format-version: 1.2 data-version: 93 date: 28:06:2012 16:19 saved-by: chebi default-namespace: chebi_ontology remark: ChEBI subsumes and replaces the Chemical Ontology first synonymtypedef: IUPAC_NAME "IUPAC NAME" synonymtypedef: FORMULA "FORMULA" synonymtypedef: SMILES "SMILES" synonymtypedef: InChI "InChI" synonymtypedef: InChIKey "InChIKey" synonymtypedef: BRAND_NAME "BRAND NAME" synonymtypedef: INN "INN" remark: developed by Michael Ashburner & Pankaj Jaiswal. remark: Author: ChEBI curation team remark: ChEBI Release version 93 remark: For any queries contact chebi-help@ebi.ac.uk ontology: chebi [Term] id: CHEBI:24431 name: chemical entity def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] [Term] id: CHEBI:23367 name: molecular entity def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] synonym: "entidades moleculares" RELATED [IUPAC:] synonym: "molekulare Entitaet" RELATED [ChEBI:] synonym: "entite moleculaire" RELATED [IUPAC:] synonym: "entidad molecular" RELATED [IUPAC:] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular entities" RELATED [IUPAC:] is_a: CHEBI:24431 [Term] id: CHEBI:24870 name: ion def: "A molecular entity having a net electric charge." [] synonym: "ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iones" RELATED [ChEBI:] synonym: "ions" RELATED [ChEBI:] synonym: "Ion" EXACT [ChEBI:] synonym: "ion" EXACT [ChEBI:] synonym: "Ionen" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:24867 name: monoatomic ion synonym: "monoatomic ions" RELATED [ChEBI:] is_a: CHEBI:24870 is_a: CHEBI:33238 [Term] id: CHEBI:23905 name: monoatomic anion synonym: "monoatomic anions" RELATED [ChEBI:] is_a: CHEBI:24867 is_a: CHEBI:22563 [Term] id: CHEBI:33429 name: monoatomic monoanion synonym: "monoatomic monoanions" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*-]" RELATED SMILES [ChEBI:] is_a: CHEBI:23905 is_a: CHEBI:36830 [Term] id: CHEBI:30151 name: aluminide(1-) def: "A monoatomic aluminium that has formula Al." [] synonym: "Aluminum anion" RELATED [NIST Chemistry WebBook:] synonym: "Al(-)" RELATED [IUPAC:] synonym: "aluminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBLSYFIUPXRQRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22325-47-9 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:33627 [Term] id: CHEBI:16042 name: halide anion alt_id: CHEBI:14384 alt_id: CHEBI:5605 synonym: "halide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "halide(1-)" RELATED [ChEBI:] synonym: "halogen anion" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] synonym: "halide anions" RELATED [ChEBI:] synonym: "halide" RELATED [UniProt:] synonym: "Halide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00462 "KEGG COMPOUND" is_a: CHEBI:33429 is_a: CHEBI:24834 [Term] id: CHEBI:17051 name: fluoride alt_id: CHEBI:49593 alt_id: CHEBI:14271 alt_id: CHEBI:5113 def: "A monoatomic fluorine that has formula F." [] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "fluoride" EXACT [UniProt:] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F(-)" RELATED [IUPAC:] synonym: "FLUORIDE ION" RELATED [PDBeChem:] synonym: "Fluoride" EXACT [KEGG COMPOUND:] synonym: "F-" RELATED [KEGG COMPOUND:] synonym: "F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14905 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16984-48-8 "CAS Registry Number" xref: ChemIDplus:16984-48-8 "CAS Registry Number" xref: ChEMBL:408051 "ChEMBL COMPOUND" xref: PDBeChem:F "PDBeChem" xref: KEGG COMPOUND:C00742 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:36895 relationship: is_conjugate_base_of CHEBI:29228 [Term] id: CHEBI:24060 name: fluoride salt synonym: "fluorides" RELATED [ChEBI:] synonym: "fluoride salts" RELATED [ChEBI:] is_a: CHEBI:33958 is_a: CHEBI:24062 relationship: has_part CHEBI:17051 [Term] id: CHEBI:28741 name: sodium fluoride alt_id: CHEBI:26713 alt_id: CHEBI:9178 def: "A metal fluoride salt with a Na(+) counterion." [] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "NaF" RELATED [IUPAC:] synonym: "Sodium fluoride" EXACT [KEGG COMPOUND:] synonym: "FNa" RELATED FORMULA [ChEBI:] synonym: "Na.F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[F-].[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUZPDOWCWNUUKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7681-49-4 "CAS Registry Number" xref: Wikipedia:Sodium_Fluoride "Wikipedia" xref: ChEMBL:526045 "ChEMBL COMPOUND" xref: KEGG COMPOUND:7681-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08142 "KEGG COMPOUND" is_a: CHEBI:24060 relationship: has_role CHEBI:25435 [Term] id: CHEBI:32129 name: diamminesilver(1+) fluoride def: "A fluoride salt that has formula Ag.F.2H3N." [] synonym: "Silver diammine fluoride" RELATED [KEGG COMPOUND:] synonym: "diamminefluorosilver" RELATED [ChemIDplus:] synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diammine silver fluoride" RELATED [ChemIDplus:] synonym: "[Ag(NH3)2]F" RELATED [IUPAC:] synonym: "Ag.F.2H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "AgFH6N2" RELATED FORMULA [ChEBI:] synonym: "[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKGRAZQBBWYLG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C12951 "KEGG COMPOUND" xref: ChemIDplus:34445-07-3 "CAS Registry Number" is_a: CHEBI:24060 relationship: has_part CHEBI:33049 [Term] id: CHEBI:30340 name: silver monofluoride def: "A silver salt that has formula AgF." [] synonym: "AgF" RELATED [IUPAC:] synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "argentous fluoride" RELATED [NIST Chemistry WebBook:] synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF" RELATED FORMULA [ChEBI:] synonym: "[F-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.FH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=REYHXKZHIMGNSE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7775-41-9 "CAS Registry Number" xref: ChemIDplus:7775-41-9 "CAS Registry Number" xref: Gmelin:122625 "Gmelin Registry Number" is_a: CHEBI:33968 is_a: CHEBI:24060 [Term] id: CHEBI:51990 name: tetrabutylammonium fluoride def: "A tetrabutylammonium salt that has formula C16H36FN." [] synonym: "N,N,N-tributylbutan-1-aminium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H36FN" RELATED FORMULA [SUBMITTER:] synonym: "[F-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPGGTKZVZWFYPV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3570522 "Beilstein Registry Number" xref: ChemIDplus:429-41-4 "CAS Registry Number" xref: ChEMBL:718164 "ChEMBL COMPOUND" is_a: CHEBI:24060 is_a: CHEBI:51992 [Term] id: CHEBI:49499 name: beryllium difluoride def: "A compound of beryllium (+2 oxidation state) and fluoride in the ratio 1:2." [] synonym: "BeF2" RELATED [ChemIDplus:] synonym: "Be2F4" RELATED [ChemIDplus:] synonym: "Beryllium fluoride" RELATED [ChemIDplus:] synonym: "BeF2" RELATED FORMULA [ChEBI:] synonym: "F[Be]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKFIPKXQBZXMW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7787-49-7 "CAS Registry Number" xref: Gmelin:95146 "Gmelin Registry Number" xref: ChemIDplus:7787-49-7 "CAS Registry Number" xref: MetaCyc:CPD0-1230 "MetaCyc" xref: CiteXplore:11897645 "PubMed citation" is_a: CHEBI:33780 is_a: CHEBI:24060 [Term] id: CHEBI:17996 name: chloride alt_id: CHEBI:13970 alt_id: CHEBI:48804 alt_id: CHEBI:13291 alt_id: CHEBI:3731 alt_id: CHEBI:3616 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] synonym: "Chloride(1-)" RELATED [ChemIDplus:] synonym: "Cl(-)" RELATED [IUPAC:] synonym: "chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine anion" RELATED [NIST Chemistry WebBook:] synonym: "CHLORIDE ION" RELATED [PDBeChem:] synonym: "Cl(-)" RELATED [UniProt:] synonym: "Cl-" RELATED [KEGG COMPOUND:] synonym: "Chloride" EXACT [KEGG COMPOUND:] synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14910 "Gmelin Registry Number" xref: UM-BBD:c0884 "UM-BBD compID" xref: ChEMBL:408052 "ChEMBL COMPOUND" xref: Beilstein:3587171 "Beilstein Registry Number" xref: ChemIDplus:16887-00-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16887-00-6 "CAS Registry Number" xref: PDBeChem:CL "PDBeChem" xref: KEGG COMPOUND:C00698 "KEGG COMPOUND" xref: KEGG COMPOUND:C00115 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:33432 relationship: is_conjugate_base_of CHEBI:17883 [Term] id: CHEBI:23114 name: chloride salt synonym: "chlorides" RELATED [ChEBI:] synonym: "chloride salts" RELATED [ChEBI:] is_a: CHEBI:33958 relationship: has_part CHEBI:17996 is_a: CHEBI:23117 [Term] id: CHEBI:36093 name: inorganic chloride salt synonym: "inorganic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:24839 [Term] id: CHEBI:6636 name: magnesium dichloride def: "A magnesium halide that has formula Cl2Mg." [] synonym: "Magnesium chloride" RELATED [KEGG COMPOUND:] synonym: "[MgCl2]" RELATED [MolBase:] synonym: "MgCl2" RELATED [IUPAC:] synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "Magnesiumchlorid" RELATED [ChEBI:] synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].[Cl-].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRXJAOTZQYOKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7786-30-3 "CAS Registry Number" xref: Gmelin:9305 "Gmelin Registry Number" xref: ChemIDplus:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C07755 "KEGG COMPOUND" xref: MolBase:1868 "MolBase" is_a: CHEBI:33975 is_a: CHEBI:36093 is_a: CHEBI:51234 [Term] id: CHEBI:31206 name: ammonium chloride def: "An inorganic chloride salt that has formula ClH4N." [] synonym: "Ammoniumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "NH4Cl" RELATED [IUPAC:] synonym: "[NH4]Cl" RELATED [IUPAC:] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloride" EXACT [KEGG COMPOUND:] synonym: "ClH4N" RELATED FORMULA [ChEBI:] synonym: "Cl.H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.H3N/h1H;1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXLAEXVIDQMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:10120 "Gmelin Registry Number" xref: KEGG COMPOUND:12125-02-9 "CAS Registry Number" xref: NIST Chemistry WebBook:12125-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C12538 "KEGG COMPOUND" xref: ChemIDplus:12125-02-9 "CAS Registry Number" xref: Wikipedia:Ammonium_Chloride "Wikipedia" xref: ChEMBL:774890 "ChEMBL COMPOUND" is_a: CHEBI:36093 is_a: CHEBI:47704 [Term] id: CHEBI:3312 name: calcium dichloride def: "A calcium salt that has formula CaCl2." [] synonym: "Calcium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "CaCl2" RELATED [IUPAC:] synonym: "[CaCl2]" RELATED [MolBase:] synonym: "calcium chloride anhydrous" RELATED [ChemIDplus:] synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CaCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVMQQNJUSDDNG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MolBase:1869 "MolBase" xref: KEGG COMPOUND:10043-52-4 "CAS Registry Number" xref: NIST Chemistry WebBook:10043-52-4 "CAS Registry Number" xref: Wikipedia:Calcium_Chloride "Wikipedia" xref: ChEMBL:774619 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08130 "KEGG COMPOUND" xref: ChemIDplus:10043-52-4 "CAS Registry Number" xref: DrugBank:DB01164 "DrugBank" is_a: CHEBI:35156 is_a: CHEBI:36093 [Term] id: CHEBI:26710 name: sodium chloride def: "An inorganic chloride salt having sodium(1+) as the counterion." [] synonym: "common salt" RELATED [ChemIDplus:] synonym: "chlorure de sodium" RELATED [ChEBI:] synonym: "sodium chloride" EXACT [ChEBI:] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "table salt" RELATED [ChemIDplus:] synonym: "halite" RELATED [NIST Chemistry WebBook:] synonym: "rock salt" RELATED [ChemIDplus:] synonym: "Kochsalz" RELATED [ChEBI:] synonym: "NaCl" RELATED [IUPAC:] synonym: "salt" RELATED [ChemIDplus:] synonym: "natrii chloridum" RELATED [ChEBI:] synonym: "cloruro sodico" RELATED [ChEBI:] synonym: "Natriumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAPWRFPIFSIZLT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:13673 "Gmelin Registry Number" xref: Wikipedia:Sodium_Chloride "Wikipedia" xref: NIST Chemistry WebBook:7647-14-5 "CAS Registry Number" xref: ChemIDplus:7647-14-5 "CAS Registry Number" xref: ChEMBL:774525 "ChEMBL COMPOUND" xref: Beilstein:3534976 "Beilstein Registry Number" is_a: CHEBI:36093 is_a: CHEBI:38702 [Term] id: CHEBI:46715 name: halite synonym: "Halit" RELATED [ChEBI:] synonym: "Steinsalz" RELATED [ChEBI:] synonym: "halite" EXACT [ChemIDplus:] synonym: "ClNa" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:14762-51-7 "CAS Registry Number" xref: Gmelin:74542 "Gmelin Registry Number" xref: Gmelin:339371 "Gmelin Registry Number" is_a: CHEBI:46714 is_a: CHEBI:26710 [Term] id: CHEBI:30341 name: silver monochloride def: "A silver salt that has formula AgCl." [] synonym: "AgCl" RELATED [IUPAC:] synonym: "Silver chloride" RELATED [NIST Chemistry WebBook:] synonym: "silver monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgCl]" RELATED [MolBase:] synonym: "AgCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKZLPVFGJNLROG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-90-6 "CAS Registry Number" xref: MolBase:739 "MolBase" xref: Gmelin:122614 "Gmelin Registry Number" is_a: CHEBI:33968 is_a: CHEBI:36093 [Term] id: CHEBI:32588 name: potassium chloride def: "A metal chloride salt with a K(+) counterion." [] synonym: "Klotrix" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Klor-con" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Monopotassium chloride" RELATED [DrugBank:] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[KCl]" RELATED [MolBase:] synonym: "KCl" RELATED [IUPAC:] synonym: "sylvite" RELATED [ChEBI:] synonym: "muriate of potash" RELATED [NIST Chemistry WebBook:] synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Kaliumchlorid" RELATED [ChEBI:] synonym: "ClK" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCUXLLCKKVVCTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774682 "ChEMBL COMPOUND" xref: MolBase:881 "MolBase" xref: DrugBank:DB00761 "DrugBank" xref: Wikipedia:Potassium_Chloride "Wikipedia" xref: NIST Chemistry WebBook:7447-40-7 "CAS Registry Number" xref: KEGG DRUG:D02060 "KEGG DRUG" xref: ChemIDplus:7447-40-7 "CAS Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36093 [Term] id: CHEBI:35696 name: cobalt dichloride def: "Chloride of cobalt in which the metal is in the +2 oxidation state." [] synonym: "cobaltous chloride anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "cobalt(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous dichloride" RELATED [ChemIDplus:] synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt muriate" RELATED [ChemIDplus:] synonym: "cobalt chloride" RELATED [ChEBI:] synonym: "Kobaltdichlorid" RELATED [ChEBI:] synonym: "Kobalt chlorid" RELATED [ChemIDplus:] synonym: "cobaltous chloride" RELATED [ChemIDplus:] synonym: "CoCl2" RELATED [IUPAC:] synonym: "Kobalt(II)-chlorid" RELATED [ChEBI:] synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorocobalt" RELATED [ChemIDplus:] synonym: "Cl2Co" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GVPFVAHMJGGAJG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:9298 "Gmelin Registry Number" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:16426290 "PubMed citation" xref: NIST Chemistry WebBook:7646-79-9 "CAS Registry Number" xref: CiteXplore:1108802 "PubMed citation" xref: Beilstein:3902826 "Beilstein Registry Number" xref: Wikipedia:Cobalt(II)_chloride "Wikipedia" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: ChemIDplus:7646-79-9 "CAS Registry Number" relationship: has_part CHEBI:48828 is_a: CHEBI:35698 is_a: CHEBI:36093 [Term] id: CHEBI:53503 name: cobalt chloride hexahydrate def: "A hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6." [] synonym: "Cobalt(II) chloride--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt(II) chloride hexahydrate" RELATED [ChemIDplus:] synonym: "Cobalt chloride hexahydrate" EXACT [ChemIDplus:] synonym: "Cobalt dichloride hexahydrate" RELATED [ChemIDplus:] synonym: "cobalt(2+) dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2CoH12O6" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFHNAMRJFCEERV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:16833 "Gmelin Registry Number" xref: ChemIDplus:7791-13-1 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:35696 [Term] id: CHEBI:36383 name: strontium dichloride def: "A strontium salt that has formula Cl2Sr." [] synonym: "SrCl2" RELATED [IUPAC:] synonym: "strontium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2Sr" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBGXTDRMVNFER-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:463924 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10476-85-4 "CAS Registry Number" xref: ChemIDplus:10476-85-4 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:36384 [Term] id: CHEBI:36385 name: strontium dichloride hexahydrate def: "A strontium salt that has formula Cl2H12O6Sr." [] synonym: "strontium dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "SrCl2.6H2O" RELATED [IUPAC:] synonym: "strontium chloride hexahydrate" RELATED [ChemIDplus:] synonym: "Cl2H12O6Sr" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMGRXJSJSONEEG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10025-70-4 "CAS Registry Number" is_a: CHEBI:36384 relationship: has_part CHEBI:36383 is_a: CHEBI:35505 [Term] id: CHEBI:37117 name: thallium monochloride def: "A thallium molecular entity that has formula ClTl." [] synonym: "thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "TlCl" RELATED [IUPAC:] synonym: "[TlCl]" RELATED [ChEBI:] synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "thallous chloride" RELATED [NIST Chemistry WebBook:] synonym: "thallium chloride" RELATED [ChemIDplus:] synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Cl[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:25486 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-12-0 "CAS Registry Number" xref: ChemIDplus:7791-12-0 "CAS Registry Number" xref: Gmelin:13669 "Gmelin Registry Number" is_a: CHEBI:37110 is_a: CHEBI:36093 [Term] id: CHEBI:32213 name: ((201)Tl)thallium monochloride def: "A thallium monochloride that has formula ClTl." [] synonym: "thallium-201 chloride" RELATED [ChemIDplus:] synonym: "(201)TlCl" RELATED [IUPAC:] synonym: "((201)Tl)thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "((201)Tl)thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Tl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-RYDPDVNUSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774486 "ChEMBL COMPOUND" xref: KEGG DRUG:D02402 "KEGG DRUG" xref: ChemIDplus:55172-29-7 "CAS Registry Number" is_a: CHEBI:37117 relationship: has_part CHEBI:37804 [Term] id: CHEBI:48607 name: lithium chloride def: "A metal chloride salt with a Li(+) counterion." [] synonym: "chlorure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "LiCl" RELATED [IUPAC:] synonym: "lithii chloridum" RELATED [ChEBI:] synonym: "Lithiumchlorid" RELATED [ChEBI:] synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cloruro de litio" RELATED [ChEBI:] synonym: "ClLi" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Li/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGKDLIKAYFUFQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7447-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7447-41-8 "CAS Registry Number" xref: ChEMBL:281856 "ChEMBL COMPOUND" is_a: CHEBI:36093 relationship: has_role CHEBI:35477 is_a: CHEBI:35478 [Term] id: CHEBI:49976 name: zinc dichloride def: "A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions." [] synonym: "Zinkchlorid" RELATED [ChemIDplus:] synonym: "butter of zinc" RELATED [ChemIDplus:] synonym: "ZnCl2" RELATED [IUPAC:] synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure de zinc" RELATED [ChemIDplus:] synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc chloride, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "zinc chloride" RELATED [ChemIDplus:] synonym: "dichlorozinc" RELATED [NIST Chemistry WebBook:] synonym: "Cl2Zn" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JIAARYAFYJHUJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:430396 "Gmelin Registry Number" xref: ChemIDplus:7646-85-7 "CAS Registry Number" xref: KEGG DRUG:D02058 "KEGG DRUG" xref: ChEMBL:774630 "ChEMBL COMPOUND" xref: MolBase:1125 "MolBase" xref: Wikipedia:Zinc_Chloride "Wikipedia" xref: CiteXplore:7615984 "PubMed citation" xref: NIST Chemistry WebBook:7646-85-7 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:27364 [Term] id: CHEBI:49553 name: copper(II) chloride def: "Chloride of copper in which the metal is in the +2 oxidation state." [] synonym: "copper(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cupric chloride" RELATED [ChemIDplus:] synonym: "copper dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper bichloride" RELATED [ChemIDplus:] synonym: "Copper(2+)chloride" RELATED [ChemIDplus:] synonym: "Copper dichloride" RELATED [ChemIDplus:] synonym: "Cupric dichloride" RELATED [ChemIDplus:] synonym: "copper(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cupric chloride anhydrous" RELATED [ChemIDplus:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper chloride (CuCl2)" RELATED [ChemIDplus:] synonym: "Coclor" RELATED [NIST Chemistry WebBook:] synonym: "Copper(II) chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Copper(II) chloride (1:2)" RELATED [ChemIDplus:] synonym: "Copper(II) chloride" EXACT [ChemIDplus:] synonym: "CuCl2" RELATED [NIST Chemistry WebBook:] synonym: "Coppertrace" RELATED [NIST Chemistry WebBook:] synonym: "Copper(2+) chloride" RELATED [NIST Chemistry WebBook:] synonym: "Cupric chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Cl2Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTQZVOHEJQUHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:9300 "Gmelin Registry Number" xref: ChemIDplus:7447-39-4 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Beilstein:8128168 "Beilstein Registry Number" xref: PDBeChem:CUL "PDBeChem" xref: Wikipedia:Cupric_Chloride "Wikipedia" xref: NIST Chemistry WebBook:7447-39-4 "CAS Registry Number" xref: ChEMBL:774504 "ChEMBL COMPOUND" is_a: CHEBI:36093 relationship: has_part CHEBI:29036 [Term] id: CHEBI:53472 name: copper(I) chloride def: "Chloride of copper in which the metal is in the +1 oxidation state." [] synonym: "CuCl" RELATED [NIST Chemistry WebBook:] synonym: "Dicopper dichloride" RELATED [ChemIDplus:] synonym: "Copper monochloride" RELATED [ChemIDplus:] synonym: "Cuprous chloride" RELATED [ChemIDplus:] synonym: "Cu-lyt" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper(I) chloride" EXACT [ChemIDplus:] synonym: "Cuproid" RELATED [NIST Chemistry WebBook:] synonym: "Copper(1+) chloride" RELATED [ChemIDplus:] synonym: "copper(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper chloride (CuCl)" RELATED [ChemIDplus:] synonym: "ClCu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Cu/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBLHERUFWYNTN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-89-6 "CAS Registry Number" xref: Gmelin:13676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7758-89-6 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Beilstein:8127933 "Beilstein Registry Number" is_a: CHEBI:36093 relationship: has_part CHEBI:49552 relationship: has_role CHEBI:33904 relationship: has_role CHEBI:33286 [Term] id: CHEBI:62843 name: beryllium dichloride def: "A compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2." [] synonym: "beryllium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "BeCl2" RELATED [ChEBI:] synonym: "Beryllium chloride" RELATED [ChemIDplus:] synonym: "BeCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Be]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWBPNIJBHRISSS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:21210824 "PubMed citation" xref: CiteXplore:18217749 "PubMed citation" xref: CiteXplore:20981383 "PubMed citation" xref: CiteXplore:17567115 "PubMed citation" xref: CiteXplore:1723493 "PubMed citation" xref: ChemIDplus:7787-47-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7787-47-5 "CAS Registry Number" xref: CiteXplore:18373946 "PubMed citation" xref: CiteXplore:3438228 "PubMed citation" xref: CiteXplore:7770008 "PubMed citation" xref: CiteXplore:18651739 "PubMed citation" xref: CiteXplore:1287261 "PubMed citation" xref: Wikipedia:Beryllium_chloride "Wikipedia" xref: CiteXplore:4549042 "PubMed citation" xref: CiteXplore:21196457 "PubMed citation" xref: Reaxys:10773355 "Reaxys Registry Number" xref: CiteXplore:2109906 "PubMed citation" xref: CiteXplore:8720934 "PubMed citation" is_a: CHEBI:33780 is_a: CHEBI:36093 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:50902 [Term] id: CHEBI:63020 name: yttrium chloride def: "The inorganic chloride salt of yttrium(III)" [] synonym: "yttrium(III) chloride" RELATED [SUBMITTER:] synonym: "yttrium trichloride" RELATED [ChEBI:] synonym: "YCl3" RELATED [ChEBI:] synonym: "Cl3Y" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Cl-].[Y+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Y/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMOZDDGXKIOLL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3660161 "Reaxys Registry Number" xref: ChemIDplus:10361-92-9 "CAS Registry Number" xref: Wikipedia:Yttrium(III)_chloride "Wikipedia" is_a: CHEBI:36093 is_a: CHEBI:37203 relationship: has_role CHEBI:35223 [Term] id: CHEBI:63039 name: caesium chloride def: "The inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions." [] synonym: "caesium monochloride" RELATED [ChEBI:] synonym: "cesium(I) chloride" RELATED [ChEBI:] synonym: "cesium chloride" RELATED [SUBMITTER:] synonym: "Cesium monochloride" RELATED [ChemIDplus:] synonym: "caesium(I) chloride" RELATED [ChEBI:] synonym: "caesium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Tricesium trichloride" RELATED [ChemIDplus:] synonym: "ClCs" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Cs/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIYUHDOJVYHVIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11058836 "PubMed citation" xref: Reaxys:3534981 "Reaxys Registry Number" xref: Wikipedia:Cesium_chloride "Wikipedia" xref: ChemIDplus:7647-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7647-17-8 "CAS Registry Number" xref: CiteXplore:698485 "PubMed citation" is_a: CHEBI:36093 is_a: CHEBI:37128 relationship: has_role CHEBI:63060 relationship: has_role CHEBI:50514 [Term] id: CHEBI:63041 name: manganese(II) chloride def: "A manganese coordination entity in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure." [] synonym: "Manganese(II) chloride (1:2)" RELATED [ChemIDplus:] synonym: "manganese(II) dichloride" RELATED [ChEBI:] synonym: "manganous dichloride" RELATED [NIST Chemistry WebBook:] synonym: "manganous chloride" RELATED [SUBMITTER:] synonym: "manganese(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Manganous chloride" RELATED [ChemIDplus:] synonym: "dichlorure de manganese" RELATED [ChEBI:] synonym: "Mangandichlorid" RELATED [ChEBI:] synonym: "Manganese bichloride" RELATED [ChemIDplus:] synonym: "Cl2Mn" RELATED FORMULA [ChEBI:] synonym: "Cl[Mn]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Mn/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLFNIEUTAYBVOC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8128170 "Reaxys Registry Number" xref: ChemIDplus:7773-01-5 "CAS Registry Number" xref: CiteXplore:4476198 "PubMed citation" xref: CiteXplore:146543 "PubMed citation" xref: NIST Chemistry WebBook:7773-01-5 "CAS Registry Number" xref: ChEMBL:774644 "ChEMBL COMPOUND" xref: CiteXplore:98204 "PubMed citation" xref: Wikipedia:Manganese(II)_chloride "Wikipedia" xref: CiteXplore:101555 "PubMed citation" xref: CiteXplore:4771199 "PubMed citation" xref: CiteXplore:3143594 "PubMed citation" is_a: CHEBI:35117 is_a: CHEBI:36093 [Term] id: CHEBI:63317 name: barium chloride def: "The inorganic dichloride salt of barium." [] synonym: "BaCl2" RELATED [MetaCyc:] synonym: "barium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "BaCl2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDIHJSXYQDMJHN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Wikipedia:Barium_chloride "Wikipedia" xref: ChemIDplus:10361-37-2 "CAS Registry Number" xref: CiteXplore:21601246 "PubMed citation" xref: Reaxys:1209229 "Reaxys Registry Number" xref: NIST Chemistry WebBook:10361-37-2 "CAS Registry Number" xref: Reaxys:8128158 "Reaxys Registry Number" xref: MetaCyc:CPD0-1592 "MetaCyc" is_a: CHEBI:36093 is_a: CHEBI:63320 relationship: has_role CHEBI:50509 [Term] id: CHEBI:36094 name: organic chloride salt synonym: "organic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:51069 [Term] id: CHEBI:36807 name: hydrochloride def: "A salt formally resulting from the reaction of hydrochloric acid with an organic base." [] synonym: "hydrochlorides" RELATED [ChEBI:] synonym: "Hydrochlorid" RELATED [ChEBI:] synonym: "hydrochloride salts" RELATED [ChEBI:] is_a: CHEBI:36094 [Term] id: CHEBI:36808 name: duloxetine hydrochloride def: "A hydrochloride that has formula C18H20ClNOS." [] synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:36796 [Term] id: CHEBI:36806 name: (R)-duloxetine hydrochloride def: "A duloxetine hydrochloride that has formula C18H20ClNOS." [] synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:802276 "ChEMBL COMPOUND" xref: Beilstein:9958563 "Beilstein Registry Number" is_a: CHEBI:36808 relationship: has_part CHEBI:36797 [Term] id: CHEBI:31526 name: (S)-duloxetine hydrochloride def: "A duloxetine hydrochloride in which the duloxetine moiety has S configuration." [] synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:] synonym: "Cymbalta" RELATED [ChemIDplus:] synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NOS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8168890 "Beilstein Registry Number" xref: KEGG DRUG:D01179 "KEGG DRUG" xref: Reaxys:8168890 "Reaxys Registry Number" xref: ChemIDplus:136434-34-9 "CAS Registry Number" xref: ChEMBL:774279 "ChEMBL COMPOUND" relationship: has_role CHEBI:35469 is_a: CHEBI:36808 relationship: has_part CHEBI:36795 [Term] id: CHEBI:31519 name: dothiepin hydrochloride def: "A tricyclic antidepressant that has formula C19H22NS.Cl." [] synonym: "dosulepin chloride" RELATED [ChemIDplus:] synonym: "Prothiaden" RELATED [ChemIDplus:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dosulepin hydrochloride" RELATED [ChemIDplus:] synonym: "dothiepin hydrochloride" EXACT [ChemIDplus:] synonym: "C19H22NS.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01546 "KEGG DRUG" xref: ChemIDplus:897-15-4 "CAS Registry Number" xref: Beilstein:4339832 "Beilstein Registry Number" relationship: has_part CHEBI:36798 is_a: CHEBI:36809 is_a: CHEBI:36807 [Term] id: CHEBI:36804 name: cis-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-CULRIWENSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25627-39-8 "CAS Registry Number" xref: Beilstein:5892556 "Beilstein Registry Number" is_a: CHEBI:31519 relationship: has_part CHEBI:36802 [Term] id: CHEBI:36805 name: trans-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "trans-prothiadene hydrochloride" RELATED [ChemIDplus:] synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-SJDTYFKWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3637519 "Beilstein Registry Number" xref: ChemIDplus:25627-36-5 "CAS Registry Number" xref: ChEMBL:1192011 "ChEMBL COMPOUND" is_a: CHEBI:31519 relationship: has_part CHEBI:36803 [Term] id: CHEBI:39440 name: BRACO-19 def: "A hydrochloride that has formula C35H46Cl3N7O2." [] synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) trihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "BRACO19" RELATED [ChEBI:] synonym: "C35H46Cl3N7O2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJAPNWJRLLDPAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10514111 "Beilstein Registry Number" relationship: has_part CHEBI:33534 is_a: CHEBI:36807 [Term] id: CHEBI:2380 name: acebutolol hydrochloride def: "The hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride." [] synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" RELATED [ChemIDplus:] synonym: "Neptal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Sectral" RELATED BRAND_NAME [ChemIDplus:] synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "Prent" RELATED BRAND_NAME [ChemIDplus:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride" RELATED [ChemIDplus:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28N2O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTUFKADDDORSSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34381-68-5 "CAS Registry Number" xref: Beilstein:6080568 "Beilstein Registry Number" xref: KEGG COMPOUND:34381-68-5 "CAS Registry Number" xref: DrugBank:DB01193 "DrugBank" xref: KEGG DRUG:D00597 "KEGG DRUG" xref: KEGG COMPOUND:C07677 "KEGG COMPOUND" xref: ChEMBL:774764 "ChEMBL COMPOUND" xref: Gmelin:2181029 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:62101 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35524 [Term] id: CHEBI:2619 name: amantadine hydrochloride def: "A hydrochloride that has formula C10H18ClN." [] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride" RELATED [IUPAC:] synonym: "1-Adamantylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantane hydrochloride" RELATED [ChemIDplus:] synonym: "Symmetrel" RELATED BRAND_NAME [DrugBank:] synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "1-Aminoadamantene hydrochlorid" RELATED [ChemIDplus:] synonym: "1-Adamantanamine hydrochloride" RELATED [ChemIDplus:] synonym: "C10H18ClN" RELATED FORMULA [ChEBI:] synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOLHOYHSEKDWQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07939 "KEGG COMPOUND" xref: ChemIDplus:665-66-7 "CAS Registry Number" xref: Gmelin:838463 "Gmelin Registry Number" xref: Beilstein:4198854 "Beilstein Registry Number" xref: ChEMBL:552635 "ChEMBL COMPOUND" xref: KEGG DRUG:D00777 "KEGG DRUG" xref: KEGG COMPOUND:665-66-7 "CAS Registry Number" xref: DrugBank:DB00915 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:48320 [Term] id: CHEBI:9016 name: arsphenamine def: "A diarsene that has formula C12H14As2Cl2N2O2." [] synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "Salvarsan" RELATED [KEGG COMPOUND:] synonym: "arsenphenolamine hydrochloride" RELATED [ChemIDplus:] synonym: "Arsphenamine" EXACT [KEGG COMPOUND:] synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" RELATED [IUPAC:] synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" RELATED [ChemIDplus:] synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" RELATED [ChemIDplus:] synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ehrlich 606" RELATED [ChemIDplus:] synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLAXZGHHBIJLAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C11744 "KEGG COMPOUND" xref: Gmelin:269938 "Gmelin Registry Number" is_a: CHEBI:33406 relationship: has_role CHEBI:36051 is_a: CHEBI:36807 is_a: CHEBI:50954 relationship: has_part CHEBI:50958 [Term] id: CHEBI:3612 name: chlordiazepoxide hydrochloride def: "A hydrochloride that has formula C16H14ClN3O.HCl." [] synonym: "A-Poxide" RELATED BRAND_NAME [ChemIDplus:] synonym: "Elenium" RELATED BRAND_NAME [DrugBank:] synonym: "chlordiazepoxide monohydrochloride" RELATED [ChemIDplus:] synonym: "Cebrum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Reliberan" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lentotran" RELATED BRAND_NAME [ChemIDplus:] synonym: "Librium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Balance" RELATED BRAND_NAME [DrugBank:] synonym: "Benzodiapin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Psichial" RELATED BRAND_NAME [ChemIDplus:] synonym: "Seren Vita" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ansiacal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Labican" RELATED BRAND_NAME [ChemIDplus:] synonym: "Equibral" RELATED BRAND_NAME [ChemIDplus:] synonym: "Viansin" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H14ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C16H15Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLFJMQTNDSRFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3639552 "Beilstein Registry Number" xref: ChemIDplus:438-41-5 "CAS Registry Number" xref: ChEMBL:774654 "ChEMBL COMPOUND" xref: KEGG DRUG:D00693 "KEGG DRUG" xref: DrugBank:DB00475 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:35474 relationship: has_part CHEBI:3611 [Term] id: CHEBI:3649 name: chlorpromazine hydrochloride def: "The hydrochloride salt of chlorpromazine." [] synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Chlorpromazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Aminazin" RELATED BRAND_NAME [DrugBank:] synonym: "Plegomazin" RELATED BRAND_NAME [DrugBank:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride" RELATED [ChemIDplus:] synonym: "Ampliactil" RELATED BRAND_NAME [DrugBank:] synonym: "Chlorazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hibernal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Propaphenin" RELATED BRAND_NAME [DrugBank:] synonym: "Largactil" RELATED BRAND_NAME [DrugBank:] synonym: "Chloropromazine monohydrochloride" RELATED [KEGG COMPOUND:] synonym: "chlorpromazinium chloride" RELATED [ChemIDplus:] synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBSMERQALIEGJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69-09-0 "CAS Registry Number" xref: Beilstein:3779989 "Beilstein Registry Number" xref: KEGG DRUG:D00789 "KEGG DRUG" xref: KEGG COMPOUND:69-09-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C07952 "KEGG COMPOUND" xref: DrugBank:DB00477 "DrugBank" xref: ChEMBL:650303 "ChEMBL COMPOUND" relationship: has_role CHEBI:37930 relationship: has_part CHEBI:3647 is_a: CHEBI:38093 is_a: CHEBI:36807 [Term] id: CHEBI:5882 name: imipramine hydrochloride def: "A tricyclic antidepressant that has formula C19H24N2.HCl." [] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Tofranil" RELATED BRAND_NAME [ChemIDplus:] synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Antideprin hydrochloride" RELATED [ChemIDplus:] synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H25ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZZXIYZZBJDEEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00815 "KEGG DRUG" xref: ChemIDplus:113-52-0 "CAS Registry Number" xref: ChEMBL:643658 "ChEMBL COMPOUND" xref: KEGG COMPOUND:113-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C07982 "KEGG COMPOUND" xref: Gmelin:1590712 "Gmelin Registry Number" xref: Beilstein:3576963 "Beilstein Registry Number" is_a: CHEBI:36809 relationship: has_part CHEBI:47499 is_a: CHEBI:36807 [Term] id: CHEBI:48556 name: medetomidine hydrochloride def: "A hydrochloride that has formula C13H16N2.HCl." [] synonym: "Domitor" RELATED BRAND_NAME [ChEBI:] synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MPV 785" RELATED [ChemIDplus:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86347-15-1 "CAS Registry Number" xref: KEGG DRUG:D04883 "KEGG DRUG" xref: ChEMBL:648514 "ChEMBL COMPOUND" xref: Beilstein:4890476 "Beilstein Registry Number" is_a: CHEBI:36807 [Term] id: CHEBI:31472 name: dexmedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "Precedex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-MERQFXBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8937629 "Beilstein Registry Number" xref: KEGG DRUG:D01205 "KEGG DRUG" xref: ChemIDplus:145108-58-3 "CAS Registry Number" relationship: has_part CHEBI:4466 relationship: has_role CHEBI:35717 is_a: CHEBI:48556 relationship: is_enantiomer_of CHEBI:48557 [Term] id: CHEBI:48557 name: levomedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2.HCl" RELATED FORMULA [ChEBI:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-RFVHGSKJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8441403 "Beilstein Registry Number" is_a: CHEBI:48556 relationship: has_part CHEBI:48555 relationship: is_enantiomer_of CHEBI:31472 [Term] id: CHEBI:48566 name: thioridazine hydrochloride alt_id: CHEBI:48564 alt_id: CHEBI:9567 def: "A hydrochloride that has formula C21H26N2S2.HCl." [] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Aldazine" RELATED BRAND_NAME [DrugBank:] synonym: "Melleretten" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine chloride" RELATED [ChemIDplus:] synonym: "Ridazine" RELATED BRAND_NAME [DrugBank:] synonym: "Mallorol" RELATED [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazin" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine Hcl" RELATED [DrugBank:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2S2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H27ClN2S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZFNXWQNBYZDAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4170703 "Beilstein Registry Number" xref: ChEMBL:774867 "ChEMBL COMPOUND" xref: KEGG DRUG:D00798 "KEGG DRUG" xref: DrugBank:DB00679 "DrugBank" xref: ChemIDplus:130-61-0 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9566 relationship: has_role CHEBI:35476 [Term] id: CHEBI:9399 name: tamsulosin hydrochloride def: "A hydrochloride that has formula C20H28N2O5S.HCl." [] synonym: "Harnal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" RELATED [ChemIDplus:] synonym: "YM 617" RELATED [ChemIDplus:] synonym: "Flomax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "LY253351" RELATED [ChemIDplus:] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED BRAND_NAME [ChemIDplus:] synonym: "Omnic" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pradif" RELATED BRAND_NAME [ChemIDplus:] synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N2O5S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIZZTHXZRDOFM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00706 "DrugBank" xref: ChEMBL:774865 "ChEMBL COMPOUND" xref: ChemIDplus:106463-17-6 "CAS Registry Number" xref: KEGG DRUG:D01024 "KEGG DRUG" xref: Patent:WO2007031823 "Patent" xref: Beilstein:6897600 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9398 [Term] id: CHEBI:8714 name: quinapril hydrochloride def: "A hydrochloride that has formula C25H31ClN2O5." [] synonym: "Accuprin" RELATED BRAND_NAME [DrugBank:] synonym: "Acequin" RELATED BRAND_NAME [DrugBank:] synonym: "Acuitel" RELATED BRAND_NAME [DrugBank:] synonym: "Quinazil" RELATED BRAND_NAME [DrugBank:] synonym: "Accupro" RELATED BRAND_NAME [DrugBank:] synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Accupril" RELATED BRAND_NAME [DrugBank:] synonym: "Korec" RELATED BRAND_NAME [DrugBank:] synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "C25H30N2O5.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBBLRJGOOANPTQ-JKVLGAQCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07340 "KEGG COMPOUND" xref: KEGG COMPOUND:82586-55-8 "CAS Registry Number" xref: KEGG DRUG:D00459 "KEGG DRUG" xref: ChEMBL:774962 "ChEMBL COMPOUND" xref: Beilstein:5699760 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8713 [Term] id: CHEBI:50003 name: amineptine hydrochloride def: "A hydrochloride that has formula C22H28ClNO2." [] synonym: "N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride" RELATED [IUPAC:] synonym: "Maneon" RELATED BRAND_NAME [DrugBank:] synonym: "Survector" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDPUXONTAVMIKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5682493 "Beilstein Registry Number" xref: ChEMBL:1178480 "ChEMBL COMPOUND" xref: ChemIDplus:30272-08-3 "CAS Registry Number" relationship: has_part CHEBI:32499 is_a: CHEBI:36807 [Term] id: CHEBI:6439 name: levobunolol hydrochloride def: "A hydrochloride that has formula C17H25NO3.HCl." [] synonym: "Betagan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Levobunolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C[C@H](O)COc1cccc2C(=O)CCCc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNTDOBSIBZKFCP-YDALLXLXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27912-14-7 "CAS Registry Number" xref: ChEMBL:775128 "ChEMBL COMPOUND" xref: KEGG DRUG:D01025 "KEGG DRUG" xref: KEGG COMPOUND:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C08228 "KEGG COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:6438 [Term] id: CHEBI:50140 name: methadone hydrochloride def: "A hydrochloride that has formula C21H28ClNO." [] synonym: "Physeptone" RELATED BRAND_NAME [DrugBank:] synonym: "Heptadon" RELATED BRAND_NAME [DrugBank:] synonym: "Algolysin" RELATED [ChemIDplus:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenadone hydrochloride" RELATED [DrugBank:] synonym: "(+-)-methadone hydrochloride" RELATED [DrugBank:] synonym: "Dolophine hydrochloride" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Adolan" RELATED BRAND_NAME [DrugBank:] synonym: "DL-Methadone hydrochloride" RELATED [DrugBank:] synonym: "C21H28ClNO" RELATED FORMULA [ChEBI:] synonym: "C21H27NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJQXCDYVZAHXNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:1095-90-5 "CAS Registry Number" xref: Beilstein:3919789 "Beilstein Registry Number" xref: ChEMBL:774776 "ChEMBL COMPOUND" xref: ChemIDplus:1095-90-5 "CAS Registry Number" xref: KEGG DRUG:D02102 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:6807 [Term] id: CHEBI:5819 name: hydroxyzine hydrochloride def: "A hydrochloride that has formula C21H27ClN2O2.2HCl." [] synonym: "Hydroxyzine dihydrochloride" RELATED [ChemIDplus:] synonym: "Hydroxyzine HCl" RELATED [ChemIDplus:] synonym: "Atarax" RELATED BRAND_NAME [ChemIDplus:] synonym: "C21H27ClN2O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H29Cl3N2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOMHKZSQFYSBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00557 "DrugBank" xref: Beilstein:3797994 "Beilstein Registry Number" xref: KEGG DRUG:D00672 "KEGG DRUG" xref: ChemIDplus:2192-20-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:5818 [Term] id: CHEBI:50224 name: dexrazoxane hydrochloride def: "A hydrochloride that has formula C11H17ClN4O4." [] synonym: "Totect" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zinecard" RELATED BRAND_NAME [DrugBank:] synonym: "Cardioxane" RELATED BRAND_NAME [DrugBank:] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17ClN4O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIFMNMPSIYHKDN-FJXQXJEOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149003-01-0 "CAS Registry Number" xref: DrugBank:DB00380 "DrugBank" xref: ChEMBL:774729 "ChEMBL COMPOUND" xref: Beilstein:11305963 "Beilstein Registry Number" relationship: has_part CHEBI:50223 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35554 relationship: has_role CHEBI:38161 relationship: has_role CHEBI:35705 is_a: CHEBI:36807 [Term] id: CHEBI:50362 name: cimetidine hydrochloride def: "A hydrochloride that has formula C10H17ClN6S." [] synonym: "Tagamet" RELATED BRAND_NAME [DrugBank:] synonym: "Cimetidine HCl" RELATED [ChemIDplus:] synonym: "C10H17ClN6S" RELATED FORMULA [ChEBI:] synonym: "C10H16N6S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJHCNBWLPSXHBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70059-30-2 "CAS Registry Number" xref: DrugBank:DB00501 "DrugBank" xref: KEGG DRUG:D03503 "KEGG DRUG" xref: ChEMBL:775002 "ChEMBL COMPOUND" relationship: has_part CHEBI:3699 is_a: CHEBI:36807 relationship: has_role CHEBI:49201 [Term] id: CHEBI:32014 name: pirenzepine hydrochloride def: "A hydrochloride that has formula C19H23Cl2N5O2." [] synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "C19H21N5O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFNMBRCFFADNAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1055748 "ChEMBL COMPOUND" xref: DrugBank:DB00670 "DrugBank" xref: KEGG DRUG:D01297 "KEGG DRUG" xref: Beilstein:4732388 "Beilstein Registry Number" relationship: has_part CHEBI:8247 is_a: CHEBI:36807 [Term] id: CHEBI:30961 name: pyridoxine hydrochloride def: "A hydrochloride that has formula C8H12ClNO3." [] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "pyridoxol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6 hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUFQODAHGAHPFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:58-56-0 "CAS Registry Number" xref: Beilstein:3632435 "Beilstein Registry Number" xref: ChEMBL:774707 "ChEMBL COMPOUND" xref: ChemIDplus:58-56-0 "CAS Registry Number" xref: Gmelin:1067921 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:16709 [Term] id: CHEBI:8777 name: ranitidine hydrochloride def: "A hydrochloride that has formula C13H22N4O3S.HCl." [] synonym: "Ranibloc" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrolav" RELATED BRAND_NAME [DrugBank:] synonym: "Nu-Ranit" RELATED BRAND_NAME [DrugBank:] synonym: "Rani-nerton" RELATED BRAND_NAME [DrugBank:] synonym: "Alquen" RELATED BRAND_NAME [DrugBank:] synonym: "Coralen" RELATED BRAND_NAME [DrugBank:] synonym: "Kuracid" RELATED BRAND_NAME [DrugBank:] synonym: "Fendibina" RELATED BRAND_NAME [DrugBank:] synonym: "Raniben" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrial" RELATED BRAND_NAME [DrugBank:] synonym: "Ranitidine HCL" RELATED [ChemIDplus:] synonym: "Rani-Q" RELATED BRAND_NAME [DrugBank:] synonym: "Ranibeta" RELATED BRAND_NAME [DrugBank:] synonym: "Zantac" RELATED BRAND_NAME [DrugBank:] synonym: "Gastridina" RELATED BRAND_NAME [DrugBank:] synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Raniberl" RELATED BRAND_NAME [DrugBank:] synonym: "C13H22N4O3S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H23ClN4O3S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GGWBHVILAJZWKJ-KJEVSKRMSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00863 "DrugBank" xref: ChemIDplus:66357-59-3 "CAS Registry Number" xref: ChEMBL:720275 "ChEMBL COMPOUND" xref: KEGG DRUG:D00673 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8776 [Term] id: CHEBI:50377 name: famotidine hydrochloride def: "A hydrochloride that has formula C8H15N7O2S3.HCl." [] synonym: "Famotidine HCl" RELATED [ChemIDplus:] synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N7O2S3.HCl" RELATED FORMULA [ChEBI:] synonym: "C8H16ClN7O2S3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OONJNILIBCMSNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108885-67-2 "CAS Registry Number" xref: Beilstein:5685659 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4975 [Term] id: CHEBI:9589 name: ticlopidine hydrochloride def: "A hydrochloride that has formula C14H15Cl2NS." [] synonym: "Ticlopidine HCl" RELATED [ChemIDplus:] synonym: "Ticlodone" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tiklyd" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ticlid" RELATED BRAND_NAME [DrugBank:] synonym: "Ticlopid" RELATED BRAND_NAME [ChEBI:] synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15Cl2NS" RELATED FORMULA [ChEBI:] synonym: "C14H14ClNS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTKNGOHFNXIVOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4037097 "Beilstein Registry Number" xref: DrugBank:DB00208 "DrugBank" xref: ChemIDplus:53885-35-1 "CAS Registry Number" xref: KEGG DRUG:D01028 "KEGG DRUG" xref: ChEMBL:651003 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:9588 [Term] id: CHEBI:9606 name: tirofiban hydrochloride def: "A hydrochloride that has formula C22H39ClN2O6S." [] synonym: "Aggrastat" RELATED BRAND_NAME [DrugBank:] synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate" RELATED [IUPAC:] synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tirofiban hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Tirofiban HCl" RELATED [ChemIDplus:] synonym: "C22H39ClN2O6S" RELATED FORMULA [ChEBI:] synonym: "O.Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAAPJPFZPHHBC-FGJQBABTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01029 "KEGG DRUG" xref: ChemIDplus:150915-40-5 "CAS Registry Number" xref: Beilstein:6169319 "Beilstein Registry Number" xref: DrugBank:DB00775 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9605 [Term] id: CHEBI:50512 name: lidocaine hydrochloride def: "The anhydrous form of the hydrochloride salt of lidocaine." [] synonym: "2-Diethylamino-2',6'-acetoxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "Lidocaton" RELATED BRAND_NAME [ChEBI:] synonym: "Lidopen" RELATED BRAND_NAME [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-Diethylamino-2,6-dimethylacetanilide hydrochloride" RELATED [ChemIDplus:] synonym: "alpha-Diethylamino-2,6-acetoxylidine hydrochloride" RELATED [ChemIDplus:] synonym: "Alphacaine N" RELATED BRAND_NAME [DrugBank:] synonym: "Esracaine" RELATED BRAND_NAME [DrugBank:] synonym: "Alphacaine SP" RELATED BRAND_NAME [DrugBank:] synonym: "Lidocaine hydrochloride anhydrous" RELATED [ChemIDplus:] synonym: "Anestacon" RELATED BRAND_NAME [DrugBank:] synonym: "C14H22N2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C14H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYBQHJMYDGVZRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:650523 "ChEMBL COMPOUND" xref: KEGG DRUG:D02086 "KEGG DRUG" xref: DrugBank:DB00281 "DrugBank" xref: Beilstein:3917968 "Beilstein Registry Number" xref: ChemIDplus:73-78-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:6456 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:38070 [Term] id: CHEBI:60791 name: lidocaine hydrochloride monohydrate def: "The monohydrate form of lidocaine hydrochloride." [] synonym: "2-(diethylamino)-2',6'-acetoxylidide monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Xylocard" RELATED BRAND_NAME [ChEBI:] synonym: "diethylaminoacet-2,6-xylidide hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "lidocaine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25ClN2O2" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YECIFGHRMFEPJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08127 "KEGG DRUG" xref: KEGG DRUG:6108-05-0 "CAS Registry Number" xref: Reaxys:18845016 "Reaxys Registry Number" xref: DrugBank:DB00281 "DrugBank" xref: ChEMBL:774360 "ChEMBL COMPOUND" xref: ChemIDplus:6108-05-0 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:50512 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:38070 [Term] id: CHEBI:8094 name: phenylephrine hydrochloride def: "A hydrochloride that has formula C9H13NO2.HCl." [] synonym: "Mydfrin" RELATED BRAND_NAME [DrugBank:] synonym: "Neo-Synephrine" RELATED BRAND_NAME [DrugBank:] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dionephrine" RELATED BRAND_NAME [DrugBank:] synonym: "C9H13NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C9H14ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYSGIYOVXAGKQ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4158948 "Beilstein Registry Number" xref: Patent:US1954389 "Patent" xref: Patent:US1932347 "Patent" xref: KEGG DRUG:D00511 "KEGG DRUG" xref: ChemIDplus:61-76-7 "CAS Registry Number" xref: ChEMBL:774290 "ChEMBL COMPOUND" xref: DrugBank:DB00388 "DrugBank" relationship: has_part CHEBI:8093 is_a: CHEBI:36807 [Term] id: CHEBI:8429 name: procainamide hydrochloride def: "A hydrochloride which has procainamide as the amino component." [] synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Procamide" RELATED BRAND_NAME [DrugBank:] synonym: "PA" RELATED [ChEBI:] synonym: "Procan" RELATED BRAND_NAME [DrugBank:] synonym: "Procanbid" RELATED BRAND_NAME [DrugBank:] synonym: "Procapan" RELATED BRAND_NAME [DrugBank:] synonym: "Pronestyl" RELATED BRAND_NAME [DrugBank:] synonym: "C13H21N3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H22ClN3O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ABTXGJFUQRCPNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:121845 "ChEMBL COMPOUND" xref: CiteXplore:8253539 "PubMed citation" xref: KEGG DRUG:D00477 "KEGG DRUG" xref: DrugBank:DB01035 "DrugBank" xref: ChemIDplus:614-39-1 "CAS Registry Number" xref: Beilstein:3729517 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8428 relationship: has_role CHEBI:38070 [Term] id: CHEBI:2640 name: amiloride hydrochloride def: "A hydrochloride that has formula C6H8ClN7O.2H2O.HCl." [] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amilorid hydrochlorid-2-wasser" RELATED [ChemIDplus:] synonym: "Modamide" RELATED INN [ChemIDplus:] synonym: "C6H8ClN7O.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.O.[Cl-].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKVFMLMEYCWMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4038903 "Beilstein Registry Number" xref: ChemIDplus:17440-83-4 "CAS Registry Number" xref: KEGG DRUG:D00649 "KEGG DRUG" xref: ChEMBL:922010 "ChEMBL COMPOUND" xref: DrugBank:DB00594 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:2639 [Term] id: CHEBI:50652 name: amodiaquine hydrochloride def: "A hydrochloride that has formula C20H28Cl3N3O3." [] synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amodiaquin dihydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "Flavoquine" RELATED BRAND_NAME [DrugBank:] synonym: "C20H28Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "C20H22ClN3O.2HCl.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVNAYSHNIILOJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02466 "KEGG DRUG" xref: ChEMBL:881532 "ChEMBL COMPOUND" xref: ChemIDplus:6398-98-7 "CAS Registry Number" xref: DrugBank:DB00613 "DrugBank" relationship: has_part CHEBI:2674 is_a: CHEBI:36807 [Term] id: CHEBI:6213 name: (R)-adrenaline hydrochloride def: "A hydrochloride that has formula C9H13NO3.HCl." [] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "L-adrenaline hydrochloride" RELATED [ChemIDplus:] synonym: "epinephrine hydrochloride" RELATED [KEGG DRUG:] synonym: "L-epinephrine hydrochloride" RELATED [ChemIDplus:] synonym: "C9H13NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATADHKWKHYVBTJ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00668 "DrugBank" xref: Beilstein:6119132 "Beilstein Registry Number" xref: KEGG DRUG:55-31-2 "CAS Registry Number" xref: KEGG DRUG:D00996 "KEGG DRUG" xref: ChemIDplus:55-31-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:28918 [Term] id: CHEBI:50687 name: metronidazole hydrochloride def: "A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride." [] synonym: "2-Methyl-5-nitroimidazole-1-ethanol hydrochloride" RELATED [ChemIDplus:] synonym: "2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride" RELATED [ChemIDplus:] synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:] synonym: "Metronidazole HCl" RELATED [ChemIDplus:] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10ClN3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPTPAIQTXYFGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7064251 "PubMed citation" xref: CiteXplore:4003408 "PubMed citation" xref: KEGG DRUG:D05016 "KEGG DRUG" xref: ChemIDplus:69198-10-3 "CAS Registry Number" xref: CiteXplore:7464682 "PubMed citation" xref: Beilstein:11001903 "Beilstein Registry Number" xref: CiteXplore:4083286 "PubMed citation" xref: Reaxys:11001903 "Reaxys Registry Number" xref: ChEMBL:774820 "ChEMBL COMPOUND" xref: DrugBank:DB00916 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:50685 relationship: has_role CHEBI:50266 relationship: has_part CHEBI:64682 [Term] id: CHEBI:50697 name: minocycline hydrochloride def: "A hydrochloride that has formula C23H27N3O7.HCl." [] synonym: "Arestin" RELATED BRAND_NAME [DrugBank:] synonym: "Solodyn" RELATED BRAND_NAME [DrugBank:] synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Minomycin" RELATED BRAND_NAME [DrugBank:] synonym: "Dynacin" RELATED BRAND_NAME [DrugBank:] synonym: "Minocin" RELATED BRAND_NAME [DrugBank:] synonym: "C23H27N3O7.HCl" RELATED FORMULA [ChEBI:] synonym: "C23H28ClN3O7" RELATED FORMULA [ChEBI:] synonym: "C23H27N3O7.Cl.H" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLMUAFMGXXHGLU-VQAITOIOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4836328 "Beilstein Registry Number" xref: ChemIDplus:13614-98-7 "CAS Registry Number" xref: DrugBank:DB01017 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:50694 [Term] id: CHEBI:50727 name: mitoxantrone dihydrochloride def: "A hydrochloride that has formula C22H28N4O6.2ClH." [] synonym: "Mitoxantrone hydrochloride" RELATED [ChemIDplus:] synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Novantrone" RELATED BRAND_NAME [DrugBank:] synonym: "Novantron" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28N4O6.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C22H28N4O6.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H30Cl2N4O6" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70476-82-3 "CAS Registry Number" xref: KEGG DRUG:D02166 "KEGG DRUG" xref: ChEMBL:940903 "ChEMBL COMPOUND" xref: DrugBank:DB01204 "DrugBank" xref: Beilstein:4835931 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:50729 relationship: has_role CHEBI:35610 [Term] id: CHEBI:8460 name: promazine hydrochloride def: "A hydrochloride that has formula C17H20N2S.HCl." [] synonym: "Protactyl" RELATED BRAND_NAME [DrugBank:] synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10H-Phenothiazine-10-propanamine, N,N-dimethyl-,monohydrochloride" RELATED [ChemIDplus:] synonym: "10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVSXRLRGOICGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53-60-1 "CAS Registry Number" xref: Beilstein:3753230 "Beilstein Registry Number" xref: DrugBank:DB00420 "DrugBank" xref: KEGG DRUG:D00797 "KEGG DRUG" xref: ChEMBL:774420 "ChEMBL COMPOUND" relationship: has_part CHEBI:8459 is_a: CHEBI:36807 [Term] id: CHEBI:50740 name: raloxifene hydrochloride def: "A hydrochloride that has formula C28H27NO4S.HCl." [] synonym: "Evista" RELATED BRAND_NAME [DrugBank:] synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride" RELATED [ChemIDplus:] synonym: "C28H27NO4S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C28H28ClNO4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKXVVCILCIUCLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:258276 "ChEMBL COMPOUND" xref: DrugBank:DB00481 "DrugBank" xref: Beilstein:6036780 "Beilstein Registry Number" xref: ChemIDplus:82640-04-8 "CAS Registry Number" xref: KEGG DRUG:D02217 "KEGG DRUG" relationship: has_part CHEBI:8772 is_a: CHEBI:36807 [Term] id: CHEBI:31780 name: lofepramine hydrochloride def: "A tricyclic antidepressant that has formula C26H27ClN2O.HCl." [] synonym: "Lofepramine hydrochloride" EXACT [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)ethan-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride" RELATED [ChEBI:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Gamonil" RELATED [ChemIDplus:] synonym: "clopepramine hydrochloride" RELATED [ChemIDplus:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" RELATED [ChemIDplus:] synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZIQPOLMDPIQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6555366 "Beilstein Registry Number" xref: KEGG DRUG:D01285 "KEGG DRUG" xref: ChemIDplus:26786-32-3 "CAS Registry Number" is_a: CHEBI:36809 relationship: has_part CHEBI:47782 is_a: CHEBI:36807 [Term] id: CHEBI:8598 name: protriptyline hydrochloride def: "A tricyclic antidepressant that has formula C19H21N.HCl." [] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MK-240" RELATED [ChemIDplus:] synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:] synonym: "Triptil" RELATED [ChemIDplus:] synonym: "Concordin" RELATED [ChemIDplus:] synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQDIIKRQRZXJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6248587 "Beilstein Registry Number" xref: ChemIDplus:1225-55-4 "CAS Registry Number" xref: KEGG DRUG:D00484 "KEGG DRUG" xref: ChEMBL:774283 "ChEMBL COMPOUND" is_a: CHEBI:36809 relationship: has_part CHEBI:8597 is_a: CHEBI:36807 [Term] id: CHEBI:50854 name: hydrocortamate hydrochloride def: "A hydrochloride that has formula C27H41NO6.ClH." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41NO6.ClH" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKQNAIYKSALPKV-OYHXESGYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774586 "ChEMBL COMPOUND" xref: ChemIDplus:125-03-1 "CAS Registry Number" xref: DrugBank:DB00769 "DrugBank" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:50851 [Term] id: CHEBI:8492 name: propiomazine hydrochloride def: "A hydrochloride that has formula C20H24N2OS.HCl." [] synonym: "1-(10-(2-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone monohydrochloride" RELATED [ChemIDplus:] synonym: "Propiomazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Largon" RELATED [KEGG COMPOUND:] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2OS.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGVNGSMLNPWNNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07384 "KEGG COMPOUND" xref: DrugBank:DB00777 "DrugBank" xref: ChEMBL:775019 "ChEMBL COMPOUND" xref: Beilstein:3783816 "Beilstein Registry Number" xref: ChemIDplus:1240-15-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8491 [Term] id: CHEBI:32314 name: ziprasidone hydrochloride hydrate def: "The hydrochloride hydrate salt of ziprasidone." [] synonym: "5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Geodon" RELATED BRAND_NAME [DrugBank:] synonym: "Ziprasidone hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "C21H21ClN4OS.H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H24Cl2N4O2S" RELATED FORMULA [ChEBI:] synonym: "[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCBZSCBNOOIHFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00246 "DrugBank" xref: KEGG DRUG:D01939 "KEGG DRUG" xref: KEGG DRUG:138982-67-9 "CAS Registry Number" xref: ChEMBL:899627 "ChEMBL COMPOUND" xref: ChemIDplus:138982-67-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:10119 is_a: CHEBI:35505 [Term] id: CHEBI:8462 name: promethazine hydrochloride def: "The hydrochloride salt of promethazine." [] synonym: "10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2-dimethylaminopropyl-1)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "Fenergan" RELATED BRAND_NAME [DrugBank:] synonym: "Phenergan" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(2-Dimethylamino-1-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "promethazine HCl" RELATED [ChemIDplus:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01069 "DrugBank" xref: ChemIDplus:58-33-3 "CAS Registry Number" xref: Beilstein:4166397 "Beilstein Registry Number" xref: KEGG DRUG:D00480 "KEGG DRUG" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:774701 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_part CHEBI:61214 [Term] id: CHEBI:9655 name: trazodone hydrochloride def: "A hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride." [] synonym: "2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trazodone HCl" RELATED [ChemIDplus:] synonym: "Desyrel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H22ClN5O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H23Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHDIOKRWWOXMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00656 "DrugBank" xref: Beilstein:5688374 "Beilstein Registry Number" xref: KEGG DRUG:D00820 "KEGG DRUG" xref: ChEMBL:774749 "ChEMBL COMPOUND" xref: ChemIDplus:25332-39-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9654 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35469 [Term] id: CHEBI:9712 name: triflupromazine hydrochloride def: "A hydrochloride that has formula C18H19F3N2S.HCl." [] synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Triflupromazine HCl" RELATED [ChemIDplus:] synonym: "10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "Fluopromazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Triflupromazine hydrochloride" EXACT [ChemIDplus:] synonym: "Triflupromazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trifluopromazine hydrochloride" RELATED [ChemIDplus:] synonym: "C18H19F3N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNWXGFYRHWUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00800 "KEGG DRUG" xref: ChEMBL:775053 "ChEMBL COMPOUND" xref: DrugBank:DB00508 "DrugBank" xref: ChemIDplus:1098-60-8 "CAS Registry Number" xref: Beilstein:3801519 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9711 [Term] id: CHEBI:51025 name: methixene hydrochloride def: "A hydrate that has formula C20H26ClNOS." [] synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methixene HCl" RELATED [ChemIDplus:] synonym: "1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Methixene hydrochloride hydrate" RELATED [KEGG DRUG:] synonym: "C20H26ClNOS" RELATED FORMULA [ChEBI:] synonym: "C20H23NS.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAOHHYUBMJLHNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00340 "DrugBank" xref: ChEMBL:774377 "ChEMBL COMPOUND" xref: ChemIDplus:7081-40-5 "CAS Registry Number" xref: KEGG DRUG:D01871 "KEGG DRUG" relationship: has_part CHEBI:51024 is_a: CHEBI:36807 is_a: CHEBI:35505 [Term] id: CHEBI:31228 name: apomorphine hydrochloride def: "A hydrate that has formula C34H38Cl2N2O5." [] synonym: "Apmorphine hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid" RELATED [ChemIDplus:] synonym: "Apomorphine HCl" RELATED [ChemIDplus:] synonym: "6abeta-Aporphine-10,11-diol hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "Apomorphin hydrochlorid wasser (2/1)" RELATED [ChemIDplus:] synonym: "C34H38Cl2N2O5" RELATED FORMULA [ChEBI:] synonym: "(C17H17NO2)2.2HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWQXGNFZLHLHQ-DPFCLETOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02004 "KEGG DRUG" xref: ChemIDplus:41372-20-7 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:48538 is_a: CHEBI:35505 [Term] id: CHEBI:51037 name: epinastine hydrochloride def: "A hydrochloride that has formula C16H16ClN3." [] synonym: "C16H16ClN3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].NC1=NCC2N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKXSGUIOOQPGAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3576207 "Beilstein Registry Number" xref: ChEMBL:774442 "ChEMBL COMPOUND" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51032 [Term] id: CHEBI:51040 name: minaprine hydrochloride def: "A hydrochloride that has formula C17H22N4O.2HCl." [] synonym: "Minaprine HCl" RELATED [ChemIDplus:] synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride" RELATED [ChemIDplus:] synonym: "Minaprine dihydrochloride" RELATED [ChemIDplus:] synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride" RELATED [ChemIDplus:] synonym: "C17H22N4O.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H24Cl2N4O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNUCGROXDZMCJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25953-17-7 "CAS Registry Number" xref: Beilstein:6024029 "Beilstein Registry Number" xref: KEGG DRUG:D05040 "KEGG DRUG" xref: ChEMBL:888435 "ChEMBL COMPOUND" xref: DrugBank:DB00805 "DrugBank" relationship: has_part CHEBI:51038 is_a: CHEBI:36807 [Term] id: CHEBI:4449 name: desipramine hydrochloride def: "A hydrochloride that has formula C18H23ClN2." [] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desimipramine, hydrochloride" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride" RELATED [ChemIDplus:] synonym: "DMI hydrochloride" RELATED [ChemIDplus:] synonym: "Desipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desipramine HCl" RELATED [ChemIDplus:] synonym: "Imipraminedemethyl hydrochloride" RELATED [ChemIDplus:] synonym: "Demethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine chloride" RELATED [ChemIDplus:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAEWZDYWZHIUCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-28-6 "CAS Registry Number" xref: KEGG DRUG:D00812 "KEGG DRUG" xref: DrugBank:DB01151 "DrugBank" xref: Beilstein:4166006 "Beilstein Registry Number" xref: ChEMBL:645075 "ChEMBL COMPOUND" relationship: has_part CHEBI:47781 is_a: CHEBI:36807 [Term] id: CHEBI:51045 name: cyclizine hydrochloride def: "A hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride." [] synonym: "1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride" RELATED [ChemIDplus:] synonym: "1-(diphenylmethyl)-4-methylpiperazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclizine monohydrochloride" RELATED [ChemIDplus:] synonym: "Cyclizine HCl" RELATED [ChemIDplus:] synonym: "Valoid" RELATED BRAND_NAME [ChEBI:] synonym: "(+-)-1-diphenylmethyl-4-methylpiperazine hydrochloride" RELATED [ChemIDplus:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKPBEPCQTDRZSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3743457 "Beilstein Registry Number" xref: KEGG DRUG:D03622 "KEGG DRUG" xref: ChemIDplus:303-25-3 "CAS Registry Number" xref: ChEMBL:848598 "ChEMBL COMPOUND" xref: DrugBank:DB01176 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:3994 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:50919 [Term] id: CHEBI:5791 name: hydromorphone hydrochloride def: "A hydrochloride that has formula C17H19NO3.HCl." [] synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydromorphinone hydrochloride" RELATED [ChemIDplus:] synonym: "Hydromorphone HCl" RELATED [ChemIDplus:] synonym: "C17H19NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHILEZUETWRSHC-NRGUFEMZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00327 "DrugBank" xref: Beilstein:4731289 "Beilstein Registry Number" xref: KEGG DRUG:D00839 "KEGG DRUG" xref: ChemIDplus:71-68-1 "CAS Registry Number" xref: ChEMBL:799406 "ChEMBL COMPOUND" relationship: has_part CHEBI:5790 is_a: CHEBI:36807 [Term] id: CHEBI:9087 name: selegiline hydrochloride def: "A hydrochloride that has formula C13H18NCl." [] synonym: "(-)-phenylisopropylmethylpropynylamine" RELATED [ChemIDplus:] synonym: "Selegiline HCl" RELATED [ChemIDplus:] synonym: "Selegiline hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Zelapar" RELATED BRAND_NAME [DrugBank:] synonym: "selegiline hydrochloride" RELATED INN [ChEBI:] synonym: "Eldepryl" RELATED BRAND_NAME [KEGG DRUG:] synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18NCl" RELATED FORMULA [ChEBI:] synonym: "C13H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYETZZCWLLUHIJ-UTONKHPSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00785 "KEGG DRUG" xref: ChEMBL:774855 "ChEMBL COMPOUND" xref: Beilstein:6001504 "Beilstein Registry Number" xref: KEGG COMPOUND:C07948 "KEGG COMPOUND" xref: DrugBank:DB01037 "DrugBank" xref: ChemIDplus:14611-52-0 "CAS Registry Number" xref: KEGG COMPOUND:14611-52-0 "CAS Registry Number" relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: has_role CHEBI:38623 relationship: has_part CHEBI:50350 is_a: CHEBI:36807 [Term] id: CHEBI:31843 name: mianserin hydrochloride def: "A hydrochloride that has formula C18H21ClN2." [] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "Mianserine hydrochloride" RELATED [ChemIDplus:] synonym: "Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride" RELATED [ChemIDplus:] synonym: "C18H21ClN2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPFMWCWRVTGKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4280594 "Beilstein Registry Number" xref: ChEMBL:643384 "ChEMBL COMPOUND" xref: KEGG DRUG:D01358 "KEGG DRUG" xref: DrugBank:DB06148 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51137 [Term] id: CHEBI:9944 name: venlafaxine hydrochloride def: "A hydrochloride that has formula C17H27NO2.HCl." [] synonym: "Wy 45030" RELATED [ChemIDplus:] synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride" RELATED [ChemIDplus:] synonym: "Venlafaxine HCl" RELATED [ChemIDplus:] synonym: "C17H27NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYRYFNHXARDNFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00821 "KEGG DRUG" xref: Beilstein:4240401 "Beilstein Registry Number" xref: ChEMBL:775017 "ChEMBL COMPOUND" xref: ChemIDplus:99300-78-4 "CAS Registry Number" xref: DrugBank:DB00285 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9943 [Term] id: CHEBI:32286 name: alfuzosin hydrochloride def: "A hydrochloride that has formula C19H27N5O4.HCl." [] synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Uroxatral" RELATED BRAND_NAME [DrugBank:] synonym: "C19H27N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H28ClN5O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNKWDJILNVLGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81403-68-1 "CAS Registry Number" xref: KEGG DRUG:D01692 "KEGG DRUG" xref: Beilstein:6034829 "Beilstein Registry Number" xref: ChEMBL:653490 "ChEMBL COMPOUND" xref: DrugBank:DB00346 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51141 [Term] id: CHEBI:8449 name: procyclidine hydrochloride def: "A hydrochloride that has formula C19H29NO.HCl." [] synonym: "Tricyclamol hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-Procyclidine hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C19H29NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSPFXJSEHCTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Procyclidine "Wikipedia" xref: Beilstein:4039815 "Beilstein Registry Number" xref: ChEMBL:683519 "ChEMBL COMPOUND" xref: DrugBank:DB00387 "DrugBank" xref: KEGG DRUG:D00782 "KEGG DRUG" xref: ChemIDplus:1508-76-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8448 [Term] id: CHEBI:51148 name: pramipexole hydrochloride anhydrous def: "A hydrochloride that is the anhydrous dihydrochloride salt of pramipexole." [] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Pramipexole dihydrochloride" RELATED [ChemIDplus:] synonym: "C10H17N3S.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C10H19Cl2N3S" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMNWXHSYPXQFSK-KLXURFKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104632-25-9 "CAS Registry Number" xref: Beilstein:6491969 "Beilstein Registry Number" xref: DrugBank:DB00413 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:48407 relationship: has_part CHEBI:63218 [Term] id: CHEBI:51147 name: pramipexole hydrochloride def: "A hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole." [] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Pramipexole dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "C10H21Cl2N3OS" RELATED FORMULA [ChEBI:] synonym: "O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQOOKHDZVJEX-QTPLPEIMSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2010063116 "Patent" xref: CiteXplore:20655682 "PubMed citation" xref: KEGG DRUG:D00559 "KEGG DRUG" xref: Reaxys:14116907 "Reaxys Registry Number" xref: Patent:WO2008052953 "Patent" xref: Patent:WO2008104847 "Patent" xref: CiteXplore:16580170 "PubMed citation" xref: ChemIDplus:191217-81-9 "CAS Registry Number" xref: DrugBank:DB00413 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:51148 relationship: has_part CHEBI:63218 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:48407 [Term] id: CHEBI:8500 name: propranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C16H22ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:605776 "ChEMBL COMPOUND" xref: ChemIDplus:318-98-9 "CAS Registry Number" xref: Beilstein:4164259 "Beilstein Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG DRUG:D00483 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8499 [Term] id: CHEBI:51161 name: dexpropranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "Dexpropranolol HCl" RELATED [ChemIDplus:] synonym: "D-Propranolol hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-PFEQFJNWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5780491 "Beilstein Registry Number" xref: Beilstein:5780493 "Beilstein Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: ChEMBL:882546 "ChEMBL COMPOUND" xref: ChemIDplus:13071-11-9 "CAS Registry Number" xref: KEGG DRUG:D03729 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8736 [Term] id: CHEBI:8498 name: dextropropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "Propoxyphene HCl" RELATED [ChemIDplus:] synonym: "(+)-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride" RELATED [ChemIDplus:] synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" RELATED [ChemIDplus:] synonym: "d-Propoxyphene monohydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-MYXGOWFTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3921442 "Beilstein Registry Number" xref: KEGG DRUG:D00482 "KEGG DRUG" xref: DrugBank:DB00647 "DrugBank" xref: ChemIDplus:1639-60-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51173 [Term] id: CHEBI:51178 name: levopropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "L-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "Levopropoxyphene HCl" RELATED [ChemIDplus:] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-TVNLMDKXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774875 "ChEMBL COMPOUND" xref: ChemIDplus:1596-70-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51174 [Term] id: CHEBI:7455 name: nalbuphine hydrochloride def: "A hydrochloride that has formula C21H27NO4.HCl." [] synonym: "N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride" RELATED [ChemIDplus:] synonym: "Nalbuphine HCl" RELATED [ChemIDplus:] synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalbufina clorhidrato" RELATED [ChemIDplus:] synonym: "C21H27NO4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZLZPSJXMWGIFH-BCXQGASESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6761124 "Beilstein Registry Number" xref: ChEMBL:775083 "ChEMBL COMPOUND" xref: ChemIDplus:23277-43-2 "CAS Registry Number" xref: DrugBank:DB00844 "DrugBank" xref: KEGG DRUG:D00843 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:7454 [Term] id: CHEBI:8604 name: pseudoephedrine hydrochloride def: "A hydrochloride that has formula C10H15NO.HCl." [] synonym: "D-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "L(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "d-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "C10H15NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BALXUFOVQVENIU-KXNXZCPBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00852 "DrugBank" xref: ChemIDplus:345-78-8 "CAS Registry Number" xref: Beilstein:3915112 "Beilstein Registry Number" xref: KEGG DRUG:D00485 "KEGG DRUG" xref: ChEMBL:774675 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:51209 [Term] id: CHEBI:51213 name: pivmecillinam hydrochloride def: "A hydrochloride that has formula C21H34ClN3O5S." [] synonym: "Selexid" RELATED BRAND_NAME [ChemIDplus:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Melysin" RELATED BRAND_NAME [ChemIDplus:] synonym: "pivmecilinamo clorhidrato" RELATED [ChemIDplus:] synonym: "amdinocillin pivoxil hydrochloride" RELATED [ChEBI:] synonym: "C21H34ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHPXMYLONAGUPC-WKLLBTDKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32887-03-9 "CAS Registry Number" xref: ChEMBL:879080 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:51210 [Term] id: CHEBI:31191 name: alprenolol hydrochloride def: "A hydrochloride that has formula C15H23NO2.HCl." [] synonym: "1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Alprenolol HCl" RELATED [ChemIDplus:] synonym: "1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C15H23NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCPAXJDDNWJBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13707-88-5 "CAS Registry Number" xref: KEGG DRUG:D01182 "KEGG DRUG" xref: DrugBank:DB00866 "DrugBank" xref: ChEMBL:805163 "ChEMBL COMPOUND" xref: Beilstein:4029431 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51211 [Term] id: CHEBI:7479 name: Naratriptan hydrochloride def: "A hydrochloride that has formula C17H26ClN3O2S." [] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Naratriptan HCl" RELATED [ChemIDplus:] synonym: "C17H26ClN3O2S" RELATED FORMULA [ChEBI:] synonym: "C17H25N3O2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWEZYKMQFAUBTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7786629 "Beilstein Registry Number" xref: ChemIDplus:143388-64-1 "CAS Registry Number" xref: ChEMBL:774552 "ChEMBL COMPOUND" xref: KEGG DRUG:D00674 "KEGG DRUG" xref: DrugBank:DB00952 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:7478 [Term] id: CHEBI:7857 name: oxybutynin chloride def: "A hydrochloride that has formula C22H31NO3.HCl." [] synonym: "4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride" RELATED [ChemIDplus:] synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride" RELATED [ChemIDplus:] synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H31NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00722 "KEGG DRUG" xref: ChemIDplus:1508-65-2 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: ChEMBL:270395 "ChEMBL COMPOUND" xref: Beilstein:4833152 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7856 [Term] id: CHEBI:51330 name: esoxybutynin chloride def: "A hydrochloride that has formula C22H32ClNO3." [] synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "C22H31NO3.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-FTBISJDPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04057 "KEGG DRUG" xref: ChemIDplus:230949-16-3 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51329 [Term] id: CHEBI:7495 name: nefazodone hydrochloride def: "A hydrochloride that has formula C25H32ClN5O2.HCl." [] synonym: "Nefazodone HCl" RELATED [ChEBI:] synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32ClN5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C25H33Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCKFEBIOUQECE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00819 "KEGG DRUG" xref: Beilstein:4636943 "Beilstein Registry Number" xref: ChEMBL:774443 "ChEMBL COMPOUND" xref: DrugBank:DB01149 "DrugBank" xref: ChemIDplus:82752-99-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7494 [Term] id: CHEBI:9446 name: terazosin hydrochloride dihydrate def: "A hydrate that has formula C19H25N5O4.2H2O.HCl." [] synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "Terazosin monohydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "C19H25N5O4.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H30ClN5O6" RELATED FORMULA [ChEBI:] synonym: "[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMOFYDMGFQZLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70024-40-7 "CAS Registry Number" xref: DrugBank:DB01162 "DrugBank" xref: KEGG DRUG:D00610 "KEGG DRUG" xref: Patent:DE2831112 "Patent" xref: Patent:US4251532 "Patent" is_a: CHEBI:36807 is_a: CHEBI:35505 relationship: has_part CHEBI:9445 [Term] id: CHEBI:31847 name: midodrine hydrochloride def: "A hydrochloride that has formula C12H18N2O4.HCl." [] synonym: "(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Midodrine HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride" RELATED [ChemIDplus:] synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-Midodrine hydrochloride" RELATED [ChemIDplus:] synonym: "C12H18N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H19ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGCQZNBCJBRZDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3092-17-9 "CAS Registry Number" xref: DrugBank:DB00211 "DrugBank" xref: KEGG DRUG:D01307 "KEGG DRUG" xref: ChEMBL:774412 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:6933 [Term] id: CHEBI:8365 name: prazosin hydrochloride def: "A hydrochloride that has formula C19H22ClN5O4." [] synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride" RELATED [ChemIDplus:] synonym: "Prazosin clorhidrato" RELATED [ChemIDplus:] synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride" RELATED [ChemIDplus:] synonym: "Prazosin HCl" RELATED [ChemIDplus:] synonym: "C19H22ClN5O4" RELATED FORMULA [ChEBI:] synonym: "C19H21N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFXFYZULCQKPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00457 "DrugBank" xref: ChemIDplus:19237-84-4 "CAS Registry Number" xref: Beilstein:4303561 "Beilstein Registry Number" xref: ChEMBL:544191 "ChEMBL COMPOUND" xref: KEGG DRUG:D00609 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8364 [Term] id: CHEBI:3224 name: buspirone hydrochloride def: "A hydrochloride that has formula C21H32ClN5O2." [] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride" RELATED [ChemIDplus:] synonym: "C21H32ClN5O2" RELATED FORMULA [ChEBI:] synonym: "C21H31N5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RICLFGYGYQXUFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33386-08-2 "CAS Registry Number" xref: DrugBank:DB00490 "DrugBank" xref: KEGG DRUG:D00702 "KEGG DRUG" xref: ChEMBL:774350 "ChEMBL COMPOUND" xref: Beilstein:5369604 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3223 [Term] id: CHEBI:7859 name: oxycodone hydrochloride def: "A hydrochloride that has formula C18H22ClNO4." [] synonym: "Oxycodone HCl" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydrone hydrochloride" RELATED [ChemIDplus:] synonym: "14-Hydroxydihydrocodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydroxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrooxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "Oxycodone hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C18H22ClNO4" RELATED FORMULA [ChEBI:] synonym: "C18H21NO4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUZQPDBAOYKNLO-RKXJKUSZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08026 "KEGG COMPOUND" xref: ChemIDplus:124-90-3 "CAS Registry Number" xref: ChEMBL:774841 "ChEMBL COMPOUND" xref: KEGG DRUG:D00847 "KEGG DRUG" xref: DrugBank:DB00497 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:7852 [Term] id: CHEBI:3438 name: carteolol hydrochloride def: "A hydrochloride that has formula C16H25ClN2O3." [] synonym: "5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride" RELATED [ChemIDplus:] synonym: "5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid" RELATED [ChemIDplus:] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride" RELATED [ChemIDplus:] synonym: "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium chloride" RELATED [IUPAC:] synonym: "Carteolol HCl" RELATED [ChemIDplus:] synonym: "5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride" RELATED [ChemIDplus:] synonym: "C16H25ClN2O3" RELATED FORMULA [ChEBI:] synonym: "C16H24N2O3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBXRCFPOTXTJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00521 "DrugBank" xref: KEGG DRUG:D00599 "KEGG DRUG" xref: ChemIDplus:51781-21-6 "CAS Registry Number" xref: Beilstein:5784965 "Beilstein Registry Number" xref: ChEMBL:774953 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_part CHEBI:61202 [Term] id: CHEBI:9710 name: trifluoperazine hydrochloride def: "A hydrochloride that has formula C21H24F3N3S.2HCl." [] synonym: "Trifluoperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluoperazine HCl" RELATED [ChemIDplus:] synonym: "Trifluoroperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "C21H24F3N3S.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H26Cl2F3N3S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXDAOUXDMHXPDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00799 "KEGG DRUG" xref: DrugBank:DB00831 "DrugBank" xref: Beilstein:3820024 "Beilstein Registry Number" xref: ChEMBL:806035 "ChEMBL COMPOUND" xref: ChemIDplus:440-17-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:45951 [Term] id: CHEBI:51739 name: acridine orange def: "Fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively." [] synonym: "N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Bis(dimethylamino)acridine hydrochloride" RELATED [ChemIDplus:] synonym: "N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)" RELATED [ChEBI:] synonym: "Rhoduline Orange" RELATED [ChemIDplus:] synonym: "C17H19N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C17H20ClN3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3.ClH/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;/h5-11H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSTHNGLPHBTRMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65-61-2 "CAS Registry Number" xref: ChEMBL:691746 "ChEMBL COMPOUND" xref: Beilstein:3575587 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:51217 is_a: CHEBI:51803 relationship: has_part CHEBI:52788 [Term] id: CHEBI:51742 name: acridine yellow def: "An aminoacridine that has formula C15H16ClN3." [] synonym: "2,7-Dimethyl-3,6-acridinediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "2,7-dimethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diamino-2,7-dimethylacridine hydrochloride" RELATED [ChemIDplus:] synonym: "C15H16ClN3" RELATED FORMULA [ChEBI:] synonym: "C15H15N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLGAKMTYHWWKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:135-49-9 "CAS Registry Number" xref: Beilstein:3734552 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:51217 is_a: CHEBI:51803 relationship: has_part CHEBI:52789 [Term] id: CHEBI:21182 name: quinacrine mustard dihydrochloride def: "A hydrochloride that has formula C23H30Cl5N3O." [] synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mepacrine mustard dihydrochloride" RELATED [ChemIDplus:] synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:] synonym: "ICR 10" RELATED [ChemIDplus:] synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JETDZFFCRPFPDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3819822 "Beilstein Registry Number" xref: ChemIDplus:4213-45-0 "CAS Registry Number" relationship: has_role CHEBI:24853 relationship: has_part CHEBI:37595 is_a: CHEBI:36807 [Term] id: CHEBI:31836 name: methylphenidate hydrochloride def: "A hydrochloride that has formula C14H19NO2.HCl." [] synonym: "methylphenidate HCl" RELATED [ChemIDplus:] synonym: "Metadate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Ritalin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Concerta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methylphenidylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "Centedrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUMYIBMBTDDLNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01296 "KEGG DRUG" xref: Beilstein:6492989 "Beilstein Registry Number" xref: ChemIDplus:298-59-9 "CAS Registry Number" xref: ChEMBL:652883 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:51856 relationship: has_role CHEBI:35337 [Term] id: CHEBI:51876 name: auramine hydrochloride def: "A hydrochloride that has formula C17H21N3." [] synonym: "4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride" RELATED [ChemIDplus:] synonym: "Auramin" RELATED [ChemIDplus:] synonym: "(Tetramethyldiamino)diphenylketoimine hydrochloride" RELATED [ChemIDplus:] synonym: "4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride" RELATED [ChemIDplus:] synonym: "1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride" RELATED [ChEBI:] synonym: "Auramine Yellow" RELATED [ChemIDplus:] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride" RELATED [ChemIDplus:] synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCQDDRPFHTIRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2465-27-2 "CAS Registry Number" xref: ChemIDplus:2465-27-2 "CAS Registry Number" xref: ChEMBL:1136130 "ChEMBL COMPOUND" xref: Beilstein:4030061 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51874 [Term] id: CHEBI:2969 name: bacampicillin hydrochloride def: "The hydrochloride salt of bacampicillin." [] synonym: "bacampicillin HCl" RELATED [ChemIDplus:] synonym: "Bacampicillin hydrochloride" EXACT [KEGG COMPOUND:] synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N3O7S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVTXAGTHUECPN-ANBBSHPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37661-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C08123 "KEGG COMPOUND" xref: Beilstein:5721919 "Beilstein Registry Number" xref: ChEMBL:774916 "ChEMBL COMPOUND" xref: KEGG COMPOUND:37661-08-8 "CAS Registry Number" xref: CiteXplore:464583 "PubMed citation" xref: KEGG DRUG:37661-08-8 "CAS Registry Number" xref: KEGG DRUG:D00927 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:2968 [Term] id: CHEBI:52055 name: ethidium homodimer def: "A hydrochloride that has formula C41H48Cl4N8." [] synonym: "Phenanthridinium, 5,5'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenyl)-,dichloride,dihydrochloride" RELATED [ChEBI:] synonym: "5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium dichloride dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H48Cl4N8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTSMOYLSFUBTMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61926-22-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:42478 relationship: has_role CHEBI:24853 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52843 [Term] id: CHEBI:52115 name: DND-22 dye def: "A hydrochloride that has formula C24H38Cl4N4." [] synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine) tetrahydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "LysoTracker Blue DND-22" RELATED [ChEBI:] synonym: "C24H38Cl4N4" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XREPHSYKOHUZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:52114 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52167 name: hydrabamine dihydrochloride def: "A hydrochloride that has formula C42H66Cl2N2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H66Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2.2ClH/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*1H/t37-,38-,39-,40-,41+,42+;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBGKIVBTDNVGQM-XFRAEFFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3847468 "Beilstein Registry Number" xref: ChemIDplus:63087-59-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:52166 [Term] id: CHEBI:34993 name: talampicillin hydrochloride def: "A hydrochloride that has formula C24H23N3O6S.HCl." [] synonym: "Talampicillin hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Talampicillin HCl" RELATED [ChemIDplus:] synonym: "C24H23N3O6S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H24ClN3O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZSYTCTHYSIAO-WVFSJLEKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:935615 "ChEMBL COMPOUND" xref: KEGG COMPOUND:39878-70-1 "CAS Registry Number" xref: KEGG DRUG:D02201 "KEGG DRUG" xref: Beilstein:5403837 "Beilstein Registry Number" xref: KEGG COMPOUND:C13978 "KEGG COMPOUND" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:9391 [Term] id: CHEBI:52712 name: bepridil hydrochloride def: "The hydrochloride of bepridil." [] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H35ClN2O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBBWYGMTNAYNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68099-86-5 "CAS Registry Number" xref: Beilstein:6460230 "Beilstein Registry Number" xref: ChEMBL:806073 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:3061 [Term] id: CHEBI:52715 name: bepridil hydrochloride monohydrate alt_id: CHEBI:52714 alt_id: CHEBI:3062 def: "The hydrochloride monohydrate of bepridril." [] synonym: "Bepridil hydrochloride hydrate" RELATED [KEGG DRUG:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vascor" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C24H34N2O.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C24H37ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEECHQPWQHYEDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8664991 "Beilstein Registry Number" xref: KEGG DRUG:74764-40-2 "CAS Registry Number" xref: ChemIDplus:74764-40-2 "CAS Registry Number" xref: KEGG DRUG:D00631 "KEGG DRUG" xref: ChEMBL:774333 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:3061 is_a: CHEBI:35505 [Term] id: CHEBI:53188 name: verapamil hydrochloride alt_id: CHEBI:9949 def: "The hydrochloride of verapamil." [] synonym: "4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H39ClN2O4" RELATED FORMULA [ChEBI:] synonym: "C27H38N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOQPXTMNIUCOSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:152-11-4 "CAS Registry Number" xref: ChEMBL:350508 "ChEMBL COMPOUND" xref: KEGG DRUG:D00619 "KEGG DRUG" xref: Beilstein:3647093 "Beilstein Registry Number" xref: ChemIDplus:152-11-4 "CAS Registry Number" xref: DrugBank:DB00661 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9948 [Term] id: CHEBI:4696 name: donepezil hydrochloride def: "Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." [] synonym: "(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride" RELATED [ChemIDplus:] synonym: "1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl" RELATED [ChemIDplus:] synonym: "1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Donepezil HCl" RELATED [ChemIDplus:] synonym: "Donepezil hydrochloride" EXACT [ChemIDplus:] synonym: "Donepezil hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C24H29NO3.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWAIAVWHZJNZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120011-70-3 "CAS Registry Number" xref: KEGG DRUG:120011-70-3 "CAS Registry Number" xref: KEGG DRUG:D00670 "KEGG DRUG" xref: Beilstein:7062905 "Beilstein Registry Number" xref: DrugBank:DB00843 "DrugBank" xref: ChEMBL:608667 "ChEMBL COMPOUND" is_a: CHEBI:26151 relationship: has_parent_hydride CHEBI:37910 is_a: CHEBI:3992 relationship: has_role CHEBI:38462 is_a: CHEBI:36807 relationship: has_part CHEBI:53289 [Term] id: CHEBI:53308 name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} macromolecule def: "A macromolecule composed of repeating (S)-2-amino-3-(2-(thiophen-3-yl)ethoxy)propanoic acid hydrochloride units." [] synonym: "poly{(1S)-1-carboxy-2-[2-(3-thienyl)ethoxy]ethanaminium chloride}" EXACT IUPAC_NAME [IUPAC:] synonym: "POWT" RELATED [SUBMITTER:] synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:] synonym: "(C9H12ClNO3S)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53222 is_a: CHEBI:36807 [Term] id: CHEBI:60621 name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} polymer def: "A polythiophene polymer, composed of poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride} macromolecules." [] synonym: "POWT" RELATED [ChEBI:] synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53308 [Term] id: CHEBI:53305 name: poly(allylamine hydrochloride) def: "A polymer composed of propan-1-amine hydrochloride units." [] synonym: "poly(prop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "PAH" RELATED [SUBMITTER:] synonym: "2-Propen-1-amine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "Allylamine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "2-Propen-1-amine, hydrochloride (1:1), homopolymer" RELATED [ChemIDplus:] synonym: "poly(allylaminehydrochloride)" RELATED [SUBMITTER:] synonym: "(C3H8ClN)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71550-12-4 "CAS Registry Number" xref: Beilstein:8828228 "Beilstein Registry Number" is_a: CHEBI:53242 is_a: CHEBI:36807 [Term] id: CHEBI:53342 name: poly(diallylmethylammonium chloride) macromolecule def: "A macromolecule composed of repeating N-methyl-N-propylpropan-1-aminium chloride units." [] synonym: "poly(N-allyl-N-methylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "polydiallylmethylammonium chloride" RELATED [SUBMITTER:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:] synonym: "(C7H16ClN)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 is_a: CHEBI:36807 is_a: CHEBI:46850 [Term] id: CHEBI:60612 name: poly(diallylmethylammonium chloride) polymer def: "A homopolymer, composed of poly(diallylmethylammonium chloride) macromolecules." [] synonym: "polydiallylmethylammonium chloride" RELATED [ChEBI:] synonym: "PDADMAC" RELATED [ChEBI:] synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53342 [Term] id: CHEBI:53367 name: 1-benzyl-2-chloromethylimidazole hydrochloride def: "The hydrochloride salt of 1-benzyl-2-chloromethylimidazole." [] synonym: "chlormethylimidazoline HCl" RELATED [ChEBI:] synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12Cl2N2" RELATED FORMULA [ChEBI:] synonym: "C11H11ClN2.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOCHXMDSFPOGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3723578 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:53432 [Term] id: CHEBI:53509 name: erlotinib hydrochloride def: "A quinazoline hydrochloride compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." [] synonym: "Erlotinib HCl" RELATED [ChemIDplus:] synonym: "4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride" RELATED [ChemIDplus:] synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTBEUCJPZQMDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:183319-69-9 "CAS Registry Number" xref: Beilstein:8813963 "Beilstein Registry Number" xref: KEGG DRUG:183319-69-9 "CAS Registry Number" xref: ChEMBL:711647 "ChEMBL COMPOUND" xref: KEGG DRUG:D04023 "KEGG DRUG" xref: DrugBank:DB00530 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:114785 relationship: has_role CHEBI:37699 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53452 name: N-(1-naphthyl)ethylenediamine dihydrochloride def: "An ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent." [] synonym: "N-(1-Napthyl)ethylene diamine HCl" RELATED [ChemIDplus:] synonym: "N-(1-naphthyl)ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "Marshall's reagent" RELATED [SUBMITTER:] synonym: "N-(1-Napthyl)ethylene diamine dihydrochloride" RELATED [ChemIDplus:] synonym: "N-(1-Naphthyl)ethylenediamine.2HCl" RELATED [SUBMITTER:] synonym: "C12H16Cl2N2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZNYWPRCVDMOJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1465-25-4 "CAS Registry Number" xref: Gmelin:1810634 "Gmelin Registry Number" xref: ChEMBL:848198 "ChEMBL COMPOUND" xref: Beilstein:3707471 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:53510 [Term] id: CHEBI:53553 name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride def: "A hydrochloride salt having 2-(chloromethyl)-4,5-dihydro-1H-imidazole as the basic component." [] synonym: "2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlormethylimidazoline hydrochloride" RELATED [ChemIDplus:] synonym: "C4H8Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].ClCC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCCHMFFNHOXEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3560966 "Reaxys Registry Number" xref: Beilstein:3560966 "Beilstein Registry Number" xref: CiteXplore:1032127 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:53552 [Term] id: CHEBI:53558 name: D-lysine hydrochloride def: "The hydrochloride salt of D-lysine." [] synonym: "D-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2,6-diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "D-2,6-diaminohexanoic acid hydrochloride" RELATED [ChEBI:] synonym: "D-Lys hydrochloride" RELATED [ChEBI:] synonym: "D-lysine HCl" RELATED [ChEBI:] synonym: "D-Lysine monohydrochloride" RELATED [ChemIDplus:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-NUBCRITNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10930630 "PubMed citation" xref: ChemIDplus:7274-88-6 "CAS Registry Number" xref: Beilstein:4356907 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:16855 [Term] id: CHEBI:31647 name: gemcitabine hydrochloride def: "A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. Gemcitabine hydrochloride is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] synonym: "2',2'-Difluorodeoxycytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "2'-deoxy-2',2'-difluorocytidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-2',2'-difluorocytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "Gemcitabine HCl" RELATED [ChemIDplus:] synonym: "C9H12ClF2N3O4" RELATED FORMULA [ChEBI:] synonym: "C9H11F2N3O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKDEIYWILRZIA-OSZBKLCCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01155 "KEGG DRUG" xref: KEGG DRUG:122111-03-9 "CAS Registry Number" xref: DrugBank:DB00441 "DrugBank" xref: ChEMBL:580382 "ChEMBL COMPOUND" xref: Beilstein:5386970 "Beilstein Registry Number" xref: ChemIDplus:122111-03-9 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:36807 relationship: has_part CHEBI:175901 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53615 name: Bismark Brown Y def: "The dihydrochloride of 4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine), a diazo dye used in histology for staining tissues." [] synonym: "C.I. Basic Brown 1, dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine) dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26Cl2N8" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cc1cc(\\N=N\\c2ccc(C)c(c2)\\N=N\\c2cc(C)c(N)cc2N)c(N)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H/b28-26+,29-27+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WLKAMFOFXYCYDK-CYXDXXRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18844695 "PubMed citation" xref: ChemIDplus:10114-58-6 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:48960 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53626 name: ethylenediamine dihydrochloride def: "The dihydrochloride of ethylenediamine." [] synonym: "Ethylenediammonium chloride" RELATED [ChemIDplus:] synonym: "Ethylenediammonium dichloride" RELATED [ChemIDplus:] synonym: "ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylenediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "1,2-Diaminoethane dihydrochloride" RELATED [ChemIDplus:] synonym: "C2H10Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHBFEVZJLBKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3665235 "Beilstein Registry Number" xref: ChemIDplus:333-18-6 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:30347 [Term] id: CHEBI:53633 name: L-lysine hydrochloride def: "The hydrochloride salt of L-lysine" [] synonym: "L-alpha,epsilondiaminocaproic acid monohydrochloride" RELATED [ChEBI:] synonym: "(S)-2,6-Diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "L-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-JEDNCBNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3563889 "Beilstein Registry Number" xref: ChemIDplus:657-27-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:18019 [Term] id: CHEBI:53783 name: alosetron hydrochloride def: "The hydrochloride salt of alosetron." [] synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "alosetron" RELATED INN [ChEBI:] synonym: "Alosetron HCl" RELATED [DrugBank:] synonym: "C17H18N4O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H19ClN4O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNYQZOVOVDSGJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122852-69-1 "CAS Registry Number" xref: Beilstein:8455746 "Beilstein Registry Number" xref: KEGG DRUG:D02829 "KEGG DRUG" xref: DrugBank:DB00969 "DrugBank" xref: KEGG DRUG:122852-69-1 "CAS Registry Number" xref: ChEMBL:774836 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:253342 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48279 [Term] id: CHEBI:53786 name: alverine hydrochloride def: "The hydrochloride salt of alverine." [] synonym: "Ethylbis(3-phenylpropyl)ammonium chloride" RELATED [ChEBI:] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N.HCl" RELATED FORMULA [ChEBI:] synonym: "C20H28ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N.ClH/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,2,9-10,15-18H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKRKHXXSBDSIKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01616 "DrugBank" xref: DrugBank:5982-87-6 "CAS Registry Number" xref: ChemIDplus:5982-87-6 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_role CHEBI:53784 relationship: has_part CHEBI:64320 [Term] id: CHEBI:55340 name: morphine hydrochloride def: "The hydrochloride salt of morphine." [] synonym: "morphine-HCl" RELATED [ChEBI:] synonym: "Morphine HCl" RELATED [ChemIDplus:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphine chlorhydrate" RELATED [ChemIDplus:] synonym: "Morphine chloride" RELATED [ChemIDplus:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCKKIKBIPZJUET-VYKNHSEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3786605 "Beilstein Registry Number" xref: DrugBank:DB00295 "DrugBank" xref: ChemIDplus:52-26-6 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:650395 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:17303 [Term] id: CHEBI:55348 name: morphine hydrochloride trihydrate def: "The trihydrate of morphine hydrochloride." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO3.3H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO6" RELATED FORMULA [ChEBI:] synonym: "Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XELXKCKNPPSFNN-BJWPBXOKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6055-06-7 "CAS Registry Number" xref: KEGG DRUG:D02271 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:55340 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:51177 relationship: has_role CHEBI:55323 [Term] id: CHEBI:55345 name: anagrelide hydrochloride def: "The hydrochloride salt of anagrelide." [] synonym: "anagrelidum" RELATED INN [ChEBI:] synonym: "6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "Anagrelide HCL" RELATED [DrugBank:] synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Anagrelid hydrochlorid" RELATED [ChemIDplus:] synonym: "anagrelide" RELATED INN [ChEBI:] synonym: "anagrelida" RELATED INN [ChEBI:] synonym: "C10H9Cl2N3O.HCl" RELATED FORMULA [ChEBI:] synonym: "C10H8Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVWRQCIPWUCNMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774710 "ChEMBL COMPOUND" xref: DrugBank:DB00261 "DrugBank" xref: KEGG DRUG:58579-51-4 "CAS Registry Number" xref: Beilstein:4614131 "Beilstein Registry Number" xref: KEGG DRUG:D02933 "KEGG DRUG" xref: ChemIDplus:58579-51-4 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:142290 relationship: has_role CHEBI:48675 relationship: has_role CHEBI:50427 [Term] id: CHEBI:2789 name: apraclonidine hydrochloride def: "The hydrochloride salt of apraclonidine." [] synonym: "Apraclonidine HCl" RELATED [ChemIDplus:] synonym: "apraclonidinum" RELATED INN [DrugBank:] synonym: "apraclonidine" RELATED INN [ChEBI:] synonym: "2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride" RELATED [ChemIDplus:] synonym: "2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "p-Aminoclonidine Hydrochloride" RELATED [DrugBank:] synonym: "apraclonidina" RELATED INN [DrugBank:] synonym: "2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride" RELATED [ChemIDplus:] synonym: "3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride" RELATED [ChemIDplus:] synonym: "2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride" RELATED [ChemIDplus:] synonym: "C9H11Cl3N4" RELATED FORMULA [ChEBI:] synonym: "C9H10Cl2N4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTQYGBJVDRBCHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00964 "DrugBank" xref: ChEMBL:774330 "ChEMBL COMPOUND" xref: KEGG DRUG:73218-79-8 "CAS Registry Number" xref: ChemIDplus:73218-79-8 "CAS Registry Number" xref: KEGG DRUG:D01008 "KEGG DRUG" xref: Beilstein:8802997 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:2788 relationship: has_role CHEBI:35569 relationship: has_role CHEBI:39456 [Term] id: CHEBI:331697 name: atomoxetine hydrochloride def: "The hydrochloride salt of atomoxetine." [] synonym: "atomoxetine" RELATED INN [ChEBI:] synonym: "Atomoxetine HCl" RELATED [ChemIDplus:] synonym: "tomoxetine" RELATED INN [DrugBank:] synonym: "(R)-(-)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "Tomoxetine hydrochloride" RELATED [KEGG DRUG:] synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCXVPAZUDVVBT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00289 "DrugBank" xref: KEGG DRUG:D02574 "KEGG DRUG" xref: ChemIDplus:82248-59-7 "CAS Registry Number" xref: Beilstein:5318974 "Beilstein Registry Number" xref: KEGG DRUG:82248-59-7 "CAS Registry Number" xref: DrugBank:82248-59-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:127342 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35640 [Term] id: CHEBI:2951 name: azelastine hydrochloride def: "The hydrochloride salt of azelastine." [] synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride" RELATED [ChemIDplus:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "Azelastine HCl" RELATED [ChemIDplus:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJAJYAHJQIWNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00659 "KEGG DRUG" xref: ChEMBL:774760 "ChEMBL COMPOUND" xref: KEGG DRUG:79307-93-0 "CAS Registry Number" xref: Beilstein:4834474 "Beilstein Registry Number" xref: DrugBank:DB00972 "DrugBank" xref: ChemIDplus:79307-93-0 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:2950 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:64964 [Term] id: CHEBI:55368 name: mechlorethamine hydrochloride def: "The hydrochloride salt of mechlorethamine." [] synonym: "1,5-Dichloro-3-methyl-3-azapentane hydrochloride" RELATED [ChemIDplus:] synonym: "Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Chloramin" RELATED [ChemIDplus:] synonym: "N-Methyl-bis-beta-chlorethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Stickstofflost" RELATED [ChemIDplus:] synonym: "Di(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Mechlorethamine chloridrate" RELATED [ChemIDplus:] synonym: "Mustine hydrochloride" RELATED [ChemIDplus:] synonym: "Methyldi(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-2,2'-dichlorodiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Mustin hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-di-2-chloroethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Mustard" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorethamine" RELATED [ChemIDplus:] synonym: "Methyldi(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Chlormethine hydrochloride" RELATED [ChemIDplus:] synonym: "Dichloromethyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Nitrogranulogen hydrochloride" RELATED [ChemIDplus:] synonym: "Stickstofflost-ebewe" RELATED [ChemIDplus:] synonym: "Mechlorethamine HCl" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloraethyl)methylamin-hydrochlorid" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Nitrogen mustard hydrochloride" RELATED [ChemIDplus:] synonym: "2,2'-Dichloro-N-methyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Methyl-bis(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Chlormethinum" RELATED [ChemIDplus:] synonym: "HN2 hydrochloride" RELATED [ChemIDplus:] synonym: "C5H12Cl3N" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZIQJVCYUQZDIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00888 "DrugBank" xref: KEGG DRUG:D04872 "KEGG DRUG" xref: ChemIDplus:55-86-7 "CAS Registry Number" xref: Beilstein:3670938 "Beilstein Registry Number" xref: ChEMBL:774952 "ChEMBL COMPOUND" xref: CiteXplore:911169 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:28925 relationship: has_role CHEBI:35610 [Term] id: CHEBI:31370 name: cefmenoxime hydrochloride def: "The hemihydrochloride salt of cefmenoxime." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefmenoxime HCl" RELATED [ChemIDplus:] synonym: "CMX" RELATED [KEGG DRUG:] synonym: "Cefmenoxime hemihydrochloride" RELATED [ChemIDplus:] synonym: "C32H35ClN18O10S6" RELATED FORMULA [ChEBI:] synonym: "2C16H17N9O5S3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPTNDTIREFCQLK-UNVJPQNDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01739 "KEGG DRUG" xref: KEGG DRUG:75738-58-8 "CAS Registry Number" xref: ChemIDplus:75738-58-8 "CAS Registry Number" xref: Beilstein:5710303 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:55490 [Term] id: CHEBI:55524 name: monoethylglycinexylidide hydrochloride def: "The hydrochloride salt of monoethylglycinexylidide." [] synonym: "MEGX hydrochloride" RELATED [ChEBI:] synonym: "MEGX" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPXFVVHMUVBVGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9989796 "PubMed citation" xref: Beilstein:3727115 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:222828 [Term] id: CHEBI:55539 name: glycinexylidide hydrochloride def: "The hydrochloride salt of glycinexylidide." [] synonym: "GX-HCl" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "glycinexylidide HCl" RELATED [ChEBI:] synonym: "C10H15ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPVGPNNVMZBKIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5159019 "Beilstein Registry Number" xref: ChEMBL:1317580 "ChEMBL COMPOUND" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:357241 [Term] id: CHEBI:6760 name: mepivacaine hydrochloride def: "The hydrochloride salt of mepivacaine. It is used as a local anaesthetic." [] synonym: "1-methyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "mepivacaine HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "C15H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RETIMRUQNCDCQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774391 "ChEMBL COMPOUND" xref: DrugBank:DB00961 "DrugBank" xref: Beilstein:3734352 "Beilstein Registry Number" xref: ChemIDplus:1722-62-9 "CAS Registry Number" xref: KEGG DRUG:D00738 "KEGG DRUG" is_a: CHEBI:48592 relationship: has_role CHEBI:36333 is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:6759 [Term] id: CHEBI:59167 name: bambuterol hydrochloride def: "The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." [] synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol HCl" RELATED [ChemIDplus:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9451479 "Beilstein Registry Number" xref: KEGG DRUG:D07489 "KEGG DRUG" xref: ChEMBL:1127418 "ChEMBL COMPOUND" xref: KEGG DRUG:81732-46-9 "CAS Registry Number" xref: ChemIDplus:81732-46-9 "CAS Registry Number" xref: DrugBank:DB01408 "DrugBank" xref: Patent:US6075048 "Patent" is_a: CHEBI:36807 relationship: has_part CHEBI:553827 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:25990 [Term] id: CHEBI:59182 name: (R)-bambuterol hydrochloride def: "The hydrochloride salt of (R)-bambuterol." [] synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "(R)-bambuterol HCl" RELATED [ChEBI:] synonym: "(R)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 relationship: is_enantiomer_of CHEBI:59183 [Term] id: CHEBI:59183 name: (S)-bambuterol hydrochloride def: "The hydrochloride salt of (S)-bambuterol." [] synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "(S)-bambuterol HCl" RELATED [ChEBI:] synonym: "(S)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 relationship: is_enantiomer_of CHEBI:59182 [Term] id: CHEBI:59169 name: benzphetamine hydrochloride def: "The hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity." [] synonym: "(2S)-N-benzyl-1-phenylpropan-2-aminium chloride" RELATED [IUPAC:] synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "benzphetamine HCl" RELATED [ChemIDplus:] synonym: "(2S)-N-benzyl-1-phenylpropan-2-amine hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANFSNXAXVLRZCG-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3917155 "Beilstein Registry Number" xref: ChemIDplus:5411-22-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3044 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:50507 relationship: has_role CHEBI:51039 relationship: has_role CHEBI:35524 [Term] id: CHEBI:31280 name: betazole dihydrochloride def: "The dihydrochloride salt of betazole." [] synonym: "2-(1H-pyrazol-3-yl)ethanamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ametazole dihydrochloride" RELATED [ChemIDplus:] synonym: "betazole hydrochloride" RELATED [KEGG DRUG:] synonym: "2-(3-pyrazolyl)ethylamine dihydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)pyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "2-(1H-pyrazol-5-yl)ethanamine dihydrochloride" RELATED [IUPAC:] synonym: "3-beta-aminoethylpyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "C5H11Cl2N3" RELATED FORMULA [ChEBI:] synonym: "C5H9N3.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Cl.NCCc1cc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUXCUOWXTOKEMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:138-92-1 "CAS Registry Number" xref: ChemIDplus:138-92-1 "CAS Registry Number" xref: Beilstein:3689007 "Beilstein Registry Number" xref: KEGG DRUG:D01187 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:59170 relationship: has_role CHEBI:35678 relationship: has_role CHEBI:33295 is_a: CHEBI:26410 relationship: has_role CHEBI:55324 [Term] id: CHEBI:31282 name: bevantolol hydrochloride def: "The hydrochloride salt of bevantolol." [] synonym: "(+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "bevantolol hydrochloride" EXACT [ChemIDplus:] synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bevantolol HCl" RELATED [ChemIDplus:] synonym: "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride" RELATED [ChEBI:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01369 "KEGG DRUG" xref: KEGG DRUG:42864-78-8 "CAS Registry Number" xref: ChemIDplus:42864-78-8 "CAS Registry Number" xref: CiteXplore:2878599 "PubMed citation" xref: Beilstein:5195067 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:238698 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 [Term] id: CHEBI:59186 name: (R)-bevantolol hydrochloride def: "The hydrochloride salt of (R)-bevantolol." [] synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-bevantolol HCl" RELATED [ChEBI:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 relationship: is_enantiomer_of CHEBI:59187 [Term] id: CHEBI:59187 name: (S)-bevantolol hydrochloride def: "The hydrochloride salt of (S)-bevantolol." [] synonym: "(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-bevantolol HCl" RELATED [ChEBI:] synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 relationship: is_enantiomer_of CHEBI:59186 [Term] id: CHEBI:59171 name: biperiden hydrochloride def: "The hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." [] synonym: "1-bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride" RELATED [ChemIDplus:] synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "biperiden HCl" RELATED [ChemIDplus:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride" RELATED [IUPAC:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride" RELATED [ChEBI:] synonym: "C21H30ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDNLAULGBSQZMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1235-82-1 "CAS Registry Number" xref: DrugBank:DB00810 "DrugBank" xref: ChEMBL:774986 "ChEMBL COMPOUND" xref: Beilstein:8366991 "Beilstein Registry Number" is_a: CHEBI:36807 is_a: CHEBI:26151 is_a: CHEBI:26878 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:48407 relationship: has_part CHEBI:3112 [Term] id: CHEBI:59178 name: bromazine hydrochloride def: "The hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "bromazine HCl" RELATED [ChEBI:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bromodiphenhydramine HCl" RELATED [ChemIDplus:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)" RELATED [IUPAC:] synonym: "bromodiphenhydramine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChEBI:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3754363 "Beilstein Registry Number" xref: ChEMBL:774918 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1808-12-4 "CAS Registry Number" xref: KEGG DRUG:D03166 "KEGG DRUG" xref: ChemIDplus:1808-12-4 "CAS Registry Number" xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:33281 is_a: CHEBI:37141 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59177 name: bromazine def: "The 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "bromodiphenhydramine" RELATED [ChemIDplus:] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Bromodiphenhydramine "Wikipedia" xref: ChemIDplus:118-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:118-23-0 "CAS Registry Number" xref: ChEMBL:775196 "ChEMBL COMPOUND" xref: Beilstein:2057153 "Beilstein Registry Number" xref: Patent:US2527963 "Patent" xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:50996 is_a: CHEBI:37141 relationship: has_role CHEBI:33281 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37955 relationship: has_part CHEBI:59178 [Term] id: CHEBI:59301 name: (R)-bromazine def: "The (R)-enantiomer of bromazine." [] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 relationship: is_enantiomer_of CHEBI:59302 [Term] id: CHEBI:59302 name: (S)-bromazine def: "The (S)-enantiomer of bromazine." [] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "(S)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 relationship: is_enantiomer_of CHEBI:59301 [Term] id: CHEBI:59304 name: (R)-bromazine hydrochloride def: "The hydrochloride salt of (R)-bromazine." [] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(R)-bromazine HCl" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "(R)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 relationship: is_enantiomer_of CHEBI:59305 [Term] id: CHEBI:59305 name: (S)-bromazine hydrochloride def: "The hydrochloride salt of (S)-bromazine." [] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "(S)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "(S)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-bromazine HCl" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 relationship: is_enantiomer_of CHEBI:59304 [Term] id: CHEBI:31374 name: cefotiam dihydrochloride def: "The dihydrochloride salt of cefotiam." [] synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "7(R)-(2-(2-amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotiam hydrochloride" RELATED [KEGG DRUG:] synonym: "C18H25Cl2N9O4S3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWRRTAXZCKVRON-DGPOFWGLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66309-69-1 "CAS Registry Number" xref: KEGG DRUG:D01819 "KEGG DRUG" xref: Patent:DE2738711 "Patent" xref: Patent:US4146710 "Patent" xref: DrugBank:DB00229 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:355510 relationship: has_role CHEBI:36047 [Term] id: CHEBI:31373 name: cefotiam hexetil dihydrochloride def: "The dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam." [] synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride" RELATED [ChEBI:] synonym: "cefotiam hexetil hydrochloride" RELATED [KEGG DRUG:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotiam hexetil HCl" RELATED [ChemIDplus:] synonym: "C27H39Cl2N9O7S3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFSANQNELHESQJ-LWBICVDYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01415 "KEGG DRUG" xref: ChemIDplus:95789-30-3 "CAS Registry Number" xref: KEGG DRUG:95789-30-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:355510 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:59211 relationship: has_role CHEBI:50266 [Term] id: CHEBI:643228 name: betaxolol hydrochloride alt_id: CHEBI:3083 alt_id: CHEBI:101332 def: "The hydrochloride salt of betaxolol." [] synonym: "3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "Betaxolol hydrochloride" EXACT [ChEMBL:] synonym: "1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride" RELATED [ChEBI:] synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "betaxolol HCl" RELATED [ChemIDplus:] synonym: "1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride" RELATED [ChEMBL:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: ChemIDplus:63659-19-8 "CAS Registry Number" xref: Beilstein:5182512 "Beilstein Registry Number" xref: KEGG DRUG:D00598 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:3082 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 [Term] id: CHEBI:59256 name: (S)-betaxolol hydrochloride def: "The hydrochloride salt of (S)-betaxolol." [] synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-betaxolol HCl" RELATED [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774788 "ChEMBL COMPOUND" xref: DrugBank:DB00195 "DrugBank" xref: Beilstein:1021568 "Beilstein Registry Number" is_a: CHEBI:643228 relationship: is_enantiomer_of CHEBI:59255 [Term] id: CHEBI:59255 name: (R)-betaxolol hydrochloride def: "The hydrochloride salt of (R)-betaxolol." [] synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-betaxolol HCl" RELATED [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:643228 relationship: is_enantiomer_of CHEBI:59256 [Term] id: CHEBI:652822 name: buprenorphine hydrochlorie alt_id: CHEBI:3217 alt_id: CHEBI:396026 def: "The hydrochloride salt of buprenorphine." [] synonym: "buprenorphine HCl" RELATED [ChEBI:] synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride" RELATED [ChEBI:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride" RELATED [IUPAC:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol hydrochloride" RELATED [ChEBI:] synonym: "(-)-buprenorphine hydrochloride" RELATED [ChEBI:] synonym: "Buprenorphine hydrochloride" RELATED [ChEMBL:] synonym: "C29H42ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAIXRPCCYXNJMQ-RZIPZOSSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00836 "KEGG DRUG" xref: Beilstein:6362066 "Beilstein Registry Number" xref: DrugBank:DB00921 "DrugBank" xref: ChemIDplus:53152-21-9 "CAS Registry Number" xref: ChEMBL:11585443 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:3216 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:59282 relationship: has_role CHEBI:59283 [Term] id: CHEBI:31325 name: butenafine hydrochloride def: "The hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections." [] synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride" RELATED [ChEBI:] synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride" RELATED [IUPAC:] synonym: "Butenafine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "butenafine HCl" RELATED [ChemIDplus:] synonym: "C23H28ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJBSAUIFGPSHCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101827-46-7 "CAS Registry Number" xref: KEGG COMPOUND:101827-46-7 "CAS Registry Number" xref: ChEMBL:774348 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12490 "KEGG COMPOUND" xref: DrugBank:DB01091 "DrugBank" xref: KEGG DRUG:D01093 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:3238 is_a: CHEBI:47704 relationship: has_role CHEBI:59285 relationship: has_role CHEBI:35718 [Term] id: CHEBI:59337 name: methylamine hydrochloride def: "The hydrochloride formed from methylamine." [] synonym: "N-Methylammonium chloride" RELATED [ChemIDplus:] synonym: "Methanamine, hydrochloride (1:1)" RELATED [ChemIDplus:] synonym: "Methylammonium chloride" RELATED [ChemIDplus:] synonym: "methanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Monomethylammonium chloride" RELATED [ChemIDplus:] synonym: "Monomethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "CH6ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMRYBIKMRVZLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:593-51-1 "CAS Registry Number" xref: NIST Chemistry WebBook:593-51-1 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_part CHEBI:59338 is_a: CHEBI:64708 [Term] id: CHEBI:31368 name: cefepime hydrochloride def: "A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime." [] synonym: "Cefepime hydrochloride" EXACT [KEGG COMPOUND:] synonym: "cefepime hydrochloride hydrate" RELATED [ChEBI:] synonym: "cefepime dihydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Cefepime dihydrochloride" RELATED [KEGG COMPOUND:] synonym: "cefepime HCl" RELATED [ChemIDplus:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28Cl2N6O6S2" RELATED FORMULA [ChEBI:] synonym: "O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRAJHPGSGBRUJN-OMIVUECESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:123171-59-5 "CAS Registry Number" xref: ChemIDplus:123171-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C12557 "KEGG COMPOUND" xref: KEGG DRUG:D01157 "KEGG DRUG" xref: ChEMBL:774913 "ChEMBL COMPOUND" is_a: CHEBI:36807 is_a: CHEBI:35505 is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:59349 [Term] id: CHEBI:3637 name: chloroprocaine hydrochloride alt_id: CHEBI:189357 def: "The monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." [] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride" RELATED [ChemIDplus:] synonym: "chloroprocaine HCl" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride" RELATED [ChemIDplus:] synonym: "[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride" RELATED [ChEMBL:] synonym: "C13H20Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKQYDBPUCZLRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3918412 "Beilstein Registry Number" xref: KEGG DRUG:3858-89-7 "CAS Registry Number" xref: ChemIDplus:3858-89-7 "CAS Registry Number" xref: DrugBank:DB01161 "DrugBank" xref: KEGG DRUG:D00732 "KEGG DRUG" xref: ChEMBL:7359532 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:3636 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35488 [Term] id: CHEBI:32120 name: sapropterin dihydrochloride def: "The dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase." [] synonym: "sapropterin dihydrochloride" EXACT [KEGG DRUG:] synonym: "(6R)-tetrahydrobiopterin hydrochloride" RELATED [ChemIDplus:] synonym: "sapropterin 2HCl" RELATED [ChEBI:] synonym: "(6R)-tetrahydrobiopterin dihydrochloride" RELATED [ChEBI:] synonym: "sapropterin hydrochloride" RELATED [KEGG DRUG:] synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKSUYBCOVNCALL-NTVURLEBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20830319 "PubMed citation" xref: ChemIDplus:69056-38-8 "CAS Registry Number" xref: CiteXplore:20714359 "PubMed citation" xref: CiteXplore:21967857 "PubMed citation" xref: CiteXplore:20556789 "PubMed citation" xref: CiteXplore:21077779 "PubMed citation" xref: CiteXplore:20206791 "PubMed citation" xref: CiteXplore:22310224 "PubMed citation" xref: CiteXplore:22112818 "PubMed citation" xref: CiteXplore:21646032 "PubMed citation" xref: CiteXplore:20179079 "PubMed citation" xref: KEGG DRUG:D01798 "KEGG DRUG" xref: CiteXplore:21645517 "PubMed citation" xref: Beilstein:4613446 "Beilstein Registry Number" xref: CiteXplore:20418136 "PubMed citation" xref: ChEMBL:775726 "ChEMBL COMPOUND" xref: CiteXplore:20667834 "PubMed citation" xref: Reaxys:12490572 "Reaxys Registry Number" xref: KEGG DRUG:69056-38-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:59560 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:23354 [Term] id: CHEBI:31410 name: clenbuterol hydrochloride def: "A hydrochloride that is the monohydrochloride salt of clenbuterol." [] synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "clenbuterol HCl" RELATED [ChemIDplus:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol hydrochloride" RELATED [ChEBI:] synonym: "clenbuterol clorhidrato" RELATED [ChemIDplus:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "clenbuterol monohydrochloride" RELATED [ChEBI:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol monohydrochloride" RELATED [ChEBI:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol monohydrochloride" RELATED [ChEBI:] synonym: "(+-)-clenbuterol monohydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:854613 "ChEMBL COMPOUND" xref: Beilstein:5780956 "Beilstein Registry Number" xref: KEGG DRUG:D01360 "KEGG DRUG" xref: KEGG DRUG:21898-19-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 relationship: has_part CHEBI:61153 [Term] id: CHEBI:59570 name: (S)-clenbuterol hydrochloride def: "The monohydrochloride salt of (S)-clenbuterol." [] synonym: "(S)-(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-HNCPQSOCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9368055 "Beilstein Registry Number" is_a: CHEBI:31410 relationship: is_enantiomer_of CHEBI:59569 [Term] id: CHEBI:59569 name: (R)-clenbuterol hydrochloride def: "The monohydrochoride salt of (R)-clenbuterol." [] synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-PPHPATTJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9368591 "Beilstein Registry Number" is_a: CHEBI:31410 relationship: is_enantiomer_of CHEBI:59570 [Term] id: CHEBI:59599 name: colesevelam hydrochloride def: "The hydrochloride of colesevelam. It is used as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." [] synonym: "colesevelam HCl" RELATED [ChemIDplus:] xref: KEGG DRUG:182815-44-7 "CAS Registry Number" xref: Patent:US5693675 "Patent" xref: DrugBank:DB00930 "DrugBank" xref: ChemIDplus:182815-44-7 "CAS Registry Number" xref: Patent:WO9534585 "Patent" xref: KEGG DRUG:D03582 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_role CHEBI:35821 is_a: CHEBI:53242 relationship: has_part CHEBI:59594 [Term] id: CHEBI:59602 name: colestipol hydrochloride def: "The hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption." [] synonym: "colestipol HCl" RELATED [ChemIDplus:] synonym: "copolymer of diethylenetriamine and 1-chloro-2,3-epoxypropane, hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1S/C4H13N3.C3H5ClO.ClH/c5-1-3-7-4-2-6;4-1-3-2-5-3;/h7H,1-6H2;3H,1-2H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJBNDADUQQUPLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02113 "KEGG DRUG" xref: DrugBank:DB00375 "DrugBank" xref: KEGG DRUG:37296-80-3 "CAS Registry Number" xref: ChemIDplus:37296-80-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3814 relationship: has_role CHEBI:35821 [Term] id: CHEBI:59649 name: amorolfine hydrochloride def: "The hydrochloride salt of amorolfine." [] synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:] synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKWIPVTHGWDCF-KUZYQSSXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:78613-38-4 "CAS Registry Number" xref: ChemIDplus:78613-38-4 "CAS Registry Number" xref: Beilstein:9364702 "Beilstein Registry Number" xref: KEGG DRUG:D01720 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:599440 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:59285 [Term] id: CHEBI:31430 name: conivaptan hydrochloride def: "The hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." [] synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "conivaptan HCl" RELATED [ChemIDplus:] synonym: "C32H27ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTYHAFSDANBVMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00872 "DrugBank" xref: ChemIDplus:168626-94-6 "CAS Registry Number" xref: ChEMBL:775059 "ChEMBL COMPOUND" xref: Beilstein:8667691 "Beilstein Registry Number" xref: KEGG DRUG:D01236 "KEGG DRUG" xref: KEGG DRUG:168626-94-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:681850 relationship: has_role CHEBI:59680 [Term] id: CHEBI:3997 name: cyclobenzaprine hydrochloride def: "The hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." [] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobenzaprine HCl" RELATED [ChemIDplus:] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride" RELATED [ChemIDplus:] synonym: "C20H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXEAYBOGHINOKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6202-23-9 "CAS Registry Number" xref: DrugBank:DB00924 "DrugBank" xref: ChEMBL:774587 "ChEMBL COMPOUND" xref: KEGG DRUG:6202-23-9 "CAS Registry Number" xref: Patent:FR2100873 "Patent" xref: KEGG DRUG:D00772 "KEGG DRUG" xref: Beilstein:6247987 "Beilstein Registry Number" is_a: CHEBI:36807 is_a: CHEBI:36809 relationship: has_role CHEBI:51371 relationship: has_parent_hydride CHEBI:35642 relationship: has_part CHEBI:3996 [Term] id: CHEBI:4025 name: cyclopentolate hydrochloride def: "The hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." [] synonym: "cyclopentolate HCl" RELATED [ChemIDplus:] synonym: "(+-)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] xref: KEGG DRUG:D01002 "KEGG DRUG" xref: Wikipedia:Cyclopentolate "Wikipedia" xref: DrugBank:DB00979 "DrugBank" xref: ChEMBL:774424 "ChEMBL COMPOUND" xref: KEGG DRUG:5870-29-1 "CAS Registry Number" xref: Beilstein:3760509 "Beilstein Registry Number" xref: ChemIDplus:5870-29-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4024 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:48876 [Term] id: CHEBI:59690 name: (R)-cyclopentolate hydrochloride def: "The hydrochloride salt of (R)-cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4025 relationship: is_enantiomer_of CHEBI:59691 is_a: CHEBI:36807 relationship: has_part CHEBI:59688 [Term] id: CHEBI:59691 name: (S)-cyclopentolate hydrochloride def: "The hydrochloride salt of (S)-cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4025 relationship: is_enantiomer_of CHEBI:59690 relationship: has_part CHEBI:59689 is_a: CHEBI:36807 [Term] id: CHEBI:59693 name: cycrimine hydrochloride def: "The hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease." [] synonym: "(+-)-cycrimine hydrochloride" RELATED [ChEBI:] synonym: "cycrimine HCl" RELATED [ChemIDplus:] synonym: "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-cycrimine HCl" RELATED [ChemIDplus:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-02-3 "CAS Registry Number" xref: ChEMBL:774779 "ChEMBL COMPOUND" xref: DrugBank:DB00942 "DrugBank" xref: Beilstein:3750497 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:59692 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59709 name: (R)-cycrimine hydrochloride def: "The hydrochloride salt of (R)-cycrimine." [] synonym: "(R)-cycrimine HCl" RELATED [ChEBI:] synonym: "(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:] synonym: "(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-FYZYNONXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:59706 relationship: is_enantiomer_of CHEBI:59710 is_a: CHEBI:59693 [Term] id: CHEBI:59710 name: (S)-cycrimine hydrochloride def: "The hydrochloride salt of (S)-cycrimine." [] synonym: "(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:] synonym: "(S)-cycrimine HCl" RELATED [ChEBI:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:59707 relationship: is_enantiomer_of CHEBI:59709 is_a: CHEBI:59693 [Term] id: CHEBI:59695 name: cyproheptadine hydrochloride (anhydrous) def: "The hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate." [] synonym: "cyproheptadine hydrochloride anhydrous" RELATED [ChemIDplus:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cyproheptadine HCl" RELATED [ChemIDplus:] synonym: "cyproheptadine hydrochloride" RELATED [ChemIDplus:] synonym: "anhydrous cyproheptadine hydrochloride" RELATED [ChEBI:] synonym: "cyproheptadine hydrochloride (anh.)" RELATED [ChEBI:] synonym: "C21H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPMVNZLARAEGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3575322 "Reaxys Registry Number" xref: ChemIDplus:969-33-5 "CAS Registry Number" xref: Beilstein:3575322 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4046 [Term] id: CHEBI:650917 name: cyproheptadine hydrochloride sesquihydrate alt_id: CHEBI:188266 def: "The sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." [] synonym: "Cyproheptadine hydrochloride" RELATED [ChEMBL:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride sesquihydrate" RELATED [ChemIDplus:] synonym: "CYPROHEPTADINE HYDROCHLORIDE" RELATED [ChEMBL:] synonym: "C42H50Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEAUHIZSRUAMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:3172125 "PubMed citation" xref: ChemIDplus:41354-29-4 "CAS Registry Number" xref: DrugBank:DB00434 "DrugBank" xref: KEGG DRUG:D02234 "KEGG DRUG" xref: KEGG DRUG:41354-29-4 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:55324 relationship: has_part CHEBI:59695 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59725 name: demeclocycline hydrochloride def: "The hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective." [] synonym: "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide hydrochloride" RELATED [ChEBI:] synonym: "demeclocycline HCl" RELATED [ChemIDplus:] synonym: "7-chloro-6-demethyltetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-demethyl-7-chlorotetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "demeclocycline hydrochloride" RELATED INN [ChemIDplus:] synonym: "C21H22Cl2N2O8" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVSJQNRGSCOSNJ-KBHRXELFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64-73-3 "CAS Registry Number" xref: Beilstein:5705221 "Beilstein Registry Number" xref: KEGG DRUG:D00290 "KEGG DRUG" xref: DrugBank:DB00618 "DrugBank" xref: ChEMBL:774425 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:4392 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59729 name: fenfluramine hydrochloride def: "The hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension." [] synonym: "N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:] synonym: "(+-)-fenfluramine HCl" RELATED [ChEBI:] synonym: "NN-ethyl-alpha-methyl-3-trifluoromethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "fenfluramine HCl" RELATED [ChemIDplus:] synonym: "(+-)-fenfluramine hydrochloride" RELATED [ChEBI:] synonym: "1-(3-trifluoromethylphenyl)-2-ethylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKXJHAOUFHNAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5652886 "Beilstein Registry Number" xref: DrugBank:DB00574 "DrugBank" xref: ChemIDplus:404-82-0 "CAS Registry Number" xref: KEGG DRUG:D04148 "KEGG DRUG" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50507 relationship: has_part CHEBI:5000 [Term] id: CHEBI:59730 name: (S)-fenfluramine hydrochloride def: "The hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects." [] synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dexfenfluramine HCl" RELATED [ChemIDplus:] synonym: "dexfenfluramine hydrochloride" RELATED INN [ChemIDplus:] synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:] synonym: "(+)-fenfluramine hydrochloride" RELATED [ChemIDplus:] synonym: "dexfenfluramine HCl" RELATED [ChEBI:] synonym: "(+)-(S)-N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "dextrofenfluramine hydrochloride" RELATED [ChEBI:] synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKXJHAOUFHNAS-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1328462 "ChEMBL COMPOUND" xref: Beilstein:8165762 "Beilstein Registry Number" xref: DrugBank:DB01191 "DrugBank" xref: Beilstein:7114728 "Beilstein Registry Number" xref: ChemIDplus:3239-45-0 "CAS Registry Number" xref: KEGG DRUG:D03713 "KEGG DRUG" is_a: CHEBI:59729 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50507 relationship: has_part CHEBI:439329 [Term] id: CHEBI:59735 name: cinchocaine hydrochloride def: "The monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions." [] synonym: "2-{[(2-butoxyquinolin-4-yl)carbonyl]amino}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:] synonym: "dibucaine hydrochloride" RELATED [ChemIDplus:] synonym: "dibucaine HCl" RELATED [ChemIDplus:] synonym: "cinchocaine HCl" RELATED [ChEBI:] synonym: "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide monohydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "C20H30ClN3O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVHBBMHQKZBJEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:61-12-1 "CAS Registry Number" xref: Patent:US1825623 "Patent" xref: Beilstein:3770332 "Beilstein Registry Number" xref: ChEMBL:774563 "ChEMBL COMPOUND" xref: DrugBank:DB00527 "DrugBank" xref: ChemIDplus:61-12-1 "CAS Registry Number" xref: KEGG DRUG:D02220 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:247956 [Term] id: CHEBI:4515 name: dicyclomine hydrochloride def: "The hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome." [] synonym: "dicyclomine HCl" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "2-diethylaminoethyl bicyclohexyl-1-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl (bicyclohexyl)-1-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "beta-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "2-{[1,1'-bi(cyclohexyl)-1-ylcarbonyl]oxy}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dicycloverin hydrochloride" RELATED [ChemIDplus:] synonym: "(bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride" RELATED [ChemIDplus:] synonym: "dicycloverin HCl" RELATED [ChemIDplus:] synonym: "C19H36ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBNMFJOJGDCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00804 "DrugBank" xref: Beilstein:3918799 "Beilstein Registry Number" xref: ChemIDplus:67-92-5 "CAS Registry Number" xref: ChEMBL:774430 "ChEMBL COMPOUND" xref: KEGG DRUG:D00717 "KEGG DRUG" xref: KEGG DRUG:67-92-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:48876 relationship: has_part CHEBI:4514 [Term] id: CHEBI:643703 name: diethylpropion hydrochloride alt_id: CHEBI:130909 def: "The hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity." [] synonym: "2-(diethylamino)-1-phenylpropan-1-one hydrochloride" RELATED [IUPAC:] synonym: "diethylpropion HCl" RELATED [ChemIDplus:] synonym: "amfepramone hydrochloride" RELATED [ChemIDplus:] synonym: "alpha-benzoyltriethylammonium chloride" RELATED [ChemIDplus:] synonym: "Diethylpropion hydrochloride" EXACT [ChEMBL:] synonym: "amfepramone HCl" RELATED [ChEBI:] synonym: "alpha-benzoyltriethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "amphepramonum hydrochloride" RELATED [ChemIDplus:] synonym: "tenuate" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-1-oxo-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(diethylamino)propiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "DIETHYLPROPION HYDROCHLORIDE" EXACT [ChEMBL:] synonym: "C13H20ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICFXZZFWRWNZMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03801 "KEGG DRUG" xref: DrugBank:DB00937 "DrugBank" xref: ChemIDplus:134-80-5 "CAS Registry Number" xref: Beilstein:3915870 "Beilstein Registry Number" xref: NIST Chemistry WebBook:134-80-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4530 relationship: has_role CHEBI:50507 [Term] id: CHEBI:645509 name: diltiazem hydrochloride alt_id: CHEBI:210872 alt_id: CHEBI:4603 def: "The hydrochloride salt of diltiazem. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension." [] synonym: "Diltiazem hydrochloride" EXACT [ChEMBL:] synonym: "(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride" RELATED [ChemIDplus:] synonym: "diltiazem HCl" RELATED [ChemIDplus:] synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride" RELATED [IUPAC:] synonym: "2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride" RELATED [ChEMBL:] synonym: "C22H27ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDRXZJPWHTXQRI-BHDTVMLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00616 "KEGG DRUG" xref: ChemIDplus:33286-22-5 "CAS Registry Number" xref: Beilstein:4228706 "Beilstein Registry Number" xref: KEGG DRUG:33286-22-5 "CAS Registry Number" xref: DrugBank:DB00343 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:101278 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38215 [Term] id: CHEBI:4637 name: diphenhydramine hydrochloride def: "The hydrochloride salt of diphenhydramine." [] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride" RELATED [ChemIDplus:] synonym: "diphenhydramine HCl" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "2-(benzhydryloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanamine hydrochloride" RELATED [IUPAC:] synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHPORCSPXIHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01075 "DrugBank" xref: ChemIDplus:147-24-0 "CAS Registry Number" xref: KEGG DRUG:D00669 "KEGG DRUG" xref: Wikipedia:Diphenhydramine_Hydrochloride "Wikipedia" xref: ChEMBL:568199 "ChEMBL COMPOUND" xref: KEGG DRUG:147-24-0 "CAS Registry Number" xref: Beilstein:3918132 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4636 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:36333 is_a: CHEBI:46850 [Term] id: CHEBI:59784 name: diphenoxylate hydrochloride def: "The hydrochloride salt of diphenoxylate." [] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid ethyl ester hydrochloride" RELATED [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-(ethoxycarbonyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "diphenoxylate HCl" RELATED [ChemIDplus:] synonym: "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate monohydrochloride" RELATED [ChemIDplus:] synonym: "C30H33ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHTAFWKOISOCBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6260600 "Beilstein Registry Number" xref: ChEMBL:774616 "ChEMBL COMPOUND" xref: DrugBank:DB01081 "DrugBank" xref: KEGG DRUG:D03860 "KEGG DRUG" xref: ChemIDplus:3810-80-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3810-80-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4639 relationship: has_role CHEBI:55323 [Term] id: CHEBI:31508 name: diphenylpyraline hydrochloride alt_id: CHEBI:547448 def: "The hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders." [] synonym: "4-(diphenylmethoxy)-1-methylpiperidine hydrochloride" RELATED [IUPAC:] synonym: "diphenylpyraline HCl" RELATED [ChemIDplus:] synonym: "1-methylpiperidyl-4-benzhydrylether hydrochloride" RELATED [ChemIDplus:] synonym: "4-(diphenylmethoxy)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-piperidyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "C19H24ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPRLDRXGWKXRMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01172 "KEGG DRUG" xref: NIST Chemistry WebBook:132-18-3 "CAS Registry Number" xref: DrugBank:DB01146 "DrugBank" xref: Beilstein:3740556 "Beilstein Registry Number" xref: ChemIDplus:132-18-3 "CAS Registry Number" xref: KEGG DRUG:132-18-3 "CAS Registry Number" xref: ChEMBL:17714832 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:59788 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59790 name: difenoxin hydrochloride def: "The hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate." [] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride" RELATED [IUPAC:] synonym: "difenoxin HCl" RELATED [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid hydrochloride" RELATED [ChEBI:] synonym: "diphenoxylic acid hydrochloride" RELATED [ChemIDplus:] synonym: "4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H29ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMIZTXDGZPTKIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774550 "ChEMBL COMPOUND" xref: ChemIDplus:35607-36-4 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4534 relationship: has_role CHEBI:55323 [Term] id: CHEBI:4647 name: dipivefrin hydrochloride def: "The hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension." [] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate) hydrochloride" RELATED [IUPAC:] synonym: "dipivefrin HCl" RELATED [ChemIDplus:] synonym: "dipivefrine HCl" RELATED [ChEBI:] synonym: "2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol hydrochloride" RELATED [ChEBI:] synonym: "dipivefrine hydrochloride" RELATED [ChemIDplus:] synonym: "C19H30ClNO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKFAUCPBMAGVRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6458483 "Beilstein Registry Number" xref: KEGG DRUG:64019-93-8 "CAS Registry Number" xref: ChemIDplus:64019-93-8 "CAS Registry Number" xref: ChEMBL:774784 "ChEMBL COMPOUND" xref: KEGG DRUG:D01017 "KEGG DRUG" xref: DrugBank:DB00449 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:4646 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:37886 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:39456 [Term] id: CHEBI:4671 name: dobutamine hydrochloride def: "The hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure." [] synonym: "N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)butan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dobutamine HCl" RELATED [ChemIDplus:] synonym: "DL-dobutamine hydrochloride" RELATED [ChemIDplus:] synonym: "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride" RELATED [IUPAC:] synonym: "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride" RELATED [ChemIDplus:] synonym: "C18H24ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKADKWNRWCIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6023420 "Beilstein Registry Number" xref: ChemIDplus:49745-95-1 "CAS Registry Number" xref: ChEMBL:774369 "ChEMBL COMPOUND" xref: KEGG DRUG:49745-95-1 "CAS Registry Number" xref: DrugBank:DB00841 "DrugBank" xref: KEGG DRUG:D00632 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4670 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:35522 [Term] id: CHEBI:4703 name: dorzolamide hydrochloride def: "The hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension." [] synonym: "(SS,6S)-N-ethyl-6-methyl-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-aminium 7,7-dioxide chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dorzolamide HCl" RELATED [ChemIDplus:] synonym: "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [ChEBI:] synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [IUPAC:] synonym: "(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4HH-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide monohydrochloride" RELATED [ChemIDplus:] synonym: "C10H17ClN2O4S3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSRUSFPMRGDLAG-QMGYSKNISA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00869 "DrugBank" xref: KEGG DRUG:D00653 "KEGG DRUG" xref: Beilstein:5896026 "Beilstein Registry Number" xref: KEGG DRUG:130693-82-2 "CAS Registry Number" xref: ChemIDplus:130693-82-2 "CAS Registry Number" xref: ChEMBL:775113 "ChEMBL COMPOUND" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_part CHEBI:4702 relationship: has_role CHEBI:23018 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 [Term] id: CHEBI:59837 name: doxapram hydrochloride (anhydrous) def: "The hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." [] synonym: "(+-)-doxapram hydrochloride (anhydrous)" RELATED [ChEBI:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride" RELATED [ChEBI:] synonym: "doxapram HCl" RELATED [ChemIDplus:] synonym: "doxapram hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-doxapram HCl" RELATED [ChEBI:] synonym: "3,3-diphenyl-1-ethyl-4-(2-morpholinoethyl)-2-pyrrolidinone hydrochloride" RELATED [ChemIDplus:] synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBGXILHMHYLZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4171633 "Beilstein Registry Number" xref: ChEMBL:774827 "ChEMBL COMPOUND" xref: DrugBank:DB00561 "DrugBank" xref: ChemIDplus:113-07-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:681848 relationship: has_role CHEBI:35337 [Term] id: CHEBI:31520 name: doxapram hydrochloride monohydrate def: "The monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." [] synonym: "Doxapram hydrochloride" RELATED [KEGG COMPOUND:] synonym: "(+-)-doxapram hydrochloride monohydrate" RELATED [ChEBI:] synonym: "(+-+-)-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "doxapram hydrochloride hydrate" RELATED [ChemIDplus:] synonym: "Doxapram hydrochloride monohydrate" EXACT [KEGG COMPOUND:] synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate" RELATED [ChEBI:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride--water (1/1)" RELATED [ChEBI:] synonym: "C24H33ClN2O3" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMBFZRWMLIDPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00561 "DrugBank" xref: ChemIDplus:7081-53-0 "CAS Registry Number" xref: KEGG DRUG:7081-53-0 "CAS Registry Number" xref: KEGG DRUG:D01872 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:59837 relationship: has_role CHEBI:35337 [Term] id: CHEBI:4725 name: dyclonine hydrochloride def: "The hydrochloride salt of dyclonine." [] synonym: "1-[3-(4-butoxyphenyl)-3-oxopropyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-n-butoxy-beta-(1-piperidyl)propiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "4'-butoxy-3-piperidinopropiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "dyclonine HCl" RELATED [ChemIDplus:] synonym: "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride" RELATED [IUPAC:] synonym: "C18H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNZADIMHVBBPOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00735 "KEGG DRUG" xref: ChEMBL:774429 "ChEMBL COMPOUND" xref: ChemIDplus:536-43-6 "CAS Registry Number" xref: Beilstein:3744808 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4724 relationship: has_role CHEBI:48425 [Term] id: CHEBI:59862 name: myrophine hydrochloride def: "The hydrochloride salt of myrophine." [] synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52ClNO4" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H51NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2;/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3;1H/t30-,31+,33-,37-,38-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIJOFEMANOKQAR-VRVMWUCTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:59860 [Term] id: CHEBI:59880 name: encainide hydrochloride def: "The hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market." [] synonym: "4-methoxy-2'-(2-(1-methyl-2-piperidyl)ethyl)benzanilide hydrochloride" RELATED [ChemIDplus:] synonym: "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide hydrochloride" RELATED [IUPAC:] synonym: "2-(2-{2-[(4-methoxybenzoyl)amino]phenyl}ethyl)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "encainide HCl" RELATED [ChemIDplus:] synonym: "(+-)-2'-(2-(1-methyl-2-piperidyl)ethyl)-p-anisanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "C22H29ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJIIZIWOLTYOBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6360008 "Beilstein Registry Number" xref: DrugBank:DB01228 "DrugBank" xref: KEGG DRUG:D03991 "KEGG DRUG" xref: KEGG DRUG:66794-74-9 "CAS Registry Number" xref: ChemIDplus:66794-74-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4788 relationship: has_role CHEBI:38070 [Term] id: CHEBI:310388 name: ciprofloxacin hydrochloride (anhydrous) alt_id: CHEBI:34641 alt_id: CHEBI:271495 def: "The anhydrous form of the monohydrochloride salt of ciprofloxacin." [] synonym: "ciprofloxacin HCl" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride" RELATED [ChEBI:] synonym: "4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-piperazin-1-ium; chloride" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ciprofloxacin hydrochloride (anh.)" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid HCl" RELATED [ChemIDplus:] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid; hydrochloride" RELATED [ChEMBL:] synonym: "CIPROFLOXACIN HYDROCHLORIDE" RELATED [ChEMBL:] synonym: "C17H19ClFN3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIOIOSKKIYDRIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00537 "DrugBank" xref: ChemIDplus:86483-48-9 "CAS Registry Number" xref: Beilstein:4627629 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:100241 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59936 name: ciprofloxacin hydrochloride hydrate def: "The monohydrate form of ciprofloxacin monohydrochloride." [] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride hydrate" RELATED [ChEBI:] synonym: "ciprofloxacin hydrochloride monohydrate" RELATED [ChEBI:] synonym: "ciprofloxacin hydrochloride" RELATED [ChemIDplus:] synonym: "ciprofloxacin monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride monohydrate" RELATED [ChEBI:] synonym: "C17H21ClFN3O4" RELATED FORMULA [ChEBI:] synonym: "O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARPUHYJMCVWYCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:86393-32-0 "CAS Registry Number" xref: ChemIDplus:86393-32-0 "CAS Registry Number" xref: KEGG DRUG:D02216 "KEGG DRUG" xref: DrugBank:DB00537 "DrugBank" xref: KEGG COMPOUND:C13993 "KEGG COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:310388 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59938 name: ciprofloxacin dihydrochloride def: "The dihydrochloride salt of ciprofloxacin." [] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid dihydrochloride" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20Cl2FN3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.2ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWRKLYZVCZMDTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:310388 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:613010 name: cocaine hydrochloride def: "The hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse." [] synonym: "Cocain-chlorhydrat" RELATED [ChemIDplus:] synonym: "Cocaine HCl" RELATED [ChemIDplus:] synonym: "l-Cocaine hydrochloride" RELATED [ChemIDplus:] synonym: "Cocaine chloride" RELATED [ChemIDplus:] synonym: "Cocaine muriate" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22ClNO4" RELATED FORMULA [ChEBI:] synonym: "C17H21NO4.HCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIQVDUKEQYOJNR-VZXSFKIWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4302866 "Beilstein Registry Number" xref: Gmelin:188889 "Gmelin Registry Number" xref: DrugBank:DB00907 "DrugBank" xref: KEGG DRUG:D02182 "KEGG DRUG" xref: KEGG DRUG:53-21-4 "CAS Registry Number" xref: ChemIDplus:53-21-4 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:60056 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35337 [Term] id: CHEBI:4857 name: esmolol hydrochloride def: "The hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery." [] synonym: "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChEBI:] synonym: "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate hydrochloride" RELATED [IUPAC:] synonym: "(+-)-esmolol hydrochloride" RELATED [ChEBI:] synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCl" RELATED [ChemIDplus:] synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride" RELATED [ChEBI:] synonym: "2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]-N-(propan-2-yl)propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "esmolol HCl" RELATED [ChemIDplus:] synonym: "C16H26ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEKNCWBANDDJJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5185568 "Beilstein Registry Number" xref: KEGG DRUG:81161-17-3 "CAS Registry Number" xref: DrugBank:DB00187 "DrugBank" xref: CiteXplore:1642945 "PubMed citation" xref: ChemIDplus:81161-17-3 "CAS Registry Number" xref: ChEMBL:775066 "ChEMBL COMPOUND" xref: KEGG DRUG:D00644 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4856 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 [Term] id: CHEBI:4878 name: ethambutol dihydrochloride def: "The dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone." [] synonym: "(+)-2,2'-(ethylenediimino)-di-1-butanol dihydrochloride" RELATED [ChemIDplus:] synonym: "ethambutol hydrochloride" RELATED [ChemIDplus:] synonym: "N,N'-bis[(2S)-1-hydroxybutan-2-yl]ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ethambutol HCl" RELATED [ChemIDplus:] synonym: "(2S,2'E)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride" RELATED [IUPAC:] synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-ethambutol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-(S,S)-ethambutol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride" RELATED [ChEBI:] synonym: "C10H26Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUAHHJJRFHRVPV-BZDVOYDHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6317056 "Beilstein Registry Number" xref: ChemIDplus:1070-11-7 "CAS Registry Number" xref: KEGG DRUG:1070-11-7 "CAS Registry Number" xref: DrugBank:DB00330 "DrugBank" xref: KEGG DRUG:D00878 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4877 relationship: has_role CHEBI:33231 [Term] id: CHEBI:31568 name: profenamine hydrochloride def: "The monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease." [] synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine monohydrochloride" RELATED [ChemIDplus:] synonym: "ethopropazine hydrochloride" RELATED [ChemIDplus:] synonym: "profenamine HCl" RELATED [ChEBI:] synonym: "ethopropazine HCl" RELATED [ChemIDplus:] synonym: "profenamine monohydrochloride" RELATED [ChemIDplus:] synonym: "ethopropazine monohydrochloride" RELATED [ChEBI:] synonym: "10-(2-(diethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine hydrochloride" RELATED [ChEBI:] synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25ClN2S" RELATED FORMULA [ChEBI:] synonym: "Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPCQISYVPFYRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00392 "DrugBank" xref: KEGG DRUG:1094-08-2 "CAS Registry Number" xref: ChemIDplus:1094-08-2 "CAS Registry Number" xref: ChEMBL:774921 "ChEMBL COMPOUND" xref: KEGG DRUG:D01118 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:313639 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48876 [Term] id: CHEBI:31672 name: hydralazine hydrochloride def: "The hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent." [] synonym: "1-Hydrazinophthalazine monohydrochloride" RELATED [ChemIDplus:] synonym: "1(2H)-Phthalazinone hydrazone hydrochloride" RELATED [ChemIDplus:] synonym: "Hydralazine chloride" RELATED [ChemIDplus:] synonym: "Hydralazine HCl" RELATED [ChemIDplus:] synonym: "1-Hydrazinophthalazine hydrochloride" RELATED [ChemIDplus:] synonym: "1-hydrazinophthalazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydralazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Phthalazinone hydrazone monohydrochloride" RELATED [ChemIDplus:] synonym: "C8H9ClN4" RELATED FORMULA [ChEBI:] synonym: "C8H8N4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.NNc1nncc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUXNZUWOTSUBMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01302 "KEGG DRUG" xref: ChEMBL:643263 "ChEMBL COMPOUND" xref: ChemIDplus:304-20-1 "CAS Registry Number" xref: DrugBank:DB01275 "DrugBank" xref: Beilstein:3568329 "Beilstein Registry Number" xref: KEGG DRUG:304-20-1 "CAS Registry Number" xref: CiteXplore:808562 "PubMed citation" xref: Gmelin:87597 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:5775 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35674 [Term] id: CHEBI:5089 name: flavoxate hydrochloride def: "The hydrochloride salt of flavoxate." [] synonym: "Urispas" RELATED BRAND_NAME [KEGG DRUG:] synonym: "flavoxate HCl" RELATED [ChemIDplus:] synonym: "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26ClNO4" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOEVKNFZUQEERE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01148 "DrugBank" xref: KEGG DRUG:D00718 "KEGG DRUG" xref: ChemIDplus:3717-88-2 "CAS Registry Number" xref: ChEMBL:774826 "ChEMBL COMPOUND" xref: Reaxys:6258688 "Reaxys Registry Number" xref: KEGG DRUG:3717-88-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:53784 relationship: has_part CHEBI:61236 relationship: has_role CHEBI:50370 [Term] id: CHEBI:60641 name: methyl 5-aminolevulinate hydrochloride def: "The hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." [] synonym: "methyl 5-aminolevulinate HCl" RELATED [ChEBI:] synonym: "methyl 5-amino-4-oxovalerate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 5-amino-4-oxopentanoate hydrochloride" RELATED [IUPAC:] synonym: "methyl aminolevulinate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 5-amino-4-oxovalerate HCl" RELATED [ChEBI:] synonym: "methyl delta-aminolevulinate hydrochloride" RELATED [ChEBI:] synonym: "methyl delta-aminolevulinate HCl" RELATED [ChEBI:] synonym: "5-methoxy-2,5-dioxopentan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl aminolevulinate HCl" RELATED [ChemIDplus:] synonym: "C6H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)CCC(=O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJYSYPVQHFNBML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775044 "ChEMBL COMPOUND" xref: KEGG DRUG:D04988 "KEGG DRUG" xref: Reaxys:5991317 "Reaxys Registry Number" xref: ChemIDplus:79416-27-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:724125 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50177 [Term] id: CHEBI:6518 name: lomefloxacin hydrochloride def: "The hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media." [] synonym: "lomefloxacin HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride" RELATED [ChemIDplus:] synonym: "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXEBLAPZMOQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00978 "DrugBank" xref: ChEMBL:657467 "ChEMBL COMPOUND" xref: ChemIDplus:98079-52-8 "CAS Registry Number" xref: Reaxys:7506829 "Reaxys Registry Number" xref: KEGG COMPOUND:C08053 "KEGG COMPOUND" xref: KEGG COMPOUND:98079-52-8 "CAS Registry Number" xref: KEGG DRUG:D00873 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:116278 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:33231 [Term] id: CHEBI:652992 name: doxycycline HCl alt_id: CHEBI:435234 def: "The hydrochloride salt of doxycycline." [] synonym: "alpha-6-deoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride" RELATED [IUPAC:] synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-desoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "Doxycycline HCl" EXACT [ChEMBL:] synonym: "C22H25ClN2O8" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUYHIJHUVHIMIR-CVHRZJFOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07877 "KEGG DRUG" xref: Reaxys:5702728 "Reaxys Registry Number" xref: KEGG DRUG:10592-13-9 "CAS Registry Number" xref: ChemIDplus:10592-13-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:50845 [Term] id: CHEBI:34730 name: doxycycline hyclate def: "The hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." [] synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride--ethanol--water (2/1/1)" RELATED [IUPAC:] synonym: "doxycycline hydrochloride hemiethanolate hemihydrate" RELATED [KEGG DRUG:] synonym: "6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "C46H58Cl2N4O18" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HALQELOKLVRWRI-VDBOFHIQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00254 "DrugBank" xref: KEGG DRUG:24390-14-5 "CAS Registry Number" xref: Reaxys:14669767 "Reaxys Registry Number" xref: KEGG DRUG:D02129 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:652992 relationship: has_part CHEBI:16236 relationship: has_role CHEBI:36047 [Term] id: CHEBI:31322 name: bupivacaine hydrochloride (anhydrous) def: "The hydrochloride salt of bupivacaine. The monohydrate form is commonly used as a local anaesthetic." [] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "bupivacaine monohydrochloride" RELATED [ChEBI:] synonym: "bupivacaine HCl" RELATED [ChemIDplus:] synonym: "1-butyl-2-piperidylformo-2',6'-xylidide hydrochloride" RELATED [ChEBI:] synonym: "1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride" RELATED [ChemIDplus:] synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIEYLFHKZGLBNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774347 "ChEMBL COMPOUND" xref: ChemIDplus:18010-40-7 "CAS Registry Number" xref: Reaxys:4048737 "Reaxys Registry Number" is_a: CHEBI:46850 is_a: CHEBI:36807 relationship: has_part CHEBI:3215 [Term] id: CHEBI:60789 name: bupivacaine hydrochloride monohydrate def: "The monohydrate form of bupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action." [] synonym: "bupivacaine monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sensorcaine" RELATED BRAND_NAME [ChEBI:] synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "1-butyl-2',6'-pipecoloxylidide monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate" RELATED [ChEBI:] synonym: "bupivacaine hydrochloride hydrate" RELATED [ChEBI:] synonym: "Marcaine" RELATED BRAND_NAME [ChEBI:] synonym: "C18H31ClN2O2" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCIWBPMHXGLFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14252-80-3 "CAS Registry Number" xref: DrugBank:DB00297 "DrugBank" xref: KEGG DRUG:D01450 "KEGG DRUG" xref: Reaxys:13856665 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:31322 relationship: has_role CHEBI:36333 [Term] id: CHEBI:31772 name: levobupivacaine hydrochloride def: "The monohydrochloride salt of levobupivacaine." [] synonym: "Chirocaine" RELATED BRAND_NAME [ChEBI:] synonym: "(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChEBI:] synonym: "levobupivacaine monohydrochloride" RELATED [ChEBI:] synonym: "(-)-bupivacaine hydrochloride" RELATED [ChEBI:] synonym: "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "levobupivacaine HCl" RELATED [ChemIDplus:] synonym: "(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-butyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [COMe:] synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIEYLFHKZGLBNX-NTISSMGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:27262-48-2 "CAS Registry Number" xref: KEGG DRUG:D01287 "KEGG DRUG" xref: DrugBank:DB01002 "DrugBank" xref: ChEMBL:774700 "ChEMBL COMPOUND" xref: Reaxys:8879953 "Reaxys Registry Number" xref: ChemIDplus:27262-48-2 "CAS Registry Number" is_a: CHEBI:31322 relationship: has_part CHEBI:6149 relationship: has_role CHEBI:36333 [Term] id: CHEBI:32053 name: prilocaine hydrochloride def: "The monohydrochloride salt of prilocaine." [] synonym: "propitocaine hydrochloride" RELATED [KEGG DRUG:] synonym: "Citanest" RELATED BRAND_NAME [KEGG DRUG:] synonym: "alpha-propylamine-2-methyl-propionanilide hydrochloride" RELATED [ChemIDplus:] synonym: "prilocaine HCl" RELATED [ChemIDplus:] synonym: "Xylonest" RELATED BRAND_NAME [ChEBI:] synonym: "N-{1-[(2-methylphenyl)amino]-1-oxopropan-2-yl}propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "propitocaine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(propylamino)-o-propionotoluidide hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(propylamino)-o-propionotoluidide monohydrochloride" RELATED [ChemIDplus:] synonym: "C13H21ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJPJNTKRKALCPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20031290 "PubMed citation" xref: CiteXplore:5726750 "PubMed citation" xref: CiteXplore:21668284 "PubMed citation" xref: CiteXplore:17583875 "PubMed citation" xref: CiteXplore:5219010 "PubMed citation" xref: ChemIDplus:1786-81-8 "CAS Registry Number" xref: CiteXplore:21369439 "PubMed citation" xref: CiteXplore:18331309 "PubMed citation" xref: Patent:US2009036539 "Patent" xref: CiteXplore:20835569 "PubMed citation" xref: ChEMBL:774537 "ChEMBL COMPOUND" xref: Reaxys:6541935 "Reaxys Registry Number" xref: KEGG DRUG:D01243 "KEGG DRUG" xref: KEGG DRUG:1786-81-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8404 relationship: has_role CHEBI:36333 [Term] id: CHEBI:31260 name: oxybuprocaine hydrochloride def: "The monohydrochloride salt of oxybuprocaine." [] synonym: "benoxinate HCl" RELATED [ChemIDplus:] synonym: "2-[(4-amino-3-butoxybenzoyl)oxy]-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Conjuncain" RELATED BRAND_NAME [DrugBank:] synonym: "Novesine" RELATED BRAND_NAME [DrugBank:] synonym: "Novesina" RELATED BRAND_NAME [DrugBank:] synonym: "oxybuprocaine HCl" RELATED [ChEBI:] synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cebesine" RELATED BRAND_NAME [DrugBank:] synonym: "benoxinate monohydrochloride" RELATED [ChEBI:] synonym: "Lacrimin" RELATED BRAND_NAME [DrugBank:] synonym: "Novesin" RELATED BRAND_NAME [DrugBank:] synonym: "oxybuprocaine monohydrochloride" RELATED [ChEBI:] synonym: "Benoxil" RELATED BRAND_NAME [DrugBank:] synonym: "C17H29ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRGUDWLMFLCODA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00892 "DrugBank" xref: ChemIDplus:5987-82-6 "CAS Registry Number" xref: Reaxys:3748200 "Reaxys Registry Number" xref: ChEMBL:774605 "ChEMBL COMPOUND" xref: KEGG DRUG:5987-82-6 "CAS Registry Number" xref: KEGG DRUG:D01768 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:309594 relationship: has_role CHEBI:36333 [Term] id: CHEBI:650657 name: ketamine hydrochloride alt_id: CHEBI:6122 alt_id: CHEBI:138629 def: "The hydrochloride salt of ketamine." [] synonym: "(+-)-ketamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:] synonym: "(+-)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChemIDplus:] synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ketaject" RELATED BRAND_NAME [DrugBank:] synonym: "ketamine HCl" RELATED [ChemIDplus:] synonym: "Ketanest" RELATED BRAND_NAME [DrugBank:] synonym: "Ketalar" RELATED BRAND_NAME [DrugBank:] synonym: "CL-369" RELATED [ChEMBL:] synonym: "CN-52372-2" RELATED [ChEMBL:] synonym: "KETAMINE HYDROCHLORIDE" EXACT [ChEMBL:] synonym: "CI-581" RELATED [ChEMBL:] synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMGMSHEPQENPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:1867-66-9 "CAS Registry Number" xref: KEGG DRUG:D00711 "KEGG DRUG" xref: DrugBank:DB01221 "DrugBank" xref: ChemIDplus:1867-66-9 "CAS Registry Number" xref: Reaxys:5318526 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:6121 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:38877 [Term] id: CHEBI:60800 name: esketamine hydrochloride def: "The hydrochloride salt of esketamine." [] synonym: "esketamine HCl" RELATED [ChEBI:] synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-ketamine hydrochloride" RELATED [ChEBI:] synonym: "(1S)-1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone HCl" RELATED [ChEBI:] synonym: "Ketanest S" RELATED BRAND_NAME [ChEBI:] synonym: "(S)-ketamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-ketamine HCl" RELATED [ChEBI:] synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMGMSHEPQENPE-ZOWNYOTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4279015 "Reaxys Registry Number" xref: DrugBank:DB01221 "DrugBank" is_a: CHEBI:650657 relationship: has_part CHEBI:60799 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:35480 [Term] id: CHEBI:60803 name: (S)-ropivacaine hydrochloride (anhydrous) def: "The anhydrous form of (S)-ropivacaine hydrochloride." [] synonym: "L-N-n-propylpipecolic acid-2,6-xylidide hydrochloride" RELATED [ChEBI:] synonym: "(S)-1-propyl-2-piperidylformo-2',6'-xylidide hydrochloride" RELATED [ChEBI:] synonym: "(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ropivacaine HCl" RELATED [ChEBI:] synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ropivacaine HCl" RELATED [ChEBI:] synonym: "(S)-(--)-1-propyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChEBI:] synonym: "L-ropivacaine hydrochloride" RELATED [ChEBI:] synonym: "ropivacaine monohydrochloride" RELATED [ChemIDplus:] synonym: "(S)-ropivacaine monohydrochloride (anhydrous)" RELATED [ChEBI:] synonym: "ropivacaine HCl" RELATED [ChemIDplus:] synonym: "ropivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "C17H27ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDNSIBYYUOEUSV-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:98717-15-8 "CAS Registry Number" xref: ChEMBL:1329711 "ChEMBL COMPOUND" xref: Reaxys:6023239 "Reaxys Registry Number" xref: DrugBank:DB00296 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:36333 relationship: has_part CHEBI:8890 [Term] id: CHEBI:34954 name: (S)-ropivacaine hydrochloride hydrate def: "The monohydrate form of (S)-ropivacaine hydrochloride." [] synonym: "Naropin" RELATED BRAND_NAME [DrugBank:] synonym: "(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride--water(1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-1-propylpiperidine-2-carboxylic acid (2,6-dimethylphenyl)amide hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "(S)-(-)-1-propyl-2',6'-pipecoloxylidine hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "L-ropivacaine hydrochloride monohydrate" RELATED [ChEBI:] synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "ropivacaine hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "(S)-ropivacaine hydrochloride monohydrate" RELATED [ChEBI:] synonym: "L-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinocarboxamide hydrochloride monohydrate" RELATED [ChEBI:] synonym: "ropivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "ropivacaine hydrochloride hydrate" RELATED [ChemIDplus:] synonym: "C17H29ClN2O2" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSHFRHVKMYGBJL-CKUXDGONSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21428705 "PubMed citation" xref: KEGG DRUG:D04048 "KEGG DRUG" xref: ChemIDplus:132112-35-7 "CAS Registry Number" xref: Patent:WO2009044404 "Patent" xref: Reaxys:5421768 "Reaxys Registry Number" xref: CiteXplore:18812844 "PubMed citation" xref: CiteXplore:18754438 "PubMed citation" xref: ChEMBL:775096 "ChEMBL COMPOUND" xref: CiteXplore:19501560 "PubMed citation" xref: CiteXplore:18179827 "PubMed citation" xref: CiteXplore:19128713 "PubMed citation" xref: KEGG DRUG:132112-35-7 "CAS Registry Number" xref: DrugBank:DB00296 "DrugBank" xref: CiteXplore:18374550 "PubMed citation" is_a: CHEBI:35505 relationship: has_role CHEBI:36333 relationship: has_part CHEBI:60803 [Term] id: CHEBI:32091 name: remifentanil hydrochloride def: "The monohydrochloride salt of remifentanil." [] synonym: "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(methoxycarbonyl)-1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ultiva" RELATED BRAND_NAME [KEGG DRUG:] synonym: "remifentanil HCl" RELATED [ChemIDplus:] synonym: "C20H29ClN2O5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBMIPUMYUHANP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01177 "KEGG DRUG" xref: KEGG DRUG:132539-07-2 "CAS Registry Number" xref: ChemIDplus:132539-07-2 "CAS Registry Number" xref: ChEMBL:775071 "ChEMBL COMPOUND" xref: DrugBank:DB00899 "DrugBank" xref: Reaxys:8660300 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8802 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35717 [Term] id: CHEBI:60902 name: orphenadrine hydrochloride def: "A hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride." [] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-2-(o-methyl-alpha-phenylbenzyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "mefenamin hydrochloride" RELATED [ChemIDplus:] synonym: "Disipal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQZKYYIKWZOKKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:341-69-5 "CAS Registry Number" xref: KEGG DRUG:D02599 "KEGG DRUG" xref: DrugBank:DB01173 "DrugBank" xref: ChEMBL:774974 "ChEMBL COMPOUND" xref: Reaxys:3745818 "Reaxys Registry Number" xref: NIST Chemistry WebBook:341-69-5 "CAS Registry Number" xref: KEGG DRUG:341-69-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7789 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48876 [Term] id: CHEBI:60937 name: moricizine hydrochloride def: "A hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride." [] synonym: "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10HH-phenothiazin-2-yl}carbamate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-{2-[(ethoxycarbonyl)amino]-10H-phenothiazin-10-yl}-3-oxopropyl)morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "moracizine hydrochloride" RELATED [ChEBI:] synonym: "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochloride" RELATED [ChemIDplus:] synonym: "moricizine HCl" RELATED [ChemIDplus:] synonym: "Ethmozine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "moracizine HCl" RELATED [ChEBI:] synonym: "C22H26ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GAQAKFHSULJNAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02087 "KEGG DRUG" xref: ChemIDplus:29560-58-5 "CAS Registry Number" xref: KEGG DRUG:29560-58-5 "CAS Registry Number" xref: Reaxys:5212239 "Reaxys Registry Number" xref: ChEMBL:774285 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:6997 relationship: has_role CHEBI:38070 [Term] id: CHEBI:6917 name: mexiletine hydrochloride def: "A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride." [] synonym: "Mexitil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "mexiletine HCl" RELATED [ChemIDplus:] synonym: "1-methyl-2-(2,6-xylyloxy)ethylammonium chloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)-2-aminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C11H18ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC([NH3+])COc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFEIBWMZVIVJLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774557 "ChEMBL COMPOUND" xref: KEGG DRUG:5370-01-4 "CAS Registry Number" xref: ChemIDplus:5370-01-4 "CAS Registry Number" xref: Reaxys:4209895 "Reaxys Registry Number" xref: KEGG DRUG:D00639 "KEGG DRUG" xref: DrugBank:DB00379 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:6916 relationship: has_role CHEBI:38070 [Term] id: CHEBI:6899 name: metoclopramide hydrochloride def: "A hydrate that is the monohydrate form of metoclopramide monohydrochloride." [] synonym: "Peraprin" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Gastromax" RELATED BRAND_NAME [DrugBank:] synonym: "Metramid" RELATED BRAND_NAME [DrugBank:] synonym: "Maxolon" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Metoclop" RELATED BRAND_NAME [DrugBank:] synonym: "Plasil" RELATED BRAND_NAME [DrugBank:] synonym: "Duraclamid" RELATED BRAND_NAME [DrugBank:] synonym: "Clopromate" RELATED BRAND_NAME [DrugBank:] synonym: "Reglan" RELATED BRAND_NAME [DrugBank:] synonym: "Paspertin" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Metocobil" RELATED BRAND_NAME [DrugBank:] synonym: "Moriperan" RELATED BRAND_NAME [DrugBank:] synonym: "metoclopramide hydrochloride monohydrate" RELATED [KEGG DRUG:] synonym: "Parmid" RELATED BRAND_NAME [DrugBank:] synonym: "Metamide" RELATED BRAND_NAME [DrugBank:] synonym: "Emperal" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrotablinen" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrosil" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrese" RELATED BRAND_NAME [DrugBank:] synonym: "Pramiel" RELATED BRAND_NAME [DrugBank:] synonym: "Cerucal" RELATED BRAND_NAME [DrugBank:] synonym: "Mygdalon" RELATED BRAND_NAME [DrugBank:] synonym: "Meclopran" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrobid" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrotem" RELATED BRAND_NAME [DrugBank:] synonym: "Metoclopramide HCl H2O" RELATED [ChEBI:] synonym: "Metoclol" RELATED BRAND_NAME [DrugBank:] synonym: "Maxeran" RELATED BRAND_NAME [DrugBank:] synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25Cl2N3O3" RELATED FORMULA [ChEBI:] synonym: "O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJBLQGHJOCAOJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05008 "KEGG DRUG" xref: DrugBank:DB01233 "DrugBank" xref: Reaxys:14033489 "Reaxys Registry Number" xref: KEGG DRUG:54143-57-6 "CAS Registry Number" is_a: CHEBI:35505 is_a: CHEBI:36807 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 relationship: has_part CHEBI:61170 [Term] id: CHEBI:60906 name: metoclopramide dihydrochloride monohydrate def: "A hydrate that is the monohydrate form of metoclopramide dihydrochloride." [] synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium dichloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Primperan" RELATED BRAND_NAME [DrugBank:] synonym: "Emetid" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide dihydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gastronerton" RELATED BRAND_NAME [DrugBank:] synonym: "2-methoxy-4-amino-5-chloro-N-(beta-(diethylamino)ethyl)benzamide dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "C14H26Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRQVJPHZDYMXNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5581-45-3 "CAS Registry Number" xref: KEGG DRUG:D02213 "KEGG DRUG" xref: DrugBank:DB01233 "DrugBank" xref: KEGG DRUG:5581-45-3 "CAS Registry Number" xref: Reaxys:6672858 "Reaxys Registry Number" is_a: CHEBI:36807 is_a: CHEBI:35505 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:55324 relationship: has_part CHEBI:6899 relationship: has_part CHEBI:61172 [Term] id: CHEBI:61193 name: buclizine dihydrochloride def: "A hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride." [] synonym: "BUCLADIN-S" RELATED BRAND_NAME [ChEBI:] synonym: "1-(p-chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "buclizine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "buclizine 2HCl" RELATED [ChEBI:] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride" RELATED [IUPAC:] synonym: "C28H35Cl3N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDBHDSZKNVDKNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00354 "DrugBank" xref: KEGG DRUG:D02089 "KEGG DRUG" xref: KEGG DRUG:129-74-8 "CAS Registry Number" xref: Reaxys:3810500 "Reaxys Registry Number" xref: ChemIDplus:129-74-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:61192 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:50919 [Term] id: CHEBI:61208 name: anileridine dihydrochloride def: "A hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride." [] synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine dihydrochloride" RELATED [ChemIDplus:] synonym: "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:] synonym: "anileridine hydrochloride" RELATED [ChemIDplus:] synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:] synonym: "anileridine HCl" RELATED [ChemIDplus:] synonym: "N-beta-(p-aminophenyl)ethylnormeperidine dihydrochloride" RELATED [ChemIDplus:] synonym: "Leritine" RELATED BRAND_NAME [ChemIDplus:] synonym: "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium dichloride" RELATED [IUPAC:] synonym: "anileridine 2HCl" RELATED [ChEBI:] synonym: "C22H30Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2.2ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;;/h3-11H,2,12-17,23H2,1H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYTHLJLPPSSDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02089 "KEGG DRUG" xref: KEGG DRUG:129-74-8 "CAS Registry Number" xref: DrugBank:DB00913 "DrugBank" xref: Reaxys:3797267 "Reaxys Registry Number" xref: ChemIDplus:129-74-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:61207 relationship: has_role CHEBI:35482 [Term] id: CHEBI:35340 name: methamphetamine hydrochloride def: "A hydrochloride having methamphetamine as the base component." [] synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus:] synonym: "methamphetamine hydrogen chloride" RELATED [ChEBI:] synonym: "d-methaphetamine hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-methamphetamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-(+)-methamphetamine hydrochloride" RELATED [ChEBI:] synonym: "methamphetaminium chloride" RELATED [ChemIDplus:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWXDDNPPQUTEOV-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774903 "ChEMBL COMPOUND" xref: ChemIDplus:51-57-0 "CAS Registry Number" xref: Reaxys:5125268 "Reaxys Registry Number" xref: Beilstein:5125268 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:6809 is_a: CHEBI:36807 [Term] id: CHEBI:62268 name: CH5424802 def: "A hydrochloride having 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile as the basic conponent" [] synonym: "9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H35ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cl.CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYABBVHSRIHYJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21575866 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:62434 [Term] id: CHEBI:38213 name: methapyrilene hydrochloride def: "A hydrochloride that is the monohydrochloride salt of methapyrilene." [] synonym: "Thenylpyramine hydrochloride" RELATED [ChemIDplus:] synonym: "2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride" RELATED [ChemIDplus:] synonym: "Thenylene hydrochloride" RELATED [ChemIDplus:] synonym: "Methoxylene" RELATED [ChemIDplus:] synonym: "methypyrilene hydrochloride" RELATED [ChEBI:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20ClN3S" RELATED FORMULA [ChEBI:] synonym: "C14H19N3S.ClH" RELATED FORMULA [ChemIDplus:] synonym: "Cl.CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BONORRGKLJBGRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:135-23-9 "CAS Registry Number" xref: CiteXplore:6136519 "PubMed citation" xref: ChEMBL:804719 "ChEMBL COMPOUND" xref: DrugBank:DB04819 "DrugBank" xref: CiteXplore:11986676 "PubMed citation" relationship: has_functional_parent CHEBI:6820 is_a: CHEBI:36807 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50903 [Term] id: CHEBI:48391 name: cinacalcet hydrochloride def: "A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride." [] synonym: "CNC-HCl" RELATED [Patent:] synonym: "Sensipar" RELATED [KEGG DRUG:] synonym: "SENSIPAR(TM)" RELATED BRAND_NAME [Patent:] synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Mimpara" RELATED [ChEBI:] synonym: "C22H23ClF3N" RELATED FORMULA [ChEBI:] synonym: "C22H22F3N.HCl" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QANQWUQOEJZMLL-PKLMIRHRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:364782-34-3 "CAS Registry Number" xref: Patent:US2007060645 "Patent" xref: CiteXplore:17652181 "PubMed citation" xref: Patent:US2010298606 "Patent" xref: Reaxys:10219584 "Reaxys Registry Number" xref: CiteXplore:16200170 "PubMed citation" xref: ChEMBL:774727 "ChEMBL COMPOUND" xref: ChemIDplus:364782-34-3 "CAS Registry Number" xref: Patent:WO2010094674 "Patent" xref: Beilstein:10219584 "Beilstein Registry Number" xref: CiteXplore:20555319 "PubMed citation" xref: CiteXplore:16680561 "PubMed citation" xref: KEGG DRUG:D03505 "KEGG DRUG" relationship: has_functional_parent CHEBI:48390 is_a: CHEBI:36807 relationship: has_role CHEBI:48525 relationship: has_role CHEBI:50183 [Term] id: CHEBI:63112 name: fingolimod hydrochloride def: "The hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod)." [] synonym: "2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride" RELATED [ChEBI:] synonym: "2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride" RELATED [ChemIDplus:] synonym: "Fingolimod HCl" RELATED [ChemIDplus:] synonym: "FTY720" RELATED [ChemIDplus:] synonym: "FTY-720" RELATED [ChemIDplus:] synonym: "Gilenya" RELATED BRAND_NAME [ChemIDplus:] synonym: "C19H34ClNO2" RELATED FORMULA [ChEBI:] synonym: "Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWZTYAVBMYWFGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:162359-56-0 "CAS Registry Number" xref: CiteXplore:21280229 "PubMed citation" xref: CiteXplore:21456524 "PubMed citation" xref: CiteXplore:21719706 "PubMed citation" xref: CiteXplore:21652609 "PubMed citation" xref: CiteXplore:21955849 "PubMed citation" xref: CiteXplore:21514226 "PubMed citation" xref: Reaxys:7837310 "Reaxys Registry Number" xref: CiteXplore:21628899 "PubMed citation" xref: CiteXplore:21130737 "PubMed citation" xref: CiteXplore:21845450 "PubMed citation" xref: CiteXplore:21459808 "PubMed citation" xref: KEGG DRUG:D04187 "KEGG DRUG" xref: CiteXplore:21838759 "PubMed citation" xref: CiteXplore:21906625 "PubMed citation" xref: CiteXplore:21045200 "PubMed citation" xref: ChEMBL:643306 "ChEMBL COMPOUND" xref: CiteXplore:21394595 "PubMed citation" xref: CiteXplore:21045201 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:63114 relationship: has_part CHEBI:63113 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:50266 [Term] id: CHEBI:9207 name: sotalol hydrochloride def: "A hydrochloride salt that is the monohydrochloride of sotalol. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias." [] synonym: "N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Isopropylamino-1-hydroxyaethyl)methanesulfonailid hydrochlorid" RELATED [ChemIDplus:] synonym: "N-isopropyl-beta-(4-methanesulfonamidophenyl)ethanolamine hydrochloride" RELATED [ChemIDplus:] synonym: "sotalol monohydrochloride" RELATED [ChEBI:] synonym: "4'-(1-hydroxy-2-(isopropylamino)ethyl)methanesulfonanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "Betapace AF" RELATED BRAND_NAME [DrugBank:] synonym: "N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium chloride" RELATED [IUPAC:] synonym: "isopropylaminohydroxyethylmethanesulfonanilide hydrochloride" RELATED [ChemIDplus:] synonym: "sotalol HCl" RELATED [ChemIDplus:] synonym: "Betapace" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C12H21ClN2O3S" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIDRYROWYFWGSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00489 "DrugBank" xref: KEGG COMPOUND:959-24-0 "CAS Registry Number" xref: ChEMBL:646564 "ChEMBL COMPOUND" xref: KEGG DRUG:D01026 "KEGG DRUG" xref: Reaxys:4279514 "Reaxys Registry Number" xref: KEGG COMPOUND:C08229 "KEGG COMPOUND" xref: ChemIDplus:959-24-0 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_part CHEBI:63647 [Term] id: CHEBI:8466 name: propafenone hydrochloride def: "A hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias." [] synonym: "1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Arythmol" RELATED BRAND_NAME [ChEBI:] synonym: "propafenone HCl" RELATED [ChemIDplus:] synonym: "Rythmol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Propafenon hydrochlorid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium chloride" RELATED [IUPAC:] synonym: "C21H28ClNO3" RELATED FORMULA [ChEBI:] synonym: "C21H27NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWIHRGFIPXWGEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00640 "KEGG DRUG" xref: ChEMBL:775014 "ChEMBL COMPOUND" xref: Reaxys:4343069 "Reaxys Registry Number" xref: DrugBank:DB01182 "DrugBank" xref: KEGG DRUG:34183-22-7 "CAS Registry Number" xref: ChemIDplus:34183-22-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:63650 relationship: has_role CHEBI:38070 [Term] id: CHEBI:7008 name: moxifloxacin hydrochloride def: "A hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride." [] synonym: "Moxifloxacin HCl" RELATED [DrugBank:] synonym: "(4aS-cis)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolol(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride" RELATED [ChemIDplus:] synonym: "1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Vigamox" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C21H25ClFN3O4" RELATED FORMULA [ChEBI:] synonym: "C21H24FN3O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDIIJJHBXUESQI-DFIJPDEKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8377447 "Reaxys Registry Number" xref: DrugBank:DB00218 "DrugBank" xref: Patent:US2010152229 "Patent" xref: KEGG COMPOUND:C08054 "KEGG COMPOUND" xref: CiteXplore:20158483 "PubMed citation" xref: Patent:US2011212990 "Patent" xref: ChemIDplus:186826-86-8 "CAS Registry Number" xref: CiteXplore:22015966 "PubMed citation" xref: CiteXplore:21746982 "PubMed citation" xref: CiteXplore:22219661 "PubMed citation" xref: Patent:WO2011121596 "Patent" xref: ChEMBL:774686 "ChEMBL COMPOUND" xref: KEGG COMPOUND:186826-86-8 "CAS Registry Number" xref: KEGG DRUG:D00874 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:63699 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59046 name: N(6)-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexylammonium chloride def: "An organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride." [] synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Buto-NH3(+)Cl(-)" RELATED [ChEBI:] synonym: "C25H37ClN4O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36N4O3.ClH/c1-2-3-18-25(32,23(30)27-20-13-5-4-12-19-26)24(31)29(22-16-10-7-11-17-22)28-21-14-8-6-9-15-21;/h6-11,14-17,28,32H,2-5,12-13,18-20,26H2,1H3,(H,27,30);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHLSZVLBASHHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:35363 is_a: CHEBI:35779 is_a: CHEBI:46850 is_a: CHEBI:36807 [Term] id: CHEBI:63935 name: cyclazosin hydrochloride def: "A hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride." [] synonym: "[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](2-furyl)methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28ClN5O4" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKDIDWRQDBIQBS-MCJVGQIASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10227786 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:63936 relationship: has_part CHEBI:63937 [Term] id: CHEBI:63964 name: N(6)-acetimidoyl-L-lysine dihydrochloride def: "A hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase." [] synonym: "L-N(6)-(1-iminoethyl)lysine dihydrochloride" RELATED [ChEBI:] synonym: "N(6)-acetimidoyllysine dihydrochloride" RELATED [ChEBI:] synonym: "(1-{[(5S)-5-ammonio-5-carboxypentyl]amino}ethylidene)ammonium dichloride" RELATED [IUPAC:] synonym: "N(6)-acetimidoyl-L-lysine hydrochloride" RELATED [ChEBI:] synonym: "N(6)-ethanimidoyl-L-lysine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H19Cl2N3O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N3O2.2ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);2*1H/t7-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIBCXRAFAHXMM-KLXURFKVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1222605 "ChEMBL COMPOUND" xref: Reaxys:7083584 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:63968 relationship: has_role CHEBI:61908 [Term] id: CHEBI:64057 name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride def: "A hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types." [] synonym: "BRL 15572 monohydrochloride" RELATED [ChEBI:] synonym: "3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol monohydrochloride" RELATED [ChEBI:] synonym: "3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "BRL 15572 hydrochloride" RELATED [ChEBI:] synonym: "C25H28Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27ClN2O.ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,24-25,29H,14-17,19H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQGJIKWDFWLCHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9024485 "Reaxys Registry Number" xref: ChEMBL:630841 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:50266 relationship: has_part CHEBI:64059 [Term] id: CHEBI:64065 name: CGP 78608 hydrochloride def: "A hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration." [] synonym: "[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-N-[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]-1-phosphonoethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14BrClN3O5P" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13BrN3O5P.ClH/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8;/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZQQZBPMRPDKTB-JEDNCBNOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:35623 relationship: is_conjugate_base_of CHEBI:64066 [Term] id: CHEBI:64067 name: SB 224289 hydrochloride def: "A hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo." [] synonym: "1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidinium] chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H33ClN4O3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32N4O3.ClH/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32;/h4-9,16-18H,10-15,19H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GKGKBZYMDILCOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8248456 "Reaxys Registry Number" xref: CiteXplore:20306273 "PubMed citation" xref: ChEMBL:805862 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:48279 relationship: has_part CHEBI:64071 [Term] id: CHEBI:64078 name: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol hydrochloride def: "A hydrochloride salt obtained by mixing equimolar amounts of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol with hydrochloric acid. Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo." [] synonym: "3-(1'-Adamantyl)-1-aminomethyl-3,4-dihydro-5,6-dihydroxy-1H-2-benzopyran hydrochloride" RELATED [ChemIDplus:] synonym: "A77636 hydrochloride" RELATED [ChEBI:] synonym: "[(1R,3S)-3-(adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium chloride" RELATED [IUPAC:] synonym: "A 77636" RELATED [ChemIDplus:] synonym: "(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "A 77636 hydrochloride" RELATED [ChEBI:] synonym: "A77636" RELATED [ChemIDplus:] synonym: "A-77636" RELATED [ChemIDplus:] synonym: "C20H28ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHPNJVKFAPVOG-QYFJGNGUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805869 "ChEMBL COMPOUND" xref: Reaxys:5859104 "Reaxys Registry Number" xref: ChemIDplus:145307-34-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:51065 relationship: has_part CHEBI:64079 [Term] id: CHEBI:64081 name: RS 39604 hydrochloride def: "A hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies." [] synonym: "N-{2-[4-(3-{4-amino-5-chloro-2-[(3,5-dimethoxybenzyl)oxy]phenyl}-3-oxopropyl)piperidin-1-yl]ethyl}methanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "RS 67506" RELATED [ChemIDplus:] synonym: "RS67506" RELATED [ChemIDplus:] synonym: "1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-(2-methylsulphonylamino)ethyl-4-piperidinyl)-1-propanone hydrochloride" RELATED [ChemIDplus:] synonym: "RS-67506" RELATED [ChemIDplus:] synonym: "C26H37Cl2N3O6S" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36ClN3O6S.ClH/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33;/h12-16,18,29H,4-11,17,28H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSMYZGMJSGUWPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:686857 "ChEMBL COMPOUND" xref: Reaxys:8889150 "Reaxys Registry Number" xref: ChemIDplus:168986-61-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:48279 relationship: has_part CHEBI:64082 [Term] id: CHEBI:64086 name: vanoxerine dihydrochloride def: "A hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration." [] synonym: "GBR 12909 dihydrochloride" RELATED [ChEBI:] synonym: "1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "GBR12909 dihydrochloride" RELATED [ChEBI:] synonym: "1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium dichloride" RELATED [IUPAC:] synonym: "Vanoxerine hydrochloride" RELATED [ChemIDplus:] synonym: "C28H34Cl2F2N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIBSKSYCRFWIRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67469-78-7 "CAS Registry Number" xref: ChEMBL:646658 "ChEMBL COMPOUND" xref: CiteXplore:8884229 "PubMed citation" xref: CiteXplore:10939577 "PubMed citation" xref: Reaxys:5696321 "Reaxys Registry Number" xref: CiteXplore:16014753 "PubMed citation" xref: CiteXplore:7700571 "PubMed citation" xref: CiteXplore:10640288 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:51039 relationship: has_part CHEBI:64087 [Term] id: CHEBI:64091 name: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride def: "A hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes)." [] synonym: "GBR 12935 dihydrochloride" RELATED [ChEBI:] synonym: "1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium dichloride" RELATED [IUPAC:] synonym: "1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-9,11-12,14-17,28H,10,13,18-24H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQWRSILGEXNJIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4202896 "Patent" xref: CiteXplore:11230993 "PubMed citation" xref: ChEMBL:854648 "ChEMBL COMPOUND" xref: CiteXplore:9874096 "PubMed citation" xref: CiteXplore:9286626 "PubMed citation" xref: CiteXplore:17141211 "PubMed citation" xref: Reaxys:5689635 "Reaxys Registry Number" xref: CiteXplore:10082215 "PubMed citation" xref: CiteXplore:18216287 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:51039 relationship: has_part CHEBI:64092 [Term] id: CHEBI:64094 name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride def: "A hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist." [] synonym: "WB4101 hydrochloride" RELATED [ChEBI:] synonym: "N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium chloride" RELATED [IUPAC:] synonym: "C19H24ClNO5" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAHMEWANVDFFCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:643970 "ChEMBL COMPOUND" xref: Reaxys:4221569 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:64097 relationship: has_role CHEBI:37890 [Term] id: CHEBI:64099 name: 4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide hydrochloride def: "A hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo." [] synonym: "S 14506 monohydrochloride" RELATED [ChEBI:] synonym: "S 14506" RELATED [ChemIDplus:] synonym: "1-((4-Fluorobenzoylamino)ethyl)-4-(7-methoxy-1-naphthyl)piperazine hydrochloride" RELATED [ChemIDplus:] synonym: "S 14506 hydrochloride" RELATED [ChEBI:] synonym: "S14506 monohydrochloride" RELATED [ChEBI:] synonym: "S-14506" RELATED [ChemIDplus:] synonym: "4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "S14506 hydrochloride" RELATED [ChEBI:] synonym: "C24H27ClFN3O2" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FN3O2.ClH/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19;/h2-10,17H,11-16H2,1H3,(H,26,29);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWLZKPKZVOLFGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7698199 "PubMed citation" xref: Reaxys:8374093 "Reaxys Registry Number" xref: ChemIDplus:135721-98-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35474 relationship: has_part CHEBI:64100 [Term] id: CHEBI:64111 name: GR 127935 hydrochloride def: "A hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration." [] synonym: "4-[2-methoxy-5-({[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}amino)phenyl]-1-methylpiperazin-1-ium chloride" RELATED [IUPAC:] synonym: "GR127935 hydrochloride" RELATED [ChEBI:] synonym: "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32ClN5O3" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H31N5O3.ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRVVUYIJVBLEJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8530522 "Reaxys Registry Number" xref: ChEMBL:805646 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:48279 relationship: has_part CHEBI:64113 [Term] id: CHEBI:64115 name: (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride def: "A hydrochloride obtained by reaction of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin with one equivalent of hydrochloric acid. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively)." [] synonym: "(+)-AJ 76 hydrochloride" RELATED [ChEBI:] synonym: "(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium chloride" RELATED [IUPAC:] synonym: "(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-(+)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride" RELATED [ChEBI:] synonym: "C15H24ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRYNZFMOLYYQB-YECZQDJWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6076657 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:48561 relationship: has_part CHEBI:64118 [Term] id: CHEBI:64139 name: (2R,3S)-EHNA hydrochloride def: "A hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase." [] synonym: "(2R,3S)-EHNA.HCl" RELATED [ChEBI:] synonym: "(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-9-(2-hydroxy-3-nonyl)adenine hydrochloride" RELATED [ChEBI:] synonym: "(2R,3S)-9-(2-hydroxy-3-nonyl)adenine hydrochloride" RELATED [ChEBI:] synonym: "(R,S)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol hydrochloride" RELATED [ChEBI:] synonym: "(2R,3S)-3-(adenin-9-yl)-2-nonanol hydrochloride" RELATED [ChEBI:] synonym: "C14H24ClN5O" RELATED FORMULA [ChEBI:] synonym: "Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVDXNJRUNJMYOZ-DHXVBOOMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4729841 "Reaxys Registry Number" xref: ChEMBL:806089 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:50445 relationship: has_part CHEBI:64140 [Term] id: CHEBI:64158 name: 2-methyl-6-(phenylethynyl)pyridine hydrochloride def: "A hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw." [] synonym: "2-methyl-6-(phenylethynyl)pyridine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-6-(phenylethynyl)pyridinium chloride" RELATED [IUPAC:] synonym: "6-methyl-2-(phenylethynyl)pyridine hydrochloride" RELATED [ChEBI:] synonym: "6-methyl-2-(phenylethynyl)pyridinium chloride" RELATED [ChEBI:] synonym: "MPEP hydrochloride" RELATED [ChEBI:] synonym: "C14H12ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1cccc(n1)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKDHDJBNEKXCBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20347777 "PubMed citation" xref: Reaxys:9652435 "Reaxys Registry Number" xref: ChEMBL:804849 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:63963 relationship: has_role CHEBI:35474 relationship: has_part CHEBI:64160 [Term] id: CHEBI:31262 name: benserazide hydrochloride def: "A hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone." [] synonym: "2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride" RELATED [ChemIDplus:] synonym: "2'-(2,3,4-trihydroxybenzyl)-DL-serinohydrazide monohydrochloride" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium chloride" RELATED [IUPAC:] synonym: "Ro 4-4602/001" RELATED [ChemIDplus:] synonym: "benserazide HCl" RELATED [ChemIDplus:] synonym: "C10H16ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULFCBIUXQQYDEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6494463 "Reaxys Registry Number" xref: ChEMBL:804758 "ChEMBL COMPOUND" xref: KEGG DRUG:D01653 "KEGG DRUG" xref: ChemIDplus:14919-77-8 "CAS Registry Number" xref: KEGG DRUG:14919-77-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:64190 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:59321 relationship: has_role CHEBI:48560 [Term] id: CHEBI:64199 name: carmoxirole hydrochloride def: "A hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo." [] synonym: "1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-phenyl-1,2,3,6-tetrahydropyridinium chloride" RELATED [IUPAC:] synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O2.ClH/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRJUHOBITQUXIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1134451 "ChEMBL COMPOUND" xref: Reaxys:5689787 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50427 relationship: has_part CHEBI:64201 [Term] id: CHEBI:3755 name: clomipramine hydrochloride def: "A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias." [] synonym: "clomipramine HCl" RELATED [ChemIDplus:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroimipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Anafranil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride" RELATED [IUPAC:] synonym: "3-chloroimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "clomipramine monohydrochloride" RELATED [ChEBI:] synonym: "C19H24Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIMWMKZEIBHDTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4168494 "Reaxys Registry Number" xref: DrugBank:DB01242 "DrugBank" xref: KEGG DRUG:D00811 "KEGG DRUG" xref: KEGG DRUG:17321-77-6 "CAS Registry Number" xref: ChemIDplus:17321-77-6 "CAS Registry Number" xref: ChEMBL:774661 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:35469 relationship: has_part CHEBI:64209 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48278 [Term] id: CHEBI:9124 name: sertraline hydrochloride def: "A hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder." [] synonym: "(+)-cis-(1S,4S)-1-methylamino-4-(3,4-dichlorophenyl)tetralin hydrochloride" RELATED [ChEBI:] synonym: "(+)-sertraline hydrochloride" RELATED [ChEBI:] synonym: "Lustral" RELATED BRAND_NAME [ChEBI:] synonym: "Zoloft" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride" RELATED [IUPAC:] synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sertraline HCl" RELATED [ChemIDplus:] synonym: "(1S-cis)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride" RELATED [ChEBI:] synonym: "C17H18Cl3N" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLFQGGGGFNSJKA-XHXSRVRCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5783715 "Reaxys Registry Number" xref: CiteXplore:20953053 "PubMed citation" xref: CiteXplore:19370626 "PubMed citation" xref: DrugBank:DB01104 "DrugBank" xref: CiteXplore:20383937 "PubMed citation" xref: CiteXplore:8342482 "PubMed citation" xref: HMDB:HMDB05010 "HMDB" xref: CiteXplore:14596660 "PubMed citation" xref: CiteXplore:20393946 "PubMed citation" xref: CiteXplore:12387695 "PubMed citation" xref: CiteXplore:18980823 "PubMed citation" xref: CiteXplore:21070110 "PubMed citation" xref: CiteXplore:8675965 "PubMed citation" xref: CiteXplore:21456103 "PubMed citation" xref: CiteXplore:12772794 "PubMed citation" xref: CiteXplore:12452737 "PubMed citation" xref: CiteXplore:21823671 "PubMed citation" xref: CiteXplore:10184609 "PubMed citation" xref: CiteXplore:12701343 "PubMed citation" xref: CiteXplore:19026250 "PubMed citation" xref: KEGG DRUG:79559-97-0 "CAS Registry Number" xref: ChemIDplus:79559-97-0 "CAS Registry Number" xref: Patent:US2008161412 "Patent" xref: CiteXplore:12093324 "PubMed citation" xref: CiteXplore:19584964 "PubMed citation" xref: CiteXplore:19502000 "PubMed citation" xref: CiteXplore:20457874 "PubMed citation" xref: CiteXplore:17661734 "PubMed citation" xref: KEGG DRUG:D00825 "KEGG DRUG" xref: Wikipedia:Sertraline "Wikipedia" xref: ChEMBL:649372 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35469 relationship: has_part CHEBI:64214 [Term] id: CHEBI:64323 name: memantine hydrochloride def: "A hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels." [] synonym: "memantine.HCl" RELATED [ChEBI:] synonym: "Namenda" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Memantine HCl" RELATED [ChemIDplus:] synonym: "1-Amino-3,5-dimethyladamantane hydrochloride" RELATED [ChemIDplus:] synonym: "3,5-dimethyladamantan-1-aminium chloride" RELATED [IUPAC:] synonym: "3,5-dimethyladamantan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethyltricyclo(3.3.1.1(3,7))decan-1-amine hydrochloride" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-1-adamantanamine hydrochloride" RELATED [ChemIDplus:] synonym: "C12H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDDHMLJTFXJGPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20703320 "PubMed citation" xref: ChEMBL:645974 "ChEMBL COMPOUND" xref: DrugBank:DB01043 "DrugBank" xref: Reaxys:6573843 "Reaxys Registry Number" xref: CiteXplore:21875407 "PubMed citation" xref: CiteXplore:21792308 "PubMed citation" xref: CiteXplore:20013176 "PubMed citation" xref: Patent:US2011282100 "Patent" xref: KEGG DRUG:D04905 "KEGG DRUG" xref: KEGG DRUG:41100-52-1 "CAS Registry Number" xref: CiteXplore:21213317 "PubMed citation" xref: CiteXplore:21268245 "PubMed citation" xref: CiteXplore:22214393 "PubMed citation" xref: Patent:WO2011125062 "Patent" xref: CiteXplore:21893967 "PubMed citation" xref: CiteXplore:21220675 "PubMed citation" xref: ChemIDplus:41100-52-1 "CAS Registry Number" xref: CiteXplore:20926740 "PubMed citation" xref: CiteXplore:19196860 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:60797 relationship: has_part CHEBI:64325 [Term] id: CHEBI:64700 name: trimethylamine hydrochloride def: "A hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride." [] synonym: "(CH3)3N.HCl" RELATED [ChEBI:] synonym: "Trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "N,N-dimethylmethanaminium chloride" RELATED [IUPAC:] synonym: "N,N-dimethylmethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylamine monohydrochloride" RELATED [ChemIDplus:] synonym: "Me3N.HCl" RELATED [ChEBI:] synonym: "C3H10ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZYJELPVAFJOGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:593-81-7 "CAS Registry Number" xref: ChEMBL:586806 "ChEMBL COMPOUND" xref: SUBMITTER:3905063 "Beilstein Registry Number" xref: NIST Chemistry WebBook:593-81-7 "CAS Registry Number" xref: Reaxys:3905063 "Reaxys Registry Number" xref: CiteXplore:21359302 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:58389 [Term] id: CHEBI:64701 name: cadaverine dihydrochloride def: "A hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride." [] synonym: "cadaverine hydrochloride" RELATED [SUBMITTER:] synonym: "cadaverinium dichloride" RELATED [ChEBI:] synonym: "1,5-diaminopentane dihydrochloride" RELATED [ChEBI:] synonym: "N,N'-pentane-1,5-diyldiammonium dichloride" RELATED [ChemIDplus:] synonym: "pentane-1,5-diaminium dichloride" RELATED [IUPAC:] synonym: "N,N'-dimethyltrimethylenediammonium dichloride" RELATED [ChemIDplus:] synonym: "pentane-1,5-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H16Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.NCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2.2ClH/c6-4-2-1-3-5-7;;/h1-7H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGNLEIGUMSBZQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB02322 "HMDB" xref: CiteXplore:16823213 "PubMed citation" xref: Reaxys:3611329 "Reaxys Registry Number" xref: ChemIDplus:1476-39-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:58384 [Term] id: CHEBI:28786 name: paraquat dichloride alt_id: CHEBI:25856 alt_id: CHEBI:6861 def: "An organic chloride salt that has formula C12H14N2.2Cl." [] synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus:] synonym: "Methyl viologen dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI:] synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [KEGG COMPOUND:] synonym: "Methyl viologen" RELATED [KEGG COMPOUND:] synonym: "Paraquat dichloride" EXACT [KEGG COMPOUND:] synonym: "C12H14N2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1910-42-5 "CAS Registry Number" xref: ChEMBL:596901 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C00225 "KEGG COMPOUND" relationship: has_role CHEBI:24527 relationship: has_part CHEBI:34905 is_a: CHEBI:36094 relationship: has_role CHEBI:26088 [Term] id: CHEBI:38696 name: anthocyanidin chloride synonym: "anthocyanidin chlorides" RELATED [ChEBI:] is_a: CHEBI:38695 is_a: CHEBI:36094 [Term] id: CHEBI:37648 name: luteolinidin chloride def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMAGHFOHXGFQRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3922944 "Beilstein Registry Number" xref: ChemIDplus:1154-78-5 "CAS Registry Number" relationship: has_part CHEBI:6584 is_a: CHEBI:38696 [Term] id: CHEBI:28510 name: pelargonidin chloride alt_id: CHEBI:7950 def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Pelargonidin chloride" EXACT [KEGG COMPOUND:] synonym: "Pelargonidol chloride" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin" RELATED [KEGG COMPOUND:] synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [KEGG COMPOUND:] synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [KEGG COMPOUND:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:698263 "ChEMBL COMPOUND" xref: ChemIDplus:134-04-3 "CAS Registry Number" xref: Beilstein:3922945 "Beilstein Registry Number" xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" xref: KEGG COMPOUND:134-04-3 "CAS Registry Number" relationship: has_part CHEBI:25863 is_a: CHEBI:38696 [Term] id: CHEBI:38698 name: anthocyanin chlorides is_a: CHEBI:38697 relationship: has_functional_parent CHEBI:38696 [Term] id: CHEBI:37664 name: cyanidin 3-O-beta-D-galactoside chloride def: "An anthocyanin chloride that has formula C21H21ClO11." [] synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21ClO11" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMNONATNXDQJF-QSLGVYCOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:698452 "ChEMBL COMPOUND" xref: ChemIDplus:27661-36-5 "CAS Registry Number" relationship: has_part CHEBI:27475 is_a: CHEBI:38698 [Term] id: CHEBI:36122 name: pelargonidin 3-O-beta-D-glucoside chloride def: "An anthocyanin chloride that has formula C21H21ClO10." [] synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21ClO10" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAHGSEFWVUVGGL-UBNZBFALSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18466-51-8 "CAS Registry Number" xref: Beilstein:3901091 "Beilstein Registry Number" relationship: has_part CHEBI:31967 is_a: CHEBI:38698 [Term] id: CHEBI:38021 name: cyanin chloride def: "An anthocyanin chloride that has formula C27H31ClO16." [] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H31ClO16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDVZZZBBPRFPDG-DHJOXOLYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2611-67-8 "CAS Registry Number" xref: Beilstein:3893276 "Beilstein Registry Number" relationship: has_part CHEBI:3978 is_a: CHEBI:38698 [Term] id: CHEBI:16726 name: cyanidin 3-O-rutinoside chloride alt_id: CHEBI:23431 alt_id: CHEBI:14039 alt_id: CHEBI:3976 def: "An anthocyanin chloride that has formula C27H31ClO15." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Keracyanin" RELATED [KEGG COMPOUND:] synonym: "Prunicyanin" RELATED [ChemIDplus:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG COMPOUND:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus:] synonym: "Sambucin" RELATED [ChemIDplus:] synonym: "Antirrhinin" RELATED [ChemIDplus:] synonym: "C27H31ClO15" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZHXBNWNZIHIX-XYGAWYNKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18719-76-1 "CAS Registry Number" xref: ChEMBL:698493 "ChEMBL COMPOUND" xref: ChemIDplus:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C04491 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:38698 relationship: has_part CHEBI:28064 is_a: CHEBI:26587 [Term] id: CHEBI:38701 name: delphinidin chloride is_a: CHEBI:38696 relationship: has_part CHEBI:28436 [Term] id: CHEBI:6872 name: methylene blue def: "An organic chloride salt that has formula C16H18N3S.Cl." [] synonym: "Methylene blue" EXACT [KEGG COMPOUND:] synonym: "methylthioninium chloride" RELATED INN [ChemIDplus:] synonym: "Basic Blue 9" RELATED [ChemIDplus:] synonym: "cloruro de metiltioninio" RELATED INN [ChemIDplus:] synonym: "Methylenblau" RELATED [ChemIDplus:] synonym: "azul de metileno" RELATED [ChEBI:] synonym: "methylthioninii chloridum" RELATED INN [ChemIDplus:] synonym: "chlorure de methylthioninium" RELATED INN [ChemIDplus:] synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus:] synonym: "bleu de methylene" RELATED [ChemIDplus:] synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:61-73-4 "CAS Registry Number" xref: Wikipedia:Methylene_blue "Wikipedia" xref: ChEMBL:531806 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00220 "KEGG COMPOUND" xref: ChemIDplus:61-73-4 "CAS Registry Number" xref: Beilstein:3599847 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:38623 relationship: has_part CHEBI:43830 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:51217 [Term] id: CHEBI:9505 name: nitro blue tetrazolium dichloride def: "An organic chloride salt having nitro blue tetrazolium(2+) as the counterion." [] synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride" RELATED [ChemIDplus:] synonym: "NBT" RELATED [ChemIDplus:] synonym: "p-nitro blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "Nitro blue tetrazolium" RELATED [KEGG COMPOUND:] synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" RELATED [ChemIDplus:] synonym: "Nitroblue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" RELATED [IUPAC:] synonym: "Nitro Blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "C40H30Cl2N10O6" RELATED FORMULA [ChEBI:] synonym: "C40H30N10O6.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCQIDHPKZJSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:298-83-9 "CAS Registry Number" xref: Beilstein:4115923 "Beilstein Registry Number" xref: ChemIDplus:298-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C13503 "KEGG COMPOUND" xref: ChEMBL:538566 "ChEMBL COMPOUND" is_a: CHEBI:36094 relationship: has_part CHEBI:7586 [Term] id: CHEBI:8355 name: pralidoxime chloride def: "A pyridinium salt that has formula C7H9N2OCl." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Protopam" RELATED BRAND_NAME [DrugBank:] synonym: "Pralidoxine chloride" RELATED [ChemIDplus:] synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:] synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIGSLXSBYYMVKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-15-0 "CAS Registry Number" xref: Beilstein:4359128 "Beilstein Registry Number" xref: KEGG DRUG:D00469 "KEGG DRUG" xref: Patent:US3140289 "Patent" xref: Patent:US3155674 "Patent" xref: ChEMBL:139624 "ChEMBL COMPOUND" xref: Patent:US2816113 "Patent" xref: DrugBank:DB00733 "DrugBank" xref: Wikipedia:Pralidoxime_Chloride "Wikipedia" relationship: has_part CHEBI:8354 relationship: has_role CHEBI:50241 relationship: has_role CHEBI:38323 is_a: CHEBI:38188 is_a: CHEBI:36094 [Term] id: CHEBI:50506 name: phentermine hydrochloride def: "An organic chloride salt that has formula C10H15N.HCl." [] synonym: "2-methyl-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl-t-butylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Adipex-P" RELATED BRAND_NAME [DrugBank:] synonym: "Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride" RELATED [ChemIDplus:] synonym: "1-Phenyl-2-methyl-2-aminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C10H15N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NCAIGTHBQTXTLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00191 "DrugBank" xref: Beilstein:3912379 "Beilstein Registry Number" xref: KEGG DRUG:D05459 "KEGG DRUG" xref: ChemIDplus:1197-21-3 "CAS Registry Number" xref: ChEMBL:774863 "ChEMBL COMPOUND" relationship: has_part CHEBI:8080 is_a: CHEBI:36094 [Term] id: CHEBI:32735 name: guanidinium chloride def: "An organic chloride salt that has formula CH6ClN3." [] synonym: "guanidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "GuCl" RELATED [ChEBI:] synonym: "CH6ClN3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJJJBBJSCAKJQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40356 "Gmelin Registry Number" xref: ChEMBL:774679 "ChEMBL COMPOUND" relationship: has_role CHEBI:50533 relationship: has_part CHEBI:30087 is_a: CHEBI:36094 is_a: CHEBI:64708 [Term] id: CHEBI:33601 name: phenosafranine def: "A phenazine that has formula C18H15ClN4." [] synonym: "3,7-diamino-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenosafranine, chloride" RELATED [ChemIDplus:] synonym: "3,7-Diamino-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "Phenosafranin" RELATED [ChemIDplus:] synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOUHUMACVWVDME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3642082 "Beilstein Registry Number" xref: ChemIDplus:81-93-6 "CAS Registry Number" is_a: CHEBI:36094 is_a: CHEBI:39201 [Term] id: CHEBI:38004 name: 1,1'-diethyl-2,2'-cyanine chloride def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23ClN2." [] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-quinocyanine chloride" RELATED [ChemIDplus:] synonym: "N,N'-diethylpseudoisocyanine chloride" RELATED [ChemIDplus:] synonym: "pseudoisocyanine chloride" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-cyanine chloride" EXACT [ChemIDplus:] synonym: "C23H23ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHQOURYMHSSLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2402-42-8 "CAS Registry Number" xref: Beilstein:3581586 "Beilstein Registry Number" xref: ChEMBL:684904 "ChEMBL COMPOUND" is_a: CHEBI:38003 is_a: CHEBI:36094 [Term] id: CHEBI:21184 name: Janus Green B chloride def: "An organic chloride salt that has formula C30H31ClN6." [] synonym: "3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "Janus Green V" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Janus Green B" RELATED [ChemIDplus:] synonym: "C30H31ClN6" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXACTDWGHQXLGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2869-83-2 "CAS Registry Number" xref: Patent:US2882209 "Patent" xref: Beilstein:9748061 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:51070 [Term] id: CHEBI:48601 name: carnitinamide chloride def: "An organic chloride salt that has formula C7H17N2O2.Cl." [] synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride" RELATED [ChemIDplus:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" RELATED [IUPAC:] synonym: "Bicarnesine" RELATED [ChemIDplus:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4163618 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" xref: ChemIDplus:461-05-2 "CAS Registry Number" relationship: has_part CHEBI:48604 is_a: CHEBI:36094 [Term] id: CHEBI:48602 name: (R)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "L-carnitinamide chloride" RELATED [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5779458 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48603 relationship: has_part CHEBI:17159 [Term] id: CHEBI:48603 name: (S)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "D-carnitinamide chloride" RELATED [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-RGMNGODLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5779459 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48602 relationship: has_part CHEBI:50447 [Term] id: CHEBI:9703 name: tridihexethyl chloride def: "An organic chloride salt that has formula C21H36NO.Cl." [] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride" RELATED [ChemIDplus:] synonym: "C21H36NO.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJGONMZLEDGBRM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4310-35-4 "CAS Registry Number" xref: Beilstein:4067320 "Beilstein Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG DRUG:D00723 "KEGG DRUG" xref: ChEMBL:774722 "ChEMBL COMPOUND" is_a: CHEBI:36094 relationship: has_part CHEBI:9701 [Term] id: CHEBI:52672 name: rhodamine 6G alt_id: CHEBI:49841 alt_id: CHEBI:8829 def: "A rhodamine 6G(1+) that has formula C28H31ClN2O3." [] synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhodamine 6G" EXACT [KEGG COMPOUND:] synonym: "Basic Red 1" RELATED [ChEBI:] synonym: "9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride" RELATED [ChemIDplus:] synonym: "2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride" RELATED [ChemIDplus:] synonym: "R6G" RELATED [ChEBI:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "C28H31N2O3.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFKVYXCRNATCOO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11177 "KEGG COMPOUND" xref: ChemIDplus:989-38-8 "CAS Registry Number" xref: Beilstein:3900071 "Beilstein Registry Number" is_a: CHEBI:52895 is_a: CHEBI:36094 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52652 name: 6-carboxyrhodamine 6G def: "A rhodamine 6G compound having a carboxy substituent in the 6-position." [] synonym: "9-[5-carboxy-2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-CR 6G" RELATED [ChEBI:] synonym: "C29H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWOLRKMFAJUZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:52672 [Term] id: CHEBI:52131 name: mitoTracker Deep Red 633 def: "A Cy5 dye that has formula C34H36Cl2N2." [] synonym: "1-{4-[(chloromethyl)phenyl]methyl}-3,3-dimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{[4-(chloromethyl)phenyl]methyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1,3,3-trimethyl-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H36Cl2N2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36ClN2.ClH/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26;/h6-22H,23-24H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRSFLEQGOMAAPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 [Term] id: CHEBI:52133 name: mitoTracker Green FM def: "An organic chloride salt that has formula C32H24Cl5N3O." [] synonym: "5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-2-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1H-benzimidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-{5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}prop-1-en-1-yl]-3-methyl-1,3-benzoxazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H24Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24Cl4N3O.ClH/c1-37-27-5-2-3-6-30(27)40-32(37)8-4-7-31-38(23-13-9-21(19-33)10-14-23)28-17-25(35)26(36)18-29(28)39(31)24-15-11-22(20-34)12-16-24;/h2-18H,19-20H2,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFTVAQUNDKGWDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 [Term] id: CHEBI:51988 name: tetrabutylammonium chloride def: "A tetrabutylammonium salt that has formula C16H36ClN." [] synonym: "tetra-N-butylammonium chloride" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributyl-1-butanaminium chloride" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H36ClN" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Cl-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHGXDBSUJJNIRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1112-67-0 "CAS Registry Number" xref: ChemIDplus:1112-67-0 "CAS Registry Number" xref: Beilstein:3571227 "Beilstein Registry Number" xref: Gmelin:10839 "Gmelin Registry Number" xref: ChEMBL:718094 "ChEMBL COMPOUND" is_a: CHEBI:51992 is_a: CHEBI:36094 [Term] id: CHEBI:52155 name: mitoTracker Orange def: "An organic chloride salt that has formula C24H24Cl2N2O." [] synonym: "9-[4-(chloromethyl)phenyl]-3,6-bis(dimethylamino)-Xanthylium chloride" RELATED [ChEBI:] synonym: "Chloromethyltetramethylrosamine" RELATED [ChEBI:] synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CMTMRos" RELATED [ChEBI:] synonym: "C24H24Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZTMEYOUQQFBJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:9494 [Term] id: CHEBI:52156 name: mitoTracker Red def: "An organic heteroheptacyclic compound that has formula C32H32Cl2N2O." [] synonym: "CMXRos" RELATED [ChEBI:] synonym: "chloromethyl-X-rosamine" RELATED [ChEBI:] synonym: "MTRed" RELATED [ChEBI:] synonym: "9-[4-(chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H32Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKEOZQLIVHGQLJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 [Term] id: CHEBI:52163 name: nile blue dye def: "An organic chloride salt that has formula C20H20ClN3O." [] synonym: "Cresyl Fast Violet" RELATED [ChemIDplus:] synonym: "Nile Blue chloride" RELATED [ChemIDplus:] synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" RELATED [ChemIDplus:] synonym: "Cresol Fast Violet" RELATED [ChemIDplus:] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20ClN3O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJCPMUIIBDVFDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2381-85-3 "CAS Registry Number" xref: Beilstein:3923952 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52168 [Term] id: CHEBI:52252 name: QSY21 succinimidyl ester def: "An organic chloride salt that has formula C45H39ClN4O7S." [] synonym: "QSY 21" RELATED [ChEBI:] synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTVVRWVOXZSVBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52889 [Term] id: CHEBI:52256 name: QSY7 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O7S." [] synonym: "QSY 7" RELATED [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJDTKYGKHEMFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11392862 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52890 is_a: CHEBI:37929 [Term] id: CHEBI:52259 name: QSY9 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O13S3." [] synonym: "QSY 9" RELATED [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39ClN4O13S3" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAOKYIAFAJVBKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52891 is_a: CHEBI:37929 [Term] id: CHEBI:52281 name: tetramethylrhodamine chloride def: "An organic chloride salt that has formula C24H23ClN2O3." [] synonym: "9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-,chloride" RELATED [ChemIDplus:] synonym: "C24H23ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22N2O3.ClH/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGTODYJZXSJIAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70281-37-7 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52282 [Term] id: CHEBI:52295 name: thionine def: "An organic chloride salt that has formula C12H10ClN3S." [] synonym: "Cyanine" RELATED [ChemIDplus:] synonym: "Thionin" RELATED [ChemIDplus:] synonym: "Katalysin" RELATED [ChemIDplus:] synonym: "Lauth's Violet" RELATED [ChemIDplus:] synonym: "Lauthsches violett" RELATED [ChemIDplus:] synonym: "C12H10ClN3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRHNWWPFJCPAZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3921370 "Beilstein Registry Number" xref: ChemIDplus:581-64-6 "CAS Registry Number" xref: ChEMBL:683941 "ChEMBL COMPOUND" is_a: CHEBI:36094 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:52926 [Term] id: CHEBI:52315 name: rhodamine 110 def: "An organic chloride salt that has formula C20H15ClN2O3." [] synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Rh110" RELATED [ChEBI:] synonym: "C20H15ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYIOYATURDILJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13558-31-1 "CAS Registry Number" xref: Beilstein:4631860 "Beilstein Registry Number" is_a: CHEBI:36094 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52893 [Term] id: CHEBI:52336 name: tetramethylrhodamine thiocyanate def: "An organic chloride salt that has formula C25H22ClN3O3S." [] synonym: "Rhodamine tetramethylisothiocyanate" RELATED [ChemIDplus:] synonym: "TRITC" RELATED [ChemIDplus:] synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGVWCANSWKRBCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4158-89-8 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_functional_parent CHEBI:52315 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52933 [Term] id: CHEBI:8828 name: rhodamine 123 def: "An organic chloride salt that has formula C21H17ClN2O3." [] synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhodamine 123" EXACT [KEGG COMPOUND:] synonym: "rhodamine 110 methyl ester" RELATED [ChEBI:] synonym: "RH 123" RELATED [ChemIDplus:] synonym: "C21H17ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFATKRONKHHQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6030951 "Beilstein Registry Number" xref: ChEMBL:395090 "ChEMBL COMPOUND" xref: ChemIDplus:62669-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C11190 "KEGG COMPOUND" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52894 [Term] id: CHEBI:52334 name: rhodamine B def: "An organic chloride salt that has formula C28H31ClN2O3." [] synonym: "Brilliant Pink B" RELATED [ChemIDplus:] synonym: "Acid Brilliant Pink B" RELATED [ChemIDplus:] synonym: "Basonyl Red 545" RELATED [ChemIDplus:] synonym: "Calcozine Red BX" RELATED [ChemIDplus:] synonym: "Basic Rose Extract" RELATED [ChemIDplus:] synonym: "Basic Rose Red" RELATED [ChemIDplus:] synonym: "Basic Violet 10" RELATED [ChemIDplus:] synonym: "Tetraethylrhodamine" RELATED [ChemIDplus:] synonym: "Symulex Magenta F" RELATED [ChemIDplus:] synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Violet zasadita 10" RELATED [ChemIDplus:] synonym: "Rheonine B" RELATED [ChemIDplus:] synonym: "Edicol Suppa Rose BS" RELATED [ChemIDplus:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYWVYCXTNDRMGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81-88-9 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52896 [Term] id: CHEBI:52358 name: tris(2,2'-bipyridine)ruthenium(II) dichloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units." [] synonym: "Tris(2,2'-bipyridine)ruthenium(II) dichloride" EXACT [ChEBI:] synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJFYGUKHUNLZTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14323-06-9 "CAS Registry Number" is_a: CHEBI:36094 is_a: CHEBI:35733 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:30351 relationship: has_part CHEBI:52931 [Term] id: CHEBI:52359 name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units." [] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H48Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUWJKDRIQIISF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35733 is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52932 [Term] id: CHEBI:52723 name: tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate def: "The dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt." [] synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+) dichloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H28Cl2N6O2Ru" RELATED FORMULA [ChEBI:] synonym: "O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRAOQAUYBAGBEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:36409 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 is_a: CHEBI:35505 [Term] id: CHEBI:53355 name: poly(diallyldimethylammonium chloride) macromolecule def: "A macromolecule composed of repeating N,N-dimethyl-N-propylpropan-1-aminium chloride units." [] synonym: "PDADMA" RELATED [SUBMITTER:] synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChemIDplus:] synonym: "poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "polydiallyldimethylammonium chloride" RELATED [SUBMITTER:] synonym: "PDDA" RELATED [SUBMITTER:] synonym: "PDAC" RELATED [SUBMITTER:] synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:] synonym: "Polydiallydimethylammonium chloride" RELATED [ChemIDplus:] synonym: "(C8H18ClN)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8828429 "Beilstein Registry Number" xref: ChemIDplus:28301-34-0 "CAS Registry Number" xref: Beilstein:10788913 "Beilstein Registry Number" is_a: CHEBI:37997 is_a: CHEBI:35273 is_a: CHEBI:36094 [Term] id: CHEBI:60595 name: poly(diallyldimethylammonium chloride) polymer def: "A homopolymer, composed of poly(diallyldimethylammonium chloride) macromolecules." [] synonym: "polydiallyldimethylammonium chloride" RELATED [ChEBI:] synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:] synonym: "PDAC" RELATED [ChEBI:] synonym: "PDADMA" RELATED [ChEBI:] synonym: "PDADMAC" RELATED [ChEBI:] synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChEBI:] synonym: "PDDA" RELATED [ChEBI:] synonym: "Polydiallydimethylammonium chloride" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53355 [Term] id: CHEBI:53581 name: cetyltrimethylammonium chloride def: "The chloride salt of cetyltrimethylammonium" [] synonym: "Arquad 16-50" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium chloride" RELATED [ChemIDplus:] synonym: "Cetyl trimethyl ammonium chloride" RELATED [ChemIDplus:] synonym: "cetyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "Trimethylhexadecylammonium chloride" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium chloride" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cetrimonium chloride" RELATED [ChemIDplus:] synonym: "hexadecyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "Palmityltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "C19H42ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOWHHFRSBJGXCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-02-7 "CAS Registry Number" xref: Beilstein:3657974 "Beilstein Registry Number" xref: CiteXplore:7526642 "PubMed citation" xref: ChEMBL:1336378 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:36094 relationship: has_part CHEBI:39561 [Term] id: CHEBI:3020 name: benzalkonium chloride def: "A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain." [] synonym: "cloruro de benzalconio" RELATED INN [ChemIDplus:] synonym: "benzalkonium chlorides" RELATED [ChEBI:] synonym: "Alkyl dimethylbenzyl ammonium chloride" RELATED [ChemIDplus:] synonym: "benzalkonii chloridum" RELATED INN [ChemIDplus:] synonym: "chlorure de benzalkonium" RELATED INN [ChemIDplus:] synonym: "Alkyldimethylbenzylammonium chloride" RELATED [ChemIDplus:] synonym: "Alkylbenzyldimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Benzalkonium chloride" EXACT [KEGG COMPOUND:] synonym: "ADBAC" RELATED [ChEBI:] synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" RELATED [ChemIDplus:] synonym: "benzalkonium chloride" RELATED INN [KEGG DRUG:] synonym: "C9H13ClNR" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" RELATED SMILES [ChEBI:] xref: CiteXplore:7526642 "PubMed citation" xref: KEGG DRUG:D00857 "KEGG DRUG" xref: KEGG COMPOUND:C08037 "KEGG COMPOUND" xref: ChemIDplus:8001-54-5 "CAS Registry Number" is_a: CHEBI:35273 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:35195 is_a: CHEBI:36094 [Term] id: CHEBI:2628 name: ambenonium chloride def: "A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens." [] synonym: "ambenonium chloride" RELATED INN [KEGG DRUG:] synonym: "ambenonii chloridum" RELATED INN [ChemIDplus:] synonym: "Ambenonium dichloride" RELATED [ChemIDplus:] synonym: "(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)" RELATED [ChemIDplus:] synonym: "Chlorure d'ambenonium" RELATED INN [ChemIDplus:] synonym: "Cloruro de ambenonio" RELATED INN [ChemIDplus:] synonym: "Ambestigmin chloride" RELATED [ChemIDplus:] synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42Cl4N4O2" RELATED FORMULA [ChEBI:] synonym: "C28H42Cl2N4O2.2Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXUUXWKFVDVHIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01001 "KEGG DRUG" xref: Patent:DE1024517 "Patent" xref: ChEMBL:774492 "ChEMBL COMPOUND" xref: ChemIDplus:115-79-7 "CAS Registry Number" xref: DrugBank:DB01122 "DrugBank" xref: Beilstein:7563564 "Beilstein Registry Number" is_a: CHEBI:35273 is_a: CHEBI:36094 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:35942 [Term] id: CHEBI:383703 name: 3,6-diamino-10-methylacridinium chloride def: "The 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine." [] synonym: "3,6-diamino-10-methylacridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14ClN3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKAJSJJFBSOMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86-40-8 "CAS Registry Number" xref: Reaxys:3579028 "Reaxys Registry Number" xref: ChEMBL:6737429 "PubMed citation" is_a: CHEBI:36094 relationship: has_part CHEBI:60585 [Term] id: CHEBI:60604 name: rhodamine B isothiocyanate def: "A xanthene dye with excitation wavelength of 544 nm and emission wavelength of 576 nm. Exists as an inseparable mixture of 5- and 6-isocyanate isomers." [] synonym: "Rhodamine isothiocyanate" RELATED [ChemIDplus:] synonym: "RITC" RELATED [ChEBI:] xref: ChemIDplus:36877-69-7 "CAS Registry Number" xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 is_a: CHEBI:52221 [Term] id: CHEBI:60608 name: rhodamine B 5-isothiocyanate def: "The 5-isomer of rhodamine B isothiocyanate." [] synonym: "N-[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "RITC" RELATED [ChEBI:] synonym: "rhodamine B isothiocyanate 5-isomer" RELATED [ChEBI:] synonym: "C29H30ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVSWPCCVTYEEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36877-69-7 "CAS Registry Number" xref: Beilstein:10753432 "Beilstein Registry Number" xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:60604 relationship: has_role CHEBI:51217 [Term] id: CHEBI:60609 name: rhodamine B 6-isothiocyanate def: "The 6-isomer of rhodamine B isothiocyanate." [] synonym: "rhodamine B isothiocyanate 6-isomer" RELATED [ChEBI:] synonym: "RITC" RELATED [ChEBI:] synonym: "N-[9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H30N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34/h9-17H,5-8H2,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJBELCJSGWQNV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:60604 relationship: has_role CHEBI:51217 [Term] id: CHEBI:34845 name: metipranolol hydrochloride def: "The hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma." [] synonym: "3-[4-(acetyloxy)-2,3,5-trimethylphenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "Metipranolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "metipranolol HCl" RELATED [ChEBI:] synonym: "C17H27NO4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLWNYSZZZWQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02081 "KEGG DRUG" xref: Reaxys:6673751 "Reaxys Registry Number" xref: KEGG COMPOUND:C13591 "KEGG COMPOUND" xref: KEGG COMPOUND:36592-77-5 "CAS Registry Number" xref: CiteXplore:7916025 "PubMed citation" xref: CiteXplore:2873545 "PubMed citation" xref: ChemIDplus:36592-77-5 "CAS Registry Number" xref: DrugBank:DB01214 "DrugBank" xref: ChEMBL:774898 "ChEMBL COMPOUND" is_a: CHEBI:36094 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 [Term] id: CHEBI:61040 name: phosphorylcholine chloride def: "An organic chloride salt comprising a choline phosphate cation and chloride anion." [] synonym: "choline phosphate chloride" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethyl(2-(phosphonooxy)ethyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "phosphocholine chloride" RELATED [ChEBI:] synonym: "[2-(phosphonooxy)ethyl]trimethylammonium chloride" RELATED [ChEBI:] synonym: "PC-Cl" RELATED [ChEBI:] synonym: "C5H15ClNO4P" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYJNAPOPMIJKJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3743805 "Reaxys Registry Number" xref: ChemIDplus:107-73-3 "CAS Registry Number" xref: CiteXplore:846320 "PubMed citation" xref: CiteXplore:10862788 "PubMed citation" is_a: CHEBI:36094 relationship: has_part CHEBI:18132 relationship: has_part CHEBI:17996 [Term] id: CHEBI:61340 name: 1-hexyl-3-methylimidazolium chloride def: "An organic chloride salt in which the cationic component is 1-hexyl-3-methylimidazolium." [] synonym: "1-hexyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKRASMXHSQKLHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8356525 "Reaxys Registry Number" is_a: CHEBI:36094 relationship: has_part CHEBI:61337 [Term] id: CHEBI:61342 name: 3-methyl-1-octylimidazolium chloride def: "An organic chloride salt in which the cationic component is 3-methyl-1-octylimidazolium." [] synonym: "3-methyl-1-octyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octyl-3-methylimidazolium chloride" RELATED [ChEBI:] synonym: "C12H23ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFBEEDAZHXDHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8361713 "Reaxys Registry Number" xref: ChEMBL:692685 "ChEMBL COMPOUND" is_a: CHEBI:36094 relationship: has_part CHEBI:61341 [Term] id: CHEBI:61348 name: 1-decyl-3-methylimidazolium chloride def: "An organic chloride salt in which the cationic component is 1-decyl-3-methylimidazolium." [] synonym: "[C10mim][Cl]" RELATED [ChEBI:] synonym: "1-decyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTZVLLVRJHAJJF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8365969 "Reaxys Registry Number" is_a: CHEBI:36094 relationship: has_part CHEBI:61347 [Term] id: CHEBI:18290 name: thiamine(1+) diphosphate chloride alt_id: CHEBI:26943 def: "A thiamine phosphate that has formula C12H19ClN4O7P2S." [] synonym: "cocarboxylasum" RELATED INN [ChemIDplus:] synonym: "cocarboxilasa" RELATED INN [ChemIDplus:] synonym: "thiamine diphosphate chloride" RELATED [ChEBI:] synonym: "Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide" RELATED [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] synonym: "Coenzymate" RELATED [KEGG DRUG:] synonym: "cocarboxylase" RELATED INN [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride" RELATED [IUBMB:] synonym: "C12H19ClN4O7P2S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXVCLPJQTZXJLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01225 "KEGG DRUG" xref: Beilstein:3875902 "Beilstein Registry Number" xref: ChemIDplus:154-87-0 "CAS Registry Number" relationship: has_part CHEBI:9532 relationship: has_part CHEBI:63048 is_a: CHEBI:36094 is_a: CHEBI:26945 [Term] id: CHEBI:18338 name: thiamine(1+) monophosphate chloride alt_id: CHEBI:26944 def: "A thiamine phosphate that has formula C12H18ClN4O4PS." [] synonym: "Thiamin dihydrogenphosphatchlorid" RELATED [ChemIDplus:] synonym: "vitamin B1 monophosphate" RELATED [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "monophosphothiaminum" RELATED INN [ChemIDplus:] synonym: "monofosfotiamina" RELATED INN [ChemIDplus:] synonym: "vitamin B1 phosphate" RELATED [ChemIDplus:] synonym: "thiamine monophosphate chloride" RELATED [ChemIDplus:] synonym: "monophosphothiamine" RELATED INN [ChemIDplus:] synonym: "monophosphoric ester of thiamine" RELATED [ChemIDplus:] synonym: "C12H18ClN4O4PS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUGWNSHJDUEHNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1107622 "Gmelin Registry Number" xref: Beilstein:3844977 "Beilstein Registry Number" xref: ChemIDplus:532-40-1 "CAS Registry Number" relationship: has_part CHEBI:9533 is_a: CHEBI:36094 is_a: CHEBI:26945 [Term] id: CHEBI:31185 name: alcuronium chloride alt_id: CHEBI:296356 def: "Chloride salt of alcuronium." [] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride" RELATED [ChemIDplus:] synonym: "Diallylnortoxiferine dichloride" RELATED [ChemIDplus:] synonym: "Alcuronium dichloride" RELATED [ChemIDplus:] synonym: "alcuronii chloridum" RELATED INN [ChemIDplus:] synonym: "alcuronium chloride" RELATED INN [KEGG DRUG:] synonym: "cloruro de alcuronio" RELATED INN [WHO MedNet:] synonym: "chlorure d'alcuronium" RELATED INN [ChemIDplus:] synonym: "Alloferin" RELATED [ChemIDplus:] synonym: "N,N'-Diallylnortoxiferinium dichloride" RELATED [ChemIDplus:] synonym: "C44H50N4O2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C44H50Cl2N4O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYGBGOXCJJJGC-GKLGUMFISA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8184839 "Reaxys Registry Number" xref: KEGG DRUG:D01215 "KEGG DRUG" is_a: CHEBI:23114 relationship: has_part CHEBI:55313 [Term] id: CHEBI:133341 name: choline chloride def: "A quaternary ammonium salt with choline cation and chloride anion." [] synonym: "Choline hydrochloride" RELATED [ChemIDplus:] synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Cloruro de colina" RELATED INN [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Cholini chloridum" RELATED INN [ChemIDplus:] synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "choline chloride" RELATED INN [ChEBI:] synonym: "Cholinium chloride" RELATED [ChemIDplus:] synonym: "Hepacholine" RELATED [ChemIDplus:] synonym: "Chlorure de choline" RELATED INN [ChemIDplus:] synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" RELATED [ChemIDplus:] synonym: "Choline chlorhydrate" RELATED [ChemIDplus:] synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilineurin chloride" RELATED [ChemIDplus:] synonym: "Paresan" RELATED [ChemIDplus:] synonym: "Biocolina" RELATED [ChemIDplus:] synonym: "Biocoline" RELATED [ChemIDplus:] synonym: "Lipotril" RELATED [ChemIDplus:] synonym: "Chloride de choline" RELATED [ChemIDplus:] synonym: "Luridin chloride" RELATED [ChemIDplus:] synonym: "C5H14ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGMZJAMFUVOLNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:67-48-1 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: Wikipedia:Choline_Chloride "Wikipedia" xref: ChemIDplus:67-48-1 "CAS Registry Number" xref: Beilstein:3563126 "Beilstein Registry Number" is_a: CHEBI:23114 relationship: has_part CHEBI:15354 is_a: CHEBI:35273 [Term] id: CHEBI:3085 name: bethanechol chloride def: "The chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention." [] synonym: "(2-hydroxypropyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "trimethyl(2-carbamoyloxypropyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "2-carbamoyloxypropyltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChemIDplus:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:694843 "ChEMBL COMPOUND" xref: DrugBank:DB01019 "DrugBank" xref: Wikipedia:Bethanechol "Wikipedia" xref: Beilstein:3731819 "Beilstein Registry Number" xref: Patent:US1894162 "Patent" xref: Patent:US2322375 "Patent" xref: ChemIDplus:590-63-6 "CAS Registry Number" xref: KEGG DRUG:D01000 "KEGG DRUG" is_a: CHEBI:23003 is_a: CHEBI:35273 relationship: has_part CHEBI:3084 relationship: has_role CHEBI:38325 is_a: CHEBI:23114 [Term] id: CHEBI:59262 name: (R)-bethanechol chloride def: "The (R)-enantiomer of bethanechol chloride." [] synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(R)-(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 relationship: is_enantiomer_of CHEBI:59263 [Term] id: CHEBI:59263 name: (S)-bethanechol chloride def: "The (S)-enantiomer of bethanechol chloride." [] synonym: "(S)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(S)-(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-RGMNGODLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 relationship: is_enantiomer_of CHEBI:59262 [Term] id: CHEBI:4707 name: doxacurium chloride def: "The dichloride salt of doxacurium. It is a mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride, all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, it is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care." [] synonym: "chlorure de doxacurium" RELATED INN [ChemIDplus:] synonym: "cloruro de doxacurio" RELATED INN [ChemIDplus:] synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChemIDplus:] synonym: "doxacurii chloridum" RELATED INN [ChemIDplus:] synonym: "doxacurium chloride" RELATED INN [ChemIDplus:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] xref: DrugBank:DB01334 "DrugBank" xref: Patent:US4701460 "Patent" xref: ChemIDplus:106819-53-8 "CAS Registry Number" xref: Beilstein:9689361 "Beilstein Registry Number" xref: KEGG DRUG:D00760 "KEGG DRUG" xref: Beilstein:9184298 "Beilstein Registry Number" xref: DrugBank:DB01135 "DrugBank" xref: KEGG DRUG:106819-53-8 "CAS Registry Number" is_a: CHEBI:35273 relationship: has_part CHEBI:4706 is_a: CHEBI:23114 relationship: has_part CHEBI:59819 relationship: has_part CHEBI:59821 relationship: has_part CHEBI:59823 relationship: has_role CHEBI:51371 is_a: CHEBI:51307 [Term] id: CHEBI:59819 name: meso-doxacurium chloride def: "The dichloride salt of meso-doxacurium." [] synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-LGIHQUBZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 is_a: CHEBI:51307 [Term] id: CHEBI:59821 name: (1R,2S,1'R,2'S)-doxacurium chloride def: "The dichloride salt of (1R,2S,1'R,2'S)-doxacurium." [] synonym: "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "(1R,2S,1'R,2'S)-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-QLLVEZNJSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 relationship: is_enantiomer_of CHEBI:59823 is_a: CHEBI:51307 [Term] id: CHEBI:59823 name: (1S,2R,1'S,2'R)-doxacurium chloride def: "The dichloride salt of (1S,2R,1'S,2'R)-doxacurium." [] synonym: "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-MSZODMFZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 relationship: is_enantiomer_of CHEBI:59821 is_a: CHEBI:51307 [Term] id: CHEBI:4759 name: edrophonium chloride alt_id: CHEBI:267875 def: "The chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals." [] synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure d'edrophonium" RELATED INN [ChemIDplus:] synonym: "ethyl(m-hydroxyphenyl)dimethylammonium chloride" RELATED [ChemIDplus:] synonym: "edrophonium chloride" RELATED INN [ChemIDplus:] synonym: "cloruro de edrofonio" RELATED INN [ChemIDplus:] synonym: "edrophonii chloridum" RELATED INN [ChemIDplus:] synonym: "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride" RELATED [ChEBI:] synonym: "(3-hydroxyphenyl)dimethylethylammonium chloride" RELATED [ChEBI:] synonym: "3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride" RELATED [ChEBI:] synonym: "EDROPHONIUM CHLORIDE" EXACT [ChEMBL:] synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[N+](C)(C)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXKDSDJJOVIHMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2647924 "Patent" xref: KEGG DRUG:D00994 "KEGG DRUG" xref: Beilstein:3748734 "Beilstein Registry Number" xref: KEGG DRUG:116-38-1 "CAS Registry Number" xref: ChemIDplus:116-38-1 "CAS Registry Number" xref: NIST Chemistry WebBook:116-38-1 "CAS Registry Number" xref: Wikipedia:Edrophonium "Wikipedia" xref: DrugBank:DB01010 "DrugBank" xref: CiteXplore:7488499 "PubMed citation" is_a: CHEBI:35273 is_a: CHEBI:23114 relationship: has_part CHEBI:251408 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:50247 [Term] id: CHEBI:553542 name: ipratropium chloride alt_id: CHEBI:569423 def: "The chloride salt of ipratropium." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30NO3.ClH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;" RELATED InChI [ChEBI:] synonym: "InChIKey=MQIPRYDNKGFOGV-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35273 relationship: has_part CHEBI:5956 is_a: CHEBI:23114 [Term] id: CHEBI:61219 name: succinylcholine chloride (anhydrous) alt_id: CHEBI:9312 def: "A chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications." [] synonym: "bis(succinyldichlorocholine)" RELATED [ChemIDplus:] synonym: "chlorure de succinilcoline" RELATED [ChemIDplus:] synonym: "bis(2-dimethylaminoethyl)succinate bis(methochloride)" RELATED [ChemIDplus:] synonym: "cloruro de suxametonio" RELATED INN [ChemIDplus:] synonym: "2-dimethylaminoethyl succinate dimethochloride" RELATED [ChemIDplus:] synonym: "succinylcholine dichloride (anhydrous)" RELATED [ChEBI:] synonym: "Chlorsuccinylcholin" RELATED [ChemIDplus:] synonym: "suxamethonium dichloride" RELATED [ChemIDplus:] synonym: "succinylcholine dichloride" RELATED [ChEBI:] synonym: "succinyldicholine dichloride" RELATED [ChEBI:] synonym: "anhydrous succinylcholine chloride" RELATED [ChEBI:] synonym: "anhydrous succinylcholine dichloride" RELATED [ChEBI:] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydrous suxamethonium chloride" RELATED [ChEBI:] synonym: "suxamethonium chloride" RELATED INN [KEGG DRUG:] synonym: "anhydrous succinyldicholine dichloride" RELATED [ChEBI:] synonym: "succinyldicholine dichloride (anhydrous)" RELATED [ChEBI:] synonym: "suxamethonii chloridum" RELATED INN [ChemIDplus:] synonym: "(2-hydroxyethyl)trimethylammonium chloride succinate" RELATED [ChemIDplus:] synonym: "suxamethonium chloride (anhydrous)" RELATED [ChEBI:] synonym: "C14H30Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YOEWQQVKRJEPAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:71-27-2 "CAS Registry Number" xref: ChEMBL:201810 "ChEMBL COMPOUND" xref: KEGG DRUG:D00766 "KEGG DRUG" xref: Wikipedia:Succinylcholine "Wikipedia" xref: Reaxys:3922827 "Reaxys Registry Number" xref: DrugBank:DB00202 "DrugBank" is_a: CHEBI:23114 relationship: has_part CHEBI:45652 relationship: has_role CHEBI:51371 [Term] id: CHEBI:61225 name: succinylcholine chloride dihydrate def: "A hydrate that is the dihydrate form of succinylcholine chloride." [] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) chloride--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "suxamethonium chloride dihydrate" RELATED [ChEBI:] synonym: "suxamethonium chloride 2H2O" RELATED [ChEBI:] synonym: "succinyldicholine dichloride dihydrate" RELATED [ChEBI:] synonym: "succinylcholine dichloride dihydrate" RELATED [ChEBI:] synonym: "succinylcholine chloride 2H2O" RELATED [ChEBI:] synonym: "C14H34Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFSBEIRFVXGRPR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 relationship: has_part CHEBI:61219 relationship: has_role CHEBI:51371 [Term] id: CHEBI:15858 name: bromide alt_id: CHEBI:3178 alt_id: CHEBI:49515 alt_id: CHEBI:13918 def: "A monoatomic bromine that has formula Br." [] synonym: "bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Br(-)" RELATED [IUPAC:] synonym: "bromine anion" RELATED [NIST Chemistry WebBook:] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromide" EXACT [UniProt:] synonym: "Bromide" EXACT [KEGG COMPOUND:] synonym: "Br-" RELATED [KEGG COMPOUND:] synonym: "BROMIDE ION" RELATED [PDBeChem:] synonym: "Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24959-67-9 "CAS Registry Number" xref: Beilstein:3587179 "Beilstein Registry Number" xref: Gmelin:14908 "Gmelin Registry Number" xref: ChEMBL:408053 "ChEMBL COMPOUND" xref: ChemIDplus:24959-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C01324 "KEGG COMPOUND" xref: PDBeChem:BR "PDBeChem" is_a: CHEBI:16042 is_a: CHEBI:36896 relationship: is_conjugate_base_of CHEBI:47266 [Term] id: CHEBI:22925 name: bromide salt synonym: "bromides" RELATED [ChEBI:] synonym: "bromide salts" RELATED [ChEBI:] is_a: CHEBI:22928 is_a: CHEBI:33958 relationship: has_part CHEBI:15858 [Term] id: CHEBI:48369 name: organic bromide salt synonym: "organic bromide salts" RELATED [ChEBI:] is_a: CHEBI:22925 is_a: CHEBI:51069 [Term] id: CHEBI:48367 name: hydrobromide def: "Salts formally resulting from the reaction of hydrobromic acid with an organic base." [] synonym: "hydrobromide salt" RELATED [ChEBI:] synonym: "hydrobromide salts" RELATED [ChEBI:] synonym: "hydrobromide" EXACT [ChEBI:] is_a: CHEBI:48369 [Term] id: CHEBI:3724 name: citalopram hydrobromide def: "A hydrobromide that has formula C20H21FN2O.HBr." [] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" RELATED [IUPAC:] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Celexa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C20H21FN2O.HBr" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][N+](C)(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIHMBLDNRMIGDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00822 "KEGG DRUG" xref: Beilstein:5368282 "Beilstein Registry Number" xref: ChEMBL:774732 "ChEMBL COMPOUND" xref: ChemIDplus:59729-32-7 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:35469 relationship: has_part CHEBI:3723 [Term] id: CHEBI:53711 name: hexa-L-lysine monohydrobromide def: "A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide." [] synonym: "hexalysine hydrobromide" RELATED [ChEBI:] synonym: "poly-L-lysine hydrobromide (PLL6)" RELATED [ChEBI:] synonym: "L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysine hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H74N12O7.HBr" RELATED FORMULA [ChEBI:] synonym: "C36H75BrN12O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H74N12O7.BrH/c37-19-7-1-13-25(43)31(49)44-26(14-2-8-20-38)32(50)45-27(15-3-9-21-39)33(51)46-28(16-4-10-22-40)34(52)47-29(17-5-11-23-41)35(53)48-30(36(54)55)18-6-12-24-42;/h25-30H,1-24,37-43H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55);1H/t25-,26-,27-,28-,29-,30-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARHYOLADMXCVQI-FLQHCAAPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:48367 is_a: CHEBI:53224 [Term] id: CHEBI:59158 name: poly(L-lysine) hydrobromide def: "The hydrobromide salt of poly(L-lysine)." [] synonym: "Poly-L-lysine hydrobromide" RELATED [NIST Chemistry WebBook:] synonym: "L-Lysine, homopolymer, hydrobromide" RELATED [ChemIDplus:] synonym: "PLL49" RELATED [ChEBI:] synonym: "(C6H14N2O2)n.(BrH)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25988-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:25988-63-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:48367 relationship: has_functional_parent CHEBI:53412 [Term] id: CHEBI:31455 name: darifenacin hydrobromide def: "The hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence." [] synonym: "(S)-2-{1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide" RELATED [ChemIDplus:] synonym: "darifenacin HBr" RELATED [ChEBI:] synonym: "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Darifenacin hydrobromide" EXACT [KEGG DRUG:] synonym: "C28H31BrN2O2" RELATED FORMULA [ChEBI:] synonym: "Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQAVIASOPREUIT-VQIWEWKSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01699 "KEGG DRUG" xref: DrugBank:DB00496 "DrugBank" xref: Beilstein:10225902 "Beilstein Registry Number" xref: ChEMBL:774886 "ChEMBL COMPOUND" xref: KEGG DRUG:133099-07-7 "CAS Registry Number" xref: ChemIDplus:133099-07-7 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_part CHEBI:391960 relationship: has_role CHEBI:48876 [Term] id: CHEBI:31601 name: fenoterol hydrobromide def: "The hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction." [] synonym: "fenoterol HBr" RELATED [ChEBI:] synonym: "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "fenoterol bromide" RELATED [ChemIDplus:] synonym: "phenoterol hydrobromide" RELATED [ChemIDplus:] synonym: "C17H22BrNO4" RELATED FORMULA [ChEBI:] synonym: "Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGZRQMALQBXAIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01428 "KEGG DRUG" xref: Reaxys:4168199 "Reaxys Registry Number" xref: ChEMBL:649868 "ChEMBL COMPOUND" xref: KEGG DRUG:1944-12-3 "CAS Registry Number" xref: ChemIDplus:1944-12-3 "CAS Registry Number" xref: DrugBank:DB01288 "DrugBank" is_a: CHEBI:48367 relationship: has_part CHEBI:149226 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 [Term] id: CHEBI:61176 name: eletriptan hydrobromide def: "A hydrobromide that has formula C22H27BrN2O2S." [] synonym: "5-[2-(phenylsulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "RELPAX" RELATED BRAND_NAME [ChEBI:] synonym: "(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide" RELATED [ChemIDplus:] synonym: "eletriptan monohydrobromide" RELATED [ChEBI:] synonym: "C22H27BrN2O2S" RELATED FORMULA [ChEBI:] synonym: "Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTINOWOSWSPFLJ-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01973 "KEGG DRUG" xref: DrugBank:DB00216 "DrugBank" xref: ChEMBL:774954 "ChEMBL COMPOUND" xref: KEGG DRUG:177834-92-3 "CAS Registry Number" xref: ChemIDplus:177834-92-3 "CAS Registry Number" xref: Reaxys:8459649 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35475 relationship: has_part CHEBI:61177 [Term] id: CHEBI:61271 name: scopolamine hydrobromide (anhydrous) def: "A hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide." [] synonym: "(-)-hyoscine hydrobromide (anhydrous)" RELATED [ChEBI:] synonym: "scopolammonium bromide" RELATED [ChemIDplus:] synonym: "(-)-scopolamine hydrobromide" RELATED [ChemIDplus:] synonym: "scopolaminium bromide (anhydrous)" RELATED [ChEBI:] synonym: "scopolammonium bromide (anhydrous)" RELATED [ChEBI:] synonym: "(-)-hyoscine hydrobromide" RELATED [ChemIDplus:] synonym: "scopolamine bromide (anhydrous)" RELATED [ChEBI:] synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "scopolamine hydrobromide" RELATED [ChemIDplus:] synonym: "hyoscine bromide" RELATED [ChemIDplus:] synonym: "scopolamine bromide" RELATED [ChemIDplus:] synonym: "hyoscine bromide (anhydrous)" RELATED [ChEBI:] synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-scopolamine bromide" RELATED [ChemIDplus:] synonym: "scopolaminium bromide" RELATED [ChemIDplus:] synonym: "(-)-scopolamine hydrobromide (anhydrous)" RELATED [ChEBI:] synonym: "(-)-scopolamine bromide (anhydrous)" RELATED [ChEBI:] synonym: "C17H22BrNO4" RELATED FORMULA [ChEBI:] synonym: "Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGQALLALWYDJH-MOUKNHLCSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:114-49-8 "CAS Registry Number" xref: ChemIDplus:114-49-8 "CAS Registry Number" xref: DrugBank:DB00747 "DrugBank" xref: Reaxys:4341992 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_part CHEBI:61269 relationship: has_role CHEBI:48876 [Term] id: CHEBI:61272 name: scopolamine hydrobromide trihydrate def: "A hydrate that is the trihydrate form of scopolamine hydrobromide." [] synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hysco" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "scopolamine hydrobromide" RELATED [ChemIDplus:] synonym: "hyoscine hydrobromide trihydrate" RELATED [ChemIDplus:] synonym: "Isopto hyoscine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "scopolammonium bromide trihydrate" RELATED [ChEBI:] synonym: "(-)-scopolamine hydrobromide trihydrate" RELATED [ChemIDplus:] synonym: "scopolaminium bromide trihydrate" RELATED [ChEBI:] synonym: "C17H28BrNO7" RELATED FORMULA [ChEBI:] synonym: "O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LACQPOBCQQPVIT-SEYKEWMNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6533-68-2 "CAS Registry Number" xref: KEGG DRUG:D02071 "KEGG DRUG" xref: DrugBank:DB00747 "DrugBank" xref: ChemIDplus:6533-68-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:61271 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:60807 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:50919 [Term] id: CHEBI:63978 name: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide def: "A hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo." [] synonym: "1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide" RELATED [ChEBI:] synonym: "3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide" RELATED [IUPAC:] synonym: "3-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide" RELATED [IUPAC:] synonym: "SKF 77434 hydrobromide" RELATED [ChEBI:] synonym: "C19H22BrNO2" RELATED FORMULA [ChEBI:] synonym: "Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWQRAXTWDYUBFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8658505 "Reaxys Registry Number" xref: ChEMBL:805878 "ChEMBL COMPOUND" is_a: CHEBI:48367 relationship: has_role CHEBI:51065 relationship: has_part CHEBI:63987 relationship: has_role CHEBI:50266 [Term] id: CHEBI:63996 name: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide def: "A hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine." [] synonym: "6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "SKF 83959 hydrobromide" RELATED [ChEBI:] synonym: "6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide" RELATED [ChEBI:] synonym: "6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide" RELATED [IUPAC:] synonym: "C18H21BrClNO2" RELATED FORMULA [ChEBI:] synonym: "Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHYWNBUFNGHNCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:614511 "ChEMBL COMPOUND" xref: Reaxys:5196089 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:50266 relationship: has_part CHEBI:64000 [Term] id: CHEBI:64002 name: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide def: "A hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys." [] synonym: "SKF 83822 hydrobromide" RELATED [ChEBI:] synonym: "3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide" RELATED [IUPAC:] synonym: "6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide" RELATED [IUPAC:] synonym: "6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide" RELATED [IUPAC:] synonym: "C20H23BrClNO2" RELATED FORMULA [ChEBI:] synonym: "Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClNO2.BrH/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14;/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFWPKYBBXBANLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:646764 "ChEMBL COMPOUND" xref: Reaxys:5198936 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:50266 relationship: has_part CHEBI:64003 [Term] id: CHEBI:64123 name: NAN 190 hydrobromide def: "A hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid." [] synonym: "1-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium bromide" RELATED [IUPAC:] synonym: "Nan 190" RELATED [ChemIDplus:] synonym: "1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine hydrobromide" RELATED [ChemIDplus:] synonym: "NAN190 hydrobromide" RELATED [ChEBI:] synonym: "2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28BrN3O3" RELATED FORMULA [ChEBI:] synonym: "Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O3.BrH/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;/h2-5,8-11H,6-7,12-17H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRUEPFPTQYHQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115338-32-4 "CAS Registry Number" xref: ChEMBL:805692 "ChEMBL COMPOUND" xref: Reaxys:4775818 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:48279 relationship: has_part CHEBI:64132 [Term] id: CHEBI:64151 name: imetit dihydrobromide def: "A hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration." [] synonym: "imetit hydrobromide" RELATED [ChEBI:] synonym: "S-{2-[1H-imidazol-4-yl]ethyl}isothiourea dihydrobromide" RELATED [ChEBI:] synonym: "2-(1H-imidazol-4-yl)ethyl carbamimidothioate dihydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12Br2N4S" RELATED FORMULA [ChEBI:] synonym: "Br.Br.NC(=N)SCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOBOYMKCRRLTRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1014759 "ChEMBL COMPOUND" xref: Reaxys:5833853 "Reaxys Registry Number" xref: Reaxys:32385-58-3 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:64155 relationship: has_role CHEBI:64154 relationship: has_part CHEBI:64157 [Term] id: CHEBI:64165 name: clobenpropit dihydrobromide def: "A hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM." [] synonym: "3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate dihydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "clobenpropit hydrobromide" RELATED [ChEBI:] synonym: "C14H19Br2ClN4S" RELATED FORMULA [ChEBI:] synonym: "Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIJQPEZAVLJZBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:584034 "Reaxys Registry Number" xref: Reaxys:145231-35-2 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:64155 relationship: has_role CHEBI:64176 relationship: has_part CHEBI:64193 [Term] id: CHEBI:4883 name: ethidium bromide def: "An organic bromide salt that has formula C21H20BrN3." [] synonym: "Homidium bromide" RELATED [KEGG COMPOUND:] synonym: "Dromilac" RELATED [ChemIDplus:] synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:] synonym: "EtBr" RELATED [ChEBI:] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:] synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMJGEGLRURXTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147579 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1239-45-8 "CAS Registry Number" xref: Beilstein:3642536 "Beilstein Registry Number" xref: ChemIDplus:1239-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C11161 "KEGG COMPOUND" relationship: has_part CHEBI:42478 relationship: has_role CHEBI:36335 is_a: CHEBI:48369 [Term] id: CHEBI:38005 name: 1,1'-diethyl-2,2'-cyanine bromide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23BrN2." [] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23BrN2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2.BrH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYJHYMECSCDCR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1613-31-6 "CAS Registry Number" xref: Beilstein:4116631 "Beilstein Registry Number" is_a: CHEBI:38003 is_a: CHEBI:48369 [Term] id: CHEBI:15797 name: 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:18962 alt_id: CHEBI:11188 alt_id: CHEBI:568 def: "A pyridinium salt that has formula C14H19N4O.Br." [] synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUWSQVZFXHIGLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04905 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38338 is_a: CHEBI:48369 [Term] id: CHEBI:16986 name: 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:569 alt_id: CHEBI:18963 alt_id: CHEBI:11189 def: "A pyridinium salt that has formula C14H18N3O2.Br." [] synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLLOMHPIZIGHBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04908 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38340 is_a: CHEBI:48369 relationship: has_part CHEBI:57975 [Term] id: CHEBI:46659 name: ipratropium bromide def: "The anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." [] synonym: "Ipratropiumbromid" RELATED [ChemIDplus:] synonym: "ipratropium bromide anhydrous" RELATED [ChemIDplus:] synonym: "N-isopropylnoratropinium bromomethylate" RELATED [ChemIDplus:] synonym: "ipratropium bromide (anhydrous)" RELATED [ChEBI:] synonym: "3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate" RELATED [ChEBI:] synonym: "ipratropium bromide" RELATED INN [ChemIDplus:] synonym: "bromuro de ipratropio" RELATED INN [ChemIDplus:] synonym: "8-isopropylnoratropine methobromide" RELATED [ChemIDplus:] synonym: "(endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide" RELATED [ChEBI:] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromure d'ipratropium" RELATED INN [ChemIDplus:] synonym: "ipratropii bromidum" RELATED INN [ChemIDplus:] synonym: "C20H30BrNO3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10404264 "Beilstein Registry Number" xref: Patent:US3505337 "Patent" xref: DrugBank:DB00332 "DrugBank" xref: ChemIDplus:22254-24-6 "CAS Registry Number" relationship: has_part CHEBI:5956 is_a: CHEBI:48369 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:48876 [Term] id: CHEBI:5957 name: ipratropium bromide hydrate def: "The monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "ipratropium bromide monohydrate" RELATED [ChEBI:] synonym: "ipratropium bromide hydrate" EXACT [ChemIDplus:] synonym: "ipratropium bromide" RELATED [ChemIDplus:] synonym: "C20H30NO3.H2O.Br" RELATED FORMULA [KEGG DRUG:] synonym: "C20H32BrNO4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWHKYJURDBRMN-ZEODDXGYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02212 "KEGG DRUG" xref: ChemIDplus:66985-17-9 "CAS Registry Number" xref: DrugBank:DB00332 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:46659 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:35523 [Term] id: CHEBI:50373 name: homatropine methylbromide def: "An azabicycloalkane that has formula C17H24NO3.Br." [] synonym: "8-Methylhomatropinium bromide" RELATED [ChemIDplus:] synonym: "homatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "Methylhomatropine bromide" RELATED [ChemIDplus:] synonym: "Tropinium methobromide mandelate" RELATED [ChemIDplus:] synonym: "metilbromuro de homatropina" RELATED INN [WHO MedNet:] synonym: "3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate" RELATED [ChemIDplus:] synonym: "3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylhomatropinum bromatum" RELATED [ChemIDplus:] synonym: "Omatropina metilbromuro" RELATED [ChemIDplus:] synonym: "methylbromure d'homatropine" RELATED INN [WHO MedNet:] synonym: "homatropini methylbromidum" RELATED INN [WHO MedNet:] synonym: "C17H24NO3.Br" RELATED FORMULA [KEGG DRUG:] synonym: "[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFVKLQESJNNAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00725 "DrugBank" xref: ChemIDplus:80-49-9 "CAS Registry Number" xref: Beilstein:3923192 "Beilstein Registry Number" xref: KEGG DRUG:D02070 "KEGG DRUG" is_a: CHEBI:48369 is_a: CHEBI:38295 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:49201 [Term] id: CHEBI:9702 name: tridihexethyl bromide def: "An organic bromide salt that has formula C21H36NO.Br." [] synonym: "Tridihexethyl bromide" EXACT [KEGG COMPOUND:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36NO.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXKAZKHSCKBZCB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11761 "KEGG COMPOUND" xref: DrugBank:DB00505 "DrugBank" xref: Beilstein:3804036 "Beilstein Registry Number" is_a: CHEBI:48369 relationship: has_part CHEBI:9701 [Term] id: CHEBI:2739 name: anisotropine methylbromide def: "An azabicycloalkane that has formula C17H32NO2.Br." [] synonym: "Anisotropine methylbromide" EXACT [KEGG COMPOUND:] synonym: "metilbromuro de octatropina" RELATED INN [WHO MedNet:] synonym: "Methyloctatropine bromide" RELATED [KEGG COMPOUND:] synonym: "octatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide" RELATED [ChemIDplus:] synonym: "methylbromure d'octatropine" RELATED INN [WHO MedNet:] synonym: "8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "octatropini methylbromidum" RELATED INN [WHO MedNet:] synonym: "Anisotropine methobromide" RELATED [ChemIDplus:] synonym: "endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide" RELATED [ChEBI:] synonym: "8-Methyltropinium bromide 2-propylpentanoate" RELATED [ChemIDplus:] synonym: "8-Methyltropinium bromide 2-propylvalerate" RELATED [ChemIDplus:] synonym: "C17H32NO2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4059741 "Beilstein Registry Number" xref: DrugBank:DB00517 "DrugBank" xref: ChemIDplus:80-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C06830 "KEGG COMPOUND" xref: KEGG DRUG:D00232 "KEGG DRUG" xref: Patent:US2962499 "Patent" is_a: CHEBI:38295 is_a: CHEBI:48369 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:48876 [Term] id: CHEBI:51993 name: tetrabutylammonium bromide def: "A tetrabutylammonium salt that has formula C16H36BrN." [] synonym: "tetra-N-butylammonium bromide" RELATED [NIST Chemistry WebBook:] synonym: "TBAB" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-tributyl-1-butanaminium bromide" RELATED [NIST Chemistry WebBook:] synonym: "C16H36BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRMUNVKIHCOMHV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1643-19-2 "CAS Registry Number" xref: Beilstein:15077 "Gmelin Registry Number" xref: Beilstein:3570983 "Beilstein Registry Number" xref: ChEMBL:188038 "ChEMBL COMPOUND" is_a: CHEBI:48369 is_a: CHEBI:51992 [Term] id: CHEBI:52077 name: FM 1-43 dye def: "A pyridinium salt that has formula C30H49Br2N3." [] synonym: "4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "FM1-43" RELATED [ChemIDplus:] synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium" RELATED [ChemIDplus:] synonym: "C30H49Br2N3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUVCAGXYLMFEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149838-22-2 "CAS Registry Number" xref: ChEMBL:537319 "ChEMBL COMPOUND" is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_role CHEBI:51217 is_a: CHEBI:32876 is_a: CHEBI:38188 relationship: has_part CHEBI:52850 [Term] id: CHEBI:52078 name: FM 4-64 dye def: "An organic bromide salt that has formula C34H53Br2N3." [] synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrien-1-yl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "FM4-64" RELATED [ChEBI:] synonym: "C34H53Br2N3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H53N3.2BrH/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5;;/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLCOJTKDARPCKE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52856 [Term] id: CHEBI:52260 name: rhod-2 dye def: "An organic bromide salt that has formula C52H59BrN4O19." [] synonym: "Rhod-2 AM" RELATED [ChEBI:] synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H59BrN4O19" RELATED FORMULA [ChEBI:] synonym: "[Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWXWZOWDWYQKBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52892 [Term] id: CHEBI:52273 name: carbocyanin DBTC def: "An organic bromide salt that has formula C30H27BrN2S2." [] synonym: "3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "Stains-all" RELATED [ChemIDplus:] synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H27BrN2S2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBRYMWMMKKRGC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7423-31-6 "CAS Registry Number" is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52919 [Term] id: CHEBI:52780 name: X-rhod-1 def: "A fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle." [] synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H67BrN4O19" RELATED FORMULA [ChEBI:] synonym: "[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFIISQEADXBEO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 relationship: has_parent_hydride CHEBI:52655 relationship: has_part CHEBI:52935 [Term] id: CHEBI:53233 name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide def: "The bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium." [] synonym: "3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide" RELATED [ChEBI:] synonym: "3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "Methylthiazoletetrazolium" RELATED [ChemIDplus:] synonym: "TMCHB" RELATED [ChemIDplus:] synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "MMT Tetrazolium" RELATED [ChemIDplus:] synonym: "MTT" RELATED [ChemIDplus:] synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide" RELATED [IUPAC:] synonym: "Thiazolyl blue" RELATED [ChemIDplus:] synonym: "Thiazolyl Blue Monotetrazolium" RELATED [ChemIDplus:] synonym: "Thiazolyl blue tetrazolium bromide" RELATED [ChemIDplus:] synonym: "C18H16BrN5S" RELATED FORMULA [ChEBI:] synonym: "[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZKSAVLVSZKNRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-93-1 "CAS Registry Number" xref: Beilstein:3825277 "Beilstein Registry Number" xref: CiteXplore:7994925 "PubMed citation" is_a: CHEBI:48369 relationship: has_part CHEBI:53238 [Term] id: CHEBI:9940 name: vecuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents." [] synonym: "vecuronii bromidum" RELATED INN [ChemIDplus:] synonym: "1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate" RELATED [ChemIDplus:] synonym: "bromuro de vecuronio" RELATED INN [ChemIDplus:] synonym: "bromure de vecuronium" RELATED INN [ChemIDplus:] synonym: "vecuronium bromide" RELATED INN [KEGG DRUG:] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C34H57BrN2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPSYABRBFXYIB-PWXDFCLTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:50700-72-6 "CAS Registry Number" xref: DrugBank:DB01339 "DrugBank" xref: KEGG DRUG:D00767 "KEGG DRUG" xref: KEGG DRUG:50700-72-6 "CAS Registry Number" xref: Beilstein:7164568 "Beilstein Registry Number" xref: ChemIDplus:50700-72-6 "CAS Registry Number" xref: ChEMBL:774580 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:48369 relationship: has_part CHEBI:9939 relationship: has_role CHEBI:48878 relationship: has_role CHEBI:51372 relationship: has_functional_parent CHEBI:28859 [Term] id: CHEBI:8885 name: rocuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." [] synonym: "rocuronium bromide" RELATED INN [KEGG DRUG:] synonym: "1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate" RELATED [ChemIDplus:] synonym: "C32H53N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H53BrN2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYTJKRAYGYRUJK-FMCCZJBLSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00728 "DrugBank" xref: ChemIDplus:119302-91-9 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: ChEMBL:774599 "ChEMBL COMPOUND" xref: KEGG DRUG:D00765 "KEGG DRUG" xref: KEGG DRUG:119302-91-9 "CAS Registry Number" xref: Beilstein:7161858 "Beilstein Registry Number" xref: DrugBank:119302-91-9 "CAS Registry Number" is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_part CHEBI:8884 relationship: has_parent_hydride CHEBI:28859 relationship: has_role CHEBI:51372 [Term] id: CHEBI:3567 name: cetyltrimethylammonium bromide alt_id: CHEBI:207931 def: "The bromide salt of cetyltrimethylammonium" [] synonym: "N-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethylhexadecylammonium bromide" RELATED [ChemIDplus:] synonym: "Ctmab" RELATED [ChemIDplus:] synonym: "Palmityltrimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Cetrimide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium bromide" RELATED [ChemIDplus:] synonym: "N-Cetyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N-Hexadecyl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "CTAB" RELATED [ChemIDplus:] synonym: "Cee dee" RELATED [ChemIDplus:] synonym: "Cetab" RELATED [ChemIDplus:] synonym: "Bromure de cetrimonium" RELATED [ChemIDplus:] synonym: "Cetrimonium bromide" RELATED [KEGG COMPOUND:] synonym: "cetrimide" RELATED [ChEBI:] synonym: "n-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Bromat" RELATED [ChemIDplus:] synonym: "Bromuro de cetrimonio" RELATED [ChemIDplus:] synonym: "Cetyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium bromide" RELATED [KEGG COMPOUND:] synonym: "Centimide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethylcetylammonium bromide" RELATED [ChemIDplus:] synonym: "Cetrimonii bromidum" RELATED [ChemIDplus:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChEMBL:] synonym: "Hexadecyl-trimethyl-ammonium; bromide" RELATED [ChEMBL:] synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H42BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZZYPRNAOMGNLH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C11275 "KEGG COMPOUND" xref: Gmelin:156228 "Gmelin Registry Number" xref: Beilstein:3598189 "Beilstein Registry Number" xref: CiteXplore:7526642 "PubMed citation" xref: ChemIDplus:57-09-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:15149689 "PubMed citation" xref: ChEMBL:10669577 "PubMed citation" xref: ChEMBL:17284452 "PubMed citation" xref: ChEMBL:7381846 "PubMed citation" xref: ChEMBL:17145794 "PubMed citation" xref: ChEMBL:12127527 "PubMed citation" xref: ChEMBL:9357523 "PubMed citation" xref: ChEMBL:15916434 "PubMed citation" is_a: CHEBI:35273 relationship: has_part CHEBI:39561 is_a: CHEBI:48369 [Term] id: CHEBI:3744 name: clidinium bromide def: "The bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." [] synonym: "(+-)-3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "bromure de clidinium" RELATED INN [ChemIDplus:] synonym: "1-methyl-3-(benziloyloxy)quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "quinuclidinol methylbromide, benzilate" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "clidinii bromidum" RELATED INN [ChemIDplus:] synonym: "3-(2,2-diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "clidinium bromide" RELATED INN [ChemIDplus:] synonym: "bromuro de clidinio" RELATED INN [ChemIDplus:] synonym: "3-(benziloyloxy)-1-methylquinuclidinium bromide" RELATED [ChemIDplus:] synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26BrNO3" RELATED FORMULA [ChEBI:] synonym: "[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GKEGFOKQMZHVOW-KUTGSRRKSA-M" RELATED InChIKey [ChEBI:] xref: Patent:US2648667 "Patent" xref: KEGG DRUG:3485-62-9 "CAS Registry Number" xref: KEGG DRUG:D00716 "KEGG DRUG" xref: DrugBank:DB00771 "DrugBank" is_a: CHEBI:35273 relationship: has_part CHEBI:3743 is_a: CHEBI:48369 relationship: has_functional_parent CHEBI:39414 relationship: has_functional_parent CHEBI:115239 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:38070 [Term] id: CHEBI:488385 name: alcuronium bromide def: "The bromide salt of alcuronium." [] synonym: "diallylnortoxiferine dibromide" RELATED [ChEBI:] synonym: "N,N'-diallylnortoxiferinium dibromide" RELATED [ChEBI:] synonym: "bromuro de alcuronic" RELATED [ChEBI:] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "alcuronium dibromide" RELATED [ChEBI:] synonym: "bromure d'alcuronium" RELATED [ChEBI:] synonym: "C44H50Br2N4O2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXTUHNWXQLWICJ-GKLGUMFISA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:22925 relationship: has_part CHEBI:55313 [Term] id: CHEBI:55316 name: acetylcholine bromide def: "The bromide salt of acetylcholine." [] synonym: "Pragmoline" RELATED [ChemIDplus:] synonym: "bromoacetylcholine" RELATED [ChEBI:] synonym: "Tonocholin B" RELATED [ChemIDplus:] synonym: "(2-Acetoxyethyl)trimethylammonium bromide" RELATED [ChEBI:] synonym: "N,N,N-Trimethyl-2-acetoxyethylammonium bromide" RELATED [ChemIDplus:] synonym: "2-acetoxyethyltrimethylammonium bromide" RELATED [ChEBI:] synonym: "Trimethyl(2-acetoxyethyl)ammonium bromide" RELATED [ChemIDplus:] synonym: "Acetylcholine bromhydrate" RELATED [ChemIDplus:] synonym: "2-acetoxy-N,N,N-trimethylethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoxyethyl-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Acetylcholine hydrobromide" RELATED [ChemIDplus:] synonym: "(2-hydroxyethyltrimethyl)ammonium bromide acetate" RELATED [ChEBI:] synonym: "C7H16BrNO2" RELATED FORMULA [ChEBI:] synonym: "[Br-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHGKSPCAMLJDC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66-23-9 "CAS Registry Number" xref: Beilstein:3572117 "Beilstein Registry Number" xref: ChEMBL:951548 "ChEMBL COMPOUND" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:35273 relationship: has_part CHEBI:15355 is_a: CHEBI:22925 [Term] id: CHEBI:55317 name: tetramethylammonium bromide def: "The bromide salt of tetramethylammonium." [] synonym: "N,N,N-trimethylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetramethylammonium bromide" EXACT [ChemIDplus:] synonym: "TMAB" RELATED [NIST Chemistry WebBook:] synonym: "C4H12BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDFYFBUWEBINLX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:64-20-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3620955 "Beilstein Registry Number" is_a: CHEBI:22925 is_a: CHEBI:35273 relationship: has_part CHEBI:46020 [Term] id: CHEBI:55318 name: tetrapropylammonium bromide def: "A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen." [] synonym: "N,N,N-tripropyl-1-propanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-tripropyl-1-propanaminium bromide (1:1)" RELATED [ChemIDplus:] synonym: "C12H28BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGQMOFGZRJUORO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3567846 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:1941-30-6 "CAS Registry Number" is_a: CHEBI:22925 is_a: CHEBI:35273 relationship: has_part CHEBI:55319 [Term] id: CHEBI:346954 name: octyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion." [] synonym: "Octalone" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-octanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyloctan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Octyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "C11H26BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCOHAFVJQZPUKF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:10669577 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3628448 "Beilstein Registry Number" xref: ChemIDplus:2083-68-3 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:55321 [Term] id: CHEBI:295756 name: decyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion." [] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "n-Decyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyldecylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-decanaminium bromide" RELATED [ChemIDplus:] synonym: "Trimethyldecylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H30BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLMFYJJFUUUCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915222 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:9357523 "PubMed citation" xref: ChemIDplus:2082-84-0 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:55325 [Term] id: CHEBI:282662 name: dodecyltrimethylammonium bromide def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." [] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "Trimethyldodecylammonium bromide" RELATED [ChemIDplus:] synonym: "Dctab" RELATED [ChemIDplus:] synonym: "Lauryltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethyllaurylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldodecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethyl-1-dodecanaminiuim bromide" RELATED [ChemIDplus:] synonym: "Morpan D" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyldodecan-1-ammonium bromide" RELATED [ChemIDplus:] synonym: "Laurtrimonium bromide" RELATED [ChemIDplus:] synonym: "N-Lauryl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "LTAB" RELATED [ChemIDplus:] synonym: "C15H34BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJWSAJYUBXQQDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1119-94-4 "CAS Registry Number" xref: Beilstein:3597463 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:41378 [Term] id: CHEBI:179557 name: neostigmine bromide alt_id: CHEBI:7515 def: "The bromide salt of neostigmine." [] synonym: "neostigmine bromide" RELATED INN [ChemIDplus:] synonym: "neostigmini bromidum" RELATED INN [ChemIDplus:] synonym: "Proserine bromide" RELATED [ChemIDplus:] synonym: "3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Stigmanol bromide" RELATED [ChemIDplus:] synonym: "Kirkstigmine bromide" RELATED [ChemIDplus:] synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Leostigmine bromide" RELATED [ChemIDplus:] synonym: "Neostigmine methyl bromide" RELATED [ChemIDplus:] synonym: "3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester" RELATED [ChemIDplus:] synonym: "Eustigmin bromide" RELATED [ChemIDplus:] synonym: "Neoserine bromide" RELATED [ChemIDplus:] synonym: "Philostigmin bromide" RELATED [ChemIDplus:] synonym: "Synstigmin bromide" RELATED [ChemIDplus:] synonym: "(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate" RELATED [ChemIDplus:] synonym: "bromure de neostigmine" RELATED INN [ChemIDplus:] synonym: "bromuro de neostigmina" RELATED INN [ChemIDplus:] synonym: "neo-Proserin" RELATED [ChEBI:] synonym: "C12H19N2O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H19BrN2O2" RELATED FORMULA [ChEBI:] synonym: "[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULNWZDBKTWDGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Wikipedia:Neostigmine "Wikipedia" xref: KEGG DRUG:D00995 "KEGG DRUG" xref: Beilstein:3640678 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C08197 "KEGG COMPOUND" xref: ChemIDplus:114-80-7 "CAS Registry Number" is_a: CHEBI:22925 relationship: has_part CHEBI:7514 [Term] id: CHEBI:4391 name: demecarium bromide def: "The methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure." [] synonym: "demecarii bromidum" RELATED INN [ChemIDplus:] synonym: "3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromuro de demecario" RELATED INN [ChemIDplus:] synonym: "decamethylenebis(N-methylcarbamic acid m-dimethylaminophenyl ester) bromomethylate" RELATED [ChemIDplus:] synonym: "decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate)dimethobromide" RELATED [ChemIDplus:] synonym: "(m-hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate)" RELATED [ChemIDplus:] synonym: "bromure de demecarium" RELATED INN [ChemIDplus:] synonym: "N,N'-bis(3-trimethylammoniumphenoxycarbonyl)-N,N'-dimethyldecamethylenediamine dibromide" RELATED [ChemIDplus:] synonym: "demecarium bromide" RELATED INN [ChemIDplus:] synonym: "C32H52Br2N4O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHKBUDZECQDYBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00667 "KEGG DRUG" xref: Wikipedia:Demecarium_Bromide "Wikipedia" xref: ChemIDplus:56-94-0 "CAS Registry Number" xref: DrugBank:DB00944 "DrugBank" xref: Beilstein:3880925 "Beilstein Registry Number" xref: KEGG DRUG:56-94-0 "CAS Registry Number" xref: ChEMBL:774465 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:22925 is_a: CHEBI:23003 relationship: has_part CHEBI:59719 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:38462 [Term] id: CHEBI:61276 name: scopolamine methobromide def: "A quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide." [] synonym: "(-)-(1S,3s,5R,6R,7S)-6,7-epoxy-8-methyl-3-[(S)-tropoyloxy]tropanium bromide" RELATED [ChEBI:] synonym: "(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "Pamine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "N-methylhyoscine bromide" RELATED [DrugBank:] synonym: "(-)-scopolamine methyl bromide" RELATED [ChemIDplus:] synonym: "(S)-6beta,7beta-epoxy-8-methyl-3alpha-(-)-tropoyloxy-1alphaH,5alphaH-tromanium bromide" RELATED [ChemIDplus:] synonym: "hyoscine methobromide" RELATED INN [KEGG DRUG:] synonym: "N-methylscopolammonium bromide" RELATED [ChemIDplus:] synonym: "(-)-scopolamine methobromide" RELATED [ChEBI:] synonym: "scopolamine methyl bromide" RELATED [ChEBI:] synonym: "methscopolamine bromide" RELATED [ChemIDplus:] synonym: "methylscopolamine bromide" RELATED [ChemIDplus:] synonym: "hyoscine methyl bromide" RELATED [ChemIDplus:] synonym: "C18H24BrNO4" RELATED FORMULA [ChEBI:] synonym: "[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXYRUNPLKGGUJF-RAFJPFSSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:155-41-9 "CAS Registry Number" xref: ChEMBL:878083 "ChEMBL COMPOUND" xref: DrugBank:DB00462 "DrugBank" xref: KEGG DRUG:D00715 "KEGG DRUG" xref: Patent:US2753288 "Patent" xref: Reaxys:8173227 "Reaxys Registry Number" xref: DrugBank:DB00747 "DrugBank" xref: ChemIDplus:155-41-9 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_functional_parent CHEBI:16794 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:50370 [Term] id: CHEBI:7908 name: pancuronium bromide def: "A bromide salt consisting of two bromide ions and one pancuronium dication." [] synonym: "pancuronii bromidum" RELATED INN [ChemIDplus:] synonym: "bromuro de pancuronio" RELATED INN [ChemIDplus:] synonym: "bromure de pancuronium" RELATED INN [ChemIDplus:] synonym: "2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide" RELATED [ChemIDplus:] synonym: "Mioblock" RELATED BRAND_NAME [DrugBank:] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide" RELATED [IUPAC:] synonym: "Pavulon" RELATED BRAND_NAME [KEGG DRUG:] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide" RELATED [ChemIDplus:] synonym: "pancuronium bromide" RELATED INN [ChemIDplus:] synonym: "C35H60Br2N2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPIJXCQZLFKBMV-YTGGZNJNSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00492 "KEGG DRUG" xref: ChEMBL:774708 "ChEMBL COMPOUND" xref: ChemIDplus:15500-66-0 "CAS Registry Number" xref: Reaxys:4226892 "Reaxys Registry Number" xref: KEGG DRUG:15500-66-0 "CAS Registry Number" xref: DrugBank:DB01337 "DrugBank" is_a: CHEBI:22925 relationship: has_part CHEBI:7907 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:48878 [Term] id: CHEBI:63004 name: sodium bromide def: "An inorganic sodium salt having bromide as the counterion." [] synonym: "Bromnatrium" RELATED [ChemIDplus:] synonym: "Trisodium tribromide" RELATED [ChemIDplus:] synonym: "NaBr" RELATED [SUBMITTER:] synonym: "Bromide salt of sodium" RELATED [ChemIDplus:] synonym: "BrNa" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHJLBTNAGRQEKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sodium_bromide "Wikipedia" xref: NIST Chemistry WebBook:7647-15-6 "CAS Registry Number" xref: ChemIDplus:7647-15-6 "CAS Registry Number" xref: ChEMBL:1159667 "ChEMBL COMPOUND" is_a: CHEBI:22925 is_a: CHEBI:38702 [Term] id: CHEBI:63042 name: lithium bromide def: "A lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt." [] synonym: "lithium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium monobromide" RELATED [ChemIDplus:] synonym: "BrLi" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH.Li/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMXOYNBUYSYVKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17580879 "PubMed citation" xref: NIST Chemistry WebBook:7550-35-8 "CAS Registry Number" xref: Wikipedia:Lithium_bromide "Wikipedia" xref: CiteXplore:18615076 "PubMed citation" xref: SUBMITTER:7550-35-8 "CAS Registry Number" is_a: CHEBI:22925 is_a: CHEBI:35478 [Term] id: CHEBI:16382 name: iodide alt_id: CHEBI:49698 alt_id: CHEBI:14460 alt_id: CHEBI:5946 def: "A monoatomic iodine that has formula I." [] synonym: "iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "I(-)" RELATED [IUPAC:] synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine anion" RELATED [NIST Chemistry WebBook:] synonym: "IODIDE ION" RELATED [PDBeChem:] synonym: "Iodide" EXACT [KEGG COMPOUND:] synonym: "I-" RELATED [KEGG COMPOUND:] synonym: "I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14912 "Gmelin Registry Number" xref: Beilstein:3587184 "Beilstein Registry Number" xref: ChEMBL:408054 "ChEMBL COMPOUND" xref: ChemIDplus:20461-54-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20461-54-5 "CAS Registry Number" xref: PDBeChem:IOD "PDBeChem" xref: KEGG COMPOUND:C00708 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:36897 relationship: is_conjugate_base_of CHEBI:43451 [Term] id: CHEBI:24858 name: iodide salt synonym: "iodide salts" RELATED [ChEBI:] synonym: "iodides" RELATED [ChEBI:] is_a: CHEBI:33958 relationship: has_part CHEBI:16382 is_a: CHEBI:24860 [Term] id: CHEBI:33167 name: sodium iodide def: "A metal iodide salt with a Na(+) counterion." [] synonym: "Sodium monoiodide" RELATED [ChemIDplus:] synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "NaI" RELATED [IUPAC:] synonym: "INa" RELATED FORMULA [ChEBI:] synonym: "[Na+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVAUCKIRQBBSSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7681-82-5 "CAS Registry Number" xref: Beilstein:13715 "Gmelin Registry Number" xref: ChEMBL:1159668 "ChEMBL COMPOUND" is_a: CHEBI:38702 is_a: CHEBI:24858 [Term] id: CHEBI:50356 name: organic iodide salt synonym: "organic iodide salts" RELATED [ChEBI:] is_a: CHEBI:24858 is_a: CHEBI:51069 [Term] id: CHEBI:32038 name: pralidoxime iodide def: "A pyridinium salt that has formula C7H9N2O.I." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O.I" RELATED FORMULA [KEGG DRUG:] synonym: "C7H9IN2O" RELATED FORMULA [ChEBI:] synonym: "[I-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNBVYCDYFJUNLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:94-63-3 "CAS Registry Number" xref: ChEMBL:114005 "ChEMBL COMPOUND" xref: KEGG DRUG:D01572 "KEGG DRUG" xref: Beilstein:3730697 "Beilstein Registry Number" relationship: has_role CHEBI:50241 relationship: has_role CHEBI:38323 relationship: has_part CHEBI:8354 is_a: CHEBI:38188 is_a: CHEBI:50356 [Term] id: CHEBI:4290 name: 1,1-dimethyl-4-phenylpiperazinium iodide def: "A piperazinium salt that has formula C12H19N2.I." [] synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" RELATED [ChemIDplus:] synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:] synonym: "DMPP" RELATED [KEGG COMPOUND:] synonym: "Dimethylphenylpiperazinium iodide" RELATED [KEGG COMPOUND:] synonym: "DMPP iodide" RELATED [ChemIDplus:] synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" RELATED [ChemIDplus:] synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-].C[N+]1(C)CCN(CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFZJGFIKQCCLGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:54-77-3 "CAS Registry Number" xref: Beilstein:3746109 "Beilstein Registry Number" xref: ChEMBL:172766 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07488 "KEGG COMPOUND" xref: ChemIDplus:54-77-3 "CAS Registry Number" is_a: CHEBI:46848 is_a: CHEBI:35273 is_a: CHEBI:46849 relationship: has_role CHEBI:47958 is_a: CHEBI:50356 [Term] id: CHEBI:37993 name: 1,1'-diethyl-2,2'-cyanine iodide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23IN2." [] synonym: "1,1'-diethyl-2,2'-diquinocyanine iodide" RELATED [ChemIDplus:] synonym: "pseudoisocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:] synonym: "diethylcyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-quinocyanine iodide" RELATED [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMYRVMSXMHEDTL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:977-96-8 "CAS Registry Number" xref: Beilstein:3819880 "Beilstein Registry Number" is_a: CHEBI:38003 is_a: CHEBI:50356 [Term] id: CHEBI:38007 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "pinaflavol" RELATED [ChemIDplus:] synonym: "(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide" RELATED [ChemIDplus:] synonym: "2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMAXNNVXIBDEMV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:685320 "ChEMBL COMPOUND" xref: Beilstein:4169767 "Beilstein Registry Number" xref: ChemIDplus:3785-01-1 "CAS Registry Number" is_a: CHEBI:37960 relationship: has_part CHEBI:38008 is_a: CHEBI:50356 [Term] id: CHEBI:37995 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChEBI:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N2.HI/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QALDEYCJTBAWJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7106569 "Beilstein Registry Number" xref: ChEMBL:686951 "ChEMBL COMPOUND" is_a: CHEBI:37960 relationship: has_part CHEBI:38006 is_a: CHEBI:50356 [Term] id: CHEBI:9704 name: tridihexethyl iodide def: "An organic iodide salt that has formula C21H36NO.I." [] synonym: "iodure de tridihexethyl" RELATED INN [WHO MedNet:] synonym: "ioduro de tridihexetilo" RELATED INN [WHO MedNet:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Diethylamino-1-cyclohexyl-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "tridihexethyli iodidum" RELATED INN [WHO MedNet:] synonym: "3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "tridihexethyl iodide" RELATED INN [WHO MedNet:] synonym: "Trihexethyl iodide" RELATED [ChemIDplus:] synonym: "Tridihexethyl iodide" EXACT [KEGG COMPOUND:] synonym: "1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide" RELATED [ChemIDplus:] synonym: "Propethonum iodide" RELATED [ChemIDplus:] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide" RELATED [ChemIDplus:] synonym: "C21H36NO.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFEDLMLHAGASHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07862 "KEGG COMPOUND" xref: Beilstein:3802106 "Beilstein Registry Number" xref: ChemIDplus:125-99-5 "CAS Registry Number" xref: Patent:US2913494 "Patent" xref: DrugBank:DB00505 "DrugBank" is_a: CHEBI:50356 relationship: has_part CHEBI:9701 [Term] id: CHEBI:51222 name: YoYo-3 def: "An organic iodide salt that has formula C53H58I4N6O2." [] synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JSBNEYNPYQFYNM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156312-20-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52948 [Term] id: CHEBI:51224 name: YoYo-1 def: "An organic iodide salt that has formula C49H58I4N6O2." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-((4,4,7,7-tetramethyl)-4,7-diazaundecamethylene)bis-4-(3-methyl-2,3-dihydro(benzo-1,3-oxazole)-2-methylidene)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-(4,4,7,7-tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-oxazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'-tetramethyl-N,N'-bis(3-(4-((3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium-1-yl)propyl)1,3-propanediaminium tetraiodide" RELATED [ChemIDplus:] synonym: "C49H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRMZXFOOGQMFA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143413-85-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52947 [Term] id: CHEBI:51225 name: Yo-Pro-1 def: "An unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "YO-Pro-1" EXACT [ChemIDplus:] synonym: "4-((3-methyl-2(3H)-benzoxazolylidene)methyl)-1-(3-(trimethylammonio)propyl)quinolinium diiodide" RELATED [ChemIDplus:] synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHRKLSNHXXJLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:152068-09-2 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 is_a: CHEBI:35273 relationship: has_part CHEBI:52936 [Term] id: CHEBI:51240 name: propidium iodide def: "An organic iodide salt that has formula C27H34I2N4." [] synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "propidium diiodide" RELATED [ChemIDplus:] synonym: "C27H34I2N4" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJMOSONTPMZWPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:358736 "ChEMBL COMPOUND" xref: Beilstein:3843838 "Beilstein Registry Number" xref: ChemIDplus:25535-16-4 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_part CHEBI:51246 [Term] id: CHEBI:51502 name: cryptocyanin def: "An organic iodide salt that has formula C25H25N2.I." [] synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Diethyl-4,4'-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-Diethyl-4,4'-quinocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "Kryptocyanine" RELATED [ChemIDplus:] synonym: "Cryptocyanine iodide" RELATED [ChemIDplus:] synonym: "Kryptocyanine iodide" RELATED [ChemIDplus:] synonym: "Cryptocyanine" RELATED [ChEBI:] synonym: "1,1'-Diethylquino-(4)-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "Kryptocyanin" RELATED [ChemIDplus:] synonym: "C25H25N2.I" RELATED FORMULA [ChemIDplus:] synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEJANLKHJMMNQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4727-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4727-50-8 "CAS Registry Number" xref: Beilstein:4116840 "Beilstein Registry Number" is_a: CHEBI:26513 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52786 [Term] id: CHEBI:228275 name: dithiazanine iodide alt_id: CHEBI:51900 alt_id: CHEBI:51606 def: "An organic iodide salt that has formula C23H23N2S2.I." [] synonym: "C5-thiacyanine" RELATED [ChEBI:] synonym: "Thiadicarbocyanine (C5) dye" RELATED [ChEBI:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethyl-2,2'-thiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "dithiazanine iodide" RELATED INN [WHO MedNet:] synonym: "3,3'-Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "dithiazanini iodidum" RELATED INN [WHO MedNet:] synonym: "Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "iodure de dithiazanine" RELATED INN [WHO MedNet:] synonym: "ioduro de ditiazanina" RELATED INN [WHO MedNet:] synonym: "3,3'-Diethyldithiacarbodicyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethylpentamethinethiacyanine iodide" RELATED [ChemIDplus:] synonym: "3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide" RELATED [ChemIDplus:] synonym: "C23H23N2S2.I" RELATED FORMULA [ChEBI:] synonym: "C23H23N2S2.I" RELATED FORMULA [ChemIDplus:] synonym: "[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQDKWZEUULFPX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3838938 "Reaxys Registry Number" xref: Wikipedia:Dithiazanine_iodide "Wikipedia" xref: Beilstein:3838938 "Beilstein Registry Number" xref: ChemIDplus:514-73-8 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:37947 relationship: has_role CHEBI:51217 relationship: has_role CHEBI:35443 relationship: has_part CHEBI:52787 [Term] id: CHEBI:51607 name: Yo-Pro-3 def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "YO-PRO-3 iodide" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H31I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVUUXEGAYWQURQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:51548 is_a: CHEBI:50356 is_a: CHEBI:47704 is_a: CHEBI:37960 is_a: CHEBI:26513 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52946 [Term] id: CHEBI:51600 name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide def: "A pyridinium salt that has formula C16H19IN2." [] synonym: "2-(4-(dimethylamino)styryl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "DASPI" RELATED [ChemIDplus:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "2M2PM" RELATED [ChemIDplus:] synonym: "2-Di-1-ASP" RELATED [ChEBI:] synonym: "2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide" RELATED [NIST Chemistry WebBook:] synonym: "C16H19IN2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[I-].CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPOIQAIBZGSIDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3776369 "Beilstein Registry Number" xref: ChemIDplus:2156-29-8 "CAS Registry Number" xref: ChEMBL:686065 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2156-29-8 "CAS Registry Number" is_a: CHEBI:38188 is_a: CHEBI:32876 relationship: has_role CHEBI:51217 is_a: CHEBI:50356 relationship: has_part CHEBI:52783 [Term] id: CHEBI:51474 name: FUN-1 def: "Halogenated cyanine compound that binds nucleic acids." [] synonym: "2-chloro-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2-chloro-1-phenylquinolin-4(1H)-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H18ClIN2S" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSIFMINXCSHZPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9029254 "Beilstein Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:50356 is_a: CHEBI:37960 [Term] id: CHEBI:51878 name: BoBo-1 def: "An organic iodide salt that has formula C41H54I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=TYBKADJAOBUHAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52802 [Term] id: CHEBI:51882 name: BoBo-3 def: "An organic iodide salt that has formula C45H58I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UIZZRDIAIPYKJZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52803 [Term] id: CHEBI:51898 name: C5-indocyanine def: "A C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Indodicarbocyanine (C5)dye" RELATED [ChEBI:] synonym: "C5_DI (C5-di-indolenine)" RELATED [ChEBI:] synonym: "C29H35N2.I" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHSKYHCPUDDMY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:50356 is_a: CHEBI:37989 relationship: has_part CHEBI:52807 [Term] id: CHEBI:51899 name: C5-oxacyanine def: "A 1,3-benzoxazole that has formula C23H23IN2O2." [] synonym: "Oxadicarbocyanine (C5) dye" RELATED [ChEBI:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDZYSUDOQXJOU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:228274 "ChEMBL COMPOUND" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:51548 relationship: has_part CHEBI:52805 [Term] id: CHEBI:51901 name: C7-indocyanine def: "A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "Indotricarbocyanine (C7) dye" RELATED [ChEBI:] synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H37N2.HI/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2;/h9-23H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOCQTYXDGSDJGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52813 [Term] id: CHEBI:52033 name: diIC18(7) dye def: "An organic iodide salt that has formula C63H101IN2." [] synonym: "1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide" RELATED [ChEBI:] synonym: "DiR" RELATED [ChEBI:] synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H101IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIOTPLALDYAEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_functional_parent CHEBI:51901 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52820 [Term] id: CHEBI:52718 name: Cy7 dye def: "A C7-cyanine dye having differentially-substituted 2-indolyl units at each end." [] synonym: "1-(5-carboxypentyl)-2-[7-(1-ethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[1-(5-carboxypentyl)-5-sulfo-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-ethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H34N2O8S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOPCOKFMJOYXHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51901 [Term] id: CHEBI:59529 name: omocianine def: "A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end." [] synonym: "2-{4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-(2-sulfoethyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "omocianine" RELATED INN [ChemIDplus:] synonym: "C28H30N2O12S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLPLZZIPHZCHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18241888 "PubMed citation" xref: ChemIDplus:154082-13-0 "CAS Registry Number" xref: PDB:2JB5 "PDB" is_a: CHEBI:37960 relationship: has_functional_parent CHEBI:51901 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51902 name: C7-oxacyanine def: "A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLDSPSTABQEQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 is_a: CHEBI:51548 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52814 [Term] id: CHEBI:52024 name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide def: "A pyridinium salt that has formula C46H79N2.I." [] synonym: "4-Di-16-ASP" RELATED [ChEBI:] synonym: "DiA" RELATED [ChemIDplus:] synonym: "4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide" RELATED [ChemIDplus:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "DIASP" RELATED [ChemIDplus:] synonym: "C46H79N2.I" RELATED FORMULA [ChemIDplus:] synonym: "C46H79IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGZWUVVEWKKDQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114041-00-8 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:38188 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52816 [Term] id: CHEBI:52781 name: C3-oxacyanine alt_id: CHEBI:51894 alt_id: CHEBI:52034 def: "A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "CYA1 [3,3-diethyloxacarbo]" RELATED [ChEBI:] synonym: "Oxacarbocyanine (C3)" RELATED [ChEBI:] synonym: "DOCI dye" RELATED [ChEBI:] synonym: "3,3'-Diethyloxacarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C3-Oxacyanine" EXACT [ChEBI:] synonym: "3,3'-Diethyl-2,2'-oxadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C21H21IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIZZUEJIOKEFFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:228312 "ChEMBL COMPOUND" xref: ChemIDplus:905-96-4 "CAS Registry Number" xref: Beilstein:3898542 "Beilstein Registry Number" relationship: has_part CHEBI:52812 is_a: CHEBI:50356 is_a: CHEBI:37960 is_a: CHEBI:51548 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52097 name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide def: "An organic iodide salt that has formula C25H27Cl4IN4." [] synonym: "Bis(5,6-dichloro-1,3-diethyl-2-benzimidazole)trimethinecyanine iodide" RELATED [ChemIDplus:] synonym: "JC-1" RELATED [ChemIDplus:] synonym: "5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide" RELATED [ChemIDplus:] synonym: "JC1 dye" RELATED [ChEBI:] synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1',3,3'-Tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C25H27Cl4IN4" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYNNIUVBDKICAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3520-43-2 "CAS Registry Number" xref: Beilstein:6110369 "Beilstein Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52862 [Term] id: CHEBI:52098 name: JOJO-1 dye def: "An organic iodide salt that has formula C47H56I4N8O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H56I4N8O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H56N8O2.4HI/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2;;;;/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RUYSLLNKJLKJDL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52863 [Term] id: CHEBI:52103 name: LoLo-1 dye def: "An organic iodide salt that has formula C47H54Br2I4N8S2." [] synonym: "LOLO-1 iodide" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H54Br2I4N8S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FTHOOPKJNUQDMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52867 [Term] id: CHEBI:52218 name: pinacyanol iodide def: "An organic iodide salt that has formula C25H25IN2." [] synonym: "Pinacyanole" RELATED [ChemIDplus:] synonym: "Sensitol Red" RELATED [ChemIDplus:] synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbocyanine" RELATED [ChemIDplus:] synonym: "C25H25IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWYZFXLSWMXLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4117070 "Beilstein Registry Number" xref: ChemIDplus:605-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:605-91-4 "CAS Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52877 [Term] id: CHEBI:52219 name: PoPo-1 def: "An organic iodide salt that has formula C41H54I4N6O2." [] synonym: "Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLJGYHEBJNGBV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52887 [Term] id: CHEBI:52220 name: PoPo-3 def: "A PoPo-3(4+) that has formula C45H58I4N6O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPIAQJSRPTNTI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:52888 [Term] id: CHEBI:52237 name: Po-Pro-1 def: "An organic iodide salt that has formula C20H27I2N3O." [] synonym: "Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide" RELATED [ChEBI:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBKMWMZYHZILHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52885 [Term] id: CHEBI:52238 name: Po-Pro-3 def: "An organic iodide salt that has formula C22H29I2N3O." [] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoxazolium, 3-methyl-2-[3-[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]-1-propenyl]-, diiodide" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZQJZBNARVNSLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52886 [Term] id: CHEBI:52296 name: To-Pro-1 def: "A C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29I2N3S" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPXHITFUCHFTKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52927 [Term] id: CHEBI:52297 name: To-Pro-3 def: "An unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H31I2N3S" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNORJFCVHUPNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52928 [Term] id: CHEBI:52298 name: ToTo-1 def: "An organic iodide salt that has formula C49H58I4N6S2." [] synonym: "1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MZZINWWGSYUHGU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143413-84-7 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52929 [Term] id: CHEBI:52299 name: ToTo-3 def: "An organic iodide salt that has formula C55H62I4N6S2." [] synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H62I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHCARZIOVPWZCF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:166196-17-4 "CAS Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52930 [Term] id: CHEBI:52694 name: C3-indocyanine def: "A C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine iodide" RELATED [ChEBI:] synonym: "Indocarbocyanine(C3)" RELATED [ChEBI:] synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3-DI (C3-di-indolenine)" RELATED [ChEBI:] synonym: "C27H33IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRNGKUSEZTBMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:579310 "ChEMBL COMPOUND" xref: Beilstein:4088977 "Beilstein Registry Number" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:50356 relationship: has_part CHEBI:52804 [Term] id: CHEBI:52771 name: 4-(4-diethylaminostyryl)-1-methylpyridinium iodide def: "A pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." [] synonym: "4-(4-Diethylaminostyryl)-N-methylpyridinium iodide" RELATED [ChemIDplus:] synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIPKWLIHFGTFQV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6101936 "Beilstein Registry Number" xref: ChemIDplus:105802-46-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:32876 is_a: CHEBI:38188 relationship: has_part CHEBI:52920 [Term] id: CHEBI:53235 name: poly(N-methyl-2-vinylpyridinium iodide) def: "A polymer composed of repeating N-methyl-2-ethylpyridinium iodide units." [] synonym: "P2MVP" RELATED [SUBMITTER:] synonym: "(C8H10IN)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53245 is_a: CHEBI:50356 is_a: CHEBI:38188 [Term] id: CHEBI:61324 name: 1,3-dimethylimidazolium iodide def: "An organic iodide salt in which the cationic component is 1,3-dimethylimidazolium." [] synonym: "1,3-dimethyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole methiodide" RELATED [ChemIDplus:] synonym: "C5H9IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].Cn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSMIBSHEYKMJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4333-62-4 "CAS Registry Number" xref: Reaxys:4160431 "Reaxys Registry Number" xref: ChEMBL:786024 "ChEMBL COMPOUND" is_a: CHEBI:50356 relationship: has_part CHEBI:61322 [Term] id: CHEBI:61335 name: 1-butyl-3-methylimidazolium iodide def: "An organic iodide salt in which the cationic component is 1-butyl-3-methylimidazolium." [] synonym: "N-butyl-N'-methylimidazolium iodide" RELATED [ChEBI:] synonym: "[bmim][I]" RELATED [ChEBI:] synonym: "1-butyl-3-methyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].CCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XREPTGNZZKNFQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_part CHEBI:61333 [Term] id: CHEBI:55320 name: ethyltrimethylammonium iodide def: "A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion." [] synonym: "Iodure d'ethyl-trimethyl-ammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethylethanaminium iodide" RELATED [ChemIDplus:] synonym: "Trimethylethylammonium iodide" RELATED [ChemIDplus:] synonym: "C5H14IN" RELATED FORMULA [ChEBI:] synonym: "[I-].CC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEBBUBSCOELHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3911187 "Beilstein Registry Number" xref: ChemIDplus:51-93-4 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:24858 [Term] id: CHEBI:59849 name: ecothiopate iodide def: "The iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate." [] synonym: "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "iodure d'ecothiopate" RELATED INN [ChemIDplus:] synonym: "(2-mercaptoethyl)trimethylammonium iodidie O,O-diethyl phosphorothioate" RELATED [ChEBI:] synonym: "diethoxyphosphoryl-thiocholine iodide" RELATED [ChemIDplus:] synonym: "2-[(diethoxyphosphinyl)thio]-N,N,N-trimethylethanaminium iodide" RELATED [ChEBI:] synonym: "ioduro de ecotiopato" RELATED INN [ChemIDplus:] synonym: "S-(2-(N,N,N-trimethylammonio)ethyl) O,O-diethylphosphorothiolate iodide" RELATED [ChemIDplus:] synonym: "diethoxyphosphinylthiocholine iodide" RELATED [ChEBI:] synonym: "S-(2-dimethylaminoethyl)-O,O-diethylphosphorothioate methiodide" RELATED [ChemIDplus:] synonym: "ecothiopati iodidum" RELATED INN [ChemIDplus:] synonym: "ecothiopate iodide" RELATED INN [KEGG DRUG:] synonym: "S-beta-dimethylaminoethyl-O,O-diethylthionophosphate methiodide" RELATED [ChEBI:] synonym: "O,O-diethyl S-2-trimethylammonium ethylphosphonothiolate iodide" RELATED [ChemIDplus:] synonym: "N-(2-(diethoxyphosphinylthio)ethyl)trimethylammonium iodide" RELATED [ChemIDplus:] synonym: "ecothiophate iodide" RELATED [ChemIDplus:] synonym: "2-diethoxy-phosphinylthioethyl-trimethylammonium iodide" RELATED [ChemIDplus:] synonym: "C9H23INO3PS" RELATED FORMULA [ChEBI:] synonym: "[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVXQHPWHMXOFRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:513-10-0 "CAS Registry Number" xref: KEGG DRUG:513-10-0 "CAS Registry Number" xref: KEGG DRUG:D02193 "KEGG DRUG" xref: DrugBank:DB01057 "DrugBank" xref: Patent:US2911430 "Patent" xref: Beilstein:3762945 "Beilstein Registry Number" xref: ChEMBL:774318 "ChEMBL COMPOUND" is_a: CHEBI:24858 relationship: has_part CHEBI:4753 relationship: has_role CHEBI:39456 is_a: CHEBI:35273 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:51068 [Term] id: CHEBI:63040 name: ammonium iodide def: "The iodide salt of ammonia." [] synonym: "Ammoniumiodid" RELATED [ChEBI:] synonym: "azanium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "azanium iodide" RELATED [SUBMITTER:] synonym: "ammonium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "H4IN" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI.H3N/h1H;1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFWSNCTAHXBQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15705643 "Reaxys Registry Number" xref: ChemIDplus:12027-06-4 "CAS Registry Number" is_a: CHEBI:47704 is_a: CHEBI:24858 [Term] id: CHEBI:30417 name: astatide def: "An elemental astatine that has formula At." [] synonym: "At(-)" RELATED [IUPAC:] synonym: "astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "astatide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/At/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDAZFUUMKCQRLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:473904 "Gmelin Registry Number" is_a: CHEBI:16042 is_a: CHEBI:37139 relationship: is_conjugate_base_of CHEBI:30418 [Term] id: CHEBI:33958 name: halide salt synonym: "halide salts" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] relationship: has_part CHEBI:16042 is_a: CHEBI:24866 is_a: CHEBI:37578 [Term] id: CHEBI:46714 name: halide mineral synonym: "halides" RELATED [ChEBI:] synonym: "halide minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:33958 [Term] id: CHEBI:46713 name: fluorite synonym: "Fluorit" RELATED [ChEBI:] synonym: "fluorspar" RELATED [ChemIDplus:] synonym: "Flussspat" RELATED [ChEBI:] synonym: "CaF2" RELATED FORMULA [ChEBI:] xref: Gmelin:11252 "Gmelin Registry Number" xref: ChemIDplus:14542-23-5 "CAS Registry Number" is_a: CHEBI:35437 is_a: CHEBI:46714 [Term] id: CHEBI:38003 name: 1,1'-diethyl-2,2'-cyanine halide synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium halide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37960 relationship: has_part CHEBI:37994 is_a: CHEBI:33958 [Term] id: CHEBI:30030 name: auride(1-) def: "An elemental gold that has formula Au." [] synonym: "Au(-)" RELATED [ChEBI:] synonym: "auride" EXACT IUPAC_NAME [IUPAC:] synonym: "auride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLBIBGCHGHXZDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:33970 [Term] id: CHEBI:30166 name: boride(1-) def: "A monoatomic boron that has formula B." [] synonym: "boride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron anion" RELATED [NIST Chemistry WebBook:] synonym: "B(-)" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGLYHUVZMIRFNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:18869-19-7 "CAS Registry Number" xref: Gmelin:14907 "Gmelin Registry Number" is_a: CHEBI:33429 is_a: CHEBI:33610 [Term] id: CHEBI:29435 name: carbide(1-) def: "A monoatomic carbon that has formula C." [] synonym: "C(-)" RELATED [IUPAC:] synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNCBHBYULLTCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33419 is_a: CHEBI:33429 [Term] id: CHEBI:33010 name: chromide(1-) def: "A chromium ion that has formula Cr." [] synonym: "chromium anion" RELATED [NIST Chemistry WebBook:] synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(-)" RELATED [IUPAC:] synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVSLMYESNIBIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19498-56-7 "CAS Registry Number" xref: Gmelin:75150 "Gmelin Registry Number" is_a: CHEBI:33429 is_a: CHEBI:61310 [Term] id: CHEBI:29104 name: kalide def: "An elemental potassium that has formula K." [] synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "K(-)" RELATED [IUPAC:] synonym: "Potassium anion" RELATED [NIST Chemistry WebBook:] synonym: "kalide" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[K-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWOIRWVTCLRBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19128-96-2 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37247 [Term] id: CHEBI:30144 name: lithide def: "A monoatomic monoanion that has formula Li." [] synonym: "lithide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium anion" RELATED [NIST Chemistry WebBook:] synonym: "Li(-)" RELATED [IUPAC:] synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVKRSRQFOUEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14808-04-9 "CAS Registry Number" is_a: CHEBI:33429 [Term] id: CHEBI:29102 name: natride def: "An elemental sodium that has formula Na." [] synonym: "sodium anion" RELATED [NIST Chemistry WebBook:] synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(-)" RELATED [IUPAC:] synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "natride" EXACT IUPAC_NAME [IUPAC:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[Na-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGHZEYNQYAORP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:14914 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19181-13-6 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37246 [Term] id: CHEBI:30585 name: silicide(1-) def: "An elemental silicon that has formula Si." [] synonym: "silicide(-I)" RELATED [IUPAC:] synonym: "Si(-)" RELATED [IUPAC:] synonym: "Silicon anion" RELATED [NIST Chemistry WebBook:] synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJELPJZFDFLHEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14337-02-1 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37763 [Term] id: CHEBI:33469 name: phosphide(1-) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphorus anion" RELATED [NIST Chemistry WebBook:] synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P(-)" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZANLXOAFSSGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16050-72-9 "CAS Registry Number" is_a: CHEBI:33466 is_a: CHEBI:33429 [Term] id: CHEBI:33496 name: rubidide def: "A rubidium molecular entity that has formula Rb." [] synonym: "rubidide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb(-)" RELATED [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTONJJWIAOTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37126 is_a: CHEBI:33429 [Term] id: CHEBI:33503 name: francide def: "A francium molecular entity that has formula Fr." [] synonym: "francide" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr(-)" RELATED [IUPAC:] synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUSFFYFNBTCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37129 is_a: CHEBI:33429 [Term] id: CHEBI:37130 name: caeside def: "A caesium molecular entity that has formula Cs." [] synonym: "caeside(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd(-)" RELATED [IUPAC:] synonym: "caeside" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFFJFSFVERDMBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:37128 [Term] id: CHEBI:37254 name: zincide def: "A zinc ion that has formula Zn." [] synonym: "zincide" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc anion" RELATED [NIST Chemistry WebBook:] synonym: "Zn(-)" RELATED [IUPAC:] synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1-)" RELATED [ChemIDplus:] synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLZNUWLGDSEQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19229-95-9 "CAS Registry Number" xref: ChemIDplus:19229-95-9 "CAS Registry Number" is_a: CHEBI:27365 is_a: CHEBI:33429 [Term] id: CHEBI:50086 name: monoatomic tetraanion synonym: "monoatomic tetraanions" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*-4]" RELATED SMILES [ChEBI:] is_a: CHEBI:23905 [Term] id: CHEBI:30556 name: germide(4-) def: "A monoatomic tetraanion that has formula Ge." [] synonym: "germide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge(4-)" RELATED [IUPAC:] synonym: "germide" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JDUHXLSMNANTJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50086 is_a: CHEBI:50087 [Term] id: CHEBI:23906 name: monoatomic cation synonym: "monoatomic cations" RELATED [ChEBI:] is_a: CHEBI:24867 is_a: CHEBI:36916 [Term] id: CHEBI:30412 name: monoatomic dication alt_id: CHEBI:4665 alt_id: CHEBI:23856 synonym: "divalent cation" RELATED [UniProt:] synonym: "monoatomic dications" RELATED [ChEBI:] synonym: "Divalent cation" RELATED [KEGG COMPOUND:] synonym: "divalent inorganic cations" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*++]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00572 "KEGG COMPOUND" is_a: CHEBI:23906 [Term] id: CHEBI:33316 name: helium(2+) def: "A monoatomic helium that has formula He." [] synonym: "helium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He(2+)" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33315 is_a: CHEBI:30412 [Term] id: CHEBI:30216 name: alpha-particle def: "Nucleus of the (4)He atom." [] synonym: "alpha-particle" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-particle" EXACT [IUPAC:] synonym: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha" RELATED [IUPAC:] synonym: "(4)He(2+)" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:53474 "Gmelin Registry Number" is_a: CHEBI:33252 is_a: CHEBI:33316 [Term] id: CHEBI:30219 name: helium-4 atom def: "The stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium." [] synonym: "helium-4" RELATED [ChEBI:] synonym: "(4)He" RELATED [IUPAC:] synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:] synonym: "(4)2He" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:14207 "Gmelin Registry Number" is_a: CHEBI:30217 relationship: has_part CHEBI:30216 [Term] id: CHEBI:30220 name: helion def: "Nucleus of the (3)He atom." [] synonym: "(3)He(2+)" RELATED [IUPAC:] synonym: "helion" EXACT IUPAC_NAME [IUPAC:] synonym: "h" RELATED [IUPAC:] synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[3He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33252 is_a: CHEBI:33316 [Term] id: CHEBI:30218 name: helium-3 atom def: "The stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium." [] synonym: "(3He)helium" RELATED [ChemIDplus:] synonym: "helium-3" RELATED [ChEBI:] synonym: "(3)He" RELATED [IUPAC:] synonym: "(3)2He" RELATED [IUPAC:] synonym: "helium, isotope of mass 3" RELATED [ChemIDplus:] synonym: "helium-3" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[3He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-55-1 "CAS Registry Number" xref: Gmelin:14208 "Gmelin Registry Number" is_a: CHEBI:30217 relationship: has_part CHEBI:30220 [Term] id: CHEBI:37136 name: barium(2+) alt_id: CHEBI:34552 alt_id: CHEBI:32593 alt_id: CHEBI:49494 def: "A barium cation that has formula Ba." [] synonym: "Ba(2+)" RELATED [UniProt:] synonym: "Ba2+" RELATED [KEGG COMPOUND:] synonym: "Barium" RELATED [KEGG COMPOUND:] synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba(2+)" RELATED [IUPAC:] synonym: "BARIUM ION" RELATED [PDBeChem:] synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDFCIPNJCBUZJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13881 "KEGG COMPOUND" xref: Gmelin:6848 "Gmelin Registry Number" xref: ChemIDplus:22541-12-4 "CAS Registry Number" xref: PDBeChem:BA "PDBeChem" is_a: CHEBI:39125 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:48775 name: cadmium(2+) alt_id: CHEBI:48773 alt_id: CHEBI:3290 def: "A cadmium cation that has formula Cd." [] synonym: "Cd(2+)" RELATED [UniProt:] synonym: "CADMIUM ION" RELATED [PDBeChem:] synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd2+" RELATED [KEGG COMPOUND:] synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus:] synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd(2+)" RELATED [IUPAC:] synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cd++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZRMCYVCSSEQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CD "PDBeChem" xref: KEGG COMPOUND:C01413 "KEGG COMPOUND" xref: Gmelin:6851 "Gmelin Registry Number" xref: ChemIDplus:22537-48-0 "CAS Registry Number" is_a: CHEBI:60240 is_a: CHEBI:63063 is_a: CHEBI:30412 [Term] id: CHEBI:33006 name: chromium(2+) def: "A chromium cation that has formula Cr." [] synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromous ion" RELATED [ChemIDplus:] synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(2+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZEDIBTVIIJELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6854 "Gmelin Registry Number" xref: ChemIDplus:22541-79-3 "CAS Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33516 is_a: CHEBI:60240 [Term] id: CHEBI:49588 name: europium(2+) alt_id: CHEBI:49587 alt_id: CHEBI:32997 def: "A divalent metal cation that has formula Eu." [] synonym: "EUROPIUM ION" RELATED [PDBeChem:] synonym: "europium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Eu(2+)" RELATED [IUPAC:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVUQZZTJGLWJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:EU "PDBeChem" xref: Gmelin:6844 "Gmelin Registry Number" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:30549 name: germanium(2+) def: "A divalent metal cation that has formula Ge." [] synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge(2+)" RELATED [IUPAC:] synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMJFOQOIQKIVNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:30724 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:49807 name: lead(2+) alt_id: CHEBI:30179 alt_id: CHEBI:49804 def: "A lead cation that has formula Pb." [] synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb(2+)" RELATED [IUPAC:] synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus:] synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "LEAD (II) ION" RELATED [PDBeChem:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVPVRDXYQKGNMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6861 "Gmelin Registry Number" xref: ChemIDplus:14280-50-3 "CAS Registry Number" xref: PDBeChem:PB "PDBeChem" is_a: CHEBI:60252 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:31767 name: lead diacetate def: "A lead coordination entity that has formula 2C2H3O2.Pb." [] synonym: "lead diacetate" EXACT [ChemIDplus:] synonym: "Bleidiazetat" RELATED [ChEBI:] synonym: "Bleidiacetat" RELATED [ChEBI:] synonym: "lead acetate" RELATED [ChemIDplus:] synonym: "lead acetate (anhydrous)" RELATED [ChemIDplus:] synonym: "Blei(II)-azetat" RELATED [ChEBI:] synonym: "salt of Saturn" RELATED [ChEBI:] synonym: "Bleizucker" RELATED [ChEBI:] synonym: "sugar of lead" RELATED [ChemIDplus:] synonym: "plumbous acetate" RELATED [ChemIDplus:] synonym: "lead(2+) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(acetato-kappa(2)O,O')lead" EXACT IUPAC_NAME [IUPAC:] synonym: "2C2H3O2.Pb" RELATED FORMULA [KEGG DRUG:] synonym: "C4H6O4Pb" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GUWSLQUAAYEZAF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1099661 "Beilstein Registry Number" xref: Beilstein:6919265 "Beilstein Registry Number" xref: Gmelin:1042008 "Gmelin Registry Number" xref: Gmelin:21797 "Gmelin Registry Number" xref: KEGG DRUG:D01945 "KEGG DRUG" xref: KEGG COMPOUND:301-04-2 "CAS Registry Number" xref: Gmelin:327405 "Gmelin Registry Number" xref: ChemIDplus:301-04-2 "CAS Registry Number" relationship: has_role CHEBI:24852 relationship: has_part CHEBI:49807 is_a: CHEBI:37185 [Term] id: CHEBI:33112 name: lead diacetate trihydrate def: "A lead coordination entity that has formula C4H12O7Pb." [] synonym: "lead diacetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead(II) acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead diacetate trihydrate" EXACT [ChemIDplus:] synonym: "C4H12O7Pb" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCEUZMYFCCOOQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3730298 "Beilstein Registry Number" xref: Gmelin:44555 "Gmelin Registry Number" xref: ChemIDplus:6080-56-4 "CAS Registry Number" xref: ChEMBL:873920 "ChEMBL COMPOUND" is_a: CHEBI:35505 is_a: CHEBI:37185 relationship: has_part CHEBI:31767 [Term] id: CHEBI:30475 name: tin(2+) def: "A divalent metal cation that has formula Sn." [] synonym: "Sn(2+)" RELATED [IUPAC:] synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus:] synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IUTCEZPPWBHGIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-90-8 "CAS Registry Number" xref: Gmelin:6867 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:30691 name: osmium(2+) def: "A divalent metal cation that has formula Os." [] synonym: "osmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Os(2+)" RELATED [IUPAC:] synonym: "osmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZFZDIZKWNWFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:104915 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:49832 name: platinum(2+) alt_id: CHEBI:29787 alt_id: CHEBI:49831 def: "A platinum cation that has formula Pt." [] synonym: "platinum, ion (Pt2+)" RELATED [ChemIDplus:] synonym: "platinum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(2+)" RELATED [IUPAC:] synonym: "PLATINUM (II) ION" RELATED [PDBeChem:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRGDZIGMBDGFTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:53480 "Gmelin Registry Number" xref: ChemIDplus:22542-10-5 "CAS Registry Number" xref: PDBeChem:PT "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:63526 is_a: CHEBI:30412 [Term] id: CHEBI:30686 name: ruthenium(2+) def: "A divalent metal cation that has formula Ru." [] synonym: "Ruthenium, ion(2+)" RELATED [ChemIDplus:] synonym: "ruthenium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru(2+)" RELATED [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YAYGSLOSTXKUBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-59-9 "CAS Registry Number" xref: Gmelin:85872 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:32993 name: uranium(2+) def: "An uranium cation that has formula U." [] synonym: "uranium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U(2+)" RELATED [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=APTCBRLTBRHWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:203187 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33500 is_a: CHEBI:60240 [Term] id: CHEBI:33004 name: vanadium(2+) def: "A vanadium cation that has formula V." [] synonym: "V(2+)" RELATED [IUPAC:] synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+), ion" RELATED [ChemIDplus:] synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BLSRSXLJVJVBIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15121-26-3 "CAS Registry Number" xref: Gmelin:6864 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:35172 is_a: CHEBI:60240 [Term] id: CHEBI:49978 name: yttrium(2+) alt_id: CHEBI:33334 alt_id: CHEBI:49977 def: "A divalent metal cation that has formula Y." [] synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Y(2+)" RELATED [ChEBI:] synonym: "YTTRIUM ION" RELATED [PDBeChem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAJPZYFHSCFBCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:369730 "Gmelin Registry Number" xref: PDBeChem:Y1 "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:35104 name: strontium(2+) alt_id: CHEBI:34982 alt_id: CHEBI:49891 alt_id: CHEBI:33514 def: "A strontium cation that has formula Sr." [] synonym: "Sr(2+)" RELATED [UniProt:] synonym: "Strontium" RELATED [KEGG COMPOUND:] synonym: "Sr2+" RELATED [KEGG COMPOUND:] synonym: "STRONTIUM ION" RELATED [PDBeChem:] synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr(2+)" RELATED [IUPAC:] synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYYWQHXAPXYMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6868 "Gmelin Registry Number" xref: KEGG COMPOUND:C13884 "KEGG COMPOUND" xref: PDBeChem:SR "PDBeChem" xref: ChemIDplus:22537-39-9 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-39-9 "CAS Registry Number" is_a: CHEBI:39129 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:30502 name: beryllium(2+) def: "A beryllium cation that has formula Be." [] synonym: "beryllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Be(2+)" RELATED [IUPAC:] synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWOSZCQLSAMRQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6849 "Gmelin Registry Number" xref: ChemIDplus:22537-20-8 "CAS Registry Number" is_a: CHEBI:30412 is_a: CHEBI:39132 is_a: CHEBI:60240 [Term] id: CHEBI:53473 name: beryllium sulfate def: "A compound of beryllium and sulfate in which the ratio of beryllium (in the +2 oxidation state) to sulfate is 1:1." [] synonym: "Beryllium sulfate" EXACT [ChemIDplus:] synonym: "beryllium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "BeSO4" RELATED [NIST Chemistry WebBook:] synonym: "Beryllium sulphate" RELATED [ChemIDplus:] synonym: "BeO4S" RELATED FORMULA [ChEBI:] synonym: "[Be++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQHXBDOEECKORE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:2469014 "PubMed citation" xref: CiteXplore:11423174 "PubMed citation" xref: CiteXplore:8991630 "PubMed citation" xref: CiteXplore:18768897 "PubMed citation" xref: NIST Chemistry WebBook:13510-49-1 "CAS Registry Number" xref: Reaxys:13316867 "Reaxys Registry Number" xref: CiteXplore:11897645 "PubMed citation" xref: Gmelin:8296 "Gmelin Registry Number" xref: CiteXplore:16951350 "PubMed citation" xref: CiteXplore:18250483 "PubMed citation" xref: ChemIDplus:13510-49-1 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:30502 [Term] id: CHEBI:53502 name: beryllium sulfate tetrahydrate def: "A hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4." [] synonym: "Beryllium sulfate tetrahydrate" EXACT [ChemIDplus:] synonym: "beryllium sulfate tetrahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Beryllium sulphate tetrahydrate" RELATED [ChemIDplus:] synonym: "Beryllium monosulfate tetrahydrate" RELATED [ChemIDplus:] synonym: "Beryllium sulfate, tetrahydrate (1:1:4)" RELATED [ChemIDplus:] synonym: "beryllium sulfate--water (1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH8O8S" RELATED FORMULA [ChEBI:] synonym: "[Be++].O.O.O.O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMYTQPLZWDZFE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: ChemIDplus:7787-56-6 "CAS Registry Number" xref: Gmelin:38154 "Gmelin Registry Number" xref: Reaxys:16702373 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53473 [Term] id: CHEBI:37286 name: gadolinium(2+) def: "An elemental gadolinium that has formula Gd." [] synonym: "gadolinium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(2+)" RELATED [IUPAC:] synonym: "gadolinium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTDZAPQOTUWGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:336961 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:37317 name: lanthanum(2+) def: "A lanthanum molecular entity that has formula La." [] synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "La(2+)" RELATED [IUPAC:] synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRFPZGRQQKMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17246 "Gmelin Registry Number" is_a: CHEBI:37215 is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:60871 name: selenium(2+) def: "The selenium ion with two positive charges." [] synonym: "selenium dication" RELATED [ChEBI:] synonym: "Se2+" RELATED [SUBMITTER:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSBVGSNNPNWMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60250 is_a: CHEBI:30412 [Term] id: CHEBI:29108 name: calcium(2+) alt_id: CHEBI:22988 alt_id: CHEBI:48760 alt_id: CHEBI:3308 def: "A calcium cation that has formula Ca." [] synonym: "calcium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca(2+)" RELATED [UniProt:] synonym: "CALCIUM ION" RELATED [PDBeChem:] synonym: "Ca(2+)" RELATED [IUPAC:] synonym: "Ca2+" RELATED [KEGG COMPOUND:] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHPQYMZQTOCNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14127-61-8 "CAS Registry Number" xref: ChemIDplus:14127-61-8 "CAS Registry Number" xref: PDBeChem:CA "PDBeChem" xref: KEGG COMPOUND:C00076 "KEGG COMPOUND" is_a: CHEBI:39123 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:64205 name: calcium nitrate def: "Inorganic nitrate salt of calcium." [] synonym: "anhydrous calcium nitrate" RELATED [ChEBI:] synonym: "Nitric acid, calcium salt" RELATED [ChemIDplus:] synonym: "Lime nitrate" RELATED [ChemIDplus:] synonym: "Norwegian saltpeter" RELATED [ChemIDplus:] synonym: "Calcium(II) nitrate (1:2)" RELATED [ChemIDplus:] synonym: "calcium dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Norge saltpeter" RELATED [ChemIDplus:] synonym: "Saltpeter" RELATED [ChemIDplus:] synonym: "Lime saltpeter" RELATED [ChemIDplus:] synonym: "Calcium saltpeter" RELATED [ChemIDplus:] synonym: "Norway saltpeter" RELATED [ChemIDplus:] synonym: "CaN2O6" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCCIPPOKBCJFDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10124-37-5 "CAS Registry Number" xref: CiteXplore:14672118 "PubMed citation" xref: Reaxys:3565319 "Reaxys Registry Number" xref: CiteXplore:19594125 "PubMed citation" xref: CiteXplore:22360256 "PubMed citation" xref: Wikipedia:Calcium_nitrate "Wikipedia" xref: CiteXplore:22307899 "PubMed citation" xref: CiteXplore:15244341 "PubMed citation" xref: CiteXplore:14651109 "PubMed citation" xref: CiteXplore:13717848 "PubMed citation" xref: CiteXplore:18201926 "PubMed citation" xref: CiteXplore:13558529 "PubMed citation" xref: CiteXplore:13495183 "PubMed citation" relationship: has_part CHEBI:29108 is_a: CHEBI:51084 is_a: CHEBI:35156 [Term] id: CHEBI:35156 name: calcium salt synonym: "calcium salts" RELATED [ChEBI:] synonym: "Kalziumsalze" RELATED [ChEBI:] synonym: "Kalziumsalz" RELATED [ChEBI:] is_a: CHEBI:22985 is_a: CHEBI:36364 relationship: has_part CHEBI:29108 [Term] id: CHEBI:3311 name: calcium carbonate def: "A carbonate salt that has formula CO3.Ca." [] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Calciumcarbonat" RELATED [ChEBI:] synonym: "kohlensaurer Kalk" RELATED [ChEBI:] synonym: "Kalziumkarbonat" RELATED [ChEBI:] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "carbonate de calcium" RELATED [ChEBI:] synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus:] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonato de calcio" RELATED [ChEBI:] synonym: "CaCO3" RELATED [IUPAC:] synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:] synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTYYLEPIZMXCLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08129 "KEGG COMPOUND" xref: NIST Chemistry WebBook:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:471-34-1 "CAS Registry Number" xref: ChEMBL:774490 "ChEMBL COMPOUND" xref: ChemIDplus:471-34-1 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:46721 is_a: CHEBI:64708 [Term] id: CHEBI:46719 name: calcite synonym: "Kalzit" RELATED [ChEBI:] synonym: "Calcit" RELATED [ChEBI:] synonym: "calcite" EXACT [ChEBI:] synonym: "calcita" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13397-26-7 "CAS Registry Number" is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:52239 name: aragonite synonym: "Aragonit" RELATED [ChEBI:] synonym: "aragonite" EXACT [ChEBI:] synonym: "aragonita" RELATED [ChEBI:] synonym: "aragonito" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14791-73-2 "CAS Registry Number" is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:52241 name: vaterite synonym: "Vaterit" RELATED [ChEBI:] synonym: "vaterite" EXACT [ChEBI:] synonym: "mu-calcium carbonate" RELATED [ChEBI:] synonym: "mu-CaCO3" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:31338 name: calcium dibromide def: "A calcium salt that has formula Br2Ca." [] synonym: "Calcium bromide" RELATED [KEGG COMPOUND:] synonym: "CaBr2" RELATED [IUPAC:] synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Kalziumbromid" RELATED [ChEBI:] synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[Br-].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGEFECGEFUFIQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C13189 "KEGG COMPOUND" xref: ChemIDplus:7789-41-5 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:35433 name: calcium bis(dihydrogenphosphate) alt_id: CHEBI:34855 alt_id: CHEBI:32597 def: "A calcium salt that has formula CaH4O8P2." [] synonym: "Calcium biphosphate" RELATED [KEGG COMPOUND:] synonym: "Monocalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Monobasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "monocalcium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "Ca(H2PO4)2" RELATED [IUPAC:] synonym: "calcium superphosphate" RELATED [ChemIDplus:] synonym: "primary calcium phosphate" RELATED [ChemIDplus:] synonym: "acid calcium phosphate" RELATED [ChemIDplus:] synonym: "monocalcium orthophosphate" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "calcium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYRMJZQKEFZXMX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C13556 "KEGG COMPOUND" xref: ChemIDplus:7758-23-8 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:32598 name: calcium diphosphate def: "A calcium salt that has formula Ca2O7P2." [] synonym: "calcium diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca2P2O7" RELATED [IUPAC:] synonym: "calcium pyrophosphate" RELATED [ChEBI:] synonym: "diphosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "Ca2O7P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNWLZAGQLJVLR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35405-51-7 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:32596 name: calcium hydrogenphosphate def: "A calcium salt that has formula CaHO4P." [] synonym: "monocalcium acid phosphate" RELATED [ChemIDplus:] synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CaHPO4" RELATED [IUPAC:] synonym: "calcium hydrogen phosphate" RELATED [ChemIDplus:] synonym: "dibasic calcium phosphate" RELATED [ChemIDplus:] synonym: "secondary calcium phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "calcium phosphate dibasic anhydrous" RELATED [ChemIDplus:] synonym: "CaHO4P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFJGUQYACFECW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7757-93-9 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:4496 name: calcium hydrogenphosphate dihydrate def: "A calcium salt that has formula HO4P.2H2O.Ca." [] synonym: "CaHPO4.2H2O" RELATED [IUPAC:] synonym: "Dibasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Dibasic calcium phosphate dihydrate" RELATED [KEGG COMPOUND:] synonym: "phosphoric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "calcium monohydrogen phosphate dihydrate" RELATED [ChemIDplus:] synonym: "calcium hydrogenphosphate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4P.2H2O.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "CaH5O6P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAAHAAMILDNBPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C08135 "KEGG COMPOUND" xref: ChemIDplus:7789-77-7 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:31346 name: calcium sulfate def: "A calcium salt that has formula CaO4S." [] synonym: "anhydrous gypsum" RELATED [NIST Chemistry WebBook:] synonym: "calcium sulphate" RELATED [ChEBI:] synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:] synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CaSO4" RELATED [IUPAC:] synonym: "calcium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "Kalziumsulfat" RELATED [ChEBI:] synonym: "CaO4S" RELATED FORMULA [ChEBI:] synonym: "O4S.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OSGAYBCDTDRGGQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:7778-18-9 "CAS Registry Number" xref: ChemIDplus:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13194 "KEGG COMPOUND" is_a: CHEBI:35156 [Term] id: CHEBI:32583 name: calcium sulfate dihydrate def: "A calcium salt that has formula CaH4O6S." [] synonym: "calcium sulfate dihydrate" EXACT [IUPAC:] synonym: "sulfuric acid, calcium(2+) salt, dihydrate" RELATED [ChemIDplus:] synonym: "calcium(II) sulfate, dihydrate (1:1:2)" RELATED [ChemIDplus:] synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "CaSO4.2H2O" RELATED [IUPAC:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PASHVRUKOFIRIK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:7487 "Gmelin Registry Number" xref: ChemIDplus:10101-41-4 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 relationship: has_part CHEBI:31346 [Term] id: CHEBI:48838 name: gypsum synonym: "aljez" RELATED [ChEBI:] synonym: "gypsum" EXACT [ChemIDplus:] synonym: "gypsite" RELATED [ChemIDplus:] synonym: "yeso" RELATED [ChEBI:] synonym: "gypse" RELATED [ChEBI:] synonym: "Gips" RELATED [ChemIDplus:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] xref: Gmelin:1279356 "Gmelin Registry Number" xref: ChemIDplus:13397-24-5 "CAS Registry Number" xref: Gmelin:830889 "Gmelin Registry Number" xref: Gmelin:1419737 "Gmelin Registry Number" xref: Gmelin:17420 "Gmelin Registry Number" is_a: CHEBI:32583 [Term] id: CHEBI:48839 name: selenite gypsum is_a: CHEBI:48838 [Term] id: CHEBI:32584 name: calcium sulfate hemihydrate def: "A calcium salt that has formula Ca2H2S2O9." [] synonym: "Gipshalbhydrat" RELATED [ChEBI:] synonym: "gypsum hemihydrate" RELATED [ChemIDplus:] synonym: "calcium sulphate hemihydrate" RELATED [ChEBI:] synonym: "2CaSO4.H2O" RELATED [IUPAC:] synonym: "plaster of Paris" RELATED [ChemIDplus:] synonym: "calcium sulfate--water (2/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca2H2S2O9" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMBKNNSYQHRCA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26499-65-0 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:9679 name: tricalcium bis(phosphate) def: "A calcium salt that has formula Ca3O8P2." [] synonym: "Tricalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "tricalcium bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcigenol Simple" RELATED [ChemIDplus:] synonym: "calcium phosphate" RELATED [ChemIDplus:] synonym: "tribasic calcium phosphate" RELATED [ChemIDplus:] synonym: "Calcium phosphate tribasic" RELATED [KEGG COMPOUND:] synonym: "tricalcium orthophosphate" RELATED [ChemIDplus:] synonym: "tricalcium diphosphate" RELATED [ChemIDplus:] synonym: "Synthos" RELATED [KEGG COMPOUND:] synonym: "Ca3(PO4)2" RELATED [IUPAC:] synonym: "tertiary calcium phosphate" RELATED [ChemIDplus:] synonym: "calcium orthophosphate" RELATED [ChemIDplus:] synonym: "Ca3O8P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QORWJWZARLRLPR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08136 "KEGG COMPOUND" xref: ChemIDplus:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:7758-87-4 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:35437 name: calcium difluoride def: "A calcium salt that has formula CaF2." [] synonym: "fluorite" RELATED [NIST Chemistry WebBook:] synonym: "CaF2" RELATED [IUPAC:] synonym: "Kalziumfluorid" RELATED [ChEBI:] synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium fluoride" RELATED [ChemIDplus:] synonym: "Kalziumdifluorid" RELATED [ChEBI:] synonym: "CaF2" RELATED FORMULA [ChEBI:] synonym: "[F-].[F-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WUKWITHWXAAZEY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7789-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-75-5 "CAS Registry Number" xref: Gmelin:18380 "Gmelin Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:3310 name: calcium acetate def: "The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces." [] synonym: "calcium diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium ethanoate" RELATED [ChEBI:] synonym: "brown acetate of lime" RELATED [ChemIDplus:] synonym: "Ca(OAc)2" RELATED [ChEBI:] synonym: "lime pyrolignite" RELATED [ChemIDplus:] synonym: "acetate of lime" RELATED [ChemIDplus:] synonym: "lime acetate" RELATED [ChemIDplus:] synonym: "gray acetate of lime" RELATED [ChemIDplus:] synonym: "calcium(II) acetate" RELATED [ChEBI:] synonym: "C4H6CaO4" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:774751 "ChEMBL COMPOUND" xref: KEGG DRUG:D00931 "KEGG DRUG" xref: Gmelin:22320 "Gmelin Registry Number" xref: KEGG DRUG:62-54-4 "CAS Registry Number" xref: DrugBank:DB00258 "DrugBank" xref: Beilstein:3692527 "Beilstein Registry Number" xref: ChemIDplus:62-54-4 "CAS Registry Number" xref: NIST Chemistry WebBook:62-54-4 "CAS Registry Number" is_a: CHEBI:35156 relationship: has_part CHEBI:30089 [Term] id: CHEBI:59199 name: calcium acetate monohydrate def: "The monohydrate of calcium acetate." [] synonym: "calcium diacetate monohydrate" RELATED [ChEBI:] synonym: "calcium acetate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium acetate" RELATED [KEGG DRUG:] synonym: "calcium acetate hydrate (1:2:1)" RELATED [IUPAC:] synonym: "Ca(OAc)2.H2O" RELATED [ChEBI:] synonym: "C4H8CaO5" RELATED FORMULA [ChEBI:] synonym: "O.[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQKKWWCELHKGKB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5743-26-0 "CAS Registry Number" xref: KEGG DRUG:D02257 "KEGG DRUG" xref: DrugBank:DB00258 "DrugBank" xref: Gmelin:44753 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:3310 relationship: has_role CHEBI:38161 [Term] id: CHEBI:3314 name: calcium glucoheptonate def: "The calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia." [] synonym: "calcium glucoheptonate (1:2)" RELATED [ChemIDplus:] synonym: "glucoheptonato calcico" RELATED INN [ChemIDplus:] synonym: "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]" RELATED [ChEBI:] synonym: "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]" RELATED [IUPAC:] synonym: "calcii glucoheptonas" RELATED INN [ChemIDplus:] synonym: "calcium glucoheptonate" RELATED INN [KEGG DRUG:] synonym: "calcium bis[(2xi)-D-glycero-D-ido-heptonate]" RELATED [ChEBI:] synonym: "calcium (2xi)-D-gluco-heptonate" RELATED [ChEBI:] synonym: "calcium (2xi)-D-gluco-heptonate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "glucoheptonate de calcium" RELATED INN [ChemIDplus:] synonym: "calcium gluceptate" RELATED [KEGG DRUG:] synonym: "C14H26CaO16" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29039-00-7 "CAS Registry Number" xref: DrugBank:DB00326 "DrugBank" xref: KEGG DRUG:D00934 "KEGG DRUG" is_a: CHEBI:35156 relationship: has_part CHEBI:59200 [Term] id: CHEBI:5010 name: fenoprofen calcium (anhydrous) def: "The anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis." [] synonym: "calcium 2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "fenoprofen calcium anhydrous" RELATED [ChemIDplus:] synonym: "calcium alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "calcium bis[2-(3-phenoxyphenyl)propanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenprofen calcium" RELATED [KEGG COMPOUND:] synonym: "calcium 2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:] synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "anhydrous fenoprofen calcium" RELATED [ChEBI:] synonym: "C30H26CaO6" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHUXSAWXWSTUOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02539 "KEGG COMPOUND" xref: Reaxys:6029012 "Reaxys Registry Number" xref: ChemIDplus:34597-40-5 "CAS Registry Number" is_a: CHEBI:35156 relationship: has_part CHEBI:60566 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 [Term] id: CHEBI:5005 name: fenoprofen calcium def: "The dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding." [] synonym: "fenoprofen calcium dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium salt dihydrate" RELATED [ChemIDplus:] synonym: "calcium 2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "fenoprofen calcium 2H2O" RELATED [ChEBI:] synonym: "calcium alpha-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium (+-)--phenoxyhydratropate dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium" RELATED INN [ChEBI:] synonym: "(+-)-alpha-methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium hydrate" RELATED [DrugBank:] synonym: "calcium 2-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate dihydrate" RELATED [ChEBI:] synonym: "C30H30CaO8" RELATED FORMULA [ChEBI:] synonym: "O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LZPBLUATTGKZBH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00968 "KEGG DRUG" xref: Reaxys:7614244 "Reaxys Registry Number" xref: KEGG DRUG:53746-45-5 "CAS Registry Number" xref: ChemIDplus:53746-45-5 "CAS Registry Number" xref: DrugBank:DB00573 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:5010 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35481 [Term] id: CHEBI:31336 name: calcium glycerophosphate def: "An organic calcium salt having glycerol 2-phosphate(2-) as the counterion." [] synonym: "Calcium beta-glycerophosphate" RELATED [KEGG COMPOUND:] synonym: "beta-glycerophosphoric acid calcium salt" RELATED [ChEBI:] synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt" RELATED [ChemIDplus:] synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcium Glycerophosphate" EXACT [KEGG COMPOUND:] synonym: "calcium beta-glycerophosphate" RELATED [ChEBI:] synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt" RELATED [ChemIDplus:] synonym: "C3H7CaO6P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OCC(CO)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHRFSOMMCWGSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:27214-00-2 "CAS Registry Number" xref: KEGG COMPOUND:C12935 "KEGG COMPOUND" xref: Reaxys:3744916 "Reaxys Registry Number" xref: ChemIDplus:27214-00-2 "CAS Registry Number" xref: KEGG DRUG:D01488 "KEGG DRUG" is_a: CHEBI:35156 relationship: has_part CHEBI:58083 [Term] id: CHEBI:64301 name: calcium cyanamide def: "The calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen" [] synonym: "calcium methanediylidenediazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrogen lime" RELATED [ChemIDplus:] synonym: "Cyanamide, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "Lime nitrogen" RELATED [ChemIDplus:] synonym: "Lime-nitrogen" RELATED [ChemIDplus:] synonym: "methanediimine, calcium salt (1:1)" RELATED [ChEBI:] synonym: "calcium carbimide" RELATED INN [ChemIDplus:] synonym: "carbimide calcique" RELATED INN [ChemIDplus:] synonym: "carbimida calcica" RELATED INN [ChemIDplus:] synonym: "Cyanamide calcique" RELATED [ChemIDplus:] synonym: "CCaN2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[N-]=C=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN2.Ca/c2-1-3;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFXBBAEXORJNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Calcium cyanamide "Wikipedia" xref: Reaxys:3690962 "Reaxys Registry Number" xref: ChemIDplus:156-62-7 "CAS Registry Number" is_a: CHEBI:35156 relationship: has_part CHEBI:64302 relationship: has_role CHEBI:33287 [Term] id: CHEBI:18420 name: magnesium(2+) alt_id: CHEBI:6635 alt_id: CHEBI:25112 alt_id: CHEBI:13379 alt_id: CHEBI:49736 def: "A magnesium cation that has formula Mg." [] synonym: "magnesium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg(2+)" RELATED [UniProt:] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus:] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg2+" RELATED [KEGG COMPOUND:] synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg(2+)" RELATED [IUPAC:] synonym: "MAGNESIUM ION" RELATED [PDBeChem:] synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVVSXFLKOJNIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-22-0 "CAS Registry Number" xref: Gmelin:6857 "Gmelin Registry Number" xref: KEGG COMPOUND:C00305 "KEGG COMPOUND" xref: PDBeChem:MG "PDBeChem" is_a: CHEBI:39127 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:48828 name: cobalt(2+) alt_id: CHEBI:48827 alt_id: CHEBI:23337 def: "A cobalt cation that has formula Co." [] synonym: "Co(2+)" RELATED [UniProt:] synonym: "COBALT (II) ION" RELATED [PDBeChem:] synonym: "cobalt(II) cation" RELATED [ChEBI:] synonym: "Co2+" RELATED [ChEBI:] synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(2+) ion" RELATED [ChEBI:] synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous ion" RELATED [ChEBI:] synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJKHNWPARRRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:187048 "ChEMBL COMPOUND" xref: PDBeChem:CO "PDBeChem" xref: ChemIDplus:22541-53-3 "CAS Registry Number" xref: Gmelin:6853 "Gmelin Registry Number" is_a: CHEBI:60240 is_a: CHEBI:23336 is_a: CHEBI:30412 [Term] id: CHEBI:53470 name: cobalt(2+) sulfate def: "A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1." [] synonym: "Cobalt monosulfate" RELATED [ChemIDplus:] synonym: "cobalt(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt Brown" RELATED [ChemIDplus:] synonym: "Cobalt sulfate" RELATED [ChemIDplus:] synonym: "CoSO4" RELATED [ChemIDplus:] synonym: "Cobaltous sulfate" RELATED [ChemIDplus:] synonym: "Cobalt(II) sulfate" RELATED [ChemIDplus:] synonym: "Cobalt (2+) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "CoO4S" RELATED FORMULA [ChEBI:] synonym: "[Co++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVIXTQDYHMGHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:270126 "Gmelin Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:8292 "Gmelin Registry Number" xref: ChemIDplus:10124-43-3 "CAS Registry Number" xref: Gmelin:268815 "Gmelin Registry Number" xref: Gmelin:270959 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10124-43-3 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:48828 [Term] id: CHEBI:29036 name: copper(2+) alt_id: CHEBI:23380 alt_id: CHEBI:20882 alt_id: CHEBI:49550 def: "A copper cation that has formula Cu." [] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus:] synonym: "Cu(2+)" RELATED [UniProt:] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" RELATED [ChEBI:] synonym: "cupric ion" RELATED [ChEBI:] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu2+" RELATED [ChEBI:] synonym: "Cu(II)" RELATED [ChEBI:] synonym: "COPPER (II) ION" RELATED [PDBeChem:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPVYNHNXODAKFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15158-11-9 "CAS Registry Number" xref: Gmelin:6855 "Gmelin Registry Number" xref: ChEMBL:187251 "ChEMBL COMPOUND" xref: PDBeChem:CU "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:23378 is_a: CHEBI:30412 [Term] id: CHEBI:23414 name: copper(2+) sulfate def: "A metal sulfate compound having copper(2+) as the counterion." [] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper sulfate" RELATED [ChemIDplus:] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus:] synonym: "CuSO4" RELATED [IUPAC:] synonym: "Cupric sulfate" RELATED [ChemIDplus:] synonym: "CuO4S" RELATED FORMULA [ChEBI:] synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARUVKPQLZAKDPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-98-7 "CAS Registry Number" xref: Wikipedia:Cupric_Sulfate "Wikipedia" xref: Gmelin:8294 "Gmelin Registry Number" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:10469300 "PubMed citation" relationship: has_part CHEBI:29036 is_a: CHEBI:51336 [Term] id: CHEBI:31440 name: copper(2+) sulfate pentahydrate alt_id: CHEBI:370227 def: "The pentahydrate of copper(2+) sulfate." [] synonym: "CuSO4.5H2O" RELATED [IUPAC:] synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "copper(II) sulfate, pentahydrate" RELATED [ChemIDplus:] synonym: "Cupric sulfate" RELATED [KEGG COMPOUND:] synonym: "copper(2+) sulfate (1:1) pentahydrate" RELATED [ChemIDplus:] synonym: "copper(2+) sulfate pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "CuSO4" RELATED [ChEMBL:] synonym: "O4S.Cu.5H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CuO4S.5H2O" RELATED FORMULA [ChEBI:] synonym: "[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZCCFEFSEZPSOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-99-8 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: KEGG COMPOUND:C12279 "KEGG COMPOUND" xref: ChEMBL:3351847 "PubMed citation" relationship: has_part CHEBI:23414 is_a: CHEBI:35505 is_a: CHEBI:51336 relationship: has_part CHEBI:121741 [Term] id: CHEBI:121741 name: copper sulphate(5.H2O) is_a: CHEBI:51336 relationship: has_part CHEBI:29036 [Term] id: CHEBI:29033 name: iron(2+) alt_id: CHEBI:34754 alt_id: CHEBI:13321 alt_id: CHEBI:24876 alt_id: CHEBI:13319 alt_id: CHEBI:21129 alt_id: CHEBI:49599 def: "An iron cation that has formula Fe." [] synonym: "iron ion(2+)" RELATED [ChemIDplus:] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(2+)" RELATED [UniProt:] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2+" RELATED [KEGG COMPOUND:] synonym: "Fe(II)" RELATED [KEGG COMPOUND:] synonym: "Ferrous ion" RELATED [KEGG COMPOUND:] synonym: "Iron(2+)" EXACT [KEGG COMPOUND:] synonym: "FE (II) ION" RELATED [PDBeChem:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWYNVVGOOAEACU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15438-31-0 "CAS Registry Number" xref: Gmelin:6845 "Gmelin Registry Number" xref: KEGG COMPOUND:C14818 "KEGG COMPOUND" xref: PDBeChem:FE2 "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:24875 is_a: CHEBI:30412 [Term] id: CHEBI:29035 name: manganese(2+) alt_id: CHEBI:49749 alt_id: CHEBI:25156 alt_id: CHEBI:21435 def: "A manganese cation that has formula Mn." [] synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II)" RELATED [ChemIDplus:] synonym: "Mn(2+)" RELATED [UniProt:] synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus:] synonym: "manganous ion" RELATED [ChemIDplus:] synonym: "MANGANESE (II) ION" RELATED [PDBeChem:] synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WAEMQWOKJMHJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16397-91-4 "CAS Registry Number" xref: Gmelin:6858 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16397-91-4 "CAS Registry Number" xref: PDBeChem:MN "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:30412 is_a: CHEBI:25155 [Term] id: CHEBI:16793 name: mercury(2+) alt_id: CHEBI:5714 alt_id: CHEBI:13370 alt_id: CHEBI:25200 alt_id: CHEBI:49640 alt_id: CHEBI:25199 def: "A mercury cation that has formula Hg." [] synonym: "Hg(2+)" RELATED [IUPAC:] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg(2+)" RELATED [UniProt:] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2+" RELATED [KEGG COMPOUND:] synonym: "mercury(II)" RELATED [ChEBI:] synonym: "MERCURY (II) ION" RELATED [PDBeChem:] synonym: "mercuric ion" RELATED [ChEBI:] synonym: "mercury(II) cation" RELATED [ChEBI:] synonym: "mercury(2+) ion" RELATED [ChEBI:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQPIGGFYSBELGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00703 "KEGG COMPOUND" xref: ChEBI:c0096 "UM-BBD compID" xref: PDBeChem:HG "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:25197 is_a: CHEBI:30412 [Term] id: CHEBI:49786 name: nickel(2+) alt_id: CHEBI:49785 alt_id: CHEBI:25517 def: "An ion of nickel carrying a double positive charge." [] synonym: "Ni(2+)" RELATED [UniProt:] synonym: "NICKEL (II) ION" RELATED [PDBeChem:] synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus:] synonym: "nickelous ion" RELATED [ChEBI:] synonym: "Ni2+" RELATED [KEGG COMPOUND:] synonym: "Ni(2+)" RELATED [IUPAC:] synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEQPNABPJHWNSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:187047 "ChEMBL COMPOUND" xref: CiteXplore:20456924 "PubMed citation" xref: PDBeChem:NI "PDBeChem" xref: Gmelin:6859 "Gmelin Registry Number" xref: ChemIDplus:14701-22-5 "CAS Registry Number" is_a: CHEBI:60240 is_a: CHEBI:25516 is_a: CHEBI:30412 [Term] id: CHEBI:53001 name: nickel sulfate def: "A metal sulfate compound having nickel(2+) as the counterion." [] synonym: "Nickel sulfate" EXACT [ChemIDplus:] synonym: "nickel(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel sulfate(1:1)" RELATED [ChemIDplus:] synonym: "Nickel sulphate" RELATED [ChemIDplus:] synonym: "NiSO4" RELATED [IUPAC:] synonym: "Nickel(II) sulfate (1:1)" RELATED [ChemIDplus:] synonym: "nickel(II) sulfate" RELATED [IUPAC:] synonym: "NiO4S" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGQLOGILCSXPEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:10444250 "PubMed citation" xref: CiteXplore:8991630 "PubMed citation" xref: CiteXplore:11851891 "PubMed citation" xref: CiteXplore:1694310 "PubMed citation" xref: CiteXplore:2415590 "PubMed citation" xref: CiteXplore:10444249 "PubMed citation" xref: Reaxys:11329960 "Reaxys Registry Number" xref: ChemIDplus:7786-81-4 "CAS Registry Number" xref: CiteXplore:2477914 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:2026136 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:10975816 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:14634084 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:7687268 "PubMed citation" xref: NIST Chemistry WebBook:7786-81-4 "CAS Registry Number" xref: Gmelin:8299 "Gmelin Registry Number" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:8891004 "PubMed citation" is_a: CHEBI:51336 relationship: has_part CHEBI:49786 relationship: has_role CHEBI:50904 [Term] id: CHEBI:53437 name: nickel sulfate hexahydrate def: "The hexahydrate of nickel sulfate." [] synonym: "nickel(2+) sulfate--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel sulfate hexahydrate" EXACT [ChemIDplus:] synonym: "Nickel sulphate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(2+) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(II) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel monosulfate hexahydrate" RELATED [ChemIDplus:] synonym: "NiO4S.6H2O" RELATED FORMULA [ChEBI:] synonym: "H12NiO10S" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RRIWRJBSCGCBID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Gmelin:22317 "Gmelin Registry Number" xref: CiteXplore:12756270 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: ChemIDplus:10101-97-0 "CAS Registry Number" xref: CiteXplore:14734778 "PubMed citation" is_a: CHEBI:35505 relationship: has_part CHEBI:53001 [Term] id: CHEBI:53504 name: nickel sulfate heptahydrate def: "A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7." [] synonym: "Nickel(2+) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "Nickel(II) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "nickel(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "H14NiO11S" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGKAGKFVPCOHQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10101-98-1 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:10712 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53001 [Term] id: CHEBI:29105 name: zinc(2+) alt_id: CHEBI:49982 alt_id: CHEBI:49972 alt_id: CHEBI:27368 alt_id: CHEBI:10113 def: "A zinc cation that has formula Zn." [] synonym: "Zn(2+)" RELATED [UniProt:] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus:] synonym: "ZINC ION" RELATED [PDBeChem:] synonym: "Zn2+" RELATED [KEGG COMPOUND:] synonym: "Zn(2+)" RELATED [IUPAC:] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc cation" RELATED [IUPAC:] synonym: "Zn(II)" RELATED [KEGG COMPOUND:] synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTFCDOFLOPIGGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23713-49-7 "CAS Registry Number" xref: Gmelin:6869 "Gmelin Registry Number" xref: PDBeChem:ZN "PDBeChem" xref: KEGG COMPOUND:C00038 "KEGG COMPOUND" is_a: CHEBI:60240 is_a: CHEBI:63056 is_a: CHEBI:30412 [Term] id: CHEBI:25213 name: metal cation synonym: "metal cation" EXACT [UniProt:] synonym: "metal cations" RELATED [ChEBI:] is_a: CHEBI:23906 is_a: CHEBI:36915 [Term] id: CHEBI:33504 name: alkali metal cation synonym: "alkali metal cations" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:49713 name: lithium(1+) alt_id: CHEBI:49711 alt_id: CHEBI:30143 def: "An alkali metal cation that has formula Li." [] synonym: "Li(+)" RELATED [UniProt:] synonym: "LITHIUM ION" RELATED [PDBeChem:] synonym: "Li(+)" RELATED [IUPAC:] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus:] synonym: "lithium cation" RELATED [NIST Chemistry WebBook:] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium, ion" RELATED [NIST Chemistry WebBook:] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBGRARXTFLTSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17341-24-1 "CAS Registry Number" xref: Gmelin:15205 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17341-24-1 "CAS Registry Number" xref: PDBeChem:LI "PDBeChem" is_a: CHEBI:60242 is_a: CHEBI:25414 is_a: CHEBI:33504 [Term] id: CHEBI:53474 name: lithium sulfate def: "A metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1." [] synonym: "dilithium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium sulfate" EXACT [KEGG DRUG:] synonym: "Lithium sulphate" RELATED [ChemIDplus:] synonym: "Lithiophor" RELATED [NIST Chemistry WebBook:] synonym: "Dilthium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "Li2SO4" RELATED [NIST Chemistry WebBook:] synonym: "Li2O4S" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INHCSSUBVCNVSK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:2469014 "PubMed citation" xref: Gmelin:6364 "Gmelin Registry Number" xref: CiteXplore:8991630 "PubMed citation" xref: KEGG DRUG:10377-48-7 "CAS Registry Number" xref: KEGG DRUG:D08137 "KEGG DRUG" xref: Reaxys:11242643 "Reaxys Registry Number" xref: ChemIDplus:10377-48-7 "CAS Registry Number" xref: NIST Chemistry WebBook:10377-48-7 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:49713 relationship: has_role CHEBI:35469 [Term] id: CHEBI:29101 name: sodium(1+) alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "A monoatomic monocation obtained from sodium." [] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)" RELATED [UniProt:] synonym: "SODIUM ION" RELATED [PDBeChem:] synonym: "Na+" RELATED [KEGG COMPOUND:] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)" RELATED [IUPAC:] synonym: "Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKNQFGJONOIPTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17341-25-2 "CAS Registry Number" xref: Gmelin:15196 "Gmelin Registry Number" xref: ChemIDplus:17341-25-2 "CAS Registry Number" xref: PDBeChem:NA "PDBeChem" xref: KEGG COMPOUND:C01330 "KEGG COMPOUND" is_a: CHEBI:33504 is_a: CHEBI:37246 is_a: CHEBI:60242 is_a: CHEBI:25414 [Term] id: CHEBI:26714 name: sodium salt def: "Any alkali metal salt having sodium(1+) as the cation." [] synonym: "Natriumsalz" RELATED [ChEBI:] synonym: "Natriumsalze" RELATED [ChEBI:] synonym: "sodium salts" RELATED [ChEBI:] is_a: CHEBI:26712 is_a: CHEBI:35479 relationship: has_part CHEBI:29101 [Term] id: CHEBI:37586 name: sodium phosphate synonym: "sodium phosphate" EXACT [ChemIDplus:] synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphates" RELATED [ChEBI:] synonym: "sodium salt of phosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:7632-05-5 "CAS Registry Number" is_a: CHEBI:24838 is_a: CHEBI:26714 [Term] id: CHEBI:37585 name: sodium dihydrogenphosphate def: "A sodium phosphate that has formula H2NaO4P." [] synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, monosodium salt" RELATED [ChemIDplus:] synonym: "monosodium phosphate" RELATED [ChemIDplus:] synonym: "NaH2PO4" RELATED [IUPAC:] synonym: "sodium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "sodium dihydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium phosphate monobasic anhydrous" RELATED [ChemIDplus:] synonym: "H2NaO4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPJDKMHJJGVTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7558-80-7 "CAS Registry Number" xref: Gmelin:12533 "Gmelin Registry Number" xref: ChEMBL:411242 "ChEMBL COMPOUND" xref: ChemIDplus:7558-80-7 "CAS Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:34683 name: disodium hydrogenphosphate def: "A sodium phosphate that has formula HNa2O4P." [] synonym: "disodium monohydrogen phosphate" RELATED [ChemIDplus:] synonym: "Disodium phosphate" RELATED [KEGG COMPOUND:] synonym: "disodium hydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2HPO4" RELATED [ChEBI:] synonym: "disodium acid orthophosphate" RELATED [ChemIDplus:] synonym: "Dibasic sodium phosphate" RELATED [KEGG COMPOUND:] synonym: "HNa2O4P" RELATED FORMULA [ChEBI:] synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNIILDVGGAEEIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:33547 "Gmelin Registry Number" xref: KEGG COMPOUND:C13558 "KEGG COMPOUND" xref: KEGG COMPOUND:7558-79-4 "CAS Registry Number" xref: ChemIDplus:7558-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7558-79-4 "CAS Registry Number" xref: ChEMBL:236282 "ChEMBL COMPOUND" is_a: CHEBI:37586 [Term] id: CHEBI:37583 name: trisodium phosphate def: "A sodium phosphate that has formula Na3O4P." [] synonym: "tribasic sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate, tribasic" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:] synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "tertiary sodium phosphate" RELATED [ChemIDplus:] synonym: "tertiaeres Natriumphosphat(V)" RELATED [ChEBI:] synonym: "tribasic sodium phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid trisodium salt" RELATED [ChemIDplus:] synonym: "Na3PO4" RELATED [IUPAC:] synonym: "Trinatriumphosphat" RELATED [ChemIDplus:] synonym: "Na3O4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYFMWSXOAZQYPI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7601-54-9 "CAS Registry Number" xref: ChEMBL:411291 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7601-54-9 "CAS Registry Number" xref: Gmelin:13228 "Gmelin Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:38700 name: organic sodium salt synonym: "organic sodium salts" RELATED [ChEBI:] synonym: "organic sodium salt" EXACT [ChEBI:] is_a: CHEBI:26714 is_a: CHEBI:24868 [Term] id: CHEBI:29377 name: sodium carbonate def: "A carbonate salt that has formula CNa2O3." [] synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2CO3" RELATED [IUPAC:] synonym: "Natriumkarbonat" RELATED [ChEBI:] synonym: "disodium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNa2O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBYLPFSWZWCQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:411503 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:497-19-8 "CAS Registry Number" xref: ChemIDplus:497-19-8 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:46721 [Term] id: CHEBI:35863 name: monosodium aurothiomalate def: "An organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion." [] synonym: "sodium [2-(sulfanyl-kappaS)butanedioato(2-)]aurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4AuNaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OC(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTEMOXGFFHXNNS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:1178492 "ChEMBL COMPOUND" xref: Gmelin:1211734 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:5516 name: sodium aurothiomalate def: "A variable mixture of the mono- and di-sodium salts of aurothiomalic acid." [] synonym: "Myochrysine (TN)" RELATED [KEGG DRUG:] synonym: "Gold sodium thiomalate" RELATED [KEGG DRUG:] synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:] xref: ChemIDplus:12244-57-4 "CAS Registry Number" xref: CiteXplore:445303 "PubMed citation" xref: KEGG DRUG:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:D00992 "KEGG DRUG" relationship: has_role CHEBI:35842 is_a: CHEBI:33971 relationship: has_part CHEBI:35863 relationship: has_part CHEBI:35864 is_a: CHEBI:38700 [Term] id: CHEBI:38699 name: sodium fluoroacetate def: "An organic sodium salt that has formula C2H2FNaO2." [] synonym: "sodium monofluoroacetate" RELATED [ChemIDplus:] synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumfluoracetat" RELATED [ChemIDplus:] synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFYQVQAXANWJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:470376 "Gmelin Registry Number" xref: Beilstein:3915223 "Beilstein Registry Number" xref: ChEMBL:393569 "ChEMBL COMPOUND" xref: ChemIDplus:62-74-8 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:18172 relationship: has_role CHEBI:33288 [Term] id: CHEBI:35864 name: disodium aurothiomalate def: "An organic monosodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion." [] synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2[Au(thiomalate)]" RELATED [ChEBI:] synonym: "disodium thiomalato-S-gold(I)" RELATED [ChEBI:] synonym: "gold sodium thiomalate" RELATED [ChEBI:] synonym: "sodium aurothiomalate" RELATED [ChEBI:] synonym: "disodium thiomalato-S-aurate(I)" RELATED [ChEBI:] synonym: "sodium aurum(I) thiomalate" RELATED [ChEBI:] synonym: "[(1,2-dicarboxyethyl)thio]gold disodium salt" RELATED [ChEBI:] synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VXIHRIQNJCRFQX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1268392 "Gmelin Registry Number" xref: ChEMBL:408918 "ChEMBL COMPOUND" xref: Gmelin:1308855 "Gmelin Registry Number" xref: Reaxys:14647662 "Reaxys Registry Number" is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:22868 name: bile salt def: "A sodium salt of the conjugate of any bile acid with either glycine or taurine." [] synonym: "bile salts" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:38700 [Term] id: CHEBI:36273 name: sodium glycocholate def: "A bile salt that has formula C26H42NNaO6." [] synonym: "glycocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium glycocholate" EXACT [ChemIDplus:] synonym: "glycocholate sodium" RELATED [ChemIDplus:] synonym: "monosodium glycocholic acid" RELATED [ChemIDplus:] synonym: "N-choloylglycine, monosodium salt" RELATED [ChemIDplus:] synonym: "glycocholate sodium salt" RELATED [ChemIDplus:] synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42NNaO6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OABYVIYXWMZFFJ-ZUHYDKSRSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:863-57-0 "CAS Registry Number" xref: Beilstein:3854517 "Beilstein Registry Number" is_a: CHEBI:22868 relationship: has_part CHEBI:29746 [Term] id: CHEBI:36276 name: sodium taurocholate def: "A bile salt that has formula C26H44NNaO7S." [] synonym: "taurocholate sodium" RELATED [ChemIDplus:] synonym: "taurocholate sodium salt" RELATED [ChemIDplus:] synonym: "taurocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium taurocholate" EXACT [ChemIDplus:] synonym: "monosodium N-choloyltaurinate" RELATED [ChemIDplus:] synonym: "C26H44NNaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJWGJBVLPIOOH-IZYKLYLVSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145-42-6 "CAS Registry Number" xref: ChEMBL:569513 "ChEMBL COMPOUND" xref: Beilstein:3901620 "Beilstein Registry Number" is_a: CHEBI:22868 relationship: has_part CHEBI:36257 [Term] id: CHEBI:30058 name: sodium dicyanoaurate(1-) def: "An organic sodium salt that has formula C2AuN2Na." [] synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanoaurate" RELATED [ChemIDplus:] synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na[Au(CN)2]" RELATED [IUPAC:] synonym: "sodium gold(I) cyanide" RELATED [ChemIDplus:] synonym: "sodium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "sodium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Au.Na/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYSFIGTWNEYKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1431729 "Gmelin Registry Number" xref: ChemIDplus:15280-09-8 "CAS Registry Number" relationship: has_part CHEBI:49491 is_a: CHEBI:38700 [Term] id: CHEBI:26711 name: sodium cholate def: "A cholate salt that has formula C24H39NaO5." [] synonym: "sodium cholate" EXACT [ChemIDplus:] synonym: "sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "C24H39NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRHMKIHPTBHXPF-TUJRSCDTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4289807 "Beilstein Registry Number" xref: ChemIDplus:361-09-1 "CAS Registry Number" xref: ChEMBL:945267 "ChEMBL COMPOUND" is_a: CHEBI:23169 is_a: CHEBI:38700 [Term] id: CHEBI:34659 name: sodium cyanotriphenylborate def: "A tetraorganoborate salt that has formula C19H15BN.Na." [] synonym: "Cyanotriphenylborate" RELATED [KEGG COMPOUND:] synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (cyano-C)triphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium cyanotriphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cesignost" RELATED [ChemIDplus:] synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLQNWKYDWFECJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14568-16-2 "CAS Registry Number" xref: ChemIDplus:14568-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C13721 "KEGG COMPOUND" xref: Gmelin:245189 "Gmelin Registry Number" xref: Beilstein:3794683 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:38895 is_a: CHEBI:50935 [Term] id: CHEBI:32954 name: sodium acetate def: "An organic sodium salt that has formula C2H3NaO2." [] synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumazetat" RELATED [ChEBI:] synonym: "sodium acetate anhydrous" RELATED [ChemIDplus:] synonym: "anhydrous sodium acetate" RELATED [ChemIDplus:] synonym: "acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMHLLURERBWHNL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3595639 "Beilstein Registry Number" xref: Wikipedia:Sodium_Acetate "Wikipedia" xref: ChEMBL:404383 "ChEMBL COMPOUND" xref: Gmelin:20502 "Gmelin Registry Number" xref: ChemIDplus:127-09-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:30089 [Term] id: CHEBI:32138 name: sodium acetate trihydrate def: "A hydrate that has formula C2H3O2.Na.3H2O." [] synonym: "sodium acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium acetate trihydrate" EXACT [KEGG COMPOUND:] synonym: "C2H3O2.Na.3H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H9NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRVGWHSXIMRAB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6131-90-4 "CAS Registry Number" xref: ChemIDplus:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C13247 "KEGG COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:32954 [Term] id: CHEBI:39470 name: disodium alpha-D,alpha-D-digalacturonate def: "An organic sodium salt that has formula C12H16Na2O13." [] synonym: "disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16Na2O13" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTIXLLFKQPXXAX-QMLOBEDSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:39470 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39473 [Term] id: CHEBI:46692 name: eritoran tetrasodium def: "A lipid As that has formula C66H122N2Na4O19P2." [] synonym: "tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "E5564" RELATED [KEGG DRUG:] synonym: "C66H122N2Na4O19P2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:D04043 "KEGG DRUG" xref: ChemIDplus:185954-98-7 "CAS Registry Number" is_a: CHEBI:25051 is_a: CHEBI:38700 [Term] id: CHEBI:39077 name: eosin b def: "An organic sodium salt that has formula C10H8Br2N2O9.2Na." [] synonym: "Saffrosine" RELATED [ChemIDplus:] synonym: "C.I. Acid Red 91" RELATED [ChemIDplus:] synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [ChemIDplus:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt" RELATED [ChemIDplus:] synonym: "Dibromodinitrofluorescein sodium" RELATED [ChemIDplus:] synonym: "C10H8Br2N2O9.2Na" RELATED FORMULA [ChemIDplus:] synonym: "[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br2N2O9.2Na/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20;;/h1-6,25-26H;;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QGAYMQGSQUXCQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:548-24-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:38700 [Term] id: CHEBI:46758 name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate def: "A N-(sulfoalkyl)piperazine that has formula C8H17N2NaO4S." [] synonym: "4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate" RELATED [ChemIDplus:] synonym: "C8H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDZTWEVXRGYCFV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75277-39-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:46757 is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:4509 name: diclofenac sodium def: "The sodium salt of diclofenac." [] synonym: "sodium diclofenac" RELATED [ChemIDplus:] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt" RELATED [ChemIDplus:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPHWPUGNDIVLNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00586 "DrugBank" xref: ChemIDplus:15307-79-6 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: Beilstein:3581138 "Beilstein Registry Number" xref: ChEMBL:223693 "ChEMBL COMPOUND" xref: KEGG DRUG:D00904 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:48311 [Term] id: CHEBI:8070 name: phenobarbital sodium def: "A barbiturate." [] synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium phenobarbital" RELATED [ChemIDplus:] synonym: "Sodium phenobarbitone" RELATED [ChemIDplus:] synonym: "Sodium phenobarbiturate" RELATED [ChemIDplus:] synonym: "Phenyl-aethyl-barbitursaeure natrium" RELATED [ChemIDplus:] synonym: "Luminal sodium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "phenobarbital sodique" RELATED INN [ChemIDplus:] synonym: "Phenobarbital sodium salt" RELATED [ChemIDplus:] synonym: "Sodium luminal" RELATED [ChemIDplus:] synonym: "Sodium 5-ethyl-5-phenylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylmalonylurea" RELATED [ChemIDplus:] synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenobarbitalum natricum" RELATED INN [ChemIDplus:] synonym: "Sodium phenylethylbarbiturate" RELATED [ChemIDplus:] synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:] synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRLGYAWRGXKSKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-30-7 "CAS Registry Number" xref: Beilstein:3802044 "Beilstein Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:11994495 "PubMed citation" xref: KEGG DRUG:D00701 "KEGG DRUG" xref: ChEMBL:350525 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:8069 is_a: CHEBI:22693 [Term] id: CHEBI:6993 name: montelukast sodium def: "An organic sodium salt that has formula C35H35ClNNaO3S." [] synonym: "Singulair" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate" RELATED [ChemIDplus:] synonym: "sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Singular" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium salt" RELATED [Patent:] synonym: "Montair" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium" EXACT [KEGG COMPOUND:] synonym: "1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "C35H35ClNNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBFBRXGCXUHRJY-HKHDRNBDSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1886997 "Patent" xref: ChemIDplus:151767-02-1 "CAS Registry Number" xref: Beilstein:7612011 "Beilstein Registry Number" xref: KEGG COMPOUND:C07483 "KEGG COMPOUND" xref: KEGG COMPOUND:151767-02-1 "CAS Registry Number" xref: ChEMBL:774632 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:49165 [Term] id: CHEBI:8769 name: rabeprazole sodium def: "An organic sodium salt that has formula C18H20N3O3S.Na." [] synonym: "Aciphex" RELATED [KEGG DRUG:] synonym: "AcipHex" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium rabeprazole" RELATED [KEGG DRUG:] synonym: "Pariet" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rabeprazole sodium" EXACT [KEGG COMPOUND:] synonym: "C18H20N3O3S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H20N3NaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCQSTCYZUOBHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00724 "KEGG DRUG" xref: ChEMBL:774881 "ChEMBL COMPOUND" xref: Beilstein:7561607 "Beilstein Registry Number" xref: KEGG COMPOUND:117976-90-6 "CAS Registry Number" xref: ChemIDplus:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C07865 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:49199 [Term] id: CHEBI:50011 name: Calcofluor White def: "An organic sodium salt that has formula C40H42N12Na2O10S2." [] synonym: "Calcofluor White LRP" RELATED [ChemIDplus:] synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" RELATED [ChemIDplus:] synonym: "Fluorescent Brightener 28" RELATED [ChemIDplus:] synonym: "disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate" RELATED [ChemIDplus:] synonym: "4,4'-bis((2-anilino-4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-6-yl)amino)stilbene-2,2'-disulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "Calcofluor White M 2R" RELATED [ChemIDplus:] synonym: "Cellufluor" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. 40622" RELATED [ChEBI:] synonym: "Calcofluor White ST" RELATED [ChemIDplus:] synonym: "C40H42N12Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHDFAAFYNRKQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8385272 "Beilstein Registry Number" xref: ChemIDplus:4193-55-9 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50012 [Term] id: CHEBI:50144 name: sodium pyruvate def: "An organic sodium salt that has formula C3H3NaO3." [] synonym: "pyruvic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumpyruvat" RELATED [ChEBI:] synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEPDZWVDSPTHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113-24-6 "CAS Registry Number" xref: Beilstein:3568341 "Beilstein Registry Number" xref: Gmelin:97013 "Gmelin Registry Number" xref: ChEMBL:404416 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:15361 [Term] id: CHEBI:30952 name: sodium thiocyanate def: "A thiocyanate that has formula CNNaS." [] synonym: "sodium rhodanide" RELATED [ChemIDplus:] synonym: "NaSCN" RELATED [IUPAC:] synonym: "sodium sulfocyanate" RELATED [ChemIDplus:] synonym: "sodium rhodanate" RELATED [ChemIDplus:] synonym: "sodium thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocyanate sodium" RELATED [ChemIDplus:] synonym: "CNNaS" RELATED FORMULA [ChEBI:] synonym: "[Na+].[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGTPCRGMBIAPIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:540-72-7 "CAS Registry Number" xref: ChEMBL:1158776 "ChEMBL COMPOUND" xref: Beilstein:3594965 "Beilstein Registry Number" xref: Gmelin:1249825 "Gmelin Registry Number" is_a: CHEBI:38700 is_a: CHEBI:26955 is_a: CHEBI:64708 [Term] id: CHEBI:10034 name: warfarin sodium def: "An organic sodium salt that has formula C19H15NaO4." [] synonym: "Coumadin" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-Warfarin sodium" RELATED [ChemIDplus:] synonym: "Jantoven" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium warfarin" RELATED [ChemIDplus:] synonym: "sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium coumadin" RELATED [ChemIDplus:] synonym: "3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt" RELATED [ChemIDplus:] synonym: "Maveran" RELATED BRAND_NAME [DrugBank:] synonym: "C19H15NaO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYITYFHKDODNCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00682 "DrugBank" xref: ChEMBL:774830 "ChEMBL COMPOUND" xref: Beilstein:5469050 "Beilstein Registry Number" xref: ChemIDplus:129-06-6 "CAS Registry Number" xref: KEGG DRUG:D00564 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:50393 [Term] id: CHEBI:32139 name: sodium hydrogencarbonate def: "An one-carbon compound that has formula CHO3.Na." [] synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus:] synonym: "sodium acid carbonate" RELATED [ChemIDplus:] synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NaHCO3" RELATED [IUPAC:] synonym: "bicarbonate of soda" RELATED [ChemIDplus:] synonym: "baking soda" RELATED [ChemIDplus:] synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus:] synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus:] synonym: "Sodium bicarbonate" RELATED [KEGG COMPOUND:] synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "CHNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIIMBOGNXHQVGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12603 "KEGG COMPOUND" xref: KEGG COMPOUND:144-55-8 "CAS Registry Number" xref: Wikipedia:Sodium_Bicarbonate "Wikipedia" xref: ChemIDplus:144-55-8 "CAS Registry Number" xref: ChEMBL:404381 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:17544 is_a: CHEBI:64708 [Term] id: CHEBI:29321 name: sodium nitroprusside def: "An organic sodium salt that has formula C5FeN6Na2O." [] synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus:] synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWUWQVZUNFZQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14402-89-2 "CAS Registry Number" xref: ChEMBL:326851 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:7596 [Term] id: CHEBI:9179 name: sodium nitroprusside dihydrate def: "A hydrate that has formula C5FeH4N6Na2O3." [] synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:] synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" RELATED [IUPAC:] synonym: "Na2[Fe(CN)5(NO)].2H2O" RELATED [IUPAC:] synonym: "Nitropress" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C5FeH4N6Na2O3" RELATED FORMULA [ChEBI:] synonym: "C5FeN6O.2H2O.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRZWVYIQXBRFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C07695 "KEGG COMPOUND" xref: KEGG DRUG:D00614 "KEGG DRUG" xref: ChemIDplus:13755-38-9 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:29321 [Term] id: CHEBI:9925 name: sodium valproate def: "The sodium salt of valproic acid." [] synonym: "Epilim" RELATED [ChemIDplus:] synonym: "Depakene" RELATED [KEGG COMPOUND:] synonym: "2-Propylvaleric acid sodium salt" RELATED [KEGG COMPOUND:] synonym: "Valproate sodium" RELATED [KEGG COMPOUND:] synonym: "sodium 2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEQFSUDEHCCHBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:101991 "ChEMBL COMPOUND" xref: ChemIDplus:1069-66-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:39867 is_a: CHEBI:38700 [Term] id: CHEBI:4667 name: valproate semisodium def: "A mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache." [] synonym: "sodium hydrogen bis(2-propylvalerate)" RELATED [ChemIDplus:] synonym: "sodium 2-propylpentanoate--2-propylpentanoic acid (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "valproate semisodium" RELATED INN [ChEBI:] synonym: "divalproex sodium" RELATED [ChemIDplus:] synonym: "valproatum seminatricum" RELATED INN [ChemIDplus:] synonym: "sodium hydrogen divalproate" RELATED [ChemIDplus:] synonym: "valproate semisodique" RELATED INN [ChemIDplus:] synonym: "semisodium valproate" RELATED [ChEBI:] synonym: "valproato semisodico" RELATED INN [ChemIDplus:] synonym: "sodium hydrogen bis(2-propylpentanoate)" RELATED [ChemIDplus:] synonym: "sodium divalproate" RELATED [ChemIDplus:] synonym: "C16H31NaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSRILKIQRXUYCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76584-70-8 "CAS Registry Number" xref: KEGG DRUG:76584-70-8 "CAS Registry Number" xref: KEGG DRUG:D00304 "KEGG DRUG" xref: DrugBank:DB00510 "DrugBank" xref: Beilstein:8462424 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39867 relationship: has_part CHEBI:9925 relationship: has_role CHEBI:35477 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:51374 [Term] id: CHEBI:31163 name: acetazolamide sodium def: "An organic sodium salt that has formula C4H5N4O3S2.Na." [] synonym: "sodium [(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diamox" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium acetazolamide" RELATED [ChemIDplus:] synonym: "N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt" RELATED [ChemIDplus:] synonym: "C4H5N4O3S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRSXAJAOWWFZJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01196 "KEGG DRUG" xref: ChEMBL:774765 "ChEMBL COMPOUND" xref: ChemIDplus:1424-27-7 "CAS Registry Number" xref: DrugBank:DB00819 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:27690 relationship: has_part CHEBI:50634 [Term] id: CHEBI:2566 name: alendronate sodium def: "An organic sodium salt that has formula C4H12NO7P2.3H2O.Na." [] synonym: "Adronat" RELATED BRAND_NAME [DrugBank:] synonym: "Fosamax" RELATED BRAND_NAME [DrugBank:] synonym: "Alendros" RELATED BRAND_NAME [DrugBank:] synonym: "Arendal" RELATED BRAND_NAME [DrugBank:] synonym: "sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate" RELATED [ChemIDplus:] synonym: "C4H12NO7P2.3H2O.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C4H18NNaO10P2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSBSVSZJRSITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121268-17-5 "CAS Registry Number" xref: Beilstein:6947932 "Beilstein Registry Number" xref: KEGG DRUG:D00939 "KEGG DRUG" xref: DrugBank:DB00630 "DrugBank" relationship: has_part CHEBI:2567 is_a: CHEBI:38700 [Term] id: CHEBI:34535 name: ampicillin sodium def: "An organic sodium salt that has formula C16H18N3O4S.Na." [] synonym: "D(-)-alpha-aminobenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium ampicillin" RELATED [ChemIDplus:] synonym: "Ampicillin sodium" EXACT [KEGG COMPOUND:] synonym: "Austrapen" RELATED BRAND_NAME [DrugBank:] synonym: "sodium D-(-)-alpha-aminobenzylpenicillin" RELATED [ChemIDplus:] synonym: "ampicillin natrium" RELATED [ChemIDplus:] synonym: "sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Binotal" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate" RELATED [ChemIDplus:] synonym: "C16H18N3O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLOHDWPABZXLGI-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02119 "KEGG DRUG" xref: ChEMBL:774709 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13652 "KEGG COMPOUND" xref: Beilstein:5403793 "Beilstein Registry Number" xref: DrugBank:DB00415 "DrugBank" xref: ChemIDplus:69-52-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50658 [Term] id: CHEBI:50682 name: methotrexate monosodium def: "An organic sodium salt that has formula C20H21N8NaO5." [] synonym: "sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N8NaO5" RELATED FORMULA [ChEBI:] synonym: "C20H21N8O5.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBBTCORRZMASO-ZOWNYOTGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:50682 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50680 [Term] id: CHEBI:50679 name: methotrexate disodium def: "An organic sodium salt that has formula C20H20N8Na2O5." [] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:] synonym: "disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:] synonym: "methotrexate sodium" RELATED [ChEBI:] synonym: "C20H20N8Na2O5" RELATED FORMULA [ChEBI:] synonym: "C20H20N8O5.2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DASQOOZCTWOQPA-GXKRWWSZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6045736 "Beilstein Registry Number" xref: DrugBank:DB00563 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:50681 [Term] id: CHEBI:50732 name: adenosine triphosphate disodium def: "An organic sodium salt that has formula C10H14N5Na2O13P3." [] synonym: "Striadyne" RELATED BRAND_NAME [DrugBank:] synonym: "disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-triphosphate disodium salt" RELATED [ChemIDplus:] synonym: "Disodium adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "C10H14N5Na2O13P3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWYZDPBDWHJOR-IDIVVRGQSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00171 "DrugBank" xref: ChemIDplus:987-65-5 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:15422 relationship: has_part CHEBI:237958 [Term] id: CHEBI:6446 name: levothyroxine sodium anhydrous def: "The sodium salt of L-thyoxine. It is used as replacement therapy in the treatment of hypothyroidism." [] synonym: "Thyrax" RELATED BRAND_NAME [DrugBank:] synonym: "Unithroid" RELATED BRAND_NAME [DrugBank:] synonym: "levotiroxina de sodio" RELATED INN [ChEBI:] synonym: "3,3',5,5'-Tetraiodo-L-thyronine, sodium salt" RELATED [ChemIDplus:] synonym: "levothyroxine sodique" RELATED INN [ChemIDplus:] synonym: "Levothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "Levoxyl" RELATED BRAND_NAME [DrugBank:] synonym: "levothyroxine sodium" RELATED INN [ChemIDplus:] synonym: "Levothyroxine sodium anhydrous" EXACT [KEGG COMPOUND:] synonym: "Synthroid" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eltroxin" RELATED BRAND_NAME [DrugBank:] synonym: "Novothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "Levaxin" RELATED BRAND_NAME [DrugBank:] synonym: "Letter" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium thyroxinate" RELATED [ChemIDplus:] synonym: "L-Thyroxine sodium" RELATED [ChemIDplus:] synonym: "Levothroid" RELATED BRAND_NAME [DrugBank:] synonym: "L-Thyroxine monosodium salt" RELATED [ChemIDplus:] synonym: "levothyroxinum natricum" RELATED INN [ChemIDplus:] synonym: "Sodium L-thyroxine" RELATED [ChemIDplus:] synonym: "Sodium levothyroxine" RELATED [ChemIDplus:] synonym: "Euthyrox" RELATED BRAND_NAME [DrugBank:] synonym: "C15H10I4NO4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDTFRJLNMPSCFM-YDALLXLXSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774736 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08212 "KEGG COMPOUND" xref: Beilstein:5721845 "Beilstein Registry Number" xref: ChemIDplus:55-03-8 "CAS Registry Number" xref: CiteXplore:17634708 "PubMed citation" xref: DrugBank:DB00451 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:60302 [Term] id: CHEBI:8389 name: estrone sodium sulfate def: "A steroid sulfate that has formula C18H21O5S.Na." [] synonym: "Estrogenic substances (conjugated)" RELATED [ChemIDplus:] synonym: "Oestrone-3-sulphate sodium salt" RELATED [ChemIDplus:] synonym: "Sodium estrone 3-sulfate" RELATED [ChemIDplus:] synonym: "Premarin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate" RELATED [ChemIDplus:] synonym: "Estrone sulfate sodium" RELATED [ChEBI:] synonym: "Estrone-3-sulfate sodium salt" RELATED [ChemIDplus:] synonym: "Estrone sodium sulfate" EXACT [ChemIDplus:] synonym: "C18H21O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00312 "KEGG DRUG" xref: DrugBank:DB00286 "DrugBank" xref: ChemIDplus:438-67-5 "CAS Registry Number" xref: Beilstein:3835414 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 is_a: CHEBI:38700 [Term] id: CHEBI:50270 name: pantoprazole sodium def: "An organic sodium salt that has formula C16H14F2N3NaO4S." [] synonym: "Citrel" RELATED BRAND_NAME [ChEBI:] synonym: "sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "Protium" RELATED BRAND_NAME [DrugBank:] synonym: "Protonix" RELATED BRAND_NAME [DrugBank:] synonym: "C16H14F2N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWDKZIIWCEDEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00213 "DrugBank" xref: ChEMBL:774359 "ChEMBL COMPOUND" xref: ChemIDplus:138786-67-1 "CAS Registry Number" xref: Beilstein:5372611 "Beilstein Registry Number" relationship: has_role CHEBI:49200 relationship: has_role CHEBI:49201 relationship: has_part CHEBI:50358 is_a: CHEBI:38700 [Term] id: CHEBI:6484 name: liothyronine sodium def: "The sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma." [] synonym: "Triostat" RELATED BRAND_NAME [DrugBank:] synonym: "Cytomel" RELATED BRAND_NAME [DrugBank:] synonym: "3,3',5-Triiodo-L-thyronine sodium" RELATED [ChemIDplus:] synonym: "Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine" RELATED [ChemIDplus:] synonym: "3,3',5-Triiodothyronine sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I3NO4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C15H11I3NNaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBXXSUDPJJJJLC-YDALLXLXSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-06-1 "CAS Registry Number" xref: Beilstein:8179867 "Beilstein Registry Number" xref: KEGG DRUG:D01011 "KEGG DRUG" xref: CiteXplore:17634708 "PubMed citation" xref: Wikipedia:Liothyronine_Sodium "Wikipedia" xref: ChEMBL:775070 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:60308 [Term] id: CHEBI:31562 name: estramustine sodium phosphate def: "A steroid phosphate that has formula C23H30Cl2NNa2O6P." [] synonym: "Estramustine phosphate disodium" RELATED [ChemIDplus:] synonym: "Estracyt" RELATED BRAND_NAME [DrugBank:] synonym: "disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Emcyt" RELATED BRAND_NAME [DrugBank:] synonym: "Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt" RELATED [ChemIDplus:] synonym: "C23H30Cl2NNa2O6P" RELATED FORMULA [ChEBI:] synonym: "C23H30Cl2NO6P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIUMCNJTGSMNRO-VVSKJQCTSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02398 "KEGG DRUG" xref: DrugBank:DB01196 "DrugBank" xref: ChEMBL:774672 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13031 "KEGG COMPOUND" xref: ChemIDplus:52205-73-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:4868 is_a: CHEBI:36944 is_a: CHEBI:38700 [Term] id: CHEBI:50863 name: treprostinil sodium def: "An organic sodium salt that has formula C23H33NaO5." [] synonym: "Remodulin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC([O-])=O)c1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQKAWAUTOKVMLE-ZSESPEEFSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00374 "DrugBank" xref: ChemIDplus:289480-64-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50861 [Term] id: CHEBI:3078 name: betamethasone sodium phosphate def: "A steroid phosphate that has formula C22H28FO8P.2Na." [] synonym: "Betamethazone disodium phosphate" RELATED [ChemIDplus:] synonym: "Betamethasone 21-disodium phosphate" RELATED [ChemIDplus:] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLCQGRYPOISRTQ-LWCNAHDDSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00443 "DrugBank" xref: KEGG DRUG:D00972 "KEGG DRUG" xref: ChEMBL:774713 "ChEMBL COMPOUND" xref: ChemIDplus:151-73-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:3077 is_a: CHEBI:36944 is_a: CHEBI:38700 [Term] id: CHEBI:3542 name: cephalothin sodium def: "An organic sodium salt that has formula C16H15N2O6S2.Na." [] synonym: "Sodium cephalotin" RELATED [ChemIDplus:] synonym: "Cephalothin sodium" EXACT [KEGG COMPOUND:] synonym: "Cefalotin sodium" RELATED [KEGG COMPOUND:] synonym: "Sodium cefalotin" RELATED [ChemIDplus:] synonym: "Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt" RELATED [ChemIDplus:] synonym: "Cefalotina sodica" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cephalothin" RELATED [ChemIDplus:] synonym: "C16H15N2O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUFGUVLLDPOSBC-XRZFDKQNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08100 "KEGG COMPOUND" xref: ChEMBL:578059 "ChEMBL COMPOUND" xref: DrugBank:DB00456 "DrugBank" xref: Beilstein:4120707 "Beilstein Registry Number" xref: KEGG DRUG:D00907 "KEGG DRUG" xref: ChemIDplus:58-71-9 "CAS Registry Number" relationship: has_part CHEBI:124991 is_a: CHEBI:38700 [Term] id: CHEBI:36049 name: sodium arsanilate def: "An organoarsonic acid salt that has formula C6H7AsNNaO3." [] synonym: "arsanilic acid sodium salt" RELATED [ChemIDplus:] synonym: "(4-aminophenyl)arsonic acid sodium salt" RELATED [ChemIDplus:] synonym: "Arsamin" RELATED [ChemIDplus:] synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium p-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "sodium anilarsonate" RELATED [ChemIDplus:] synonym: "sodium hydrogen 4-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "Atoxyl" RELATED [ChemIDplus:] synonym: "monosodium (4-aminophenyl)arsonate" RELATED [ChemIDplus:] synonym: "sodium aminarsonate" RELATED [ChemIDplus:] synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUFRIWNNMFWZTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-85-5 "CAS Registry Number" xref: Beilstein:5789398 "Beilstein Registry Number" relationship: has_part CHEBI:36048 relationship: has_role CHEBI:36051 is_a: CHEBI:50957 is_a: CHEBI:38700 [Term] id: CHEBI:7493 name: nedocromil sodium def: "An organic sodium salt that has formula C19H15NNa2O7." [] synonym: "disodium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15NNa2O7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JQEKDNLKIVGXAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00527 "KEGG DRUG" xref: DrugBank:DB00716 "DrugBank" xref: ChemIDplus:69049-74-7 "CAS Registry Number" xref: Beilstein:4836698 "Beilstein Registry Number" xref: ChEMBL:182047 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51029 [Term] id: CHEBI:51255 name: amoxicillin sodium def: "An organic sodium salt that has formula C16H18N3NaO5S." [] synonym: "sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ibiamox" RELATED BRAND_NAME [ChemIDplus:] synonym: "amoxicillin natrium" RELATED [ChemIDplus:] synonym: "C16H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHDFCISJXIVBV-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34642-77-8 "CAS Registry Number" xref: Beilstein:6050145 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51256 [Term] id: CHEBI:51357 name: cloxacillin sodium def: "An organic sodium salt that has formula C19H17ClN3NaO5S." [] synonym: "monosodium cloxacillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cloxacillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium" RELATED [ChemIDplus:] synonym: "C19H17ClN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCLZRKVZRBKZCR-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5403885 "Beilstein Registry Number" xref: ChEMBL:131386 "ChEMBL COMPOUND" xref: ChemIDplus:642-78-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51350 [Term] id: CHEBI:34978 name: cloxacillin sodium monohydrate def: "A hydrate that has formula C19H17ClN3O5S.Na.H2O." [] synonym: "Bactopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "cloxacillin sodium hydrate" RELATED [KEGG DRUG:] synonym: "Cloxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cloxacillin monohydrate" RELATED [KEGG COMPOUND:] synonym: "Tegopen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H17ClN3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H19ClN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCUWTKOTPIUBRI-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774339 "ChEMBL COMPOUND" xref: ChemIDplus:7081-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C14010 "KEGG COMPOUND" xref: KEGG COMPOUND:7081-44-9 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51357 is_a: CHEBI:35505 [Term] id: CHEBI:51697 name: apalcillin sodium def: "An organic sodium salt that has formula C25H22N5O6S.Na." [] synonym: "Lumota" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "PC 904" RELATED BRAND_NAME [ChemIDplus:] synonym: "apalcillin sodium salt" RELATED [ChemIDplus:] synonym: "apalcillin sodium" RELATED INN [ChemIDplus:] synonym: "C25H22N5O6S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C25H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S.Na/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIGBQDMXLUJMHN-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02415 "KEGG DRUG" xref: Patent:US4005075 "Patent" xref: ChemIDplus:58795-03-2 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51699 [Term] id: CHEBI:51761 name: azidocillin sodium def: "An organic sodium salt that has formula C16H16N5NaO4S." [] synonym: "azidocillin natrium" RELATED [ChemIDplus:] synonym: "Longatren" RELATED BRAND_NAME [ChemIDplus:] synonym: "Globacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nalpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "azidocillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H16N5NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O4S.Na/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKUPMJBOYNDXNY-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35334-12-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51762 [Term] id: CHEBI:51765 name: benzylpenicillin sodium def: "An organic sodium salt that has formula C16H17N2NaO4S." [] synonym: "monosodium benzylpenicillin" RELATED [ChemIDplus:] synonym: "sodium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "benzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "benzylpenicillinic acid sodium salt" RELATED [ChemIDplus:] synonym: "American penicillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Crystapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium penicillin G" RELATED [ChemIDplus:] synonym: "penicillin G sodium" RELATED [ChemIDplus:] synonym: "C16H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCPVYOBCFFNJFS-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3834217 "Beilstein Registry Number" xref: ChemIDplus:69-57-8 "CAS Registry Number" xref: ChEMBL:267260 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51354 [Term] id: CHEBI:35017 name: ticarcillin disodium def: "An organic sodium salt that has formula C15H14N2Na2O6S2." [] synonym: "Ticar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Aerugipen" RELATED BRAND_NAME [KEGG COMPOUND:] synonym: "ticarcillin sodium" RELATED [KEGG DRUG:] synonym: "Ticarpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "disodium (2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "disodium 6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ticarcillin disodium" EXACT [KEGG COMPOUND:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "C15H14N2Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C15H14N2O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBBCUBMBMZNEME-QBGWIPKPSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02241 "KEGG DRUG" xref: KEGG COMPOUND:C14021 "KEGG COMPOUND" xref: ChemIDplus:4697-14-7 "CAS Registry Number" xref: Beilstein:5722397 "Beilstein Registry Number" xref: KEGG COMPOUND:4697-14-7 "CAS Registry Number" xref: ChEMBL:774806 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51811 [Term] id: CHEBI:51864 name: azlocillin sodium def: "An organic sodium salt that has formula C20H22N5NaO6S." [] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium azlocillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "monosodium azlocillin" RELATED [ChemIDplus:] synonym: "azlocillin sodium salt" RELATED [ChemIDplus:] synonym: "Azlin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Securopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "C20H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVOCNBWUHNCKJM-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37091-65-9 "CAS Registry Number" xref: ChEMBL:774992 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51863 [Term] id: CHEBI:34609 name: carbenicillin disodium def: "An organic sodium salt that has formula C17H16N2O6S.2Na." [] synonym: "Microcillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hyoper" RELATED BRAND_NAME [ChemIDplus:] synonym: "carbenicillin disodium salt" RELATED [ChemIDplus:] synonym: "Geopen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "disodium alpha-carboxybenzylpenicillin" RELATED [ChemIDplus:] synonym: "sodium carbenicillin" RELATED [ChemIDplus:] synonym: "Pyopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "alpha-carboxybenzylpenicillin disodium salt" RELATED [ChemIDplus:] synonym: "Carbenicillin sodium" RELATED [KEGG COMPOUND:] synonym: "disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Carbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "Carbecin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pyocianil" RELATED BRAND_NAME [ChemIDplus:] synonym: "disodium carbenicillin" RELATED [ChemIDplus:] synonym: "alpha-carboxybenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "C17H16N2O6S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H16N2Na2O6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTYJTGSCYUUYAL-YCAHSCEMSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4800-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C13967 "KEGG COMPOUND" xref: Beilstein:5401480 "Beilstein Registry Number" xref: ChemIDplus:4800-94-6 "CAS Registry Number" xref: KEGG DRUG:D02190 "KEGG DRUG" xref: ChEMBL:704643 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51897 [Term] id: CHEBI:34612 name: carfecillin sodium def: "An organic sodium salt that has formula C23H21N2NaO6S." [] synonym: "Carfecillin sodium" EXACT [KEGG COMPOUND:] synonym: "carfecilina sodica" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbenicillin phenyl sodium" RELATED [KEGG COMPOUND:] synonym: "C23H21N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C23H21N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXSBZDNBNJTHBJ-JPZUGYNPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02199 "KEGG DRUG" xref: Beilstein:5403883 "Beilstein Registry Number" xref: ChemIDplus:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C13976 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51906 [Term] id: CHEBI:7448 name: nafcillin sodium def: "An organic sodium salt that has formula C21H21N2NaO5S." [] synonym: "Nafcillin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "nafcillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "6-(2-ethoxy-1-naphthamido)penicillin sodium" RELATED [ChemIDplus:] synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "C21H21N2O5S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYAPZOUDXCDGIF-FRFVDRIFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:985-16-0 "CAS Registry Number" xref: ChemIDplus:985-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08124 "KEGG COMPOUND" xref: DrugBank:DB00607 "DrugBank" xref: ChEMBL:774295 "ChEMBL COMPOUND" xref: Beilstein:4287293 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51918 [Term] id: CHEBI:51919 name: nafcillin sodium monohydrate def: "A hydrate that has formula C21H23N2NaO6S." [] synonym: "nafcillin sodium hydrate" RELATED [ChemIDplus:] synonym: "sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Unipen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nallpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nafcil" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "Wy 3277" RELATED [ChemIDplus:] synonym: "monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:] synonym: "C21H23N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCXSDHJRMYFTMA-KMFBOIRUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11001487 "Beilstein Registry Number" xref: ChEMBL:1092160 "ChEMBL COMPOUND" xref: ChemIDplus:7177-50-6 "CAS Registry Number" xref: Patent:US3506645 "Patent" is_a: CHEBI:38700 is_a: CHEBI:35505 relationship: has_part CHEBI:7448 [Term] id: CHEBI:51946 name: DY-631 def: "An organic sodium salt that has formula C36H45N2NaO9S2." [] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWLKNTWBUFTHKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52821 [Term] id: CHEBI:51947 name: DY-632 def: "An organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "disodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UAKBMOJQSQAOJF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63291 [Term] id: CHEBI:51948 name: DY-633 def: "An organic sodium salt that has formula C37H47N2NaO9S2." [] synonym: "sodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZWICMHALHDPGS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52822 [Term] id: CHEBI:51949 name: DY-634 def: "An organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "trisodium 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBLTIZVAOHTDS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63292 [Term] id: CHEBI:51952 name: DY-636 def: "An organic sodium salt that has formula C38H45N2NaO9S2." [] synonym: "sodium 2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJHLXOGLOWIVBY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52823 [Term] id: CHEBI:51957 name: DY-652 def: "An organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "disodium 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H50N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTDAPASWUWUEOE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:38700 relationship: has_part CHEBI:63293 [Term] id: CHEBI:51966 name: DY-676 def: "An organic sodium salt that has formula C42H45N2NaO9S2." [] synonym: "sodium 3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O9S2.Na/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49;/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEZOMSPPHBSBEB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52825 [Term] id: CHEBI:51968 name: DY-677 def: "An organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion." [] synonym: "disodium 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTIKQAMRCSZEHP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63294 [Term] id: CHEBI:51969 name: DY-678 def: "An organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "trisodium 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H45N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CGUPDXLATUWRRL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63295 [Term] id: CHEBI:51974 name: DY-681 def: "An organic sodium salt that has formula C36H45N2NaO9S2." [] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWSCEJVWSMFZTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52827 [Term] id: CHEBI:51975 name: DY-682 def: "An organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "disodium 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHIZAGSEYSMDSQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:63296 [Term] id: CHEBI:51977 name: DY-701 def: "An organic sodium salt that has formula C39H43N2NaO9S2." [] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H43N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O9S2.Na/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46;/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCVDGRFGYDJCNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52830 [Term] id: CHEBI:51980 name: DY-731 def: "An organic sodium salt that has formula C38H47N2NaO9S2." [] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUDFAQMTDONOOB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52833 [Term] id: CHEBI:51981 name: DY-732 def: "An organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "disodium 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDQNEOZIUXQBT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63246 [Term] id: CHEBI:51982 name: DY-734 def: "An organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "trisodium 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H49N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRCXAQOQMCEDSE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63297 [Term] id: CHEBI:51984 name: DY-751 def: "An organic sodium salt that has formula C42H51N2O9S2Na." [] synonym: "sodium 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H51N2O9S2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUCIHMYMPLDIBX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52834 [Term] id: CHEBI:51956 name: DY-651 def: "An organic sodium salt that has formula C40H49N2NaO9S2." [] synonym: "sodium 2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H49N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O9S2.Na/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47;/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAEJOOFAQUZERL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:38700 relationship: has_part CHEBI:52824 [Term] id: CHEBI:51986 name: DY-776 def: "An organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." [] synonym: "sodium 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBRJKWNYFLEEOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:19570575 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52835 [Term] id: CHEBI:31358 name: carindacillin sodium def: "An organic sodium salt that has formula C26H25N2O6S.Na." [] synonym: "Carbenicillin indanyl sodium" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "Geocillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 5-indanylcarbenicillin" RELATED [ChEBI:] synonym: "indanyl carbenicillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carindacillin sodium" EXACT [KEGG COMPOUND:] synonym: "C26H25N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C26H25N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFWPXOXWAUAYAB-XZVIDJSISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12712 "KEGG COMPOUND" xref: KEGG COMPOUND:26605-69-6 "CAS Registry Number" xref: KEGG DRUG:D01283 "KEGG DRUG" xref: ChemIDplus:26605-69-6 "CAS Registry Number" xref: ChEMBL:774942 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52016 [Term] id: CHEBI:34691 name: dicloxacillin sodium def: "An organic sodium salt that has formula C19H16Cl2N3NaO5S." [] synonym: "Sodium dicloxacillin" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dicloxacillin sodium" EXACT [KEGG COMPOUND:] synonym: "C19H16Cl2N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXOMMGAFBINOJY-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4778711 "Beilstein Registry Number" xref: ChemIDplus:343-55-5 "CAS Registry Number" xref: DrugBank:DB00485 "DrugBank" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" xref: ChEMBL:131352 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52017 [Term] id: CHEBI:52019 name: dicloxacillin sodium monohydrate def: "A hydrate that has formula C19H16Cl2N3O5S.Na.H2O." [] synonym: "sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "Dicloxacillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dicloxacillin sodium salt hydrate" RELATED [ChemIDplus:] synonym: "Dicloxacillin sodium hydrate" RELATED [ChemIDplus:] synonym: "C19H16Cl2N3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H18Cl2N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGZQNJITOWQEF-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13412-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" xref: KEGG DRUG:D02137 "KEGG DRUG" xref: ChEMBL:774652 "ChEMBL COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:34691 [Term] id: CHEBI:31615 name: flucloxacillin sodium def: "An organic sodium salt that has formula C19H16ClFN3O5S.Na." [] synonym: "Flucloxacillin sodium salt" RELATED [KEGG DRUG:] synonym: "Flucloxacillin-Sodium" RELATED [DrugBank:] synonym: "sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Floxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H16ClFN3O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C19H16ClFN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTEANHMVDHZOPB-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5402507 "Beilstein Registry Number" xref: KEGG DRUG:1847-24-1 "CAS Registry Number" xref: DrugBank:DB00301 "DrugBank" xref: KEGG DRUG:D07965 "KEGG DRUG" xref: ChEMBL:131350 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52037 [Term] id: CHEBI:52040 name: flucloxacillin sodium monohydrate def: "A hydrate that has formula C19H18ClFN3NaO6S." [] synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "Floxacillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "C19H18ClFN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "C19H16ClFN3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PARMJFIQRZRMHG-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5714790 "Beilstein Registry Number" xref: KEGG DRUG:34214-51-2 "CAS Registry Number" xref: ChemIDplus:34214-51-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:31615 [Term] id: CHEBI:52053 name: eosin YS dye def: "An organobromine compound that has formula C20H6Br4Na2O5." [] synonym: "disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt" RELATED [ChemIDplus:] synonym: "Eosine G" RELATED [ChemIDplus:] synonym: "Eosin Y" RELATED [ChemIDplus:] synonym: "Eosine Yellowish" RELATED [ChemIDplus:] synonym: "Acid red 87" RELATED [ChemIDplus:] synonym: "C20H6Br4Na2O5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SEACYXSIPDVVMV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:530278 "ChEMBL COMPOUND" xref: ChemIDplus:17372-87-1 "CAS Registry Number" xref: Beilstein:3586809 "Beilstein Registry Number" is_a: CHEBI:37141 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52836 [Term] id: CHEBI:52063 name: metampicillin sodium def: "An organic sodium salt that has formula C17H18N3O4S.Na." [] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C17H18N3O4S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C17H18N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTBAVDGJWEWNJ-GKANRWTBSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08191 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:52062 [Term] id: CHEBI:52065 name: methicillin sodium def: "An organic sodium salt that has formula C17H19N2NaO6S." [] synonym: "Meticillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] synonym: "Methicillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "Meticillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Dimocillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C17H19N2O6S.Na" RELATED FORMULA [ChemIDplus:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFZNWDWOKASQZ-UMLIZJHQSA-M" RELATED InChIKey [ChEBI:] xref: Patent:US2951839 "Patent" xref: Beilstein:4778015 "Beilstein Registry Number" xref: ChemIDplus:132-92-3 "CAS Registry Number" xref: ChEMBL:288457 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52064 [Term] id: CHEBI:34836 name: methicillin sodium monohydrate def: "A hydrate that has formula C17H19N2O6S.Na.H2O." [] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate" RELATED [ChEBI:] synonym: "Sodium methicillin monohydrate" RELATED [KEGG COMPOUND:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "C17H19N2O6S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H21N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZPASQBOYNGHR-HWROMZCQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13973 "KEGG COMPOUND" xref: KEGG COMPOUND:7246-14-2 "CAS Registry Number" xref: KEGG DRUG:D02196 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:52065 [Term] id: CHEBI:52067 name: mezlocillin sodium def: "An organic sodium salt that has formula C21H24N5O8S2.Na." [] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N5O8S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C21H24N5NaO8S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTGQRSIMEUWHPA-ZBJAFUORSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05022 "KEGG DRUG" xref: Beilstein:6051016 "Beilstein Registry Number" xref: ChEMBL:1178476 "ChEMBL COMPOUND" xref: KEGG DRUG:59798-30-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52066 [Term] id: CHEBI:52068 name: mezlocillin sodium monohydrate def: "A hydrate that has formula C21H26N5NaO9S2." [] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate" RELATED [ChEBI:] synonym: "C21H26N5NaO9S2" RELATED FORMULA [ChEBI:] synonym: "C21H24N5O8S2.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZXDIDROKIDGNE-SYNJJEHYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774767 "ChEMBL COMPOUND" xref: KEGG DRUG:D02221 "KEGG DRUG" xref: KEGG DRUG:80495-46-1 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:52067 [Term] id: CHEBI:52083 name: pyranine def: "An organic sodium salt that has formula C16H7Na3O10S3." [] synonym: "Solvent Green 7" RELATED [ChemIDplus:] synonym: "trisodium 8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "11389 Green" RELATED [ChemIDplus:] synonym: "Japan Green 204" RELATED [ChemIDplus:] synonym: "Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate" RELATED [ChemIDplus:] synonym: "8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt" RELATED [ChemIDplus:] synonym: "8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt" RELATED [ChemIDplus:] synonym: "C16H7Na3O10S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXXXUIKPSVVSAW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6358-69-6 "CAS Registry Number" xref: Beilstein:4107272 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_parent_hydride CHEBI:39106 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52861 [Term] id: CHEBI:52096 name: sodium ethoxide def: "An organic monosodium salt that has ethoxide as the counterion." [] synonym: "Caustic alcohol" RELATED [ChemIDplus:] synonym: "NaOEt" RELATED [ChEBI:] synonym: "sodium ethanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium ethylate" RELATED [ChemIDplus:] synonym: "Ethoxysodium" RELATED [ChemIDplus:] synonym: "C2H5NaO" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRKDTQENPPHOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:141-52-6 "CAS Registry Number" xref: Beilstein:3593646 "Beilstein Registry Number" xref: Reaxys:3593646 "Reaxys Registry Number" xref: NIST Chemistry WebBook:141-52-6 "CAS Registry Number" xref: Wikipedia:Sodium_ethoxide "Wikipedia" is_a: CHEBI:38700 relationship: has_part CHEBI:52092 relationship: has_role CHEBI:59740 [Term] id: CHEBI:52101 name: lissamine rhodamine def: "An organic sodium salt that has formula C29H33N2NaO7S2." [] synonym: "Food Red 106" RELATED [ChemIDplus:] synonym: "Xylene Red B" RELATED [ChemIDplus:] synonym: "Acid Red 52" RELATED [ChemIDplus:] synonym: "Acid Red XB" RELATED [ChemIDplus:] synonym: "Acid Rhodamine B" RELATED [ChemIDplus:] synonym: "sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulforhodamine B" RELATED [ChemIDplus:] synonym: "Kiton Rhodamine B" RELATED [ChemIDplus:] synonym: "Amido Rhodamine B" RELATED [ChemIDplus:] synonym: "C29H33N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJENLUNLXRJLEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3520-42-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52866 [Term] id: CHEBI:52129 name: merocyanine 540 def: "An organic sodium salt that has formula C26H32N3NaO6S2." [] synonym: "sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSQUFVVXNRMSHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62796-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:62796-23-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52872 [Term] id: CHEBI:52134 name: oxacillin sodium def: "An organic sodium salt that has formula C19H18N3NaO5S." [] synonym: "oxacillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDUVBBMAXXHEQP-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:131491 "ChEMBL COMPOUND" xref: ChemIDplus:1173-88-2 "CAS Registry Number" xref: Beilstein:4287093 "Beilstein Registry Number" xref: DrugBank:DB00713 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:52132 [Term] id: CHEBI:7810 name: oxacillin sodium monohydrate def: "A hydrate that has formula C19H20N3NaO6S." [] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxacillin sodium salt monohydrate" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate" RELATED [ChEBI:] synonym: "C19H20N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "C19H18N3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVIYWUUZWWBNMB-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00929 "KEGG DRUG" xref: KEGG DRUG:7240-38-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:52134 [Term] id: CHEBI:52275 name: sulforhodamine G def: "A xanthene dye that has formula C25H25N2NaO7S2." [] synonym: "Acid Rhodamine G" RELATED [ChEBI:] synonym: "sodium 4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acid red 50" RELATED [ChemIDplus:] synonym: "C25H25N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEOUFHBJWTZWCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5873-16-5 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52921 [Term] id: CHEBI:8233 name: piperacillin sodium def: "An organic sodium salt that has formula C23H26N5O7S.Na." [] synonym: "Piperacillin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium piperacillin" RELATED [ChemIDplus:] synonym: "Pipracil" RELATED [KEGG COMPOUND:] synonym: "C23H26N5O7S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C23H26N5NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCMIIGXFCMNQDS-IDYPWDAWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00466 "KEGG DRUG" xref: Beilstein:5373920 "Beilstein Registry Number" xref: KEGG COMPOUND:59703-84-3 "CAS Registry Number" xref: ChEMBL:774771 "ChEMBL COMPOUND" xref: ChemIDplus:59703-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C07361 "KEGG COMPOUND" xref: DrugBank:DB00319 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:52433 [Term] id: CHEBI:32160 name: sulbenicillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "disodium 6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulbenicillin sodium" RELATED [ChEBI:] synonym: "Sulbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "Sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "Disodium sulbenicillin" RELATED [ChemIDplus:] synonym: "Disodium sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "alpha-Sulfobenzylpenicillin disodium" RELATED [ChemIDplus:] synonym: "Sulfocillin" RELATED [ChemIDplus:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N2O7S2.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10?,11+,14-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWRNIJIOFYDBES-HCIBPFAFSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01489 "KEGG DRUG" xref: KEGG DRUG:28002-18-8 "CAS Registry Number" xref: Beilstein:5402121 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52436 [Term] id: CHEBI:52434 name: temocillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "Temocillin disodium salt" RELATED [ChemIDplus:] synonym: "temocillin sodium" RELATED [ChEBI:] synonym: "disodium 6beta-[carboxylato(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRGCZDWBFFUEES-CWBCWDDISA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61545-06-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52438 [Term] id: CHEBI:3490 name: cefmetazole sodium def: "The sodium salt of cefmetazole." [] synonym: "CMZ sodium" RELATED [ChemIDplus:] synonym: "Cefmetazon" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefmetazole sodium" EXACT [KEGG COMPOUND:] synonym: "CMZ" RELATED [KEGG DRUG:] synonym: "cefmetazone" RELATED [ChEBI:] synonym: "Zefazone" RELATED [ChemIDplus:] synonym: "SKF 83088 sodium" RELATED [ChemIDplus:] synonym: "CS 1170 sodium" RELATED [ChemIDplus:] synonym: "C15H16N7NaO5S3" RELATED FORMULA [ChEBI:] synonym: "C15H16N7O5S3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BITQGIOJQWZUPL-PBCQUBLHSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6176550 "PubMed citation" xref: ChEMBL:775069 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08104 "KEGG COMPOUND" xref: KEGG DRUG:D00911 "KEGG DRUG" xref: KEGG COMPOUND:56796-39-5 "CAS Registry Number" xref: Beilstein:5403925 "Beilstein Registry Number" xref: ChemIDplus:56796-39-5 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52439 relationship: has_role CHEBI:22582 [Term] id: CHEBI:3492 name: cefonicid sodium def: "An organic sodium salt that has formula C18H16N6Na2O8S3." [] synonym: "Cefonicid sodium" EXACT [KEGG COMPOUND:] synonym: "cefonicid disodium" RELATED [ChEBI:] synonym: "C18H16N6Na2O8S3" RELATED FORMULA [ChEBI:] synonym: "C18H16N6O8S3.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAXFZVGOZUWLEP-RFXDPDBWSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08105 "KEGG COMPOUND" xref: ChemIDplus:61270-78-8 "CAS Registry Number" xref: ChEMBL:774956 "ChEMBL COMPOUND" xref: KEGG COMPOUND:61270-78-8 "CAS Registry Number" xref: KEGG DRUG:D00912 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:52441 [Term] id: CHEBI:52725 name: DY-782 def: "An organic sodium salt that has formula C39H48N2Na2O12S3." [] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQWMYHMBFOJBQN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52740 [Term] id: CHEBI:53258 name: sodium citrate def: "The trisodium salt of citric acid." [] synonym: "citric acid trisodium salt" RELATED [ChEBI:] synonym: "trisodium citrate" RELATED [ChEBI:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Na3O7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXKRNGNAMMEHJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3920956 "Reaxys Registry Number" xref: ChEMBL:404390 "ChEMBL COMPOUND" xref: Wikipedia:Trisodium_citrate "Wikipedia" is_a: CHEBI:38700 relationship: has_part CHEBI:16947 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:50249 [Term] id: CHEBI:32142 name: sodium citrate dihydrate def: "The dihydrate of trisodium citrate." [] synonym: "Sodium citrate hydrate" RELATED [ChEBI:] synonym: "Citronensaeure,Trinatrium-Salz-Dihydrat" RELATED [ChEBI:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate" RELATED [ChemIDplus:] synonym: "Sodium citrate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7.3Na.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C6H9Na3O9" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLJMYIDDQXHKNR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01781 "KEGG DRUG" xref: Beilstein:3920956 "Beilstein Registry Number" xref: ChemIDplus:6132-04-3 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53258 relationship: has_role CHEBI:50249 [Term] id: CHEBI:53269 name: poly(sodium acrylate) macromolecule def: "An acrylic macromolecule, composed of repeating sodium acrylate units." [] synonym: "polysodium acrylate" RELATED [SUBMITTER:] synonym: "poly(sodium acrylate)" RELATED [ChEBI:] synonym: "poly(sodiumacrylate)" RELATED [SUBMITTER:] synonym: "Sodium poly acrylate" RELATED [ChemIDplus:] synonym: "polysodiumacrylate" RELATED [SUBMITTER:] synonym: "Polyacrylate sodium salt" RELATED [ChemIDplus:] synonym: "Polyacrylic acid, sodium salt" RELATED [ChemIDplus:] synonym: "Sodium polyacrylate" RELATED [ChemIDplus:] synonym: "Poly(acrylic acid), sodium salt" RELATED [ChemIDplus:] synonym: "PNaA" RELATED [SUBMITTER:] synonym: "(C3H3NaO2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-04-7 "CAS Registry Number" xref: Gmelin:318186 "Gmelin Registry Number" xref: Gmelin:1340370 "Gmelin Registry Number" xref: Beilstein:11035392 "Beilstein Registry Number" is_a: CHEBI:51134 is_a: CHEBI:38700 [Term] id: CHEBI:61365 name: poly(sodium acrylate) polymer def: "An acrylic polymer, composed of poly(sodium acrylate) macromolecules." [] synonym: "poly(sodium acrylate)" RELATED [ChEBI:] synonym: "PNaA" RELATED [ChEBI:] synonym: "polysodium acrylate" RELATED [ChEBI:] synonym: "poly(sodiumacrylate)" RELATED [ChEBI:] synonym: "Poly(acrylic acid), sodium salt" RELATED [ChEBI:] synonym: "Polyacrylic acid, sodium salt" RELATED [ChEBI:] synonym: "Polyacrylate sodium salt" RELATED [ChEBI:] synonym: "Sodium poly acrylate" RELATED [ChEBI:] synonym: "polysodiumacrylate" RELATED [ChEBI:] synonym: "Sodium polyacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53269 [Term] id: CHEBI:53279 name: poly(sodium styrenesulfonate) def: "A polymer composed of repeating sodium ethylbenzenesulfonate units (position of substitution not specified)." [] synonym: "sodium polystyrene sulfonates" RELATED [SUBMITTER:] synonym: "sodium polystyrenesulfonates" RELATED [SUBMITTER:] synonym: "sodium polystyrene sulfonate" RELATED [ChEBI:] synonym: "sodium poly(styrene sulfonate)s" RELATED [SUBMITTER:] synonym: "PSSNas" RELATED [SUBMITTER:] xref: Beilstein:9613947 "Beilstein Registry Number" xref: Beilstein:9613950 "Beilstein Registry Number" xref: Beilstein:9041898 "Beilstein Registry Number" xref: Beilstein:9991890 "Beilstein Registry Number" is_a: CHEBI:53270 is_a: CHEBI:38700 [Term] id: CHEBI:53280 name: poly(sodium 4-styrenesulfonate) def: "A polymer composed of repeating sodium 4-ethylbenzenesulfonate units." [] synonym: "Poly(sodium 4-styrenesulfonic acid)" RELATED [ChemIDplus:] synonym: "Poly(sodium p-vinylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "Poly(sodium 4-styrenesulfonate)" EXACT [ChemIDplus:] synonym: "Poly(sodium styrenesulfonate)" RELATED [ChemIDplus:] synonym: "poly(sodium-4-styrene sulfonate)" RELATED [SUBMITTER:] synonym: "Sodium 4-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "Sodium 4-vinylbenzenesulfonate polymer" RELATED [ChemIDplus:] synonym: "PSSNa" RELATED [SUBMITTER:] synonym: "Sodium polystyrene sulfonate" RELATED [ChemIDplus:] synonym: "Poly(sodium p-styrenesulfonate)" RELATED [ChemIDplus:] synonym: "Sodium p-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "(C8H7NaO3S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8475478 "Beilstein Registry Number" xref: Beilstein:8539084 "Beilstein Registry Number" xref: ChemIDplus:25704-18-1 "CAS Registry Number" is_a: CHEBI:53279 [Term] id: CHEBI:53286 name: poly(sodium 4-vinylbenzoate) def: "A polymer composed of repeating sodium 4-ethylbenzoate units." [] synonym: "PNaVBA" RELATED [SUBMITTER:] synonym: "poly(sodium-4-vinylbenzoate)" RELATED [SUBMITTER:] synonym: "(C9H7NaO2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53242 is_a: CHEBI:38700 [Term] id: CHEBI:53311 name: sodium alginate def: "A copolymer composed of alternating 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues." [] synonym: "Algiline" RELATED [ChemIDplus:] synonym: "Algin" RELATED [ChemIDplus:] synonym: "Sodium Alginate" EXACT [ChemIDplus:] synonym: "Sodium polymannuronate" RELATED [ChemIDplus:] synonym: "Ascophyllum" RELATED [KEGG DRUG:] synonym: "Sodium alginate" EXACT [KEGG DRUG:] synonym: "Arcrane" RELATED [KEGG DRUG:] synonym: "(C13H18Na2O13)n" RELATED FORMULA [ChEBI:] xref: KEGG DRUG:D03336 "KEGG DRUG" xref: KEGG DRUG:9005-38-3 "CAS Registry Number" xref: Beilstein:8192365 "Beilstein Registry Number" xref: ChemIDplus:9005-38-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:50248 is_a: CHEBI:53310 relationship: has_part CHEBI:58187 [Term] id: CHEBI:53350 name: sodium 2,4-dinitrobenzenesulfonate def: "The sodium salt of 2,4-dinitrobenzenesulfonic acid." [] synonym: "2,4-dinitrobenzenesulfonic acid sodium salt" RELATED [ChEBI:] synonym: "Sodium 2,4-dinitrobenzenesulphonate" RELATED [ChemIDplus:] synonym: "DNBSO3Na" RELATED [ChEBI:] synonym: "sodium 2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSBYVRKLPCSLNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6676807 "Beilstein Registry Number" xref: ChemIDplus:885-62-1 "CAS Registry Number" xref: CiteXplore:342294 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:53069 [Term] id: CHEBI:3481 name: cefamandole nafate def: "A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." [] synonym: "O-Formylcefamandole sodium" RELATED [ChEBI:] synonym: "sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "Cephamandole nafate" RELATED [ChemIDplus:] synonym: "Cefamandol nafato" RELATED [ChemIDplus:] synonym: "C19H17N6NaO6S2" RELATED FORMULA [ChEBI:] synonym: "C19H17N6O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICZOIXFFVKYXOM-YCLOEFEOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08102 "KEGG COMPOUND" xref: ChemIDplus:42540-40-9 "CAS Registry Number" xref: Beilstein:5403938 "Beilstein Registry Number" xref: KEGG COMPOUND:42540-40-9 "CAS Registry Number" xref: KEGG DRUG:42540-40-9 "CAS Registry Number" xref: ChEMBL:566810 "ChEMBL COMPOUND" xref: DrugBank:DB01326 "DrugBank" xref: KEGG DRUG:D00909 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:53654 [Term] id: CHEBI:3483 name: cefazolin sodium def: "A cephalosporin sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "Cefazoline sodium" RELATED [ChemIDplus:] synonym: "Sodium cefazolin" RELATED [ChemIDplus:] synonym: "Monosodium cefazolin" RELATED [ChemIDplus:] synonym: "Sodium cephazolin" RELATED [ChemIDplus:] synonym: "Cefazolin sodium salt" RELATED [ChEBI:] synonym: "sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N8O4S3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C14H13N8NaO4S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKYBGKDCCEQQM-WYUVZMMLSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:27164-46-1 "CAS Registry Number" xref: DrugBank:DB01327 "DrugBank" xref: KEGG DRUG:D00905 "KEGG DRUG" xref: CiteXplore:12569987 "PubMed citation" xref: Beilstein:4229326 "Beilstein Registry Number" xref: ChEMBL:774474 "ChEMBL COMPOUND" xref: ChemIDplus:27164-46-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53657 [Term] id: CHEBI:3498 name: cefotaxime sodium def: "A cephalosporin sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "Cefotaxime" RELATED [ChemIDplus:] synonym: "Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate" RELATED [ChemIDplus:] synonym: "(+)-Cefotaxime sodium salt" RELATED [ChemIDplus:] synonym: "CTX" RELATED [KEGG DRUG:] synonym: "Sodium cefotaxime" RELATED [ChemIDplus:] synonym: "C16H16N5NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N5O7S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZZMGZXNTDTSME-JUZDKLSSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08113 "KEGG COMPOUND" xref: Gmelin:1804247 "Gmelin Registry Number" xref: Beilstein:8181277 "Beilstein Registry Number" xref: KEGG DRUG:D00919 "KEGG DRUG" xref: ChemIDplus:64485-93-4 "CAS Registry Number" xref: KEGG COMPOUND:64485-93-4 "CAS Registry Number" xref: DrugBank:DB00493 "DrugBank" xref: ChEMBL:212665 "ChEMBL COMPOUND" xref: KEGG DRUG:64485-93-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53670 [Term] id: CHEBI:53675 name: ceftazidime sodium def: "A cephalosporin sodium salt having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C22H21N6NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C22H21N6O7S2.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEEWDSDYUSEQML-ROMZVAKDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6629703 "Beilstein Registry Number" xref: ChemIDplus:73547-61-2 "CAS Registry Number" xref: DrugBank:DB00438 "DrugBank" xref: Gmelin:1804880 "Gmelin Registry Number" xref: ChEMBL:774719 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:3508 [Term] id: CHEBI:53692 name: sodium amidotrizoate alt_id: CHEBI:4493 def: "The sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." [] synonym: "Diatrizoate sodium" RELATED [KEGG DRUG:] synonym: "sodium amidotrizoate" RELATED INN [KEGG DRUG:] synonym: "Sodium diacetyldiaminetriiodobenzoate" RELATED [ChEBI:] synonym: "3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium" RELATED [ChemIDplus:] synonym: "amidotrizoato sodico" RELATED INN [ChemIDplus:] synonym: "Diatriazoate" RELATED [DrugBank:] synonym: "Diatrizoate sodium salt" RELATED [ChemIDplus:] synonym: "Amidotrizoate" RELATED [DrugBank:] synonym: "Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:] synonym: "natrii amidotrizoas" RELATED INN [ChemIDplus:] synonym: "amidotrizoate de sodium" RELATED INN [ChemIDplus:] synonym: "Diatrizoic acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium Diatrizoate" RELATED [ChemIDplus:] synonym: "sodium 3,5-diacetamido-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8I3N2NaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYOIOAKZLALAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00271 "DrugBank" xref: KEGG DRUG:D01013 "KEGG DRUG" xref: ChEMBL:774532 "ChEMBL COMPOUND" xref: ChemIDplus:737-31-5 "CAS Registry Number" xref: Beilstein:4082984 "Beilstein Registry Number" xref: KEGG DRUG:737-31-5 "CAS Registry Number" is_a: CHEBI:37142 relationship: has_role CHEBI:37338 is_a: CHEBI:38700 relationship: has_part CHEBI:59731 [Term] id: CHEBI:53696 name: disodium L-tyrosinate def: "The disodium salt of L-tyrosine." [] synonym: "L-Tyrosine sodium salt (1:2)" RELATED [ChemIDplus:] synonym: "L-Tyrosine disodium salt" RELATED [ChemIDplus:] synonym: "disodium L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NNa2O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASIYFCYUCMQNGK-JZGIKJSDSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9523689 "Beilstein Registry Number" xref: ChemIDplus:69847-45-6 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:32761 [Term] id: CHEBI:53730 name: remazole orange-3R def: "An azo dye having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene." [] synonym: "disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Brilliant orange 3R" RELATED [ChemIDplus:] synonym: "C20H17N3Na2O11S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHGSXPASZBLGC-VPMNAVQSSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696055 "PubMed citation" xref: ChemIDplus:20262-58-2 "CAS Registry Number" xref: Beilstein:8819776 "Beilstein Registry Number" is_a: CHEBI:37533 is_a: CHEBI:35850 is_a: CHEBI:38700 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:53733 [Term] id: CHEBI:53731 name: remazole black-GR def: "A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene." [] synonym: "Remazol Black GF" RELATED [ChemIDplus:] synonym: "Reactive Black 5" RELATED [ChemIDplus:] synonym: "tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Remazol black B" RELATED [ChemIDplus:] synonym: "C26H21N5Na4O19S6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HFIYIRIMGZMCPC-YOLJWEMLSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17095-24-8 "CAS Registry Number" xref: ChEMBL:850261 "ChEMBL COMPOUND" xref: CiteXplore:11696055 "PubMed citation" xref: CiteXplore:9819302 "PubMed citation" xref: Beilstein:8184406 "Beilstein Registry Number" is_a: CHEBI:48960 is_a: CHEBI:35850 is_a: CHEBI:38700 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:53734 [Term] id: CHEBI:53767 name: chloramine T def: "Sodium salt derivative of toluene-4-sulfonamide with a chloro- substituent in place of an amino hydrogen." [] synonym: "Chlorazene" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonylchloramide" RELATED [ChemIDplus:] synonym: "Tampules" RELATED [ChemIDplus:] synonym: "Chlorina Aktivin" RELATED [ChemIDplus:] synonym: "Monochloramine T" RELATED [ChemIDplus:] synonym: "Tosylchloramide sodique" RELATED [ChemIDplus:] synonym: "Chlorazan" RELATED [ChemIDplus:] synonym: "Chlorseptol" RELATED [ChemIDplus:] synonym: "Multichlor" RELATED [ChemIDplus:] synonym: "Chloraseptine" RELATED [ChemIDplus:] synonym: "Tosylchloramidum natricum" RELATED [ChemIDplus:] synonym: "Heliogen" RELATED [ChemIDplus:] synonym: "Chloramine-t" RELATED [NIST Chemistry WebBook:] synonym: "Acti-chlore" RELATED [ChemIDplus:] synonym: "Chlorosol" RELATED [ChemIDplus:] synonym: "sodium chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tochlorine" RELATED [ChemIDplus:] synonym: "Chlorasan" RELATED [ChemIDplus:] synonym: "Chlorozone" RELATED [ChemIDplus:] synonym: "Sodium tosylchloramide" RELATED [ChemIDplus:] synonym: "Chloramine-T" RELATED [ChemIDplus:] synonym: "Chloralone" RELATED [ChemIDplus:] synonym: "Mannolite" RELATED [ChemIDplus:] synonym: "Sodium N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "Sodium chloramine T" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonchloramide" RELATED [ChemIDplus:] synonym: "Tosilcloramida sodica" RELATED [ChemIDplus:] synonym: "Tolamine" RELATED [ChemIDplus:] synonym: "(N-Chloro-p-toluenesulfonamido)sodium" RELATED [ChemIDplus:] synonym: "Chlorazone" RELATED [ChemIDplus:] synonym: "N-Chloro-p-toluenesulfonamide sodium" RELATED [ChemIDplus:] synonym: "C7H7ClNNaO2S" RELATED FORMULA [ChEBI:] synonym: "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDQQXEISLMTGAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-65-1 "CAS Registry Number" xref: Beilstein:3599375 "Beilstein Registry Number" xref: CiteXplore:2758361 "PubMed citation" xref: ChEMBL:1178497 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:127-65-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53787 relationship: has_role CHEBI:51076 relationship: has_role CHEBI:48219 [Term] id: CHEBI:31204 name: sodium p-aminohippurate def: "An organic sodium salt that os the monosodium salt of p-aminohippuric acid." [] synonym: "Monosodium p-aminohippurate" RELATED [ChemIDplus:] synonym: "p-Aminohippuric acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium [(4-aminobenzoyl)amino]acetate" RELATED [IUPAC:] synonym: "PAH" RELATED [DrugBank:] synonym: "sodium N-(4-aminobenzoyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "Paraaminohippurate" RELATED [KEGG DRUG:] synonym: "4-Aminohippursaeure natriumsalz" RELATED [ChemIDplus:] synonym: "sodium 4-aminohippurate" RELATED [ChEBI:] synonym: "Sodium para-Aminohippurate" RELATED [DrugBank:] synonym: "Natrium 4-aminohippurat" RELATED [ChEBI:] synonym: "p-Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "Aminohippuric acid Sodium salt" RELATED [DrugBank:] synonym: "N-(4-Aminobenzoyl)glycine monosodium salt" RELATED [ChemIDplus:] synonym: "C9H9N2NaO3" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNZMYCAEMNVPHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00345 "DrugBank" xref: KEGG DRUG:D01421 "KEGG DRUG" xref: KEGG DRUG:94-16-6 "CAS Registry Number" xref: ChemIDplus:94-16-6 "CAS Registry Number" xref: Beilstein:10732978 "Beilstein Registry Number" xref: DrugBank:94-16-6 "CAS Registry Number" xref: ChEMBL:774316 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_role CHEBI:33295 relationship: has_part CHEBI:64703 [Term] id: CHEBI:55387 name: monosodium acetylide def: "The salt formed from the acetylide monoanion and a single sodium cation." [] synonym: "sodium ethynide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HNa" RELATED FORMULA [ChEBI:] synonym: "[Na+].C#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDZETWZUCDYMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1066-26-8 "CAS Registry Number" xref: Gmelin:174471 "Gmelin Registry Number" is_a: CHEBI:55386 is_a: CHEBI:38700 relationship: has_part CHEBI:55390 [Term] id: CHEBI:55388 name: disodium acetylide def: "The salt formed from the acetylide dianion and two sodium cations." [] synonym: "disodium ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2Na2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2.2Na/c1-2;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAJKHNTVDCZXPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3674825 "Beilstein Registry Number" is_a: CHEBI:55386 is_a: CHEBI:38700 relationship: has_part CHEBI:30081 [Term] id: CHEBI:31363 name: carumonam sodium def: "The disodium salt of carumonam." [] synonym: "Carumonam sodium" EXACT [KEGG COMPOUND:] synonym: "Carumonam disodium salt" RELATED [ChemIDplus:] synonym: "disodium ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N6O10S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H12N6Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGGXRVPCJUKHTQ-AHCAJXDVSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01560 "KEGG DRUG" xref: KEGG COMPOUND:86832-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C13016 "KEGG COMPOUND" xref: ChemIDplus:86832-68-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55492 [Term] id: CHEBI:31384 name: cefuzonam sodium def: "The sodium salt of cefuzonam." [] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "CZON" RELATED [ChemIDplus:] synonym: "cefzoname sodium" RELATED [ChemIDplus:] synonym: "C16H14N7O5S4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C16H14N7NaO5S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N7O5S4.Na/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8;/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b21-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMSQWPLFBUUKW-IXLPVNPSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01687 "KEGG DRUG" xref: ChemIDplus:82219-81-6 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55494 [Term] id: CHEBI:3512 name: ceftizoxime sodium def: "The sodium salt of ceftizoxime." [] synonym: "CZX" RELATED [KEGG DRUG:] synonym: "Ceftizoxime sodium" EXACT [KEGG COMPOUND:] synonym: "Ceftizoxim-natrium" RELATED [ChemIDplus:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N5O5S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C13H12N5NaO5S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADLFUPFRVXCDMO-LIGXYSTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08118 "KEGG COMPOUND" xref: KEGG DRUG:D00923 "KEGG DRUG" xref: ChemIDplus:68401-82-1 "CAS Registry Number" xref: ChEMBL:774970 "ChEMBL COMPOUND" xref: KEGG COMPOUND:68401-82-1 "CAS Registry Number" xref: Beilstein:8464032 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55498 [Term] id: CHEBI:59033 name: metamizole sodium def: "The sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic." [] synonym: "meamizol sodico" RELATED INN [DrugBank:] synonym: "Novalgin" RELATED [ChemIDplus:] synonym: "Methylmelubrin" RELATED [ChemIDplus:] synonym: "Mexican aspirin" RELATED [ChEBI:] synonym: "aminopyrine sodium sulfonate" RELATED [NIST Chemistry WebBook:] synonym: "dipyrone [anhydrous]" RELATED [NIST Chemistry WebBook:] synonym: "Sulpyrine" RELATED [ChemIDplus:] synonym: "Analgin" RELATED [ChemIDplus:] synonym: "Algocalmin" RELATED [ChemIDplus:] synonym: "Analgin (sodium salt)" RELATED [ChEBI:] synonym: "sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dipyrone" RELATED [DrugBank:] synonym: "Noraminophenazone methanesulfonate sodium salt" RELATED [ChemIDplus:] synonym: "metamizole sodique" RELATED INN [DrugBank:] synonym: "Methampyrone" RELATED [ChemIDplus:] synonym: "Sodium (antipyrinylmethylamino)methanesulfonate" RELATED [ChemIDplus:] synonym: "Neomelurbrin" RELATED [ChemIDplus:] synonym: "Sodium methylaminoantipyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "metamizolum natricum" RELATED INN [DrugBank:] synonym: "Sodium noramidopyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "Noraminophenazone sodium mesylate" RELATED [ChemIDplus:] synonym: "C13H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGAAPFSPWAYTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:3044874 "PubMed citation" xref: Wikipedia:Metamizole "Wikipedia" xref: CiteXplore:15137974 "PubMed citation" xref: CiteXplore:15851637 "PubMed citation" xref: CiteXplore:3425858 "PubMed citation" xref: CiteXplore:21446784 "PubMed citation" xref: ChemIDplus:68-89-3 "CAS Registry Number" xref: Reaxys:3643594 "Reaxys Registry Number" xref: NIST Chemistry WebBook:68-89-3 "CAS Registry Number" xref: CiteXplore:15012736 "PubMed citation" xref: CiteXplore:17435797 "PubMed citation" xref: ChEMBL:551916 "ChEMBL COMPOUND" xref: KEGG DRUG:D08190 "KEGG DRUG" xref: DrugBank:DB04817 "DrugBank" is_a: CHEBI:26410 is_a: CHEBI:38700 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35493 relationship: has_functional_parent CHEBI:31225 relationship: has_part CHEBI:62086 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35544 [Term] id: CHEBI:128458 name: disodium cromoglycate alt_id: CHEBI:3922 alt_id: CHEBI:106480 alt_id: CHEBI:3923 def: "The disodium salt of cromoglycic acid." [] synonym: "Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)" RELATED [ChemIDplus:] synonym: "cromoglicic acid" RELATED INN [KEGG DRUG:] synonym: "Sodium cromolyn" RELATED [ChemIDplus:] synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "Cromolyn sodium" RELATED [KEGG DRUG:] synonym: "Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan" RELATED [ChemIDplus:] synonym: "disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cromoglicate" RELATED [KEGG DRUG:] synonym: "Cromoglycate disodium" RELATED [ChemIDplus:] synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" RELATED [ChemIDplus:] synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" RELATED [ChemIDplus:] synonym: "Sodium cromoglycate" RELATED [ChemIDplus:] synonym: "Cromolyn" RELATED [KEGG COMPOUND:] synonym: "Natrium cromoglicat" RELATED [ChemIDplus:] synonym: "Cromoglicic acid" RELATED [ChemIDplus:] synonym: "disodium cromoglycate" EXACT [ChEMBL:] synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "Sodium salt of 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid" RELATED [ChEMBL:] synonym: "FPL-670" RELATED [ChEMBL:] synonym: "disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate" RELATED [ChEMBL:] synonym: "disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate" RELATED [ChEMBL:] synonym: "DSCG" RELATED [ChEMBL:] synonym: "C23H14Na2O11" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLARUOGDXDTHEH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00526 "KEGG DRUG" xref: KEGG DRUG:15826-37-6 "CAS Registry Number" xref: Beilstein:3647577 "Beilstein Registry Number" xref: ChemIDplus:16110-51-3 "CAS Registry Number" xref: CiteXplore:3128591 "PubMed citation" xref: ChemIDplus:15826-37-6 "CAS Registry Number" xref: KEGG COMPOUND:16110-51-3 "CAS Registry Number" xref: DrugBank:DB01003 "DrugBank" xref: KEGG DRUG:D07753 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:49167 relationship: has_part CHEBI:59039 [Term] id: CHEBI:9405 name: tartrazine def: "A synthetic lemon yellow azo dye used as a food colouring." [] synonym: "trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "FD & C Yellow no. 5" RELATED [ChemIDplus:] synonym: "Acid yellow 23" RELATED [ChemIDplus:] synonym: "Tartrazine" EXACT [KEGG COMPOUND:] synonym: "CI 19140" RELATED [ChemIDplus:] synonym: "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "C16H9N4O9S2.3Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H9N4Na3O9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMBCXLDXJUMFB-GLCFPVLVSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1934-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C07574 "KEGG COMPOUND" xref: CiteXplore:3425858 "PubMed citation" xref: ChemIDplus:1934-21-0 "CAS Registry Number" xref: Beilstein:906396 "Beilstein Registry Number" is_a: CHEBI:26410 is_a: CHEBI:38700 is_a: CHEBI:37533 relationship: has_role CHEBI:37958 [Term] id: CHEBI:5164 name: fosinopril sodium def: "The sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." [] synonym: "fosinopril sodium" EXACT [KEGG DRUG:] synonym: "sodium (2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45NNaO7P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVTJZMHAIQQZTL-HREVRLCXSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:88889-14-9 "CAS Registry Number" xref: ChemIDplus:88889-14-9 "CAS Registry Number" xref: KEGG DRUG:D00622 "KEGG DRUG" xref: Beilstein:6840563 "Beilstein Registry Number" is_a: CHEBI:26273 is_a: CHEBI:26043 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35674 is_a: CHEBI:38700 relationship: has_part CHEBI:59125 [Term] id: CHEBI:59164 name: balsalazide disodium def: "The dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis." [] synonym: "balsalazide sodium" RELATED [ChEBI:] synonym: "sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)" RELATED [IUPAC:] synonym: "bisalazine disodium" RELATED [ChEBI:] synonym: "disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate" RELATED [ChEBI:] synonym: "bisalazide sodique" RELATED [ChEBI:] synonym: "disodium balsalazide" RELATED [KEGG DRUG:] synonym: "natrii balsalazidum" RELATED [ChEBI:] synonym: "disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate" RELATED [ChEBI:] synonym: "C17H17N3Na2O8" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XDCNKOBSQURQOZ-MVIJUDHYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01014 "DrugBank" xref: KEGG DRUG:150399-21-6 "CAS Registry Number" xref: KEGG DRUG:D02715 "KEGG DRUG" xref: ChemIDplus:150399-21-6 "CAS Registry Number" xref: Beilstein:8245993 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:267413 is_a: CHEBI:35505 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:35475 relationship: has_part CHEBI:59165 [Term] id: CHEBI:140536 name: bromfenac sodium salt def: "The sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form." [] synonym: "bromfenac sodium" RELATED [ChemIDplus:] synonym: "Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate" RELATED [ChEMBL:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11BrNNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZFGMQJYAFHESD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91714-93-1 "CAS Registry Number" xref: Beilstein:6034130 "Beilstein Registry Number" is_a: CHEBI:38700 is_a: CHEBI:22726 is_a: CHEBI:48975 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 is_a: CHEBI:37141 relationship: has_part CHEBI:59175 [Term] id: CHEBI:59176 name: bromfenac sodium salt sesquihydrate def: "The sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." [] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [IUPAC:] synonym: "sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate" RELATED [ChemIDplus:] synonym: "bromfenac sodium hydrate" RELATED [KEGG DRUG:] synonym: "bromfenac sodium" RELATED [KEGG DRUG:] synonym: "sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromfenac monosodium salt sesquihydrate" RELATED [ChEBI:] synonym: "C30H28Br2N2Na2O9" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PPOSVVJOVKVBPW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00963 "DrugBank" xref: ChemIDplus:120638-55-3 "CAS Registry Number" xref: KEGG DRUG:D03163 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 is_a: CHEBI:22726 is_a: CHEBI:48975 is_a: CHEBI:35505 is_a: CHEBI:37141 relationship: has_part CHEBI:59175 [Term] id: CHEBI:31377 name: cefpiramide sodium def: "The sodium salt of cefpiramide." [] synonym: "sodium (6R,7R)-7-((R)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:] synonym: "Cefpiramide sodium" EXACT [KEGG COMPOUND:] synonym: "sodium (6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23N8NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIWWMGQFMUUYIY-ALLHVENQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13376 "KEGG COMPOUND" xref: ChemIDplus:74849-93-7 "CAS Registry Number" xref: KEGG DRUG:D01904 "KEGG DRUG" xref: DrugBank:DB00430 "DrugBank" xref: KEGG COMPOUND:74849-93-7 "CAS Registry Number" xref: ChEMBL:774623 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:59214 [Term] id: CHEBI:3545 name: cephapirin sodium def: "The sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci." [] synonym: "Sodium cefapirin" RELATED [KEGG COMPOUND:] synonym: "monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephapirin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "Cefapirin sodium" RELATED [KEGG COMPOUND:] synonym: "C17H16N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEOUKPOQQEQSX-OALZAMAHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00908 "KEGG DRUG" xref: ChemIDplus:24356-60-3 "CAS Registry Number" xref: Patent:US3422100 "Patent" xref: Patent:US3503967 "Patent" xref: KEGG COMPOUND:24356-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C08101 "KEGG COMPOUND" xref: DrugBank:DB01139 "DrugBank" xref: ChEMBL:774994 "ChEMBL COMPOUND" xref: Patent:US3578661 "Patent" xref: Beilstein:4900637 "Beilstein Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:38700 relationship: has_part CHEBI:59217 [Term] id: CHEBI:59247 name: sulcofuron-sodium def: "The sodium salt of sulcofuron." [] synonym: "N-3,4-Dichlorophenyl N-5-chloro-2-(2-sodium sulfonyl-4-chlorophenoxy)phenyl urea" RELATED [ChemIDplus:] synonym: "sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3,4-Dichlorophenyl)-N'-2-(2-sulfo-4-chlorophenoxy)-5-chlorophenyl urea sodium salt" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate" RELATED [ChemIDplus:] synonym: "Sulcofuron" RELATED [ChemIDplus:] synonym: "C19H11Cl4N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMGNJWORLGLLHQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3567-25-7 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:25705 is_a: CHEBI:38700 relationship: has_role CHEBI:53000 is_a: CHEBI:47857 relationship: has_part CHEBI:59248 [Term] id: CHEBI:34617 name: cefotetan disodium def: "The disodium salt of cefotetan." [] synonym: "disodium 7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefotetan disodium" EXACT [KEGG COMPOUND:] synonym: "Cefotetan sodium" RELATED [KEGG COMPOUND:] synonym: "disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N7Na2O8S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQQALMSFFARWPK-GLHLDKNHSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74356-00-6 "CAS Registry Number" xref: KEGG DRUG:D02228 "KEGG DRUG" xref: ChEMBL:775049 "ChEMBL COMPOUND" xref: Beilstein:5716628 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59358 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59390 name: cephalexin sodium def: "The sodium salt of cephalexin." [] synonym: "cefalexin sodium" RELATED [ChEBI:] synonym: "sodium (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S.Na/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDYPHVJLWMLJI-CYJZLJNKSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00567 "DrugBank" xref: Beilstein:8376600 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59392 [Term] id: CHEBI:3559 name: cerivastatin sodium def: "The sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." [] synonym: "(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate" RELATED [ChemIDplus:] synonym: "sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33FNNaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPUADMRJQVPIAS-QCVDVZFFSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00439 "DrugBank" xref: KEGG DRUG:D00889 "KEGG DRUG" xref: Beilstein:8466341 "Beilstein Registry Number" xref: ChEMBL:774514 "ChEMBL COMPOUND" xref: ChemIDplus:143201-11-0 "CAS Registry Number" xref: Patent:US5177080 "Patent" is_a: CHEBI:38700 relationship: has_part CHEBI:406059 relationship: has_role CHEBI:35664 relationship: has_role CHEBI:35679 [Term] id: CHEBI:59511 name: cilastatin sodium def: "The monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products." [] synonym: "sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "sodium (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate" RELATED [ChemIDplus:] synonym: "sodium (2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt" RELATED [ChEBI:] synonym: "C16H25N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXPBTTUOVWMPJN-QBNHLFMHSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:775008 "ChEMBL COMPOUND" xref: Beilstein:8179743 "Beilstein Registry Number" xref: DrugBank:DB01597 "DrugBank" xref: KEGG DRUG:D02194 "KEGG DRUG" xref: ChemIDplus:81129-83-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59512 relationship: has_role CHEBI:59499 relationship: has_role CHEBI:37670 [Term] id: CHEBI:7477 name: naproxen sodium def: "The sodium salt of naproxen." [] synonym: "sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate" RELATED [ChemIDplus:] synonym: "C14H13NaO3" RELATED FORMULA [ChEBI:] synonym: "C14H13O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBRNDSHEYLDJV-FVGYRXGTSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26159-34-2 "CAS Registry Number" xref: DrugBank:DB00788 "DrugBank" xref: Beilstein:6378035 "Beilstein Registry Number" xref: ChEMBL:774757 "ChEMBL COMPOUND" xref: KEGG DRUG:D00970 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:59527 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35475 [Term] id: CHEBI:59586 name: clodronic acid disodium salt def: "The disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "clodronate disodium" RELATED [KEGG DRUG:] synonym: "disodium (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "clodronate sodium" RELATED [ChemIDplus:] synonym: "sodium clodronate" RELATED [ChemIDplus:] synonym: "disodium clodronate" RELATED [ChemIDplus:] synonym: "clodronic acid disodium salt" EXACT [KEGG DRUG:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium dichloromethylene diphosphonate" RELATED [ChemIDplus:] synonym: "disodium dihydrogen (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "disodium (dichloromethylene)bisphosphonate" RELATED [ChemIDplus:] synonym: "CH2Cl2Na2O6P2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJKBJIYDJLVSAO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5841154 "Beilstein Registry Number" xref: ChEMBL:1044072 "ChEMBL COMPOUND" xref: KEGG DRUG:22560-50-5 "CAS Registry Number" xref: ChemIDplus:22560-50-5 "CAS Registry Number" xref: KEGG DRUG:D07720 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:59585 relationship: has_role CHEBI:50646 is_a: CHEBI:64708 [Term] id: CHEBI:59587 name: disodium clodronate tetrahydrate def: "The tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "disodium (dichloromethylene)disphosphonate tetrahydrate" RELATED [ChEBI:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water (1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "clodronate disodium" RELATED [ChEBI:] synonym: "clodronate disodium tetrahydrate" RELATED [ChEBI:] synonym: "CH10Cl2Na2O10P2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XWHPUCFOTRBMGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 relationship: has_part CHEBI:59586 relationship: has_role CHEBI:50646 is_a: CHEBI:64708 [Term] id: CHEBI:34650 name: colistimethate sodium alt_id: CHEBI:597110 def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic derivative, it is used in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." [] synonym: "sodium colistinemethanesulfonate" RELATED [ChemIDplus:] synonym: "colistimethate sodium" RELATED INN [ChemIDplus:] synonym: "Colistin sodium methanesulfonate" RELATED [KEGG COMPOUND:] synonym: "sodium colistimethate" RELATED [ChemIDplus:] synonym: "pentasodium colistinmethanesulfonate" RELATED [ChemIDplus:] synonym: "colistimethate" RELATED [DrugBank:] synonym: "colistin sulfomethate sodium" RELATED [ChemIDplus:] synonym: "sodium colistin methanesulfonate" RELATED [ChemIDplus:] synonym: "colistin sulfomethate" RELATED [ChemIDplus:] synonym: "Colistimethate sodium" EXACT [KEGG COMPOUND:] synonym: "Colistin methanesulfonate" RELATED [ChEMBL:] synonym: "C57H102N16Na5O28S5R" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C13553 "KEGG COMPOUND" xref: DrugBank:DB01111 "DrugBank" xref: ChemIDplus:8068-28-8 "CAS Registry Number" xref: KEGG COMPOUND:8068-28-8 "CAS Registry Number" xref: CiteXplore:18625681 "PubMed citation" xref: CiteXplore:16931410 "PubMed citation" xref: KEGG DRUG:D02049 "KEGG DRUG" is_a: CHEBI:59062 relationship: has_functional_parent CHEBI:37943 is_a: CHEBI:25903 relationship: has_role CHEBI:50266 is_a: CHEBI:38700 relationship: has_part CHEBI:59661 relationship: has_part CHEBI:59663 relationship: has_part CHEBI:59664 [Term] id: CHEBI:59663 name: colistin A sodium methanesulfonate def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "polymyxin E1 sulfomethate sodium" RELATED [ChEBI:] synonym: "polymyxin E1 sodium methanesulfonate" RELATED [ChEBI:] synonym: "colistin A sulfomethate sodium" RELATED [ChEBI:] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H105N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQWHCHZFYPIVRV-VLLYEMIKSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:59064 is_a: CHEBI:59062 is_a: CHEBI:25903 relationship: has_part CHEBI:59666 [Term] id: CHEBI:59664 name: colistin B sodium methanesulfonate def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E2 sulfomethate sodium" RELATED [ChEBI:] synonym: "colistin B sulfomethate sodium" RELATED [ChEBI:] synonym: "polymyxin E2 sodium methanesulfonate" RELATED [ChEBI:] synonym: "C57H103N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H108N16O28S5.5Na/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95;;;;;/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZLRYLCDDODFHL-WSNMVEPOSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:59673 relationship: has_part CHEBI:59667 is_a: CHEBI:25903 is_a: CHEBI:59062 [Term] id: CHEBI:4318 name: dantrolene sodium (anhydrous) def: "The anhydrous sodium salt of dantrolene." [] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin sodium" RELATED [ChemIDplus:] synonym: "anhydrous dantrolene sodium" RELATED [ChEBI:] synonym: "Dantrolene sodium anhydrous" RELATED [KEGG COMPOUND:] synonym: "dantrolene sodium" RELATED [ChemIDplus:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9N4NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSRLIXGNPXAZHD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07933 "KEGG COMPOUND" xref: Beilstein:5698800 "Beilstein Registry Number" xref: ChEMBL:1206014 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:59697 [Term] id: CHEBI:184644 name: dantrolene sodium hemiheptahydrate def: "A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium." [] synonym: "dantrolene sodium" RELATED [ChEBI:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "DANTROLENE SODIUM" RELATED [ChEMBL:] synonym: "C28H32N8Na2O17" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LTWQNYPDAUSXBC-CDJGKPBYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:24868-20-0 "CAS Registry Number" xref: ChEMBL:10354395 "PubMed citation" xref: KEGG DRUG:D02274 "KEGG DRUG" xref: ChEMBL:3806610 "PubMed citation" xref: ChemIDplus:24868-20-0 "CAS Registry Number" xref: DrugBank:DB01219 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:4318 relationship: has_role CHEBI:51371 [Term] id: CHEBI:59715 name: sodium squarate def: "The disodium salt of squaric acid." [] synonym: "disodium squarate" RELATED [ChEBI:] synonym: "disodium 3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4Na2O4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4.2Na/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNUVOQUVNRHMOA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6541909 "Beilstein Registry Number" is_a: CHEBI:59713 is_a: CHEBI:38700 [Term] id: CHEBI:60070 name: ertapenem sodium def: "The monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required." [] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxyphenyl)carbamoyl]-3-pyrrolidinyl}thio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:] synonym: "C22H24N3NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXNAQFZBWUNWJM-HRXMHBOMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8182202 "Beilstein Registry Number" xref: DrugBank:DB00303 "DrugBank" xref: ChEMBL:329172 "ChEMBL COMPOUND" xref: KEGG DRUG:D04049 "KEGG DRUG" xref: ChemIDplus:153773-82-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60071 relationship: has_role CHEBI:36047 [Term] id: CHEBI:141644 name: trisodium phosphonoformate def: "The trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." [] synonym: "trisodium phosphonoformate" EXACT [ChEMBL:] synonym: "trisodium dioxidophosphinecarboxylate oxide" RELATED [ChEMBL:] synonym: "foscarnet sodium" RELATED INN [KEGG DRUG:] synonym: "trisodium carboxyphosphate (anhydrous)" RELATED [ChEBI:] synonym: "foscarneto sodico" RELATED INN [ChemIDplus:] synonym: "FOSCARNET SODIUM" RELATED [ChEMBL:] synonym: "foscarnet sodique" RELATED INN [ChemIDplus:] synonym: "foscarnetum natricum" RELATED INN [ChemIDplus:] synonym: "trisodium carboxyphosphate" RELATED [ChemIDplus:] synonym: "foscarnet sodium" RELATED [ChEMBL:] synonym: "trisodium phosphonoformate (anhydrous)" RELATED [ChEBI:] synonym: "CNa3O5P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFHAXXVZCFXGOQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63585-09-1 "CAS Registry Number" xref: KEGG DRUG:D00579 "KEGG DRUG" xref: DrugBank:DB00529 "DrugBank" xref: KEGG DRUG:63585-09-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60268 relationship: has_role CHEBI:36044 is_a: CHEBI:64708 [Term] id: CHEBI:60269 name: trisodium phosphonoformate hexahydrate def: "The hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." [] synonym: "trisodium phosphonoformate hexahydrate" EXACT [KEGG DRUG:] synonym: "foscarnet sodium hexahydrate" RELATED [KEGG DRUG:] synonym: "CH12Na3O11P" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRVASBWNRYBFD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:34156-56-4 "CAS Registry Number" xref: DrugBank:DB00529 "DrugBank" xref: ChemIDplus:34156-56-4 "CAS Registry Number" xref: KEGG DRUG:D02267 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:141644 relationship: has_role CHEBI:36044 is_a: CHEBI:64708 [Term] id: CHEBI:60773 name: porfimer sodium def: "The sodium salt of porfimer. The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2. After addition of hydrochloric acid and/or sodium hydroxide to pH 7.2 - 7.9, it is used as a photosensitiser in photodynamic therapy of non-small cell lung cancer, oesophageal cancer, and superficial bladder cancer. The drug is administered by slow intravenous injection and accumulates in malignant tissue. After 40-50 hours, it is activated by laser light at 630 nm, delivered to the tumour using a fibre optic guide. Subsequent spin transfer to oxygen molecules within the tissue, generates highly reactive singlet oxygen, and subsequent radical reactions generate superoxide and hydroxyl radicals. Propagation of radical reactions ultimately kills the tumour cells." [] synonym: "porfimer sodico" RELATED INN [ChemIDplus:] synonym: "Photofrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "porfimer sodium" RELATED INN [ChemIDplus:] synonym: "porfimerum natricum" RELATED INN [ChemIDplus:] synonym: "porfimere sodique" RELATED INN [ChemIDplus:] synonym: "C96H96N12Na5O13R3" RELATED FORMULA [ChEBI:] xref: DrugBank:DB00707 "DrugBank" xref: Reaxys:8537222 "Reaxys Registry Number" xref: ChemIDplus:87806-31-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_part CHEBI:60774 [Term] id: CHEBI:6834 name: methohexital sodium def: "The sodium salt of methohexital." [] synonym: "Brevital sodium" RELATED BRAND_NAME [ChemIDplus:] synonym: "Brietal Sodium" RELATED BRAND_NAME [ChEBI:] synonym: "sodium methohexital" RELATED [ChemIDplus:] synonym: "sodium 5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 5-allyl-1-methyl-5-(1-methyl-2- pentynyl)barbiturate" RELATED [ChemIDplus:] synonym: "methohexitone sodium" RELATED [ChemIDplus:] synonym: "Brevital" RELATED BRAND_NAME [ChemIDplus:] synonym: "C14H17N2NaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXZREBVGAGZHS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00712 "KEGG DRUG" xref: ChemIDplus:309-36-4 "CAS Registry Number" xref: DrugBank:DB00474 "DrugBank" xref: ChEMBL:138588 "ChEMBL COMPOUND" xref: Reaxys:4284264 "Reaxys Registry Number" xref: Patent:US2872448 "Patent" xref: KEGG DRUG:309-36-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60792 relationship: has_role CHEBI:38877 [Term] id: CHEBI:32124 name: secobarbital sodium def: "The monosodium salt of secobarbital." [] synonym: "sodium secobarbital" RELATED [ChemIDplus:] synonym: "sodium 2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "secobarbitone sodium" RELATED [ChemIDplus:] synonym: "sodium 5-allyl-5-(1-methylbutyl)barbiturate" RELATED [ChemIDplus:] xref: KEGG DRUG:D01310 "KEGG DRUG" xref: ChemIDplus:309-43-3 "CAS Registry Number" xref: DrugBank:DB00418 "DrugBank" xref: KEGG DRUG:309-43-3 "CAS Registry Number" xref: Reaxys:5369275 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60810 relationship: has_role CHEBI:60807 relationship: has_role CHEBI:50268 relationship: has_role CHEBI:35717 [Term] id: CHEBI:61000 name: erythrosine sodium def: "An organic sodium salt that has as its counterion a tetraiodofluorescein dianion." [] synonym: "disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrosin" RELATED [ChemIDplus:] synonym: "FD&C Red No. 3" RELATED [ChemIDplus:] synonym: "1427 Red" RELATED [ChemIDplus:] synonym: "Erythrosine sodium (close form)" RELATED [ChemIDplus:] synonym: "Acid red 51" RELATED [ChemIDplus:] synonym: "Erythrosine" RELATED [ChemIDplus:] synonym: "2,4,5,7-Tetraiodofluorescein disodium salt" RELATED [ChemIDplus:] synonym: "1671 Red" RELATED [ChemIDplus:] synonym: "Erythrosin BS" RELATED [ChemIDplus:] synonym: "3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium salt" RELATED [ChemIDplus:] synonym: "2',4',5',7'-Tetraiodofluoroescein disodium salt" RELATED [ChemIDplus:] synonym: "Erythrosin B" RELATED [ChemIDplus:] synonym: "Erythrosin B sodium salt" RELATED [ChemIDplus:] synonym: "Food Color Red 3" RELATED [ChemIDplus:] synonym: "Aizen Food Red 3" RELATED [ChemIDplus:] synonym: "Aizen erythrosine" RELATED [ChemIDplus:] synonym: "C20H8I4Na2O5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,9,18,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPPCKNTXBSLNK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15206583 "PubMed citation" xref: ChemIDplus:16423-68-0 "CAS Registry Number" xref: Reaxys:3583865 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:31632 name: fondaparinux sodium def: "An organic sodium salt, being the decasodium salt of fondaparinux." [] synonym: "Arixtra" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, decasodium salt" RELATED [ChemIDplus:] synonym: "decasodium methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H45N3Na10O49S8" RELATED FORMULA [ChEBI:] synonym: "C31H43N3O49S8.10Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEKSTYNIJLDDAZ-JASSWCPGSA-F" RELATED InChIKey [ChEBI:] xref: CiteXplore:19636575 "PubMed citation" xref: KEGG DRUG:114870-03-0 "CAS Registry Number" xref: Reaxys:11096637 "Reaxys Registry Number" xref: KEGG DRUG:D01844 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:61038 [Term] id: CHEBI:61039 name: sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose def: "An organic sodium salt comprising the monosodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine" [] synonym: "sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "sodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NNaO14S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YODWMXAQPLYMJP-CZTWLNPSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61041 [Term] id: CHEBI:61045 name: sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine def: "An organic sodium salt comprising the monosodium salt of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine." [] synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "Na beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Na beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "C22H37N2NaO19S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKDTXZLXUULRO-GDZJUOCTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61046 [Term] id: CHEBI:61052 name: disodium 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine def: "An organic sodium salt comprising the disodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" [] synonym: "Na2 6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "disodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46N2Na2O27S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2.2Na/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48;;/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWQYROMSQCSTM-XTBFJDAWSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61054 [Term] id: CHEBI:61217 name: monosodium benzylpenicilloate def: "An organic sodium salt having benzylpenicilloate as the counterion." [] synonym: "monosodium D-alpha-benzylpenicilloate" RELATED [ChEBI:] synonym: "sodium (2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLWEQBVKFKCSB-GRMSKOJTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13761469 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61220 [Term] id: CHEBI:61226 name: 2-benzyl-4-sodium oxidomethylene-5-oxazolone def: "An organic sodium salt having 2-benzyl-4-oxidomethylene-5-oxazolone as the counterion." [] synonym: "sodium (2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzyl-4-sodium hydroxymethylene-5-oxazolone" RELATED [ChEBI:] synonym: "2-benzyl-4-hydroxymethylene-5-oxazolinone sodium salt" RELATED [ChEBI:] synonym: "C11H8NNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPXVQIOSITVUNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_part CHEBI:61228 [Term] id: CHEBI:9561 name: thiopental sodium def: "An organic sodium salt having thiopental(1-) as the counter-ion." [] synonym: "thiopental sodium" RELATED INN [ChemIDplus:] synonym: "sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:] synonym: "sodium pentothal" RELATED [ChemIDplus:] synonym: "sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:] synonym: "thiopentone sodium" RELATED [ChEBI:] synonym: "sodium thiopental" RELATED [ChemIDplus:] synonym: "thiopental sodique" RELATED INN [ChemIDplus:] synonym: "monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate" RELATED [ChemIDplus:] synonym: "penthiobarbital sodium" RELATED [ChemIDplus:] synonym: "thiopentalum natricum" RELATED INN [ChemIDplus:] synonym: "tiopental sodico" RELATED INN [ChemIDplus:] synonym: "sodium thiopentobarbital" RELATED [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium thiopentone" RELATED [ChemIDplus:] synonym: "sodium pentothiobarbital" RELATED [ChemIDplus:] synonym: "C11H17N2NaO2S" RELATED FORMULA [ChEBI:] synonym: "C11H17N2O2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLILQARPMWUHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-73-8 "CAS Registry Number" xref: KEGG DRUG:71-73-8 "CAS Registry Number" xref: Patent:US2153729 "Patent" xref: Reaxys:5198928 "Reaxys Registry Number" xref: Wikipedia:Thiopental "Wikipedia" xref: ChEMBL:138569 "ChEMBL COMPOUND" xref: Patent:US2876225 "Patent" xref: DrugBank:DB00599 "DrugBank" xref: KEGG DRUG:D00714 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:38877 relationship: has_part CHEBI:61485 [Term] id: CHEBI:62956 name: sodium dimethylarsinate def: "The organic sodium salt of dimethylarsinate." [] synonym: "sodium dimethyl arsonide" RELATED [SUBMITTER:] synonym: "((Dimethylarsino)oxy)sodium As-oxide" RELATED [ChemIDplus:] synonym: "Dimethylarsinic acid sodium salt" RELATED [ChemIDplus:] synonym: "Cacodylate de sodium" RELATED [ChemIDplus:] synonym: "Hydroxydimethylarsine oxide, sodium salt" RELATED [ChemIDplus:] synonym: "Sodium salt of cacodylic acid" RELATED [ChemIDplus:] synonym: "Sodium dimethyl arsinate" RELATED [ChemIDplus:] synonym: "sodium cacodylate" RELATED [SUBMITTER:] synonym: "((Dimethylarsino)oxy)sodium-As-oxide" RELATED [ChemIDplus:] synonym: "Cacodylic acid sodium salt" RELATED [ChemIDplus:] synonym: "C2H6AsNaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].C[As](C)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHQKEDIOMGYHEB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3702348 "Reaxys Registry Number" xref: SUBMITTER:124-65-2 "CAS Registry Number" xref: CiteXplore:161110 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:16223 relationship: has_role CHEBI:35225 relationship: has_role CHEBI:24527 [Term] id: CHEBI:62955 name: sodium 2-(N-morpholino)ethanesulfonate def: "The organic sodium salt that is the sodium salt of 2-(N-morpholino)ethanesulfonic acid." [] synonym: "MES sodium salt" RELATED [SUBMITTER:] synonym: "sodium MES" RELATED [SUBMITTER:] synonym: "MES-Na" RELATED [ChEBI:] synonym: "sodium 2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-(N-Morpholino)ethanesulfonic acid sodium salt" RELATED [SUBMITTER:] synonym: "4-Morpholineethanesulfonic acid, sodium salt (1:1)" RELATED [ChemIDplus:] synonym: "Sodium 4-morpholin-1-ylethylsulphonate" RELATED [ChemIDplus:] synonym: "4-Morpholineethanesulfonic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NNaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRHWMYKYLWNHTL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71119-23-8 "CAS Registry Number" xref: SUBMITTER:3765682 "Beilstein Registry Number" xref: Reaxys:3765682 "Reaxys Registry Number" xref: SUBMITTER:71119-23-8 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39006 [Term] id: CHEBI:62965 name: sodium formate def: "The organic sodium salt of formic acid." [] synonym: "Sodium methanoate" RELATED [NIST Chemistry WebBook:] synonym: "formic acid, sodium salt" RELATED [SUBMITTER:] synonym: "Formic acid, sodium salt (1:1)" RELATED [ChemIDplus:] synonym: "FORMIC ACID, NA SALT" RELATED [ChemIDplus:] synonym: "sodium formiate" RELATED [ChEBI:] synonym: "CHNaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLBBKKJFGFRGMU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3595134 "Reaxys Registry Number" xref: NIST Chemistry WebBook:141-53-7 "CAS Registry Number" xref: CiteXplore:21760741 "PubMed citation" xref: SUBMITTER:141-53-7 "CAS Registry Number" xref: ChEMBL:404382 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:30751 relationship: has_role CHEBI:35225 [Term] id: CHEBI:62983 name: sodium malonate def: "The organic sodium salt formed between sodium and malonic acid (molar ratio 2:1)." [] synonym: "disodium propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanedioic acid, sodium salt (1:2)" RELATED [ChemIDplus:] synonym: "sodium malonate dibasic" RELATED [SUBMITTER:] synonym: "Malonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "Propanedioic acid, disodium salt" RELATED [ChemIDplus:] synonym: "malonic acid disodium salt" RELATED [SUBMITTER:] synonym: "disodium malonate" RELATED [SUBMITTER:] synonym: "Malonic acid, sodium salt" RELATED [ChemIDplus:] synonym: "C3H2Na2O4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PRWXGRGLHYDWPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3917013 "Reaxys Registry Number" xref: ChemIDplus:141-95-7 "CAS Registry Number" xref: CiteXplore:IND43917332 "Agricola citation" xref: ChEMBL:404415 "ChEMBL COMPOUND" xref: Patent:CN101589666 "Patent" is_a: CHEBI:38700 relationship: has_part CHEBI:15792 [Term] id: CHEBI:63017 name: sodium L-tartrate def: "The organic sodium salt that is the disodium salt of L-tartaric acid." [] synonym: "Tartaric acid, disodium salt" RELATED [ChemIDplus:] synonym: "disodium (R-(R*,R*))-2,3-dihydroxybutanedioate" RELATED [ChemIDplus:] synonym: "Sodium L-(+)-tartrate" RELATED [ChemIDplus:] synonym: "Bisodium tartrate" RELATED [ChemIDplus:] synonym: "disodium tartrate" RELATED [SUBMITTER:] synonym: "(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt" RELATED [ChemIDplus:] synonym: "Sodium tartrate" RELATED [ChEBI:] synonym: "disodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium salt of L-(+)-tartaric acid" RELATED [ChemIDplus:] synonym: "Disodium L-(+)-tartrate" RELATED [ChemIDplus:] synonym: "C4H4Na2O6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HELHAJAZNSDZJO-OLXYHTOASA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:5319817 "Reaxys Registry Number" xref: ChemIDplus:868-18-8 "CAS Registry Number" xref: Patent:CN101643409 "Patent" xref: Wikipedia:Sodium_tartrate "Wikipedia" is_a: CHEBI:38700 relationship: has_part CHEBI:30924 relationship: has_role CHEBI:63047 [Term] id: CHEBI:63019 name: potassium sodium L-tartrate def: "The organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1)." [] synonym: "sodium potassium tartrate" RELATED [ChEBI:] synonym: "Seignette salt" RELATED [ChemIDplus:] synonym: "Monopotassium monosodium tartrate" RELATED [ChemIDplus:] synonym: "Sodium potassium L-tartrate" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxybutanedioic acid, monopotassium monosodium salt" RELATED [ChemIDplus:] synonym: "potassium sodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium potassium salt of L-(+)-tartaric acid" RELATED [ChemIDplus:] synonym: "Rochelle salt" RELATED [ChemIDplus:] synonym: "Tartaric acid, monopotassium monosodium salt" RELATED [ChemIDplus:] synonym: "ROCHELLE SALTS" RELATED [SUBMITTER:] synonym: "C4H4KNaO6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCNRYVRMXRIQR-OLXYHTOASA-L" RELATED InChIKey [ChEBI:] xref: Wikipedia:Potassium_sodium_tartrate "Wikipedia" xref: Reaxys:5789357 "Reaxys Registry Number" xref: ChemIDplus:304-59-6 "CAS Registry Number" is_a: CHEBI:26218 is_a: CHEBI:38700 relationship: has_part CHEBI:30924 relationship: has_role CHEBI:50503 [Term] id: CHEBI:63055 name: disodium PIPES def: "An organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent." [] synonym: "Piperazine, N,N'-bis(2-ethanesulfonic acid) disodium salt" RELATED [ChemIDplus:] synonym: "PIPES disodium salt" RELATED [SUBMITTER:] synonym: "1,4-Piperazinediethanesulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "1,4-Piperazinediethanesulfonic acid, sodium salt (1:2)" RELATED [ChemIDplus:] synonym: "disodium 2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium piperazine-1,4-diethanesulphonate" RELATED [ChemIDplus:] synonym: "1,4-Piperazinediethanesulfonic acid disodium salt" RELATED [SUBMITTER:] synonym: "Piperazine-1,4-bis(2-ethanesulfonic acid) disodium salt" RELATED [SUBMITTER:] synonym: "C8H16N2Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMHSTJRPSVFLMT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76836-02-7 "CAS Registry Number" xref: Reaxys:9453872 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39034 relationship: has_role CHEBI:35225 [Term] id: CHEBI:63125 name: EDTA trisodium salt def: "The organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA." [] synonym: "(ethylenedinitrilo)tetraacetic acid trisodium salt" RELATED [ChEBI:] synonym: "N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium salt" RELATED [ChEBI:] synonym: "edetate trisodium" RELATED [ChEBI:] synonym: "EDTA trisodium" RELATED [ChEBI:] synonym: "ethylenediaminetetraacetic acid trisodium salt" RELATED [SUBMITTER:] synonym: "trisodium 2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium ethylenediaminetetraacetate" RELATED [ChEBI:] synonym: "trisodium salt of ethylenediaminetetraacetic acid" RELATED [ChEBI:] synonym: "C10H13N2Na3O8" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZKRHPLGUJDVAR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:5843772 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:63131 [Term] id: CHEBI:63077 name: monosodium PIPES def: "An organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent." [] synonym: "sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium PIPES" RELATED [ChEBI:] synonym: "Sodium hydrogen piperazine-1,4-diethanesulphonate" RELATED [ChemIDplus:] synonym: "1,4-piperazinediethanesulfonic acid sodium salt" RELATED [SUBMITTER:] synonym: "piperazine-N,N'-bis(2-ethanesulfonic acid) sodium salt" RELATED [SUBMITTER:] synonym: "1,4-Piperazinediethanesulfonic acid, sodium salt (1:1)" RELATED [ChemIDplus:] synonym: "Piperazine-1,4-diethanesulfonate, sodium salt" RELATED [ChemIDplus:] synonym: "PIPES monosodium salt" RELATED [ChEBI:] synonym: "PIPES monosodium" RELATED [ChemIDplus:] synonym: "1,4-Piperazinediethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "C8H17N2NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGAIRCLBMGXCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10010-67-0 "CAS Registry Number" xref: Reaxys:4630397 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:35225 relationship: has_part CHEBI:39034 [Term] id: CHEBI:63639 name: tetrasulfocyanine def: "A heterocyclyl sulfate salt (sodium as counter-ion), in which two sulfated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is an in vivo near-IR fluorescent probe for tumour imaging." [] synonym: "trisodium 2-{(1E,3,E5E,7E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(2-sulfonatoethyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "TSC" RELATED [IUPAC:] synonym: "C32H35N2Na3O12S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].CC(\\C=C\\C=C1\\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N2O12S4.3Na/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40;;;/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAFZTWYRKGACLU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:18241888 "PubMed citation" xref: Patent:EP2289562 "Patent" xref: CiteXplore:20003891 "PubMed citation" xref: CiteXplore:17329818 "PubMed citation" is_a: CHEBI:37839 relationship: has_role CHEBI:39442 is_a: CHEBI:38700 [Term] id: CHEBI:8361 name: pravastatin sodium def: "An organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin." [] synonym: "sodium (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H35NaO7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWBQYTRBTXKKOG-IYNICTALSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1926908 "PubMed citation" xref: Wikipedia:Parvaststin "Wikipedia" xref: KEGG DRUG:81131-70-6 "CAS Registry Number" xref: CiteXplore:1680649 "PubMed citation" xref: KEGG DRUG:D00893 "KEGG DRUG" xref: ChemIDplus:81131-70-6 "CAS Registry Number" xref: Reaxys:4224939 "Reaxys Registry Number" xref: CiteXplore:1425808 "PubMed citation" xref: DrugBank:DB00175 "DrugBank" xref: HMDB:HMDB05022 "HMDB" xref: ChEMBL:130602 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_role CHEBI:35664 relationship: has_part CHEBI:63660 relationship: has_role CHEBI:35821 [Term] id: CHEBI:63614 name: olsalazine sodium alt_id: CHEBI:7771 def: "An organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical" [] synonym: "Disodium 5,5'-azodisalicylate" RELATED [ChemIDplus:] synonym: "disodium 3,3'-azobis (6-hydroxybenzoate)" RELATED [ChEBI:] synonym: "disodium 3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8N2Na2O6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJEFYLVGGFISGT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6054-98-4 "CAS Registry Number" xref: Reaxys:9027885 "Reaxys Registry Number" xref: CiteXplore:1760451 "PubMed citation" xref: CiteXplore:8102399 "PubMed citation" xref: DrugBank:DB01250 "DrugBank" xref: CiteXplore:1442711 "PubMed citation" xref: CiteXplore:2356752 "PubMed citation" xref: CiteXplore:15555743 "PubMed citation" xref: ChemIDplus:6054-98-4 "CAS Registry Number" xref: CiteXplore:1359520 "PubMed citation" xref: CiteXplore:3203708 "PubMed citation" xref: CiteXplore:9726382 "PubMed citation" xref: CiteXplore:3609069 "PubMed citation" xref: CiteXplore:2890550 "PubMed citation" xref: KEGG DRUG:D00727 "KEGG DRUG" xref: CiteXplore:1711964 "PubMed citation" xref: CiteXplore:12000534 "PubMed citation" xref: CiteXplore:3448800 "PubMed citation" xref: CiteXplore:11534339 "PubMed citation" is_a: CHEBI:38700 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:50266 relationship: has_part CHEBI:63719 [Term] id: CHEBI:63722 name: pemetrexed disodium def: "An organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT)." [] synonym: "disodium (2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioate" RELATED [IUPAC:] synonym: "disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19N5Na2O6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYDXNILOWQXUOF-GXKRWWSZSA-L" RELATED InChIKey [ChEBI:] xref: Patent:EP2301909 "Patent" xref: Patent:CN101411710 "Patent" xref: DrugBank:DB00642 "DrugBank" xref: Patent:WO2010028105 "Patent" xref: KEGG DRUG:150399-23-8 "CAS Registry Number" xref: Patent:WO2011064256 "Patent" xref: Patent:EP2334685 "Patent" xref: Patent:US2011196154 "Patent" xref: Patent:US2011124861 "Patent" xref: Patent:CN101560206 "Patent" xref: CiteXplore:20209614 "PubMed citation" xref: Reaxys:8964395 "Reaxys Registry Number" xref: ChemIDplus:150399-23-8 "CAS Registry Number" xref: Patent:US2009181990 "Patent" xref: Patent:WO2011019986 "Patent" xref: CiteXplore:19137122 "PubMed citation" xref: KEGG DRUG:D03828 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:50683 relationship: has_role CHEBI:63721 relationship: has_role CHEBI:63720 relationship: has_part CHEBI:63724 [Term] id: CHEBI:63723 name: pemetrexed disodium heptahydrate def: "An organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT)." [] synonym: "disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "Alimta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Pemetrexed sodium hydrate" RELATED [KEGG DRUG:] synonym: "C20H33N5Na2O13" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJVSMHJWAOSBMD-MYXYZBIASA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00642 "DrugBank" xref: KEGG DRUG:D06503 "KEGG DRUG" xref: Reaxys:15489532 "Reaxys Registry Number" is_a: CHEBI:38700 is_a: CHEBI:35505 relationship: has_part CHEBI:63722 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50683 relationship: has_role CHEBI:63720 relationship: has_role CHEBI:63721 [Term] id: CHEBI:63827 name: bromosulfophthalein sodium def: "An organic sodium salt that is the disodium salt of bromosulfophthalein." [] synonym: "Disodium phenoltetrabromophthalein sulfonate" RELATED [ChemIDplus:] synonym: "bromosulfophthalein disodium salt" RELATED [ChEBI:] synonym: "4,5,6,7-Tetrabromo-3',3''-disulfophenolphthalein disodium salt" RELATED [ChemIDplus:] synonym: "Bromsulfalein" RELATED [ChemIDplus:] synonym: "Sodium bromosulfalein" RELATED [ChemIDplus:] synonym: "Sodium sulphobromophthalein" RELATED [ChemIDplus:] synonym: "Tetrabromophenolsulfophthalein" RELATED [ChemIDplus:] synonym: "Sodium bromosulfophthalein" RELATED [ChemIDplus:] synonym: "Bromosulfalein" RELATED [ChemIDplus:] synonym: "Sodium sulfobromophthalein" RELATED [ChemIDplus:] synonym: "Bromosulfophthalein" RELATED [ChemIDplus:] synonym: "Bromosulphthalein" RELATED [ChemIDplus:] synonym: "disodium 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulphobromophthalein sodium" RELATED [ChemIDplus:] synonym: "Disodium bromosulfophthalein" RELATED [ChemIDplus:] synonym: "Sodium phenol tetrabromophthalein" RELATED [ChemIDplus:] synonym: "C20H8Br4Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAFORRTMVIXHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-67-0 "CAS Registry Number" xref: CiteXplore:920954 "PubMed citation" xref: ChEMBL:554073 "ChEMBL COMPOUND" xref: Reaxys:7110446 "Reaxys Registry Number" is_a: CHEBI:38700 is_a: CHEBI:37141 is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:38085 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:63832 [Term] id: CHEBI:63858 name: sulfacetamide sodium def: "An organic sodium salt that is the monohydrate form of sulfacetamide sodium." [] synonym: "sodium acetyl[(4-aminophenyl)sulfonyl]azanide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfacetamide sodium hydrate" RELATED [ChEBI:] synonym: "Sulphacetamide Sodium" RELATED [DrugBank:] synonym: "sulfacetamide sodium monohydrate" RELATED [ChEBI:] synonym: "Sodium Sulfacetamide" RELATED [DrugBank:] synonym: "C8H11N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHCDKJZZFOUARO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00634 "DrugBank" xref: Reaxys:6994485 "Reaxys Registry Number" xref: ChEMBL:1203972 "ChEMBL COMPOUND" xref: KEGG DRUG:D00871 "KEGG DRUG" is_a: CHEBI:38700 is_a: CHEBI:35505 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:50502 relationship: has_part CHEBI:9327 [Term] id: CHEBI:9327 name: sulfacetamide sodium anhydrous def: "An organic sodium salt that is the monosodium salt of sulfacetamide." [] synonym: "N-Sulfanilylacetamide, sodium salt" RELATED [ChemIDplus:] synonym: "N(1)-acetylsulfanilamide sodium salt" RELATED [ChemIDplus:] synonym: "Sulphacetamide sodium" RELATED [ChemIDplus:] synonym: "N(1)-acetylsulfanilamide sodium" RELATED [ChemIDplus:] synonym: "Sodium sulfanilylacetamide" RELATED [ChemIDplus:] synonym: "Sulfacetamide sodium" RELATED [ChemIDplus:] synonym: "Sodium N-sulfanilylacetamide" RELATED [ChemIDplus:] synonym: "sodium acetyl[(4-aminophenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium sulfacetamide" RELATED [ChemIDplus:] synonym: "C8H9N2NaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQMSFAORUFMASU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21436973 "PubMed citation" xref: ChemIDplus:127-56-0 "CAS Registry Number" xref: CiteXplore:21925368 "PubMed citation" xref: KEGG COMPOUND:C08051 "KEGG COMPOUND" xref: KEGG COMPOUND:127-56-0 "CAS Registry Number" xref: DrugBank:DB00634 "DrugBank" xref: CiteXplore:20729951 "PubMed citation" xref: CiteXplore:20073032 "PubMed citation" xref: CiteXplore:1133718 "PubMed citation" xref: Reaxys:4220398 "Reaxys Registry Number" xref: Patent:US2011223261 "Patent" xref: CiteXplore:19271381 "PubMed citation" xref: CiteXplore:19330270 "PubMed citation" xref: ChEMBL:774367 "ChEMBL COMPOUND" xref: CiteXplore:22267451 "PubMed citation" xref: CiteXplore:21637903 "PubMed citation" xref: CiteXplore:20232584 "PubMed citation" xref: CiteXplore:20447033 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:63857 relationship: has_role CHEBI:50502 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35441 [Term] id: CHEBI:63928 name: menadione sodium sulfonate def: "An organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo." [] synonym: "menadioni natrii bisulfis" RELATED INN [ChemIDplus:] synonym: "2-Methylnaphthoquinone sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "Vitamin K3 sodium bisulfite" RELATED [ChemIDplus:] synonym: "Menaphthone sodium bisulfite" RELATED [ChemIDplus:] synonym: "sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Menadione sodium bisulfite anhydrous" RELATED [ChemIDplus:] synonym: "1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonic acid sodium salt" RELATED [ChemIDplus:] synonym: "Menadione sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "Sodium menadione bisulfite" RELATED [ChemIDplus:] synonym: "sodium dihydromenadione-2-sulfonate" RELATED [ChEBI:] synonym: "Menaphthone sodium bisulphite" RELATED [ChemIDplus:] synonym: "bisulfito sodico de menadiona" RELATED INN [ChemIDplus:] synonym: "Menachinonum natrium bisulfurosum" RELATED [ChemIDplus:] synonym: "Menadioni natrii hydrogensulfis" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulfonate sodium" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthoquinone sodium bisulfite" RELATED [ChemIDplus:] synonym: "bisulfite sodique de menadione" RELATED INN [ChemIDplus:] synonym: "menadione sodium bisulfite" RELATED INN [KEGG DRUG:] synonym: "Natrium menadionsulfonicum" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthoquinone sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "C11H9NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDPFHGWVCTXHDX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08177 "KEGG DRUG" xref: ChemIDplus:130-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C18378 "KEGG COMPOUND" xref: Reaxys:3922400 "Reaxys Registry Number" xref: KEGG COMPOUND:130-37-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:28869 relationship: has_part CHEBI:63929 [Term] id: CHEBI:63942 name: ferrozine monosodium salt def: "An organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid." [] synonym: "3-(2-Pyridyl)-5,6-bis(4-sulfophenyl)-1,2,4-triazine, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate" RELATED [IUPAC:] synonym: "hydrogen sodium 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium (3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl)bis(benzene-4,4'-sulphonate)" RELATED [ChemIDplus:] synonym: "Ferrozine sodium" RELATED [ChemIDplus:] synonym: "Ferrozine sodium salt" RELATED [ChemIDplus:] synonym: "C20H13N4NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGVNYCXXBQPDPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69898-45-9 "CAS Registry Number" xref: CiteXplore:9400694 "PubMed citation" is_a: CHEBI:38700 relationship: has_role CHEBI:38157 relationship: has_part CHEBI:63945 [Term] id: CHEBI:64103 name: sodium butyrate def: "The organic sodium salt of butyric acid." [] synonym: "sodium butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyrate sodium" RELATED [ChemIDplus:] synonym: "Butyric acid, sodium salt" RELATED [ChemIDplus:] synonym: "Butyric acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium propanecarboxylate" RELATED [ChemIDplus:] synonym: "Sodium n-butyrate" RELATED [ChemIDplus:] synonym: "Butanoic acid, sodium salt (1:1)" RELATED [ChemIDplus:] synonym: "Butanoic acid, sodium salt" RELATED [ChemIDplus:] synonym: "C4H7NaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFBOGIVSZKQAPD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22067609 "PubMed citation" xref: Wikipedia:Sodium_butyrate "Wikipedia" xref: CiteXplore:22246241 "PubMed citation" xref: CiteXplore:22253909 "PubMed citation" xref: CiteXplore:22288569 "PubMed citation" xref: CiteXplore:21947091 "PubMed citation" xref: Reaxys:3629439 "Reaxys Registry Number" xref: CiteXplore:22338096 "PubMed citation" xref: CiteXplore:22228088 "PubMed citation" xref: CiteXplore:12840228 "PubMed citation" xref: ChEMBL:200479 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:156-54-7 "CAS Registry Number" xref: CiteXplore:21593570 "PubMed citation" xref: CiteXplore:22160140 "PubMed citation" xref: CiteXplore:22353286 "PubMed citation" xref: ChemIDplus:156-54-7 "CAS Registry Number" xref: CiteXplore:22024383 "PubMed citation" xref: CiteXplore:22381755 "PubMed citation" xref: CiteXplore:21699495 "PubMed citation" xref: CiteXplore:21984169 "PubMed citation" xref: CiteXplore:22293191 "PubMed citation" xref: CiteXplore:22273669 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:17968 relationship: has_role CHEBI:61115 [Term] id: CHEBI:64104 name: sodium 8-bromo-3',5'-cyclic GMP def: "An organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro." [] synonym: "8-bromo cGMP sodium salt" RELATED [ChEBI:] synonym: "sodium 8-bromoguanosine 3',5'-cyclic phosphate" RELATED [ChEBI:] synonym: "8-bromoguanosine 3',5'-cyclic phosphate sodium" RELATED [ChEBI:] synonym: "sodium 8-bromoguanosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-bromoguanosine 3',5'-cyclic phosphate sodium salt" RELATED [ChEBI:] synonym: "C10H10BrN5NaO7P" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJRFCXHKYQVNFK-YEOHUATISA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8378760 "Reaxys Registry Number" xref: ChEMBL:1211830 "ChEMBL COMPOUND" is_a: CHEBI:38700 relationship: has_role CHEBI:64105 relationship: has_role CHEBI:51371 relationship: has_part CHEBI:64107 [Term] id: CHEBI:64220 name: monosodium glutamate def: "An organic sodium salt that is the monosodium salt of glutamic acid." [] synonym: "MSG" RELATED [SUBMITTER:] synonym: "sodium glutamate" RELATED [SUBMITTER:] synonym: "sodium 2-azaniumylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "C5H8NNaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUQAYUQRXPFSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22293291 "PubMed citation" xref: Reaxys:17003240 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:14321 [Term] id: CHEBI:64243 name: monosodium L-glutamate synonym: "[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUQAYUQRXPFSQ-DFWYDOINSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64220 relationship: has_role CHEBI:35617 relationship: has_part CHEBI:29985 relationship: is_enantiomer_of CHEBI:64244 [Term] id: CHEBI:64244 name: monosodium D-glutamate def: "An optically active form of monosodium glutamate having D-configuration." [] synonym: "sodium (2R)-2-azaniumylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NNaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUQAYUQRXPFSQ-AENDTGMFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:8670713 "PubMed citation" is_a: CHEBI:64220 relationship: has_part CHEBI:29986 relationship: is_enantiomer_of CHEBI:64243 [Term] id: CHEBI:64384 name: thiosultap disodium def: "An organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees." [] synonym: "Disodium S,S'-(2-dimethylamino-1,3-propanediyl)bis(thiosulfate)" RELATED [ChemIDplus:] synonym: "disodium S,S'-[2-(dimethylamino)propane-1,3-diyl] disulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosultap-sodium" RELATED [ChEBI:] synonym: "Sha chong shuang" RELATED [ChemIDplus:] synonym: "C5H11NNa2O6S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO6S4.2Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSOHVSNIQHGFJU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:339034 "Chinese Abstracts citation" xref: Reaxys:11322124 "Reaxys Registry Number" xref: CiteXplore:20725716 "PubMed citation" xref: ChemIDplus:52207-48-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:24852 relationship: has_part CHEBI:64385 [Term] id: CHEBI:64386 name: thiosultap monosodium def: "A organic sodium salt that is the monosodium salt of thiosultap." [] synonym: "sodium S-[2-(dimethylamino)-3-(sulfosulfanyl)propyl] sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiosultap-monosodium" RELATED [ChemIDplus:] synonym: "monosultap" RELATED [ChEBI:] synonym: "S,S'-(2-(Dimethylamino)trimethylene)thiosulfate sodium salt" RELATED [ChemIDplus:] synonym: "C5H12NNaO6S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNMHBAJUNHZRE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22033653 "PubMed citation" xref: Patent:WO2011066770 "Patent" xref: CiteXplore:18232403 "PubMed citation" xref: Patent:CN101268779 "Patent" xref: CiteXplore:21510218 "PubMed citation" xref: Reaxys:18567209 "Reaxys Registry Number" xref: ChemIDplus:29547-00-0 "CAS Registry Number" xref: CiteXplore:18172878 "PubMed citation" xref: Patent:CN101648898 "Patent" xref: Patent:CN101293862 "Patent" xref: Patent:CN101204155 "Patent" xref: Patent:CN101669470 "Patent" is_a: CHEBI:38700 relationship: has_role CHEBI:24852 relationship: has_part CHEBI:64387 [Term] id: CHEBI:64734 name: EDTA disodium salt (anhydrous) def: "An organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA)." [] synonym: "(ethylenedinitrilo)tetraacetic acid disodium salt" RELATED [SUBMITTER:] synonym: "ethylenebis(iminodiacetic acid) disoidum salt" RELATED [ChEBI:] synonym: "Edetate disodium anhydrous" RELATED [KEGG DRUG:] synonym: "ethylenediaminetetraacetic acid disodium salt" RELATED [SUBMITTER:] synonym: "N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine], disodium salt" RELATED [ChEBI:] synonym: "EDTA disodium" RELATED [ChEBI:] synonym: "EDTA disodium salt (anh.)" RELATED [ChEBI:] synonym: "EDTA disodium (anh.)" RELATED [ChEBI:] synonym: "edetate disodium (anh.)" RELATED [ChEBI:] synonym: "disodium edetate (anhydrous)" RELATED [ChEBI:] synonym: "Na2H2EDTA" RELATED [ChEBI:] synonym: "edetate disodium" RELATED [ChemIDplus:] synonym: "disodium edetate (anh.)" RELATED [ChEBI:] synonym: "disodium EDTA (anh.)" RELATED [ChEBI:] synonym: "disodium EDTA" RELATED [ChemIDplus:] synonym: "disodium 2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2-EDTA" RELATED [ChEBI:] synonym: "EDTA disodium (anhydrous)" RELATED [ChEBI:] synonym: "edetate disodium (anhydrous)" RELATED [ChEBI:] synonym: "disodium edetate" RELATED [ChemIDplus:] synonym: "disodium EDTA (anhydrous)" RELATED [ChEBI:] synonym: "C10H14N2Na2O8" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGTMUACCHSMWAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:139-33-3 "CAS Registry Number" xref: SUBMITTER:3822669 "Beilstein Registry Number" xref: KEGG DRUG:D03945 "KEGG DRUG" xref: ChEMBL:680438 "ChEMBL COMPOUND" xref: Reaxys:3822669 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:64755 relationship: has_role CHEBI:38161 [Term] id: CHEBI:64758 name: EDTA disodium salt dihydrate def: "A hydrate that is the dihydrate form of EDTA disodium salt." [] synonym: "EDTA disodium dihydrate" RELATED [ChemIDplus:] synonym: "Endrate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "disodium edetate dihydrate" RELATED [ChemIDplus:] synonym: "disodium 2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "edetate disodium" RELATED [ChemIDplus:] synonym: "Na2H2EDTA.2H2O" RELATED [ChEBI:] synonym: "disodium (ethylenedinitrilo)tetraacetate dihydrate" RELATED [ChemIDplus:] synonym: "ethylenediaminetetraacetic acid disodium salt dihydrate" RELATED [ChemIDplus:] synonym: "disodium EDTA dihydrate" RELATED [ChemIDplus:] synonym: "C10H18N2Na2O10" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBJJZOQPCKUOR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:17283668 "PubMed citation" xref: Reaxys:3900609 "Reaxys Registry Number" xref: CiteXplore:4211915 "PubMed citation" xref: ChemIDplus:6381-92-6 "CAS Registry Number" xref: KEGG DRUG:D01802 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:64734 relationship: has_role CHEBI:38161 relationship: has_role CHEBI:50249 [Term] id: CHEBI:38702 name: inorganic sodium salt synonym: "inorganic sodium salts" RELATED [ChEBI:] is_a: CHEBI:24839 is_a: CHEBI:26714 [Term] id: CHEBI:26709 name: sodium hydrogensulfite def: "A sulfite salt that has formula HNaO3S." [] synonym: "sodium bisulphite" RELATED [ChemIDplus:] synonym: "sodium bisulfite" RELATED [ChemIDplus:] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumhydrogensulfit" RELATED [ChEBI:] synonym: "Natriumbisulfit" RELATED [ChEBI:] synonym: "NaHSO3" RELATED [IUPAC:] synonym: "saures Natriumsulfit" RELATED [ChEBI:] synonym: "primaeres Natriumsulfit" RELATED [ChEBI:] synonym: "HNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAQJAXMDSEUJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:1177767 "ChEMBL COMPOUND" xref: ChemIDplus:7631-90-5 "CAS Registry Number" xref: Gmelin:22395 "Gmelin Registry Number" relationship: has_role CHEBI:25435 relationship: has_part CHEBI:17137 is_a: CHEBI:38702 is_a: CHEBI:48857 [Term] id: CHEBI:30141 name: sodium tetrahydroaluminate def: "An inorganic sodium salt that has formula AlH4Na." [] synonym: "sodium aluminum hydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydroaluminate(1-)" RELATED [ChemIDplus:] synonym: "sodium aluminum tetrahydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:] synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum sodium hydride" RELATED [ChemIDplus:] synonym: "Na[AlH4]" RELATED [ChEBI:] synonym: "AlH4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.Na.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYCIYRTKITUKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13770-96-2 "CAS Registry Number" xref: Gmelin:91541 "Gmelin Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:29678 name: sodium metaarsenite def: "An arsenic molecular entity that has formula As3Na3O7." [] synonym: "Sodium arsenite" RELATED [KEGG COMPOUND:] synonym: "sodium metaarsenite" EXACT [ChemIDplus:] synonym: "(NaAsO2)n" RELATED [ChEBI:] synonym: "NaAsO2" RELATED [ChEBI:] synonym: "sodium meta-arsenite" RELATED [ChEBI:] synonym: "Sodium dioxoarsenate" RELATED [KEGG COMPOUND:] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI:] synonym: "As3Na3O7" RELATED FORMULA [ChEBI:] synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/As3O7.3Na/c4-1(5)9-3(8)10-2(6)7;;;/q-5;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMHFAZFKCQGNFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11906 "KEGG COMPOUND" xref: KEGG COMPOUND:7784-46-5 "CAS Registry Number" xref: ChemIDplus:7784-46-5 "CAS Registry Number" is_a: CHEBI:22632 relationship: has_role CHEBI:24852 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:33288 is_a: CHEBI:38702 [Term] id: CHEBI:35607 name: trisodium vanadate alt_id: CHEBI:475853 def: "An inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-)" [] synonym: "sodium vanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate(V)" RELATED [ChemIDplus:] synonym: "trisodium trioxido(oxo)vanadium" RELATED [ChEBI:] synonym: "trisodium orthovanadate" RELATED [ChemIDplus:] synonym: "sodium vanadium oxide" RELATED [ChemIDplus:] synonym: "Na3VO4" RELATED [IUPAC:] synonym: "vanadic acid (H3VO4), sodium salt" RELATED [ChemIDplus:] synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxovanadate(3-)" RELATED [ChemIDplus:] synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "trisodium vanadate" EXACT [ChemIDplus:] synonym: "vanadate (VO4(3-)), trisodium" RELATED [ChemIDplus:] synonym: "sodium o-vanadate" RELATED [ChemIDplus:] synonym: "sodium pervanadate" RELATED [ChemIDplus:] synonym: "trisodium tetraoxovanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate (ortho)" RELATED [ChemIDplus:] synonym: "Na3O4V" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Na.4O.V/q3*+1;;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=IHIXIJGXTJIKRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sodium_orthovanadate "Wikipedia" xref: ChEMBL:401545 "ChEMBL COMPOUND" xref: Beilstein:12153548 "Beilstein Registry Number" xref: ChemIDplus:13721-39-6 "CAS Registry Number" xref: Gmelin:2388949 "Gmelin Registry Number" xref: Gmelin:38128 "Gmelin Registry Number" xref: Gmelin:1600790 "Gmelin Registry Number" xref: Gmelin:2389118 "Gmelin Registry Number" relationship: has_part CHEBI:46442 relationship: has_role CHEBI:35608 is_a: CHEBI:38702 [Term] id: CHEBI:32149 name: sodium sulfate def: "An inorganic sodium salt that has formula O4S.2Na." [] synonym: "sodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:] synonym: "Na2SO4" RELATED [IUPAC:] synonym: "Natriumsulfat" RELATED [NIST Chemistry WebBook:] synonym: "salt cake" RELATED [NIST Chemistry WebBook:] synonym: "disodium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Na2O4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMZURENOXWZQFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7757-82-6 "CAS Registry Number" xref: ChemIDplus:7757-82-6 "CAS Registry Number" xref: ChEMBL:494539 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13199 "KEGG COMPOUND" xref: KEGG COMPOUND:7757-82-6 "CAS Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:32586 name: sodium sulfate decahydrate def: "A hydrate that has formula Na2H20SO14." [] synonym: "disodium sulfate decahydrate" RELATED [ChemIDplus:] synonym: "Na2SO4.10H2O" RELATED [IUPAC:] synonym: "sodium sulphate decahydrate" RELATED [ChEBI:] synonym: "sodium sulfate decahydrate" EXACT [IUPAC:] synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:] synonym: "Glauber's salt" RELATED [ChemIDplus:] synonym: "Glaubersalz" RELATED [ChEBI:] synonym: "Na2H20SO14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIJVJUOQBWMIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7727-73-3 "CAS Registry Number" xref: Gmelin:7902 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:32149 [Term] id: CHEBI:38892 name: disodium tetraborate def: "An inorganic sodium salt that has formula B4H4Na2O9." [] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraborate" RELATED [ChemIDplus:] synonym: "disodium tetraborate" EXACT [ChemIDplus:] synonym: "sodium borate anhydrous" RELATED [ChemIDplus:] synonym: "anhydrous borax" RELATED [NIST Chemistry WebBook:] synonym: "disodium tetraborate, anhydrous" RELATED [ChemIDplus:] synonym: "B4H4Na2O9" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVSJLTMNAQBTPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1330-43-4 "CAS Registry Number" xref: Gmelin:23561 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1330-43-4 "CAS Registry Number" relationship: has_part CHEBI:38889 is_a: CHEBI:38702 [Term] id: CHEBI:38888 name: borax def: "A hydrate that has formula B4H20Na2O17." [] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2[B4O5(OH)4].8H2O" RELATED [IUPAC:] synonym: "sodium borate decahydrate" RELATED [ChemIDplus:] synonym: "sodium tetraborate decahydrate" RELATED [ChemIDplus:] synonym: "borax" EXACT [ChemIDplus:] synonym: "Jaikin" RELATED [ChemIDplus:] synonym: "disodium tetraborate decahydrate" RELATED [ChemIDplus:] synonym: "B4H20Na2O17" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OQSOCUIYOAGFKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48074 "Gmelin Registry Number" xref: ChemIDplus:1303-96-4 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:38892 [Term] id: CHEBI:39289 name: trisodium hexafluoroaluminate def: "A perfluorometallate salt that has formula AlF6Na3." [] synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium aluminum fluoride" RELATED [ChemIDplus:] synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus:] synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus:] synonym: "Na3AlF6" RELATED [IUPAC:] synonym: "Na3[AlF6]" RELATED [IUPAC:] synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:] synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=REHXRBDMVPYGJX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13775-53-6 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:39288 is_a: CHEBI:51531 [Term] id: CHEBI:39290 name: cryolite def: "A mineral originally discovered in Greenland (first described 1799). The name is derived from the Greek kapparhoupsilonomicronsigma (frost) and lambdaiotathetaomicronsigma (stone)." [] synonym: "Greenland spar" RELATED [ChemIDplus:] synonym: "Eisstein" RELATED [ChEBI:] synonym: "ice spar" RELATED [ChemIDplus:] synonym: "Cryolite" EXACT [NIST Chemistry WebBook:] synonym: "Kryolith" RELATED [ChemIDplus:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] xref: Gmelin:47306 "Gmelin Registry Number" xref: Gmelin:45203 "Gmelin Registry Number" xref: Gmelin:107552 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15096-52-3 "CAS Registry Number" xref: ChemIDplus:15096-52-3 "CAS Registry Number" is_a: CHEBI:39289 relationship: has_role CHEBI:22153 is_a: CHEBI:39463 [Term] id: CHEBI:39302 name: beta-cryolite is_a: CHEBI:39290 [Term] id: CHEBI:39303 name: alpha-cryolite is_a: CHEBI:39290 [Term] id: CHEBI:39483 name: sodium dichromate def: "An inorganic sodium salt that has formula Cr2Na2O7." [] synonym: "sodium bichromate" RELATED [ChemIDplus:] synonym: "Natriumdichromat(VI)" RELATED [ChEBI:] synonym: "sodium dichromate" EXACT [ChemIDplus:] synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2Cr2O7" RELATED [IUPAC:] synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2[Cr2O7]" RELATED [ChEBI:] synonym: "bichromate of soda" RELATED [ChemIDplus:] synonym: "Natriumdichromat" RELATED [ChemIDplus:] synonym: "dichromic acid, disodium salt" RELATED [ChemIDplus:] synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIEOKOFEPABQKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:21597 "Gmelin Registry Number" xref: ChemIDplus:10588-01-9 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:33141 [Term] id: CHEBI:30178 name: sodium perborate def: "An inorganic sodium salt that has formula B2H4Na2O8." [] synonym: "Na2[B2(O2)2(OH)4]" RELATED [ChEBI:] synonym: "Sodium perborate" EXACT [ChemIDplus:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4Na2O8" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBUKJLNBQDQXLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:121732 "Gmelin Registry Number" xref: ChemIDplus:15120-21-5 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30175 [Term] id: CHEBI:50985 name: sodium borohydride def: "A metal tetrahydridoborate that has formula BH4Na." [] synonym: "sodium tetrahydroborate" RELATED [NIST Chemistry WebBook:] synonym: "sodium tetrahydroborate(1-)" RELATED [NIST Chemistry WebBook:] synonym: "NaBH4" RELATED [NIST Chemistry WebBook:] synonym: "borohydrure de sodium" RELATED [ChemIDplus:] synonym: "sodium tetrahydridoborate(1-)" RELATED [ChemIDplus:] synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4.Na/h1H4;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOQDYZUWIQVZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16940-66-2 "CAS Registry Number" xref: ChemIDplus:16940-66-2 "CAS Registry Number" xref: Gmelin:23167 "Gmelin Registry Number" is_a: CHEBI:38702 is_a: CHEBI:50987 [Term] id: CHEBI:53622 name: sodium aurothiosulfate def: "An inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex." [] synonym: "trisodium bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium gold thiosulfate" RELATED [ChemIDplus:] synonym: "Gold sodium thiosulfate" RELATED [ChemIDplus:] synonym: "AuNa3O6S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q4*+1;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FJCMCHNDCIYVST-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15283-45-1 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:38702 relationship: has_part CHEBI:53623 [Term] id: CHEBI:278547 name: sodium azide def: "The sodium salt of hydrogen azide (hydrazoic acid)." [] synonym: "Azoture de sodium" RELATED [ChemIDplus:] synonym: "Natriumazid" RELATED [ChemIDplus:] synonym: "Hydrazoic acid, sodium salt" RELATED [ChemIDplus:] synonym: "N3Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N3.Na/c1-3-2;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXIPVTKHYLBLMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sodium_azide "Wikipedia" xref: ChemIDplus:26628-22-8 "CAS Registry Number" is_a: CHEBI:22680 is_a: CHEBI:38702 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:63490 [Term] id: CHEBI:59606 name: sodium hexachloroplatinate def: "A salt comprising separate sodium cations and octahedral [PtCl6](2-) anions." [] synonym: "sodium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium hexachloroplatinate" RELATED [ChemIDplus:] synonym: "sodium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Na2Pt" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QGFSULIVEYGQQY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: CiteXplore:2936374 "PubMed citation" xref: ChemIDplus:16923-58-3 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30119 [Term] id: CHEBI:59608 name: sodium tetrachloroplatinate def: "A salt comprising separate sodium cations and square planar [PtCl4](2-) anions." [] synonym: "sodium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Disodium tetrachloroplatinate" RELATED [ChemIDplus:] synonym: "Sodium chloroplatinite" RELATED [ChemIDplus:] synonym: "Platinous sodium chloride" RELATED [ChemIDplus:] synonym: "Sodium platinochloride" RELATED [ChemIDplus:] synonym: "sodium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Na2Pt" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2Na.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UXSGJRDAUMCHRP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10026-00-3 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" xref: Gmelin:85214 "Gmelin Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30118 [Term] id: CHEBI:60720 name: sodium silicate def: "An inorganic sodium salt having silicate as the counterion." [] synonym: "Sodium sesquisilicate" RELATED [ChemIDplus:] synonym: "Sodium polysilicate" RELATED [ChemIDplus:] synonym: "sodium metasilicate" RELATED [ChEBI:] synonym: "Sodium silicate glass" RELATED [ChemIDplus:] synonym: "Sodium siliconate" RELATED [ChemIDplus:] synonym: "disodium oxosilanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2O3Si" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHWMYGWWRZVTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Reaxys:11343143 "Reaxys Registry Number" xref: ChemIDplus:1344-09-8 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:48123 [Term] id: CHEBI:63005 name: sodium nitrate def: "The inorganic nitrate salt of sodium." [] synonym: "Cubic niter" RELATED [ChemIDplus:] synonym: "Sodium saltpeter" RELATED [ChemIDplus:] synonym: "sodium trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chile saltpeter" RELATED [SUBMITTER:] synonym: "Nitrate de sodium" RELATED [ChemIDplus:] synonym: "Nitric acid monosodium salt" RELATED [ChemIDplus:] synonym: "Sodium(I) nitrate (1:1)" RELATED [ChemIDplus:] synonym: "Niter" RELATED [ChemIDplus:] synonym: "Nitrate of soda" RELATED [ChemIDplus:] synonym: "Nitric acid, sodium salt" RELATED [ChemIDplus:] synonym: "Nitric acid sodium salt (1:1)" RELATED [ChemIDplus:] synonym: "Nitrate of soda" RELATED [SUBMITTER:] synonym: "NNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWDWKYIASSYTQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1159674 "ChEMBL COMPOUND" xref: Reaxys:11343077 "Reaxys Registry Number" xref: Wikipedia:Sodium_nitrate "Wikipedia" xref: ChemIDplus:7631-99-4 "CAS Registry Number" is_a: CHEBI:38702 is_a: CHEBI:51084 relationship: has_role CHEBI:33287 [Term] id: CHEBI:63940 name: sodium tungstate synonym: "[Na+].[Na+].[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.4O.W/q2*+1;;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVONEAAOPAGAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:46502 relationship: has_role CHEBI:33893 is_a: CHEBI:38702 [Term] id: CHEBI:63939 name: sodium tungstate dihydrate def: "A hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones" [] synonym: "sodium orthotungstate dihydrate" RELATED [ChEBI:] synonym: "sodium dioxido(dioxo)tungsten--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2WO4.2H2O" RELATED [ChEBI:] synonym: "Tungstic acid, sodium salt, dihydrate" RELATED [ChemIDplus:] synonym: "sodium tungstate(VI) dihydrate" RELATED [ChEBI:] synonym: "H4Na2O6W" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.2H2O.4O.W/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=WPZFLQRLSGVIAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sodium_tungstate "Wikipedia" xref: ChemIDplus:10213-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10213-10-2 "CAS Registry Number" xref: Reaxys:13157884 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_role CHEBI:33893 relationship: has_part CHEBI:63940 [Term] id: CHEBI:63675 name: sodium succinate (anhydrous) def: "A sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract." [] synonym: "disodium succinate (anhydrous)" RELATED [ChEBI:] synonym: "disodium succinate (anh.)" RELATED [ChEBI:] synonym: "disodium succinate" RELATED [ChemIDplus:] synonym: "anhydrous sodium succinate" RELATED [ChEBI:] synonym: "anhydrous disodium succinate" RELATED [ChEBI:] synonym: "disodium butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Succinic acid disodium salt" RELATED [SUBMITTER:] synonym: "C4H4Na2O4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDQYSKICYIVCPN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-90-3 "CAS Registry Number" xref: SUBMITTER:3917246 "Beilstein Registry Number" xref: Reaxys:3917246 "Reaxys Registry Number" is_a: CHEBI:26714 relationship: has_part CHEBI:30031 [Term] id: CHEBI:63686 name: sodium succinate hexahydrate def: "A hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract." [] synonym: "Succinic acid disodium salt hexahydrate" RELATED [ChEBI:] synonym: "disodium butanedioate hexahydrate" RELATED [ChEBI:] synonym: "disodium butanedioate--water(1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium succinate hexahydrate" RELATED [ChEBI:] synonym: "disodium succinate.6H2O" RELATED [ChEBI:] synonym: "sodium succinate.6H2O" RELATED [ChEBI:] synonym: "disodium butanedioate.6H2O" RELATED [ChEBI:] synonym: "C4H16Na2O10" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4.2Na.6H2O/c5-3(6)1-2-4(7)8;;;;;;;;/h1-2H2,(H,5,6)(H,7,8);;;6*1H2/q;2*+1;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBTUYCUNQBRXOR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6106-21-4 "CAS Registry Number" xref: Reaxys:3921044 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:63675 relationship: has_role CHEBI:50733 [Term] id: CHEBI:29103 name: potassium(1+) alt_id: CHEBI:49685 alt_id: CHEBI:26219 alt_id: CHEBI:8345 def: "A monoatomic monocation obtained from potassium." [] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "K(+)" RELATED [UniProt:] synonym: "POTASSIUM ION" RELATED [PDBeChem:] synonym: "K+" RELATED [KEGG COMPOUND:] synonym: "K(+)" RELATED [IUPAC:] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYPAHLBTDXSSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24203-36-9 "CAS Registry Number" xref: PDBeChem:K "PDBeChem" xref: KEGG COMPOUND:C00238 "KEGG COMPOUND" is_a: CHEBI:33504 is_a: CHEBI:37247 is_a: CHEBI:60242 is_a: CHEBI:25414 [Term] id: CHEBI:26218 name: potassium salt def: "Any alkali metal salt having potassium(1+) as the cation." [] synonym: "potassium salts" RELATED [ChEBI:] synonym: "Kaliumsalze" RELATED [ChEBI:] synonym: "Kaliumsalz" RELATED [ChEBI:] is_a: CHEBI:26217 is_a: CHEBI:35479 relationship: has_part CHEBI:29103 [Term] id: CHEBI:32029 name: potassium acetate def: "A potassium salt that has formula C2H3O2.K." [] synonym: "AcOK" RELATED [ChEBI:] synonym: "Potassium acetate" EXACT [KEGG COMPOUND:] synonym: "KOAc" RELATED [ChEBI:] synonym: "E261" RELATED [ChEBI:] synonym: "MeCO2K" RELATED [ChEBI:] synonym: "CH3CO2K" RELATED [ChEBI:] synonym: "potassium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumazetat" RELATED [ChEBI:] synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H3KO2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCVFZCLFOSHCOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-08-2 "CAS Registry Number" xref: NIST Chemistry WebBook:127-08-2 "CAS Registry Number" xref: Wikipedia:Potassium_Acetate "Wikipedia" xref: ChEMBL:775009 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12554 "KEGG COMPOUND" xref: KEGG COMPOUND:127-08-2 "CAS Registry Number" is_a: CHEBI:26218 relationship: has_role CHEBI:64049 [Term] id: CHEBI:32030 name: potassium bromide def: "A metal bromide salt with a K(+) counterion." [] synonym: "KBr" RELATED [IUPAC:] synonym: "Potassium bromide" EXACT [KEGG COMPOUND:] synonym: "Kaliumbromid" RELATED [ChEBI:] synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "BrK" RELATED FORMULA [ChEBI:] synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOLCXVTUBQKXJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C13198 "KEGG COMPOUND" xref: ChemIDplus:7758-02-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7758-02-3 "CAS Registry Number" xref: ChEMBL:1158780 "ChEMBL COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:8346 name: potassium iodide def: "A metal iodide salt with a K(+) counterion." [] synonym: "KI" RELATED [IUPAC:] synonym: "Kaliumiodid" RELATED [ChEBI:] synonym: "Potassium iodide" EXACT [KEGG COMPOUND:] synonym: "potassium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "IK" RELATED FORMULA [ChEBI:] synonym: "K.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLKNQRATVPKPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7681-11-0 "CAS Registry Number" xref: Wikipedia:Potassium_Iodide "Wikipedia" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG COMPOUND:C08219 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7681-11-0 "CAS Registry Number" xref: ChEMBL:278545 "ChEMBL COMPOUND" xref: ChemIDplus:7681-11-0 "CAS Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:32036 name: potassium sulfate def: "A potassium salt that has formula K2O4S." [] synonym: "Kaliumsulfat" RELATED [ChEBI:] synonym: "K2SO4" RELATED [IUPAC:] synonym: "potassium sulphate" RELATED [ChEBI:] synonym: "dipotassium sulfate" RELATED [ChemIDplus:] synonym: "Potassium sulfate" EXACT [KEGG COMPOUND:] synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "K2O4S" RELATED FORMULA [ChEBI:] synonym: "O4S.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[K+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTYBMLCTZGSZBG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7778-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C13192 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:30060 name: potassium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6FeK3N6." [] synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "K3[Fe(CN)6]" RELATED [IUPAC:] synonym: "rotes Blutlaugensalz" RELATED [ChEBI:] synonym: "tripotassium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "red prussiate" RELATED [ChemIDplus:] synonym: "potassium ferricyanide" RELATED [ChemIDplus:] synonym: "C6FeK3N6" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIMJFNVDBPUTPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13746-66-2 "CAS Registry Number" xref: Gmelin:21683 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36296 [Term] id: CHEBI:30059 name: potassium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6FeK4N6." [] synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "K4[Fe(CN)6]" RELATED [IUPAC:] synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "gelbes Blutlaugensalz" RELATED [ChEBI:] synonym: "Kaliumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "tetrapotassium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "potassium ferrocyanide" RELATED [ChemIDplus:] synonym: "C6FeK4N6" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCPOWIWGGAATRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13943-58-3 "CAS Registry Number" xref: Gmelin:21495 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36294 [Term] id: CHEBI:30057 name: potassium dicyanoaurate(1-) def: "A potassium salt that has formula C2AuKN2." [] synonym: "potassium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "K[Au(CN)2]" RELATED [IUPAC:] synonym: "potassium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "monopotassium dicyanoaurate" RELATED [ChemIDplus:] synonym: "potassium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "potassium dicyanaurate" RELATED [ChemIDplus:] synonym: "C2AuKN2" RELATED FORMULA [ChEBI:] synonym: "[K+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQHPFUBKFKRHKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6235525 "Beilstein Registry Number" xref: ChemIDplus:13967-50-5 "CAS Registry Number" xref: Gmelin:37363 "Gmelin Registry Number" relationship: has_part CHEBI:49491 is_a: CHEBI:26218 [Term] id: CHEBI:30071 name: potassium tetracyanonickelate(2-) def: "A potassium salt that has formula C4K2N4Ni." [] synonym: "potassium tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium tetracyanidonickelate" EXACT IUPAC_NAME [IUPAC:] synonym: "K2[Ni(CN)4]" RELATED [IUPAC:] synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOHKAMDWOKKBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14220-17-8 "CAS Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:49928 [Term] id: CHEBI:30070 name: potassium tetracyanonickelate(4-) def: "A potassium salt that has formula C4K4N4Ni." [] synonym: "potassium tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium tetracyanidonickelate" RELATED [IUPAC:] synonym: "K4[Ni(CN)4]" RELATED [IUPAC:] synonym: "C4K4N4Ni" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LBZUHFVEEMKOAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26218 relationship: has_part CHEBI:30368 [Term] id: CHEBI:35657 name: potassium osmiamate def: "A potassium salt that has formula KNO3Os." [] synonym: "potassium nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium nitridotrioxidoosmate" EXACT IUPAC_NAME [IUPAC:] synonym: "K[OsN(O)3]" RELATED [IUPAC:] synonym: "KNO3Os" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.N.3O.Os/q+1;;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GHMHNAKIJDYPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13067 "Gmelin Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:35656 [Term] id: CHEBI:35659 name: potassium pentachloro(nitrido)osmate(2-) def: "A chlorometallate salt that has formula Cl5K2NOs." [] synonym: "K2[OsCl5N]" RELATED [IUPAC:] synonym: "potassium pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5K2NOs" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=MXSUXDWBAVUTSN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:36326 "Gmelin Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:35658 is_a: CHEBI:51533 [Term] id: CHEBI:38211 name: potassium bromate def: "A bromate salt that has formula BrKO3." [] synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "E924" RELATED [ChEBI:] synonym: "potassium trioxobromate" RELATED [NIST Chemistry WebBook:] synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus:] synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC:] synonym: "BrKO3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrO3.K" RELATED FORMULA [ChemIDplus:] synonym: "[K+].[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCATYIAKPYKMPG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-01-2 "CAS Registry Number" xref: Gmelin:15380 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:22923 relationship: has_role CHEBI:64577 [Term] id: CHEBI:4508 name: diclofenac potassium def: "The potassium salt of diclofenac." [] synonym: "Cataflam" RELATED BRAND_NAME [DrugBank:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NO2.K" RELATED FORMULA [KEGG DRUG:] synonym: "C14H10Cl2KNO2" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXZOIWWTXOCYKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6625757 "Beilstein Registry Number" xref: DrugBank:DB00586 "DrugBank" xref: ChemIDplus:15307-81-0 "CAS Registry Number" xref: KEGG DRUG:D00903 "KEGG DRUG" xref: CiteXplore:1502708 "PubMed citation" xref: ChEMBL:774755 "ChEMBL COMPOUND" is_a: CHEBI:26218 relationship: has_part CHEBI:48311 [Term] id: CHEBI:30951 name: potassium thiocyanate def: "A thiocyanate that has formula CKNS." [] synonym: "potassium rhodanate" RELATED [NIST Chemistry WebBook:] synonym: "Rhocya" RELATED [NIST Chemistry WebBook:] synonym: "potassium rhodanide" RELATED [NIST Chemistry WebBook:] synonym: "KSCN" RELATED [IUPAC:] synonym: "potassium thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium sulfocyanate" RELATED [NIST Chemistry WebBook:] synonym: "CKNS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[K+].[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNNZYHKDIALBAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:333-20-0 "CAS Registry Number" xref: Gmelin:21362 "Gmelin Registry Number" xref: ChemIDplus:333-20-0 "CAS Registry Number" xref: Beilstein:3594799 "Beilstein Registry Number" is_a: CHEBI:26218 is_a: CHEBI:26955 is_a: CHEBI:64708 [Term] id: CHEBI:53444 name: potassium dichromate def: "The dipotassium salt of dichromic acid." [] synonym: "Potassium dichromate(VI)" RELATED [ChemIDplus:] synonym: "Dipotassium dichromate" RELATED [ChemIDplus:] synonym: "Chromium potassium oxide" RELATED [ChemIDplus:] synonym: "potassium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumdichromat" RELATED [ChemIDplus:] synonym: "dipotassium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dipotassium dichromium heptaoxide" RELATED [ChemIDplus:] synonym: "Dipotassium bichromate" RELATED [ChemIDplus:] synonym: "potassium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromic acid dipotassium salt" RELATED [ChemIDplus:] synonym: "Cr2K2O7" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUONIBRACKNSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8566016 "PubMed citation" xref: NIST Chemistry WebBook:7778-50-9 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: ChemIDplus:7778-50-9 "CAS Registry Number" xref: CiteXplore:7687268 "PubMed citation" xref: ChEMBL:897985 "ChEMBL COMPOUND" is_a: CHEBI:26218 relationship: has_part CHEBI:33141 [Term] id: CHEBI:59591 name: clorazepate monopotassium def: "The potassium salt of clorazepic acid." [] synonym: "monopotassium clorazepate" RELATED [ChemIDplus:] synonym: "potassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChemIDplus:] synonym: "C16H10ClKN2O3" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULEUKTXFAJZAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5991-71-9 "CAS Registry Number" xref: KEGG DRUG:D03562 "KEGG DRUG" xref: Beilstein:697246 "Beilstein Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:59590 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50266 [Term] id: CHEBI:3762 name: dipotassium clorazepate def: "The compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal." [] synonym: "dipotassium clorazepate" RELATED INN [ChEBI:] synonym: "clorazepate dipotassique" RELATED INN [ChemIDplus:] synonym: "dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "clorazepato dipotasico" RELATED INN [ChemIDplus:] synonym: "Clorazepate dipotassium" RELATED [KEGG DRUG:] synonym: "dikalii clorazepas" RELATED INN [ChemIDplus:] synonym: "bipotassium chlorazepate" RELATED [ChemIDplus:] synonym: "C16H11ClK2N2O4" RELATED FORMULA [ChEBI:] synonym: "[OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHSEDTUUKDTIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:57109-90-7 "CAS Registry Number" xref: DrugBank:DB00628 "DrugBank" xref: KEGG DRUG:D00694 "KEGG DRUG" xref: ChemIDplus:57109-90-7 "CAS Registry Number" xref: Beilstein:9747917 "Beilstein Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:59591 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50268 [Term] id: CHEBI:62953 name: aminocyclopyrachlor potassium def: "The potassium salt of aminocyclopyrachlor." [] synonym: "Aminocyclopyrachlor-potassium" RELATED [ChemIDplus:] synonym: "potassium 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Imprelis" RELATED BRAND_NAME [ChEBI:] synonym: "6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxyllic acid potassium salt" RELATED [ChEBI:] synonym: "C8H7ClKN3O2" RELATED FORMULA [ChEBI:] synonym: "[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8ClN3O2.K/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYXPJQZAPGGUGH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:858956-35-1 "CAS Registry Number" xref: Reaxys:11429248 "Reaxys Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:62954 relationship: has_role CHEBI:24527 [Term] id: CHEBI:63018 name: potassium L-tartrate def: "The potassium salt of L-tartaric acid." [] synonym: "dipotassium tartrate" RELATED [SUBMITTER:] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid, dipotassium salt" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid, potassium salt" RELATED [ChEBI:] synonym: "Potassium tartrate" RELATED [ChemIDplus:] synonym: "L-(+)-tartaric acid potassium salt" RELATED [ChemIDplus:] synonym: "L-(+)-tartaric acid dipotassium salt" RELATED [ChemIDplus:] synonym: "argol" RELATED [ChEBI:] synonym: "cream of tartar" RELATED [SUBMITTER:] synonym: "dipotassium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4K2O6" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVTYONGGKAJVTE-OLXYHTOASA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:921-53-9 "CAS Registry Number" xref: Reaxys:6453065 "Reaxys Registry Number" xref: Wikipedia:Potassium_tartrate "Wikipedia" is_a: CHEBI:26218 relationship: has_part CHEBI:30924 [Term] id: CHEBI:63036 name: potassium dihydrogen phosphate def: "A potassium salt in which dihydrogen phosphate(1-) is the counterion." [] synonym: "Monopotassium monophosphate" RELATED [ChemIDplus:] synonym: "Monopotassium orthophosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "Sorensen's potassium phosphate" RELATED [ChemIDplus:] synonym: "Potassium phosphate monobasic" RELATED [SUBMITTER:] synonym: "Monopotassium dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "MKP" RELATED [ChEBI:] synonym: "Phosphoric acid, potassium salt (1:1)" RELATED [ChemIDplus:] synonym: "Monopotassium phosphate" RELATED [ChemIDplus:] synonym: "Potassium phosphate" RELATED [ChemIDplus:] synonym: "Potassium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "Potassium acid phosphate" RELATED [ChemIDplus:] synonym: "Orthophosphoric acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "potassium dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium dihydrogen phosphate" EXACT [ChemIDplus:] synonym: "H2KO4P" RELATED FORMULA [ChEBI:] synonym: "[K+].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSKLFRGEWLPPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7778-77-0 "CAS Registry Number" xref: CiteXplore:21931886 "PubMed citation" xref: Reaxys:15935277 "Reaxys Registry Number" xref: Wikipedia:Monopotassium_phosphate "Wikipedia" xref: CiteXplore:21130014 "PubMed citation" xref: ChEMBL:774876 "ChEMBL COMPOUND" is_a: CHEBI:26218 is_a: CHEBI:24838 [Term] id: CHEBI:63043 name: potassium nitrate def: "The inorganic nitrate salt of potassium." [] synonym: "Nitre" RELATED [ChemIDplus:] synonym: "Niter" RELATED [ChemIDplus:] synonym: "Saltpeter" RELATED [ChemIDplus:] synonym: "saltpetre" RELATED [SUBMITTER:] synonym: "Kaliumnitrat" RELATED [ChemIDplus:] synonym: "Salt peter" RELATED [ChemIDplus:] synonym: "potassium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitric acid, potassium salt" RELATED [ChemIDplus:] synonym: "Nitrate of potash" RELATED [ChemIDplus:] synonym: "KNO3" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGIUAXJPYTZDNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1158777 "ChEMBL COMPOUND" xref: CiteXplore:21770249 "PubMed citation" xref: CiteXplore:20062955 "PubMed citation" xref: ChemIDplus:7757-79-1 "CAS Registry Number" xref: CiteXplore:21905227 "PubMed citation" xref: CiteXplore:21566718 "PubMed citation" xref: Wikipedia:Potassium_nitrate "Wikipedia" xref: SUBMITTER:D02051 "KEGG DRUG" xref: Reaxys:16014598 "Reaxys Registry Number" is_a: CHEBI:26218 is_a: CHEBI:51084 relationship: has_role CHEBI:33287 [Term] id: CHEBI:63316 name: potassium formate def: "The potassium salt of formic acid." [] synonym: "Formic acid potassium salt" RELATED [SUBMITTER:] synonym: "potassium formate" EXACT IUPAC_NAME [IUPAC:] synonym: "HCO2K" RELATED [ChEBI:] synonym: "potassium formiate" RELATED [ChEBI:] synonym: "HCOOK" RELATED [ChEBI:] synonym: "Formic acid, K salt" RELATED [ChemIDplus:] synonym: "CHKO2" RELATED FORMULA [ChEBI:] synonym: "[K+].[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFIZEGIEIOHZCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:590-29-4 "CAS Registry Number" xref: CiteXplore:19091320 "PubMed citation" xref: Reaxys:3623272 "Reaxys Registry Number" xref: Wikipedia:Potassium_formate "Wikipedia" xref: CiteXplore:19775157 "PubMed citation" xref: CiteXplore:18412389 "PubMed citation" xref: Patent:CN101589014 "Patent" xref: Beilstein:3623272 "Beilstein Registry Number" xref: Patent:US2010087678 "Patent" is_a: CHEBI:26218 relationship: has_role CHEBI:35225 relationship: has_functional_parent CHEBI:30751 is_a: CHEBI:64708 [Term] id: CHEBI:64733 name: potassium citrate (anhydrous) def: "The anhydrous form of the tripotassium salt of citric acid." [] synonym: "tripotassium cirtate" RELATED [SUBMITTER:] synonym: "potassium citrate anhydrous" RELATED [ChemIDplus:] synonym: "potassium citrate (anh.)" RELATED [ChEBI:] synonym: "tripotassium citrate (anh.)" RELATED [ChEBI:] synonym: "anhydrous tripotassium citrate" RELATED [ChEBI:] synonym: "citric acid tripotassium salt (anh.)" RELATED [ChEBI:] synonym: "anhydrous potassium citrate" RELATED [ChEBI:] synonym: "tripotassium citrate (anhydrous)" RELATED [ChEBI:] synonym: "citric acid tripotassium salt (anhydrous)" RELATED [ChEBI:] synonym: "tripotassium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium citrate" RELATED [SUBMITTER:] synonym: "C6H5K3O7" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QEEAPRPFLLJWCF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:866-84-2 "CAS Registry Number" xref: Reaxys:3774367 "Reaxys Registry Number" xref: ChEMBL:774409 "ChEMBL COMPOUND" is_a: CHEBI:26218 relationship: has_part CHEBI:16947 relationship: has_role CHEBI:35498 [Term] id: CHEBI:64746 name: potassium citrate monohydrate def: "A hydrate that is the monohydrate form of potassium citrate." [] synonym: "Urocit-K" RELATED BRAND_NAME [KEGG DRUG:] synonym: "tripotassium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium citrate" RELATED [ChemIDplus:] synonym: "potassium citrate.H2O" RELATED [ChEBI:] synonym: "tripotassium citrate monohydrate" RELATED [ChEBI:] synonym: "C6H7K3O8" RELATED FORMULA [ChEBI:] synonym: "O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJAHUDTUZRZBKM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6100-05-6 "CAS Registry Number" xref: KEGG DRUG:D05578 "KEGG DRUG" xref: KEGG DRUG:6100-05-6 "CAS Registry Number" xref: Reaxys:3924344 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:64733 relationship: has_role CHEBI:35498 [Term] id: CHEBI:49847 name: rubidium(1+) alt_id: CHEBI:49846 alt_id: CHEBI:33495 def: "A rubidium molecular entity that has formula Rb." [] synonym: "RUBIDIUM ION" RELATED [PDBeChem:] synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb(+)" RELATED [IUPAC:] synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCCSSGKUIKYAJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RB "PDBeChem" xref: Gmelin:15208 "Gmelin Registry Number" xref: ChemIDplus:22537-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-38-8 "CAS Registry Number" is_a: CHEBI:60242 is_a: CHEBI:25414 is_a: CHEBI:33504 is_a: CHEBI:37126 [Term] id: CHEBI:49547 name: caesium(1+) alt_id: CHEBI:33126 alt_id: CHEBI:49546 def: "A caesium ion that has formula Cs." [] synonym: "cesium(1+)" RELATED [ChEBI:] synonym: "Cs(+)" RELATED [IUPAC:] synonym: "caesium" RELATED [IUPAC:] synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium cation" RELATED [NIST Chemistry WebBook:] synonym: "CESIUM ION" RELATED [PDBeChem:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMHKCKGHRPLCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18459-37-5 "CAS Registry Number" xref: NIST Chemistry WebBook:18459-37-5 "CAS Registry Number" xref: Gmelin:15188 "Gmelin Registry Number" xref: PDBeChem:CS "PDBeChem" is_a: CHEBI:60270 is_a: CHEBI:60242 is_a: CHEBI:25414 is_a: CHEBI:33504 [Term] id: CHEBI:33502 name: francium(1+) def: "A francium molecular entity that has formula Fr." [] synonym: "francium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr(+)" RELATED [IUPAC:] synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCABHVDKBUNYTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:348770 "Gmelin Registry Number" is_a: CHEBI:33504 is_a: CHEBI:25414 is_a: CHEBI:37129 [Term] id: CHEBI:33513 name: alkaline earth cation synonym: "alkaline earth metal cation" RELATED [ChEBI:] synonym: "alkaline-earth metal cations" RELATED [ChEBI:] synonym: "alkaline earth cations" RELATED [ChEBI:] is_a: CHEBI:25213 is_a: CHEBI:33299 [Term] id: CHEBI:39123 name: calcium cation synonym: "calcium cations" RELATED [ChEBI:] synonym: "calcium cation" EXACT [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39124 [Term] id: CHEBI:39099 name: calcium(1+) def: "A calcium cation that has formula Ca." [] synonym: "calcium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium monocation" RELATED [ChEBI:] synonym: "calcium cation" RELATED [NIST Chemistry WebBook:] synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca(+)" RELATED [IUPAC:] synonym: "calcium ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMNMMCDWTVNSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14102-48-8 "CAS Registry Number" xref: Gmelin:75319 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39123 [Term] id: CHEBI:39125 name: barium cation synonym: "barium cations" RELATED [ChEBI:] synonym: "barium cation" EXACT [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39126 [Term] id: CHEBI:37137 name: barium(1+) def: "A barium cation that has formula Ba." [] synonym: "barium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba(+)" RELATED [IUPAC:] synonym: "barium cation" RELATED [NIST Chemistry WebBook:] synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMBEOVSCFWSKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15181 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16541-35-8 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39125 [Term] id: CHEBI:39127 name: magnesium cation is_a: CHEBI:33513 is_a: CHEBI:39128 [Term] id: CHEBI:33974 name: magnesium(1+) def: "A magnesium cation that has formula Mg." [] synonym: "magnesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium cation" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYAGEBWLYIDCRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14581-92-1 "CAS Registry Number" is_a: CHEBI:39127 is_a: CHEBI:25414 [Term] id: CHEBI:39129 name: strontium cation synonym: "strontium cations" RELATED [ChEBI:] synonym: "strontium cation" EXACT [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39130 [Term] id: CHEBI:37132 name: strontium(1+) def: "A strontium cation that has formula Sr." [] synonym: "strontium cation" RELATED [NIST Chemistry WebBook:] synonym: "strontium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr(+)" RELATED [IUPAC:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "[Sr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDEYBKUQZKVQLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:192773 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-18-9 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39129 [Term] id: CHEBI:39132 name: beryllium cation synonym: "beryllium cations" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39133 [Term] id: CHEBI:30503 name: beryllium(1+) def: "A beryllium cation that has formula Be." [] synonym: "beryllium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Be(+)" RELATED [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSZJGTOCGOQRRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14701-08-7 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39132 [Term] id: CHEBI:33515 name: transition element cation synonym: "transition element cations" RELATED [ChEBI:] synonym: "transition metal cation" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:24875 name: iron cation synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron cations" RELATED [ChEBI:] synonym: "Fe cation" RELATED [UniProt:] synonym: "Fe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:29034 name: iron(3+) alt_id: CHEBI:13320 alt_id: CHEBI:24877 alt_id: CHEBI:49595 alt_id: CHEBI:21130 alt_id: CHEBI:34755 def: "An iron cation that has formula Fe." [] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus:] synonym: "ferric iron" RELATED [ChEBI:] synonym: "Fe(3+)" RELATED [UniProt:] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(3+)" RELATED [IUPAC:] synonym: "FE (III) ION" RELATED [PDBeChem:] synonym: "Ferric ion" RELATED [KEGG COMPOUND:] synonym: "Fe3+" RELATED [KEGG COMPOUND:] synonym: "Fe(III)" RELATED [KEGG COMPOUND:] synonym: "Iron(3+)" EXACT [KEGG COMPOUND:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLYFUHAOXGGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20074-52-6 "CAS Registry Number" xref: Gmelin:15986 "Gmelin Registry Number" xref: PDBeChem:FE "PDBeChem" xref: KEGG COMPOUND:C14819 "KEGG COMPOUND" is_a: CHEBI:24875 is_a: CHEBI:27153 [Term] id: CHEBI:53438 name: iron(3+) sulfate def: "A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2." [] synonym: "Ferric sesquisulfate" RELATED [ChemIDplus:] synonym: "Iron sesquisulfate" RELATED [ChemIDplus:] synonym: "Diiron trisulfate" RELATED [ChemIDplus:] synonym: "Iron persulfate" RELATED [ChemIDplus:] synonym: "Iron(III) sulfate" RELATED [ChemIDplus:] synonym: "Diiron tris(sulphate)" RELATED [ChemIDplus:] synonym: "iron(3+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferric persulfate" RELATED [ChemIDplus:] synonym: "Ferric sulfate" RELATED [ChemIDplus:] synonym: "Ferric tersulfate" RELATED [ChemIDplus:] synonym: "Iron tersulfate" RELATED [ChemIDplus:] synonym: "Fe2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RUTXIHLAWFEWGM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:20284 "Gmelin Registry Number" xref: ChemIDplus:10028-22-5 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" is_a: CHEBI:51336 relationship: has_part CHEBI:29034 [Term] id: CHEBI:31604 name: ferric ammonium citrate def: "A mixture of indefinite composition that contains ferric and ammonium cations and citrate(3-) anions, ferric ammonium citrate may be obtained as red crystals or a brownish yellow powder or as green crystals or powder. It is added to foods as an acidity regulator and anticaking agent. It is also used as a positive oral contrast agent in magnetic resonance imaging, and was formerly administered orally as a source of iron for the treatment of iron-deficiency anaemia." [] synonym: "ammonium ferric citrate" RELATED [ChemIDplus:] synonym: "ammonium iron(III) citrate" RELATED [ChEBI:] synonym: "E381" RELATED [ChEBI:] xref: KEGG DRUG:1185-57-5 "CAS Registry Number" xref: Reaxys:14508930 "Reaxys Registry Number" xref: Wikipedia:Ammonium_ferric_citrate "Wikipedia" xref: KEGG DRUG:D01644 "KEGG DRUG" is_a: CHEBI:60004 relationship: has_part CHEBI:29034 relationship: has_part CHEBI:28938 relationship: has_part CHEBI:16947 relationship: has_role CHEBI:64049 relationship: has_role CHEBI:37335 [Term] id: CHEBI:33516 name: chromium cation synonym: "chromium cations" RELATED [ChEBI:] synonym: "chromium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:61310 [Term] id: CHEBI:33009 name: chromium(4+) def: "A chromium cation that has formula Cr." [] synonym: "chromium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(4+)" RELATED [IUPAC:] synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMMHAPECIIHJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:86586 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33516 [Term] id: CHEBI:33008 name: chromium(5+) def: "A monoatomic pentacation that has formula Cr." [] synonym: "chromium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(5+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCWRYBOSIJRNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14280-17-2 "CAS Registry Number" xref: Gmelin:62243 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:33516 [Term] id: CHEBI:33007 name: chromium(6+) def: "A monoatomic hexacation that has formula Cr." [] synonym: "chromium hexavalent ion" RELATED [ChemIDplus:] synonym: "chromium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI)" RELATED [ChemIDplus:] synonym: "Cr(6+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=JOPOVCBBYLSVDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:54876 "Gmelin Registry Number" xref: ChemIDplus:18540-29-9 "CAS Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33516 [Term] id: CHEBI:49544 name: chromium(3+) alt_id: CHEBI:49543 alt_id: CHEBI:23236 def: "A chromium cation that has formula Cr." [] synonym: "CHROMIUM ION" RELATED [PDBeChem:] synonym: "chromium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(3+)" RELATED [IUPAC:] synonym: "chromium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromic ion" RELATED [ChemIDplus:] synonym: "chromium(III)" RELATED [ChemIDplus:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFGKITSFLPAWGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CR "PDBeChem" xref: ChEBI:c0804 "UM-BBD compID" xref: Gmelin:15996 "Gmelin Registry Number" xref: UM-BBD:16065-83-1 "CAS Registry Number" xref: ChemIDplus:16065-83-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33516 [Term] id: CHEBI:53471 name: chromium(III) sulfate def: "A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3" [] synonym: "Dichromium sulphate" RELATED [ChemIDplus:] synonym: "Chromic sulfate" RELATED [ChemIDplus:] synonym: "Chromium sulphate" RELATED [ChemIDplus:] synonym: "Dichromium sulfate" RELATED [ChemIDplus:] synonym: "Dichromium trisulphate" RELATED [ChemIDplus:] synonym: "Chromic sulphate" RELATED [ChemIDplus:] synonym: "Chromium sulfate" RELATED [ChemIDplus:] synonym: "Dichromium trisulfate" RELATED [ChemIDplus:] synonym: "Chromium(III) sulfate" EXACT [ChemIDplus:] synonym: "Cr2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWVQDDAKZFPFI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10101-53-8 "CAS Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:1963325 "Gmelin Registry Number" xref: Gmelin:44033 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10101-53-8 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:49544 [Term] id: CHEBI:23336 name: cobalt cation synonym: "cobalt cations" RELATED [ChEBI:] synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt cation" EXACT [UniProt:] synonym: "Co" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:49415 name: cobalt(3+) alt_id: CHEBI:49413 alt_id: CHEBI:23338 def: "A cobalt cation that has formula Co." [] synonym: "Co(3+)" RELATED [UniProt:] synonym: "COBALT (III) ION" RELATED [PDBeChem:] synonym: "cobaltic ion" RELATED [ChEBI:] synonym: "Co3+" RELATED [ChEBI:] synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) ion" RELATED [ChEBI:] synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) cation" RELATED [ChEBI:] synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt, ion (Co3+)" RELATED [ChemIDplus:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAWGVVJVYSANRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:3CO "PDBeChem" xref: Gmelin:15995 "Gmelin Registry Number" xref: ChemIDplus:22541-63-5 "CAS Registry Number" is_a: CHEBI:23336 is_a: CHEBI:27153 [Term] id: CHEBI:23378 name: copper cation synonym: "copper cations" RELATED [ChEBI:] synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu cation" RELATED [UniProt:] synonym: "Cu" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:37404 [Term] id: CHEBI:49552 name: copper(1+) alt_id: CHEBI:23379 alt_id: CHEBI:49551 def: "A copper cation that has formula Cu." [] synonym: "Cu(+)" RELATED [UniProt:] synonym: "cuprous ion" RELATED [ChemIDplus:] synonym: "Cu(+)" RELATED [IUPAC:] synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper cation" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(1+) ion" RELATED [ChEBI:] synonym: "copper(I) cation" RELATED [ChEBI:] synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "COPPER (I) ION" RELATED [PDBeChem:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMQMZMRVKUZKQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17493-86-6 "CAS Registry Number" xref: Gmelin:15189 "Gmelin Registry Number" xref: ChemIDplus:17493-86-6 "CAS Registry Number" xref: PDBeChem:CU1 "PDBeChem" is_a: CHEBI:23378 is_a: CHEBI:25414 [Term] id: CHEBI:29037 name: copper(3+) alt_id: CHEBI:20883 alt_id: CHEBI:23381 def: "A copper cation that has formula Cu." [] synonym: "copper(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu(III)" RELATED [ChEBI:] synonym: "Cu(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu3+" RELATED [ChEBI:] synonym: "copper(III) cation" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNZKHQSHVOGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23378 is_a: CHEBI:27153 [Term] id: CHEBI:25516 name: nickel cation synonym: "nickel cations" RELATED [ChEBI:] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:60248 [Term] id: CHEBI:49423 name: nickel(3+) alt_id: CHEBI:49421 alt_id: CHEBI:25518 def: "An ion of nickel carrying a triple positive charge." [] synonym: "NICKEL (III) ION" RELATED [PDBeChem:] synonym: "Ni(3+)" RELATED [IUPAC:] synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni3+" RELATED [ChEBI:] synonym: "Nickel, ion (Ni3+)" RELATED [ChemIDplus:] synonym: "nickelic ion" RELATED [ChEBI:] synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JDRCAGKFDGHRNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20456924 "PubMed citation" xref: PDBeChem:3NI "PDBeChem" xref: Gmelin:61153 "Gmelin Registry Number" xref: ChemIDplus:22541-64-6 "CAS Registry Number" is_a: CHEBI:25516 is_a: CHEBI:27153 [Term] id: CHEBI:30399 name: nickel(1+) def: "A nickel cation that has formula Ni." [] synonym: "Nickel, ion (Ni1+)" RELATED [ChemIDplus:] synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni(+)" RELATED [IUPAC:] synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel cation" RELATED [NIST Chemistry WebBook:] synonym: "Ni+" RELATED [NIST Chemistry WebBook:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWMAPNNZOCSAPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14903-34-5 "CAS Registry Number" xref: ChemIDplus:14903-34-5 "CAS Registry Number" xref: Gmelin:15198 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:25516 [Term] id: CHEBI:25155 name: manganese cation synonym: "manganese cations" RELATED [ChEBI:] synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] is_a: CHEBI:35115 is_a: CHEBI:33515 [Term] id: CHEBI:25158 name: manganese(4+) def: "A manganese cation that has formula Mn." [] synonym: "manganese(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn(4+)" RELATED [IUPAC:] synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YZTQKMVBEGUONQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:105683 "Gmelin Registry Number" is_a: CHEBI:25155 is_a: CHEBI:26937 [Term] id: CHEBI:29041 name: manganese(3+) alt_id: CHEBI:25157 alt_id: CHEBI:49743 alt_id: CHEBI:13383 alt_id: CHEBI:21436 def: "A manganese cation that has formula Mn." [] synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+), ion" RELATED [ChemIDplus:] synonym: "manganic ion" RELATED [ChEBI:] synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn(3+)" RELATED [IUPAC:] synonym: "MANGANESE (III) ION" RELATED [PDBeChem:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMIPFLVOWGHZQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15999 "Gmelin Registry Number" xref: ChemIDplus:14546-48-6 "CAS Registry Number" xref: PDBeChem:MN3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:25155 [Term] id: CHEBI:35172 name: vanadium cation synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium cations" RELATED [ChEBI:] synonym: "V cation" RELATED [UniProt:] synonym: "V" RELATED FORMULA [ChEBI:] is_a: CHEBI:35171 is_a: CHEBI:33515 [Term] id: CHEBI:33005 name: vanadium(1+) def: "A vanadium cation that has formula V." [] synonym: "vanadium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium cation" RELATED [NIST Chemistry WebBook:] synonym: "vanadium(1+), ion" RELATED [ChemIDplus:] synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V(+)" RELATED [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNZKCLSXDUXHNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14782-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14782-33-3 "CAS Registry Number" xref: Gmelin:15209 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:35172 [Term] id: CHEBI:49948 name: vanadium(3+) alt_id: CHEBI:49946 alt_id: CHEBI:33001 def: "A vanadium cation that has formula V." [] synonym: "VANADIUM ION" RELATED [PDBeChem:] synonym: "vanadium(III)" RELATED [ChemIDplus:] synonym: "vanadium, ion(3+)" RELATED [ChemIDplus:] synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V(3+)" RELATED [IUPAC:] synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=KOKKJWHERHSKEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:V "PDBeChem" xref: ChemIDplus:22541-77-1 "CAS Registry Number" xref: Gmelin:16007 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:35172 [Term] id: CHEBI:33002 name: vanadium(4+) def: "A vanadium cation that has formula V." [] synonym: "V(4+)" RELATED [IUPAC:] synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(4+)" RELATED [ChemIDplus:] synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDQQCXQSWHCRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:124486 "Gmelin Registry Number" xref: ChemIDplus:22541-76-0 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:35172 [Term] id: CHEBI:33003 name: vanadium(5+) def: "A monoatomic pentacation that has formula V." [] synonym: "vanadium, ion (V5+)" RELATED [ChemIDplus:] synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V(5+)" RELATED [IUPAC:] synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMMBYOINZRKMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:41781 "Gmelin Registry Number" xref: ChemIDplus:22537-31-1 "CAS Registry Number" is_a: CHEBI:33422 is_a: CHEBI:35172 [Term] id: CHEBI:60253 name: silver cation is_a: CHEBI:33515 is_a: CHEBI:60247 [Term] id: CHEBI:49468 name: silver(1+) alt_id: CHEBI:30051 alt_id: CHEBI:49467 def: "A silver cation that has formula Ag." [] synonym: "Silver ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag(+)" RELATED [IUPAC:] synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "SILVER ION" RELATED [PDBeChem:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOIXSVOLVBLSDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793216 "ChEMBL COMPOUND" xref: ChemIDplus:14701-21-4 "CAS Registry Number" xref: Gmelin:15176 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-21-4 "CAS Registry Number" xref: PDBeChem:AG "PDBeChem" is_a: CHEBI:60253 is_a: CHEBI:60242 is_a: CHEBI:25414 is_a: CHEBI:33966 [Term] id: CHEBI:25197 name: mercury cation synonym: "mercury cations" RELATED [ChEBI:] is_a: CHEBI:35113 is_a: CHEBI:33515 [Term] id: CHEBI:25198 name: dimercury(2+) def: "A mercury cation that has formula Hg2." [] synonym: "dimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2(2+)" RELATED [IUPAC:] synonym: "mercurous ion" RELATED [ChEBI:] synonym: "dimercury(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Hg/q2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGARROUSYWXSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49273 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:50236 name: trimercury(2+) def: "A mercury cation that has formula Hg3." [] synonym: "trimercury cation" RELATED [ChEBI:] synonym: "trimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg3(2+)" RELATED [IUPAC:] synonym: "trimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg3" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Hg/q;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDBOWILBZCIIPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:773693 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:50237 name: tetramercury(2+) def: "A mercury cation that has formula Hg4." [] synonym: "Hg4(2+)" RELATED [IUPAC:] synonym: "tetramercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramercury cation" RELATED [ChEBI:] synonym: "tetramercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg4" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Hg/q;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTXZHDVTZMYWTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:984612 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:63056 name: zinc cation is_a: CHEBI:27365 is_a: CHEBI:33515 [Term] id: CHEBI:37255 name: zinc(1+) def: "A zinc cation that has formula Zn." [] synonym: "zinc ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "zinc(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn1+)" RELATED [ChemIDplus:] synonym: "Zn(+)" RELATED [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSXAKJQEDOMBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:15176-26-8 "CAS Registry Number" xref: ChemIDplus:15176-26-8 "CAS Registry Number" xref: Gmelin:15217 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:63056 [Term] id: CHEBI:37239 name: molybdenum cation synonym: "molybdenum cation" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum cations" RELATED [ChEBI:] synonym: "Mo cation" RELATED [UniProt:] synonym: "Mo" RELATED FORMULA [ChEBI:] is_a: CHEBI:37237 is_a: CHEBI:33515 [Term] id: CHEBI:49414 name: molybdenum(4+) alt_id: CHEBI:49409 alt_id: CHEBI:30509 def: "A molybdenum cation that has formula Mo." [] synonym: "MOLYBDENUM(IV) ION" RELATED [PDBeChem:] synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(4+)" RELATED [IUPAC:] synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus:] synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIKKVZAYJJZBGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:4MO "PDBeChem" xref: Gmelin:54125 "Gmelin Registry Number" xref: ChemIDplus:21175-08-6 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37239 [Term] id: CHEBI:49446 name: molybdenum(6+) alt_id: CHEBI:30510 alt_id: CHEBI:49445 def: "A molybdenum cation that has formula Mo." [] synonym: "Mo(6+)" RELATED [UniProt:] synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+)" EXACT [IUPAC:] synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus:] synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(6+)" RELATED [IUPAC:] synonym: "MOLYBDENUM(VI) ION" RELATED [PDBeChem:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=HCNGUXXTNNIKCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16065-87-5 "CAS Registry Number" xref: Gmelin:8440 "Gmelin Registry Number" xref: PDBeChem:6MO "PDBeChem" is_a: CHEBI:33423 is_a: CHEBI:37239 [Term] id: CHEBI:30511 name: molybdenum(5+) def: "A molybdenum cation that has formula Mo." [] synonym: "molybdenum(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum, ion (Mo5+)" RELATED [ChemIDplus:] synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(5+)" RELATED [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOJXGMTIHBUTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17731 "Gmelin Registry Number" xref: ChemIDplus:22541-84-0 "CAS Registry Number" is_a: CHEBI:33422 is_a: CHEBI:37239 [Term] id: CHEBI:63063 name: cadmium cation def: "A transition element cation where the metal is specifed as cadmium." [] synonym: "cadmium cations" RELATED [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:63526 name: platinum cation def: "A transition element cation that is a form of platinum having had electrons removed resulting in the 2+, 3+, or 4+ cation." [] synonym: "platinum cations" RELATED [ChEBI:] synonym: "Pt(n+)" RELATED [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:49836 name: platinum(4+) alt_id: CHEBI:49835 alt_id: CHEBI:33399 def: "A platinum cation that has formula Pt." [] synonym: "platinum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(4+)" RELATED [IUPAC:] synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=NDBYXKQCPYUOMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7612 "Gmelin Registry Number" xref: ChemIDplus:22541-31-7 "CAS Registry Number" is_a: CHEBI:63526 is_a: CHEBI:26937 is_a: CHEBI:49202 [Term] id: CHEBI:33398 name: platinum(3+) def: "A platinum cation that has formula Pt." [] synonym: "platinum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDZDYKQOAOCRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:251430 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:49202 is_a: CHEBI:63526 [Term] id: CHEBI:60240 name: divalent metal cation def: "A metal cation with a valence of two." [] is_a: CHEBI:25213 is_a: CHEBI:64641 [Term] id: CHEBI:63062 name: aluminium cation def: "An aluminium atom having a positive net electric charge." [] synonym: "Al cations" RELATED [ChEBI:] synonym: "Al cation" RELATED [ChEBI:] synonym: "aluminium cations" RELATED [ChEBI:] is_a: CHEBI:25213 is_a: CHEBI:60272 [Term] id: CHEBI:49470 name: aluminium(3+) alt_id: CHEBI:49469 alt_id: CHEBI:29106 def: "An aluminium cation that has formula Al." [] synonym: "ALUMINUM ION" RELATED [PDBeChem:] synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Al(3+)" RELATED [IUPAC:] synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=REDXJYDRNCIFBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AL "PDBeChem" xref: Gmelin:15989 "Gmelin Registry Number" is_a: CHEBI:63062 is_a: CHEBI:27153 is_a: CHEBI:33627 [Term] id: CHEBI:30150 name: aluminium(1+) def: "An aluminium cation that has formula Al." [] synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum cation" RELATED [NIST Chemistry WebBook:] synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Al(+)" RELATED [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVLCHQHEQROXGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15177 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14903-36-7 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33627 is_a: CHEBI:63062 [Term] id: CHEBI:60252 name: lead cation def: "A lead atom having a positive net electric charge." [] is_a: CHEBI:60249 is_a: CHEBI:25213 [Term] id: CHEBI:30180 name: lead(4+) def: "A lead cation that has formula Pb." [] synonym: "lead(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb4+)" RELATED [ChemIDplus:] synonym: "Pb(4+)" RELATED [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=TYDJWWAXVOMTQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7611 "Gmelin Registry Number" xref: ChemIDplus:15158-12-0 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:60252 [Term] id: CHEBI:25414 name: monoatomic monocation synonym: "monoatomic monocations" RELATED [ChEBI:] synonym: "monovalent inorganic cations" RELATED [ChEBI:] synonym: "monovalent cation" RELATED [UniProt:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+]" RELATED SMILES [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:30165 name: boron(1+) def: "A monoatomic boron that has formula B." [] synonym: "B(+)" RELATED [IUPAC:] synonym: "boron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion (B1+)" RELATED [ChemIDplus:] synonym: "Boron cation" RELATED [NIST Chemistry WebBook:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFJXBYGHMZZPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14594-80-0 "CAS Registry Number" xref: ChemIDplus:14594-80-0 "CAS Registry Number" xref: Gmelin:39354 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33610 [Term] id: CHEBI:30120 name: chlorine(1+) def: "A monoatomic chlorine that has formula Cl." [] synonym: "chlorine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine cation" RELATED [NIST Chemistry WebBook:] synonym: "Cl(+)" RELATED [IUPAC:] synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVPIFZRDXDYGBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24203-47-2 "CAS Registry Number" xref: Gmelin:15185 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33432 [Term] id: CHEBI:15378 name: hydron alt_id: CHEBI:13357 alt_id: CHEBI:5584 alt_id: CHEBI:10744 def: "The general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "hydron" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H(+)" RELATED [UniProt:] synonym: "H+" RELATED [KEGG COMPOUND:] synonym: "H" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00080 "KEGG COMPOUND" is_a: CHEBI:33252 is_a: CHEBI:33251 is_a: CHEBI:25414 is_a: CHEBI:60242 [Term] id: CHEBI:24636 name: proton def: "Nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u." [] synonym: "proton" EXACT [ChEBI:] synonym: "(1)H(+)" RELATED [IUPAC:] synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "p(+)" RELATED [IUPAC:] synonym: "proton" EXACT IUPAC_NAME [IUPAC:] synonym: "p" RELATED [IUPAC:] synonym: "(1)1H(+)" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hH" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-FTGQXOHASA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00080 "KEGG COMPOUND" xref: NIST Chemistry WebBook:12408-02-5 "CAS Registry Number" xref: ChemIDplus:12408-02-5 "CAS Registry Number" is_a: CHEBI:15378 is_a: CHEBI:33253 [Term] id: CHEBI:29236 name: protium atom def: "The stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first)." [] synonym: "hydrogen-1" RELATED [ChEBI:] synonym: "protium" EXACT IUPAC_NAME [IUPAC:] synonym: "protium" RELATED [ChEBI:] synonym: "protio" RELATED [ChEBI:] synonym: "(1)1H" RELATED [IUPAC:] synonym: "(1)H" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:24636 [Term] id: CHEBI:29234 name: triton def: "Nucleus of the (3)H atom." [] synonym: "(3)1H(+)" RELATED [IUPAC:] synonym: "t(+)" RELATED [IUPAC:] synonym: "(3)H(+)" RELATED [IUPAC:] synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "t" RELATED [IUPAC:] synonym: "triton" EXACT IUPAC_NAME [IUPAC:] synonym: "T(+)" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hT" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-MNYXATJNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:90855 "Gmelin Registry Number" is_a: CHEBI:15378 [Term] id: CHEBI:29238 name: tritium atom def: "The radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third)." [] synonym: "tritio" RELATED [ChEBI:] synonym: "hydrogen-3" RELATED [ChEBI:] synonym: "ueberschwerer Wasserstoff" RELATED [ChEBI:] synonym: "T" RELATED [IUPAC:] synonym: "tritium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3)H" RELATED [IUPAC:] synonym: "tritium" RELATED [ChEBI:] synonym: "(3)1H" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:29234 [Term] id: CHEBI:29233 name: deuteron def: "Nucleus of the (2)H atom." [] synonym: "deuterium cation" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2)1H(+)" RELATED [IUPAC:] synonym: "D(+)" RELATED [IUPAC:] synonym: "d" RELATED [IUPAC:] synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:] synonym: "d(+)" RELATED [IUPAC:] synonym: "(2)H(+)" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hD" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-DYCDLGHISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14464-47-2 "CAS Registry Number" xref: Gmelin:12590 "Gmelin Registry Number" xref: ChemIDplus:12597-73-8 "CAS Registry Number" is_a: CHEBI:15378 [Term] id: CHEBI:29237 name: deuterium atom def: "The stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second)." [] synonym: "deuterium" RELATED [ChEBI:] synonym: "deuterio" RELATED [ChEBI:] synonym: "hidrogeno pesado" RELATED [ChEBI:] synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "schwerer Wasserstoff" RELATED [ChEBI:] synonym: "deuterium" RELATED [ChEBI:] synonym: "Deuterium" RELATED [ChEBI:] synonym: "D" RELATED [IUPAC:] synonym: "hydrogen-2" RELATED [ChEBI:] synonym: "heavy hydrogen" RELATED [ChEBI:] synonym: "(2)1H" RELATED [IUPAC:] synonym: "(2)H" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:29233 [Term] id: CHEBI:30240 name: fluorine(1+) def: "A monoatomic fluorine that has formula F." [] synonym: "fluorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine cation" RELATED [NIST Chemistry WebBook:] synonym: "F(+)" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMHDQOWNISVSPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14701-13-4 "CAS Registry Number" xref: Gmelin:15174 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:36895 [Term] id: CHEBI:49482 name: gold(1+) alt_id: CHEBI:30029 alt_id: CHEBI:49480 def: "An elemental gold that has formula Au." [] synonym: "gold(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Au(+)" RELATED [IUPAC:] synonym: "gold, ion(1+)" RELATED [ChemIDplus:] synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "GOLD ION" RELATED [PDBeChem:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBKIUFWVEIBQRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20681-14-5 "CAS Registry Number" xref: PDBeChem:AU "PDBeChem" is_a: CHEBI:25414 is_a: CHEBI:33970 [Term] id: CHEBI:30433 name: indium(1+) def: "A monoatomic indium that has formula In." [] synonym: "indium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "In(+)" RELATED [IUPAC:] synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIPQOOWEMLRYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:39357 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37115 [Term] id: CHEBI:33116 name: iodine(1+) def: "A monoatomic iodine that has formula I." [] synonym: "iodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine cation" RELATED [NIST Chemistry WebBook:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXZQOKBHXGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22541-93-1 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:36897 [Term] id: CHEBI:29352 name: nitrogen(1+) def: "A monoatomic nitrogen that has formula N." [] synonym: "N(+)" RELATED [IUPAC:] synonym: "Nitrogen cation" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DELRCXTYJVVNEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14158-23-7 "CAS Registry Number" is_a: CHEBI:33268 is_a: CHEBI:25414 [Term] id: CHEBI:30582 name: silicon(1+) def: "An elemental silicon that has formula Si." [] synonym: "silicon(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si(+)" RELATED [IUPAC:] synonym: "Silicon cation" RELATED [NIST Chemistry WebBook:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSLGCYNKXXIWGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14067-07-3 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37763 [Term] id: CHEBI:29832 name: sulfur(1+) def: "A monoatomic sulfur that has formula S." [] synonym: "S(+)" RELATED [IUPAC:] synonym: "Sulfur cation" RELATED [NIST Chemistry WebBook:] synonym: "sulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKARKLBRYYSBBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14701-12-3 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33411 [Term] id: CHEBI:49920 name: thallium(1+) alt_id: CHEBI:49919 alt_id: CHEBI:30438 def: "A monoatomic thallium that has formula Tl." [] synonym: "THALLIUM (I) ION" RELATED [PDBeChem:] synonym: "thallium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Thallium, ion (Tl1+)" RELATED [ChemIDplus:] synonym: "Tl(+)" RELATED [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLUSCZLCHQSJRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TL "PDBeChem" xref: Gmelin:15215 "Gmelin Registry Number" xref: ChemIDplus:22537-56-0 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37109 [Term] id: CHEBI:33467 name: phosphorus(1+) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphorus(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus cation" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "P(+)" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTFMSLKBXSATDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15200 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16427-80-8 "CAS Registry Number" is_a: CHEBI:33466 is_a: CHEBI:25414 [Term] id: CHEBI:25430 name: monoatomic polycation synonym: "multivalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic polycations" RELATED [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:26937 name: monoatomic tetracation synonym: "tetravalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic tetracations" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+4]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30550 name: germanium(4+) def: "A monoatomic tetracation that has formula Ge." [] synonym: "Ge(4+)" RELATED [IUPAC:] synonym: "germanium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=CULSIAXQVSZNSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7607 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:49789 name: osmium(4+) alt_id: CHEBI:49788 alt_id: CHEBI:30688 def: "A monoatomic tetracation that has formula Os." [] synonym: "Os(4+)" RELATED [IUPAC:] synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Osmium, ion(4+)" RELATED [ChemIDplus:] synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OQURWADGXKZUIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22542-05-8 "CAS Registry Number" xref: Gmelin:105685 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30685 name: ruthenium(4+) def: "A monoatomic tetracation that has formula Ru." [] synonym: "ruthenium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru(4+)" RELATED [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RADGOBKLTHEUQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:186933 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30584 name: silicon(4+) def: "An elemental silicon that has formula Si." [] synonym: "Si(4+)" RELATED [IUPAC:] synonym: "silicon(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RWMKKWXZFRMVPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26937 is_a: CHEBI:37763 [Term] id: CHEBI:30476 name: tin(4+) def: "An elemental tin that has formula Sn." [] synonym: "Sn(4+)" RELATED [IUPAC:] synonym: "Tin, ion (Sn4+)" RELATED [ChemIDplus:] synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SYRHIZPPCHMRIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7616 "Gmelin Registry Number" xref: ChemIDplus:22537-50-4 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37767 [Term] id: CHEBI:30517 name: tungsten(4+) def: "A tungsten cation that has formula W." [] synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W(4+)" RELATED [IUPAC:] synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGRPIXHCIXTLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:105686 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:60401 [Term] id: CHEBI:32995 name: uranium(4+) def: "An uranium cation that has formula U." [] synonym: "uranium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U(4+)" RELATED [IUPAC:] synonym: "uranium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HNVACBPOIKOMQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7614 "Gmelin Registry Number" xref: ChemIDplus:16089-60-4 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33500 [Term] id: CHEBI:37264 name: cerium(4+) def: "An elemental cerium that has formula Ce." [] synonym: "cerium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce(4+)" RELATED [IUPAC:] synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZXULOAYIAYNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7609 "Gmelin Registry Number" xref: ChemIDplus:16065-90-0 "CAS Registry Number" is_a: CHEBI:37265 is_a: CHEBI:26937 [Term] id: CHEBI:37294 name: gadolinium(4+) def: "An elemental gadolinium that has formula Gd." [] synonym: "gadolinium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(4+)" RELATED [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDDNPCQBBECJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:338212 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:26937 [Term] id: CHEBI:27153 name: monoatomic trication synonym: "trivalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic trications" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+3]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 is_a: CHEBI:64712 [Term] id: CHEBI:49867 name: antimony(3+) alt_id: CHEBI:49866 alt_id: CHEBI:30302 def: "An elemental antimony that has formula Sb." [] synonym: "ANTIMONY (III) ION" RELATED [PDBeChem:] synonym: "Sb(3+)" RELATED [IUPAC:] synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus:] synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[Sb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAWGZAFXDJGWBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SB "PDBeChem" xref: ChemIDplus:23713-48-6 "CAS Registry Number" xref: Gmelin:40127 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:36922 [Term] id: CHEBI:30168 name: boron(3+) def: "A monoatomic boron that has formula B." [] synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "B(3+)" RELATED [IUPAC:] synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion(3+)" RELATED [ChemIDplus:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FRWDHMWMHYXNLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-21-9 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33610 [Term] id: CHEBI:49591 name: europium(3+) alt_id: CHEBI:32998 alt_id: CHEBI:49590 def: "An elemental europium that has formula Eu." [] synonym: "Eu(3+)" RELATED [IUPAC:] synonym: "europium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Europium, ion (Eu3+)" RELATED [ChemIDplus:] synonym: "EUROPIUM (III) ION" RELATED [PDBeChem:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=LNBHUCHAFZUEGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-18-0 "CAS Registry Number" xref: Gmelin:15985 "Gmelin Registry Number" xref: PDBeChem:EU3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37267 [Term] id: CHEBI:49496 name: gold(3+) alt_id: CHEBI:49495 alt_id: CHEBI:30026 def: "An elemental gold that has formula Au." [] synonym: "GOLD 3+ ION" RELATED [PDBeChem:] synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+), ion" RELATED [ChemIDplus:] synonym: "Au(3+)" RELATED [IUPAC:] synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMIPXHVOVTTTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AU3 "PDBeChem" xref: Gmelin:15991 "Gmelin Registry Number" xref: ChemIDplus:16065-91-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33970 [Term] id: CHEBI:49664 name: indium(3+) alt_id: CHEBI:30432 alt_id: CHEBI:49663 def: "A monoatomic indium that has formula In." [] synonym: "In(3+)" RELATED [IUPAC:] synonym: "Indium, ion(3+)" RELATED [ChemIDplus:] synonym: "indium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "INDIUM (III) ION" RELATED [PDBeChem:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJMMFJHMVBOLGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15998 "Gmelin Registry Number" xref: ChemIDplus:22537-49-1 "CAS Registry Number" xref: PDBeChem:IN "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37115 [Term] id: CHEBI:49746 name: lutetium(3+) alt_id: CHEBI:49744 alt_id: CHEBI:33000 def: "A lutetium molecular entity that has formula Lu." [] synonym: "LUTETIUM (III) ION" RELATED [PDBeChem:] synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lu(3+)" RELATED [IUPAC:] synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "[Lu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Lu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDMOPINLDTFSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LU "PDBeChem" xref: Gmelin:16005 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37301 [Term] id: CHEBI:49812 name: osmium(3+) alt_id: CHEBI:49811 alt_id: CHEBI:30690 def: "A monoatomic trication that has formula Os." [] synonym: "OSMIUM ION" RELATED [PDBeChem:] synonym: "osmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Os(3+)" RELATED [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQBKHDFIPARBOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OS "PDBeChem" xref: Gmelin:40118 "Gmelin Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:49862 name: ruthenium(3+) alt_id: CHEBI:49861 alt_id: CHEBI:30683 def: "A monoatomic trication that has formula Ru." [] synonym: "RUTHENIUM ION" RELATED [PDBeChem:] synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru(3+)" RELATED [IUPAC:] synonym: "Ruthenium, ion (Ru3+)" RELATED [ChemIDplus:] synonym: "ruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPEVHDGLPIIAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RU "PDBeChem" xref: Gmelin:40123 "Gmelin Registry Number" xref: ChemIDplus:22541-88-4 "CAS Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:30439 name: thallium(3+) def: "A monoatomic thallium that has formula Tl." [] synonym: "Tl(3+)" RELATED [IUPAC:] synonym: "Thallium, ion" RELATED [ChemIDplus:] synonym: "thallium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XWVKTOHUMPLABF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14627-67-9 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37109 [Term] id: CHEBI:32994 name: uranium(3+) def: "An uranium cation that has formula U." [] synonym: "U(3+)" RELATED [IUPAC:] synonym: "uranium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYMWLFSZGRYBCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40124 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33500 [Term] id: CHEBI:49980 name: ytterbium(3+) alt_id: CHEBI:49979 alt_id: CHEBI:33383 def: "A ytterbium molecular entity that has formula Yb." [] synonym: "YTTERBIUM (III) ION" RELATED [PDBeChem:] synonym: "ytterbium, ion(3+)" RELATED [ChemIDplus:] synonym: "ytterbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Yb(3+)" RELATED [IUPAC:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "[Yb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Yb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=AWSFICBXMUKWSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:YB "PDBeChem" xref: Gmelin:16014 "Gmelin Registry Number" xref: ChemIDplus:18923-27-8 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37300 [Term] id: CHEBI:49962 name: yttrium(3+) alt_id: CHEBI:33332 alt_id: CHEBI:49961 def: "A yttrium molecular entity that has formula Y." [] synonym: "yttrium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Y(3+)" RELATED [IUPAC:] synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "YTTRIUM (III) ION" RELATED [PDBeChem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRTBAGCGDOYUBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-40-2 "CAS Registry Number" xref: Gmelin:16013 "Gmelin Registry Number" xref: PDBeChem:YT3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37203 [Term] id: CHEBI:49618 name: gadolinium(3+) alt_id: CHEBI:49619 alt_id: CHEBI:49617 alt_id: CHEBI:33518 def: "An elemental gadolinium that has formula Gd." [] synonym: "GADOLINIUM ION" RELATED [PDBeChem:] synonym: "gadolinium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(3+)" RELATED [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJOJUSXNYCILHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GD "PDBeChem" xref: Gmelin:15988 "Gmelin Registry Number" xref: ChemIDplus:22541-19-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37285 [Term] id: CHEBI:49902 name: terbium(3+) alt_id: CHEBI:49901 alt_id: CHEBI:37087 def: "A terbium molecular entity that has formula Tb." [] synonym: "TERBIUM(III) ION" RELATED [PDBeChem:] synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb(3+)" RELATED [IUPAC:] synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "[Tb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKCRVXUAKWXBLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TB "PDBeChem" xref: ChemIDplus:22541-20-4 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37284 [Term] id: CHEBI:49701 name: lanthanum(3+) alt_id: CHEBI:37235 alt_id: CHEBI:49700 def: "A lanthanum molecular entity that has formula La." [] synonym: "lanthanum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "La(3+)" RELATED [IUPAC:] synonym: "LANTHANUM (III) ION" RELATED [PDBeChem:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMAIROVPAYCMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16004 "Gmelin Registry Number" xref: ChemIDplus:16096-89-2 "CAS Registry Number" xref: PDBeChem:LA "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37215 [Term] id: CHEBI:48782 name: cerium(3+) alt_id: CHEBI:48780 alt_id: CHEBI:37263 def: "An elemental cerium that has formula Ce." [] synonym: "CERIUM (III) ION" RELATED [PDBeChem:] synonym: "Ce(3+)" RELATED [IUPAC:] synonym: "cerium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQTIWNLDFPPCIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CE "PDBeChem" xref: Gmelin:40115 "Gmelin Registry Number" xref: ChemIDplus:18923-26-7 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37265 [Term] id: CHEBI:49650 name: holmium(3+) alt_id: CHEBI:37320 alt_id: CHEBI:49649 def: "A holmium molecular entity that has formula Ho." [] synonym: "holmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ho(3+)" RELATED [IUPAC:] synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOLMIUM (III) ATOM" RELATED [PDBeChem:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "[Ho+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ho/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKNFLZJSOHWIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-22-6 "CAS Registry Number" xref: Gmelin:15997 "Gmelin Registry Number" xref: PDBeChem:HO3 "PDBeChem" is_a: CHEBI:37297 is_a: CHEBI:27153 [Term] id: CHEBI:33422 name: monoatomic pentacation synonym: "monoatomic pentacation" EXACT [ChEBI:] synonym: "monoatomic pentacations" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+5]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30516 name: tungsten(5+) def: "A tungsten cation that has formula W." [] synonym: "tungsten(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W(5+)" RELATED [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=IWIACDUBSJLWEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33422 is_a: CHEBI:60401 [Term] id: CHEBI:32991 name: uranium(5+) def: "A monoatomic pentacation that has formula U." [] synonym: "uranium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U(5+)" RELATED [IUPAC:] synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=APPUVMLQTFWVKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17735 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:33500 [Term] id: CHEBI:33423 name: monoatomic hexacation synonym: "monoatomic hexacations" RELATED [ChEBI:] synonym: "monoatomic hexacation" EXACT [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+6]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:49955 name: tungsten(6+) alt_id: CHEBI:49954 alt_id: CHEBI:30515 def: "A tungsten cation that has formula W." [] synonym: "TUNGSTEN ION" RELATED [PDBeChem:] synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "W(6+)" RELATED [IUPAC:] synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tungsten, ion (W6+)" RELATED [ChemIDplus:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFRVZDLZISPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:W "PDBeChem" xref: ChemIDplus:22541-27-1 "CAS Registry Number" xref: Gmelin:8443 "Gmelin Registry Number" is_a: CHEBI:60401 is_a: CHEBI:33423 [Term] id: CHEBI:32992 name: uranium(6+) def: "A monoatomic hexacation that has formula U." [] synonym: "uranium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U(6+)" RELATED [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=AAORDHMTTHGXCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-40-8 "CAS Registry Number" xref: Gmelin:8442 "Gmelin Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33500 [Term] id: CHEBI:60401 name: tungsten cation def: "A generic term for all the possible tungsten cations (W6+, W4+, etc...)" [] synonym: "tungsten cations" RELATED [ChEBI:] synonym: "tungsten cation" EXACT [UniProt:] is_a: CHEBI:23906 [Term] id: CHEBI:27365 name: zinc ion synonym: "zinc ion" EXACT [ChEBI:] synonym: "zinc ions" RELATED [ChEBI:] is_a: CHEBI:37253 is_a: CHEBI:24867 [Term] id: CHEBI:22563 name: anion def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] synonym: "anion" EXACT [ChEBI:] synonym: "anion" EXACT IUPAC_NAME [IUPAC:] synonym: "aniones" RELATED [ChEBI:] synonym: "Anionen" RELATED [ChEBI:] synonym: "anions" RELATED [IUPAC:] synonym: "Anion" EXACT [ChEBI:] is_a: CHEBI:24870 [Term] id: CHEBI:24866 name: salt def: "A salt is an assembly of cations and anions." [] synonym: "sel" RELATED [ChEBI:] synonym: "salts" RELATED [ChEBI:] synonym: "Salz" RELATED [ChEBI:] synonym: "sal" RELATED [ChEBI:] synonym: "sels" RELATED [ChEBI:] synonym: "ionic compound" RELATED [ChEBI:] synonym: "ionic compounds" RELATED [ChEBI:] synonym: "salt" EXACT IUPAC_NAME [IUPAC:] synonym: "Salze" RELATED [ChEBI:] synonym: "sales" RELATED [ChEBI:] relationship: has_part CHEBI:22563 relationship: has_part CHEBI:36916 is_a: CHEBI:37577 [Term] id: CHEBI:24868 name: organic salt synonym: "organisches Salz" RELATED [ChEBI:] synonym: "organic salts" RELATED [ChEBI:] is_a: CHEBI:24866 [Term] id: CHEBI:36277 name: bile acid salt def: "A salt of a bile acid." [] synonym: "bile acid salts" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:24868 [Term] id: CHEBI:9177 name: sodium deoxycholate def: "A bile acid salt that has formula C24H39NaO4." [] synonym: "desoxycholate sodium" RELATED [ChemIDplus:] synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium deoxycholate" EXACT [UniProt:] synonym: "deoxycholate sodium" RELATED [ChemIDplus:] synonym: "deoxycholic acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium deoxycholate" EXACT [KEGG COMPOUND:] synonym: "sodium desoxycholate" RELATED [ChemIDplus:] synonym: "sodium 7-deoxycholate" RELATED [ChemIDplus:] synonym: "C24H39NaO4" RELATED FORMULA [ChEBI:] synonym: "C24H39O4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHPUSMSKHSNKW-SMOYURAASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1775786 "Gmelin Registry Number" xref: KEGG COMPOUND:C11171 "KEGG COMPOUND" xref: ChemIDplus:302-95-4 "CAS Registry Number" xref: KEGG COMPOUND:302-95-4 "CAS Registry Number" xref: Beilstein:3643164 "Beilstein Registry Number" xref: ChEMBL:889162 "ChEMBL COMPOUND" is_a: CHEBI:36277 [Term] id: CHEBI:23614 name: deoxycholate def: "A sodium deoxycholate that has formula C24H39O4." [] synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI:] synonym: "Desoxycholat" RELATED [ChEBI:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1774558 "Gmelin Registry Number" xref: Beilstein:3629953 "Beilstein Registry Number" is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:28834 is_a: CHEBI:9177 [Term] id: CHEBI:23169 name: cholate salt def: "A bile acid salt having cholate as the anionic component." [] synonym: "cholate salts" RELATED [ChEBI:] relationship: has_part CHEBI:29747 relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36277 [Term] id: CHEBI:35277 name: iminium salt def: "Salts in which the cation has the structure R2C=N(+)R2. Thus N-hydronated imines and their N-substituted derivatives." [] synonym: "iminium salts" RELATED [ChEBI:] synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26469 relationship: has_part CHEBI:35286 is_a: CHEBI:24868 [Term] id: CHEBI:46819 name: urate is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:27226 relationship: has_part CHEBI:46818 [Term] id: CHEBI:48296 name: diclofenac epolamine def: "An organic salt that has formula C20H24Cl2N2O3." [] synonym: "DIEP" RELATED [ChemIDplus:] synonym: "diclofenac-epolamine" RELATED [ChemIDplus:] synonym: "diclofenac hydroxyethylpyrrolidine" RELATED [ChemIDplus:] synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" RELATED [ChemIDplus:] synonym: "DHEP" RELATED [ChemIDplus:] synonym: "1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCERVXIINVUMKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6837284 "Beilstein Registry Number" xref: ChemIDplus:119623-66-4 "CAS Registry Number" xref: ChEMBL:775131 "ChEMBL COMPOUND" is_a: CHEBI:24868 relationship: has_part CHEBI:48311 relationship: has_part CHEBI:48312 [Term] id: CHEBI:48454 name: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C30H28F2O6S2." [] synonym: "triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H28F2O6S2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAHMOGUQNNDZRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48581 relationship: has_part CHEBI:48596 [Term] id: CHEBI:48456 name: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C18H15S.C12H16F2O6S." [] synonym: "triphenylsulfonium 1,1-difluoro-2-[(4-hydroxyadamantan-1-yl)oxy]-2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15S.C12H16F2O6S" RELATED FORMULA [ChEBI:] synonym: "C30H30F2O6S2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKWXXVNEIXBTMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48583 relationship: has_part CHEBI:48596 [Term] id: CHEBI:48457 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C24H28F2O7S2." [] synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28F2O7S2" RELATED FORMULA [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKFBIAIPSRQSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_part CHEBI:48598 relationship: has_functional_parent CHEBI:48581 [Term] id: CHEBI:50220 name: malate salt def: "Salts of malic acid." [] synonym: "malate salts" RELATED [ChEBI:] synonym: "malate salt" EXACT [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:53781 name: almotriptan malate def: "The malate salt of almotriptan." [] synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate" RELATED [ChemIDplus:] synonym: "1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate" RELATED [ChemIDplus:] synonym: "C17H25N3O2S.C4H6O5" RELATED FORMULA [KEGG DRUG:] synonym: "C21H31N3O7S" RELATED FORMULA [ChEBI:] synonym: "OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHATUKWEVNMHRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11352387 "Beilstein Registry Number" xref: ChEMBL:774472 "ChEMBL COMPOUND" xref: ChemIDplus:181183-52-8 "CAS Registry Number" xref: KEGG DRUG:D02825 "KEGG DRUG" xref: DrugBank:181183-52-8 "CAS Registry Number" xref: KEGG DRUG:181183-52-8 "CAS Registry Number" xref: DrugBank:DB00918 "DrugBank" is_a: CHEBI:50220 relationship: has_part CHEBI:520985 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35475 [Term] id: CHEBI:50213 name: pizotifen malate def: "A malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods." [] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pizotifen hydrogen malate" RELATED [ChemIDplus:] synonym: "Sandomigran" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pizotyline malate" RELATED [ChemIDplus:] synonym: "C23H27NO5S" RELATED FORMULA [ChEBI:] synonym: "OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWAWCPZVTXCFKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20884459 "PubMed citation" xref: KEGG DRUG:D08397 "KEGG DRUG" xref: ChEMBL:1116547 "ChEMBL COMPOUND" xref: ChemIDplus:5189-11-7 "CAS Registry Number" xref: CiteXplore:22002332 "PubMed citation" xref: Reaxys:6763530 "Reaxys Registry Number" relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 relationship: has_part CHEBI:50318 is_a: CHEBI:50220 [Term] id: CHEBI:50221 name: maleate salt def: "Salts from maleic acid." [] synonym: "maleate salt" EXACT [ChEBI:] synonym: "maleate salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:35030 name: trimipramine maleate def: "A tricyclic antidepressant that has formula C20H26N2.C4H4O4." [] synonym: "5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)" RELATED [ChemIDplus:] synonym: "5-[3-(dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimipramine maleate" EXACT [KEGG COMPOUND:] synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)" RELATED [ChemIDplus:] synonym: "C20H26N2.C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGHCKHAXOUQOS-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6038607 "Beilstein Registry Number" xref: KEGG COMPOUND:C14029 "KEGG COMPOUND" xref: KEGG DRUG:D02408 "KEGG DRUG" xref: ChEMBL:774899 "ChEMBL COMPOUND" xref: ChemIDplus:521-78-8 "CAS Registry Number" xref: KEGG COMPOUND:521-78-8 "CAS Registry Number" is_a: CHEBI:36809 relationship: has_part CHEBI:9738 relationship: has_part CHEBI:30780 is_a: CHEBI:50221 [Term] id: CHEBI:8892 name: rosiglitazone maleate def: "A maleate salt that has formula C18H19N3O3S.C4H4O4." [] synonym: "Avandia" RELATED BRAND_NAME [DrugBank:] synonym: "BRL 49653C" RELATED [ChemIDplus:] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rosiglitazone maleate" EXACT [KEGG DRUG:] synonym: "C18H19N3O3S.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SUFUKZSWUHZXAV-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7966066 "Beilstein Registry Number" xref: ChEMBL:162701 "ChEMBL COMPOUND" xref: DrugBank:DB00412 "DrugBank" xref: ChemIDplus:155141-29-0 "CAS Registry Number" xref: KEGG DRUG:D00596 "KEGG DRUG" relationship: has_part CHEBI:50122 is_a: CHEBI:50221 [Term] id: CHEBI:32216 name: thiethylperazine maleate def: "A maleate salt that has formula C22H29N3S2.C8H8O8." [] synonym: "10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:] synonym: "Tietylperazine maleate" RELATED [ChemIDplus:] synonym: "2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Torecan" RELATED BRAND_NAME [DrugBank:] synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Thiethylperazine dimaleate" RELATED [ChemIDplus:] synonym: "C22H29N3S2.C8H8O8" RELATED FORMULA [ChEBI:] synonym: "C30H37N3O8S2" RELATED FORMULA [ChEBI:] synonym: "C22H29N3S2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=RVBRTNPNFYFDMZ-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00372 "DrugBank" xref: ChemIDplus:1179-69-7 "CAS Registry Number" xref: KEGG DRUG:D01130 "KEGG DRUG" xref: Beilstein:3864479 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:9544 [Term] id: CHEBI:8436 name: Prochlorperazine maleate def: "A maleate salt that has formula C20H24ClN3S.(C4H4O4)2." [] synonym: "Prochlorperazinu dimaleat" RELATED [ChemIDplus:] synonym: "Proclorperazine maleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine bimaleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "Prochloroproazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)" RELATED [ChemIDplus:] synonym: "Prochlorperazine dimaleate" RELATED [ChemIDplus:] synonym: "C20H24ClN3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSKIOWHQLUWFLG-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84-02-6 "CAS Registry Number" xref: KEGG DRUG:D00479 "KEGG DRUG" xref: Beilstein:3861788 "Beilstein Registry Number" xref: DrugBank:DB00433 "DrugBank" xref: ChEMBL:838635 "ChEMBL COMPOUND" relationship: has_part CHEBI:8435 is_a: CHEBI:50221 [Term] id: CHEBI:51044 name: tegaserod maleate def: "A maleate salt that has formula C16H23N5O.C4H4O4." [] synonym: "SDZ-HTF 919" RELATED [ChemIDplus:] synonym: "3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate" RELATED [ChemIDplus:] synonym: "2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C20H27N5O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CCCCCNC(=N)N\\N=C\\c1c[nH]c2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPDDZSSEAVLMRY-FEQFWAPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:189188-57-6 "CAS Registry Number" xref: DrugBank:DB01079 "DrugBank" xref: KEGG DRUG:D02730 "KEGG DRUG" xref: ChEMBL:1040358 "ChEMBL COMPOUND" is_a: CHEBI:50221 relationship: has_part CHEBI:51043 relationship: has_role CHEBI:35941 [Term] id: CHEBI:31776 name: lisuride maleate def: "A maleate salt that has formula C20H26N4O.C4H4O4." [] synonym: "Lisuride hydrogen maleate" RELATED [ChemIDplus:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)" RELATED [ChemIDplus:] synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate" RELATED [ChemIDplus:] synonym: "Lysenyl hydrogen maleate" RELATED [ChemIDplus:] synonym: "Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate" RELATED [ChemIDplus:] synonym: "C20H26N4O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C24H30N4O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQFAMQDTWVJSV-BAXNFHPCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19875-60-6 "CAS Registry Number" xref: ChEMBL:806125 "ChEMBL COMPOUND" xref: DrugBank:DB00589 "DrugBank" xref: KEGG DRUG:D01462 "KEGG DRUG" xref: Beilstein:4639837 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:51164 [Term] id: CHEBI:34912 name: perphenazine maleate def: "A maleate salt that has formula C29H34ClN3O9S." [] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Perphenazine maleate" EXACT [KEGG COMPOUND:] synonym: "C29H34ClN3O9S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYMPXVEPSKZOU-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13540 "KEGG COMPOUND" xref: DrugBank:DB00850 "DrugBank" xref: Beilstein:4226332 "Beilstein Registry Number" xref: ChemIDplus:5352-90-9 "CAS Registry Number" xref: KEGG DRUG:D02037 "KEGG DRUG" is_a: CHEBI:50221 relationship: has_part CHEBI:8028 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37930 [Term] id: CHEBI:51241 name: carphenazine maleate def: "A maleate salt derived from carphenazine." [] synonym: "1-Propanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:] synonym: "Carphenazine dimaleate" RELATED [ChemIDplus:] synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone maleate(1:2)" RELATED [ChemIDplus:] synonym: "Carfenazine maleate" RELATED [ChemIDplus:] synonym: "C24H31N3O2S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O2S.2C4H4O4/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27;2*5-3(6)1-2-4(7)8/h3-8,17,27H,2,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LMQZNNCMAXMEIN-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2975-34-0 "CAS Registry Number" xref: KEGG DRUG:D02644 "KEGG DRUG" xref: DrugBank:DB01038 "DrugBank" xref: Reaxys:15397689 "Reaxys Registry Number" xref: Beilstein:5709373 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:51235 [Term] id: CHEBI:32259 name: trifluoperazine dimaleate def: "A maleate salt that has formula C21H24F3N3S.(C4H4O4)2." [] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24F3N3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMXVVQBBRYSLL-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01448 "KEGG DRUG" xref: ChemIDplus:605-75-4 "CAS Registry Number" xref: DrugBank:DB00831 "DrugBank" xref: Beilstein:3873091 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:45951 [Term] id: CHEBI:2947 name: azatadine maleate def: "The dimaleate salt of azatadine." [] synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate" RELATED [ChemIDplus:] synonym: "Azatadine dimaleate" RELATED [ChemIDplus:] synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22N2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "C28H30N2O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SGHXFFAHXTZRQM-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00719 "DrugBank" xref: Beilstein:6465045 "Beilstein Registry Number" xref: KEGG DRUG:D00662 "KEGG DRUG" xref: ChemIDplus:3978-86-7 "CAS Registry Number" xref: KEGG DRUG:3978-86-7 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:2946 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:3184 name: brompheniramine maleate def: "The maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "brompheniramine maleate" EXACT [KEGG DRUG:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:980-71-2 "CAS Registry Number" xref: Beilstein:4117058 "Beilstein Registry Number" xref: NIST Chemistry WebBook:980-71-2 "CAS Registry Number" xref: KEGG DRUG:D00663 "KEGG DRUG" xref: ChEMBL:774912 "ChEMBL COMPOUND" xref: DrugBank:DB00835 "DrugBank" is_a: CHEBI:50221 relationship: has_part CHEBI:3183 relationship: has_role CHEBI:50857 [Term] id: CHEBI:59273 name: dexbrompheniramine maleate def: "The maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "(+)-brompheniramine maleate" RELATED [ChEBI:] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-DASCVMRKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2391-03-9 "CAS Registry Number" xref: DrugBank:DB00405 "DrugBank" xref: ChEMBL:774589 "ChEMBL COMPOUND" xref: KEGG DRUG:D03704 "KEGG DRUG" is_a: CHEBI:3184 relationship: has_part CHEBI:59269 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:31353 name: carbinoxamine maleate def: "The maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease." [] synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "p-carbinoxamine maleate" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "paracarbinoxamine maleate" RELATED [ChEBI:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774925 "ChEMBL COMPOUND" xref: DrugBank:DB00748 "DrugBank" xref: KEGG DRUG:D01336 "KEGG DRUG" xref: ChemIDplus:3505-38-2 "CAS Registry Number" xref: Beilstein:6557352 "Beilstein Registry Number" xref: KEGG DRUG:3505-38-2 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:3398 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59330 name: (S)-carbinoxamine maleate def: "The maleic acid salt of (S)-carbinoxamine." [] synonym: "rotoxamine maleate" RELATED [ChEBI:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "levocarbinoxamine maleate" RELATED [ChEBI:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-ZSJYYTRTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00748 "DrugBank" xref: ChEMBL:1205499 "ChEMBL COMPOUND" xref: Beilstein:5699026 "Beilstein Registry Number" is_a: CHEBI:31353 relationship: has_part CHEBI:59329 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59812 name: domperidone maleate def: "The maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions." [] synonym: "6-chloro-2-oxo-3-{1-[3-(2-oxo-2,3-dihydro-1H-3,1-benzimidazol-3-ium-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-benzimidazol-1-ium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one (2Z)-but-2-enedioate" RELATED [IUPAC:] synonym: "5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one maleate" RELATED [ChemIDplus:] synonym: "C26H28ClN5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=OAUUYDZHCOULIO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07868 "KEGG DRUG" xref: ChemIDplus:83898-65-1 "CAS Registry Number" xref: KEGG DRUG:99497-03-7 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:30780 relationship: has_part CHEBI:31515 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 [Term] id: CHEBI:4785 name: enalapril maleate def: "The maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients." [] synonym: "enalapril hydrogen maleate" RELATED [ChEBI:] synonym: "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate (1:1)" RELATED [ChemIDplus:] synonym: "N-{N-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl}-L-proline hydrogen maleate" RELATED [ChEBI:] synonym: "N-((S)-1-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate (1:1)" RELATED [ChemIDplus:] synonym: "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H32N2O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYFJQPXVCSSHAI-QFPUQLAESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774610 "ChEMBL COMPOUND" xref: Beilstein:3645274 "Beilstein Registry Number" xref: KEGG DRUG:D00621 "KEGG DRUG" xref: ChemIDplus:76095-16-4 "CAS Registry Number" xref: DrugBank:DB00584 "DrugBank" xref: KEGG DRUG:76095-16-4 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:4784 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50266 [Term] id: CHEBI:31554 name: ergometrine maleate def: "The maleic acid salt of ergometrine, an ergot alkaloid that has a particularly powerful action on the uterus. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has also been used in the diagnosis of oesophageal spasm, and in a provocation test for the diagnosis of Prinzmetal's angina." [] synonym: "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ergonovine, maleate (1:1)" RELATED [ChemIDplus:] synonym: "9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8beta-carboxamide maleate (1:1)" RELATED [ChemIDplus:] synonym: "ergometrin acid maleate" RELATED [ChemIDplus:] synonym: "ergometrine maleate (1:1)" RELATED [ChemIDplus:] synonym: "ergonovine hydrogen maleate" RELATED [ChemIDplus:] synonym: "ergometrine hydrogen maleate" RELATED [ChemIDplus:] synonym: "ergonovine maleate" RELATED [KEGG DRUG:] synonym: "C23H27N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YREISLCRUMOYAY-IIPCNOPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:129-51-1 "CAS Registry Number" xref: DrugBank:DB01253 "DrugBank" xref: ChEMBL:784975 "ChEMBL COMPOUND" xref: ChemIDplus:129-51-1 "CAS Registry Number" xref: KEGG DRUG:D01163 "KEGG DRUG" xref: Beilstein:3855736 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:4822 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:33295 [Term] id: CHEBI:365445 name: O-(cyclohexanecarbonyl)lysergol maleate def: "The hydrogenmaleate salt of O-(cyclohexanecarbonyl)lysergol." [] synonym: "Cyclohexanecarboxylic acid (6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-ylmethyl ester; compound with (Z)-but-2-enedioic acid" RELATED [ChEMBL:] synonym: "hydrogen (2Z)-but-2-enedioate (6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate (1:1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32N2O6" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PITGWFXAOQMFES-PGZVNSLNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:10052973 "PubMed citation" xref: Beilstein:8302967 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:60527 [Term] id: CHEBI:9600 name: (S)-timolol maleate def: "The maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid." [] synonym: "(-)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate" RELATED [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "timolol maleate" RELATED [ChemIDplus:] synonym: "Timoptic" RELATED BRAND_NAME [DrugBank:] synonym: "timolol hydrogen maleate" RELATED [ChemIDplus:] synonym: "(S)-timolol hydrogen maleate" RELATED [ChemIDplus:] synonym: "Blocadren" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C17H28N4O7S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLRMANUAADYWEA-NWASOUNVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6049992 "Reaxys Registry Number" xref: ChEMBL:774821 "ChEMBL COMPOUND" xref: ChemIDplus:26921-17-5 "CAS Registry Number" xref: KEGG DRUG:26921-17-5 "CAS Registry Number" xref: DrugBank:DB00373 "DrugBank" xref: KEGG DRUG:D00603 "KEGG DRUG" is_a: CHEBI:50221 relationship: has_part CHEBI:9599 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:39456 [Term] id: CHEBI:64053 name: 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline dimaleate def: "A maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration." [] synonym: "CGS 12066B dimaleate" RELATED [ChEBI:] synonym: "CGS 12066B" RELATED [ChemIDplus:] synonym: "4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25F3N4O8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HTEVMLYDEWVIQE-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:109028-10-6 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_role CHEBI:35941 relationship: has_part CHEBI:64055 relationship: has_role CHEBI:50266 [Term] id: CHEBI:64134 name: 2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino\}tetralin-7-ol maleate def: "A maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor." [] synonym: "7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol maleate" RELATED [ChEBI:] synonym: "7-hydroxy-N-[(2E)-3-iodoprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium (2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "2-{[(2E)-3-iodoallyl](propyl)amino}tetralin-7-ol maleate" RELATED [ChEBI:] synonym: "7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-PIPAT maleate" RELATED [ChEBI:] synonym: "C20H26INO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CCCN(C\\C=C\\I)C1CCc2ccc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22INO.C4H4O4/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15;5-3(6)1-2-4(7)8/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-3+;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=IQRDHLSQXOATHD-HBRCEPSSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50221 relationship: has_role CHEBI:51065 relationship: has_part CHEBI:64138 [Term] id: CHEBI:64144 name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine maleate def: "A maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine." [] synonym: "BTCP maleate" RELATED [ChEBI:] synonym: "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium (2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "C23H29NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NS.C4H4O4/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=AMTYJSWZECGJOO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50221 relationship: has_role CHEBI:51039 relationship: has_part CHEBI:64146 [Term] id: CHEBI:64162 name: N-methylquipazine dimaleate def: "A maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites." [] synonym: "N-methylquipazine maleate" RELATED [ChEBI:] synonym: "2-(4-methylpiperazin-1-yl)quinoline maleate" RELATED [ChEBI:] synonym: "2-(4-methylpiperazin-1-yl)quinoline di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-methylpiperazin-1-yl)quinoline dimaleate" RELATED [ChEBI:] synonym: "C22H25N3O8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3.2C4H4O4/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14;2*5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HNSITEGFVDCKMF-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:934632 "ChEMBL COMPOUND" xref: Reaxys:7614127 "Reaxys Registry Number" is_a: CHEBI:50221 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35941 relationship: has_part CHEBI:64164 [Term] id: CHEBI:64194 name: paroxetine maleate def: "A maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo." [] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium (2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-4-(4-Fluorophenyl)-3-(1,3-benzdioxolyl-(3))-oxymethyl piperidine maleate" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine maleate" RELATED [ChEBI:] synonym: "trans-(-)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine maleate" RELATED [ChemIDplus:] synonym: "C23H24FNO7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20FNO3.C4H4O4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;5-3(6)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIUZSKXSWGSRU-QXGDPHCHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14623212 "Reaxys Registry Number" xref: Patent:US6440459 "Patent" xref: ChemIDplus:64006-44-6 "CAS Registry Number" xref: ChEMBL:973374 "ChEMBL COMPOUND" xref: Patent:US5874447 "Patent" xref: Patent:EP269303 "Patent" xref: Patent:EP1078925 "Patent" xref: Patent:US4745122 "Patent" xref: DrugBank:DB00715 "DrugBank" is_a: CHEBI:50221 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:50908 relationship: has_role CHEBI:50183 relationship: has_part CHEBI:64197 [Term] id: CHEBI:64202 name: methiothepin maleate def: "A maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively)." [] synonym: "1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate" RELATED [ChemIDplus:] synonym: "1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate" RELATED [ChEBI:] synonym: "1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate" RELATED [ChEBI:] synonym: "1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate" RELATED [IUPAC:] synonym: "Metitepine maleate" RELATED [ChemIDplus:] synonym: "1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate" RELATED [ChemIDplus:] synonym: "1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate" RELATED [ChEBI:] synonym: "1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate" RELATED [ChEBI:] synonym: "C24H28N2O4S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=IWDBEHWZGDSFHR-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2142373 "PubMed citation" xref: Reaxys:4119981 "Reaxys Registry Number" xref: CiteXplore:18480175 "PubMed citation" xref: ChemIDplus:19728-88-2 "CAS Registry Number" xref: CiteXplore:6448038 "PubMed citation" xref: CiteXplore:2138403 "PubMed citation" xref: ChEMBL:882802 "ChEMBL COMPOUND" xref: CiteXplore:554040 "PubMed citation" is_a: CHEBI:50221 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 relationship: has_part CHEBI:64204 [Term] id: CHEBI:50214 name: pizotifen maleate def: "A maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid." [] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidinium hydrogen maleate" RELATED [ChEBI:] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine maleate" RELATED [ChEBI:] synonym: "pizotifen hydrogen maleate" RELATED [ChEBI:] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine (2Z)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidinium (2Z)-3-carboxybut-2-enoate" RELATED [IUPAC:] synonym: "C23H25NO4S" RELATED FORMULA [ChEBI:] synonym: "C19H21NS.C4H4O4" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GGYSHFFKUHGBIK-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5720406 "Beilstein Registry Number" xref: CiteXplore:3394590 "PubMed citation" xref: Reaxys:5720406 "Reaxys Registry Number" xref: CiteXplore:6420809 "PubMed citation" xref: ChEMBL:850003 "ChEMBL COMPOUND" xref: ChemIDplus:24359-22-6 "CAS Registry Number" xref: CiteXplore:6431474 "PubMed citation" relationship: has_part CHEBI:50318 is_a: CHEBI:50221 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 [Term] id: CHEBI:50394 name: organic potassium salt synonym: "organic potassium salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:32301 name: warfarin potassium def: "An organic potassium salt that has formula C19H15KO4." [] synonym: "potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15KO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.K" RELATED FORMULA [ChEBI:] synonym: "[K+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSHYKIAQCMIPTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4222859 "Beilstein Registry Number" xref: KEGG DRUG:2610-86-8 "CAS Registry Number" xref: KEGG DRUG:D01280 "KEGG DRUG" xref: ChEMBL:774723 "ChEMBL COMPOUND" is_a: CHEBI:50394 relationship: has_part CHEBI:50393 [Term] id: CHEBI:51342 name: ampicillin potassium def: "An organic potassium salt that has formula C16H18KN3O4S." [] synonym: "potassium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18KN3O4S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWUWRSHQQLUTRD-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23277-71-6 "CAS Registry Number" xref: Beilstein:6039988 "Beilstein Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:50658 [Term] id: CHEBI:51700 name: apalcillin potassium def: "An organic potassium salt that has formula C25H22KN5O6S." [] synonym: "potassium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22KN5O6S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S.K/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGARAMCIQLSIP-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:] xref: Patent:ZA7205865 "Patent" xref: Patent:US3864329 "Patent" is_a: CHEBI:50394 relationship: has_part CHEBI:51699 [Term] id: CHEBI:7963 name: benzylpenicillin potassium alt_id: CHEBI:326400 def: "Potassium salt of benzylpenicillin." [] synonym: "benzylpenicilline potassique" RELATED [ChemIDplus:] synonym: "benzylpenicillin potassium salt" RELATED [ChemIDplus:] synonym: "Potassium benzylpenicillin" RELATED [ChemIDplus:] synonym: "Potassium penicillin G" RELATED [ChemIDplus:] synonym: "potassium salt of benzylpenicillin" RELATED [ChemIDplus:] synonym: "potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin G K" RELATED [ChemIDplus:] synonym: "penicillin G potassium" RELATED [ChemIDplus:] synonym: "Potassium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "C16H17KN2O4S" RELATED FORMULA [ChEBI:] synonym: "C16H17N2O4S.K" RELATED FORMULA [KEGG DRUG:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNDLOXRXUOGIU-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:113-98-4 "CAS Registry Number" xref: CiteXplore:6176550 "PubMed citation" xref: ChemIDplus:113-98-4 "CAS Registry Number" xref: DrugBank:DB01053 "DrugBank" xref: KEGG DRUG:D01053 "KEGG DRUG" xref: CiteXplore:1155304 "PubMed citation" xref: Beilstein:3832841 "Beilstein Registry Number" xref: ChEMBL:11063627 "PubMed citation" is_a: CHEBI:50394 relationship: has_part CHEBI:51354 [Term] id: CHEBI:34789 name: hetacillin potassium def: "An organic potassium salt that has formula C19H22N3O4S.K." [] synonym: "potassium (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] synonym: "C19H22N3O4S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H22KN3O4S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRSPJBLLJXVPDD-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5403821 "Beilstein Registry Number" xref: KEGG DRUG:D02203 "KEGG DRUG" xref: KEGG COMPOUND:5321-32-4 "CAS Registry Number" xref: ChEMBL:775072 "ChEMBL COMPOUND" xref: DrugBank:DB00739 "DrugBank" xref: KEGG COMPOUND:C13980 "KEGG COMPOUND" is_a: CHEBI:50394 relationship: has_part CHEBI:52059 [Term] id: CHEBI:52072 name: ethyl eosin def: "An organic potassium salt that has formula C22H11Br4KO5." [] synonym: "Potassium ethyl o-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" RELATED [ChemIDplus:] synonym: "potassium 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Br4KO5" RELATED FORMULA [ChEBI:] synonym: "[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H12Br4O5.K/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKZQEOHHLOYJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6359-05-3 "CAS Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52844 [Term] id: CHEBI:52081 name: fura-2 dye def: "An organic potassium salt that has formula C28H22K5N3O14." [] synonym: "fura-2, pentapotassium salt" RELATED [ChEBI:] synonym: "pentapotassium 2-(6-[bis(carboxylatomethyl)amino]-5-{[2-({2-[bis(carboxylatomethyl)amino]phenyl}oxy)ethyl]oxy}-1-benzofuran-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, pentapotassium salt" RELATED [ChEBI:] synonym: "C28H22K5N3O14" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBFFCSCYSYOAN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:46812 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52860 [Term] id: CHEBI:52121 name: magnesium green def: "An organic potassium salt that has formula C33H17Cl2K5N2O13." [] synonym: "Magnesium green pentapotassium salt" RELATED [ChEBI:] synonym: "pentapotassium 2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H17Cl2K5N2O13" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NGCVJRFIBJVSFI-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: ChemIDplus:170516-41-3 "CAS Registry Number" is_a: CHEBI:50394 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52175 name: NIR-1 dye def: "An organic potassium salt that has formula C38H40K2N2O11S3." [] synonym: "Near infrared cromophore 1" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared 1" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR1" RELATED [ChEBI:] synonym: "C38H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZSYJVXGONVNKA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52873 [Term] id: CHEBI:52176 name: NIR-2 dye def: "An organic potassium salt that has formula C36H38K2N2O11S3." [] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared cromophore 2" RELATED [ChEBI:] synonym: "NIR2" RELATED [ChEBI:] synonym: "Near infrared 2" RELATED [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H38K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUQMGYLQQPSCNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52874 [Term] id: CHEBI:52177 name: NIR-3 dye def: "An organic potassium salt that has formula C36H42K2N2O11S3." [] synonym: "Near infrared 3" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR3" RELATED [ChEBI:] synonym: "Near infrared cromophore 3" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H42K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XULWNLNVIZGOMP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52875 [Term] id: CHEBI:52179 name: NIR-4 dye def: "An organic potassium salt that has formula C34H40K2N2O11S3." [] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR4" RELATED [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared 4" RELATED [ChEBI:] synonym: "Near infrared cromophore 4" RELATED [ChEBI:] synonym: "C34H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPGIGKMACFTHAH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52876 [Term] id: CHEBI:52261 name: rose bengal def: "An organic potassium salt that has formula C20H2Cl4I4K2O5." [] synonym: "Bengal rose" RELATED [ChemIDplus:] synonym: "Rose bengale" RELATED [ChemIDplus:] synonym: "Red No. 105" RELATED [ChemIDplus:] synonym: "dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H2Cl4I4K2O5" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZJPTIGZZTZIDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11121-48-5 "CAS Registry Number" xref: Beilstein:4121962 "Beilstein Registry Number" xref: ChEMBL:692310 "ChEMBL COMPOUND" is_a: CHEBI:37929 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 relationship: has_part CHEBI:52904 [Term] id: CHEBI:52263 name: SNIR1 dye def: "An organic potassium salt that has formula C34H35IKN3O7S2." [] synonym: "SNIR1" RELATED [ChEBI:] synonym: "potassium 3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H35IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLULHJSYUDKHDI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52905 [Term] id: CHEBI:52264 name: SNIR2 dye def: "An organic potassium salt that has formula C36H37IKN3O7S2." [] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR2" RELATED [ChEBI:] synonym: "potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKNBXWHQZPZFHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52906 [Term] id: CHEBI:52265 name: SNIR3 dye def: "An organic potassium salt that has formula C34H34IK2N3O10S3." [] synonym: "SNIR3" RELATED [ChEBI:] synonym: "dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H34IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWHXWVBQUHZGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50394 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52266 name: SNIR4 dye def: "An organic potassium salt that has formula C36H36IK2N3O10S3." [] synonym: "dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR4" RELATED [ChEBI:] synonym: "C36H36IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZMDGHYNUMZBHU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52907 [Term] id: CHEBI:7967 name: phenoxymethylpenicillin potassium def: "An organic potassium salt that has formula C16H17N2O5S.K." [] synonym: "potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxymethylpenicillin potassium" EXACT [KEGG DRUG:] synonym: "Penicillin V potassium" RELATED [KEGG DRUG:] synonym: "Penicillin vk" RELATED [ChemIDplus:] synonym: "C16H17N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "C16H17KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCTVWSOKIJULET-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3899450 "Beilstein Registry Number" xref: KEGG DRUG:D00497 "KEGG DRUG" xref: KEGG DRUG:132-98-9 "CAS Registry Number" xref: ChemIDplus:132-98-9 "CAS Registry Number" xref: DrugBank:DB00417 "DrugBank" xref: ChEMBL:774803 "ChEMBL COMPOUND" is_a: CHEBI:50394 relationship: has_part CHEBI:51355 [Term] id: CHEBI:31987 name: phenethicillin potassium def: "An organic potassium salt that has formula C17H19N2O5S.K." [] synonym: "Pheneticillin potassium" RELATED [KEGG DRUG:] synonym: "A-Phenoxyethylpenicillinic acid potassium salt" RELATED [ChemIDplus:] synonym: "6-(A-Phenoxypropionamido)penicillanic acid potassium salt" RELATED [ChemIDplus:] synonym: "potassium 6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "C17H19KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORMNNUPLFAPCFD-DVLYDCSHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405596 "Beilstein Registry Number" xref: KEGG DRUG:D01178 "KEGG DRUG" xref: KEGG DRUG:132-93-4 "CAS Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:52428 [Term] id: CHEBI:32062 name: propicillin potassium def: "An organic potassium salt that has formula C18H21N2O5S.K." [] synonym: "Propicillin potassium" EXACT [KEGG COMPOUND:] synonym: "potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Brocillin" RELATED [KEGG COMPOUND:] synonym: "C18H21N2O5S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H21KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBKMFLWMIGVOJ-CFXUUZMDSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13110 "KEGG COMPOUND" xref: KEGG COMPOUND:1245-44-9 "CAS Registry Number" xref: Beilstein:5403812 "Beilstein Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:52435 [Term] id: CHEBI:52695 name: calcium green 1 def: "A xanthene dye-based amide comjugate." [] synonym: "hexapotassium [{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H27Cl2K6N3O16" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKVJCBQCWSOLQ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Beilstein:8536097 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52958 [Term] id: CHEBI:24997 name: lactate salt is_a: CHEBI:24868 [Term] id: CHEBI:34850 name: milrinone lactate def: "A lactate salt that has formula C15H15N3O4." [] synonym: "Milrinone lactate" EXACT [KEGG COMPOUND:] synonym: "Primacor" RELATED BRAND_NAME [DrugBank:] synonym: "C15H15N3O4" RELATED FORMULA [ChEBI:] synonym: "C12H9N3O.C3H6O3" RELATED FORMULA [ChEBI:] synonym: "[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWUPWEAFIOQCGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13595 "KEGG COMPOUND" xref: KEGG DRUG:D02085 "KEGG DRUG" xref: ChemIDplus:100286-97-3 "CAS Registry Number" xref: DrugBank:DB00235 "DrugBank" xref: ChEMBL:774928 "ChEMBL COMPOUND" is_a: CHEBI:24997 [Term] id: CHEBI:50562 name: tartrate def: "A salt of the organic compound tartaric acid." [] synonym: "tartrates" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:50386 name: cysteamine bitartrate def: "A tartrate that has formula C4H6O6.C2H7NS." [] synonym: "2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mercaptoethylamine bitartrate" RELATED [ChemIDplus:] synonym: "Cystagon" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mercamine bitartrate" RELATED [ChemIDplus:] synonym: "C4H6O6.C2H7NS" RELATED FORMULA [ChemIDplus:] synonym: "C6H13NO6S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKJTUFFDRENDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5166290 "Beilstein Registry Number" xref: ChemIDplus:27761-19-9 "CAS Registry Number" is_a: CHEBI:29256 relationship: has_part CHEBI:15193 is_a: CHEBI:50562 [Term] id: CHEBI:6795 name: metaraminol bitartrate def: "A tartrate that has formula C9H13NO2.C4H6O6." [] synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol dihydrogen (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VENXSELNXQXCNT-IJYXXVHRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:33402-03-8 "CAS Registry Number" xref: DrugBank:DB00610 "DrugBank" xref: ChEMBL:774979 "ChEMBL COMPOUND" xref: ChemIDplus:33402-03-8 "CAS Registry Number" xref: KEGG DRUG:D01019 "KEGG DRUG" is_a: CHEBI:50562 [Term] id: CHEBI:51157 name: brimonidine tartrate def: "A tartrate that has formula C15H16BrN5O6." [] synonym: "Brominide tartrate" RELATED [ChemIDplus:] synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)" RELATED [ChemIDplus:] synonym: "Alphagan P" RELATED BRAND_NAME [ChemIDplus:] synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16BrN5O6" RELATED FORMULA [ChEBI:] synonym: "C11H10BrN5.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZHBYNSSDLTCRG-WUUYCOTASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79570-19-7 "CAS Registry Number" xref: KEGG DRUG:D02076 "KEGG DRUG" xref: DrugBank:DB00484 "DrugBank" xref: Beilstein:8885103 "Beilstein Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:3175 [Term] id: CHEBI:5780 name: hydrocodone bitartrate def: "A tartrate that has formula (C18H21NO3)2.(C4H6O6)2.5H2O." [] synonym: "Dihydrocodeinone bitartrate 2.5 hydrate" RELATED [ChemIDplus:] synonym: "Hydrocodone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)" RELATED [ChemIDplus:] synonym: "Dihydrocodeinone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one (2R,3R)-2,3-dihydroxybutanedioic acid pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(C18H21NO3)2.(C4H6O6)2.5H2O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMBRWJAVUIITGV-LNNMZZBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3889102 "Beilstein Registry Number" xref: DrugBank:DB00956 "DrugBank" xref: KEGG DRUG:D03725 "KEGG DRUG" xref: ChemIDplus:34195-34-1 "CAS Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:5779 [Term] id: CHEBI:32245 name: tolterodine tartrate def: "A tartrate that has formula C22H31NO.C4H6O6." [] synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)" RELATED [ChemIDplus:] synonym: "(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "C22H31NO.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C26H37NO7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVWTZIIVXMNVTB-QKSQPQDESA-P" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01036 "DrugBank" xref: KEGG DRUG:D01148 "KEGG DRUG" xref: ChemIDplus:124937-52-6 "CAS Registry Number" xref: Beilstein:8601255 "Beilstein Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:9622 [Term] id: CHEBI:32296 name: vinorelbine L-tartrate def: "The L-(+)-tartrate salt of vinorelbine." [] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinorelbine Tartrate" RELATED [DrugBank:] synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:] synonym: "Nor-5'-anhydrovinblastine ditartrate" RELATED [ChemIDplus:] synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:] synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:] synonym: "3',4'-Didehydro-4'-deoxy-8'-norvincaleukoblastine L-(+)-tartrate (1:2)" RELATED [ChemIDplus:] synonym: "C45H54N4O8.2C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-IJDPFCGHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16085133 "PubMed citation" xref: KEGG DRUG:125317-39-7 "CAS Registry Number" xref: Reaxys:7756070 "Reaxys Registry Number" xref: CiteXplore:15490973 "PubMed citation" xref: Patent:CN1696135 "Patent" xref: KEGG DRUG:D01935 "KEGG DRUG" xref: Patent:CN1839800 "Patent" xref: CiteXplore:16555547 "PubMed citation" xref: CiteXplore:21596128 "PubMed citation" xref: CiteXplore:17706383 "PubMed citation" xref: CiteXplore:18450394 "PubMed citation" xref: DrugBank:DB00361 "DrugBank" xref: ChemIDplus:125317-39-7 "CAS Registry Number" xref: Patent:CN101037446 "Patent" is_a: CHEBI:50562 relationship: has_part CHEBI:480999 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53750 name: vinorelbine D-tartrate def: "The D-(-)-tartrate salt of vinorelbine." [] synonym: "Vinorelbine Tartrate" RELATED [DrugBank:] synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:] synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:] synonym: "C53H66N4O20" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m000/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-HGBQGYOLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9183997 "Beilstein Registry Number" xref: DrugBank:DB00361 "DrugBank" is_a: CHEBI:50562 relationship: has_part CHEBI:480999 relationship: has_role CHEBI:35610 [Term] id: CHEBI:10126 name: zolpidem tartrate def: "The hemitartrate salt of zolpidem." [] synonym: "N,N,6-Trimethyl-2-p-tolylimidazo(1,2-a)pyridine-3-acetamide L-(+)-tartrate (2:1)" RELATED [ChemIDplus:] synonym: "Zolpidem hemitartrate" RELATED [ChemIDplus:] synonym: "bis{N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide} (2R,3R)-2,3-dihydroxysuccinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Zolpidem L-(+)-hemitartrate" RELATED [ChemIDplus:] synonym: "2C19H21N3O.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C42H48N6O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXRDAMSNTXUHFX-CEAXSRTFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99294-93-6 "CAS Registry Number" xref: KEGG DRUG:99294-93-6 "CAS Registry Number" xref: Beilstein:10317975 "Beilstein Registry Number" xref: KEGG DRUG:D00706 "KEGG DRUG" xref: DrugBank:DB00425 "DrugBank" is_a: CHEBI:50562 relationship: has_part CHEBI:10125 [Term] id: CHEBI:55326 name: pentolinium tartrate def: "The bitartrate salt of pentolinium." [] synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentolinium bitartrate" RELATED [ChemIDplus:] synonym: "Tartrato de pentolonio" RELATED [ChemIDplus:] synonym: "Tensilest" RELATED [ChemIDplus:] synonym: "Pentolinium ditartrate" RELATED [ChemIDplus:] synonym: "Pentolonii tartras" RELATED [ChemIDplus:] synonym: "pentolineum tartrate" RELATED [ChEBI:] synonym: "Pendine" RELATED [ChemIDplus:] synonym: "Pentalinium tartrate" RELATED [ChemIDplus:] synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" RELATED [ChemIDplus:] synonym: "Pentapyrrolidium bitartrate" RELATED [ChemIDplus:] synonym: "Pentolonium tartrate" RELATED [ChemIDplus:] synonym: "Recuryl" RELATED [ChemIDplus:] synonym: "Tartrate de pentolonium" RELATED [ChemIDplus:] synonym: "C23H42N2O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMKTIKKPMTUQH-WBPXWQEISA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01090 "DrugBank" xref: Beilstein:5216205 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:842171 "ChEMBL COMPOUND" xref: ChemIDplus:52-62-0 "CAS Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:347401 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3243 name: butorphanol D-tartrate alt_id: CHEBI:176963 def: "The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain." [] synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol D-(-)-tartrate" RELATED [ChemIDplus:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate" RELATED [ChemIDplus:] synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate" RELATED [ChEBI:] synonym: "butorphanol (S,S)-tartrate" RELATED [ChEBI:] synonym: "butorphanol D-tartrate" EXACT [ChEBI:] synonym: "butorphanol (-)-tartrate" RELATED [ChEBI:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35NO8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMTYREVWZXJPLF-AFHUBHILSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:58786-99-5 "CAS Registry Number" xref: KEGG DRUG:D00837 "KEGG DRUG" xref: ChemIDplus:58786-99-5 "CAS Registry Number" xref: Beilstein:5234837 "Beilstein Registry Number" xref: DrugBank:DB00611 "DrugBank" is_a: CHEBI:25418 relationship: has_part CHEBI:3242 relationship: has_role CHEBI:59282 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 is_a: CHEBI:50562 [Term] id: CHEBI:59757 name: dihydroergotamine tartrate def: "The L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension." [] synonym: "Bis[(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman] (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine tartrate" RELATED [ChemIDplus:] synonym: "dihydroergotamine L-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine L-tartrate" RELATED [ChEBI:] synonym: "bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate" RELATED [ChemIDplus:] synonym: "C70H80N10O16" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYYQJUDESMECLY-QCMZQTNXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:5989-77-5 "CAS Registry Number" xref: ChemIDplus:5989-77-5 "CAS Registry Number" xref: Beilstein:10757774 "Beilstein Registry Number" xref: KEGG DRUG:D07838 "KEGG DRUG" is_a: CHEBI:50562 relationship: has_part CHEBI:4562 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50514 [Term] id: CHEBI:64358 name: rivastigmine tartrate def: "A tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor." [] synonym: "3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "rivastigmine hydrogen tartrate" RELATED [DrugBank:] synonym: "SDZ-ENA 713" RELATED [ChemIDplus:] synonym: "Exelon" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate" RELATED [IUPAC:] synonym: "C18H28N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHQHAUAXRMMOT-MBANBULQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02558 "KEGG DRUG" xref: Patent:EP1980552 "Patent" xref: Patent:US2008306280 "Patent" xref: KEGG DRUG:129101-54-8 "CAS Registry Number" xref: Patent:EP2233465 "Patent" xref: CiteXplore:15119476 "PubMed citation" xref: Patent:US2008255383 "Patent" xref: ChEMBL:775043 "ChEMBL COMPOUND" xref: DrugBank:DB00989 "DrugBank" xref: ChemIDplus:129101-54-8 "CAS Registry Number" xref: Reaxys:9305032 "Reaxys Registry Number" xref: CiteXplore:21880452 "PubMed citation" xref: CiteXplore:17612707 "PubMed citation" xref: CiteXplore:17122027 "PubMed citation" is_a: CHEBI:50562 relationship: has_role CHEBI:38323 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:63726 relationship: has_part CHEBI:64363 [Term] id: CHEBI:50744 name: citrate salt def: "A salt of citric acid." [] synonym: "citrate salts" RELATED [ChEBI:] synonym: "citrates" RELATED [ChEBI:] synonym: "citrate" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:9397 name: tamoxifen citrate def: "A citrate salt that has formula C26H29NO.C6H8O7." [] synonym: "Nolvadex" RELATED BRAND_NAME [DrugBank:] synonym: "Tamoxene" RELATED BRAND_NAME [ChEBI:] synonym: "(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)" RELATED [ChemIDplus:] synonym: "Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)" RELATED [ChemIDplus:] synonym: "Tamoxin" RELATED BRAND_NAME [ChEBI:] synonym: "trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate" RELATED [ChemIDplus:] synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tamox" RELATED BRAND_NAME [ChEBI:] synonym: "Kessar" RELATED BRAND_NAME [DrugBank:] synonym: "Tamoxan" RELATED BRAND_NAME [ChEBI:] synonym: "C26H29NO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQZYTYWMLGAPFJ-OQKDUQJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5723042 "Beilstein Registry Number" xref: ChemIDplus:54965-24-1 "CAS Registry Number" xref: DrugBank:DB00675 "DrugBank" xref: KEGG DRUG:D00966 "KEGG DRUG" xref: ChEMBL:147340 "ChEMBL COMPOUND" is_a: CHEBI:50744 relationship: has_part CHEBI:41774 [Term] id: CHEBI:50190 name: deptropine citrate def: "A citrate salt that is the dihydrogen citrate salt of deptropamine." [] synonym: "deptropine dihydrogen citrate" RELATED [ChemIDplus:] synonym: "Deptrin" RELATED [ChemIDplus:] synonym: "Brontina" RELATED [ChemIDplus:] synonym: "Dibenzheptropine citrate" RELATED [ChemIDplus:] synonym: "(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deptropine FNA" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C29H35NO8" RELATED FORMULA [ChEBI:] synonym: "C23H27NO.C6H8O7" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,20+;" RELATED InChI [ChEBI:] synonym: "InChIKey=CHQGYMXXKZPWOI-BWSPSPBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4106261 "Beilstein Registry Number" xref: KEGG DRUG:D07790 "KEGG DRUG" xref: Reaxys:4106261 "Reaxys Registry Number" xref: ChemIDplus:2169-75-7 "CAS Registry Number" is_a: CHEBI:50744 relationship: has_part CHEBI:50189 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50370 [Term] id: CHEBI:3753 name: clomiphene citrate def: "A citrate salt that has formula C26H28ClNO.C6H8O7." [] synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Clomiphene dihydrogen citrate" RELATED [ChemIDplus:] synonym: "Clomifene citrate" RELATED [KEGG DRUG:] synonym: "C26H28ClNO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "C32H36ClNO8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTMYKVIJXPNBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00882 "DrugBank" xref: Beilstein:5223439 "Beilstein Registry Number" xref: ChemIDplus:50-41-9 "CAS Registry Number" xref: KEGG DRUG:50-41-9 "CAS Registry Number" xref: KEGG DRUG:D00962 "KEGG DRUG" is_a: CHEBI:50744 relationship: has_role CHEBI:50751 relationship: has_part CHEBI:3752 [Term] id: CHEBI:53785 name: alverine citrate def: "The citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome." [] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethyl-3,3'-diphenyldipropylamine citrate" RELATED [ChemIDplus:] synonym: "C26H35NO7" RELATED FORMULA [ChEBI:] synonym: "C20H27N.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHCACJBKCOBTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21698811 "PubMed citation" xref: KEGG DRUG:D02877 "KEGG DRUG" xref: CiteXplore:20415841 "PubMed citation" xref: CiteXplore:19115153 "PubMed citation" xref: CiteXplore:20375645 "PubMed citation" xref: CiteXplore:20003095 "PubMed citation" xref: CiteXplore:12030962 "PubMed citation" xref: DrugBank:DB01616 "DrugBank" xref: ChEMBL:932478 "ChEMBL COMPOUND" xref: Reaxys:3851428 "Reaxys Registry Number" xref: CiteXplore:17934514 "PubMed citation" xref: Beilstein:3851428 "Beilstein Registry Number" xref: Patent:CN101838205 "Patent" xref: CiteXplore:19148544 "PubMed citation" xref: CiteXplore:15259090 "PubMed citation" xref: ChemIDplus:5560-59-8 "CAS Registry Number" xref: KEGG DRUG:5560-59-8 "CAS Registry Number" is_a: CHEBI:50744 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:53784 is_a: CHEBI:46850 relationship: has_part CHEBI:64320 [Term] id: CHEBI:58987 name: sildenafil citrate def: "The citrate salt of sildenafil." [] synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate" RELATED [ChemIDplus:] synonym: "C28H38N6O11S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEIYFTQMQPDXOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sildenafil_Citrate "Wikipedia" xref: KEGG DRUG:D02229 "KEGG DRUG" xref: Beilstein:9892846 "Beilstein Registry Number" xref: ChEMBL:664291 "ChEMBL COMPOUND" xref: KEGG DRUG:171599-83-0 "CAS Registry Number" xref: ChemIDplus:171599-83-0 "CAS Registry Number" xref: DrugBank:DB00203 "DrugBank" is_a: CHEBI:50744 relationship: has_part CHEBI:9139 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:35620 [Term] id: CHEBI:31602 name: fentanyl citrate alt_id: CHEBI:130072 def: "The citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia." [] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide citrate" RELATED [ChemIDplus:] synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide citrate" RELATED [ChEBI:] synonym: "fentanyl monocitrate" RELATED [ChEBI:] synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-phenethyl-4-piperidinyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:] synonym: "N-phenyl-N-[1-(2-phenylethyl)-4-piperidyl]propanamide citrate" RELATED [ChEBI:] synonym: "fentanyl dihydrogen citrate" RELATED [ChemIDplus:] synonym: "phentanyl citrate" RELATED [ChemIDplus:] synonym: "C28H36N2O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLVTNPOHDFFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00813 "DrugBank" xref: Reaxys:4121500 "Reaxys Registry Number" xref: KEGG DRUG:D01399 "KEGG DRUG" xref: KEGG DRUG:990-73-8 "CAS Registry Number" xref: ChemIDplus:990-73-8 "CAS Registry Number" xref: ChEMBL:11448232 "PubMed citation" xref: ChEMBL:6481762 "PubMed citation" is_a: CHEBI:50744 relationship: has_part CHEBI:119915 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 [Term] id: CHEBI:7790 name: orphenadrine citrate def: "A citrate salt which comprises equimolar amounts of orphenadrine and citric acid." [] synonym: "N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:] synonym: "Norflex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Banflex" RELATED BRAND_NAME [ChEBI:] synonym: "X-Otag" RELATED BRAND_NAME [ChEBI:] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "orphenadrine dihydrogen citrate" RELATED [ChemIDplus:] synonym: "(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:] synonym: "Flexon" RELATED BRAND_NAME [ChEBI:] synonym: "C24H31NO8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MMMNTDFSPSQXJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01173 "DrugBank" xref: Reaxys:4097848 "Reaxys Registry Number" xref: ChEMBL:774346 "ChEMBL COMPOUND" xref: KEGG DRUG:4682-36-4 "CAS Registry Number" xref: ChemIDplus:4682-36-4 "CAS Registry Number" xref: KEGG DRUG:D00774 "KEGG DRUG" is_a: CHEBI:50744 relationship: has_part CHEBI:7789 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48876 [Term] id: CHEBI:63037 name: triammonium citrate def: "A citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations." [] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ammonium salt (1:3)" RELATED [ChemIDplus:] synonym: "citric acid triammonium salt" RELATED [SUBMITTER:] synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt" RELATED [SUBMITTER:] synonym: "Ammonium citrate (3:1)" RELATED [ChemIDplus:] synonym: "ammonium citrate tribasic" RELATED [SUBMITTER:] synonym: "tri(azaniumyl) 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "triammonium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17N3O7" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YWYZEGXAUVWDED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3458-72-8 "CAS Registry Number" xref: CiteXplore:5044608 "PubMed citation" xref: Reaxys:3779194 "Reaxys Registry Number" is_a: CHEBI:47704 is_a: CHEBI:50744 relationship: has_role CHEBI:63047 relationship: has_role CHEBI:35225 [Term] id: CHEBI:63076 name: diammonium citrate def: "A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations." [] synonym: "Ammonium citrate, dibasic" RELATED [ChemIDplus:] synonym: "ammonium hydrogen citrate" RELATED [SUBMITTER:] synonym: "ammonium citrate dibasic" RELATED [ChEBI:] synonym: "Dibasic ammonium citrate" RELATED [ChemIDplus:] synonym: "Ammonium monohydrogencitrate" RELATED [ChemIDplus:] synonym: "Ammonium monohydrogen citrate" RELATED [ChemIDplus:] synonym: "Microstop" RELATED BRAND_NAME [ChemIDplus:] synonym: "citric acid diammonium salt" RELATED [SUBMITTER:] synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt" RELATED [ChemIDplus:] synonym: "diammonium 3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diammonium hydrogen citrate" RELATED [SUBMITTER:] synonym: "C6H14N2O7" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXVFQADLFFNVDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:4925760 "Beilstein Registry Number" xref: CiteXplore:2704685 "PubMed citation" xref: CiteXplore:679054 "PubMed citation" xref: ChemIDplus:3012-65-5 "CAS Registry Number" xref: Reaxys:13697855 "Reaxys Registry Number" xref: CiteXplore:20339515 "PubMed citation" xref: CiteXplore:1135135 "PubMed citation" xref: CiteXplore:17869536 "PubMed citation" is_a: CHEBI:47704 relationship: has_role CHEBI:35225 is_a: CHEBI:50744 [Term] id: CHEBI:50921 name: fumarate salt def: "An organic salt derived from fumaric acid." [] is_a: CHEBI:24868 [Term] id: CHEBI:8708 name: quetiapine fumarate def: "A fumarate salt that has formula (C21H25N3O2S)2.C4H4O4." [] synonym: "bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Seroquel" RELATED BRAND_NAME [DrugBank:] synonym: "2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "(C21H25N3O2S)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTHJULTYCAQOIJ-WXXKFALUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111974-72-2 "CAS Registry Number" xref: KEGG DRUG:D00458 "KEGG DRUG" xref: DrugBank:DB01224 "DrugBank" relationship: has_part CHEBI:8707 is_a: CHEBI:50921 [Term] id: CHEBI:3128 name: bisoprolol fumarate def: "A fumarate salt that has formula (C18H31NO4)2.C4H4O4." [] synonym: "bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate" RELATED [ChemIDplus:] synonym: "(C18H31NO4)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VMDFASMUILANOL-WXXKFALUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104344-23-2 "CAS Registry Number" xref: Beilstein:6049645 "Beilstein Registry Number" xref: DrugBank:DB00612 "DrugBank" xref: ChEMBL:996873 "ChEMBL COMPOUND" xref: KEGG DRUG:D00634 "KEGG DRUG" is_a: CHEBI:50921 relationship: has_part CHEBI:3127 [Term] id: CHEBI:53777 name: aliskiren fumarate def: "The hemifumarate salt of aliskiren." [] synonym: "bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aliskiren hemifumarate" RELATED [ChemIDplus:] synonym: "C64H110N6O16" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLRSDBSKUSSCGU-KRQUFFFQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:173334-58-2 "CAS Registry Number" xref: DrugBank:DB01258 "DrugBank" xref: ChemIDplus:173334-58-2 "CAS Registry Number" xref: Beilstein:8750478 "Beilstein Registry Number" xref: KEGG DRUG:D06412 "KEGG DRUG" is_a: CHEBI:50921 relationship: has_part CHEBI:601027 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3739 name: clemastine fumarate def: "The fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." [] synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)" RELATED [ChemIDplus:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate" RELATED [IUPAC:] synonym: "clemastine hydrogen fumarate" RELATED [ChemIDplus:] synonym: "C25H30ClNO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMGQWSIVQFOFOQ-YKVZVUFRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00666 "KEGG DRUG" xref: DrugBank:DB00283 "DrugBank" xref: Beilstein:6472482 "Beilstein Registry Number" xref: ChemIDplus:14976-57-9 "CAS Registry Number" xref: ChEMBL:774746 "ChEMBL COMPOUND" xref: KEGG DRUG:14976-57-9 "CAS Registry Number" is_a: CHEBI:50921 relationship: has_part CHEBI:3738 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:59683 [Term] id: CHEBI:59865 name: emedastine difumarate def: "The fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis." [] synonym: "emedastine fumarate" RELATED INN [ChEBI:] synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate" RELATED [ChemIDplus:] synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole bis[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:] synonym: "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:] synonym: "C25H34N4O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLKKPKZQYVAFR-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87233-62-3 "CAS Registry Number" xref: DrugBank:DB01084 "DrugBank" xref: KEGG DRUG:D02249 "KEGG DRUG" xref: Beilstein:6049907 "Beilstein Registry Number" is_a: CHEBI:50921 relationship: has_part CHEBI:4779 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:59683 [Term] id: CHEBI:63108 name: arformoterol fumarate def: "A fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol." [] synonym: "bis[(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:] synonym: "(R,R)-formoterol fumarate" RELATED [ChEBI:] synonym: "C42H52N4O12" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBRNDARFFFHCGE-QDSVTUBZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50921 relationship: has_part CHEBI:63107 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 relationship: is_enantiomer_of CHEBI:63109 [Term] id: CHEBI:31633 name: formoterol fumarate def: "A racemate consisting of equal amounts of arformoterol fumarate (the active enantiomer) and (S,S)-formoterol fumarate (the inactive enantiomer). It is used (particularly in its dihydrate form) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." [] synonym: "rac-bis[(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "rac-N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:] synonym: "formoterol hemifumarate" RELATED [ChEBI:] xref: KEGG DRUG:43229-80-7 "CAS Registry Number" xref: KEGG DRUG:D01373 "KEGG DRUG" xref: Reaxys:8463050 "Reaxys Registry Number" xref: CiteXplore:18655841 "PubMed citation" xref: CiteXplore:20477569 "PubMed citation" xref: ChemIDplus:43229-80-7 "CAS Registry Number" xref: DrugBank:DB00983 "DrugBank" is_a: CHEBI:60911 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 relationship: has_part CHEBI:63109 relationship: has_part CHEBI:63108 [Term] id: CHEBI:63109 name: (S,S)-formoterol fumarate def: "A fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol." [] synonym: "N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:] synonym: "bis[(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H52N4O12" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBRNDARFFFHCGE-PERKLWIXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50921 relationship: is_enantiomer_of CHEBI:63108 relationship: has_part CHEBI:63110 [Term] id: CHEBI:63718 name: tenofovir disoproxil fumarate def: "A fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection." [] synonym: "bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "tenofovir DF" RELATED [ChEBI:] synonym: "TDF" RELATED [ChEBI:] synonym: "Viread" RELATED [KEGG DRUG:] synonym: "9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine fumarate" RELATED [ChemIDplus:] synonym: "C23H34N5O14P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMJCVGFSROFHV-WZGZYPNHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12064015 "PubMed citation" xref: KEGG DRUG:D01982 "KEGG DRUG" xref: CiteXplore:15669881 "PubMed citation" xref: CiteXplore:22077579 "PubMed citation" xref: ChEMBL:517163 "ChEMBL COMPOUND" xref: Reaxys:9831556 "Reaxys Registry Number" xref: CiteXplore:18434949 "PubMed citation" xref: ChemIDplus:202138-50-9 "CAS Registry Number" xref: DrugBank:DB00300 "DrugBank" xref: Wikipedia:Tenofovir "Wikipedia" xref: CiteXplore:15482138 "PubMed citation" is_a: CHEBI:50921 relationship: has_part CHEBI:63717 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:51031 name: organic calcium salt synonym: "organic calcium salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:51030 name: nedocromil calcium def: "An organic calcium salt that has formula C19H15CaNO7." [] synonym: "calcium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "C19H15CaNO7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "[Ca++].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FGUNXXYEYHFDNX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00716 "DrugBank" xref: KEGG DRUG:D05130 "KEGG DRUG" xref: ChemIDplus:101626-68-0 "CAS Registry Number" is_a: CHEBI:51031 relationship: has_part CHEBI:51029 [Term] id: CHEBI:50686 name: atorvastatin calcium def: "An organic calcium salt that has formula (C33H34FN2O5)2.Ca." [] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipitor" RELATED BRAND_NAME [DrugBank:] synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" RELATED [ChemIDplus:] synonym: "Atorvastan" RELATED BRAND_NAME [DrugBank:] synonym: "Liprimar" RELATED BRAND_NAME [DrugBank:] synonym: "(C33H34FN2O5)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C66H68CaF2N4O10" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQCKMBLVYCEXJB-MNSAWQCASA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00887 "KEGG DRUG" xref: ChemIDplus:134523-03-8 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" xref: ChEMBL:507354 "ChEMBL COMPOUND" is_a: CHEBI:51031 relationship: has_part CHEBI:50690 [Term] id: CHEBI:2911 name: atorvastatin calcium trihydrate def: "A hydrate that has formula (C33H34FN2O5)2.3H2O.Ca." [] synonym: "Cardyl" RELATED BRAND_NAME [DrugBank:] synonym: "Sortis" RELATED BRAND_NAME [DrugBank:] synonym: "Torvast" RELATED BRAND_NAME [DrugBank:] synonym: "Totalip" RELATED BRAND_NAME [DrugBank:] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(C33H34FN2O5)2.3H2O.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C66H74CaF2N4O13" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZPNDRIDUBNMH-NIJVSVLQSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02258 "KEGG DRUG" xref: KEGG DRUG:344423-98-9 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:50686 [Term] id: CHEBI:51042 name: acamprosate calcium def: "An organic calcium salt that has formula (C5H10NO4S)2.Ca." [] synonym: "1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "Calcium 3-(acetylamino)propane-1-sulfonate" RELATED [ChemIDplus:] synonym: "calcium bis(3-acetamidopropane-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H10NO4S)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C10H20CaN2O8S2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUVGWDNTAWHSKI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:DE3019350 "Patent" xref: ChemIDplus:77337-73-6 "CAS Registry Number" xref: DrugBank:DB00659 "DrugBank" xref: Patent:US4355043 "Patent" xref: KEGG DRUG:D02780 "KEGG DRUG" is_a: CHEBI:51031 relationship: has_part CHEBI:51128 [Term] id: CHEBI:60579 name: calcium oxalate def: "The calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones)." [] synonym: "calcium oxalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2CaO4" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDMQSPYEZFLGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:563-72-4 "CAS Registry Number" xref: Reaxys:3915709 "Reaxys Registry Number" is_a: CHEBI:51031 relationship: has_part CHEBI:30623 [Term] id: CHEBI:51069 name: organic halide salt synonym: "organic halide salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:52165 name: organic perchlorate salt is_a: CHEBI:51069 [Term] id: CHEBI:51829 name: ATTO 635-2 def: "An organic perchlorate salt that has formula C28H35ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 635 free acid" RELATED [ChEBI:] synonym: "C28H35ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDFITUZQAFBTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52801 [Term] id: CHEBI:51830 name: ATTO 635-3 def: "A pyrrolidinone that has formula C32H38ClN3O8." [] synonym: "ATTO 635 NHS-ester" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38ClN3O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZOJKHWYZZHQDJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51831 name: ATTO 635-4 def: "A dicarboximide that has formula C34H41ClN4O7." [] synonym: "ATTO 635 maleimide" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H41ClN4O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYXUSAGGPTLMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51832 name: ATTO 635-7 def: "A thiabicycloalkane that has formula C43H61ClN6O7S." [] synonym: "9-(dimethylamino)-2,2,4,11,11-pentamethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 635 biotin derivative" RELATED [ChEBI:] synonym: "C43H61ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H60N6O3S.ClHO4/c1-28-26-42(2,3)49(36-25-34-30(23-32(28)36)22-29-17-18-31(48(6)7)24-33(29)43(34,4)5)21-13-16-39(51)45-20-12-8-11-19-44-38(50)15-10-9-14-37-40-35(27-53-37)46-41(52)47-40;2-1(3,4)5/h17-18,22-26,35,37,40H,8-16,19-21,27H2,1-7H3,(H3-,44,45,46,47,50,51,52);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VNVBFUFXPWMSGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51825 name: ATTO 610-2 def: "An organic perchlorate salt that has formula C25H31ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 610 free acid" RELATED [ChEBI:] synonym: "C25H31ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQQGEVQWLDVDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52800 [Term] id: CHEBI:51826 name: ATTO 610-3 def: "A pyrrolidinone that has formula C29H34ClN3O8." [] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 610 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 610 NHS-ester" RELATED [ChEBI:] synonym: "C29H34ClN3O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTARFUQRQOKXLA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51827 name: ATTO 610-4 def: "A dicarboximide that has formula C31H37ClN4O7." [] synonym: "ATTO 610 maleimide" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37ClN4O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIZBDUMEZAIMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51828 name: ATTO 610-7 def: "A thiabicycloalkane that has formula C40H57ClN6O7S." [] synonym: "ATTO 610 biotin derivative" RELATED [ChEBI:] synonym: "9-(dimethylamino)-11,11-dimethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H57ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NASQJISZQAKPTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51820 name: ATTO 590 synonym: "ATTO 590 free acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 [Term] id: CHEBI:51821 name: ATTO 590 meta-isomer def: "A ATTO 590 that has formula C37H39ClN2O9." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 590 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWZJEXGKUHVUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 relationship: has_part CHEBI:52799 [Term] id: CHEBI:51823 name: ATTO 590 para-isomer def: "A ATTO 590 that has formula C36H37ClN2O9." [] synonym: "ATTO 590 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36N2O5.ClHO4/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30;2-1(3,4)5/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFILYKQXSGKIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 relationship: has_part CHEBI:52798 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51819 name: ATTO 565 synonym: "ATTO 565 free acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 relationship: has_role CHEBI:51217 is_a: CHEBI:38164 is_a: CHEBI:52165 [Term] id: CHEBI:51818 name: ATTO 565 para-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 565 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXZUOWWYKISPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 relationship: has_part CHEBI:52797 [Term] id: CHEBI:51816 name: ATTO 565 meta-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "ATTO 565 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPKCJVLZWQTZOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52796 [Term] id: CHEBI:51787 name: ATTO 465-2 def: "An aminoacridine that has formula C17H18ClN3O6." [] synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 free acid" RELATED [ChEBI:] synonym: "C17H18ClN3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=GNBRXTLWLALPKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51803 is_a: CHEBI:52165 relationship: has_part CHEBI:52792 [Term] id: CHEBI:51789 name: ATTO 465-3 def: "A pyrrolidinone that has formula C21H21ClN4O8." [] synonym: "ATTO 465 succinimidyl ester" RELATED [ChEBI:] synonym: "3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 NHS-ester" RELATED [ChEBI:] synonym: "C21H21ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPFRVHUKGXRWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51794 name: ATTO 465-4 def: "A dicarboximide that has formula C23H24ClN5O7." [] synonym: "ATTO 465 maleimide" RELATED [ChEBI:] synonym: "3,6-diamino-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H24ClN5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N5O3.ClHO4/c24-17-5-3-15-12-16-4-6-18(25)14-20(16)27(19(15)13-17)10-1-2-21(29)26-9-11-28-22(30)7-8-23(28)31;2-1(3,4)5/h3-8,12-14H,1-2,9-11H2,(H4,24,25,26,29);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OORWFOZQFZBUPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51800 name: ATTO 465-7 def: "A thiabicycloalkane that has formula C32H44ClN7O7S." [] synonym: "3,6-diamino-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 biotin derivative" RELATED [ChEBI:] synonym: "C32H44ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXUJJJQIZZVGTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51801 name: ATTO 495-2 def: "A monocarboxylic acid that has formula C21H26ClN3O6." [] synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 495 free acid" RELATED [ChEBI:] synonym: "C21H26ClN3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCYUESOHZRSRGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:51787 relationship: has_part CHEBI:52793 [Term] id: CHEBI:51806 name: ATTO 495-3 def: "A pyrrolidinone that has formula C25H29ClN4O8." [] synonym: "ATTO 495 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 495 NHS-ester" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H29ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H29N4O4.ClHO4/c1-26(2)19-9-7-17-14-18-8-10-20(27(3)4)16-22(18)28(21(17)15-19)13-5-6-25(32)33-29-23(30)11-12-24(29)31;2-1(3,4)5/h7-10,14-16H,5-6,11-13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNYOHCMTHAQIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51809 name: ATTO 495-4 def: "A dicarboximide that has formula C27H32ClN5O7." [] synonym: "ATTO 495 maleimide" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32ClN5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQSJFQKROSLEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51810 name: ATTO 495-7 def: "A thiabicycloalkane that has formula C36H52ClN7O7S." [] synonym: "ATTO 495 biotin derivative" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H51N7O3S.ClHO4/c1-41(2)27-16-14-25-21-26-15-17-28(42(3)4)23-31(26)43(30(25)22-27)20-10-13-34(45)38-19-9-5-8-18-37-33(44)12-7-6-11-32-35-29(24-47-32)39-36(46)40-35;2-1(3,4)5/h14-17,21-23,29,32,35H,5-13,18-20,24H2,1-4H3,(H3-,37,38,39,40,44,45,46);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=UTEWPWZMKOOWCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51812 name: ATTO 520-2 def: "An organic perchlorate salt that has formula C22H27ClN2O7." [] synonym: "ATTO 520 free acid" RELATED [ChEBI:] synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27ClN2O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;" RELATED InChI [ChEBI:] synonym: "InChIKey=YWLGQYDVSLBBTP-BMGIYVBOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 is_a: CHEBI:52165 relationship: has_part CHEBI:52795 [Term] id: CHEBI:51813 name: ATTO 520-3 def: "A pyrrolidinone that has formula C26H30ClN3O9." [] synonym: "ATTO 520 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 520 succinimidyl ester" RELATED [ChEBI:] synonym: "N-[9-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30ClN3O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29N3O5.ClHO4/c1-5-27-20-13-22-18(11-15(20)3)17(7-10-26(32)34-29-24(30)8-9-25(29)31)19-12-16(4)21(28-6-2)14-23(19)33-22;2-1(3,4)5/h11-14,27H,5-10H2,1-4H3;(H,2,3,4,5)/b28-21-;" RELATED InChI [ChEBI:] synonym: "InChIKey=HVCUIKJJDQLPQR-AYYDQZPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51814 name: ATTO 520-4 def: "A dicarboximide that has formula C28H33ClN4O8." [] synonym: "N-[9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-3-oxopropyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 520 maleimide" RELATED [ChEBI:] synonym: "C28H33ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DGEQWOHLXNEPEL-KZJPCHATSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51815 name: ATTO 520-7 def: "A thiabicycloalkane that has formula C37H53ClN6O8S." [] synonym: "N-[6-(ethylamino)-2,7-dimethyl-9-{3-oxo-3-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]propyl}-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 520 biotin derivative" RELATED [ChEBI:] synonym: "C37H53ClN6O8S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYRRKMPTKPPHX-QITHAKLPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51943 name: cresyl violet perchlorate def: "An organic perchlorate salt that has formula C16H11N3O.HClO4." [] synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-diamino-, perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C16H11N3O.HClO4" RELATED FORMULA [ChEBI:] synonym: "C16H12ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFCOMIQECDVVNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41830-80-2 "CAS Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52815 [Term] id: CHEBI:52032 name: diOC18(3) dye def: "A Cy3 dye that has formula C53H85ClN2O6." [] synonym: "Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, perchlorate" RELATED [ChEBI:] synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DiOC18(3)" RELATED [ChEBI:] synonym: "3,3'-dioctadecyloxacarbocyanine perchlorate" RELATED [ChEBI:] synonym: "DiO" RELATED [ChEBI:] synonym: "C53H85ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFZPJHFJZGRWMQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51548 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 is_a: CHEBI:37987 relationship: has_part CHEBI:52819 [Term] id: CHEBI:52029 name: dilC18(3) dye def: "A Cy3 dye that has formula C59H97ClN2O4." [] synonym: "DiI" RELATED [ChEBI:] synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DilC18(3)" RELATED [ChEBI:] synonym: "3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "C59H97ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVXZRNYCRFIEGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52818 [Term] id: CHEBI:52027 name: dilC18(5) dye def: "A Cy5 dye that has formula C61H99ClN2O4." [] synonym: "3H-Indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DiD" RELATED [ChEBI:] synonym: "DilC18(5)" RELATED [ChEBI:] synonym: "C61H99ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSBJPAQPRVNHU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:37989 is_a: CHEBI:52165 relationship: has_part CHEBI:52817 [Term] id: CHEBI:52100 name: LDS 751 dye def: "An organic perchlorate salt that has formula C25H30ClN3O4." [] synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolinium, 6-(dimethylamino)-2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-1-ethyl, perchlorate" RELATED [ChEBI:] synonym: "C25H30ClN3O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGBAVQUHSKYMTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52865 [Term] id: CHEBI:52099 name: exciton def: "An organic perchlorate salt that has formula C21H23ClN2O4S." [] synonym: "Lds-751" RELATED [ChemIDplus:] synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Styryl 8 perchlorate" RELATED [ChEBI:] synonym: "C21H23ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTLKTVVDHEQMM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:1080689 "ChEMBL COMPOUND" xref: ChemIDplus:76433-29-9 "CAS Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52864 [Term] id: CHEBI:52122 name: malachite green isothiocyanate def: "An organic perchlorate salt that has formula C24H24ClN3O4S." [] synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDKWQLRWSLILIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9242877 "Beilstein Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52870 [Term] id: CHEBI:52164 name: nile blue perchlorate def: "An organic perchlorate salt that has formula C20H20ClN3O5." [] synonym: "Nilblau perchlorate" RELATED [ChEBI:] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXAWBBITGJLNFP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53340-16-2 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52168 [Term] id: CHEBI:52191 name: oxazine-1 perchlorate def: "An organic perchlorate salt that has formula C20H26ClN3O5." [] synonym: "3,7-bis(diethylamino)phenoxazin-5-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C20H26ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N3O.ClHO4/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3,4)5/h9-14H,5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKZWDLHLOBYXKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24796-94-9 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_part CHEBI:52186 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52195 name: oxazine-170 def: "An organic perchlorate salt that has formula C22H24ClN3O5." [] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-bis(ethylamino)-10-methyl-,perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "Oxazine 170 perchlorate" RELATED [ChEBI:] synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHTWDWCFRFTBRB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62669-60-7 "CAS Registry Number" is_a: CHEBI:52165 is_a: CHEBI:38163 relationship: has_part CHEBI:52878 [Term] id: CHEBI:52311 name: rhodamine 700 perchlorate def: "An organic perchlorate salt that has formula C26H26ClF3N2O5." [] synonym: "LD700 perchlorate" RELATED [ChEBI:] synonym: "2,3,6,7,12,13,16,17-octahydro-9-(trifluoromethyl)-1H,5H, 11H,15H,-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-4-ium perchlorate" RELATED [ChEBI:] synonym: "rhodamin 700 perchlorate" RELATED [ChEBI:] synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26ClF3N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTNRBNPBWAFIKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5419113 "Beilstein Registry Number" xref: ChemIDplus:63561-42-2 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52312 [Term] id: CHEBI:51347 name: benzathine(2+) salt synonym: "benzathine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:51345 [Term] id: CHEBI:51343 name: ampicillin benzathine def: "A benzathine(2+) salt that has formula C48H58N8O8S2." [] synonym: "ampicillin N,N'-dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "benzathine ampicillin" RELATED [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H58N8O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKWJSNGCNASTF-PHGYPNQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33276-75-4 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:50658 [Term] id: CHEBI:51351 name: cloxacillin benzathine def: "A benzathine(2+) salt that has formula C54H56Cl2N8O10S2." [] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "benzathine cloxacillin" RELATED [ChemIDplus:] synonym: "C54H56Cl2N8O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COCFKSXGORCFOW-VZHMHXRYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23736-58-5 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51350 [Term] id: CHEBI:51352 name: benzylpenicillin benzathine def: "A benzathine(2+) salt that has formula C48H56N6O8S2." [] synonym: "benzathine benzylpenicilline" RELATED INN [ChemIDplus:] synonym: "benzylpenicillin dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "Cepacilina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Penidural" RELATED BRAND_NAME [ChemIDplus:] synonym: "benzathini benzylpenicillinum" RELATED INN [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "benzathine benzylpenicillin" RELATED INN [ChemIDplus:] synonym: "Bicillin L-A" RELATED BRAND_NAME [ChemIDplus:] synonym: "Permapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "N,N'-dibenzylethylenediamine bis(benzyl penicillin)" RELATED [ChemIDplus:] synonym: "Lentopenil" RELATED BRAND_NAME [ChemIDplus:] synonym: "benzatina bencilpenicilina" RELATED INN [ChemIDplus:] synonym: "Extencilline" RELATED BRAND_NAME [ChemIDplus:] synonym: "penicillin G salt of N,N'-dibenzylethylenediamine" RELATED [ChemIDplus:] synonym: "Beacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "penicillin G benzathine" RELATED [ChemIDplus:] synonym: "Tardocillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "penicillin G benzathine anhydrous" RELATED [ChemIDplus:] synonym: "C48H56N6O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVGLIYRKPOITBQ-ANPZCEIESA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2627491 "Patent" xref: ChemIDplus:1538-09-6 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51354 [Term] id: CHEBI:31973 name: phenoxymethylpenicillin benzathine def: "A benzathine(2+) salt that has formula (C16H18N2O5S)2.C16H20N2." [] synonym: "benzathine penicillin V" RELATED [ChemIDplus:] synonym: "benzathine phenoxymethylpenicillin" RELATED [ChemIDplus:] synonym: "DBED-penicillin V" RELATED [ChemIDplus:] synonym: "benzathine-penicillin V (1:2)" RELATED [ChemIDplus:] synonym: "dibenzylethylenediamine-penicillin V" RELATED [Patent:] synonym: "penicillin V benzathine" RELATED [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C16H18N2O5S)2.C16H20N2" RELATED FORMULA [KEGG DRUG:] synonym: "C48H56N6O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBTOYUUSUQNIIY-ANPZCEIESA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2820789 "Patent" xref: ChEMBL:920061 "ChEMBL COMPOUND" xref: KEGG DRUG:D02405 "KEGG DRUG" xref: ChemIDplus:5928-84-7 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51355 [Term] id: CHEBI:51381 name: succinate salt def: "A salt of succinic acid." [] is_a: CHEBI:24868 [Term] id: CHEBI:6549 name: loxapine succinate def: "A succinate salt that has formula C18H18ClN3O.C4H6O4." [] synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)" RELATED [ChemIDplus:] synonym: "C18H18ClN3O.C4H6O4" RELATED FORMULA [ChEBI:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQZBAXDVDZTKEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27833-64-3 "CAS Registry Number" xref: ChEMBL:775106 "ChEMBL COMPOUND" xref: Beilstein:5845519 "Beilstein Registry Number" xref: KEGG DRUG:D00794 "KEGG DRUG" xref: DrugBank:DB00408 "DrugBank" is_a: CHEBI:51381 relationship: has_part CHEBI:50841 [Term] id: CHEBI:64359 name: sumatriptan succinate alt_id: CHEBI:9357 def: "A succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family)" [] synonym: "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide succinate" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium 3-carboxypropanoate" RELATED [IUPAC:] synonym: "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide succinate" RELATED [ChEBI:] synonym: "sumatriptan hydrogen succinate" RELATED [ChEBI:] synonym: "Imitrex" RELATED BRAND_NAME [DrugBank:] synonym: "C18H27N3O6S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=PORMUFZNYQJOEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:103628-48-4 "CAS Registry Number" xref: Reaxys:5371868 "Reaxys Registry Number" xref: CiteXplore:17182233 "PubMed citation" xref: CiteXplore:20067437 "PubMed citation" xref: CiteXplore:20136486 "PubMed citation" xref: CiteXplore:21128126 "PubMed citation" xref: DrugBank:DB00669 "DrugBank" xref: ChemIDplus:103628-48-4 "CAS Registry Number" xref: CiteXplore:20429812 "PubMed citation" xref: CiteXplore:20353434 "PubMed citation" xref: CiteXplore:20458929 "PubMed citation" xref: CiteXplore:21873014 "PubMed citation" xref: Patent:US2010008986 "Patent" xref: KEGG DRUG:D00676 "KEGG DRUG" xref: CiteXplore:21804234 "PubMed citation" xref: CiteXplore:19888880 "PubMed citation" xref: ChEMBL:775101 "ChEMBL COMPOUND" xref: CiteXplore:22375417 "PubMed citation" is_a: CHEBI:51381 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50514 relationship: has_part CHEBI:64364 [Term] id: CHEBI:51992 name: tetrabutylammonium salt synonym: "tetrabutylammonium salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:45825 [Term] id: CHEBI:52105 name: organic lithium salt is_a: CHEBI:24868 [Term] id: CHEBI:52104 name: lucifer yellow dye def: "An organic lithium salt that has formula C13H8Li2N4O9S2." [] synonym: "dilithium 6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8Li2N4O9S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLBFLQKQABVKGT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77944-88-8 "CAS Registry Number" xref: ChEMBL:1161566 "ChEMBL COMPOUND" is_a: CHEBI:52105 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:40071 relationship: has_part CHEBI:52868 [Term] id: CHEBI:52106 name: lucifer yellow carbohydrazide dye def: "An organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion." [] synonym: "Lucifer Yellow CH" RELATED [ChemIDplus:] synonym: "dilithium 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9Li2N5O9S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKCZJYDUKVMGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4644601 "Beilstein Registry Number" xref: ChemIDplus:67769-47-5 "CAS Registry Number" is_a: CHEBI:52105 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:63298 [Term] id: CHEBI:59716 name: lithium squarate def: "The dilithium salt of squaric acid." [] synonym: "dilithium 3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dilithium squarate" RELATED [ChEBI:] synonym: "C4Li2O4" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4.2Li/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOCJEFTZDJUXNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:6447461 "Reaxys Registry Number" xref: Beilstein:6447461 "Beilstein Registry Number" is_a: CHEBI:52105 is_a: CHEBI:59713 [Term] id: CHEBI:63045 name: lithium acetate def: "An acetate salt comprising equal numbers of acetate and lithium ions." [] synonym: "lithium ethanoate" RELATED [ChEBI:] synonym: "AcOLi" RELATED [ChEBI:] synonym: "CH3COOLi" RELATED [ChEBI:] synonym: "acetic acid, lithium salt" RELATED [ChemIDplus:] synonym: "anhydrous lithium acetate" RELATED [ChEBI:] synonym: "acetic acid lithium salt" RELATED [SUBMITTER:] synonym: "lithium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium acetate (anh.)" RELATED [ChEBI:] synonym: "lithium acetate (anhydrous)" RELATED [ChEBI:] synonym: "CH3CO2Li" RELATED [ChEBI:] synonym: "LiOAc" RELATED [ChEBI:] synonym: "Quilonorm" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C2H3LiO2" RELATED FORMULA [ChEBI:] synonym: "[Li+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIXADJRWDQXREU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3564320 "Reaxys Registry Number" xref: Wikipedia:Lithium_acetate "Wikipedia" xref: CiteXplore:15256819 "PubMed citation" xref: KEGG DRUG:D08134 "KEGG DRUG" xref: NIST Chemistry WebBook:546-89-4 "CAS Registry Number" xref: CiteXplore:21562715 "PubMed citation" xref: ChemIDplus:546-89-4 "CAS Registry Number" is_a: CHEBI:52105 is_a: CHEBI:59230 relationship: has_part CHEBI:30089 [Term] id: CHEBI:52147 name: clemizole(1+) salt synonym: "clemizole(1+) salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52146 [Term] id: CHEBI:52139 name: benzylpenicillin clemizole def: "A clemizole(1+) salt that has formula C16H17N2O4S.C19H21ClN3." [] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clemizole penicilline" RELATED INN [ChemIDplus:] synonym: "penicillin G clemizole" RELATED [ChEBI:] synonym: "Clemizolpenicillin" RELATED [ChemIDplus:] synonym: "Clemizole penicillin" RELATED [ChemIDplus:] synonym: "clemizole penicillin" RELATED INN [ChemIDplus:] synonym: "clemizolum penicillinum" RELATED INN [ChemIDplus:] synonym: "clemizol-penicilina" RELATED INN [ChemIDplus:] synonym: "C16H17N2O4S.C19H21ClN3" RELATED FORMULA [KEGG DRUG:] synonym: "C35H38ClN5O4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKPMEGXMKPQRTN-CBDIPHIASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07712 "KEGG DRUG" xref: Beilstein:3895335 "Beilstein Registry Number" xref: ChemIDplus:6011-39-8 "CAS Registry Number" is_a: CHEBI:52147 relationship: has_part CHEBI:51354 relationship: has_role CHEBI:37955 [Term] id: CHEBI:52150 name: benethamine salt synonym: "benethamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52149 [Term] id: CHEBI:52151 name: benzylpenicillin benethamine def: "A benethamine salt that has formula C31H35N3O4S." [] synonym: "benethamine penicillin" RELATED INN [ChemIDplus:] synonym: "benethaminum penicillinum" RELATED INN [ChemIDplus:] synonym: "penicillin G benethamine" RELATED [ChEBI:] synonym: "N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benethamine penicillin" RELATED [ChemIDplus:] synonym: "N-benzyl-2-phenylethanaminium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "penicilina-benetamina" RELATED [ChemIDplus:] synonym: "benethamine penicilline" RELATED INN [ChemIDplus:] synonym: "benethamine penicillin G" RELATED [ChEBI:] synonym: "C31H35N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQPGQYDZJZOIN-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:751-84-8 "CAS Registry Number" xref: Beilstein:3883298 "Beilstein Registry Number" xref: Patent:GB732559 "Patent" is_a: CHEBI:52150 relationship: has_part CHEBI:51354 [Term] id: CHEBI:52161 name: procaine(1+) salt is_a: CHEBI:24868 relationship: has_part CHEBI:52160 [Term] id: CHEBI:52154 name: benzylpenicillin procaine def: "A procaine(1+) salt that has formula C29H38N4O6S." [] synonym: "hydrogen 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Procaine benzylpenicillinate" RELATED [ChemIDplus:] synonym: "Penicillin procaine (anhydrous)" RELATED [ChemIDplus:] synonym: "Penicillin G procaine" RELATED [ChemIDplus:] synonym: "hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" RELATED [IUPAC:] synonym: "C29H38N4O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHRVRSCEWKLAHX-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54-35-3 "CAS Registry Number" xref: Patent:US2515898 "Patent" xref: ChEMBL:1151276 "ChEMBL COMPOUND" is_a: CHEBI:52161 relationship: has_part CHEBI:51354 [Term] id: CHEBI:52174 name: hydrabamine salt synonym: "hydrabamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52171 [Term] id: CHEBI:52173 name: phenoxymethylpenicillin hydrabamine def: "A hydrabamine salt that has formula C74H100N6O10S2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin V hydrabamine" RELATED [ChemIDplus:] synonym: "C74H100N6O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJXFBPWHGGIUAV-YQUITFMISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6591-72-6 "CAS Registry Number" is_a: CHEBI:52174 relationship: has_part CHEBI:51355 [Term] id: CHEBI:52294 name: thionine acetate def: "An organic salt that has formula C14H13N3O2S." [] synonym: "3,7-diaminophenothiazin-5-ium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioninacetat" RELATED [ChEBI:] synonym: "thionin acetate" RELATED [ChEBI:] synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWXBIRAFHWASMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:116096 "ChEMBL COMPOUND" xref: Beilstein:4345073 "Beilstein Registry Number" is_a: CHEBI:24868 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52926 [Term] id: CHEBI:55386 name: acetylide is_a: CHEBI:24868 [Term] id: CHEBI:59230 name: acetate salt def: "Any salt prepared using acetic acid as the acid component." [] synonym: "acetate salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:31387 name: cetrorelix acetate def: "The acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." [] synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "cetrorelix acetate" EXACT [KEGG DRUG:] synonym: "C72H96ClN17O16" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEFLCOCAHJBEA-ANRVCLKPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145672-81-7 "CAS Registry Number" xref: DrugBank:DB00050 "DrugBank" xref: Beilstein:10056468 "Beilstein Registry Number" xref: KEGG DRUG:D01685 "KEGG DRUG" is_a: CHEBI:25676 relationship: has_part CHEBI:59224 relationship: has_role CHEBI:59229 is_a: CHEBI:59230 relationship: has_role CHEBI:35610 [Term] id: CHEBI:59726 name: desmopressin acetate (anhydrous) def: "The anhydrous form of the acetic acid salt of desmopressin. Note that the antidiuretic drug commonly known as desmopressin acetate refers to the trihydrate form." [] synonym: "desmopressin acetate anhydrous" RELATED [ChemIDplus:] synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate" RELATED [ChemIDplus:] synonym: "1-desamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:] synonym: "1-deamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:] synonym: "desmopressin acetate" RELATED [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9038626 "Beilstein Registry Number" xref: ChemIDplus:62288-83-9 "CAS Registry Number" xref: DrugBank:DB00035 "DrugBank" is_a: CHEBI:59230 relationship: has_part CHEBI:4450 relationship: has_role CHEBI:59727 relationship: has_role CHEBI:35846 relationship: has_role CHEBI:33295 [Term] id: CHEBI:59728 name: desmopressin acetate trihydrate def: "The trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function." [] synonym: "desmopressin acetate hydrate" RELATED [KEGG DRUG:] synonym: "1-desamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:] synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:] synonym: "desmopressin acetate" RELATED [ChemIDplus:] synonym: "1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:] synonym: "C48H74N14O17S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNKFCNRZZPFMEX-XHPDKPNGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02235 "KEGG DRUG" xref: KEGG DRUG:62357-86-2 "CAS Registry Number" xref: DrugBank:DB00035 "DrugBank" xref: ChemIDplus:62357-86-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:59726 [Term] id: CHEBI:59900 name: caspofungin acetate def: "The diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy." [] synonym: "caspofungin diacetate" RELATED [ChEBI:] synonym: "N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate" RELATED [ChEBI:] synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate" RELATED [ChemIDplus:] synonym: "C56H96N10O19" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGUJBRYAAJYXQP-LLXMLGLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02501 "KEGG DRUG" xref: ChemIDplus:179463-17-3 "CAS Registry Number" xref: KEGG DRUG:179463-17-3 "CAS Registry Number" xref: Beilstein:9184764 "Beilstein Registry Number" xref: DrugBank:DB00520 "DrugBank" is_a: CHEBI:59230 relationship: has_part CHEBI:474180 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 [Term] id: CHEBI:62947 name: ammonium acetate def: "An ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt." [] synonym: "NH4OAc" RELATED [ChEBI:] synonym: "CH3CO2NH4" RELATED [ChEBI:] synonym: "ammonium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid, ammonium salt" RELATED [ChemIDplus:] synonym: "CH3COONH4" RELATED [ChEBI:] synonym: "AcONH4" RELATED [ChEBI:] synonym: "azanium acetate" RELATED [IUPAC:] synonym: "ammonium ethanoate" RELATED [ChEBI:] synonym: "C2H7NO2" RELATED FORMULA [ChEBI:] synonym: "[NH4+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=USFZMSVCRYTOJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10774525 "Reaxys Registry Number" xref: ChemIDplus:631-61-8 "CAS Registry Number" xref: Wikipedia:Ammonium_acetate "Wikipedia" xref: Reaxys:3564799 "Reaxys Registry Number" xref: CiteXplore:1180897 "PubMed citation" is_a: CHEBI:59230 is_a: CHEBI:47704 [Term] id: CHEBI:62984 name: zinc acetate def: "An acetate salt in which the cationic component is zinc(2+)." [] synonym: "zinc diacetate" RELATED [SUBMITTER:] synonym: "Acetic acid, zinc(II) salt" RELATED [ChemIDplus:] synonym: "zinc diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinc acetate anhydrous" RELATED [ChemIDplus:] synonym: "Zn(II)Ac2" RELATED [ChEBI:] synonym: "acetic acid, zinc salt" RELATED [SUBMITTER:] synonym: "Acetic acid, zinc salt (2:1)" RELATED [ChemIDplus:] synonym: "Zinc(II) acetate" RELATED [ChemIDplus:] synonym: "Dicarbomethoxyzinc" RELATED [ChemIDplus:] synonym: "Zn(OAc)2" RELATED [SUBMITTER:] synonym: "Zinc di(acetate)" RELATED [ChemIDplus:] synonym: "C4H6O4Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJWUNCQRNNEAKC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:21381680 "PubMed citation" xref: NIST Chemistry WebBook:557-34-6 "CAS Registry Number" xref: CiteXplore:20634118 "PubMed citation" xref: CiteXplore:21109379 "PubMed citation" xref: Reaxys:3563830 "Reaxys Registry Number" xref: ChEMBL:774879 "ChEMBL COMPOUND" xref: ChemIDplus:557-34-6 "CAS Registry Number" is_a: CHEBI:27364 is_a: CHEBI:59230 [Term] id: CHEBI:63078 name: praseodymium acetate def: "A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement)." [] synonym: "praseodymium(III) acetate" RELATED [ChEBI:] synonym: "Acetic acid, praseodymium(3+) salt (3:1)" RELATED [ChemIDplus:] synonym: "Praseodymium(3+) acetate" RELATED [ChemIDplus:] synonym: "Pr(III) acetate" RELATED [ChEBI:] synonym: "C6H9O6Pr" RELATED FORMULA [ChEBI:] synonym: "[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPXRPRLCONABEG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:6192-12-7 "CAS Registry Number" xref: Reaxys:3693606 "Reaxys Registry Number" xref: ChemIDplus:6192-12-7 "CAS Registry Number" is_a: CHEBI:37279 is_a: CHEBI:59230 [Term] id: CHEBI:63333 name: L-arginyl-L-glutamic acid monoacetate def: "The acetate salt of L-arginyl-L-glutamic acid." [] synonym: "Arg-GluOH*AcOH" RELATED [ChEBI:] synonym: "L-Arginyl-L-glutamic acid acetate salt" RELATED [SUBMITTER:] synonym: "H-arg-glu-OH AcOH" RELATED [ChEBI:] synonym: "arg-glu HOAc" RELATED [ChEBI:] synonym: "L-arginyl-L-glutamic acid acetate (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arginyl-L-glutamic acid monoacetate salt" RELATED [ChEBI:] synonym: "N-L-arginyl-L-glutamic acid monoacetate salt" RELATED [ChEBI:] synonym: "C13H25N5O7" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21N5O5.C2H4O2/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18;1-2(3)4/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15);1H3,(H,3,4)/t6-,7-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBKKXOZVDFDMNG-LEUCUCNGSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:79220-32-9 "CAS Registry Number" xref: Reaxys:5209730 "Reaxys Registry Number" is_a: CHEBI:50860 is_a: CHEBI:59230 relationship: has_part CHEBI:63357 [Term] id: CHEBI:63530 name: histrelin acetate def: "An acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty." [] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "Suprellin LA" RELATED BRAND_NAME [ChEBI:] synonym: "Vantas" RELATED BRAND_NAME [ChEBI:] synonym: "Suprellin" RELATED BRAND_NAME [ChEBI:] synonym: "C70H94N18O16" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H86N18O12.2C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;2*1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);2*1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKEMVGVBBDMHKL-VYFXDUNUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:220810-26-4 "CAS Registry Number" xref: Reaxys:10328535 "Reaxys Registry Number" xref: Reaxys:15590018 "Reaxys Registry Number" xref: KEGG DRUG:D02116 "KEGG DRUG" is_a: CHEBI:59230 relationship: has_part CHEBI:5739 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63533 [Term] id: CHEBI:63597 name: leuprolide acetate alt_id: CHEBI:6428 def: "An acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty." [] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Leuprorelin acetate" RELATED [KEGG COMPOUND:] synonym: "Lupron" RELATED BRAND_NAME [KEGG COMPOUND:] synonym: "Enantone" RELATED BRAND_NAME [ChEBI:] synonym: "Pyr-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt.HOAc" RELATED [ChEBI:] synonym: "Lutrate" RELATED BRAND_NAME [KEGG COMPOUND:] synonym: "5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tryosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide monoacetate" RELATED [ChemIDplus:] synonym: "C61H88N16O14" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGLRXNKKBLIBQS-XNHQSDQCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21276459 "PubMed citation" xref: CiteXplore:22136615 "PubMed citation" xref: CiteXplore:22133574 "PubMed citation" xref: DrugBank:DB00007 "DrugBank" xref: Wikipedia:Leuprorelin "Wikipedia" xref: ChEMBL:774726 "ChEMBL COMPOUND" xref: CiteXplore:22050405 "PubMed citation" xref: CiteXplore:21790701 "PubMed citation" xref: CiteXplore:21860633 "PubMed citation" xref: CiteXplore:22025196 "PubMed citation" xref: CiteXplore:21847353 "PubMed citation" xref: KEGG DRUG:74381-53-6 "CAS Registry Number" xref: ChemIDplus:74381-53-6 "CAS Registry Number" xref: CiteXplore:21801354 "PubMed citation" xref: CiteXplore:21564386 "PubMed citation" xref: CiteXplore:21864378 "PubMed citation" xref: CiteXplore:21324455 "PubMed citation" xref: KEGG DRUG:D00989 "KEGG DRUG" xref: Reaxys:5570787 "Reaxys Registry Number" xref: CiteXplore:21239017 "PubMed citation" is_a: CHEBI:59230 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63533 relationship: has_part CHEBI:6427 [Term] id: CHEBI:59658 name: pyrylium salt def: "Any salt of pyrylium or its derivatives" [] synonym: "pyrylium salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:59657 [Term] id: CHEBI:59713 name: squarates def: "Salts of squaric acid" [] is_a: CHEBI:24868 relationship: has_part CHEBI:59712 [Term] id: CHEBI:4604 name: dimenhydrinate def: "The diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness." [] synonym: "dimenhidrinato" RELATED INN [ChemIDplus:] synonym: "diphenhydramine 8-chlorotheophylline" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine" RELATED [ChemIDplus:] synonym: "dimenhydrinatum" RELATED INN [ChemIDplus:] synonym: "(O-benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "dimenhydrinate" RELATED INN [ChemIDplus:] synonym: "N,N-dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "O-benzhydryldimethylaminoethanol 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)" RELATED [IUPAC:] synonym: "Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline" RELATED [ChemIDplus:] synonym: "diphenhydramine theoclate" RELATED [ChEBI:] synonym: "diphenhydramine 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28ClN5O3" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKHVTDUUNTVKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:523-87-5 "CAS Registry Number" xref: DrugBank:DB00985 "DrugBank" xref: Patent:US2534813 "Patent" xref: KEGG DRUG:D00520 "KEGG DRUG" xref: Patent:US2499058 "Patent" is_a: CHEBI:24868 relationship: has_part CHEBI:4636 relationship: has_part CHEBI:59778 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 [Term] id: CHEBI:51337 name: organic sulfate salt synonym: "organic sulfate salts" RELATED [ChEBI:] is_a: CHEBI:35175 is_a: CHEBI:24868 [Term] id: CHEBI:51017 name: guanethidine sulfate def: "A organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid." [] synonym: "Guanidine, (2-(octahydro-1-azocinyl)ethyl)-, hemisulfate" RELATED [ChemIDplus:] synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-, sulfate (2:1)" RELATED [ChemIDplus:] synonym: "Guanethidine bisulfate" RELATED [ChemIDplus:] synonym: "beta-1-Azacyclooctylethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "bis(1-(2-azocan-1-ylethyl)guanidine) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-, sulfate (2:1)" RELATED [ChEBI:] synonym: "(C10H22N4)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJGGHFXCGHTNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7130940 "PubMed citation" xref: Beilstein:6552119 "Beilstein Registry Number" xref: CiteXplore:509477 "PubMed citation" xref: KEGG DRUG:D02237 "KEGG DRUG" xref: CiteXplore:17543595 "PubMed citation" xref: CiteXplore:6860180 "PubMed citation" xref: CiteXplore:7401118 "PubMed citation" xref: CiteXplore:495747 "PubMed citation" xref: Reaxys:6552119 "Reaxys Registry Number" xref: CiteXplore:16298351 "PubMed citation" xref: ChemIDplus:60-02-6 "CAS Registry Number" xref: DrugBank:DB01170 "DrugBank" xref: CiteXplore:9064490 "PubMed citation" xref: CiteXplore:3694373 "PubMed citation" xref: CiteXplore:458989 "PubMed citation" xref: CiteXplore:6850722 "PubMed citation" xref: CiteXplore:6516772 "PubMed citation" xref: CiteXplore:1104667 "PubMed citation" relationship: has_part CHEBI:51016 is_a: CHEBI:51337 relationship: has_role CHEBI:35674 [Term] id: CHEBI:51016 name: guanethidine monosulfate def: "A organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio." [] synonym: "1-(2-azocan-1-ylethyl)guanidine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-(Hexahydro-1(2H)-azocinyl)ethyl) guanidine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "2-(Octahydro-1-azocinyl)ethyl guanidine sulphate" RELATED [ChemIDplus:] synonym: "(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (1:1)" RELATED [ChemIDplus:] synonym: "C10H22N4.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "C10H24N4SO4" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFWAVFNITUSHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:645-43-2 "CAS Registry Number" xref: CiteXplore:3224270 "PubMed citation" xref: CiteXplore:1254139 "PubMed citation" xref: CiteXplore:1423007 "PubMed citation" xref: CiteXplore:2937764 "PubMed citation" xref: KEGG DRUG:D04382 "KEGG DRUG" xref: Reaxys:6255761 "Reaxys Registry Number" xref: DrugBank:DB01170 "DrugBank" xref: CiteXplore:7953627 "PubMed citation" xref: ChEMBL:389505 "ChEMBL COMPOUND" relationship: has_part CHEBI:5557 is_a: CHEBI:51337 relationship: has_role CHEBI:35674 [Term] id: CHEBI:50973 name: debrisoquin sulfate def: "An organic sulfate salt that has formula C20H28N6O4S." [] synonym: "1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate" RELATED [ChemIDplus:] synonym: "2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)" RELATED [ChemIDplus:] synonym: "Isocaramidine sulfate" RELATED [ChemIDplus:] synonym: "bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Debrisoquin hemisulfate" RELATED [ChemIDplus:] synonym: "C20H28N6O4S" RELATED FORMULA [ChEBI:] synonym: "(C10H13N3)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAYGYVYWRIHZCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:581-88-4 "CAS Registry Number" xref: DrugBank:DB04840 "DrugBank" xref: ChEMBL:1117442 "ChEMBL COMPOUND" xref: KEGG DRUG:D03664 "KEGG DRUG" is_a: CHEBI:51337 [Term] id: CHEBI:51063 name: amphetamine sulfate def: "An organic sulfate salt that has formula (C9H13N)2.H2SO4." [] synonym: "(+-)-Phenisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "DL-1-Phenyl-2-aminopropane sulfate" RELATED [ChemIDplus:] synonym: "Amphamine sulfate" RELATED [ChemIDplus:] synonym: "dl-Phenamine sulfate" RELATED [ChemIDplus:] synonym: "Amphetaminium sulfuricum" RELATED [ChemIDplus:] synonym: "Amphetamini sulfas" RELATED [ChemIDplus:] synonym: "(+-)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "bis{1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "phenaminum" RELATED [WHO MedNet:] synonym: "Desoxynorephedrine sulfate" RELATED [ChemIDplus:] synonym: "DL-Amphetamine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "Amphetamine sulfate" EXACT [ChemIDplus:] synonym: "Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "(+-)-2-Amino-1-phenylpropane sulfate" RELATED [ChemIDplus:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02074 "KEGG DRUG" xref: ChemIDplus:60-13-9 "CAS Registry Number" xref: DrugBank:DB00182 "DrugBank" relationship: has_part CHEBI:2679 is_a: CHEBI:51337 [Term] id: CHEBI:51064 name: (S)-amphetamine sulfate def: "An amphetamine sulfate that has formula C18H28N2O4S." [] synonym: "(+)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "(+)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "D-Benzedrine sulfate" RELATED [ChemIDplus:] synonym: "Dextroamphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dexamphetamine sulfate" RELATED [ChemIDplus:] synonym: "D-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-beta-phenylisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "(S)-alpha-Methylbenzeneethanamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-Profetamine" RELATED [ChemIDplus:] synonym: "D-Betaphedrine" RELATED [ChemIDplus:] synonym: "Dextro-alpha-methylphenethylamine sulfate" RELATED [ChemIDplus:] synonym: "(+)-Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "(+)-Amitrene" RELATED [ChemIDplus:] synonym: "Dextro-1-phenyl-2-amino-propane sulfate" RELATED [ChemIDplus:] synonym: "bis{(2S)-1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextroamphetamine sulphate" RELATED [ChemIDplus:] synonym: "C18H28N2O4S" RELATED FORMULA [ChEBI:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-QXGOIDDHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01576 "DrugBank" xref: ChemIDplus:51-63-8 "CAS Registry Number" xref: KEGG DRUG:D02078 "KEGG DRUG" xref: Beilstein:6493746 "Beilstein Registry Number" relationship: has_part CHEBI:4469 is_a: CHEBI:51063 [Term] id: CHEBI:31243 name: atazanavir sulfate def: "An organic sulfate salt that has formula C38H54N6O11S." [] synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Reyataz" RELATED BRAND_NAME [DrugBank:] synonym: "C38H54N6O11S" RELATED FORMULA [ChEBI:] synonym: "C38H52N6O7.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQSGVVGOPRWTKI-QVFAWCHISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:229975-97-7 "CAS Registry Number" xref: KEGG DRUG:D01276 "KEGG DRUG" xref: DrugBank:DB01072 "DrugBank" xref: ChEMBL:774629 "ChEMBL COMPOUND" relationship: has_part CHEBI:37924 is_a: CHEBI:51337 [Term] id: CHEBI:37852 name: organoammonium sulfate salt synonym: "organoammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:46850 is_a: CHEBI:51337 [Term] id: CHEBI:3759 name: clopidogrel sulfate def: "An organoammonium sulfate salt that has formula C16H16ClNO2S.H2SO4." [] synonym: "Clopidogrel bisulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hydrogen sulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hemisulfate" RELATED [ChemIDplus:] synonym: "Plavix" RELATED BRAND_NAME [DrugBank:] synonym: "5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16ClNO2S.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "C16H18ClNO6S2" RELATED FORMULA [ChEBI:] synonym: "[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDEODCTUSIWGLK-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00758 "DrugBank" xref: ChemIDplus:120202-66-6 "CAS Registry Number" xref: KEGG DRUG:D00769 "KEGG DRUG" xref: ChEMBL:730396 "ChEMBL COMPOUND" xref: Beilstein:9967887 "Beilstein Registry Number" is_a: CHEBI:37852 is_a: CHEBI:38017 relationship: has_part CHEBI:37941 [Term] id: CHEBI:38012 name: aminoglycoside sulfate salt synonym: "aminoglycoside sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:31242 name: astromycin sulfate relationship: has_functional_parent CHEBI:37923 is_a: CHEBI:38012 [Term] id: CHEBI:4846 name: erythromycin estolate def: "An erythromycin derivative that has formula C40H71NO14.C12H26O4S." [] synonym: "Lauromicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "propionic acid, 2'-ester with erythromycin, dodecyl sulfate" RELATED [ChemIDplus:] synonym: "Estomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ilosone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "propionylerythromycin lauryl sulfate" RELATED [ChemIDplus:] synonym: "Roxomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Stellamicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "lauryl sulfate propionyl erythromycin ester" RELATED [ChemIDplus:] synonym: "Erythromycin estorate" RELATED [KEGG COMPOUND:] synonym: "PELS" RELATED [ChemIDplus:] synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:] synonym: "Eromycin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eriscel" RELATED BRAND_NAME [ChemIDplus:] synonym: "monopropionylerythromycin laurylsulfate" RELATED [Patent:] synonym: "erythromycin propionate, compound with dodecyl sulfate" RELATED [ChemIDplus:] synonym: "Eritroger" RELATED BRAND_NAME [ChemIDplus:] synonym: "Neo-erycinum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Marcoeritrex" RELATED BRAND_NAME [ChemIDplus:] synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" RELATED [ChemIDplus:] synonym: "C40H71NO14.C12H26O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMFUEJKWXESNL-JZBHMOKNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3521-62-8 "CAS Registry Number" xref: ChemIDplus:3521-62-8 "CAS Registry Number" xref: Patent:US3000874 "Patent" xref: KEGG DRUG:D00851 "KEGG DRUG" xref: KEGG COMPOUND:C08031 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000015 "LIPID MAPS instance" xref: Beilstein:3897327 "Beilstein Registry Number" relationship: has_role CHEBI:23924 is_a: CHEBI:38012 relationship: has_part CHEBI:48913 is_a: CHEBI:48924 [Term] id: CHEBI:32158 name: streptomycin sulfate relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:38012 [Term] id: CHEBI:7935 name: paromomycin sulfate def: "An aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis." [] synonym: "Humatin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "aminosidin sulfate" RELATED [ChemIDplus:] synonym: "aminosidine sulphate" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "aminosidine sulfate" RELATED [ChemIDplus:] synonym: "C23H45N5O14.(H2O4S)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:8036682 "PubMed citation" xref: CiteXplore:18447603 "PubMed citation" xref: Wikipedia:Paromomycin_sulfate "Wikipedia" xref: CiteXplore:17582067 "PubMed citation" xref: Reaxys:21343285 "Reaxys Registry Number" xref: ChemIDplus:1263-89-4 "CAS Registry Number" xref: DrugBank:DB01421 "DrugBank" xref: KEGG DRUG:1263-89-4 "CAS Registry Number" xref: KEGG DRUG:D00868 "KEGG DRUG" relationship: has_functional_parent CHEBI:7934 is_a: CHEBI:38012 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:35443 relationship: has_role CHEBI:35442 [Term] id: CHEBI:7529 name: netilmicin sulfate relationship: has_functional_parent CHEBI:7528 is_a: CHEBI:38012 [Term] id: CHEBI:31844 name: micronomicin sulfate relationship: has_functional_parent CHEBI:37988 is_a: CHEBI:38012 [Term] id: CHEBI:6109 name: kanamycin A sulfate def: "An aminoglycoside sulfate salt that has formula C18H36N4O11.H2O4S." [] synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:] synonym: "Kanamycin sulfate" RELATED [KEGG COMPOUND:] synonym: "Kantrex" RELATED [KEGG DRUG:] synonym: "Kanamycin acid sulfate" RELATED [ChemIDplus:] synonym: "Kanamycin monosulfate" RELATED [KEGG COMPOUND:] synonym: "C18H36N4O11.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H38N4O15S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOYGSFOGFJDDHP-KMCOLRRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25389-94-0 "CAS Registry Number" xref: ChemIDplus:25389-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C08046 "KEGG COMPOUND" xref: KEGG DRUG:D00866 "KEGG DRUG" xref: Beilstein:3874279 "Beilstein Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:38012 relationship: has_part CHEBI:17630 [Term] id: CHEBI:31722 name: isepamicin sulfate relationship: has_functional_parent CHEBI:37951 is_a: CHEBI:38012 [Term] id: CHEBI:5312 name: gentamicin sulfate is_a: CHEBI:17833 is_a: CHEBI:38012 [Term] id: CHEBI:31635 name: neomycin sulfate def: "A mixture of the sulfates of substances produced by the growth of certain selected strains of Streptomyces fradiae, the main component being the sulfate of neomycin B." [] xref: ChemIDplus:1405-10-3 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: KEGG DRUG:D01618 "KEGG DRUG" is_a: CHEBI:38012 relationship: has_part CHEBI:53635 relationship: has_part CHEBI:53636 relationship: has_part CHEBI:53637 [Term] id: CHEBI:31475 name: dibekacin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O8.H2SO4." [] synonym: "Panimycin" RELATED [KEGG DRUG:] synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1S/C18H37N5O8.H2O4S/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18;1-5(2,3)4/h6-18,24-27H,1-5,19-23H2;(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXKUKBCVZHBTJW-USXQJGOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:58580-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:37945 is_a: CHEBI:38012 [Term] id: CHEBI:31255 name: bekanamycin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O10.H2O4S." [] synonym: "Kanamycin B sulfate" RELATED [ChemIDplus:] synonym: "AKM" RELATED [KEGG DRUG:] synonym: "Kanendomycin" RELATED [KEGG DRUG:] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bekanamycin sulfate" EXACT [KEGG DRUG:] synonym: "C18H37N5O10.H2O4S" RELATED FORMULA [ChemIDplus:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N5O10.H2O4S/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18;1-5(2,3)4/h4-18,24-29H,1-3,19-23H2;(H2,1,2,3,4)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGTPKDKJVZOVCO-KELBJJLKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29701-07-3 "CAS Registry Number" xref: KEGG DRUG:D01868 "KEGG DRUG" xref: Beilstein:5235274 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:38012 [Term] id: CHEBI:31233 name: arbekacin sulfate def: "An aminoglycoside sulfate salt that has formula C22H44N6O10.H2O4S." [] synonym: "D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)" RELATED [ChemIDplus:] synonym: "Habekacin" RELATED [KEGG DRUG:] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Arbekacin sulfate" EXACT [KEGG DRUG:] synonym: "C22H44N6O10.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTUVRPOLEMRKQC-XDJMXTNXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:D01523 "KEGG DRUG" relationship: has_functional_parent CHEBI:37922 is_a: CHEBI:38012 [Term] id: CHEBI:2638 name: amikacin disulfate def: "An aminoglycoside sulfate salt that has formula C22H43N5O13.H2O4S." [] synonym: "amikacin bis(sulphate)" RELATED [ChemIDplus:] synonym: "Amikin" RELATED BRAND_NAME [DrugBank:] synonym: "Amikan" RELATED BRAND_NAME [ChEBI:] synonym: "amikacin disulphate" RELATED [ChEBI:] synonym: "amikacin disulfate" EXACT [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)" RELATED [ChemIDplus:] synonym: "Amikacin sulfate" RELATED [KEGG COMPOUND:] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pierami" RELATED [ChemIDplus:] synonym: "C22H43N5O13.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H47N5O21S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXKSEJFHKVNEFI-GCZBSULCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00865 "KEGG DRUG" xref: ChemIDplus:39831-55-5 "CAS Registry Number" xref: DrugBank:DB00479 "DrugBank" xref: KEGG COMPOUND:C08045 "KEGG COMPOUND" xref: KEGG COMPOUND:39831-55-5 "CAS Registry Number" xref: Beilstein:6172633 "Beilstein Registry Number" is_a: CHEBI:38012 relationship: has_part CHEBI:2637 [Term] id: CHEBI:53635 name: neamine sulfate def: "The sulfate salt of neamine; a component of neomycin sulfate." [] synonym: "neomycin A sulfate" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30N4O14S2" RELATED FORMULA [ChEBI:] synonym: "C12H26N4O6.2H2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOIBDEYNUQFWNT-FFZMKEETSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3825127 "Beilstein Registry Number" is_a: CHEBI:38012 relationship: has_part CHEBI:7489 [Term] id: CHEBI:53636 name: neomycin B sulfate def: "The sulfate salt of neomycin B; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-WQDIDPJDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:811939 "ChEMBL COMPOUND" is_a: CHEBI:38012 relationship: has_part CHEBI:7508 [Term] id: CHEBI:53637 name: neomycin C sulfate def: "The sulfate salt of neomycin C; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "C23H46N6O13.H2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-CITJEJKVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774450 "ChEMBL COMPOUND" is_a: CHEBI:38012 relationship: has_part CHEBI:53634 [Term] id: CHEBI:38013 name: alkaloid sulfate salt synonym: "alkaloid sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:28482 name: quinidine sulfate alt_id: CHEBI:8722 alt_id: CHEBI:26497 is_a: CHEBI:38013 relationship: has_functional_parent CHEBI:28593 [Term] id: CHEBI:28486 name: hyoscyamine sulfate dihydrate alt_id: CHEBI:5830 alt_id: CHEBI:24755 is_a: CHEBI:38013 relationship: has_functional_parent CHEBI:16684 [Term] id: CHEBI:32295 name: vindesine sulfate def: "An alkaloid sulfate salt that has formula C43H57N5O11S." [] synonym: "Vindesine sulfate" EXACT [KEGG DRUG:] synonym: "Desacetylvinblastine amide sulfate" RELATED [ChemIDplus:] synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "Eldesine" RELATED [ChemIDplus:] synonym: "Eldisine" RELATED [ChemIDplus:] synonym: "Vindesine sulfate salt" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fildesin (TN)" RELATED [KEGG DRUG:] synonym: "C43H57N5O11S" RELATED FORMULA [ChEBI:] synonym: "C43H55N5O7.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COFJBSXICYYSKG-FJFFLIEUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01769 "KEGG DRUG" xref: ChemIDplus:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:59917-39-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:36373 is_a: CHEBI:38013 relationship: has_role CHEBI:35610 [Term] id: CHEBI:9984 name: vincaleukoblastine sulfate def: "An alkaloid sulfate salt that has formula C46H60N4O13S." [] synonym: "Vinblastine sulfate" RELATED [KEGG COMPOUND:] synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Exal (TN)" RELATED [KEGG DRUG:] synonym: "Vinblastine 5" RELATED [ChemIDplus:] synonym: "Vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "Velban (TN)" RELATED [KEGG DRUG:] synonym: "VLB monosulfate" RELATED [ChemIDplus:] synonym: "C46H60N4O13S" RELATED FORMULA [ChEBI:] synonym: "C46H58N4O9.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQAABAKXDWYSZ-JKDPCDLQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C11626 "KEGG COMPOUND" xref: KEGG COMPOUND:143-67-9 "CAS Registry Number" xref: KEGG DRUG:D01068 "KEGG DRUG" relationship: has_functional_parent CHEBI:27375 is_a: CHEBI:38013 [Term] id: CHEBI:7003 name: morphine sulfate def: "An alkaloid sulfate salt that has formula C34H38N2O6.H2O4S." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N2O6.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C34H40N2O10S" RELATED FORMULA [ChEBI:] synonym: "2C17H19NO3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USAHOPJHPJHUNS-IFCNUISUSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00295 "DrugBank" xref: ChemIDplus:64-31-3 "CAS Registry Number" is_a: CHEBI:38013 relationship: has_part CHEBI:17303 [Term] id: CHEBI:50178 name: chloroquine sulfate def: "An alkaloid sulfate salt that has formula C18H28ClN3O4S." [] synonym: "Chloroquin sulfate" RELATED [ChemIDplus:] synonym: "Chlorquine sulfate" RELATED [ChemIDplus:] synonym: "Nivaquine" RELATED BRAND_NAME [DrugBank:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroquine sulphate" RELATED [ChemIDplus:] synonym: "C18H28ClN3O4S" RELATED FORMULA [ChemIDplus:] synonym: "C18H26ClN3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=OJPWHUOVKVKBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132-73-0 "CAS Registry Number" xref: DrugBank:DB00608 "DrugBank" is_a: CHEBI:38013 relationship: has_part CHEBI:3638 [Term] id: CHEBI:50731 name: morphine sulfate pentahydrate def: "An alkaloid sulfate salt that has formula C34H50N2O15S." [] synonym: "Avinza" RELATED BRAND_NAME [DrugBank:] synonym: "Ms Contin" RELATED BRAND_NAME [DrugBank:] synonym: "Oramorph SR" RELATED BRAND_NAME [DrugBank:] synonym: "Di(morphine) dihydrogen sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "Astramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "Duramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "M-Eslon" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Extra-Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Kadian" RELATED BRAND_NAME [DrugBank:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1) pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphine H.P" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Statex" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine sulfate hydrate" RELATED [KEGG DRUG:] synonym: "DepoDur" RELATED BRAND_NAME [DrugBank:] synonym: "C34H50N2O15S" RELATED FORMULA [ChEBI:] synonym: "2C17H19NO3.H2O4S.5H2O" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRVOTVYEFDAHCL-RTSZDRIGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6211-15-0 "CAS Registry Number" xref: KEGG DRUG:D00842 "KEGG DRUG" xref: DrugBank:DB00295 "DrugBank" is_a: CHEBI:38013 is_a: CHEBI:35505 relationship: has_part CHEBI:17303 [Term] id: CHEBI:38015 name: alkylammonium sulfate synonym: "alkylammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:9653 name: tranylcypromine sulfate relationship: has_functional_parent CHEBI:9652 is_a: CHEBI:38015 [Term] id: CHEBI:5556 name: guanadrel sulfate relationship: has_functional_parent CHEBI:5555 is_a: CHEBI:38015 [Term] id: CHEBI:6756 name: mephentermine sulfate relationship: has_functional_parent CHEBI:6755 is_a: CHEBI:38015 [Term] id: CHEBI:31279 name: bethanidine sulfate def: "An alkylammonium sulfate that has formula C20H32N6O4S." [] synonym: "Regulin" RELATED [ChemIDplus:] synonym: "bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "bethanidine sulfate" EXACT [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidinium sulfate" RELATED [ChemIDplus:] synonym: "N-benzyl-N',N''-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "Tenathan" RELATED [KEGG DRUG:] synonym: "N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "C20H32N6O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIJUXVIZLYQTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:114-85-2 "CAS Registry Number" xref: ChemIDplus:114-85-2 "CAS Registry Number" xref: KEGG DRUG:D01603 "KEGG DRUG" relationship: has_functional_parent CHEBI:37937 relationship: has_role CHEBI:35674 is_a: CHEBI:38015 [Term] id: CHEBI:38016 name: ethanolamine sulfate salt synonym: "ethanolamine sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:9450 name: terbutaline sulfate relationship: has_functional_parent CHEBI:9449 is_a: CHEBI:38016 [Term] id: CHEBI:7955 name: penbutolol sulfate relationship: has_functional_parent CHEBI:7954 relationship: has_role CHEBI:35530 is_a: CHEBI:38016 [Term] id: CHEBI:6793 name: metaproterenol sulfate relationship: has_functional_parent CHEBI:6792 is_a: CHEBI:38016 [Term] id: CHEBI:31670 name: hexoprenaline sulfate relationship: has_functional_parent CHEBI:37950 is_a: CHEBI:38016 [Term] id: CHEBI:5708 name: hexocyclium methyl sulfate is_a: CHEBI:25990 is_a: CHEBI:38016 is_a: CHEBI:46849 [Term] id: CHEBI:31251 name: bamethan sulfate relationship: has_functional_parent CHEBI:37936 is_a: CHEBI:38016 [Term] id: CHEBI:2550 name: albuterol sulfate relationship: has_functional_parent CHEBI:2549 is_a: CHEBI:38016 [Term] id: CHEBI:38017 name: azaheterocycle sulfate salt synonym: "azaheterocycle sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:8055 name: 5-methylphenazinium methyl sulfate def: "An azaheterocycle sulfate salt that has formula C14H14N2O4S." [] synonym: "5-Methyl phenazine, methyl sulfate salt" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulphate" RELATED [ChemIDplus:] synonym: "Phenazine methosulphate" RELATED [ChemIDplus:] synonym: "Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "5-Methylphenazinium methyl sulphate" RELATED [KEGG COMPOUND:] synonym: "Phenazine methosulfate" RELATED [KEGG COMPOUND:] synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "PMS" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [KEGG COMPOUND:] synonym: "5-Methylphenazine methylsulfate" RELATED [ChemIDplus:] synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGJTUSBYWCRBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:299-11-6 "CAS Registry Number" xref: ChEMBL:203758 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00200 "KEGG COMPOUND" xref: KEGG COMPOUND:299-11-6 "CAS Registry Number" xref: Beilstein:3898869 "Beilstein Registry Number" is_a: CHEBI:38017 is_a: CHEBI:39201 [Term] id: CHEBI:2361 name: abacavir sulfate def: "An azaheterocycle sulfate salt that has formula 2C14H18N6O.H2O4S." [] synonym: "bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Abacavir sulfate" EXACT [KEGG COMPOUND:] synonym: "2C14H18N6O.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHSRBZIJNQHKT-FFKFEZPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:188062-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C08083 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:421707 is_a: CHEBI:38017 [Term] id: CHEBI:5899 name: indinavir sulfate relationship: has_functional_parent CHEBI:44032 is_a: CHEBI:38017 [Term] id: CHEBI:31378 name: cefpirome sulfate relationship: has_functional_parent CHEBI:3503 is_a: CHEBI:38017 [Term] id: CHEBI:34616 name: cefoselis sulfate relationship: has_functional_parent CHEBI:3496 is_a: CHEBI:38017 [Term] id: CHEBI:31283 name: bevonium methyl sulfate is_a: CHEBI:37938 is_a: CHEBI:26151 is_a: CHEBI:38017 [Term] id: CHEBI:31201 name: amezinium methyl sulfate is_a: CHEBI:37921 is_a: CHEBI:38017 [Term] id: CHEBI:38018 name: arylammonium sulfate salt synonym: "arylammonium sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:7516 name: neostigmine methyl sulfate relationship: has_functional_parent CHEBI:7514 relationship: has_role CHEBI:37733 is_a: CHEBI:38018 [Term] id: CHEBI:38019 name: peptide sulfate salt synonym: "peptide sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:3372 name: capreomycin sulfate is_a: CHEBI:3371 is_a: CHEBI:38019 [Term] id: CHEBI:34582 name: bleomycin sulfate is_a: CHEBI:22907 is_a: CHEBI:38019 [Term] id: CHEBI:59674 name: colistin A sulfate def: "The sulfuric acid salt of colistin A." [] synonym: "colistin A sulphate" RELATED [ChEBI:] synonym: "(3S)-3-{[(2S,3R)-2-{[(2S)-4-ammonio-2-{[(6R)-6-methyloctanoyl]amino}butanoyl]amino}-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E1 sulfate" RELATED [ChEBI:] synonym: "C106H210N32O46S5" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C53H100N16O13.5H2O4S/c2*1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4/h2*28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*(H2,1,2,3,4)/t2*30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;;;;;/m11...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVWZNNHCTXSOL-JCRURNCPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38019 [Term] id: CHEBI:59675 name: colistin B sulfate def: "The sulfuric acid salt of colistin B." [] synonym: "polymyxin E2 sulfate" RELATED [ChEBI:] synonym: "colistin B sulphate" RELATED [ChEBI:] synonym: "(3S)-3-{[(2S,3R)-2-({(2S)-4-ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C104H206N32O46S5" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARWLUFSLVSQRNF-WQZLNJOZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38019 [Term] id: CHEBI:52250 name: quinine sulfate def: "A organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio." [] synonym: "Quinine sulfate anhydrous" RELATED [ChemIDplus:] synonym: "Quinine bisulfate" RELATED [ChemIDplus:] synonym: "bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "Quinine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "C40H50N4O8S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RONWGALEIBILOG-VMJVVOMYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:804-63-7 "CAS Registry Number" xref: Beilstein:3582804 "Beilstein Registry Number" xref: DrugBank:DB00468 "DrugBank" xref: Reaxys:3582804 "Reaxys Registry Number" is_a: CHEBI:51337 relationship: has_part CHEBI:15854 relationship: has_role CHEBI:38068 relationship: has_part CHEBI:137041 [Term] id: CHEBI:52251 name: quinine sulfate dihydrate def: "A hydrate that has formula C40H54N4O10S." [] synonym: "bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate" RELATED [ChemIDplus:] synonym: "Qualaquin" RELATED [ChemIDplus:] synonym: "6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)" RELATED [ChemIDplus:] synonym: "C40H54N4O10S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNFLHYOFXQIOW-LPYZJUEESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6119-70-6 "CAS Registry Number" xref: KEGG DRUG:D02262 "KEGG DRUG" xref: Beilstein:6113937 "Beilstein Registry Number" xref: DrugBank:DB00468 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:52250 [Term] id: CHEBI:52727 name: ethyl nile blue A def: "The sulfate salt of ethyl nile blue." [] synonym: "bis[9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H48N6O6S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C22H24N3O.H2O4S/c2*1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;1-5(2,3)4/h2*7-14,23H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCIQONDPJKEQDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52728 [Term] id: CHEBI:55413 name: 4-methylaminophenol sulfate def: "The sulfate salt of 4-methylaminophenol." [] synonym: "Bis(4-hydroxy-N-methylanilinium) sulphate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol sulphate (2:1)" RELATED [ChemIDplus:] synonym: "bis[4-(methylamino)phenol] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Metol" RELATED [ChemIDplus:] synonym: "Paramethylaminophenol sulfate" RELATED [ChemIDplus:] synonym: "4-(methylamino)phenol sulfate (2:1) (salt)" RELATED [ChEBI:] synonym: "p-Methylaminophenol sulfate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenolsulfate" RELATED [ChemIDplus:] synonym: "4-(Methylamino)phenol sulfate" RELATED [ChemIDplus:] synonym: "N-Methyl-p-aminophenol sulfate" RELATED [ChemIDplus:] synonym: "C14H20N2O6S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVNPWFOVUDMGRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1395635 "PubMed citation" xref: Beilstein:3919382 "Beilstein Registry Number" xref: ChemIDplus:55-55-0 "CAS Registry Number" xref: ChEMBL:827023 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:55416 is_a: CHEBI:51337 [Term] id: CHEBI:61351 name: organic tetrafluoroborate salt def: "An organic salt containing tetrafluoroborate as the anionic component." [] synonym: "organic tetrafluoroborate salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:38899 [Term] id: CHEBI:35095 name: 4-(dimethylamino)benzenediazonium tetrafluoroborate def: "An organic tetrafluoroborate salt that has formula C8H10BF4N3." [] synonym: "4-dimethylaminobenzenediazonium fluoroborate" RELATED [ChemIDplus:] synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "DDF" RELATED [KEGG COMPOUND:] synonym: "p-N,N-(Dimethylamino)phenyldiazonium fluoroborate" RELATED [KEGG COMPOUND:] synonym: "C8H10BF4N3" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLSVPEXDCDPIFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24564-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C13681 "KEGG COMPOUND" xref: Beilstein:3795896 "Beilstein Registry Number" xref: KEGG COMPOUND:24564-52-1 "CAS Registry Number" relationship: has_part CHEBI:38898 is_a: CHEBI:61351 [Term] id: CHEBI:61350 name: 1-dodecyl-3-methylimidazolium tetrafluoroborate def: "An organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium." [] synonym: "1-dodecyl-3-methyl-1H-imidazol-3-ium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31BF4N2" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXBLSHGDRZIBJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8374515 "Reaxys Registry Number" xref: ChEMBL:692688 "ChEMBL COMPOUND" is_a: CHEBI:61351 relationship: has_part CHEBI:61349 [Term] id: CHEBI:38188 name: pyridinium salt synonym: "pyridinium salts" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:24868 [Term] id: CHEBI:11222 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium def: "A pyridinium salt that has formula C11H13N4." [] synonym: "Heteropyrithiamine" RELATED [ChEBI:] synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2ccccc2)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPQICHFDXHERAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38188 is_a: CHEBI:38338 [Term] id: CHEBI:41385 name: 2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-\{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino\}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:29347 is_a: CHEBI:38188 [Term] id: CHEBI:39662 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium is_a: CHEBI:38338 is_a: CHEBI:38188 [Term] id: CHEBI:45395 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-2-methylpyridinium is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:38188 [Term] id: CHEBI:43368 name: N(2)-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide is_a: CHEBI:48591 is_a: CHEBI:38188 is_a: CHEBI:24373 is_a: CHEBI:22475 is_a: CHEBI:35358 [Term] id: CHEBI:50240 name: pralidoxime mesylate def: "A pyridinium salt that has formula C8H12N2SO4." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2SO4" RELATED FORMULA [ChEBI:] synonym: "C7H9N2O.CH3SO3" RELATED FORMULA [KEGG DRUG:] synonym: "CS([O-])(=O)=O.C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZYJJGFUIAWNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05590 "KEGG DRUG" xref: DrugBank:DB00733 "DrugBank" xref: KEGG DRUG:154-97-2 "CAS Registry Number" relationship: has_role CHEBI:50241 relationship: has_role CHEBI:38323 is_a: CHEBI:38188 relationship: has_part CHEBI:8354 is_a: CHEBI:38037 [Term] id: CHEBI:32915 name: cetylpyridinium chloride def: "A pyridinium salt that has formula C21H38ClN." [] synonym: "hexadecylpyridinium chloride" RELATED [ChemIDplus:] synonym: "1-hexadecylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hexadecylpyridinium chloride" RELATED [ChemIDplus:] synonym: "1-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "cetylpyridinium chloride anhydrous" RELATED [ChemIDplus:] synonym: "N-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "1-palmitylpyridinium chloride" RELATED [ChemIDplus:] synonym: "C21H38ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMKDRGPMQRFJGP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-03-5 "CAS Registry Number" xref: Wikipedia:Cetylpyridinium_Chloride "Wikipedia" xref: Beilstein:3578606 "Beilstein Registry Number" xref: Gmelin:33016 "Gmelin Registry Number" xref: ChEMBL:149038 "ChEMBL COMPOUND" relationship: has_part CHEBI:32914 is_a: CHEBI:38188 [Term] id: CHEBI:3566 name: cetylpyridinium chloride monohydrate def: "A hydrate that has formula C21H40ClNO." [] synonym: "1-hexadecylpyridinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hexadecylpyridinium chloride monohydrate" RELATED [ChemIDplus:] synonym: "cetylpyridinium chloride monohydrate" EXACT [ChemIDplus:] synonym: "C21H40ClNO" RELATED FORMULA [ChEBI:] synonym: "C21H38N.H2O.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H]O[H].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCRBQADEGXVDL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6004-24-6 "CAS Registry Number" xref: KEGG COMPOUND:6004-24-6 "CAS Registry Number" xref: Gmelin:717786 "Gmelin Registry Number" xref: KEGG COMPOUND:C11307 "KEGG COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:32915 [Term] id: CHEBI:64148 name: oxalate salt def: "An organic salt derived from oxalic acid." [] synonym: "ethanedioate salt" RELATED [ChEBI:] synonym: "oxalate salts" RELATED [ChEBI:] synonym: "ethanedioate salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:64147 name: 5-nonyloxytryptamine oxalate def: "An oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold)." [] synonym: "2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine ethanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(nonyloxy)-1H-indol-3-yl]ethanaminium hydrogen oxalate" RELATED [IUPAC:] synonym: "O-nonylserotonin oxalate" RELATED [ChEBI:] synonym: "2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine oxalate" RELATED [ChEBI:] synonym: "3-(2-aminoethyl)-5-nonyloxyindole oxalate" RELATED [ChEBI:] synonym: "C21H32N2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N2O.C2H2O4/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19;3-1(4)2(5)6/h9-10,14-15,21H,2-8,11-13,20H2,1H3;(H,3,4)(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JORSCLBFSAAOFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7065207 "Reaxys Registry Number" is_a: CHEBI:64148 relationship: has_role CHEBI:35941 relationship: has_part CHEBI:64150 [Term] id: CHEBI:64382 name: organosulfonate salt is_a: CHEBI:24868 [Term] id: CHEBI:38037 name: methanesulfonate salt synonym: "methanesulfonate salts" RELATED [ChEBI:] synonym: "mesylate salt" RELATED [ChEBI:] synonym: "mesylate salts" RELATED [ChEBI:] is_a: CHEBI:48544 is_a: CHEBI:64382 [Term] id: CHEBI:34502 name: dihydroergocornine mesylate def: "The methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia." [] synonym: "9,10-dihydroergocornine mesylate" RELATED [ChEBI:] synonym: "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroergocornine methanesulfonate" RELATED [ChEBI:] synonym: "C32H45N5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOOWRCRLTSXSAV-GSZJWLEYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14053 "KEGG COMPOUND" xref: KEGG COMPOUND:14271-04-6 "CAS Registry Number" xref: Beilstein:3894834 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:4820 is_a: CHEBI:38037 relationship: has_part CHEBI:59909 [Term] id: CHEBI:34706 name: ergoloid mesylate def: "A mixture of hydrogenated ergot alkaloids consisting of the methanesulfonic acid salts of dihydroergocornine (R = CHMe2), dihydroergocristine (R = CH2Ph), and alpha- and beta-dihydroergocryptine (R = CH2CHMe2 and CH(Me)Et, respectively). It is used for the symptomatic treatment of mild to moderate dementia in the elderly, although its value is not established." [] synonym: "dihydrogenated ergot alkaloids" RELATED [ChEBI:] synonym: "Dihydroergotoxine mesylate" RELATED [KEGG COMPOUND:] synonym: "co-dergocrine mesilate" RELATED [ChEBI:] synonym: "hydrogenated ergot alkaloids" RELATED [ChEBI:] synonym: "codergocrine mesilate" RELATED [ChEBI:] synonym: "dihydroergotoxine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "ergoloid methanesulfonate" RELATED [ChEBI:] synonym: "co-dergocrine methanesulfonate" RELATED [ChEBI:] synonym: "ergoloid methanesulfonates" RELATED [ChEBI:] synonym: "ergoloid mesylates" RELATED [ChEBI:] synonym: "Dihydroergotoxine mesilate" RELATED [KEGG COMPOUND:] synonym: "Ergoloid mesylates" RELATED [KEGG COMPOUND:] synonym: "codergocrine methanesulfonate" RELATED [ChEBI:] synonym: "co-dergocrine mesylate" RELATED [ChEBI:] synonym: "dihydroergotoxine methanesulfonate" RELATED [ChemIDplus:] synonym: "codergocrine mesylate" RELATED [ChEBI:] synonym: "dihydroergotoxine methanesulfonates" RELATED [ChEBI:] synonym: "C29H38N5O8SR" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C14055 "KEGG COMPOUND" xref: KEGG COMPOUND:8067-24-1 "CAS Registry Number" xref: KEGG DRUG:D02268 "KEGG DRUG" xref: Beilstein:8896265 "Beilstein Registry Number" xref: ChemIDplus:8067-24-1 "CAS Registry Number" xref: DrugBank:DB01049 "DrugBank" is_a: CHEBI:38037 relationship: has_part CHEBI:34502 relationship: has_part CHEBI:31490 relationship: has_part CHEBI:31487 relationship: has_part CHEBI:34704 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35620 [Term] id: CHEBI:24624 name: hycanthone methanesulfonate relationship: has_role CHEBI:22333 is_a: CHEBI:38037 [Term] id: CHEBI:3182 name: bromocriptine methanesulfonate def: "A methanesulfonate salt that has formula C33H44BrN5O8S." [] synonym: "Parlodel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-bromo-alpha-ergocryptine mesylate" RELATED [ChemIDplus:] synonym: "bromocriptine mesylate" RELATED [ChemIDplus:] synonym: "bromocriptine mesilate" RELATED [KEGG DRUG:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate" RELATED [IUPAC:] synonym: "Pravidel" RELATED BRAND_NAME [ChemIDplus:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H44BrN5O8S" RELATED FORMULA [ChEBI:] synonym: "C32H40BrN5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOJMTMIRQRDZMT-GSPXQYRGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6048116 "Beilstein Registry Number" xref: KEGG DRUG:D00780 "KEGG DRUG" xref: ChEMBL:774454 "ChEMBL COMPOUND" xref: ChemIDplus:22260-51-1 "CAS Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:3181 relationship: has_role CHEBI:48407 [Term] id: CHEBI:31347 name: camostat methanesulfonate is_a: CHEBI:24436 is_a: CHEBI:38037 [Term] id: CHEBI:4683 name: dolasetron methanesulfonate is_a: CHEBI:38037 relationship: has_functional_parent CHEBI:4682 [Term] id: CHEBI:31641 name: gabexate methanesulfonate is_a: CHEBI:38037 is_a: CHEBI:24436 is_a: CHEBI:36054 [Term] id: CHEBI:31890 name: nafamostat methanesulfonate is_a: CHEBI:38037 is_a: CHEBI:24436 is_a: CHEBI:36054 [Term] id: CHEBI:34932 name: prochlorperazine methanesulfonate def: "A methanesulfonate salt that has formula C20H24ClN3S.CH4O3S." [] synonym: "Prochlorperazine methanesulfonate" EXACT [KEGG COMPOUND:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Prochlorperazine mesilate" RELATED [KEGG COMPOUND:] synonym: "Prochlorperazine mesylate" RELATED [KEGG COMPOUND:] synonym: "Prochlorperazine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "C20H24ClN3S.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=BTOOUKJFDLARFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00433 "DrugBank" xref: KEGG DRUG:D02022 "KEGG DRUG" xref: ChemIDplus:51888-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C13524 "KEGG COMPOUND" is_a: CHEBI:38037 relationship: has_part CHEBI:8435 [Term] id: CHEBI:31499 name: dimethothiazine mesylate is_a: CHEBI:38093 is_a: CHEBI:35358 is_a: CHEBI:38037 [Term] id: CHEBI:48409 name: eprosartan methanesulfonate def: "A methanesulfonate salt that has formula C24H28N2O7S2." [] synonym: "(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate" RELATED [ChemIDplus:] synonym: "Teveten" RELATED BRAND_NAME [KEGG DRUG:] synonym: "eprosartan mesylate" RELATED [ChemIDplus:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate" RELATED [ChemIDplus:] synonym: "C24H28N2O7S2" RELATED FORMULA [ChEBI:] synonym: "C23H24N2O4S.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "CS(O)(=O)=O.CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;" RELATED InChI [ChEBI:] synonym: "InChIKey=DJSLTDBPKHORNY-XMMWENQYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02082 "KEGG DRUG" xref: Beilstein:9889741 "Beilstein Registry Number" xref: ChemIDplus:144143-96-4 "CAS Registry Number" xref: ChEMBL:774938 "ChEMBL COMPOUND" relationship: has_role CHEBI:35674 relationship: has_part CHEBI:4814 is_a: CHEBI:38037 [Term] id: CHEBI:31690 name: imatinib methanesulfonate def: "A methanesulfonate salt that has formula C30H35N7O4S." [] synonym: "imatinib methansulfonate" RELATED [DrugBank:] synonym: "Glivec" RELATED BRAND_NAME [DrugBank:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "imatinib mesylate" RELATED [KEGG DRUG:] synonym: "Gleevec" RELATED BRAND_NAME [DrugBank:] synonym: "imatinib mesilate" RELATED INN [DrugBank:] synonym: "C30H35N7O4S" RELATED FORMULA [ChEBI:] synonym: "C29H31N7O.CH4O3S" RELATED FORMULA [KEGG DRUG:] synonym: "CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YLMAHDNUQAMNNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00619 "DrugBank" xref: Beilstein:10229624 "Beilstein Registry Number" xref: ChemIDplus:220127-57-1 "CAS Registry Number" xref: ChEMBL:585100 "ChEMBL COMPOUND" xref: Patent:WO9903854 "Patent" xref: Patent:WO2004106326 "Patent" xref: KEGG DRUG:D01441 "KEGG DRUG" xref: KEGG DRUG:220127-57-1 "CAS Registry Number" relationship: has_part CHEBI:45783 relationship: has_role CHEBI:35610 is_a: CHEBI:38037 [Term] id: CHEBI:50194 name: pefloxacin mesylate def: "A methanesulfonate salt that has formula C17H20FN3O3.CH4SO3." [] synonym: "Pefloxacin methanesulfonate" RELATED [DrugBank:] synonym: "Perti" RELATED BRAND_NAME [ChEBI:] synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "pefloxacin mesilate" RELATED INN [ChEBI:] synonym: "C17H20FN3O3.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C18H24FN3SO6" RELATED FORMULA [ChEBI:] synonym: "[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=HQQSBEDKMRHYME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4092574 "Beilstein Registry Number" xref: ChEMBL:952448 "ChEMBL COMPOUND" xref: KEGG DRUG:D02307 "KEGG DRUG" xref: DrugBank:DB00487 "DrugBank" xref: ChemIDplus:70458-95-6 "CAS Registry Number" relationship: has_role CHEBI:36047 relationship: has_part CHEBI:50199 is_a: CHEBI:38037 [Term] id: CHEBI:31460 name: desferrioxamine B mesylate def: "A methanesulfonate salt that has formula C26H52N6SO11." [] synonym: "Desferrioxamine mesylate" RELATED [ChemIDplus:] synonym: "Desferin" RELATED BRAND_NAME [DrugBank:] synonym: "Deferoxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "Deferoxamine mesylate" RELATED [ChemIDplus:] synonym: "Desferrioxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Desferal" RELATED BRAND_NAME [DrugBank:] synonym: "Deferoxamine B mesylate" RELATED [ChemIDplus:] synonym: "C26H52N6SO11" RELATED FORMULA [ChEBI:] synonym: "C25H48N6O8.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDDIJAWJANBQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01186 "KEGG DRUG" xref: ChEMBL:330444 "ChEMBL COMPOUND" xref: Beilstein:6047788 "Beilstein Registry Number" xref: DrugBank:DB00746 "DrugBank" xref: ChemIDplus:138-14-7 "CAS Registry Number" relationship: has_role CHEBI:38157 relationship: has_role CHEBI:50247 relationship: has_part CHEBI:4356 is_a: CHEBI:38037 [Term] id: CHEBI:4709 name: doxazosin mesylate def: "A methanesulfonate salt that has formula C23H25N5O5.CH4SO3." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H25N5O5.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=VJECBOKJABCYMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77883-43-3 "CAS Registry Number" xref: KEGG DRUG:D00608 "KEGG DRUG" xref: ChEMBL:774512 "ChEMBL COMPOUND" xref: DrugBank:DB00590 "DrugBank" is_a: CHEBI:38037 relationship: has_part CHEBI:4708 [Term] id: CHEBI:51484 name: Alexa Fluor 430 def: "A chromenone that has formula C32H42F3N3O9S." [] synonym: "Alexa Fluor 430 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "N,N-diethylethanaminium [9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42F3N3O9S" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27F3N2O9S.C6H15N/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33;1-4-7(5-2)6-3/h10-13H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEJVZSAYICGDCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38037 is_a: CHEBI:38445 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:45791 relationship: has_part CHEBI:52791 [Term] id: CHEBI:53749 name: gemifloxacin mesylate def: "The mesylate salt of gemifloxacin." [] synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24FN5O7S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYMVSQRGZEYAX-CWUUNJJBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:210353-53-0 "CAS Registry Number" xref: ChemIDplus:210353-53-0 "CAS Registry Number" xref: ChEMBL:774572 "ChEMBL COMPOUND" xref: DrugBank:DB01155 "DrugBank" xref: KEGG DRUG:D02471 "KEGG DRUG" xref: Beilstein:9176911 "Beilstein Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:101853 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:53559 [Term] id: CHEBI:53757 name: ziprasidone mesylate trihydrate def: "The methanesulfonate trihydrate salt of ziprasidone." [] synonym: "Ziprasidone mesylate hydrate" RELATED [KEGG DRUG:] synonym: "Ziprasidone mesylate" RELATED [KEGG DRUG:] synonym: "C22H31ClN4O7S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLQZEFFFIUHSJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:199191-69-0 "CAS Registry Number" xref: ChemIDplus:199191-69-0 "CAS Registry Number" xref: KEGG DRUG:D02100 "KEGG DRUG" xref: DrugBank:DB00246 "DrugBank" is_a: CHEBI:35505 is_a: CHEBI:38037 relationship: has_part CHEBI:10119 [Term] id: CHEBI:53779 name: almitrine dimesylate alt_id: CHEBI:233800 def: "The dimethanesulfonate salt of almitrine." [] synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Almitrine bismesylate" RELATED [DrugBank:] synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate" RELATED [ChemIDplus:] synonym: "6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "Almitrine mesylate" RELATED [KEGG DRUG:] synonym: "Almitrine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "C28H37F2N7O6S2" RELATED FORMULA [ChEBI:] synonym: "C26H29F2N7.(CH4SO3)2" RELATED FORMULA [KEGG DRUG:] synonym: "CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=MRDBGMJEPGXQHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5473183 "Beilstein Registry Number" xref: KEGG DRUG:D02822 "KEGG DRUG" xref: DrugBank:DB01430 "DrugBank" xref: ChemIDplus:29608-49-9 "CAS Registry Number" xref: KEGG DRUG:29608-49-9 "CAS Registry Number" xref: ChEMBL:1352353 "PubMed citation" is_a: CHEBI:38037 relationship: has_part CHEBI:53778 relationship: has_role CHEBI:35337 [Term] id: CHEBI:3134 name: bitolterol mesylate def: "The methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." [] synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate" RELATED [ChemIDplus:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium mesylate" RELATED [ChEBI:] synonym: "bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bitolterol mesilate" RELATED [KEGG DRUG:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate methanesulfonate" RELATED [ChEBI:] synonym: "bitolterol mesilat" RELATED [ChemIDplus:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774356 "ChEMBL COMPOUND" xref: KEGG DRUG:D00684 "KEGG DRUG" xref: Beilstein:4103660 "Beilstein Registry Number" xref: DrugBank:DB00901 "DrugBank" xref: ChemIDplus:30392-41-7 "CAS Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:3133 is_a: CHEBI:33308 is_a: CHEBI:51307 is_a: CHEBI:35681 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35522 [Term] id: CHEBI:59190 name: (R)-bitolterol mesylate def: "The methanesulfonate salt of (R)-bitolterol." [] synonym: "(R)-bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "(R)-bitolterol mesilate" RELATED [ChEBI:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "N-[(2R)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-bitolterol mesilat" RELATED [ChEBI:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-BQAIUKQQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3134 relationship: is_enantiomer_of CHEBI:59191 [Term] id: CHEBI:59191 name: (S)-bitolterol mesylate def: "The methanesulfonate salt of (S)-bitolterol." [] synonym: "N-[(2S)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] synonym: "(S)-bitolterol mesilate" RELATED [ChEBI:] synonym: "(S)-bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "(S)-bitolterol mesilat" RELATED [ChEBI:] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-GNAFDRTKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3134 relationship: is_enantiomer_of CHEBI:59190 [Term] id: CHEBI:3049 name: benzatropine mesylate def: "The methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." [] synonym: "benzatropine methanesulfonate" RELATED [ChemIDplus:] synonym: "3-diphenylmethoxytropane mesylate" RELATED [ChemIDplus:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate" RELATED [ChEBI:] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "benztropine methanesulfonate" RELATED [ChEBI:] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate" RELATED [IUPAC:] synonym: "3alpha-(diphenylmethoxy)tropane methanesulfonate" RELATED [ChEBI:] synonym: "tropine benzohydryl ether methanesulphonate" RELATED [ChEBI:] synonym: "benztropine mesylate" RELATED [KEGG DRUG:] synonym: "3endo-benzhydryloxytropane mesylate" RELATED [ChEBI:] synonym: "3alpha-(diphenylmethoxy)tropane mesylate" RELATED [ChEBI:] synonym: "tropine benzohydryl ether mesylate" RELATED [ChEBI:] synonym: "benztropine mesilate" RELATED [KEGG DRUG:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate" RELATED [ChEBI:] synonym: "3-diphenylmethoxytropane methanesulfonate" RELATED [ChemIDplus:] synonym: "3endo-benzhydryloxytropane methanesulphonate" RELATED [ChEBI:] synonym: "C22H29NO4S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;" RELATED InChI [ChEBI:] synonym: "InChIKey=CPFJLLXFNPCTDW-BWSPSPBFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132-17-2 "CAS Registry Number" xref: KEGG DRUG:132-17-2 "CAS Registry Number" xref: Beilstein:3826475 "Beilstein Registry Number" xref: KEGG DRUG:D00778 "KEGG DRUG" xref: Patent:US2595405 "Patent" xref: ChEMBL:774334 "ChEMBL COMPOUND" xref: DrugBank:DB00245 "DrugBank" is_a: CHEBI:38037 relationship: has_part CHEBI:3048 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:50370 [Term] id: CHEBI:4379 name: delavirdine mesylate alt_id: CHEBI:605091 alt_id: CHEBI:185233 def: "The monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection." [] synonym: "Delavirdine mesilate" RELATED [KEGG COMPOUND:] synonym: "N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "delavirdine mesilate" RELATED INN [ChEBI:] synonym: "delavirdine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "Delavirdine mesylate" EXACT [KEGG COMPOUND:] synonym: "1-(3-(isopropylamino)-2-pyridyl)-4-((5-methanesulfonamidoindol-2-yl)carbonyl)piperazine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "delavirdine methanesulfonate" RELATED [ChEBI:] synonym: "DELAVIRDINE MESYLATE" EXACT [ChEMBL:] synonym: "N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; compound with methanesulfonic acid" RELATED [ChEMBL:] synonym: "C23H32N6O6S2" RELATED FORMULA [ChEBI:] synonym: "C23H32N6O6S2" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=MEPNHSOMXMALDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:147221-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C08087 "KEGG COMPOUND" xref: ChemIDplus:147221-93-0 "CAS Registry Number" xref: Beilstein:7617470 "Beilstein Registry Number" xref: KEGG DRUG:D00895 "KEGG DRUG" is_a: CHEBI:38037 relationship: has_part CHEBI:119573 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:53756 [Term] id: CHEBI:59756 name: dihydroergotamine mesylate def: "The methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension." [] synonym: "9,10-dihydroergotamine methanesulfonate" RELATED [ChEBI:] synonym: "dihydroergotamine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "dihydroergotamine mesilate" RELATED [ChemIDplus:] synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate" RELATED [ChEBI:] synonym: "dihydroergotamine methanesulfonate" RELATED [ChemIDplus:] synonym: "9,10-dihydroergotamine mesylate" RELATED [ChemIDplus:] synonym: "C34H41N5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00320 "DrugBank" xref: ChEMBL:774468 "ChEMBL COMPOUND" xref: KEGG DRUG:D02211 "KEGG DRUG" xref: KEGG DRUG:6190-39-2 "CAS Registry Number" xref: Beilstein:3895588 "Beilstein Registry Number" xref: ChemIDplus:6190-39-2 "CAS Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:4562 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50514 [Term] id: CHEBI:31490 name: dihydroergocristine mesylate def: "The methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia." [] synonym: "9,10-dihydroergocristine mesilate" RELATED [ChEBI:] synonym: "Dihydroergocristine mesylate" EXACT [KEGG COMPOUND:] synonym: "9,10-dihydroergocristine methanesulfonate" RELATED [ChemIDplus:] synonym: "dihydroergocristine mesilate" RELATED [ChEBI:] synonym: "5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate" RELATED [KEGG COMPOUND:] synonym: "9,10-dihydroergocristine mesylate" RELATED [ChEBI:] synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroergocristinmesilat" RELATED [ChemIDplus:] synonym: "C36H45N5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPXACGZWWVIDGR-SPZWACKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07833 "KEGG DRUG" xref: KEGG COMPOUND:C13168 "KEGG COMPOUND" xref: KEGG COMPOUND:24730-10-7 "CAS Registry Number" xref: Beilstein:3896115 "Beilstein Registry Number" xref: ChEMBL:804818 "ChEMBL COMPOUND" xref: ChemIDplus:24730-10-7 "CAS Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:59912 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:37890 [Term] id: CHEBI:31487 name: dihydro-alpha-ergocryptine mesylate def: "The methanesulfonic acid salt of dihydro-alpha-ergocryptine." [] synonym: "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydro-alpha-ergocryptine methanesulfonate" RELATED [ChEBI:] synonym: "9,10-dihydro-alpha-ergocryptine mesylate" RELATED [ChEBI:] synonym: "Dihydro-alpha-ergocryptine mesylate" EXACT [KEGG COMPOUND:] synonym: "9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate" RELATED [KEGG COMPOUND:] synonym: "dihydro-alpha-ergocryptine methanesulfonate" RELATED [ChEBI:] synonym: "C33H47N5O8S" RELATED FORMULA [ChEBI:] synonym: "C32H43N5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZGKQIBPZOZAKF-PJLVGBPESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14271-05-7 "CAS Registry Number" xref: ChemIDplus:14271-05-7 "CAS Registry Number" xref: Beilstein:3894872 "Beilstein Registry Number" xref: KEGG COMPOUND:C13167 "KEGG COMPOUND" is_a: CHEBI:38037 relationship: has_part CHEBI:59919 [Term] id: CHEBI:34704 name: dihydro-beta-ergocryptine mesylate def: "The methanesulfonic acid salt of dihydro-beta-ergocryptine." [] synonym: "Dihydro-beta-ergocryptine mesylate" EXACT [KEGG COMPOUND:] synonym: "9,10-dihydro-beta-ergocryptine mesylate" RELATED [ChEBI:] synonym: "dihydro-beta-ergocryptine methanesulfonate" RELATED [ChEBI:] synonym: "9,10-dihydro-beta-ergocryptine methanesulfonate" RELATED [ChEBI:] synonym: "C33H47N5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKEUOHBRJUALFI-LWPOTHECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14054 "KEGG COMPOUND" xref: Beilstein:8606672 "Beilstein Registry Number" xref: KEGG COMPOUND:65914-79-6 "CAS Registry Number" is_a: CHEBI:38037 relationship: has_part CHEBI:59925 [Term] id: CHEBI:8021 name: pergolide mesylate def: "A methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction." [] synonym: "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium methanesulfonate" RELATED [IUPAC:] synonym: "Pergolide mesilate" RELATED [KEGG DRUG:] synonym: "Permax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "pergolide methanesulfonate" RELATED [ChEBI:] synonym: "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "pergolide monomethanesulfonate" RELATED [ChEBI:] synonym: "pergolide monomesylate" RELATED [ChEBI:] synonym: "C20H30N2O3S2" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWCVGPLTGZWHGS-ZORIOUSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8748627 "PubMed citation" xref: ChEMBL:349814 "ChEMBL COMPOUND" xref: ChemIDplus:66104-23-2 "CAS Registry Number" xref: KEGG DRUG:66104-23-2 "CAS Registry Number" xref: Reaxys:5698117 "Reaxys Registry Number" xref: DrugBank:DB01186 "DrugBank" xref: CiteXplore:6889702 "PubMed citation" xref: KEGG DRUG:D00502 "KEGG DRUG" is_a: CHEBI:38037 relationship: has_part CHEBI:63706 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:51065 [Term] id: CHEBI:63881 name: ethylammonium methanesulfonate def: "An organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine." [] synonym: "ethanaminium mesylate" RELATED [ChEBI:] synonym: "ethanaminium methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanammonium mesylate" RELATED [ChEBI:] synonym: "ethylamine methanesulfonic acid salt" RELATED [ChEBI:] synonym: "C3H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N.CH4O3S/c1-2-3;1-5(2,3)4/h2-3H2,1H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATWDUWYFCBVNET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38037 relationship: has_part CHEBI:566789 [Term] id: CHEBI:3173 name: bretylium tosylate def: "The tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." [] synonym: "tosilato de bretilio" RELATED INN [ChemIDplus:] synonym: "N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate" RELATED [ChemIDplus:] synonym: "(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate" RELATED [ChemIDplus:] synonym: "tosilate de bretylium" RELATED INN [ChemIDplus:] synonym: "(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate" RELATED [ChEBI:] synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bretylii tosilas" RELATED [ChemIDplus:] synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate" RELATED [ChemIDplus:] synonym: "dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate" RELATED [ChemIDplus:] synonym: "(2-bromobenzyl)ethyldimethylammonium tosylate" RELATED [ChEBI:] synonym: "C18H24BrNO3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWNWTZZBKCOPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5702258 "Beilstein Registry Number" xref: KEGG DRUG:D00645 "KEGG DRUG" xref: DrugBank:DB01158 "DrugBank" xref: ChEMBL:724251 "ChEMBL COMPOUND" xref: ChemIDplus:61-75-6 "CAS Registry Number" xref: Patent:US3038004 "Patent" is_a: CHEBI:35273 relationship: has_part CHEBI:3172 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 is_a: CHEBI:64382 [Term] id: CHEBI:32033 name: potassium 4-hydroxy-3-methoxybenzenesulfonate is_a: CHEBI:64382 [Term] id: CHEBI:32137 name: sodium 3-ethyl-7-isopropylazulene-1-sulfonate is_a: CHEBI:38096 is_a: CHEBI:64382 [Term] id: CHEBI:50928 name: sorafenib tosylate def: "An organosulfonate salt that has formula C21H16ClF3N4O3.C7H8O3S." [] synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "Nexavar" RELATED BRAND_NAME [DrugBank:] synonym: "C21H16ClF3N4O3.C7H8O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C28H24ClF3N4O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVDHYUQIDRJSTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00398 "DrugBank" xref: ChEMBL:774436 "ChEMBL COMPOUND" xref: ChemIDplus:475207-59-1 "CAS Registry Number" relationship: has_part CHEBI:50924 is_a: CHEBI:64382 [Term] id: CHEBI:32170 name: sultamicillin tosylate def: "An organosulfonate salt that has formula C25H30N4O9S2.C7H8O3S." [] synonym: "Sultamicillin tosylate" EXACT [KEGG COMPOUND:] synonym: "Sultamicillin tosilate" RELATED [KEGG COMPOUND:] synonym: "C25H30N4O9S2.C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H38N4O12S3" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFCSPKNZHGIDQM-CGAOXQFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:83105-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C13129 "KEGG COMPOUND" relationship: has_part CHEBI:51770 is_a: CHEBI:64382 [Term] id: CHEBI:2669 name: amlodipine benzenesulfonate def: "The benzenesulfonate salt of amlodipine." [] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "Amlodipine besylate" RELATED [KEGG DRUG:] synonym: "Amlodipine besilate" RELATED [KEGG DRUG:] synonym: "C20H25ClN2O5.C6H6O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C26H31ClN2O8S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBWCRDSRKPIDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00615 "KEGG DRUG" xref: Beilstein:8378713 "Beilstein Registry Number" xref: ChemIDplus:111470-99-6 "CAS Registry Number" xref: ChEMBL:774353 "ChEMBL COMPOUND" xref: KEGG DRUG:111470-99-6 "CAS Registry Number" xref: DrugBank:DB00381 "DrugBank" relationship: has_part CHEBI:2668 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35674 is_a: CHEBI:64382 [Term] id: CHEBI:3721 name: cisatracurium besylate def: "The (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia." [] synonym: "(1R,1'R,2R,2'R)-atracurium besylate" RELATED [ChEBI:] synonym: "cisatracurium besilate" RELATED [ChEBI:] synonym: "cisatracurium dibenzenesulfonate" RELATED [ChEBI:] synonym: "(1R-cis,1'R-cis)-atracurium besylate" RELATED [ChEBI:] synonym: "(1R,1'R,2R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" RELATED [ChEBI:] synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-DONVQRBFSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO9200965 "Patent" xref: ChemIDplus:96946-42-8 "CAS Registry Number" xref: ChEMBL:774592 "ChEMBL COMPOUND" xref: KEGG DRUG:D00759 "KEGG DRUG" xref: KEGG DRUG:96946-42-8 "CAS Registry Number" xref: DrugBank:DB00565 "DrugBank" is_a: CHEBI:35273 relationship: has_role CHEBI:51371 is_a: CHEBI:2915 relationship: has_role CHEBI:48878 is_a: CHEBI:64382 [Term] id: CHEBI:6781 name: mesoridazine besylate def: "The benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid." [] synonym: "10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:] synonym: "(+-)-10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:] synonym: "mesoridazine benzenesulfonate" RELATED [ChemIDplus:] synonym: "Serentil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lidanil" RELATED BRAND_NAME [ChEBI:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Serentil" RELATED BRAND_NAME [ChEBI:] synonym: "mesoridazine monobenzenesulfonate" RELATED [ChEBI:] synonym: "thioridazine-2-sulfoxide besylate" RELATED [ChEBI:] synonym: "Lidanar" RELATED BRAND_NAME [ChEBI:] synonym: "NC 123" RELATED [ChemIDplus:] synonym: "C27H32N2O4S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CRJHBCPQHRVYBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00933 "DrugBank" xref: ChEMBL:775003 "ChEMBL COMPOUND" xref: KEGG DRUG:D00795 "KEGG DRUG" xref: KEGG DRUG:32672-69-8 "CAS Registry Number" xref: ChemIDplus:32672-69-8 "CAS Registry Number" xref: Reaxys:4121451 "Reaxys Registry Number" relationship: has_part CHEBI:6780 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 is_a: CHEBI:64382 [Term] id: CHEBI:2915 name: atracurium besylate def: "The bisbenzenesulfonate salt of atracurium." [] synonym: "atracurii besilas" RELATED INN [ChemIDplus:] synonym: "besilate d'atracurium" RELATED INN [ChemIDplus:] synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "besilato de atracurio" RELATED INN [ChemIDplus:] synonym: "atracurium besilate" RELATED INN [KEGG DRUG:] synonym: "C53H72N2O12.(C6H5O3S)2" RELATED FORMULA [KEGG DRUG:] synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00732 "DrugBank" xref: KEGG DRUG:64228-81-5 "CAS Registry Number" xref: KEGG DRUG:D00758 "KEGG DRUG" xref: ChemIDplus:64228-81-5 "CAS Registry Number" xref: Patent:DE2655883 "Patent" xref: Patent:US4179507 "Patent" xref: Beilstein:3535417 "Beilstein Registry Number" xref: ChEMBL:774478 "ChEMBL COMPOUND" relationship: has_part CHEBI:2914 relationship: has_role CHEBI:48878 relationship: has_role CHEBI:51371 is_a: CHEBI:35273 is_a: CHEBI:64382 [Term] id: CHEBI:7977 name: pentamidine isethionate def: "An organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid." [] synonym: "4,4'-Diamidino-alpha,omega-diphenoxypentane isethionate" RELATED [ChemIDplus:] synonym: "Pentamidine diisethionate" RELATED [ChemIDplus:] synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethylsulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium) bis(2-hydroxyethanesulfonate)" RELATED [IUPAC:] synonym: "4,4'-Diamidinodiphenoxypentane di(beta-hydroxyethanesulfonate)" RELATED [ChemIDplus:] synonym: "4,4'-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate)" RELATED [ChemIDplus:] synonym: "4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)" RELATED [ChemIDplus:] synonym: "p,p'-(Pentamethylenedioxy)dibenzamidine bis(beta-hydroxyethanesulfonate)" RELATED [ChemIDplus:] synonym: "C23H36N4O10S2" RELATED FORMULA [ChEBI:] synonym: "OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=YBVNFKZSMZGRAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22271285 "PubMed citation" xref: CiteXplore:19208882 "PubMed citation" xref: CiteXplore:19125672 "PubMed citation" xref: ChemIDplus:140-64-7 "CAS Registry Number" xref: CiteXplore:22281895 "PubMed citation" xref: CiteXplore:18349360 "PubMed citation" xref: CiteXplore:18155842 "PubMed citation" xref: CiteXplore:18408970 "PubMed citation" xref: Reaxys:4286775 "Reaxys Registry Number" xref: CiteXplore:1589716 "PubMed citation" xref: KEGG DRUG:140-64-7 "CAS Registry Number" xref: CiteXplore:19126051 "PubMed citation" xref: CiteXplore:18509543 "PubMed citation" xref: CiteXplore:19361701 "PubMed citation" xref: KEGG DRUG:D00834 "KEGG DRUG" xref: ChEMBL:414132 "ChEMBL COMPOUND" xref: DrugBank:DB00738 "DrugBank" xref: CiteXplore:19356780 "PubMed citation" xref: CiteXplore:18833075 "PubMed citation" is_a: CHEBI:64382 relationship: has_role CHEBI:36335 relationship: has_part CHEBI:64383 [Term] id: CHEBI:35479 name: alkali metal salt synonym: "alkali metal salts" RELATED [ChEBI:] is_a: CHEBI:33296 is_a: CHEBI:24866 [Term] id: CHEBI:35478 name: lithium salt synonym: "lithium salts" RELATED [ChEBI:] synonym: "Lithiumsalze" RELATED [ChEBI:] synonym: "Lithiumsalz" RELATED [ChEBI:] is_a: CHEBI:33298 is_a: CHEBI:35479 [Term] id: CHEBI:6504 name: lithium carbonate def: "A carbonate salt that has formula CO3.2Li." [] synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus:] synonym: "Li2CO3" RELATED [IUPAC:] synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:] synonym: "dilithium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:] synonym: "CLi2O3" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XGZVUEUWXADBQD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:554-13-2 "CAS Registry Number" xref: Beilstein:3999191 "Beilstein Registry Number" xref: Wikipedia:Lithium_Carbonate "Wikipedia" xref: KEGG COMPOUND:C07964 "KEGG COMPOUND" xref: Gmelin:23965 "Gmelin Registry Number" xref: Gmelin:1123452 "Gmelin Registry Number" xref: ChemIDplus:554-13-2 "CAS Registry Number" xref: KEGG COMPOUND:554-13-2 "CAS Registry Number" xref: ChEMBL:774777 "ChEMBL COMPOUND" relationship: has_role CHEBI:35477 is_a: CHEBI:35478 is_a: CHEBI:46721 [Term] id: CHEBI:30142 name: lithium tetrahydroaluminate def: "A lithium salt that has formula AlH4Li." [] synonym: "Li[AlH4]" RELATED [ChEBI:] synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:] synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium tetrahydroaluminate(1-)" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminohydride" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminum hydride" RELATED [ChemIDplus:] synonym: "AlH4Li" RELATED FORMULA [ChEBI:] synonym: "[Li+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.Li.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCZDCIYGECBNKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16853-85-3 "CAS Registry Number" xref: NIST Chemistry WebBook:16853-85-3 "CAS Registry Number" xref: Gmelin:13167 "Gmelin Registry Number" is_a: CHEBI:35478 [Term] id: CHEBI:30525 name: lithium nitride def: "A nitride that has formula Li3N." [] synonym: "lithium nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "[NLi3]" RELATED [MolBase:] synonym: "trilithium nitride" RELATED [ChemIDplus:] synonym: "Li3N" RELATED [IUPAC:] synonym: "Li3N" RELATED FORMULA [ChEBI:] synonym: "[Li]N([Li])[Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Li.N" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBFBDSKYCUNPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1156 "Gmelin Registry Number" xref: ChemIDplus:26134-62-3 "CAS Registry Number" xref: NIST Chemistry WebBook:26134-62-3 "CAS Registry Number" xref: MolBase:963 "MolBase" is_a: CHEBI:35478 is_a: CHEBI:50882 [Term] id: CHEBI:51753 name: Alexa Fluor 480 def: "A fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "trilithium 2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11Li3N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGTRJJRCUQAQLU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:38835 is_a: CHEBI:35478 relationship: has_functional_parent CHEBI:42492 relationship: has_part CHEBI:52790 [Term] id: CHEBI:52661 name: Alexa Fluor 488 def: "A fluorescent dye of absorption wavelength 495 nm and emission wavelength 519 nm, derived from a 3,6-diaminoxanthenium-4,5-disulfate." [] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 is_a: CHEBI:35478 is_a: CHEBI:33554 [Term] id: CHEBI:52662 name: Alexa Fluor 488 para-isomer def: "The 6-isomer of Alexa Fluor 488." [] synonym: "dilithium 4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYQZGOKWZWMNPJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52953 [Term] id: CHEBI:52663 name: Alexa Fluor 488 meta-isomer def: "The 5-isomer of Alexa-Fluor 488." [] synonym: "dilithium 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLDZEZAAVSPZBP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 relationship: has_part CHEBI:52954 [Term] id: CHEBI:63315 name: lithium nitrate def: "The inorganic nitrate salt of lithium." [] synonym: "Nitric acid, lithium salt" RELATED [ChemIDplus:] synonym: "Nitric acid, lithium salt (1:1)" RELATED [ChemIDplus:] synonym: "lithium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "LiNO3" RELATED [ChEBI:] synonym: "LiNO3" RELATED FORMULA [ChEBI:] synonym: "[Li+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIPYXGDZVMZOAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15950616 "Reaxys Registry Number" xref: Reaxys:16824822 "Reaxys Registry Number" xref: ChemIDplus:7790-69-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-69-4 "CAS Registry Number" xref: Wikipedia:Lithium_nitrate "Wikipedia" xref: CiteXplore:21103585 "PubMed citation" is_a: CHEBI:51084 is_a: CHEBI:35478 relationship: has_role CHEBI:63248 [Term] id: CHEBI:64735 name: lithium citrate (anhydrous) def: "A lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression." [] synonym: "trilithium citrate" RELATED [ChemIDplus:] synonym: "trilithium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium citrate (anh.)" RELATED [ChEBI:] synonym: "citric acid, trilithium salt" RELATED [ChemIDplus:] synonym: "anh. lithium citrate" RELATED [ChEBI:] synonym: "lithium citrate" RELATED [ChemIDplus:] synonym: "anhydrous lithium citrate" RELATED [ChEBI:] synonym: "C6H5Li3O7" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJSIUCDMWSDDCE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:919-16-4 "CAS Registry Number" xref: ChEMBL:775121 "ChEMBL COMPOUND" xref: Reaxys:6674631 "Reaxys Registry Number" is_a: CHEBI:35478 relationship: has_part CHEBI:16947 [Term] id: CHEBI:64754 name: lithium citrate tetrahydrate def: "A hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression." [] synonym: "trilithium citrate tetrahydrate" RELATED [ChemIDplus:] synonym: "lithium citrate" RELATED [ChemIDplus:] synonym: "lithium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithonate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C6H13Li3O11" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGWMCJZLNWEBC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:22592512 "PubMed citation" xref: KEGG DRUG:D04749 "KEGG DRUG" xref: CiteXplore:20034825 "PubMed citation" xref: ChemIDplus:6080-58-6 "CAS Registry Number" xref: CiteXplore:6815664 "PubMed citation" xref: CiteXplore:21228636 "PubMed citation" is_a: CHEBI:35505 relationship: has_part CHEBI:64735 relationship: has_role CHEBI:35469 [Term] id: CHEBI:36364 name: alkaline earth salt synonym: "alkaline earth salts" RELATED [ChEBI:] is_a: CHEBI:33299 is_a: CHEBI:24866 [Term] id: CHEBI:33975 name: magnesium salt synonym: "magnesium salts" RELATED [ChEBI:] is_a: CHEBI:25108 is_a: CHEBI:36364 [Term] id: CHEBI:32599 name: magnesium sulfate def: "A magnesium salt having sulfate as the counterion." [] synonym: "MgSO4" RELATED [IUPAC:] synonym: "Magnesiumsulfat" RELATED [ChEBI:] synonym: "Magnesium sulfate (1:1)" RELATED [ChemIDplus:] synonym: "magnesium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus:] synonym: "magnesium(II) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "MgO4S" RELATED FORMULA [ChEBI:] synonym: "[Mg++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CSNNHWWHGAXBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Reaxys:4208125 "Reaxys Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: NIST Chemistry WebBook:7487-88-9 "CAS Registry Number" xref: ChemIDplus:7487-88-9 "CAS Registry Number" is_a: CHEBI:33975 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35554 relationship: has_role CHEBI:38215 is_a: CHEBI:51336 [Term] id: CHEBI:31795 name: magnesium sulfate heptahydrate def: "A magnesium salt that has formula H14MgO11S." [] synonym: "magnesium sulphate heptahydrate" RELATED [ChEBI:] synonym: "MgSO4.7H2O" RELATED [IUPAC:] synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:] synonym: "Magnesium sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "H14MgO11S" RELATED FORMULA [ChEBI:] synonym: "SO4.7H2O.Mg" RELATED FORMULA [KEGG DRUG:] synonym: "[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRUGWIBCXHJTDG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10034-99-8 "CAS Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: KEGG DRUG:D01108 "KEGG DRUG" xref: KEGG COMPOUND:10034-99-8 "CAS Registry Number" is_a: CHEBI:33975 is_a: CHEBI:35505 relationship: has_role CHEBI:50503 relationship: has_part CHEBI:32599 [Term] id: CHEBI:9254 name: magnesium distearate def: "A magnesium salt that has formula C36H70MgO4." [] synonym: "magnesium octadecanoate" RELATED [ChemIDplus:] synonym: "Magnesium stearate" RELATED [KEGG COMPOUND:] synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium distearate" EXACT [ChemIDplus:] synonym: "C36H70MgO4" RELATED FORMULA [ChEBI:] synonym: "2C18H35O2.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HQKMJHAJHXVSDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:777020 "Gmelin Registry Number" xref: Beilstein:3919702 "Beilstein Registry Number" xref: KEGG COMPOUND:C13966 "KEGG COMPOUND" xref: KEGG COMPOUND:557-04-0 "CAS Registry Number" xref: ChemIDplus:557-04-0 "CAS Registry Number" is_a: CHEBI:33975 [Term] id: CHEBI:31793 name: magnesium carbonate def: "A carbonate salt that has formula CO3.Mg." [] synonym: "Magnesiumkarbonat" RELATED [ChEBI:] synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:] synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "MgCO3" RELATED [IUPAC:] synonym: "Magnesium carbonate anhydrous" RELATED [KEGG COMPOUND:] synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMgO3" RELATED FORMULA [ChEBI:] synonym: "[Mg++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLNQQNXFFQJAID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:546-93-0 "CAS Registry Number" xref: ChEMBL:774687 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C12893 "KEGG COMPOUND" xref: Wikipedia:Magnesium_Carbonate "Wikipedia" is_a: CHEBI:33975 is_a: CHEBI:46721 is_a: CHEBI:64708 [Term] id: CHEBI:50309 name: esomeprazole magnesium def: "A magnesium salt that has formula (C17H18N3O3S)2.Mg." [] synonym: "Lucen" RELATED BRAND_NAME [DrugBank:] synonym: "Esopral" RELATED BRAND_NAME [DrugBank:] synonym: "Axagon" RELATED BRAND_NAME [DrugBank:] synonym: "bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "(C17H18N3O3S)2.Mg" RELATED FORMULA [ChEBI:] synonym: "C34H36MgN6O6S2" RELATED FORMULA [ChemIDplus:] synonym: "[Mg++].COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWORUUGOSLYAGD-WLHYKHABSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:161973-10-0 "CAS Registry Number" relationship: has_role CHEBI:49200 relationship: has_part CHEBI:50275 relationship: has_role CHEBI:49201 is_a: CHEBI:33975 [Term] id: CHEBI:52751 name: magnesium orange G def: "A magnesium salt of a bis-sulfonated phenylazonaphthalene." [] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate octahydrate" RELATED [IUPAC:] synonym: "C16H10MgN2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26MgN2O15S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N2O7S2.Mg.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;8*1H2/q;+2;;;;;;;;/p-2/b18-17+;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXPDWQVFOKKOH-CKZXYJRESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7244995 "Beilstein Registry Number" is_a: CHEBI:33975 relationship: has_role CHEBI:51217 is_a: CHEBI:37533 relationship: has_part CHEBI:52967 [Term] id: CHEBI:62964 name: magnesium acetate def: "The magnesium salt of acetic acid." [] synonym: "Acetic acid, magnesium salt (2:1)" RELATED [ChemIDplus:] synonym: "Mg Acetate" RELATED [ChemIDplus:] synonym: "magnesium diacetate" RELATED [SUBMITTER:] synonym: "Magnesium di(acetate)" RELATED [ChemIDplus:] synonym: "acetic acid magnesium salt" RELATED [SUBMITTER:] synonym: "Mg(II) acetate" RELATED [ChEBI:] synonym: "C4H6MgO4" RELATED FORMULA [ChEBI:] synonym: "[Mg++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEGPKNKPLBYCNK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142-72-3 "CAS Registry Number" xref: NIST Chemistry WebBook:142-72-3 "CAS Registry Number" xref: ChEMBL:774642 "ChEMBL COMPOUND" xref: SUBMITTER:142-72-3 "CAS Registry Number" xref: Reaxys:3692530 "Reaxys Registry Number" is_a: CHEBI:33975 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:63006 name: magnesium formate dihydrate def: "The magnesium salt of formic acid, which exists in the solid state as a dihydrate." [] synonym: "magnesium diformate dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "formic acid magnesium salt" RELATED [SUBMITTER:] synonym: "C2H6MgO6" RELATED FORMULA [ChEBI:] synonym: "O.O.[Mg++].[O-]C=O.[O-]C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CH2O2.Mg.2H2O/c2*2-1-3;;;/h2*1H,(H,2,3);;2*1H2/q;;+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEHGXYXBKVHLW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3725251 "Beilstein Registry Number" xref: Reaxys:3725251 "Reaxys Registry Number" xref: SUBMITTER:6150-82-9 "CAS Registry Number" is_a: CHEBI:33975 is_a: CHEBI:35505 relationship: has_functional_parent CHEBI:30751 [Term] id: CHEBI:64736 name: magnesium nitrate def: "The inorganic nitrate salt of magnesium." [] synonym: "magnesium dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "MgN2O6" RELATED FORMULA [ChEBI:] synonym: "[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.2NO3/c;2*2-1(3)4/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXJRHPUWRPCBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20638887 "PubMed citation" xref: Reaxys:16055468 "Reaxys Registry Number" xref: CiteXplore:18930247 "PubMed citation" xref: ChemIDplus:10377-60-3 "CAS Registry Number" xref: CiteXplore:21581827 "PubMed citation" xref: CiteXplore:22295801 "PubMed citation" is_a: CHEBI:51084 is_a: CHEBI:33975 [Term] id: CHEBI:36384 name: strontium salt synonym: "Strontiumsalze" RELATED [ChEBI:] synonym: "Strontiumsalz" RELATED [ChEBI:] synonym: "strontium salts" RELATED [ChEBI:] is_a: CHEBI:36364 is_a: CHEBI:37131 [Term] id: CHEBI:63320 name: barium salt def: "An alkaline earth salt that has barium(2+) as the cation." [] synonym: "barium salts" RELATED [ChEBI:] is_a: CHEBI:36364 is_a: CHEBI:37133 [Term] id: CHEBI:32590 name: barium sulfide def: "A barium salt that has formula BaS." [] synonym: "barium sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "[BaS]" RELATED [MolBase:] synonym: "barium sulphide" RELATED [ChEBI:] synonym: "BaS" RELATED [IUPAC:] synonym: "Bariumsulfid" RELATED [ChEBI:] synonym: "BaS" RELATED FORMULA [ChEBI:] synonym: "[S--].[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba.S/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDPJFRMHVXWPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21109-95-5 "CAS Registry Number" xref: MolBase:596 "MolBase" xref: Gmelin:13627 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21109-95-5 "CAS Registry Number" is_a: CHEBI:46718 is_a: CHEBI:63320 [Term] id: CHEBI:24839 name: inorganic salt synonym: "anorganisches Salz" RELATED [ChEBI:] synonym: "inorganic salts" RELATED [ChEBI:] is_a: CHEBI:24835 is_a: CHEBI:24866 [Term] id: CHEBI:51529 name: halometallate salt def: "A salt where the anion is a halometallate anion." [] synonym: "halometallate salts" RELATED [ChEBI:] is_a: CHEBI:24866 relationship: has_part CHEBI:51518 [Term] id: CHEBI:51530 name: perhalometallate salt def: "A salt where the anion is a perhalometallate anion." [] synonym: "perhalometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51519 [Term] id: CHEBI:51531 name: perfluorometallate salt def: "A salt where the anion is a perfluorometallate anion." [] synonym: "perfluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 is_a: CHEBI:51532 relationship: has_part CHEBI:51528 [Term] id: CHEBI:51534 name: perchlorometallate salt def: "A salt where the anion is a perchlorometallate anion." [] synonym: "perchlorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51533 is_a: CHEBI:51530 relationship: has_part CHEBI:51521 [Term] id: CHEBI:51563 name: caesium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Cs." [] synonym: "caesium tetrachloroaurate(III)" RELATED [IUPAC:] synonym: "cesium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "caesium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "Cs[AuCl4]" RELATED [IUPAC:] synonym: "cesium tetrachloroaurate" RELATED [ChemIDplus:] synonym: "caesium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl4Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XZYTXYUDKPBRLK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-60-5 "CAS Registry Number" xref: Gmelin:86136 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51564 name: potassium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4K." [] synonym: "potassium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "K[AuCl4]" RELATED [IUPAC:] synonym: "AuCl4K" RELATED FORMULA [ChEBI:] synonym: "[K+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JMONCQYBAMKVQQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-61-6 "CAS Registry Number" xref: Gmelin:17551 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51565 name: sodium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Na." [] synonym: "sodium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold sodium chloride" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloroaurate(1-)" RELATED [ChemIDplus:] synonym: "tetrachloroaurate(1-) sodium" RELATED [ChemIDplus:] synonym: "gold chloride sodium" RELATED [ChemIDplus:] synonym: "sodium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "sodium chloroaurate" RELATED [ChemIDplus:] synonym: "sodium gold chloride" RELATED [ChemIDplus:] synonym: "tetrachloroauric(3+) acid, sodium salt" RELATED [ChemIDplus:] synonym: "hydrochloroauric acid, sodium salt" RELATED [ChemIDplus:] synonym: "Na[AuCl4]" RELATED [IUPAC:] synonym: "natrium tetrachloroauratum" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium gold(III) chloride" RELATED [ChemIDplus:] synonym: "AuCl4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPWAPCEBHEFOV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChEMBL:408919 "ChEMBL COMPOUND" xref: ChemIDplus:15189-51-2 "CAS Registry Number" xref: Gmelin:41458 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51566 name: rubidium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Rb." [] synonym: "rubidium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "rubidium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "rubidium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb[AuCl4]" RELATED [IUPAC:] synonym: "rubidium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl4Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVLWAWMCRMDAH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-62-7 "CAS Registry Number" xref: Gmelin:133247 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51538 name: perbromometallate salt def: "A salt where the anion is a perbromometallate anion." [] synonym: "perbromometallate salts" RELATED [ChEBI:] is_a: CHEBI:51537 is_a: CHEBI:51530 relationship: has_part CHEBI:51524 [Term] id: CHEBI:51556 name: dicaesium tetrabromochromate def: "A perbromometallate salt that has formula Br4CrCs2." [] synonym: "Cs2[CrBr4]" RELATED [IUPAC:] synonym: "dicaesium tetrabromidochromate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromochromate(II)" RELATED [IUPAC:] synonym: "caesium tetrabromochromate(2-)" RELATED [IUPAC:] synonym: "Br4CrCs2" RELATED FORMULA [ChEBI:] synonym: "[Cs+].[Cs+].Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PPPITXVBQRLMBZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:1010388 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:33037 [Term] id: CHEBI:51557 name: potassium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4K." [] synonym: "potassium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrabromoaurate(III)" RELATED [ChemIDplus:] synonym: "potassium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "K[AuBr4]" RELATED [IUPAC:] synonym: "AuBr4K" RELATED FORMULA [ChEBI:] synonym: "[K+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GVZKACIZKAONNB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14323-32-1 "CAS Registry Number" xref: Gmelin:94574 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51558 name: sodium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Na." [] synonym: "sodium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "sodium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na[AuBr4]" RELATED [IUPAC:] synonym: "sodium gold bromide" RELATED [ChemIDplus:] synonym: "sodium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "AuBr4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMPPMRNISYJZFW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52495-41-7 "CAS Registry Number" xref: Gmelin:168091 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51559 name: caesium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Cs." [] synonym: "cesium tetrabromoaurate(III)" RELATED [ChemIDplus:] synonym: "caesium tetrabromidoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "caesium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium tetrabromoaurate" RELATED [ChemIDplus:] synonym: "caesium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cs[AuBr4]" RELATED [IUPAC:] synonym: "caesium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "AuBr4Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSIMYPAZTSWWOY-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:167573 "Gmelin Registry Number" xref: ChemIDplus:13682-59-2 "CAS Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51561 name: rubidium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Rb." [] synonym: "rubidium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "rubidium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb[AuBr4]" RELATED [IUPAC:] synonym: "AuBr4Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VVCFEWRDPGNGSB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13464-73-8 "CAS Registry Number" xref: Gmelin:168500 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51536 name: periodometallate salt def: "A salt where the anion is a periodometallate anion." [] synonym: "periodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51535 relationship: has_part CHEBI:51525 is_a: CHEBI:51530 [Term] id: CHEBI:51567 name: potassium triiodomercurate def: "A periodometallate salt that has formula HgI3K." [] synonym: "potassium triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodomercurate(II)" RELATED [IUPAC:] synonym: "potassium triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodomercurate(1-)" RELATED [IUPAC:] synonym: "K[HgI3]" RELATED [IUPAC:] synonym: "HgI3K" RELATED FORMULA [ChEBI:] synonym: "[K+].I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VFWHGZWRMXRJRV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:107673 "Gmelin Registry Number" xref: ChemIDplus:22330-18-3 "CAS Registry Number" is_a: CHEBI:51536 relationship: has_part CHEBI:36569 [Term] id: CHEBI:51568 name: dipotassium tetraiodomercurate def: "A periodometallate salt that has formula HgI4K2." [] synonym: "mercury potassium iodide" RELATED [ChemIDplus:] synonym: "potassium iodomercurate" RELATED [ChemIDplus:] synonym: "potassium tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "K2[HgI4]" RELATED [IUPAC:] synonym: "dipotassium tetraiodomercurate(2-)" RELATED [ChemIDplus:] synonym: "mercuric potassium iodide" RELATED [ChemIDplus:] synonym: "potassium tetraiodomercurate" RELATED [ChemIDplus:] synonym: "potassium tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "Kaliumtetraiodomercurat(II)" RELATED [ChEBI:] synonym: "reactivo de Nessler" RELATED [ChEBI:] synonym: "potassium tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nessler's reagent" RELATED [ChEBI:] synonym: "mercury(II) potassium iodide" RELATED [ChemIDplus:] synonym: "potassium mercuric iodide" RELATED [ChemIDplus:] synonym: "potassium tetraiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "Channing's solution" RELATED [ChemIDplus:] synonym: "Nesslers Reagenz" RELATED [ChEBI:] synonym: "HgI4K2" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCMAZHMYZRPID-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:37029 "Gmelin Registry Number" xref: ChemIDplus:7783-33-7 "CAS Registry Number" is_a: CHEBI:51536 relationship: has_part CHEBI:36576 [Term] id: CHEBI:51532 name: fluorometallate salt def: "A salt where the anion is an fluorometallate anion." [] synonym: "fluoridometallate salt" RELATED [ChEBI:] synonym: "fluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51527 [Term] id: CHEBI:51533 name: chlorometallate salt def: "A salt where the anion is a chlorometallate anion." [] synonym: "chlorometallate salts" RELATED [ChEBI:] synonym: "chloridometallate salt" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51520 [Term] id: CHEBI:51535 name: iodometallate salt def: "A salt where the anion is an iodometallate anion." [] synonym: "iodidometallate salt" RELATED [ChEBI:] synonym: "iodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51526 [Term] id: CHEBI:51537 name: bromometallate salt def: "A salt where the anion is an bromometallate anion." [] synonym: "bromometallate salts" RELATED [ChEBI:] synonym: "bromidometallate salt" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51523 [Term] id: CHEBI:63895 name: ionic liquid def: "Any salt, particularly one with a low melting point, that can be used in the liquid phase as a solvent." [] synonym: "ionic liquids" RELATED [ChEBI:] synonym: "IL" RELATED [ChEBI:] synonym: "ionic fluid" RELATED [ChEBI:] synonym: "ionic fluids" RELATED [ChEBI:] xref: CiteXplore:20866385 "PubMed citation" xref: CiteXplore:21107639 "PubMed citation" xref: CiteXplore:22244134 "PubMed citation" xref: CiteXplore:19655890 "PubMed citation" xref: CiteXplore:20953599 "PubMed citation" xref: CiteXplore:22244164 "PubMed citation" xref: CiteXplore:22144292 "PubMed citation" xref: Wikipedia:Ionic_liquid "Wikipedia" xref: CiteXplore:21337342 "PubMed citation" xref: CiteXplore:21601027 "PubMed citation" is_a: CHEBI:24866 relationship: has_role CHEBI:48354 [Term] id: CHEBI:63877 name: diethanolammonium nitrate def: "An organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine." [] synonym: "di-ethanolammonium nitrate" RELATED [ChEBI:] synonym: "2-hydroxy-N-(2-hydroxyethyl)ethanaminium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "DEAN" RELATED [ChEBI:] synonym: "C4H12N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]([O-])=O.OCC[NH2+]CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO2.NO3/c6-3-1-5-2-4-7;2-1(3)4/h5-7H,1-4H2;/q;-1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRUQNUIWEUZVLI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Patent:US2007185330 "Patent" relationship: has_part CHEBI:17632 is_a: CHEBI:63895 is_a: CHEBI:46850 relationship: has_role CHEBI:48356 [Term] id: CHEBI:63882 name: ethylammonium nitrate def: "An organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12degreeC)." [] synonym: "ethylamine nitrate" RELATED [SUBMITTER:] synonym: "ethanaminium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "EAN" RELATED [ChEBI:] synonym: "C2H8N2O3" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N.NO3/c1-2-3;2-1(3)4/h2-3H2,1H3;/q;-1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHRQMWOXLCFNAV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22113-86-6 "CAS Registry Number" xref: Reaxys:3911152 "Reaxys Registry Number" xref: CiteXplore:20409554 "PubMed citation" is_a: CHEBI:46850 relationship: has_part CHEBI:566789 relationship: has_part CHEBI:17632 is_a: CHEBI:63895 relationship: has_role CHEBI:48356 [Term] id: CHEBI:63878 name: ethanolammonium nitrate def: "An organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine." [] synonym: "EtAN" RELATED [ChEBI:] synonym: "2-hydroxyethanaminium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCO.[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO.NO3/c3-1-2-4;2-1(3)4/h4H,1-3H2;/q;-1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZJIBRSVPKKOSI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:19351167 "PubMed citation" xref: CiteXplore:2440148 "PubMed citation" xref: CiteXplore:22286274 "PubMed citation" xref: CiteXplore:21132208 "PubMed citation" is_a: CHEBI:46850 relationship: has_part CHEBI:17632 is_a: CHEBI:63895 relationship: has_role CHEBI:48356 [Term] id: CHEBI:63960 name: triethanolammonium nitrate def: "An organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine." [] synonym: "[TEOA]+[NO3]-" RELATED [ChEBI:] synonym: "2-hydroxy-N,N-bis(2-hydroxyethyl)ethanaminium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-ethanolammonium nitrate" RELATED [ChEBI:] synonym: "C6H16N2O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]([O-])=O.OCC[NH+](CCO)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO3.NO3/c8-4-1-7(2-5-9)3-6-10;2-1(3)4/h8-10H,1-6H2;/q;-1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMPIHZLTNJDKEN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:7491635 "PubMed citation" xref: Reaxys:6243185 "Reaxys Registry Number" xref: CiteXplore:8818871 "PubMed citation" is_a: CHEBI:46850 is_a: CHEBI:63895 relationship: has_role CHEBI:48356 relationship: has_part CHEBI:17632 [Term] id: CHEBI:33273 name: polyatomic anion def: "An anion consisting of more than one atom." [] synonym: "polyatomic anions" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36358 [Term] id: CHEBI:35406 name: oxoanion alt_id: CHEBI:33274 alt_id: CHEBI:33436 def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." [] synonym: "oxoanions" RELATED [ChEBI:] synonym: "oxoacid anions" RELATED [ChEBI:] synonym: "oxoanion" EXACT [ChEBI:] is_a: CHEBI:33273 is_a: CHEBI:25741 [Term] id: CHEBI:29067 name: carboxylic acid anion alt_id: CHEBI:23026 alt_id: CHEBI:13945 alt_id: CHEBI:13626 alt_id: CHEBI:58657 def: "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated." [] synonym: "a carboxylate" RELATED [UniProt:] synonym: "carboxylic acid anions" RELATED [ChEBI:] synonym: "carboxylic anions" RELATED [ChEBI:] synonym: "CO2R" RELATED FORMULA [ChEBI:] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:35406 relationship: is_conjugate_base_of CHEBI:33575 [Term] id: CHEBI:33721 name: carbohydrate acid anion synonym: "carbohydrate acid anions" RELATED [ChEBI:] synonym: "carbohydrate acid anion" EXACT [ChEBI:] is_a: CHEBI:16646 is_a: CHEBI:29067 relationship: has_functional_parent CHEBI:33720 relationship: is_conjugate_base_of CHEBI:33720 [Term] id: CHEBI:22289 name: aldaric acid anion synonym: "aldaric acid anions" RELATED [ChEBI:] synonym: "aldarate" RELATED [ChEBI:] synonym: "aldarates" RELATED [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:35693 [Term] id: CHEBI:24576 name: hexaric acid anion synonym: "hexarates" RELATED [ChEBI:] synonym: "hexaric acid anions" RELATED [ChEBI:] synonym: "hexarate" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48870 name: idaric acid anion alt_id: CHEBI:24764 alt_id: CHEBI:33877 synonym: "idaric acid anions" RELATED [ChEBI:] synonym: "idarates" RELATED [ChEBI:] synonym: "idarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35384 name: idarate(1-) synonym: "hydrogen idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48870 relationship: is_conjugate_base_of CHEBI:24765 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:35385 [Term] id: CHEBI:35386 name: D-idarate(1-) synonym: "hydrogen D-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35384 relationship: is_conjugate_base_of CHEBI:21041 relationship: is_enantiomer_of CHEBI:35387 relationship: is_conjugate_acid_of CHEBI:21040 [Term] id: CHEBI:35387 name: L-idarate(1-) synonym: "hydrogen L-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35384 relationship: is_conjugate_base_of CHEBI:21333 relationship: is_enantiomer_of CHEBI:35386 relationship: is_conjugate_acid_of CHEBI:21332 [Term] id: CHEBI:35385 name: idarate(2-) synonym: "idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48870 relationship: is_conjugate_base_of CHEBI:35384 [Term] id: CHEBI:21040 name: D-idarate(2-) def: "An idarate(2-) that has formula C6H8O8." [] synonym: "D-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-MMPJQOAZSA-L" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:21332 is_a: CHEBI:35385 relationship: is_conjugate_base_of CHEBI:35386 [Term] id: CHEBI:21332 name: L-idarate(2-) def: "An idarate(2-) that has formula C6H8O8." [] synonym: "L-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ORZLYADOSA-L" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:21040 is_a: CHEBI:35385 relationship: is_conjugate_base_of CHEBI:35387 [Term] id: CHEBI:48917 name: mannaric acid anion alt_id: CHEBI:33878 alt_id: CHEBI:25160 synonym: "mannaric acid anions" RELATED [ChEBI:] synonym: "mannarates" RELATED [ChEBI:] synonym: "mannarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35388 name: mannarate(1-) synonym: "hydrogen mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48917 relationship: is_conjugate_base_of CHEBI:25161 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37539 [Term] id: CHEBI:21048 name: D-mannarate(1-) synonym: "hydrogen D-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21049 is_a: CHEBI:35388 relationship: is_enantiomer_of CHEBI:21358 relationship: is_conjugate_acid_of CHEBI:37535 [Term] id: CHEBI:21358 name: L-mannarate(1-) synonym: "hydrogen L-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21359 is_a: CHEBI:35388 relationship: is_enantiomer_of CHEBI:21048 relationship: is_conjugate_acid_of CHEBI:37536 [Term] id: CHEBI:37539 name: mannarate(2-) synonym: "mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48917 relationship: is_conjugate_base_of CHEBI:35388 [Term] id: CHEBI:37535 name: D-mannarate(2-) def: "A mannarate(2-) that has formula C6H8O8." [] synonym: "D-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LDHWTSMMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37539 relationship: is_enantiomer_of CHEBI:37536 relationship: is_conjugate_base_of CHEBI:21048 [Term] id: CHEBI:37536 name: L-mannarate(2-) def: "A mannarate(2-) that has formula C6H8O8." [] synonym: "L-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37539 relationship: is_enantiomer_of CHEBI:37535 relationship: is_conjugate_base_of CHEBI:21358 [Term] id: CHEBI:48916 name: altraric acid anion alt_id: CHEBI:33879 alt_id: CHEBI:26846 synonym: "altrarate" RELATED [ChEBI:] synonym: "altrarates" RELATED [ChEBI:] synonym: "altraric acid anions" RELATED [ChEBI:] synonym: "talarates" RELATED [ChEBI:] synonym: "talarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35389 name: altrarate(1-) synonym: "talarate(1-)" RELATED [ChEBI:] synonym: "hydrogen altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "talarate" RELATED [ChEBI:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48916 relationship: is_conjugate_base_of CHEBI:26847 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37545 [Term] id: CHEBI:21100 name: D-altrarate(1-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "D-talarate" RELATED [ChEBI:] synonym: "hydrogen D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:21101 is_a: CHEBI:35389 relationship: is_enantiomer_of CHEBI:21397 relationship: is_conjugate_acid_of CHEBI:37546 [Term] id: CHEBI:21397 name: L-altrarate(1-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "L-talarate" RELATED [ChEBI:] synonym: "hydrogen L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:21398 is_a: CHEBI:35389 relationship: is_enantiomer_of CHEBI:21100 relationship: is_conjugate_acid_of CHEBI:37547 [Term] id: CHEBI:37545 name: altrarate(2-) synonym: "rel-(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48916 relationship: is_conjugate_base_of CHEBI:35389 [Term] id: CHEBI:37546 name: D-altrarate(2-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6571108 "Beilstein Registry Number" is_a: CHEBI:37545 relationship: is_enantiomer_of CHEBI:37547 relationship: is_conjugate_base_of CHEBI:21100 [Term] id: CHEBI:37547 name: L-altrarate(2-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [ChEBI:] synonym: "L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37545 relationship: is_enantiomer_of CHEBI:37546 relationship: is_conjugate_base_of CHEBI:21397 [Term] id: CHEBI:48871 name: galactaric acid anion alt_id: CHEBI:24136 alt_id: CHEBI:33799 synonym: "galactarate" RELATED [ChEBI:] synonym: "galactaric acid anions" RELATED [ChEBI:] synonym: "galactarates" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:16537 name: galactarate(2-) alt_id: CHEBI:20944 alt_id: CHEBI:12929 alt_id: CHEBI:14285 alt_id: CHEBI:24135 def: "A galactaric acid anion that has formula C6H8O8." [] synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactarate" RELATED [UniProt:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-GALACTARATE "MetaCyc" xref: Beilstein:3909240 "Beilstein Registry Number" xref: Gmelin:1065131 "Gmelin Registry Number" is_a: CHEBI:48871 relationship: is_conjugate_base_of CHEBI:35390 is_a: CHEBI:28965 [Term] id: CHEBI:35390 name: galactarate(1-) def: "A galactaric acid anion that has formula C6H9O8." [] synonym: "(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48871 relationship: is_conjugate_acid_of CHEBI:16537 is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30852 [Term] id: CHEBI:48914 name: glucaric acid anion alt_id: CHEBI:33800 alt_id: CHEBI:24257 synonym: "glucaric acid anions" RELATED [ChEBI:] synonym: "glucarates" RELATED [ChEBI:] synonym: "glucarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35392 name: glucarate(1-) synonym: "hydrogen glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48914 relationship: is_conjugate_base_of CHEBI:17301 relationship: is_conjugate_acid_of CHEBI:30613 [Term] id: CHEBI:33801 name: D-glucarate(1-) synonym: "hydrogen D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:16002 relationship: is_conjugate_acid_of CHEBI:30612 is_a: CHEBI:35392 [Term] id: CHEBI:35453 name: 5-dehydro-4-deoxy-D-glucarate(1-) def: "A dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid." [] synonym: "hydrogen 3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-1/t2-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:33801 relationship: is_conjugate_base_of CHEBI:16369 relationship: is_conjugate_acid_of CHEBI:42819 is_a: CHEBI:35695 [Term] id: CHEBI:30613 name: glucarate(2-) alt_id: CHEBI:14311 alt_id: CHEBI:24256 def: "Dicarboxylate anion of glucaric acid." [] synonym: "glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "glucarate" RELATED [UniProt:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48914 relationship: is_conjugate_base_of CHEBI:35392 [Term] id: CHEBI:30612 name: D-glucarate(2-) alt_id: CHEBI:12953 alt_id: CHEBI:20980 alt_id: CHEBI:42731 def: "Dicarboxylate anion of D-glucaric acid; major species at pH 7.3." [] synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GLUCARATE" RELATED [PDBeChem:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3909239 "Beilstein Registry Number" xref: Gmelin:407929 "Gmelin Registry Number" xref: ChEBI:C00818 "KEGG COMPOUND" xref: PDBeChem:GKR "PDBeChem" relationship: is_conjugate_base_of CHEBI:33801 is_a: CHEBI:30613 [Term] id: CHEBI:42819 name: 5-dehydro-4-deoxy-D-glucarate(2-) alt_id: CHEBI:42815 alt_id: CHEBI:35454 alt_id: CHEBI:43704 def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate." [] synonym: "5-KDG" RELATED [MetaCyc:] synonym: "3-deoxy-(L)-threo-2-hexulosarate" RELATED [MetaCyc:] synonym: "2,3-DIHYDROXY-5-OXO-HEXANEDIOATE" RELATED [PDBeChem:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:5-KETO-4-DEOXY-D-GLUCARATE "MetaCyc" xref: KEGG COMPOUND:C00679 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: has_functional_parent CHEBI:30612 relationship: is_conjugate_base_of CHEBI:35453 [Term] id: CHEBI:48915 name: allaric acid anion alt_id: CHEBI:22284 alt_id: CHEBI:33876 synonym: "allarates" RELATED [ChEBI:] synonym: "allaric acid anions" RELATED [ChEBI:] synonym: "alarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35383 name: allarate(1-) synonym: "hydrogen allarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48915 relationship: is_conjugate_base_of CHEBI:22285 relationship: is_conjugate_acid_of CHEBI:37571 is_a: CHEBI:35695 [Term] id: CHEBI:37571 name: allarate(2-) def: "An allaric acid anion that has formula C6H8O8." [] synonym: "allarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GNSDDBTRSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:48915 relationship: is_conjugate_base_of CHEBI:35383 [Term] id: CHEBI:25895 name: pentaric acid anion synonym: "pentarates" RELATED [ChEBI:] synonym: "pentarate" RELATED [ChEBI:] synonym: "pentaric acid anions" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48918 name: arabinaric acid anion alt_id: CHEBI:33880 alt_id: CHEBI:22591 synonym: "arabinaric acid anions" RELATED [ChEBI:] synonym: "arabinarate" RELATED [ChEBI:] synonym: "arabinarates" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:35393 name: arabinarate(1-) synonym: "hydrogen arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:48918 relationship: is_conjugate_base_of CHEBI:22592 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37540 [Term] id: CHEBI:20909 name: D-arabinarate(1-) synonym: "hydrogen D-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:20910 relationship: is_enantiomer_of CHEBI:21225 is_a: CHEBI:35393 relationship: is_conjugate_acid_of CHEBI:37543 [Term] id: CHEBI:21225 name: L-arabinarate(1-) synonym: "hydrogen L-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21226 relationship: is_enantiomer_of CHEBI:20909 is_a: CHEBI:35393 relationship: is_conjugate_acid_of CHEBI:37544 [Term] id: CHEBI:37540 name: arabinarate(2-) synonym: "arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:48918 relationship: is_conjugate_base_of CHEBI:35393 [Term] id: CHEBI:37543 name: D-arabinarate(2-) def: "An arabinarate(2-) that has formula C5H6O7." [] synonym: "D-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-HRFVKAFMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37540 relationship: is_enantiomer_of CHEBI:37544 relationship: is_conjugate_base_of CHEBI:20909 [Term] id: CHEBI:37544 name: L-arabinarate(2-) def: "An arabinarate(2-) that has formula C5H6O7." [] synonym: "L-arabinarate" RELATED [ChEBI:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-PWNYCUMCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37540 relationship: is_enantiomer_of CHEBI:37543 relationship: is_conjugate_base_of CHEBI:21225 [Term] id: CHEBI:48919 name: ribaric acid anion alt_id: CHEBI:26550 alt_id: CHEBI:33881 synonym: "ribarates" RELATED [ChEBI:] synonym: "ribaric acid anions" RELATED [ChEBI:] synonym: "ribarate" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:48922 name: ribarate(2-) is_a: CHEBI:48919 relationship: is_conjugate_base_of CHEBI:35394 [Term] id: CHEBI:35394 name: ribarate(1-) is_a: CHEBI:48919 relationship: is_conjugate_base_of CHEBI:26551 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:48922 [Term] id: CHEBI:48920 name: xylaric acid anion alt_id: CHEBI:27336 alt_id: CHEBI:33882 synonym: "xylaric acid anions" RELATED [ChEBI:] synonym: "xylarates" RELATED [ChEBI:] synonym: "xylarate" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:48921 name: xylarate(2-) is_a: CHEBI:48920 relationship: is_conjugate_base_of CHEBI:35395 [Term] id: CHEBI:35395 name: xylarate(1-) is_a: CHEBI:48920 relationship: is_conjugate_base_of CHEBI:27337 relationship: is_conjugate_acid_of CHEBI:48921 is_a: CHEBI:35695 [Term] id: CHEBI:33798 name: tetraric acid anion synonym: "tetrarates" RELATED [ChEBI:] synonym: "tetraric acid anions" RELATED [ChEBI:] synonym: "tetrarate" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:35396 name: tartaric acid anion is_a: CHEBI:33798 [Term] id: CHEBI:30929 name: 2,3-dihydroxybutanedioate alt_id: CHEBI:26850 def: "A tartaric acid anion that has formula C4H4O6." [] synonym: "2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1876435 "Beilstein Registry Number" is_a: CHEBI:35396 relationship: is_conjugate_base_of CHEBI:48929 is_a: CHEBI:61336 [Term] id: CHEBI:30928 name: meso-tartrate(2-) alt_id: CHEBI:12824 alt_id: CHEBI:25207 def: "A 2,3-dihydroxybutanedioate that has formula C4H4O6." [] synonym: "(2R,3S)-tartrate" RELATED [UniProt:] synonym: "(2R,3S)-tartrate" RELATED [ChEBI:] synonym: "erythrarate" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:326908 "Gmelin Registry Number" xref: Beilstein:3906377 "Beilstein Registry Number" is_a: CHEBI:30929 relationship: is_conjugate_base_of CHEBI:35400 [Term] id: CHEBI:15193 name: tartrate(2-) synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] xref: Beilstein:5740673 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35397 is_a: CHEBI:30929 is_a: CHEBI:61336 [Term] id: CHEBI:30927 name: D-tartrate(2-) alt_id: CHEBI:11077 alt_id: CHEBI:18807 def: "A tartrate(2-) that has formula C4H4O6." [] synonym: "(2S,3S)-tartrate" RELATED [ChEBI:] synonym: "D-threarate" RELATED [ChEBI:] synonym: "(2S,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(-)-tartrate" RELATED [ChEBI:] synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-tartrate" RELATED [UniProt:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:326909 "Gmelin Registry Number" xref: Beilstein:5740672 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35399 relationship: is_enantiomer_of CHEBI:30924 is_a: CHEBI:15193 [Term] id: CHEBI:30924 name: L-tartrate(2-) alt_id: CHEBI:11018 alt_id: CHEBI:18711 alt_id: CHEBI:10961 def: "A tartrate(2-) that has formula C4H4O6." [] synonym: "L-tartrate" RELATED [UniProt:] synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-Tartrate" RELATED [KEGG COMPOUND:] synonym: "(+)-tartrate" RELATED [ChEBI:] synonym: "L-threarate" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(2R,3R)-tartrate" RELATED [ChEBI:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" xref: Gmelin:305937 "Gmelin Registry Number" xref: Beilstein:3906378 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35398 relationship: is_enantiomer_of CHEBI:30927 is_a: CHEBI:15193 [Term] id: CHEBI:63075 name: diammonium L-tartrate def: "An organic salt that is the disodium salt of L-(+)-tartaric acid." [] synonym: "ammonium tartrate dibasic" RELATED [SUBMITTER:] synonym: "diammonium tartrate" RELATED [ChEBI:] synonym: "L-Tartaric acid, ammonium salt" RELATED [ChemIDplus:] synonym: "diammonium (2R,3R)-2,3-dihydroxysuccinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxybutanedioic acid diammonium salt" RELATED [ChemIDplus:] synonym: "Diammonium L-(+)-tartrate" RELATED [ChemIDplus:] synonym: "L-(+)-tartaric acid diammonium salt" RELATED [SUBMITTER:] synonym: "Ammonium d-tartrate" RELATED [ChemIDplus:] synonym: "C4H12N2O6" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGPGDYLVALNKEG-OLXYHTOASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:6120352 "Beilstein Registry Number" xref: Reaxys:16699195 "Reaxys Registry Number" xref: NIST Chemistry WebBook:3164-29-2 "CAS Registry Number" xref: ChemIDplus:3164-29-2 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:30924 [Term] id: CHEBI:48929 name: 3-carboxy-2,3-dihydroxypropanoate def: "A tartaric acid anion that has formula C4H5O6." [] synonym: "3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905887 "Beilstein Registry Number" is_a: CHEBI:35396 relationship: is_conjugate_acid_of CHEBI:30929 relationship: is_conjugate_base_of CHEBI:15674 [Term] id: CHEBI:35397 name: tartrate(1-) synonym: "rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:26849 relationship: is_conjugate_acid_of CHEBI:15193 is_a: CHEBI:48929 [Term] id: CHEBI:35398 name: L-tartrate(1-) def: "A tartrate(1-) that has formula C4H5O6." [] synonym: "(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35397 relationship: is_conjugate_base_of CHEBI:15671 relationship: is_enantiomer_of CHEBI:35399 relationship: is_conjugate_acid_of CHEBI:30924 [Term] id: CHEBI:35399 name: D-tartrate(1-) def: "A tartrate(1-) that has formula C4H5O6." [] synonym: "(2S,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326915 "Gmelin Registry Number" xref: Beilstein:3905888 "Beilstein Registry Number" is_a: CHEBI:35397 relationship: is_conjugate_base_of CHEBI:15672 relationship: is_enantiomer_of CHEBI:35398 relationship: is_conjugate_acid_of CHEBI:30927 [Term] id: CHEBI:35400 name: meso-tartrate(1-) def: "A 3-carboxy-2,3-dihydroxypropanoate that has formula C4H5O6." [] synonym: "hydrogen (2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15673 relationship: is_conjugate_acid_of CHEBI:30928 is_a: CHEBI:48929 [Term] id: CHEBI:48930 name: (2R,3S)-3-carboxy-2,3-dihydroxypropanoate def: "A meso-tartrate(1-) that has formula C4H5O6." [] synonym: "(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326917 "Gmelin Registry Number" is_a: CHEBI:35400 relationship: is_enantiomer_of CHEBI:48931 [Term] id: CHEBI:48931 name: (2S,3R)-3-carboxy-2,3-dihydroxypropanoate def: "A meso-tartrate(1-) that has formula C4H5O6." [] synonym: "(2S,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326916 "Gmelin Registry Number" is_a: CHEBI:35400 relationship: is_enantiomer_of CHEBI:48930 [Term] id: CHEBI:24961 name: ketoaldonate synonym: "ketoaldonate" EXACT [ChEBI:] synonym: "ketoaldonates" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:16064 name: keto-3-deoxy-D-manno-octulosonate alt_id: CHEBI:58643 alt_id: CHEBI:11789 alt_id: CHEBI:11787 alt_id: CHEBI:20005 alt_id: CHEBI:59447 def: "A ketoaldonate that has formula C8H13O8." [] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-manno-octulosonate" RELATED [UniProt:] synonym: "3-deoxyoctulosonate" RELATED [ChEBI:] synonym: "C8H13O8" RELATED FORMULA [ChEBI:] synonym: "C8H13O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCXUMVJGMDNG-SHUUEZRQSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01187 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32817 is_a: CHEBI:24961 [Term] id: CHEBI:37448 name: 2-dehydro-3-deoxy-L-fuconate alt_id: CHEBI:11556 alt_id: CHEBI:57961 alt_id: CHEBI:19534 def: "A fuconate that has formula C6H9O5." [] synonym: "2-dehydro-3-deoxy-L-fuconate" EXACT [UniProt:] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IMJSIDKUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:16950 is_a: CHEBI:33769 relationship: has_functional_parent CHEBI:21291 [Term] id: CHEBI:28023 name: 2-dehydro-D-galactonate alt_id: CHEBI:1065 alt_id: CHEBI:19538 def: "A galactonate that has formula C6H9O7." [] synonym: "D-tagatosonate" RELATED [ChEBI:] synonym: "D-lyxo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-UZBSEBFBSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03342 "KEGG COMPOUND" is_a: CHEBI:24961 is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:24148 [Term] id: CHEBI:16699 name: 2-dehydro-3-deoxy-D-arabinonate alt_id: CHEBI:19524 alt_id: CHEBI:11553 alt_id: CHEBI:11554 alt_id: CHEBI:19531 alt_id: CHEBI:19525 alt_id: CHEBI:1054 alt_id: CHEBI:11545 def: "An arabinonate that has formula C5H7O5." [] synonym: "(4S)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24961 is_a: CHEBI:33764 relationship: has_functional_parent CHEBI:16157 relationship: is_conjugate_base_of CHEBI:1060 [Term] id: CHEBI:35173 name: 2-dehydro-3-deoxy-L-arabinonate alt_id: CHEBI:19536 alt_id: CHEBI:1063 alt_id: CHEBI:11555 alt_id: CHEBI:19532 alt_id: CHEBI:17238 alt_id: CHEBI:11557 def: "A ketoaldonate that has formula C5H7O5." [] synonym: "3-deoxy-L-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:17647 relationship: has_functional_parent CHEBI:16501 [Term] id: CHEBI:16669 name: 5-dehydro-2-deoxy-D-gluconate alt_id: CHEBI:12115 alt_id: CHEBI:20560 alt_id: CHEBI:2047 def: "A ketoaldonate that has formula C6H9O6." [] synonym: "2-deoxy-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYNJPYWOSFBAT-CVYQJGLWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03932 "KEGG COMPOUND" is_a: CHEBI:24961 relationship: has_functional_parent CHEBI:18391 [Term] id: CHEBI:28326 name: 2-dehydro-D-xylonate alt_id: CHEBI:19542 alt_id: CHEBI:1069 def: "A xylonate that has formula C5H7O6." [] synonym: "D-threo-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-xylonate" EXACT [KEGG COMPOUND:] synonym: "C5H7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKOHBIIOWAKHMF-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6633130 "Beilstein Registry Number" xref: KEGG COMPOUND:C02928 "KEGG COMPOUND" is_a: CHEBI:24961 is_a: CHEBI:27346 relationship: has_functional_parent CHEBI:17746 [Term] id: CHEBI:22651 name: ascorbate def: "A ketoaldonate that is the conjugate base of ascorbic acid." [] relationship: has_role CHEBI:22586 is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:22652 [Term] id: CHEBI:38290 name: L-ascorbate alt_id: CHEBI:13082 alt_id: CHEBI:13861 def: "The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants." [] synonym: "L-ascorbate(1-)" RELATED [ChEBI:] synonym: "L-ascorbate" EXACT [UniProt:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ascorbate" EXACT [KEGG COMPOUND:] synonym: "Ascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:18450228 "PubMed citation" xref: CiteXplore:19162177 "PubMed citation" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:18678913 "PubMed citation" xref: ChemIDplus:299-36-5 "CAS Registry Number" xref: Beilstein:3549814 "Beilstein Registry Number" xref: Gmelin:506552 "Gmelin Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" is_a: CHEBI:22651 relationship: is_conjugate_base_of CHEBI:29073 relationship: has_role CHEBI:27314 [Term] id: CHEBI:63561 name: ketoaldonate derivative def: "A carbohydrate acid derivative anion that is formally obtained from a ketoaldonate." [] synonym: "ketoaldonate derivatives" RELATED [ChEBI:] is_a: CHEBI:63551 relationship: has_functional_parent CHEBI:24961 [Term] id: CHEBI:25506 name: neuraminates relationship: is_conjugate_base_of CHEBI:25508 is_a: CHEBI:63561 [Term] id: CHEBI:21663 name: N-acylneuraminates synonym: "N-acylneuraminate" RELATED [ChEBI:] is_a: CHEBI:25506 [Term] id: CHEBI:21619 name: N-acetylneuraminates synonym: "N-acetylneuraminate" RELATED [ChEBI:] is_a: CHEBI:21663 [Term] id: CHEBI:35418 name: N-acetylneuraminate alt_id: CHEBI:33987 alt_id: CHEBI:21617 alt_id: CHEBI:12579 alt_id: CHEBI:12471 def: "A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group." [] synonym: "sialate" RELATED [MetaCyc:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-LUWBGTNYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:9227329 "Reaxys Registry Number" xref: MetaCyc:N-ACETYLNEURAMINATE "MetaCyc" is_a: CHEBI:21619 relationship: is_conjugate_base_of CHEBI:17012 [Term] id: CHEBI:27438 name: N-acetylneuraminic acid 9-phosphate alt_id: CHEBI:21618 alt_id: CHEBI:7215 def: "An amino sugar phosphate that has formula C11H20NO12P." [] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-glycero-D-galacto-2-nonulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H20NO12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06241 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35418 is_a: CHEBI:22529 [Term] id: CHEBI:29065 name: N-acetyl-O-acetylneuraminate alt_id: CHEBI:12450 alt_id: CHEBI:21568 synonym: "N-acetyl-O-acetylneuraminates" RELATED [ChEBI:] synonym: "N-acetyl-O-acetylneuraminate" EXACT [UniProt:] is_a: CHEBI:21619 [Term] id: CHEBI:29006 name: N-acetyl-4-O-acetylneuraminate alt_id: CHEBI:12440 alt_id: CHEBI:58646 alt_id: CHEBI:59449 alt_id: CHEBI:21495 def: "Conjugate base of N-acetyl-4-O-acetylneuraminic acid." [] synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-4-O-acetylneuraminate" EXACT [UniProt:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBIMVQYUKOENY-XAGGSGLKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32844 is_a: CHEBI:29065 [Term] id: CHEBI:28944 name: N-acetyl-7-O-acetylneuraminate alt_id: CHEBI:7107 alt_id: CHEBI:21497 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-7-O-acetylneuraminate" EXACT [KEGG COMPOUND:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUOKWMWKFGDUDQ-ZXQYLZRESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04016 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21498 is_a: CHEBI:29065 [Term] id: CHEBI:28999 name: N-acetyl-9-O-acetylneuraminate alt_id: CHEBI:21499 alt_id: CHEBI:7108 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-9-O-acetylneuraminate" EXACT [KEGG COMPOUND:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYWZBRWKDRMPAS-GRRZBWEESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04017 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21500 is_a: CHEBI:29065 [Term] id: CHEBI:58397 name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion def: "The dicarboxylate anion of N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide." [] synonym: "C67H111N4O39R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18163 is_a: CHEBI:21619 is_a: CHEBI:28965 [Term] id: CHEBI:58857 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide anion synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:51013 is_a: CHEBI:21619 [Term] id: CHEBI:57832 name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-) def: "The carboxylate anion of a 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol." [] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" RELATED [UniProt:] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anion" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions" RELATED [ChEBI:] synonym: "C22H32NO18R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16599 is_a: CHEBI:21619 is_a: CHEBI:35757 [Term] id: CHEBI:57646 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion def: "The carboxylate anion of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16121 is_a: CHEBI:21619 is_a: CHEBI:35757 [Term] id: CHEBI:29025 name: N-glycoloylneuraminate alt_id: CHEBI:21729 alt_id: CHEBI:7286 def: "A N-acylneuraminate that has formula C11H18NO10." [] synonym: "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycoloyl-neuraminate" RELATED [KEGG COMPOUND:] synonym: "N-Glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "NeuNGc" RELATED [KEGG COMPOUND:] synonym: "C11H18NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJKUWYYUZCUJX-PGIATKPXSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03410 "KEGG COMPOUND" is_a: CHEBI:21663 [Term] id: CHEBI:25505 name: neuraminate def: "A member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid." [] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO8" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQINXKOTJQCISL-GRCPKETISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25506 relationship: is_conjugate_base_of CHEBI:27851 [Term] id: CHEBI:33549 name: uronate alt_id: CHEBI:27250 alt_id: CHEBI:27251 synonym: "uronates" RELATED [ChEBI:] synonym: "uronate" EXACT [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:24591 name: hexuronate alt_id: CHEBI:60934 def: "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid." [] synonym: "hexuronides" RELATED [ChEBI:] synonym: "hexuronate" EXACT [ChEBI:] synonym: "hexuronates" RELATED [ChEBI:] synonym: "hexuronide" RELATED [ChEBI:] is_a: CHEBI:33549 [Term] id: CHEBI:33900 name: tagaturonate synonym: "tagaturonates" RELATED [ChEBI:] is_a: CHEBI:24591 [Term] id: CHEBI:17886 name: D-tagaturonate alt_id: CHEBI:13026 alt_id: CHEBI:58493 alt_id: CHEBI:4252 alt_id: CHEBI:59451 alt_id: CHEBI:21098 def: "Conjugate base of D-tagaturonic acid." [] synonym: "D-tagaturonate" EXACT [UniProt:] synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-WDCZJNDASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907133 "Beilstein Registry Number" xref: KEGG COMPOUND:C00558 "KEGG COMPOUND" is_a: CHEBI:33900 relationship: is_conjugate_base_of CHEBI:21099 [Term] id: CHEBI:33901 name: fructuronates is_a: CHEBI:24591 [Term] id: CHEBI:24112 name: fructuronate synonym: "fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24113 is_a: CHEBI:33901 [Term] id: CHEBI:16849 name: D-fructuronate alt_id: CHEBI:20936 alt_id: CHEBI:12927 synonym: "D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24112 relationship: is_conjugate_base_of CHEBI:20937 [Term] id: CHEBI:59863 name: D-fructofuranuronate def: "The conjugate base of D-fructofuranuronic acid." [] synonym: "D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronate" RELATED [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-XDJBDKDSSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:4126 is_a: CHEBI:16849 [Term] id: CHEBI:59882 name: alpha-D-fructuronate def: "The alpha-anomer of D-fructuronate." [] synonym: "alpha-D-fructofuranuronate" RELATED [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SYXVZTBSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5270986 "Beilstein Registry Number" is_a: CHEBI:59863 relationship: is_conjugate_base_of CHEBI:47948 [Term] id: CHEBI:59883 name: beta-D-fructuronate def: "The beta-anomer of D-fructuronate." [] synonym: "beta-D-fructofuranuronate" RELATED [ChEBI:] synonym: "alpha-D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SHPLCBCASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5270988 "Beilstein Registry Number" is_a: CHEBI:59863 relationship: is_conjugate_base_of CHEBI:47949 [Term] id: CHEBI:59881 name: keto-D-fructuronate def: "The straight-chain keto form of D-fructuronate." [] synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate" RELATED [IUPAC:] synonym: "keto-D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-WISUUJSJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4138715 "Beilstein Registry Number" is_a: CHEBI:16849 relationship: is_conjugate_base_of CHEBI:47950 [Term] id: CHEBI:33812 name: galacturonates is_a: CHEBI:24591 [Term] id: CHEBI:28737 name: digalacturonate alt_id: CHEBI:23720 alt_id: CHEBI:4542 is_a: CHEBI:33812 relationship: is_conjugate_base_of CHEBI:33809 [Term] id: CHEBI:39473 name: alpha-D,alpha-D-digalacturonate def: "A digalacturonate that has formula C12H16O13." [] synonym: "C12H16O13" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGSYEZFZPOZFNC-MMGXBETBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28737 relationship: is_conjugate_base_of CHEBI:40583 [Term] id: CHEBI:24175 name: galacturonate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33830 is_a: CHEBI:33812 [Term] id: CHEBI:12952 name: aldehydo-D-galacturonate def: "A galacturonate that has formula C6H9O7." [] synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galacturonate" RELATED [KEGG COMPOUND:] synonym: "D-galacturonate" RELATED [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:24175 relationship: is_conjugate_base_of CHEBI:47962 [Term] id: CHEBI:33903 name: glucuronates is_a: CHEBI:24591 [Term] id: CHEBI:24297 name: glucuronate synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24298 is_a: CHEBI:33903 [Term] id: CHEBI:15748 name: D-glucuronate alt_id: CHEBI:21013 alt_id: CHEBI:12975 synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:] synonym: "Glucuronate" RELATED [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] xref: ChEBI:C00191 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4178 is_a: CHEBI:24297 [Term] id: CHEBI:28504 name: dTDP-D-glucuronate alt_id: CHEBI:10523 alt_id: CHEBI:23552 def: "A glucuronate that has formula C16H24N2O17P2." [] synonym: "thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-NESOPGPVSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06017 "KEGG COMPOUND" is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:23557 [Term] id: CHEBI:17856 name: glucuronoxylan 4-O-methyl-D-glucuronate alt_id: CHEBI:24304 alt_id: CHEBI:5428 alt_id: CHEBI:14318 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 [Term] id: CHEBI:17707 name: glucuronoxylan D-glucuronate alt_id: CHEBI:5429 alt_id: CHEBI:24305 alt_id: CHEBI:14319 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 [Term] id: CHEBI:15886 name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate alt_id: CHEBI:9817 alt_id: CHEBI:13454 alt_id: CHEBI:22109 def: "A glucuronate that has formula C17H24N3O18P2." [] synonym: "UDP-N-acetyl-D-glucosaminouronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "C17H24N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:35262 relationship: is_conjugate_base_of CHEBI:52775 [Term] id: CHEBI:28547 name: D-glucuronate 1-phosphate alt_id: CHEBI:4179 alt_id: CHEBI:21014 def: "A carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate." [] synonym: "1-O-phosphono-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05385 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15748 relationship: is_conjugate_base_of CHEBI:35145 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:17117 name: 5-dehydro-4-deoxy-D-glucuronate alt_id: CHEBI:12118 alt_id: CHEBI:20562 alt_id: CHEBI:11985 alt_id: CHEBI:58267 alt_id: CHEBI:2049 def: "The anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid." [] synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "4-Deoxy-L-threo-5-hexosulose uronate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [IUPAC:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-UCORVYFPSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16630576 "PubMed citation" xref: CiteXplore:21147778 "PubMed citation" xref: CiteXplore:16893885 "PubMed citation" xref: CiteXplore:19416976 "PubMed citation" xref: CiteXplore:15148314 "PubMed citation" xref: CiteXplore:10441389 "PubMed citation" xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17782 is_a: CHEBI:33903 [Term] id: CHEBI:24463 name: guluronates is_a: CHEBI:24591 [Term] id: CHEBI:33816 name: guluronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24464 is_a: CHEBI:24463 [Term] id: CHEBI:33817 name: L-guluronate def: "A guluronate that has formula C6H9O7." [] synonym: "L-guluronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33816 relationship: is_conjugate_base_of CHEBI:28378 [Term] id: CHEBI:22424 name: alpha-L-guluronate is_a: CHEBI:33817 [Term] id: CHEBI:27759 name: poly[(1->4)-alpha-L-guluronate] alt_id: CHEBI:8291 alt_id: CHEBI:26169 is_a: CHEBI:24463 [Term] id: CHEBI:24768 name: iduronates is_a: CHEBI:24591 [Term] id: CHEBI:33820 name: iduronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24769 is_a: CHEBI:24768 [Term] id: CHEBI:21338 name: L-iduronate def: "An iduronate that has formula C6H9O7." [] synonym: "L-iduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33820 relationship: is_conjugate_base_of CHEBI:28481 [Term] id: CHEBI:17683 name: UDP-L-iduronic acid alt_id: CHEBI:22107 alt_id: CHEBI:9815 alt_id: CHEBI:13492 def: "An iduronate that has formula C15H22N2O18P2." [] synonym: "uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-iduronate" RELATED [KEGG COMPOUND:] synonym: "UDP-L-iduronic acid" EXACT [UniProt:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02330 "KEGG COMPOUND" is_a: CHEBI:24768 relationship: has_functional_parent CHEBI:47903 relationship: is_conjugate_acid_of CHEBI:58233 is_a: CHEBI:17297 [Term] id: CHEBI:25175 name: mannuronates synonym: "mannuronate" RELATED [ChEBI:] is_a: CHEBI:24591 [Term] id: CHEBI:27763 name: polymannuronate alt_id: CHEBI:8308 alt_id: CHEBI:26190 is_a: CHEBI:25175 [Term] id: CHEBI:33821 name: mannuronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:25176 is_a: CHEBI:25175 [Term] id: CHEBI:30624 name: D-mannuronate alt_id: CHEBI:13004 alt_id: CHEBI:57687 alt_id: CHEBI:21063 def: "A mannuronate that has formula C6H9O7." [] synonym: "D-Mannuronate" EXACT [KEGG COMPOUND:] synonym: "D-mannuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannuronate" EXACT [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-MBMOQRBOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:33821 relationship: is_conjugate_base_of CHEBI:16224 [Term] id: CHEBI:62482 name: 4-deoxy-beta-L-threo-hex-4-enopyranuronate def: "A hexuronate that results from the removal of a proton from the carboxy group of 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid." [] synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT [UniProt:] synonym: "4-deoxy-L-threo-5-hexosulose-uronate" RELATED [ChEBI:] synonym: "(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate" RELATED [ChEBI:] synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT [ChEBI:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKKJSVSFCTLRY-DJSBZWDSSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13122 "MetaCyc" xref: CiteXplore:16870154 "PubMed citation" xref: CiteXplore:15906318 "PubMed citation" xref: CiteXplore:16781735 "PubMed citation" is_a: CHEBI:24591 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62479 [Term] id: CHEBI:62478 name: 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-) def: "A hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose." [] synonym: "2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose" RELATED [UniProt:] synonym: "6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "C12H17O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBUKNNGDHZLXKG-UYKOWFBBSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16870154 "PubMed citation" xref: MetaCyc:CPD-13121 "MetaCyc" xref: CiteXplore:15906318 "PubMed citation" xref: CiteXplore:16781735 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62476 is_a: CHEBI:24591 [Term] id: CHEBI:22299 name: aldonate synonym: "aldonate" EXACT [ChEBI:] synonym: "aldonates" RELATED [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:33760 name: hexonate synonym: "aldohexonates" RELATED [ChEBI:] synonym: "hexonates" RELATED [ChEBI:] synonym: "hexonate" EXACT [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:33769 name: fuconates is_a: CHEBI:33760 [Term] id: CHEBI:24115 name: fuconate synonym: "6-deoxygalactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24116 is_a: CHEBI:33769 [Term] id: CHEBI:35372 name: D-fuconate alt_id: CHEBI:12928 alt_id: CHEBI:57910 alt_id: CHEBI:20938 def: "The conjugate base of D-fuconic acid; major species at pH 7.3." [] synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fuconate" EXACT [UniProt:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-MGCNEYSASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6115580 "Beilstein Registry Number" is_a: CHEBI:24115 relationship: is_conjugate_base_of CHEBI:16824 [Term] id: CHEBI:21291 name: L-fuconate def: "A fuconate that has formula C6H11O6." [] synonym: "L-Fuconate" EXACT [KEGG COMPOUND:] synonym: "6-deoxy-L-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24115 relationship: is_conjugate_base_of CHEBI:17291 [Term] id: CHEBI:33778 name: galactonates is_a: CHEBI:33760 [Term] id: CHEBI:33531 name: galactosaminate alt_id: CHEBI:24153 alt_id: CHEBI:24152 synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:24148 relationship: is_conjugate_base_of CHEBI:24157 [Term] id: CHEBI:46642 name: D-galactosaminate def: "A galactosaminate that has formula C6H12NO6." [] synonym: "2-amino-2-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4906126 "Beilstein Registry Number" is_a: CHEBI:33531 relationship: is_conjugate_base_of CHEBI:46641 [Term] id: CHEBI:24148 name: galactonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24149 is_a: CHEBI:33778 [Term] id: CHEBI:12931 name: D-galactonate def: "A galactonate compound having D-configuration." [] synonym: "D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24148 relationship: is_conjugate_base_of CHEBI:16534 relationship: is_enantiomer_of CHEBI:53071 [Term] id: CHEBI:28655 name: N-acetyl-D-galactosaminate alt_id: CHEBI:21607 alt_id: CHEBI:7200 def: "A galactonate that has formula C8H14NO7." [] synonym: "N-Acetylgalactosaminate" RELATED [KEGG COMPOUND:] synonym: "C8H14NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-MVIOUDGNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:12931 relationship: is_conjugate_base_of CHEBI:38440 [Term] id: CHEBI:53071 name: L-galactonate def: "A galactonate that is the conjugate base of L-galactonic acid." [] synonym: "L-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906527 "Beilstein Registry Number" xref: Patent:US4246348 "Patent" xref: MetaCyc:CPD0-1083 "MetaCyc" xref: CiteXplore:381020 "PubMed citation" is_a: CHEBI:24148 relationship: is_conjugate_base_of CHEBI:37425 relationship: is_enantiomer_of CHEBI:12931 [Term] id: CHEBI:33804 name: gluconates is_a: CHEBI:33760 [Term] id: CHEBI:24265 name: gluconate synonym: "gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24266 is_a: CHEBI:33804 [Term] id: CHEBI:18391 name: D-gluconate alt_id: CHEBI:12955 alt_id: CHEBI:20983 alt_id: CHEBI:20985 def: "A gluconate having D-configuration." [] synonym: "Glycogenate" RELATED [HMDB:] synonym: "Dextronate" RELATED [HMDB:] synonym: "2,3,4,5,6-pentahydroxyhexanoate" RELATED [HMDB:] synonym: "Maltonate" RELATED [HMDB:] synonym: "Glyconate" RELATED [HMDB:] synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00625 "HMDB" xref: CiteXplore:17439666 "PubMed citation" xref: MetaCyc:GLUCONATE "MetaCyc" xref: Beilstein:3906521 "Beilstein Registry Number" xref: Gmelin:83544 "Gmelin Registry Number" xref: Reaxys:3906521 "Reaxys Registry Number" xref: ChEBI:C00257 "KEGG COMPOUND" relationship: has_role CHEBI:26619 is_a: CHEBI:24265 relationship: is_conjugate_base_of CHEBI:33198 [Term] id: CHEBI:33805 name: 2-amino-2-deoxy-D-gluconate alt_id: CHEBI:19444 alt_id: CHEBI:11503 alt_id: CHEBI:20992 alt_id: CHEBI:12960 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid." [] synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17784 relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:58269 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:16808 name: 2-dehydro-D-gluconate alt_id: CHEBI:58512 alt_id: CHEBI:11559 alt_id: CHEBI:59504 alt_id: CHEBI:1066 alt_id: CHEBI:19539 def: "Conjugate base of 2-dehydro-D-gluconic acid." [] synonym: "2-dehydro-D-gluconate" EXACT [UniProt:] synonym: "D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "2-dehydro-D-gluconate" EXACT [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907127 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:27469 is_a: CHEBI:35179 is_a: CHEBI:24966 [Term] id: CHEBI:11449 name: 2,5-didehydro-D-gluconate alt_id: CHEBI:58428 def: "Conjugate base of 2,5-didehydro-D-gluconic acid." [] synonym: "2,5-Didehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "D-threo-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,5-hexodiulosonate" RELATED [ChEBI:] synonym: "2,5-didehydro-D-gluconate" EXACT [UniProt:] synonym: "2-Dehydro-L-idonate" RELATED [KEGG COMPOUND:] synonym: "2,5-diketo-D-gluconate" RELATED [ChEBI:] synonym: "2,5-diketogluconate" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMWXENJQAINCC-DMTCNVIQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3671140 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18281 relationship: has_functional_parent CHEBI:18391 is_a: CHEBI:35179 [Term] id: CHEBI:16863 name: 6-phospho-D-gluconate alt_id: CHEBI:12232 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid." [] synonym: "6-O-phosphono-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:48928 relationship: is_conjugate_acid_of CHEBI:58759 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:38439 name: N-acetyl-D-glucosaminate alt_id: CHEBI:12454 alt_id: CHEBI:57960 alt_id: CHEBI:38438 def: "A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3." [] synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosaminate" EXACT [UniProt:] synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-DBRKOABJSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" is_a: CHEBI:63551 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:16948 [Term] id: CHEBI:20984 name: D-gluconate adduct synonym: "D-gluconate adduct" EXACT [ChEBI:] synonym: "D-gluconate adducts" RELATED [ChEBI:] is_a: CHEBI:33804 [Term] id: CHEBI:28312 name: chlorhexidine gluconate alt_id: CHEBI:23112 alt_id: CHEBI:3615 def: "A D-gluconate adduct that has formula C34H54Cl2N10O14." [] synonym: "chlorhexidine D-digluconate" RELATED [ChemIDplus:] synonym: "Peridex" RELATED [KEGG DRUG:] synonym: "Hibiclens" RELATED [KEGG DRUG:] synonym: "chlorhexidine di-D-gluconate" RELATED [ChemIDplus:] synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine digluconate" RELATED [KEGG DRUG:] synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H54Cl2N10O14" RELATED FORMULA [ChEBI:] synonym: "C22H30Cl2N10.2C6H12O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZIYKJHYYHPJIB-UUPCJSQJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00858 "KEGG DRUG" xref: Beilstein:4348068 "Beilstein Registry Number" xref: KEGG DRUG:18472-51-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:3614 relationship: has_role CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:20984 [Term] id: CHEBI:27502 name: quinidine D-gluconate alt_id: CHEBI:8720 alt_id: CHEBI:26495 def: "A D-gluconate adduct that has formula C26H36N2O9." [] synonym: "(9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinidine gluconate" RELATED [KEGG COMPOUND:] synonym: "C26H36N2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHKUDCCTVQUHJQ-LCYSNFERSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6113959 "Beilstein Registry Number" xref: ChemIDplus:7054-25-3 "CAS Registry Number" xref: ChEMBL:774388 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28593 is_a: CHEBI:20984 [Term] id: CHEBI:28148 name: sodium stibogluconate alt_id: CHEBI:26716 alt_id: CHEBI:9181 def: "A D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis." [] synonym: "Antimony (V) derivative of sodium gluconate" RELATED [ChemIDplus:] synonym: "Antimony sodium gluconate" RELATED [ChemIDplus:] synonym: "Stibanate" RELATED [ChemIDplus:] synonym: "Stibatin" RELATED [ChemIDplus:] synonym: "estibogluconato sodico" RELATED INN [ChemIDplus:] synonym: "natrii stibogluconas" RELATED INN [ChemIDplus:] synonym: "Myostibin" RELATED [ChemIDplus:] synonym: "Pentostam" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:] synonym: "Stibanose" RELATED [ChemIDplus:] synonym: "stibogluconate de sodium" RELATED INN [ChemIDplus:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium stibogluconate" RELATED INN [ChemIDplus:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate" RELATED [IUPAC:] synonym: "Stibinol" RELATED [ChemIDplus:] synonym: "C12H35Na3O26Sb2" RELATED FORMULA [ChEBI:] synonym: "C12H17O17Sb2.9H2O.3Na" RELATED FORMULA [KEGG DRUG:] synonym: "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQDGWZZYGYKDLR-UZVLBLASSA-K" RELATED InChIKey [ChEBI:] xref: DrugBank:DB05630 "DrugBank" xref: KEGG DRUG:D00582 "KEGG DRUG" xref: KEGG DRUG:16037-91-5 "CAS Registry Number" xref: ChemIDplus:16037-91-5 "CAS Registry Number" xref: KEGG COMPOUND:C07638 "KEGG COMPOUND" relationship: has_role CHEBI:35820 is_a: CHEBI:20984 [Term] id: CHEBI:60978 name: ketogluconate def: "A gluconate that contains a ketonic carbonyl group." [] synonym: "dehydrogluconate" RELATED [ChEBI:] synonym: "dehydrogluconates" RELATED [ChEBI:] synonym: "ketogluconates" RELATED [ChEBI:] is_a: CHEBI:33804 [Term] id: CHEBI:24966 name: keto-D-gluconate alt_id: CHEBI:60796 def: "A ketogluconate of D-configuration" [] synonym: "dehydro-D-gluconate" RELATED [ChEBI:] synonym: "dehydro-D-gluconates" RELATED [ChEBI:] is_a: CHEBI:60978 [Term] id: CHEBI:33864 name: gulonates is_a: CHEBI:33760 [Term] id: CHEBI:24461 name: gulonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24462 is_a: CHEBI:33864 [Term] id: CHEBI:13115 name: L-gulonate def: "A gulonate that has formula C6H11O7." [] synonym: "L-Gulonate" EXACT [KEGG COMPOUND:] synonym: "L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Gulonate" RELATED [KEGG COMPOUND:] synonym: "L-gulonate" EXACT [UniProt:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" is_a: CHEBI:24461 relationship: is_conjugate_base_of CHEBI:16154 [Term] id: CHEBI:36602 name: 2-dehydro-L-idonate def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O7." [] synonym: "L-xylo-hex-2-ulosonate" RELATED [IUPAC:] synonym: "L-Sorbosonate" RELATED [KEGG COMPOUND:] synonym: "2-Keto-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:] synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-L-gulonate" RELATED [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15673 "KEGG COMPOUND" xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17796 relationship: is_conjugate_base_of CHEBI:19543 relationship: has_functional_parent CHEBI:13115 is_a: CHEBI:35179 [Term] id: CHEBI:55447 name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonate def: "The conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." [] synonym: "PjCHO anion" RELATED [ChEBI:] synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "PjCHO" RELATED [ChEBI:] synonym: "C21H19O14S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/p-1/t11-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADXDKVCSBABQQD-BHJHUSPKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 relationship: is_conjugate_base_of CHEBI:55446 [Term] id: CHEBI:55450 name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate def: "The conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid." [] synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:] synonym: "(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-{[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl sufatase-treated PjCHO (anion)" RELATED [ChEBI:] synonym: "C21H19O11" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/p-1/t12-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJTESQJBYIKX-MJBIGMRFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 relationship: is_conjugate_base_of CHEBI:55449 [Term] id: CHEBI:33865 name: rhamnonates is_a: CHEBI:33760 [Term] id: CHEBI:26544 name: rhamnonate synonym: "C6H11O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21376 is_a: CHEBI:33865 [Term] id: CHEBI:59531 name: F420-0(2-) def: "The dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." [] synonym: "F420-0" RELATED [ChEBI:] synonym: "F420-0 dianion" RELATED [ChEBI:] synonym: "coenzyme F420-0 dianion" RELATED [ChEBI:] synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme F420-0(2-)" RELATED [ChEBI:] synonym: "C19H20N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNHKLTYSDLGJSR-GQPBWUKJSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59532 relationship: has_functional_parent CHEBI:45013 is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:26544 is_a: CHEBI:59535 [Term] id: CHEBI:33866 name: mannonates is_a: CHEBI:33760 [Term] id: CHEBI:33526 name: mannonate relationship: is_conjugate_base_of CHEBI:21054 is_a: CHEBI:33866 [Term] id: CHEBI:17767 name: D-mannonate alt_id: CHEBI:21052 alt_id: CHEBI:12998 alt_id: CHEBI:58654 def: "A mannonate that has formula C6H11O7." [] synonym: "D-Mannonate" EXACT [KEGG COMPOUND:] synonym: "D-mannonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannonate" EXACT [UniProt:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-MBMOQRBOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:33526 relationship: is_conjugate_base_of CHEBI:33076 [Term] id: CHEBI:33867 name: idonates is_a: CHEBI:33760 [Term] id: CHEBI:33529 name: idonate alt_id: CHEBI:24767 alt_id: CHEBI:33528 synonym: "idonates" RELATED [ChEBI:] synonym: "C5H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21337 is_a: CHEBI:33867 [Term] id: CHEBI:17796 name: L-idonate alt_id: CHEBI:13126 alt_id: CHEBI:57659 alt_id: CHEBI:58494 alt_id: CHEBI:21335 alt_id: CHEBI:6250 def: "An optically active form of idonate having L-configuration; major species at pH 7.3." [] synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-idonate" EXACT [UniProt:] synonym: "L-Idonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:L-IDONATE "MetaCyc" xref: Beilstein:3906522 "Beilstein Registry Number" xref: KEGG COMPOUND:C00770 "KEGG COMPOUND" xref: KEGG COMPOUND:1114-17-6 "CAS Registry Number" is_a: CHEBI:33529 relationship: is_conjugate_base_of CHEBI:21336 [Term] id: CHEBI:33868 name: altronates is_a: CHEBI:33760 [Term] id: CHEBI:33530 name: altronate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33532 is_a: CHEBI:33868 [Term] id: CHEBI:17360 name: D-altronate alt_id: CHEBI:12908 alt_id: CHEBI:58707 alt_id: CHEBI:4095 alt_id: CHEBI:20904 def: "Conjugate base of D-altronic acid." [] synonym: "D-altronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altronate" EXACT [UniProt:] synonym: "D-Altronate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-AIHAYLRMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906526 "Beilstein Registry Number" xref: KEGG COMPOUND:C00817 "KEGG COMPOUND" is_a: CHEBI:33530 relationship: is_conjugate_base_of CHEBI:46644 [Term] id: CHEBI:33761 name: pentonate synonym: "pentonates" RELATED [ChEBI:] synonym: "aldopentonates" RELATED [ChEBI:] synonym: "pentonate" EXACT [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:33764 name: arabinonates is_a: CHEBI:33761 [Term] id: CHEBI:22595 name: arabinonate relationship: is_conjugate_base_of CHEBI:33509 is_a: CHEBI:33764 [Term] id: CHEBI:16157 name: D-arabinonate alt_id: CHEBI:58491 alt_id: CHEBI:59450 alt_id: CHEBI:20911 alt_id: CHEBI:12913 alt_id: CHEBI:4101 def: "Conjugate base of D-arabinonic acid." [] synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3589753 "Beilstein Registry Number" xref: KEGG COMPOUND:C00878 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16501 relationship: is_conjugate_base_of CHEBI:20912 is_a: CHEBI:22595 [Term] id: CHEBI:16501 name: L-arabinonate alt_id: CHEBI:13074 alt_id: CHEBI:59448 alt_id: CHEBI:6179 alt_id: CHEBI:58656 alt_id: CHEBI:21228 def: "Conjugate base of L-arabinonic acid." [] synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinonate" EXACT [UniProt:] synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-YVZJFKFKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5512976 "Beilstein Registry Number" xref: KEGG COMPOUND:C00545 "KEGG COMPOUND" xref: KEGG COMPOUND:608-53-7 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16157 relationship: is_conjugate_base_of CHEBI:33510 is_a: CHEBI:22595 [Term] id: CHEBI:33766 name: L-arabinonates relationship: has_functional_parent CHEBI:16501 is_a: CHEBI:22595 [Term] id: CHEBI:33869 name: ribonates is_a: CHEBI:33761 [Term] id: CHEBI:33527 name: ribonate is_a: CHEBI:33869 [Term] id: CHEBI:17773 name: D-ribonate alt_id: CHEBI:59454 alt_id: CHEBI:4232 alt_id: CHEBI:58492 alt_id: CHEBI:21076 alt_id: CHEBI:13010 def: "Conjugate base of D-ribonic acid." [] synonym: "D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribonate" EXACT [KEGG COMPOUND:] synonym: "D-ribonate" EXACT [UniProt:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01685 "KEGG COMPOUND" xref: Beilstein:3905365 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:21077 is_a: CHEBI:33527 [Term] id: CHEBI:27346 name: xylonates is_a: CHEBI:33761 [Term] id: CHEBI:27345 name: xylonate synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27346 relationship: is_conjugate_base_of CHEBI:33828 [Term] id: CHEBI:17746 name: D-xylonate alt_id: CHEBI:13029 alt_id: CHEBI:21113 def: "A xylonate that has formula C5H9O6." [] synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-FLRLBIABSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:27345 relationship: is_enantiomer_of CHEBI:28146 relationship: is_conjugate_base_of CHEBI:48093 [Term] id: CHEBI:28146 name: L-xylonate alt_id: CHEBI:33827 alt_id: CHEBI:21420 def: "A xylonate that has formula C5H9O6." [] synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:17746 relationship: is_conjugate_base_of CHEBI:48092 is_a: CHEBI:27345 [Term] id: CHEBI:33762 name: tetronate synonym: "aldotetronates" RELATED [ChEBI:] synonym: "tetronate" EXACT [ChEBI:] synonym: "tetronates" RELATED [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:49061 name: 2,3,4-trihydroxybutanoate is_a: CHEBI:33762 [Term] id: CHEBI:15243 name: threonate is_a: CHEBI:49061 [Term] id: CHEBI:45912 name: D-threonate def: "A threonate that has formula C4H7O5." [] synonym: "(2S,3R)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "THREONATE ION" RELATED [PDBeChem:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4664613 "Beilstein Registry Number" xref: PDBeChem:THE "PDBeChem" is_a: CHEBI:15243 relationship: is_conjugate_base_of CHEBI:49059 [Term] id: CHEBI:33763 name: trionate synonym: "trionates" RELATED [ChEBI:] synonym: "aldotrionates" RELATED [ChEBI:] synonym: "trionate" EXACT [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:24347 name: glycerates is_a: CHEBI:33763 [Term] id: CHEBI:26964 name: thioglycerates is_a: CHEBI:24347 [Term] id: CHEBI:26963 name: thioglycerate is_a: CHEBI:26964 [Term] id: CHEBI:33871 name: glycerate synonym: "C3H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24347 [Term] id: CHEBI:16659 name: D-glycerate alt_id: CHEBI:12985 alt_id: CHEBI:10999 alt_id: CHEBI:21027 def: "A propanoate anion substituted at positions 2 and 3 by hydroxy groups." [] synonym: "alpha,beta-Hydroxypropionate" RELATED [HMDB:] synonym: "(R)-glycerate" RELATED [HMDB:] synonym: "(R)-glycerate anion" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6114954 "Beilstein Registry Number" xref: Reaxys:6114954 "Reaxys Registry Number" xref: MetaCyc:GLYCERATE "MetaCyc" xref: Wikipedia:Glyceric_acid "Wikipedia" xref: HMDB:HMDB00139 "HMDB" xref: Gmelin:1146853 "Gmelin Registry Number" xref: ChEBI:C00258 "KEGG COMPOUND" is_a: CHEBI:33871 relationship: is_conjugate_base_of CHEBI:32398 [Term] id: CHEBI:61304 name: phosphoglycerate def: "A glycerate in which at least one of the hydroxy groups has been phosphorylated." [] synonym: "phosphoglycerates" RELATED [ChEBI:] is_a: CHEBI:24347 [Term] id: CHEBI:19324 name: 2,3-bisphosphoglycerate def: "A phosphoglycerate that has formula C3H3O10P2." [] synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diphosphoglycerate" RELATED [ChEBI:] synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28907 is_a: CHEBI:61304 [Term] id: CHEBI:58658 name: alpha-D-galacturonate def: "Conjugate base of alpha-D-galacturonic acid." [] synonym: "alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5747263 "Beilstein Registry Number" xref: Gmelin:331607 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33885 is_a: CHEBI:33721 [Term] id: CHEBI:59200 name: (2xi)-D-gluco-heptonate def: "The monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid." [] synonym: "(2xi)-D-glycero-D-gulo-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate(1-)" RELATED [ChEBI:] synonym: "(2xi)-D-gluco-heptonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2xi)-D-glycero-D-gulo-heptonate(1-)" RELATED [ChEBI:] synonym: "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate" RELATED [IUPAC:] synonym: "C7H13O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWMLJOLKUYYJFJ-GASJEMHNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59201 is_a: CHEBI:33721 [Term] id: CHEBI:58720 name: D-glucopyranuronate def: "Conjugate base of D-glucopyranuronic acid." [] synonym: "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:] synonym: "D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4189951 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:47952 is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:58852 name: 5-deoxy-D-glucuronate def: "Conjugate base of 5-deoxy-D-glucuronic acid." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxohexanoate" RELATED [ChEBI:] synonym: "5-deoxy-D-xylo-hexuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPITTXOWHLWIEK-IWGUZYHVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50923 is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:57541 name: 2-(alpha-D-mannosyl)-D-glycerate def: "Conjugate base of 2-(alpha-D-mannosyl)-D-glyceric acid" [] synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl)-D-glycerate anion" RELATED [ChEBI:] synonym: "C9H15O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-SAYMMRJXSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3686745 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15847 is_a: CHEBI:33721 [Term] id: CHEBI:60331 name: 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate def: "An organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group." [] synonym: "(2R)-3-hydroxy-2-[(6-O-phosphonato-alpha-D-mannopyranosyl)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl-6-phosphate)-D-glycerate" RELATED [ChEBI:] synonym: "C9H14O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1063 "MetaCyc" xref: SUBMITTER:C16699 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:57541 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61001 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57544 name: 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) def: "Dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups." [] synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactopyranuronate" RELATED [ChEBI:] synonym: "4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "C12H14O12" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-HFKJOTJWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15863 is_a: CHEBI:33721 is_a: CHEBI:28965 [Term] id: CHEBI:57653 name: 2-deoxy-D-gluconate def: "The conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "(3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoate" RELATED [ChEBI:] synonym: "2-deoxy-D-gluconate anion" RELATED [ChEBI:] synonym: "2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PALQXFMLVVWXFD-MRKVFDINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16138 is_a: CHEBI:33721 [Term] id: CHEBI:57655 name: 3-dehydro-L-gulonate def: "The conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3." [] synonym: "L-xylo-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-L-gulonate anion" RELATED [ChEBI:] synonym: "(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate" RELATED [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16142 is_a: CHEBI:33721 [Term] id: CHEBI:60189 name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-) def: "The dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid." [] synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate(2-)" RELATED [ChEBI:] synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [UniProt:] synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate(2-)" RELATED [ChEBI:] synonym: "C12H14O12" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-GAWNPARCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:27450 [Term] id: CHEBI:57839 name: 3-dehydro-2-deoxy-D-gluconate def: "The conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "2-deoxy-D-erythro-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-2-deoxy-D-gluconate(1-)" RELATED [ChEBI:] synonym: "3-dehydro-2-deoxy-D-gluconate cation" RELATED [ChEBI:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNLFCQPCBQQMHK-XINAWCOVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16622 is_a: CHEBI:33721 [Term] id: CHEBI:57989 name: 2-dehydro-3-deoxy-D-galactonate def: "The conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." [] synonym: "3-deoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-galactonate(1-)" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-galactonate anion" RELATED [ChEBI:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665507 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17028 is_a: CHEBI:33721 [Term] id: CHEBI:57990 name: 2-dehydro-3-deoxy-D-gluconate def: "The conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-D-gluconate anion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-gluconate(1-)" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16794308 "PubMed citation" xref: Reaxys:6697389 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17032 is_a: CHEBI:33721 is_a: CHEBI:35179 [Term] id: CHEBI:58098 name: 2-dehydro-3-deoxy-D-glucarate(2-) def: "Dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-glucarate dianion" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-OKKQSCSOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17305 is_a: CHEBI:33721 [Term] id: CHEBI:58118 name: L-rhamnonate def: "A carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3." [] synonym: "L-rhamnonate(1-)" RELATED [ChEBI:] synonym: "L-rhamnonate anion" RELATED [ChEBI:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-QMKXCQHVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17357 is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:58143 name: 5-dehydro-D-gluconate def: "The conjugate base of 5-dehydro-D-gluconic acid; major species at pH 7.3." [] synonym: "D-xylo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-D-gluconate anion" RELATED [ChEBI:] synonym: "5-dehydro-D-gluconate(1-)" RELATED [ChEBI:] synonym: "5-dehydro-D-gluconate" EXACT [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-MROZADKFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17426 is_a: CHEBI:33721 is_a: CHEBI:35757 [Term] id: CHEBI:58187 name: alginate def: "The ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3." [] synonym: "(alginate)n" RELATED [ChEBI:] synonym: "alginate" EXACT [UniProt:] synonym: "alginate anion" RELATED [ChEBI:] synonym: "(C12H14O12)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17548 is_a: CHEBI:33721 is_a: CHEBI:60164 [Term] id: CHEBI:58230 name: 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) def: "A carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3." [] synonym: "2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronate" RELATED [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate" RELATED [ChEBI:] synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate dianion" RELATED [ChEBI:] synonym: "C12H16O13" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNADAQGVSDVMI-CCLDAEICSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17676 is_a: CHEBI:33721 is_a: CHEBI:28965 [Term] id: CHEBI:57441 name: 2,3-diketogulonate def: "A dioxo monocarboxylic acid anion that is the conjugate base of 2,3-diketogulonic acid, and the major species at pH 7.3." [] synonym: "L-threo-hexo-2,3-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-L-gulonate" RELATED [ChEBI:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dioxo-L-gulonate(1-)" RELATED [ChEBI:] synonym: "2,3-dioxo-L-gulonic" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:16698813 "PubMed citation" xref: CiteXplore:17222174 "PubMed citation" xref: Beilstein:3907464 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15622 is_a: CHEBI:35979 is_a: CHEBI:36059 is_a: CHEBI:33721 [Term] id: CHEBI:58371 name: 2-dehydro-3-deoxy-L-rhamnonate def: "A carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-L-rhamnonate" EXACT [UniProt:] synonym: "2-dehydro-3-deoxy-L-rhamnonate anion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-L-rhamnonate(1-)" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18078 is_a: CHEBI:33721 [Term] id: CHEBI:58378 name: 2-dehydro-3-deoxy-D-fuconate def: "A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3,6-dideoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-fuconate(1-)" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-fuconate anion" RELATED [ChEBI:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-QWWZWVQMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18104 is_a: CHEBI:33721 [Term] id: CHEBI:63254 name: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-) def: "A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3." [] synonym: "beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)" RELATED [ChEBI:] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)" RELATED [ChEBI:] synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose(1-)" RELATED [ChEBI:] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [UniProt:] synonym: "C24H37O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMDPLHPAGLYHCI-DPADXCMISA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21147778 "PubMed citation" xref: CiteXplore:16630576 "PubMed citation" xref: CiteXplore:16893885 "PubMed citation" xref: CiteXplore:19416976 "PubMed citation" xref: CiteXplore:15148314 "PubMed citation" xref: CiteXplore:10441389 "PubMed citation" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:62763 [Term] id: CHEBI:63551 name: carbohydrate acid derivative anion def: "A carboxylic acid anion resulting from the deprotonation of the carboxy group of a carbohydrate acid derivative." [] synonym: "carbohydrate acid derivative anions" RELATED [ChEBI:] synonym: "carbohydrate acid anion derivatives" RELATED [ChEBI:] synonym: "carbohydrate acid anion derivative" RELATED [ChEBI:] is_a: CHEBI:29067 is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:33721 relationship: is_conjugate_base_of CHEBI:63436 [Term] id: CHEBI:60065 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "A carbohydrate acid derivative anion that is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15681 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58665 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "A carbohydrate acid derivative anion that is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C56H95N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:36528 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:60079 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "A monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the carboxy group on the N-acetylneuraminyl residue; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:36508 relationship: is_conjugate_base_of CHEBI:15679 is_a: CHEBI:35757 is_a: CHEBI:63551 [Term] id: CHEBI:60040 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-) def: "A monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue." [] synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [UniProt:] synonym: "C25H41N2O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17725 is_a: CHEBI:35757 is_a: CHEBI:63551 [Term] id: CHEBI:61496 name: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose" RELATED [SUBMITTER:] synonym: "lipid III" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-Fuc4NAc-PP-lipid" RELATED [SUBMITTER:] synonym: "4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate" RELATED [UniProt:] synonym: "C55-PP-GlcNAc-ManNAcA-Fuc4NAc" RELATED [SUBMITTER:] synonym: "C79H126N3O22P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSONHUYFSWYIME-QSIPGKSISA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C55-PP-GLCNAC-MANNACA-FUC4NAC "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61533 is_a: CHEBI:35757 is_a: CHEBI:63551 [Term] id: CHEBI:58899 name: alpha-D-glucosiduronate def: "The carboxylate anion formed from an alpha-D-glucosiduronic acid" [] synonym: "C6H8O7R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52773 is_a: CHEBI:63551 [Term] id: CHEBI:61495 name: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-) def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3." [] synonym: "beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid II(3-)" RELATED [SUBMITTER:] synonym: "C55-PP-GlcNAc-ManNAcA(3-)" RELATED [SUBMITTER:] synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)" RELATED [ChEBI:] synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)" RELATED [ChEBI:] synonym: "Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate(3-)" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-PP-lipid(3-)" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-pyrophosphorylundecaprenol(3-)" RELATED [SUBMITTER:] synonym: "C71H113N2O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGGNUSEBUZFTR-YETNCWQZSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C55-PP-GLCNAC-MANNACA "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61561 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:63263 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-) def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc." [] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc" RELATED [UniProt:] synonym: "C14H20NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-MUODBDBBSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:46280 is_a: CHEBI:63551 [Term] id: CHEBI:63280 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-) def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc." [] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc" RELATED [UniProt:] synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc(1)" RELATED [ChEBI:] synonym: "C14H20NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63279 is_a: CHEBI:63551 [Term] id: CHEBI:61757 name: beta-L-Ara4N-(KDO)2-lipid IVA(4-) def: "The organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3." [] synonym: "C89H159N3O40P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVGFRSPDCVBFZ-FMIAHSSQSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" relationship: is_conjugate_base_of CHEBI:61755 is_a: CHEBI:58945 is_a: CHEBI:63551 [Term] id: CHEBI:58690 name: 1,6-anhydro-N-acetyl-beta-muramate def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid." [] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFEGYUMHFZOYIY-YVNCZSHWSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-882 "MetaCyc" relationship: is_conjugate_base_of CHEBI:40666 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58186 name: 1-phosphonato-alpha-D-galacturonate(3-) def: "An organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3." [] synonym: "1-phosphonato-alpha-D-galacturonate trianion" RELATED [ChEBI:] synonym: "1-phosphonato-alpha-D-galacturonate" RELATED [ChEBI:] synonym: "D-galacturonate 1-phosphate" RELATED [ChEBI:] synonym: "D-galacturonate 1-phosphate(3-)" RELATED [ChEBI:] synonym: "1-O-phosphonato-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-DTEWXJGMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17543 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57897 name: 1-phosphonato-alpha-D-glucuronate(3-) def: "An organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3." [] synonym: "1-phosphonato-alpha-D-glucuronate" RELATED [ChEBI:] synonym: "1-phosphonato-alpha-D-glucuronate trianion" RELATED [ChEBI:] synonym: "alpha-D-glucuronate 1-phosphate" RELATED [ChEBI:] synonym: "1-O-phosphonato-alpha-D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-QIUUJYRFSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3701785 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16787 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57650 name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3." [] synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate anion" RELATED [ChEBI:] synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYDXVJSMVVTCR-YWXAGLIRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16129 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57529 name: 17alpha-estradiol 3-glucosiduronate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid." [] synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15822 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58901 name: 2-(E)-O-feruloyl-D-galactarate(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRAOXRUPYISEN-MOEPPVLCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52785 is_a: CHEBI:63551 is_a: CHEBI:28965 [Term] id: CHEBI:62600 name: 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucosyl)-3-O-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate(3-)" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucosyl)-3-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate(3-)" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucosyl)-3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glycerate" RELATED [UniProt:] synonym: "C9H14O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-CECBSOHTSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:16428406 "PubMed citation" xref: CiteXplore:18221489 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62601 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62602 name: 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-)" RELATED [ChEBI:] synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glycerate" RELATED [UniProt:] synonym: "2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate(3-)" RELATED [ChEBI:] synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylglucosylglycerate" RELATED [ChEBI:] synonym: "C15H24O17P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGKAZLJSKYSZED-MQZSKFSESA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:20061481 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62603 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58157 name: 2-O-caffeoylglucarate(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3." [] synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:] synonym: "2-O-caffeoylglucarate dianion" RELATED [ChEBI:] synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O11" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMIXKOJEIRRAJW-CDEBNWADSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17470 is_a: CHEBI:28965 is_a: CHEBI:63551 [Term] id: CHEBI:57571 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) def: "A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWBRFVRXCBBDEH-MUODBDBBSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15931 is_a: CHEBI:63551 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:57878 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) def: "An organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-6-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-ZTVLJYEESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:16735 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:63267 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-) def: "A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre." [] synonym: "2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S" RELATED [UniProt:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-MUODBDBBSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" relationship: is_conjugate_base_of CHEBI:63266 is_a: CHEBI:57878 [Term] id: CHEBI:58185 name: 2-carboxylato-D-arabinitol 1-phosphate(3-) def: "An organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-D-arabinitol 1-phosphate trianion" RELATED [ChEBI:] synonym: "2-carboxylato-D-arabinitol 1-phosphate" RELATED [ChEBI:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJTMIRNFEXKGMS-ZMIZWQJLSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17541 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58008 name: 2-carboxylato-D-arabinitol(1-) def: "A monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3." [] synonym: "2-C-(hydroxymethyl)-D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-D-arabinitol anion" RELATED [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XONDRGRALZTVKD-ZMIZWQJLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17077 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57569 name: 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-) def: "An organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid." [] synonym: "3-deoxy-6-O-phosphonato-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-keto-3-deoxy-6-phosphonato-D-gluconate(3-)" RELATED [ChEBI:] synonym: "(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonatooxy)hexanoate" RELATED [ChEBI:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-WVZVXSGGSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6714585 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15925 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:57850 name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) def: "A monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3." [] synonym: "3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine anion" RELATED [ChEBI:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [UniProt:] synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-ZTVLJYEESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16655 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58774 name: 3-dehydro-L-gulonate 6-phosphate def: "An organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate." [] synonym: "6-O-phosphonato-L-xylo-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUIIKXSXFDPEC-LWKDLAHASA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49039 is_a: CHEBI:63551 is_a: CHEBI:35757 is_a: CHEBI:58945 [Term] id: CHEBI:63274 name: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-) def: "A organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc" RELATED [UniProt:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUCJYOQJTZLFJ-RBCDGZSOSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:35757 is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:63271 is_a: CHEBI:63551 [Term] id: CHEBI:63278 name: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-) def: "An organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group." [] synonym: "5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate" RELATED [UniProt:] synonym: "4-deoxy-2-O-sulfonato-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O9S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKZEQZRFIPKIF-UCORVYFPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:63275 is_a: CHEBI:58958 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58298 name: 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) def: "An organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." [] synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate" RELATED [ChEBI:] synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate trianion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:] synonym: "3-deoxy-6-O-phosphonato-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-NQXXGFSBSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:17981470 "PubMed citation" xref: Reaxys:6714584 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17860 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58759 name: 6-phosphonatooxy-D-gluconate def: "An organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid." [] synonym: "6-O-phosphonato-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3912778 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:48928 relationship: is_conjugate_base_of CHEBI:16863 is_a: CHEBI:63551 is_a: CHEBI:35757 is_a: CHEBI:58945 [Term] id: CHEBI:58394 name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate def: "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3." [] synonym: "3-deoxy-D-arabino-2-heptulosonate 7-phosphate" RELATED [ChEBI:] synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate anion" RELATED [ChEBI:] synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-erythro-hept-2-ulosonate 7-phosphate" RELATED [ChEBI:] synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate(1-)" RELATED [ChEBI:] synonym: "C7H10O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWIPEXIFFQAQZ-PUFIMZNGSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:9149659 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18150 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58368 name: 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) def: "A carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3." [] synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate trianion" RELATED [ChEBI:] synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate" RELATED [ChEBI:] synonym: "3-deoxy-8-O-phosphonato-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNBXJBOAIDPME-SHUUEZRQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18069 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58770 name: N-acetyl-alpha-neuraminate def: "A monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5305673 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49026 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58721 name: N-acetyl-beta-muramate 6-phosphate def: "An organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-YVNCZSHWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47967 is_a: CHEBI:58945 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58705 name: N-acetyl-beta-neuraminate def: "A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4822969 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45744 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58722 name: N-acetylmuramate 6-phosphate def: "An organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-MKFCKLDKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47968 is_a: CHEBI:58945 is_a: CHEBI:35757 is_a: CHEBI:63551 [Term] id: CHEBI:60073 name: N-acylneuraminate def: "A sialic acid anion arising from deprotonation of the carboxy group of an N-acylneuraminic acid; major species at pH 7.3." [] synonym: "N-acylneuraminate cation" RELATED [ChEBI:] synonym: "N-acylneuraminate" EXACT [UniProt:] synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15NO9R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16498 is_a: CHEBI:62944 is_a: CHEBI:63551 is_a: CHEBI:29067 [Term] id: CHEBI:61698 name: L-ascorbate 6-phosphate(3-) def: "An organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3." [] synonym: "L-ascorbate-6-phosphate" RELATED [ChEBI:] synonym: "(2S)-2-[(2R)-4-hydroxy-3-oxido-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ascorbate 6-phosphate" RELATED [ChEBI:] synonym: "L-ascorbate 6-phosphate" RELATED [UniProt:] synonym: "L-ascorbate-6-phosphate(3-)" RELATED [ChEBI:] synonym: "C6H6O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIENGQUGHPTFGC-JLAZNSOCSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-ASCORBATE-6-PHOSPHATE "MetaCyc" relationship: is_conjugate_base_of CHEBI:61701 is_a: CHEBI:63551 is_a: CHEBI:58945 [Term] id: CHEBI:61283 name: baicalin(1-) def: "The carbohydrate acid derivative anion that is the conjugate base of baicalin." [] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "baicalin" RELATED [UniProt:] synonym: "baicalein 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate" RELATED [JCBN:] synonym: "5,6,7-trihydroxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C21H17O11" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" relationship: is_conjugate_base_of CHEBI:2981 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:60055 name: dermatan 6'-sulfate anion def: "Anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3." [] synonym: "dermatan 6'-sulfate" RELATED [UniProt:] synonym: "dermatan 6'-sulfate polyanion" RELATED [ChEBI:] synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:55485 is_a: CHEBI:63551 [Term] id: CHEBI:60059 name: dermatan anion def: "Anionic form of dermatan arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." [] synonym: "dermatan" RELATED [UniProt:] synonym: "dermatan polyanion" RELATED [ChEBI:] synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:4439 is_a: CHEBI:63551 [Term] id: CHEBI:58081 name: dTDP-D-galacturonate(3-) def: "A nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3." [] synonym: "thymidine 5'-[3-(D-galactopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-galacturonate trianion" RELATED [ChEBI:] synonym: "C16H21N2O17P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-PCKFEYPISA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17262 is_a: CHEBI:59737 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:61038 name: fondaparinux(10-) def: "The carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux." [] synonym: "methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H43N3O49S8" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KANJSNBRCNMZMV-ABRZTLGGSA-D" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:61033 is_a: CHEBI:63551 is_a: CHEBI:58958 is_a: CHEBI:35757 [Term] id: CHEBI:58388 name: heparan sulfate alpha-D-glucosaminide polyanion def: "A carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3." [] synonym: "C6H12NO5(C12H15NO18S3)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18137 is_a: CHEBI:61660 is_a: CHEBI:63551 [Term] id: CHEBI:58041 name: heparosan N-sulfate L-iduronate polyanion def: "A carbohydrate acid derivative anion tha is a polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3." [] synonym: "poly[(1->4)-(alpha-L-idopyranosyluronate)-(1->4)-2-deoxy-2-sulfonatoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NO13S" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17174 is_a: CHEBI:61660 is_a: CHEBI:63551 is_a: CHEBI:29067 [Term] id: CHEBI:58287 name: heparosan-N-sulfate D-glucuronate def: "A carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3." [] synonym: "(C12H17NO13S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17831 is_a: CHEBI:63551 is_a: CHEBI:61660 is_a: CHEBI:29067 [Term] id: CHEBI:58540 name: Kdo2-lipid A(6-) def: "A carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C110H196N2O39P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27963 is_a: CHEBI:63551 is_a: CHEBI:28965 is_a: CHEBI:62643 [Term] id: CHEBI:60086 name: lipid A oxoanion def: "A carbohydrate acid derivative anion that is any anion arising from deprotonation of at least one of the carboxy and/or phosphate OH groups of a lipid A derivative." [] synonym: "lipid A oxoanions" RELATED [ChEBI:] is_a: CHEBI:63551 is_a: CHEBI:62643 [Term] id: CHEBI:60085 name: phosphoethanolamine-Kdo2-lipid A(6-) def: "Hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3." [] synonym: "phosphoethanolamine-Kdo2-lipid A hexaanion" RELATED [ChEBI:] synonym: "phosphoethanolamine-Kdo2-lipid A" RELATED [UniProt:] synonym: "C112H202N3O42P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSHAAWZSAOJXLM-RQBQWGHISA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:47762 [Term] id: CHEBI:61507 name: (heptosyl)2-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." [] synonym: "(heptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "heptosyl-heptosyl-kdo2-lipidA" RELATED [SUBMITTER:] synonym: "C124H220N2O51P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPCMWTVGVTYIC-CFEULOSXSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-930 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61523 [Term] id: CHEBI:61502 name: heptosyl-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." [] synonym: "heptosyl-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "heptosyl-(KDO)2-lipid A" RELATED [UniProt:] synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "C117H208N2O45P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPDZKCJEWNZSML-YOZKHJKSSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-929 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61528 [Term] id: CHEBI:61524 name: (KDO)2-(lauroyl)-lipid IVA(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3." [] synonym: "(KDO)2-(lauroyl)-lipid IVA hexaanion" RELATED [ChEBI:] synonym: "lauroyl-KDO2-lipid IV (A)" RELATED [SUBMITTER:] synonym: "(KDO)2-(lauroyl)-lipid IVA" RELATED [UniProt:] synonym: "C96H170N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVUUYJGQIVCMIU-ZODGSCPMSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-LAUROYL-LIPID-IVA "MetaCyc" relationship: is_conjugate_base_of CHEBI:27422 is_a: CHEBI:60086 [Term] id: CHEBI:61522 name: (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3." [] synonym: "(KDO)2-lipid A, cold adapted" RELATED [SUBMITTER:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A hexaanion" RELATED [ChEBI:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A" RELATED [UniProt:] synonym: "C114H202N2O39P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMYMIWUIGJUAIZ-LSPGFKFTSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-LIPID-IVA-COLD "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61556 [Term] id: CHEBI:61520 name: (KDO)2-(palmitoleoyl)-lipid IVA(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3." [] synonym: "(KDO)2-(palmitoleoyl)-lipid IVA" RELATED [UniProt:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid IVA hexaanion" RELATED [ChEBI:] synonym: "C100H176N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUGOELZTMNFFOJ-MHGVWHNGSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-PALMITOLEOYL-LIPID-IVA "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61558 [Term] id: CHEBI:61734 name: lipid IIA(3-) def: "The lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. Major microspecies at pH 7.3." [] synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C73H136N3O26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-3/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYGQMXOPLFWYPM-ISFHUDAKSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61735 [Term] id: CHEBI:61997 name: glucosyl-(heptosyl)2-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3." [] synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "C130H230N2O56P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMRPQNDYTAXFNB-AXIBLZMKSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-932 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62016 [Term] id: CHEBI:61998 name: glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A" [] synonym: "glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A octaanion" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A octaanion" RELATED [ChEBI:] synonym: "glucosyl-heptosyl2-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)" RELATED [ChEBI:] synonym: "C130H229N2O59P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBPUUSBSBGYHGL-DOCZPCJQSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-933 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62017 [Term] id: CHEBI:61999 name: glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A." [] synonym: "glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A" RELATED [UniProt:] synonym: "glucosyl-heptosyl3-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:] synonym: "C137H241N2O65P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKUHEQURQLSFA-FIFRMGKZSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-934 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62203 [Term] id: CHEBI:62000 name: glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A." [] synonym: "glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C137H240N2O68P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGWHDOSYAOIVFB-QZGPPVOJSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-935 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62202 [Term] id: CHEBI:62001 name: galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A" [] synonym: "galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C143H250N2O73P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138-,139-,142-,143-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANYWVBWOMFKRSV-ZYKHTJCRSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-936 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62201 [Term] id: CHEBI:62002 name: galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate." [] synonym: "galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:] synonym: "galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C149H260N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140?,141?,142?,143?,144-,145-,148-,149-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCHCLYNSYWDAGC-PZKDYKGPSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-937 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62200 [Term] id: CHEBI:62003 name: galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate." [] synonym: "galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:] synonym: "galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C155H270N2O83P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNFPUONWCBGXPM-AZUGHDOASA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-938 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62199 [Term] id: CHEBI:62004 name: lipid A-core(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core." [] synonym: "lipid A-core" RELATED [UniProt:] synonym: "C162H282N2O89P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEMLXOTXCUORFY-NZHZZWMVSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-939 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62198 [Term] id: CHEBI:58385 name: luteolin 7-O-beta-D-glucosiduronate def: "A carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "luteolin 7-O-beta-D-glucosiduronate anion" RELATED [ChEBI:] synonym: "luteolin 7-O-beta-D-glucosiduronate(1-)" RELATED [ChEBI:] synonym: "C21H17O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18128 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58678 name: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate def: "A tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3." [] synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate" RELATED [UniProt:] synonym: "C33H31O24" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEYXZGCDWDUIKX-OFFAAIFBSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:37645 is_a: CHEBI:63551 [Term] id: CHEBI:57767 name: mono(glucosyluronic acid)bilirubin(2-) def: "A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3." [] synonym: "mono(glucosyluronic acid)bilirubin dianion" RELATED [ChEBI:] synonym: "1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H42N4O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBDURHEPGRPSR-GEADQAOESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16427 is_a: CHEBI:63551 is_a: CHEBI:28965 [Term] id: CHEBI:33985 name: muramates is_a: CHEBI:63551 [Term] id: CHEBI:33986 name: muramate synonym: "2-amino-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33985 relationship: is_conjugate_base_of CHEBI:28118 [Term] id: CHEBI:47978 name: N-acetylmuramate is_a: CHEBI:33985 relationship: is_conjugate_base_of CHEBI:47965 [Term] id: CHEBI:28881 name: 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose alt_id: CHEBI:7212 def: "A N-acetylmuramate that has formula C11H18NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylmuramate" RELATED [UniProt:] synonym: "N-Acetylmuramate" RELATED [KEGG COMPOUND:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MKFCKLDKSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21615 is_a: CHEBI:47978 [Term] id: CHEBI:47979 name: N-acetyl-alpha-muramate def: "A 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose that has formula C11H18NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MDMHTWEWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10814851 "Beilstein Registry Number" is_a: CHEBI:28881 relationship: is_conjugate_base_of CHEBI:47571 [Term] id: CHEBI:61674 name: oroxylin A 7-O-beta-D-glucuronate def: "The monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide." [] synonym: "5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "oroxylin 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C22H19O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-1/t16-,17-,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:61670 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62196 name: polysaccharide acid oxoanion def: "A carbohydrate acid derivative anion arising from deprotonation of one or more oxoacid OH groups of any polysaccharide acid." [] synonym: "polysaccharide acid anions" RELATED [ChEBI:] synonym: "polysaccharide acid anion" RELATED [ChEBI:] synonym: "polysaccharide acid oxoanion" EXACT [ChEBI:] is_a: CHEBI:63551 [Term] id: CHEBI:62063 name: chondroitin sulfate E anion def: "A polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin sulfate E; major species at pH 7.3." [] synonym: "chondroitin-4,6-disulfate" RELATED [UniProt:] synonym: "chondroitin sulfate E polyanion" RELATED [ChEBI:] synonym: "[chondroitin]-4,6-disulfate anion" RELATED [SUBMITTER:] synonym: "chondroitin 4',6'-disulfate anion" RELATED [SUBMITTER:] synonym: "(C14H18NO17S2)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:52562 relationship: has_functional_parent CHEBI:57652 is_a: CHEBI:62196 [Term] id: CHEBI:62065 name: chondroitin 6'-sulfate anion def: "A polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3." [] synonym: "chondroitin 6'-sulfate polyanion" RELATED [ChEBI:] synonym: "chondroitin sulfate C anion" RELATED [SUBMITTER:] synonym: "chondroitin sulfate C polyanion" RELATED [ChEBI:] synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18296 relationship: has_functional_parent CHEBI:57652 is_a: CHEBI:62196 [Term] id: CHEBI:63679 name: [4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Gal3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n def: "A branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns." [] synonym: "[D-GlcA-beta-(1->4)-2-O-Ac-D-GlcA-beta-(1->4)-D-Glc-beta-(1->4)-[3-O-CH3-CH2CH(OH)C(O)-D-Gal-beta-(1->3)-4,6-CH3(COO-)C-D-Glc-beta-(1->4)-D-Glc-beta-(1->4)-D-Glc-beta-(1->6)]-2(or3)-O-Ac-D-Glc-alpha-(1->6)]n" RELATED [ChEBI:] synonym: "poly-[4)-beta-D-glucopyranuronosyl-(1->4)-2(or 3)-O-acetyl-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-[4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-3(or 2)-O-(3-hydroxybutanoyl)-beta-D-galactopyranosyl-(1->3)-4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2(or 3)-O-acetyl-alpha-D-glucopyranosyl-(1->]" EXACT IUPAC_NAME [IUPAC:] synonym: "[4)-beta-D-GlcpA-(1->4)-beta-D-GlcpA2(or 3)Ac-(1->4)-beta-D-Glcp-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Galp3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-alpha-DGlcp2(or 3)Ac-(1->]n" RELATED [JCBN:] synonym: "C62H88O51" RELATED FORMULA [ChEBI:] synonym: "H2O(C62H86O50)n" RELATED FORMULA [ChEBI:] xref: SUBMITTER:20233262 "PubMed citation" is_a: CHEBI:62196 [Term] id: CHEBI:63678 name: [4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[beta-D-Gal3(or 2)OHb-(1->3)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n def: "A branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns." [] synonym: "poly-[4)-beta-D-glucopyranuronosyl-(1->4)-2(or 3)-O-acetyl-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-[3(or 2)-O-(3-hydroxybutanoyl)-beta-D-galactopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2(or 3)-O-acetyl-alpha-D-glucopyranosyl-(1->]" EXACT IUPAC_NAME [IUPAC:] synonym: "[D-GlcA-beta-(1->4)-2(or 3)-O-Ac-D-GlcA-beta-(1->4)-D-Glc-beta-(1->4)-[3(or 2)-O-CH3-CH2CH(OH)C(O)-D-Gal-beta-(1->3)-D-Glc-beta-(1->4)-D-Glc-beta-(1->4)-D-Glc-beta-(1->6)]-2(or 3)-O-Ac-D-Glc-alpha-(1->4)]n" RELATED [ChEBI:] synonym: "[4)-beta-D-GlcpA-(1->4)-beta-D-GlcpA2(or 3)Ac-(1->4)-beta-D-Glcp-(1->4)-[beta-D-Galp3(or 2)OHb-(1->3)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-alpha-DGlcp2(or 3)Ac-(1->]n" RELATED [JCBN:] synonym: "H2O(C56H84O46)n" RELATED FORMULA [ChEBI:] synonym: "C56H86O47" RELATED FORMULA [ChEBI:] xref: SUBMITTER:20233262 "PubMed citation" is_a: CHEBI:62196 [Term] id: CHEBI:63282 name: pseudaminate def: "A monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3." [] synonym: "pseudaminate(1-)" RELATED [ChEBI:] synonym: "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudaminate anion" RELATED [ChEBI:] synonym: "5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate" RELATED [IUPAC:] synonym: "pseudaminate" EXACT [UniProt:] synonym: "C13H21N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJOSXOOPEBJBMC-LJRWBPDUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:63281 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:63680 name: CMP-pseudaminate def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid." [] synonym: "CMP-5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate" RELATED [ChEBI:] synonym: "CMP-pseudaminate" EXACT [UniProt:] synonym: "C22H32N5O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTZJKGIMUFZFBV-STPXTTIVSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16751642 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63778 relationship: has_functional_parent CHEBI:63282 [Term] id: CHEBI:61284 name: scutellarin(1-) def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin." [] synonym: "scutellarein 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "scutellarin" RELATED [UniProt:] synonym: "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17O12" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" relationship: is_conjugate_base_of CHEBI:61278 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62944 name: sialic acid anion def: "A carboxylic acid anion that is the conjugate base of a sialic acid, formed by deprotonation of the carboxy group." [] synonym: "sialic acid anions" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:26667 is_a: CHEBI:63551 is_a: CHEBI:29067 [Term] id: CHEBI:62443 name: soyasapogenol A 3-O-beta-glucuronate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide." [] synonym: "soyasapogenol A 3-O-beta-glucuronide(1-)" RELATED [ChEBI:] synonym: "(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "soyasapogenol A 3-O-beta-glucuronate" EXACT [UniProt:] synonym: "C36H57O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZJIMKNMPZTDKL-KYCUXGCASA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12172845 "PubMed citation" relationship: is_conjugate_base_of CHEBI:62442 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62441 name: soyasapogenol B 3-O-beta-glucuronate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide." [] synonym: "soyasapogenol B 3-O-beta-glucuronide(1-)" RELATED [ChEBI:] synonym: "soyasapogenol B 3-O-beta-glucuronate" EXACT [UniProt:] synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H57O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NARQRJFIZNOSJV-JIHAXZPOSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12172845 "PubMed citation" relationship: is_conjugate_base_of CHEBI:62439 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62446 name: soyasapogenol E 3-O-beta-glucuronate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol E 3-O-beta-glucuronide." [] synonym: "soyasapogenol E 3-O-beta-glucuronate" EXACT [UniProt:] synonym: "soyasapogenol E 3-O-beta-glucuronide(1-)" RELATED [ChEBI:] synonym: "(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H55O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBJRVPYJFXDQDY-YHYIZMBSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12172845 "PubMed citation" relationship: is_conjugate_base_of CHEBI:62445 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62911 name: soyasaponin III(1-) def: "The monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3." [] synonym: "soyasaponin III" RELATED [UniProt:] synonym: "C42H67O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKIHRVKXRCAJFQ-AHBDIROXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:62867 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:62916 name: soyasaponin I(1-) def: "The monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3." [] synonym: "soyasaponin I" RELATED [UniProt:] synonym: "C48H77O18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13255 "MetaCyc" relationship: is_conjugate_base_of CHEBI:9211 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:58052 name: UDP-alpha-D-glucuronate(3-) def: "A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3." [] synonym: "UDP-alpha-D-glucuronate trianion" RELATED [ChEBI:] synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17200 is_a: CHEBI:59737 is_a: CHEBI:63551 [Term] id: CHEBI:62250 name: UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-) alt_id: CHEBI:65038 def: "A nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3." [] synonym: "UDP-3-keto-alpha-D-GlcNAcA (3-)" RELATED [SUBMITTER:] synonym: "UDP-alpha-GlcNAc(3keto)A(3-)" RELATED [ChEBI:] synonym: "UDP-GlcNAc(3keto)A(3-)" RELATED [SUBMITTER:] synonym: "UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate" RELATED [UniProt:] synonym: "C17H20N3O18P2" RELATED FORMULA [ChEBI:] synonym: "C17H20N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQYJGWJSECSVLP-AZKAKUJRSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20604544 "PubMed citation" xref: SUBMITTER:18621892 "PubMed citation" xref: SUBMITTER:20690587 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62424 is_a: CHEBI:63551 [Term] id: CHEBI:62245 name: UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-) alt_id: CHEBI:65039 def: "A nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3." [] synonym: "UDP-2-acetamido-3-azaniumyl-2,3-dideoxy-alpha-D-glucuronate(2-)" RELATED [ChEBI:] synonym: "(2S,3S,4R,5R,6R)-5-(acetylamino)-4-ammonio-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3-hydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:] synonym: "UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate" RELATED [UniProt:] synonym: "UDP-GlcNAc3NA(2-)" RELATED [ChEBI:] synonym: "C17H24N4O17P2" RELATED FORMULA [ChEBI:] synonym: "C17H24N4O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAQYLXLCYIZBB-HHKCBAECSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:20604544 "PubMed citation" xref: SUBMITTER:18621892 "PubMed citation" xref: SUBMITTER:19282284 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62410 is_a: CHEBI:63551 [Term] id: CHEBI:58268 name: UDP-N-acetyl-beta-D-mannosaminouronate(3-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3." [] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate trianion" RELATED [ChEBI:] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" RELATED [UniProt:] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-GWOJABOKSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:17783 is_a: CHEBI:63551 [Term] id: CHEBI:58233 name: UDP-L-iduronate(3-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3." [] synonym: "UDP-L-iduronate" RELATED [ChEBI:] synonym: "UDP-L-iduronate trianion" RELATED [ChEBI:] synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17683 is_a: CHEBI:59737 is_a: CHEBI:63551 [Term] id: CHEBI:61285 name: wogonin 7-O-beta-D-glucuronate def: "The monocarboxylic acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide." [] synonym: "5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C22H19O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" relationship: is_conjugate_base_of CHEBI:61282 is_a: CHEBI:63551 is_a: CHEBI:35757 [Term] id: CHEBI:64848 name: N-acetyl-beta-muramate(1-) def: "A carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-muramate" RELATED [ChEBI:] synonym: "N-acetyl-beta-muramate" RELATED [UniProt:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-YVNCZSHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:40729 is_a: CHEBI:63551 [Term] id: CHEBI:64870 name: (S)-malyl N-acetyl-alpha-D-glucosaminide(2-) def: "A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3." [] synonym: "(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-malyl N-acetyl-alpha-D-glucosaminide" RELATED [UniProt:] synonym: "malyl-N-acetyl-D-glucosamine" RELATED [MetaCyc:] synonym: "GlcNAc-Mal(2-)" RELATED [SUBMITTER:] synonym: "malyl N-acetyl-alpha-D-glucosaminide(2-)" RELATED [ChEBI:] synonym: "C12H17NO10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COBMRTSHZAUOCY-BVKYVCSXSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-1 "MetaCyc" is_a: CHEBI:63551 relationship: is_conjugate_base_of CHEBI:64882 [Term] id: CHEBI:64871 name: (S)-malyl alpha-D-glucosaminide(1-) def: "A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3." [] synonym: "malyl-D-glucosamine" RELATED [MetaCyc:] synonym: "(2S)-2-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "GlcN-Mal(1-)" RELATED [SUBMITTER:] synonym: "C10H16NO9" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/p-1/t3-,4+,6+,7+,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSUVSNIIHLGAX-NKQVSKEESA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-2 "MetaCyc" is_a: CHEBI:50860 is_a: CHEBI:63551 [Term] id: CHEBI:64876 name: bacillithiol(1-) def: "A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3." [] synonym: "(2S)-2-[(2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "BSH" RELATED [SUBMITTER:] synonym: "C13H21N2O10S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHNHELGKNQMNGF-AOQKXWSCSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-3 "MetaCyc" relationship: is_conjugate_base_of CHEBI:61338 is_a: CHEBI:63551 [Term] id: CHEBI:58900 name: UDP-2-acetamido-2-deoxy-D-glucuronate(3-) def: "Trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate trianion" RELATED [ChEBI:] synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronate] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52775 is_a: CHEBI:59737 is_a: CHEBI:63551 [Term] id: CHEBI:65040 name: UDP-2-acetamido-2-deoxy-alpha-D-glucuronate(3-) def: "A UDP-2-acetamido-2-deoxy-D-glucuronate(3-) having alpha-configuration at the anomeric centre." [] synonym: "UDP-N-2-acetamido-2-deoxy-alpha-D-glucuronate" RELATED [UniProt:] synonym: "(2S,3S,4R,5R,6R)-5-acetamido-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-HHKCBAECSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58900 relationship: is_conjugate_base_of CHEBI:65047 [Term] id: CHEBI:63525 name: D-mannosyl-D-glycerate def: "The carbohydrate acid anion formed from a D-mannosyl-D-glyceric acid by deprotonation of the carboxylic acid moiety." [] synonym: "A D-mannoside of D-glyceric acid anion" RELATED [SUBMITTER:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:60940 [Term] id: CHEBI:35693 name: dicarboxylic acid anion synonym: "dicarboxylic acid anion" EXACT [ChEBI:] synonym: "dicarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35695 name: dicarboxylic acid monoanion synonym: "dicarboxylic acid monoanions" RELATED [ChEBI:] is_a: CHEBI:35693 [Term] id: CHEBI:35694 name: cyclobutane-1,1-dicarboxylate(1-) def: "A dicarboxylic acid monoanion that has formula C6H7O4." [] synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcbdca(-)" RELATED [ChEBI:] synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI:] synonym: "Hcbdca" RELATED [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:486356 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:35690 relationship: is_conjugate_base_of CHEBI:35691 [Term] id: CHEBI:35907 name: glutarate(1-) alt_id: CHEBI:35906 alt_id: CHEBI:30922 def: "A dicarboxylic acid monoanion that has formula C5H7O4." [] synonym: "4-carboxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen glutarate" RELATED [ChEBI:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326031 "Gmelin Registry Number" xref: Beilstein:3904478 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:30921 is_a: CHEBI:35695 [Term] id: CHEBI:35908 name: glutaramate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid." [] synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carbamoylbutyrate" RELATED [ChEBI:] synonym: "4-carbamoylbutanoate" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFMAONWNTUZEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:24326 is_a: CHEBI:37622 is_a: CHEBI:35757 [Term] id: CHEBI:16769 name: 2-oxoglutaramate alt_id: CHEBI:11637 alt_id: CHEBI:19746 def: "A 2-oxo monocarboxylic acid anion that has formula C5H6NO4." [] synonym: "alpha-ketoglutaramate" RELATED [ChemIDplus:] synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18465-19-5 "CAS Registry Number" xref: ChEBI:C00940 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35908 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:30882 [Term] id: CHEBI:17738 name: N-methyl-2-oxoglutaramate alt_id: CHEBI:21749 alt_id: CHEBI:12515 def: "A 2-oxo monocarboxylic acid anion that has formula C6H8NO4." [] synonym: "5-(methylamino)-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIJYNHJLPUMNX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:16769 relationship: is_conjugate_base_of CHEBI:37041 [Term] id: CHEBI:27467 name: 4-oxoglutaramate alt_id: CHEBI:20466 def: "A 4-oxo monocarboxylic acid anion that has formula C5H6NO4." [] synonym: "5-amino-4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ketoglutaramate" RELATED [ChEBI:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGKYJAWJZICPEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35908 is_a: CHEBI:35974 relationship: is_conjugate_base_of CHEBI:30883 [Term] id: CHEBI:30916 name: 2-oxoglutarate(1-) def: "A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid." [] synonym: "2-ketoglutarate" RELATED [ChEBI:] synonym: "4-carboxy-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2159365 "Gmelin Registry Number" xref: Reaxys:4132418 "Reaxys Registry Number" xref: Beilstein:4132418 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:16810 relationship: is_conjugate_base_of CHEBI:30915 is_a: CHEBI:35695 [Term] id: CHEBI:36148 name: 4-hydroxy-2-oxoglutarate(1-) def: "A dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation." [] synonym: "hydrogen 2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-4-hydroxyglutarate(1-)" RELATED [ChEBI:] synonym: "4-hydroxy-2-ketoglutarate(1-)" RELATED [ChEBI:] synonym: "2-keto-4-hydroxyglutarate(1-)" RELATED [ChEBI:] synonym: "C5H5O6" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:17742 relationship: is_conjugate_base_of CHEBI:30923 is_a: CHEBI:35695 [Term] id: CHEBI:36149 name: 2-hydroxyglutarate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid." [] synonym: "hydrogen 2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:17084 relationship: is_conjugate_acid_of CHEBI:11596 is_a: CHEBI:35695 [Term] id: CHEBI:30920 name: 3-hydroxy-3-methylglutarate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." [] synonym: "4-carboxy-3-hydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:17325 relationship: is_conjugate_base_of CHEBI:16831 is_a: CHEBI:35695 [Term] id: CHEBI:17774 name: pimelate(1-) alt_id: CHEBI:20708 alt_id: CHEBI:12209 alt_id: CHEBI:2175 def: "A dicarboxylic acid monoanion that has formula C7H11O4." [] synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pimelate" RELATED [ChEBI:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1449709 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:36165 relationship: is_conjugate_base_of CHEBI:30531 [Term] id: CHEBI:36462 name: glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:36134 relationship: is_conjugate_base_of CHEBI:24309 [Term] id: CHEBI:36461 name: (E)-glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:15670 relationship: is_conjugate_acid_of CHEBI:36460 is_a: CHEBI:36462 [Term] id: CHEBI:36501 name: (2Z,4Z)-5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:32379 [Term] id: CHEBI:36502 name: (2E,4E)-5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "(2E,4E)-5-carboxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:27036 relationship: is_conjugate_acid_of CHEBI:27035 [Term] id: CHEBI:36504 name: 5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C(O)=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36157 [Term] id: CHEBI:36531 name: (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] synonym: "(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:38426 [Term] id: CHEBI:19283 name: diphenate(1-) def: "A dicarboxylic acid monoanion that has formula C14H9O4." [] synonym: "2'-carboxy-[1,1'-biphenyl]-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-carboxybiphenyl-2-carboxylate" RELATED [IUPAC:] synonym: "C14H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2177678 "Gmelin Registry Number" xref: Beilstein:4192619 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:23836 relationship: is_conjugate_base_of CHEBI:23837 is_a: CHEBI:35695 [Term] id: CHEBI:37155 name: hydrogen butenedioate def: "A dicarboxylic acid monoanion that has formula C4H3O4." [] synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyacrylate" RELATED [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1342303 "Gmelin Registry Number" xref: Beilstein:5244783 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:36180 [Term] id: CHEBI:37154 name: fumarate(1-) def: "A hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid." [] synonym: "hydrogen fumarate" RELATED [ChEBI:] synonym: "(2E)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325290 "Gmelin Registry Number" xref: Beilstein:1906438 "Beilstein Registry Number" is_a: CHEBI:37155 relationship: is_conjugate_base_of CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:29806 [Term] id: CHEBI:37156 name: maleate(1-) def: "A hydrogen butenedioate that has formula C4H3O4." [] synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hmale" RELATED [IUPAC:] synonym: "(2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "hydrogen maleate" RELATED [ChEBI:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3537457 "Beilstein Registry Number" xref: Gmelin:325289 "Gmelin Registry Number" is_a: CHEBI:37155 relationship: is_conjugate_base_of CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:30780 [Term] id: CHEBI:38708 name: thiomalate(1-) synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:38705 relationship: is_conjugate_acid_of CHEBI:38710 [Term] id: CHEBI:38707 name: 3-carboxy-3-mercaptopropanoate def: "A thiomalate(1-) that has formula C4H5O4S." [] synonym: "3-carboxy-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(S)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2186863 "Gmelin Registry Number" xref: Beilstein:8141616 "Beilstein Registry Number" is_a: CHEBI:38708 relationship: is_tautomer_of CHEBI:38709 [Term] id: CHEBI:38709 name: 1,2-dicarboxyethanethiolate def: "A thiomalate(1-) that has formula C4H5O4S." [] synonym: "1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([S-])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:602204 "Gmelin Registry Number" is_a: CHEBI:38708 relationship: is_tautomer_of CHEBI:38707 [Term] id: CHEBI:46827 name: carboxypyridinecarboxylate synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pyridinedicarboxylate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 [Term] id: CHEBI:46828 name: quinolinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "hydrogen pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "[H+].[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:29959 relationship: is_conjugate_base_of CHEBI:16675 [Term] id: CHEBI:46832 name: 3-carboxypyridine-2-carboxylate def: "A quinolinate(1-) that has formula C7H4NO4." [] synonym: "3-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329234 "Gmelin Registry Number" is_a: CHEBI:46828 relationship: is_tautomer_of CHEBI:46833 [Term] id: CHEBI:46833 name: 2-carboxypyridine-3-carboxylate def: "A quinolinate(1-) that has formula C7H4NO4." [] synonym: "2-carboxynicotinate" RELATED [ChEBI:] synonym: "2-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ncccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:562526 "Gmelin Registry Number" is_a: CHEBI:46828 relationship: is_tautomer_of CHEBI:46832 [Term] id: CHEBI:46835 name: dipicolinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "6-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pyridine-2,6-dicarboxylate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328958 "Gmelin Registry Number" is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:36167 relationship: is_conjugate_base_of CHEBI:46837 [Term] id: CHEBI:46841 name: lutidinate(1-) synonym: "hydrogen pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:46839 relationship: is_conjugate_base_of CHEBI:44737 [Term] id: CHEBI:46840 name: 2-carboxypyridine-4-carboxylate def: "A lutidinate(1-) that has formula C7H4NO4." [] synonym: "2-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxyisonicotinate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1570379 "Gmelin Registry Number" is_a: CHEBI:46841 relationship: is_tautomer_of CHEBI:46843 [Term] id: CHEBI:46843 name: 4-carboxypyridine-2-carboxylate def: "A lutidinate(1-) that has formula C7H4NO4." [] synonym: "4-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:46841 relationship: is_tautomer_of CHEBI:46840 [Term] id: CHEBI:46862 name: cinchomeronate(1-) synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cinchomeronate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46860 relationship: is_conjugate_acid_of CHEBI:46861 [Term] id: CHEBI:46863 name: 4-carboxypyridine-3-carboxylate def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "4-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxynicotinate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:604446 "Gmelin Registry Number" is_a: CHEBI:46862 relationship: is_tautomer_of CHEBI:46864 [Term] id: CHEBI:46864 name: 3-carboxypyridine-4-carboxylate def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "3-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyisonicotinate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cnccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2366212 "Gmelin Registry Number" is_a: CHEBI:46862 relationship: is_tautomer_of CHEBI:46863 [Term] id: CHEBI:46870 name: isocinchomeronate(1-) synonym: "hydrogen isocinchomeronate" RELATED [ChEBI:] synonym: "hydrogen pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46865 relationship: is_conjugate_acid_of CHEBI:46871 [Term] id: CHEBI:46872 name: 5-carboxypyridine-2-carboxylate def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] synonym: "5-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:847789 "Gmelin Registry Number" is_a: CHEBI:46870 relationship: is_tautomer_of CHEBI:46873 [Term] id: CHEBI:46873 name: 6-carboxypyridine-3-carboxylate def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] synonym: "6-carboxynicotinate" RELATED [IUPAC:] synonym: "2-carboxypyridine-5-carboxylate" RELATED [ChEBI:] synonym: "6-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1570387 "Gmelin Registry Number" is_a: CHEBI:46870 relationship: is_tautomer_of CHEBI:46872 [Term] id: CHEBI:46878 name: dinicotinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "5-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxynicotinate" RELATED [IUPAC:] synonym: "hydrogen dinicotinate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1342587 "Gmelin Registry Number" is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46875 relationship: is_conjugate_acid_of CHEBI:46877 [Term] id: CHEBI:46904 name: oxalate(1-) def: "A dicarboxylic acid monoanion that has formula C2HO4." [] synonym: "Hox" RELATED [IUPAC:] synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen ethanedioate" RELATED [IUPAC:] synonym: "hydrogen oxalate" RELATED [ChEBI:] synonym: "C2HO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49515 "Gmelin Registry Number" xref: Beilstein:3601755 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:30623 relationship: is_conjugate_base_of CHEBI:16995 [Term] id: CHEBI:30833 name: adipate(1-) def: "A dicarboxylic acid monoanion that has formula C6H9O4." [] synonym: "hexanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen adipate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904589 "Beilstein Registry Number" xref: Gmelin:326744 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:17128 [Term] id: CHEBI:30861 name: methylmalonate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid." [] synonym: "2-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:142213 "Gmelin Registry Number" xref: Beilstein:5499681 "Beilstein Registry Number" xref: Reaxys:5499681 "Reaxys Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30860 relationship: is_conjugate_acid_of CHEBI:17453 [Term] id: CHEBI:30844 name: hydroxymalonate(1-) def: "A dicarboxylic acid monoanion that has formula C3H3O5." [] synonym: "carboxy(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O5" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:17649 relationship: has_functional_parent CHEBI:30795 relationship: is_conjugate_base_of CHEBI:16513 [Term] id: CHEBI:30795 name: malonate(1-) def: "A dicarboxylic acid monoanion that has formula C3H3O4." [] synonym: "HOOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "Malonic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hmalo" RELATED [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904186 "Beilstein Registry Number" xref: Gmelin:324637 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30794 relationship: is_conjugate_acid_of CHEBI:15792 [Term] id: CHEBI:30843 name: oxomalonate(1-) def: "A dicarboxylic acid monoanion that has formula C3HO5." [] synonym: "carboxy(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3HO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325478 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30842 relationship: is_conjugate_acid_of CHEBI:17121 relationship: has_functional_parent CHEBI:30795 [Term] id: CHEBI:58957 name: carboxylatoacetyl group def: "The substituent group formed from malonate(1-) ion." [] synonym: "C3H2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30795 is_a: CHEBI:64775 [Term] id: CHEBI:30804 name: isophthalate(1-) def: "A dicarboxylic acid monoanion that has formula C8H5O4." [] synonym: "3-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen isophthalate" RELATED [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1947083 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30802 relationship: is_conjugate_acid_of CHEBI:30803 [Term] id: CHEBI:30779 name: succinate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid." [] synonym: "HOOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "Butanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen succinate" RELATED [ChEBI:] synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3904279 "Reaxys Registry Number" xref: Beilstein:3904279 "Beilstein Registry Number" xref: Gmelin:325292 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:30031 relationship: is_conjugate_base_of CHEBI:15741 [Term] id: CHEBI:30801 name: terephthalate(1-) def: "A dicarboxylic acid monoanion that has formula C8H5O4." [] synonym: "hydrogen terephthalate" RELATED [ChEBI:] synonym: "4-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328026 "Gmelin Registry Number" xref: Beilstein:3590108 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:15702 relationship: is_conjugate_acid_of CHEBI:30043 [Term] id: CHEBI:50680 name: methotrexate(1-) def: "A dicarboxylic acid monoanion that has formula C20H21N8O5." [] synonym: "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5197927 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:44185 relationship: is_conjugate_acid_of CHEBI:50681 [Term] id: CHEBI:58948 name: aryl(methyl)malonate(1-) def: "The monoanion formed by loss of a carboxylate proton from an aryl(methyl)malonic acid." [] synonym: "C4H4O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:15849 relationship: is_conjugate_acid_of CHEBI:57542 [Term] id: CHEBI:58767 name: N-acetyl-LL-2,6-diaminopimelate(1-) def: "Conjugate base of N-acetyl-LL-2,6-diaminopimelic acid." [] synonym: "(2S,6S)-2-acetamido-6-azaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVLWJXMCBZDRL-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49004 is_a: CHEBI:35695 [Term] id: CHEBI:58792 name: 2-azaniumyl-2-deoxyisochorismate def: "Conjugate base of 2-amino-2-deoxyisochorismic acid." [] synonym: "(2S)-2-amino-4-deoxychorismate" RELATED [UniProt:] synonym: "(5S,6S)-6-azaniumyl-5-[(1-carboxylatoethenyl)oxy]cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKLGKGPAZUNROU-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49197 is_a: CHEBI:35695 [Term] id: CHEBI:59512 name: cilastatin(1-) def: "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin." [] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cilastatin anion" RELATED [ChEBI:] synonym: "C16H25N2O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8168990 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:3697 [Term] id: CHEBI:15602 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate alt_id: CHEBI:18545 alt_id: CHEBI:10865 alt_id: CHEBI:186 def: "A dicarboxylic acid monoanion that has formula C8H14NO4." [] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [UniProt:] synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" RELATED [KEGG COMPOUND:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:49259 is_a: CHEBI:35695 relationship: is_tautomer_of CHEBI:58799 [Term] id: CHEBI:59774 name: cromoglycate(1-) def: "The monocarboxylate anion of cromoglycic acid." [] synonym: "C23H15O11" RELATED FORMULA [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:59773 relationship: is_conjugate_acid_of CHEBI:59039 [Term] id: CHEBI:58406 name: 4-amino-4-deoxychorismate(1-) def: "A dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid." [] synonym: "(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18198 relationship: is_conjugate_acid_of CHEBI:35181 is_a: CHEBI:35695 [Term] id: CHEBI:6331 name: erythro-4-hydroxy-L-glutamate(1-) def: "A dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid." [] synonym: "(2S,4R)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "erythro-4-hydroxy-L-glutamate" RELATED [UniProt:] synonym: "(4S)-4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29985 is_a: CHEBI:35695 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:21285 [Term] id: CHEBI:28965 name: dicarboxylic acid dianion alt_id: CHEBI:23689 alt_id: CHEBI:38711 alt_id: CHEBI:23688 synonym: "dicarboxylates" RELATED [ChEBI:] synonym: "dicarboxylates" RELATED [ChEBI:] synonym: "dicarboxylic acid dianions" RELATED [ChEBI:] synonym: "dicarboxylic acid dianion" EXACT [ChEBI:] synonym: "dicarboxylate" RELATED [ChEBI:] is_a: CHEBI:35693 is_a: CHEBI:38716 [Term] id: CHEBI:61509 name: N-acetyl-L-2-aminoadipate(2-) def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate dianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamidohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-aminoadipate" RELATED [SUBMITTER:] synonym: "N-acetyl-L-2-aminoadipate" RELATED [UniProt:] synonym: "C8H11NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTTGAAZKBNZDCZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N2-ACETYL-ALPHA-AMIN "MetaCyc" xref: KEGG COMPOUND:C12986 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:31885 is_a: CHEBI:59874 is_a: CHEBI:28965 [Term] id: CHEBI:15775 name: 3-oxoadipate(2-) alt_id: CHEBI:1631 alt_id: CHEBI:11870 alt_id: CHEBI:20162 def: "A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid." [] synonym: "3-oxoadipate" RELATED [UniProt:] synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "3-Keto-adipate" RELATED [KEGG COMPOUND:] synonym: "C6H6O5" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:11212454 "Reaxys Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" xref: ChEBI:c0100 "UM-BBD compID" relationship: has_functional_parent CHEBI:17128 relationship: is_conjugate_base_of CHEBI:37440 is_a: CHEBI:28965 [Term] id: CHEBI:11408 name: 2,3,4,5-tetrahydrodipicolinate(2-) def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid." [] synonym: "2,3,4,5-tetrahydrodipicolinate" RELATED [UniProt:] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36167 relationship: is_conjugate_base_of CHEBI:32976 is_a: CHEBI:28965 [Term] id: CHEBI:16845 name: (S)-2,3,4,5-tetrahydrodipicolinate(2-) alt_id: CHEBI:21189 alt_id: CHEBI:6152 alt_id: CHEBI:13042 def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "L-2,3,4,5-Tetrahydrodipicolinate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03972 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:864 is_a: CHEBI:11408 relationship: is_enantiomer_of CHEBI:10965 [Term] id: CHEBI:10965 name: (R)-2,3,4,5-tetrahydrodipicolinate(2-) def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] synonym: "(R)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [UniProt:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:11408 relationship: is_enantiomer_of CHEBI:16845 [Term] id: CHEBI:32813 name: N-amidino-L-aspartate(2-) alt_id: CHEBI:21669 alt_id: CHEBI:12488 def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid." [] synonym: "N-amidino-L-aspartate dianion" RELATED [ChEBI:] synonym: "N-amidino-L-aspartate" RELATED [ChEBI:] synonym: "(2S)-2-carbamimidamidobutanedioate" RELATED [IUPAC:] synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:28965 is_a: CHEBI:24436 relationship: is_conjugate_base_of CHEBI:17072 [Term] id: CHEBI:14148 name: dihydrodipicolinate(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any dihydrodipicolinic acid." [] synonym: "dihydrodipicolinate" RELATED [UniProt:] relationship: has_functional_parent CHEBI:36167 is_a: CHEBI:28965 [Term] id: CHEBI:11421 name: 2,3-dihydrodipicolinate(2-) def: "A dihydrodipicolinate(2-) that has formula C7H5NO4." [] synonym: "2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:14148 relationship: is_conjugate_base_of CHEBI:48052 [Term] id: CHEBI:30620 name: (S)-2,3-dihydrodipicolinate(2-) alt_id: CHEBI:23739 alt_id: CHEBI:19312 def: "A 2,3-dihydrodipicolinate(2-) that has formula C7H5NO4." [] synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "L-2,3-Dihydrodipicolinate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,3-dihydrodipicolinate" RELATED [UniProt:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03340 "KEGG COMPOUND" is_a: CHEBI:11421 relationship: is_conjugate_base_of CHEBI:18042 [Term] id: CHEBI:15592 name: 3-isopropylmalate(2-) alt_id: CHEBI:11843 alt_id: CHEBI:20094 alt_id: CHEBI:11760 def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid." [] synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:35114 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 [Term] id: CHEBI:35121 name: (2R,3S)-3-isopropylmalate(2-) alt_id: CHEBI:35120 alt_id: CHEBI:1565 def: "A 3-isopropylmalate(2-) that has formula C7H10O5." [] synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "(2R,3S)-3-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "2-D-threo-Hydroxy-3-carboxy-isocaproate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04411 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:43468 is_a: CHEBI:15592 [Term] id: CHEBI:16338 name: 4-hydroxy-L-glutamate(2-) alt_id: CHEBI:11998 alt_id: CHEBI:20389 def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid." [] synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03079 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32812 is_a: CHEBI:59814 is_a: CHEBI:28965 [Term] id: CHEBI:16923 name: N-formyl-L-aspartate(2-) alt_id: CHEBI:21708 alt_id: CHEBI:12503 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid." [] synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:5823108 "PubMed citation" xref: CiteXplore:3308850 "PubMed citation" relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59874 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:48429 [Term] id: CHEBI:16953 name: N-acetyl-L-aspartate(2-) alt_id: CHEBI:7149 alt_id: CHEBI:21546 alt_id: CHEBI:12574 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid." [] synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)succinate" RELATED [ChEBI:] synonym: "N-Acetyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:14645985 "PubMed citation" xref: CiteXplore:19850131 "PubMed citation" xref: CiteXplore:19091459 "PubMed citation" xref: CiteXplore:15836629 "PubMed citation" xref: MetaCyc:CPD-420 "MetaCyc" xref: CiteXplore:18835755 "PubMed citation" xref: CiteXplore:18002959 "PubMed citation" xref: CiteXplore:16524379 "PubMed citation" xref: CiteXplore:20421982 "PubMed citation" xref: CiteXplore:4377221 "PubMed citation" xref: CiteXplore:20398713 "PubMed citation" xref: CiteXplore:18355643 "PubMed citation" xref: Gmelin:2250815 "Gmelin Registry Number" xref: CiteXplore:12718449 "PubMed citation" xref: CiteXplore:18293939 "PubMed citation" xref: CiteXplore:19531109 "PubMed citation" xref: KEGG COMPOUND:C01042 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59874 is_a: CHEBI:28965 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:25212 relationship: is_conjugate_base_of CHEBI:21547 [Term] id: CHEBI:17503 name: N-acyl-D-glutamates(2-) alt_id: CHEBI:12478 alt_id: CHEBI:7228 def: "A doubly-charged N-acyl-D-alpha-amino acid anion resulting from removal of protons from both carboxy groups of any N-acyl-D-glutamic acid." [] synonym: "N-acyl-D-glutamate(2-)" RELATED [ChEBI:] synonym: "N-Acyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H6NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29989 relationship: is_conjugate_base_of CHEBI:49084 is_a: CHEBI:28965 is_a: CHEBI:59876 [Term] id: CHEBI:17652 name: 3-hydroxy-L-glutamate(2-) alt_id: CHEBI:11822 alt_id: CHEBI:20053 def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid." [] synonym: "(2S)-2-amino-3-hydroxypentanedioate" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03066 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32810 is_a: CHEBI:59814 is_a: CHEBI:28965 [Term] id: CHEBI:17684 name: N-formyl-L-glutamate(2-) alt_id: CHEBI:21710 alt_id: CHEBI:12504 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid." [] synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(formylamino)pentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16475788 "PubMed citation" xref: CiteXplore:6414521 "PubMed citation" xref: CiteXplore:240684 "PubMed citation" xref: CiteXplore:4146796 "PubMed citation" xref: CiteXplore:3308850 "PubMed citation" relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:28965 is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:48309 [Term] id: CHEBI:18034 name: 4-fumarylacetoacetate(2-) alt_id: CHEBI:11988 alt_id: CHEBI:20368 def: "A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid." [] synonym: "4-fumarylacetoacetate" RELATED [ChEBI:] synonym: "4-fumarylacetoacetate dianion" RELATED [ChEBI:] synonym: "fumarylacetoacetate" RELATED [UM-BBD:] synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11532983 "PubMed citation" xref: ChEBI:C01061 "KEGG COMPOUND" xref: ChEBI:c0110 "UM-BBD compID" relationship: has_functional_parent CHEBI:36280 is_a: CHEBI:28965 relationship: has_role CHEBI:25212 relationship: is_conjugate_base_of CHEBI:30907 [Term] id: CHEBI:18317 name: N-acetyl-LL-2,6-diaminopimelate(2-) alt_id: CHEBI:21875 alt_id: CHEBI:12578 def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid." [] synonym: "N6-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N(2)-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:] synonym: "N(6)-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:] synonym: "N(6)-acetyl-L-2,6-diaminoheptanedioate" RELATED [MetaCyc:] synonym: "N2-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "N2-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminoheptanedioate" RELATED [ChEBI:] synonym: "N6-acetyl-L,L-2,6-diaminopimelate" RELATED [MetaCyc:] synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-L,L-DAP" RELATED [MetaCyc:] synonym: "N6-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:] synonym: "N-acetyl-L,L-2,6-diaminopimelate" RELATED [MetaCyc:] synonym: "N-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:] synonym: "C9H14N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: MetaCyc:CPD-1771 "MetaCyc" xref: KEGG COMPOUND:C04390 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36165 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:49004 [Term] id: CHEBI:27040 name: trans-2-carboxybenzylidenepyruvate(2-) def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid." [] synonym: "(E)-2-carboxybenzalpyruvate" RELATED [ChEBI:] synonym: "trans-2-carboxybenzylidenepyruvate dianion" RELATED [ChEBI:] synonym: "trans-2-carboxybenzalpyruvate" RELATED [ChEBI:] synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-[(1E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-carboxybenzylidenepyruvate anion" RELATED [ChEBI:] synonym: "2-[(E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" RELATED [ChEBI:] synonym: "(E)-2-carboxybenzylidenepyruvate" RELATED [ChEBI:] synonym: "C11H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)\\C=C\\c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-AATRIKPKSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:28965 [Term] id: CHEBI:61706 name: dinoflagellate luciferin(2-) def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin." [] synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:] synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13067 "MetaCyc" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:61702 relationship: is_conjugate_base_of CHEBI:61796 [Term] id: CHEBI:61708 name: oxidized dinoflagellate luciferin(2-) def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin." [] synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:] synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "oxidised dinoflagellate luciferin(2-)" RELATED [ChEBI:] synonym: "oxidized dinoflagellate luciferin" RELATED [UniProt:] synonym: "C33H36N4O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKAAOSSVJEZNU-LHYWXDRZSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13068 "MetaCyc" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:61707 [Term] id: CHEBI:61721 name: chlorophyll b(1-) def: "The cyclic tetrapyrrole anion that is chlorophyll b protonated to pH 7.3." [] synonym: "[methyl (3S,4S)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(3-)-kappaN(23),kappa(4)N(24),kappaN(25),kappaN(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorophyll b" RELATED [UniProt:] synonym: "C55H69MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H70N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMNTZEAJBUMETR-YKKLGNEQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:27888 [Term] id: CHEBI:61923 name: N-carboxy-L-methionine(2-) def: "An L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3." [] synonym: "(2S)-2-(carboxylatoamino)-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carboxymethionine(2-)" RELATED [ChEBI:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:41696 [Term] id: CHEBI:61985 name: 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-) def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxymuconate semialdehyde hemiacetal" RELATED [UniProt:] synonym: "2-hydroxy-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "OC1OC(=CC(=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MLOJGZHQNWCBAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11073908 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62011 [Term] id: CHEBI:62501 name: folate(2-) def: "The dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety." [] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "folate" RELATED [UniProt:] synonym: "C19H17N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12826 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27470 is_a: CHEBI:28965 [Term] id: CHEBI:35181 name: 4-amino-4-deoxychorismate(2-) alt_id: CHEBI:35180 alt_id: CHEBI:11956 def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid." [] synonym: "(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "4-Amino-4-deoxychorismate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:21082541 "Reaxys Registry Number" xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" xref: MetaCyc:4-AMINO-4-DEOXYCHORISMATE "MetaCyc" relationship: has_functional_parent CHEBI:29748 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:58406 [Term] id: CHEBI:44337 name: N-acetyl-L-glutamate(2-) alt_id: CHEBI:64040 alt_id: CHEBI:12575 def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid." [] synonym: "acetyl-L-glutamate" RELATED [MetaCyc:] synonym: "NAG" RELATED [MetaCyc:] synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-(acetylamino)pentanedioate" RELATED [ChEBI:] synonym: "C7H9NO5" RELATED FORMULA [ChEBI:] synonym: "C7H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19399372 "PubMed citation" xref: MetaCyc:ACETYL-GLU "MetaCyc" xref: CiteXplore:19754428 "PubMed citation" xref: HMDB:HMDB01138 "HMDB" xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:21549 is_a: CHEBI:59874 is_a: CHEBI:28965 [Term] id: CHEBI:24785 name: iminodiacetate def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid." [] synonym: "iminodiacetic acid dianion" RELATED [ChEBI:] synonym: "2,2'-iminodiacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:1735711 "PubMed citation" xref: CiteXplore:9023192 "PubMed citation" xref: CiteXplore:8892809 "PubMed citation" xref: MetaCyc:CPD-10189 "MetaCyc" xref: UM-BBD:c0558 "UM-BBD compID" xref: Reaxys:3663982 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:24786 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62745 [Term] id: CHEBI:62745 name: ammoniodiacetate def: "An ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3." [] synonym: "2,2'-ammoniodiacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1735711 "PubMed citation" xref: CiteXplore:9023192 "PubMed citation" xref: CiteXplore:8892809 "PubMed citation" xref: MetaCyc:CPD-10189 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:28965 relationship: is_conjugate_acid_of CHEBI:24785 [Term] id: CHEBI:62767 name: crocetin(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3." [] synonym: "8,8'-diapocarotene-8,8'-dioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "crocetin" RELATED [UniProt:] synonym: "8,8'-diapo-8,8'-carotenedioate" RELATED [ChEBI:] synonym: "crocetin dianion" RELATED [ChEBI:] synonym: "8,8'-diapocarotenedioate" RELATED [ChEBI:] synonym: "8,8'-diapo-psi,psi-carotenedioate" RELATED [ChEBI:] synonym: "C20H22O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PANKHBYNKQNAHN-MQQNZMFNSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8662 "MetaCyc" xref: CiteXplore:15605174 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:3918 [Term] id: CHEBI:62807 name: iron methylchlorin(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3." [] synonym: "C33H34FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1C2=[N+]3C(=Cc4c(C)c(CCC([O-])=O)c5C=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJLLQWSACVGYEC-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:11162466 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62806 [Term] id: CHEBI:62813 name: heme d trans-diol(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol." [] synonym: "{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32FeN4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFRHEDKPMCXPFU-YDXXJHAFSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62812 [Term] id: CHEBI:62814 name: heme d cis-diol(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol." [] synonym: "haem d cis-diol(2-)" RELATED [ChEBI:] synonym: "ferroheme d(2-)" RELATED [ChEBI:] synonym: "heme d(2-)" RELATED [ChEBI:] synonym: "ferroheme d cis-diol(2-)" RELATED [ChEBI:] synonym: "{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32FeN4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFRHEDKPMCXPFU-XCVPDAMTSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" xref: MetaCyc:HEME_D "MetaCyc" xref: CiteXplore:7663946 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62811 [Term] id: CHEBI:57977 name: bilirubin(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3." [] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoate" RELATED [ChEBI:] synonym: "bilirubin dianion" RELATED [ChEBI:] synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4083310 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16990 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:63719 name: olsalazine(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine)." [] synonym: "olsalazinate dianion" RELATED [ChEBI:] synonym: "olsalazinate(2-)" RELATED [ChEBI:] synonym: "olsalazine dianion" RELATED [ChEBI:] synonym: "3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8N2O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QQBDLJCYGRGAKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:7770 [Term] id: CHEBI:63724 name: pemetrexed(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed." [] synonym: "pemetrexed dianion" RELATED [ChEBI:] synonym: "(2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioate" RELATED [IUPAC:] synonym: "N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19N5O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBXPDJSOTKVWSJ-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:63616 [Term] id: CHEBI:64016 name: (2E,4Z)-2-hydroxymuconate(2-) def: "A dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group." [] synonym: "(2E,4Z)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "(2E,4Z)-2-hydroxyhexa-2,4-dienedioate" RELATED [SUBMITTER:] synonym: "(2Z,4E)-5-hydroxyhexa-2,4-dienedioate" RELATED [SUBMITTER:] synonym: "(2E,4Z)-2-hydroxyhexa-2,4-dienedioate" RELATED [UniProt:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19717587 "PubMed citation" xref: SUBMITTER:CPD-8720 "MetaCyc" xref: SUBMITTER:C02501 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:64037 is_a: CHEBI:28965 [Term] id: CHEBI:38710 name: thiomalate(2-) synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:38708 relationship: is_conjugate_acid_of CHEBI:38715 [Term] id: CHEBI:38712 name: 2-mercaptosuccinate def: "A thiomalate(2-) that has formula C4H4O4S." [] synonym: "2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-mercaptobutanedioate" RELATED [ChEBI:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(S)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327565 "Gmelin Registry Number" xref: Beilstein:4986676 "Beilstein Registry Number" is_a: CHEBI:38710 relationship: has_functional_parent CHEBI:30031 relationship: is_tautomer_of CHEBI:38714 is_a: CHEBI:61336 [Term] id: CHEBI:38714 name: 3-carboxy-2-sulfidopropanoate def: "A thiomalate(2-) that has formula C4H4O4S." [] synonym: "3-carboxy-2-sulfidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:602203 "Gmelin Registry Number" is_a: CHEBI:38710 relationship: is_tautomer_of CHEBI:38712 [Term] id: CHEBI:55543 name: (R)-2-hydroxyadipate(2-) def: "The conjugate base of (R)-2-hydroxyadipic acid." [] synonym: "(2R)-2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:55541 [Term] id: CHEBI:58443 name: (2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate def: "Tetraanionic form of (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid." [] synonym: "5-amino-N-(1,2-dicarboxylatoethyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15N4O12P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQGHJTUZRHGAC-LBGUGVGYSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18319 is_a: CHEBI:58945 is_a: CHEBI:28965 [Term] id: CHEBI:58471 name: bis(beta-glucosyluronate)bilirubin def: "Conjugate base of bis(beta-glucosyluronic acid)bilirubin." [] synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H50N4O18" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18392 is_a: CHEBI:28965 [Term] id: CHEBI:58497 name: N-acyl-L-aspartate(2-) def: "Conjugate base of an N-acyl-L-aspartic acid." [] synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:21647 is_a: CHEBI:28965 [Term] id: CHEBI:58511 name: D-erythro-3-methylmalate(2-) def: "Dianion of D-erythro-3-methylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-STHAYSLISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27394 is_a: CHEBI:28965 [Term] id: CHEBI:58520 name: N-succinyl-L-glutamic 5-semialdehyde(2-) def: "Conjugate base of N-succinyl-L-glutamic 5-semialdehyde." [] synonym: "(2S)-2-[(3-carboxylatopropanoyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:27657 [Term] id: CHEBI:59165 name: balsalazide(2-) def: "The dianion of balsalazide." [] synonym: "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "balsalazide dianion" RELATED [ChEBI:] synonym: "C17H13N3O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8233491 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:267413 [Term] id: CHEBI:58637 name: 2-hydroxy-6-oxonona-2,4,7-trienedioate def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid." [] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31082 is_a: CHEBI:28965 [Term] id: CHEBI:61450 name: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-) def: "A 2-hydroxy-6-oxonona-2,4,7-trienedioate having (2E,4Z,7E)-configuration." [] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" RELATED [UniProt:] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate dianion" RELATED [ChEBI:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-PFCALIJCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58637 relationship: is_conjugate_base_of CHEBI:61467 [Term] id: CHEBI:57272 name: (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) def: "Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-SCZZXKLOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1277 is_a: CHEBI:28965 [Term] id: CHEBI:58689 name: (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate def: "Dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:39564 is_a: CHEBI:28965 [Term] id: CHEBI:58692 name: (R)-2-benzylsuccinate def: "Dicarboxylate anion of (R)-2-benzylsuccinic acid." [] synonym: "(2R)-2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16054 [Term] id: CHEBI:58693 name: (7R)-7-(4-carboxylatobutanamido)cephalosporanate def: "Dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxylatobutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16N2O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXUSDMGLUJZNFO-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6831373 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:41425 is_a: CHEBI:28965 is_a: CHEBI:52440 [Term] id: CHEBI:59198 name: dichlorochromopyrrolate def: "Dicarboxylate anion of dichlorochromopyrrolic acid." [] synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Cl2N3O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:59196 [Term] id: CHEBI:58771 name: (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate def: "Dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "(2R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49030 is_a: CHEBI:28965 [Term] id: CHEBI:58776 name: 2-formylglutarate(2-) def: "Dicarboxylate anion of 2-formylglutaric acid." [] synonym: "2-formylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUKFRCHLYPKSR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49075 is_a: CHEBI:28965 [Term] id: CHEBI:58777 name: 2-hydroxymethylglutarate def: "Dicarboxylate anion of 2-hydroxymethylglutaric acid." [] synonym: "2-(hydroxymethyl)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "OCC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3665811 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49077 is_a: CHEBI:28965 [Term] id: CHEBI:57412 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate def: "Conjugate base of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid." [] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFMEOHAOCKDOL-YLWLKBPMSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15564 is_a: CHEBI:28965 [Term] id: CHEBI:59358 name: cefotetan(2-) def: "The dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan." [] synonym: "cefotetan dianion" RELATED [ChEBI:] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N7O8S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5701969 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:3499 [Term] id: CHEBI:57422 name: (2R,3S)-2,3-dimethylmalate(2-) def: "Dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [UniProt:] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylsuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-AWFVSMACSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15582 is_a: CHEBI:28965 [Term] id: CHEBI:57423 name: (R)-2-ethylmalate(2-) def: "Dicarboxylate anion of (R)-2-ethylmalic acid." [] synonym: "(2R)-2-ethyl-2-hydroxysuccinate" RELATED [ChEBI:] synonym: "(2R)-2-ethyl-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYGHRNLPUMVBU-ZCFIWIBFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15583 is_a: CHEBI:28965 [Term] id: CHEBI:57424 name: (R)-3,3-dimethylmalate(2-) def: "Dicarboxylate anion of (R)-3,3-dimethylmalic acid." [] synonym: "(R)-3-hydroxy-2,2-dimethylsuccinate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAIICDEQGEQBK-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15587 is_a: CHEBI:28965 [Term] id: CHEBI:57425 name: 3-ethylmalate(2-) def: "Dicarboxylate anion of 3-ethylmalic acid." [] synonym: "2-ethyl-3-hydroxysuccinate" RELATED [ChEBI:] synonym: "2-ethyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCRENBZZQKFGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15591 is_a: CHEBI:28965 [Term] id: CHEBI:57426 name: sinapoyl (S)-malate(2-) def: "Dicarboxylate anion of sinapic acid (S)-malate ester" [] synonym: "(3S)-4-{4-[(E)-2-carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoate" RELATED [ChEBI:] synonym: "(3S)-4-{4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C15H14O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15596 is_a: CHEBI:28965 [Term] id: CHEBI:57437 name: (2R,3Z)-phycocyanobilin(2-) def: "Dicarboxylate anion of (2R,3Z)-phycocyanobilin." [] synonym: "(2R,3Z)-8,12-bis(2-carboxylatoethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-NSNBCYBJSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15617 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:57438 name: (3Z)-phycoerythrobilin(2-) def: "Dicarboxylate anion of (3Z)-phycocyanobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEWLWMGPFUJPG-SEJZCTRTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15618 is_a: CHEBI:28965 is_a: CHEBI:59252 [Term] id: CHEBI:57439 name: (3Z)-phytochromobilin(2-) def: "Dicarboxylate anion of (3Z)-phytochromobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHIGJASYQUMKZ-IUYWKFSDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15619 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:58793 name: 2-O-sinapoyl-D-glucarate(2-) def: "Dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate" RELATED [ChEBI:] synonym: "C17H18O12" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQYFEOTBHJJDK-GRRSETRSSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49198 is_a: CHEBI:28965 [Term] id: CHEBI:58794 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) def: "Dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "2-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)\\C=C/c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-WAYWQWQTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49222 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:58816 name: 2-(2-methylthioethyl)malate(2-) def: "Dicarboxylate anion of 2-(2-methylthioethyl)malic acid." [] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]succinate" RELATED [ChEBI:] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZNWJRXTACKOPU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50261 is_a: CHEBI:28965 [Term] id: CHEBI:58817 name: 2-(3-methylthiopropyl)malate(2-) def: "Dicarboxylate anion of 2-(3-methylthiopropyl)malic acid." [] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate" RELATED [ChEBI:] synonym: "C8H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOKFRZXOVZGIN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50262 is_a: CHEBI:28965 [Term] id: CHEBI:58831 name: iminoaspartate def: "Dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid." [] synonym: "2-iminosuccinate" RELATED [ChEBI:] synonym: "2-iminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "iminosuccinate" RELATED [UniProt:] synonym: "C4H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50616 is_a: CHEBI:28965 is_a: CHEBI:61336 [Term] id: CHEBI:58851 name: 2-methyl-3-oxosuccinate(2-) def: "Dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid." [] synonym: "2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50793 is_a: CHEBI:28965 [Term] id: CHEBI:58862 name: N(2)-(3-carboxylatopropionyl)-L-citrullinate def: "Dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups." [] synonym: "(2S)-5-(carbamoylamino)-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-(carbamoylamino)-2-(3-carboxylatopropanamido)pentanoate" RELATED [ChEBI:] synonym: "C10H15N3O6" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSZFGMMEPZVGMH-LURJTMIESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51309 is_a: CHEBI:28965 [Term] id: CHEBI:57451 name: dihydrofolate(2-) def: "Dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrofolate dianion" RELATED [ChEBI:] synonym: "C19H19N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15633 [Term] id: CHEBI:57452 name: 10-formyldihydrofolate(2-) def: "Dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "10-formyldihydrofolate dianion" RELATED [ChEBI:] synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQDXABPXWSTK-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15634 is_a: CHEBI:28965 [Term] id: CHEBI:57453 name: (6S)-5,6,7,8-tetrahydrofolate(2-) def: "Dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [UniProt:] synonym: "(6S)-5,6,7,8-tetrahydrofolate dianion" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-RYUDHWBXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10223255 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15635 [Term] id: CHEBI:57454 name: 10-formyltetrahydrofolate(2-) def: "Dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "10-formyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUFGTPPARQZWDO-YPMHNXCESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15637 is_a: CHEBI:28965 [Term] id: CHEBI:57456 name: 5-formimidoyltetrahydrofolate(2-) def: "Dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formimidoyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "C20H22N8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCWUVLPMLLBDCU-STQMWFEESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15639 [Term] id: CHEBI:57457 name: (6S)-5-formyltetrahydrofolate(2-) def: "A dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid." [] synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3923649 "Beilstein Registry Number" xref: MetaCyc:5-FORMYL-THF "MetaCyc" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:63606 [Term] id: CHEBI:57469 name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) def: "Dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MRNZYUAGJLJQAM-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15661 is_a: CHEBI:28965 [Term] id: CHEBI:57470 name: (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) def: "Dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(\\CC([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYKYSQCLNCYQW-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15663 is_a: CHEBI:28965 [Term] id: CHEBI:57499 name: 2-oxoadipate(2-) def: "Dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups." [] synonym: "2-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15753 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:57512 name: N-acyl-D-aspartate(2-) def: "Dianion of an N-acyl-D-aspartic acid arising from deprotonation of both carboxylic acid groups." [] synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15779 is_a: CHEBI:33558 [Term] id: CHEBI:57516 name: deoxylimononate D-ring-lactone(2-) def: "Dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups." [] synonym: "deoxylimononate D-ring-lactone dianion" RELATED [ChEBI:] synonym: "2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKCYOXFBVKBDA-DYNITIQCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15787 is_a: CHEBI:28965 [Term] id: CHEBI:57536 name: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) def: "Dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid." [] synonym: "(7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion" RELATED [ChEBI:] synonym: "(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N2O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKRMDFPJXIVYCZ-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15838 is_a: CHEBI:52440 is_a: CHEBI:28965 [Term] id: CHEBI:58936 name: 2,4-dihydroxyhept-2-enedioate def: "Dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid." [] synonym: "2,4-dihydroxyhept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dihydroxyhept-2-enedioate anion" RELATED [ChEBI:] synonym: "C7H8O6" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=APNIDHDQYISZAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:915 is_a: CHEBI:28965 [Term] id: CHEBI:57549 name: N(2)-(carboxylatoacetyl)-D-tryptophanate(2-) def: "Dicarboxylate anion of N(2)-malonyl-D-tryptophan." [] synonym: "N-(carboxylatoacetyl)-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-(2-carboxylatoacetamido)-3-(1H-indol-3-yl)propanoate" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatoacetyl)amino]-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVEAWSPZRGBTSS-LLVKDONJSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15874 is_a: CHEBI:28965 [Term] id: CHEBI:57558 name: trans-2,3-epoxysuccinate(2-) def: "Dicarboxylate anion of trans-2,3-epoxysuccinic acid." [] synonym: "(2R,3R)-oxirane-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCEMCPAKSGRHCN-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6124722 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15900 is_a: CHEBI:28965 is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:61336 [Term] id: CHEBI:57621 name: 2-benzylsuccinate(2-) def: "Dicarboxylate anion of 2-benzylsuccinic acid." [] synonym: "2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzylsuccinate" RELATED [ChEBI:] synonym: "2-benzylsuccinate dianion" RELATED [ChEBI:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11518482 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16054 is_a: CHEBI:28965 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:36986 name: mesaconate(2-) alt_id: CHEBI:19700 alt_id: CHEBI:11622 alt_id: CHEBI:14584 def: "A dicarboxylic acid dianion that has formula C5H4O4." [] synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mesaconate" RELATED [KEGG COMPOUND:] synonym: "2-Methylfumarate" RELATED [KEGG COMPOUND:] synonym: "methylfumarate" RELATED [ChEBI:] synonym: "mesaconate" RELATED [UniProt:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C01732 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16600 [Term] id: CHEBI:57637 name: 2-methylene-3-methylsuccinate(2-) def: "The dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3." [] synonym: "2-methylene-3-methylsuccinate dianion" RELATED [ChEBI:] synonym: "2-methyl-3-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-methylenesuccinate" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHMLDRUVYBGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16093 is_a: CHEBI:28965 [Term] id: CHEBI:57815 name: luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] def: "The dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]." [] synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]" EXACT [UniProt:] synonym: "luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide](2-)" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "luteolin 7-O-[(beta-glucosiduronate)-(1->2)-(beta-glucosiduronate)]" RELATED [ChEBI:] synonym: "C27H24O18" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBBVWJQPAZYQDB-DBFWEQBMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:27116 is_a: CHEBI:50018 relationship: is_conjugate_base_of CHEBI:60077 [Term] id: CHEBI:57680 name: sinapoyltartronate(2-) def: "Dicarboxylate anion of sinapoyltartronic acid." [] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "sinapoyltartronate dianion" RELATED [ChEBI:] synonym: "C14H12O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BILXTXFCLYPNMR-ONEGZZNKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16210 is_a: CHEBI:28965 [Term] id: CHEBI:57698 name: 2-(acetamidomethylidene)succinate(2-) def: "Dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3." [] synonym: "2-(acetamidomethylidene)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetamidomethylidene)succinate dianion" RELATED [ChEBI:] synonym: "C7H7NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N\\C=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBSBMPDIRRVGP-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16253 is_a: CHEBI:28965 [Term] id: CHEBI:57712 name: 2-hydroxy-3-oxoadipate(2-) def: "Dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxoadipate dianion" RELATED [ChEBI:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DVIFFQAOYQDXGL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16278 is_a: CHEBI:28965 [Term] id: CHEBI:57763 name: limonoate(2-) def: "The dicarboxylate anion of limonoic acid; major species at pH 7.3." [] synonym: "limonoate dianion" RELATED [ChEBI:] synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOJQWDNWUNSRTA-MSGMIQHVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16419 is_a: CHEBI:28965 [Term] id: CHEBI:60344 name: ferroheme b(2-) def: "Dicarboxylate anion of ferroheme b; major species at pH 7.3." [] synonym: "heme b" RELATED [UniProt:] synonym: "[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Fe]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:] xref: SUBMITTER:PROTOHEME "MetaCyc" relationship: is_conjugate_base_of CHEBI:17627 is_a: CHEBI:58941 is_a: CHEBI:28965 [Term] id: CHEBI:57852 name: prephenate(2-) def: "Dicarboxylate anion of prephenic acid; major species at pH 7.3." [] synonym: "1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "prephenate" RELATED [ChEBI:] synonym: "prephenate dianion" RELATED [ChEBI:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5288208 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16666 is_a: CHEBI:28965 [Term] id: CHEBI:57859 name: 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate def: "Dicarboxylate anion of 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3." [] synonym: "5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5NO7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATWKTZAAIUROID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16685 is_a: CHEBI:28965 [Term] id: CHEBI:57937 name: 2-aminomuconate(2-) def: "Dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3." [] synonym: "2-aminomuconate dianion" RELATED [ChEBI:] synonym: "(2Z,4E)-2-aminohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO4" RELATED FORMULA [ChEBI:] synonym: "N\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRHONLCTYUYMIQ-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16886 is_a: CHEBI:28965 [Term] id: CHEBI:57979 name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-) def: "Dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate dianion" RELATED [ChEBI:] synonym: "4-carboxylatomuconolactone(2-)" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate dianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate(2-)" RELATED [ChEBI:] synonym: "2-carboxylato-2,5-dihydro-5-oxofuran-2-acetate" RELATED [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16993 is_a: CHEBI:28965 [Term] id: CHEBI:57987 name: 2-hydroxyadipate(2-) def: "Dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3." [] synonym: "2-hydroxyadipate dianion" RELATED [ChEBI:] synonym: "2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyhexanedioate(2-)" RELATED [ChEBI:] synonym: "2-hydroxyhexanedioate dianion" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17023 is_a: CHEBI:28965 [Term] id: CHEBI:57991 name: biliverdin(2-) def: "Dicarboxylate anion of biliverdin; major species at pH 7.3." [] synonym: "biliverdin dianion" RELATED [ChEBI:] synonym: "C33H32N4O6" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVFDKTZJNUPP-BBROENKCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17033 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:57999 name: 1-carboxylatovinyl carboxylatophosphonate(3-) def: "Trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3." [] synonym: "2-[(carboxylatophosphinato)oxy]prop-2-enoate" RELATED [ChEBI:] synonym: "1-carboxylatovinyl carboxylatophosphonate trianion" RELATED [ChEBI:] synonym: "1-carboxylatovinyl carboxylatophosphonate" RELATED [ChEBI:] synonym: "[(1-carboxylatoethenyl)oxy](oxido)phosphinecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O7P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUFGTSGSICQBX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17056 is_a: CHEBI:28965 is_a: CHEBI:59635 [Term] id: CHEBI:58018 name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "1-[4-({(1R)-1-[(7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-formyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "C31H42N6O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMPHWTMYCVTPKB-QZQIFXBMSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:17114 is_a: CHEBI:58945 [Term] id: CHEBI:58030 name: 5-formyl-2-hydroxyhepta-2,4-dienedioate def: "Dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3." [] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate dianion" RELATED [ChEBI:] synonym: "2-hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [UniProt:] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate(2-)" RELATED [ChEBI:] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\CC([O-])=O)=C/C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXIEJRQAIHYPN-IOBHVTPZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17142 is_a: CHEBI:28965 [Term] id: CHEBI:58051 name: 4,5-dihydroxyphthalate(2-) def: "Dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3." [] synonym: "4,5-dihydroxybenzene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "4,5-dihydroxyphthalate dianion" RELATED [ChEBI:] synonym: "4,5-dihydroxyphthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(C([O-])=O)c(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBCICVNBHNLTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17199 is_a: CHEBI:28965 [Term] id: CHEBI:58056 name: 2-methylideneglutarate(2-) def: "Dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3." [] synonym: "2-methyleneglutarate(2-)" RELATED [ChEBI:] synonym: "2-methylenepentanedioate" RELATED [ChEBI:] synonym: "2-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylidenepentanedioate" RELATED [ChEBI:] synonym: "2-methyleneglutarate dianion" RELATED [ChEBI:] synonym: "2-methylideneglutarate dianion" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNNYYIZGGDCHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17207 is_a: CHEBI:28965 [Term] id: CHEBI:58085 name: 2-isopropylmaleate(2-) def: "Dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3." [] synonym: "2-isopropylmaleate" RELATED [ChEBI:] synonym: "(2Z)-2-(propan-2-yl)but-2-enedioate" RELATED [ChEBI:] synonym: "2-isopropylmaleate dianion" RELATED [ChEBI:] synonym: "(2L)-2-isopropylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(\\C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17275 is_a: CHEBI:28965 [Term] id: CHEBI:58117 name: (S)-2-acetamido-6-oxopimelate(2-) def: "Dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3." [] synonym: "(S)-2-acetamido-6-oxopimelate dianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetamido-6-oxopimelate" RELATED [ChEBI:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVHKMLVNOXVQRH-LURJTMIESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17355 is_a: CHEBI:28965 [Term] id: CHEBI:58139 name: 3-hydroxy-cis,cis-muconate(2-) def: "Dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "3-hydroxy-cis,cis-muconate dianion" RELATED [ChEBI:] synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(\\C=C/C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DLKZGMNZEDNHKO-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17419 is_a: CHEBI:28965 [Term] id: CHEBI:58237 name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-) def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3." [] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate dianion" RELATED [ChEBI:] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSRJRFDIILHFC-OLQVQODUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17692 is_a: CHEBI:28965 is_a: CHEBI:36059 [Term] id: CHEBI:58265 name: 2-hydroxy-3-oxosuccinate(2-) def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxosuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-3-oxosuccinate dianion" RELATED [ChEBI:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17778 is_a: CHEBI:28965 is_a: CHEBI:35903 is_a: CHEBI:61336 [Term] id: CHEBI:58276 name: 4-hydroxy-4-methyl-2-oxoglutarate(2-) def: "The dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3." [] synonym: "4-hydroxy-4-methyl-2-oxoglutarate" RELATED [ChEBI:] synonym: "4-hydroxy-4-methyl-2-oxoglutarate dianion" RELATED [ChEBI:] synonym: "2-hydroxy-2-methyl-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWAMSXHYBBHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:5012538 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17801 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:58304 name: 2-oxo-2H-pyran-4,6-dicarboxylate def: "A dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3." [] synonym: "2-oxo-2H-pyran-4,6-dicarboxylate" EXACT [UniProt:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylate dianion" RELATED [ChEBI:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(oc(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VRMXCPVFSJVVCA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17872 is_a: CHEBI:28965 [Term] id: CHEBI:58337 name: 5,10-(methanylylidene)tetrahydromethanopterin(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3." [] synonym: "5,10-(methanylylidene)tetrahydromethanopterin dianion" RELATED [ChEBI:] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H41N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RANKJVUGLXUXOL-CAFBYHECSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17975 is_a: CHEBI:28965 [Term] id: CHEBI:58346 name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate(2-)" RELATED [ChEBI:] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=QTJJMXJJLLAWNP-OMUGJNSGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:18003 [Term] id: CHEBI:58358 name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-) def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde dianion" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" RELATED [ChEBI:] synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C(=C/C=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMOLPRSDGXHCY-CLLRDSTBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:18046 [Term] id: CHEBI:60903 name: N-(4-aminobenzoyl)-L-glutamate def: "A dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid." [] synonym: "4-aminobenzoyl-glutamate" RELATED [SUBMITTER:] synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminobenzoyl-glutamate" RELATED [ChEBI:] synonym: "(2S)-2-[(4-aminobenzoyl)amino]pentanedioate" RELATED [IUPAC:] synonym: "para-aminobenzoyl-glutamate" RELATED [SUBMITTER:] synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT [UniProt:] synonym: "N-(4-aminobenzoyl)-L-glutamic acid(2-)" RELATED [ChEBI:] synonym: "C12H12N2O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8504215 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:61114 is_a: CHEBI:28965 [Term] id: CHEBI:17214 name: (2S)-2-isopropyl-3-oxosuccinate(2-) alt_id: CHEBI:11765 alt_id: CHEBI:19975 def: "A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid." [] synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7100 "MetaCyc" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:1467 is_a: CHEBI:28965 [Term] id: CHEBI:13997 name: citramalate(2-) def: "A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid." [] synonym: "2-methylmalate" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3944359 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36180 relationship: is_conjugate_base_of CHEBI:15584 is_a: CHEBI:28965 [Term] id: CHEBI:30934 name: D-citramalate(2-) alt_id: CHEBI:18562 alt_id: CHEBI:10977 def: "A citramalate(2-) that has formula C5H6O5." [] synonym: "(3R)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-methylmalate" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-2-methylsuccinate" RELATED [IUPAC:] synonym: "D-citramalate" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-RXMQYKEDSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02612 "KEGG COMPOUND" is_a: CHEBI:13997 relationship: is_conjugate_base_of CHEBI:15586 [Term] id: CHEBI:30936 name: L-citramalate(2-) alt_id: CHEBI:18775 alt_id: CHEBI:18569 alt_id: CHEBI:11039 alt_id: CHEBI:10889 alt_id: CHEBI:30937 def: "A citramalate(2-) that has formula C5H6O5." [] synonym: "(S)-2-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "L-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(3S)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "S-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-citramalate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" is_a: CHEBI:13997 relationship: is_conjugate_acid_of CHEBI:29003 [Term] id: CHEBI:19418 name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid." [] synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [ChEBI:] synonym: "C8H9NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHXUWJPOOLFBAP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:16216 is_a: CHEBI:28965 [Term] id: CHEBI:17325 name: 3-hydroxy-3-methylglutarate(2-) alt_id: CHEBI:11813 alt_id: CHEBI:20042 def: "A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." [] synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-547 "MetaCyc" xref: ChEBI:C03761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30920 is_a: CHEBI:28965 [Term] id: CHEBI:11596 name: 2-hydroxyglutarate(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid." [] synonym: "2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5736650 "Beilstein Registry Number" xref: MetaCyc:2-HYDROXYGLUTARIC_ACID "MetaCyc" xref: Reaxys:5736650 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:36149 is_a: CHEBI:28965 [Term] id: CHEBI:15801 name: (R)-2-hydroxyglutarate(2-) alt_id: CHEBI:18650 alt_id: CHEBI:10974 def: "A 2-hydroxyglutarate(2-) that has (2R)-configuration." [] synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxyglutarate" RELATED [UniProt:] synonym: "(R)-2-hydroxyglutarate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:R-2-HYDROXYGLUTARATE "MetaCyc" xref: ChEBI:C01087 "KEGG COMPOUND" is_a: CHEBI:11596 relationship: is_enantiomer_of CHEBI:16782 is_a: CHEBI:32796 [Term] id: CHEBI:16782 name: (S)-2-hydroxyglutarate(2-) alt_id: CHEBI:11036 alt_id: CHEBI:18738 def: "A 2-hydroxyglutarate(2-) that has (2S)-configuration." [] synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5257108 "Beilstein Registry Number" xref: MetaCyc:CPD-381 "MetaCyc" xref: Reaxys:5257108 "Reaxys Registry Number" xref: ChEBI:C03196 "KEGG COMPOUND" is_a: CHEBI:11596 relationship: is_enantiomer_of CHEBI:15801 is_a: CHEBI:32797 [Term] id: CHEBI:17081 name: dimethylmaleate(2-) alt_id: CHEBI:4622 alt_id: CHEBI:14174 alt_id: CHEBI:23811 def: "A dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups." [] synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylmaleate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:5817984 "PubMed citation" xref: CiteXplore:4332128 "PubMed citation" xref: Beilstein:3664409 "Beilstein Registry Number" xref: CiteXplore:8124663 "PubMed citation" xref: CiteXplore:8392528 "PubMed citation" xref: MetaCyc:DIMETHYLMAL-CPD "MetaCyc" xref: CiteXplore:11814804 "PubMed citation" xref: CiteXplore:16899047 "PubMed citation" xref: CiteXplore:6489933 "PubMed citation" xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30780 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:23812 [Term] id: CHEBI:28107 name: 2-isopropylmalate(2-) alt_id: CHEBI:35129 alt_id: CHEBI:19595 alt_id: CHEBI:1115 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid." [] synonym: "alpha-isopropylmalate" RELATED [MetaCyc:] synonym: "3-hydroxy-4-methyl-3-carboxypentanoate" RELATED [MetaCyc:] synonym: "2-hydroxy-2-isopropylsuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-3-hydroxyisocaproate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:18682385 "PubMed citation" xref: CiteXplore:20008079 "PubMed citation" xref: MetaCyc:3-CARBOXY-3-HYDROXY-ISOCAPROATE "MetaCyc" xref: CiteXplore:20824215 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28635 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 [Term] id: CHEBI:1178 name: (2S)-2-isopropylmalate(2-) def: "A 2-isopropylmalate(2-) with S-configuration at the chiral centre." [] synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-CARBOXY-3-HYDROXY-ISOCAPROATE "MetaCyc" xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:28107 relationship: is_conjugate_base_of CHEBI:35128 [Term] id: CHEBI:17240 name: itaconate(2-) alt_id: CHEBI:14484 alt_id: CHEBI:24932 def: "A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid." [] synonym: "methylenesuccinic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylenesuccinate(2-)" RELATED [ChemIDplus:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327340 "Gmelin Registry Number" xref: ChemIDplus:2964-00-3 "CAS Registry Number" xref: MetaCyc:ITACONATE "MetaCyc" xref: Beilstein:3904702 "Beilstein Registry Number" xref: Reaxys:3904702 "Reaxys Registry Number" xref: ChEBI:C00490 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30838 [Term] id: CHEBI:50681 name: methotrexate(2-) def: "A dicarboxylic acid dianion that has formula C20H20N8O5." [] synonym: "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6081035 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50680 is_a: CHEBI:28965 [Term] id: CHEBI:17128 name: adipate(2-) alt_id: CHEBI:22264 alt_id: CHEBI:13744 def: "A dicarboxylic acid dianion that has formula C6H8O4." [] synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST Chemistry WebBook:] synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "adipate dianion" RELATED [ChemIDplus:] synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:764-65-8 "CAS Registry Number" xref: Beilstein:3904826 "Beilstein Registry Number" xref: ChemIDplus:764-65-8 "CAS Registry Number" xref: Gmelin:326743 "Gmelin Registry Number" xref: UM-BBD:c0123 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30833 is_a: CHEBI:28965 [Term] id: CHEBI:17082 name: L-2-aminoadipate(2-) alt_id: CHEBI:13053 alt_id: CHEBI:21200 alt_id: CHEBI:13051 def: "An oxo dicarboxylate that has formula C6H9NO4." [] synonym: "(2S)-2-aminohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:58672 relationship: is_conjugate_base_of CHEBI:37023 [Term] id: CHEBI:19345 name: 2,4-dichloro-3-oxoadipate relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36147 is_a: CHEBI:36683 [Term] id: CHEBI:19500 name: 2-chloro-3-oxoadipate is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36683 [Term] id: CHEBI:50187 name: pamoate(2-) def: "A dicarboxylic acid dianion that has formula C23H14O6." [] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" RELATED [ChEBI:] synonym: "C23H14O6" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJNZVDCPSBLRP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3917704 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50186 is_a: CHEBI:28965 [Term] id: CHEBI:31680 name: hydroxyzine pamoate def: "A piperazinium salt that has formula C44H43ClN2O8." [] synonym: "Vistaril" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hydroxyzyne pamoate" RELATED [ChemIDplus:] synonym: "1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H43ClN2O8" RELATED FORMULA [ChEBI:] synonym: "OCCOCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASDOKGIIKXGMNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774418 "ChEMBL COMPOUND" xref: DrugBank:DB00557 "DrugBank" xref: ChemIDplus:10246-75-0 "CAS Registry Number" xref: KEGG DRUG:D01096 "KEGG DRUG" is_a: CHEBI:46849 relationship: has_part CHEBI:5818 relationship: has_part CHEBI:50187 [Term] id: CHEBI:19492 name: 2-hydroxychromene-2,8-dicarboxylate is_a: CHEBI:39436 is_a: CHEBI:28965 [Term] id: CHEBI:17649 name: hydroxymalonate(2-) alt_id: CHEBI:11598 alt_id: CHEBI:14422 alt_id: CHEBI:46268 alt_id: CHEBI:19645 def: "A dicarboxylic acid dianion that has formula C3H2O5." [] synonym: "hydroxymalonate" RELATED [UniProt:] synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "TARTRONATE" RELATED [PDBeChem:] synonym: "C3H2O5" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:325483 "Gmelin Registry Number" xref: PDBeChem:TTN "PDBeChem" xref: ChEBI:C02500 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_base_of CHEBI:30844 is_a: CHEBI:28965 [Term] id: CHEBI:25575 name: nonadienedioate synonym: "nonadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:19615 name: 2-hydroxy-6-oxonona-2,4-dienedioate def: "A nonadienedioate that has formula C9H8O6." [] synonym: "2-hydroxy-6-keto-nona-2,4-dienedioate" RELATED [UM-BBD:] synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0425 "UM-BBD compID" is_a: CHEBI:25575 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:17367 [Term] id: CHEBI:61449 name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-) def: "A 2-hydroxy-6-oxonona-2,4-dienedioate having (2E,4Z)-configuration." [] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate dianion" RELATED [ChEBI:] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" RELATED [UniProt:] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-AFCKVHGPSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:19615 relationship: is_conjugate_base_of CHEBI:61470 [Term] id: CHEBI:52438 name: temocillin(2-) def: "A dicarboxylic acid dianion that has formula C16H16N2O7S2." [] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t8?,9-,14+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51817 is_a: CHEBI:28965 [Term] id: CHEBI:17560 name: 2,2'-iminodipropanoate alt_id: CHEBI:19284 alt_id: CHEBI:11404 def: "A dicarboxylic acid dianion that has formula C6H9NO4." [] synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NC(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:406411 "Gmelin Registry Number" xref: ChEBI:C03210 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:857 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:28965 [Term] id: CHEBI:37031 name: meso-2,2'-iminodipropanoate def: "A 2,2'-iminodipropanoate that has formula C6H9NO4." [] synonym: "(2R,2'S)-2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-2,2'-iminodipropanoate" EXACT [IUBMB:] synonym: "(2R,2'S)-2,2'-iminodipropanoate" RELATED [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-ZXZARUISSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:17560 relationship: is_conjugate_base_of CHEBI:37028 [Term] id: CHEBI:24515 name: heptanedioate is_a: CHEBI:28965 [Term] id: CHEBI:15357 name: acetylenedicarboxylate(2-) alt_id: CHEBI:13716 alt_id: CHEBI:19487 def: "A C4-dicarboxylate that has formula C4O4." [] synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butynedioate" RELATED [ChEBI:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:325291 "Gmelin Registry Number" xref: Beilstein:3662972 "Beilstein Registry Number" xref: ChEBI:C03248 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30782 is_a: CHEBI:61336 is_a: CHEBI:28965 [Term] id: CHEBI:30921 name: glutarate(2-) alt_id: CHEBI:14322 alt_id: CHEBI:24327 def: "A dicarboxylic acid dianion that has formula C5H6O4." [] synonym: "pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:240388 "Gmelin Registry Number" xref: Beilstein:3904695 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35907 is_a: CHEBI:28965 [Term] id: CHEBI:16810 name: 2-oxoglutarate(2-) alt_id: CHEBI:19748 alt_id: CHEBI:11638 def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid." [] synonym: "2-oxoglutarate" RELATED [UniProt:] synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutarate" RELATED [ChEBI:] synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "2-ketoglutarate" RELATED [ChEBI:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19376872 "PubMed citation" xref: Beilstein:3664503 "Beilstein Registry Number" xref: CiteXplore:21196226 "PubMed citation" xref: ChemIDplus:64-15-3 "CAS Registry Number" xref: Reaxys:3664503 "Reaxys Registry Number" xref: CiteXplore:21184277 "PubMed citation" xref: CiteXplore:21791173 "PubMed citation" xref: MetaCyc:2-KETOGLUTARATE "MetaCyc" xref: Gmelin:602479 "Gmelin Registry Number" xref: CiteXplore:11913971 "PubMed citation" xref: CiteXplore:15612731 "PubMed citation" xref: ChEBI:C00026 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30916 is_a: CHEBI:36147 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:23357 [Term] id: CHEBI:36147 name: oxo dicarboxylate synonym: "oxo dicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:17742 name: 4-hydroxy-2-oxoglutarate(2-) alt_id: CHEBI:11993 alt_id: CHEBI:20374 def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid." [] synonym: "2-oxo-4-hydroxyglutarate" RELATED [MetaCyc:] synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-oxoglutarate" RELATED [ChEBI:] synonym: "4-hydroxy-2-ketoglutarate" RELATED [MetaCyc:] synonym: "2-keto-4-hydroxyglutarate" RELATED [MetaCyc:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:4-HYDROXY-2-KETO-GLUTARATE "MetaCyc" xref: ChEBI:C01127 "KEGG COMPOUND" is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:36148 [Term] id: CHEBI:62213 name: D-4-hydroxy-2-oxoglutarate(2-) def: "A 4-hydroxy-2-oxoglutarate(2-) having D-configuration." [] synonym: "D-4-hydroxy-2-oxoglutarate" RELATED [UniProt:] synonym: "D-4-hydroxy-2-ketoglutarate" RELATED [ChEBI:] synonym: "D-4-hydroxy-2-oxoglutarate dianion" RELATED [ChEBI:] synonym: "(R)-2-hydroxy-4-oxopentanedioate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05946 "KEGG COMPOUND" is_a: CHEBI:17742 relationship: is_conjugate_base_of CHEBI:4083 [Term] id: CHEBI:29044 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate alt_id: CHEBI:19447 alt_id: CHEBI:11505 alt_id: CHEBI:11504 def: "A muconate semialdehyde that has formula C7H5NO5." [] synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36147 is_a: CHEBI:25422 relationship: is_conjugate_base_of CHEBI:19448 [Term] id: CHEBI:994 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate that has formula C7H5NO5." [] synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "N\\C(C([O-])=O)=C(\\C=C/C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10167875 "Beilstein Registry Number" is_a: CHEBI:29044 relationship: is_conjugate_base_of CHEBI:995 [Term] id: CHEBI:17105 name: 4-maleylacetoacetate alt_id: CHEBI:20433 alt_id: CHEBI:12018 def: "An oxo dicarboxylate that has formula C8H6O6." [] synonym: "(2Z)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C01036 "KEGG COMPOUND" xref: ChEBI:c0109 "UM-BBD compID" is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:36280 relationship: is_conjugate_base_of CHEBI:47904 [Term] id: CHEBI:17121 name: oxomalonate(2-) alt_id: CHEBI:25792 alt_id: CHEBI:14727 def: "An oxo dicarboxylate that has formula C3O5." [] synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5807275 "Beilstein Registry Number" xref: Gmelin:1783066 "Gmelin Registry Number" xref: ChEBI:C00830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:30843 [Term] id: CHEBI:19373 name: 2,5-dichloro-4-oxohex-2-enedioate(2-) def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid." [] synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloro-4-oxohex-2-enedioate dianion" RELATED [ChEBI:] synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLPVRWUZGSFJJB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0489 "UM-BBD compID" is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:12040 relationship: is_conjugate_base_of CHEBI:31074 is_a: CHEBI:36683 [Term] id: CHEBI:19480 name: 2-bromomaleylacetate def: "A bromocarboxylic acid anion that has formula C6H3BrO5." [] synonym: "2-bromo-4-oxo-2E-hexenedioate" RELATED [UM-BBD:] synonym: "2-bromomaleylacetate" EXACT [UM-BBD:] synonym: "(2E)-2-bromo-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3BrO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=BUEHDPHFFMWTBP-DAFODLJHSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0507 "UM-BBD compID" relationship: has_functional_parent CHEBI:25781 is_a: CHEBI:36147 is_a: CHEBI:37159 relationship: has_functional_parent CHEBI:16468 [Term] id: CHEBI:12040 name: 4-oxohex-2-enedioate def: "An oxo dicarboxylate that has formula C6H4O5." [] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:19672 is_a: CHEBI:36147 [Term] id: CHEBI:16468 name: maleylacetate alt_id: CHEBI:14561 alt_id: CHEBI:11607 alt_id: CHEBI:19671 def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] synonym: "(2Z)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02222 "KEGG COMPOUND" is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:1184 [Term] id: CHEBI:37161 name: fumarylacetate def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] synonym: "(2E)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:37160 [Term] id: CHEBI:47941 name: 4,6-dioxohept-2-enedioate def: "A heptenedioate that has formula C7H4O6." [] synonym: "4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:24521 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:47940 [Term] id: CHEBI:16727 name: 3-maleylpyruvate(2-) alt_id: CHEBI:11845 alt_id: CHEBI:14562 alt_id: CHEBI:25126 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2Z)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02167 "KEGG COMPOUND" is_a: CHEBI:47941 relationship: is_conjugate_base_of CHEBI:30859 [Term] id: CHEBI:16854 name: 3-fumarylpyruvate(2-) alt_id: CHEBI:11796 alt_id: CHEBI:20024 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02514 "KEGG COMPOUND" xref: ChEBI:c0751 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1506 is_a: CHEBI:47941 [Term] id: CHEBI:16967 name: (Z)-5-oxohex-2-enedioate alt_id: CHEBI:18817 alt_id: CHEBI:64010 alt_id: CHEBI:12416 alt_id: CHEBI:12038 def: "An oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid." [] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [UniProt:] synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:] synonym: "gamma-oxalocrotonate" RELATED [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-246 "MetaCyc" xref: ChEBI:C03453 "KEGG COMPOUND" xref: SUBMITTER:1339435 "PubMed citation" relationship: has_functional_parent CHEBI:25781 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:32808 [Term] id: CHEBI:64928 name: 2-oxohex-3-enedioate def: "The oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified." [] synonym: "2-oxohex-3-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([O-])=O)=CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:21018127 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:64927 is_a: CHEBI:36147 [Term] id: CHEBI:64908 name: (3E)-2-oxohex-3-enedioate def: "2-Oxohex-3-enedioate in which the C=C double bond has E configuration; principal microspecies at pH 7.3." [] synonym: "(3E)-2-oxohex-3-enedioate" EXACT [UniProt:] synonym: "(3E)-2-oxohex-3-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C=C\\C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4310323 "Reaxys Registry Number" xref: SUBMITTER:CPD-8742 "MetaCyc" xref: SUBMITTER:19717587 "PubMed citation" is_a: CHEBI:64928 relationship: is_conjugate_base_of CHEBI:64031 [Term] id: CHEBI:64011 name: (3Z)-2-oxohex-3-enedioate alt_id: CHEBI:64015 def: "2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3." [] synonym: "2-oxo-3-hexenedioate" RELATED [UniProt:] synonym: "(3Z)-5-oxohex-3-enedioate" RELATED [SUBMITTER:] synonym: "(3Z)-2-oxohex-3-enedioate" EXACT [UniProt:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C=C/C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:1339435 "PubMed citation" xref: SUBMITTER:19717587 "PubMed citation" relationship: is_conjugate_base_of CHEBI:64038 is_a: CHEBI:64928 [Term] id: CHEBI:15792 name: malonate(2-) alt_id: CHEBI:25130 alt_id: CHEBI:44151 alt_id: CHEBI:14563 def: "A dicarboxylic acid dianion that has formula C3H2O4." [] synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "malo" RELATED [IUPAC:] synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "MALONATE ION" RELATED [PDBeChem:] synonym: "C3H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3904386 "Beilstein Registry Number" xref: Gmelin:141932 "Gmelin Registry Number" xref: ChemIDplus:156-80-9 "CAS Registry Number" xref: ChEBI:C00383 "KEGG COMPOUND" xref: PDBeChem:MLI "PDBeChem" relationship: is_conjugate_base_of CHEBI:30795 is_a: CHEBI:28965 relationship: has_role CHEBI:25355 [Term] id: CHEBI:21468 name: N-(3,4-dichlorophenyl)malonate relationship: has_functional_parent CHEBI:15792 is_a: CHEBI:36683 [Term] id: CHEBI:17453 name: methylmalonate(2-) alt_id: CHEBI:14603 alt_id: CHEBI:25317 def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid." [] synonym: "methylmalonate dianion" RELATED [ChEBI:] synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-546 "MetaCyc" xref: Beilstein:3904597 "Beilstein Registry Number" xref: Gmelin:142212 "Gmelin Registry Number" xref: Reaxys:3904597 "Reaxys Registry Number" xref: ChEBI:C02170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_base_of CHEBI:30861 is_a: CHEBI:61336 [Term] id: CHEBI:29748 name: chorismate(2-) alt_id: CHEBI:23225 alt_id: CHEBI:13993 def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6278304 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17333 is_a: CHEBI:28965 [Term] id: CHEBI:23671 name: 2,6-diaminopimelate(2-) def: "A dicarboxylic acid dianion that has formula C7H12N2O4." [] synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diaminopimelate" RELATED [ChEBI:] synonym: "diaminoheptanedioate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36165 relationship: is_conjugate_base_of CHEBI:23673 is_a: CHEBI:28965 [Term] id: CHEBI:30308 name: meso-2,6-diaminopimelate(2-) alt_id: CHEBI:12822 alt_id: CHEBI:12825 alt_id: CHEBI:25203 alt_id: CHEBI:12823 def: "The meso-isomer of 2,6-diaminopimelate." [] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:57791 relationship: is_conjugate_base_of CHEBI:16488 [Term] id: CHEBI:47031 name: LL-2,6-diaminopimelate(2-) alt_id: CHEBI:13192 alt_id: CHEBI:21428 def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." [] synonym: "(S,S)-2,6-diaminopimelate(2-)" RELATED [ChEBI:] synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "LL-2,6-diaminoheptanedioate" RELATED [UniProt:] synonym: "LL-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C00666 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:16026 [Term] id: CHEBI:30782 name: acetylenedicarboxylate(1-) def: "A dicarboxylic acid dianion that has formula C4HO4." [] synonym: "3-carboxyprop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4HO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3538404 "Beilstein Registry Number" xref: Gmelin:533093 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:30781 relationship: is_conjugate_acid_of CHEBI:15357 is_a: CHEBI:28965 [Term] id: CHEBI:17479 name: enol-oxaloacetate alt_id: CHEBI:12810 alt_id: CHEBI:23910 def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid." [] synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "hydroxyfumarate" RELATED [ChEBI:] synonym: "enol-oxaloacetate" EXACT [UniProt:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYVPFMHMJIBHE-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3942454 "Reaxys Registry Number" xref: Beilstein:3942454 "Beilstein Registry Number" xref: ChEBI:C02606 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36180 is_a: CHEBI:61336 is_a: CHEBI:28965 relationship: is_conjugate_acid_of CHEBI:28394 [Term] id: CHEBI:61336 name: C4-dicarboxylate def: "A dicarboxylate that contains four carbon atoms." [] is_a: CHEBI:28965 [Term] id: CHEBI:15595 name: malate(2-) alt_id: CHEBI:25114 alt_id: CHEBI:14556 def: "A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid." [] synonym: "malate anion" RELATED [ChEBI:] synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "mal" RELATED [IUPAC:] synonym: "malate dianion" RELATED [ChEBI:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3664410 "Beilstein Registry Number" xref: ChemIDplus:149-61-1 "CAS Registry Number" xref: Reaxys:3664410 "Reaxys Registry Number" xref: Gmelin:327305 "Gmelin Registry Number" xref: ChEBI:C00711 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:6650 is_a: CHEBI:61336 [Term] id: CHEBI:15588 name: (R)-malate(2-) alt_id: CHEBI:11002 alt_id: CHEBI:18685 def: "An optically active form of malate having (R)-configuration." [] synonym: "D-malate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-660 "MetaCyc" xref: ChEBI:C00497 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15589 relationship: is_conjugate_base_of CHEBI:30796 is_a: CHEBI:15595 [Term] id: CHEBI:15589 name: (S)-malate(2-) alt_id: CHEBI:11066 alt_id: CHEBI:18784 alt_id: CHEBI:13140 def: "An optically active form of malate having (S)-configuration." [] synonym: "(S)-malate" RELATED [UniProt:] synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4133558 "Beilstein Registry Number" xref: MetaCyc:MAL "MetaCyc" xref: Reaxys:4133558 "Reaxys Registry Number" xref: ChEBI:C00149 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15588 relationship: is_conjugate_base_of CHEBI:30797 is_a: CHEBI:15595 [Term] id: CHEBI:15596 name: sinapic acid (S)-malate ester alt_id: CHEBI:9154 alt_id: CHEBI:15086 alt_id: CHEBI:26685 def: "The 4-O-(S)-malate derivative of sinapic acid." [] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapoyl-(S)-malate" RELATED [KEGG COMPOUND:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02887 "KEGG COMPOUND" is_a: CHEBI:36188 relationship: has_functional_parent CHEBI:15589 relationship: is_conjugate_acid_of CHEBI:57426 [Term] id: CHEBI:30031 name: succinate(2-) alt_id: CHEBI:22941 alt_id: CHEBI:15125 alt_id: CHEBI:26803 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid." [] synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56-14-4 "CAS Registry Number" xref: MetaCyc:SUC "MetaCyc" xref: Gmelin:240255 "Gmelin Registry Number" xref: Beilstein:1863859 "Beilstein Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: Reaxys:1863859 "Reaxys Registry Number" xref: ChEBI:c0312 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30779 is_a: CHEBI:61336 is_a: CHEBI:28965 relationship: has_role CHEBI:26619 [Term] id: CHEBI:16452 name: oxaloacetate(2-) alt_id: CHEBI:12820 alt_id: CHEBI:25731 alt_id: CHEBI:14703 alt_id: CHEBI:24958 def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid." [] synonym: "oxosuccinate" RELATED [ChEBI:] synonym: "oxaloacetate dianion" RELATED [ChEBI:] synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaloacetate" RELATED [ChEBI:] synonym: "oxobutanedioate" RELATED [ChemIDplus:] synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:21434608 "PubMed citation" xref: CiteXplore:21175886 "PubMed citation" xref: ChemIDplus:149-63-3 "CAS Registry Number" xref: Reaxys:3605372 "Reaxys Registry Number" xref: CiteXplore:21185899 "PubMed citation" xref: CiteXplore:21495723 "PubMed citation" xref: CiteXplore:21098488 "PubMed citation" xref: MetaCyc:OXALACETIC_ACID "MetaCyc" xref: Gmelin:1242579 "Gmelin Registry Number" xref: Beilstein:3605372 "Beilstein Registry Number" xref: CiteXplore:21178163 "PubMed citation" xref: CiteXplore:21745184 "PubMed citation" xref: ChEBI:C00036 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:61336 relationship: is_conjugate_acid_of CHEBI:30744 [Term] id: CHEBI:38715 name: thiomalate(3-) def: "A carboxylic acid trianion that has formula C4H3O4S." [] synonym: "2-sulfidosuccinate" RELATED [ChEBI:] synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4181562 "Beilstein Registry Number" xref: Gmelin:327564 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:38710 is_a: CHEBI:38717 [Term] id: CHEBI:36180 name: butenedioate alt_id: CHEBI:22957 alt_id: CHEBI:22956 def: "A C4-dicarboxylate that has formula C4H2O4." [] synonym: "but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:874013 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:37155 is_a: CHEBI:61336 is_a: CHEBI:28965 [Term] id: CHEBI:29806 name: fumarate(2-) alt_id: CHEBI:24122 alt_id: CHEBI:14284 alt_id: CHEBI:42511 def: "A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-)" [] synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "FUMARATE" RELATED [PDBeChem:] synonym: "(2E)-but-2-enedioate" RELATED [ChEBI:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142-42-7 "CAS Registry Number" xref: Gmelin:325288 "Gmelin Registry Number" xref: CiteXplore:15618158 "PubMed citation" xref: CiteXplore:22052553 "PubMed citation" xref: Beilstein:1861276 "Beilstein Registry Number" xref: CiteXplore:22405071 "PubMed citation" xref: DrugBank:DB01677 "DrugBank" xref: Reaxys:1861276 "Reaxys Registry Number" xref: MetaCyc:FUM "MetaCyc" xref: CiteXplore:16857679 "PubMed citation" xref: ChEBI:c0111 "UM-BBD compID" xref: ChEBI:C00122 "KEGG COMPOUND" xref: PDBeChem:FMR "PDBeChem" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37154 is_a: CHEBI:61336 [Term] id: CHEBI:17795 name: dihydroxyfumarate(2-) alt_id: CHEBI:14164 alt_id: CHEBI:23780 def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid." [] synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZCOSCNPHJNQBP-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 relationship: is_conjugate_base_of CHEBI:4593 is_a: CHEBI:61336 [Term] id: CHEBI:30780 name: maleate(2-) alt_id: CHEBI:14559 alt_id: CHEBI:25118 def: "A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-)" [] synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "male" RELATED [IUPAC:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3588415 "Beilstein Registry Number" xref: Gmelin:49853 "Gmelin Registry Number" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37156 is_a: CHEBI:61336 [Term] id: CHEBI:29995 name: aspartate(2-) def: "A C4-dicarboxylate that has formula C4H5NO4." [] synonym: "aspartate(2-)" EXACT [JCBN:] synonym: "aspartic acid dianion" RELATED [JCBN:] synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminosuccinate" RELATED [ChEBI:] synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:35391 is_a: CHEBI:61336 [Term] id: CHEBI:29993 name: L-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2S)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(2-)" EXACT [JCBN:] synonym: "L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminosuccinate" RELATED [ChEBI:] synonym: "L-aspartic acid dianion" RELATED [JCBN:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327367 "Gmelin Registry Number" xref: Beilstein:4133557 "Beilstein Registry Number" is_a: CHEBI:29995 relationship: is_enantiomer_of CHEBI:29994 relationship: is_conjugate_base_of CHEBI:29991 is_a: CHEBI:59814 [Term] id: CHEBI:30407 name: 4-phospho-L-aspartate alt_id: CHEBI:20471 alt_id: CHEBI:12042 def: "An L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid." [] synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phospho-L-aspartate" EXACT [ChEBI:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-K" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:15836 [Term] id: CHEBI:18387 name: N-formimidoyl-L-aspartate(2-) alt_id: CHEBI:12501 alt_id: CHEBI:21702 def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid." [] synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:33558 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:48427 [Term] id: CHEBI:33196 name: (3R)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:48424 alt_id: CHEBI:12819 alt_id: CHEBI:21283 alt_id: CHEBI:12818 def: "A C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid." [] synonym: "erythro-3-hydroxy-L-aspartate" RELATED [UniProt:] synonym: "(2S,3R)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "erythro-3-hydroxy-Ls-aspartate" RELATED [IUBMB:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:61336 relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:17576 [Term] id: CHEBI:17838 name: (3S)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12852 def: "A C4-dicarboxylate that has formula C4H5NO5." [] synonym: "(2S,3S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-3-hydroxy-L-aspartate" RELATED [UniProt:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10696 is_a: CHEBI:61336 relationship: has_functional_parent CHEBI:29993 [Term] id: CHEBI:29994 name: D-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2R)-2-aminosuccinate" RELATED [ChEBI:] synonym: "D-aspartate(2-)" EXACT [JCBN:] synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid dianion" RELATED [JCBN:] synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327368 "Gmelin Registry Number" is_a: CHEBI:29995 relationship: is_enantiomer_of CHEBI:29993 relationship: is_conjugate_base_of CHEBI:29990 [Term] id: CHEBI:57542 name: aryl(methyl)malonate(2-) def: "The dianion formed by loss of a proton from each carboxy group of an aryl(methyl)malonic acid." [] synonym: "C4H3O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:58948 is_a: CHEBI:28965 [Term] id: CHEBI:58137 name: 3,4-dihydroxyphthalate(2-) def: "Dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3." [] synonym: "3,4-dihydroxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphthalate" RELATED [ChEBI:] synonym: "3,4-dihydroxyphthalate dianion" RELATED [ChEBI:] synonym: "C8H4O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXGJCWSBOZXWOV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17416 relationship: has_functional_parent CHEBI:17563 is_a: CHEBI:28965 [Term] id: CHEBI:26092 name: phthalate synonym: "phthalates" RELATED [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:22712 [Term] id: CHEBI:17563 name: phthalate(2-) alt_id: CHEBI:14831 alt_id: CHEBI:26090 def: "A phthalate that has formula C8H4O4." [] synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3198-29-6 "CAS Registry Number" xref: Beilstein:3906509 "Beilstein Registry Number" xref: Gmelin:3530 "Gmelin Registry Number" xref: ChEBI:c0181 "UM-BBD compID" xref: ChEBI:C01606 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30800 is_a: CHEBI:26092 [Term] id: CHEBI:30043 name: terephthalate(2-) alt_id: CHEBI:15211 alt_id: CHEBI:26868 def: "A phthalate that has formula C8H4O4." [] synonym: "1,4-benzenedicarboxylate" RELATED [ChemIDplus:] synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-benzenedicarboxylic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3590515 "Beilstein Registry Number" xref: ChemIDplus:3198-30-9 "CAS Registry Number" xref: Gmelin:328024 "Gmelin Registry Number" xref: ChEBI:c0184 "UM-BBD compID" xref: ChEBI:C06337 "KEGG COMPOUND" is_a: CHEBI:26092 relationship: is_conjugate_base_of CHEBI:30801 [Term] id: CHEBI:30800 name: phthalate(1-) def: "A phthalate that has formula C8H5O4." [] synonym: "hydrogen phthalate" RELATED [ChEBI:] synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1876115 "Beilstein Registry Number" xref: Gmelin:328025 "Gmelin Registry Number" is_a: CHEBI:26092 relationship: is_conjugate_base_of CHEBI:29069 relationship: is_conjugate_acid_of CHEBI:17563 [Term] id: CHEBI:52262 name: sodium-binding benzofuran isophthalate def: "A phthalate that has formula C44H42N2O15." [] synonym: "SBFI" RELATED [ChemIDplus:] synonym: "Sodium benzofuran isophthalate" RELATED [ChemIDplus:] synonym: "4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H42N2O15" RELATED FORMULA [ChEBI:] synonym: "COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJCNRLBGKEGEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:124549-08-2 "CAS Registry Number" is_a: CHEBI:38830 is_a: CHEBI:26092 relationship: has_role CHEBI:51217 [Term] id: CHEBI:36191 name: hexenedioate synonym: "hexenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:25781 name: hex-2-enedioate is_a: CHEBI:36191 relationship: is_conjugate_base_of CHEBI:36192 [Term] id: CHEBI:30803 name: isophthalate(2-) def: "A dicarboxylic acid dianion that has formula C8H4O4." [] synonym: "1,3-benzenedicarboxylate" RELATED [ChEBI:] synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "isophthalate" RELATED [IUPAC:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:328933 "Gmelin Registry Number" xref: Beilstein:3906186 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:30804 is_a: CHEBI:28965 [Term] id: CHEBI:29780 name: isochorismate(2-) def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "Isochorismate" RELATED [KEGG COMPOUND:] synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTGWPRCCOQCMGE-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8334070 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17582 is_a: CHEBI:28965 [Term] id: CHEBI:16872 name: N-malonylanthranilate alt_id: CHEBI:7302 alt_id: CHEBI:12514 alt_id: CHEBI:21747 def: "A dicarboxylic acid dianion that has formula C10H7NO5." [] synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03147 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:52430 is_a: CHEBI:28965 [Term] id: CHEBI:18325 name: 2-succinatobenzoate alt_id: CHEBI:12835 alt_id: CHEBI:19778 alt_id: CHEBI:1278 def: "A dicarboxylic acid dianion that has formula C11H8O5." [] synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-succinatobenzoate" RELATED [ChEBI:] synonym: "2-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "o-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02730 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:44788 is_a: CHEBI:28965 [Term] id: CHEBI:36133 name: pentenedioate synonym: "pentenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36134 name: glutaconate(2-) def: "A pentenedioate that has formula C5H4O4." [] synonym: "pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36133 relationship: is_conjugate_base_of CHEBI:36462 [Term] id: CHEBI:36460 name: (E)-glutaconate(2-) alt_id: CHEBI:10957 alt_id: CHEBI:18630 def: "A glutaconate(2-) that has formula C5H4O4." [] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36461 is_a: CHEBI:36134 [Term] id: CHEBI:23836 name: diphenate(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid." [] synonym: "2,2'-diphenate" RELATED [UM-BBD:] synonym: "1,1'-biphenyl-2,2'-dicarboxylate" RELATED [UM-BBD:] synonym: "2,2'-biphenyldicarboxylate" RELATED [UM-BBD:] synonym: "diphenate" RELATED [ChEBI:] synonym: "biphenyl-2,2'-dicarboxylate" RELATED [IUPAC:] synonym: "[1,1'-biphenyl]-2,2'-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0512 "UM-BBD compID" xref: Reaxys:3678037 "Reaxys Registry Number" xref: Gmelin:536421 "Gmelin Registry Number" xref: Beilstein:3678037 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:19283 is_a: CHEBI:28965 [Term] id: CHEBI:24521 name: heptenedioate synonym: "heptenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:19356 name: 2,4-dihydroxyhept-trans-2-enedioate is_a: CHEBI:24521 [Term] id: CHEBI:17205 name: 2-oxohept-3-enedioate alt_id: CHEBI:11639 alt_id: CHEBI:19750 def: "A heptenedioate that has formula C7H6O5." [] synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxohept-3-ene-1,7-dioate" RELATED [ChEBI:] synonym: "C7H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:c0309 "UM-BBD compID" xref: ChEBI:C03063 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:48061 is_a: CHEBI:24521 [Term] id: CHEBI:1254 name: cis-2-oxohept-3-enedioic acid def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." [] synonym: "(3Z)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Oxohept-3-ene-1,7-dioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC\\C=C/C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03063 "KEGG COMPOUND" is_a: CHEBI:24521 is_a: CHEBI:48061 [Term] id: CHEBI:29934 name: (1s,4s)-prephenate(2-) alt_id: CHEBI:26256 alt_id: CHEBI:14884 def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-XGAOUMNUSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3682733 "Beilstein Registry Number" xref: ChEBI:C00254 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16666 [Term] id: CHEBI:24552 name: hexadienedioate synonym: "hexadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36157 name: muconate def: "A hexadienedioate that has formula C6H4O4." [] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:24552 relationship: is_conjugate_base_of CHEBI:36504 [Term] id: CHEBI:32379 name: cis,cis-muconate alt_id: CHEBI:23258 alt_id: CHEBI:12802 alt_id: CHEBI:23259 alt_id: CHEBI:12785 def: "A muconate that has formula C6H4O4." [] synonym: "(2Z,4Z)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6476541 "Beilstein Registry Number" xref: UM-BBD:c0586 "UM-BBD compID" is_a: CHEBI:36157 relationship: is_conjugate_base_of CHEBI:36501 [Term] id: CHEBI:17589 name: 3-chloro-cis,cis-muconate(2-) alt_id: CHEBI:11768 alt_id: CHEBI:19980 def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0297 "UM-BBD compID" xref: Beilstein:3606608 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:32379 relationship: is_conjugate_base_of CHEBI:1472 is_a: CHEBI:38411 [Term] id: CHEBI:19298 name: 2,3,5-trichloro-cis,cis-muconate(2-) def: "A chlorocarboxylic acid anion that has formula C6HCl3O4." [] synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5-trichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6HCl3O4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" xref: UM-BBD:c0487 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:38427 [Term] id: CHEBI:11438 name: 2,4-dichloro-cis,cis-muconate(2-) def: "A 2,4-dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-DXLKSGPOSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0292 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 relationship: is_conjugate_base_of CHEBI:17365 is_a: CHEBI:38412 [Term] id: CHEBI:19375 name: 2,5-dichloro-cis,cis-muconate(2-) def: "A 2,5-dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(\\Cl)=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-ZPUQHVIOSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0591 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38425 [Term] id: CHEBI:19504 name: 2-chloro-cis,cis-muconate(2-) def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "2-chloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0145 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:27895 [Term] id: CHEBI:27031 name: cis,trans-muconate def: "A muconate that has formula C6H4O4." [] synonym: "cis,trans-1,3-butadiene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(E,Z)-muconate" RELATED [ChEBI:] synonym: "trans,cis-muconate" RELATED [ChEBI:] synonym: "(2Z,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36157 [Term] id: CHEBI:27035 name: trans,trans-muconate def: "A muconate that has formula C6H4O4." [] synonym: "trans,trans-Buta-1,3-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "(2E,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-muconate" RELATED [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36157 relationship: is_conjugate_base_of CHEBI:36502 [Term] id: CHEBI:28080 name: (2Z,4E)-2-hydroxymuconate(2-) alt_id: CHEBI:19652 alt_id: CHEBI:1167 def: "A hexadienedioate compound having a 2-hydroxy substituent." [] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" RELATED [UniProt:] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4310322 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36157 relationship: is_conjugate_base_of CHEBI:53146 is_a: CHEBI:24552 [Term] id: CHEBI:36165 name: pimelate(2-) def: "A dicarboxylic acid dianion that has formula C7H10O4." [] synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:363895 "Gmelin Registry Number" xref: Beilstein:3905193 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17774 is_a: CHEBI:28965 [Term] id: CHEBI:15685 name: L-2-succinylamino-6-oxoheptanedioate(3-) alt_id: CHEBI:12616 alt_id: CHEBI:10967 alt_id: CHEBI:21789 def: "A tricarboxylic acid trianion that has formula C11H12NO8." [] synonym: "(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-succinyl-L-2-amino-6-oxoheptanedioate" RELATED [IUBMB:] synonym: "N-succinyl-L-2-amino-6-oxopimelate" RELATED [ChEBI:] synonym: "C11H12NO8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C04462 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:35266 relationship: has_functional_parent CHEBI:36165 is_a: CHEBI:27092 [Term] id: CHEBI:30719 name: citraconate(2-) def: "The dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid." [] synonym: "Citraconate" RELATED [KEGG COMPOUND:] synonym: "2-Methylmaleate" RELATED [KEGG COMPOUND:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:2-METHYLMALEATE "MetaCyc" xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17626 is_a: CHEBI:28965 [Term] id: CHEBI:36205 name: cyclobutanedicarboxylate synonym: "cyclobutanedicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:35690 name: cyclobutane-1,1-dicarboxylate(2-) def: "A cyclobutanedicarboxylate that has formula C6H6O4." [] synonym: "cbdca" RELATED [IUPAC:] synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cbdca(2-)" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:405673 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:35694 is_a: CHEBI:36205 [Term] id: CHEBI:36173 name: pyridinedicarboxylate synonym: "pyridinedicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36167 name: dipicolinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipicolinate" RELATED [ChEBI:] synonym: "dipicolinate" RELATED [UniProt:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:328957 "Gmelin Registry Number" xref: Beilstein:4137659 "Beilstein Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46835 [Term] id: CHEBI:29959 name: quinolinate(2-) alt_id: CHEBI:26417 alt_id: CHEBI:14975 def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolinate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:329233 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46828 [Term] id: CHEBI:46839 name: lutidinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "lutidinate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:406942 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46841 [Term] id: CHEBI:46861 name: cinchomeronate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cinchomeronate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1343263 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46862 [Term] id: CHEBI:11807 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylate def: "A monohydroxypyridine that has formula C8H5NO5." [] synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:25340 is_a: CHEBI:38182 relationship: is_conjugate_base_of CHEBI:17978 relationship: has_functional_parent CHEBI:46861 [Term] id: CHEBI:46871 name: isocinchomeronate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:406404 "Gmelin Registry Number" xref: Beilstein:3906718 "Beilstein Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46870 [Term] id: CHEBI:46877 name: dinicotinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "dinicotinate" RELATED [ChEBI:] synonym: "pyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1484440 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46878 [Term] id: CHEBI:36193 name: cyclohexadienedicarboxylate synonym: "cyclohexadienedicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:23294 name: cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate is_a: CHEBI:36193 [Term] id: CHEBI:15594 name: 3-propylmalate(2-) alt_id: CHEBI:20196 alt_id: CHEBI:11887 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid." [] synonym: "2-hydroxy-3-propylsuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLHYFQEDPGSHZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02123 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17682 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30850 [Term] id: CHEBI:30623 name: oxalate(2-) alt_id: CHEBI:44820 alt_id: CHEBI:14702 alt_id: CHEBI:25729 def: "A dicarboxylic acid dianion that has formula C2O4." [] synonym: "ox" RELATED [IUPAC:] synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "OXALATE ION" RELATED [PDBeChem:] synonym: "C2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:2207 "Gmelin Registry Number" xref: Beilstein:1905970 "Beilstein Registry Number" xref: ChemIDplus:338-70-5 "CAS Registry Number" xref: PDBeChem:OXL "PDBeChem" xref: ChEBI:C00209 "KEGG COMPOUND" xref: UM-BBD:c0017 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:46904 is_a: CHEBI:28965 [Term] id: CHEBI:36154 name: heptadienedioate synonym: "heptadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36155 name: 4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36154 [Term] id: CHEBI:23298 name: cis-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 [Term] id: CHEBI:27057 name: trans-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 [Term] id: CHEBI:19640 name: 2-hydroxyhepta-trans,trans-2,4-dienedioate is_a: CHEBI:36154 [Term] id: CHEBI:36175 name: octenedioate synonym: "octenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36280 name: oct-2-enedioate is_a: CHEBI:36175 [Term] id: CHEBI:59039 name: cromoglycate(2-) def: "The dicarboxylate anion of cromoglycic acid." [] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "cromoglycate" RELATED [ChEBI:] synonym: "C23H14O11" RELATED FORMULA [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3659374 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:59774 is_a: CHEBI:28965 [Term] id: CHEBI:18608 name: 5-methyltetrahydrofolate(2-) def: "A 5-methyltetrahydrofolate that has formula C20H23N7O6." [] synonym: "(6S)-5-methyltetrahydrofolate" RELATED [ChEBI:] synonym: "(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10132446 "Beilstein Registry Number" is_a: CHEBI:20612 relationship: is_conjugate_base_of CHEBI:15641 is_a: CHEBI:28965 [Term] id: CHEBI:58559 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine." [] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-QCUJSUFMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28289 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:58584 name: 20-hydroxy-leukotriene E4(1-) def: "Conjugate base of 20-hydroxy-leukotriene E4." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36NO6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRMBXPQAMDCMG-CMJQBAFXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28700 is_a: CHEBI:35693 [Term] id: CHEBI:57251 name: (3S)-3-hydroxy-L-aspartate(1-) def: "Conjugate base of (3S)-3-hydroxy-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10696 is_a: CHEBI:35693 relationship: is_enantiomer_of CHEBI:60898 [Term] id: CHEBI:58790 name: 3-(1-carboxylatovinyloxy)anthranilate def: "Dicarboxylate anion of 3-(1-carboxyvinyloxy)anthranilic acid." [] synonym: "2-amino-3-[(1-carboxylatoethenyl)oxy]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCPIKCAFSGNKM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49194 is_a: CHEBI:35693 [Term] id: CHEBI:59543 name: coenzyme F420-1(3-) def: "The tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1." [] synonym: "F420-1(3-)" RELATED [ChEBI:] synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVEYWCGUSMKKMF-LADHFWMSSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:58944 is_a: CHEBI:59535 is_a: CHEBI:26554 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:59536 relationship: has_functional_parent CHEBI:43034 relationship: has_role CHEBI:23354 relationship: is_conjugate_acid_of CHEBI:59920 [Term] id: CHEBI:24512 name: heptadienoate is_a: CHEBI:35693 [Term] id: CHEBI:35982 name: hepta-4,6-dienoate is_a: CHEBI:24512 [Term] id: CHEBI:23256 name: cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate is_a: CHEBI:35976 relationship: has_functional_parent CHEBI:35982 is_a: CHEBI:36059 [Term] id: CHEBI:57455 name: (6R)-5,10-methenyltetrahydrofolate def: "A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid." [] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15638 is_a: CHEBI:35693 [Term] id: CHEBI:65049 name: 5,10-methenyltetrahydrofolate polyglutamate macromolecule def: "An ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one." [] synonym: "5,10-methenyltetrahydrofolate polyglutamate" RELATED [ChEBI:] synonym: "C25H27N8O9.(C5H6NO3)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-3/t16-,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DARSOJGVXCLIQG-XWSJACJDSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:53368 relationship: has_functional_parent CHEBI:57455 [Term] id: CHEBI:65050 name: 5,10-methenyltetrahydrofolate polyglutamate polymer def: "An ionic polymer, composed of 5,10-methenyltetrahydrofolate polyglutamate macromolecules." [] synonym: "5,10-methenyltetrahydrofolate polyglutamate" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:65049 [Term] id: CHEBI:57462 name: leukotriene E4(1-) def: "The leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group." [] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "leukotriene E4 anion" RELATED [ChEBI:] synonym: "C23H36NO5S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTZRAYGBFWZKMX-FRFVZSDQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15650 is_a: CHEBI:35693 is_a: CHEBI:62942 [Term] id: CHEBI:57474 name: (R)-S-lactoylglutathionate(1-) def: "Conjugate base of (R)-S-lactoylglutathione." [] synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-lactoylglutathionate anion" RELATED [ChEBI:] synonym: "C13H20N3O8S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:15694 [Term] id: CHEBI:58928 name: N-formimidoyl-L-glutamate(1-) def: "Conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated." [] synonym: "(2S)-2-[(iminiumylmethyl)amino]pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formimidoyl-L-glutamate anion" RELATED [ChEBI:] synonym: "(2S)-2-[(iminiomethyl)amino]pentanedioate" RELATED [ChEBI:] synonym: "N-(iminiumylmethyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "C6H9N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:7274 is_a: CHEBI:33558 is_a: CHEBI:35693 [Term] id: CHEBI:58934 name: 2,2'-iminodipropanoate(1-) def: "Conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated." [] synonym: "2,2'-azaniumyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-iminodipropanoate anion" RELATED [ChEBI:] synonym: "2,2'-iminodipropionate(1-)" RELATED [ChEBI:] synonym: "2,2'-ammoniodipropanoate" RELATED [ChEBI:] synonym: "2-[(1-carboxylatoethyl)azaniumyl]propanoate" RELATED [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC([NH2+]C(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1147287 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:857 is_a: CHEBI:35693 [Term] id: CHEBI:57567 name: N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) alt_id: CHEBI:22262 def: "Tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion" RELATED [ChEBI:] synonym: "N-(1,2-dicarboxylatoethyl)-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N5O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15919 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:59920 name: coenzyme F420-1(4-) def: "The tetraanion of coenzyme F420-1 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." [] synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme F420-1 tetraanion" RELATED [ChEBI:] synonym: "coenzyme F420-1" RELATED [UniProt:] synonym: "C24H25N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXLZCIMPZIERNZ-LADHFWMSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59543 is_a: CHEBI:26554 is_a: CHEBI:35693 [Term] id: CHEBI:57639 name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) def: "Conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3." [] synonym: "4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-ammonio-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=C\\C=O)\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEGJFDTWWXQES-QTWONPPNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16098 [Term] id: CHEBI:57661 name: O-succinyl-L-homoserinate(1-) def: "The conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-4-[(3-carboxylatopropanoyl)oxy]butanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropanoyl)oxy]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-succinyl-L-homoserinate anion" RELATED [ChEBI:] synonym: "C8H12NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16160 [Term] id: CHEBI:57662 name: S-carboxylatomethyl-L-cysteine(1-) def: "The conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-3-[(carboxylatomethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-carboxymethyl-L-cysteine anion" RELATED [ChEBI:] synonym: "S-(carboxylatomethyl)-L-cysteine" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-[(carboxylatomethyl)sulfanyl]propanoate" RELATED [ChEBI:] synonym: "C5H8NO4S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16163 [Term] id: CHEBI:60306 name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate def: "Transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate." [] synonym: "endo-oxabicyclic dicarboxylate" RELATED [ChEBI:] synonym: "8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "endo-oxabicyclic" RELATED [SUBMITTER:] synonym: "C10H10O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZHNRULRHECRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16499927 "PubMed citation" is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:60328 [Term] id: CHEBI:57710 name: 5,12-dihydroxanthommatin(1-) def: "Conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group." [] synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-dihydroxanthommatin anion" RELATED [ChEBI:] synonym: "C20H14N3O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSRZQBTZCCBWOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16274 [Term] id: CHEBI:57736 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) def: "A trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine trianion" RELATED [ChEBI:] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBLSQNZKMJACT-SUZIGWMFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16329 is_a: CHEBI:59737 is_a: CHEBI:35693 [Term] id: CHEBI:57788 name: isonocardicin A(1-) def: "Conjugate base of isonocardicin A where both carboxy groups are deprotonated while the homoserine amino group is protonated; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "isonocardicin A anion" RELATED [ChEBI:] synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-SWEPBHGFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16483 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:57818 name: 5,10-methylenetetrahydromethanopterin(3-) def: "Trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." [] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-methylenetetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "C31H42N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMIGEWJAPFSQI-CAFBYHECSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16568 [Term] id: CHEBI:57976 name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate def: "Trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3." [] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate trianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate(3-)" RELATED [ChEBI:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGSUEIQIFKYDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16989 is_a: CHEBI:35693 [Term] id: CHEBI:58103 name: 5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H42N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCBIBGUJSMHIAI-LHIIQLEZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17321 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:58116 name: 5-methyl-5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "5-methyl-5,6,7,8-tetrahydromethanopterin" RELATED [UniProt:] synonym: "C31H44N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWBKYDXMQNCIAW-ZQPYBXQSSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:17349 [Term] id: CHEBI:58126 name: porphobilinogen(1-) def: "Conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "porphobilinogen anion" RELATED [ChEBI:] synonym: "3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17381 is_a: CHEBI:35693 [Term] id: CHEBI:58158 name: aminomalonate(1-) def: "Conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "2-azaniumylpropanedioate" RELATED [ChEBI:] synonym: "aminomalonate" RELATED [ChEBI:] synonym: "azaniumylpropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "azaniumylmalonate" RELATED [IUPAC:] synonym: "aminomalonate dianion" RELATED [ChEBI:] synonym: "ammoniomalonate" RELATED [IUPAC:] synonym: "C3H4NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JINBYESILADKFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17475 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:58180 name: L-arogenate(1-) def: "Conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-arogenate" RELATED [ChEBI:] synonym: "L-arogenate anion" RELATED [ChEBI:] synonym: "1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-DSQUFTABSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:17530 [Term] id: CHEBI:60894 name: (3S)-3-hydroxy-D-aspartate(1-) def: "A D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." [] synonym: "erythro-beta-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(2R,3S)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [UniProt:] synonym: "erythro-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "D-erythro-3-hydroxyaspartate" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NCGGTJAESA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12835921 "PubMed citation" is_a: CHEBI:60895 relationship: is_conjugate_base_of CHEBI:60893 is_a: CHEBI:35693 relationship: is_enantiomer_of CHEBI:58196 [Term] id: CHEBI:58196 name: (3R)-3-hydroxy-L-aspartate(1-) def: "Conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-L-aspartate anion" RELATED [ChEBI:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17576 is_a: CHEBI:59814 relationship: is_enantiomer_of CHEBI:60894 is_a: CHEBI:35693 [Term] id: CHEBI:60898 name: (3R)-3-hydroxy-D-aspartate(1-) def: "A D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." [] synonym: "(2R,3R)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-beta-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "D-threo-3-hydroxyaspartate" RELATED [ChEBI:] synonym: "threo-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [UniProt:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-JCYAYHJZSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12835921 "PubMed citation" is_a: CHEBI:60895 relationship: is_conjugate_base_of CHEBI:60897 relationship: is_enantiomer_of CHEBI:57251 is_a: CHEBI:35693 [Term] id: CHEBI:61221 name: penicilloate anion def: "A dicarboxylic acid anion arising from deprotonation of at least one of the carboxy groups of a penicilloic acid." [] synonym: "penicilloate anions" RELATED [ChEBI:] is_a: CHEBI:35693 [Term] id: CHEBI:61220 name: benzylpenicilloate(1-) def: "A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group." [] synonym: "benzylpenicilloate" RELATED [ChEBI:] synonym: "benzylpenicilloate anion" RELATED [ChEBI:] synonym: "(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid" RELATED [ChemIDplus:] synonym: "C16H19N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13057-98-2 "CAS Registry Number" is_a: CHEBI:61221 relationship: is_conjugate_base_of CHEBI:61222 [Term] id: CHEBI:62524 name: penicilloate(2-) def: "A penicilloate anion arising from deprotonation of both carboxy groups of a penicilloic acid." [] synonym: "C9H11N2O5SR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:61221 relationship: is_conjugate_base_of CHEBI:7968 [Term] id: CHEBI:63418 name: benzylpenicilloate(2-) def: "The penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3." [] synonym: "(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzylpenicilloate" RELATED [ChEBI:] synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:6975618 "PubMed citation" xref: CiteXplore:2058815 "PubMed citation" xref: CiteXplore:7305936 "PubMed citation" xref: CiteXplore:13930142 "PubMed citation" xref: Reaxys:6075892 "Reaxys Registry Number" is_a: CHEBI:62524 relationship: is_conjugate_base_of CHEBI:61222 [Term] id: CHEBI:18327 name: N-formimidoyl-L-glutamate(2-) alt_id: CHEBI:12502 alt_id: CHEBI:21705 def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid." [] synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C00439 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:7274 relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:21704 name: N-formimino-L-glutamate is_a: CHEBI:18327 is_a: CHEBI:33558 [Term] id: CHEBI:29987 name: glutamate(2-) def: "A dicarboxylic acid anion that has formula C5H7NO4." [] synonym: "glutamic acid dianion" RELATED [JCBN:] synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamate(2-)" EXACT [JCBN:] synonym: "glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327903 "Gmelin Registry Number" xref: Beilstein:4134100 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:14321 is_a: CHEBI:35693 [Term] id: CHEBI:29989 name: D-glutamate(2-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "D-glutamic acid dianion" RELATED [JCBN:] synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate(2-)" EXACT [JCBN:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327904 "Gmelin Registry Number" xref: Beilstein:8143000 "Beilstein Registry Number" is_a: CHEBI:29987 relationship: is_enantiomer_of CHEBI:29988 relationship: is_conjugate_base_of CHEBI:29986 [Term] id: CHEBI:29988 name: L-glutamate(2-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate(2-)" EXACT [JCBN:] synonym: "L-glutamic acid dianion" RELATED [JCBN:] synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:327905 "Gmelin Registry Number" is_a: CHEBI:29987 relationship: is_enantiomer_of CHEBI:29989 relationship: is_conjugate_base_of CHEBI:29985 is_a: CHEBI:59814 [Term] id: CHEBI:17299 name: 4-methylene-L-glutamate(2-) alt_id: CHEBI:12026 alt_id: CHEBI:20444 def: "An alpha-amino-acid anion that has formula C6H7NO4." [] synonym: "(2S)-2-amino-4-methylenepentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:58733 [Term] id: CHEBI:58627 name: gibberellin A12(2-) def: "A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12." [] synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJFQJDAESQJXTG-UFUZVNNQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30088 is_a: CHEBI:59139 is_a: CHEBI:35693 [Term] id: CHEBI:35757 name: monocarboxylic acid anion alt_id: CHEBI:25382 alt_id: CHEBI:13657 alt_id: CHEBI:3407 def: "A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated." [] synonym: "monocarboxylic acid anions" RELATED [ChEBI:] synonym: "monocarboxylates" RELATED [ChEBI:] synonym: "monocarboxylate" RELATED [UniProt:] synonym: "Monocarboxylate" RELATED [KEGG COMPOUND:] synonym: "Carboxylate" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00060 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:25384 is_a: CHEBI:29067 [Term] id: CHEBI:30066 name: thioglycolate(1-) alt_id: CHEBI:15236 alt_id: CHEBI:26966 def: "A monocarboxylic acid anion that has formula C2H3O2S." [] synonym: "mercaptoacetate" RELATED [ChEBI:] synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324390 "Gmelin Registry Number" xref: Beilstein:3903690 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:29805 relationship: is_conjugate_base_of CHEBI:30065 relationship: is_conjugate_acid_of CHEBI:47869 [Term] id: CHEBI:18071 name: (methylthio)acetate alt_id: CHEBI:44116 alt_id: CHEBI:22059 alt_id: CHEBI:12773 def: "A monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid." [] synonym: "(methylthio)acetate(1-)" RELATED [ChEBI:] synonym: "(methylthio)acetate" EXACT [UniProt:] synonym: "S-methylthioglycolate" RELATED [ChEBI:] synonym: "(methylthio)acetate anion" RELATED [ChEBI:] synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methylthioglycollic acid anion" RELATED [ChEBI:] synonym: "[METHYLTHIO]ACETATE" RELATED [PDBeChem:] synonym: "(methylsulfanyl)acetate" RELATED [PDBeChem:] synonym: "C3H5O2S" RELATED FORMULA [ChEBI:] synonym: "CSCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3661093 "Reaxys Registry Number" xref: Gmelin:323968 "Gmelin Registry Number" xref: PDBeChem:MTG "PDBeChem" xref: Beilstein:3661093 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47870 relationship: has_functional_parent CHEBI:30066 [Term] id: CHEBI:30089 name: acetate alt_id: CHEBI:13704 alt_id: CHEBI:40480 alt_id: CHEBI:22165 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid." [] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-COO(-)" RELATED [IUPAC:] synonym: "Azetat" RELATED [ChEBI:] synonym: "Ethanoat" RELATED [ChEBI:] synonym: "MeCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "ethanoate" RELATED [ChEBI:] synonym: "acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETATE ION" RELATED [PDBeChem:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22211106 "PubMed citation" xref: Gmelin:1379 "Gmelin Registry Number" xref: Beilstein:1901470 "Beilstein Registry Number" xref: CiteXplore:22371380 "PubMed citation" xref: Reaxys:1901470 "Reaxys Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: ChemIDplus:71-50-1 "CAS Registry Number" xref: NIST Chemistry WebBook:71-50-1 "CAS Registry Number" xref: MetaCyc:ACET "MetaCyc" xref: Wikipedia:Acetate "Wikipedia" xref: PDBeChem:ACT "PDBeChem" xref: ChEBI:C00033 "KEGG COMPOUND" xref: ChEBI:c0050 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:15366 is_a: CHEBI:35757 relationship: has_role CHEBI:26619 [Term] id: CHEBI:23123 name: chloroacetate def: "A monocarboxylic acid anion that is the conjugate base of chloroacetic acid." [] synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI:] synonym: "chloroacetate(1-)" RELATED [ChEBI:] synonym: "monochloroacetate anion" RELATED [ChEBI:] synonym: "chloroacetate anion" RELATED [ChEBI:] synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "monochloroacetic acid anion" RELATED [ChEBI:] synonym: "chloroacetate" EXACT [UniProt:] synonym: "mono-chloroacetate" RELATED [ChEBI:] synonym: "C2H2ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0007 "UM-BBD compID" xref: Reaxys:1903575 "Reaxys Registry Number" xref: MetaCyc:CHLOROACETIC-ACID "MetaCyc" xref: ChemIDplus:14526-03-5 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:27869 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 [Term] id: CHEBI:28240 name: dichloroacetate alt_id: CHEBI:23694 def: "A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid." [] synonym: "dichloroacetate ion" RELATED [ChemIDplus:] synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloracetate" RELATED [ChemIDplus:] synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus:] synonym: "C2HCl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:200685 "Gmelin Registry Number" xref: Reaxys:3903873 "Reaxys Registry Number" xref: ChemIDplus:13425-80-4 "CAS Registry Number" xref: MetaCyc:CPD-9674 "MetaCyc" xref: ChemIDplus:3903873 "Beilstein Registry Number" xref: ChEBI:c0012 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:36386 [Term] id: CHEBI:27455 name: trichloroacetate alt_id: CHEBI:27094 def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid." [] synonym: "2,2,2-trichloroacetate" RELATED [ChEBI:] synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroacetate anion" RELATED [ChEBI:] synonym: "trichloroacetate(1-)" RELATED [ChemIDplus:] synonym: "trichloroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C2Cl3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:200855 "Gmelin Registry Number" xref: MetaCyc:CPD-9675 "MetaCyc" xref: Beilstein:3588433 "Beilstein Registry Number" xref: Reaxys:3588433 "Reaxys Registry Number" xref: ChemIDplus:14357-05-2 "CAS Registry Number" xref: ChEBI:c0016 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30956 [Term] id: CHEBI:23715 name: difluoroacetate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid." [] synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "F2CHCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C2HF2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3536875 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83193-04-8 "CAS Registry Number" xref: Gmelin:324480 "Gmelin Registry Number" xref: Reaxys:3536875 "Reaxys Registry Number" xref: UM-BBD:c0800 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:23716 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 is_a: CHEBI:37143 [Term] id: CHEBI:18172 name: fluoroacetate alt_id: CHEBI:24063 alt_id: CHEBI:14273 def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of fluoroacetic acid." [] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "FCH2CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C2H2FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:513-62-2 "CAS Registry Number" xref: Reaxys:3536125 "Reaxys Registry Number" xref: Gmelin:323482 "Gmelin Registry Number" xref: ChemIDplus:513-62-2 "CAS Registry Number" xref: Beilstein:3536125 "Beilstein Registry Number" xref: ChEBI:C06108 "KEGG COMPOUND" xref: ChEBI:c0801 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30775 [Term] id: CHEBI:27110 name: trifluoroacetate def: "A monocarboxylic acid anion that has formula C2F3O2." [] synonym: "tfa" RELATED [IUPAC:] synonym: "CF3COO(-)" RELATED [ChEBI:] synonym: "CF3CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "trifluoroacetate" EXACT [ChEBI:] synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14477-72-6 "CAS Registry Number" xref: Gmelin:82342 "Gmelin Registry Number" xref: ChemIDplus:14477-72-6 "CAS Registry Number" xref: UM-BBD:c0799 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:45892 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 [Term] id: CHEBI:60868 name: DOSPA trifluoroacetate def: "A quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion." [] synonym: "2,3-dioleyloxy-N-[2-(sperminecarboxamido)ethyl]-N,N-dimethyl-1-propanaminium trifluoroacetate" RELATED [ChEBI:] synonym: "DOSPA" RELATED [SUBMITTER:] synonym: "N-(2-{[N(2),N(5)-bis(3-aminopropyl)ornithyl]amino}ethyl)-N,N-dimethyl-2,3-bis[(9Z)-octadec-9-en-1-yloxy]propan-1-aminium trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H111F3N6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)(F)F.CCCCCCCC\\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XULFJDKZVHTRLG-JDVCJPALSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8386142 "Reaxys Registry Number" relationship: has_part CHEBI:27110 is_a: CHEBI:35273 is_a: CHEBI:26735 [Term] id: CHEBI:63885 name: ethylammonium trifluoroacetate def: "An organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine." [] synonym: "ethanaminium trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8F3NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HF3O2.C2H7N/c3-2(4,5)1(6)7;1-2-3/h(H,6,7);2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UGRVUSWSAGRCSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:27110 relationship: has_part CHEBI:566789 [Term] id: CHEBI:16237 name: 4-chlorophenylacetate alt_id: CHEBI:20342 alt_id: CHEBI:11975 alt_id: CHEBI:11976 def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid." [] synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDPKJZJVTHSESZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1786 "MetaCyc" xref: Beilstein:3665314 "Beilstein Registry Number" xref: Reaxys:3665314 "Reaxys Registry Number" xref: ChEBI:c0385 "UM-BBD compID" xref: ChEBI:C03077 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30749 [Term] id: CHEBI:28440 name: (2,6-dihydroxyphenyl)acetate alt_id: CHEBI:19400 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." [] synonym: "2,6-Dihydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CROCAQYJJNCZQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:952 is_a: CHEBI:36059 [Term] id: CHEBI:16169 name: homogentisate alt_id: CHEBI:24615 alt_id: CHEBI:14410 alt_id: CHEBI:11452 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group." [] synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3668593 "Reaxys Registry Number" xref: Beilstein:3668593 "Beilstein Registry Number" xref: ChEBI:C00544 "KEGG COMPOUND" xref: ChEBI:c0108 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:44747 is_a: CHEBI:36059 [Term] id: CHEBI:18401 name: phenylacetate alt_id: CHEBI:14779 alt_id: CHEBI:25975 def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." [] synonym: "phenylacetate(1-)" RELATED [ChEBI:] synonym: "phenylacetic acid anion" RELATED [ChEBI:] synonym: "phenylacetate anion" RELATED [ChEBI:] synonym: "2-phenylethanoate" RELATED [ChEBI:] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3539899 "Beilstein Registry Number" xref: Gmelin:327522 "Gmelin Registry Number" xref: Reaxys:3539899 "Reaxys Registry Number" xref: UM-BBD:c0211 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30745 [Term] id: CHEBI:17612 name: (3,4-dihydroxyphenyl)acetate alt_id: CHEBI:11697 alt_id: CHEBI:11696 alt_id: CHEBI:19889 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." [] synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "homoprotocatechuate" RELATED [ChEBI:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0272 "UM-BBD compID" xref: ChEBI:C01161 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:41941 relationship: has_functional_parent CHEBI:18401 is_a: CHEBI:36059 [Term] id: CHEBI:25147 name: mandelate def: "A hydroxy monocarboxylic acid anion that has formula C8H7O3." [] synonym: "alpha-hydroxybenzeneacetate" RELATED [ChEBI:] synonym: "alpha-hydroxybenzeneacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mandelate ion" RELATED [ChemIDplus:] synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4135334 "Beilstein Registry Number" xref: Beilstein:3905858 "Beilstein Registry Number" xref: ChemIDplus:769-61-9 "CAS Registry Number" xref: Gmelin:328159 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:35825 is_a: CHEBI:36059 [Term] id: CHEBI:32382 name: (R)-mandelate alt_id: CHEBI:18688 alt_id: CHEBI:11004 def: "A mandelate that has formula C8H7O3." [] synonym: "(R)-2-Hydroxy-2-phenylacetate" RELATED [KEGG COMPOUND:] synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328161 "Gmelin Registry Number" xref: UM-BBD:611-71-2 "CAS Registry Number" xref: ChEBI:c0153 "UM-BBD compID" xref: ChEBI:C01983 "KEGG COMPOUND" is_a: CHEBI:25147 relationship: is_conjugate_base_of CHEBI:17656 [Term] id: CHEBI:17756 name: (S)-mandelate alt_id: CHEBI:11067 alt_id: CHEBI:18786 alt_id: CHEBI:11034 def: "A mandelate that has formula C8H7O3." [] synonym: "(2S)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328160 "Gmelin Registry Number" xref: UM-BBD:17199-29-0 "CAS Registry Number" xref: ChEBI:C01984 "KEGG COMPOUND" xref: ChEBI:c0154 "UM-BBD compID" is_a: CHEBI:25147 relationship: is_conjugate_base_of CHEBI:32800 [Term] id: CHEBI:27622 name: vanillylmandelate alt_id: CHEBI:1573 alt_id: CHEBI:20105 def: "The conjugate base of vanillylmandelic acid." [] synonym: "vanilmandelate" RELATED [ChEBI:] synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxy-4-hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C9H9O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05584 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25147 is_a: CHEBI:36059 [Term] id: CHEBI:32804 name: 4-hydroxymandelate alt_id: CHEBI:12008 alt_id: CHEBI:20409 def: "A 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid." [] synonym: "hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:25147 is_a: CHEBI:58896 is_a: CHEBI:33853 relationship: is_conjugate_base_of CHEBI:16388 [Term] id: CHEBI:27996 name: (R)-4-hydroxymandelate alt_id: CHEBI:18671 def: "A 4-hydroxymandelate that has formula C8H7O4." [] synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05343 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17210 relationship: is_conjugate_base_of CHEBI:32803 is_a: CHEBI:32804 [Term] id: CHEBI:17210 name: (S)-4-hydroxymandelate alt_id: CHEBI:11032 alt_id: CHEBI:18757 alt_id: CHEBI:11052 def: "A 4-hydroxymandelate that has formula C8H7O4." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-hydroxymandelate" EXACT [UniProt:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03198 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27996 relationship: is_conjugate_base_of CHEBI:32802 is_a: CHEBI:32804 [Term] id: CHEBI:29805 name: glycolate alt_id: CHEBI:14348 alt_id: CHEBI:24388 def: "A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated." [] synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O3" RELATED FORMULA [ChEBI:] synonym: "OCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22093610 "PubMed citation" xref: CiteXplore:22207577 "PubMed citation" xref: Reaxys:3903689 "Reaxys Registry Number" xref: CiteXplore:22446032 "PubMed citation" xref: CiteXplore:22394389 "PubMed citation" xref: Reaxys:666-14-8 "CAS Registry Number" xref: MetaCyc:GLYCOLLATE "MetaCyc" xref: CiteXplore:22327578 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: CiteXplore:22268146 "PubMed citation" xref: ChEBI:C00160 "KEGG COMPOUND" xref: ChEBI:c0008 "UM-BBD compID" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:30089 relationship: has_role CHEBI:26619 relationship: is_conjugate_base_of CHEBI:17497 [Term] id: CHEBI:19763 name: 2-phosphoglycolate relationship: is_conjugate_base_of CHEBI:17150 is_a: CHEBI:29805 [Term] id: CHEBI:19733 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate def: "A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid." [] synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" RELATED [UM-BBD:] synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13O3" RELATED FORMULA [UM-BBD:] synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0410 "UM-BBD compID" xref: MetaCyc:CPD-866 "MetaCyc" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:28045 is_a: CHEBI:35974 is_a: CHEBI:3992 [Term] id: CHEBI:64815 name: [(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate def: "A 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-2-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate" RELATED [UniProt:] synonym: "C10H13O3" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:6848481 "PubMed citation" is_a: CHEBI:19733 relationship: is_conjugate_base_of CHEBI:64817 [Term] id: CHEBI:20479 name: (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate def: "A butenolide that has formula C6H4O7S." [] synonym: "4-sulfolactone" RELATED [UM-BBD:] synonym: "(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethyl-4-sulfobut-2-en-4-olide" RELATED [UM-BBD:] synonym: "C6H4O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEOYKXHMIPYQX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0553 "UM-BBD compID" is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:50523 [Term] id: CHEBI:48999 name: 4-hydroxyphenylacetate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid." [] synonym: "4-hydroxybenzeneacetate" RELATED [ChEBI:] synonym: "4-hydroxyphenylacetate" EXACT [UniProt:] synonym: "(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "2-(4-hydroxyphenyl)ethanoate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:4-HYDROXYPHENYLACETATE "MetaCyc" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:18101 is_a: CHEBI:35757 [Term] id: CHEBI:63879 name: ethylammonium acetate def: "An organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine." [] synonym: "ethanaminium ethanoate" RELATED [ChEBI:] synonym: "ethanaminium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylammonium ethanoate" RELATED [ChEBI:] synonym: "ethylamine acetic acid salt" RELATED [ChEBI:] synonym: "C4H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N.C2H4O2/c1-2-3;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=QRMKTNANRJCRCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:566789 relationship: has_part CHEBI:30089 [Term] id: CHEBI:35902 name: oxo monocarboxylic acid anion alt_id: CHEBI:35901 alt_id: CHEBI:35178 synonym: "oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35903 is_a: CHEBI:35757 [Term] id: CHEBI:35973 name: 3-oxo monocarboxylic acid anion def: "An oxo monocarboxylic acid anion having the oxo group located at the 3-position (R = H or organyl group)." [] synonym: "3-oxo monocarboxylic acid anions" RELATED [ChEBI:] synonym: "a 3-oxo acid" RELATED [UniProt:] synonym: "C3O3R3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([*])([*])C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:19680 name: 2-methylacetoacetate def: "A 3-oxo monocarboxylic acid anion that has formula C5H7O3." [] synonym: "2-methyl-3-oxobutyrate" RELATED [ChEBI:] synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCXJINGJZAOJHR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5246120 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:37079 [Term] id: CHEBI:16944 name: L-2-amino-3-oxobutanoate alt_id: CHEBI:21195 alt_id: CHEBI:6156 alt_id: CHEBI:13048 def: "A 3-oxo monocarboxylic acid anion that has formula C4H6NO3." [] synonym: "(2S)-2-amino-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:40673 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35973 is_a: CHEBI:59814 [Term] id: CHEBI:17982 name: 6-acetamido-3-oxohexanoate alt_id: CHEBI:12203 alt_id: CHEBI:20154 alt_id: CHEBI:20692 def: "A 3-oxo monocarboxylic acid anion that has formula C8H12NO4." [] synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GICCYAKQXAHHKY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03682 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:2165 [Term] id: CHEBI:33190 name: 3-oxopropanoate alt_id: CHEBI:14564 alt_id: CHEBI:20180 alt_id: CHEBI:11877 def: "A 3-oxo monocarboxylic acid anion that has formula C3H3O3." [] synonym: "formylacetate" RELATED [ChEBI:] synonym: "3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "malonic semialdehyde" RELATED [UM-BBD:] synonym: "C3H3O3" RELATED FORMULA [UM-BBD:] synonym: "[H]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1997238 "Gmelin Registry Number" xref: ChEBI:c0287 "UM-BBD compID" xref: ChEBI:C00222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:17960 [Term] id: CHEBI:29743 name: 3-oxododecanoate alt_id: CHEBI:20167 alt_id: CHEBI:11873 def: "A 3-oxo monocarboxylic acid anion that has formula C12H21O3." [] synonym: "3-oxododecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxododecanoate" EXACT [UniProt:] synonym: "3-Oxododecanoate" EXACT [KEGG COMPOUND:] synonym: "C12H21O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C02367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18262 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:18037 [Term] id: CHEBI:49256 name: (S)-2-acetyl-2-hydroxybutanoate def: "A 3-oxo monocarboxylic acid anion that has formula C6H9O4." [] synonym: "(S)-2-Aceto-2-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-acetyl-2-hydroxybutyrate" RELATED [ChEBI:] synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxy-2-ethyl-3-oxobutanoate" RELATED [UniProt:] synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](O)(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" xref: Beilstein:3604112 "Beilstein Registry Number" is_a: CHEBI:35973 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:27681 [Term] id: CHEBI:58034 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-) def: "Conjugate base of flavonol 3-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16O11R5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17155 is_a: CHEBI:35973 [Term] id: CHEBI:58577 name: biochanin A 7-O-beta-D-glucoside 6''-O-malonate def: "Conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23O13" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRCBYTZZZFFKEN-RBZNUJCTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28556 is_a: CHEBI:35973 [Term] id: CHEBI:58671 name: L-3-oxoalaninate def: "An L-amino acid anion, being the conjugate base of L-3-oxoalanine." [] synonym: "(2S)-2-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-formylglycinate" RELATED [ChEBI:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37012 is_a: CHEBI:35973 is_a: CHEBI:59814 [Term] id: CHEBI:58775 name: 3-oxo-3-ureidopropanoate def: "Conjugate base of 3-oxo-3-ureidopropanoic acid." [] synonym: "3-(carbamoylamino)-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCUUMUFWVSUBOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:49049 [Term] id: CHEBI:57414 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate def: "Conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid." [] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYPXGAVDTZXOLE-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15567 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:57700 name: 2-methyl-3-oxopropanoate def: "The conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3." [] synonym: "2-methyl-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16256 is_a: CHEBI:35973 [Term] id: CHEBI:62413 name: (S)-methylmalonate semialdehyde def: "2-Methyl-3-oxopropanoate with S configuration at the chiral centre." [] synonym: "(S)-ch3-malonate-semialdehyde (1-)" RELATED [SUBMITTER:] synonym: "(S)-Me-malonate-semialdehyde(1-)" RELATED [ChEBI:] synonym: "(S)-2-methyl-3-oxopropanoate (1-)" RELATED [SUBMITTER:] synonym: "(S)-methylmalonate semialdehyde" EXACT [UniProt:] synonym: "(2S)-2-methyl-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CH3-MALONATE-S-ALD "MetaCyc" relationship: is_conjugate_base_of CHEBI:27821 is_a: CHEBI:57700 [Term] id: CHEBI:57958 name: 3-dehydro-L-threonate def: "The conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3." [] synonym: "3-dehydro-L-threonate anion" RELATED [ChEBI:] synonym: "3-dehydro-L-threonate(1-)" RELATED [ChEBI:] synonym: "(2R)-2,4-dihydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O5" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCSGVVIUUUPOOJ-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16943 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:57978 name: 2-hydroxy-3-oxopropanoate def: "The conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxopropanoate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-3-oxopropanoate anion" RELATED [ChEBI:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16992 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:13705 name: acetoacetate def: "A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group." [] synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus:] synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus:] synonym: "acetoacetate" EXACT [UniProt:] synonym: "Acetoacetate" EXACT [KEGG COMPOUND:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-KETOBUTYRATE "MetaCyc" xref: ChemIDplus:141-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: UM-BBD:c0069 "UM-BBD compID" xref: Reaxys:4128534 "Reaxys Registry Number" xref: Beilstein:4128534 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:15344 is_a: CHEBI:35973 [Term] id: CHEBI:35974 name: 4-oxo monocarboxylic acid anion synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:15777 name: 4-oxocyclohexanecarboxylate alt_id: CHEBI:20464 alt_id: CHEBI:12039 def: "A 4-oxo monocarboxylic acid anion that has formula C7H9O3." [] synonym: "4-Oxocyclohexanecarboxylate" EXACT [KEGG COMPOUND:] synonym: "4-ketocyclohexanecarboxylate" RELATED [ChEBI:] synonym: "4-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03767 "KEGG COMPOUND" is_a: CHEBI:35974 relationship: has_functional_parent CHEBI:27804 [Term] id: CHEBI:57583 name: 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate def: "Conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid." [] synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEPLNUEGNSUTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15953 is_a: CHEBI:35974 [Term] id: CHEBI:57706 name: 4-oxobutanoate def: "The conjugate base of 4-oxobutanoic acid; major species at pH 7.3." [] synonym: "succinate semialdehyde" RELATED [ChEBI:] synonym: "4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35974 relationship: is_conjugate_base_of CHEBI:16265 [Term] id: CHEBI:57777 name: 1,4,5,6-tetrahydro-6-oxonicotinate def: "The conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3." [] synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6-tetrahydro-6-oxonicotinate anion" RELATED [ChEBI:] synonym: "C6H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDKCWSUZEUBWLP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16453 is_a: CHEBI:35974 [Term] id: CHEBI:57849 name: (R)-4-dehydropantoate def: "Conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3." [] synonym: "(R)-4-dehydropantoate anion" RELATED [ChEBI:] synonym: "(R)-4-dehydropantoate(1-)" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMPYIKTQSOMHA-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16654 is_a: CHEBI:36059 is_a: CHEBI:35974 [Term] id: CHEBI:58135 name: 2-(hydroxymethyl)-4-oxobutanoate def: "The conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3." [] synonym: "2-(hydroxymethyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "OCC(CC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXWGGGNYORFOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17413 is_a: CHEBI:36059 is_a: CHEBI:35974 [Term] id: CHEBI:61150 name: 2,3-dihydro-3-oxoanthranilate def: "A 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid." [] synonym: "6-amino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "NC1C(=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNGLBZLLWEIQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35974 is_a: CHEBI:35902 relationship: is_tautomer_of CHEBI:36559 relationship: is_conjugate_base_of CHEBI:61149 [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anion synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:20051 name: 3-hydroxy-5-oxohexanoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group." [] synonym: "3-hydroxy-5-ketohexanoate" RELATED [ChEBI:] synonym: "3-hydroxy-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APWDZEIBFNZVND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35975 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:37032 [Term] id: CHEBI:12154 name: 5-oxohexanoate def: "An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group." [] synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-ketocaproate" RELATED [ChEBI:] synonym: "4-acetylbutyrate" RELATED [ChEBI:] synonym: "delta-oxocaproate" RELATED [ChEBI:] synonym: "5-ketohexanoate" RELATED [ChEBI:] synonym: "5-ketocaproate" RELATED [ChEBI:] synonym: "gamma-acetylbutyrate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15888 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35975 is_a: CHEBI:59558 is_a: CHEBI:59836 [Term] id: CHEBI:16120 name: 5-oxopentanoate alt_id: CHEBI:12156 alt_id: CHEBI:24328 alt_id: CHEBI:20623 alt_id: CHEBI:14323 def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group." [] synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35975 relationship: is_conjugate_base_of CHEBI:39153 is_a: CHEBI:58951 is_a: CHEBI:26643 is_a: CHEBI:25798 [Term] id: CHEBI:58431 name: jasmonate def: "Conjugate base of jasmonic acid." [] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18292 is_a: CHEBI:35975 [Term] id: CHEBI:58863 name: futalosinate def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine." [] synonym: "futalosine" RELATED [UniProt:] synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N4O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEDWXCWBMDQNCV-SCFUHWHPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51310 is_a: CHEBI:35975 [Term] id: CHEBI:64270 name: cyclic dehypoxanthinylfutalosinate(1-) def: "A benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "cyclic dehypoxanthinylfutalosinate" RELATED [UniProt:] synonym: "cyclic dehypoxanthinylfutalosinate" RELATED [ChEBI:] synonym: "(2R,3S,4R)-3,4,5-trihydroxy-4'-oxo-3',4,4',5-tetrahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-6'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAUPPZJHTWBQAS-ZZWXXDIBSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-11419 "MetaCyc" is_a: CHEBI:22718 relationship: is_conjugate_base_of CHEBI:64252 relationship: has_functional_parent CHEBI:58863 [Term] id: CHEBI:58864 name: dehypoxanthine futalosinate def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine." [] synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPBBHHZDYSYMS-ZXRVKKJVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51312 is_a: CHEBI:35975 [Term] id: CHEBI:57587 name: stipitatate(2-) def: "Dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups." [] synonym: "stipitatate dianion" RELATED [ChEBI:] synonym: "3-hydroxy-6-oxido-5-oxocyclohepta-1,3,6-triene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc([O-])c(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ANEBWDNUQVPSJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15957 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:57626 name: limonin 17-beta-D-glucoside(1-) def: "The conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group." [] synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "limonin 17-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "C32H41O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYIKIBQJAJRKQM-WNCNYDOCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16063 is_a: CHEBI:35975 is_a: CHEBI:23931 is_a: CHEBI:22798 [Term] id: CHEBI:57949 name: 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-) def: "Trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate trianion" RELATED [ChEBI:] synonym: "2-deoxy-6-O-phosphonato-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "(3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate" RELATED [IUPAC:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLUPOJQIFXQXIT-CVYQJGLWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16925 is_a: CHEBI:58945 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:58219 name: mevaldate def: "A hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3." [] synonym: "3-hydroxy-3-methyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mevaldate anion" RELATED [ChEBI:] synonym: "mevaldate(1-)" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWCYSIIDJAVQSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17646 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:58284 name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate def: "The 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid." [] synonym: "C12H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDRDHXDYMGUCKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17820 is_a: CHEBI:35975 relationship: is_tautomer_of CHEBI:64675 [Term] id: CHEBI:64286 name: aminodeoxyfutalosinate def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "aminodeoxyfutalosinate anion" RELATED [ChEBI:] synonym: "3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "aminodeoxyfutalosinate(1-)" RELATED [ChEBI:] synonym: "6-amino-6-deoxyfutalosine" RELATED [UniProt:] synonym: "C19H18N5O6" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSTYUEOJPRFLHR-SCFUHWHPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35975 relationship: is_conjugate_base_of CHEBI:64260 [Term] id: CHEBI:35976 name: 6-oxo monocarboxylic acid anion synonym: "6-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:18322 name: 6-oxohexanoate alt_id: CHEBI:12226 alt_id: CHEBI:22265 alt_id: CHEBI:20749 def: "A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "adipate semialdehyde" RELATED [UM-BBD:] synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C06102 "KEGG COMPOUND" xref: ChEBI:c0112 "UM-BBD compID" xref: ChEBI:c0112 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:2490 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35976 is_a: CHEBI:59203 is_a: CHEBI:22266 [Term] id: CHEBI:18540 name: (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate def: "A 6-oxo monocarboxylic acid anion that has formula C8H7O4." [] synonym: "(2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate" EXACT [UM-BBD:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)C=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3-,7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIODCHLKBGSCT-QVXLNCAUSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0226 "UM-BBD compID" relationship: has_functional_parent CHEBI:36060 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:20745 name: (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate def: "A 6-oxo monocarboxylic acid anion that has formula C14H7Cl4O4." [] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" RELATED [UM-BBD:] synonym: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H7Cl4O4" RELATED FORMULA [ChEBI:] synonym: "O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=UTGDEXKGRFRGPM-ZGCJARKRSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0415 "UM-BBD compID" relationship: has_functional_parent CHEBI:36060 is_a: CHEBI:35976 is_a: CHEBI:36059 is_a: CHEBI:36683 [Term] id: CHEBI:29000 name: (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate alt_id: CHEBI:2225 alt_id: CHEBI:20744 def: "A 6-oxo monocarboxylic acid anion that has formula C14H8Cl5O4." [] synonym: "(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate" RELATED [KEGG COMPOUND:] synonym: "C14H8Cl5O4" RELATED FORMULA [ChEBI:] synonym: "C14H9Cl5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\C(C([O-])=O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=HXBWHTRCTIAYBX-ZCRLHDOISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06651 "KEGG COMPOUND" xref: ChEBI:c0421 "UM-BBD compID" relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 is_a: CHEBI:36683 [Term] id: CHEBI:28977 name: 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:1120 alt_id: CHEBI:19601 relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:28961 name: 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:19620 alt_id: CHEBI:1138 relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:19622 name: 2-hydroxy-6-oxoocta-2,4-dienoate relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:19327 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O6." [] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CULGWEQEASHZHP-NINQLNBYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" xref: ChEBI:c0428 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28990 is_a: CHEBI:35976 relationship: has_functional_parent CHEBI:36550 [Term] id: CHEBI:36538 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate alt_id: CHEBI:19617 def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O5." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=MWGXDZHCLRMDFE-TZFLZTJBSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" xref: ChEBI:c0041 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1135 relationship: has_functional_parent CHEBI:36550 is_a: CHEBI:35976 [Term] id: CHEBI:58434 name: cis,trans-4-hydroxymuconic semialdehyde(1-) def: "Conjugate base of cis,trans-4-hydroxymuconic semialdehyde." [] synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(\\C=C/C([O-])=O)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOJKLHNRGFVOS-REDYYMJGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18301 is_a: CHEBI:35976 [Term] id: CHEBI:58607 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid." [] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-JMERFSKESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35976 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:29086 [Term] id: CHEBI:63690 name: (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate def: "A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate that has 1E,2Z geometry." [] synonym: "(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoate" RELATED [IUPAC:] synonym: "(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT [UniProt:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)C(\\C)=C\\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-UNXDAHLPSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16151114 "PubMed citation" is_a: CHEBI:58607 relationship: is_conjugate_base_of CHEBI:63742 [Term] id: CHEBI:58736 name: (S)-5-oxo-2,5-dihydro-2-furylacetate def: "Conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid." [] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48068 is_a: CHEBI:35976 [Term] id: CHEBI:57729 name: 3alpha-hydroxyglycyrrhetinate def: "The conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3." [] synonym: "3alpha-hydroxyglycyrrhetinate anion" RELATED [ChEBI:] synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-GBWCSKBLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16317 is_a: CHEBI:35976 [Term] id: CHEBI:57760 name: 3-oxoglycyrrhetinate def: "The conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3." [] synonym: "3,11-dioxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H43O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16404 is_a: CHEBI:35976 [Term] id: CHEBI:58068 name: 2-hydroxy-6-oxohexa-2,4-dienoate def: "The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3." [] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate anion" RELATED [ChEBI:] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [ChEBI:] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate(1-)" RELATED [ChEBI:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C=C(/O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=KGLCZTRXNNGESL-WFTYEQLWSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:19774414 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17236 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:60885 name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate def: "A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid." [] synonym: "(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" RELATED [ChEBI:] synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [UniProt:] synonym: "C12H10NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFPIGEHQFVBSJA-ACIWFXKJSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12651123 "PubMed citation" xref: SUBMITTER:CPD-12502 "MetaCyc" is_a: CHEBI:35976 relationship: is_conjugate_base_of CHEBI:61027 is_a: CHEBI:36059 [Term] id: CHEBI:64234 name: 3-isopropenyl-6-oxoheptanoate def: "A 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3." [] synonym: "6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-Isopropenyl-6-oxoheptanoates "MetaCyc" xref: SUBMITTER:10769172 "PubMed citation" xref: Reaxys:1779428 "Reaxys Registry Number" is_a: CHEBI:35976 relationship: has_functional_parent CHEBI:32362 relationship: is_conjugate_base_of CHEBI:64264 [Term] id: CHEBI:29001 name: (3R)-3-isopropenyl-6-oxoheptanoate alt_id: CHEBI:202 alt_id: CHEBI:18560 def: "An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration." [] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3R)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "C10H15O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-SECBINFHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11405 "KEGG COMPOUND" xref: ChEBI:c0676 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:37287 relationship: is_enantiomer_of CHEBI:211 is_a: CHEBI:64234 [Term] id: CHEBI:211 name: (3S)-3-isopropenyl-6-oxoheptanoate def: "An optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration." [] synonym: "(3S)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11419 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:37291 relationship: is_enantiomer_of CHEBI:29001 is_a: CHEBI:64234 [Term] id: CHEBI:35979 name: dioxo monocarboxylic acid anion is_a: CHEBI:35902 [Term] id: CHEBI:29071 name: 3-deoxy-D-glycero-hexo-2,5-diulosonate alt_id: CHEBI:10901 alt_id: CHEBI:11790 alt_id: CHEBI:20004 def: "A dioxo monocarboxylic acid anion that has formula C6H7O6." [] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGYNIRCYXIAON-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35979 relationship: is_conjugate_base_of CHEBI:15623 [Term] id: CHEBI:57278 name: 3-acylpyruvate def: "The conjugate base of a 3-acylpyruvic acid." [] synonym: "3-acylpyruvates" RELATED [ChEBI:] synonym: "C4H2O4R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:1447 is_a: CHEBI:35979 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:57442 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate def: "A hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3." [] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-diketohexanoate" RELATED [ChEBI:] synonym: "4-deoxy-L-erythro-hex-5-ulosuronate" RELATED [ChEBI:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15624 is_a: CHEBI:36059 is_a: CHEBI:35979 [Term] id: CHEBI:58868 name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate def: "Conjugate base of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid." [] synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJFMONKIKZMPK-INEUFUBQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51822 is_a: CHEBI:35979 [Term] id: CHEBI:57814 name: triacetate(1-) def: "The conjugate base of triacetic acid; major species at pH 7.3." [] synonym: "3,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "triacetate" RELATED [ChEBI:] synonym: "triacetate anion" RELATED [ChEBI:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILJSQTXMGCGYMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16558 is_a: CHEBI:35979 [Term] id: CHEBI:58055 name: 4,5-dioxopentanoate def: "The conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3." [] synonym: "4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17204 is_a: CHEBI:35979 [Term] id: CHEBI:58136 name: 2,5-dioxopentanoate def: "The conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3." [] synonym: "2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHKNBDIQDAXGBL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17415 is_a: CHEBI:35979 [Term] id: CHEBI:58147 name: 4-(2-aminophenyl)-2,4-dioxobutanoate def: "The conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3." [] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate anion" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17442 is_a: CHEBI:35979 [Term] id: CHEBI:63692 name: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate def: "A dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate" EXACT [UniProt:] synonym: "3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate" RELATED [ChEBI:] synonym: "9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1-)" RELATED [SUBMITTER:] synonym: "3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCFNLPWOFTZPJ-RVBZMBCESA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16151114 "PubMed citation" is_a: CHEBI:35979 relationship: is_conjugate_base_of CHEBI:63741 [Term] id: CHEBI:64675 name: 2,6-dioxo-6-phenylhexa-3-enoate(1-) def: "A dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "2,6-dioxo-6-phenylhexa-3-enoate" RELATED [UniProt:] synonym: "2,6-dioxo-6-phenylhexa-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPGAZPBFRAAJBD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-613 "MetaCyc" is_a: CHEBI:35979 relationship: is_tautomer_of CHEBI:58284 relationship: is_conjugate_acid_of CHEBI:64687 [Term] id: CHEBI:35980 name: trioxo monocarboxylic acid anion synonym: "trioxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:19338 name: 2,4,6-trioxoheptanoate def: "A trioxo monocarboxylic acid anion that has formula C7H7O5." [] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAKFRAZWNDUNDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0157 "UM-BBD compID" is_a: CHEBI:35980 relationship: has_functional_parent CHEBI:32362 relationship: is_conjugate_base_of CHEBI:36554 [Term] id: CHEBI:35984 name: 7-oxo monocarboxylic acid anion synonym: "7-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:12266 name: 8-amino-7-oxononanoate def: "A 7-oxo monocarboxylic acid anion that has formula C9H16NO3." [] synonym: "8-Amino-7-oxononanoate" EXACT [KEGG COMPOUND:] synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO3" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15830 relationship: has_functional_parent CHEBI:32361 is_a: CHEBI:35984 [Term] id: CHEBI:22731 name: 3-oxo-3-phenylpropionate def: "An oxo monocarboxylic acid anion that has formula C9H7O3." [] synonym: "3-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:102239 "Gmelin Registry Number" xref: UM-BBD:c0267 "UM-BBD compID" xref: UM-BBD:29285-17-4 "CAS Registry Number" xref: Beilstein:4988854 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28759 is_a: CHEBI:35902 [Term] id: CHEBI:25798 name: oxopentanoates def: "The conjugate base of any oxopentanoic acid." [] synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35902 is_a: CHEBI:59836 [Term] id: CHEBI:28644 name: 2-oxopentanoate alt_id: CHEBI:1257 alt_id: CHEBI:19753 def: "An oxopentanoate that has formula C5H7O3." [] synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketovalerate" RELATED [ChEBI:] synonym: "2-oxovalerate" RELATED [ChEBI:] synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533175 "Gmelin Registry Number" xref: Beilstein:3903935 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:33033 is_a: CHEBI:25798 [Term] id: CHEBI:20177 name: 3-oxopentanoate def: "An oxopentanoate that has formula C5H7O3." [] synonym: "3-oxovalerate" RELATED [ChEBI:] synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHSUFDYFOHSYHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3933943 "Beilstein Registry Number" is_a: CHEBI:25798 relationship: is_conjugate_base_of CHEBI:27401 [Term] id: CHEBI:39150 name: 4-oxopentanoate def: "An oxopentanoate carrying one oxo group at the 4-position." [] synonym: "4-oxovalerate" RELATED [ChEBI:] synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "laevulinate" RELATED [ChEBI:] synonym: "beta-acetylpropionate" RELATED [ChEBI:] synonym: "levulinate" RELATED [ChEBI:] synonym: "3-acetylpropionate" RELATED [ChEBI:] synonym: "4-ketovalerate" RELATED [ChEBI:] synonym: "levulate" RELATED [ChEBI:] synonym: "gamma-ketovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325844 "Gmelin Registry Number" xref: Beilstein:3537533 "Beilstein Registry Number" is_a: CHEBI:25798 relationship: is_conjugate_base_of CHEBI:45630 [Term] id: CHEBI:12109 name: 5-aminolevulinate def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3937762 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17549 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:39150 [Term] id: CHEBI:57411 name: (15Z)-12-oxophyto-10,15-dienoate def: "Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid." [] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-JMTMCXQRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:15560 [Term] id: CHEBI:59427 name: (9R,13R)-12-oxophytodienoate def: "Conjugate base of (9R,13R)-12-oxophytodienoic acid." [] synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:34005 [Term] id: CHEBI:58133 name: 3-(imidazol-5-yl)pyruvate def: "The conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3." [] synonym: "3-(imidazol-5-yl)pyruvate(1-)" RELATED [ChEBI:] synonym: "3-(imidazol-5-yl)pyruvate anion" RELATED [ChEBI:] synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1cnc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17406 is_a: CHEBI:35902 [Term] id: CHEBI:58222 name: 4-hydroxy-2-oxopentanoate def: "A 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3." [] synonym: "4-hydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKQINMYQUXOCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17655 is_a: CHEBI:36059 is_a: CHEBI:35902 [Term] id: CHEBI:35179 name: 2-oxo monocarboxylic acid anion def: "An oxo monocarboxylic acid anion having the oxo grouip at the 2-position." [] synonym: "2-oxo monocarboxylate" RELATED [ChEBI:] synonym: "a 2-oxo acid" RELATED [UniProt:] synonym: "2-oxo monocarboxylic acid anions" RELATED [ChEBI:] synonym: "C2O3R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:35910 [Term] id: CHEBI:11812 name: 3-hydroxy-3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O4." [] synonym: "2-Oxo-3-hydroxyisovalerate" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOPJXBPONYBLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17667 is_a: CHEBI:36059 [Term] id: CHEBI:11851 name: 3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group." [] synonym: "2-Oxoisopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:2-KETO-ISOVALERATE "MetaCyc" xref: Reaxys:3661467 "Reaxys Registry Number" xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16530 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:59836 is_a: CHEBI:58955 [Term] id: CHEBI:15361 name: pyruvate alt_id: CHEBI:14987 alt_id: CHEBI:26462 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group." [] synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-oxopropanoate" RELATED [ChEBI:] synonym: "C3H3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTONWCANYUPML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3587721 "Reaxys Registry Number" xref: CiteXplore:21823181 "PubMed citation" xref: CiteXplore:22215378 "PubMed citation" xref: CiteXplore:22311625 "PubMed citation" xref: CiteXplore:22006570 "PubMed citation" xref: CiteXplore:22458763 "PubMed citation" xref: CiteXplore:21603897 "PubMed citation" xref: ChemIDplus:57-60-3 "CAS Registry Number" xref: Gmelin:2502 "Gmelin Registry Number" xref: Beilstein:3587721 "Beilstein Registry Number" xref: CiteXplore:22451307 "PubMed citation" xref: CiteXplore:21854850 "PubMed citation" xref: CiteXplore:22016370 "PubMed citation" xref: ChEBI:c0159 "UM-BBD compID" xref: ChEBI:C00022 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32816 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35179 [Term] id: CHEBI:17180 name: 3-hydroxypyruvate alt_id: CHEBI:11837 alt_id: CHEBI:14425 alt_id: CHEBI:20082 def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid." [] synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:OH-PYR "MetaCyc" xref: Beilstein:3904014 "Beilstein Registry Number" xref: Reaxys:3904014 "Reaxys Registry Number" xref: ChEBI:C00168 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:30841 [Term] id: CHEBI:18110 name: 3-phosphonatooxypyruvate(3-) alt_id: CHEBI:11884 alt_id: CHEBI:20191 alt_id: CHEBI:11883 def: "A carboxyalkyl phosphate oxoanion resuting from deprotonation f the carboxy and phosphate groups of 3-phosphooxypyruvic acid." [] synonym: "2-oxo-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2O7P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C03232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:61693 [Term] id: CHEBI:17271 name: 3-phosphonatopyruvate(3-) alt_id: CHEBI:59461 alt_id: CHEBI:11885 alt_id: CHEBI:20193 alt_id: CHEBI:58634 def: "A triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid." [] synonym: "2-oxo-3-phosphonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonatopyruvate" RELATED [ChEBI:] synonym: "3-phosphonopyruvate" RELATED [UniProt:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6201899 "Beilstein Registry Number" xref: Reaxys:6201899 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:15361 relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:30935 is_a: CHEBI:35757 [Term] id: CHEBI:17468 name: (4-bromophenylsulfanyl)pyruvate alt_id: CHEBI:12735 alt_id: CHEBI:22016 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group." [] synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-Bromophenyl)-mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "S-(4-bromophenyl)sulfanylpyruvate" RELATED [ChEBI:] synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJDFZNIKGFGPCR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:8934 relationship: has_functional_parent CHEBI:3179 is_a: CHEBI:35179 [Term] id: CHEBI:29055 name: 3,4-dihydroxyphenylpyruvate alt_id: CHEBI:19890 alt_id: CHEBI:11698 def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid." [] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQFFJFGLSKYIR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:19891 [Term] id: CHEBI:18005 name: keto-phenylpyruvate alt_id: CHEBI:14784 alt_id: CHEBI:26007 alt_id: CHEBI:12821 def: "A 2-oxo monocarboxylic acid anion that has formula C9H7O3." [] synonym: "3-(4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:847922 "Gmelin Registry Number" xref: Beilstein:3944391 "Beilstein Registry Number" xref: ChEBI:C00166 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:30851 is_a: CHEBI:35179 [Term] id: CHEBI:36242 name: 3-(4-hydroxyphenyl)pyruvate alt_id: CHEBI:11725 alt_id: CHEBI:20425 alt_id: CHEBI:12016 alt_id: CHEBI:594665 alt_id: CHEBI:11727 def: "A 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid." [] synonym: "p-hydroxyphenylpyruvate" RELATED [ChEBI:] synonym: "HPP" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:] synonym: "3-(p-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "4-Hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:14593448 "PubMed citation" xref: CiteXplore:11948155 "PubMed citation" xref: Reaxys:3950858 "Reaxys Registry Number" xref: ChEBI:c0235 "UM-BBD compID" xref: ChEBI:C01179 "KEGG COMPOUND" xref: Beilstein:3950858 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:15999 is_a: CHEBI:35179 [Term] id: CHEBI:55522 name: 3-fluoropyruvate def: "The anion of 3-fluoropyruvic acid." [] synonym: "C3H2FO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXABZTLXNODUTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4858545 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:55521 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:55520 name: 3-(5-benzyloxyindol-3-yl)pyruvate def: "The anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid." [] synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEYDEWBSPTABU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:55519 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:64790 name: tetrahydro-4-hydroxyphenylpyruvate def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-(4-hydroxycyclohex-2-enyl)-2-oxopropanoate" RELATED [SUBMITTER:] synonym: "H4HPP" RELATED [SUBMITTER:] synonym: "1,2,3,4-tetrahydro-4-hydroxyphenylpyruvate" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "OC1CCC(CC(=O)C([O-])=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABMPOYCAXJZJJB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-6 "MetaCyc" is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:64808 [Term] id: CHEBI:64788 name: 3,4-dihydro-4-hydroxyphenylpyruvate def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-(4-hydroxycyclohexa-1,5-dienyl)-2-oxopropanoate" RELATED [SUBMITTER:] synonym: "H2HPP" RELATED [SUBMITTER:] synonym: "dihydro-4-hydroxyphenylpyruvate" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "OC1CC=C(CC(=O)C([O-])=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDHFXEPVMQZSFA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-4 "MetaCyc" is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:64939 [Term] id: CHEBI:64789 name: 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-(4-hydroxycyclohex-2-enylidene)-2-oxopropanoate" RELATED [SUBMITTER:] synonym: "3-(4-hydroxycyclohex-2-enylidene)pyruvate(1-)" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPMDLNLJFJLITQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-5 "MetaCyc" is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:64942 [Term] id: CHEBI:18814 name: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate def: "An arenesulfonate oxoanion that has formula C10H6O7S." [] synonym: "(3Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate" RELATED [UM-BBD:] synonym: "C10H6O7S" RELATED FORMULA [UM-BBD:] synonym: "Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRICKMGOUHGYSD-IWQZZHSRSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:c0323 "UM-BBD compID" relationship: has_functional_parent CHEBI:35900 is_a: CHEBI:35179 is_a: CHEBI:22713 [Term] id: CHEBI:16763 name: 2-oxobutanoate alt_id: CHEBI:11636 alt_id: CHEBI:19741 def: "A 2-oxo monocarboxylic acid anion that has formula C4H5O3." [] synonym: "alpha-oxobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT [UniProt:] synonym: "2-ketobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketobutyrate" RELATED [UM-BBD:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3601760 "Beilstein Registry Number" xref: Gmelin:899148 "Gmelin Registry Number" xref: ChEBI:c0360 "UM-BBD compID" xref: ChEBI:C00109 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:30831 [Term] id: CHEBI:16723 name: 4-methylthio-2-oxobutanoate alt_id: CHEBI:20451 alt_id: CHEBI:63388 alt_id: CHEBI:12029 def: "The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase." [] synonym: "2-oxo-4-methylthiobutanoate" RELATED [ChEBI:] synonym: "4-methylthio-2-oxobutanoate" EXACT [UniProt:] synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3662236 "Beilstein Registry Number" xref: MetaCyc:CPD-479 "MetaCyc" xref: ChEBI:C01180 "KEGG COMPOUND" xref: SUBMITTER:15280032 "PubMed citation" xref: SUBMITTER:10074065 "PubMed citation" relationship: is_conjugate_base_of CHEBI:33574 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35179 [Term] id: CHEBI:16490 name: S-adenosyl-4-methylthio-2-oxobutanoate alt_id: CHEBI:22033 alt_id: CHEBI:12758 def: "A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group." [] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" RELATED [ChEBI:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "C15H19N5O6S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKVQQMBGVMXPU-CJPDYEHRSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE "MetaCyc" xref: Reaxys:9665212 "Reaxys Registry Number" xref: Beilstein:9665212 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:8944 is_a: CHEBI:35282 is_a: CHEBI:29067 relationship: has_functional_parent CHEBI:16723 [Term] id: CHEBI:18253 name: 5-guanidino-2-oxopentanoate alt_id: CHEBI:20572 alt_id: CHEBI:12129 def: "A 2-oxo monocarboxylic acid anion that has formula C6H10N3O3." [] synonym: "5-carbamimidamido-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-5-guanidino-pentanoate" RELATED [ChEBI:] synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:] synonym: "2-oxo-5-guanidinopentanoate" RELATED [ChEBI:] synonym: "5-guanidino-2-oxo-pentanoate" RELATED [UniProt:] synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:28116 [Term] id: CHEBI:17572 name: 5-amino-2-oxopentanoate alt_id: CHEBI:20540 alt_id: CHEBI:2026 alt_id: CHEBI:12104 def: "A 2-oxo monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-5-aminopentanoate" RELATED [ChEBI:] synonym: "alpha-keto-delta-aminopentanoate" RELATED [ChEBI:] synonym: "2-oxo-5-amino-pentanoate" RELATED [ChEBI:] synonym: "2-Oxo-5-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-delta-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-aminovalerate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-amino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01110 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:49268 [Term] id: CHEBI:28654 name: 3-methyl-2-oxovalerate alt_id: CHEBI:20116 alt_id: CHEBI:1585 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "alpha-oxo-beta-methylvalerate" RELATED [ChEBI:] synonym: "alpha-keto-beta-methylvalerate" RELATED [ChEBI:] synonym: "3-Methyl-2-oxovalerate" EXACT [HMDB:] synonym: "2-Oxo-3-methylpentanoate" RELATED [HMDB:] synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-2-oxopentanoate" RELATED [HMDB:] synonym: "2-keto-3-methylvalerate" RELATED [HMDB:] synonym: "2-Oxo-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3904281 "Reaxys Registry Number" xref: Beilstein:3904281 "Beilstein Registry Number" xref: HMDB:HMDB00491 "HMDB" xref: KEGG COMPOUND:C03465 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 [Term] id: CHEBI:35146 name: (S)-3-methyl-2-oxovalerate alt_id: CHEBI:11049 alt_id: CHEBI:18755 alt_id: CHEBI:18568 alt_id: CHEBI:10888 def: "The conjugate base of (S)-3-methyl-2-oxopentanoic acid." [] synonym: "(3S)-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-methyl-2-oxovalerate" EXACT [ChEBI:] synonym: "(3S)-3-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-methyl-2-oxopentanoate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904283 "Beilstein Registry Number" xref: ChEBI:C00671 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15614 is_a: CHEBI:28654 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:17865 name: 4-methyl-2-oxopentanoate alt_id: CHEBI:12020 alt_id: CHEBI:20438 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "alpha-ketoisocaproate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904096 "Beilstein Registry Number" xref: ChEBI:C00233 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:48430 [Term] id: CHEBI:15360 name: acetylpyruvate alt_id: CHEBI:13718 alt_id: CHEBI:22202 def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O4." [] synonym: "2,4-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRQTHVKJQUDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0158 "UM-BBD compID" xref: ChEBI:C02132 "KEGG COMPOUND" xref: UM-BBD:5699-58-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:2424 [Term] id: CHEBI:35177 name: 2-oxohexanoate alt_id: CHEBI:19752 alt_id: CHEBI:11640 def: "A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid." [] synonym: "2-ketohexanoate" RELATED [ChEBI:] synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ketocaproate" RELATED [ChEBI:] synonym: "2-oxocaproate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7045091 "PubMed citation" xref: CiteXplore:16014804 "PubMed citation" xref: ChEBI:C00902 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17308 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59836 [Term] id: CHEBI:36655 name: glyoxylate alt_id: CHEBI:35977 alt_id: CHEBI:24420 alt_id: CHEBI:14368 def: "The conjugate base of glyoxylic acid." [] synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyoxylat" RELATED [ChEBI:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323497 "Gmelin Registry Number" xref: Beilstein:3903641 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16891 [Term] id: CHEBI:51703 name: glyoxylate group synonym: "carboxylatocarbonyl group" RELATED [ChEBI:] synonym: "carboxylatocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2O3R" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:36655 is_a: CHEBI:33249 is_a: CHEBI:64775 [Term] id: CHEBI:51704 name: glyoxylates def: "Compounds containing a carboxylatocarbonyl (glyoxylate) group." [] synonym: "C2O3R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 relationship: has_part CHEBI:51703 [Term] id: CHEBI:36656 name: phenylglyoxylate alt_id: CHEBI:13885 alt_id: CHEBI:14783 alt_id: CHEBI:25991 def: "A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid." [] synonym: "benzoylformic acid anion" RELATED [ChEBI:] synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylglyoxylate" EXACT [UniProt:] synonym: "phenylglyoxylic acid anion" RELATED [ChEBI:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904908 "Beilstein Registry Number" xref: MetaCyc:PHENYLGLYOXYLATE "MetaCyc" xref: Gmelin:328162 "Gmelin Registry Number" xref: Reaxys:3904908 "Reaxys Registry Number" is_a: CHEBI:51704 relationship: is_conjugate_base_of CHEBI:18280 relationship: has_functional_parent CHEBI:36655 [Term] id: CHEBI:17162 name: 2-oxostearate alt_id: CHEBI:11645 alt_id: CHEBI:19755 def: "A 2-oxo monocarboxylic acid anion that has formula C18H33O3." [] synonym: "2-oxooctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCAMRNDACLKGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00869 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:231588 relationship: is_conjugate_base_of CHEBI:30820 [Term] id: CHEBI:11641 name: 2-oxopent-4-enoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O3." [] synonym: "Oxopent-4-enoate" RELATED [KEGG COMPOUND:] synonym: "2-oxopent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopent-4-enoate" EXACT [KEGG COMPOUND:] synonym: "C5H5O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOXRYJAWRSNUJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0042 "UM-BBD compID" xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_tautomer_of CHEBI:37319 relationship: is_conjugate_base_of CHEBI:37318 relationship: has_functional_parent CHEBI:35935 [Term] id: CHEBI:38351 name: 2-oxohex-4-enoate def: "A 2-oxo monocarboxylic acid anion that has formula C6H7O3." [] synonym: "2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:38353 [Term] id: CHEBI:19751 name: trans-2-oxohex-4-enoate def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] synonym: "(E)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxohex-trans-4-enoate" RELATED [UM-BBD:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0205 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28998 is_a: CHEBI:38351 [Term] id: CHEBI:38354 name: cis-2-oxohex-4-enoate def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] synonym: "(4Z)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38351 relationship: is_conjugate_base_of CHEBI:38352 [Term] id: CHEBI:11561 name: 2-dehydropantoate def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid." [] synonym: "2-Dehydropantoate" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" xref: MetaCyc:2-DEHYDROPANTOATE "MetaCyc" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17094 [Term] id: CHEBI:53338 name: 3-hydroxy-3-methyl-2-oxopentanoate def: "The conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04237 "KEGG COMPOUND" is_a: CHEBI:35179 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:28710 is_a: CHEBI:58956 [Term] id: CHEBI:27765 name: (S)-3-hydroxy-3-methyl-2-oxopentanoate alt_id: CHEBI:18736 alt_id: CHEBI:379 def: "The (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(S)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06005 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:49257 is_a: CHEBI:53338 relationship: is_conjugate_base_of CHEBI:53335 [Term] id: CHEBI:49257 name: (R)-3-hydroxy-3-methyl-2-oxopentanoate def: "The conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(R)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:34008 relationship: is_enantiomer_of CHEBI:27765 is_a: CHEBI:53338 [Term] id: CHEBI:53800 name: 4-hydroxy-2-oxohexanoate def: "A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively." [] synonym: "4-hydroxy-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-oxohexanoate" EXACT [UniProt:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALFQPWXBAWHVDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0206 "UM-BBD compID" xref: KEGG COMPOUND:C06762 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:27530 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:58954 is_a: CHEBI:59558 is_a: CHEBI:59835 is_a: CHEBI:59836 [Term] id: CHEBI:55525 name: 2-oxononanoate def: "The anion of 2-oxononanoic acid." [] synonym: "2-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHDOPXQMNJDYDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:55523 relationship: has_functional_parent CHEBI:32361 [Term] id: CHEBI:55527 name: 4-(hydroxymethylphosphinyl)-2-oxobutyrate def: "The carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid." [] synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoate" RELATED [ChEBI:] synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJTNHDYMQPHXFO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:55526 [Term] id: CHEBI:58400 name: 2-oxophytanate alt_id: CHEBI:19758 def: "Conjugate base of 2-oxophytanic acid." [] synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQJGVSCAFSXDSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18168 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:15756 relationship: has_functional_parent CHEBI:7896 is_a: CHEBI:57560 [Term] id: CHEBI:58403 name: 3,5,3'-triiodothyropyruvate def: "Conjugate base of 3,5,3'-triiodothyropyruvic acid." [] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8I3O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLGNJCPGBOQIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18184 is_a: CHEBI:37142 is_a: CHEBI:35179 [Term] id: CHEBI:58538 name: (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate def: "Trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions." [] synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27951 is_a: CHEBI:58945 is_a: CHEBI:35179 [Term] id: CHEBI:58556 name: (S)-2-amino-6-oxopimelate def: "Conjugate base of (S)-2-amino-6-oxopimelic acid." [] synonym: "(2S)-2-ammonio-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCSFKLWNHUBDY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28245 is_a: CHEBI:35238 is_a: CHEBI:35179 [Term] id: CHEBI:58586 name: 4-hydroxyphenylglyoxylate def: "Conjugate base of 4-hydroxyphenylglyoxylic acid." [] synonym: "(4-hydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFJZKUFXHWWAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3543590 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28719 is_a: CHEBI:35179 [Term] id: CHEBI:59353 name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate def: "Conjugate base of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:59354 [Term] id: CHEBI:58815 name: 5-methylthio-2-oxopentanoate def: "Conjugate base of 5-methylthio-2-oxopentanoic acid." [] synonym: "5-(methylsulfanyl)-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPJMAJLPWRBNBU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50260 is_a: CHEBI:35179 [Term] id: CHEBI:57479 name: 2,6-dioxo-6-phenylhexanoate def: "Conjugate acid of 2,6-dioxo-6-phenylhexanoate." [] synonym: "2,6-dioxo-6-phenylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHAWELFEJQCZFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15707 is_a: CHEBI:35179 [Term] id: CHEBI:57633 name: (S)-3-(indol-3-yl)-2-oxobutyrate def: "The conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid." [] synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16083 is_a: CHEBI:35179 [Term] id: CHEBI:57678 name: 3-mercaptopyruvate def: "The conjugate base of 3-mercaptopyruvic acid." [] synonym: "2-oxo-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3933339 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16208 [Term] id: CHEBI:57735 name: 2-oxosuccinamate def: "The conjugate base of 2-oxosuccinamic acid; major species at pH 7.3." [] synonym: "3-carbamoyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "4-amino-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGPAWNLFDCRJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16327 is_a: CHEBI:35179 is_a: CHEBI:37622 [Term] id: CHEBI:57774 name: 2-acetyllactate def: "The conjugate base of 2-acetyllactic acid; major species at pH 7.3." [] synonym: "2-acetyllactate anion" RELATED [ChEBI:] synonym: "2-acetyllactate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7089436 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16444 is_a: CHEBI:36059 is_a: CHEBI:35179 [Term] id: CHEBI:57824 name: oxalurate alt_id: CHEBI:25736 def: "The conjugate base of oxaluric acid; major species at pH 7.3." [] synonym: "oxalurate anion" RELATED [ChEBI:] synonym: "oxalurate(1-)" RELATED [ChEBI:] synonym: "(carbamoylamino)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carbamoylamino)-2-oxoacetate" RELATED [ChEBI:] synonym: "C3H3N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBHMRBRLOJJAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905016 "Beilstein Registry Number" xref: Gmelin:1851761 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16582 is_a: CHEBI:35179 [Term] id: CHEBI:57927 name: oxaloacetate 4-methyl ester def: "Conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3." [] synonym: "4-methoxy-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaloacetate 4-methyl ester(1-)" RELATED [ChEBI:] synonym: "oxaloacetate 4-methyl ester anion" RELATED [ChEBI:] synonym: "C5H5O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAIRDOOJJIGWBJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16859 is_a: CHEBI:35179 [Term] id: CHEBI:57940 name: 3-sulfonatopyruvate(2-) def: "An organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3." [] synonym: "3-sulfonatopyruvate" RELATED [ChEBI:] synonym: "2-oxo-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-sulfonatopyruvate dianion" RELATED [ChEBI:] synonym: "C3H2O6S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16894 is_a: CHEBI:35179 is_a: CHEBI:33554 [Term] id: CHEBI:58023 name: (3,5-diiodo-4-oxidophenyl)pyruvate(2-) def: "The conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3." [] synonym: "3-(3,5-diiodo-4-oxidophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate" RELATED [ChEBI:] synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate dianion" RELATED [ChEBI:] synonym: "C9H4I2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17131 is_a: CHEBI:35179 [Term] id: CHEBI:58348 name: 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-) def: "A 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3." [] synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate" RELATED [ChEBI:] synonym: "3-(dioxidophosphoranyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate dianion" RELATED [ChEBI:] synonym: "C3H3O5P" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAFWRWGHGSZDL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18007 is_a: CHEBI:35179 [Term] id: CHEBI:35904 name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate def: "A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid." [] synonym: "4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35900 is_a: CHEBI:38836 relationship: is_conjugate_base_of CHEBI:62604 is_a: CHEBI:35179 [Term] id: CHEBI:23297 name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry." [] synonym: "(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7O4S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(\\C=C/C(=O)C([O-])=O)sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0197 "UM-BBD compID" is_a: CHEBI:35904 relationship: is_conjugate_base_of CHEBI:62605 [Term] id: CHEBI:27056 name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has E-geometry." [] synonym: "(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7O4S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(\\C=C\\C(=O)C([O-])=O)sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-AATRIKPKSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0198 "UM-BBD compID" is_a: CHEBI:35904 relationship: is_conjugate_base_of CHEBI:62606 [Term] id: CHEBI:15740 name: formate alt_id: CHEBI:14276 alt_id: CHEBI:24081 def: "A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects." [] synonym: "formate" EXACT IUPAC_NAME [IUPAC:] synonym: "formylate" RELATED [ChEBI:] synonym: "aminate" RELATED [ChEBI:] synonym: "hydrogen carboxylate" RELATED [ChEBI:] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "HCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "methanoate" RELATED [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-47-6 "CAS Registry Number" xref: Wikipedia:Formate "Wikipedia" xref: MetaCyc:FORMATE "MetaCyc" xref: CiteXplore:3946945 "PubMed citation" xref: Reaxys:1901205 "Reaxys Registry Number" xref: Beilstein:1901205 "Beilstein Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: HMDB:HMDB00142 "HMDB" xref: Gmelin:1006 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C00058 "KEGG COMPOUND" xref: ChEBI:c0106 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30751 is_a: CHEBI:35757 relationship: has_role CHEBI:26619 [Term] id: CHEBI:18245 name: carboxylato group alt_id: CHEBI:29350 synonym: "carboxylato" EXACT IUPAC_NAME [IUPAC:] synonym: "-COO(-)" RELATED [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15740 is_a: CHEBI:33249 is_a: CHEBI:64775 [Term] id: CHEBI:63880 name: ethylammonium formate def: "An organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine." [] synonym: "ethanaminium formate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N.CH2O2/c1-2-3;2-1-3/h2-3H2,1H3;1H,(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=DYWODRJVMZCPDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:15740 relationship: has_part CHEBI:566789 [Term] id: CHEBI:28868 name: fatty acid anion alt_id: CHEBI:24022 alt_id: CHEBI:13634 alt_id: CHEBI:4985 def: "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid." [] synonym: "fatty acid anions" RELATED [ChEBI:] synonym: "acidos grasos anionicos" RELATED [ChEBI:] synonym: "anion de l'acide gras" RELATED [ChEBI:] synonym: "Fettsaeureanionen" RELATED [ChEBI:] synonym: "Fettsaeureanion" RELATED [ChEBI:] synonym: "acido graso anionico" RELATED [ChEBI:] synonym: "fatty acid anion" EXACT [UniProt:] synonym: "Fatty acid anion" EXACT [KEGG COMPOUND:] synonym: "Alkanate" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [ChEBI:] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18628202 "PubMed citation" xref: KEGG COMPOUND:C02403 "KEGG COMPOUND" is_a: CHEBI:18059 is_a: CHEBI:35757 [Term] id: CHEBI:25437 name: mycolates is_a: CHEBI:28868 [Term] id: CHEBI:25436 name: mycolate is_a: CHEBI:25437 [Term] id: CHEBI:27083 name: trehalose mycolate is_a: CHEBI:25437 [Term] id: CHEBI:18195 name: alpha,alpha'-trehalose 6,6'-bismycolate alt_id: CHEBI:12282 alt_id: CHEBI:10198 alt_id: CHEBI:22362 def: "A trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6,6'-bismycolate" EXACT [KEGG COMPOUND:] synonym: "C76H142O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\\C=C\\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTNQXWXPJHFRB-DJPNOUAQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01160002 "LIPID MAPS instance" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG COMPOUND:C04465 "KEGG COMPOUND" is_a: CHEBI:62547 is_a: CHEBI:27083 [Term] id: CHEBI:60486 name: trehalose monomycolate def: "Any trehalose bearing a single O-mycolate substituent; obtained via extraction of the cell wall of Mycobacterium bovis." [] synonym: "trehalose monomycolates" RELATED [ChEBI:] is_a: CHEBI:27083 [Term] id: CHEBI:18234 name: alpha,alpha'-trehalose 6-mycolate alt_id: CHEBI:10199 alt_id: CHEBI:12283 alt_id: CHEBI:22363 def: "A trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6-mycolate" EXACT [KEGG COMPOUND:] synonym: "C44H82O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIYJLQPZULMTGY-HNBCZZSGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01160001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04218 "KEGG COMPOUND" is_a: CHEBI:60486 is_a: CHEBI:62546 [Term] id: CHEBI:2580 name: unsaturated fatty acid anion def: "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety." [] is_a: CHEBI:28868 [Term] id: CHEBI:37570 name: pentadienoate synonym: "pentadienoates" RELATED [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 [Term] id: CHEBI:36030 name: pentenoate def: "A short-chain, saturated fatty acid anion that is the conjugate base of any pentenoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "pentenoates" RELATED [ChEBI:] synonym: "pentenoate" EXACT [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:35935 name: pent-4-enoate def: "A pentenoate having the double bond at the 4-position." [] synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pentenoate" RELATED [ChEBI:] synonym: "Allylacetat" RELATED [ChEBI:] synonym: "allylacetate" RELATED [ChEBI:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVAMZGADVCBITI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3536584 "Beilstein Registry Number" xref: CiteXplore:1493592 "PubMed citation" xref: Reaxys:3536584 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:35936 is_a: CHEBI:36030 [Term] id: CHEBI:32819 name: L-2-amino-4-chloropent-4-enoate alt_id: CHEBI:13049 alt_id: CHEBI:21197 def: "A L-alpha-amino acid anion that has formula C5H7ClNO2." [] synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35935 is_a: CHEBI:59814 relationship: is_conjugate_acid_of CHEBI:15885 [Term] id: CHEBI:36029 name: butenoate synonym: "butenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 [Term] id: CHEBI:35900 name: but-3-enoate def: "A butenoate having the double bond at the 3-position." [] synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propenylcarboxylate" RELATED [ChEBI:] synonym: "3-butenoate" RELATED [ChEBI:] synonym: "beta-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324288 "Gmelin Registry Number" xref: Beilstein:4126564 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35897 is_a: CHEBI:36029 [Term] id: CHEBI:36258 name: but-2-enoate alt_id: CHEBI:36251 alt_id: CHEBI:19482 alt_id: CHEBI:11530 def: "The conjugate base of but-2-enoic acid." [] synonym: "but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324282 "Gmelin Registry Number" xref: Beilstein:3587578 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17217 is_a: CHEBI:36029 [Term] id: CHEBI:35899 name: crotonate def: "The conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source." [] synonym: "(E)-crotonate" RELATED [ChEBI:] synonym: "(2E)-2-butenoate" RELATED [ChEBI:] synonym: "alpha-butenoate" RELATED [ChEBI:] synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-crotonate" RELATED [ChEBI:] synonym: "alpha-crotonate" RELATED [ChEBI:] synonym: "beta-methacrylate" RELATED [ChEBI:] synonym: "beta-methylacrylate" RELATED [ChEBI:] synonym: "3-methylacrylate" RELATED [ChEBI:] synonym: "trans-2-butenoate" RELATED [ChEBI:] synonym: "(E)-2-butenoate" RELATED [ChEBI:] synonym: "2-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:8867639 "PubMed citation" xref: CiteXplore:7387331 "PubMed citation" is_a: CHEBI:36258 relationship: is_conjugate_base_of CHEBI:41131 [Term] id: CHEBI:36254 name: isocrotonate def: "A but-2-enoate having a cis- double bond at C-2." [] synonym: "cis-2-butenoate" RELATED [ChEBI:] synonym: "(Z)-2-butenoate" RELATED [ChEBI:] synonym: "cis-crotonate" RELATED [ChEBI:] synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-crotonate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36253 is_a: CHEBI:36258 is_a: CHEBI:2580 is_a: CHEBI:58951 [Term] id: CHEBI:11946 name: 4-(trimethylammonio)but-2-enoate def: "An amino-acid betaine that has formula C7H13NO2." [] synonym: "4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(trimethylammonio)but-2-enoate" EXACT [UniProt:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C[N+](C)(C)C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3904235 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36258 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:48867 [Term] id: CHEBI:17237 name: (E)-4-(trimethylammonio)but-2-enoate alt_id: CHEBI:20299 def: "A 4-(trimethylammonio)but-2-enoate that has formula C7H13NO2." [] synonym: "(3-carboxyallyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "Crotonsaeurebetain" RELATED [ChemIDplus:] synonym: "crotonic acid betaine" RELATED [ChemIDplus:] synonym: "croton betaine" RELATED [ChemIDplus:] synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "crotonobetaine" RELATED [ChemIDplus:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4377338 "Beilstein Registry Number" xref: ChemIDplus:927-89-9 "CAS Registry Number" is_a: CHEBI:11946 relationship: is_conjugate_base_of CHEBI:1774 [Term] id: CHEBI:24554 name: hexadienoate synonym: "hexadienoates" RELATED [ChEBI:] is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36550 name: sorbate def: "A hexadienoate that has formula C6H7O2." [] synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexa-2,4-dienoate" RELATED [ChEBI:] synonym: "C6H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3931312 "Beilstein Registry Number" is_a: CHEBI:24554 relationship: is_conjugate_base_of CHEBI:35962 [Term] id: CHEBI:25637 name: octadienoate is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36061 name: octa-2,4-dienoate is_a: CHEBI:25637 [Term] id: CHEBI:25653 name: octatrienoate is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36060 name: octa-2,4,7-trienoate is_a: CHEBI:25653 [Term] id: CHEBI:60025 name: (5Z,7E,9E,14Z,17Z)-icosapentaenoate def: "The conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3." [] synonym: "(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate anion" RELATED [ChEBI:] synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate" EXACT [UniProt:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGTCGDUVXWLURC-FZNBEQTOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:29457 [Term] id: CHEBI:32372 name: palmitoleate def: "The conjugate base of palmitoleic acid; major species at pH 7.3." [] synonym: "(Z)-hexadec-9-enoate" RELATED [ChEBI:] synonym: "(Z)-9-hexadecenoate" RELATED [ChEBI:] synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitolinoleate" RELATED [ChEBI:] synonym: "cis-9-hexadecenoate" RELATED [ChEBI:] synonym: "cis-Delta(9)-hexadecenoate" RELATED [ChEBI:] synonym: "zoomarate" RELATED [ChEBI:] synonym: "9-cis-hexadecenoate" RELATED [ChEBI:] synonym: "C16H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6394065 "Beilstein Registry Number" xref: Gmelin:1789543 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28716 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:25626 name: octadecadienoate def: "Any long-chain, unsaturated fatty acid anion that is the conjugate base of an octadecadienoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57560 is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:25627 [Term] id: CHEBI:30245 name: linoleate alt_id: CHEBI:20826 alt_id: CHEBI:14515 alt_id: CHEBI:12272 def: "An octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid." [] synonym: "cis-Delta(9,12)-octadecadienoate" RELATED [ChEBI:] synonym: "linoleate" EXACT [UniProt:] synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "cis,cis-linoleate" RELATED [ChEBI:] synonym: "cis,cis-9,12-octadecadienoate" RELATED [ChEBI:] synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:667201 "Gmelin Registry Number" xref: Reaxys:4139597 "Reaxys Registry Number" xref: ChemIDplus:1509-85-9 "CAS Registry Number" xref: Beilstein:4139597 "Beilstein Registry Number" xref: ChEBI:C01595 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17351 is_a: CHEBI:25626 [Term] id: CHEBI:38393 name: octadeca-9,11-dienoate def: "An octadecadienoate that has formula C18H31O2." [] synonym: "octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11-octadecadienoate" RELATED [ChEBI:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25626 relationship: is_conjugate_base_of CHEBI:36025 [Term] id: CHEBI:17539 name: 9-cis,11-trans-octadecadienoate alt_id: CHEBI:20824 alt_id: CHEBI:12271 def: "An octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group." [] synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16890934 "PubMed citation" relationship: is_conjugate_base_of CHEBI:32798 is_a: CHEBI:38393 [Term] id: CHEBI:32423 name: gadelaidate def: "An unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group." [] synonym: "(E)-eicos-9-enoate" RELATED [ChEBI:] synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Delta(9)-eicosenoate" RELATED [ChEBI:] synonym: "gadelaidate anion" RELATED [ChEBI:] synonym: "eicos-9t-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-VAWYXSNFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32422 is_a: CHEBI:2580 is_a: CHEBI:62937 is_a: CHEBI:57560 [Term] id: CHEBI:32420 name: gadoleate def: "A unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "eicos-9c-enoate" RELATED [ChEBI:] synonym: "(Z)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32419 is_a: CHEBI:2580 is_a: CHEBI:62937 is_a: CHEBI:57560 [Term] id: CHEBI:32393 name: erucate def: "A unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "docos-13c-enoate" RELATED [ChEBI:] synonym: "(Z)-13-docosenoate" RELATED [ChEBI:] synonym: "cis-Delta(13)-docosenoate" RELATED [ChEBI:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6116536 "Beilstein Registry Number" xref: Gmelin:385960 "Gmelin Registry Number" xref: Reaxys:6116536 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28792 is_a: CHEBI:2580 is_a: CHEBI:57560 [Term] id: CHEBI:30823 name: oleate alt_id: CHEBI:25663 alt_id: CHEBI:14684 def: "A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "(Z)-9-octadecenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Oleat" RELATED [ChEBI:] synonym: "cis-9-octadecenoate" RELATED [CBN:] synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "oleic acid anion" RELATED [ChEBI:] synonym: "oleate" EXACT [UniProt:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1913148 "Beilstein Registry Number" xref: Reaxys:1913148 "Reaxys Registry Number" xref: Gmelin:344067 "Gmelin Registry Number" xref: ChemIDplus:115-06-0 "CAS Registry Number" xref: CiteXplore:12429352 "PubMed citation" is_a: CHEBI:57560 is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:16196 [Term] id: CHEBI:32377 name: petroselaidate def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion; and the conjugate base of petroselaidic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "trans-octadec-6-enoate" RELATED [ChEBI:] synonym: "trans-Delta(6)-octadecenoate" RELATED [ChEBI:] synonym: "trans-6-octadecenoate" RELATED [ChEBI:] synonym: "octadec-6t-enoate" RELATED [ChEBI:] synonym: "(6E)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6E-octadecenoate" RELATED [ChEBI:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-OUKQBFOZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30829 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:32375 name: petroselinate def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion that is the conjugate base of petroselinic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "cis-omega-12-octadecenoate" RELATED [ChEBI:] synonym: "(Z)-6-octadecenoate" RELATED [ChEBI:] synonym: "(6Z)-petroselinate" RELATED [ChEBI:] synonym: "cis-octadec-6-enoate" RELATED [ChEBI:] synonym: "cis-petroselinate" RELATED [ChEBI:] synonym: "cis-Delta(6)-octadecenoate" RELATED [ChEBI:] synonym: "(6Z)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28194 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:50498 name: vaccenate def: "A long-chain, unsaturated fatty acid anion and the conjugate base of vaccenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "11-octadecenoate" RELATED [ChEBI:] synonym: "octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36023 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:30827 name: cis-vaccenate def: "A vaccenate that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "(11Z)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3669086 "Reaxys Registry Number" xref: Beilstein:3669086 "Beilstein Registry Number" xref: CiteXplore:4380382 "PubMed citation" relationship: is_conjugate_base_of CHEBI:50464 is_a: CHEBI:50498 [Term] id: CHEBI:30828 name: trans-vaccenate def: "A vaccenate having a trans- double bond." [] synonym: "trans-11-vaccenate" RELATED [ChEBI:] synonym: "trans-octadec-11-enoate" RELATED [ChEBI:] synonym: "11(E)-vaccenate" RELATED [ChEBI:] synonym: "octadec-11(E)-enoate" RELATED [ChEBI:] synonym: "trans-11-octadecenoate" RELATED [ChEBI:] synonym: "(11E)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28727 is_a: CHEBI:50498 [Term] id: CHEBI:32426 name: gondoate def: "A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI:] synonym: "11-(cis)-eiconsenoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4449786 "Beilstein Registry Number" xref: Reaxys:4449786 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:32425 is_a: CHEBI:2580 is_a: CHEBI:62937 is_a: CHEBI:57560 [Term] id: CHEBI:33163 name: caproleate def: "A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of caproleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-decenoate" RELATED [ChEBI:] synonym: "Delta(9)-decenoate" RELATED [ChEBI:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32381 is_a: CHEBI:59558 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:32414 name: cis-parinarate def: "A straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "alpha-parinarate" RELATED [ChEBI:] synonym: "octadeca-9c,11t,13t,15c-tetraenoate" RELATED [ChEBI:] synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-parinarate" RELATED [ChEBI:] synonym: "(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoate" RELATED [ChEBI:] synonym: "9-cis,11-trans,13-trans,15-cis-octadecatetraenoate" RELATED [ChEBI:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-ZSCYQOFPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32409 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:32416 name: trans-parinarate def: "A straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "all-trans-parinarate" RELATED [ChEBI:] synonym: "beta-parinarate" RELATED [ChEBI:] synonym: "beta-parinarate" RELATED [ChEBI:] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octadeca-9t,11t,13t,15t-tetraenoate" RELATED [ChEBI:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-BYFNFPHLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32410 is_a: CHEBI:57560 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:36434 name: octadecatrienoate def: "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecatrienoat" RELATED [ChEBI:] synonym: "octadecatrienoates" RELATED [ChEBI:] is_a: CHEBI:57560 is_a: CHEBI:59203 relationship: is_conjugate_base_of CHEBI:25633 is_a: CHEBI:2580 [Term] id: CHEBI:38390 name: 9,11,15-octadecatrienoate def: "Any octadecatrienoate having double bonds at positions 9, 11 and 15." [] synonym: "octadeca-9,11,15-trienoates" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11,15-octadecatrienoates" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36434 relationship: is_conjugate_base_of CHEBI:38387 [Term] id: CHEBI:36438 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate alt_id: CHEBI:18615 alt_id: CHEBI:10939 def: "An unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid." [] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14?/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBZORUZOSCZRN-YWHLHSFDSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04672 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15653 relationship: has_functional_parent CHEBI:38390 is_a: CHEBI:2580 is_a: CHEBI:57560 [Term] id: CHEBI:38391 name: 9,11,14-octadecatrienoate def: "Any octadecatrienoate having double bonds at positions 9, 11 and 14." [] synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octadeca-9,11,14-trienoates" RELATED [ChEBI:] synonym: "9,11,14-octadecatrienoates" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36434 relationship: is_conjugate_base_of CHEBI:38388 [Term] id: CHEBI:38392 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoate def: "A 9,11,14-octadecatrienoate that has formula C18H29O2." [] synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-IEQSJTAGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38391 [Term] id: CHEBI:36435 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate alt_id: CHEBI:18621 alt_id: CHEBI:10942 def: "The conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid." [] synonym: "(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAYSZOBJMGOTG-NVZNDERGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15656 relationship: has_functional_parent CHEBI:38392 is_a: CHEBI:35757 [Term] id: CHEBI:61330 name: icosapentaenoate def: "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds." [] synonym: "eicosapentaenoate" RELATED [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:2580 is_a: CHEBI:58954 is_a: CHEBI:57560 [Term] id: CHEBI:58562 name: all-cis-5,8,11,14,17-icosapentaenoate def: "An icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "all-cis-5,8,11,14,17-icosapentaenoate" EXACT [ChEBI:] synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoate" RELATED [ChEBI:] synonym: "all-cis-5,8,11,14,17-eicosapentaenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9221337 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28364 is_a: CHEBI:61330 [Term] id: CHEBI:32392 name: nervonate def: "A C24, monounsaturated, straight-chain fatty acid anion and the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "nervonate" EXACT [CBN:] synonym: "cis-15-tetracosenoate" RELATED [CBN:] synonym: "cis-Delta(15)-tetracosenoate" RELATED [ChEBI:] synonym: "(Z)-tetracos-15-enoate" RELATED [ChEBI:] synonym: "(15Z)-tetracosenoate" RELATED [ChEBI:] synonym: "(Z)-15-tetracosenoate" RELATED [ChEBI:] synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H45O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:6276747 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:44247 is_a: CHEBI:58950 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:61380 name: acetylenic fatty acid anion is_a: CHEBI:2580 [Term] id: CHEBI:15364 name: propynoate alt_id: CHEBI:26312 alt_id: CHEBI:14908 def: "An acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "propiolate" RELATED [ChEBI:] synonym: "Propiolat" RELATED [ChEBI:] synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylenemonocarboxylate" RELATED [KEGG COMPOUND:] synonym: "acetylenecarboxylate" RELATED [ChEBI:] synonym: "C3HO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323514 "Gmelin Registry Number" xref: Reaxys:3903650 "Reaxys Registry Number" xref: Beilstein:3903650 "Beilstein Registry Number" xref: ChEBI:C00804 "KEGG COMPOUND" is_a: CHEBI:35757 is_a: CHEBI:61380 is_a: CHEBI:58951 relationship: is_conjugate_base_of CHEBI:33199 [Term] id: CHEBI:60957 name: colneleate def: "An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "colneleic acid anion" RELATED [ChEBI:] synonym: "colneleate anion" RELATED [ChEBI:] synonym: "(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoate" RELATED [ChEBI:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" relationship: is_conjugate_base_of CHEBI:60956 is_a: CHEBI:61413 is_a: CHEBI:2580 is_a: CHEBI:57560 is_a: CHEBI:59203 [Term] id: CHEBI:60960 name: colnelenate def: "A oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "colnelenic acid anion" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enic acid anion" RELATED [ChEBI:] synonym: "colnelenate anion" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" relationship: is_conjugate_base_of CHEBI:60959 is_a: CHEBI:59203 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:61413 [Term] id: CHEBI:14030 name: crepenynate def: "A long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "Crepenynate" EXACT [KEGG COMPOUND:] synonym: "(Z)-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "cis-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Octadec-9-en-12-ynoate" RELATED [KEGG COMPOUND:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=SAOSKFBYQJLQOS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16423 is_a: CHEBI:57560 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:57409 name: 15(S)-HETE(1-) def: "A polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate" RELATED [ChEBI:] synonym: "15(S)-hydroxyeicosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15558 is_a: CHEBI:59835 is_a: CHEBI:2580 is_a: CHEBI:57560 [Term] id: CHEBI:57410 name: 15-oxo-ETE(1-) def: "A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE." [] synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "15-oxo-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJTUEISKATQSM-USWFWKISSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15559 is_a: CHEBI:2580 is_a: CHEBI:59836 is_a: CHEBI:57560 [Term] id: CHEBI:32429 name: cetoleate def: "A straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid." [] synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-docosenoate" RELATED [ChEBI:] synonym: "docos-11c-enoate" RELATED [ChEBI:] synonym: "cis-Delta(11)-docosenoate" RELATED [ChEBI:] synonym: "cetoleate anion" RELATED [ChEBI:] synonym: "(Z)-docos-11-enoate" RELATED [ChEBI:] synonym: "(Z)-11-docosenoate" RELATED [ChEBI:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDZDTDNIULJBE-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32428 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:57465 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate alt_id: CHEBI:18617 def: "A long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate anion" RELATED [ChEBI:] synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate(1-)" RELATED [ChEBI:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-ALADIWIOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15654 is_a: CHEBI:2580 is_a: CHEBI:57560 [Term] id: CHEBI:62942 name: leukotriene anion def: "A eicosanoid anion that is the conjugate base of a leukotriene." [] synonym: "leukotriene anions" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:25029 is_a: CHEBI:2580 is_a: CHEBI:62937 [Term] id: CHEBI:57463 name: leukotriene A4(1-) def: "The leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function." [] synonym: "leukotriene A4 anion" RELATED [ChEBI:] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15651 is_a: CHEBI:35757 is_a: CHEBI:62942 [Term] id: CHEBI:57461 name: leukotriene B4(1-) def: "The leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function." [] synonym: "leukotriene B4 anion" RELATED [ChEBI:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15647 is_a: CHEBI:36059 is_a: CHEBI:62942 [Term] id: CHEBI:57973 name: leukotriene C4(2-) def: "The leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "leukotriene C4 dianion" RELATED [ChEBI:] synonym: "leukotriene C4" RELATED [UniProt:] synonym: "C30H45N3O9S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16978 is_a: CHEBI:60334 is_a: CHEBI:62942 [Term] id: CHEBI:63166 name: leukotriene D4(1-) def: "The leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group." [] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxylato-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "leukotriene D4" RELATED [UniProt:] synonym: "leukotriene D4 anion" RELATED [ChEBI:] synonym: "leukotriene D4 monoanion" RELATED [ChEBI:] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-amino-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H39N2O6S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEESKJGWJFYOOK-IJHYULJSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:62942 is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:28666 [Term] id: CHEBI:62943 name: prostanoid anion def: "An icosanoid anion that is the conjugate base of a prostanoid." [] synonym: "prostanoid anions" RELATED [ChEBI:] is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:26347 is_a: CHEBI:62937 [Term] id: CHEBI:59326 name: prostaglandin carboxylic acid anion def: "Conjugate base of any prostaglandin." [] synonym: "prostaglandin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 is_a: CHEBI:62943 [Term] id: CHEBI:57397 name: prostaglandin E1(1-) def: "Conjugate base of prostaglandin E1." [] synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15544 is_a: CHEBI:59326 [Term] id: CHEBI:57398 name: prostaglandin A1(1-) def: "Conjugate base of prostaglandin A1." [] synonym: "prostaglandin A1 anion" RELATED [ChEBI:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15545 [Term] id: CHEBI:57399 name: prostaglandin C1(1-) def: "Conjugate base of prostaglandin C1." [] synonym: "prostaglandin C1 anion" RELATED [ChEBI:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIBPGHAXSCVRF-QHFGJBOXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15546 [Term] id: CHEBI:57400 name: 15-dehydro-prostaglandin E2(1-) def: "Conjugate base of 15-dehydro-prostaglandin E2." [] synonym: "15-dehydro-prostaglandin E2 anion" RELATED [ChEBI:] synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15547 is_a: CHEBI:59326 [Term] id: CHEBI:57401 name: 15-dehydro-prostaglandin E1(1-) def: "Conjugate base of 15-dehydro-prostaglandin E1." [] synonym: "15-dehydro-prostaglandin E1 anion" RELATED [ChEBI:] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15548 is_a: CHEBI:59326 [Term] id: CHEBI:57402 name: 13,14-dihydro-15-oxo-prostaglandin E2(1-) def: "Conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2." [] synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15550 is_a: CHEBI:59326 [Term] id: CHEBI:57403 name: prostaglandin I2(1-) def: "Conjugate base of prostaglandin I2." [] synonym: "prostaglandin I2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8135954 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15552 is_a: CHEBI:59326 [Term] id: CHEBI:57404 name: prostaglandin F2alpha(1-) def: "Conjugate base of prostaglandin F2alpha." [] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6438364 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15553 is_a: CHEBI:59326 [Term] id: CHEBI:57405 name: prostaglandin H2(1-) def: "Conjugate base of prostaglandin H2." [] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandin H2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15554 is_a: CHEBI:59326 is_a: CHEBI:62933 [Term] id: CHEBI:57406 name: prostaglandin D2(1-) def: "Conjugate base of prostaglandin D2." [] synonym: "prostaglandin D2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15555 is_a: CHEBI:59326 [Term] id: CHEBI:57407 name: 15-dehydro-prostaglandin I2(1-) def: "Conjugate base of 15-dehydro-prostaglandin I2." [] synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLHGWBUIYKBPM-ABXKVQRYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15556 is_a: CHEBI:59326 [Term] id: CHEBI:57408 name: 15-dehydro-prostaglandin D2(1-) def: "Conjugate base of 15-dehydro-prostaglandin D2." [] synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEQAHADLFLAPQL-RBIQQSKKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15557 is_a: CHEBI:59326 [Term] id: CHEBI:606564 name: prostaglandin E2(1-) def: "The conjugate base of prostaglandin E2; major species at pH 7.3." [] synonym: "prostaglandin E2 anion" RELATED [ChEBI:] synonym: "prostaglandin E2" RELATED [UniProt:] synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8364130 "Beilstein Registry Number" relationship: has_role CHEBI:36063 is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15551 [Term] id: CHEBI:62945 name: thromboxane anion def: "A prostanoid anion that is the conjugate base of a thromboxane." [] synonym: "thromboxane anions" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:26995 is_a: CHEBI:62943 [Term] id: CHEBI:57445 name: thromboxane A2(1-) def: "Conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function." [] synonym: "thromboxane A2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15627 is_a: CHEBI:35757 is_a: CHEBI:62945 [Term] id: CHEBI:63590 name: 18-HETE(1-) def: "A hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-icosatetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-eicosatetraenoate" RELATED [ChEBI:] synonym: "18-hydroxyarachidonate" RELATED [ChEBI:] synonym: "(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxyeicosa-5,8,11,14-tetraenoate" RELATED [ChEBI:] synonym: "(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-icosatetraenoate" RELATED [ChEBI:] synonym: "C20H31O3" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PPCHNRUZQWLEMF-XBOCNYGYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59835 is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:63579 is_a: CHEBI:57560 [Term] id: CHEBI:63324 name: (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate def: "The hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3." [] synonym: "(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate" RELATED [UniProt:] synonym: "(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONQBPOWOZLKHS-HLGVZOAESA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19289462 "PubMed citation" xref: SUBMITTER:20045744 "PubMed citation" is_a: CHEBI:64012 is_a: CHEBI:57560 is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:64006 [Term] id: CHEBI:57560 name: long-chain fatty acid anion def: "A fatty acid anion with a chain length of C13 or greater." [] synonym: "CO2R" RELATED FORMULA [ChEBI:] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15904 is_a: CHEBI:28868 [Term] id: CHEBI:25629 name: stearate def: "The conjugate base of stearic acid. Stearates have a variety of uses in the pharmaceutical industry." [] synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Stearate" EXACT [KEGG COMPOUND:] synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC:] synonym: "stearate" EXACT [ChemIDplus:] synonym: "C18H35O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:344065 "Gmelin Registry Number" xref: Beilstein:3590530 "Beilstein Registry Number" xref: KEGG COMPOUND:C01530 "KEGG COMPOUND" xref: ChemIDplus:646-29-7 "CAS Registry Number" xref: CiteXplore:19184617 "PubMed citation" xref: CiteXplore:16401590 "PubMed citation" xref: CiteXplore:7452460 "PubMed citation" xref: CiteXplore:3180776 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28842 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:15683 name: (R)-10-hydroxystearate alt_id: CHEBI:18643 alt_id: CHEBI:10964 def: "A hydroxy monocarboxylic acid anion that has formula C18H35O3." [] synonym: "(10R)-10-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZZVPKITDJCPV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:231588 relationship: is_conjugate_base_of CHEBI:33197 [Term] id: CHEBI:20816 name: 9,10-dihydroxystearate relationship: is_conjugate_base_of CHEBI:28724 is_a: CHEBI:25629 is_a: CHEBI:36059 is_a: CHEBI:231588 [Term] id: CHEBI:37867 name: aluminium tristearate def: "An aluminium salt that has formula C54H105AlO6." [] synonym: "Aluminum stearate" RELATED [ChemIDplus:] synonym: "Octadecanoic acid, aluminum salt" RELATED [ChemIDplus:] synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum(III) stearate" RELATED [ChemIDplus:] synonym: "C54H105AlO6" RELATED FORMULA [ChEBI:] synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CEGOLXSVJUTHNZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:637-12-7 "CAS Registry Number" is_a: CHEBI:35510 relationship: has_part CHEBI:25629 relationship: has_part CHEBI:231588 [Term] id: CHEBI:30807 name: myristate def: "The conjugate base of myristic acid; major species at pH 7.3." [] synonym: "CH3-[CH2]12-COO(-)" RELATED [IUPAC:] synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetradecoate" RELATED [ChEBI:] synonym: "1-tetradecanecarboxylate" RELATED [ChEBI:] synonym: "n-tetradecoate" RELATED [ChEBI:] synonym: "n-tetradecan-1-oate" RELATED [ChEBI:] synonym: "Tetradecanoate" RELATED [KEGG COMPOUND:] synonym: "C14H27O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" xref: Beilstein:3589340 "Beilstein Registry Number" xref: Gmelin:335122 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28875 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:23858 name: behenate def: "A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "behenate" EXACT [CBN:] synonym: "CH3-[CH2]20-COO(-)" RELATED [IUPAC:] synonym: "C22H43O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:351197 "Gmelin Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:28941 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:11320 name: 13-hydroxydocosanoate def: "The conjugate base of 13-hydroxydocosanoic acid." [] synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H43O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYCZEMFWXYCUSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17314 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:23858 is_a: CHEBI:59835 [Term] id: CHEBI:36487 name: 13-(beta-D-glucosyloxy)docosanoate alt_id: CHEBI:11319 alt_id: CHEBI:19149 def: "A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group." [] synonym: "13-beta-D-Glucosyloxydocosanoate" RELATED [KEGG COMPOUND:] synonym: "13-(beta-D-glucopyranosyloxy)docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H53O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVSYTBQOJXSHFZ-SFOFOFCKSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-803 "MetaCyc" xref: ChEBI:C04103 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36486 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:23858 [Term] id: CHEBI:32391 name: gamma-linolenate def: "A long-chain fatty acid anion and the conjugate base of linolenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "6-cis,9-cis,12-cis-octadecatrienoate" RELATED [ChEBI:] synonym: "gamolenate" RELATED [ChEBI:] synonym: "all-cis-6,9,12-octadecatrienoate" RELATED [ChEBI:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(6,9,12)-octadecatrienoate" RELATED [ChEBI:] synonym: "(6,9,12)-linolenate" RELATED [CBN:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17513402 "PubMed citation" xref: CiteXplore:15513825 "PubMed citation" xref: CiteXplore:16567086 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28661 is_a: CHEBI:57560 is_a: CHEBI:59203 [Term] id: CHEBI:32370 name: myristoleate def: "The conjugate base of myristoleic acid." [] synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-tetradecenoate" RELATED [ChEBI:] synonym: "9Z-tetradecenoate" RELATED [ChEBI:] synonym: "(Z)-tetradec-9-enoate" RELATED [ChEBI:] synonym: "cis-9-tetradecenoate" RELATED [ChEBI:] synonym: "(9Z)-tetradecenoate" RELATED [ChEBI:] synonym: "cis-Delta(9)-tetradecenoate" RELATED [ChEBI:] synonym: "C14H25O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWVWXASSLXJHU-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6391251 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27781 is_a: CHEBI:57560 [Term] id: CHEBI:30825 name: elaidate def: "The conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function." [] synonym: "Delta(9)-trans-octadecenoate" RELATED [ChEBI:] synonym: "9-trans-octadecenoate" RELATED [ChEBI:] synonym: "trans-9-octadecenoate" RELATED [ChEBI:] synonym: "(9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Delta(9)-octadecenoate" RELATED [ChEBI:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1913149 "Beilstein Registry Number" xref: Gmelin:344068 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27997 is_a: CHEBI:57560 [Term] id: CHEBI:32387 name: alpha-linolenate def: "The conjugate base of alpha-linolenic acid." [] synonym: "(9,12,15)-linolenate" RELATED [CBN:] synonym: "linolenate" RELATED [ChemIDplus:] synonym: "alpha-linolenate" EXACT [UniProt:] synonym: "all-cis--9,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis,cis-9,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:377245 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27432 is_a: CHEBI:57560 [Term] id: CHEBI:32366 name: margarate def: "A straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group." [] synonym: "n-heptadecylate" RELATED [ChEBI:] synonym: "margarinate" RELATED [ChEBI:] synonym: "margaroate" RELATED [ChEBI:] synonym: "n-heptadecoate" RELATED [ChEBI:] synonym: "heptadecanoate anion" RELATED [ChEBI:] synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]15-COO(-)" RELATED [IUPAC:] synonym: "n-heptadecanoate" RELATED [ChEBI:] synonym: "C17H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:386661 "Gmelin Registry Number" xref: MetaCyc:CPD-7830 "MetaCyc" relationship: is_conjugate_base_of CHEBI:32365 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:7896 name: palmitate alt_id: CHEBI:231736 def: "The conjugate base of palmitic acid; major species at pH 7.3." [] synonym: "1-hexyldecanoate" RELATED [HMDB:] synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "palmitate" EXACT [UniProt:] synonym: "n-hexadecanoate" RELATED [ChEBI:] synonym: "n-hexadecoate" RELATED [ChEBI:] synonym: "1-pentadecanecarboxylate" RELATED [ChEBI:] synonym: "pentadecanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]14-COO(-)" RELATED [ChEBI:] synonym: "C16H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00220 "HMDB" xref: ChemIDplus:143-20-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01010001 "LIPID MAPS instance" xref: Beilstein:3589907 "Beilstein Registry Number" xref: MetaCyc:PALMITATE "MetaCyc" xref: Reaxys:3589907 "Reaxys Registry Number" xref: Gmelin:344266 "Gmelin Registry Number" is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:15756 [Term] id: CHEBI:37257 name: phytanate alt_id: CHEBI:26109 alt_id: CHEBI:14834 def: "A branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "3,7,11,15-tetramethylpalmitate" RELATED [ChEBI:] synonym: "phytanate anion" RELATED [ChEBI:] synonym: "3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:5130448 "PubMed citation" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" xref: Beilstein:3669982 "Beilstein Registry Number" xref: Reaxys:3669982 "Reaxys Registry Number" is_a: CHEBI:58956 is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:16285 relationship: has_functional_parent CHEBI:15756 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:58398 name: (2S)-2-hydroxyphytanate def: "Conjugate base of (2S)-2-hydroxyphytanic acid." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxyphytanate" EXACT [UniProt:] synonym: "C20H39O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" relationship: is_conjugate_base_of CHEBI:18164 is_a: CHEBI:58123 relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:24913 relationship: has_functional_parent CHEBI:7896 is_a: CHEBI:57560 [Term] id: CHEBI:18164 name: (2S)-2-hydroxyphytanic acid alt_id: CHEBI:21206 alt_id: CHEBI:13057 alt_id: CHEBI:6164 def: "A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-hydroxyphytanic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxyphytanic acid" EXACT [UniProt:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" xref: KEGG COMPOUND:C02982 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58398 is_a: CHEBI:17375 relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:15904 is_a: CHEBI:24913 is_a: CHEBI:10283 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:25835 name: palmitate ester relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:23871 name: dodecyl palmitate is_a: CHEBI:25835 [Term] id: CHEBI:29074 name: dolichyl palmitate alt_id: CHEBI:23884 alt_id: CHEBI:14199 is_a: CHEBI:16030 is_a: CHEBI:25835 [Term] id: CHEBI:17551 name: ecdysone palmitate alt_id: CHEBI:4742 alt_id: CHEBI:14206 alt_id: CHEBI:23892 def: "An ecdysteroid ester that has formula C43H74O7." [] synonym: "(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ecdysone palmitate" EXACT [KEGG COMPOUND:] synonym: "C43H74O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLFFUXFTPFZULM-AQHFZAGCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02681 "KEGG COMPOUND" is_a: CHEBI:25835 is_a: CHEBI:23895 [Term] id: CHEBI:15040 name: retinyl palmitate def: "A retinyl palmitate with undefined geometry about the C=C bonds." [] synonym: "retinyl palmitate" EXACT [UniProt:] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H60O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25835 relationship: has_functional_parent CHEBI:50211 relationship: has_role CHEBI:22586 [Term] id: CHEBI:16254 name: 11-cis-retinyl palmitate alt_id: CHEBI:19121 alt_id: CHEBI:11313 alt_id: CHEBI:729 def: "A retinyl palmitate that has formula C36H60O2." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinyl palmitate" EXACT [ChEBI:] synonym: "11-cis-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGQUTWHTHXGQB-SXFSSFKVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03455 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16302 is_a: CHEBI:15040 [Term] id: CHEBI:17616 name: all-trans-retinyl palmitate alt_id: CHEBI:8819 alt_id: CHEBI:26542 alt_id: CHEBI:12784 def: "The all-trans-isomer of retinyl palmitate." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin A palmitate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "Retinol palmitate" RELATED [KEGG COMPOUND:] synonym: "Retinyl palmitate" RELATED [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGQUTWHTHXGQB-FFHKNEKCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:608441 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090013 "LIPID MAPS instance" xref: KEGG COMPOUND:C02588 "KEGG COMPOUND" xref: KEGG COMPOUND:79-81-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17336 is_a: CHEBI:15040 [Term] id: CHEBI:3605 name: chloramphenicol palmitate def: "A palmitate ester that has formula C27H42Cl2N2O6." [] synonym: "Detreopal" RELATED [ChemIDplus:] synonym: "CAP-palmitate" RELATED [ChemIDplus:] synonym: "Quemicetina" RELATED BRAND_NAME [DrugBank:] synonym: "chloramphenicol monopalmitate" RELATED [ChemIDplus:] synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloromycetin palmitate" RELATED BRAND_NAME [DrugBank:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXKHGMGELZGJQE-ILBGXUMGSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00446 "DrugBank" xref: ChemIDplus:530-43-8 "CAS Registry Number" xref: ChemIDplus:2826438 "Beilstein Registry Number" xref: ChEMBL:520999 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11726 "KEGG COMPOUND" xref: KEGG DRUG:D01072 "KEGG DRUG" xref: KEGG COMPOUND:530-43-8 "CAS Registry Number" xref: Patent:US2662906 "Patent" relationship: has_functional_parent CHEBI:17698 is_a: CHEBI:25835 [Term] id: CHEBI:15525 name: palmitoyl-CoA alt_id: CHEBI:14397 alt_id: CHEBI:14732 alt_id: CHEBI:7898 alt_id: CHEBI:24543 def: "A long-chain fatty acyl-CoA that has formula C37H66N7O17P3S." [] synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Palmitoyl coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus:] synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Hexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:78534 "Beilstein Registry Number" xref: ChemIDplus:1763-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C00154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:57379 is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:27402 name: (S)-3-hydroxypalmitoyl-CoA alt_id: CHEBI:18752 alt_id: CHEBI:397 def: "A long-chain fatty acyl-CoA that has formula C37H66N7O18P3S." [] synonym: "(S)-3-hydroxyhexadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxypalmitoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-Hydroxyhexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H66N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEHLMTDDPWDRDR-BCIKBWLNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05258 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37250 is_a: CHEBI:33184 relationship: is_conjugate_acid_of CHEBI:62613 [Term] id: CHEBI:15491 name: 3-oxopalmitoyl-CoA alt_id: CHEBI:11875 alt_id: CHEBI:1647 alt_id: CHEBI:20176 def: "The S-(3-oxopalmitoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Ketopalmitoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxohexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H64N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05259 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37251 relationship: is_conjugate_acid_of CHEBI:57349 is_a: CHEBI:15489 [Term] id: CHEBI:55329 name: 16-hydroxypalmitate def: "The conjugate base of 16-hydroxypalmitic acid." [] synonym: "16-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7346679 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:55328 is_a: CHEBI:59835 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:63904 name: 3,16-dihydroxypalmitate def: "A hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxypalmitic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3,16-dihydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,16-dihydroxypalmitate(1-)" RELATED [ChEBI:] synonym: "C16H31O4" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGYXOTYZKRXDBF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59835 is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:63900 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:528881 name: (9Z,12Z,15Z)-octadeca-9,12,15-trienoate relationship: is_conjugate_base_of CHEBI:27432 is_a: CHEBI:57560 [Term] id: CHEBI:231086 name: Octadec-9-enoic acid anion relationship: is_conjugate_base_of CHEBI:27997 is_a: CHEBI:57560 [Term] id: CHEBI:231588 name: Octadecanoic acid anion relationship: is_conjugate_base_of CHEBI:28842 is_a: CHEBI:58954 is_a: CHEBI:57560 [Term] id: CHEBI:125832 name: tridecanoate def: "A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid." [] synonym: "tridecanoic acid anion" RELATED [ChEBI:] synonym: "tridecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H25O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3904805 "Reaxys Registry Number" is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:45919 [Term] id: CHEBI:32360 name: arachidate def: "A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidic acid." [] synonym: "CH3-[CH2]18-COO(-)" RELATED [IUPAC:] synonym: "arachidinate" RELATED [ChEBI:] synonym: "n-eicosanoate" RELATED [ChEBI:] synonym: "eicosanoate" RELATED [ChEBI:] synonym: "eicosoate" RELATED [ChEBI:] synonym: "arachidate" EXACT [CBN:] synonym: "CH3-[CH2]18-COO(-1)" RELATED [ChEBI:] synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:346191 "Gmelin Registry Number" xref: CiteXplore:17279692 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28822 is_a: CHEBI:57560 [Term] id: CHEBI:32395 name: arachidonate alt_id: CHEBI:22607 alt_id: CHEBI:13852 def: "A long-chain fatty acid anion resulting from the remocval of a proton from the carboxy group of arachidonic acid." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:419207 "Gmelin Registry Number" xref: CiteXplore:18772128 "PubMed citation" xref: Beilstein:5439048 "Beilstein Registry Number" is_a: CHEBI:62937 is_a: CHEBI:62920 is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:15843 [Term] id: CHEBI:62938 name: hepoxilin anion def: "Any straight-chain fatty acid anion that is the conjugate base of a mono-hydroxy epoxy icosatrienoic acid formed when the carboxy group of the carboxylic acid is deprotonated." [] synonym: "hepoxilin anions" RELATED [ChEBI:] synonym: "hepoxilin(1-)" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:36200 is_a: CHEBI:59203 is_a: CHEBI:57560 [Term] id: CHEBI:58950 name: very long-chain fatty acid anion def: "Any aliphatic monocarboxylic acid anion with a chain length greater than C22." [] synonym: "very long-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:27283 [Term] id: CHEBI:31013 name: cerotate def: "The conjugate base of cerotic acid." [] synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cerinate" RELATED [ChEBI:] synonym: "cerate" RELATED [ChEBI:] synonym: "cerotate" EXACT [CBN:] synonym: "cerylate" RELATED [ChEBI:] synonym: "CH3-[CH2]24-COO(-)" RELATED [IUPAC:] synonym: "n-hexacosanoate" RELATED [ChEBI:] synonym: "ceratinate" RELATED [ChEBI:] synonym: "C26H51O2" RELATED FORMULA [Gmelin:] synonym: "C26H51O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:374171 "Gmelin Registry Number" xref: CiteXplore:3244051 "PubMed citation" relationship: is_conjugate_base_of CHEBI:31009 is_a: CHEBI:58950 [Term] id: CHEBI:31004 name: melissate def: "A C30, very long straight-chain saturated fatty acid anion and the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]28-COO(-)" RELATED [IUPAC:] synonym: "Triacontanoat" RELATED [ChEBI:] synonym: "n-triacontanoate" RELATED [ChEBI:] synonym: "triacontoate" RELATED [ChEBI:] synonym: "C30H59O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:383247 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:31003 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:31002 name: montanate def: "A very long straight-chain saturated fatty acid anion and the conjugate base of montanic acid, arising from deprotonation of the carboxy group." [] synonym: "octaeicosanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]26-COO(-)" RELATED [IUPAC:] synonym: "1-octacosanoate" RELATED [ChEBI:] synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-octacosanoate" RELATED [ChEBI:] synonym: "C28H55O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:15513825 "PubMed citation" relationship: is_conjugate_base_of CHEBI:31001 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:31014 name: lignocerate def: "A C18 very long chain fatty acid anion, and the conjugate base of lignoceric acid, formed by deprotonation of the carboxylic acid group." [] synonym: "Lignocerat" RELATED [ChEBI:] synonym: "tetraeicosanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC:] synonym: "n-tetracosanoate" RELATED [ChEBI:] synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracosanate" RELATED [ChEBI:] synonym: "lignocerate" EXACT [CBN:] synonym: "tetracosoate" RELATED [ChEBI:] synonym: "Tetracosanoat" RELATED [ChEBI:] synonym: "C24H47O2" RELATED FORMULA [Beilstein:] synonym: "C24H47O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:373325 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28866 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:58951 name: short-chain fatty acid anion def: "Any fatty acid anion with a chain length of less than C6." [] synonym: "short-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:26666 [Term] id: CHEBI:31011 name: valerate alt_id: CHEBI:14751 alt_id: CHEBI:25890 def: "The conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals." [] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10023-74-2 "CAS Registry Number" xref: Gmelin:325619 "Gmelin Registry Number" xref: Beilstein:3903735 "Beilstein Registry Number" xref: CiteXplore:18783570 "PubMed citation" xref: CiteXplore:17314444 "PubMed citation" is_a: CHEBI:58951 is_a: CHEBI:58954 relationship: is_conjugate_base_of CHEBI:17418 [Term] id: CHEBI:25350 name: mevalonate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group." [] synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mevalonate anion" RELATED [ChEBI:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4383181 "Reaxys Registry Number" xref: Beilstein:4383181 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:25351 relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:36059 [Term] id: CHEBI:36464 name: (R)-mevalonate alt_id: CHEBI:18690 alt_id: CHEBI:43870 alt_id: CHEBI:11005 def: "A mevalonate that has formula C6H11O4." [] synonym: "(R)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "(3R)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18790 relationship: is_conjugate_base_of CHEBI:17710 is_a: CHEBI:25350 [Term] id: CHEBI:18790 name: (S)-mevalonate def: "A mevalonate that has formula C6H11O4." [] synonym: "(S)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "(3S)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" xref: Beilstein:6191681 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28880 is_a: CHEBI:25350 relationship: is_enantiomer_of CHEBI:36464 [Term] id: CHEBI:16230 name: 5-hydroxypentanoate alt_id: CHEBI:2080 alt_id: CHEBI:20592 alt_id: CHEBI:12140 def: "A hydroxy monocarboxylic acid anion that has formula C5H9O3." [] synonym: "5-hydroxyvalerate" RELATED [ChEBI:] synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxypentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02804 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:45564 [Term] id: CHEBI:16594 name: 2,4-diaminopentanoate alt_id: CHEBI:19343 alt_id: CHEBI:11436 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:904 [Term] id: CHEBI:15601 name: (2R,4S)-2,4-diaminopentanoate alt_id: CHEBI:10863 alt_id: CHEBI:12897 alt_id: CHEBI:21103 def: "A 2,4-diaminopentanoate that has formula C5H11N2O2." [] synonym: "(2R,4S)-2,4-diaminovalerate" RELATED [ChEBI:] synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,4-diaminopentanoate" RELATED [ChEBI:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:16594 relationship: is_conjugate_base_of CHEBI:4280 [Term] id: CHEBI:32964 name: ornithinate alt_id: CHEBI:19370 alt_id: CHEBI:11448 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine anion" RELATED [JCBN:] synonym: "2,5-diaminopentanoate" RELATED [UniProt:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1242186 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18257 [Term] id: CHEBI:46914 name: L-ornithinate def: "An ornithinate that has formula C5H11N2O2." [] synonym: "(2S)-2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine anion" RELATED [JCBN:] synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327281 "Gmelin Registry Number" is_a: CHEBI:32964 relationship: is_conjugate_base_of CHEBI:15729 is_a: CHEBI:59814 [Term] id: CHEBI:57722 name: N(2),N(5)-dibenzoyl-L-ornithinate def: "The conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3." [] synonym: "N(2),N(5)-dibenzoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(5)-dibenzoyl-L-ornithinate anion" RELATED [ChEBI:] synonym: "(2S)-2,5-bis(benzoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTRBNFOLBJWRAO-INIZCTEOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6096662 "Beilstein Registry Number" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:21806 relationship: has_functional_parent CHEBI:46914 [Term] id: CHEBI:11022 name: (S)-4-amino-5-oxopentanoate def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "(4S)-4-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](N)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15757 relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35757 [Term] id: CHEBI:49258 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoate def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:27512 [Term] id: CHEBI:55535 name: (R)-2-hydroxy-4-methylpentanoate def: "The anion of (R)-2-hydroxy-4-methylpentanoic acid." [] synonym: "(2R)-2-hydroxy-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5245806 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:55534 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:55537 name: (2R,3S)-2-hydroxy-3-methylpentanoate def: "The conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILPIWOPNGRASR-CRCLSJGQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904182 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:55536 [Term] id: CHEBI:57563 name: 2-amino-4-oxopentanoic acid zwitterion def: "Zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group." [] synonym: "2-ammonio-4-oxopentanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCHWTCTBHQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15914 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:60654 name: valproate def: "A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid." [] synonym: "2-propylvalerate" RELATED [ChEBI:] synonym: "dipropylacetate" RELATED [ChEBI:] synonym: "2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O2" RELATED FORMULA [ChEBI:] synonym: "CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21167688 "PubMed citation" xref: CiteXplore:21161183 "PubMed citation" xref: CiteXplore:21472635 "PubMed citation" xref: CiteXplore:21459656 "PubMed citation" xref: CiteXplore:21243535 "PubMed citation" xref: CiteXplore:21593515 "PubMed citation" xref: CiteXplore:21454832 "PubMed citation" xref: CiteXplore:8681902 "PubMed citation" xref: CiteXplore:21767635 "PubMed citation" xref: CiteXplore:16012283 "PubMed citation" xref: CiteXplore:21629819 "PubMed citation" xref: CiteXplore:20633966 "PubMed citation" relationship: has_functional_parent CHEBI:31011 relationship: has_role CHEBI:35477 is_a: CHEBI:58956 [Term] id: CHEBI:17968 name: butyrate alt_id: CHEBI:22946 alt_id: CHEBI:13924 def: "A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group." [] synonym: "butyrate" EXACT [IUPAC:] synonym: "propanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC:] synonym: "1-propanecarboxylate" RELATED [ChEBI:] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "n-butyrate" RELATED [ChemIDplus:] synonym: "propylformate" RELATED [ChEBI:] synonym: "1-butyrate" RELATED [ChEBI:] synonym: "butanate" RELATED [ChEBI:] synonym: "butanoate" RELATED [ChEBI:] synonym: "1-butanoate" RELATED [ChEBI:] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-butanoate" RELATED [ChEBI:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324289 "Gmelin Registry Number" xref: ChemIDplus:461-55-2 "CAS Registry Number" xref: Reaxys:3601060 "Reaxys Registry Number" xref: CiteXplore:7496326 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: MetaCyc:BUTYRIC_ACID "MetaCyc" xref: Beilstein:3601060 "Beilstein Registry Number" xref: ChEBI:c0035 "UM-BBD compID" xref: ChEBI:C00246 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30772 is_a: CHEBI:58951 is_a: CHEBI:58954 relationship: has_role CHEBI:61115 [Term] id: CHEBI:20441 name: 4-(methylamino)butyrate def: "An aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid." [] synonym: "4-methylaminobutyrate" RELATED [UM-BBD:] synonym: "4-(N-methylamino)butyric acid" RELATED [ChEBI:] synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylaminobutyrate" RELATED [UM-BBD:] synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKCDAVWJLOAHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:1119-48-8 "CAS Registry Number" xref: UM-BBD:c0474 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:37755 is_a: CHEBI:60870 [Term] id: CHEBI:28340 name: L-2-aminobutyrate alt_id: CHEBI:18733 def: "A L-alpha-amino acid anion that has formula C4H8NO2." [] synonym: "(2S)-2-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" xref: Gmelin:958982 "Gmelin Registry Number" xref: Beilstein:4958536 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:35619 [Term] id: CHEBI:30566 name: gamma-aminobutyrate alt_id: CHEBI:11961 alt_id: CHEBI:20317 def: "An amino fatty acid anion that is the conjugate base of gamma-aminobutyric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "gamma-aminobutanoate" RELATED [ChEBI:] synonym: "4-aminobutanoic acid ion (1-)" RELATED [ChEBI:] synonym: "gamma-aminobutyrate anion" RELATED [ChEBI:] synonym: "4-Aminobutylate" RELATED [KEGG COMPOUND:] synonym: "4-Amino-butyrat" RELATED [ChEBI:] synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3536873 "Reaxys Registry Number" xref: Beilstein:3536873 "Beilstein Registry Number" xref: CiteXplore:12509893 "PubMed citation" xref: Gmelin:559138 "Gmelin Registry Number" xref: ChEBI:C00334 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:61007 relationship: is_conjugate_base_of CHEBI:16865 [Term] id: CHEBI:16244 name: 4-(trimethylammonio)butanoate alt_id: CHEBI:12047 alt_id: CHEBI:20484 def: "An amino-acid betaine that has formula C7H15NO2." [] synonym: "4-butyrobetaine" RELATED [ChemIDplus:] synonym: "gamma-butyrobetaine" RELATED [ChemIDplus:] synonym: "Actinine" RELATED [ChemIDplus:] synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycarnitine" RELATED [ChemIDplus:] synonym: "gamma-Butyrobetain" RELATED [ChemIDplus:] synonym: "butyrobetaine" RELATED [ChemIDplus:] synonym: "4-(N-trimethylamino)butyrate" RELATED [ChemIDplus:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3538300 "Beilstein Registry Number" xref: ChemIDplus:407-64-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:1941 relationship: has_functional_parent CHEBI:30566 [Term] id: CHEBI:16028 name: L-2,4-diaminobutyrate alt_id: CHEBI:21191 alt_id: CHEBI:13044 alt_id: CHEBI:13045 def: "An L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group." [] synonym: "L-2,4-diaminobutyrate(1-)" RELATED [ChEBI:] synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,4-diaminobutyrate anion" RELATED [ChEBI:] synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:48950 [Term] id: CHEBI:16724 name: 4-hydroxybutyrate alt_id: CHEBI:12006 alt_id: CHEBI:20401 def: "A C4, hydroxy fatty acid anion and the conjugate base of 4-hydroxybutyric acid." [] synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "GHB" RELATED [ChemIDplus:] synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "OCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903887 "Beilstein Registry Number" xref: Gmelin:1524032 "Gmelin Registry Number" xref: DrugBank:DB01440 "DrugBank" xref: ChEBI:c0022 "UM-BBD compID" xref: ChEBI:C00989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 is_a: CHEBI:58951 is_a: CHEBI:59835 relationship: is_conjugate_acid_of CHEBI:30830 [Term] id: CHEBI:11955 name: 4-amino-3-hydroxybutanoate def: "The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group." [] synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03678 "KEGG COMPOUND" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:16080 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:57630 [Term] id: CHEBI:17126 name: carnitine alt_id: CHEBI:13947 alt_id: CHEBI:23038 alt_id: CHEBI:20047 alt_id: CHEBI:11817 def: "An amino-acid betaine that has formula C7H15NO3." [] synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "carnitine" EXACT [UniProt:] synonym: "C7H15NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4315944 "Patent" xref: Patent:US4255449 "Patent" xref: Beilstein:1866665 "Beilstein Registry Number" xref: ChEBI:C00487 "KEGG COMPOUND" xref: ChemIDplus:461-06-3 "CAS Registry Number" is_a: CHEBI:33707 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:3424 [Term] id: CHEBI:11060 name: (S)-carnitine def: "A carnitine that has formula C7H15NO3." [] synonym: "(+)-Carnitine" RELATED [ChemIDplus:] synonym: "D-Carnitine" RELATED [KEGG COMPOUND:] synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "d-Carnitine" RELATED [ChemIDplus:] synonym: "Carnitine D-form" RELATED [ChemIDplus:] synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "(S)-carnitine" EXACT [UniProt:] synonym: "(3S)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4292316 "Beilstein Registry Number" xref: ChemIDplus:541-14-0 "CAS Registry Number" xref: ChEMBL:549258 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C15025 "KEGG COMPOUND" is_a: CHEBI:17126 relationship: is_enantiomer_of CHEBI:16347 is_a: CHEBI:3424 relationship: is_conjugate_base_of CHEBI:51453 [Term] id: CHEBI:53211 name: O-propanoyl-D-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (S)-configuration at the 3-position" [] synonym: "(3S)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137830 "Beilstein Registry Number" is_a: CHEBI:17387 relationship: has_functional_parent CHEBI:11060 [Term] id: CHEBI:16347 name: (R)-carnitine alt_id: CHEBI:13091 alt_id: CHEBI:21256 alt_id: CHEBI:6202 def: "A carnitine that has formula C7H15NO3." [] synonym: "Carnitor" RELATED BRAND_NAME [DrugBank:] synonym: "Carnitene" RELATED BRAND_NAME [ChEBI:] synonym: "(R)-carnitine" EXACT [UniProt:] synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carnicor" RELATED BRAND_NAME [ChEBI:] synonym: "(-)-Carnitine" RELATED [ChemIDplus:] synonym: "(-)-L-Carnitine" RELATED [ChemIDplus:] synonym: "Carnitine" RELATED [ChemIDplus:] synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "Levocarnitine" RELATED [ChemIDplus:] synonym: "Levocarnitine" RELATED [KEGG COMPOUND:] synonym: "Vitamin BT" RELATED [KEGG COMPOUND:] synonym: "L-Carnitine" RELATED [KEGG COMPOUND:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4292315 "Beilstein Registry Number" xref: Beilstein:5732837 "Beilstein Registry Number" xref: ChEMBL:281939 "ChEMBL COMPOUND" xref: KEGG COMPOUND:541-15-1 "CAS Registry Number" xref: Gmelin:1782973 "Gmelin Registry Number" xref: DrugBank:DB00583 "DrugBank" xref: ChemIDplus:541-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00318 "KEGG COMPOUND" is_a: CHEBI:17126 relationship: is_enantiomer_of CHEBI:11060 is_a: CHEBI:3424 relationship: is_conjugate_base_of CHEBI:39547 relationship: has_role CHEBI:35679 [Term] id: CHEBI:53210 name: O-propanoyl-L-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position." [] synonym: "(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "O-propanoyl-carnitine" RELATED [LIPID MAPS:] synonym: "(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Propanoylcarnitine" RELATED [ChemIDplus:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137831 "Beilstein Registry Number" xref: ChemIDplus:20064-19-1 "CAS Registry Number" xref: LIPID MAPS:LMFA07070005 "LIPID MAPS instance" is_a: CHEBI:17387 relationship: has_functional_parent CHEBI:16347 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:35480 [Term] id: CHEBI:17159 name: (R)-carnitinamide alt_id: CHEBI:21255 alt_id: CHEBI:6201 alt_id: CHEBI:13090 def: "A carnitinamide that has formula C7H17N2O2." [] synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-carnitinamide" EXACT [UniProt:] synonym: "L-Carnitinamide" RELATED [KEGG COMPOUND:] synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:5731415 "Beilstein Registry Number" xref: KEGG COMPOUND:C02290 "KEGG COMPOUND" is_a: CHEBI:48604 relationship: is_enantiomer_of CHEBI:50447 is_a: CHEBI:22475 relationship: has_functional_parent CHEBI:16347 [Term] id: CHEBI:17387 name: O-acylcarnitine alt_id: CHEBI:7673 alt_id: CHEBI:21940 alt_id: CHEBI:12712 relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 is_a: CHEBI:33308 [Term] id: CHEBI:57589 name: O-acetylcarnitine def: "An ammonium betaine arising from deprotonation of the carboxylic acid group of O-acetylcarnitinium. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids." [] synonym: "Acetylcarnitine" RELATED [ChemIDplus:] synonym: "R-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-O-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "O-Acetyl-L-carnitine" RELATED [ChemIDplus:] synonym: "(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-L-carnitine" RELATED [ChemIDplus:] synonym: "Acetyl-L-(-)-carnitine" RELATED [ChemIDplus:] synonym: "(-)-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "(R)-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-Carnitine acetyl ester" RELATED [ChemIDplus:] synonym: "C9H17NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3667658 "Beilstein Registry Number" xref: ChemIDplus:3040-38-8 "CAS Registry Number" xref: ChEMBL:1178496 "ChEMBL COMPOUND" is_a: CHEBI:17387 relationship: is_conjugate_base_of CHEBI:15960 is_a: CHEBI:35284 [Term] id: CHEBI:63874 name: O-(4,8-dimethylnonanoyl)carnitine def: "An O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent." [] synonym: "3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8-dimethylnonanoylcarnitine" RELATED [ChEBI:] synonym: "3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DDTDJDZHDFMZED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17387 [Term] id: CHEBI:18102 name: L-octanoylcarnitine alt_id: CHEBI:6279 alt_id: CHEBI:21366 alt_id: CHEBI:13147 def: "A O-acylcarnitine that has formula C15H29NO4." [] synonym: "(S)-octanoylcarnitine" RELATED [UniProt:] synonym: "(3S)-3-octanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Octanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "L-octanoyl-L-carnitine" RELATED [ChEBI:] synonym: "C15H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXTATJFJDMJMIY-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02838 "KEGG COMPOUND" is_a: CHEBI:17387 [Term] id: CHEBI:17490 name: L-palmitoylcarnitine alt_id: CHEBI:6281 alt_id: CHEBI:13150 alt_id: CHEBI:21369 def: "A O-acylcarnitine that has formula C23H45NO4." [] synonym: "(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-palmitoylcarnitine" RELATED [UniProt:] synonym: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC:] synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "L-palmitoyl-L-carnitine" RELATED [ChEBI:] synonym: "C23H45NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOMRRQXKHMYMOC-NRFANRHFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02990 "KEGG COMPOUND" xref: KEGG COMPOUND:18877-64-0 "CAS Registry Number" is_a: CHEBI:17387 [Term] id: CHEBI:21949 name: O-butanoyl-L-carnitine is_a: CHEBI:17387 [Term] id: CHEBI:28717 name: O-Decanoyl-L-carnitine alt_id: CHEBI:21951 alt_id: CHEBI:7681 is_a: CHEBI:17387 [Term] id: CHEBI:28867 name: O-propanoylcarnitine alt_id: CHEBI:7701 alt_id: CHEBI:21972 def: "An O-acylcarnitine compound having propanoyl as the acyl substituent." [] synonym: "3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionylcarnitine" RELATED [ChemIDplus:] synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "Propionyl carnitine" RELATED [ChemIDplus:] synonym: "O-Propionylcarnitine" RELATED [KEGG COMPOUND:] synonym: "O-Propanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "C10H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137829 "Beilstein Registry Number" xref: ChemIDplus:17298-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C03017 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17126 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:49110 is_a: CHEBI:17387 [Term] id: CHEBI:16758 name: 3-dehydrocarnitinium alt_id: CHEBI:1485 alt_id: CHEBI:11779 alt_id: CHEBI:19995 def: "Conjugate acid of 3-dehydrocarnitine having a protonated carboxy group." [] synonym: "3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [KEGG COMPOUND:] synonym: "3-Dehydrocarnitine" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [ChEBI:] synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10457-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C02636 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:57885 is_a: CHEBI:35267 [Term] id: CHEBI:10979 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid" [] synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate" EXACT [UniProt:] synonym: "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate" RELATED [KEGG COMPOUND:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILHUWWTCSDPAN-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17663 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 [Term] id: CHEBI:37054 name: 3-hydroxybutyrate def: "The conjugate base of 3-hydroxybutyric acid." [] synonym: "3-OH-butyrate" RELATED [ChEBI:] synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxybutanoate" RELATED [ChEBI:] synonym: "3-OH butyrate" RELATED [ChEBI:] synonym: "beta-hydroxy-n-butyrate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4127635 "Beilstein Registry Number" xref: Reaxys:4127635 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:20067 is_a: CHEBI:59835 [Term] id: CHEBI:11047 name: (S)-3-hydroxybutyrate def: "The conjugate base of (S)-3-hydroxybutyric acid." [] synonym: "(S)-3HB" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-2-methylpropanoate" RELATED [ChEBI:] synonym: "L-(+)-2-methylhydracrylate" RELATED [ChEBI:] synonym: "S3HB" RELATED [ChEBI:] synonym: "(S)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(3S)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxybutanoate" RELATED [UniProt:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19304817 "PubMed citation" xref: MetaCyc:CPD-1843 "MetaCyc" xref: CiteXplore:18461320 "PubMed citation" xref: Beilstein:4175317 "Beilstein Registry Number" xref: KEGG COMPOUND:C03197 "KEGG COMPOUND" xref: Reaxys:4175317 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17290 relationship: is_enantiomer_of CHEBI:10983 is_a: CHEBI:37054 [Term] id: CHEBI:10983 name: (R)-3-hydroxybutyrate def: "The conjugate base of (R)-3-hydroxybutyric acid." [] synonym: "D-3-hydroxybutyrate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-beta-hydroxybutyrate" RELATED [ChEBI:] synonym: "(R)-(-)-beta-hydroxybutyrate" RELATED [ChEBI:] synonym: "(R)-3-hydroxybutanoate" RELATED [UniProt:] synonym: "(R)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "3-D-hydroxybutyrate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19304817 "PubMed citation" xref: Beilstein:6114857 "Beilstein Registry Number" xref: MetaCyc:CPD-335 "MetaCyc" xref: KEGG COMPOUND:C01089 "KEGG COMPOUND" xref: Reaxys:6114857 "Reaxys Registry Number" relationship: is_enantiomer_of CHEBI:11047 relationship: is_conjugate_base_of CHEBI:17066 is_a: CHEBI:37054 [Term] id: CHEBI:11951 name: 4-acetamidobutanoate def: "A monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group." [] synonym: "N-acetyl-4-aminobutyrate" RELATED [MetaCyc:] synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-gamma-aminobutyrate" RELATED [MetaCyc:] synonym: "4-acetamidobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:4156831 "PubMed citation" xref: MetaCyc:CPD-35 "MetaCyc" xref: KEGG COMPOUND:C02946 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:17645 is_a: CHEBI:35757 [Term] id: CHEBI:11424 name: 2,3-dihydroxy-3-methylbutanoate def: "A hydroxy monocarboxylic acid anion that has formula C5H9O4." [] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:15689 [Term] id: CHEBI:49072 name: (R)-2,3-dihydroxy-3-methylbutanoate def: "A 2,3-dihydroxy-3-methylbutanoate that has formula C5H9O4." [] synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-isovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:11424 relationship: is_conjugate_base_of CHEBI:15684 [Term] id: CHEBI:55547 name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate def: "The conjugate base of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid" [] synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:55544 [Term] id: CHEBI:64552 name: 2-hydroxybutyrate def: "A hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group." [] synonym: "2-hydroxybutanoate" RELATED [ChEBI:] synonym: "alpha-hydroxybutyrate" RELATED [ChEBI:] synonym: "alpha-hydroxybutanoate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CCC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3661492 "Reaxys Registry Number" is_a: CHEBI:59835 relationship: has_functional_parent CHEBI:17968 [Term] id: CHEBI:48944 name: isobutyrate alt_id: CHEBI:11627 alt_id: CHEBI:25334 def: "A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group." [] synonym: "i-butyrate" RELATED [ChEBI:] synonym: "Isobutyrat" RELATED [ChEBI:] synonym: "isobutyric acid anion" RELATED [ChEBI:] synonym: "2-methylpropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "isobutanoate" RELATED [ChEBI:] synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "iPrCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "methylpropanoate" RELATED [ChEBI:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3903644 "Reaxys Registry Number" xref: NIST Chemistry WebBook:5711-69-3 "CAS Registry Number" xref: Gmelin:324364 "Gmelin Registry Number" xref: UM-BBD:c0383 "UM-BBD compID" xref: Beilstein:3903644 "Beilstein Registry Number" xref: ChemIDplus:5711-69-3 "CAS Registry Number" is_a: CHEBI:58951 is_a: CHEBI:58956 relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16135 [Term] id: CHEBI:19641 name: 2-hydroxyisobutyrate def: "A hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "alpha-hydroxy-alpha-methylpropanoate" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxyisobutyrate" RELATED [ChEBI:] synonym: "alpha-hydroxy-alpha-methylpropionate" RELATED [ChEBI:] synonym: "alpha-hydroxyisobutanoate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3903948 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:48944 relationship: is_conjugate_base_of CHEBI:50129 is_a: CHEBI:59835 [Term] id: CHEBI:48946 name: 2-methylbutyrate def: "A branched-chain saturated fatty acid anion that has formula C5H9O2." [] synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4127269 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:37070 is_a: CHEBI:58951 is_a: CHEBI:58956 [Term] id: CHEBI:48942 name: isovalerate def: "The conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle." [] synonym: "isovalerianate" RELATED [ChEBI:] synonym: "3-methyl-n-butyrate" RELATED [ChEBI:] synonym: "beta-methylbutyrate" RELATED [ChEBI:] synonym: "isopropylacetate" RELATED [ChEBI:] synonym: "isopentanoate" RELATED [ChEBI:] synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyrate" RELATED [ChEBI:] synonym: "delphinate" RELATED [ChEBI:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:773692 "Beilstein Registry Number" xref: CiteXplore:19138353 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28484 is_a: CHEBI:58951 is_a: CHEBI:58956 [Term] id: CHEBI:17272 name: propionate alt_id: CHEBI:14903 alt_id: CHEBI:26290 def: "The conjugate base of propionic acid; a key precursor in lipid biosynthesis." [] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudoacetate" RELATED [ChEBI:] synonym: "CH3-CH2-COO(-)" RELATED [IUPAC:] synonym: "EtCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "ethylformate" RELATED [ChEBI:] synonym: "methylacetate" RELATED [ChEBI:] synonym: "propanate" RELATED [ChEBI:] synonym: "ethanecarboxylate" RELATED [ChEBI:] synonym: "metacetonate" RELATED [ChEBI:] synonym: "propionate" EXACT [IUPAC:] synonym: "carboxylatoethane" RELATED [ChEBI:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72-03-7 "CAS Registry Number" xref: Beilstein:3587503 "Beilstein Registry Number" xref: NIST Chemistry WebBook:72-03-7 "CAS Registry Number" xref: CiteXplore:2647392 "PubMed citation" xref: CiteXplore:17951291 "PubMed citation" xref: Gmelin:1820 "Gmelin Registry Number" xref: CiteXplore:18375549 "PubMed citation" xref: ChEBI:c0277 "UM-BBD compID" xref: ChEBI:C00163 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30768 is_a: CHEBI:58951 is_a: CHEBI:58953 [Term] id: CHEBI:17000 name: tropate alt_id: CHEBI:15268 alt_id: CHEBI:27156 def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid." [] synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OCC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329096 "Gmelin Registry Number" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" xref: MetaCyc:TROPATE "MetaCyc" xref: KEGG COMPOUND:529-64-6 "CAS Registry Number" xref: ChEBI:C01456 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:30765 [Term] id: CHEBI:16510 name: 3-hydroxypropionate alt_id: CHEBI:20079 alt_id: CHEBI:11836 def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." [] synonym: "3-hydroxypropanoate" RELATED [UniProt:] synonym: "3-Hydroxypropionate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "OCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903725 "Beilstein Registry Number" xref: Gmelin:324424 "Gmelin Registry Number" xref: ChEBI:C01013 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:33404 [Term] id: CHEBI:24996 name: lactate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group." [] synonym: "2-hydroxypropionate" RELATED [ChemIDplus:] synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "MeCH(OH)CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01432 "KEGG COMPOUND" xref: NIST Chemistry WebBook:113-21-3 "CAS Registry Number" xref: Beilstein:3587719 "Beilstein Registry Number" xref: Gmelin:240074 "Gmelin Registry Number" xref: ChemIDplus:113-21-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:28358 is_a: CHEBI:36059 [Term] id: CHEBI:16004 name: (R)-lactate alt_id: CHEBI:18684 alt_id: CHEBI:11001 def: "An optically active form of lactate having (R)-configuration." [] synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lactate" RELATED [ChEBI:] synonym: "D-2-hydroxypropanoate" RELATED [ChEBI:] synonym: "D-2-hydroxypropionate" RELATED [ChEBI:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-LACTATE "MetaCyc" xref: Gmelin:362716 "Gmelin Registry Number" xref: Beilstein:4655978 "Beilstein Registry Number" xref: Reaxys:4655978 "Reaxys Registry Number" xref: ChEBI:C00256 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16651 relationship: is_conjugate_base_of CHEBI:42111 is_a: CHEBI:24996 [Term] id: CHEBI:15597 name: (2R)-2-O-phosphonato-3-sulfonatolactate(4-) alt_id: CHEBI:11648 def: "A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid." [] synonym: "(2R)-2-O-phosphonato-3-sulfonatolactate" RELATED [ChEBI:] synonym: "(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O9PS" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABHHUMGNFUZCZ-REOHCLBHSA-J" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16004 relationship: is_conjugate_base_of CHEBI:32896 is_a: CHEBI:61693 [Term] id: CHEBI:16651 name: (S)-lactate alt_id: CHEBI:18783 alt_id: CHEBI:12411 alt_id: CHEBI:11065 def: "An optically active form of lactate having (S)-configuration." [] synonym: "L-lactate" RELATED [UM-BBD:] synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4655977 "Beilstein Registry Number" xref: Gmelin:324523 "Gmelin Registry Number" xref: ChEBI:c0152 "UM-BBD compID" xref: ChEBI:C00186 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16004 relationship: is_conjugate_base_of CHEBI:422 is_a: CHEBI:24996 [Term] id: CHEBI:24773 name: 3-(imidazol-5-yl)lactate def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid." [] synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05568 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27487 relationship: has_functional_parent CHEBI:24996 is_a: CHEBI:36059 [Term] id: CHEBI:17282 name: 3-(indol-3-yl)lactate alt_id: CHEBI:14453 alt_id: CHEBI:5916 alt_id: CHEBI:24812 def: "A 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid." [] synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Indolelactate" RELATED [KEGG COMPOUND:] synonym: "indole-3-lactate" RELATED [ChEBI:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" is_a: CHEBI:58896 relationship: is_conjugate_base_of CHEBI:24813 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:27524 name: 3-(6-hydroxyindol-3-yl)lactate alt_id: CHEBI:2192 alt_id: CHEBI:20728 def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid." [] synonym: "6-hydroxyindole-3-lactate" RELATED [ChEBI:] synonym: "6-Hydroxyindolelactate" RELATED [KEGG COMPOUND:] synonym: "C11H10NO4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXYTCLWWRPFPW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:36665 is_a: CHEBI:36059 [Term] id: CHEBI:28580 name: 3-mercaptolactic acid alt_id: CHEBI:20102 alt_id: CHEBI:1572 def: "A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position." [] synonym: "(R)-2-hydroxy-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxy-3-sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(R)-3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "L-3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-mercaptolactic acid" RELATED [ChEBI:] synonym: "L-3-mercaptolactic acid" RELATED [ChEBI:] synonym: "C3H6O3S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLQOVQTWRIJPRE-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5727206 "Reaxys Registry Number" xref: KEGG COMPOUND:C05823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 is_a: CHEBI:17893 is_a: CHEBI:28358 [Term] id: CHEBI:36659 name: 3-(4-hydroxyphenyl)lactate alt_id: CHEBI:19932 alt_id: CHEBI:28403 alt_id: CHEBI:11726 alt_id: CHEBI:1117 alt_id: CHEBI:19598 def: "A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid." [] synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "p-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03672 "KEGG COMPOUND" xref: MetaCyc:4-HYDROXYPHENYLLACTATE "MetaCyc" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:17385 is_a: CHEBI:58896 [Term] id: CHEBI:10980 name: (R)-3-(4-hydroxyphenyl)lactate def: "A 3-(4-hydroxyphenyl)lactate that has formula C9H9O4." [] synonym: "(R)-3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-(4-hydroxyphenyl)lactate" EXACT [UniProt:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:36659 relationship: is_conjugate_base_of CHEBI:16003 [Term] id: CHEBI:8100 name: 3-phenyllactate def: "A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid." [] synonym: "2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3667177 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:25998 is_a: CHEBI:58896 [Term] id: CHEBI:11009 name: (R)-3-phenyllactate def: "A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid." [] synonym: "(R)-3-phenyllactate" EXACT [UniProt:] synonym: "(2R)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:8100 relationship: is_conjugate_base_of CHEBI:32978 relationship: is_enantiomer_of CHEBI:32979 is_a: CHEBI:58314 [Term] id: CHEBI:32979 name: (S)-3-phenyllactate def: "A (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid." [] synonym: "(2S)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5740554 "Beilstein Registry Number" xref: Reaxys:5740554 "Reaxys Registry Number" is_a: CHEBI:8100 relationship: is_enantiomer_of CHEBI:11009 relationship: is_conjugate_base_of CHEBI:43065 is_a: CHEBI:58123 [Term] id: CHEBI:57647 name: 3-(4-hydroxy-3,5-diiodophenyl)lactate def: "The conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3." [] synonym: "3-(4-hydroxy-3,5-diiodophenyl)lactate anion" RELATED [ChEBI:] synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6I2O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16122 is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:19315 name: 2,3-dihydroxy-2-methylpropanoate def: "A hydroxy monocarboxylic acid anion that has formula C4H7O4." [] synonym: "2,3-dihydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyrate" RELATED [ChEBI:] synonym: "2,3-Dihydroxy-2-methyl propionate" RELATED [UM-BBD:] synonym: "C4H7O4" RELATED FORMULA [UM-BBD:] synonym: "CC(O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGADNPLBVRLJGD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0521 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:36532 [Term] id: CHEBI:19960 name: 3-amino-3-(4-hydroxyphenyl)propanoate def: "A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group." [] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate anion" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate(1-)" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate anion" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate(1-)" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CC([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-232 "MetaCyc" relationship: is_conjugate_base_of CHEBI:16939 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:49095 [Term] id: CHEBI:16331 name: phloretate alt_id: CHEBI:14786 alt_id: CHEBI:19933 def: "A hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group." [] synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)propanate" RELATED [ChEBI:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1785227 "Gmelin Registry Number" xref: ChEBI:C01744 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:32980 [Term] id: CHEBI:16815 name: enol-phenylpyruvate alt_id: CHEBI:12811 alt_id: CHEBI:23912 def: "A hydroxy monocarboxylic acid anion that has formula C9H7O3." [] synonym: "enol-Phenylpyruvate" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxy-3-phenylpropenoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-phenylacrylate" RELATED [ChEBI:] synonym: "2-hydroxy-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEDGUGJNLNLJSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C02763 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:32815 is_a: CHEBI:36059 [Term] id: CHEBI:11805 name: 3-hydroxy-2-isobutyrate def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." [] synonym: "3-Hydroxy-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisobutyrate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18064 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:46951 name: 3-(2,3-dihydroxyphenyl)propanoate alt_id: CHEBI:19918 alt_id: CHEBI:11713 def: "The conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid." [] synonym: "2,3-Dihydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDSXQJWBGMRLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" xref: Beilstein:7374461 "Beilstein Registry Number" xref: ChEBI:c0423 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:18136 is_a: CHEBI:35757 [Term] id: CHEBI:46957 name: 3-(2-hydroxyphenyl)propanoate alt_id: CHEBI:14578 alt_id: CHEBI:11719 def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid." [] synonym: "3-(2-Hydroxyphenyl)propionate" RELATED [UM-BBD:] synonym: "melilotate" RELATED [MetaCyc:] synonym: "2-Hydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2-hydroxyphenyl)propanoate" EXACT [MetaCyc:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905812 "Beilstein Registry Number" xref: MetaCyc:MELILOTATE "MetaCyc" xref: Reaxys:3905812 "Reaxys Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" xref: UM-BBD:c0398 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16104 is_a: CHEBI:35757 [Term] id: CHEBI:49016 name: 3-(methylthio)propionate def: "The conjugate base of 3-(methylthio)propionic acid." [] synonym: "3-methylthiopropanoate" RELATED [ChEBI:] synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:2505673 "PubMed citation" xref: CiteXplore:3589145 "PubMed citation" xref: Beilstein:7125938 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:1438 is_a: CHEBI:59848 [Term] id: CHEBI:13043 name: 3-amino-L-alaninate def: "A 3-aminoalaninate that has formula C3H7N2O2." [] synonym: "3-amino-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3-diaminopropanoate" RELATED [UniProt:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16303 relationship: has_functional_parent CHEBI:32431 is_a: CHEBI:49983 [Term] id: CHEBI:55529 name: (R)-indole-3-lactate def: "The conjugate base of (R)-indole-3-lactic acid." [] synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-SNVBAGLBSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55528 is_a: CHEBI:36059 [Term] id: CHEBI:55531 name: (R)-3-(5-benzyloxyindol-3-yl)lactate def: "The conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid." [] synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUWWQOPSMGVQAG-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55530 is_a: CHEBI:36059 [Term] id: CHEBI:55533 name: (S)-3-fluorolactate def: "The conjugate base of (S)-3-fluorolactic acid." [] synonym: "(2S)-3-fluoro-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4FO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CF)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYIAUFVPRSSBGY-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55532 is_a: CHEBI:37143 is_a: CHEBI:36059 [Term] id: CHEBI:57738 name: 2-arylpropionate def: "A class of carboxylic acid anions of general formula RCHCH3C(=O)O(-) where R represents an aryl group." [] synonym: "2-arylpropionates" RELATED [ChEBI:] synonym: "C3H4O2R" RELATED FORMULA [ChEBI:] synonym: "CC([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16333 is_a: CHEBI:29067 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:58962 name: 3,4,5-trimethoxydihydrocinnamate def: "The conjugate base of 3,4,5-trimethoxydihydrocinnamic acid." [] synonym: "3-(3,4,5-trimethoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCC([O-])=O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:583580 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:63884 name: ethylammonium propionate def: "An organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine." [] synonym: "ethanaminium propionate" RELATED [SUBMITTER:] synonym: "ethanaminium propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2.C2H7N/c1-2-3(4)5;1-2-3/h2H2,1H3,(H,4,5);2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBBZUMDPZLYKIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:566789 relationship: has_part CHEBI:17272 [Term] id: CHEBI:62934 name: discadenine(1-) def: "An L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated." [] synonym: "discadenine anion" RELATED [ChEBI:] synonym: "C14H19N6O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15955 is_a: CHEBI:59203 is_a: CHEBI:58951 is_a: CHEBI:59814 [Term] id: CHEBI:32644 name: methioninate def: "A sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group." [] synonym: "methionine anion" RELATED [JCBN:] synonym: "met(-)" RELATED [IUPAC:] synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326565 "Gmelin Registry Number" xref: Beilstein:3937270 "Beilstein Registry Number" xref: Reaxys:3937270 "Reaxys Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16811 is_a: CHEBI:58951 is_a: CHEBI:61007 is_a: CHEBI:59848 is_a: CHEBI:63470 [Term] id: CHEBI:32637 name: D-methioninate def: "A methioninate that has formula C5H10NO2S." [] synonym: "D-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "D-methionine anion" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:720123 "Gmelin Registry Number" is_a: CHEBI:32644 relationship: is_conjugate_base_of CHEBI:16867 relationship: is_enantiomer_of CHEBI:32631 [Term] id: CHEBI:32631 name: L-methioninate def: "A methioninate that has formula C5H10NO2S." [] synonym: "L-methionine anion" RELATED [JCBN:] synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326566 "Gmelin Registry Number" xref: Beilstein:4740675 "Beilstein Registry Number" is_a: CHEBI:32644 relationship: is_conjugate_base_of CHEBI:16643 relationship: is_enantiomer_of CHEBI:32637 [Term] id: CHEBI:58953 name: saturated fatty acid anion def: "Any fatty acid anion in which there is no C-C unsaturation." [] synonym: "saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:58954 name: straight-chain saturated fatty acid anion def: "Any saturated fatty acid anion lacking a carbon side-chain." [] synonym: "straight-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:58953 relationship: is_conjugate_base_of CHEBI:39418 [Term] id: CHEBI:32362 name: heptanoate def: "The conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates." [] synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC:] synonym: "oenanthate" RELATED [ChEBI:] synonym: "n-heptanoate" RELATED [ChEBI:] synonym: "n-heptylate" RELATED [ChEBI:] synonym: "oenanthylate" RELATED [ChEBI:] synonym: "n-heptoate" RELATED [ChEBI:] synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "heptylate" RELATED [ChEBI:] synonym: "enanthate" RELATED [ChEBI:] synonym: "heptoate" RELATED [ChEBI:] synonym: "enanthylate" RELATED [ChEBI:] synonym: "1-hexanecarboxylate" RELATED [ChEBI:] synonym: "C7H13O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16141384 "PubMed citation" xref: Gmelin:327115 "Gmelin Registry Number" xref: ChemIDplus:7563-37-3 "CAS Registry Number" xref: Beilstein:3903940 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45571 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:17120 name: caproate alt_id: CHEBI:24569 alt_id: CHEBI:14398 def: "The conjugate base of caproic acid." [] synonym: "1-hexanoate" RELATED [ChEBI:] synonym: "butylacetate" RELATED [ChEBI:] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentanecarboxylate" RELATED [ChEBI:] synonym: "1-pentacarboxylate" RELATED [ChEBI:] synonym: "caproate" EXACT [ChEBI:] synonym: "n-caproate" RELATED [ChEBI:] synonym: "nPnCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "n-hexylate" RELATED [ChEBI:] synonym: "n-hexanoate" RELATED [ChEBI:] synonym: "hexylate" RELATED [ChEBI:] synonym: "capronate" RELATED [ChEBI:] synonym: "n-hexoate" RELATED [ChEBI:] synonym: "1-pentanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC:] synonym: "hexoate" RELATED [ChEBI:] synonym: "pentylformate" RELATED [ChEBI:] synonym: "C6H11O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326340 "Gmelin Registry Number" xref: Beilstein:3601453 "Beilstein Registry Number" xref: Beilstein:151-33-7 "CAS Registry Number" xref: ChEBI:C01585 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30776 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:32396 name: 6-aminohexanoate alt_id: CHEBI:20703 alt_id: CHEBI:12206 def: "The conjugate base of 6-aminohexanoic acid." [] synonym: "6-amino-n-caproate" RELATED [UM-BBD:] synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4373415 "Beilstein Registry Number" xref: UM-BBD:60-32-2 "CAS Registry Number" xref: ChEBI:C02378 "KEGG COMPOUND" xref: ChEBI:c0433 "UM-BBD compID" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:57826 relationship: is_conjugate_base_of CHEBI:16586 is_a: CHEBI:37022 [Term] id: CHEBI:17125 name: 6-acetamido-3-aminohexanoate alt_id: CHEBI:19962 alt_id: CHEBI:12202 alt_id: CHEBI:20691 def: "An organic anion that has formula C8H15N2O3." [] synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:2164 is_a: CHEBI:25696 [Term] id: CHEBI:21203 name: L-2-aminohexanoate def: "A L-alpha-amino acid anion that has formula C6H12NO2." [] synonym: "(S)-2-aminohexanoate" RELATED [ChEBI:] synonym: "L-2-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" xref: Gmelin:2380914 "Gmelin Registry Number" xref: Beilstein:4964325 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18347 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59814 [Term] id: CHEBI:16780 name: N-(6-aminohexanoyl)-6-aminohexanoate alt_id: CHEBI:21473 alt_id: CHEBI:12433 alt_id: CHEBI:7092 def: "A carboxylic acid anion that has formula C12H23N2O3." [] synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(6-aminohexanoyl)amino]hexanoate" RELATED [IUPAC:] synonym: "N-(6-Aminohexanoyl)-6-aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "C12H23N2O3" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:49255 is_a: CHEBI:29067 [Term] id: CHEBI:21282 name: (3S,5S)-3,5-diaminohexanoate def: "A diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group." [] synonym: "L-erythro-3,5-diaminocaproate" RELATED [ChEBI:] synonym: "(3S,5S)-3,5-diaminocaproate" RELATED [ChEBI:] synonym: "(3S,5S)-3,5-diaminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythro-3,5-diaminohexanoate" RELATED [ChEBI:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C[C@H](N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59561 relationship: is_conjugate_base_of CHEBI:15616 [Term] id: CHEBI:20070 name: 3-hydroxyhexanoate def: "A hydroxy monocarboxylic acid anion that has formula C6H11O3." [] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:37035 [Term] id: CHEBI:32383 name: 6-hydroxyhexanoate alt_id: CHEBI:20727 alt_id: CHEBI:12217 def: "A hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "5-hydroxypentanecarboxylate" RELATED [ChEBI:] synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:1191-25-9 "CAS Registry Number" xref: Beilstein:3661830 "Beilstein Registry Number" xref: CiteXplore:6630146 "PubMed citation" xref: UM-BBD:c0013 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:17869 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59835 is_a: CHEBI:59558 [Term] id: CHEBI:1010 name: 2-amino-5-oxohexanoate def: "An alpha-amino-acid anion that has formula C6H10NO3." [] synonym: "2-amino-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSIJECNNZVKMJG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05825 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:19450 [Term] id: CHEBI:37030 name: 3-oxohexanoate def: "A carboxylic acid anion that has formula C6H9O3." [] synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:29067 [Term] id: CHEBI:18262 name: laurate alt_id: CHEBI:23863 alt_id: CHEBI:14187 def: "The conjugate base of lauric acid; major species at pH 7.3." [] synonym: "duodecylate" RELATED [ChEBI:] synonym: "undecane-1-carboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC:] synonym: "laurostearate" RELATED [ChEBI:] synonym: "n-dodecanoate" RELATED [ChEBI:] synonym: "vulvate" RELATED [ChEBI:] synonym: "duodecyclate" RELATED [ChEBI:] synonym: "C12 fatty acid anion" RELATED [ChEBI:] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-undecanecarboxylate" RELATED [ChEBI:] synonym: "dodecylate" RELATED [ChEBI:] synonym: "dodecoate" RELATED [ChEBI:] synonym: "C12H23O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:333430 "Gmelin Registry Number" xref: Beilstein:3588839 "Beilstein Registry Number" xref: ChEBI:C02679 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30805 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:32361 name: nonanoate def: "The conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity." [] synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonate" RELATED [ChEBI:] synonym: "1-nonanoate" RELATED [ChEBI:] synonym: "nonoate" RELATED [ChEBI:] synonym: "nonylate" RELATED [ChEBI:] synonym: "n-nonanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC:] synonym: "1-octanecarboxylate" RELATED [ChEBI:] synonym: "pergonate" RELATED [ChEBI:] synonym: "pelargate" RELATED [ChEBI:] synonym: "C9H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904165 "Beilstein Registry Number" xref: Gmelin:329987 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29019 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:17830 name: 7,8-diaminononanoate alt_id: CHEBI:20765 alt_id: CHEBI:12242 def: "An amino-acid anion that has formula C9H19N2O2." [] synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(N)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32361 relationship: is_conjugate_base_of CHEBI:2247 is_a: CHEBI:37022 [Term] id: CHEBI:55540 name: (R)-2-hydroxynonanoate def: "The anion of (R)-2-hydroxynonanoic acid." [] synonym: "(2R)-2-hydroxynonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJFTHOOADNOOS-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:32361 relationship: is_conjugate_base_of CHEBI:55538 [Term] id: CHEBI:25646 name: caprylate def: "A straight-chain saturated fatty acid anion that is the conjugate base of caprylic acid; believed to block adipogenesis." [] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "octylate" RELATED [ChEBI:] synonym: "octanoate" RELATED [UniProt:] synonym: "n-caprylate" RELATED [ChEBI:] synonym: "n-octoate" RELATED [ChEBI:] synonym: "n-octylate" RELATED [ChEBI:] synonym: "n-octanoate" RELATED [ChEBI:] synonym: "octanoate" RELATED [ChemIDplus:] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI:] synonym: "1-heptanecarboxylate" RELATED [ChEBI:] synonym: "C8H15O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0047 "UM-BBD compID" xref: Beilstein:3588079 "Beilstein Registry Number" xref: CiteXplore:11983812 "PubMed citation" xref: Gmelin:329219 "Gmelin Registry Number" xref: ChemIDplus:74-81-7 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:28837 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:15720 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoate alt_id: CHEBI:2326 alt_id: CHEBI:20807 alt_id: CHEBI:12265 def: "An organic anion that has formula C18H29O3." [] synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" RELATED [KEGG COMPOUND:] synonym: "OPC-8:0" RELATED [KEGG COMPOUND:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZXZFDKIRZBJEP-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04780 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25646 relationship: is_conjugate_base_of CHEBI:49265 is_a: CHEBI:25696 [Term] id: CHEBI:30313 name: lipoate alt_id: CHEBI:25056 alt_id: CHEBI:14519 def: "The conjugate base of lipoic acid; major species at pH 7.3." [] synonym: "6-thioctate" RELATED [ChEBI:] synonym: "5-[3-(1,2-dithiolanyl)]pentanoate" RELATED [ChEBI:] synonym: "5-[1,2]Dithiolan-3-yl-pentanoate" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-pentanoate" RELATED [ChEBI:] synonym: "thioctate" RELATED [ChEBI:] synonym: "6,8-thiotate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "liponate" RELATED [ChEBI:] synonym: "6-thiotate" RELATED [ChEBI:] synonym: "6,8-thioctate" RELATED [ChEBI:] synonym: "5-(dithiolan-3-yl)valerate" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-valerate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)valerate" RELATED [ChEBI:] synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2110645 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16494 relationship: has_functional_parent CHEBI:25646 is_a: CHEBI:59848 [Term] id: CHEBI:30316 name: dihydrolipoate alt_id: CHEBI:14154 alt_id: CHEBI:23751 def: "The conjugate base of dihydrolipoic acid." [] synonym: "6,8-dimercaptooctanoate" RELATED [ChEBI:] synonym: "6,8-bis-sulfanyloctanoate" RELATED [ChEBI:] synonym: "dihydro-alpha-lipoate" RELATED [ChEBI:] synonym: "dihydrolipoate" EXACT [UniProt:] synonym: "6,8-dihydrothioctate" RELATED [ChEBI:] synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:603189 "Gmelin Registry Number" xref: CiteXplore:1345759 "PubMed citation" relationship: has_functional_parent CHEBI:25646 is_a: CHEBI:29067 is_a: CHEBI:59914 relationship: is_conjugate_base_of CHEBI:18047 [Term] id: CHEBI:64223 name: 6-hydroxy-3,7-dimethyloctanoate def: "A hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "6-hydroxy-3,7-dimethyloctanoate" EXACT [UniProt:] synonym: "6-hydroxy-3,7-dimethyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)CCC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" xref: SUBMITTER:6-Hydroxy-37-dimethyloctanoate "MetaCyc" is_a: CHEBI:59835 relationship: has_functional_parent CHEBI:25646 relationship: is_conjugate_base_of CHEBI:50451 [Term] id: CHEBI:64221 name: (3R,6S)-6-hydroxy-3,7-dimethyloctanoate def: "A hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(3R,6S)-6-hydroxy-3,7-dimethyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-BDAKNGLRSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" relationship: is_conjugate_base_of CHEBI:64265 is_a: CHEBI:64223 [Term] id: CHEBI:64222 name: (3S,6R)-6-hydroxy-3,7-dimethyloctanoate def: "A hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(3S,6R)-6-hydroxy-3,7-dimethyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)CC[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-DTWKUNHWSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" relationship: is_conjugate_base_of CHEBI:64269 is_a: CHEBI:64223 [Term] id: CHEBI:32369 name: undecanoate def: "The conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3." [] synonym: "hendecanoate" RELATED [ChEBI:] synonym: "undecylate" RELATED [ChEBI:] synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-undecanoate" RELATED [ChEBI:] synonym: "n-undecylate" RELATED [ChEBI:] synonym: "undecoate" RELATED [ChEBI:] synonym: "1-decanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC:] synonym: "n-undecoate" RELATED [ChEBI:] synonym: "C11H21O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1619029 "PubMed citation" xref: CiteXplore:7711892 "PubMed citation" xref: Beilstein:3904444 "Beilstein Registry Number" xref: CiteXplore:18852533 "PubMed citation" xref: Gmelin:331364 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:32368 is_a: CHEBI:59558 is_a: CHEBI:58954 [Term] id: CHEBI:45630 name: 4-oxopentanoic acid alt_id: CHEBI:45628 alt_id: CHEBI:39149 def: "An oxopentanoic acid with the oxo group in the 4-position." [] synonym: "gamma-ketovaleric acid" RELATED [ChEBI:] synonym: "levulic acid" RELATED [ChEBI:] synonym: "Levulinsaeure" RELATED [ChEBI:] synonym: "LAEVULINIC ACID" RELATED [PDBeChem:] synonym: "4-oxovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-ketovaleric acid" RELATED [ChemIDplus:] synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetylpropionic acid" RELATED [ChemIDplus:] synonym: "levulinic acid" RELATED [ChemIDplus:] synonym: "beta-acetylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-ketovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "3-ketobutane-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "Laevulinsaeure" RELATED [ChEBI:] synonym: "LEVA" RELATED [ChemIDplus:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060006 "LIPID MAPS instance" xref: Reaxys:506796 "Reaxys Registry Number" xref: ChEMBL:798281 "ChEMBL COMPOUND" xref: PDBeChem:SHF "PDBeChem" xref: Beilstein:506796 "Beilstein Registry Number" xref: ChemIDplus:123-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:123-76-2 "CAS Registry Number" xref: Gmelin:164703 "Gmelin Registry Number" is_a: CHEBI:58954 is_a: CHEBI:25799 relationship: is_conjugate_acid_of CHEBI:39150 [Term] id: CHEBI:17549 name: 5-aminolevulinic acid alt_id: CHEBI:2034 alt_id: CHEBI:20547 def: "The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group." [] synonym: "dALA" RELATED [ChEBI:] synonym: "delta-ALA" RELATED [ChEBI:] synonym: "5-ALA" RELATED [ChEBI:] synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminolevulinic acid" RELATED [ChemIDplus:] synonym: "delta-aminolevulinic acid" RELATED [ChemIDplus:] synonym: "5-Aminolevulinate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-4-oxovaleric acid" RELATED [KEGG COMPOUND:] synonym: "5-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00855 "DrugBank" xref: KEGG DRUG:D07567 "KEGG DRUG" xref: Beilstein:1759139 "Beilstein Registry Number" xref: Wikipedia:Aminolevulinic_Acid "Wikipedia" xref: ChEMBL:120917 "ChEMBL COMPOUND" xref: KEGG COMPOUND:106-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C00430 "KEGG COMPOUND" xref: ChemIDplus:106-60-5 "CAS Registry Number" is_a: CHEBI:35931 is_a: CHEBI:35950 relationship: is_conjugate_acid_of CHEBI:12109 relationship: has_functional_parent CHEBI:45630 relationship: is_tautomer_of CHEBI:356416 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:50266 [Term] id: CHEBI:724125 name: methyl 5-aminolevulinate def: "The methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." [] synonym: "aminolevulinic acid methyl ester" RELATED [ChemIDplus:] synonym: "methyl delta-aminolevulinate" RELATED [ChEBI:] synonym: "Methyl aminolevulinate" RELATED [ChEMBL:] synonym: "methyl 5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminolevulinic acid methyl ester" RELATED [ChemIDplus:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YUUAYBAIHCDHHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5921212 "Reaxys Registry Number" xref: ChemIDplus:33320-16-0 "CAS Registry Number" xref: DrugBank:DB00992 "DrugBank" xref: KEGG DRUG:D08204 "KEGG DRUG" xref: Wikipedia:Methyl_Aminolevulinate "Wikipedia" xref: KEGG DRUG:33320-16-0 "CAS Registry Number" is_a: CHEBI:60638 relationship: has_functional_parent CHEBI:17549 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50177 [Term] id: CHEBI:58956 name: branched-chain saturated fatty acid anion def: "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:58955 is_a: CHEBI:58953 relationship: is_conjugate_base_of CHEBI:39417 [Term] id: CHEBI:58955 name: branched-chain fatty acid anion def: "Any fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:35819 [Term] id: CHEBI:64224 name: 6-hydroxy-3-isopropenylheptanoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one." [] synonym: "6-hydroxy-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-3-isopropenylheptanoate" EXACT [UniProt:] synonym: "6-hydroxy-3-isopropenylheptanoate(1-)" RELATED [ChEBI:] synonym: "C10H17O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC(CC([O-])=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" xref: SUBMITTER:6-Hydroxy-3-isopropenylheptanoates "MetaCyc" relationship: is_conjugate_base_of CHEBI:50452 is_a: CHEBI:59835 is_a: CHEBI:58955 [Term] id: CHEBI:64225 name: (3R,6R)-6-hydroxy-3-isopropenylheptanoate def: "An optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one." [] synonym: "(3R,6R)-6-hydroxy-3-isopropenylheptanoate(1-)" RELATED [ChEBI:] synonym: "(3R,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,6R)-6-hydroxy-3-isopropenylheptanoate" EXACT [UniProt:] synonym: "C10H17O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-RKDXNWHRSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" xref: SUBMITTER:CPD-10047 "MetaCyc" is_a: CHEBI:64224 relationship: is_conjugate_base_of CHEBI:64247 [Term] id: CHEBI:64226 name: (3S,6R)-6-hydroxy-3-isopropenylheptanoate def: "An optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one." [] synonym: "(3S,6R)-6-hydroxy-3-isopropenylheptanoate(1-)" RELATED [ChEBI:] synonym: "(3S,6R)-6-hydroxy-3-isopropenylheptanoate" EXACT [UniProt:] synonym: "(3S,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-BDAKNGLRSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11157238 "PubMed citation" xref: SUBMITTER:CPD-10065 "MetaCyc" is_a: CHEBI:64224 relationship: is_conjugate_base_of CHEBI:64249 [Term] id: CHEBI:59558 name: medium-chain fatty acid anion def: "A fatty acid anion resulting from the deprotonation of the carboxylic acid moiety of a medium-chain fatty acid." [] synonym: "medium-chain fatty acid anions" RELATED [ChEBI:] synonym: "medium-chain FA anions" RELATED [ChEBI:] synonym: "MCFA anions" RELATED [ChEBI:] synonym: "MCFA anion" RELATED [ChEBI:] synonym: "medium-chain FA anion" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59554 [Term] id: CHEBI:27689 name: caprate alt_id: CHEBI:125804 alt_id: CHEBI:23570 def: "The conjugate base of decanoic acid." [] synonym: "n-decanoate" RELATED [ChEBI:] synonym: "1-nonanecarboxylate" RELATED [ChEBI:] synonym: "nC9H19CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "n-caprate" RELATED [ChEBI:] synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC:] synonym: "caprinate" RELATED [ChEBI:] synonym: "n-decylate" RELATED [ChEBI:] synonym: "caprynate" RELATED [ChEBI:] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "decanoic acid anion" RELATED [ChEBI:] synonym: "decoate" RELATED [ChEBI:] synonym: "decylate" RELATED [ChEBI:] synonym: "n-decoate" RELATED [ChEBI:] synonym: "C10H19O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3617 "MetaCyc" xref: Beilstein:3538146 "Beilstein Registry Number" xref: Reaxys:3538146 "Reaxys Registry Number" xref: Gmelin:330643 "Gmelin Registry Number" xref: ChEBI:C01571 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30813 is_a: CHEBI:59558 [Term] id: CHEBI:33161 name: cis-obtusilate def: "A medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "dec-4c-enoate" RELATED [ChEBI:] synonym: "(Z)-4-decenoate" RELATED [ChEBI:] synonym: "cis-Delta(4)-decenoate" RELATED [ChEBI:] synonym: "cis-4-decenoate" RELATED [ChEBI:] synonym: "(4Z)-dec-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZKQTCECFWKBN-SREVYHEPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32380 is_a: CHEBI:59203 is_a: CHEBI:59558 [Term] id: CHEBI:59835 name: hydroxy fatty acid anion def: "The conjugate base of any hydroxy fatty acid, formed by deprotonation of the carboxylic acid moiety." [] synonym: "OH-FA-anions" RELATED [ChEBI:] synonym: "OH-fatty acid anion" RELATED [ChEBI:] synonym: "OH-FA anion" RELATED [ChEBI:] synonym: "OH-fatty acid anions" RELATED [ChEBI:] synonym: "hydroxy fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 is_a: CHEBI:36059 [Term] id: CHEBI:11305 name: 10-hydroxycaprate def: "The conjugate base of 10-hydroxycapric acid." [] synonym: "omega-hydroxycaprate" RELATED [ChEBI:] synonym: "omega-hydroxydecanoate" RELATED [ChEBI:] synonym: "10-hydroxydecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:10-HYDROXYDECANOATE "MetaCyc" xref: Beilstein:4800124 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17409 is_a: CHEBI:59835 [Term] id: CHEBI:36204 name: 12-hydroxylaurate def: "The conjugate base of 12-hydroxylauric acid." [] synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-hydroxydodecanoate" RELATED [ChEBI:] synonym: "12-OH laurate" RELATED [ChEBI:] synonym: "omega-OH dodecanoate" RELATED [ChEBI:] synonym: "12-OH dodecanoate" RELATED [ChEBI:] synonym: "omega-hydroxy laurate" RELATED [ChEBI:] synonym: "C12H23O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4801712 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:39567 is_a: CHEBI:59835 [Term] id: CHEBI:58797 name: (9S,10S)-9,10-dihydroxyoctadecanoate def: "Conjugate base of (9S,10S)-9,10-dihydroxyoctadecanoic acid." [] synonym: "(9S,10S)-9,10-dihydroxystearate" RELATED [ChEBI:] synonym: "(9S,10S)-9,10-dihydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49254 is_a: CHEBI:36059 is_a: CHEBI:59835 [Term] id: CHEBI:37319 name: 2-hydroxypenta-2,4-dienoate def: "The conjugate base of 2-hydroxypenta-2,4-dienoic acid." [] synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxypenta-2,4-dienoate" EXACT [UniProt:] synonym: "2-Hydroxy-2,4-pentadienoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:37322 relationship: is_conjugate_base_of CHEBI:18355 relationship: is_tautomer_of CHEBI:11641 is_a: CHEBI:59835 [Term] id: CHEBI:60886 name: (2E)-2-hydroxypenta-2,4-dienoate def: "A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry." [] synonym: "cis-2-hydroxypenta-2,4-dienoate" RELATED [ChEBI:] synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT [UniProt:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C=C)=C(/O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-ONEGZZNKSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-6761 "MetaCyc" is_a: CHEBI:59835 is_a: CHEBI:37319 relationship: is_conjugate_base_of CHEBI:1113 [Term] id: CHEBI:58386 name: (S)-2-hydroxystearate def: "A hydroxy fatty acid anion that is the conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(S)-2-hydroxyoctadecanoate" RELATED [ChEBI:] synonym: "(S)-2-hydroxystearate anion" RELATED [ChEBI:] synonym: "(S)-2-hydroxyoctadecanoate anion" RELATED [ChEBI:] synonym: "(S)-2-hydroxystearate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-KRWDZBQOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18129 is_a: CHEBI:59835 [Term] id: CHEBI:62638 name: (S)-3-hydroxyisobutyrate alt_id: CHEBI:398 def: "The hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid." [] synonym: "(S)-3-hydroxyisobutyrate" EXACT [UniProt:] synonym: "(S)-3-hydroxy-2-methylpropanoate" RELATED [SUBMITTER:] synonym: "(2S)-3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12175 "MetaCyc" xref: KEGG COMPOUND:C06001 "KEGG COMPOUND" is_a: CHEBI:59835 relationship: is_conjugate_base_of CHEBI:37373 [Term] id: CHEBI:59836 name: oxo fatty acid anion def: "A fatty acid anion carrying one or more oxo substituents" [] synonym: "oxo-FA anion" RELATED [ChEBI:] synonym: "oxo-FA anions" RELATED [ChEBI:] synonym: "oxo fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:58022 name: 10-oxocaprate def: "The conjugate base of 10-oxocapric acid." [] synonym: "omega-oxocaprate" RELATED [ChEBI:] synonym: "10-oxodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-aldehydononanoate" RELATED [ChEBI:] synonym: "9-formylpelargonate" RELATED [ChEBI:] synonym: "9-formylnonanoate" RELATED [ChEBI:] synonym: "omega-oxodecanoate" RELATED [ChEBI:] synonym: "C10H17O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYURGFQVSMALOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02217 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17130 is_a: CHEBI:59836 [Term] id: CHEBI:59848 name: thia fatty acid anion def: "The conjugate base of any thia fatty acid, formed by deprotonation of the carboxylic acid moiety." [] synonym: "thia-fatty acid anions" RELATED [ChEBI:] synonym: "thia-fatty acid anion" RELATED [ChEBI:] synonym: "thia-FA anions" RELATED [ChEBI:] synonym: "thia fatty acid anions" RELATED [ChEBI:] synonym: "thia-FA anion" RELATED [ChEBI:] xref: CiteXplore:9030189 "PubMed citation" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59643 [Term] id: CHEBI:59914 name: thio fatty acid anion def: "The conjugate base of any thio fatty acid, formed by deprotonation of the carboxylic acid moiety." [] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59913 [Term] id: CHEBI:60870 name: aza fatty acid anion def: "A fatty acid anion obtained by deprotonation of the carboxy group of an aza fatty acid." [] synonym: "aza FA anions" RELATED [ChEBI:] synonym: "aza FA anion" RELATED [ChEBI:] synonym: "aza fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:60691 is_a: CHEBI:61008 [Term] id: CHEBI:61008 name: nitrogen-containing fatty acid anion def: "A fatty acid anion arising from deprotonation of the carboxylic acid group of any nitrogen-containing fatty acid." [] synonym: "N-containing fatty acid anions" RELATED [ChEBI:] synonym: "N-containing FA anions" RELATED [ChEBI:] synonym: "nitrogen-containing fatty acid anion" EXACT [ChEBI:] synonym: "N-containing FA anion" RELATED [ChEBI:] synonym: "nitrogen-containing FA anions" RELATED [ChEBI:] synonym: "nitrogen-containing FA anion" RELATED [ChEBI:] synonym: "nitrogen-containing fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:60690 [Term] id: CHEBI:61007 name: amino fatty acid anion def: "A nitrogen-containing fatty acid anion arising from deprotonation of the carboxy group of any amino fatty acid." [] synonym: "NH2-FA anion" RELATED [ChEBI:] synonym: "amino FA anions" RELATED [ChEBI:] synonym: "amino FA anion" RELATED [ChEBI:] synonym: "NH2-fatty acid anion" RELATED [ChEBI:] synonym: "amino fatty acid anions" RELATED [ChEBI:] synonym: "NH2-fatty acid anions" RELATED [ChEBI:] synonym: "NH2-FA anions" RELATED [ChEBI:] is_a: CHEBI:61008 relationship: is_conjugate_base_of CHEBI:59650 is_a: CHEBI:37022 [Term] id: CHEBI:59203 name: straight-chain fatty acid anion def: "A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid." [] synonym: "straight-chain fatty acid anions" RELATED [ChEBI:] synonym: "straight-chain FA anions" RELATED [ChEBI:] synonym: "straight-chain FA anion" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59202 [Term] id: CHEBI:61413 name: oxa fatty acid anion def: "Any fatty acid anion in which oxygen replaces carbon as the divalent group -O- for the group -CH2." [] synonym: "ether fatty acid anion" RELATED [ChEBI:] synonym: "oxa FA anions" RELATED [ChEBI:] synonym: "ether fatty acid anions" RELATED [ChEBI:] synonym: "oxa FA anion" RELATED [ChEBI:] synonym: "oxa fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:62920 name: icosatetraenoate def: "A fatty acid anion that is the conjugate base of an icosatetraenoic acid." [] synonym: "icosatetranoate" RELATED [ChEBI:] synonym: "icosatetranoic acid anions" RELATED [ChEBI:] synonym: "icosatetranoic acid anion" RELATED [ChEBI:] synonym: "eicosatetranoic acid anion" RELATED [ChEBI:] synonym: "eicosatetraenoate" RELATED [ChEBI:] synonym: "eicosatetranoic acid anions" RELATED [ChEBI:] synonym: "eicosatetranoates" RELATED [ChEBI:] synonym: "icosatetranoates" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:36033 is_a: CHEBI:28868 [Term] id: CHEBI:64012 name: hydroperoxy fatty acid anion def: "A fatty acid anion that is the conjugate base of any hydroperoxy fatty acid, formed by deprotonation of the carboxylic acid moiety." [] synonym: "hydroperoxy fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:64009 [Term] id: CHEBI:37080 name: acrylate alt_id: CHEBI:13721 alt_id: CHEBI:35937 def: "A monocarboxylic acid anion that has formula C3H3O2." [] synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "acrylate" EXACT [UniProt:] synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propenoate" RELATED [ChemIDplus:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10344-93-1 "CAS Registry Number" xref: Gmelin:323518 "Gmelin Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: Beilstein:3931336 "Beilstein Registry Number" xref: UM-BBD:c0113 "UM-BBD compID" xref: Beilstein:3535778 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18308 [Term] id: CHEBI:59891 name: ureidoacrylate def: "The conjugate base of ureidoacrylic acid - major species at pH 7.3." [] synonym: "(Z)-3-ureido-2-propenoate" RELATED [SUBMITTER:] synonym: "(2Z)-3-(carbamoylamino)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-ureidoacrylate" RELATED [UniProt:] synonym: "ureidoacrylate anion" RELATED [ChEBI:] synonym: "C4H5N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSSVQWHYUVDDF-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:47857 relationship: has_functional_parent CHEBI:37080 relationship: is_conjugate_base_of CHEBI:59890 [Term] id: CHEBI:25218 name: methacrylate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid." [] synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "methacrylate anion" RELATED [ChEBI:] synonym: "methacrylate" EXACT [UM-BBD:] synonym: "methacrylate(1-)" RELATED [ChEBI:] synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18358-13-9 "CAS Registry Number" xref: UM-BBD:c0520 "UM-BBD compID" xref: Beilstein:3587577 "Beilstein Registry Number" xref: Reaxys:3587577 "Reaxys Registry Number" xref: Gmelin:324367 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:25219 relationship: has_functional_parent CHEBI:37080 is_a: CHEBI:35757 [Term] id: CHEBI:18021 name: phosphoenolpyruvate alt_id: CHEBI:26054 alt_id: CHEBI:14812 alt_id: CHEBI:8147 def: "A monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid." [] synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus:] synonym: "PHOSPHOENOLPYRUVATE" EXACT [PDBeChem:] synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN:] synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN:] synonym: "O-phosphono-enol-pyruvate" RELATED [CBN:] synonym: "phosphoenolpyruvate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "Phosphoenolpyruvate" EXACT [KEGG COMPOUND:] synonym: "C3H4O6P" RELATED FORMULA [ChemIDplus:] synonym: "OP(O)(=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3946007 "Reaxys Registry Number" xref: ChemIDplus:73-89-2 "CAS Registry Number" xref: PDBeChem:PEP "PDBeChem" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37080 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:44897 [Term] id: CHEBI:36056 name: furancarboxylate synonym: "furancarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16739 name: 2-furoate alt_id: CHEBI:19582 alt_id: CHEBI:11577 def: "A furancarboxylate that has formula C5H3O3." [] synonym: "furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1366018 "Beilstein Registry Number" xref: Gmelin:326316 "Gmelin Registry Number" xref: ChEBI:C01546 "KEGG COMPOUND" is_a: CHEBI:36056 relationship: is_conjugate_base_of CHEBI:30845 [Term] id: CHEBI:30847 name: 3-furoate def: "A furancarboxylate that has formula C5H3O3." [] synonym: "furan-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:675134 "Gmelin Registry Number" is_a: CHEBI:36056 relationship: is_conjugate_base_of CHEBI:30846 [Term] id: CHEBI:36059 name: hydroxy monocarboxylic acid anion def: "Any monocarboxylic acid anion carrying at least one hydroxy substituent." [] synonym: "hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "hydroxymonocarboxylic acid anion" RELATED [ChEBI:] synonym: "hydroxymonocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:24675 name: hydroxybenzoate def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] synonym: "hydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:36059 [Term] id: CHEBI:25388 name: monohydroxybenzoate synonym: "monohydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:16193 name: 3-hydroxybenzoate alt_id: CHEBI:11828 alt_id: CHEBI:20063 def: "A monohydroxybenzoate that has formula C7H5O3." [] synonym: "3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327380 "Gmelin Registry Number" xref: Beilstein:3904772 "Beilstein Registry Number" xref: UM-BBD:c0187 "UM-BBD compID" xref: ChEBI:C00587 "KEGG COMPOUND" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30764 [Term] id: CHEBI:27544 name: 3,5-dibromo-4-hydroxybenzoate alt_id: CHEBI:19897 alt_id: CHEBI:11705 def: "A monohydroxybenzoate that has formula C7H3Br2O3." [] synonym: "3,5-dibromo-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dibromo-4-hydroxy-benzoate" RELATED [UniProt:] synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:3337-62-0 "CAS Registry Number" xref: UM-BBD:c0509 "UM-BBD compID" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:1395 relationship: has_functional_parent CHEBI:19391 [Term] id: CHEBI:17879 name: 4-hydroxybenzoate alt_id: CHEBI:20397 alt_id: CHEBI:12003 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:456-23-5 "CAS Registry Number" xref: Beilstein:3589159 "Beilstein Registry Number" xref: Gmelin:326508 "Gmelin Registry Number" xref: ChEBI:C00156 "KEGG COMPOUND" xref: ChEBI:c0104 "UM-BBD compID" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30763 [Term] id: CHEBI:16632 name: vanillate alt_id: CHEBI:27277 alt_id: CHEBI:15301 alt_id: CHEBI:46315 def: "A methoxybenzoate that has formula C8H7O4." [] synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [PDBeChem:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6504377 "Beilstein Registry Number" xref: ChEBI:C06672 "KEGG COMPOUND" xref: ChEBI:c0194 "UM-BBD compID" xref: PDBeChem:VNL "PDBeChem" is_a: CHEBI:25236 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:30816 [Term] id: CHEBI:30762 name: salicylate alt_id: CHEBI:26595 alt_id: CHEBI:15061 def: "A monohydroxybenzoate that has formula C7H5O3." [] synonym: "o-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus:] synonym: "Salicylate" EXACT [KEGG COMPOUND:] synonym: "sal" RELATED [IUPAC:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63-36-5 "CAS Registry Number" xref: Beilstein:3605209 "Beilstein Registry Number" xref: Gmelin:3417 "Gmelin Registry Number" xref: ChEBI:c0043 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:16914 is_a: CHEBI:25388 [Term] id: CHEBI:20630 name: 5-sulfonatosalicylate is_a: CHEBI:36086 relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:20551 name: mesalaminate(1-) def: "A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group." [] synonym: "5-aminosalicylate(1-)" RELATED [ChEBI:] synonym: "5-aminosalicylate anion" RELATED [ChEBI:] synonym: "mesalaminate" RELATED [ChEBI:] synonym: "5-aminosalicylate" RELATED [ChEBI:] synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mesalaminate anion" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:] synonym: "Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0732 "UM-BBD compID" xref: Reaxys:8144503 "Reaxys Registry Number" xref: Beilstein:8144503 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:6775 is_a: CHEBI:24675 is_a: CHEBI:22494 [Term] id: CHEBI:36658 name: 6-methylsalicylate alt_id: CHEBI:19648 alt_id: CHEBI:12224 def: "A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid." [] synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:] synonym: "6-Methyl 2-hydroxybenzenecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:] synonym: "2,6-cresotate" RELATED [ChEBI:] synonym: "6-hydroxy-o-toluate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJMNOSIAGSZBM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" xref: Reaxys:10342326 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30762 is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:17637 [Term] id: CHEBI:13719 name: acetylsalicylate def: "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group." [] synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906821 "Beilstein Registry Number" xref: Reaxys:3906821 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:15365 is_a: CHEBI:22718 [Term] id: CHEBI:48884 name: azaheterocycle salicylate salt synonym: "azaheterocycle salicylate salt" EXACT [ChEBI:] synonym: "azaheterocycle salicylate salts" RELATED [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:30762 [Term] id: CHEBI:48883 name: physostigmine salicylate def: "An azaheterocycle salicylate salt that has formula C22H27N3O5." [] synonym: "Antilirium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27N3O5" RELATED FORMULA [ChEBI:] synonym: "C15H21N3O2.C7H6O3" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZOTZTANVBDFOF-PBCQUBLHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:300958 "ChEMBL COMPOUND" xref: KEGG DRUG:D02418 "KEGG DRUG" is_a: CHEBI:48884 relationship: has_part CHEBI:27953 [Term] id: CHEBI:34720 name: diphenhydramine salicylate def: "The salicylic acid salt of diphenhydramine." [] synonym: "Diphenhydramine salicylate" EXACT [KEGG COMPOUND:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RTSZUSOHOIFYSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14015 "KEGG COMPOUND" xref: DrugBank:DB01075 "DrugBank" xref: KEGG COMPOUND:7491-10-3 "CAS Registry Number" xref: KEGG DRUG:D02419 "KEGG DRUG" xref: ChemIDplus:7491-10-3 "CAS Registry Number" is_a: CHEBI:46850 relationship: has_part CHEBI:4636 relationship: has_part CHEBI:30762 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 [Term] id: CHEBI:61268 name: 5-nitrosalicylate def: "A monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid." [] synonym: "2-hydroxy-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-nitrosalicylate" EXACT [SUBMITTER:] synonym: "C7H4NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3908298 "Reaxys Registry Number" xref: SUBMITTER:CPD-12696 "MetaCyc" xref: SUBMITTER:20081004 "PubMed citation" is_a: CHEBI:30762 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:61281 [Term] id: CHEBI:1617 name: 4-hydroxy-3-octaprenylbenzoate def: "A monohydroxybenzoate that has formula C47H69O3." [] synonym: "3-Octaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H69O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=UTIBHEBNILDQKX-LQOKPSQISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:50116 [Term] id: CHEBI:53686 name: 3,5-dichloro-4-hydroxybenzoate def: "The conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1." [] synonym: "3,5-dichloro-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AULKDLUOQCUNOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:53685 [Term] id: CHEBI:60005 name: 3-amino-4-hydroxybenzoate def: "The conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3." [] synonym: "3-amino-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-4-hydroxybenzoate anion" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29476 is_a: CHEBI:25388 is_a: CHEBI:63473 [Term] id: CHEBI:63797 name: 3-hydroxy-4-methoxybenzoate def: "A monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group." [] synonym: "isovanillate" RELATED [ChEBI:] synonym: "3-hydroxy-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBKFGYZQBSGRHY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7813485 "PubMed citation" xref: CiteXplore:11327601 "PubMed citation" xref: Reaxys:6504382 "Reaxys Registry Number" xref: CiteXplore:1083208 "PubMed citation" xref: CiteXplore:16707678 "PubMed citation" is_a: CHEBI:25236 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:63798 [Term] id: CHEBI:63817 name: 4-acetamidosalicylate def: "An amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "N-acetyl-p-aminosalicyclate" RELATED [ChEBI:] synonym: "N-acetyl-4-aminosalicyclate" RELATED [ChEBI:] synonym: "4-acetamido-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidosalicylate(1-)" RELATED [ChEBI:] synonym: "C9H8NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(C([O-])=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTVSGCNBZPRBD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:61666 is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:63816 [Term] id: CHEBI:36084 name: dihydroxybenzoate synonym: "dihydroxybenzoates" RELATED [ChEBI:] synonym: "dihydroxybenzoate" EXACT [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:36647 name: 2,3-dihydroxy-p-cumate alt_id: CHEBI:11425 alt_id: CHEBI:19318 def: "A dihydroxybenzoate that has formula C10H11O4." [] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-4-isopropylbenzoate" RELATED [ChEBI:] synonym: "4-isopropyl-o-pyrocatechuate" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "C10H11O4" RELATED FORMULA [UM-BBD:] synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDLAGPONFNQMZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" xref: UM-BBD:c0380 "UM-BBD compID" is_a: CHEBI:36084 relationship: has_functional_parent CHEBI:25822 relationship: is_conjugate_base_of CHEBI:16725 [Term] id: CHEBI:36654 name: 2,3-dihydroxybenzoate alt_id: CHEBI:11427 alt_id: CHEBI:19319 def: "A dihydroxybenzoate that has formula C7H5O4." [] synonym: "2-pyrocatechuate" RELATED [ChEBI:] synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxysalicylate" RELATED [ChEBI:] synonym: "catechol-3-carboxylate" RELATED [ChEBI:] synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3666805 "Beilstein Registry Number" xref: ChEBI:C00196 "KEGG COMPOUND" xref: ChEBI:c0056 "UM-BBD compID" is_a: CHEBI:36084 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:18026 [Term] id: CHEBI:16162 name: o-orsellinate alt_id: CHEBI:11441 alt_id: CHEBI:14700 alt_id: CHEBI:25724 def: "A dihydroxybenzoate that has formula C8H7O4." [] synonym: "orsellinate" RELATED [UniProt:] synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKYESDOVDKZKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01839 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32807 is_a: CHEBI:36084 [Term] id: CHEBI:58044 name: 2,5-dihydroxybenzoate def: "The conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3." [] synonym: "2,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroquinonecarboxylate" RELATED [ChEBI:] synonym: "2,5-dihydroxybenzoate anion" RELATED [ChEBI:] synonym: "gentisate" RELATED [ChEBI:] synonym: "5-hydroxysalicylate" RELATED [ChEBI:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:490-80-2 "CAS Registry Number" xref: Reaxys:3906049 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17189 is_a: CHEBI:36084 [Term] id: CHEBI:58373 name: 3-hexaprenyl-4,5-dihydroxybenzoate def: "A dihydroxybenzoate where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position; major species at pH 7.3." [] synonym: "3-all-trans-hexaprenyl-4,5-dihydroxybenzoate" RELATED [UniProt:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoate anion" RELATED [ChEBI:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoate(1-)" RELATED [ChEBI:] synonym: "C37H53O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18081 is_a: CHEBI:36084 [Term] id: CHEBI:36241 name: 3,4-dihydroxybenzoate alt_id: CHEBI:19878 alt_id: CHEBI:11694 alt_id: CHEBI:14955 def: "A dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions." [] synonym: "4,5-dihydroxybenzoate" RELATED [ChEBI:] synonym: "3,4-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxybenzoate" EXACT [UniProt:] synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-4-DIHYDROXYBENZOATE "MetaCyc" xref: Reaxys:4921766 "Reaxys Registry Number" xref: UM-BBD:c0120 "UM-BBD compID" xref: KEGG COMPOUND:C00230 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:36062 is_a: CHEBI:36084 [Term] id: CHEBI:62789 name: 3-nonaprenyl-4,5-dihydroxybenzoate def: "A dihydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-nonaprenyl-4,5-dihydroxybenzoic acid. The major species at pH 7.3." [] synonym: "3,4-dihydroxy-5-nonaprenylbenzoate" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-3,4-dihydroxy-5-nonaprenylbenzoate" RELATED [ChEBI:] synonym: "all-trans-3-nonaprenyl-4,5-dihydroxybenzoate" RELATED [ChEBI:] synonym: "C52H77O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=FMSCZYMOUYOENK-OPSRSWOASA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9896 "MetaCyc" is_a: CHEBI:36084 is_a: CHEBI:33566 relationship: is_conjugate_base_of CHEBI:62788 [Term] id: CHEBI:62793 name: 3-decaprenyl-4,5-dihydroxybenzoate def: "A dihydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-decaprenyl-4,5-dihydroxybenzoic acid. The major species at pH 7.3." [] synonym: "3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoate" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34EE)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-5-decaprenylbenzoate" RELATED [ChEBI:] synonym: "all-trans-3-decaprenyl-4,5-dihydroxybenzoate" RELATED [ChEBI:] synonym: "all-trans-3,4-dihydroxy-5-decaprenylbenzoate" RELATED [ChEBI:] synonym: "C57H85O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWUGDIATLOPBN-BHZQGFRMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36084 is_a: CHEBI:33566 relationship: is_conjugate_base_of CHEBI:50775 [Term] id: CHEBI:36085 name: trihydroxybenzoate synonym: "trihydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:16918 name: gallate alt_id: CHEBI:11686 alt_id: CHEBI:24178 alt_id: CHEBI:14291 def: "A trihydroxybenzoate that has formula C7H5O5." [] synonym: "3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328003 "Gmelin Registry Number" xref: Beilstein:3907457 "Beilstein Registry Number" xref: ChEBI:c0006 "UM-BBD compID" xref: ChEBI:C01424 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30778 is_a: CHEBI:36085 [Term] id: CHEBI:19950 name: 3-O-methylgallate def: "A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid." [] synonym: "4,5-Dihydroxy-m-anisate" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16918 relationship: is_conjugate_base_of CHEBI:28647 is_a: CHEBI:22718 [Term] id: CHEBI:17866 name: digallate alt_id: CHEBI:23722 alt_id: CHEBI:14142 def: "A trihydroxybenzoate that has formula C14H9O9." [] synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O9" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01572 "KEGG COMPOUND" is_a: CHEBI:36085 relationship: is_conjugate_base_of CHEBI:30814 [Term] id: CHEBI:59131 name: 5-chlorosalicylate def: "Conjugate base of 5-chlorosalicylic acid." [] synonym: "C7H4ClO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Cl)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3608526 "Beilstein Registry Number" xref: Gmelin:482088 "Gmelin Registry Number" is_a: CHEBI:23133 is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:420128 [Term] id: CHEBI:36558 name: 3-hydroxy-4-methylanthranilate alt_id: CHEBI:11816 alt_id: CHEBI:20046 def: "The conjugate base of 3-hydroxy-4-methylanthranilic acid." [] synonym: "2-amino-3-hydroxy-4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C([O-])=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZONAXDAWHDMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03986 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16116 is_a: CHEBI:24675 is_a: CHEBI:22494 [Term] id: CHEBI:57833 name: N-benzoyl-4-hydroxyanthranilate def: "Conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3." [] synonym: "2-benzamido-4-hydroxybenzoate" RELATED [ChEBI:] synonym: "2-(benzoylamino)-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-4-hydroxyanthranilate anion" RELATED [ChEBI:] synonym: "N-benzoyl-4-hydroxyanthranilate(1-)" RELATED [ChEBI:] synonym: "C14H10NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOUTQJDMGSCPN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16606 is_a: CHEBI:24675 [Term] id: CHEBI:57916 name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoate def: "The conjugate base of 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid; major species at pH 7.3." [] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate anion" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-all-trans-hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [UniProt:] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate(1-)" RELATED [ChEBI:] synonym: "C38H55O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16835 is_a: CHEBI:25236 is_a: CHEBI:24675 [Term] id: CHEBI:60878 name: 3-geranyl-4-hydroxybenzoate(1-) def: "A hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3." [] synonym: "3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-geranyl-4-hydroxybenzoate" RELATED [UniProt:] synonym: "3-geranyl-4-hydroxybenzoate" RELATED [ChEBI:] synonym: "3-geranyl-4-hydroxybenzoate anion" RELATED [ChEBI:] synonym: "C17H21O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HKIMBCGCVPYUTJ-NTUHNPAUSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9318 "MetaCyc" xref: SUBMITTER:19392660 "PubMed citation" is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:61122 [Term] id: CHEBI:36559 name: 3-hydroxyanthranilate alt_id: CHEBI:11826 alt_id: CHEBI:20061 alt_id: CHEBI:11800 def: "A hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid." [] synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:15793 relationship: is_tautomer_of CHEBI:61150 is_a: CHEBI:24675 is_a: CHEBI:22494 is_a: CHEBI:63473 [Term] id: CHEBI:62791 name: 3-nonaprenyl-4-hydroxy-5-methoxybenzoate def: "A hydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid. The major species at pH 7.3" [] synonym: "4-hydroxy-3-methoxy-5-nonaprenylbenzoate" RELATED [ChEBI:] synonym: "3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate" RELATED [MetaCyc:] synonym: "4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoate" RELATED [ChEBI:] synonym: "all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [ChEBI:] synonym: "3-methoxy-4-hydroxy-5-nonaprenylbenzoate" RELATED [MetaCyc:] synonym: "C53H79O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDPPBYXDOXRDHA-JSGWLJPKSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9898 "MetaCyc" is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:62790 [Term] id: CHEBI:62796 name: 3-decaprenyl-4-hydroxy-5-methoxybenzoate def: "A hydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid. The major species at pH 7.3" [] synonym: "all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-5-decaprenylbenzoate" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoate" RELATED [ChEBI:] synonym: "3-methoxy-4-hydroxy-5-decaprenylbenzoate" RELATED [ChEBI:] synonym: "3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate" RELATED [ChEBI:] synonym: "C58H87O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCQCNOIKXGNDLX-RDSVHMIISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:50776 [Term] id: CHEBI:15992 name: 1-hydroxy-2-naphthoate alt_id: CHEBI:11261 alt_id: CHEBI:19049 def: "A hydroxy monocarboxylic acid anion that has formula C11H7O3." [] synonym: "1-hydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-naphthoate(1-)" RELATED [ChEBI:] synonym: "C11H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJJCQDRGABAVBB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906464 "Beilstein Registry Number" xref: Gmelin:332420 "Gmelin Registry Number" xref: ChEBI:C03203 "KEGG COMPOUND" xref: ChEBI:c0438 "UM-BBD compID" relationship: has_functional_parent CHEBI:36107 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:36108 [Term] id: CHEBI:36208 name: shikimate alt_id: CHEBI:26663 alt_id: CHEBI:15083 def: "A cyclohexenecarboxylate that has formula C7H9O5." [] synonym: "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36126 relationship: is_conjugate_base_of CHEBI:16119 is_a: CHEBI:36059 [Term] id: CHEBI:145989 name: 3-phosphonatoshikimate(3-) def: "Trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3." [] synonym: "3-phosphonatoshikimate trianion" RELATED [ChEBI:] synonym: "3-phosphoshikimate" RELATED [UniProt:] synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYOJSKGCWNAKGW-PBXRRBTRSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4882573 "Beilstein Registry Number" is_a: CHEBI:58945 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:36208 relationship: is_conjugate_base_of CHEBI:17052 [Term] id: CHEBI:16630 name: 3-dehydroshikimate alt_id: CHEBI:11782 alt_id: CHEBI:12123 alt_id: CHEBI:20566 alt_id: CHEBI:19998 def: "A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group." [] synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLWWJZMPHJJOPH-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-DEHYDRO-SHIKIMATE "MetaCyc" xref: Beilstein:2938338 "Beilstein Registry Number" xref: ChEBI:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36208 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30918 relationship: is_conjugate_base_of CHEBI:42005 [Term] id: CHEBI:15980 name: (R)-pantoate alt_id: CHEBI:18696 alt_id: CHEBI:18695 alt_id: CHEBI:11006 alt_id: CHEBI:44662 alt_id: CHEBI:350 def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "PANTOATE" RELATED [PDBeChem:] synonym: "(R)-Pantoate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PAF "PDBeChem" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18697 [Term] id: CHEBI:53326 name: 3,4-dihydroxymandelate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid." [] synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetate" RELATED [IUPAC:] synonym: "C8H7O5" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10550858 "Beilstein Registry Number" xref: Reaxys:10550858 "Reaxys Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:27637 [Term] id: CHEBI:58896 name: 2-hydroxy carboxylate def: "The conjugate base of a 2-hydroxy carboxylic acid." [] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "OC([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52618 is_a: CHEBI:36059 [Term] id: CHEBI:58123 name: (2S)-2-hydroxy monocarboxylic acid anion alt_id: CHEBI:61394 def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (S)-stereochemistry; major species at pH 7.3." [] synonym: "(2S)-2-hydroxy monocarboxylates" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy monocarboxylate" RELATED [ChEBI:] synonym: "(S)-2-hydroxyacid anions" RELATED [ChEBI:] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "(S)-2-hydroxyacid anion" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17375 is_a: CHEBI:36059 [Term] id: CHEBI:58420 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate def: "Conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid." [] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZNWVREDOAOGD-DTWKUNHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18242 is_a: CHEBI:36059 [Term] id: CHEBI:58476 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate def: "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid." [] synonym: "(S)-2-acetolactate" RELATED [UniProt:] synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3604088 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18409 [Term] id: CHEBI:58490 name: (+)-8'-hydroxyabscisate def: "Conjugate base of (+)-8'-hydroxyabscisic acid." [] synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFORCKFTWHFAR-ZSIFGTMLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:20805 is_a: CHEBI:36059 [Term] id: CHEBI:57296 name: (-)-ureidoglycolate def: "Conjugate base of (-)-ureidoglycolic acid." [] synonym: "(2S)-(carbamoylamino)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15412 is_a: CHEBI:36059 [Term] id: CHEBI:58683 name: 3-sulfonatolactate(2-) def: "An organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid." [] synonym: "2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "OC(CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38023 is_a: CHEBI:36059 is_a: CHEBI:33554 [Term] id: CHEBI:61289 name: (S)-3-sulfonatolactate(2-) def: "An optically active form of (S)-3-sulfonatolactate having (S)-configuration." [] synonym: "(S)-3-sulfonatolactate dianion" RELATED [ChEBI:] synonym: "(2S)-3-sulfolactate" RELATED [ChEBI:] synonym: "(S)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-sulfonatolactate" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxy-3-sulfonatopropanoate" RELATED [ChEBI:] synonym: "(S)-3-sulfolactate" RELATED [UniProt:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20007648 "PubMed citation" xref: KEGG COMPOUND:C11499 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16712 is_a: CHEBI:58683 [Term] id: CHEBI:58760 name: demethylsulochrin(1-) def: "Carboxylate anion of demethylsulochrin." [] synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMNMFMYKFRXRFH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48948 is_a: CHEBI:36059 [Term] id: CHEBI:58764 name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate def: "Conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48968 is_a: CHEBI:36059 [Term] id: CHEBI:58766 name: 4-O-phosphonato-D-erythronate(3-) def: "Trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphononatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-PWNYCUMCSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5566997 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49003 is_a: CHEBI:36059 is_a: CHEBI:58945 [Term] id: CHEBI:58768 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate def: "Conjugate base of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-POYBYMJQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49008 is_a: CHEBI:36059 [Term] id: CHEBI:57413 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate def: "Conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid." [] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTPROPUVXIZJPL-HCWXCVPCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15566 is_a: CHEBI:36059 [Term] id: CHEBI:406059 name: cerivastatin(1-) def: "The anion obtained by removal of a proton from the carboxylic acid group of cerivastatin." [] synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cerivastatin anion" RELATED [ChEBI:] synonym: "C26H33FNO5" RELATED FORMULA [ChEBI:] synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8457739 "Beilstein Registry Number" xref: ChEMBL:15686906 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:3558 [Term] id: CHEBI:58796 name: (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate def: "Trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "(9S,10S)-10-hydroxy-9-(phosphonatooxy)stearate" RELATED [ChEBI:] synonym: "C18H34O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49253 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:57448 name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate def: "Conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-LTNYKQEOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15630 is_a: CHEBI:36059 [Term] id: CHEBI:57449 name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate def: "Conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15631 is_a: CHEBI:36059 [Term] id: CHEBI:57460 name: 20-hydroxy-leukotriene B4(1-) def: "Conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function." [] synonym: "20-hydroxy-leukotriene B4 anion" RELATED [ChEBI:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15646 is_a: CHEBI:36059 [Term] id: CHEBI:57468 name: 7(S),8(S)-DiHODE(1-) def: "Conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function." [] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7(S),8(S)-DiHODE anion" RELATED [ChEBI:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMONGVDUESEHOK-MPOZZNMKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:8117115 "PubMed citation" xref: CiteXplore:8662736 "PubMed citation" xref: CiteXplore:9694817 "PubMed citation" relationship: is_conjugate_base_of CHEBI:15658 is_a: CHEBI:36059 [Term] id: CHEBI:57548 name: o-orsellinate depsidate(1-) def: "Conjugate base of o-orsellinate depside." [] synonym: "o-orsellinate depsidate anion" RELATED [ChEBI:] synonym: "4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13O7" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMSJKZDHNSSEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915341 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15871 is_a: CHEBI:36059 [Term] id: CHEBI:57561 name: L-threonate def: "Conjugate base of L-threonic acid." [] synonym: "(2R,3S)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4973909 "Beilstein Registry Number" xref: Gmelin:2406678 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15908 is_a: CHEBI:36059 [Term] id: CHEBI:57562 name: (R)-2-hydroxystearate def: "Conjugate base of (R)-2-hydroxystearic acid." [] synonym: "(2R)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15913 is_a: CHEBI:36059 [Term] id: CHEBI:57576 name: 2,3-dihydroxy-2,3-dihydrobenzoate def: "Conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15941 is_a: CHEBI:36059 [Term] id: CHEBI:57575 name: trans-5-O-(4-coumaroyl)-D-quinate def: "The conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid." [] synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15937 is_a: CHEBI:36059 [Term] id: CHEBI:57628 name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid." [] synonym: "2-Protocatechoylphloroglucinolcarboxylate" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate anion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16068 is_a: CHEBI:36059 [Term] id: CHEBI:11173 name: 1,4-dihydroxy-2-naphthoate def: "The anionic form of 1,4-dihydroxy-2-naphthoic acid, arsing from deprotonation of the carboxy group." [] synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36107 relationship: is_conjugate_base_of CHEBI:18094 is_a: CHEBI:36059 [Term] id: CHEBI:60078 name: 4-O-feruloyl-D-quinate def: "The conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3." [] synonym: "(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-feruloyl-D-quinate anion" RELATED [ChEBI:] synonym: "C17H19O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:29751 relationship: is_conjugate_base_of CHEBI:18013 [Term] id: CHEBI:60108 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-IONNQARKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:49071 [Term] id: CHEBI:61451 name: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate." [] synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate(1-)" RELATED [ChEBI:] synonym: "(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)acrylate" RELATED [ChEBI:] synonym: "(E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:] synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [UniProt:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(/C=C/C([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-HXOXMVQHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60108 relationship: is_conjugate_base_of CHEBI:61462 [Term] id: CHEBI:60109 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:49070 [Term] id: CHEBI:62057 name: (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate where the acrylic double bond has (E)-configuration." [] synonym: "(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:] synonym: "(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-(3-carboxylatoethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [SUBMITTER:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-HZMPTLLJSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-13034 "MetaCyc" is_a: CHEBI:60109 relationship: is_conjugate_base_of CHEBI:62195 [Term] id: CHEBI:57744 name: 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-) def: "Trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "2-(alpha-D-mannosyl)-3-phosphonatoglycerate trianion" RELATED [ChEBI:] synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-WEDYNZIRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16351 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:57745 name: 4-hydroxy-1-pyrroline-2-carboxylate def: "The conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3." [] synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CN=C(C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16352 is_a: CHEBI:36059 [Term] id: CHEBI:57752 name: (S)-3-(imidazol-5-yl)lactate def: "The conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3." [] synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16373 is_a: CHEBI:36059 [Term] id: CHEBI:57754 name: trans-5-O-caffeoyl-D-quinate def: "The conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3." [] synonym: "trans-5-O-caffeoyl-D-quinate anion" RELATED [ChEBI:] synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8082347 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16384 is_a: CHEBI:36059 [Term] id: CHEBI:57768 name: 4-coumaroylshikimate def: "The conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3." [] synonym: "4-coumaroylshikimate(1-)" RELATED [ChEBI:] synonym: "4-coumaroylshikimate anion" RELATED [ChEBI:] synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVECSFFLZYNEBO-PDXJTRCTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16428 is_a: CHEBI:36059 [Term] id: CHEBI:57770 name: trans-caffeate def: "The conjugate base of trans-caffeic acid; major species at pH 7.3." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-caffeate(1-)" RELATED [ChEBI:] synonym: "trans-caffeate anion" RELATED [ChEBI:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C\\C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8986917 "Beilstein Registry Number" xref: Gmelin:1824843 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16433 is_a: CHEBI:36059 [Term] id: CHEBI:57800 name: 3-ADP-glycerate(3-) def: "Trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." [] synonym: "3-ADP-glycerate trianion" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(2-carboxylato-2-hydroxyethyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-({[(2-carboxylato-2-hydroxyethoxy)phosphinato]oxy}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQTUURIRQYIT-NRJACJQQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16515 is_a: CHEBI:36059 is_a: CHEBI:58945 [Term] id: CHEBI:57906 name: trans-4-hydroxycyclohexanecarboxylate def: "The conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3." [] synonym: "trans-4-hydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-hydroxycyclohexanecarboxylate anion" RELATED [ChEBI:] synonym: "C7H11O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFRWBBJISAZNK-IZLXSQMJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11063764 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16817 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:27804 [Term] id: CHEBI:57998 name: 3-phosphonatoglycerate(3-) def: "Trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "3-phosphonatoglycerate trianion" RELATED [ChEBI:] synonym: "2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonatoglycerate" RELATED [ChEBI:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "OC(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:5435638 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17050 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58015 name: 7,8-dihydro-7,8-dihydroxykynurenate def: "Conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3." [] synonym: "7,8-dihydro-7,8-dihydroxykynurenate anion" RELATED [ChEBI:] synonym: "7,8-dihydro-7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:] synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO5" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLAWHKBFIBTIBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17109 is_a: CHEBI:38773 is_a: CHEBI:36059 [Term] id: CHEBI:744019 name: (S)-2-hydroxy-3-methylbutyrate alt_id: CHEBI:606519 def: "The S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH." [] synonym: "2-Hydroxyisovalerate" RELATED [ChEBI:] synonym: "2-Oxyisovalerate" RELATED [ChEBI:] synonym: "(S)-2-hydroxy-3-methylbutanoate" RELATED [ChEMBL:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:17553798 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:60631 [Term] id: CHEBI:60630 name: 2-hydroxypentanoate def: "The pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH." [] synonym: "alpha hydroxy valerate" RELATED [ChEBI:] synonym: "2-hydroxyvalerate" RELATED [ChEBI:] synonym: "alpha-hydroxy-n-valerate" RELATED [ChEBI:] synonym: "alpha-hydroxyvalerate" RELATED [ChEBI:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRHWHSJDIILJAT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:60647 [Term] id: CHEBI:58129 name: cis-caffeate def: "The conjugate base of cis-caffeic acid; major species at pH 7.3." [] synonym: "cis-caffeate anion" RELATED [ChEBI:] synonym: "cis-caffeate(1-)" RELATED [ChEBI:] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [IUPAC:] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C/C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17395 is_a: CHEBI:36059 [Term] id: CHEBI:58146 name: (R)-5-phosphonatomevalonate(3-) def: "Trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "(R)-5-phosphonatomevalonate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-phosphonatomevalonate trianion" RELATED [ChEBI:] synonym: "C6H10O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17436 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58149 name: 3-hydroxyphenylacetate def: "The conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3." [] synonym: "(3-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyphenylacetate(1-)" RELATED [ChEBI:] synonym: "3-hydroxyphenylacetate anion" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17445 is_a: CHEBI:36059 [Term] id: CHEBI:58152 name: cis-4-coumarate def: "The conjugate base of cis-4-coumaric acid; major species at pH 7.3." [] synonym: "(2Z)-3-(4-hydroxyphenyl)acrylate" RELATED [IUPAC:] synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-p-hydroxycinnamate" RELATED [ChEBI:] synonym: "cis-4-coumarate(1-)" RELATED [ChEBI:] synonym: "cis-4-coumarate anion" RELATED [ChEBI:] synonym: "(Z)-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17450 is_a: CHEBI:36059 [Term] id: CHEBI:58156 name: N-adenylylanthranilate def: "Dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3." [] synonym: "5'-O-{[(2-carboxylatophenyl)amino]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-adenylylanthranilate(2-)" RELATED [ChEBI:] synonym: "N-adenylylanthranilate dianion" RELATED [ChEBI:] synonym: "C17H17N6O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPRDYILQKJWNN-XNIJJKJLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17469 is_a: CHEBI:36059 is_a: CHEBI:60345 [Term] id: CHEBI:58171 name: 7,8-dihydroxykynurenate def: "The conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3." [] synonym: "7,8-dihydroxykynurenate anion" RELATED [ChEBI:] synonym: "4,7,8-trihydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:] synonym: "C10H6NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)cc(nc2c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPRWJJYCBNAQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17508 is_a: CHEBI:36059 [Term] id: CHEBI:58181 name: trans-beta-D-glucosyl-2-hydroxycinnamate def: "The conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3." [] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate(1-)" RELATED [ChEBI:] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate anion" RELATED [ChEBI:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-ZMKUSUEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17531 [Term] id: CHEBI:58218 name: 9-riburonosylhypoxanthine(1-) def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3." [] synonym: "9-riburonosylhypoxanthine anion" RELATED [ChEBI:] synonym: "9-(beta-D-ribofuranosyluronosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YALKLGGFZOUJBN-SOVPELCUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17643 is_a: CHEBI:36059 [Term] id: CHEBI:58272 name: 3-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "3-phosphonato-D-glycerate trianion" RELATED [ChEBI:] synonym: "3-phospho-D-glycerate" RELATED [UniProt:] synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17794 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58279 name: 3-(3,4-dihydroxyphenyl)lactate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3." [] synonym: "3-(3,4-dihydroxyphenyl)lactate anion" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)lactate(1-)" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O5" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17807 is_a: CHEBI:36059 [Term] id: CHEBI:58289 name: 2-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "2-phosphonato-D-glycerate trianion" RELATED [ChEBI:] synonym: "(2R)-3-hydroxy-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phospho-D-glycerate" RELATED [UniProt:] synonym: "2-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17835 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58306 name: rifamycin B(2-) def: "A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3." [] synonym: "rifamycin B dianion" RELATED [ChEBI:] synonym: "{[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-5-oxido-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl]oxy}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H47NO14" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQTCRTQCPJICLD-KTQDUKAHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17876 [Term] id: CHEBI:58314 name: (2R)-2-hydroxy monocarboxylic acid anion def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (R)-stereochemistry; major species at pH 7.3." [] synonym: "(R)-2-hydroxyacid anion" RELATED [ChEBI:] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "(R)-2-hydroxyacid anions" RELATED [ChEBI:] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17893 is_a: CHEBI:36059 [Term] id: CHEBI:61294 name: (R)-4-phosphonatopantoate(3-) def: "Trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" [] synonym: "(R)-4-phosphonatopantoate" RELATED [UniProt:] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZWVVFMSSSVKX-BYPYZUCNSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:19666462 "PubMed citation" is_a: CHEBI:36059 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61291 [Term] id: CHEBI:32364 name: 3-dehydroquinate alt_id: CHEBI:11781 alt_id: CHEBI:12122 def: "A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid." [] synonym: "5-Dehydroquinate" RELATED [KEGG COMPOUND:] synonym: "(-)-3-dehydroquinate" RELATED [UniProt:] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydroquinate" EXACT [KEGG COMPOUND:] synonym: "C7H9O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17947 relationship: has_functional_parent CHEBI:29751 is_a: CHEBI:36059 [Term] id: CHEBI:62223 name: 2-(beta-D-glucosyloxy)-cis-cinnamate alt_id: CHEBI:10487 def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3." [] synonym: "beta-D-Glucosyl-2-coumarinate" RELATED [KEGG COMPOUND:] synonym: "cis-beta-D-glucosyl-2-hydroxycinnamate" RELATED [UniProt:] synonym: "cis-coumarinate-beta-D-glucosyl" RELATED [SUBMITTER:] synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [IUPAC:] synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-QLFWQTQQSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7417 "MetaCyc" xref: KEGG COMPOUND:C05839 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:62251 [Term] id: CHEBI:62239 name: 3-hydroxydecanoyl-3-hydroxydecanoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3." [] synonym: "3-hydroxydecanoyl-3-hydroxydecanoate(1-)" RELATED [ChEBI:] synonym: "3-[(3-hydroxydecanoyl)oxy]decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxydecanoyl-3-hydroxydecanoate" EXACT [UniProt:] synonym: "C20H37O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPAFAWFRTWCSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16535135 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:62406 [Term] id: CHEBI:62510 name: 2-O-(alpha-D-glucopyranosyl)-D-glycerate def: "A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid." [] synonym: "2-O-(alpha-D-glucopyranosyl)-D-glycerate" EXACT [UniProt:] synonym: "(R)-2-O-alpha-D-glucopyranosyl glycerate" RELATED [ChEBI:] synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-glucopyranosyl-(1->2)-D-glycerate" RELATED [ChEBI:] synonym: "C9H15O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-CECBSOHTSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9190 "MetaCyc" xref: CiteXplore:17369297 "PubMed citation" xref: CiteXplore:20061481 "PubMed citation" is_a: CHEBI:36059 is_a: CHEBI:22390 relationship: is_conjugate_base_of CHEBI:62509 [Term] id: CHEBI:64669 name: 2-hydroxy-3-methylbutyrate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group." [] synonym: "2-hydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyisopentanoate" RELATED [HMDB:] synonym: "DL-a-hydroxyisovalerate" RELATED [HMDB:] synonym: "2-Hydroxy-3-methylbutyrate" EXACT [HMDB:] synonym: "DL-2-Hydroxyisovalerate" RELATED [HMDB:] synonym: "alpha-hydroxyisovalerate" RELATED [HMDB:] synonym: "DL-alpha-hydroxyisovalerate" RELATED [HMDB:] synonym: "3-Methyl-2-hydroxybutyrate" RELATED [HMDB:] synonym: "A-hydroxyisovalerate" RELATED [HMDB:] synonym: "DL-alpha-hydroxyisovalerate" RELATED [ChEBI:] synonym: "alpha-hydroxyisovalerate" RELATED [ChEBI:] synonym: "DL-2-Hydroxy-3-methylbutanoate" RELATED [HMDB:] synonym: "2-Oxyisovalerate" RELATED [HMDB:] synonym: "2-Hydroxyisovalerate" RELATED [HMDB:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGEWQZIDQIYUNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00407 "HMDB" xref: Reaxys:5728855 "Reaxys Registry Number" xref: CiteXplore:17190852 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:60645 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64894 name: [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate" EXACT [UniProt:] synonym: "[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O3" RELATED FORMULA [ChEBI:] synonym: "CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URJCZGFYOSRITQ-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-14305 "MetaCyc" xref: SUBMITTER:11278926 "PubMed citation" xref: SUBMITTER:15138275 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:64899 [Term] id: CHEBI:22718 name: benzoates is_a: CHEBI:35757 [Term] id: CHEBI:23133 name: chlorobenzoate synonym: "chlorobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:28995 name: 2,4-dichlorobenzoate alt_id: CHEBI:19348 def: "A chlorobenzoate that has formula C7H3Cl2O2." [] synonym: "2,4-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCRIUVQKHMXSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329290 "Gmelin Registry Number" xref: Beilstein:4135889 "Beilstein Registry Number" xref: ChEBI:c0188 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:22712 relationship: is_conjugate_base_of CHEBI:30748 is_a: CHEBI:23133 [Term] id: CHEBI:19984 name: 3-chlorobenzoate def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "mCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "m-chlorobenzoate" RELATED [ChEBI:] synonym: "3-chlorobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:3663 "Gmelin Registry Number" xref: Beilstein:3904773 "Beilstein Registry Number" xref: ChemIDplus:16887-60-8 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:49410 is_a: CHEBI:23133 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:17861 name: 4-chlorobenzoate alt_id: CHEBI:20333 alt_id: CHEBI:11973 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "p-chlorobenzoate" RELATED [ChEBI:] synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904780 "Beilstein Registry Number" xref: Gmelin:326210 "Gmelin Registry Number" xref: ChEBI:C02370 "KEGG COMPOUND" xref: ChEBI:c0103 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30747 is_a: CHEBI:23133 [Term] id: CHEBI:48624 name: 2,6-dichlorobenzoate def: "A chlorobenzoate that has formula C7H3Cl2O2." [] synonym: "2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3667228 "Beilstein Registry Number" is_a: CHEBI:23133 relationship: is_conjugate_base_of CHEBI:48623 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:28303 name: 2-chlorobenzoate alt_id: CHEBI:11540 alt_id: CHEBI:19505 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "o-chlorobenzoate" RELATED [ChEBI:] synonym: "oCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:131215 "Gmelin Registry Number" xref: Beilstein:1869218 "Beilstein Registry Number" xref: ChEBI:C02357 "KEGG COMPOUND" xref: ChEBI:c0355 "UM-BBD compID" is_a: CHEBI:23133 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30793 [Term] id: CHEBI:24070 name: fluorobenzoate synonym: "fluorobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 relationship: has_functional_parent CHEBI:5115 [Term] id: CHEBI:27839 name: 2-fluorobenzoate alt_id: CHEBI:19576 alt_id: CHEBI:1096 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTREUWFTAOOKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4132822 "Beilstein Registry Number" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:19577 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:28665 name: 3-fluorobenzoate alt_id: CHEBI:20020 alt_id: CHEBI:1504 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "m-fluorobenzoate" RELATED [ChEBI:] synonym: "3-fluorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoate" EXACT [UM-BBD:] synonym: "3-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3663558 "Beilstein Registry Number" xref: UM-BBD:c1072 "UM-BBD compID" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:20021 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:27893 name: 4-fluorobenzoate alt_id: CHEBI:1828 alt_id: CHEBI:20363 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "p-fluorobenzoate" RELATED [UM-BBD:] synonym: "4-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBYDXOIZLAWGSL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c1039 "UM-BBD compID" xref: Beilstein:3904779 "Beilstein Registry Number" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:20364 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:22494 name: aminobenzoate synonym: "aminobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:17836 name: 4-aminobenzoate alt_id: CHEBI:20314 alt_id: CHEBI:11959 def: "An aromatic amino-acid anion that has formula C7H6NO2." [] synonym: "p-aminobenzoate" RELATED [ChemIDplus:] synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:82609 "Gmelin Registry Number" xref: ChemIDplus:2906-28-7 "CAS Registry Number" xref: Beilstein:3904778 "Beilstein Registry Number" xref: ChEBI:c0550 "UM-BBD compID" xref: ChEBI:C00568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:63473 relationship: is_conjugate_base_of CHEBI:30753 is_a: CHEBI:22494 [Term] id: CHEBI:25618 name: o-hydroxyaminobenzoate is_a: CHEBI:22494 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:16567 name: anthranilate alt_id: CHEBI:13841 alt_id: CHEBI:22575 def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904977 "Beilstein Registry Number" xref: Gmelin:131077 "Gmelin Registry Number" xref: ChEBI:C00108 "KEGG COMPOUND" xref: ChEBI:c0345 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30754 is_a: CHEBI:22494 [Term] id: CHEBI:36557 name: N-methylanthranilate alt_id: CHEBI:21762 alt_id: CHEBI:12606 alt_id: CHEBI:19420 def: "An aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid." [] synonym: "N-methyl-o-aminobenzoic acid" RELATED [ChEBI:] synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:] synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO2" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665603 "Reaxys Registry Number" xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" is_a: CHEBI:22494 is_a: CHEBI:63473 relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16394 [Term] id: CHEBI:20109 name: 3-methoxyanthranilate def: "An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid." [] synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C([O-])=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05831 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27440 relationship: has_functional_parent CHEBI:16567 is_a: CHEBI:22494 [Term] id: CHEBI:36564 name: N-benzoyl-4-methoxyanthranilate alt_id: CHEBI:12590 alt_id: CHEBI:21677 def: "A methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate." [] synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(benzoylamino)-4-methoxybenzoate" RELATED [ChEBI:] synonym: "C15H12NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZSBJWOTLHVBNU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:28609 is_a: CHEBI:25236 is_a: CHEBI:61666 [Term] id: CHEBI:16803 name: N-acetylanthranilate alt_id: CHEBI:12465 alt_id: CHEBI:21602 alt_id: CHEBI:7194 def: "An amidobenzoate consisting of anthranilate carrying an N-acetyl group." [] synonym: "2-(acetylamino)benzoate" RELATED [ChEBI:] synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSACCXVHEVWNMX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36555 is_a: CHEBI:61666 [Term] id: CHEBI:18410 name: N-formylanthranilate alt_id: CHEBI:12508 alt_id: CHEBI:21716 def: "An amidobenzoate consisting of anthranilate carrying an N-formyl group." [] synonym: "2-(formylamino)benzoate" RELATED [ChEBI:] synonym: "N-formylanthranilate anion" RELATED [ChEBI:] synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:] synonym: "Formylanthranilate" RELATED [KEGG COMPOUND:] synonym: "C8H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36575 is_a: CHEBI:61666 [Term] id: CHEBI:17331 name: N-benzoylanthranilate alt_id: CHEBI:7252 alt_id: CHEBI:12491 alt_id: CHEBI:21682 def: "A benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group." [] synonym: "2-(benzoylamino)benzoate" RELATED [IUPAC:] synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C14H10NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03141 "KEGG COMPOUND" xref: KEGG COMPOUND:579-93-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:50037 is_a: CHEBI:22718 is_a: CHEBI:61666 [Term] id: CHEBI:18277 name: N-(5-phosphonato-beta-D-ribosyl)anthranilate alt_id: CHEBI:21472 alt_id: CHEBI:12432 alt_id: CHEBI:21488 alt_id: CHEBI:12431 def: "An organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid." [] synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:] synonym: "N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "N-(5-Phospho-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:] synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMFMJXPRNJUYMB-GWOFURMSSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C04302 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:7091 relationship: has_functional_parent CHEBI:16567 is_a: CHEBI:58945 [Term] id: CHEBI:61267 name: 5-nitroanthranilate def: "An anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid." [] synonym: "5-nitroanthranilate" EXACT [UniProt:] synonym: "2-amino-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N2O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUCHWTKMOWXHLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12695 "MetaCyc" xref: CiteXplore:20081004 "PubMed citation" is_a: CHEBI:16567 relationship: is_conjugate_base_of CHEBI:61280 [Term] id: CHEBI:30761 name: 3-aminobenzoate def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "3-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:131189 "Gmelin Registry Number" xref: Beilstein:1867698 "Beilstein Registry Number" xref: ChemIDplus:2906-33-4 "CAS Registry Number" is_a: CHEBI:22494 relationship: is_conjugate_base_of CHEBI:42682 [Term] id: CHEBI:16150 name: benzoate alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] synonym: "Benzeneformate" RELATED [HMDB:] synonym: "Phenylcarboxylate" RELATED [HMDB:] synonym: "benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanoate" RELATED [HMDB:] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenecarboxylate" RELATED [HMDB:] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Phenylformate" RELATED [HMDB:] synonym: "C7H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:766-76-7 "CAS Registry Number" xref: ChemIDplus:766-76-7 "CAS Registry Number" xref: MetaCyc:BENZOATE "MetaCyc" xref: Beilstein:1862486 "Beilstein Registry Number" xref: Gmelin:2945 "Gmelin Registry Number" xref: Reaxys:1862486 "Reaxys Registry Number" xref: HMDB:HMDB01870 "HMDB" xref: ChEBI:c0121 "UM-BBD compID" xref: ChEBI:C00180 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30746 is_a: CHEBI:22718 [Term] id: CHEBI:20476 name: 4-sulfonatobenzoate(2-) def: "A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position." [] synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)O3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulphonatobenzoate" RELATED [ChEBI:] synonym: "C7H4O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:c0304 "UM-BBD compID" xref: ChEBI:C02236 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30789 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:36086 [Term] id: CHEBI:11935 name: 4-(beta-D-glucosyloxy)benzoate def: "A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid." [] synonym: "4-(beta-D-glucopyranosyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(beta-D-Glucosyloxy)benzoate" EXACT [KEGG COMPOUND:] synonym: "C13H15O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16741 is_a: CHEBI:16150 [Term] id: CHEBI:20435 name: p-mercuribenzoate def: "A mercuribenzoate that has formula C7H4HgO2." [] synonym: "4-mercuribenzoate" RELATED [ChEBI:] synonym: "p-Mercuribenzoate" EXACT [KEGG COMPOUND:] synonym: "(4-carboxylatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4HgO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00985 "KEGG COMPOUND" is_a: CHEBI:25193 relationship: is_conjugate_base_of CHEBI:28886 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:16639 name: 4-methoxybenzoate alt_id: CHEBI:20437 alt_id: CHEBI:12019 def: "A methoxybenzoate that has formula C8H7O3." [] synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methoxybenzoate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905126 "Beilstein Registry Number" xref: Gmelin:327894 "Gmelin Registry Number" xref: ChEBI:C02519 "KEGG COMPOUND" xref: ChEBI:c0370 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:40813 is_a: CHEBI:25236 [Term] id: CHEBI:25619 name: 2-nitrobenzoate def: "A nitrobenzoate that has formula C7H4NO4." [] synonym: "2-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Nitrobenzoate" RELATED [UM-BBD:] synonym: "C7H4NO4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAMLWHELXOEJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1877429 "Beilstein Registry Number" xref: ChEBI:c0771 "UM-BBD compID" is_a: CHEBI:25552 relationship: is_conjugate_base_of CHEBI:25620 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:36648 name: 3-ethoxybenzoate def: "An ethoxybenzoate that has formula C9H9O3." [] synonym: "3-ethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:23983 relationship: is_conjugate_base_of CHEBI:27990 [Term] id: CHEBI:38228 name: macrophomate def: "A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively." [] synonym: "macrophomate anion" RELATED [ChEBI:] synonym: "4-acetyl-3-methoxy-5-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetyl-3-methoxy-5-methylbenzoate ion" RELATED [ChEBI:] synonym: "C11H11O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWSISRLRTQOQNE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:38227 is_a: CHEBI:25236 [Term] id: CHEBI:31419 name: cloperastine fendizoate relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:48737 [Term] id: CHEBI:64432 name: 2-diazoniobenzoate def: "The aromatic diazonium ion that is diazotised 2-aminobenzoic acid." [] synonym: "o-diazoniobenzoate" RELATED [ChEBI:] synonym: "o-benzenediazonium carboxylate" RELATED [ChEBI:] synonym: "o-azobenzoate" RELATED [ChEBI:] synonym: "2-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "2-diazoniobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-benzenediazonium-2-carboxylate" RELATED [ChEBI:] synonym: "phenyldiazonium-2-carboxylate" RELATED [ChEBI:] synonym: "o-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "ortho-azobenzoate" RELATED [ChEBI:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKZBDLSCPJIJRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1427831 "Reaxys Registry Number" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_functional_parent CHEBI:16150 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64653 name: (2-carboxylatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the ortho position with a deprotonated carboxy group." [] synonym: "o-azobenzoate" RELATED [ChEBI:] synonym: "(2-carboxylatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-azobenzoate" RELATED [ChEBI:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64432 is_a: CHEBI:64775 [Term] id: CHEBI:64438 name: 3-diazoniobenzoate def: "The aromatic diazonium ion that is diazotised 3-aminobenzoic acid." [] synonym: "m-benzenediazonium carboxylate" RELATED [ChEBI:] synonym: "m-diazoniobenzoate" RELATED [ChEBI:] synonym: "3-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "m-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "1-benzenediazonium-3-carboxylate" RELATED [ChEBI:] synonym: "phenyldiazonium-3-carboxylate" RELATED [ChEBI:] synonym: "3-diazoniobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-azobenzoate" RELATED [ChEBI:] synonym: "meta-azobenzoate" RELATED [ChEBI:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(c1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGDVEGYTXVVWGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3666719 "Reaxys Registry Number" xref: ChEMBL:212419 "ChEMBL COMPOUND" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_functional_parent CHEBI:16150 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64658 name: (3-carboxylatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the meta position with a deprotonated carboxy group." [] synonym: "meta-azobenzoate" RELATED [ChEBI:] synonym: "m-azobenzoate" RELATED [ChEBI:] synonym: "(3-carboxylatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64438 is_a: CHEBI:64775 [Term] id: CHEBI:64443 name: 4-diazoniobenzoate def: "The aromatic diazonium ion that is diazotised 2-aminobenzoic acid." [] synonym: "4-diazoniobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-diazoniobenzoate" RELATED [ChEBI:] synonym: "1-benzenediazonium-3-carboxylate" RELATED [ChEBI:] synonym: "para-azobenzoate" RELATED [ChEBI:] synonym: "4-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "p-carboxybenzenediazonium, inner salt" RELATED [ChEBI:] synonym: "phenyldiazonium-4-carboxylate" RELATED [ChEBI:] synonym: "p-benzenediazonium carboxylate" RELATED [ChEBI:] synonym: "p-azobenzoate" RELATED [ChEBI:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYIPBOWHXAOZII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" xref: Reaxys:1819372 "Reaxys Registry Number" is_a: CHEBI:53507 relationship: has_functional_parent CHEBI:16150 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64659 name: (4-carboxylatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the para position with a deprotonated carboxy group." [] synonym: "(4-carboxylatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "para-azobenzoate" RELATED [ChEBI:] synonym: "p-azobenzoate" RELATED [ChEBI:] synonym: "C7H4N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64443 is_a: CHEBI:64775 [Term] id: CHEBI:64812 name: 2,4-dimethylbenzoate synonym: "Cc1ccc(C([O-])=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKYWPNROPGQIFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64811 [Term] id: CHEBI:64820 name: 3,4-dimethylbenzoate synonym: "Cc1ccc(cc1C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVAJFQBSDUNQA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64818 [Term] id: CHEBI:64822 name: 3,5-dimethylbenzoate synonym: "Cc1cc(C)cc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMVOQQDNEYOJOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: is_conjugate_base_of CHEBI:64821 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:64824 name: 2,3-dimethylbenzoate synonym: "Cc1cccc(C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIZUCYSQUWMQLX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64823 [Term] id: CHEBI:64826 name: 2,5-dimethylbenzoate synonym: "Cc1ccc(C)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRHNAFEYMSXRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64825 [Term] id: CHEBI:64828 name: 2,6-dimethylbenzoate synonym: "Cc1cccc(C)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCBHQDKBSKYGCK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64813 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64827 [Term] id: CHEBI:64832 name: 2,4,6-trimethylbenzoate synonym: "Cc1cc(C)c(C([O-])=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFIRKXTFQCCKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64831 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:64830 [Term] id: CHEBI:23983 name: ethoxybenzoate synonym: "ethoxybenzoates" RELATED [ChEBI:] synonym: "ethoxybenzoate" EXACT [ChemIDplus:] is_a: CHEBI:22718 [Term] id: CHEBI:27021 name: toluate synonym: "toluates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:28872 name: o-toluate alt_id: CHEBI:19781 def: "A toluate that has formula C8H7O2." [] synonym: "2-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Toluate" EXACT [KEGG COMPOUND:] synonym: "o-Methylbenzoate" RELATED [UM-BBD:] synonym: "o-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "2-toluate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1866622 "Beilstein Registry Number" xref: ChEBI:C07215 "KEGG COMPOUND" xref: ChEBI:c0251 "UM-BBD compID" is_a: CHEBI:27021 relationship: is_conjugate_base_of CHEBI:36632 [Term] id: CHEBI:28795 name: m-toluate alt_id: CHEBI:20205 alt_id: CHEBI:20204 def: "A toluate that has formula C8H7O2." [] synonym: "m-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Methylbenzoate" RELATED [UM-BBD:] synonym: "3-toluate" RELATED [ChEBI:] synonym: "beta-bethylbenzoate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904551 "Beilstein Registry Number" xref: ChEBI:c0243 "UM-BBD compID" xref: ChEBI:C07211 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:10589 is_a: CHEBI:27021 [Term] id: CHEBI:28856 name: p-toluate alt_id: CHEBI:20481 def: "A toluate that has formula C8H7O2." [] synonym: "p-Toluate" EXACT [KEGG COMPOUND:] synonym: "Toluate" RELATED [KEGG COMPOUND:] synonym: "p-Toluate" EXACT [UM-BBD:] synonym: "4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904552 "Beilstein Registry Number" xref: ChEBI:C01454 "KEGG COMPOUND" xref: ChEBI:c0202 "UM-BBD compID" is_a: CHEBI:27024 is_a: CHEBI:27021 relationship: is_conjugate_base_of CHEBI:36635 [Term] id: CHEBI:25193 name: mercuribenzoate synonym: "mercuribenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:25706 [Term] id: CHEBI:25236 name: methoxybenzoate synonym: "methoxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:59128 name: O-methylsalicylate def: "Conjugate base of O-methylsalicylic acid." [] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905613 "Beilstein Registry Number" xref: Gmelin:329974 "Gmelin Registry Number" is_a: CHEBI:25236 relationship: is_conjugate_base_of CHEBI:421840 [Term] id: CHEBI:25552 name: nitrobenzoate synonym: "nitrobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:36086 name: sulfonatobenzoate synonym: "sulfonatobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:22713 [Term] id: CHEBI:32132 name: dexamethasone sodium m-sulfobenzoate def: "A sulfonatobenzoate that has formula C29H32FO9S.Na." [] synonym: "Dexapos" RELATED [KEGG DRUG:] synonym: "Dexamethasone sodium-m-sulfobenzoate" RELATED [ChemIDplus:] synonym: "Dexamethazone metasulfobenzoate sodium" RELATED [KEGG DRUG:] synonym: "sodium 3-[(9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yloxy)carbonyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Santeson" RELATED [KEGG DRUG:] synonym: "Dexamethasone-21-sulphobenzoate sodium" RELATED [ChemIDplus:] synonym: "C29H32FO9S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C29H32FNaO9S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPBJOYICBFNIMN-RDWMNNCQSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:D01510 "KEGG DRUG" relationship: has_functional_parent CHEBI:41879 is_a: CHEBI:36086 [Term] id: CHEBI:23410 name: cumate synonym: "cumates" RELATED [ChEBI:] synonym: "cumate" EXACT [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:25822 name: p-cumate def: "A cumate that has formula C10H11O2." [] synonym: "4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "p-Cumate" EXACT [KEGG COMPOUND:] synonym: "4-isopropylbenzoate" RELATED [ChEBI:] synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904935 "Beilstein Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" xref: UM-BBD:c0378 "UM-BBD compID" is_a: CHEBI:23410 relationship: is_conjugate_base_of CHEBI:28122 [Term] id: CHEBI:38036 name: sulfobenzoate synonym: "sulfobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:33555 [Term] id: CHEBI:16309 name: 4-sulfobenzoate(1-) alt_id: CHEBI:12045 def: "A sulfobenzoate that has formula C7H5O5S." [] synonym: "4-sulphobenzoate" RELATED [ChEBI:] synonym: "HO3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38036 relationship: is_conjugate_base_of CHEBI:30789 [Term] id: CHEBI:48471 name: sulfamoylbenzoate synonym: "sulfamoylbenzoates" RELATED [ChEBI:] is_a: CHEBI:35358 is_a: CHEBI:22718 [Term] id: CHEBI:47319 name: ethyl 2-\{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:48471 is_a: CHEBI:47857 [Term] id: CHEBI:59123 name: iodobenzoate def: "A benzoate carrying at least one iodo substituent." [] synonym: "iodobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:59122 name: 2-iodobenzoate def: "An iodobenzoate with a single iodo substituent placed at the 2-position." [] synonym: "2-iodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4IO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1869223 "Beilstein Registry Number" is_a: CHEBI:59123 relationship: is_conjugate_base_of CHEBI:287979 [Term] id: CHEBI:59127 name: thiosalicylate(1-) def: "Conjugate base of thiosalicylic acid." [] synonym: "2-sulfanylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosalicylate" RELATED [ChEBI:] synonym: "C7H5O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4933280 "Beilstein Registry Number" xref: Gmelin:83032 "Gmelin Registry Number" is_a: CHEBI:22718 relationship: is_conjugate_base_of CHEBI:59124 [Term] id: CHEBI:58071 name: mono(2-ethylhexyl) phthalate(1-) def: "Conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3." [] synonym: "2-{[(2-ethylhexyl)oxy]carbonyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mono(2-ethylhexyl) phthalate anion" RELATED [ChEBI:] synonym: "C16H21O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17243 is_a: CHEBI:22718 [Term] id: CHEBI:58203 name: 2-formylbenzoate def: "A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3." [] synonym: "2-carboxylatobenzaldehyde" RELATED [ChEBI:] synonym: "2-formylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-formylbenzoate anion" RELATED [ChEBI:] synonym: "2-formylbenzoate(1-)" RELATED [ChEBI:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3664008 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17605 is_a: CHEBI:22718 [Term] id: CHEBI:33215 name: ethylmercurithiosalicylate def: "An alkylmercury compound that has formula C9H9HgO2S." [] synonym: "[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1675626 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33214 is_a: CHEBI:33255 is_a: CHEBI:22718 [Term] id: CHEBI:9546 name: thimerosal def: "An organomercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent." [] synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" RELATED [ChemIDplus:] synonym: "o-(ethylmercurithio)benzoic acid sodium salt" RELATED [ChemIDplus:] synonym: "ethylmercurithiosalicylate sodium" RELATED [ChemIDplus:] synonym: "Merthiolate" RELATED [KEGG COMPOUND:] synonym: "sodium ethylmercurithiosalicylate" RELATED [ChemIDplus:] synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" RELATED [ChemIDplus:] synonym: "Thimerosal" EXACT [KEGG COMPOUND:] synonym: "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "thiomersalate" RELATED [ChemIDplus:] synonym: "mercurothiolate" RELATED [ChemIDplus:] synonym: "Thiomersal" RELATED [ChemIDplus:] synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTKIYNMVFMVABJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1677155 "Gmelin Registry Number" xref: KEGG COMPOUND:C08044 "KEGG COMPOUND" xref: Beilstein:8169555 "Beilstein Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: ChEMBL:545859 "ChEMBL COMPOUND" xref: ChemIDplus:54-64-8 "CAS Registry Number" is_a: CHEBI:33255 relationship: has_part CHEBI:33215 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:48219 [Term] id: CHEBI:61666 name: amidobenzoate is_a: CHEBI:22718 [Term] id: CHEBI:63815 name: 4-acetamidobenzoate def: "An amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "4-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-4-aminobenzoate" RELATED [ChEBI:] synonym: "N-acetyl-p-aminobenzoate" RELATED [ChEBI:] synonym: "4-acetamidobenzoate(1-)" RELATED [ChEBI:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCXJEYYXVJIFCE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:61666 relationship: is_conjugate_base_of CHEBI:46171 [Term] id: CHEBI:64463 name: 4-isothiocyanatobenzoate def: "The benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid" [] synonym: "4-isothiocyanatobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-NCS-benzoate" RELATED [ChEBI:] synonym: "C8H4NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBEFRYQKJYMLCC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:22718 relationship: is_conjugate_base_of CHEBI:64464 [Term] id: CHEBI:64813 name: dimethylbenzoate is_a: CHEBI:22718 [Term] id: CHEBI:64831 name: trimethylbenzoate is_a: CHEBI:22718 [Term] id: CHEBI:64694 name: 3,4-dihydroxy-5-polyprenylbenzoate def: "The benzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone." [] synonym: "C7H5O4(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C12H14O4/c1-7(2)3-4-8-5-9(12(15)16)6-10(13)11(8)14/h3,5-6,13-14H,4H2,1-2H3,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMAKQSXJWYBYRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11583838 "PubMed citation" xref: SUBMITTER:C17554 "KEGG COMPOUND" is_a: CHEBI:22718 relationship: is_conjugate_base_of CHEBI:64921 [Term] id: CHEBI:36091 name: cinnamates is_a: CHEBI:35757 [Term] id: CHEBI:23248 name: cinnamate def: "A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid." [] synonym: "3-phenylacrylate" RELATED [ChEBI:] synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-phenyl-2-propenoate" RELATED [ChEBI:] synonym: "3-phenyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904519 "Beilstein Registry Number" xref: ChemIDplus:4151-45-5 "CAS Registry Number" xref: Gmelin:328657 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27386 is_a: CHEBI:36091 is_a: CHEBI:26004 [Term] id: CHEBI:15669 name: trans-cinnamate alt_id: CHEBI:10955 alt_id: CHEBI:27072 alt_id: CHEBI:12871 alt_id: CHEBI:12879 def: "A cinnamate that has formula C9H7O2." [] synonym: "(2E)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-phenylprop-2-enoate" RELATED [UniProt:] synonym: "trans-cinnamate" EXACT [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904521 "Beilstein Registry Number" xref: Gmelin:328658 "Gmelin Registry Number" xref: ChEBI:C00423 "KEGG COMPOUND" is_a: CHEBI:23248 relationship: is_conjugate_base_of CHEBI:35697 [Term] id: CHEBI:35700 name: cis-cinnamate def: "A cinnamate that has formula C9H7O2." [] synonym: "(2Z)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-phenylacrylate" RELATED [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:23248 relationship: is_conjugate_base_of CHEBI:35699 [Term] id: CHEBI:32373 name: 4-coumarate alt_id: CHEBI:12007 alt_id: CHEBI:11978 alt_id: CHEBI:20347 def: "A coumarate that has formula C9H7O3." [] synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "p-coumarate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2565912 "Gmelin Registry Number" is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:36090 is_a: CHEBI:23399 [Term] id: CHEBI:12876 name: trans-4-coumarate def: "A 4-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "trans-p-coumarate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5513651 "Beilstein Registry Number" xref: Gmelin:2148756 "Gmelin Registry Number" is_a: CHEBI:32373 relationship: is_conjugate_base_of CHEBI:32374 [Term] id: CHEBI:47893 name: 4-O-beta-D-glucosyl-4-coumarate def: "A monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid." [] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-TVKJYDDYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32373 relationship: is_conjugate_base_of CHEBI:17335 is_a: CHEBI:35757 [Term] id: CHEBI:47892 name: 4'-O-beta-D-glucosyl-cis-p-coumarate def: "A 4-O-beta-D-glucosyl-4-coumarate that has formula C15H17O8." [] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-LSSWKVNRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" is_a: CHEBI:47893 relationship: is_conjugate_base_of CHEBI:16099 [Term] id: CHEBI:30023 name: sinapate alt_id: CHEBI:15085 alt_id: CHEBI:26680 def: "A cinnamate that has formula C11H11O5." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapate" EXACT [KEGG COMPOUND:] synonym: "3,5-dimethoxy-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "C11H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:15714 [Term] id: CHEBI:23399 name: coumarate is_a: CHEBI:35757 is_a: CHEBI:36091 [Term] id: CHEBI:11594 name: 2-coumarate def: "A coumarate that has formula C9H7O3." [] synonym: "3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1146630 "Gmelin Registry Number" xref: Beilstein:7022193 "Beilstein Registry Number" is_a: CHEBI:23399 relationship: is_conjugate_base_of CHEBI:18176 [Term] id: CHEBI:12875 name: trans-2-coumarate def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1342074 "Gmelin Registry Number" is_a: CHEBI:11594 relationship: is_conjugate_base_of CHEBI:18125 [Term] id: CHEBI:47921 name: cis-2-coumarate def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "cis-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3944847 "Beilstein Registry Number" is_a: CHEBI:11594 relationship: is_conjugate_base_of CHEBI:28873 [Term] id: CHEBI:47927 name: 3-coumarate def: "A coumarate that has formula C9H7O3." [] synonym: "3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:23399 relationship: is_conjugate_base_of CHEBI:47925 [Term] id: CHEBI:47928 name: trans-3-coumarate def: "A 3-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-trans-cinnamate" RELATED [UniProt:] synonym: "(2E)-3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2245729 "Gmelin Registry Number" is_a: CHEBI:47927 relationship: is_conjugate_base_of CHEBI:32357 [Term] id: CHEBI:58949 name: 3,4,5-trimethoxycinnamate def: "Conjugate base of 3,4,5-trimethoxycinnamic acid." [] synonym: "3,4,5-trimethoxycinnamic acid anion" RELATED [ChEBI:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:566519 [Term] id: CHEBI:59070 name: 2-cyanocinnamate def: "Conjugate base of 2-cyanocinnamic acid." [] synonym: "2-cyanocinnamate anion" RELATED [ChEBI:] synonym: "3-(2-cyanophenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1C#N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQVOPXGNHGTKOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:59069 [Term] id: CHEBI:58642 name: 2,3-dihydroxy-trans-cinnamate def: "Conjugate base of 2,3-dihydroxy-trans-cinnamic acid." [] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32356 is_a: CHEBI:36091 [Term] id: CHEBI:27804 name: cyclohexanecarboxylate alt_id: CHEBI:23476 alt_id: CHEBI:23475 alt_id: CHEBI:36083 def: "A monocarboxylic acid anion that has formula C7H11O2." [] synonym: "cyclohexanecarboxylic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325917 "Gmelin Registry Number" xref: Beilstein:3904573 "Beilstein Registry Number" xref: ChemIDplus:3198-23-0 "CAS Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:36096 [Term] id: CHEBI:23466 name: cyclohexadienecarboxylate synonym: "cyclohexadienecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:17708 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:555 alt_id: CHEBI:11182 alt_id: CHEBI:18952 def: "A cyclohexadienecarboxylate that has formula C7H7O4." [] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36104 is_a: CHEBI:23466 [Term] id: CHEBI:36465 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:12792 alt_id: CHEBI:23273 def: "The anion resulting from the removal of a proton from the carboxylic acid group of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid." [] synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylate" RELATED [IUPAC:] synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylate" RELATED [IUPAC:] synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:17708 relationship: is_conjugate_base_of CHEBI:18340 [Term] id: CHEBI:60129 name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate def: "The (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." [] synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT [UniProt:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@]1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-CAHLUQPWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36465 relationship: is_enantiomer_of CHEBI:60131 relationship: is_conjugate_base_of CHEBI:37888 [Term] id: CHEBI:60131 name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate def: "The (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." [] synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-VDTYLAMSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36465 relationship: is_enantiomer_of CHEBI:60129 relationship: is_conjugate_base_of CHEBI:37889 [Term] id: CHEBI:25482 name: naphthoate synonym: "naphthalenecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:36298 name: 1-naphthoate alt_id: CHEBI:30901 alt_id: CHEBI:19072 def: "A naphthoate that has formula C11H7O2." [] synonym: "1-naphthoate(1-)" RELATED [ChEBI:] synonym: "naphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNETULKMXZVUST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905477 "Beilstein Registry Number" xref: Gmelin:332225 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:36466 is_a: CHEBI:25482 [Term] id: CHEBI:36107 name: 2-naphthoate alt_id: CHEBI:30902 alt_id: CHEBI:19724 def: "A naphthoate that has formula C11H7O2." [] synonym: "naphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthoate(1-)" RELATED [ChEBI:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329643 "Gmelin Registry Number" xref: Beilstein:3905271 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:36106 is_a: CHEBI:25482 [Term] id: CHEBI:36109 name: piperidinecarboxylate synonym: "piperidinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16187 name: 1-piperideine-2-carboxylate alt_id: CHEBI:12278 alt_id: CHEBI:18885 alt_id: CHEBI:11153 def: "A piperidinecarboxylate that has formula C6H8NO2." [] synonym: "3,4,5,6-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01258 "KEGG COMPOUND" is_a: CHEBI:36109 relationship: is_conjugate_base_of CHEBI:30912 [Term] id: CHEBI:36110 name: pipecolate alt_id: CHEBI:30914 alt_id: CHEBI:26141 def: "A piperidinecarboxylate that has formula C6H10NO2." [] synonym: "piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36109 relationship: is_conjugate_base_of CHEBI:17964 [Term] id: CHEBI:18703 name: D-pipecolate def: "A pipecolate that has formula C6H10NO2." [] synonym: "(2R)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolate" RELATED [ChEBI:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533523 "Gmelin Registry Number" is_a: CHEBI:36110 relationship: is_conjugate_acid_of CHEBI:41582 relationship: is_enantiomer_of CHEBI:30633 [Term] id: CHEBI:30633 name: L-pipecolate alt_id: CHEBI:13153 alt_id: CHEBI:18796 def: "A pipecolate that has formula C6H10NO2." [] synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-pipecolate" RELATED [ChEBI:] synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C00408 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18703 is_a: CHEBI:36110 relationship: is_conjugate_acid_of CHEBI:30913 [Term] id: CHEBI:36125 name: cyclitol carboxylic acid anion synonym: "cyclitol carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:26490 name: quinate def: "A cyclitol carboxylate." [] relationship: is_conjugate_base_of CHEBI:26493 is_a: CHEBI:36125 [Term] id: CHEBI:29751 name: (-)-quinate alt_id: CHEBI:15000 alt_id: CHEBI:26489 def: "A quinate that has formula C7H11O6." [] synonym: "1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-quinate" EXACT [IUBMB:] synonym: "Quinate" RELATED [KEGG COMPOUND:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17521 is_a: CHEBI:26490 [Term] id: CHEBI:57644 name: chlorogenate alt_id: CHEBI:23144 def: "The conjugate base of chlorogenic acid; major species at pH 7.3." [] synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorogenate anion" RELATED [ChEBI:] synonym: "C16H17O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6097142 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:29751 relationship: is_conjugate_base_of CHEBI:16112 [Term] id: CHEBI:36126 name: cyclohexenecarboxylate synonym: "cyclohexenecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:36128 name: cyclopropanecarboxylate def: "A monocarboxylic acid anion that has formula C4H5O2." [] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:745858 "Gmelin Registry Number" xref: Beilstein:3537480 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:23500 [Term] id: CHEBI:30526 name: 1-aminocyclopropanecarboxylate alt_id: CHEBI:11251 alt_id: CHEBI:19026 def: "An alpha-amino-acid anion that has formula C4H6NO2." [] synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5501203 "Beilstein Registry Number" xref: ChEBI:C01234 "KEGG COMPOUND" xref: ChEBI:c0352 "UM-BBD compID" relationship: has_functional_parent CHEBI:36128 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18053 relationship: is_conjugate_base_of CHEBI:58360 [Term] id: CHEBI:18052 name: loganate alt_id: CHEBI:25067 alt_id: CHEBI:14524 def: "A monocarboxylic acid anion that has formula C16H23O10." [] synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01512 "KEGG COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30632 [Term] id: CHEBI:16146 name: maleamate alt_id: CHEBI:25116 alt_id: CHEBI:14557 def: "A monocarboxylic acid anion that has formula C4H4NO3." [] synonym: "(2Z)-4-amino-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:29045 [Term] id: CHEBI:59911 name: N-formylmaleamate def: "The conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group." [] synonym: "(Z)-4-formamido-4-oxobut-2-enoate" RELATED [ChEBI:] synonym: "N-formylmaleamate anion" RELATED [ChEBI:] synonym: "(2Z)-4-formamido-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=O)NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HSKSAKBZUITULZ-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11657932 "Beilstein Registry Number" xref: SUBMITTER:18678916 "PubMed citation" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:16146 relationship: is_conjugate_base_of CHEBI:59930 [Term] id: CHEBI:17573 name: glycyrrhetinate alt_id: CHEBI:14366 alt_id: CHEBI:24415 def: "A monocarboxylic acid anion that has formula C30H45O4." [] synonym: "Glycyrrhetinate" EXACT [KEGG COMPOUND:] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-YKLVYJNSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number" xref: KEGG COMPOUND:471-53-4 "CAS Registry Number" xref: ChEBI:C02283 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30853 is_a: CHEBI:35757 [Term] id: CHEBI:26457 name: 1-pyrrolinecarboxylate synonym: "1-pyrrolinecarboxylates" RELATED [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23763 is_a: CHEBI:35757 [Term] id: CHEBI:17425 name: 1-pyrroline-2-carboxylate alt_id: CHEBI:11295 alt_id: CHEBI:23602 alt_id: CHEBI:12279 alt_id: CHEBI:19093 def: "The anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid." [] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-pyrroline 2-carboxylate" RELATED [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6191120 "Beilstein Registry Number" xref: ChEBI:C03564 "KEGG COMPOUND" is_a: CHEBI:26457 relationship: is_conjugate_base_of CHEBI:36761 [Term] id: CHEBI:15893 name: 1-pyrroline-5-carboxylate alt_id: CHEBI:19095 alt_id: CHEBI:26458 alt_id: CHEBI:11689 alt_id: CHEBI:11297 alt_id: CHEBI:19873 def: "A 1-pyrrolinecarboxylate that has formula C5H6NO2." [] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04322 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:1372 is_a: CHEBI:26457 [Term] id: CHEBI:17388 name: (S)-1-pyrroline-5-carboxylate alt_id: CHEBI:18727 alt_id: CHEBI:12409 def: "A 1-pyrroline-5-carboxylate that has formula C5H6NO2." [] synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-pyrroline-5-carboxylate" EXACT [UniProt:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03912 "KEGG COMPOUND" is_a: CHEBI:15893 relationship: is_conjugate_base_of CHEBI:371 [Term] id: CHEBI:58509 name: 1-pyrroline-3-hydroxy-5-carboxylate def: "Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid." [] synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CC(N=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27391 is_a: CHEBI:26457 [Term] id: CHEBI:62612 name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate def: "The 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3." [] synonym: "(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate" EXACT [UniProt:] synonym: "L-1-pyrroline-3-hydroxy-5-carboxylate(1-)" RELATED [ChEBI:] synonym: "L-Delta(1)-pyrroline 3-hydroxy-5-carboxylate" RELATED [MetaCyc:] synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@H](N=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-DMTCNVIQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:PYRROLINE-HYDROXY-CARBOXYLATE "MetaCyc" is_a: CHEBI:26457 relationship: is_conjugate_base_of CHEBI:6151 [Term] id: CHEBI:35680 name: abietate def: "An abietane diterpenoid that has formula C20H29O2." [] synonym: "abieta-7,13-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "abieta-7,13-dien-18-oate" RELATED [UniProt:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:385720 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28987 is_a: CHEBI:36762 is_a: CHEBI:35757 [Term] id: CHEBI:36235 name: bile acid anion synonym: "bile acid anions" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:35757 is_a: CHEBI:50160 [Term] id: CHEBI:36234 name: chenodeoxycholate alt_id: CHEBI:57884 alt_id: CHEBI:23093 alt_id: CHEBI:13960 def: "Conjugate base of chenodeoxycholic acid; major species at pH 7.3." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "chenodeoxycholate(1-)" RELATED [ChEBI:] synonym: "chenodeoxycholate anion" RELATED [ChEBI:] synonym: "chenodeoxycholate" EXACT [UniProt:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3703074 "Beilstein Registry Number" is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:16755 [Term] id: CHEBI:29747 name: cholate alt_id: CHEBI:20216 alt_id: CHEBI:13978 alt_id: CHEBI:57748 alt_id: CHEBI:23168 alt_id: CHEBI:11895 def: "A bile acid anion that has formula C24H39O5." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate" RELATED [ChEBI:] synonym: "cholate" EXACT [UniProt:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915750 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16359 is_a: CHEBI:36235 [Term] id: CHEBI:29744 name: lithocholate alt_id: CHEBI:20237 alt_id: CHEBI:11905 alt_id: CHEBI:25066 def: "A bile acid anion that has formula C24H39O3." [] synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:16325 [Term] id: CHEBI:11893 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate def: "A 7-oxo steroid that has formula C24H37O5." [] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCPKKNRWFXMAT-RRWYKFPJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16390 is_a: CHEBI:36235 is_a: CHEBI:47789 [Term] id: CHEBI:11901 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate alt_id: CHEBI:57725 def: "Conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3." [] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate" EXACT [UniProt:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHNUBCEFJLAGN-DMMBONCOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16312 is_a: CHEBI:36235 [Term] id: CHEBI:11867 name: 3-oxo-5beta-cholanate def: "A bile acid anion that has formula C24H37O3." [] synonym: "3-oxo-5beta-cholan-24-oate" RELATED [UniProt:] synonym: "3-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQFUORWRVZTHT-OPTMKGCMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:17639 [Term] id: CHEBI:15755 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate alt_id: CHEBI:20211 alt_id: CHEBI:11900 alt_id: CHEBI:58663 alt_id: CHEBI:59453 def: "A bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group." [] synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholanate" EXACT [UniProt:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-KRHHAYMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:36240 [Term] id: CHEBI:58734 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate" RELATED [ChEBI:] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48043 is_a: CHEBI:36235 [Term] id: CHEBI:58750 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-RXDNHGQQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48467 is_a: CHEBI:36235 [Term] id: CHEBI:58875 name: hyodeoxycholate def: "Conjugate base of hyodeoxycholic acid." [] synonym: "hyodeoxycholate" EXACT [UniProt:] synonym: "(3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:] synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-SIBKNCMHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5619593 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:52023 is_a: CHEBI:36235 [Term] id: CHEBI:58876 name: murideoxycholate def: "Conjugate base of murideoxycholic acid." [] synonym: "(3alpha,5beta,6beta)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:] synonym: "murideoxycholate anion" RELATED [ChEBI:] synonym: "6beta-hydroxylithocholate" RELATED [UniProt:] synonym: "3alpha,6beta-dihydroxycholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52030 is_a: CHEBI:36235 [Term] id: CHEBI:37322 name: penta-2,4-dienoate def: "A monocarboxylic acid anion that has formula C5H5O2." [] synonym: "2,4-pentadienoate" RELATED [ChEBI:] synonym: "penta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:35964 [Term] id: CHEBI:26452 name: pyrrolecarboxylate def: "A monocarboxylic acid anion comprising any pyrrole carrying a single carboxylate substiuent." [] synonym: "pyrrolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:26455 [Term] id: CHEBI:27660 name: pyrrole-2-carboxylate alt_id: CHEBI:45388 alt_id: CHEBI:26451 def: "A pyrrolecarboxylate that has formula C5H4NO2." [] synonym: "1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1006285 "Gmelin Registry Number" xref: Beilstein:3663073 "Beilstein Registry Number" is_a: CHEBI:26452 relationship: is_conjugate_base_of CHEBI:36751 [Term] id: CHEBI:62210 name: 5-hydroxypyrrole-2-carboxylate def: "A pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid." [] synonym: "5-hydroxy-1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxypyrrole-2-carboxylate(1-)" RELATED [ChEBI:] synonym: "5-hydroxypyrrole-2-carboxylate" EXACT [UniProt:] synonym: "5-hydroxypyrrole-2-carboxylate anion" RELATED [ChEBI:] synonym: "C5H4NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc([nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAJSFWNJRLTBCG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:c0882 "UM-BBD compID" is_a: CHEBI:26452 relationship: is_conjugate_base_of CHEBI:62212 [Term] id: CHEBI:38316 name: pyrimidinecarboxylate anion synonym: "pyrimidinecarboxylate anions" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:39447 [Term] id: CHEBI:30839 name: orotate alt_id: CHEBI:25719 alt_id: CHEBI:14698 def: "A pyrimidinecarboxylate anion that has formula C5H3N2O4." [] synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3651747 "Beilstein Registry Number" xref: Beilstein:73-97-2 "CAS Registry Number" xref: Gmelin:464718 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:17568 relationship: is_conjugate_base_of CHEBI:16742 is_a: CHEBI:38316 [Term] id: CHEBI:30867 name: dihydroorotate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid." [] synonym: "2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroorotate" RELATED [ChEBI:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30839 relationship: is_conjugate_base_of CHEBI:30865 is_a: CHEBI:35757 [Term] id: CHEBI:30864 name: (S)-dihydroorotate alt_id: CHEBI:11063 alt_id: CHEBI:18777 def: "A dihydroorotate that has formula C5H5N2O4." [] synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydroorotate" RELATED [ChEBI:] synonym: "4,5-dihydro-L-orotate" RELATED [ChEBI:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1484350 "Gmelin Registry Number" is_a: CHEBI:30867 relationship: is_conjugate_base_of CHEBI:17025 [Term] id: CHEBI:58159 name: uracil-5-carboxylate def: "The conjugate base of uracil-5-carboxylic acid; major species at pH 7.3." [] synonym: "uracil-5-carboxylate anion" RELATED [ChEBI:] synonym: "uracil-5-carboxylate(1-)" RELATED [ChEBI:] synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17477 is_a: CHEBI:38316 [Term] id: CHEBI:15237 name: thiomorpholine-3-carboxylate def: "The conjugate base of thiomorpholine-3-carboxylic acid." [] synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiomorpholine 3-carboxylate" RELATED [UniProt:] synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36393 relationship: is_conjugate_base_of CHEBI:17195 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:58047 [Term] id: CHEBI:13862 name: asparagusate def: "A dithiolane that has formula C4H5O2S2." [] synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4800403 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:38226 relationship: is_conjugate_base_of CHEBI:18091 is_a: CHEBI:35757 is_a: CHEBI:39192 [Term] id: CHEBI:28983 name: 2-(4-chlorophenyl)-3,3-dichloropropenoic acid alt_id: CHEBI:19411 alt_id: CHEBI:967 is_a: CHEBI:36683 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:18555 name: (3,5-dichlorophenyl)ureidoformate def: "An urea that has formula C9H7Cl2N2O3." [] synonym: "[(3,5-dichlorophenyl)carbamoyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3,5-dichlorophenyl)carbamoyl]glycinate" RELATED [ChEBI:] synonym: "(3,5-dichlorophenylurea)acetate" RELATED [UM-BBD:] synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" RELATED [ChEBI:] synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCIJFKZPJAVKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:62584-33-2 "CAS Registry Number" is_a: CHEBI:47857 is_a: CHEBI:36683 is_a: CHEBI:35757 [Term] id: CHEBI:38466 name: imidazolyl carboxylic acid anion synonym: "imidazolyl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:24780 is_a: CHEBI:35757 [Term] id: CHEBI:27247 name: urocanate def: "An imidazolyl carboxylic acid anion that has formula C6H5N2O2." [] synonym: "3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00785 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27248 is_a: CHEBI:38466 [Term] id: CHEBI:17771 name: trans-urocanate alt_id: CHEBI:15298 def: "An urocanate that has formula C6H5N2O2." [] synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(imidazol-4-yl)propenoate" RELATED [IUBMB:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5735282 "Beilstein Registry Number" is_a: CHEBI:27247 relationship: is_conjugate_base_of CHEBI:30817 [Term] id: CHEBI:30819 name: cis-urocanate def: "An urocanate that has formula C6H5N2O2." [] synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5735281 "Beilstein Registry Number" is_a: CHEBI:27247 relationship: is_conjugate_base_of CHEBI:30818 [Term] id: CHEBI:58564 name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate def: "Trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid." [] synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28413 is_a: CHEBI:58945 is_a: CHEBI:38466 [Term] id: CHEBI:58565 name: 5-hydroxyimidazole-4-acetate def: "Conjugate base of 5-hydroxyimidazole-4-acetic acid." [] synonym: "(5-hydroxy-1H-imidazol-4-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1[nH]cnc1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUKSLQXRSAEOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28416 is_a: CHEBI:38466 [Term] id: CHEBI:38468 name: indol-3-yl carboxylic acid anion synonym: "indol-3-yl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:17640 name: 3-(indol-3-yl)pyruvate alt_id: CHEBI:11738 alt_id: CHEBI:14454 alt_id: CHEBI:11113 alt_id: CHEBI:24816 def: "An indol-3-yl carboxylic acid anion that has formula C11H8NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-3-pyruvate" RELATED [ChEBI:] synonym: "C11H8NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:29750 [Term] id: CHEBI:30854 name: indole-3-acetate alt_id: CHEBI:24801 alt_id: CHEBI:14447 alt_id: CHEBI:14452 def: "An indol-3-yl carboxylic acid anion that has formula C10H8NO2." [] synonym: "1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanoate" RELATED [ChEBI:] synonym: "C10H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329972 "Gmelin Registry Number" xref: Beilstein:3906817 "Beilstein Registry Number" is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:16411 [Term] id: CHEBI:62622 name: (5-hydroxyindol-3-yl)acetate def: "The indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3" [] synonym: "5-hydroxy-3-indole acetic acid anion" RELATED [ChEBI:] synonym: "(5-hydroxyindol-3-yl)acetate(1-)" RELATED [ChEBI:] synonym: "5-hydroxyindoleacetate(1-)" RELATED [SUBMITTER:] synonym: "(5-hydroxy-1H-indol-3-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-hydroxyindol-3-yl)acetate" EXACT [UniProt:] synonym: "C10H8NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2[nH]cc(CC([O-])=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8630548 "Reaxys Registry Number" xref: SUBMITTER:5-HYDROXYINDOLE_ACETATE "MetaCyc" relationship: is_conjugate_base_of CHEBI:27823 is_a: CHEBI:38468 [Term] id: CHEBI:38609 name: indolecarboxylate synonym: "indolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:35757 [Term] id: CHEBI:16875 name: 5,6-dihydroxyindole-2-carboxylate alt_id: CHEBI:12081 def: "An indolecarboxylate that has formula C9H6NO4." [] synonym: "5,6-dihydroxy-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38609 is_a: CHEBI:23781 relationship: is_conjugate_base_of CHEBI:2003 relationship: is_conjugate_acid_of CHEBI:20515 [Term] id: CHEBI:20515 name: 5,6-dioxidoindole-2-carboxylate def: "An indolecarboxylate that has formula C9H4NO4." [] synonym: "5,6-dioxido-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc2cc([O-])c([O-])cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:2470948 "Gmelin Registry Number" is_a: CHEBI:23781 is_a: CHEBI:38609 relationship: is_conjugate_base_of CHEBI:16875 [Term] id: CHEBI:38668 name: purinecarboxylate synonym: "purinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16806 name: xanthine-8-carboxylate alt_id: CHEBI:15319 alt_id: CHEBI:27318 def: "A purinecarboxylate that has formula C6H3N4O4." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRZJGNXBSRQZGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03314 "KEGG COMPOUND" is_a: CHEBI:38668 relationship: has_functional_parent CHEBI:15318 relationship: is_conjugate_base_of CHEBI:30881 [Term] id: CHEBI:38674 name: chromenemonocarboxylate synonym: "chromenemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:23232 is_a: CHEBI:35757 [Term] id: CHEBI:20699 name: 6-amino-2-hydroxychromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 is_a: CHEBI:38676 [Term] id: CHEBI:19624 name: 2-hydroxy-7-methylchromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 [Term] id: CHEBI:19623 name: 2-hydroxy-7-hydroxymethylchromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 [Term] id: CHEBI:59350 name: 2-hydroxychromene-2-carboxylate def: "Conjugate base of 2-hydroxy-2H-chromene-2-carboxylic acid." [] synonym: "2-hydroxychromene-2-carboxylate" EXACT [UniProt:] synonym: "2-hydroxy-2H-chromene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1(Oc2ccccc2C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYIZQLNYONEFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38674 relationship: is_conjugate_base_of CHEBI:28992 [Term] id: CHEBI:38773 name: quinolinemonocarboxylate synonym: "quinolinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:26513 [Term] id: CHEBI:19775 name: quinaldate alt_id: CHEBI:241750 def: "The conjugate base of quinaldic acid; major species at pH 7.3." [] synonym: "quinaldate anion" RELATED [ChEBI:] synonym: "quinaldate(1-)" RELATED [ChEBI:] synonym: "quinoline-2-carboxylate" RELATED [ChEBI:] synonym: "quinaldate" EXACT [UniProt:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905706 "Beilstein Registry Number" xref: Beilstein:329846 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18386 is_a: CHEBI:38773 [Term] id: CHEBI:58454 name: kynurenate alt_id: CHEBI:24991 def: "Conjugate base of kynurenic acid" [] synonym: "4-hydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(nc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18344 is_a: CHEBI:38773 [Term] id: CHEBI:59066 name: oxolinate def: "Conjugate base of oxolinic acid." [] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10NO5" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3563086 "Beilstein Registry Number" is_a: CHEBI:38773 relationship: is_conjugate_base_of CHEBI:138856 [Term] id: CHEBI:38796 name: pteroates is_a: CHEBI:35757 is_a: CHEBI:26375 [Term] id: CHEBI:26376 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoate def: "A pteroate that has formula C14H11N6O3." [] synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8512174 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27623 is_a: CHEBI:38793 relationship: is_tautomer_of CHEBI:37078 is_a: CHEBI:38796 [Term] id: CHEBI:38793 name: pteroate alt_id: CHEBI:37074 synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38796 relationship: is_conjugate_base_of CHEBI:38794 [Term] id: CHEBI:37078 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoate def: "A pteroate that has formula C14H11N6O3." [] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38793 relationship: is_tautomer_of CHEBI:26376 relationship: is_conjugate_base_of CHEBI:37055 [Term] id: CHEBI:17839 name: 7,8-dihydropteroate alt_id: CHEBI:23762 alt_id: CHEBI:14160 def: "A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group." [] synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:7-8-DIHYDROPTEROATE "MetaCyc" xref: CiteXplore:9118956 "PubMed citation" xref: ChEBI:C00921 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4581 relationship: has_functional_parent CHEBI:38793 is_a: CHEBI:38796 [Term] id: CHEBI:23151 name: chlorophenoxyacetate ion is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:38846 [Term] id: CHEBI:28739 name: (4-chlorophenoxy)acetate alt_id: CHEBI:20341 def: "A chlorophenoxyacetate ion that has formula C8H6ClO3." [] synonym: "4-chlorophenoxyacetate" RELATED [UM-BBD:] synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3953518 "Beilstein Registry Number" xref: Gmelin:397081 "Gmelin Registry Number" xref: UM-BBD:c0294 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1808 is_a: CHEBI:23151 [Term] id: CHEBI:19331 name: (2,4,5-trichlorophenoxy)acetate def: "A chlorophenoxyacetate ion that has formula C8H4Cl3O3." [] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI:] synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4Cl3O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:434053 "Gmelin Registry Number" xref: UM-BBD:c0361 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:27903 is_a: CHEBI:23151 [Term] id: CHEBI:19351 name: (2,4-dichlorophenoxy)acetate def: "A chlorophenoxyacetate ion that has formula C8H5Cl2O3." [] synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI:] synonym: "2,4-D" RELATED [UM-BBD:] synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0288 "UM-BBD compID" xref: Beilstein:3614847 "Beilstein Registry Number" xref: Gmelin:330841 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28854 is_a: CHEBI:23151 [Term] id: CHEBI:38846 name: phenoxyacetate def: "A monocarboxylic acid anion that has formula C8H7O3." [] synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905583 "Beilstein Registry Number" xref: Gmelin:328350 "Gmelin Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:8075 [Term] id: CHEBI:15036 name: retinoate def: "A retinoid that has formula C20H27O2." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:26536 is_a: CHEBI:26537 [Term] id: CHEBI:35291 name: all-trans-retinoate alt_id: CHEBI:26535 def: "A retinoate that has formula C20H27O2." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-retinoate" EXACT [UniProt:] synonym: "Retinoate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoate" EXACT [KEGG COMPOUND:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" is_a: CHEBI:15036 relationship: is_conjugate_base_of CHEBI:15367 [Term] id: CHEBI:47811 name: penamcarboxylate synonym: "penamcarboxylates" RELATED [ChEBI:] is_a: CHEBI:35992 is_a: CHEBI:35757 [Term] id: CHEBI:51356 name: penicillinate anion alt_id: CHEBI:58108 def: "Any anion formed by loss of a proton from the carboxy group of a penicillin." [] synonym: "penicillin anion" RELATED [ChEBI:] synonym: "penicillin anions" RELATED [ChEBI:] synonym: "C9H10N2O4SR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:47811 [Term] id: CHEBI:51355 name: phenoxymethylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O5S." [] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3916461 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27446 is_a: CHEBI:51356 [Term] id: CHEBI:51354 name: benzylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O4S." [] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915298 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18208 is_a: CHEBI:51356 [Term] id: CHEBI:50658 name: ampicillin(1-) def: "A penicillinate anion that has formula C16H18N3O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ampicillinate" RELATED [ChEBI:] synonym: "C16H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28971 is_a: CHEBI:51356 [Term] id: CHEBI:51350 name: cloxacillin(1-) def: "A penicillinate anion that has formula C19H17ClN3O5S." [] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406065 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49566 is_a: CHEBI:51356 [Term] id: CHEBI:51699 name: apalcillin(1-) def: "A penicillinate anion that has formula C25H22N5O6S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMQVYNAURODYCQ-SLFBBCNNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:51691 [Term] id: CHEBI:51762 name: azidocillin(1-) def: "A penicillinate anion that has formula C16H16N5O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N5O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:51758 [Term] id: CHEBI:51256 name: amoxicillin(1-) def: "A penicillinate anion that has formula C16H18N3O5S." [] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6077298 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:2676 is_a: CHEBI:51356 [Term] id: CHEBI:51811 name: ticarcillin(2-) def: "A penicillinate anion that has formula C15H14N2O6S2." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5780670 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:9587 is_a: CHEBI:51356 [Term] id: CHEBI:51863 name: azlocillin(1-) def: "A penicillinate anion that has formula C20H22N5O6S." [] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C20H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5683653 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:2956 [Term] id: CHEBI:51897 name: carbenicillin(2-) def: "A penicillinate anion that has formula C17H16N2O6S." [] synonym: "(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5394984 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:3393 [Term] id: CHEBI:51906 name: carfecillin(1-) def: "A penicillinate anion that has formula C23H21N2O6S." [] synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C23H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDASSHFKWDBBU-KVMCETHSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406126 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:3414 [Term] id: CHEBI:51918 name: nafcillin(1-) def: "A penicillinate anion that has formula C21H21N2O5S." [] synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4279301 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:7447 [Term] id: CHEBI:52016 name: carindacillin(1-) def: "A penicillinate anion that has formula C26H25N2O6S." [] synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C26H25N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIRBAUWICKGBFE-MNRDOXJOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406318 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52015 [Term] id: CHEBI:52017 name: dicloxacillin(1-) def: "A penicillinate anion that has formula C19H16Cl2N3O5S." [] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C19H16Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4773354 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:4511 [Term] id: CHEBI:52037 name: flucloxacillin(1-) def: "A penicillinate anion that has formula C19H16ClFN3O5S." [] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C19H16ClFN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5397371 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:5098 [Term] id: CHEBI:52059 name: hetacillin(1-) def: "A penicillinate anion that has formula C19H22N3O4S." [] synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405766 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:5683 [Term] id: CHEBI:52062 name: metampicillin(1-) def: "A penicillinate anion that has formula C17H18N3O4S." [] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C17H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZECHKJQHUVANE-MCYUEQNJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52060 [Term] id: CHEBI:52064 name: methicillin(1-) def: "A penicillinate anion that has formula C17H19N2O6S." [] synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4770226 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:6827 [Term] id: CHEBI:52066 name: mezlocillin(1-) def: "A penicillinate anion that has formula C21H24N5O8S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N5O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6049324 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:6919 [Term] id: CHEBI:52132 name: oxacillin(1-) def: "A penicillinate anion that has formula C19H18N3O5S." [] synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4278284 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:7809 [Term] id: CHEBI:52428 name: phenethicillin(1-) def: "A penicillinate anion that has formula C17H19N2O5S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pheneticillin(1-)" RELATED [ChEBI:] synonym: "C17H19N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NONJJLVGHLVQQM-JHXYUMNGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405596 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52427 [Term] id: CHEBI:52433 name: piperacillin(1-) def: "A penicillinate anion that has formula C23H26N5O7S." [] synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N5O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5369991 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:8232 [Term] id: CHEBI:52435 name: propicillin(1-) def: "A penicillinate anion that has formula C18H21N2O5S." [] synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C18H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOCWPKXKMNXINF-XQERAMJGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405732 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52429 [Term] id: CHEBI:52436 name: sulbenicillin(2-) def: "A penicillinate anion that has formula C16H16N2O7S2." [] synonym: "6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JETQIUPBHQNHNZ-OAYJICASSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5396701 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:9322 [Term] id: CHEBI:58399 name: isopenicillin N(1-) def: "Conjugate base of isopenicillin N." [] synonym: "6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "isopenicillin N anion" RELATED [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GTQWGBSQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18165 is_a: CHEBI:51356 [Term] id: CHEBI:58408 name: penicillin N(1-) def: "Conjugate base of penicillin N." [] synonym: "6beta-[(5R)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "penicillin N anion" RELATED [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GPUHXXMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:18203 [Term] id: CHEBI:30938 name: 6-aminopenicillanate alt_id: CHEBI:20704 alt_id: CHEBI:12207 def: "A penicillinate anion that has formula C8H11N2O3S." [] synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:604420 "Gmelin Registry Number" xref: ChEBI:C02954 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57869 is_a: CHEBI:51356 relationship: is_conjugate_acid_of CHEBI:16705 [Term] id: CHEBI:60541 name: benzylpenicillenate def: "The conjugate base of benzylpenicillenic acid." [] synonym: "penicillenate" RELATED [ChEBI:] synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate" RELATED [IUPAC:] synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion" RELATED [IUPAC:] synonym: "benzylpenicillenic acid anion" RELATED [ChEBI:] synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIWOHWWPXKJMS-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:14483916 "PubMed citation" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:60209 [Term] id: CHEBI:60560 name: S-benzylpenicillenate group def: "The radical group formally derived from benzylpenicillenate by homolysis of the S-H bond and loss of the hydrogen radical thereby formed." [] synonym: "S-penicillenate group" RELATED [ChEBI:] synonym: "C16H16N2O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:14483916 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:60541 is_a: CHEBI:64775 [Term] id: CHEBI:59005 name: 6-formamidopenicillanate def: "The conjugate base of 6-formamidopenicillanic acid." [] synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDQGTDMBVJCTBN-JCGDXUMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:47811 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59004 [Term] id: CHEBI:47869 name: thioglycolate(2-) def: "A monocarboxylic acid anion that has formula C2H2O2S." [] synonym: "mercaptoacetic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324389 "Gmelin Registry Number" xref: ChemIDplus:16561-17-4 "CAS Registry Number" xref: Beilstein:3903781 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30066 [Term] id: CHEBI:48311 name: diclofenac(1-) def: "The conjugate base of diclofenac." [] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3560933 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47381 [Term] id: CHEBI:45405 name: (3S)-3-(\{(2S)-2-[5-tert-butyl-3-\{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino\}-2-oxopyrazin-1(2H)-yl]butanoyl\}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate is_a: CHEBI:46815 is_a: CHEBI:38314 is_a: CHEBI:35757 [Term] id: CHEBI:49165 name: montelukast(1-) def: "An alkyl sulfide that has formula C35H35ClNO3S." [] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35ClNO3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7612011 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:50730 is_a: CHEBI:22327 is_a: CHEBI:26513 [Term] id: CHEBI:51057 name: 3-phenylpropionate alt_id: CHEBI:20186 alt_id: CHEBI:20187 def: "A monocarboxylic acid anion that has formula C9H9O2." [] synonym: "3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl propionate" RELATED [UM-BBD:] synonym: "C9H9O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0422 "UM-BBD compID" xref: Gmelin:328656 "Gmelin Registry Number" xref: Beilstein:4670367 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28631 [Term] id: CHEBI:52904 name: rose bengal(2-) def: "The anionic form of a fluorescent dye derived from a polyhalogenated fluorescin." [] synonym: "rose bengal dianion" RELATED [ChEBI:] synonym: "rose bengal anion" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H2Cl4I4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDNLFJGJEQUWRB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1445395 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52960 name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate def: "The conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(O)C(C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFUPBIBIDVFELV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_base_of CHEBI:52978 [Term] id: CHEBI:53794 name: (4-hydroxy-3-nitrophenyl)acetate def: "The conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "C8H6NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:546274 [Term] id: CHEBI:53799 name: (4-hydroxy-5-iodo-3-nitrophenyl)acetate def: "An acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." [] synonym: "nitrohydroxyiodophenylacetate" RELATED [ChEBI:] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5INO5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWFDZXSCIFGNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:53798 [Term] id: CHEBI:55331 name: 16-feruloyloxypalmitate def: "A monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group." [] synonym: "16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H39O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZDUZNVOVFUCD-HTXNQAPBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55330 [Term] id: CHEBI:55448 name: 2-[1-(\{5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl\}oxy)-2-oxoethoxy]-3-oxopropanoate def: "A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation." [] synonym: "NaIO4-treated PjCHO" RELATED [ChEBI:] synonym: "sodium periodate-treated PjCHO" RELATED [ChEBI:] synonym: "2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O13S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O13S/c21-7-15(20(25)26)32-16(8-22)31-14-6-5-13-17(19(14)24)18(23)11(9-30-13)10-3-1-2-4-12(10)33-34(27,28)29/h1-9,15-16,24H,(H,25,26)(H,27,28,29)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHOWFGWAUBWXGR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:35757 [Term] id: CHEBI:55492 name: carumonam(1-) def: "The anion formed by deprotonating carumonam at the carboxyl proton." [] synonym: "carumonam anion" RELATED [ChEBI:] synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N6O10S2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOJFJSJSIGLV-JNHMLNOCSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55486 [Term] id: CHEBI:55494 name: cefuzonam(1-) def: "The anion formed by deprotonating cefuzonam at the carboxyl oxygen." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefuzonam anion" RELATED [ChEBI:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14N7O5S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHKZHZLDMQGFF-ZSDSSEDPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55488 [Term] id: CHEBI:55498 name: ceftizoxime(1-) def: "The carboxylate anion of ceftizoxime." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N5O5S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8449783 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:553473 [Term] id: CHEBI:55509 name: cefmenoxime(1-) def: "The anion of cefmenoxime." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N9O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55490 [Term] id: CHEBI:487869 name: clavulanate def: "The conjugate base of clavulanic acid." [] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clavulanic acid anion" RELATED [ChEBI:] synonym: "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEMBL:] synonym: "C8H8NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZZVJAQRINQKSD-PBFISZAISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:48947 [Term] id: CHEBI:58993 name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate def: "The conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid." [] synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)ccc(CCCCC([O-])=O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLBWHJKXNZPCGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:58992 [Term] id: CHEBI:58989 name: 3,4,5-trimethoxybenzoate def: "The conjugate base of 3,4,5-trimethoxybenzoic acid." [] synonym: "C10H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSOFNCYXJUNBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3677002 "Beilstein Registry Number" is_a: CHEBI:51683 relationship: is_conjugate_base_of CHEBI:454991 is_a: CHEBI:35757 [Term] id: CHEBI:59003 name: alpha-sulfophenylacetate def: "The conjugate base of alpha-sulfophenylacetic acid." [] synonym: "Alpha sulfophenyl acetate" RELATED [ChEBI:] synonym: "phenyl(sulfo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)C(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNMCXDGQQVYSW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6166603 "PubMed citation" is_a: CHEBI:35757 is_a: CHEBI:33551 relationship: is_conjugate_base_of CHEBI:225282 [Term] id: CHEBI:58425 name: 5-oxo-4,5-dihydro-2-furylacetate def: "Conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid." [] synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEHSARSWGDCEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6197268 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18267 [Term] id: CHEBI:58440 name: quinoline-4-carboxylate def: "Conjugate base of quinoline-4-carboxylic acid" [] synonym: "quinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMSRUREDGBWKT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905939 "Beilstein Registry Number" xref: Gmelin:408549 "Gmelin Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18311 [Term] id: CHEBI:58465 name: dermatan sulfate(2-) def: "The conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups." [] synonym: "dermatan sulfate(2-)" EXACT [UniProt:] synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18376 is_a: CHEBI:35757 is_a: CHEBI:58958 is_a: CHEBI:61469 [Term] id: CHEBI:58480 name: N-[(R)-pantothenoyl]-L-cysteinate def: "Conjugate base of N-[(R)-pantothenoyl]-L-cysteine." [] synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6584591 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18416 [Term] id: CHEBI:58517 name: 3,4-dehydrothiomorpholine-3-carboxylate def: "Conjugate base of 3,4-dehydrothiomorpholine-3-carboxylic acid." [] synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXJCQXGAHSUJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27626 is_a: CHEBI:35757 [Term] id: CHEBI:59125 name: fosinopril(1-) def: "The anion formed by deprotonating fosinopril at the carboxyl proton." [] synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate" RELATED [ChEBI:] synonym: "(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6835932 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:5163 [Term] id: CHEBI:58596 name: coenzyme B(3-) def: "Trianion of coenzyme B." [] synonym: "(2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO7PS" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJSVEVEEGOEBZ-SCZZXKLOSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28890 [Term] id: CHEBI:58610 name: nocardicin E(1-) def: "Conjugate base of nocardicin E." [] synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N3O7" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-HKHZIIAMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29091 is_a: CHEBI:35757 [Term] id: CHEBI:58613 name: 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) def: "Trianion of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate." [] synonym: "1-[(2-carboxylatophenyl)amino]-1-deoxy-5-O-phosphonato-D-ribulose" RELATED [ChEBI:] synonym: "1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QKMBYNRMPRKVTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29112 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58621 name: dehydroabietate def: "Conjugate base of dehydroabietic acid." [] synonym: "abieta-8,11,13-trien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8351200 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:29571 is_a: CHEBI:35757 [Term] id: CHEBI:57255 name: 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide alt_id: CHEBI:58508 def: "Conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid." [] synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazolone-5-propanoate" RELATED [UniProt:] synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[c-]1[nH]cnc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYNHYKDPSRPBNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11041 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:27384 [Term] id: CHEBI:57263 name: 4-carboxylatomethylenebut-2-en-4-olide def: "Conjugate base of 4-carboxymethylenebut-2-en-4-olide." [] synonym: "(5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([O-])=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11972 is_a: CHEBI:35757 [Term] id: CHEBI:57274 name: 3,5-dibromo-4-oxidobenzoate(2-) def: "Dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions." [] synonym: "3,5-dibromo-4-oxidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2Br2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(Br)c([O-])c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1395 is_a: CHEBI:35757 is_a: CHEBI:50525 [Term] id: CHEBI:57277 name: 3-(3-hydroxyphenyl)propanoate def: "Conjugate base of 3-(3-hydroxyphenyl)propanoic acid." [] synonym: "3-(3-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1427 is_a: CHEBI:35757 [Term] id: CHEBI:57297 name: ent-kaur-16-en-19-oate def: "Conjugate base of ent-kaur-16-en-19-oic acid." [] synonym: "ent-kaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14?,15-,16-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7141541 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15417 [Term] id: CHEBI:57298 name: ent-7alpha-hydroxykaur-16-en-19-oate def: "Conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid." [] synonym: "ent-7alpha-hydroxykaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13?,14-,15-,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMLXVEXJZSTMBV-OHTROTHOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15419 [Term] id: CHEBI:57317 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) def: "A acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "(S)-malyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-CoA pentaanion" RELATED [ChEBI:] synonym: "C25H35N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQWLHMLMCDAEL-ZTGLTYRUSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15454 is_a: CHEBI:58946 is_a: CHEBI:35757 [Term] id: CHEBI:59175 name: bromfenac(1-) def: "The anion formed by deprotonating bromfenac at the carboxyl proton." [] synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetate" RELATED [ChEBI:] synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11BrNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5977197 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:240107 is_a: CHEBI:37141 is_a: CHEBI:22726 is_a: CHEBI:63473 [Term] id: CHEBI:58638 name: 4'''-demalonylsalvianin(1-) def: "Conjugate base of 4'''-demalonylsalvianin." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37O21" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31121 is_a: CHEBI:35757 [Term] id: CHEBI:58639 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate def: "Conjugate base of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid." [] synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N4O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7820454 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:31132 is_a: CHEBI:35757 [Term] id: CHEBI:58667 name: (R)-1-pyrroline-5-carboxylate def: "Conjugate base of (R)-1-pyrroline-5-carboxylic acid." [] synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36750 is_a: CHEBI:35757 [Term] id: CHEBI:58702 name: phosphonatoenolpyruvate def: "Trianion of phosphoenolpyruvic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "phosphoenolpyruvate" RELATED [UniProt:] synonym: "2-(phosphonoatooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=C)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:486447 "Gmelin Registry Number" xref: Beilstein:3951723 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:44897 is_a: CHEBI:35757 [Term] id: CHEBI:59205 name: carboprost(1-) def: "The anion formed by deprotonating carboprost at the carboxyl proton." [] synonym: "(15S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "(15S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "(15S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "C21H35O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJKPYFALUEJCK-WJDSMEDOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:3403 [Term] id: CHEBI:3404 name: carboprost tromethamine def: "The tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." [] synonym: "(15S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" RELATED [IUPAC:] synonym: "carboprost trometamol" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "15(S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "C25H47NO8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00429 "DrugBank" xref: KEGG DRUG:D00682 "KEGG DRUG" xref: ChemIDplus:58551-69-2 "CAS Registry Number" is_a: CHEBI:46850 relationship: has_part CHEBI:59205 relationship: has_part CHEBI:46097 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:50691 [Term] id: CHEBI:58715 name: calcitroate def: "Conjugate base of calcitroic acid." [] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLYZRMZFUWLOZ-ZTIKAOTBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47828 is_a: CHEBI:35757 [Term] id: CHEBI:58737 name: (R)-2-O-sulfonatolactate(2-) def: "Dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "(2R)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48290 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:58738 name: (R)-3-sulfolactate def: "An organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid." [] synonym: "(2R)-3-sulfolactate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" xref: MetaCyc:CPD-367 "MetaCyc" xref: CiteXplore:20007648 "PubMed citation" relationship: is_conjugate_base_of CHEBI:48291 is_a: CHEBI:35757 is_a: CHEBI:33554 [Term] id: CHEBI:58744 name: 3-(3,4-dihydroxyphenyl)propanoate def: "Conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid." [] synonym: "3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48400 is_a: CHEBI:35757 [Term] id: CHEBI:58659 name: 8(R)-HPODE(1-) def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3." [] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" RELATED [UniProt:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:34485 is_a: CHEBI:35757 [Term] id: CHEBI:58757 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate def: "Conjugate base of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid." [] synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQGVDXDXBAABN-FQSPHKRJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48905 is_a: CHEBI:35757 [Term] id: CHEBI:58780 name: 2,6-dihydroxynicotinate def: "Conjugate base of 2,6-dihydroxynicotinic acid." [] synonym: "2,6-dihydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZQNUHGOYVJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4425915 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49087 is_a: CHEBI:35757 [Term] id: CHEBI:59527 name: naproxen(1-) def: "The anion formed from naproxen by loss of a proton from the carboxy group." [] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4461309 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:7476 [Term] id: CHEBI:59590 name: clorazepic acid anion def: "The anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid." [] synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clorazepate" RELATED [ChEBI:] synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChEBI:] synonym: "C16H10ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8125954 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:3761 [Term] id: CHEBI:57421 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate def: "Conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid." [] synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRJNVJQSPMQTQ-XKLQKUTNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15580 is_a: CHEBI:35757 [Term] id: CHEBI:58824 name: sulfonatoacetate def: "Dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups." [] synonym: "sulfonatoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfonatoacetate" RELATED [ChEBI:] synonym: "C2H2O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGGIJOLULBJGTQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3905009 "Beilstein Registry Number" xref: Gmelin:326302 "Gmelin Registry Number" is_a: CHEBI:35757 is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:50519 [Term] id: CHEBI:58878 name: 2-oxo-1,2-dihydroquinoline-4-carboxylate def: "Conjugate base of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid." [] synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52045 is_a: CHEBI:35757 [Term] id: CHEBI:57444 name: 12(S)-HPETE(1-) def: "Conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "12(S)-HPETE anion" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15626 is_a: CHEBI:35757 [Term] id: CHEBI:59720 name: HPETE anion def: "An anion arising from deprotonation of the carboxylic acid function of any mono-hydroperoxy (e)icosatetraenoic acid (HPETE)" [] synonym: "HPETE anions" RELATED [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:24644 is_a: CHEBI:62937 [Term] id: CHEBI:57447 name: 8(R)-HPETE(1-) def: "Conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "8(R)-HPETE anion" RELATED [ChEBI:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-GTYUHVKWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15629 is_a: CHEBI:59720 [Term] id: CHEBI:57446 name: 15(S)-HPETE(1-) def: "Conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "15(S)-HPETE anion" RELATED [ChEBI:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15628 is_a: CHEBI:59720 [Term] id: CHEBI:57450 name: 5(S)-HPETE(1-) def: "Conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "5(S)-HPTE" RELATED [UniProt:] synonym: "5(S)-HPETE anion" RELATED [ChEBI:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59720 relationship: is_conjugate_base_of CHEBI:15632 [Term] id: CHEBI:57466 name: 13(S)-HPODE(1-) def: "Conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function." [] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HPODE anion" RELATED [ChEBI:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10594821 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15655 is_a: CHEBI:35757 [Term] id: CHEBI:57467 name: (11S)-11-hydroperoxylinoleate def: "Conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(11S)-11-hydroperoxylinoleate anion" RELATED [ChEBI:] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWDMWAXENHPLY-PDBSFCERSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15657 is_a: CHEBI:35757 [Term] id: CHEBI:57487 name: pyruvate oxime def: "Conjugate base of pyruvic oxime." [] synonym: "2-(hydroxyimino)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVGBKLTYYAYYGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1857618 "Beilstein Registry Number" xref: Gmelin:324676 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15730 is_a: CHEBI:35757 [Term] id: CHEBI:57488 name: hydrogen phosphonatoacetate(2-) def: "Dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate." [] synonym: "(hydroxyphosphinato)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O5P" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4800894 "Beilstein Registry Number" xref: Gmelin:2690309 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15732 is_a: CHEBI:35757 [Term] id: CHEBI:57490 name: N-carbamoylsarcosinate def: "Conjugate base of N-carbamoylsarcosine." [] synonym: "2-[carbamoyl(methyl)amino]acetate" RELATED [ChEBI:] synonym: "[carbamoyl(methyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "CN(CC([O-])=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15737 [Term] id: CHEBI:59731 name: amidotrizoic acid anion def: "The anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid." [] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "amidotrizoic acid(1-)" RELATED [ChEBI:] synonym: "amidotrizoate" RELATED [ChEBI:] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid anion" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid anion" RELATED [ChEBI:] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid(1-)" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid(1-)" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoate" RELATED [ChEBI:] synonym: "C11H8I3N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4005652 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:53691 relationship: has_role CHEBI:48425 [Term] id: CHEBI:31812 name: meglumine amidotrizoate def: "The N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced." [] synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:] synonym: "N-methylglucamine 3,5-diacetamido-2,4,6-tri-iodobenzoate" RELATED [ChEBI:] synonym: "urografic acid methylglucamine salt" RELATED [ChEBI:] synonym: "1-deoxy-1-(methylammonio)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "diatrizoate meglumine" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" RELATED [ChEBI:] synonym: "meglumine diatrizoate" RELATED [ChemIDplus:] synonym: "amidotrizoate meglumine" RELATED [ChemIDplus:] synonym: "methylglucamine diatrizoate" RELATED [ChemIDplus:] synonym: "diatrizoate methylglucamine" RELATED [ChemIDplus:] synonym: "C18H26I3N3O9" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIKKOBKEXMRYFQ-WZTVWXICSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00271 "DrugBank" xref: Beilstein:4120465 "Beilstein Registry Number" xref: KEGG DRUG:131-49-7 "CAS Registry Number" xref: ChEMBL:774790 "ChEMBL COMPOUND" xref: ChemIDplus:131-49-7 "CAS Registry Number" xref: KEGG DRUG:D02015 "KEGG DRUG" is_a: CHEBI:35757 relationship: has_part CHEBI:59731 relationship: has_part CHEBI:59732 relationship: has_role CHEBI:37338 [Term] id: CHEBI:58911 name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) def: "Anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." [] synonym: "delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "7-hydroxy-5-oxido-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21O15" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNFHDAUGLIPVPU-XQKZCQIMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55334 is_a: CHEBI:35757 [Term] id: CHEBI:58912 name: ternatin C5(2-) def: "Dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups." [] synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dioxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ternatin C5 dianion" RELATED [ChEBI:] synonym: "C36H40O25" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWJFYJOBVFTF-KTEHMMPASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55335 is_a: CHEBI:35757 [Term] id: CHEBI:58913 name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) def: "Anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." [] synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-7-hydroxy-5-oxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "C30H31O20" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLZPXCREROAPG-YEQKKNNOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55336 is_a: CHEBI:35757 [Term] id: CHEBI:58924 name: isopimarate def: "Conjugate base of isopimaric acid." [] synonym: "(13alpha)-pimara-7,15-dien-18-oate" RELATED [ChEBI:] synonym: "isopimarate anion" RELATED [ChEBI:] synonym: "(13S)-pimara-7,15-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-KRFUXDQASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:6039 is_a: CHEBI:35757 [Term] id: CHEBI:57557 name: (R)-5-diphosphonatomevalonate(4-) def: "An organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid." [] synonym: "(3R)-3-hydroxy-3-methyl-5-{[(phosphonatooxy)phosphinato]oxy}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O10P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15899 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57586 name: biotinate def: "Conjugate base of biotin arising from deprotonation of the carboxy group." [] synonym: "biotin" RELATED [UniProt:] synonym: "biotinate anion" RELATED [ChEBI:] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:BIOTIN "MetaCyc" xref: Beilstein:10186323 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15956 is_a: CHEBI:35757 [Term] id: CHEBI:62046 name: biotinate sulfoxide(1-) def: "A monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3." [] synonym: "D-biotin sulfoxide" RELATED [ChEBI:] synonym: "biotin sulfoxide" RELATED [SUBMITTER:] synonym: "5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "biotinate S-oxide" RELATED [ChEBI:] synonym: "C10H15N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCSKCIQYNAOBNQ-YBSFLMRUSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-722 "MetaCyc" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:57586 relationship: is_conjugate_base_of CHEBI:62193 [Term] id: CHEBI:57605 name: adenin-9-yl riburonosate(1-) def: "The conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function." [] synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronate" RELATED [ChEBI:] synonym: "9-riburonosyladenine anion" RELATED [ChEBI:] synonym: "adenosine 5'-carboxylate" RELATED [ChEBI:] synonym: "adenin-9-yl riburonosate anion" RELATED [ChEBI:] synonym: "C10H10N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYWUFHJUDTSOC-SOVPELCUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4015968 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16009 is_a: CHEBI:35757 is_a: CHEBI:26394 [Term] id: CHEBI:59887 name: 2-imino-3-(7-chloroindol-3-yl)propanoate(1-) def: "The conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propanoate arising from deprotonation of the iminio function." [] synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate anion" RELATED [ChEBI:] synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate" RELATED [UniProt:] synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLZHCIMBPNTHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59194 is_a: CHEBI:35757 [Term] id: CHEBI:59894 name: (Z)-3-aminoacrylate def: "The conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3." [] synonym: "aminoacrylate" RELATED [ChEBI:] synonym: "(2Z)-3-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoacrylate" RELATED [ChEBI:] synonym: "C3H4NO2" RELATED FORMULA [ChEBI:] synonym: "N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=YTLYLLTVENPWFT-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59893 [Term] id: CHEBI:59899 name: 3-nitropropanoate def: "The conjugate base of 3-nitropropanoic acid; major species at pH 7.3." [] synonym: "3-nitropropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropanoate(1-)" RELATED [ChEBI:] synonym: "3-nitropropionate anion" RELATED [ChEBI:] synonym: "3-nitropropionate" RELATED [ChEBI:] synonym: "3-nitropropanoate anion" RELATED [ChEBI:] synonym: "3-nitropropionate(1-)" RELATED [ChEBI:] synonym: "C3H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16348 is_a: CHEBI:35757 is_a: CHEBI:35716 [Term] id: CHEBI:58363 name: oxamate def: "A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid." [] synonym: "oxamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamoylformate" RELATED [ChEBI:] synonym: "oxamate" EXACT [UniProt:] synonym: "amino(oxo)acetate" RELATED [ChEBI:] synonym: "C2H2NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903880 "Beilstein Registry Number" xref: Gmelin:217631 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18058 is_a: CHEBI:35757 [Term] id: CHEBI:57640 name: 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate def: "The conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3." [] synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=CC(O)C1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHEBXDITPBTHSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16100 is_a: CHEBI:35757 [Term] id: CHEBI:57641 name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate def: "The conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3." [] synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:] synonym: "C6H3Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYNGUYSDYOCLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16106 is_a: CHEBI:35757 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38118 [Term] id: CHEBI:57664 name: 6-hydroxynicotinate(1-) def: "The conjugate base of 6-hydroxynicotinic acid; major species at pH 7.3." [] synonym: "6-hydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxynicotinate" RELATED [UniProt:] synonym: "6-hydroxynicotinate" RELATED [ChEBI:] synonym: "6-hydroxynicotinate anion" RELATED [ChEBI:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2457083 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16168 is_a: CHEBI:35757 is_a: CHEBI:38182 [Term] id: CHEBI:60087 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid." [] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionate" RELATED [ChEBI:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate" EXACT [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:48691 is_a: CHEBI:23469 [Term] id: CHEBI:60088 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48690 is_a: CHEBI:60087 relationship: is_enantiomer_of CHEBI:60089 [Term] id: CHEBI:60089 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-IONNQARKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60087 relationship: is_enantiomer_of CHEBI:60088 relationship: is_conjugate_base_of CHEBI:10472 [Term] id: CHEBI:60302 name: L-thyroxine(1-) def: "The anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine." [] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:] synonym: "levothyroxine anion" RELATED [ChEBI:] synonym: "L-thyroxine anion" RELATED [ChEBI:] synonym: "levothyroxine(1-)" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10I4NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17634708 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18332 is_a: CHEBI:33558 [Term] id: CHEBI:60308 name: 3,3',5-triiodo-L-thyroninate def: "The anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine." [] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "liothyronine(1-)" RELATED [ChEBI:] synonym: "3,3',5-triiodo-L-thyronine anion" RELATED [ChEBI:] synonym: "3,3',5-triiodo-L-thyronine(1-)" RELATED [ChEBI:] synonym: "liothyronine anion" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:] synonym: "C15H11I3NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18258 is_a: CHEBI:63477 [Term] id: CHEBI:58910 name: thyroxine sulfate(1-) def: "Conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated." [] synonym: "2-azaniumyl-3-{4-[3,5-diiodo-4-(sulfonatooxy)phenoxy]-3,5-diiodophenyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10I4NO7S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXIJUZWSSQICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:53508 is_a: CHEBI:58958 is_a: CHEBI:60308 [Term] id: CHEBI:57681 name: cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide def: "The conjugate base of cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide." [] synonym: "(2E)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16211 is_a: CHEBI:35757 [Term] id: CHEBI:57709 name: 2-amino-3-oxo-4-(phosphonatooxy)butanoate def: "Trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "2-amino-3-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoate" RELATED [UniProt:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(C([O-])=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16273 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57740 name: L-5-carboxylatomethylhydantoin(1-) def: "The conjugate base of L-5-carboxymethylhydantoin; major species at pH 7.3." [] synonym: "L-5-carboxylatomethylhydantoin" RELATED [ChEBI:] synonym: "L-5-carboxylatomethylhydantoin anion" RELATED [ChEBI:] synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQLZADYSWBCOX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16342 is_a: CHEBI:35757 [Term] id: CHEBI:60489 name: magnesium 13(1)-hydroxyprotoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "C35H33MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15434 [Term] id: CHEBI:60490 name: magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "C35H31MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15433 [Term] id: CHEBI:60491 name: magnesium protoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "Mg-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "C35H33MgN4O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15432 [Term] id: CHEBI:57855 name: protochlorophyllide(2-) def: "Dianion of protochlorophyllide; major species at pH 7.3." [] synonym: "{3-[9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "protochlorophyllide dianion" RELATED [ChEBI:] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)C(C)=C\\5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=SSIKFLKOTZKJAG-UAVVDGTISA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:16673 [Term] id: CHEBI:57861 name: dethiobiotin(1-) def: "Conjugate base of dethiobiotin; major species at pH 7.3." [] synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dethiobiotin anion" RELATED [ChEBI:] synonym: "C10H17N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1NC(=O)NC1CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16691 is_a: CHEBI:35757 [Term] id: CHEBI:57883 name: 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) def: "A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3." [] synonym: "4-carboxylatomethyl-3-methylbut-2-en-1,4-olide" RELATED [ChEBI:] synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:] synonym: "4-carboxylatomethyl-3-methylbut-2-en-1,4-olide anion" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)OC1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEVIPDDAUJTCF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16754 is_a: CHEBI:35757 [Term] id: CHEBI:57888 name: 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-) def: "The conjugate base of 4-carboxymethyl-4-methylbut-2-en-1,4-olide; major species at pH 7.3." [] synonym: "2-(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:] synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide anion" RELATED [ChEBI:] synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "CC1(CC([O-])=O)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKLRROSHXQNFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16766 is_a: CHEBI:35757 [Term] id: CHEBI:57891 name: trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-) def: "The conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3." [] synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide" RELATED [ChEBI:] synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide anion" RELATED [ChEBI:] synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16773 is_a: CHEBI:35757 [Term] id: CHEBI:57892 name: 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) def: "Dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3." [] synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate dianion" RELATED [ChEBI:] synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXXXIVRXVXKXPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16775 is_a: CHEBI:35757 [Term] id: CHEBI:57903 name: [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-) def: "Trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "1-(5-phosphoribosyl)imidazole-4-acetate" RELATED [UniProt:] synonym: "[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate trianion" RELATED [ChEBI:] synonym: "4-(carboxylatomethyl)-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(5-phosphonatoribofuranosyl)imidazol-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16805 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57969 name: imidazol-4-ylacetate def: "Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3." [] synonym: "imidazol-4-ylacetate anion" RELATED [ChEBI:] synonym: "imidazole-4-acetate" RELATED [UniProt:] synonym: "imidazol-4-ylacetate(1-)" RELATED [ChEBI:] synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464441 "Gmelin Registry Number" xref: Beilstein:4801777 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16974 is_a: CHEBI:35757 [Term] id: CHEBI:60566 name: fenoprofen(1-) def: "The conjugate base of fenoprofen." [] synonym: "2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "(+-)-m-phenoxyhydratropate" RELATED [ChEBI:] synonym: "alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:] synonym: "2-(3-phenoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "C15H13O3" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:5004 [Term] id: CHEBI:58024 name: deoxylimonoate def: "The conjugate base of deoxylimonoic acid; major species at pH 7.3." [] synonym: "deoxylimonoate(1-)" RELATED [ChEBI:] synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxylimonoate anion" RELATED [ChEBI:] synonym: "C26H31O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLNLACOJSWLNHE-DYNITIQCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17133 is_a: CHEBI:35757 [Term] id: CHEBI:58033 name: 2-phosphonatoglycolate(3-) def: "Trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "(phosphonatooxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphonatoglycolate" RELATED [ChEBI:] synonym: "2-phosphonatoglycolate trianion" RELATED [ChEBI:] synonym: "2-(phosphonatooxy)acetate" RELATED [ChEBI:] synonym: "C2H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3667187 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17150 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58038 name: Photinus luciferin(1-) def: "The conjugate base of Photinus luciferin; major species at pH 7.3." [] synonym: "Photinus luciferin carboxylate" RELATED [ChEBI:] synonym: "Photinus luciferin anion" RELATED [ChEBI:] synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7N2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17165 is_a: CHEBI:35757 [Term] id: CHEBI:58062 name: rosmarinate def: "The conjugate base of rosmarinic acid; major species at pH 7.3." [] synonym: "rosmarinate(1-)" RELATED [ChEBI:] synonym: "rosmarinate anion" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15O8" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17226 is_a: CHEBI:35757 [Term] id: CHEBI:58109 name: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate def: "The conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3." [] synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate anion" RELATED [ChEBI:] synonym: "(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate anion" RELATED [ChEBI:] synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:] synonym: "C6H4ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGZZDRVKIXVYEI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17337 is_a: CHEBI:35757 [Term] id: CHEBI:58205 name: 3-nitroacrylate def: "A monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-nitroacrylate(1-)" RELATED [ChEBI:] synonym: "(2E)-3-nitroacrylate" RELATED [ChEBI:] synonym: "(2E)-3-nitroprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitroacrylate anion" RELATED [ChEBI:] synonym: "C3H2NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNRADMGBBUWJK-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17610 is_a: CHEBI:35757 [Term] id: CHEBI:38181 name: pyridinemonocarboxylate synonym: "pyridinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:32544 name: nicotinate alt_id: CHEBI:22851 alt_id: CHEBI:25530 alt_id: CHEBI:14650 def: "A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-pyridinecarboxylate" RELATED [ChEBI:] synonym: "C6H4NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:NIACINE "MetaCyc" xref: Reaxys:3539722 "Reaxys Registry Number" xref: Gmelin:327384 "Gmelin Registry Number" xref: CiteXplore:21742010 "PubMed citation" xref: Beilstein:3539722 "Beilstein Registry Number" xref: CiteXplore:21953179 "PubMed citation" is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:15940 [Term] id: CHEBI:18123 name: N-methylnicotinate alt_id: CHEBI:19067 alt_id: CHEBI:12522 alt_id: CHEBI:7320 def: "An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group." [] synonym: "N-methyl-nicotinate" RELATED [MetaCyc:] synonym: "N'-Methylnicotinate" RELATED [HMDB:] synonym: "Caffearine" RELATED [HMDB:] synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trigonellin" RELATED [HMDB:] synonym: "Coffearin" RELATED [HMDB:] synonym: "Betain nicotinate" RELATED [HMDB:] synonym: "3-Carboxy-1-methylpyridinium hydroxide inner salt" RELATED [HMDB:] synonym: "Nicotinic acid N-methylbetaine" RELATED [HMDB:] synonym: "1-Methyl-3-pyridiniumcarboxylate" RELATED [HMDB:] synonym: "1-methylnicotinate" RELATED [ChEBI:] synonym: "Gynesine" RELATED [KEGG COMPOUND:] synonym: "Caffearin" RELATED [KEGG COMPOUND:] synonym: "Betaine nicotinate" RELATED [KEGG COMPOUND:] synonym: "Trigonelline" RELATED [KEGG COMPOUND:] synonym: "Trigenelline" RELATED [KEGG COMPOUND:] synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:] synonym: "1-Methylpyridinio-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:METHYLNICOTINATE "MetaCyc" xref: ChEMBL:361381 "ChEMBL COMPOUND" xref: HMDB:HMDB00875 "HMDB" xref: CiteXplore:22242555 "PubMed citation" xref: Reaxys:3905114 "Reaxys Registry Number" xref: CiteXplore:22559314 "PubMed citation" xref: CiteXplore:22312719 "PubMed citation" xref: CiteXplore:22393699 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: ChemIDplus:535-83-1 "CAS Registry Number" xref: ChemIDplus:3905114 "Beilstein Registry Number" xref: KEGG COMPOUND:535-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C01004 "KEGG COMPOUND" is_a: CHEBI:35285 relationship: has_functional_parent CHEBI:32544 relationship: is_conjugate_base_of CHEBI:50521 relationship: has_role CHEBI:26619 [Term] id: CHEBI:25533 name: N-glycosylnicotinate is_a: CHEBI:36979 relationship: has_functional_parent CHEBI:32544 [Term] id: CHEBI:15917 name: N-(D-glucopyranosyl)nicotinate alt_id: CHEBI:12598 alt_id: CHEBI:21720 def: "A N-glycosylnicotinate that has formula C12H15NO7." [] synonym: "1-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-glucosylnicotinate" RELATED [UniProt:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4157144 "Beilstein Registry Number" is_a: CHEBI:25533 relationship: is_conjugate_base_of CHEBI:7285 [Term] id: CHEBI:49125 name: N-(beta-D-glucosyl)nicotinate def: "A N-(D-glucopyranosyl)nicotinate that has formula C12H15NO7." [] synonym: "1-beta-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7390118 "Beilstein Registry Number" is_a: CHEBI:15917 relationship: is_conjugate_base_of CHEBI:49124 [Term] id: CHEBI:7285 name: N-(D-glucopyranosyl)nicotinic acid def: "A N-glycosylnicotinate that has formula C12H16NO7." [] synonym: "3-carboxy-1-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25533 relationship: is_conjugate_acid_of CHEBI:15917 [Term] id: CHEBI:49124 name: N-(beta-D-glucosyl)nicotinic acid def: "A N-(D-glucopyranosyl)nicotinic acid that has formula C12H16NO7." [] synonym: "3-carboxy-1-beta-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glucosylnicotinate" RELATED [KEGG COMPOUND:] synonym: "C12H16NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:6742482 "Beilstein Registry Number" xref: KEGG COMPOUND:C03003 "KEGG COMPOUND" is_a: CHEBI:7285 relationship: is_conjugate_acid_of CHEBI:49125 [Term] id: CHEBI:30960 name: 5-pyridoxate alt_id: CHEBI:20044 alt_id: CHEBI:20045 alt_id: CHEBI:11815 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZTVPVXKYQRJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32544 is_a: CHEBI:38182 relationship: is_conjugate_base_of CHEBI:16409 is_a: CHEBI:38196 is_a: CHEBI:25340 [Term] id: CHEBI:38184 name: picolinate is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:28747 [Term] id: CHEBI:38186 name: isonicotinate is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:6032 [Term] id: CHEBI:28038 name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate alt_id: CHEBI:1192 alt_id: CHEBI:19679 relationship: has_functional_parent CHEBI:38186 is_a: CHEBI:38187 is_a: CHEBI:38182 is_a: CHEBI:25340 [Term] id: CHEBI:30959 name: 4-pyridoxate alt_id: CHEBI:12043 alt_id: CHEBI:20473 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI:] synonym: "C8H8NO4" RELATED FORMULA [Beilstein:] synonym: "Cc1ncc(CO)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:38186 is_a: CHEBI:38182 is_a: CHEBI:38196 is_a: CHEBI:25340 relationship: is_conjugate_base_of CHEBI:17405 [Term] id: CHEBI:16987 name: 1-piperideine-6-carboxylate alt_id: CHEBI:11409 alt_id: CHEBI:19295 def: "A pyridinemonocarboxylate that has formula C6H8NO2." [] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-1-Piperideine-6-carboxylate" RELATED [ChemIDplus:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:49015 [Term] id: CHEBI:58769 name: (S)-1-piperideine-6-carboxylate alt_id: CHEBI:61447 def: "An optically active form of 1-piperideine-6-carboxylate having (S)-configuration." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-1-piperideine-6-carboxylate" RELATED [UniProt:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylate" RELATED [SUBMITTER:] synonym: "Delta(1)-piperideine-6-L-carboxylate" RELATED [SUBMITTER:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00450 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:49014 is_a: CHEBI:16987 [Term] id: CHEBI:32184 name: tazarotene def: "A thiochromene that has formula C21H21NO2S." [] synonym: "Tazorac" RELATED BRAND_NAME [DrugBank:] synonym: "Zorac" RELATED BRAND_NAME [DrugBank:] synonym: "tazarotene" RELATED INN [ChEBI:] synonym: "tazaroteno" RELATED INN [ChEBI:] synonym: "Avage" RELATED BRAND_NAME [ChemIDplus:] synonym: "ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tazarotene" RELATED INN [ChemIDplus:] synonym: "tazarotenum" RELATED INN [ChEBI:] synonym: "C21H21NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12531 "KEGG COMPOUND" xref: KEGG DRUG:D01132 "KEGG DRUG" xref: ChEMBL:595572 "ChEMBL COMPOUND" xref: DrugBank:DB00799 "DrugBank" xref: Patent:EP284288 "Patent" xref: Patent:US5089509 "Patent" xref: Beilstein:8159145 "Beilstein Registry Number" xref: ChemIDplus:118292-40-3 "CAS Registry Number" xref: Wikipedia:Tazarotene "Wikipedia" relationship: has_role CHEBI:50176 relationship: has_role CHEBI:50266 is_a: CHEBI:26537 is_a: CHEBI:50747 is_a: CHEBI:38181 [Term] id: CHEBI:57528 name: 5-hydroxy-6-methylpyridine-3-carboxylate def: "Conjugate base of 5-hydroxy-6-methylpyridine-3-carboxylic acid." [] synonym: "5-hydroxy-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methylnicotinate" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYEFWJFPBFRRKU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15821 is_a: CHEBI:38181 [Term] id: CHEBI:58238 name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate def: "A pyridinemonocarboxylate anion that is the conjugate base of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3." [] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate anion" RELATED [ChEBI:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate(1-)" RELATED [ChEBI:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccn(C)c(=O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHGOZKWYMCMKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17693 is_a: CHEBI:38181 [Term] id: CHEBI:58248 name: 2,3-bisphosphonato-D-glycerate(5-) def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3." [] synonym: "2,3-bisphosphonato-D-glycerate pentaanion" RELATED [ChEBI:] synonym: "(2R)-2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bisphosphonato-D-glycerate" RELATED [ChEBI:] synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UWTATZPHSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17720 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58308 name: 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) def: "A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3." [] synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-oxido-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one dianion" RELATED [ChEBI:] synonym: "C10H6ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Nc1cnn(C(=O)C(\\[O-])=C\\C=C\\C([O-])=O)c(=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGRVLKXOCEHND-HTNNJDHISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17881 is_a: CHEBI:35757 [Term] id: CHEBI:58322 name: 3-mercapto-2-mercaptomethylpropanoate(1-) def: "A monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3." [] synonym: "3-mercapto-2-mercaptomethylpropanoate" RELATED [ChEBI:] synonym: "3-mercapto-2-mercaptomethylpropanoate anion" RELATED [ChEBI:] synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(CS)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4798613 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17919 is_a: CHEBI:35757 [Term] id: CHEBI:60838 name: streptothricin F acid (pH 7.3) def: "A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." [] synonym: "(2E,4S,5S)-5-[(1R)-2-ammonio-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-3-{[(3S)-3,6-diammoniohexanoyl]amino}-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "streptothricin F acid" RELATED [UniProt:] synonym: "C19H39N8O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-Q" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:58001 is_a: CHEBI:35757 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:60823 [Term] id: CHEBI:60839 name: streptothricin D acid (pH 7.3) def: "A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." [] synonym: "streptothricin D acid" RELATED [UniProt:] synonym: "(2E,4S,5S)-2-{[(2R,3R,4S,5R,6R)-3-{[(3S)-3-ammonio-6-{[(3S)-3-ammonio-6-{[(3S)-3,6-diammoniohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}-5-[(1R)-2-ammonio-1-hydroxyethyl]imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H65N12O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLWGZGTWTREZQM-UFFKCXTPSA-S" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:58001 is_a: CHEBI:35757 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:60830 [Term] id: CHEBI:58372 name: 5-oxo-2,5-dihydro-2-furylacetate def: "A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:] synonym: "5-oxo-2,5-dihydro-2-furylacetate(1-)" RELATED [ChEBI:] synonym: "4-carboxylatomethyl-4-hydroxyisocrotonolactone" RELATED [ChEBI:] synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18080 is_a: CHEBI:35757 [Term] id: CHEBI:58381 name: 3-ADP-2-phosphoglycerate(5-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3." [] synonym: "5'-O-[({[2-carboxylato-2-(phosphonatooxy)ethoxy]phosphinato}oxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ADP-2-phosphoglycerate pentaanion" RELATED [ChEBI:] synonym: "3-ADP-2-phosphoglycerate" RELATED [ChEBI:] synonym: "C13H15N5O16P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEVPPRBJBZTAF-MDSCUQPFSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18117 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:60955 name: 9(S)-HPODE(1-) def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE." [] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPOD(1-)" RELATED [ChEBI:] synonym: "(10E,12Z)-(9S)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [ChEBI:] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [UniProt:] synonym: "(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate" RELATED [ChEBI:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-UINYOVNOSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:34498 relationship: is_enantiomer_of CHEBI:63323 [Term] id: CHEBI:60874 name: phenylacetylglycine(1-) def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3." [] synonym: "phenylacetylglycine anion" RELATED [ChEBI:] synonym: "[(phenylacetyl)amino]acetic acid anion" RELATED [ChEBI:] synonym: "phenylacetylglycine" RELATED [UniProt:] synonym: "[(phenylacetyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylacetylglycinate" RELATED [ChEBI:] synonym: "C10H10NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-11715 "MetaCyc" xref: SUBMITTER:457678 "PubMed citation" is_a: CHEBI:24373 relationship: is_conjugate_base_of CHEBI:27480 is_a: CHEBI:35757 [Term] id: CHEBI:61036 name: 7-carboxylato-7-deazaguanine def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3." [] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-deaza-7-carboxylatoguanine" RELATED [ChEBI:] synonym: "7-carboxy-7-deazaguanine" RELATED [UniProt:] synonym: "C7H5N4O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIUIRSLBMMTDSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19354300 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61125 [Term] id: CHEBI:61032 name: 5,6,7,8-tetrahydropterin-6-carboxylate def: "The monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3." [] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin(1-)" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydropterin-6-carboxylate anion" RELATED [ChEBI:] synonym: "2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydropterin-6-carboxylate(1-)" RELATED [ChEBI:] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin anion" RELATED [ChEBI:] synonym: "6-carboxy-5,6,7,8-tetrahydropterin" RELATED [UniProt:] synonym: "C7H8N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSIYONWVWDSRRO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1699 "MetaCyc" xref: Reaxys:8339710 "Reaxys Registry Number" xref: SUBMITTER:19231875 "PubMed citation" is_a: CHEBI:35757 [Term] id: CHEBI:61131 name: N-hydroxy-L-isoleucinate def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine." [] synonym: "N-hydroxy-L-isoleucine anion" RELATED [ChEBI:] synonym: "N-hydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-isoleucine(1-)" RELATED [ChEBI:] synonym: "(2S,3S)-2-(hydroxyamino)-3-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEGAKLYOVHUQIJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61129 is_a: CHEBI:24709 is_a: CHEBI:59258 [Term] id: CHEBI:61133 name: N,N-dihydroxy-L-isoleucinate def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine." [] synonym: "(2S,3S)-2-(dihydroxyamino)-3-methylpentanoate" RELATED [IUPAC:] synonym: "N,N-dihydroxy-L-isoleucine(1-)" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-isoleucine anion" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCCQCCCXSLYFHJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59699 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61132 [Term] id: CHEBI:61140 name: N-hydroxy-L-valinate def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine." [] synonym: "N-hydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-valine(1-)" RELATED [ChEBI:] synonym: "N-hydroxy-L-valine anion" RELATED [ChEBI:] synonym: "(2S)-2-(hydroxyamino)-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXEKBQAJOBYINU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59258 is_a: CHEBI:24709 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61138 [Term] id: CHEBI:61142 name: N,N-dihydroxy-L-valinate def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine." [] synonym: "(2S)-2-(dihydroxyamino)-3-methylbutanoate" RELATED [IUPAC:] synonym: "N,N-dihydroxy-L-valine(1-)" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-valine anion" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWRMUTKBDQWLAX-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59699 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61141 [Term] id: CHEBI:61301 name: germacra-1(10),4,11(13)-trien-12-oate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid." [] synonym: "germacrene acid anion" RELATED [ChEBI:] synonym: "germacra-1(10),4,11(13)-trien-12-oate" EXACT [UniProt:] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21O2" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBJVPIJUFFVDBS-JBMXZMKISA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9413 "MetaCyc" xref: SUBMITTER:12011356 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61305 [Term] id: CHEBI:17318 name: N-(3,4-dichlorophenyl)malonamate alt_id: CHEBI:12429 alt_id: CHEBI:7086 def: "A monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group." [] synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3,4-Dichlorophenyl)-malonamate" RELATED [KEGG COMPOUND:] synonym: "C9H6Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEFJREKVJYACNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49102 relationship: is_conjugate_base_of CHEBI:49101 is_a: CHEBI:35757 [Term] id: CHEBI:61287 name: (S)-2-O-sulfonatolactate(2-) def: "An organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid." [] synonym: "(S)-2-O-sulfonatolactate dianion" RELATED [ChEBI:] synonym: "(S)-2-(sulfonatooxy)propanoate" RELATED [ChEBI:] synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-O-sulfonatolactate" RELATED [ChEBI:] synonym: "(2S)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-542 "MetaCyc" xref: KEGG COMPOUND:C02914 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17943 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:62069 name: phaseic acid anion def: "A monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3." [] synonym: "phaseate anion" RELATED [ChEBI:] synonym: "phaseate" RELATED [SUBMITTER:] synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "phaseate(1-)" RELATED [ChEBI:] synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZGYIFFQBZWOLJ-UUZREKTLSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28205 [Term] id: CHEBI:62070 name: nalidixic acid anion def: "A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3." [] synonym: "nalidixate" RELATED [ChEBI:] synonym: "nalidixate anion" RELATED [ChEBI:] synonym: "nalidixate(1-)" RELATED [ChEBI:] synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "nalidixylate" RELATED [SUBMITTER:] synonym: "C12H11N2O3" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:375215 "PubMed citation" xref: CiteXplore:6283318 "PubMed citation" xref: Reaxys:3556893 "Reaxys Registry Number" xref: CiteXplore:10793679 "PubMed citation" xref: CiteXplore:785214 "PubMed citation" xref: CiteXplore:766016 "PubMed citation" xref: CiteXplore:8893520 "PubMed citation" xref: CiteXplore:16107187 "PubMed citation" xref: CiteXplore:673862 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:100147 [Term] id: CHEBI:62071 name: 2-cis-abscisate alt_id: CHEBI:49196 def: "A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3." [] synonym: "2-cis-abscisate anion" RELATED [ChEBI:] synonym: "abscisate" RELATED [ChEBI:] synonym: "abscisate(1-)" RELATED [ChEBI:] synonym: "abscisate anion" RELATED [ChEBI:] synonym: "2-cis-abscisic acid anion" RELATED [ChEBI:] synonym: "abscisic acid anion" RELATED [ChEBI:] synonym: "2-cis-abscisate(1-)" RELATED [ChEBI:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-LXGGSRJLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:22152 is_a: CHEBI:35757 is_a: CHEBI:62432 [Term] id: CHEBI:37569 name: (+)-abscisate def: "An abscisic acid anion derived from (+)-abscisic acid." [] synonym: "(+)-S-ABA(1-)" RELATED [ChEBI:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate" RELATED [JCBN:] synonym: "(+)-Abscisate" EXACT [KEGG COMPOUND:] synonym: "(+)-(S)-ABA(1-)" RELATED [ChEBI:] synonym: "(+)-abscisate" EXACT [UniProt:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-YKALOCIXSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:2365 is_a: CHEBI:62071 is_a: CHEBI:36758 [Term] id: CHEBI:62072 name: naptalamate def: "A monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3." [] synonym: "naptalamate anion" RELATED [ChEBI:] synonym: "naptalamate(1-)" RELATED [ChEBI:] synonym: "naptalam(1-)" RELATED [SUBMITTER:] synonym: "N-1-napthylphthalamate" RELATED [SUBMITTER:] synonym: "2-(1-naphthylcarbamoyl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHEWSKYLZVJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:60833 [Term] id: CHEBI:62074 name: 3-chloroacrylate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid." [] synonym: "3-chloroacrylic acid anion" RELATED [SUBMITTER:] synonym: "3-chloroprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2ClO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CCl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHMUCYJKZUZMNJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:19982 [Term] id: CHEBI:62211 name: 3-butynoate def: "A monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3." [] synonym: "but-3-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-butynoate" EXACT [UniProt:] synonym: "C4H3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKAHGSQLSTUDAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06144 "KEGG COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:1461 [Term] id: CHEBI:62222 name: 4-methyl-3-oxopentanoate def: "The monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3." [] synonym: "3-oxo-4-methylpentanoate" RELATED [UniProt:] synonym: "4-methyl-3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-oxo-4-methylcaproate" RELATED [SUBMITTER:] synonym: "beta-ketoisocaproate" RELATED [SUBMITTER:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXLSKTZECNUVIS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-7030 "MetaCyc" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:29024 [Term] id: CHEBI:62238 name: L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3." [] synonym: "L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate" EXACT [UniProt:] synonym: "rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoate" RELATED [SUBMITTER:] synonym: "L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H47O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18-,19?,20?,23-,24+,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPMPLIBYTIWXPG-MSJADDGSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62255 [Term] id: CHEBI:62248 name: phenazine-1-carboxylate def: "A monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3." [] synonym: "phenazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenazine-1-carboxylate" EXACT [UniProt:] synonym: "phenazine-1-carboxylate(1-)" RELATED [ChEBI:] synonym: "PCA" RELATED [SUBMITTER:] synonym: "C13H7N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGCSKOVQDXEQHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9522 "MetaCyc" relationship: is_conjugate_base_of CHEBI:62412 is_a: CHEBI:35757 [Term] id: CHEBI:62432 name: abscisates def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids." [] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([O-])=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7?" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-FEGZXCSJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62431 [Term] id: CHEBI:62429 name: 2-trans-abscisate def: "Any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid." [] synonym: "2-trans-abscisic acid anion" RELATED [ChEBI:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-WEYXYWBQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:62432 relationship: is_conjugate_base_of CHEBI:62426 [Term] id: CHEBI:62421 name: (S)-2-trans-abscisate def: "A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid." [] synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-trans-abscisic acid(1-)" RELATED [ChEBI:] synonym: "2-trans-(+)-ABA(1-)" RELATED [ChEBI:] synonym: "(S)-2-trans-abscisate" EXACT [ChEBI:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12114582 "PubMed citation" relationship: is_conjugate_base_of CHEBI:18743 is_a: CHEBI:62429 relationship: is_enantiomer_of CHEBI:62433 [Term] id: CHEBI:62433 name: (R)-2-trans-abscisate def: "A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid." [] synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-XQFZKXHBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:62429 relationship: is_conjugate_base_of CHEBI:18657 relationship: is_enantiomer_of CHEBI:62421 [Term] id: CHEBI:62423 name: (2-hydroxyphenyl)acetate def: "The monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3." [] synonym: "2-hydroxyphenylacetate" RELATED [ChEBI:] synonym: "o-hydroxyphenylacetate" RELATED [MetaCyc:] synonym: "(2-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxybenzeneacetic acid (1-)" RELATED [SUBMITTER:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665522 "Reaxys Registry Number" xref: CiteXplore:5475034 "PubMed citation" xref: CiteXplore:12750 "PubMed citation" xref: SUBMITTER:CPD-11495 "MetaCyc" xref: CiteXplore:5125336 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28478 is_a: CHEBI:35757 [Term] id: CHEBI:62448 name: indole-3-carboxylate def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid." [] synonym: "1H-indole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13135 "MetaCyc" xref: CiteXplore:12506977 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:24809 [Term] id: CHEBI:62531 name: (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3." [] synonym: "(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" EXACT [UniProt:] synonym: "(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9Cl2O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLMLSUSAKZVFOA-UJURSFKZSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13114 "MetaCyc" xref: CiteXplore:11869832 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62528 [Term] id: CHEBI:62522 name: 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3." [] synonym: "RHAMNOLIPID R-1" RELATED [SUBMITTER:] synonym: "2-O-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate (1-)" RELATED [SUBMITTER:] synonym: "L-rhamnosyl-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate(1-)" RELATED [ChEBI:] synonym: "3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H57O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/p-1/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCBUKWWQSZQDDI-SESCQDRSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62570 [Term] id: CHEBI:520819 name: flufenamate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid." [] synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-(trifluoromethyl)phenylamino)benzoate" RELATED [ChEBI:] synonym: "C14H9F3NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7093245 "PubMed citation" xref: CiteXplore:4012673 "PubMed citation" xref: Reaxys:5981335 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:4640 relationship: has_role CHEBI:35493 relationship: has_functional_parent CHEBI:30754 relationship: has_functional_parent CHEBI:36810 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:42638 is_a: CHEBI:63473 [Term] id: CHEBI:62641 name: perillate def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3." [] synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "perillyl carboxylate" RELATED [SUBMITTER:] synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylate" RELATED [SUBMITTER:] synonym: "4-isopropenylcyclohex-1-enecarboxylate" RELATED [SUBMITTER:] synonym: "C10H13O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(=CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12443 "MetaCyc" relationship: is_conjugate_base_of CHEBI:36999 is_a: CHEBI:35757 [Term] id: CHEBI:62802 name: cis-heme d hydroxychlorin gamma-spirolactone(1-) def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone." [] synonym: "{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H31FeN4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMYRFFHHXXPRDI-XCVPDAMTSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47459 [Term] id: CHEBI:62809 name: trans-heme d hydroxychlorin gamma-spirolactone(1-) def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone." [] synonym: "{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)" RELATED [ChEBI:] synonym: "C34H31FeN4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMYRFFHHXXPRDI-GFLYYBHISA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62808 [Term] id: CHEBI:62954 name: aminocyclopyrachlor(1-) def: "The monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group." [] synonym: "6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7ClN3O2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(nc(C([O-])=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWAIHLIXESXTJL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:62952 [Term] id: CHEBI:62932 name: mycophenolate def: "The conjugate base of mycophenolic acid, a 2-benzofuran compound, along with further substitution at the 4-, 5-, 6- and 7-positions." [] synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19O6" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:168396 is_a: CHEBI:35757 [Term] id: CHEBI:29749 name: ferulate alt_id: CHEBI:11848 alt_id: CHEBI:24029 alt_id: CHEBI:14259 def: "A phenylpropanoid that has formula C10H9O4." [] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "C10H9O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:26004 is_a: CHEBI:35757 is_a: CHEBI:33853 relationship: is_conjugate_base_of CHEBI:17620 [Term] id: CHEBI:63069 name: neurosporaxanthin(1-) def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3." [] synonym: "neurosporaxanthin" RELATED [UniProt:] synonym: "beta-apo-4'-carotenoate" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-apo-4'-carotenoic acid anion" RELATED [ChEBI:] synonym: "4'-apo-beta,psi-caroten-4'-oic acid anion" RELATED [ChEBI:] synonym: "neurosporaxanthin anion" RELATED [ChEBI:] synonym: "all-trans-neurosporaxanthin(1-)" RELATED [ChEBI:] synonym: "4'-apo-beta,psi-caroten-4'-oate" RELATED [ChEBI:] synonym: "4'-apo-beta-caroten-4'-oate" RELATED [ChEBI:] synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate" RELATED [ChEBI:] synonym: "4'-apo-beta-caroten-4'-oic acid anion" RELATED [ChEBI:] synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid anion" RELATED [ChEBI:] synonym: "C35H45O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJYMKZYSUMAKJ-ZGMBEONKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21749649 "PubMed citation" xref: CiteXplore:18627463 "PubMed citation" xref: MetaCyc:CPD-12930 "MetaCyc" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:7540 [Term] id: CHEBI:17536 name: allantoate alt_id: CHEBI:13760 alt_id: CHEBI:22352 def: "An urea that has formula C4H7N4O4." [] synonym: "bis(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(aminocarbonyl)amino]acetate" RELATED [ChEBI:] synonym: "diureidoacetate" RELATED [ChEBI:] synonym: "C4H7N4O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(NC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00499 "KEGG COMPOUND" is_a: CHEBI:47857 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30837 [Term] id: CHEBI:63217 name: 5(S),8(R)-DiHODE(1-) def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3." [] synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate" RELATED [UniProt:] synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXOCQUHJDKXHR-JFKQHRMJSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:20045744 "PubMed citation" xref: CiteXplore:21130068 "PubMed citation" xref: CiteXplore:19286665 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63216 [Term] id: CHEBI:63239 name: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate def: "The monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." [] synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:] synonym: "(10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/C(CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-CUHSZNQNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63238 [Term] id: CHEBI:60962 name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration." [] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:] synonym: "9(S)-HPOT(1-)" RELATED [ChEBI:] synonym: "(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoate" RELATED [ChEBI:] synonym: "9(S)-HpOTrE(1-)" RELATED [ChEBI:] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [KEGG COMPOUND:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-MEBVTJQTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" xref: KEGG COMPOUND:C16321 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:60961 is_a: CHEBI:63239 relationship: is_enantiomer_of CHEBI:63241 [Term] id: CHEBI:63241 name: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre." [] synonym: "9(R)-HPOT(1-)" RELATED [ChEBI:] synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:] synonym: "(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoate" RELATED [ChEBI:] synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT [UniProt:] synonym: "(9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9(R)-HpOTrE(1-)" RELATED [ChEBI:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-RWUWUJKWSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:20043865 "PubMed citation" xref: CiteXplore:18439634 "PubMed citation" xref: CiteXplore:18031288 "PubMed citation" is_a: CHEBI:63239 relationship: is_conjugate_base_of CHEBI:63237 relationship: is_enantiomer_of CHEBI:60962 [Term] id: CHEBI:63323 name: 9(R)-HPODE(1-) def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE." [] synonym: "(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [UniProt:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-WXUVIADPSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18031288 "PubMed citation" xref: SUBMITTER:18439634 "PubMed citation" xref: Reaxys:67597-24-4 "CAS Registry Number" xref: SUBMITTER:20043865 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63331 relationship: is_enantiomer_of CHEBI:60955 [Term] id: CHEBI:63469 name: 3-hydroxy-3-phenylpropionate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid." [] synonym: "3-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-phenylpropionic acid anion" RELATED [SUBMITTER:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12218 "MetaCyc" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:19929 [Term] id: CHEBI:63475 name: ectoinate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine." [] synonym: "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ectoine(1-)" RELATED [ChEBI:] synonym: "ectoine anion" RELATED [SUBMITTER:] synonym: "C6H9N2O2" RELATED FORMULA [ChEBI:] synonym: "CC1=N[C@@H](CCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:27592 [Term] id: CHEBI:63524 name: 5-hydroxyectoinate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine." [] synonym: "5-hydroxyectoine(1-)" RELATED [ChemIDplus:] synonym: "5-hydroxyectoine anion" RELATED [SUBMITTER:] synonym: "(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyectoine(1-)" RELATED [ChemIDplus:] synonym: "beta-hydroxyectoinate" RELATED [ChemIDplus:] synonym: "C6H9N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIIBBJKLKFTNQO-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:49432 [Term] id: CHEBI:58150 name: 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) def: "An organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3." [] synonym: "2-deoxy-3-O-(D-glucopyranosyluronate)-6-O-sulfonato-2-(sulfonatoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine trianion" RELATED [ChEBI:] synonym: "C12H18NO17S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPMVGCTWVCEFA-STDISIGGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17446 is_a: CHEBI:58958 is_a: CHEBI:61660 is_a: CHEBI:35757 [Term] id: CHEBI:63660 name: pravastatin(1-) def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin." [] synonym: "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H35O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63618 [Term] id: CHEBI:63659 name: 9beta-pimara-7,15-dien-19-oate def: "A monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3" [] synonym: "9beta-pimara-7,15-dien-19-oate" EXACT [UniProt:] synonym: "(9beta)-pimara-7,15-dien-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylate" RELATED [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-BDUQCRIQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21175892 "PubMed citation" relationship: is_conjugate_base_of CHEBI:63731 is_a: CHEBI:35757 [Term] id: CHEBI:63693 name: (2Z,4Z)-2-hydroxyhexa-2,4-dienoate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid." [] synonym: "(Z,Z)-2-hydroxyhexa-2,4-dienoate" RELATED [ChEBI:] synonym: "(2Z,4Z)-2-hydroxyhexa-2,4-dienoate" EXACT [UniProt:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=VPGPQVKJUYKKNN-LDIADDGTSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16151114 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:63735 [Term] id: CHEBI:63474 name: arsonoacetic acid anion def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid." [] synonym: "arsonoacetic acid anion" EXACT [ChEBI:] synonym: "arsonoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4AsO5" RELATED FORMULA [ChEBI:] synonym: "O[As](O)(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYRQHPXBLWQRE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7711909 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28506 [Term] id: CHEBI:63476 name: 4-carboxylato-4'-sulfonatoazobenzene def: "A benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3." [] synonym: "4-(4-sulfophenylazo)benzoate" RELATED [ChEBI:] synonym: "4-[(4-sulfonatophenyl)azo]benzoate" RELATED [ChEBI:] synonym: "4-[(E)-(4-sulfonatophenyl)diazenyl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8N2O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=IDPOSZGKQSRDFE-CCEZHUSRSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:53348 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28585 is_a: CHEBI:22682 [Term] id: CHEBI:63894 name: pivalate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid." [] synonym: "2,2-dimethylpropionate" RELATED [ChEBI:] synonym: "trimethylacetate" RELATED [ChEBI:] synonym: "2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha-dimethylpropanoate" RELATED [ChEBI:] synonym: "alpha,alpha-dimethylpropionate" RELATED [ChEBI:] synonym: "neopentanoate" RELATED [ChEBI:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUGYQRQAERSCNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3601483 "Reaxys Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:45133 [Term] id: CHEBI:63883 name: ethylammonium pivalate def: "An organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine." [] synonym: "ethanaminium 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylammonium 2,2-dimethylpropionate" RELATED [ChEBI:] synonym: "pivalic acid ethylamine salt" RELATED [ChEBI:] synonym: "ethanaminium pivalate" RELATED [ChEBI:] synonym: "ethylammonium 2,2-dimethylpropanoate" RELATED [ChEBI:] synonym: "C7H17NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+].CC(C)(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2.C2H7N/c1-5(2,3)4(6)7;1-2-3/h1-3H3,(H,6,7);2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASQCCFGXXGXGOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:566789 relationship: has_part CHEBI:63894 [Term] id: CHEBI:64254 name: 1,4-dihydroxy-6-naphthoate def: "A monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group." [] synonym: "1,4-dihydroxy-6-naphthoate(1-)" RELATED [ChEBI:] synonym: "5,8-dihydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8-dihydroxy-2-naphthoate(1-)" RELATED [ChEBI:] synonym: "1,4-dihydroxy-6-naphthoate" EXACT [UniProt:] synonym: "C11H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c2cc(ccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVZYIHBMRFYBRI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-11420 "MetaCyc" xref: SUBMITTER:C17018 "KEGG COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:64284 [Term] id: CHEBI:11892 name: N-carbamoyl-beta-alaninate def: "A monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group." [] synonym: "3-(carbamoylamino)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(aminocarbonyl)amino]propanoate" RELATED [ChEBI:] synonym: "ureidopropionate" RELATED [ChEBI:] synonym: "3-ureidopropionate" RELATED [ChEBI:] synonym: "3-ureidopropanoate" RELATED [ChEBI:] synonym: "ureidopropanoate" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:675229 "Gmelin Registry Number" xref: Reaxys:3663255 "Reaxys Registry Number" xref: Beilstein:3663255 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18261 is_a: CHEBI:35757 [Term] id: CHEBI:64782 name: (+)-artemisinate def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3." [] synonym: "(+)-artemisinate" EXACT [UniProt:] synonym: "artemisinate" RELATED [SUBMITTER:] synonym: "2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLQMEXSCSAIXGB-SAXRGWBVSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16458889 "PubMed citation" relationship: is_conjugate_base_of CHEBI:63749 is_a: CHEBI:35757 [Term] id: CHEBI:35753 name: tricarboxylic acid anion def: "Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group." [] synonym: "tricarboxylic acid anions" RELATED [ChEBI:] synonym: "tricarboxylic acid anion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:27092 name: tricarboxylic acid trianion synonym: "tricarboxylic acid trianions" RELATED [ChEBI:] synonym: "tricarboxylate" RELATED [ChEBI:] synonym: "tricarboxylates" RELATED [ChEBI:] is_a: CHEBI:35753 is_a: CHEBI:38717 [Term] id: CHEBI:22210 name: aconitate(3-) def: "A tricarboxylic acid trianion that has formula C6H3O6." [] synonym: "prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:364851 "Gmelin Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:22211 [Term] id: CHEBI:16383 name: cis-aconitate(3-) alt_id: CHEBI:23306 alt_id: CHEBI:12798 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:329168 "Gmelin Registry Number" xref: ChEBI:C00417 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32805 is_a: CHEBI:22210 [Term] id: CHEBI:15708 name: trans-aconitate(3-) alt_id: CHEBI:12878 alt_id: CHEBI:27069 alt_id: CHEBI:46108 alt_id: CHEBI:12869 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ACONITATE ION" RELATED [PDBeChem:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:329167 "Gmelin Registry Number" xref: Beilstein:3907462 "Beilstein Registry Number" xref: ChEBI:C02341 "KEGG COMPOUND" xref: PDBeChem:TRA "PDBeChem" is_a: CHEBI:22210 relationship: is_conjugate_base_of CHEBI:32806 [Term] id: CHEBI:16947 name: citrate(3-) alt_id: CHEBI:13999 alt_id: CHEBI:23321 alt_id: CHEBI:42563 def: "A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid." [] synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus:] synonym: "cit" RELATED [IUPAC:] synonym: "cit(3-)" RELATED [ChEBI:] synonym: "citrate" RELATED [UniProt:] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "2-hydroxytricarballylate" RELATED [ChEBI:] synonym: "CITRATE ANION" RELATED [PDBeChem:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-44-3 "CAS Registry Number" xref: Beilstein:1884707 "Beilstein Registry Number" xref: Gmelin:4239 "Gmelin Registry Number" xref: Reaxys:1884707 "Reaxys Registry Number" xref: ChEBI:C00158 "KEGG COMPOUND" xref: PDBeChem:FLC "PDBeChem" relationship: is_conjugate_base_of CHEBI:35808 is_a: CHEBI:27092 [Term] id: CHEBI:15598 name: 2-methylcitrate(3-) alt_id: CHEBI:19695 alt_id: CHEBI:19630 alt_id: CHEBI:11618 alt_id: CHEBI:11592 def: "A tricarboxylic acid trianion that has formula C7H7O7." [] synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Methylcitrate" RELATED [KEGG COMPOUND:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C02225 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16947 is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30835 [Term] id: CHEBI:10860 name: (2R,3S)-2-methylcitrate(3-) def: "A 2-methylcitrate(3-) that has formula C7H7O7." [] synonym: "(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-methylcitrate" RELATED [UniProt:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-WVBDSBKLSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02225 "KEGG COMPOUND" is_a: CHEBI:15598 relationship: is_conjugate_base_of CHEBI:30836 [Term] id: CHEBI:30904 name: homoisocitrate(3-) alt_id: CHEBI:24617 alt_id: CHEBI:19972 def: "A tricarboxylic acid trianion that has formula C7H7O7." [] synonym: "3-Carboxy-2-hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2-hydroxyadipate" RELATED [UniProt:] synonym: "1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "Homoisocitrate" RELATED [KEGG COMPOUND:] synonym: "1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "homoisocitrate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C05662 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36455 is_a: CHEBI:27092 [Term] id: CHEBI:15404 name: (-)-homoisocitrate(3-) alt_id: CHEBI:10767 alt_id: CHEBI:18469 def: "A homoisocitrate(3-) that has formula C7H7O7." [] synonym: "(1R,2S)-homoisocitrate" RELATED [UniProt:] synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05662 "KEGG COMPOUND" is_a: CHEBI:30904 relationship: is_conjugate_base_of CHEBI:30903 [Term] id: CHEBI:15593 name: 3-oxalomalate(3-) alt_id: CHEBI:20146 alt_id: CHEBI:11865 def: "A tricarboxylic acid trianion that has formula C6H3O8." [] synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O8" RELATED FORMULA [ChEBI:] synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YILAUJBAPQXZGM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C01990 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30926 [Term] id: CHEBI:23303 name: cis-5-carboxylatomethyl-2-oxohex-3-ene-1,6-dioate is_a: CHEBI:27092 [Term] id: CHEBI:16087 name: isocitrate(3-) alt_id: CHEBI:14465 alt_id: CHEBI:24884 def: "Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group." [] synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxylato-2,3-dideoxypentarate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxytricarballylate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3971277 "Reaxys Registry Number" xref: Gmelin:329802 "Gmelin Registry Number" xref: MetaCyc:Isocitrate "MetaCyc" xref: HMDB:HMDB00193 "HMDB" xref: Beilstein:3971277 "Beilstein Registry Number" xref: ChEBI:C00311 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30887 relationship: is_conjugate_base_of CHEBI:36453 [Term] id: CHEBI:15562 name: D-threo-isocitrate(3-) alt_id: CHEBI:18510 alt_id: CHEBI:10827 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "threo-Ds-isocitrate" RELATED [ChEBI:] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-isocitrate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C00451 "KEGG COMPOUND" is_a: CHEBI:16087 relationship: is_conjugate_base_of CHEBI:151 relationship: is_enantiomer_of CHEBI:30896 [Term] id: CHEBI:15563 name: D-erythro-isocitrate(3-) alt_id: CHEBI:10830 alt_id: CHEBI:18514 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-DS-isocitrate" RELATED [IUBMB:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C04617 "KEGG COMPOUND" is_a: CHEBI:16087 relationship: is_conjugate_base_of CHEBI:160 relationship: is_enantiomer_of CHEBI:30897 [Term] id: CHEBI:30897 name: L-erythro-isocitrate(3-) def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:16087 relationship: is_enantiomer_of CHEBI:15563 relationship: is_conjugate_base_of CHEBI:43291 [Term] id: CHEBI:30896 name: L-threo-isocitrate(3-) def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-FONMRSAGSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:16087 relationship: is_enantiomer_of CHEBI:15562 relationship: is_conjugate_base_of CHEBI:30889 [Term] id: CHEBI:29807 name: glycyrrhizinate(3-) alt_id: CHEBI:24419 alt_id: CHEBI:14367 def: "A tricarboxylic acid trianion that has formula C42H59O16." [] synonym: "Glycyrrhizinate" RELATED [KEGG COMPOUND:] synonym: "glycyrrhizin" RELATED [UniProt:] synonym: "glycyrrhizin" RELATED [ChEBI:] synonym: "C42H59O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:15939 [Term] id: CHEBI:36457 name: homocitrate(3-) alt_id: CHEBI:24608 alt_id: CHEBI:11593 def: "Tricarboxylate anion of homocitric acid." [] synonym: "Homocitrate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-carboxyadipate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C01251 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:36458 [Term] id: CHEBI:37388 name: HP-DO3A(3-) def: "A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A)." [] synonym: "HP-DO3A" RELATED [ChEBI:] synonym: "2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29N4O7" RELATED FORMULA [ChEBI:] synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:699310 "Gmelin Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:37387 [Term] id: CHEBI:12113 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) def: "A tricarboxylic acid trianion that has formula C8H5O7." [] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:47959 [Term] id: CHEBI:15376 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) alt_id: CHEBI:10741 alt_id: CHEBI:27028 alt_id: CHEBI:20554 def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,cis-5-carboxylatomethyl-2-hydroxymuconate" RELATED [UM-BBD:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-AGRHYVPTSA-K" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0306 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:2040 is_a: CHEBI:12113 [Term] id: CHEBI:47961 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] synonym: "(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-IKENXXAYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5874593 "Beilstein Registry Number" is_a: CHEBI:12113 relationship: is_conjugate_base_of CHEBI:47960 [Term] id: CHEBI:33059 name: benzene-1,3,5-tricarboxylate(3-) def: "A tricarboxylic acid trianion that has formula C9H3O6." [] synonym: "benzene-1,3,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:330147 "Gmelin Registry Number" xref: Beilstein:4146066 "Beilstein Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:33060 [Term] id: CHEBI:58442 name: pyrroloquinoline quinone(3-) def: "Trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups." [] synonym: "pyrroloquinoline quinone trianion" RELATED [ChEBI:] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrroloquinoline quinone" RELATED [UniProt:] synonym: "C14H3N2O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:342621 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18315 is_a: CHEBI:27092 is_a: CHEBI:36141 is_a: CHEBI:50918 [Term] id: CHEBI:58459 name: pyrroloquinoline quinol(3-) def: "Trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups." [] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrroloquinoline quinol trianion" RELATED [ChEBI:] synonym: "C14H5N2O8" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZMUBZJJJKIXKV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:342620 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18356 is_a: CHEBI:27092 is_a: CHEBI:50918 [Term] id: CHEBI:58487 name: 2'-deoxymugineate def: "Conjugate base of 2'-deoxymugineic acid." [] synonym: "(2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N2O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUZKLRTTYZOCSD-CIUDSAMLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:19274 is_a: CHEBI:27092 is_a: CHEBI:35238 [Term] id: CHEBI:58505 name: mugineate(2-) def: "Dianionic form of mugineic acid." [] synonym: "(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRGEVKCJPPZIT-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:25426 is_a: CHEBI:27092 is_a: CHEBI:35238 [Term] id: CHEBI:58763 name: N-(3-carboxylatopropanoyl)-L-glutamate(3-) def: "Trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups." [] synonym: "N-(3-carboxylatopropanoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCNBNOQGFSXOML-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:48957 [Term] id: CHEBI:57429 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT [UniProt:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKPKXCSHMJWCF-WVBDSBKLSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:15607 [Term] id: CHEBI:57430 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1-decyl-2-hydroxypropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C16H25O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQIHPEKINXOMBM-WBMJQRKESA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15608 is_a: CHEBI:27092 [Term] id: CHEBI:57435 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate def: "Tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid." [] synonym: "(1S,2S)-1-decyl-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOFNCNFUGQWTO-DYVFJYSZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15615 is_a: CHEBI:27092 [Term] id: CHEBI:58818 name: (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate def: "Tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid." [] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT [ChEBI:] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCATPIYKOARSZ-OAIFWDMCSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50271 is_a: CHEBI:27092 [Term] id: CHEBI:58853 name: (2S,3S)-2-methylcitrate(3-) def: "Trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid." [] synonym: "(1S,2S)-2-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "3-C-carboxylato-2,4-dideoxy-4-methyl-D-erythro-pentarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50948 is_a: CHEBI:27092 [Term] id: CHEBI:58884 name: (2R)-homocitrate(3-) def: "Tricarboxylate anion of (2R)-homocitric acid." [] synonym: "(2R)-homocitrate" RELATED [UniProt:] synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1425159 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:52222 is_a: CHEBI:27092 [Term] id: CHEBI:57471 name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate def: "Trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups." [] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C(/CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ODTDYYZJDQGKQT-NSCUHMNNSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:1124055 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15668 is_a: CHEBI:27092 [Term] id: CHEBI:57496 name: 3-carboxy-cis,cis-muconate(3-) def: "Trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions." [] synonym: "3-carboxy-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOVGYUGXHIVAY-BXTBVDPRSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3958330 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15749 is_a: CHEBI:27092 [Term] id: CHEBI:58931 name: oxalatosuccinate(3-) def: "Tricarboxylate anion of oxalosuccinic acid." [] synonym: "1-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:7815 is_a: CHEBI:27092 [Term] id: CHEBI:58915 name: (2E)-but-2-ene-1,2,3-tricarboxylate def: "Tricarboxylate anion of of (2E)-but-2-ene-1,2,3-tricarboxylic acid." [] synonym: "trans-2-methylaconitate" RELATED [ChEBI:] synonym: "(2E)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "trans-2-methylaconitate" RELATED [UniProt:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ONEGZZNKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55353 is_a: CHEBI:27092 [Term] id: CHEBI:57568 name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate def: "Tricarboxylate anion of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid." [] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate trianion" RELATED [ChEBI:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(\\C=C\\C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-OWOJBTEDSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5874023 "Beilstein Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:47963 [Term] id: CHEBI:57663 name: 2-caffeoylisocitrate(3-) def: "Tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3." [] synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-caffeoylisocitrate trianion" RELATED [ChEBI:] synonym: "C15H11O10" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=KYSQDMNDMYECNZ-RQOWECAXSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16166 is_a: CHEBI:27092 [Term] id: CHEBI:58396 name: aerobactinate(3-) def: "A tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3." [] synonym: "N(2),N(2)'-(3-carboxylato-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysinate)" EXACT IUPAC_NAME [IUPAC:] synonym: "aerobactin" RELATED [UniProt:] synonym: "aerobactinate trianion" RELATED [ChEBI:] synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate" RELATED [ChEBI:] synonym: "C22H33N4O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18157 is_a: CHEBI:27092 [Term] id: CHEBI:57713 name: 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) def: "Tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "3-(2-carboxylatoethenyl)-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(2Z,5Z)-4-(carboxylatomethylidene)hepta-2,5-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=CC([O-])=O)/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDXBDTUVVLFQV-CCAGOZQPSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16281 is_a: CHEBI:27092 [Term] id: CHEBI:57732 name: 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) def: "Tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3." [] synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxylato-2-hydroxyhexa-2,4-dienedioate trianion" RELATED [ChEBI:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-QEFWFIIXSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16321 is_a: CHEBI:27092 [Term] id: CHEBI:57872 name: (Z)-but-2-ene-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3." [] synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16717 is_a: CHEBI:27092 [Term] id: CHEBI:57992 name: 2-(carboxylatomethoxy)succinate(3-) def: "Tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3." [] synonym: "2-(carboxylatomethoxy)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethoxy)succinate" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)butanedioate trianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)butanedioate(3-)" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)succinate trianion" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIOXZGOUEYHNBF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3971247 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17040 is_a: CHEBI:27092 [Term] id: CHEBI:58075 name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate def: "The tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3." [] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylate" EXACT [UniProt:] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O8" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQMCNDRMPZBEOD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17250 is_a: CHEBI:27092 [Term] id: CHEBI:58114 name: 2-carboxylato-cis,cis-muconate(3-) def: "Tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-cis,cis-muconate" RELATED [ChEBI:] synonym: "2-carboxylato-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C=C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SLUDRBHRUDRZJZ-IWQZZHSRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17344 is_a: CHEBI:27092 [Term] id: CHEBI:58142 name: 4-carboxy-2-hydroxy-cis,cis-muconate(3-) def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [UniProt:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-DXLKSGPOSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17424 is_a: CHEBI:27092 [Term] id: CHEBI:58174 name: but-1-ene-1,2,4-tricarboxylate def: "Tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3." [] synonym: "but-1-ene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:] synonym: "cis-homoaconitate" RELATED [ChEBI:] synonym: "cis-homoaconitate(3-)" RELATED [ChEBI:] synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-homoaconitate trianion" RELATED [ChEBI:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJYPZFUWWJSAKC-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17516 is_a: CHEBI:27092 [Term] id: CHEBI:61471 name: (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid." [] synonym: "(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [UniProt:] synonym: "(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(Z,E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)" RELATED [ChEBI:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate(3-)" RELATED [ChEBI:] synonym: "(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate" RELATED [ChEBI:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C(=C\\C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-NAOWAUKJSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21219457 "PubMed citation" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:61493 [Term] id: CHEBI:61938 name: gamma-carboxy-L-glutamic acid zwitterion(2-) def: "A tricarboxylic acid trianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-." [] synonym: "(3S)-3-ammoniopropane-1,1,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-ammonio-1,1,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:61936 is_a: CHEBI:35274 [Term] id: CHEBI:62517 name: tricarballylate def: "A tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid." [] synonym: "propane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "tricarballylic acid(3-)" RELATED [ChEBI:] synonym: "1,2,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "tricarballylate" EXACT [UniProt:] synonym: "C6H5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3571 "MetaCyc" xref: Reaxys:3958837 "Reaxys Registry Number" xref: CiteXplore:19922747 "PubMed citation" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:45969 [Term] id: CHEBI:25548 name: nitrilotriacetate(3-) def: "A NTA that has formula C6H6NO6." [] synonym: "nitrilotriacetic acid ion(3-)" RELATED [ChemIDplus:] synonym: "2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilotriacetate" RELATED [UniProt:] synonym: "nta(3-)" RELATED [IUPAC:] synonym: "nitrilotriacetate" RELATED [UM-BBD:] synonym: "C6H6NO6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0557 "UM-BBD compID" xref: Gmelin:50722 "Gmelin Registry Number" xref: Beilstein:3550639 "Beilstein Registry Number" xref: ChemIDplus:28528-44-1 "CAS Registry Number" is_a: CHEBI:39054 relationship: is_conjugate_base_of CHEBI:39056 is_a: CHEBI:27092 [Term] id: CHEBI:63796 name: N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-) def: "A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine." [] synonym: "N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine trianion" RELATED [ChEBI:] synonym: "2-[2-({(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl}amino)-2-oxoethyl]-2-hydroxysuccinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-citryl-N(6)-acetyl-N(6)-hydroxylysine" RELATED [UniProt:] synonym: "C14H19N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/t9-,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPOPJZNNZCIWFX-CUVJYRNJSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15719346 "PubMed citation" xref: SUBMITTER:2935523 "PubMed citation" xref: SUBMITTER:3087960 "PubMed citation" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:63801 [Term] id: CHEBI:64514 name: sarcinapterin(4-) def: "The organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3." [] synonym: "1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-D-ribofuranosyl]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44N7O19P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-4/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZXRXDSTUEPEK-VBKPQRTLSA-J" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10764 "MetaCyc" xref: CiteXplore:6698019 "PubMed citation" is_a: CHEBI:58945 is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:64493 [Term] id: CHEBI:36299 name: tricarboxylic acid monoanion synonym: "tricarboxylic acid monoanions" RELATED [ChEBI:] is_a: CHEBI:35753 [Term] id: CHEBI:35804 name: citrate(1-) def: "A tricarboxylic acid monoanion that is the conjugate base of citric acid, obtained by deprotonation of one of the three carboxy groups." [] synonym: "H2cit" RELATED [IUPAC:] synonym: "H2cit(-)" RELATED [ChEBI:] synonym: "dihydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:30769 relationship: is_conjugate_acid_of CHEBI:35808 is_a: CHEBI:36299 [Term] id: CHEBI:35802 name: 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate def: "A citrate(1-) that has formula C6H7O7." [] synonym: "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4748248 "Beilstein Registry Number" xref: Gmelin:330277 "Gmelin Registry Number" is_a: CHEBI:35804 relationship: is_tautomer_of CHEBI:35806 relationship: is_conjugate_acid_of CHEBI:35809 [Term] id: CHEBI:35806 name: 3,4-dicarboxy-3-hydroxybutanoate def: "A citrate(1-) that has formula C6H7O7." [] synonym: "3,4-dicarboxy-3-hydroxybutanoate" EXACT [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:330279 "Gmelin Registry Number" is_a: CHEBI:35804 relationship: is_tautomer_of CHEBI:35802 relationship: is_conjugate_acid_of CHEBI:35810 relationship: is_conjugate_acid_of CHEBI:35809 [Term] id: CHEBI:36454 name: isocitrate(1-) def: "A tricarboxylic acid monoanion that has formula C6H7O7." [] synonym: "dihydrogen isocitrate" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36453 relationship: is_conjugate_base_of CHEBI:30887 [Term] id: CHEBI:36456 name: homoisocitrate(1-) def: "A tricarboxylic acid monoanion that has formula C7H9O7." [] synonym: "dihydrogen homoisocitrate" RELATED [ChEBI:] synonym: "dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29094 is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36455 [Term] id: CHEBI:36459 name: homocitrate(1-) synonym: "C7H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17852 is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36458 [Term] id: CHEBI:33061 name: benzene-1,3,5-tricarboxylate(1-) def: "A tricarboxylic acid monoanion that has formula C9H5O6." [] synonym: "3,5-dicarboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1655379 "Gmelin Registry Number" is_a: CHEBI:36299 relationship: is_conjugate_base_of CHEBI:46032 relationship: is_conjugate_acid_of CHEBI:33060 [Term] id: CHEBI:62921 name: (S,S,S)-nicotianamine monoanion def: "The tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH." [] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate" RELATED [IUPAC:] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N3O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17721 is_a: CHEBI:36299 [Term] id: CHEBI:39053 name: nitrilotriacetate(1-) def: "A NTA that has formula C6H8NO6." [] synonym: "H2nta(-)" RELATED [IUPAC:] synonym: "dihydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[bis(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6480945 "Beilstein Registry Number" is_a: CHEBI:39054 relationship: is_conjugate_base_of CHEBI:44557 relationship: is_conjugate_acid_of CHEBI:39056 is_a: CHEBI:36299 [Term] id: CHEBI:36300 name: tricarboxylic acid dianion synonym: "tricarboxylic acid dianions" RELATED [ChEBI:] is_a: CHEBI:35753 [Term] id: CHEBI:35808 name: citrate(2-) def: "A tricarboxylic acid dianion obtained by deprotonation of two of the three carboxy groups of citric acid." [] synonym: "Hcit" RELATED [IUPAC:] synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcit(2-)" RELATED [ChEBI:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:35804 relationship: is_conjugate_acid_of CHEBI:16947 is_a: CHEBI:36300 [Term] id: CHEBI:35809 name: 2-(carboxymethyl)-2-hydroxysuccinate def: "A citrate(2-) that has formula C6H6O7." [] synonym: "2-(carboxymethyl)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1342048 "Gmelin Registry Number" xref: Beilstein:3673370 "Beilstein Registry Number" is_a: CHEBI:35808 relationship: is_tautomer_of CHEBI:35810 relationship: is_conjugate_base_of CHEBI:35802 relationship: is_conjugate_base_of CHEBI:35806 [Term] id: CHEBI:35810 name: 3-carboxy-3-hydroxypentanedioate def: "A citrate(2-) that has formula C6H6O7." [] synonym: "3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:330278 "Gmelin Registry Number" is_a: CHEBI:35808 relationship: is_tautomer_of CHEBI:35809 relationship: is_conjugate_base_of CHEBI:35806 [Term] id: CHEBI:36453 name: isocitrate(2-) def: "A tricarboxylic acid dianion that has formula C6H6O7." [] synonym: "hydrogen isocitrate" RELATED [ChEBI:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_acid_of CHEBI:16087 relationship: is_conjugate_base_of CHEBI:36454 [Term] id: CHEBI:36455 name: homoisocitrate(2-) def: "A tricarboxylic acid dianion that has formula C7H8O7." [] synonym: "hydrogen homoisocitrate" RELATED [ChEBI:] synonym: "hydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O7" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_acid_of CHEBI:30904 relationship: is_conjugate_base_of CHEBI:36456 [Term] id: CHEBI:36458 name: homocitrate(2-) synonym: "C7H8O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:36459 relationship: is_conjugate_acid_of CHEBI:36457 [Term] id: CHEBI:33060 name: benzene-1,3,5-tricarboxylate(2-) def: "A tricarboxylic acid dianion that has formula C9H4O6." [] synonym: "5-carboxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxyisophthalate" RELATED [IUPAC:] synonym: "C9H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1610219 "Gmelin Registry Number" is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:33061 relationship: is_conjugate_acid_of CHEBI:33059 [Term] id: CHEBI:58684 name: 3-epi-3-hydroxy-2'-deoxymugineate def: "Conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid." [] synonym: "(2S,3S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]aziniumyl}propyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYFTKWTXJZWBK-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38159 is_a: CHEBI:36300 [Term] id: CHEBI:58778 name: 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate def: "Dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid." [] synonym: "6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYDVEVERVKIFT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49081 is_a: CHEBI:36300 [Term] id: CHEBI:57556 name: S-(3-carboxylatopropanoyl)glutathionate(2-) def: "Dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group." [] synonym: "S-(3-carboxylatopropanoyl)glutathionate dianion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(3-carboxylatopropanoyl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N3O9S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWPGJBJGGBRQM-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:15892 [Term] id: CHEBI:39056 name: nitrilotriacetate(2-) synonym: "hydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hnta(2-)" RELATED [IUPAC:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:39054 relationship: is_conjugate_acid_of CHEBI:25548 relationship: is_conjugate_base_of CHEBI:39053 is_a: CHEBI:36300 [Term] id: CHEBI:39055 name: 2,2'-[(carboxymethyl)imino]diacetate def: "A nitrilotriacetate(2-) that has formula C6H7NO6." [] synonym: "[(carboxymethyl)imino]diacetate" RELATED [ChEBI:] synonym: "2,2'-[(carboxymethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3907739 "Beilstein Registry Number" xref: Gmelin:50721 "Gmelin Registry Number" is_a: CHEBI:39056 relationship: is_tautomer_of CHEBI:39057 [Term] id: CHEBI:39057 name: 2,2',2''-ammoniotriacetate def: "A nitrilotriacetate(2-) that has formula C6H7NO6." [] synonym: "2,2',2''-ammoniotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "[H][N+](CC([O-])=O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1242660 "Gmelin Registry Number" is_a: CHEBI:39056 relationship: is_tautomer_of CHEBI:39055 [Term] id: CHEBI:52869 name: magnesium green(5-) def: "A tricarboxylic acid anion that has formula C33H17Cl2N2O13." [] synonym: "magnesium green anion" RELATED [ChEBI:] synonym: "2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H17Cl2N2O13" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMJJHLJWFYINGG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:35753 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:58685 name: 3''-deamino-3''-oxonicotianaminium(1-) def: "Conjugate base of 3''-deamino-3''-oxonicotianamine." [] synonym: "(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N2O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBHIGYNXQIUQY-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38160 is_a: CHEBI:35753 [Term] id: CHEBI:57922 name: coenzyme gamma-F420-2(5-) def: "The penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2." [] synonym: "coenzyme F420" RELATED [UniProt:] synonym: "coenzyme gamma-F420-2 penta-anion" RELATED [ChEBI:] synonym: "C29H31N5O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEUZRXRCQLIWPE-NALJQGANSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16848 is_a: CHEBI:59535 is_a: CHEBI:26554 is_a: CHEBI:35753 is_a: CHEBI:58944 [Term] id: CHEBI:59541 name: coenzyme gamma-F420-2(4-) def: "The tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2." [] synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-F420-2(4-)" RELATED [ChEBI:] synonym: "C29H32N5O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHSZWRGPHDXJO-NALJQGANSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: Beilstein:7109687 "Beilstein Registry Number" is_a: CHEBI:35753 is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: is_conjugate_base_of CHEBI:16848 relationship: has_functional_parent CHEBI:43034 relationship: has_role CHEBI:23354 [Term] id: CHEBI:57472 name: (N(omega)-L-arginino)succinate(1-) def: "Conjugate base of (N(omega)-L-arginino)succinic acid." [] synonym: "2-{[{[(4S)-4-ammonio-4-carboxylatobutyl]amino}(iminio)methyl]amino}succinate" RELATED [ChEBI:] synonym: "2-{[{[(4S)-4-azaniumyl-4-carboxylatobutyl]amino}(iminiumyl)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17N4O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDZOASGQNOPSCU-ZBHICJROSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35753 relationship: is_conjugate_base_of CHEBI:15682 [Term] id: CHEBI:59924 name: 5,6,7,8-tetrahydrosarcinapterin(4-) def: "A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3." [] synonym: "5,6,7,8-tetrahydrosarcinapterin tetraanion" RELATED [ChEBI:] synonym: "1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-tetrahydrosarcinapterin" RELATED [UniProt:] synonym: "C35H48N7O19P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMRFGVDYQUXCH-HXBMNFMZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59345 is_a: CHEBI:35753 is_a: CHEBI:58945 [Term] id: CHEBI:57951 name: L-saccharopinate(1-) def: "The conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3." [] synonym: "L-saccharopinate" RELATED [ChEBI:] synonym: "L-saccharopine" RELATED [UniProt:] synonym: "(2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-saccharopinate anion" RELATED [ChEBI:] synonym: "C11H19N2O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35753 relationship: is_conjugate_base_of CHEBI:16927 [Term] id: CHEBI:58488 name: 3-epi-3-hydroxymugineate(2-) def: "A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid." [] synonym: "(2S,3S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-LJASKYJCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:20013 is_a: CHEBI:35753 [Term] id: CHEBI:57530 name: 1,5-dihydrocoenzyme F420(4-) def: "Tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions." [] synonym: "reduced coenzyme F420" RELATED [UniProt:] synonym: "1,5-dihydrocoenzyme F420 tetracation" RELATED [ChEBI:] synonym: "C29H34N5O18P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPYGZIWHPPILV-NALJQGANSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15823 is_a: CHEBI:35753 [Term] id: CHEBI:64267 name: 5-methyltetrahydrosarcinapterin(4-) def: "A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3." [] synonym: "5-methyltetrahydrosarcinapterin tetraanion" RELATED [ChEBI:] synonym: "1-[4-({(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-5,6,7,8-tetrahydrosarcinapterin(4-)" RELATED [ChEBI:] synonym: "C36H50N7O19P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVZXLRSUEMKBID-XVKAKHOPSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9 "MetaCyc" is_a: CHEBI:35753 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64289 [Term] id: CHEBI:35754 name: tetracarboxylic acid anion def: "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups." [] synonym: "tetracarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:33027 name: atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O8." [] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" RELATED [IUPAC:] synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H29N5O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OOFLZRMKTMLSMH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2398359 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33024 is_a: CHEBI:35754 [Term] id: CHEBI:33025 name: [Eu(atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O8." [] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "C39H29EuN5O8" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LKEOPFHYBLEOQI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2399330 "Gmelin Registry Number" is_a: CHEBI:37268 relationship: has_part CHEBI:33027 [Term] id: CHEBI:37593 name: ep-atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O10." [] synonym: "2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H29N5O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YSUMREQLPRTMLX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2398379 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:33027 is_a: CHEBI:35754 [Term] id: CHEBI:33026 name: [Eu(ep-atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O10." [] synonym: "EP-ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H29EuN5O10" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H33N5O10.Eu/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52;/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VVXQADGLILEQMF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2399337 "Gmelin Registry Number" is_a: CHEBI:37268 relationship: has_part CHEBI:37593 [Term] id: CHEBI:30741 name: ethylene glycol bis(2-aminoethyl)tetraacetate def: "A tetracarboxylic acid anion that has formula C14H20N2O10." [] synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetate" RELATED [ChEBI:] synonym: "egta" RELATED [IUPAC:] synonym: "C14H20N2O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DEFVIWRASFVYLL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:356756 "Gmelin Registry Number" is_a: CHEBI:35754 relationship: has_functional_parent CHEBI:30742 [Term] id: CHEBI:59539 name: coenzyme alpha-F420-3(5-) def: "The penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3." [] synonym: "coenzyme alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "alpha-F420-3(5-)" RELATED [ChEBI:] synonym: "C34H38N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHDAXCLOUDHUAA-LROHGRLLSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: is_conjugate_base_of CHEBI:59537 relationship: has_role CHEBI:23354 is_a: CHEBI:35754 relationship: is_conjugate_acid_of CHEBI:59923 [Term] id: CHEBI:59923 name: coenzyme alpha-F420-3(6-) def: "The hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." [] synonym: "coenzyme alpha-F420-3 hexaanion" RELATED [ChEBI:] synonym: "alpha-F420-3 hexaanion" RELATED [ChEBI:] synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-F420-3(6-)" RELATED [ChEBI:] synonym: "C34H37N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMKQXORIIBSKL-LROHGRLLSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59539 is_a: CHEBI:26554 is_a: CHEBI:35754 [Term] id: CHEBI:60342 name: dipyrromethane cofactor(4-) def: "Tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3." [] synonym: "3,8-bis(carboxylatomethyl)-9-methyldipyrromethane-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipyrromethane cofactor tetraanion" RELATED [ChEBI:] synonym: "dipyrromethane cofactor" RELATED [UniProt:] synonym: "dipyrromethane cofactor tetracarboxylate" RELATED [ChEBI:] synonym: "3,8-bis(carboxylatomethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LCAXMKQKEYTFDM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:42121 is_a: CHEBI:35754 [Term] id: CHEBI:60549 name: ferroheme d1(4-) def: "A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3." [] synonym: "ferroheme d1 tetraanion" RELATED [ChEBI:] synonym: "[(2E)-3-[(7R,12R)-18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(6-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "haem d1(4-)" RELATED [ChEBI:] synonym: "{3-[18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(6-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "ferroheme d1 tetracarboxylate" RELATED [ChEBI:] synonym: "heme d1" RELATED [UniProt:] synonym: "C34H26FeN4O10" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC([O-])=O)c2C=c3c(\\C=C\\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b8-6+;/t33-,34-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTCKFKAUGWIMPJ-FSQDTXDGSA-H" RELATED InChIKey [ChEBI:] xref: CiteXplore:7842855 "PubMed citation" xref: SUBMITTER:20420837 "PubMed citation" xref: SUBMITTER:19754882 "PubMed citation" is_a: CHEBI:58941 is_a: CHEBI:35754 relationship: is_conjugate_base_of CHEBI:61147 [Term] id: CHEBI:61346 name: achromobactin def: "A citrate siderophore possessing four carboxylate groups suitable for iron coordination." [] synonym: "1-[1-carboxylato-3-({(3R)-3-carboxylato-5-[2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]-3-hydroxy-5-oxopentanoyl}amino)propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25N3O16" RELATED FORMULA [ChEBI:] synonym: "O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVPNYWQBCSFIL-MAVSXWESSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:10928541 "PubMed citation" xref: SUBMITTER:CPD-9986 "MetaCyc" relationship: has_role CHEBI:26672 is_a: CHEBI:35754 [Term] id: CHEBI:61892 name: dipyrrolylmethanemethyl-L-cysteine residue(4-) def: "A tetracarboxylic acid anion that results from the removal of a proton from all four carboxylic acid groups of dipyrrolylmethanemethyl-L-cysteine residue. Major species at pH 7.3." [] synonym: "dipyrrolylmethyl-L-cysteine residue(4-)" RELATED [ChEBI:] synonym: "pyrromethane cofactor(4-)" RELATED [ChEBI:] synonym: "dipyrrolylmethyl-L-cysteine(4-)" RELATED [ChEBI:] synonym: "dipyrromethane cofactor(4-)" RELATED [ChEBI:] synonym: "dipyrrole cofactor(4-)" RELATED [ChEBI:] synonym: "C23H24N4O9S" RELATED FORMULA [ChEBI:] xref: RESID:AA0252 "RESID" xref: CiteXplore:3042456 "PubMed citation" xref: CiteXplore:18936296 "PubMed citation" is_a: CHEBI:35754 relationship: is_conjugate_base_of CHEBI:23842 [Term] id: CHEBI:62554 name: fumonisin B1(3-) def: "A tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3." [] synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-ammonio-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "fumonisin B1" RELATED [UniProt:] synonym: "C34H56NO15" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVBUBMSSQKOIBE-DSLOAKGESA-K" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13181 "MetaCyc" xref: CiteXplore:19922747 "PubMed citation" relationship: is_conjugate_base_of CHEBI:38221 is_a: CHEBI:35274 is_a: CHEBI:35754 [Term] id: CHEBI:63131 name: EDTA(3-) synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:35754 relationship: is_conjugate_base_of CHEBI:42191 relationship: is_conjugate_base_of CHEBI:64755 [Term] id: CHEBI:64553 name: tatiopterin(5-) def: "The organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3." [] synonym: "(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carboxylatoethyl)-3,3-dioxido-6,9-dioxo-2,4-dioxa-7-aza-3lambda(5)-phosphanonan-9-yl]amino}succinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H46N8O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-5/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUKXTYVYRNLDR-VVSJFISNSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910453 "PubMed citation" xref: CiteXplore:2624671 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64494 is_a: CHEBI:35754 [Term] id: CHEBI:64755 name: EDTA(2-) synonym: "[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35754 relationship: is_conjugate_acid_of CHEBI:63131 relationship: is_conjugate_base_of CHEBI:42191 [Term] id: CHEBI:35755 name: pentacarboxylic acid anion def: "A carboxylic acid anion formed by deprotonation of at least one of the five carboxy groups of any pentacarboxylic acid." [] synonym: "pentacarboxylic acid anions" RELATED [ChEBI:] synonym: "pentacarboxylic acid anion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35752 name: pentetate(3-) def: "A pentacarboxylic acid anion that has formula C14H20N3O10." [] synonym: "H2dtpa" RELATED [IUPAC:] synonym: "dihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2dtpa(3-)" RELATED [ChEBI:] synonym: "C14H20N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6546711 "Beilstein Registry Number" xref: Gmelin:385714 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35760 relationship: is_conjugate_base_of CHEBI:35762 is_a: CHEBI:35755 [Term] id: CHEBI:35745 name: pentetate(5-) def: "A pentacarboxylic acid anion that has formula C14H18N3O10." [] synonym: "dtpa(5-)" RELATED [ChEBI:] synonym: "dtpa" RELATED [IUPAC:] synonym: "diethylenetriaminepentaacetate" RELATED [IUPAC:] synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" RELATED [ChemIDplus:] synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H18N3O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14047-41-7 "CAS Registry Number" xref: ChemIDplus:14047-41-7 "CAS Registry Number" xref: Beilstein:3759285 "Beilstein Registry Number" xref: Gmelin:271646 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:35760 is_a: CHEBI:35755 [Term] id: CHEBI:35760 name: pentetate(4-) def: "A pentacarboxylic acid anion that has formula C14H19N3O10." [] synonym: "hydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hdtpa(4-)" RELATED [ChEBI:] synonym: "Hdtpa" RELATED [IUPAC:] synonym: "C14H19N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:625543 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35745 relationship: is_conjugate_base_of CHEBI:35752 is_a: CHEBI:35755 [Term] id: CHEBI:35762 name: pentetate(2-) def: "A pentacarboxylic acid anion that has formula C14H21N3O10." [] synonym: "H3dtpa" RELATED [IUPAC:] synonym: "trihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)azanediyl]})diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3dtpa(2-)" RELATED [ChEBI:] synonym: "C14H21N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:625544 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35752 relationship: is_conjugate_base_of CHEBI:35764 is_a: CHEBI:35755 [Term] id: CHEBI:35764 name: pentetate(1-) def: "A pentacarboxylic acid anion that has formula C14H22N3O10." [] synonym: "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4dtpa(-)" RELATED [ChEBI:] synonym: "H4dtpa" RELATED [IUPAC:] synonym: "tetrahydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H22N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35762 relationship: is_conjugate_base_of CHEBI:35739 is_a: CHEBI:35755 [Term] id: CHEBI:52860 name: fura-2(5-) def: "The anionic form of fura-2 dye." [] synonym: "2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)-1-benzofuran-2-yl}-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H22N3O14" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QVJCYCPBVCOZGZ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:46812 relationship: has_role CHEBI:51217 is_a: CHEBI:35755 [Term] id: CHEBI:58503 name: adenosylcob(III)yrinate a,c-diamide(4-) def: "Conjugate base of adenosylcob(III)yrinic acid a,c-diamide." [] synonym: "adenosylcob(III)yrinate a,c-diamide" RELATED [UniProt:] synonym: "C55H68CoN11O15" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCNLJCZKGHKJGF-NQYRMHKHSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:2482 is_a: CHEBI:35755 [Term] id: CHEBI:60540 name: coenzyme F430(5-) def: "The penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430." [] synonym: "factor F430(5-)" RELATED [ChEBI:] synonym: "coenzyme F430 penta-anion" RELATED [ChEBI:] synonym: "F(430) penta-anion" RELATED [ChEBI:] synonym: "factor F430 penta-anion" RELATED [ChEBI:] synonym: "C42H46N6NiO13" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C(\\C=C3\\[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)\\C(N3[Ni])=C3C(=O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C/35)=N4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIZETLYBMWYQA-SXMZNAGASA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:35755 relationship: is_conjugate_base_of CHEBI:28265 [Term] id: CHEBI:35903 name: oxo carboxylic acid anion def: "Any carboxylic acid anion containing at least one oxo group." [] synonym: "oxo carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:37022 name: amino-acid anion synonym: "amino-acid anion" EXACT [ChEBI:] synonym: "amino acid anions" RELATED [ChEBI:] synonym: "amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 is_a: CHEBI:35352 relationship: is_conjugate_base_of CHEBI:33709 [Term] id: CHEBI:33558 name: alpha-amino-acid anion synonym: "alpha-amino acid anions" RELATED [ChEBI:] synonym: "alpha-amino-acid anions" RELATED [ChEBI:] synonym: "alpha-amino-acid anion" EXACT [ChEBI:] is_a: CHEBI:37022 [Term] id: CHEBI:32439 name: alaninate def: "An alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group." [] synonym: "2-aminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alaninate" EXACT [JCBN:] synonym: "alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:101040 "Gmelin Registry Number" xref: HMDB:HMDB00161 "HMDB" xref: Beilstein:3903719 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16449 [Term] id: CHEBI:32431 name: L-alaninate def: "The L-enantiomer of alaninate." [] synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminopropanoate" RELATED [IUPAC:] synonym: "L-alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4126899 "Beilstein Registry Number" xref: Gmelin:324350 "Gmelin Registry Number" is_a: CHEBI:32439 relationship: is_enantiomer_of CHEBI:32435 relationship: is_conjugate_base_of CHEBI:16977 is_a: CHEBI:59814 [Term] id: CHEBI:32435 name: D-alaninate def: "The D-enantiomer of alaninate." [] synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC:] synonym: "D-alanine anion" RELATED [JCBN:] synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4781244 "Beilstein Registry Number" xref: Gmelin:745914 "Gmelin Registry Number" is_a: CHEBI:32439 relationship: is_enantiomer_of CHEBI:32431 relationship: is_conjugate_base_of CHEBI:15570 [Term] id: CHEBI:49983 name: 3-aminoalaninate def: "An alpha-amino-acid anion that has formula C3H7N2O2." [] synonym: "3-aminoalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: has_functional_parent CHEBI:32439 relationship: is_conjugate_base_of CHEBI:18383 [Term] id: CHEBI:32456 name: cysteinate(1-) def: "An anion of cysteine with the the carboxylic acid group being deprotonated." [] synonym: "2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "cys(-)" RELATED [IUPAC:] synonym: "cysteinate(1-)" EXACT [JCBN:] synonym: "cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4128887 "Reaxys Registry Number" xref: Gmelin:363235 "Gmelin Registry Number" xref: HMDB:HMDB00574 "HMDB" xref: Beilstein:4128885 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32457 relationship: is_conjugate_base_of CHEBI:35237 is_a: CHEBI:63470 [Term] id: CHEBI:32442 name: L-cysteinate(1-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "L-cysteine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-cysteinate(1-)" EXACT [JCBN:] synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "L-cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4128886 "Beilstein Registry Number" xref: Gmelin:325857 "Gmelin Registry Number" is_a: CHEBI:32456 relationship: is_enantiomer_of CHEBI:32449 relationship: is_conjugate_acid_of CHEBI:32443 relationship: is_conjugate_base_of CHEBI:17561 relationship: is_conjugate_base_of CHEBI:35235 is_a: CHEBI:59814 [Term] id: CHEBI:32449 name: D-cysteinate(1-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteine monoanion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "D-cysteinate(1-)" EXACT [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1006156 "Gmelin Registry Number" is_a: CHEBI:32456 relationship: is_enantiomer_of CHEBI:32442 relationship: is_conjugate_acid_of CHEBI:32450 relationship: is_conjugate_base_of CHEBI:16375 relationship: is_conjugate_base_of CHEBI:35236 [Term] id: CHEBI:32457 name: cysteinate(2-) def: "An alpha-amino-acid anion that has formula C3H5NO2S." [] synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinate(2-)" EXACT [JCBN:] synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:49990 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32456 [Term] id: CHEBI:32443 name: L-cysteinate(2-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "L-cysteinate(2-)" EXACT [JCBN:] synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "L-cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:325856 "Gmelin Registry Number" xref: Beilstein:5921923 "Beilstein Registry Number" is_a: CHEBI:32457 relationship: is_enantiomer_of CHEBI:32450 relationship: is_conjugate_base_of CHEBI:32442 [Term] id: CHEBI:32450 name: D-cysteinate(2-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "D-cysteinate(2-)" EXACT [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1342792 "Gmelin Registry Number" is_a: CHEBI:32457 relationship: is_enantiomer_of CHEBI:32443 relationship: is_conjugate_base_of CHEBI:32449 [Term] id: CHEBI:32461 name: cysteinate residue synonym: "cysteinate residue" EXACT [JCBN:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32457 relationship: is_conjugate_base_of CHEBI:32460 is_a: CHEBI:35416 [Term] id: CHEBI:29963 name: D-cysteinate residue synonym: "D-cysteinate residue" EXACT [JCBN:] synonym: "D-Cys(-)" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32461 relationship: is_enantiomer_of CHEBI:29964 relationship: is_conjugate_base_of CHEBI:29951 [Term] id: CHEBI:29964 name: L-cysteinate residue synonym: "L-cysteinate residue" EXACT [JCBN:] synonym: "Cys(-)" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32461 relationship: is_enantiomer_of CHEBI:29963 relationship: is_conjugate_base_of CHEBI:29950 is_a: CHEBI:33726 [Term] id: CHEBI:35391 name: aspartate(1-) alt_id: CHEBI:22659 alt_id: CHEBI:29992 def: "An alpha-amino-acid anion that is the conjugate base of aspartic acid." [] synonym: "2-ammoniosuccinate" RELATED [ChEBI:] synonym: "2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "aspartate(1-)" EXACT [JCBN:] synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid monoanion" RELATED [JCBN:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:22660 relationship: is_conjugate_acid_of CHEBI:29995 [Term] id: CHEBI:32471 name: aspartate residue synonym: "aspartate residue" EXACT [JCBN:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:32470 relationship: is_substituent_group_from CHEBI:35391 is_a: CHEBI:35416 [Term] id: CHEBI:29962 name: D-aspartate residue synonym: "D-aspartate residue" EXACT [JCBN:] synonym: "D-Asp(-)" RELATED [ChEBI:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32471 relationship: is_enantiomer_of CHEBI:29961 relationship: is_substituent_group_from CHEBI:29990 relationship: is_conjugate_base_of CHEBI:48094 [Term] id: CHEBI:29961 name: L-aspartate residue synonym: "Asp(-)" RELATED [ChEBI:] synonym: "L-aspartate residue" EXACT [JCBN:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 relationship: is_conjugate_base_of CHEBI:29958 relationship: is_substituent_group_from CHEBI:29991 is_a: CHEBI:32471 relationship: is_enantiomer_of CHEBI:29962 [Term] id: CHEBI:29990 name: D-aspartate(1-) alt_id: CHEBI:20919 alt_id: CHEBI:12918 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2R)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "D-aspartate(1-)" EXACT [JCBN:] synonym: "D-aspartic acid monoanion" RELATED [JCBN:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8316944 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:29991 is_a: CHEBI:35391 relationship: is_conjugate_acid_of CHEBI:29994 relationship: is_conjugate_base_of CHEBI:17364 [Term] id: CHEBI:29991 name: L-aspartate(1-) alt_id: CHEBI:21244 alt_id: CHEBI:13085 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2S)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(1-)" EXACT [JCBN:] synonym: "L-aspartic acid monoanion" RELATED [JCBN:] synonym: "(2S)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "L-aspartate" RELATED [ChEBI:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327374 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:29990 is_a: CHEBI:35391 relationship: is_conjugate_acid_of CHEBI:29993 is_a: CHEBI:62031 relationship: is_conjugate_base_of CHEBI:17053 [Term] id: CHEBI:13086 name: L-aspartate 4-semialdehyde def: "An alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group." [] synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspartate beta-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29991 relationship: is_conjugate_base_of CHEBI:18051 is_a: CHEBI:33558 [Term] id: CHEBI:14321 name: glutamate(1-) def: "An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group" [] synonym: "glutamate(1-)" EXACT [JCBN:] synonym: "2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327908 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:29987 relationship: is_conjugate_base_of CHEBI:18237 [Term] id: CHEBI:29986 name: D-glutamate(1-) alt_id: CHEBI:12979 alt_id: CHEBI:21022 def: "An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group" [] synonym: "D-glutamic acid monoanion" RELATED [JCBN:] synonym: "D-glutamate(1-)" EXACT [JCBN:] synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-GLT "MetaCyc" xref: Beilstein:8319427 "Beilstein Registry Number" is_a: CHEBI:14321 relationship: is_enantiomer_of CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:29989 relationship: is_conjugate_base_of CHEBI:15966 [Term] id: CHEBI:49084 name: N-acyl-D-glutamates(1-) def: "An N-acyl-D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the amido group of any N-acyl-D-glutamic acid." [] synonym: "N-acyl-D-glutamate(1-)" RELATED [ChEBI:] synonym: "C6H7NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:29986 relationship: is_conjugate_acid_of CHEBI:17503 relationship: is_conjugate_base_of CHEBI:49085 is_a: CHEBI:59876 [Term] id: CHEBI:29985 name: L-glutamate(1-) alt_id: CHEBI:21301 alt_id: CHEBI:13107 def: "An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group" [] synonym: "L-glutamic acid monoanion" RELATED [JCBN:] synonym: "L-glutamate" RELATED [UniProt:] synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "L-glutamate" RELATED [ChEBI:] synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "L-glutamate(1-)" EXACT [JCBN:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:GLT "MetaCyc" xref: Gmelin:936654 "Gmelin Registry Number" xref: ChemIDplus:11070-68-1 "CAS Registry Number" is_a: CHEBI:14321 relationship: is_enantiomer_of CHEBI:29986 relationship: is_conjugate_acid_of CHEBI:29988 is_a: CHEBI:62031 relationship: is_conjugate_base_of CHEBI:16015 relationship: has_role CHEBI:24319 [Term] id: CHEBI:29083 name: N-methyl-L-glutamate(1-) alt_id: CHEBI:21754 alt_id: CHEBI:12517 alt_id: CHEBI:12605 def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid." [] synonym: "(2S)-2-(methylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate(1-)" EXACT [JCBN:] synonym: "N-methyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate" RELATED [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLBVNMSMFQMKEY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:16440 [Term] id: CHEBI:32810 name: 3-hydroxy-L-glutamate(1-) def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid." [] synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" RELATED [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:17652 relationship: is_conjugate_base_of CHEBI:32809 is_a: CHEBI:59814 [Term] id: CHEBI:21549 name: N-acetyl-L-glutamate(1-) def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid." [] synonym: "(2S)-2-(acetylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17533 relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:44337 is_a: CHEBI:59874 [Term] id: CHEBI:32812 name: 4-hydroxy-L-glutamate(1-) def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid" [] synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-4-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:16338 relationship: is_conjugate_base_of CHEBI:32811 is_a: CHEBI:59814 [Term] id: CHEBI:32484 name: glutamate residue synonym: "glutamate residue" EXACT [JCBN:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:14321 relationship: is_conjugate_base_of CHEBI:32483 is_a: CHEBI:35416 [Term] id: CHEBI:29973 name: L-glutamate residue synonym: "L-glutamate residue" EXACT [JCBN:] synonym: "Glu(-)" RELATED [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 is_a: CHEBI:32484 relationship: is_enantiomer_of CHEBI:29974 relationship: is_conjugate_base_of CHEBI:29972 [Term] id: CHEBI:29974 name: D-glutamate residue synonym: "D-Glu(-)" RELATED [ChEBI:] synonym: "D-glutamate residue" EXACT [JCBN:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32484 relationship: is_enantiomer_of CHEBI:29973 relationship: is_conjugate_base_of CHEBI:48096 [Term] id: CHEBI:64979 name: gammaGluCys(IAN)Glu(1-) synonym: "NC(CCC(=O)NC(CSC(C#N)c1c[nH]c2ccccc12)C(=O)NC(CCC(O)=O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIFUUCKOHMULOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 is_a: CHEBI:24828 is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:14321 relationship: has_functional_parent CHEBI:15356 relationship: has_functional_parent CHEBI:17566 relationship: has_functional_parent CHEBI:18237 relationship: is_conjugate_base_of CHEBI:64978 [Term] id: CHEBI:32508 name: glycinate def: "An alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group." [] synonym: "glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycine anion" RELATED [JCBN:] synonym: "H2N-CH2-COO(-)" RELATED [IUPAC:] synonym: "gly(-)" RELATED [IUPAC:] synonym: "aminoacetate" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:1852023 "Reaxys Registry Number" xref: Beilstein:1852023 "Beilstein Registry Number" xref: Gmelin:81890 "Gmelin Registry Number" xref: UM-BBD:c0559 "UM-BBD compID" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15428 [Term] id: CHEBI:368997 name: N-benzyloxycarbonylglycinate def: "The conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3." [] synonym: "Cbz-glycinate" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycinate anion" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycine" RELATED [UniProt:] synonym: "{[(benzyloxy)carbonyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Z-glycinate" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycinate(1-)" RELATED [ChEBI:] synonym: "C10H10NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:875455 "Gmelin Registry Number" xref: Beilstein:3970715 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16532 relationship: has_functional_parent CHEBI:32508 [Term] id: CHEBI:32504 name: phenylalaninate def: "An aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group." [] synonym: "phenylalanine anion" RELATED [JCBN:] synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329083 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28044 is_a: CHEBI:63473 [Term] id: CHEBI:32494 name: D-phenylalaninate def: "A phenylalaninate that has formula C9H10NO2." [] synonym: "D-phenylalanine anion" RELATED [JCBN:] synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:746993 "Gmelin Registry Number" xref: Beilstein:5740552 "Beilstein Registry Number" is_a: CHEBI:32504 relationship: is_enantiomer_of CHEBI:32486 relationship: is_conjugate_base_of CHEBI:16998 [Term] id: CHEBI:32486 name: L-phenylalaninate def: "An optically active form of phenylalaninate having L-configuration." [] synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "L-phenylalanine anion" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329084 "Gmelin Registry Number" xref: Reaxys:4136718 "Reaxys Registry Number" xref: CiteXplore:21956539 "PubMed citation" xref: Beilstein:4136718 "Beilstein Registry Number" is_a: CHEBI:32504 relationship: is_enantiomer_of CHEBI:32494 relationship: is_conjugate_base_of CHEBI:17295 is_a: CHEBI:59814 [Term] id: CHEBI:57702 name: N-acetyl-L-phenylalaninate def: "The conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3." [] synonym: "(2S)-2-acetamido-3-phenylpropanoate" RELATED [ChEBI:] synonym: "N-acetyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:331046 "Gmelin Registry Number" xref: Beilstein:4189895 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16259 is_a: CHEBI:59874 relationship: has_functional_parent CHEBI:32486 [Term] id: CHEBI:32529 name: histidinate(1-) def: "An alpha-amino-acid anion that has formula C6H8N3O2." [] synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "histidine anion" RELATED [JCBN:] synonym: "histidinate(1-)" EXACT [JCBN:] synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3959092 "Beilstein Registry Number" xref: Gmelin:364417 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:32530 relationship: is_conjugate_base_of CHEBI:27570 [Term] id: CHEBI:32523 name: D-histidinate(1-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "D-histidine monoanion" RELATED [JCBN:] synonym: "D-histidinate(1-)" EXACT [JCBN:] synonym: "hydrogen D-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:774476 "Gmelin Registry Number" xref: Beilstein:7251557 "Beilstein Registry Number" is_a: CHEBI:32529 relationship: is_enantiomer_of CHEBI:32510 relationship: is_conjugate_acid_of CHEBI:32524 relationship: is_conjugate_base_of CHEBI:27947 [Term] id: CHEBI:32510 name: L-histidinate(1-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "L-histidine monoanion" RELATED [JCBN:] synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinate(1-)" EXACT [JCBN:] synonym: "L-histidine anion" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328379 "Gmelin Registry Number" xref: Beilstein:5434027 "Beilstein Registry Number" is_a: CHEBI:32529 relationship: is_enantiomer_of CHEBI:32523 relationship: is_conjugate_acid_of CHEBI:32511 relationship: is_conjugate_base_of CHEBI:15971 [Term] id: CHEBI:32530 name: histidinate(2-) def: "An alpha-amino-acid anion that has formula C6H7N3O2." [] synonym: "histidinate(2-)" EXACT [JCBN:] synonym: "histidine dianion" RELATED [JCBN:] synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32529 [Term] id: CHEBI:32524 name: D-histidinate(2-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "D-histidine dianion" RELATED [JCBN:] synonym: "D-histidinate(2-)" EXACT [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-RXMQYKEDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:32530 relationship: is_enantiomer_of CHEBI:32511 relationship: is_conjugate_base_of CHEBI:32523 [Term] id: CHEBI:32511 name: L-histidinate(2-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "L-histidinate(2-)" EXACT [JCBN:] synonym: "L-histidine dianion" RELATED [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5436298 "Beilstein Registry Number" xref: Gmelin:364419 "Gmelin Registry Number" is_a: CHEBI:32530 relationship: is_enantiomer_of CHEBI:32524 relationship: is_conjugate_base_of CHEBI:32510 [Term] id: CHEBI:32563 name: lysinate def: "An alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group." [] synonym: "lysine anion" RELATED [JCBN:] synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "lys(-)" RELATED [IUPAC:] synonym: "2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:815095 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:25094 [Term] id: CHEBI:32556 name: D-lysinate def: "An optically active form of lysinate having D-configuration." [] synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "D-lysine anion" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1484324 "Gmelin Registry Number" is_a: CHEBI:32563 relationship: is_enantiomer_of CHEBI:32550 relationship: is_conjugate_base_of CHEBI:16855 [Term] id: CHEBI:32550 name: L-lysinate def: "An optically active form of lysinate having L-configuration." [] synonym: "L-lysine anion" RELATED [JCBN:] synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327969 "Gmelin Registry Number" xref: Reaxys:4383108 "Reaxys Registry Number" xref: Beilstein:4383108 "Beilstein Registry Number" is_a: CHEBI:32563 relationship: is_enantiomer_of CHEBI:32556 relationship: is_conjugate_base_of CHEBI:18019 is_a: CHEBI:59814 [Term] id: CHEBI:32727 name: tryptophanate def: "An alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group." [] synonym: "tryptophan anion" RELATED [JCBN:] synonym: "trp(-)" RELATED [IUPAC:] synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4144997 "Beilstein Registry Number" xref: Reaxys:4144998 "Reaxys Registry Number" xref: Gmelin:331342 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27897 [Term] id: CHEBI:32716 name: D-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "D-tryptophan anion" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:331344 "Gmelin Registry Number" xref: Beilstein:6847890 "Beilstein Registry Number" is_a: CHEBI:32727 relationship: is_enantiomer_of CHEBI:32702 relationship: is_conjugate_base_of CHEBI:16296 [Term] id: CHEBI:57877 name: N-acetyl-D-tryptophanate def: "The conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3." [] synonym: "N-acetyl-D-tryptophanate anion" RELATED [ChEBI:] synonym: "N-acetyl-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-tryptophanate(1-)" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H13N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5294452 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16734 is_a: CHEBI:59876 relationship: has_functional_parent CHEBI:32716 [Term] id: CHEBI:32702 name: L-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "L-tryptophan anion" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4144998 "Beilstein Registry Number" xref: Gmelin:331343 "Gmelin Registry Number" is_a: CHEBI:32727 relationship: is_enantiomer_of CHEBI:32716 relationship: is_conjugate_base_of CHEBI:16828 is_a: CHEBI:59814 [Term] id: CHEBI:32784 name: tyrosinate(1-) def: "An alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group." [] synonym: "tyrosine anion" RELATED [JCBN:] synonym: "tyrosinate(1-)" EXACT [JCBN:] synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3548387 "Beilstein Registry Number" xref: Gmelin:329372 "Gmelin Registry Number" xref: Beilstein:4139515 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:32785 relationship: is_conjugate_base_of CHEBI:18186 [Term] id: CHEBI:32773 name: D-tyrosinate(1-) def: "An optically active form of tyrosinate having D-configuration." [] synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosine monoanion" RELATED [JCBN:] synonym: "D-tyrosinate(1-)" EXACT [JCBN:] synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1484464 "Gmelin Registry Number" is_a: CHEBI:32784 relationship: is_enantiomer_of CHEBI:32760 relationship: is_conjugate_base_of CHEBI:28479 relationship: is_conjugate_acid_of CHEBI:32774 [Term] id: CHEBI:32760 name: L-tyrosinate(1-) def: "An optically active form of tyrosinate having L-configuration." [] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-tyrosinate(1-)" EXACT [JCBN:] synonym: "L-tyrosine monoanion" RELATED [JCBN:] synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329373 "Gmelin Registry Number" xref: Beilstein:4784244 "Beilstein Registry Number" is_a: CHEBI:32784 relationship: is_enantiomer_of CHEBI:32773 relationship: is_conjugate_base_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:32761 relationship: is_conjugate_base_of CHEBI:58315 is_a: CHEBI:59814 [Term] id: CHEBI:32785 name: tyrosinate(2-) def: "An alpha-amino-acid anion that has formula C9H9NO3." [] synonym: "tyrosinate(2-)" EXACT [JCBN:] synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine dianion" RELATED [JCBN:] synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32784 [Term] id: CHEBI:32774 name: D-tyrosinate(2-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosine dianion" RELATED [JCBN:] synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "D-tyrosinate(2-)" EXACT [JCBN:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:32785 relationship: is_conjugate_base_of CHEBI:32773 relationship: is_enantiomer_of CHEBI:32761 [Term] id: CHEBI:32761 name: L-tyrosinate(2-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "L-tyrosine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosinate(2-)" EXACT [JCBN:] synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:364975 "Gmelin Registry Number" xref: Beilstein:5339596 "Beilstein Registry Number" is_a: CHEBI:32785 relationship: is_enantiomer_of CHEBI:32774 relationship: is_conjugate_base_of CHEBI:32760 [Term] id: CHEBI:32859 name: valinate def: "A branched-chain amino-acid anion that has formula C5H10NO2." [] synonym: "2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "val(-)" RELATED [IUPAC:] synonym: "valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "valine anion" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49876 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27266 is_a: CHEBI:63471 [Term] id: CHEBI:32851 name: L-valinate def: "A valinate that has formula C5H10NO2." [] synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325409 "Gmelin Registry Number" xref: Beilstein:3933569 "Beilstein Registry Number" is_a: CHEBI:32859 relationship: is_conjugate_base_of CHEBI:16414 relationship: is_enantiomer_of CHEBI:32855 is_a: CHEBI:59814 [Term] id: CHEBI:32855 name: D-valinate def: "A valinate that has formula C5H10NO2." [] synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "D-valine anion" RELATED [JCBN:] synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325408 "Gmelin Registry Number" is_a: CHEBI:32859 relationship: is_enantiomer_of CHEBI:32851 relationship: is_conjugate_base_of CHEBI:27477 [Term] id: CHEBI:32832 name: threoninate synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "threonine anion" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:26986 [Term] id: CHEBI:32827 name: D-threoninate def: "A threoninate that has formula C4H8NO3." [] synonym: "D-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonine anion" RELATED [JCBN:] synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1006174 "Gmelin Registry Number" is_a: CHEBI:32832 relationship: is_enantiomer_of CHEBI:32820 relationship: is_conjugate_base_of CHEBI:16398 [Term] id: CHEBI:32820 name: L-threoninate def: "An L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group." [] synonym: "L-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonine anion" RELATED [JCBN:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4376295 "Reaxys Registry Number" xref: Gmelin:464365 "Gmelin Registry Number" xref: Beilstein:4376295 "Beilstein Registry Number" is_a: CHEBI:32832 relationship: is_enantiomer_of CHEBI:32827 relationship: is_conjugate_base_of CHEBI:16857 is_a: CHEBI:59814 [Term] id: CHEBI:32845 name: serinate def: "An alpha-amino-acid anion that has formula C3H6NO3." [] synonym: "serine anion" RELATED [JCBN:] synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324692 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17822 [Term] id: CHEBI:32840 name: D-serinate def: "A serinate that has formula C3H6NO3." [] synonym: "D-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "D-serine anion" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:745975 "Gmelin Registry Number" is_a: CHEBI:32845 relationship: is_conjugate_base_of CHEBI:16523 relationship: is_enantiomer_of CHEBI:32836 [Term] id: CHEBI:32836 name: L-serinate def: "A serinate that has formula C3H6NO3." [] synonym: "L-serine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4372751 "Beilstein Registry Number" xref: Gmelin:324693 "Gmelin Registry Number" is_a: CHEBI:32845 relationship: is_enantiomer_of CHEBI:32840 relationship: is_conjugate_base_of CHEBI:17115 is_a: CHEBI:59814 [Term] id: CHEBI:32695 name: argininate def: "An alpha-amino-acid anion that has formula C6H13N4O2." [] synonym: "arg(-)" RELATED [IUPAC:] synonym: "arginine anion" RELATED [JCBN:] synonym: "argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:603497 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:29016 [Term] id: CHEBI:32681 name: L-argininate def: "An L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group." [] synonym: "L-arginine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4745004 "Beilstein Registry Number" xref: Gmelin:329320 "Gmelin Registry Number" is_a: CHEBI:32695 relationship: is_conjugate_base_of CHEBI:16467 relationship: is_enantiomer_of CHEBI:32688 is_a: CHEBI:59814 [Term] id: CHEBI:32688 name: D-argininate def: "An argininate that has formula C6H13N4O2." [] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "D-arginine anion" RELATED [JCBN:] synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:32695 relationship: is_conjugate_base_of CHEBI:15816 relationship: is_enantiomer_of CHEBI:32681 [Term] id: CHEBI:32678 name: glutaminate def: "An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group." [] synonym: "gln(-)" RELATED [IUPAC:] synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "glutamine anion" RELATED [JCBN:] synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464703 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28300 [Term] id: CHEBI:32672 name: D-glutaminate def: "An optically active form of glutaminate having D-configuration." [] synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine anion" RELATED [JCBN:] synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1342585 "Gmelin Registry Number" is_a: CHEBI:32678 relationship: is_conjugate_base_of CHEBI:17061 relationship: is_enantiomer_of CHEBI:32665 [Term] id: CHEBI:32665 name: L-glutaminate def: "An optically active form of glutaminate having L-configuration." [] synonym: "(2S)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamine anion" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327924 "Gmelin Registry Number" is_a: CHEBI:32678 relationship: is_conjugate_base_of CHEBI:18050 relationship: is_enantiomer_of CHEBI:32672 is_a: CHEBI:59814 [Term] id: CHEBI:32660 name: asparaginate def: "An alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group." [] synonym: "asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine anion" RELATED [JCBN:] synonym: "asp(-)" RELATED [IUPAC:] synonym: "2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327370 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:22653 [Term] id: CHEBI:32656 name: D-asparaginate def: "An asparaginate that has formula C4H7N2O3." [] synonym: "D-asparagine anion" RELATED [JCBN:] synonym: "(2R)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533547 "Gmelin Registry Number" is_a: CHEBI:32660 relationship: is_conjugate_base_of CHEBI:28159 relationship: is_enantiomer_of CHEBI:32650 [Term] id: CHEBI:32650 name: L-asparaginate def: "An optically active form of asparaginate having L-configuration." [] synonym: "L-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "L-asparagine anion" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6115348 "Beilstein Registry Number" xref: Reaxys:6115348 "Reaxys Registry Number" xref: HMDB:HMDB00168 "HMDB" xref: Gmelin:327371 "Gmelin Registry Number" is_a: CHEBI:32660 relationship: is_conjugate_base_of CHEBI:17196 relationship: is_enantiomer_of CHEBI:32656 is_a: CHEBI:59814 [Term] id: CHEBI:32871 name: prolinate def: "An alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group." [] synonym: "prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "proline anion" RELATED [JCBN:] synonym: "pro(-)" RELATED [IUPAC:] synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:5387795 "Reaxys Registry Number" xref: Beilstein:5387795 "Beilstein Registry Number" xref: Gmelin:50151 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:26271 [Term] id: CHEBI:32867 name: D-prolinate def: "An optically active form of prolinate having D-configuration." [] synonym: "D-proline anion" RELATED [JCBN:] synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533350 "Gmelin Registry Number" is_a: CHEBI:32871 relationship: is_conjugate_base_of CHEBI:16313 relationship: is_enantiomer_of CHEBI:32862 [Term] id: CHEBI:32862 name: L-prolinate def: "An optically active form of prolinate having L-configuration." [] synonym: "(2S)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-proline anion" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4307988 "Beilstein Registry Number" xref: Gmelin:82610 "Gmelin Registry Number" xref: Reaxys:4307988 "Reaxys Registry Number" is_a: CHEBI:32871 relationship: is_enantiomer_of CHEBI:32867 relationship: is_conjugate_base_of CHEBI:17203 is_a: CHEBI:59814 [Term] id: CHEBI:58402 name: 5-oxo-L-prolinate def: "Conjugate base of 5-oxo-L-proline." [] synonym: "5-oxo-L-prolate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:675391 "Gmelin Registry Number" xref: Beilstein:4783230 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18183 relationship: has_functional_parent CHEBI:32862 is_a: CHEBI:59814 [Term] id: CHEBI:32627 name: leucinate def: "An alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group." [] synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "leu(-)" RELATED [IUPAC:] synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "leucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:101630 "Reaxys Registry Number" xref: Reaxys:5245805 "Reaxys Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:25017 is_a: CHEBI:63471 [Term] id: CHEBI:32623 name: D-leucinate def: "A leucinate that has formula C6H12NO2." [] synonym: "D-leucine anion" RELATED [JCBN:] synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533394 "Gmelin Registry Number" is_a: CHEBI:32627 relationship: is_conjugate_base_of CHEBI:28225 relationship: is_enantiomer_of CHEBI:32619 [Term] id: CHEBI:32619 name: L-leucinate def: "A leucinate that has formula C6H12NO2." [] synonym: "L-leucine anion" RELATED [JCBN:] synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326784 "Gmelin Registry Number" xref: Beilstein:3537983 "Beilstein Registry Number" is_a: CHEBI:32627 relationship: is_conjugate_base_of CHEBI:15603 relationship: is_enantiomer_of CHEBI:32623 is_a: CHEBI:59814 [Term] id: CHEBI:32612 name: isoleucinate def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ile(-)" RELATED [IUPAC:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "isoleucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:101585 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:24898 [Term] id: CHEBI:32608 name: D-isoleucinate def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "D-isoleucine anion" RELATED [JCBN:] synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:32612 relationship: is_conjugate_base_of CHEBI:27730 relationship: is_enantiomer_of CHEBI:32604 [Term] id: CHEBI:32604 name: L-isoleucinate def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2S,3S)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "L-isoleucine anion" RELATED [JCBN:] synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1064207 "Gmelin Registry Number" xref: Beilstein:4660432 "Beilstein Registry Number" is_a: CHEBI:32612 relationship: is_enantiomer_of CHEBI:32608 relationship: is_conjugate_base_of CHEBI:17191 is_a: CHEBI:59814 [Term] id: CHEBI:32752 name: selenocysteinate(1-) def: "An alpha-amino-acid anion that has formula C3H6NO2Se." [] synonym: "hydrogen selenocysteinate" RELATED [JCBN:] synonym: "selenocysteine monoanion" RELATED [JCBN:] synonym: "2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteinate(1-)" EXACT [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:9093 relationship: is_conjugate_acid_of CHEBI:32753 [Term] id: CHEBI:32747 name: D-selenocysteinate(1-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "D-selenocysteinate(1-)" EXACT [JCBN:] synonym: "(2S)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen D-selenocysteinate" RELATED [JCBN:] synonym: "D-selenocysteine monoanion" RELATED [ChEBI:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:32752 relationship: is_conjugate_base_of CHEBI:30001 relationship: is_enantiomer_of CHEBI:32742 relationship: is_conjugate_acid_of CHEBI:32750 [Term] id: CHEBI:32742 name: L-selenocysteinate(1-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "hydrogen L-selenocysteinate" RELATED [JCBN:] synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinate(1-)" EXACT [JCBN:] synonym: "L-selenocysteine monoanion" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:32752 relationship: is_conjugate_base_of CHEBI:16633 relationship: is_enantiomer_of CHEBI:32747 relationship: is_conjugate_acid_of CHEBI:32743 [Term] id: CHEBI:32753 name: selenocysteinate(2-) def: "An alpha-amino-acid anion that has formula C3H5NO2Se." [] synonym: "selenocysteinate(2-)" EXACT [JCBN:] synonym: "2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine dianion" RELATED [JCBN:] synonym: "selenocysteinate" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32752 [Term] id: CHEBI:32750 name: D-selenocysteinate(2-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] synonym: "D-selenocysteine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteinate(2-)" EXACT [JCBN:] synonym: "D-selenocysteinate" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:32753 relationship: is_conjugate_base_of CHEBI:32747 relationship: is_enantiomer_of CHEBI:32743 [Term] id: CHEBI:32743 name: L-selenocysteinate(2-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] synonym: "(2R)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinate" RELATED [JCBN:] synonym: "L-selenocysteinate(2-)" EXACT [JCBN:] synonym: "L-selenocysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5921924 "Beilstein Registry Number" is_a: CHEBI:32753 relationship: is_conjugate_base_of CHEBI:32742 relationship: is_enantiomer_of CHEBI:32750 [Term] id: CHEBI:46915 name: sarcosinate def: "An alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group." [] synonym: "sarcosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(methylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3536300 "Reaxys Registry Number" xref: Gmelin:81987 "Gmelin Registry Number" xref: Beilstein:3536300 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15611 [Term] id: CHEBI:29123 name: 2-acetamido-5-oxopentanoate def: "An alpha-amino-acid anion that has formula C7H10NO4." [] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-5-oxovalerate" RELATED [ChEBI:] synonym: "2-Acetamido-5-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C7H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16319 [Term] id: CHEBI:53128 name: Se-methylselenocysteinate def: "An alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:9068 [Term] id: CHEBI:53126 name: Se-methyl-L-selenocysteinate def: "An L-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2R)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 relationship: is_conjugate_base_of CHEBI:27812 relationship: is_enantiomer_of CHEBI:53129 [Term] id: CHEBI:53129 name: Se-methyl-D-selenocysteinate def: "A D-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 relationship: is_conjugate_base_of CHEBI:53125 relationship: is_enantiomer_of CHEBI:53126 [Term] id: CHEBI:58496 name: N-acetyl-D-amino acid anion def: "The conjugate base of an N-acetyl-D-amino acid." [] synonym: "N-acetyl-D-amino acid anions" RELATED [ChEBI:] synonym: "N-acetyl-D-amino carboxylate anions" RELATED [ChEBI:] synonym: "C4H5NO3R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:21501 is_a: CHEBI:33558 [Term] id: CHEBI:58865 name: N-carbamoyl-L-alpha-amino acid anion def: "The carboxylate anion of an N-carbamoyl-L-alpha-amino acid." [] synonym: "C3H4N2O3R" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:51353 is_a: CHEBI:33558 [Term] id: CHEBI:32814 name: N-carbamoyl-L-aspartate(2-) alt_id: CHEBI:21687 alt_id: CHEBI:12593 def: "An aspartic acid dianion with one of its amine hydrogens substituted with a carbamoyl group." [] synonym: "N-carbamoyl-L-aspartate dianion" RELATED [ChEBI:] synonym: "N-carbamoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ureidosuccinate" RELATED [HMDB:] synonym: "N-carbamoyl-L-aspartate" RELATED [ChEBI:] synonym: "C5H6N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:NCD "PDBeChem" xref: MetaCyc:CARBAMYUL-L-ASPARTATE "MetaCyc" xref: Reaxys:3671739 "Reaxys Registry Number" xref: DrugBank:DB04252 "DrugBank" xref: KEGG COMPOUND:C00438 "KEGG COMPOUND" xref: CiteXplore:21045288 "PubMed citation" xref: HMDB:HMDB00828 "HMDB" is_a: CHEBI:58865 relationship: is_conjugate_base_of CHEBI:15859 [Term] id: CHEBI:58947 name: N-acylhomoserinate def: "The anion formed by loss of a proton from the carboxy group of N-acylhomoserine." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCCC(NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:55414 [Term] id: CHEBI:58921 name: N-acyl-L-homoserinate def: "The L-stereoisomer of N-acylhomoserinate." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:55412 is_a: CHEBI:58947 [Term] id: CHEBI:58718 name: S-substituted N-acetyl-L-cysteinate def: "Anionic form of an S-substituted N-acetyl-L-cysteine arising from deprotonation of the carboxylic acid function." [] synonym: "an S-substituted N-acetyl-L-cysteine" RELATED [UniProt:] synonym: "S-substituted N-acetyl-L-cysteinates" RELATED [ChEBI:] synonym: "C5H7NO3SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:47911 is_a: CHEBI:33558 is_a: CHEBI:63470 [Term] id: CHEBI:57670 name: N-acylglycinate def: "The conjugate base of an N-acylglycine." [] synonym: "C3H3NO3R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16180 is_a: CHEBI:33558 [Term] id: CHEBI:59002 name: N-arachidonoylglycinate def: "Conjugate base of N-arachidonoylglycine." [] synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YLEARPUNMCCKMP-DOFZRALJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:58961 [Term] id: CHEBI:58236 name: N-feruloylglycinate def: "An N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3." [] synonym: "N-feruloylglycinate anion" RELATED [ChEBI:] synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-feruloylglycinate(1-)" RELATED [ChEBI:] synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)NCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:17691 [Term] id: CHEBI:29746 name: glycocholate alt_id: CHEBI:58235 alt_id: CHEBI:24377 alt_id: CHEBI:14345 def: "A steroid acid anion that is the conjugate base of glycocholic acid; major species at pH 7.3." [] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycocholate" EXACT [UniProt:] synonym: "C26H42NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3739464 "Reaxys Registry Number" xref: Beilstein:3739464 "Beilstein Registry Number" xref: ChEBI:C01921 "KEGG COMPOUND" is_a: CHEBI:50160 is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:17687 [Term] id: CHEBI:58514 name: N(2)-succinyl-L-ornithinate(1-) def: "Conjugate base of N(2)-succinyl-L-ornithine." [] synonym: "(2S)-5-ammonio-2-[(3-carboxylatopropanoyl)amino]pentanoate" RELATED [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27574 is_a: CHEBI:33558 [Term] id: CHEBI:58558 name: N-benzyloxycarbonyl-L-leucinate def: "Conjugate base of N-benzyloxycarbonyl-L-leucine." [] synonym: "N-benzyloxycarbonyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6132572 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28282 [Term] id: CHEBI:58572 name: N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate def: "Conjugate base of N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine." [] synonym: "N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24N3O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28496 [Term] id: CHEBI:57270 name: N,N-dihydroxy-L-tyrosinate def: "Conjugate base of N,N-dihydroxy-L-tyrosine." [] synonym: "N,N-dihydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO5" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPHSFUGCBGILSS-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12532 is_a: CHEBI:33558 [Term] id: CHEBI:58670 name: 4-oxoprolinate def: "Conjugate base of 4-oxoproline." [] synonym: "4-oxoprolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37011 is_a: CHEBI:33558 [Term] id: CHEBI:58724 name: threo-3-methyl-L-aspartate(1-) def: "Conjugate base of threo-3-methyl-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:47980 relationship: is_conjugate_acid_of CHEBI:16378 [Term] id: CHEBI:59258 name: N-hydroxy-alpha-amino-acid anion def: "An N-hydroxylated alpha-amino-acid anion." [] synonym: "N-hydroxy-alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:33558 [Term] id: CHEBI:58547 name: N-hydroxy-L-tyrosinate def: "Conjugate base of N-hydroxy-L-tyrosine." [] synonym: "N-hydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO4" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIUEVQJABPUIJ-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28089 is_a: CHEBI:59258 [Term] id: CHEBI:58726 name: N-hydroxy-L-phenylalaninate def: "Conjugate base of N-hydroxy-L-phenylalanine." [] synonym: "N-hydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPJSQTVPKSYCB-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47990 is_a: CHEBI:59258 [Term] id: CHEBI:58728 name: N-hydroxy-L-tryptophanate def: "Conjugate base of N-hydroxy-L-tryptophan." [] synonym: "N-hydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNBGTYVVHKDDFM-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47992 is_a: CHEBI:59258 [Term] id: CHEBI:58840 name: N-hydroxydihomomethioninate def: "Conjugate base of N-hydroxydihomomethionine." [] synonym: "N-hydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCJWADAPVIQJLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50758 is_a: CHEBI:59258 [Term] id: CHEBI:58841 name: N-hydroxytrihomomethioninate def: "Conjugate base of N-hydroxytrihomomethionine." [] synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCEAPZJPOHTKKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50761 is_a: CHEBI:59258 [Term] id: CHEBI:58842 name: N-hydroxytetrahomomethioninate def: "Conjugate base of N-hydroxytetrahomomethionine." [] synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCGAIDHWUSRHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50762 is_a: CHEBI:59258 [Term] id: CHEBI:58843 name: N-hydroxypentahomomethioninate def: "Conjugate base of N-hydroxypentahomomethionine." [] synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWLWTOLQTUIJL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50763 is_a: CHEBI:59258 [Term] id: CHEBI:58844 name: N-hydroxyhexahomomethioninate def: "Conjugate base of N-hydroxyhexahomomethionine." [] synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUVSLMOWLXLZEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50764 is_a: CHEBI:59258 [Term] id: CHEBI:59699 name: N,N-dihydroxy-alpha-amino-acid anion def: "An N,N-dihydroxylated alpha-amino-acid anion." [] synonym: "N,N-dihydroxy-alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:59258 [Term] id: CHEBI:58729 name: N,N-dihydroxy-L-tryptophanate def: "Conjugate base of N,N-dihydroxy-L-tryptophan." [] synonym: "N,N-dihydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJQZUQEYSGYFZ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47993 is_a: CHEBI:59699 [Term] id: CHEBI:58727 name: N,N-dihydroxy-L-phenylalaninate def: "Conjugate base of N,N-dihydroxy-L-phenylalanine." [] synonym: "N,N-dihydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBRDXGJPFCEFF-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47991 is_a: CHEBI:59699 [Term] id: CHEBI:58845 name: N,N-dihydroxyhexahomomethioninate def: "Conjugate base of N,N-dihydroxyhexahomomethionine." [] synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNSLELPGRITQOV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50765 is_a: CHEBI:59699 [Term] id: CHEBI:58846 name: N,N-dihydroxydihomomethioninate def: "Conjugate base of N,N-dihydroxydihomomethionine." [] synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUWOJKUKIVDGKY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50767 is_a: CHEBI:59699 [Term] id: CHEBI:58847 name: N,N-dihydroxytrihomomethioninate def: "Conjugate base of N,N-dihydroxytrihomomethionine." [] synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLLFERESQOVTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50768 is_a: CHEBI:59699 [Term] id: CHEBI:58848 name: N,N-dihydroxytetrahomomethioninate def: "Conjugate base of N,N-dihydroxytetrahomomethionine." [] synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMIHHOYYQXWVEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50769 is_a: CHEBI:59699 [Term] id: CHEBI:58849 name: N,N-dihydroxypentahomomethioninate def: "Conjugate base of N,N-dihydroxypentahomomethionine." [] synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBOHFDQFNREER-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50770 is_a: CHEBI:59699 [Term] id: CHEBI:58739 name: 2-aminobut-2-enoate alt_id: CHEBI:58740 def: "Conjugate base of 2-aminobut-2-enoic acid." [] synonym: "2-aminobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48305 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:48306 [Term] id: CHEBI:58748 name: N-iminiumylmethyl-L-aspartate def: "Conjugate base of N-formimidoyl-L-aspartic acid." [] synonym: "(2S)-2-[(iminiumylmethyl)amino]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48427 is_a: CHEBI:33558 [Term] id: CHEBI:58758 name: S-(hydroxymethyl)glutathione(1-) def: "Conjugate base of S-(hydroxymethyl)glutathione." [] synonym: "C11H18N3O7S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:48926 [Term] id: CHEBI:58733 name: 4-methylene-L-glutamate(1-) def: "Conjugate base of 4-methylene-L-glutamic acid." [] synonym: "(2S)-2-azaniumyl-4-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48031 relationship: is_conjugate_acid_of CHEBI:17299 is_a: CHEBI:33558 [Term] id: CHEBI:58672 name: L-2-aminoadipate(1-) def: "Conjugate base of L-2-aminoadipic acid." [] synonym: "L-2-aminoadipate" RELATED [UniProt:] synonym: "(2S)-2-azaniumylhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37023 relationship: is_conjugate_acid_of CHEBI:17082 is_a: CHEBI:33558 [Term] id: CHEBI:58765 name: N-acetyl-L-citrullinate def: "Conjugate base of N-acetyl-L-citrulline." [] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49002 is_a: CHEBI:33558 [Term] id: CHEBI:58782 name: D-dopachrome(1-) def: "Conjugate base of D-dopachrome." [] synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-dopachrome anion" RELATED [ChEBI:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49109 is_a: CHEBI:33558 [Term] id: CHEBI:40536 name: (S)-2-amino-6-boronohexanoate def: "L-Norleucinate substituted at C-6 with a borono group." [] synonym: "(2S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:] synonym: "6-(dihydroxyboryl)-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-borono-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13BNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCB(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKKMXCOJQIYAH-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:ABH "PDBeChem" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:40520 [Term] id: CHEBI:58799 name: (2S)-2-\{[(1R)-1-carboxylatoethyl]azaniumyl\}pentanoate def: "Conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid." [] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49259 is_a: CHEBI:33558 relationship: is_tautomer_of CHEBI:15602 [Term] id: CHEBI:58800 name: 4-(L-gamma-glutamylamino)butanoate def: "Conjugate base of 4-(L-gamma-glutamylamino)butanoic acid." [] synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropyl)carbamoyl]butanoate" RELATED [ChEBI:] synonym: "N(5)-(3-carboxylatopropyl)-L-glutamine" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49260 is_a: CHEBI:33558 [Term] id: CHEBI:58825 name: (R)-beta-alanopine(1-) def: "Conjugate base of (R)-beta-alanopine." [] synonym: "(R)-beta-alanopine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-carboxylatoethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "(2R)-2-[(2-carboxylatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50531 is_a: CHEBI:33558 [Term] id: CHEBI:58879 name: N-acetylphosphinatothricinate(2-) def: "Dianion of N-acetylphosphinothricin arsing from deprotonation of carboxylic acid and phosphinate functions." [] synonym: "2-acetamido-4-(methylphosphinato)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12NO5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCP(C)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVQOWUYAAWBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52057 is_a: CHEBI:33558 [Term] id: CHEBI:57495 name: 2-aminomuconate 6-semialdehyde(1-) def: "Conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function." [] synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C/C=C(/N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10157394 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15745 is_a: CHEBI:33558 [Term] id: CHEBI:57506 name: 3,5-diiodo-L-tyrosinate(1-) def: "Conjugate base of 3,5-diiodo-L-tyrosine." [] synonym: "(2S)-2-ammonio-3-(3,5-diiodo-4-oxidophenyl)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8I2NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15768 is_a: CHEBI:33558 [Term] id: CHEBI:57509 name: L-dopachromate def: "Conjugate base of L-dopachrome." [] synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15772 is_a: CHEBI:33558 [Term] id: CHEBI:57519 name: alpha,beta-didehydrotryptophanate(1-) def: "Conjugate base of alpha,beta-didehydrotryptophan." [] synonym: "alpha,beta-didehydrotryptophanate cation" RELATED [ChEBI:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)acrylate" RELATED [ChEBI:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9N2O2" RELATED FORMULA [ChEBI:] synonym: "N\\C(=C/c1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p-1/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAJMKJPBQFASJ-UITAMQMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15802 [Term] id: CHEBI:58905 name: S-sulfanylglutathionate(1-) def: "Conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group." [] synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-disulfanyl-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-4-{[(1R)-1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl]carbamoyl}butanoate" RELATED [ChEBI:] synonym: "C10H16N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBOLVLBSUGJHGB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52857 is_a: CHEBI:33558 [Term] id: CHEBI:59814 name: L-alpha-amino acid anion def: "Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "L-alpha-amino carboxylate" RELATED [ChEBI:] synonym: "C2H3NO2R" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15705 [Term] id: CHEBI:15877 name: L-lupinate alt_id: CHEBI:14535 alt_id: CHEBI:25082 def: "A L-alpha-amino acid anion that has formula C13H17N6O3." [] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate" RELATED [ChEBI:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate" RELATED [ChEBI:] synonym: "lupinate" RELATED [UniProt:] synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01513 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:6572 relationship: is_conjugate_base_of CHEBI:58927 is_a: CHEBI:59814 [Term] id: CHEBI:59874 name: N-acyl-L-alpha-amino acid anion def: "The conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "N-acyl-L-alpha-amino acid(1-)" RELATED [ChEBI:] synonym: "N-acyl-L-amino acid" RELATED [UniProt:] synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]([*])NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:48927 is_a: CHEBI:33558 relationship: has_functional_parent CHEBI:59814 [Term] id: CHEBI:57772 name: N-acetyl-L-histidinate def: "The conjugate base of N-acetyl-L-histidine; major species at pH 7.3." [] synonym: "N(2)-acetyl-L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-histidinate anion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate" RELATED [ChEBI:] synonym: "C8H10N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:16437 [Term] id: CHEBI:57809 name: N-formyl-L-methioninate def: "The conjugate base of N-formyl-L-methionine; major species at pH 7.3." [] synonym: "N-formyl-L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methioninate(1-)" RELATED [ChEBI:] synonym: "N-formyl-L-methioninate anion" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCSC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16552 is_a: CHEBI:59874 [Term] id: CHEBI:58087 name: N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-) def: "Dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3." [] synonym: "N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:] synonym: "(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXUWZBUPATPBR-BQBZGAKWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17279 is_a: CHEBI:59874 [Term] id: CHEBI:58154 name: N-(2,3-dihydroxybenzoyl)-L-serinate def: "The conjugate base of N-(2,3-dihydroxybenzoyl)-L-serine; major species at pH 7.3." [] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate(1-)" RELATED [ChEBI:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate anion" RELATED [ChEBI:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17455 [Term] id: CHEBI:58241 name: N(2)-(3-carboxylatopropionyl)-L-arginine(1-) def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine anion" RELATED [ChEBI:] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine" RELATED [ChEBI:] synonym: "C10H17N4O5" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOXFSXIFQOWTD-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17705 [Term] id: CHEBI:58270 name: N-acetyl-L-leucinate def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3." [] synonym: "N-acetyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-leucinate anion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-4-methylpentanoate" RELATED [IUPAC:] synonym: "N-acetyl-L-leucinate(1-)" RELATED [ChEBI:] synonym: "C8H14NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665560 "Reaxys Registry Number" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17786 [Term] id: CHEBI:58310 name: N(2)-phenylacetyl-L-glutaminate def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3." [] synonym: "N(2)-phenylacetyl-L-glutaminate anion" RELATED [ChEBI:] synonym: "N(2)-(phenylacetyl)-L-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-amino-5-oxo-2-[(phenylacetyl)amino]pentanoate" RELATED [IUPAC:] synonym: "N(2)-phenylacetyl-L-glutaminate(1-)" RELATED [ChEBI:] synonym: "C13H15N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17884 is_a: CHEBI:59874 [Term] id: CHEBI:61511 name: N-acetyl-L-2-aminoadipate semialdehyde def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate semialdehyde" EXACT [UniProt:] synonym: "N(2)-acetyl-L-aminoadipate semialdehyde" RELATED [SUBMITTER:] synonym: "N(2)-acetyl-alpha-aminoadipate semialdehyde" RELATED [SUBMITTER:] synonym: "(2S)-2-acetamido-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRVYRJLIQHSUOQ-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N-ACETYL-AAA-SEMIALDEHYDE "MetaCyc" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:61515 [Term] id: CHEBI:61510 name: N-acetyl-L-2-aminoadipate 6-phosphate(3-) def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate 6-phosphate" RELATED [UniProt:] synonym: "N(2)-acetyl-L-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:] synonym: "N(2)-acetyl-alpha-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:] synonym: "(2S)-2-acetamido-6-oxo-6-(phosphonatooxy)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-2-aminoadipate 6-phosphate trianion" RELATED [ChEBI:] synonym: "C8H11NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSQUJRWIOUMROC-LURJTMIESA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N2ACETYL-ALPHA-NP "MetaCyc" relationship: is_conjugate_base_of CHEBI:31887 is_a: CHEBI:59874 is_a: CHEBI:58945 [Term] id: CHEBI:61889 name: N(alpha)-acetyl-L-argininate def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3." [] synonym: "N(2)-acetyl-L-argininate anion" RELATED [ChEBI:] synonym: "N(alpha)-acetyl-L-argininate(1-)" RELATED [ChEBI:] synonym: "N(alpha)-acetyl-L-argininate anion" RELATED [ChEBI:] synonym: "N(2)-acetyl-L-argininate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-carbamimidamidopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-argininate" RELATED [ChEBI:] synonym: "C8H15N4O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:40521 [Term] id: CHEBI:57779 name: tauropinate(1-) def: "Conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3." [] synonym: "tauropinate anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-sulfonatoethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "tauropine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-sulfonatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO5S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYQDLYSULDZSO-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16461 is_a: CHEBI:59814 is_a: CHEBI:33554 [Term] id: CHEBI:57954 name: 3-cyano-L-alaninate def: "The conjugate base of 3-cyano-L-alanine; major species at pH 7.3." [] synonym: "3-cyano-L-alaninate anion" RELATED [ChEBI:] synonym: "3-cyano-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cyano-L-alaninate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-cyanopropanoate" RELATED [IUPAC:] synonym: "C4H5N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC#N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRLWGXPSRYJDZ-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:16934 [Term] id: CHEBI:224037 name: 3-sulfinato-L-alaninate(2-) def: "Dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups." [] synonym: "3-sulfinato-L-alaninate dianion" RELATED [ChEBI:] synonym: "3-sulfinato-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfinatopropanoate" RELATED [IUPAC:] synonym: "C3H5NO4S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59814 is_a: CHEBI:22319 relationship: is_conjugate_base_of CHEBI:16345 relationship: is_conjugate_base_of CHEBI:61085 [Term] id: CHEBI:58005 name: N-amidino-L-aspartate(1-) def: "Conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3." [] synonym: "(2S)-2-{[amino(iminio)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N3O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17072 is_a: CHEBI:59814 [Term] id: CHEBI:58090 name: L-cysteate(1-) def: "Conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-cysteate" RELATED [ChEBI:] synonym: "L-cysteate anion" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-sulfonatopropanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO5S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:L-CYSTEATE "MetaCyc" relationship: is_conjugate_base_of CHEBI:17285 is_a: CHEBI:59814 [Term] id: CHEBI:61392 name: fructoselysine 6-phosphate(1-) def: "An L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "fructose L-lysine-6-phosphate" RELATED [SUBMITTER:] synonym: "(2S)-2-ammonio-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]ammonio}hexanoate" RELATED [IUPAC:] synonym: "fructosyllysine 6-phosphate(1-)" RELATED [SUBMITTER:] synonym: "fructoselysine-6-phosphate" RELATED [UniProt:] synonym: "C12H24N2O10P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICZRZZPXBCXCE-AYHFEMFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:61437 [Term] id: CHEBI:63072 name: L-homocysteinate def: "An L-alpha-amino acid anion that is the conjugate base of L-homocysteine." [] synonym: "L-homocysteate" RELATED [MetaCyc:] synonym: "(2S)-2-amino-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-homocysteinate anion" RELATED [ChEBI:] synonym: "L-homocysteinate(1-)" RELATED [ChEBI:] synonym: "C4H8NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:L-HOMOCYSTEATE "MetaCyc" xref: Reaxys:6965804 "Reaxys Registry Number" is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:17588 [Term] id: CHEBI:62981 name: 4-hydroxy-L-prolinate def: "The L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6." [] synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-L-proline anion" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CN[C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1/t3?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4742919 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18240 is_a: CHEBI:59814 is_a: CHEBI:62978 [Term] id: CHEBI:63163 name: L-cystine anion def: "The L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4." [] synonym: "L-cystine dianion" RELATED [ChEBI:] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O4S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:6116766 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:16283 is_a: CHEBI:59814 [Term] id: CHEBI:64772 name: N-carbamoyl-L-cysteinate(1-) def: "The L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3." [] synonym: "N-carbamoyl-L-cysteine" RELATED [UniProt:] synonym: "(2R)-2-(carbamoylamino)-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APFSAMXTZRYBKF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22350333 "PubMed citation" is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:64855 [Term] id: CHEBI:57606 name: 5-oxoprolinate def: "The conjugate base of 5-oxoproline." [] synonym: "5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxopyrrolidine-2-carboxylate" RELATED [ChEBI:] synonym: "5-oxoprolinate anion" RELATED [ChEBI:] synonym: "Pyroglutamate" RELATED [KEGG COMPOUND:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4135383 "Beilstein Registry Number" xref: Gmelin:327019 "Gmelin Registry Number" xref: MetaCyc:5-OXOPROLINE "MetaCyc" xref: KEGG COMPOUND:C01879 "KEGG COMPOUND" xref: HMDB:HMDB00267 "HMDB" relationship: is_conjugate_base_of CHEBI:16010 is_a: CHEBI:33558 [Term] id: CHEBI:59876 name: N-acyl-D-alpha-amino acid anion def: "The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "a N-acyl-D-amino acid" RELATED [UniProt:] synonym: "N-acyl-D-alpha-amino acid(1-)" RELATED [ChEBI:] synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]([*])NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15778 is_a: CHEBI:33558 [Term] id: CHEBI:60058 name: S-acylglutathionate(1-) def: "Conjugate base of S-acylglutathionate having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "S-acylglutathione" RELATED [UniProt:] synonym: "S-acylglutathionate anion" RELATED [ChEBI:] synonym: "C11H15N3O7SR" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18126 [Term] id: CHEBI:58477 name: N(omega)-phosphonato-L-arginine def: "Conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens." [] synonym: "(2S)-2-ammonio-5-{[iminio(phosphonatoamino)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O5P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTIOCVIZPCTGO-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18412 is_a: CHEBI:33558 [Term] id: CHEBI:57758 name: N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) def: "The conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate" RELATED [ChemIDplus:] synonym: "(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate" RELATED [ChEBI:] synonym: "C5H7N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16399 is_a: CHEBI:33558 [Term] id: CHEBI:57773 name: N-(carboxylatomethyl)-D-alanine def: "The conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3." [] synonym: "N-(carboxylatomethyl)-D-alanine(1-)" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatomethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carboxylatomethyl)-D-alanine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatomethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYUPSBLFPTWJLC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16439 is_a: CHEBI:33558 [Term] id: CHEBI:57936 name: N-acetyl-L-gamma-glutamyl phosphate(3-) def: "Trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3." [] synonym: "N-acetyl-L-gamma-glutamyl phosphate trianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCVIHFVSXHOPSW-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16878 is_a: CHEBI:58945 is_a: CHEBI:33558 [Term] id: CHEBI:57948 name: 5-oxo-D-prolinate def: "The conjugate base of 5-oxo-D-proline; major species at pH 7.3." [] synonym: "5-oxo-D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-prolinate(1-)" RELATED [ChEBI:] synonym: "(2R)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-prolinate anion" RELATED [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16924 is_a: CHEBI:33558 [Term] id: CHEBI:606565 name: N-benzoylglycinate alt_id: CHEBI:24594 def: "The conjugate base of N-benzoylglycine; major species at pH 7.3." [] synonym: "N-benzoylglycine" RELATED [UniProt:] synonym: "(benzoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "hippurate" RELATED [ChEBI:] synonym: "2-benzamidoacetate" RELATED [ChEBI:] synonym: "N-benzoylglycinate(1-)" RELATED [ChEBI:] synonym: "N-benzoylglycinate anion" RELATED [ChEBI:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:22153801 "PubMed citation" xref: Gmelin:329632 "Gmelin Registry Number" xref: Reaxys:3610359 "Reaxys Registry Number" xref: Beilstein:3610359 "Beilstein Registry Number" xref: MetaCyc:CPD-425 "MetaCyc" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18089 [Term] id: CHEBI:58020 name: 2-aminoacrylate def: "The conjugate base of 2-aminoacrylic acid; major species at pH 7.3." [] synonym: "2-aminoprop-2-enoate(1-)" RELATED [ChEBI:] synonym: "2-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoacrylate anion" RELATED [ChEBI:] synonym: "2-aminoprop-2-enoate anion" RELATED [ChEBI:] synonym: "alpha,beta-didehydroalaninate" RELATED [ChEBI:] synonym: "2-aminoacrylate(1-)" RELATED [ChEBI:] synonym: "2,3-didehydroalaninate" RELATED [ChEBI:] synonym: "C3H4NO2" RELATED FORMULA [ChEBI:] synonym: "NC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17123 is_a: CHEBI:33558 [Term] id: CHEBI:58074 name: D-nopalinate(1-) def: "Conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3." [] synonym: "D-nopalinate" RELATED [ChEBI:] synonym: "D-nopalinate anion" RELATED [ChEBI:] synonym: "(2R)-2-{[(1S)-4-{[amino(iminio)methyl]amino}-1-carboxylatobutyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N4O6" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKYZBGVKHTLTN-NKWVEPMBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17249 [Term] id: CHEBI:58077 name: bis-gamma-glutamylcystinate(2-) def: "Dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3." [] synonym: "bis-gamma-glutamylcystinate dianion" RELATED [ChEBI:] synonym: "5,5'-{disulfanediylbis[(1-carboxylatoethane-2,1-diyl)imino]}bis(2-aazaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N4O10S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GOZJYXJJQVGDOJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17257 [Term] id: CHEBI:58220 name: N-adenylyl-L-phenylalanate(2-) def: "A doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3." [] synonym: "N-adenylyl-L-phenylalanate" RELATED [ChEBI:] synonym: "5'-O-({[(1S)-1-carboxylato-2-phenylethyl]amino}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-adenylyl-L-phenylalanate(2-)" EXACT [ChEBI:] synonym: "C19H21N6O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCQKAQOLIIWJO-URQYDQELSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17648 [Term] id: CHEBI:58227 name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) def: "An alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3." [] synonym: "(2E,4Z,7S)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate" RELATED [IUPAC:] synonym: "5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:] synonym: "(2E,4Z,7S)-7-azaniumyl-5-formyl-2-hydroxyocta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C\\C(C=O)=C\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPFPZKGGMKELA-WEBQFGJISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17671 [Term] id: CHEBI:58244 name: nocardicin A(1-) def: "An alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group." [] synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nocardicin A anion" RELATED [ChEBI:] synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-UPSUJEDGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17711 is_a: CHEBI:33558 [Term] id: CHEBI:58356 name: N-phosphonato-L-lombricine(2-) def: "An alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3." [] synonym: "N-phosphonato-L-lombricine dianion" RELATED [ChEBI:] synonym: "(11S)-11-azaniumyl-3-iminio-1,1,8-trioxido-7,9-dioxa-2,4-diaza-1,8-diphosphadodecan-12-oate 1,8-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phosphonato-L-lombricine" RELATED [ChEBI:] synonym: "C6H14N4O9P2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18039 is_a: CHEBI:33558 is_a: CHEBI:58945 [Term] id: CHEBI:60895 name: D-alpha-amino acid anion def: "Any alpha-amino acid anion in which the parent amino acid has D-configuration." [] synonym: "D-alpha-amino carboxylate" RELATED [ChEBI:] synonym: "D-alpha-amino acid anions" RELATED [ChEBI:] synonym: "C2H3NO2R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16733 [Term] id: CHEBI:61085 name: 3-sulfino-L-alanine(1-) def: "An alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-cysteine sulfinate" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-sulfinatopropanoate" RELATED [ChEBI:] synonym: "3-sulfino-L-alanine" RELATED [UniProt:] synonym: "(2R)-2-azaniumyl-3-sulfinatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO4S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3-SULFINOALANINE "MetaCyc" relationship: is_conjugate_base_of CHEBI:16345 relationship: is_conjugate_acid_of CHEBI:224037 is_a: CHEBI:33558 [Term] id: CHEBI:61974 name: 3-sulfino-L-alanine(1-) residue def: "An alpha-amino-acid residue anion derived from 3-sulfino-L-alanine(1-)." [] synonym: "3-sulfino-L-alanine residue" RELATED [UniProt:] synonym: "C3H4NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_substituent_group_from CHEBI:61085 relationship: is_conjugate_base_of CHEBI:61967 [Term] id: CHEBI:61887 name: N-acetylglycinate def: "An alpha-amino-acid anion arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3." [] synonym: "N-acetylglycinate anion" RELATED [ChEBI:] synonym: "acetylaminoacetate" RELATED [ChEBI:] synonym: "acetamidoacetate" RELATED [ChEBI:] synonym: "N-acetylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylglycinate(1-)" RELATED [ChEBI:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:15188038 "PubMed citation" xref: Reaxys:3904277 "Reaxys Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:40410 [Term] id: CHEBI:62225 name: S-sulfo-L-cysteinate(1-) def: "An alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3." [] synonym: "(2R)-2-azaniumyl-3-(sulfonatosulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-sulfo-L-cysteine(1-)" RELATED [ChEBI:] synonym: "S-sulfo-L-cysteine" RELATED [UniProt:] synonym: "(R)-2-amino-3-(sulfothio)propanoate" RELATED [SUBMITTER:] synonym: "S-sulfo-L-cysteinate" RELATED [ChEBI:] synonym: "S-sulfo-L-cysteinate anion" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-(sulfonatosulfanyl)propanoate" RELATED [IUPAC:] synonym: "C3H6NO5S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:SULFO-CYSTEINE "MetaCyc" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27891 [Term] id: CHEBI:62542 name: N-acetylmuramoyl-L-alaninate def: "The alpha-amino-acid anion formed by loss of a proton from the carboxy group of N-acetylmuramoyl-L-alanine; principal microspecies at pH 7.3." [] synonym: "2-acetamido-3-O-[(2R)-1-{[(1S)-1-carboxylatoethyl]amino}-1-oxopropan-2-yl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-muramoyl-L-alanine(1-)" RELATED [SUBMITTER:] synonym: "N-acetylmuramoyl-L-alaninate" EXACT [UniProt:] synonym: "C14H23N2O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMUIFDBEVJCQA-GFBFODDVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28920 is_a: CHEBI:33558 [Term] id: CHEBI:55393 name: (S)-piperazine-2-carboxylate def: "An alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid." [] synonym: "(2S)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55392 relationship: is_enantiomer_of CHEBI:55358 relationship: is_conjugate_base_of CHEBI:58920 is_a: CHEBI:33558 [Term] id: CHEBI:62936 name: homomethioninate def: "The alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group." [] synonym: "2-amino-5-(methylsulfanyl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methylsulfanyl)norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "homomethionine anion" RELATED [ChEBI:] synonym: "C6H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50707 is_a: CHEBI:33558 is_a: CHEBI:63470 [Term] id: CHEBI:62980 name: homoserinate def: "An alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine." [] synonym: "2-amino-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-hydroxybutyrate" RELATED [ChEBI:] synonym: "homoserine(1-)" RELATED [ChEBI:] synonym: "homoserine anion" RELATED [ChEBI:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CCO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:30653 [Term] id: CHEBI:62978 name: 4-hydroxyprolinate def: "The alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline." [] synonym: "hydroxyprolinate" RELATED [ChEBI:] synonym: "4-hydroxyproline anion" RELATED [ChEBI:] synonym: "4-hydroxypyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyproline anion" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CNC(C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:20392 [Term] id: CHEBI:62979 name: 5-hydroxylysinate def: "The alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine." [] synonym: "2,6-diamino-5-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxylysinate" RELATED [ChEBI:] synonym: "C6H13N2O3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:60175 [Term] id: CHEBI:63477 name: iodothyroninate def: "An iodothyronine whose alpha carboxylic acid group of the tyrosine is ionized (not protonated)." [] synonym: "iodothyroninates" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:24864 is_a: CHEBI:33558 [Term] id: CHEBI:64178 name: (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-) def: "A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3." [] synonym: "(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate" RELATED [UniProt:] synonym: "(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-O-phosphonato-L-homoserinate" RELATED [ChEBI:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-VKHMYHEASA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE "MetaCyc" is_a: CHEBI:58945 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:64186 [Term] id: CHEBI:64703 name: p-aminohippurate def: "An alpha-amino-acid anion that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group." [] synonym: "4-aminohippurate" RELATED [ChEBI:] synonym: "para-Aminohippurate" RELATED [HMDB:] synonym: "Aminohippurate" RELATED [HMDB:] synonym: "N-(p-Aminobenzoyl)aminoacetate" RELATED [HMDB:] synonym: "4-aminohippurate(1-)" RELATED [ChEBI:] synonym: "[(4-aminobenzoyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N2O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21749320 "PubMed citation" xref: CiteXplore:21697612 "PubMed citation" xref: Reaxys:5953141 "Reaxys Registry Number" xref: CiteXplore:22108572 "PubMed citation" xref: CiteXplore:21690200 "PubMed citation" xref: CiteXplore:22552935 "PubMed citation" xref: HMDB:HMDB01867 "HMDB" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:104011 [Term] id: CHEBI:13941 name: carbamate def: "An amino-acid anion that has formula CH2NO2." [] synonym: "Karbamat" RELATED [ChEBI:] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Carbamat" RELATED [ChEBI:] synonym: "carbamate" EXACT [UniProt:] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamate ion" RELATED [ChemIDplus:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] synonym: "NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-11-4 "CAS Registry Number" xref: Beilstein:3903503 "Beilstein Registry Number" xref: Gmelin:239604 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28616 is_a: CHEBI:37022 [Term] id: CHEBI:49095 name: beta-amino-acid anion is_a: CHEBI:37022 [Term] id: CHEBI:49096 name: 3-aminoisobutyrate def: "A beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group." [] synonym: "3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17190852 "PubMed citation" is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:27389 relationship: has_role CHEBI:26619 [Term] id: CHEBI:18188 name: (S)-3-aminoisobutyrate alt_id: CHEBI:41058 alt_id: CHEBI:11043 alt_id: CHEBI:18745 alt_id: CHEBI:6167 alt_id: CHEBI:390 def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "L-3-aminoisobutyrate" RELATED [ChEBI:] synonym: "(S)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "BETA-AMINO ISOBUTYRATE" RELATED [PDBeChem:] synonym: "L-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:BIB "PDBeChem" xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:33094 is_a: CHEBI:49096 relationship: is_enantiomer_of CHEBI:49097 [Term] id: CHEBI:49097 name: (R)-3-aminoisobutyrate def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "(R)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49096 relationship: is_enantiomer_of CHEBI:18188 relationship: is_conjugate_base_of CHEBI:16320 [Term] id: CHEBI:49102 name: malonamate def: "A beta-amino-acid anion that has formula C3H4NO3." [] synonym: "3-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:43991 [Term] id: CHEBI:57857 name: N-acetyl-beta-alaninate def: "Conjugate base of N-acetyl-beta-alanine; major species at pH 7.3." [] synonym: "N-acetyl-beta-alaninate(1-)" RELATED [ChEBI:] synonym: "3-acetamidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-alaninate anion" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 relationship: is_tautomer_of CHEBI:16682 [Term] id: CHEBI:63070 name: beta-alaninate def: "A beta-amino-acid anion that is the conjugate base of beta-alanine." [] synonym: "beta-alaninate anion" RELATED [ChEBI:] synonym: "beta-alaninate(1-)" RELATED [ChEBI:] synonym: "3-aminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3536336 "Reaxys Registry Number" is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:16958 [Term] id: CHEBI:57415 name: N-(carboxylatoaminomethyl)urea def: "Conjugate base of N-(carboxyaminomethyl)urea." [] synonym: "(carbamoylamino)methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCNC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEQOQFYJHRGZCD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15569 is_a: CHEBI:37022 [Term] id: CHEBI:57808 name: xanthommatin(1-) def: "Conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3." [] synonym: "xanthommatin anion" RELATED [ChEBI:] synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12N3O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLAHWTNCEYYDRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37022 relationship: is_conjugate_base_of CHEBI:16550 [Term] id: CHEBI:63470 name: sulfur-containing amino-acid anion def: "A sulfur-containing amino acid whose alpha-carboxylic acid group is ionized (not protonated)." [] synonym: "sulfur-containing amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:37022 relationship: is_conjugate_base_of CHEBI:26834 [Term] id: CHEBI:63471 name: branched-chain amino-acid anion def: "A branched-chain amino acid whose alpha-carboxylic acid group is ionized (not protonated)." [] synonym: "branched-chain amino-acid anions" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:22918 is_a: CHEBI:37022 [Term] id: CHEBI:63473 name: aromatic amino-acid anion def: "An aromatic amino acid whose alpha-carboxylic acid group is ionized (non-protonated)." [] synonym: "aromatic amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:37022 relationship: is_conjugate_base_of CHEBI:33856 [Term] id: CHEBI:63790 name: glyco-amino-acid anion def: "The amino-acid anion formed by proton loss from the carboxylic acid function of a glyco-amino acid." [] synonym: "glyco-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:37022 relationship: is_conjugate_base_of CHEBI:35258 [Term] id: CHEBI:63523 name: fructosyllysinate def: "The glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine." [] synonym: "fructosyllysine anion" RELATED [SUBMITTER:] synonym: "C12H23N2O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p-1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-AYHFEMFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:63790 relationship: is_conjugate_base_of CHEBI:24109 [Term] id: CHEBI:37159 name: bromocarboxylic acid anion is_a: CHEBI:37141 is_a: CHEBI:29067 [Term] id: CHEBI:38411 name: chlorocarboxylic acid anion synonym: "chlorocarboxylic acid anions" RELATED [ChEBI:] synonym: "chlorocarboxylic acid anion" EXACT [ChEBI:] is_a: CHEBI:29067 is_a: CHEBI:36683 [Term] id: CHEBI:38424 name: dichloromuconate(2-) synonym: "dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromuconate" RELATED [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38411 [Term] id: CHEBI:38412 name: 2,4-dichloromuconate(2-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloromuconate" RELATED [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38424 [Term] id: CHEBI:38425 name: 2,5-dichloromuconate(2-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "2,5-dichloromuconate" RELATED [ChEBI:] synonym: "2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38424 [Term] id: CHEBI:38427 name: 2,3,5-trichloro-cis,cis-muconate(1-) synonym: "hydrogen (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38411 relationship: is_conjugate_acid_of CHEBI:19298 relationship: is_conjugate_base_of CHEBI:31069 [Term] id: CHEBI:38426 name: (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] synonym: "(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:36531 [Term] id: CHEBI:38442 name: tetrachloromuconate(2-) def: "A chlorocarboxylic acid anion that has formula C6Cl4O4." [] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioate" RELATED [ChEBI:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:38437 [Term] id: CHEBI:38441 name: tetrachloro-cis,cis-muconate(2-) def: "A tetrachloromuconate(2-) that has formula C6Cl4O4." [] synonym: "tetrachloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-CCAGOZQPSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0736 "UM-BBD compID" is_a: CHEBI:38442 relationship: is_conjugate_base_of CHEBI:26887 [Term] id: CHEBI:38716 name: carboxylic acid dianion def: "Any dianion containing at least one carboxy group." [] synonym: "carboxylic acid dianions" RELATED [ChEBI:] synonym: "carboxylic acid dianion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:51029 name: nedocromil(2-) def: "A carboxylic acid dianion that has formula C19H15NO7." [] synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15NO7" RELATED FORMULA [ChEBI:] synonym: "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4829839 "Beilstein Registry Number" is_a: CHEBI:38716 relationship: is_conjugate_base_of CHEBI:7492 [Term] id: CHEBI:59433 name: 2-phospho-L-lactate def: "The dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid." [] synonym: "2-phospho-L-lactate(2-)" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate(2-)" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate dianion" RELATED [ChEBI:] synonym: "2-phospho-L-lactate dianion" RELATED [ChEBI:] synonym: "(2S)-2-[(hydroxyphosphinato)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phospholactate" RELATED [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:18260642 "PubMed citation" xref: Beilstein:3669296 "Beilstein Registry Number" is_a: CHEBI:38716 relationship: is_conjugate_base_of CHEBI:45013 is_a: CHEBI:58945 [Term] id: CHEBI:38717 name: carboxylic acid trianion def: "A trianion containing at least one carboxy group." [] synonym: "carboxylic acid trianions" RELATED [ChEBI:] synonym: "carboxylic acid trianion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:59435 name: L-lactyl-2-diphospho-5'-guanosine(3-) def: "The trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine." [] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "5'-O-[({[(1S)-1-carboxylatoethoxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "L-lactyl-2-diphospho-5'-guanosine" RELATED [UniProt:] synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAIRGSHHKMPRGE-LJRSMJOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:18260642 "PubMed citation" is_a: CHEBI:38717 relationship: is_conjugate_base_of CHEBI:59436 is_a: CHEBI:58945 [Term] id: CHEBI:50690 name: atorvastatin(1-) def: "A carboxylic acid anion that has formula C33H34FN2O5." [] synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34FN2O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:39548 [Term] id: CHEBI:50897 name: cefalotin(1-) def: "A carboxylic acid anion that has formula C16H15N2O6S2." [] synonym: "C16H15N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIURVHNZVLADCM-IUODEOHRSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4165215 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:124991 is_a: CHEBI:29067 [Term] id: CHEBI:52440 name: cephalosporin carboxylic acid anion synonym: "cephalosporincarboxylate" RELATED [ChEBI:] synonym: "cephalosporin carboxylate" RELATED [ChEBI:] synonym: "cephalosporin carboxylates" RELATED [ChEBI:] synonym: "cephalosporin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:52439 name: cefmetazole(1-) def: "A cephalosporin carboxylic acid anion that has formula C15H16N7O5S3." [] synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16N7O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406422 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3489 [Term] id: CHEBI:52441 name: cefonicid(2-) def: "A cephalosporin carboxylic acid anion that has formula C18H16N6O8S3." [] synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C18H16N6O8S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8372103 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3491 [Term] id: CHEBI:53652 name: cefamandole(1-) def: "A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side groups." [] synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C18H17N6O5S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4896877 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3480 [Term] id: CHEBI:53655 name: cefoxitin(1-) def: "A cephalosporin carboxylate anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side groups." [] synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4045290 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:209807 [Term] id: CHEBI:53657 name: cefazolin(1-) def: "A cephalosporin carboxylate anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N8O4S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4241223 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:474053 [Term] id: CHEBI:53658 name: ceftriaxone(1-) def: "A cephalosporin carboxylate anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17N8O7S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12294 "MetaCyc" xref: Beilstein:7066100 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:29007 [Term] id: CHEBI:53669 name: cefadroxil(1-) def: "A cephalosporin carboxylate anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3479 [Term] id: CHEBI:53670 name: cefotaxime(1-) def: "A cephalosporin carboxylate anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N5O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1794119 "Gmelin Registry Number" xref: Beilstein:8174207 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:204928 [Term] id: CHEBI:53676 name: ceftazidime(1-) def: "A cephalosporin carboxylate anion having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C22H21N6O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6630563 "Beilstein Registry Number" xref: Gmelin:1795652 "Gmelin Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3508 [Term] id: CHEBI:58415 name: deacetoxycephalosporin C(1-) def: "Conjugate base of deacetoxycephalosporin C" [] synonym: "(6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQIJOYQWYKBOW-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18229 is_a: CHEBI:52440 [Term] id: CHEBI:59214 name: cefpiramide(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide." [] synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefpiramide anion" RELATED [ChemIDplus:] synonym: "C25H23N8O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:59213 [Term] id: CHEBI:59217 name: cephapirin(1-) def: "The anion of cephapirin obtained by removal of a proton form the carboxylic acid group." [] synonym: "cephapirin anion" RELATED [ChEBI:] synonym: "7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChEBI:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4894074 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:554446 [Term] id: CHEBI:59392 name: cephalexin(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalexin anion" RELATED [ChEBI:] synonym: "cefalexin(1-)" RELATED [ChEBI:] synonym: "cefalexin anion" RELATED [ChEBI:] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8358366 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3534 [Term] id: CHEBI:57511 name: cephalosporin C(1-) def: "Conjugate base of cephalosporin C." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalosporin C anion" RELATED [ChEBI:] synonym: "C16H20N3O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15776 is_a: CHEBI:52440 [Term] id: CHEBI:58366 name: deacetylcephalosporin C(1-) def: "A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "deacetylcephalosporin C anion" RELATED [ChEBI:] synonym: "C14H18N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCFYHBHOFBVIV-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18065 is_a: CHEBI:52440 [Term] id: CHEBI:52836 name: eosin YS(2-) def: "An anionic fluorescin compound having bromo substituents in the 2-, 4-, 5- and 7-positions." [] synonym: "2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H6Br4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZXGXVQWEUFULR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1443944 "Beilstein Registry Number" xref: Gmelin:350839 "Gmelin Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:29067 [Term] id: CHEBI:53664 name: dehydroglycinate def: "The carboxylate anion of 1,2-didehydroglycine." [] synonym: "iminoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-iminoacetate" RELATED [UniProt:] synonym: "C2H2NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMUHOAONWHJBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5422879 "Beilstein Registry Number" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:53647 [Term] id: CHEBI:55358 name: (R)-piperazine-2-carboxylate def: "Conjugate base of (R)-piperazine-2-carboxylic acid." [] synonym: "(2R)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:55357 relationship: is_enantiomer_of CHEBI:55393 relationship: is_conjugate_base_of CHEBI:58917 [Term] id: CHEBI:58258 name: N-tetradecanoylglycylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of a N-tetradecanoylglycylpeptide." [] synonym: "C16H30NO3(C2H2NOR)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17739 is_a: CHEBI:29067 [Term] id: CHEBI:58364 name: N(alpha)-acetylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of an N(alpha)-acetylpeptide." [] synonym: "N(alpha)-acetylpeptide" RELATED [UniProt:] synonym: "C8H13N2O4" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18061 is_a: CHEBI:29067 [Term] id: CHEBI:44515 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate def: "Conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:NPC "PDBeChem" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:44604 [Term] id: CHEBI:59140 name: precorrin carboxylic acid anion def: "An anionic compound arising from deprotonation of one or more of the carboxyl groups in a precorrin derivative." [] synonym: "precorrin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:58532 name: precorrin-6Y(6-) def: "Hexaanion of precorrin-6Y." [] synonym: "C44H50N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\[NH2+][C@@](C)([C@@H]5N=C(\\C=C([NH2+]1)\\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWRSYSRVTYBWJV-WFECKALKSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 relationship: is_conjugate_base_of CHEBI:27858 [Term] id: CHEBI:58522 name: precorrin-3B(7-) def: "Heptacarboxylate anion of precorrin-3B." [] synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H43N4O17" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(O)c2[nH]c(Cc3[nH]c(\\C=C4/N=C(/C=C5\\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJHZYYJBHKAUHS-NXWQJPGNSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27711 is_a: CHEBI:59140 [Term] id: CHEBI:58518 name: precorrin-5(8-) def: "Octacarboxylate anion of precorrin-5." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H46N4O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUPXZNRNMLYOGK-FNFWWFRLSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27630 is_a: CHEBI:59140 [Term] id: CHEBI:58513 name: precorrin-6X(8-) def: "Octacarboxylate anion of precorrin-6X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHWQLUTRKYCGZ-YTMGQXKNSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27513 is_a: CHEBI:59140 [Term] id: CHEBI:58536 name: hydrogenobyrinic acid a,c-diamide(4-) def: "Tetraanion of hydrogenobyrinic acid a,c-diamide" [] synonym: "C45H58N6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDOVLPFPOLFZ-IPUCCYEASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27914 is_a: CHEBI:59140 [Term] id: CHEBI:58537 name: cob(II)yrinic acid a,c diamide(4-) def: "Tetraanion of cob(II)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IADMSJRJSGLGJI-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27937 is_a: CHEBI:59140 [Term] id: CHEBI:58561 name: precorrin-3A(7-) def: "Heptaanion of precorrin-3A." [] synonym: "C43H43N4O16" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C2\\[NH2+]\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AILJETHLKULYHE-IHDLTXBCSA-G" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 relationship: is_conjugate_base_of CHEBI:28307 [Term] id: CHEBI:58575 name: cob(I)yrinate a,c diamide(5-) def: "Pentaanion of cob(I)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKLHEMWEQJCPPF-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28531 is_a: CHEBI:59140 [Term] id: CHEBI:58581 name: precorrin-8X(7-) def: "Heptaanion of precorrin-8X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H53N4O14" RELATED FORMULA [ChEBI:] synonym: "CC1C2=N[C@@](C)(CC3=N\\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZFSMEIXUSJY-FKUSVXTQSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28629 is_a: CHEBI:59140 [Term] id: CHEBI:58827 name: precorrin-2(7-) def: "Heptaanionic form of precorrin-2." [] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "precorrin-2 heptaanion" RELATED [ChEBI:] synonym: "C42H41N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIIYZQTTMKFAU-ZNLOQLQNSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50602 is_a: CHEBI:59140 [Term] id: CHEBI:58893 name: precorrin-1(8-) def: "Octaanion of precorrin-1 arising from global deprotonation of the carboxy groups." [] synonym: "precorrin-1 octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H38N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJLVUWULFKHGFB-NZCAJUPMSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52469 is_a: CHEBI:59140 [Term] id: CHEBI:60053 name: cobalt-precorrin-2(6-) def: "Hexaanion of cobalt-precorrin-2 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-2" RELATED [UniProt:] synonym: "cobalt-precorrin-2 hexaanion" RELATED [ChEBI:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H38CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPWUMPIBDRUCPS-HZUOBFSFSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3790 is_a: CHEBI:59140 [Term] id: CHEBI:60060 name: cobalt-precorrin-3(6-) def: "Hexaanion of cobalt-precorrin-3 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-3" RELATED [UniProt:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H40CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+4/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXMGUHGNWRKQHH-LPFAUARPSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3791 is_a: CHEBI:59140 [Term] id: CHEBI:60061 name: cobalt-precorrin-4(5-) def: "Pentaanion of cobalt-precorrin-4 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-4" RELATED [UniProt:] synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(9-)}cobaltate(5-) 1(1),2(1)-delta-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt-precorrin-4 pentaanion" RELATED [ChEBI:] synonym: "C44H43CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQCSKTPDNIOPRC-QTESGACZSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3792 is_a: CHEBI:59140 [Term] id: CHEBI:60062 name: cobalt-precorrin-5A(3-) def: "Trianion of cobalt-precorrin-5A having anionic carboxy groups and three of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-5A" RELATED [UniProt:] synonym: "C45H46CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@@]6(C)C(CC([O-])=O)=C(CCC([O-])=O)C7=[N+]6[Co+]55N3C12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C7)=[N+]51)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+5/p-8/t21?,24-,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRSJOMCGWADJFR-IBAGIMPYSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52488 is_a: CHEBI:59140 [Term] id: CHEBI:60063 name: cobalt-precorrin-5B(6-) def: "Hexaanion of cobalt-precorrin-5B having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-5B" RELATED [UniProt:] synonym: "C43H42CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+4/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXJUARDSMNQWOM-NXQAVURYSA-D" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52489 is_a: CHEBI:59140 [Term] id: CHEBI:60064 name: cobalt-precorrin-6A(4-) def: "Tetraanion of cobalt-precorrin-6A having anionic carboxy groups and three of the pyrrole nitrogens protonated together with a positively charged central cobalt atom; major species at pH 7.3." [] synonym: "cobalt-precorrin-6A" RELATED [UniProt:] synonym: "C44H45CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co+]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+5/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQAQOHOJRKPIAI-IICGDJHVSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3794 is_a: CHEBI:59140 [Term] id: CHEBI:57769 name: precorrin-4(8-) def: "Octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3." [] synonym: "precorrin-4 octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" RELATED [ChEBI:] synonym: "C44H44N4O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOBDBIPWYQGVMM-VLMJWMIZSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16430 is_a: CHEBI:59140 [Term] id: CHEBI:58323 name: hydrogenobyrinate(6-) def: "A precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3." [] synonym: "hydrogenobyrinate hexaanion" RELATED [ChEBI:] synonym: "C45H54N4O14" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-6/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMATQFDUQLSCD-IPUCCYEASA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17926 is_a: CHEBI:59140 [Term] id: CHEBI:59360 name: hexacarboxylic acid anion is_a: CHEBI:29067 [Term] id: CHEBI:59227 name: mellitic acid hexaanion def: "The hexacarboxylate anion of mellitic acid." [] synonym: "benzene-1,2,3,4,5,6-hexacarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "mellitic acid(6-)" RELATED [ChEBI:] synonym: "mellitate" RELATED [ChEBI:] synonym: "mellitate(6-)" RELATED [ChEBI:] synonym: "C12O12" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:338460 "Gmelin Registry Number" xref: Beilstein:3919333 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:41089 is_a: CHEBI:59360 [Term] id: CHEBI:58803 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate def: "Conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid." [] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate" RELATED [ChEBI:] synonym: "C24H35O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49269 is_a: CHEBI:50160 is_a: CHEBI:29067 [Term] id: CHEBI:58804 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate def: "Conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid." [] synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVAMCYXFUWMLS-QUPGBHKMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49270 is_a: CHEBI:29067 is_a: CHEBI:50160 [Term] id: CHEBI:60071 name: ertapenem(1-) def: "The mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem." [] synonym: "C22H24N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8177331 "Beilstein Registry Number" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:404903 [Term] id: CHEBI:60268 name: phosphonatoformate def: "The trianion resulting from the removal of three protons from phosphonoformic acid." [] synonym: "dioxidophosphanecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "foscarnet(3-)" RELATED [ChEBI:] synonym: "CO5P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:127780 [Term] id: CHEBI:60774 name: porfimer anion def: "The anion resulting from the removal of a proton from evry carboxylic acid group of porfimer, a mixture of oligomers formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2." [] synonym: "C96H96N12O13R3" RELATED FORMULA [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:60652 [Term] id: CHEBI:60909 name: (2S)-ethylmalonyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA." [] synonym: "(2S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "(2S)-ethylmalonyl-CoA" RELATED [UniProt:] synonym: "(S)-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxylatobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:] synonym: "(2S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:] synonym: "(S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUGZQVCBBBEZQE-UQCJFRAESA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:19458256 "PubMed citation" xref: CiteXplore:17548827 "PubMed citation" is_a: CHEBI:29067 is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:60907 [Term] id: CHEBI:43074 name: (3S)-3-hydroxy-3-methylglutaryl-CoA(5-) def: "An acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA." [] synonym: "3-HYDROXY-3-METHYLGLUTARYL-COENZYME A" RELATED [PDBeChem:] synonym: "C27H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-VRHQGPGLSA-I" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-HYDROXY-3-METHYL-GLUTARYL-COA "MetaCyc" xref: PDBeChem:HMG "PDBeChem" is_a: CHEBI:29067 is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15467 [Term] id: CHEBI:61812 name: 6-(O-phosphocholine)oxyhexanoate(1-) def: "A dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid." [] synonym: "6-(O-phosphocholine)oxyhexanoate anion" RELATED [ChEBI:] synonym: "6-(O-phosphorylcholine)hydroxyhexanoate" RELATED [ChEBI:] synonym: "6-(O-phosphorylcholine)hydroxycaproate" RELATED [ChEBI:] synonym: "2,2-dimethyl-6-oxido-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:9184912 "PubMed citation" is_a: CHEBI:36700 is_a: CHEBI:29067 is_a: CHEBI:58944 relationship: is_conjugate_base_of CHEBI:61811 relationship: is_conjugate_base_of CHEBI:61810 [Term] id: CHEBI:62766 name: beta-D-glucosyl crocetin(1-) def: "A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3." [] synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosyl crocetin" RELATED [UniProt:] synonym: "C26H33O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVGODNZUEWDIPM-YXRLTKITSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8663 "MetaCyc" xref: CiteXplore:15605174 "PubMed citation" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:62765 [Term] id: CHEBI:62770 name: beta-D-gentiobiosyl crocetin(1-) def: "A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3." [] synonym: "trans-crocetin beta-D-gentiobiosyl ester(1-)" RELATED [ChEBI:] synonym: "all-trans-crocetin mono(beta-D-gentiobiosyl) ester(1-)" RELATED [ChEBI:] synonym: "beta-D-gentiobiosyl crocetin" RELATED [UniProt:] synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "crocetin mono(beta-gentiobiosyl) ester(1-)" RELATED [ChEBI:] synonym: "C32H43O14" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VULLCGFNYWDRHL-YJOFKXFJSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:15605174 "PubMed citation" xref: MetaCyc:CPD-8664 "MetaCyc" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:62769 [Term] id: CHEBI:58422 name: chondroitin 4'-sulfate(2-) def: "The organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate." [] synonym: "chondroitin 4'-sulfate" RELATED [UniProt:] synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:18250 is_a: CHEBI:29067 is_a: CHEBI:61469 [Term] id: CHEBI:62933 name: oxylipin anion def: "A carboxylic acid anion that is the conjugate base of an oxylipin (any member of the group of bioactive lipids made by oxidation of polyunsaturated fatty acids)." [] relationship: is_conjugate_base_of CHEBI:61121 is_a: CHEBI:29067 [Term] id: CHEBI:62937 name: icosanoid anion def: "The carboxylic acid anion that is the conjugate base of an eicosanoid, formed when the carboxy group is deprotonated." [] synonym: "eicosanoid anions" RELATED [ChEBI:] synonym: "icosanoid anions" RELATED [ChEBI:] synonym: "eicosanoid anion" RELATED [ChEBI:] synonym: "icosanoid anion" EXACT [ChEBI:] relationship: is_conjugate_base_of CHEBI:23899 is_a: CHEBI:29067 [Term] id: CHEBI:63068 name: octacarboxylic acid anion def: "A carboxylic acid anion formed by deprotonation of at least one of the eight carboxy groups of any octacarboxylic acid." [] synonym: "octacarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:57308 name: uroporphyrinogen III(8-) def: "An octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III." [] synonym: "3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" RELATED [IUPAC:] synonym: "3,3',3'',3'''-[3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=HUHWZXWWOFSFKF-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15437 is_a: CHEBI:63068 [Term] id: CHEBI:59139 name: gibberellin carboxylic acid anion def: "A carboxylic acid anion arising from deprotonation of one or more carboxy groups of any gibberellin." [] synonym: "gibberellin monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:58524 name: gibberellin A1(1-) alt_id: CHEBI:59506 def: "Conjugate base of gibberellin A1." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJLRLWOEMWYQK-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27717 is_a: CHEBI:59139 [Term] id: CHEBI:58526 name: gibberellin A20(1-) alt_id: CHEBI:59510 def: "Conjugate base of gibberellin A20." [] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFPYCSNYOFUCH-KQBHUUJHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27742 is_a: CHEBI:59139 [Term] id: CHEBI:58554 name: gibberellin A44(1-) alt_id: CHEBI:59509 def: "Conjugate base of gibberellin A44." [] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H25O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBJAONOPKRVRR-YTJHIPEWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28211 is_a: CHEBI:59139 [Term] id: CHEBI:58587 name: gibberellin A19(2-) alt_id: CHEBI:59508 def: "Dicarboxylate anion of gibberellin A19." [] synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNCQCPQAMDQEBY-YTJHIPEWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28731 is_a: CHEBI:59139 [Term] id: CHEBI:58590 name: gibberellin A3(1-) def: "A gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28833 is_a: CHEBI:59139 [Term] id: CHEBI:58594 name: gibberellin A8(1-) alt_id: CHEBI:59507 def: "Conjugate base of gibberellin A8." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin A8" RELATED [UniProt:] synonym: "C19H23O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRRJZYYGOOHRC-UQJCXHNCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28861 is_a: CHEBI:59139 [Term] id: CHEBI:57432 name: gibberellin A12 aldehyde(1-) def: "Conjugate base of gibberellin A12 aldehyde." [] synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate" RELATED [ChEBI:] synonym: "C20H27O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTUNYRXJKLWPY-LLCOKINKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15610 is_a: CHEBI:59139 [Term] id: CHEBI:59791 name: gibberellin A3 O-beta-D-glucoside(1-) def: "Conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group" [] synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTOEZVIPGBMEA-HRHVLVCKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52076 is_a: CHEBI:59139 [Term] id: CHEBI:37191 name: silicon oxoanion is_a: CHEBI:37190 is_a: CHEBI:35406 is_a: CHEBI:24834 [Term] id: CHEBI:29380 name: disilicate(6-) def: "A silicon oxoanion that has formula O7Si2." [] synonym: "disilicate" RELATED [IUPAC:] synonym: "[Si2O7](6-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disilikat" RELATED [ChEBI:] synonym: "pyrosilicate" RELATED [ChEBI:] synonym: "[O3SiOSiO3](6-)" RELATED [IUPAC:] synonym: "O7Si2" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=KUDCBYUNCUYIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:326578 "Gmelin Registry Number" is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:29381 name: metasilicate def: "A silicon oxoanion that has formula O10Si3." [] synonym: "-(-SiO3-)-n(2n-)" RELATED [IUPAC:] synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "metasilicate" EXACT [IUPAC:] synonym: "O10Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQBWYTWHOTQFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:48123 name: silicate ion is_a: CHEBI:37191 [Term] id: CHEBI:29241 name: silicate(4-) def: "A silicate ion that has formula O4Si." [] synonym: "Silikat" RELATED [ChEBI:] synonym: "silicate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO4](4-)" RELATED [IUPAC:] synonym: "SiO4(4-)" RELATED [IUPAC:] synonym: "orthosilicate" RELATED [ChEBI:] synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthosilikat" RELATED [ChEBI:] synonym: "O4Si" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O4Si/c1-5(2,3)4/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BPQQTUXANYXVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1838 "MolBase" xref: ChemIDplus:17181-37-2 "CAS Registry Number" xref: Gmelin:2005 "Gmelin Registry Number" is_a: CHEBI:33327 is_a: CHEBI:48123 relationship: is_conjugate_base_of CHEBI:48122 [Term] id: CHEBI:48122 name: hydrogensilicate(3-) def: "A silicate ion that has formula HO4Si." [] synonym: "hydrogen(tetraoxidosilicate)(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSiO4(3-)" RELATED [IUPAC:] synonym: "hydrogensilicate" RELATED [IUPAC:] synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO3(OH)](3-)" RELATED [IUPAC:] synonym: "hydrogen orthosilicate" RELATED [ChEBI:] synonym: "hydrogen silicate" RELATED [ChEBI:] synonym: "HO4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFLGHKCCDDCPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2006 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_acid_of CHEBI:29241 relationship: is_conjugate_base_of CHEBI:48124 [Term] id: CHEBI:48124 name: dihydrogensilicate(2-) def: "A silicate ion that has formula H2O4Si." [] synonym: "[SiO2(OH)2](2-)" RELATED [IUPAC:] synonym: "H2SiO4(2-)" RELATED [IUPAC:] synonym: "dihydrogensilicate" RELATED [IUPAC:] synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen silicate" RELATED [ChEBI:] synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen orthosilicate" RELATED [ChEBI:] synonym: "H2O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CEZYDDDHSRIKKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2007 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_acid_of CHEBI:48122 relationship: is_conjugate_base_of CHEBI:48125 [Term] id: CHEBI:48125 name: trihydrogensilicate(1-) def: "A silicate ion that has formula H3O4Si." [] synonym: "H3SiO4(-)" RELATED [IUPAC:] synonym: "trihydrogen silicate" RELATED [ChEBI:] synonym: "trihydrogen orthosilicate" RELATED [ChEBI:] synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogensilicate" RELATED [IUPAC:] synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO(OH)3](-)" RELATED [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPJHDISCEXZBKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2008 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_base_of CHEBI:26675 relationship: is_conjugate_acid_of CHEBI:48124 [Term] id: CHEBI:35604 name: carbon oxoanion def: "A negative ion consisting solely of carbon and oxygen atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n." [] synonym: "carbon oxoanions" RELATED [ChEBI:] synonym: "oxocarbon anion" RELATED [ChEBI:] synonym: "carbon oxoanion" EXACT [ChEBI:] synonym: "oxocarbon anions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:36963 is_a: CHEBI:35406 [Term] id: CHEBI:41609 name: carbonate alt_id: CHEBI:29201 alt_id: CHEBI:41605 def: "A carbon oxoanion that has formula CO3." [] synonym: "[CO3](2-)" RELATED [IUPAC:] synonym: "CO3(2-)" RELATED [ChEBI:] synonym: "Karbonat" RELATED [ChEBI:] synonym: "carbonate" EXACT [IUPAC:] synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBONATE ION" RELATED [PDBeChem:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3600898 "Beilstein Registry Number" xref: Gmelin:1559 "Gmelin Registry Number" xref: ChemIDplus:3812-32-6 "CAS Registry Number" xref: PDBeChem:CO3 "PDBeChem" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:17544 [Term] id: CHEBI:46721 name: carbonate salt synonym: "carbonate salts" RELATED [ChEBI:] is_a: CHEBI:23016 relationship: has_part CHEBI:41609 [Term] id: CHEBI:46720 name: carbonate mineral synonym: "carbonate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:46721 [Term] id: CHEBI:29376 name: trioxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "trioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonate radical" RELATED [ChEBI:] synonym: "CO3(.-)" RELATED [IUPAC:] synonym: "(CO3)(.-)" RELATED [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1(3)4/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUXMBYIONRQQX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8677674 "Beilstein Registry Number" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:29789 [Term] id: CHEBI:29788 name: (dioxido)oxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "(dioxido)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoperoxidocarbonate(.1-)" RELATED [IUPAC:] synonym: "OCOO(.-)" RELATED [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]O[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:29790 is_a: CHEBI:36877 [Term] id: CHEBI:17544 name: hydrogencarbonate alt_id: CHEBI:40961 alt_id: CHEBI:22863 alt_id: CHEBI:5589 alt_id: CHEBI:13363 def: "A carbon oxoanion that has formula CHO3." [] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bicarbonate" RELATED [UniProt:] synonym: "HCO3(-)" RELATED [IUPAC:] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO2(OH)](-)" RELATED [IUPAC:] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BICARBONATE ION" RELATED [PDBeChem:] synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:] synonym: "HCO3-" RELATED [KEGG COMPOUND:] synonym: "Bicarbonate" RELATED [KEGG COMPOUND:] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acid carbonate" RELATED [KEGG COMPOUND:] synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903504 "Beilstein Registry Number" xref: ChemIDplus:71-52-3 "CAS Registry Number" xref: Gmelin:49249 "Gmelin Registry Number" xref: PDBeChem:BCT "PDBeChem" xref: KEGG COMPOUND:C00288 "KEGG COMPOUND" is_a: CHEBI:35604 relationship: is_conjugate_acid_of CHEBI:41609 relationship: is_conjugate_base_of CHEBI:28976 [Term] id: CHEBI:59712 name: squarate def: "The conjugate base of hydrogensquarate, in which both the hydroxy groups in squaric acid have lost their protons." [] synonym: "squarate(2-)" RELATED [ChEBI:] synonym: "squarate dianion" RELATED [ChEBI:] synonym: "3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4231182 "Beilstein Registry Number" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:59711 [Term] id: CHEBI:62726 name: nitrosoperoxycarbonate(1-) def: "A carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes." [] synonym: "nitrosoperoxycarbonate" RELATED [ChEBI:] synonym: "nitrosoperoxycarbonate anion" RELATED [ChEBI:] synonym: "ONOOCO2(-)" RELATED [SUBMITTER:] synonym: "nitrosoperoxycarbonate(-1)" RELATED [ChEBI:] synonym: "CNO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)OON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSZMOTXUZYNGAZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16752428 "PubMed citation" xref: CiteXplore:18366210 "PubMed citation" xref: CiteXplore:21513308 "PubMed citation" xref: CiteXplore:19374346 "PubMed citation" xref: SUBMITTER:18053331 "PubMed citation" xref: CiteXplore:17335089 "PubMed citation" xref: CiteXplore:18655084 "PubMed citation" xref: CiteXplore:16751762 "PubMed citation" xref: CiteXplore:18704228 "PubMed citation" is_a: CHEBI:24837 is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:62750 is_a: CHEBI:35800 [Term] id: CHEBI:33443 name: halogen oxoanion synonym: "halogen oxoanion" EXACT [ChEBI:] synonym: "halogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:24471 is_a: CHEBI:24834 [Term] id: CHEBI:33437 name: chlorine oxoanion synonym: "chlorine oxoanion" EXACT [ChEBI:] synonym: "chlorine oxoanions" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:33426 is_a: CHEBI:33443 is_a: CHEBI:23117 [Term] id: CHEBI:49709 name: chlorate alt_id: CHEBI:13967 alt_id: CHEBI:49708 def: "A chlorine oxoanion that has formula ClO3." [] synonym: "ClO3(-)" RELATED [IUPAC:] synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO3](-)" RELATED [ChEBI:] synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORATE ION" RELATED [PDBeChem:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14866-68-3 "CAS Registry Number" xref: Gmelin:1491 "Gmelin Registry Number" xref: PDBeChem:LCO "PDBeChem" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:17322 [Term] id: CHEBI:17441 name: chlorite alt_id: CHEBI:13971 def: "A chlorine oxoanion that has formula ClO2." [] synonym: "[ClO2](-)" RELATED [ChEBI:] synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2(-)" RELATED [IUPAC:] synonym: "chlorite" EXACT [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14998-27-7 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:29219 [Term] id: CHEBI:49706 name: perchlorate alt_id: CHEBI:49705 alt_id: CHEBI:29220 def: "A chlorine oxoanion that has formula ClO4." [] synonym: "PERCHLORATE ION" RELATED [PDBeChem:] synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO4](-)" RELATED [MolBase:] synonym: "tetraoxochlorate(1-)" RELATED [IUPAC:] synonym: "Chlorat(VII)" RELATED [ChEBI:] synonym: "Perchlorat" RELATED [ChEBI:] synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4(-)" RELATED [IUPAC:] synonym: "tetraoxochlorate(VII)" RELATED [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:LCP "PDBeChem" xref: Gmelin:2136 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14797-73-0 "CAS Registry Number" xref: MolBase:1883 "MolBase" xref: ChemIDplus:14797-73-0 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:29221 [Term] id: CHEBI:29222 name: hypochlorite def: "A chlorine oxoanion that has formula ClO." [] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypochlorit" RELATED [ChEBI:] synonym: "ClO(-)" RELATED [IUPAC:] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO](-)" RELATED [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQYVRQLZKVEZGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hypochlorite "Wikipedia" xref: Gmelin:682 "Gmelin Registry Number" xref: ChemIDplus:14380-61-1 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:24757 is_a: CHEBI:37750 [Term] id: CHEBI:33444 name: bromine oxoanion synonym: "bromine oxoanions" RELATED [ChEBI:] synonym: "bromine oxoanion" EXACT [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:22928 [Term] id: CHEBI:29223 name: bromate def: "A bromine oxoanion that has formula BrO3." [] synonym: "BrO3(-)" RELATED [IUPAC:] synonym: "bromate" EXACT [IUPAC:] synonym: "[BrO3](-)" RELATED [ChEBI:] synonym: "Bromat" RELATED [ChEBI:] synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBWCPKPHAZSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15541-45-4 "CAS Registry Number" xref: Gmelin:1888 "Gmelin Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:49382 [Term] id: CHEBI:22923 name: bromate salts def: "Any bromine oxoanion having bromate as the anionic component." [] synonym: "bromate salt" RELATED [ChEBI:] synonym: "bromates" RELATED [ChEBI:] synonym: "Bromatsalze" RELATED [ChEBI:] synonym: "Bromatsalz" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:49382 relationship: has_part CHEBI:29223 is_a: CHEBI:33444 [Term] id: CHEBI:29248 name: bromite def: "A bromine oxoanion that has formula BrO2." [] synonym: "[BrO2](-)" RELATED [IUPAC:] synonym: "bromite" EXACT [IUPAC:] synonym: "dioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "[O-]Br=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKSMCEUSSQTGBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29247 [Term] id: CHEBI:29246 name: perbromate def: "A bromine oxoanion that has formula BrO4." [] synonym: "[BrO4](-)" RELATED [IUPAC:] synonym: "perbromate" EXACT [IUPAC:] synonym: "tetraoxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLYCMZGLHLKPPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2253 "Gmelin Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29245 [Term] id: CHEBI:29250 name: hypobromite def: "A bromine oxoanion that has formula BrO." [] synonym: "oxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromite" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypobromit" RELATED [ChEBI:] synonym: "[BrO](-)" RELATED [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "[O-]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGJLWPGRMCADHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1040 "Gmelin Registry Number" xref: ChemIDplus:14380-62-2 "CAS Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29249 [Term] id: CHEBI:33445 name: iodine oxoanion synonym: "iodine oxoanion" EXACT [ChEBI:] synonym: "iodine oxoanions" RELATED [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:24860 [Term] id: CHEBI:29226 name: iodate def: "An iodine oxoanion that has formula IO3." [] synonym: "iodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3(-)" RELATED [IUPAC:] synonym: "[IO3](-)" RELATED [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICIWUVCWSCSTAQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15454-31-6 "CAS Registry Number" xref: Gmelin:1676 "Gmelin Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:24857 [Term] id: CHEBI:29230 name: iodite def: "An iodine oxoanion that has formula IO2." [] synonym: "IO2(-)" RELATED [IUPAC:] synonym: "iodite" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO2](-)" RELATED [ChEBI:] synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "[O-]I=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPSOCQMBCNWFR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323177 "Gmelin Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29229 [Term] id: CHEBI:49826 name: periodate alt_id: CHEBI:49825 alt_id: CHEBI:29225 def: "An iodine oxoanion that has formula IO4." [] synonym: "PERIODATE" EXACT [PDBeChem:] synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4(-)" RELATED [IUPAC:] synonym: "periodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO4](-)" RELATED [MolBase:] synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHIWWQKSHDUIBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEJ "PDBeChem" xref: Gmelin:2025 "Gmelin Registry Number" xref: MolBase:1637 "MolBase" xref: ChemIDplus:15056-35-6 "CAS Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29149 [Term] id: CHEBI:35769 name: pentaoxoiodate(3-) synonym: "pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(dioxido-lambda(7)-iodanetriyl)trioxidanide" RELATED [ChEBI:] synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "[IO5](3-)" RELATED [ChEBI:] synonym: "IO5(3-)" RELATED [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:29912 name: (SPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "[IO5](3-)" RELATED [MolBase:] synonym: "(SPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:933 "MolBase" xref: Gmelin:324254 "Gmelin Registry Number" is_a: CHEBI:35769 [Term] id: CHEBI:35773 name: (TBPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "(TBPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "(TBPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:324253 "Gmelin Registry Number" is_a: CHEBI:35769 [Term] id: CHEBI:35775 name: orthoperiodate ion synonym: "orthoperiodate anions" RELATED [ChEBI:] synonym: "orthoperiodate" RELATED [ChEBI:] synonym: "orthoperiodate ions" RELATED [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:33446 name: orthoperiodate(1-) def: "An orthoperiodate ion that has formula H4IO6." [] synonym: "tetrahydroxidodioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO2(OH)4](-)" RELATED [IUPAC:] synonym: "H4IO6(-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:240144 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29150 relationship: is_conjugate_acid_of CHEBI:33448 is_a: CHEBI:35775 [Term] id: CHEBI:33448 name: orthoperiodate(2-) def: "An orthoperiodate ion that has formula H3IO6." [] synonym: "trihydroxidotrioxidoiodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO3(OH)3](2-)" RELATED [IUPAC:] synonym: "H3IO6(2-)" RELATED [IUPAC:] synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:141967 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33446 relationship: is_conjugate_acid_of CHEBI:33449 is_a: CHEBI:35775 [Term] id: CHEBI:33449 name: orthoperiodate(3-) def: "An orthoperiodate ion that has formula H2IO6." [] synonym: "H2IO6(3-)" RELATED [IUPAC:] synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO4(OH)2](3-)" RELATED [IUPAC:] synonym: "H2IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:324807 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33448 relationship: is_conjugate_acid_of CHEBI:33450 is_a: CHEBI:35775 [Term] id: CHEBI:33450 name: orthoperiodate(4-) def: "An orthoperiodate ion that has formula HIO6." [] synonym: "hydroxidopentaoxidoiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO6(4-)" RELATED [IUPAC:] synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO5(OH)](4-)" RELATED [IUPAC:] synonym: "HIO6" RELATED FORMULA [ChEBI:] synonym: "OI([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:324809 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33449 relationship: is_conjugate_acid_of CHEBI:29227 is_a: CHEBI:35775 [Term] id: CHEBI:29227 name: orthoperiodate(5-) def: "An orthoperiodate ion that has formula IO6." [] synonym: "hexaoxidoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO6](5-)" RELATED [IUPAC:] synonym: "IO6" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:260407 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33450 is_a: CHEBI:35775 [Term] id: CHEBI:29913 name: nonaoxidodiiodate(4-) def: "An iodine oxoanion that has formula I2O9." [] synonym: "[O3I(mu-O)3IO3](4-)" RELATED [IUPAC:] synonym: "nonaoxidodiiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-oxido-bis(trioxidoiodate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2O9(4-)" RELATED [IUPAC:] synonym: "I2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RVYSMQOJSHVIJL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:328157 "Gmelin Registry Number" is_a: CHEBI:33445 [Term] id: CHEBI:29232 name: hypoiodite def: "An iodine oxoanion that has formula IO." [] synonym: "Hypoiodit" RELATED [ChEBI:] synonym: "hypoiodite" EXACT [IUPAC:] synonym: "[IO](-)" RELATED [IUPAC:] synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-]I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAUNBWYUJICUKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25234 "Gmelin Registry Number" is_a: CHEBI:37751 is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29231 [Term] id: CHEBI:47865 name: fluorine oxoanion synonym: "fluorine oxoanions" RELATED [ChEBI:] synonym: "fluorine oxoanion" EXACT [ChEBI:] is_a: CHEBI:24062 is_a: CHEBI:33443 [Term] id: CHEBI:47861 name: dioxidofluorate(1-) def: "A fluorine oxoanion that has formula FO2." [] synonym: "fluoroniumdiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "OFO(-)" RELATED [ChEBI:] synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FO2](-)" RELATED [ChEBI:] synonym: "FO2" RELATED FORMULA [ChEBI:] synonym: "[O-][F+][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO2/c2-1-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIFGGXCWBKFDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1146747 "Gmelin Registry Number" is_a: CHEBI:47865 relationship: is_conjugate_base_of CHEBI:47862 is_a: CHEBI:37752 [Term] id: CHEBI:30244 name: hypofluorite def: "A fluorine oxoanion that has formula FO." [] synonym: "FO(-)" RELATED [IUPAC:] synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:] synonym: "FO anion" RELATED [NIST Chemistry WebBook:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "[O-]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMUWIFNDNXXSQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:536 "Gmelin Registry Number" is_a: CHEBI:37752 is_a: CHEBI:47865 relationship: is_conjugate_base_of CHEBI:47864 [Term] id: CHEBI:33459 name: pnictogen oxoanion synonym: "pnictogen oxoanion" EXACT [ChEBI:] synonym: "pnictogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33302 [Term] id: CHEBI:33458 name: nitrogen oxoanion synonym: "oxoanions of nitrogen" RELATED [ChEBI:] synonym: "nitrogen oxoanion" EXACT [ChEBI:] synonym: "nitrogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:51143 [Term] id: CHEBI:16301 name: nitrite alt_id: CHEBI:7585 alt_id: CHEBI:14658 alt_id: CHEBI:44396 def: "The nitrogen oxoanion formed by loss of a proton from nitrous acid." [] synonym: "NO2(-)" RELATED [IUPAC:] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO2](-)" RELATED [IUPAC:] synonym: "nitrite anion" RELATED [ChemIDplus:] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrit" RELATED [ChEBI:] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus:] synonym: "nitrite(1-)" RELATED [ChemIDplus:] synonym: "Nitrite" EXACT [KEGG COMPOUND:] synonym: "NITRITE ION" RELATED [PDBeChem:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOVCWXUNBOPUCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:977 "Gmelin Registry Number" xref: ChemIDplus:14797-65-0 "CAS Registry Number" xref: Wikipedia:Nitrite "Wikipedia" xref: NIST Chemistry WebBook:14797-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C00088 "KEGG COMPOUND" xref: PDBeChem:NO2 "PDBeChem" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:25567 is_a: CHEBI:62764 is_a: CHEBI:24834 [Term] id: CHEBI:46648 name: nitrite salts is_a: CHEBI:25549 relationship: has_part CHEBI:16301 [Term] id: CHEBI:17632 name: nitrate alt_id: CHEBI:14654 alt_id: CHEBI:44487 def: "The nitrogen oxoanion formed by loss of a proton from nitric acid." [] synonym: "[NO3](-)" RELATED [IUPAC:] synonym: "nitrate(1-)" RELATED [ChemIDplus:] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3(-)" RELATED [IUPAC:] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "NITRATE ION" RELATED [PDBeChem:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNBFGGVMKEFGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1574 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14797-55-8 "CAS Registry Number" xref: Wikipedia:Nitrate "Wikipedia" xref: ChemIDplus:14797-55-8 "CAS Registry Number" xref: Beilstein:3587575 "Beilstein Registry Number" xref: PDBeChem:NO3 "PDBeChem" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:48107 is_a: CHEBI:62764 is_a: CHEBI:24834 [Term] id: CHEBI:51082 name: nitrate salt is_a: CHEBI:51081 relationship: has_part CHEBI:17632 [Term] id: CHEBI:51084 name: inorganic nitrate salt synonym: "inorganic nitrates" RELATED [ChEBI:] synonym: "inorganic nitrate salts" RELATED [ChEBI:] is_a: CHEBI:51082 [Term] id: CHEBI:30333 name: cobalt trinitrate def: "An inorganic nitrate salt that has formula CoN3O9." [] synonym: "cobalt trinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(NO3)3]" RELATED [MolBase:] synonym: "cobalt(3+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "CoN3O9" RELATED FORMULA [ChEBI:] synonym: "O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGDIMKGYTAZXOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:37054 "Gmelin Registry Number" xref: MolBase:846 "MolBase" is_a: CHEBI:33890 is_a: CHEBI:51084 [Term] id: CHEBI:37187 name: lead nitrate def: "A lead coordination entity that has formula N2O6Pb." [] synonym: "lead(II) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Blei(II)-nitrat" RELATED [ChEBI:] synonym: "[Pb(NO3)2]" RELATED [MolBase:] synonym: "plumbous nitrate" RELATED [ChemIDplus:] synonym: "lead dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead nitrate" EXACT [ChemIDplus:] synonym: "N2O6Pb" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)O[Pb]O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RLJMLMKIBZAXJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10099-74-8 "CAS Registry Number" xref: MolBase:1766 "MolBase" xref: Gmelin:7801 "Gmelin Registry Number" xref: ChemIDplus:10099-74-8 "CAS Registry Number" is_a: CHEBI:37185 is_a: CHEBI:51084 [Term] id: CHEBI:32130 name: silver(1+) nitrate def: "A silver salt that has formula AgNO3." [] synonym: "silver(I) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver nitrate" RELATED [ChemIDplus:] synonym: "silver mononitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitric acid silver(I) salt" RELATED [ChemIDplus:] synonym: "AgNO3" RELATED [IUPAC:] synonym: "AgNO3" RELATED FORMULA [ChEBI:] synonym: "[Ag+].[O-]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQGYOTSLMSWVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:394933 "ChEMBL COMPOUND" xref: ChemIDplus:7761-88-8 "CAS Registry Number" xref: Gmelin:23909 "Gmelin Registry Number" is_a: CHEBI:33968 is_a: CHEBI:51084 [Term] id: CHEBI:63038 name: ammonium nitrate def: "The ammonium salt of nitric acid." [] synonym: "Ammonium saltpeter" RELATED [ChemIDplus:] synonym: "Nitrato amonico" RELATED [ChemIDplus:] synonym: "ammonium nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium(I) nitrate (1:1)" RELATED [ChemIDplus:] synonym: "Nitrate d'ammonium" RELATED [ChemIDplus:] synonym: "Nitric acid ammonium salt (1:1)" RELATED [ChemIDplus:] synonym: "Nitric acid, ammonium salt" RELATED [ChemIDplus:] synonym: "Nitrate of ammonia" RELATED [ChemIDplus:] synonym: "Ammonium nitricum" RELATED [ChemIDplus:] synonym: "Norway saltpeter" RELATED [ChemIDplus:] synonym: "H4N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVARTQFDIMZBAA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6484-52-2 "CAS Registry Number" xref: Wikipedia:Ammonium_nitrate "Wikipedia" xref: ChEMBL:1023916 "ChEMBL COMPOUND" xref: Reaxys:13203931 "Reaxys Registry Number" is_a: CHEBI:24835 is_a: CHEBI:47704 is_a: CHEBI:51084 relationship: has_role CHEBI:33287 relationship: has_role CHEBI:63490 [Term] id: CHEBI:51085 name: organic nitrate salt is_a: CHEBI:51082 [Term] id: CHEBI:3241 name: butoconazole nitrate def: "An organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid." [] synonym: "Butoconazole nitrate" EXACT [KEGG COMPOUND:] synonym: "(+-)-1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate" RELATED [ChemIDplus:] synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrato de butoconazol" RELATED [ChEBI:] synonym: "(+-)-1-(4-(p-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate" RELATED [ChemIDplus:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:64872-77-1 "CAS Registry Number" xref: KEGG DRUG:D00880 "KEGG DRUG" xref: ChEMBL:774349 "ChEMBL COMPOUND" xref: ChemIDplus:64872-77-1 "CAS Registry Number" xref: Beilstein:6366645 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" xref: KEGG COMPOUND:C08066 "KEGG COMPOUND" is_a: CHEBI:51085 is_a: CHEBI:35683 relationship: has_role CHEBI:35718 is_a: CHEBI:24780 relationship: has_part CHEBI:61263 [Term] id: CHEBI:59289 name: (R)-butoconazole nitrate def: "The nitric acid salt of (R)-butoconazole." [] synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-PKLMIRHRSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00639 "DrugBank" xref: Beilstein:6366646 "Beilstein Registry Number" is_a: CHEBI:3241 relationship: is_enantiomer_of CHEBI:59290 [Term] id: CHEBI:59290 name: (S)-butoconazole nitrate def: "The nitric acid salt of (S)-butoconazole." [] synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-NTISSMGPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6366647 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3241 relationship: is_enantiomer_of CHEBI:59289 [Term] id: CHEBI:29270 name: peroxynitrate def: "A nitrogen oxoanion that has formula NO4." [] synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO2(OO)](-)" RELATED [IUPAC:] synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO4](-)" RELATED [IUPAC:] synonym: "NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO4/c2-1(3)5-4/h4H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:29271 [Term] id: CHEBI:25941 name: peroxynitrite def: "The nitrogen oxoanion formed by loss of a proton from peroxynitrous acid." [] synonym: "[NO(OO)](-)" RELATED [IUPAC:] synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrite" EXACT [IUPAC:] synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:674445 "Gmelin Registry Number" xref: ChemIDplus:19059-14-4 "CAS Registry Number" xref: Wikipedia:Peroxynitrite "Wikipedia" is_a: CHEBI:26523 is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:25942 is_a: CHEBI:62764 [Term] id: CHEBI:50115 name: hyponitrite(1-) alt_id: CHEBI:29274 alt_id: CHEBI:33460 def: "A nitrogen oxoanion that has formula HN2O2." [] synonym: "1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HN2O2](-)" RELATED [IUPAC:] synonym: "2-hydroxydiazene-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HON=NO](-)" RELATED [IUPAC:] synonym: "hydroxydiazenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2O2" RELATED FORMULA [ChEBI:] synonym: "ON=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:322954 "Gmelin Registry Number" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:14428 relationship: is_conjugate_acid_of CHEBI:18210 [Term] id: CHEBI:18210 name: hyponitrite(2-) alt_id: CHEBI:14427 alt_id: CHEBI:5838 def: "A nitrogen oxoanion that has formula N2O2." [] synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N2O2](2-)" RELATED [IUPAC:] synonym: "[ON=NO](2-)" RELATED [IUPAC:] synonym: "2,3-diazy-1,4-dioxy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diazenediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-1kappaO,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hyponitrite" RELATED [UniProt:] synonym: "Hyponitrite" RELATED [KEGG COMPOUND:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:130273 "Gmelin Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:50115 [Term] id: CHEBI:29773 name: aminooxidanide def: "A nitrogen oxoanion that has formula H2NO." [] synonym: "aminooxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H2NO](-)" RELATED [IUPAC:] synonym: "azanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKINMCYCKHYFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:15429 [Term] id: CHEBI:55327 name: ethylnitronate def: "A nitrogen oxoanion arising from deprotonation of nitroethane." [] synonym: "Nitroethane anion" RELATED [ChemIDplus:] synonym: "aci-Nitroethane ion(1-)" RELATED [ChemIDplus:] synonym: "Ethanenitronate" RELATED [ChemIDplus:] synonym: "Nitroethane aci-anion" RELATED [ChemIDplus:] synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YERBBVNYIKLXDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19577534 "PubMed citation" xref: ChemIDplus:25590-58-3 "CAS Registry Number" is_a: CHEBI:33458 [Term] id: CHEBI:33461 name: phosphorus oxoanion synonym: "phosphorus oxoanions" RELATED [ChEBI:] synonym: "phosphorus oxoanion" EXACT [ChEBI:] synonym: "oxoanions of phosphorus" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:26082 is_a: CHEBI:24834 [Term] id: CHEBI:29198 name: phosphinate def: "A phosphorus oxoanion that has formula H2O2P." [] synonym: "dihydridodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2O2](-)" RELATED [IUPAC:] synonym: "PH2O2(-)" RELATED [IUPAC:] synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1070 "Gmelin Registry Number" xref: MetaCyc:CPD-27 "MetaCyc" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:29031 [Term] id: CHEBI:16215 name: phosphonate(2-) alt_id: CHEBI:8154 alt_id: CHEBI:14820 alt_id: CHEBI:39856 def: "A phosphorus oxoanion that has formula HO3P." [] synonym: "PHO3(2-)" RELATED [IUPAC:] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PHO3](2-)" RELATED [IUPAC:] synonym: "phosphonate" RELATED [IUPAC:] synonym: "Phosphonate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHONATE" RELATED [PDBeChem:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1618 "Gmelin Registry Number" xref: MetaCyc:PHOSPHONATE "MetaCyc" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: PDBeChem:2PO "PDBeChem" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:33462 [Term] id: CHEBI:30931 name: phosphonato group synonym: "-P(O)(O(-))2" RELATED [IUPAC:] synonym: "dioxidooxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonato" EXACT IUPAC_NAME [IUPAC:] synonym: "((-)O)2P(O)-" RELATED [IUPAC:] synonym: "-PO3(2-)" RELATED [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16215 relationship: is_substituent_group_from CHEBI:43474 is_a: CHEBI:64776 [Term] id: CHEBI:30989 name: 1-aminocyclopropylphosphonate(2-) def: "An organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." [] synonym: "1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3P" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:44158 is_a: CHEBI:59635 [Term] id: CHEBI:530615 name: cidofovir(2-) def: "The dianion obtained by removal of two protons from the phosphonic acid group of cidofovir." [] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "cidofovir" RELATED [ChEMBL:] synonym: "cidofovir dianion" RELATED [ChEBI:] synonym: "C8H12N3O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn(C[C@@H](CO)OCP([O-])([O-])=O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFCHDSQECPREK-LURJTMIESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4710958 "Beilstein Registry Number" xref: ChEMBL:17438061 "PubMed citation" is_a: CHEBI:38337 is_a: CHEBI:16215 relationship: is_conjugate_base_of CHEBI:3696 [Term] id: CHEBI:33462 name: phosphonate(1-) def: "A phosphorus oxoanion that has formula H2O3P." [] synonym: "[PHO2(OH)](-)" RELATED [IUPAC:] synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen phosphonate" RELATED [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:16215 relationship: is_conjugate_base_of CHEBI:44976 [Term] id: CHEBI:44158 name: 1-aminocyclopropylphosphonate(1-) alt_id: CHEBI:44157 alt_id: CHEBI:30988 def: "An organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." [] synonym: "1-aminocyclopropanephosphonate" RELATED [ChemIDplus:] synonym: "1-AMINOCYCLOPROPYLPHOSPHONATE" RELATED [PDBeChem:] synonym: "hydrogen 1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO3P" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108168-60-1 "CAS Registry Number" xref: PDBeChem:MLP "PDBeChem" is_a: CHEBI:59635 relationship: has_functional_parent CHEBI:33462 relationship: is_conjugate_acid_of CHEBI:30989 relationship: is_conjugate_base_of CHEBI:30987 [Term] id: CHEBI:29262 name: diphosphonate(2-) def: "A phosphorus oxoanion that has formula H2O5P2." [] synonym: "diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "P2H2O5(2-)" RELATED [IUPAC:] synonym: "[O2P(H)OP(H)(O)2](2-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(hydridodioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:184739 "Gmelin Registry Number" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:33463 [Term] id: CHEBI:18036 name: triphosphate(5-) alt_id: CHEBI:9744 alt_id: CHEBI:5926 def: "A triphosphate ion that has formula O10P3." [] synonym: "bis(tetraoxidophosphato)dioxidophosphate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P3O10(5-)" RELATED [IUPAC:] synonym: "catena-triphosphate" RELATED [IUPAC:] synonym: "Triphosphate" RELATED [KEGG COMPOUND:] synonym: "Tripolyphosphate" RELATED [KEGG COMPOUND:] synonym: "Inorganic triphosphate" RELATED [KEGG COMPOUND:] synonym: "O10P3" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:4290 "Gmelin Registry Number" xref: ChemIDplus:14127-68-5 "CAS Registry Number" xref: Gmelin:28089 "Gmelin Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" xref: KEGG COMPOUND:C03279 "KEGG COMPOUND" is_a: CHEBI:33461 is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:48316 [Term] id: CHEBI:33463 name: diphosphonate(1-) def: "A phosphorus oxoanion that has formula H3O5P2." [] synonym: "HP2H2O5(-)" RELATED [IUPAC:] synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" RELATED [ChEBI:] synonym: "H3O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:29262 relationship: is_conjugate_base_of CHEBI:29205 [Term] id: CHEBI:35780 name: phosphate ion synonym: "Pi" RELATED [ChEBI:] synonym: "phosphate" RELATED [ChEBI:] synonym: "phosphate ions" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:18367 name: phosphate(3-) alt_id: CHEBI:7793 alt_id: CHEBI:14791 alt_id: CHEBI:45024 def: "A phosphate ion that has formula O4P." [] synonym: "PO4(3-)" RELATED [IUPAC:] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO4](3-)" RELATED [IUPAC:] synonym: "Orthophosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHATE ION" RELATED [PDBeChem:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3903772 "Beilstein Registry Number" xref: ChEBI:PO4 "PDBeChem" xref: ChemIDplus:14265-44-2 "CAS Registry Number" xref: Gmelin:1997 "Gmelin Registry Number" xref: KEGG COMPOUND:14265-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C00009 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:43474 is_a: CHEBI:35780 [Term] id: CHEBI:43474 name: hydrogenphosphate alt_id: CHEBI:29139 alt_id: CHEBI:43470 def: "A phosphate ion that has formula HO4P." [] synonym: "[P(OH)O3](2-)" RELATED [MolBase:] synonym: "[PO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen phosphate" RELATED [ChEBI:] synonym: "HPO4(2-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "INORGANIC PHOSPHATE GROUP" RELATED [PDBeChem:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MolBase:1628 "MolBase" xref: Gmelin:1998 "Gmelin Registry Number" xref: PDBeChem:PI "PDBeChem" xref: PDBeChem:IPS "PDBeChem" relationship: is_conjugate_base_of CHEBI:39745 relationship: is_conjugate_acid_of CHEBI:18367 is_a: CHEBI:35780 [Term] id: CHEBI:39745 name: dihydrogenphosphate alt_id: CHEBI:29137 alt_id: CHEBI:39739 def: "A phosphate ion that has formula H2O4P." [] synonym: "H2PO4(-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogentetraoxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "DIHYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1999 "Gmelin Registry Number" xref: PDBeChem:2HP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:43474 relationship: is_conjugate_base_of CHEBI:26078 is_a: CHEBI:35780 [Term] id: CHEBI:62982 name: ammonium dihydrogen phosphate def: "The ammonium salt of phosphoric acid (molar ratio 1:1)." [] synonym: "Ammonium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "Primary ammonium phosphate" RELATED [ChemIDplus:] synonym: "Ammonium monophosphate" RELATED [ChemIDplus:] synonym: "Monoammonium hydrogen phosphate" RELATED [ChemIDplus:] synonym: "Ammonium orthophosphate dihydrogen" RELATED [ChemIDplus:] synonym: "monoammonium phosphate" RELATED [SUBMITTER:] synonym: "ammonium dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium acid phosphate" RELATED [ChemIDplus:] synonym: "Monoammonium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "Monobasic ammonium phosphate" RELATED [ChemIDplus:] synonym: "Monoammonium acid phosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, monoammonium salt" RELATED [ChemIDplus:] synonym: "Ammonium dihydrophosphate" RELATED [ChemIDplus:] synonym: "Monoammonium orthophosphate" RELATED [ChemIDplus:] synonym: "Ammonium monobasic phosphate" RELATED [ChemIDplus:] synonym: "Monoammonium dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "Ammonium diacid phosphate" RELATED [ChemIDplus:] synonym: "Monoammonium phosphate" RELATED [ChemIDplus:] synonym: "Dihydrogen ammonium phosphate" RELATED [ChemIDplus:] synonym: "Ammonium biphosphate" RELATED [ChemIDplus:] synonym: "H6NO4P" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])([H])[H].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVGISIMTYGQHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11461082 "Reaxys Registry Number" xref: CiteXplore:20338805 "PubMed citation" xref: ChemIDplus:7722-76-1 "CAS Registry Number" xref: CiteXplore:18585075 "PubMed citation" is_a: CHEBI:47704 relationship: has_part CHEBI:39745 [Term] id: CHEBI:29925 name: hydroxidotrioxidophosphate(.1-) def: "A phosphate ion that has formula HO4P." [] synonym: "HOPO3(.-)" RELATED [IUPAC:] synonym: "[PO3(OH)](.-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:35780 relationship: is_conjugate_acid_of CHEBI:29932 [Term] id: CHEBI:29932 name: tetraoxidophosphate(.2-) def: "A phosphate ion that has formula O4P." [] synonym: "tetraoxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO4(.2-)" RELATED [IUPAC:] synonym: "[PO4](.2-)" RELATED [ChEBI:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:558515 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:35780 relationship: is_conjugate_base_of CHEBI:29925 [Term] id: CHEBI:35782 name: diphosphate ion alt_id: CHEBI:14177 alt_id: CHEBI:35781 synonym: "diphosphate ions" RELATED [ChEBI:] synonym: "PPi" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:33017 name: diphosphate(1-) def: "A diphosphate ion that has formula H3O7P2." [] synonym: "H3P2O7(-)" RELATED [IUPAC:] synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O7P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:185086 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:45212 relationship: is_conjugate_base_of CHEBI:29888 is_a: CHEBI:35782 [Term] id: CHEBI:45212 name: diphosphate(2-) alt_id: CHEBI:45208 alt_id: CHEBI:33018 def: "A diphosphate ion that has formula H2O7P2." [] synonym: "PYROPHOSPHATE 2-" RELATED [PDBeChem:] synonym: "H2P2O7(2-)" RELATED [IUPAC:] synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O7P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:POP "PDBeChem" xref: Gmelin:185085 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33017 relationship: is_conjugate_acid_of CHEBI:33019 is_a: CHEBI:35782 [Term] id: CHEBI:33019 name: diphosphate(3-) def: "A diphosphate ion that has formula HO7P2." [] synonym: "HP2O7(3-)" RELATED [IUPAC:] synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO7P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:185088 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45212 relationship: is_conjugate_acid_of CHEBI:18361 is_a: CHEBI:35782 [Term] id: CHEBI:18361 name: diphosphate(4-) alt_id: CHEBI:42009 alt_id: CHEBI:13420 def: "A diphosphate ion that has formula O7P2." [] synonym: "pyrophosphate ion" RELATED [ChemIDplus:] synonym: "[O3POPO3](4-)" RELATED [IUPAC:] synonym: "PPi" RELATED [KEGG COMPOUND:] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphate" RELATED [KEGG COMPOUND:] synonym: "P2O7(4-)" RELATED [IUPAC:] synonym: "Diphosphat" RELATED [ChEBI:] synonym: "Pyrophosphat" RELATED [ChEBI:] synonym: "Pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "DIPHOSPHATE" RELATED [PDBeChem:] synonym: "O7P2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: ChemIDplus:14000-31-8 "CAS Registry Number" xref: Gmelin:26938 "Gmelin Registry Number" xref: PDBeChem:DPO "PDBeChem" relationship: is_conjugate_base_of CHEBI:33019 is_a: CHEBI:35782 [Term] id: CHEBI:26045 name: phosphite ion is_a: CHEBI:33461 [Term] id: CHEBI:45064 name: phosphite(3-) alt_id: CHEBI:29197 alt_id: CHEBI:45060 def: "A phosphite ion that has formula O3P." [] synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](3-)" RELATED [IUPAC:] synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphit" RELATED [ChEBI:] synonym: "PO3(3-)" RELATED [IUPAC:] synonym: "phosphite" RELATED [IUPAC:] synonym: "PHOSPHITE ION" RELATED [PDBeChem:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3P/c1-4(2)3/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQSJGOWTSHOLKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68617 "Gmelin Registry Number" xref: PDBeChem:PO3 "PDBeChem" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:29259 [Term] id: CHEBI:29258 name: dihydrogenphosphite def: "A phosphite ion that has formula H2O3P." [] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PO3(-)" RELATED [IUPAC:] synonym: "dihydrogen phosphite" RELATED [ChEBI:] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO(OH)2] (-)" RELATED [IUPAC:] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLBIZNCSZLTDPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558293 "Gmelin Registry Number" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:36361 relationship: is_conjugate_acid_of CHEBI:29259 [Term] id: CHEBI:29930 name: trioxidophosphate(.2-) def: "A dihydrogenphosphite that has formula O3P." [] synonym: "PO3(.2-)" RELATED [IUPAC:] synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](.2-)" RELATED [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3P/c1-4(2)3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVQGZXCFEVOXIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29258 is_a: CHEBI:36876 [Term] id: CHEBI:29259 name: hydrogenphosphite def: "A phosphite ion that has formula HO3P." [] synonym: "hydrogen phosphite" RELATED [IUPAC:] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HPO3(2-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBHRVZIGDIUCJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323302 "Gmelin Registry Number" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:29258 relationship: is_conjugate_acid_of CHEBI:45064 [Term] id: CHEBI:29927 name: hydroxidodioxidophosphate(.1-) def: "A phosphite ion that has formula HO3P." [] synonym: "hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)](.-)" RELATED [IUPAC:] synonym: "HOPO2(.-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWXVWTQBRAAURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26045 is_a: CHEBI:36876 [Term] id: CHEBI:30932 name: trioxidophosphate(1-) def: "A phosphorus oxoanion that has formula O3P." [] synonym: "trioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](-)" RELATED [ChEBI:] synonym: "PO3(-)" RELATED [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEZVMMHDMIWARA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:81832 "Gmelin Registry Number" is_a: CHEBI:33461 [Term] id: CHEBI:29926 name: hydroxidooxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO2P." [] synonym: "HOPO(.-)" RELATED [IUPAC:] synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:] synonym: "[PO(OH)](.-)" RELATED [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "O[P][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2P/c1-3-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHBPWUCJNTURSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2220649 "Gmelin Registry Number" is_a: CHEBI:33461 is_a: CHEBI:36876 [Term] id: CHEBI:44951 name: dioxidophosphate(1-) alt_id: CHEBI:44950 alt_id: CHEBI:36362 def: "A phosphorus oxoanion that has formula O2P." [] synonym: "HYPOPHOSPHITE" RELATED [PDBeChem:] synonym: "PO2(-)" RELATED [IUPAC:] synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "[PO2](-)" RELATED [ChEBI:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "[O-]P=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PO2 "PDBeChem" xref: NIST Chemistry WebBook:20499-58-5 "CAS Registry Number" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:36363 [Term] id: CHEBI:29928 name: (dioxido)hydroxidodioxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO5P." [] synonym: "(dioxido)hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOPO4(.-)" RELATED [IUPAC:] synonym: "[PO2(OH)(OO)](.-)" RELATED [IUPAC:] synonym: "HO5P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1241923 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:29933 [Term] id: CHEBI:29933 name: (dioxido)trioxidophosphate(.2-) def: "A phosphorus oxoanion that has formula O5P." [] synonym: "[PO3(OO)](.2-)" RELATED [ChEBI:] synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO5(.2-)" RELATED [IUPAC:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1242420 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:29928 [Term] id: CHEBI:29285 name: peroxydiphosphate def: "A phosphorus oxoanion that has formula O8P2." [] synonym: "mu-peroxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3POOPO3](4-)" RELATED [IUPAC:] synonym: "[P2O8](4-)" RELATED [IUPAC:] synonym: "peroxydiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O8P2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NUGJFLYPGQISPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:16144 name: selenophosphate alt_id: CHEBI:15078 alt_id: CHEBI:9101 def: "A phosphorus oxoanion that has formula O3PSe." [] synonym: "[PO3Se](3-)" RELATED [IUPAC:] synonym: "trioxidoselenidophosphate(3-)" RELATED [IUPAC:] synonym: "selenophosphate" EXACT [UniProt:] synonym: "Selenophosphate" EXACT [KEGG COMPOUND:] synonym: "O3PSe" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:15266 name: triphosphate ion synonym: "triphosphate ions" RELATED [ChEBI:] synonym: "Triphosphat" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:48313 name: triphosphate(1-) def: "A triphosphate ion that has formula H4O10P3." [] synonym: "H4P3O10(-)" RELATED [IUPAC:] synonym: "tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2467334 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:39949 relationship: is_conjugate_acid_of CHEBI:48314 [Term] id: CHEBI:48314 name: triphosphate(2-) def: "A triphosphate ion that has formula H3O10P3." [] synonym: "H3P3O10(2-)" RELATED [IUPAC:] synonym: "trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O10P3" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1007259 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_acid_of CHEBI:48315 relationship: is_conjugate_base_of CHEBI:48313 [Term] id: CHEBI:48315 name: triphosphate(3-) def: "A triphosphate ion that has formula H2O10P3." [] synonym: "H2P3O10(3-)" RELATED [IUPAC:] synonym: "dihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O10P3" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:330457 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:48314 relationship: is_conjugate_acid_of CHEBI:48316 [Term] id: CHEBI:48316 name: triphosphate(4-) def: "A triphosphate ion that has formula HO10P3." [] synonym: "hydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HP3O10(4-)" RELATED [IUPAC:] synonym: "HO10P3" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:365536 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_acid_of CHEBI:18036 relationship: is_conjugate_base_of CHEBI:48315 [Term] id: CHEBI:57801 name: cyclotriphosphate(3-) def: "Trianion of cyclotriphosphoric acid; major species at pH 7.3." [] synonym: "cyclotriphosphate trianion" RELATED [ChEBI:] synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O9P3" RELATED FORMULA [ChEBI:] synonym: "[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZSFNUJOCKMOGB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:185242 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16517 is_a: CHEBI:15266 [Term] id: CHEBI:33125 name: oxidophosphate(1-) def: "A phosphorus oxoanion that has formula OP." [] synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO(-)" RELATED [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "O=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OP/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFBRJKRKUUTKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:29283 name: peroxyphosphate def: "A phosphorus oxoanion that has formula O5P." [] synonym: "peroxyphosphate" EXACT [IUPAC:] synonym: "[PO5](3-)" RELATED [IUPAC:] synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3(OO)](3-)" RELATED [IUPAC:] synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O-]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNNOLHYOHFJKL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164368 "Gmelin Registry Number" is_a: CHEBI:33461 [Term] id: CHEBI:58618 name: hydrogenselenophosphate def: "Dianionic form of selenophosphoric acid." [] synonym: "hydrogen phosphoroselenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3PSe" RELATED FORMULA [ChEBI:] synonym: "OP([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324118 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29269 is_a: CHEBI:33461 [Term] id: CHEBI:16838 name: polyphosphate alt_id: CHEBI:8315 alt_id: CHEBI:63301 alt_id: CHEBI:18842 alt_id: CHEBI:14861 def: "The phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units." [] synonym: "O4P(O3P)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:52641 [Term] id: CHEBI:35776 name: arsenic oxoanion synonym: "arsenic oxoanion" EXACT [ChEBI:] synonym: "arsenic oxoanions" RELATED [ChEBI:] synonym: "oxoanions of arsenic" RELATED [ChEBI:] is_a: CHEBI:22632 is_a: CHEBI:33459 [Term] id: CHEBI:29845 name: arsinite def: "An arsenic oxoanion that has formula H2AsO." [] synonym: "dihydridooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinite" EXACT [IUPAC:] synonym: "AsH2O(-)" RELATED [IUPAC:] synonym: "[AsH2O](-)" RELATED [ChEBI:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNYIGSRRUOMGQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29844 [Term] id: CHEBI:22629 name: arsenate ion synonym: "arsenate ions" RELATED [ChEBI:] synonym: "arsenate" RELATED [ChEBI:] synonym: "arsenate anions" RELATED [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:29125 name: arsenate(3-) alt_id: CHEBI:2844 alt_id: CHEBI:13856 def: "An arsenate ion resulting from the removal of three protons from arsenic acid." [] synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO4(3-)" RELATED [IUPAC:] synonym: "ARSENATE" RELATED [PDBeChem:] synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsO4](3-)" RELATED [IUPAC:] synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenate ion" RELATED [KEGG COMPOUND:] synonym: "Arsenate" RELATED [KEGG COMPOUND:] synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15584-04-0 "CAS Registry Number" xref: Reaxys:3661213 "Reaxys Registry Number" xref: MetaCyc:ARSENATE "MetaCyc" xref: PDBeChem:ART "PDBeChem" xref: Gmelin:2291 "Gmelin Registry Number" xref: UM-BBD:c0540 "UM-BBD compID" xref: KEGG COMPOUND:15584-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C11215 "KEGG COMPOUND" is_a: CHEBI:22629 relationship: is_conjugate_base_of CHEBI:48597 [Term] id: CHEBI:48597 name: arsenate(2-) def: "An arsenate ion resulting from the removal of two protons from arsenic acid." [] synonym: "HAsO4(2-)" RELATED [IUPAC:] synonym: "[AsO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO4" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:ARSENATE "MetaCyc" xref: Gmelin:2292 "Gmelin Registry Number" is_a: CHEBI:22629 relationship: is_conjugate_acid_of CHEBI:29125 relationship: is_conjugate_base_of CHEBI:48600 [Term] id: CHEBI:48440 name: arsonato group synonym: "arsonato" EXACT IUPAC_NAME [IUPAC:] synonym: "((-)O)2As(O)-" RELATED [IUPAC:] synonym: "AsO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:48597 is_a: CHEBI:64776 [Term] id: CHEBI:48600 name: arsenate(1-) def: "An arsenate ion resulting from the removal of one proton from arsenic acid." [] synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO4(-)" RELATED [IUPAC:] synonym: "[AsO2(OH)2](-)" RELATED [IUPAC:] synonym: "AsH2O4" RELATED FORMULA [ChEBI:] synonym: "O[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2293 "Gmelin Registry Number" is_a: CHEBI:22629 relationship: is_conjugate_acid_of CHEBI:48597 relationship: is_conjugate_base_of CHEBI:18231 [Term] id: CHEBI:29754 name: arsonate(2-) def: "An arsenic oxoanion that has formula HAsO3." [] synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO3](2-)" RELATED [IUPAC:] synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO3" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:64448 [Term] id: CHEBI:33410 name: arsonite(1-) def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "hydridohydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO(OH)](-)" RELATED [IUPAC:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O2/c2-1-3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFRDTAHDQVRFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_acid_of CHEBI:29753 relationship: is_conjugate_base_of CHEBI:29847 [Term] id: CHEBI:29753 name: arsonite(2-) def: "An arsenic oxoanion that has formula AsHO2." [] synonym: "hydridodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO2](2-)" RELATED [IUPAC:] synonym: "AsHO2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsHO2/c2-1-3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBCULOORJNCSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:33410 [Term] id: CHEBI:14597 name: methylarsonite def: "An arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid." [] synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "methylarsonite" EXACT [UniProt:] synonym: "[As(CH3)O2](2-)" RELATED [ChEBI:] synonym: "CH3AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3AsO2/c1-2(3)4/h1H3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMPSDEOAXJHSLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29753 relationship: is_conjugate_base_of CHEBI:17826 is_a: CHEBI:35776 [Term] id: CHEBI:22633 name: arsenite ion def: "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid." [] synonym: "arsenite ions" RELATED [ChEBI:] synonym: "arsenite anions" RELATED [ChEBI:] is_a: CHEBI:35776 is_a: CHEBI:24834 [Term] id: CHEBI:29866 name: arsenite(3-) alt_id: CHEBI:13857 alt_id: CHEBI:2846 def: "An arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid." [] synonym: "ARSENITE" RELATED [PDBeChem:] synonym: "AsO3(3-)" RELATED [IUPAC:] synonym: "[AsO3](3-)" RELATED [IUPAC:] synonym: "arsenite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenite" RELATED [KEGG COMPOUND:] synonym: "AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWTFKEBRIAXSMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AST "PDBeChem" xref: Gmelin:25868 "Gmelin Registry Number" xref: ChemIDplus:15502-74-6 "CAS Registry Number" xref: KEGG COMPOUND:15502-74-6 "CAS Registry Number" xref: KEGG COMPOUND:C06697 "KEGG COMPOUND" is_a: CHEBI:22633 relationship: is_conjugate_base_of CHEBI:29243 [Term] id: CHEBI:29243 name: arsenite(2-) def: "An arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid." [] synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen arsenite" RELATED [IUPAC:] synonym: "HAsO3(2-)" RELATED [ChEBI:] synonym: "AsHO3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFGWSIMCQVVJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22633 relationship: is_conjugate_acid_of CHEBI:29866 relationship: is_conjugate_base_of CHEBI:29242 [Term] id: CHEBI:29242 name: arsenite(1-) def: "An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid." [] synonym: "dihydrogen arsenite" RELATED [IUPAC:] synonym: "H2AsO3(-)" RELATED [ChEBI:] synonym: "[AsO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLMHYSWFMLWBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22633 relationship: is_conjugate_acid_of CHEBI:29243 relationship: is_conjugate_base_of CHEBI:49900 [Term] id: CHEBI:29846 name: arsinate def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "AsH2O2(-)" RELATED [IUPAC:] synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinate" EXACT [IUPAC:] synonym: "[AsH2(O)2](-)" RELATED [ChEBI:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJWWIRSVNSXUAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29840 [Term] id: CHEBI:16223 name: dimethylarsinate alt_id: CHEBI:4619 alt_id: CHEBI:14171 alt_id: CHEBI:48763 alt_id: CHEBI:23807 def: "The arsenic oxoanion that is the conjugate base of dimethylarsinic acid." [] synonym: "Kakodylat" RELATED [ChEBI:] synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:] synonym: "DMA" RELATED [ChEBI:] synonym: "[As(CH3)2O2](-)" RELATED [ChEBI:] synonym: "Me2AsO2(-)" RELATED [ChEBI:] synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:] synonym: "CACODYLATE ION" RELATED [PDBeChem:] synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21093857 "PubMed citation" xref: CiteXplore:19657532 "PubMed citation" xref: KEGG COMPOUND:C07308 "KEGG COMPOUND" xref: PDBeChem:CAC "PDBeChem" xref: UM-BBD:c0753 "UM-BBD compID" relationship: has_functional_parent CHEBI:29846 relationship: is_conjugate_base_of CHEBI:48765 is_a: CHEBI:35776 [Term] id: CHEBI:64448 name: arsonate(1-) def: "The arsenic oxoanion formed by loss os a single proton from arsonic acid." [] synonym: "hydrogen arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O3" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:15943183 "Reaxys Registry Number" is_a: CHEBI:35776 relationship: is_conjugate_acid_of CHEBI:29754 relationship: is_conjugate_base_of CHEBI:29850 [Term] id: CHEBI:36921 name: antimony oxoanion synonym: "oxoanions of antimony" RELATED [ChEBI:] synonym: "antimony oxoanions" RELATED [ChEBI:] synonym: "antimony oxoanion" EXACT [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:50007 is_a: CHEBI:24834 [Term] id: CHEBI:30295 name: antimonate(3-) def: "An antimony oxoanion that has formula O4Sb." [] synonym: "[SbO4](3-)" RELATED [IUPAC:] synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbO4(3-)" RELATED [IUPAC:] synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Sb/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=RBGMCBHGBSZGGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25932 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_base_of CHEBI:36924 [Term] id: CHEBI:30297 name: antimonite def: "An antimony oxoanion that has formula O3Sb." [] synonym: "[SbO3](3-)" RELATED [ChEBI:] synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbO3(3-)" RELATED [IUPAC:] synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3O.Sb/q3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYAODGLKNBUTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36921 [Term] id: CHEBI:36924 name: antimonate(2-) def: "An antimony oxoanion that has formula HO4Sb." [] synonym: "hydroxidotrioxidoantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SbO3(OH)](2-)" RELATED [IUPAC:] synonym: "HSbO4(2-)" RELATED [IUPAC:] synonym: "HO4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAGSZIYMKBMMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323700 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_acid_of CHEBI:30295 relationship: is_conjugate_base_of CHEBI:36923 [Term] id: CHEBI:36923 name: antimonate(1-) def: "An antimony oxoanion that has formula H2O4Sb." [] synonym: "dihydroxidodioxidoantimonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SbO4(-)" RELATED [IUPAC:] synonym: "[SbO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCPLSHWCQUYGTN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:323701 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_acid_of CHEBI:36924 relationship: is_conjugate_base_of CHEBI:30294 [Term] id: CHEBI:33485 name: chalcogen oxoanion synonym: "chalcogen oxoanions" RELATED [ChEBI:] synonym: "chalcogen oxoanion" EXACT [ChEBI:] is_a: CHEBI:33304 is_a: CHEBI:35406 [Term] id: CHEBI:33482 name: sulfur oxoanion synonym: "sulfur oxoanions" RELATED [ChEBI:] synonym: "oxoanions of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoanion" EXACT [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:33485 [Term] id: CHEBI:15987 name: trithionate(2-) alt_id: CHEBI:11095 alt_id: CHEBI:9749 alt_id: CHEBI:15267 alt_id: CHEBI:27152 def: "A sulfur oxide that has formula O6S3." [] synonym: "2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trithionat" RELATED [ChEBI:] synonym: "(O(3)S.S.SO(3))(2-)" RELATED [UniProt:] synonym: "[S3O6](2-)" RELATED [IUPAC:] synonym: "[O3SSSO3](2-)" RELATED [IUPAC:] synonym: "(O3S.S.SO3)2-" RELATED [KEGG COMPOUND:] synonym: "Trithionate" RELATED [KEGG COMPOUND:] synonym: "O6S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-]S(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15579-17-6 "CAS Registry Number" xref: Gmelin:142337 "Gmelin Registry Number" xref: KEGG COMPOUND:C01861 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33483 is_a: CHEBI:48154 [Term] id: CHEBI:33483 name: trithionate(1-) def: "A sulfur oxoanion that has formula HO6S3." [] synonym: "[HS3O6](-)" RELATED [ChEBI:] synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SSS(O)2(OH)](-)" RELATED [ChEBI:] synonym: "HO6S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1746128 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:15987 relationship: is_conjugate_base_of CHEBI:29210 [Term] id: CHEBI:16189 name: sulfate alt_id: CHEBI:9335 alt_id: CHEBI:45687 alt_id: CHEBI:15135 def: "An inorganic anion that has formula O4S." [] synonym: "[SO4](2-)" RELATED [IUPAC:] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO4(2-)" RELATED [IUPAC:] synonym: "sulphate" RELATED [ChEBI:] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphate ion" RELATED [ChEBI:] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfate" EXACT [KEGG COMPOUND:] synonym: "SULFATE ION" RELATED [PDBeChem:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14808-79-8 "CAS Registry Number" xref: Beilstein:3648446 "Beilstein Registry Number" xref: Gmelin:2120 "Gmelin Registry Number" xref: KEGG COMPOUND:C00059 "KEGG COMPOUND" xref: PDBeChem:SO4 "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:45696 is_a: CHEBI:48154 is_a: CHEBI:24834 [Term] id: CHEBI:58958 name: organosulfate oxoanion def: "An organic anion of general formula RS(=O)2O(-) where R is an organyl group." [] synonym: "organosulfate oxoanions" RELATED [ChEBI:] synonym: "O4SR" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 relationship: has_functional_parent CHEBI:16189 relationship: is_conjugate_base_of CHEBI:25704 is_a: CHEBI:33482 [Term] id: CHEBI:23872 name: dodecyl sulfate def: "An organosulfate oxoanion that has formula C12H25O4S." [] synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H25O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0563 "UM-BBD compID" xref: Gmelin:336103 "Gmelin Registry Number" xref: Beilstein:1820003 "Beilstein Registry Number" relationship: has_role CHEBI:35703 relationship: is_conjugate_base_of CHEBI:45599 is_a: CHEBI:58958 [Term] id: CHEBI:8984 name: sodium dodecyl sulfate def: "An alkyl sulfate that has formula C12H25NaO4S." [] synonym: "sodium lauryl sulphate" RELATED [ChemIDplus:] synonym: "sodium dodecyl sulphate" RELATED [ChemIDplus:] synonym: "SDS" RELATED [KEGG COMPOUND:] synonym: "sodium dodecylsulfate" RELATED [ChemIDplus:] synonym: "Sodium lauryl sulfate" RELATED [KEGG COMPOUND:] synonym: "SLS" RELATED [ChemIDplus:] synonym: "C12H25NaO4S" RELATED FORMULA [ChEBI:] synonym: "C12H25O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11166 "KEGG COMPOUND" xref: Beilstein:3599286 "Beilstein Registry Number" xref: ChEMBL:130211 "ChEMBL COMPOUND" xref: ChemIDplus:151-21-3 "CAS Registry Number" xref: Gmelin:117722 "Gmelin Registry Number" xref: KEGG COMPOUND:151-21-3 "CAS Registry Number" relationship: has_role CHEBI:27780 relationship: has_part CHEBI:23872 is_a: CHEBI:29281 relationship: has_role CHEBI:50533 [Term] id: CHEBI:58028 name: 6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol def: "The conjugate base of 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol." [] synonym: "C22H35O22SR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17139 is_a: CHEBI:58958 [Term] id: CHEBI:59696 name: steroid sulfate oxoanion def: "A steroid sulfonic acid derivative in which an oxygen atom of the sulfate group(s) has been deprotonated." [] synonym: "steroid sulfate anions" RELATED [ChEBI:] synonym: "steroid sulphate anion" RELATED [ChEBI:] is_a: CHEBI:58958 is_a: CHEBI:50160 [Term] id: CHEBI:58808 name: 5beta-scymnol sulfate(1-) def: "Conjugate base of 5beta-scymnol sulfate." [] synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-scymnol sulfate anion" RELATED [ChEBI:] synonym: "C27H47O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUSPYUETNXNRO-JWBDLDPOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7697279 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50107 is_a: CHEBI:59696 [Term] id: CHEBI:58809 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) def: "Conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion" RELATED [ChEBI:] synonym: "C24H41O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZKSSHAWFCVDU-JLIFGLSWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11197773 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50109 is_a: CHEBI:59696 [Term] id: CHEBI:58877 name: glycochenodeoxycholate 7-sulfate(2-) def: "Dianion of glycochenodeoxycholic acid 7-sulfate arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfonatooxy)-5beta-cholan-24-yl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H41NO8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52031 is_a: CHEBI:59696 [Term] id: CHEBI:60007 name: sulfoglycolithocholate(2-) def: "Dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3." [] synonym: "sulfoglycolithocholate" RELATED [UniProt:] synonym: "N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H41NO7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXBAFXQVZOILS-OETIFKLTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:9347 is_a: CHEBI:59696 is_a: CHEBI:50160 [Term] id: CHEBI:60050 name: estrone 3-sulfate(1-) def: "The conjugate base of estrone 3-sulfate; major species at pH 7.3." [] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "estrone 3-sulfate anion" RELATED [ChEBI:] synonym: "estrone 3-sulfate" RELATED [UniProt:] synonym: "C18H21O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59696 relationship: is_conjugate_base_of CHEBI:17474 [Term] id: CHEBI:57782 name: cortisol 21-sulfate(1-) def: "Conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3." [] synonym: "cortisol 21-sulfate anion" RELATED [ChEBI:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H29O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOVLCJDINAUYJW-VWUMJDOOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5182572 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16473 is_a: CHEBI:59696 [Term] id: CHEBI:57905 name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate(1-) def: "The conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3." [] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate anion" RELATED [ChEBI:] synonym: "17-oxoandrost-5-en-3beta-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dehydroepiandrosterone sulfate" RELATED [ChEBI:] synonym: "C19H27O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3916013 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16814 is_a: CHEBI:59696 [Term] id: CHEBI:58301 name: taurolithocholic acid sulfate(2-) def: "A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3." [] synonym: "2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "taurolithocholic acid sulfate dianion" RELATED [ChEBI:] synonym: "C26H43NO8S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:17108237 "PubMed citation" xref: Reaxys:11068969 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17864 is_a: CHEBI:59696 [Term] id: CHEBI:58881 name: N-acetyl-D-hexosamine 1-phosphate(2-) def: "Dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "2-acetamido-2-deoxy-1-O-phosphonatohexopyranose" RELATED [IUPAC:] synonym: "[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxyhexopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52079 is_a: CHEBI:58958 [Term] id: CHEBI:57531 name: L-serine O-sulfate(1-) def: "Conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen." [] synonym: "(2S)-2-ammonio-3-(sulfonatooxy)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFZGUGJDVUUGLK-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15829 is_a: CHEBI:58958 [Term] id: CHEBI:58021 name: glucotropeolin(1-) def: "The conjugate base of glucotropeolin; major species at pH 7.3." [] synonym: "1-S-[2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucotropeolin anion" RELATED [ChEBI:] synonym: "glucotropeolin" RELATED [UniProt:] synonym: "C14H18NO9S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1671233 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17127 is_a: CHEBI:58958 [Term] id: CHEBI:60091 name: alpha,alpha-trehalose-2-sulfate(1-) def: "The conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group." [] synonym: "alpha,alpha-trehalose-2-sulfate anion" RELATED [ChEBI:] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O14S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVFKPISWLUJJIJ-LIZSDCNHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:58958 relationship: has_functional_parent CHEBI:16551 relationship: is_conjugate_base_of CHEBI:60114 [Term] id: CHEBI:60092 name: SL659 def: "The 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose." [] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H51O15S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKFSXZFFUZRYPP-FJUFGMPQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:60117 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:58958 is_a: CHEBI:62552 [Term] id: CHEBI:60093 name: SL1278 def: "A derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions." [] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H129O17S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLBEYZSJQKXCL-GSWBZTEGSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:60117 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:58958 is_a: CHEBI:62552 [Term] id: CHEBI:60094 name: sulfolipid-1(1-) def: "The conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group." [] synonym: "SL-1" RELATED [ChEBI:] synonym: "sulfolipid-1" RELATED [SUBMITTER:] synonym: "6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfolipid-1 anion" RELATED [ChEBI:] synonym: "C148H285O20S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVUBWEWWCKPWSI-XCRVQMKQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:58958 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:60117 relationship: is_conjugate_base_of CHEBI:26828 is_a: CHEBI:62552 [Term] id: CHEBI:60095 name: S881 def: "Anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H79O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRERNRFGEDFLDC-ZPVGBEQKSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18928249 "PubMed citation" is_a: CHEBI:58958 [Term] id: CHEBI:57806 name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) def: "Tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate tetraanion" RELATED [ChEBI:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" RELATED [UniProt:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O23P2S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPADIYKTUSHKJJ-RXKPRGQLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16544 is_a: CHEBI:59737 is_a: CHEBI:58958 [Term] id: CHEBI:57813 name: quercetin 3,3',7-trissulfate(3-) def: "Trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups; major species at pH 7.3." [] synonym: "quercetin 3,3',7-trissulfate" RELATED [UniProt:] synonym: "quercetin 3,3',7-trissulfate trianion" RELATED [ChEBI:] synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfonatooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H7O16S3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSKELVNYRIPTL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6557088 "Beilstein Registry Number" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:16557 [Term] id: CHEBI:57904 name: D-glucose 6-sulfate(1-) def: "Conjugate base of D-glucose 6-sulfate; major species at pH 7.3." [] synonym: "6-O-sulfonato-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 6-sulfate anion" RELATED [ChEBI:] synonym: "C6H11O9S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCUVLMCXSDWQQC-SLPGGIOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3910100 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16809 is_a: CHEBI:58958 [Term] id: CHEBI:57935 name: oxidized Watasenia luciferin(2-) def: "Dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3." [] synonym: "oxidized Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "4-(6-benzyl-5-{[4-(sulfonatooxy)phenyl]acetamido}pyrazin-2-yl)phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidised Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "oxidised Watasenia luciferin(2-)" RELATED [ChEBI:] synonym: "C25H19N3O9S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGFBCOUXJVZJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:OXIDIZED-WATASEMIA-LUCIFERIN "MetaCyc" relationship: is_conjugate_base_of CHEBI:16877 is_a: CHEBI:58958 [Term] id: CHEBI:58102 name: 2-N,6-O-disulfonato-D-glucosamine(2-) def: "Dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3." [] synonym: "2-N,6-O-disulfonato-D-glucosamine dianion" RELATED [ChEBI:] synonym: "2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N,6-O-disulfonato-D-glucosamine" RELATED [ChEBI:] synonym: "C6H11NO11S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQSMUQUKNCGJCT-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17316 is_a: CHEBI:58958 [Term] id: CHEBI:58188 name: UDP-N-acetyl-D-galactosamine 4-sulfate(3-) def: "Trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate trianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H24N3O20P2S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITVFJXYJMFKBES-RXKPRGQLSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17550 is_a: CHEBI:59737 is_a: CHEBI:58958 [Term] id: CHEBI:58229 name: Watasenia luciferin(2-) def: "A doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3." [] synonym: "Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfonatooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H19N3O9S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTGHKNQEZNRQKY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17675 is_a: CHEBI:58958 [Term] id: CHEBI:58242 name: Renilla luciferyl sulfate(1-) def: "An organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3." [] synonym: "Renilla luciferyl sulfate" RELATED [ChEBI:] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Renilla luciferyl sulfate anion" RELATED [ChEBI:] synonym: "C26H20N3O5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTNBXHOBWPZGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17706 is_a: CHEBI:58958 [Term] id: CHEBI:58243 name: 5'-adenylyl sulfate(2-) def: "An organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3." [] synonym: "5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-adenylyl sulfate dianion" RELATED [ChEBI:] synonym: "adenosine 5'-phosphosulfate" RELATED [UniProt:] synonym: "C10H12N5O10PS" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17709 is_a: CHEBI:58958 is_a: CHEBI:58945 [Term] id: CHEBI:58254 name: quercetin 3-sulfate(2-) def: "A flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3." [] synonym: "quercetin 3-sulfate dianion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8O10S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAYVNOVGHZZLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:60038 is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:17730 [Term] id: CHEBI:58261 name: methyl sulfate(1-) def: "An organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3." [] synonym: "methyl sulfate anion" RELATED [ChEBI:] synonym: "methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O4S" RELATED FORMULA [ChEBI:] synonym: "COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:1857250 "Reaxys Registry Number" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:17760 [Term] id: CHEBI:58305 name: quercetin 3,3'-bissulfate(3-) def: "A flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3." [] synonym: "quercetin 3,3'-bissulfate" RELATED [UniProt:] synonym: "quercetin 3,3'-bissulfate trianion" RELATED [ChEBI:] synonym: "2-hydroxy-5-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CVENNDDRCHLONB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 is_a: CHEBI:60038 relationship: is_conjugate_base_of CHEBI:17875 [Term] id: CHEBI:58339 name: 3'-phosphonato-5'-adenylyl sulfate(4-) def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3." [] synonym: "3'-phosphonato-5'-adenylyl sulfate tetraanion" RELATED [ChEBI:] synonym: "3'-phosphoadenosine-5'-phosphosulfate" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonato-5'-adenylyl sulfate" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate" RELATED [ChEBI:] synonym: "3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "PAPS(4-)" RELATED [ChEBI:] synonym: "PAPS" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate(4-)" RELATED [ChEBI:] synonym: "PAPS tetraanion" RELATED [ChEBI:] synonym: "C10H11N5O13P2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:8173805 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17980 is_a: CHEBI:58945 is_a: CHEBI:58958 [Term] id: CHEBI:58353 name: quercetin-7-olate 3,4'-bissulfate(3-) def: "A flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3." [] synonym: "quercetin 3,4'-bissulfate" RELATED [UniProt:] synonym: "2-hydroxy-4-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "quercetin-7-olate 3,4'-bissulfate" RELATED [ChEBI:] synonym: "quercetin 3,4'-bissulfate trianion" RELATED [ChEBI:] synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUUFJLJGMRBUTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:18030 is_a: CHEBI:60038 [Term] id: CHEBI:58377 name: L-tyrosine methyl ester 4-sulfate(1-) def: "An organosulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3." [] synonym: "L-tyrosine methyl ester 4-sulfate anion" RELATED [ChEBI:] synonym: "L-tyrosine methyl ester 4-sulfate" RELATED [ChEBI:] synonym: "methyl O-sulfonato-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12NO6S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDFIILFQPTRLI-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18103 is_a: CHEBI:58958 [Term] id: CHEBI:61041 name: 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose def: "An organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group" [] synonym: "2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSSIKYJYLIRCAK-UHDFQWBXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61044 [Term] id: CHEBI:61046 name: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine def: "An organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group." [] synonym: "beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc(1-)" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc(1-)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "C22H37N2O19S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTKWKEUJYJLARJ-VNYNYHFESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61047 [Term] id: CHEBI:61054 name: 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-) def: "A doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" [] synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc(2-)" RELATED [ChEBI:] synonym: "C28H46N2O27S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKSDORESPCROL-DRPJQWSUSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61055 [Term] id: CHEBI:62724 name: 4-hydroxyglucobrassicin(1-) def: "An organosulfate oxoanion that is the conjugate base of 4-hydroxyglucobrassicin." [] synonym: "4-hydroxyglucobrassicin anion" RELATED [ChEBI:] synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08422 "KEGG COMPOUND" xref: MetaCyc:4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE "MetaCyc" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:1865 [Term] id: CHEBI:62725 name: 4-methoxyglucobrassicin(1-) def: "An organosulfate oxoanion that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group." [] synonym: "4-methoxyglucobrassicin anion" RELATED [ChEBI:] synonym: "1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:5466754 "Reaxys Registry Number" xref: MetaCyc:4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE "MetaCyc" xref: KEGG COMPOUND:C08423 "KEGG COMPOUND" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:1890 [Term] id: CHEBI:63270 name: N-acetyl-beta-D-galactosamine 6-sulfate(1-) def: "An organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate." [] synonym: "beta-D-GalpNAc6S(1-)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosamine 6-sulfate" RELATED [UniProt:] synonym: "2-(acetylamino)-2-deoxy-6-O-sulfonato-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "C8H14NO9S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:44395 [Term] id: CHEBI:64962 name: glucobrassicin(1-) synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:29028 [Term] id: CHEBI:64965 name: neoglucobrassicin(1-) synonym: "COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKKMITFKYRCCOL-CMZRPVNOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:27506 [Term] id: CHEBI:45696 name: hydrogensulfate alt_id: CHEBI:45693 alt_id: CHEBI:29199 def: "A sulfur oxoanion that has formula HO4S." [] synonym: "HYDROGEN SULFATE" RELATED [PDBeChem:] synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO4(-)" RELATED [IUPAC:] synonym: "hydrogensulfate" EXACT [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:SOH "PDBeChem" xref: Gmelin:2121 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:16189 relationship: is_conjugate_base_of CHEBI:26836 [Term] id: CHEBI:17359 name: sulfite alt_id: CHEBI:45548 alt_id: CHEBI:15139 def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." [] synonym: "sulphite" RELATED [ChEBI:] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3](2-)" RELATED [IUPAC:] synonym: "SO3(2-)" RELATED [IUPAC:] synonym: "SULFITE ION" RELATED [PDBeChem:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1449 "Gmelin Registry Number" xref: ChemIDplus:14265-45-3 "CAS Registry Number" xref: PDBeChem:SO3 "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:17137 is_a: CHEBI:48154 is_a: CHEBI:24834 [Term] id: CHEBI:17137 name: hydrogensulfite alt_id: CHEBI:5598 alt_id: CHEBI:13367 def: "A sulfur oxoanion that has formula HO3S." [] synonym: "bisulfite" RELATED [ChemIDplus:] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)](-)" RELATED [IUPAC:] synonym: "hydrosulfite anion" RELATED [ChemIDplus:] synonym: "HSO(3)(-)" RELATED [UniProt:] synonym: "bisulphite" RELATED [ChemIDplus:] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus:] synonym: "HSO3(-)" RELATED [IUPAC:] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO3-" RELATED [KEGG COMPOUND:] synonym: "Hydrogen sulfite" RELATED [KEGG COMPOUND:] synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1455 "Gmelin Registry Number" xref: ChemIDplus:15181-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C11481 "KEGG COMPOUND" xref: KEGG COMPOUND:15181-46-1 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:17359 relationship: is_conjugate_base_of CHEBI:48854 [Term] id: CHEBI:45163 name: disulfate(2-) alt_id: CHEBI:29212 alt_id: CHEBI:45160 def: "A sulfur oxide that has formula O7S2." [] synonym: "disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[S2O7](2-)" RELATED [IUPAC:] synonym: "[O3SOSO3](2-)" RELATED [IUPAC:] synonym: "disulfate ion" RELATED [ChemIDplus:] synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PYROSULFATE" RELATED [PDBeChem:] synonym: "O7S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNGKCDDZUSWLR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16057-15-1 "CAS Registry Number" xref: PDBeChem:PSL "PDBeChem" is_a: CHEBI:48154 is_a: CHEBI:33482 [Term] id: CHEBI:26936 name: tetrathionate ion is_a: CHEBI:33482 [Term] id: CHEBI:33113 name: tetrathionate(1-) def: "A tetrathionate ion that has formula HO6S4." [] synonym: "3-hydroxytrisulfane-1-sulfonate 3,3-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetrathionate" RELATED [IUPAC:] synonym: "HO6S4" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327222 "Gmelin Registry Number" is_a: CHEBI:26936 relationship: is_conjugate_base_of CHEBI:16853 relationship: is_conjugate_acid_of CHEBI:15226 [Term] id: CHEBI:15226 name: tetrathionate(2-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "[S4O6](2-)" RELATED [IUPAC:] synonym: "tetrathionate" RELATED [IUPAC:] synonym: "tetrathionate ion(2-)" RELATED [ChemIDplus:] synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrathionat" RELATED [ChEBI:] synonym: "Tetrathionate" RELATED [KEGG COMPOUND:] synonym: "[O3SSSSO3](2-)" RELATED [IUPAC:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:3301 "Gmelin Registry Number" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" xref: ChemIDplus:15536-54-6 "CAS Registry Number" is_a: CHEBI:26936 relationship: is_conjugate_base_of CHEBI:33113 is_a: CHEBI:48154 [Term] id: CHEBI:29404 name: tetrathionate(.3-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "[O3SSSSO3](.3-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S4O6](.3-)" RELATED [IUPAC:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVKDPWHLPBPIJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464568 "Gmelin Registry Number" is_a: CHEBI:26936 is_a: CHEBI:48154 [Term] id: CHEBI:29209 name: dithionate(2-) def: "A sulfur oxide that has formula O6S2." [] synonym: "bis(trioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SSO3](2-)" RELATED [IUPAC:] synonym: "[S2O6](2-)" RELATED [IUPAC:] synonym: "dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14781-81-8 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33486 is_a: CHEBI:48154 [Term] id: CHEBI:33486 name: dithionate(1-) def: "A sulfur oxoanion that has formula HO6S2." [] synonym: "HS2O6(-)" RELATED [IUPAC:] synonym: "hydrogen dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO6S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29209 relationship: is_conjugate_base_of CHEBI:29208 [Term] id: CHEBI:42160 name: dithionite(2-) alt_id: CHEBI:42154 alt_id: CHEBI:29206 def: "A sulfur oxide that has formula O4S2." [] synonym: "DITHIONITE" RELATED [PDBeChem:] synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "[O2SSO2](2-)" RELATED [IUPAC:] synonym: "[S2O4](2-)" RELATED [IUPAC:] synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithionit" RELATED [ChEBI:] synonym: "O4S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:DTN "PDBeChem" xref: Gmelin:2516 "Gmelin Registry Number" xref: ChemIDplus:14844-07-6 "CAS Registry Number" is_a: CHEBI:48154 is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33487 [Term] id: CHEBI:33487 name: dithionite(1-) def: "A sulfur oxoanion that has formula HO4S2." [] synonym: "HS2O4(-)" RELATED [ChEBI:] synonym: "[(HO)(O)SSO2](-)" RELATED [ChEBI:] synonym: "hydrogen dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:42160 relationship: is_conjugate_base_of CHEBI:29253 [Term] id: CHEBI:9341 name: sulfinate def: "A sulfur oxoanion that has formula HO2S." [] synonym: "SHO2(-)" RELATED [IUPAC:] synonym: "[SHO2](-)" RELATED [IUPAC:] synonym: "Sulfinate" EXACT [KEGG COMPOUND:] synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUUPQKDIAURBJP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01615 "KEGG COMPOUND" xref: Gmelin:239616 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29213 [Term] id: CHEBI:37785 name: organosulfinate is_a: CHEBI:37784 relationship: has_functional_parent CHEBI:9341 [Term] id: CHEBI:38100 name: benzenesulfinate alt_id: CHEBI:22714 alt_id: CHEBI:32405 def: "An organosulfinate that is the conjugate base of benzenesulfinic acid obtained by deprotonation of the sulfinic acid group." [] synonym: "phenylsulfinate" RELATED [ChEBI:] synonym: "benzenesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327850 "Gmelin Registry Number" xref: Beilstein:3588827 "Beilstein Registry Number" xref: Beilstein:3588828 "Beilstein Registry Number" is_a: CHEBI:37785 relationship: is_conjugate_base_of CHEBI:32404 [Term] id: CHEBI:18218 name: 2'-hydroxybiphenyl-2-sulfinate alt_id: CHEBI:19409 alt_id: CHEBI:11462 def: "An organosulfinate that has formula C12H9O3S." [] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9O3S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1-c1ccccc1S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8843408 "Beilstein Registry Number" xref: ChEBI:c0060 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:44576 is_a: CHEBI:37785 is_a: CHEBI:24681 [Term] id: CHEBI:22319 name: alkanesulfinate relationship: has_role CHEBI:35703 is_a: CHEBI:37785 [Term] id: CHEBI:58652 name: N(omega)-phosphohypotaurocyamine(2-) def: "Dianion of N(omega)-phosphohypotaurocyamine." [] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N3O5PS" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGZSALVJNJADDS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32989 is_a: CHEBI:22319 [Term] id: CHEBI:29288 name: peroxysulfate(2-) def: "A sulfur oxide that has formula O5S." [] synonym: "sulfuroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO5](2-)" RELATED [IUPAC:] synonym: "peroxymonosulfate" RELATED [ChemIDplus:] synonym: "peroxysulfate" RELATED [IUPAC:] synonym: "[SO3(OO)](2-)" RELATED [IUPAC:] synonym: "O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:101038 "Gmelin Registry Number" xref: ChemIDplus:22047-43-4 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33523 is_a: CHEBI:48154 [Term] id: CHEBI:33523 name: peroxysulfate(1-) synonym: "HSO5(-)" RELATED [IUPAC:] synonym: "hydrogen peroxysulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29288 relationship: is_conjugate_base_of CHEBI:29286 [Term] id: CHEBI:33524 name: hydroxidodioxidoperoxidosulfate(1-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "sulfodioxidanide" RELATED [IUPAC:] synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)(OO)](-)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49627 "Gmelin Registry Number" is_a: CHEBI:33523 relationship: is_tautomer_of CHEBI:33525 [Term] id: CHEBI:33525 name: (dioxidanido)trioxidosulfate(1-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "(hydroperoxysulfonyl)oxidanide" RELATED [ChEBI:] synonym: "[SO3(OOH)](-)" RELATED [IUPAC:] synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49626 "Gmelin Registry Number" is_a: CHEBI:33523 relationship: is_tautomer_of CHEBI:33524 [Term] id: CHEBI:29406 name: tetraoxidosulfate(.1-) def: "A sulfur oxide that has formula O4S." [] synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO4 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "[SO4](.-)" RELATED [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIAGBSSWEZDNMT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12143-45-2 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29407 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29405 name: trioxidosulfate(.1-) def: "A sulfur oxide that has formula O3S." [] synonym: "trioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3](.-)" RELATED [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3S/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPRXJFAFJFZWTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29820 name: dioxidosulfate(.1-) def: "A sulfur oxide that has formula O2S." [] synonym: "dioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2](.-)" RELATED [ChEBI:] synonym: "SO2(.-)" RELATED [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2S/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12143-17-8 "CAS Registry Number" xref: Gmelin:25462 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29408 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29821 name: dioxidosulfate(2-) def: "A sulfur oxide that has formula O2S." [] synonym: "dioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO2(2-)" RELATED [IUPAC:] synonym: "[SO2](2-)" RELATED [ChEBI:] synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:164037 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33538 is_a: CHEBI:48154 [Term] id: CHEBI:33538 name: hydroxidooxidosulfate(1-) def: "A sulfur oxoanion that has formula HO2S." [] synonym: "hydroxidooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(hydroxythio)oxidanide" RELATED [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]OS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323188 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29821 relationship: is_conjugate_base_of CHEBI:33536 [Term] id: CHEBI:16094 name: thiosulfate(2-) alt_id: CHEBI:15242 alt_id: CHEBI:9569 alt_id: CHEBI:45922 def: "An inorganic anion that has formula O3S2." [] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2O3(2-)" RELATED [IUPAC:] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus:] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3S](2-)" RELATED [IUPAC:] synonym: "thiosulphate" RELATED [ChemIDplus:] synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiosulfate" RELATED [KEGG COMPOUND:] synonym: "Hyposulfite" RELATED [KEGG COMPOUND:] synonym: "TETRATHIONATE" RELATED [PDBeChem:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14383-50-7 "CAS Registry Number" xref: Gmelin:2031 "Gmelin Registry Number" xref: PDBeChem:THJ "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33541 is_a: CHEBI:48154 is_a: CHEBI:24834 [Term] id: CHEBI:33541 name: thiosulfate(1-) synonym: "hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2O3(-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00320 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:16094 relationship: is_conjugate_base_of CHEBI:33540 [Term] id: CHEBI:33542 name: trioxidosulfanidosulfate(1-) def: "A thiosulfate(1-) that has formula HO3S2." [] synonym: "[SO3(SH)](-)" RELATED [IUPAC:] synonym: "trioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "[H]SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239829 "Gmelin Registry Number" is_a: CHEBI:33541 relationship: is_tautomer_of CHEBI:33539 [Term] id: CHEBI:33539 name: hydroxidodioxidosulfidosulfate(1-) def: "A thiosulfate(1-) that has formula HO3S2." [] synonym: "hydroxidodioxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)S](-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239830 "Gmelin Registry Number" is_a: CHEBI:33541 relationship: is_tautomer_of CHEBI:33542 relationship: is_conjugate_base_of CHEBI:5587 [Term] id: CHEBI:33543 name: sulfonate def: "The sulfur oxoanion formed by deprotonation of sulfonic acid." [] synonym: "sulfonates" RELATED [ChEBI:] synonym: "[SHO3](-)" RELATED [IUPAC:] synonym: "SHO3(-)" RELATED [IUPAC:] synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] synonym: "[H]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDHFUVZGWQCTTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:971569 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29214 [Term] id: CHEBI:45536 name: sulfonato group alt_id: CHEBI:45532 alt_id: CHEBI:29921 synonym: "SULFONATE GROUP" RELATED [PDBeChem:] synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-S(O)2(O(-))" RELATED [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] xref: PDBeChem:SFN "PDBeChem" is_a: CHEBI:64776 relationship: is_substituent_group_from CHEBI:33543 [Term] id: CHEBI:33554 name: organosulfonate oxoanion def: "An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid." [] synonym: "organosulfonate" RELATED [ChEBI:] synonym: "organosulfonate oxoanions" RELATED [ChEBI:] synonym: "organosulfonates" RELATED [ChEBI:] synonym: "O3SR" RELATED FORMULA [ChEBI:] synonym: "[O-]S([*])(=O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:33543 is_a: CHEBI:33552 is_a: CHEBI:25696 [Term] id: CHEBI:22713 name: arenesulfonate oxoanion synonym: "arenesulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:22493 name: aminobenzenesulfonate synonym: "aminobenzenesulfonates" RELATED [ChEBI:] synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:22713 is_a: CHEBI:48975 [Term] id: CHEBI:15942 name: 2-aminobenzenesulfonate alt_id: CHEBI:19466 alt_id: CHEBI:11520 def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906548 "Beilstein Registry Number" xref: Gmelin:329530 "Gmelin Registry Number" xref: ChEBI:c0245 "UM-BBD compID" xref: ChEBI:C06333 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:1015 is_a: CHEBI:22493 [Term] id: CHEBI:19963 name: 3-aminobenzenesulfonate def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "m-aminobenzenesulfonic acid" RELATED [ChEBI:] synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJAQTYSTDTMCU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329525 "Gmelin Registry Number" xref: Beilstein:3906214 "Beilstein Registry Number" is_a: CHEBI:22493 relationship: is_conjugate_base_of CHEBI:27764 [Term] id: CHEBI:20313 name: 4-aminobenzenesulfonate def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:131013 "Gmelin Registry Number" xref: Beilstein:1876299 "Beilstein Registry Number" xref: ChEBI:c0551 "UM-BBD compID" is_a: CHEBI:22493 relationship: is_conjugate_base_of CHEBI:27500 [Term] id: CHEBI:27023 name: toluene-4-sulfonate def: "A toluene that has formula C7H7O3S." [] synonym: "4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-toluene sulfonate" RELATED [ChemIDplus:] synonym: "4-toluenesulfonate" RELATED [UM-BBD:] synonym: "p-toluenesulfonate" RELATED [UM-BBD:] synonym: "4-toluene sulfonate" RELATED [ChemIDplus:] synonym: "toluene-4-sulfonate" EXACT [UM-BBD:] synonym: "4-methylbenzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "tosylate" RELATED [ChEBI:] synonym: "C7H7O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0301 "UM-BBD compID" xref: Beilstein:1569490 "Beilstein Registry Number" xref: Gmelin:327129 "Gmelin Registry Number" xref: ChemIDplus:16722-51-3 "CAS Registry Number" is_a: CHEBI:27024 is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:27849 [Term] id: CHEBI:11944 name: 4-(hydroxymethyl)benzenesulfonate def: "An arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group." [] synonym: "4-(hydroxymethyl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4S" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQVMHASNBSOOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0302 "UM-BBD compID" is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:18312 [Term] id: CHEBI:11987 name: 4-formylbenzenesulfonate def: "An arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group." [] synonym: "4-formylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0303 "UM-BBD compID" is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:18256 [Term] id: CHEBI:33564 name: dihydroxybenzenesulfonate is_a: CHEBI:22713 [Term] id: CHEBI:33565 name: 2,3-dihydroxybenzenesulfonate alt_id: CHEBI:11426 alt_id: CHEBI:20201 def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "3-sulfocatechol" RELATED [UM-BBD:] synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1cccc(c1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYDKJOUEPFKMW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0246 "UM-BBD compID" xref: ChEBI:C06336 "KEGG COMPOUND" is_a: CHEBI:33564 relationship: is_conjugate_base_of CHEBI:27802 [Term] id: CHEBI:20478 name: 3,4-dihydroxybenzenesulfonate def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "4-sulfocatechol" RELATED [UM-BBD:] synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPDITOEDOAWRU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C06674 "KEGG COMPOUND" xref: ChEBI:c0427 "UM-BBD compID" is_a: CHEBI:33564 relationship: is_conjugate_base_of CHEBI:27758 [Term] id: CHEBI:18896 name: 1,2-dihydroxynaphthalene-6-sulfonate relationship: has_functional_parent CHEBI:17435 is_a: CHEBI:22713 [Term] id: CHEBI:33207 name: p-chloromercuribenzenesulfonate def: "An arylmercury compound that has formula C6H4ClHgO3S." [] synonym: "4-chloromercuribenzenesulfonate" RELATED [ChEBI:] synonym: "chloro(4-sulfonatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEBDPRHFAWOND-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:4025 "Gmelin Registry Number" is_a: CHEBI:22648 relationship: is_conjugate_base_of CHEBI:33206 is_a: CHEBI:22713 [Term] id: CHEBI:47274 name: 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate) is_a: CHEBI:38831 is_a: CHEBI:22713 is_a: CHEBI:37141 [Term] id: CHEBI:50012 name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonate def: "An arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid." [] synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H42N12O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50010 relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:22713 [Term] id: CHEBI:51491 name: cascade yellow def: "An arenesulfonate oxoanion that has formula C27H21N3O9S." [] synonym: "5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H21N3O9S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PTIUZRZHZRYCJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 is_a: CHEBI:22713 is_a: CHEBI:38275 is_a: CHEBI:46812 relationship: has_role CHEBI:51217 [Term] id: CHEBI:53069 name: 2,4-dinitrobenzenesulfonate def: "A benzenesulfonate anion with two nitro substituents in the 2- and 4-positions." [] synonym: "DNBS" RELATED [ChEBI:] synonym: "2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N2O7S" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3912248 "Beilstein Registry Number" xref: Gmelin:241723 "Gmelin Registry Number" is_a: CHEBI:35716 is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:53070 [Term] id: CHEBI:53348 name: benzenesulfonates def: "Any arenesulfonate oxoanion in which the arene moiety is benzene." [] synonym: "benzenesulfonates" EXACT [ChEBI:] is_a: CHEBI:22713 [Term] id: CHEBI:58976 name: p-azobenzenesulfonate def: "The conjugate base of p-azobenzenesulfonic acid." [] synonym: "azobenzene-4-sulfonate" RELATED [ChEBI:] synonym: "p-(phenylazo)benzenesulfonate" RELATED [ChEBI:] synonym: "4-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:] synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=AJMNDPOSKIBVGX-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" xref: Beilstein:4933450 "Beilstein Registry Number" is_a: CHEBI:53348 relationship: is_conjugate_base_of CHEBI:58975 [Term] id: CHEBI:60543 name: m-azobenzenesulfonate def: "The conjugate base of m-azobenzenesulfonic acid." [] synonym: "azobenzene-3-sulfonate" RELATED [ChEBI:] synonym: "3-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:] synonym: "3-[(E)-phenyldiazenyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUUWITGRVBOIOF-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" is_a: CHEBI:53348 relationship: is_conjugate_base_of CHEBI:60544 [Term] id: CHEBI:64457 name: benzenesulfonate def: "The simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents." [] synonym: "Benzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "phenylsulfonate" RELATED [ChEBI:] synonym: "besylate" RELATED [ChEBI:] synonym: "benzenemonosulfonate" RELATED [ChEBI:] synonym: "C6H5O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSXLGNVWSONIS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3198-32-1 "CAS Registry Number" xref: Reaxys:1638927 "Reaxys Registry Number" is_a: CHEBI:53348 relationship: is_conjugate_base_of CHEBI:64455 [Term] id: CHEBI:64452 name: 2-diazoniobenzenesulfonate synonym: "[O-]S(=O)(=O)c1ccccc1[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FVBQLLGDMXIQEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53507 relationship: has_role CHEBI:59174 relationship: has_functional_parent CHEBI:64457 [Term] id: CHEBI:64662 name: (2-sulfonatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the ortho position with a deprotonated sulfo group." [] synonym: "ortho-azobenzenesulfonate" RELATED [ChEBI:] synonym: "o-azobenzenesulfonate" RELATED [ChEBI:] synonym: "(2-sulfonatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64452 is_a: CHEBI:64775 [Term] id: CHEBI:64458 name: 3-diazoniobenzenesulfonate def: "The aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid." [] synonym: "3-diazoniobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-azobenzenesulfonate" RELATED [ChEBI:] synonym: "m-azobenzenesulphonate" RELATED [ChEBI:] synonym: "m-diazoniobenzenesulfonate" RELATED [ChEBI:] synonym: "m-sulfanilic acid diazonium salt" RELATED [ChEBI:] synonym: "3-diazoniobenzenesulfonate" EXACT [ChEBI:] synonym: "1-benzenediazonium-3-sulfonate" RELATED [ChEBI:] synonym: "meta-azobenzenesulfonate" RELATED [ChEBI:] synonym: "C6H4N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc(c1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQAGWJGGLKPBSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3907612 "Reaxys Registry Number" xref: ChEMBL:212420 "ChEMBL COMPOUND" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_functional_parent CHEBI:64457 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64636 name: (3-sulfonatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the meta position with a deprotonated sulfo group. Derived from the parent diazonium compound, it is commonly involved in conjugate formation with proteins." [] synonym: "(3-sulfonatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "m-azobenzenesulfonate" RELATED [ChEBI:] synonym: "m-azobenzenesulphonate" RELATED [ChEBI:] synonym: "C6H4N2O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64458 is_a: CHEBI:64775 [Term] id: CHEBI:64460 name: 4-diazoniobenzenesulfonate def: "The aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid." [] synonym: "p-diazoniobenzenesulfonate" RELATED [ChEBI:] synonym: "p-azobenzenesulfonate" RELATED [ChEBI:] synonym: "para-azobenzenesulfonate" RELATED [ChEBI:] synonym: "1-benzenediazonium-4-sulfonate" RELATED [ChEBI:] synonym: "4-DBSA" RELATED [ChEBI:] synonym: "4-diazoniobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEUIKXVPXLWUDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1842703 "Reaxys Registry Number" xref: CiteXplore:13912955 "PubMed citation" xref: ChEMBL:212460 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:64457 is_a: CHEBI:53507 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64663 name: (4-sulfonatophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the para position with a deprotonated sulfo group." [] synonym: "p-azobenzenesulfonate" RELATED [ChEBI:] synonym: "para-azobenzenesulfonate" RELATED [ChEBI:] synonym: "(4-sulfonatophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64460 is_a: CHEBI:64775 [Term] id: CHEBI:25478 name: naphthalenesulfonate is_a: CHEBI:25477 is_a: CHEBI:22713 [Term] id: CHEBI:25470 name: naphthalenedisulfonate is_a: CHEBI:25478 [Term] id: CHEBI:25472 name: naphthalene-1,6-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "naphthalene-1,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HEWDOWUUTBCVJP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:c0317 "UM-BBD compID" xref: Beilstein:3912756 "Beilstein Registry Number" xref: Gmelin:437609 "Gmelin Registry Number" is_a: CHEBI:25470 [Term] id: CHEBI:25475 name: naphthalene-2,6-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "2,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "naphthalene-2,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FITZJYAVATZPMJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:334485 "Gmelin Registry Number" xref: Beilstein:3625329 "Beilstein Registry Number" xref: ChEBI:c0319 "UM-BBD compID" is_a: CHEBI:25470 [Term] id: CHEBI:30892 name: naphthalene-1,5-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "naphthalene-1,5-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-naphthalenedisulfonate" RELATED [ChEBI:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGVFVZDVNBPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3625307 "Beilstein Registry Number" xref: Gmelin:334495 "Gmelin Registry Number" is_a: CHEBI:25470 [Term] id: CHEBI:30899 name: naphthalene-2,7-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "2,7-naphthalenedisulfonate" RELATED [ChEBI:] synonym: "naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2ccc(cc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VILFVXYKHXVYAB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3625326 "Beilstein Registry Number" xref: Gmelin:334564 "Gmelin Registry Number" is_a: CHEBI:25470 [Term] id: CHEBI:25471 name: naphthalenemonosulfonate is_a: CHEBI:25478 [Term] id: CHEBI:25474 name: naphthalene-1-sulfonate def: "A naphthalenemonosulfonate that has formula C10H7O3S." [] synonym: "alpha-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "naphthalene-1-sulfonate(1-)" RELATED [ChEBI:] synonym: "naphthalene-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSZYNBSKGUBXEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:331957 "Gmelin Registry Number" xref: ChEBI:c0320 "UM-BBD compID" xref: Beilstein:3611363 "Beilstein Registry Number" is_a: CHEBI:25471 [Term] id: CHEBI:25476 name: naphthalene-2-sulfonate def: "A naphthalenemonosulfonate that has formula C10H7O3S." [] synonym: "naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "beta-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "naphthalene-2-sulfonate(1-)" RELATED [ChEBI:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0321 "UM-BBD compID" xref: Gmelin:331946 "Gmelin Registry Number" xref: Beilstein:3547946 "Beilstein Registry Number" is_a: CHEBI:25471 [Term] id: CHEBI:38216 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) def: "A naphthalenemonosulfonate that has formula C32H22N6O6S2." [] synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H22N6O6S2" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHIDKQMGIGARX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:340935 "Gmelin Registry Number" xref: Beilstein:1838279 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:38217 is_a: CHEBI:25471 [Term] id: CHEBI:34653 name: Congo Red def: "An indicator dye that is blue-violet at pH 3.0 and red at pH 5.0." [] synonym: "disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)" RELATED [ChemIDplus:] synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" RELATED [KEGG COMPOUND:] synonym: "Direct red 28" RELATED [KEGG COMPOUND:] synonym: "Congo red" EXACT [KEGG COMPOUND:] synonym: "Kongorot" RELATED [ChemIDplus:] synonym: "C32H22N6Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C32H22N6O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFVPQOLBLOTPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14078 "KEGG COMPOUND" xref: KEGG COMPOUND:573-58-0 "CAS Registry Number" xref: Beilstein:741468 "Beilstein Registry Number" xref: Beilstein:3894858 "Beilstein Registry Number" xref: ChemIDplus:573-58-0 "CAS Registry Number" xref: Gmelin:135213 "Gmelin Registry Number" is_a: CHEBI:37533 relationship: has_part CHEBI:38216 relationship: has_functional_parent CHEBI:38217 [Term] id: CHEBI:50552 name: naphthalenetrisulfonate is_a: CHEBI:25478 [Term] id: CHEBI:44434 name: naphthalene-1,3,6-trisulfonate(3-) alt_id: CHEBI:32917 alt_id: CHEBI:44432 def: "A naphthalenetrisulfonate that has formula C10H5O9S3." [] synonym: "naphthalene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NAPHTHALENE TRISULFONATE" RELATED [PDBeChem:] synonym: "C10H5O9S3" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: PDBeChem:NTS "PDBeChem" is_a: CHEBI:50552 [Term] id: CHEBI:63950 name: 2,2'-disulfonatoazobenzene def: "The arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3." [] synonym: "2,2'-(E)-diazene-1,2-diyldibenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-disulfonyl azobenzene" RELATED [UniProt:] synonym: "C12H8N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccccc1\\N=N\\c1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=APPAXLRBULXMAH-BUHFOSPRSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19009358 "PubMed citation" is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:63947 [Term] id: CHEBI:63955 name: 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine def: "The arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety." [] synonym: "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate" RELATED [UniProt:] synonym: "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=INKDIXXCRXOUGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19009358 "PubMed citation" is_a: CHEBI:22713 is_a: CHEBI:38170 relationship: is_conjugate_base_of CHEBI:63953 [Term] id: CHEBI:22318 name: alkanesulfonate synonym: "alkanesulfonates" RELATED [ChEBI:] synonym: "an alkanesulfonate" RELATED [UniProt:] synonym: "O3RS" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C15521 "KEGG COMPOUND" xref: MetaCyc:Alkanesulfonates "MetaCyc" relationship: has_role CHEBI:35703 is_a: CHEBI:33554 [Term] id: CHEBI:62080 name: propane-2-sulfonate def: "An alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulphonic acid ." [] synonym: "isopropylsulfonate" RELATED [ChEBI:] synonym: "propane-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propanesulfonate" RELATED [ChEBI:] synonym: "isopropanesulfonate" RELATED [ChEBI:] synonym: "C3H7O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDXKIMMSFCCFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3904011 "Reaxys Registry Number" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:62079 [Term] id: CHEBI:62081 name: 1,1-diunsubstituted alkanesulfonate def: "An alkanesulfonate in which the carbon at position 1 is attached to at least two hydrogens." [] synonym: "1,1-di-unsubstituted alkanesulfonates" RELATED [ChEBI:] synonym: "1,1-di-unsubstituted alkanesulfonate" RELATED [ChEBI:] synonym: "1,1-diunsubstituted alkanesulfonates" RELATED [ChEBI:] synonym: "CH2O3SR" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([*])S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15521 "KEGG COMPOUND" xref: MetaCyc:Alkanesulfonates "MetaCyc" is_a: CHEBI:22318 [Term] id: CHEBI:61911 name: butane-1-sulfonate def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl." [] synonym: "butane-1-sulfonate(1-)" RELATED [ChEBI:] synonym: "Butan-1-sulfonat" RELATED [ChEBI:] synonym: "butane-1-sulfonate" EXACT [UniProt:] synonym: "1-butanesulfonic acid (1-)" RELATED [SUBMITTER:] synonym: "n-Butylsulfonatanion" RELATED [ChEBI:] synonym: "n-butyl-1-sulfonate (1-)" RELATED [SUBMITTER:] synonym: "butane-1-sulfonic acid anion" RELATED [ChEBI:] synonym: "1-butanesulfonate" RELATED [ChEBI:] synonym: "butane-1-sulfonic acid (1-)" RELATED [SUBMITTER:] synonym: "C4H9O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3744 "MetaCyc" xref: Reaxys:3904079 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:61958 is_a: CHEBI:62081 [Term] id: CHEBI:61909 name: ethanesulfonate def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl." [] synonym: "ethylsulfonate" RELATED [ChEBI:] synonym: "ethylsulphonate" RELATED [ChEBI:] synonym: "ethanesulfonate anion" RELATED [ChEBI:] synonym: "ethanesulphonate" RELATED [ChEBI:] synonym: "ethanesulfonic acid anion" RELATED [ChEBI:] synonym: "1-ethanesulfonate" RELATED [ChEBI:] synonym: "2-ethanesulfonate" RELATED [ChEBI:] synonym: "ethane sulphonate" RELATED [ChEBI:] synonym: "Aethansulfonat" RELATED [ChEBI:] synonym: "ethane-1-sulfonate" RELATED [UniProt:] synonym: "C2H5O3S" RELATED FORMULA [ChEBI:] synonym: "CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10434 "MetaCyc" xref: Reaxys:1856042 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:42465 is_a: CHEBI:62081 [Term] id: CHEBI:61904 name: isethionate def: "The alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3." [] synonym: "2-Hydroxyethanesulfonate(1-)" RELATED [SUBMITTER:] synonym: "2-hydroxyethane-1-sulfonate" RELATED [UniProt:] synonym: "Isethionate(1-)" RELATED [SUBMITTER:] synonym: "C2H5O4S" RELATED FORMULA [ChEBI:] synonym: "OCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3745 "MetaCyc" relationship: is_conjugate_base_of CHEBI:1157 is_a: CHEBI:62081 [Term] id: CHEBI:25224 name: methanesulfonate def: "A 1,1-diunsubstituted alkanesulfonate that has formula CH3O3S." [] synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonate" RELATED [UM-BBD:] synonym: "CH3O3S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0347 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:27376 is_a: CHEBI:62081 [Term] id: CHEBI:31696 name: indocyanine green def: "A benzoindole that has formula C43H47N2NaO6S2." [] synonym: "Cardio-Green" RELATED [ChemIDplus:] synonym: "sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fox Green" RELATED [ChemIDplus:] synonym: "indocyanine green" EXACT [ChemIDplus:] synonym: "C43H47N2NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOFVSTNWEDAEEK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4115884 "Beilstein Registry Number" xref: ChemIDplus:3599-32-4 "CAS Registry Number" xref: KEGG DRUG:D01342 "KEGG DRUG" xref: Wikipedia:Indocyanine_Green "Wikipedia" xref: ChEMBL:586421 "ChEMBL COMPOUND" is_a: CHEBI:37960 is_a: CHEBI:38111 is_a: CHEBI:62081 [Term] id: CHEBI:32913 name: hexadecane-1-sulfonate def: "A 1,1-diunsubstituted alkanesulfonate that has formula C16H33O3S." [] synonym: "hexadecane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "cetylsulfonate" RELATED [ChEBI:] synonym: "C16H33O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907310 "Beilstein Registry Number" xref: Gmelin:245901 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:43043 is_a: CHEBI:62081 [Term] id: CHEBI:1418 name: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:62081 [Term] id: CHEBI:32970 name: 2-aminoethanesulfonate def: "A 1,1-diunsubstituted alkanesulfonate that has formula C2H6NO3S." [] synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:] synonym: "NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3588289 "Beilstein Registry Number" is_a: CHEBI:62081 [Term] id: CHEBI:39045 name: 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate def: "A BES that has formula C6H15NO5S." [] synonym: "2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][N+](CCO)(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39043 relationship: is_tautomer_of CHEBI:39041 relationship: is_conjugate_acid_of CHEBI:39046 is_a: CHEBI:62081 [Term] id: CHEBI:39046 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonate def: "A BES that has formula C6H14NO5S." [] synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO5S" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:39043 relationship: is_conjugate_base_of CHEBI:39045 relationship: is_conjugate_base_of CHEBI:39041 is_a: CHEBI:62081 [Term] id: CHEBI:39062 name: 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate def: "A ACES that has formula C4H10N2O4S." [] synonym: "2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39061 relationship: is_tautomer_of CHEBI:39060 is_a: CHEBI:62081 [Term] id: CHEBI:31350 name: carbazochrome sodium sulfonate is_a: CHEBI:24828 is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:31349 [Term] id: CHEBI:38045 name: Cy3-monofunctional dye(1-) def: "An organosulfonate oxoanion derived from a Cy3 dye." [] synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[3-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H40N3O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOVMUUCAZOFIQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1707321 "Gmelin Registry Number" is_a: CHEBI:37987 is_a: CHEBI:33554 [Term] id: CHEBI:38047 name: Cy5-monofunctional dye(1-) def: "A Cy5 dye that has formula C37H42N3O10S2." [] synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H42N3O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXWLHDCCGVWTDZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7330311 "Beilstein Registry Number" is_a: CHEBI:37989 is_a: CHEBI:33554 [Term] id: CHEBI:39006 name: 2-(N-morpholino)ethanesulfonate def: "A MES that has formula C6H12NO4S." [] synonym: "2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3668663 "Beilstein Registry Number" xref: Gmelin:329231 "Gmelin Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:39005 relationship: is_conjugate_base_of CHEBI:39408 is_a: CHEBI:39010 [Term] id: CHEBI:48547 name: triflate def: "An organosulfonate oxoanion that has formula CF3O3S." [] synonym: "trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3SO3(-)" RELATED [ChEBI:] synonym: "TfO(-)" RELATED [ChEBI:] synonym: "Trifluormethansulfonat" RELATED [ChEBI:] synonym: "Triflat" RELATED [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2806 "Gmelin Registry Number" xref: Beilstein:1909316 "Beilstein Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:48511 [Term] id: CHEBI:51128 name: acamprosate(1-) def: "An organosulfonate oxoanion that has formula C5H10NO4S." [] synonym: "3-acetamidopropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:52740 name: DY-782(2-) def: "The anion of DY-782." [] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H48N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNVPTVBOZDYWJL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52790 name: Alexa Fluor 480(3-) def: "The anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52791 name: Alexa Fluor 430(1-) def: "A chromenone that has formula C26H26F3N2O9S." [] synonym: "[9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26F3N2O9S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27F3N2O9S/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33/h10-13H,3-9,14H2,1-2H3,(H,36,37,38)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GIIRHJUKHYLDBB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38445 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52821 name: DY-631(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJTQASBWGKXGQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52822 name: DY-633(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIIPKBJLVGAQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52823 name: DY-636(1-) def: "An anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEZIPWNLFSPNKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52824 name: DY-651(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H49N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIJLEYBNUJYTPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52825 name: DY-676(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBMAAKLVCZOOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52827 name: DY-681(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKHCUIVOUVDSDS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52833 name: DY-731(1-) def: "An anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBJDLINWYCBBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52830 name: DY-701(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H43N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCQHXXGZKXIVIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52834 name: DY-751(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H51N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSBZTYYAVSYOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52835 name: DY-776(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDUPAVSAWSACQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52861 name: pyranine(3-) def: "A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions." [] synonym: "8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H7O10S3" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OBJOZRVSMLPASY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4057573 "Beilstein Registry Number" is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_parent_hydride CHEBI:39106 [Term] id: CHEBI:52866 name: lissamine rhodamine anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "lissamine rhodamine(1-)" RELATED [ChEBI:] synonym: "4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H33N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZDMJUSJBQBQL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52868 name: lucifer yellow anion def: "An anionic fluorescent dye derived from 4-amino-1,8-naphthalimide." [] synonym: "lucifer yellow(2-)" RELATED [ChEBI:] synonym: "6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8N4O9S2" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLXPDSCKRCNGX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:40071 [Term] id: CHEBI:52872 name: merocyanine 540 anion def: "An anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end." [] synonym: "3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "merocyanine 540(1-)" RELATED [ChEBI:] synonym: "C26H32N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKDUSRXOWAXOCO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:38814 [Term] id: CHEBI:52873 name: NIR-1(2-) def: "An anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-1 anion" RELATED [ChEBI:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNIXKWSQYBOVOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52874 name: NIR-2(2-) def: "An anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-2 anion" RELATED [ChEBI:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H38N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGQVXOCXMCBNP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52875 name: NIR-3(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-3 anion" RELATED [ChEBI:] synonym: "C36H42N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWDVADZFOIKVNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52876 name: NIR-4(2-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "NIR-4 anion" RELATED [ChEBI:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAONPJMZYMANRD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52905 name: SNIR1(1-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "SNIR1 anion" RELATED [ChEBI:] synonym: "3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H35IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQHQZAMFRVIDKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 is_a: CHEBI:33554 [Term] id: CHEBI:52906 name: SNIR2(1-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "SNIR2 anion" RELATED [ChEBI:] synonym: "(2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEAUPFBSDWWTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:52840 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 [Term] id: CHEBI:52907 name: SNIR4(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "(2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR4 dianion" RELATED [ChEBI:] synonym: "SNIR4 anion" RELATED [ChEBI:] synonym: "2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36IN3O10S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GNQRIBYFMMSWCZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 is_a: CHEBI:33554 [Term] id: CHEBI:52921 name: sulforhodamine G anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "sulforhodamine G (1-)" RELATED [ChEBI:] synonym: "4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNXPMVQMFVPTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52923 name: texas red DHPE(1-) def: "An anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond." [] synonym: "5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4lambda(5)-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "texas red DHPE anion" RELATED [ChEBI:] synonym: "C68H101N3O14PS2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H102N3O14PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JALOZFRSAHEMML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:16038 [Term] id: CHEBI:52291 name: texas red DHPE def: "An organic heteroheptacyclic compound that has formula C74H117N4O14PS2." [] synonym: "N,N-diethylethanaminium 5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Texas Red 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine, triethylammonium salt" RELATED [ChEBI:] synonym: "C74H117N4O14PS2" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DLENCXDZIZEKQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_role CHEBI:51217 is_a: CHEBI:46850 relationship: has_part CHEBI:52923 [Term] id: CHEBI:52953 name: Alexa Fluor 488 para-isomer(2-) def: "The dianion of Alexa Fluor 488 para-isomer." [] synonym: "4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52954 name: Alexa Fluor 488 meta-isomer(2-) def: "The dianion of Alexa Fluor 488 meta-isomer." [] synonym: "5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVIJCAVEXNFXIS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52955 name: Alexa Fluor 610-X(2-) def: "A cationic fluorescent dye derived from a heteropentacyclic ring system." [] synonym: "Alexa Fluor 610-X dication" RELATED [ChEBI:] synonym: "2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 610-X cation" RELATED [ChEBI:] synonym: "C46H45Cl3N4O14S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUZJJWHMIUOBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52677 name: Alexa Fluor 610-X def: "A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system." [] synonym: "bis(N,N-diethylethanaminium) 2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 610-X carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C58H77Cl3N6O14S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKYXNIZPVRWSAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 is_a: CHEBI:46850 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:45791 relationship: has_part CHEBI:52955 [Term] id: CHEBI:52967 name: magnesium orange G(2-) def: "A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene." [] synonym: "7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium orange G dication" RELATED [ChEBI:] synonym: "magnesium orange G cation" RELATED [ChEBI:] synonym: "C16H10N2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26N2O15S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N2O7S2.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);8*1H2/p-2/b18-17+;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSIMRHXTXQDQT-GYWJLNJGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37533 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:53277 name: poly(styrene-4-sulfonate) def: "A polymer composed of repeating 4-ethylbenzenesulfonate groups." [] synonym: "poly[1-(4-sulfonatophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polystyrene sulfonate" RELATED [SUBMITTER:] synonym: "PSS" RELATED [SUBMITTER:] synonym: "polystyrenesulfonate" RELATED [SUBMITTER:] synonym: "poly(styrene sulfonate)" RELATED [SUBMITTER:] synonym: "C8H7O3S" RELATED FORMULA [ChEBI:] xref: Beilstein:10779809 "Beilstein Registry Number" xref: Beilstein:8401260 "Beilstein Registry Number" xref: Beilstein:9384118 "Beilstein Registry Number" is_a: CHEBI:53270 is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:53278 [Term] id: CHEBI:53733 name: remazole orange-3R (2-) def: "The dianionic form of the azo dye remazole orange-3R." [] synonym: "6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17N3O11S3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=INOIOAWTVPHTCJ-GHVJWSGMSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8812268 "Beilstein Registry Number" is_a: CHEBI:33554 is_a: CHEBI:37533 is_a: CHEBI:35850 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53734 name: remazole black-GR (4-) def: "The tetraanionic form of the azo dye remazole black-GR." [] synonym: "4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21N5O19S6" RELATED FORMULA [ChEBI:] synonym: "Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKRGWXWWWNPKU-FUEWEDNTSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:8182595 "Beilstein Registry Number" is_a: CHEBI:33554 is_a: CHEBI:35850 is_a: CHEBI:48960 relationship: has_role CHEBI:37958 [Term] id: CHEBI:55384 name: camphorsulfonate anion def: "The conjugate base of camphorsulfonic acid." [] synonym: "2-oxobornane-10-sulphonate" RELATED [ChEBI:] synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxobornane-10-sulfonate" RELATED [ChEBI:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3909522 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:55379 is_a: CHEBI:33554 [Term] id: CHEBI:55408 name: (S)-camphorsulfonate def: "The S enantiomer of camphorsulfonate." [] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-XVKPBYJWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3653224 "Beilstein Registry Number" is_a: CHEBI:55384 relationship: is_enantiomer_of CHEBI:55407 relationship: is_conjugate_base_of CHEBI:55403 [Term] id: CHEBI:55407 name: (R)-camphorsulfonate def: "The R enantiomer of camphorsulfonate." [] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "R-camphorsulfonate anion" RELATED [ChEBI:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-GMSGAONNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3909523 "Beilstein Registry Number" is_a: CHEBI:55384 relationship: is_enantiomer_of CHEBI:55408 relationship: is_conjugate_base_of CHEBI:55401 [Term] id: CHEBI:9729 name: trimethaphan camsylate def: "The (R)-camphorsulfonate salt of trimethaphan." [] synonym: "Trimethaphan 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "cansilato de trimetafano" RELATED INN [ChemIDplus:] synonym: "d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate" RELATED [ChemIDplus:] synonym: "Trimetaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "trimetaphan camsilate" RELATED INN [KEGG DRUG:] synonym: "trimethaphan camphorsulphonate" RELATED [ChEBI:] synonym: "Trimethaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate" RELATED [ChemIDplus:] synonym: "trimetaphani camsilas" RELATED INN [ChemIDplus:] synonym: "Trimetaphan camsilate" RELATED [ChemIDplus:] synonym: "Trimetaphan camsylate" RELATED [ChemIDplus:] synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)-thiolium 2-oxo-10-bornanesulfonate (1:1)" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "camsilate de trimetaphan" RELATED INN [ChemIDplus:] synonym: "C32H40N2O5S2" RELATED FORMULA [ChEBI:] synonym: "C22H25N2OS.C10H15O4S" RELATED FORMULA [KEGG DRUG:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HALWUDBBYKMYPW-STOWLHSFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6196640 "PubMed citation" xref: KEGG DRUG:D00612 "KEGG DRUG" xref: Beilstein:4114455 "Beilstein Registry Number" xref: ChemIDplus:68-91-7 "CAS Registry Number" is_a: CHEBI:55339 relationship: has_part CHEBI:9728 relationship: has_part CHEBI:55407 [Term] id: CHEBI:58430 name: (S)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (S)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18288 is_a: CHEBI:33554 [Term] id: CHEBI:58458 name: (R)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (R)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18354 is_a: CHEBI:33554 [Term] id: CHEBI:59248 name: sulcofuronate def: "Conjugate base of sulcofuron." [] synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulcofuron anion" RELATED [ChEBI:] synonym: "C19H11Cl4N2O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUMTCOTMQPYTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59246 [Term] id: CHEBI:59661 name: colistimethate(5-) def: "A mixture where R = H or Me. The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate." [] synonym: "colistimethate penta-anion" RELATED [ChEBI:] synonym: "colistin methanesulfonate(5-)" RELATED [ChEBI:] synonym: "C57H102N16O28S5R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59662 relationship: has_part CHEBI:59666 relationship: has_part CHEBI:59667 [Term] id: CHEBI:59666 name: colistimethate A(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A." [] synonym: "polymyxin E1 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistin A methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistimethate A penta-anion" RELATED [ChEBI:] synonym: "polymyxin E1 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H105N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSSIRFLGSWHWDE-NHYGBIDUSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59669 [Term] id: CHEBI:59667 name: colistimethate B(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B." [] synonym: "polymyxin E2 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "colistin B methanesulfonate(5-)" RELATED [ChEBI:] synonym: "polymyxin E2 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistimethate B penta-anion" RELATED [ChEBI:] synonym: "C57H103N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSJNVZGJOIDRT-BJISPZADSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59671 [Term] id: CHEBI:57552 name: 2-oxopropyl-CoM(1-) def: "Conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function." [] synonym: "2-oxopropyl-coenzyme M(1-)" RELATED [ChEBI:] synonym: "2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonate" RELATED [ChEBI:] synonym: "2-oxopropyl-CoM anion" RELATED [ChEBI:] synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15881 is_a: CHEBI:33554 [Term] id: CHEBI:58246 name: sulfonatoacetaldehyde def: "An organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3." [] synonym: "sulfoacetaldehyde" RELATED [UniProt:] synonym: "sulfonatoacetaldehyde anion" RELATED [ChEBI:] synonym: "2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonatoacetaldehyde(1-)" RELATED [ChEBI:] synonym: "2-oxoethane-1-sulfonate" RELATED [ChEBI:] synonym: "C2H3O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTJIXCMSHWPJJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17717 is_a: CHEBI:33554 [Term] id: CHEBI:58286 name: methyl-CoM(1-) def: "An organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3." [] synonym: "methyl-coenzyme M(1-)" RELATED [ChEBI:] synonym: "2-(methylsulfanyl)ethane-1-sulfonate" RELATED [ChEBI:] synonym: "methyl-coenzyme M anion" RELATED [ChEBI:] synonym: "2-(methylsulfanyl)ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-CoM anion" RELATED [ChEBI:] synonym: "C3H7O3S2" RELATED FORMULA [ChEBI:] synonym: "CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGMRHOCVEPGURB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:17827 [Term] id: CHEBI:58319 name: coenzyme M(1-) def: "An organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3." [] synonym: "2-mercaptoethylsulfonate" RELATED [ChEBI:] synonym: "coenzyme M" RELATED [UniProt:] synonym: "2-sulfanylethane-1-sulfonate" RELATED [ChEBI:] synonym: "coenzyme M anion" RELATED [ChEBI:] synonym: "2-sulfanylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-mercaptoethanesulfonate" RELATED [ChEBI:] synonym: "C2H5O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3648824 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17905 is_a: CHEBI:33554 [Term] id: CHEBI:60997 name: (2R)-3-sulfopropanediol(1-) def: "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol." [] synonym: "(2R)-3-sulfopropanediol anion" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-sulfopropanediol" RELATED [UniProt:] synonym: "(R)-2,3-dihydroxypropane-1-sulfonate" RELATED [ChEBI:] synonym: "C3H7O5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPFUJZAAZJXMIP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:60996 [Term] id: CHEBI:62086 name: metamizole(1-) def: "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole." [] synonym: "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonate" RELATED [ChEBI:] synonym: "(antipyrinylmethylamino)methanesulfonate" RELATED [ChEBI:] synonym: "metamizole anion" RELATED [ChEBI:] synonym: "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonate" RELATED [ChEBI:] synonym: "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N3O4S" RELATED FORMULA [ChEBI:] synonym: "CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVWZTYCIRDMTEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:62088 [Term] id: CHEBI:63246 name: DY-732(2-) synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MZQYBBBRPWHZMI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63290 name: Alexa Fluor 405(3-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonic acid." [] synonym: "8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 405 trianion" RELATED [ChEBI:] synonym: "C28H21N2O15S3" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H24N2O15S3/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LOPZCNQQJHFSFH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:51746 name: Alexa Fluor 405 def: "A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate." [] synonym: "tris(N,N-diethylethanaminium) 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 405 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C28H21N2O15S3.3C6H16N" RELATED FORMULA [ChEBI:] synonym: "C46H69N5O15S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLDSMZIBHYTPPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 relationship: has_parent_hydride CHEBI:39106 relationship: has_part CHEBI:45791 is_a: CHEBI:46850 relationship: has_part CHEBI:63290 [Term] id: CHEBI:63291 name: DY-632(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium" [] synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "DY-632 dianion" RELATED [ChEBI:] synonym: "C37H46N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BFTAMZRKLIXDLY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63292 name: DY-634(3-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{3-[1-(3-carboxypropyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}chromenium." [] synonym: "DY-634 trianion" RELATED [ChEBI:] synonym: "2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2O15S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H50N2O15S4/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWEGYZCPOQVQDD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63293 name: DY-652(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" [] synonym: "DY-652 dianion" RELATED [ChEBI:] synonym: "2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H50N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H52N2O12S3/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHZRLIGGRMVDJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63294 name: DY-677(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-2-phenyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" [] synonym: "DY-677 dianion" RELATED [ChEBI:] synonym: "3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H46N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O12S3/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGIUVMVUVJAPPL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63295 name: DY-678(3-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-8,8-dimethyl-2-phenyl-6-(sulfomethyl)-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" [] synonym: "DY-678 trianion" RELATED [ChEBI:] synonym: "C43H45N2O15S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O15S4/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IJKGRMHJXRTGHI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63296 name: DY-682(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-tert-butyl-2-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium." [] synonym: "DY-682 dianion" RELATED [ChEBI:] synonym: "2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H46N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKCHRPCNVKMJE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63297 name: DY-734(3-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}chromenium." [] synonym: "2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "DY-734 trianion" RELATED [ChEBI:] synonym: "C40H49N2O15S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H52N2O15S4/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTFMFIQJOSXJH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63298 name: lucifer yellow carbohydrazide dye(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonic acid." [] synonym: "lucifer yellow carbohydrazide dye dianion" RELATED [ChEBI:] synonym: "6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9N5O9S2" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11N5O9S2/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPVVOAYSGVQSZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:63832 name: bromosulfophthalein(2-) def: "An organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein." [] synonym: "bromosulfophthalein" RELATED [ChEBI:] synonym: "3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromosulfophthalein dianion" RELATED [ChEBI:] synonym: "C20H8Br4O10S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHTXTCNTQJFRIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:1416698 "Reaxys Registry Number" is_a: CHEBI:33554 relationship: has_role CHEBI:37958 relationship: is_conjugate_base_of CHEBI:63836 [Term] id: CHEBI:63929 name: menadione sulfonate def: "An organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3." [] synonym: "menadione sulfonate(1-)" RELATED [ChEBI:] synonym: "2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIXFIQKTHUVFDI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:63930 [Term] id: CHEBI:63945 name: ferrozine(2-) def: "An organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid." [] synonym: "4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "ferrozine cation" RELATED [ChEBI:] synonym: "C20H12N4O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFVUMQYWYNDZDK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:19533553 "Reaxys Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:63946 [Term] id: CHEBI:61331 name: Reactive Blue 5(3-) def: "The organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3." [] synonym: "Reactive Blue 5 quinone" RELATED [UniProt:] synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H17ClN7O11S3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSDSIQGBHACTLY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:61311 is_a: CHEBI:33554 [Term] id: CHEBI:64278 name: Reactive Blue 5 quinol form(3-) def: "The organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3." [] synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Reactive Blue 5" RELATED [UniProt:] synonym: "reduced Reactive Blue 5(3-)" RELATED [ChEBI:] synonym: "C29H21ClN7O11S3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWSFSSBSSCLGKM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12792 "MetaCyc" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:64291 [Term] id: CHEBI:38046 name: Cy3-bifunctional dye(1-) def: "An organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion." [] synonym: "1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H49N4O14S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHOQEZWSNFNUSY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1707530 "Gmelin Registry Number" xref: Reaxys:18172531 "Reaxys Registry Number" is_a: CHEBI:37987 relationship: is_conjugate_base_of CHEBI:37990 is_a: CHEBI:33554 [Term] id: CHEBI:55453 name: genistein 4',7-disulfate(2-) def: "The conjugate base of genistein 4',7-disulfate." [] synonym: "4-[5-hydroxy-4-oxo-7-(sulfonatooxy)-4H-chromen-3-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8O11S2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWNCXQGSYSVIR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33543 relationship: is_conjugate_base_of CHEBI:55454 [Term] id: CHEBI:29257 name: thiosulfite(2-) def: "A sulfur oxide that has formula O2S2." [] synonym: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfite" RELATED [IUPAC:] synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2S](2-)" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:239728 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:35944 is_a: CHEBI:48154 [Term] id: CHEBI:29392 name: disulfanediolate(2-) def: "A sulfur oxide that has formula O2S2." [] synonym: "disulfane-1,2-bis(olate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[OSSO](2-)" RELATED [ChEBI:] synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OSSO(2-)" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]SS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:239573 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:35922 is_a: CHEBI:33482 is_a: CHEBI:48154 [Term] id: CHEBI:35922 name: disulfanediolate(1-) def: "A sulfur oxoanion that has formula HO2S2." [] synonym: "[HOS2O](-)" RELATED [ChEBI:] synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSSO(-)" RELATED [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OSS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2379829 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:35921 relationship: is_conjugate_acid_of CHEBI:29392 is_a: CHEBI:33482 [Term] id: CHEBI:35944 name: thiosulfite(1-) synonym: "hydrogen thiosulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29257 relationship: is_conjugate_base_of CHEBI:35926 [Term] id: CHEBI:35943 name: dioxidosulfanidosulfate(1-) def: "A thiosulfite(1-) that has formula HO2S2." [] synonym: "[SO2(SH)](-)" RELATED [IUPAC:] synonym: "dioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35945 [Term] id: CHEBI:35945 name: hydroxidooxidosulfidosulfate(1-) def: "A thiosulfite(1-) that has formula HO2S2." [] synonym: "hydroxidooxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO(OH)S](-)" RELATED [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OS([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35943 [Term] id: CHEBI:29251 name: disulfite def: "A sulfur oxide that has formula O5S2." [] synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O(O)2SS(O)O](2-)" RELATED [IUPAC:] synonym: "metabisulfite" RELATED [ChemIDplus:] synonym: "[S2O5](2-)" RELATED [IUPAC:] synonym: "O5S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBZKQQHYRPRKNJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23134-05-6 "CAS Registry Number" is_a: CHEBI:33482 is_a: CHEBI:48154 [Term] id: CHEBI:29267 name: peroxydisulfate def: "A sulfur oxide that has formula O8S2." [] synonym: "[S2O8](2-)" RELATED [IUPAC:] synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SOOSO3](2-)" RELATED [IUPAC:] synonym: "peroxydisulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRKICGRDRMAZLK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29268 is_a: CHEBI:48154 [Term] id: CHEBI:37859 name: sulfenate def: "A sulfur oxoanion that has formula HOS." [] synonym: "sulfenate" EXACT [IUPAC:] synonym: "sulfanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO(-)" RELATED [IUPAC:] synonym: "[SHO](-)" RELATED [IUPAC:] synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOS" RELATED FORMULA [ChEBI:] synonym: "[H]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2OS/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239436 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:37858 [Term] id: CHEBI:58619 name: S-alkyl thiosulfate anion def: "Conjugate base of an S-alkyl thiosulfate compound." [] synonym: "S-alkyl thiosulfate anions" RELATED [ChEBI:] synonym: "S-alkyl thiosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S2R" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)S[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:29289 is_a: CHEBI:33482 is_a: CHEBI:25696 [Term] id: CHEBI:64385 name: thiosultap(2-) def: "A doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap." [] synonym: "thiosultap dianion" RELATED [ChEBI:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] disulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO6S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYNKFIVDSJSNGL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58619 relationship: is_conjugate_base_of CHEBI:64387 [Term] id: CHEBI:64387 name: thiosultap(1-) def: "A singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap." [] synonym: "thiosultap monoanion" RELATED [ChEBI:] synonym: "S-[2-(dimethylamino)-3-(sulfosulfanyl)propyl] sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO6S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYNKFIVDSJSNGL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58619 relationship: is_conjugate_base_of CHEBI:39199 relationship: is_conjugate_acid_of CHEBI:64385 [Term] id: CHEBI:61660 name: organic sulfamate oxoanion def: "An anion resulting from the removal of a proton from an organic sulfamic acid group." [] synonym: "organic sulfamic acid anions" RELATED [ChEBI:] synonym: "an organic sulfamic acid anion" RELATED [ChEBI:] synonym: "NO3SR2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:33482 [Term] id: CHEBI:57868 name: N-sulfo-D-glucosamine(1-) def: "An organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine." [] synonym: "2-deoxy-2-(sulfonatoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-sulfo-D-glucosamine anion" RELATED [ChEBI:] synonym: "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate" RELATED [ChEBI:] synonym: "C6H12NO8S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDZVHCOEWJPOB-IVMDWMLBSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:N-sulfo-D-glucosamine "MetaCyc" relationship: is_conjugate_base_of CHEBI:16702 is_a: CHEBI:61660 [Term] id: CHEBI:3024 name: benzenamine sulfate(1-) def: "An organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate." [] synonym: "phenylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenamine sulfate anion" RELATED [ChEBI:] synonym: "Benzenamine sulfate" RELATED [KEGG COMPOUND:] synonym: "aniline sulfate anion" RELATED [ChEBI:] synonym: "N-phenylsulfamate" RELATED [ChEBI:] synonym: "aniline sulfate" RELATED [ChEBI:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEHLMOQXOSLGHN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06011 "KEGG COMPOUND" xref: Reaxys:3906211 "Reaxys Registry Number" is_a: CHEBI:61660 relationship: is_conjugate_base_of CHEBI:61691 [Term] id: CHEBI:33488 name: selenium oxoanion synonym: "selenium oxoanions" RELATED [ChEBI:] synonym: "oxoanions of selenium" RELATED [ChEBI:] synonym: "selenium oxoanion" EXACT [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:26628 [Term] id: CHEBI:15075 name: selenate def: "A selenium oxoanion that has formula O4Se." [] synonym: "SELENATE ION" RELATED [PDBeChem:] synonym: "Selenate" EXACT [ChemIDplus:] synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO4](2-)" RELATED [IUPAC:] synonym: "selenate" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Se" RELATED FORMULA [ChEBI:] synonym: "[O-][Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:SE4 "PDBeChem" xref: ChemIDplus:14124-68-6 "CAS Registry Number" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:33490 [Term] id: CHEBI:33490 name: hydrogenselenate def: "A selenium oxoanion that has formula HO4Se." [] synonym: "HSeO4(-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33488 relationship: is_conjugate_acid_of CHEBI:15075 relationship: is_conjugate_base_of CHEBI:18170 [Term] id: CHEBI:18212 name: selenite(2-) alt_id: CHEBI:15077 alt_id: CHEBI:9090 def: "A selenium oxoanion that has formula O3Se." [] synonym: "[SeO3](2-)" RELATED [IUPAC:] synonym: "selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenit" RELATED [ChEBI:] synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenite" RELATED [KEGG COMPOUND:] synonym: "O3Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14124-67-5 "CAS Registry Number" xref: Gmelin:100833 "Gmelin Registry Number" xref: UM-BBD:c0741 "UM-BBD compID" xref: KEGG COMPOUND:C05684 "KEGG COMPOUND" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:29924 [Term] id: CHEBI:29924 name: hydrogenselenite def: "A selenium oxoanion that has formula HO3Se." [] synonym: "hydrogenselenite(1-)" RELATED [IUPAC:] synonym: "hydrogen selenite" RELATED [ChemIDplus:] synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO2(OH)](-)" RELATED [IUPAC:] synonym: "HSeO3(-)" RELATED [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:164165 "Gmelin Registry Number" xref: ChemIDplus:20638-10-2 "CAS Registry Number" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:26642 relationship: is_conjugate_acid_of CHEBI:18212 [Term] id: CHEBI:33520 name: tellurium oxoanion synonym: "oxoanions of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoanions" RELATED [ChEBI:] synonym: "tellurium oxoanion" EXACT [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:33305 is_a: CHEBI:24834 [Term] id: CHEBI:30464 name: tellurate def: "A tellurium oxoanion that has formula O4Te." [] synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO4](2-)" RELATED [IUPAC:] synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO4(2-)" RELATED [IUPAC:] synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:100877 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:36287 [Term] id: CHEBI:30477 name: tellurite def: "A tellurium oxoanion that has formula O3Te." [] synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus:] synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO3(2-)" RELATED [IUPAC:] synonym: "[TeO3](2-)" RELATED [ChEBI:] synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15852-22-9 "CAS Registry Number" xref: Gmelin:100741 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:33522 [Term] id: CHEBI:33522 name: hydrogentellurite def: "A tellurium oxoanion that has formula HO3Te." [] synonym: "hydroxidodioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO2(OH)](-)" RELATED [IUPAC:] synonym: "HTeO3(-)" RELATED [IUPAC:] synonym: "HO3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323330 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:30465 relationship: is_conjugate_acid_of CHEBI:30477 [Term] id: CHEBI:36287 name: hydrogentellurate def: "A tellurium oxoanion that has formula HO4Te." [] synonym: "hydrogentellurate" EXACT [IUPAC:] synonym: "HTeO4(-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323795 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_acid_of CHEBI:30464 relationship: is_conjugate_base_of CHEBI:30463 [Term] id: CHEBI:36289 name: orthotellurate ion synonym: "orthotellurate anions" RELATED [ChEBI:] synonym: "orthotellurate ions" RELATED [ChEBI:] is_a: CHEBI:33520 [Term] id: CHEBI:30462 name: orthotellurate(6-) def: "An orthotellurate ion that has formula O6Te." [] synonym: "orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO6(6-)" RELATED [IUPAC:] synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO6](6-)" RELATED [IUPAC:] synonym: "O6Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:260417 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_base_of CHEBI:36288 [Term] id: CHEBI:36288 name: orthotellurate(5-) def: "An orthotellurate ion that has formula HO6Te." [] synonym: "HTeO6(5-)" RELATED [IUPAC:] synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO5(OH)](5-)" RELATED [IUPAC:] synonym: "HO6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:324847 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:30462 relationship: is_conjugate_base_of CHEBI:36290 [Term] id: CHEBI:36290 name: orthotellurate(4-) def: "An orthotellurate ion that has formula H2O6Te." [] synonym: "H2TeO6(4-)" RELATED [IUPAC:] synonym: "dihydroxidotetraoxidotellurate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO4(OH)2](4-)" RELATED [IUPAC:] synonym: "H2O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:324848 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36288 relationship: is_conjugate_base_of CHEBI:36291 [Term] id: CHEBI:36291 name: orthotellurate(3-) def: "An orthotellurate ion that has formula H3O6Te." [] synonym: "trihydroxidotrioxidotellurate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO3(OH)3](3-)" RELATED [IUPAC:] synonym: "H3TeO6(3-)" RELATED [IUPAC:] synonym: "trihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:324850 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36290 relationship: is_conjugate_base_of CHEBI:36292 [Term] id: CHEBI:36292 name: orthotellurate(2-) def: "An orthotellurate ion that has formula H4O6Te." [] synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4TeO6(2-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO2(OH)4](2-)" RELATED [IUPAC:] synonym: "H4O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324851 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36291 relationship: is_conjugate_base_of CHEBI:36293 [Term] id: CHEBI:36293 name: orthotellurate(1-) def: "An orthotellurate ion that has formula H5O6Te." [] synonym: "[TeO(OH)5](-)" RELATED [IUPAC:] synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5TeO6(-)" RELATED [IUPAC:] synonym: "H5O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:240158 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36292 relationship: is_conjugate_base_of CHEBI:30461 [Term] id: CHEBI:33619 name: boron oxoanion synonym: "boron oxoanions" RELATED [ChEBI:] synonym: "boron oxoanion" EXACT [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:35406 [Term] id: CHEBI:30175 name: perborate(2-) def: "A boron oxoanion that has formula H4B2O8." [] synonym: "perborate" RELATED [IUPAC:] synonym: "[B2(O2)2(OH)4](2-)" RELATED [IUPAC:] synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" RELATED [ChEBI:] synonym: "H4B2O8" RELATED FORMULA [ChEBI:] synonym: "O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101759 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:22909 name: borate ion synonym: "borate ions" RELATED [ChEBI:] synonym: "borate ion" EXACT [ChEBI:] synonym: "borate anions" RELATED [ChEBI:] is_a: CHEBI:33619 [Term] id: CHEBI:22908 name: borate def: "A borate ion that has formula BO3." [] synonym: "trioxoborate(III) anion" RELATED [ChEBI:] synonym: "BO3(3-)" RELATED [IUPAC:] synonym: "[BO3](3-)" RELATED [IUPAC:] synonym: "trioxoborate(3-) ion" RELATED [ChEBI:] synonym: "borate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "borate ion" RELATED [ChEBI:] synonym: "(BO3)3-" RELATED [ChEBI:] synonym: "BO3" RELATED FORMULA [ChEBI:] synonym: "[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBUEUYNUDRHOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164057 "Gmelin Registry Number" is_a: CHEBI:22909 relationship: is_conjugate_base_of CHEBI:29255 [Term] id: CHEBI:29255 name: hydrogenborate def: "A borate ion that has formula BHO3." [] synonym: "hydrogen(trioxidoborate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HBO3(2-)" RELATED [IUPAC:] synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "[BO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSGFLRDNVXLHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:674511 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:22908 relationship: is_conjugate_base_of CHEBI:29254 is_a: CHEBI:22909 [Term] id: CHEBI:29254 name: dihydrogenborate def: "A borate ion that has formula BH2O3." [] synonym: "dihydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2BO3(-)" RELATED [IUPAC:] synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[BO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=URSLCTBXQMKCFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49252 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:29255 relationship: is_conjugate_base_of CHEBI:33118 is_a: CHEBI:22909 [Term] id: CHEBI:41132 name: tetrahydroxoborate(1-) alt_id: CHEBI:41127 alt_id: CHEBI:30171 def: "A borate ion that has formula BH4O4." [] synonym: "BORATE ION" RELATED [PDBeChem:] synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(OH)4](-)" RELATED [ChEBI:] synonym: "B(OH)4(-)" RELATED [ChEBI:] synonym: "tetrahydroxoborate" RELATED [ChEBI:] synonym: "BH4O4" RELATED FORMULA [ChEBI:] synonym: "[H]O[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCFLOKKYWBPKFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BO4 "PDBeChem" xref: Gmelin:1966 "Gmelin Registry Number" is_a: CHEBI:22909 [Term] id: CHEBI:30173 name: metaborate def: "A boron oxoanion that has formula B3O7." [] synonym: "metaborate" EXACT IUPAC_NAME [IUPAC:] synonym: "(BO2(-))n" RELATED [IUPAC:] synonym: "boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "-(-B(O(-))O-)-n(n-)" RELATED [IUPAC:] synonym: "B3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/B3O7/c4-1(5)9-3(8)10-2(6)7/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NGKQNTOXCAGWRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14100-65-3 "CAS Registry Number" xref: Gmelin:1047 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:38889 name: tetraborate(2-) def: "A boron oxoanion that has formula B4H4O9." [] synonym: "[B4O5(OH)4](2-)" RELATED [ChEBI:] synonym: "1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "B4H4O9" RELATED FORMULA [ChEBI:] synonym: "[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNWLUPCUVMABOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:306362 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:30177 name: hydroperoxo(trihydroxo)borate(1-) def: "A boron oxoanion that has formula BH4O5." [] synonym: "(dioxidanido)trihydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxy(trihydroxy)boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(OH)3(OOH)](-)" RELATED [ChEBI:] synonym: "BH4O5" RELATED FORMULA [ChEBI:] synonym: "[H]OO[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCLALKWXQGIYAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:305570 "Gmelin Registry Number" is_a: CHEBI:33619 relationship: has_functional_parent CHEBI:33118 [Term] id: CHEBI:32617 name: (+)-aplasmomycin def: "A boron oxoanion that has formula C40H60BNaO14." [] synonym: "sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "aplasmomycin" RELATED [ChemIDplus:] synonym: "C40H60BNaO14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\\C=C\\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEIYDRPAWIMINR-ZDKANEFWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61230-25-9 "CAS Registry Number" xref: Beilstein:5801225 "Beilstein Registry Number" is_a: CHEBI:25105 is_a: CHEBI:33619 [Term] id: CHEBI:35405 name: transition element oxoanion synonym: "transition metal oxoanions" RELATED [ChEBI:] synonym: "transition metal oxoanion" RELATED [ChEBI:] synonym: "transition element oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33861 is_a: CHEBI:24834 [Term] id: CHEBI:35402 name: chromium oxoanion synonym: "oxoanions of chromium" RELATED [ChEBI:] synonym: "chromium oxoanion" EXACT [ChEBI:] synonym: "chromium oxoanions" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:35405 [Term] id: CHEBI:35404 name: chromate(2-) alt_id: CHEBI:29393 alt_id: CHEBI:23231 def: "A chromium oxoanion that has formula CrO4." [] synonym: "chromate" RELATED [UniProt:] synonym: "[CrO4](2-)" RELATED [MolBase:] synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromate" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4(2-)" RELATED [IUPAC:] synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromate(2-)" RELATED [IUPAC:] synonym: "chromate(VI)" RELATED [ChemIDplus:] synonym: "tetraoxochromate(VI)" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCDOYSPFYFSLEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11104-59-9 "CAS Registry Number" xref: ChEMBL:1326209 "ChEMBL COMPOUND" xref: Gmelin:2047 "Gmelin Registry Number" xref: MolBase:125 "MolBase" xref: ChemIDplus:13907-45-4 "CAS Registry Number" xref: ChEBI:c0803 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:33144 is_a: CHEBI:35402 [Term] id: CHEBI:33144 name: hydrogenchromate def: "A chromium oxoanion that has formula CrHO4." [] synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen chromate" RELATED [IUPAC:] synonym: "[CrO3(OH)](-)" RELATED [ChEBI:] synonym: "HCrO4(-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrHO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNQOSLDJBAESSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:81997 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35404 relationship: is_conjugate_base_of CHEBI:33143 is_a: CHEBI:35402 [Term] id: CHEBI:33141 name: dichromate(2-) def: "A chromium oxoanion that has formula Cr2O7." [] synonym: "mu-oxo-hexaoxodichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromat" RELATED [ChEBI:] synonym: "dichromate ion(2-)" RELATED [ChemIDplus:] synonym: "Cr2O7(2-)" RELATED [IUPAC:] synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bichromate" RELATED [ChemIDplus:] synonym: "dichromate" RELATED [ChemIDplus:] synonym: "[Cr2O7](2-)" RELATED [ChEBI:] synonym: "Cr2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOCTUWSJJQCPFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1083243 "ChEMBL COMPOUND" xref: Gmelin:26867 "Gmelin Registry Number" xref: ChemIDplus:13907-47-6 "CAS Registry Number" is_a: CHEBI:35402 relationship: is_conjugate_base_of CHEBI:33142 [Term] id: CHEBI:33142 name: hydrogen dichromate def: "A chromium oxoanion that has formula Cr2HO7." [] synonym: "HCr2O7(-)" RELATED [IUPAC:] synonym: "[(HO)Cr(O)2OCr(O)3](-)" RELATED [ChEBI:] synonym: "hydrogen dichromate" EXACT [IUPAC:] synonym: "hydrogen(heptaoxidodichromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2HO7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKFPJYCOKVCPLO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:130921 "Gmelin Registry Number" is_a: CHEBI:35402 relationship: is_conjugate_acid_of CHEBI:33141 relationship: is_conjugate_base_of CHEBI:23234 [Term] id: CHEBI:30724 name: dioxidodiperoxidochromate(2-) def: "A chromium oxoanion that has formula CrO6." [] synonym: "[CrO2(O2)2](2-)" RELATED [ChEBI:] synonym: "dioxidodiperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidodiperoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO2(O2)2(2-)" RELATED [IUPAC:] synonym: "CrO6" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]123([O-])OO1.O2O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBAUUEYIXVBDCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:325007 "Gmelin Registry Number" is_a: CHEBI:35402 is_a: CHEBI:48235 [Term] id: CHEBI:30073 name: tetraoxidochromate(4-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "CrO4(4-)" RELATED [IUPAC:] synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrO4](4-)" RELATED [MolBase:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYVFBYBBZYEYBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532728 "Gmelin Registry Number" xref: MolBase:1207 "MolBase" is_a: CHEBI:35402 [Term] id: CHEBI:30072 name: tetraoxidochromate(3-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "tetraoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrO4](3-)" RELATED [MolBase:] synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4(3-)" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WELXZVMWQRCCSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:262 "MolBase" xref: Gmelin:2046 "Gmelin Registry Number" xref: ChemIDplus:14333-16-5 "CAS Registry Number" is_a: CHEBI:35402 [Term] id: CHEBI:30723 name: tetraperoxidochromate(3-) def: "A chromium oxoanion that has formula CrO8." [] synonym: "tetraperoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraperoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(O2)4(3-)" RELATED [IUPAC:] synonym: "[Cr(O2)4](3-)" RELATED [MolBase:] synonym: "CrO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr-3]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O2/c;4*1-2/q+5;4*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKLYJJNCXDGZPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:135 "MolBase" xref: Gmelin:27100 "Gmelin Registry Number" is_a: CHEBI:35402 is_a: CHEBI:48235 [Term] id: CHEBI:35118 name: manganese oxoanion synonym: "manganese oxoanions" RELATED [ChEBI:] synonym: "manganese oxoanion" EXACT [ChEBI:] is_a: CHEBI:35117 is_a: CHEBI:35405 [Term] id: CHEBI:25939 name: permanganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "[MnO4](-)" RELATED [MolBase:] synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4(-)" RELATED [IUPAC:] synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Permanganat" RELATED [ChEBI:] synonym: "permanganate ion" RELATED [ChEBI:] synonym: "tetraoxomanganate(1-)" RELATED [IUPAC:] synonym: "Manganat(VII)" RELATED [ChEBI:] synonym: "tetraoxomanganate(VII)" RELATED [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDODHDPVPPRDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14333-13-2 "CAS Registry Number" xref: MolBase:20 "MolBase" xref: Gmelin:2044 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35124 [Term] id: CHEBI:25152 name: manganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "MnO4(2-)" RELATED [IUPAC:] synonym: "manganate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganate ion" RELATED [ChEBI:] synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO4](2-)" RELATED [MolBase:] synonym: "manganate" EXACT [IUPAC:] synonym: "Manganat(VI)" RELATED [ChEBI:] synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBSANEJBGMCTBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:14 "MolBase" xref: ChemIDplus:14333-14-3 "CAS Registry Number" xref: Gmelin:2043 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35123 [Term] id: CHEBI:29244 name: hypomanganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Manganat(V)" RELATED [ChEBI:] synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypomanganat" RELATED [ChEBI:] synonym: "MnO4(3-)" RELATED [IUPAC:] synonym: "[MnO4](3-)" RELATED [MolBase:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFYHRLFROMBLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:16 "MolBase" xref: Gmelin:2042 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35127 [Term] id: CHEBI:35123 name: hydrogen manganate def: "A manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated." [] synonym: "HMnO4(-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mn(OH)O3](-)" RELATED [MolBase:] synonym: "[MnO3(OH)](-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQNFPAGRZQMGFB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MolBase:775 "MolBase" xref: Reaxys:16822708 "Reaxys Registry Number" xref: Gmelin:1484173 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_acid_of CHEBI:25152 relationship: is_conjugate_base_of CHEBI:35119 [Term] id: CHEBI:35126 name: dihydroxidodioxidomanganate(1-) def: "A manganese oxoanion that has formula H2MnO4." [] synonym: "[MnO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4(-)" RELATED [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTINEGZUBCMJDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:277886 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35125 relationship: is_conjugate_acid_of CHEBI:35127 [Term] id: CHEBI:35127 name: hydroxidotrioxidomanganate(2-) def: "A manganese oxoanion that has formula HMnO4." [] synonym: "hydrogen(tetraoxidomanganate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO3(OH)](2-)" RELATED [IUPAC:] synonym: "HMnO3(2-)" RELATED [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJZDFHKXMSLDAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:277883 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35126 relationship: is_conjugate_acid_of CHEBI:29244 [Term] id: CHEBI:30528 name: vanadium oxoanion alt_id: CHEBI:27272 alt_id: CHEBI:9929 alt_id: CHEBI:35167 synonym: "vanadium oxoanions" RELATED [ChEBI:] synonym: "Vanadate" RELATED [KEGG COMPOUND:] synonym: "vanadium oxoanion" EXACT [ChEBI:] xref: KEGG COMPOUND:C00754 "KEGG COMPOUND" is_a: CHEBI:35166 is_a: CHEBI:35405 [Term] id: CHEBI:37850 name: decavanadate(6-) def: "A metal-oxygen cluster that has formula O28V10." [] synonym: "octacosaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxidodecavanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "decavanadate(V)" RELATED [ChEBI:] synonym: "DECAVANADATE" RELATED [PDBeChem:] synonym: "[V10O28](6-)" RELATED [ChEBI:] synonym: "octacosaoxodecavanadate(V)" RELATED [IUPAC:] synonym: "tetradeca-mu-oxido-tetra-mu(3)-oxido-di-mu(6)-oxido-octaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O28V10" RELATED FORMULA [ChEBI:] synonym: "[O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202" RELATED SMILES [ChEBI:] synonym: "InChI=1S/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OSBWBKHFRWKREF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DVT "PDBeChem" xref: Gmelin:113195 "Gmelin Registry Number" xref: Gmelin:65002 "Gmelin Registry Number" is_a: CHEBI:30528 is_a: CHEBI:37896 [Term] id: CHEBI:46272 name: cyclo-tetravanadate(4-) alt_id: CHEBI:37851 alt_id: CHEBI:46270 def: "A vanadium oxoanion that has formula O12V4." [] synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLO-TETRAMETAVANADATE" RELATED [PDBeChem:] synonym: "O12V4" RELATED FORMULA [ChEBI:] synonym: "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTPEXQBEHJTBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4584 "Gmelin Registry Number" xref: PDBeChem:V4O "PDBeChem" is_a: CHEBI:30528 [Term] id: CHEBI:37855 name: trivanadate(5-) def: "A vanadium oxoanion that has formula O10V3." [] synonym: "decaoxidotrivanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(tetraoxidovanadato)dioxidovanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "V3O10(5-)" RELATED [IUPAC:] synonym: "[V3O10](5-)" RELATED [IUPAC:] synonym: "O10V3" RELATED FORMULA [ChEBI:] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/10O.3V/q;;;;;5*-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MYJCRULIKZOYEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:604296 "Gmelin Registry Number" is_a: CHEBI:30528 [Term] id: CHEBI:53340 name: polyvanadate def: "A compound composed of linked vanadate units." [] synonym: "polyvanadates" RELATED [SUBMITTER:] synonym: "(O4V)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:30528 [Term] id: CHEBI:46409 name: tetravanadate(6-) alt_id: CHEBI:37854 alt_id: CHEBI:46405 def: "A polyvanadate that has formula O13V4." [] synonym: "tridecaoxidotetravanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapolyvanadate" RELATED [ChEBI:] synonym: "TETRAMETAVANADATE" RELATED [PDBeChem:] synonym: "O13V4" RELATED FORMULA [ChEBI:] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/13O.4V/q;;;;;;;6*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXIADNYSXBZKBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:334239 "Gmelin Registry Number" xref: PDBeChem:VO3 "PDBeChem" is_a: CHEBI:53340 [Term] id: CHEBI:46442 name: vanadate(3-) alt_id: CHEBI:46439 alt_id: CHEBI:10617 def: "A vanadium oxoanion that has formula O4V." [] synonym: "VANADATE ION" RELATED [PDBeChem:] synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthovanadate" RELATED [ChEBI:] synonym: "VO4(3-)" RELATED [IUPAC:] synonym: "vanadate" RELATED [ChemIDplus:] synonym: "ortho-Vanadate" RELATED [KEGG COMPOUND:] synonym: "[VO4](3-)" RELATED [MolBase:] synonym: "tetraoxovanadate(V)" RELATED [ChEBI:] synonym: "tetraoxovanadate(3-)" RELATED [ChEBI:] synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.V/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=LSGOVYNHVSXFFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:VO4 "PDBeChem" xref: MolBase:48 "MolBase" xref: KEGG COMPOUND:C11627 "KEGG COMPOUND" xref: ChemIDplus:14333-18-7 "CAS Registry Number" xref: COMe:MOL000160 "COMe" xref: KEGG COMPOUND:14333-18-7 "CAS Registry Number" xref: Gmelin:2106 "Gmelin Registry Number" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35168 [Term] id: CHEBI:35168 name: hydrogenvanadate def: "A vanadium oxoanion that has formula HO4V." [] synonym: "HVO4(2-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[VO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen vanadate(V)" RELATED [ChEBI:] synonym: "[V(OH)O3](2-)" RELATED [MolBase:] synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFDNVQLJBWZOME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MolBase:50 "MolBase" xref: Gmelin:2108 "Gmelin Registry Number" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35169 relationship: is_conjugate_acid_of CHEBI:46442 [Term] id: CHEBI:35169 name: dihydrogenvanadate def: "A vanadium oxoanion that has formula H2O4V." [] synonym: "H2VO4(-)" RELATED [IUPAC:] synonym: "[V(OH)2O2](-)" RELATED [MolBase:] synonym: "[VO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFEYTWVSRDLPLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:2109 "Gmelin Registry Number" xref: MolBase:53 "MolBase" is_a: CHEBI:30528 relationship: is_conjugate_acid_of CHEBI:35168 relationship: is_conjugate_base_of CHEBI:27273 [Term] id: CHEBI:36262 name: molybdenum oxoanion synonym: "molybdenum oxoanion" EXACT [ChEBI:] synonym: "molybdenum oxoanions" RELATED [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35202 [Term] id: CHEBI:36264 name: molybdate alt_id: CHEBI:6967 alt_id: CHEBI:25368 def: "A molybdenum oxoanion that has formula MoO4." [] synonym: "molybdate" EXACT [UniProt:] synonym: "[MoO4](2-)" RELATED [MolBase:] synonym: "MOLYBDATE ION" RELATED [PDBeChem:] synonym: "Molybdate" EXACT [KEGG COMPOUND:] synonym: "tetraoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFBJEMVZONFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:404354 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06232 "KEGG COMPOUND" xref: ChemIDplus:14259-85-9 "CAS Registry Number" xref: MolBase:230 "MolBase" xref: Gmelin:2155 "Gmelin Registry Number" xref: PDBeChem:MOO "PDBeChem" is_a: CHEBI:36262 relationship: is_conjugate_base_of CHEBI:36263 [Term] id: CHEBI:36263 name: hydrogenmolybdate def: "A molybdenum oxoanion that has formula HMoO4." [] synonym: "hydroxidodioxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen molybdate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMoO4(-)" RELATED [ChEBI:] synonym: "HMoO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIBXJCYCRLUCEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36262 relationship: is_conjugate_acid_of CHEBI:36264 relationship: is_conjugate_base_of CHEBI:25371 [Term] id: CHEBI:36269 name: dimolybdate(2-) def: "A molybdenum oxoanion that has formula Mo2O7." [] synonym: "mu-oxo-hexaoxodimolybdate(2-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(trioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodimolybdate(VI)" RELATED [IUPAC:] synonym: "[Mo2O7](2-)" RELATED [ChEBI:] synonym: "Mo2O7(2-)" RELATED [IUPAC:] synonym: "Mo2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APHWKGWBFHQXIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27028 "Gmelin Registry Number" is_a: CHEBI:36262 relationship: is_conjugate_base_of CHEBI:36268 [Term] id: CHEBI:36268 name: hydrogen dimolybdate def: "A molybdenum oxoanion that has formula HMo2O7." [] synonym: "HMo2O7(-)" RELATED [IUPAC:] synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)Mo(O)2OMo(O)3](-)" RELATED [ChEBI:] synonym: "HMo2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPPOHOXBAIXMW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1947025 "Gmelin Registry Number" is_a: CHEBI:36262 relationship: is_conjugate_acid_of CHEBI:36269 relationship: is_conjugate_base_of CHEBI:36266 [Term] id: CHEBI:36270 name: tungsten oxoanion synonym: "tungsten oxoanions" RELATED [ChEBI:] synonym: "tungsten oxoanion" EXACT [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35233 [Term] id: CHEBI:46502 name: tungstate alt_id: CHEBI:30518 alt_id: CHEBI:46497 def: "A tungsten oxoanion that has formula O4W." [] synonym: "tungstate" EXACT [UniProt:] synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "wolframate" RELATED [ChEBI:] synonym: "[WO4](2-)" RELATED [MolBase:] synonym: "Wolframat" RELATED [ChEBI:] synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TUNGSTATE(VI)ION" RELATED [PDBeChem:] synonym: "O4W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.W/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=PBYZMCDFOULPGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:404380 "ChEMBL COMPOUND" xref: Gmelin:2540 "Gmelin Registry Number" xref: MolBase:529 "MolBase" xref: ChemIDplus:14311-52-5 "CAS Registry Number" xref: PDBeChem:WO4 "PDBeChem" is_a: CHEBI:36270 relationship: is_conjugate_base_of CHEBI:36271 [Term] id: CHEBI:36271 name: hydrogentungstate def: "A tungsten oxoanion that has formula HO4W." [] synonym: "hydroxidodioxidotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HWO4(-)" RELATED [IUPAC:] synonym: "[WO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4W" RELATED FORMULA [ChEBI:] synonym: "[H]O[W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGUPUDUDXSOSNF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:26402 "Gmelin Registry Number" is_a: CHEBI:36270 relationship: is_conjugate_acid_of CHEBI:46502 relationship: is_conjugate_base_of CHEBI:36272 [Term] id: CHEBI:46637 name: pentaoxotungstate(4-) def: "A tungsten oxoanion that has formula O5W." [] synonym: "[WO5](4-)" RELATED [IUPAC:] synonym: "pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxowolframate(4-)" RELATED [ChEBI:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1455060 "Gmelin Registry Number" is_a: CHEBI:36270 [Term] id: CHEBI:46449 name: (SPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "TUNGSTATE(VI) ION" RELATED [PDBeChem:] synonym: "(SPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:WO5 "PDBeChem" is_a: CHEBI:46637 [Term] id: CHEBI:46639 name: (TBPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "(TBPY-5)-pentaoxotungstate(4-)" EXACT [IUPAC:] synonym: "(TBPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:325165 "Gmelin Registry Number" is_a: CHEBI:46637 [Term] id: CHEBI:37242 name: rhenium oxoanion synonym: "rhenium oxoanions" RELATED [ChEBI:] synonym: "rhenium oxoanion" EXACT [ChEBI:] is_a: CHEBI:37241 is_a: CHEBI:35405 [Term] id: CHEBI:49858 name: tetraoxorhenate(1-) alt_id: CHEBI:37236 alt_id: CHEBI:49857 def: "A rhenium oxoanion that has formula O4Re." [] synonym: "perrhenate" RELATED [ChemIDplus:] synonym: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(VII)" RELATED [IUPAC:] synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:] synonym: "[ReO4](-)" RELATED [MolBase:] synonym: "ReO4(-)" RELATED [IUPAC:] synonym: "PERRHENATE" RELATED [PDBeChem:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Re/q;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=WPWXHJFQOFOBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2542 "Gmelin Registry Number" xref: ChemIDplus:14333-24-5 "CAS Registry Number" xref: MolBase:118 "MolBase" xref: PDBeChem:REO "PDBeChem" is_a: CHEBI:37242 [Term] id: CHEBI:37243 name: tetraoxorhenate(2-) def: "A rhenium oxoanion that has formula O4Re." [] synonym: "tetraoxorhenate(VI)" RELATED [IUPAC:] synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[ReO4](2-)" RELATED [MolBase:] synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:] synonym: "ReO4(2-)" RELATED [IUPAC:] synonym: "rhenate" RELATED [ChEBI:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Re/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=HRLYFPKUYKFYJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2541 "Gmelin Registry Number" xref: MolBase:422 "MolBase" is_a: CHEBI:37242 [Term] id: CHEBI:36829 name: polyatomic monoanion synonym: "polyatomic monoanions" RELATED [ChEBI:] is_a: CHEBI:36830 is_a: CHEBI:33273 [Term] id: CHEBI:36828 name: pseudohalide anion synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalogen ion" RELATED [ChEBI:] synonym: "pseudohalides" RELATED [ChEBI:] synonym: "pseudohalogen anion" RELATED [ChEBI:] synonym: "pseudohalide anions" RELATED [ChEBI:] is_a: CHEBI:36829 [Term] id: CHEBI:40910 name: azide alt_id: CHEBI:40904 alt_id: CHEBI:22679 def: "A triatomic nitrogen that has formula N3." [] synonym: "AZIDE ION" RELATED [PDBeChem:] synonym: "azide" EXACT [ChEBI:] synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "azide" EXACT IUPAC_NAME [IUPAC:] synonym: "N3(-)" RELATED [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N3/c1-3-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVRMZWNICZWHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:448351 "ChEMBL COMPOUND" xref: PDBeChem:AZI "PDBeChem" xref: NIST Chemistry WebBook:14343-69-2 "CAS Registry Number" xref: Gmelin:24977 "Gmelin Registry Number" is_a: CHEBI:22680 relationship: has_role CHEBI:25355 relationship: is_conjugate_base_of CHEBI:29449 is_a: CHEBI:35108 is_a: CHEBI:36828 [Term] id: CHEBI:17514 name: cyanide alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that has formula CN." [] synonym: "CN(-)" RELATED [IUPAC:] synonym: "Cyanide" EXACT [ChEBI:] synonym: "Zyanid" RELATED [ChEBI:] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide" EXACT [UniProt:] synonym: "Prussiate" RELATED [KEGG COMPOUND:] synonym: "Cyanide" EXACT [KEGG COMPOUND:] synonym: "CN-" RELATED [KEGG COMPOUND:] synonym: "CYANIDE ION" RELATED [PDBeChem:] synonym: "CN" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFXPMWWXUTWYJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:89 "Gmelin Registry Number" xref: ChemIDplus:57-12-5 "CAS Registry Number" xref: Beilstein:1900509 "Beilstein Registry Number" xref: NIST Chemistry WebBook:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C00177 "KEGG COMPOUND" xref: PDBeChem:CYN "PDBeChem" relationship: is_conjugate_base_of CHEBI:18407 is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:36856 relationship: has_role CHEBI:38501 [Term] id: CHEBI:36572 name: cyanide salt synonym: "cyanide salts" RELATED [ChEBI:] synonym: "cyanide salt" EXACT [ChEBI:] is_a: CHEBI:23424 relationship: has_part CHEBI:17514 [Term] id: CHEBI:33192 name: sodium cyanide def: "A cyanide salt that has formula CNNa." [] synonym: "Natriumcyanid" RELATED [ChEBI:] synonym: "Natriumzyanid" RELATED [ChEBI:] synonym: "NaCN" RELATED [IUPAC:] synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide of sodium" RELATED [NIST Chemistry WebBook:] synonym: "CNNa" RELATED FORMULA [ChEBI:] synonym: "[Na]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN.Na/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=RTVFYQXEHKQMKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3587243 "Beilstein Registry Number" xref: ChemIDplus:143-33-9 "CAS Registry Number" xref: NIST Chemistry WebBook:143-33-9 "CAS Registry Number" xref: Gmelin:1041163 "Gmelin Registry Number" is_a: CHEBI:36572 is_a: CHEBI:64708 [Term] id: CHEBI:33191 name: potassium cyanide def: "A cyanide salt that has formula CKN." [] synonym: "potassium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumzyanid" RELATED [ChEBI:] synonym: "Kaliumcyanid" RELATED [ChEBI:] synonym: "cyanide of potassium" RELATED [NIST Chemistry WebBook:] synonym: "KCN" RELATED [IUPAC:] synonym: "Zyankali" RELATED [ChEBI:] synonym: "CKN" RELATED FORMULA [ChEBI:] synonym: "[K]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN.K/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=YUZRZFQHUCKACF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647425 "Gmelin Registry Number" xref: NIST Chemistry WebBook:151-50-8 "CAS Registry Number" xref: Beilstein:3593645 "Beilstein Registry Number" xref: ChemIDplus:151-50-8 "CAS Registry Number" xref: ChemIDplus:4652394 "Beilstein Registry Number" is_a: CHEBI:36572 is_a: CHEBI:64708 [Term] id: CHEBI:29195 name: cyanate alt_id: CHEBI:14037 alt_id: CHEBI:23419 def: "A pseudohalide anion that has formula CNO." [] synonym: "Cyanat" RELATED [ChEBI:] synonym: "cyanate ion" RELATED [ChemIDplus:] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[C(N)O](-)" RELATED [IUPAC:] synonym: "Zyanat" RELATED [ChEBI:] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(-)" RELATED [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: UM-BBD:c0568 "UM-BBD compID" xref: UM-BBD:661-20-1 "CAS Registry Number" xref: ChEBI:C01417 "KEGG COMPOUND" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29202 is_a: CHEBI:35352 relationship: is_conjugate_base_of CHEBI:28024 [Term] id: CHEBI:36831 name: cyanate salt synonym: "Cyanatsalze" RELATED [ChEBI:] synonym: "cyanate salts" RELATED [ChEBI:] synonym: "Cyanatsalz" RELATED [ChEBI:] synonym: "cyanate salt" EXACT [ChEBI:] is_a: CHEBI:23420 relationship: has_part CHEBI:29195 [Term] id: CHEBI:38904 name: potassium cyanate def: "A cyanate salt that has formula CKNO." [] synonym: "cyanic acid, potassium salt" RELATED [ChemIDplus:] synonym: "Kaliumzyanat" RELATED [ChEBI:] synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "KOCN" RELATED [IUPAC:] synonym: "Kaliumcyanat" RELATED [ChemIDplus:] synonym: "CKNO" RELATED FORMULA [ChEBI:] synonym: "[K]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKKCIDNWFBPDBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3560091 "Beilstein Registry Number" xref: Gmelin:971593 "Gmelin Registry Number" xref: Gmelin:21361 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-28-3 "CAS Registry Number" xref: ChemIDplus:590-28-3 "CAS Registry Number" is_a: CHEBI:36831 relationship: has_role CHEBI:24527 is_a: CHEBI:64708 [Term] id: CHEBI:38906 name: sodium cyanate def: "A cyanate salt that has formula CNNaO." [] synonym: "NaOCN" RELATED [IUPAC:] synonym: "cyanic acid, sodium salt" RELATED [ChemIDplus:] synonym: "Natriumcyanat" RELATED [ChEBI:] synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumzyanat" RELATED [ChEBI:] synonym: "CNNaO" RELATED FORMULA [ChEBI:] synonym: "[Na]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVCDLGYNFYZZOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:1159669 "ChEMBL COMPOUND" xref: ChemIDplus:917-61-3 "CAS Registry Number" xref: NIST Chemistry WebBook:917-61-3 "CAS Registry Number" xref: Beilstein:3655041 "Beilstein Registry Number" is_a: CHEBI:36831 is_a: CHEBI:64708 [Term] id: CHEBI:18022 name: thiocyanate alt_id: CHEBI:24926 alt_id: CHEBI:26954 alt_id: CHEBI:45576 alt_id: CHEBI:15234 def: "A pseudohalide anion that has formula CNS." [] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N#C-S(-)" RELATED [ChEBI:] synonym: "[S-C#N](-)" RELATED [ChEBI:] synonym: "thiocyanate" EXACT [IUPAC:] synonym: "NCS-" RELATED [NIST Chemistry WebBook:] synonym: "SCN(-)" RELATED [IUPAC:] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiozyanat" RELATED [ChEBI:] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus:] synonym: "Rhodanid" RELATED [ChEBI:] synonym: "rhodanide" RELATED [ChEBI:] synonym: "THIOCYANATE ION" RELATED [PDBeChem:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-04-5 "CAS Registry Number" xref: KEGG COMPOUND:302-04-5 "CAS Registry Number" xref: NIST Chemistry WebBook:302-04-5 "CAS Registry Number" xref: Gmelin:1089 "Gmelin Registry Number" xref: Beilstein:1901207 "Beilstein Registry Number" xref: ChEBI:c0560 "UM-BBD compID" xref: PDBeChem:SCN "PDBeChem" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:24928 is_a: CHEBI:26835 relationship: is_conjugate_base_of CHEBI:29200 [Term] id: CHEBI:29445 name: selenocyanate def: "A pseudohalide anion that has formula CNSe." [] synonym: "selenocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeCN](-)" RELATED [IUPAC:] synonym: "SELENOCYANATE ION" RELATED [PDBeChem:] synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5749-48-4 "CAS Registry Number" xref: Gmelin:81789 "Gmelin Registry Number" xref: Beilstein:3903347 "Beilstein Registry Number" xref: PDBeChem:SEK "PDBeChem" xref: Beilstein:1848016 "Beilstein Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29778 relationship: is_conjugate_base_of CHEBI:29779 [Term] id: CHEBI:36837 name: tellurocyanate def: "A pseudohalide anion that has formula CNTe." [] synonym: "[TeCN](-)" RELATED [IUPAC:] synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] synonym: "[Te-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNTe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:217394 "Gmelin Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:36833 relationship: is_conjugate_base_of CHEBI:36839 [Term] id: CHEBI:29811 name: fulminate def: "A pseudohalide anion that has formula CNO." [] synonym: "fulminate" EXACT [IUPAC:] synonym: "[N(C)O](-)" RELATED [ChEBI:] synonym: "ONC(-)" RELATED [IUPAC:] synonym: "CNO(-)" RELATED [ChEBI:] synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNO/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USXDFAGDIOXNML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239442 "Gmelin Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29813 relationship: is_conjugate_base_of CHEBI:29814 [Term] id: CHEBI:29447 name: thiofulminate def: "A pseudohalide anion that has formula CNS." [] synonym: "carbidosulfidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SNC](-)" RELATED [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "S=N#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNS/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNWCKEGWRGOUEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:163971 "Gmelin Registry Number" xref: Beilstein:3661080 "Beilstein Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29427 relationship: is_conjugate_base_of CHEBI:29428 [Term] id: CHEBI:29446 name: carbidoselenidonitrate(1-) def: "A pseudohalide anion that has formula CNSe." [] synonym: "carbidoselenidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeNC](-)" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNSe/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDRNRNMABLNGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29776 relationship: is_conjugate_base_of CHEBI:29777 [Term] id: CHEBI:61319 name: imide anion def: "A polyatomic anion with a single negative charge at a nitrogen atom." [] synonym: "imide anions" RELATED [ChEBI:] is_a: CHEBI:36829 [Term] id: CHEBI:61320 name: bistriflylimide anion def: "An imide anion in which the substituents on the negatively charged nitrogen are triflyl groups." [] synonym: "bis[(trifluoromethyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tf2N(-)" RELATED [ChEBI:] synonym: "C2F6NO4S2" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHHWJSXMTZIPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61319 [Term] id: CHEBI:51518 name: halometallate anion def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." [] synonym: "halometallate anions" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33273 [Term] id: CHEBI:51519 name: perhalometallate anion def: "A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands." [] synonym: "perhalometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51521 name: perchlorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are chlorido ligands." [] synonym: "perchlorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51520 is_a: CHEBI:51519 [Term] id: CHEBI:30636 name: hexachloromolybdate(3-) def: "A perchlorometallate anion that has formula Cl6Mo." [] synonym: "[MoCl6](3-)" RELATED [MolBase:] synonym: "hexachloridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=NVNZPODWIOXHMJ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:551 "MolBase" xref: Gmelin:2976 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51521 [Term] id: CHEBI:30119 name: hexachloroplatinate(2-) def: "A platinum coordination entity that has formula Cl6Pt." [] synonym: "[PtCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloroplatinate(2-)" EXACT [IUPAC:] synonym: "Cl6Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFHNZZOZWQQPA-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChEMBL:403256 "ChEMBL COMPOUND" xref: Gmelin:26710 "Gmelin Registry Number" xref: MolBase:785 "MolBase" is_a: CHEBI:33862 is_a: CHEBI:51521 [Term] id: CHEBI:59604 name: ammonium hexachloroplatinate def: "A salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions." [] synonym: "ammonium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:] synonym: "Diammonium hexachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Platinum ammonium chloride" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium platinum chloride" RELATED [ChemIDplus:] synonym: "Diammonium platinum hexachloride" RELATED [ChemIDplus:] synonym: "Ammonium platinic chloride" RELATED [ChemIDplus:] synonym: "Cl6H8N2Pt" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCGQTHFYHJATL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:2936374 "PubMed citation" xref: ChemIDplus:16919-58-7 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:30119 [Term] id: CHEBI:37800 name: hexachlorotungstate(1-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "hexachloridotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WCl6](-)" RELATED [IUPAC:] synonym: "WCl6(-)" RELATED [IUPAC:] synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(V)" RELATED [IUPAC:] synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BNKXHWMTBDINCU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325639 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51521 [Term] id: CHEBI:37801 name: hexachlorotungstate(2-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "hexachlorotungstate(2-)" EXACT [IUPAC:] synonym: "WCl6(2-)" RELATED [IUPAC:] synonym: "[WCl6](2-)" RELATED [MolBase:] synonym: "hexachlorotungstate(IV)" RELATED [IUPAC:] synonym: "hexachloridotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=TUFDJFCAYMBBNV-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325640 "Gmelin Registry Number" xref: MolBase:1582 "MolBase" is_a: CHEBI:35233 is_a: CHEBI:51521 [Term] id: CHEBI:30054 name: tetrachlorocobaltate(2-) def: "A cobalt coordination entity that has formula Cl4Co." [] synonym: "tetrachloridocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CoCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Co" RELATED FORMULA [ChEBI:] synonym: "Cl[Co--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Co/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XLKRAGJSBZVHDI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:85 "MolBase" xref: Gmelin:2386 "Gmelin Registry Number" is_a: CHEBI:33890 is_a: CHEBI:51521 [Term] id: CHEBI:30055 name: tetrachlorocuprate(2-) def: "A copper coordination entity that has formula Cl4Cu." [] synonym: "tetrachlorocuprate(2-)" EXACT [ChEBI:] synonym: "tetrachloridocuprate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CuCl4](2-)" RELATED [MolBase:] synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Cu/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VWDWBHOJDWCXAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2396 "Gmelin Registry Number" xref: MolBase:240 "MolBase" is_a: CHEBI:37403 is_a: CHEBI:51521 [Term] id: CHEBI:30110 name: tetrachloroaluminate(1-) def: "An aluminium coordination entity that has formula AlCl4." [] synonym: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlCl4](-)" RELATED [MolBase:] synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl4(-)" RELATED [IUPAC:] synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:] synonym: "AlCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Al-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BXILREUWHCQFES-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:852 "MolBase" xref: Gmelin:2297 "Gmelin Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51521 [Term] id: CHEBI:30056 name: tetrachloroaurate(1-) def: "A gold coordination entity that has formula AuCl4." [] synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaurate(III)" RELATED [IUPAC:] synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaurate" RELATED [ChemIDplus:] synonym: "[AuCl4](-)" RELATED [IUPAC:] synonym: "AuCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VDLSFRRYNGEBEJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:164448 "Gmelin Registry Number" xref: Gmelin:68787 "Gmelin Registry Number" xref: ChemIDplus:14337-12-3 "CAS Registry Number" xref: MolBase:98 "MolBase" is_a: CHEBI:33971 is_a: CHEBI:51521 [Term] id: CHEBI:36667 name: tetrachlorocadmiate(2-) def: "A cadmium coordination entity that has formula CdCl4." [] synonym: "CdCl4(2-)" RELATED [IUPAC:] synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CdCl4](2-)" RELATED [MolBase:] synonym: "CdCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.4ClH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLQCOXCFFXPODG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2439 "Gmelin Registry Number" xref: MolBase:134 "MolBase" is_a: CHEBI:36565 is_a: CHEBI:51521 [Term] id: CHEBI:30811 name: tetrachloroferrate(1-) def: "A perchlorometallate anion that has formula Cl4Fe." [] synonym: "tetrachloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeCl4(-)" RELATED [IUPAC:] synonym: "[FeCl4](-)" RELATED [MolBase:] synonym: "tetrachloridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HCQLFHJKDCJBSQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:223 "MolBase" xref: Gmelin:26231 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51521 [Term] id: CHEBI:30387 name: tetrachloronickelate(2-) def: "A perchlorometallate anion that has formula Cl4Ni." [] synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:] synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KONCEVMIEATMIH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:130614 "Gmelin Registry Number" xref: MolBase:76 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51521 [Term] id: CHEBI:30118 name: tetrachloroplatinate(2-) def: "A platinum coordination entity that has formula Cl4Pt." [] synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:] synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PtCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZRVTAEYVVVPM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:49697 "Gmelin Registry Number" xref: MolBase:24 "MolBase" xref: ChEMBL:403255 "ChEMBL COMPOUND" is_a: CHEBI:33862 is_a: CHEBI:51521 [Term] id: CHEBI:60147 name: ammonium tetrachloroplatinate def: "A salt comprising separate ammonium cations and square planar [PtCl4](2-) anions." [] synonym: "ammonium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(ammonium) tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloroplatinate(II)" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:] synonym: "Ammonium tetrachloroplatinate(II)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium platinous chloride" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloroplatinate" RELATED [ChemIDplus:] synonym: "Cl4H8N2Pt" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2H3N.Pt/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJIMNDWDOXTTBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:13820-41-2 "CAS Registry Number" xref: Gmelin:79515 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:30118 [Term] id: CHEBI:30810 name: trichloroferrate(1-) def: "A perchlorometallate anion that has formula Cl3Fe." [] synonym: "trichloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeCl3(-)" RELATED [IUPAC:] synonym: "[FeCl3](-)" RELATED [MolBase:] synonym: "Cl3Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Fe/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUGDGIIAQZHGL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1290 "MolBase" xref: Gmelin:323637 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51521 [Term] id: CHEBI:30388 name: trichloronickelate(1-) def: "A perchlorometallate anion that has formula Cl3Ni." [] synonym: "trichloridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiCl3](-)" RELATED [IUPAC:] synonym: "trichloronickelate(1-)" EXACT [IUPAC:] synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIIFPDUMQWZISY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164168 "Gmelin Registry Number" xref: MolBase:635 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51521 [Term] id: CHEBI:30474 name: trichlorostannate(1-) def: "A tin coordination entity that has formula Cl3Sn." [] synonym: "trichloridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridostannate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "SnCl3(-)" RELATED [IUPAC:] synonym: "[SnCl3](-)" RELATED [ChEBI:] synonym: "Cl3Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Sn/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWFRUHIOMLJCH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:200474 "Gmelin Registry Number" is_a: CHEBI:50535 is_a: CHEBI:51521 [Term] id: CHEBI:60127 name: hexachloropalladate(2-) def: "A perchlorometallate anion having six chlorines and palladium(IV) as the metal component." [] synonym: "hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PdCl6](2-)" RELATED [IUPAC:] synonym: "Cl6Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWOZVFUGLNYKZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:240383 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:53435 [Term] id: CHEBI:60124 name: ammonium hexachloropalladate def: "A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions." [] synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:] synonym: "Ammonium hexachloropalladate(IV)" RELATED [ChemIDplus:] synonym: "ammonium hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium hexachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "Diammonium hexachloropalladate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Pd" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Pd/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLIPEAFAJNGJM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:19168-23-1 "CAS Registry Number" xref: Gmelin:139659 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60127 [Term] id: CHEBI:60130 name: hexachlororhodate(3-) def: "A perchlorometallate anion having six chlorines and rhodium(III) as the metal component." [] synonym: "[RhCl6](3-)" RELATED [IUPAC:] synonym: "Cl6Rh" RELATED FORMULA [ChEBI:] synonym: "Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKJEVBJJJVBX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26807 "Gmelin Registry Number" is_a: CHEBI:33889 is_a: CHEBI:51521 [Term] id: CHEBI:60128 name: ammonium hexachlororhodate(III) def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." [] synonym: "ammonium hexachloridorhodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Triammonium hexachlororhodate" RELATED [ChemIDplus:] synonym: "Ammonium hexachlororhodate(III)" EXACT [ChemIDplus:] synonym: "ammonium hexachloridorhodate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Triammonium hexachlororhodate(3-)" RELATED [ChemIDplus:] synonym: "Cl6H12N3Rh" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.3H3N.Rh/h6*1H;3*1H3;/q;;;;;;;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJNYBYILSUWBHM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:65334 "Gmelin Registry Number" xref: ChemIDplus:15336-18-2 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60130 [Term] id: CHEBI:60133 name: hexachloroiridate(2-) def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." [] synonym: "[IrCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Ir" RELATED FORMULA [ChEBI:] synonym: "Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ir/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=PVMMMVHZRGMXED-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26715 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:52667 [Term] id: CHEBI:60132 name: ammonium hexachloroiridate def: "A salt comprising separate ammonium cations and octahedral [IrCl6](2-) anions." [] synonym: "Diammonium hexachloroiridate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium iridium hexachloride" RELATED [ChemIDplus:] synonym: "Diammonium hexachloroiridate(2-)" RELATED [ChemIDplus:] synonym: "Ammonium chloroiridate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium hexachloroiridate(IV)" RELATED [ChemIDplus:] synonym: "Cl6H8IrN2" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ir.2H3N/h6*1H;;2*1H3/q;;;;;;+4;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LWNOUTCTZQNGEN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:16940-92-4 "CAS Registry Number" xref: Gmelin:139040 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60133 [Term] id: CHEBI:60138 name: hexachlororuthenate(2-) def: "A perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component." [] synonym: "hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Ru" RELATED FORMULA [ChEBI:] synonym: "Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=TUFMHIFKSNYIMZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:260732 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:35733 [Term] id: CHEBI:60134 name: ammonium hexachlororuthenate def: "A salt comprising separate ammonium cations and octahedral [RuCl6](2-) anions." [] synonym: "ammonium hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium hexachlororuthenate" RELATED [ChemIDplus:] synonym: "Ammonium hexachlororuthenate (IV)" RELATED [ChemIDplus:] synonym: "Ammonium chlororuthenate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Ru" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Ru/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTSBQSPUBOKKI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:18746-63-9 "CAS Registry Number" xref: Gmelin:45453 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60138 [Term] id: CHEBI:60146 name: hexachlororhodate(2-) def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." [] synonym: "[RhCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Rh" RELATED FORMULA [ChEBI:] synonym: "Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BONXZMMIMHVBBF-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:326029 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:33889 [Term] id: CHEBI:60142 name: ammonium hexachlororhodate(IV) def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." [] synonym: "ammonium hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Rh" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Rh/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IAYHOMBEQLURRV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:197441 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60146 [Term] id: CHEBI:60150 name: tetrachloropalladate(2-) def: "A perchlorometallate anion having four chlorines and palladium(II) as the metal component." [] synonym: "Tetrachloropalladate(II)" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium dianion" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium(2-)" RELATED [ChemIDplus:] synonym: "[PdCl4](2-)" RELATED [IUPAC:] synonym: "Tetrachloropalladate ion" RELATED [ChemIDplus:] synonym: "Tetrachloropalladate" RELATED [ChemIDplus:] synonym: "Cl4Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RPYSFYBAYJBKCR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2479 "Gmelin Registry Number" xref: ChemIDplus:14349-67-8 "CAS Registry Number" is_a: CHEBI:51521 is_a: CHEBI:53435 [Term] id: CHEBI:60149 name: ammonium tetrachloropalladate def: "A salt comprising separate ammonium cations and square planar [PdCl4](2-) anions." [] synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloro palladite" RELATED [ChemIDplus:] synonym: "ammonium (SP-4-1)-tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloropalladite" RELATED [ChemIDplus:] synonym: "Bisammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridopalladate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium tetrachloropalladate(II)" RELATED [ChemIDplus:] synonym: "Ammonium palladium chloride" RELATED [ChemIDplus:] synonym: "Cl4H8N2Pd" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2H3N.Pd/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRKVTUVFHGUMMN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:45561 "Gmelin Registry Number" xref: ChemIDplus:13820-40-1 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60150 [Term] id: CHEBI:51524 name: perbromometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are bromido ligands." [] synonym: "perbromometallate anions" RELATED [ChEBI:] is_a: CHEBI:51523 is_a: CHEBI:51519 [Term] id: CHEBI:37385 name: hexabromobismuthate(3-) def: "A bismuth coordination entity that has formula BiBr6." [] synonym: "hexabromobismuthate(III)" RELATED [IUPAC:] synonym: "[BiBr6](3-)" RELATED [MolBase:] synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:] synonym: "hexabromobismate(3-)" RELATED [ChEBI:] synonym: "BiBr6" RELATED FORMULA [ChEBI:] synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=XEXRZQOBIHTKLH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:305901 "Gmelin Registry Number" xref: MolBase:1890 "MolBase" is_a: CHEBI:37384 is_a: CHEBI:51524 [Term] id: CHEBI:30329 name: tetrabromoaurate(1-) def: "A perbromometallate anion that has formula AuBr4." [] synonym: "tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "[AuBr4](-)" RELATED [MolBase:] synonym: "AuBr4" RELATED FORMULA [ChEBI:] synonym: "Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ISCGOTZIVSCDBJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:52 "MolBase" xref: Gmelin:324968 "Gmelin Registry Number" xref: Gmelin:82288 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51524 [Term] id: CHEBI:33037 name: tetrabromochromate(2-) def: "A chromium halide that has formula Br4Cr." [] synonym: "tetrabromochromate(II)" RELATED [IUPAC:] synonym: "[CrBr4](2-)" RELATED [MolBase:] synonym: "tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br4Cr" RELATED FORMULA [ChEBI:] synonym: "Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Cr/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIGIWSJOXLYMQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:824 "MolBase" xref: Gmelin:1005974 "Gmelin Registry Number" is_a: CHEBI:35407 is_a: CHEBI:51524 [Term] id: CHEBI:30386 name: tetrabromonickelate(2-) def: "A perbromometallate anion that has formula Br4Ni." [] synonym: "[NiBr4](2-)" RELATED [MolBase:] synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:] synonym: "tetrabromidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br4Ni" RELATED FORMULA [ChEBI:] synonym: "Br[Ni--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LCONEIPZWRWORK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:204 "MolBase" xref: Gmelin:130693 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51524 [Term] id: CHEBI:30533 name: tribromoargentate(2-) def: "A perbromometallate anion that has formula AgBr3." [] synonym: "tribromidoargentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgBr3](2-)" RELATED [MolBase:] synonym: "AgBr3(2-)" RELATED [IUPAC:] synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Ag--](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.3BrH/h;3*1H/q+1;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SERILNMZFUWYLC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:918 "MolBase" xref: Gmelin:164286 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51524 [Term] id: CHEBI:51525 name: periodometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are iodido ligands." [] synonym: "periodometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 is_a: CHEBI:51526 [Term] id: CHEBI:36576 name: tetraiodomercurate(2-) def: "A periodometallate anion that has formula HgI4." [] synonym: "tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodomercurate(2-)" EXACT [IUPAC:] synonym: "[HgI4](2-)" RELATED [MolBase:] synonym: "tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "HgI4" RELATED FORMULA [ChEBI:] synonym: "I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.4HI/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RSBGXBMIRUIJTD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:130791 "Gmelin Registry Number" xref: MolBase:153 "MolBase" is_a: CHEBI:36561 is_a: CHEBI:51525 [Term] id: CHEBI:36569 name: triiodomercurate(1-) def: "A periodometallate anion that has formula HgI3." [] synonym: "triiodomercurate(1-)" EXACT [IUPAC:] synonym: "triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodomercurate(II)" RELATED [IUPAC:] synonym: "[HgI3](-)" RELATED [MolBase:] synonym: "mercuric triiodide" RELATED [ChemIDplus:] synonym: "HgI3" RELATED FORMULA [ChEBI:] synonym: "I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.3HI/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LAONQGCOACPRKC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164374 "Gmelin Registry Number" xref: MolBase:1633 "MolBase" xref: MolBase:10 "MolBase" xref: ChemIDplus:19964-11-5 "CAS Registry Number" is_a: CHEBI:36561 is_a: CHEBI:51525 [Term] id: CHEBI:51528 name: perfluorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands." [] synonym: "perfluorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51527 is_a: CHEBI:51519 [Term] id: CHEBI:30327 name: hexafluoroaurate(1-) def: "A gold coordination entity that has formula AuF6." [] synonym: "hexafluoridoaurate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuF6](-)" RELATED [MolBase:] synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF6" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CJEWOKODOIPBAL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:347 "MolBase" xref: Gmelin:26780 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51528 [Term] id: CHEBI:30707 name: hexafluoromolybdate(1-) def: "A perfluorometallate anion that has formula F6Mo." [] synonym: "hexafluoridomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF6](-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHVMTDDDFMGERE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1512 "MolBase" xref: Gmelin:68804 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30710 name: hexafluoromolybdate(3-) def: "A perfluorometallate anion that has formula F6Mo." [] synonym: "[MoF6](3-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RCVLVGATVQBPCC-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1514 "MolBase" xref: Gmelin:325033 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:39288 name: hexafluoroaluminate(3-) def: "An aluminium coordination entity that has formula AlF6." [] synonym: "AlF6(3-)" RELATED [ChEBI:] synonym: "[AlF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "AlF6" RELATED FORMULA [ChEBI:] synonym: "F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=SEGUCIUJQMRTGG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChEMBL:403351 "ChEMBL COMPOUND" xref: MolBase:790 "MolBase" xref: ChemIDplus:21340-03-4 "CAS Registry Number" xref: Gmelin:68810 "Gmelin Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51528 [Term] id: CHEBI:30532 name: hexafluoroargentate(3-) def: "A silver coordination entity that has formula AgF6." [] synonym: "[AgF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoargentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF6" RELATED FORMULA [ChEBI:] synonym: "F[Ag-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BGHLIMFSLXEXOG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:395 "MolBase" xref: Gmelin:324949 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51528 [Term] id: CHEBI:33048 name: hexafluorochromate(1-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](-)" RELATED [MolBase:] synonym: "hexafluoridochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=NPLKMUKNZSVPSR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325265 "Gmelin Registry Number" xref: MolBase:1190 "MolBase" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33047 name: hexafluorochromate(2-) def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6](2-)" RELATED [MolBase:] synonym: "hexafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+4;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFASHKKYGLOIL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:410 "MolBase" xref: Gmelin:82373 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33045 name: hexafluorochromate(3-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](3-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IEWUZCIENPUKDU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:92 "MolBase" xref: Gmelin:2777 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33046 name: hexafluorochromate(4-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](4-)" RELATED [MolBase:] synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+2;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=UPIZYSSVCDORCS-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1007 "MolBase" xref: Gmelin:82372 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:30945 name: hexafluoroferrate(4-) def: "A perfluorometallate anion that has formula F6Fe." [] synonym: "hexafluoridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF6](4-)" RELATED [MolBase:] synonym: "hexafluoroferrate(4-)" EXACT [IUPAC:] synonym: "F6Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+2/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=DDVGVXFXDUQIAH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1441 "MolBase" xref: Gmelin:454401 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30946 name: hexafluoroferrate(3-) def: "A perfluorometallate anion that has formula F6Fe." [] synonym: "hexafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroferrate(3-)" EXACT [IUPAC:] synonym: "F6Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CBPSZAVQPJBCPU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChEMBL:403239 "ChEMBL COMPOUND" xref: Gmelin:2786 "Gmelin Registry Number" xref: MolBase:275 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30390 name: hexafluoronickelate(2-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "hexafluoronickelate(2-)" EXACT [IUPAC:] synonym: "[NiF6](2-)" RELATED [IUPAC:] synonym: "hexafluoridonickelate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNJYZAVDAUVLM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:43 "MolBase" xref: Gmelin:260526 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:30391 name: hexafluoronickelate(3-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "hexafluoridonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiF6](3-)" RELATED [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=MNAUOKKVRVYLBI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:45 "MolBase" xref: Gmelin:130802 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:30705 name: octafluoromolybdate(2-) def: "A perfluorometallate anion that has formula F8Mo." [] synonym: "octafluoridomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoromolybdate(2-)" EXACT [ChEBI:] synonym: "[MoF8](2-)" RELATED [MolBase:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=USLCTWUOLKNQJC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:659 "MolBase" xref: Gmelin:327003 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30706 name: octafluoromolybdate(4-) def: "A perfluorometallate anion that has formula F8Mo." [] synonym: "octafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF8](4-)" RELATED [MolBase:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-4](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=PUYBZNKWQOPXBT-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:311 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30520 name: octafluorotungstate(2-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "octafluoridotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WF8](2-)" RELATED [ChEBI:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=FBEZHLXMZUBEOH-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: Gmelin:533557 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51528 [Term] id: CHEBI:30519 name: octafluorotungstate(3-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "octafluoridotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WF8](3-)" RELATED [MolBase:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+5/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=LLGVUVOLLAQSAC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:624 "MolBase" xref: Gmelin:1570989 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51528 [Term] id: CHEBI:33042 name: pentafluorochromate(1-) def: "A chromium fluoride that has formula CrF5." [] synonym: "pentafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5](-)" RELATED [MolBase:] synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH/h;5*1H/q+4;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=AXHPSPXOYYVYPY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:474 "MolBase" xref: Gmelin:1064199 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33043 name: pentafluorochromate(2-) def: "A chromium fluoride that has formula CrF5." [] synonym: "pentafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5](2-)" RELATED [MolBase:] synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH/h;5*1H/q+3;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXXOLVEEGQFEO-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:324232 "Gmelin Registry Number" xref: MolBase:1168 "MolBase" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:30947 name: pentafluoroferrate(2-) def: "A perfluorometallate anion that has formula F5Fe." [] synonym: "[FeF5](2-)" RELATED [MolBase:] synonym: "pentafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoroferrate(2-)" EXACT [IUPAC:] synonym: "pentafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F5Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5FH.Fe/h5*1H;/q;;;;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=AKNBSOLFAGXLKG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:1311 "MolBase" xref: Gmelin:1739376 "Gmelin Registry Number" xref: Gmelin:324223 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30111 name: tetrafluoroaluminate(1-) def: "An aluminium coordination entity that has formula AlF4." [] synonym: "AlF4(-)" RELATED [IUPAC:] synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRAFLUOROALUMINATE ION" RELATED [PDBeChem:] synonym: "[AlF4](-)" RELATED [IUPAC:] synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:] synonym: "tetrafluoroaluminate anion" RELATED [NIST Chemistry WebBook:] synonym: "AlF4" RELATED FORMULA [ChEBI:] synonym: "F[Al-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UYOMQIYKOOHAMK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: PDBeChem:ALF "PDBeChem" xref: Gmelin:1940 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21340-02-3 "CAS Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51528 [Term] id: CHEBI:51987 name: GDP-tetrafluoroaluminate def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14AlF4N5O11P2." [] synonym: "tetrafluorido[guanosine 5'-(dihydrogen diphosphate)]aluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP.AlF4" RELATED [ChEBI:] synonym: "GDP:AlF4" RELATED [ChEBI:] synonym: "C10H14AlF4N5O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2.Al.4FH/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSATOSZPFOBQA-LTPGDGGNSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:37038 relationship: has_functional_parent CHEBI:30111 [Term] id: CHEBI:30339 name: tetrafluoroargentate(1-) def: "A silver coordination entity that has formula AgF4." [] synonym: "AgF4(-)" RELATED [IUPAC:] synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF4" RELATED FORMULA [ChEBI:] synonym: "F[Ag-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HTCPNTGKBVVPBD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:396 "MolBase" xref: Gmelin:324004 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51528 [Term] id: CHEBI:30326 name: tetrafluoroaurate(1-) def: "A gold coordination entity that has formula AuF4." [] synonym: "tetrafluoridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuF4](-)" RELATED [MolBase:] synonym: "AuF4" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIKPRQIGIPFMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:608 "MolBase" xref: Gmelin:164436 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51528 [Term] id: CHEBI:30497 name: tetrafluoroberyllate(2-) def: "A beryllium coordination entity that has formula BeF4." [] synonym: "tetrafluoroberyllate(2-)" EXACT [IUPAC:] synonym: "tetrafluoridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BERYLLIUM TETRAFLUORIDE ION" RELATED [PDBeChem:] synonym: "BeF4(2-)" RELATED [IUPAC:] synonym: "[BeF4](2-)" RELATED [ChEBI:] synonym: "BeF4" RELATED FORMULA [ChEBI:] synonym: "F[Be--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMYFIKVCFICLB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2035 "Gmelin Registry Number" xref: PDBeChem:BF4 "PDBeChem" is_a: CHEBI:33782 is_a: CHEBI:51528 [Term] id: CHEBI:30948 name: tetrafluoroferrate(1-) def: "A perfluorometallate anion that has formula F4Fe." [] synonym: "tetrafluoridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(1-)" EXACT [IUPAC:] synonym: "[FeF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OGEWMDIZALTOSM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:68713 "Gmelin Registry Number" xref: MolBase:1141 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30949 name: tetrafluoroferrate(2-) def: "A perfluorometallate anion that has formula F4Fe." [] synonym: "tetrafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(2-)" EXACT [IUPAC:] synonym: "tetrafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF4](2-)" RELATED [MolBase:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RVJALCULRQKDPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1137 "MolBase" xref: Gmelin:323879 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:33174 name: tetrafluoromagnesate(2-) def: "A magnesium halide that has formula F4Mg." [] synonym: "MgF4(2-)" RELATED [ChEBI:] synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [PDBeChem:] synonym: "[MgF4](2-)" RELATED [ChEBI:] synonym: "tetrafluoridomagnesate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mg/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XVYWAXYEHHUKQW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: PDBeChem:MF4 "PDBeChem" xref: Gmelin:323671 "Gmelin Registry Number" is_a: CHEBI:51234 is_a: CHEBI:51528 [Term] id: CHEBI:30498 name: trifluoroberyllate(1-) def: "A beryllium coordination entity that has formula BeF3." [] synonym: "BERYLLIUM TRIFLUORIDE ION" RELATED [PDBeChem:] synonym: "trifluoroberyllate(1-)" EXACT [IUPAC:] synonym: "BeF3(-)" RELATED [IUPAC:] synonym: "[BeF3](-)" RELATED [ChEBI:] synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeF3" RELATED FORMULA [ChEBI:] synonym: "F[Be-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGIAHMCCNXDTIE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1520 "Gmelin Registry Number" xref: PDBeChem:BEF "PDBeChem" xref: ChemIDplus:19181-26-1 "CAS Registry Number" is_a: CHEBI:33782 is_a: CHEBI:51528 [Term] id: CHEBI:49739 name: trifluoromagnesate(1-) alt_id: CHEBI:33175 alt_id: CHEBI:49738 def: "A magnesium halide that has formula F3Mg." [] synonym: "MgF3(-)" RELATED [ChEBI:] synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MgF3](-)" RELATED [ChEBI:] synonym: "TRIFLUOROMAGNESATE" RELATED [PDBeChem:] synonym: "F3Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJOMWUHGUQLOAC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:323325 "Gmelin Registry Number" xref: PDBeChem:MGF "PDBeChem" is_a: CHEBI:51234 is_a: CHEBI:51528 [Term] id: CHEBI:30389 name: trifluoronickelate(1-) def: "A nickel coordination entity that has formula F3Cl." [] synonym: "trifluoronickelate(1-)" EXACT [IUPAC:] synonym: "trifluoridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiF3](-)" RELATED [IUPAC:] synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "F3Cl" RELATED FORMULA [ChEBI:] synonym: "F[Ni-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3FH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQRFIGJRPMXVGC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:323201 "Gmelin Registry Number" xref: MolBase:636 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:51520 name: chlorometallate anion def: "An anionic coordination entity where chlorido ligands are coordinated to a metal centre." [] synonym: "chlorometallate anions" RELATED [ChEBI:] synonym: "chloridometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:35658 name: pentachloro(nitrido)osmate(2-) def: "An osmium coordination entity that has formula Cl5NOs." [] synonym: "pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[OsCl5N](2-)" RELATED [IUPAC:] synonym: "Cl5NOs" RELATED FORMULA [ChEBI:] synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQILRYQOPYPAA-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:325766 "Gmelin Registry Number" is_a: CHEBI:35731 is_a: CHEBI:51520 [Term] id: CHEBI:30700 name: aquapentachloromolybdate(2-) def: "A chlorometallate anion that has formula Cl5H2MoO." [] synonym: "aquapentachloridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl5(OH2)](2-)" RELATED [MolBase:] synonym: "aquapentachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5H2MoO" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=PDAWNPWQBLEMNY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:184961 "Gmelin Registry Number" xref: MolBase:549 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:51520 [Term] id: CHEBI:51540 name: chlorooxometallate anion def: "An anionic coordination entity where chlorido and oxido ligands are coordinated to a metal centre." [] synonym: "chlorooxometallate anions" RELATED [ChEBI:] synonym: "chloridooxidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51520 [Term] id: CHEBI:30699 name: tetrachloro(dioxo)molybdate(2-) def: "A chlorooxometallate anion that has formula Cl4MoO2." [] synonym: "tetrachloridodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachlorodioxomolybdate(2-)" RELATED [IUPAC:] synonym: "tetrachloridodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl4O2](2-)" RELATED [MolBase:] synonym: "Cl4MoO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo--](Cl)(Cl)(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NUCHHDBSLTYJCG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1525 "MolBase" xref: Gmelin:101356 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51540 [Term] id: CHEBI:51523 name: bromometallate anion def: "An anionic coordination entity where bromido ligands are coordinated to a metal centre." [] synonym: "bromometallate anions" RELATED [ChEBI:] synonym: "bromidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51551 name: bromooxometallate anion def: "An anionic coordination entity where bromido and oxido ligands are coordinated to a metal centre." [] synonym: "bromooxometallate anions" RELATED [ChEBI:] synonym: "bromidooxidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51523 [Term] id: CHEBI:51552 name: pentabromo(oxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br5MoO." [] synonym: "pentabromidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentabromooxomolybdate(2-)" RELATED [IUPAC:] synonym: "[MoBr5O](2-)" RELATED [IUPAC:] synonym: "pentabromidooxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br5MoO" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(Br)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=RFNCIPRYDFDWGY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:305846 "Gmelin Registry Number" is_a: CHEBI:51551 is_a: CHEBI:35202 [Term] id: CHEBI:51553 name: tetrabromo(dioxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br4MoO2." [] synonym: "tetrabromidodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromodioxomolybdate(2-)" RELATED [IUPAC:] synonym: "tetrabromidodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoBr4O2](2-)" RELATED [IUPAC:] synonym: "Br4MoO2" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ISPUZIPTLWOWFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:326077 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51551 [Term] id: CHEBI:51526 name: iodometallate anion def: "An anionic coordination entity where iodido ligands are coordinated to a metal centre." [] synonym: "iodometallate anions" RELATED [ChEBI:] synonym: "iodidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51543 name: iodooxometallate anion def: "An anionic coordination entity where iodido and oxido ligands are coordinated to a metal centre." [] synonym: "iodidooxidometallate anion" RELATED [ChEBI:] synonym: "iodooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51526 [Term] id: CHEBI:51547 name: iodo(trioxo)chromate(1-) def: "An iodooxometallate anion that has formula CrIO3." [] synonym: "[CrIO3](-)" RELATED [IUPAC:] synonym: "iodidotrioxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidotrioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrIO3" RELATED FORMULA [ChEBI:] synonym: "I[Cr-](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.HI.3O/h;1H;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMEPDMXJKNDRBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324179 "Gmelin Registry Number" is_a: CHEBI:51543 is_a: CHEBI:35403 [Term] id: CHEBI:51550 name: tetraiodo(oxo)molybdate(1-) def: "An iodooxometallate anion that has formula I4MoO." [] synonym: "tetraiodooxomolybdate(1-)" RELATED [IUPAC:] synonym: "[MoI4O](-)" RELATED [IUPAC:] synonym: "tetraiodidooxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "I4MoO" RELATED FORMULA [ChEBI:] synonym: "I[Mo-](I)(I)(I)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSFFOYSULGOYSP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2313103 "Gmelin Registry Number" is_a: CHEBI:51543 is_a: CHEBI:35202 [Term] id: CHEBI:51542 name: dicarbonyl(triiodo)ruthenate(1-) def: "An iodometallate anion that has formula C2I3O2Ru." [] synonym: "[Ru(CO)2I3](-)" RELATED [IUPAC:] synonym: "[RuI3(CO)2](-)" RELATED [MolBase:] synonym: "dicarbonyltriiodidoruthenate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbonyltriiodidoruthenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2I3O2Ru" RELATED FORMULA [ChEBI:] synonym: "I[Ru-](I)(I)(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YTJZPZISOGQNQS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1885 "MolBase" is_a: CHEBI:51526 is_a: CHEBI:35733 [Term] id: CHEBI:51527 name: fluorometallate anion def: "An anionic coordination entity where fluorido ligands are coordinated to a metal centre." [] synonym: "fluorometallate anions" RELATED [ChEBI:] synonym: "fluoridometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51541 name: fluorooxometallate anion def: "An anionic coordination entity where fluorido and oxido ligands are coordinated to a metal centre." [] synonym: "fluoridooxidometallate anion" RELATED [ChEBI:] synonym: "fluorooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51527 [Term] id: CHEBI:33040 name: pentafluoro(oxo)chromate(2-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "pentafluoridooxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5O](2-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(2-)" RELATED [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFNYHRGSFPVLN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:415 "MolBase" xref: Gmelin:1342791 "Gmelin Registry Number" is_a: CHEBI:35403 is_a: CHEBI:51541 [Term] id: CHEBI:30717 name: tetrafluoro(oxo)peroxomolybdate(2-) def: "A fluorooxometallate anion that has formula F4MoO3." [] synonym: "tetrafluoridooxidoperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorooxoperoxomolybdate(2-)" RELATED [IUPAC:] synonym: "tetrafluoridooxidoperoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF4O(O2)](2-)" RELATED [MolBase:] synonym: "F4MoO3" RELATED FORMULA [ChEBI:] synonym: "F[Mo--]1(F)(F)(F)(=O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IEVULHULRRYNLZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1047 "MolBase" xref: Gmelin:325651 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51541 [Term] id: CHEBI:33039 name: pentafluoro(oxo)chromate(1-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "[CrF5O](-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(1-)" RELATED [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCNUWSRZWUOON-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:325245 "Gmelin Registry Number" xref: MolBase:1006 "MolBase" is_a: CHEBI:35403 is_a: CHEBI:51541 [Term] id: CHEBI:51539 name: halooxometallate anion def: "An anionic coordination entity where halido and oxido ligands are coordinated to a metal centre." [] synonym: "halooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:52391 name: nitrometallate anion is_a: CHEBI:33240 is_a: CHEBI:33273 [Term] id: CHEBI:52387 name: hexanitroplatinate(2-) synonym: "O=N(=O)[Pt--](N(=O)=O)(N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6NO2.Pt/c6*2-1-3;/q;;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CVAWSEMLGMRYCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52391 [Term] id: CHEBI:24834 name: inorganic anion synonym: "inorganic anions" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36914 [Term] id: CHEBI:30160 name: oxidoborate(1-) def: "An inorganic anion that has formula BO." [] synonym: "BO(-)" RELATED [IUPAC:] synonym: "Boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "[BO](-)" RELATED [ChEBI:] synonym: "oxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "[B][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDUNNVFNOBEOOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:396 "Gmelin Registry Number" is_a: CHEBI:24834 [Term] id: CHEBI:53623 name: aurothiosulfate(3-) def: "A linear coordination complex of gold(I) bound to two thiosulfate ligands." [] synonym: "bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" RELATED [ChEBI:] synonym: "gold thiosulfate" RELATED [ChEBI:] synonym: "AuO6S4" RELATED FORMULA [ChEBI:] synonym: "O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q+1;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHEJXWMUGBRK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:33971 is_a: CHEBI:24834 [Term] id: CHEBI:29772 name: hydroxyazanide def: "An inorganic anion that is the conjugate base of hydroxylamine, arising from deprotonation of the amino function." [] synonym: "hydridohydroxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HONH](-)" RELATED [IUPAC:] synonym: "hydroxyazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[NH-]O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO/c1-2/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQRPERTLOUCMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1241774 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:29337 relationship: is_conjugate_base_of CHEBI:15429 is_a: CHEBI:24834 [Term] id: CHEBI:29337 name: azanide def: "An inorganic anion that has formula H2N." [] synonym: "amide" EXACT IUPAC_NAME [IUPAC:] synonym: "NH2(-)" RELATED [IUPAC:] synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYGWNUKOUCZBND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:16134 is_a: CHEBI:24834 [Term] id: CHEBI:30226 name: azanidylidene group synonym: "azanidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=N(-)" RELATED [IUPAC:] synonym: "amidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)N=" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29337 is_a: CHEBI:64776 [Term] id: CHEBI:48373 name: amidyl group alt_id: CHEBI:48221 alt_id: CHEBI:29346 def: "The substituent group formed by loss of a proton from azanide." [] synonym: "amidyl" RELATED [IUPAC:] synonym: "(-)NH-" RELATED [IUPAC:] synonym: "-NH(-)" RELATED [IUPAC:] synonym: "azanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29337 is_a: CHEBI:64776 [Term] id: CHEBI:51706 name: dodecaboride(2-) def: "An inorganic anion that is a polyboron cluster made up from twelve boron atoms with a net charge of -2." [] synonym: "[B12](2-)" RELATED [ChEBI:] synonym: "B12" RELATED FORMULA [ChEBI:] synonym: "[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]557[B]23([B-]8915)[B-]%10467" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLCRMYZWTMTCKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33609 is_a: CHEBI:33735 is_a: CHEBI:24834 [Term] id: CHEBI:36830 name: monoanion synonym: "monoanions" RELATED [ChEBI:] is_a: CHEBI:22563 [Term] id: CHEBI:36873 name: radical anion synonym: "radical anions" RELATED [ChEBI:] synonym: "anion radical" RELATED [IUPAC:] synonym: "radical anion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36875 is_a: CHEBI:22563 [Term] id: CHEBI:36876 name: inorganic radical anion synonym: "inorganic radical anions" RELATED [ChEBI:] synonym: "inorganic anion radical" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36878 [Term] id: CHEBI:18421 name: superoxide alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 def: "A diatomic oxygen that has formula O2." [] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "superoxide radical anion" RELATED [ChEBI:] synonym: "hyperoxide" RELATED [IUPAC:] synonym: "Hyperoxid" RELATED [ChEBI:] synonym: "superoxide anion radical" RELATED [ChemIDplus:] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2(-)" RELATED [IUPAC:] synonym: "superoxide" EXACT [IUPAC:] synonym: "O2(.-)" RELATED [IUPAC:] synonym: "superoxyde" RELATED [ChEBI:] synonym: "dioxide(1-)" RELATED [IUPAC:] synonym: "superoxide radical" RELATED [ChEBI:] synonym: "Superoxide anion" RELATED [KEGG COMPOUND:] synonym: "(O2)(.-)" RELATED [IUPAC:] synonym: "O2.-" RELATED [KEGG COMPOUND:] synonym: "O2-" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2/c1-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:11062-77-4 "CAS Registry Number" xref: Gmelin:487 "Gmelin Registry Number" xref: ChemIDplus:11062-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C00704 "KEGG COMPOUND" is_a: CHEBI:33263 is_a: CHEBI:36876 is_a: CHEBI:26523 [Term] id: CHEBI:29798 name: bis(oxidonitrate)(N--N)(.1-) def: "A nitrogen oxide that has formula N2O2." [] synonym: "bis(oxidonitrate)(N--N)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO)2(.-)" RELATED [IUPAC:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN2O2/c3-1-2-4/h(H,1,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFYHTGJRIKYNIP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:30238 name: difluoride(.1-) def: "A diatomic fluorine that has formula F2." [] synonym: "difluoride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2(-)" RELATED [IUPAC:] synonym: "difluoride(1-)" RELATED [IUPAC:] synonym: "[F2](.-)" RELATED [ChEBI:] synonym: "fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVOOTFCSKAFKLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:545 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36890 [Term] id: CHEBI:29413 name: dichloride(.1-) def: "A diatomic chlorine that has formula Cl2." [] synonym: "Cl2(.-)" RELATED [IUPAC:] synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl2](.-)" RELATED [ChEBI:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCDOKHAYHELEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25001 "Gmelin Registry Number" is_a: CHEBI:33435 is_a: CHEBI:36876 [Term] id: CHEBI:30075 name: dibromide(.1-) def: "A diatomic bromine that has formula Br2." [] synonym: "Br2(.-)" RELATED [IUPAC:] synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br2](.-)" RELATED [ChEBI:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTDXHAFASXANOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1184 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36889 [Term] id: CHEBI:29450 name: hexanitride(.1-) def: "A hexaatomic nitrogen that has formula N6." [] synonym: "hexanitride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(N6)(.-)" RELATED [IUPAC:] synonym: "N6" RELATED FORMULA [ChEBI:] synonym: "[N]=N\\N=N\\N=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N6/c1-3-5-6-4-2/q-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=XZUYXDVVUGOENK-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36868 is_a: CHEBI:36876 [Term] id: CHEBI:30448 name: dihydridotellurate(.1-) def: "A tellurium hydride that has formula H2Te." [] synonym: "H2Te(.-)" RELATED [IUPAC:] synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeH2](.-)" RELATED [ChEBI:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUSQHHCBJGNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 is_a: CHEBI:36876 [Term] id: CHEBI:29395 name: disulfide(.1-) def: "A diatomic sulfur that has formula S2." [] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[S2](.-)" RELATED [ChEBI:] synonym: "S2(.-)" RELATED [IUPAC:] synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "[S][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS2/c1-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYPQFOINVKFSJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33412 [Term] id: CHEBI:29316 name: sulfide(.1-) def: "A monoatomic sulfur that has formula S." [] synonym: "Sulfur anion" RELATED [NIST Chemistry WebBook:] synonym: "S(.-)" RELATED [IUPAC:] synonym: "sulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNUDCKQSCEIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14337-03-2 "CAS Registry Number" is_a: CHEBI:33411 is_a: CHEBI:36876 [Term] id: CHEBI:33480 name: diphosphide(.1-) def: "A diatomic phosphorus that has formula P2." [] synonym: ".P=P(-)" RELATED [ChEBI:] synonym: "[P2](.-)" RELATED [ChEBI:] synonym: "P2(-)" RELATED [IUPAC:] synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "[P]=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDHYILTXGGVEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:674009 "Gmelin Registry Number" is_a: CHEBI:33475 is_a: CHEBI:36876 [Term] id: CHEBI:29423 name: dioxidonitrate(.2-) def: "A nitrogen oxide that has formula NO2." [] synonym: "dioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO2)(.2-)" RELATED [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO2/c2-1-3/h2-3H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYMZVIYGRISCFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29193 name: oxide(.1-) def: "A monoatomic oxygen that has formula O." [] synonym: "oxygen anion" RELATED [NIST Chemistry WebBook:] synonym: "oxide(1-)" RELATED [ChEBI:] synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUNFGZRUFCAYCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:14915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14337-01-0 "CAS Registry Number" is_a: CHEBI:33264 is_a: CHEBI:36876 [Term] id: CHEBI:29796 name: oxidodinitrate(.1-) def: "An inorganic radical anion that has formula N2O." [] synonym: "oxidodinitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O(.-)" RELATED [IUPAC:] synonym: "[N2O](.-)" RELATED [ChEBI:] synonym: "N2O" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLBWPJGNGYHCQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29900 name: oxidoiodate(.2-) def: "An iodine oxide that has formula IO." [] synonym: "[IO](.2-)" RELATED [ChEBI:] synonym: "IO(.2-)" RELATED [IUPAC:] synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-][I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJYHAIZYAVDCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37751 [Term] id: CHEBI:29272 name: oxidonitrate(2.1-) (triplet) def: "A nitrogen oxide that has formula NO." [] synonym: "oxidonitrate(2.1-) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO((2.)-)" RELATED [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "[N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:455 "Gmelin Registry Number" is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29824 name: oxidosulfate(.1-) def: "A sulfur oxide that has formula OS." [] synonym: "oxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO(.-)" RELATED [IUPAC:] synonym: "[SO](.-)" RELATED [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "[O][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HOS/c1-2/h2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIBMZIMKMUBPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:430198 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29382 name: ozonide def: "A triatomic oxygen that has formula O3." [] synonym: "trioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3](.-)" RELATED [ChEBI:] synonym: "Ozone anion" RELATED [NIST Chemistry WebBook:] synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ozonide" EXACT [IUPAC:] synonym: "O3(.-)" RELATED [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] synonym: "[O]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12596-80-4 "CAS Registry Number" xref: NIST Chemistry WebBook:12596-80-4 "CAS Registry Number" xref: Gmelin:25183 "Gmelin Registry Number" is_a: CHEBI:33265 is_a: CHEBI:36876 [Term] id: CHEBI:29215 name: selenide(.1-) def: "An elemental selenium that has formula Se." [] synonym: "selenide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Se(.-)" RELATED [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHKCRJAAHZROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36904 [Term] id: CHEBI:30454 name: telluride(.1-) def: "An elemental tellurium that has formula Te." [] synonym: "Te(.-)" RELATED [IUPAC:] synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Te/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPAKJCZNXLKDNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36660 is_a: CHEBI:36876 [Term] id: CHEBI:30138 name: trihydridoaluminate(.1-) def: "An aluminium hydride that has formula AlH3." [] synonym: "alumanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoaluminate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3(.-)" RELATED [IUPAC:] synonym: "[AlH3](.-)" RELATED [ChEBI:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VCQUXTJZTDLELV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404313 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:36876 [Term] id: CHEBI:30289 name: trihydridoantimonate(.1-) def: "An antimony hydride that has formula H3Sb." [] synonym: "stibanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbH3(.-)" RELATED [IUPAC:] synonym: "[SbH3](.-)" RELATED [ChEBI:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRZZESYTRYGAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36918 [Term] id: CHEBI:29843 name: trihydridoarsenate(.1-) def: "An arsenic hydride that has formula AsH3." [] synonym: "arsanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoarsenate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3(.-)" RELATED [IUPAC:] synonym: "[AsH3](.-)" RELATED [ChEBI:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNREJYKCJVMNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 is_a: CHEBI:36876 [Term] id: CHEBI:30424 name: trihydridobismuthate(.1-) def: "A bismuth hydride that has formula BiH3." [] synonym: "bismuthanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3(.-)" RELATED [IUPAC:] synonym: "[BiH3](.-)" RELATED [ChEBI:] synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDYZZUCYZMTPKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37197 [Term] id: CHEBI:30153 name: trihydridoborate(.1-) def: "A boron hydride that has formula BH3." [] synonym: "trihydridoborate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3(.-)" RELATED [IUPAC:] synonym: "[BH3](.-)" RELATED [ChEBI:] synonym: "borane anion" RELATED [NIST Chemistry WebBook:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAGFTAWPNNEELE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:34518-80-4 "CAS Registry Number" xref: Gmelin:45 "Gmelin Registry Number" is_a: CHEBI:33588 is_a: CHEBI:36876 [Term] id: CHEBI:29422 name: trihydridonitrate(.1-) def: "A nitrogen hydride that has formula H3N." [] synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NH3)(.-)" RELATED [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "[H][N-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZXQEDWSXMUPRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:322709 "Gmelin Registry Number" is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:30281 name: trihydridophosphate(.1-) def: "A phosphorus hydride that has formula H3P." [] synonym: "trihydridophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PH3(.-)" RELATED [IUPAC:] synonym: "[PH3](.-)" RELATED [ChEBI:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H][P-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3P/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXUZIZZYALWWSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35879 is_a: CHEBI:36876 [Term] id: CHEBI:29795 name: trioxidonitrate(.2-) def: "An inorganic radical anion that has formula NO3." [] synonym: "[NO3](.2-)" RELATED [ChEBI:] synonym: "NO3(.2-)" RELATED [IUPAC:] synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]N([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1(3)4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PECLLBJJEJZJSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:30199 name: trioxidosilicate(.1-) def: "A silicon oxide that has formula O3Si." [] synonym: "trioxidosilicate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiO3(.-)" RELATED [IUPAC:] synonym: "SiO3 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "[SiO3](.-)" RELATED [ChEBI:] synonym: "O3Si" RELATED FORMULA [ChEBI:] synonym: "[O][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3Si/c1-4(2)3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBOHKLZBATVDTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33327 [Term] id: CHEBI:29394 name: trioxidosulfidosulfate(.1-) def: "A sulfur oxide that has formula O3S2." [] synonym: "S2O3(.-)" RELATED [IUPAC:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO3S(.-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:] synonym: "[SO3S](.-)" RELATED [ChEBI:] synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHBLLFZYXKDQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:30478 name: trioxidotellurate(.1-) def: "An inorganic radical anion that has formula O3Te." [] synonym: "trioxidotellurate(.1-)" EXACT [ChEBI:] synonym: "[TeO3](.-)" RELATED [ChEBI:] synonym: "TeO3(.-)" RELATED [IUPAC:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3Te/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGMLTLOJNQKTH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29399 name: trisulfide(.1-) def: "A triatomic sulfur that has formula S3." [] synonym: "trisulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S3](.-)" RELATED [IUPAC:] synonym: "[SSS](.-)" RELATED [IUPAC:] synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "[S]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMXWXNVGXOWZRJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33413 is_a: CHEBI:36876 [Term] id: CHEBI:29341 name: hydridonitrate(.1-) def: "A nitrogen hydride that has formula HN." [] synonym: "azanidyl" RELATED [IUPAC:] synonym: "hydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(.-)" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUENPMRHRIHXSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:36877 name: organic radical anion synonym: "organic radical anions" RELATED [ChEBI:] synonym: "organic anion radical" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36880 is_a: CHEBI:25696 [Term] id: CHEBI:29817 name: (hydridonitrato)oxidocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] synonym: "(hydridonitrato)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HNCO(.-)" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:30252 name: disulfidocarbonate(.1-) def: "An organic radical anion that has formula CS2." [] synonym: "disulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CS2](.-)" RELATED [ChEBI:] synonym: "CS2(.-)" RELATED [IUPAC:] synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon disulfide anion" RELATED [NIST Chemistry WebBook:] synonym: "CS2" RELATED FORMULA [ChEBI:] synonym: "[S-][C]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHS2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXNHFAEAYOPFL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5491564 "Beilstein Registry Number" xref: NIST Chemistry WebBook:12122-00-8 "CAS Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29818 name: hydroxidonitridocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] synonym: "hydroxidonitridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOCN(.-)" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O[C]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_acid_of CHEBI:29812 [Term] id: CHEBI:29440 name: methanuidyl def: "An organic radical anion that has formula CH4." [] synonym: "methanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH4](.-)" RELATED [IUPAC:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXWJOQJJQMUFSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:29812 name: nitridooxidocarbonate(.2-) def: "An organic radical anion that has formula CNO." [] synonym: "OCN(.2-)" RELATED [IUPAC:] synonym: "nitridooxidocarbonate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_base_of CHEBI:29818 [Term] id: CHEBI:29819 name: oxalonitrile(.1-) def: "An organic radical anion that has formula C2N2." [] synonym: "NCCN(.-)" RELATED [IUPAC:] synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(CN)2(.-)" RELATED [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "[N-]=[C]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2/c3-1-2-4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SELGXVYREWFBRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1852928 "Beilstein Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29335 name: oxidocarbonate(.1-) def: "A carbon oxide that has formula CO." [] synonym: "[CO](.-)" RELATED [ChEBI:] synonym: "CO(.-)" RELATED [IUPAC:] synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCMZLVSOPGZIFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130147 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:29325 name: oxidooxomethyl def: "A carbon oxide that has formula CO2." [] synonym: "carbon dioxide anion" RELATED [NIST Chemistry WebBook:] synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO2](.-)" RELATED [ChEBI:] synonym: "carboxyl radical" RELATED [ChemIDplus:] synonym: "oxidocarbonyl" RELATED [IUPAC:] synonym: "OCO(.-)" RELATED [IUPAC:] synonym: "CO2(.-)" RELATED [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1902717 "Beilstein Registry Number" xref: NIST Chemistry WebBook:14485-07-5 "CAS Registry Number" xref: Gmelin:990 "Gmelin Registry Number" xref: ChemIDplus:14485-07-5 "CAS Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:30255 name: sulfidocarbonate(.1-) def: "An organic radical anion that has formula CS." [] synonym: "sulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CS(.-)" RELATED [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C-]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CS/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOZVKCVXLMCHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:59513 name: monodehydro-L-ascorbate(1-) alt_id: CHEBI:57796 def: "The conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3." [] synonym: "monodehydroascorbate anion" RELATED [ChEBI:] synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "monodehydro-L-ascorbate" RELATED [UniProt:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16504 is_a: CHEBI:36877 [Term] id: CHEBI:25696 name: organic anion synonym: "organic anions" RELATED [ChEBI:] is_a: CHEBI:25699 is_a: CHEBI:22563 [Term] id: CHEBI:35367 name: thiocarboxylic acid anion synonym: "thiocarboxylic acid anions" RELATED [ChEBI:] synonym: "thiocarboxylates" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:30320 name: thioacetate alt_id: CHEBI:26951 alt_id: CHEBI:15233 def: "A thiocarboxylic acid anion that has formula C2H3OS." [] synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioacetat" RELATED [ChEBI:] synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3OS" RELATED FORMULA [ChEBI:] synonym: "CC([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903387 "Beilstein Registry Number" xref: Gmelin:323277 "Gmelin Registry Number" xref: Beilstein:1848542 "Beilstein Registry Number" xref: ChemIDplus:29632-72-2 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:26952 is_a: CHEBI:35367 [Term] id: CHEBI:38222 name: hydrocarbyl anion is_a: CHEBI:25696 [Term] id: CHEBI:29438 name: methanide def: "A hydrocarbyl anion that has formula CH3." [] synonym: "methanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3(-)" RELATED [IUPAC:] synonym: "lambda(2)-methanuide" RELATED [IUPAC:] synonym: "[CH3](-)" RELATED [ChEBI:] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl anion" RELATED [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRLWUINFJPLSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:15194-58-8 "CAS Registry Number" xref: Beilstein:1813938 "Beilstein Registry Number" xref: Gmelin:259263 "Gmelin Registry Number" is_a: CHEBI:38222 relationship: is_conjugate_base_of CHEBI:16183 relationship: is_conjugate_acid_of CHEBI:29360 [Term] id: CHEBI:29361 name: methanidyl group synonym: "methanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2(-)" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29438 is_a: CHEBI:33248 is_a: CHEBI:64775 [Term] id: CHEBI:29360 name: methanediide def: "A hydrocarbyl anion that has formula CH2." [] synonym: "CH2(2-)" RELATED [IUPAC:] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH2](2-)" RELATED [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[H][C--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZPOWPOFQLSNJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:322698 "Gmelin Registry Number" xref: Beilstein:5915711 "Beilstein Registry Number" is_a: CHEBI:38222 relationship: is_conjugate_base_of CHEBI:29438 [Term] id: CHEBI:55390 name: dicarbide(1-) def: "The monoanion formed by loss of one proton from acetylene (ethyne)." [] synonym: "ethynide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2(-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "C#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLRXYTIIKIPJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141178 "Gmelin Registry Number" is_a: CHEBI:38222 [Term] id: CHEBI:50335 name: organic nitrogen anion synonym: "organic nitrogen anions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:35352 [Term] id: CHEBI:33127 name: sulfadiazinate def: "An organic nitrogen anion that has formula C10H9N4O2S." [] synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEJJCMKIFGUACV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4148387 "Beilstein Registry Number" xref: Gmelin:332468 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:9328 is_a: CHEBI:50335 [Term] id: CHEBI:9142 name: silver(1+) sulfadiazinate def: "A sulfonamidate that has formula C10H9AgN4O2S." [] synonym: "Flamazine" RELATED [ChemIDplus:] synonym: "Silvadene" RELATED [ChemIDplus:] synonym: "Sulfadiazine silver salt" RELATED [KEGG COMPOUND:] synonym: "silver sulphadiazine" RELATED [ChemIDplus:] synonym: "silver sulfadiazinate" RELATED [ChEBI:] synonym: "Silver sulfadiazine" RELATED [KEGG COMPOUND:] synonym: "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9AgN4O2S" RELATED FORMULA [ChEBI:] synonym: "C10H9N4O2S.Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEJSSZHHYBHCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22199-08-2 "CAS Registry Number" xref: Beilstein:924042 "Beilstein Registry Number" xref: Gmelin:288660 "Gmelin Registry Number" xref: KEGG COMPOUND:C07260 "KEGG COMPOUND" xref: ChEMBL:906511 "ChEMBL COMPOUND" xref: KEGG COMPOUND:22199-08-2 "CAS Registry Number" is_a: CHEBI:33968 is_a: CHEBI:38116 relationship: has_part CHEBI:33127 is_a: CHEBI:39447 [Term] id: CHEBI:49199 name: rabeprazole(1-) def: "An organic nitrogen anion that has formula C18H20N3O3S." [] synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N3O3S" RELATED FORMULA [ChEBI:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNWNQAWYVGYXNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:961754 "ChEMBL COMPOUND" relationship: is_conjugate_base_of CHEBI:8768 is_a: CHEBI:50335 [Term] id: CHEBI:33173 name: benzimidazolide def: "An organic nitrogen anion that has formula C7H5N2." [] synonym: "bim" RELATED [IUPAC:] synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "bzim" RELATED [IUPAC:] synonym: "C7H5N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[n-]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLTWGRFNJPLFDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3904522 "Beilstein Registry Number" xref: Gmelin:326519 "Gmelin Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:41275 [Term] id: CHEBI:53787 name: chloro(p-tolylsulfonyl)azanide def: "An organic nitrogen anion that has formula C7H7ClNO2S." [] synonym: "chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "chloramine T anion" RELATED [ChEBI:] synonym: "chloramine-T anion" RELATED [ChEBI:] synonym: "C7H7ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVUJJZCNKLABMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3591308 "Beilstein Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:53782 [Term] id: CHEBI:59778 name: 8-chlorotheophylline(1-) def: "The anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline." [] synonym: "1,3-dimethyl-8-chloroxanthine(1-)" RELATED [ChEBI:] synonym: "8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-chlorotheophylline anion" RELATED [ChEBI:] synonym: "1,3-dimethyl-8-chloroxanthine anion" RELATED [ChEBI:] synonym: "C7H6ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBLOJVMYLSLJSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3678329 "Reaxys Registry Number" xref: Beilstein:3678329 "Beilstein Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:59771 [Term] id: CHEBI:63857 name: sulfacetamide(1-) def: "An organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function." [] synonym: "sulfacetamide anion" RELATED [ChEBI:] synonym: "acetyl[(4-aminophenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKIVFJLNDNKQPD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3673976 "Reaxys Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:63845 [Term] id: CHEBI:64302 name: cyanamide(2-) def: "An organic nitrogen anion formed from cyanamide by loss of its two protons." [] synonym: "methanediylidenediazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CN2" RELATED FORMULA [ChEBI:] synonym: "[N-]=C=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN2/c2-1-3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPNDPSDUHYDEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:16698 [Term] id: CHEBI:46818 name: urate anion is_a: CHEBI:25696 [Term] id: CHEBI:30848 name: urate(1-) alt_id: CHEBI:15290 synonym: "uric acid monoanion" RELATED [ChEBI:] synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)" RELATED [ChemIDplus:] synonym: "uric acid, ion(1-)" RELATED [ChemIDplus:] synonym: "urate" RELATED [UniProt:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:3106-08-9 "CAS Registry Number" is_a: CHEBI:46818 relationship: is_conjugate_base_of CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:27216 [Term] id: CHEBI:46820 name: 2,6,8-trihydroxypurin-7-ide def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,6,8-trihydroxypurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2[n-]c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBAXIWFWDDYCFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2040247 "Gmelin Registry Number" is_a: CHEBI:30848 relationship: is_conjugate_base_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46821 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46824 relationship: is_conjugate_acid_of CHEBI:46826 [Term] id: CHEBI:46821 name: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7814420 "Beilstein Registry Number" xref: Gmelin:1484534 "Gmelin Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46824 [Term] id: CHEBI:46822 name: 2,8-dihydroxy-1H-purin-6-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,8-dihydroxy-1H-purin-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c([O-])c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8628306 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46821 relationship: is_tautomer_of CHEBI:46820 relationship: is_conjugate_base_of CHEBI:46823 relationship: is_tautomer_of CHEBI:46824 [Term] id: CHEBI:46824 name: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5048655 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46821 [Term] id: CHEBI:59562 name: 5-hydroxyisouric acid anion def: "The conjugate base of 5-hydroxyisouric acid." [] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-ol anion" RELATED [ChEBI:] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyisourate" RELATED [ChEBI:] synonym: "C5H3N4O4" RELATED FORMULA [ChEBI:] synonym: "OC12NC([O-])=NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTQYPAVLAYVKTK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19260710 "PubMed citation" xref: Beilstein:7818573 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_conjugate_base_of CHEBI:18072 is_a: CHEBI:25810 [Term] id: CHEBI:62585 name: 6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide def: "A tautomer of urate(1-) in which the negative charge resides on N-1; principal microspecies at pH 7.3." [] synonym: "6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1[n-]c(=O)nc2[nH]c(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:30848 relationship: is_conjugate_base_of CHEBI:62589 [Term] id: CHEBI:27216 name: urate(2-) synonym: "urate dianion" RELATED [ChEBI:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25810 relationship: is_conjugate_base_of CHEBI:30848 is_a: CHEBI:46818 [Term] id: CHEBI:46825 name: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate def: "An urate(2-) that has formula C5H2N4O3." [] synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:27216 relationship: is_tautomer_of CHEBI:46826 [Term] id: CHEBI:46826 name: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide def: "An urate(2-) that has formula C5H2N4O3." [] synonym: "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:27216 relationship: is_tautomer_of CHEBI:46825 relationship: is_conjugate_base_of CHEBI:46820 [Term] id: CHEBI:50393 name: warfarin(1-) def: "An organic anion that has formula C19H15O4." [] synonym: "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:10033 [Term] id: CHEBI:50525 name: phenolate anion def: "An organic anion arising from deprotonation of the OH function of a phenol compound." [] synonym: "phenolate anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:50524 name: catecholate(1-) def: "A phenolate anion that has formula C6H5O2." [] synonym: "pyrocatechol monoanion" RELATED [ChEBI:] synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:142204 "Gmelin Registry Number" xref: Beilstein:3904355 "Beilstein Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:18135 relationship: is_conjugate_acid_of CHEBI:32402 [Term] id: CHEBI:32402 name: catecholate(2-) def: "A phenolate anion that has formula C6H4O2." [] synonym: "catecholate" RELATED [IUPAC:] synonym: "cat" RELATED [IUPAC:] synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3904566 "Beilstein Registry Number" xref: Gmelin:325876 "Gmelin Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:50524 [Term] id: CHEBI:50526 name: phenolate def: "The conjugate base of phenol obtained by deprotonation of the OH group." [] synonym: "Phenoxy ion" RELATED [ChemIDplus:] synonym: "phenoxide anion" RELATED [NIST Chemistry WebBook:] synonym: "phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenol ion" RELATED [ChemIDplus:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3229-70-7 "CAS Registry Number" xref: Gmelin:2793 "Gmelin Registry Number" xref: Beilstein:3587965 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3229-70-7 "CAS Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:15882 [Term] id: CHEBI:52476 name: sodium phenolate def: "A phenolate that has formula C6H5NaO." [] synonym: "Sodium carbolate" RELATED [ChemIDplus:] synonym: "Sodium phenate" RELATED [ChemIDplus:] synonym: "Sodium phenoxide" RELATED [ChemIDplus:] synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NaO" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NESLWCLHZZISNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:139-02-6 "CAS Registry Number" xref: Beilstein:3597300 "Beilstein Registry Number" xref: ChemIDplus:139-02-6 "CAS Registry Number" xref: KEGG DRUG:D05455 "KEGG DRUG" is_a: CHEBI:50526 relationship: has_role CHEBI:48219 [Term] id: CHEBI:57703 name: 2-nitrophenolate def: "The conjugate base of 2-nitrophenol; major apecies at pH 7.3." [] synonym: "2-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:1238414 "ChEMBL COMPOUND" xref: Beilstein:3542179 "Beilstein Registry Number" xref: Gmelin:327584 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16260 is_a: CHEBI:50525 [Term] id: CHEBI:57730 name: 2-hydroxy-4-nitrophenolate def: "The conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; major product at pH 7.3." [] synonym: "2-hydroxy-4-nitrobenzen-1-olate" RELATED [ChEBI:] synonym: "4-nitrocatechol-1-ate" RELATED [ChEBI:] synonym: "2-hydroxy-4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1[O-])[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:16318 [Term] id: CHEBI:57917 name: 4-nitrophenolate def: "Conjugate base of 4-nitrophenol; major species at pH 7.3." [] synonym: "4-nitrophenolate(1-)" RELATED [ChEBI:] synonym: "p-nitrophenolate ion" RELATED [ChEBI:] synonym: "p-nitrophenolate" RELATED [ChEBI:] synonym: "4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrobenzen-1-olate" RELATED [ChEBI:] synonym: "4-nitrophenolate anion" RELATED [ChEBI:] synonym: "p-nitrophenolate anion" RELATED [ChEBI:] synonym: "p-nitrophenolate(1-)" RELATED [ChEBI:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3589511 "Beilstein Registry Number" xref: Gmelin:3310 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16836 is_a: CHEBI:50525 [Term] id: CHEBI:57994 name: 2,3,5,6-tetrachlorobenzene-1,4-bis(olate) def: "Dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3." [] synonym: "tetrachlorohydroquinone(2-)" RELATED [ChEBI:] synonym: "p-chloranil-bis(olate)" RELATED [ChEBI:] synonym: "p-chloranil-diolate" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachlorobenzene-1,4-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chloranil dianion" RELATED [ChEBI:] synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3908625 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17042 is_a: CHEBI:50525 [Term] id: CHEBI:58046 name: 3,5-dibromo-4-oxidobenzonitrile(1-) def: "The conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3." [] synonym: "3,5-dibromo-4-oxidobenzonitrile anion" RELATED [ChEBI:] synonym: "3,5-dibromo-4-oxidobenzonitrile" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanophenolate anion" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanobenzen-1-olate" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2Br2NO" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17192 is_a: CHEBI:50525 [Term] id: CHEBI:58217 name: pentachlorophenolate def: "A phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3." [] synonym: "2,3,4,5,6-pentachlorobenzen-1-olate" RELATED [ChEBI:] synonym: "pentachlorophenolate(1-)" RELATED [ChEBI:] synonym: "pentachlorophenolate" EXACT [ChEBI:] synonym: "pentachlorophenolate anion" RELATED [ChEBI:] synonym: "C6Cl5O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3613001 "Reaxys Registry Number" xref: CiteXplore:8680829 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17642 is_a: CHEBI:50525 [Term] id: CHEBI:38150 name: enterobactin(6-) def: "A phenolate anion that has formula C30H21N3O15." [] synonym: "ent(6-)" RELATED [ChEBI:] synonym: "3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H21N3O15" RELATED FORMULA [ChEBI:] synonym: "[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2491631 "Gmelin Registry Number" relationship: has_role CHEBI:26672 relationship: is_conjugate_base_of CHEBI:28855 is_a: CHEBI:50525 [Term] id: CHEBI:28199 name: ferrienterobactin(3-) alt_id: CHEBI:4993 alt_id: CHEBI:21133 def: "An iron coordination entity that has formula C30H21FeN3O15." [] synonym: "[Fe(ent)](3-)" RELATED [ChEBI:] synonym: "{N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe-enterobactin" RELATED [KEGG COMPOUND:] synonym: "C30H21FeN3O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)N2)c7O5)(Oc2cccc(C(=O)N3)c2O6)Oc14" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGILTSZTOFYVBF-UVJOBNTFSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:885856 "Gmelin Registry Number" xref: KEGG COMPOUND:C06230 "KEGG COMPOUND" xref: Gmelin:2494246 "Gmelin Registry Number" is_a: CHEBI:33892 relationship: has_part CHEBI:38150 relationship: is_conjugate_base_of CHEBI:38151 [Term] id: CHEBI:61323 name: pratensein(1-) def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein." [] synonym: "3'-hydroxybiochanin A(1-)" RELATED [ChEBI:] synonym: "3',5,7-trihydroxy-4'-methoxyisoflavone(1-)" RELATED [ChEBI:] synonym: "pratensein" RELATED [UniProt:] synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-hydroxy-biochanin A(1-)" RELATED [ChEBI:] synonym: "3',5-dihydroxy-4'-methoxyisoflavone-7-olate" RELATED [ChEBI:] synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:] synonym: "C16H11O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3622 "MetaCyc" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:8359 [Term] id: CHEBI:61339 name: 5-hydroxypseudobaptigenin(1-) def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin." [] synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:] synonym: "5-hydroxypseudobaptigenin" RELATED [UniProt:] synonym: "5-hydroxy-3',4'-(methylenedioxy)isoflavone-7-olate" RELATED [ChEBI:] synonym: "5-hydroxypseudobaptigenin anion" RELATED [ChEBI:] synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H9O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNFXYMBRFDJYCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12508 "MetaCyc" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:61312 [Term] id: CHEBI:59815 name: 2,3,5,6-tetrachlorophenolate def: "A phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function." [] synonym: "2,3,5,6-tetrachlorophenolate anion" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachlorophenol" RELATED [UniProt:] synonym: "2,3,5,6-tetrachlorophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6HCl4O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3956199 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:52048 is_a: CHEBI:50525 [Term] id: CHEBI:50539 name: thiolate anion alt_id: CHEBI:58617 synonym: "thiolate anion" EXACT [ChEBI:] synonym: "thiolates" RELATED [ChEBI:] synonym: "thiolate anions" RELATED [ChEBI:] synonym: "thiolate" RELATED [ChEBI:] synonym: "SR" RELATED FORMULA [ChEBI:] synonym: "[S-][*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:32671 name: iminodimethanethiolate def: "A thiolate anion that has formula C2H5NS2." [] synonym: "DTN" RELATED [COMe:] synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)S-CH2-NH-CH2-S(-)" RELATED [ChEBI:] synonym: "C2H5NS2" RELATED FORMULA [ChEBI:] synonym: "[S-]CNC[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: COMe:MOL000152 "COMe" is_a: CHEBI:50539 [Term] id: CHEBI:61485 name: thiopental(1-) def: "A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation." [] synonym: "5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentothiobarbital(1-)" RELATED [ChEBI:] synonym: "thiopentone(1-)" RELATED [ChEBI:] synonym: "thiopentobarbitone(1-)" RELATED [ChEBI:] synonym: "C11H17N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50539 relationship: is_conjugate_base_of CHEBI:102166 [Term] id: CHEBI:50634 name: acetazolamide(1-) def: "An organic anion that has formula C4H5N4O3S2." [] synonym: "[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N4O3S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPCFSEIOYQJRDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:27690 [Term] id: CHEBI:50647 name: alendronate(1-) def: "An organic anion that has formula C4H12NO7P2." [] synonym: "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12NO7P2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:2567 [Term] id: CHEBI:52090 name: methoxide def: "An ion of formula CH3O(-)." [] synonym: "methoxide ion" RELATED [ChEBI:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "C[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O/c1-2/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBTOZLQBSIZIKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:17790 [Term] id: CHEBI:52092 name: ethoxide def: "An organic anion that has formula C2H5O." [] synonym: "ethoxy anion" RELATED [ChEBI:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "CC[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFAWKCIHAUFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1839415 "Beilstein Registry Number" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:16236 [Term] id: CHEBI:52844 name: ethyl eosin anion def: "The anionic form of ethyl eosin." [] synonym: "2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Br4O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQLYYENAJNILOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3575811 "Beilstein Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:25696 [Term] id: CHEBI:52911 name: sodium green(4-) def: "The tetracation of sodium green, a fluorescent dye." [] synonym: "sodium green tetraanion" RELATED [ChEBI:] synonym: "3,3'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[(2,5-dimethoxy-4,1-phenylene)carbamoyl]}bis[6-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium green anion" RELATED [ChEBI:] synonym: "C68H52Cl4N4O19" RELATED FORMULA [ChEBI:] synonym: "COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H56Cl4N4O19/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VTVJOXUQMSDIAV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52958 name: calcium green 1(6-) def: "A cationic xanthene dye-based amide comjugate." [] synonym: "calcium green 1 cation" RELATED [ChEBI:] synonym: "[{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium green 1 hexacation" RELATED [ChEBI:] synonym: "C43H27Cl2N3O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YSQJDHCDTNBIHZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 is_a: CHEBI:31624 relationship: has_role CHEBI:51217 is_a: CHEBI:25696 [Term] id: CHEBI:58941 name: cyclic tetrapyrrole anion def: "An organic anion arising from deprotonation of a cyclic tetrapyrrole compound." [] synonym: "cyclic tetrapyrrole anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:58416 name: chlorophyll a(1-) def: "A carbanion arising from deprotonation at the 21-position of chlorophyll a." [] synonym: "C55H71MgN4O5" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18230 is_a: CHEBI:58941 [Term] id: CHEBI:58632 name: 2,4-divinyl protochlorophyllide a(2-) def: "Dianion of 2,4-divinyl protochlorophyllide a." [] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C-]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC([O-])=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H31N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNIUPXPPBQKSQ-UAVVDGTISA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:30619 [Term] id: CHEBI:57306 name: protoporphyrin(2-) def: "The dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups." [] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:PROTOPORPHYRIN_IX "MetaCyc" xref: Beilstein:3897489 "Beilstein Registry Number" xref: Beilstein:9313467 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15430 is_a: CHEBI:58941 [Term] id: CHEBI:57307 name: protoporphyrinogen(2-) def: "Dicarboxylate anion of protoporphyrinogen." [] synonym: "3,3'-(8,13-diethynyl-3,7,12,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-diyl)dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSGPDMIQQYNAX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15435 [Term] id: CHEBI:57309 name: coproporphyrinogen III(4-) def: "Tetracarboxylate anion of coproporphyrinogen III." [] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15439 [Term] id: CHEBI:58686 name: chlorophyllide b(2-) def: "Dianion of chlorophyllide b." [] synonym: "chlorophyllide b dianion" RELATED [ChEBI:] synonym: "C35H30MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C=O)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSVKRUWOLPKKOO-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38209 is_a: CHEBI:58941 [Term] id: CHEBI:58687 name: pheophorbide a(2-) def: "Dianion of pheophorbide a." [] synonym: "3-[(3S,4S)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-21-id-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXWYEAZHZLZDGM-ZVEVZSNKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38257 is_a: CHEBI:58941 [Term] id: CHEBI:58688 name: divinyl chlorophyllide a(2-) def: "A cyclic tetrapyrrole anion that is the dianion of divinyl chlorophyllide a." [] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C-]1C(=O)c2c(C)c3\\C=C4/N=C(C=c5c(C=C)c(C)c6=CC7=N\\C([C@@H](CCC([O-])=O)[C@@H]7C)=C1/c2n3[Mg]n56)C(C)=C/4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNSKJTNUDHVNJT-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:38259 [Term] id: CHEBI:58741 name: 7(1)-hydroxychlorophyllide a(2-) def: "Dianion of 7(1)-hydroxychlorophyllide a." [] synonym: "7(1)-hydroxychlorophyllide a" RELATED [UniProt:] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CO)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLCXPQHXALJFPR-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48396 is_a: CHEBI:58941 [Term] id: CHEBI:58742 name: pyropheophorbide a anion def: "Conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function." [] synonym: "3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H33N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEGUQQKIFBYXLG-CDIXLCFRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48398 is_a: CHEBI:58941 [Term] id: CHEBI:58743 name: 13(2)-carboxypyropheophorbide a(2-) def: "Dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions." [] synonym: "(3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSGTVFFMFUJNOZ-NFFVJZDFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48399 is_a: CHEBI:58941 [Term] id: CHEBI:58894 name: cob(II)yrinate(6-) def: "Hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups." [] synonym: "cob(II)yrinate hexaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato}cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H52CoN4O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRAQEEAQQLYOBK-OKJGWHJPSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52499 is_a: CHEBI:58941 [Term] id: CHEBI:60049 name: cobalt-sirohydrochlorin(6-) def: "Hexaanion of cobalt-sirohydrochlorin having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-sirohydrochlorin hexaanion" RELATED [ChEBI:] synonym: "cobalt-sirohydrochlorin" RELATED [UniProt:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobalt(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H36CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDAZHPPNZOKNBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52491 is_a: CHEBI:58941 [Term] id: CHEBI:60052 name: siroheme(6-) def: "Hexaanion of siroheme having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "siroheme hexaanion" RELATED [ChEBI:] synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(10-)]ferrate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "siroheme" RELATED [UniProt:] synonym: "C42H36FeN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCNYIFGYJMWBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:] is_a: CHEBI:30413 relationship: is_conjugate_base_of CHEBI:28599 is_a: CHEBI:58941 [Term] id: CHEBI:58351 name: sirohydrochlorin(8-) def: "An octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3." [] synonym: "sirohydrochlorin octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H38N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIZRXMMFRBUML-AHGFGAHVSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18023 is_a: CHEBI:58941 [Term] id: CHEBI:57942 name: chlorophyllide a(2-) def: "Dianion of chlorophyllide a arising from removal of the acidic protons from the carboxy group and the position between the two carbonyls on the tetrapyrrole ring system; major species at pH 7.3." [] synonym: "chlorophyllide a dianion" RELATED [ChEBI:] synonym: "C35H32MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZOAGQOHKWGYKF-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16900 is_a: CHEBI:58941 [Term] id: CHEBI:61717 name: ferroheme c(2-) def: "The cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3." [] synonym: "heme c" RELATED [UniProt:] synonym: "{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2-)" RELATED [ChEBI:] synonym: "C34H34FeN4O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-4/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSWPXBWSKQRBRZ-IDTMDVKXSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:60562 [Term] id: CHEBI:60530 name: ferroheme o(2-) alt_id: CHEBI:61719 def: "The cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3." [] synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "ferroheme o" RELATED [UniProt:] synonym: "C49H56FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPASSVCDRERW-ARQJTVBPSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:36301 [Term] id: CHEBI:61720 name: bacteriochlorophyll a(1-) def: "The cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3." [] synonym: "[methyl (3S,4S,13R,14R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(3-)-kappa4N(23),N(24),N(25),N(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bacteriochlorophyll a" RELATED [UniProt:] synonym: "C55H73MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSUYSWYVJFCJO-VMLNTYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:30033 [Term] id: CHEBI:61715 name: ferroheme a(2-) def: "The porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3." [] synonym: "heme a" RELATED [UniProt:] synonym: "[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H54FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGGYGTCPXNDTRV-ONCSLILDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36163 is_a: CHEBI:58941 [Term] id: CHEBI:62626 name: uroporphyrinogen I(8-) def: "The cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I." [] synonym: "3,3',3'',3'''-[3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate" RELATED [IUPAC:] synonym: "uroporphyrinogen I" RELATED [UniProt:] synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=QTTNOSKSLATGQB-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28766 is_a: CHEBI:58941 [Term] id: CHEBI:62631 name: coproporphyrinogen I(4-) def: "The cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I." [] synonym: "coproporphyrinogen I" RELATED [UniProt:] synonym: "3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoate" RELATED [IUPAC:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate" RELATED [ChEBI:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:COPROPORPHYRINOGEN_I "MetaCyc" relationship: is_conjugate_base_of CHEBI:28607 is_a: CHEBI:58941 [Term] id: CHEBI:36179 name: cytoporphyrinate def: "A doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin." [] synonym: "7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H56N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=XCFNIJCXPGJZSN-OCDAXXDCSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1258681 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:36177 is_a: CHEBI:58941 [Term] id: CHEBI:58945 name: organophosphate oxoanion def: "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated." [] synonym: "organophosphate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:26079 [Term] id: CHEBI:58946 name: acyl-CoA oxoanion def: "Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated." [] synonym: "acyl-CoA oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58342 name: acyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any acyl-CoA; major species at pH 7.3." [] synonym: "C22H31N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17984 is_a: CHEBI:58946 [Term] id: CHEBI:61430 name: decanoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA." [] synonym: "decanoyl-CoA" RELATED [UniProt:] synonym: "decanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "decanoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "decanoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKJPHSEFDPYDB-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10267 "MetaCyc" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:28493 [Term] id: CHEBI:58583 name: 4-acetamidobutanoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKGDRAHBCQADD-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28684 is_a: CHEBI:58342 [Term] id: CHEBI:58543 name: cis-dodec-3-enoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMIVMKTVGRFTD-REDSNERGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27989 is_a: CHEBI:58342 [Term] id: CHEBI:58574 name: 4-hydroxybutyryl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3." [] synonym: "GHB-CoA(4-)" RELATED [ChEBI:] synonym: "4-hydroxybutyryl-CoA tetraanion" RELATED [ChEBI:] synonym: "gamma-hydroxybutyryl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAMBWCGEVIAQBF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28522 is_a: CHEBI:58342 [Term] id: CHEBI:57375 name: lauroyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3." [] synonym: "lauroyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "dodecanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "lauroyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C33H54N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15521 is_a: CHEBI:58342 [Term] id: CHEBI:57374 name: cyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "Tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHXBZDHPKCDGKN-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15520 is_a: CHEBI:58342 [Term] id: CHEBI:57373 name: choloyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "choloyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "cholyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "choloyl-CoA tetraanion" RELATED [ChEBI:] synonym: "cholyl-CoA(4-)" RELATED [ChEBI:] synonym: "choloyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H70N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15519 is_a: CHEBI:58342 [Term] id: CHEBI:57372 name: caffeoyl-CoA(4-) def: "Tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "caffeoyl-CoA" RELATED [UniProt:] synonym: "C30H38N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRGJMIMHCLHRG-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15518 is_a: CHEBI:58342 [Term] id: CHEBI:58752 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H76N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-NOMRFMDASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48474 is_a: CHEBI:58342 [Term] id: CHEBI:58785 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3." [] synonym: "2,3-dihydroxy-2,3-dihydrobenzoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2,3-dihydroxy-2,3-dihydrobenzoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZYRZXMIVBMRTC-JKRHTJORSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49178 is_a: CHEBI:58342 [Term] id: CHEBI:58784 name: 2-hydroxy-3-methylhexadecanoyl-CoA(4-) def: "Tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H64N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOYKDOHWNYIPQD-MYAUCQMWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49174 is_a: CHEBI:58342 [Term] id: CHEBI:57369 name: benzoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "benzoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C28H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15515 is_a: CHEBI:58342 [Term] id: CHEBI:57368 name: arachidonoyl-CoA(4-) def: "An acyl-CoA(4- arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA." [] synonym: "arachidonoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA(4-)" RELATED [ChEBI:] synonym: "S-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-coenzyme A(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C20:4-CoA(4-)" RELATED [ChEBI:] synonym: "arachidonyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C41H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDEPVTUUCBFJIW-YQVDHACTSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15514 is_a: CHEBI:58342 [Term] id: CHEBI:57367 name: acryloyl-CoA(4-) def: "Tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POODSGUMUCVRTR-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15513 is_a: CHEBI:58342 [Term] id: CHEBI:57363 name: gamma-linolenoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA." [] synonym: "(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "gamolenoyl-CoA(4-)" RELATED [ChEBI:] synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "gamma-linolenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "GLA-CoA(4-)" RELATED [ChEBI:] synonym: "C39H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15508 is_a: CHEBI:58342 [Term] id: CHEBI:57361 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) def: "Tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCJUEJWJADAGR-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15505 is_a: CHEBI:58342 [Term] id: CHEBI:57357 name: 5-hydroxypentanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxypentanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "omega-hydroxypentanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "5-hydroxyvaleryl-CoA(4-)" RELATED [ChEBI:] synonym: "5-hydroxypentanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMSWDUXCNHIVFP-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15501 is_a: CHEBI:58342 [Term] id: CHEBI:57356 name: 4-hydroxybenzoyl-CoA(4-) def: "Tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15500 is_a: CHEBI:58342 [Term] id: CHEBI:57355 name: 4-coumaroyl-CoA(4-) def: "Tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "4-coumaroyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMZOKBALNZWDKI-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15499 is_a: CHEBI:58342 [Term] id: CHEBI:57354 name: 4-chlorobenzoyl-CoA(4-) def: "Tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35ClN7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEPSOKCZMQPCBI-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15498 is_a: CHEBI:58342 [Term] id: CHEBI:57351 name: 4,8,12-trimethyltridecanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 4,8,12-trimethyltridecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "4,8,12-trimethyltridecanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8,12-trimethyltridecanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUOZFCHODHLHG-LEJRVOBCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15495 is_a: CHEBI:58342 [Term] id: CHEBI:57349 name: 3-oxopalmitoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H60N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15491 is_a: CHEBI:58342 [Term] id: CHEBI:57345 name: isovaleryl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "isopentanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3-methylbutanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "isopentanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "isovaleryl-CoA" RELATED [UniProt:] synonym: "isovaleryl-CoA tetraanion" RELATED [ChEBI:] synonym: "isovaleryl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVZIWWBJMYRCD-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15487 is_a: CHEBI:58342 [Term] id: CHEBI:57344 name: 3-methylbut-2-enoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3-methylbut-2-enoyl-CoA" RELATED [UniProt:] synonym: "3-methylbut-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3-methylbut-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15486 is_a: CHEBI:58342 [Term] id: CHEBI:57342 name: 3-hydroxybenzoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3-hydroxybenzoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3-hydroxybenzoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBCMZVWWNFUFR-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15484 is_a: CHEBI:58342 [Term] id: CHEBI:57340 name: 3-hydroxy-2-methylpropanoyl-CoA(4-) def: "Tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-MIZDRFBCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15481 is_a: CHEBI:58342 [Term] id: CHEBI:57338 name: isobutyryl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "isobutyryl-CoA tetraanion" RELATED [ChEBI:] synonym: "2-methylpropionyl-CoA(4-)" RELATED [ChEBI:] synonym: "isobutyryl-CoA" RELATED [UniProt:] synonym: "isobutyryl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "S-(2-methylpropanoyl)-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-methylpropanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15479 is_a: CHEBI:58342 [Term] id: CHEBI:57336 name: 2-methylbutanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "2-methylbutanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-methylbutyryl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNVNYDEQMMNMZ-XGXNYEOVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15477 is_a: CHEBI:58342 [Term] id: CHEBI:57335 name: 2-methylacetoacetyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "2-methylacetoacetyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylacetoacetyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C26H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15476 is_a: CHEBI:58342 [Term] id: CHEBI:57334 name: 2-hydroxyphytanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2-hydroxyphytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "alpha-hydroxyphytanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "2-hydroxyphytanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15475 is_a: CHEBI:58342 [Term] id: CHEBI:57333 name: 2-furoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "2-furoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "2-furoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-furylformyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIKOXWXMCPEVLL-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15474 is_a: CHEBI:58342 [Term] id: CHEBI:57332 name: crotonoyl-CoA(4-) def: "Tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "(E)-but-2-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-PAXLJYGASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15473 is_a: CHEBI:58342 [Term] id: CHEBI:57331 name: anthraniloyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "anthranilyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "anthraniloyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-aminobenzoyl-CoA(4-)" RELATED [ChEBI:] synonym: "anthranilyl-CoA tetraanion" RELATED [ChEBI:] synonym: "anthranilyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H37N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLURBJBQJZCJHJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15472 is_a: CHEBI:58342 [Term] id: CHEBI:57330 name: trans-dodec-2-enoyl-CoA(4-) def: "Tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15471 is_a: CHEBI:58342 [Term] id: CHEBI:57329 name: 2,4-dichlorobenzoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "2,4-dichlorobenzoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "2,4-dichlorobenzoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H34Cl2N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVYUVNTXZVQRL-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15470 is_a: CHEBI:58342 [Term] id: CHEBI:57325 name: (E,E)-piperonyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVZCNXLEOONCV-TZKXQVKESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15464 is_a: CHEBI:58342 [Term] id: CHEBI:58677 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(25R)-THCA-CoA(4-)" RELATED [ChEBI:] synonym: "(25R)-3,7,12-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C48H76N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-FJWDCHQMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37642 is_a: CHEBI:58342 is_a: CHEBI:63001 [Term] id: CHEBI:58669 name: but-2-enoyl-CoA(4-) def: "Tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "but-2-enoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36926 is_a: CHEBI:58342 [Term] id: CHEBI:57323 name: cis-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-UQEDNJKXSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15461 is_a: CHEBI:58342 [Term] id: CHEBI:57316 name: (S)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-VKBDFPRVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15453 is_a: CHEBI:58342 [Term] id: CHEBI:57315 name: (R)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-WZZMXTMRSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15452 is_a: CHEBI:58342 [Term] id: CHEBI:57312 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKYNTFSOBAABV-LQUDNSJZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15449 is_a: CHEBI:58342 [Term] id: CHEBI:57311 name: (1-hydroxycyclohexyl)acetyl-CoA(4-) def: "Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWNCFVRYBIYOCK-SVHODSNWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15448 is_a: CHEBI:58342 [Term] id: CHEBI:57291 name: 3-oxopristanoyl-CoA(4-) def: "Tetraanion of 3-oxopristanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H66N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFYRDGBRBDQQG-SVFBWJQPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15371 is_a: CHEBI:58342 [Term] id: CHEBI:57288 name: acetyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "acetyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "acetyl-CoA tetraanion" RELATED [ChEBI:] synonym: "AcCoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:8468140 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15351 is_a: CHEBI:58342 [Term] id: CHEBI:57286 name: acetoacetyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of acetoacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "acetoacetyl-CoA tetraanion" RELATED [ChEBI:] synonym: "acetoacetyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C25H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15345 is_a: CHEBI:58342 [Term] id: CHEBI:57276 name: feruloyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "4-hydroxy-3-methoxycinnamoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "feruloyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "feruloyl-CoA" RELATED [UniProt:] synonym: "feruloyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C31H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:14261 is_a: CHEBI:58342 [Term] id: CHEBI:57271 name: indol-3-ylacetyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "indol-3-ylacetyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "indol-3-ylacetyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(indol-3-ylacetyl)-CoA(4-)" RELATED [ChEBI:] synonym: "C31H39N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXOGUAPLOCTRFO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12755 is_a: CHEBI:58342 [Term] id: CHEBI:57254 name: (R)-phenyllactoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-phenyllactoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "(R)-phenyllactoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(R)-3-phenyllactyl-CoA(4-)" RELATED [ChEBI:] synonym: "C30H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMUDVUPQINOSF-NHZRKUKBSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11010 is_a: CHEBI:58342 [Term] id: CHEBI:58630 name: N-methylanthraniloyl-CoA(4-) def: "An acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "N-methylanthraniloyl-CoA tetraanion" RELATED [ChEBI:] synonym: "N-methylanthraniloyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "S-(2-aminobenzoyl)-CoA(4-)" RELATED [ChEBI:] synonym: "N-methylanthraniloyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H39N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCZFHXLKCLDQL-SXQYHYLKSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30305 is_a: CHEBI:58342 [Term] id: CHEBI:57252 name: (E)-cinnamoyl-CoA(4-) def: "Tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-KZKUDURGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10956 is_a: CHEBI:58342 [Term] id: CHEBI:57396 name: vinylacetyl-CoA(4-) def: "Tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UATIGEHITDTAGF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15543 is_a: CHEBI:58342 [Term] id: CHEBI:57395 name: thiophene-2-carbonyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "thiophene-2-carbonyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "thiophene-2-carbonyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O17P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APTYNAZODMUFPO-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15542 is_a: CHEBI:58342 [Term] id: CHEBI:57394 name: stearoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA." [] synonym: "stearoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "stearoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "stearoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIARJEKBADXQJG-LFZQUHGESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15541 is_a: CHEBI:58342 [Term] id: CHEBI:57393 name: sinapoyl-CoA(4-) def: "Tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15540 is_a: CHEBI:58342 [Term] id: CHEBI:57392 name: propionyl-CoA(4-) def: "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQREVBBADEHPA-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15539 is_a: CHEBI:58342 [Term] id: CHEBI:57391 name: phytanoyl-CoA(4-) def: "Tetraanion of phytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRJQGHHZMSOUEN-ZJGVPSKGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15538 is_a: CHEBI:58342 [Term] id: CHEBI:57390 name: phenylacetyl-CoA(4-) def: "Tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15537 is_a: CHEBI:58342 [Term] id: CHEBI:57389 name: pentanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "S-valeryl-CoA(4-)" RELATED [ChEBI:] synonym: "pentanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "valeryl-CoA(4-)" RELATED [ChEBI:] synonym: "pentanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "S-valeryl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "valeryl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXUATCUKICAIOA-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15536 is_a: CHEBI:58342 [Term] id: CHEBI:57387 name: oleoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA." [] synonym: "cis-9-octadecenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-9-octadecenoyl-CoA(4-)" RELATED [ChEBI:] synonym: "oleoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDUHQPOXLUAVEE-BPMMELMSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15534 is_a: CHEBI:58342 [Term] id: CHEBI:57386 name: octanoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "capryloyl-CoA(4-)" RELATED [ChEBI:] synonym: "octanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "capryloyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "capryloyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "octanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMZYOXOBSXMII-CECATXLMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15533 is_a: CHEBI:58342 [Term] id: CHEBI:57385 name: myristoyl-CoA(4-) def: "An acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "tetradecanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "myristoyl-CoA tetraanioni" RELATED [ChEBI:] synonym: "tetradecanoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myristoyl-coenzyme tetraanion" RELATED [ChEBI:] synonym: "C35H58N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAFKXOFBZQTQE-QSGBVPJFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15532 is_a: CHEBI:58342 [Term] id: CHEBI:57383 name: linoleoyl-CoA(4-) def: "Tetraanion of linoleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YECLLIMZHNYFCK-RRNJGNTNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15530 is_a: CHEBI:58342 [Term] id: CHEBI:57382 name: lactoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "lactoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxypropanoyl CoA(4-)" RELATED [ChEBI:] synonym: "2-hydroxypropanoyl CoA(4-)" RELATED [ChEBI:] synonym: "lactoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIWKEBOLLIEAIL-FBMOWMAESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15529 is_a: CHEBI:58342 [Term] id: CHEBI:57380 name: icosanoyl-CoA(4-) def: "Tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "eicosanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYLSVNBJLYCSSW-IBYUJNRCSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:15527 is_a: CHEBI:58342 [Term] id: CHEBI:57379 name: palmitoyl-CoA(4-) def: "Tetraanion of palmitoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitoyl-CoA" RELATED [UniProt:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15525 is_a: CHEBI:58342 [Term] id: CHEBI:57377 name: geranoyl-CoA(4-) def: "Tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLPCGPDGSQPGT-WJGFBNMQSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15523 is_a: CHEBI:58342 [Term] id: CHEBI:57376 name: formyl-CoA(4-) def: "Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXMOKYXNAPLNCW-GORZOVPNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15522 is_a: CHEBI:58342 [Term] id: CHEBI:57324 name: cinnamoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3-phenylacrylyl-CoA(4-)" RELATED [ChEBI:] synonym: "cinnamoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "beta-phenylacrylyl-CoA(4-)" RELATED [ChEBI:] synonym: "benzylideneacetyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15463 is_a: CHEBI:58342 [Term] id: CHEBI:58787 name: cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) def: "Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYJHFRYROLBDM-YINSCCIPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49180 is_a: CHEBI:58342 [Term] id: CHEBI:57371 name: butyryl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "butyryl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "butyryl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "butanoyl-CoA" RELATED [UniProt:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRFNGMNYKDXRTN-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15517 is_a: CHEBI:58342 [Term] id: CHEBI:57370 name: biotinyl-CoA(4-) def: "Tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N9O18P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMONPKUDXWVKE-OLABLILRSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15516 is_a: CHEBI:58342 [Term] id: CHEBI:57322 name: trans-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-XNKJMYHLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15460 is_a: CHEBI:58342 [Term] id: CHEBI:58036 name: trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) def: "The tetraanion of a trans,trans-2,3,4,5-tetradehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anion" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anions" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C26H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17157 is_a: CHEBI:58342 [Term] id: CHEBI:62243 name: trans,trans-octa-2,4-dienoyl-CoA(4-) def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3." [] synonym: "(E,E)-octa-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8) (4-)" RELATED [SUBMITTER:] synonym: "trans-Delta(2),trans-Delta(4)-octadienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "(2E,4E)-octa-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C29H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOQIPZYVEOMJGX-FPWOLYQWSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58036 relationship: is_conjugate_base_of CHEBI:62408 [Term] id: CHEBI:62244 name: trans,trans-deca-2,4-dienoyl-CoA(4-) def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3." [] synonym: "(E,E)-deca-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "(2E,4E)-deca-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "trans-Delta(2),trans-Delta(4)-decadienoyl-CoA(4-)" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA (C10) (4-)" RELATED [SUBMITTER:] synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FASAKYLWSRDQOH-PPQZQFPZSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58036 relationship: is_conjugate_base_of CHEBI:62409 [Term] id: CHEBI:58410 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3." [] synonym: "C28H39N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGNJOBQFRZLRY-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18206 is_a: CHEBI:58342 [Term] id: CHEBI:58507 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C48H74N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLXQJGPNLCTLM-YFXOTMPNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27379 is_a: CHEBI:58342 [Term] id: CHEBI:58903 name: Delta(11)-acyl-CoA(4-) def: "Any Delta(11)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "Delta(11)-acyl-CoA tetraanion" RELATED [ChEBI:] synonym: "Delta(11)-acyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C33H51N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52831 is_a: CHEBI:58342 [Term] id: CHEBI:58521 name: trans-3-enoyl-CoA(4-) def: "Any trans-3-enoyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C25H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:27700 is_a: CHEBI:58342 [Term] id: CHEBI:61526 name: (E)-hexadec-2-enoyl-CoA(4-) def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-C16:1 n-14-CoA" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-CoA" RELATED [UniProt:] synonym: "(E)-C16:1 n-14-CoA" RELATED [ChEBI:] synonym: "trans-hexadec-2-enoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "trans-2-hexadecenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-2-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(E)-hexadec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "trans-2-hexadecenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2117 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28935 is_a: CHEBI:58342 [Term] id: CHEBI:61540 name: palmitoleoyl-CoA(4-) def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA." [] synonym: "16:1-delta9-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "palmitoleyl-CoA tetraanion" RELATED [ChEBI:] synonym: "9Z-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "palmitoleoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(Z)-hexadec-9-enoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "cis-9-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "palmitoleoyl-CoA" RELATED [UniProt:] synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYOCCWNZAOZTL-MDMKAECGSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10269 "MetaCyc" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:53152 [Term] id: CHEBI:61623 name: fluoroacetyl-CoA(4-) def: "An acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3." [] synonym: "fluoroacetyl-CoA" RELATED [UniProt:] synonym: "C23H33FN7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3P2R "PDB" xref: SUBMITTER:20430898 "PubMed citation" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:61646 [Term] id: CHEBI:58856 name: trans-2,3-didehydroacyl-CoA(4-) def: "Any trans-2,3-didehydroacyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "trans-2,3-didehydroacyl-CoA" RELATED [UniProt:] synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:50998 is_a: CHEBI:58342 [Term] id: CHEBI:62242 name: trans-oct-2-enoyl-CoA(4-) def: "A trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-2-octenoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "(2E)-octenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(2E)-octenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "trans-oct-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "trans-2,3-didehydroacyl-CoA (C8)(4-)" RELATED [SUBMITTER:] synonym: "trans-oct-2-enoyl-CoA" RELATED [UniProt:] synonym: "C29H44N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPSDNAXXKWVYIY-NTLMCJQISA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2108 "MetaCyc" is_a: CHEBI:58856 relationship: is_conjugate_base_of CHEBI:27537 [Term] id: CHEBI:61406 name: trans-dec-2-enoyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-dec-2-enoyl-CoA" RELATED [UniProt:] synonym: "trans-2,3-didehydroacyl-CoA (C10)(4-)" RELATED [ChEBI:] synonym: "trans-dec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "C31H48N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNBGCRQQFMNBM-YJHHLLFWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:T2-DECENOYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:10723 is_a: CHEBI:58856 [Term] id: CHEBI:58904 name: Delta(12)-acyl-CoA(4-) def: "Any Delta(12)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C34H53N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52832 is_a: CHEBI:58342 [Term] id: CHEBI:58528 name: 3-hydroxypropanoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BERBFZCUSMQABM-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27762 is_a: CHEBI:58342 [Term] id: CHEBI:57347 name: 3-oxoacyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of a 3-oxoacyl-CoA compound." [] synonym: "C24H33N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15489 is_a: CHEBI:58342 [Term] id: CHEBI:57319 name: (R)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (R)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15456 is_a: CHEBI:58342 [Term] id: CHEBI:57318 name: (S)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (S)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15455 is_a: CHEBI:58342 [Term] id: CHEBI:57314 name: (2S)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2S)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15451 is_a: CHEBI:58342 [Term] id: CHEBI:57313 name: (2R)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2R)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15450 is_a: CHEBI:58342 [Term] id: CHEBI:61405 name: trans-tetradec-2-enoyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-tetradec-2-enoyl-CoA" RELATED [UniProt:] synonym: "trans-tetradec-2-enoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "trans-2-tetradecenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-tetradec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBCVYCOKMMMWLX-YYMFEJJQSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2120 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27721 is_a: CHEBI:58342 [Term] id: CHEBI:58783 name: 2-hydroxy-3-methylacyl-CoA(4-) def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of any 2-hydroxy-3-methylacyl-CoA." [] synonym: "2-OH-3-Me-acyl-CoA(4-)" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C25H37N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:49173 is_a: CHEBI:58342 [Term] id: CHEBI:58004 name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-) def: "Tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H42N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDNPOBCYTJKZSD-XWQDBIPASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17068 is_a: CHEBI:58342 [Term] id: CHEBI:59879 name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) def: "Tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA" RELATED [UniProt:] synonym: "C48H74N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-JMOYVIBVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52432 is_a: CHEBI:58342 [Term] id: CHEBI:59807 name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups." [] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C48H76N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-MTLGCJAASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52050 is_a: CHEBI:58342 [Term] id: CHEBI:57260 name: 2-methylbut-2-enoyl-CoA(4-) def: "Tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups." [] synonym: "2-methylbut-2-enoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11614 is_a: CHEBI:58342 [Term] id: CHEBI:57337 name: 2-methylcrotonoyl-CoA(4-) def: "Tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "(E)-2-methylcrotonoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15478 is_a: CHEBI:57260 [Term] id: CHEBI:60015 name: 2,3-dehydroacyl-CoA(4-) def: "Tetraanion of 2,3-dehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "2,3-dehydroacyl-CoA" RELATED [UniProt:] synonym: "2,3-dehydroacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15469 is_a: CHEBI:58342 [Term] id: CHEBI:58897 name: 1,4-dihydroxy-2-naphthoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "1,4-dihydroxy-2-naphthoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "1,4-dihydroxy-2-naphthoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTINLGPKDJURZ-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52668 is_a: CHEBI:58342 [Term] id: CHEBI:58811 name: phenylglyoxylyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "phenylglyoxylyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylglyoxylyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C29H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPFQWSJIRGHD-SVHODSNWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50117 is_a: CHEBI:58342 [Term] id: CHEBI:58810 name: deoxycholoyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "deoxycholyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycholyl-CoA(4-)" RELATED [ChEBI:] synonym: "deoxycholoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "deoxycholoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C45H70N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGXPYMXYISPEB-SIQRDODDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50111 is_a: CHEBI:58342 [Term] id: CHEBI:58801 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C28H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDXKTBIXZUTNGC-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49261 is_a: CHEBI:58342 [Term] id: CHEBI:61968 name: cis-tetradec-3-enoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3." [] synonym: "(Z)-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "n-C14:1CoA" RELATED [ChEBI:] synonym: "(Z)-tetradec-3-enoyl-CoA" RELATED [ChEBI:] synonym: "cis-tetradec-3-enoyl-CoA" RELATED [UniProt:] synonym: "cis-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "tetradecenoyl-CoA" RELATED [ChEBI:] synonym: "(Z)-tetradec-3-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "cis-tetradec-3-enoyl-CoA" RELATED [ChEBI:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSOCUKXLUZQJHU-AOVQAXKGSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:62014 [Term] id: CHEBI:62075 name: (S)-3-hydroxyhexanoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3." [] synonym: "(S)-3-hydroxyhexanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(S)-3-hydroxyhexanoyl-CoA" RELATED [UniProt:] synonym: "3-OH-hexanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "3-hydroxyhexanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "OH-hexanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAHKRMGOFIORX-IKTBLOROSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:OH-HEXANOYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:28276 is_a: CHEBI:58342 [Term] id: CHEBI:62077 name: trans-hex-2-enoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3." [] synonym: "(2E)-hexenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "trans-hex-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(2E)-hexenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "trans-hex-2-enoyl-CoA" RELATED [UniProt:] synonym: "hexenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "C27H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OINXHIBNZUUIMR-IXUYQXAASA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2121 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28706 is_a: CHEBI:58342 [Term] id: CHEBI:62614 name: (S)-3-hydroxytetradecanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3." [] synonym: "(S)-3-hydroxytetradecanoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBHKMHNDGRDCZ-STLSENOWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2171 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27466 is_a: CHEBI:58342 [Term] id: CHEBI:62558 name: (S)-3-hydroxylauroyl-CoA(4-) def: "Tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." [] synonym: "(S)-3-Hydroxydodecanoyl-CoA (4-)" RELATED [SUBMITTER:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxydodecanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "(S)-3-hydroxylauroyl-CoA" RELATED [UniProt:] synonym: "C33H54N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFLXRCJWPKGKJ-LXIXEQKWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2107 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27668 is_a: CHEBI:58342 [Term] id: CHEBI:62611 name: (S)-3-hydroxyisobutyryl-CoA(4-) def: "An acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3." [] synonym: "(S)-3-hydroxyisobutanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxyisobutyryl-CoA" RELATED [UniProt:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-UQCJFRAESA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12173 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28259 is_a: CHEBI:58342 [Term] id: CHEBI:62613 name: (S)-3-hydroxypalmitoyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxypalmitoyl-CoA" RELATED [UniProt:] synonym: "(SS)-3-hydroxyhexadecanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "C37H62N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEHLMTDDPWDRDR-BCIKBWLNSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2232 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27402 is_a: CHEBI:58342 [Term] id: CHEBI:62615 name: 3-oxolauroyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3." [] synonym: "3-oxolauroyl-CoA" RELATED [UniProt:] synonym: "3-oxododecanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQANBZHVWIDNQZ-GMHMEAMDSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2105 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27868 is_a: CHEBI:58342 [Term] id: CHEBI:62616 name: (S)-3-hydroxydecanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3." [] synonym: "(S)-3-hydroxydecanoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIVSMYZAMUNFKZ-PNPVFPMQSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2244 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28325 is_a: CHEBI:58342 [Term] id: CHEBI:62617 name: (S)-3-hydroxyoctanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxyoctanoyl-CoA" RELATED [UniProt:] synonym: "(S)-3-hydroxycapryloyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "C29H46N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATVGTMKWKDUCMS-OTOYJEMWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2224 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28632 is_a: CHEBI:58342 [Term] id: CHEBI:62619 name: 3-oxooctanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3." [] synonym: "3-ketooctanoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxooctanoyl-CoA" RELATED [UniProt:] synonym: "C29H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPIVBCGRGVNDDT-CECATXLMSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2106 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28264 is_a: CHEBI:58342 [Term] id: CHEBI:62620 name: hexanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3." [] synonym: "hexanoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "caproyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "hexanoyl-coenzyme A" RELATED [MetaCyc:] synonym: "C27H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEXFMSFODMQEPE-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:HEXANOYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:27540 is_a: CHEBI:58342 [Term] id: CHEBI:63001 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "An acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3,7,12-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "THCA-CoA(4-)" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C48H76N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:15493 [Term] id: CHEBI:63252 name: 2-oxepin-2(3H)-ylideneacetyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3." [] synonym: "oxepin-CoA(4-)" RELATED [ChEBI:] synonym: "oxepin-CoA" RELATED [UniProt:] synonym: "2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion" RELATED [ChEBI:] synonym: "oxepin-CoA tetraanion" RELATED [ChEBI:] synonym: "C29H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQZCWPBSHHYCMM-BETJHJQZSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:63251 [Term] id: CHEBI:63257 name: 3,8-dioxooct-5-enoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3." [] synonym: "3-oxo-5,6-dehydrosuberyl-CoA semialdehyde tetraanion" RELATED [ChEBI:] synonym: "3-oxo-5,6-dehydrosuberyl-CoA semialdehyde" RELATED [UniProt:] synonym: "3,8-dioxooct-5-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3-oxo-5,6-dehydrosuberyl-CoA semialdehyde(4-)" RELATED [ChEBI:] synonym: "C29H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGQIZWAZKPGNV-CECATXLMSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:63256 [Term] id: CHEBI:63458 name: 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3." [] synonym: "2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoA" RELATED [SUBMITTER:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA" RELATED [UniProt:] synonym: "C29H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTMHVINYLDVBNO-FOGVYBFTSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12846838 "PubMed citation" xref: SUBMITTER:20660314 "PubMed citation" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:63547 [Term] id: CHEBI:64785 name: [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3." [] synonym: "[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA" RELATED [UniProt:] synonym: "C31H44N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDBPCIECHFDHZ-GBKDGTAPSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22267661 "PubMed citation" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:64819 [Term] id: CHEBI:64868 name: hexacosanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3." [] synonym: "C26:0-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C26:0-CoA(4-)" RELATED [ChEBI:] synonym: "cerotoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "26:0 CoA(4-)" RELATED [ChEBI:] synonym: "hexacosanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "cerotoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "hexacosanoyl-CoA" RELATED [UniProt:] synonym: "C47H82N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHLYYFPJDVYWQH-CPIGOPAHSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52966 is_a: CHEBI:58342 [Term] id: CHEBI:64784 name: [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-) alt_id: CHEBI:64895 def: "The acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3." [] synonym: "[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA" RELATED [UniProt:] synonym: "2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-CoA" RELATED [SUBMITTER:] synonym: "C31H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPFCCJPSQOMPY-WNZSEHGDSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22267661 "PubMed citation" xref: SUBMITTER:CPD-867 "MetaCyc" relationship: is_conjugate_base_of CHEBI:64900 is_a: CHEBI:58342 [Term] id: CHEBI:64959 name: 3-hydroxyhexacosanoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3." [] synonym: "3-hydroxyhexacosanoyl-CoA" RELATED [UniProt:] synonym: "3-hydroxyhexacosanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C47H82N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35?,36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMJOTOUUWGTIA-HSPCTEKSSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:64972 [Term] id: CHEBI:65052 name: tetracosanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3." [] synonym: "tetracosanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24:0-coenzyme A(4-)" RELATED [ChEBI:] synonym: "lignoceroyl-CoA(4-)" RELATED [ChEBI:] synonym: "tetracosanoyl-CoA (4-)" RELATED [ChEBI:] synonym: "C24:0-CoA(4-)" RELATED [ChEBI:] synonym: "C45H78N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYMQYZWIUKGGY-JBKAVQFISA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:52974 [Term] id: CHEBI:65051 name: 3-hydroxytetracosanoyl-CoA(4-) def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3." [] synonym: "3-hydroxytetracosanoyl-CoA (4-)" RELATED [ChEBI:] synonym: "3-hydroxytetracosanoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-C24-CoA(4-)" RELATED [ChEBI:] synonym: "C45H78N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33?,34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIBKBVRVOFIKLN-SBPVGHMXSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:52326 [Term] id: CHEBI:58519 name: (E)-2-benzylidenesuccinyl-CoA(5-) def: "Pentaanion of (E)-2-benzylidenesuccinyl-CoA." [] synonym: "C32H39N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC([O-])=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZCKPNGZPENDV-RUCZCKOISA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:27639 [Term] id: CHEBI:57253 name: (R)-2-benzylsuccinyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-benzylsuccinyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "C32H41N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-PDQACDDGSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10970 is_a: CHEBI:58946 [Term] id: CHEBI:57292 name: succinyl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(3-carboxy-propionyl)-CoA(5-)" RELATED [ChEBI:] synonym: "succinyl-CoA pentaanion" RELATED [ChEBI:] synonym: "succinyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "S-(hydrogen succinyl)CoA(5-)" RELATED [ChEBI:] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNOYUJKHFWYWIR-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15380 [Term] id: CHEBI:57320 name: citramalyl-CoA(5-) def: "Pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-NOUMMWROSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15457 [Term] id: CHEBI:57321 name: (3S)-citryl-CoA(6-) def: "Hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H36N7O22P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHVFHZGGMJDGGZ-OZHIPCIHSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15459 is_a: CHEBI:58946 [Term] id: CHEBI:58668 name: (3S)-citramalyl-CoA(5-) def: "Pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-XBVYHAPZSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:36882 [Term] id: CHEBI:57326 name: (R)-methylmalonyl-CoA(5-) def: "Pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-AGCMQPJKSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15465 is_a: CHEBI:58946 [Term] id: CHEBI:57327 name: (S)-methylmalonyl-CoA(5-) def: "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-IBNUZSNCSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15466 is_a: CHEBI:58946 [Term] id: CHEBI:57339 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA." [] synonym: "3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA" RELATED [UniProt:] synonym: "C32H45N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVEJAKPMABGOEE-JQQGIELXSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15480 [Term] id: CHEBI:57341 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) def: "Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H47N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTJZXQHBIJXLV-AWVQIHIZSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15483 is_a: CHEBI:58946 [Term] id: CHEBI:57343 name: 3-hydroxypimeloyl-CoA(5-) def: "Pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:] synonym: "C28H41N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEBXBQECGWCRH-JXUSAFQPSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15485 is_a: CHEBI:58946 [Term] id: CHEBI:57346 name: trans-3-methylglutaconyl-CoA(5-) def: "Pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMFWDHIXCPOHZ-XRYKKJIBSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15488 is_a: CHEBI:58946 [Term] id: CHEBI:57348 name: 3-oxoadipyl-CoA(5-) def: "Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKKKAAPGXHWXOO-BIEWRJSYSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15490 is_a: CHEBI:58946 [Term] id: CHEBI:57350 name: 3-oxopimeloyl-CoA(5-) def: "Pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXFOFKTZDJLMQ-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15492 is_a: CHEBI:58946 [Term] id: CHEBI:57352 name: 4-aminobutanoyl-CoA(3-) def: "A triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA." [] synonym: "4-aminobutanoyl-CoA trianion" RELATED [ChEBI:] synonym: "4-aminobutanoyl-coenzyme A(3-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFBTTVZSVBPFP-CITAKDKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15496 is_a: CHEBI:58946 [Term] id: CHEBI:57353 name: trans-4-carboxybut-2-enoyl-CoA(5-) def: "Pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "trans-glutaconyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URTLOTISFJPPOU-DEGQQWIJSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15497 is_a: CHEBI:58946 [Term] id: CHEBI:57358 name: 5-hydroxythiophene-2-carbonyl-CoA(5-) def: "Pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-oxidothiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O18P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBINDTXSDBAEW-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15502 [Term] id: CHEBI:57359 name: 2,3-didehydropimeloyl-CoA(5-) def: "Pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-didehydropimeloyl-CoA" RELATED [UniProt:] synonym: "C28H39N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSPXYVUFSDGNY-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15503 is_a: CHEBI:58946 [Term] id: CHEBI:57360 name: pimeloyl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "pimeloyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(7-hydroxy-7-oxoheptanoyl)-CoA(5-)" RELATED [ChEBI:] synonym: "pimelyl-CoA(5-)" RELATED [ChEBI:] synonym: "pimeloyl-CoA pentaanion" RELATED [ChEBI:] synonym: "C28H41N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCRXMTYUZDUGA-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15504 is_a: CHEBI:58946 [Term] id: CHEBI:57362 name: beta-alanyl-CoA(3-) def: "An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA." [] synonym: "3-aminopropionyl-CoA(3-)" RELATED [ChEBI:] synonym: "S-beta-Ala-CoA(3-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ala-CoA(3-)" RELATED [ChEBI:] synonym: "beta-alanyl-CoA trianion" RELATED [ChEBI:] synonym: "S-beta-alanyl-CoA(3-)" RELATED [ChEBI:] synonym: "beta-alanyl-coenzyme A(3-)" RELATED [ChEBI:] synonym: "C24H38N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWSXZUPLIXLGD-IEXPHMLFSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15507 [Term] id: CHEBI:57364 name: 2-succinylbenzoyl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of 2-succinylbenzoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "2-succinylbenzoyl-CoA pentaanion" RELATED [ChEBI:] synonym: "2-succinylbenzoyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOVYFCDODUXLY-HSJNEKGZSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15509 is_a: CHEBI:58946 [Term] id: CHEBI:57365 name: 5-hydroxy-2-furoyl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-oxidofuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDJHMFITFRNMIE-CITAKDKDSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15510 is_a: CHEBI:58946 [Term] id: CHEBI:57366 name: L-3-aminobutanoyl-CoA(3-) def: "An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-aminobutanoyl-coenzyme A(3-)" RELATED [ChEBI:] synonym: "L-3-aminobutanoyl-CoA trianion" RELATED [ChEBI:] synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15512 is_a: CHEBI:58946 [Term] id: CHEBI:58786 name: cis-3,4-didehydroadipoyl-CoA(5-) def: "Pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSXESTVCZRDBA-LNGKRSAJSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49179 is_a: CHEBI:58946 [Term] id: CHEBI:57378 name: glutaryl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "glutaryl-CoA pentaanion" RELATED [ChEBI:] synonym: "4-carboxylatobutanoyl-CoA(5-)" RELATED [ChEBI:] synonym: "glutaryl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYKWLIJQEHRDNH-CKRMAKSASA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15524 is_a: CHEBI:58946 [Term] id: CHEBI:57381 name: itaconyl-CoA(5-) def: "Pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15528 [Term] id: CHEBI:57384 name: malonyl-CoA(5-) def: "Pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYOQGRJFJAKNA-DVVLENMVSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15531 is_a: CHEBI:58946 [Term] id: CHEBI:57388 name: oxalyl-CoA(5-) def: "An acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "oxalyl-CoA pentaanion" RELATED [ChEBI:] synonym: "oxalyl-coenzyme A(5-)" RELATED [ChEBI:] synonym: "C23H31N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXMZFTWJVBUHP-IBOSZNHHSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15535 [Term] id: CHEBI:59916 name: methylmalonyl-CoA(5-) def: "Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "methylmalonyl-CoA" RELATED [UniProt:] synonym: "methylmalonyl-CoA pentaanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16625 is_a: CHEBI:58946 [Term] id: CHEBI:60932 name: (R)-carnitinyl-CoA(3-) def: "An acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups." [] synonym: "(R)-carnitinyl-CoA" RELATED [UniProt:] synonym: "L-carnitinyl-CoA(3-)" RELATED [SUBMITTER:] synonym: "R-carnitinyl-CoA(3-)" RELATED [ChEBI:] synonym: "C28H46N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBRISSLDTUHWKG-PVMHLSDZSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-CARNITINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:41482 [Term] id: CHEBI:60933 name: (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) def: "An acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3." [] synonym: "crotonobetainyl-CoA(3-)" RELATED [ChEBI:] synonym: "(E)-4-(trimethylammonio)but-2-enoyl-CoA trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-CoA" RELATED [UniProt:] synonym: "crotonobetainyl-coenzyme A trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-CoA trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-coenzyme A(3-)" RELATED [ChEBI:] synonym: "C28H44N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAUPBDVHJXXZGW-HXPULJKESA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CROTONOBETAINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61123 [Term] id: CHEBI:61513 name: gamma-butyrobetainyl-CoA(3-) def: "A triply-charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA." [] synonym: "gamma-butyrobetaine-CoA" RELATED [SUBMITTER:] synonym: "gamma-butyrobetainyl-CoA" RELATED [UniProt:] synonym: "gamma-butyrobetainyl-CoA trianion" RELATED [ChEBI:] synonym: "C28H46N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMRRBGWSPTAEJ-SVHODSNWSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:GAMMA-BUTYROBETAINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61517 [Term] id: CHEBI:61378 name: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-) def: "An acyl-CoA oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups." [] synonym: "2-5-triphosphoribosyl-3-dephospho-CoA(6-)" RELATED [SUBMITTER:] synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA" RELATED [UniProt:] synonym: "2'-(5-triphosphonato-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA hexaanion" RELATED [ChEBI:] synonym: "C26H41N7O26P5S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWZJXFBUKDGOX-JIRKQKIOSA-I" RELATED InChIKey [ChEBI:] xref: SUBMITTER:2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:11392 [Term] id: CHEBI:61994 name: sulfoacetyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3." [] synonym: "sulfoacetyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfonatoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoacetyl-CoA" RELATED [UniProt:] synonym: "sulfoacetyl-coenzyme-A" RELATED [ChEBI:] synonym: "sulfoacetyl-CoA pentaanion" RELATED [ChEBI:] synonym: "sulfoacetyl-CoA(5-)" EXACT [ChEBI:] synonym: "sulfoacetyl-coenzyme-A pentaanion" RELATED [ChEBI:] synonym: "C23H33N7O20P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFBBBBRKKCUFRH-GRFIIANRSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:20693281 "PubMed citation" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61992 [Term] id: CHEBI:62047 name: (S)-carnitinyl-CoA(3-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3." [] synonym: "D-carnitinyl-CoA(3-)" RELATED [SUBMITTER:] synonym: "C28H46N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBRISSLDTUHWKG-ZORKKWTOSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:D-CARNITINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:62194 [Term] id: CHEBI:62500 name: methacrylyl-CoA(4-) def: "Tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." [] synonym: "2-methylprop-2-enoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "methacrylyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPALUEYCDZWBOV-NDZSKPAWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:METHACRYLYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:27754 is_a: CHEBI:58946 [Term] id: CHEBI:62548 name: 3-oxodecanoyl-CoA(4-) def: "Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." [] synonym: "3-oxodecanoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVXMAPLHSIKY-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2123 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28528 is_a: CHEBI:58946 [Term] id: CHEBI:62543 name: 3-oxotetradecanoyl-CoA(4-) def: "Tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxotetradecanoyl-CoA" RELATED [UniProt:] synonym: "3-oxomyristoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3-oxo-myristoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "C35H56N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10284 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28726 is_a: CHEBI:58946 [Term] id: CHEBI:62555 name: 3-hydroxyisovaleryl-CoA(4-) def: "An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3." [] synonym: "3-hydroxy-3-methylbutyryl-CoA (4-)" RELATED [SUBMITTER:] synonym: "3-hydroxy-3-methylbutanoyl-CoA (4-)" RELATED [SUBMITTER:] synonym: "3-hydroxy-3-methylbutanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3-hydroxyisovaleryl coenzyme A(4-)" RELATED [ChEBI:] synonym: "3-hydroxyisovaleryl-CoA" RELATED [UniProt:] synonym: "3-hydroxyisovaleryl-CoA (4-)" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyryl-CoA(4-)" RELATED [ChEBI:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEVZKILCBDEOBT-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-HYDROXY-ISOVALERYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:28291 is_a: CHEBI:58946 [Term] id: CHEBI:62989 name: chenodeoxycholoyl-CoA(4-) def: "An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3." [] synonym: "chenodeoxycholoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "chenodeoxycholoyl-CoA" RELATED [UniProt:] synonym: "C45H70N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIWDDMINEZBCTG-RUAADODMSA-J" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10556 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28701 is_a: CHEBI:58946 [Term] id: CHEBI:63255 name: 3-oxo-5,6-dehydrosuberyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3." [] synonym: "3-oxo-5,6-dehydrosuberyl-CoA pentaanion" RELATED [ChEBI:] synonym: "3-oxo-5,6-dehydrosuberyl-CoA" RELATED [UniProt:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:] synonym: "C29H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFFFDKYRRUVOFP-NOQDIWQESA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:63253 [Term] id: CHEBI:58464 name: nucleoside 3',5'-cyclic phosphate anion def: "The conjugate base of a nucleoside 3',5'-cyclic phosphate." [] synonym: "nucleoside 3',5'-cyclic phosphate anions" RELATED [ChEBI:] synonym: "C5H6O5PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18375 is_a: CHEBI:58945 [Term] id: CHEBI:58944 name: dialkyl phosphate anion def: "The conjugate base of a dialkyl phosphate compound" [] synonym: "dialkyl phosphate anions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58436 name: phosphatidyl-L-serine(1-) def: "The conjugate base of a phosphatidyl-L-serine compound." [] synonym: "O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18303 is_a: CHEBI:58944 [Term] id: CHEBI:57262 name: 3-sn-phosphatidyl-L-serine(1-) alt_id: CHEBI:64764 alt_id: CHEBI:64380 def: "A singly-charged anionic phospholipid that is the conjugate base of 1,2-diacyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3." [] synonym: "3-sn-phosphatidyl-L-serine anion" RELATED [ChEBI:] synonym: "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "3-sn-phosphatidyl-L-serine" RELATED [UniProt:] synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine(1-)" RELATED [ChEBI:] synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [ChEBI:] synonym: "1,2-diacyl-sn-glycero-3-phosphoserine" RELATED [SUBMITTER:] synonym: "1,2-diacyl-sn-glycero-3-phosphoserine(1-)" RELATED [ChEBI:] synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:11750 is_a: CHEBI:58944 is_a: CHEBI:62643 [Term] id: CHEBI:58907 name: precursor Z(2-) def: "The dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z." [] synonym: "8-amino-10,12-dioxo-4,4a,6,9,10,11,11a,12-octahydro-5aH-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-12a-id-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROJNDKOWKSXJGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" is_a: CHEBI:58944 relationship: is_conjugate_base_of CHEBI:59648 [Term] id: CHEBI:59648 name: precursor Z(1-) def: "The anion resulting from the removal of the proton from the phosphate group of precursor Z." [] synonym: "cPMP" RELATED [ChEBI:] synonym: "8-amino-10,12-dioxo-4,4a,5a,6,9,10,11,11a,12,12a-decahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "precursor Z" RELATED [UniProt:] synonym: "precursor Z" RELATED [ChEBI:] synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:] synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWFXLXMPGSLEOZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" is_a: CHEBI:58944 relationship: is_conjugate_base_of CHEBI:52994 relationship: is_conjugate_acid_of CHEBI:58907 [Term] id: CHEBI:57896 name: diisopropyl phosphate(1-) def: "The conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3." [] synonym: "bis(propan-2-yl) phosphate" RELATED [ChEBI:] synonym: "diisopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diisopropyl phosphate anion" RELATED [ChEBI:] synonym: "C6H14O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)OP([O-])(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPMZMCZAGFKOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904787 "Beilstein Registry Number" xref: Gmelin:2665681 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16785 is_a: CHEBI:58944 [Term] id: CHEBI:64379 name: 1-acyl-sn-glycero-3-phosphoserine(1-) def: "A singly-charged anionic phospholipid that is the conjugate base of 1-acyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3." [] synonym: "1-acyl-sn-glycero-3-phosphoserine anion" RELATED [ChEBI:] synonym: "1-acyl-sn-glycero-3-phosphoserine" RELATED [UniProt:] synonym: "C7H12NO9PR" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52603 is_a: CHEBI:58944 is_a: CHEBI:62643 [Term] id: CHEBI:57751 name: CDP-acylglycerol(2-) def: "Dianion of a CDP-acylglycerol arising from deprotonation of both phosphate OH groups." [] synonym: "5'-O-{[({[(2R)-3-acetoxy-2-hydroxypropyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-acylglycerol dianion" RELATED [ChEBI:] synonym: "CDP-acylglycerol dianions" RELATED [ChEBI:] synonym: "C13H18N3O14P2R" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16371 [Term] id: CHEBI:57867 name: nucleoside 5'-phosphate dianion def: "The conjugate base of a nucleoside 5'-phosphate." [] synonym: "nucleoside 5'-phosphate dianions" RELATED [ChEBI:] synonym: "C5H7O6PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16701 [Term] id: CHEBI:57570 name: dolichyl diphosphooligosaccharide(2-) def: "The conjugate base of a dolichyl diphosphooligosaccharide." [] synonym: "dolichyl diphosphooligosaccharide(2-)" EXACT [UniProt:] synonym: "C36H61N2O17P2R(C5H8)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:15926 is_a: CHEBI:58945 [Term] id: CHEBI:61934 name: beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H72N2O22P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61895 [Term] id: CHEBI:61935 name: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C48H82N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61898 [Term] id: CHEBI:61937 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "C54H92N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61900 [Term] id: CHEBI:61942 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61901 [Term] id: CHEBI:61943 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H122N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61906 [Term] id: CHEBI:61944 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C78H132N2O52P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61915 [Term] id: CHEBI:61945 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H142N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/p-2/b34-15+,35-17+,36-19-/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLWXJDCXVHBGU-BBBDZQCCSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61919 [Term] id: CHEBI:61946 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C90H152N2O62P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/p-2/b35-15+,36-17+,37-19-/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86?,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJWUBPJLKOKNEN-GSBLQYCUSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61921 [Term] id: CHEBI:61947 name: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C96H162N2O67P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C101H172N2O67P2/c1-35(2)13-9-14-36(3)15-10-16-37(4)17-11-18-38(5)19-12-20-39(6)21-22-147-171(141,142)170-172(143,144)169-91-55(103-41(8)115)67(127)81(51(32-113)157-91)160-90-54(102-40(7)114)66(126)82(50(31-112)156-90)161-97-80(140)85(164-100-89(74(134)62(122)47(28-109)154-100)168-101-88(73(133)61(121)48(29-110)155-101)167-96-79(139)83(63(123)49(30-111)151-96)162-93-75(135)68(128)56(116)42(23-104)148-93)65(125)53(159-97)33-145-92-78(138)84(163-99-87(72(132)60(120)46(27-108)153-99)166-95-77(137)70(130)58(118)44(25-106)150-95)64(124)52(158-92)34-146-98-86(71(131)59(119)45(26-107)152-98)165-94-76(136)69(129)57(117)43(24-105)149-94/h13,15,17,19,39,42-101,104-113,116-140H,9-12,14,16,18,20-34H2,1-8H3,(H,102,114)(H,103,115)(H,141,142)(H,143,144)/p-2/b36-15+,37-17+,38-19-/t39?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91?,92+,93-,94-,95-,96-,97+,98+,99-,100-,101-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMFREIZLXBMAEK-HUSDRQNOSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61925 [Term] id: CHEBI:61948 name: alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C102H172N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/p-2/b37-15+,38-17+,39-19-/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEZCRGFNRYRNO-CHLSTHFWSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61927 [Term] id: CHEBI:61949 name: alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C108H182N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-2/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101?,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWQYTKPSACUUIX-DIKZDDJXSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15997856 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61932 [Term] id: CHEBI:58014 name: 1-alkyl-sn-glycerol 3-phosphate(1-) def: "The conjugate base of a 1-alkyl-sn-glycerol 3-phosphate compound." [] synonym: "1-alkyl-sn-glycerol 3-phosphate anions" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate anion" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:] synonym: "C3H6O6PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17106 [Term] id: CHEBI:57674 name: ceramide 1-phosphate(2-) def: "The dianion formed by deprotonation of both phosphate OH groups in ceramide 1-phosphate." [] synonym: "ceramide 1-phosphate" RELATED [UniProt:] synonym: "C19H35NO6PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16197 is_a: CHEBI:58945 [Term] id: CHEBI:58043 name: nucleoside monophosphate(2-) def: "The dianion of a nucleoside monophosphate: major species at pH 7.3." [] synonym: "nucleoside monophosphate anion" RELATED [ChEBI:] synonym: "nucleoside monophosphate anions" RELATED [ChEBI:] synonym: "a nucleoside monophosphate" RELATED [UniProt:] synonym: "nucleoside monophosphate dianions" RELATED [ChEBI:] synonym: "nucleoside monophosphate dianion" RELATED [ChEBI:] synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17188 [Term] id: CHEBI:58049 name: O-alkylglycerone phosphate(2-) def: "The dianion of an O-alkylglycerone phosphate." [] synonym: "O-alkylglycerone phosphate anion" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate anions" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate dianion" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate dianions" RELATED [ChEBI:] synonym: "C3H4O6PR" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17197 [Term] id: CHEBI:57265 name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-) def: "The conjugate base of a 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound." [] synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H29NO18PR2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:12194 is_a: CHEBI:58945 [Term] id: CHEBI:58332 name: CDP-diacylglycerol(2-) def: "An organophosphate oxoanion arising from deprotonation of both phosphate OH groups of a CDP-diacylglycerol." [] synonym: "a CDP-diacylglycerol" RELATED [UniProt:] synonym: "C14H17N3O15P2R2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17962 is_a: CHEBI:58945 [Term] id: CHEBI:58401 name: 1D-myo-inositol 3-phosphate(2-) def: "The dianion of 1D-myo-inositol 3-phosphate." [] synonym: "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11180720 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18169 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:58404 name: phytyl diphosphate(3-) def: "The trianion of phytyl diphosphate." [] synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl (phosphonatooxy)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPLBNCCPZSWEU-HMMYKYKNSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18187 is_a: CHEBI:58945 [Term] id: CHEBI:58405 name: di-trans,poly-cis-undecaprenyl diphosphate(3-) def: "The trianion of di-trans,poly-cis-undecaprenyl diphosphate." [] synonym: "{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy}phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,octacis-undecaprenyl diphosphate" RELATED [UniProt:] synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-NTDVEAECSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4287838 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18197 is_a: CHEBI:58945 [Term] id: CHEBI:58409 name: alpha-D-mannose 1-phosphate(2-) def: "The dianion of alpha-D-mannose 1-phosphate." [] synonym: "1-O-phosphonato-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-RWOPYEJCSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3911528 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18205 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:58411 name: CoM-S-S-CoB(4-) def: "The tetraanion of CoM-S-S-CoB." [] synonym: "(2S,3S)-3-(phosphonatooxy)-2-({7-[(2-sulfonatoethyl)disulfanyl]heptanoyl}amino)butanoate" RELATED [ChEBI:] synonym: "C13H22NO10PS3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBGQLHXSMIBYLN-PWSUYJOCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18209 is_a: CHEBI:58945 [Term] id: CHEBI:58414 name: 1D-myo-inositol 1,3,4-trisphosphate(6-) def: "The hexaanion of 1D-myo-inositol 1,3,4-trisphosphate." [] synonym: "(1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-H" RELATED InChIKey [ChEBI:] xref: Beilstein:4896056 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18228 is_a: CHEBI:58945 [Term] id: CHEBI:58418 name: di-trans,poly-cis-decaprenyl diphosphate(3-) def: "Trianion of di-trans,poly-cis-decaprenyl diphosphate." [] synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-GPLVPVLESA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18239 is_a: CHEBI:58945 [Term] id: CHEBI:58421 name: 5-amino-6-(5-phosphoribitylamino)uracil(2-) def: "Dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups." [] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-6-(5-phospho-D-ribitylamino)uracil" RELATED [UniProt:] synonym: "C9H15N4O9P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQRINYISXYAZKL-RPDRRWSUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18247 is_a: CHEBI:58945 [Term] id: CHEBI:58426 name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) def: "Dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide." [] synonym: "N-(N-formylglycyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDXLUNDMVKSKHO-ZRTZXPPTSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18272 [Term] id: CHEBI:58427 name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl \{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy\}phosphonate def: "Dianion of N-acetyl-D-glucosaminyldiphosphodolichol." [] synonym: "N-acetyl-D-glucosaminyldiphosphodolichol" RELATED [UniProt:] synonym: "C33H57NO12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSVKTXNITHYTDN-QQFUYBAXSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18278 [Term] id: CHEBI:58429 name: alpha,alpha-trehalose 6-phosphate(2-) def: "Dianion of alpha,alpha-trehalose 6-phosphate." [] synonym: "alpha-D-glucopyranosyl 6-O-phosphonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3744918 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18283 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:58433 name: 1D-myo-inositol 1-phosphate(2-) def: "Dianion of 1D-myo-inositol 1-phosphate." [] synonym: "1D-myo-inositol 1-phosphate dianion" RELATED [ChEBI:] synonym: "1D-myo-inositol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-UOTPTPDRSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-MYO-INOSITOL-1-MONOPHOSPHATE "MetaCyc" xref: PDBeChem:IPD "PDBeChem" relationship: is_conjugate_base_of CHEBI:18297 is_a: CHEBI:58945 [Term] id: CHEBI:58435 name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) def: "Tetraanion of 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide." [] synonym: "1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide tetraanion" RELATED [ChEBI:] synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)-5-[(5-O-phosphonato-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOUSHGMTBIIAHR-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18302 is_a: CHEBI:58945 [Term] id: CHEBI:58437 name: deamido-NAD(2-) def: "Dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N6O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:14105 [Term] id: CHEBI:58444 name: 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol alt_id: CHEBI:64715 def: "An organophosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol" RELATED [UniProt:] synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol(1-)" RELATED [ChEBI:] synonym: "(2S)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "GroPIns" RELATED [SUBMITTER:] synonym: "(2R)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O11P" RELATED FORMULA [ChEBI:] synonym: "C9H18O11P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-541 "MetaCyc" relationship: is_conjugate_base_of CHEBI:18321 is_a: CHEBI:58945 [Term] id: CHEBI:58450 name: adenosine 5'-tetraphosphate(5-) def: "An organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate." [] synonym: "adenosine 5'-tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-tetraphosphate pentaanion" RELATED [ChEBI:] synonym: "C10H12N5O16P4" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWMWAMFHUSTZTA-KQYNXXCUSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18334 is_a: CHEBI:58945 [Term] id: CHEBI:58451 name: pyridoxamine 5'-phosphate(1-) def: "Conjugate base of pyridoxamine 5'-phosphate." [] synonym: "pyridoxamine 5'-phosphate anion" RELATED [ChEBI:] synonym: "[4-(ammoniomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O5P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18335 is_a: CHEBI:58945 [Term] id: CHEBI:58452 name: 4-(phosphonatooxy)-L-threonine(2-) alt_id: CHEBI:59459 def: "Conjugate base of 4-(phosphonooxy)-L-threonine." [] synonym: "4-(phosphonooxy)-L-threonine" RELATED [UniProt:] synonym: "(2S,3S)-2-azaniumyl-3-hydroxy-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18336 is_a: CHEBI:58945 [Term] id: CHEBI:58453 name: 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) alt_id: CHEBI:59551 def: "The dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil." [] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-6-(5-phosphoribosylamino)uracil dianion" RELATED [ChEBI:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-6-(5-phospho-D-ribosylamino)uracil" RELATED [UniProt:] synonym: "C9H13N4O9P" RELATED FORMULA [ChEBI:] synonym: "C9H13N4O9P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZEXYCAGPMYXLX-UMMCILCDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18337 is_a: CHEBI:58945 [Term] id: CHEBI:58457 name: N(1)-(5-phospho-D-ribosyl)glycinamide(1-) def: "Conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide." [] synonym: "N-(ammonioacetyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBQMLSFOUZUIOB-HJZCUYRDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18349 is_a: CHEBI:58945 [Term] id: CHEBI:58462 name: 7,8-dihydroneopterin 3'-triphosphate(4-) def: "Tetraanion of 7,8-dihydroneopterin 3'-triphosphate." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroneopterin 3'-triphosphate tetracation" RELATED [ChEBI:] synonym: "C9H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18372 is_a: CHEBI:58945 [Term] id: CHEBI:58466 name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-) def: "Dianion of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate." [] synonym: "lipid A disaccharide" RELATED [UniProt:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianion" RELATED [ChEBI:] synonym: "C68H127N2O20P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDJGHAAKRKPAV-QDORLFPLSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18380 [Term] id: CHEBI:58467 name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) def: "Dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:] synonym: "C10H13N4O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18381 is_a: CHEBI:58945 [Term] id: CHEBI:58469 name: 1D-myo-inositol 4-phosphate(2-) def: "Dianion of 1D-myo-inositol 4-phosphate." [] synonym: "1D-myo-inositol 4-phosphate dianion" RELATED [ChEBI:] synonym: "1D-myo-inositol 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18384 is_a: CHEBI:58945 [Term] id: CHEBI:58472 name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-) def: "Conjugate base of beta-D-mannosyldiacetylchitobiosyldiphosphodolichol." [] synonym: "C47H80N2O22P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBCFQGXXHOGEH-LSMBNOQWSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18396 [Term] id: CHEBI:58475 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) def: "Dianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:] synonym: "C9H13N4O8P" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6669264 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18406 is_a: CHEBI:58945 [Term] id: CHEBI:58478 name: 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine def: "Conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine." [] synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-formamido-1-iminioethyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCOGCVKOAOZQM-ZRTZXPPTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18413 is_a: CHEBI:58945 [Term] id: CHEBI:58483 name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-) def: "Dianion of 2-C-methyl-D-erythritol 2,4-cyclic diphosphate." [] synonym: "(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-methyl-D-erythritol 2,4-cyclic diphosphate dianion" RELATED [ChEBI:] synonym: "C5H10O9P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFRQRNJMIIUYDI-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9070121 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18425 is_a: CHEBI:58945 [Term] id: CHEBI:58484 name: 1D-myo-inositol 1,2-cyclic phosphate(1-) def: "Anion of 1D-myo-inositol 1,2-cyclic phosphate." [] synonym: "1D-myo-inositol 1,2-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXHMVNXROAUURW-FTYOSCRSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5082175 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18426 is_a: CHEBI:58945 [Term] id: CHEBI:58502 name: adenosylcobinamide phosphate(1-) def: "Conjugate base of adenosylcobinamide phosphate." [] synonym: "C58H83CoN16O14P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQCMBMUJJHSGIF-QMUWONGRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:2481 is_a: CHEBI:58945 [Term] id: CHEBI:58516 name: alpha-D-glucosamine 1-phosphate(1-) def: "Conjugate base of alpha-D-glucosamine 1-phosphate." [] synonym: "2-ammonio-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-QZABAPFNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27625 is_a: CHEBI:58945 [Term] id: CHEBI:58525 name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(4-) def: "Tetraanion of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "5-[(5-O-phosphonato-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphonato-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" RELATED [UniProt:] synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLKFNHOCHNCLII-GHVQHMAVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27735 is_a: CHEBI:58945 [Term] id: CHEBI:58529 name: P(1),P(3)-bis(5'-adenosyl) triphosphate(4-) def: "Trianion of P(1),P(3)-bis(5'-adenosyl) triphosphate." [] synonym: "P(1),P(3)-bis(5'-adenosyl) triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N10O16P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCICUPZZLIQAPA-XPWFQUROSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:9110836 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27775 is_a: CHEBI:58945 [Term] id: CHEBI:58533 name: S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) def: "Dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate." [] synonym: "5-S-methyl-1-O-phosphonato-5-thio-alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTFITTQBRJDSTL-KVTDHHQDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27859 is_a: CHEBI:58945 [Term] id: CHEBI:58534 name: 6-phospho-beta-D-galactoside(2-) def: "Dianionic form of a 6-phospho-beta-D-galactoside." [] synonym: "C6H10O9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:27887 is_a: CHEBI:58945 [Term] id: CHEBI:58541 name: 5-methyldeoxycytidine 5'-diphosphate(3-) def: "Conjugate base of 5-methyldeoxycytidine 5'-(trihydrogen diphosphate)." [] synonym: "2'-deoxy-5-methyl-5'-O-[(phosphonatooxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N3O10P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFOWZBOBJJZAP-XLPZGREQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27964 is_a: CHEBI:58945 [Term] id: CHEBI:58542 name: D-arabino-hex-3-ulose 6-phosphate(2-) def: "Dianion of D-arabino-hex-3-ulose 6-phosphate." [] synonym: "6-O-phosphonato-D-arabino-hex-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZYFNQCWJLIAKE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27973 is_a: CHEBI:58945 [Term] id: CHEBI:58548 name: S-methyl-5-thio-D-ribulose 1-phosphate(2-) def: "Dianion of S-methyl-5-thio-D-ribulose 1-phosphate." [] synonym: "5-S-methyl-1-O-phosphonato-5-thio-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:] synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11409869 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28096 is_a: CHEBI:58945 [Term] id: CHEBI:58553 name: 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(2-) def: "Dianion of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-PGHZQYBFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28151 is_a: CHEBI:58945 [Term] id: CHEBI:58555 name: S-acetylphosphopantotheine(2-) def: "Dianion of S-acetylphosphopantotheine." [] synonym: "N-[2-(acetylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H23N2O8PS" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AJFWMDFTVVFMHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28228 [Term] id: CHEBI:58557 name: N-acetyl-D-mannosamine 6-phosphate(2-) def: "Dianion of N-acetyl-D-mannosamine 6-phosphate." [] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-D-mannose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDSLHWJDSQGPEE-WCTZXXKLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28273 is_a: CHEBI:58945 [Term] id: CHEBI:58560 name: L-alpha-glutamyl phosphate(2-) def: "Dianion of L-alpha-glutamyl phosphate." [] synonym: "(4S)-4-ammonio-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28296 is_a: CHEBI:58945 [Term] id: CHEBI:58563 name: (R)-1-ammoniopropan-2-yl phosphate(1-) def: "An organophosphate oxoanion that has formula C3H9NO4P." [] synonym: "(2R)-1-ammoniopropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9NO4P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C[NH3+])OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28390 is_a: CHEBI:58945 [Term] id: CHEBI:58566 name: D-arabinitol 1-phosphate(2-) def: "Dianion of D-arabinitol 1-phosphate." [] synonym: "D-arabinitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphonato-D-arabinitol" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-UOWFLXDJSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10092856 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28455 is_a: CHEBI:58945 [Term] id: CHEBI:58576 name: 2-deoxy-D-ribofuranose 1-phosphate(2-) def: "Dianion of 2-deoxy-D-ribofuranose 1-phosphate." [] synonym: "2-deoxy-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-1-O-phosphonato-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-ribose 1-phosphate" RELATED [UniProt:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28542 is_a: CHEBI:58945 [Term] id: CHEBI:58579 name: beta-D-fructofuranose 2,6-bisphosphate(4-) def: "Tetraanion of beta-D-fructofuranose 2,6-bisphosphate." [] synonym: "beta-D-fructofuranose 2,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:4213776 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28602 is_a: CHEBI:58945 [Term] id: CHEBI:58582 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) def: "Tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid." [] synonym: "C35H51N7O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHLBZKCGUXHGP-YTNWDHIOSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28639 is_a: CHEBI:58945 [Term] id: CHEBI:58589 name: pyridoxine 5'-phosphate(2-) def: "Dianion of pyridoxine 5'-phosphate." [] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10NO6P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28803 is_a: CHEBI:58945 [Term] id: CHEBI:58592 name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium def: "Conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole." [] synonym: "5-amino-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDACUKOKVHBVHJ-ZRTZXPPTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28843 is_a: CHEBI:58945 [Term] id: CHEBI:58593 name: dCDP(3-) def: "Trianion of 2'-deoxycytosine 5'-diphosphate." [] synonym: "2'-deoxycytosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N3O10P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11523255 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28846 is_a: CHEBI:58945 [Term] id: CHEBI:58595 name: dGDP(2-) def: "Dianion of 2'-deoxyguanosine 5'-diphosphate." [] synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "C10H12N5O10P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIKGWCTVFSRMJU-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11523263 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28862 is_a: CHEBI:58945 [Term] id: CHEBI:58599 name: N'-phosphonatoguanidinoethyl methyl phosphate(2-) def: "Dianion of N'-phosphoguanidinoethyl methyl phosphate." [] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethyl methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11N3O7P2" RELATED FORMULA [ChEBI:] synonym: "COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKVVAASQKFJYKN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28968 [Term] id: CHEBI:58601 name: alpha-D-glucose 1-phosphate(2-) def: "Dianion of alpha-D-glucose 1-phosphate." [] synonym: "alpha-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-VFUOTHLCSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3560164 "Beilstein Registry Number" xref: Gmelin:2228361 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29042 is_a: CHEBI:58945 [Term] id: CHEBI:58602 name: D-mannosyl undecaprenyl phosphate(1-) def: "Conjugate base of D-mannosyl undecaprenyl phosphate." [] synonym: "1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H100O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-HYSPDNIISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29051 is_a: CHEBI:58945 [Term] id: CHEBI:58614 name: 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-) def: "Dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine." [] synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29114 is_a: CHEBI:58945 [Term] id: CHEBI:58622 name: 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) def: "An organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-HZEYQZKKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29739 is_a: CHEBI:58945 [Term] id: CHEBI:58628 name: 5-diphospho-1D-myo-inositol pentakisphosphate(13-) def: "Fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate." [] synonym: "1,2,3,4,6-pentakis-O-phosphonato-1D-myo-inositol 5-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O27P7" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-KXXVROSKSA-A" RELATED InChIKey [ChEBI:] xref: Beilstein:7970764 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:30164 is_a: CHEBI:58945 [Term] id: CHEBI:58635 name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-) def: "Trianion of 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-ATPOGHATSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30939 is_a: CHEBI:58945 [Term] id: CHEBI:57257 name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-) def: "Decaanion of 1L-myo-inositol 1,2,3,4,6-pentakisphosphate." [] synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-QWBQGLJISA-D" RELATED InChIKey [ChEBI:] xref: Beilstein:7685232 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:11369 is_a: CHEBI:58945 [Term] id: CHEBI:57259 name: 2-deoxy-alpha-D-ribose 1-phosphate(2-) def: "Dianion of 2-deoxy-alpha-D-ribose 1-phosphate." [] synonym: "2-deoxy-1-O-phosphonato-alpha-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-VPENINKCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11563 is_a: CHEBI:58945 [Term] id: CHEBI:57267 name: beta-D-fructofuranose 2-phosphate(2-) def: "Dianion of beta-D-fructofuranose 2-phosphate." [] synonym: "beta-D-fructofuranose 2-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12350 is_a: CHEBI:58945 [Term] id: CHEBI:57268 name: beta-L-fucose 1-phosphate(2-) def: "Dianion of beta-L-fucose 1-phosphate." [] synonym: "6-deoxy-beta-L-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-1-O-phosphonato-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "beta-L-fucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-SXUWKVJYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5347486 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:12387 is_a: CHEBI:58945 [Term] id: CHEBI:57269 name: N,N'-diacetylchitobiosyldiphosphonatodolichol(2-) def: "Dianion of N,N'-diacetylchitobiosyldiphosphodolichol." [] synonym: "N,N'-diacetylchitobiosyldiphosphodolichol" RELATED [UniProt:] synonym: "C36H62N2O17P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/p-2/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBRZRKKUHJLMCY-HRUJLXCPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12427 is_a: CHEBI:58945 [Term] id: CHEBI:57279 name: 3-ammonio-2-oxopropyl phosphate(1-) def: "Conjugate base of 3-amino-2-oxopropyl phosphate." [] synonym: "3-azaniumyl-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO5P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQNVODXENYOFK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1449 is_a: CHEBI:58945 [Term] id: CHEBI:57287 name: coenzyme A(4-) def: "Tetraanion of coenzyme A." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "CoA" RELATED [UniProt:] synonym: "C21H32N7O16P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:11604429 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15346 is_a: CHEBI:58945 [Term] id: CHEBI:57290 name: hydroxyacetone phosphate(2-) def: "Dianion of hydroxyacetone phosphate." [] synonym: "2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUDNQQJOVFPCTF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15362 is_a: CHEBI:58945 [Term] id: CHEBI:57293 name: (+)-bornyl diphosphate(3-) def: "Trication of (+)-bornyl diphosphate." [] synonym: "(2S)-bornyl diphosphate" RELATED [UniProt:] synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-ZCUBBSJVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15395 is_a: CHEBI:58945 [Term] id: CHEBI:57310 name: presqualene diphosphate(3-) def: "A triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate." [] synonym: "presqualene diphosphate" RELATED [UniProt:] synonym: "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H49O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATZKAUGGNMSCCY-VYCBRMPGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15442 is_a: CHEBI:58945 [Term] id: CHEBI:58641 name: N,N-dimethylethanolamine phosphate(1-) def: "Conjugate base of N,N-dimethylethanolamine phosphate." [] synonym: "2-(dimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11NO4P" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHVJAAEHMLMOI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31997 is_a: CHEBI:58945 [Term] id: CHEBI:58674 name: D-fructofuranose 1-phosphate(2-) def: "Dianion of D-fructofuranose 1-phosphate." [] synonym: "D-fructofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphonato-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKKZBWRNHGJEZ-VRPWFDPXSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:37515 [Term] id: CHEBI:58675 name: O-phosphonato-L-threonine(2-) def: "Dianion of O-phospho-L-threonine." [] synonym: "(2S,3R)-2-azaniumyl-3-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO6P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:37525 [Term] id: CHEBI:61977 name: O-phosphonato-L-threonine(2-) residue def: "An alpha-amino-acid residue anion derived from O-phosphonato-L-threonine(2-)." [] synonym: "O-phosphothreonine residue" RELATED [UniProt:] synonym: "C4H7NO5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_substituent_group_from CHEBI:58675 relationship: is_conjugate_base_of CHEBI:61971 [Term] id: CHEBI:58680 name: O-phosphonatooxy-D-serine(2-) def: "Dianion of O-phospho-D-serine." [] synonym: "(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37713 is_a: CHEBI:58945 [Term] id: CHEBI:58681 name: 5-phospho-beta-D-ribosylaminium(1-) def: "Conjugate base of 5-phospho-beta-D-ribosylamine." [] synonym: "5-O-phosphonato-beta-D-ribofuranosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37737 is_a: CHEBI:58945 [Term] id: CHEBI:58694 name: D-tagatofuranose 1,6-bisphosphate(4-) def: "Tetraanion of D-tagatofuranose 1,6-bisphosphate." [] synonym: "D-tagatofuranose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphonato-D-tagatofuranose" RELATED [IUPAC:] synonym: "D-tagatose 1,6-bisphosphate" RELATED [UniProt:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:6182446 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:4250 is_a: CHEBI:58945 [Term] id: CHEBI:58695 name: D-tagatofuranose 6-phosphate(2-) def: "Dianion of D-tagatofuranose 6-phosphate." [] synonym: "D-tagatofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4909408 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:4251 is_a: CHEBI:58945 [Term] id: CHEBI:58698 name: molybdopterin(3-) def: "The trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3." [] synonym: "molybdopterin" RELATED [UniProt:] synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O6PS2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEUEJRPDGMIMY-IFQPEPLCSA-K" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-4 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:44074 [Term] id: CHEBI:57328 name: 3'-dephospho-CoA(2-) def: "Dianion of 3'-dephospho-CoA." [] synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H33N7O13P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15468 [Term] id: CHEBI:58712 name: lipid A(4-) def: "Tetraanion of lipid A arising from deprotonation of both phosphate functions." [] synonym: "lipid A" RELATED [UniProt:] synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C94H174N2O25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZQKNULLWNGMCW-PWQABINMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47040 is_a: CHEBI:58945 [Term] id: CHEBI:58714 name: beta-L-Ara4N-lipid A(2-) def: "Dianion of beta-L-Ara4N-lipid A arising from deprotonation of both phosphate functions and protonation of the amino group." [] synonym: "4-O-(4-amino-4-deoxy-beta-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C99H185N3O28P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)O[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/p-2/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMFWPVNDZMQXAY-ZHOUPIGSSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47763 is_a: CHEBI:58945 [Term] id: CHEBI:58725 name: 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) def: "Conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate." [] synonym: "2-azaniumyl-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "2-azaniumyl-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-IVMDWMLBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47987 is_a: CHEBI:58945 [Term] id: CHEBI:58730 name: 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) def: "Trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions." [] synonym: "N-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHLXDWGVSYMXPL-XVFCMESISA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11853632 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:48000 is_a: CHEBI:58945 [Term] id: CHEBI:58747 name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) def: "Decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions." [] synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis(phosphate)" RELATED [ChEBI:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-UOTPTPDRSA-D" RELATED InChIKey [ChEBI:] xref: Beilstein:8035380 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:48405 [Term] id: CHEBI:58754 name: pGpG(3-) def: "Trianion of 5'-phosphoguanylyl(3'->5')guanosine." [] synonym: "C20H23N10O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHOHLFQOXAZHX-MHARETSRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48622 is_a: CHEBI:58945 [Term] id: CHEBI:58755 name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-) def: "Trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine." [] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJBCXPZQHYEFSH-DDZDIQEBSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48740 is_a: CHEBI:58945 [Term] id: CHEBI:58756 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) def: "Trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate." [] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-QIRCYJPOSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3574726 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:48861 [Term] id: CHEBI:58762 name: 7,8-dihydroneopterin 3'-phosphate(2-) def: "Dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48954 is_a: CHEBI:58945 [Term] id: CHEBI:58779 name: CDP-choline(1-) def: "Conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function." [] synonym: "5'-O-[({[2-(trimethylazaniumyl)ethoxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4170622 "Beilstein Registry Number" xref: ChEMBL:1196930 "ChEMBL COMPOUND" relationship: is_conjugate_base_of CHEBI:49086 is_a: CHEBI:58945 [Term] id: CHEBI:57417 name: 2,3-dihydroxybenzoyl 5'-adenylate(1-) def: "Conjugate base of 2,3-dihydroxybenzoyl 5'-adenylate." [] synonym: "5'-O-{[(2,3-dihydroxybenzoyl)oxy]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N5O10P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULPVJDOMCRTJSN-RVXWVPLUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15572 is_a: CHEBI:58945 [Term] id: CHEBI:59545 name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) def: "The dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:] synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:] synonym: "APy(2-)" RELATED [ChEBI:] synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:38338 is_a: CHEBI:38337 is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:59546 [Term] id: CHEBI:57258 name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) alt_id: CHEBI:59548 def: "The dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [IUPAC:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "FAPy" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "C10H14N5O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:38338 is_a: CHEBI:38337 is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:24079 relationship: is_conjugate_base_of CHEBI:11515 is_a: CHEBI:58945 [Term] id: CHEBI:58830 name: (2S)-2-hydroxy-3-oxobutyl phosphate(2-) def: "The dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate." [] synonym: "(2S)-2-hydroxy-3-oxobutyl phosphate" RELATED [UniProt:] synonym: "(2S)-2-hydroxy-3-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-4-(phosphonatooxy)butan-2-one" RELATED [ChEBI:] synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate(2-)" RELATED [ChEBI:] synonym: "C4H7O6P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11408093 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50608 is_a: CHEBI:58945 [Term] id: CHEBI:58121 name: D-ribulose 5-phosphate(2-) def: "The dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate." [] synonym: "5-O-phosphonato-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5752092 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17363 is_a: CHEBI:58945 [Term] id: CHEBI:58890 name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) def: "The dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:] synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:] synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52402 is_a: CHEBI:58945 is_a: CHEBI:38338 is_a: CHEBI:38337 is_a: CHEBI:21731 is_a: CHEBI:26554 [Term] id: CHEBI:37565 name: GTP(4-) def: "The tetra-anion resulting from the removal of all four protons from the triphosphate group of guanosine 5'-triphosphate." [] synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "GTP" RELATED [UniProt:] synonym: "gtp" RELATED [ChEBI:] synonym: "C10H12N5O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:5211792 "Beilstein Registry Number" xref: Gmelin:1264613 "Gmelin Registry Number" is_a: CHEBI:37121 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:57600 [Term] id: CHEBI:59505 name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-) alt_id: CHEBI:58829 def: "Dianion of 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate." [] synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate" RELATED [UniProt:] synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:] synonym: "[H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIEMFVNCENFBSD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50605 is_a: CHEBI:58945 [Term] id: CHEBI:58805 name: c-di-GMP(2-) def: "Dianion of cyclic di-3',5'-guanylic acid." [] synonym: "cyclic di-3',5'-guanylate" RELATED [ChEBI:] synonym: "cyclic di-3',5'-guanylate dianion" RELATED [ChEBI:] synonym: "C20H22N10O14P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKFDLKSEZWEFGL-MHARETSRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9981635 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:49537 [Term] id: CHEBI:58819 name: (R,R)-chrysanthemyl diphosphate(3-) def: "Trianion of (R,R)-chrysanthemyl diphosphate." [] synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "({[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl phosphonato}oxy)phosphonate" RELATED [ChEBI:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-RKDXNWHRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50273 is_a: CHEBI:58945 [Term] id: CHEBI:58820 name: lavandulyl diphosphate(3-) def: "Trianion of lavandulyl diphosphate." [] synonym: "({[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl] phosphonato}oxy)phosphonate" RELATED [ChEBI:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(COP([O-])(=O)OP([O-])([O-])=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50284 is_a: CHEBI:58945 [Term] id: CHEBI:58821 name: terpentedienyl diphosphate(3-) def: "Trianion of terpentedienyl diphosphate." [] synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRXYMJDDAXEN-LENLPTBCSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50303 is_a: CHEBI:58945 [Term] id: CHEBI:58822 name: tuberculosinyl diphosphate(3-) def: "A organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate." [] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "{[(2E)-5-[(1R,2S,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl phosphonato]oxy}phosphonate" RELATED [ChEBI:] synonym: "tuberculosinyl diphosphate" RELATED [UniProt:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSHPRCHMGHBGC-AHKHSGQUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50388 is_a: CHEBI:58945 [Term] id: CHEBI:58826 name: N-acetyl-beta-D-glucosamine 6-phosphate(2-) def: "Dianion of N-acetyl-beta-D-glucosamine 6-phosphate." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-FMDGEEDCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50565 is_a: CHEBI:58945 [Term] id: CHEBI:58828 name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) def: "Dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate." [] synonym: "5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione" RELATED [ChEBI:] synonym: "5-(methylsulfanyl)-2,3-dioxopentyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11409870 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50604 is_a: CHEBI:58945 [Term] id: CHEBI:58837 name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-) def: "Dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate." [] synonym: "(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H71O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-MVFIEKMPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50725 is_a: CHEBI:58945 [Term] id: CHEBI:58838 name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-) def: "Dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol." [] synonym: "5'-O-{[({[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H83N3O13P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCAZOLWWPLSROK-DXHGDTBASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50726 is_a: CHEBI:58945 [Term] id: CHEBI:58854 name: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-) def: "conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate arising from deprotonation of the phosphate OH." [] synonym: "(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-1,3,2-dioxaphospholan-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-2-oxo-1,3,2lambda(5)-dioxaphospholan-2-olate" RELATED [ChEBI:] synonym: "C9H11N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDMVWOCXHMTPE-XINAWCOVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50972 is_a: CHEBI:58945 [Term] id: CHEBI:58860 name: hydroxypyruvaldehyde phosphate(2-) def: "Dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups." [] synonym: "2,3-dioxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-3-(phosphonatooxy)propanal" RELATED [ChEBI:] synonym: "hydroxypyruvaldehyde phosphate" RELATED [UniProt:] synonym: "C3H3O6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NZAAQWRNVFEKME-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1874111 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:51283 is_a: CHEBI:58945 [Term] id: CHEBI:58861 name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-) def: "Dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups." [] synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate" RELATED [UniProt:] synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-6-O-phosphonato-D-threo-hexo-2,5-diulose" RELATED [IUPAC:] synonym: "(3S,4S)-3,4-dihydroxy-1-(phosphonatooxy)hexane-2,5-dione" RELATED [ChEBI:] synonym: "C6H9O8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBUYIELOLLPBOC-PHDIDXHHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51284 is_a: CHEBI:58945 [Term] id: CHEBI:58866 name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-) def: "Dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "(1S,2R)-1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12NO6P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-MNOVXSKESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51793 is_a: CHEBI:58945 [Term] id: CHEBI:58870 name: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-) def: "Dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate" RELATED [UniProt:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJTTXANTBQDXME-VJRJJCRKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51834 is_a: CHEBI:58945 [Term] id: CHEBI:57458 name: (S)-NADHX(1-) def: "The anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety." [] synonym: "(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide(1-)" RELATED [ChEBI:] synonym: "(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide anion" RELATED [ChEBI:] synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30N7O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_acid_of CHEBI:64074 relationship: is_conjugate_base_of CHEBI:44236 [Term] id: CHEBI:57464 name: 5'-xanthylate(2-) def: "Dianion of 5'-xanthylic acid arising from deprotonation of both phosphate OH groups." [] synonym: "5'-xanthylate dianion" RELATED [ChEBI:] synonym: "5'-O-phosphonatoxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N4O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11352170 "Beilstein Registry Number" xref: Gmelin:1082168 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15652 is_a: CHEBI:58945 [Term] id: CHEBI:57478 name: maltose 6'-phosphate(2-) def: "Dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "4-O-(6-O-phosphonato-alpha-D-glucopyranosyl)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "maltose 6'-phosphate dianion" RELATED [ChEBI:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-ASMJPISFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15703 is_a: CHEBI:58945 [Term] id: CHEBI:59724 name: ribonucleoside triphosphate oxoanion def: "An organophosphate anion resulting from deprotonation of at least one of the acidic hydroxy groups from the triphosphate moiety of a nucleoside triphosphate." [] synonym: "ribonucleoside triphosphate anion" RELATED [ChEBI:] synonym: "ribonucleoside triphosphate anions" RELATED [ChEBI:] synonym: "ribonucleoside triphosphate oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:57481 name: UTP(3-) def: "Trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety." [] synonym: "UTP (3-)" RELATED [UniProt:] synonym: "UTP trianion" RELATED [ChEBI:] synonym: "C9H12N2O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3807363 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15713 is_a: CHEBI:59724 [Term] id: CHEBI:46398 name: UTP(4-) alt_id: CHEBI:46397 alt_id: CHEBI:37567 def: "Tetraanion of UTP arising from deprotonation of all four OH groups from the triphosphate moiety." [] synonym: "UTP" RELATED [UniProt:] synonym: "URIDINE 5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "utp" RELATED [ChEBI:] synonym: "C9H11N2O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-J" RELATED InChIKey [ChEBI:] xref: PDBeChem:UTP "PDBeChem" xref: Gmelin:336589 "Gmelin Registry Number" xref: Beilstein:5204708 "Beilstein Registry Number" is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:15713 [Term] id: CHEBI:58104 name: nucleoside triphosphate(3-) def: "Trianion of nucleoside triphosphate arising from deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3." [] synonym: "nucleoside triphosphate trianion" RELATED [ChEBI:] synonym: "NTP(3-)" RELATED [ChEBI:] synonym: "ribonucleoside triphosphate(3-)" RELATED [ChEBI:] synonym: "NTP" RELATED [UniProt:] synonym: "NTP trianion" RELATED [ChEBI:] synonym: "ribonucleoside triphosphate trianion" RELATED [ChEBI:] synonym: "C5H9O13P3R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17326 is_a: CHEBI:59724 relationship: is_conjugate_acid_of CHEBI:61557 [Term] id: CHEBI:57614 name: ITP(3-) def: "Trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate." [] synonym: "inosine triphosphate trianion" RELATED [ChEBI:] synonym: "inosine 5'-triphosphate" RELATED [ChEBI:] synonym: "inosine 5'-triphosphate trianion" RELATED [ChEBI:] synonym: "inosine triphosphate" RELATED [ChEBI:] synonym: "inosine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ITP trianion" RELATED [ChEBI:] synonym: "inosine triphosphate(3-)" RELATED [ChEBI:] synonym: "C10H12N4O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4344695 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16039 is_a: CHEBI:59724 [Term] id: CHEBI:59885 name: XTP(3-) def: "Trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups." [] synonym: "XTP trianion" RELATED [ChEBI:] synonym: "xanthosine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "5'-OO-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "xanthosine 5' triphosphate(3-)" RELATED [SUBMITTER:] synonym: "C10H12N4O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:53012 is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:10049 relationship: is_conjugate_acid_of CHEBI:61314 [Term] id: CHEBI:60028 name: guanosine 3'-diphosphate 5'-triphosphate(6-) def: "Hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3." [] synonym: "guanosine 3'-diphosphate 5'-triphosphate hexaanion" RELATED [ChEBI:] synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-3'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "guanosine 3'-diphosphate 5'-triphosphate" RELATED [UniProt:] synonym: "C10H12N5O20P5" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPMACXZAITQAX-UUOKFMHZSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:16690 [Term] id: CHEBI:57299 name: ATP(3-) def: "Trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups." [] synonym: "ATP(3-)" EXACT [UniProt:] synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:9535056 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15422 is_a: CHEBI:37096 relationship: is_conjugate_acid_of CHEBI:30616 is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:237958 [Term] id: CHEBI:57783 name: NADPH(4-) def: "Tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3." [] synonym: "NADPH tetraanion" RELATED [ChEBI:] synonym: "NADPH" RELATED [UniProt:] synonym: "2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N7O17P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACFIXJIJDZMPPO-NNYOXOHSSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:10411862 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16474 is_a: CHEBI:59724 [Term] id: CHEBI:64076 name: (S)-NADPHX(4-) def: "A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3." [] synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate" RELATED [UniProt:] synonym: "C21H28N7O18P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKXTJUOKARGIY-VPHRTNKSSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21994945 "PubMed citation" xref: MetaCyc:CPD0-2474 "MetaCyc" is_a: CHEBI:59737 relationship: has_functional_parent CHEBI:57783 relationship: is_conjugate_base_of CHEBI:64084 [Term] id: CHEBI:58231 name: CTP(3-) def: "A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3." [] synonym: "cytidine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "CTP(3-)" EXACT [UniProt:] synonym: "CTP trianion" RELATED [ChEBI:] synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-triphosphate trianion" RELATED [ChEBI:] synonym: "cytidine 5'-triphosphate" RELATED [ChEBI:] synonym: "C9H13N3O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17677 is_a: CHEBI:59724 [Term] id: CHEBI:61314 name: XTP(4-) def: "A ribonucleoside triphosphate oxoanion that is the tetraanion of xanthosine 5'-triphosphate arising from global deprotonation of the triphosphate OH groups." [] synonym: "xanthosine 5' triphosphate (4-)" RELATED [SUBMITTER:] synonym: "XTP" RELATED [UniProt:] synonym: "XTP tetraanion" RELATED [SUBMITTER:] synonym: "C10H11N4O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:XTP "MetaCyc" is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:59885 [Term] id: CHEBI:61402 name: ITP(4-) def: "A ribonucleoside triphosphate oxoanion that is the tetraanion of inosine 5'-triphosphate, arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3." [] synonym: "inosine triphosphate(4-)" RELATED [SUBMITTER:] synonym: "inosine 5'-triphosphate" RELATED [SUBMITTER:] synonym: "ITP" RELATED [UniProt:] synonym: "inosine 5'-triphosphate tetraanion" RELATED [ChEBI:] synonym: "ITP tetraanion" RELATED [ChEBI:] synonym: "C10H11N4O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:ITP "MetaCyc" xref: Reaxys:5209456 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:16039 is_a: CHEBI:59724 [Term] id: CHEBI:61557 name: nucleoside triphosphate(4-) def: "A ribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate group of any nucleoside triphosphate." [] synonym: "nucleoside triphosphate tetraanion" RELATED [ChEBI:] synonym: "NTP tetraanion" RELATED [ChEBI:] synonym: "NTP(4-)" RELATED [SUBMITTER:] synonym: "C5H8O13P3R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:59724 relationship: is_conjugate_base_of CHEBI:58104 [Term] id: CHEBI:57483 name: sedoheptulose 7-phosphate(2-) def: "Dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate." [] synonym: "D-altro-hept-2-ulose 7-phosphate(2-)" RELATED [ChEBI:] synonym: "7-O-phosphonato-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDTUMPKOJBQPKX-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5106241 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15721 is_a: CHEBI:58945 [Term] id: CHEBI:57497 name: dolichyl diphosphate(3-) def: "An organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphononatoxy)phosphonato]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichyl diphosphate trianion" RELATED [ChEBI:] synonym: "C20H35O7P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=MXGLYEVGJRXBTP-QOLULZROSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15750 [Term] id: CHEBI:57502 name: nicotinate D-ribonucleotide(2-) def: "Dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "nicotinate beta-D-ribonucleotide" RELATED [UniProt:] synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" RELATED [ChEBI:] synonym: "nicotinate D-ribonucleotide dianion" RELATED [ChEBI:] synonym: "C11H12NO9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOUIQRNQJGXQDC-ZYUZMQFOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15763 is_a: CHEBI:58945 [Term] id: CHEBI:57508 name: D-erythritol 4-phosphate(2-) def: "Dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "(2S,3R)-4-(phosphonatooxy)butane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythritol 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythritol" RELATED [IUPAC:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRDCEYBRRFPBMZ-IUYQGCFVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15770 is_a: CHEBI:58945 [Term] id: CHEBI:57513 name: N-acetyl-D-glucosamine 6-phosphate(2-) def: "Dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "N-acetyl-D-glucosamine 6-phosphate" RELATED [UniProt:] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-glucosamine 6-phosphate dianion" RELATED [ChEBI:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5355763 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15784 is_a: CHEBI:58945 [Term] id: CHEBI:57517 name: D-alanyl-L-alanyl poly(glycerol phosphate)(1-) def: "The conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3." [] synonym: "D-alanyl-L-alanyl poly(glycerol phosphate) anion" RELATED [ChEBI:] synonym: "HO(C9H17N2O7P)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLRFGHAQSWKGO-QYNIQEEDSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15798 [Term] id: CHEBI:57521 name: beta-L-arabinose 1-phosphate(2-) def: "Dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "beta-L-arabinose 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphonato-beta-L-arabinopyranose" RELATED [ChEBI:] synonym: "beta-L-arabinopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15807 is_a: CHEBI:58945 [Term] id: CHEBI:57523 name: dolichyl D-mannosyl phosphate(1-) def: "Conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate." [] synonym: "dolichyl D-mannosyl phosphate" RELATED [UniProt:] synonym: "dolichyl D-mannosyl phosphate anion" RELATED [ChEBI:] synonym: "alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphinatooxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H46O9P(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-JJMCDSPESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15809 is_a: CHEBI:58945 [Term] id: CHEBI:57524 name: O-phosphonato-L-serine(2-) def: "A dianionic form of O-phospho-L-serine having anionic phosphate and carboxy functions and a protonated amino group." [] synonym: "(2S)-2-ammonio-3-(phosphonatooxy)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15811 is_a: CHEBI:58945 [Term] id: CHEBI:57525 name: dolichyl beta-D-glucosyl phosphate(1-) def: "Conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate." [] synonym: "dolichyl beta-D-glucosyl phosphate" RELATED [UniProt:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphinatooxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H46O9P(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-DVDHLLHCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15812 is_a: CHEBI:58945 [Term] id: CHEBI:57526 name: N(6)-(dimethylallyl)adenosine 5'-phosphate(2-) def: "Dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "N-(3-methylbut-2-en-1-yl)-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(dimethylallyl)adenosine 5'-phosphate dianion" RELATED [ChEBI:] synonym: "C15H20N5O7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUISZFLWBAPRBR-SDBHATRESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15819 [Term] id: CHEBI:57533 name: geranylgeranyl diphosphate(3-) def: "Trianion of geranylgeranyl diphosphate arising from deprotonation of the three acidic OH groups of the diphosphate." [] synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "geranylgeranyl diphosphate" RELATED [UniProt:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15831 is_a: CHEBI:58945 [Term] id: CHEBI:57535 name: 4-phosphonato-L-aspartic acid(2-) def: "Dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen." [] synonym: "(2S)-2-ammonio-4-oxo-4-(phosphonatooxy)butanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15836 is_a: CHEBI:58945 [Term] id: CHEBI:57537 name: N-acylneuraminate 9-phosphate(3-) def: "Dianion of an N-acylneuraminic acid 9-phosphate arising from deprotonation of the acidic OH groups of the carboxylic acid and phosphate functions." [] synonym: "N-acylneuraminate 9-phosphate" RELATED [UniProt:] synonym: "N-acylneuraminate 9-phosphate trianion" RELATED [ChEBI:] synonym: "N-acylneuraminic acid 9-phosphate dianion" RELATED [ChEBI:] synonym: "C10H14NO12PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15840 [Term] id: CHEBI:58926 name: L-tagatofuranose 6-phosphate(2-) def: "Dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "L-tagatofuranose 6-phosphate dianion" RELATED [ChEBI:] synonym: "L-tagatofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-JMSAOHGTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:6307 is_a: CHEBI:58945 [Term] id: CHEBI:58933 name: propanoyl phosphate(2-) def: "Dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "propanoyl phosphate dianion" RELATED [ChEBI:] synonym: "propanoyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "propanoyl phosphate" RELATED [UniProt:] synonym: "(propanoyloxy)phosphonate(2-)" RELATED [ChEBI:] synonym: "C3H5O5P" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FMNMEQSRDWIBFO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3665757 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:8478 is_a: CHEBI:58945 [Term] id: CHEBI:58937 name: thiamine(1+) diphosphate(3-) def: "Dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate." [] synonym: "thiamine diphosphate dianion" RELATED [ChEBI:] synonym: "thiamine diphosphate" RELATED [UniProt:] synonym: "thiamine diphosphate(2-)" RELATED [ChEBI:] synonym: "C12H16N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:907009 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:9532 is_a: CHEBI:58945 [Term] id: CHEBI:58938 name: thiamine(1+) triphosphate(4-) def: "Trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate." [] synonym: "thiamine triphosphate trianion" RELATED [ChEBI:] synonym: "thiamine triphosphate(3-)" RELATED [ChEBI:] synonym: "C12H16N4O10P3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:9534 is_a: CHEBI:58945 [Term] id: CHEBI:58939 name: 2-(1-hydroxyethyl)thiamine diphosphate(2-) def: "Dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate." [] synonym: "2-(1-hydroxyethyl)thiamine diphosphate dianion" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1-hydroxyethyl)thiamine(1+) diphosphate(3-)" RELATED [ChEBI:] synonym: "C14H20N4O8P2S" RELATED FORMULA [ChEBI:] synonym: "CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1660928 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:978 is_a: CHEBI:58945 [Term] id: CHEBI:58892 name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-) def: "Dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate." [] synonym: "1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate dianion" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphate" RELATED [IUPAC:] synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHTTVMDQGBOCME-DNSWDBFXSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52443 is_a: CHEBI:58945 [Term] id: CHEBI:58895 name: 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) def: "Trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole trianion" RELATED [ChEBI:] synonym: "4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" RELATED [UniProt:] synonym: "4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:] synonym: "CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PQMCQNOVNFNPFJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52564 is_a: CHEBI:58945 [Term] id: CHEBI:62899 name: (R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) def: "The organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3." [] synonym: "cThz*-P" RELATED [SUBMITTER:] synonym: "(2R,5Z)-4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,Z)- 2-(2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate" RELATED [UniProt:] synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:] synonym: "CC1=N[C@H](SC\\1=C/COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQMCQNOVNFNPFJ-HYIMLASBSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21534620 "PubMed citation" is_a: CHEBI:58895 is_a: CHEBI:58945 [Term] id: CHEBI:58898 name: 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-) def: "Dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group." [] synonym: "2-ammonio-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12NO9P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OABFYXXSGQYCAM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52669 is_a: CHEBI:58945 [Term] id: CHEBI:59737 name: nucleotide-sugar oxoanion def: "Any nucleotide-sugar in which one or more of the diphosphate OH groups has been deprotonated." [] synonym: "nucleotide-sugar oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58439 name: UDP-D-galactose(2-) def: "Dianion of UDP-D-galactose." [] synonym: "UDP-D-galactose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-LNYDKVEPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8529445 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18307 is_a: CHEBI:59737 [Term] id: CHEBI:58424 name: 1-(5-phospho-D-ribosyl)-ATP(6-) alt_id: CHEBI:59460 def: "Hexaanion of 1-(5-phospho-D-ribosyl)-ATP." [] synonym: "1-(5-phospho-D-ribosyl)-ATP" RELATED [UniProt:] synonym: "C15H19N5O20P4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKNHJBVBFHDXGR-MRUDJCSFSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18263 is_a: CHEBI:59737 [Term] id: CHEBI:58423 name: UDP-D-galactofuranose(2-) def: "Dianion of UDP-D-galactofuranose." [] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLQOXLUCGXKHS-MKTQLATLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18251 is_a: CHEBI:59737 [Term] id: CHEBI:58578 name: UDP-N-acetyl-D-mannosaminouronate(3-) def: "Trianion of UDP-N-acetyl-D-mannosaminouronic acid." [] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-XHUKORKBSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5218686 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28581 is_a: CHEBI:59737 [Term] id: CHEBI:58551 name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine(2-) def: "Dication of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine." [] synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H51N3O19P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-VCEDRBFZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28131 is_a: CHEBI:59737 [Term] id: CHEBI:58753 name: ADP-D-ribose 1''-phosphate(4-) def: "Tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions." [] synonym: "adenosine 5'-[3-(1-O-phosphonato-alpha-D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUNFRFHBHMFVPH-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48584 is_a: CHEBI:59737 [Term] id: CHEBI:58746 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate def: "Trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions." [] synonym: "C19H25N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-ZVWGYSLJSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48403 is_a: CHEBI:59737 [Term] id: CHEBI:58708 name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group." [] synonym: "UDP-4-amino-4-deoxy-beta-L-arabinose" RELATED [UniProt:] synonym: "uridine 5'-[3-(4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N3O15P2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBAKYBSWHQNMQ-IAZOVDBXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47025 is_a: CHEBI:59737 [Term] id: CHEBI:58673 name: ADP-D-ribose 2'-phosphate(4-) def: "Tetraanion of ADP-D-ribose 2'-phosphate." [] synonym: "2'-phosphonatoadenosine 5'-[3-(D-ribofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLIMYIUOUURJ-TYASJMOZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37463 is_a: CHEBI:59737 [Term] id: CHEBI:58660 name: CDP-D-glucose(2-) def: "Dianion of CDP-D-glucose." [] synonym: "cytidine 5'-[3-(D-glucopyranosyl)diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPHZDRCVSLMCF-RDKQLNKOSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8377192 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35242 is_a: CHEBI:59737 [Term] id: CHEBI:57275 name: dTDP-D-galactose(2-) def: "Dianion of dTDP-D-galactose." [] synonym: "thymidine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-VXZFDXESSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:14086 is_a: CHEBI:59737 [Term] id: CHEBI:57273 name: GDP-beta-L-fucose(2-) def: "Dianion of GDP-beta-L-fucose." [] synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-VJDKUWHASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9178112 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:13332 is_a: CHEBI:59737 [Term] id: CHEBI:58745 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate def: "Trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions." [] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate" EXACT [UniProt:] synonym: "C19H25N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-LTMKHLKMSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:18621892 "PubMed citation" xref: Beilstein:11962414 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:48402 is_a: CHEBI:59737 [Term] id: CHEBI:58710 name: UDP-beta-L-threo-pentopyranos-4-ulose(2-) def: "Dianion of UDP-beta-L-threo-pentopyranos-4-ulose arising from deprotonation of the diphosphate function." [] synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URJZIQLTPCJVMW-QNSCKLTRSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47028 is_a: CHEBI:59737 [Term] id: CHEBI:58709 name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-) def: "Dianion of UDP-4-deoxy-4-formamido-beta-L-arabinopyranose arising from deprotonation of the diphosphate function." [] synonym: "UDP-4-deoxy-4-formamido-beta-L-arabinose" RELATED [UniProt:] synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N3O16P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGYFHZBDXXNYAX-RTXATJJPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47027 is_a: CHEBI:59737 [Term] id: CHEBI:57527 name: GDP-alpha-D-mannose(2-) def: "Conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "GDP-alpha-D-mannose dianion" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6630718 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15820 is_a: CHEBI:59737 [Term] id: CHEBI:57494 name: dTDP-4-dehydro-6-deoxy-L-mannose(2-) def: "Dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-WPTIAVDBSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15744 is_a: CHEBI:59737 [Term] id: CHEBI:57510 name: dTDP-6-deoxy-beta-L-mannose(2-) def: "Dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-6-deoxy-beta-L-mannose dianion" RELATED [ChEBI:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-CGAXJHMRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4078636 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15774 is_a: CHEBI:59737 [Term] id: CHEBI:57477 name: dTDP-glucose(2-) def: "Dianion of dTDP-glucose arising from deprotonation of both OH groups of the diphosphate." [] synonym: "dTDP-glucose dianion" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-URARBOGNSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7403915 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15700 is_a: CHEBI:59737 [Term] id: CHEBI:58885 name: UDP-alpha-D-glucose(2-) def: "Dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety." [] synonym: "uridine 5'-[3-alpha-D-glucopyranosyl diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-JZMIEXBBSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3827329 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:52249 is_a: CHEBI:59737 [Term] id: CHEBI:57564 name: ADP-L-glycero-D-manno-heptose(2-) def: "Dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "ADP-L-glycero-D-manno-heptose dianion" RELATED [ChEBI:] synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-XRLZOAFQSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:15915 [Term] id: CHEBI:57572 name: UDP-D-apiose(2-) def: "Dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate." [] synonym: "UDP-D-apiose dianion" RELATED [ChEBI:] synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVORCSTSYHSPN-NJYNAKMISA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:15933 [Term] id: CHEBI:57582 name: dTDP-4-amino-4,6-dideoxy-D-glucose(1-) def: "Conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring." [] synonym: "thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose anion" RELATED [ChEBI:] synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-OZZQZGJZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15952 is_a: CHEBI:59737 [Term] id: CHEBI:57596 name: dTDP-4-amino-4,6-dideoxy-D-galactose(1-) def: "Conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring." [] synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose anion" RELATED [ChEBI:] synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose" RELATED [UniProt:] synonym: "thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-WDQPOOCWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15972 is_a: CHEBI:59737 [Term] id: CHEBI:59825 name: CMP-3-deoxy-D-manno-octulosonate(2-) def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-manno-octulosonic acid." [] synonym: "CMP-3-deoxy-D-manno-octulosonate dianion" RELATED [ChEBI:] synonym: "CMP-3-deoxy-D-manno-octulosonate" RELATED [UniProt:] synonym: "C17H24N3O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWJKULNWGRYAS-XKKDATLGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:18014 [Term] id: CHEBI:57608 name: CDP-ribitol(2-) def: "Dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups." [] synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPJKHFICSGCNIR-HRENORGGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16022 [Term] id: CHEBI:57619 name: CDP-abequose(2-) def: "Dianion of CDP-abequose arising from deprotonation of the two free diphosphate OH groups." [] synonym: "CDP-abequose dianion" RELATED [ChEBI:] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-RIGMPVOTSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16049 [Term] id: CHEBI:57631 name: dTDP-L-dihydrostreptose(2-) def: "Dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups." [] synonym: "dTDP-L-dihydrostreptose anion" RELATED [ChEBI:] synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOULRGSWJAXPFN-RJJWCKLQSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16081 [Term] id: CHEBI:57632 name: UDP-alpha-D-xylose(2-) alt_id: CHEBI:59456 def: "Dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups." [] synonym: "UDP-alpha-D-xylose dianion" RELATED [ChEBI:] synonym: "UDP-alpha-D-xylose" RELATED [UniProt:] synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-OCIMBMBZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16082 [Term] id: CHEBI:58510 name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group." [] synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPNNOXCEDQJQS-NEYOZIGASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27392 is_a: CHEBI:59737 [Term] id: CHEBI:59967 name: ADP-D-glycero-beta-D-manno-heptose(2-) def: "Dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-glycero-beta-D-manno-heptose" RELATED [UniProt:] synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-FQBROAFUSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:59966 [Term] id: CHEBI:17466 name: GDP-D-mannuronate alt_id: CHEBI:21160 alt_id: CHEBI:13334 alt_id: CHEBI:5220 def: "A nucleotide-sugar oxoanion that has formula C16H20N5O17P2." [] synonym: "guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-D-mannuronate" EXACT [KEGG COMPOUND:] synonym: "C16H20N5O17P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBSDUDYNPJVCN-MVUGPJFESA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21161 is_a: CHEBI:59737 [Term] id: CHEBI:59971 name: GDP-D-glycero-alpha-D-manno-heptose(2-) def: "Dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." [] synonym: "guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-D-glycero-alpha-D-manno-heptose" RELATED [UniProt:] synonym: "C17H25N5O17P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRUXIQZFNLQZQA-LNASZZQASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:59969 [Term] id: CHEBI:60009 name: UDP-6-sulfoquinovose(3-) def: "Trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3." [] synonym: "UDP-6-sulfoquinovose" RELATED [UniProt:] synonym: "uridine 5'-[3-(6-deoxy-6-sulfonato-alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(6-sulfonato-alpha-D-quinovopyranosyl) diphosphate]" RELATED [ChEBI:] synonym: "C15H21N2O19P2S" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15855 relationship: has_functional_parent CHEBI:33980 is_a: CHEBI:59737 [Term] id: CHEBI:57812 name: CMP-N-acetyl-beta-neuraminate(2-) def: "Dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "CMP-N-acetyl-beta-neuraminate" RELATED [UniProt:] synonym: "CMP-N-acetyl-beta-neuraminate dianion" RELATED [ChEBI:] synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29N4O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5899715 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16556 is_a: CHEBI:59737 [Term] id: CHEBI:59457 name: 1-(5-phosphonatoribosyl)-5'-AMP(4-) def: "Tetraanion of 1-(5-phosphoribosyl)-5'-AMP arising from global deprotonation of both phosphate groups; major species at pH 7.3." [] synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)adenosine 5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phosphonato-D-ribofuranosyl)-5'-adenylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phosphoribosyl)-5'-AMP" RELATED [UniProt:] synonym: "1-(5-phosphonatoribosyl)-5'-AMP tetraanion" RELATED [ChEBI:] synonym: "C15H19N5O14P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTQMRTSPTLIIHM-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:18374 [Term] id: CHEBI:57635 name: UDP-alpha-D-galacturonate(3-) def: "Trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups." [] synonym: "UDP-alpha-D-galacturonate" RELATED [UniProt:] synonym: "UDP-alpha-D-galacturonate trianion" RELATED [ChEBI:] synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16085 is_a: CHEBI:59737 [Term] id: CHEBI:57638 name: GDP-6-deoxy-alpha-D-talose(2-) def: "Dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-alpha-D-talose dianion" RELATED [ChEBI:] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-UUZHTGJLSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16097 [Term] id: CHEBI:57649 name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) alt_id: CHEBI:62829 def: "Dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is an intermediate in dTDP-rhamnose biosynthesis." [] synonym: "dTDP-6-deoxy-alpha-D-xylo-4-hexulose(2-)" RELATED [ChEBI:] synonym: "dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose(2-)" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose dianion" RELATED [ChEBI:] synonym: "dTDP-D-xylo-hexulose" RELATED [SUBMITTER:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-UCBTUHGZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7737591 "Beilstein Registry Number" xref: SUBMITTER:11302803 "PubMed citation" xref: SUBMITTER:9084178 "PubMed citation" relationship: is_conjugate_base_of CHEBI:16128 is_a: CHEBI:59737 [Term] id: CHEBI:57715 name: UDP-N-acetyl-D-mannosamine(2-) def: "Dianion of UDP-N-acetyl-D-mannosamine arising from deprotonation of the diphosphate; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-mannosamine dianion" RELATED [ChEBI:] synonym: "UDP-N-acetyl-D-mannosamine" RELATED [UniProt:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-GURWZFJLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16287 is_a: CHEBI:59737 [Term] id: CHEBI:57823 name: 4-CDP-2-C-methyl-D-erythritol(2-) def: "Dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "4-CDP-2-C-methyl-D-erythritol dianion" RELATED [ChEBI:] synonym: "5'-O-{[({[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl]oxy}phosphinato)oxy]phosphinato}cytidine" RELATED [ChEBI:] synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAUKWZNPVBCFF-XHIBXCGHSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9372838 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16578 is_a: CHEBI:59737 [Term] id: CHEBI:57919 name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-) def: "Tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3." [] synonym: "4-CDP-2-C-methyl-D-erythritol 2-phosphate" RELATED [UniProt:] synonym: "4-CDP-2-C-methyl-D-erythritol 2-phosphate tetraanion" RELATED [ChEBI:] synonym: "5'-O-[{[{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphinatooxy)butyl]oxy}(hydroxy)phosphinato]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N3O17P3" RELATED FORMULA [ChEBI:] synonym: "C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJXTKBIUVFUAR-XHIBXCGHSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16840 is_a: CHEBI:59737 [Term] id: CHEBI:60101 name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-) def: "Dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose" RELATED [UniProt:] synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-QEEJMIEASA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10750 "MetaCyc" relationship: is_conjugate_base_of CHEBI:52225 is_a: CHEBI:59737 [Term] id: CHEBI:57705 name: UDP-N-acetyl-alpha-D-glucosamine(2-) def: "Dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-alpha-D-glucosamine dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4286654 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16264 is_a: CHEBI:59737 [Term] id: CHEBI:57771 name: UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) def: "Trianion of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine arising from deprotonation of diphosphate and carboxy groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine trianion" RELATED [ChEBI:] synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxylatoethenyl)-2-deoxy-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N3O19P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEGZZYPUNCJHKP-YBNLJDIKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16435 is_a: CHEBI:59737 [Term] id: CHEBI:57807 name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3." [] synonym: "uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose anion" RELATED [ChEBI:] synonym: "C17H27N4O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-FMASKQBNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16549 is_a: CHEBI:59737 [Term] id: CHEBI:57810 name: UDP-4-dehydro-6-deoxy-D-glucose(2-) def: "Dianion of UDP-4-dehydro-6-deoxy-D-glucose; major species at pH 7.3." [] synonym: "UDP-4-dehydro-6-deoxy-D-glucose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDWGQQADOIMFOI-JOCQNMFKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16553 is_a: CHEBI:59737 [Term] id: CHEBI:57821 name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3." [] synonym: "uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-azaniumylbutyl)-2,13-dicarboxylato-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine trianion" RELATED [ChEBI:] synonym: "C40H62N9O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFMVORMCVGOQKR-FQSOPKRZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16574 is_a: CHEBI:59737 is_a: CHEBI:60334 [Term] id: CHEBI:57837 name: dTDP-4-dehydro-6-deoxy-D-galactose(2-) def: "Dianion of dTDP-4-dehydro-6-deoxy-D-galactose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "dTDP-4-dehydro-6-deoxy-D-galactose dianion" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-dehydro-6-deoxy-D-galactose" RELATED [UniProt:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7737591 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16620 is_a: CHEBI:59737 [Term] id: CHEBI:57847 name: UDP-N-acetyl-D-galactosamine(2-) def: "Dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-galactosamine dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-LDDHHVEYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8530450 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16650 is_a: CHEBI:59737 [Term] id: CHEBI:57863 name: ADP-D-glycero-D-manno-heptose(2-) def: "Dianion of ADP-D-glycero-D-manno-heptose; major species at pH 7.3." [] synonym: "ADP-D-glycero-D-manno-heptose dianion" RELATED [ChEBI:] synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-RQWOTHMISA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:16693 [Term] id: CHEBI:57931 name: D-ribofuranosyl-ADP(2-) def: "A nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "adenosine 5'-[3-(D-ribofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N5O14P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDMADEZQMYCSNO-TYASJMOZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16864 is_a: CHEBI:59737 [Term] id: CHEBI:57945 name: NADH(2-) def: "Dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3." [] synonym: "NADH dianion" RELATED [ChEBI:] synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3869564 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16908 is_a: CHEBI:59737 [Term] id: CHEBI:64074 name: (S)-NADHX(2-) def: "A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3." [] synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide" RELATED [UniProt:] synonym: "C21H29N7O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21994945 "PubMed citation" xref: MetaCyc:CPD-653 "MetaCyc" is_a: CHEBI:59737 relationship: has_functional_parent CHEBI:57945 relationship: is_conjugate_base_of CHEBI:57458 [Term] id: CHEBI:64075 name: (R)-NADHX(2-) def: "A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3." [] synonym: "(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide" RELATED [UniProt:] synonym: "C21H29N7O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-MTKBYBFRSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21994945 "PubMed citation" xref: SUBMITTER:CPD0-2472 "MetaCyc" is_a: CHEBI:59737 relationship: has_functional_parent CHEBI:57945 relationship: is_conjugate_base_of CHEBI:64085 [Term] id: CHEBI:57953 name: UDP-N-acetylmuramoyl-L-alaninate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3." [] synonym: "UDP-N-acetylmuramoyl-L-alaninate trianion" RELATED [ChEBI:] synonym: "C23H33N4O20P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTMMCWJNQNKACG-CPDMUANVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16932 is_a: CHEBI:59737 [Term] id: CHEBI:57964 name: GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-) def: "Dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "GDP-4-dehydro-6-deoxy-alpha-D-mannose dianion" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16955 is_a: CHEBI:59737 [Term] id: CHEBI:57967 name: ADP-D-ribose(2-) def: "A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "D-ribofuranos-5-yl-ADP dianion" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N5O14P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNWOUGRCWSEMX-TYASJMOZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16960 is_a: CHEBI:59737 [Term] id: CHEBI:57968 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) def: "Tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate tetraanion" RELATED [ChEBI:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamato-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} diphosphate)" RELATED [ChEBI:] synonym: "C28H39N5O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJZCATPXPWFLHF-DNMPHPEFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16970 is_a: CHEBI:59737 [Term] id: CHEBI:57984 name: GDP-L-fucose(2-) def: "Dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "GDP-L-fucose dianion" RELATED [ChEBI:] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-QIXZNPMTSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:5371810 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17009 is_a: CHEBI:59737 [Term] id: CHEBI:58060 name: UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-) def: "Trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine trianion" RELATED [ChEBI:] synonym: "C23H35N3O25P3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQKQKKAIMXCPIL-WBOHVKRLSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17222 is_a: CHEBI:59737 [Term] id: CHEBI:58078 name: CDP-3,6-dideoxy-D-mannose(2-) def: "Dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "CDP-3,6-dideoxy-D-mannose dianion" RELATED [ChEBI:] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-AFDCTPMMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:17259 [Term] id: CHEBI:58086 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alaninate trianion" RELATED [ChEBI:] synonym: "C40H62N9O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(58)44-18(3)38(63)64)43-35(61)21(8-6-7-12-41)47-36(62)22(9-10-26(53)54)46-33(59)17(2)42-34(60)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)49-13-11-25(52)48-40(49)65/h11,13,16-19,21-24,27-31,37,39,50,55-57H,6-10,12,14-15,41H2,1-5H3,(H,42,60)(H,43,61)(H,44,58)(H,45,51)(H,46,59)(H,47,62)(H,53,54)(H,63,64)(H,66,67)(H,68,69)(H,48,52,65)/p-3/t16-,17+,18-,19?,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAXSYKNMKWGHOF-QCPWMREWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17277 is_a: CHEBI:59737 is_a: CHEBI:60334 [Term] id: CHEBI:58099 name: dTDP-6-deoxy-L-talose(2-) def: "Dianion of dTDP-6-deoxy-L-talose arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "dTDP-6-deoxy-L-talose dianion" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-QUZYTLNHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17307 is_a: CHEBI:59737 [Term] id: CHEBI:58106 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate trianion" RELATED [ChEBI:] synonym: "C43H67N10O27P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOIHXKOMJNILFH-OJLNBEQTSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17329 is_a: CHEBI:60334 is_a: CHEBI:59737 [Term] id: CHEBI:58110 name: CDP-3,6-dideoxy-D-glucose(2-) def: "Dianion of CDP-3,6-dideoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "CDP-3,6-dideoxy-D-glucose dianion" RELATED [ChEBI:] synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-WRAWDCBKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17338 is_a: CHEBI:59737 [Term] id: CHEBI:58127 name: GDP-D-glucose(2-) def: "Dianion of GDP-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "GDP-D-glucose" RELATED [UniProt:] synonym: "GDP-D-glucose dianion" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-ZQVROCHNSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8379183 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17383 is_a: CHEBI:59737 [Term] id: CHEBI:62230 name: GDP-alpha-D-glucose(2-) def: "A GDP-D-glucose(2-) having alpha-configuration at the anomeric centre." [] synonym: "GDP-alpha-D-glucose" RELATED [ChEBI:] synonym: "GDP-alpha-D-glucose" RELATED [UniProt:] synonym: "GDP-alpha-D-glucose dianion" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:10913267 "PubMed citation" xref: CiteXplore:5084789 "PubMed citation" xref: CiteXplore:5000595 "PubMed citation" xref: SUBMITTER:21507950 "PubMed citation" xref: CiteXplore:4658992 "PubMed citation" is_a: CHEBI:58127 relationship: is_conjugate_base_of CHEBI:62254 [Term] id: CHEBI:58166 name: CDP-4-dehydro-6-deoxy-D-glucose(2-) def: "Dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "CDP-4-dehydro-6-deoxy-D-glucose dianion" RELATED [ChEBI:] synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUBYMNIINUUJLL-JOCQNMFKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17494 is_a: CHEBI:59737 [Term] id: CHEBI:58172 name: dTDP-D-fucose(2-) def: "Dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-fucose dianion" RELATED [ChEBI:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-WDQPOOCWSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:17510 [Term] id: CHEBI:58224 name: GDP-6-deoxy-alpha-D-mannose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3." [] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-alpha-D-mannose dianion" RELATED [ChEBI:] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-GDJBGNAASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17661 is_a: CHEBI:59737 [Term] id: CHEBI:58271 name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3." [] synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine dianion" RELATED [ChEBI:] synonym: "C43H75N3O20P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOJCFMYSTWNMQW-LNGUGUEYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17787 is_a: CHEBI:59737 [Term] id: CHEBI:58283 name: CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3." [] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose)diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose dianion" RELATED [ChEBI:] synonym: "C15H21N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATWFRMXXZBEPM-DJVIQRSOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17817 is_a: CHEBI:59737 [Term] id: CHEBI:58302 name: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose dianion" RELATED [ChEBI:] synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-UZBREDNWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17867 is_a: CHEBI:59737 [Term] id: CHEBI:58309 name: UDP-N-acetylmuramate(3-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3." [] synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylmuramate trianion" RELATED [ChEBI:] synonym: "UDP-N-acetylmuramate" RELATED [ChEBI:] synonym: "C20H28N3O19P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQBRVZNDBBMBLJ-VZUUOWJQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17882 is_a: CHEBI:59737 [Term] id: CHEBI:58341 name: UDP-L-arabinose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3." [] synonym: "uridine 5'-[3-(L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-arabinose dianion" RELATED [ChEBI:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-OKQNPRBNSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:17983 [Term] id: CHEBI:58355 name: GDP-L-galactose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3." [] synonym: "GDP-L-galactose dianion" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-QIXZNPMTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18038 is_a: CHEBI:59737 [Term] id: CHEBI:61454 name: GDP-beta-L-galactose(2-) def: "A GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment." [] synonym: "GDP-beta-L-galactose" RELATED [UniProt:] synonym: "GDP-beta-L-galactose dianion" RELATED [ChEBI:] synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-JGQUBWHWSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58355 relationship: is_conjugate_base_of CHEBI:42660 [Term] id: CHEBI:58367 name: UDP-D-glucose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3." [] synonym: "UDP-Glc(2-)" RELATED [ChEBI:] synonym: "UDP-D-glucose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-D-glucopyranosyl diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-RDKQLNKOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18066 is_a: CHEBI:59737 [Term] id: CHEBI:58376 name: CMP-N-glycoloyl-beta-neuraminate(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3." [] synonym: "CMP-N-glycoloyl-beta-neuraminate" RELATED [ChEBI:] synonym: "CMP-N-glycoloyl-beta-neuraminate dianion" RELATED [ChEBI:] synonym: "C20H29N4O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOEWKBQADMRCLO-UIUGZIMDSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8181656 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18098 is_a: CHEBI:59737 [Term] id: CHEBI:60981 name: UDP-rhamnose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose." [] synonym: "UDP-rhamnose dianions" RELATED [ChEBI:] synonym: "UDP-rhamnose" RELATED [UniProt:] synonym: "UDP-rhamnose dianion" RELATED [ChEBI:] synonym: "C15H22N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRDCJEIZVLVWNC-MJIHKOFYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_acid_of CHEBI:63061 [Term] id: CHEBI:58153 name: UDP-L-rhamnose(2-) def: "A UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3." [] synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(L-rhamnopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-rhamnose dianion" RELATED [ChEBI:] synonym: "C15H22N2O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRDCJEIZVLVWNC-BHELSUTKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17454 is_a: CHEBI:60981 [Term] id: CHEBI:61385 name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(2-) def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine; major species at pH 7.3." [] synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine" RELATED [ChEBI:] synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine dianion" RELATED [ChEBI:] synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine" RELATED [UniProt:] synonym: "C29H49N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPNNOXCEDQJQS-FPQDMJDASA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:UDP-OHMYR-GLUCOSAMINE "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61440 [Term] id: CHEBI:61383 name: dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose." [] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose dianion" RELATED [ChEBI:] synonym: "thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" RELATED [UniProt:] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" RELATED [ChEBI:] synonym: "C18H27N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXQWYBLXUELDA-KSGKDKBISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28294 is_a: CHEBI:59737 [Term] id: CHEBI:61457 name: UDP-beta-L-arabinopyranose(2-) def: "A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose." [] synonym: "UDP-beta-L-arabinopyranose dianion" RELATED [ChEBI:] synonym: "uridine 5'-diphospho-beta-L-arabinopyranose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-beta-L-Arap dianion" RELATED [ChEBI:] synonym: "UDP-beta-L-arabinopyranose" RELATED [UniProt:] synonym: "uridine 5'-diphospho-beta-L-arabinopyranose(2-)" RELATED [ChEBI:] synonym: "UDP-beta-L-Arap(2-)" RELATED [ChEBI:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:20149347 "PubMed citation" xref: CiteXplore:20057139 "PubMed citation" xref: CiteXplore:17182701 "PubMed citation" xref: MetaCyc:CPD-12513 "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61455 [Term] id: CHEBI:61463 name: UDP-beta-L-arabinofuranose(2-) def: "A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose." [] synonym: "uridine 5'-[3-(L-arabinofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-beta-L-Araf dianion" RELATED [ChEBI:] synonym: "UDP-beta-L-arabinofuranose" RELATED [UniProt:] synonym: "UDP-beta-L-arabinofuranose dianion" RELATED [ChEBI:] synonym: "uridine 5'-diphospho-beta-L-arabinofuranose(2-)" RELATED [ChEBI:] synonym: "UDP-beta-L-Araf(2-)" RELATED [ChEBI:] synonym: "uridine 5'-diphospho-beta-L-arabinofuranose dianion" RELATED [ChEBI:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNZSCRNMXQWNR-IAZOVDBXSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:20149347 "PubMed citation" xref: CiteXplore:20057139 "PubMed citation" xref: CiteXplore:17182701 "PubMed citation" xref: MetaCyc:CPD-12511 "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61460 [Term] id: CHEBI:61494 name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-) def: "A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3." [] synonym: "UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine" RELATED [SUBMITTER:] synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine" RELATED [UniProt:] synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine" RELATED [ChEBI:] synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine dianion" RELATED [ChEBI:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" RELATED [SUBMITTER:] synonym: "C31H51N3O19P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-MPLCHSTDSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:UDP-OHMYR-ACETYLGLUCOSAMINE "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61537 [Term] id: CHEBI:61506 name: ADP-L-glycero-beta-D-manno-heptose(2-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3." [] synonym: "ADP-L-glycero-beta-D-manno-heptose" RELATED [ChEBI:] synonym: "ADP-L-glycero-beta-D-manno-heptose dianion" RELATED [ChEBI:] synonym: "ADP-L-glycero-beta-D-manno-heptose" RELATED [UniProt:] synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-DTBZDYEHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:ADP-L-GLYCERO-D-MANNO-HEPTOSE "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61530 [Term] id: CHEBI:61562 name: dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) def: "The nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups." [] synonym: "thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-galactose" RELATED [UniProt:] synonym: "TDP-Fuc4NAc (2-)" RELATED [SUBMITTER:] synonym: "C18H27N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXQWYBLXUELDA-ZCVKINLTSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:TDP-FUC4NAC "MetaCyc" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:61661 [Term] id: CHEBI:57498 name: ADP alpha-D-glucoside(2-) def: "A nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside." [] synonym: "ADP alpha-D-glucoside dianion" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-glucose" RELATED [UniProt:] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:ADP-D-GLUCOSE "MetaCyc" relationship: is_conjugate_base_of CHEBI:15751 is_a: CHEBI:59737 [Term] id: CHEBI:62241 name: UDP-N-acetyl-beta-L-fucosamine(2-) def: "A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3." [] synonym: "UDP-N-acetyl-L-fucosamine" RELATED [UniProt:] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactose(2-)" RELATED [SUBMITTER:] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INJACODUUNZJCO-NAGKVERXSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15778500 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62407 [Term] id: CHEBI:62372 name: UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) def: "Dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-L-PneNAc(2-)" RELATED [SUBMITTER:] synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-talose" RELATED [UniProt:] synonym: "UDP-N-acetyl-6-deoxy-beta-L-talosamine(2-)" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INJACODUUNZJCO-GOGQOHCTSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15778500 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62411 [Term] id: CHEBI:62375 name: UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3." [] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose" RELATED [UniProt:] synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-HZUXRPHDSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15778500 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62420 [Term] id: CHEBI:62377 name: UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-) def: "A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose" RELATED [UniProt:] synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-BFGNOKPYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15778500 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:62428 [Term] id: CHEBI:62830 name: dTDP-4-dehydro-beta-L-rhamnose(2-) def: "The nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis." [] synonym: "dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose(2-)" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-L-lyxo-hexulose" RELATED [SUBMITTER:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-LPVGZGSHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11302803 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:45868 [Term] id: CHEBI:63260 name: dTDP-alpha-D-desosamine(1-) alt_id: CHEBI:63306 def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group." [] synonym: "dTDP-alpha-D-desosamine anion" RELATED [ChEBI:] synonym: "dTDP-D-desosamine(1-)" RELATED [ChEBI:] synonym: "dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose anion" RELATED [ChEBI:] synonym: "dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)" RELATED [ChEBI:] synonym: "thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylazaniumyl)-alpha-D-xylo-hexopyranosyl] diphosphate}" RELATED [ChEBI:] synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose" RELATED [UniProt:] synonym: "C18H30N3O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFPCARSBUVGIOB-BKRCCOPCSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20695498 "PubMed citation" xref: SUBMITTER:18548476 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:27948 [Term] id: CHEBI:63262 name: dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group." [] synonym: "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose" RELATED [UniProt:] synonym: "thymidine 5'-[3-(3-azaniumyl-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) diphosphate]" RELATED [ChEBI:] synonym: "C16H26N3O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOBHOLDACULIR-YIQYKESKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 [Term] id: CHEBI:63265 name: dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group." [] synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose(1-)" RELATED [ChEBI:] synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose anion" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranosyl) diphosphate]" RELATED [ChEBI:] synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose anion" RELATED [ChEBI:] synonym: "dTDP-3-amino-3,6-dideoxy-alpha-D-glucose" RELATED [UniProt:] synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVYJLJOGNUNRJK-HALQBZCBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63264 [Term] id: CHEBI:63268 name: dTDP-alpha-D-mycaminose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group." [] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose(1-)" RELATED [ChEBI:] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose anion" RELATED [ChEBI:] synonym: "dTDP-alpha-D-mycaminose anion" RELATED [ChEBI:] synonym: "dTDP-alpha-D-mycaminose" RELATED [UniProt:] synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-glucopyranosyl] diphosphate}" RELATED [ChEBI:] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose(1-)" RELATED [ChEBI:] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose anion" RELATED [ChEBI:] synonym: "C18H30N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJJNPDQFXCRKOA-WHRNYZGVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:29728 [Term] id: CHEBI:63269 name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose." [] synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose(2-)" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) diphosphate]" RELATED [ChEBI:] synonym: "dTDP-3-keto-6-deoxy-alpha-D-glucose(2-)" RELATED [ChEBI:] synonym: "dTDP-3-dehydro-6-deoxy-alpha-D-glucose" RELATED [UniProt:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTUIYEAZCHHLMA-BGLXAFIRSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:7327255 "Reaxys Registry Number" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:27678 [Term] id: CHEBI:63277 name: UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3." [] synonym: "4-azaniumyl-4,6-dideoxy-N-acetyl-alpha-D-glucosamine(1-)" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucopyranosyl) diphosphate]" RELATED [ChEBI:] synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose" RELATED [UniProt:] synonym: "C17H27N4O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-UINYWEPJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63273 [Term] id: CHEBI:63303 name: dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3." [] synonym: "dTDP-3-dehydro-6-deoxy-alpha-D-galactose" RELATED [UniProt:] synonym: "thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTUIYEAZCHHLMA-FFPQXXRNSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:12740380 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63302 [Term] id: CHEBI:63304 name: dTDP-D-ravidosamine(1-) def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3." [] synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-galactopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-ravidosamine" RELATED [UniProt:] synonym: "C18H30N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJJNPDQFXCRKOA-ZESIZBGXSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21264378 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63202 [Term] id: CHEBI:63305 name: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3." [] synonym: "thymidine 5'-{3-[3-amino-3,6-dideoxy-alpha-D-galactopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose" RELATED [UniProt:] synonym: "C16H25N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVYJLJOGNUNRJK-FQLHZTMTSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:212 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63286 [Term] id: CHEBI:63417 name: UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-) def: "Dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3." [] synonym: "UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose" RELATED [UniProt:] synonym: "UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose" RELATED [SUBMITTER:] synonym: "C19H28N4O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCAODEOZHCZEBC-SXTUWYCGSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16728396 "PubMed citation" xref: SUBMITTER:16751642 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63422 [Term] id: CHEBI:63676 name: dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-) def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3." [] synonym: "dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose" RELATED [UniProt:] synonym: "C18H27N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWQDRZJUANNJKC-HYPDDMKDSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12740380 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:63743 [Term] id: CHEBI:64077 name: (R)-NADPHX(4-) def: "A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3." [] synonym: "(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate" RELATED [UniProt:] synonym: "C21H28N7O18P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKXTJUOKARGIY-MTKBYBFRSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21994945 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:64085 [Term] id: CHEBI:64353 name: UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-) def: "A quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3." [] synonym: "UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate" RELATED [UniProt:] synonym: "UNAG-3P" RELATED [SUBMITTER:] synonym: "C17H24N3O20P3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVYJNPFVHQJJS-CFRASDGPSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21445328 "PubMed citation" is_a: CHEBI:59737 relationship: is_conjugate_base_of CHEBI:64362 [Term] id: CHEBI:58908 name: L-galactose 1-phosphate(2-) def: "Dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "L-galactose 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphonato-L-galactopyranose" RELATED [IUPAC:] synonym: "L-galactopyranose-1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-DHVFOXMCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:53025 is_a: CHEBI:58945 [Term] id: CHEBI:60389 name: alpha-L-galactose 1-phosphate(2-) def: "Dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "alpha-L-galactose 1-phosphate" RELATED [UniProt:] synonym: "1-O-phosphonato-alpha-L-galactopyranose" RELATED [ChEBI:] synonym: "alpha-L-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-KGJVWPDLSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17462988 "PubMed citation" is_a: CHEBI:58908 relationship: is_conjugate_base_of CHEBI:60465 [Term] id: CHEBI:58909 name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate(1-) def: "Conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate arising from deprotonation of the free OH group of the phosphate." [] synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl undecaprenyl phosphate anion" RELATED [ChEBI:] synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate anion" RELATED [ChEBI:] synonym: "4-deoxy-4-formamido-1-O-(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl phosphate alpha-L-Ara4FN(1-)" RELATED [ChEBI:] synonym: "Undecaprenyl phosphate alpha-L-Ara4FN anion" RELATED [ChEBI:] synonym: "C61H99NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:53028 is_a: CHEBI:58945 [Term] id: CHEBI:58914 name: all-trans-polyprenyl diphosphate(3-) def: "Trianion of all-trans-polyprenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." [] synonym: "all-trans-polyprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "an all-trans-polyprenyl diphosphate" RELATED [UniProt:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonatooxy)phosphinato]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55337 is_a: CHEBI:58945 [Term] id: CHEBI:58923 name: lipoyl-AMP(1-) def: "Conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group." [] synonym: "5'-O-({[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "lipoyl-AMP anion" RELATED [ChEBI:] synonym: "C18H25N5O8PS2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10?,11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWEGOCJRZOKSOE-NLJBGGCZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55451 is_a: CHEBI:58945 [Term] id: CHEBI:57538 name: orotidine 5'-phosphate(3-) def: "Trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "orotidine 5'-phosphate trianion" RELATED [ChEBI:] synonym: "6-carboxylato-5'-O-phosphonatouridine" RELATED [ChEBI:] synonym: "2,6-dioxo-3-(5-O-phosphonato-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:10604117 "Beilstein Registry Number" xref: Gmelin:492529 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15842 is_a: CHEBI:58945 [Term] id: CHEBI:57539 name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-) def: "Octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups." [] synonym: "1D-myo-inositol 3,4,5,6-tetrakisphosphate octaanion" RELATED [ChEBI:] synonym: "1L-myo-inositol 1,4,5,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-F" RELATED InChIKey [ChEBI:] xref: Beilstein:5470008 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15844 is_a: CHEBI:58945 [Term] id: CHEBI:57540 name: NAD(1-) def: "An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety." [] synonym: "NAD(+)" RELATED [UniProt:] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "NAD anion" RELATED [ChEBI:] synonym: "C21H26N7O14P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:684342 "Gmelin Registry Number" xref: Beilstein:3868403 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15846 is_a: CHEBI:58945 [Term] id: CHEBI:57547 name: CDP-N-methylethanolamine(1-) def: "Conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group." [] synonym: "CDP-N-methylethanolamine anion" RELATED [ChEBI:] synonym: "cytidine 5'-{3-[2-(methylazaniumyl)ethyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPRLQAZJOAGFP-QCNRFFRDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15868 is_a: CHEBI:58945 [Term] id: CHEBI:57623 name: prenyl diphosphate(3-) def: "Trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups." [] synonym: "prenyl diphosphate trianion" RELATED [ChEBI:] synonym: "dimethylallyl pyrophosphate" RELATED [ChEBI:] synonym: "prenyl pyrophosphate trianion" RELATED [ChEBI:] synonym: "Dimethylallyl pyrophosphate trianion" RELATED [ChEBI:] synonym: "3-methylbut-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5288443 "Beilstein Registry Number" xref: CiteXplore:7753173 "PubMed citation" relationship: is_conjugate_base_of CHEBI:16057 is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 [Term] id: CHEBI:128753 name: (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-) def: "Trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." [] synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate" RELATED [UniProt:] synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate trianion" RELATED [ChEBI:] synonym: "(E)-4-hydroxy-3-methyl-but-2-enyl pyrophosphate" RELATED [ChEBI:] synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "HMBPP" RELATED [ChEBI:] synonym: "C5H9O8P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MDSIZRKJVDMQOQ-GORDUTHDSA-K" RELATED InChIKey [ChEBI:] xref: ChEMBL:12657258 "PubMed citation" xref: Beilstein:9274408 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_base_of CHEBI:15664 [Term] id: CHEBI:128769 name: isopentenyl diphosphate(3-) def: "Trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." [] synonym: "3-methylbut-3-enyl pyrophosphate" RELATED [ChEBI:] synonym: "3-methylbut-3-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopentenyl pyrophosphate" RELATED [ChEBI:] synonym: "3-methylbut-3-enyl diphosphate" RELATED [ChEBI:] synonym: "isopentenyl diphosphate" RELATED [UniProt:] synonym: "3-methylbut-3-enyl diphosphate trianion" RELATED [ChEBI:] synonym: "C5H9O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:1824090 "Beilstein Registry Number" xref: ChEMBL:9873578 "PubMed citation" xref: ChEMBL:12657258 "PubMed citation" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_base_of CHEBI:16584 [Term] id: CHEBI:59759 name: ethyl hydrogen phosphate(1-) def: "Conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate." [] synonym: "monoethyl hydrogen phosphate" RELATED [ChEBI:] synonym: "monoethyl phosphate" RELATED [ChEBI:] synonym: "ethyl hydrogen phosphate anion" RELATED [ChEBI:] synonym: "ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MEP" RELATED [ChEBI:] synonym: "C2H6O4P" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3661970 "Beilstein Registry Number" xref: Gmelin:324863 "Gmelin Registry Number" xref: CiteXplore:7584140 "PubMed citation" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_base_of CHEBI:42383 relationship: is_conjugate_acid_of CHEBI:59760 [Term] id: CHEBI:59760 name: ethyl phosphate(2-) def: "Dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl phosphate dianion" RELATED [ChEBI:] synonym: "MEP" RELATED [ChEBI:] synonym: "C2H5O4P" RELATED FORMULA [ChEBI:] synonym: "CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:7584140 "PubMed citation" xref: Gmelin:324862 "Gmelin Registry Number" xref: Beilstein:3904325 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_base_of CHEBI:59759 [Term] id: CHEBI:59761 name: methyl phosphate(2-) def: "Dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "methyl phosphate dianion" RELATED [ChEBI:] synonym: "MMP" RELATED [ChEBI:] synonym: "monomethyl phosphate" RELATED [ChEBI:] synonym: "methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O4P" RELATED FORMULA [ChEBI:] synonym: "COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAULPUQFIIOTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324284 "Gmelin Registry Number" xref: CiteXplore:7584140 "PubMed citation" xref: Beilstein:3904147 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: has_role CHEBI:59544 relationship: has_role CHEBI:53000 relationship: is_conjugate_base_of CHEBI:340824 [Term] id: CHEBI:59762 name: N-(5'-phosphonatopyridoxyl)-D-alaninate(2-) def: "Dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." [] synonym: "(2R)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-phosphonatopyridoxyl)-D-alaninate dianion" RELATED [ChEBI:] synonym: "PPL-D-alanine(1-)" RELATED [ChEBI:] synonym: "PPL-D-alanine" RELATED [ChEBI:] synonym: "PPL-D-alanine anion" RELATED [ChEBI:] synonym: "C11H15N2O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59132 relationship: is_conjugate_base_of CHEBI:44743 [Term] id: CHEBI:59763 name: N-(5'-phosphonatopyridoxyl)-L-alaninate(2-) def: "Dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." [] synonym: "PPL-L-alanine" RELATED [ChEBI:] synonym: "PPL-L-alanine(1-)" RELATED [ChEBI:] synonym: "N-(5'-phosphonatopyridoxyl)-L-alaninate dianion" RELATED [ChEBI:] synonym: "PPL-L-alanine anion" RELATED [ChEBI:] synonym: "(2S)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N2O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WACJCHFWJNNBPR-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59132 relationship: is_conjugate_base_of CHEBI:44770 [Term] id: CHEBI:59766 name: N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-) def: "Dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." [] synonym: "N(epsilon)-acetyl-N(alpha)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)" RELATED [ChEBI:] synonym: "(2S)-6-acetamido-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate dianion" RELATED [ChEBI:] synonym: "C16H24N3O8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/p-2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQGOSPTVQVGUON-AWEZNQCLSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:58945 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59132 relationship: is_conjugate_base_of CHEBI:59767 [Term] id: CHEBI:57551 name: S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-) def: "Dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate." [] synonym: "(2R)-2-hydroxy-1-(methylsulfanyl)-3-(phosphonatooxy)propan-1-one" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O6PS" RELATED FORMULA [ChEBI:] synonym: "CSC(=O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSSDMJHMYISZJU-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15880 is_a: CHEBI:58945 is_a: CHEBI:51277 [Term] id: CHEBI:57553 name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-) def: "Tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate." [] synonym: "P(1),P(4)-bis(5'-guanosyl) tetraphosphate anion" RELATED [ChEBI:] synonym: "P(1),P(4)-bis(5'-guanosyl) tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N10O21P4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLGWXCQXRSSQPO-MHARETSRSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:7331899 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15883 is_a: CHEBI:58945 [Term] id: CHEBI:57559 name: alpha-D-xylose 1-phosphate(2-) def: "Dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "alpha-D-xylose 1-phosphate" RELATED [UniProt:] synonym: "alpha-D-xylose 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:] synonym: "alpha-D-xylopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-KKQCNMDGSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15902 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:28518 [Term] id: CHEBI:57566 name: dCMP(2-) def: "Dianion of 2'-deoxycytosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "2'-deoxy-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "dCMP dianion" RELATED [ChEBI:] synonym: "2'-deoxycytosine 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:538196 "Gmelin Registry Number" xref: Beilstein:4271949 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15918 is_a: CHEBI:58945 [Term] id: CHEBI:456216 name: ADP(3-) def: "Trianion of adenosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate." [] synonym: "ADP" RELATED [UniProt:] synonym: "adenosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-[(phosphonatooxy)phosphinato]adenosine" RELATED [ChEBI:] synonym: "ADP trianion" RELATED [ChEBI:] synonym: "C10H12N5O10P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3783669 "Beilstein Registry Number" xref: Gmelin:341336 "Gmelin Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16761 [Term] id: CHEBI:59776 name: D-glyceraldehyde 3-phosphate(2-) def: "Dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "(2R)-2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glyceraldehyde 3-phosphate" RELATED [UniProt:] synonym: "D-glyceraldehyde 3-phosphate dianion" RELATED [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6139851 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:29052 is_a: CHEBI:58945 [Term] id: CHEBI:57577 name: poly(glycerol phosphate) anion macromolecule def: "The polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate)." [] synonym: "poly(glycerol phosphate) anion" RELATED [ChEBI:] synonym: "alpha-[(2,3-dihydroxypropoxy)phosphinato]-omega-oxidopoly[oxy(2-hydroxypropane-1,3-diyl)oxyphosphinato]" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O11P2" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:15943 is_a: CHEBI:58945 is_a: CHEBI:37997 [Term] id: CHEBI:57579 name: D-fructose 6-phosphate(2-) def: "Dianion of D-fructose 6-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "D-fructose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose 6-phosphate dianion" RELATED [ChEBI:] synonym: "6-O-phosphonato-D-fructose" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3911050 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15946 [Term] id: CHEBI:57584 name: aldehydo-D-glucose 6-phosphate(2-) def: "Dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate." [] synonym: "aldehydo-D-glucose 6-phosphate dianion" RELATED [ChEBI:] synonym: "aldehydo-D-glucose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-glucose" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3910731 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15954 is_a: CHEBI:58945 [Term] id: CHEBI:57590 name: O-phosphonato-L-homoserine(2-) def: "Dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15961 [Term] id: CHEBI:57597 name: sn-glycerol 3-phosphate(2-) def: "Dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "(2R)-3-(phosphonatooxy)propane-1,2-diol" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 3-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6115564 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15978 is_a: CHEBI:58945 [Term] id: CHEBI:50105 name: TNP-ATP(5-) def: "An organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP." [] synonym: "2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12N8O19P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1/p-4/t7-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBOSGVHTINDAV-UHEGPQQHSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61368-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30616 relationship: is_conjugate_base_of CHEBI:50104 is_a: CHEBI:58945 [Term] id: CHEBI:30616 name: ATP(4-) def: "Tetraanion of adenosine 5'-triphosphate arising from global deprotonation of the triphosphate OH groups." [] synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "atp" RELATED [IUPAC:] synonym: "ATP" RELATED [UniProt:] synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:342798 "Gmelin Registry Number" xref: Beilstein:3581767 "Beilstein Registry Number" is_a: CHEBI:37096 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:57299 [Term] id: CHEBI:57599 name: N-acyl-D-glucosamine 6-phosphate(2-) def: "Dianion of N-acyl-D-glucosamine 6-phosphate arising from deprotonation of the phosphate OH groups." [] synonym: "N-acyl-D-glucosamine 6-phosphate dianion" RELATED [ChEBI:] synonym: "N-acyl-D-glucosamine 6-phosphate" RELATED [UniProt:] synonym: "C7H11NO9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15993 [Term] id: CHEBI:57600 name: GTP(3-) def: "Trianion of GTP arising from deprotonation of three of the four phosphate OH groups." [] synonym: "GTP trianion" RELATED [ChEBI:] synonym: "GTP(3-)" EXACT [UniProt:] synonym: "C10H13N5O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:2507814 "Gmelin Registry Number" xref: Beilstein:4285687 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15996 is_a: CHEBI:58945 is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:37565 [Term] id: CHEBI:57602 name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-) def: "Trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups." [] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8N5O8P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FCQGJGLSOWZZON-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15998 is_a: CHEBI:58945 is_a: CHEBI:36942 [Term] id: CHEBI:57604 name: 3-phosphonato-D-glyceroyl phosphate(4-) def: "Tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups." [] synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonato-D-glyceroyl phosphate tetraanion" RELATED [ChEBI:] synonym: "C3H4O10P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLQCAXBUHEAZ-UWTATZPHSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16001 is_a: CHEBI:58945 [Term] id: CHEBI:57607 name: oleandomycin 2'-O-phosphate(1-) def: "The conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-2-O-phosphonato-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "oleandomycin 2'-O-phosphate anion" RELATED [ChEBI:] synonym: "C35H61NO15P" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGECXLDCKVMKRN-KPBLUZLMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16021 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:16869 [Term] id: CHEBI:57930 name: nucleoside diphosphate(3-) def: "Trianion of nucleoside diiphosphate arising from deprotonation of all three free OH groups of the diphosphate; major species at pH 7.3." [] synonym: "a nucleoside diphosphate" RELATED [UniProt:] synonym: "nucleoside diphosphate trianion" RELATED [ChEBI:] synonym: "ribonucleoside diphosphate(3-)" RELATED [ChEBI:] synonym: "NDP trianion" RELATED [ChEBI:] synonym: "NDP(3-)" RELATED [ChEBI:] synonym: "ribonucleoside diphosphate trianion" RELATED [ChEBI:] synonym: "C5H8O10P2R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16862 is_a: CHEBI:58945 [Term] id: CHEBI:57615 name: 2-deoxy-D-glucose 6-phosphate(2-) def: "Dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "2-deoxy-D-glucose 6-phosphate trianion" RELATED [ChEBI:] synonym: "2-deoxy-D-arabino-hexose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-6-O-phosphonato-D-arabino-hexose" RELATED [ChEBI:] synonym: "C6H11O8P" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBPFNOMGYSRGQZ-PBXRRBTRSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16043 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:17634 [Term] id: CHEBI:57617 name: alpha-D-galactosyl undecaprenyl diphosphate(2-) def: "Dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups." [] synonym: "alpha-D-galactosyl undecaprenyl diphosphate dianion" RELATED [ChEBI:] synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H100O12P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WADQQVAMGZIDFQ-NOHJVBJWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16046 is_a: CHEBI:58945 is_a: CHEBI:26185 [Term] id: CHEBI:57618 name: FMNH2(2-) def: "Dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups." [] synonym: "reduced FMN(2-)" RELATED [ChEBI:] synonym: "reduced flavin mononucleotide dianion" RELATED [ChEBI:] synonym: "FMNH2 dianion" RELATED [ChEBI:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "FMNH2" RELATED [UniProt:] synonym: "reduced FMN dianion" RELATED [ChEBI:] synonym: "1,5-dihydroriboflavin 5'-phosphate" RELATED [ChEBI:] synonym: "C17H21N4O9P" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNIXZGTHTVJBW-SCRDCRAPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6258176 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16048 [Term] id: CHEBI:57620 name: poly(ribitol phosphate) polyanion def: "The polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units." [] synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxyphosphinatooxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(ribitol phosphate) anion" RELATED [ChEBI:] synonym: "C6H14O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:26172 relationship: is_conjugate_base_of CHEBI:16051 [Term] id: CHEBI:57627 name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-) def: "Octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups." [] synonym: "1D-myo-inositol 1,4,5,6-tetrakisphosphate anion" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,4,5,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,4,5,6-tetrakisphosphate octaanion" RELATED [ChEBI:] synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-F" RELATED InChIKey [ChEBI:] xref: Beilstein:6682109 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16067 is_a: CHEBI:58945 [Term] id: CHEBI:57629 name: D-glucopyranose 1-phosphate(2-) def: "Dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranose 1-phosphate anion" RELATED [ChEBI:] synonym: "D-glucopyranose 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphonato-D-glucopyranose" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1146554 "Gmelin Registry Number" xref: Beilstein:4757524 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16077 is_a: CHEBI:58945 [Term] id: CHEBI:58245 name: dAMP(2-) def: "The dianion of 2'-deoxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "dAMP" RELATED [UniProt:] synonym: "2'-deoxy-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3573917 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17713 is_a: CHEBI:58945 [Term] id: CHEBI:59884 name: XDP(3-) def: "Trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate." [] synonym: "XDP trianion" RELATED [ChEBI:] synonym: "xanthosine 5' diphosphate(3--)" RELATED [SUBMITTER:] synonym: "xanthosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-[(phosphonatooxy)phosphinato]xanthosine" RELATED [ChEBI:] synonym: "XDP" RELATED [UniProt:] synonym: "C10H11N4O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMOPVQQBWLGDOD-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4283676 "Beilstein Registry Number" is_a: CHEBI:58945 is_a: CHEBI:53012 relationship: is_conjugate_base_of CHEBI:10048 [Term] id: CHEBI:58057 name: geranyl diphosphate(3-) def: "Trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3." [] synonym: "geranyl diphosphate" RELATED [UniProt:] synonym: "geranyl pyrophosphate" RELATED [ChEBI:] synonym: "geranyl diphosphate" RELATED [ChEBI:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4549979 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17211 is_a: CHEBI:58945 [Term] id: CHEBI:58280 name: IDP(3-) def: "An organophosphate oxoanion arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate; major species at pH 7.3." [] synonym: "IDP" RELATED [UniProt:] synonym: "IDP trianion" RELATED [ChEBI:] synonym: "inosine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "inosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-OO-[(phosphonatooxy)phosphinato]inosine" RELATED [ChEBI:] synonym: "C10H11N4O11P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXZQMKKFWMMGK-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5786306 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17808 is_a: CHEBI:58945 [Term] id: CHEBI:59906 name: 2-phosphonato-L-lactate(3-) def: "A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3." [] synonym: "(2S)-2-phospholactate" RELATED [UniProt:] synonym: "(2S)-2-(phosphonatooxy)propionate" RELATED [ChEBI:] synonym: "2-phosphonato-L-lactate trianion" RELATED [ChEBI:] synonym: "(2S)-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3669296 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45013 is_a: CHEBI:58945 [Term] id: CHEBI:59907 name: F420-0(3-) def: "Trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." [] synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-[(2S,3S,4R)-5-{[(1S)-1-carboxylatoethyl phosphonato]oxy}-2,3,4-trihydroxypentyl]-8-hydroxy- 2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-3-ide" RELATED [SUBMITTER:] synonym: "F420-0" RELATED [UniProt:] synonym: "C19H19N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLEQJMXJEZZMHZ-GQPBWUKJSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59532 is_a: CHEBI:58945 is_a: CHEBI:26554 [Term] id: CHEBI:59918 name: acyl monophosphate(2-) def: "The dianion of an acyl monophosphate compound arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "acyl monophosphate dianion" RELATED [ChEBI:] synonym: "acyl monophosphate" RELATED [UniProt:] synonym: "CO5PR" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60199 [Term] id: CHEBI:24090 name: formyl phosphate(2-) def: "An acyl monophosphate(2-) that has formula CHO5P." [] synonym: "formyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO5P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3539822 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:14280 is_a: CHEBI:59918 [Term] id: CHEBI:22191 name: acetyl phosphate(2-) def: "An acyl monophosphate(2-) that has formula C2H3O5P." [] synonym: "acetyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3589395 "Beilstein Registry Number" xref: Gmelin:325632 "Gmelin Registry Number" xref: UM-BBD:19926-71-7 "CAS Registry Number" xref: UM-BBD:c0049 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:13711 is_a: CHEBI:59918 [Term] id: CHEBI:59955 name: D-glycero-D-manno-heptose 7-phosphate(2-) def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-D-manno-heptose 7-phosphate" RELATED [UniProt:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-NNPWBXLPSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28723 is_a: CHEBI:35157 [Term] id: CHEBI:60203 name: D-glycero-alpha-D-manno-heptose 7-phosphate(2-) def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-alpha-D-manno-heptose 7-phosphate" RELATED [UniProt:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-QTNLNCNHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59955 relationship: is_conjugate_base_of CHEBI:43786 [Term] id: CHEBI:60204 name: D-glycero-beta-D-manno-heptose 7-phosphate(2-) def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate." [] synonym: "D-glycero-beta-D-manno-heptose 7-phosphate" RELATED [UniProt:] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-ZUHYCWGWSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:59955 relationship: is_conjugate_base_of CHEBI:60202 [Term] id: CHEBI:59957 name: D-glycero-D-manno-heptose 1,7-bisphosphate(4-) def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate." [] synonym: "D-glycero-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-NNPWBXLPSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:35157 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:4188 [Term] id: CHEBI:60207 name: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-) def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate." [] synonym: "D-glycero-alpha-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-ZUHYCWGWSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:59957 relationship: is_conjugate_base_of CHEBI:60205 [Term] id: CHEBI:60208 name: D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-) def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-beta-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:] synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-QTNLNCNHSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:59957 relationship: is_conjugate_base_of CHEBI:60206 [Term] id: CHEBI:59985 name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) def: "The dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate." [] synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [UniProt:] synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [ChEBI:] synonym: "C69H113NO17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCCUHBMBRNBLG-DOEOOMFYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15696 [Term] id: CHEBI:60023 name: CoA-glutathione(5-) def: "A pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3." [] synonym: "CoA-glutathione pentaanion" RELATED [ChEBI:] synonym: "CoA-glutathione" RELATED [UniProt:] synonym: "C31H46N10O22P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYKWMJBUIXNJOG-QEWSFFBISA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:17586 [Term] id: CHEBI:58335 name: sedoheptulose 1,7-bisphosphate(4-) def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3." [] synonym: "sedoheptulose 1,7-bisphosphate tetraanion" RELATED [ChEBI:] synonym: "1,7-di-O-phosphonato-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKHXOUGRECCASI-SHUUEZRQSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17969 is_a: CHEBI:58945 [Term] id: CHEBI:60047 name: N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) alt_id: CHEBI:62229 def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." [] synonym: "N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol" RELATED [UniProt:] synonym: "C63H103NO12P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEVJGTXBHJNFAZ-PSDVTIBRSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18723618 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16511 [Term] id: CHEBI:60043 name: 5'-acylphosphoadenosine(1-) def: "The conjugate base of a 5'-acylphosphoadenosine; major species at pH 7.3." [] synonym: "5'-acylphosphoadenosine" RELATED [UniProt:] synonym: "C11H12N5O8PR" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16406 is_a: CHEBI:58945 [Term] id: CHEBI:60057 name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate dianion" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [UniProt:] synonym: "C71H116N2O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CALMUTCFVFZDOC-NFHVHFPYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16073 [Term] id: CHEBI:57666 name: N-acyl-D-mannosamine 6-phosphate(2-) def: "Dianionic form of any N-acyl-D-mannosamine 6-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "N-acyl-D-mannosamine 6-phosphate dianion" RELATED [ChEBI:] synonym: "C7H11NO9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16173 [Term] id: CHEBI:57634 name: beta-D-fructofuranose 6-phosphate(2-) def: "Dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups." [] synonym: "beta-D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 6-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6422468 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16084 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:28645 [Term] id: CHEBI:57642 name: glycerone phosphate(2-) def: "A dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "glycerone phosphate dianion" RELATED [ChEBI:] synonym: "glycerone phosphate" RELATED [UniProt:] synonym: "3-hydroxy-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:DIHYDROXY-ACETONE-PHOSPHATE "MetaCyc" xref: Beilstein:4428349 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16108 is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:57651 name: 2-deoxy-D-ribose 5-phosphate(2-) def: "Dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3." [] synonym: "2-deoxy-D-ribose 5-phosphate dianion" RELATED [ChEBI:] synonym: "2-deoxy-5-O-phosphonato-D-erythro-pentose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALQNUOMIEBHXQG-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3670922 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16132 is_a: CHEBI:58945 [Term] id: CHEBI:57654 name: undecaprenyl phosphate(2-) def: "Dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "all-trans-undecaprenyl phosphate(2-)" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "undecaprenyl phosphate dianion" RELATED [ChEBI:] synonym: "all-trans-undecaprenyl phosphate" RELATED [UniProt:] synonym: "all-trans-undecaprenyl phosphate" RELATED [ChEBI:] synonym: "C55H89O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPHFKCTOZIAFY-RDQGWRCRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4091427 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16141 is_a: CHEBI:58945 [Term] id: CHEBI:57656 name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-) def: "The conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3." [] synonym: "(2R,3S,5R,6S)-4-{[amino(iminio)methyl]amino}-2,3,5,6-tetrahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate anion" RELATED [ChEBI:] synonym: "C7H15N3O8P" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=LQSANMIGNWXLNF-CDRYSYESSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:26613 relationship: is_conjugate_base_of CHEBI:16143 [Term] id: CHEBI:57660 name: myo-inositol 1,3,4,6-tetrakisphosphate(8-) def: "Octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "myo-inositol 1,3,4,6-tetrakisphosphate octaanion" RELATED [ChEBI:] synonym: "myo-inositol 1,3,4,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-F" RELATED InChIKey [ChEBI:] xref: Beilstein:7071293 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16155 is_a: CHEBI:58945 is_a: CHEBI:25449 [Term] id: CHEBI:57665 name: neryl diphosphate(2-) def: "Dianion of neryl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "neryl diphosphate dianion" RELATED [ChEBI:] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-YFHOEESVSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:37531 relationship: is_conjugate_base_of CHEBI:16172 [Term] id: CHEBI:57667 name: dADP(3-) def: "Trianion of 2'-deoxyadenosine 5'-diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "2'-deoxyadenosine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "deoxyadenosine diphosphate(3-)" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dADP trianion" RELATED [ChEBI:] synonym: "C10H12N5O9P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEAPNUQQAICNR-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11523262 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16174 is_a: CHEBI:58945 is_a: CHEBI:37036 [Term] id: CHEBI:58273 name: D-ribose 5-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 5-phosphate; major species at pH 7.3." [] synonym: "D-ribose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribose 5-phosphate" RELATED [UniProt:] synonym: "D-ribose 5-phosphate dianion" RELATED [ChEBI:] synonym: "5-O-phosphonato-D-ribose" RELATED [ChEBI:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-LMVFSUKVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3675971 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17797 is_a: CHEBI:58945 [Term] id: CHEBI:60083 name: galactitol 1-phosphate(2-) def: "Dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "galactitol 1-phosphate dianion" RELATED [ChEBI:] synonym: "D-galactitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "galactitol 1-phosphate" RELATED [UniProt:] synonym: "1-O-phosphonato-D-galactitol" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-DPYQTVNSSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28663 [Term] id: CHEBI:60084 name: D-glucitol 6-phosphate(2-) def: "Dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "D-glucitol 6-phosphate dianion" RELATED [ChEBI:] synonym: "D-glucitol 6-phosphate" RELATED [UniProt:] synonym: "D-glucitol 6-phosphate" RELATED [IUPAC:] synonym: "6-O-phosphonato-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5566995 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17044 [Term] id: CHEBI:60100 name: alanyl poly(glycerol phosphate)(1-) def: "The conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3." [] synonym: "alanyl poly(glycerol phosphate) anions" RELATED [ChEBI:] synonym: "alanyl poly(glycerol phosphate) anion" RELATED [ChEBI:] synonym: "alanyl poly(glycerol phosphate)" RELATED [UniProt:] synonym: "HO(C6H12NO6P)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p-1/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPCGABBYVSDYMQ-AKGZTFGVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15338 [Term] id: CHEBI:57764 name: 1-deoxy-D-altro-heptulose 7-phosphate(2-) def: "Dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate dianion" RELATED [ChEBI:] synonym: "1-deoxy-7-O-phosphonato-D-altro-hept-2-ulose" RELATED [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" RELATED [UniProt:] synonym: "C7H13O9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIIZYFWCULOBMW-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16421 is_a: CHEBI:58945 is_a: CHEBI:35133 [Term] id: CHEBI:60110 name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) def: "Trianion of 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate arising from deprotonation of all three free phosphate OH groups; major species at pH 7.3." [] synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate" RELATED [UniProt:] synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate trianion" RELATED [ChEBI:] synonym: "C8H11O13P2R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:37393 [Term] id: CHEBI:57939 name: (2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate def: "The anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate." [] synonym: "(2S,3R)-2-ammonio-3-hydroxyoctadecyl phosphate" RELATED [ChEBI:] synonym: "(2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxy-1-(phosphonatooxy)octadecan-2-aminium" RELATED [ChEBI:] synonym: "C18H39NO5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16893 is_a: CHEBI:58945 [Term] id: CHEBI:58179 name: all-trans-hexaprenyl diphosphate(3-) def: "The trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3." [] synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate trianion" RELATED [ChEBI:] synonym: "all-trans-hexaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H49O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFSMHKFTZROKJ-MMSZMYIBSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17528 is_a: CHEBI:58945 [Term] id: CHEBI:57907 name: all-trans-pentaprenyl diphosphate(3-) def: "The trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3." [] synonym: "all-trans-geranylfarnesyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:] synonym: "all-trans-geranylfarnesyl pyrophosphate trianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "all-trans-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "all-trans-farnesylgeranyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "all-trans-farnesylgeranyl pyrophosphate trianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-farnesylgeranyl diphosphate trianion" RELATED [ChEBI:] synonym: "all-trans-farnesylgeranyl diphosphate(3-)" RELATED [ChEBI:] synonym: "all-trans-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:] synonym: "{[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl phosphonato]oxy}phosphonate(3-)" RELATED [ChEBI:] synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:] synonym: "C25H41O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16818 is_a: CHEBI:58945 [Term] id: CHEBI:60119 name: sphingosine 1-phosphate(1-) def: "The conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." [] synonym: "sphingosine 1-phosphate" RELATED [UniProt:] synonym: "sphingosine 1-phosphate anion" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-ammonio-3-hydroxyoctadec-4-en-1-yl phosphate" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYSYHSSBDVJSM-KRWOKUGFSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD3DJ-11366 "MetaCyc" relationship: is_conjugate_base_of CHEBI:37550 is_a: CHEBI:58945 [Term] id: CHEBI:60199 name: acyl monophosphate(1-) def: "The monoanion of an acyl monophosphate compound arising from deprotonation of one of the phosphate OH groups." [] synonym: "CHO5PR" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:59918 [Term] id: CHEBI:14280 name: formyl phosphate(1-) def: "An acyl monophosphate(1-) that has formula CH2O5P." [] synonym: "formyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O5P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16729 relationship: is_conjugate_acid_of CHEBI:24090 is_a: CHEBI:60199 [Term] id: CHEBI:13711 name: acetyl phosphate(1-) def: "An acyl monophosphate(1-) that has formula C2H4O5P." [] synonym: "acetyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:22191 relationship: is_conjugate_base_of CHEBI:15350 is_a: CHEBI:60199 [Term] id: CHEBI:175763 name: 2-trans,6-trans-farnesyl diphosphate(3-) def: "An organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate." [] synonym: "farnesyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "(E,E)-farnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI:] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [UniProt:] synonym: "trans,trans-farnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "(2-trans,6-trans)-farnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "(2E,6E)-farnesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17407 [Term] id: CHEBI:57701 name: 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate def: "The conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway." [] synonym: "EPSP(4-)" RELATED [ChEBI:] synonym: "5-enolpyruvyl shikimate-3-phosphate" RELATED [ChEBI:] synonym: "(3R,4S,5R)-5-[(1-carboxylatoethenyl)oxy]-4-hydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUTYKIXIUDQOLK-PRJMDXOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:17586643 "PubMed citation" relationship: is_conjugate_base_of CHEBI:16257 is_a: CHEBI:58945 [Term] id: CHEBI:57673 name: dGMP(2-) def: "Dianion of 2'-deoxyguanosine 5'-monophosphate arising from deprotonation of the phosphate OH groups." [] synonym: "2'-deoxy-5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "dGMP dianion" RELATED [ChEBI:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7349077 "Beilstein Registry Number" xref: Beilstein:3575246 "Beilstein Registry Number" xref: Gmelin:358375 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16192 is_a: CHEBI:58945 [Term] id: CHEBI:57677 name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-) def: "Dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups." [] synonym: "sn-3-O-(geranylgeranyl)glycerol 1-phosphate dianion" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H39O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-UAQSTNRTSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1031158 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16206 is_a: CHEBI:58945 [Term] id: CHEBI:57683 name: dolichyl phosphate(2-) def: "Dianion of dolichyl phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "alpha-[2-methyl-4-(phosphonatooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichyl phosphate dianion" RELATED [ChEBI:] synonym: "C20H35O4P(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/p-2/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=GYBNOAFGEKAZTA-QOLULZROSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16214 [Term] id: CHEBI:57684 name: beta-D-glucose 1-phosphate(2-) def: "Dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "1-O-phosphonato-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucose 1-phosphate dianion" RELATED [ChEBI:] synonym: "beta-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-DVKNGEFBSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1688547 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16218 is_a: CHEBI:58945 [Term] id: CHEBI:57685 name: sn-glycerol 1-phosphate(2-) def: "The dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "(2S)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 1-phosphate dianion" RELATED [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3543395 "Beilstein Registry Number" xref: MetaCyc:SN-GLYCEROL-1-PHOSPHATE "MetaCyc" relationship: is_conjugate_base_of CHEBI:16221 is_a: CHEBI:58945 [Term] id: CHEBI:57692 name: FAD(3-) def: "Trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen." [] synonym: "FAD" RELATED [UniProt:] synonym: "FAD trianion" RELATED [ChEBI:] synonym: "C27H30N9O15P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMGVNJNCCGXBHD-UYBVJOGSSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16238 is_a: CHEBI:58945 [Term] id: CHEBI:57693 name: D-arabinose 5-phosphate(2-) def: "Dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "5-O-phosphonato-D-arabinose" RELATED [ChEBI:] synonym: "D-arabinose 5-phosphate" RELATED [UniProt:] synonym: "D-arabinose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabinose 5-phosphate dianion" RELATED [ChEBI:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5750787 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16241 is_a: CHEBI:58945 [Term] id: CHEBI:57695 name: D-ribitol 5-phosphate(2-) def: "Dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphonato-D-ribitol" RELATED [ChEBI:] synonym: "D-ribitol 5-phosphate dianion" RELATED [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-LMVFSUKVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5747207 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16246 is_a: CHEBI:58945 [Term] id: CHEBI:57707 name: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-) def: "Dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3." [] synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate dianion" RELATED [ChEBI:] synonym: "C43H71O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-RQZHECMVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16266 is_a: CHEBI:58945 [Term] id: CHEBI:57711 name: all-trans-octaprenyl diphosphate(2-) def: "Trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3" [] synonym: "all-trans-octaprenyl diphosphate" RELATED [UniProt:] synonym: "all-trans-octaprenyl diphosphate dianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H65O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=IKKLDISSULFFQO-DJMILUHSSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16275 is_a: CHEBI:58945 [Term] id: CHEBI:57720 name: alpha-D-ribose 1-phosphate(2-) def: "Dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "alpha-D-ribofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-ribose 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphonato-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6893776 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16300 is_a: CHEBI:58945 [Term] id: CHEBI:57723 name: sucrose 6(F)-phosphate(2-) def: "Dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "6-O-phosphonato-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sucrose 6(F)-phosphate dianion" RELATED [ChEBI:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJTTXANTBQDXME-UGDNZRGBSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3918937 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16308 is_a: CHEBI:58945 [Term] id: CHEBI:57733 name: myo-inositol 1,3,4,5,6-pentakisphosphate(10-) def: "The anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3." [] synonym: "myo-inositol 1,3,4,5,6-pentakisphosphate decaanion" RELATED [ChEBI:] synonym: "myo-inositol 1,3,4,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-KXXVROSKSA-D" RELATED InChIKey [ChEBI:] xref: Beilstein:7685231 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16322 is_a: CHEBI:58945 [Term] id: CHEBI:57734 name: alpha-D-hexose 1-phosphate(2-) def: "The dianion of a alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "alpha-D-hexose 1-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OCC1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-SQHQMROCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16326 is_a: CHEBI:58945 [Term] id: CHEBI:57737 name: D-xylulose 5-phosphate(2-) def: "Dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "D-threo-pentos-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphonato-D-threo-pentos-2-ulose" RELATED [ChEBI:] synonym: "D-xylulose 5-phosphate dianion" RELATED [ChEBI:] synonym: "5-O-phosphonato-D-xylulose" RELATED [ChEBI:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5752091 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16332 is_a: CHEBI:58945 [Term] id: CHEBI:57746 name: 3',5'-cyclic GMP(1-) def: "The conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3." [] synonym: "3',5'-cyclic GMP anion" RELATED [ChEBI:] synonym: "guanosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7235136 "Beilstein Registry Number" xref: Gmelin:1336501 "Gmelin Registry Number" xref: Beilstein:4030890 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16356 [Term] id: CHEBI:456215 name: AMP(2-) def: "The dianion which results from the removal of two protons from the phosphate group of AMP." [] synonym: "AMP dianion" RELATED [ChEBI:] synonym: "Adenosine-5-monophosphate(2-)" RELATED [ChEBI:] synonym: "5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine-5-monophosphate dianion" RELATED [ChEBI:] synonym: "AMP" RELATED [UniProt:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00045 "HMDB" xref: MetaCyc:AMP "MetaCyc" relationship: is_conjugate_base_of CHEBI:16027 is_a: CHEBI:58945 [Term] id: CHEBI:57766 name: 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-) def: "Dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(imidazol-4-yl)-2-oxopropyl phosphate dianion" RELATED [ChEBI:] synonym: "C6H7N2O5P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16426 is_a: CHEBI:58945 [Term] id: CHEBI:60369 name: trans,poly-cis-decaprenyl diphosphate(3-) def: "Trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "trans,polycis-decaprenyl diphosphate" RELATED [UniProt:] synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-decaprenyl diphosphate" RELATED [SUBMITTER:] synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-BBIBYTCUSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60459 [Term] id: CHEBI:60373 name: lipid IVA oxoanion def: "Any oxoanion formed by loss of one or more protons from the phosphate groups of a lipid IVA compound." [] synonym: "lipid IVA oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58603 name: lipid IVA(4-) def: "Tetraanion of lipid IVA." [] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H126N2O23P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJWZTLXIROHIL-QDORLFPLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29056 is_a: CHEBI:60373 [Term] id: CHEBI:60364 name: (KDO)-lipid IVA(5-) def: "(KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3." [] synonym: "(KDO)-lipid IVA" RELATED [UniProt:] synonym: "C76H137N2O30P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPNCBCJEDRRCDW-ACUQGRCXSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:60373 relationship: is_conjugate_base_of CHEBI:27439 [Term] id: CHEBI:61589 name: 4-phospho-(KDO)-lipid IVA(7-) def: "The lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3." [] synonym: "4-phospho-(KDO)-lipid IVA" RELATED [UniProt:] synonym: "phospho-3-deoxy-D-manno-octulosonyl-lipid IVA" RELATED [ChEBI:] synonym: "C76H136N2O33P3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAPZNWXPUSJMBU-ACUQGRCXSA-G" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12286 "MetaCyc" xref: SUBMITTER:10952982 "PubMed citation" is_a: CHEBI:60373 relationship: has_functional_parent CHEBI:60364 [Term] id: CHEBI:60365 name: (KDO)2-lipid IVA(6-) def: "(KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." [] synonym: "(KDO)2-lipid IVA" RELATED [UniProt:] synonym: "C84H148N2O37P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAOLJGCZESYRFT-VHSKNIDJSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:60373 relationship: is_conjugate_base_of CHEBI:28526 [Term] id: CHEBI:60367 name: (KDO)3-lipid IVA(7-) def: "(KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." [] synonym: "(KDO)3-lipid IVA" RELATED [UniProt:] synonym: "C92H159N2O44P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTDOFKNPMAETP-SGONGESZSA-G" RELATED InChIKey [ChEBI:] is_a: CHEBI:60373 relationship: is_conjugate_base_of CHEBI:60362 [Term] id: CHEBI:60368 name: (KDO)4-lipid IVA(8-) def: "(KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." [] synonym: "(KDO)4-lipid IVA" RELATED [UniProt:] synonym: "C100H170N2O51P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYLUQSNCPDWDDX-CHQVSXKGSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:60373 relationship: is_conjugate_base_of CHEBI:60363 [Term] id: CHEBI:60374 name: 2-cis,6-cis-farnesyl diphosphate(3-) def: "Trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2-cis,6-cis-farnesyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2Z,6Z)-farnesyl diphosphate" RELATED [UniProt:] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-FBXUGWQNSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9444 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:19511 [Term] id: CHEBI:60377 name: CMP(2-) alt_id: CHEBI:58120 def: "The dianion which results from the removal of two protons from the phosphate group of CMP; major species at pH 7.3." [] synonym: "Cytidine-5-monophosphate(2-)" RELATED [ChEBI:] synonym: "Cytidine-5-monophosphate dianion" RELATED [ChEBI:] synonym: "5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP dianion" RELATED [ChEBI:] synonym: "CMP" RELATED [UniProt:] synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:] synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IERHLVCPSMICTF-XVFCMESISA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17361 [Term] id: CHEBI:60385 name: di-trans,poly-cis-tridecaprenyl diphosphate(3-) def: "Trianion of di-trans,poly-cis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "di-trans,poly-cis-tridecaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "ditrans,polycis-tridecaprenyl diphosphate" RELATED [UniProt:] synonym: "C65H105O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNALTJEOIIEJL-AIPXUUHZSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19447338 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60460 [Term] id: CHEBI:60386 name: di-trans,poly-cis-dodecaprenyl diphosphate(3-) def: "Trianion of di-trans,poly-cis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "di-trans,poly-cis-dodecaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "ditrans,polycis-dodecaprenyl diphosphate" RELATED [UniProt:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H97O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-" RELATED InChI [ChEBI:] synonym: "InChIKey=WURMRKUXTPWSRM-VAWIHWGVSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19447338 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60461 [Term] id: CHEBI:60387 name: di-trans,poly-cis-tetradecaprenyl diphosphate(3-) def: "Trianion of di-trans,poly-cis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "di-trans,poly-cis-tetradecaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,polycis-tetradecaprenyl diphosphate" RELATED [UniProt:] synonym: "C70H113O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKGBQNORGVQHY-OFOSNDHYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19447338 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60462 [Term] id: CHEBI:60388 name: tri-trans,poly-cis-undecaprenyl diphosphate(3-) def: "Trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "tritrans,heptacis-undecaprenyl diphosphate" RELATED [UniProt:] synonym: "tri-trans,poly-cis-undecaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-RTRZQXHFSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11114943 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60464 [Term] id: CHEBI:60392 name: di-trans,poly-cis-undecaprenyl phosphate(2-) def: "Dianion of di-trans,poly-cis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,octacis-undecaprenyl phosphate" RELATED [UniProt:] synonym: "di-trans,poly-cis-undecaprenyl phosphate dianion" RELATED [ChEBI:] synonym: "C55H89O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPHFKCTOZIAFY-NTDVEAECSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11535605 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60468 [Term] id: CHEBI:60394 name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate(1-) def: "Conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate; major species at pH 7.3." [] synonym: "4-deoxy-4-formamido-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [UniProt:] synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate anion" RELATED [ChEBI:] synonym: "C61H99NO8P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@H]1CO[C@@H](OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11535605 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60469 [Term] id: CHEBI:60332 name: alpha-D-mannose 6-phosphate(2-) def: "Dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3." [] synonym: "alpha-D-mannose 6-phosphate dianion" RELATED [ChEBI:] synonym: "alpha-D-mannopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 6-phosphate" RELATED [UniProt:] synonym: "6-O-phosphonato-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-PQMKYFCFSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5854714 "Beilstein Registry Number" xref: SUBMITTER:MANNOSE-6P "MetaCyc" relationship: is_conjugate_base_of CHEBI:43896 is_a: CHEBI:58945 [Term] id: CHEBI:60470 name: 6-hydroxy-FAD(3-) def: "The trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD." [] synonym: "6-hydroxy-FAD" RELATED [UniProt:] synonym: "6-HO-FAD(3-)" RELATED [ChEBI:] synonym: "6-HO-FAD trianion" RELATED [ChEBI:] synonym: "6-OH-FAD(3-)" RELATED [ChEBI:] synonym: "6-OH-FAD trianion" RELATED [ChEBI:] synonym: "6-hydroxy-FAD trianion" RELATED [ChEBI:] synonym: "C27H30N9O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUQAFCODKUVPLP-OKXKTURISA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:40260 [Term] id: CHEBI:58210 name: FMN(3-) def: "The trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN)." [] synonym: "FMN trianion" RELATED [ChEBI:] synonym: "riboflavin 5'-monophosphate trianion" RELATED [ChEBI:] synonym: "flavin mononucleotide(3-)" RELATED [ChEBI:] synonym: "riboflavin 5'-phosphate(3-)" RELATED [ChEBI:] synonym: "flavin mononucleotide trianion" RELATED [ChEBI:] synonym: "FMN" RELATED [UniProt:] synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI:] synonym: "riboflavin 5'-monophosphate(3-)" RELATED [ChEBI:] synonym: "riboflavin 5'-phosphate trianion" RELATED [ChEBI:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18N4O9P" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANKZYBDXHMZBDK-SCRDCRAPSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17621 relationship: has_role CHEBI:23354 [Term] id: CHEBI:58307 name: FADH2(2-) def: "The organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2)." [] synonym: "dihydroflavin adenine dinucleotide(2-)" RELATED [ChEBI:] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-dihydro-FAD dianion" RELATED [ChEBI:] synonym: "dihydroflavin adenine dinucleotide dianion" RELATED [ChEBI:] synonym: "FADH2 dianion" RELATED [ChEBI:] synonym: "FADH2" RELATED [UniProt:] synonym: "(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate" RELATED [ChEBI:] synonym: "1,5-dihydro-FAD(2-)" RELATED [ChEBI:] synonym: "C27H33N9O15P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRHBJKEMOYQH-UYBVJOGSSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17877 [Term] id: CHEBI:60471 name: dUDP(3-) def: "The trianion resulting from the deprotonation of the phosphate hydrroxy groups of 2'-deoxyuridine 5'-diphosphate (dUDP)." [] synonym: "2'-deoxyuridine 5'-diphosphate trianion" RELATED [ChEBI:] synonym: "dUDP" RELATED [UniProt:] synonym: "dUDP trianion" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyuridine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "C9H11N2O11P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28850 [Term] id: CHEBI:57776 name: N-acetyl-alpha-D-glucosamine 1-phosphate(2-) def: "Dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate dianion" RELATED [ChEBI:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-FMDGEEDCSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3702875 "Beilstein Registry Number" is_a: CHEBI:58945 [Term] id: CHEBI:57781 name: N-methylethanolaminium phosphate(1-) def: "Conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." [] synonym: "[2-(methylazaniumyl)ethyl] phosphate" RELATED [ChEBI:] synonym: "2-(methylammonio)ethyl phosphate" RELATED [ChEBI:] synonym: "N-methylethanolaminium phosphate anion" RELATED [ChEBI:] synonym: "2-(methylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9NO4P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZDCAHRLLXEQFY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16463 is_a: CHEBI:58945 [Term] id: CHEBI:57785 name: decaprenol phosphate(2-) def: "Dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "decaprenol phosphate dianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H81O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=XBEJBEIXLWRYBT-CMVHWAPMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16477 [Term] id: CHEBI:57792 name: 1-deoxy-D-xylulose 5-phosphate(2-) def: "Dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "1-deoxy-5-O-phosphonato-D-xylulose" RELATED [ChEBI:] synonym: "1-deoxy-D-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-xylulose 5-phosphate dianion" RELATED [ChEBI:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11127452 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16493 is_a: CHEBI:58945 [Term] id: CHEBI:57798 name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-) def: "Decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1D-myo-inositol 1,2,4,5,6-pentakisphosphate decaanion" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-XCMZKKERSA-D" RELATED InChIKey [ChEBI:] xref: Beilstein:8035381 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16507 is_a: CHEBI:58945 [Term] id: CHEBI:57828 name: D-hamamelose 2(1)-phosphate(2-) def: "Dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2-C-[(phosphonatooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-hamamelose 2(1)-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIOZVCDMYGAYCJ-HSUXUTPPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16588 is_a: CHEBI:58945 [Term] id: CHEBI:57829 name: L-xylulose 5-phosphate(2-) def: "Dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "5-O-phosphonato-L-xylulose" RELATED [IUPAC:] synonym: "5-O-phosphonato-L-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "L-threo-pentos-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylulose 5-phosphate dianion" RELATED [ChEBI:] synonym: "L-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-WHFBIAKZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16593 is_a: CHEBI:58945 [Term] id: CHEBI:57831 name: glycerol 1,2-cyclic phosphate(1-) def: "Conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3." [] synonym: "glycerol 1,2-cyclic phosphate anion" RELATED [ChEBI:] synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O5P" RELATED FORMULA [ChEBI:] synonym: "OCC1COP([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXLGNXWMKNZOAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7476811 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16597 is_a: CHEBI:58945 [Term] id: CHEBI:57841 name: 4-amino-2-methyl-5-diphosphonatomethylpyrimidine(3-) def: "Trianion of 4-amino-2-methyl-5-diphosphomethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-methyl-5-diphosphonatomethylpyrimidine trianion" RELATED [ChEBI:] synonym: "C6H8N3O7P2" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AGQJQCFEPUVXNK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:7229943 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16629 is_a: CHEBI:58945 [Term] id: CHEBI:60487 name: adenosylcobinamide guanosyl diphosphate(1-) def: "An organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "adenosylcobinamide-GDP" RELATED [UniProt:] synonym: "adenosine-GDP-cobinamide(1-)" RELATED [ChEBI:] synonym: "adenosylcobinamide-GDP(1-)" RELATED [ChEBI:] synonym: "C68H95CoN21O21P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:2479 [Term] id: CHEBI:60488 name: cob(I)alamin(1-) def: "Monoanion of cob(I)alamin arising from deprotonation of the phosphate OH group; major species at pH 7.3." [] synonym: "cob(I)alamin" RELATED [UniProt:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:15982 [Term] id: CHEBI:57846 name: L-fuculose 1-phosphate(2-) def: "Dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "6-deoxy-1-O-phosphonato-L-tagatose" RELATED [IUPAC:] synonym: "6-deoxy-L-tagatose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fuculose 1-phosphate dianio" RELATED [ChEBI:] synonym: "C6H11O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-LFRDXLMFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16647 is_a: CHEBI:58945 [Term] id: CHEBI:49100 name: adenosylcobalamin 5'-phosphate synonym: "vitamin B12 coenzyme 5'-phosphate" RELATED [ChemIDplus:] synonym: "cobamamide 5'-phosphate" RELATED [ChemIDplus:] synonym: "AdoCbl-5'P" RELATED [ChemIDplus:] synonym: "C72H101CoN18O20P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:39044-48-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:18408 is_a: CHEBI:58945 relationship: is_conjugate_acid_of CHEBI:60493 [Term] id: CHEBI:60493 name: adenosylcobalamin 5'-phosphate(2-) def: "The conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group." [] synonym: "adenosylcobalamin 5'-phosphate" RELATED [UniProt:] synonym: "C72H99CoN18O20P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:49100 [Term] id: CHEBI:60494 name: 5-hydroxybenzimidazolylcob(I)amide(1-) def: "The anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3." [] synonym: "5-hydroxybenzimidazolylcob(I)amide" RELATED [UniProt:] synonym: "C60H84CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17679 [Term] id: CHEBI:60496 name: cyanocob(III)alamin(1-) def: "The anion of cyanocob(III)alamin with overall charge -1, arising from deprotonation of the phosphate OH group; major species at pH 7.3." [] synonym: "cyanocob(III)alamin" RELATED [UniProt:] synonym: "C63H88CoN14O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17439 [Term] id: CHEBI:57865 name: UMP(2-) def: "Dianion of UMP arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "uridine 5'-phosphate" RELATED [ChEBI:] synonym: "5'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "UMP dianion" RELATED [ChEBI:] synonym: "5'-uridylate" RELATED [ChEBI:] synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3570858 "Beilstein Registry Number" xref: Gmelin:341500 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16695 is_a: CHEBI:58945 [Term] id: CHEBI:57870 name: D-ribulose 1,5-bisphosphate(4-) def: "Tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3." [] synonym: "1,5-di-O-phosphonato-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-di-O-phosphonato-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose 1,5-bisphosphate tetraanion" RELATED [ChEBI:] synonym: "D-erythro-pentulose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O11P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAHZABJORDUQGO-NQXXGFSBSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:6074145 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16710 is_a: CHEBI:58945 [Term] id: CHEBI:57874 name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-) def: "Dianion of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "C9H17O11P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-VMQOHUEUSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16720 [Term] id: CHEBI:57876 name: CDP-ethanolamine(1-) def: "Conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." [] synonym: "5'-O-({[(2-ammonioethoxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-ethanolamine cation" RELATED [ChEBI:] synonym: "C11H19N4O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16732 is_a: CHEBI:58945 [Term] id: CHEBI:57882 name: erythro-5-phosphonatoooxy-L-lysinium(1-) def: "Conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3." [] synonym: "(2S,5R)-2,6-diazaniumyl-5-(phosphonatooxy)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLPXLNNUXMDSPG-UHNVWZDZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16752 is_a: CHEBI:58945 [Term] id: CHEBI:57886 name: 2'-deoxy-5-methyl-5'-cytidylate(2-) def: "Dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2'-deoxy-5-methyl-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-methyl-5'-cytidylate dianion" RELATED [ChEBI:] synonym: "2'-deoxy-5-methylcytidine 5'-phosphate" RELATED [ChEBI:] synonym: "C10H14N3O7P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGDVNLHBCKWZDA-XLPZGREQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16764 is_a: CHEBI:58945 [Term] id: CHEBI:58130 name: myo-inositol hexakisphosphate(12-) def: "The organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol." [] synonym: "1D-myo-inositol hexakisphosphate" RELATED [UniProt:] synonym: "myo-inositol hexakisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol hexakisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl] phosphate" RELATED [ChEBI:] synonym: "(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O24P6" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=IMQLKJBTEOYOSI-GPIVLXJGSA-B" RELATED InChIKey [ChEBI:] xref: Beilstein:3886124 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17401 is_a: CHEBI:58945 [Term] id: CHEBI:60522 name: phosphatidylglycerol phosphate(3-) def: "The organophosphate oxoanion of charge -3 formed by loss of a 3 protons from the OH groups of the phosphate functions." [] synonym: "phosphatidylglycerol phosphate" RELATED [UniProt:] synonym: "C8H11O13P2R2" RELATED FORMULA [ChEBI:] synonym: "OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17264 [Term] id: CHEBI:60525 name: molybdenum cofactor(2-) def: "Molybdenum cofactor MoCo protonated to pH 7.3." [] synonym: "MoCo" RELATED [SUBMITTER:] synonym: "molybdenum cofactor" RELATED [UniProt:] synonym: "C10H11MoN5O8PS3" RELATED FORMULA [ChEBI:] xref: SUBMITTER:3HBP "PDB" xref: SUBMITTER:20356030 "PubMed citation" xref: PDBeChem:MSS "PDBeChem" xref: SUBMITTER:3HBG "PDB" xref: SUBMITTER:3HBQ "PDB" is_a: CHEBI:58945 is_a: CHEBI:21437 [Term] id: CHEBI:57895 name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-) def: "Octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1D-myo-inositol 1,3,4,5-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate octaanion" RELATED [ChEBI:] synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIPFCGZLFXVXBG-CNWJWELYSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16783 is_a: CHEBI:58945 [Term] id: CHEBI:295975 name: choline phosphate(1-) def: "The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3." [] synonym: "2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:] synonym: "choline phosphate" RELATED [UniProt:] synonym: "C5H13NO4P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:9357523 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18132 [Term] id: CHEBI:57918 name: alpha-ribazole 5'-phosphate(2-) def: "Dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "alpha-ribazole 5'-phosphate dianion" RELATED [ChEBI:] synonym: "5,6-dimethyl-1-(5-O-phosphonato-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O7P" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16837 is_a: CHEBI:58945 [Term] id: CHEBI:597326 name: pyridoxal 5'-phosphate(2-) def: "The dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate." [] synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxal 5'-phosphate dianion" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion" RELATED [ChEBI:] synonym: "pyridoxal 5'-phosphate" RELATED [UniProt:] synonym: "C8H8NO6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:19144516 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18405 [Term] id: CHEBI:57955 name: 6-O-phosphonato-D-glucono-1,5-lactone(2-) def: "Dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate" RELATED [IUPAC:] synonym: "6-O-phosphono-D-glucono-1,5-lactone" RELATED [UniProt:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-glucono-1,5-lactone dianion" RELATED [ChEBI:] synonym: "C6H9O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16938 is_a: CHEBI:58945 [Term] id: CHEBI:57957 name: lipid X(2-) def: "Dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid X dianion" RELATED [ChEBI:] synonym: "C34H64NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEHQDWUWJVPREQ-XQJZMFRCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16942 is_a: CHEBI:58945 [Term] id: CHEBI:57962 name: 5-hydroxymethyldeoxycytidylate(2-) def: "Dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "2'-deoxy-5-(hydroxymethyl)-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-phosphate" RELATED [ChEBI:] synonym: "5-hydroxymethyldeoxycytidylate dianion" RELATED [ChEBI:] synonym: "C10H14N3O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTIWPBKNTZFNRI-XLPZGREQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16952 is_a: CHEBI:58945 [Term] id: CHEBI:246422 name: dUMP(2-) def: "Dianion of deoxyuridine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "deoxyuridine 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxyuridine 5'-phosphate dianion" RELATED [ChEBI:] synonym: "dUMP dianion" RELATED [ChEBI:] synonym: "dUMP" RELATED [UniProt:] synonym: "deoxyuridylate" RELATED [ChEBI:] synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4011255 "Beilstein Registry Number" xref: Gmelin:338416 "Gmelin Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17622 [Term] id: CHEBI:231935 name: glycerol 1-phosphate(2-) def: "Dianion of glycerol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "glycerol 1-phosphate dianion" RELATED [ChEBI:] synonym: "2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol 1-phosphate" RELATED [UniProt:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1873731 "Beilstein Registry Number" xref: Gmelin:602374 "Gmelin Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:14336 [Term] id: CHEBI:162247 name: 2-cis,6-trans-farnesyl diphosphate(3-) def: "Trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "2-cis,6-trans-farnesyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,6E)-farnesyl diphosphate" RELATED [UniProt:] synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-PVMFERMNSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:12225173 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:19515 [Term] id: CHEBI:370252 name: xylitol 5-phosphate(2-) def: "Dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "D-xylitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "xylitol 5-phosphate" RELATED [UniProt:] synonym: "5-O-phosphonato-D-xylitol" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-VPENINKCSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3673341 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:17151 relationship: is_conjugate_base_of CHEBI:16772 [Term] id: CHEBI:203600 name: 1D-myo-inositol 1,4,5-trisphosphate(6-) def: "Hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1D-myo-inositol 1,4,5-triphosphate hexaanion" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,4,5-trisphosphate hexaanion" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,4,5-tris(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,4,5-triphosphate(6-)" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,4,5-trisphosphate" RELATED [UniProt:] synonym: "C6H9O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-H" RELATED InChIKey [ChEBI:] xref: Beilstein:4303027 "Beilstein Registry Number" is_a: CHEBI:25450 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16595 [Term] id: CHEBI:57980 name: L-histidinol phosphate(1-) def: "Conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3." [] synonym: "L-histidinol phosphate anion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N3O4P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNDERHTHMWBSI-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16996 is_a: CHEBI:58945 [Term] id: CHEBI:57995 name: all-trans-undecaprenyl diphosphate(3-) def: "Trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "all-trans-undecaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-RDQGWRCRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17047 is_a: CHEBI:58945 [Term] id: CHEBI:58002 name: L-erythrulose 1-phosphate(2-) def: "Dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "(3S)-3,4-dihydroxy-2-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythrulose 1-phosphate dianion" RELATED [ChEBI:] synonym: "L-erythrulose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17063 is_a: CHEBI:58945 [Term] id: CHEBI:58003 name: 3',5'-cyclic CMP(1-) def: "The conjugate base of 3',5'-cyclic CMP; major species at pH 7.3." [] synonym: "cytidine 3',5'-phosphate(1-)" RELATED [ChEBI:] synonym: "3',5'-cyclic CMP anion" RELATED [ChEBI:] synonym: "cytidine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:5999856 "Reaxys Registry Number" xref: CiteXplore:7870041 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17065 [Term] id: CHEBI:58011 name: (1R,2R,3R)-prephytoene diphosphate(3-) def: "Trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] synonym: "(1R,2R,3R)-prephytoene diphosphate" RELATED [UniProt:] synonym: "(1R,2R,3R)-prephytoene diphosphate trianion" RELATED [ChEBI:] synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H65O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17090 is_a: CHEBI:58945 [Term] id: CHEBI:58017 name: 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-) def: "Pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "5-O-phosphonato-alpha-D-ribofuranosyl diphosphate pentaanion" RELATED [ChEBI:] synonym: "5-phosphonatoribosyl 1-pyrophosphate" RELATED [ChEBI:] synonym: "5-phosphoribosyl 1-pyrophosphate" RELATED [ChEBI:] synonym: "C5H8O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17111 is_a: CHEBI:58945 [Term] id: CHEBI:58027 name: glyceraldehyde 3-phosphate(2-) def: "Dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "glyceraldehyde 3-phosphate dianion" RELATED [ChEBI:] synonym: "glyceraldehyde 3-phosphate" RELATED [ChEBI:] synonym: "2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16697986 "PubMed citation" xref: Reaxys:1876301 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17138 is_a: CHEBI:58945 [Term] id: CHEBI:58050 name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-) def: "The conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3." [] synonym: "dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" RELATED [UniProt:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H57NO9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-1/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJAFYRSZBSGAET-QQFUYBAXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17198 [Term] id: CHEBI:58053 name: IMP(2-) def: "Dianion of inosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "inosine 5'-phosphate" RELATED [ChEBI:] synonym: "IMP dianion" RELATED [ChEBI:] synonym: "inosine 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "inosine 5'-phosphate dianion" RELATED [ChEBI:] synonym: "5'-O-phosphonatoinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N4O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4163247 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17202 is_a: CHEBI:58945 [Term] id: CHEBI:58069 name: CDP(3-) def: "An organophosphate oxoanion arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate; major species at pH 7.3." [] synonym: "cytidine 5'-pyrophosphate(2-)" RELATED [ChEBI:] synonym: "cytidine 5'-pyrophosphate" RELATED [ChEBI:] synonym: "cytidine 5'-diphosphate" RELATED [ChEBI:] synonym: "5'-O-[(phosphonatooxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-diphosphate(2-)" RELATED [ChEBI:] synonym: "CDP trianion" RELATED [ChEBI:] synonym: "C9H12N3O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:4047405 "Reaxys Registry Number" xref: CiteXplore:18433830 "PubMed citation" xref: CiteXplore:8632770 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17239 is_a: CHEBI:58945 [Term] id: CHEBI:58079 name: butanoyl phosphate(2-) def: "Dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "butanoyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(butanoyloxy)phosphonate" RELATED [ChEBI:] synonym: "butanoyl phosphate dianion" RELATED [ChEBI:] synonym: "C4H7O5P" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSHMCUNOMIZJDJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17260 [Term] id: CHEBI:58083 name: glycerol 2-phosphate(2-) def: "Dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol 2-phosphate dianion" RELATED [ChEBI:] synonym: "glycerol 2-phosphate" RELATED [ChEBI:] synonym: "2-(phosphonatooxy)propane-1,3-diol" RELATED [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17270 [Term] id: CHEBI:58089 name: 5-phosphonato-D-ribosylaminium(1-) def: "Conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3." [] synonym: "5-O-phosphonato-D-ribofuranosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphonato-D-ribosylaminium anion" RELATED [ChEBI:] synonym: "5-phosphonato-D-ribosylaminium" RELATED [ChEBI:] synonym: "C5H11NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-SOOFDHNKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17284 is_a: CHEBI:58945 [Term] id: CHEBI:58096 name: dolichyl D-xylosyl phosphate(1-) def: "Conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichyl D-xylosyl phosphate anion" RELATED [ChEBI:] synonym: "dolichyl D-xylosyl phosphate" RELATED [UniProt:] synonym: "dolichyl D-xylosyl phosphate" RELATED [ChEBI:] synonym: "C25H44O8P(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNWDPUAQSUCTOR-ZZUDPSPVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17298 is_a: CHEBI:58945 [Term] id: CHEBI:58115 name: GMP(3-) def: "Dianion of guanosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "guanosine 5'-phosphate trianion" RELATED [ChEBI:] synonym: "5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "GMP trianion" RELATED [ChEBI:] synonym: "GMP" RELATED [ChEBI:] synonym: "guanosine 5'-phosphate" RELATED [ChEBI:] synonym: "guanosine 5'-phosphate(3-)" RELATED [ChEBI:] synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3598735 "Reaxys Registry Number" xref: CiteXplore:19527031 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17345 is_a: CHEBI:58945 [Term] id: CHEBI:58131 name: 2-methylpropanoyl phosphate(2-) def: "Dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "isobutyryl phosphate dianion" RELATED [ChEBI:] synonym: "2-methylpropanoyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropanoyl phosphate dianion" RELATED [ChEBI:] synonym: "isobutyryl phosphate" RELATED [ChEBI:] synonym: "isobutyryl phosphate(2-)" RELATED [ChEBI:] synonym: "C4H7O5P" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFNSOHPYYIZPLS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17402 [Term] id: CHEBI:58141 name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-) def: "Tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3." [] synonym: "P(1),P(4)-bis(5'-adenosyl) tetraphosphate tetraanion" RELATED [ChEBI:] synonym: "P(1),P(4)-bis(5'-adenosyl) tetraphosphate" RELATED [ChEBI:] synonym: "C20H24N10O19P4" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:7459962 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17422 is_a: CHEBI:58945 [Term] id: CHEBI:58165 name: 3',5'-cyclic AMP(1-) def: "The conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3." [] synonym: "3',5'-cyclic AMP anion" RELATED [ChEBI:] synonym: "adenosine 3',5'-cyclic monophosphate anion" RELATED [ChEBI:] synonym: "adenosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3',5'-cyclic monophosphate(1-)" RELATED [ChEBI:] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "C10H11N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3720459 "Reaxys Registry Number" xref: CiteXplore:7870041 "PubMed citation" xref: CiteXplore:7870042 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17489 is_a: CHEBI:58945 [Term] id: CHEBI:58169 name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-) def: "Dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3." [] synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate" RELATED [IUPAC:] synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17O11P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CO)(COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-XIBIAKPJSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17506 [Term] id: CHEBI:58189 name: GDP(3-) def: "Trianion of guanosine 5'-diphosphate arising from deprotonation of the three diphosphate OH groups; major species at pH 7.3." [] synonym: "guanosine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "GDP trianion" RELATED [ChEBI:] synonym: "5'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "guanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "guanosine 5'-diphosphate trianion" RELATED [ChEBI:] synonym: "C10H12N5O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:8632770 "PubMed citation" xref: CiteXplore:18433830 "PubMed citation" xref: Reaxys:4896956 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17552 is_a: CHEBI:58945 [Term] id: CHEBI:58190 name: O-phosphonatoethanaminium(1-) def: "Conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." [] synonym: "2-azaniumylethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonioethyl phosphate" RELATED [ChEBI:] synonym: "O-phosphonatoethanaminium" RELATED [ChEBI:] synonym: "C2H7NO4P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17553 is_a: CHEBI:58945 [Term] id: CHEBI:60721 name: all-trans-decaprenyl diphosphate(3-) def: "An organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3." [] synonym: "all-trans-decaprenyl diphosphate" RELATED [UniProt:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-CMVHWAPMSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9610 "MetaCyc" xref: SUBMITTER:C17432 "KEGG COMPOUND" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61011 [Term] id: CHEBI:58206 name: all-trans-heptaprenyl diphosphate(3-) def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3." [] synonym: "all-trans-heptaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "all-trans-heptaprenyl diphosphate" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H57O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17613 is_a: CHEBI:58945 [Term] id: CHEBI:58211 name: dolichyl beta-D-mannosyl phosphate(1-) def: "An organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3." [] synonym: "alpha-{4-[hydroxy(beta-D-mannopyranosyloxy)(phosphinato)oxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichyl beta-D-mannosyl phosphate" RELATED [UniProt:] synonym: "C26H46O9P(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-DCNFWXCGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17624 is_a: CHEBI:58945 [Term] id: CHEBI:58215 name: guanosine 3',5'-bis(diphosphate)(6-) def: "An organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3." [] synonym: "guanosine 3',5'-bis(diphosphate)" RELATED [UniProt:] synonym: "guanosine 3',5'-bis(diphosphate) hexaanion" RELATED [ChEBI:] synonym: "3',5'-bis-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O17P4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUFLLCUFNHESEH-UUOKFMHZSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17633 is_a: CHEBI:58945 [Term] id: CHEBI:58223 name: UDP(3-) def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate; major species at pH 7.3." [] synonym: "UDP" RELATED [UniProt:] synonym: "uridine 5'-diphosphate trianion" RELATED [ChEBI:] synonym: "5'-O-[(phosphonatooxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-diphosphate" RELATED [ChEBI:] synonym: "uridine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "UDP trianion" RELATED [ChEBI:] synonym: "C9H11N2O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCCTYIAWTASOJW-XVFCMESISA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:4895226 "Reaxys Registry Number" xref: CiteXplore:8632770 "PubMed citation" xref: MetaCyc:UDP "MetaCyc" relationship: is_conjugate_base_of CHEBI:17659 is_a: CHEBI:58945 [Term] id: CHEBI:58225 name: alpha-D-glucose 6-phosphate(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3." [] synonym: "alpha-D-glucose 6-phosphate dianion" RELATED [ChEBI:] synonym: "alpha-D-glucose 6-phosphate" RELATED [ChEBI:] synonym: "6-O-phosphonato-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:7519041 "Reaxys Registry Number" xref: CiteXplore:16697986 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17665 is_a: CHEBI:58945 [Term] id: CHEBI:58226 name: L-ribulose 5-phosphate(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3." [] synonym: "L-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphonato-L-ribulose" RELATED [IUPAC:] synonym: "L-ribulose 5-phosphate dianion" RELATED [ChEBI:] synonym: "5-O-phosphonato-L-erythro-pent-2-ulose" RELATED [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17666 is_a: CHEBI:58945 [Term] id: CHEBI:58228 name: carbamoyl phosphate(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3." [] synonym: "carbamoyl phosphate dianion" RELATED [ChEBI:] synonym: "carbamoyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2NO5P" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQKYPRQEYGKAF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:63082-13-3 "CAS Registry Number" xref: Reaxys:3944499 "Reaxys Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17672 [Term] id: CHEBI:58232 name: D-glucose 1,6-bisphosphate(4-) def: "A quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3." [] synonym: "2,6-di-O-phosphonato-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 1,6-bisphosphate" RELATED [ChEBI:] synonym: "D-glucose 1,6-bisphosphate tetraanion" RELATED [ChEBI:] synonym: "D-glucose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJHWKVNJCGZAFV-JGWLITMVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17680 is_a: CHEBI:58945 [Term] id: CHEBI:58247 name: beta-D-glucose 6-phosphate(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3." [] synonym: "6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucose 6-phosphate dianion" RELATED [ChEBI:] synonym: "beta-D-glucose 6-phosphate" RELATED [ChEBI:] synonym: "beta-D-glucopyranose 6- phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17719 is_a: CHEBI:58945 [Term] id: CHEBI:64794 name: salicin-6-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3." [] synonym: "salicin-6-phosphate dianion" RELATED [ChEBI:] synonym: "salicin-6-phosphate" RELATED [ChEBI:] synonym: "2-(hydroxymethyl)phenyl 6-O-phosphonato-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]-tetrahydropyran-2-yl]methoxyphosphonic acid(2-)" RELATED [MetaCyc:] synonym: "C13H17O10P" RELATED FORMULA [ChEBI:] synonym: "OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSJKOMDYZYBBLV-UJPOAAIJSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-1181 "MetaCyc" is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:58247 relationship: is_conjugate_base_of CHEBI:9003 [Term] id: CHEBI:58255 name: aldehydo-D-galactose 6-phosphate(2-) def: "An doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3." [] synonym: "aldehydo-D-galactose 6-phosphate dianion" RELATED [ChEBI:] synonym: "aldehydo-D-galactose 6-phosphate" RELATED [ChEBI:] synonym: "6-O-phosphonato-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose 6-phosphate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-KCDKBNATSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17733 is_a: CHEBI:58945 [Term] id: CHEBI:58259 name: dihydrostreptomycin 3'alpha,6-bisphosphate(1-) def: "An organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3." [] synonym: "(1R,2S,3S,4R,5S,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,6-dihydroxy-5-(phosphonatooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-[(phosphonatooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrostreptomycin 3'alpha,6-bisphosphate anion" RELATED [ChEBI:] synonym: "C21H42N7O18P2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDDYYKRGKUKSLN-TWBNDLJKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17751 [Term] id: CHEBI:58262 name: 2-C-methyl-D-erythritol 4-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3." [] synonym: "2-C-methyl-D-erythritol 4-phosphate" RELATED [ChEBI:] synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-methyl-D-erythritol 4-phosphate dianion" RELATED [ChEBI:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMWHRVNVKDKBRG-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:11127453 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17764 is_a: CHEBI:58945 [Term] id: CHEBI:58274 name: L-gamma-glutamyl phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-5-oxo-5-(phosphonatooxy)pentanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-glutamyl phosphate dianion" RELATED [ChEBI:] synonym: "C5H8NO7P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17798 is_a: CHEBI:58945 [Term] id: CHEBI:58278 name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3." [] synonym: "D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N2O6P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17805 is_a: CHEBI:58945 [Term] id: CHEBI:58282 name: 1D-myo-inositol 1,4-bisphosphate(4-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3." [] synonym: "1D-myo-inositol 1,4-bisphosphate" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,4-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,4-bisphosphate tetraanion" RELATED [ChEBI:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:9516655 "Reaxys Registry Number" xref: CiteXplore:12735994 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17816 is_a: CHEBI:58945 [Term] id: CHEBI:58285 name: 7-methylguanosine 5'-phosphate(1-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3." [] synonym: "7-methylguanosine 5'-phosphate anion" RELATED [ChEBI:] synonym: "7-methylguanosine 5'-phosphate" RELATED [UniProt:] synonym: "7-methylguanosine 5'-phosphate" RELATED [ChEBI:] synonym: "7-methyl-5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O8P" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKQNZVJJXPUQA-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:6023653 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17825 is_a: CHEBI:58945 [Term] id: CHEBI:58296 name: 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3." [] synonym: "4-methyl-5-(2-phosphonatooxyethyl)thiazole dianion" RELATED [ChEBI:] synonym: "4-methyl-5-(2-phosphonatooxyethyl)thiazole" RELATED [ChEBI:] synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncsc1CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4915737 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17857 is_a: CHEBI:58945 [Term] id: CHEBI:58311 name: CDP-glycerol(2-) def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3." [] synonym: "5'-O-({[(2,3-dihydroxypropoxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) diphosphate]" RELATED [ChEBI:] synonym: "CDP-glycerol dianion" RELATED [ChEBI:] synonym: "C12H19N3O13P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6?,7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPOUCCVONEPRK-JANFQQFMSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17885 is_a: CHEBI:58945 [Term] id: CHEBI:58312 name: 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3." [] synonym: "6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "6'-phosphonatocellobiose(2-)" RELATED [ChEBI:] synonym: "6'-phosphonatocellobiose dianion" RELATED [ChEBI:] synonym: "6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose dianion" RELATED [ChEBI:] synonym: "6'-O-phosphonatocellobiose(2-)" RELATED [ChEBI:] synonym: "6'-O-phosphonatocellobiose dianion" RELATED [ChEBI:] synonym: "6'-O-phosphonatocellobiose" RELATED [ChEBI:] synonym: "6'-phosphonatocellobiose" RELATED [ChEBI:] synonym: "4-O-(6-O-phosphonato-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-CUHNMECISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17888 is_a: CHEBI:58945 [Term] id: CHEBI:58313 name: L-rhamnulose 1-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3." [] synonym: "6-deoxy-1-O-phosphonato-L-sorbose" RELATED [IUPAC:] synonym: "L-rhamnulose 1-phosphate dianion" RELATED [ChEBI:] synonym: "6-deoxy-L-sorbose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-rhamnulose 1-phosphate" RELATED [ChEBI:] synonym: "C6H11O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-OTWZMJIISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17892 is_a: CHEBI:58945 [Term] id: CHEBI:60732 name: guanosine 3'-monophosphate(2-) def: "A guanosine 3'-phosphate compound in which the monophosphate group at the 3'-position carries a (2-) charge due to loss of two protons." [] synonym: "guanosine 3'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-O-phosphonatoguanosine" RELATED [IUPAC:] synonym: "3'-GMP" RELATED [UniProt:] synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPUTNZENXVHJC-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3708 "MetaCyc" xref: Reaxys:3918507 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28072 is_a: CHEBI:58945 [Term] id: CHEBI:58325 name: 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-) def: "An organophosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." [] synonym: "1-ammonio-1-deoxy-scyllo-inositol 4-phosphate anion" RELATED [ChEBI:] synonym: "1-azaniumyl-1-deoxy-scyllo-inositol 4- phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=AYESCHMRXGYEFV-CDRYSYESSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17928 [Term] id: CHEBI:58328 name: D-allose 6-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3." [] synonym: "D-allose 6-phosphate dianion" RELATED [ChEBI:] synonym: "6-O-phosphonato-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose 6-phosphate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-BGPJRJDNSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17942 is_a: CHEBI:58945 [Term] id: CHEBI:58330 name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3." [] synonym: "1-alpha-D-galactosyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-alpha-D-galactosyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate" RELATED [IUPAC:] synonym: "C9H17O11P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFHNNRXYOUPLDR-XIBIAKPJSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17954 [Term] id: CHEBI:58331 name: farnesyl triphosphate(3-) def: "An organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3." [] synonym: "farnesyl triphosphate trianion" RELATED [ChEBI:] synonym: "C15H26O10P3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17961 relationship: is_conjugate_acid_of CHEBI:61563 [Term] id: CHEBI:58336 name: alpha-D-galactose 1-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3." [] synonym: "1-O-phosphonato-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactose 1-phosphate dianion" RELATED [ChEBI:] synonym: "alpha-D-galactose 1-phosphate" RELATED [ChEBI:] synonym: "alpha-D-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3911527 "Reaxys Registry Number" xref: MetaCyc:GALACTOSE-1P "MetaCyc" relationship: is_conjugate_base_of CHEBI:17973 is_a: CHEBI:58945 [Term] id: CHEBI:58343 name: adenosine 3',5'-bismonophosphate(4-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3." [] synonym: "adenosine 3',5'-bisphosphate" RELATED [UniProt:] synonym: "3',5'-di-O-phosphonatoadenosine" RELATED [ChEBI:] synonym: "adenosine 3',5'-bismonophosphate" RELATED [ChEBI:] synonym: "adenosine 3',5'-bismonophosphate tetraanion" RELATED [ChEBI:] synonym: "C10H11N5O10P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17985 [Term] id: CHEBI:58345 name: D-ribose 1,5-diphosphate(4-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3." [] synonym: "D-ribose 1,5-bisphosphate" RELATED [UniProt:] synonym: "1,5-di-O-phosphonato-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribose 1,5-diphosphate" RELATED [ChEBI:] synonym: "D-ribose 1,5-diphosphate tetraanion" RELATED [ChEBI:] synonym: "D-ribofuranose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O11P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAAFZMYJJHWUPN-SOOFDHNKSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17994 is_a: CHEBI:58945 [Term] id: CHEBI:58349 name: NADP(3-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3." [] synonym: "2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "NADP trianion" RELATED [ChEBI:] synonym: "NADP(+)" RELATED [UniProt:] synonym: "C21H25N7O17P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:4122171 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18009 is_a: CHEBI:58945 [Term] id: CHEBI:60837 name: 2',3'-cyclic GMP(1-) def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group." [] synonym: "2',3'-cyclic GMP" RELATED [UniProt:] synonym: "(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic guanosine 2',3'-monophosphate(1-)" RELATED [ChEBI:] synonym: "cGMP(1-)" RELATED [ChEBI:] synonym: "guanosine 2',3'-cyclic monophosphate(1-)" RELATED [ChEBI:] synonym: "O(2'),O(3')-hydroxyphosphoryl-guanosine(1-)" RELATED [ChEBI:] synonym: "guanosine 2',3'-cyclic phosphate(1-)" RELATED [ChEBI:] synonym: "guanosine cyclic-2',3'-monophosphate(1-)" RELATED [ChEBI:] synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UASRYODFRYWBRC-UUOKFMHZSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3738624 "Reaxys Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:28181 [Term] id: CHEBI:58352 name: 2-hydroxypropyl phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3." [] synonym: "2-hydroxypropyl phosphate dianion" RELATED [ChEBI:] synonym: "1-(phosphonatooxy)propan-2-ol" RELATED [ChEBI:] synonym: "2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O5P" RELATED FORMULA [ChEBI:] synonym: "CC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDLYHHQBVFJL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18025 is_a: CHEBI:58945 [Term] id: CHEBI:58354 name: 4-amino-2-methyl-5-phosphonatomethylpyrimidine(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphomethylpyrimidine; major species at pH 7.3." [] synonym: "4-amino-2-methyl-5-phosphonatomethylpyrimidine dianion" RELATED [ChEBI:] synonym: "4-amino-2-methyl-5-phosphonatomethylpyrimidine" RELATED [ChEBI:] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O4P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])([O-])=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PKYFHKIYHBRTPI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18032 is_a: CHEBI:58945 [Term] id: CHEBI:60784 name: 3'-UMP(2-) def: "An organophosphate oxoanion that is the conjugate base of 3'-UMP, formed by loss of two protons from the phosphate group. It is the predominant species at physiological pH." [] synonym: "3'-uridylate" RELATED [IUPAC:] synonym: "3'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 3'-monophosphate" RELATED [IUPAC:] synonym: "3'-UMP" RELATED [UniProt:] synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOGRQMPFHUHIGU-XVFCMESISA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3724 "MetaCyc" xref: Reaxys:3916201 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28895 is_a: CHEBI:58945 [Term] id: CHEBI:60875 name: 3'-CMP(2-) def: "An organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3." [] synonym: "cytidine 3'-phosphate (2-)" RELATED [SUBMITTER:] synonym: "3'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-cytidylate" RELATED [IUPAC:] synonym: "3'-CMP" RELATED [UniProt:] synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOOOPKANIPLQPU-XVFCMESISA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3711 "MetaCyc" xref: Reaxys:3711743 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:53013 is_a: CHEBI:58945 [Term] id: CHEBI:60880 name: 3'-AMP(2-) def: "The organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3." [] synonym: "adenine-3'-monophosphate (2-)" RELATED [SUBMITTER:] synonym: "3'-AMP" RELATED [UniProt:] synonym: "3'-adenylate" RELATED [IUPAC:] synonym: "3'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3706 "MetaCyc" xref: Reaxys:5167820 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28931 is_a: CHEBI:58945 [Term] id: CHEBI:60879 name: 2',3'-cyclic AMP(1-) def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group." [] synonym: "adenosine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3'-cyclic AMP" RELATED [UniProt:] synonym: "C10H11N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMYWVDDIPVNLME-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3707 "MetaCyc" xref: Reaxys:3723250 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:27844 is_a: CHEBI:58945 [Term] id: CHEBI:60873 name: 2',3'-cyclic UMP(1-) def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group." [] synonym: "2',3'-cyclic UMP" RELATED [UniProt:] synonym: "uridine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N2O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3915271 "Reaxys Registry Number" xref: SUBMITTER:CPD-3725 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28637 is_a: CHEBI:58945 [Term] id: CHEBI:60877 name: 2',3'-cyclic CMP(1-) def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group." [] synonym: "cytidine 2',3'-cyclic monophosphate (1-)" RELATED [SUBMITTER:] synonym: "2',3'-cyclic CMP" RELATED [UniProt:] synonym: "cytidine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMPZCCZXCOMSDQ-XVFCMESISA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3915523 "Reaxys Registry Number" xref: SUBMITTER:CPD-3713 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27652 is_a: CHEBI:58945 [Term] id: CHEBI:58369 name: dTDP(3-) def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3." [] synonym: "5'-O-[(phosphonatooxy)phosphinato]thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "dTDP trianion" RELATED [ChEBI:] synonym: "thymidine 5'-pyrophosphate(3-)" RELATED [ChEBI:] synonym: "thymidine 5'-pyrophosphate trianion" RELATED [ChEBI:] synonym: "thymidine 5'-diphosphate trianion" RELATED [ChEBI:] synonym: "thymidine 5'-diphosphate" RELATED [ChEBI:] synonym: "C10H13N2O11P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJLXYODCHAELLY-XLPZGREQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18075 is_a: CHEBI:58945 [Term] id: CHEBI:58380 name: pseudouridine 5'-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3." [] synonym: "pseudouridine 5'-phosphate" RELATED [ChEBI:] synonym: "pseudouridine 5'-phosphate dianion" RELATED [ChEBI:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphonato-D-ribitol" RELATED [IUPAC:] synonym: "5-(5-O-phosphonato-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18116 is_a: CHEBI:58945 [Term] id: CHEBI:58391 name: all-trans-nonaprenyl diphosphate(3-) def: "A triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3." [] synonym: "solanesyl diphosphate" RELATED [ChEBI:] synonym: "solanesyl diphosphate(3-)" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-nonaprenyl diphosphate" RELATED [ChEBI:] synonym: "all-trans-nonaprenyl diphosphate trianion" RELATED [ChEBI:] synonym: "solanesyl diphosphate trianion" RELATED [ChEBI:] synonym: "C45H73O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLBHBFTRNVIAP-MEGGAXOGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18144 is_a: CHEBI:58945 [Term] id: CHEBI:58392 name: alpha-D-glucose 1,6-bisphosphate(4-) def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3." [] synonym: "1,6-di-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucose 1,6-bisphosphate tetraanion" RELATED [ChEBI:] synonym: "alpha-D-glucose 1,6-bisphosphate" RELATED [ChEBI:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:19230867 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18148 is_a: CHEBI:58945 [Term] id: CHEBI:60820 name: 1-C-(indol-3-yl)glycerol 3-phosphate(2-) def: "An organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate." [] synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-C-(indol-3-yl)glycerol 3-phosphate (2-)" RELATED [ChEBI:] synonym: "1-C-(indol-3-yl)glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "C11H12NO6P" RELATED FORMULA [ChEBI:] synonym: "OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18299 is_a: CHEBI:58945 [Term] id: CHEBI:60929 name: arbutin 6-phosphate(2-) def: "An organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate." [] synonym: "4-hydroxyphenyl 6-O-phosphonato-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arbutin 6-phosphate" RELATED [UniProt:] synonym: "arbutin 6-phosphate (2-)" RELATED [ChEBI:] synonym: "C12H15O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBHYCDOVYMVLEN-RMPHRYRLSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-1162 "MetaCyc" relationship: is_conjugate_base_of CHEBI:2807 is_a: CHEBI:58945 [Term] id: CHEBI:60535 name: molybdopterin guanine dinucleotide(3-) def: "An organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3." [] synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdopterin guanine dinucleotide" RELATED [UniProt:] synonym: "C20H23N10O13P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/p-3/t4-,5-,6+,9-,10-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQAGYJCYOLHZDH-ILXWUORBSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30404 is_a: CHEBI:58945 [Term] id: CHEBI:60536 name: molybdopterin cytosine dinucleotide(3-) def: "Molybdopterin cytosine dinucleotide protonated to pH 7.3" [] synonym: "molybdopterin cytosine dinucleotide" RELATED [UniProt:] synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N8O13P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSPNQYEWZEMMI-FEFZDOOUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:43955 is_a: CHEBI:58945 [Term] id: CHEBI:60537 name: tungsten-bis(molybdopterin guanine dinucleotide)(4-) def: "An organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3." [] synonym: "tungsten-bis(molybdopterin guanine dinucleotide)" RELATED [UniProt:] synonym: "tungsten-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:] synonym: "C40H44N20O26P4S4W" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLKNBRNGMDZKND-QTMKFSSSSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12220497 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61128 [Term] id: CHEBI:60539 name: Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-) def: "An organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3." [] synonym: "molybdate-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:] synonym: "Mo-bis(molybdopterin guanine dinucleotide)" RELATED [UniProt:] synonym: "Mo(=O)-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:] synonym: "C40H44MoN20O27P4S4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-8/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPLYCLQDZVSNSU-QLYGWHLRSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11250197 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61145 [Term] id: CHEBI:60538 name: Mo(V)-molybdopterin cytosine dinucleotide(2-) def: "An organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3." [] synonym: "Mo-molybdopterin cytosine dinucleotide" RELATED [UniProt:] synonym: "Mo(V)-molybdopterin cytosine dinucleotide dianion" RELATED [ChEBI:] synonym: "C19H25MoN8O16P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-7/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GISCHECZIOGHRK-MQPNXHJTSA-G" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61127 [Term] id: CHEBI:61146 name: 4-nitrophenyl phosphate(2-) alt_id: CHEBI:163877 def: "An organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate." [] synonym: "mono(p-nitrophenyl)phosphate(2-)" RELATED [ChEBI:] synonym: "mono(p-nitrophenyl)phosphate dianion" RELATED [ChEBI:] synonym: "4-nitrophenyl phosphate dianion" RELATED [ChEBI:] synonym: "p-nitrophenyl phosphate" RELATED [ChEBI:] synonym: "p-nitrophenyl phosphate dianion" RELATED [ChEBI:] synonym: "p-nitrophenyl phosphate(2-)" RELATED [ChEBI:] synonym: "4-nitrophenyl phosphate" RELATED [UniProt:] synonym: "mono(p-nitrophenyl)phosphate" RELATED [ChEBI:] synonym: "mono(4-nitrophenyl)phosphate(2-)" RELATED [ChEBI:] synonym: "4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mono(4-nitrophenyl)phosphate dianion" RELATED [ChEBI:] synonym: "C6H4NO6P" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3680906 "Reaxys Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17440 [Term] id: CHEBI:61186 name: 7,8-dihydromonapterin 3-triphosphate(4-) def: "The organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3." [] synonym: "(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(L-threo-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate" RELATED [SUBMITTER:] synonym: "7,8-dihydromonapterin triphosphate" RELATED [UniProt:] synonym: "C9H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-NJGYIYPDSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DIHYDROMONAPTERIN-TRIPHOSPHATE "MetaCyc" xref: CiteXplore:9006053 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61191 [Term] id: CHEBI:61194 name: 2'-deoxyinosine 5'-phosphate(2-) def: "The organophosphate oxoanion that is the dianion of 2'-deoxyinosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. Major species at pH 7.3" [] synonym: "dIMP" RELATED [UniProt:] synonym: "2'-deoxy-5'-O-phosphonatoinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N4O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DIMP "MetaCyc" relationship: is_conjugate_base_of CHEBI:28806 is_a: CHEBI:58945 [Term] id: CHEBI:61227 name: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) def: "An organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3." [] synonym: "beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "C79H127O28P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZESDHPZHQIIGZ-LNZPCPEVSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:7683019 "PubMed citation" xref: CiteXplore:18854951 "PubMed citation" xref: CiteXplore:9537354 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61201 [Term] id: CHEBI:61230 name: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) def: "An organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3." [] synonym: "beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(3-)" RELATED [ChEBI:] synonym: "D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)" RELATED [ChEBI:] synonym: "beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)" RELATED [ChEBI:] synonym: "C85H137O33P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFMBRXXBELNQLT-OAHMHHMFSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:1657892 "PubMed citation" xref: CiteXplore:7683019 "PubMed citation" xref: CiteXplore:18854951 "PubMed citation" xref: CiteXplore:9537354 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61211 [Term] id: CHEBI:62134 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe def: "A methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy." [] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1-O-Me" RELATED [ChEBI:] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe" RELATED [ChEBI:] synonym: "C29H50N2O21" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N2O21/c1-8(36)30-14-18(40)23(12(6-34)48-26(14)45-3)51-29-22(44)25(17(39)11(5-33)47-29)52-27-15(31-9(2)37)19(41)24(13(7-35)49-27)50-28-21(43)20(42)16(38)10(4-32)46-28/h10-29,32-35,38-44H,4-7H2,1-3H3,(H,30,36)(H,31,37)/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSZNTFKMEGAQIS-SVCFGOAOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6083447 "PubMed citation" xref: Reaxys:4287324 "Reaxys Registry Number" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:61230 [Term] id: CHEBI:61247 name: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) def: "An organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." [] synonym: "beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "C67H110O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHYLATBINJGPSB-DJAXFCFISA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:1087284 "PubMed citation" xref: CiteXplore:8759843 "PubMed citation" xref: CiteXplore:11001941 "PubMed citation" xref: CiteXplore:10485283 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61240 [Term] id: CHEBI:61252 name: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) def: "An organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." [] synonym: "alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "C73H120O22P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USQFNTGHPUIHAS-KQIVHAJBSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:1087284 "PubMed citation" xref: CiteXplore:8759843 "PubMed citation" xref: CiteXplore:11001941 "PubMed citation" xref: CiteXplore:10485283 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61251 [Term] id: CHEBI:61254 name: alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-) def: "An organophosphate oxoanion that is the dianion of alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." [] synonym: "alpha-D-glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol" RELATED [ChEBI:] synonym: "alpha-D-glucosyl ditrans,octacis-undecaprenyl diphosphate" RELATED [UniProt:] synonym: "C61H100O12P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WADQQVAMGZIDFQ-ZMDJJFASSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61253 [Term] id: CHEBI:10986 name: (R)-4'-phosphonatopantothenate(3-) def: "An organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" [] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4'-phosphopantothenate" RELATED [UniProt:] synonym: "C9H15NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-K" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:46905 relationship: is_conjugate_base_of CHEBI:20891 is_a: CHEBI:58945 [Term] id: CHEBI:61417 name: TDP(3-) def: "The organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3." [] synonym: "5-methyluridine 5'-diphosphate(3-)" RELATED [ChEBI:] synonym: "TDP trianion" RELATED [ChEBI:] synonym: "TDP" RELATED [ChEBI:] synonym: "5-methyluridine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O12P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYDYNVMCEGXBEM-JXOAFFINSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61377 [Term] id: CHEBI:61381 name: D-mannitol 1-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol." [] synonym: "D-mannitol 1-phosphate dianion" RELATED [ChEBI:] synonym: "1-O-phosphonato-D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannitol 1-phosphate" RELATED [ChEBI:] synonym: "D-mannitol 1-phosphate" RELATED [UniProt:] synonym: "D-mannitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8504206 "Reaxys Registry Number" xref: SUBMITTER:MANNITOL-1P "MetaCyc" relationship: is_conjugate_base_of CHEBI:16298 is_a: CHEBI:58945 [Term] id: CHEBI:61527 name: D-fructofuranose 6-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3." [] synonym: "D-fructofuranose 6-phosphate" RELATED [ChEBI:] synonym: "6-O-phosphonato-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructofuranose 6-phosphate" RELATED [UniProt:] synonym: "D-fructofuranose 6-phosphate dianion" RELATED [SUBMITTER:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-VRPWFDPXSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4909407 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:37721 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61553 [Term] id: CHEBI:61519 name: D-psicose 6-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3." [] synonym: "D-allulose 6-phosphate(2-)" RELATED [ChEBI:] synonym: "6-O-phosphonato-D-psicose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allulose 6-phosphate dianion" RELATED [ChEBI:] synonym: "D-psicose 6-phosphate" RELATED [ChEBI:] synonym: "D-allulose 6-phosphate" RELATED [UniProt:] synonym: "D-psicose 6-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-NGJCXOISSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:D-ALLULOSE-6-PHOSPHATE "MetaCyc" relationship: has_functional_parent CHEBI:27605 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61559 [Term] id: CHEBI:61563 name: farnesyl triphosphate(4-) def: "The organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate." [] synonym: "2-trans,6-trans-farnesyl triphosphate" RELATED [UniProt:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl triphosphate tetraanion" RELATED [SUBMITTER:] synonym: "C15H25O10P3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-491 "MetaCyc" relationship: is_conjugate_base_of CHEBI:58331 is_a: CHEBI:58945 [Term] id: CHEBI:61231 name: L-seryl-AMP(1-) def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP." [] synonym: "L-seryl-AMP" RELATED [UniProt:] synonym: "5'-O-[(L-seryloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-adenylic acid L-serine anhydride(1-)" RELATED [ChEBI:] synonym: "5'-adenylic acid L-serine anhydride anion" RELATED [ChEBI:] synonym: "L-seryl-adenylate(1-)" RELATED [ChEBI:] synonym: "L-seryl-AMP (1-)" RELATED [ChEBI:] synonym: "5'-O-({[(2S)-2-amino-3-hydroxypropanoyl]oxy}phosphinato)adenosine" RELATED [IUPAC:] synonym: "L-seryl-adenylate (1-)" RELATED [SUBMITTER:] synonym: "C13H18N6O9P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/p-1/t5-,6+,8+,9+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVSYURUCZPPUQD-MACXSXHHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:SERYL-AMP "MetaCyc" relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:26649 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61645 [Term] id: CHEBI:58749 name: 5-deoxy-alpha-D-ribose 1-phosphate(2-) def: "An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate." [] synonym: "5-deoxy-1-O-phosphonato-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "5-deoxy-alpha-D-ribofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXQFKXPJJNBLSU-TXICZTDVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48462 is_a: CHEBI:58945 [Term] id: CHEBI:61662 name: 2'-deoxyribonucleoside triphosphate oxoanion def: "An organophosphate anion resulting from deprotonation of at least one of the acidic hydroxy groups from the triphosphate moiety of a 2'-deoxyribonucleoside triphosphate." [] synonym: "2'-deoxyribonucleoside triphosphate anions" RELATED [ChEBI:] synonym: "2'-deoxyribonucleoside triphosphate oxoanions" RELATED [ChEBI:] synonym: "2'-deoxyribonucleoside triphosphate anion" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:61429 name: dGTP(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate." [] synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-deoxyguanosine 5'-triphosphate tetraanion" RELATED [ChEBI:] synonym: "dGTP" RELATED [UniProt:] synonym: "2'-deoxyguanosine 5'-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "dGTP tetraanion" RELATED [SUBMITTER:] synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DGTP "MetaCyc" xref: Reaxys:8956855 "Reaxys Registry Number" xref: CiteXplore:11562994 "PubMed citation" relationship: is_conjugate_base_of CHEBI:57794 is_a: CHEBI:61662 [Term] id: CHEBI:61481 name: dCTP(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate; major species at pH 7.3." [] synonym: "deoxycytidine triphosphate(4-)" RELATED [SUBMITTER:] synonym: "2'-deoxycytidine 5'-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "2'-deoxycytidine 5'-triphosphate" RELATED [ChEBI:] synonym: "dCTP tetraanion" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "dCTP" RELATED [UniProt:] synonym: "C9H12N3O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:7844312 "Reaxys Registry Number" xref: SUBMITTER:DCTP "MetaCyc" relationship: is_conjugate_base_of CHEBI:57724 is_a: CHEBI:61662 [Term] id: CHEBI:61382 name: dITP(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxyinosine 5'-triphosphate, arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3." [] synonym: "dITP" RELATED [UniProt:] synonym: "2'-deoxyinosine-5'-triphosphate" RELATED [ChEBI:] synonym: "2'-deoxyinosine-5'-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "dITP tetraanion" RELATED [ChEBI:] synonym: "2'-deoxyinosine-5'-triphosphate tetraanion" RELATED [ChEBI:] synonym: "C10H11N4O13P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DITP "MetaCyc" xref: Reaxys:5693691 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28807 is_a: CHEBI:61662 [Term] id: CHEBI:61555 name: dUTP(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate." [] synonym: "dUTP" RELATED [UniProt:] synonym: "deoxy-UTP(4-)" RELATED [SUBMITTER:] synonym: "2'-deoxyuridine-5'-triphosphate tetraanion" RELATED [ChEBI:] synonym: "2'-deoxyuridine-5'-triphosphate" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyuridine-5'-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "dUTP tetraanion" RELATED [ChEBI:] synonym: "deoxyuridine-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "C9H11N2O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DUTP "MetaCyc" relationship: is_conjugate_base_of CHEBI:58212 is_a: CHEBI:61662 [Term] id: CHEBI:61404 name: dATP(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3." [] synonym: "dATP" RELATED [UniProt:] synonym: "2'-deoxyadenosine 5'-triphosphate(4-)" RELATED [SUBMITTER:] synonym: "2'-deoxyadenosine 5'-triphosphate tetraanion" RELATED [ChEBI:] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "dATP tetraanion" RELATED [SUBMITTER:] synonym: "C10H12N5O12P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DATP "MetaCyc" xref: Reaxys:5788808 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:16284 is_a: CHEBI:61662 relationship: is_conjugate_base_of CHEBI:495505 [Term] id: CHEBI:495505 name: dATP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3." [] synonym: "dATP trianion" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O12P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:2691379 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16284 is_a: CHEBI:61662 relationship: is_conjugate_acid_of CHEBI:61404 [Term] id: CHEBI:58212 name: dUTP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3." [] synonym: "dUTP trianion" RELATED [ChEBI:] synonym: "2'-deoxyuridine 5'-triphosphate trianion" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyuridine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "C9H12N2O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17625 relationship: is_conjugate_acid_of CHEBI:61555 is_a: CHEBI:61662 [Term] id: CHEBI:57724 name: dCTP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups." [] synonym: "dCTP trianion" RELATED [ChEBI:] synonym: "C9H13N3O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16311 relationship: is_conjugate_acid_of CHEBI:61481 is_a: CHEBI:61662 [Term] id: CHEBI:57794 name: dGTP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups." [] synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "dGTP trianion" RELATED [ChEBI:] synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16497 relationship: is_conjugate_acid_of CHEBI:61429 is_a: CHEBI:61662 [Term] id: CHEBI:61560 name: 2'-deoxyribonucleoside 5'-triphosphate(4-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion being the tetraanion formed by global deprotonation of the triphosphate group." [] synonym: "dNTP(4-)" RELATED [SUBMITTER:] synonym: "deoxyribonucleoside triphosphate(4-)" RELATED [ChEBI:] synonym: "C5H8O12P3R" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16381 is_a: CHEBI:61662 [Term] id: CHEBI:58370 name: dTTP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3." [] synonym: "dTTP(3-)" EXACT [UniProt:] synonym: "dTTP trianion" RELATED [ChEBI:] synonym: "C10H14N2O14P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4284328 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18077 relationship: is_conjugate_acid_of CHEBI:37568 is_a: CHEBI:61662 [Term] id: CHEBI:61731 name: 5-methyl-dCTP(4-) def: "The 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3." [] synonym: "2'-deoxy-5-methyl-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-dCTP" RELATED [UniProt:] synonym: "C10H14N3O13P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGYHUCPPLJOZIX-XLPZGREQSA-J" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1094 "MetaCyc" is_a: CHEBI:61662 relationship: is_conjugate_base_of CHEBI:61766 [Term] id: CHEBI:63209 name: 2-hydroxy-dATP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3." [] synonym: "2-OH-dATP(3-)" RELATED [ChEBI:] synonym: "2-HO-dATP(3-)" RELATED [ChEBI:] synonym: "2'-deoxy-2-hydroxyadenosine triphosphate(3-)" RELATED [ChEBI:] synonym: "2'-deoxy-2-hydroxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine" RELATED [IUPAC:] synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-2-oxo-3-hydroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-dATP" RELATED [UniProt:] synonym: "d(isoGTP)(3-)" RELATED [ChEBI:] synonym: "2'-deoxyisoguanosine triphosphate(3-)" RELATED [ChEBI:] synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:11756418 "PubMed citation" xref: CiteXplore:10373420 "PubMed citation" is_a: CHEBI:61662 relationship: is_conjugate_base_of CHEBI:63208 [Term] id: CHEBI:63222 name: 8-oxo-dGTP(3-) def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups." [] synonym: "8-oxo-dGTP" RELATED [UniProt:] synonym: "8-oxo-7,8-dihydro-2'-dGTP(3-)" RELATED [ChEBI:] synonym: "8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "8-oxodeoxyguanosine triphosphate(3-)" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-8-oxo-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZOGVVQWCXXDP-VPENINKCSA-K" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1905 "MetaCyc" xref: CiteXplore:15850400 "PubMed citation" xref: CiteXplore:17804481 "PubMed citation" is_a: CHEBI:61662 relationship: is_conjugate_base_of CHEBI:63220 [Term] id: CHEBI:61665 name: 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-) def: "An organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose." [] synonym: "3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" RELATED [UniProt:] synonym: "3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose anion" RELATED [ChEBI:] synonym: "C17H30O18P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKSIIEJIUCAGDU-INGYFCGZSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19864415 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61664 [Term] id: CHEBI:61567 name: D-hexopyranose 6-phosphate(2-) def: "The organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3." [] synonym: "D-hexose 6-phosphate" RELATED [UniProt:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-KNZZERQRSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:D-HEXOSE-6-PHOSPHATE "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61667 [Term] id: CHEBI:61548 name: D-glucopyranose 6-phosphate(2-) def: "An organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3." [] synonym: "6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "D-glucopyranose 6-phosphate dianion" RELATED [ChEBI:] synonym: "D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranose 6-phosphate" RELATED [UniProt:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4149794 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:4167 relationship: is_conjugate_base_of CHEBI:4170 is_a: CHEBI:61567 [Term] id: CHEBI:58735 name: D-mannopyranose 6-phosphate(2-) def: "Dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function." [] synonym: "6-O-phosphonato-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-QTVWNMPRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4704942 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:48066 is_a: CHEBI:61567 [Term] id: CHEBI:61761 name: D-mannosyl di-trans,poly-cis-undecaprenyl phosphate(1-) def: "The organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl di-trans,poly-cis-undecaprenyl phosphate. Major microspecies at pH 7.3." [] synonym: "D-mannosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [UniProt:] synonym: "C61H100O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-WFOXJJRZSA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-MANNOSYL-1-PHOSPHOUNDECAPRENOL "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61760 [Term] id: CHEBI:61931 name: glycerol 1-phosphoserine(1-) def: "A organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3." [] synonym: "glycerophosphoserine(1-)" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-{[(2,3-dihydroxypropoxy)phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-glycerophosphoserine(1-)" RELATED [ChEBI:] synonym: "glycerophosphoserine" RELATED [UniProt:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZWYGMENQVNFU-AKGZTFGVSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2030 "MetaCyc" relationship: is_conjugate_base_of CHEBI:35766 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62013 [Term] id: CHEBI:64765 name: sn-glycero-3-phosphoserine(1-) def: "A glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration." [] synonym: "sn-glycero-3-phosphoserine" RELATED [ChEBI:] synonym: "sn-glycero-3-phosphoserine" RELATED [UniProt:] synonym: "(2S)-2-ammonio-3-({[(2R)-2,3-dihydroxypropoxy]phosphinato}oxy)propanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-3-({[(2R)-2,3-dihydroxypropoxy]phosphinato}oxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZWYGMENQVNFU-UHNVWZDZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:61931 relationship: is_conjugate_base_of CHEBI:64945 [Term] id: CHEBI:61984 name: (E)-2-methylgeranyl diphosphate(3-) def: "An organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate." [] synonym: "(E)-2-methylgeranyl pyrophosphate trianion" RELATED [ChEBI:] synonym: "(E)-2-methylgeranyl diphosphate" RELATED [UniProt:] synonym: "(E)-2-methylgeranyl diphosphate" RELATED [ChEBI:] synonym: "(E)-2-methylgeranyl pyrophosphate" RELATED [ChEBI:] synonym: "(E)-2-methylgeranyl diphosphate trianion" RELATED [ChEBI:] synonym: "(E)-2-methylgeranyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "C11H19O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRUWPPRJQIGKNB-ZHACJKMWSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:18492804 "PubMed citation" xref: CiteXplore:18563898 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61982 [Term] id: CHEBI:61933 name: glycerophosphoglycerol(1-) def: "An organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3." [] synonym: "glycerophosphoglycerol" RELATED [UniProt:] synonym: "glycerophosphoglycerol" RELATED [ChEBI:] synonym: "glycerophosphoglycerol anion" RELATED [ChEBI:] synonym: "bis(2,3-dihydroxypropyl) phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O8P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP([O-])(=O)OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSXHMJULHSJN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:GLYCEROPHOSPHOGLYCEROL "MetaCyc" relationship: is_conjugate_base_of CHEBI:5457 is_a: CHEBI:58945 [Term] id: CHEBI:64717 name: sn-glycero-3-phospho-(1'-sn-glycerol)(1-) def: "A glycerophosphoglycerol(1-) having (R,S)-configuration." [] synonym: "sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [UniProt:] synonym: "sn-glycero-3-phosphonato-(1'-sn-glycerol)" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerophosphoglycerol" RELATED [SUBMITTER:] synonym: "sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [ChEBI:] synonym: "C6H14O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSXHMJULHSJN-OLQVQODUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:61933 relationship: is_conjugate_base_of CHEBI:64956 [Term] id: CHEBI:61970 name: N-acetyl-alpha-D-galactosamine 1-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate" RELATED [UniProt:] synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate dianion" RELATED [ChEBI:] synonym: "N-acetyl-D-galactosamine 1-phosphate(2-)" RELATED [SUBMITTER:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-JAJWTYFOSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-7246 "MetaCyc" relationship: is_conjugate_base_of CHEBI:44313 is_a: CHEBI:58945 [Term] id: CHEBI:62041 name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-) def: "An organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate." [] synonym: "adenosine(5')pentaphosphonato(5')adenosine(5-)" RELATED [ChEBI:] synonym: "P(1),P(5)-di(adenosine-5'-)pentaphosphate(5-)" RELATED [SUBMITTER:] synonym: "P(1),P(5)-di(adenosine-5')-pentaphosphate(5-)" RELATED [SUBMITTER:] synonym: "Ap5A" RELATED [SUBMITTER:] synonym: "P(1),P(5)-bis(5'-adenosyl) pentaphosphate" RELATED [UniProt:] synonym: "C20H24N10O22P5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIMACDRJUANHTJ-XPWFQUROSA-I" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1137 "MetaCyc" xref: Reaxys:5230559 "Reaxys Registry Number" xref: CiteXplore:2838631 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28898 is_a: CHEBI:58945 [Term] id: CHEBI:62209 name: CoA-disulfide(8-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3." [] synonym: "coenzyme A disulfide(8-)" RELATED [ChEBI:] synonym: "CoA disulfide(8-)" RELATED [ChEBI:] synonym: "coenzyme A disulfide octaanion" RELATED [ChEBI:] synonym: "coenzyme A disulfide" RELATED [ChEBI:] synonym: "CoA-disulfide" RELATED [UniProt:] synonym: "CoA-disulfide octaanion" RELATED [ChEBI:] synonym: "C42H62N14O32P6S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAISMNQCMHVVLO-ODFVJXNFSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16161 [Term] id: CHEBI:62233 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-) def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." [] synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "C94H155N9O25P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CALJPWOWZPDIQK-PRHZHQPTSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:27811 [Term] id: CHEBI:62234 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine(2-) def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." [] synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "C96H158N10O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKYTGCICDTHCU-OQUIGZRYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62232 [Term] id: CHEBI:62235 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-) def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." [] synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "C100H164N12O28P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-2/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHRUXPZJMOQNMD-JUFGKSSKSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62231 [Term] id: CHEBI:62236 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-) def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." [] synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "C104H170N14O30P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-2/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXIOLGPNCLFPPI-SUNKJSOLSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:27457 [Term] id: CHEBI:62249 name: N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-) def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "2-acetamido-2,6-dideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-fucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "C63H103NO11P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-2/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTRCKQFHHUDBPZ-YOZHXUPDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62422 [Term] id: CHEBI:62237 name: cardiolipin(2-) def: "The organophosphate oxoanion that is the dianion formed from the phosphatidylglycerol cardiolipin by loss of an electron from each of the phospho groups." [] synonym: "a diphosphatidylglycerol(2-)" RELATED [ChEBI:] synonym: "a cardiolipin" RELATED [UniProt:] synonym: "a diphosphatidylglycerol (2-)" RELATED [ChEBI:] synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol(2-)" RELATED [ChEBI:] synonym: "diphosphatidylglycerol(2-)" RELATED [SUBMITTER:] synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol (2-)" RELATED [ChEBI:] synonym: "C13H16O17P2R4" RELATED FORMULA [ChEBI:] synonym: "OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:CARDIOLIPIN "MetaCyc" relationship: is_conjugate_base_of CHEBI:28494 is_a: CHEBI:58945 [Term] id: CHEBI:62246 name: (S)-2-hydroxypropylphosphonate def: "The organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3." [] synonym: "hydrogen [(2S)-2-hydroxypropyl]phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxypropylphosphonate" EXACT [UniProt:] synonym: "C3H8O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVCONUOLQASEW-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18656958 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:45410 [Term] id: CHEBI:62371 name: propanoyl-AMP(1-) def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3" [] synonym: "propionyl-AMP(1-)" RELATED [ChEBI:] synonym: "5'-O-[(propionyloxy)phosphinato]adenosine" RELATED [IUPAC:] synonym: "5'-O-[(propanoyloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "propanoyladenylate" RELATED [ChEBI:] synonym: "propanoyl-AMP(1-)" EXACT [SUBMITTER:] synonym: "propanoyladenylate(1-)" RELATED [ChEBI:] synonym: "propionyladenylate(1-)" RELATED [SUBMITTER:] synonym: "propionyl-adenosine monophosphate(1-)" RELATED [SUBMITTER:] synonym: "propanoyl-adenosine monophosphate(1-)" RELATED [ChEBI:] synonym: "C13H17N5O8P" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:16027 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_base_of CHEBI:62415 [Term] id: CHEBI:62256 name: alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [IUPAC:] synonym: "rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "C69H113NO16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILEUMOHGJLLHBD-ZBMKVMBCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62425 [Term] id: CHEBI:62257 name: alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" [] synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "rhamnose-(alpha1,2)-rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:] synonym: "C75H123NO20P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNYZURGNSGTSC-AVKZOUTASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62427 [Term] id: CHEBI:62258 name: alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" [] synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "rhamnose(alpha1,3)-rhamnose-(alpha1,2)-rhamnose-(alpha,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:] synonym: "C81H133NO24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/p-2/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKQRBXXUTZUYJO-ISYBSGIBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62430 [Term] id: CHEBI:62283 name: 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate(3-) def: "A triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate." [] synonym: "2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate(3-)" RELATED [ChEBI:] synonym: "ManNAc3NAcA-(betabeta1,3)-FucNAc-PP-undecaprenyl(3-)" RELATED [ChEBI:] synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "C73H116N3O17P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/p-3/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHNAHLCSIUJLNH-BLNXMJBZSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:62286 name: 2'-deoxyinosine-5'-diphosphate(3-) def: "An organophosphate oxoanion arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate; major species at pH 7.3." [] synonym: "deoxyinosine diphosphate(3-)" RELATED [SUBMITTER:] synonym: "dIDP" RELATED [ChEBI:] synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "dIDP(3-)" RELATED [ChEBI:] synonym: "2'-deoxyinosine-5'-diphosphate" RELATED [ChEBI:] synonym: "2'-deoxyinosine-5'-diphosphate" RELATED [UniProt:] synonym: "deoxyinosine diphosphate" RELATED [ChEBI:] synonym: "C10H11N4O10P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2231 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28823 is_a: CHEBI:58945 [Term] id: CHEBI:62338 name: O(4)-phosphonato-L-tyrosine(2-) def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphonato-L-tyrosine; major species at pH 7.3." [] synonym: "O(4)-phosphonato-L-tyrosine" RELATED [UniProt:] synonym: "O-phosphotyrosine(2-)" RELATED [SUBMITTER:] synonym: "phosphonotyrosine(2-)" RELATED [SUBMITTER:] synonym: "(2S)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine phosphate(2-)" RELATED [SUBMITTER:] synonym: "O-phospho-L-tyrosine(2-)" RELATED [SUBMITTER:] synonym: "phosphotyrosine(2-)" RELATED [SUBMITTER:] synonym: "(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate" RELATED [IUPAC:] synonym: "O-phosphono-L-tyrosine(2-)" RELATED [SUBMITTER:] synonym: "C9H10NO6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-3728 "MetaCyc" relationship: is_conjugate_base_of CHEBI:37788 is_a: CHEBI:58945 [Term] id: CHEBI:62414 name: biotinyl-5'-AMP(1-) def: "The organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3." [] synonym: "biotinyl-5'-adenylate (1-)" RELATED [SUBMITTER:] synonym: "biotinyl-5'-adenylate" RELATED [MetaCyc:] synonym: "C20H27N7O9PS" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/p-1/t9-,10+,11-,13-,15+,16+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTQCSTJVMLODHM-RHCAYAJFSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:BIO-5-AMP "MetaCyc" relationship: is_conjugate_base_of CHEBI:3110 is_a: CHEBI:58945 [Term] id: CHEBI:62418 name: 3-oxohexanoyl-CoA(4-) def: "The organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3." [] synonym: "K-hexanoyl-CoA" RELATED [MetaCyc:] synonym: "ketohexanoyl-coenzyme-A" RELATED [MetaCyc:] synonym: "K-hexanoyl-CoA (4-)" RELATED [SUBMITTER:] synonym: "3-oxohexanoyl-CoA" RELATED [UniProt:] synonym: "3-Oxohexanoyl-CoA" RELATED [MetaCyc:] synonym: "ketohexanoyl-CoA (4-)" RELATED [SUBMITTER:] synonym: "C27H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:K-HEXANOYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:27648 is_a: CHEBI:58945 [Term] id: CHEBI:62537 name: N-acylphosphatidylethanolamine(1-) def: "An organophosphate oxoanion derived from deprotonation of the phosphate group of any N-acylphosphatidylethanolamine." [] synonym: "N-acylphosphatidylethanolamine" RELATED [UniProt:] synonym: "2-(acylamino)ethyl 2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10NO9PR3" RELATED FORMULA [ChEBI:] synonym: "[O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14634025 "PubMed citation" xref: CiteXplore:16527816 "PubMed citation" xref: MetaCyc:N-Acylphosphatidylethanolamines "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61232 [Term] id: CHEBI:62573 name: CDP-1L-myo-inositol(2-) def: "An organophosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3." [] synonym: "5'-O-{[({[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-3D-myo-inositol(2-)" RELATED [ChEBI:] synonym: "CDP-1L-myo-inositol" RELATED [UniProt:] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWZKVMBRYZSGFS-WRUQXNMMSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:17526717 "PubMed citation" xref: MetaCyc:CPD-12855 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62566 [Term] id: CHEBI:62576 name: bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-) def: "An organophosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate." [] synonym: "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate" RELATED [UniProt:] synonym: "C12H21O17P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFRNHZNPYSOZBU-MCUIPIIISA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:6368527 "PubMed citation" xref: CiteXplore:17526717 "PubMed citation" xref: MetaCyc:CPD-12856 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62574 [Term] id: CHEBI:49299 name: D-fructofuranose 1,6-bisphosphate(4-) def: "An organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate." [] synonym: "1,6-di-O-phosphonato-D-fructofuranose" RELATED [IUPAC:] synonym: "D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-VRPWFDPXSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:4827563 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:37721 relationship: is_conjugate_base_of CHEBI:37736 is_a: CHEBI:58945 [Term] id: CHEBI:32968 name: alpha-D-fructofuranose 1,6-bisphosphate(4-) def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." [] synonym: "1,6-di-O-phosphonato-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "alpha-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-J" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:37720 relationship: is_conjugate_base_of CHEBI:40595 is_a: CHEBI:49299 [Term] id: CHEBI:32966 name: beta-D-fructofuranose 1,6-bisphosphate(4-) def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." [] synonym: "beta-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:7104287 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_base_of CHEBI:28013 is_a: CHEBI:49299 [Term] id: CHEBI:62639 name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-) def: "The organophosphate oxoanion formed by global deprotonation of the diphosphate group in 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; principal microspecies at pH 7.3." [] synonym: "di-trans,poly-cis-geranylgeranyl diphosphate" RELATED [SUBMITTER:] synonym: "omega,E,E,Z-geranylgeranyl diphosphate" RELATED [MetaCyc:] synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-cis,6-trans,10-trans-geranylgeranyl diphosphate" RELATED [UniProt:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-KWBDAJKESA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1028 "MetaCyc" relationship: is_conjugate_base_of CHEBI:10698 is_a: CHEBI:58945 [Term] id: CHEBI:62727 name: molybdopterin adenine dinucleotide(3-) def: "An organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3." [] synonym: "molybdopterin adenine dinucleotide" RELATED [UniProt:] synonym: "adenylated molybdopterin(3-)" RELATED [ChEBI:] synonym: "MPT-AMP(3-)" RELATED [ChEBI:] synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "adenylyl-molybdopterin(3-)" RELATED [ChEBI:] synonym: "C20H23N10O12P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJXFAXLUOKQPAQ-YPRLVJTJSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:15632135 "PubMed citation" xref: CiteXplore:15504727 "PubMed citation" xref: MetaCyc:CPD-13035 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62728 [Term] id: CHEBI:62860 name: 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-) def: "An organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3." [] synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:] synonym: "4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:] synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:] synonym: "4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:] synonym: "4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:] synonym: "C88H138O35P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIYSMWRELQLQLB-JFOSXXDBSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62858 [Term] id: CHEBI:62643 name: anionic phospholipid def: "Any organophosphate oxoanion that is a negatively charged phospholipid, e.g. phosphatidylserine(1-), phosphatidate(2-), phosphatidylglycerol(1-)." [] synonym: "anionic phospholipids" RELATED [ChEBI:] synonym: "phospholipid anion" RELATED [ChEBI:] synonym: "phospholipid anions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:57739 name: phosphatidate(2-) def: "An ionic phospholipid that is a dianion of a phosphatidic acid arising from deprotonation of both phosphate OH groups." [] synonym: "phosphatidate" RELATED [ChEBI:] synonym: "phosphatidate dianion" RELATED [ChEBI:] synonym: "phosphatidates" RELATED [ChEBI:] synonym: "a 1,2-diacylglycerol-3-phosphate" RELATED [UniProt:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16337 is_a: CHEBI:62643 [Term] id: CHEBI:58608 name: 1,2-diacyl-sn-glycerol 3-phosphate(2-) def: "The conjugate base of a 1,2-diacyl-sn-glycerol 3-phosphate compound." [] synonym: "(2R)-2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:29089 is_a: CHEBI:57739 [Term] id: CHEBI:60523 name: phosphatidylglycerol(1-) def: "An ionic phospholipid that is the organophosphate oxoanion formed from phosphatidylglycerol by removal of a proton from the phosphate OH group." [] synonym: "phosphatidylglycerol" RELATED [UniProt:] synonym: "C8H12O10PR2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17517 is_a: CHEBI:62643 [Term] id: CHEBI:64716 name: 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) def: "A phosphatidylglycerol(1-) in which the phosphatidyl moiety has R-configuration and the glycerol moiety has S-configuration." [] synonym: "PG" RELATED [SUBMITTER:] synonym: "1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [UniProt:] synonym: "1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [ChEBI:] synonym: "C8H12O10PR2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:LMGP04010000 "LIPID MAPS instance" is_a: CHEBI:60523 relationship: is_conjugate_base_of CHEBI:64961 [Term] id: CHEBI:58191 name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-) def: "Dianion of a 1-alkyl-2-acetyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17555 is_a: CHEBI:62643 [Term] id: CHEBI:60266 name: 1-sn-phosphatidyl-L-serine zwitterion(1-) def: "The anion resulting from the removal of the proton from the hydrogen phosphate group of 1-sn-phosphatidyl-L-serine zwitterion." [] synonym: "1-sn-phosphatidyl-L-serine" RELATED [UniProt:] synonym: "D-3-phosphatidyl-L-serine zwitterion(1-)" RELATED [ChEBI:] synonym: "L-1-phosphatidyl-L-serine zwitterion(1-)" RELATED [ChEBI:] synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19014349 "PubMed citation" xref: CiteXplore:10432300 "PubMed citation" relationship: is_conjugate_base_of CHEBI:60265 is_a: CHEBI:62643 [Term] id: CHEBI:57970 name: 1-acyl-sn-glycerol 3-phosphate(2-) def: "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "1-acyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-acyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:] synonym: "(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16975 is_a: CHEBI:62643 [Term] id: CHEBI:57518 name: 1-palmitoyl-sn-glycerol 3-phosphate(2-) def: "Dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "(2R)-2-hydroxy-3-(hexadecanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propyl hexadecanoate" RELATED [ChEBI:] synonym: "C19H37O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNDYKPRNFWPPFU-GOSISDBHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15799 is_a: CHEBI:63582 is_a: CHEBI:57970 [Term] id: CHEBI:57534 name: 1-acylglycerone 3-phosphate(2-) def: "Dianion of a 1-acylglycerone 3-phosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "1-acylglycerone 3-phosphate" RELATED [UniProt:] synonym: "1-acylglycerone 3-phosphate dianion" RELATED [ChEBI:] synonym: "C4H4O7PR" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15835 is_a: CHEBI:62643 [Term] id: CHEBI:58303 name: 1-palmitoylglycerone 3-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3." [] synonym: "1-palmitoylglycerone 3-phosphate dianion" RELATED [ChEBI:] synonym: "palmitoyl dihydroxyacetone phosphate(2-)" RELATED [ChEBI:] synonym: "2-oxo-3-(palmitoyloxy)propyl phosphate" RELATED [IUPAC:] synonym: "palmitoyl dihydroxyacetone phosphate" RELATED [ChEBI:] synonym: "hexadecanoyl dihydroxyacetone phosphate(2-)" RELATED [ChEBI:] synonym: "1-palmitoylglycerone 3-phosphate" RELATED [ChEBI:] synonym: "hexadecanoyl dihydroxyacetone phosphate" RELATED [ChEBI:] synonym: "2-oxo-3-(hexadecanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H35O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MLWXSIMRTQAWHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17868 is_a: CHEBI:57534 [Term] id: CHEBI:58598 name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol(1-) def: "The conjugate base of a 1-acyl-sn-glycero-3-phospho-D-myo-inositol compound." [] synonym: "(2R)-3-acyloxy-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O12PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:28914 is_a: CHEBI:62643 [Term] id: CHEBI:63582 name: 1-palmitoylglycerol 3-phosphate(2-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3." [] synonym: "1-palmitoylglycerol 3-phosphate" RELATED [UniProt:] synonym: "2-hydroxy-3-(phosphonatooxy)propyl palmitate" RELATED [ChEBI:] synonym: "2-hydroxy-3-(phosphonatooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H37O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YNDYKPRNFWPPFU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:64023 is_a: CHEBI:62643 [Term] id: CHEBI:59996 name: 1,2-diacyl-sn-glycerol 3-diphosphate(3-) def: "Trianion of 1,2-diacyl-sn-glycerol 3-diphosphate arising from deprotonation of the diphosphate OH groups." [] synonym: "1,2-diacyl-sn-glycerol 3-diphosphate" RELATED [UniProt:] synonym: "C5H5O11P2R2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:59998 is_a: CHEBI:62643 [Term] id: CHEBI:59974 name: 1,2-diacylglycerol 3-diphosphate(3-) def: "An organophosphate oxoanion resulting from the removal of the three protons from the diphosphate group of 1,2-diacylglycerol 3-diphosphate." [] synonym: "1,2-diacylglycerol 3-pyrophosphates(3-)" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-pyrophosphate(3-)" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-pyrophosphate tri-anion" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-diphosphate tri-anion" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-diphosphate" RELATED [UniProt:] synonym: "1,2-diacylglycerol 3-pyrophosphate trianion" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-diphosphates(3-)" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-diphosphate trianion" RELATED [ChEBI:] synonym: "C5H5O11P2R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC(COP([O-])(=O)OP([O-])([O-])=O)OC(C)=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52643 is_a: CHEBI:62643 [Term] id: CHEBI:57836 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) def: "The heptaanion of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate; major species at pH 7.3." [] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13O22P4R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16618 is_a: CHEBI:62643 [Term] id: CHEBI:57658 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) alt_id: CHEBI:61105 def: "An organophosphate oxoanion obtained via global deprotonation of the phosphate OH groups of 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate." [] synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate pentaanion" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [UniProt:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [ChEBI:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16152 is_a: CHEBI:62643 [Term] id: CHEBI:57923 name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) alt_id: CHEBI:61103 def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate." [] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16851 is_a: CHEBI:62643 [Term] id: CHEBI:58088 name: 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 3-phosphate; major species at pH 7.3." [] synonym: "a 1-phosphatidyl-1D-myo-inositol 3-phosphate" RELATED [UniProt:] synonym: "2,3-bis(alkanoxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17283 is_a: CHEBI:62643 [Term] id: CHEBI:58456 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) alt_id: CHEBI:58597 def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate." [] synonym: "1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:] synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:18348 [Term] id: CHEBI:58178 name: 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) def: "An organophosphate oxoanion that is the trianion of a 1-phosphatidyl-1D-myo-inositol 4-phosphate; major species at pH 7.3." [] synonym: "1-phosphatidyl-1D-myo-inositol 4-phosphate" RELATED [UniProt:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17526 is_a: CHEBI:62643 [Term] id: CHEBI:57795 name: 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 5-phosphate." [] synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianion" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianions" RELATED [ChEBI:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16500 is_a: CHEBI:62643 [Term] id: CHEBI:57880 name: 1-phosphatidyl-1D-myo-inositol(1-) def: "The conjugate base of a 1-phosphatidyl-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-phosphatidyl-1D-myo-inositol anion" RELATED [ChEBI:] synonym: "a 1-phosphatidyl-1D-myo-inositol" RELATED [UniProt:] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol anions" RELATED [ChEBI:] synonym: "C11H16O13PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16749 is_a: CHEBI:62643 [Term] id: CHEBI:61083 name: 1-phosphatidyl-1D-myo-inositol-4-phosphate(3-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-phosphatidyl-1D-myo-inositol-4-phosphate." [] synonym: "phosphatidylinositol-4-phosphate trianion" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol-4-phosphate trianion" RELATED [ChEBI:] synonym: "phosphatidylinositol-4-phosphate(3-)" RELATED [ChEBI:] synonym: "phosphatidylinositol-4-phosphate" RELATED [ChEBI:] synonym: "(2R)-2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate" RELATED [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol-4-phosphate" RELATED [ChEBI:] synonym: "1-(3-sn-phosphatidyl)-1D-myo-inositol 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17526 is_a: CHEBI:62643 [Term] id: CHEBI:64795 name: phytosphingosine 1-phosphate(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3." [] synonym: "(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyoctadecyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4R)-2-ammonio-3,4-dihydroxyoctadecyl phosphate" RELATED [IUPAC:] synonym: "C18H39NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGOSKULTISFCW-KSZLIROESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:46970 [Term] id: CHEBI:64839 name: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PA(16:0/18:1)" RELATED [SUBMITTER:] synonym: "1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(palmitoyloxy)propyl phosphate" RELATED [IUPAC:] synonym: "PA(16:0/18:1(9Z))" RELATED [SUBMITTER:] synonym: "1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [SUBMITTER:] synonym: "C37H69O8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVZUEPSMJNLOM-QEJMHMKOSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:9313156 "Reaxys Registry Number" is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64844 [Term] id: CHEBI:64840 name: 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3." [] synonym: "1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [ChEBI:] synonym: "1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)" RELATED [UniProt:] synonym: "1-acyl-sn-glycero-3-phosphonato-(1'-sn-glycerol)" RELATED [ChEBI:] synonym: "(2S)-3-alkanoyloxy-2-hydroxypropyl (2R)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13O9PR" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COP([O-])(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64845 [Term] id: CHEBI:64861 name: 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "1-acyl-2-octadecanoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-stearoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-stearoyl-sn-glycero-3-phosphate(2-)" RELATED [ChEBI:] synonym: "1-acyl-2-octadecanoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "C22H40O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64864 [Term] id: CHEBI:64862 name: 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phosphate(2-)" RELATED [ChEBI:] synonym: "1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "C20H36O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 [Term] id: CHEBI:64863 name: 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-myristoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-myristoyl-sn-glycero-3-phosphate(2-)" RELATED [ChEBI:] synonym: "1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "C18H32O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64873 [Term] id: CHEBI:64865 name: 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "1-acyl-2-dodecanoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-lauroyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "1-acyl-2-dodecanoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "1-acyl-2-lauroyl-sn-glycero-3-phosphate(2-)" RELATED [ChEBI:] synonym: "C16H28O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64877 [Term] id: CHEBI:64866 name: 1-acyl-2-decanoyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 1-acyl-2-decanoyl-sn-glycero-3-phosphate; major species at pH 7.3." [] synonym: "1-acyl-2-decanoyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "1-acyl-2-decanoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C14H24O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64878 [Term] id: CHEBI:64872 name: 2-acyl-sn-glycero-3-phospho-D-myo-inositol(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any 2-acyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3." [] synonym: "1-{[{[(2R)-2-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphinato]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acyl-sn-glycero-3-phospho-D-myo-inositol" RELATED [UniProt:] synonym: "C10H17O12PR" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:62746 [Term] id: CHEBI:64874 name: 1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any 1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)" RELATED [ChEBI:] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "C26H47O13PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64889 [Term] id: CHEBI:64875 name: 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)" RELATED [ChEBI:] synonym: "1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [UniProt:] synonym: "C26H47O13PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64890 [Term] id: CHEBI:64884 name: C20 phytosphingosine 1-phosphate(1-) def: "An anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3." [] synonym: "(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyeicosyl phosphate" RELATED [ChEBI:] synonym: "C20 phytosphingosine 1-phosphate anion" RELATED [ChEBI:] synonym: "C20 phytosphingosine 1-phosphate" RELATED [ChEBI:] synonym: "(2S,3S,4R)-2-ammonio-3,4-dihydroxyicosyl phosphate" RELATED [IUPAC:] synonym: "(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyicosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20 phytosphingosine 1-phosphate" RELATED [UniProt:] synonym: "C20H43NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/p-1/t18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIYMXIOPMSWEU-ZCNNSNEGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:62643 relationship: has_functional_parent CHEBI:64885 relationship: is_conjugate_acid_of CHEBI:64918 [Term] id: CHEBI:64916 name: inositol phosphoceramide(1-) alt_id: CHEBI:64923 def: "An anionic phospholipid obtained by deprotonation of the free phosphate OH group of any inositol phosphoceramide; major species at pH 7.3." [] synonym: "inositol phosphoceramide" RELATED [ChEBI:] synonym: "ceramide phosphoinositol" RELATED [ChEBI:] synonym: "ceramide phosphoinositol(1-)" RELATED [ChEBI:] synonym: "inositol phosphoceramide" RELATED [UniProt:] synonym: "C11H19NO12PR2" RELATED FORMULA [ChEBI:] synonym: "C10H17NO11P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:60245 [Term] id: CHEBI:64941 name: inositol phosphodihydroceramide(1-) def: "An inositol phosphoceramide(1-) in which a D-myo-inositol residue is linked via a phosphodiester bridge to a C18 dihydroceramide moiety; major species at pH 7.3." [] synonym: "inositol phosphonatodihydroceramide" RELATED [ChEBI:] synonym: "inositol phosphodihydroceramide" RELATED [UniProt:] synonym: "inositol phosphodihydroceramide" RELATED [ChEBI:] synonym: "1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadecyloxy](hydroxy)phosphinato}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H48NO11PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:64916 relationship: is_conjugate_base_of CHEBI:64969 [Term] id: CHEBI:64993 name: inositol phosphophytoceramide(1-) def: "An inositol phosphoceramide(1-) in which a D-myo-inositol residue is linked via a phosphodiester bridge to any phytoceramide moiety; major species at pH 7.3." [] synonym: "inositol phosphorylceramide(1-)" RELATED [ChEBI:] synonym: "inositol phosphorylceramide" RELATED [ChEBI:] synonym: "inositol phosphophytoceramide" RELATED [ChEBI:] synonym: "C11H19NO12PR2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:64916 relationship: is_conjugate_base_of CHEBI:64994 [Term] id: CHEBI:64940 name: inositol phosphophytoceramide (t18:0)(1-) def: "An inositol phosphoceramide(1-) in which a D-myo-inositol residue is linked via a phosphodiester bridge to a C18 phytoceramide moiety; major species at pH 7.3." [] synonym: "inositol phosphophytoceramide" RELATED [ChEBI:] synonym: "Ins-1-P-Cer(t18:0)(1-)" RELATED [ChEBI:] synonym: "inositol phosphophytoceramide" RELATED [UniProt:] synonym: "inositol phosphonatophytoceramide" RELATED [ChEBI:] synonym: "1-[{[(2S,3R)-2-alkanamido-3,4-dihydroxyoctadecyloxy](hydroxy)phosphinato}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphophytoceramide(1-)" RELATED [ChEBI:] synonym: "C25H48NO12PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:64970 is_a: CHEBI:64993 [Term] id: CHEBI:64771 name: 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any 1-acyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [UniProt:] synonym: "1-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "C10H17O12PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64930 [Term] id: CHEBI:64781 name: 3-heptaprenyl-sn-glycero-1-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3." [] synonym: "heptaprenylglyceryl phosphate" RELATED [ChEBI:] synonym: "heptaprenylglycerophosphate" RELATED [ChEBI:] synonym: "heptaprenylglyceryl phosphate(2-)" RELATED [ChEBI:] synonym: "3-heptaprenyl-sn-glycero-1-phosphate" RELATED [ChEBI:] synonym: "heptaprenylglycerophosphate(1-)" RELATED [ChEBI:] synonym: "(2S)-3-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-heptaprenyl-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C38H63O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVJYKALOCTYTRR-HNNRUBMXSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21761520 "PubMed citation" is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:64937 [Term] id: CHEBI:64982 name: 2-acyl-sn-glycero-3-phosphate(2-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH groups of any 2-acyl-sn-glycero-3-phosphate: major species at pH 7.3." [] synonym: "2-acyl-sn-glycerol 3-phosphate" RELATED [UniProt:] synonym: "2-acyl-sn-glycerol 3-phosphate(2-)" RELATED [ChEBI:] synonym: "2-acyl-sn-glycerol 3P" RELATED [MetaCyc:] synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](COP([O-])([O-])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:1-Lysophosphatidates "MetaCyc" xref: SUBMITTER:20551224 "PubMed citation" is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:17936 [Term] id: CHEBI:64997 name: mannosylinositol phosphorylceramide(1-) def: "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any mannosylinositol phosphorylceramide; major species at pH 7.3." [] synonym: "mannosylinositol phosphorylceramide" RELATED [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:25168 is_a: CHEBI:62643 [Term] id: CHEBI:64991 name: mannosylinositol phosphophytoceramide(1-) def: "A mannosylinositol phosphorylceramide(1-) in which the ceramide portion consists of a phytoceramide. As with other ceramide derivatives, The R substituents vary with different phytosphingoid bases and fatty acyl moieties." [] synonym: "mannosylinositol phosphorylphytoceramide" RELATED [ChEBI:] synonym: "Man-1-2-Ins-1-P-Cer(1-)" RELATED [ChEBI:] synonym: "mannosylinositol phosphophytoceramide" RELATED [ChEBI:] synonym: "mannosylinositol phosphorylphytoceramide(1-)" RELATED [ChEBI:] synonym: "C17H29NO17PR2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C(O)[*])[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:64997 relationship: is_conjugate_base_of CHEBI:65000 [Term] id: CHEBI:64992 name: inositol phosphomannosylinositol phosphophytoceramide(2-) def: "An anionic phospholipid obtained by deprotonation of the free phosphate OH groups of any inositol phosphomannosylinositol phosphophytoceramide. R1 varies with different sphingoid bases, and R2 varies with different fatty acyl moieties." [] synonym: "inositol phosphomannosylinositol phosphophytoceramide" RELATED [ChEBI:] synonym: "inositol phosphorylmannosylinositol phosphorylphytoceramide" RELATED [ChEBI:] synonym: "inositol phosphorylmannosylinositol phosphorylphytoceramide(2-)" RELATED [ChEBI:] synonym: "M(IP)2C(2-)" RELATED [ChEBI:] synonym: "C24H41NO26P2R2" RELATED FORMULA [ChEBI:] synonym: "OC([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62643 relationship: is_conjugate_base_of CHEBI:65006 [Term] id: CHEBI:62877 name: 2-deoxy-D-ribofuranose 5-phosphate(2-) def: "The organophosphate oxoanion that is the dianion of 2-deoxy-D-ribofuranose 5-phosphate formed by loss of a proton from each of the OH groups of the phospho group." [] synonym: "[(2R,3S)-3,5-dihydroxytetrahydrofuran-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 5-phosphate" RELATED [ChEBI:] synonym: "[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl phosphate" RELATED [SUBMITTER:] synonym: "2-deoxy-5-O-phosphonato-D-erythro-pentofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKZFLSZAWCYPOC-PYHARJCCSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:4474219 "Reaxys Registry Number" xref: SUBMITTER:DEOXY-RIBOSE-5P "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:55513 [Term] id: CHEBI:62890 name: 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-) def: "The organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3" [] synonym: "4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate" RELATED [UniProt:] synonym: "cThz-P" RELATED [SUBMITTER:] synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XWECMAHAKFWYNV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21534620 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62912 [Term] id: CHEBI:62959 name: N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." [] synonym: "N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(2-)" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:] synonym: "C63H103NO12P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEVJGTXBHJNFAZ-JXCMATCVSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:62958 [Term] id: CHEBI:63165 name: ribonucleoside monophosphate oxoanion is_a: CHEBI:58945 [Term] id: CHEBI:13197 name: ribonucleoside 3'-monophosphate(2-) def: "A ribonucleoside 3'-monophosphate(2-) oxoanion in which both of the acidic hydroxy groups from the phosphate moiety are deprotonated." [] synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:63165 relationship: is_conjugate_base_of CHEBI:37009 [Term] id: CHEBI:63212 name: 2-hydroxy-dAMP(2-) def: "An organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." [] synonym: "2'-deoxyisoguanosine monophosphate(2-)" RELATED [ChEBI:] synonym: "2-hydroxy-dAMP" RELATED [UniProt:] synonym: "2-HO-dAMP(2-)" RELATED [ChEBI:] synonym: "2'-deoxy-2-hydroxy-5'-O-phosphonatoadenosine" RELATED [IUPAC:] synonym: "2'-deoxy-2-oxo-5'-O-phosphonato-3-hydroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OH-dAMP(2-)" RELATED [ChEBI:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11756418 "PubMed citation" xref: CiteXplore:10373420 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63211 [Term] id: CHEBI:63224 name: 8-oxo-dGMP(2-) def: "An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP." [] synonym: "2'-deoxy-8-oxo-5'-O-phosphonato-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxo-dGMP" RELATED [UniProt:] synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQIVLFLYHYFRKU-VPENINKCSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:1309939 "PubMed citation" xref: CiteXplore:15850400 "PubMed citation" xref: MetaCyc:CPD-12365 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63223 [Term] id: CHEBI:63528 name: TMP(2-) def: "The organophosphate oxoanion that is the dianion of TMP arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "TMP dianion" RELATED [ChEBI:] synonym: "5-methyl-5'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyluridine 5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ribothymidine 5'-monophosphate anion" RELATED [ChEBI:] synonym: "C10H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWHDMPTQKSDTL-JXOAFFINSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63549 [Term] id: CHEBI:63527 name: TTP(4-) def: "The organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3." [] synonym: "ribothymidine 5'-triphosphate anion" RELATED [ChEBI:] synonym: "5-methyluridine 5'-triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyluridine 5'-triphosphate(3-)" RELATED [ChEBI:] synonym: "TTP" RELATED [ChEBI:] synonym: "TTP tetraanion" RELATED [ChEBI:] synonym: "C10H13N2O15P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZCIEJXAILMSQK-JXOAFFINSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:63550 is_a: CHEBI:58945 [Term] id: CHEBI:63576 name: maltose 1-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3." [] synonym: "alpha-maltose 1-phosphate(2-)" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-1-O-phosphonato-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-maltose 1-phosphate" RELATED [UniProt:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRKQBSISJQUWFI-QUYVBRFLSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20507595 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63592 [Term] id: CHEBI:63715 name: 8-oxo-dGDP(3-) def: "An organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3." [] synonym: "2'-deoxy-8-oxo-5'-O-[(phosphonatooxy)phosphinato]-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxo-dGDP trianion" RELATED [ChEBI:] synonym: "8-oxo-dGDP" RELATED [UniProt:] synonym: "C10H12N5O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21389046 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63728 [Term] id: CHEBI:63714 name: 7-methylguanosine 5'-diphosphate(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3." [] synonym: "7-methylguanosine 5'-diphosphate dianion" RELATED [ChEBI:] synonym: "7-methyl-GDP(2-)" RELATED [ChEBI:] synonym: "7-methylguanosine 5'-diphosphate" RELATED [UniProt:] synonym: "7-methyl-5'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O11P2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBASPRRECYVBRF-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12198172 "PubMed citation" xref: SUBMITTER:18441014 "PubMed citation" xref: Reaxys:9740597 "Reaxys Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63729 [Term] id: CHEBI:63740 name: P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-) def: "An organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate" [] synonym: "P(1),P(6)-bis(5'-adenosyl)hexaphosphate" RELATED [UniProt:] synonym: "P(1),P(6)-bis(5'-adenosyl)hexaphosphate" RELATED [ChEBI:] synonym: "C20H24N10O25P6" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-6/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZCFFCOJNXGTIM-XPWFQUROSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63689 [Term] id: CHEBI:63682 name: (13E)-labda-7,13-dien-15-yl diphosphate(3-) def: "An organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (13E)-labda-7,13-dien-15-yl diphosphate." [] synonym: "(13E)-labda-7,13-dien-15-yl diphosphate" RELATED [UniProt:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXMSAANDYUEKO-RVDMUPIBSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21751328 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63750 [Term] id: CHEBI:63813 name: adenosine 5'-pentaphosphate(6-) def: "An organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3." [] synonym: "adenosine 5'-pentaphosphate" RELATED [UniProt:] synonym: "adenosine 5'-pentaphosphate hexa-anion" RELATED [ChEBI:] synonym: "adenosine 5'-pentaphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-[({[({[(phosphonatooxy)phosphinato]oxy}phosphinato)oxy]phosphinato}oxy)phosphinato]adenosine" RELATED [IUPAC:] synonym: "C10H12N5O19P5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-6/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYJWVZZCMBUPSP-KQYNXXCUSA-H" RELATED InChIKey [ChEBI:] xref: CiteXplore:12121577 "PubMed citation" xref: MetaCyc:CPD-11561 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:40096 [Term] id: CHEBI:63814 name: 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-) def: "An organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate." [] synonym: "7-methyl-5'-O-[(phosphonatooxy)phosphinato]-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N5O11P2" RELATED FORMULA [ChEBI:] synonym: "CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODJOAVWUWVHJ-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:43977 [Term] id: CHEBI:64107 name: 8-bromo-3',5'-cyclic GMP(1-) def: "An organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group." [] synonym: "8-bromoguanosine 3',5'-cyclic phosphate anion" RELATED [ChEBI:] synonym: "8-bromoguanosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-bromoguanosine 3',5'-cyclic phosphate" RELATED [ChEBI:] synonym: "8-bromoguanosine 3',5'-cyclic phosphate(1-)" RELATED [ChEBI:] synonym: "C10H10BrN5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFCOOWNNHGGOD-UMMCILCDSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8170644 "Reaxys Registry Number" is_a: CHEBI:58945 [Term] id: CHEBI:64283 name: copal-8-ol diphosphate(3-) def: "An organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3." [] synonym: "copal-8-ol diphosphate trianion" RELATED [ChEBI:] synonym: "copal-8-ol diphosphate" RELATED [UniProt:] synonym: "(13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate" RELATED [MetaCyc:] synonym: "C20H35O8P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)(O)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGVATANBJCRHY-NUKBDRAPSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20595348 "PubMed citation" xref: SUBMITTER:CPD-12745 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64293 [Term] id: CHEBI:64285 name: (-)-bornyl diphosphate(3-) def: "An organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3." [] synonym: "(2R,4S)-bornyl diphosphate" RELATED [UniProt:] synonym: "(2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphosphate" RELATED [SUBMITTER:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-QXFUBDJGSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3759972 "PubMed citation" xref: SUBMITTER:4084562 "PubMed citation" xref: SUBMITTER:2178556 "PubMed citation" xref: SUBMITTER:3997807 "PubMed citation" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64298 [Term] id: CHEBI:63529 name: guanyl deoxyribonucleotide oxoanion def: "An organophosphate oxoanion that is a guanyl 2'-deoxyribose with one or more deprotonated phosphates on either or both of the 5'- or 3'-hydroxy groups." [] synonym: "guanyl deoxyribonucleotide anion" RELATED [ChEBI:] synonym: "guanosine deoxyribonucleotide anion" RELATED [ChEBI:] synonym: "guanosine deoxyribonucleotide" RELATED [ChEBI:] synonym: "guanosine deoxyribonucleotide oxoanion" RELATED [ChEBI:] synonym: "guanyl deoxyribonucleotide" RELATED [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:63573 [Term] id: CHEBI:64420 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine(4-) def: "A UDP-glycopeptide that has formula C38H56N8O27P2." [] synonym: "UDP-MurNAc-tetrapeptide (4-)" RELATED [SUBMITTER:] synonym: "C38H56N8O27P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-4/t14-,15+,16?,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTWNLXGSDZECO-YQQWFQAASA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:UDP-MURNAC-TETRAPEPTIDE "MetaCyc" is_a: CHEBI:58945 is_a: CHEBI:35257 [Term] id: CHEBI:64841 name: 1D-myo-inositol 6-phosphate(2-) synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64838 [Term] id: CHEBI:64743 name: monolysocardiolipin(2-) def: "The organophosphate oxoanion formed from monolysocardiolipin by deprotonation of the two phospho groups; principal species present at pH 7.3" [] synonym: "MLCL" RELATED [SUBMITTER:] synonym: "monolysocardiolipin" RELATED [UniProt:] synonym: "C12H17O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:60430 [Term] id: CHEBI:64846 name: glycyl-AMP(1-) def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP." [] synonym: "glycyl-adenylate(1-)" RELATED [SUBMITTER:] synonym: "5'-O-[(glycyloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "glycyl-AMP anion" RELATED [ChEBI:] synonym: "5'-O-[(2-aminoacetoxy)phosphinato]adenosine" RELATED [IUPAC:] synonym: "5'-adenylic acid glycine anhydride(1-)" RELATED [ChEBI:] synonym: "5'-adenylic acid glycine anhydride anion" RELATED [ChEBI:] synonym: "C12H16N6O8P" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/p-1/t5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HROXHMRQKGGIFT-JJNLEZRASA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9993 "MetaCyc" is_a: CHEBI:58945 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:24373 relationship: is_conjugate_base_of CHEBI:64849 [Term] id: CHEBI:64847 name: L-threonyl-AMP(1-) def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP." [] synonym: "5'-adenylic acid L-serine anhydride(1-)" RELATED [ChEBI:] synonym: "5'-adenylic acid L-threonine anhydride anion" RELATED [ChEBI:] synonym: "5'-O-({[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy}phosphinato)adenosine" RELATED [IUPAC:] synonym: "5'-O-[(L-threonyloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl-adenylate(1-)" RELATED [SUBMITTER:] synonym: "C14H20N6O9P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/p-1/t5-,6-,7+,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYBNSQASHCKPHX-DWVDDHQFSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9994 "MetaCyc" is_a: CHEBI:58945 is_a: CHEBI:26987 relationship: has_functional_parent CHEBI:16027 relationship: is_conjugate_base_of CHEBI:64851 [Term] id: CHEBI:64879 name: 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-) def: "A triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "2-acetamido-4-O-{2-acetamido-2-deoxy-6-O-[(2,3-dihydroxypropoxy)phosphinato]-beta-D-mannopyranosyl}-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "prenyl-P-P-GlcNAc-ManNAc-P-Gro" RELATED [MetaCyc:] synonym: "C74H122N2O22P3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64?,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBAAEKNACXMQRG-SJVIKZLLSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-5802 "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64892 [Term] id: CHEBI:64883 name: diacetylchitobiose-6'-phosphate(2-) def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3." [] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "diacetylchitobiose-6'-phosphate" RELATED [ChEBI:] synonym: "N,N'-diacetylchitobiose-6-phosphate" RELATED [ChEBI:] synonym: "diacetylchitobiose-6-phosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "diacetylchitobiose-6'-phosphate" RELATED [UniProt:] synonym: "C16H27N2O14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYKNQNQCPWDNAK-CBTAGEKQSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:DIACETYLCHITOBIOSE-6-PHOSPHATE "MetaCyc" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64897 [Term] id: CHEBI:64886 name: C20 sphinganine 1-phosphate(1-) def: "The organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate." [] synonym: "C20 sphinganine 1-phosphate(1-)" EXACT [ChEBI:] synonym: "(2S,3R)-2-ammonio-3-hydroxyeicosyl phosphate" RELATED [ChEBI:] synonym: "(2S,3R)-2-ammonio-3-hydroxyicosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20 sphinganine 1-phosphate" RELATED [UniProt:] synonym: "(2S,3R)-2-azaniumyl-3-hydroxyeicosyl phosphate" RELATED [ChEBI:] synonym: "(2S,3R)-2-azaniumyl-3-hydroxyicosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H43NO5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24)25/h19-20,22H,2-18,21H2,1H3,(H2,23,24,25)/p-1/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYZCBKZGOIPIU-VQTJNVASSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:64917 [Term] id: CHEBI:58588 name: flavonol oxoanion def: "The conjugate base of a flavonol compound." [] synonym: "flavonolate" RELATED [ChEBI:] synonym: "C15H4O3R5" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:28802 is_a: CHEBI:25696 [Term] id: CHEBI:58412 name: syringetin(1-) def: "The 3-oxoanion of syringetin." [] synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18215 is_a: CHEBI:58588 [Term] id: CHEBI:58395 name: myricetin(1-) def: "A flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." [] synonym: "myricetin" RELATED [UniProt:] synonym: "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3710398 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18152 is_a: CHEBI:58588 [Term] id: CHEBI:60006 name: laricitrin(1-) def: "The conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3." [] synonym: "laricitrin anion" RELATED [ChEBI:] synonym: "laricitrin 3-olate" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "laricitrin" RELATED [UniProt:] synonym: "C16H11O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFYMYCCYMJIYAB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58588 relationship: is_conjugate_base_of CHEBI:31763 [Term] id: CHEBI:58883 name: flavonolate 7-O-beta-D-glucoside def: "The conjugate base of a 7-O-beta-D-glucosylflavonol compound." [] synonym: "flavonol 7-O-beta-D-glucoside" RELATED [UniProt:] synonym: "flavonolate 7-O-beta-D-glucosides" RELATED [ChEBI:] synonym: "C21H15O9R4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c([O-])c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52144 is_a: CHEBI:25696 [Term] id: CHEBI:58407 name: isoscoparin-7-olate def: "The 7-oxoanion of isoscoparin." [] synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H21O11" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18200 is_a: CHEBI:25696 [Term] id: CHEBI:58417 name: 3-demethylubiquinone-9(1-) def: "Conjugate base of 3-demethylubiquinone-9." [] synonym: "2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H79O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C([O-])C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:18238 [Term] id: CHEBI:58447 name: isovitexin-7-olate def: "The 7-oxoanion of isovitexin." [] synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18330 is_a: CHEBI:25696 [Term] id: CHEBI:58470 name: apigenin-7-olate def: "The 7-oxoanion of apigenin" [] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6979399 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18388 is_a: CHEBI:25696 [Term] id: CHEBI:58474 name: 3,6-dioxocyclohexa-1,4-dien-1-olate def: "Conjugate base of 2-hydroxy-1,4-benzoquinone" [] synonym: "3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8199492 "Beilstein Registry Number" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:18400 [Term] id: CHEBI:58539 name: L-dehydroascorbate def: "An organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position." [] synonym: "2-[(1S)-1,2-dihydroxyethyl]-3,4,5-trioxotetrahydrofuran-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "dehydro-L-ascorbate" RELATED [ChEBI:] synonym: "L-dehydroascorbic acid(1-)" RELATED [ChEBI:] synonym: "dehydroascorbate" RELATED [ChEBI:] synonym: "L-dehydroascorbate anion" RELATED [ChEBI:] synonym: "C6H5O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C-]1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESHPIGALOBJLM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: Reaxys:5562275 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:27956 is_a: CHEBI:25696 [Term] id: CHEBI:58544 name: 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate def: "Conjugate base of 3,3',4',5,7-pentahydroxy-8-methoxyflavone" [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O8" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28018 is_a: CHEBI:25696 [Term] id: CHEBI:58571 name: 5-methylbarbituride def: "Conjugate base of 5-methylbarbituric acid." [] synonym: "5-methyl-2,4,6-trioxohexahydropyrimidin-5-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "C[c-]1c(=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBBZMONZPQRPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28492 is_a: CHEBI:25696 [Term] id: CHEBI:58573 name: kaempferol oxoanion def: "The 3-oxoanion of kaempferol." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28499 is_a: CHEBI:25696 [Term] id: CHEBI:58604 name: L-mimosine(1-) def: "Conjugate base of L-mimosine." [] synonym: "(2S)-2-azaniumyl-3-(3-oxido-4-oxopyridin-1(4H)-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cn1ccc(=O)c([O-])c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29063 is_a: CHEBI:25696 [Term] id: CHEBI:58616 name: 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate def: "Conjugate base of 3-hydroxy-2-methylquinolin-4(1H)-one." [] synonym: "2-methyl-4-oxo-1,4-dihydroquinolin-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c2ccccc2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCXZVPPDJYLDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29216 is_a: CHEBI:25696 [Term] id: CHEBI:58636 name: 2-hydroxy-2,3-dihydrogenistein-7-olate def: "The 7-oxoanion of 2-hydroxy-2,3-dihydrogenistein." [] synonym: "2,5-dihydroxy-3-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O6" RELATED FORMULA [ChEBI:] synonym: "OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31080 is_a: CHEBI:25696 [Term] id: CHEBI:57266 name: (-)-usnic acid(2-) def: "Dianion of (-)-usnic acid." [] synonym: "(9aS)-4,8-diacetyl-3-hydroxy-2,9a-dimethyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-1,7-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:122 is_a: CHEBI:25696 [Term] id: CHEBI:57284 name: 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate def: "Conjugate base of 5,7-dihydroxy-4'-methoxyflavone." [] synonym: "5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15335 is_a: CHEBI:25696 [Term] id: CHEBI:57294 name: (+)-dihydrokaempferol 7-oxoanion def: "Conjugate base of (+)-dihydrokaempferol." [] synonym: "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15401 is_a: CHEBI:25696 [Term] id: CHEBI:58691 name: (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate def: "Conjugate base of (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=C([O-])C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/p-1/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5013309 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:4077 is_a: CHEBI:25696 [Term] id: CHEBI:58696 name: flaviolin-2-olate def: "Conjugate base of flaviolin." [] synonym: "5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:42646 is_a: CHEBI:25696 [Term] id: CHEBI:59252 name: linear tetrapyrrole anion def: "An organic anion arising from deprotonation of a acyclic tetrapyrrole compound." [] synonym: "acyclic tetrapyrrole anion" RELATED [ChEBI:] synonym: "linear tetrapyrrole anions" RELATED [ChEBI:] synonym: "acyclic tetrapyrrole anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:58716 name: red chlorophyll catabolite(2-) def: "Dianion of red chlorophyll catabolite." [] synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H36N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUGDLVKQDJHHDW-CRRWILEESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47899 is_a: CHEBI:59252 [Term] id: CHEBI:58719 name: primary fluorescent chlorophyll catabolite(2-) def: "Dianion of primary fluorescent chlorophyll catabolite." [] synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H39N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b31-29-/t17-,21-,23?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHQSFNUIHPNTMW-LRYVNUGJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47951 is_a: CHEBI:59252 [Term] id: CHEBI:57845 name: preuroporphyrinogen(8-) def: "Octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3." [] synonym: "preuroporphyrinogen octaanion" RELATED [ChEBI:] synonym: "3,8,13,18-tetrakis(carboxylatomethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H38N4O17" RELATED FORMULA [ChEBI:] synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16645 is_a: CHEBI:59252 [Term] id: CHEBI:57899 name: 15,16-dihydrobiliverdin(2-) def: "Dicarboxylate anion of 15,16-dihydrobiliverdin; major species at pH 7.3." [] synonym: "8,12-bis(2-carboxylatoethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "15,16-dihydrobiliverdin dianion" RELATED [ChEBI:] synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b27-14-,28-15-/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQHDSLZHMAUUQK-ZTYGKHTCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16790 is_a: CHEBI:59252 [Term] id: CHEBI:61796 name: dinoflagellate luciferin(1-) def: "The linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3." [] synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "dinoflagellate luciferin" RELATED [UniProt:] synonym: "C33H39N4O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1([NH2+]\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:61702 relationship: is_conjugate_acid_of CHEBI:61706 is_a: CHEBI:59252 [Term] id: CHEBI:58781 name: (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate def: "Conjugate base of (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one." [] synonym: "(4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1c(O)c(C)c(O)c(c1O)[C@@]1(C)C=CC([O-])=C(C(C)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49098 is_a: CHEBI:25696 [Term] id: CHEBI:57986 name: riboflavin(1-) def: "The anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "riboflavin" RELATED [UniProt:] synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI:] synonym: "C17H19N4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4924198 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17015 is_a: CHEBI:25696 [Term] id: CHEBI:59561 name: diamino acid anion is_a: CHEBI:25696 [Term] id: CHEBI:59635 name: organophosphonate oxoanion def: "An organic phosphonic acid derivative in which one or more oxygen atoms of the phosphonate group(s) has been deprotonated." [] synonym: "organophosphonate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:36360 [Term] id: CHEBI:44940 name: 4-nitrophenyl methylphosphonate def: "A phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206." [] synonym: "4-nitrophenyl methylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO5P" RELATED FORMULA [ChEBI:] synonym: "CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJPXTXIEAOSJBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PNP "PDBeChem" xref: PDB:1KNO "PDB" xref: CiteXplore:8524836 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:35716 is_a: CHEBI:59635 [Term] id: CHEBI:44480 name: 5-(p-nitrophenylphosphonate)pentanoic acid def: "A nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7." [] synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" RELATED [PDBeChem:] synonym: "(5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate" RELATED [PDB:] synonym: "5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13NO7P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVVZSEXTAACTPS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:NPE "PDBeChem" xref: PDB:1GAF "PDB" xref: CiteXplore:9180069 "PubMed citation" xref: PDB:1AJ7 "PDB" xref: CiteXplore:8599084 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:35716 is_a: CHEBI:25384 is_a: CHEBI:59635 [Term] id: CHEBI:59458 name: N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-) alt_id: CHEBI:57507 def: "Trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate trianion" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate" RELATED [UniProt:] synonym: "C12H20N2O9PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15769 is_a: CHEBI:59635 [Term] id: CHEBI:60032 name: undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) def: "The ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3." [] synonym: "N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "C86H140N7O21P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SULOOAFLXMQJSF-OGDYFQGPSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:37738 [Term] id: CHEBI:60033 name: lipid II(3-) def: "The organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3." [] synonym: "N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)" RELATED [ChEBI:] synonym: "C94H153N8O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULXTYUPMJXVUHQ-OVTFQNCVSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:27692 [Term] id: CHEBI:58383 name: phosphonoacetaldehyde(1-) def: "An organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3." [] synonym: "hydrogen (2-oxoethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonoacetaldehyde" RELATED [UniProt:] synonym: "phosphonoacetaldehyde anion" RELATED [ChEBI:] synonym: "C2H4O4P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEMKIGUKNDOZEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18124 is_a: CHEBI:59635 [Term] id: CHEBI:60991 name: 2-hydroxyethylphosphonic acid(1-) def: "An organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3." [] synonym: "hydrogen (2-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyethylphosphonate" RELATED [UniProt:] synonym: "HEP" RELATED [ChEBI:] synonym: "2-hydroxyethylphosphonate" RELATED [ChEBI:] synonym: "2-hydroxyethylphosphonic acid anion" RELATED [ChEBI:] synonym: "C2H6O4P" RELATED FORMULA [ChEBI:] synonym: "OCCP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEHJHHHUIGULEI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:20258300 "Reaxys Registry Number" is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:1159 [Term] id: CHEBI:61387 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) def: "The organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3." [] synonym: "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol" RELATED [UniProt:] synonym: "C87H139N7O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNWZQTONLRRPST-KLDRQJOASA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C5 "MetaCyc" is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:61543 [Term] id: CHEBI:61388 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) def: "The organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3." [] synonym: "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [UniProt:] synonym: "C95H152N8O28P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXJNZXDFVLDLEI-DYDCPVFNSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C6 "MetaCyc" is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:28138 [Term] id: CHEBI:62247 name: (1R,2S)-epoxypropylphosphonate(1-) def: "An organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3." [] synonym: "(1R,2S)-epoxypropylphosphonate" RELATED [UniProt:] synonym: "fosfomycin(1-)" RELATED [ChEBI:] synonym: "hydrogen [(2R,3S)-3-methyloxiran-2-yl]phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "fosfomycin" RELATED [SUBMITTER:] synonym: "C3H6O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H]1P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1113 "MetaCyc" xref: SUBMITTER:18656958 "PubMed citation" is_a: CHEBI:59635 relationship: is_conjugate_acid_of CHEBI:62419 relationship: has_role CHEBI:22582 relationship: is_conjugate_base_of CHEBI:28915 [Term] id: CHEBI:62419 name: (1R,2S)-epoxypropylphosphonate(2-) def: "An organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid." [] synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-epoxypropylphosphonate dianion" RELATED [ChEBI:] synonym: "(1R,2S)-epoxypropylphosphonate" RELATED [ChEBI:] synonym: "fosfomycin(2-)" RELATED [ChEBI:] synonym: "fosfomycin" RELATED [ChEBI:] synonym: "fosfomycin dianion" RELATED [ChEBI:] synonym: "C3H5O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H]1P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:6357073 "PubMed citation" xref: CiteXplore:3637200 "PubMed citation" xref: CiteXplore:3782953 "PubMed citation" xref: CiteXplore:18656958 "PubMed citation" xref: CiteXplore:6440482 "PubMed citation" xref: CiteXplore:832538 "PubMed citation" xref: CiteXplore:6739142 "PubMed citation" xref: CiteXplore:10681332 "PubMed citation" xref: CiteXplore:6725145 "PubMed citation" xref: CiteXplore:3900283 "PubMed citation" is_a: CHEBI:59635 relationship: is_conjugate_base_of CHEBI:62247 [Term] id: CHEBI:59653 name: arseno-mycothiol(1-) def: "The anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxyarsinato)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenomycothiol(1-)" RELATED [ChEBI:] synonym: "C17H30AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-1/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:59651 relationship: is_conjugate_acid_of CHEBI:59655 [Term] id: CHEBI:59655 name: arseno-mycothiol(2-) def: "The dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsonato-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenomycothiol(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arseno-mycothiol" RELATED [UniProt:] synonym: "C17H29AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19286650 "PubMed citation" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:59653 [Term] id: CHEBI:58795 name: 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate def: "Conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group." [] synonym: "acireductone" RELATED [UniProt:] synonym: "1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C(\\[O-])=C\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49252 is_a: CHEBI:25696 [Term] id: CHEBI:58806 name: ascopyrone M(1-) def: "Conjugate base of ascopyrone M." [] synonym: "ascopyrone M anion" RELATED [ChEBI:] synonym: "(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OCC(=O)C([O-])=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50070 is_a: CHEBI:25696 [Term] id: CHEBI:58807 name: ascopyrone P(1-) def: "Conjugate base of ascopyrone P." [] synonym: "(2S)-2-(hydroxymethyl)-4-oxo-3,4-dihydro-2H-pyran-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1CC(=O)C([O-])=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50071 is_a: CHEBI:25696 [Term] id: CHEBI:58812 name: sophoraflavanone B(1-) def: "Conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:] synonym: "sophoraflavanone B anion" RELATED [ChEBI:] synonym: "C20H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50207 is_a: CHEBI:25696 [Term] id: CHEBI:58813 name: leachianone G(1-) def: "Conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group." [] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:] synonym: "leachianone G anion" RELATED [ChEBI:] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50208 is_a: CHEBI:25696 [Term] id: CHEBI:59697 name: dantrolene(1-) def: "The organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene." [] synonym: "3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin anion" RELATED [ChEBI:] synonym: "dantrolene anion" RELATED [ChEBI:] synonym: "C14H9N4O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOMQRBLCMDCEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:4317 [Term] id: CHEBI:58871 name: 3,3'-biflaviolin 2,2'-diolate def: "Dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions." [] synonym: "6,6',8,8'-tetrahydroxy-1,1',4,4'-tetraoxo-1,1',4,4'-tetrahydro-2,2'-binaphthalene-3,3'-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" RELATED [ChEBI:] synonym: "C20H8O10" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51836 is_a: CHEBI:25696 [Term] id: CHEBI:58872 name: 3,8'-biflaviolin 2,2'-diolate def: "Dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions." [] synonym: "2,4,6',8'-tetrahydroxy-1',4',5,8-tetraoxo-1',4',5,8-tetrahydro-1,2'-binaphthalene-3',7-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" RELATED [ChEBI:] synonym: "C20H8O10" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51837 is_a: CHEBI:25696 [Term] id: CHEBI:59711 name: hydrogensquarate def: "The conjugate base of squaric acid, in which one of the hydroxy groups has lost its proton." [] synonym: "hydrogensquarate anion" RELATED [ChEBI:] synonym: "2-hydroxy-3,4-dioxocyclobut-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "squarate(1-)" RELATED [ChEBI:] synonym: "C4HO4" RELATED FORMULA [ChEBI:] synonym: "Oc1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4177223 "Beilstein Registry Number" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:52141 relationship: is_conjugate_acid_of CHEBI:59712 [Term] id: CHEBI:58882 name: phosphinothricin(1-) def: "Conjugate base of phosphinothricin arising from deprotonation of the phosphinate function." [] synonym: "2-azaniumyl-4-(methylphosphinato)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-4-(methylphosphinato)butanoate" RELATED [ChEBI:] synonym: "C5H11NO4P" RELATED FORMULA [ChEBI:] synonym: "CP([O-])(=O)CCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJOBQBIJHVGMQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52136 is_a: CHEBI:25696 [Term] id: CHEBI:57480 name: 2,3-dihydrobiochanin A(1-) def: "Conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydrobiochanin A anion" RELATED [ChEBI:] synonym: "C16H13O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15712 is_a: CHEBI:25696 [Term] id: CHEBI:58925 name: kaempferide(1-) def: "Conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group." [] synonym: "kaempferide anion" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:6099 is_a: CHEBI:25696 [Term] id: CHEBI:57545 name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-) def: "An organic anion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group." [] synonym: "luteolin" RELATED [UniProt:] synonym: "luteolin-7-olate anion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15864 is_a: CHEBI:25696 [Term] id: CHEBI:57592 name: cyclohexylsulfamate def: "The conjugate base of cyclohexylsulfamic acid." [] synonym: "cyclohexylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4135617 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15964 is_a: CHEBI:25696 [Term] id: CHEBI:57612 name: phosphonatoguanidiniumylacetate(2-) def: "Dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group." [] synonym: "{[iminiumyl(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:] synonym: "2-{[iminiumyl(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:] synonym: "phosphonatoguanidiniumylacetate dianion" RELATED [ChEBI:] synonym: "{[iminio(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:] synonym: "N-[iminiumyl(phosphonatoamino)methyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N3O5P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16034 is_a: CHEBI:25696 [Term] id: CHEBI:59904 name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-) def: "Conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3." [] synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin-3-ide" RELATED [ChEBI:] synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin anion" RELATED [ChEBI:] synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin" RELATED [UniProt:] synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUTUUCYDXGWRNU-XQQFMLRXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:43034 is_a: CHEBI:25696 [Term] id: CHEBI:60013 name: vitexin 2''-O-alpha-L-rhamnoside(1-) def: "The conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene." [] synonym: "vitexin 2''-O-alpha-L-rhamnoside anion" RELATED [ChEBI:] synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:] synonym: "vitexin 2''-O-alpha-L-rhamnoside" RELATED [UniProt:] synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "vitexin 2''-O-alpha-L-rhamnoside-7-olate" RELATED [ChEBI:] synonym: "C27H29O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:32298 [Term] id: CHEBI:60038 name: flavonoid oxoanion def: "Any anion arising from deprotonation of at least one OH group in a flavonoid compound." [] synonym: "flavonoid oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:60037 name: cis-dihydroquercetin-7-olate def: "The conjugate base of cis-dihydroquercetin arising from selective deprotonation of the 7-OH group; major species at pH 7.3." [] synonym: "(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-dihydroquercetin anion" RELATED [ChEBI:] synonym: "cis-dihydroquercetin(1-)" RELATED [ChEBI:] synonym: "C15H11O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-GJZGRUSLSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60038 relationship: is_conjugate_base_of CHEBI:32330 [Term] id: CHEBI:60045 name: tricetin(1-) def: "The conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." [] synonym: "tricetin" RELATED [UniProt:] synonym: "5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "tricetin anion" RELATED [ChEBI:] synonym: "tricetin 7-olate" RELATED [ChEBI:] synonym: "C15H9O7" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:507499 is_a: CHEBI:60038 [Term] id: CHEBI:60014 name: 3'-O-methyltricetin(1-) def: "The conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." [] synonym: "3'-O-methyltricetin" RELATED [UniProt:] synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGPOBASOHYMNAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59976 is_a: CHEBI:60038 [Term] id: CHEBI:60016 name: 3',5'-di-O-methyltricetin(1-) def: "The conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." [] synonym: "3',5'-di-O-methyltricetin" RELATED [UniProt:] synonym: "5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59979 is_a: CHEBI:60038 [Term] id: CHEBI:60020 name: 3',4',5'-O-trimethyltricetin(1-) def: "The conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." [] synonym: "5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5'-O-trimethyltricetin" RELATED [UniProt:] synonym: "C18H15O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:543745 is_a: CHEBI:60038 [Term] id: CHEBI:60090 name: 7-hydroxyflavon-3-olate def: "Conjugate base of a 7-hydroxyflavonol compound arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." [] synonym: "7-O-hydroxy-flavonol" RELATED [UniProt:] synonym: "C15H5O4R4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c([O-])c2=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52267 is_a: CHEBI:60038 [Term] id: CHEBI:57694 name: quercetin-3-olate def: "Conjugate base of quercetin arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." [] synonym: "quercetin anion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "quercetin" RELATED [UniProt:] synonym: "C15H9O7" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3702111 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16243 is_a: CHEBI:60038 [Term] id: CHEBI:57759 name: gossypetin-3-olate def: "The conjugate base of gossypetin arising from selective deprotonation of the hydroxy group at the 3-position; major species at pH 7.3." [] synonym: "gossypetin anion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O8" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16400 is_a: CHEBI:60038 [Term] id: CHEBI:57799 name: 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) def: "A flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "4',5-dihydroxy-3'-methoxyflavon-7-olate anion" RELATED [ChEBI:] synonym: "C16H11O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16514 is_a: CHEBI:60038 [Term] id: CHEBI:57842 name: vitexin 2''-O-beta-D-glucoside(1-) def: "Conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "vitexin 2''-O-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "C27H29O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-1/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16631 is_a: CHEBI:60038 [Term] id: CHEBI:57914 name: kievitone-7-olate def: "The oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3." [] synonym: "kievitone anion" RELATED [ChEBI:] synonym: "kievitone(1-)" RELATED [ChEBI:] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "kievitone-7-olate anion" RELATED [ChEBI:] synonym: "C20H19O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16832 is_a: CHEBI:60038 [Term] id: CHEBI:57928 name: 3',4',5-trihydroxy-3-methoxyflavon-7-olate def: "The conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "3',4',5-trihydroxy-3-methoxyflavon-7-olate(1-)" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5-trihydroxy-3-methoxyflavon-7-olate anion" RELATED [ChEBI:] synonym: "C16H11O7" RELATED FORMULA [ChEBI:] synonym: "COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16860 is_a: CHEBI:60038 [Term] id: CHEBI:57963 name: vitexin-7-olate def: "Conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "vitexin-7-olate(1-)" RELATED [ChEBI:] synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "vitexin-7-olate anion" RELATED [ChEBI:] synonym: "vitexin anion" RELATED [ChEBI:] synonym: "C21H19O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16954 is_a: CHEBI:60038 [Term] id: CHEBI:58192 name: quercitrin-7-olate def: "Conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "quercitrin-7-olate anion" RELATED [ChEBI:] synonym: "3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" RELATED [IUPAC:] synonym: "3-[(alpha-L-rhamnopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "quercitrin-7-olate(1-)" RELATED [ChEBI:] synonym: "C21H19O11" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17558 is_a: CHEBI:60038 [Term] id: CHEBI:58194 name: biochanin A(1-) def: "Conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A anion" RELATED [ChEBI:] synonym: "C16H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17574 is_a: CHEBI:60038 [Term] id: CHEBI:58292 name: (S)-naringenin(1-) def: "A flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "(2S)-naringenin" RELATED [UniProt:] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-naringenin anion" RELATED [ChEBI:] synonym: "C15H11O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/p-1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17846 is_a: CHEBI:60038 [Term] id: CHEBI:58329 name: (+)-taxifolin(1-) def: "A flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-taxifolin anion" RELATED [ChEBI:] synonym: "(+)-taxifolin-7-olate" RELATED [ChEBI:] synonym: "C15H11O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17948 is_a: CHEBI:60038 [Term] id: CHEBI:58333 name: isoorientin(1-) def: "A flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "isoorientin 7-olate" RELATED [ChEBI:] synonym: "isoorientin anion" RELATED [ChEBI:] synonym: "C21H19O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17965 is_a: CHEBI:60038 [Term] id: CHEBI:61249 name: hesperetin(1-) def: "A flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group." [] synonym: "hesperetin anion" RELATED [ChEBI:] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "hesperetin" RELATED [UniProt:] synonym: "C16H13O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-7072 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28230 is_a: CHEBI:60038 [Term] id: CHEBI:57676 name: questin-2-olate def: "The conjugate base of questin arising from selective deprotonation of the 2-hydroxy group." [] synonym: "5-hydroxy-4-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16200 is_a: CHEBI:25696 [Term] id: CHEBI:60334 name: peptide anion def: "An anion formed by deprotonation of at least one peptide carboxy group." [] synonym: "peptide anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:57688 name: S-formylglutathionate(1-) def: "The conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group." [] synonym: "(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(formylsulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N3O7S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:16225 [Term] id: CHEBI:57727 name: N-formylmethanofuran(5-) def: "Pentacarboxylate anion of N-formylmethanofuran; major species at pH 7.3." [] synonym: "N-formylmethanofuran pentaanion" RELATED [ChEBI:] synonym: "C35H39N4O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGBIJPWAWLXPOC-XUJYPJAKSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:16314 [Term] id: CHEBI:57915 name: L-gamma-glutamyl-D-alaninate(1-) def: "The conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate" RELATED [IUPAC:] synonym: "gamma-L-glutamyl-D-alanine" RELATED [UniProt:] synonym: "L-gamma-glutamyl-D-alaninate anion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-UHNVWZDZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16834 is_a: CHEBI:60334 [Term] id: CHEBI:57925 name: glutathionate(1-) def: "A peptide anion obtained by protonation of both carboxy groups and the glutamyl amino group of glutathione; major species at pH 7.3." [] synonym: "glutathionate anion" RELATED [ChEBI:] synonym: "glutathione" RELATED [UniProt:] synonym: "glutathionate" RELATED [ChEBI:] synonym: "glutathionate ion" RELATED [ChEBI:] synonym: "C10H16N3O6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16856 is_a: CHEBI:60334 [Term] id: CHEBI:64981 name: gammaGluCys(IAN)Gly(1-) synonym: "NC(CCC(=O)NC(CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKWLNJKMRZQJG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 relationship: is_conjugate_base_of CHEBI:64980 relationship: has_functional_parent CHEBI:57925 relationship: has_functional_parent CHEBI:17566 is_a: CHEBI:24828 is_a: CHEBI:18379 [Term] id: CHEBI:58009 name: L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-) def: "The conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3." [] synonym: "L-gamma-glutamyl-L-cysteinyl-beta-alaninate anion" RELATED [ChEBI:] synonym: "C11H18N3O6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKBNQXMLSMKLJV-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:17078 [Term] id: CHEBI:58140 name: tetrahydropteroyltri-L-glutamate(4-) def: "Tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3." [] synonym: "tetrahydropteroyltri-L-glutamate tetraanion" RELATED [ChEBI:] synonym: "C29H33N9O12" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWVHRYZTWZATH-XSLAGTTESA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:17420 [Term] id: CHEBI:58151 name: methanofuranate(4-) def: "Tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "methanofuranate tetraanion" RELATED [ChEBI:] synonym: "C34H40N4O15" RELATED FORMULA [ChEBI:] synonym: "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRUWFDORAQSRC-QYOOZWMWSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:17448 [Term] id: CHEBI:58173 name: L-gamma-glutamyl-L-cysteinate(1-) def: "Conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3." [] synonym: "L-gamma-glutamyl-L-cysteinate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-glutamyl-L-cysteinate anion" RELATED [ChEBI:] synonym: "C8H13N2O5S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:17515 [Term] id: CHEBI:58207 name: 5-methyltetrahydropteroyltri-L-glutamate(4-) def: "A peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3." [] synonym: "5-methyltetrahydropteroyltri-L-glutamate tetraanion" RELATED [ChEBI:] synonym: "5-methyltetrahydropteroyltri-L-glutamate" RELATED [ChEBI:] synonym: "C30H35N9O12" RELATED FORMULA [ChEBI:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:17614 [Term] id: CHEBI:58297 name: glutathione disulfide(2-) def: "A doubly-charged peptide anion arising fromn deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3." [] synonym: "glutathione disulfide dianion" RELATED [ChEBI:] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxylatomethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30N6O12S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:16716416 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17858 is_a: CHEBI:60334 [Term] id: CHEBI:61386 name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-) def: "Tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine" RELATED [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:] synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala" RELATED [IUBMB:] synonym: "C41H61N9O28P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMWOXEZVYQDRDF-MCZXNMLPSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C1 "MetaCyc" is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:18199 [Term] id: CHEBI:61396 name: L-alanyl-L-glutamate(1-) def: "A peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-alanyl-L-glutamate" RELATED [UniProt:] synonym: "L-alanine-L-glutamate" RELATED [SUBMITTER:] synonym: "L-alanyl-L-glutamate anion" RELATED [ChEBI:] synonym: "(2S)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate" RELATED [IUPAC:] synonym: "L-Ala-L-Glu(1-)" RELATED [ChEBI:] synonym: "(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAGTDAHUIRQA-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1445 "MetaCyc" is_a: CHEBI:60334 [Term] id: CHEBI:61395 name: L-alanyl-D-glutamate(1-) def: "A peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-Ala-gamma-D-Glu" RELATED [SUBMITTER:] synonym: "(2R)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ala-D-Glu(1-)" RELATED [ChEBI:] synonym: "(2R)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate" RELATED [IUPAC:] synonym: "L-alanyl-D-glutamate" RELATED [UniProt:] synonym: "L-alanyl-L-glutamate anion" RELATED [ChEBI:] synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAGTDAHUIRQA-CRCLSJGQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-ALA-GAMMA-D-GLU "MetaCyc" is_a: CHEBI:60334 [Term] id: CHEBI:61401 name: L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-) def: "A peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3." [] synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate" RELATED [UniProt:] synonym: "L-alanyl-gamma-D-glutamyl-diaminopimelate" RELATED [SUBMITTER:] synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate anion" RELATED [ChEBI:] synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate" RELATED [ChEBI:] synonym: "L-Ala-gamma-D-Glu-meso-Dap(1-)" RELATED [ChEBI:] synonym: "(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanyl-D-glutamyl-diaminopimelate anion" RELATED [ChEBI:] synonym: "C15H25N4O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMNCPUGORYYCEM-AXTSPUMRSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-ALA-GAMMA-D-GLU-DAP "MetaCyc" is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:61564 [Term] id: CHEBI:61983 name: L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-) def: "A peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3." [] synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate-D-alanine" RELATED [UniProt:] synonym: "L-Ala-gamma-D-Glu-meso-Dap-D-Ala anion" RELATED [ChEBI:] synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala(1-)" RELATED [ChEBI:] synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala anion" RELATED [ChEBI:] synonym: "(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}-7-{[(1R)-1-carboxylatoethyl]amino}-7-oxoheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30N5O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFGFFQOPKZHQLZ-RNWYCLNJSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1082 "MetaCyc" is_a: CHEBI:60334 relationship: is_conjugate_base_of CHEBI:62015 [Term] id: CHEBI:57718 name: barbiturate(2-) def: "Dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions." [] synonym: "2,4,6-trioxo-1,3-diazinane-1,5-diide" RELATED [ChEBI:] synonym: "2,4,6-trioxotetrahydro-2H-pyrimidine-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "barbiturate dianion" RELATED [ChEBI:] synonym: "C4H2N2O3" RELATED FORMULA [ChEBI:] synonym: "O=c1[cH-]c(=O)[n-]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVLZYMDNTPNTLV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7973338 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16294 is_a: CHEBI:25696 [Term] id: CHEBI:60345 name: organic phosphoramidate anion is_a: CHEBI:25696 [Term] id: CHEBI:57890 name: adenosine 5'-phosphoramidate(1-) def: "Conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3." [] synonym: "adenosine 5'-phosphoramidate anion" RELATED [ChEBI:] synonym: "5'-O-(aminophosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-phosphoramidate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N6O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDEMREUBLBGZBO-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4024873 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16771 is_a: CHEBI:60345 [Term] id: CHEBI:57838 name: N-phosphonatotaurocyamine(2-) def: "Dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3." [] synonym: "N-phosphonatotaurocyamine dianion" RELATED [ChEBI:] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N3O6PS" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JOYGYOHHMWVUFM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16621 is_a: CHEBI:60345 [Term] id: CHEBI:58092 name: N-phosphocreatinate(2-) def: "Dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3." [] synonym: "N-phosphocreatine dianion" RELATED [ChEBI:] synonym: "N-phosphocreatinate" RELATED [ChEBI:] synonym: "{[iminio(phosphonatoamino)methyl](methyl)amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N3O5P" RELATED FORMULA [ChEBI:] synonym: "CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MetaCyc:CREATINE-P "MetaCyc" relationship: is_conjugate_base_of CHEBI:17287 is_a: CHEBI:60345 [Term] id: CHEBI:58119 name: N(4)-phosphonatoagmatine(1-) def: "Conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3." [] synonym: "(4-{[amino(iminio)methyl]amino}butyl)phosphoramidoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-phosphonatoagmatine" RELATED [ChEBI:] synonym: "N(4)-phosphonatoagmatine anion" RELATED [ChEBI:] synonym: "C5H14N4O3P" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCCNP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYYDRBKHPQBWOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17358 is_a: CHEBI:60345 [Term] id: CHEBI:64322 name: fosaprepitant(2-) def: "An organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant." [] synonym: "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "fosaprepitant dianion" RELATED [ChEBI:] synonym: "C23H20F7N4O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/p-2/t12-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BARDROPHSZEBKC-OITMNORJSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:60345 relationship: is_conjugate_base_of CHEBI:64321 [Term] id: CHEBI:64311 name: fosaprepitant dimeglumine def: "An organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting" [] synonym: "MK-0517" RELATED [ChemIDplus:] synonym: "bis[1-deoxy-1-(methylazaniumyl)-D-glucitol] (3-{[(2R,3S)-2-{(1R,)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate" RELATED [IUPAC:] synonym: "Fosaprepitant meglumine" RELATED [KEGG DRUG:] synonym: "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid--1-deoxy-1-(methylamino)-D-glucitol (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H56F7N6O16P" RELATED FORMULA [ChEBI:] synonym: "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQHBYGYXDWZDL-OOZCZQCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D06597 "KEGG DRUG" xref: Patent:EP2303901 "Patent" xref: CiteXplore:16524680 "PubMed citation" xref: KEGG DRUG:265121-04-8 "CAS Registry Number" xref: ChemIDplus:265121-04-8 "CAS Registry Number" xref: ChEMBL:775733 "ChEMBL COMPOUND" xref: Reaxys:8608007 "Reaxys Registry Number" xref: Patent:WO2010018595 "Patent" xref: CiteXplore:20533894 "PubMed citation" xref: CiteXplore:20795794 "PubMed citation" xref: Patent:US2011130366 "Patent" xref: CiteXplore:19040346 "PubMed citation" is_a: CHEBI:46850 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:55350 relationship: has_part CHEBI:64322 [Term] id: CHEBI:64853 name: N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-) def: "An organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3." [] synonym: "N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester(1-)" RELATED [ChEBI:] synonym: "N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester anion" RELATED [ChEBI:] synonym: "GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate" RELATED [SUBMITTER:] synonym: "C19H29N7O10P" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFNHKQLBSCCNGG-YRGUDCOPSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:GMP-LYSINE-PHOSPHORAMIDATE "MetaCyc" is_a: CHEBI:60345 relationship: has_functional_parent CHEBI:17345 is_a: CHEBI:25095 relationship: is_conjugate_base_of CHEBI:64856 [Term] id: CHEBI:57775 name: stipitaton-4-olate def: "Conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3." [] synonym: "7-hydroxy-1,3,6-trioxo-3,6-dihydro-1H-cyclohepta[c]furan-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-1,3,6-trioxo-1H,3H,6H-cyclohepta[c]furan-4-olate" RELATED [ChEBI:] synonym: "C9H3O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IECSWTFJOUGQFO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16445 is_a: CHEBI:25696 [Term] id: CHEBI:57778 name: triacetate lactone oxoanion def: "Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3." [] synonym: "triacetate lactone(1-)" RELATED [ChEBI:] synonym: "6-methyl-2-oxo-2H-pyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc([O-])cc(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5254089 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16458 is_a: CHEBI:25696 [Term] id: CHEBI:57819 name: quinolin-4(1H)-one-3-olate def: "Conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3." [] synonym: "4-oxo-1,4-dihydroquinolin-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-4(1H)-one-3-olate anion" RELATED [ChEBI:] synonym: "quinolin-4(1H)-one-3-olate(1-)" RELATED [ChEBI:] synonym: "C9H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16569 is_a: CHEBI:25696 [Term] id: CHEBI:57864 name: (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate def: "Conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3." [] synonym: "(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1CC=C([O-])C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/p-1/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16694 is_a: CHEBI:25696 [Term] id: CHEBI:58201 name: 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-) def: "The anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH." [] synonym: "1-deoxy-1-(6,7-dimethyl-2,4-dioxo-2H-pteridin-3-id-8(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-dimethyl-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridin-3-ide" RELATED [ChEBI:] synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" RELATED [UniProt:] synonym: "C13H17N4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDXRJZUAJBNFL-XKSSXDPKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17601 is_a: CHEBI:25696 [Term] id: CHEBI:57900 name: oxidized Photinus luciferin(1-) def: "The conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3." [] synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized Photinus luciferin anion" RELATED [ChEBI:] synonym: "oxidised Photinus luciferin anion" RELATED [ChEBI:] synonym: "oxidised Photinus luciferin(1-)" RELATED [ChEBI:] synonym: "C10H5N2O2S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H5N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-4,13H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STZAIUOSQGEONE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:16792 [Term] id: CHEBI:58013 name: aspulvinone H(1-) def: "Conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3." [] synonym: "aspulvinone H anion" RELATED [ChEBI:] synonym: "2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H27O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:17099 [Term] id: CHEBI:58026 name: 8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate def: "The conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3." [] synonym: "8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate anion" RELATED [ChEBI:] synonym: "8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C(=O)C=C([O-])C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17136 is_a: CHEBI:25696 [Term] id: CHEBI:58067 name: (3Z,5S)-3-(1-oxidoethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione(1-) def: "Conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3." [] synonym: "(1Z)-1-[(5S)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxopyrrolidin-3-ylidene]ethanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDTVPRYVAHRIQ-BQGMYUGNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17233 is_a: CHEBI:25696 [Term] id: CHEBI:58070 name: dehydroascorbide(1-) def: "Conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3." [] synonym: "2-(1,2-dihydroxyethyl)-3,4,5-trioxooxolan-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "dehydroascorbic acid anion" RELATED [ChEBI:] synonym: "2-(1,2-dihydroxyethyl)-3,4,5-trioxotetrahydrofuran-2-ide" RELATED [ChEBI:] synonym: "dehydroascorbide anion" RELATED [ChEBI:] synonym: "C6H5O6" RELATED FORMULA [ChEBI:] synonym: "OCC(O)[C-]1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESHPIGALOBJLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17242 is_a: CHEBI:25696 [Term] id: CHEBI:58091 name: deacetylisoipecoside(1+) def: "The ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside." [] synonym: "deacetylisoipecoside cation" RELATED [ChEBI:] synonym: "(2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34NO11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTAVTRZTGFLKSC-ONGZBVEHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17286 is_a: CHEBI:35274 is_a: CHEBI:25696 [Term] id: CHEBI:58124 name: isovitexin 2''-O-beta-D-glucoside(1-) def: "The conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3." [] synonym: "(1S)-1,5-anhydro-2-O-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H29O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17379 is_a: CHEBI:25696 [Term] id: CHEBI:58176 name: phenylthioacetohydroximate def: "Conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3." [] synonym: "phenylthioacetohydroximate(1-)" RELATED [ChEBI:] synonym: "phenylthioacetohydroximate cation" RELATED [ChEBI:] synonym: "2-phenylethanehydroximothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NOS" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(/[S-])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHTJGIKQNHDTSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:17520 [Term] id: CHEBI:58240 name: aspulvinone E(1-) def: "An organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3." [] synonym: "aspulvinone E anion" RELATED [ChEBI:] synonym: "2-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H11O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:17704 [Term] id: CHEBI:58256 name: alpha-cyclopiazonate def: "An organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3." [] synonym: "(1Z)-1-[(6aR,11aS,11bR)-7,7-dimethyl-9,11-dioxo-2,6a,7,11,11a,11b-hexahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-10(9H)-ylidene]ethanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cyclopiazonate(1-)" RELATED [ChEBI:] synonym: "alpha-cyclopiazonate anion" RELATED [ChEBI:] synonym: "C20H19N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17734 is_a: CHEBI:25696 [Term] id: CHEBI:58277 name: dehydro-D-arabinono-1,4-lactone(1-) def: "An organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." [] synonym: "dehydro-D-arabinono-1,4-lactone anion" RELATED [ChEBI:] synonym: "(2R)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(=O)C(O)=C1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17803 is_a: CHEBI:25696 [Term] id: CHEBI:60501 name: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine(1-) def: "The anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH." [] synonym: "6-methyl-7-oxo-8-(1-D-ribityl)lumazine" RELATED [UniProt:] synonym: "C12H15N4O7" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,22,23)/p-1/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOYBRVGGKOJNFE-BBVRLYRLSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9183020 "PubMed citation" relationship: has_functional_parent CHEBI:16489 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:60900 [Term] id: CHEBI:58393 name: aureusidin-6-olate def: "An organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3." [] synonym: "aureusidin(1-)" RELATED [ChEBI:] synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)\\C=C1/Oc2cc([O-])cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18149 is_a: CHEBI:25696 [Term] id: CHEBI:61098 name: sorgoleone(1-) def: "An organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3." [] synonym: "sorgoleone" RELATED [UniProt:] synonym: "sorgoleone anion" RELATED [ChEBI:] synonym: "4-methoxy-3,6-dioxo-2-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29O4" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C([O-])=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=FGWRUVXUQWGLOX-AFJQJTPPSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17998204 "PubMed citation" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:61117 [Term] id: CHEBI:60531 name: flavin(1-) def: "Flavin protonated to pH 7.3" [] synonym: "flavin" RELATED [UniProt:] synonym: "C12H8N4O2R" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:30527 is_a: CHEBI:25696 [Term] id: CHEBI:61228 name: 2-benzyl-4-oxidomethylene-5-oxazolone(1-) def: "An organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group." [] synonym: "(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate" RELATED [ChEBI:] synonym: "2-benzyl-4-oxidomethylene-5-oxazolone" RELATED [ChEBI:] synonym: "2-benzyl-4-oxidomethylene-5-oxazolone anion" RELATED [ChEBI:] synonym: "C11H8NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APRNUCCTXLELPY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:61229 [Term] id: CHEBI:61693 name: carboxyalkyl phosphate oxoanion def: "An organic anion resulting from deprotonation of any carboxyalkyl phosphate." [] synonym: "carboxyalkyl phosphate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:50160 name: steroid acid anion def: "Any anion formed by loss of a proton from the carboxy group of a steroid acid." [] synonym: "steroid acid anions" RELATED [ChEBI:] is_a: CHEBI:35341 is_a: CHEBI:25696 [Term] id: CHEBI:50159 name: canrenoate def: "A steroid acid anion that has formula C22H29O4." [] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate" RELATED [IUPAC:] synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKZPPIHUVSDNM-WNHSNXHDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6282718 "Beilstein Registry Number" is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:50156 [Term] id: CHEBI:58874 name: taurohyocholate def: "Conjugate base of taurohyocholic acid." [] synonym: "taurohyocholate anion" RELATED [ChEBI:] synonym: "2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOLDPYUICCHJX-QZEPYOAJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52022 is_a: CHEBI:50160 [Term] id: CHEBI:60008 name: glycolithocholate def: "The conjugate base of glycolithocholic acid; major species at pH 7.3." [] synonym: "N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37998 is_a: CHEBI:50160 [Term] id: CHEBI:9407 name: taurochenodeoxycholate alt_id: CHEBI:57802 def: "The conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3." [] synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Taurochenodeoxycholate" EXACT [KEGG COMPOUND:] synonym: "taurochenodeoxycholate anion" RELATED [ChEBI:] synonym: "taurochenodeoxycholate(1-)" RELATED [ChEBI:] synonym: "taurochenodeoxycholate" EXACT [UniProt:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3919127 "Beilstein Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:16525 is_a: CHEBI:50160 [Term] id: CHEBI:58177 name: testolate def: "The conjugate base of testolic acid; major species at pH 7.3." [] synonym: "testolate(1-)" RELATED [ChEBI:] synonym: "testolate" EXACT [UniProt:] synonym: "testolate anion" RELATED [ChEBI:] synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUJXIPRPXRPTP-DZBHQSCQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17525 is_a: CHEBI:50160 [Term] id: CHEBI:58387 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate def: "A steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-7-ene-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H47O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFZKTIHSICSPG-DSHYQQBWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18134 is_a: CHEBI:50160 [Term] id: CHEBI:62461 name: helvolate def: "The steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3." [] synonym: "(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate" RELATED [ChEBI:] synonym: "(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate" RELATED [ChEBI:] synonym: "fumigacin(1-)" RELATED [ChEBI:] synonym: "C33H43O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFZYGLOIJNNRM-OAJDADRGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19216560 "PubMed citation" is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:62460 [Term] id: CHEBI:63823 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate def: "The steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24xi-tetrahydroxy-5beta-cholestan-26-oate" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoate" RELATED [ChEBI:] synonym: "C27H45O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAYYTQMQTAKHRM-QDVPYJSNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:48742 [Term] id: CHEBI:63824 name: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate def: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3." [] synonym: "tetraHCA" RELATED [ChEBI:] synonym: "C27H45O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAYYTQMQTAKHRM-ASDSSCPRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:63823 relationship: is_conjugate_base_of CHEBI:63820 [Term] id: CHEBI:64925 name: 4beta-methylzymosterol-4alpha-carboxylate def: "A steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylate" RELATED [IUPAC:] synonym: "4beta-methylzymosterol-4alpha-carboxylate" EXACT [UniProt:] synonym: "4beta-methylzymosterol-4alpha-carboxylate(1-)" RELATED [ChEBI:] synonym: "4alpha-carboxylato-4beta-methyl-zymosterol" RELATED [ChEBI:] synonym: "3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H45O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWAIWDQTCHPTH-LJAIZBFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:50591 [Term] id: CHEBI:64934 name: 3-dehydro-4-carboxyzymosterol(1-) def: "A steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-dehydro-4-carboxylatozymosterol" RELATED [ChEBI:] synonym: "3-oxo-5alpha-cholesta-8,24-diene-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha)-3-oxocholesta-8,24-diene-4-carboxylate" RELATED [IUPAC:] synonym: "(5alpha)-4-carboxycholesta-8,24-dien-3-one" RELATED [SUBMITTER:] synonym: "4-carboxy-5alpha-cholesta-8(9),24-dien-3-one" RELATED [SUBMITTER:] synonym: "C28H41O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,25?,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQQRBBWPSGDGS-UEZNEYGDSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:64966 [Term] id: CHEBI:64967 name: 4-carboxyzymosterol(1-) def: "A steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(3beta,5alpha)-3-hydroxycholesta-8,24-diene-4-carboxylate" RELATED [IUPAC:] synonym: "3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxylatozymosterol" RELATED [ChEBI:] synonym: "4-carboxyzymosterol" RELATED [UniProt:] synonym: "C28H43O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHIWIFRQJXLNEU-XSJUYMIFSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:63844 [Term] id: CHEBI:64998 name: nicotine blue(2-) def: "An organic anion obtained by selective deprotonation of the hydroxy groups at positions 5 and 5' of nicotine blue; major species at pH 7.3." [] synonym: "nicotine blue" RELATED [UniProt:] synonym: "(5E)-6-hydroxy-5-(2-hydroxy-5-oxido-6-oxopyridin-3(6H)-ylidene)-2-oxo-2,5-dihydropyridin-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "nicotine blue" RELATED [SUBMITTER:] synonym: "C10H4N2O6" RELATED FORMULA [ChEBI:] synonym: "OC1=NC(=O)C([O-])=C\\C\\1=C1\\C=C([O-])C(=O)N=C\\1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=JUTQRXXDIORLET-ONEGZZNKSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-14081 "MetaCyc" xref: SUBMITTER:17293530 "PubMed citation" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:65011 [Term] id: CHEBI:36916 name: cation alt_id: CHEBI:23058 alt_id: CHEBI:3473 def: "A monoatomic or polyatomic species having one or more elementary charges of the proton." [] synonym: "Kationen" RELATED [ChEBI:] synonym: "cation" EXACT [ChEBI:] synonym: "cationes" RELATED [ChEBI:] synonym: "Kation" RELATED [ChEBI:] synonym: "cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cations" RELATED [ChEBI:] synonym: "Cation" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01373 "KEGG COMPOUND" is_a: CHEBI:24870 [Term] id: CHEBI:61263 name: butoconazole(1+) def: "The cation resulting from the protonation of the imidazole group of butaconazole." [] synonym: "butoconazole cation" RELATED [ChEBI:] synonym: "C19H18Cl3N2S" RELATED FORMULA [ChEBI:] synonym: "[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:36916 relationship: is_conjugate_acid_of CHEBI:3240 [Term] id: CHEBI:33702 name: polyatomic cation def: "A cation consisting of more than one atom." [] synonym: "polyatomic cations" RELATED [ChEBI:] is_a: CHEBI:36916 is_a: CHEBI:36358 [Term] id: CHEBI:33703 name: amino-acid cation synonym: "amino-acid cation" EXACT [ChEBI:] synonym: "amino acid cation" RELATED [ChEBI:] synonym: "amino-acid cations" RELATED [ChEBI:] is_a: CHEBI:33702 [Term] id: CHEBI:33719 name: alpha-amino-acid cation synonym: "alpha-amino-acid cations" RELATED [ChEBI:] synonym: "alpha-amino-acid cation" EXACT [ChEBI:] synonym: "alpha-amino acid cations" RELATED [ChEBI:] is_a: CHEBI:33703 [Term] id: CHEBI:32440 name: alaninium def: "An alpha-amino-acid cation that has formula C3H8NO2." [] synonym: "alanine cation" RELATED [JCBN:] synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "alaninium" EXACT [JCBN:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:362663 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:16449 [Term] id: CHEBI:32432 name: L-alaninium def: "The L-enantiomer of alaninium." [] synonym: "L-alanine cation" RELATED [JCBN:] synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:362664 "Gmelin Registry Number" is_a: CHEBI:32440 relationship: is_enantiomer_of CHEBI:32436 relationship: is_conjugate_acid_of CHEBI:16977 [Term] id: CHEBI:64718 name: L-alaniniumyl group def: "The organic cationic group formed from L-alaninium; the major structure at pH 7.3 of the L-alanyl group, formed by protonation of the alpha-amino group." [] synonym: "L-alanyl(1+) group" RELATED [ChEBI:] synonym: "(2S)-2-azaniumylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammoniopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanyl group" RELATED [UniProt:] synonym: "L-alanyl(1+)" RELATED [ChEBI:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32432 [Term] id: CHEBI:32436 name: D-alaninium def: "An alaninium that has formula C3H8NO2." [] synonym: "D-alaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32440 relationship: is_enantiomer_of CHEBI:32432 relationship: is_conjugate_acid_of CHEBI:15570 [Term] id: CHEBI:32458 name: cysteinium def: "An alpha-amino-acid cation that has formula C3H8NO2S." [] synonym: "1-carboxy-2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2cys(+)" RELATED [IUPAC:] synonym: "cysteinium" EXACT [JCBN:] synonym: "cysteine cation" RELATED [JCBN:] synonym: "1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:325859 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:35237 [Term] id: CHEBI:32451 name: D-cysteinium def: "A cysteinium that has formula C3H8NO2S." [] synonym: "D-cysteine cation" RELATED [JCBN:] synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363237 "Gmelin Registry Number" is_a: CHEBI:32458 relationship: is_enantiomer_of CHEBI:32445 relationship: is_conjugate_acid_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:35236 [Term] id: CHEBI:32445 name: L-cysteinium def: "A cysteinium that has formula C3H8NO2S." [] synonym: "L-cysteinium(1+)" RELATED [ChEBI:] synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "L-cysteine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:325860 "Gmelin Registry Number" is_a: CHEBI:32458 relationship: is_enantiomer_of CHEBI:32451 relationship: is_conjugate_acid_of CHEBI:17561 relationship: is_conjugate_acid_of CHEBI:35235 [Term] id: CHEBI:32505 name: phenylalaninium def: "An alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group." [] synonym: "phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine cation" RELATED [JCBN:] synonym: "1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:28044 [Term] id: CHEBI:32487 name: L-phenylalaninium def: "An optically active form of phenylalaninium having L-configuration." [] synonym: "L-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "L-phenylalanine cation" RELATED [JCBN:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:21956539 "PubMed citation" is_a: CHEBI:32505 relationship: is_enantiomer_of CHEBI:32495 relationship: is_conjugate_acid_of CHEBI:17295 [Term] id: CHEBI:64737 name: L-phenylalaniniumyl group def: "The organic cationic group formed from L-phenylalaninium; the major structure at pH 7.3 of the L-phenylalanyl group, formed by protonation of the alpha-amino group." [] synonym: "L-phenylalanyl group" RELATED [UniProt:] synonym: "L-phenylalanyl(1+)" RELATED [ChEBI:] synonym: "L-phenylalanyl(1+) group" RELATED [ChEBI:] synonym: "C9H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32487 [Term] id: CHEBI:32495 name: D-phenylalaninium def: "An optically active form of phenylalaninium having D-configuration." [] synonym: "D-phenylalanine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32505 relationship: is_enantiomer_of CHEBI:32487 relationship: is_conjugate_acid_of CHEBI:16998 [Term] id: CHEBI:32507 name: glycinium def: "An alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino." [] synonym: "NH3(+)-CH2-COOH" RELATED [IUPAC:] synonym: "carboxymethanaminium" RELATED [IUPAC:] synonym: "H2gly(+)" RELATED [IUPAC:] synonym: "glycine cation" RELATED [JCBN:] synonym: "glycinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:323509 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15428 [Term] id: CHEBI:64723 name: glyciniumyl group def: "The organic cationic group formed from glycinium; the major structure at pH 7.3 of the glycyl group, formed by protonation of the amino group." [] synonym: "glycyl group" RELATED [UniProt:] synonym: "azaniumylacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glycyl(1+) group" RELATED [ChEBI:] synonym: "ammonioacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32507 [Term] id: CHEBI:32531 name: histidinium(1+) def: "An alpha-amino-acid cation that has formula C6H10N3O2." [] synonym: "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "histidine monocation" RELATED [JCBN:] synonym: "histidinium(1+)" EXACT [JCBN:] synonym: "histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27570 relationship: is_conjugate_base_of CHEBI:32532 [Term] id: CHEBI:32526 name: D-histidinium(1+) def: "A histidinium(1+) that has formula C6H10N3O2." [] synonym: "(2R)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "D-histidine monocation" RELATED [JCBN:] synonym: "D-histidinium(1+)" EXACT [JCBN:] synonym: "D-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:279474 "Gmelin Registry Number" is_a: CHEBI:32531 relationship: is_enantiomer_of CHEBI:32513 relationship: is_conjugate_acid_of CHEBI:27947 relationship: is_conjugate_base_of CHEBI:32527 [Term] id: CHEBI:29981 name: D-histidinium residue synonym: "D-HisH(+)" RELATED [JCBN:] synonym: "-D-HisH(+)-" RELATED [JCBN:] synonym: "D-histidinium residue" EXACT [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32536 relationship: is_enantiomer_of CHEBI:29982 relationship: is_substituent_group_from CHEBI:32526 relationship: is_conjugate_acid_of CHEBI:29980 [Term] id: CHEBI:32513 name: L-histidinium(1+) def: "A histidinium(1+) that has formula C6H10N3O2." [] synonym: "L-histidinium(1+)" EXACT [JCBN:] synonym: "(2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "L-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidine monocation" RELATED [JCBN:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1245285 "Gmelin Registry Number" is_a: CHEBI:32531 relationship: is_enantiomer_of CHEBI:32526 relationship: is_conjugate_base_of CHEBI:32512 relationship: is_conjugate_acid_of CHEBI:15971 [Term] id: CHEBI:29982 name: L-histidinium residue synonym: "L-histidinium residue" EXACT [JCBN:] synonym: "HisH(+)" RELATED [JCBN:] synonym: "-HisH(+)-" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32536 relationship: is_enantiomer_of CHEBI:29981 relationship: is_substituent_group_from CHEBI:32513 relationship: is_conjugate_acid_of CHEBI:29979 [Term] id: CHEBI:32536 name: histidinium residue synonym: "histidinium residue" EXACT [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32531 relationship: is_conjugate_acid_of CHEBI:32535 [Term] id: CHEBI:32532 name: histidinium(2+) def: "An alpha-amino-acid cation that has formula C6H11N3O2." [] synonym: "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "histidine dication" RELATED [JCBN:] synonym: "histidinium(2+)" EXACT [JCBN:] synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] xref: Gmelin:1151904 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32531 [Term] id: CHEBI:32527 name: D-histidinium(2+) def: "A histidinium(2+) that has formula C6H11N3O2." [] synonym: "D-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidinium(2+)" EXACT [JCBN:] synonym: "4-[(2R)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "D-histidine dication" RELATED [ChEBI:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:32532 relationship: is_enantiomer_of CHEBI:32512 relationship: is_conjugate_acid_of CHEBI:32526 [Term] id: CHEBI:32512 name: L-histidinium(2+) def: "A histidinium(2+) that has formula C6H11N3O2." [] synonym: "L-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidine dication" RELATED [JCBN:] synonym: "4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "L-histidinium(2+)" EXACT [JCBN:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-P" RELATED InChIKey [ChEBI:] xref: Gmelin:1151903 "Gmelin Registry Number" is_a: CHEBI:32532 relationship: is_enantiomer_of CHEBI:32527 relationship: is_conjugate_acid_of CHEBI:32513 [Term] id: CHEBI:32613 name: isoleucinium def: "An alpha-amino-acid cation that has formula C6H14NO2." [] synonym: "isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "isoleucine cation" RELATED [JCBN:] synonym: "H2ile(+)" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1651827 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:24898 [Term] id: CHEBI:32605 name: L-isoleucinium def: "An isoleucinium that has formula C6H14NO2." [] synonym: "L-isoleucine cation" RELATED [JCBN:] synonym: "(1S,2S)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "L-isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32613 relationship: is_enantiomer_of CHEBI:32609 relationship: is_conjugate_acid_of CHEBI:17191 [Term] id: CHEBI:64725 name: L-isoleuciniumyl group def: "The organic cationic group formed from L-isoleucinium; the major structure at pH 7.3 of the L-isoleucyl group, formed by protonation of the amino group." [] synonym: "L-isoleucyl group" RELATED [UniProt:] synonym: "(2S,3S)-2-ammonio-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-isoleucyl(1+) group" RELATED [ChEBI:] synonym: "(2S,3S)-2-azaniumyl-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-isoleucyl group (+1)" RELATED [ChEBI:] synonym: "C6H13NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32605 [Term] id: CHEBI:32609 name: D-isoleucinium def: "An isoleucinium that has formula C6H14NO2." [] synonym: "(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "D-isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-isoleucine cation" RELATED [JCBN:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32613 relationship: is_enantiomer_of CHEBI:32605 relationship: is_conjugate_acid_of CHEBI:27730 [Term] id: CHEBI:32564 name: lysinium(1+) def: "An alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group." [] synonym: "lysine monocation" RELATED [JCBN:] synonym: "lysinium(1+)" EXACT [JCBN:] synonym: "2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:25094 relationship: is_conjugate_base_of CHEBI:32565 [Term] id: CHEBI:32557 name: D-lysinium(1+) def: "An optically active form of lysinium having D-configuration." [] synonym: "D-lysinium(1+)" EXACT [JCBN:] synonym: "(2R)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "D-lysine monocation" RELATED [JCBN:] synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32564 relationship: is_enantiomer_of CHEBI:32551 relationship: is_conjugate_acid_of CHEBI:16855 relationship: is_conjugate_base_of CHEBI:32558 [Term] id: CHEBI:29970 name: D-lysinium residue synonym: "D-lysinium residue" EXACT [JCBN:] synonym: "D-LysH(+)" RELATED [ChEBI:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32579 relationship: is_enantiomer_of CHEBI:29969 relationship: is_conjugate_acid_of CHEBI:29968 relationship: is_substituent_group_from CHEBI:32557 [Term] id: CHEBI:32551 name: L-lysinium(1+) def: "An optically active form of lysinium having L-configuration." [] synonym: "(2S)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysinium(1+)" EXACT [JCBN:] synonym: "L-lysine monocation" RELATED [JCBN:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:LYS "MetaCyc" xref: ChEMBL:796478 "ChEMBL COMPOUND" xref: Gmelin:1149956 "Gmelin Registry Number" is_a: CHEBI:32564 relationship: is_enantiomer_of CHEBI:32557 relationship: is_conjugate_acid_of CHEBI:18019 relationship: is_conjugate_base_of CHEBI:32552 is_a: CHEBI:62031 [Term] id: CHEBI:29969 name: L-lysinium residue synonym: "L-lysinium residue" EXACT [JCBN:] synonym: "LysH(+)" RELATED [ChEBI:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32579 relationship: is_enantiomer_of CHEBI:29970 relationship: is_conjugate_acid_of CHEBI:29967 relationship: is_substituent_group_from CHEBI:32551 [Term] id: CHEBI:58867 name: procollagen 5-hydroxy-L-lysinium(1+) def: "Procollagen 5-hydroxy-L-lysine protonated at the 6-amino group." [] synonym: "C7H14N3O3" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:51807 is_a: CHEBI:58942 relationship: has_functional_parent CHEBI:29969 [Term] id: CHEBI:64854 name: N(alpha)-acetyl-L-lysine methyl ester(1+) def: "An organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3." [] synonym: "N-alpha-acetyl-lysine methyl ester" RELATED [MetaCyc:] synonym: "methyl N-acetyl-L-lysinate(1+)" RELATED [ChEBI:] synonym: "methyl N-acetyl-6-ammonio-L-norleucinate" RELATED [IUPAC:] synonym: "methyl N-acetyl-6-azaniumyl-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CCCC[NH3+])NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHOLXTXLQMKUGJ-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1442 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: has_functional_parent CHEBI:32551 relationship: is_conjugate_acid_of CHEBI:64859 [Term] id: CHEBI:32579 name: lysinium residue synonym: "lysinium residue" EXACT [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:32568 is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32564 [Term] id: CHEBI:32565 name: lysinium(2+) def: "An alpha-amino-acid cation obtained by protonation of both amino groups of lysine." [] synonym: "lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "lysine dication" RELATED [JCBN:] synonym: "lysinium(2+)" EXACT [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32564 [Term] id: CHEBI:32558 name: D-lysinium(2+) def: "A lysinium(2+) that has formula C6H16N2O2." [] synonym: "(1R)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "D-lysinium(2+)" EXACT [JCBN:] synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysine dication" RELATED [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:32565 relationship: is_enantiomer_of CHEBI:32552 relationship: is_conjugate_acid_of CHEBI:32557 [Term] id: CHEBI:32552 name: L-lysinium(2+) def: "A lysinium(2+) that has formula C6H16N2O2." [] synonym: "L-lysinium(2+)" EXACT [JCBN:] synonym: "(1S)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysine dication" RELATED [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-P" RELATED InChIKey [ChEBI:] xref: Gmelin:1068715 "Gmelin Registry Number" is_a: CHEBI:32565 relationship: is_enantiomer_of CHEBI:32558 relationship: is_conjugate_acid_of CHEBI:32551 [Term] id: CHEBI:32628 name: leucinium def: "An alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group." [] synonym: "leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "H2leu(+)" RELATED [IUPAC:] synonym: "leucine cation" RELATED [JCBN:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1651836 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:25017 [Term] id: CHEBI:32624 name: D-leucinium def: "A leucinium that has formula C6H14NO2." [] synonym: "D-leucine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "D-leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363610 "Gmelin Registry Number" is_a: CHEBI:32628 relationship: is_conjugate_acid_of CHEBI:28225 relationship: is_enantiomer_of CHEBI:32620 [Term] id: CHEBI:32620 name: L-leucinium def: "A leucinium that has formula C6H14NO2." [] synonym: "(1S)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "L-leucine cation" RELATED [JCBN:] synonym: "L-leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32628 relationship: is_enantiomer_of CHEBI:32624 relationship: is_conjugate_acid_of CHEBI:15603 [Term] id: CHEBI:64728 name: L-leucyl(1+) group def: "The organic cationic group formed from L-leucinium; the major structure at pH 7.3 of the L-leuyl group, formed by protonation of the alpha-amino group." [] synonym: "L-leucyl group" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64775 relationship: is_substituent_group_from CHEBI:32620 [Term] id: CHEBI:32646 name: methioninium def: "A sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group." [] synonym: "H2met(+)" RELATED [IUPAC:] synonym: "methionine cation" RELATED [JCBN:] synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:326567 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:16811 [Term] id: CHEBI:32638 name: D-methioninium def: "A methioninium that has formula C5H12NO2S." [] synonym: "D-methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-methionine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32646 relationship: is_conjugate_acid_of CHEBI:16867 relationship: is_enantiomer_of CHEBI:32632 [Term] id: CHEBI:32632 name: L-methioninium def: "A methioninium that has formula C5H12NO2S." [] synonym: "L-methionine cation" RELATED [JCBN:] synonym: "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "L-methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1568767 "Gmelin Registry Number" is_a: CHEBI:32646 relationship: is_conjugate_acid_of CHEBI:16643 relationship: is_enantiomer_of CHEBI:32638 [Term] id: CHEBI:64731 name: L-methioniniumyl group def: "The organic cationic group formed from L-methioninium; the major structure at pH 7.3 of the L-methionyl group, formed by protonation of the alpha-amino group." [] synonym: "(2S)-2-azaniumyl-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionyl group" RELATED [UniProt:] synonym: "L-methionyl(1+)" RELATED [ChEBI:] synonym: "L-methionyl(1+) group" RELATED [ChEBI:] synonym: "C5H11NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32632 [Term] id: CHEBI:32661 name: asparaginium def: "An alpha-amino-acid cation that has formula C4H9N2O3." [] synonym: "asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2asp(+)" RELATED [IUPAC:] synonym: "3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "asparagine cation" RELATED [JCBN:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:22653 [Term] id: CHEBI:32657 name: D-asparaginium def: "An asparaginium that has formula C4H9N2O3." [] synonym: "D-asparagine cation" RELATED [JCBN:] synonym: "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "D-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32661 relationship: is_conjugate_acid_of CHEBI:28159 relationship: is_enantiomer_of CHEBI:32651 [Term] id: CHEBI:32651 name: L-asparaginium def: "An asparaginium that has formula C4H9N2O3." [] synonym: "L-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparagine cation" RELATED [JCBN:] synonym: "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32661 relationship: is_conjugate_acid_of CHEBI:17196 relationship: is_enantiomer_of CHEBI:32657 [Term] id: CHEBI:64742 name: L-asparaginiumyl group def: "The organic cationic group formed from L-asparaginium; the major structure at pH 7.3 of the L-asparaginyl group, formed by protonation of the alpha-amino group." [] synonym: "L-asparaginyl group" RELATED [UniProt:] synonym: "(2S)-4-amino-2-ammonio-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparaginyl(1+)" RELATED [ChEBI:] synonym: "L-asparaginyl(1+) group" RELATED [ChEBI:] synonym: "(2S)-4-amino-2-azaniumyl-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparaginiumyl" RELATED [ChEBI:] synonym: "C4H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32651 [Term] id: CHEBI:32872 name: prolinium def: "An alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group." [] synonym: "proline cation" RELATED [JCBN:] synonym: "H2pro(+)" RELATED [IUPAC:] synonym: "prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:26271 [Term] id: CHEBI:32868 name: D-prolinium def: "An optically active form of prolinium having D-configuration." [] synonym: "(2R)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "D-proline cation" RELATED [JCBN:] synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363492 "Gmelin Registry Number" is_a: CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:16313 relationship: is_enantiomer_of CHEBI:32864 [Term] id: CHEBI:32864 name: L-prolinium def: "An optically active form of prolinium having L-configuration." [] synonym: "(2S)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-proline cation" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363493 "Gmelin Registry Number" is_a: CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:17203 relationship: is_enantiomer_of CHEBI:32868 [Term] id: CHEBI:44813 name: N,N-dimethyl-L-prolinium alt_id: CHEBI:44810 alt_id: CHEBI:21451 def: "A N-methyl-L-amino acid that has formula C7H14NO2." [] synonym: "1,1-DIMETHYL-PROLINIUM" RELATED [PDBeChem:] synonym: "(2S)-2-carboxy-1,1-dimethylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(C)CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:755303 "ChEMBL COMPOUND" xref: PDBeChem:PBE "PDBeChem" xref: Beilstein:4132815 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:32864 is_a: CHEBI:46701 is_a: CHEBI:21752 relationship: is_conjugate_acid_of CHEBI:35280 [Term] id: CHEBI:35280 name: L-proline betaine alt_id: CHEBI:26748 alt_id: CHEBI:26272 alt_id: CHEBI:9247 def: "An amino-acid betaine that has formula C7H13NO2." [] synonym: "L-proline betaine" EXACT [UniProt:] synonym: "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-carboxylato-1,1-dimethylpyrrolidinium" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-L-proline" RELATED [ChEBI:] synonym: "proline betaine" RELATED [ChEBI:] synonym: "Stachydrine" RELATED [KEGG COMPOUND:] synonym: "C7H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1(C)CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:980776 "ChEMBL COMPOUND" xref: Beilstein:3542403 "Beilstein Registry Number" xref: ChemIDplus:471-87-4 "CAS Registry Number" xref: KEGG COMPOUND:471-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C10172 "KEGG COMPOUND" is_a: CHEBI:21752 relationship: is_conjugate_base_of CHEBI:44813 relationship: has_functional_parent CHEBI:32864 is_a: CHEBI:22860 [Term] id: CHEBI:32679 name: glutaminium def: "An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group." [] synonym: "H2gln(+)" RELATED [IUPAC:] synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamine cation" RELATED [JCBN:] synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:28300 [Term] id: CHEBI:32673 name: D-glutaminium def: "An optically active form of glutaminium having D-configuration." [] synonym: "D-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine cation" RELATED [JCBN:] synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32679 relationship: is_conjugate_acid_of CHEBI:17061 relationship: is_enantiomer_of CHEBI:32666 [Term] id: CHEBI:32666 name: L-glutaminium def: "An optically active form of glutaminium having L-configuration." [] synonym: "L-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamine cation" RELATED [JCBN:] synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32679 relationship: is_conjugate_acid_of CHEBI:18050 relationship: is_enantiomer_of CHEBI:32673 [Term] id: CHEBI:64722 name: L-glutaminiumyl group def: "The organic cationic group formed from L-glutaminium; the major structure at pH 7.3 of the L-glutaminyl group, formed by protonation of the alpha-amino group." [] synonym: "L-glutaminyl(1+) group" RELATED [ChEBI:] synonym: "L-glutaminyl group" RELATED [UniProt:] synonym: "(2S)-5-amino-2-azaniumyl-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-amino-2-ammonio-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutaminyl(1+)" RELATED [ChEBI:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32666 [Term] id: CHEBI:32696 name: argininium(1+) def: "An alpha-amino-acid cation that has formula C6H15N4O2." [] synonym: "argininium(1+)" EXACT [JCBN:] synonym: "arginine" RELATED [UniProt:] synonym: "argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "arginine monocation" RELATED [JCBN:] synonym: "H2arg(+)" RELATED [IUPAC:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1345599 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:29016 [Term] id: CHEBI:32689 name: D-argininium(1+) def: "The D-enantiomer of argininium(1+)." [] synonym: "D-arginine monocation" RELATED [JCBN:] synonym: "D-argininium(1+)" EXACT [JCBN:] synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1345600 "Gmelin Registry Number" xref: MetaCyc:CPD-220 "MetaCyc" is_a: CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:15816 relationship: is_enantiomer_of CHEBI:32682 relationship: is_conjugate_base_of CHEBI:32690 [Term] id: CHEBI:29966 name: D-argininium residue synonym: "D-ArgH(+)" RELATED [ChEBI:] synonym: "D-argininium residue" EXACT [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32699 relationship: is_enantiomer_of CHEBI:29965 relationship: is_substituent_group_from CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:29953 [Term] id: CHEBI:32682 name: L-argininium(1+) def: "The L-enantiomer of argininium(1+)." [] synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "L-argininium(1+)" EXACT [JCBN:] synonym: "L-arginine monocation" RELATED [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1345601 "Gmelin Registry Number" is_a: CHEBI:32696 relationship: is_enantiomer_of CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:16467 relationship: is_conjugate_base_of CHEBI:32683 is_a: CHEBI:62031 [Term] id: CHEBI:29965 name: L-argininium residue synonym: "L-argininium residue" EXACT [JCBN:] synonym: "ArgH(+)" RELATED [ChEBI:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32699 relationship: is_enantiomer_of CHEBI:29966 relationship: is_substituent_group_from CHEBI:32682 relationship: is_conjugate_acid_of CHEBI:29952 [Term] id: CHEBI:40785 name: (4R)-4-hydroxy-L-argininium residue synonym: "C-GAMMA-HYDROXY ARGININE" RELATED [PDBeChem:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:ARO "PDBeChem" relationship: has_functional_parent CHEBI:29965 is_a: CHEBI:35415 [Term] id: CHEBI:32699 name: argininium residue synonym: "argininium residue" EXACT [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:32700 [Term] id: CHEBI:32697 name: argininium(2+) def: "An alpha-amino-acid cation that has formula C6H16N4O2." [] synonym: "arginine dication" RELATED [JCBN:] synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" RELATED [ChEBI:] synonym: "argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3arg(2+)" RELATED [IUPAC:] synonym: "argininium(2+)" EXACT [JCBN:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32696 [Term] id: CHEBI:32690 name: D-argininium(2+) def: "An argininium(2+) that has formula C6H16N4O2." [] synonym: "D-argininium(2+)" EXACT [JCBN:] synonym: "D-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arginine dication" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:32689 relationship: is_enantiomer_of CHEBI:32683 [Term] id: CHEBI:32683 name: L-argininium(2+) def: "An argininium(2+) that has formula C6H16N4O2." [] synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "L-arginine dication" RELATED [JCBN:] synonym: "L-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-argininium(2+)" EXACT [JCBN:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-P" RELATED InChIKey [ChEBI:] xref: Beilstein:4745613 "Beilstein Registry Number" is_a: CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:32682 relationship: is_enantiomer_of CHEBI:32690 [Term] id: CHEBI:64719 name: L-argininiumyl(2+) group def: "The organic cationic group formed from L-argininium(2+); the major structure at pH 7.3 of the L-arginyl group, formed by protonation of both the guanidino and alpha-amino groups." [] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-azaniumylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arginyl group (+2)" RELATED [ChEBI:] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-ammoniopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arginyl group" RELATED [UniProt:] synonym: "C6H15N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32683 [Term] id: CHEBI:32846 name: serinium def: "An alpha-amino-acid cation that has formula C3H8NO3." [] synonym: "serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "serine cation" RELATED [JCBN:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1925675 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:17822 [Term] id: CHEBI:32841 name: D-serinium def: "A serinium that has formula C3H8NO3." [] synonym: "(1R)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "D-serine cation" RELATED [JCBN:] synonym: "D-serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32846 relationship: is_conjugate_acid_of CHEBI:16523 relationship: is_enantiomer_of CHEBI:32837 [Term] id: CHEBI:32837 name: L-serinium def: "A serinium that has formula C3H8NO3." [] synonym: "(1S)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "L-serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine cation" RELATED [JCBN:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32846 relationship: is_enantiomer_of CHEBI:32841 relationship: is_conjugate_acid_of CHEBI:17115 [Term] id: CHEBI:64738 name: L-seriniumyl group def: "The organic cationic group formed from L-serinium; the major structure at pH 7.3 of the L-seryl group, formed by protonation of the alpha-amino group." [] synonym: "(2S)-2-azaniumyl-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-seryl(1+) group" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-seryl group" RELATED [UniProt:] synonym: "L-seryl(1+)" RELATED [ChEBI:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32837 [Term] id: CHEBI:32833 name: threoninium synonym: "threonine cation" RELATED [JCBN:] synonym: "threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:26986 [Term] id: CHEBI:32828 name: D-threoninium def: "A threoninium that has formula C4H10NO3." [] synonym: "(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "D-threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonine cation" RELATED [JCBN:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32833 relationship: is_enantiomer_of CHEBI:32822 relationship: is_conjugate_acid_of CHEBI:16398 [Term] id: CHEBI:32822 name: L-threoninium def: "A threoninium that has formula C4H10NO3." [] synonym: "L-threonine cation" RELATED [JCBN:] synonym: "(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "L-threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32833 relationship: is_enantiomer_of CHEBI:32828 relationship: is_conjugate_acid_of CHEBI:16857 [Term] id: CHEBI:64739 name: L-threoniniumyl group def: "The organic cationic group formed from L-threoninium; the major structure at pH 7.3 of the L-threonyl group, formed by protonation of the alpha-amino group." [] synonym: "(2S,3R)-2-ammonio-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl(1+)" RELATED [ChEBI:] synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl(1+) group" RELATED [ChEBI:] synonym: "L-threonyl group" RELATED [UniProt:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32822 [Term] id: CHEBI:32754 name: selenocysteinium def: "An alpha-amino-acid cation that has formula C3H8NO2Se." [] synonym: "1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine cation" RELATED [JCBN:] synonym: "selenocysteinium" EXACT [JCBN:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:9093 [Term] id: CHEBI:32751 name: D-selenocysteinium def: "A selenocysteinium that has formula C3H8NO2Se." [] synonym: "D-selenocysteinium" EXACT [JCBN:] synonym: "D-selenocysteine cation" RELATED [JCBN:] synonym: "(1S)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32754 relationship: is_conjugate_acid_of CHEBI:30001 relationship: is_enantiomer_of CHEBI:32744 [Term] id: CHEBI:32744 name: L-selenocysteinium def: "A selenocysteinium that has formula C3H8NO2Se." [] synonym: "L-selenocysteine cation" RELATED [JCBN:] synonym: "L-selenocysteinium" EXACT [JCBN:] synonym: "(1R)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32754 relationship: is_enantiomer_of CHEBI:32751 relationship: is_conjugate_acid_of CHEBI:16633 [Term] id: CHEBI:32860 name: valinium def: "An alpha-amino-acid cation that has formula C5H12NO2." [] synonym: "valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "valine cation" RELATED [JCBN:] synonym: "H2val(+)" RELATED [IUPAC:] synonym: "1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1651060 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27266 [Term] id: CHEBI:32856 name: D-valinium def: "A valinium that has formula C5H12NO2." [] synonym: "D-valine cation" RELATED [JCBN:] synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32860 relationship: is_enantiomer_of CHEBI:32852 relationship: is_conjugate_acid_of CHEBI:27477 [Term] id: CHEBI:32852 name: L-valinium def: "A valinium that has formula C5H12NO2." [] synonym: "L-valine cation" RELATED [JCBN:] synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32860 relationship: is_enantiomer_of CHEBI:32856 relationship: is_conjugate_acid_of CHEBI:16414 [Term] id: CHEBI:64741 name: L-valiniumyl group def: "The organic cationic group formed from L-valinium; the major structure at pH 7.3 of the L-valyl group, formed by protonation of the alpha-amino group." [] synonym: "L-valyl(1+) group" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valyl(1+)" RELATED [ChEBI:] synonym: "L-valyl group" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32852 [Term] id: CHEBI:32728 name: tryptophanium def: "An alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group." [] synonym: "1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophan cation" RELATED [JCBN:] synonym: "Htrp(+)" RELATED [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27897 [Term] id: CHEBI:32717 name: D-tryptophanium def: "A tryptophanium that has formula C11H13N2O2." [] synonym: "(1R)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "D-tryptophan cation" RELATED [JCBN:] synonym: "D-tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32728 relationship: is_enantiomer_of CHEBI:32704 relationship: is_conjugate_acid_of CHEBI:16296 [Term] id: CHEBI:32704 name: L-tryptophanium def: "A tryptophanium that has formula C11H13N2O2." [] synonym: "(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "L-tryptophan cation" RELATED [JCBN:] synonym: "L-tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:32728 relationship: is_enantiomer_of CHEBI:32717 relationship: is_conjugate_acid_of CHEBI:16828 [Term] id: CHEBI:64740 name: L-tryptophaniumyl group def: "The organic cationic group formed from L-trytophanium; the major structure at pH 7.3 of the L-tryptophyl group, formed by protonation of the alpha-amino group." [] synonym: "L-tryptophyl group" RELATED [UniProt:] synonym: "L-tryptophyl(1+) group" RELATED [ChEBI:] synonym: "L-tryptophyl(1+)" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 relationship: is_substituent_group_from CHEBI:32704 [Term] id: CHEBI:32786 name: tyrosinium def: "An alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group." [] synonym: "tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "tyrosine cation" RELATED [JCBN:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:18186 [Term] id: CHEBI:32775 name: D-tyrosinium def: "An optically active form of tyrosinium having D-configuration." [] synonym: "D-tyrosine cation" RELATED [JCBN:] synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:364976 "Gmelin Registry Number" is_a: CHEBI:32786 relationship: is_enantiomer_of CHEBI:32762 relationship: is_conjugate_acid_of CHEBI:28479 [Term] id: CHEBI:32762 name: L-tyrosinium def: "An optically active form of tyrosinium having L-configuration." [] synonym: "L-tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "L-tyrosine cation" RELATED [JCBN:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1150138 "Gmelin Registry Number" is_a: CHEBI:32786 relationship: is_enantiomer_of CHEBI:32775 relationship: is_conjugate_acid_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:58315 [Term] id: CHEBI:36901 name: alpha-amino-acid radical cation synonym: "alpha-amino-acid cation radical" RELATED [ChEBI:] synonym: "alpha-amino-acid radical cation" EXACT [ChEBI:] synonym: "alpha-amino-acid radical cations" RELATED [ChEBI:] is_a: CHEBI:33719 is_a: CHEBI:36881 is_a: CHEBI:33544 [Term] id: CHEBI:32729 name: tryptophanyl radical cation def: "An alpha-amino-acid radical cation that has formula C11H12N2O2." [] synonym: "tryptophan cation radical" RELATED [ChEBI:] synonym: "tryptophanyl cation radical" RELATED [ChEBI:] synonym: "Htrp(.+)" RELATED [IUPAC:] synonym: "tryptophan(.1+)" RELATED [ChEBI:] synonym: "tryptophan radical cation" RELATED [ChEBI:] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36901 relationship: has_functional_parent CHEBI:27897 relationship: is_conjugate_acid_of CHEBI:32730 [Term] id: CHEBI:32724 name: D-tryptophanyl radical cation def: "A tryptophanyl radical cation that has formula C11H12N2O2." [] synonym: "D-tryptophan cation radical" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan(.1+)" RELATED [ChEBI:] synonym: "D-tryptophan radical cation" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-SECBINFHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32729 relationship: is_enantiomer_of CHEBI:32713 relationship: has_functional_parent CHEBI:16296 relationship: is_conjugate_acid_of CHEBI:32723 [Term] id: CHEBI:32726 name: D-tryptophanyl radical cation residue synonym: "D-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "D-Trp radical cation" RELATED [ChEBI:] synonym: "D-TrpH(.+)" RELATED [ChEBI:] synonym: "D-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "-D-TrpH(.+)-" RELATED [ChEBI:] synonym: "D-Trp cation radical" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32734 relationship: is_enantiomer_of CHEBI:32715 relationship: is_substituent_group_from CHEBI:32724 relationship: is_conjugate_acid_of CHEBI:32725 [Term] id: CHEBI:32713 name: L-tryptophanyl radical cation def: "A tryptophanyl radical cation that has formula C11H12N2O2." [] synonym: "L-tryptophan cation radical" RELATED [ChEBI:] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan radical cation" RELATED [ChEBI:] synonym: "L-tryptophan(.1+)" RELATED [ChEBI:] synonym: "L-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6338890 "Beilstein Registry Number" xref: Beilstein:6420752 "Beilstein Registry Number" is_a: CHEBI:32729 relationship: is_enantiomer_of CHEBI:32724 relationship: has_functional_parent CHEBI:16828 relationship: is_conjugate_acid_of CHEBI:32712 [Term] id: CHEBI:32715 name: L-tryptophanyl radical cation residue synonym: "L-tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "Trp radical cation" RELATED [ChEBI:] synonym: "L-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "Trp cation radical" RELATED [ChEBI:] synonym: "TrpH(.+)" RELATED [ChEBI:] synonym: "L-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "-TrpH(.+)-" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:33727 is_a: CHEBI:32734 relationship: is_enantiomer_of CHEBI:32726 relationship: is_substituent_group_from CHEBI:32713 relationship: is_conjugate_acid_of CHEBI:32714 [Term] id: CHEBI:32734 name: tryptophanyl radical cation residue synonym: "tryptophan cation radical residue" RELATED [ChEBI:] synonym: "tryptophan radical cation residue" RELATED [ChEBI:] synonym: "tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32729 relationship: is_conjugate_acid_of CHEBI:32733 [Term] id: CHEBI:32787 name: tyrosinyl radical cation def: "An alpha-amino-acid radical cation that has formula C9H11NO3." [] synonym: "tyrosine cation radical" RELATED [ChEBI:] synonym: "tyrosine(.1+)" RELATED [ChEBI:] synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine radical cation" RELATED [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8630624 "Beilstein Registry Number" is_a: CHEBI:36901 relationship: has_functional_parent CHEBI:18186 relationship: is_conjugate_acid_of CHEBI:32783 [Term] id: CHEBI:32776 name: D-tyrosinyl radical cation def: "A tyrosinyl radical cation that has formula C9H11NO3." [] synonym: "D-tyrosine cation radical" RELATED [ChEBI:] synonym: "D-tyrosine(.1+)" RELATED [ChEBI:] synonym: "D-tyrosine radical cation" RELATED [ChEBI:] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32787 relationship: is_enantiomer_of CHEBI:32763 relationship: is_conjugate_acid_of CHEBI:32777 relationship: has_functional_parent CHEBI:28479 [Term] id: CHEBI:32782 name: D-tyrosinyl radical cation residue synonym: "D-Tyr radical cation" RELATED [ChEBI:] synonym: "D-tyrosine radical cation residue" RELATED [ChEBI:] synonym: "D-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "-D-TyrH(.+)-" RELATED [ChEBI:] synonym: "D-TyrH(.+)" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32792 relationship: is_enantiomer_of CHEBI:32767 relationship: is_substituent_group_from CHEBI:32776 relationship: is_conjugate_acid_of CHEBI:32781 [Term] id: CHEBI:32763 name: L-tyrosinyl radical cation def: "A tyrosinyl radical cation that has formula C9H11NO3." [] synonym: "L-tyrosine(.1+)" RELATED [ChEBI:] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosine radical cation" RELATED [ChEBI:] synonym: "L-tyrosine cation radical" RELATED [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8993814 "Beilstein Registry Number" is_a: CHEBI:32787 relationship: is_enantiomer_of CHEBI:32776 relationship: is_conjugate_acid_of CHEBI:32759 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:32767 name: L-tyrosinyl radical cation residue synonym: "-TyrH(.+)-" RELATED [ChEBI:] synonym: "TyrH(.+)" RELATED [ChEBI:] synonym: "L-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "Tyr radical cation" RELATED [ChEBI:] synonym: "L-tyrosine radical cation residue" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:33727 is_a: CHEBI:32792 relationship: is_enantiomer_of CHEBI:32782 relationship: is_substituent_group_from CHEBI:32763 relationship: is_conjugate_acid_of CHEBI:32766 [Term] id: CHEBI:32792 name: tyrosinyl radical cation residue synonym: "tyrosine cation radical residue" RELATED [ChEBI:] synonym: "tyrosine radical cation residue" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32787 relationship: is_conjugate_acid_of CHEBI:32791 [Term] id: CHEBI:46912 name: ornithinium(1+) def: "An alpha-amino-acid cation that has formula C5H13N2O2." [] synonym: "ornithine monocation" RELATED [JCBN:] synonym: "2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium(1+)" EXACT [JCBN:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:46913 relationship: is_conjugate_acid_of CHEBI:18257 [Term] id: CHEBI:46911 name: L-ornithinium(1+) def: "An ornithinium(1+) that has formula C5H13N2O2." [] synonym: "L-ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(1+)" EXACT [JCBN:] synonym: "(2S)-2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine monocation" RELATED [JCBN:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:46912 relationship: is_conjugate_base_of CHEBI:44667 relationship: is_conjugate_acid_of CHEBI:15729 is_a: CHEBI:62031 [Term] id: CHEBI:46913 name: ornithinium(2+) def: "An alpha-amino-acid cation that has formula C5H14N2O2." [] synonym: "ornithine dication" RELATED [JCBN:] synonym: "ornithinium(2+)" EXACT [JCBN:] synonym: "1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:46912 [Term] id: CHEBI:44667 name: L-ornithinium(2+) def: "An ornithinium(2+) that has formula C5H14N2O2." [] synonym: "ORNITHINE" RELATED [PDBeChem:] synonym: "(1S)-1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(2+)" EXACT [JCBN:] synonym: "L-ornithine dication" RELATED [JCBN:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-P" RELATED InChIKey [ChEBI:] xref: PDBeChem:ORN_LFOH "PDBeChem" xref: Gmelin:1068689 "Gmelin Registry Number" is_a: CHEBI:46913 relationship: is_conjugate_acid_of CHEBI:46911 [Term] id: CHEBI:46842 name: sarcosinium def: "An alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group." [] synonym: "carboxy-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:323778 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15611 [Term] id: CHEBI:53132 name: Se-methylselenocysteinium def: "An alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:9068 [Term] id: CHEBI:53131 name: Se-methyl-D-selenocysteinium def: "A D-alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "(1S)-1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:53132 relationship: is_conjugate_acid_of CHEBI:53125 relationship: is_enantiomer_of CHEBI:53130 [Term] id: CHEBI:53130 name: Se-methyl-L-selenocysteinium def: "An L-alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:53132 relationship: is_conjugate_acid_of CHEBI:27812 relationship: is_enantiomer_of CHEBI:53131 [Term] id: CHEBI:58761 name: L-2,4-diazaniumylbutyrate def: "Conjugate acid of L-2,4-diaminobutyric acid." [] synonym: "(2S)-2,4-diazaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-470 "MetaCyc" relationship: is_conjugate_acid_of CHEBI:48950 is_a: CHEBI:33719 [Term] id: CHEBI:58697 name: (2R,4S)-2,4-diazaniumylpentanoate def: "Conjugate acid of (2R,4S)-2,4-diaminopentanoic acid." [] synonym: "(2R,4S)-2,4-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:4280 is_a: CHEBI:33719 [Term] id: CHEBI:57515 name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion def: "A proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-3-hydroxy-6-(trimethylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H21N2O3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_tautomer_of CHEBI:15786 [Term] id: CHEBI:60107 name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+) def: "Conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3." [] synonym: "(2S)-2-ammonio-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate" RELATED [ChEBI:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium cation" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-hydroxyarginine" RELATED [UniProt:] synonym: "L-hydroxyarginine" RELATED [MetaCyc:] synonym: "C6H15N4O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13518 "MetaCyc" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:43088 [Term] id: CHEBI:58100 name: N(6),N(6),N(6)-trimethyl-L-lysine zwitterion def: "A zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" [] synonym: "N(6),N(6),N(6)-trimethyl-L-lysine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_tautomer_of CHEBI:17311 [Term] id: CHEBI:17311 name: N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:12672 alt_id: CHEBI:21853 alt_id: CHEBI:7402 alt_id: CHEBI:43974 def: "An alpha-amino-acid cation that has formula C9H21N2O2." [] synonym: "(S)-2-amino-6-(trimethylammonio)hexanoic acid" RELATED [ChEBI:] synonym: "trimethyllysine" RELATED [ChemIDplus:] synonym: "N(epsilon)-trimethyllysine" RELATED [ChemIDplus:] synonym: "N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-N-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyllysine" RELATED [ChemIDplus:] synonym: "(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "N6,N6,N6-Trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N-TRIMETHYLLYSINE" RELATED [PDBeChem:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4133409 "Beilstein Registry Number" xref: ChemIDplus:19253-88-4 "CAS Registry Number" xref: ChEMBL:796518 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03793 "KEGG COMPOUND" xref: PDBeChem:M3L "PDBeChem" is_a: CHEBI:33719 relationship: is_tautomer_of CHEBI:58100 [Term] id: CHEBI:61961 name: N(6),N(6),N(6)-trimethyl-L-lysine residue def: "An alpha-amino-acid residue cation derived from N(6),N(6),N(6)-trimethyl-L-lysine." [] synonym: "epsilon-trimethyllysine residue" RELATED [ChEBI:] synonym: "epsilon-N-trimethyl-L-lysine residue" RELATED [ChEBI:] synonym: "epsilon-trimethyl-L-lysine residue" RELATED [ChEBI:] synonym: "C9H19N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17311 is_a: CHEBI:35415 [Term] id: CHEBI:15786 name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:1532 alt_id: CHEBI:11820 alt_id: CHEBI:20057 def: "The 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine" [] synonym: "3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C9H21N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01259 "KEGG COMPOUND" is_a: CHEBI:35267 relationship: is_tautomer_of CHEBI:57515 is_a: CHEBI:17311 [Term] id: CHEBI:58202 name: N(6)-methyl-L-lysinium(1+) def: "An alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-6-(methylammonio)hexanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-6-(methylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-methyl-L-lysinium cation" RELATED [ChEBI:] synonym: "N(6)-methyl-L-lysinium" RELATED [ChEBI:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNASZJZHFPQLE-LURJTMIESA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17604 is_a: CHEBI:33719 [Term] id: CHEBI:58326 name: N(omega),N(omega)-dimethyl-L-argininium(1+) def: "An alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-{[(dimethylamino)(iminio)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega),N(omega)-dimethyl-L-arginine" RELATED [UniProt:] synonym: "N(omega),N(omega)-dimethyl-L-argininium cation" RELATED [ChEBI:] synonym: "N(omega),N(omega)-dimethyl-L-argininium" RELATED [ChEBI:] synonym: "C8H19N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:17929 [Term] id: CHEBI:58344 name: 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) def: "An alpha-amino-acid cation arising from deprotonation of the carboxy and hydroxy groups and protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major species at pH 7.3." [] synonym: "3-(3,4-dioxidopyridinium-1-yl)-L-alanine anion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(3,4-dioxidopyridinium-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:17993 [Term] id: CHEBI:58357 name: erythro-5-hydroxy-L-lysinium(1+) def: "An alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3." [] synonym: "(2S,5R)-2,6-diazaniumyl-5-hydroxyhexanoate" RELATED [ChEBI:] synonym: "erythro-5-hydroxy-L-lysinium" RELATED [ChEBI:] synonym: "2,6-diazaniumyl-2,3,4,6-tetradeoxy-L-erythro-hexonate" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-5-hydroxy-L-lysinium cation" RELATED [ChEBI:] synonym: "C6H15N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-UHNVWZDZSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:18040 [Term] id: CHEBI:63968 name: N(6)-acetimidoyl-L-lysinium(2+) def: "An alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine" [] synonym: "(1-{[(5S)-5-ammonio-5-carboxypentyl]amino}ethylidene)ammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-ethanimidoyl-L-lysinium(2+)" RELATED [ChEBI:] synonym: "C8H19N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/p+2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONYFNWIHJBLQKE-ZETCQYMHSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:63971 [Term] id: CHEBI:57434 name: (3S)-3,6-diammoniohexanoate def: "Conjugate acid of (3S)-3,6-diaminohexanoic acid." [] synonym: "(3S)-3,6-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15613 is_a: CHEBI:33703 [Term] id: CHEBI:57436 name: (3S,5S)-3,5-diammoniohexanoate def: "Conjugate acid of (3S,5S)-3,5-diaminohexanoic acid." [] synonym: "(3S,5S)-3,5-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15616 is_a: CHEBI:33703 [Term] id: CHEBI:58935 name: 2,4-diazaniumylpentanoate def: "Conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group." [] synonym: "2,4-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diammoniopentanoate" RELATED [ChEBI:] synonym: "2,4-diazaniumylpentanoate cation" RELATED [ChEBI:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])CC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:904 is_a: CHEBI:33703 [Term] id: CHEBI:57668 name: D-ornithinium(1+) def: "The conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3." [] synonym: "(2R)-2,5-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ornithinium cation" RELATED [ChEBI:] synonym: "(2R)-2,5-diammoniopentanoate" RELATED [ChEBI:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16176 is_a: CHEBI:35274 is_a: CHEBI:33703 [Term] id: CHEBI:57950 name: 2,5-diammoniohexanoate def: "The conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "2,5-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])CCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVCRLBFUJAKOG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16926 is_a: CHEBI:35274 is_a: CHEBI:33703 [Term] id: CHEBI:61403 name: psicosyllysine(1+) def: "An amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3." [] synonym: "psicosyllysine cation" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "psicoselysine" RELATED [UniProt:] synonym: "(2S)-2-ammonio-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]ammonio}hexanoate" RELATED [IUPAC:] synonym: "C12H25N2O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-CDEVMZEPSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:PSICOSELYSINE "MetaCyc" is_a: CHEBI:33703 relationship: is_conjugate_acid_of CHEBI:61425 [Term] id: CHEBI:61393 name: fructosyllysine(1+) def: "An amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3." [] synonym: "1-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}-1-deoxy-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "fructose lysine(1+)" RELATED [SUBMITTER:] synonym: "D-fructosyl-L-lysine(1+)" RELATED [ChEBI:] synonym: "fructoselysine(1+)" RELATED [SUBMITTER:] synonym: "fructosyllysine cation" RELATED [ChEBI:] synonym: "fructoselysine" RELATED [UniProt:] synonym: "C12H25N2O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-AYHFEMFVSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:FRUCTOSELYSINE "MetaCyc" relationship: is_conjugate_acid_of CHEBI:24109 is_a: CHEBI:33703 [Term] id: CHEBI:64642 name: (3R)-3-methyl-D-ornithine(1+) def: "An amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3." [] synonym: "(3R)-3-methyl-D-ornithine" RELATED [UniProt:] synonym: "(2R,3R)-2,5-diazaniumyl-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,5-diammonio-3-methylpentanoate" RELATED [IUPAC:] synonym: "(2R,3R)-3-methylornithine" RELATED [SUBMITTER:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYUPFEBCCJWDJX-RFZPGFLSSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21455182 "PubMed citation" xref: SUBMITTER:22095926 "PubMed citation" is_a: CHEBI:33703 relationship: is_conjugate_acid_of CHEBI:64693 [Term] id: CHEBI:35274 name: ammonium ion def: "Ammonium, NH4(+), and derivatives formed by substitution by univalent groups." [] synonym: "azanium ions" RELATED [ChEBI:] synonym: "ammonium ions" RELATED [ChEBI:] is_a: CHEBI:51143 is_a: CHEBI:33702 [Term] id: CHEBI:35276 name: ammonium compound def: "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups." [] synonym: "ammonium compounds" RELATED [ChEBI:] synonym: "ammonium compounds" RELATED [IUPAC:] synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 relationship: has_part CHEBI:35274 [Term] id: CHEBI:46850 name: organoammonium salt synonym: "organoammonium salts" RELATED [ChEBI:] is_a: CHEBI:35276 [Term] id: CHEBI:37509 name: organoammonium phosphate synonym: "organoammonium phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37853 is_a: CHEBI:46850 [Term] id: CHEBI:4658 name: disopyramide phosphate relationship: has_functional_parent CHEBI:4657 is_a: CHEBI:37509 [Term] id: CHEBI:31496 name: dimemorfan phosphate is_a: CHEBI:37506 is_a: CHEBI:24921 is_a: CHEBI:37509 [Term] id: CHEBI:31489 name: dihydrocodeine phosphate relationship: has_functional_parent CHEBI:16714 is_a: CHEBI:37506 is_a: CHEBI:37509 [Term] id: CHEBI:32006 name: piperazine phosphate is_a: CHEBI:37509 is_a: CHEBI:46849 [Term] id: CHEBI:31261 name: benproperine trihydrogen phosphate is_a: CHEBI:37509 relationship: has_functional_parent CHEBI:37560 [Term] id: CHEBI:32268 name: trolnitrate phosphate is_a: CHEBI:37509 [Term] id: CHEBI:35273 name: quaternary ammonium salt alt_id: CHEBI:35268 alt_id: CHEBI:26468 def: "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "quaternary ammonium salts" RELATED [ChEBI:] synonym: "quaternary ammonium compound" RELATED [ChEBI:] synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "quaternary ammonium salt" EXACT [ChEBI:] relationship: has_part CHEBI:35267 is_a: CHEBI:46850 is_a: CHEBI:26469 [Term] id: CHEBI:2417 name: acetylcholine chloride def: "The chloride salt of acetylcholine, and a parasympatomimetic drug." [] synonym: "Chloroacetylcholine" RELATED [ChemIDplus:] synonym: "2-Acetoxyethyltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Acetylcholine chloride" EXACT [KEGG COMPOUND:] synonym: "2-acetyloxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Miochol" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethylammonium chloride acetate" RELATED [ChemIDplus:] synonym: "C7H16NO2.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUGOREOARAHOCO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:60-31-1 "CAS Registry Number" xref: Beilstein:3571875 "Beilstein Registry Number" xref: ChemIDplus:60-31-1 "CAS Registry Number" xref: ChEMBL:295974 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08201 "KEGG COMPOUND" is_a: CHEBI:35273 relationship: has_part CHEBI:15355 [Term] id: CHEBI:50142 name: methacholine chloride def: "A quaternary ammonium salt that has formula C8H18NO2.Cl." [] synonym: "Provocholine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "methacholine chloride" RELATED INN [KEGG DRUG:] synonym: "C8H18NO2.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C8H18ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPHVAVFUYTVCL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04970 "KEGG DRUG" xref: ChEMBL:774715 "ChEMBL COMPOUND" is_a: CHEBI:35273 relationship: has_part CHEBI:6804 [Term] id: CHEBI:52270 name: sodium green def: "A quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid." [] synonym: "tetrakis(N,N,N-trimethylmethanaminium) 5-({[4-(13-{4-[({3-carboxylato-4-[(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H100Cl4N8O19" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSOMPVKQDGLTOT-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:35273 relationship: has_role CHEBI:51217 [Term] id: CHEBI:53209 name: tetrapropylammonium perruthenate def: "A quaternary ammonium salt having tetrapropylammonium as the cation and perruthenate as the anion." [] synonym: "Tetrapropylammonium perruthenate" EXACT [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium oxido(trioxo)ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "TPAP" RELATED [SUBMITTER:] synonym: "TPAPR" RELATED [SUBMITTER:] synonym: "C12H28NO4Ru" RELATED FORMULA [ChEBI:] synonym: "[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=NQSIKKSFBQCBSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:213564 "Gmelin Registry Number" xref: ChemIDplus:114615-82-6 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:35733 [Term] id: CHEBI:53416 name: poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecule def: "An acrylic macromolecule, composed of repeating trimethyl[2-(isobutanoyloxy)ethyl]azanium chloride units." [] synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" RELATED [ChemIDplus:] synonym: "poly(2-methacrylolyloxyethyltrimethylammonium chloride)" RELATED [ChEBI:] synonym: "poly[2-(methacryloyloxy)-N,N,N-trimethylethanaminium chloride]" EXACT IUPAC_NAME [IUPAC:] synonym: "PMETAC" RELATED [SUBMITTER:] synonym: "Polyquaternium 37" RELATED [ChemIDplus:] synonym: "(C9H18ClNO2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:26161-33-1 "CAS Registry Number" is_a: CHEBI:51134 is_a: CHEBI:35273 is_a: CHEBI:37997 [Term] id: CHEBI:60764 name: poly(2-methacrylolyloxyethyltrimethylammonium chloride) polymer def: "An acrylic polymer, composed of poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecules." [] synonym: "poly(2-methacrylolyloxyethyltrimethylammonium chloride)" RELATED [ChEBI:] synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" RELATED [ChEBI:] synonym: "PMETAC" RELATED [ChEBI:] synonym: "Polyquaternium 37" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53416 [Term] id: CHEBI:53446 name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] macromolecule def: "A macromolecule composed of repeating triethyl({3-[(4-methylthiophen-3-yl)oxy]propyl})azanium chloride units." [] synonym: "PMNT" RELATED [SUBMITTER:] synonym: "poly{3-methyl-4-[3-(triethylammonio)propoxy]thiene-2,5-diyl chloride}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]" RELATED [ChEBI:] synonym: "(C14H24ClNOS)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53222 is_a: CHEBI:35273 [Term] id: CHEBI:60617 name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] polymer def: "A polythiophene polymer, composed of poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] macromolecules." [] synonym: "PMNT" RELATED [ChEBI:] synonym: "poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53446 [Term] id: CHEBI:53587 name: quaternium-52 def: "A phosphate salt that has formula C30H66NO10P." [] synonym: "alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "stearyl-tris(polyethoxy)ammonium phosphate" RELATED [ChEBI:] synonym: "dehyquart SP" RELATED [ChEBI:] synonym: "C30H66NO10P" RELATED FORMULA [ChEBI:] synonym: "C24H52O3N(C2H4O)n.H2O3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUIWIPNQQLZJIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7526642 "PubMed citation" xref: ChemIDplus:58069-11-7 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:37853 [Term] id: CHEBI:41378 name: dodecyltrimethylammonium ion def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." [] synonym: "Dodecyltrimethylammonium" RELATED [ChemIDplus:] synonym: "Dotac compound" RELATED [ChemIDplus:] synonym: "dodecyl-trimethyl-azanium" RELATED [PDB:] synonym: "N,N,N-trimethyldodecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecyltrimethylammonium ion" EXACT [ChEBI:] synonym: "n-Dodecyltrimethylammonium" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-dodecanaminium" RELATED [ChemIDplus:] synonym: "C15H34N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VICYBMUVWHJEFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:753954 "ChEMBL COMPOUND" xref: ChemIDplus:10182-91-9 "CAS Registry Number" xref: Beilstein:1758517 "Beilstein Registry Number" is_a: CHEBI:35273 [Term] id: CHEBI:59067 name: penotonium bromide def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." [] synonym: "Penotonium-Br" RELATED [ChEBI:] synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H32BrNO2" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32NO2.BrH/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,22H,4-6,17-19H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNTWLNZQXOKPR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:35273 is_a: CHEBI:33308 relationship: has_part CHEBI:59068 [Term] id: CHEBI:59594 name: colesevelam def: "A polyallylamine cross-linked with epichlorohydrin and alkylated with 1-bromodecane and 6-bromohexyltrimethylammonium bromide. It is used as its hydrochloride as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." [] synonym: "colesevelam" RELATED INN [ChemIDplus:] xref: Patent:US5693675 "Patent" xref: DrugBank:DB00930 "DrugBank" xref: Patent:WO9534585 "Patent" xref: ChemIDplus:182815-43-6 "CAS Registry Number" xref: KEGG DRUG:D07743 "KEGG DRUG" is_a: CHEBI:53242 is_a: CHEBI:35273 relationship: has_role CHEBI:35821 [Term] id: CHEBI:59607 name: quaternium-15 def: "A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent." [] synonym: "N-(3-Chloroallyl)hexaminium chloride" RELATED [ChemIDplus:] synonym: "quaternium 15" RELATED [ChEBI:] synonym: "Methenamine 3-chloroallylochloride" RELATED [ChemIDplus:] synonym: "1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride" RELATED [ChemIDplus:] synonym: "Hexamethylenetetramine chloroallyl chloride" RELATED [ChemIDplus:] synonym: "1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride" RELATED [ChemIDplus:] synonym: "1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16Cl2N4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKHVLWKBNNSRRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4080-31-3 "CAS Registry Number" xref: CiteXplore:15462465 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: Beilstein:9300843 "Beilstein Registry Number" is_a: CHEBI:35273 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:6824 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:59174 relationship: has_role CHEBI:50904 [Term] id: CHEBI:59782 name: diphemanil methylsulfate def: "The alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating)." [] synonym: "metilsulfate de diphemanil" RELATED INN [ChemIDplus:] synonym: "metilsulfato de difemanilo" RELATED INN [ChemIDplus:] synonym: "diphemanil methylsulfate" RELATED INN [ChemIDplus:] synonym: "diphemanil metilsulfate" RELATED [ChEBI:] synonym: "4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "diphemanili metilsulfas" RELATED INN [ChemIDplus:] synonym: "4-(diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate" RELATED [ChemIDplus:] synonym: "diphemanil methosulfate" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate" RELATED [ChEBI:] synonym: "p-(alpha-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate" RELATED [ChemIDplus:] synonym: "C21H27NO4S" RELATED FORMULA [ChEBI:] synonym: "COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Wikipedia:Diphemanil "Wikipedia" xref: Beilstein:3842254 "Beilstein Registry Number" xref: Patent:US2739968 "Patent" xref: KEGG DRUG:62-97-5 "CAS Registry Number" xref: DrugBank:DB00729 "DrugBank" xref: ChemIDplus:62-97-5 "CAS Registry Number" xref: KEGG DRUG:D06878 "KEGG DRUG" xref: ChEMBL:774831 "ChEMBL COMPOUND" is_a: CHEBI:35273 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50370 is_a: CHEBI:26151 [Term] id: CHEBI:46849 name: piperazinium salt synonym: "piperazinium salts" RELATED [ChEBI:] is_a: CHEBI:26144 is_a: CHEBI:46850 [Term] id: CHEBI:4873 name: estropipate relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 is_a: CHEBI:46849 [Term] id: CHEBI:44600 name: 4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium is_a: CHEBI:46849 is_a: CHEBI:35359 [Term] id: CHEBI:51639 name: 5-carboxy-X-rhodamine triethylammonium salt def: "An X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position." [] synonym: "5-ROX" RELATED [ChEBI:] synonym: "N,N-diethylethanaminium 4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)isophthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H45N3O5" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJRUSRXHJKUQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:51638 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 relationship: has_parent_hydride CHEBI:52655 relationship: has_part CHEBI:45791 is_a: CHEBI:46850 [Term] id: CHEBI:59008 name: piroctone olamine def: "The ethanolamine salt of piroctone." [] synonym: "Piroctone ethanolamine salt" RELATED [ChemIDplus:] synonym: "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt" RELATED [ChemIDplus:] synonym: "2-hydroxyethanaminium 4-methyl-2-oxo-6-(2,4,4-trimethylpentyl)pyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30N2O3" RELATED FORMULA [ChEBI:] synonym: "C14H23NO2.C2H7NO" RELATED FORMULA [KEGG DRUG:] synonym: "[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHPFVSRTGHIHCD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:7503297 "Beilstein Registry Number" xref: KEGG DRUG:D05505 "KEGG DRUG" xref: ChemIDplus:68890-66-4 "CAS Registry Number" xref: KEGG DRUG:68890-66-4 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: Wikipedia:Piroctone_olamine "Wikipedia" is_a: CHEBI:46850 relationship: has_part CHEBI:57603 relationship: has_part CHEBI:59009 relationship: has_role CHEBI:59010 [Term] id: CHEBI:59223 name: ceruletide diethylamine def: "The diethylamine salt of ceruletide." [] synonym: "caerulein diethylamine" RELATED [ChEBI:] synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide--N-ethylethanamine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H84N14O21S2" RELATED FORMULA [ChEBI:] synonym: "CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHDKSYKZXIFRKJ-CBCFNHQSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774706 "ChEMBL COMPOUND" xref: ChemIDplus:71247-25-1 "CAS Registry Number" xref: KEGG DRUG:D03443 "KEGG DRUG" is_a: CHEBI:46850 relationship: has_part CHEBI:59219 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:33295 [Term] id: CHEBI:31398 name: ciclopirox olamine alt_id: CHEBI:566263 alt_id: CHEBI:489955 def: "The ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." [] synonym: "2-hydroxyethanaminium 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "ciclopirox ethanolamine salt" RELATED [ChemIDplus:] synonym: "C14H24N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10H,2-6H2,1H3;4H,1-3H2/q-1;/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKUKJIQHPXYJTP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41621-49-2 "CAS Registry Number" xref: Beilstein:6494273 "Beilstein Registry Number" xref: DrugBank:DB01188 "DrugBank" xref: KEGG DRUG:D01364 "KEGG DRUG" xref: KEGG DRUG:41621-49-2 "CAS Registry Number" xref: ChEMBL:17540482 "PubMed citation" xref: ChEMBL:17346860 "PubMed citation" is_a: CHEBI:38183 relationship: has_part CHEBI:453011 is_a: CHEBI:46850 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:33282 relationship: has_part CHEBI:57603 relationship: has_role CHEBI:59010 [Term] id: CHEBI:61113 name: alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt def: "An organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion." [] synonym: "dicyclohexylammonium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate" RELATED [ChEBI:] synonym: "DNP-DNP" RELATED [ChEBI:] synonym: "N-cyclohexylcyclohexanaminium (2S)-6-[(2,4-dinitrophenyl)amino]-2-({6-[(2,4-dinitrophenyl)amino]hexanoyl}amino)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-cyclohexylcyclohexanaminium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52N8O11" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N7O11.C12H23N/c32-23(7-2-1-4-12-25-18-10-8-16(28(35)36)14-21(18)30(39)40)27-20(24(33)34)6-3-5-13-26-19-11-9-17(29(37)38)15-22(19)31(41)42;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-11,14-15,20,25-26H,1-7,12-13H2,(H,27,32)(H,33,34);11-13H,1-10H2/t20-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTICXMJDWITBEH-BDQAORGHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4139229 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:46850 [Term] id: CHEBI:59044 name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride def: "The organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride." [] synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Butaz-NH3(+)Cl(-)" RELATED [ChEBI:] synonym: "C23H29ClN4O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JAVYOBVULWDEPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:38312 is_a: CHEBI:46850 [Term] id: CHEBI:47704 name: ammonium salt synonym: "ammonium salt" EXACT [ChEBI:] synonym: "Ammoniumsalze" RELATED [ChEBI:] synonym: "ammonium salts" RELATED [ChEBI:] synonym: "Ammoniumsalz" RELATED [ChEBI:] is_a: CHEBI:35276 relationship: has_part CHEBI:28938 [Term] id: CHEBI:30068 name: ammonium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6H12FeN9." [] synonym: "ammonium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium ferricyanide" RELATED [ChemIDplus:] synonym: "triammonium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "(NH4)3[Fe(CN)6]" RELATED [IUPAC:] synonym: "triammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "ammonium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12FeN9" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGQHPKUDOFZPE-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14221-48-8 "CAS Registry Number" is_a: CHEBI:36296 is_a: CHEBI:47704 [Term] id: CHEBI:30067 name: ammonium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6H16FeN10." [] synonym: "ammonium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NH4)4[Fe(CN)6]" RELATED [IUPAC:] synonym: "tetraammonium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "ammonium ferrocyanide" RELATED [ChemIDplus:] synonym: "ammonium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "tetraammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16FeN10" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4" RELATED InChI [ChEBI:] synonym: "InChIKey=MCPSSNGNEXEJSZ-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:] xref: Gmelin:46775 "Gmelin Registry Number" xref: ChemIDplus:14481-29-9 "CAS Registry Number" is_a: CHEBI:36294 is_a: CHEBI:47704 [Term] id: CHEBI:3385 name: carbachol alt_id: CHEBI:41364 def: "An ammonium salt that has formula C6H15N2O2.Cl." [] synonym: "carbacol" RELATED INN [WHO MedNet:] synonym: "(2-Hydroxyethyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "carbacholum" RELATED INN [WHO MedNet:] synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethyl ammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "Choline carbamate chloride" RELATED [ChemIDplus:] synonym: "carbachol" RELATED INN [WHO MedNet:] synonym: "Karbamoylcholin chlorid" RELATED [ChemIDplus:] synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride" RELATED [ChemIDplus:] synonym: "Carbachol chloride" RELATED [ChemIDplus:] synonym: "Karbachol" RELATED [ChemIDplus:] synonym: "(2-Carbamoyloxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "carbachol" EXACT [ChemIDplus:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Choline chloride, carbamate" RELATED [ChemIDplus:] synonym: "Choline chlorine carbamate" RELATED [ChemIDplus:] synonym: "C6H15N2O2.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CCOC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE539329 "Patent" xref: Patent:US1894162 "Patent" xref: Wikipedia:Carbachol "Wikipedia" xref: KEGG DRUG:D00524 "KEGG DRUG" xref: ChemIDplus:51-83-2 "CAS Registry Number" xref: Beilstein:3917459 "Beilstein Registry Number" xref: ChEMBL:100892 "ChEMBL COMPOUND" xref: DrugBank:DB00411 "DrugBank" is_a: CHEBI:47704 is_a: CHEBI:23003 relationship: has_role CHEBI:47958 relationship: has_role CHEBI:38325 [Term] id: CHEBI:62946 name: ammonium sulfate def: "An inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils." [] synonym: "diammonium sulfate" RELATED [IUPAC:] synonym: "diazanium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid ammonium salt (1:2)" RELATED [ChemIDplus:] synonym: "(NH4)2SO4" RELATED [ChEBI:] synonym: "ammonium sulphate" RELATED [SUBMITTER:] synonym: "ammonium sulfate (2:1)" RELATED [ChemIDplus:] synonym: "mascagnite" RELATED [ChemIDplus:] synonym: "sulfuric acid, diammonium salt" RELATED [ChemIDplus:] synonym: "H8N2O4S" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=BFNBIHQBYMNNAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-20-2 "CAS Registry Number" xref: KEGG DRUG:D08853 "KEGG DRUG" xref: KEGG DRUG:7783-20-2 "CAS Registry Number" xref: Wikipedia:Ammonium_sulfate "Wikipedia" xref: Reaxys:11343144 "Reaxys Registry Number" xref: CiteXplore:20556652 "PubMed citation" xref: MetaCyc:NH42SO4 "MetaCyc" is_a: CHEBI:47704 is_a: CHEBI:24840 relationship: has_role CHEBI:33287 [Term] id: CHEBI:63050 name: ammonium formate def: "The ammonium salt of formic acid." [] synonym: "azanium formate" EXACT IUPAC_NAME [IUPAC:] synonym: "Formic acid, ammonium salt" RELATED [ChemIDplus:] synonym: "Formic acid, ammonium salt (1:1)" RELATED [ChemIDplus:] synonym: "ammonium formate" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium formiate" RELATED [ChEBI:] synonym: "formic acid ammonium salt" RELATED [SUBMITTER:] synonym: "CH5NO2" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2.H3N/c2-1-3;/h1H,(H,2,3);1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTDIZULWFCMLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:540-69-2 "CAS Registry Number" xref: Reaxys:3625095 "Reaxys Registry Number" xref: Wikipedia:Ammonium_formate "Wikipedia" xref: CiteXplore:21384825 "PubMed citation" xref: CiteXplore:21793592 "PubMed citation" is_a: CHEBI:47704 relationship: has_functional_parent CHEBI:30751 relationship: has_role CHEBI:35225 [Term] id: CHEBI:63051 name: diammonium hydrogen phosphate def: "An inorganic phosphate, being the diammonium salt of phosphoric acid." [] synonym: "Hydrogen diammonium phosphate" RELATED [ChemIDplus:] synonym: "Ammonium monohydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "diammonium phosphate" RELATED [SUBMITTER:] synonym: "Ammonium phosphate" RELATED [ChemIDplus:] synonym: "Ammonium orthophosphate dibasic" RELATED [ChemIDplus:] synonym: "ammonium monohydrogen phosphate" RELATED [SUBMITTER:] synonym: "Ammonium phosphate, dibasic" RELATED [ChemIDplus:] synonym: "Diammonium monohydrogen phosphate" RELATED [ChemIDplus:] synonym: "Diammonium orthophosphate" RELATED [ChemIDplus:] synonym: "ammonium phosphate dibasic" RELATED [SUBMITTER:] synonym: "diazanium hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Secondary ammonium phosphate" RELATED [ChemIDplus:] synonym: "Diammonium hydrogen phosphate" EXACT [ChemIDplus:] synonym: "Diammonium hydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "Dibasic ammonium phosphate" RELATED [ChemIDplus:] synonym: "diammonium hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid, diammonium salt" RELATED [ChemIDplus:] synonym: "Diammonium acid phosphate" RELATED [ChemIDplus:] synonym: "H9N2O4P" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=MNNHAPBLZZVQHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-28-0 "CAS Registry Number" is_a: CHEBI:24838 is_a: CHEBI:47704 [Term] id: CHEBI:28938 name: ammonium alt_id: CHEBI:49783 alt_id: CHEBI:7435 alt_id: CHEBI:22534 def: "An onium cation that has formula H4N." [] synonym: "[NH4](+)" RELATED [MolBase:] synonym: "Ammonium(1+)" RELATED [ChemIDplus:] synonym: "NH4(+)" RELATED [IUPAC:] synonym: "azanium" EXACT IUPAC_NAME [IUPAC:] synonym: "NH4(+)" RELATED [UniProt:] synonym: "ammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "AMMONIUM ION" RELATED [PDBeChem:] synonym: "NH4+" RELATED [KEGG COMPOUND:] synonym: "ammonium" EXACT [ChEBI:] synonym: "H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N/h1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14798-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:14798-03-9 "CAS Registry Number" xref: Gmelin:84 "Gmelin Registry Number" xref: MolBase:929 "MolBase" xref: PDBeChem:NH4 "PDBeChem" xref: KEGG COMPOUND:C01342 "KEGG COMPOUND" is_a: CHEBI:35106 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16134 is_a: CHEBI:50313 [Term] id: CHEBI:35267 name: quaternary ammonium ion alt_id: CHEBI:8693 alt_id: CHEBI:26470 def: "A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "quaternary ammonium ion" EXACT IUPAC_NAME [IUPAC:] synonym: "quaternary ammonium ions" RELATED [ChEBI:] synonym: "Quaternary amine" RELATED [KEGG COMPOUND:] synonym: "NR4" RELATED FORMULA [ChEBI:] synonym: "[*][N+]([*])([*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06703 "KEGG COMPOUND" is_a: CHEBI:35274 is_a: CHEBI:26469 relationship: has_parent_hydride CHEBI:28938 [Term] id: CHEBI:30233 name: tetrafluoroammonium def: "A quaternary ammonium ion that has formula F4N." [] synonym: "[NF4](+)" RELATED [ChEBI:] synonym: "tetrafluoridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "NF4(+)" RELATED [IUPAC:] synonym: "tetrafluoroammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroazanium" EXACT IUPAC_NAME [IUPAC:] synonym: "F4N" RELATED FORMULA [ChEBI:] synonym: "F[N+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4N/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDOAUKNENSIPAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2028 "Gmelin Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:46020 name: tetramethylammonium alt_id: CHEBI:35264 alt_id: CHEBI:46018 def: "The simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups." [] synonym: "[NMe4](+)" RELATED [ChEBI:] synonym: "N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)4N(+)" RELATED [IUPAC:] synonym: "tetramethylammonium" EXACT [IUPAC:] synonym: "tetramethylazanium" RELATED [IUPAC:] synonym: "trimethylaminomethane" RELATED [ChemIDplus:] synonym: "TETRAMETHYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "C4H12N" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEMXHQIAXOOASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:165961 "ChEMBL COMPOUND" xref: Beilstein:1733140 "Beilstein Registry Number" xref: Gmelin:1858 "Gmelin Registry Number" xref: ChemIDplus:51-92-3 "CAS Registry Number" xref: PDBeChem:TMA "PDBeChem" is_a: CHEBI:35267 [Term] id: CHEBI:44296 name: tetraethylammonium alt_id: CHEBI:44295 alt_id: CHEBI:9478 def: "A quaternary ammonium ion that has formula C8H20N." [] synonym: "TETRAETHYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "[NEt4](+)" RELATED [ChEBI:] synonym: "tetraethylammonium" EXACT [IUPAC:] synonym: "tetraethylazanium" RELATED [IUPAC:] synonym: "NEt4(+)" RELATED [IUPAC:] synonym: "Tetraethylammonium" EXACT [KEGG COMPOUND:] synonym: "N,N,N-triethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBXCPBUEXACCNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105467 "ChEMBL COMPOUND" xref: PDBeChem:NET "PDBeChem" xref: ChemIDplus:1738225 "Beilstein Registry Number" xref: KEGG COMPOUND:C07512 "KEGG COMPOUND" xref: KEGG COMPOUND:66-40-0 "CAS Registry Number" xref: ChemIDplus:66-40-0 "CAS Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:35009 name: tetrapentylammonium def: "A quaternary ammonium ion that has formula C20H44N." [] synonym: "tetrapentylammonium ion" RELATED [ChemIDplus:] synonym: "N,N,N-tripentylpentanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapentylazanium" RELATED [IUPAC:] synonym: "N,N,N-tripentyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "tetrapentylammonium" EXACT [IUPAC:] synonym: "Tetrapentylammonium" EXACT [KEGG COMPOUND:] synonym: "C20H44N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[N+](CCCCC)(CCCCC)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSGYPDDPQRWPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1777164 "Beilstein Registry Number" xref: Gmelin:335132 "Gmelin Registry Number" xref: KEGG COMPOUND:15959-61-2 "CAS Registry Number" xref: KEGG COMPOUND:C13815 "KEGG COMPOUND" xref: ChemIDplus:15959-61-2 "CAS Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:23217 name: cholines is_a: CHEBI:35267 is_a: CHEBI:23981 [Term] id: CHEBI:17059 name: 2-methylcholine alt_id: CHEBI:11617 alt_id: CHEBI:1202 alt_id: CHEBI:19694 def: "A choline that has formula C6H16NO." [] synonym: "2-hydroxy-N,N,N-trimethylpropanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Methylcholine" RELATED [ChemIDplus:] synonym: "beta-methylcholine" RELATED [ChEBI:] synonym: "2-Methylcholine" EXACT [KEGG COMPOUND:] synonym: "C6H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPKKMFOXWKNEEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7562-87-0 "CAS Registry Number" xref: Gmelin:362803 "Gmelin Registry Number" xref: Beilstein:1738004 "Beilstein Registry Number" xref: ChEMBL:271469 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02224 "KEGG COMPOUND" is_a: CHEBI:23217 [Term] id: CHEBI:15354 name: choline alt_id: CHEBI:13985 alt_id: CHEBI:41524 alt_id: CHEBI:23212 alt_id: CHEBI:3665 def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." [] synonym: "trimethylethanolamine" RELATED [ChEBI:] synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-trimethylethanolamine" RELATED [ChEBI:] synonym: "CHOLINE ION" RELATED [PDBeChem:] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI:] synonym: "Choline" EXACT [KEGG COMPOUND:] synonym: "Bilineurine" RELATED [KEGG COMPOUND:] synonym: "C5H14NO" RELATED FORMULA [ChEBI:] synonym: "C5H14NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20446114 "PubMed citation" xref: ChEMBL:183143 "ChEMBL COMPOUND" xref: CiteXplore:17344490 "PubMed citation" xref: CiteXplore:20038853 "PubMed citation" xref: CiteXplore:14972364 "PubMed citation" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:6420466 "PubMed citation" xref: ChemIDplus:62-49-7 "CAS Registry Number" xref: Gmelin:324597 "Gmelin Registry Number" xref: Beilstein:1736748 "Beilstein Registry Number" xref: PDBeChem:CHT "PDBeChem" xref: KEGG COMPOUND:C00114 "KEGG COMPOUND" xref: KEGG COMPOUND:62-49-7 "CAS Registry Number" relationship: has_role CHEBI:25212 relationship: has_role CHEBI:25512 is_a: CHEBI:23217 [Term] id: CHEBI:23213 name: choline ester synonym: "choline esters" RELATED [ChEBI:] is_a: CHEBI:35701 relationship: has_functional_parent CHEBI:15354 [Term] id: CHEBI:35287 name: acylcholine alt_id: CHEBI:2463 alt_id: CHEBI:22227 alt_id: CHEBI:13245 def: "A choline ester formed from choline and a carboxylic acid." [] synonym: "acylcholines" RELATED [ChEBI:] synonym: "acylcholine" EXACT [UniProt:] synonym: "C6H13NO2R" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01777 "KEGG COMPOUND" is_a: CHEBI:35267 is_a: CHEBI:23213 [Term] id: CHEBI:45652 name: succinylcholine alt_id: CHEBI:133060 alt_id: CHEBI:9311 alt_id: CHEBI:45650 def: "The bis-choline ester of succinic acid." [] synonym: "Succinyldicholine" RELATED [ChEBI:] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "Succinoylcholine" RELATED [ChemIDplus:] synonym: "Succinylbischoline" RELATED [ChEBI:] synonym: "Dicholine succinate" RELATED [ChemIDplus:] synonym: "suxamethonium" RELATED [ChemIDplus:] synonym: "Succinocholine" RELATED [ChemIDplus:] synonym: "Succinylcholine" EXACT [KEGG COMPOUND:] synonym: "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" RELATED [PDBeChem:] synonym: "C14H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17667569 "PubMed citation" xref: ChemIDplus:306-40-1 "CAS Registry Number" xref: CiteXplore:7526642 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:1805311 "Beilstein Registry Number" xref: DrugBank:DB00202 "DrugBank" xref: ChEMBL:9435889 "PubMed citation" xref: ChEMBL:11123992 "PubMed citation" xref: ChEMBL:4032432 "PubMed citation" xref: KEGG COMPOUND:C07546 "KEGG COMPOUND" xref: KEGG COMPOUND:306-40-1 "CAS Registry Number" xref: NIST Chemistry WebBook:306-40-1 "CAS Registry Number" xref: PDBeChem:SCK "PDBeChem" is_a: CHEBI:35267 relationship: has_role CHEBI:51372 is_a: CHEBI:35287 is_a: CHEBI:36181 [Term] id: CHEBI:15355 name: acetylcholine alt_id: CHEBI:22197 alt_id: CHEBI:12686 alt_id: CHEBI:40559 alt_id: CHEBI:13715 alt_id: CHEBI:2416 def: "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter." [] synonym: "ACh" RELATED [ChemIDplus:] synonym: "choline acetate" RELATED [ChemIDplus:] synonym: "Azetylcholin" RELATED [ChEBI:] synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETYLCHOLINE" EXACT [PDBeChem:] synonym: "Acetylcholine" EXACT [KEGG COMPOUND:] synonym: "O-Acetylcholine" RELATED [KEGG COMPOUND:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18407448 "PubMed citation" xref: CiteXplore:15231705 "PubMed citation" xref: Gmelin:326108 "Gmelin Registry Number" xref: CiteXplore:15361288 "PubMed citation" xref: CiteXplore:18050502 "PubMed citation" xref: CiteXplore:19255787 "PubMed citation" xref: ChemIDplus:1764436 "Beilstein Registry Number" xref: CiteXplore:21545631 "PubMed citation" xref: CiteXplore:21246223 "PubMed citation" xref: ChEMBL:127812 "ChEMBL COMPOUND" xref: Wikipedia:Acetylcholine "Wikipedia" xref: CiteXplore:15014918 "PubMed citation" xref: CiteXplore:14764638 "PubMed citation" xref: CiteXplore:21130809 "PubMed citation" xref: CiteXplore:20963497 "PubMed citation" xref: CiteXplore:21601579 "PubMed citation" xref: ChemIDplus:51-84-3 "CAS Registry Number" xref: PDBeChem:ACH "PDBeChem" xref: KEGG COMPOUND:C01996 "KEGG COMPOUND" xref: KEGG COMPOUND:51-84-3 "CAS Registry Number" is_a: CHEBI:47622 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38325 relationship: has_role CHEBI:24621 is_a: CHEBI:35287 relationship: has_role CHEBI:25512 [Term] id: CHEBI:16353 name: sinapine alt_id: CHEBI:26682 alt_id: CHEBI:9156 alt_id: CHEBI:26687 alt_id: CHEBI:15088 def: "An acylcholine that has formula C16H24NO5." [] synonym: "2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium" RELATED [ChEBI:] synonym: "Sinapine" EXACT [KEGG COMPOUND:] synonym: "Sinapoylcholine" RELATED [KEGG COMPOUND:] synonym: "O-sinapoylcholine" RELATED [ChEBI:] synonym: "C16H24NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4933491 "Beilstein Registry Number" xref: ChemIDplus:18696-26-9 "CAS Registry Number" xref: KEGG COMPOUND:18696-26-9 "CAS Registry Number" xref: KEGG COMPOUND:C00933 "KEGG COMPOUND" is_a: CHEBI:35287 relationship: has_role CHEBI:26087 [Term] id: CHEBI:23216 name: choline sulfates is_a: CHEBI:25704 is_a: CHEBI:23213 is_a: CHEBI:26819 [Term] id: CHEBI:16822 name: choline sulfate alt_id: CHEBI:13987 alt_id: CHEBI:23215 alt_id: CHEBI:3669 def: "An ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group." [] synonym: "2-(trimethylammonio)ethyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "choline sulfate betaine" RELATED [ChEBI:] synonym: "Choline sulfate" EXACT [KEGG COMPOUND:] synonym: "C5H13NO4S" RELATED FORMULA [ChEBI:] synonym: "C5H13NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3905491 "Beilstein Registry Number" xref: CiteXplore:17779079 "PubMed citation" xref: CiteXplore:13584416 "PubMed citation" xref: CiteXplore:7397169 "PubMed citation" xref: CiteXplore:13718099 "PubMed citation" xref: CiteXplore:16655967 "PubMed citation" xref: CiteXplore:871964 "PubMed citation" xref: Reaxys:3905491 "Reaxys Registry Number" xref: KEGG COMPOUND:4858-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C00919 "KEGG COMPOUND" is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:52859 is_a: CHEBI:23216 [Term] id: CHEBI:52859 name: choline hydrogen sulfate def: "A choline sulfate that has formula C5H14NO4S." [] synonym: "N,N,N-trimethyl-2-(sulfooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "choline sulfate" RELATED [ChEBI:] synonym: "C5H14NO4S" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16655-25-7 "CAS Registry Number" xref: Beilstein:4133268 "Beilstein Registry Number" is_a: CHEBI:35267 relationship: is_conjugate_acid_of CHEBI:16822 is_a: CHEBI:23216 [Term] id: CHEBI:36700 name: phosphocholines def: "Any compound having phosphocholine as part of its structure." [] synonym: "phosphorylcholines" RELATED [ChEBI:] synonym: "choline phosphates" RELATED [ChEBI:] synonym: "O-phosphocholines" RELATED [ChEBI:] is_a: CHEBI:23217 is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:23213 [Term] id: CHEBI:16870 name: sn-glycero-3-phosphocholine alt_id: CHEBI:10646 alt_id: CHEBI:26697 alt_id: CHEBI:12847 alt_id: CHEBI:14343 alt_id: CHEBI:12841 def: "A sn-glycerol 3-phosphate that has formula C8H21NO6P." [] synonym: "L-alpha-Glycerophosphocholine" RELATED [ChemIDplus:] synonym: "2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Choline alfoscerate" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:] synonym: "Glycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "sn-glycero-3-phosphocholine" EXACT [ChEBI:] synonym: "C8H21NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00670 "KEGG COMPOUND" is_a: CHEBI:26706 is_a: CHEBI:36700 [Term] id: CHEBI:36313 name: glycerophosphocholine alt_id: CHEBI:35763 alt_id: CHEBI:26698 def: "The glycerol phosphate ester of a phosphocholine. A nutrient with many different roles in human health." [] synonym: "glycerophosphocholines" RELATED [ChEBI:] xref: CiteXplore:8467564 "PubMed citation" is_a: CHEBI:36700 is_a: CHEBI:37739 [Term] id: CHEBI:17832 name: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine alt_id: CHEBI:11207 alt_id: CHEBI:563 alt_id: CHEBI:11184 alt_id: CHEBI:58288 alt_id: CHEBI:11235 alt_id: CHEBI:61584 alt_id: CHEBI:19002 def: "An sn-glycero-3-phosphocholine substituted at the 1-oxygen by an alk-1-enyl group." [] synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-O-Alk-1-enyl-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-(1-alkenyl)-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C10H21NO6PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04517 "KEGG COMPOUND" xref: SUBMITTER:CPD-563 "MetaCyc" is_a: CHEBI:36313 [Term] id: CHEBI:36702 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine alt_id: CHEBI:19436 alt_id: CHEBI:11498 alt_id: CHEBI:19008 def: "A glycerophosphocholine that consists of L-alpha-glycerophosphocholine having unspecified 1-O-alkyl and 2-O-acyl substituents." [] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Organyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Radyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C9H19NO7PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05212 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58666 is_a: CHEBI:36313 [Term] id: CHEBI:34112 name: \{1-hexadecyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline is_a: CHEBI:36702 [Term] id: CHEBI:28894 name: 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:19011 alt_id: CHEBI:600 def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl component is specifed as arachidonoyl." [] synonym: "1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C28H50NO7PR" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO[*])COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05208 "KEGG COMPOUND" is_a: CHEBI:36702 [Term] id: CHEBI:55430 name: 1-O-hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine def: "A 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine where the alkyl group is specified as hexadecyl." [] synonym: "(7R,13Z,16Z,19Z,22Z)-7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22-tetraen-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H83NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUUSFCFZBREELS-WWBBCYQPSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86288-11-1 "CAS Registry Number" xref: Beilstein:7242477 "Beilstein Registry Number" is_a: CHEBI:28894 [Term] id: CHEBI:36707 name: 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine alt_id: CHEBI:19004 alt_id: CHEBI:11496 alt_id: CHEBI:11238 alt_id: CHEBI:595 alt_id: CHEBI:19434 def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl group is specified as acetyl; a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis." [] synonym: "platelet-activating factor" RELATED [ChEBI:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C10H22NO7PR" RELATED FORMULA [ChEBI:] synonym: "COC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7639802 "PubMed citation" xref: KEGG COMPOUND:C04598 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:63915 is_a: CHEBI:36702 [Term] id: CHEBI:52450 name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine alt_id: CHEBI:26164 alt_id: CHEBI:52390 def: "PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis" [] synonym: "platelet activating factor" RELATED [ChEBI:] synonym: "PAF" RELATED [SUBMITTER:] synonym: "Blood platelet-activating factor" RELATED [ChemIDplus:] synonym: "acetyl-glyceryl-ether-phosphorylcholine" RELATED [SUBMITTER:] synonym: "AGEPC" RELATED [SUBMITTER:] synonym: "1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "C18-Paf" RELATED [ChemIDplus:] synonym: "PAF-acether" RELATED [SUBMITTER:] synonym: "1-O-Octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "Blood platelet activating factor-aether" RELATED [ChemIDplus:] synonym: "1-O-Octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "1-O-Octadecyl-platelet-activating factor" RELATED [ChemIDplus:] synonym: "C28H59NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCIEWBDUAPBJF-MUUNZHRXSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:5364572 "Beilstein Registry Number" xref: ChemIDplus:74389-69-8 "CAS Registry Number" xref: DrugBank:DB02261 "DrugBank" is_a: CHEBI:36707 relationship: has_role CHEBI:50248 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50141 [Term] id: CHEBI:36701 name: 1-thio-sn-glycero-3-phosphocholine is_a: CHEBI:36313 [Term] id: CHEBI:28781 name: 1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:19045 alt_id: CHEBI:628 def: "A 1-thio-sn-glycero-3-phosphocholine compound having 1-S-hexadecyl- and 2-O-hexadecylphosphono substituents." [] synonym: "(7S)-7-[(hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminium 4,9-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C40H86NO7P2S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCQVOLQSLKQHW-FAIXQHPJSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04862 "KEGG COMPOUND" is_a: CHEBI:36701 [Term] id: CHEBI:27712 name: 2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:629 alt_id: CHEBI:19046 is_a: CHEBI:36701 [Term] id: CHEBI:49183 name: phosphatidylcholine alt_id: CHEBI:36705 alt_id: CHEBI:14802 def: "A glycerophosphocholine compound having O-acyl substituents at both the 1- and 2-positions of the glycerol." [] synonym: "phosphatidylcholines" RELATED [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "Phospholutein" RELATED [ChemIDplus:] synonym: "Lecithol" RELATED [ChemIDplus:] synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:] synonym: "3-sn-Phosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" xref: CiteXplore:14761824 "PubMed citation" xref: CiteXplore:19843309 "PubMed citation" xref: KEGG COMPOUND:C00157 "KEGG COMPOUND" xref: ChemIDplus:8002-43-5 "CAS Registry Number" xref: CiteXplore:11306571 "PubMed citation" xref: CiteXplore:16882035 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:64482 is_a: CHEBI:36313 [Term] id: CHEBI:60428 name: dioleoyl phosphatidylcholine def: "A phosphatidylcholine in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "1,2-Dioleoyllecithin" RELATED [LIPID MAPS:] synonym: "1,2-Oleoylphosphatidylcholine" RELATED [ChemIDplus:] synonym: "(18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dioleoyl glycerophosphocholine" RELATED [ChemIDplus:] synonym: "1,2-Docpc" RELATED [ChemIDplus:] synonym: "1,2-Dioleoylglycerol-3-phosphorylcholine" RELATED [LIPID MAPS:] synonym: "Dielaidinoyl lecithin" RELATED [ChemIDplus:] synonym: "Dielaidoylphosphatidylcholine" RELATED [ChemIDplus:] synonym: "1,2-Dioleoylglycerophosphocholine" RELATED [ChemIDplus:] synonym: "PC(18:1(9Z)/18:1(9Z))[U]" RELATED [LIPID MAPS:] synonym: "1,2-Dioleoylglyceryl-3-phosphorylcholine" RELATED [LIPID MAPS:] synonym: "Dioleoyl lecithin" RELATED [ChemIDplus:] synonym: "C44H85NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-" RELATED InChI [ChEBI:] synonym: "InChIKey=SNKAWJBJQDLSFF-YEUCEMRASA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4116728 "Beilstein Registry Number" xref: ChemIDplus:10015-85-7 "CAS Registry Number" xref: LIPID MAPS:LMGP01010892 "LIPID MAPS instance" xref: CiteXplore:1602135 "PubMed citation" is_a: CHEBI:49183 [Term] id: CHEBI:241349 name: dimyristoylphosphatidyl choline def: "A phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." [] synonym: "DMPC" RELATED [ChEBI:] synonym: "dimyristoylphosphatidylcholine" RELATED [ChEBI:] synonym: "2,3-bis(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine" RELATED [ChEBI:] synonym: "[2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium" RELATED [ChEBI:] synonym: "dimyristoyl-phosphatidylcholine" RELATED [ChEBI:] synonym: "(1)-(7-myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide" RELATED [ChemIDplus:] synonym: "2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:] synonym: "C36H72NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CITHEXJVPOWHKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1917934 "Reaxys Registry Number" xref: CiteXplore:2190620 "PubMed citation" xref: ChemIDplus:18656-38-7 "CAS Registry Number" xref: CiteXplore:2538726 "PubMed citation" is_a: CHEBI:49183 [Term] id: CHEBI:39059 name: 10-(perfluorobutyl)decyl phosphatidylcholine def: "A phosphatidylcholine that has formula C38H59F18NO8P." [] synonym: "21,21,22,22,23,23,24,24,24-nonafluoro-4-hydroxy-N,N,N-trimethyl-7-[(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)oxy]-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H59F18NO8P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPBOVQCHVYNKK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37143 is_a: CHEBI:49183 [Term] id: CHEBI:25841 name: 2-acyl-1-palmitoyl-sn-glycero-3-phosphocholine is_a: CHEBI:16110 is_a: CHEBI:49183 [Term] id: CHEBI:18899 name: 1,2-dipalmitoylphosphatidylcholine is_a: CHEBI:25841 [Term] id: CHEBI:16110 name: 1,2-diacyl-sn-glycero-3-phosphocholine alt_id: CHEBI:20200 alt_id: CHEBI:1681 alt_id: CHEBI:11753 alt_id: CHEBI:18878 alt_id: CHEBI:26029 alt_id: CHEBI:11148 alt_id: CHEBI:23660 alt_id: CHEBI:44694 alt_id: CHEBI:8128 def: "A glycerol phosphatide (phosphoglyceride, glycerophospholipid) in which the hydroxyl group of choline is esterified to the phosphate group of phosphatidic acid." [] synonym: "L-alpha-phosphatidylcholine" RELATED [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "(3-sn-phosphatidyl)choline" RELATED [CBN:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "lecithins" RELATED [ChemIDplus:] synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "Phosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "Lecithin" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:] synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" xref: CiteXplore:7192727 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: ChemIDplus:8002-43-5 "CAS Registry Number" xref: PDBeChem:PC1 "PDBeChem" xref: KEGG COMPOUND:8002-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C00157 "KEGG COMPOUND" is_a: CHEBI:49183 relationship: is_conjugate_acid_of CHEBI:57643 relationship: has_role CHEBI:23888 [Term] id: CHEBI:15726 name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:585 alt_id: CHEBI:18988 alt_id: CHEBI:11224 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine where the 2-O-acyl group is specified as linoleoyl." [] synonym: "1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H50NO8PR" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04636 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60000 is_a: CHEBI:16110 [Term] id: CHEBI:60475 name: 1-O-palmitoyl-2-O-[1-(14)C]-linoleoyl-sn-glycero-3-phosphocholine def: "A 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position." [] synonym: "(7R,17Z,20Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl](9-(14)C)-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-1-palmitoyl-2-linoleyl-[1-(14)C]-phosphatidylcholine" RELATED [ChEBI:] synonym: "C42H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1/i42+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPULHDHAOZNQI-WFTBIWLKSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9294215 "PubMed citation" is_a: CHEBI:15726 relationship: has_role CHEBI:53000 [Term] id: CHEBI:18989 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 [Term] id: CHEBI:16999 name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine alt_id: CHEBI:18987 alt_id: CHEBI:11223 alt_id: CHEBI:584 synonym: "1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H52NO9PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04792 "KEGG COMPOUND" is_a: CHEBI:16110 relationship: is_conjugate_acid_of CHEBI:57982 [Term] id: CHEBI:34082 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline is_a: CHEBI:16110 [Term] id: CHEBI:17848 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11225 alt_id: CHEBI:64880 alt_id: CHEBI:586 def: "A 1,2-diacyl-sn-glycero 3-phosphocholine in which the acyl group at position 1 is unspecified while that at position 2 is specified as oleoyl" [] synonym: "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H52NO8PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01282 "KEGG COMPOUND" is_a: CHEBI:16110 relationship: is_conjugate_acid_of CHEBI:58293 [Term] id: CHEBI:52360 name: 1,2-dioleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:52319 alt_id: CHEBI:44732 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "dioleoyllecithin" RELATED [ChEBI:] synonym: "1,2-dioleoyl-L-alpha-phosphatidylcholine" RELATED [ChEBI:] synonym: "1,2-Dioleoyl-L-alpha-lecithin" RELATED [LIPID MAPS:] synonym: "(7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "DOPC" RELATED [ChEBI:] synonym: "Dioleoyl phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "PC(18:1/18:1)" RELATED [LIPID MAPS:] synonym: "1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" EXACT [PDBeChem:] synonym: "C44H85NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNKAWJBJQDLSFF-NVKMUCNASA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4116727 "Beilstein Registry Number" xref: LIPID MAPS:LMGP01010890 "LIPID MAPS instance" xref: CiteXplore:1602135 "PubMed citation" xref: CiteXplore:10936025 "PubMed citation" xref: PDBeChem:PCW "PDBeChem" is_a: CHEBI:64433 is_a: CHEBI:16110 [Term] id: CHEBI:59416 name: 1-hexadecanoyl-2-\{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl\}-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively." [] synonym: "2-{[(2R)-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "NBD-C12-HPC" RELATED [ChEBI:] synonym: "2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-1-palmitoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-palmitoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "2-(12-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)dodecanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C42H75N5O11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXAZNMRZNYTNS-PSXMRANNSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:14551186 "PubMed citation" xref: Beilstein:9686440 "Beilstein Registry Number" is_a: CHEBI:16110 relationship: has_role CHEBI:39442 [Term] id: CHEBI:59423 name: 1-hexadecanoyl-2-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively." [] synonym: "2-(6-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "NBD-C6-HPC" RELATED [ChEBI:] synonym: "C6-Nbd-PC" RELATED [ChemIDplus:] synonym: "2-{[(2R)-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine" RELATED [ChemIDplus:] synonym: "C36H63N5O11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIWWBDCNFJKLCV-SSEXGKCCSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:9540029 "Beilstein Registry Number" xref: CiteXplore:14551186 "PubMed citation" xref: ChemIDplus:81005-34-7 "CAS Registry Number" is_a: CHEBI:16110 relationship: has_role CHEBI:39442 [Term] id: CHEBI:40265 name: 1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine def: "The 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine." [] synonym: "1,2-dipalmitoyl-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "1,2-di-O-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1,2-Dipalmitoyl-L-lecithin" RELATED [LIPID MAPS:] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(hexadecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dipalmitoyl-3-sn-phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "DPPC" RELATED [LIPID MAPS:] synonym: "PC(16:0/16:0)" RELATED [LIPID MAPS:] synonym: "Dipalmitoyl phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "C40H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KILNVBDSWZSGLL-KXQOOQHDSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:16874306 "PubMed citation" xref: PDB:2H26 "PDB" xref: Beilstein:4171099 "Beilstein Registry Number" xref: LIPID MAPS:LMGP01010564 "LIPID MAPS instance" is_a: CHEBI:16110 relationship: has_role CHEBI:53000 [Term] id: CHEBI:44699 name: 1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position." [] synonym: "(7R)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatritriacontan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H91NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWHAREAUZBVBDS-VZUYHUTRSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:16002697 "PubMed citation" xref: PDB:1ZHN "PDB" is_a: CHEBI:16110 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60273 name: 1,2-dilauroyl-sn-glycero-3-phosphocholine def: "The dilauroyl diester of phosphatidiylcholine." [] synonym: "Dilauroylphosphatidylcholine" RELATED [ChemIDplus:] synonym: "1,2-Dilauroylphosphatidylcholine" RELATED [ChemIDplus:] synonym: "Dilaurylphosphatidylcholine" RELATED [ChemIDplus:] synonym: "1,2-Dilauroyl-sn-glycero-3-phosphocholine" EXACT [ChemIDplus:] synonym: "1,2-Dlpc" RELATED [ChemIDplus:] synonym: "Dilauroyl lecithin" RELATED [ChemIDplus:] synonym: "C32H65NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFVSSZAOYLHEE-SSEXGKCCSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18285-71-7 "CAS Registry Number" xref: CiteXplore:3512434 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60274 name: 1,2-dicaproyl-sn-glycero-3-phosphocholine def: "The dicaproyl diester of phosphatidiylcholine." [] synonym: "1,2-Dicaproyl-sn-glycero-3-phosphocholine" EXACT [ChEBI:] synonym: "1,2-Dicaproylphosphatidylcholine" RELATED [ChEBI:] synonym: "Dicaproylphosphatidylcholine" RELATED [ChEBI:] synonym: "C20H41NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVZARZBAWHITHR-GOSISDBHSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:3512434 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60320 name: 1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and epoxyisoprostanoyl groups at the 1- and 2-positions respectively." [] synonym: "(7R)-7-{[(5R,6R,7E,14Z)-1,9-dioxo-5,6-epoxyprosta-7,10,14-trien-1-yl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "PEIPC" RELATED [ChEBI:] synonym: "1-palmitoyl-2-epoxyisoprostane-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "C44H77NO10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\\C=C1/[C@@H](C\\C=C/CCCCC)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37-,38+,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLDAKUMQNLOERP-XHZZSHSUSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:10142964 "Beilstein Registry Number" xref: CiteXplore:15583011 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60319 name: 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively." [] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-palmitoyl-2-(5-oxovaleryl)-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "POVPC" RELATED [ChEBI:] synonym: "1-palmitoyl-2-(5-oxopentanoyl)-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "C29H57NO9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKIDALSACBQVTN-HHHXNRCGSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9884341 "PubMed citation" xref: CiteXplore:15583011 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60378 name: 1-O-palmitoyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and arachidonoyl groups at the 1- and 2-positions respectively." [] synonym: "PAPC" RELATED [ChEBI:] synonym: "1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-O-hexadecanoyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "Lecithin" RELATED [ChEBI:] synonym: "1-Palmitoyl-2-arachidonyl-gpc" RELATED [ChemIDplus:] synonym: "Phosphatidylcholine(16:0/20:4w6)" RELATED [ChEBI:] synonym: "PC(36:4)" RELATED [ChEBI:] synonym: "PC[16:0/20:4(5Z,8Z,11Z,14Z)]" RELATED [LIPID MAPS:] synonym: "1-Palmitoyl-2-arachidonyl-phosphatidylcholine" RELATED [ChemIDplus:] synonym: "(7R,13Z,16Z,19Z,22Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22-tetraen-1-aminium 4-oxide Z" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIZPXYDJLKNOIY-JXPKJXOSSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6931-56-2 "CAS Registry Number" xref: Beilstein:7738062 "Beilstein Registry Number" xref: LIPID MAPS:LMGP01010007 "LIPID MAPS instance" xref: CiteXplore:15913955 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60474 name: 1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine def: "The 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position." [] synonym: "(7R)-7-[(1-(14)C)hexadecanoyloxy]-4-hydroxy-N,N,N-trimethyl-10-oxo(10-(14)C)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-dipalmitoyl-[1-(14)C]-phosphatidylcholine" RELATED [ChEBI:] synonym: "C40H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/i39+2,40+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KILNVBDSWZSGLL-WYTZSWIOSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9294215 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60653 name: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively." [] synonym: "1-O-stearoyl-2-O-oleoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "L-alpha-1-stearoyl-2-oleoyl lecithin" RELATED [LIPID MAPS:] synonym: "PC(18:0/18:1(9Z))" RELATED [LIPID MAPS:] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "SOPC" RELATED [LIPID MAPS:] synonym: "1-octadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "L-alpha-1-stearoyl-2-oleoylphosphatidylcholine" RELATED [LIPID MAPS:] synonym: "PC(18:0/18:1)" RELATED [LIPID MAPS:] synonym: "C44H87NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/p+1/b23-21-/t42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHVAWFAEPLPPQ-VRDBWYNSSA-O" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP01010761 "LIPID MAPS instance" xref: Reaxys:6089730 "Reaxys Registry Number" xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:60657 name: 1,2-di-O-arachidonoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl." [] synonym: "PC(20:4/20:4)" RELATED [LIPID MAPS:] synonym: "Diarachidonoylphosphatidylcholine" RELATED [LIPID MAPS:] synonym: "1,2-Diarachidonoyl-glycero-3-phosphocholine" RELATED [ChemIDplus:] synonym: "1,2-diarachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1,2-Diarachidonylphosphatidylcholine" RELATED [LIPID MAPS:] synonym: "DAPC" RELATED [ChemIDplus:] synonym: "(7R,14Z,17Z,20Z,23Z)-4-hydroxy-7-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonacosa-14,17,20,23-tetraen-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diarachidonyl lecithin" RELATED [LIPID MAPS:] synonym: "Diarachidonyl phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "1,2-Diarachidonyl-L-alpha-glycerophosphorylcholine" RELATED [LIPID MAPS:] synonym: "PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))" RELATED [LIPID MAPS:] synonym: "1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "1,2-Diarachidyl-3-phosphatidylcholine" RELATED [ChemIDplus:] synonym: "C48H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZLVZIFMYXDKCN-QJWFYWCHSA-O" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP01011052 "LIPID MAPS instance" xref: Reaxys:5706018 "Reaxys Registry Number" xref: ChemIDplus:17688-29-8 "CAS Registry Number" xref: CiteXplore:9294215 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:61042 name: 1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-phosphocholine alt_id: CHEBI:61823 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 9-oxononanoyl groups at the 1- and 2-positions respectively." [] synonym: "1-hexadecanoyl-2-(9'-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:] synonym: "PoxnoPC" RELATED [ChEBI:] synonym: "1-hexadecanoyl-2-(9-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "1-palmitoyl-2-(9'-oxononanoyl)-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-palmitoyl-2-(9'-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(9-oxononanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "PONPC" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-(9'-oxononanoyl)-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C33H64NO9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPTNNIINSOQWCE-WJOKGBTCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8746399 "Reaxys Registry Number" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:11744722 "PubMed citation" xref: CiteXplore:12118999 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:61043 name: 1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having caproyl and 5-oxovaleryl groups at the 1- and 2-positions respectively." [] synonym: "1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6OVPC" RELATED [ChEBI:] synonym: "C19H37NO9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36NO9P/c1-5-6-7-10-18(22)26-15-17(29-19(23)11-8-9-13-21)16-28-30(24,25)27-14-12-20(2,3)4/h13,17H,5-12,14-16H2,1-4H3/p+1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASQYHCJCDUDTTH-QGZVFWFLSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:11744722 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:61817 name: 2-O-azelaoyl-1-O-palmitoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively." [] synonym: "PazePC" RELATED [ChEBI:] synonym: "(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "16:0-09:0(ALDO)PC" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-azelaoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "16:0-09:0(ALDO)phosphocholine" RELATED [ChEBI:] synonym: "C33H64NO10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHQQYDSARXURNG-SSEXGKCCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19159618 "PubMed citation" xref: Reaxys:8747555 "Reaxys Registry Number" xref: CiteXplore:16581831 "PubMed citation" xref: CiteXplore:19348756 "PubMed citation" xref: CiteXplore:18315024 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:18440299 "PubMed citation" xref: CiteXplore:20060379 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:61822 name: 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively." [] synonym: "(2R)-2-[(4-carboxybutanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PGPC" RELATED [ChEBI:] synonym: "1-palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-glutaroyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-palmitoyl-2-glutaryl-glycerophosphocholine" RELATED [ChEBI:] synonym: "2-O-glutaryl-1-O-palmitoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-palmitoyl-2-glutaroyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-glutaryl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C29H56NO10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDZVJFRXJAUXPP-AREMUKBSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11031211 "PubMed citation" xref: CiteXplore:17135656 "PubMed citation" xref: CiteXplore:14580708 "PubMed citation" xref: CiteXplore:16904371 "PubMed citation" xref: CiteXplore:12816958 "PubMed citation" xref: CiteXplore:20378846 "PubMed citation" xref: CiteXplore:10518567 "PubMed citation" xref: Reaxys:9679963 "Reaxys Registry Number" xref: CiteXplore:19608875 "PubMed citation" xref: CiteXplore:20387820 "PubMed citation" is_a: CHEBI:16110 [Term] id: CHEBI:45240 name: 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." [] synonym: "DMPC" RELATED [ChEBI:] synonym: "dimyristoylphosphatidylcholine" RELATED [ChEBI:] synonym: "1,2-Dimyristoyl-L-3-phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "1,2-Dimyristoylphosphatidylcholine" RELATED [LIPID MAPS:] synonym: "Dimyristoyl phosphatidylcholine" RELATED [LIPID MAPS:] synonym: "(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-tetradecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "PC(14:0/14:0)" RELATED [LIPID MAPS:] synonym: "1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" RELATED [PDBeChem:] synonym: "1,2-dimyristoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C36H72NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CITHEXJVPOWHKC-UUWRZZSWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3921768 "Reaxys Registry Number" xref: LIPID MAPS:LMGP01010477 "LIPID MAPS instance" xref: CiteXplore:2190620 "PubMed citation" xref: PDBeChem:PX4 "PDBeChem" xref: HMDB:HMDB07866 "HMDB" is_a: CHEBI:16110 relationship: has_role CHEBI:59132 [Term] id: CHEBI:64423 name: PC 34:4 is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64424 name: PC 34:3 is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64431 name: phosphatidylcholine 40:6 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain forty carbons in total with six double bonds." [] synonym: "GPCho(40:6)" RELATED [ChEBI:] synonym: "PC(40:6)" RELATED [ChEBI:] synonym: "PC 40:6" RELATED [ChEBI:] synonym: "C8H18NO8PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64433 name: phosphatidylcholine 36:2 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total and 2 double bonds." [] synonym: "GPCho(36:2)" RELATED [ChEBI:] synonym: "PC 36:2" RELATED [ChEBI:] synonym: "PC(36:2)" RELATED [ChEBI:] synonym: "C12H24NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64446 name: phosphatidylcholine 38:3 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64498 name: phosphatidylcholine 38:7 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 7 double bonds." [] synonym: "PC(38:7)" RELATED [ChEBI:] synonym: "PC 38:7" RELATED [ChEBI:] synonym: "phosphatidylcholine(38:7)" RELATED [ChEBI:] synonym: "GPCho(38:7)" RELATED [ChEBI:] synonym: "C46H78NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64500 name: 1-(7Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively." [] synonym: "PC(38:7)" RELATED [ChEBI:] synonym: "(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z)-hexadec-7-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PC(16:1(7Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" RELATED [LIPID MAPS:] synonym: "PC(16:1/22:6)" RELATED [LIPID MAPS:] synonym: "GPCho(38:7)" RELATED [ChEBI:] synonym: "C46H78NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(=O)CCCCC\\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-29,33,35,44H,6-7,9,11-13,15,17-19,22,25,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,29-27-,35-33-/t44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBKAWBGKYHQLFF-MHQMSHEBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP01011306 "LIPID MAPS instance" is_a: CHEBI:64498 [Term] id: CHEBI:64504 name: phosphatidylcholine 36:5 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 5 double bonds." [] synonym: "phosphatidylcholine(36:5)" RELATED [HMDB:] synonym: "PC(36:5)" RELATED [ChEBI:] synonym: "GPCho(36:5)" RELATED [ChEBI:] synonym: "PC 36:5" RELATED [ChEBI:] synonym: "C44H78NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64505 name: phosphatidylcholine(16:1(7Z)/20:4(5Z,8Z,11Z,14Z)) synonym: "[H][C@@](COC(=O)CCCCC\\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23-26,29,31,42H,6-13,15,17-19,22,27-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,26-24-,31-29-/t42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPJMUNXMKJHRFH-NWYCBROKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64504 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64516 name: phosphatidylcholine 34:2 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 2 double bonds." [] synonym: "GPCho(34:2)" RELATED [ChEBI:] synonym: "phosphatidylcholine(34:2)" RELATED [ChEBI:] synonym: "PC 34:2" RELATED [ChEBI:] synonym: "PC(34:2)" RELATED [ChEBI:] synonym: "C42H80NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64517 name: lysophosphatidylcholine 34:1 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 1 double bond." [] synonym: "PC(34:1)" RELATED [ChEBI:] synonym: "PC 34:1" RELATED [ChEBI:] synonym: "GPCho(34:1)" RELATED [ChEBI:] synonym: "phosphatidylcholine(34:1)" RELATED [ChEBI:] synonym: "C42H82NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64519 name: phosphatidylcholine 38:6 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 6 double bonds." [] synonym: "phosphatidylcholine(38:6)" RELATED [ChEBI:] synonym: "PC(38:6)" RELATED [ChEBI:] synonym: "GPCho(38:6)" RELATED [ChEBI:] synonym: "PC 38:6" RELATED [ChEBI:] synonym: "C46H80NO8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64520 name: PC 36:4 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64521 name: PC 40:7 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64523 name: PC 36:3 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64524 name: PC 40:5 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64525 name: PC 38:5 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64526 name: PC 38:4 synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:27629 name: 2-acyl-1-linoleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:6481 alt_id: CHEBI:25050 is_a: CHEBI:16110 [Term] id: CHEBI:28633 name: 2-acyl-1-oleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:7746 alt_id: CHEBI:25669 is_a: CHEBI:16110 [Term] id: CHEBI:17810 name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:18999 alt_id: CHEBI:8257 alt_id: CHEBI:58281 alt_id: CHEBI:19001 alt_id: CHEBI:52586 alt_id: CHEBI:14843 alt_id: CHEBI:11233 def: "A glycero-3-phosphocholine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "Choline plasmalogen" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-2-acylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "Plasmenylcholine" RELATED [KEGG COMPOUND:] synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:] synonym: "C11H20NO7PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C=C\\[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00958 "KEGG COMPOUND" is_a: CHEBI:36313 is_a: CHEBI:36314 [Term] id: CHEBI:34110 name: 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine def: "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine that has formula C40H79NO7P." [] synonym: "(7R,17Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-{[(1Z)-tetradec-1-en-1-yloxy]methyl}-3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C40H79NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-/t39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDELFBJJHZJURR-JDTLOSAXSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13895 "KEGG COMPOUND" is_a: CHEBI:17810 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:55397 name: L-alpha-glycerophosphocholine def: "Compound composed of glycerol forming a phosphoester bond between the hydroxy group at position 1 and a phosphocholine group." [] synonym: "Cholini glycerophosphas" RELATED [ChemIDplus:] synonym: "Glycerophosphate de choline" RELATED [ChemIDplus:] synonym: "alfoscerate de choline" RELATED INN [ChemIDplus:] synonym: "Glycerophosphocholine" RELATED [ChemIDplus:] synonym: "Choline glycerophosphate" RELATED [ChemIDplus:] synonym: "cholini alfosceras" RELATED INN [ChemIDplus:] synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "Glicerofosfato de colina" RELATED [ChemIDplus:] synonym: "(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "choline alfoscerate" RELATED INN [ChemIDplus:] synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:] synonym: "alfoscerato de colina" RELATED INN [ChemIDplus:] synonym: "Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "sn-Glycero-3-phosphocholine" RELATED [ChemIDplus:] synonym: "C8H20NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1091347 "ChEMBL COMPOUND" xref: Beilstein:6062450 "Beilstein Registry Number" xref: ChemIDplus:28319-77-9 "CAS Registry Number" xref: CiteXplore:6420466 "PubMed citation" is_a: CHEBI:36313 [Term] id: CHEBI:30909 name: 1-alkyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11247 alt_id: CHEBI:19016 alt_id: CHEBI:11242 def: "A glycerophosphocholine that consists of L-alpha-glycerophosphocholine carrying an unspecified alkyl substituent at position 1." [] synonym: "1-Radyl-2-lyso-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkyl-2-lyso-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Organyl-2-lyso-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-alkyl-sn-glycero-3-phosphocholine" EXACT [UniProt:] synonym: "C8H19NO6PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO[*]" RELATED SMILES [ChEBI:] xref: ChEBI:C04317 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:55397 is_a: CHEBI:64590 [Term] id: CHEBI:64396 name: 1-oleyl-sn-glycero-3-phosphocholine def: "A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl)." [] synonym: "(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:] synonym: "1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:] synonym: "lysoPC(O-18:1)" RELATED [ChEBI:] synonym: "PC(O-18:1(9Z)/0:0)" RELATED [LIPID MAPS:] synonym: "(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(9Z)-octadec-9-en-1-yl]-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C26H54NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,26,28H,5-11,14-25H2,1-4H3/b13-12-/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWYSLMAMRKYUFH-HTOVTZSWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP01060039 "LIPID MAPS instance" xref: Reaxys:6577609 "Reaxys Registry Number" is_a: CHEBI:30909 is_a: CHEBI:64591 [Term] id: CHEBI:60479 name: lysophosphatidylcholine def: "A compound resulting from partial hydrolysis of a phosphatidylcholine which removes one of the fatty acid groups." [] synonym: "lysophosphatidylcholines" RELATED [ChEBI:] is_a: CHEBI:36313 [Term] id: CHEBI:11230 name: 1-O-acylglycerophosphocholine alt_id: CHEBI:53029 def: "A glycerophosphocholine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." [] synonym: "1-O-acylglycerophosphocholines" RELATED [ChEBI:] synonym: "1-acylglycerophosphocholine" RELATED [UniProt:] synonym: "lysophosphatidylcholine" RELATED [ChEBI:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 [Term] id: CHEBI:17504 name: 1-O-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:591 alt_id: CHEBI:11605 alt_id: CHEBI:52561 alt_id: CHEBI:11606 alt_id: CHEBI:17896 alt_id: CHEBI:587 alt_id: CHEBI:11226 alt_id: CHEBI:18996 alt_id: CHEBI:18991 synonym: "1-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "LPC" RELATED [SUBMITTER:] synonym: "1-acyl-2-lyso-phosphatidylcholine" RELATED [SUBMITTER:] synonym: "1-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "2-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-sn-glycerol-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "2-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "alpha-Acylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04230 "KEGG COMPOUND" is_a: CHEBI:11230 relationship: is_conjugate_acid_of CHEBI:58168 is_a: CHEBI:60479 [Term] id: CHEBI:28733 name: 1-linoleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:637 alt_id: CHEBI:19057 def: "A 1-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as linoleoyl (9Z,12Z-octadecadienoyl)." [] synonym: "LysoPC(18:2n6/0:0)" RELATED [HMDB:] synonym: "Lysophosphatidylcholine(18:2omega6/0:0)" RELATED [HMDB:] synonym: "1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine" RELATED [MetaCyc:] synonym: "Lysophosphatidylcholine(18:2/0:0)" RELATED [HMDB:] synonym: "LyPC(18:2)" RELATED [HMDB:] synonym: "1-18:2-lysoPC" RELATED [MetaCyc:] synonym: "1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine" RELATED [HMDB:] synonym: "LPC(18:2omega6/0:0)" RELATED [HMDB:] synonym: "LPC(18:2)" RELATED [HMDB:] synonym: "Lysophosphatidylcholine(18:2)" RELATED [HMDB:] synonym: "LysoPC(18:2/0:0)" RELATED [HMDB:] synonym: "Lysophosphatidylcholine(18:2n6/0:0)" RELATED [HMDB:] synonym: "LPC(18:2n6/0:0)" RELATED [HMDB:] synonym: "(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-linoleoyl-glycero-3-phosphocholine" RELATED [HMDB:] synonym: "LysoPC(18:2)" RELATED [HMDB:] synonym: "LyPC(18:2n6/0:0)" RELATED [HMDB:] synonym: "LPC(18:2/0:0)" RELATED [HMDB:] synonym: "LyPC(18:2omega6/0:0)" RELATED [HMDB:] synonym: "LysoPC(18:2omega6/0:0)" RELATED [HMDB:] synonym: "1-Linoleoylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Linoleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H52NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h10-11,13-14,26,29H,5-9,12,15-25H2,1-4H3/b11-10-,14-13-/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKSLBYVOWOXWMB-YTBCMDLOSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8347 "MetaCyc" xref: HMDB:HMDB10386 "HMDB" xref: KEGG COMPOUND:C04100 "KEGG COMPOUND" is_a: CHEBI:17504 is_a: CHEBI:64549 [Term] id: CHEBI:64488 name: lysophosphatidylcholine 20:3/0:0 def: "A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group at C-1 contains 20 carbons and 3 double bonds." [] synonym: "PC 20:3/0:0" RELATED [ChEBI:] synonym: "lysophosphatidylcholine(20:3/0:0)" RELATED [ChEBI:] synonym: "LyPC(20:3/0:0)" RELATED [ChEBI:] synonym: "LPC(20:3/0:0)" RELATED [ChEBI:] synonym: "LysoPC(20:3/0:0)" RELATED [ChEBI:] synonym: "C28H52NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:17504 relationship: has_role CHEBI:26619 is_a: CHEBI:64481 [Term] id: CHEBI:64489 name: LPC 14:0/0:0 is_a: CHEBI:17504 relationship: has_role CHEBI:26619 is_a: CHEBI:64483 [Term] id: CHEBI:28468 name: 1-O-palmitoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:665 alt_id: CHEBI:19080 def: "An sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position" [] synonym: "1-palmitoyl-2-lyso-sn-glycero-3-PC" RELATED [ChEBI:] synonym: "(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Palmitoylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Palmitoyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C24H51NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASWBNKHCZGQVJV-HSZRJFAPSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3573387 "Beilstein Registry Number" xref: Beilstein:10046330 "Beilstein Registry Number" xref: CiteXplore:15583011 "PubMed citation" xref: KEGG COMPOUND:C04102 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:17504 [Term] id: CHEBI:11502 name: 2-acylglycerophosphocholine def: "A glycerophosphocholine having an unspecified acyl group attached at the 2-position." [] synonym: "2-acylglycerophosphocholines" RELATED [ChEBI:] synonym: "LPC" RELATED [ChEBI:] synonym: "2-acylglycerophosphocholine" EXACT [UniProt:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:15913955 "PubMed citation" is_a: CHEBI:60479 [Term] id: CHEBI:16728 name: 2-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11499 alt_id: CHEBI:20100 alt_id: CHEBI:989 alt_id: CHEBI:984 alt_id: CHEBI:1570 alt_id: CHEBI:19443 alt_id: CHEBI:17487 alt_id: CHEBI:11844 alt_id: CHEBI:19437 def: "An sn-glycero-3-phosphocholine having an unspecified acyl group attached at the 2-position." [] synonym: "LPC" RELATED [ChEBI:] synonym: "2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "l-alpha-lysophosphatidylcholine" RELATED [ChEBI:] synonym: "2-Acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "1-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "2-Acylglycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:15913955 "PubMed citation" xref: KEGG COMPOUND:C04233 "KEGG COMPOUND" is_a: CHEBI:11502 relationship: is_conjugate_acid_of CHEBI:57875 [Term] id: CHEBI:64481 name: lysophosphatidylcholine 20:3 def: "An lysophosphatidylcholine in which the acyl group contains 20 carbons with 3 double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine." [] synonym: "LPC(20:3)" RELATED [ChEBI:] synonym: "Lysophosphatidylcholine(20:3)" RELATED [ChEBI:] synonym: "LyPC(20:3)" RELATED [ChEBI:] synonym: "PC 20:3_0.0" RELATED [ChEBI:] synonym: "LysoPC(20:3)" RELATED [ChEBI:] synonym: "C10H18NO8PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" relationship: has_role CHEBI:26619 is_a: CHEBI:60479 [Term] id: CHEBI:64483 name: lysophosphatidylcholine 14:0 def: "A lysophosphatidylcholine in which the remaining acyl group is specified as tetradecanoyl (myristoyl). If R1 is the acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is the acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine." [] synonym: "LyPC(14:0)" RELATED [ChEBI:] synonym: "myristoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "tetradecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "LysoPC(14:0)" RELATED [ChEBI:] synonym: "PC 14:0_0:0" RELATED [ChEBI:] synonym: "lysophosphatidylcholine(14:0)" RELATED [ChEBI:] synonym: "LPC(14:0)" RELATED [ChEBI:] synonym: "C22H46NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64549 name: lysophosphatidylcholine 18:2 def: "A lysophosphatidylcholine in which the acyl group contains 18 carbons and 2 double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine." [] synonym: "PC 18:2_0.0" RELATED [ChEBI:] synonym: "octadecadienoylglycero-3-phosphocholine" RELATED [ChEBI:] synonym: "LPC 18:2" RELATED [ChEBI:] synonym: "LyPC(18:2)" RELATED [ChEBI:] synonym: "LysoPC(18:2)" RELATED [ChEBI:] synonym: "LPC(18:2)" RELATED [ChEBI:] synonym: "C8H18NO6PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64559 name: lysophosphatidylcholine 20:5 def: "A lysophosphatidylcholine in which the acyl group contains 20 carbons and 5 double bonds. If R1 is the acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is the acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine." [] synonym: "PC 20:5_0.0" RELATED [ChEBI:] synonym: "LPC(20:5)" RELATED [ChEBI:] synonym: "lysophosphatidylcholine(20:5)" RELATED [ChEBI:] synonym: "LysoPC(20:5)" RELATED [ChEBI:] synonym: "LyPC(20:5)" RELATED [ChEBI:] synonym: "LPC 20:5" RELATED [ChEBI:] synonym: "C28H48NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64560 name: lysophosphatidylcholine 16:1 def: "An lysophosphatidylcholine in which the acyl group is hexadecenoyl (position of double bond not specified. If R1 is hexadecenoyl and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is hexadecenoyl then the molecule is a 2-acyl-sn-glycero-3-phosphocholine." [] synonym: "PC 16:1_0.0" RELATED [ChEBI:] synonym: "LysoPC(16:1)" RELATED [ChEBI:] synonym: "hexadecenoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "LPC 16:1" RELATED [ChEBI:] synonym: "lysophosphatidylcholine(16:1)" RELATED [ChEBI:] synonym: "LPC(16:1)" RELATED [ChEBI:] synonym: "LyPC(16:1)" RELATED [ChEBI:] synonym: "C24H48NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64561 name: LPC 18:0 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64563 name: LPC 16:0 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64565 name: LPC 18:3 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64566 name: LPC 18:1 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64567 name: LPC 22:6 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64568 name: LPC 20:4 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:60479 relationship: has_role CHEBI:26619 [Term] id: CHEBI:58168 name: 1-O-acyl-sn-glycero-3-phosphocholine betaine alt_id: CHEBI:64614 def: "The ammonium betaine of a 1-O-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH; major species at pH 7.3." [] synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17504 is_a: CHEBI:35284 is_a: CHEBI:60479 [Term] id: CHEBI:64480 name: phosphatidylcholine O-38:4 def: "A glycerophosphocholine that is an alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 38 carbons and 4 double bonds." [] synonym: "GPCho(O-38:4)" RELATED [ChEBI:] synonym: "PC(O-38:4)" RELATED [ChEBI:] synonym: "Phosphatidylcholine(O-38:4)" RELATED [ChEBI:] synonym: "PC O-38:4" RELATED [ChEBI:] synonym: "C8H18NO6PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" relationship: has_role CHEBI:26619 is_a: CHEBI:36313 [Term] id: CHEBI:64445 name: phosphatidylcholine O-38:5 def: "A glycerophosphocholine that is an alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 38 carbons and 5 double bonds." [] synonym: "PC O-38:5" RELATED [ChEBI:] synonym: "GPCho(O-38:5)" RELATED [ChEBI:] synonym: "PC(O-38:5)" RELATED [ChEBI:] synonym: "phosphatidylcholine(O-38:5)" RELATED [ChEBI:] synonym: "C8H18NO6PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" relationship: has_role CHEBI:26619 is_a: CHEBI:36313 [Term] id: CHEBI:64533 name: phosphatidylcholine O-40:6 def: "A glycerophosphocholine that is an alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 40 carbons and 6 double bonds." [] synonym: "PC(O-40:6)" RELATED [ChEBI:] synonym: "phosphatidylcholine(O-40:6)" RELATED [ChEBI:] synonym: "PC O-40:6" RELATED [HMDB:] synonym: "GPCho(O-40:6)" RELATED [ChEBI:] synonym: "C48H86NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64536 name: phosphatidylcholine O-38:6 def: "A glycerophosphocholine that is an alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 38 carbons and 6 double bonds." [] synonym: "PC(O-38:6)" RELATED [ChEBI:] synonym: "GPCho(O-38:6)" RELATED [ChEBI:] synonym: "PC O-38:6" RELATED [ChEBI:] synonym: "phosphatidylcholine(O-38:6)" RELATED [ChEBI:] synonym: "C46H82NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64537 name: phosphatidylcholine O-36:3 def: "A glycerophosphocholine that is an alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 36 carbons and 3 double bonds." [] synonym: "GPCho(O-36:3)" RELATED [ChEBI:] synonym: "PC(O-36:3)" RELATED [ChEBI:] synonym: "phosphatidylcholine(O-36:3)" RELATED [ChEBI:] synonym: "PC O-36:3" RELATED [ChEBI:] synonym: "C44H84NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64538 name: PC O-36:6 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64539 name: PC O-38:7 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64540 name: PC O-36:5 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64541 name: PC O-34:3 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64544 name: PC O-34:2 synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64590 name: monoalkylglycerophosphocholine def: "A glycerophosphocholine that is sn-glycero-3-phosphocholine bearing a single alkyl substituent at an unspecified position. If R1 is the alkyl group and R2 is a hydrogen then the molecule is a 1-alkyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is the alkyl group then the molecule is a 2-alkyl-sn-glycero-3-phosphocholine." [] synonym: "C10H24NO6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 [Term] id: CHEBI:64591 name: lysophosphatidylcholine O-18:1 def: "A monoalkylglycerophosphocholine in which the alkyl group contains 18 carbons and one double bond. If R1 is an alkenyl group and R2 is a hydrogen then the molecule is a 1-alkenyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an alkenyl group then the molecule is a 2-alkenyl-sn-glycero-3-phosphocholine." [] synonym: "LysoPC(O-18:1)" RELATED [ChEBI:] synonym: "GPCho(O-18:1)" RELATED [ChEBI:] synonym: "PC O-18:1_0:0" RELATED [ChEBI:] synonym: "LPC O-18:1" RELATED [ChEBI:] synonym: "C8H18NO6PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64590 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64593 name: lysophosphatidylcholine O-16:0 def: "A glycerophosphocholine that is sn-glycero-3-phosphocholine bearing a hexadecyl group at an unspecified position. If R1 is hexadecyl and R2 is a hydrogen then the molecule is 1-hexadecyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is hexadecyl then the molecule is 2-hexadecyl-sn-glycero-3-phosphocholine." [] synonym: "lysophosphatidylcholine(O-16:0)" RELATED [ChEBI:] synonym: "GPCho(O-16:0)" RELATED [ChEBI:] synonym: "lysoPC(O-16:0)" RELATED [ChEBI:] synonym: "LPC O-16:0" RELATED [ChEBI:] synonym: "hexadecyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C24H52NO6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64590 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64496 name: LPC O-16:0/0:0 relationship: has_role CHEBI:26619 is_a: CHEBI:64593 [Term] id: CHEBI:52589 name: 1-lyso-2-alkylphosphatidylcholine def: "A glycerophosphate compound having an alkyl substituent at the 2-position of the glycerol moiety and its phosphorus acid component esterified with choline." [] synonym: "1-lyso-2-alkylphosphatidylcholines" RELATED [ChEBI:] synonym: "C8H20NO6PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:64590 [Term] id: CHEBI:64592 name: lysophosphatidylcholine O-16:1 def: "A glycerophosphocholine that is sn-glycero-3-phosphocholine bearing a hexadecenyl group at an unspecified position. If R1 is hexadecenyl and R2 is a hydrogen then the molecule is 1-hexadecenyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is hexadecenyl then the molecule is 2-hexadecenyl-sn-glycero-3-phosphocholine." [] synonym: "Lysophosphatidylcholine(O-16:1)" RELATED [ChEBI:] synonym: "LysoPC(O-16:1)" RELATED [ChEBI:] synonym: "hexadecenyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "GPCho(O-16:1)" RELATED [ChEBI:] synonym: "C24H50NO6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" relationship: has_role CHEBI:26619 is_a: CHEBI:36313 [Term] id: CHEBI:64495 name: LPC O-16:1/0:0 relationship: has_role CHEBI:26619 is_a: CHEBI:64592 [Term] id: CHEBI:18132 name: phosphocholine alt_id: CHEBI:13986 alt_id: CHEBI:23214 alt_id: CHEBI:12720 alt_id: CHEBI:44707 alt_id: CHEBI:3667 def: "The phosphate of choline; and the parent compound of the phosphocholine family." [] synonym: "ChoP" RELATED [ChEBI:] synonym: "Trimethyl(2-(phosphonooxy)ethyl)ammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphocholine" RELATED [ChEBI:] synonym: "PHOSPHOCHOLINE" EXACT [PDBeChem:] synonym: "O-Phosphocholine" RELATED [KEGG COMPOUND:] synonym: "Phosphorylcholine" RELATED [KEGG COMPOUND:] synonym: "Phosphocholine" EXACT [KEGG COMPOUND:] synonym: "Choline phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H15NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" xref: Gmelin:2594827 "Gmelin Registry Number" xref: CiteXplore:6790611 "PubMed citation" xref: ChemIDplus:107-73-3 "CAS Registry Number" xref: CiteXplore:7450902 "PubMed citation" xref: CiteXplore:6420466 "PubMed citation" xref: Beilstein:1784889 "Beilstein Registry Number" xref: CiteXplore:15583011 "PubMed citation" xref: PDBeChem:PC "PDBeChem" xref: KEGG COMPOUND:107-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C00588 "KEGG COMPOUND" is_a: CHEBI:36700 relationship: is_conjugate_acid_of CHEBI:295975 [Term] id: CHEBI:55395 name: phosphocholine group def: "The monodehydrogenated form of phosphocholine; the inorganic hapten formed from phosphocholine in hapten-protein conjugates." [] synonym: "{hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphocholine" RELATED [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "PC group" RELATED [ChEBI:] synonym: "phosphocholine group" EXACT [ChEBI:] synonym: "C5H14NO4P" RELATED FORMULA [ChEBI:] xref: CiteXplore:6420466 "PubMed citation" relationship: is_substituent_group_from CHEBI:18132 is_a: CHEBI:33247 is_a: CHEBI:64769 [Term] id: CHEBI:16436 name: CDP-choline alt_id: CHEBI:3268 alt_id: CHEBI:20867 alt_id: CHEBI:41440 alt_id: CHEBI:13268 def: "A nucleotide-(amino alcohol)s that has formula C14H26N4O11P2." [] synonym: "CDP-colina" RELATED [ChemIDplus:] synonym: "citicolina" RELATED INN [ChemIDplus:] synonym: "citicolinum" RELATED INN [ChemIDplus:] synonym: "citidin difosfato de colina" RELATED [ChemIDplus:] synonym: "cytidine 5'-(cholinyl pyrophosphate)" RELATED [ChemIDplus:] synonym: "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-(choline diphosphate)" RELATED [ChemIDplus:] synonym: "cytidine 5'-diphosphoric choline" RELATED [ChemIDplus:] synonym: "Cytidindiphosphocholin" RELATED [ChemIDplus:] synonym: "Cytidine 5'-diphosphocholine" RELATED [KEGG COMPOUND:] synonym: "Citicoline" RELATED [KEGG COMPOUND:] synonym: "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] synonym: "C14H26N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4170138 "Beilstein Registry Number" xref: KEGG COMPOUND:C00307 "KEGG COMPOUND" xref: KEGG COMPOUND:987-78-0 "CAS Registry Number" xref: ChemIDplus:987-78-0 "CAS Registry Number" xref: PDBeChem:CDC "PDBeChem" is_a: CHEBI:36700 relationship: is_conjugate_base_of CHEBI:49086 is_a: CHEBI:25604 [Term] id: CHEBI:4753 name: ecothiopate def: "The phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate." [] synonym: "Echothiophate" RELATED [KEGG COMPOUND:] synonym: "(2-diethoxyphosphinylthioethyl)trimethylammonium" RELATED [ChEBI:] synonym: "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ecothiopatum" RELATED INN [ChEBI:] synonym: "ecothiopate" RELATED INN [ChEBI:] synonym: "C9H23NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=O)(OCC)SCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01057 "DrugBank" xref: KEGG COMPOUND:C06975 "KEGG COMPOUND" xref: ChemIDplus:6736-03-4 "CAS Registry Number" xref: Beilstein:1794025 "Beilstein Registry Number" xref: ChEMBL:775292 "ChEMBL COMPOUND" xref: KEGG COMPOUND:6736-03-4 "CAS Registry Number" xref: Wikipedia:Echothiophate "Wikipedia" is_a: CHEBI:37512 relationship: has_role CHEBI:37733 is_a: CHEBI:36700 is_a: CHEBI:35267 relationship: has_role CHEBI:51068 [Term] id: CHEBI:17689 name: sphingosylphosphocholine alt_id: CHEBI:26744 alt_id: CHEBI:9226 alt_id: CHEBI:15103 def: "A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sphingosylphosphocholine betaine" RELATED [ChEBI:] synonym: "sphingosylphosphorylcholine" RELATED [ChEBI:] synonym: "C23H49N2O5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7342520 "Beilstein Registry Number" xref: ChEMBL:1004998 "ChEMBL COMPOUND" xref: LIPID MAPS:LMSP01060001 "LIPID MAPS instance" xref: CiteXplore:14741383 "PubMed citation" is_a: CHEBI:35786 relationship: has_functional_parent CHEBI:16393 is_a: CHEBI:36700 relationship: is_conjugate_base_of CHEBI:52897 is_a: CHEBI:35284 [Term] id: CHEBI:62490 name: N-acyl-sphingosylphosphocholine alt_id: CHEBI:58216 def: "Any carboxamide derived from sphingosylphosphocholine by acylation of the primary amino group." [] synonym: "N-acylsphingosylphosphocholine" RELATED [ChEBI:] synonym: "N-acyl-sphingosylphosphorylcholine" RELATED [ChEBI:] synonym: "Sphingomyelin" RELATED [KEGG COMPOUND:] synonym: "N-acyl-sphingosylphosphorylcholines" RELATED [ChEBI:] synonym: "N-acyl-sphingosylphosphocholines" RELATED [ChEBI:] synonym: "sphingomyelins" RELATED [ChEBI:] synonym: "C24H48N2O6PR" RELATED FORMULA [ChEBI:] synonym: "C24H48N2O6PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10970788 "PubMed citation" xref: CiteXplore:19443184 "PubMed citation" xref: MetaCyc:Sphingomyelins "MetaCyc" xref: CiteXplore:10951276 "PubMed citation" xref: CiteXplore:12649340 "PubMed citation" xref: CiteXplore:8086039 "PubMed citation" xref: CiteXplore:2187537 "PubMed citation" xref: KEGG COMPOUND:C00550 "KEGG COMPOUND" xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:36700 is_a: CHEBI:37622 relationship: has_functional_parent CHEBI:17689 relationship: is_conjugate_base_of CHEBI:17636 is_a: CHEBI:35284 [Term] id: CHEBI:52897 name: sphingosylphosphocholine acid def: "A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." [] synonym: "2-{[{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "sphingosylphosphocholine" RELATED [ChEBI:] synonym: "sphingosylphosphocholine acid" EXACT [ChEBI:] synonym: "Sphingosyl-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "sphingosylphosphocholine" RELATED [UniProt:] synonym: "Sphing-4-enine-1-phosphocholine" RELATED [LIPID MAPS:] synonym: "C23H50N2O5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03640 "KEGG COMPOUND" is_a: CHEBI:35786 is_a: CHEBI:35267 is_a: CHEBI:36700 relationship: has_functional_parent CHEBI:16393 relationship: is_conjugate_acid_of CHEBI:17689 relationship: is_tautomer_of CHEBI:58906 [Term] id: CHEBI:55394 name: p-nitrophenylphosphocholine alt_id: CHEBI:59133 alt_id: CHEBI:44449 def: "The 4-nitrophenyl ester of choline phosphate." [] synonym: "nitrophenylphosphocholine" RELATED [ChEBI:] synonym: "4-nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "NPPC" RELATED [ChEBI:] synonym: "2-{[hydroxy(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "O-(4-nitrophenylphosphoryl)choline" RELATED [ChEBI:] synonym: "p-nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "4-nitrophenyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphocholine 4-nitrophenyl ester" RELATED [ChEBI:] synonym: "NPCC" RELATED [ChEBI:] synonym: "C11H18N2O6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAIXASFEPQPICN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" xref: PDB:1DL7 "PDB" xref: CiteXplore:6420466 "PubMed citation" xref: CiteXplore:10859335 "PubMed citation" xref: Beilstein:10362092 "Beilstein Registry Number" xref: CiteXplore:6424547 "PubMed citation" is_a: CHEBI:36700 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59317 name: N-acetyl-D-galactosamine-6-phosphocholine def: "A galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position." [] synonym: "GalNAc-ChoP" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-{hydroxy[2-(trimethylazaniumyl)ethoxy]phosphoryl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H28N2O9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGSHXNQBJVLXRV-HENWMNBSSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" is_a: CHEBI:36700 relationship: has_functional_parent CHEBI:28037 is_a: CHEBI:20960 [Term] id: CHEBI:60602 name: 4-diazoniophenylphosphorylcholine def: "A phosphocholine carrying an O-(4-diazoniophenyl) substituent." [] synonym: "para-diazoniophenylphosphorylcholine" RELATED [ChEBI:] synonym: "(2-{[(4-diazoniophenoxy)(hydroxy)phosphoryl]oxy}ethyl)(trimethyl)aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "azophenylphosphorylcholine" RELATED [ChEBI:] synonym: "diazoniophenylphosphorylcholine" RELATED [ChEBI:] synonym: "C11H18N3O4P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O4P/c1-14(2,3)8-9-17-19(15,16)18-11-6-4-10(13-12)5-7-11/h4-7H,8-9H2,1-3H3/q+1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEVTZHDPJUCYQT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:7868912 "PubMed citation" xref: CiteXplore:1010599 "PubMed citation" is_a: CHEBI:53507 is_a: CHEBI:36700 [Term] id: CHEBI:61718 name: p-aminophenylphosphocholine def: "A phosphocholine that is the 4-aminophenyl ester of choline phosphate." [] synonym: "p-Aminophenylphosphorylcholine" RELATED [ChemIDplus:] synonym: "4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminophenylphosphorylcholine" RELATED [ChemIDplus:] synonym: "APPC" RELATED [ChEBI:] synonym: "4-aminophenylphosphocholine" RELATED [ChEBI:] synonym: "4-aminophenyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:] synonym: "PAPPC" RELATED [ChemIDplus:] synonym: "C11H19N2O4P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)Oc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBUYBNIDQXQZSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17331532 "PubMed citation" xref: CiteXplore:6198388 "PubMed citation" xref: CiteXplore:7690204 "PubMed citation" xref: Reaxys:6431113 "Reaxys Registry Number" xref: ChemIDplus:102185-28-4 "CAS Registry Number" is_a: CHEBI:36700 [Term] id: CHEBI:61809 name: 6-(O-phosphocholine)oxyhexanoic acid def: "A phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage." [] synonym: "6-(O-phosphorylcholine)hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "6-(O-phosphorylcholine)hydroxycaproic acid" RELATED [ChEBI:] synonym: "6-(phosphocholine)oxycaproic acid" RELATED [ChEBI:] synonym: "6-phosphocholinehexanoic acid" RELATED [ChEBI:] synonym: "6-(O-phosphocholine)hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "2-({[(5-carboxypentyl)oxy](hydroxy)phosphoryl}oxy)-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H25NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4500517 "Reaxys Registry Number" xref: CiteXplore:9184912 "PubMed citation" is_a: CHEBI:36700 relationship: is_conjugate_acid_of CHEBI:61811 relationship: is_conjugate_acid_of CHEBI:61810 [Term] id: CHEBI:61810 name: 6-(O-phosphocholine)oxyhexanoate def: "An ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid." [] synonym: "6-(O-phosphocholine)hydroxyhexanoate" RELATED [ChEBI:] synonym: "6-(O-phosphorylcholine)hydroxyhexanoate betaine" RELATED [ChEBI:] synonym: "6-hydroxy-2,2-dimethyl-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(O-phosphorylcholine)oxycaproate" RELATED [ChEBI:] synonym: "C11H24NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9184912 "PubMed citation" is_a: CHEBI:35284 is_a: CHEBI:36700 relationship: is_tautomer_of CHEBI:61811 relationship: is_conjugate_base_of CHEBI:61809 relationship: is_conjugate_acid_of CHEBI:61812 [Term] id: CHEBI:61811 name: 6-(O-phosphocholine)oxyhexanoic acid betaine def: "An ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid." [] synonym: "6-(O-phosphorylcholine)hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "5-carboxypentyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:] synonym: "5-carboxypentyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(phosphocholine)oxycaproic acid" RELATED [ChEBI:] synonym: "C11H24NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9184912 "PubMed citation" is_a: CHEBI:35284 is_a: CHEBI:36700 relationship: is_tautomer_of CHEBI:61810 relationship: is_conjugate_base_of CHEBI:61809 relationship: is_conjugate_acid_of CHEBI:61812 [Term] id: CHEBI:17636 name: sphingomyelin d18:1 alt_id: CHEBI:15101 alt_id: CHEBI:26740 alt_id: CHEBI:9223 def: "Any of a class of phospholipids in which the amino group of sphingosine is in amide linkage with one of several fatty acids, while the terminal hydroxy group of sphingosine is esterified to phosphorylcholine." [] synonym: "ceramide phosphocholine" RELATED [ChEBI:] synonym: "N-acyl-4-sphingenyl-1-O-phosphorylcholines" RELATED [ChEBI:] synonym: "sphingomyelins" RELATED [ChEBI:] synonym: "Sphingomyelin" RELATED [KEGG COMPOUND:] synonym: "C24H49N2O6PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:C00550 "KEGG COMPOUND" is_a: CHEBI:35786 is_a: CHEBI:23217 is_a: CHEBI:17761 relationship: is_conjugate_acid_of CHEBI:62490 [Term] id: CHEBI:64485 name: N-(pentadecanoyl)-sphing-4-enine-1-phosphocholine is_a: CHEBI:17636 relationship: has_role CHEBI:26619 is_a: CHEBI:64585 [Term] id: CHEBI:64486 name: N-(tetradecanoyl)-sphing-4-enine-1-phosphocholine is_a: CHEBI:17636 relationship: has_role CHEBI:26619 is_a: CHEBI:64586 [Term] id: CHEBI:64487 name: N-(9Z-hexadecenoyl)-sphing-4-enine-1-phosphocholine is_a: CHEBI:17636 relationship: has_role CHEBI:26619 is_a: CHEBI:64587 [Term] id: CHEBI:38322 name: oxotremorine M def: "A quaternary ammonium ion that has formula C11H19N2O." [] synonym: "N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxotremorine-M" RELATED [ChEBI:] synonym: "C11H19N2O" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC#CCN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CANZROMYQDHYHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:168251 "ChEMBL COMPOUND" xref: ChemIDplus:63939-65-1 "CAS Registry Number" xref: Beilstein:1532398 "Beilstein Registry Number" relationship: has_role CHEBI:38325 is_a: CHEBI:35267 is_a: CHEBI:38275 [Term] id: CHEBI:1941 name: 4-(trimethylammonio)butanoic acid def: "A quaternary ammonium ion that has formula C7H16NO2." [] synonym: "3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Trimethylammoniobutanoate" RELATED [KEGG COMPOUND:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01181 "KEGG COMPOUND" xref: Beilstein:1765273 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:16244 relationship: has_functional_parent CHEBI:16865 is_a: CHEBI:35267 [Term] id: CHEBI:61517 name: gamma-butyrobetainyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid." [] synonym: "gamma-butyrobetainyl-coenzyme A" RELATED [ChEBI:] synonym: "4-trimethylammoniobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4-trimethylammoniobutanoyl-CoA" RELATED [ChEBI:] synonym: "C28H50N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMRRBGWSPTAEJ-SVHODSNWSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:11551212 "PubMed citation" xref: CiteXplore:11409545 "PubMed citation" xref: Patent:WO0024919 "Patent" xref: CiteXplore:10978161 "PubMed citation" xref: CiteXplore:15731894 "PubMed citation" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:1941 relationship: is_conjugate_acid_of CHEBI:61513 is_a: CHEBI:35267 [Term] id: CHEBI:48867 name: 4-(trimethylammonio)but-2-enoic acid def: "A quaternary ammonium ion that has formula C7H14NO2." [] synonym: "3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C[N+](C)(C)C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 relationship: is_conjugate_acid_of CHEBI:11946 [Term] id: CHEBI:1774 name: (E)-4-(trimethylammonio)but-2-enoic acid def: "A 4-(trimethylammonio)but-2-enoic acid that has formula C7H14NO2." [] synonym: "(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Trimethylammonio)but-2-enoate" RELATED [KEGG COMPOUND:] synonym: "C7H14NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04114 "KEGG COMPOUND" xref: Beilstein:1764693 "Beilstein Registry Number" is_a: CHEBI:48867 relationship: is_conjugate_acid_of CHEBI:17237 [Term] id: CHEBI:61123 name: (E)-4-(trimethylammonio)but-2-enoyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid." [] synonym: "crotonobetainyl-coenzyme A" RELATED [ChEBI:] synonym: "crotonobetainyl-CoA" RELATED [ChEBI:] synonym: "(E)-4-(trimethylammonio)but-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "C28H48N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAUPBDVHJXXZGW-HXPULJKESA-O" RELATED InChIKey [ChEBI:] xref: Patent:DE10032076 "Patent" xref: CiteXplore:11551212 "PubMed citation" xref: CiteXplore:11409545 "PubMed citation" xref: CiteXplore:10978161 "PubMed citation" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:1774 relationship: is_conjugate_acid_of CHEBI:60933 [Term] id: CHEBI:6804 name: methacholine def: "Charged quarternary amine. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis." [] synonym: "Acetyl-beta-methylcholine" RELATED [KEGG COMPOUND:] synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "MCh" RELATED [ChEBI:] synonym: "Acetylmethylcholine" RELATED [ChemIDplus:] synonym: "Methacholine" EXACT [KEGG COMPOUND:] synonym: "C8H18NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-92-5 "CAS Registry Number" xref: Wikipedia:Methacholine "Wikipedia" xref: Beilstein:1769932 "Beilstein Registry Number" xref: KEGG COMPOUND:55-92-5 "CAS Registry Number" xref: CiteXplore:18775882 "PubMed citation" xref: KEGG COMPOUND:C07471 "KEGG COMPOUND" xref: ChEMBL:199320 "ChEMBL COMPOUND" relationship: has_role CHEBI:38325 relationship: has_role CHEBI:50141 is_a: CHEBI:35267 is_a: CHEBI:47622 relationship: has_role CHEBI:53000 [Term] id: CHEBI:41934 name: decamethonium alt_id: CHEBI:4346 alt_id: CHEBI:41930 def: "A depolarising muscle relaxant whose structure comprises a decane 1,10-diamine core in which each amino group carries three methyl substituents." [] synonym: "decamethylenebis(trimethylammonium)" RELATED [ChemIDplus:] synonym: "N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium" RELATED [ChemIDplus:] synonym: "Decamethonium" EXACT [KEGG COMPOUND:] synonym: "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "DECAMETHONIUM ION" RELATED [PDBeChem:] synonym: "C16H38N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:303048 "ChEMBL COMPOUND" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C11733 "KEGG COMPOUND" xref: KEGG COMPOUND:156-74-1 "CAS Registry Number" xref: ChemIDplus:156-74-1 "CAS Registry Number" xref: ChemIDplus:1774794 "Beilstein Registry Number" xref: PDBeChem:DME "PDBeChem" is_a: CHEBI:35267 relationship: has_parent_hydride CHEBI:41808 [Term] id: CHEBI:9701 name: tridihexethyl def: "A tertiary alcohol that has formula C21H36NO." [] synonym: "Tridihexethyl" EXACT [KEGG COMPOUND:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Propethonum" RELATED [ChemIDplus:] synonym: "C21H36NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775305 "ChEMBL COMPOUND" xref: ChemIDplus:60-49-1 "CAS Registry Number" xref: Wikipedia:Tridihexethyl "Wikipedia" xref: KEGG COMPOUND:C07861 "KEGG COMPOUND" xref: DrugBank:DB00505 "DrugBank" xref: Beilstein:3911680 "Beilstein Registry Number" is_a: CHEBI:26878 is_a: CHEBI:35267 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:48876 [Term] id: CHEBI:3424 name: carnitinium def: "A 3-hydroxy monocarboxylic acid that has formula C7H16NO3." [] synonym: "3-hydroxy-4-(trimethylammonio)butanoic acid" RELATED [ChEBI:] synonym: "Carnitine" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00487 "KEGG COMPOUND" xref: ChEMBL:1143649 "ChEMBL COMPOUND" xref: KEGG COMPOUND:461-06-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16080 relationship: is_conjugate_acid_of CHEBI:17126 is_a: CHEBI:35969 is_a: CHEBI:35267 [Term] id: CHEBI:39547 name: (R)-carnitinium def: "A carnitinium that has formula C7H16NO3." [] synonym: "CARNITINE" RELATED [PDBeChem:] synonym: "(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:152 "PDBeChem" xref: ChEMBL:792006 "ChEMBL COMPOUND" is_a: CHEBI:3424 relationship: is_conjugate_acid_of CHEBI:16347 relationship: is_enantiomer_of CHEBI:51453 [Term] id: CHEBI:15960 name: O-acetylcarnitinium alt_id: CHEBI:21936 alt_id: CHEBI:7669 alt_id: CHEBI:12711 def: "A quaternary ammonium ion that has formula C9H18NO4." [] synonym: "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetylcarnitine" RELATED [KEGG COMPOUND:] synonym: "O-Acetyl-L-carnitine" RELATED [KEGG COMPOUND:] synonym: "C9H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:882730 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02571 "KEGG COMPOUND" is_a: CHEBI:35267 relationship: has_functional_parent CHEBI:39547 relationship: is_conjugate_acid_of CHEBI:57589 [Term] id: CHEBI:51453 name: (S)-carnitinium def: "A carnitinium that has formula C7H16NO3." [] synonym: "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIESA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4291981 "Beilstein Registry Number" is_a: CHEBI:3424 relationship: is_enantiomer_of CHEBI:39547 relationship: is_conjugate_acid_of CHEBI:11060 [Term] id: CHEBI:44394 name: m-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene def: "A quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline." [] synonym: "M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE" RELATED [PDBeChem:] synonym: "N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15F3NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVDBJQLTHWAJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NAF "PDBeChem" is_a: CHEBI:35267 [Term] id: CHEBI:45825 name: tetrabutylammonium def: "A quaternary ammonium ion that has formula C16H36N." [] synonym: "N,N,N-tributylbutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRABUTYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "C16H36N" RELATED FORMULA [ChEBI:] synonym: "CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZLFLBLQUQXARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TBA "PDBeChem" xref: ChEMBL:798546 "ChEMBL COMPOUND" is_a: CHEBI:35267 [Term] id: CHEBI:52850 name: FM 1-43(2+) def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position." [] synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H49N3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZXHSSXTVFTDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:756584 "ChEMBL COMPOUND" is_a: CHEBI:35267 relationship: has_role CHEBI:51217 is_a: CHEBI:50334 is_a: CHEBI:32876 [Term] id: CHEBI:52856 name: FM 4-64(2+) def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position." [] synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H53N3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JGVVSBSPWPPLRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 is_a: CHEBI:50334 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 [Term] id: CHEBI:52863 name: JOJO-1(4+) def: "The tetracation of JOJO-1 dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "JOJO-1 tetracation" RELATED [ChEBI:] synonym: "C47H56N8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OODIVTSMHJGECZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52867 name: LoLo-1(4+) def: "The tetracation of LoLo-1 dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "LoLo-1 tetracation" RELATED [ChEBI:] synonym: "C47H54Br2N8S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H54Br2N8S2/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=GWVCJXATUHGZNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52885 name: Po-Pro-1(2+) def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents." [] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Po-Pro-1 cation" RELATED [ChEBI:] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VXLBFMWXLNAYSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 is_a: CHEBI:52841 is_a: CHEBI:50334 [Term] id: CHEBI:52886 name: Po-Pro-3(2+) def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end." [] synonym: "Po-Pro-3 cation" RELATED [ChEBI:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4/h5-7,9-14,16-17H,8,15,18H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRNFZNDMEONWJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 is_a: CHEBI:52841 is_a: CHEBI:35267 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 [Term] id: CHEBI:52887 name: PoPo-1(4+) def: "The tetracation of PoPo-1 dye." [] synonym: "PoPo-1 cation" RELATED [ChEBI:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54N6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLFSBGOOTKQELE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 is_a: CHEBI:52841 is_a: CHEBI:50334 [Term] id: CHEBI:52888 name: PoPo-3(4+) def: "The tetracation of PoPo-1 dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "PoPo-3 cation" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58N6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SLTZZOSPGYEHBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 is_a: CHEBI:52841 is_a: CHEBI:35267 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 [Term] id: CHEBI:51246 name: propidium alt_id: CHEBI:45031 alt_id: CHEBI:51242 def: "A phenanthridine that has formula C27H34N4." [] synonym: "3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM" RELATED [PDBeChem:] synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H34N4" RELATED FORMULA [ChEBI:] synonym: "CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDWVWKDAWBGPDN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:291875 "ChEMBL COMPOUND" xref: PDBeChem:PRM "PDBeChem" xref: Beilstein:3729792 "Beilstein Registry Number" xref: ChemIDplus:36015-30-2 "CAS Registry Number" relationship: has_role CHEBI:24853 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 is_a: CHEBI:51245 [Term] id: CHEBI:52929 name: ToTo-1(4+) def: "The tetracation of ToTo-1 dye." [] synonym: "ToTo-1 tetracation" RELATED [ChEBI:] synonym: "ToTo-1 cation" RELATED [ChEBI:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H58N6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RUIOCPBCVXVVMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52837 relationship: has_role CHEBI:51217 is_a: CHEBI:52838 is_a: CHEBI:37960 is_a: CHEBI:35267 [Term] id: CHEBI:52936 name: Yo-Pro-1(2+) def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Yo-Pro-1 dication" RELATED [ChEBI:] synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Yo-Pro-1 cation" RELATED [ChEBI:] synonym: "C24H29N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWBLAOWJYNNBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 is_a: CHEBI:52841 is_a: CHEBI:52837 [Term] id: CHEBI:52946 name: Yo-Pro-3(2+) def: "An unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "Yo-Pro-3 dication" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Yo-Pro-3 cation" RELATED [ChEBI:] synonym: "C26H31N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYYUKBHTPHYQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52837 is_a: CHEBI:52841 is_a: CHEBI:35267 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 [Term] id: CHEBI:52947 name: YoYo-1(4+) def: "The tetracation of YoYo-1 dye." [] synonym: "YoYo-1 cation" RELATED [ChEBI:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "YoYo-1 tetracation" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H58N6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBLAWIIVRQTOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:35267 is_a: CHEBI:52841 is_a: CHEBI:52837 [Term] id: CHEBI:9939 name: vecuronium def: "A 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents." [] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17667569 "PubMed citation" xref: Beilstein:7173466 "Beilstein Registry Number" xref: Wikipedia:Vecuronium_Bromide "Wikipedia" xref: KEGG COMPOUND:C07553 "KEGG COMPOUND" xref: DrugBank:DB01339 "DrugBank" xref: ChEMBL:775170 "ChEMBL COMPOUND" xref: ChemIDplus:86029-43-8 "CAS Registry Number" is_a: CHEBI:35509 relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:35267 is_a: CHEBI:36835 relationship: has_role CHEBI:48878 relationship: has_role CHEBI:51372 [Term] id: CHEBI:8884 name: rocuronium alt_id: CHEBI:340257 def: "A 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." [] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H53N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00728 "DrugBank" xref: CiteXplore:17667569 "PubMed citation" xref: Wikipedia:Rocuronium "Wikipedia" xref: KEGG COMPOUND:143558-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C07556 "KEGG COMPOUND" xref: ChemIDplus:143558-00-3 "CAS Registry Number" xref: ChEMBL:775195 "ChEMBL COMPOUND" xref: Beilstein:7155288 "Beilstein Registry Number" xref: ChEMBL:11123992 "PubMed citation" is_a: CHEBI:35509 is_a: CHEBI:36835 relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:35267 relationship: has_role CHEBI:51372 [Term] id: CHEBI:39561 name: cetyltrimethylammonium ion def: "A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups." [] synonym: "Hexadecyltrimethylammonium" RELATED [ChemIDplus:] synonym: "Cetyltrimethylammonium cation" RELATED [ChemIDplus:] synonym: "Trimethylhexadecylammonium" RELATED [ChemIDplus:] synonym: "cetyltrimethylammonium" RELATED [ChEBI:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium" RELATED [ChemIDplus:] synonym: "Cetrimonium" RELATED [ChemIDplus:] synonym: "Hexadecyltrimethylammonium ion" RELATED [ChemIDplus:] synonym: "trimethylhexadecylammonium ion" RELATED [ChEBI:] synonym: "CETYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] synonym: "N,N,N-trimethylhexadecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H42N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGQACBPNDBWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:757555 "ChEMBL COMPOUND" xref: PDBeChem:16A "PDBeChem" xref: ChemIDplus:6899-10-1 "CAS Registry Number" xref: Beilstein:1772803 "Beilstein Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:2627 name: ambenonium def: "A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens." [] synonym: "Ambenonium Base" RELATED [ChemIDplus:] synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]" EXACT IUPAC_NAME [IUPAC:] synonym: "Ambenonum" RELATED [ChemIDplus:] synonym: "Ambenonium" EXACT [KEGG COMPOUND:] synonym: "C28H42Cl2N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7648-98-8 "CAS Registry Number" xref: Beilstein:4168740 "Beilstein Registry Number" xref: KEGG COMPOUND:C07773 "KEGG COMPOUND" xref: ChEMBL:590064 "ChEMBL COMPOUND" xref: ChemIDplus:7648-98-8 "CAS Registry Number" xref: Wikipedia:Ambenonium "Wikipedia" is_a: CHEBI:35267 is_a: CHEBI:36683 relationship: has_role CHEBI:37733 [Term] id: CHEBI:55319 name: tetrapropylammonium def: "A quarternary ammonium cation with four propyl substituents around the central nitrogen." [] synonym: "N,N,N-tripropyl-1-propanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrapropylamine" RELATED [ChemIDplus:] synonym: "C12H28N" RELATED FORMULA [ChEBI:] synonym: "CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSBSFAARYOCBHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13010-31-6 "CAS Registry Number" xref: Beilstein:1748523 "Beilstein Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:271685 name: ethyltrimethylammonium def: "A quarternary ammonium cation having one ethyl and three methyl substituents around the central nitrogen." [] synonym: "TMEA" RELATED [ChEBI:] synonym: "ethyltrimethylammonium ion" RELATED [ChEBI:] synonym: "ethyltrimethylammonium" EXACT [ChEBI:] synonym: "Ethyltrimethylammonium" EXACT [ChemIDplus:] synonym: "Trimethylethylammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyltrimethylammonium cation" RELATED [ChEBI:] synonym: "C5H14N" RELATED FORMULA [ChEBI:] synonym: "CC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMFVLRTMZWACQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:15149650 "PubMed citation" xref: Beilstein:1733271 "Beilstein Registry Number" xref: ChemIDplus:15302-88-2 "CAS Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:55321 name: octyltrimethylammonium ion def: "A quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen." [] synonym: "octyltrimethylammonium cation" RELATED [ChEBI:] synonym: "Trimethyloctylammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyloctan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-trimethyl-1-octanaminium" RELATED [ChemIDplus:] synonym: "octyltrimethylammonium" RELATED [ChEBI:] synonym: "C11H26N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTKPDYSCAPSXIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:754929 "ChEMBL COMPOUND" xref: ChemIDplus:15461-38-8 "CAS Registry Number" xref: Beilstein:1744608 "Beilstein Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:55325 name: decyltrimethylammonium ion def: "A quarternary ammonium cation having one decyl and three methyl substituents around the central nitrogen." [] synonym: "N,N,N-trimethyldecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-trimethyl-1-decanaminium" RELATED [ChemIDplus:] synonym: "Decyltrimethylammonium" RELATED [ChemIDplus:] synonym: "Trimethyldecylammonium" RELATED [ChemIDplus:] synonym: "C13H30N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKMJXTWHATWGNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1750082 "Beilstein Registry Number" xref: ChemIDplus:15053-09-5 "CAS Registry Number" xref: ChEMBL:754251 "ChEMBL COMPOUND" is_a: CHEBI:35267 [Term] id: CHEBI:2914 name: atracurium alt_id: CHEBI:406485 alt_id: CHEBI:340391 def: "A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups." [] synonym: "Atracurium" EXACT [KEGG COMPOUND:] synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "ATRACURIUM" EXACT [ChEMBL:] synonym: "1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium" RELATED [ChEMBL:] synonym: "C53H72N2O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00732 "DrugBank" xref: KEGG COMPOUND:64228-79-1 "CAS Registry Number" xref: Beilstein:1523633 "Beilstein Registry Number" xref: DrugBank:64228-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C07548 "KEGG COMPOUND" xref: Wikipedia:Atracurium "Wikipedia" xref: ChemIDplus:64228-79-1 "CAS Registry Number" xref: ChEMBL:15225721 "PubMed citation" xref: ChEMBL:11123992 "PubMed citation" is_a: CHEBI:35267 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48878 is_a: CHEBI:51307 [Term] id: CHEBI:59068 name: penotonium cation def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." [] synonym: "penotonium ion" RELATED [ChEBI:] synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H32NO2" RELATED FORMULA [ChEBI:] synonym: "CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32NO2/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22H,4-6,17-19H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVDHXXNKOQAGFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 [Term] id: CHEBI:3172 name: bretylium def: "A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." [] synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium" RELATED [ChEBI:] synonym: "(2-bromobenzyl)ethyldimethylaminium" RELATED [ChEBI:] synonym: "N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium" RELATED [ChEBI:] synonym: "C11H17BrN" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01158 "DrugBank" xref: ChemIDplus:59-41-6 "CAS Registry Number" xref: KEGG COMPOUND:C06855 "KEGG COMPOUND" xref: KEGG COMPOUND:59-41-6 "CAS Registry Number" xref: ChEMBL:773030 "ChEMBL COMPOUND" xref: Wikipedia:Bretylium "Wikipedia" xref: Beilstein:4135284 "Beilstein Registry Number" is_a: CHEBI:35267 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3084 name: bethanechol alt_id: CHEBI:506520 def: "The carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention." [] synonym: "amidopropyldimethylbetaine" RELATED [ChemIDplus:] synonym: "carbamoyl-beta-methylcholine" RELATED [ChemIDplus:] synonym: "(2-hydroxypropyl)trimethylammonium carbamate" RELATED [ChemIDplus:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamyl-beta-methylcholine" RELATED [ChemIDplus:] synonym: "Bethanechol" EXACT [KEGG COMPOUND:] synonym: "2-carbamoyloxypropyl-trimethylazanium" RELATED [DrugBank:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" RELATED [ChEMBL:] synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:674-38-4 "CAS Registry Number" xref: DrugBank:DB01019 "DrugBank" xref: ChemIDplus:674-38-4 "CAS Registry Number" xref: Beilstein:1773706 "Beilstein Registry Number" xref: KEGG COMPOUND:C06850 "KEGG COMPOUND" xref: ChEMBL:17889543 "PubMed citation" is_a: CHEBI:35267 is_a: CHEBI:23003 relationship: has_role CHEBI:38325 [Term] id: CHEBI:59260 name: (R)-bethanechol def: "The (R)-enantiomer of bethanechol." [] synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-carbamoyl-beta-methylcholine" RELATED [ChEBI:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUPCNDJBJXXRF-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:6890835 "Beilstein Registry Number" xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3084 relationship: is_enantiomer_of CHEBI:59261 [Term] id: CHEBI:59261 name: (S)-bethanechol def: "The (S)-enantiomer of bethanechol." [] synonym: "(S)-carbamoyl-beta-methylcholine" RELATED [ChEBI:] synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUPCNDJBJXXRF-LURJTMIESA-O" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" xref: Beilstein:6890834 "Beilstein Registry Number" xref: ChEMBL:877974 "ChEMBL COMPOUND" is_a: CHEBI:3084 relationship: is_enantiomer_of CHEBI:59260 [Term] id: CHEBI:44470 name: N,N,N-trimethyl-N-(4-oxopentyl)ammonium alt_id: CHEBI:41468 alt_id: CHEBI:327279 alt_id: CHEBI:44467 def: "A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl." [] synonym: "5-Trimethylammonio-2-pentanone" RELATED [ChemIDplus:] synonym: "KPTMA" RELATED [ChemIDplus:] synonym: "Trimethyl(4-oxopentyl)ammonium" RELATED [ChemIDplus:] synonym: "5-Tmap" RELATED [ChemIDplus:] synonym: "Ketopentyltrimethylammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyl-4-oxopentan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM" RELATED [PDBeChem:] synonym: "Trimethyl-(4-oxo-pentyl)-ammonium" RELATED [ChEMBL:] synonym: "C8H18NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCYTFTWLWVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25351-37-5 "CAS Registry Number" xref: PDBeChem:CHH "PDBeChem" is_a: CHEBI:35267 [Term] id: CHEBI:3743 name: clidinium alt_id: CHEBI:126351 def: "The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." [] synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-1-methylquinuclidinium benzilate ester" RELATED [ChemIDplus:] synonym: "Clidinium" EXACT [KEGG COMPOUND:] synonym: "N-methyl quinuclidinyl benzilate" RELATED [ChemIDplus:] synonym: "3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane" RELATED [ChEMBL:] synonym: "CLIDINIUM" EXACT [ChEMBL:] synonym: "C22H26NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07853 "KEGG COMPOUND" xref: ChemIDplus:7020-55-5 "CAS Registry Number" xref: KEGG COMPOUND:7020-55-5 "CAS Registry Number" xref: Beilstein:8798002 "Beilstein Registry Number" xref: DrugBank:DB00771 "DrugBank" is_a: CHEBI:35267 is_a: CHEBI:33308 is_a: CHEBI:25697 relationship: has_functional_parent CHEBI:39414 relationship: has_functional_parent CHEBI:115239 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:38070 [Term] id: CHEBI:59719 name: demarcarium def: "The bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane." [] synonym: "3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H52N4O4" RELATED FORMULA [ChEBI:] synonym: "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZVPVOZTJJMNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3789785 "Reaxys Registry Number" xref: ChEMBL:775180 "ChEMBL COMPOUND" xref: Beilstein:3789785 "Beilstein Registry Number" is_a: CHEBI:35267 is_a: CHEBI:23003 [Term] id: CHEBI:57580 name: diphthamide zwitterion def: "A zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group." [] synonym: "(2S)-3-{2-[(3R)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-4-yl}-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOOBQHKMWYGHCE-VHSXEESVSA-O" RELATED InChIKey [ChEBI:] xref: Wikipedia:Diphthamide "Wikipedia" is_a: CHEBI:35267 relationship: is_tautomer_of CHEBI:15949 [Term] id: CHEBI:4706 name: doxacurium def: "A mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium], all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, the chloride salt is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care." [] synonym: "Doxacurium" EXACT [KEGG COMPOUND:] synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:] synonym: "C56H78N2O16" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C07549 "KEGG COMPOUND" is_a: CHEBI:35267 relationship: has_part CHEBI:59818 relationship: has_part CHEBI:59820 relationship: has_part CHEBI:59822 relationship: has_role CHEBI:51371 is_a: CHEBI:51307 [Term] id: CHEBI:59818 name: meso-doxacurium def: "The (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings." [] synonym: "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,1'S,2'R)-doxacurium" RELATED [ChEBI:] synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+" RELATED InChI [ChEBI:] synonym: "InChIKey=GBLRQXKSCRCLBZ-IYQFLEDGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 is_a: CHEBI:51307 [Term] id: CHEBI:59820 name: (1R,2S,1'R,2'S)-doxacurium def: "The (1R,2S,1'R,2'S)-diastereoisomer of doxacurium." [] synonym: "(1R,2S,1'R,2'S)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:] synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBLRQXKSCRCLBZ-YVQAASCFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 relationship: is_enantiomer_of CHEBI:59822 is_a: CHEBI:51307 [Term] id: CHEBI:59822 name: (1S,2R,1'S,2'R)-doxacurium def: "The (1S,2R,1'S,2'R)-diastereoisomer of doxacurium." [] synonym: "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:] synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBLRQXKSCRCLBZ-AJSYEDJNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 relationship: is_enantiomer_of CHEBI:59820 is_a: CHEBI:51307 [Term] id: CHEBI:251408 name: edrophonium alt_id: CHEBI:4758 alt_id: CHEBI:42376 def: "N-Ethyl-N,N-dimethylanilinium in which on of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals." [] synonym: "(3-hydroxyphenyl)dimethylethylammonium" RELATED [ChEBI:] synonym: "edrophonium" EXACT [ChEMBL:] synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium" RELATED [ChEBI:] synonym: "3-hydroxy-N,N-dimethyl-N-ethylanilinium" RELATED [ChEBI:] synonym: "EDROPHONIUM" EXACT [ChEMBL:] synonym: "Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium" RELATED [ChEMBL:] synonym: "Edrophonium" EXACT [KEGG COMPOUND:] synonym: "EDROPHONIUM ION" RELATED [PDBeChem:] synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium" RELATED [PDBeChem:] synonym: "C10H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](C)(C)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3905622 "Beilstein Registry Number" xref: ChemIDplus:312-48-1 "CAS Registry Number" xref: DrugBank:DB01010 "DrugBank" xref: CiteXplore:7488499 "PubMed citation" xref: KEGG COMPOUND:312-48-1 "CAS Registry Number" xref: KEGG COMPOUND:C06976 "KEGG COMPOUND" xref: PDBeChem:EDR "PDBeChem" is_a: CHEBI:35267 is_a: CHEBI:33853 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:50247 [Term] id: CHEBI:5956 name: ipratropium def: "A propanoate ester that has formula C20H30NO3." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "Ipratropium" EXACT [KEGG COMPOUND:] synonym: "C20H30NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+" RELATED InChI [ChEBI:] synonym: "InChIKey=OEXHQOGQTVQTAT-JRNQLAHRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5881723 "Beilstein Registry Number" xref: Beilstein:10733804 "Beilstein Registry Number" xref: KEGG COMPOUND:60205-81-4 "CAS Registry Number" xref: ChemIDplus:60205-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07052 "KEGG COMPOUND" is_a: CHEBI:36243 is_a: CHEBI:37332 is_a: CHEBI:35267 [Term] id: CHEBI:60567 name: p-azophenyltrimethylammonium def: "An azobenzene derivative carrying two para-trimethylammonium substituents." [] synonym: "4,4'-azobis(N,N,N-trimethylbenzenaminium)" RELATED [ChemIDplus:] synonym: "4-Azobenzenetrimethylammonium" RELATED [ChemIDplus:] synonym: "TMA" RELATED [ChEBI:] synonym: "p-Azobenzenetrimethylammonium" RELATED [ChemIDplus:] synonym: "4,4'-(E)-diazene-1,2-diylbis(N,N,N-trimethylanilinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)c1ccc(cc1)\\N=N\\c1ccc(cc1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N4/c1-21(2,3)17-11-7-15(8-12-17)19-20-16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3/q+2/b20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=KSOCVFUBQIXVDC-FMQUCBEESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21704-61-0 "CAS Registry Number" xref: CiteXplore:7868912 "PubMed citation" is_a: CHEBI:35267 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:60610 name: 4-(trimethylammonium)benzenediazonium def: "An aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another." [] synonym: "4-(trimethylammonium)benzenediazonium dication" RELATED [ChEBI:] synonym: "azophenyltrimethylammonium" RELATED [ChEBI:] synonym: "TMA" RELATED [ChEBI:] synonym: "4-(trimethylammonium)benzenediazonium ion" RELATED [ChEBI:] synonym: "(4-diazoniophenyl)(trimethyl)aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-diazoniophenyl)(trimethyl)ammonium" RELATED [ChEBI:] synonym: "C9H13N3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3/c1-12(2,3)9-6-4-8(11-10)5-7-9/h4-7H,1-3H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZIAFPYRMWMCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1842061 "Reaxys Registry Number" xref: CiteXplore:7868912 "PubMed citation" is_a: CHEBI:53507 is_a: CHEBI:35267 [Term] id: CHEBI:7347 name: 2-trimethylaminoethylphosphonic acid def: "A quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen." [] synonym: "N,N,N-trimethyl-2-phosphonoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-trimethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:] synonym: "C5H15NO3P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCANKBLUHKRQLL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06459 "KEGG COMPOUND" xref: Reaxys:1776920 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:35267 [Term] id: CHEBI:444 name: (S)-cis-N-methylstylopine def: "A berberine alkaloid that has formula C20H20NO4." [] synonym: "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cis-N-methylstylopine" EXACT [KEGG COMPOUND:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBUUKFRQPCPYPW-KKSFZXQISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4723082 "Beilstein Registry Number" xref: KEGG COMPOUND:C06163 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18285 is_a: CHEBI:35267 is_a: CHEBI:24532 is_a: CHEBI:22754 [Term] id: CHEBI:16512 name: (S)-N-methylcanadine alt_id: CHEBI:12414 alt_id: CHEBI:18767 alt_id: CHEBI:15869 alt_id: CHEBI:429 def: "A quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent." [] synonym: "(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-methylcanadine" EXACT [ChEBI:] synonym: "(S)-N-Methylcanadine" EXACT [KEGG COMPOUND:] synonym: "C21H24NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-LBOXEOMUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4160644 "Reaxys Registry Number" xref: CiteXplore:12357384 "PubMed citation" xref: Beilstein:4160644 "Beilstein Registry Number" xref: KEGG COMPOUND:C02915 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16592 is_a: CHEBI:35267 [Term] id: CHEBI:50540 name: (S)-cis-N-methylcanadine def: "A (S)-N-methylcanadine that has formula C21H24NO4." [] synonym: "(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-JTSKRJEESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4239338 "Beilstein Registry Number" is_a: CHEBI:16512 [Term] id: CHEBI:50541 name: (S)-trans-N-methylcanadine def: "A (S)-N-methylcanadine that has formula C21H24NO4." [] synonym: "(7R,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-HTAPYJJXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4239337 "Beilstein Registry Number" is_a: CHEBI:16512 [Term] id: CHEBI:50538 name: N-methyl-alpha-berbine def: "A quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine." [] synonym: "(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXEKXCPIKGSIDD-OYKVQYDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6146911 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:50400 is_a: CHEBI:35267 [Term] id: CHEBI:50537 name: cis-N-methyl-alpha-berbine alt_id: CHEBI:12806 alt_id: CHEBI:23304 alt_id: CHEBI:10485 def: "A N-methyl-alpha-berbine that has formula C18H20N." [] synonym: "(7S,13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [UniProt:] synonym: "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "C18H20N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXEKXCPIKGSIDD-OALUTQOASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05318 "KEGG COMPOUND" is_a: CHEBI:50538 [Term] id: CHEBI:48284 name: azaniumyl group synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonio" RELATED [IUPAC:] synonym: "-NH3(+)" RELATED [IUPAC:] synonym: "H3N(+)-" RELATED [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28938 is_a: CHEBI:64770 [Term] id: CHEBI:48320 name: adamantan-1-aminium def: "An adamantane that has formula C10H18N." [] synonym: "adamantan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:601974 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:40519 relationship: is_conjugate_acid_of CHEBI:2618 is_a: CHEBI:35274 is_a: CHEBI:51339 [Term] id: CHEBI:51345 name: benzathine(2+) def: "An ammonium ion that has formula C16H22N2." [] synonym: "N,N'-dibenzylethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22N2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] xref: Gmelin:1918654 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:51346 [Term] id: CHEBI:51346 name: benzathine(1+) def: "An ammonium ion that has formula C16H21N2." [] synonym: "N-benzyl-2-(benzylamino)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N2" RELATED FORMULA [ChEBI:] synonym: "[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_base_of CHEBI:51345 relationship: is_conjugate_acid_of CHEBI:51344 [Term] id: CHEBI:52149 name: benethamine(1+) def: "An ammonium ion that has formula C15H18N." [] synonym: "N-benzyl-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18N" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 [Term] id: CHEBI:52170 name: hydrabamine(1+) def: "An ammonium ion that has formula C42H65N2." [] synonym: "N-{2-[abieta-8(14),9(11),12-trien-18-ylamino]ethyl}abieta-8(14),9(11),12-trien-18-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H65N2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:52166 relationship: is_conjugate_base_of CHEBI:52171 [Term] id: CHEBI:52171 name: hydrabamine(2+) def: "An ammonium ion that has formula C42H66N2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H66N2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+2/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:52170 [Term] id: CHEBI:45791 name: triethylammonium ion def: "An organoammonium cation having three ethyl substituents on the nitrogen atom." [] synonym: "TEAH" RELATED [ChemIDplus:] synonym: "TRIETHYLAMMONIUM ION" EXACT [PDBeChem:] synonym: "Triethylammonium cation" RELATED [ChemIDplus:] synonym: "N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16N" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:TEA "PDBeChem" xref: Gmelin:26284 "Gmelin Registry Number" xref: Beilstein:10775110 "Beilstein Registry Number" xref: ChemIDplus:17440-81-2 "CAS Registry Number" is_a: CHEBI:35274 [Term] id: CHEBI:52843 name: ethidium homodimer tetracation def: "The cationic form of ethidium homodimer." [] synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H48N8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4" RELATED InChI [ChEBI:] synonym: "InChIKey=GATXRFOTZQOPDG-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42478 [Term] id: CHEBI:58855 name: secondary aliphatic ammonium ion def: "A secondary aliphatic amine protonated on nitrogen." [] synonym: "CH4NR2" RELATED FORMULA [ChEBI:] synonym: "[*]C[NH2+][*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:50981 is_a: CHEBI:35274 [Term] id: CHEBI:58040 name: dimethylaminium def: "An organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3." [] synonym: "dimethylazanium" RELATED [ChEBI:] synonym: "dimethylaminium cation" RELATED [ChEBI:] synonym: "N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:DIMETHYLAMINE "MetaCyc" relationship: is_conjugate_acid_of CHEBI:17170 is_a: CHEBI:25697 is_a: CHEBI:58855 [Term] id: CHEBI:57921 name: N(3')-acetyl-2-deoxystreptamine antibiotic(1+) def: "Cationic compound arising from protonation of an N(3')-acetyl-2-deoxystreptamine antibiotic." [] synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cations" RELATED [ChEBI:] synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cation" RELATED [ChEBI:] synonym: "C8H15N2O4R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16844 [Term] id: CHEBI:58001 name: primary aliphatic ammonium ion def: "The conjugate acid of a primary aliphatic amine." [] synonym: "primary aliphatic ammonium ions" RELATED [ChEBI:] synonym: "primary aliphatic ammonium cation" RELATED [ChEBI:] synonym: "primary aliphatic ammonium cations" RELATED [ChEBI:] synonym: "CH5NR" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17062 is_a: CHEBI:35274 [Term] id: CHEBI:57603 name: ethanolaminium(1+) def: "The conjugate acid of ethanolamine arising from protonation of the primary amino function." [] synonym: "ethanolamine" RELATED [UniProt:] synonym: "2-hydroxyethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanolaminium cation" RELATED [ChEBI:] synonym: "2-hydroxyethan-1-aminium" RELATED [ChEBI:] synonym: "C2H8NO" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:58001 relationship: is_conjugate_acid_of CHEBI:16000 [Term] id: CHEBI:57601 name: 2-methylpropanaminium def: "The conjugate acid of 2-methylpropanamine." [] synonym: "2-methylpropanaminium cation" RELATED [ChEBI:] synonym: "2-methylpropan-1-aminium" RELATED [ChEBI:] synonym: "C4H12N" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:323419 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:15997 is_a: CHEBI:58001 [Term] id: CHEBI:60822 name: streptothricin F(3+) def: "A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups." [] synonym: "(4S)-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotic S 15-1A tri-cation" RELATED [ChEBI:] synonym: "racemomycin A tri-cation" RELATED [ChEBI:] synonym: "streptothricin VI(3+)" RELATED [ChEBI:] synonym: "streptothricin F tri-cation" RELATED [ChEBI:] synonym: "streptothricin VI tri-cation" RELATED [ChEBI:] synonym: "streptothricin F" RELATED [UniProt:] synonym: "antibiotic S 15-1A(3+)" RELATED [ChEBI:] synonym: "yazumycin A tri-cation" RELATED [ChEBI:] synonym: "yazumycin A(3+)" RELATED [ChEBI:] synonym: "racemomycin A(3+)" RELATED [ChEBI:] synonym: "C19H37N8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-Q" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:60251 is_a: CHEBI:58001 relationship: is_conjugate_acid_of CHEBI:60821 relationship: has_role CHEBI:22582 [Term] id: CHEBI:60829 name: streptothricin D(5+) def: "A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups." [] synonym: "antibiotic OP 2C(5+)" RELATED [ChEBI:] synonym: "racemomycin B(5+)" RELATED [ChEBI:] synonym: "racemomycin B pentacation" RELATED [ChEBI:] synonym: "streptothricin D" RELATED [UniProt:] synonym: "streptothricin D pentacation" RELATED [ChEBI:] synonym: "streptothricin D penta-cation" RELATED [ChEBI:] synonym: "antibiotic OP 2C pentacation" RELATED [ChEBI:] synonym: "racemomycin B penta-cation" RELATED [ChEBI:] synonym: "antibiotic OP 2C penta-cation" RELATED [ChEBI:] synonym: "(4S)-6-{[(4S)-4-ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxohexane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H63N12O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUJTXMVGXDQPNN-OTQKCRDJSA-S" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:60251 is_a: CHEBI:58001 relationship: is_conjugate_acid_of CHEBI:60828 [Term] id: CHEBI:58413 name: (R)-6-hydroxynicotinium def: "An ammonium ion that is the conjugate acid of (R)-6-hydroxynicotine, obtained by protonation of the pyrrolidine nitrogen." [] synonym: "(2R)-2-(6-hydroxypyridin-3-yl)-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC[NH+]1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-SECBINFHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18226 is_a: CHEBI:35274 [Term] id: CHEBI:58432 name: histamium def: "Conjugate acid of histamine protonated on the side-chain nitrogen." [] synonym: "histamium cation" RELATED [ChEBI:] synonym: "2-(1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18295 is_a: CHEBI:35274 is_a: CHEBI:24780 [Term] id: CHEBI:58446 name: 13-hydroxylupaninium def: "Conjugate acid of 13-hydroxylupanine." [] synonym: "(6beta,7alpha,9alpha,13alpha)-13-hydroxyspartein-16-ium-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18328 is_a: CHEBI:35274 [Term] id: CHEBI:58460 name: 13-(2-methylcrotonoyloxy)lupaninium def: "Conjugate acid of 13-(2-methylcrotonoyloxy)lupanine." [] synonym: "(7alpha,9alpha,11beta,13alpha)-2-oxospartein-16-ium-13-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-(2-methylcrotonoyloxy)lupaninium cation" RELATED [ChEBI:] synonym: "C20H31N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAISA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18360 is_a: CHEBI:35274 [Term] id: CHEBI:58463 name: (7S)-salutaridinol(1+) def: "Conjugate acid of (7S)-salutaridinol." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(7S)-salutaridinol cation" RELATED [ChEBI:] synonym: "C19H24NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18373 is_a: CHEBI:35274 [Term] id: CHEBI:58473 name: codeinone(1+) def: "Conjugate acid of codeinone." [] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "codeinone cation" RELATED [ChEBI:] synonym: "C18H20NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18399 is_a: CHEBI:35274 [Term] id: CHEBI:58481 name: (RS)-coclaurinium def: "Conjugate acid of (RS)-coclaurine." [] synonym: "7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:18417 [Term] id: CHEBI:58482 name: (RS)-norcoclaurinium def: "conjugate acid of (RS)-norcoclaurine" [] synonym: "(RS)-norcoclaurinium cation" RELATED [ChEBI:] synonym: "6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:18418 [Term] id: CHEBI:58485 name: 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium def: "An ammonium ion that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3." [] synonym: "methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-inium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29N2O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18430 is_a: CHEBI:35274 [Term] id: CHEBI:58495 name: (2S)-2-carbamoylpyrrolidin-1-ium def: "Conjugate acid of L-prolinamide." [] synonym: "(2S)-2-carbamoylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLJNHYLEOZPXFW-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:21374 is_a: CHEBI:35274 [Term] id: CHEBI:58500 name: 7,8-diaminononanoate cation def: "Conjugate acid of 7,8-diaminononanoic acid." [] synonym: "7,8-diammoniononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C([NH3+])CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:2247 is_a: CHEBI:35274 [Term] id: CHEBI:58530 name: gentamycin C1a(5+) def: "Pentacation of gentamycin C1a." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H44N5O7" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZSA-S" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:27784 is_a: CHEBI:35274 [Term] id: CHEBI:58535 name: N(8)-acetylspermidinium(2+) def: "The dication of N(8)-acetylspermidine." [] synonym: "N-(4-acetamidobutyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H23N3O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:27911 [Term] id: CHEBI:58549 name: kanamycin B(5+) def: "Pentacation of kanamycin B." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-(3-ammonio-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H42N5O10" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLSA-S" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:28098 is_a: CHEBI:35274 [Term] id: CHEBI:58550 name: N(1),N(12)-diacetylsperminium(2+) def: "Dication of N(1),N(12)-diacetylspermine." [] synonym: "N,N'-bis(3-acetamidopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H32N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:28101 is_a: CHEBI:35274 [Term] id: CHEBI:58552 name: N(2')-acetylgentamycin C1a(4+) def: "Tetracation of N(2')-acetylgentamycin C1a." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-ammmonio-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H45N5O8" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGSXXMFPPOROB-JOYMZIHVSA-R" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:28147 [Term] id: CHEBI:58567 name: ajmalinium def: "Conjugate acid of ajmaline." [] synonym: "ajmalan-4-ium-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:28462 is_a: CHEBI:35274 [Term] id: CHEBI:58600 name: N(tele)-methylhistaminium def: "Conjugate acid of N(tele)-methylhistamine." [] synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N3" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc(CC[NH3+])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:29009 is_a: CHEBI:35274 [Term] id: CHEBI:58606 name: synephrinium def: "Conjugate acid of synephrine." [] synonym: "2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:6721609 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:29081 is_a: CHEBI:35274 [Term] id: CHEBI:58609 name: D-2-ammoniohexano-6-lactam def: "Conjugate acid of D-2-aminohexano-6-lactam." [] synonym: "(3R)-2-oxoazepan-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:29090 is_a: CHEBI:35274 [Term] id: CHEBI:58611 name: (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+) def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" [] synonym: "rac-N-tert-butyl-2-hydroxy-3-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:29109 [Term] id: CHEBI:58612 name: (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+) def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one." [] synonym: "N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H26NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:29110 [Term] id: CHEBI:58633 name: L-homoserine lactone(1+) def: "Conjugate acid of L-homoserine lactone." [] synonym: "(3R)-2-oxotetrahydrofuran-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:30655 is_a: CHEBI:35274 [Term] id: CHEBI:57295 name: (-)-ephedrinium def: "Conjugate acid of (-)-ephedrine." [] synonym: "(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16NO" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4921787 "Beilstein Registry Number" xref: Gmelin:2740959 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:15407 is_a: CHEBI:35274 [Term] id: CHEBI:58661 name: trypanothione disulfide(1+) def: "Conjugate acid of trypanothione disulfide." [] synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,18,21-tetraaza-13-azoniacyclotetracosane-4,23-diyl]diimino}bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trypanothione disulfide cation" RELATED [ChEBI:] synonym: "C27H48N9O10S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZMSXDHGHZKXJD-VJANTYMQSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35490 is_a: CHEBI:35274 [Term] id: CHEBI:58679 name: 17-O-acetylajmalinium def: "Conjugate acid of 17-O-acetylajmaline." [] synonym: "(17R,21alpha)-21-hydroxyajmalan-4-ium-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRISWFJLVRCABV-HUXZXPIYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:37674 is_a: CHEBI:35274 [Term] id: CHEBI:58682 name: 6-hydroxypseudooxynicotinium(1+) def: "Conjugate acid of 6-hydroxypseudooxynicotine." [] synonym: "4-(6-hydroxypyridin-3-yl)-N-methyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMLOUOBDBGOHHR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:37754 is_a: CHEBI:35274 [Term] id: CHEBI:58700 name: 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol def: "Conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol." [] synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24NO10" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:44230 is_a: CHEBI:35274 [Term] id: CHEBI:58703 name: 7-ammoniomethyl-7-deazaguanine def: "Conjugate acid of 7-aminomethyl-7-deazaguanine." [] synonym: "(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:45126 is_a: CHEBI:35274 [Term] id: CHEBI:58704 name: 3,3,3-tetraminium(4+) def: "Tetracation of 3,3,3-tetramine." [] synonym: "N,N'-bis(3-azaniumylpropyl)propane-1,3-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H28N4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:] xref: Gmelin:201520 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:45718 [Term] id: CHEBI:58723 name: 2-ammonio-2-deoxy-D-glucopyranose def: "Conjugate acid of 2-amino-2-deoxy-D-glucopyranose." [] synonym: "2-azaniumyl-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:47977 is_a: CHEBI:35274 [Term] id: CHEBI:58731 name: gamma-L-glutamylputrescinium(1+) def: "Conjugate acid of gamma-L-glutamylputrescine." [] synonym: "(2S)-2-azaniumyl-5-[(4-azaniumylbutyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N3O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:48005 is_a: CHEBI:35274 [Term] id: CHEBI:58732 name: N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium def: "Trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine." [] synonym: "N-[(1E)-4-azaniumylbutylidene]propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H20N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC\\C=[NH+]\\CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:48007 is_a: CHEBI:35286 is_a: CHEBI:35274 [Term] id: CHEBI:59338 name: methylammonium alt_id: CHEBI:57913 def: "The conjugate acid of methylamine; major species at pH 7.3." [] synonym: "methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "methylaminium cation" RELATED [ChEBI:] synonym: "methanaminium cation" RELATED [ChEBI:] synonym: "CH6N" RELATED FORMULA [ChEBI:] synonym: "C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N/c1-2/h2H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:METHYLAMINE "MetaCyc" xref: Gmelin:130100 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16830 [Term] id: CHEBI:57431 name: N-(ammoniomethyl)urea def: "Conjugate acid of N-(aminomethyl)urea." [] synonym: "(azaniumylmethyl)urea" RELATED [ChEBI:] synonym: "N-(azaniumylmethyl)urea" RELATED [ChEBI:] synonym: "(carbamoylamino)methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLDBLDTILPFHV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15609 is_a: CHEBI:35274 [Term] id: CHEBI:58858 name: N-(3-acetamidopropyl)-4-ammoniobutanal def: "Conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function." [] synonym: "N-(3-acetamidopropyl)-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-acetamidopropyl)(4-oxobutyl)azanium" RELATED [ChEBI:] synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[NH2+]CCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYYITLJUFOHZTF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:51051 is_a: CHEBI:35274 [Term] id: CHEBI:58869 name: N-(3-ammoniopropyl)-4-ammoniobutanal def: "Dication of N-(3-aminopropyl)-4-aminobutanal arising from protonation of both nitrogens." [] synonym: "N-(4-oxobutyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-azaniumylpropyl)(4-oxobutyl)azanium" RELATED [ChEBI:] synonym: "C7H18N2O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:51824 is_a: CHEBI:35274 [Term] id: CHEBI:58886 name: 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside def: "Conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen." [] synonym: "1-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24NO10" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:52283 is_a: CHEBI:35274 [Term] id: CHEBI:58887 name: 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside def: "Conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen." [] synonym: "1-O-(2-{[(2R)-2-azniumyl-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29N2O11S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXSCMBZZVXWGF-BSEFFJTHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:52285 is_a: CHEBI:35274 [Term] id: CHEBI:57443 name: S-adenosylmethioninaminium def: "Conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group." [] synonym: "(3-azaniumylpropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24N6O3S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUNBITIXDCPNSD-LSRJEVITSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15625 is_a: CHEBI:26830 is_a: CHEBI:35274 [Term] id: CHEBI:57459 name: (6S)-6-hydroxyhyoscyaminium def: "Conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function." [] synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-6-hydroxyhyoscyaminium cation" RELATED [ChEBI:] synonym: "C17H24NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15645 is_a: CHEBI:35274 [Term] id: CHEBI:57473 name: 3'-demethylstaurosporinium(1+) def: "Conjugate acid of 3'-demethylstaurosporine." [] synonym: "3'-demethylstaurosporinium cation" RELATED [ChEBI:] synonym: "(5S,6R,7R,9R)-6-hydroxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" RELATED [ChEBI:] synonym: "C27H25N4O3" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFYYWLWHOINTHH-FCHZLITKSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15692 is_a: CHEBI:35274 [Term] id: CHEBI:57484 name: trimethylenediaminium def: "Dication of trimethylenediamine arising from protonation of both nitrogens." [] synonym: "propane-1,3-diaminium" RELATED [ChEBI:] synonym: "propane-1,3-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylenediaminium cation" RELATED [ChEBI:] synonym: "propane-1,3-diamine" RELATED [UniProt:] synonym: "C3H12N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15725 is_a: CHEBI:35274 [Term] id: CHEBI:57491 name: staurosporinium def: "Conjugate acid of staurosporine." [] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" RELATED [ChEBI:] synonym: "staurosporinium cation" RELATED [ChEBI:] synonym: "(5S,6R,7R,9R)-6-methoxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H27N4O3" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKSZLNNOFSGOKW-FYTWVXJKSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15738 is_a: CHEBI:35274 [Term] id: CHEBI:57492 name: isopropylaminium def: "Conjugate acid of isopropylamine." [] synonym: "propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10N" RELATED FORMULA [ChEBI:] synonym: "CC(C)[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:323087 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:15739 is_a: CHEBI:35274 [Term] id: CHEBI:57493 name: pseudotropinium def: "Conjugate acid of pseudotropine." [] synonym: "(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium" RELATED [ChEBI:] synonym: "(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8-" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15742 is_a: CHEBI:35274 [Term] id: CHEBI:58930 name: 16-methoxytabersoninium(1+) def: "Conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group." [] synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-methoxytabersoninium cation" RELATED [ChEBI:] synonym: "C22H27N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:769 is_a: CHEBI:35274 [Term] id: CHEBI:58906 name: sphingosylphosphocholine(1+) def: "An ammonium ion that is a tautomer of sphingosylphosphocholine acid, having an anionic phosphate group and a protonated primary amino group. Major species at pH 7.3." [] synonym: "sphingosylphosphorylcholine(1+)" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H50N2O5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_tautomer_of CHEBI:52897 [Term] id: CHEBI:58916 name: (R)-piperazin-4-ium-2-carboxamide(1+) def: "Conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position." [] synonym: "(R)-piperazin-4-ium-2-carboxamide cation" RELATED [ChEBI:] synonym: "(3R)-3-carbamoylpiperazin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:55356 is_a: CHEBI:35274 [Term] id: CHEBI:58918 name: beta-alaninium amide def: "Conjugate acid of beta-alaninamide arising from protonation of the beta-amino group." [] synonym: "3-amino-3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carbamoylethan-1-aminium" RELATED [ChEBI:] synonym: "C3H9N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSDOASZYYCOXIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:55360 is_a: CHEBI:35274 [Term] id: CHEBI:58919 name: (S)-piperazin-4-ium-2-carboxamide(1+) def: "Conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position." [] synonym: "(3S)-3-carbamoylpiperazin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-piperazin-4-ium-2-carboxamide cation" RELATED [ChEBI:] synonym: "C5H12N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:55391 is_a: CHEBI:35274 [Term] id: CHEBI:57554 name: tropinium def: "Conjugate acid of tropine arising from protonation of the tertiary amino group." [] synonym: "(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium" RELATED [ChEBI:] synonym: "C8H16NO" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363839 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:15884 is_a: CHEBI:35274 [Term] id: CHEBI:57578 name: 6-O-methylnorlaudanosolinium def: "Conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen." [] synonym: "1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-methylnorlaudanosolinium cation" RELATED [ChEBI:] synonym: "C17H20NO4" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15944 is_a: CHEBI:35274 [Term] id: CHEBI:57581 name: (S)-coclaurinium def: "Conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen." [] synonym: "(S)-coclaurine" RELATED [UniProt:] synonym: "(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-coclaurinium cation" RELATED [ChEBI:] synonym: "C17H20NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15950 is_a: CHEBI:35274 [Term] id: CHEBI:57598 name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium def: "Conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group." [] synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20N" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1CCc2ccccc2C1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15979 is_a: CHEBI:35274 [Term] id: CHEBI:59806 name: (S)-nicotinium(1+) def: "The conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(S)-nicotine" RELATED [UniProt:] synonym: "(S)-nicotinium cation" RELATED [ChEBI:] synonym: "(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC[NH+]1C)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEISA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:NICOTINE "MetaCyc" xref: Gmelin:329042 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:17688 is_a: CHEBI:35274 [Term] id: CHEBI:59903 name: thermosperminium(4+) def: "Tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3." [] synonym: "(4-azaniumylbutyl)({3-[(3- azaniumylpropyl)azaniumyl]propyl})azanium" RELATED [ChEBI:] synonym: "thermosperminium tetracation" RELATED [ChEBI:] synonym: "N-{3-[(3-azaniumylpropyl)azaniumyl]propyl}butane-1,4-dizanium" EXACT IUPAC_NAME [IUPAC:] synonym: "thermospermine" RELATED [UniProt:] synonym: "C10H30N4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4" RELATED InChI [ChEBI:] synonym: "InChIKey=DODDBCGMRAFLEB-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:59564 is_a: CHEBI:35274 [Term] id: CHEBI:58384 name: cadaverine(2+) def: "A doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine." [] synonym: "pentane-1,5-diaminium" RELATED [ChEBI:] synonym: "pentane-1,5-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H16N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] xref: MetaCyc:CADAVERINE "MetaCyc" relationship: is_conjugate_acid_of CHEBI:18127 is_a: CHEBI:35274 [Term] id: CHEBI:57834 name: spermidine(3+) def: "The trication of spermidine, formed by protonation at all three nitrogens." [] synonym: "(4-azaniumylbutyl)(3-azaniumylpropyl)azanium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-ammoniopropyl)butane-1,4-diaminium" RELATED [IUPAC:] synonym: "C7H22N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16610 is_a: CHEBI:35274 [Term] id: CHEBI:59905 name: dopaminium(1+) def: "An ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3." [] synonym: "dopaminium cation" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dopamine" RELATED [UniProt:] synonym: "2-(3,4-dihydroxyphenyl)ethan-1-aminium" RELATED [ChEBI:] synonym: "C8H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:328863 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:18243 is_a: CHEBI:35274 [Term] id: CHEBI:59908 name: ecgoninium methyl ester(1+) def: "The conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "ecgonine methyl ester" RELATED [UniProt:] synonym: "C10H18NO3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQNNBXHAYSQRY-UYXSQOIJSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:31529 is_a: CHEBI:35274 [Term] id: CHEBI:59910 name: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+) def: "The conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." [] synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium" RELATED [UniProt:] synonym: "N-monoacetylchitobiose(1+)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-azaniumyl-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXVPZDGOKHWNAM-UEVOBBHASA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:59922 [Term] id: CHEBI:59917 name: 4-O-phosphohygromycin B(1+) def: "The conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3." [] synonym: "(1R,2S,3R,5S,6R)-3-azaniumyl-2-hydroxy-5-(methylazaniumyl)-6-(phosphononatooxy)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphohygromycin B" RELATED [UniProt:] synonym: "C20H39N3O16P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTZKXOAVUXHFS-DMVNDESQSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:52138 is_a: CHEBI:35274 [Term] id: CHEBI:59950 name: neopinone(1+) def: "The trialkylammonium ion resulting from the protonation of the amino group of neopinone." [] synonym: "3-methoxy-17-methyl-6-oxo-8,14-didehydro-4,5alpha-epoxymorphinan-17-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "neopinone" RELATED [UniProt:] synonym: "C18H20NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVKMVSYTWPNGA-UUWFMWQGSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:20228795 "PubMed citation" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:7510 [Term] id: CHEBI:59953 name: thebaine(1+) def: "The trialkylammonium ion resulting from the protonation of the amino group of thebaine." [] synonym: "thebaine" RELATED [UniProt:] synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan-17-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22NO3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:20228795 "PubMed citation" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:9519 [Term] id: CHEBI:60056 name: cocaine(1+) def: "The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "cocaine" RELATED [UniProt:] synonym: "cocaine cation" RELATED [ChEBI:] synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:2542129 "Gmelin Registry Number" xref: Gmelin:341636 "Gmelin Registry Number" is_a: CHEBI:37332 relationship: is_conjugate_acid_of CHEBI:27958 is_a: CHEBI:35274 [Term] id: CHEBI:60082 name: vinca alkaloid cation def: "Any cation arising from protonation of at least one of the amino functions in a vinca alkaloid." [] synonym: "vinca alkaloid cations" RELATED [ChEBI:] is_a: CHEBI:35274 [Term] id: CHEBI:57965 name: deacetoxyvindolinium(1+) def: "The conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "deacetoxyvindoline" RELATED [UniProt:] synonym: "deacetoxyvindolinium cation" RELATED [ChEBI:] synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H31N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGISA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16957 is_a: CHEBI:60082 [Term] id: CHEBI:57657 name: 11-O-demethyl-17-O-deacetylvindolinium(1+) def: "The conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "11-O-demethyl-17-O-deacetylvindolinium cation" RELATED [ChEBI:] synonym: "methyl (2beta,3beta,4beta,5alpha,19alpha)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-O-demethyl-17-O-deacetylvindoline" RELATED [UniProt:] synonym: "C22H29N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)c3cc(O)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16147 is_a: CHEBI:60082 [Term] id: CHEBI:58461 name: 17-O-deacetylvindolinium def: "Conjugate acid of 17-O-deacetylvindoline." [] synonym: "17-O-deacetylvindoline" RELATED [UniProt:] synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H31N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18362 is_a: CHEBI:60082 [Term] id: CHEBI:57753 name: vindolinium(1+) def: "A vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3." [] synonym: "methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "vindoline" RELATED [UniProt:] synonym: "vindolinium cation" RELATED [ChEBI:] synonym: "C25H33N2O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16380 is_a: CHEBI:60082 [Term] id: CHEBI:60118 name: (R)-nipecotamide(1+) def: "The cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide." [] synonym: "(R)-nipecotic acid amide(1+)" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxamide(1+)" RELATED [ChEBI:] synonym: "(3R)-3-carbamoylpiperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-hexahydronicotinamide(1+)" RELATED [ChEBI:] synonym: "(3R)-nipecotic acid amide cation" RELATED [ChEBI:] synonym: "(R)-nipecotic acid amide cation" RELATED [ChEBI:] synonym: "(R)-nipecotamide cation" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxamide cation" RELATED [ChEBI:] synonym: "(3R)-hexahydronicotinamide cation" RELATED [ChEBI:] synonym: "(3R)-nipecotic acid amide(1+)" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxamide" RELATED [UniProt:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1CCC[NH2+]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOCPVIXARZNQN-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:60113 [Term] id: CHEBI:57934 name: psychosine(1+) def: "The ammonium ion resulting from the protonation of the amino group of psychosine." [] synonym: "(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-aminium" RELATED [IUPAC:] synonym: "(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H48NO7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFASA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16874 is_a: CHEBI:35274 [Term] id: CHEBI:57756 name: sphingosine(1+) def: "The ammonium ion resulting from the protonation of the amino group of sphingosine." [] synonym: "(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H38NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16393 is_a: CHEBI:35274 [Term] id: CHEBI:225237 name: 2-phenylethanaminium alt_id: CHEBI:45001 def: "The cation obtained by protonation of the amino group of 2-phenylethylamine." [] synonym: "Phenethyl-ammonium" RELATED [ChEMBL:] synonym: "phenylethylamine" RELATED [UniProt:] synonym: "2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylethylammonium" RELATED [ChEBI:] synonym: "C8H12N" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3539103 "Beilstein Registry Number" xref: ChEMBL:10476872 "PubMed citation" xref: PDBeChem:PEA "PDBeChem" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:18397 [Term] id: CHEBI:57817 name: sphinganine(1+) def: "An organic cation obtained by protonation of the amino group of sphinganine." [] synonym: "d18:0(1+)" RELATED [ChEBI:] synonym: "(2S,3R)-1,3-dihydroxyoctadecan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H40NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16566 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:60254 name: (3R)-3-(tert-butylcarbamoyl)piperazin-1-ium def: "The cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide." [] synonym: "(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-N-tert-butylpiperazine-2-carboxamide" RELATED [UniProt:] synonym: "C9H20N3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEZDMLLCIUSINT-SSDOTTSWSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:55359 [Term] id: CHEBI:224366 name: tert-butylammonium def: "The cation resulting from the protonation of the nitrogen atom of tert-butylamine." [] synonym: "2-methylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tert-Butyl-ammonium" RELATED [ChEMBL:] synonym: "1,1-dimethylethanammonium" RELATED [ChEBI:] synonym: "tert-butylamine" RELATED [UniProt:] synonym: "1,1-dimethylethylammonium" RELATED [ChEBI:] synonym: "C4H12N" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:44639 [Term] id: CHEBI:57671 name: 1-ammonio-1-deoxy-scyllo-inositol def: "The conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group." [] synonym: "1-azaniumyl-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16181 is_a: CHEBI:35274 [Term] id: CHEBI:57672 name: 7-O-acetylsalutaridinol(1+) def: "The conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function." [] synonym: "7-O-acetylsalutaridinol cation" RELATED [ChEBI:] synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26NO5" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16184 is_a: CHEBI:35274 [Term] id: CHEBI:57697 name: deaminohydroxyblasticidin S(1+) def: "Conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3." [] synonym: "deaminohydroxyblasticidin S cation" RELATED [ChEBI:] synonym: "C17H26N7O6" RELATED FORMULA [ChEBI:] synonym: "CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REIIQZAQCCFGIJ-LBLJTAPMSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16251 [Term] id: CHEBI:57699 name: L-histidinol(1+) def: "The conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3." [] synonym: "(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinol cation" RELATED [ChEBI:] synonym: "C6H12N3O" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CO)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16255 is_a: CHEBI:35274 [Term] id: CHEBI:57704 name: cationic chitosan def: "Polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3." [] synonym: "(1->4)-2-azaniumyl-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26N2O9.(C6H12NO4)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16261 is_a: CHEBI:35274 [Term] id: CHEBI:57728 name: morphiniumone(1+) def: "The conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "morphinone cation" RELATED [ChEBI:] synonym: "morphiniumone cation" RELATED [ChEBI:] synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-17-ium-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18NO3" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16315 is_a: CHEBI:35274 [Term] id: CHEBI:57741 name: phenylethanolaminium def: "The conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3." [] synonym: "2-ammonio-1-phenylethanol" RELATED [ChEBI:] synonym: "2-hydroxy-2-phenylethan-1-aminium" RELATED [ChEBI:] synonym: "2-hydroxy-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-azaniumyl-1-phenylethanol" RELATED [ChEBI:] synonym: "phenylethanolaminium cation" RELATED [ChEBI:] synonym: "C8H12NO" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16343 [Term] id: CHEBI:57761 name: pyridoxaminium(1+) def: "The conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3." [] synonym: "pyridoxaminium cation" RELATED [ChEBI:] synonym: "[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(CO)c(C[NH3+])c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16410 is_a: CHEBI:35274 [Term] id: CHEBI:57790 name: benzyl cetraxate(1+) def: "The conjugate acid of benzyl cetraxate; major species at pH 7.3." [] synonym: "benzyl cetraxate cation" RELATED [ChEBI:] synonym: "[(1r,4r)-4-({4-[3-(benzyloxy)-3-oxopropyl]phenoxy}carbonyl)cyclohexyl]methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-" RELATED InChI [ChEBI:] synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16487 is_a: CHEBI:35274 [Term] id: CHEBI:57803 name: L-tryptophanamide(1+) def: "The conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3." [] synonym: "(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophanamide cation" RELATED [IUPAC:] synonym: "L-tryptophaniumamide" RELATED [ChEBI:] synonym: "C11H14N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSKPBDKNIXMBS-VIFPVBQESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16533 [Term] id: CHEBI:57811 name: sym-homospermidinium(3+) def: "Trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3." [] synonym: "sym-homospermidinium trication" RELATED [ChEBI:] synonym: "N-(4-azaniumylbutyl)butane-1,4-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H24N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16554 is_a: CHEBI:35274 [Term] id: CHEBI:57835 name: glutathionylspermidinium(2+) def: "Dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3." [] synonym: "glutathionylspermidinium dication" RELATED [ChEBI:] synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinyl-N-{3-[(4-azaniumylbutyl)azaniumyl]propyl}glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H36N6O5S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEDQLXHBVHSKNV-STQMWFEESA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16613 is_a: CHEBI:60194 is_a: CHEBI:35274 [Term] id: CHEBI:57851 name: tropiniumone def: "Conjugate acid of tropinone; major species at pH 7.3." [] synonym: "tropiniumone cation" RELATED [ChEBI:] synonym: "tropinone cation" RELATED [ChEBI:] synonym: "(8-syn)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "tropiniumone(1+)" RELATED [ChEBI:] synonym: "C8H14NO" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16656 is_a: CHEBI:35274 [Term] id: CHEBI:57858 name: atropinium def: "Conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "atropinium(1+)" RELATED [ChEBI:] synonym: "atropinium cation" RELATED [ChEBI:] synonym: "C17H24NO3" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16684 is_a: CHEBI:35274 [Term] id: CHEBI:57866 name: 3-methylthiopropylaminium def: "Conjugate acid of 3-methylthiopropylamine; major species at pH 7.3." [] synonym: "3-methylthiopropylaminium cation" RELATED [ChEBI:] synonym: "3-(methylsulfanyl)propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylaminium(1+)" RELATED [ChEBI:] synonym: "C4H12NS" RELATED FORMULA [ChEBI:] synonym: "CSCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16696 is_a: CHEBI:35274 [Term] id: CHEBI:57871 name: codeine(1+) def: "The conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "codeine cation" RELATED [ChEBI:] synonym: "(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol" RELATED [ChEBI:] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:351392 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:16714 is_a: CHEBI:35274 [Term] id: CHEBI:57873 name: (S)-reticulinium(1+) def: "An ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(S)-reticulinium cation" RELATED [ChEBI:] synonym: "(1S)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16718 is_a: CHEBI:35274 [Term] id: CHEBI:57887 name: tryptaminium def: "Conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3." [] synonym: "tryptaminium(1+)" RELATED [ChEBI:] synonym: "tryptaminium cation" RELATED [ChEBI:] synonym: "2-(1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:533978 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:16765 is_a: CHEBI:35274 [Term] id: CHEBI:60521 name: indole alkaloid cation def: "Any cation arising from protonation of at least one of the amino functions in an indole alkaloid." [] synonym: "indole alkaloid cations" RELATED [ChEBI:] is_a: CHEBI:35274 [Term] id: CHEBI:57893 name: tabersoninium(1+) def: "Conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "tabersoninium cation" RELATED [ChEBI:] synonym: "tabersonine cation" RELATED [ChEBI:] synonym: "tabersonine(1+)" RELATED [ChEBI:] synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "tabersoninium" RELATED [ChEBI:] synonym: "C21H25N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16776 is_a: CHEBI:60521 [Term] id: CHEBI:58193 name: 3alpha(S)-strictosidinium(1+) def: "Conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3." [] synonym: "3alpha(S)-strictosidinium cation" RELATED [ChEBI:] synonym: "(2S,3R,4S)-5-(methoxycarbonyl)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium-1-ylmethyl]-3-vinyl-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha(S)-strictosidinium" RELATED [ChEBI:] synonym: "C27H35N2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:60521 relationship: is_conjugate_base_of CHEBI:17559 [Term] id: CHEBI:58239 name: 16-hydroxytabersoninium def: "The indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3." [] synonym: "(5alpha,9beta,12beta,19alpha)-16-hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "16-hydroxytabersoninium cation" RELATED [ChEBI:] synonym: "16-hydroxytabersoninium(1+)" RELATED [ChEBI:] synonym: "C21H25N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17699 is_a: CHEBI:60521 [Term] id: CHEBI:57894 name: berbamuninium(2+) def: "Dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3." [] synonym: "berbamunine(2+)" RELATED [ChEBI:] synonym: "berbamuninium cation" RELATED [ChEBI:] synonym: "berbamuninium" RELATED [ChEBI:] synonym: "berbamunine cation" RELATED [ChEBI:] synonym: "(1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H42N2O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16777 is_a: CHEBI:35274 [Term] id: CHEBI:57902 name: 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium def: "The conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3." [] synonym: "1-benzyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16804 [Term] id: CHEBI:57909 name: kanamycin A 3'-phosphate(2+) def: "The doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3." [] synonym: "kanamycin A 3'-phosphate dication" RELATED [ChEBI:] synonym: "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H39N4O14P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYGWYFIZOSNIDM-CAFUKSGOSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16823 is_a: CHEBI:35274 [Term] id: CHEBI:57920 name: bis(3-azaniumylpropyl)azanium def: "The ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3." [] synonym: "bis(3-azaniumylpropyl)azanium(3+)" RELATED [ChEBI:] synonym: "bis(3-azaniumylpropyl)azanium trication" RELATED [ChEBI:] synonym: "N-(3-azaniumylpropyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-ammoniopropyl)propane-1,3-diaminium" RELATED [IUPAC:] synonym: "C6H20N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] xref: Gmelin:533251 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:16841 is_a: CHEBI:35274 [Term] id: CHEBI:57929 name: 7''-O-phosphohygromycin B(1+) def: "Conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "7''-O-phosphohygromycin B cation" RELATED [ChEBI:] synonym: "(1S,2S,3R,4S,6R)-6-azaniumyl-2-[6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylazaniumyl)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39N3O16P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJWTKQJOKVHBW-NZSRVPFOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16861 is_a: CHEBI:35274 [Term] id: CHEBI:57933 name: oleandomycin(1+) def: "The conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "oleandomycin ion" RELATED [ChEBI:] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "oleandomycin cation" RELATED [ChEBI:] synonym: "C35H62NO12" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16869 is_a: CHEBI:35274 [Term] id: CHEBI:57946 name: N-methylphenylethanolaminium def: "The conjugate acid of N-methylphenylethanolamine; major species at pH 7.3." [] synonym: "(2-hydroxy-2-phenylethyl)(methyl)azanium" RELATED [ChEBI:] synonym: "2-hydroxy-N-methyl-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylphenylethanolaminium(1+)" RELATED [ChEBI:] synonym: "N-methylphenylethanolaminium cation" RELATED [ChEBI:] synonym: "C9H14NO" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16913 is_a: CHEBI:35274 [Term] id: CHEBI:57971 name: hygromycin B(3+) def: "An ammonium ion that is the trication of hygromycin B arising from protonation of the three amino groups; major species at pH 7.3." [] synonym: "hygromycin B trication" RELATED [ChEBI:] synonym: "(1R,2S,3R,5S,6R)-3-azaniumyl-2,6-dihydroxy-5-(methylazaniumyl)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40N3O13" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRNUXAQVGOGFE-NZSRVPFOSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16976 is_a: CHEBI:35274 [Term] id: CHEBI:589779 name: piperidinium def: "The conjugate acid of piperidine; major species at pH 7.3." [] synonym: "piperidinium cation" RELATED [ChEBI:] synonym: "piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "piperidine" RELATED [UniProt:] synonym: "piperidinium(1+)" RELATED [ChEBI:] synonym: "C5H12N" RELATED FORMULA [ChEBI:] synonym: "C1CC[NH2+]CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:239816 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:18049 [Term] id: CHEBI:48633 name: piperidinium ion synonym: "piperidinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:43555 name: 1-(4-\{[(2-hydroxyethyl)amino]carbonyl\}benzyl)-1-methylpiperidinium is_a: CHEBI:22702 is_a: CHEBI:48633 [Term] id: CHEBI:47719 name: trans-1-(cycloheptylmethyl)-4-\{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino\}-1-ethylpiperidinium is_a: CHEBI:48633 is_a: CHEBI:48613 is_a: CHEBI:36683 is_a: CHEBI:38835 [Term] id: CHEBI:42893 name: 1-(2-\{4-[(4-carboxybutanoyl)amino]phenyl\}ethyl)-1-methylpiperidinium def: "A monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." [] synonym: "N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION" RELATED [PDBeChem:] synonym: "N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion" RELATED [ChEBI:] synonym: "1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H29N2O3" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJUVEGXNINONS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:10353817 "PubMed citation" xref: PDB:25C8 "PDB" is_a: CHEBI:35735 is_a: CHEBI:48633 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:61207 name: anileridine(2+) def: "A piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine." [] synonym: "ethyl 1-[2-(4-ammoniophenyl)ethyl]-4-phenylpiperidinium-4-carboxylate" RELATED [ChEBI:] synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate(2+)" RELATED [ChEBI:] synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine(2+)" RELATED [ChEBI:] synonym: "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-beta-(p-aminophenyl)ethylnormeperidine(2+)" RELATED [ChEBI:] synonym: "C22H30N2O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:48633 relationship: is_conjugate_acid_of CHEBI:61203 [Term] id: CHEBI:61236 name: flavoxate(1+) def: "A piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate." [] synonym: "flavoxate cation" RELATED [ChEBI:] synonym: "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26NO4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:48633 relationship: is_conjugate_acid_of CHEBI:5088 [Term] id: CHEBI:566789 name: ethylaminium def: "An ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3." [] synonym: "ethylammonium" RELATED [ChEBI:] synonym: "ethylaminium(1+)" RELATED [ChEBI:] synonym: "ethylamine" RELATED [UniProt:] synonym: "ethylaminium cation" RELATED [ChEBI:] synonym: "ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N" RELATED FORMULA [ChEBI:] synonym: "CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:10787932 "Beilstein Registry Number" xref: Gmelin:322901 "Gmelin Registry Number" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:15862 [Term] id: CHEBI:350546 name: serotonin(1+) def: "The conjugate acid of serotonin; major species at pH 7.3." [] synonym: "serotonin" RELATED [UniProt:] synonym: "2-(5-hydroxy-1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "serotonin cation" RELATED [ChEBI:] synonym: "C10H13N2O" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:28790 [Term] id: CHEBI:327995 name: tyraminium def: "The conjugate acid of tyramine; major species at pH 7.3." [] synonym: "tyraminium cation" RELATED [ChEBI:] synonym: "2-(4-hydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tyramine" RELATED [UniProt:] synonym: "tyraminium(1+)" RELATED [ChEBI:] synonym: "C8H12NO" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:TYRAMINE "MetaCyc" is_a: CHEBI:25375 relationship: has_role CHEBI:25512 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:15760 [Term] id: CHEBI:326268 name: 1,4-butanediammonium def: "The dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3." [] synonym: "putrescinium(2+)" RELATED [ChEBI:] synonym: "putrescinium dication" RELATED [ChEBI:] synonym: "butane-1,4-diaminium" RELATED [IUPAC:] synonym: "putrescine" RELATED [UniProt:] synonym: "butane-1,4-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H14N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] xref: Gmelin:323413 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:17148 [Term] id: CHEBI:225238 name: benzylaminium def: "The conjugate acid of benzylamine; major product at pH 7.3." [] synonym: "phenylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "benzylamine" RELATED [UniProt:] synonym: "benzylammmonium" RELATED [ChEBI:] synonym: "benzylaminium(1+)" RELATED [ChEBI:] synonym: "phenylmethylaminium" RELATED [ChEBI:] synonym: "benzylaminium cation" RELATED [ChEBI:] synonym: "C7H10N" RELATED FORMULA [ChEBI:] synonym: "[NH3+]Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:12297043 "Beilstein Registry Number" xref: Gmelin:324961 "Gmelin Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:40538 [Term] id: CHEBI:57993 name: (S)-N-methylcoclaurinium(1+) def: "The conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3." [] synonym: "(S)-N-methylcoclaurinium cation" RELATED [ChEBI:] synonym: "(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17041 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:57996 name: nororientalinium(1+) def: "The conjugate acid of nororientaline; major species at pH 7.3." [] synonym: "nororientalinium" RELATED [ChEBI:] synonym: "7-hydroxy-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "nororientalinium cation" RELATED [ChEBI:] synonym: "C18H22NO4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17048 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58010 name: (S)-3'-hydroxy-N-methylcoclaurinium(1+) def: "The conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3." [] synonym: "(1S)-1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3'-hydroxy-N-methylcoclaurinium" RELATED [ChEBI:] synonym: "(S)-3'-hydroxy-N-methylcoclaurinium cation" RELATED [ChEBI:] synonym: "C18H22NO4" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17079 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58012 name: strictosidine aglycone(1+) def: "Conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3." [] synonym: "strictosidine aglycone cation" RELATED [ChEBI:] synonym: "(1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17096 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58025 name: octopaminium def: "The conjugate acid of octopamine; major species at pH 7.3." [] synonym: "2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium" RELATED [ChEBI:] synonym: "4-(2-azaniumyl-1-hydroxyethyl)phenol" RELATED [ChEBI:] synonym: "octopaminium cation" RELATED [ChEBI:] synonym: "4-(2-ammonio-1-hydroxyethyl)phenol" RELATED [ChEBI:] synonym: "octopaminium(1+)" RELATED [ChEBI:] synonym: "2-hydroxy-2-(4-hydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17134 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58029 name: cysteaminium def: "The conjugate acid of cysteamine; major species at pH 7.3." [] synonym: "cysteaminium(1+)" RELATED [ChEBI:] synonym: "beta-ammonioethylthiol" RELATED [ChEBI:] synonym: "2-sulfanylethan-1-aminium" RELATED [ChEBI:] synonym: "2-ammonioethanethiol" RELATED [ChEBI:] synonym: "cysteaminium cation" RELATED [ChEBI:] synonym: "2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8NS" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17141 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58037 name: O-demethylpuromycin(1+) def: "The conjugate acid of O-demethylpuromycin; major species at pH 7.3." [] synonym: "O-demethylpuromycin cation" RELATED [ChEBI:] synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosiniumamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N7O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVZJDPXVSWFFJJ-YXDKPKCJSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:17161 [Term] id: CHEBI:58039 name: N-methylputrescinium(2+) def: "Dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3." [] synonym: "N-methylbutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-azaniumylbutyl)(methyl)azanium" RELATED [ChEBI:] synonym: "N-methylputrescinium dication" RELATED [ChEBI:] synonym: "C5H16N2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17166 [Term] id: CHEBI:58061 name: salutaridinium(1+) def: "The conjugate acid of salutaridine; major species at pH 7.3." [] synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "salutaridine cation" RELATED [ChEBI:] synonym: "salutaridine(1+)" RELATED [ChEBI:] synonym: "salutaridinium cation" RELATED [ChEBI:] synonym: "C19H22NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17225 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58093 name: homoserinium lactone def: "The conjugate acid of homoserine lactone; major species at pH 7.3." [] synonym: "2-oxooxolan-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "homoserinium lactone(1+)" RELATED [ChEBI:] synonym: "homoserinium lactone cation" RELATED [ChEBI:] synonym: "2-oxotetrahydrofuran-3-aminium" RELATED [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17289 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58097 name: morphine(1+) def: "The conjugate acid of morphine arising from protonatijon of the tertiary amino group; major species at pH 7.3." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "morphine cation" RELATED [ChEBI:] synonym: "C17H20NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17303 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58101 name: N(1)-acetylsperminium(3+) def: "Trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3." [] synonym: "N(1)-acetylsperminium trication" RELATED [ChEBI:] synonym: "N-(3-acetamidopropyl)-N'-(3-azaniumylpropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H31N4O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNURVWAJRRUAV-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17312 [Term] id: CHEBI:58113 name: L-2-ammoniohexano-6-lactam def: "The conjugate acid of L-2-aminohexano-6-lactam; major species at pH 7.3." [] synonym: "(3S)-2-oxoazepan-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-ammoniohexano-6-lactam(1+)" RELATED [ChEBI:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17342 is_a: CHEBI:35274 [Term] id: CHEBI:58138 name: N-caffeoylputrescinium(1+) def: "The conjugate acid of N-caffeoylputrescine; major species at pH 7.3." [] synonym: "N-caffeoylputrescinium cation" RELATED [ChEBI:] synonym: "4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino}butan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KTZNZCYTXQYEHT-GQCTYLIASA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:17417 [Term] id: CHEBI:58144 name: (R)-reticulinium(1+) def: "The conjugate acid of (R)-reticuline; major species at pH 7.3." [] synonym: "(R)-reticulinium cation" RELATED [ChEBI:] synonym: "(R)-reticulinium" RELATED [ChEBI:] synonym: "(1R)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17428 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58155 name: N-methyltyraminium def: "The conjugate acid of N-methyltyramine; major species at pH 7.3." [] synonym: "N-methyltyraminium cation" RELATED [ChEBI:] synonym: "N-methyltyraminium(1+)" RELATED [ChEBI:] synonym: "2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14NO" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17458 [Term] id: CHEBI:58164 name: (S)-atropinium def: "The conjugate acid of (S)-atropine arising from protonatijon of the tertiary amino group; major species at pH 7.3." [] synonym: "(S)-atropinium cation" RELATED [ChEBI:] synonym: "(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-atropinium(1+)" RELATED [ChEBI:] synonym: "C17H24NO3" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17486 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58182 name: (S)-6-hydroxynicotinium(1+) def: "The conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3." [] synonym: "(S)-6-hydroxynicotinium" RELATED [ChEBI:] synonym: "(2S)-2-(6-hydroxypyridin-3-yl)-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-6-hydroxynicotinium cation" RELATED [ChEBI:] synonym: "C10H15N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC[NH+]1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-VIFPVBQESA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17532 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58213 name: ammonioacetaldehyde def: "An organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3." [] synonym: "ammonioacetaldehyde(1+)" RELATED [ChEBI:] synonym: "ammonioacetaldehyde cation" RELATED [ChEBI:] synonym: "2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxoethan-1-aminium" RELATED [ChEBI:] synonym: "C2H6NO" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17628 [Term] id: CHEBI:58234 name: 3-hydroxyquininium def: "An organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(8alpha,9R)-3,9-dihydroxy-6'-methoxycinchonan-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyquininium cation" RELATED [ChEBI:] synonym: "3-hydroxyquininium(1+)" RELATED [ChEBI:] synonym: "C20H25N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17685 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:58253 name: (S)-norcoclaurinium(1+) def: "An organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3." [] synonym: "(S)-norcoclaurinium cation" RELATED [ChEBI:] synonym: "(S)-norcoclaurine" RELATED [UniProt:] synonym: "(S)-norcoclaurinium" RELATED [ChEBI:] synonym: "(1S)-6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17729 is_a: CHEBI:35274 [Term] id: CHEBI:58263 name: N-acetylputrescinium def: "An ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3." [] synonym: "N-acetylputrescinium cation" RELATED [ChEBI:] synonym: "N-acetylputrescinium(1+)" RELATED [ChEBI:] synonym: "4-acetamidobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17768 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58264 name: 4-ammoniobutanal def: "An ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3." [] synonym: "4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ammoniobutanal(1+)" RELATED [ChEBI:] synonym: "4-ammoniobutanal cation" RELATED [ChEBI:] synonym: "C4H10NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17769 [Term] id: CHEBI:58295 name: S-acetylcysteaminium def: "The organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3." [] synonym: "S-acetylcysteaminium(1+)" RELATED [ChEBI:] synonym: "S-acetylcysteaminium cation" RELATED [ChEBI:] synonym: "2-(acetylsulfanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NOS" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17853 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58299 name: 3-dehydrosphinganinium(1+) def: "An ammonium ion that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3." [] synonym: "3-dehydrosphinganinium cation" RELATED [ChEBI:] synonym: "3-dehydrosphinganinium" RELATED [ChEBI:] synonym: "3-dehydro-D-sphinganine" RELATED [UniProt:] synonym: "(2S)-1-hydroxy-3-oxooctadecan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H38NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17862 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58318 name: N-carbamoylputrescinium(1+) def: "An ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3." [] synonym: "4-(carbamoylamino)butan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoylputrescinium cation" RELATED [ChEBI:] synonym: "(4-azaniumylbutyl)urea" RELATED [ChEBI:] synonym: "C5H14N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17902 [Term] id: CHEBI:58320 name: ammonioacetone def: "An ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3." [] synonym: "ammonioacetone(1+)" RELATED [ChEBI:] synonym: "ammonioacetone cation" RELATED [ChEBI:] synonym: "2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:17906 [Term] id: CHEBI:58324 name: N(1)-acetylspermidinium(2+) def: "A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3." [] synonym: "N(1)-acetylspermidine" RELATED [UniProt:] synonym: "N-(3-acetamidopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-acetylspermidinium" RELATED [ChEBI:] synonym: "N(1)-acetylspermidinium dication" RELATED [ChEBI:] synonym: "C9H23N3O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:17927 is_a: CHEBI:25697 [Term] id: CHEBI:58374 name: 3-ammoniopropanal def: "An organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3." [] synonym: "3-ammoniopropanal(1+)" RELATED [ChEBI:] synonym: "3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:18090 [Term] id: CHEBI:58382 name: 5-ammoniopentanamide def: "An organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3." [] synonym: "5-ammmoniovaleramide cation" RELATED [ChEBI:] synonym: "5-ammmoniovaleramide" RELATED [ChEBI:] synonym: "5-ammoniopentanamide cation" RELATED [ChEBI:] synonym: "5-amino-5-oxopentan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carbamoylbutan-1-aminium" RELATED [ChEBI:] synonym: "C5H13N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18120 is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:58389 name: trimethylammonium def: "An ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3." [] synonym: "trimethylazanium cation" RELATED [ChEBI:] synonym: "trimethylazanium" RELATED [ChEBI:] synonym: "N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylamine" RELATED [UniProt:] synonym: "trimethylammonium cation" RELATED [ChEBI:] synonym: "C3H10N" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:16709444 "Reaxys Registry Number" xref: MetaCyc:TRIMETHYLAMINE "MetaCyc" relationship: is_conjugate_acid_of CHEBI:18139 is_a: CHEBI:35274 [Term] id: CHEBI:58390 name: N(6')-acetylkanamycin B(4+) def: "A quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3." [] synonym: "N(6')-acetylkanamycin B tetracation" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,6S)-4,6-diazaniumyl-3-[(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 6-acetamido-2-azaniumyl-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H43N5O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNRAWAXQAGKBK-HLIGCJFYSA-R" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18142 is_a: CHEBI:25697 is_a: CHEBI:35274 [Term] id: CHEBI:61153 name: clenbuterol(1+) def: "The ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom." [] synonym: "C12H19Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:174690 [Term] id: CHEBI:61170 name: metoclopramide(1+) def: "An ammonium ion obtained by protonation of the tertiary amino group of metoclopramide." [] synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:107736 relationship: is_conjugate_base_of CHEBI:61172 [Term] id: CHEBI:61172 name: metoclopramide(2+) def: "An ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide." [] synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:61170 [Term] id: CHEBI:61177 name: eletriptan(1+) def: "An ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan." [] synonym: "(2R)-1-methyl-2-({5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:50922 [Term] id: CHEBI:61192 name: buclizine(2+) def: "An ammonium ion that results from the protonation of both of the nitrogens of buclizine." [] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35ClN2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:3205 [Term] id: CHEBI:61202 name: carteolol(1+) def: "The ammonium ion resulting from the protonation of the side-chain amino group of carteolol." [] synonym: "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:3437 [Term] id: CHEBI:61214 name: promethazine(1+) def: "An ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine." [] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "promethazinium" RELATED [ChEBI:] synonym: "promethazine cation" RELATED [ChEBI:] synonym: "C17H21N2S" RELATED FORMULA [ChEBI:] synonym: "CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4263748 "Reaxys Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:8461 [Term] id: CHEBI:61269 name: scopolamine(1+) def: "The ammonium ion resulting from the protonation of the amino group of scopolamine." [] synonym: "(-)-hyoscine(1+)" RELATED [ChEBI:] synonym: "scopolamine cation" RELATED [ChEBI:] synonym: "hyoscine cation" RELATED [ChEBI:] synonym: "6,7-epoxytropine tropate(1+)" RELATED [ChEBI:] synonym: "(-)-hyoscine cation" RELATED [ChEBI:] synonym: "6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate(1+)" RELATED [ChEBI:] synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)" RELATED [ChEBI:] synonym: "(-)-scopolamine(1+)" RELATED [ChEBI:] synonym: "alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)" RELATED [ChEBI:] synonym: "(-)-scopolamine cation" RELATED [ChEBI:] synonym: "C17H22NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANASA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4154751 "Reaxys Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16794 [Term] id: CHEBI:42677 name: (2R)-2-hydroxypropylammonium def: "An ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol." [] synonym: "(2R)-2-hydroxypropan-1-aminium" RELATED [PDBeChem:] synonym: "2-HYDROXY-PROPYL-AMMONIUM" RELATED [PDBeChem:] synonym: "(2R)-2-hydroxypropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10NO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:FOP "PDBeChem" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:15675 [Term] id: CHEBI:42939 name: cyclohexylammonium def: "An ammonium ion resulting from the protonation of the amino group of cyclohexylamine." [] synonym: "cyclohexanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLOHEXYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "C6H14N" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:HAI "PDBeChem" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:15773 [Term] id: CHEBI:45725 name: spermine(4+) def: "An ammonium ion obtained by the protonation of all four amino groups of spermine." [] synonym: "N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "SPERMINE (FULLY PROTONATED FORM)" RELATED [PDBeChem:] synonym: "spermine (fully protonated)" RELATED [ChEBI:] synonym: "C10H30N4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4" RELATED InChI [ChEBI:] synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:] xref: MetaCyc:SPERMINE "MetaCyc" xref: PDBeChem:SPK "PDBeChem" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:15746 [Term] id: CHEBI:62101 name: acebutolol(1+) def: "An ammonium ion that results from the protonation of the amine nitrogen of acebutolol." [] synonym: "3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29N2O4" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:2379 is_a: CHEBI:35274 [Term] id: CHEBI:62214 name: 5-hydroxykynurenaminium(1+) def: "An ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3." [] synonym: "5-hydroxykynurenaminium cation" RELATED [ChEBI:] synonym: "5-hydroxykynurenamine" RELATED [UniProt:] synonym: "3-(2-amino-5-hydroxyphenyl)-3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxykynurenamine(1+)" RELATED [ChEBI:] synonym: "C9H13N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(O)cc1C(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:28715 [Term] id: CHEBI:62495 name: D-glucosylsphingosine(1+) def: "An ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3." [] synonym: "D-glucosylsphingosine" RELATED [UniProt:] synonym: "(2S,3R,4E)-1-(D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H48NO7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJTWTPUPVQKNA-WNCZHHJSSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:10970788 "PubMed citation" xref: CiteXplore:19443184 "PubMed citation" xref: CiteXplore:10951276 "PubMed citation" xref: CiteXplore:12649340 "PubMed citation" xref: MetaCyc:CPD-13297 "MetaCyc" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:4177 [Term] id: CHEBI:62526 name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+) def: "An ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3." [] synonym: "(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol" RELATED [UniProt:] synonym: "aminopentol(1+)" RELATED [ChEBI:] synonym: "HFB1(1+)" RELATED [ChEBI:] synonym: "(2S,3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H48NO5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWVLQOLROBFTD-GADKELDLSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:19922747 "PubMed citation" xref: MetaCyc:CPD-13182 "MetaCyc" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:62519 [Term] id: CHEBI:63107 name: arformoterol(1+) def: "An ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol." [] synonym: "(-)-formoterol(1+)" RELATED [ChEBI:] synonym: "(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-formoterol(1+)" RELATED [ChEBI:] synonym: "C19H25N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:408174 relationship: is_enantiomer_of CHEBI:63110 [Term] id: CHEBI:63111 name: formoterol(1+) def: "A racemate consisting of equal amounts of arformoterol(1+) and (S,S)-formoterol(1+)." [] synonym: "(+-)-formoterol(1+)" RELATED [ChEBI:] synonym: "rac-(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:60911 relationship: has_part CHEBI:63107 relationship: has_part CHEBI:63110 relationship: is_conjugate_acid_of CHEBI:5147 [Term] id: CHEBI:63110 name: (S,S)-formoterol(1+) def: "An ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol." [] synonym: "(+)-formoterol(1+)" RELATED [ChEBI:] synonym: "(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-ORAYPTAESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_enantiomer_of CHEBI:63107 relationship: is_conjugate_acid_of CHEBI:63081 is_a: CHEBI:25697 [Term] id: CHEBI:63113 name: fingolimod(1+) def: "An organic cation that is the conjugate acid of fingolimod." [] synonym: "1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "fingolimod cation" RELATED [ChEBI:] synonym: "C19H34NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:63115 [Term] id: CHEBI:63218 name: pramipexole(2+) def: "An ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole." [] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N3S" RELATED FORMULA [ChEBI:] synonym: "CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:8356 [Term] id: CHEBI:63309 name: mycinamicin cation def: "An organic cation obtained by protonation of any mycinamicin." [] synonym: "mycinamicin cations" RELATED [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:63308 name: mycinamicin III(1+) def: "A mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group." [] synonym: "mycinamicin III cation" RELATED [ChEBI:] synonym: "mycinamicin III" RELATED [UniProt:] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H60NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIDCOOKEJFXFI-WKUFBULYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:63309 [Term] id: CHEBI:63310 name: mycinamicin IV(1+) def: "A mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group." [] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "mycinamicin IV cation" RELATED [ChEBI:] synonym: "mycinamicin IV" RELATED [UniProt:] synonym: "C37H62NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTIHDIIXPQOFR-JMHKOBKLSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:63309 [Term] id: CHEBI:63311 name: mycinamicin VI(1+) def: "A mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group." [] synonym: "mycinamicin VI" RELATED [UniProt:] synonym: "mycinamicin VI cation" RELATED [ChEBI:] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORPUAOXOPLNKNG-GEUQSOIWSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:63309 [Term] id: CHEBI:63307 name: 10-deoxymethymycin(1+) def: "An ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3." [] synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylammonio)-beta-D-xylo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic YC 17(1+)" RELATED [ChEBI:] synonym: "YC-17(1+)" RELATED [ChEBI:] synonym: "10-deoxymethymycin" RELATED [UniProt:] synonym: "C25H44NO6" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZGHWPQKGWXOHD-NHLONWFASA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17049185 "PubMed citation" xref: SUBMITTER:20695498 "PubMed citation" xref: SUBMITTER:18548476 "PubMed citation" is_a: CHEBI:50860 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:29706 [Term] id: CHEBI:63416 name: 4-amino-5-ammoniomethyl-2-methylpyrimidine def: "The ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-5-azaniumylmethyl-2-methylpyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-5-aminomethyl-2-methylpyrimidine" RELATED [UniProt:] synonym: "C6H11N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[NH3+])c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18054064 "PubMed citation" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:44549 [Term] id: CHEBI:47769 name: 1,2-distearoylphosphatidylethanolaminium def: "An ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group." [] synonym: "4-hydroxy-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H83NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:47764 is_a: CHEBI:35274 [Term] id: CHEBI:44887 name: (S)-1,2-distearoylphosphatidylethanolaminium def: "An ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group." [] synonym: "(7S)-4-hydroxy-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHATIDYLETHANOLAMINE" RELATED [PDBeChem:] synonym: "C41H83NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEE "PDBeChem" is_a: CHEBI:47769 relationship: is_conjugate_acid_of CHEBI:47767 [Term] id: CHEBI:63647 name: sotalol(1+) def: "An ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol." [] synonym: "N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N2O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:6417063 "Reaxys Registry Number" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:63622 [Term] id: CHEBI:63650 name: propafenone(1+) def: "An ammonium ion resulting from the protonation of the nitrogen of propafenone." [] synonym: "2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28NO3" RELATED FORMULA [ChEBI:] synonym: "CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:63619 [Term] id: CHEBI:63699 name: moxifloxacinium(1+) def: "An organic cation obtained by protonation of moxifloxacin." [] synonym: "moxifloxacinium" RELATED [ChEBI:] synonym: "moxifloxacin(1+)" RELATED [ChEBI:] synonym: "moxifloxacinium cation" RELATED [ChEBI:] synonym: "moxifloxacin cation" RELATED [ChEBI:] synonym: "C21H25FN3O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FABPRXSRWADJSP-MEDUHNTESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:63611 [Term] id: CHEBI:63706 name: pergolide(1+) def: "An ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide." [] synonym: "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27N2S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:63617 [Term] id: CHEBI:63694 name: D-synephrine(1+) def: "An organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3." [] synonym: "D-(-)-synephrine(1+)" RELATED [ChEBI:] synonym: "(R)-synephrine" RELATED [UniProt:] synonym: "D-(-)-synephrine" RELATED [SUBMITTER:] synonym: "(2R)-2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-synephrine" RELATED [SUBMITTER:] synonym: "(R)-synephrine(1+)" RELATED [ChEBI:] synonym: "C9H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]C[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-VIFPVBQESA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3729420 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:119 [Term] id: CHEBI:63863 name: 3'-N-debenzoyltaxol(1+) def: "The organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3." [] synonym: "3'-N-debenzoyltaxol" RELATED [UniProt:] synonym: "C40H48NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLACRDONFBNRSP-KWIOUIIFSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:63862 [Term] id: CHEBI:63987 name: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) def: "An organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol." [] synonym: "3-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepinium" EXACT IUPAC_NAME [IUPAC:] synonym: "SKF 77434(1+)" RELATED [ChEBI:] synonym: "SKF 77434 cation" RELATED [ChEBI:] synonym: "C19H22NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVZVXIRYFENV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_base_of CHEBI:63988 [Term] id: CHEBI:64000 name: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) def: "An organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol." [] synonym: "6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium" EXACT IUPAC_NAME [IUPAC:] synonym: "SKF 83959(1+)" RELATED [ChEBI:] synonym: "SKF 83959 cation" RELATED [ChEBI:] synonym: "C18H21ClNO2" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXMYTVOBSFOHAF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_base_of CHEBI:64001 [Term] id: CHEBI:64003 name: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) def: "An organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol." [] synonym: "SKF 83822 cation" RELATED [ChEBI:] synonym: "6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium" RELATED [IUPAC:] synonym: "SKF 83822(1+)" RELATED [ChEBI:] synonym: "C20H23ClNO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLNOXCRCYMOMLA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_base_of CHEBI:64004 [Term] id: CHEBI:64059 name: 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+) def: "An organic cation that is the conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol, arising from selective protonation of one of the piperazine nitrogens." [] synonym: "BRL 15572 cation" RELATED [ChEBI:] synonym: "4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium cation" RELATED [ChEBI:] synonym: "4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "BRL 15572(1+)" RELATED [ChEBI:] synonym: "C25H28ClN2O" RELATED FORMULA [ChEBI:] synonym: "OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJHCTHPYUOXOGM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64060 [Term] id: CHEBI:64066 name: CGP 78608(1+) def: "An organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function." [] synonym: "CGP 78608 cation" RELATED [ChEBI:] synonym: "C11H14BrN3O5P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPFHVUSPVHRVFL-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64065 [Term] id: CHEBI:64061 name: CGP 78608 def: "A phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration." [] synonym: "[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13BrN3O5P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPFHVUSPVHRVFL-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6117873 "Patent" xref: CiteXplore:19394327 "PubMed citation" xref: Reaxys:8227979 "Reaxys Registry Number" xref: ChEMBL:236082 "ChEMBL COMPOUND" xref: CiteXplore:15223384 "PubMed citation" xref: CiteXplore:17405869 "PubMed citation" is_a: CHEBI:38771 is_a: CHEBI:37141 is_a: CHEBI:50995 is_a: CHEBI:26069 relationship: has_role CHEBI:60797 relationship: has_part CHEBI:64066 relationship: has_role CHEBI:35623 [Term] id: CHEBI:64071 name: SB 224289(1+) def: "An organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function." [] synonym: "1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "SB 224289 cation" RELATED [ChEBI:] synonym: "C32H33N4O3" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATQMRMGXINTJHV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64069 [Term] id: CHEBI:64079 name: (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) def: "An organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function." [] synonym: "[(1R,3S)-3-(adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "A 77636(1+)" RELATED [ChEBI:] synonym: "A 77636 cation" RELATED [ChEBI:] synonym: "C20H28NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLJOSZATCBCBDR-DFKUFRTHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64080 [Term] id: CHEBI:64082 name: RS 39604(1+) def: "An organic cation obtained by protonation of RS 39604." [] synonym: "RS 39604 cation" RELATED [ChEBI:] synonym: "C26H37ClN3O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIWGRFRKLFIO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:64087 name: vanoxerine(2+) def: "A organic cation obtained by protonation of the two tertiary amino functions of vanoxerine" [] synonym: "GBR 12909(2+)" RELATED [ChEBI:] synonym: "vanoxerine cation" RELATED [ChEBI:] synonym: "vanoxerinium" RELATED [ChEBI:] synonym: "1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "GBR 12909 cation" RELATED [ChEBI:] synonym: "C28H34F2N2O" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NAUWTFJOPJWYOT-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64089 [Term] id: CHEBI:64092 name: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+) def: "An organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine." [] synonym: "1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "GBR 12935(2+)" RELATED [ChEBI:] synonym: "GBR 12935 dication" RELATED [ChEBI:] synonym: "C28H36N2O" RELATED FORMULA [ChEBI:] synonym: "C(C[NH+]1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAQPOZGWANIDQT-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:64093 [Term] id: CHEBI:64097 name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+) def: "An organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine." [] synonym: "WB4101(1+)" RELATED [ChEBI:] synonym: "N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1OCC[NH2+]CC1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYSZUJHYXCZAKI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64098 [Term] id: CHEBI:64100 name: 4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide(1+) def: "A singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide." [] synonym: "S 14506(1+)" RELATED [ChEBI:] synonym: "C24H27FN3O2" RELATED FORMULA [ChEBI:] synonym: "[H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFMQODYDAUKKEN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64101 [Term] id: CHEBI:64113 name: GR 127935(1+) def: "An organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935." [] synonym: "GR127935 cation" RELATED [ChEBI:] synonym: "GR127935(1+)" RELATED [ChEBI:] synonym: "4-[2-methoxy-5-({[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}amino)phenyl]-1-methylpiperazin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "GR 127935 cation" RELATED [ChEBI:] synonym: "C29H32N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDBCEBYHYKAFRX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64114 [Term] id: CHEBI:64118 name: (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+) def: "An organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin." [] synonym: "(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-AJ 76(1+)" RELATED [ChEBI:] synonym: "C15H24NO" RELATED FORMULA [ChEBI:] synonym: "CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/p+1/t11-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGHLYBIUVOLKCV-SMDDNHRTSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64117 [Term] id: CHEBI:64124 name: phytosphingosine(1+) def: "An organic cation that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3." [] synonym: "phytosphingosinium(1+)" RELATED [ChEBI:] synonym: "4-hydroxysphinganinium(1+)" RELATED [ChEBI:] synonym: "(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxysphinganine(1+)" RELATED [SUBMITTER:] synonym: "4-hydroxysphinganine" RELATED [UniProt:] synonym: "C18H40NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AERBNCYCJBRYDG-KSZLIROESA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:PHYTOSPINGOSINE "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:46961 [Term] id: CHEBI:64132 name: NAN 190(1+) synonym: "COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJDOMIRMMUGQQK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64131 [Term] id: CHEBI:64138 name: 2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio\}tetralin-7-ol(1+) def: "An organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function." [] synonym: "7-hydroxy-N-[(2E)-3-iodoprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[(2E)-3-iodoallyl](propyl)ammonio}tetralin-7-ol(1+)" RELATED [ChEBI:] synonym: "C16H23INO" RELATED FORMULA [ChEBI:] synonym: "CCC[NH+](C\\C=C\\I)C1CCc2ccc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/b8-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RTMIJLQPWFKAFE-FPYGCLRLSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64137 [Term] id: CHEBI:64146 name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+) def: "An organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function." [] synonym: "BTCP(1+)" RELATED [ChEBI:] synonym: "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26NS" RELATED FORMULA [ChEBI:] synonym: "C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGSVXQJPSWZXOP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:64145 [Term] id: CHEBI:64150 name: 5-nonyloxytryptaminium(1+) def: "An organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function." [] synonym: "2-[5-(nonyloxy)-1H-indol-3-yl]ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "5-nonyloxytryptaminium" RELATED [ChEBI:] synonym: "C19H31N2O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHSMSRREJYOGQJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64149 [Term] id: CHEBI:64190 name: benserazide(1+) def: "An ammonium ion resulting from the protonation of the primary amino group of benserazide." [] synonym: "3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N3O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNQDCRGUHNALGH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:64187 [Term] id: CHEBI:64197 name: paroxetinium(1+) def: "An organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen." [] synonym: "paroxetinium cation" RELATED [ChEBI:] synonym: "paroxetine(1+)" RELATED [ChEBI:] synonym: "paroxetine cation" RELATED [ChEBI:] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:7936 [Term] id: CHEBI:64201 name: carmoxirole(1+) def: "An organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group." [] synonym: "carmoxirole cation" RELATED [ChEBI:] synonym: "1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-phenyl-1,2,3,6-tetrahydropyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSOIHMEOKEZJF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64200 [Term] id: CHEBI:64204 name: methiothepin(2+) def: "A doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin." [] synonym: "1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "methiothepin cation" RELATED [ChEBI:] synonym: "C20H26N2S2" RELATED FORMULA [ChEBI:] synonym: "CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RLJFTICUTYVZDG-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64203 [Term] id: CHEBI:64209 name: clomipramine(1+) def: "An ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine." [] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24ClN2" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:47780 [Term] id: CHEBI:64214 name: sertraline(1+) def: "An ammonium ion resulting from the protonation of the amino group of sertraline." [] synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18Cl2N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:9123 [Term] id: CHEBI:64261 name: lupanine(1+) def: "An organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3." [] synonym: "lupanine" RELATED [UniProt:] synonym: "lupaninium" RELATED [ChEBI:] synonym: "2-oxospartein-16-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYIJIIVLEOETIQ-XDQVBPFNSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-8917 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:28193 [Term] id: CHEBI:64262 name: 17-hydroxylupanine(1+) def: "An organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3." [] synonym: "17-hydroxy-2-oxospartein-16-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxylupaninium" RELATED [ChEBI:] synonym: "17-hydroxylupanine" RELATED [UniProt:] synonym: "C15H25N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCORZQTZVFOPGT-IZADBBIGSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-13928 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 [Term] id: CHEBI:64290 name: erythromycin cation def: "An organic cation obtained by protonation of any erythromycin." [] synonym: "erythromycin cation" EXACT [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_base_of CHEBI:48923 [Term] id: CHEBI:64279 name: erythromycin B(1+) def: "An erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "erythromycin B cation" RELATED [ChEBI:] synonym: "erythromycin B" RELATED [UniProt:] synonym: "C37H68NO12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDRYSCOQVVUBIJ-PPGFLMPOSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-13805 "MetaCyc" is_a: CHEBI:64290 [Term] id: CHEBI:64268 name: erythromycin A(1+) def: "An erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." [] synonym: "erythromycin A cation" RELATED [ChEBI:] synonym: "erythromycin A" RELATED [UniProt:] synonym: "C37H68NO13" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-13804 "MetaCyc" relationship: is_conjugate_acid_of CHEBI:42355 is_a: CHEBI:64290 [Term] id: CHEBI:64258 name: erythromycin C(1+) def: "An erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." [] synonym: "erythromycin C cation" RELATED [ChEBI:] synonym: "erythromycin C" RELATED [UniProt:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H66NO13" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWFRKHPRXPSWNT-QNPWSHAKSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:7849045 "PubMed citation" xref: SUBMITTER:CPD-13951 "MetaCyc" xref: SUBMITTER:C06616 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:64273 is_a: CHEBI:64290 [Term] id: CHEBI:63677 name: erythromycin D(1+) def: "An erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3." [] synonym: "erythromycin D" RELATED [UniProt:] synonym: "erythromycin D(+1)" RELATED [ChEBI:] synonym: "C36H66NO12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLQUUOKNEOQBSW-KEGKUKQHSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:28331 is_a: CHEBI:64290 [Term] id: CHEBI:64320 name: alverine(1+) is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:518413 [Term] id: CHEBI:64325 name: memantinium(1+) def: "An organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function." [] synonym: "memantine cation" RELATED [ChEBI:] synonym: "memantine(1+)" RELATED [ChEBI:] synonym: "3,5-dimethyladamantan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "memantinium cation" RELATED [ChEBI:] synonym: "C12H22N" RELATED FORMULA [ChEBI:] synonym: "CC12CC3CC(C)(C1)CC([NH3+])(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGYDGFZZOZRHP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64312 [Term] id: CHEBI:64363 name: rivastigmine(1+) def: "An organic cation obtained by protonation of the tertiary amino function of rivastigmine." [] synonym: "rivastigminium cation" RELATED [ChEBI:] synonym: "rivastigmine cation" RELATED [ChEBI:] synonym: "rivastigminium(1+)" RELATED [ChEBI:] synonym: "(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:25271873 "Reaxys Registry Number" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:8874 [Term] id: CHEBI:64364 name: sumatriptan(1+) def: "An organic cation obtained by protonation of the tertiary amino function of sumatriptan." [] synonym: "N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "sumatriptan cation" RELATED [ChEBI:] synonym: "C14H22N3O2S" RELATED FORMULA [ChEBI:] synonym: "CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_base_of CHEBI:10650 [Term] id: CHEBI:50318 name: pizotifen(1+) def: "An ammonium ion that results in the protonation of the nitrogen atom of pizotifen." [] synonym: "C19H22NS" RELATED FORMULA [ChEBI:] synonym: "C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:50219 relationship: is_conjugate_acid_of CHEBI:50212 is_a: CHEBI:35274 [Term] id: CHEBI:64678 name: anthracycline cation def: "An organic cation obtained by protonation of any anthracycline." [] synonym: "anthracycline cations" RELATED [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:48120 [Term] id: CHEBI:64677 name: daunorubicin(1+) def: "An anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group." [] synonym: "daunorubicin cation" RELATED [ChEBI:] synonym: "daunorubicin" RELATED [UniProt:] synonym: "daunorubicin (+1)" RELATED [ChEBI:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammmonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [IUPAC:] synonym: "C27H30NO10" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:64678 relationship: is_conjugate_acid_of CHEBI:41977 [Term] id: CHEBI:41983 name: 4'-epidoxorubicinium def: "An anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin." [] synonym: "4'-EPIDOXORUBICIN" RELATED [PDBeChem:] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30NO11" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM6 "PDBeChem" relationship: has_functional_parent CHEBI:28748 relationship: is_conjugate_base_of CHEBI:47898 is_a: CHEBI:64678 [Term] id: CHEBI:64816 name: doxorubicin(1+) def: "An anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3." [] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "doxorubicin cation" RELATED [ChEBI:] synonym: "doxorubicin" RELATED [UniProt:] synonym: "C27H30NO11" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:5898339 "Reaxys Registry Number" is_a: CHEBI:64678 relationship: is_conjugate_acid_of CHEBI:28748 [Term] id: CHEBI:64802 name: L-histidinal(1+) def: "An organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3." [] synonym: "L-histidinal cation" RELATED [ChEBI:] synonym: "(2S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYOIELONWKIZJS-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:HISTIDINAL "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:27676 [Term] id: CHEBI:64858 name: aminopropylcadaverine(3+) def: "A triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3." [] synonym: "N-3-aminopropyl-1,5-diaminopentane" RELATED [SUBMITTER:] synonym: "N-(3-ammoniopropyl)pentane-1,5-diaminium" RELATED [IUPAC:] synonym: "aminopropylcadaverine trication" RELATED [ChEBI:] synonym: "N-(3-azaniumylpropyl)pentane-1,5-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H24N3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1065 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64860 [Term] id: CHEBI:64887 name: C20 sphinganine(1+) def: "An organic cation obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3." [] synonym: "C20 sphinganinium cation" RELATED [ChEBI:] synonym: "(2S,3R)-1,3-dihydroxyicosan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20 sphinganine" RELATED [UniProt:] synonym: "eicosasphinganine(1+)" RELATED [ChEBI:] synonym: "icosadihydrosphingosine(1+)" RELATED [ChEBI:] synonym: "icosasphinganine(1+)" RELATED [ChEBI:] synonym: "C20 sphinganinium" RELATED [ChEBI:] synonym: "eicosadihydrosphingosine(1+)" RELATED [ChEBI:] synonym: "d20:0(1+)" RELATED [ChEBI:] synonym: "C20H44NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFMHYBVQZSPWSS-VQTJNVASSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11795842 "PubMed citation" xref: MetaCyc:CPD-13611 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64905 [Term] id: CHEBI:64885 name: C20 phytosphingosine(1+) def: "An organic cation that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3." [] synonym: "C20 phytosphingosinium" RELATED [ChEBI:] synonym: "C20 phytosphingosinium cation" RELATED [ChEBI:] synonym: "C20 phytosphingosine" RELATED [UniProt:] synonym: "t20:0(1+)" RELATED [ChEBI:] synonym: "C20H44NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQAUXYMLKGFKBX-ZCNNSNEGSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64910 [Term] id: CHEBI:65015 name: paromamine(3+) def: "An ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diammonio-2,3-dihydroxycyclohexyl 2-ammonio-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Neomycin D(3+)" RELATED [ChEBI:] synonym: "C12H28N3O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSMDVGTXBPWIM-HKEUSBCWSA-Q" RELATED InChIKey [ChEBI:] xref: CiteXplore:17206729 "PubMed citation" xref: MetaCyc:CPD-14125 "MetaCyc" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:7933 [Term] id: CHEBI:65010 name: 2'-N-acetylparomamine(2+) def: "An organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3." [] synonym: "(1R,3S,4R,5R,6S)-4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxycyclohexane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-N-acetylparomamine" RELATED [UniProt:] synonym: "C14H29N3O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARLIVUJSSKFVPL-JPYLPOILSA-P" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C17582 "KEGG COMPOUND" xref: SUBMITTER:CPD-14126 "MetaCyc" xref: SUBMITTER:18311744 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65018 [Term] id: CHEBI:65016 name: 6'-oxoparomamine(3+) def: "An ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3." [] synonym: "6'-dehydro-6'-oxoparomamine(3+)" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-4,6-diammonio-2,3-dihydroxycyclohexyl 2-ammonio-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26N3O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLTSSBZZNLCFQJ-HKEUSBCWSA-Q" RELATED InChIKey [ChEBI:] xref: CiteXplore:17206729 "PubMed citation" xref: MetaCyc:CPD-14155 "MetaCyc" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:65008 [Term] id: CHEBI:65002 name: 3-ammonio-2,3-dideoxy-scyllo-inosose(1+) def: "An organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3." [] synonym: "(1S,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-2,3-dideoxy-scyllo-inosose" RELATED [UniProt:] synonym: "3-amino-2,3-dideoxy-scyllo-inosose(1+)" RELATED [ChEBI:] synonym: "3-ammonio-2,3-dideoxy-scyllo-inosose" RELATED [ChEBI:] synonym: "C6H12NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSUGCKMUTGKWIE-YGIVHSIPSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19466609 "PubMed citation" xref: SUBMITTER:CPD-14123 "MetaCyc" xref: SUBMITTER:16506694 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65027 [Term] id: CHEBI:65028 name: vistamycin(4+) def: "An organic cation obtained by protonation of the four amino groups of vistamycin; major species at pH 7.3." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diazaniumyl-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ribostamycin(4+)" RELATED [SUBMITTER:] synonym: "C17H38N4O10" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKGQURZWSPSBC-VVPCINPTSA-R" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17482823 "PubMed citation" xref: SUBMITTER:CPD-14143 "MetaCyc" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:10003 [Term] id: CHEBI:65032 name: dihydrochanoclavine-I aldehyde(1+) def: "A cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3." [] synonym: "dihydrochanoclavine-I aldehyde cation" RELATED [ChEBI:] synonym: "(4R,5R)-N-methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium" RELATED [ChEBI:] synonym: "C16H21N2O" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZMIVISXXWRICN-SKNXHYNKSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20526482 "PubMed citation" xref: SUBMITTER:21898587 "PubMed citation" is_a: CHEBI:23943 is_a: CHEBI:25697 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:65041 [Term] id: CHEBI:65031 name: 6'''-hydroxyneomycin C(5+) def: "An organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3." [] synonym: "6'''-hydroxyneomycin C" RELATED [UniProt:] synonym: "(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2-{[3-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6'''-deamino-6'''-hydroxyneomycin C(5+)" RELATED [ChEBI:] synonym: "C23H50N5O14" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQMKWFPBUGQOO-VZXHOKRSSA-S" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18311744 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65043 [Term] id: CHEBI:65042 name: agroclavine(1+) def: "An ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3." [] synonym: "6,8-dimethyl-8,9-didehydroergolin-6-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "agroclavine" RELATED [UniProt:] synonym: "(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-ium" RELATED [IUPAC:] synonym: "C16H19N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJOOMMHNYOJWCZ-UKRRQHHQSA-O" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12357 "MetaCyc" is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:2519 [Term] id: CHEBI:65030 name: 2'''-acetyl-6'''-hydroxyneomycin C(4+) def: "A quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3." [] synonym: "2'''-acetyl-6'''-deamino 6'''-hydroxyneomycin C(4+)" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2-{[3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2'''-acetyl-6'''-hydroxyneomycin C" RELATED [UniProt:] synonym: "C25H51N5O15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+4/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGNMCGGITJEYFO-KVQCZYKRSA-R" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18311744 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65044 [Term] id: CHEBI:65045 name: festuclavine(1+) def: "An organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3." [] synonym: "(8beta)-6,8-dimethylergolin-6-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "festuclavinium(1+)" RELATED [ChEBI:] synonym: "festuclavine" RELATED [UniProt:] synonym: "C16H21N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLMZMRDOMOGGFA-WDBKCZKBSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:20435769 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65035 [Term] id: CHEBI:65003 name: 2-deoxy-scyllo-inosamine(1+) def: "An organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3." [] synonym: "2-deoxy-scyllo-inosose" RELATED [UniProt:] synonym: "(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol" RELATED [SUBMITTER:] synonym: "2-deoxy-scyllo-inosaminium(1+)" RELATED [ChEBI:] synonym: "(1S,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXQNRSUOYNMXDL-KGJVWPDLSA-O" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19466609 "PubMed citation" xref: SUBMITTER:CPD-14122 "MetaCyc" xref: SUBMITTER:16506694 "PubMed citation" is_a: CHEBI:35274 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:65046 [Term] id: CHEBI:58942 name: amino-acid cation residue def: "An amino-acid residue protonated on nitrogen." [] synonym: "amino-acid cation residues" RELATED [ChEBI:] is_a: CHEBI:33702 [Term] id: CHEBI:58943 name: alpha-amino-acid cation residue def: "An amino-acid cation residue in which the site of protonation is on the alpha-amino nitrogen." [] synonym: "alpha-amino-acid cation residues" RELATED [ChEBI:] is_a: CHEBI:58942 [Term] id: CHEBI:58839 name: N(6)-dihydrolipoyl-L-lysinium(1+) residue def: "N(6)-Dihydrolipoyl-L-lysine residue protonated on the nitrogen at C-2." [] synonym: "C14H27N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:50746 [Term] id: CHEBI:57280 name: N(6)-lipoyl-L-lysinium(1+) residue def: "N(6)-Lipoyl-L-lysine residue protonated on the nitrogen at C-2." [] synonym: "C14H25N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:14919 is_a: CHEBI:58943 [Term] id: CHEBI:57281 name: N(6)-(S(8)-ammoniomethyldihydrolipoyl)-L-lysinium(2+) residue def: "N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue protonated on both the alpha- and side-chain amino groups." [] synonym: "C15H31N3O2S2" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:14949 is_a: CHEBI:58943 [Term] id: CHEBI:57616 name: L-methioninium residue def: "L-Methionine residue protonated on nitrogen." [] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:16044 [Term] id: CHEBI:58699 name: L-methioninium (S)-S-oxide residue def: "L-methionine (S)-S-oxide residue protonated on nitrogen." [] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:44120 [Term] id: CHEBI:58706 name: L-methioninium (R)-S-oxide residue def: "L-methionine (R)-S-oxide residue protonated on nitrogen." [] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:45764 [Term] id: CHEBI:57750 name: N(tele)-methyl-L-histidinium residue def: "N(tele)-methyl-L-histidine residue protonated on the alpha-nitrogen." [] synonym: "C7H10N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:16367 [Term] id: CHEBI:57862 name: diphthamide(2+) residue def: "Diphthamide residue protonated on the alpha-nitrogen." [] synonym: "C13H23N5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 relationship: is_conjugate_acid_of CHEBI:16692 [Term] id: CHEBI:30286 name: tetraphenylstibonium def: "A polyatomic cation consisting of four phenyl groups attached to stibonium." [] synonym: "tetraphenylstibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRAPHENYLANTIMONIUM ION" RELATED [PDBeChem:] synonym: "[SbPh4](+)" RELATED [ChEBI:] synonym: "tetraphenylantimonium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylstibonium" EXACT IUPAC_NAME [IUPAC:] synonym: "SbPh4(+)" RELATED [IUPAC:] synonym: "C24H20Sb" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZOUUWBVOLRGQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:118 "PDBeChem" xref: Reaxys:3910927 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:30292 is_a: CHEBI:33702 [Term] id: CHEBI:30287 name: (3,4-dihydroxyphenyl)(triphenyl)arsonium def: "An arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings." [] synonym: "(3,4-dihydroxyphenyl)(triphenyl)arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM" RELATED [PDBeChem:] synonym: "C24H20AsO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGYLFIDAXGERM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:TTO "PDBeChem" relationship: has_parent_hydride CHEBI:9501 is_a: CHEBI:33702 is_a: CHEBI:62607 [Term] id: CHEBI:62607 name: arsonium ion def: "Arsonium, AsH4(+), and derivatives formed by substitution by univalent groups." [] synonym: "arsonium ions" RELATED [ChEBI:] is_a: CHEBI:33702 is_a: CHEBI:22632 [Term] id: CHEBI:30272 name: arsonium def: "An arsonium ion that has formula AsH4." [] synonym: "arsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH4](+)" RELATED [ChEBI:] synonym: "AsH4(+)" RELATED [IUPAC:] synonym: "arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] synonym: "[H][As+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUEDNLCYHKSELL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:322800 "Gmelin Registry Number" is_a: CHEBI:35822 is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:47217 is_a: CHEBI:62607 [Term] id: CHEBI:29842 name: arsaniumyl group synonym: "-AsH3(+)" RELATED [IUPAC:] synonym: "arsaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30272 is_a: CHEBI:64770 [Term] id: CHEBI:33106 name: tetraethylarsonium def: "An arsonium ion consisting of four ethyl groups attached to a central arsonium." [] synonym: "tetraethylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsEt4](+)" RELATED [ChEBI:] synonym: "tetraethylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRAETHYLARSONIUM ION" RELATED [PDBeChem:] synonym: "AsEt4(+)" RELATED [IUPAC:] synonym: "C8H20As" RELATED FORMULA [ChEBI:] synonym: "CC[As+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWXBFLSSRYKCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1738800 "Reaxys Registry Number" xref: PDBeChem:T1A "PDBeChem" relationship: has_parent_hydride CHEBI:30272 is_a: CHEBI:62607 [Term] id: CHEBI:9501 name: tetraphenylarsonium def: "An arsonium ion consisting of four phenyl groups attached to a central arsonium." [] synonym: "tetraphenylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetraphenylarsonium" EXACT [KEGG COMPOUND:] synonym: "TETRAPHENYL-ARSONIUM" RELATED [PDBeChem:] synonym: "tetraphenylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "AsPh4(+)" RELATED [IUPAC:] synonym: "[AsPh4](+)" RELATED [ChEBI:] synonym: "C24H20As" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJMJFVQKDBRMIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15912-80-8 "CAS Registry Number" xref: PDBeChem:TTA "PDBeChem" xref: Beilstein:1889693 "Beilstein Registry Number" xref: KEGG COMPOUND:C11316 "KEGG COMPOUND" xref: ChemIDplus:15912-80-8 "CAS Registry Number" xref: Gmelin:95431 "Gmelin Registry Number" xref: Reaxys:1889693 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:30272 is_a: CHEBI:62607 [Term] id: CHEBI:44880 name: tetraphenylphosphonium alt_id: CHEBI:44877 alt_id: CHEBI:9502 def: "A polyatomic cation consisting of four phenyl groups attached to a central phosphonium." [] synonym: "TETRAPHENYLPHOSPHONIUM" EXACT [PDBeChem:] synonym: "tetraphenylphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PPh4](+)" RELATED [ChEBI:] synonym: "tetraphenylphosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylphosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetraphenylphosphonium" EXACT [KEGG COMPOUND:] synonym: "PPh4(+)" RELATED [IUPAC:] synonym: "C24H20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFPINLPPFWTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:756184 "ChEMBL COMPOUND" xref: Reaxys:3910926 "Reaxys Registry Number" xref: CiteXplore:20488669 "PubMed citation" xref: CiteXplore:20658137 "PubMed citation" xref: CiteXplore:19722701 "PubMed citation" xref: CiteXplore:21259234 "PubMed citation" xref: PDBeChem:P4P "PDBeChem" xref: KEGG COMPOUND:C11152 "KEGG COMPOUND" xref: KEGG COMPOUND:18198-39-5 "CAS Registry Number" xref: Gmelin:36323 "Gmelin Registry Number" xref: ChemIDplus:18198-39-5 "CAS Registry Number" is_a: CHEBI:33702 relationship: has_parent_hydride CHEBI:30282 [Term] id: CHEBI:36874 name: radical cation synonym: "cation radical" RELATED [IUPAC:] synonym: "radical cations" RELATED [ChEBI:] synonym: "radical cation" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36875 is_a: CHEBI:36916 [Term] id: CHEBI:36879 name: inorganic radical cation synonym: "inorganic radical cations" RELATED [ChEBI:] synonym: "inorganic cation radical" RELATED [ChEBI:] is_a: CHEBI:36878 is_a: CHEBI:36874 [Term] id: CHEBI:30074 name: dibromine(.1+) def: "A diatomic bromine that has formula Br2." [] synonym: "Br2(.+)" RELATED [IUPAC:] synonym: "[Br2](.+)" RELATED [ChEBI:] synonym: "dibromine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZABTPRDHYVJNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49133 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:36889 [Term] id: CHEBI:29419 name: dichlorine(.1+) def: "A diatomic chlorine that has formula Cl2." [] synonym: "dichlorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2(.+)" RELATED [IUPAC:] synonym: "[Cl2](.+)" RELATED [ChEBI:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPYDCMMBWLZPDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:790 "Gmelin Registry Number" is_a: CHEBI:33435 is_a: CHEBI:36879 [Term] id: CHEBI:30237 name: difluorine(.1+) def: "A diatomic fluorine that has formula F2." [] synonym: "difluorine(1+)" RELATED [IUPAC:] synonym: "[F2](.+)" RELATED [ChEBI:] synonym: "F2(+)" RELATED [IUPAC:] synonym: "F2+" RELATED [NIST Chemistry WebBook:] synonym: "difluorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCZTVBPMAMPCIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217235 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:36890 [Term] id: CHEBI:36899 name: diiodine(.1+) def: "A diatomic iodine that has formula I2." [] synonym: "diiodine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[I2](.+)" RELATED [ChEBI:] synonym: "I2(.+)" RELATED [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWDXVHOURQOCIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25224 "Gmelin Registry Number" is_a: CHEBI:36891 is_a: CHEBI:36879 [Term] id: CHEBI:29293 name: dihydrogen(.1+) def: "An elemental hydrogen that has formula H2." [] synonym: "dihydrogen(1+)" RELATED [ChEBI:] synonym: "H2+" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(H2)(.+)" RELATED [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[H][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-90-6 "CAS Registry Number" is_a: CHEBI:33260 is_a: CHEBI:36879 [Term] id: CHEBI:29297 name: diprotium(.1+) def: "A dihydrogen(.1+) that has formula H2." [] synonym: "((1)H2)(.+)" RELATED [IUPAC:] synonym: "diprotium(1+)" RELATED [ChEBI:] synonym: "diprotium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[1H][1H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/q+1/i1+0H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-HXFQMGJMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29293 [Term] id: CHEBI:29295 name: dideuterium(.1+) def: "A dihydrogen(.1+) that has formula D2." [] synonym: "D2(.+)" RELATED [IUPAC:] synonym: "((2)H2)(.+)" RELATED [IUPAC:] synonym: "dideuterium(1+)" RELATED [ChEBI:] synonym: "dideuterium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "[2H][2H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/q+1/i1+1D" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-VVKOMZTBSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-84-8 "CAS Registry Number" is_a: CHEBI:29293 [Term] id: CHEBI:29296 name: ditritium(.1+) def: "A dihydrogen(.1+) that has formula T2." [] synonym: "((3)H2)(.+)" RELATED [IUPAC:] synonym: "ditritium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ditritium(1+)" RELATED [ChEBI:] synonym: "T2(.+)" RELATED [IUPAC:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "[3H][3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/q+1/i1+2T" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-JMRXTUGHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29293 [Term] id: CHEBI:29324 name: dihydridosulfur(.1+) def: "A sulfur hydride that has formula H2S." [] synonym: "sulfaniumyl" RELATED [IUPAC:] synonym: "H2S(.+)" RELATED [IUPAC:] synonym: "[SH2](.+)" RELATED [ChEBI:] synonym: "dihydridosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] synonym: "[H][S+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZLIRJTVVIBARZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:304 "Gmelin Registry Number" is_a: CHEBI:33535 is_a: CHEBI:36879 [Term] id: CHEBI:30446 name: dihydridotellurium(.1+) def: "A tellurium hydride that has formula H2Te." [] synonym: "[TeH2](.+)" RELATED [ChEBI:] synonym: "H2Te+" RELATED [NIST Chemistry WebBook:] synonym: "dihydridotellurium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te(.+)" RELATED [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OENMIUZLVPTFAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:59403-97-3 "CAS Registry Number" xref: Gmelin:396470 "Gmelin Registry Number" is_a: CHEBI:36649 is_a: CHEBI:36879 [Term] id: CHEBI:29276 name: dinitrogen(.1+) def: "A diatomic nitrogen that has formula N2." [] synonym: "N2(.+)" RELATED [IUPAC:] synonym: "dinitrogen(.1+)" EXACT [IUPAC:] synonym: "(N2)(.+)" RELATED [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N#[N+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLMUTJUZGFVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13966-04-6 "CAS Registry Number" xref: Gmelin:151 "Gmelin Registry Number" is_a: CHEBI:33266 is_a: CHEBI:36879 [Term] id: CHEBI:30492 name: dioxidaniumyl def: "An inorganic radical cation that has formula H2O2." [] synonym: "bis(hydridooxygen)(O--O)(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOOH(.+)" RELATED [IUPAC:] synonym: "dioxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[HOOH](.+)" RELATED [ChEBI:] synonym: "HOOH+" RELATED [NIST Chemistry WebBook:] synonym: "H2O2" RELATED FORMULA [ChEBI:] synonym: "O[OH+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2/c1-2/h1-2H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLOMDXCKVWDSAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1244812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:60593-56-8 "CAS Registry Number" xref: Gmelin:1244811 "Gmelin Registry Number" xref: Gmelin:873352 "Gmelin Registry Number" is_a: CHEBI:36879 [Term] id: CHEBI:29372 name: dioxygen(.1+) def: "A diatomic oxygen that has formula O2." [] synonym: "dioxidanyliumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(O2)(+)" RELATED [IUPAC:] synonym: "O2(.+)" RELATED [IUPAC:] synonym: "[O2](.+)" RELATED [ChEBI:] synonym: "dioxygen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O=[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMHJKRGRIJONSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33263 is_a: CHEBI:36879 [Term] id: CHEBI:33476 name: diphosphorus(.1+) def: "A diatomic phosphorus that has formula P2." [] synonym: "diphosphorus(.1+)" EXACT [ChEBI:] synonym: "diphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "P#P(.+)" RELATED [ChEBI:] synonym: "P2(+)" RELATED [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P#[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQBFINVLXKPNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33475 is_a: CHEBI:36879 [Term] id: CHEBI:29397 name: disulfur(.1+) def: "A diatomic sulfur that has formula S2." [] synonym: "sulfur dimer, positive ion" RELATED [NIST Chemistry WebBook:] synonym: "S2(.+)" RELATED [IUPAC:] synonym: "disulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S2](.+)" RELATED [ChEBI:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S=[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUWMVWRPXKPVMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100454 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-02-3 "CAS Registry Number" is_a: CHEBI:33412 is_a: CHEBI:36879 [Term] id: CHEBI:30221 name: helium(.1+) def: "A monoatomic helium that has formula He." [] synonym: "helium cation" RELATED [NIST Chemistry WebBook:] synonym: "helium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He(.+)" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLNXTEZOQCZJBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14234-48-1 "CAS Registry Number" xref: Gmelin:15191 "Gmelin Registry Number" is_a: CHEBI:33315 is_a: CHEBI:36879 [Term] id: CHEBI:29823 name: oxidosulfur(.1+) def: "A sulfur oxide that has formula OS." [] synonym: "oxidosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO(.+)" RELATED [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "O=[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OS/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYYOEZLVUNBAAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:667 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:48154 [Term] id: CHEBI:30137 name: trihydridoaluminium(.1+) def: "An aluminium hydride that has formula AlH3." [] synonym: "AlH3(.+)" RELATED [IUPAC:] synonym: "trihydridoaluminium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlH3](.+)" RELATED [ChEBI:] synonym: "alumaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UGETZQQDAYQULB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:81571 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:36879 [Term] id: CHEBI:30290 name: trihydridoantimony(.1+) def: "An antimony hydride that has formula H3Sb." [] synonym: "trihydridoantimony(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "SbH3(.+)" RELATED [IUPAC:] synonym: "[SbH3](.+)" RELATED [ChEBI:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJVZIKVABFTKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36879 is_a: CHEBI:36918 [Term] id: CHEBI:29841 name: trihydridoarsenic(.1+) def: "An arsenic hydride that has formula AsH3." [] synonym: "[AsH3](.+)" RELATED [ChEBI:] synonym: "arsaniumyl" RELATED [IUPAC:] synonym: "trihydridoarsenic(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3+" RELATED [NIST Chemistry WebBook:] synonym: "AsH3(.+)" RELATED [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKWZIUEGOOERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:600 "Gmelin Registry Number" xref: NIST Chemistry WebBook:127323-69-7 "CAS Registry Number" is_a: CHEBI:35822 is_a: CHEBI:36879 [Term] id: CHEBI:30423 name: trihydridobismuth(.1+) def: "A bismuth hydride that has formula BiH3." [] synonym: "[BiH3](.+)" RELATED [ChEBI:] synonym: "bismuthaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridobismuth(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3(.+)" RELATED [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MHGODZVRWHQISU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:430294 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:37197 [Term] id: CHEBI:30155 name: trihydridoboron(.1+) def: "A boron hydride that has formula BH3." [] synonym: "[BH3](.+)" RELATED [ChEBI:] synonym: "trihydridoboron(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3(.+)" RELATED [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H][B+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFJCDMOWXLUFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48887 "Gmelin Registry Number" is_a: CHEBI:33588 is_a: CHEBI:36879 [Term] id: CHEBI:29421 name: trihydridonitrogen(.1+) def: "A nitrogen hydride that has formula H3N." [] synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" RELATED [IUPAC:] synonym: "trihydridonitrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NH3)(.+)" RELATED [IUPAC:] synonym: "NH3(+)" RELATED [NIST Chemistry WebBook:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXDYOSCCLBVICI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19496-55-0 "CAS Registry Number" xref: Gmelin:80 "Gmelin Registry Number" is_a: CHEBI:35106 is_a: CHEBI:36879 [Term] id: CHEBI:30280 name: trihydridophosphorus(.1+) def: "A phosphorus hydride that has formula H3P." [] synonym: "[PH3](.+)" RELATED [ChEBI:] synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PH3(.+)" RELATED [IUPAC:] synonym: "trihydridophosphorus(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PH3+" RELATED [NIST Chemistry WebBook:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H][P+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3P/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTXZMINRCDLQKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:289 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97419-07-3 "CAS Registry Number" is_a: CHEBI:35879 is_a: CHEBI:36879 [Term] id: CHEBI:49988 name: krypton(.1+) def: "A monoatomic krypton that has formula Kr." [] synonym: "krypton(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "krypton cation" RELATED [NIST Chemistry WebBook:] synonym: "Kr(.+)" RELATED [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Kr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBLVWQHDVTIJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16915-28-9 "CAS Registry Number" is_a: CHEBI:49987 is_a: CHEBI:36879 [Term] id: CHEBI:49989 name: xenon(.1+) def: "A monoatomic xenon that has formula Xe." [] synonym: "xenon cation" RELATED [NIST Chemistry WebBook:] synonym: "xenon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xe(.+)" RELATED [IUPAC:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "[Xe+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Xe/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBOIVMQJBOLCJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24203-25-6 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49985 [Term] id: CHEBI:49992 name: argon(.1+) def: "A monoatomic argon that has formula Ar." [] synonym: "Ar(.+)" RELATED [IUPAC:] synonym: "argon cation" RELATED [NIST Chemistry WebBook:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ar/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJVBHCCEUWWHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14791-69-6 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49990 [Term] id: CHEBI:49996 name: neon(.1+) def: "A monoatomic neon that has formula Ne." [] synonym: "Ne(.+)" RELATED [IUPAC:] synonym: "neon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "neon cation" RELATED [NIST Chemistry WebBook:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ne/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LANGVOCUTJKVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14782-23-1 "CAS Registry Number" is_a: CHEBI:49994 is_a: CHEBI:36879 [Term] id: CHEBI:49998 name: radon(.1+) def: "A monoatomic radon that has formula Rn." [] synonym: "radon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn(.+)" RELATED [IUPAC:] synonym: "radon cation" RELATED [NIST Chemistry WebBook:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[Rn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJFSYGYNJBXNPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22541-65-7 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49999 [Term] id: CHEBI:30234 name: fluoridohydrogen(.1+) def: "A hydrogen halide that has formula HF." [] synonym: "HF(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HF" RELATED FORMULA [ChEBI:] synonym: "[F+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCZNJFDPFDGYDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12381-92-9 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:37140 [Term] id: CHEBI:36881 name: organic radical cation synonym: "organic radical cations" RELATED [ChEBI:] synonym: "organic cation radical" RELATED [ChEBI:] is_a: CHEBI:36880 is_a: CHEBI:25697 is_a: CHEBI:36874 [Term] id: CHEBI:29439 name: methaniumyl def: "An organic radical cation that has formula CH4." [] synonym: "tetrahydridocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4(.+)" RELATED [IUPAC:] synonym: "methaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH4](.+)" RELATED [ChEBI:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "[H][C+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEMLYXWOPCFOLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48895 "Gmelin Registry Number" xref: Beilstein:4122974 "Beilstein Registry Number" is_a: CHEBI:36881 [Term] id: CHEBI:29333 name: oxidocarbon(.1+) def: "An organic radical cation that has formula CO." [] synonym: "[CO](.+)" RELATED [ChEBI:] synonym: "oxidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO(.+)" RELATED [IUPAC:] synonym: "CO+" RELATED [NIST Chemistry WebBook:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOJPITGAFFYFJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:422 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36881 [Term] id: CHEBI:30254 name: sulfidocarbon(.1+) def: "An organic radical cation that has formula CS." [] synonym: "sulfidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon monosulfide, positive ion" RELATED [NIST Chemistry WebBook:] synonym: "CS(.+)" RELATED [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CS/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHBHNXWPWSYRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4124567 "Beilstein Registry Number" xref: Gmelin:81636 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12351-95-0 "CAS Registry Number" is_a: CHEBI:36881 [Term] id: CHEBI:62772 name: 5,6,7,8-tetrahydrobiopterin radical cation def: "An organic radical cation derived from 5,6,7,8-tetrahydrobiopterin." [] synonym: "BH3(.1+)" RELATED [ChEBI:] synonym: "BH4(.1+)" RELATED [ChEBI:] synonym: "tetrahydrobiopterin(.1+)" RELATED [ChEBI:] synonym: "tetrahydrobiopterin radical cation" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydrobiopterin(.1+)" RELATED [ChEBI:] synonym: "trihydrobiopterin(.1+)" RELATED [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSZCPZWKNZVOLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36881 relationship: has_functional_parent CHEBI:15372 [Term] id: CHEBI:36915 name: inorganic cation synonym: "inorganic cations" RELATED [ChEBI:] is_a: CHEBI:36914 is_a: CHEBI:36916 [Term] id: CHEBI:60242 name: monovalent inorganic cation def: "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of one." [] is_a: CHEBI:36915 [Term] id: CHEBI:64641 name: divalent inorganic cation def: "An inorganic cation with a valency of two." [] is_a: CHEBI:36915 [Term] id: CHEBI:64712 name: trivalent inorganic cation def: "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of three." [] is_a: CHEBI:36915 [Term] id: CHEBI:25697 name: organic cation synonym: "organic cations" RELATED [ChEBI:] is_a: CHEBI:25699 is_a: CHEBI:36916 [Term] id: CHEBI:16366 name: anthocyanidin cation alt_id: CHEBI:13837 alt_id: CHEBI:2751 alt_id: CHEBI:22572 def: "Aglycons of anthocyanin cations; they are oxygenated derivatives of flavylium (2-phenylchromenylium)." [] synonym: "anthocyanidin cations" RELATED [ChEBI:] synonym: "anthocyanidins" EXACT IUPAC_NAME [IUPAC:] synonym: "anthocyanidin" RELATED [UniProt:] synonym: "Anthocyanidin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02003 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36121 is_a: CHEBI:25697 [Term] id: CHEBI:35218 name: anthocyanin cation def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield anthocyanidins as coloured aglycons." [] synonym: "anthocyanin cations" RELATED [ChEBI:] synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:16366 is_a: CHEBI:24400 [Term] id: CHEBI:38697 name: anthocyanins def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins." [] relationship: has_functional_parent CHEBI:38695 relationship: has_part CHEBI:35218 is_a: CHEBI:47916 [Term] id: CHEBI:27475 name: cyanidin 3-O-beta-D-galactoside alt_id: CHEBI:3973 alt_id: CHEBI:23428 def: "A beta-D-galactoside that has formula C21H21O11." [] synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-galactoside" RELATED [KEGG COMPOUND:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:771902 "ChEMBL COMPOUND" xref: Beilstein:3920159 "Beilstein Registry Number" xref: KEGG COMPOUND:C08647 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:28034 is_a: CHEBI:35218 [Term] id: CHEBI:16596 name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside alt_id: CHEBI:14040 alt_id: CHEBI:3977 alt_id: CHEBI:31443 alt_id: CHEBI:23432 def: "A rutinoside that has formula C33H41O20." [] synonym: "3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C33H41O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/p+1/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVQFVIMSXBCOT-FCOOFPANSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12646 "KEGG COMPOUND" xref: KEGG COMPOUND:135558-26-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:26587 is_a: CHEBI:35218 relationship: is_conjugate_acid_of CHEBI:57830 [Term] id: CHEBI:28426 name: cyanidin 3-O-beta-D-glucoside alt_id: CHEBI:3974 alt_id: CHEBI:23429 def: "An anthocyanin cation that has formula C21H21O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Cyanidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:537494 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08604 "KEGG COMPOUND" xref: KEGG COMPOUND:7084-24-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 is_a: CHEBI:22798 relationship: is_conjugate_acid_of CHEBI:61318 [Term] id: CHEBI:28215 name: cyanidin 3,3',5-tri-O-glucoside alt_id: CHEBI:3971 alt_id: CHEBI:23426 def: "An anthocyanin cation that has formula C33H41O21." [] synonym: "5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3,5,3'-tri-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H41O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOEXTKFPTHFWDY-PQFOCHFESA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:88110-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C08629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 [Term] id: CHEBI:31967 name: pelargonidin 3-O-beta-D-glucoside def: "An anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [ChEBI:] synonym: "Pelargonidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin-3-glucoside" RELATED [ChemIDplus:] synonym: "Pelargonidin-3-glucopyranoside" RELATED [ChemIDplus:] synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "Pelargonidin 3-glucoside" RELATED [KEGG COMPOUND:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3919123 "Beilstein Registry Number" xref: KEGG COMPOUND:18466-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C12137 "KEGG COMPOUND" xref: Beilstein:1672351 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:25863 is_a: CHEBI:35218 is_a: CHEBI:22798 [Term] id: CHEBI:3978 name: cyanin def: "An anthocyanin cation that has formula C27H31O16." [] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanin" EXACT [KEGG COMPOUND:] synonym: "Cyanidin 3,5-O-diglucoside" RELATED [KEGG COMPOUND:] synonym: "C27H31O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1417221 "Beilstein Registry Number" xref: KEGG COMPOUND:C08639 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 is_a: CHEBI:22798 [Term] id: CHEBI:28064 name: cyanidin 3-O-rutinoside alt_id: CHEBI:23430 alt_id: CHEBI:3975 def: "A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position." [] synonym: "Cyanidin 3-rhamnoglucoside" RELATED [ChEBI:] synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-rutinoside" EXACT [KEGG COMPOUND:] synonym: "C27H31O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:585203 "ChEMBL COMPOUND" xref: Beilstein:3891512 "Beilstein Registry Number" xref: KEGG COMPOUND:C08620 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 relationship: is_conjugate_acid_of CHEBI:58546 is_a: CHEBI:26587 [Term] id: CHEBI:32115 name: salvianin def: "An anthocyanin cation that has formula C42H41O24." [] synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)" RELATED [ChEBI:] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Salvianin" EXACT [KEGG COMPOUND:] synonym: "C42H41O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJBHNEIXNNZROX-QBMVVDGVSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12647 "KEGG COMPOUND" xref: Beilstein:4647313 "Beilstein Registry Number" is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:25863 [Term] id: CHEBI:31121 name: 4'''-demalonylsalvianin def: "An anthocyanin cation that has formula C39H39O21." [] synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)" RELATED [ChEBI:] synonym: "Monodemalonylsalvianin" RELATED [KEGG COMPOUND:] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'''-Demalonylsalvianin" EXACT [KEGG COMPOUND:] synonym: "C39H39O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4645651 "Beilstein Registry Number" xref: KEGG COMPOUND:168753-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C12641 "KEGG COMPOUND" is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:25863 relationship: is_conjugate_acid_of CHEBI:58638 [Term] id: CHEBI:31966 name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside def: "An anthocyanin cation that has formula C36H37O18." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [IUBMB:] synonym: "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C36H37O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLMLJXCGLXOIJ-AQAMAIGXSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:168753-26-2 "CAS Registry Number" xref: KEGG COMPOUND:C12640 "KEGG COMPOUND" xref: Beilstein:3873730 "Beilstein Registry Number" is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:25863 relationship: is_conjugate_acid_of CHEBI:58640 [Term] id: CHEBI:55334 name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside def: "A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position." [] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)" RELATED [KEGG COMPOUND:] synonym: "C24H23O15" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNFHDAUGLIPVPU-XQKZCQIMSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:9375998 "Beilstein Registry Number" xref: KEGG COMPOUND:C16301 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28436 is_a: CHEBI:35218 relationship: is_conjugate_acid_of CHEBI:58911 [Term] id: CHEBI:55455 name: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups." [] synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Delphinidin 3,5-diglucoside" RELATED [KEGG COMPOUND:] synonym: "Delphin" RELATED [ChEBI:] synonym: "C27H31O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCTGXGVGJYACEI-LCENJUANSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:12857844 "PubMed citation" xref: KEGG COMPOUND:C16312 "KEGG COMPOUND" xref: Beilstein:3839910 "Beilstein Registry Number" is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:28436 is_a: CHEBI:22798 [Term] id: CHEBI:55336 name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions." [] synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H33O20" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLZPXCREROAPG-YEQKKNNOSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16304 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28436 is_a: CHEBI:35218 relationship: is_conjugate_acid_of CHEBI:58913 [Term] id: CHEBI:55335 name: ternatin C5 def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions." [] synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43O25" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWJFYJOBVFTF-KTEHMMPASA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16303 "KEGG COMPOUND" xref: Beilstein:8251360 "Beilstein Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28436 is_a: CHEBI:35218 relationship: is_conjugate_acid_of CHEBI:58912 [Term] id: CHEBI:55456 name: delphinidin 3,3',5-tri-O-glucoside def: "An anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups." [] synonym: "Delphinidin 3,5,3'-triglucoside" RELATED [KEGG COMPOUND:] synonym: "C33H41O22" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDAVXGXZAIUFTB-KCRRSQHJSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:5373533 "Beilstein Registry Number" xref: CiteXplore:12857844 "PubMed citation" xref: KEGG COMPOUND:C16314 "KEGG COMPOUND" is_a: CHEBI:35218 is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28436 [Term] id: CHEBI:31965 name: pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "C24H23O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLZUBCUKXQFBKB-JZWLZXDTSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12642 "KEGG COMPOUND" xref: KEGG COMPOUND:165070-68-8 "CAS Registry Number" xref: Beilstein:4914695 "Beilstein Registry Number" is_a: CHEBI:35218 is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:25863 [Term] id: CHEBI:31442 name: cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "Cyanidin-3-(6'-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-(6'-O-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "C24H23O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROQLTZUOXIQBDO-JZWLZXDTSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4914838 "Beilstein Registry Number" xref: KEGG COMPOUND:C12643 "KEGG COMPOUND" xref: KEGG COMPOUND:171828-62-9 "CAS Registry Number" is_a: CHEBI:35218 is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:27843 [Term] id: CHEBI:31463 name: delphinidin 3-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Delphinidin 3-glucoside" RELATED [KEGG COMPOUND:] synonym: "Delphinidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H21O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XENHPQQLDPAYIJ-PEVLUNPASA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1695888 "Beilstein Registry Number" xref: KEGG COMPOUND:50986-17-9 "CAS Registry Number" xref: ChEMBL:603060 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12138 "KEGG COMPOUND" is_a: CHEBI:22798 is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:28436 [Term] id: CHEBI:31968 name: pelargonidin 3-O-rutinoside def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Pelargonidin 3-O-rutinoside" EXACT [KEGG COMPOUND:] synonym: "C27H31O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFYOHQQBIKDHFT-ASZXTAQUSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12644 "KEGG COMPOUND" is_a: CHEBI:35218 is_a: CHEBI:26587 relationship: is_conjugate_acid_of CHEBI:60048 [Term] id: CHEBI:31969 name: pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position." [] synonym: "Pelargonidin 3-rutinoside-5-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H41O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMOEUVNNYCFEO-WYHZMSGGSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12645 "KEGG COMPOUND" xref: KEGG COMPOUND:202338-79-2 "CAS Registry Number" xref: Beilstein:1418244 "Beilstein Registry Number" is_a: CHEBI:35218 is_a: CHEBI:26587 is_a: CHEBI:22798 relationship: is_conjugate_acid_of CHEBI:60001 [Term] id: CHEBI:61505 name: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside def: "An anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C27H29O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLKOQFLYESIQLL-ZJNQYPEASA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35218 relationship: has_functional_parent CHEBI:27843 relationship: is_conjugate_acid_of CHEBI:61317 is_a: CHEBI:22798 [Term] id: CHEBI:36113 name: 3-hydroxy-2-phenylchromenylium def: "An anthocyanidin cation that has formula C15H11O2." [] synonym: "3-hydroxy-2-phenylchromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2ccccc2[o+]c1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYLGOENUAIGTQA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1378417 "Beilstein Registry Number" is_a: CHEBI:16366 [Term] id: CHEBI:6584 name: luteolinidin def: "An anthocyanidin cation that has formula C15H11O5." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolinidin" EXACT [KEGG COMPOUND:] synonym: "C15H11O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08652 "KEGG COMPOUND" xref: ChEMBL:811794 "ChEMBL COMPOUND" is_a: CHEBI:16366 [Term] id: CHEBI:38695 name: anthocyanidin def: "Aglycons of anthocyanins; they are oxygenated derivatives of flavylium (2-phenylchromenylium) salts." [] synonym: "anthocyanidins" RELATED [ChEBI:] is_a: CHEBI:47916 relationship: has_part CHEBI:16366 [Term] id: CHEBI:60835 name: leucoanthocyanidin def: "Leucoanthocyanidins are flavans hydroxy-substituted at C-2 and C-3. Further oxygenation may be present at other ring positions." [] synonym: "3,4-dihydroxyflavans" RELATED [ChEBI:] synonym: "flavan-3,4-diol" RELATED [ChEBI:] synonym: "leucoanthocyanidins" RELATED [ChEBI:] synonym: "flavan-3,4-diols" RELATED [ChEBI:] synonym: "3,4-dihydroxyflavan" RELATED [SUBMITTER:] synonym: "C15H5O3R9" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:38695 is_a: CHEBI:38672 [Term] id: CHEBI:25863 name: pelargonidin def: "An anthocyanidin cation that has formula C15H11O5." [] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonidin" EXACT [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [ChemIDplus:] synonym: "C15H11O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVFMGWDSJLBXDZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" xref: Wikipedia:Pelargonidin "Wikipedia" xref: LIPID MAPS:LMPK12010003 "LIPID MAPS instance" xref: ChemIDplus:7690-51-9 "CAS Registry Number" xref: Beilstein:1688614 "Beilstein Registry Number" xref: ChEMBL:771855 "ChEMBL COMPOUND" is_a: CHEBI:16366 [Term] id: CHEBI:27843 name: cyanidin(1+) alt_id: CHEBI:3970 alt_id: CHEBI:23425 def: "An anthocyanidin cation that has formula C15H11O6." [] synonym: "Cyanidin" RELATED [ChemIDplus:] synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [IUPAC:] synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [ChemIDplus:] synonym: "3,3',4',5,7-pentahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin" RELATED [KEGG COMPOUND:] synonym: "Cyanidine" RELATED [KEGG COMPOUND:] synonym: "Cyanidol" RELATED [KEGG COMPOUND:] synonym: "C15H11O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVZSMAEJFVWIL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:537497 "ChEMBL COMPOUND" xref: ChemIDplus:13306-05-3 "CAS Registry Number" xref: LIPID MAPS:LMPK12010002 "LIPID MAPS instance" xref: KEGG COMPOUND:C05905 "KEGG COMPOUND" xref: Beilstein:1690254 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36121 is_a: CHEBI:16366 [Term] id: CHEBI:27898 name: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) alt_id: CHEBI:23427 alt_id: CHEBI:3972 def: "A xylosylgalactoside that has formula C32H39O20." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)" RELATED [KEGG COMPOUND:] synonym: "C32H39O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHCBDLMLRVOBZ-KMLVFDMGSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:60029-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C08612 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:27351 [Term] id: CHEBI:28090 name: 6-hydroxycyanidin alt_id: CHEBI:20723 alt_id: CHEBI:2188 relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:16366 [Term] id: CHEBI:61317 name: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside" RELATED [UniProt:] synonym: "C27H28O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLKOQFLYESIQLL-ZJNQYPEASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18829982 "PubMed citation" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:51978 relationship: is_conjugate_base_of CHEBI:61505 [Term] id: CHEBI:28436 name: delphinidin alt_id: CHEBI:4382 alt_id: CHEBI:23600 def: "An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position." [] synonym: "3,3',4',5,5',7-Hexahydroxyflavylium" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O7" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKHRCGUTYDNCLE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13270-61-6 "CAS Registry Number" xref: Beilstein:1691007 "Beilstein Registry Number" xref: ChEBI:LMPK12010001 "LIPID MAPS instance" xref: ChEMBL:537446 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05908 "KEGG COMPOUND" is_a: CHEBI:16366 [Term] id: CHEBI:22569 name: anthocyanidin glucoside synonym: "anthocyanidin glucosides" RELATED [ChEBI:] is_a: CHEBI:16366 [Term] id: CHEBI:17178 name: anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside alt_id: CHEBI:13838 alt_id: CHEBI:22567 alt_id: CHEBI:2752 synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:22569 [Term] id: CHEBI:15764 name: anthocyanidin 3,5-diglucoside alt_id: CHEBI:2753 alt_id: CHEBI:22570 alt_id: CHEBI:13839 synonym: "Anthocyanidin-3,5-diglucoside" RELATED [KEGG COMPOUND:] synonym: "C27H29O15R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06361 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57503 is_a: CHEBI:22569 [Term] id: CHEBI:16307 name: anthocyanidin 3-O-beta-D-glucoside alt_id: CHEBI:13840 alt_id: CHEBI:22571 alt_id: CHEBI:2754 def: "An anthocyanidin glucoside having the glucosyl residue at the 3-position attached via a beta-linkage." [] synonym: "Anthocyanidin-3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Anthocyanidin-3-O-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H19O10R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03940 "KEGG COMPOUND" is_a: CHEBI:22569 [Term] id: CHEBI:55410 name: anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanidin glucoside having a 6-O-malonylglucosyl residue at the 3-position attached via a beta-linkage." [] synonym: "Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "C24H21O13R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15540 "KEGG COMPOUND" is_a: CHEBI:22569 [Term] id: CHEBI:48596 name: triphenylsulfonium def: "A sulfonium compound that has formula C18H15S." [] synonym: "triphenylsulfonium(1+)" RELATED [ChEBI:] synonym: "triphenylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOQLWBIJZDHET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1881698 "Beilstein Registry Number" xref: Gmelin:262627 "Gmelin Registry Number" is_a: CHEBI:25697 is_a: CHEBI:26830 [Term] id: CHEBI:48598 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium def: "A thiophenium compound that has formula C12H15OS." [] synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15OS" RELATED FORMULA [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMMIZNKPCLNGSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1427839 "Beilstein Registry Number" is_a: CHEBI:25697 is_a: CHEBI:48599 [Term] id: CHEBI:50334 name: pyridinium ion synonym: "pyridinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:26421 [Term] id: CHEBI:32914 name: cetylpyridinium def: "A pyridinium ion that has formula C21H38N." [] synonym: "1-hexadecylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hexadecylpyridinium" RELATED [ChemIDplus:] synonym: "C21H38N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEUSVAOJNUQRTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1431415 "Beilstein Registry Number" xref: ChEMBL:214108 "ChEMBL COMPOUND" xref: ChemIDplus:7773-52-6 "CAS Registry Number" xref: Gmelin:342398 "Gmelin Registry Number" is_a: CHEBI:50334 [Term] id: CHEBI:38006 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium def: "A pyridinium ion that has formula C17H21N2." [] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium" RELATED [IUPAC:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPZBIVKZLHGQNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4143090 "Beilstein Registry Number" xref: Gmelin:1150306 "Gmelin Registry Number" xref: ChEMBL:686996 "ChEMBL COMPOUND" is_a: CHEBI:50334 [Term] id: CHEBI:38008 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium def: "A pyridinium ion that has formula C17H21N2." [] synonym: "2-(dimethylaminostyryl)-1-ethylpyridinium" RELATED [ChemIDplus:] synonym: "Daspei" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-dimethylaminostyryl)-1-ethylpyridinium" EXACT [ChemIDplus:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZWMLCVBIUHDKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:771561 "ChEMBL COMPOUND" xref: ChemIDplus:42457-53-4 "CAS Registry Number" xref: Beilstein:4144847 "Beilstein Registry Number" is_a: CHEBI:50334 [Term] id: CHEBI:8354 name: pralidoxime def: "A pyridinium ion that has formula C7H9N2O." [] synonym: "pralidoxime" RELATED INN [ChemIDplus:] synonym: "Pralidoximum" RELATED [ChemIDplus:] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pralidoxime" EXACT [KEGG COMPOUND:] synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6735-59-7 "CAS Registry Number" xref: KEGG COMPOUND:6735-59-7 "CAS Registry Number" xref: Beilstein:1526531 "Beilstein Registry Number" xref: DrugBank:DB00733 "DrugBank" xref: KEGG COMPOUND:C07400 "KEGG COMPOUND" xref: ChEMBL:459778 "ChEMBL COMPOUND" relationship: has_role CHEBI:38323 relationship: has_role CHEBI:50241 is_a: CHEBI:50334 [Term] id: CHEBI:52248 name: QPYMe2 fluorescent dye def: "A pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium." [] synonym: "6-(dimethylamino)-2,10-bis(1-methylpyridinium-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "QpyMe2" RELATED [ChEBI:] synonym: "C25H26N5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N5/c1-26(2)25-29-15-9-21(19-5-11-27(3)12-6-19)17-23(29)24-18-22(10-16-30(24)25)20-7-13-28(4)14-8-20/h5-18H,1-4H3/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=YWPVYSDTPFSNCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52783 name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position." [] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N2/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3/h4-13H,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJWUQHBYOGZTTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:772557 "ChEMBL COMPOUND" xref: Beilstein:3908606 "Beilstein Registry Number" is_a: CHEBI:32876 is_a: CHEBI:50334 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52816 name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position." [] synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H79N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEJDJGWZQZQVEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 is_a: CHEBI:32876 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52920 name: 4-(4-diethylaminostyryl)-1-methylpyridinium def: "A pyridinium cation having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." [] synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-diethylaminostyryl)-1-methylpyridinium cation" RELATED [ChEBI:] synonym: "C18H23N2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCVVPMYSGPISC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6094997 "Beilstein Registry Number" is_a: CHEBI:32876 relationship: has_role CHEBI:51217 is_a: CHEBI:50334 [Term] id: CHEBI:641 name: N-methyl-4-phenylpyridinium def: "A pyridinium ion having a phenyl substituent at the 4-position." [] synonym: "1-Methyl-4-phenylpyridinium" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-4-phenylpyridine" RELATED [KEGG COMPOUND:] synonym: "Cyperquat" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-4-phenylpyridinium ion" RELATED [ChemIDplus:] synonym: "1-methyl-4-phenylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMGYKKMPNATWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:48134-75-4 "CAS Registry Number" xref: KEGG COMPOUND:C11310 "KEGG COMPOUND" xref: Beilstein:1618932 "Beilstein Registry Number" xref: ChemIDplus:48134-75-4 "CAS Registry Number" xref: ChEMBL:212861 "ChEMBL COMPOUND" xref: Gmelin:329608 "Gmelin Registry Number" is_a: CHEBI:50334 [Term] id: CHEBI:57975 name: 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium def: "A pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen." [] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium(1+)" RELATED [ChEBI:] synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium cation" RELATED [ChEBI:] synonym: "C14H18N3O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PINBHFPAOLBYDE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 [Term] id: CHEBI:50521 name: N-methylnicotinic acid def: "A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen." [] synonym: "3-carboxy-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3904771 "Beilstein Registry Number" xref: Reaxys:3904771 "Reaxys Registry Number" xref: HMDB:HMDB00875 "HMDB" xref: ChEMBL:761035 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:18123 is_a: CHEBI:50334 [Term] id: CHEBI:16797 name: 1-methylnicotinamide alt_id: CHEBI:646 alt_id: CHEBI:11267 alt_id: CHEBI:18635 def: "A pyridinium ion comprising nicotinamide having a methyl group at the 1-position." [] synonym: "N(1)-Methylnicotinamide" RELATED [ChemIDplus:] synonym: "3-(Aminocarbonyl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "Trigonellinamide" RELATED [ChemIDplus:] synonym: "1-methylnicotinamide cation" RELATED [ChEBI:] synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "C7H9N2O" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:3540351 "Reaxys Registry Number" xref: ChemIDplus:3106-60-3 "CAS Registry Number" xref: ChEMBL:213559 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02918 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17154 is_a: CHEBI:50334 [Term] id: CHEBI:64160 name: 2-methyl-6-(phenylethynyl)pyridinium(1+) def: "A pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen." [] synonym: "6-methyl-2-(phenylethynyl)pyridinium cation" RELATED [ChEBI:] synonym: "MPEP(1+)" RELATED [ChEBI:] synonym: "6-methyl-2-(phenylethynyl)pyridinium(1+)" RELATED [ChEBI:] synonym: "2-methyl-6-(phenylethynyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "MPEP cation" RELATED [ChEBI:] synonym: "2-methyl-6-(phenylethynyl)pyridinium cation" RELATED [ChEBI:] synonym: "C14H12N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc([nH+]1)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEWKHUASLBMWRE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 relationship: is_conjugate_acid_of CHEBI:64159 [Term] id: CHEBI:64366 name: isodesmosine def: "A pyridinium ion obtained by formal condensation of four molecules of lysine." [] synonym: "2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium" RELATED [ChemIDplus:] synonym: "Ide" RELATED [ChEBI:] synonym: "6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium-1-yl]norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-[3,5-bis(3-amino-4-hydroxy-4-oxobutyl)-2-(4-amino-5-hydroxy-5-oxopentyl)pyridin-1-ium-1-yl]hexanoic acid" RELATED [HMDB:] synonym: "C24H40N5O8" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGXCTRIQQODGIZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:21621489 "PubMed citation" xref: CiteXplore:21415130 "PubMed citation" xref: CiteXplore:21757624 "PubMed citation" xref: CiteXplore:19178285 "PubMed citation" xref: CiteXplore:21726534 "PubMed citation" xref: CiteXplore:21153833 "PubMed citation" xref: Reaxys:4074233 "Reaxys Registry Number" xref: HMDB:HMDB00739 "HMDB" xref: CiteXplore:21999391 "PubMed citation" xref: CiteXplore:20361748 "PubMed citation" xref: ChemIDplus:991-01-5 "CAS Registry Number" xref: CiteXplore:21965222 "PubMed citation" xref: CiteXplore:22088351 "PubMed citation" xref: CiteXplore:20625235 "PubMed citation" xref: CiteXplore:21887606 "PubMed citation" xref: Wikipedia:Isodesmosine "Wikipedia" xref: CiteXplore:21793711 "PubMed citation" is_a: CHEBI:50334 is_a: CHEBI:53079 relationship: has_role CHEBI:59163 [Term] id: CHEBI:50343 name: diazonium ion synonym: "diazonium ions" RELATED [ChEBI:] synonym: "diazonium ion" EXACT [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:53507 name: aromatic diazonium ion def: "A diazonium ion where one of the diazonium nitrogen atoms is connected to an aromatic group." [] synonym: "aryldiazonium ions" RELATED [ChEBI:] synonym: "aromatic diazonium ions" RELATED [ChEBI:] synonym: "aryldiazonium ion" RELATED [SUBMITTER:] is_a: CHEBI:50343 [Term] id: CHEBI:38898 name: 4-(dimethylamino)benzenediazonium def: "An aromatic diazonium ion that has formula C8H10N3." [] synonym: "4-(dimethylamino)benzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOXBCYIWIODTKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:328707 "Gmelin Registry Number" xref: Beilstein:1841931 "Beilstein Registry Number" is_a: CHEBI:53507 [Term] id: CHEBI:55364 name: ABA diazonium def: "The aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid)." [] synonym: "4-arsonobenzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA diazonium cation" RELATED [ChEBI:] synonym: "C6H6AsN2O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIBBCSPEXMNFQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:2580007 "PubMed citation" xref: Beilstein:3668569 "Beilstein Registry Number" xref: CiteXplore:7868912 "PubMed citation" xref: CiteXplore:6454743 "PubMed citation" is_a: CHEBI:53507 is_a: CHEBI:33406 [Term] id: CHEBI:64447 name: (2-diazoniophenyl)arsonate def: "The aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid." [] synonym: "hydrogen (2-diazoniophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-benzenediazonium-2-arsonate" RELATED [ChEBI:] synonym: "o-azobenzenearsonate" RELATED [ChEBI:] synonym: "ortho-azobenzenearsonate" RELATED [ChEBI:] synonym: "(o-diazoniophenyl)arsonate" RELATED [ChEBI:] synonym: "phenyldiazonium-2-arsonate" RELATED [ChEBI:] synonym: "C6H5AsN2O3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])(=O)c1ccccc1[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5AsN2O3/c8-9-6-4-2-1-3-5(6)7(10,11)12/h1-4H,(H-,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUIBTWXAZHDHTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_role CHEBI:59174 relationship: has_functional_parent CHEBI:64449 [Term] id: CHEBI:64660 name: [2-(hydroxyarsinato)phenyl]azo group def: "A phenylazo group in which the phenyl ring is substituted at the ortho position with a monodeprotonated arsono group." [] synonym: "[2-(hydroxyarsinato)phenyl]diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "o-azobenzenearsonate" RELATED [ChEBI:] synonym: "ortho-azobenzenearsonate" RELATED [ChEBI:] synonym: "C6H5AsN2O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64447 is_a: CHEBI:64775 [Term] id: CHEBI:64451 name: (4-diazoniophenyl)arsonate def: "The aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid." [] synonym: "phenyldiazonium-4-arsonate" RELATED [ChEBI:] synonym: "hydrogen (4-diazoniophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-benzenediazonium-4-arsonate" RELATED [ChEBI:] synonym: "(p-diazoniophenyl)arsonate" RELATED [ChEBI:] synonym: "p-azobenzenearsonate" RELATED [ChEBI:] synonym: "para-azobenzenearsonate" RELATED [ChEBI:] synonym: "C6H5AsN2O3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIBBCSPEXMNFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_functional_parent CHEBI:64449 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64661 name: [4-(hydroxyarsinato)phenyl]azo group is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64451 is_a: CHEBI:64775 [Term] id: CHEBI:64466 name: benzenediazonium def: "The aromatic diazonium ion formed from diazotisation of aniline." [] synonym: "benzeneazo" RELATED [ChEBI:] synonym: "phenyldiazonium" RELATED [ChEBI:] synonym: "benzenediazonium cation" RELATED [ChEBI:] synonym: "benzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2" RELATED FORMULA [ChEBI:] synonym: "N#[N+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZVQWNPBGYCGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22401292 "PubMed citation" xref: CiteXplore:21210680 "PubMed citation" xref: CiteXplore:13912955 "PubMed citation" xref: CiteXplore:21559535 "PubMed citation" xref: ChemIDplus:2684-02-8 "CAS Registry Number" is_a: CHEBI:53507 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64467 name: 2-nitrobenzenediazonium def: "The aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline." [] synonym: "2-nitrobenzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitrophenyldiazonium" RELATED [ChEBI:] synonym: "ortho-nitrobenzeneazo" RELATED [ChEBI:] synonym: "o-nitrobenzeneazo" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccccc1[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYTSDBGAHOKDHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25910-37-6 "CAS Registry Number" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64664 name: (2-nitrophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the ortho position with a nitro group." [] synonym: "(2-nitrophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-nitrobenzeneazo" RELATED [ChEBI:] synonym: "o-nitrobenzeneazo" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64467 [Term] id: CHEBI:64468 name: 3-nitrobenzenediazonium def: "The aromatic diazonium ion formed from diazotisation of the amino group in 3-nitroaniline." [] synonym: "m-nitrobenzeneazo" RELATED [ChEBI:] synonym: "3-nitrobenzenediazonium cation" RELATED [ChEBI:] synonym: "meta-nitrobenzeneazo" RELATED [ChEBI:] synonym: "3-nitrophenyldiazonium" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cccc(c1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTZGBPAXEKEBSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1683014 "Reaxys Registry Number" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 [Term] id: CHEBI:64665 name: (3-nitrophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the meta position with a nitro group." [] synonym: "m-nitrobenzeneazo" RELATED [ChEBI:] synonym: "(3-nitrophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "meta-nitrobenzeneazo" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64468 [Term] id: CHEBI:64469 name: 4-nitrobenzenediazonium def: "The aromatic diazonium ion formed from diazotisation of the amino group in 4-nitroaniline." [] synonym: "4-nitrobenzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrophenyldiazonium" RELATED [ChemIDplus:] synonym: "4-nitrobenzenediazonium cation" RELATED [ChEBI:] synonym: "p-nitrobenzeneazo" RELATED [ChEBI:] synonym: "para-nitrobenzeneazo" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMFHHGKLRTCBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14368-49-1 "CAS Registry Number" xref: Reaxys:1457114 "Reaxys Registry Number" xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:53507 [Term] id: CHEBI:64666 name: (4-nitrophenyl)azo group def: "A phenylazo group in which the phenyl ring is substituted at the para position with a nitro group." [] synonym: "p-nitrobenzeneazo" RELATED [ChEBI:] synonym: "(4-nitrophenyl)diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "para-nitrobenzeneazo" RELATED [ChEBI:] synonym: "C6H4N3O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 relationship: is_substituent_group_from CHEBI:64469 [Term] id: CHEBI:50508 name: phentermine(1+) def: "An organic cation that has formula C10H16N." [] synonym: "C10H16N" RELATED FORMULA [ChEBI:] synonym: "CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:8080 [Term] id: CHEBI:29437 name: methylium def: "An organic cation that has formula CH3." [] synonym: "methylium" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3(+)" RELATED [IUPAC:] synonym: "[CH3](+)" RELATED [ChEBI:] synonym: "trihydridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHDUIDUEUEQND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14531-53-4 "CAS Registry Number" xref: Beilstein:1839325 "Beilstein Registry Number" xref: Gmelin:48893 "Gmelin Registry Number" is_a: CHEBI:25697 [Term] id: CHEBI:29307 name: nitridocarbon(1+) def: "An organic cation that has formula CN." [] synonym: "azanylidynemethylium" EXACT IUPAC_NAME [IUPAC:] synonym: "CN(+)" RELATED [IUPAC:] synonym: "nitridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanogen cation" RELATED [NIST Chemistry WebBook:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "[C+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKCCODPFBDGPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12539-57-0 "CAS Registry Number" xref: Beilstein:4123672 "Beilstein Registry Number" is_a: CHEBI:25697 [Term] id: CHEBI:51674 name: 8-benzyloxy-5,7-diphenylquinoline(1+) def: "An organic cation that has formula C28H22NO." [] synonym: "8-(benzyloxy)-5,7-diphenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Benzyloxy-5,7-diphenylquinoline protonated" RELATED [ChEBI:] synonym: "C28H22NO" RELATED FORMULA [ChEBI:] synonym: "C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:11044600 "Beilstein Registry Number" is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:51673 [Term] id: CHEBI:52145 name: pyrrolidinium ion def: "The ion formed by protonating nitrogen in pyrrolidine." [] synonym: "pyrrolidinium ions" RELATED [ChEBI:] synonym: "pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] synonym: "C1CC[NH2+]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:38260 relationship: is_conjugate_acid_of CHEBI:33135 [Term] id: CHEBI:52146 name: clemizole(1+) def: "A pyrrolidinium ion that has formula C19H21ClN3." [] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:52145 relationship: is_conjugate_acid_of CHEBI:52140 [Term] id: CHEBI:347401 name: pentolinium ion def: "A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension." [] synonym: "Pentolonum" RELATED [ChemIDplus:] synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentolonium" RELATED [ChemIDplus:] synonym: "pentolineum" RELATED [ChEBI:] synonym: "C15H32N2" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSBSKEQEUFOSDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3905671 "Beilstein Registry Number" xref: DrugBank:DB01090 "DrugBank" xref: ChemIDplus:144-44-5 "CAS Registry Number" xref: Wikipedia:Pentolinium "Wikipedia" relationship: has_part CHEBI:52145 is_a: CHEBI:25697 [Term] id: CHEBI:9494 name: tetramethylrosamine def: "An organic cation that has formula C24H24ClN2O." [] synonym: "Tetramethylrosamine" EXACT [KEGG COMPOUND:] synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUDZMIGAJMGETI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11622 "KEGG COMPOUND" xref: ChEMBL:561065 "ChEMBL COMPOUND" is_a: CHEBI:25697 [Term] id: CHEBI:52160 name: procaine(1+) def: "An organic cation that is the monoprotonated form of procaine." [] synonym: "4-amino-benzoic acid 2-diethylammonio-ethyl ester monocation" RELATED [ChEBI:] synonym: "C13H21N2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3674525 "Beilstein Registry Number" xref: Reaxys:3674525 "Reaxys Registry Number" is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:8430 [Term] id: CHEBI:52168 name: nile blue(1+) def: "An organic heterotetracyclic compound that has formula C20H20N3O." [] synonym: "5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "nile blue cation" RELATED [ChEBI:] synonym: "C20H20N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFQNYSNCQZCISU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3912711 "Beilstein Registry Number" is_a: CHEBI:25697 is_a: CHEBI:38163 [Term] id: CHEBI:52185 name: oxazine-750 def: "An organic heterohexacyclic compound that has formula C24H24N3O." [] synonym: "14-(ethylamino)-2,3,6,7-tetrahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-16-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxazin 750" RELATED [ChEBI:] synonym: "OX750" RELATED [ChemIDplus:] synonym: "Oxazine 750" RELATED [ChemIDplus:] synonym: "C24H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N3O/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21/h3-4,8-9,13-14,25H,2,5-7,10-12H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIYKWVNUXJDNNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67556-77-8 "CAS Registry Number" is_a: CHEBI:51914 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52186 name: oxazine-1 def: "A phenoxazine that has formula C20H26N3O." [] synonym: "Oxazine 1" RELATED [ChemIDplus:] synonym: "3,7-bis(diethylamino)phenoxazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OELZFJUWWFRWLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:47367-75-9 "CAS Registry Number" xref: ChEMBL:759062 "ChEMBL COMPOUND" is_a: CHEBI:25697 is_a: CHEBI:25970 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52245 name: phenoxenium def: "An organic cation that has formula C6H5O." [] synonym: "phenyloxidanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxocyclohexa-2,4-dienylium" RELATED [IUPAC:] synonym: "4-oxocyclohexa-2,5-dienylium" RELATED [IUPAC:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "[O+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNKVRTUXIGFGRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:52312 name: rhodamine 700 def: "An organic heteroheptacyclic compound that has formula C26H26F3N2O." [] synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26F3N2O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14H,1-12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXRQNPUGMFPJPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4044219 "Beilstein Registry Number" is_a: CHEBI:25697 is_a: CHEBI:52157 [Term] id: CHEBI:52728 name: ethyl nile blue(1+) def: "The cation of ethyl nile blue." [] synonym: "9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N3O/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPEBOQVOGKJLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:38163 [Term] id: CHEBI:52837 name: quinolinium ion synonym: "quinolinium ion" EXACT [ChEBI:] synonym: "quinolinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:52786 name: cryptocyanin cation def: "A cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends." [] synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVRUNVZRBXNONE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26513 relationship: has_role CHEBI:51217 is_a: CHEBI:52837 [Term] id: CHEBI:52865 name: LDS 751(1+) def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end." [] synonym: "LDS 751 cation" RELATED [ChEBI:] synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N3/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3/h7-19H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCVRWZODRSBEQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 is_a: CHEBI:52837 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52877 name: pinacyanol cation def: "A cationic C3 cyanine dye having quinolin-2-yl units at each end." [] synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "pinacyanol(1+)" RELATED [ChEBI:] synonym: "C25H25N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQCBCYUEDZNVBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:957176 "ChEMBL COMPOUND" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52837 [Term] id: CHEBI:52924 name: thiazole orange cation def: "A cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents." [] synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "thiazole orange(1+)" RELATED [ChEBI:] synonym: "C19H17N2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRXJDLHDDHBJOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52838 is_a: CHEBI:52837 [Term] id: CHEBI:52293 name: thiazole orange def: "A cyanine dye that has formula C26H24N2O3S2." [] synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H24N2O3S2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACOJCCLIDPZYJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11376685 "Beilstein Registry Number" xref: ChemIDplus:107091-89-4 "CAS Registry Number" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52924 [Term] id: CHEBI:52927 name: To-Pro-1(2+) def: "A cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "To-Pro-1 cation" RELATED [ChEBI:] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "To-Pro-1 dication" RELATED [ChEBI:] synonym: "C24H29N3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BCTNMRNAMOIDHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52837 is_a: CHEBI:52838 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52928 name: To-Pro-3(2+) def: "A cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "To-Pro-3 cation" RELATED [ChEBI:] synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "To-Pro-3 dication" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H31N3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3S/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBSUOMZZTCYACA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:52838 relationship: has_role CHEBI:51217 is_a: CHEBI:52837 [Term] id: CHEBI:52930 name: ToTo-3(4+) def: "The tetracation of ToTo-3 dye." [] synonym: "ToTo-3 cation" RELATED [ChEBI:] synonym: "ToTo-3 tetracation" RELATED [ChEBI:] synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H62N6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZUKZCSVKLTKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:52838 relationship: has_role CHEBI:51217 is_a: CHEBI:52837 is_a: CHEBI:35286 [Term] id: CHEBI:52948 name: YoYo-3(4+) def: "The tetracation of YoYo-1 dye." [] synonym: "YoYo-3 cation" RELATED [ChEBI:] synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "YoYo-3 tetracation" RELATED [ChEBI:] synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H58N6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLOWWSOJELERQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52841 is_a: CHEBI:52837 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 is_a: CHEBI:35286 [Term] id: CHEBI:52838 name: benzothiazolium ion synonym: "benzothiazolium ion" EXACT [ChEBI:] synonym: "benzothiazolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:52787 name: dithiazanine def: "A cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends." [] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithiazanine" EXACT [ChemIDplus:] synonym: "Dithiazaninum" RELATED [ChemIDplus:] synonym: "3,3'-diethylthiadicarbocyanine" RELATED [ChEBI:] synonym: "C23H23N2S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYXWDSGGZAMYFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:759518 "ChEMBL COMPOUND" xref: ChemIDplus:7187-55-5 "CAS Registry Number" is_a: CHEBI:37947 relationship: has_role CHEBI:51217 relationship: has_role CHEBI:35443 is_a: CHEBI:52838 [Term] id: CHEBI:52806 name: C3-thiacarbocyanine cation def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithiazanine" RELATED [ChemIDplus:] synonym: "Dithiazaninum" RELATED [ChemIDplus:] synonym: "C21H21N2S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGLWGLKNDHZFAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7187-55-5 "CAS Registry Number" xref: ChEMBL:687425 "ChEMBL COMPOUND" is_a: CHEBI:37947 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 is_a: CHEBI:52838 [Term] id: CHEBI:51895 name: C3-thiacarbocyanine def: "A benzothiazole that has formula C21H21IN2S2." [] synonym: "C3-Thiacyanine Dye" RELATED [ChEBI:] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21IN2S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZBILKJHDPEENF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:228313 "ChEMBL COMPOUND" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:37947 relationship: has_part CHEBI:52806 [Term] id: CHEBI:52864 name: exciton(1+) def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end." [] synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "exciton cation" RELATED [ChEBI:] synonym: "C21H23N2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRPYYACQUPIKLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:837927 "ChEMBL COMPOUND" is_a: CHEBI:32876 relationship: has_role CHEBI:51217 is_a: CHEBI:52838 [Term] id: CHEBI:51461 name: SYBR Green I def: "SYBR Green I is a cationic unsymmetrical cyanine dye used as a nucleic acid stain in molecular biology. SYBR Green I binds to double-stranded DNA." [] synonym: "2-{[3-(dimethylamino)propyl](propyl)amino}-4-[(E)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{(E)-[2-{[3-(dimethylamino)propyl](propyl)amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[N-(3-dimethylaminopropyl)-N-propylamino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:] synonym: "(E)-2-((2-((3-(dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium" RELATED [ChEBI:] synonym: "C32H37N4S" RELATED FORMULA [ChEBI:] synonym: "CCCN(CCCN(C)C)C1=C/C(=C\\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGNLCCVKSWNSDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9883000 "Beilstein Registry Number" xref: ChemIDplus:163795-75-3 "CAS Registry Number" is_a: CHEBI:37960 is_a: CHEBI:32876 is_a: CHEBI:26513 relationship: has_role CHEBI:51121 is_a: CHEBI:52838 [Term] id: CHEBI:52839 name: acridinium ion synonym: "acridinium ions" RELATED [ChEBI:] synonym: "acridinium ion" EXACT [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:52788 name: acridine orange cation def: "The monoprotonated form of 3,6-bis(dimethylamino)acridine." [] synonym: "C17H20N3" RELATED FORMULA [ChEBI:] synonym: "[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPKHZNPWBDQZCN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:51803 relationship: has_role CHEBI:51217 is_a: CHEBI:52839 [Term] id: CHEBI:52789 name: acridine yellow cation def: "The monoprotonated form of 2,7-dimethylacridine-3,6-diamine." [] synonym: "C15H16N3" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGHJYCKSBMCGRK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3971129 "Beilstein Registry Number" is_a: CHEBI:51803 relationship: has_role CHEBI:51217 is_a: CHEBI:52839 [Term] id: CHEBI:52792 name: ATTO 465-2(1+) def: "The cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine." [] synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18N3O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O2/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPFZFJUTVZNUOZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:51803 relationship: has_role CHEBI:51217 is_a: CHEBI:25384 is_a: CHEBI:52839 [Term] id: CHEBI:52793 name: ATTO 495-2(1+) def: "The cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine." [] synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKQMNDVKTPYYKZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:51803 relationship: has_role CHEBI:51217 is_a: CHEBI:25384 is_a: CHEBI:52839 [Term] id: CHEBI:60585 name: 3,6-diamino-10-methylacridinium def: "The cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10." [] synonym: "3,6-diamino-10-methylacridine" RELATED [ChemIDplus:] synonym: "C14H14N3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1c2cc(N)ccc2cc2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSIOKTWDEOJMGG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:837-73-0 "CAS Registry Number" xref: ChEMBL:758479 "ChEMBL COMPOUND" xref: Reaxys:3553796 "Reaxys Registry Number" is_a: CHEBI:52839 [Term] id: CHEBI:52797 name: ATTO 565 para-isomer(1+) def: "The para-isomer of ATTO 565 cation." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNKPXFFZSWCLF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 is_a: CHEBI:35692 relationship: has_role CHEBI:51217 is_a: CHEBI:38164 is_a: CHEBI:25697 [Term] id: CHEBI:52798 name: ATTO 590 para-isomer(1+) def: "The para-isomer of ATTO 590 cation." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36N2O5/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTNVZBLKMGRFER-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 is_a: CHEBI:35692 relationship: has_role CHEBI:51217 is_a: CHEBI:38164 is_a: CHEBI:25697 [Term] id: CHEBI:52799 name: ATTO 590 meta-isomer(1+) def: "The meta-isomer of ATTO 590 cation." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H39N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H38N2O5/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=USDJZBOGKDODDO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 is_a: CHEBI:25697 [Term] id: CHEBI:52800 name: ATTO 610-2(1+) def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O2/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25/h9-10,13-16H,5-8,11-12H2,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZATJNJILYGVNCV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52801 name: ATTO 635-2(1+) def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O2/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5/h10-11,13-17H,8-9,12H2,1-7H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YASIJCFIVBXZFO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52802 name: BoBo-1(4+) def: "The cationic form of BoBo-1, a symmetrical cyanine dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54N6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6S2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OUIWRUVXYIBBQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52803 name: BoBo-3(4+) def: "The cationic form of BoBo-3, a symmetrical cyanine dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58N6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=FITLPWMOYIANJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52840 name: indolium ion synonym: "indolinium ion" RELATED [ChEBI:] synonym: "indolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:52804 name: C3-indocyanine cation def: "The cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H33N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIDNHIQNRMZGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:760461 "ChEMBL COMPOUND" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52807 name: C5-indocyanine cation def: "The cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H35N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H35N2/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2/h9-21H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYFRKHUJZPDPDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52813 name: C7-indocyanine cation def: "The cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H37N2/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2/h9-23H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHNWVIARBYOXLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52817 name: dilC18(5)(1+) def: "The cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H99N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLLQMAQKNZBSAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52818 name: dilC18(3)(1+) def: "The cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-octadecyl-3H-indolium" RELATED [ChemIDplus:] synonym: "3,3'-Dioctadecylindocarbocyanine" RELATED [ChemIDplus:] synonym: "1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine" RELATED [ChemIDplus:] synonym: "1,1'-Dotic" RELATED [ChemIDplus:] synonym: "C59H97N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJRJBQGVWNVZSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:40957-95-7 "CAS Registry Number" is_a: CHEBI:37989 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52820 name: diIC18(7)(1+) def: "The cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H101N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZNXJAAOEKPPMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52862 name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine def: "The cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end." [] synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5',6,6'-Tetrachloro-1,1',3,3'-tetraethylbenzimidazolocarbocyanine" RELATED [ChemIDplus:] synonym: "C25H27Cl4N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKWQNWOHLZAFPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21527-78-6 "CAS Registry Number" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 [Term] id: CHEBI:52841 name: benzoxazolium ion synonym: "benzoxazolium ion" EXACT [ChEBI:] synonym: "benzoxazolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:52805 name: C5-oxacyanine cation def: "The cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAGJCLDZLVQVPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:753441 "ChEMBL COMPOUND" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:51548 is_a: CHEBI:52841 [Term] id: CHEBI:52812 name: C3-oxacyanine cation def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Diethyloxacarbocyanine" RELATED [ChemIDplus:] synonym: "C21H21N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUFSMBGWBLOCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37069-75-3 "CAS Registry Number" xref: ChEMBL:753442 "ChEMBL COMPOUND" is_a: CHEBI:51548 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52841 [Term] id: CHEBI:52814 name: C7-oxacyanine cation def: "The cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFMAIXBXQGUOBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51548 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 is_a: CHEBI:52841 [Term] id: CHEBI:52819 name: diOC18(3)(1+) def: "The cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H85N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVZNYHIJJRAIQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 relationship: has_role CHEBI:51217 is_a: CHEBI:51548 is_a: CHEBI:52841 [Term] id: CHEBI:52815 name: cresyl violet def: "A cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine." [] synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12N3O" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHRJOYDLBMLIFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3910949 "Beilstein Registry Number" is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52878 name: oxazine-170(1+) def: "A cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium." [] synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxazine-170 cation" RELATED [ChEBI:] synonym: "C22H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N3O/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21/h7-13,23H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOINMTWONVACX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52893 name: rhodamine 110(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodamine 110 cation" RELATED [ChEBI:] synonym: "C20H15N2O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10H,21-22H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRBJCWVEWUZZLY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1400813 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52894 name: rhodamine 123(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodamine 123 cation" RELATED [ChEBI:] synonym: "C21H17N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCGVBHISQBBIQF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52895 name: rhodamine 6G(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "rhodamine 6G cation" RELATED [ChEBI:] synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRIVWQJCHBUVLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:47724-48-1 "CAS Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52896 name: rhodamine B(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "rhodamine B cation" RELATED [ChEBI:] synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVAVMIODJQHEEH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:759658 "ChEMBL COMPOUND" is_a: CHEBI:25697 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52919 name: carbocyanin DBTC(1+) def: "A symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end." [] synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "carbocyanin DBTC cation" RELATED [ChEBI:] synonym: "C30H27N2S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDUZMYHPBLVJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52926 name: thionine cation def: "The cationic form of 3,7-diaminophenothiazine." [] synonym: "thionine(1+)" RELATED [ChEBI:] synonym: "3,7-diaminophenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBBMGBGDIPJEMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:752160 "ChEMBL COMPOUND" xref: Beilstein:3551799 "Beilstein Registry Number" is_a: CHEBI:26979 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:52933 name: tetramethylrhodamine thiocyanate cation def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethylrhodamine thiocyanate(1+)" RELATED [ChEBI:] synonym: "C25H22N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGFYOPKJXZSLRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:25697 [Term] id: CHEBI:53238 name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium def: "Tetrazolium cation substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms." [] synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium" RELATED [IUPAC:] synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16N5S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZIQBGFCYJWKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7994925 "PubMed citation" xref: ChemIDplus:13146-93-5 "CAS Registry Number" xref: Beilstein:3700797 "Beilstein Registry Number" is_a: CHEBI:35689 is_a: CHEBI:25697 [Term] id: CHEBI:53323 name: polycationic macromolecule def: "A macromolecule carrying multiple positive charges." [] synonym: "polycation" RELATED [ChEBI:] synonym: "polycations" RELATED [SUBMITTER:] is_a: CHEBI:25697 is_a: CHEBI:53368 [Term] id: CHEBI:60684 name: polycationic polymer def: "An ionic polymer, composed of polycationic macromolecules." [] synonym: "polycation" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:53323 [Term] id: CHEBI:57482 name: streptomycin 3''-phosphate(1+) def: "Conjugate acid of streptomycin 3''-phosphate." [] synonym: "streptomycin 3''-phosphate cation" RELATED [ChEBI:] synonym: "[2-deoxy-2-(methylazaniumyl)-3-O-phosphonato-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41N7O15P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFUAJTIVTIKBSB-GOUKQLAUSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:15715 [Term] id: CHEBI:59789 name: S-adenosyl-L-methionine zwitterion def: "A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group." [] synonym: "S-adenosyl-L-methionine" RELATED [UniProt:] synonym: "S-adenosyl-L-methionine" RELATED [SUBMITTER:] synonym: "[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:26830 is_a: CHEBI:25697 relationship: is_tautomer_of CHEBI:15414 [Term] id: CHEBI:59956 name: 2-methyl-beta-carbolinium-6-ol def: "A cationic compound consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively." [] synonym: "2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol" RELATED [ChEBI:] synonym: "6-hydroxy-2-methyl-9H-beta-carbolin-2-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11N2O" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O/c1-14-5-4-9-10-6-8(15)2-3-11(10)13-12(9)7-14/h2-7,15H,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTXCPBMJKVPYRT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:10554962 "Beilstein Registry Number" xref: ChEMBL:468235 "ChEMBL COMPOUND" xref: CiteXplore:8070089 "PubMed citation" is_a: CHEBI:48888 is_a: CHEBI:25697 [Term] id: CHEBI:59964 name: imidazolium ion def: "The cation resulting from protonation or quaternisation at the 3-position of any 1H-imidazole." [] synonym: "imidazoliums" RELATED [ChEBI:] synonym: "imidazolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:50059 name: imidazolium cation alt_id: CHEBI:33136 alt_id: CHEBI:43380 def: "The cation resulting from protonation at the 3-position of 1H-imidazole." [] synonym: "imidazolium ion" RELATED [ChEBI:] synonym: "H2im(+)" RELATED [IUPAC:] synonym: "imidazolium" RELATED [IUPAC:] synonym: "1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "IMIDAZOLE" RELATED [PDBeChem:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "c1c[nH+]c[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3536580 "Beilstein Registry Number" xref: Gmelin:122674 "Gmelin Registry Number" xref: Beilstein:4127185 "Beilstein Registry Number" xref: PDBeChem:IMD "PDBeChem" relationship: is_conjugate_acid_of CHEBI:16069 is_a: CHEBI:59964 is_a: CHEBI:38179 [Term] id: CHEBI:52719 name: 2-chloroimidazolium ion def: "An imidazolium ion having a chloro substituent at the 2-position." [] synonym: "2-chloro-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloroimidazolium cation" RELATED [ChEBI:] synonym: "C3H4ClN2" RELATED FORMULA [ChEBI:] synonym: "Clc1[nH]cc[nH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXSFKKWXMYPF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:913194 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:52721 is_a: CHEBI:59964 [Term] id: CHEBI:59963 name: methylglyoxal-lysine dimer def: "An imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal." [] synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-5-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazolysine" RELATED [ChEBI:] synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-4-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "MOLD" RELATED [ChEBI:] synonym: "C16H29N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVJLIMSDAPOFHF-KBPBESRZSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:10487968 "PubMed citation" is_a: CHEBI:59964 is_a: CHEBI:25095 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59965 name: glyoxal-lysine dimer def: "An imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal." [] synonym: "GOLD" RELATED [ChEBI:] synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H27N4O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOISNZWLLXDVFT-STQMWFEESA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:15482946 "PubMed citation" is_a: CHEBI:59964 is_a: CHEBI:25095 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61321 name: 1-alkyl-3-methylimidazolium def: "An imidazolium ion with an alkyl substituent at the 1-position and a methyl substituent at the 3-position." [] synonym: "1-alkyl-3-methylimidazoliums" RELATED [ChEBI:] synonym: "C4H6N2R" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccn([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:59964 [Term] id: CHEBI:61322 name: 1,3-dimethylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is methyl." [] synonym: "[dmim]" RELATED [ChEBI:] synonym: "1,3-dimethyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2" RELATED FORMULA [ChEBI:] synonym: "Cn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVVRUQBMAZRKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:791623 "ChEMBL COMPOUND" is_a: CHEBI:61321 [Term] id: CHEBI:61326 name: 1-ethyl-3-methylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is ethyl." [] synonym: "[emim]" RELATED [ChEBI:] synonym: "1-ethyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-3-ethylimidazolium" RELATED [ChemIDplus:] synonym: "[C2mim]" RELATED [ChEBI:] synonym: "C6H11N2" RELATED FORMULA [ChEBI:] synonym: "CCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJMWOUFKYKNWDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61321 [Term] id: CHEBI:61327 name: 1-ethyl-3-methylimidazolium chloride def: "An organic chloride salt in which the cationic component is 1-ethyl-3-methylimidazolium." [] synonym: "1-ethyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N2.ClH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMQZYMYBQZGEEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:5163190 "Reaxys Registry Number" is_a: CHEBI:36904 relationship: has_part CHEBI:61326 [Term] id: CHEBI:61333 name: 1-butyl-3-methylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl." [] synonym: "1-butyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[C4mim]" RELATED [ChEBI:] synonym: "N-butyl-N'-methylimidazolium" RELATED [ChEBI:] synonym: "[bmim]" RELATED [ChEBI:] synonym: "C8H15N2" RELATED FORMULA [ChEBI:] synonym: "CCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQQRAVYLUAZUGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:772558 "ChEMBL COMPOUND" is_a: CHEBI:61321 [Term] id: CHEBI:61337 name: 1-hexyl-3-methylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is hexyl." [] synonym: "[C6mim]" RELATED [ChEBI:] synonym: "1-hexyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[hmim]" RELATED [ChEBI:] synonym: "C10H19N2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEJOWGVUQQIIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:771971 "ChEMBL COMPOUND" is_a: CHEBI:61321 [Term] id: CHEBI:61341 name: 3-methyl-1-octylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is octyl." [] synonym: "[C8mim]" RELATED [ChEBI:] synonym: "3-methyl-1-octyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octyl-3-methylimidazolium" RELATED [ChEBI:] synonym: "[omim]" RELATED [ChEBI:] synonym: "C12H23N2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXMVWUBWIHZLMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:771958 "ChEMBL COMPOUND" is_a: CHEBI:61321 [Term] id: CHEBI:61347 name: 1-decyl-3-methylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is decyl." [] synonym: "1-decyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[C10mim]" RELATED [ChEBI:] synonym: "C14H27N2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDVVBLGHGCHZBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61321 [Term] id: CHEBI:61349 name: 1-dodecyl-3-methylimidazolium def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is dodecyl." [] synonym: "[C12mim]" RELATED [ChEBI:] synonym: "1-dodecyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31N2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H31N2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18/h14-16H,3-13H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILQHIGIKULUQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:772618 "ChEMBL COMPOUND" is_a: CHEBI:61321 [Term] id: CHEBI:60194 name: peptide cation def: "A cation formed by protonation of a peptide." [] synonym: "peptide cations" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:60195 name: cyclic peptide cation def: "A peptide cation in which the peptide is cyclic." [] synonym: "cyclic peptide cations" RELATED [ChEBI:] is_a: CHEBI:60194 [Term] id: CHEBI:60081 name: viomycin(3+) def: "Viomycin protonated to pH 7.3" [] synonym: "viomycin" RELATED [UniProt:] synonym: "C25H46N13O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXFAIFRPOKBQRV-GHXCTMGLSA-Q" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:33231 relationship: is_conjugate_acid_of CHEBI:15782 is_a: CHEBI:60195 [Term] id: CHEBI:60080 name: O-phosphoviomycin(1+) def: "O-phosphoviomycin protonated to pH 7.3." [] synonym: "O-phosphoviomycin" RELATED [UniProt:] synonym: "[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylidene]-15-{[(3S)-3,6-diammoniohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminiohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H45N13O13P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFNFRHMHJQINPB-GHXCTMGLSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17800 relationship: has_functional_parent CHEBI:60081 is_a: CHEBI:60195 is_a: CHEBI:60196 [Term] id: CHEBI:60196 name: O-phospho peptide cation def: "A peptide cation phosphorylated at one or more oxygen functions." [] synonym: "O-phospho peptide cations" RELATED [ChEBI:] is_a: CHEBI:60194 [Term] id: CHEBI:58184 name: L-tyrosiniumyl-L-arginine(1+) def: "Conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3." [] synonym: "L-tyrosiniumyl-L-arginine cation" RELATED [ChEBI:] synonym: "C15H24N5O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17537 is_a: CHEBI:60194 [Term] id: CHEBI:64643 name: N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+) def: "A peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-6-{[(2R,3R)-2,5-diazaniumyl-3-methylpentanoyl]amino}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-methyl-D-ornithyl-N(6)-L-lysine" RELATED [UniProt:] synonym: "(2R,3R)-3-methylornithyl-N(6)-lysine" RELATED [SUBMITTER:] synonym: "(2S)-2-ammonio-6-{[(2R,3R)-2,5-diammonio-3-methylpentanoyl]amino}hexanoate" RELATED [IUPAC:] synonym: "C12H28N4O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+2/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBUWDBPUDWMXGC-KXUCPTDWSA-P" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21455182 "PubMed citation" xref: SUBMITTER:22095926 "PubMed citation" is_a: CHEBI:60194 relationship: is_conjugate_acid_of CHEBI:64692 [Term] id: CHEBI:60255 name: puromycin(1+) def: "Puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3." [] synonym: "3'-{[(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-{[(2S)-2-ammonio-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine" RELATED [IUPAC:] synonym: "puromycin" RELATED [UniProt:] synonym: "C22H30N7O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17939 [Term] id: CHEBI:57682 name: coformycin(1+) def: "The conjugate acid of coformycin arising from protonation of the imine nitrogen." [] synonym: "(8R)-8-hydroxy-3-(beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-4-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "coformycin cation" RELATED [ChEBI:] synonym: "C11H17N4O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOOVTUPUBVHMPG-LODYRLCVSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16213 is_a: CHEBI:25697 [Term] id: CHEBI:57787 name: streptomycin 6-phosphate(1+) def: "Conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3." [] synonym: "[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}" RELATED [ChEBI:] synonym: "streptomycin 6-phosphate cation" RELATED [ChEBI:] synonym: "C21H41N7O15P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWVNOTYEDMJNDA-TWBNDLJKSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:16479 [Term] id: CHEBI:57797 name: dihydrostreptomycin 6-phosphate(1+) def: "Conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3." [] synonym: "dihydrostreptomycin 6-phosphate cation" RELATED [ChEBI:] synonym: "[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-hydroxymethyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}" RELATED [ChEBI:] synonym: "C21H43N7O15P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCRWHJGCOKPJBN-TWBNDLJKSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:16505 [Term] id: CHEBI:137041 name: quinine(1+) def: "The monoprotonated form of quinine, the predominant species at pH7.3." [] synonym: "(9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "quinine" RELATED [UniProt:] synonym: "C20H25N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:51323 relationship: has_parent_hydride CHEBI:59138 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:51371 is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:15854 [Term] id: CHEBI:17685 name: 3-hydroxyquinine alt_id: CHEBI:1555 alt_id: CHEBI:11838 def: "A cinchona alkaloid that has formula C20H24N2O3." [] synonym: "(8alpha,9R)-6'-methoxycinchonan-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyquinine" EXACT [KEGG COMPOUND:] synonym: "C20H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:94386 "Beilstein Registry Number" xref: KEGG COMPOUND:C07344 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15854 is_a: CHEBI:51323 relationship: is_conjugate_base_of CHEBI:58234 relationship: has_functional_parent CHEBI:137041 [Term] id: CHEBI:52903 name: quininyl group def: "A group derived from quinine by removing the hydogen atom from the OH group." [] synonym: "quinine group" RELATED [SUBMITTER:] synonym: "C20H23N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:15854 relationship: is_substituent_group_from CHEBI:137041 [Term] id: CHEBI:58035 name: 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+) def: "Dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3." [] synonym: "1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol dication" RELATED [ChEBI:] synonym: "C7H18N4O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXXWDCNDGPHMNA-FUHDGFEASA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17156 is_a: CHEBI:60251 is_a: CHEBI:25697 [Term] id: CHEBI:58072 name: carbon monoxide(1+) def: "Conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3." [] synonym: "methylidyneoxidanium" RELATED [ChEBI:] synonym: "CO(1+)" RELATED [ChEBI:] synonym: "methylidyneoxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO" RELATED FORMULA [ChEBI:] synonym: "C#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO/c1-2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPRMKTHGXOVKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:17245 [Term] id: CHEBI:58214 name: kanamycin A(4+) def: "A quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3." [] synonym: "kanamycin A tetracation" RELATED [ChEBI:] synonym: "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H40N4O11" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISSA-R" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17630 is_a: CHEBI:25697 [Term] id: CHEBI:58290 name: trypanothione(1+) def: "An organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3." [] synonym: "(2S,7R,26R,31S)-2,31-diazaniumyl-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,21,24,27-hexaaza-16-azoniadotriacontane-1,32-dioate" EXACT IUPAC_NAME [IUPAC:] synonym: "trypanothione cation" RELATED [ChEBI:] synonym: "C27H50N9O10S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHDOXVGRXXAYEB-VJANTYMQSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17842 is_a: CHEBI:25697 [Term] id: CHEBI:58334 name: cyclohexyl isocyanide(1+) def: "An organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3." [] synonym: "cyclohexyl isocyanide cation" RELATED [ChEBI:] synonym: "N-cyclohexylnitrilium cation" RELATED [ChEBI:] synonym: "N-cyclohexylnitrilium" RELATED [ChEBI:] synonym: "N-methylidynecyclohexanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N" RELATED FORMULA [ChEBI:] synonym: "C#[N+]C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUAGXVQIGHFUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8901866 "Reaxys Registry Number" relationship: is_conjugate_acid_of CHEBI:17966 is_a: CHEBI:25697 [Term] id: CHEBI:58379 name: deacetylipecoside(1+) def: "An organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3." [] synonym: "deacetylipecoside cation" RELATED [ChEBI:] synonym: "(2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34NO11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18106 is_a: CHEBI:25697 [Term] id: CHEBI:7586 name: nitro blue tetrazolium(2+) def: "An organic cation that has formula C40H30N10O6." [] synonym: "3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H30N10O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXMTWWFLBLUCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:759210 "ChEMBL COMPOUND" xref: Beilstein:4121666 "Beilstein Registry Number" xref: Beilstein:3901982 "Beilstein Registry Number" is_a: CHEBI:25697 [Term] id: CHEBI:8944 name: S-adenosyl-4-methylthio-2-oxobutanoic acid def: "A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur." [] synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Adenosyl-4-methylthio-2-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium" RELATED [IUPAC:] synonym: "C15H20N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKVQQMBGVMXPU-CJPDYEHRSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04425 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16490 relationship: has_functional_parent CHEBI:33574 is_a: CHEBI:26830 is_a: CHEBI:25697 [Term] id: CHEBI:62220 name: pyocyanin def: "An organic cation consisting of phenazine carrying hydroxy- and methyl substituents at positions 1 and 5 respectively." [] synonym: "pyocyanin" EXACT [UniProt:] synonym: "pyocyanine" RELATED [SUBMITTER:] synonym: "5-methylphenazin-1(5H)-one" RELATED [MetaCyc:] synonym: "1-hydroxy-5-methylphenazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H11N2O" RELATED FORMULA [ChEBI:] synonym: "C[n+]1c2ccccc2nc2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNCMLFHHXWETLD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:2422042 "PubMed citation" xref: CiteXplore:6782436 "PubMed citation" xref: SUBMITTER:CPD-12847 "MetaCyc" xref: CiteXplore:9078238 "PubMed citation" xref: SUBMITTER:17253782 "PubMed citation" xref: Reaxys:3908208 "Reaxys Registry Number" xref: CiteXplore:6774217 "PubMed citation" xref: CiteXplore:19869911 "PubMed citation" xref: CiteXplore:3150520 "PubMed citation" xref: CiteXplore:2106495 "PubMed citation" xref: CiteXplore:4202997 "PubMed citation" xref: CiteXplore:2547716 "PubMed citation" xref: CiteXplore:6243619 "PubMed citation" xref: CiteXplore:3028961 "PubMed citation" xref: CiteXplore:14210570 "PubMed citation" xref: CiteXplore:4977219 "PubMed citation" xref: CiteXplore:1500199 "PubMed citation" xref: CiteXplore:415847 "PubMed citation" is_a: CHEBI:39201 is_a: CHEBI:25697 [Term] id: CHEBI:62227 name: L-adenosylselenomethionine zwitterion def: "An organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3." [] synonym: "Se-adenosyl-L-selenomethionine zwitterion" RELATED [ChEBI:] synonym: "L-adenosylselenomethionine" RELATED [UniProt:] synonym: "[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5Se" RELATED FORMULA [ChEBI:] synonym: "C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGJFWMOVUFBSIN-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_tautomer_of CHEBI:9066 [Term] id: CHEBI:9066 name: L-adenosylselenomethionine def: "A selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium." [] synonym: "Se-adenosyl-L-selenomethionine" RELATED [ChEBI:] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Se-Adenosylselenomethionine" RELATED [KEGG COMPOUND:] synonym: "C15H23N6O5Se" RELATED FORMULA [ChEBI:] synonym: "C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGJFWMOVUFBSIN-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:15491157 "PubMed citation" xref: CiteXplore:11123891 "PubMed citation" xref: CiteXplore:15491158 "PubMed citation" xref: CiteXplore:14505379 "PubMed citation" xref: KEGG COMPOUND:C05691 "KEGG COMPOUND" xref: CiteXplore:13913746 "PubMed citation" xref: CiteXplore:6956900 "PubMed citation" xref: Reaxys:10615517 "Reaxys Registry Number" xref: CiteXplore:16166264 "PubMed citation" is_a: CHEBI:22260 is_a: CHEBI:26640 is_a: CHEBI:25697 relationship: is_tautomer_of CHEBI:62227 [Term] id: CHEBI:17031 name: chelirubine alt_id: CHEBI:13959 alt_id: CHEBI:3587 def: "A benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10." [] synonym: "5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Chelirubine" EXACT [KEGG COMPOUND:] synonym: "C21H16NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNSBFHHWMMKJAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12357384 "PubMed citation" xref: CiteXplore:16910039 "PubMed citation" xref: CiteXplore:4092262 "PubMed citation" xref: CiteXplore:20117181 "PubMed citation" xref: CiteXplore:21512447 "PubMed citation" xref: CiteXplore:12602874 "PubMed citation" xref: ChemIDplus:18203-11-7 "CAS Registry Number" xref: CiteXplore:19183968 "PubMed citation" xref: CiteXplore:11842172 "PubMed citation" xref: CiteXplore:17549765 "PubMed citation" xref: CiteXplore:1822177 "PubMed citation" xref: CiteXplore:17367981 "PubMed citation" xref: Reaxys:4161959 "Reaxys Registry Number" xref: KEGG COMPOUND:18203-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C06327 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 is_a: CHEBI:38517 is_a: CHEBI:25697 [Term] id: CHEBI:15716 name: 12-hydroxydihydrochelirubine alt_id: CHEBI:741 alt_id: CHEBI:11317 alt_id: CHEBI:19139 def: "A benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position." [] synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Hydroxychelirubine" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxydihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "C21H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHAJESKGINQOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:131984-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C05193 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17031 is_a: CHEBI:38517 [Term] id: CHEBI:28270 name: 10-hydroxydihydrochelirubine alt_id: CHEBI:703 alt_id: CHEBI:19114 relationship: has_functional_parent CHEBI:17031 is_a: CHEBI:38517 [Term] id: CHEBI:17101 name: macarpine alt_id: CHEBI:6622 alt_id: CHEBI:14550 def: "A benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents." [] synonym: "5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Macarpine" EXACT [KEGG COMPOUND:] synonym: "C22H18NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBVRPBAVNZNLKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12357384 "PubMed citation" xref: CiteXplore:2213031 "PubMed citation" xref: CiteXplore:16910039 "PubMed citation" xref: Patent:CZ297482 "Patent" xref: CiteXplore:21512447 "PubMed citation" xref: Reaxys:4339355 "Reaxys Registry Number" xref: CiteXplore:12602874 "PubMed citation" xref: CiteXplore:19183968 "PubMed citation" xref: CiteXplore:11842172 "PubMed citation" xref: CiteXplore:17367981 "PubMed citation" xref: KEGG COMPOUND:C06165 "KEGG COMPOUND" xref: KEGG COMPOUND:23594-80-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:17183 is_a: CHEBI:38517 is_a: CHEBI:25697 [Term] id: CHEBI:18363 name: reticulinylium alt_id: CHEBI:11143 alt_id: CHEBI:490 alt_id: CHEBI:18872 def: "A benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline." [] synonym: "7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dehydroreticuline" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [KEGG COMPOUND:] synonym: "1,2-Dehydroreticulinium" RELATED [KEGG COMPOUND:] synonym: "C19H22NO4" RELATED FORMULA [ChEBI:] synonym: "C19H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZALYXKJOOUDZCC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4158880 "Reaxys Registry Number" xref: CiteXplore:15081299 "PubMed citation" xref: CiteXplore:15921406 "PubMed citation" xref: KEGG COMPOUND:C06167 "KEGG COMPOUND" is_a: CHEBI:22750 is_a: CHEBI:25697 relationship: has_functional_parent CHEBI:26533 [Term] id: CHEBI:18961 name: 1-(3-aminopropyl)pyrrolinium def: "An organic cation that is 1-pyrroline bearing an N-(3-aminopropyl) substituent." [] synonym: "1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N2" RELATED FORMULA [ChEBI:] synonym: "NCCC[N+]1=CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWGWVCORJJKREY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:36781 is_a: CHEBI:25697 [Term] id: CHEBI:27435 name: 1-methylpyrrolinium alt_id: CHEBI:19069 alt_id: CHEBI:647 def: "An organic cation that is 1-pyrroline bearing an N-methyl substituent." [] synonym: "1-methyl-Delta(1)-pyrrolinium" RELATED [ChemIDplus:] synonym: "1-methyl-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylpyrrolinium" RELATED [ChemIDplus:] synonym: "1-Methylpyrrolinium" EXACT [KEGG COMPOUND:] synonym: "C5H10N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDWZAOGDOVQOLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21343426 "PubMed citation" xref: CiteXplore:19002761 "PubMed citation" xref: Beilstein:1634266 "Beilstein Registry Number" xref: Reaxys:1634266 "Reaxys Registry Number" xref: ChemIDplus:16032-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C06178 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36781 is_a: CHEBI:25697 [Term] id: CHEBI:34905 name: paraquat def: "An organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions." [] synonym: "1,1'-Dimethyl-4,4'-bipyridinium" RELATED [KEGG COMPOUND:] synonym: "paraquat ion" RELATED [ChemIDplus:] synonym: "Paraquat" EXACT [KEGG COMPOUND:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC:] synonym: "paraquat dication" RELATED [ChemIDplus:] synonym: "dimethyl viologen" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-4,4'-bipyridinium" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" RELATED [ChemIDplus:] synonym: "methyl viologen ion(2+)" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" RELATED [ChemIDplus:] synonym: "C12H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=INFDPOAKFNIJBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21236547 "PubMed citation" xref: CiteXplore:21318114 "PubMed citation" xref: CiteXplore:21429624 "PubMed citation" xref: CiteXplore:21616728 "PubMed citation" xref: CiteXplore:21598522 "PubMed citation" xref: CiteXplore:21750730 "PubMed citation" xref: ChEMBL:214105 "ChEMBL COMPOUND" xref: Gmelin:51125 "Gmelin Registry Number" xref: Reaxys:3590305 "Reaxys Registry Number" xref: CiteXplore:20582739 "PubMed citation" xref: CiteXplore:21619822 "PubMed citation" xref: CiteXplore:21300143 "PubMed citation" xref: NIST Chemistry WebBook:4685-14-7 "CAS Registry Number" xref: KEGG COMPOUND:4685-14-7 "CAS Registry Number" xref: ChemIDplus:4685-14-7 "CAS Registry Number" xref: CiteXplore:18620719 "PubMed citation" xref: CiteXplore:11349957 "PubMed citation" xref: CiteXplore:21493003 "PubMed citation" xref: CiteXplore:21619794 "PubMed citation" xref: CiteXplore:21787677 "PubMed citation" xref: KEGG COMPOUND:C14701 "KEGG COMPOUND" xref: CiteXplore:20377249 "PubMed citation" xref: Beilstein:3590305 "Beilstein Registry Number" xref: CiteXplore:21802509 "PubMed citation" xref: CiteXplore:21777615 "PubMed citation" relationship: has_role CHEBI:24527 relationship: has_parent_hydride CHEBI:30985 is_a: CHEBI:25697 [Term] id: CHEBI:36771 name: cyclopentadienylium def: "An organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene." [] synonym: "cyclopenta-2,4-dienylium" RELATED [IUPAC:] synonym: "cyclopentadienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "[CH+]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOYNOJWTOMQQAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4124841 "Reaxys Registry Number" xref: Beilstein:4124841 "Beilstein Registry Number" xref: Gmelin:1149693 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30664 is_a: CHEBI:25697 [Term] id: CHEBI:37447 name: 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin def: "An organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions." [] synonym: "Mesotetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "TMPYP" RELATED [ChemIDplus:] synonym: "meso-Tetrakis(2-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "meso-Tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "meso-Tetrakis(N-methyl-4-pyridinium)phenyl porphyrin" RELATED [ChemIDplus:] synonym: "5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrakis(N-methyl-4-pyridino)porphine" RELATED [ChemIDplus:] synonym: "4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrakis(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "C44H38N8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCGFHPGHXSVKI-LWQDQPMZSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:21641855 "PubMed citation" xref: Reaxys:3586693 "Reaxys Registry Number" xref: CiteXplore:21338764 "PubMed citation" xref: CiteXplore:21761061 "PubMed citation" xref: Beilstein:3586693 "Beilstein Registry Number" xref: CiteXplore:11814846 "PubMed citation" xref: CiteXplore:12747777 "PubMed citation" xref: CiteXplore:7503806 "PubMed citation" xref: ChEMBL:198987 "ChEMBL COMPOUND" xref: CiteXplore:19623552 "PubMed citation" xref: CiteXplore:21118720 "PubMed citation" xref: Gmelin:87183 "Gmelin Registry Number" xref: ChemIDplus:38673-65-3 "CAS Registry Number" xref: CiteXplore:16871639 "PubMed citation" relationship: has_parent_hydride CHEBI:8337 is_a: CHEBI:25697 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:48422 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63035 name: sulfocholine def: "A sulfonium compound that is mercaptoethanol bearing two S-methyl substituents." [] synonym: "2-hydroxyethyldimethylsulfonium cation" RELATED [ChEBI:] synonym: "(2-hydroxyethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11OS" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11OS/c1-6(2)4-3-5/h5H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMRUOGINZSQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1735517 "Reaxys Registry Number" xref: ChemIDplus:21368-49-0 "CAS Registry Number" xref: ChEMBL:271437 "ChEMBL COMPOUND" is_a: CHEBI:26830 is_a: CHEBI:25697 is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:41218 [Term] id: CHEBI:63034 name: phosphatidylsulfocholine def: "A glycerophospholipid consisting of glycerosulfocholine having O-acyl substituents at both the 1- and 2-positions of the glycerol." [] synonym: "1,2-diacylglycero-3-phosphosulfocholines" RELATED [ChEBI:] synonym: "1,2-diacylglycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "phosphatidylsulfocholines" RELATED [ChEBI:] synonym: "C9H15O8PSR2" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37739 is_a: CHEBI:35282 relationship: has_functional_parent CHEBI:63035 [Term] id: CHEBI:63032 name: 1,2-diacyl-sn-glycero-3-phosphosulfocholine def: "A phosphatidylsulfocholine in which the hydroxyl group of sulfocholine is esterified to the phosphate group of phosphatidic acid." [] synonym: "1,2-diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:] synonym: "1,2-O-diacyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "diacyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "(2R)-2,3-bis(alkanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-O-diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:] synonym: "diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:] synonym: "C9H15O8PSR2" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:63034 [Term] id: CHEBI:63031 name: 1,2-di-O-myristoyl-sn-glycero-3-phosphosulfocholine def: "A 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." [] synonym: "(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-tetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "ditetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "dimyristoylphosphatidyl sulfocholine" RELATED [ChEBI:] synonym: "dimyristoylphosphatidylsulfocholine" RELATED [ChEBI:] synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "DMPSC" RELATED [ChEBI:] synonym: "dimyristoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:] synonym: "C35H69O8PS" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H69O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(36)40-31-33(32-42-44(38,39)41-29-30-45(3)4)43-35(37)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/t33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIAMJSNNNCYTRM-MGBGTMOVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2190620 "PubMed citation" xref: LIPID MAPS:LMGP00000051 "LIPID MAPS instance" xref: Reaxys:4058280 "Reaxys Registry Number" is_a: CHEBI:63032 relationship: has_role CHEBI:59132 [Term] id: CHEBI:63048 name: 1,3-thiazolium cation def: "An organic cation resulting from protonation or quaternisation at the 3-position of any 1,3-thiazole." [] synonym: "1,3-thiazolium cations" RELATED [ChEBI:] is_a: CHEBI:25697 is_a: CHEBI:38418 [Term] id: CHEBI:9533 name: thiamine(1+) monophosphate def: "A 1,3-thiazolium cation that has formula C12H18N4O4PS." [] synonym: "Thiamine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine phosphate" RELATED [KEGG COMPOUND:] synonym: "TMP" RELATED [KEGG COMPOUND:] synonym: "Thiamin monophosphate" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamin phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H18N4O4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3916670 "Beilstein Registry Number" xref: Gmelin:1063443 "Gmelin Registry Number" xref: KEGG COMPOUND:C01081 "KEGG COMPOUND" xref: KEGG COMPOUND:532-40-1 "CAS Registry Number" xref: ChEMBL:798728 "ChEMBL COMPOUND" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:37574 is_a: CHEBI:38338 is_a: CHEBI:63048 [Term] id: CHEBI:48522 name: 2-methyl-1-hydroxypropylthiamine diphosphate alt_id: CHEBI:29142 alt_id: CHEBI:45938 def: "The diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-methylpropyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "1-hydroxy-2-methylpropyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxypropyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxypropyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "C16H27N4O8P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSYCSHKTIOHFEZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:THV "PDBeChem" is_a: CHEBI:63048 is_a: CHEBI:38338 is_a: CHEBI:26945 [Term] id: CHEBI:1463 name: 3-carboxy-1-hydroxypropylthiamine diphosphate def: "A 1,3-thiazolium cation that has formula C16H26N4O10P2S." [] synonym: "2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate" RELATED [ChEBI:] synonym: "3-Carboxy-1-hydroxypropyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N4O10P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWUKRGPVMMTMAF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05381 "KEGG COMPOUND" is_a: CHEBI:26945 is_a: CHEBI:63048 [Term] id: CHEBI:29144 name: 4-carboxy-1-hydroxybutylthiamine diphosphate def: "A 1,3-thiazolium cation that has formula C17H27N4O9P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium" RELATED [ChEBI:] synonym: "4-carboxy-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "4-carboxy-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N4O9P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMJMACNCPLOAAZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 is_a: CHEBI:63048 [Term] id: CHEBI:978 name: 2-(1-hydroxyethyl)thiamine diphosphate def: "A thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety." [] synonym: "2-Hydroxyethyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "2-(alpha-Hydroxyethyl)thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N4O8P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05125 "KEGG COMPOUND" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:58939 is_a: CHEBI:63048 [Term] id: CHEBI:29141 name: 2-methyl-1-hydroxybutylthiamine diphosphate def: "A 1,3-thiazolium cation that has formula C17H29N4O7P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "1-hydroxy-2-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOEKSHHMFNQKPI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 is_a: CHEBI:63048 [Term] id: CHEBI:45853 name: [(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate is_a: CHEBI:29141 [Term] id: CHEBI:29143 name: 3-methyl-1-hydroxybutylthiamine diphosphate def: "A 1,3-thiazolium cation that has formula C17H29N4O7P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "1-hydroxy-3-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "1-hydroxy-3-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O7P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(31-17)5-6-29(23,24)28-30(25,26)27/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNWPWAAIDUNOEO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 is_a: CHEBI:63048 [Term] id: CHEBI:46359 name: [(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate is_a: CHEBI:29143 [Term] id: CHEBI:9532 name: thiamine(1+) diphosphate def: "Cationic form of thiamine diphosphate." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "ThPP" RELATED [KEGG COMPOUND:] synonym: "Thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamin diphosphate" RELATED [KEGG COMPOUND:] synonym: "TPP" RELATED [KEGG COMPOUND:] synonym: "Thiamin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C12H19N4O7P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00068 "KEGG COMPOUND" xref: KEGG COMPOUND:154-87-0 "CAS Registry Number" xref: Beilstein:3577792 "Beilstein Registry Number" xref: ChEMBL:798726 "ChEMBL COMPOUND" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:45931 relationship: is_conjugate_acid_of CHEBI:58937 is_a: CHEBI:63048 [Term] id: CHEBI:9534 name: thiamine(1+) triphosphate def: "A thiamine phosphate having an O-triphosphate moiety." [] synonym: "Thiamin triphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine triphosphate" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N4O10P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03028 "KEGG COMPOUND" xref: KEGG COMPOUND:3475-65-8 "CAS Registry Number" xref: Beilstein:3808304 "Beilstein Registry Number" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:18284 relationship: is_conjugate_acid_of CHEBI:58938 is_a: CHEBI:63048 [Term] id: CHEBI:64140 name: (2R,3S)-EHNA(1+) def: "An organic cation that is the conjugate acid of (2R,3S)-EHNA." [] synonym: "(2R,3S)-EHNA cation" RELATED [ChEBI:] synonym: "C14H24N5O" RELATED FORMULA [ChEBI:] synonym: "[H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/p+1/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOSAAWHGJUZBOG-MNOVXSKESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:63058 [Term] id: CHEBI:64157 name: imetit(2+) def: "A doubly-charged organic cation obtained by protonation of imetit." [] synonym: "imetit dication" RELATED [ChEBI:] synonym: "C6H12N4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].NC(=N)SCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEHSVUKQDJULKE-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64156 [Term] id: CHEBI:64163 name: diquat def: "The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide." [] synonym: "Diquat dication" RELATED [ChemIDplus:] synonym: "1,1'-Ethylene-2,2'-bipyridylium ion" RELATED [ChemIDplus:] synonym: "9,10-Dihydro-8a,10a-diazoniaphenanthrene" RELATED [ChemIDplus:] synonym: "6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Ethylene-2,2'-bipyridyldylium ion" RELATED [ChemIDplus:] synonym: "C12H12N2" RELATED FORMULA [ChEBI:] synonym: "C1C[n+]2ccccc2-c2cccc[n+]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJFEGQWDCRVNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1148671 "ChEMBL COMPOUND" xref: Wikipedia:Diquat "Wikipedia" xref: ChemIDplus:2764-72-9 "CAS Registry Number" xref: Reaxys:3670526 "Reaxys Registry Number" is_a: CHEBI:25697 relationship: has_parent_hydride CHEBI:30351 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:23582 [Term] id: CHEBI:64193 name: clobenpropit(2+) def: "A doubly-charged organic cation obtained by protonation of clobenpropit." [] synonym: "clobenpropit dication" RELATED [ChEBI:] synonym: "C14H19ClN4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCAIEVHKDLMIFL-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:64177 [Term] id: CHEBI:35286 name: iminium ion def: "Cations of structure R2C=N(+)R2." [] synonym: "iminium cations" RELATED [ChEBI:] synonym: "iminium ion" EXACT [ChEBI:] synonym: "iminium ions" RELATED [ChEBI:] is_a: CHEBI:26469 is_a: CHEBI:25697 [Term] id: CHEBI:52870 name: malachite green isothiocyanate cation def: "The iminium cation of malachite green isothiocyanate." [] synonym: "malachite green isothiocyanate(1+)" RELATED [ChEBI:] synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24N3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAGQVEJKLAIRPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6938342 "Beilstein Registry Number" is_a: CHEBI:32876 is_a: CHEBI:35286 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52889 name: QSY21 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H39N4O7S" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCFGPDFLDYPBCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35286 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52890 name: QSY7 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39N4O7S" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H39N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29H,21-26H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBSDPZPRGGHNEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8889942 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:35286 [Term] id: CHEBI:52891 name: QSY9 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39N4O13S3" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFGPPUDYRGLQJT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:35286 [Term] id: CHEBI:52892 name: rhod-2(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "rhod-2 cation" RELATED [ChEBI:] synonym: "C52H59N4O19" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVFBOQGCAKHVGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:35286 [Term] id: CHEBI:52935 name: X-rhod-1(1+) def: "A cationic fluorescent dye derived from a xanthene-based heteroheptacycle." [] synonym: "X-rhod-1 cation" RELATED [ChEBI:] synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H67N4O19" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWRLHAISDKTMGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_parent_hydride CHEBI:52655 relationship: has_role CHEBI:51217 is_a: CHEBI:35286 [Term] id: CHEBI:46087 name: 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium def: "A cyclic iminium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position." [] synonym: "6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(CNC2=[NH+]CCCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTCHDHYLQERRE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDB:1F3D "PDB" xref: CiteXplore:10963661 "PubMed citation" is_a: CHEBI:35286 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59601 name: patent blue V def: "A dark bluish synthetic dye used as a food colouring agent" [] synonym: "N-(4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H33N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHAHKSQXIXFZJB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:19804438 "PubMed citation" is_a: CHEBI:35286 relationship: has_role CHEBI:37958 is_a: CHEBI:33551 relationship: has_role CHEBI:50904 is_a: CHEBI:32876 [Term] id: CHEBI:60251 name: guanidinium ion def: "R = C or H. The iminium ion resulting from the protonation of one of the imine nitrogen of guanidine or its derivatives." [] synonym: "diaminomethaniminium ion" RELATED [ChEBI:] synonym: "guanidinium ions" RELATED [ChEBI:] synonym: "diaminomethaniminium ions" RELATED [ChEBI:] synonym: "CHN3R5" RELATED FORMULA [ChEBI:] synonym: "[H][N+](C)=C(N(C)C)N(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35286 [Term] id: CHEBI:114953 name: (2S)-2-ammonio-5-\{[iminio(methylamino)methyl]amino\}pentanoate def: "The zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated." [] synonym: "N(omega)-methyl-L-arginine" RELATED [UniProt:] synonym: "N(omega)-methyl-L-arginine zwitterion(1+)" RELATED [ChEBI:] synonym: "C7H17N4O2" RELATED FORMULA [ChEBI:] synonym: "CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:1372655 "PubMed citation" is_a: CHEBI:35238 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:60257 [Term] id: CHEBI:30087 name: guanidinium def: "A guanidinium ion that has formula CH6N3." [] synonym: "diaminomethaniminium" RELATED [IUPAC:] synonym: "[C(NH2)3](+)" RELATED [ChEBI:] synonym: "guanidine" RELATED [UniProt:] synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6N3" RELATED FORMULA [ChEBI:] synonym: "NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1902006 "Beilstein Registry Number" xref: Gmelin:239627 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:42820 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:616459 [Term] id: CHEBI:58605 name: 3''-adenylylstreptomycin(2+) def: "Dication of 3''-adenylylstreptomycin." [] synonym: "C31H53N12O18P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXCKFFAFJMNLBC-YSLWDUGSSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:29076 is_a: CHEBI:60251 [Term] id: CHEBI:57289 name: blasticidin S(1+) def: "Conjugate acid of blasticidin S." [] synonym: "(2S,3S,6R)-3-[(5-{[amino(iminio)methyl](methyl)amino}-3-azanuimylpentanoyl)amino]-6-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,6-dihydro-2H-pyran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNPLSGKWMLZPZ-LBLJTAPMSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15353 is_a: CHEBI:60251 [Term] id: CHEBI:58644 name: N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide def: "Conjugate acid of N-(4-guanidinobutyl)-4-hydroxycinnamamide." [] synonym: "N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide" EXACT [UniProt:] synonym: "amino[(4-{[3-(4-hydroxyphenyl)acryloyl]amino}butyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)NCCCCNC(N)=[NH2+])c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIHYQWCLCDMMI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32818 is_a: CHEBI:60251 [Term] id: CHEBI:57505 name: N-benzoyl-D-argininium-4-nitroanilide(1+) def: "Conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue." [] synonym: "N-benzoyl-D-argininium-4-nitroanilide cation" RELATED [ChEBI:] synonym: "amino({(4R)-4-(benzoylamino)-5-[(4-nitrophenyl)amino]-5-oxopentyl}amino)methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N6O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDYKIHMFYAPMZ-MRXNPFEDSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:15766 is_a: CHEBI:60251 [Term] id: CHEBI:40617 name: amino\{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino\}methaniminium def: "The cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine." [] synonym: "amino{[(1S,4S)-4-amino-4-carboxy-1-methylbutyl]amino}methaniminium" RELATED [PDBeChem:] synonym: "amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-5-methyl-L-arginine(1+)" RELATED [ChEBI:] synonym: "C7H17N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:AGM "PDBeChem" is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:52504 [Term] id: CHEBI:57708 name: benzoylagmatinium def: "The conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3." [] synonym: "benzoylagmatinium cation" RELATED [ChEBI:] synonym: "amino{[4-(benzoylamino)butyl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N4O" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCCNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRBMNUPECIGKKJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:16270 [Term] id: CHEBI:57840 name: methylguanidinium def: "A guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3." [] synonym: "methylguanidinium(1+)" RELATED [ChEBI:] synonym: "amino(methylamino)methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "methylguanidinium cation" RELATED [ChEBI:] synonym: "C2H8N3" RELATED FORMULA [ChEBI:] synonym: "CNC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1851458 "Gmelin Registry Number" xref: MetaCyc:CPD-593 "MetaCyc" is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:16628 [Term] id: CHEBI:57848 name: 1,4-diguanidiniumylbutane def: "Dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3." [] synonym: "1,4-diguanidiniumylbutane(2+)" RELATED [ChEBI:] synonym: "1,4-diguanidiniumylbutane dication" RELATED [ChEBI:] synonym: "(butane-1,4-diyldiimino)bis(aminomethaniminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H18N6" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGMDNMBBCKDWTQ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16652 is_a: CHEBI:60251 [Term] id: CHEBI:57854 name: 4-guanidiniumylbutanal def: "Conjugate acid of 4-guanidinobutanal; major species at pH 7.3." [] synonym: "amino[(4-oxobutyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-guanidiniumylbutanal cation" RELATED [ChEBI:] synonym: "4-guanidiniumylbutanal(1+)" RELATED [ChEBI:] synonym: "C5H12N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOFTLCIPLEZKE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:16671 [Term] id: CHEBI:58006 name: Cypridina luciferin(1+) def: "Conjugate acid of Cypridina luciferin; major species at pH 7.3." [] synonym: "1-(3-{6-(1H-indol-3-yl)-2-[(2S)-butan-2-yl]-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cypridina luciferin cation" RELATED [ChEBI:] synonym: "C22H28N7O" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPWSXGBDMGKKS-ZDUSSCGKSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17073 is_a: CHEBI:60251 [Term] id: CHEBI:58007 name: streptomycin(3+) def: "Trication of streptomycin arising from protonation of the guanidino and secondary amino groups." [] synonym: "(1R,2R,3S,4R,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "streptomycin trication" RELATED [ChEBI:] synonym: "C21H42N7O12" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-Q" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17076 is_a: CHEBI:60251 [Term] id: CHEBI:58016 name: 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+) def: "Conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3." [] synonym: "1-guanidiniumyl-1-deoxy-scyllo-inositol cation" RELATED [ChEBI:] synonym: "C7H16N3O5" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQDZCCPYLOHOJ-CDRYSYESSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17110 is_a: CHEBI:60251 [Term] id: CHEBI:58059 name: oxidized Cypridina luciferin(1+) def: "The conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3." [] synonym: "oxidized Cypridina luciferin(1+)" EXACT [ChEBI:] synonym: "oxidised Cypridina luciferin cation" RELATED [ChEBI:] synonym: "amino({3-[6-(1H-indol-3-yl)-3-{[(2S)-2-methylbutanoyl]amino}pyrazin-2-yl]propyl}amino)methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized Cypridina luciferin cation" RELATED [ChEBI:] synonym: "C21H28N7O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSYJEEMZZIZTSR-ZDUSSCGKSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17216 is_a: CHEBI:60251 [Term] id: CHEBI:58145 name: agmatinium(2+) def: "The dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3." [] synonym: "agmatinium" RELATED [ChEBI:] synonym: "{amino[(4-azaniumylbutyl)amino]methylidene}azanium" EXACT IUPAC_NAME [IUPAC:] synonym: "agmatinium dication" RELATED [ChEBI:] synonym: "C5H16N4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17431 is_a: CHEBI:60251 [Term] id: CHEBI:58291 name: 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+) def: "A guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3." [] synonym: "amino{[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol cation" RELATED [ChEBI:] synonym: "1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol" RELATED [ChEBI:] synonym: "C7H14N3O5" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMPAYJAQJWVMJV-URDJKYRMSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:17845 is_a: CHEBI:60251 [Term] id: CHEBI:58365 name: 4-guanidiniumylbutanamide(1+) def: "A guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3." [] synonym: "4-guanidiniumylbutanamide cation" RELATED [ChEBI:] synonym: "amino[(4-amino-4-oxobutyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-guanidiniumylbutanamide" RELATED [ChEBI:] synonym: "C5H13N4O" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHVFECVVGNXFKO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:18062 is_a: CHEBI:60251 [Term] id: CHEBI:64327 name: agmatidine(2+) def: "A guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met." [] synonym: "agmatidine" RELATED [UniProt:] synonym: "agmatidine dication" RELATED [ChEBI:] synonym: "agmatidinium(2+)" RELATED [ChEBI:] synonym: "2-[(4-{[amino(iminio)methyl]amino}butyl)amino]-6-imino-3-(beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "agm(2)C" RELATED [SUBMITTER:] synonym: "2-agmatinylcytidine" RELATED [SUBMITTER:] synonym: "C14H27N7O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/p+2/t8-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHQSDCRALZPVAJ-HJQYOEGKSA-P" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20139989 "PubMed citation" xref: SUBMITTER:20133752 "PubMed citation" is_a: CHEBI:60251 [Term] id: CHEBI:64335 name: N(1)-aminopropylagmatine(3+) def: "A guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3." [] synonym: "[amino({4-[(3-ammoniopropyl)ammonio]butyl}amino)methylene]ammonium" RELATED [IUPAC:] synonym: "[azaniumyl({4-[(3-azaniumylpropyl)azaniumyl]butyl}amino)methylene]azaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-(3-aminoaminopropyl)agmatine(3+)" RELATED [ChEBI:] synonym: "3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium" RELATED [SUBMITTER:] synonym: "C8H24N5" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCUJKFFVBCJEF-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17429571 "PubMed citation" is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:64339 [Term] id: CHEBI:64684 name: 7-formamidino-7-deazaguanine(1+) def: "An iminium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3." [] synonym: "G(+) base(1+)" RELATED [ChEBI:] synonym: "G(+) base" RELATED [SUBMITTER:] synonym: "archaeosine base(1+)" RELATED [ChEBI:] synonym: "amino(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "archaeosine base" RELATED [UniProt:] synonym: "7-formamidino-7-deazaguanine cation" RELATED [ChEBI:] synonym: "C7H9N6O" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBTVXWQPGMKACK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:9242689 "PubMed citation" xref: SUBMITTER:22032275 "PubMed citation" is_a: CHEBI:35286 relationship: is_conjugate_acid_of CHEBI:64686 [Term] id: CHEBI:64383 name: pentamidinium(2+) def: "An organic cation obtained by protonation of both amindino groups of pentamidine." [] synonym: "pentamidine dication" RELATED [ChEBI:] synonym: "pentamidinium dication" RELATED [ChEBI:] synonym: "pentamidinium cation" RELATED [ChEBI:] synonym: "pentamidine(2+)" RELATED [ChEBI:] synonym: "[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:45081 [Term] id: CHEBI:64682 name: metronidazole(1+) def: "An organic cation resulting from the addition of a proton to metronidazole." [] synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 relationship: is_conjugate_acid_of CHEBI:6909 [Term] id: CHEBI:65036 name: didehydroagroclavine def: "A cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline." [] synonym: "6,7-didehydroagroclavine" RELATED [ChEBI:] synonym: "(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium" RELATED [ChEBI:] synonym: "6,8-dimethyl-6,7,8,9-tetradehydroergolin-6-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CATKRDCRCIXECQ-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21494745 "PubMed citation" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:38484 is_a: CHEBI:25697 [Term] id: CHEBI:65034 name: 6,8-dimethyl-6,7-didehydroergolin-6-ium alt_id: CHEBI:65033 def: "A cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline." [] synonym: "6,8-dimethyl-6,7-didehydroergolin-6-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),5,9,12,14-pentaen-6-ium" RELATED [ChEBI:] synonym: "C16H19N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGVUDRMBAMEJCE-SKNXHYNKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20087509 "Reaxys Registry Number" xref: SUBMITTER:20526482 "PubMed citation" xref: SUBMITTER:21898587 "PubMed citation" is_a: CHEBI:23943 is_a: CHEBI:25697 relationship: has_parent_hydride CHEBI:38484 [Term] id: CHEBI:36358 name: polyatomic ion def: "An ion consisting of more than one atom." [] synonym: "polyatomic ions" RELATED [ChEBI:] is_a: CHEBI:36357 is_a: CHEBI:24870 [Term] id: CHEBI:25364 name: molecular ion def: "In mass spectrometry, a molecular ion is an ion formed by the removal from (positive ions) or addition to (negative ions) a molecule of one or more electrons without fragmentation of the molecular structure." [] synonym: "molecular ions" RELATED [ChEBI:] synonym: "molecular ion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36358 [Term] id: CHEBI:36875 name: radical ion def: "A radical that carries an electric charge." [] synonym: "radical ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ion radical" RELATED [IUPAC:] synonym: "radical ions" RELATED [IUPAC:] is_a: CHEBI:26519 is_a: CHEBI:24870 [Term] id: CHEBI:36878 name: inorganic radical ion synonym: "inorganic radical ions" RELATED [ChEBI:] synonym: "inorganic ion radical" RELATED [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:36875 [Term] id: CHEBI:36880 name: organic radical ion synonym: "organic radical ions" RELATED [ChEBI:] synonym: "organic ion radical" RELATED [ChEBI:] is_a: CHEBI:36872 is_a: CHEBI:25699 is_a: CHEBI:36875 [Term] id: CHEBI:36914 name: inorganic ion synonym: "inorganic ions" RELATED [ChEBI:] is_a: CHEBI:24870 is_a: CHEBI:24835 [Term] id: CHEBI:60248 name: nickel ion def: "A nickel atom having a net electric charge." [] is_a: CHEBI:36914 [Term] id: CHEBI:60250 name: selenium ion def: "A selenium atom having a net electric charge." [] is_a: CHEBI:36904 is_a: CHEBI:36914 [Term] id: CHEBI:60249 name: lead ion def: "A lead atom having a net electric charge." [] is_a: CHEBI:37193 is_a: CHEBI:36914 [Term] id: CHEBI:60247 name: silver ion def: "A silver atom having a net electric charge." [] is_a: CHEBI:36914 is_a: CHEBI:33966 [Term] id: CHEBI:60270 name: caesium ion def: "A caesium atom having a net electric charge." [] synonym: "cesium ion" RELATED [ChEBI:] synonym: "Cs" RELATED FORMULA [ChEBI:] is_a: CHEBI:36914 is_a: CHEBI:37128 [Term] id: CHEBI:60271 name: tellurium ion def: "A tellurium atom having a net electric charge." [] synonym: "Te" RELATED FORMULA [ChEBI:] is_a: CHEBI:36660 is_a: CHEBI:36914 [Term] id: CHEBI:30453 name: telluride(2-) def: "A tellurium ion that has formula Te." [] synonym: "tellanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride" RELATED [IUPAC:] synonym: "Te(2-)" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Te/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOKHXFFCGXDJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6498 "Gmelin Registry Number" is_a: CHEBI:60271 [Term] id: CHEBI:60272 name: aluminium ion def: "An aluminium atom having a net electric charge." [] synonym: "aluminum ion" RELATED [ChEBI:] is_a: CHEBI:36914 is_a: CHEBI:33628 [Term] id: CHEBI:61310 name: chromium ion def: "An chromium atom having a net electric charge." [] is_a: CHEBI:36914 is_a: CHEBI:23237 [Term] id: CHEBI:25699 name: organic ion synonym: "organic ions" RELATED [ChEBI:] is_a: CHEBI:50860 is_a: CHEBI:24870 [Term] id: CHEBI:26519 name: radical def: "A molecular entity possessing an unpaired electron." [] synonym: "free radical" RELATED [ChEBI:] synonym: "freies Radikal" RELATED [ChEBI:] synonym: "radicales libres" RELATED [ChEBI:] synonym: "radical" EXACT IUPAC_NAME [IUPAC:] synonym: "Radikal" RELATED [ChEBI:] synonym: "radicals" RELATED [IUPAC:] synonym: "radical libre" RELATED [ChEBI:] synonym: "Radikale" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:36871 name: inorganic radical synonym: "inorganic radicals" RELATED [ChEBI:] is_a: CHEBI:26519 is_a: CHEBI:24835 [Term] id: CHEBI:16480 name: nitric oxide alt_id: CHEBI:14657 alt_id: CHEBI:25546 alt_id: CHEBI:44452 alt_id: CHEBI:7583 def: "A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom." [] synonym: "nitrogen monoxide" RELATED [IUPAC:] synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoxyde d'azote" RELATED [ChEBI:] synonym: "oxido de nitrogeno(II)" RELATED [ChEBI:] synonym: "nitrosyl" RELATED [IUPAC:] synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Stickstoffmonoxid" RELATED [ChEBI:] synonym: "oxyde azotique" RELATED [ChEBI:] synonym: "[NO]" RELATED [MolBase:] synonym: "oxyde nitrique" RELATED [ChEBI:] synonym: "(.)NO" RELATED [ChEBI:] synonym: "Stickstoff(II)-oxid" RELATED [ChEBI:] synonym: "oxido nitrico" RELATED [ChEBI:] synonym: "mononitrogen monoxide" RELATED [ChemIDplus:] synonym: "nitrogen monooxide" RELATED [IUPAC:] synonym: "NO(.)" RELATED [IUPAC:] synonym: "monoxido de nitrogeno" RELATED [ChEBI:] synonym: "(NO)(.)" RELATED [IUPAC:] synonym: "NO" RELATED [KEGG COMPOUND:] synonym: "Nitric oxide" EXACT [KEGG COMPOUND:] synonym: "Nitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWUXSHHQAYIFBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Nitric oxide "Wikipedia" xref: Gmelin:451 "Gmelin Registry Number" xref: ChemIDplus:10102-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:10102-43-9 "CAS Registry Number" xref: ChEMBL:774640 "ChEMBL COMPOUND" xref: DrugBank:DB00435 "DrugBank" xref: KEGG DRUG:D00074 "KEGG DRUG" xref: MolBase:943 "MolBase" xref: PDBeChem:NO "PDBeChem" xref: KEGG COMPOUND:C00533 "KEGG COMPOUND" xref: KEGG COMPOUND:10102-43-9 "CAS Registry Number" is_a: CHEBI:35196 is_a: CHEBI:36871 relationship: has_role CHEBI:25512 is_a: CHEBI:62764 is_a: CHEBI:26523 [Term] id: CHEBI:29408 name: hydroxidooxidosulfur(.) def: "A sulfur oxoacid that has formula HO2S." [] synonym: "(hydroxythio)oxidanyl" RELATED [IUPAC:] synonym: "hydroxidooxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSO(.)" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[O]SO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2S/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29820 is_a: CHEBI:36871 [Term] id: CHEBI:29448 name: trinitrogen(.) def: "A triatomic nitrogen that has formula N3." [] synonym: "azide radical" RELATED [NIST Chemistry WebBook:] synonym: "(N3)(.)" RELATED [IUPAC:] synonym: "trinitrogen(2N--N)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "trinitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "[N]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAJIKVIRGATIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12596-60-0 "CAS Registry Number" xref: Gmelin:770 "Gmelin Registry Number" is_a: CHEBI:35108 is_a: CHEBI:36871 [Term] id: CHEBI:29312 name: sulfanyl def: "A sulfur hydride that has formula HS." [] synonym: "HS(.)" RELATED [IUPAC:] synonym: "SH" RELATED [NIST Chemistry WebBook:] synonym: "hydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercapto radical" RELATED [NIST Chemistry WebBook:] synonym: "mercapto" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen monosulfide" RELATED [ChemIDplus:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXQLVRUNWNTZOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:299 "Gmelin Registry Number" xref: ChemIDplus:13940-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:13940-21-1 "CAS Registry Number" is_a: CHEBI:33535 is_a: CHEBI:36871 [Term] id: CHEBI:29315 name: phosphoryl def: "A phosphorus oxide that has formula OP." [] synonym: "phosphorus monoxide" RELATED [IUPAC:] synonym: "oxophosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoryl" EXACT [IUPAC:] synonym: "PO(.)" RELATED [IUPAC:] synonym: "oxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "O=[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OP/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFGREXWGYUGZLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:416 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14452-66-5 "CAS Registry Number" is_a: CHEBI:37349 is_a: CHEBI:36871 [Term] id: CHEBI:37370 name: phosphorus dioxide def: "A phosphorus oxide that has formula O2P." [] synonym: "dioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(IV) oxide" RELATED [ChEBI:] synonym: "PO2(.)" RELATED [IUPAC:] synonym: "phosphorus dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "O=[P]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2P/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDZTJNITSFKRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:71704 "Gmelin Registry Number" xref: ChemIDplus:12164-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12164-97-5 "CAS Registry Number" xref: Gmelin:1065 "Gmelin Registry Number" is_a: CHEBI:37349 is_a: CHEBI:36871 [Term] id: CHEBI:29451 name: sulfidonitrogen(.) def: "An inorganic radical that has formula NS." [] synonym: "mononitrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen monosulfide" RELATED [IUPAC:] synonym: "(NS)(.)" RELATED [IUPAC:] synonym: "nitrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "NS(.)" RELATED [IUPAC:] synonym: "sulfidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "NS" RELATED FORMULA [ChEBI:] synonym: "[N]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXTCFDCJXWLNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12033-56-6 "CAS Registry Number" xref: Gmelin:660 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:29314 name: oxidochlorine(.) def: "A chlorine oxide that has formula ClO." [] synonym: "oxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "monochlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "chlorine monoxide" RELATED [IUPAC:] synonym: "chlorine monooxide" RELATED [IUPAC:] synonym: "ClO(.)" RELATED [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "[O]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NHYCGSASNAIGLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:681 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14989-30-1 "CAS Registry Number" xref: ChemIDplus:14989-30-1 "CAS Registry Number" is_a: CHEBI:37750 is_a: CHEBI:36871 [Term] id: CHEBI:29416 name: chlorine trioxide def: "A chlorine oxide that has formula ClO3." [] synonym: "chlorine trioxide" EXACT [IUPAC:] synonym: "trioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ClO3)(.)" RELATED [ChEBI:] synonym: "trioxido-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3(.)" RELATED [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "[O]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=TVWHTOUAJSGEKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1490 "Gmelin Registry Number" xref: ChemIDplus:13932-10-0 "CAS Registry Number" xref: NIST Chemistry WebBook:13932-10-0 "CAS Registry Number" is_a: CHEBI:37750 is_a: CHEBI:36871 [Term] id: CHEBI:30242 name: fluoridooxygen(.) def: "A fluorine oxide that has formula FO." [] synonym: "oxygen fluoride" RELATED [ChemIDplus:] synonym: "OF(.)" RELATED [IUPAC:] synonym: "fluoridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "[O]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXOFAYKVTOLJTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12061-70-0 "CAS Registry Number" xref: ChemIDplus:12061-70-0 "CAS Registry Number" xref: Gmelin:535 "Gmelin Registry Number" is_a: CHEBI:37752 is_a: CHEBI:36871 [Term] id: CHEBI:29411 name: trioxidanyl def: "An inorganic radical that has formula HO3." [] synonym: "hydridotrioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrido-1kappaH-trioxygen(2O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3(.)" RELATED [IUPAC:] synonym: "trioxidanyl" EXACT [IUPAC:] synonym: "HOOO(.)" RELATED [IUPAC:] synonym: "HO3" RELATED FORMULA [ChEBI:] synonym: "[H]OO[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:662585 "Gmelin Registry Number" is_a: CHEBI:36871 relationship: has_functional_parent CHEBI:46736 [Term] id: CHEBI:29875 name: bromidodioxygen(.) def: "A bromine oxide that has formula BrO2." [] synonym: "bromidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine peroxide" RELATED [IUPAC:] synonym: "(BrOO)(.)" RELATED [ChEBI:] synonym: "bromidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine superoxide" RELATED [ChEBI:] synonym: "BrOO" RELATED [NIST Chemistry WebBook:] synonym: "BrOO(.)" RELATED [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "[O]OBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVPMRNSNYCGGLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:67177-47-3 "CAS Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29874 name: bromine dioxide def: "A bromine oxide that has formula BrO2." [] synonym: "bromine dioxide" EXACT [ChEBI:] synonym: "OBrO" RELATED [NIST Chemistry WebBook:] synonym: "BrO2(.)" RELATED [IUPAC:] synonym: "(OBrO)(.)" RELATED [ChEBI:] synonym: "dioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Br]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SISAYUDTHCIGLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130383 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21255-83-4 "CAS Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29893 name: bromine tetraoxide def: "A bromine oxide that has formula BrO4." [] synonym: "tetraoxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4(.)" RELATED [IUPAC:] synonym: "bromine tetraoxide" EXACT [IUPAC:] synonym: "(BrO4)(.)" RELATED [ChEBI:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "[O][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSVXWIAPGPGKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29887 name: bromine trioxide def: "A bromine oxide that has formula BrO3." [] synonym: "BrO3(.)" RELATED [IUPAC:] synonym: "bromine trioxide" EXACT [IUPAC:] synonym: "(BrO3)(.)" RELATED [ChEBI:] synonym: "trioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "[O]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=BITCROISCRLZEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29876 name: oxidobromine(.) alt_id: CHEBI:29869 alt_id: CHEBI:29870 def: "A bromine oxide that has formula BrO." [] synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO(.)" RELATED [IUPAC:] synonym: "oxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine monooxide" RELATED [IUPAC:] synonym: "bromine oxide" RELATED [ChemIDplus:] synonym: "BrO" RELATED [ChEBI:] synonym: "BrO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[O]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FMSOWMGJJIHFTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1037 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15656-19-6 "CAS Registry Number" xref: ChemIDplus:15656-19-6 "CAS Registry Number" is_a: CHEBI:37764 is_a: CHEBI:36871 [Term] id: CHEBI:29902 name: iodidodioxygen(.) def: "An iodine oxide that has formula IO2." [] synonym: "IOO" RELATED [NIST Chemistry WebBook:] synonym: "(IOO)(.)" RELATED [ChEBI:] synonym: "IOO(.)" RELATED [IUPAC:] synonym: "iodine superoxide" RELATED [ChEBI:] synonym: "iodidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine peroxide" RELATED [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "[O]OI" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQLLAFPHJYQKKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29901 name: iodine dioxide def: "An iodine oxide that has formula IO2." [] synonym: "iodine dioxide" EXACT [IUPAC:] synonym: "OIO" RELATED [NIST Chemistry WebBook:] synonym: "dioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2(.)" RELATED [IUPAC:] synonym: "[IO2](.)" RELATED [ChEBI:] synonym: "(OIO)(.)" RELATED [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "O=[I]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WXDJHDMIIZKXSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13494-92-3 "CAS Registry Number" xref: Gmelin:404604 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37751 [Term] id: CHEBI:29910 name: iodine tetraoxide def: "An iodine oxide that has formula IO4." [] synonym: "(IO4)(.)" RELATED [ChEBI:] synonym: "iodine tetraoxide" EXACT [IUPAC:] synonym: "tetraoxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4(.)" RELATED [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "[O]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=DHFNRPRUYMCHCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1317501 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37751 [Term] id: CHEBI:29906 name: iodine trioxide def: "An iodine oxide that has formula IO3." [] synonym: "iodine trioxide" EXACT [IUPAC:] synonym: "IO3(.)" RELATED [IUPAC:] synonym: "(IO3)(.)" RELATED [ChEBI:] synonym: "trioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "[O]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=PQULLWOPQYQVNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404671 "Gmelin Registry Number" is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29896 name: oxidoiodine(.) def: "An iodine oxide that has formula IO." [] synonym: "IO(.)" RELATED [IUPAC:] synonym: "iodine monooxide" RELATED [IUPAC:] synonym: "oxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine monoxide" RELATED [IUPAC:] synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine oxide" RELATED [NIST Chemistry WebBook:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O]I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSVSXMRDKPOEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14696-98-1 "CAS Registry Number" xref: Gmelin:1170 "Gmelin Registry Number" is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29929 name: (dioxido)hydroxidodioxidosulfur(.) def: "A sulfur oxoacid that has formula HO5S." [] synonym: "(dioxido)hydroxidodioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfodioxidanyl" RELATED [ChEBI:] synonym: "HOSO4(.)" RELATED [IUPAC:] synonym: "[SO2(OH)(OO)]2(.)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO5S/c1-5-6(2,3)4/h(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGJFBZYCMJBUEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82156 "Gmelin Registry Number" is_a: CHEBI:36871 relationship: has_functional_parent CHEBI:29286 is_a: CHEBI:33402 [Term] id: CHEBI:29410 name: (hydridosulfido)dioxygen(.) def: "An inorganic radical that has formula HO2S." [] synonym: "HSOO(.)" RELATED [IUPAC:] synonym: "(hydridosulfido)dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]SO[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2S/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWUAZNLOWMSNQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1123425 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:29409 name: hydridosulfidodioxygen(.) def: "An inorganic radical that has formula HO2S." [] synonym: "hydrido-1kappaH-sulfido-2kappaS-dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxysulfanyl" RELATED [IUPAC:] synonym: "hydridosulfidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOOS(.)" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]OO[S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2S/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTIJJLUDKRQCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1123426 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:30555 name: germyl def: "A germanium hydride that has formula GeH3." [] synonym: "germyl radical" RELATED [NIST Chemistry WebBook:] synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(GeH3)(.)" RELATED [ChEBI:] synonym: "GeH3(.)" RELATED [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/GeH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WHYHZFHCWGGCOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:586 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13765-45-2 "CAS Registry Number" is_a: CHEBI:33587 is_a: CHEBI:36871 [Term] id: CHEBI:30560 name: silyl def: "A silicon hydride that has formula H3Si." [] synonym: "SiH3(.)" RELATED [ChEBI:] synonym: "silyl radical" RELATED [NIST Chemistry WebBook:] synonym: "(SiH3)(.)" RELATED [ChEBI:] synonym: "trihydridosilicon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Si/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLRJXMHANKMLTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13765-44-1 "CAS Registry Number" xref: Gmelin:265 "Gmelin Registry Number" is_a: CHEBI:33329 is_a: CHEBI:36871 [Term] id: CHEBI:30558 name: plumbyl def: "A lead hydride that has formula H3Pb." [] synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridolead(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(PbH3)(.)" RELATED [ChEBI:] synonym: "PbH3(.)" RELATED [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPLOCYYVSMFUCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:814217 "Gmelin Registry Number" is_a: CHEBI:37184 is_a: CHEBI:36871 [Term] id: CHEBI:30559 name: stannyl def: "A tin hydride that has formula H3Sn." [] synonym: "SnH3(.)" RELATED [IUPAC:] synonym: "tin trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "(SnH3)(.)" RELATED [ChEBI:] synonym: "stannyl" EXACT [IUPAC:] synonym: "trihydridotin(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFUJPKYTFSXASN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:782 "Gmelin Registry Number" is_a: CHEBI:37183 is_a: CHEBI:36871 [Term] id: CHEBI:29767 name: aminoxyl def: "The parent compound of the aminoxyl group of radicals." [] synonym: "dihydridooxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroxide" RELATED [ChEBI:] synonym: "H2NO(.)" RELATED [IUPAC:] synonym: "nitroxyl radical" RELATED [ChEBI:] synonym: "aminooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoxyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO/c1-2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFIGGHWWPSIEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:475 "Gmelin Registry Number" xref: CiteXplore:7076676 "PubMed citation" is_a: CHEBI:36871 is_a: CHEBI:62764 [Term] id: CHEBI:29330 name: nitrosodioxidanyl def: "An inorganic radical that has formula NO3." [] synonym: "nitrosodioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(dioxido)oxidonitrogen(.)" RELATED [IUPAC:] synonym: "oxidoperoxidonitrogen(.)" RELATED [IUPAC:] synonym: "ONOO(.)" RELATED [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1-4-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPGFERQQLIGTRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36871 [Term] id: CHEBI:29313 name: selanyl def: "A selenium hydride that has formula HSe." [] synonym: "hydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe(.)" RELATED [IUPAC:] synonym: "selenium monohydride" RELATED [NIST Chemistry WebBook:] synonym: "selanyl" EXACT [IUPAC:] synonym: "HSe" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Se][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HSe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUGWMQXJZSOYNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13940-22-2 "CAS Registry Number" xref: Gmelin:68437 "Gmelin Registry Number" is_a: CHEBI:36903 is_a: CHEBI:36871 [Term] id: CHEBI:29768 name: hydroxyazanyl def: "An inorganic radical that has formula H2NO." [] synonym: "hydridohydroxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HONH(.)" RELATED [IUPAC:] synonym: "hydroxyazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H][N]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMZRZHBDYRHGII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36871 [Term] id: CHEBI:29420 name: chlorine tetraoxide def: "A chlorine oxide that has formula ClO4." [] synonym: "chlorine tetraoxide" EXACT [IUPAC:] synonym: "ClO4(.)" RELATED [IUPAC:] synonym: "(ClO4)(.)" RELATED [ChEBI:] synonym: "tetraoxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "[O]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=UXZQWBXGIHHEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239881 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37750 [Term] id: CHEBI:52357 name: chlorine dioxide synonym: "dioxygen chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2(.)" RELATED [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37750 is_a: CHEBI:36871 [Term] id: CHEBI:29415 name: dioxidochlorine(.) def: "A chlorine dioxide that has formula ClO2." [] synonym: "dioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Cl(.)" RELATED [ChEBI:] synonym: "(OClO)(.)" RELATED [ChEBI:] synonym: "chlorine dioxide" RELATED [NIST Chemistry WebBook:] synonym: "dioxido-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO2](.)" RELATED [ChEBI:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "O=[Cl]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSVXSBDYLRYLIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10049-04-4 "CAS Registry Number" xref: Gmelin:1265 "Gmelin Registry Number" is_a: CHEBI:52357 [Term] id: CHEBI:29414 name: chloridodioxygen(.) def: "A chlorine dioxide that has formula ClO2." [] synonym: "chloroperoxyl" RELATED [NIST Chemistry WebBook:] synonym: "ClOO" RELATED [NIST Chemistry WebBook:] synonym: "chlorine peroxide" RELATED [NIST Chemistry WebBook:] synonym: "ClOO(.)" RELATED [IUPAC:] synonym: "chlorine superoxide" RELATED [ChEBI:] synonym: "chloridodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ClOO)(.)" RELATED [ChEBI:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O]OCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCHNMXUWBEZDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17376-09-9 "CAS Registry Number" xref: Gmelin:130320 "Gmelin Registry Number" is_a: CHEBI:52357 [Term] id: CHEBI:61073 name: oxygen radical def: "An inorganic radical in which a free electron resides on one or more oxygen atoms of an oxygen species." [] synonym: "oxygen radicals" RELATED [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:26523 [Term] id: CHEBI:25935 name: hydroperoxyl def: "An oxygen radical that has formula HO2." [] synonym: "perhydroxyl radical" RELATED [ChemIDplus:] synonym: "hydroperoxo" RELATED [NIST Chemistry WebBook:] synonym: "(HO2)(.)" RELATED [ChEBI:] synonym: "hydroperoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "dioxidanyl" RELATED [IUPAC:] synonym: "HO2(.)" RELATED [IUPAC:] synonym: "peroxyl radical" RELATED [ChemIDplus:] synonym: "hydrogen dioxide" RELATED [IUPAC:] synonym: "hydridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxyl" EXACT [IUPAC:] synonym: "HO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:506 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3170-83-0 "CAS Registry Number" xref: ChemIDplus:3170-83-0 "CAS Registry Number" is_a: CHEBI:26523 is_a: CHEBI:61073 [Term] id: CHEBI:29191 name: hydroxyl alt_id: CHEBI:24707 alt_id: CHEBI:29190 def: "An oxygen radical that has formula HO." [] synonym: "(OH)(.)" RELATED [IUPAC:] synonym: "hydroxyl" EXACT [IUPAC:] synonym: "hydroxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO(.)" RELATED [IUPAC:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "[O][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUJKJAMUKRIRHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1177332 "ChEMBL COMPOUND" xref: ChemIDplus:3352-57-6 "CAS Registry Number" xref: Gmelin:105 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3352-57-6 "CAS Registry Number" is_a: CHEBI:33693 is_a: CHEBI:61073 is_a: CHEBI:26523 [Term] id: CHEBI:36872 name: organic radical synonym: "organic radicals" RELATED [ChEBI:] is_a: CHEBI:26519 [Term] id: CHEBI:29425 name: nitridosulfidocarbon(.) def: "An organic radical that has formula CNS." [] synonym: "thiocyanato radical" RELATED [NIST Chemistry WebBook:] synonym: "cyanosulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(SCN)(.)" RELATED [IUPAC:] synonym: "SCN(.)" RELATED [IUPAC:] synonym: "nitridosulfidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "[S]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNS/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYAZXHASVIWIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1847730 "Beilstein Registry Number" xref: NIST Chemistry WebBook:15941-77-2 "CAS Registry Number" xref: Gmelin:25174 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:29200 [Term] id: CHEBI:29306 name: cyanyl def: "An organic radical that has formula CN." [] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "CN(.)" RELATED [IUPAC:] synonym: "nitridocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(CN)(.)" RELATED [IUPAC:] synonym: "cyano radical" RELATED [NIST Chemistry WebBook:] synonym: "cyanyl" EXACT [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "[C]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JEVCWSUVFOYBFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1697323 "Beilstein Registry Number" xref: Gmelin:88 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2074-87-5 "CAS Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:18407 [Term] id: CHEBI:29442 name: nitridoselenidocarbon(.) def: "An organic radical that has formula CNSe." [] synonym: "cyanoselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridoselenidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SeCN)(.)" RELATED [IUPAC:] synonym: "SeCN(.)" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNSe/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DWZQELPAXJTGSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217370 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:29778 is_a: CHEBI:36872 [Term] id: CHEBI:29808 name: nitridooxidocarbon(.) def: "An organic radical that has formula CNO." [] synonym: "nitridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "NCO radical" RELATED [NIST Chemistry WebBook:] synonym: "isocyanato radical" RELATED [NIST Chemistry WebBook:] synonym: "cyanato" RELATED [NIST Chemistry WebBook:] synonym: "OCN(.)" RELATED [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNO/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKKDKUMUWRTAIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1698449 "Beilstein Registry Number" xref: NIST Chemistry WebBook:22400-26-6 "CAS Registry Number" xref: Beilstein:1901015 "Beilstein Registry Number" xref: Gmelin:826 "Gmelin Registry Number" is_a: CHEBI:36872 [Term] id: CHEBI:33544 name: alpha-amino-acid radical synonym: "alpha-amino-acid radical" EXACT [ChEBI:] synonym: "alpha-amino-acid radicals" RELATED [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:33546 name: D-amino acid radical is_a: CHEBI:33544 [Term] id: CHEBI:32738 name: D-cysteinyl radical def: "A D-amino acid radical that has formula C3H6NO2S." [] synonym: "D-cysteine(.)" RELATED [ChEBI:] synonym: "D-cysteine radical" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical" RELATED [ChEBI:] synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cystein-S-yl" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33546 relationship: is_enantiomer_of CHEBI:32736 is_a: CHEBI:32740 relationship: has_functional_parent CHEBI:16375 [Term] id: CHEBI:32739 name: D-cysteinyl radical residue synonym: "-D-Cys(.)-" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "D-Cys radical" RELATED [ChEBI:] synonym: "D-cysteine radical residue" RELATED [ChEBI:] synonym: "D-Cys(.)" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32741 relationship: is_enantiomer_of CHEBI:32737 relationship: is_substituent_group_from CHEBI:32738 relationship: has_functional_parent CHEBI:29951 [Term] id: CHEBI:32723 name: D-tryptophanyl radical def: "A D-amino acid radical that has formula C11H11N2O2." [] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan radical" RELATED [ChEBI:] synonym: "D-tryptophan(.)" RELATED [ChEBI:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-SECBINFHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33546 relationship: is_enantiomer_of CHEBI:32712 is_a: CHEBI:32730 relationship: is_conjugate_base_of CHEBI:32724 relationship: has_functional_parent CHEBI:16296 [Term] id: CHEBI:32725 name: D-tryptophanyl radical residue synonym: "D-tryptophan radical residue" RELATED [ChEBI:] synonym: "-D-Trp(.)-" RELATED [ChEBI:] synonym: "D-Trp(.)" RELATED [ChEBI:] synonym: "D-Trp radical" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32733 relationship: is_enantiomer_of CHEBI:32714 relationship: is_substituent_group_from CHEBI:32723 relationship: is_conjugate_base_of CHEBI:32726 relationship: has_functional_parent CHEBI:29955 [Term] id: CHEBI:33547 name: L-amino acid radical is_a: CHEBI:33544 [Term] id: CHEBI:32736 name: L-cysteinyl radical def: "A cysteinyl radical that has formula C3H6NO2S." [] synonym: "L-cystein-S-yl" RELATED [ChEBI:] synonym: "L-cysteine radical" RELATED [ChEBI:] synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteine(.)" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4243259 "Beilstein Registry Number" is_a: CHEBI:32740 is_a: CHEBI:33547 relationship: is_enantiomer_of CHEBI:32738 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:32737 name: L-cysteinyl radical residue synonym: "Cys(.)" RELATED [ChEBI:] synonym: "Cys radical" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "L-cysteine radical residue" RELATED [ChEBI:] synonym: "-Cys(.)-" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32741 relationship: is_enantiomer_of CHEBI:32739 relationship: is_substituent_group_from CHEBI:32736 relationship: has_functional_parent CHEBI:29950 is_a: CHEBI:33728 [Term] id: CHEBI:32712 name: L-tryptophanyl radical def: "A L-amino acid radical that has formula C11H11N2O2." [] synonym: "L-tryptophan(.)" RELATED [ChEBI:] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan radical" RELATED [ChEBI:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6334208 "Beilstein Registry Number" is_a: CHEBI:33547 relationship: is_enantiomer_of CHEBI:32723 is_a: CHEBI:32730 relationship: has_functional_parent CHEBI:16828 relationship: is_conjugate_base_of CHEBI:32713 [Term] id: CHEBI:32714 name: L-tryptophanyl radical residue synonym: "Trp radical" RELATED [ChEBI:] synonym: "L-tryptophan radical residue" RELATED [ChEBI:] synonym: "Trp(.)" RELATED [ChEBI:] synonym: "-Trp(.)-" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:32733 relationship: is_enantiomer_of CHEBI:32725 relationship: is_substituent_group_from CHEBI:32712 relationship: is_conjugate_base_of CHEBI:32715 relationship: has_functional_parent CHEBI:29954 [Term] id: CHEBI:32721 name: glycyl radical def: "An alpha-amino-acid radical that has formula C2H4NO2." [] synonym: "glycine radical" RELATED [ChEBI:] synonym: "amino(carboxy)methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "gly(.)" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "N[CH]C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DXMZNKNJOBUNRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1903152 "Beilstein Registry Number" is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:32722 name: glycyl radical residue synonym: "Gly(.)" RELATED [ChEBI:] synonym: "glycine radical residue" RELATED [ChEBI:] synonym: "-Gly(.)-" RELATED [ChEBI:] synonym: "Gly radical" RELATED [ChEBI:] synonym: "C2H2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 relationship: is_substituent_group_from CHEBI:32721 [Term] id: CHEBI:32730 name: tryptophanyl radical def: "An alpha-amino-acid radical that has formula C11H11N2O2." [] synonym: "trp(.)" RELATED [ChEBI:] synonym: "tryptophan radical" RELATED [ChEBI:] synonym: "tryptophan(.)" RELATED [IUPAC:] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:27897 relationship: is_conjugate_base_of CHEBI:32729 [Term] id: CHEBI:32733 name: tryptophanyl radical residue synonym: "tryptophan radical residue" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32730 relationship: is_conjugate_base_of CHEBI:32734 relationship: has_functional_parent CHEBI:32732 [Term] id: CHEBI:32783 name: tyrosinyl radical def: "An alpha-amino-acid radical that has formula C9H10NO3." [] synonym: "tyrosine radical" RELATED [ChEBI:] synonym: "tyrosine(.)" RELATED [ChEBI:] synonym: "tyrosinyl" RELATED [ChEBI:] synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2941069 "Beilstein Registry Number" is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:18186 relationship: is_conjugate_base_of CHEBI:32787 [Term] id: CHEBI:32759 name: L-tyrosinyl radical def: "A tyrosinyl radical that has formula C9H10NO3." [] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosine(.)" RELATED [ChEBI:] synonym: "L-tyrosine radical" RELATED [ChEBI:] synonym: "L-tyrosinyl" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2941070 "Beilstein Registry Number" is_a: CHEBI:32783 relationship: is_enantiomer_of CHEBI:32777 relationship: has_functional_parent CHEBI:17895 relationship: is_conjugate_base_of CHEBI:32763 [Term] id: CHEBI:32766 name: L-tyrosinyl radical residue synonym: "Tyr radical" RELATED [ChEBI:] synonym: "-Tyr(.)-" RELATED [ChEBI:] synonym: "Tyr(.)" RELATED [ChEBI:] synonym: "L-tyrosine radical residue" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:32791 relationship: is_enantiomer_of CHEBI:32781 relationship: is_substituent_group_from CHEBI:32759 relationship: is_conjugate_base_of CHEBI:32767 [Term] id: CHEBI:32777 name: D-tyrosinyl radical def: "A tyrosinyl radical that has formula C9H10NO3." [] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosine(.)" RELATED [ChEBI:] synonym: "D-tyrosinyl" RELATED [ChEBI:] synonym: "D-tyrosine radical" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32783 relationship: is_enantiomer_of CHEBI:32759 relationship: has_functional_parent CHEBI:28479 relationship: is_conjugate_base_of CHEBI:32776 [Term] id: CHEBI:32781 name: D-tyrosinyl radical residue synonym: "D-Tyr(.)" RELATED [ChEBI:] synonym: "-D-Tyr(.)-" RELATED [ChEBI:] synonym: "D-tyrosine radical residue" RELATED [ChEBI:] synonym: "D-Tyr radical" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32791 relationship: is_enantiomer_of CHEBI:32766 relationship: is_substituent_group_from CHEBI:32777 relationship: is_conjugate_base_of CHEBI:32782 [Term] id: CHEBI:32791 name: tyrosinyl radical residue synonym: "tyrosine radical residue" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32783 relationship: is_conjugate_base_of CHEBI:32792 [Term] id: CHEBI:32740 name: cysteinyl radical def: "An alpha-amino-acid radical that has formula C3H6NO2S." [] synonym: "cysteine(.)" RELATED [ChEBI:] synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cys(.)" RELATED [ChEBI:] synonym: "cysteine radical" RELATED [ChEBI:] synonym: "cysteine thiyl radical" RELATED [ChEBI:] synonym: "cystein-S-yl" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1857275 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15356 is_a: CHEBI:33544 [Term] id: CHEBI:32741 name: cysteinyl radical residue synonym: "cysteine radical residue" RELATED [ChEBI:] synonym: "cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32740 is_a: CHEBI:33710 is_a: CHEBI:35417 [Term] id: CHEBI:39477 name: aminoxyls def: "Radicals derived from hydroxylamines by removal of the hydrogen atom from the hydroxy group. The synonymous terms nitroxyl radicals and nitroxides erroneously suggest the presence of a nitro group." [] synonym: "nitroxides" RELATED [ChEBI:] synonym: "nitroxyl radicals" RELATED [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:32849 name: TEMPO def: "An aminoxyl that has formula C9H18NO." [] synonym: "2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [NIST Chemistry WebBook:] synonym: "TEMPO" EXACT [ChemIDplus:] synonym: "1,1,5,5-tetramethylpentamethylene nitroxide" RELATED [NIST Chemistry WebBook:] synonym: "(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,6,6-tetramethylpiperidinooxy radical" RELATED [NIST Chemistry WebBook:] synonym: "C9H18NO" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC(C)(C)N1[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QYTDEUPAUMOIOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2564-83-2 "CAS Registry Number" xref: ChemIDplus:1422418 "Beilstein Registry Number" xref: ChEMBL:709979 "ChEMBL COMPOUND" xref: ChemIDplus:2564-83-2 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:39477 [Term] id: CHEBI:44491 name: 4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl\}amino)-TEMPO def: "The 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO." [] synonym: "N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine" RELATED [PDB:] synonym: "N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE" RELATED [PDBeChem:] synonym: "[4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N6O5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKHCZDZMODGNFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1BAF "PDB" xref: CiteXplore:1920408 "PubMed citation" is_a: CHEBI:48588 is_a: CHEBI:35716 is_a: CHEBI:39477 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:32849 [Term] id: CHEBI:33228 name: TOAC def: "An aminoxyl that has formula C10H19N2O3." [] synonym: "4-amino-4-carboxy-2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [ChemIDplus:] synonym: "2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "(4-amino-4-carboxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TOAC" EXACT [ChemIDplus:] synonym: "C10H19N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=FCTFGDVLBOGMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4139900 "Beilstein Registry Number" xref: Beilstein:3965107 "Beilstein Registry Number" xref: ChemIDplus:15871-57-5 "CAS Registry Number" is_a: CHEBI:26148 is_a: CHEBI:39477 [Term] id: CHEBI:45594 name: 1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-pyrrolidin-3-ylcarbonylamino)propan-2-yl diphosphate is_a: CHEBI:39477 is_a: CHEBI:46731 is_a: CHEBI:22680 is_a: CHEBI:35716 is_a: CHEBI:46770 [Term] id: CHEBI:53728 name: 2-[(2-\{[2-(\{2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl\}amino)ethyl]amino\}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate def: "An aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations." [] synonym: "2,3-bis(hexadecanoyloxy)propyl 2-({[2-({2-[(2,4-dinitro-5-{[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-yl]amino}phenyl)amino]ethyl}amino)-2-oxoethoxy]acetyl}amino)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid hapten II" RELATED [ChEBI:] synonym: "C58H102N7O16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPYGKLYFGRBLPV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7076676 "PubMed citation" xref: CiteXplore:6281271 "PubMed citation" is_a: CHEBI:39477 is_a: CHEBI:37739 [Term] id: CHEBI:32772 name: methyloxidanyl def: "An organic radical that has formula CH3O." [] synonym: "methoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "CH3-O(.)" RELATED [IUPAC:] synonym: "methyloxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methoxyl" RELATED [ChemIDplus:] synonym: "methoxy" RELATED [ChemIDplus:] synonym: "methyloxy" RELATED [ChemIDplus:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "C[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRVDJDISBSALJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2143-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2143-68-2 "CAS Registry Number" xref: Beilstein:1696895 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17790 is_a: CHEBI:36872 [Term] id: CHEBI:29309 name: methyl def: "An organic radical that has formula CH3." [] synonym: "(CH3)(.)" RELATED [ChEBI:] synonym: "Methyl radical" RELATED [NIST Chemistry WebBook:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3(.)" RELATED [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCYWZMWISLQXQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1696831 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2229-07-4 "CAS Registry Number" xref: Gmelin:57 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:36872 [Term] id: CHEBI:46886 name: formylmethyl def: "An organic radical that has formula C2H3O." [] synonym: "2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "[H][C]([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3O/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FATAVLOOLIRUNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4400-01-5 "CAS Registry Number" xref: Gmelin:322850 "Gmelin Registry Number" xref: Beilstein:2036152 "Beilstein Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:46887 name: acetyl def: "An organic radical that has formula C2H3O." [] synonym: "acetyl radical" RELATED [ChemIDplus:] synonym: "methyloxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3CO" RELATED [NIST Chemistry WebBook:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "C[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3O/c1-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TUCNEACPLKLKNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3170-69-2 "CAS Registry Number" xref: ChemIDplus:3170-69-2 "CAS Registry Number" xref: Beilstein:1697938 "Beilstein Registry Number" xref: Gmelin:786 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:29327 name: oxomethyl def: "An organic radical that has formula CHO." [] synonym: "HCO(.)" RELATED [IUPAC:] synonym: "formyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO" RELATED FORMULA [ChEBI:] synonym: "[H][C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFHIDWOYWUOIHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2597-44-6 "CAS Registry Number" xref: Beilstein:1697322 "Beilstein Registry Number" xref: Gmelin:24824 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:16842 [Term] id: CHEBI:33099 name: (hydridonitrato)hydroxidocarbon(.) def: "An organic radical that has formula CH2NO." [] synonym: "(hydridonitrato)hydroxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HNCOH(.)" RELATED [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "O[C]=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2232282 "Beilstein Registry Number" is_a: CHEBI:36872 [Term] id: CHEBI:48372 name: anilinyl def: "An organic radical that has formula C6H6N." [] synonym: "phenylamino" RELATED [IUPAC:] synonym: "anilinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenaminyl" EXACT IUPAC_NAME [IUPAC:] synonym: "anilino radical" RELATED [NIST Chemistry WebBook:] synonym: "anilino" RELATED [IUPAC:] synonym: "C6H6N" RELATED FORMULA [ChEBI:] synonym: "[NH]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMPSHPWCOOUJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1927175 "Beilstein Registry Number" xref: Gmelin:82394 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2348-49-4 "CAS Registry Number" xref: ChemIDplus:2348-49-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17296 is_a: CHEBI:36872 [Term] id: CHEBI:33100 name: carbamoyl def: "An organic radical that has formula CH2NO." [] synonym: "(dihydridonitrato)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NCO(.)" RELATED [IUPAC:] synonym: "carbamoyl" EXACT [ChemIDplus:] synonym: "carbamoyl radical" RELATED [ChemIDplus:] synonym: "aminooxomethyl" RELATED [ChemIDplus:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "N[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2858-51-7 "CAS Registry Number" xref: Beilstein:1901012 "Beilstein Registry Number" xref: Gmelin:239484 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:36872 [Term] id: CHEBI:33053 name: 1H-inden-1-yl def: "An organic radical that has formula C9H7." [] synonym: "1H-inden-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7" RELATED FORMULA [ChEBI:] synonym: "[H][C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGHNDJJPPOAIHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2237858 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:41921 is_a: CHEBI:36872 [Term] id: CHEBI:30085 name: ethynyl def: "An organic radical that has formula C2H." [] synonym: "hydridodicarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HCC(.)" RELATED [IUPAC:] synonym: "C2H(.)" RELATED [IUPAC:] synonym: "ethynyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynyl radical" RELATED [NIST Chemistry WebBook:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "[C]#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEHVFKKSDRMODV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1814004 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2122-48-7 "CAS Registry Number" xref: Gmelin:48916 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_parent_hydride CHEBI:27518 [Term] id: CHEBI:30737 name: trichloromethyl(.) def: "An organic radical that has formula CCl3." [] synonym: "CCl3(.)" RELATED [IUPAC:] synonym: "trichloromethyl free radical" RELATED [ChemIDplus:] synonym: "trichloromethyl(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromethyl" RELATED [NIST Chemistry WebBook:] synonym: "trichloromethyl radical" RELATED [NIST Chemistry WebBook:] synonym: "CCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[C](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBZJXHCVGLJWFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3170-80-7 "CAS Registry Number" xref: ChemIDplus:3170-80-7 "CAS Registry Number" xref: Beilstein:1697502 "Beilstein Registry Number" xref: Gmelin:1835 "Gmelin Registry Number" is_a: CHEBI:36872 [Term] id: CHEBI:51363 name: carbene def: "The electrically neutral species H2C(2.) and its derivatives, in which the carbon is covalently bonded to two univalent groups of any kind or a divalent group and bears two nonbonding electrons, which may be spin-paired (singlet state) or spin-non-paired (triplet state)." [] synonym: "carbenes" EXACT IUPAC_NAME [IUPAC:] synonym: "carbenes" RELATED [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:29357 name: methanediyl def: "A carbene that has formula CH2." [] synonym: "methylene" RELATED [NIST Chemistry WebBook:] synonym: "carbene" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene radical" RELATED [ChemIDplus:] synonym: "methanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2(2.)" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[CH2]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2465-56-7 "CAS Registry Number" xref: Beilstein:1696832 "Beilstein Registry Number" xref: ChemIDplus:2465-56-7 "CAS Registry Number" xref: Gmelin:56 "Gmelin Registry Number" is_a: CHEBI:51363 [Term] id: CHEBI:51375 name: singlet methanediyl def: "A methanediyl that has formula CH2." [] synonym: "dihydridocarbon(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "singlet carbene" RELATED [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[H][C][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29357 [Term] id: CHEBI:51376 name: triplet methanediyl def: "A methanediyl that has formula CH2." [] synonym: "triplet carbene" RELATED [ChEBI:] synonym: "dihydridocarbon(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[H][C][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29357 [Term] id: CHEBI:51365 name: acyl carbene def: "Any compound acyl-C(2.)-R. In organic chemistry, an unspecified acyl carbene is commonly a carboxylic acyl carbene." [] synonym: "acyl carbenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51363 [Term] id: CHEBI:51366 name: imidoyl carbene def: "Carbenes having the structure R-C(=NR')-C(2.)-R''." [] synonym: "imidoyl carbenes" RELATED [ChEBI:] synonym: "imidoyl carbenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51363 [Term] id: CHEBI:51367 name: vinyl carbene def: "Carbenes having a vinylic group on a carbenic carbon atom, RR'C=CR''-C(2.)-R'''." [] synonym: "RR'C=CR''-C(2.)-R'''" RELATED [IUPAC:] synonym: "vinyl carbenes" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl carbenes" RELATED [ChEBI:] is_a: CHEBI:51363 [Term] id: CHEBI:51369 name: N-heterocyclic carbene def: "A compound based on a N-heterocycle containing a carbene C(2.) atom directly bonded to one or two of the heterocyclic nitrogen atoms." [] synonym: "N-heterocyclic carbenes" RELATED [ChEBI:] synonym: "NHC" RELATED [ChEBI:] is_a: CHEBI:51363 [Term] id: CHEBI:51377 name: imidazol-2-ylidenes def: "Carbenes containing an imidazol-2-ylidene skeleton." [] is_a: CHEBI:51369 [Term] id: CHEBI:51378 name: 1,3-dimethylimidazol-2-ylidene def: "An imidazol-2-ylidene that has formula C5H8N2." [] synonym: "1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2" RELATED FORMULA [ChEBI:] synonym: "CN1[C]N(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PQVRXLRYFUEHNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:814508 "Gmelin Registry Number" xref: Beilstein:5424330 "Beilstein Registry Number" is_a: CHEBI:51377 [Term] id: CHEBI:51379 name: imidazol-2-ylidene def: "A member of the imidazol-2-ylidenes that has formula C3H4N2." [] synonym: "1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "[C]1NC=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATQYNBNTEXNNIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1560966 "Beilstein Registry Number" is_a: CHEBI:51377 [Term] id: CHEBI:51370 name: dichlorocarbene def: "A carbene that has formula CCl2." [] synonym: "dichloridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromethylene" RELATED [NIST Chemistry WebBook:] synonym: "CCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[C]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PFBUKDPBVNJDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1605-72-7 "CAS Registry Number" xref: Beilstein:1616279 "Beilstein Registry Number" xref: ChemIDplus:1605-72-7 "CAS Registry Number" xref: Gmelin:200357 "Gmelin Registry Number" is_a: CHEBI:51363 [Term] id: CHEBI:33052 name: 1H-inden-1-ylidene def: "A carbene that is derived from 1H-indene." [] synonym: "indene-1,1-diyl" RELATED [ChEBI:] synonym: "indenylidene" RELATED [ChEBI:] synonym: "1H-inden-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6" RELATED FORMULA [ChEBI:] synonym: "[C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRBHURBJIHILRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7420867 "Beilstein Registry Number" xref: Beilstein:2515168 "Beilstein Registry Number" xref: Reaxys:2515168 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:41921 is_a: CHEBI:51363 [Term] id: CHEBI:51382 name: hydridocarbon synonym: "hydridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:29430 name: hydridocarbon(.) def: "A hydridocarbon that has formula CH." [] synonym: "hydridocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridocarbon(.) (doublet)" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH)(.)" RELATED [IUPAC:] synonym: "CH(.)" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "[C][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:51382 [Term] id: CHEBI:51383 name: hydridocarbon(3.) def: "A hydridocarbon that has formula CH." [] synonym: "methylidyne" RELATED [IUPAC:] synonym: "CH(3.)" RELATED [IUPAC:] synonym: "carbyne" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridocarbon(3.) (quartet)" RELATED [IUPAC:] synonym: "hydridocarbon(3.)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanetriyl" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "[CH]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24689 "Gmelin Registry Number" xref: Beilstein:7801830 "Beilstein Registry Number" is_a: CHEBI:51382 [Term] id: CHEBI:36769 name: cyclopentadienyl def: "An organic radical that has formula C5H5." [] synonym: "cyclopentadienyl radical" RELATED [NIST Chemistry WebBook:] synonym: "cyclopentadienyl" EXACT [IUPAC:] synonym: "cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "[CH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPYIUKIBUJFXII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323080 "Gmelin Registry Number" xref: Beilstein:2070324 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2143-53-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30664 is_a: CHEBI:36872 [Term] id: CHEBI:16504 name: monodehydro-L-ascorbic acid alt_id: CHEBI:25385 alt_id: CHEBI:14614 alt_id: CHEBI:6981 def: "An organic radical that has formula C6H7O6." [] synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Monodehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01041 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:59513 is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:51440 [Term] id: CHEBI:15817 name: semiquinone alt_id: CHEBI:26646 alt_id: CHEBI:15079 alt_id: CHEBI:9103 def: "An organic radical resulting from the formal addition of one hydrogen atom with its electron to a quinone (or from the formal removal of one hydrogen atom with its electron from the corresponding hydroquinone)." [] synonym: "semiquinones" RELATED [ChEBI:] synonym: "semiquinone" EXACT [UniProt:] synonym: "Semiquinone" EXACT [KEGG COMPOUND:] synonym: "Semiquinone radical" RELATED [KEGG COMPOUND:] synonym: "Semidione" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05309 "KEGG COMPOUND" is_a: CHEBI:36872 [Term] id: CHEBI:48452 name: pyrroloquinoline semiquinone def: "A semiquinone that has formula C14H7N2O8." [] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4-one-5-ol" RELATED [ChemIDplus:] synonym: "(2,7,9-tricarboxy-5-hydroxy-1H-pyrrolo[2,3-f]quinolin-4-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,9-tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one" RELATED [ChemIDplus:] synonym: "PQQH" RELATED [ChemIDplus:] synonym: "pyrrolo-quinoline semiquinone" RELATED [ChemIDplus:] synonym: "C14H7N2O8" RELATED FORMULA [ChEBI:] synonym: "[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H7N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,18H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRODJWIGYCXIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84371-05-1 "CAS Registry Number" is_a: CHEBI:26461 is_a: CHEBI:15817 is_a: CHEBI:27093 [Term] id: CHEBI:22730 name: benzosemiquinones def: "A semiquinone derived from a benzoquinone by formal addition of one hydrogen atom with its electron." [] is_a: CHEBI:15817 [Term] id: CHEBI:28301 name: o-Benzosemiquinone alt_id: CHEBI:25616 alt_id: CHEBI:10608 is_a: CHEBI:22730 [Term] id: CHEBI:17977 name: benzosemiquinone alt_id: CHEBI:3035 alt_id: CHEBI:13881 alt_id: CHEBI:25820 def: "A member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone)." [] synonym: "semiquinone radical" RELATED [ChEBI:] synonym: "1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl" RELATED [IUPAC:] synonym: "4-hydroxyphenyloxyl" RELATED [ChEBI:] synonym: "hydroquinone radical" RELATED [ChEBI:] synonym: "p-benzosemiquinone radical" RELATED [ChEBI:] synonym: "(4-hydroxyphenyl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Benzosemiquinone" RELATED [KEGG COMPOUND:] synonym: "Benzosemiquinone" EXACT [KEGG COMPOUND:] synonym: "C6H5O2" RELATED FORMULA [ChEBI:] synonym: "[O]c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLHUBROMZOAQMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2040548 "Reaxys Registry Number" xref: KEGG COMPOUND:C02389 "KEGG COMPOUND" is_a: CHEBI:22730 [Term] id: CHEBI:62801 name: ethyl def: "An organic radical derived from ethane." [] synonym: "(CH3CH2)(.)" RELATED [ChEBI:] synonym: "Et(.)" RELATED [ChEBI:] synonym: "CH3CH2(.)" RELATED [ChEBI:] synonym: "ethyl radical" RELATED [ChEBI:] synonym: "ethane radical" RELATED [ChEBI:] synonym: "C2H5" RELATED FORMULA [ChEBI:] synonym: "[H][C]([H])C([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5/c1-2/h1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21395223 "PubMed citation" xref: ChemIDplus:2025-56-1 "CAS Registry Number" xref: Reaxys:1696838 "Reaxys Registry Number" xref: NIST Chemistry WebBook:2025-56-1 "CAS Registry Number" xref: CiteXplore:21548615 "PubMed citation" is_a: CHEBI:36872 relationship: has_parent_hydride CHEBI:42266 [Term] id: CHEBI:29431 name: methanetriyl synonym: "hydridocarbon(3.)(quartet)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH(3.)" RELATED [IUPAC:] synonym: "(CH)(3.)" RELATED [ChEBI:] synonym: "methanetriyl" EXACT IUPAC_NAME [IUPAC:] relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:26519 [Term] id: CHEBI:24835 name: inorganic molecular entity def: "A molecular entity that contains no carbon." [] synonym: "anorganische Verbindungen" RELATED [ChEBI:] synonym: "inorganics" RELATED [ChEBI:] synonym: "inorganic compounds" RELATED [ChEBI:] synonym: "inorganic molecular entities" RELATED [ChEBI:] synonym: "inorganic entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:24836 name: inorganic oxide synonym: "inorganic oxides" RELATED [ChEBI:] is_a: CHEBI:25741 is_a: CHEBI:24835 [Term] id: CHEBI:24837 name: inorganic peroxide def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] synonym: "inorganic peroxides" RELATED [ChEBI:] synonym: "inorganic peroxide" EXACT [ChEBI:] is_a: CHEBI:24836 is_a: CHEBI:25940 [Term] id: CHEBI:16240 name: hydrogen peroxide alt_id: CHEBI:24637 alt_id: CHEBI:13354 alt_id: CHEBI:13355 alt_id: CHEBI:5586 alt_id: CHEBI:44812 def: "An inorganic peroxide that has formula H2O2." [] synonym: "dihydrogen dioxide" RELATED [IUPAC:] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOOH" RELATED [IUPAC:] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[OH(OH)]" RELATED [MolBase:] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxydol" RELATED [KEGG COMPOUND:] synonym: "Hydrogen peroxide" EXACT [KEGG COMPOUND:] synonym: "H2O2" RELATED [KEGG COMPOUND:] synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem:] synonym: "H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:295106 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7722-84-1 "CAS Registry Number" xref: Beilstein:3587191 "Beilstein Registry Number" xref: MolBase:932 "MolBase" xref: Gmelin:509 "Gmelin Registry Number" xref: ChemIDplus:7722-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C00027 "KEGG COMPOUND" xref: KEGG COMPOUND:7722-84-1 "CAS Registry Number" xref: PDBeChem:PEO "PDBeChem" relationship: is_conjugate_acid_of CHEBI:29192 is_a: CHEBI:24837 is_a: CHEBI:26523 [Term] id: CHEBI:35927 name: chlorine peroxide def: "A dichlorine dioxide that has formula Cl2O2." [] synonym: "bis(chloridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClOOCl" RELATED [IUPAC:] synonym: "chlorine oxide" RELATED [ChemIDplus:] synonym: "dichlorine peroxide" RELATED [IUPAC:] synonym: "dichlorine dioxide" RELATED [NIST Chemistry WebBook:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] synonym: "ClOOCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O2/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAYPHUUCLRDEAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12292-23-8 "CAS Registry Number" xref: NIST Chemistry WebBook:12292-23-8 "CAS Registry Number" is_a: CHEBI:24837 is_a: CHEBI:52355 [Term] id: CHEBI:29391 name: peroxybis(sulfanide) def: "An inorganic peroxide that has formula O2S2." [] synonym: "dioxidanedithiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxybis(sulfanide)" EXACT [IUPAC:] synonym: "bis(sulfidooxygenate)(O--O)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SOOS](2-)" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[S-]OO[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c3-1-2-4/h3-4H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBNJSZYFWVVQBO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:24837 is_a: CHEBI:48154 [Term] id: CHEBI:62750 name: nitrosoperoxycarbonic acid def: "A carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals." [] synonym: "CHNO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)OON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSZMOTXUZYNGAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12379821 "PubMed citation" is_a: CHEBI:24837 relationship: is_conjugate_acid_of CHEBI:62726 is_a: CHEBI:35605 is_a: CHEBI:35800 [Term] id: CHEBI:26864 name: technetium dioxide def: "A technetium molecular entity that has formula O2Tc." [] synonym: "technetium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "TcO2" RELATED [ChEBI:] synonym: "technetium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Tc" RELATED FORMULA [ChEBI:] synonym: "O=[Tc]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.Tc" RELATED InChI [ChEBI:] synonym: "InChIKey=CVKJXWOUXWRRJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:12036-16-7 "CAS Registry Number" xref: ChEBI:c0787 "UM-BBD compID" xref: Gmelin:873611 "Gmelin Registry Number" is_a: CHEBI:24836 is_a: CHEBI:26865 [Term] id: CHEBI:35196 name: nitrogen oxide synonym: "oxides of nitrogen" RELATED [ChEBI:] synonym: "nitrogen oxides" RELATED [ChEBI:] is_a: CHEBI:51143 is_a: CHEBI:24836 [Term] id: CHEBI:17045 name: dinitrogen oxide alt_id: CHEBI:7598 alt_id: CHEBI:14661 alt_id: CHEBI:25568 alt_id: CHEBI:44250 def: "A nitrogen oxide that has formula N2O." [] synonym: "laughing gas" RELATED [ChemIDplus:] synonym: "nitrogenium oxydulatum" RELATED [ChEBI:] synonym: "Lachgas" RELATED [ChEBI:] synonym: "NNO" RELATED [IUPAC:] synonym: "protoxyde d'azote" RELATED [ChemIDplus:] synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "factitious air" RELATED [ChemIDplus:] synonym: "nitrogen protoxide" RELATED [ChemIDplus:] synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Distickstoffmonoxid" RELATED [ChEBI:] synonym: "diazyne 1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "Stickstoff(I)-oxid" RELATED [ChEBI:] synonym: "gaz hilarant" RELATED [ChEBI:] synonym: "oxyde nitreux" RELATED [ChEBI:] synonym: "N2O" RELATED [IUPAC:] synonym: "Dinitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "Nitrous oxide" RELATED [KEGG COMPOUND:] synonym: "Dinitrogen oxide" EXACT [KEGG COMPOUND:] synonym: "NITROUS OXIDE" RELATED [PDBeChem:] synonym: "N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O/c1-2-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPLMRYTRLFLPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2153410 "Gmelin Registry Number" xref: Beilstein:8137358 "Beilstein Registry Number" xref: ChemIDplus:10024-97-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10024-97-2 "CAS Registry Number" xref: ChEMBL:796929 "ChEMBL COMPOUND" xref: KEGG COMPOUND:10024-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C00887 "KEGG COMPOUND" xref: UM-BBD:c0650 "UM-BBD compID" xref: PDBeChem:N2O "PDBeChem" is_a: CHEBI:35196 relationship: has_role CHEBI:38870 relationship: has_role CHEBI:60797 [Term] id: CHEBI:29120 name: oxidonitrogen(1+) def: "A nitrogen oxide that has formula NO." [] synonym: "Nitrogen oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "Nitrosyl ion" RELATED [ChemIDplus:] synonym: "oxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO](+)" RELATED [MolBase:] synonym: "NO(+)" RELATED [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "N#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEJOCWOXCDWNID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14452-93-8 "CAS Registry Number" xref: MolBase:934 "MolBase" xref: ChemIDplus:14452-93-8 "CAS Registry Number" xref: Gmelin:456 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29803 name: dinitrogen tetraoxide def: "A nitrogen oxide that has formula N2O4." [] synonym: "Distickstofftetroxid" RELATED [ChEBI:] synonym: "[N(NO2)O2]" RELATED [MolBase:] synonym: "bis(dioxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2NNO2" RELATED [IUPAC:] synonym: "dinitrogen tetroxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen tetroxide" RELATED [ChemIDplus:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZPJSADLPSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10544-72-6 "CAS Registry Number" xref: MolBase:940 "MolBase" xref: ChemIDplus:10544-72-6 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:33101 name: nitrogen dioxide alt_id: CHEBI:29332 alt_id: CHEBI:39851 alt_id: CHEBI:29784 def: "A nitrogen oxide that has formula NO2." [] synonym: "NO2(.)" RELATED [IUPAC:] synonym: "nitryl" RELATED [IUPAC:] synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO2)(.)" RELATED [IUPAC:] synonym: "ONO(.)" RELATED [IUPAC:] synonym: "NITROGEN DIOXIDE" EXACT [PDBeChem:] synonym: "[NO2]" RELATED [MolBase:] synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED [ChEBI:] synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Stickstoffdioxid" RELATED [NIST Chemistry WebBook:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "O=[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCXJVPUVTGWSNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:2NO "PDBeChem" xref: ChemIDplus:10102-44-0 "CAS Registry Number" xref: Gmelin:976 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10102-44-0 "CAS Registry Number" xref: MolBase:939 "MolBase" is_a: CHEBI:35196 [Term] id: CHEBI:29329 name: nitrooxidanyl def: "A nitrogen oxide that has formula NO3." [] synonym: "trioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO3)(.)" RELATED [IUPAC:] synonym: "nitrogen trioxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2NO(.)" RELATED [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YPJKMVATUPSWOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12033-49-7 "CAS Registry Number" xref: Gmelin:1573 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29804 name: 1,2-dinitrosodioxidane def: "A nitrogen oxide that has formula N2O4." [] synonym: "2,5-diazy-1,3,4,6-tetraoxy[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "ONOONO" RELATED [IUPAC:] synonym: "1,2-dinitrosodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(nitrosyl-kappaN-oxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "O=NOON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O4/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XTVRPSBYSGATQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 [Term] id: CHEBI:29799 name: dinitrogen trioxide def: "A nitrogen oxide that has formula N2O3." [] synonym: "O2NNO" RELATED [IUPAC:] synonym: "Dinitrogen trioxide" EXACT [NIST Chemistry WebBook:] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O3/c3-1-2(4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=LZDSILRDTDCIQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10544-73-7 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29802 name: dinitrogen pentaoxide def: "A nitrogen oxide that has formula N2O5." [] synonym: "dinitrogen pentaoxide" EXACT [IUPAC:] synonym: "mu-oxido-bis(dioxidonitrogen)" EXACT IUPAC_NAME [IUPAC:] synonym: "Salpetersaeureanhydrid" RELATED [ChEBI:] synonym: "dinitrooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitrogen pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "O2NONO2" RELATED [IUPAC:] synonym: "Distickstoffpentoxid" RELATED [ChEBI:] synonym: "N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWWCURLKEXEFQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10102-03-1 "CAS Registry Number" xref: Gmelin:2466 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10102-03-1 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29800 name: mu-oxidobis(oxidonitrogen) def: "A nitrogen oxide that has formula N2O3." [] synonym: "O=N-O-N=O" RELATED [NIST Chemistry WebBook:] synonym: "mu-oxidobis(oxidonitrogen)" EXACT [ChEBI:] synonym: "ONONO" RELATED [IUPAC:] synonym: "dinitrosooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "O=NON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOYNUHKXVGWFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:122413-35-8 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29121 name: oxidonitrate(1-) def: "A nitrogen oxide that has formula NO." [] synonym: "Nitric oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "oxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonitrate(1-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "NO(-)" RELATED [IUPAC:] synonym: "oxonitrate(I) anion" EXACT IUPAC_NAME [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "[N-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14967-78-3 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29797 name: dioxohydrazine def: "A nitrogen oxide that has formula N2O2." [] synonym: "bis(oxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxohydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONNO" RELATED [IUPAC:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "O=NN=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O2/c3-1-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AZLYZRGJCVQKKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1035 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29801 name: trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-) def: "A nitrogen oxide that has formula N2O3." [] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O2NNO](2-)" RELATED [IUPAC:] synonym: "N2O3(2-)" RELATED [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]N([O-])N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O3/c3-1-2(4)5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDJGQNJPALSQEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 [Term] id: CHEBI:29424 name: dioxidonitrogen(1+) def: "A nitrogen oxide that has formula NO2." [] synonym: "NO2+" RELATED [NIST Chemistry WebBook:] synonym: "dioxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO2)(+)" RELATED [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "O=[N+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMBRFUXPXNIUCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14522-82-8 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:33623 name: aluminium oxides synonym: "oxides of aluminium" RELATED [ChEBI:] synonym: "oxides of aluminum" RELATED [ChEBI:] synonym: "aluminum oxides" RELATED [ChEBI:] is_a: CHEBI:33620 is_a: CHEBI:24836 [Term] id: CHEBI:30187 name: aluminium oxide synonym: "aluminium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminiumoxid" RELATED [ChEBI:] synonym: "Tonerde" RELATED [ChEBI:] synonym: "dialuminium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum oxide" RELATED [ChemIDplus:] synonym: "alumina" RELATED [NIST Chemistry WebBook:] synonym: "Al2O3" RELATED [IUPAC:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:1344-28-1 "CAS Registry Number" xref: Gmelin:11099 "Gmelin Registry Number" xref: ChemIDplus:1344-28-1 "CAS Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30191 name: alpha-aluminium oxide synonym: "Al2O3 (corundum type)" RELATED [IUPAC:] synonym: "corundum" RELATED [ChemIDplus:] synonym: "Korund" RELATED [ChemIDplus:] synonym: "alpha-Aluminiumoxid" RELATED [ChEBI:] synonym: "alpha-Al2O3" RELATED [ChEBI:] synonym: "alpha-alumina" RELATED [ChEBI:] synonym: "aluminium(III) oxide (corundum type)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1302-74-5 "CAS Registry Number" xref: Gmelin:33897 "Gmelin Registry Number" xref: Gmelin:81283 "Gmelin Registry Number" is_a: CHEBI:30187 [Term] id: CHEBI:30192 name: gamma-aluminium oxide synonym: "gamma- Aluminiumoxid" RELATED [ChEBI:] synonym: "gamma-Al2O3" RELATED [ChEBI:] synonym: "gamma-alumina" RELATED [ChEBI:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: Gmelin:21086 "Gmelin Registry Number" is_a: CHEBI:30187 [Term] id: CHEBI:30128 name: oxidoaluminium def: "An aluminium oxide that has formula AlO." [] synonym: "aluminium monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlO]" RELATED [IUPAC:] synonym: "Aluminum monoxide" RELATED [NIST Chemistry WebBook:] synonym: "aluminium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "O=[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.O" RELATED InChI [ChEBI:] synonym: "InChIKey=AIRCTMFFNKZQPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:349 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14457-64-8 "CAS Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30130 name: oxidoaluminate(1-) def: "An aluminium oxide that has formula AlO." [] synonym: "oxidoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO-" RELATED [NIST Chemistry WebBook:] synonym: "aluminum oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "AlO(-)" RELATED [IUPAC:] synonym: "[AlO](-)" RELATED [ChEBI:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "[O-][Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.O/q;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFOAGJJIFDBIGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12758-12-2 "CAS Registry Number" xref: Gmelin:130138 "Gmelin Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30129 name: oxidoaluminium(1+) def: "An aluminium oxide that has formula AlO." [] synonym: "Aluminum oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "oxidoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO(+)" RELATED [IUPAC:] synonym: "[AlO](+)" RELATED [ChEBI:] synonym: "AlO+" RELATED [NIST Chemistry WebBook:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "O=[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.O/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=AENDPCOLKHDBIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48943 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12588-30-6 "CAS Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30188 name: hydroxidooxidoaluminium def: "An aluminium hydroxide that has formula AlHO2." [] synonym: "hydroxidooxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO(OH)" RELATED [IUPAC:] synonym: "aluminum oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum hydroxide oxide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum hydroxide oxide (Al(OH)O)" RELATED [ChemIDplus:] synonym: "OAlOH" RELATED [NIST Chemistry WebBook:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[Al]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.H2O.O/h;1H2;/q+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAHBNUUHRFUEAI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24623-77-6 "CAS Registry Number" xref: NIST Chemistry WebBook:24623-77-6 "CAS Registry Number" xref: Gmelin:463741 "Gmelin Registry Number" is_a: CHEBI:33626 is_a: CHEBI:33623 [Term] id: CHEBI:30190 name: alpha-hydroxidooxidoaluminium synonym: "hydroxidooxidoaluminium (diaspore type)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-AlO(OH)" RELATED [ChEBI:] synonym: "diaspore" RELATED [ChEBI:] synonym: "AlO(OH) (diaspore type)" RELATED [IUPAC:] synonym: "Diaspore (Al(OH)O)" RELATED [ChemIDplus:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] xref: Gmelin:6007 "Gmelin Registry Number" xref: Gmelin:946542 "Gmelin Registry Number" xref: ChemIDplus:14457-84-2 "CAS Registry Number" is_a: CHEBI:30188 [Term] id: CHEBI:30189 name: gamma-hydroxidooxidoaluminium synonym: "Boehmite" RELATED [ChemIDplus:] synonym: "Boehmite (Al(OH)O)" RELATED [ChemIDplus:] synonym: "gamma-AlO(OH)" RELATED [ChEBI:] synonym: "AlO(OH) (boehmite type)" RELATED [IUPAC:] synonym: "hydroxidooxidoaluminium (boehmite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1318-23-6 "CAS Registry Number" xref: Gmelin:368741 "Gmelin Registry Number" is_a: CHEBI:30188 [Term] id: CHEBI:35777 name: boron oxide synonym: "oxides of boron" RELATED [ChEBI:] synonym: "boron oxides" RELATED [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:24836 [Term] id: CHEBI:30163 name: diboron trioxide def: "A boron oxide that has formula B2O3." [] synonym: "B2O3" RELATED [ChEBI:] synonym: "Boric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Boric oxide" RELATED [NIST Chemistry WebBook:] synonym: "Boron oxide" RELATED [ChemIDplus:] synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "B2O3" RELATED FORMULA [ChEBI:] synonym: "O=BOB=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JKWMSGQKBLHBQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:11108 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1303-86-2 "CAS Registry Number" xref: ChemIDplus:1303-86-2 "CAS Registry Number" is_a: CHEBI:35777 [Term] id: CHEBI:30162 name: oxidoboron def: "A boron oxide that has formula BO." [] synonym: "boron monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[BO]" RELATED [IUPAC:] synonym: "boron monooxide" RELATED [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "[B]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MOWNZPNSYMGTMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12505-77-0 "CAS Registry Number" is_a: CHEBI:35777 [Term] id: CHEBI:30161 name: oxidoboron(1+) def: "A boron oxide that has formula BO." [] synonym: "BO+" RELATED [NIST Chemistry WebBook:] synonym: "[BO](+)" RELATED [ChEBI:] synonym: "BO(+)" RELATED [IUPAC:] synonym: "oxidoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "B#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSXTYPBDUJXGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35777 [Term] id: CHEBI:33327 name: silicon oxide synonym: "silicon oxides" RELATED [ChEBI:] synonym: "oxides of silicon" RELATED [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:24836 [Term] id: CHEBI:30563 name: silicon dioxide def: "A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens." [] synonym: "silica" RELATED [ChEBI:] synonym: "SiO2" RELATED [IUPAC:] synonym: "(SiO2)n" RELATED [ChEBI:] synonym: "silicic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Siliziumdioxid" RELATED [ChEBI:] synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Kieselsaeureanhydrid" RELATED [ChEBI:] synonym: "[SiO2]" RELATED [MolBase:] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "O=[Si]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2Si/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYPSYNLAJGMNEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7631-86-9 "CAS Registry Number" xref: CiteXplore:8991630 "PubMed citation" xref: ChemIDplus:7631-86-9 "CAS Registry Number" xref: Gmelin:200274 "Gmelin Registry Number" xref: MolBase:887 "MolBase" xref: Reaxys:3902804 "Reaxys Registry Number" is_a: CHEBI:33327 [Term] id: CHEBI:46727 name: quartz synonym: "Quarz" RELATED [ChEBI:] synonym: "Quartz" EXACT [ChemIDplus:] synonym: "Tiefquarz" RELATED [ChEBI:] synonym: "alpha-quartz" RELATED [ChemIDplus:] synonym: "silicon oxide" RELATED [NIST Chemistry WebBook:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:14808-60-7 "CAS Registry Number" xref: ChemIDplus:14808-60-7 "CAS Registry Number" is_a: CHEBI:46725 is_a: CHEBI:30563 [Term] id: CHEBI:46728 name: chalcedony synonym: "Chalcedon" RELATED [ChEBI:] synonym: "Chalzedon" RELATED [ChEBI:] synonym: "calcedoine" RELATED [ChEBI:] synonym: "Chalcedony" EXACT [ChemIDplus:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14639-89-5 "CAS Registry Number" is_a: CHEBI:46725 is_a: CHEBI:30563 [Term] id: CHEBI:46729 name: vitreous silica synonym: "fused silica" RELATED [NIST Chemistry WebBook:] synonym: "amorphous silica" RELATED [ChemIDplus:] synonym: "silica glass" RELATED [NIST Chemistry WebBook:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:60676-86-0 "CAS Registry Number" xref: ChemIDplus:60676-86-0 "CAS Registry Number" is_a: CHEBI:30563 [Term] id: CHEBI:50828 name: silicon dioxide nanoparticle def: "A nanoparticle consisting of silicon dioxide." [] synonym: "silica nanoparticle" RELATED [ChEBI:] synonym: "O2Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:30563 is_a: CHEBI:52855 [Term] id: CHEBI:64393 name: hydrated silica def: "A mineral comprised of silicon dioxide, with variable amounts of water in its formula." [] synonym: "SiO2.nH2O" RELATED FORMULA [ChEBI:] xref: Wikipedia:Hydrated_silica "Wikipedia" is_a: CHEBI:46662 relationship: has_part CHEBI:30563 [Term] id: CHEBI:64389 name: biogenic silica def: "A biogenic mineral comprised of hydrated silica." [] synonym: "opal" RELATED [ChEBI:] synonym: "BSi" RELATED [ChEBI:] synonym: "biogenic opal" RELATED [ChEBI:] synonym: "amorphous opaline silica" RELATED [ChEBI:] xref: CiteXplore:22206457 "PubMed citation" xref: CiteXplore:22493663 "PubMed citation" xref: CiteXplore:21218791 "PubMed citation" xref: CiteXplore:22329153 "PubMed citation" xref: CiteXplore:22026500 "PubMed citation" xref: CiteXplore:21144655 "PubMed citation" xref: CiteXplore:21882858 "PubMed citation" xref: CiteXplore:20740543 "PubMed citation" xref: CiteXplore:20614779 "PubMed citation" xref: Wikipedia:Biogenic_silica "Wikipedia" xref: CiteXplore:20417087 "PubMed citation" xref: CiteXplore:18575106 "PubMed citation" xref: CiteXplore:22308450 "PubMed citation" xref: CiteXplore:22085267 "PubMed citation" xref: CiteXplore:20136720 "PubMed citation" xref: CiteXplore:21954593 "PubMed citation" is_a: CHEBI:64391 is_a: CHEBI:64393 [Term] id: CHEBI:30588 name: silicon monoxide def: "A silicon oxide that has formula OSi." [] synonym: "oxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "SiO" RELATED [IUPAC:] synonym: "silicon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "[O+]#[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OSi/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIVNPJMFVYWSIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10097-28-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10097-28-6 "CAS Registry Number" xref: Gmelin:382 "Gmelin Registry Number" is_a: CHEBI:33327 [Term] id: CHEBI:30589 name: oxidosilicon(1+) def: "A silicon oxide that has formula OSi." [] synonym: "SiO(+)" RELATED [IUPAC:] synonym: "oxidosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "OSi+" RELATED [NIST Chemistry WebBook:] synonym: "[SiO](+)" RELATED [ChEBI:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "[O]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OSi/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVRFXMLYJICKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24801 "Gmelin Registry Number" is_a: CHEBI:33327 [Term] id: CHEBI:33501 name: uranium oxide synonym: "uranium oxides" RELATED [ChEBI:] synonym: "uranium oxide" EXACT [ChEBI:] is_a: CHEBI:24836 is_a: CHEBI:37587 [Term] id: CHEBI:29124 name: dioxouranium(1+) def: "An uranium oxide that has formula O2U." [] synonym: "dioxouranium(1+)" EXACT [IUPAC:] synonym: "dioxidouranium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[UO2](+)" RELATED [ChEBI:] synonym: "UO2(+)" RELATED [IUPAC:] synonym: "dioxidouranium(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranyl(V) cation" RELATED [ChEBI:] synonym: "uranyl(1+)" RELATED [ChEBI:] synonym: "uranyl(1+) ion" RELATED [ChEBI:] synonym: "dioxouranium(V)" RELATED [IUPAC:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.U/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQFOSFQUUEWOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1892 "Gmelin Registry Number" is_a: CHEBI:33501 [Term] id: CHEBI:43515 name: dioxouranium(2+) alt_id: CHEBI:43511 alt_id: CHEBI:27215 def: "An uranium oxide that has formula O2U." [] synonym: "URANYL (VI) ION" RELATED [PDBeChem:] synonym: "dioxidouranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranyl ion(2+)" RELATED [ChemIDplus:] synonym: "uranyl(VI) cation" RELATED [ChEBI:] synonym: "dioxouranium(VI)" RELATED [IUPAC:] synonym: "dioxouranium(2+)" EXACT [IUPAC:] synonym: "[UO2](2+)" RELATED [MolBase:] synonym: "dioxidouranium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranyl ion" RELATED [ChEBI:] synonym: "uranyl(2+)" RELATED [ChEBI:] synonym: "uranyl(2+) ion" RELATED [ChEBI:] synonym: "UO2(2+)" RELATED [IUPAC:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U++]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.U/q;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYICGPHECJFCBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IUM "PDBeChem" xref: Gmelin:1893 "Gmelin Registry Number" xref: ChEBI:c0722 "UM-BBD compID" xref: ChemIDplus:16637-16-4 "CAS Registry Number" xref: MolBase:1876 "MolBase" is_a: CHEBI:33501 [Term] id: CHEBI:35174 name: vanadium oxide synonym: "vanadium oxides" RELATED [ChEBI:] is_a: CHEBI:27275 is_a: CHEBI:24836 [Term] id: CHEBI:30047 name: vanadium dioxide def: "A vanadium oxide that has formula O2V." [] synonym: "vanadium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "VO2" RELATED [IUPAC:] synonym: "vanadium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[VO2]" RELATED [MolBase:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.V" RELATED InChI [ChEBI:] synonym: "InChIKey=GRUMUEUJTSXQOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:873472 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12036-21-4 "CAS Registry Number" xref: MolBase:1571 "MolBase" is_a: CHEBI:35174 [Term] id: CHEBI:30048 name: dioxidovanadium(1+) def: "A vanadium oxide that has formula O2V." [] synonym: "dioxidovanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[VO2](+)" RELATED [ChEBI:] synonym: "VO2(+)" RELATED [IUPAC:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.V/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAZIGFGVBWJXOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1172 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30044 name: vanadium monoxide def: "A vanadium oxide that has formula OV." [] synonym: "VO" RELATED [IUPAC:] synonym: "vanadium(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium monooxide" RELATED [IUPAC:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "O=[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O.V" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYSTTGVDIFUAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532274 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12035-98-2 "CAS Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30046 name: oxidovanadium(2+) def: "A vanadium oxide that has formula OV." [] synonym: "oxovanadium(IV)" RELATED [IUPAC:] synonym: "oxidovanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "VO(2+)" RELATED [IUPAC:] synonym: "[VO](2+)" RELATED [ChEBI:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "O=[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O.V/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHHDXUNFNAZUGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30045 name: divanadium pentaoxide def: "A vanadium oxide that has formula O5V2." [] synonym: "V2O5" RELATED [IUPAC:] synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(V) oxide" RELATED [IUPAC:] synonym: "O5V2" RELATED FORMULA [ChEBI:] synonym: "O=[V](=O)O[V](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.2V" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTDGMZSJNCJKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1314-62-1 "CAS Registry Number" xref: Gmelin:82259 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:37749 name: halogen oxide synonym: "halogen oxides" RELATED [ChEBI:] synonym: "halogen oxide" EXACT [ChEBI:] is_a: CHEBI:24836 [Term] id: CHEBI:37750 name: chlorine oxide synonym: "chlorine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 [Term] id: CHEBI:29418 name: dioxidochlorine(1+) def: "A chlorine oxide that has formula ClO2." [] synonym: "dioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2(+)" RELATED [IUPAC:] synonym: "[ClO2](+)" RELATED [ChEBI:] synonym: "OClO+" RELATED [NIST Chemistry WebBook:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "O=[Cl+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVQYMEMTCMFUIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100601 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25052-55-5 "CAS Registry Number" is_a: CHEBI:37750 [Term] id: CHEBI:29417 name: trioxidochlorine(1+) def: "A chlorine oxide that has formula ClO3." [] synonym: "trioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO3](+)" RELATED [ChEBI:] synonym: "ClO3(+)" RELATED [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "O=[Cl+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFDBCKHPKUNCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100671 "Gmelin Registry Number" is_a: CHEBI:37750 [Term] id: CHEBI:30140 name: (dichlorine dioxide)(1+) synonym: "O2Cl2(+)" RELATED [IUPAC:] synonym: "Cl2O2(+)" RELATED [IUPAC:] synonym: "[Cl2O2](+)" RELATED [ChEBI:] synonym: "(dioxygen dichloride)(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37750 [Term] id: CHEBI:52353 name: chlorine perchlorate def: "A chlorine oxide that is the chloro derivative of perchloric acid." [] synonym: "ClOClO3" RELATED [NIST Chemistry WebBook:] synonym: "(chlorooxy)chlorane trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O4" RELATED FORMULA [ChEBI:] synonym: "ClOCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O4/c1-6-2(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=JRONPIZRZBBOBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:16498860 "Reaxys Registry Number" xref: Wikipedia:Chlorine_perchlorate "Wikipedia" xref: ChemIDplus:27218-16-2 "CAS Registry Number" xref: NIST Chemistry WebBook:27218-16-2 "CAS Registry Number" is_a: CHEBI:37750 relationship: has_functional_parent CHEBI:29221 [Term] id: CHEBI:52355 name: dichlorine dioxide synonym: "O2Cl2" RELATED [IUPAC:] synonym: "Cl2O2" RELATED [IUPAC:] synonym: "Dichlordioxid" RELATED [ChEBI:] synonym: "dioxygen dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37750 [Term] id: CHEBI:52354 name: chloro chlorite def: "A dichlorine dioxide that has formula Cl2O2." [] synonym: "Cl(ClO2)" RELATED [NIST Chemistry WebBook:] synonym: "ClOClO" RELATED [NIST Chemistry WebBook:] synonym: "(chlorooxy)chlorane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "ClOCl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O2/c1-4-2-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JFBJUMZWZDHTIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:105206-44-8 "CAS Registry Number" is_a: CHEBI:52355 [Term] id: CHEBI:52356 name: dichlorine heptaoxide def: "A chlorine oxide that has formula Cl2O7." [] synonym: "oxybis(chlorane) hexaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "dichlorine heptoxide" RELATED [NIST Chemistry WebBook:] synonym: "Cl2O7" RELATED [IUPAC:] synonym: "(perchloryloxy)chlorane trioxide" RELATED [NIST Chemistry WebBook:] synonym: "Dichlorheptaoxid" RELATED [ChEBI:] synonym: "Cl2O7" RELATED FORMULA [ChEBI:] synonym: "O=Cl(=O)(=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O7/c3-1(4,5)9-2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=SCDFUIZLRPEIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12015-53-1 "CAS Registry Number" xref: ChemIDplus:12015-53-1 "CAS Registry Number" is_a: CHEBI:37750 [Term] id: CHEBI:37751 name: iodine oxide synonym: "iodine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 is_a: CHEBI:24860 [Term] id: CHEBI:29907 name: trioxidoiodine(1+) def: "An iodine oxide that has formula IO3." [] synonym: "trioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3(+)" RELATED [IUPAC:] synonym: "[IO3](+)" RELATED [ChEBI:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "O=[I+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZBVIRVYWXLEBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37751 [Term] id: CHEBI:29914 name: diiodine pentaoxide def: "An iodine oxide that has formula I2O5." [] synonym: "O2IOIO2" RELATED [ChEBI:] synonym: "mu-oxido-bis(dioxidoiodine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iodine pentoxide" RELATED [ChemIDplus:] synonym: "I2O5" RELATED FORMULA [ChemIDplus:] synonym: "O=I(=O)OI(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=BIZCJSDBWZTASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12029-98-0 "CAS Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:29903 name: dioxidoiodine(1+) def: "An iodine oxide that has formula IO2." [] synonym: "IO2(+)" RELATED [IUPAC:] synonym: "dioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO2](+)" RELATED [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "O=[I+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMCPNGBIBHWOGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323178 "Gmelin Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:29899 name: oxidoiodine(1+) def: "An iodine oxide that has formula IO." [] synonym: "IO(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO](+)" RELATED [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "O=[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDSQGQGADPJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323013 "Gmelin Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:37752 name: fluorine oxide synonym: "fluorine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 [Term] id: CHEBI:30243 name: fluoridooxygen(1+) def: "A fluorine oxide that has formula FO." [] synonym: "OF(+)" RELATED [IUPAC:] synonym: "fluoridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "O=[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYDJPXZJMHGWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647205 "Gmelin Registry Number" is_a: CHEBI:37752 [Term] id: CHEBI:47866 name: dioxygen difluoride def: "A fluorine oxide that has formula F2O2." [] synonym: "O2F2" RELATED [IUPAC:] synonym: "bis(fluoridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine dioxide" RELATED [ChemIDplus:] synonym: "perfluoroperoxide" RELATED [NIST Chemistry WebBook:] synonym: "FOOF" RELATED [NIST Chemistry WebBook:] synonym: "dioxygen difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F2O2" RELATED FORMULA [ChEBI:] synonym: "FOOF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2O2/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=REAOZOPEJGPVCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7783-44-0 "CAS Registry Number" xref: Gmelin:1570 "Gmelin Registry Number" xref: ChemIDplus:7783-44-0 "CAS Registry Number" is_a: CHEBI:37752 [Term] id: CHEBI:37764 name: bromine oxide synonym: "bromine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 is_a: CHEBI:22928 [Term] id: CHEBI:29873 name: oxidobromine(1+) def: "A bromine oxide that has formula BrO." [] synonym: "[BrO](+)" RELATED [ChEBI:] synonym: "oxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO(+)" RELATED [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "O=[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AONHAXGGZGXMAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:29880 name: dioxidobromine(1+) def: "A bromine oxide that has formula BrO2." [] synonym: "dioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2(+)" RELATED [IUPAC:] synonym: "[BrO2](+)" RELATED [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Br+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDMPCWSTIFORDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:29886 name: trioxidobromine(1+) def: "A bromine oxide that has formula BrO3." [] synonym: "trioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3(+)" RELATED [IUPAC:] synonym: "[BrO3](+)" RELATED [ChEBI:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "O=[Br+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRSZNUPGQVVJAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:46725 name: oxide mineral synonym: "oxide minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:24836 [Term] id: CHEBI:50817 name: iron oxide mineral synonym: "iron oxide minerals" RELATED [ChEBI:] is_a: CHEBI:50816 is_a: CHEBI:46725 [Term] id: CHEBI:46726 name: magnetite synonym: "ferumoxytol" RELATED [ChemIDplus:] synonym: "magnetite" EXACT [ChEBI:] synonym: "Magnetit" RELATED [ChEBI:] synonym: "Magneteisen" RELATED [ChEBI:] synonym: "Magneteisenstein" RELATED [ChEBI:] synonym: "magnetita" RELATED [ChEBI:] synonym: "Fe3O4" RELATED FORMULA [ChEBI:] xref: Gmelin:9726 "Gmelin Registry Number" xref: ChemIDplus:1309-38-2 "CAS Registry Number" is_a: CHEBI:50817 is_a: CHEBI:50821 [Term] id: CHEBI:50823 name: magnetite nanoparticle def: "A nanoparticle consisting of magnetite." [] is_a: CHEBI:50822 is_a: CHEBI:46726 [Term] id: CHEBI:50818 name: hematite synonym: "Blutstein" RELATED [ChEBI:] synonym: "oligist" RELATED [ChemIDplus:] synonym: "hematite" EXACT [ChEBI:] synonym: "Haematit" RELATED [ChEBI:] synonym: "oligiste" RELATED [ChEBI:] synonym: "hematita" RELATED [ChEBI:] synonym: "blood stone" RELATED [ChemIDplus:] synonym: "haematite" RELATED [ChEBI:] synonym: "Fe2O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1317-60-8 "CAS Registry Number" is_a: CHEBI:50817 is_a: CHEBI:50819 [Term] id: CHEBI:50824 name: hematite nanoparticle synonym: "haematite nanoparticle" RELATED [ChEBI:] synonym: "haematite nanoparticle" RELATED [ChEBI:] is_a: CHEBI:50822 is_a: CHEBI:50818 [Term] id: CHEBI:52990 name: tin oxide def: "A compound of tin and oxygen." [] synonym: "oxides of tin" RELATED [ChEBI:] synonym: "tin oxides" RELATED [ChEBI:] is_a: CHEBI:24836 is_a: CHEBI:50535 [Term] id: CHEBI:52991 name: tin dioxide def: "A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms." [] synonym: "tin(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin Oxide" RELATED [ChemIDplus:] synonym: "White tin oxide" RELATED [ChemIDplus:] synonym: "Tin Peroxide" RELATED [ChemIDplus:] synonym: "tin dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Stannic dioxide" RELATED [ChemIDplus:] synonym: "Cassiterite" RELATED [ChemIDplus:] synonym: "Stannic oxide" RELATED [ChemIDplus:] synonym: "Flowers of tin" RELATED [ChemIDplus:] synonym: "Stannic anhydride" RELATED [ChemIDplus:] synonym: "tin(IV) oxide" RELATED [SUBMITTER:] synonym: "stannic oxide" RELATED [SUBMITTER:] synonym: "O2Sn" RELATED FORMULA [ChEBI:] synonym: "O=[Sn]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=XOLBLPGZBRYERU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:9355 "Gmelin Registry Number" xref: ChemIDplus:1317-45-9 "CAS Registry Number" xref: ChemIDplus:18282-10-5 "CAS Registry Number" xref: NIST Chemistry WebBook:18282-10-5 "CAS Registry Number" is_a: CHEBI:52990 [Term] id: CHEBI:62842 name: beryllium oxide def: "A compound of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules." [] synonym: "Beryllia" RELATED [ChemIDplus:] synonym: "BeO" RELATED [ChEBI:] synonym: "Beryllium monoxide" RELATED [ChemIDplus:] synonym: "oxoberyllium" EXACT IUPAC_NAME [IUPAC:] synonym: "BeO" RELATED FORMULA [ChEBI:] synonym: "[Be]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.O" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPBRCUWZOMYOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21167491 "PubMed citation" xref: CiteXplore:20981383 "PubMed citation" xref: CiteXplore:20056744 "PubMed citation" xref: CiteXplore:21403201 "PubMed citation" xref: Wikipedia:Beryllium_oxide "Wikipedia" xref: CiteXplore:4549042 "PubMed citation" xref: NIST Chemistry WebBook:1304-56-9 "CAS Registry Number" xref: Reaxys:3902801 "Reaxys Registry Number" xref: ChemIDplus:1304-56-9 "CAS Registry Number" xref: CiteXplore:21386315 "PubMed citation" is_a: CHEBI:33780 is_a: CHEBI:24836 relationship: has_role CHEBI:50903 [Term] id: CHEBI:48154 name: sulfur oxide synonym: "Schwefeloxide" RELATED [ChEBI:] synonym: "oxides of sulfur" RELATED [ChEBI:] synonym: "sulfur oxides" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:24836 [Term] id: CHEBI:18422 name: sulfur dioxide alt_id: CHEBI:45789 alt_id: CHEBI:9351 alt_id: CHEBI:8992 def: "A sulfur oxide that has formula O2S." [] synonym: "sulfurous oxide" RELATED [NIST Chemistry WebBook:] synonym: "SO2" RELATED [IUPAC:] synonym: "Schwefel(IV)-oxid" RELATED [ChEBI:] synonym: "Schwefeldioxid" RELATED [ChemIDplus:] synonym: "sulphur dioxide" RELATED [NIST Chemistry WebBook:] synonym: "sulfurous anhydride" RELATED [NIST Chemistry WebBook:] synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxosulfane oxide" RELATED [PDBeChem:] synonym: "SULFUR DIOXIDE" EXACT [PDBeChem:] synonym: "Sulfur dioxide" EXACT [KEGG COMPOUND:] synonym: "[SO2]" RELATED [IUPAC:] synonym: "SO2" RELATED [KEGG COMPOUND:] synonym: "O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=S=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2S/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHZWNYVWXNFOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7446-09-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7446-09-5 "CAS Registry Number" xref: Gmelin:1443 "Gmelin Registry Number" xref: PDBeChem:SO2 "PDBeChem" xref: KEGG COMPOUND:C09306 "KEGG COMPOUND" xref: KEGG COMPOUND:7446-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C05532 "KEGG COMPOUND" is_a: CHEBI:48154 [Term] id: CHEBI:45822 name: sulfur monoxide alt_id: CHEBI:45819 alt_id: CHEBI:29383 def: "A sulfur oxide that has formula OS." [] synonym: "SULFUR OXIDE" RELATED [PDBeChem:] synonym: "sulphur monoxide" RELATED [ChEBI:] synonym: "[SO]" RELATED [IUPAC:] synonym: "Sulfur oxide" RELATED [ChemIDplus:] synonym: "sulfur monooxide" RELATED [IUPAC:] synonym: "sulfur monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "SO" RELATED [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "O=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTQHKBHJIVJGKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SX "PDBeChem" xref: ChemIDplus:13827-32-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13827-32-2 "CAS Registry Number" xref: Gmelin:666 "Gmelin Registry Number" xref: Beilstein:7577656 "Beilstein Registry Number" is_a: CHEBI:48154 [Term] id: CHEBI:29384 name: sulfur trioxide def: "A sulfur oxide that has formula O3S." [] synonym: "sulphur trioxide" RELATED [ChEBI:] synonym: "[SO3]" RELATED [MolBase:] synonym: "SO3" RELATED [IUPAC:] synonym: "sulfur trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "O=S(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3S/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7446-11-9 "CAS Registry Number" xref: Gmelin:1448 "Gmelin Registry Number" xref: MolBase:44 "MolBase" is_a: CHEBI:48154 [Term] id: CHEBI:33242 name: inorganic hydride synonym: "inorganic hydrides" RELATED [ChEBI:] is_a: CHEBI:24835 is_a: CHEBI:33692 [Term] id: CHEBI:36902 name: chalcogen hydride synonym: "chalcogen hydride" EXACT [ChEBI:] synonym: "chalcogen hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 is_a: CHEBI:33304 [Term] id: CHEBI:33693 name: oxygen hydride synonym: "hydrides of oxygen" RELATED [ChEBI:] synonym: "oxygen hydride" EXACT [ChEBI:] synonym: "oxygen hydrides" RELATED [ChEBI:] is_a: CHEBI:36902 [Term] id: CHEBI:16234 name: hydroxide alt_id: CHEBI:44641 alt_id: CHEBI:5594 alt_id: CHEBI:13365 alt_id: CHEBI:13419 def: "An oxygen hydride that has formula HO." [] synonym: "OH(-)" RELATED [UniProt:] synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OH(-)" RELATED [IUPAC:] synonym: "HYDROXIDE ION" RELATED [PDBeChem:] synonym: "HO-" RELATED [KEGG COMPOUND:] synonym: "OH-" RELATED [KEGG COMPOUND:] synonym: "HO(-)" RELATED [UniProt:] synonym: "HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14280-30-9 "CAS Registry Number" xref: ChemIDplus:14280-30-9 "CAS Registry Number" xref: Gmelin:24714 "Gmelin Registry Number" xref: PDBeChem:OH "PDBeChem" xref: KEGG COMPOUND:C01328 "KEGG COMPOUND" is_a: CHEBI:33693 relationship: is_conjugate_base_of CHEBI:15377 [Term] id: CHEBI:29915 name: hydroxylium def: "An oxygen hydride that has formula HO." [] synonym: "[OH](+)" RELATED [ChEBI:] synonym: "hydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HO(+)" RELATED [IUPAC:] synonym: "hydroxyl cation" RELATED [NIST Chemistry WebBook:] synonym: "hydroxylium" EXACT [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "[O+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSCUNRCIQGLERU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:107 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12259-29-9 "CAS Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:15377 name: water alt_id: CHEBI:42043 alt_id: CHEBI:43228 alt_id: CHEBI:13352 alt_id: CHEBI:10743 alt_id: CHEBI:42857 alt_id: CHEBI:44292 alt_id: CHEBI:44819 alt_id: CHEBI:44701 alt_id: CHEBI:27313 alt_id: CHEBI:5585 def: "An inorganic hydroxy compound that has formula H2O." [] synonym: "H2O" RELATED [UniProt:] synonym: "hydrogen hydroxide" RELATED [ChEBI:] synonym: "aqua" RELATED [ChEBI:] synonym: "water" EXACT IUPAC_NAME [IUPAC:] synonym: "[OH2]" RELATED [IUPAC:] synonym: "Wasser" RELATED [ChEBI:] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen oxide" RELATED [IUPAC:] synonym: "dihydridooxygen" RELATED [IUPAC:] synonym: "HOH" RELATED [ChEBI:] synonym: "eau" RELATED [ChEBI:] synonym: "agua" RELATED [ChEBI:] synonym: "acqua" RELATED [ChEBI:] synonym: "WATER" EXACT [PDBeChem:] synonym: "BOUND WATER" RELATED [PDBeChem:] synonym: "H2O" RELATED [KEGG COMPOUND:] synonym: "Water" EXACT [KEGG COMPOUND:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "[H]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:727419 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" xref: ChemIDplus:7732-18-5 "CAS Registry Number" xref: MetaCyc:WATER "MetaCyc" xref: Gmelin:117 "Gmelin Registry Number" xref: Wikipedia:Water "Wikipedia" xref: MolBase:1 "MolBase" xref: Beilstein:3587155 "Beilstein Registry Number" xref: PDBeChem:HOH "PDBeChem" xref: PDBeChem:MTO "PDBeChem" xref: KEGG COMPOUND:7732-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C00001 "KEGG COMPOUND" is_a: CHEBI:33693 relationship: is_conjugate_acid_of CHEBI:16234 relationship: is_conjugate_base_of CHEBI:29412 is_a: CHEBI:37176 relationship: has_role CHEBI:48360 is_a: CHEBI:52625 [Term] id: CHEBI:29375 name: diprotium oxide def: "A water that has formula H2O." [] synonym: "((1)H2)water" RELATED [IUPAC:] synonym: "diprotium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "[1H]O[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i/hH2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-YOGHCVPTSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" is_a: CHEBI:15377 [Term] id: CHEBI:41981 name: dideuterium oxide alt_id: CHEBI:41979 alt_id: CHEBI:29373 def: "A water that has formula D2O." [] synonym: "DEUTERATED WATER" RELATED [PDBeChem:] synonym: "D2O" RELATED [IUPAC:] synonym: "[OD2]" RELATED [MolBase:] synonym: "dideuterium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "schweres Wasser" RELATED [ChEBI:] synonym: "((2)H2)water" RELATED [IUPAC:] synonym: "Deuteriumoxid" RELATED [ChEBI:] synonym: "deuterium oxide" RELATED [ChemIDplus:] synonym: "heavy water" RELATED [NIST Chemistry WebBook:] synonym: "D2O" RELATED FORMULA [ChEBI:] synonym: "[2H]O[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i/hD2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DOD "PDBeChem" xref: ChemIDplus:7789-20-0 "CAS Registry Number" xref: Gmelin:97 "Gmelin Registry Number" xref: MolBase:1647 "MolBase" xref: NIST Chemistry WebBook:7789-20-0 "CAS Registry Number" is_a: CHEBI:15377 [Term] id: CHEBI:29374 name: ditritium oxide def: "A water that has formula T2O." [] synonym: "ueberscheweres Wasser" RELATED [ChEBI:] synonym: "superheavy water" RELATED [ChEBI:] synonym: "T2O" RELATED [IUPAC:] synonym: "tritiated water" RELATED [ChemIDplus:] synonym: "tritium oxide" RELATED [ChemIDplus:] synonym: "((3)H2)water" RELATED [IUPAC:] synonym: "ditritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "T2O" RELATED FORMULA [ChEBI:] synonym: "[3H]O[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i/hT2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-PWCQTSIFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14940-65-9 "CAS Registry Number" is_a: CHEBI:15377 [Term] id: CHEBI:33806 name: deuterium hydrogen oxide def: "A water that has formula DHO." [] synonym: "halbschweres Wasser" RELATED [ChEBI:] synonym: "HDO" RELATED [ChEBI:] synonym: "water-d1" RELATED [NIST Chemistry WebBook:] synonym: "((2)H1)water" RELATED [IUPAC:] synonym: "H(2)HO" RELATED [IUPAC:] synonym: "[ODH]" RELATED [MolBase:] synonym: "deuterium hydrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "semiheavy water" RELATED [ChEBI:] synonym: "DHO" RELATED FORMULA [ChEBI:] synonym: "[H]O[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i/hD" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-DYCDLGHISA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1649 "MolBase" xref: NIST Chemistry WebBook:14940-63-7 "CAS Registry Number" xref: Gmelin:115 "Gmelin Registry Number" is_a: CHEBI:15377 [Term] id: CHEBI:33811 name: hydrogen tritium oxide def: "A water that has formula HTO." [] synonym: "monotritiated water" RELATED [ChemIDplus:] synonym: "((3)H1)water" RELATED [IUPAC:] synonym: "H(3)HO" RELATED [IUPAC:] synonym: "water-t" RELATED [NIST Chemistry WebBook:] synonym: "water-t1" RELATED [ChEBI:] synonym: "tritiated water (HTO)" RELATED [ChemIDplus:] synonym: "hydrogen tritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]O[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i/hT" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-MNYXATJNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:114 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13670-17-2 "CAS Registry Number" xref: ChemIDplus:13670-17-2 "CAS Registry Number" is_a: CHEBI:15377 [Term] id: CHEBI:33813 name: ((18)O)water def: "A water that has formula H2O." [] synonym: "H2(18)O" RELATED [IUPAC:] synonym: "(18)OH2" RELATED [ChEBI:] synonym: "heavy-oxygen water" RELATED [ChEBI:] synonym: "((18)O)water" EXACT IUPAC_NAME [IUPAC:] synonym: "water-(18)O" RELATED [NIST Chemistry WebBook:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "[H][18O][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14314-42-2 "CAS Registry Number" is_a: CHEBI:15377 relationship: has_part CHEBI:33815 [Term] id: CHEBI:35505 name: hydrate def: "An addition compound that contains water in weak chemical combination with another compound." [] synonym: "Hydrat" RELATED [ChEBI:] synonym: "hydrates" RELATED [ChEBI:] synonym: "hidratos" RELATED [ChEBI:] synonym: "hidrato" RELATED [ChEBI:] is_a: CHEBI:35504 relationship: has_part CHEBI:15377 [Term] id: CHEBI:30115 name: aluminium trichloride hexahydrate def: "A hydrate that has formula AlCl3H12O6." [] synonym: "aluminium chloride hexahydrate" RELATED [ChEBI:] synonym: "aluminium(III) chloride hexahydrate" RELATED [IUPAC:] synonym: "aluminum chloride hexahydrate" RELATED [ChemIDplus:] synonym: "aluminum trichloride hexahydrate" RELATED [ChemIDplus:] synonym: "aluminium chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl3.6H2O" RELATED [IUPAC:] synonym: "aluminium trichloride hexahydrate" EXACT [IUPAC:] synonym: "AlCl3H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGDITNMASUZKPW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7784-13-6 "CAS Registry Number" xref: Gmelin:8243 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:30114 [Term] id: CHEBI:30176 name: disodium perborate hexahydrate def: "A hydrate that has formula H16B2Na2O14." [] synonym: "Na2[B2(O2)2(OH)4].6H2O" RELATED [ChEBI:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "H16B2Na2O14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MCYPYXIRGFEFGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10486-00-7 "CAS Registry Number" xref: Gmelin:293722 "Gmelin Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:32150 name: sodium thiosulfate pentahydrate def: "A hydrate that has formula O3S2.2Na.5H2O." [] synonym: "Na2S2O3.5H2O" RELATED [IUPAC:] synonym: "thiosulfuric acid, disodium salt, pentahydrate" RELATED [ChemIDplus:] synonym: "sodium thiosulfate pentahydrate" EXACT [ChemIDplus:] synonym: "disodium thiosulfate pentahydrate" RELATED [ChemIDplus:] synonym: "Sodium thiosulfate" RELATED [KEGG COMPOUND:] synonym: "sodium sulfurothioate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S2.2Na.5H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "H10Na2O8S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PODWXQQNRWNDGD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10102-17-7 "CAS Registry Number" xref: KEGG COMPOUND:C12488 "KEGG COMPOUND" xref: ChemIDplus:10102-17-7 "CAS Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:32312 name: zinc sulfate heptahydrate def: "A metal sulfate that has formula O4S.Zn.7H2O." [] synonym: "Zinc sulfate" RELATED [KEGG COMPOUND:] synonym: "zinc sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "zinc sulfate heptahydrate (1:1:7)" RELATED [ChemIDplus:] synonym: "ZnSO4.7H2O" RELATED [IUPAC:] synonym: "zinc(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4S.Zn.7H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "H14O11SZn" RELATED FORMULA [ChEBI:] synonym: "[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLVQBNCHSJZPX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7446-20-0 "CAS Registry Number" xref: Gmelin:47216 "Gmelin Registry Number" xref: KEGG DRUG:D01081 "KEGG DRUG" relationship: has_part CHEBI:35176 is_a: CHEBI:35505 is_a: CHEBI:51336 [Term] id: CHEBI:35511 name: hydrazine hydrate def: "A hydrate that has formula H6N2O." [] synonym: "hydrazine--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazine monohydrate" RELATED [ChemIDplus:] synonym: "Hydrazine hydroxide" RELATED [ChemIDplus:] synonym: "Hydrazinium hydroxide" RELATED [ChemIDplus:] synonym: "H6N2O" RELATED FORMULA [ChEBI:] synonym: "H4N2.H2O" RELATED FORMULA [ChemIDplus:] synonym: "NN.[H]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4N2.H2O/c1-2;/h1-2H2;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IKDUDTNKRLTJSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7803-57-8 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:15571 [Term] id: CHEBI:2761 name: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate def: "An antimony coordination entity that has formula C8H10K2O15Sb2." [] synonym: "Tartox" RELATED [ChemIDplus:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimony potassium tartrate" RELATED [KEGG COMPOUND:] synonym: "tartrated antimony" RELATED [ChemIDplus:] synonym: "tartar emetic" RELATED [ChemIDplus:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate" RELATED [IUPAC:] synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:] synonym: "C8H4O12Sb2.3H2O.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WBTCZEPSIIFINA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:28300-74-5 "CAS Registry Number" xref: Gmelin:1332600 "Gmelin Registry Number" xref: ChemIDplus:28300-74-5 "CAS Registry Number" xref: KEGG DRUG:D02959 "KEGG DRUG" xref: KEGG COMPOUND:C11340 "KEGG COMPOUND" relationship: has_role CHEBI:38941 is_a: CHEBI:35505 is_a: CHEBI:50007 [Term] id: CHEBI:6503 name: lisinopril dihydrate def: "A hydrate that has formula C21H35N3O7." [] synonym: "Renacor" RELATED [ChemIDplus:] synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lisinopril" RELATED [ChemIDplus:] synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate" RELATED [ChemIDplus:] synonym: "Lisinopril dihydrate" EXACT [ChemIDplus:] synonym: "C21H35N3O7" RELATED FORMULA [ChEBI:] synonym: "C21H31N3O5.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRQXSDBMCMPNJ-ZUIPZQNBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83915-83-7 "CAS Registry Number" xref: KEGG DRUG:D00362 "KEGG DRUG" xref: Beilstein:9460785 "Beilstein Registry Number" xref: ChEMBL:289204 "ChEMBL COMPOUND" relationship: has_part CHEBI:43755 relationship: has_role CHEBI:35674 is_a: CHEBI:35505 [Term] id: CHEBI:6770 name: meropenem trihydrate def: "A hydrate that has formula C17H25N3O5S.3H2O." [] synonym: "Meronem" RELATED INN [DrugBank:] synonym: "Merrem" RELATED BRAND_NAME [DrugBank:] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid--water (1:3)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O5S.3H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTUAQTBUVLKNDJ-OBZXMJSBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02222 "KEGG DRUG" xref: ChemIDplus:119478-56-7 "CAS Registry Number" xref: DrugBank:DB00760 "DrugBank" relationship: has_role CHEBI:36047 relationship: has_part CHEBI:43968 is_a: CHEBI:35505 [Term] id: CHEBI:31209 name: ampicillin trihydrate def: "A hydrate that has formula C16H25N3O7S." [] synonym: "Penbritin" RELATED BRAND_NAME [ChemIDplus:] synonym: "aminobenzylpenicillin trihydrate" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate" RELATED [IUPAC:] synonym: "Principen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Binotal" RELATED BRAND_NAME [DrugBank:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Campicillin" RELATED BRAND_NAME [DrugBank:] synonym: "C16H25N3O7S" RELATED FORMULA [ChEBI:] synonym: "C16H19N3O4S.3H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDALBZNGVATNY-CWLIKTDRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01251 "KEGG DRUG" xref: Beilstein:5399534 "Beilstein Registry Number" xref: ChEMBL:556056 "ChEMBL COMPOUND" xref: DrugBank:DB00415 "DrugBank" xref: ChemIDplus:7177-48-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:28971 [Term] id: CHEBI:31822 name: mercaptopurine hydrate def: "A hydrate that has formula C5H4N4S.H2O." [] synonym: "6-Mercaptopurine hydrate" RELATED [ChemIDplus:] synonym: "1,7-dihydro-6H-purine-6-thione monohydrate" RELATED [ChEBI:] synonym: "6-Mercaptopurine monohydrate" RELATED [ChemIDplus:] synonym: "1,7-dihydro-6H-purine-6-thione--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dihydro-6H-purine-6-thione hydrate" RELATED [ChEBI:] synonym: "Mercaptopurine hydrate" EXACT [KEGG COMPOUND:] synonym: "mercaptopurine monohydrate" RELATED [ChEBI:] synonym: "C5H4N4S.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H6N4OS" RELATED FORMULA [ChEBI:] synonym: "O.S=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFFQYWAAEWLHJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01033 "DrugBank" xref: KEGG DRUG:D00161 "KEGG DRUG" xref: KEGG COMPOUND:C13245 "KEGG COMPOUND" xref: KEGG COMPOUND:6112-76-1 "CAS Registry Number" xref: ChemIDplus:6112-76-1 "CAS Registry Number" xref: Beilstein:10466538 "Beilstein Registry Number" xref: Patent:US2721866 "Patent" xref: ChEMBL:774702 "ChEMBL COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:50667 [Term] id: CHEBI:34546 name: azithromycin dihydrate def: "A hydrate that has formula C38H76N2O14." [] synonym: "Azidromic" RELATED BRAND_NAME [ChEBI:] synonym: "Azitral" RELATED BRAND_NAME [ChEBI:] synonym: "Tromix" RELATED BRAND_NAME [DrugBank:] synonym: "Zitromax" RELATED BRAND_NAME [DrugBank:] synonym: "Misultina" RELATED BRAND_NAME [DrugBank:] synonym: "Azitroxil" RELATED BRAND_NAME [ChEBI:] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aciphar" RELATED BRAND_NAME [ChEBI:] synonym: "Vinzam" RELATED BRAND_NAME [DrugBank:] synonym: "Azimix" RELATED BRAND_NAME [ChEBI:] synonym: "Sumamed" RELATED BRAND_NAME [DrugBank:] synonym: "Azitrom" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrix" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrona Klonal" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrox" RELATED BRAND_NAME [ChEBI:] synonym: "Acitrocin" RELATED BRAND_NAME [ChEBI:] synonym: "Azitromax" RELATED BRAND_NAME [DrugBank:] synonym: "C38H76N2O14" RELATED FORMULA [ChEBI:] synonym: "C38H72N2O12.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRMPHJKQVUDLQE-KUJJYQHYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02134 "KEGG DRUG" xref: ChemIDplus:117772-70-0 "CAS Registry Number" xref: DrugBank:DB00207 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:2955 [Term] id: CHEBI:51179 name: dextropropoxyphene napsylate def: "A hydrate that has formula C32H39NO6S." [] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Propoxyphene 2-naphthalenesulfonate, d-, monohydrate" RELATED [ChemIDplus:] synonym: "d-Propoxyphene napsylate hydrate" RELATED [ChemIDplus:] synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-propionoxybutanenaphthalene-2-sulphonate hydrate" RELATED [ChemIDplus:] synonym: "Propoxyphene napsylate, d-, monohydrate" RELATED [ChemIDplus:] synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:] synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBKONKCASNNUQD-VGHSCWAPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05632 "KEGG DRUG" xref: ChemIDplus:26570-10-5 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:51173 [Term] id: CHEBI:51176 name: levopropoxyphene napsylate def: "A hydrate that has formula C32H39NO6S." [] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Levopropoxyphene napsylate hydrate" RELATED [ChemIDplus:] synonym: "Levopropoxyphene 2-naphthalenesulfonate hydrate" RELATED [ChemIDplus:] synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:] synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBKONKCASNNUQD-VMJMSTHCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55557-30-7 "CAS Registry Number" xref: KEGG DRUG:D04718 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:51174 [Term] id: CHEBI:51254 name: amoxicillin trihydrate def: "A hydrate that has formula C16H25N3O8S." [] synonym: "Larotid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Trimox" RELATED BRAND_NAME [ChemIDplus:] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amoxipen" RELATED BRAND_NAME [ChemIDplus:] synonym: "BRL 2333" RELATED BRAND_NAME [ChemIDplus:] synonym: "Polymox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Moxaline" RELATED BRAND_NAME [ChemIDplus:] synonym: "Robamox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zimox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H25N3O8S" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQXQVCLAUDMCEF-CWLIKTDRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61336-70-7 "CAS Registry Number" xref: Beilstein:7507120 "Beilstein Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:2676 [Term] id: CHEBI:31332 name: caffeine monohydrate def: "A hydrate that has formula C8H10N4O2.H2O." [] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate" RELATED [ChemIDplus:] synonym: "C8H10N4O2.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C8H12N4O3" RELATED FORMULA [ChEBI:] synonym: "O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCHGOKZNRDAXEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01453 "KEGG DRUG" xref: DrugBank:DB00201 "DrugBank" xref: ChemIDplus:5743-12-4 "CAS Registry Number" xref: Beilstein:4033904 "Beilstein Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:27732 [Term] id: CHEBI:31300 name: bosentan hydrate def: "A hydrate that has formula C27H29N5O6S.H2O." [] synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H29N5O6S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C27H31N5O7S" RELATED FORMULA [ChEBI:] synonym: "O.COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTRWVVIEPWAKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01227 "KEGG DRUG" xref: DrugBank:DB00559 "DrugBank" xref: ChemIDplus:157212-55-0 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:51450 [Term] id: CHEBI:53442 name: chromium(3+) trichloride hexahydrate def: "The hexahydrate of chromium(3+) trichloride." [] synonym: "chromium trichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium trichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3CrH12O6" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LJAOOBNHPFKCDR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:11804 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53351 [Term] id: CHEBI:53542 name: nickel chloride hexahydrate def: "A hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6." [] synonym: "nickel chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel(II) chloride, hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel chloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel chloride hexahydrate" EXACT [ChemIDplus:] synonym: "Nickel dichloride hexahydrate" RELATED [ChemIDplus:] synonym: "Cl2H12NiO6" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LAIZPRYFQUWUBN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11739495 "PubMed citation" xref: ChemIDplus:7791-20-0 "CAS Registry Number" xref: CiteXplore:14734778 "PubMed citation" xref: Gmelin:10512 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:34887 [Term] id: CHEBI:53667 name: cefadroxil monohydrate def: "The monohydrate of cefadroxil." [] synonym: "Cefadroxil 1-wasser" RELATED [ChemIDplus:] synonym: "cefadroxil" RELATED INN [ChemIDplus:] synonym: "Cefadroxil" RELATED [KEGG DRUG:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O6S" RELATED FORMULA [ChEBI:] synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFNMSULHIODTC-CYJZLJNKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02353 "KEGG DRUG" xref: KEGG DRUG:66592-87-8 "CAS Registry Number" xref: DrugBank:66592-87-8 "CAS Registry Number" xref: ChEMBL:774323 "ChEMBL COMPOUND" xref: ChemIDplus:66592-87-8 "CAS Registry Number" xref: DrugBank:DB01140 "DrugBank" xref: Beilstein:5694571 "Beilstein Registry Number" xref: Patent:US4504657 "Patent" is_a: CHEBI:35505 relationship: has_part CHEBI:3479 [Term] id: CHEBI:3509 name: ceftazidime pentahydrate def: "A cephalosporin pentahydrate having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "CAZ" RELATED [ChemIDplus:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ceftazidime" RELATED [KEGG DRUG:] synonym: "Ceftazidime hydrate" RELATED [KEGG DRUG:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate pentahydrate" RELATED [IUPAC:] synonym: "C22H32N6O12S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMVPEQXCMGEDNH-TZVUEUGBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00921 "KEGG DRUG" xref: DrugBank:DB00438 "DrugBank" xref: ChemIDplus:78439-06-2 "CAS Registry Number" xref: Patent:US4329453 "Patent" xref: Beilstein:6561390 "Beilstein Registry Number" xref: Patent:DE3037102 "Patent" xref: DrugBank:78439-06-2 "CAS Registry Number" xref: KEGG DRUG:78439-06-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:3508 [Term] id: CHEBI:4026 name: cyclophosphamide hydrate def: "The monohydrate of cyclophosphamide." [] synonym: "(+-)-2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "1-Bis(2-chloroethyl)amino-1-oxo-2-aza-5-oxaphosphoridine monohydrate" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorin-2-amine, 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "(Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 monohydrate" RELATED [ChemIDplus:] synonym: "cyclophosphamide" RELATED INN [ChemIDplus:] synonym: "2-(Bis(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphocyclohexane 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "2-(Di(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphacyclohexane-2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "Cyclophosphamide" RELATED [KEGG DRUG:] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester monohydrate" RELATED [ChemIDplus:] synonym: "N,N-Bis(beta-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide monohydrate" RELATED [ChemIDplus:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclophosphamide monohydrate" RELATED [ChemIDplus:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17Cl2N2O3P" RELATED FORMULA [ChEBI:] synonym: "C7H15Cl2N2O2P.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O.ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWOQRKCAHTVFLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8167897 "Beilstein Registry Number" xref: ChEMBL:774747 "ChEMBL COMPOUND" xref: KEGG DRUG:6055-19-2 "CAS Registry Number" xref: DrugBank:DB00531 "DrugBank" xref: ChemIDplus:6055-19-2 "CAS Registry Number" xref: DrugBank:6055-19-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:4027 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:50903 [Term] id: CHEBI:58994 name: (+)-catechin monohydrate def: "The monohydrate of (+)-catechin." [] synonym: "Catechin hydrate" RELATED [ChEBI:] synonym: "(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate" RELATED [ChemIDplus:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O7" RELATED FORMULA [ChEBI:] synonym: "O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFUMQWOJBVNKLR-NQQJLSKUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805775 "ChEMBL COMPOUND" xref: ChemIDplus:88191-48-4 "CAS Registry Number" xref: CiteXplore:10651166 "PubMed citation" is_a: CHEBI:35505 relationship: has_part CHEBI:15600 [Term] id: CHEBI:31642 name: gadodiamide hydrate def: "The hydrate of gadodiamide." [] synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)" RELATED [IUPAC:] synonym: "Omniscan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate" RELATED [IUPAC:] synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gadodiamide hydrate" EXACT [KEGG COMPOUND:] synonym: "gadodiamidum" RELATED INN [ChemIDplus:] synonym: "Gadodiamide" RELATED [KEGG COMPOUND:] synonym: "gadodiamida" RELATED INN [ChemIDplus:] synonym: "C16H28GdN5O9" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPCLDSMKWNNKOM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01645 "KEGG DRUG" xref: DrugBank:DB00225 "DrugBank" xref: ChemIDplus:122795-43-1 "CAS Registry Number" xref: Gmelin:898533 "Gmelin Registry Number" xref: KEGG COMPOUND:C13106 "KEGG COMPOUND" xref: KEGG COMPOUND:122795-43-1 "CAS Registry Number" is_a: CHEBI:35730 relationship: has_part CHEBI:37333 is_a: CHEBI:35505 [Term] id: CHEBI:3395 name: carbidopa alt_id: CHEBI:212626 def: "The hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." [] synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate" RELATED [ChemIDplus:] synonym: "(S)-(-)-carbidopa hydrate" RELATED [ChEBI:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate" RELATED [ChEBI:] synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate" RELATED [ChEBI:] synonym: "L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate" RELATED [ChEBI:] synonym: "carbidopa monohydrate" RELATED [DrugBank:] synonym: "carbidopa" RELATED INN [ChemIDplus:] synonym: "carbidopum monohydricum" RELATED [ChEBI:] synonym: "(S)-carbidopa hydrate" RELATED [ChEBI:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid monohydrate" RELATED [ChEBI:] synonym: "carbidopa hydrate" RELATED [ChEBI:] synonym: "C10H16N2O5" RELATED FORMULA [ChEBI:] synonym: "O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00190 "DrugBank" xref: Patent:GB940596 "Patent" xref: ChemIDplus:38821-49-7 "CAS Registry Number" xref: KEGG DRUG:D00558 "KEGG DRUG" xref: Patent:US3462536 "Patent" xref: Patent:DE2062285 "Patent" xref: ChEMBL:774699 "ChEMBL COMPOUND" xref: Patent:DE2062332 "Patent" xref: ChEMBL:10841799 "PubMed citation" is_a: CHEBI:24631 is_a: CHEBI:35505 is_a: CHEBI:25384 is_a: CHEBI:33566 relationship: has_role CHEBI:59321 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: has_part CHEBI:39585 [Term] id: CHEBI:34618 name: ceftibuten dihydrate def: "The dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "ceftibuten" RELATED [KEGG DRUG:] synonym: "ceftibuten dihydrate" EXACT [KEGG DRUG:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate" RELATED [DrugBank:] synonym: "ceftibuten.2H2O" RELATED [ChEBI:] synonym: "C15H18N4O8S2" RELATED FORMULA [ChEBI:] synonym: "O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSWTVBYDDFPFAF-DKOGRLLHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774936 "ChEMBL COMPOUND" xref: KEGG DRUG:D02121 "KEGG DRUG" xref: DrugBank:DB01415 "DrugBank" xref: KEGG DRUG:118081-34-8 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:3510 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3535 name: cephalexin monohydrate def: "The hydrate of cephalexin." [] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(D-alpha-amino-alpha-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalexin hydrate" RELATED [DrugBank:] synonym: "cefalexin.H2O" RELATED [ChEBI:] synonym: "cefalexin hydrate" RELATED [ChEBI:] synonym: "Cephalexin monohydrate" EXACT [KEGG COMPOUND:] synonym: "cephalexin.H2O" RELATED [ChEBI:] synonym: "cefalexin monohydrate" RELATED [ChEBI:] synonym: "Cephalexin" RELATED [KEGG COMPOUND:] synonym: "C16H17N3O4S.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVGYWQBCYZHHPN-CYJZLJNKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774495 "ChEMBL COMPOUND" xref: DrugBank:DB00567 "DrugBank" xref: KEGG COMPOUND:23325-78-2 "CAS Registry Number" xref: ChemIDplus:23325-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C08099 "KEGG COMPOUND" xref: KEGG DRUG:D00906 "KEGG DRUG" xref: Beilstein:8175806 "Beilstein Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:3534 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59495 name: cidofovir dihydrate def: "The dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." [] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate" RELATED [IUPAC:] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((S)-3-hydroxy-2-(phosphonomethoxy)propyl)cytosine dihydrate" RELATED [ChemIDplus:] synonym: "(((S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)phosphonic acid, dihydrate" RELATED [ChemIDplus:] synonym: "cidofovir" RELATED INN [ChemIDplus:] synonym: "cidofovir hydrate" RELATED [ChemIDplus:] synonym: "C8H18N3O8P" RELATED FORMULA [ChEBI:] synonym: "O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPKARFMSZDBYQF-ILKKLZGPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149394-66-1 "CAS Registry Number" xref: DrugBank:DB00369 "DrugBank" xref: Patent:EP253412 "Patent" xref: Patent:US5142051 "Patent" xref: KEGG DRUG:D00273 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:3696 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35610 [Term] id: CHEBI:59733 name: amidotrizoic acid dihydrate def: "The dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media." [] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid dihydrate" RELATED [ChEBI:] synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid dihydrate" RELATED [ChEBI:] synonym: "amidotrizoic acid" RELATED [ChEBI:] synonym: "diatrizoic acid" RELATED [ChEBI:] synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate" RELATED [ChEBI:] synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13I3N2O6" RELATED FORMULA [ChEBI:] synonym: "O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHQKUXXJPHSPOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00271 "DrugBank" xref: ChemIDplus:50978-11-5 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53691 relationship: has_role CHEBI:37338 [Term] id: CHEBI:59809 name: docetaxel trihydrate def: "The trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer." [] synonym: "docetaxel" RELATED INN [ChemIDplus:] synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate" RELATED [ChEBI:] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate" RELATED [ChEBI:] synonym: "C43H59NO17" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCDIRYDKECHIPE-QHEQPUDQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01248 "DrugBank" xref: Patent:EP253738 "Patent" xref: Beilstein:10054412 "Beilstein Registry Number" xref: KEGG DRUG:148408-66-6 "CAS Registry Number" xref: ChemIDplus:148408-66-6 "CAS Registry Number" xref: KEGG DRUG:D02165 "KEGG DRUG" xref: Patent:US4814470 "Patent" is_a: CHEBI:35505 relationship: has_part CHEBI:4672 relationship: has_role CHEBI:35610 [Term] id: CHEBI:59877 name: enalaprilat dihydrate def: "The dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection." [] synonym: "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "enalprilat hydrate" RELATED [ChEBI:] synonym: "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline dihydrate" RELATED [ChemIDplus:] synonym: "enalaprilat" RELATED [ChemIDplus:] synonym: "enalprilate hydrate" RELATED [ChemIDplus:] synonym: "C18H28N2O7" RELATED FORMULA [ChEBI:] synonym: "O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZYVOFLIPYDBGD-MLZQUWKJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03769 "KEGG DRUG" xref: ChemIDplus:84680-54-6 "CAS Registry Number" xref: DrugBank:DB00584 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:4786 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35674 [Term] id: CHEBI:59902 name: entecavir hydrate def: "The monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B." [] synonym: "9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate" RELATED [ChemIDplus:] synonym: "entecavir monohydrate" RELATED [ChEBI:] synonym: "2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "entecavir" RELATED [ChemIDplus:] synonym: "C12H17N5O4" RELATED FORMULA [ChEBI:] synonym: "O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXPVEXCTPGULBZ-WQYNNSOESA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04008 "KEGG DRUG" xref: DrugBank:DB00442 "DrugBank" xref: KEGG DRUG:209216-23-9 "CAS Registry Number" xref: ChemIDplus:209216-23-9 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:473990 relationship: has_role CHEBI:59897 relationship: has_role CHEBI:36044 [Term] id: CHEBI:60648 name: doxycycline monohydrate def: "The monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." [] synonym: "doxycycline" RELATED INN [ChemIDplus:] synonym: "doxycycline hydrate" RELATED [ChEBI:] synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N2O9" RELATED FORMULA [ChEBI:] synonym: "O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQTWDDCIUJNLTR-CVHRZJFOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774650 "ChEMBL COMPOUND" xref: DrugBank:DB00254 "DrugBank" xref: KEGG DRUG:17086-28-1 "CAS Registry Number" xref: KEGG DRUG:D00307 "KEGG DRUG" xref: ChemIDplus:17086-28-1 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:50845 relationship: has_role CHEBI:36047 [Term] id: CHEBI:60787 name: (S)-timolol hemihydrate def: "A hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol." [] synonym: "timolol hemihydrate" RELATED [ChEBI:] synonym: "timolol.0.5H2O" RELATED [ChEBI:] synonym: "timolol" RELATED INN [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol--water (2/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Betimol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C26H50N8O7S2" RELATED FORMULA [ChEBI:] synonym: "O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWBNMYSKRDRHAT-RCWTXCDDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6358559 "Reaxys Registry Number" xref: NIST Chemistry WebBook:91524-16-2 "CAS Registry Number" xref: KEGG DRUG:91524-16-2 "CAS Registry Number" xref: KEGG DRUG:D00378 "KEGG DRUG" xref: ChemIDplus:91524-16-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:9599 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:39456 [Term] id: CHEBI:61057 name: tacrolimus hydrate def: "A hydrate that is the monohydrate form of tacrolimus." [] synonym: "Protopic" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate" RELATED [ChemIDplus:] synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "tsukubaenolide hydrate" RELATED [ChemIDplus:] synonym: "tacrolimus" RELATED [ChemIDplus:] synonym: "Prograf" RELATED BRAND_NAME [KEGG DRUG:] synonym: "tacrolimus monohydrate" RELATED [ChEBI:] synonym: "C44H71NO13" RELATED FORMULA [ChEBI:] synonym: "O.CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWJQLQGQZSIBAF-MLAUYUEBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00107 "KEGG DRUG" xref: DrugBank:DB00864 "DrugBank" xref: ChemIDplus:109581-93-3 "CAS Registry Number" xref: Reaxys:6265275 "Reaxys Registry Number" xref: KEGG DRUG:109581-93-3 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:61049 relationship: has_role CHEBI:35705 [Term] id: CHEBI:63716 name: tenofovir hydrate def: "A hydrate that is the monohydrate form of anhydrous tenovir." [] synonym: "tenofovir" RELATED [ChemIDplus:] synonym: "tenofovir.H2O" RELATED [ChEBI:] synonym: "({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "tenofovir monohydrate" RELATED [ChEBI:] synonym: "C9H16N5O5P" RELATED FORMULA [ChEBI:] synonym: "O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PINIEAOMWQJGBW-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:206184-49-8 "CAS Registry Number" xref: KEGG DRUG:D06074 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:63625 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:53756 [Term] id: CHEBI:63938 name: cadmium dichloride hemipentahydrate def: "A hydrate that is the hemipentahydrate form of cadmium dichloride." [] synonym: "cadmium dichloride hydrate" RELATED [ChEBI:] synonym: "Cadmium chloride, hydrate (2:5)" RELATED [ChemIDplus:] synonym: "Cadmium chloride hydrate (1:2.5)" RELATED [ChemIDplus:] synonym: "dichlorocadmium hydrate--water (2/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "CdCl2.2.5H2O" RELATED [ChEBI:] synonym: "Cadmium chloride pentahydrate" RELATED [ChemIDplus:] synonym: "Cadmium chloride hydrate" RELATED [ChemIDplus:] synonym: "Cd2Cl4H10O5" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DZVRGWYMCGLNKJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-78-5 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:35456 [Term] id: CHEBI:29412 name: oxonium def: "An oxygen hydride that has formula H3O." [] synonym: "oxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O(+)" RELATED [IUPAC:] synonym: "[OH3](+)" RELATED [MolBase:] synonym: "Hydronium cation" RELATED [NIST Chemistry WebBook:] synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydronium ion" RELATED [ChemIDplus:] synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O" RELATED FORMULA [ChEBI:] synonym: "[H][O+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O/h1H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13968-08-6 "CAS Registry Number" xref: MolBase:1646 "MolBase" xref: NIST Chemistry WebBook:13968-08-6 "CAS Registry Number" xref: Gmelin:141 "Gmelin Registry Number" is_a: CHEBI:33693 relationship: is_conjugate_acid_of CHEBI:15377 is_a: CHEBI:50313 [Term] id: CHEBI:30197 name: diaquahydrogen(1+) def: "An oxygen hydride that has formula H5O2." [] synonym: "diaquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5O2(+)" RELATED [NIST Chemistry WebBook:] synonym: "[H(OH2)2](+)" RELATED [IUPAC:] synonym: "H5O2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[H+][O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O2/c1-3-2/h1-2H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBSGOCLVQAVBDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:941 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22206-74-2 "CAS Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) def: "An oxygen hydride that has formula HO2." [] synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOO anion" RELATED [NIST Chemistry WebBook:] synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2(-)" RELATED [IUPAC:] synonym: "[HO2](-)" RELATED [ChEBI:] synonym: "HOO(-)" RELATED [ChEBI:] synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenperoxide(1-)" EXACT [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:507 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14691-59-9 "CAS Registry Number" xref: ChemIDplus:14691-59-9 "CAS Registry Number" is_a: CHEBI:33693 relationship: is_conjugate_base_of CHEBI:16240 [Term] id: CHEBI:29793 name: hydridodioxygen(1+) def: "An oxygen hydride that has formula HO2." [] synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC:] synonym: "[HO2](+)" RELATED [ChEBI:] synonym: "HO2(+)" RELATED [IUPAC:] synonym: "HOO(+)" RELATED [ChEBI:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "[H][O+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:508 "Gmelin Registry Number" is_a: CHEBI:33693 relationship: is_conjugate_acid_of CHEBI:15379 [Term] id: CHEBI:30490 name: tetrahydridooxygen(2+) def: "An oxygen hydride that has formula H4O." [] synonym: "oxidanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O(2+)" RELATED [IUPAC:] synonym: "[OH4](2+)" RELATED [ChEBI:] synonym: "tetrahydridooxygen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O" RELATED FORMULA [ChEBI:] synonym: "[H][O++]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O/h1H4/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZZABXNMZJTEGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:146 "Gmelin Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:50557 name: diaquaoxonium def: "An oxygen hydride that has formula H7O3." [] synonym: "diaquaoxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H7O3" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[H][O+]([H])[H][O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H7O3/c1-4-3-5-2/h3H,1-2H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCRQMEINLDAQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:23108-28-3 "CAS Registry Number" xref: Gmelin:1838 "Gmelin Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:33535 name: sulfur hydride synonym: "sulfur hydrides" RELATED [ChEBI:] synonym: "sulphur hydrides" RELATED [ChEBI:] synonym: "hydrides of sulfur" RELATED [ChEBI:] synonym: "sulfur hydride" EXACT [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:36902 [Term] id: CHEBI:16136 name: hydrogen sulfide alt_id: CHEBI:45489 alt_id: CHEBI:5787 alt_id: CHEBI:24639 alt_id: CHEBI:43058 alt_id: CHEBI:14414 alt_id: CHEBI:13356 def: "A hydracid that has formula H2S." [] synonym: "hydrogen sulphide" RELATED [ChemIDplus:] synonym: "acide sulfhydrique" RELATED [ChemIDplus:] synonym: "hydrogene sulfure" RELATED [ChemIDplus:] synonym: "hydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "sulfure d'hydrogene" RELATED [ChEBI:] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "[SH2]" RELATED [MolBase:] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus:] synonym: "H2S" RELATED [IUPAC:] synonym: "Hydrogen sulfide" EXACT [KEGG COMPOUND:] synonym: "H2S" RELATED [KEGG COMPOUND:] synonym: "Hydrogen-sulfide" RELATED [KEGG COMPOUND:] synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem:] synonym: "H2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]S[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-06-4 "CAS Registry Number" xref: Gmelin:303 "Gmelin Registry Number" xref: MolBase:1709 "MolBase" xref: ChEMBL:774690 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7783-06-4 "CAS Registry Number" xref: Beilstein:3535004 "Beilstein Registry Number" xref: KEGG COMPOUND:C00283 "KEGG COMPOUND" xref: ChEBI:c0239 "UM-BBD compID" xref: PDBeChem:H2S "PDBeChem" is_a: CHEBI:33405 is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:29919 relationship: is_conjugate_base_of CHEBI:30488 is_a: CHEBI:37176 [Term] id: CHEBI:29830 name: sulfanediyl group synonym: "sulfenyl" RELATED [ChEBI:] synonym: "thio" RELATED [ChEBI:] synonym: "sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-S-" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16136 is_a: CHEBI:33246 [Term] id: CHEBI:29833 name: thioxo group synonym: "sulfanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "thioxo" RELATED [IUPAC:] synonym: "=S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16136 is_a: CHEBI:24433 [Term] id: CHEBI:29917 name: thiol group alt_id: CHEBI:26821 alt_id: CHEBI:29916 synonym: "Merkaptogruppe" RELATED [ChEBI:] synonym: "sulphydryl group" RELATED [ChEBI:] synonym: "Mercaptogruppe" RELATED [ChEBI:] synonym: "HS-" RELATED [IUPAC:] synonym: "Sulfhydrylgruppe" RELATED [ChEBI:] synonym: "mercapto group" RELATED [ChEBI:] synonym: "Thiolgruppe" RELATED [ChEBI:] synonym: "sulfhydryl group" RELATED [ChEBI:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "-SH" RELATED [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:16136 [Term] id: CHEBI:29256 name: thiol alt_id: CHEBI:9556 alt_id: CHEBI:13696 alt_id: CHEBI:26969 def: "A thiol is a compound having the structure RSH (where R is not H). Thiols are also known by the term 'mercaptans' (abandoned by IUPAC)." [] synonym: "RSH" RELATED [IUPAC:] synonym: "thiols" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptans" RELATED [ChEBI:] synonym: "Merkaptan" RELATED [ChEBI:] synonym: "Thiol" EXACT [KEGG COMPOUND:] synonym: "Mercaptan" RELATED [KEGG COMPOUND:] synonym: "thiols" RELATED [ChEBI:] synonym: "HSR" RELATED FORMULA [ChEBI:] synonym: "[H]S[*]" RELATED SMILES [ChEBI:] xref: Wikipedia:Thiol "Wikipedia" xref: KEGG COMPOUND:C00145 "KEGG COMPOUND" relationship: has_part CHEBI:29917 is_a: CHEBI:33261 [Term] id: CHEBI:38933 name: 3-aminopropane-1-thiol def: "A thiol that has formula C3H9NS." [] synonym: "3-aminopropanethiol" RELATED [ChemIDplus:] synonym: "3-amino-1-propanethiol" RELATED [ChemIDplus:] synonym: "3-aminopropane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "homocysteamine" RELATED [ChemIDplus:] synonym: "3-mercaptopropylamine" RELATED [ChemIDplus:] synonym: "C3H9NS" RELATED FORMULA [ChEBI:] synonym: "NCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYGAMTQMILRCCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323420 "Gmelin Registry Number" xref: ChemIDplus:1731100 "Beilstein Registry Number" xref: ChemIDplus:462-47-5 "CAS Registry Number" is_a: CHEBI:29256 [Term] id: CHEBI:16696 name: 3-methylthiopropylamine alt_id: CHEBI:11862 alt_id: CHEBI:20142 alt_id: CHEBI:1609 def: "A derivative of propylamine having a methylmercapto group at the 3-position." [] synonym: "3-(methylthio)-1-propanamine" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylamine" EXACT [ChemIDplus:] synonym: "3-Methylthiopropanamine" RELATED [KEGG COMPOUND:] synonym: "C4H11NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1731211 "Beilstein Registry Number" xref: Gmelin:486042 "Gmelin Registry Number" xref: ChemIDplus:4104-45-4 "CAS Registry Number" xref: KEGG COMPOUND:C03354 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38933 relationship: has_functional_parent CHEBI:39870 relationship: is_conjugate_base_of CHEBI:57866 relationship: has_functional_parent CHEBI:566825 is_a: CHEBI:32877 [Term] id: CHEBI:15625 name: S-adenosylmethioninamine alt_id: CHEBI:22035 alt_id: CHEBI:8947 alt_id: CHEBI:10906 alt_id: CHEBI:12743 alt_id: CHEBI:12762 def: "The S-adenosyl derivative of methioninamine." [] synonym: "(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "S-adenosylmethioninamine" EXACT [JCBN:] synonym: "S-Adenosyl-3-methylthiopropylamine" RELATED [ChemIDplus:] synonym: "S-Adenosylmethioninamine" EXACT [KEGG COMPOUND:] synonym: "(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt" RELATED [KEGG COMPOUND:] synonym: "C14H23N6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUNBITIXDCPNSD-LSRJEVITSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4161053 "Beilstein Registry Number" xref: ChemIDplus:22365-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C01137 "KEGG COMPOUND" is_a: CHEBI:26830 relationship: has_functional_parent CHEBI:16696 is_a: CHEBI:22260 relationship: is_conjugate_base_of CHEBI:57443 [Term] id: CHEBI:48498 name: thiophenol def: "A thiol that has formula C6H6S." [] synonym: "phenyl mercaptan" RELATED [ChemIDplus:] synonym: "Phenylthiol" RELATED [ChemIDplus:] synonym: "mercaptobenzene" RELATED [ChemIDplus:] synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6S" RELATED FORMULA [ChEBI:] synonym: "Sc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMVRSNDYEFQCLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:506523 "Beilstein Registry Number" xref: ChemIDplus:108-98-5 "CAS Registry Number" xref: ChEMBL:291204 "ChEMBL COMPOUND" is_a: CHEBI:29256 [Term] id: CHEBI:48499 name: phenylsulfanyl group synonym: "phenylthio" RELATED [IUPAC:] synonym: "C6H5-S-" RELATED [IUPAC:] synonym: "C6H5S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48498 is_a: CHEBI:33456 [Term] id: CHEBI:48492 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate def: "An amino acid ester that has formula C30H34Cl2N2O4S." [] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4-tetrahydro-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "C30H34Cl2N2O4S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRQWCFBUENRHDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 is_a: CHEBI:26513 relationship: has_part CHEBI:48499 relationship: has_functional_parent CHEBI:45895 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:2208 name: purine-6-thiol def: "A thiol that has formula C5H4N4S." [] synonym: "1,7-Dihydro-6H-purine-6-thione" RELATED [ChemIDplus:] synonym: "3H-Purine-6-thiol" RELATED [ChemIDplus:] synonym: "6-MP" RELATED [ChemIDplus:] synonym: "7H-purine-6-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:] synonym: "C5H4N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sc1ncnc2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:50-44-2 "CAS Registry Number" xref: ChEMBL:464693 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02380 "KEGG COMPOUND" xref: ChemIDplus:50-44-2 "CAS Registry Number" xref: Wikipedia:Mercaptopurine "Wikipedia" relationship: has_parent_hydride CHEBI:17258 is_a: CHEBI:29256 relationship: is_tautomer_of CHEBI:50667 [Term] id: CHEBI:34292 name: 2-sulfanyl-1,3-benzothiazole alt_id: CHEBI:282886 def: "1,3-Benzothiazole substituted at the 2-position with a sulfanyl group." [] synonym: "Captax" RELATED [KEGG COMPOUND:] synonym: "MBT" RELATED [ChEBI:] synonym: "1,3-benzothiazole-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Benzothiazol-2-yl hydrosulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-Benzothiazolethiol" RELATED [ChemIDplus:] synonym: "2-MBT" RELATED [ChemIDplus:] synonym: "Mercaptobenzothiazole" RELATED [ChemIDplus:] synonym: "2-Mercaptobenzothiazole" RELATED [KEGG COMPOUND:] synonym: "Benzothiazole-2-thiol" RELATED [ChEMBL:] synonym: "C7H5NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sc1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14437 "KEGG COMPOUND" xref: KEGG COMPOUND:149-30-4 "CAS Registry Number" xref: Beilstein:508810 "Beilstein Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: NIST Chemistry WebBook:149-30-4 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" is_a: CHEBI:37947 is_a: CHEBI:29256 [Term] id: CHEBI:53576 name: pyrimidine-2-thiol def: "Pyrimidine substituted at C-2 by a sulfanyl group." [] synonym: "2-Mercaptopyrimidine" RELATED [ChemIDplus:] synonym: "2-Pyrimidinethiol" RELATED [NIST Chemistry WebBook:] synonym: "pyrimidine-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thiopyrimidine" RELATED [ChemIDplus:] synonym: "C4H4N2S" RELATED FORMULA [ChEBI:] synonym: "Sc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HBCQSNAFLVXVAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:2215478 "PubMed citation" xref: NIST Chemistry WebBook:1450-85-7 "CAS Registry Number" xref: ChEMBL:1177152 "ChEMBL COMPOUND" xref: ChemIDplus:1450-85-7 "CAS Registry Number" xref: Beilstein:742007 "Beilstein Registry Number" is_a: CHEBI:39447 is_a: CHEBI:29256 [Term] id: CHEBI:45223 name: pyridine-2-thiol def: "Pyridine substituted at C-2 by a sulfanyl group." [] synonym: "2-Mercaptopyridine" RELATED [ChemIDplus:] synonym: "pyridine-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyridinethiol" RELATED [ChemIDplus:] synonym: "2-PYRIDINETHIOL" RELATED [PDBeChem:] synonym: "C5H5NS" RELATED FORMULA [ChEBI:] synonym: "Sc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMDPDGBKYUEMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:2215478 "PubMed citation" xref: PDBeChem:PYS "PDBeChem" xref: ChemIDplus:73018-10-7 "CAS Registry Number" xref: ChEMBL:797891 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:73018-10-7 "CAS Registry Number" xref: Beilstein:105787 "Beilstein Registry Number" is_a: CHEBI:26421 is_a: CHEBI:29256 [Term] id: CHEBI:59722 name: thioenol def: "An alkenethiol; the term refers specifically to vinylic thiols, which have the structure HSCR=CR'R''." [] synonym: "thioenols" RELATED [ChEBI:] synonym: "alkenethiols" RELATED [ChEBI:] is_a: CHEBI:29256 [Term] id: CHEBI:59723 name: prop-1-ene-1-thiol def: "The thioenol of propene." [] synonym: "1-propenethiol" RELATED [ChEBI:] synonym: "allyl mercaptan" RELATED [ChEBI:] synonym: "propene-1-thiol" RELATED [ChEBI:] synonym: "C3H6S" RELATED FORMULA [ChEBI:] synonym: "CC=CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIZGKEIRSQLIBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:925-89-3 "CAS Registry Number" xref: Beilstein:1900352 "Beilstein Registry Number" is_a: CHEBI:59722 relationship: has_parent_hydride CHEBI:16052 [Term] id: CHEBI:61338 name: bacillithiol def: "A thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid." [] synonym: "(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H22N2O10S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHNHELGKNQMNGF-AOQKXWSCSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20308541 "PubMed citation" xref: MetaCyc:CPD8J2-3 "MetaCyc" is_a: CHEBI:24400 is_a: CHEBI:29256 relationship: has_role CHEBI:22586 relationship: is_conjugate_acid_of CHEBI:64876 [Term] id: CHEBI:41531 name: methyl L-cysteinate def: "An L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol." [] synonym: "cysteine methyl ester" RELATED [ChemIDplus:] synonym: "mecisteina" RELATED INN [ChemIDplus:] synonym: "methyl (R)-cysteinate" RELATED [ChemIDplus:] synonym: "mecysteine" RELATED INN [ChemIDplus:] synonym: "mecysteinum" RELATED INN [ChemIDplus:] synonym: "methyl L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-METHYLCYSTEINE" RELATED [PDBeChem:] synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCYHPZGUONZRGO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CMT "PDBeChem" xref: Reaxys:1721306 "Reaxys Registry Number" xref: ChEMBL:794194 "ChEMBL COMPOUND" xref: CiteXplore:16027914 "PubMed citation" xref: ChemIDplus:2485-62-3 "CAS Registry Number" xref: KEGG DRUG:D08164 "KEGG DRUG" xref: KEGG DRUG:2485-62-3 "CAS Registry Number" is_a: CHEBI:61894 is_a: CHEBI:50994 is_a: CHEBI:29256 relationship: has_functional_parent CHEBI:17561 relationship: has_functional_parent CHEBI:17790 [Term] id: CHEBI:61989 name: methyl L-cysteinato group def: "A C-terminal alpha-amino-acid residue derived from methyl L-cysteinate." [] synonym: "methyl L-cysteinate group" RELATED [ChEBI:] synonym: "methyl L-cysteinate residue" RELATED [ChEBI:] synonym: "C4H8NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33713 relationship: is_substituent_group_from CHEBI:41531 [Term] id: CHEBI:62835 name: 1-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate def: "A 1-acyl-sn-glycerol 3-phosphate having 18-mercaptooctadecanoyl as the 1-O-acyl group." [] synonym: "1-O-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl 18-sulfanyloctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(18-mercaptooctadecanoyl)-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "1-(18-mercaptooctadecanoyl)glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-(18-mercaptooctadecanoyl) lysophosphatidic acid" RELATED [ChEBI:] synonym: "C21H43O7PS" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43O7PS/c22-20(19-28-29(24,25)26)18-27-21(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-30/h20,22,30H,1-19H2,(H2,24,25,26)/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYDDPWHIAPIOG-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21392506 "PubMed citation" is_a: CHEBI:16975 is_a: CHEBI:29256 [Term] id: CHEBI:16856 name: glutathione alt_id: CHEBI:43049 alt_id: CHEBI:12402 alt_id: CHEBI:24334 alt_id: CHEBI:14327 alt_id: CHEBI:42873 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "GLUTATHIONE" EXACT [PDBeChem:] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG COMPOUND:] synonym: "Glutathione" EXACT [KEGG COMPOUND:] synonym: "Reduced glutathione" RELATED [KEGG COMPOUND:] synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG COMPOUND:] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG COMPOUND:] synonym: "GSH" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:532232 "ChEMBL COMPOUND" xref: ChemIDplus:70-18-8 "CAS Registry Number" xref: Wikipedia:Glutathione "Wikipedia" xref: PDBeChem:GSH "PDBeChem" xref: KEGG COMPOUND:C00051 "KEGG COMPOUND" xref: KEGG COMPOUND:70-18-8 "CAS Registry Number" is_a: CHEBI:23509 is_a: CHEBI:47923 relationship: is_conjugate_acid_of CHEBI:57925 is_a: CHEBI:29256 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:23357 [Term] id: CHEBI:24337 name: glutathione derivative relationship: has_functional_parent CHEBI:16856 is_a: CHEBI:50860 [Term] id: CHEBI:15694 name: (R)-S-lactoylglutathione alt_id: CHEBI:355 alt_id: CHEBI:11014 alt_id: CHEBI:18678 def: "The S-[(R)-lactoyl] derivative of glutathione." [] synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-lactoylglutathione" RELATED [ChemIDplus:] synonym: "(R)-S-Lactoylglutathione" EXACT [KEGG COMPOUND:] synonym: "C13H21N3O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25138-66-3 "CAS Registry Number" xref: Beilstein:1717478 "Beilstein Registry Number" xref: KEGG COMPOUND:C03451 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57474 is_a: CHEBI:24337 [Term] id: CHEBI:28656 name: 3-phosphoglycerol-glutathione alt_id: CHEBI:1660 alt_id: CHEBI:20190 is_a: CHEBI:16975 is_a: CHEBI:24337 [Term] id: CHEBI:22229 name: acylglutathione is_a: CHEBI:24337 [Term] id: CHEBI:21659 name: N-acylglutathione is_a: CHEBI:22229 [Term] id: CHEBI:21609 name: N-acetylglutathione is_a: CHEBI:21659 [Term] id: CHEBI:18126 name: S-acylglutathione alt_id: CHEBI:12756 alt_id: CHEBI:8943 alt_id: CHEBI:22032 def: "Any glutathione carrying an S-acyl substituent." [] synonym: "S-Acylglutathione" EXACT [KEGG COMPOUND:] synonym: "S-acylglutathiones" RELATED [ChEBI:] synonym: "C11H16N3O7SR" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:C02589 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16856 is_a: CHEBI:22229 relationship: is_conjugate_acid_of CHEBI:60058 [Term] id: CHEBI:16225 name: S-formylglutathione alt_id: CHEBI:8956 alt_id: CHEBI:22044 alt_id: CHEBI:12746 alt_id: CHEBI:12764 def: "A S-acylglutathione that has formula C11H17N3O7S." [] synonym: "N-(S-(formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-formyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Formylglutathione" EXACT [KEGG COMPOUND:] synonym: "C11H17N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01031 "KEGG COMPOUND" xref: UM-BBD:50409-81-9 "CAS Registry Number" xref: ChEBI:c0270 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:57688 is_a: CHEBI:18126 [Term] id: CHEBI:22070 name: S-pyruvylglutathione is_a: CHEBI:18126 [Term] id: CHEBI:15892 name: S-succinylglutathione alt_id: CHEBI:8972 alt_id: CHEBI:12774 alt_id: CHEBI:22074 def: "The S-succinoyl derivative of glutathione." [] synonym: "L-gamma-glutamyl-S-(3-carboxypropanoyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Succinylglutathione" EXACT [KEGG COMPOUND:] synonym: "C14H21N3O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWPGJBJGGBRQM-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2189884 "Beilstein Registry Number" xref: KEGG COMPOUND:C03174 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57556 is_a: CHEBI:18126 [Term] id: CHEBI:17586 name: CoA-glutathione alt_id: CHEBI:3773 alt_id: CHEBI:13297 alt_id: CHEBI:20881 def: "An organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione." [] synonym: "Glutathione-coa mixed disulfide" RELATED [ChemIDplus:] synonym: "Coenzyme A-glutathione mixed disulfide" RELATED [KEGG COMPOUND:] synonym: "Coassg" RELATED [ChemIDplus:] synonym: "CoA-glutathione" EXACT [KEGG COMPOUND:] synonym: "C31H51N10O21P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYKWMJBUIXNJOG-QEWSFFBISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6477-52-7 "CAS Registry Number" xref: Beilstein:4902335 "Beilstein Registry Number" xref: ChemIDplus:6477-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00920 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_conjugate_acid_of CHEBI:60023 is_a: CHEBI:24337 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:24335 name: glutathione conjugate is_a: CHEBI:24337 [Term] id: CHEBI:44329 name: neocarzinostatin-glutathione chromophore is_a: CHEBI:24335 is_a: CHEBI:39430 is_a: CHEBI:20954 is_a: CHEBI:46838 is_a: CHEBI:46831 [Term] id: CHEBI:17858 name: glutathione disulfide alt_id: CHEBI:42832 alt_id: CHEBI:7840 alt_id: CHEBI:14328 alt_id: CHEBI:14720 alt_id: CHEBI:24336 def: "A glutathione derivative that has formula C20H32N6O12S2." [] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "glutathione disulphide" RELATED [ChemIDplus:] synonym: "OXIDIZED GLUTATHIONE DISULFIDE" RELATED [PDBeChem:] synonym: "Oxiglutatione" RELATED [KEGG COMPOUND:] synonym: "Oxidized glutathione" RELATED [KEGG COMPOUND:] synonym: "Glutathione disulfide" EXACT [KEGG COMPOUND:] synonym: "GSSG" RELATED [KEGG COMPOUND:] synonym: "oxidised glutathione" RELATED [ChEBI:] synonym: "C20H32N6O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27025-41-8 "CAS Registry Number" xref: ChEMBL:416787 "ChEMBL COMPOUND" xref: PDBeChem:GDS "PDBeChem" xref: KEGG COMPOUND:27025-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C00127 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_conjugate_acid_of CHEBI:58297 is_a: CHEBI:24337 [Term] id: CHEBI:24340 name: glutathionyldopa is_a: CHEBI:24337 [Term] id: CHEBI:16613 name: glutathionylspermidine alt_id: CHEBI:12624 alt_id: CHEBI:24341 alt_id: CHEBI:46146 alt_id: CHEBI:5438 alt_id: CHEBI:14329 def: "The spermidine amide of glutathione." [] synonym: "L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutathionylspermidine" EXACT [KEGG COMPOUND:] synonym: "N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:] synonym: "C17H34N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEDQLXHBVHSKNV-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6540906 "Beilstein Registry Number" xref: ChemIDplus:33932-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C05730 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16610 relationship: is_conjugate_base_of CHEBI:57835 is_a: CHEBI:24337 [Term] id: CHEBI:24616 name: homoglutathione is_a: CHEBI:24337 [Term] id: CHEBI:17021 name: R-S-glutathione alt_id: CHEBI:8745 alt_id: CHEBI:22005 alt_id: CHEBI:13430 is_a: CHEBI:24337 [Term] id: CHEBI:22011 name: S-(2-hydroxyacyl)glutathione is_a: CHEBI:24337 [Term] id: CHEBI:28608 name: S-(N-Hydroxy-N-methylcarbamoyl)glutathione alt_id: CHEBI:8936 alt_id: CHEBI:22022 is_a: CHEBI:24337 [Term] id: CHEBI:22052 name: S-hydroxymethylglutathione is_a: CHEBI:24337 [Term] id: CHEBI:24324 name: glutamyl-glutathione is_a: CHEBI:48030 is_a: CHEBI:24337 [Term] id: CHEBI:24193 name: gamma-glutamyl-glutathione is_a: CHEBI:24324 [Term] id: CHEBI:35896 name: S-(2-hydroxyethyl)glutathione alt_id: CHEBI:32642 alt_id: CHEBI:34961 alt_id: CHEBI:53433 def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue." [] synonym: "S-(2-Hydroxyethyl)gsh" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-(2-hydroxyethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-Hydroxyethyl)glutathione" EXACT [KEGG COMPOUND:] synonym: "C12H21N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZCUSQQEJSIHR-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28747-20-8 "CAS Registry Number" xref: KEGG COMPOUND:28747-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C14875 "KEGG COMPOUND" is_a: CHEBI:24337 relationship: has_functional_parent CHEBI:16856 [Term] id: CHEBI:27704 name: S-hexylglutathione alt_id: CHEBI:22051 alt_id: CHEBI:8960 alt_id: CHEBI:43014 def: "A glutathione derivative that has formula C16H29N3O6S." [] synonym: "Hexylglutathione" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-hexyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Hexyl-glutathione" RELATED [KEGG COMPOUND:] synonym: "S-Hexyl-L-glutathione" RELATED [KEGG COMPOUND:] synonym: "C16H29N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXJDWCWJDCOHDG-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:352241 "ChEMBL COMPOUND" xref: ChemIDplus:24425-56-7 "CAS Registry Number" xref: Beilstein:5629635 "Beilstein Registry Number" xref: PDB:1PN9 "PDB" xref: KEGG COMPOUND:24425-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02886 "KEGG COMPOUND" xref: PDBeChem:GTX "PDBeChem" is_a: CHEBI:24337 [Term] id: CHEBI:17842 name: trypanothione alt_id: CHEBI:12620 alt_id: CHEBI:15272 alt_id: CHEBI:9764 alt_id: CHEBI:12621 alt_id: CHEBI:42644 alt_id: CHEBI:15034 alt_id: CHEBI:26528 alt_id: CHEBI:27160 def: "A glutathione derivative that has formula C27H49N9O10S2." [] synonym: "BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE" RELATED [PDBeChem:] synonym: "(2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trypanothion" RELATED [ChEBI:] synonym: "(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" RELATED [IUPAC:] synonym: "Reduced trypanothione" RELATED [KEGG COMPOUND:] synonym: "N1,N8-Bis-(glutathionyl)spermidine" RELATED [KEGG COMPOUND:] synonym: "Trypanothione" EXACT [KEGG COMPOUND:] synonym: "N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:] synonym: "TSH" RELATED [KEGG COMPOUND:] synonym: "C27H49N9O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHDOXVGRXXAYEB-VJANTYMQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:96304-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C02090 "KEGG COMPOUND" xref: PDBeChem:GCG "PDBeChem" xref: Beilstein:6559471 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16610 is_a: CHEBI:24337 relationship: is_conjugate_base_of CHEBI:58290 [Term] id: CHEBI:35490 name: trypanothione disulfide alt_id: CHEBI:15273 alt_id: CHEBI:46005 alt_id: CHEBI:8800 def: "Trypanothione disulfide is the oxidized form of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata." [] synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Trypanothiondisulfid" RELATED [ChEBI:] synonym: "2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "Trypanothione disulfide" EXACT [KEGG COMPOUND:] synonym: "Oxidized trypanothione" RELATED [KEGG COMPOUND:] synonym: "TSST" RELATED [KEGG COMPOUND:] synonym: "C27H47N9O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZMSXDHGHZKXJD-VJANTYMQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:96304-42-6 "CAS Registry Number" xref: Beilstein:3645155 "Beilstein Registry Number" xref: PDBeChem:TS2 "PDBeChem" xref: KEGG COMPOUND:C03170 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:58661 relationship: has_functional_parent CHEBI:17842 [Term] id: CHEBI:32711 name: 4-hydroxynonenal glutathione conjugate def: "A tetrahydrofuranol that has formula C19H33N3O8S." [] synonym: "4-hydroxy-2,3-trans-nonenal glutathione conjugate" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-(5-hydroxy-2-pentyltetrahydrofuran-3-yl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "GS-HNE" RELATED [ChEBI:] synonym: "C19H33N3O8S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13?,14?,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICRIFHIWWXQBPY-RQRWYUMJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9302833 "Beilstein Registry Number" is_a: CHEBI:24337 is_a: CHEBI:47017 [Term] id: CHEBI:43144 name: L-gamma-glutamyl-S-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine is_a: CHEBI:32711 [Term] id: CHEBI:48926 name: S-(hydroxymethyl)glutathione alt_id: CHEBI:34963 alt_id: CHEBI:40619 def: "A glutathione derivative that has formula C11H19N3O7S." [] synonym: "S-hydroxymethylglutathione" RELATED [ChemIDplus:] synonym: "S-(Hydroxymethyl)glutathione" EXACT [KEGG COMPOUND:] synonym: "2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32260-87-0 "CAS Registry Number" xref: KEGG COMPOUND:32260-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C14180 "KEGG COMPOUND" xref: PDBeChem:AHE "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58758 is_a: CHEBI:24337 [Term] id: CHEBI:50016 name: S-\{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl\}-glutathione def: "A glutathione derivative that has formula C18H25AsN4O9S." [] synonym: "L-gamma-glutamyl-S-(2-{[4-(dihydroxyarsino)phenyl]amino}-2-oxoethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(N-(S-glutathionylacetyl)amino)phenylarsenoxide" RELATED [ChEBI:] synonym: "GSAO" RELATED [ChEBI:] synonym: "C18H25AsN4O9S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADJQAKCDADMLPP-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1222170 "ChEMBL COMPOUND" is_a: CHEBI:24337 relationship: has_functional_parent CHEBI:50022 [Term] id: CHEBI:50091 name: S-nitrosoglutathione def: "A glutathione derivative that has formula C10H16N4O7S." [] synonym: "GSNO" RELATED [ChemIDplus:] synonym: "nitrosoglutathione" RELATED [ChemIDplus:] synonym: "glutathione thionitrite" RELATED [ChemIDplus:] synonym: "SNOG" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(N-L-gamma-glutamyl-S-nitroso-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "C10H16N4O7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYHSBSXUHZOYLX-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3566211 "Beilstein Registry Number" xref: ChEMBL:202913 "ChEMBL COMPOUND" xref: ChemIDplus:57564-91-7 "CAS Registry Number" is_a: CHEBI:24337 [Term] id: CHEBI:32639 name: acetaminophen glutathione conjugate def: "A glutathione derivative that has formula C18H24N4O8S." [] synonym: "Acetaminophen glutathion" RELATED [ChemIDplus:] synonym: "AA-Glutathion" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutathione-S-acetaminophen conjugate" RELATED [ChemIDplus:] synonym: "3-(Glutathion-S-yl)acetaminophen" RELATED [ChemIDplus:] synonym: "AA-Gsh" RELATED [ChemIDplus:] synonym: "C18H24N4O8S" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNAXGMNFCUWCI-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24337 relationship: has_functional_parent CHEBI:46195 [Term] id: CHEBI:8927 name: S-(2,4-dinitrophenyl)glutathione def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2,4-dinitrophenyl substituent on the S of Cys." [] synonym: "L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2,4-Dinitrophenyl)glutathione" EXACT [KEGG COMPOUND:] synonym: "dinitrophenyl-S-glutathione" RELATED [ChEBI:] synonym: "DNP-S-glutathione" RELATED [ChEBI:] synonym: "C16H19N5O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXEUKVKGTKDDIQ-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:26289-39-4 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: KEGG COMPOUND:C11175 "KEGG COMPOUND" xref: Beilstein:2033318 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16856 is_a: CHEBI:24337 [Term] id: CHEBI:59399 name: glutathione amide def: "The amide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia." [] synonym: "GASH" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycine amide" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N4O5S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBCIXVYKFFJYFT-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11399772 "PubMed citation" xref: ChemIDplus:82147-51-1 "CAS Registry Number" xref: Beilstein:9653842 "Beilstein Registry Number" xref: CiteXplore:8755912 "PubMed citation" is_a: CHEBI:33256 is_a: CHEBI:24337 is_a: CHEBI:47923 relationship: is_tautomer_of CHEBI:59895 [Term] id: CHEBI:59403 name: glutathione amide disulfide def: "The disulfide arising by oxidative dimerisation of glutathione amide." [] synonym: "GASH disulfide" RELATED [ChEBI:] synonym: "GASSAG" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycinamide disulfide" RELATED [ChEBI:] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "GASSGA" RELATED [ChEBI:] synonym: "C20H34N8O10S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAQVXIUYDMOEB-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11399772 "PubMed citation" xref: CiteXplore:8755912 "PubMed citation" is_a: CHEBI:33256 is_a: CHEBI:24337 is_a: CHEBI:35489 relationship: is_tautomer_of CHEBI:59896 [Term] id: CHEBI:34479 name: 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene def: "A glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group." [] synonym: "L-gamma-glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene" RELATED [KEGG COMPOUND:] synonym: "C30H29N3O7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GODDWIDSELPRPA-QMIJOYDGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14856 "KEGG COMPOUND" is_a: CHEBI:24337 relationship: has_parent_hydride CHEBI:29865 [Term] id: CHEBI:64729 name: glutathioselenol is_a: CHEBI:24337 is_a: CHEBI:64726 [Term] id: CHEBI:26634 name: selenodiglutathione is_a: CHEBI:64726 is_a: CHEBI:24337 relationship: has_functional_parent CHEBI:64729 [Term] id: CHEBI:52857 name: S-sulfanylglutathione def: "A Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys." [] synonym: "L-gamma-glutamyl-3-disulfanyl-L-alanylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Sulfanylglutathione" EXACT [KEGG COMPOUND:] synonym: "L-gamma-glutamyl-3-dithio-L-alanylglycine" RELATED [ChEBI:] synonym: "C10H17N3O6S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBOLVLBSUGJHGB-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C17267 "KEGG COMPOUND" is_a: CHEBI:47923 is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:16856 relationship: is_conjugate_acid_of CHEBI:58905 [Term] id: CHEBI:60836 name: phytochelatin def: "A family of peptides related to glutathione and composed of (gamma-Glu-Cys)n-Gly where n is in the range 2-11." [] synonym: "phytochelatins" RELATED [ChEBI:] synonym: "C10H17N3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Phytochelatin "Wikipedia" xref: ChemIDplus:98726-08-0 "CAS Registry Number" xref: CiteXplore:10889232 "PubMed citation" is_a: CHEBI:16670 relationship: has_functional_parent CHEBI:16856 relationship: has_role CHEBI:38161 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64744 name: phytochelatin 2 def: "A phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus." [] synonym: "(gamma-Glu-Cys)2-Gly" RELATED [ChEBI:] synonym: "PC2" RELATED [SUBMITTER:] synonym: "PC2" RELATED [ChEBI:] synonym: "H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "gammaGlu-Cys-gammaGlu-Cys-Gly" RELATED [ChEBI:] synonym: "H-(gamma-Glu-Cys)2-Gly-OH" RELATED [ChEBI:] synonym: "C18H29N5O10S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGZITCMVSSNQPE-NAKRPEOUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4303219 "Reaxys Registry Number" xref: CiteXplore:16920879 "PubMed citation" xref: CiteXplore:15939401 "PubMed citation" xref: CiteXplore:19688341 "PubMed citation" is_a: CHEBI:60836 is_a: CHEBI:48545 [Term] id: CHEBI:64745 name: phytochelatin 3 def: "A phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus." [] synonym: "L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "H-(gamma-Glu-Cys)3-Gly-OH" RELATED [ChEBI:] synonym: "(gamma-Glu-Cys)3-Gly" RELATED [ChEBI:] synonym: "gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-Gly" RELATED [ChEBI:] synonym: "H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH" RELATED [ChEBI:] synonym: "C26H41N7O14S3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCOMFCPXXQONPD-QNILMXGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19688341 "PubMed citation" xref: Reaxys:4290191 "Reaxys Registry Number" is_a: CHEBI:60836 is_a: CHEBI:25676 [Term] id: CHEBI:64747 name: phytochelatin 4 def: "A phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus." [] synonym: "PC4" RELATED [SUBMITTER:] synonym: "L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH" RELATED [ChEBI:] synonym: "H-(gamma-Glu-Cys)4-Gly-OH" RELATED [ChEBI:] synonym: "(gamma-Glu-Cys)4-Gly" RELATED [ChEBI:] synonym: "PC4" RELATED [ChEBI:] synonym: "gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-Gly" RELATED [ChEBI:] synonym: "C34H53N9O18S4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H53N9O18S4/c35-14(31(54)55)1-5-22(44)38-19(11-63)28(51)41-16(33(58)59)3-7-24(46)40-21(13-65)30(53)43-17(34(60)61)4-8-25(47)39-20(12-64)29(52)42-15(32(56)57)2-6-23(45)37-18(10-62)27(50)36-9-26(48)49/h14-21,62-65H,1-13,35H2,(H,36,50)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXJVIYXWFHKGJE-QKSWPAOXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4289225 "Reaxys Registry Number" xref: CiteXplore:18182433 "PubMed citation" is_a: CHEBI:60836 is_a: CHEBI:25676 [Term] id: CHEBI:63984 name: eoxin C4 def: "A leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid." [] synonym: "14,15-Leukotriene C4" RELATED [SUBMITTER:] synonym: "14,15-LTC4" RELATED [SUBMITTER:] synonym: "15S-hydroxy,14R-(S-glutathionyl)-5Z,8Z,10E,12E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "L-gamma-glutamyl-S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "EXC4" RELATED [SUBMITTER:] synonym: "C30H47N3O9S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBQVBASHEWLKCQ-PKBWNXTMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020031 "LIPID MAPS instance" xref: Patent:WO2008001079 "Patent" xref: Reaxys:19521975 "Reaxys Registry Number" xref: CiteXplore:19438588 "PubMed citation" xref: CiteXplore:18184802 "PubMed citation" xref: Patent:US2009247634 "Patent" is_a: CHEBI:25029 relationship: has_functional_parent CHEBI:16856 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:64014 [Term] id: CHEBI:64980 name: gammaGluCys(IAN)Gly synonym: "NC(CCC(=O)NC(CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKWLNJKMRZQJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 is_a: CHEBI:24828 is_a: CHEBI:18379 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:17566 relationship: has_functional_parent CHEBI:16856 relationship: is_conjugate_acid_of CHEBI:64981 [Term] id: CHEBI:65007 name: gammaGluCys(4MeOI3M)Gly synonym: "COc1cccc2[nH]cc(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=VQCJUVLBCCMWJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 is_a: CHEBI:24828 is_a: CHEBI:18379 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:16856 relationship: has_functional_parent CHEBI:24814 [Term] id: CHEBI:17141 name: cysteamine alt_id: CHEBI:41923 alt_id: CHEBI:14060 alt_id: CHEBI:15235 alt_id: CHEBI:4049 alt_id: CHEBI:23506 def: "A thiol that has formula C2H7NS." [] synonym: "2-amino-1-ethanethiol" RELATED [NIST Chemistry WebBook:] synonym: "mercaptamine" RELATED INN [ChEBI:] synonym: "MEA" RELATED [ChemIDplus:] synonym: "beta-aminoethylthiol" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptaminum" RELATED INN [ChEBI:] synonym: "mercaptamina" RELATED INN [ChEBI:] synonym: "beta-MEA" RELATED [NIST Chemistry WebBook:] synonym: "2-AMINO-ETHANETHIOL" RELATED [PDBeChem:] synonym: "beta-Mercaptoethylamine" RELATED [KEGG COMPOUND:] synonym: "Cysteamine" EXACT [KEGG COMPOUND:] synonym: "beta-Aminoethanethiol" RELATED [KEGG COMPOUND:] synonym: "2-Aminoethanethiol" RELATED [KEGG COMPOUND:] synonym: "Thioethanolamine" RELATED [KEGG COMPOUND:] synonym: "beta-mercaptoethylamine" RELATED [ChEBI:] synonym: "2-aminoethanethiol" RELATED [ChEBI:] synonym: "beta-aminoethanethiol" RELATED [ChEBI:] synonym: "C2H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60-23-1 "CAS Registry Number" xref: Wikipedia:Cysteamine "Wikipedia" xref: Beilstein:635649 "Beilstein Registry Number" xref: KEGG DRUG:D03634 "KEGG DRUG" xref: DrugBank:DB00847 "DrugBank" xref: Gmelin:25385 "Gmelin Registry Number" xref: ChEMBL:121036 "ChEMBL COMPOUND" xref: PDBeChem:DHL "PDBeChem" xref: KEGG COMPOUND:60-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C01678 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-23-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:15862 relationship: is_conjugate_base_of CHEBI:58029 is_a: CHEBI:29256 [Term] id: CHEBI:17853 name: S-acetylcysteamine alt_id: CHEBI:8942 alt_id: CHEBI:12740 alt_id: CHEBI:22031 def: "A thioester that has formula C4H9NOS." [] synonym: "S-(2-aminoethyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Acetylthioethanolamine" RELATED [KEGG COMPOUND:] synonym: "C4H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1743121 "Beilstein Registry Number" xref: ChEMBL:764223 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03537 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17141 is_a: CHEBI:51277 relationship: is_conjugate_base_of CHEBI:58295 [Term] id: CHEBI:47908 name: alkanethiol alt_id: CHEBI:2585 alt_id: CHEBI:13812 alt_id: CHEBI:22328 def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." [] synonym: "alkanethiols" RELATED [ChEBI:] synonym: "Alkyl thiol" RELATED [KEGG COMPOUND:] synonym: "alkyl thiol" RELATED [UniProt:] synonym: "alkyl thiols" RELATED [ChEBI:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00812 "KEGG COMPOUND" is_a: CHEBI:29256 [Term] id: CHEBI:46599 name: (2S)-2-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}propane-1-thiol is_a: CHEBI:38338 is_a: CHEBI:47908 [Term] id: CHEBI:41218 name: mercaptoethanol alt_id: CHEBI:6766 alt_id: CHEBI:41215 def: "An alkanethiol that has formula C2H6OS." [] synonym: "2-sulfanylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-mercaptoethanol" RELATED [ChEBI:] synonym: "Mercaptoethanol" EXACT [KEGG COMPOUND:] synonym: "Thioglycol" RELATED [KEGG COMPOUND:] synonym: "2-Mercaptoethanol" RELATED [KEGG COMPOUND:] synonym: "BETA-MERCAPTOETHANOL" RELATED [PDBeChem:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:524815 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00928 "KEGG COMPOUND" xref: KEGG COMPOUND:60-24-2 "CAS Registry Number" xref: Gmelin:1368 "Gmelin Registry Number" xref: NIST Chemistry WebBook:60-24-2 "CAS Registry Number" xref: ChemIDplus:60-24-2 "CAS Registry Number" xref: Beilstein:773648 "Beilstein Registry Number" xref: PDBeChem:BME "PDBeChem" is_a: CHEBI:15734 is_a: CHEBI:47908 [Term] id: CHEBI:63861 name: 2-methylthioethanol def: "A primary alcohol that is the S-methyl derivative of mercaptoethanol." [] synonym: "2-(methylsulfanyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylmercaptoethanol" RELATED [NIST Chemistry WebBook:] synonym: "S-Methylmercaptoethanol" RELATED [NIST Chemistry WebBook:] synonym: "Methyl 2-hydroxyethyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "Methylthioethanol" RELATED [ChemIDplus:] synonym: "beta-(methylthio)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxyethyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylmercaptoethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "1-Hydroxy-2-(methylthio)-ethane" RELATED [NIST Chemistry WebBook:] synonym: "2-(Methylthio)ethanol" RELATED [ChemIDplus:] synonym: "Hydroxyethyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "C3H8OS" RELATED FORMULA [ChEBI:] synonym: "CSCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBBPRCNXBQTYLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5271-38-5 "CAS Registry Number" xref: Reaxys:1731081 "Reaxys Registry Number" xref: NIST Chemistry WebBook:5271-38-5 "CAS Registry Number" xref: ChEMBL:133366 "ChEMBL COMPOUND" is_a: CHEBI:22327 relationship: has_functional_parent CHEBI:41218 is_a: CHEBI:15734 [Term] id: CHEBI:16007 name: methanethiol alt_id: CHEBI:14586 alt_id: CHEBI:6814 alt_id: CHEBI:25225 def: "An alkanethiol that has formula CH4S." [] synonym: "Methylmercaptan" RELATED [KEGG COMPOUND:] synonym: "Methanethiol" EXACT [KEGG COMPOUND:] synonym: "CH4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4S/c1-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00409 "KEGG COMPOUND" xref: KEGG COMPOUND:74-93-1 "CAS Registry Number" xref: ChEBI:c0238 "UM-BBD compID" is_a: CHEBI:47908 [Term] id: CHEBI:48563 name: methylsulfanyl group synonym: "methylthio group" RELATED [ChEBI:] synonym: "methylsulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methylthio" RELATED [IUPAC:] synonym: "CH3-S-" RELATED [IUPAC:] synonym: "CH3S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16007 is_a: CHEBI:33456 [Term] id: CHEBI:9566 name: thioridazine def: "A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position." [] synonym: "Malloryl" RELATED BRAND_NAME [IUPHAR:] synonym: "Thioridazin" RELATED [DrugBank:] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Mallorol" RELATED BRAND_NAME [DrugBank:] synonym: "thioridazine" RELATED INN [ChemIDplus:] synonym: "thioridazinum" RELATED INN [ChemIDplus:] synonym: "Mellaril-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "tioridazina" RELATED INN [ChemIDplus:] synonym: "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine" RELATED [IUPHAR:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellerets" RELATED BRAND_NAME [IUPHAR:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax" RELATED BRAND_NAME [DrugBank:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C21H26N2S2" RELATED FORMULA [KEGG DRUG:] synonym: "CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLBQZWRITKRQQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:94457 "Beilstein Registry Number" xref: KEGG DRUG:D00373 "KEGG DRUG" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:50-52-2 "CAS Registry Number" xref: Wikipedia:Thioridazine "Wikipedia" xref: DrugBank:DB00679 "DrugBank" xref: ChEMBL:105970 "ChEMBL COMPOUND" relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 is_a: CHEBI:38093 is_a: CHEBI:26151 relationship: has_part CHEBI:48563 [Term] id: CHEBI:8473 name: propane-1-thiol def: "An alkanethiol that has formula C3H8S." [] synonym: "Propanethiol" RELATED [KEGG COMPOUND:] synonym: "Thiopropyl alcohol" RELATED [ChemIDplus:] synonym: "n-Thiopropyl alcohol" RELATED [ChemIDplus:] synonym: "Propane-1-thiol" EXACT [KEGG COMPOUND:] synonym: "1-Mercaptopropane" RELATED [ChemIDplus:] synonym: "1-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "1-Propylmercaptan" RELATED [ChemIDplus:] synonym: "Propylthiol" RELATED [ChemIDplus:] synonym: "n-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "Propyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "n-Propylthiol" RELATED [ChemIDplus:] synonym: "propane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Propylmercaptan" RELATED [ChemIDplus:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:107-03-9 "CAS Registry Number" xref: ChemIDplus:107-03-9 "CAS Registry Number" xref: Beilstein:1696860 "Beilstein Registry Number" xref: KEGG COMPOUND:C08390 "KEGG COMPOUND" is_a: CHEBI:47908 [Term] id: CHEBI:8474 name: propane-2-thiol def: "An alkanethiol that has formula C3H8S." [] synonym: "Isopropyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "2-Propanethiol" RELATED [KEGG COMPOUND:] synonym: "1-Methylethanethiol" RELATED [ChemIDplus:] synonym: "2-Propanethiol" RELATED [ChemIDplus:] synonym: "Isopropylmercaptan" RELATED [ChemIDplus:] synonym: "Isopropylthiol" RELATED [ChemIDplus:] synonym: "2-Mercaptopropane" RELATED [ChemIDplus:] synonym: "Propane-2-thiol" EXACT [KEGG COMPOUND:] synonym: "propane-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propylmercaptan" RELATED [ChemIDplus:] synonym: "Isopropanethiol" RELATED [ChemIDplus:] synonym: "Isopropyl mercaptan" RELATED [ChemIDplus:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-33-2 "CAS Registry Number" xref: Beilstein:605260 "Beilstein Registry Number" xref: ChEMBL:1337727 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08391 "KEGG COMPOUND" xref: KEGG COMPOUND:75-33-2 "CAS Registry Number" is_a: CHEBI:47908 [Term] id: CHEBI:38625 name: 2-(ethylsulfanyl)ethanethiol def: "An alkanethiol that has formula C4H10S2." [] synonym: "2-ethylthioethanethiol" RELATED [ChemIDplus:] synonym: "2-(ethylthio)ethanethiol" RELATED [ChemIDplus:] synonym: "2-(ethylsulfanyl)ethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10S2" RELATED FORMULA [ChEBI:] synonym: "CCSCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYQVQZXLTJHEKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26750-44-7 "CAS Registry Number" xref: Beilstein:1731374 "Beilstein Registry Number" is_a: CHEBI:47908 is_a: CHEBI:22327 [Term] id: CHEBI:38624 name: demeton-S-methyl def: "An organothiophosphate insecticide that has formula C6H15O3PS2." [] synonym: "phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "DSM" RELATED [NIST Chemistry WebBook:] synonym: "O,O-dimethyl S-ethylmercaptoethyl thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "C6H15O3PS2" RELATED FORMULA [ChEBI:] synonym: "CCSCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEBQKRLKWNIYKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:919-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:919-86-8 "CAS Registry Number" xref: Beilstein:1707311 "Beilstein Registry Number" xref: ChEMBL:1339376 "ChEMBL COMPOUND" relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38625 [Term] id: CHEBI:38962 name: thiometon def: "An organothiophosphate insecticide that has formula C6H15O2PS3." [] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "M 81" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "Ekatin" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C6H15O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCSCCSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OPASCBHCTNRLRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:640-15-3 "CAS Registry Number" xref: ChemIDplus:640-15-3 "CAS Registry Number" xref: Beilstein:1707379 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38625 [Term] id: CHEBI:38829 name: (ethylsulfanyl)methanethiol def: "An alkanethiol that has formula C3H8S2." [] synonym: "(ethylsulfanyl)methanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "formaldehyde ethyl dithiohemiacetal" RELATED [ChEBI:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] synonym: "CCSCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQFYSHDLYCPRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1731145 "Beilstein Registry Number" is_a: CHEBI:22327 is_a: CHEBI:47908 [Term] id: CHEBI:38764 name: phorate def: "An organothiophosphate insecticide that has formula C7H17O2PS3." [] synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" RELATED [ChemIDplus:] synonym: "Thimet" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" RELATED [ChemIDplus:] synonym: "C7H17O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BULVZWIRKLYCBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:298-02-2 "CAS Registry Number" xref: ChEMBL:583893 "ChEMBL COMPOUND" xref: Beilstein:1708517 "Beilstein Registry Number" xref: ChemIDplus:298-02-2 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38829 [Term] id: CHEBI:3380 name: captopril def: "A sulfur-containing carboxylic acid with a pyrrolidine substituent at C-1. Used as anti-hypertensive ACE inhibitor drug." [] synonym: "captoprilum" RELATED INN [ChemIDplus:] synonym: "Tenosbon" RELATED BRAND_NAME [DrugBank:] synonym: "Tensoprel" RELATED BRAND_NAME [DrugBank:] synonym: "L-Captopril" RELATED [DrugBank:] synonym: "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Captopryl" RELATED [DrugBank:] synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "captopril" RELATED INN [ChemIDplus:] synonym: "Acepress" RELATED BRAND_NAME [DrugBank:] synonym: "Captolane" RELATED BRAND_NAME [DrugBank:] synonym: "Captoril" RELATED BRAND_NAME [DrugBank:] synonym: "Cesplon" RELATED BRAND_NAME [DrugBank:] synonym: "Garranil" RELATED BRAND_NAME [DrugBank:] synonym: "Lopirin" RELATED BRAND_NAME [DrugBank:] synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "Dilabar" RELATED BRAND_NAME [DrugBank:] synonym: "Hypertil" RELATED BRAND_NAME [DrugBank:] synonym: "CP" RELATED [ChEBI:] synonym: "Tensobon" RELATED BRAND_NAME [DrugBank:] synonym: "Apopril" RELATED BRAND_NAME [DrugBank:] synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "Capoten" RELATED BRAND_NAME [DrugBank:] synonym: "C9H15NO3S" RELATED FORMULA [KEGG DRUG:] synonym: "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00251 "KEGG DRUG" xref: ChemIDplus:62571-86-2 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: ChEMBL:544750 "ChEMBL COMPOUND" xref: DrugBank:DB01197 "DrugBank" xref: Beilstein:477887 "Beilstein Registry Number" xref: Patent:US4046889 "Patent" xref: Patent:US4105776 "Patent" xref: Wikipedia:Captopril "Wikipedia" xref: KEGG DRUG:62571-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:62571-86-2 "CAS Registry Number" relationship: has_role CHEBI:35457 is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46766 is_a: CHEBI:47908 relationship: has_role CHEBI:35674 [Term] id: CHEBI:53236 name: captopril disulfide def: "A dimer of captopril in which the two units are linked by a disulfide bond." [] synonym: "SQ 14,551" RELATED [ChemIDplus:] synonym: "1,1'-(dithiobis(2-methyl-1-oxo-3,1-propanediyl))bis-(S-(R*,R*))-L-Proline" RELATED [ChemIDplus:] synonym: "captopril disulphide" RELATED [ChEBI:] synonym: "(2S)-1-[(2S)-3-({3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CP-S-S-CP" RELATED [ChEBI:] synonym: "CPS-SCP" RELATED [ChEBI:] synonym: "C18H28N2O6S2" RELATED FORMULA [ChEBI:] synonym: "CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWKRXBCJAUKDCI-KRCVMZOZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64806-05-9 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: Beilstein:4030464 "Beilstein Registry Number" is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:3380 [Term] id: CHEBI:23853 name: dithiol synonym: "dithiols" RELATED [ChEBI:] is_a: CHEBI:29256 [Term] id: CHEBI:34363 name: biphenyl-4,4'-dithiol def: "A dithiol that has formula C12H10S2." [] synonym: "(1,1'-biphenyl)-4,4'-dithiol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4,4'-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dimercaptobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-Thiobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-Biphenyldithiol" RELATED [KEGG COMPOUND:] synonym: "C12H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sc1ccc(cc1)-c1ccc(S)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPKUXAKHIINGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:C14569 "KEGG COMPOUND" is_a: CHEBI:23853 is_a: CHEBI:22888 [Term] id: CHEBI:32670 name: iminodimethanethiol def: "A dithiol that has formula C2H7NS2." [] synonym: "di(thiomethyl)amine" RELATED [ChEBI:] synonym: "HS-CH2-NH-CH2-SH" RELATED [ChEBI:] synonym: "iminodimethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7NS2" RELATED FORMULA [ChEBI:] synonym: "SCNCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23853 [Term] id: CHEBI:888 name: 2,3-disulfanylpropane-1-sulfonic acid def: "A dithiol that has formula C3H8O3S3." [] synonym: "2,3-Dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-disulfanylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dimercaptopropan-1-sulfonsaeure" RELATED [ChemIDplus:] synonym: "(+-)-2,3-dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "DMPS" RELATED [KEGG COMPOUND:] synonym: "DL-2,3-Dimercaptopropane-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-Dimercaptopropane-1-sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C3H8O3S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)CC(S)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSRWOIZZXQAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10922 "KEGG COMPOUND" xref: Beilstein:1763751 "Beilstein Registry Number" xref: ChemIDplus:74-61-3 "CAS Registry Number" xref: KEGG COMPOUND:74-61-3 "CAS Registry Number" xref: ChEMBL:1147718 "ChEMBL COMPOUND" is_a: CHEBI:47901 is_a: CHEBI:23853 [Term] id: CHEBI:44864 name: propane-1,3-dithiol def: "A dithiol that has formula C3H8S2." [] synonym: "1,3-propanedimercaptan" RELATED [ChemIDplus:] synonym: "trimethylenedithioglycol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenedithiol" RELATED [NIST Chemistry WebBook:] synonym: "dithiotrimethyleneglycol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylene dimercaptan" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,3-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-PROPANEDITHIOL" RELATED [PDBeChem:] synonym: "1,3-dimercaptopropane" RELATED [ChemIDplus:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] synonym: "SCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PDT "PDBeChem" xref: NIST Chemistry WebBook:109-80-8 "CAS Registry Number" xref: ChemIDplus:1071197 "Beilstein Registry Number" is_a: CHEBI:23853 [Term] id: CHEBI:17694 name: dihydrolipoamide alt_id: CHEBI:14153 alt_id: CHEBI:23749 alt_id: CHEBI:4568 def: "A dithiol that has formula C8H17NOS2." [] synonym: "6,8-dimercaptooctanamide" RELATED [ChemIDplus:] synonym: "6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrolipoamide" EXACT [UniProt:] synonym: "Dihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctamide" RELATED [KEGG COMPOUND:] synonym: "C8H17NOS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:675797 "Gmelin Registry Number" xref: Beilstein:1763332 "Beilstein Registry Number" xref: ChemIDplus:3884-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C00579 "KEGG COMPOUND" xref: KEGG COMPOUND:3884-47-7 "CAS Registry Number" is_a: CHEBI:23853 is_a: CHEBI:29347 [Term] id: CHEBI:43711 name: (R)-dihydrolipoamide def: "A dihydrolipoamide that has formula C8H17NOS2." [] synonym: "(6R)-6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-DIMERCAPTO-OCTANOIC ACID AMIDE" RELATED [PDBeChem:] synonym: "C8H17NOS2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYUGYAKYZETRF-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LPM "PDBeChem" is_a: CHEBI:17694 [Term] id: CHEBI:23750 name: S-substituted dihydrolipoamide def: "A monocarboxylic acid amide consisting of dihydrolipoamide carrying substituents on at least one of the sulfanyl groups." [] synonym: "S-substituted dihydrolipoamides" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17694 is_a: CHEBI:29347 [Term] id: CHEBI:17577 name: S(8)-(2-methylpropanoyl)dihydrolipoamide alt_id: CHEBI:8930 alt_id: CHEBI:12733 alt_id: CHEBI:22013 def: "A S-substituted dihydrolipoamide that has formula C12H23NO2S2." [] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-Methylpropionyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(2-Methylpropanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C12H23NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=UEFURMXXHJCLJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04424 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:16807 name: S(6)-acetyldihydrolipoamide alt_id: CHEBI:8940 alt_id: CHEBI:22029 alt_id: CHEBI:12738 def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." [] synonym: "S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-acetyldihydrolipoamide" RELATED [UniProt:] synonym: "C10H19NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SC(CCS)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01136 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:28391 name: S(8)-glutaryldihydrolipoamide alt_id: CHEBI:8958 alt_id: CHEBI:22047 def: "A S-substituted dihydrolipoamide that has formula C13H23NO4S2." [] synonym: "5-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Glutaryldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C13H23NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWTIHZUSTBSVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06157 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:22058 name: S-(methylbutanoyl)dihydrolipoamide synonym: "C13H25NO2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23750 [Term] id: CHEBI:28692 name: S(8)-(2-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:8929 alt_id: CHEBI:22012 def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." [] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFNCWFSSEGPJNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05118 "KEGG COMPOUND" is_a: CHEBI:22058 [Term] id: CHEBI:27462 name: S(8)-(3-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:8931 alt_id: CHEBI:22014 def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." [] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(3-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUSXGCRMMQDBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05119 "KEGG COMPOUND" is_a: CHEBI:22058 [Term] id: CHEBI:17432 name: S(8)-succinyldihydrolipoamide alt_id: CHEBI:8971 alt_id: CHEBI:22073 alt_id: CHEBI:12751 def: "A S-substituted dihydrolipoamide that has formula C12H21NO4S2." [] synonym: "4-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Succinyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-succinyldihydrolipoamide" RELATED [UniProt:] synonym: "C12H21NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWKBJWYJJBQOAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01169 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:50622 name: S(8)-aminomethyldihydrolipoamide def: "A S-substituted dihydrolipoamide that has formula C9H20N2OS2." [] synonym: "8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N2OS2" RELATED FORMULA [ChEBI:] synonym: "NCSCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KALYVIJGKPJBQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23750 [Term] id: CHEBI:50623 name: S(8)-acetyldihydrolipoamide def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." [] synonym: "8-S-acetyldihydrolipoamide" RELATED [ChEBI:] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO2S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCOTNFMLYTGPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23750 [Term] id: CHEBI:17919 name: 3-mercapto-2-mercaptomethylpropanoic acid alt_id: CHEBI:11846 alt_id: CHEBI:1571 alt_id: CHEBI:20101 def: "A sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons." [] synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercapto-2-mercaptomethylpropanoic acid" EXACT [UniProt:] synonym: "3-Mercapto-2-mercaptomethylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(CS)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04371 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:58322 is_a: CHEBI:23853 is_a: CHEBI:33576 [Term] id: CHEBI:63623 name: succimer alt_id: CHEBI:9303 def: "A sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning." [] synonym: "succimero" RELATED INN [ChemIDplus:] synonym: "(2R,3S)-2,3-disulfanylsuccinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimercaptosuccinic acid" RELATED [DrugBank:] synonym: "succimerum" RELATED INN [ChemIDplus:] synonym: "succimer" RELATED INN [KEGG DRUG:] synonym: "(R*,S*)-2,3-Dimercaptobutanedioic acid" RELATED [ChemIDplus:] synonym: "meso-Dimercaptosuccinic acid" RELATED [KEGG DRUG:] synonym: "DMSA" RELATED [DrugBank:] synonym: "meso-2,3-Dimercaptobernsteinsaeure" RELATED [ChEBI:] synonym: "meso-2,3-Dimercaptosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O4S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H](S)[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTRVOBWPAIOHC-XIXRPRMCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775024 "ChEMBL COMPOUND" xref: Reaxys:1725150 "Reaxys Registry Number" xref: Wikipedia:Succimer "Wikipedia" xref: CiteXplore:21112928 "PubMed citation" xref: KEGG DRUG:D00572 "KEGG DRUG" xref: CiteXplore:19123743 "PubMed citation" xref: ChemIDplus:1725150 "Beilstein Registry Number" xref: ChemIDplus:304-55-2 "CAS Registry Number" xref: CiteXplore:22234625 "PubMed citation" xref: DrugBank:DB00566 "DrugBank" xref: KEGG COMPOUND:C07598 "KEGG COMPOUND" xref: KEGG COMPOUND:304-55-2 "CAS Registry Number" is_a: CHEBI:35692 is_a: CHEBI:23853 is_a: CHEBI:33576 relationship: has_role CHEBI:38161 [Term] id: CHEBI:64198 name: dimercaprol def: "A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury." [] synonym: "2,3-disulfanylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dithiopropanol" RELATED [ChemIDplus:] synonym: "dithioglycerol" RELATED [ChemIDplus:] synonym: "1,2-dimercapto-3-propanol" RELATED [ChemIDplus:] synonym: "2,3-dimercapto-1-propanol" RELATED [ChemIDplus:] synonym: "dimercaprol" RELATED INN [ChemIDplus:] synonym: "alpha,beta-dithioglycerol" RELATED [ChemIDplus:] synonym: "British antilewisite" RELATED [ChemIDplus:] synonym: "3-hydroxy-1,2-propanedithiol" RELATED [ChemIDplus:] synonym: "sulfactin" RELATED [ChemIDplus:] synonym: "1,2-dithioglycerol" RELATED [ChemIDplus:] synonym: "2,3-dimercaptol-1-propanol" RELATED [ChemIDplus:] synonym: "BAL" RELATED [ChemIDplus:] synonym: "dimercaprolum" RELATED INN [ChemIDplus:] synonym: "British anti-Lewisite" RELATED [DrugBank:] synonym: "2,3-mercaptopropan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "dimercaptopropanol" RELATED [ChemIDplus:] synonym: "2,3-dimercaptopropanol" RELATED [ChemIDplus:] synonym: "dithioglycerine" RELATED [NIST Chemistry WebBook:] synonym: "C3H8OS2" RELATED FORMULA [ChEBI:] synonym: "OCC(S)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2402665 "Patent" xref: ChEMBL:554382 "ChEMBL COMPOUND" xref: Reaxys:1732058 "Reaxys Registry Number" xref: ChemIDplus:59-52-9 "CAS Registry Number" xref: KEGG COMPOUND:C02924 "KEGG COMPOUND" xref: KEGG COMPOUND:59-52-9 "CAS Registry Number" xref: CiteXplore:21803782 "PubMed citation" xref: DrugBank:DB06782 "DrugBank" xref: NIST Chemistry WebBook:59-52-9 "CAS Registry Number" xref: CiteXplore:14882450 "PubMed citation" xref: CiteXplore:12605205 "PubMed citation" xref: CiteXplore:9292286 "PubMed citation" xref: Wikipedia:Dimercaprol "Wikipedia" xref: KEGG DRUG:D00167 "KEGG DRUG" xref: CiteXplore:21006485 "PubMed citation" is_a: CHEBI:23853 is_a: CHEBI:15734 relationship: has_role CHEBI:38161 [Term] id: CHEBI:37858 name: sulfenic acid def: "A sulfur oxoacid that has formula H2OS." [] synonym: "sulfanol" EXACT IUPAC_NAME [IUPAC:] synonym: "[SH(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfensaeure" RELATED [ChEBI:] synonym: "HSOH" RELATED [IUPAC:] synonym: "sulfenic acid" EXACT [IUPAC:] synonym: "sulphenic acid" RELATED [ChEBI:] synonym: "H2OS" RELATED FORMULA [ChEBI:] synonym: "[H]OS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2OS/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:672 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:16136 is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:37859 [Term] id: CHEBI:51333 name: sulfenic acid derivative synonym: "sulfenic acid derivative" EXACT [ChEBI:] synonym: "derivatives of sulfenic acid" RELATED [ChEBI:] synonym: "sulfenic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 relationship: has_functional_parent CHEBI:37858 [Term] id: CHEBI:51334 name: SO-thioperoxol alt_id: CHEBI:37860 alt_id: CHEBI:51332 def: "Organic derivatives of sulfenic acid in which the sulfeno group is linked directly to carbon." [] synonym: "SO-thioperoxols" RELATED [ChEBI:] synonym: "SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenic acids" RELATED [IUPAC:] synonym: "organosulfenic acids" RELATED [ChEBI:] synonym: "HOSR" RELATED FORMULA [ChEBI:] synonym: "OS[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:37864 is_a: CHEBI:51333 [Term] id: CHEBI:37866 name: phenylsulfanol def: "A SO-thioperoxol that has formula C6H6OS." [] synonym: "benzene-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "PhSOH" RELATED [IUPAC:] synonym: "benzenesulfenic acid" RELATED [IUPAC:] synonym: "C6H6OS" RELATED FORMULA [ChEBI:] synonym: "OSc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBADVBNRRHVIAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1927368 "Beilstein Registry Number" xref: NIST Chemistry WebBook:27610-20-4 "CAS Registry Number" xref: ChemIDplus:27610-20-4 "CAS Registry Number" is_a: CHEBI:51334 [Term] id: CHEBI:48272 name: methylsulfanol def: "A SO-thioperoxol that has formula CH4OS." [] synonym: "methanesulfenic acid" RELATED [NIST Chemistry WebBook:] synonym: "methane-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-S-OH" RELATED [IUPAC:] synonym: "S-methyl thiohydroperoxide" RELATED [IUPAC:] synonym: "CH4OS" RELATED FORMULA [ChEBI:] synonym: "CSO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4OS/c1-3-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLGWYKOEXANHJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2035796 "Beilstein Registry Number" xref: NIST Chemistry WebBook:62965-22-4 "CAS Registry Number" xref: ChemIDplus:62965-22-4 "CAS Registry Number" is_a: CHEBI:51334 is_a: CHEBI:64708 [Term] id: CHEBI:30487 name: trihydridosulfur(.) def: "A sulfur hydride that has formula H3S." [] synonym: "lambda(4)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SH3](.)" RELATED [ChEBI:] synonym: "H3S(.)" RELATED [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3S/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPMPBVVOGACAKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217215 "Gmelin Registry Number" is_a: CHEBI:33535 [Term] id: CHEBI:30488 name: sulfonium def: "An onium cation that has formula H3S." [] synonym: "H3S(+)" RELATED [IUPAC:] synonym: "[SH3](+)" RELATED [ChEBI:] synonym: "H3S+" RELATED [NIST Chemistry WebBook:] synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonium" RELATED [ChEBI:] synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S/h1H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:307 "Gmelin Registry Number" xref: ChemIDplus:18155-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:18155-21-0 "CAS Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:16136 is_a: CHEBI:26830 is_a: CHEBI:50313 [Term] id: CHEBI:36945 name: sulfaniumyl group synonym: "sulfaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SH2(+)" RELATED [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30488 is_a: CHEBI:64770 [Term] id: CHEBI:30489 name: trihydridosulfate(1-) def: "A sulfur hydride that has formula H3S." [] synonym: "H3S(-)" RELATED [IUPAC:] synonym: "trihydridosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SH3](-)" RELATED [ChEBI:] synonym: "sulfanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3S/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFIIAJCQFUWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:453999 "Gmelin Registry Number" is_a: CHEBI:33535 [Term] id: CHEBI:29919 name: hydrosulfide def: "A sulfur hydride that has formula HS." [] synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HS anion" RELATED [NIST Chemistry WebBook:] synonym: "hydrosulfide" EXACT [IUPAC:] synonym: "HS(-)" RELATED [IUPAC:] synonym: "hydrogen sulfide" RELATED [UniProt:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S/h1H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15035-72-0 "CAS Registry Number" xref: Gmelin:24766 "Gmelin Registry Number" xref: ChEMBL:407957 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:15035-72-0 "CAS Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:16136 relationship: is_conjugate_acid_of CHEBI:15138 [Term] id: CHEBI:29831 name: sulfido group synonym: "-S(-)" RELATED [IUPAC:] synonym: "sulfido" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29919 is_a: CHEBI:64776 [Term] id: CHEBI:29918 name: sulfanylium def: "A sulfur hydride that has formula HS." [] synonym: "sulfanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HS(+)" RELATED [IUPAC:] synonym: "HS+" RELATED [NIST Chemistry WebBook:] synonym: "hydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSVBMMRCPHEJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33535 [Term] id: CHEBI:30604 name: disulfanide def: "A sulfur hydride that has formula HS2." [] synonym: "disulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSS(-)" RELATED [IUPAC:] synonym: "[HS2](-)" RELATED [ChEBI:] synonym: "HSS anion" RELATED [NIST Chemistry WebBook:] synonym: "HS2" RELATED FORMULA [ChEBI:] synonym: "[H]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:26693-74-3 "CAS Registry Number" xref: Gmelin:81658 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:33114 relationship: is_conjugate_acid_of CHEBI:29396 [Term] id: CHEBI:29838 name: disulfanidyl group synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SS(-)" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30604 is_a: CHEBI:64776 [Term] id: CHEBI:33114 name: disulfane def: "An inorganic disulfide that has formula H2S2." [] synonym: "HSSH" RELATED [IUPAC:] synonym: "dihydrogen disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(hydridosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2" RELATED FORMULA [ChEBI:] synonym: "[H]SS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:763 "Gmelin Registry Number" xref: ChemIDplus:13465-07-1 "CAS Registry Number" xref: NIST Chemistry WebBook:13465-07-1 "CAS Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:30604 is_a: CHEBI:50425 [Term] id: CHEBI:29826 name: disulfanediyl group synonym: "-SS-" RELATED [IUPAC:] synonym: "dithio" RELATED [IUPAC:] synonym: "disulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:33114 is_a: CHEBI:33246 [Term] id: CHEBI:30605 name: disulfanyl group synonym: "disulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SSH" RELATED [IUPAC:] synonym: "HS2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:33114 is_a: CHEBI:33246 [Term] id: CHEBI:37180 name: tetrahydridosulfur def: "A sulfur hydride that has formula H4S." [] synonym: "sulfurane" RELATED [ChEBI:] synonym: "tetrahydridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "lambda(4)-sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "H4S" RELATED FORMULA [ChEBI:] synonym: "[H]S([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4S/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=WNDHBMUTTTWRJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:308 "Gmelin Registry Number" is_a: CHEBI:33535 is_a: CHEBI:37176 [Term] id: CHEBI:30609 name: trisulfanide def: "A sulfur hydride that has formula HS3." [] synonym: "trisulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[HS3](-)" RELATED [ChEBI:] synonym: "HSSS(-)" RELATED [IUPAC:] synonym: "HS3" RELATED FORMULA [ChEBI:] synonym: "[H]SS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S3/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:558248 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:50365 relationship: is_conjugate_acid_of CHEBI:29398 [Term] id: CHEBI:30610 name: tetrasulfanide def: "A sulfur hydride that has formula HS4." [] synonym: "[HS4](-)" RELATED [ChEBI:] synonym: "HSSSS(-)" RELATED [IUPAC:] synonym: "tetrasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS4" RELATED FORMULA [ChEBI:] synonym: "[H]SSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:558420 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:50364 relationship: is_conjugate_acid_of CHEBI:29403 [Term] id: CHEBI:50364 name: tetrasulfane def: "A sulfur hydride that has formula H2S4." [] synonym: "tetrasulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen tetrasulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S4" RELATED FORMULA [ChEBI:] synonym: "[H]SSSS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184498 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:30610 [Term] id: CHEBI:30607 name: tetrasulfanyl group synonym: "-SSSSH" RELATED [IUPAC:] synonym: "tetrasulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50364 is_a: CHEBI:33246 [Term] id: CHEBI:29836 name: tetrasulfanediyl group synonym: "tetrasulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SSSS-" RELATED [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50364 is_a: CHEBI:33246 [Term] id: CHEBI:50365 name: trisulfane def: "A sulfur hydride that has formula H2S3." [] synonym: "trisulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen trisulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S3" RELATED FORMULA [ChEBI:] synonym: "[H]SSS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S3/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3903006 "Beilstein Registry Number" xref: Gmelin:25473 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:30609 [Term] id: CHEBI:30606 name: trisulfanyl group synonym: "trisulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SSSH" RELATED [IUPAC:] synonym: "HS3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50365 is_a: CHEBI:33246 [Term] id: CHEBI:29834 name: trisulfanediyl group synonym: "trisulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SSS-" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50365 is_a: CHEBI:33246 [Term] id: CHEBI:30611 name: pentasulfanide def: "A sulfur hydride that has formula HS5." [] synonym: "[HS5](-)" RELATED [ChEBI:] synonym: "pentasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSSSSS(-)" RELATED [IUPAC:] synonym: "HS5" RELATED FORMULA [ChEBI:] synonym: "[H]SSSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:558768 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:50374 relationship: is_conjugate_acid_of CHEBI:45147 [Term] id: CHEBI:50374 name: pentasulfane def: "A sulfur hydride that has formula H2S5." [] synonym: "pentasulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "Diwasserstoffpentasulfid" RELATED [ChEBI:] synonym: "dihydrogen pentasulfide" RELATED [IUPAC:] synonym: "H2S5" RELATED FORMULA [ChEBI:] synonym: "[H]SSSSS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3660341 "Beilstein Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:30611 [Term] id: CHEBI:30608 name: pentasulfanyl group synonym: "-SSSSSH" RELATED [IUPAC:] synonym: "pentasulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50374 is_a: CHEBI:33246 [Term] id: CHEBI:36903 name: selenium hydride synonym: "selenium hydride" EXACT [ChEBI:] synonym: "hydrides of selenium" RELATED [ChEBI:] synonym: "selenium hydrides" RELATED [ChEBI:] is_a: CHEBI:36902 is_a: CHEBI:26628 [Term] id: CHEBI:16503 name: selane alt_id: CHEBI:24638 alt_id: CHEBI:47675 alt_id: CHEBI:9089 def: "A selenium hydride that has formula H2Se." [] synonym: "selane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeH2]" RELATED [IUPAC:] synonym: "hydroselenic acid" RELATED [UM-BBD:] synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se" RELATED [IUPAC:] synonym: "hydrogen selenide" RELATED [UniProt:] synonym: "Hydrogen selenide" RELATED [KEGG COMPOUND:] synonym: "H2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][Se][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Se/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7783-07-5 "CAS Registry Number" xref: ChEBI:c0745 "UM-BBD compID" xref: ChemIDplus:7783-07-5 "CAS Registry Number" xref: KEGG COMPOUND:C01528 "KEGG COMPOUND" is_a: CHEBI:36903 relationship: is_conjugate_acid_of CHEBI:29317 relationship: is_conjugate_base_of CHEBI:30485 is_a: CHEBI:37176 [Term] id: CHEBI:29775 name: selenol group synonym: "selenol" EXACT IUPAC_NAME [IUPAC:] synonym: "selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SeH" RELATED [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16503 is_a: CHEBI:24433 [Term] id: CHEBI:29317 name: selanide def: "A selenium hydride that has formula HSe." [] synonym: "HSe(-)" RELATED [IUPAC:] synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "[Se-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Se/h1H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:773467 "Gmelin Registry Number" is_a: CHEBI:36903 relationship: is_conjugate_base_of CHEBI:16503 [Term] id: CHEBI:30485 name: selenonium def: "A selenium hydride that has formula H3Se." [] synonym: "H3Se(+)" RELATED [IUPAC:] synonym: "selenonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeH3](+)" RELATED [ChEBI:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Se/h1H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:557990 "Gmelin Registry Number" is_a: CHEBI:36903 relationship: is_conjugate_acid_of CHEBI:16503 is_a: CHEBI:50313 [Term] id: CHEBI:30486 name: trihydridoselenate(1-) def: "A selenium hydride that has formula H3Se." [] synonym: "trihydridoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeH3](-)" RELATED [ChEBI:] synonym: "H3Se(-)" RELATED [IUPAC:] synonym: "selanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Se/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAYILYKAWAUVDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36903 [Term] id: CHEBI:30484 name: trihydridoselenium(.) def: "A selenium hydride that has formula H3Se." [] synonym: "[SeH3](.)" RELATED [ChEBI:] synonym: "lambda(4)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se(.)" RELATED [IUPAC:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Se/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRZOLKAWVAVVJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647229 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:29774 name: selanylium def: "A selenium hydride that has formula HSe." [] synonym: "selanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe(+)" RELATED [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "[Se+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HSe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVYQWKJDVCSMKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:277536 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:30603 name: diselanide def: "A selenium hydride that has formula HSe2." [] synonym: "diselanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[HSe2](-)" RELATED [ChEBI:] synonym: "HSeSe(-)" RELATED [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] synonym: "[H][Se][Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Se2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:558109 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:50476 name: diselane def: "A selenium hydride that has formula H2Se2." [] synonym: "H2Se2" RELATED [IUPAC:] synonym: "diselane" EXACT IUPAC_NAME [IUPAC:] synonym: "HSeSeH" RELATED [IUPAC:] synonym: "dihydrogen diselenide" RELATED [IUPAC:] synonym: "bis(hydridoselenium)(Se--Se)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se2" RELATED FORMULA [ChEBI:] synonym: "[H][Se][Se][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Se2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558110 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:30602 name: diselanyl group synonym: "diselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SeSeH" RELATED [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:50476 [Term] id: CHEBI:36649 name: tellurium hydride synonym: "hydrides of tellurium" RELATED [ChEBI:] synonym: "tellurium hydrides" RELATED [ChEBI:] synonym: "tellurium hydride" EXACT [ChEBI:] is_a: CHEBI:33305 is_a: CHEBI:36902 [Term] id: CHEBI:49907 name: tellane alt_id: CHEBI:49906 alt_id: CHEBI:30445 def: "A tellurium hydride that has formula H2Te." [] synonym: "tellane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen telluride" RELATED [NIST Chemistry WebBook:] synonym: "[TeH2]" RELATED [IUPAC:] synonym: "dihydrogen tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED [IUPAC:] synonym: "hydrogen tellanide" RELATED [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:799 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-09-7 "CAS Registry Number" xref: ChemIDplus:7783-09-7 "CAS Registry Number" xref: MolBase:1782 "MolBase" is_a: CHEBI:36649 is_a: CHEBI:37176 [Term] id: CHEBI:30458 name: tellanyl group synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-TeH" RELATED [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 is_a: CHEBI:24433 [Term] id: CHEBI:30455 name: tellanediyl group synonym: "tellanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 is_a: CHEBI:24433 [Term] id: CHEBI:30456 name: tellanylidene group synonym: "=Te" RELATED [IUPAC:] synonym: "tellanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "telluroxo" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 is_a: CHEBI:24433 [Term] id: CHEBI:30460 name: tellanide def: "A tellurium hydride that has formula HTe." [] synonym: "hydrogen(tellanide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeH](-)" RELATED [ChEBI:] synonym: "Tellurium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "HTe(-)" RELATED [IUPAC:] synonym: "tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1407875 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30483 name: trihydridotellurate(1-) def: "A tellurium hydride that has formula H3Te." [] synonym: "tellanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeH3](-)" RELATED [ChEBI:] synonym: "H3Te(-)" RELATED [IUPAC:] synonym: "trihydridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Te/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVMUQQFHKKYKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:30482 name: telluronium def: "A tellurium hydride that has formula H3Te." [] synonym: "telluronium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te(+)" RELATED [IUPAC:] synonym: "tellanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeH3](+)" RELATED [ChEBI:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:30447 name: tellaniumyl group synonym: "-TeH2(+)" RELATED [IUPAC:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30482 is_a: CHEBI:64770 [Term] id: CHEBI:30459 name: tellanylium def: "A tellurium hydride that has formula HTe." [] synonym: "HTe(+)" RELATED [IUPAC:] synonym: "[TeH](+)" RELATED [ChEBI:] synonym: "hydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HTe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJGCOINDZWXYSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1485440 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30457 name: tellanyl def: "A tellurium hydride that has formula HTe." [] synonym: "HTe(.)" RELATED [IUPAC:] synonym: "(TeH)(.)" RELATED [ChEBI:] synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium monohydride" RELATED [NIST Chemistry WebBook:] synonym: "hydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HTe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXBBBXKJACONU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13940-36-8 "CAS Registry Number" xref: Gmelin:122588 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:50478 name: ditellane def: "A tellurium hydride that has formula H2Se2." [] synonym: "HTeTeH" RELATED [IUPAC:] synonym: "ditellane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te2" RELATED [IUPAC:] synonym: "dihydrogen ditellanide" RELATED [IUPAC:] synonym: "bis(hydridotellurium)(Te--Te)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se2" RELATED FORMULA [ChEBI:] synonym: "[H][Te][Te][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239518 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30601 name: ditellanyl group synonym: "-TeTeH" RELATED [IUPAC:] synonym: "ditellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:50478 [Term] id: CHEBI:30600 name: ditellanide def: "A tellurium hydride that has formula HTe2." [] synonym: "[HTe2](-)" RELATED [ChEBI:] synonym: "HTeTe(-)" RELATED [IUPAC:] synonym: "ditellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] synonym: "[TeH][Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:30481 name: trihydridotellurium(.) def: "A tellurium hydride that has formula H3Te." [] synonym: "lambda(4)-tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te(.)" RELATED [IUPAC:] synonym: "[TeH3](.)" RELATED [ChEBI:] synonym: "trihydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Te/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYZKSQXXYHMOMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:50555 name: lambda(4)-tellane def: "A tellurium hydride that has formula H4Te." [] synonym: "lambda(4)-tellane" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4Te/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=BYADSUHJKDFAEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:674128 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30444 name: polane def: "A polonium molecular entity that has formula H2Po." [] synonym: "dihydridopolonium" EXACT IUPAC_NAME [IUPAC:] synonym: "[PoH2]" RELATED [IUPAC:] synonym: "polane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen polonide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Po" RELATED [IUPAC:] synonym: "H2Po" RELATED FORMULA [ChEBI:] synonym: "[H][Po][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFSDTGZOZPQDCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25163 "Gmelin Registry Number" xref: Gmelin:169602 "Gmelin Registry Number" is_a: CHEBI:36917 is_a: CHEBI:36902 is_a: CHEBI:37176 [Term] id: CHEBI:35881 name: pnictogen hydride synonym: "pnictogen hydrides" RELATED [ChEBI:] synonym: "pnictogen hydride" EXACT [ChEBI:] is_a: CHEBI:33302 is_a: CHEBI:33242 [Term] id: CHEBI:35106 name: nitrogen hydride synonym: "nitrogen hydrides" RELATED [ChEBI:] is_a: CHEBI:51143 is_a: CHEBI:35881 [Term] id: CHEBI:29318 name: aminyl def: "A nitrogen hydride that has formula H2N." [] synonym: "azanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NH2(.)" RELATED [IUPAC:] synonym: "dihydridonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "aminyl" EXACT [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFNEOEWAXZRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13770-40-6 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:29338 name: azanylium def: "A nitrogen hydride that has formula H2N." [] synonym: "NH2(+)" RELATED [IUPAC:] synonym: "dihydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "azanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTLMMXDMXKCANI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29340 name: hydridonitrate(2-) def: "A nitrogen hydride that has formula HN." [] synonym: "azanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "imide" RELATED [IUPAC:] synonym: "NH(2-)" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZQYTNGKSBCIOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29344 name: hydridonitrogen(1+) def: "A nitrogen hydride that has formula HN." [] synonym: "azanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(+)" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCELGLLFWPQDDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29339 name: azanediyl (triplet) def: "A nitrogen hydride that has formula HN." [] synonym: "hydridonitrogen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(2.)" RELATED [IUPAC:] synonym: "azanediyl" RELATED [IUPAC:] synonym: "NH" RELATED [NIST Chemistry WebBook:] synonym: "azanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "imidogen" RELATED [NIST Chemistry WebBook:] synonym: "azanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrene" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDCKRJPYJMCOFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:66 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13774-92-0 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:30096 name: diazene def: "A nitrogen hydride that has formula H2N2." [] synonym: "HN=NH" RELATED [IUPAC:] synonym: "Diimide" RELATED [NIST Chemistry WebBook:] synonym: "diazene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "N=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3618-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3618-05-1 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:30103 [Term] id: CHEBI:30106 name: azo group synonym: "azo" RELATED [IUPAC:] synonym: "-N=N-" RELATED [IUPAC:] synonym: "diazene-1,2-diyl" RELATED [IUPAC:] synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30096 is_a: CHEBI:33246 [Term] id: CHEBI:37533 name: azo compound def: "Derivatives of diazene with the general structure R-N=N-R'." [] synonym: "azo compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "azo compounds" RELATED [ChEBI:] is_a: CHEBI:51143 relationship: has_parent_hydride CHEBI:30096 relationship: has_part CHEBI:30106 [Term] id: CHEBI:22682 name: azobenzenes def: "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings." [] synonym: "azobenzenes" EXACT [ChEBI:] is_a: CHEBI:22712 is_a: CHEBI:37533 [Term] id: CHEBI:17903 name: 4-(dimethylamino)azobenzene alt_id: CHEBI:20296 alt_id: CHEBI:11939 alt_id: CHEBI:1771 alt_id: CHEBI:11940 def: "An azobenzene that has formula C14H15N3." [] synonym: "N,N-dimethyl-4-(phenylazo)aniline" RELATED [ChEBI:] synonym: "4-(Phenylazo)-N,N-dimethylaniline" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-(phenyldiazenyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(N,N-Dimethylamino)azobenzene" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-(phenylazo)benzenamine" RELATED [ChEBI:] synonym: "N,N-Dimethyl-4-(phenylazo)benzenamine" RELATED [KEGG COMPOUND:] synonym: "4-(Dimethylamino)azobenzene" EXACT [KEGG COMPOUND:] synonym: "Methyl yellow" RELATED [KEGG COMPOUND:] synonym: "4-(Dimethylamino)phenylazobenzene" RELATED [KEGG COMPOUND:] synonym: "Dimethyl yellow" RELATED [KEGG COMPOUND:] synonym: "C14H15N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCYPECIVGRXBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:719290 "ChEMBL COMPOUND" xref: KEGG COMPOUND:60-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03764 "KEGG COMPOUND" is_a: CHEBI:22682 [Term] id: CHEBI:28585 name: 4-carboxy-4'-sulfoazobenzene alt_id: CHEBI:20326 alt_id: CHEBI:1796 def: "A member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group." [] synonym: "4-[(E)-(4-sulfophenyl)diazenyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-sulfophenylazo)benzoic acid" RELATED [ChEBI:] synonym: "C13H10N2O5S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=IDPOSZGKQSRDFE-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3411412 "Reaxys Registry Number" xref: KEGG COMPOUND:C06673 "KEGG COMPOUND" is_a: CHEBI:26825 relationship: is_conjugate_acid_of CHEBI:63476 is_a: CHEBI:25384 is_a: CHEBI:22682 [Term] id: CHEBI:9334 name: sulfasalazine alt_id: CHEBI:101223 def: "An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position." [] synonym: "4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene" RELATED [ChemIDplus:] synonym: "5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid" RELATED [ChemIDplus:] synonym: "5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid" RELATED [ChemIDplus:] synonym: "Salazosulfapiridina" RELATED INN [ChemIDplus:] synonym: "2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid" RELATED [ChemIDplus:] synonym: "Azulfidine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Salazosulfapyridine" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfasalazine" RELATED INN [ChemIDplus:] synonym: "Sulfasalazine" EXACT [KEGG COMPOUND:] synonym: "Salicylazosulfapyridine" RELATED [KEGG COMPOUND:] synonym: "Salazosulfapyridinum" RELATED INN [ChemIDplus:] synonym: "Sulfasalazinum" RELATED INN [ChemIDplus:] synonym: "Sulfasalazina" RELATED INN [ChemIDplus:] synonym: "2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid" RELATED [ChEMBL:] synonym: "C18H14N4O5S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8132868 "Reaxys Registry Number" xref: Gmelin:2666050 "Gmelin Registry Number" xref: Patent:US2396145 "Patent" xref: CiteXplore:2434548 "PubMed citation" xref: Beilstein:8132868 "Beilstein Registry Number" xref: ChemIDplus:599-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C07316 "KEGG COMPOUND" xref: KEGG DRUG:D00448 "KEGG DRUG" xref: Beilstein:356241 "Beilstein Registry Number" xref: DrugBank:DB00795 "DrugBank" xref: KEGG COMPOUND:599-79-1 "CAS Registry Number" relationship: has_role CHEBI:35475 is_a: CHEBI:35358 is_a: CHEBI:26421 is_a: CHEBI:22682 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:8464 name: prontosil def: "A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position." [] synonym: "4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Prontosil rubrum" RELATED [KEGG COMPOUND:] synonym: "Sulfamidochrysoidine" RELATED [KEGG COMPOUND:] synonym: "p-((2,4-Diaminophenyl)azo)benzenesulphonamide" RELATED [ChemIDplus:] synonym: "Prontosil" EXACT [KEGG COMPOUND:] synonym: "Rubiazol" RELATED [ChemIDplus:] synonym: "C12H13N5O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(c(N)c1)\\N=N\\c1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+" RELATED InChI [ChEBI:] synonym: "InChIKey=ABBQGOCHXSPKHJ-WUKNDPDISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07573 "KEGG COMPOUND" xref: ChemIDplus:103-12-8 "CAS Registry Number" xref: Beilstein:757127 "Beilstein Registry Number" xref: ChEMBL:554014 "ChEMBL COMPOUND" xref: KEGG COMPOUND:103-12-8 "CAS Registry Number" is_a: CHEBI:22682 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:233869 name: 4-(phenylazo)aniline def: "Azobenzene substituted at one of the 4-positions by an amino group." [] synonym: "Aniline Yellow" RELATED [ChemIDplus:] synonym: "4-Aminoazobenzene" RELATED [ChemIDplus:] synonym: "4-(Phenylazo)benzenamine" RELATED [ChemIDplus:] synonym: "4-Phenylazo-phenylamine" RELATED [ChEMBL:] synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "AAB" RELATED [ChEBI:] synonym: "4-Amino-1,1'-azobenzene" RELATED [ChemIDplus:] synonym: "p-aminoazobenzene" RELATED [ChemIDplus:] synonym: "C12H11N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=QPQKUYVSJWQSDY-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18844695 "PubMed citation" xref: ChEMBL:7265110 "PubMed citation" xref: ChemIDplus:60-09-3 "CAS Registry Number" is_a: CHEBI:50471 is_a: CHEBI:22682 relationship: has_role CHEBI:37958 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:53616 name: 4,4'-diaminoazobenzene def: "Azobenzene substituted at each of the phenyl 4-positions by an amino group." [] synonym: "4,4'-Azobisbenzenamine" RELATED [ChemIDplus:] synonym: "4,4'-Azodianiline" RELATED [ChemIDplus:] synonym: "p'-Amino-p-aminoazobenzene" RELATED [ChemIDplus:] synonym: "p-Azoaniline" RELATED [ChemIDplus:] synonym: "Disperse Orange 3" RELATED [ChEBI:] synonym: "p-Diaminoazobenzene" RELATED [ChemIDplus:] synonym: "4,4'-(E)-diazene-1,2-diyldianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)\\N=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=KQIKKETXZQDHGE-FOCLMDBBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18844695 "PubMed citation" xref: ChemIDplus:538-41-0 "CAS Registry Number" xref: Beilstein:745553 "Beilstein Registry Number" is_a: CHEBI:50471 is_a: CHEBI:22682 relationship: has_role CHEBI:37958 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:53617 name: 4-(2-hydroxy-5-methylphenylazo)acetanilide def: "An azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group." [] synonym: "N-{4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Acetamido-2'-hydroxy-5'-methylazobenzene" RELATED [ChemIDplus:] synonym: "Disperse Yellow 3" RELATED [ChemIDplus:] synonym: "4'-((6-Hydroxy-m-tolyl)azo)acetanilide" RELATED [ChemIDplus:] synonym: "C15H15N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(cc1)\\N=N\\c1cc(C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOZAFXVEWKXED-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:753492 "Beilstein Registry Number" xref: ChEMBL:1114605 "ChEMBL COMPOUND" xref: ChemIDplus:2832-40-8 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" xref: NIST Chemistry WebBook:2832-40-8 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:22682 relationship: has_role CHEBI:37958 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:58975 name: p-azobenzenesulfonic acid def: "Azobenzene derivative carrying a single sulfonate substituent at the para-position." [] synonym: "4-[(E)-phenyldiazenyl]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Azobenzene-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "4-(2-phenyldiazenyl)-benzenesulfonic acid" RELATED [ChemIDplus:] synonym: "p-(Phenylazo)benzenesulfonic acid" RELATED [ChemIDplus:] synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=AJMNDPOSKIBVGX-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2484-88-0 "CAS Registry Number" xref: ChemIDplus:2484-88-0 "CAS Registry Number" xref: Beilstein:749372 "Beilstein Registry Number" is_a: CHEBI:33555 is_a: CHEBI:22682 relationship: is_conjugate_acid_of CHEBI:58976 [Term] id: CHEBI:190358 name: azobenzene def: "A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds." [] synonym: "Azobisbenzene" RELATED [ChemIDplus:] synonym: "Azofume" RELATED [ChemIDplus:] synonym: "1,2-Diphenyldiazene" RELATED [ChemIDplus:] synonym: "Azobenzol" RELATED [ChemIDplus:] synonym: "Benzofume" RELATED [ChemIDplus:] synonym: "Azodibenzene" RELATED [ChemIDplus:] synonym: "Azobenzide" RELATED [ChemIDplus:] synonym: "Azodibenzeneazofume" RELATED [ChemIDplus:] synonym: "Diazobenzene" RELATED [ChemIDplus:] synonym: "Diphenyldiazene" RELATED [ChemIDplus:] synonym: "Benzeneazobenzene" RELATED [ChemIDplus:] synonym: "Diphenyldiimide" RELATED [ChemIDplus:] synonym: "trans-Azobenzene" RELATED [NIST Chemistry WebBook:] synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,2-diphenyldiazene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:103-33-3 "CAS Registry Number" xref: Beilstein:742609 "Beilstein Registry Number" xref: Gmelin:4376 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-33-3 "CAS Registry Number" is_a: CHEBI:22682 [Term] id: CHEBI:58996 name: (E)-azobenzene def: "The (E)-isomer of azobenzene." [] synonym: "(E)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-azobenzene" RELATED [ChEBI:] synonym: "(E)-azobisbenzene" RELATED [ChEBI:] synonym: "(E)-azobenzol" RELATED [ChEBI:] synonym: "(E)-azodibenzene" RELATED [ChEBI:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:83610 "Gmelin Registry Number" xref: Beilstein:742610 "Beilstein Registry Number" is_a: CHEBI:190358 [Term] id: CHEBI:58997 name: (Z)-azobenzene def: "The (Z)-isomer of azobenzene." [] synonym: "cis-azobenzene" RELATED [ChEBI:] synonym: "(Z)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-azobisbenzene" RELATED [ChEBI:] synonym: "(Z)-azobenzol" RELATED [ChEBI:] synonym: "(Z)-azodibenzene" RELATED [ChEBI:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\N=N/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-YPKPFQOOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:956888 "Beilstein Registry Number" xref: Gmelin:51292 "Gmelin Registry Number" is_a: CHEBI:190358 [Term] id: CHEBI:63557 name: Disperse Red 1 def: "An azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group." [] synonym: "4-[N-(2-hydroxyethyl)-N-ethylamino]-4'-nitroazobenzene" RELATED [ChEBI:] synonym: "4-[ethyl(2-hydroxyethyl)amino]-4'-nitroazobenzene" RELATED [ChEBI:] synonym: "Disperse Scarlet Zh" RELATED [ChemIDplus:] synonym: "2-(ethyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dispersol Scarlet B" RELATED [ChemIDplus:] synonym: "trans-4-[N-ethyl-N-(2-hydroxyethyl)amino]-4'-nitroazobenzene" RELATED [ChEBI:] synonym: "Acetate Fast Scarlet B" RELATED [ChemIDplus:] synonym: "4-Nitro-4'-(ethyl(2-hydroxyethyl)amino)azobenzene" RELATED [ChemIDplus:] synonym: "Acetoquinone Light Scarlet BLZ" RELATED [ChemIDplus:] synonym: "Acetamine Scarlet B" RELATED [ChemIDplus:] synonym: "Dispersive Ruby Zh" RELATED [ChemIDplus:] synonym: "Disperse Scarlet B" RELATED [ChemIDplus:] synonym: "4-[N-ethyl-N-(beta-hydroxyethyl)]amino-4'-nitroazobenzene" RELATED [ChEBI:] synonym: "Disperse Red Zh" RELATED [ChemIDplus:] synonym: "2-[N-ethyl-4-(4-nitrophenylazo)phenyl-amino]ethanol" RELATED [ChEBI:] synonym: "2-(Ethyl(4-((4-nitrophenyl)azo)phenyl)amino)ethanol" RELATED [ChemIDplus:] synonym: "Dispersol Fast Scarlet B" RELATED [ChemIDplus:] synonym: "C16H18N4O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CCO)c1ccc(cc1)\\N=N\\c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=FOQABOMYTOFLPZ-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2872-52-8 "CAS Registry Number" xref: Reaxys:5353614 "Reaxys Registry Number" xref: CiteXplore:21616561 "PubMed citation" is_a: CHEBI:48959 relationship: has_role CHEBI:37958 is_a: CHEBI:22682 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:64341 name: 2-(4-hydroxyphenylazo)benzoic acid def: "An azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry." [] synonym: "o-(p-hydroxyphenylazo)benzoic acid" RELATED [ChemIDplus:] synonym: "2-(p-hydroxyphenylazo)benzoic acid" RELATED [ChemIDplus:] synonym: "2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID" RELATED [DrugBank:] synonym: "HBABA" RELATED [ChEBI:] synonym: "HABA" RELATED [ChemIDplus:] synonym: "2-(4'-hydroxyphenylazo)benzoic acid" RELATED [ChEBI:] synonym: "2-[(4-hydroxyphenyl)diazenyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\N=N\\c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=DWQOTEPNRWVUDA-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3925116 "PubMed citation" xref: PDBeChem:HAB "PDBeChem" xref: ChemIDplus:1634-82-8 "CAS Registry Number" xref: Reaxys:1842697 "Reaxys Registry Number" xref: DrugBank:DB07880 "DrugBank" xref: Reaxys:1842696 "Reaxys Registry Number" xref: CiteXplore:14715887 "PubMed citation" xref: CiteXplore:19858171 "PubMed citation" is_a: CHEBI:37533 is_a: CHEBI:33853 is_a: CHEBI:25384 relationship: has_role CHEBI:64345 relationship: has_functional_parent CHEBI:190358 [Term] id: CHEBI:60544 name: m-azobenzenesulfonic acid def: "Azobenzene derivative carrying a single sulfonate substituent at the meta-position." [] synonym: "azobenzene-4-sulfonic acid" RELATED [ChEBI:] synonym: "m-(phenylazo)benzenesulfonic acid" RELATED [ChEBI:] synonym: "3-(2-phenyldiazenyl)-benzenesulfonic acid" RELATED [ChEBI:] synonym: "3-[(E)-phenyldiazenyl]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUUWITGRVBOIOF-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" xref: Beilstein:8486127 "Beilstein Registry Number" is_a: CHEBI:22682 is_a: CHEBI:33555 relationship: is_conjugate_acid_of CHEBI:60543 [Term] id: CHEBI:7770 name: olsalazine def: "An azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. It is used as the disodium salt." [] synonym: "5,5'-Azobis(salicylic acid)" RELATED [ChemIDplus:] synonym: "olsalazine" RELATED INN [KEGG DRUG:] synonym: "Olsalazinum" RELATED [ChemIDplus:] synonym: "3,3'-Azobis(6-hydroxybenzoic acid)" RELATED [ChemIDplus:] synonym: "Olsalazina" RELATED [ChemIDplus:] synonym: "3,3'-diazene-1,2-diylbis(6-hydroxybenzoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Olsalazine" EXACT [KEGG COMPOUND:] synonym: "C14H10N2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=QQBDLJCYGRGAKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE278613 "Patent" xref: KEGG COMPOUND:15722-48-2 "CAS Registry Number" xref: DrugBank:DB01250 "DrugBank" xref: Wikipedia:OlsalazinE "Wikipedia" xref: Patent:US1157169 "Patent" xref: ChemIDplus:15722-48-2 "CAS Registry Number" xref: KEGG DRUG:D08295 "KEGG DRUG" xref: Patent:EP36636 "Patent" xref: Reaxys:3218651 "Reaxys Registry Number" xref: Patent:US4528367 "Patent" xref: KEGG COMPOUND:C07323 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:22682 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35475 relationship: has_functional_parent CHEBI:16914 relationship: is_conjugate_acid_of CHEBI:63719 [Term] id: CHEBI:63886 name: Reactive red 120 def: "A bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions." [] synonym: "Reactive red 120 dye" RELATED [ChemIDplus:] synonym: "4,4'-{1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid}" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H30Cl2N14O20S6" RELATED FORMULA [ChEBI:] synonym: "Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,61-62H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSNDJXCFPSPDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11469862 "PubMed citation" xref: Reaxys:8185383 "Reaxys Registry Number" xref: ChemIDplus:61951-82-4 "CAS Registry Number" is_a: CHEBI:48960 is_a: CHEBI:22682 is_a: CHEBI:38168 is_a: CHEBI:38170 is_a: CHEBI:36336 relationship: has_role CHEBI:37958 [Term] id: CHEBI:63947 name: 2,2'-disulfoazobenzene def: "Azobenzene substituted at C-2 of each phenyl group by a sulfo group." [] synonym: "2,2'-(E)-diazene-1,2-diyldibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-disulfonyl azobenzene" RELATED [ChEBI:] synonym: "C12H10N2O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1\\N=N\\c1ccccc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=APPAXLRBULXMAH-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19009358 "PubMed citation" is_a: CHEBI:22682 is_a: CHEBI:33555 relationship: is_conjugate_acid_of CHEBI:63950 [Term] id: CHEBI:34941 name: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid relationship: has_functional_parent CHEBI:18405 is_a: CHEBI:37533 is_a: CHEBI:33555 [Term] id: CHEBI:48959 name: monoazo compound def: "Compounds containing single -N=N- group." [] synonym: "monoazo compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37533 [Term] id: CHEBI:48958 name: 1,1'-azobis(N,N-dimethylformamide) def: "A monoazo compound that has formula C6H12N4O2." [] synonym: "N,N,N',N'-tetramethylazodicarboxamide" RELATED [ChemIDplus:] synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" RELATED [ChemIDplus:] synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus:] synonym: "tetramethyldiazenedicarboxamide" RELATED [ChemIDplus:] synonym: "azodicarboxylic acid bis-dimethylamide" RELATED [ChemIDplus:] synonym: "Diamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazobisformamide" RELATED [ChemIDplus:] synonym: "TMAD" RELATED [ChemIDplus:] synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazoformamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)N=NC(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:913769 "Gmelin Registry Number" xref: ChEMBL:862784 "ChEMBL COMPOUND" xref: ChemIDplus:10465-78-8 "CAS Registry Number" xref: ChemIDplus:1910409 "Beilstein Registry Number" is_a: CHEBI:48959 [Term] id: CHEBI:48963 name: (E)-1,1'-azobis(N,N-dimethylformamide) def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." [] synonym: "(E)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:804816 "ChEMBL COMPOUND" xref: Beilstein:2209800 "Beilstein Registry Number" is_a: CHEBI:48958 [Term] id: CHEBI:48964 name: (Z)-1,1'-azobis(N,N-dimethylformamide) def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." [] synonym: "(Z)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N/C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:883397 "ChEMBL COMPOUND" xref: Beilstein:2414833 "Beilstein Registry Number" is_a: CHEBI:48958 [Term] id: CHEBI:52005 name: dabcyl SE dye def: "A monoazo compound that has formula C19H18N4O4." [] synonym: "1-[(4-{[4-(dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-([4-(Dimethylamino)phenyl]azo)benzoic acid succinimidyl ester" RELATED [ChEBI:] synonym: "C19H18N4O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IBOVDNBDQHYNJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_role CHEBI:51217 is_a: CHEBI:48959 [Term] id: CHEBI:53554 name: 4,4'-azodibenzenearsonic acid def: "The azo compound formed from arsanilic acid." [] synonym: "para-Azobenzenearsonate" RELATED [ChemIDplus:] synonym: "[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Azobenzenearsonate" RELATED [ChemIDplus:] synonym: "Azophenylarsonate" RELATED [ChemIDplus:] synonym: "ABA" RELATED [ChEBI:] synonym: "p-azophenylarsonate" RELATED [ChEBI:] synonym: "p-ABA" RELATED [ChEBI:] synonym: "C12H12As2N2O6" RELATED FORMULA [ChemIDplus:] synonym: "O[As](O)(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRMROGJSNWFKO-FOCLMDBBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:211841 "PubMed citation" xref: Beilstein:3161641 "Beilstein Registry Number" xref: CiteXplore:6448896 "PubMed citation" xref: CiteXplore:6386988 "PubMed citation" xref: CiteXplore:7868912 "PubMed citation" xref: ChemIDplus:7334-23-8 "CAS Registry Number" xref: CiteXplore:6454743 "PubMed citation" is_a: CHEBI:48959 relationship: has_functional_parent CHEBI:49477 is_a: CHEBI:22638 [Term] id: CHEBI:53697 name: tyrosine-4-azobenzenearsonate def: "An L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." [] synonym: "ABA-T" RELATED [ChemIDplus:] synonym: "L-Tyrosine-4-azobenzenearsonate" RELATED [ChemIDplus:] synonym: "p-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:] synonym: "mono(p-azobenzenearsonic acid)tyrosine" RELATED [ChEBI:] synonym: "L-Tyrosine-p-azobenzenearsonate" RELATED [ChemIDplus:] synonym: "Azobenzenarsonate-tyrosine" RELATED [ChemIDplus:] synonym: "Arsanilazotyrosine" RELATED [ChemIDplus:] synonym: "ABA-Tyr" RELATED [ChEBI:] synonym: "3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16AsN3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16AsN3O6/c17-12(15(21)22)7-9-1-6-14(20)13(8-9)19-18-11-4-2-10(3-5-11)16(23,24)25/h1-6,8,12,20H,7,17H2,(H,21,22)(H2,23,24,25)/b19-18+/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTPAIUXEQXVJCO-RUWSDDDDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:53840 "PubMed citation" xref: ChemIDplus:33650-94-1 "CAS Registry Number" xref: CiteXplore:90089 "PubMed citation" is_a: CHEBI:27177 relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:48959 relationship: has_functional_parent CHEBI:49477 [Term] id: CHEBI:53741 name: N-acetyltyrosine-4-azobenzenearsonic acid def: "An L-tyrosine derivative having an Nalpha-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." [] synonym: "mono-azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChEBI:] synonym: "ABA-L-tyrosine" RELATED [ChEBI:] synonym: "Azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChemIDplus:] synonym: "ABA-L-Tyr" RELATED [ChEBI:] synonym: "Aba-nat" RELATED [ChemIDplus:] synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA-Tyr" RELATED [ChEBI:] synonym: "N-acetyltyrosine-4-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:] synonym: "C17H18AsN3O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b21-20+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOEPQBSJSKBHBS-IWKHNONTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39927-13-4 "CAS Registry Number" xref: CiteXplore:1231926 "PubMed citation" xref: CiteXplore:7251169 "PubMed citation" xref: CiteXplore:6448896 "PubMed citation" is_a: CHEBI:48959 is_a: CHEBI:27177 relationship: has_functional_parent CHEBI:49477 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:53747 name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-arsonophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C21H24AsN5O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24AsN5O9/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34,35)36/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H2,34,35,36)/b27-26+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIIZWITWCZNPT-QUNNOBFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6161882 "PubMed citation" xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:48959 is_a: CHEBI:47923 [Term] id: CHEBI:53748 name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc def: "A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "tertiary butyloxycarbonyl hydrazide of 3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "{4-[{5-[(14S)-14-acetamido-2,2-dimethyl-4,7,10,13-tetraoxo-3-oxa-5,6,9,12-tetraazapentadecan-15-yl]-2-hydroxyphenyl}diazenyl]phenyl}arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34AsN7O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/b32-31+/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMTYLWSALBSUDE-IGXVRLBYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6161882 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:35363 is_a: CHEBI:48959 [Term] id: CHEBI:58978 name: 3-(phenyldiazenyl)-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring." [] synonym: "N-acetyl-3-[(E)-phenyldiazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(phenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C21H23N5O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccccc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/b26-25+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXDGNHKDBUFLCE-OTXPQFFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:48959 [Term] id: CHEBI:58979 name: 3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "N-acetyl-3-[(E)-(4-carboxyphenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-YGG" RELATED [ChEBI:] synonym: "C22H23N5O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N5O8/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34)35/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H,34,35)/b27-26+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLGJFVUWWWCPKB-QUNNOBFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:48959 [Term] id: CHEBI:58983 name: 3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "N-acetyl-3-{(E)-[4-(trimethylammonio)phenyl]diazenyl}-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-trimethylaminophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C24H31N6O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSXOJNHPYUBBIS-FQEVSTJZSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:48959 [Term] id: CHEBI:45457 name: 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid def: "A triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens." [] synonym: "5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N8O10S3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(N)nc(Nc2cc(cc3cc(c(\\N=N\\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=LOCFSBZWHQIILX-CYYJNZCTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11469862 "PubMed citation" xref: PDB:1I3U "PDB" is_a: CHEBI:38175 relationship: has_role CHEBI:53000 is_a: CHEBI:38210 relationship: has_role CHEBI:37958 is_a: CHEBI:48959 [Term] id: CHEBI:59605 name: Disperse Blue 124 def: "A mono-azo dye consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other." [] synonym: "2-(ethyl{3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}amino)ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. Disperse Blue 124" RELATED [ChEBI:] synonym: "2-(N-Ethyl-4-((5-nitrothiazol-2-yl)azo)-m-toluidino)ethyl acetate" RELATED [ChEBI:] synonym: "C16H19N5O4S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMAJVAFLGGPIPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15462465 "PubMed citation" xref: ChemIDplus:61951-51-7 "CAS Registry Number" xref: ChemIDplus:15141-18-1 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" is_a: CHEBI:38418 is_a: CHEBI:48959 is_a: CHEBI:32876 relationship: has_role CHEBI:37958 relationship: has_role CHEBI:59174 [Term] id: CHEBI:61710 name: 4-\{[4-(dimethylamino)phenyl]diazenyl\}phenyl-beta-lactoside def: "A glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position." [] synonym: "lac dye" RELATED [ChEBI:] synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:] synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "4-(4-Dimethylaminophenylazo) beta-lactoside" RELATED [ChemIDplus:] synonym: "p-(p-dimethylaminophenylazo)-phenyl-beta-lactoside" RELATED [ChEBI:] synonym: "C26H35N3O11" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H35N3O11/c1-29(2)15-7-3-13(4-8-15)27-28-14-5-9-16(10-6-14)37-25-23(36)21(34)24(18(12-31)39-25)40-26-22(35)20(33)19(32)17(11-30)38-26/h3-10,17-26,30-36H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKTBUSPVTXIOCN-QHIUXXQWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:72012 "Reaxys Registry Number" xref: ChemIDplus:27597-77-9 "CAS Registry Number" xref: CiteXplore:803530 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:48959 relationship: has_role CHEBI:37958 [Term] id: CHEBI:48960 name: bis(azo) compound is_a: CHEBI:37533 [Term] id: CHEBI:30958 name: Sudan I def: "An azo compound that has formula C16H12N2O." [] synonym: "1-Phenylazo-2-naphthol" RELATED [ChemIDplus:] synonym: "1-phenylazo-beta-naphthol" RELATED [ChEBI:] synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Grasal Orange" RELATED [ChemIDplus:] synonym: "benzeneazo-beta-naphthol" RELATED [ChemIDplus:] synonym: "Fast Orange" RELATED [ChemIDplus:] synonym: "Soudan I" RELATED [ChemIDplus:] synonym: "Fast Oil Orange" RELATED [ChemIDplus:] synonym: "Spirit Orange" RELATED [ChemIDplus:] synonym: "1-(Phenylazo)-2-naphthalenol" RELATED [ChemIDplus:] synonym: "C16H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=MRQIXHXHHPWVIL-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:842-07-9 "CAS Registry Number" xref: ChEMBL:920907 "ChEMBL COMPOUND" is_a: CHEBI:37533 relationship: has_functional_parent CHEBI:10432 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53726 name: procion red MX-5B def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position." [] synonym: "Procion Brilliant Red M 5B" RELATED [ChemIDplus:] synonym: "Chemictive Brilliant Red 5B" RELATED [ChemIDplus:] synonym: "Procion Brilliant Red 5BS" RELATED [ChemIDplus:] synonym: "Procion Brilliant Red MX 5B" RELATED [ChemIDplus:] synonym: "disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. Reactive Red 2" RELATED [ChemIDplus:] synonym: "Reactive Brilliant Red 5SKH" RELATED [ChemIDplus:] synonym: "Brilliant Red 5SKH" RELATED [ChemIDplus:] synonym: "C19H10Cl2N6Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Oc1c(\\N=N\\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XWZDJOJCYUSIEY-YOYNBWDYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17804-49-8 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" is_a: CHEBI:37533 relationship: has_role CHEBI:37958 is_a: CHEBI:38168 [Term] id: CHEBI:58963 name: procion orange MX-2R def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-ylamino substituent at the 6-position." [] synonym: "Procion Orange MX2R" RELATED [ChEBI:] synonym: "2-({6-[(4,6-dichloro-1,3,5-triazin-2-yl)(methyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16Cl2N6O10S3" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=XBOVMYYXPJSURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8746515 "Beilstein Registry Number" xref: CiteXplore:9819302 "PubMed citation" xref: ChemIDplus:73816-75-8 "CAS Registry Number" is_a: CHEBI:37533 relationship: has_role CHEBI:37958 is_a: CHEBI:38168 [Term] id: CHEBI:58965 name: procion yellow MX-4R def: "The sodium salt of a azo-substituted pyrazolinone sulfonic acid compound." [] synonym: "disodium 3-chloro-4-{4-[(2-methoxy-5-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}-5-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "procion yellow MX4R" RELATED [ChemIDplus:] synonym: "C.I. Reactive Yellow 14" RELATED [ChemIDplus:] synonym: "C20H19ClN4Na2O11S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].COc1ccc(cc1\\N=N\\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b23-22+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MDNHFVJYEPHAAQ-VPMNAVQSSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:9819302 "PubMed citation" xref: ChemIDplus:18976-74-4 "CAS Registry Number" is_a: CHEBI:26410 is_a: CHEBI:37533 relationship: has_role CHEBI:37958 [Term] id: CHEBI:30105 name: diazo group synonym: "diazo" EXACT IUPAC_NAME [IUPAC:] synonym: "=N2" RELATED [IUPAC:] synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=N(+)=N(-)" RELATED [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30096 is_a: CHEBI:33246 [Term] id: CHEBI:39444 name: diazo compound def: "Compounds containing a group =N2 attached to a single carbon atom. They are named by adding the prefix 'diazo-' to the name of the parent hydride or functional parent." [] synonym: "diazo compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "diazo compounds" RELATED [ChEBI:] relationship: has_part CHEBI:30105 is_a: CHEBI:35352 [Term] id: CHEBI:34454 name: 5-diazouracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:39444 [Term] id: CHEBI:53699 name: 4-arsonophenyldiazenyl group def: "An organoheteryl group consisting of arsonophenyl attached to diazene at the 4-position and having the beta-nitrogen as the point of attachment." [] synonym: "4-arsonophenyldiazenyl" RELATED [ChEBI:] synonym: "C6H6AsN2O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:53840 "PubMed citation" is_a: CHEBI:33456 relationship: has_parent_hydride CHEBI:30096 relationship: has_functional_parent CHEBI:49477 [Term] id: CHEBI:30099 name: diazynediium def: "A nitrogen hydride that has formula H2N2." [] synonym: "diazynediium" EXACT IUPAC_NAME [IUPAC:] synonym: "[HNNH](2+)" RELATED [ChEBI:] synonym: "HNNH(2+)" RELATED [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]#[N+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2/c1-2/h1-2H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIDSLFHMVHAEHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:30102 [Term] id: CHEBI:30100 name: hydrazine-1,2-diide def: "A nitrogen hydride that has formula H2N2." [] synonym: "hydrazine-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "HNNH(2-)" RELATED [IUPAC:] synonym: "[HNNH](2-)" RELATED [ChEBI:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[NH-][NH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2/c1-2/h1-2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHLWSQSGFMSSAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30095 relationship: is_conjugate_acid_of CHEBI:30104 [Term] id: CHEBI:35107 name: azane def: "Saturated acyclic nitrogen hydrides having the general formula NnHn+2." [] synonym: "azanes" RELATED [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:16134 name: ammonia alt_id: CHEBI:22533 alt_id: CHEBI:44269 alt_id: CHEBI:13405 alt_id: CHEBI:44284 alt_id: CHEBI:7434 alt_id: CHEBI:44404 alt_id: CHEBI:13407 alt_id: CHEBI:13406 alt_id: CHEBI:13771 def: "An azane that has formula H3N." [] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC:] synonym: "spirit of hartshorn" RELATED [ChemIDplus:] synonym: "azane" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3]" RELATED [MolBase:] synonym: "ammoniac" RELATED [ChEBI:] synonym: "NH3" RELATED [IUPAC:] synonym: "amoniaco" RELATED [ChEBI:] synonym: "Ammoniak" RELATED [ChemIDplus:] synonym: "AMMONIA" EXACT [PDBeChem:] synonym: "Ammonia" EXACT [KEGG COMPOUND:] synonym: "NH3" RELATED [KEGG COMPOUND:] synonym: "NH3" RELATED [UniProt:] synonym: "H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]N([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7664-41-7 "CAS Registry Number" xref: Wikipedia:Ammonia "Wikipedia" xref: ChEMBL:742358 "ChEMBL COMPOUND" xref: Gmelin:79 "Gmelin Registry Number" xref: MolBase:930 "MolBase" xref: Beilstein:3587154 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7664-41-7 "CAS Registry Number" xref: PDBeChem:NH3 "PDBeChem" xref: KEGG COMPOUND:C00014 "KEGG COMPOUND" xref: KEGG COMPOUND:7664-41-7 "CAS Registry Number" is_a: CHEBI:35107 relationship: is_conjugate_base_of CHEBI:28938 is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:29337 [Term] id: CHEBI:46882 name: amino group alt_id: CHEBI:29336 alt_id: CHEBI:44516 synonym: "primary amine group" RELATED [ChEBI:] synonym: "azanyl" RELATED [IUPAC:] synonym: "primary amino group" RELATED [ChEBI:] synonym: "amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH2" RELATED [IUPAC:] synonym: "AMINO GROUP" EXACT [PDBeChem:] synonym: "H2N" RELATED FORMULA [ChEBI:] xref: PDBeChem:NH2 "PDBeChem" is_a: CHEBI:51142 relationship: is_substituent_group_from CHEBI:16134 [Term] id: CHEBI:62952 name: aminocyclopyrachlor def: "An organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively." [] synonym: "Imprelis" RELATED BRAND_NAME [ChEBI:] synonym: "6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid" RELATED [ChEBI:] synonym: "aminocyclopyrachlore" RELATED [ChEBI:] synonym: "6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8ClN3O2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(nc(C(O)=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWAIHLIXESXTJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:IND44360965 "Agricola citation" xref: CiteXplore:IND44360966 "Agricola citation" xref: Reaxys:11329725 "Reaxys Registry Number" xref: ChemIDplus:858956-08-8 "CAS Registry Number" xref: CiteXplore:21594961 "PubMed citation" xref: CiteXplore:19063674 "PubMed citation" xref: CiteXplore:21384924 "PubMed citation" is_a: CHEBI:39447 is_a: CHEBI:51454 relationship: has_role CHEBI:24527 is_a: CHEBI:38656 relationship: has_part CHEBI:46882 relationship: is_conjugate_acid_of CHEBI:62954 relationship: has_role CHEBI:26841 [Term] id: CHEBI:63215 name: aminocyclopyrachlor-methyl def: "A pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor." [] synonym: "aminocyclopyrachlor methyl ester" RELATED [IUPAC:] synonym: "DPX-KJM44" RELATED [ChEBI:] synonym: "methyl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate" RELATED [ChemIDplus:] synonym: "4-amino-5-chloro-2-cyclopropyl-6-methoxycarbonylpyrimidine" RELATED [ChEBI:] synonym: "aminocyclopyrachlor methyl" RELATED [ChEBI:] synonym: "C9H10ClN3O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1nc(nc(N)c1Cl)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MDWRNPOBHVLALB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:IND44360965 "Agricola citation" xref: CiteXplore:IND44360966 "Agricola citation" xref: Reaxys:11329724 "Reaxys Registry Number" xref: ChemIDplus:858954-83-3 "CAS Registry Number" xref: CiteXplore:21594961 "PubMed citation" xref: CiteXplore:19063674 "PubMed citation" is_a: CHEBI:48451 relationship: has_functional_parent CHEBI:62952 is_a: CHEBI:50994 relationship: has_role CHEBI:24527 is_a: CHEBI:38656 relationship: has_role CHEBI:26841 [Term] id: CHEBI:29343 name: azanediyl group synonym: "azanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">NH" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16134 is_a: CHEBI:24433 [Term] id: CHEBI:29342 name: imino group synonym: "imino" EXACT IUPAC_NAME [IUPAC:] synonym: "=NH" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16134 is_a: CHEBI:24433 [Term] id: CHEBI:15429 name: hydroxylamine alt_id: CHEBI:5806 alt_id: CHEBI:10793 alt_id: CHEBI:24708 alt_id: CHEBI:43221 alt_id: CHEBI:14421 def: "The simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent." [] synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyammonia" RELATED [NIST Chemistry WebBook:] synonym: "H2NHO" RELATED [IUPAC:] synonym: "[NH2OH]" RELATED [IUPAC:] synonym: "Hydroxylamin" RELATED [ChEBI:] synonym: "Hydroxylamine" EXACT [KEGG COMPOUND:] synonym: "HYDROXYAMINE" RELATED [PDBeChem:] synonym: "H3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3NO/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVXURJPOCDRRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:478 "Gmelin Registry Number" xref: MetaCyc:HYDROXYLAMINE "MetaCyc" xref: CiteXplore:11053303 "PubMed citation" xref: CiteXplore:18399918 "PubMed citation" xref: CiteXplore:21185448 "PubMed citation" xref: Reaxys:3587190 "Reaxys Registry Number" xref: CiteXplore:18515490 "PubMed citation" xref: CiteXplore:11160411 "PubMed citation" xref: CiteXplore:12962703 "PubMed citation" xref: ChemIDplus:7803-49-8 "CAS Registry Number" xref: HMDB:HMDB03338 "HMDB" xref: CiteXplore:11750265 "PubMed citation" xref: ChEMBL:765311 "ChEMBL COMPOUND" xref: Wikipedia:Hydroxylamine "Wikipedia" xref: CiteXplore:11226629 "PubMed citation" xref: CiteXplore:17385063 "PubMed citation" xref: KEGG COMPOUND:C00192 "KEGG COMPOUND" xref: KEGG COMPOUND:7803-49-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7803-49-8 "CAS Registry Number" xref: PDBeChem:HOA "PDBeChem" relationship: has_parent_hydride CHEBI:16134 relationship: is_conjugate_acid_of CHEBI:29772 relationship: is_conjugate_acid_of CHEBI:29773 relationship: has_role CHEBI:50566 relationship: has_role CHEBI:63156 relationship: has_role CHEBI:59740 relationship: has_role CHEBI:63157 is_a: CHEBI:24709 [Term] id: CHEBI:28048 name: O-phosphonohydroxylamine alt_id: CHEBI:7698 alt_id: CHEBI:21970 def: "A phosphoric acid derivative that has formula H4NO4P." [] synonym: "O-phosphonohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphorylhydroxylamine" RELATED [KEGG COMPOUND:] synonym: "H4NO4P" RELATED FORMULA [ChEBI:] synonym: "NOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=JZTPOMIFAFKKSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:26079 [Term] id: CHEBI:32701 name: N-hydroxy-4-aminobiphenyl O-sulfate def: "A hydroxylamine O-sulfonic acid that has formula C12H11NO4S." [] synonym: "N-(sulfooxy)-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=MMVAWBIOMJBQHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:1784 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:38025 [Term] id: CHEBI:35424 name: 2-acetamidofluorene N-sulfate def: "A hydroxylamine O-sulfonic acid that has formula C15H13NO5S." [] synonym: "N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-sulfonyloxy-2-acetylaminofluorene" RELATED [ChemIDplus:] synonym: "N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid" RELATED [ChEBI:] synonym: "2-acetylaminofluorene-N-sulfate" RELATED [ChemIDplus:] synonym: "2-acetylaminofluorene N-sulfate" RELATED [ChemIDplus:] synonym: "N-(sulfoxy)-2-fluorenylacetamide" RELATED [ChemIDplus:] synonym: "C15H13NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=VAQHXJKAFOKQTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16808-85-8 "CAS Registry Number" xref: Beilstein:6874094 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17356 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:38025 [Term] id: CHEBI:41101 name: 5-hydroxyamino-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:47715 name: N-\{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl\}-2-methylfuran-3-carbothioamide is_a: CHEBI:24129 is_a: CHEBI:36683 is_a: CHEBI:47956 relationship: has_functional_parent CHEBI:15429 [Term] id: CHEBI:29770 name: aminooxy group synonym: "aminoxy" RELATED [IUPAC:] synonym: "-O-NH2" RELATED [IUPAC:] synonym: "aminooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15429 is_a: CHEBI:33246 is_a: CHEBI:51144 [Term] id: CHEBI:29769 name: hydroxyamino group synonym: "-NH(OH)" RELATED [IUPAC:] synonym: "hydroxyazanyl" RELATED [IUPAC:] synonym: "hydroxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15429 is_a: CHEBI:33246 is_a: CHEBI:51144 [Term] id: CHEBI:50047 name: organic amino compound def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups." [] synonym: "organic amino compounds" RELATED [ChEBI:] is_a: CHEBI:35352 relationship: has_parent_hydride CHEBI:16134 is_a: CHEBI:50860 [Term] id: CHEBI:32952 name: amine alt_id: CHEBI:2641 alt_id: CHEBI:22474 alt_id: CHEBI:13814 def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups." [] synonym: "Amin" RELATED [ChEBI:] synonym: "amines" EXACT IUPAC_NAME [IUPAC:] synonym: "Amine" EXACT [KEGG COMPOUND:] synonym: "an amine" RELATED [UniProt:] xref: KEGG COMPOUND:C00706 "KEGG COMPOUND" is_a: CHEBI:50047 [Term] id: CHEBI:35338 name: amphetamines relationship: has_role CHEBI:35337 is_a: CHEBI:32952 [Term] id: CHEBI:2679 name: amphetamine def: "A member of the amphetamines that has formula C9H13N." [] synonym: "Amphetamine" EXACT [KEGG COMPOUND:] synonym: "beta-aminopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "amfetaminum" RELATED [ChemIDplus:] synonym: "beta-aminopropylbenzene" RELATED [ChemIDplus:] synonym: "amphetamine" EXACT [ChEBI:] synonym: "alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenylpropan-2-amin" RELATED [ChEBI:] synonym: "Amfetamine" RELATED [ChemIDplus:] synonym: "alpha-methylbenzeneethaneamine" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-2-aminopropane" RELATED [NIST Chemistry WebBook:] synonym: "desoxynorephedrine" RELATED [ChemIDplus:] synonym: "Amphetamin" RELATED [ChEBI:] synonym: "beta-Phenylisopropylamin" RELATED [ChemIDplus:] synonym: "beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:300-62-9 "CAS Registry Number" xref: NIST Chemistry WebBook:60-15-1 "CAS Registry Number" xref: ChEMBL:100543 "ChEMBL COMPOUND" xref: Gmelin:406210 "Gmelin Registry Number" xref: KEGG DRUG:D07445 "KEGG DRUG" xref: KEGG COMPOUND:C07514 "KEGG COMPOUND" xref: Beilstein:507867 "Beilstein Registry Number" xref: KEGG COMPOUND:300-62-9 "CAS Registry Number" xref: ChemIDplus:300-62-9 "CAS Registry Number" xref: DrugBank:DB00182 "DrugBank" is_a: CHEBI:35338 relationship: has_role CHEBI:50911 [Term] id: CHEBI:4469 name: (S)-amphetamine def: "An amphetamine that has formula C9H13N." [] synonym: "Dextroamphetamine" RELATED [KEGG COMPOUND:] synonym: "(S)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(+)-(S)-amphetamine" RELATED [ChemIDplus:] synonym: "d-amphetamine" RELATED [ChemIDplus:] synonym: "(S)-(+)-amphetamine" RELATED [ChemIDplus:] synonym: "(2S)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-alpha-methylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(alphaS)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(S)-(+)-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-amphetamine" EXACT [NIST Chemistry WebBook:] synonym: "(+)-alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-phenyl-2-aminopropane" RELATED [ChemIDplus:] synonym: "(S)-1-phenyl-2-propylamine" RELATED [ChemIDplus:] synonym: "dexamphetamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-64-9 "CAS Registry Number" xref: ChemIDplus:2205872 "Beilstein Registry Number" xref: DrugBank:DB01576 "DrugBank" xref: Gmelin:1125854 "Gmelin Registry Number" xref: NIST Chemistry WebBook:51-64-9 "CAS Registry Number" xref: KEGG DRUG:D03740 "KEGG DRUG" xref: KEGG COMPOUND:C07884 "KEGG COMPOUND" xref: KEGG COMPOUND:51-64-9 "CAS Registry Number" xref: ChEMBL:123199 "ChEMBL COMPOUND" is_a: CHEBI:2679 relationship: is_enantiomer_of CHEBI:42724 relationship: has_role CHEBI:50911 [Term] id: CHEBI:6809 name: methamphetamine def: "An amphetamine that has formula C10H15N." [] synonym: "(S)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "d-desoxyephedrine" RELATED [ChemIDplus:] synonym: "(alphaS)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methamphetamine" EXACT [KEGG COMPOUND:] synonym: "(+)-(S)-N-alpha-dimethylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "d-1-phenyl-2-methylaminopropane" RELATED [ChemIDplus:] synonym: "methyl-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] synonym: "d-phenylisopropylmethylamine" RELATED [ChemIDplus:] synonym: "d-N-methylamphetamine" RELATED [ChemIDplus:] synonym: "d-deoxyephedrine" RELATED [ChemIDplus:] synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07164 "KEGG COMPOUND" xref: ChemIDplus:537-46-2 "CAS Registry Number" xref: ChEMBL:775152 "ChEMBL COMPOUND" xref: KEGG COMPOUND:537-46-2 "CAS Registry Number" xref: Wikipedia:Methamphetamine "Wikipedia" xref: Beilstein:2207147 "Beilstein Registry Number" xref: NIST Chemistry WebBook:537-46-2 "CAS Registry Number" is_a: CHEBI:35338 relationship: has_functional_parent CHEBI:4469 relationship: has_role CHEBI:50911 [Term] id: CHEBI:42724 name: (R)-amphetamine alt_id: CHEBI:35339 alt_id: CHEBI:42720 def: "An amphetamine that has formula C9H13N." [] synonym: "levamphetamine" RELATED [ChemIDplus:] synonym: "(R)-amphetamine" EXACT [ChemIDplus:] synonym: "(R)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-methylphenethylamine" RELATED [ChemIDplus:] synonym: "(-)-amphetamine" RELATED [ChemIDplus:] synonym: "(-)-phenylisopropylamine" RELATED [ChemIDplus:] synonym: "levamfetamine" RELATED [ChemIDplus:] synonym: "C9H13N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:123198 "ChEMBL COMPOUND" xref: Beilstein:2432739 "Beilstein Registry Number" xref: Gmelin:1125855 "Gmelin Registry Number" xref: ChemIDplus:156-34-3 "CAS Registry Number" is_a: CHEBI:2679 relationship: is_enantiomer_of CHEBI:4469 [Term] id: CHEBI:51062 name: (RS)-amphetamine is_a: CHEBI:2679 [Term] id: CHEBI:64629 name: 2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine def: "An organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4." [] synonym: "4-DOI" RELATED [ChemIDplus:] synonym: "1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Iodo-2,5-dimethoxyphenylisopropylamine" RELATED [ChemIDplus:] synonym: "1-(4-Iodo-2,5-dimethoxyphenyl)-2-aminopropane" RELATED [ChemIDplus:] synonym: "2,5-Dimethoxy-4-iodoamphetamine" RELATED [ChemIDplus:] synonym: "1-(2,5-Dimethoxy-4-iodophenyl)-2-aminopropane" RELATED [ChemIDplus:] synonym: "2,5-Dimethoxy-4-iodophenylisopropylamine" RELATED [ChemIDplus:] synonym: "C11H16INO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC(C)N)c(OC)cc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMZUEKZENQUJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64584-34-5 "CAS Registry Number" xref: Reaxys:2727017 "Reaxys Registry Number" xref: ChEMBL:100436 "ChEMBL COMPOUND" is_a: CHEBI:37142 is_a: CHEBI:51681 is_a: CHEBI:35338 relationship: has_functional_parent CHEBI:2679 [Term] id: CHEBI:6755 name: mephentermine is_a: CHEBI:35338 [Term] id: CHEBI:1391 name: 3,4-methylenedioxymethamphetamine def: "An amphetamine that has formula C11H15NO2." [] synonym: "DL-(3,4-Methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "(RS)-3,4-(methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "N-Methyl-3,4-methylenedioxyamphetamine" RELATED [KEGG COMPOUND:] synonym: "N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Methylenedioxymethamphetamine" EXACT [KEGG COMPOUND:] synonym: "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "MDMA" RELATED [ChemIDplus:] synonym: "C11H15NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(C)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:42542-10-9 "CAS Registry Number" xref: ChemIDplus:42542-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C07577 "KEGG COMPOUND" xref: ChEMBL:166613 "ChEMBL COMPOUND" is_a: CHEBI:35338 relationship: has_role CHEBI:50911 [Term] id: CHEBI:3044 name: benzphetamine def: "Dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity." [] synonym: "benzfetaminum" RELATED INN [ChemIDplus:] synonym: "N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine" RELATED [DrugBank:] synonym: "(+)-benzphetamine" RELATED [ChEBI:] synonym: "(S)-(+)-benzphetamine" RELATED [ChEBI:] synonym: "benzaphetamine" RELATED [NIST Chemistry WebBook:] synonym: "Benzphetamine" EXACT [KEGG COMPOUND:] synonym: "benzfetamina" RELATED INN [ChemIDplus:] synonym: "benzfetamine" RELATED INN [KEGG DRUG:] synonym: "(alphaS)-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-benzphetamine" RELATED [ChEBI:] synonym: "(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "d-N-methyl-N-benzyl-beta-phenylisopropylamine" RELATED [ChEBI:] synonym: "benzylamphetamine" RELATED [DrugBank:] synonym: "(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine" RELATED [ChEBI:] synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "C17H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156-08-1 "CAS Registry Number" xref: Patent:US2789138 "Patent" xref: KEGG COMPOUND:156-08-1 "CAS Registry Number" xref: Beilstein:3203999 "Beilstein Registry Number" xref: NIST Chemistry WebBook:156-08-1 "CAS Registry Number" xref: KEGG COMPOUND:C07538 "KEGG COMPOUND" xref: KEGG DRUG:D07514 "KEGG DRUG" xref: DrugBank:DB00865 "DrugBank" is_a: CHEBI:32876 is_a: CHEBI:35338 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:51039 relationship: has_role CHEBI:50507 relationship: has_role CHEBI:35640 [Term] id: CHEBI:59331 name: mephedrone def: "Propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes." [] synonym: "4-methylmethcathinone" RELATED [ChEBI:] synonym: "4-MMC" RELATED [ChEBI:] synonym: "4-methylephedrone" RELATED [ChEBI:] synonym: "2-(methylamino)-1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15NO" RELATED FORMULA [ChEBI:] synonym: "CNC(C)C(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YELGFTGWJGBAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2717770 "Beilstein Registry Number" is_a: CHEBI:26292 is_a: CHEBI:35338 relationship: has_functional_parent CHEBI:425902 [Term] id: CHEBI:47989 name: enamine def: "An amine RNR'R'' where R has a double bond adjacent to the amine nitrogen." [] synonym: "enamines" RELATED [ChEBI:] synonym: "C2NR5" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:32952 [Term] id: CHEBI:63875 name: 4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid def: "A monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety." [] synonym: "(2E)-4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\CN\\C=C1\\N=C(OC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-7,9,15H,8H2,(H,17,18)/b7-4+,11-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=NWPKPRWNDVEPNY-WUZDHUPESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PHX "PDBeChem" is_a: CHEBI:46812 is_a: CHEBI:25384 is_a: CHEBI:47989 [Term] id: CHEBI:64208 name: (2Z,3Z)-bis\{amino[(2-aminophenyl)sulfanyl]methylidene\}butanedinitrile def: "A dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by (2-aminophenyl)sulfanyl]methylidene groups. A potent and selective non-competitive inhibitor of MAP kinase kinase." [] synonym: "U0126" RELATED [ChemIDplus:] synonym: "U 0126" RELATED [ChemIDplus:] synonym: "1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene" RELATED [ChemIDplus:] synonym: "(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16N6S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1S\\C(N)=C(C#N)\\C(C#N)=C(/N)Sc1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=DVEXZJFMOKTQEZ-JYFOCSDGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22025280 "PubMed citation" xref: CiteXplore:21618303 "PubMed citation" xref: ChemIDplus:109511-58-2 "CAS Registry Number" xref: PDBeChem:5BM "PDBeChem" xref: CiteXplore:22101421 "PubMed citation" xref: CiteXplore:22129618 "PubMed citation" xref: CiteXplore:22182511 "PubMed citation" xref: CiteXplore:22273495 "PubMed citation" xref: ChEMBL:150681 "ChEMBL COMPOUND" xref: CiteXplore:22286127 "PubMed citation" xref: Reaxys:3483750 "Reaxys Registry Number" xref: Wikipedia:U0126 "Wikipedia" xref: CiteXplore:22301382 "PubMed citation" xref: CiteXplore:22052387 "PubMed citation" xref: CiteXplore:22354777 "PubMed citation" xref: CiteXplore:22396328 "PubMed citation" xref: CiteXplore:22075021 "PubMed citation" xref: CiteXplore:22313325 "PubMed citation" is_a: CHEBI:51308 is_a: CHEBI:48975 is_a: CHEBI:47989 relationship: has_parent_hydride CHEBI:39478 relationship: has_role CHEBI:37699 relationship: has_role CHEBI:35610 [Term] id: CHEBI:51690 name: enaminone def: "A compound containing a conjugated system of an amine, an alkene and a ketone." [] synonym: "enaminones" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:32952 [Term] id: CHEBI:51692 name: 4-aminopent-3-en-2-one def: "An enaminone that has formula C5H9NO." [] synonym: "4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3-penten-2-one" RELATED [ChemIDplus:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(N)=CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1118-66-7 "CAS Registry Number" xref: Beilstein:1209344 "Beilstein Registry Number" is_a: CHEBI:51690 [Term] id: CHEBI:51693 name: (Z)-4-aminopent-3-en-2-one def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." [] synonym: "(3Z)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C(\\C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1699705 "Beilstein Registry Number" is_a: CHEBI:51692 [Term] id: CHEBI:51695 name: (E)-4-aminopent-3-en-2-one def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." [] synonym: "(3E)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C(/C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2322290 "Beilstein Registry Number" is_a: CHEBI:51692 [Term] id: CHEBI:51696 name: N-(2-benzoyl-1-methylvinyl)acetamide def: "An enaminone that has formula C12H13NO2." [] synonym: "N-(4-oxo-4-phenylbut-2-en-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC(C)=CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=LIXULBRIODGJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1137-97-9 "CAS Registry Number" xref: Beilstein:2095732 "Beilstein Registry Number" is_a: CHEBI:51690 [Term] id: CHEBI:51698 name: N-[(Z)-2-benzoyl-1-methylvinyl]acetamide def: "A N-(2-benzoyl-1-methylvinyl)acetamide that has formula C12H13NO2." [] synonym: "N-[(2Z)-4-oxo-4-phenylbut-2-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N\\C(C)=C/C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/b9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=LIXULBRIODGJKN-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2720347 "Beilstein Registry Number" is_a: CHEBI:51696 [Term] id: CHEBI:59650 name: amino fatty acid def: "A fatty acid containing at least one amino substituent." [] synonym: "carboxylated base" RELATED [ChEBI:] synonym: "amino FA" RELATED [ChEBI:] synonym: "lipoamino acid" RELATED [ChEBI:] synonym: "lipoamino acids" RELATED [ChEBI:] synonym: "amino fatty acids" RELATED [ChEBI:] synonym: "carboxylated bases" RELATED [ChEBI:] is_a: CHEBI:32952 is_a: CHEBI:33709 is_a: CHEBI:60690 relationship: is_conjugate_acid_of CHEBI:61007 [Term] id: CHEBI:16865 name: gamma-aminobutyric acid alt_id: CHEBI:193777 alt_id: CHEBI:1786 alt_id: CHEBI:40483 alt_id: CHEBI:20318 def: "An amino fatty acid composed of butanoic acid with the amino substituent at C-4." [] synonym: "piperidinic acid" RELATED [ChemIDplus:] synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-aminobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "GABA" RELATED [IUPHAR:] synonym: "4Abu" RELATED [ChEBI:] synonym: "gamma-Aminobuttersaeure" RELATED [NIST Chemistry WebBook:] synonym: "gamma-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "piperidic acid" RELATED [ChemIDplus:] synonym: "gamma-aminobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-aminobutanoic acid" RELATED [UniProt:] synonym: "4-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "gamma-Aminobutyric acid" EXACT [KEGG COMPOUND:] synonym: "4-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "GAMMA-AMINO-BUTANOIC ACID" RELATED [PDBeChem:] synonym: "gamma-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "4-aminobutanoic acid" RELATED [ChEBI:] synonym: "4-aminobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10630630 "PubMed citation" xref: ChEMBL:110909 "ChEMBL COMPOUND" xref: Reaxys:906818 "Reaxys Registry Number" xref: Beilstein:906818 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01100039 "LIPID MAPS instance" xref: CiteXplore:10930630 "PubMed citation" xref: KEGG COMPOUND:56-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C00334 "KEGG COMPOUND" xref: PDBeChem:ABU "PDBeChem" xref: ChemIDplus:56-12-2 "CAS Registry Number" xref: Gmelin:49775 "Gmelin Registry Number" xref: NIST Chemistry WebBook:56-12-2 "CAS Registry Number" is_a: CHEBI:33707 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:59650 relationship: is_tautomer_of CHEBI:59888 is_a: CHEBI:26666 relationship: has_role CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:30566 [Term] id: CHEBI:15496 name: 4-aminobutanoyl-CoA alt_id: CHEBI:11962 alt_id: CHEBI:1787 alt_id: CHEBI:20319 def: "A short-chain amino fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid." [] synonym: "gamma-aminobutanoyl-CoA" RELATED [ChEBI:] synonym: "GABA-CoA" RELATED [ChEBI:] synonym: "omega-aminobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "GABA-coenzyme A" RELATED [ChEBI:] synonym: "4-butyryl-CoA" RELATED [ChEBI:] synonym: "gamma-aminobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "gamma-aminobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4-butyryl-coenzyme A" RELATED [ChEBI:] synonym: "gamma-aminobutyryl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-aminobutyryl-CoA" RELATED [ChEBI:] synonym: "4-aminobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFBTTVZSVBPFP-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02801 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:16865 relationship: is_conjugate_acid_of CHEBI:57352 is_a: CHEBI:62105 is_a: CHEBI:61905 [Term] id: CHEBI:49260 name: 4-(L-gamma-glutamylamino)butanoic acid def: "The N-(L-gamma-glutamyl) derivative of 4-aminobutanoic acid" [] synonym: "Glugaba" RELATED [ChemIDplus:] synonym: "gamma-L-Glu-gamma-abu" RELATED [ChemIDplus:] synonym: "N(5)-(3-carboxypropyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(L-glutam-5-ylamino)butanoic acid" RELATED [ChEBI:] synonym: "gamma-glutamyl-GABA" RELATED [ChEBI:] synonym: "gamma Glutamyl GABA" RELATED [ChemIDplus:] synonym: "Glutamylgaba" RELATED [ChemIDplus:] synonym: "gamma-Glutamyl-GABA" RELATED [KEGG COMPOUND:] synonym: "gamma-L-Glutamyl-gamma-aminobutyric acid" RELATED [ChemIDplus:] synonym: "4-(L-gamma-glutamylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5105-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C15767 "KEGG COMPOUND" xref: Beilstein:2418119 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16865 relationship: has_part CHEBI:32474 relationship: is_conjugate_acid_of CHEBI:58800 is_a: CHEBI:36164 [Term] id: CHEBI:43278 name: (1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol def: "A gamma-aminobutyric acid-based hapten where a 4-substituted benzoyl group is attached to nitrogen." [] synonym: "4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl}amino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBWILOKKNDYPLX-HBMCJLEFSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1AXS "PDB" xref: CiteXplore:9305839 "PubMed citation" relationship: has_role CHEBI:59174 relationship: has_functional_parent CHEBI:16865 is_a: CHEBI:25384 is_a: CHEBI:23480 [Term] id: CHEBI:64356 name: pregabalin def: "A gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues." [] synonym: "Lyrica" RELATED BRAND_NAME [KEGG DRUG:] synonym: "3-Isobutyl GABA" RELATED [ChemIDplus:] synonym: "(S)-3-Isobutyl GABA" RELATED [ChemIDplus:] synonym: "(3S)-3-(aminomethyl)-5-methylhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pregabalin" RELATED INN [KEGG DRUG:] synonym: "C8H17NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](CN)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYXYPKUFHZROOJ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP2418194 "Patent" xref: CiteXplore:22480279 "PubMed citation" xref: CiteXplore:22459341 "PubMed citation" xref: Patent:US6359169 "Patent" xref: Wikipedia:Pregabalin "Wikipedia" xref: CiteXplore:22362672 "PubMed citation" xref: CiteXplore:22415534 "PubMed citation" xref: CiteXplore:22413436 "PubMed citation" xref: CiteXplore:22470326 "PubMed citation" xref: CiteXplore:22431439 "PubMed citation" xref: CiteXplore:22449111 "PubMed citation" xref: CiteXplore:22476240 "PubMed citation" xref: ChEMBL:236161 "ChEMBL COMPOUND" xref: KEGG DRUG:148553-50-8 "CAS Registry Number" xref: Patent:US2008311635 "Patent" xref: CiteXplore:22448469 "PubMed citation" xref: CiteXplore:22468635 "PubMed citation" xref: Patent:EP1178034 "Patent" xref: CiteXplore:22366121 "PubMed citation" xref: CiteXplore:22424859 "PubMed citation" xref: CiteXplore:22415535 "PubMed citation" xref: Reaxys:8404778 "Reaxys Registry Number" xref: CiteXplore:22473300 "PubMed citation" xref: CiteXplore:22339078 "PubMed citation" xref: CiteXplore:22404404 "PubMed citation" xref: CiteXplore:22473872 "PubMed citation" xref: KEGG DRUG:D02716 "KEGG DRUG" xref: DrugBank:DB00230 "DrugBank" xref: ChemIDplus:148553-50-8 "CAS Registry Number" xref: CiteXplore:22345870 "PubMed citation" is_a: CHEBI:33707 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:38215 relationship: has_functional_parent CHEBI:16865 [Term] id: CHEBI:59754 name: beta-amino-fatty acid def: "A fatty acid with an amino substituent at position C-3; constituent of iturinic antibiotics." [] synonym: "beta-amino-fatty acids" RELATED [ChEBI:] synonym: "beta-amino-fatty acids" RELATED [ChEBI:] synonym: "beta-amino FA" RELATED [ChEBI:] synonym: "beta-amino-FA" RELATED [ChEBI:] synonym: "beta-amino-fatty acid" EXACT [ChEBI:] xref: CiteXplore:1730046 "PubMed citation" is_a: CHEBI:59650 [Term] id: CHEBI:37081 name: 3-aminobutanoic acid def: "A beta-amino fatty acid that is butyric acid having the amino group located at position 3." [] synonym: "3-Aminobutyric acid" RELATED [ChemIDplus:] synonym: "3-aminobutanoic acid" EXACT [ChEBI:] synonym: "beta-Aminobutyric acid" RELATED [ChemIDplus:] synonym: "3-methyl-beta-alanine" RELATED [ChEBI:] synonym: "3-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=OQEBBZSWEGYTPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720563 "Reaxys Registry Number" xref: CiteXplore:19413686 "PubMed citation" xref: CiteXplore:18462831 "PubMed citation" xref: CiteXplore:1249984 "PubMed citation" xref: ChemIDplus:541-48-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:59754 [Term] id: CHEBI:28317 name: 3-aminobutyryl-CoA alt_id: CHEBI:1453 alt_id: CHEBI:19964 def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "3-aminobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-aminobutyryl-CoA" EXACT [ChEBI:] synonym: "3-Aminobutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17166837 "PubMed citation" xref: CiteXplore:7410315 "PubMed citation" xref: KEGG COMPOUND:C05117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:37081 is_a: CHEBI:62105 is_a: CHEBI:61905 [Term] id: CHEBI:15512 name: L-3-aminobutanoyl-CoA alt_id: CHEBI:21209 alt_id: CHEBI:6168 alt_id: CHEBI:13060 def: "A 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-aminobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "L-3-aminobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "S-(L-3-aminobutanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "L-3-Aminobutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "L-3-aminobutyryl-CoA" RELATED [UniProt:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05231 "KEGG COMPOUND" is_a: CHEBI:28317 relationship: is_conjugate_acid_of CHEBI:57366 [Term] id: CHEBI:59755 name: alpha-amino fatty acid def: "A fatty acid with an amino substituent at position C-2." [] synonym: "alpha-amino fatty acids" RELATED [ChEBI:] synonym: "a-amino fatty acids" RELATED [ChEBI:] synonym: "a-amino fatty acid" RELATED [ChEBI:] synonym: "alpha-amino fatty acids" RELATED [ChEBI:] synonym: "alpha-amino FA" RELATED [ChEBI:] xref: CiteXplore:3279209 "PubMed citation" is_a: CHEBI:59650 [Term] id: CHEBI:582124 name: myriocin def: "An amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity." [] synonym: "Thermozymocidin" RELATED [ChemIDplus:] synonym: "(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H39NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(=O)CCCCCC\\C=C\\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIKIHCNFWXKDY-GNTQXERDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:15679316 "PubMed citation" xref: Beilstein:5113331 "Beilstein Registry Number" xref: ChemIDplus:35891-70-4 "CAS Registry Number" is_a: CHEBI:33704 is_a: CHEBI:35785 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:59647 is_a: CHEBI:59755 [Term] id: CHEBI:63776 name: 2-aminohexadecanoic acid def: "An alpha-amino fatty acid of chain length C16." [] synonym: "2-aminohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminopalmitic acid" RELATED [ChEBI:] synonym: "C16 Laa" RELATED [ChEBI:] synonym: "2-aminopalmitic acid" RELATED [ChEBI:] synonym: "C16 lipoamino acid" RELATED [ChEBI:] synonym: "C16H33NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=XELWBYCKQCNAGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22253911 "PubMed citation" xref: Reaxys:1785113 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01100018 "LIPID MAPS instance" xref: ChEMBL:449620 "ChEMBL COMPOUND" is_a: CHEBI:59755 [Term] id: CHEBI:59758 name: omega-amino fatty acid def: "Any fatty acid n atoms long having an amino substituent at position n (omega)." [] synonym: "omega-amino fatty acid" EXACT [ChEBI:] synonym: "omega-amino fatty acid" EXACT [ChEBI:] synonym: "omega-amino fatty acids" RELATED [ChEBI:] synonym: "omega-amino FA" RELATED [ChEBI:] xref: CiteXplore:10762255 "PubMed citation" is_a: CHEBI:59650 [Term] id: CHEBI:16586 name: 6-aminohexanoic acid alt_id: CHEBI:40458 alt_id: CHEBI:227755 alt_id: CHEBI:2171 def: "An amino fatty acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator." [] synonym: "acido aminocaproico" RELATED INN [ChemIDplus:] synonym: "acidum aminocaproicum" RELATED INN [ChemIDplus:] synonym: "Aminocaproic acid" RELATED [ChemIDplus:] synonym: "EACA" RELATED [NIST Chemistry WebBook:] synonym: "6-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Caproamin" RELATED BRAND_NAME [ChEBI:] synonym: "Epsicaprom" RELATED BRAND_NAME [DrugBank:] synonym: "epsilon-aminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide aminocaproque" RELATED INN [ChemIDplus:] synonym: "epsilon-Ahx" RELATED [ChEBI:] synonym: "epsilon-aminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "6-AMINOHEXANOIC ACID" EXACT [PDBeChem:] synonym: "AMICAR" RELATED [ChEMBL:] synonym: "AMINOCAPROIC" RELATED [ChEMBL:] synonym: "6-Aminocaproic acid" RELATED [KEGG COMPOUND:] synonym: "Epsilcapramine" RELATED [KEGG COMPOUND:] synonym: "6-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:60-32-2 "CAS Registry Number" xref: Beilstein:906872 "Beilstein Registry Number" xref: DrugBank:DB00513 "DrugBank" xref: Wikipedia:Aminocaproic_Acid "Wikipedia" xref: KEGG DRUG:D00160 "KEGG DRUG" xref: ChemIDplus:1319-82-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: ChemIDplus:60-32-2 "CAS Registry Number" xref: Gmelin:101724 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01100035 "LIPID MAPS instance" xref: PDBeChem:ACA "PDBeChem" xref: KEGG COMPOUND:C02378 "KEGG COMPOUND" xref: KEGG COMPOUND:60-32-2 "CAS Registry Number" is_a: CHEBI:35958 relationship: has_functional_parent CHEBI:30776 relationship: has_role CHEBI:48675 relationship: has_role CHEBI:50248 is_a: CHEBI:59758 relationship: is_tautomer_of CHEBI:57826 relationship: is_conjugate_acid_of CHEBI:32396 [Term] id: CHEBI:53077 name: 6-(4-hydroxy-3-nitrobenzamido)hexanoic acid def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent." [] synonym: "6-[(4-hydroxy-3-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O6/c16-11-6-5-9(8-10(11)15(20)21)13(19)14-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,14,19)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=VKAIUEFOZOWBMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:16586 is_a: CHEBI:37622 [Term] id: CHEBI:53087 name: 6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent." [] synonym: "NIP" RELATED [ChEBI:] synonym: "6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15IN2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=YRSRBWYEXNTPBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" relationship: has_functional_parent CHEBI:16586 is_a: CHEBI:35716 is_a: CHEBI:25384 is_a: CHEBI:37142 is_a: CHEBI:37622 [Term] id: CHEBI:53698 name: N-(2,4-dinitrophenyl)aminohexanoic acid def: "A compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6." [] synonym: "2,4-dinitrophenyl-epsilon-aminocaproic acid" RELATED [ChEBI:] synonym: "Dnp-aminocaproic acid" RELATED [ChemIDplus:] synonym: "Dnp-epsilon-aminocaproate" RELATED [ChemIDplus:] synonym: "DNP-Cap" RELATED [ChEBI:] synonym: "6-[(2,4-dinitrophenyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-N-(2,4-Dinitrophenyl)aminohexanoic acid" RELATED [ChemIDplus:] synonym: "C12H15N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUWUKIAUDIXCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2821079 "Beilstein Registry Number" xref: CiteXplore:53840 "PubMed citation" xref: ChemIDplus:10466-72-5 "CAS Registry Number" xref: CiteXplore:7076676 "PubMed citation" is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:16586 [Term] id: CHEBI:44604 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid def: "An N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NP "PDBeChem" is_a: CHEBI:51569 relationship: has_functional_parent CHEBI:16586 relationship: is_conjugate_acid_of CHEBI:44515 is_a: CHEBI:35716 is_a: CHEBI:33853 [Term] id: CHEBI:58988 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NP-caproyl" RELATED [ChEBI:] synonym: "C14H17N2O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" relationship: is_substituent_group_from CHEBI:44604 is_a: CHEBI:27207 [Term] id: CHEBI:63086 name: N-purin-6-oyl-epsilon-aminocaproic acid def: "A purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond." [] synonym: "N-purin-6-oyl-epsilon-aminohexanoic acid" RELATED [ChEBI:] synonym: "6-[(9H-purin-6-ylcarbonyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-purin-6-oyl-6-aminohexanoic acid" RELATED [ChEBI:] synonym: "N-purin-6-oyl-6-aminocaproic acid" RELATED [ChEBI:] synonym: "C12H15N5O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O3/c18-8(19)4-2-1-3-5-13-12(20)10-9-11(16-6-14-9)17-7-15-10/h6-7H,1-5H2,(H,13,20)(H,18,19)(H,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FAONSLBBQUHFBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" is_a: CHEBI:26401 relationship: has_functional_parent CHEBI:16586 is_a: CHEBI:37622 [Term] id: CHEBI:63483 name: 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid def: "An N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent." [] synonym: "6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]hexanoic acid" RELATED [ChEBI:] synonym: "6-{[(3-bromo-4-hydroxy-5-nitrophenyl)acetyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17BrN2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17BrN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSADQOMOZNOEQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51569 relationship: has_functional_parent CHEBI:16586 is_a: CHEBI:35716 is_a: CHEBI:37141 is_a: CHEBI:33853 [Term] id: CHEBI:63482 name: 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid." [] synonym: "6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]hexanoyl group" RELATED [ChEBI:] synonym: "6-{[(3-bromo-4-hydroxy-5-nitrophenyl)acetyl]amino}hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NBrP-caproyl" RELATED [ChEBI:] synonym: "C14H16BrN2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:63483 [Term] id: CHEBI:63747 name: 6-\{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino\}hexanoic acid def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent." [] synonym: "6-{[5-(4-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl 5-[(5-carboxypentyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "nP-E1" RELATED [ChEBI:] synonym: "C17H22N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O7/c20-15(18-12-3-1-2-6-16(21)22)5-4-7-17(23)26-14-10-8-13(9-11-14)19(24)25/h8-11H,1-7,12H2,(H,18,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKKVVRPNOCMQNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9826512 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:16586 is_a: CHEBI:37622 is_a: CHEBI:33308 [Term] id: CHEBI:15887 name: 5-aminopentanoic acid alt_id: CHEBI:12111 alt_id: CHEBI:2037 alt_id: CHEBI:20549 def: "An amino-fatty acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist." [] synonym: "5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-n-valeric acid" RELATED [ChEBI:] synonym: "delta-Amino-n-valeric acid" RELATED [ChemIDplus:] synonym: "delta-aminovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-Aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "5-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:660-88-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01100040 "LIPID MAPS instance" xref: ChEMBL:146456 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:660-88-8 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:405633 "Gmelin Registry Number" xref: CiteXplore:4031870 "PubMed citation" xref: Beilstein:906833 "Beilstein Registry Number" xref: KEGG COMPOUND:C00431 "KEGG COMPOUND" xref: KEGG COMPOUND:660-88-8 "CAS Registry Number" is_a: CHEBI:35931 is_a: CHEBI:59758 relationship: is_tautomer_of CHEBI:356010 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:2247 name: 7,8-diaminononanoic acid def: "An amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development." [] synonym: "7,8-Diaminononanoate" RELATED [KEGG COMPOUND:] synonym: "7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-DAP" RELATED [ChEBI:] synonym: "7,8-DAPA" RELATED [ChEBI:] synonym: "DAPA" RELATED [ChEBI:] synonym: "7,8-diaminopelargonic acid" RELATED [ChemIDplus:] synonym: "DAP" RELATED [ChEBI:] synonym: "C9H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01037 "KEGG COMPOUND" xref: CiteXplore:19345718 "PubMed citation" xref: CiteXplore:15937974 "PubMed citation" xref: ChemIDplus:21738-21-6 "CAS Registry Number" xref: Beilstein:1767544 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:29019 relationship: is_conjugate_acid_of CHEBI:17830 relationship: is_conjugate_base_of CHEBI:58500 is_a: CHEBI:52448 is_a: CHEBI:59650 [Term] id: CHEBI:42085 name: (7R,8S)-7,8-diaminononanoic acid def: "The isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs." [] synonym: "7,8-DIAMINO-NONANOIC ACID" RELATED [PDBeChem:] synonym: "7,8-diaminopelargonic acid" RELATED [ChEBI:] synonym: "(7R,8S)-7,8-diaminopelargonic acid" RELATED [ChEBI:] synonym: "(7R,8S)-7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-DAP" RELATED [ChEBI:] synonym: "7,8-DAPA" RELATED [ChEBI:] synonym: "DAPA" RELATED [ChEBI:] synonym: "DAP" RELATED [ChEBI:] synonym: "C9H20N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)[C@H](N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19345718 "PubMed citation" xref: CiteXplore:4892372 "PubMed citation" xref: CiteXplore:15937974 "PubMed citation" xref: CiteXplore:1092682 "PubMed citation" xref: DrugBank:DB01715 "DrugBank" xref: PDBeChem:DNN "PDBeChem" xref: CiteXplore:10452893 "PubMed citation" xref: Beilstein:6843830 "Beilstein Registry Number" is_a: CHEBI:2247 [Term] id: CHEBI:19475 name: 2-aminopentanoic acid def: "An amino fatty acid comprising pentanoic acid having the amino group at the 2-position." [] synonym: "alpha-aminopentanoic acid" RELATED [ChemIDplus:] synonym: "Nva" RELATED [ChEBI:] synonym: "norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-DL-aminopentanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-aminovaleric acids" RELATED [ChEBI:] synonym: "2-aminopentanoic acids" RELATED [ChEBI:] synonym: "DL-Norvaline" RELATED [NIST Chemistry WebBook:] synonym: "2-Aminovaleric acid" RELATED [ChemIDplus:] synonym: "norvalines" RELATED [ChEBI:] synonym: "DL-alpha-aminovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:760-78-1 "CAS Registry Number" xref: Wikipedia:Norvaline "Wikipedia" xref: ChemIDplus:760-78-1 "CAS Registry Number" xref: Reaxys:1721160 "Reaxys Registry Number" is_a: CHEBI:25359 is_a: CHEBI:33704 is_a: CHEBI:59202 is_a: CHEBI:26666 is_a: CHEBI:59650 [Term] id: CHEBI:28804 name: D-2-aminopentanoic acid alt_id: CHEBI:4217 alt_id: CHEBI:20890 def: "An optically active form of 2-aminopentanoic acid having D-configuration." [] synonym: "D-Ape" RELATED [JCBN:] synonym: "D-Nva" RELATED [ChEBI:] synonym: "(R)-norvaline" RELATED [ChEBI:] synonym: "(2R)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Norvaline" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2013-12-9 "CAS Registry Number" xref: Reaxys:1721161 "Reaxys Registry Number" xref: KEGG COMPOUND:C01799 "KEGG COMPOUND" xref: KEGG COMPOUND:2013-12-9 "CAS Registry Number" xref: KEGG COMPOUND:498-18-0 "CAS Registry Number" is_a: CHEBI:19475 [Term] id: CHEBI:18314 name: L-2-aminopentanoic acid alt_id: CHEBI:44538 alt_id: CHEBI:6278 alt_id: CHEBI:21205 alt_id: CHEBI:13056 def: "A 2-aminopentanoic acid that has formula C5H11NO2." [] synonym: "(2S)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Norvaline" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "L-norvaline" RELATED [ChEBI:] synonym: "L-2-aminovaleric acid" RELATED [ChEBI:] synonym: "L-2-aminopentanoic acid" EXACT [ChEBI:] synonym: "L-2-aminopentanoic acid" EXACT [UniProt:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01100041 "LIPID MAPS instance" xref: ChEMBL:184441 "ChEMBL COMPOUND" xref: KEGG COMPOUND:6600-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C01826 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58441 is_a: CHEBI:19475 [Term] id: CHEBI:138644 name: 2-amino-5-phosphonopentanoic acid alt_id: CHEBI:34257 def: "The 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist." [] synonym: "5-phosphononorvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-phosphovaleric acid" RELATED [ChemIDplus:] synonym: "2-Amino-5-phosphonovaleric acid" RELATED [ChemIDplus:] synonym: "2-Amino-5-phosphopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H12NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=VOROEQBFPPIACJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2446389 "Reaxys Registry Number" xref: ChemIDplus:76326-31-3 "CAS Registry Number" xref: KEGG COMPOUND:76326-31-3 "CAS Registry Number" xref: KEGG COMPOUND:C13734 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_role CHEBI:60643 relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:19475 [Term] id: CHEBI:35621 name: alpha-aminobutyric acid def: "An amino fatty acid that is butyric acid bearing a single amino substituent located at position 2." [] synonym: "2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "butyrine" RELATED [ChemIDplus:] synonym: "AABA" RELATED [NIST Chemistry WebBook:] synonym: "alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "Abu" RELATED [ChEBI:] synonym: "alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3686 "MetaCyc" xref: Wikipedia:Alpha-Aminobutyric_acid "Wikipedia" xref: CiteXplore:15246869 "PubMed citation" xref: Gmelin:217679 "Gmelin Registry Number" xref: ChemIDplus:2835-81-6 "CAS Registry Number" xref: ChEMBL:184363 "ChEMBL COMPOUND" xref: Reaxys:635889 "Reaxys Registry Number" xref: CiteXplore:22061039 "PubMed citation" xref: CiteXplore:20551690 "PubMed citation" xref: NIST Chemistry WebBook:2835-81-6 "CAS Registry Number" xref: CiteXplore:11958629 "PubMed citation" xref: Beilstein:635889 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:59650 [Term] id: CHEBI:35619 name: L-alpha-aminobutyric acid alt_id: CHEBI:18734 alt_id: CHEBI:46346 alt_id: CHEBI:376 alt_id: CHEBI:35723 def: "An optically active form of alpha-aminobutyric acid having L-configuration." [] synonym: "(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "L-alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "L-butyrine" RELATED [ChemIDplus:] synonym: "L-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "L-alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "L-(+)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "S-Butyrine" RELATED [HMDB:] synonym: "(2S)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720935 "Reaxys Registry Number" xref: NIST Chemistry WebBook:1492-24-6 "CAS Registry Number" xref: CiteXplore:4572987 "PubMed citation" xref: Beilstein:1720935 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01100034 "LIPID MAPS instance" xref: Gmelin:278145 "Gmelin Registry Number" xref: PDBeChem:ABA "PDBeChem" xref: RESID:AA0409 "RESID" xref: CiteXplore:1700029 "PubMed citation" xref: HMDB:HMDB00452 "HMDB" xref: MetaCyc:CPD0-1942 "MetaCyc" xref: CiteXplore:16098526 "PubMed citation" xref: CiteXplore:575311 "PubMed citation" xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" xref: ChemIDplus:1492-24-6 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:28797 is_a: CHEBI:35621 is_a: CHEBI:15705 relationship: is_conjugate_acid_of CHEBI:28340 [Term] id: CHEBI:40719 name: L-2-amino-4-methoxy-cis-but-3-enoic acid alt_id: CHEBI:36245 alt_id: CHEBI:40711 def: "A dehydroamino acid that has formula C5H9N1O3." [] synonym: "(2S,3Z)-2-amino-4-methoxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AMB" RELATED [PDBeChem:] synonym: "L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID" EXACT [PDBeChem:] synonym: "C5H9N1O3" RELATED FORMULA [PDBeChem:] synonym: "CO\\C=C/[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLOPMQJRUIOMJO-SWOZAWMQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:164576 "ChEMBL COMPOUND" xref: Beilstein:4230380 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35619 is_a: CHEBI:23591 [Term] id: CHEBI:40545 name: L-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:35619 relationship: is_enantiomer_of CHEBI:40550 is_a: CHEBI:33708 [Term] id: CHEBI:28797 name: D-alpha-aminobutyric acid alt_id: CHEBI:40463 alt_id: CHEBI:40433 alt_id: CHEBI:20888 alt_id: CHEBI:4079 alt_id: CHEBI:40527 def: "An optically active form of alpha-aminobutyric acid having D-configuration." [] synonym: "(R)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "D-(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "D-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "(2R)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "D-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutyrate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-aminobutyric acid" RELATED [PDBeChem:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6148943 "PubMed citation" xref: LIPID MAPS:LMFA01100043 "LIPID MAPS instance" xref: HMDB:HMDB00650 "HMDB" xref: ChEMBL:662394 "ChEMBL COMPOUND" xref: PDBeChem:DBB "PDBeChem" xref: Reaxys:1720934 "Reaxys Registry Number" xref: MetaCyc:CPD0-1952 "MetaCyc" xref: CiteXplore:23407 "PubMed citation" xref: Gmelin:984641 "Gmelin Registry Number" xref: Beilstein:1720934 "Beilstein Registry Number" xref: CiteXplore:6110424 "PubMed citation" xref: DrugBank:DB04454 "DrugBank" xref: ChemIDplus:2623-91-8 "CAS Registry Number" xref: KEGG COMPOUND:2623-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C02261 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:35619 is_a: CHEBI:35621 is_a: CHEBI:16733 [Term] id: CHEBI:40550 name: D-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:28797 relationship: is_enantiomer_of CHEBI:40545 is_a: CHEBI:33708 [Term] id: CHEBI:22331 name: alkylamines is_a: CHEBI:32952 [Term] id: CHEBI:15984 name: N-(4-nitrophenyl)-3-oxovalidamine alt_id: CHEBI:12036 alt_id: CHEBI:1916 alt_id: CHEBI:20459 def: "An alkylamine that has formula C13H16N2O6." [] synonym: "(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:] synonym: "p-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:] synonym: "N-(4-Nitrophenyl)-3-ketovalidamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYWZXKMMEIJNKK-IGCXTIMSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03995 "KEGG COMPOUND" is_a: CHEBI:22331 [Term] id: CHEBI:18000 name: aralkylamine alt_id: CHEBI:13816 alt_id: CHEBI:13860 alt_id: CHEBI:22615 alt_id: CHEBI:2802 alt_id: CHEBI:2861 def: "An alkylamine in which the alkyl group is substituted by an aromatic hydrocarbyl group." [] synonym: "aralkylamines" RELATED [ChEBI:] synonym: "arylalkylamine" RELATED [UniProt:] synonym: "Aralkylamine" EXACT [KEGG COMPOUND:] synonym: "Arylalkylamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01890 "KEGG COMPOUND" is_a: CHEBI:64365 is_a: CHEBI:22331 [Term] id: CHEBI:18397 name: 2-phenylethylamine alt_id: CHEBI:14782 alt_id: CHEBI:25965 alt_id: CHEBI:8063 def: "A phenylethylamine having the phenyl substituent at the 2-position." [] synonym: "benzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethylamine" RELATED [KEGG COMPOUND:] synonym: "2-Phenylethylamine" EXACT [KEGG COMPOUND:] synonym: "Phenethylamine" RELATED [KEGG COMPOUND:] synonym: "Phenylethylamine" RELATED [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507488 "Beilstein Registry Number" xref: NIST Chemistry WebBook:64-04-0 "CAS Registry Number" xref: Gmelin:50120 "Gmelin Registry Number" xref: ChemIDplus:64-04-0 "CAS Registry Number" xref: ChEMBL:123056 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05332 "KEGG COMPOUND" xref: KEGG COMPOUND:64-04-0 "CAS Registry Number" is_a: CHEBI:50048 relationship: is_conjugate_base_of CHEBI:225237 is_a: CHEBI:18000 [Term] id: CHEBI:136995 name: 3,4-dimethoxyphenylethylamine def: "A derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions." [] synonym: "O,O-Dimethyldopamine" RELATED [ChemIDplus:] synonym: "Homoveratrylamine" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxydopamine" RELATED [ChemIDplus:] synonym: "Dimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "2-(3,4-Dimethoxy-phenyl)-ethylamine" RELATED [ChEMBL:] synonym: "beta-(3,4-Dimethyoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "DIMPEA" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxy-beta-phenylethylamine" RELATED [ChemIDplus:] synonym: "3,4-Di-O-methyldopamine" RELATED [ChemIDplus:] synonym: "DMPEA" RELATED [ChemIDplus:] synonym: "Dopamine dimethyl ether" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxybenzeneethanamine" RELATED [ChemIDplus:] synonym: "2-(3,4-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethoxydopamine" RELATED [ChemIDplus:] synonym: "Dimethylmescaline" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxyphenethylamine" RELATED [ChemIDplus:] synonym: "C10H15NO2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCN)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOUKFYBOAKOIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:432812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:120-20-7 "CAS Registry Number" xref: Beilstein:474393 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: ChemIDplus:120-20-7 "CAS Registry Number" xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:50048 relationship: has_parent_hydride CHEBI:18397 is_a: CHEBI:32877 [Term] id: CHEBI:266039 name: 4-methoxyphenylethylamine def: "A primary amine consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position." [] synonym: "4-Methoxyphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "4-Methoxy-beta-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Homoanisylamine" RELATED [ChEBI:] synonym: "O-Methyltyramine" RELATED [ChemIDplus:] synonym: "4-Methoxy-2-phenethylamine" RELATED [ChemIDplus:] synonym: "2-(4-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "2-(p-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "4-Methoxybenzeneethanamine" RELATED [ChemIDplus:] synonym: "p-Methoxyphenethylamine" RELATED [ChemIDplus:] synonym: "p-Methoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "4-Methoxyphenethylamine" RELATED [ChemIDplus:] synonym: "2-(4-Methoxyphenyl)ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-methoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCN)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPVSOCPYWDIFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-81-2 "CAS Registry Number" xref: Beilstein:508967 "Beilstein Registry Number" xref: NIST Chemistry WebBook:55-81-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: Gmelin:2093996 "Gmelin Registry Number" is_a: CHEBI:32877 relationship: has_parent_hydride CHEBI:18397 [Term] id: CHEBI:40538 name: benzylamine def: "A primary amine compound having benzyl as the N-substituent." [] synonym: "(phenylmethyl)amine" RELATED [ChemIDplus:] synonym: "Benzenemethanamine" RELATED [KEGG COMPOUND:] synonym: "omega-aminotoluene" RELATED [NIST Chemistry WebBook:] synonym: "(aminomethyl)benzene" RELATED [ChemIDplus:] synonym: "1-phenylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminotoluene" RELATED [NIST Chemistry WebBook:] synonym: "N-benzylamine" RELATED [NIST Chemistry WebBook:] synonym: "BENZYLAMINE" EXACT [PDBeChem:] synonym: "monobenzylamine" RELATED [ChemIDplus:] synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15562 "KEGG COMPOUND" xref: Beilstein:741984 "Beilstein Registry Number" xref: Gmelin:49783 "Gmelin Registry Number" xref: ChemIDplus:100-46-9 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: PDBeChem:ABN "PDBeChem" xref: KEGG COMPOUND:100-46-9 "CAS Registry Number" xref: NIST Chemistry WebBook:100-46-9 "CAS Registry Number" xref: ChEMBL:111694 "ChEMBL COMPOUND" is_a: CHEBI:32877 relationship: is_conjugate_base_of CHEBI:225238 is_a: CHEBI:18000 [Term] id: CHEBI:42719 name: benzylpenicilloyl-benzylamine def: "Amide formed between benzylpenicillin and benzylamine." [] synonym: "BPO-BA" RELATED [ChEBI:] synonym: "(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDMBRVGTYILYDX-SVFBPWRDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1955637 "PubMed citation" xref: PDBeChem:G23 "PDBeChem" xref: Beilstein:632045 "Beilstein Registry Number" xref: CiteXplore:7544181 "PubMed citation" is_a: CHEBI:48875 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:40538 relationship: has_part CHEBI:53702 relationship: has_functional_parent CHEBI:18208 [Term] id: CHEBI:22644 name: arylalkylamine is_a: CHEBI:22331 [Term] id: CHEBI:60977 name: phenylalkylamine def: "An arylalkylamine in which the aryl group is phenyl." [] synonym: "alkylphenylamine" RELATED [ChEBI:] synonym: "N-alkylanilines" RELATED [ChEBI:] synonym: "phenylalkylamines" RELATED [ChEBI:] synonym: "N-phenylalkylamines" RELATED [ChEBI:] synonym: "N-alkylphenylamine" RELATED [ChEBI:] synonym: "N-alkylphenylamines" RELATED [ChEBI:] synonym: "N-alkylaniline" RELATED [ChEBI:] synonym: "phenylalkylamine" EXACT [ChEBI:] synonym: "alkylphenylamines" RELATED [ChEBI:] synonym: "N-phenylalkylamine" RELATED [ChEBI:] is_a: CHEBI:22644 [Term] id: CHEBI:15733 name: N-methylaniline alt_id: CHEBI:7312 alt_id: CHEBI:12518 alt_id: CHEBI:21761 def: "A phenylalkylamine that has formula C7H9N." [] synonym: "N-Phenylmethylamine" RELATED [ChemIDplus:] synonym: "(Methylamino)benzene" RELATED [ChemIDplus:] synonym: "N-Methylphenylamine" RELATED [ChemIDplus:] synonym: "N-Methylaminobenzene" RELATED [ChemIDplus:] synonym: "N-Monomethylaniline" RELATED [ChemIDplus:] synonym: "Methylaniline" RELATED [ChemIDplus:] synonym: "Monomethylaniline" RELATED [ChemIDplus:] synonym: "Methylphenylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-phenylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Methylaniline" EXACT [KEGG COMPOUND:] synonym: "N-Methylbenzenamine" RELATED [KEGG COMPOUND:] synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:385747 "ChEMBL COMPOUND" xref: ChemIDplus:100-61-8 "CAS Registry Number" xref: KEGG COMPOUND:100-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C02299 "KEGG COMPOUND" is_a: CHEBI:60977 is_a: CHEBI:25275 [Term] id: CHEBI:23665 name: dialkylarylamine is_a: CHEBI:22331 [Term] id: CHEBI:24990 name: kynurenamines is_a: CHEBI:22331 [Term] id: CHEBI:28613 name: Formyl-N-acetyl-5-methoxykynurenamine alt_id: CHEBI:24093 alt_id: CHEBI:5152 is_a: CHEBI:24990 [Term] id: CHEBI:24705 name: hydroxykynurenamine alt_id: CHEBI:24704 def: "Any kynurenamine carrying a hydroxy substituent." [] is_a: CHEBI:24990 [Term] id: CHEBI:27421 name: 3-Hydroxykynurenamine alt_id: CHEBI:20074 alt_id: CHEBI:1546 is_a: CHEBI:24705 [Term] id: CHEBI:28715 name: 5-hydroxykynurenamine alt_id: CHEBI:20589 alt_id: CHEBI:2075 def: "A hydroxykynurenamine where the hydroxy group is located at the 5-position." [] synonym: "Mousamine" RELATED [ChemIDplus:] synonym: "Mausamine" RELATED [ChemIDplus:] synonym: "3-Amino-1-(2-amino-5-hydroxyphenyl)-1-propanone" RELATED [ChemIDplus:] synonym: "5-Hydroxykynurenamine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCC(=O)c1cc(O)ccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2093152 "Reaxys Registry Number" xref: CiteXplore:4885724 "PubMed citation" xref: ChemIDplus:708-23-6 "CAS Registry Number" xref: CiteXplore:5861330 "PubMed citation" xref: CiteXplore:5049691 "PubMed citation" xref: CiteXplore:14468719 "PubMed citation" xref: CiteXplore:5655081 "PubMed citation" xref: KEGG COMPOUND:C05638 "KEGG COMPOUND" is_a: CHEBI:24705 relationship: is_conjugate_base_of CHEBI:62214 is_a: CHEBI:27421 [Term] id: CHEBI:28736 name: Formyl-5-hydroxykynurenamine alt_id: CHEBI:24091 alt_id: CHEBI:5149 is_a: CHEBI:28715 [Term] id: CHEBI:24989 name: kynurenamine is_a: CHEBI:24990 [Term] id: CHEBI:21604 name: N-acetylarylalkylamine is_a: CHEBI:22331 [Term] id: CHEBI:9652 name: tranylcypromine is_a: CHEBI:22331 [Term] id: CHEBI:15739 name: isopropylamine alt_id: CHEBI:14476 alt_id: CHEBI:24914 alt_id: CHEBI:6045 def: "An alkylamine that has formula C3H9N." [] synonym: "propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propanamine" RELATED [ChEBI:] synonym: "2-aminopropane" RELATED [ChEBI:] synonym: "Isopropylamine" EXACT [KEGG COMPOUND:] synonym: "Monoisopropylamine" RELATED [KEGG COMPOUND:] synonym: "2-Aminopropane" RELATED [KEGG COMPOUND:] synonym: "2-Propanamine" RELATED [KEGG COMPOUND:] synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:290174 "ChEMBL COMPOUND" xref: ChEBI:c0656 "UM-BBD compID" xref: KEGG COMPOUND:C06748 "KEGG COMPOUND" xref: KEGG COMPOUND:75-31-0 "CAS Registry Number" is_a: CHEBI:22331 relationship: is_conjugate_base_of CHEBI:57492 [Term] id: CHEBI:15997 name: 2-methylpropanamine alt_id: CHEBI:19709 alt_id: CHEBI:11626 alt_id: CHEBI:1211 def: "An alkylamine having isobutyl as the alkyl group." [] synonym: "IBA" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "I-Butylamine" RELATED [ChemIDplus:] synonym: "1-Amino-2-methylpropane" RELATED [ChemIDplus:] synonym: "iso-Butylamine" RELATED [ChemIDplus:] synonym: "2-Methylpropylamine" RELATED [ChemIDplus:] synonym: "Monoisobutylamine" RELATED [ChemIDplus:] synonym: "Valamine" RELATED [ChemIDplus:] synonym: "3-Methyl-2-propylamine" RELATED [ChemIDplus:] synonym: "iso-C4H9NH2" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-1-Aminopropane" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-propanamine" RELATED [ChEBI:] synonym: "2-Methylpropanamine" EXACT [KEGG COMPOUND:] synonym: "Isobutylamine" RELATED [KEGG COMPOUND:] synonym: "2-Methyl-1-propanamine" RELATED [KEGG COMPOUND:] synonym: "C4H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:81862 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-81-9 "CAS Registry Number" xref: Beilstein:385626 "Beilstein Registry Number" xref: ChemIDplus:78-81-9 "CAS Registry Number" xref: KEGG COMPOUND:78-81-9 "CAS Registry Number" xref: KEGG COMPOUND:C02787 "KEGG COMPOUND" is_a: CHEBI:22331 relationship: is_conjugate_base_of CHEBI:57601 [Term] id: CHEBI:25274 name: methylamines is_a: CHEBI:22331 [Term] id: CHEBI:17170 name: dimethylamine alt_id: CHEBI:42136 alt_id: CHEBI:14170 alt_id: CHEBI:4618 alt_id: CHEBI:23805 def: "A secondary aliphatic amine where both N-substituents are methyl." [] synonym: "Me2NH" RELATED [ChEBI:] synonym: "N-methylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "HNMe2" RELATED [ChEBI:] synonym: "N,N-dimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethylamine" RELATED [HMDB:] synonym: "DIMETHYLAMINE" EXACT [PDBeChem:] synonym: "Dimethylamine" EXACT [KEGG COMPOUND:] synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:849 "Gmelin Registry Number" xref: MetaCyc:DIMETHYLAMINE "MetaCyc" xref: HMDB:HMDB00087 "HMDB" xref: Beilstein:605257 "Beilstein Registry Number" xref: Reaxys:605257 "Reaxys Registry Number" xref: ChemIDplus:124-40-3 "CAS Registry Number" xref: CiteXplore:18282650 "PubMed citation" xref: CiteXplore:22074457 "PubMed citation" xref: NIST Chemistry WebBook:124-40-3 "CAS Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: ChEMBL:298804 "ChEMBL COMPOUND" xref: Wikipedia:Dimethylamine "Wikipedia" xref: PDBeChem:DMN "PDBeChem" xref: KEGG COMPOUND:124-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C00543 "KEGG COMPOUND" is_a: CHEBI:50981 relationship: is_conjugate_base_of CHEBI:58040 relationship: has_role CHEBI:26619 is_a: CHEBI:25274 [Term] id: CHEBI:16830 name: methylamine alt_id: CHEBI:6864 alt_id: CHEBI:44374 alt_id: CHEBI:25402 alt_id: CHEBI:14595 def: "The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent." [] synonym: "monomethylamine" RELATED [NIST Chemistry WebBook:] synonym: "MeNH2" RELATED [ChEBI:] synonym: "methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-NH2" RELATED [IUPAC:] synonym: "aminomethane" RELATED [NIST Chemistry WebBook:] synonym: "Methylamine" EXACT [KEGG COMPOUND:] synonym: "Methanamine" RELATED [KEGG COMPOUND:] synonym: "METHYLAMINE" EXACT [PDBeChem:] synonym: "CH5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N/c1-2/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:741851 "Reaxys Registry Number" xref: CiteXplore:11991665 "PubMed citation" xref: NIST Chemistry WebBook:74-89-5 "CAS Registry Number" xref: HMDB:HMDB00164 "HMDB" xref: CiteXplore:18312416 "PubMed citation" xref: Gmelin:145 "Gmelin Registry Number" xref: MetaCyc:METHYLAMINE "MetaCyc" xref: CiteXplore:11580915 "PubMed citation" xref: Beilstein:741851 "Beilstein Registry Number" xref: Wikipedia:Methylamine "Wikipedia" xref: ChEMBL:163019 "ChEMBL COMPOUND" xref: KEGG COMPOUND:74-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C00218 "KEGG COMPOUND" xref: PDBeChem:NME "PDBeChem" xref: ChemIDplus:74-89-5 "CAS Registry Number" xref: UM-BBD:c0137 "UM-BBD compID" is_a: CHEBI:17062 relationship: is_conjugate_base_of CHEBI:59338 is_a: CHEBI:64708 is_a: CHEBI:25274 [Term] id: CHEBI:44209 name: methylamino group synonym: "methylamino" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH-CH3" RELATED [IUPAC:] synonym: "METHYLAMINE GROUP" RELATED [PDBeChem:] synonym: "CH4N" RELATED FORMULA [ChEBI:] xref: PDBeChem:NC "PDBeChem" relationship: is_substituent_group_from CHEBI:16830 is_a: CHEBI:24433 [Term] id: CHEBI:18139 name: trimethylamine alt_id: CHEBI:15261 alt_id: CHEBI:27127 alt_id: CHEBI:9732 alt_id: CHEBI:27125 def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group." [] synonym: "Trimethylamin" RELATED [ChEBI:] synonym: "N(CH3)3" RELATED [ChEBI:] synonym: "NMe3" RELATED [ChEBI:] synonym: "N,N,N-trimethylamine" RELATED [ChEBI:] synonym: "tridimethylaminomethane" RELATED [ChEBI:] synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethylmethanamine" RELATED [KEGG COMPOUND:] synonym: "Trimethylamine" EXACT [KEGG COMPOUND:] synonym: "(CH3)3N" RELATED [KEGG COMPOUND:] synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1309 "Gmelin Registry Number" xref: Beilstein:956566 "Beilstein Registry Number" xref: CiteXplore:15752091 "PubMed citation" xref: CiteXplore:15304308 "PubMed citation" xref: ChEMBL:116810 "ChEMBL COMPOUND" xref: ChemIDplus:75-50-3 "CAS Registry Number" xref: CiteXplore:5161463 "PubMed citation" xref: PDBeChem:KEN "PDBeChem" xref: CiteXplore:2501587 "PubMed citation" xref: Wikipedia:Trimethylamine "Wikipedia" xref: CiteXplore:14047118 "PubMed citation" xref: Reaxys:956566 "Reaxys Registry Number" xref: HMDB:HMDB00906 "HMDB" xref: CiteXplore:1801314 "PubMed citation" xref: MetaCyc:TRIMETHYLAMINE "MetaCyc" xref: KEGG COMPOUND:C00565 "KEGG COMPOUND" xref: KEGG COMPOUND:75-50-3 "CAS Registry Number" xref: NIST Chemistry WebBook:75-50-3 "CAS Registry Number" is_a: CHEBI:32876 relationship: is_conjugate_base_of CHEBI:58389 relationship: has_role CHEBI:25212 is_a: CHEBI:25274 [Term] id: CHEBI:15724 name: trimethylamine N-oxide alt_id: CHEBI:15263 alt_id: CHEBI:15262 alt_id: CHEBI:27126 alt_id: CHEBI:9733 def: "An N-oxide derived from triethylamine." [] synonym: "Me3N(O)" RELATED [ChEBI:] synonym: "Trimethylaminoxid" RELATED [ChEBI:] synonym: "trimethylamine N-oxide" EXACT [UniProt:] synonym: "(CH3)3NO" RELATED [IUPAC:] synonym: "N(CH3)3O" RELATED [ChEBI:] synonym: "trimethylamine oxide" RELATED [NIST Chemistry WebBook:] synonym: "Me3N(+)O(-)" RELATED [ChEBI:] synonym: "trimethyloxamine" RELATED [ChemIDplus:] synonym: "TMAO" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethylmethanamine oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylamine N-oxide" EXACT [KEGG COMPOUND:] synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1734787 "Beilstein Registry Number" xref: CiteXplore:17697669 "PubMed citation" xref: CiteXplore:3170512 "PubMed citation" xref: Reaxys:1734787 "Reaxys Registry Number" xref: Gmelin:1839 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1184-78-7 "CAS Registry Number" xref: CiteXplore:19425246 "PubMed citation" xref: ChemIDplus:1184-78-7 "CAS Registry Number" xref: CiteXplore:1453985 "PubMed citation" xref: CiteXplore:12683801 "PubMed citation" xref: CiteXplore:3674879 "PubMed citation" xref: KEGG COMPOUND:C01104 "KEGG COMPOUND" xref: KEGG COMPOUND:1184-78-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:18139 relationship: has_role CHEBI:25728 is_a: CHEBI:35580 relationship: has_role CHEBI:25212 [Term] id: CHEBI:39870 name: propylamine alt_id: CHEBI:39865 alt_id: CHEBI:38938 def: "An alkylamine that has formula C3H9N." [] synonym: "n-propylamine" RELATED [ChemIDplus:] synonym: "propylamine" EXACT [NIST Chemistry WebBook:] synonym: "mono-n-propylamine" RELATED [ChemIDplus:] synonym: "1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminopropane" RELATED [ChemIDplus:] synonym: "C3H9N" RELATED FORMULA [ChEBI:] synonym: "CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113396 "ChEMBL COMPOUND" xref: Gmelin:1529 "Gmelin Registry Number" xref: ChemIDplus:107-10-8 "CAS Registry Number" xref: NIST Chemistry WebBook:107-10-8 "CAS Registry Number" xref: Beilstein:1098243 "Beilstein Registry Number" is_a: CHEBI:22331 [Term] id: CHEBI:566825 name: propan-1-aminium is_a: CHEBI:22331 [Term] id: CHEBI:33860 name: aromatic amine alt_id: CHEBI:2834 alt_id: CHEBI:22622 def: "An amine in which the amino group is linked directly to an aromatic system." [] synonym: "aromatic amines" RELATED [ChEBI:] is_a: CHEBI:33659 is_a: CHEBI:32952 [Term] id: CHEBI:45980 name: tacrine alt_id: CHEBI:45978 alt_id: CHEBI:9389 def: "An aromatic amine that has formula C13H14N2." [] synonym: "TACRINE" EXACT [PDBeChem:] synonym: "5-amino-6,7,8,9-tetrahydroacridine" RELATED [NIST Chemistry WebBook:] synonym: "Tacrine" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4-tetrahydro-9-aminoacridine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydroacridin-9-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-amino-1,2,3,4-tetrahydroacridine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydro-9-acridinamine" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydroaminacrine" RELATED [ChemIDplus:] synonym: "C13H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c2CCCCc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:109333 "ChEMBL COMPOUND" xref: Wikipedia:Tacrine "Wikipedia" xref: PDBeChem:THA "PDBeChem" xref: KEGG COMPOUND:321-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C01453 "KEGG COMPOUND" xref: ChemIDplus:321-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:321-64-2 "CAS Registry Number" xref: Beilstein:147610 "Beilstein Registry Number" is_a: CHEBI:22213 is_a: CHEBI:33860 [Term] id: CHEBI:34385 name: 4-aminopyridine def: "An aromatic amine that has formula C5H6N2." [] synonym: "p-Aminopyridine" RELATED [ChemIDplus:] synonym: "4-Aminopyridine" EXACT [KEGG COMPOUND:] synonym: "4-Pyridinamine" RELATED [ChemIDplus:] synonym: "pyridin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Avitrol" RELATED [ChemIDplus:] synonym: "4-AP" RELATED [KEGG COMPOUND:] synonym: "Fampridine" RELATED [ChemIDplus:] synonym: "4-Pyridylamine" RELATED [ChemIDplus:] synonym: "gamma-Aminopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C5H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:504-24-5 "CAS Registry Number" xref: Wikipedia:Dalfampridine "Wikipedia" xref: KEGG COMPOUND:504-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C13728 "KEGG COMPOUND" xref: ChemIDplus:504-24-5 "CAS Registry Number" xref: ChEMBL:131289 "ChEMBL COMPOUND" relationship: has_role CHEBI:33289 is_a: CHEBI:33860 is_a: CHEBI:38207 [Term] id: CHEBI:40036 name: amitrole alt_id: CHEBI:1448 alt_id: CHEBI:40029 def: "An aromatic amine that has formula C2H4N4." [] synonym: "3-Amino-1,2,4-triazole" RELATED [KEGG COMPOUND:] synonym: "Aminotriazole" RELATED [KEGG COMPOUND:] synonym: "3-amino-s-triazole" RELATED [NIST Chemistry WebBook:] synonym: "1H-1,2,4-triazol-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-1,2,4-triazol-3-ylamine" RELATED [ChemIDplus:] synonym: "Amitrole" EXACT [KEGG COMPOUND:] synonym: "2-Amino-1,3,4-triazole" RELATED [KEGG COMPOUND:] synonym: "3-AT" RELATED [ChemIDplus:] synonym: "C2H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KLSJWNVTNUYHDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:496839 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11261 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-82-5 "CAS Registry Number" xref: KEGG COMPOUND:61-82-5 "CAS Registry Number" xref: Gmelin:200706 "Gmelin Registry Number" xref: ChemIDplus:61-82-5 "CAS Registry Number" xref: Beilstein:107687 "Beilstein Registry Number" is_a: CHEBI:33860 is_a: CHEBI:35727 [Term] id: CHEBI:6775 name: mesalamine def: "An aromatic amine comprising salicylic acid having an amino group at the 5-position." [] synonym: "5-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Mesalazinum" RELATED [ChemIDplus:] synonym: "Mesalazine" RELATED [KEGG DRUG:] synonym: "Fisalamine" RELATED BRAND_NAME [DrugBank:] synonym: "Mesalazina" RELATED [ChemIDplus:] synonym: "Iialda" RELATED BRAND_NAME [KEGG DRUG:] synonym: "5-Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "p-Aminosalicylsaeure" RELATED [ChEBI:] synonym: "Salofalk" RELATED BRAND_NAME [DrugBank:] synonym: "mesalazine" RELATED INN [DrugBank:] synonym: "Asacol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Mesasal" RELATED BRAND_NAME [DrugBank:] synonym: "5-ASA" RELATED [ChemIDplus:] synonym: "3-carboxy-4-hydroxyaniline" RELATED [ChEBI:] synonym: "Asacolitin" RELATED BRAND_NAME [DrugBank:] synonym: "Pentasa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lixacol" RELATED BRAND_NAME [DrugBank:] synonym: "Rowasa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Canasa" RELATED BRAND_NAME [DrugBank:] synonym: "Claversal" RELATED BRAND_NAME [DrugBank:] synonym: "m-Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [KEGG DRUG:] synonym: "Nc1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2090421 "Beilstein Registry Number" xref: KEGG DRUG:D00377 "KEGG DRUG" xref: Wikipedia:Mesalamine "Wikipedia" xref: ChEMBL:133202 "ChEMBL COMPOUND" xref: DrugBank:DB00244 "DrugBank" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:33860 relationship: has_role CHEBI:35475 relationship: is_conjugate_acid_of CHEBI:20551 [Term] id: CHEBI:32506 name: 4,4'-diaminodiphenylmethane alt_id: CHEBI:234513 def: "Diphenylmethane substituted at the 4-position of each benzene ring by an amino group." [] synonym: "p,p'-Diaminodiphenylmethane" RELATED [ChemIDplus:] synonym: "p,p'-Methylenedianiline" RELATED [ChemIDplus:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "MDA" RELATED [NIST Chemistry WebBook:] synonym: "Bis(p-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "DAPM" RELATED [NIST Chemistry WebBook:] synonym: "Dianilinomethane" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(benzeneamine)" RELATED [ChemIDplus:] synonym: "DADPM" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(4-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "4,4'-Diphenylmethanediamine" RELATED [ChemIDplus:] synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus:] synonym: "4-(4-aminobenzyl)aniline" RELATED [ChEMBL:] synonym: "4,4'-methylenedianiline" RELATED [ChEMBL:] synonym: "C13H14N2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc(Cc2ccc(N)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:4\,4?-Methylenedianiline "Wikipedia" xref: ChemIDplus:101-77-9 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" xref: Beilstein:474706 "Beilstein Registry Number" xref: ChEMBL:17482318 "PubMed citation" xref: ChEMBL:7265110 "PubMed citation" relationship: has_parent_hydride CHEBI:38884 is_a: CHEBI:33860 [Term] id: CHEBI:359496 name: 9-Amino-1,2,3,4-tetrahydro-acridinium is_a: CHEBI:22213 is_a: CHEBI:33860 [Term] id: CHEBI:62962 name: aminopyralid def: "An organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure." [] synonym: "4-amino-3,6-dichloropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3,6-dichloro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H4Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(Cl)nc(C(O)=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXXQNOQHKNPEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150114-71-9 "CAS Registry Number" xref: CiteXplore:IND44442052 "Agricola citation" xref: CiteXplore:IND44149042 "Agricola citation" xref: Wikipedia:Aminopyralid "Wikipedia" xref: CiteXplore:21413141 "PubMed citation" xref: CiteXplore:IND44442048 "Agricola citation" xref: ChEMBL:1344358 "ChEMBL COMPOUND" xref: Reaxys:11403922 "Reaxys Registry Number" is_a: CHEBI:38656 relationship: has_role CHEBI:24527 is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:28747 is_a: CHEBI:33860 [Term] id: CHEBI:64045 name: amisulpride def: "A sulfone that is a derivative of an N-pyrrolidinylmethyl-substituted benzamide, also bearing amino and methoxy substituents on the aromatic ring. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects." [] synonym: "amisulprida" RELATED INN [ChemIDplus:] synonym: "Aminosultopride" RELATED [DrugBank:] synonym: "amisulpride" RELATED INN [KEGG DRUG:] synonym: "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide" RELATED [ChemIDplus:] synonym: "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide" RELATED [ChemIDplus:] synonym: "4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "amisulpridum" RELATED INN [ChemIDplus:] synonym: "C17H27N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=NTJOBXMMWNYJFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB06288 "DrugBank" xref: CiteXplore:21176108 "PubMed citation" xref: CiteXplore:22121864 "PubMed citation" xref: CiteXplore:22059694 "PubMed citation" xref: CiteXplore:21663752 "PubMed citation" xref: CiteXplore:21822161 "PubMed citation" xref: Wikipedia:Amisulpride "Wikipedia" xref: CiteXplore:22241281 "PubMed citation" xref: Patent:BE872585 "Patent" xref: CiteXplore:21886905 "PubMed citation" xref: ChEMBL:489011 "ChEMBL COMPOUND" xref: CiteXplore:22035899 "PubMed citation" xref: CiteXplore:21647545 "PubMed citation" xref: Patent:US4401822 "Patent" xref: CiteXplore:22250612 "PubMed citation" xref: CiteXplore:21888613 "PubMed citation" xref: CiteXplore:21852060 "PubMed citation" xref: CiteXplore:21746752 "PubMed citation" xref: CiteXplore:21845006 "PubMed citation" xref: KEGG DRUG:D07310 "KEGG DRUG" xref: CiteXplore:21969105 "PubMed citation" is_a: CHEBI:38260 is_a: CHEBI:33860 relationship: has_role CHEBI:35476 is_a: CHEBI:35850 is_a: CHEBI:22702 is_a: CHEBI:62733 [Term] id: CHEBI:22562 name: anilines is_a: CHEBI:33860 is_a: CHEBI:22712 [Term] id: CHEBI:17296 name: aniline alt_id: CHEBI:40796 alt_id: CHEBI:22561 alt_id: CHEBI:2732 alt_id: CHEBI:13834 def: "An aromatic amine in which an amino functional group is substituted for one of the benzene hydrogens." [] synonym: "Anilin" RELATED [NIST Chemistry WebBook:] synonym: "aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "kyanol" RELATED [NIST Chemistry WebBook:] synonym: "aminobenzene" RELATED [ChemIDplus:] synonym: "aminophen" RELATED [ChemIDplus:] synonym: "benzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "ANILINE" EXACT [PDBeChem:] synonym: "Phenylamine" RELATED [KEGG COMPOUND:] synonym: "Benzenamine" RELATED [KEGG COMPOUND:] synonym: "Aniline" EXACT [KEGG COMPOUND:] synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2796 "Gmelin Registry Number" xref: ChEMBL:113338 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:62-53-3 "CAS Registry Number" xref: CiteXplore:6205897 "PubMed citation" xref: Beilstein:605631 "Beilstein Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: PDBeChem:ANL "PDBeChem" xref: ChemIDplus:62-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C00292 "KEGG COMPOUND" xref: KEGG COMPOUND:62-53-3 "CAS Registry Number" is_a: CHEBI:50471 is_a: CHEBI:22562 [Term] id: CHEBI:48285 name: anilino group synonym: "anilino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5-NH-" RELATED [IUPAC:] synonym: "phenylamino" RELATED [IUPAC:] synonym: "C6H6N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17296 is_a: CHEBI:24433 [Term] id: CHEBI:53758 name: PAP def: "A derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group." [] synonym: "3-(phenylamino)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phenylamino-1,2-propanediol" RELATED [ChemIDplus:] synonym: "3-anilinopropylene glycol" RELATED [ChEBI:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=INHHFZUVCCBNTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5840-15-3 "CAS Registry Number" xref: Beilstein:1103035 "Beilstein Registry Number" is_a: CHEBI:13643 is_a: CHEBI:32863 relationship: has_functional_parent CHEBI:17296 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:53752 name: 1-oleyl-2-linoleyl-PAP def: "A modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." [] synonym: "1-anilino-2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H73NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=XUXGUZSWIDJNES-RQOIEFAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:53758 relationship: has_functional_parent CHEBI:16196 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:53754 name: 1-oleoyl-2-linolenoyl-PAP def: "A modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." [] synonym: "1-[(9Z)-octadec-9-enoyloxy]-3-(phenylamino)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H73NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,31-33,36-37,43,46H,3-5,7,9-11,13,15-16,21-30,34-35,38-41H2,1-2H3/b8-6-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPKBKILETSRLMG-XEKZTXPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:16196 relationship: has_functional_parent CHEBI:53758 relationship: has_functional_parent CHEBI:27432 [Term] id: CHEBI:53755 name: 1-linolenyl-2-linoleyl-PAP def: "A modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3." [] synonym: "N-{2-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]propyl}aniline" RELATED [ChEBI:] synonym: "C45H71NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,31-33,36-37,43,46H,3-4,6,8-10,15-16,21-30,34-35,38-41H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=HXBZLJYQLHNONL-LOYOHVQTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:53758 relationship: has_functional_parent CHEBI:27432 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:61691 name: benzenamine sulfate def: "A sulfamic acid having a phenyl group attached to nitrogen." [] synonym: "phenylamidosulfuric acid" RELATED [ChEBI:] synonym: "N-phenylsulfamic acid" RELATED [ChEBI:] synonym: "phenylsulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-sulphoaminobenzene" RELATED [ChEBI:] synonym: "Phenyl-amidoschwefelsaeure" RELATED [ChEBI:] synonym: "aniline sulfate" RELATED [ChEBI:] synonym: "sulfophenylamine" RELATED [ChEBI:] synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BEHLMOQXOSLGHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06011 "KEGG COMPOUND" xref: Reaxys:2209482 "Reaxys Registry Number" is_a: CHEBI:35719 relationship: has_functional_parent CHEBI:17296 relationship: is_conjugate_acid_of CHEBI:3024 [Term] id: CHEBI:45008 name: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol def: "A dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer)." [] synonym: "(2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQENVZNKXLCDLF-YTWAJWBKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7708917 "Reaxys Registry Number" xref: PDBeChem:PIR "PDBeChem" is_a: CHEBI:46776 relationship: has_functional_parent CHEBI:17296 [Term] id: CHEBI:48975 name: substituted aniline synonym: "substituted anilines" RELATED [ChEBI:] is_a: CHEBI:22562 [Term] id: CHEBI:25550 name: nitroaniline def: "A substituted aniline that carries one or more nitro groups." [] synonym: "nitroanilines" RELATED [ChEBI:] is_a: CHEBI:48975 [Term] id: CHEBI:27864 name: 2,6-dichloro-4-nitroaniline alt_id: CHEBI:19392 alt_id: CHEBI:941 is_a: CHEBI:36683 is_a: CHEBI:25550 [Term] id: CHEBI:17064 name: 4-nitroaniline alt_id: CHEBI:20455 alt_id: CHEBI:1910 alt_id: CHEBI:44545 alt_id: CHEBI:12032 def: "A nitroaniline that has formula C6H6N2O2." [] synonym: "p-nitraniline" RELATED [NIST Chemistry WebBook:] synonym: "4-nitraniline" RELATED [NIST Chemistry WebBook:] synonym: "p-aminonitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-nitrophenylamine" RELATED [NIST Chemistry WebBook:] synonym: "4-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-4-nitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-Nitroaniline" EXACT [KEGG COMPOUND:] synonym: "4-Nitrobenzeneamine" RELATED [KEGG COMPOUND:] synonym: "p-Nitroaniline" RELATED [KEGG COMPOUND:] synonym: "4-NITROANILINE" EXACT [PDBeChem:] synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TYMLOMAKGOJONV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27331 "Gmelin Registry Number" xref: Beilstein:508690 "Beilstein Registry Number" xref: ChEMBL:113467 "ChEMBL COMPOUND" xref: ChemIDplus:100-01-6 "CAS Registry Number" xref: NIST Chemistry WebBook:100-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C02126 "KEGG COMPOUND" xref: KEGG COMPOUND:100-01-6 "CAS Registry Number" xref: PDBeChem:NIT "PDBeChem" is_a: CHEBI:25550 [Term] id: CHEBI:63478 name: 5-\{[4-(\{hydroxy[(4-nitrophenyl)amino]phosphoryl\}methyl)phenyl]amino\}-5-oxopentanoic acid def: "A dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid." [] synonym: "5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N3O7P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N3O7P/c22-17(2-1-3-18(23)24)19-14-6-4-13(5-7-14)12-29(27,28)20-15-8-10-16(11-9-15)21(25)26/h4-11H,1-3,12H2,(H,19,22)(H,23,24)(H2,20,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=UXPGGDODXIFVDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10438624 "PubMed citation" is_a: CHEBI:37773 is_a: CHEBI:35716 is_a: CHEBI:35735 relationship: has_functional_parent CHEBI:17064 relationship: has_functional_parent CHEBI:17859 relationship: has_role CHEBI:59174 [Term] id: CHEBI:48642 name: 4-fluoro-3-nitroaniline def: "A nitroaniline that has formula C6H5FN2O2." [] synonym: "4-fluoro-3-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluoro-3-nitro-aniline" RELATED [Patent:] synonym: "4-Fluoro-3-nitrobenzenamine" RELATED [ChemIDplus:] synonym: "3-Nitro-4-fluoroaniline" RELATED [ChemIDplus:] synonym: "C6H5FN2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LLIOADBCFIXIEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2210199 "Beilstein Registry Number" xref: ChemIDplus:364-76-1 "CAS Registry Number" xref: Patent:EP1852414 "Patent" is_a: CHEBI:25550 is_a: CHEBI:37143 [Term] id: CHEBI:34242 name: 2,4-dinitroaniline def: "A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions." [] synonym: "2,4-dinitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitroanilina" RELATED [ChemIDplus:] synonym: "2,4-dinitroaminobenzene" RELATED [ChEBI:] synonym: "2,4-Dinitrobenzenamine" RELATED [ChemIDplus:] synonym: "2,4-Nitroaniline" RELATED [NIST Chemistry WebBook:] synonym: "1-Amino-2,4-dinitrobenzene" RELATED [KEGG COMPOUND:] synonym: "2,4-Dinitroanilin" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenylamine" RELATED [ChemIDplus:] synonym: "2,4-dinitrobenzeneamine" RELATED [ChEBI:] synonym: "2,4-dinitrobenzenamine" RELATED [ChEBI:] synonym: "C6H5N3O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQOQPGNCGEELI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:97-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C14713 "KEGG COMPOUND" xref: ChemIDplus:97-02-9 "CAS Registry Number" xref: Reaxys:982999 "Reaxys Registry Number" xref: ChEMBL:376505 "ChEMBL COMPOUND" is_a: CHEBI:25550 [Term] id: CHEBI:21742 name: N-isopropylaniline is_a: CHEBI:48975 [Term] id: CHEBI:15783 name: N,N-dimethyl-1,4-phenylenediamine alt_id: CHEBI:7073 alt_id: CHEBI:12422 alt_id: CHEBI:12533 alt_id: CHEBI:21450 def: "A diamine that has formula C8H12N2." [] synonym: "N,N-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyl-1,4-phenylenediamine" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethyl-p-phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "p-Amino-N,N-dimethylaniline" RELATED [KEGG COMPOUND:] synonym: "N,N-dimethyl-1,4-phenylenediamine" EXACT [ChEBI:] synonym: "p-amino-N,N-dimethylaniline" RELATED [ChEBI:] synonym: "N,N-dimethyl-p-phenylenediamine" RELATED [ChEBI:] synonym: "C8H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZORFPDSXLZWJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147819 "ChEMBL COMPOUND" xref: KEGG COMPOUND:99-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C04203 "KEGG COMPOUND" is_a: CHEBI:48975 is_a: CHEBI:23666 [Term] id: CHEBI:25275 name: methylaniline is_a: CHEBI:48975 [Term] id: CHEBI:23806 name: dimethylaniline is_a: CHEBI:25275 [Term] id: CHEBI:27840 name: 2,4-dimethylaniline alt_id: CHEBI:19359 alt_id: CHEBI:917 def: "Aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals." [] synonym: "2,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-xylylamine" RELATED [NIST Chemistry WebBook:] synonym: "asym-m-xylidene" RELATED [ChEBI:] synonym: "2,4-dimethylbenzene-1-amine" RELATED [ChEBI:] synonym: "4-amino-1,3-xylene" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-3-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dimethyl-phenylamine" RELATED [ChEBI:] synonym: "2,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-xylidine" RELATED [ChemIDplus:] synonym: "2,4-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "4-amino-1,3-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-amino-2,4-dimethylbenzene" RELATED [ChemIDplus:] synonym: "m-xylidine" RELATED [ChemIDplus:] synonym: "m-4-xylidine" RELATED [ChemIDplus:] synonym: "4-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2-methyl-p-toluidine" RELATED [ChemIDplus:] synonym: "2,4-DMA" RELATED [KEGG COMPOUND:] synonym: "2,4-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(N)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZZZABOKJQXEBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95-68-1 "CAS Registry Number" xref: NIST Chemistry WebBook:95-68-1 "CAS Registry Number" xref: Beilstein:636243 "Beilstein Registry Number" xref: ChEMBL:1014710 "ChEMBL COMPOUND" xref: KEGG COMPOUND:95-68-1 "CAS Registry Number" xref: KEGG COMPOUND:C11003 "KEGG COMPOUND" is_a: CHEBI:50471 is_a: CHEBI:23806 [Term] id: CHEBI:28738 name: 2,6-dimethylaniline alt_id: CHEBI:956 alt_id: CHEBI:19404 def: "Aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anaesthetics and other chemicals." [] synonym: "vic-m-xylidine" RELATED [ChEBI:] synonym: "2,6-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2-amino-1,3-dimethylbenzene" RELATED [ChemIDplus:] synonym: "o-xylidine" RELATED [ChemIDplus:] synonym: "2,6-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "2-amino-m-xylene" RELATED [ChemIDplus:] synonym: "2,6-xylidine" RELATED [ChemIDplus:] synonym: "1-amino-2,6-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2,6-xylylamine" RELATED [ChemIDplus:] synonym: "2-amino-1,3-xylene" RELATED [ChemIDplus:] synonym: "2,6-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "2,6-DMA" RELATED [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFBMTHBGFGIHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:864677 "ChEMBL COMPOUND" xref: ChemIDplus:87-62-7 "CAS Registry Number" xref: Beilstein:636332 "Beilstein Registry Number" xref: NIST Chemistry WebBook:87-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C11004 "KEGG COMPOUND" xref: KEGG COMPOUND:87-62-7 "CAS Registry Number" is_a: CHEBI:50471 is_a: CHEBI:23806 [Term] id: CHEBI:16269 name: N,N-dimethylaniline alt_id: CHEBI:21452 alt_id: CHEBI:12423 alt_id: CHEBI:7074 def: "A dimethylaniline that has formula C8H11N." [] synonym: "N,N-Dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylaniline" RELATED [ChemIDplus:] synonym: "Dimethylphenylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylphenylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-N-phenylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethylbenzenamine" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "Dimethylaminobenzene" RELATED [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-69-7 "CAS Registry Number" xref: NIST Chemistry WebBook:121-69-7 "CAS Registry Number" xref: ChEMBL:421600 "ChEMBL COMPOUND" xref: KEGG COMPOUND:121-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C02846 "KEGG COMPOUND" is_a: CHEBI:32876 is_a: CHEBI:23806 [Term] id: CHEBI:59990 name: N,N-dimethyl-4-nitrosoaniline def: "The 4-nitroso derivative of N,N-dimethylaniline." [] synonym: "p-(Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:] synonym: "4-Nitrosodimethylaniline" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-nitrosoaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyl-p-nitrosoaniline" RELATED [ChemIDplus:] synonym: "p-(N,N-Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:] synonym: "4-(Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:] synonym: "p-Nitroso dimethylaniline" RELATED [NIST Chemistry WebBook:] synonym: "4-Nitroso-N,N-dimethylaniline" RELATED [SUBMITTER:] synonym: "Paranitrosodimethylanilide" RELATED [ChemIDplus:] synonym: "NDMA" RELATED [SUBMITTER:] synonym: "p-Nitrosodimethylanilide" RELATED [ChemIDplus:] synonym: "Dimethyl(p-nitrosophenyl)amine" RELATED [ChemIDplus:] synonym: "Dimethyl-p-nitrosoaniline" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-4-nitrosoaniline" EXACT [NIST Chemistry WebBook:] synonym: "p-Nitroso-N,N-dimethylaniline" RELATED [ChemIDplus:] synonym: "C8H10N2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CMEWLCATCRTSGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1093377 "ChEMBL COMPOUND" xref: ChemIDplus:138-89-6 "CAS Registry Number" xref: CiteXplore:4335090 "PubMed citation" xref: SUBMITTER:607293 "Beilstein Registry Number" xref: Gmelin:27528 "Gmelin Registry Number" xref: NIST Chemistry WebBook:138-89-6 "CAS Registry Number" is_a: CHEBI:16269 is_a: CHEBI:35800 [Term] id: CHEBI:59991 name: 4-(hydroxylamino)-N,N-dimethylaniline def: "An N,N-dimethylaniline having a hydroxylamino substituent at the 4-position." [] synonym: "N'-hydroxy-4-N,N-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(N,N-dimethylamino)phenylhydroxylamine" RELATED [SUBMITTER:] synonym: "C8H12N2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(NO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OQCYOHPVXHQWSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:4335090 "PubMed citation" xref: Beilstein:1865342 "Beilstein Registry Number" is_a: CHEBI:16269 is_a: CHEBI:24709 [Term] id: CHEBI:17735 name: N,N-dimethylaniline N-oxide alt_id: CHEBI:12424 alt_id: CHEBI:7075 alt_id: CHEBI:21453 def: "A N,N-dimethylaniline that has formula C8H11NO." [] synonym: "dimethyl(phenyl)amine oxide" RELATED [ChEBI:] synonym: "N,N-dimethylaniline N-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylaniline N-oxide" RELATED [ChemIDplus:] synonym: "N,N-Dimethylaniline N-oxide" EXACT [KEGG COMPOUND:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKQUDAOAMBKKQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:874-52-2 "CAS Registry Number" xref: KEGG COMPOUND:C01183 "KEGG COMPOUND" is_a: CHEBI:16269 [Term] id: CHEBI:52272 name: squarylium dye III def: "A squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring." [] synonym: "2-[4-(dimethylamino)phenyl]-4-[4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobut-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N2O2/c1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-12H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HERJDZWHZQOZLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3628357 "Beilstein Registry Number" is_a: CHEBI:23806 relationship: has_role CHEBI:52271 relationship: has_role CHEBI:51217 is_a: CHEBI:59717 [Term] id: CHEBI:39901 name: 3,4-dimethylaniline def: "Aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals." [] synonym: "3,4-dimethylaniline" EXACT [PDBeChem:] synonym: "3,4-dimethylbenzene-1-amine" RELATED [ChEBI:] synonym: "3,4-DIMETHYLANILINE" EXACT [PDBeChem:] synonym: "3,4-xylidine" RELATED [ChemIDplus:] synonym: "3,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dimethylaminobenzene" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "3,4-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "4-amino-o-xylene" RELATED [ChemIDplus:] synonym: "3,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-3,4-dimethylbenzene" RELATED [ChemIDplus:] synonym: "3,4-xylylamine" RELATED [ChemIDplus:] synonym: "4-amino-1,2-dimethylbenzene" RELATED [ChemIDplus:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOLQYFPDPKPQSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:95-64-7 "CAS Registry Number" xref: ChEMBL:792389 "ChEMBL COMPOUND" xref: PDBeChem:34A "PDBeChem" xref: Beilstein:507414 "Beilstein Registry Number" xref: ChemIDplus:95-64-7 "CAS Registry Number" xref: DrugBank:DB03018 "DrugBank" is_a: CHEBI:23806 is_a: CHEBI:50471 [Term] id: CHEBI:518305 name: 2,5-dimethylaniline alt_id: CHEBI:46536 def: "Aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals." [] synonym: "2,5-xylidene" RELATED [ChemIDplus:] synonym: "2,5-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "p-xylidine" RELATED [ChemIDplus:] synonym: "2,5-dimethylbenzeneamine" RELATED [ChEBI:] synonym: "5-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "1-amino-2,5-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2-amino-p-xylene" RELATED [ChEBI:] synonym: "2-amino-1,4-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2,5-xylidine" RELATED [ChEMBL:] synonym: "6-methyl-m-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-1,4-xylene" RELATED [ChemIDplus:] synonym: "p-dimethylaniline" RELATED [ChemIDplus:] synonym: "2,5-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dimethylaniline" EXACT [PDBeChem:] synonym: "2,5-DIMETHYLANILINE" EXACT [PDBeChem:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VOWZNBNDMFLQGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17482318 "PubMed citation" xref: NIST Chemistry WebBook:95-78-3 "CAS Registry Number" xref: DrugBank:DB02163 "DrugBank" xref: Beilstein:2205178 "Beilstein Registry Number" xref: ChemIDplus:95-78-3 "CAS Registry Number" xref: PDBeChem:XYD "PDBeChem" is_a: CHEBI:23806 is_a: CHEBI:50471 [Term] id: CHEBI:28829 name: aminophenol alt_id: CHEBI:22521 alt_id: CHEBI:2658 synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyaniline" RELATED [ChEBI:] synonym: "aminobenzenol" RELATED [ChEBI:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:27598-85-2 "CAS Registry Number" is_a: CHEBI:48975 [Term] id: CHEBI:55443 name: N-(p-hydroxyphenyl)glycine def: "A compound comprising a glycine core with a 4-hydroxyphenyl substituent, and used as a photographic developing agent." [] synonym: "N-4-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "Hydroxyphenyl glycine" RELATED [ChemIDplus:] synonym: "NPHPG" RELATED [ChEBI:] synonym: "N-(4-hydroxyphenyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Photoglycine" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenylaminoacetic acid" RELATED [ChemIDplus:] synonym: "4-(Carboxymethylamino)phenol" RELATED [ChemIDplus:] synonym: "p-Hydroxyanilinoacetic acid" RELATED [ChemIDplus:] synonym: "Glycin" RELATED [ChemIDplus:] synonym: "N-PHPG" RELATED [ChEBI:] synonym: "p-Hydroxyphenylglycine" RELATED [ChemIDplus:] synonym: "PHPG" RELATED [ChEBI:] synonym: "p-Hydroxyphenyl glycine" RELATED [ChemIDplus:] synonym: "N-p-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "D,L-(4-hydroxyphenyl)glycine" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WRUZLCLJULHLEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122-87-2 "CAS Registry Number" xref: Beilstein:2096195 "Beilstein Registry Number" xref: CiteXplore:7544181 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" xref: CiteXplore:7716788 "PubMed citation" relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:28829 [Term] id: CHEBI:18112 name: 2-aminophenol alt_id: CHEBI:39779 alt_id: CHEBI:11527 alt_id: CHEBI:19476 alt_id: CHEBI:1023 def: "The one of three amino derivatives of phenol which has the single amino substituent located ortho to the phenolic -OH group." [] synonym: "o-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "2-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINOPHENOL" EXACT [PDBeChem:] synonym: "o-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyaniline" RELATED [KEGG COMPOUND:] synonym: "2-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "2-Aminobenzenol" RELATED [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAWCLOXVUBKRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:606075 "Gmelin Registry Number" xref: ChEMBL:135130 "ChEMBL COMPOUND" xref: Gmelin:26978 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-55-6 "CAS Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: ChemIDplus:95-55-6 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: PDBeChem:2AF "PDBeChem" xref: ChEBI:c0316 "UM-BBD compID" xref: KEGG COMPOUND:95-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C01987 "KEGG COMPOUND" is_a: CHEBI:28829 [Term] id: CHEBI:28924 name: 3-aminophenol alt_id: CHEBI:19965 alt_id: CHEBI:10585 def: "The one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group." [] synonym: "3-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "m-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "3-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWLKGDAVCFYWJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:591-27-5 "CAS Registry Number" xref: Gmelin:2913 "Gmelin Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: NIST Chemistry WebBook:591-27-5 "CAS Registry Number" xref: Beilstein:636059 "Beilstein Registry Number" xref: ChEMBL:105425 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05058 "KEGG COMPOUND" xref: KEGG COMPOUND:591-27-5 "CAS Registry Number" is_a: CHEBI:28829 [Term] id: CHEBI:17602 name: 4-aminophenol alt_id: CHEBI:12001 alt_id: CHEBI:1856 alt_id: CHEBI:40037 alt_id: CHEBI:20395 def: "The one of three amino derivatives of phenol which has the single amino substituent located para to the phenolic -OH group." [] synonym: "p-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "4-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobenzenol" RELATED [KEGG COMPOUND:] synonym: "p-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "4-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyaniline" RELATED [KEGG COMPOUND:] synonym: "4-AMINOPHENOL" EXACT [PDBeChem:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-30-8 "CAS Registry Number" xref: ChEMBL:278581 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:123-30-8 "CAS Registry Number" xref: Beilstein:385836 "Beilstein Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:2926 "Gmelin Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: KEGG COMPOUND:123-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C02372 "KEGG COMPOUND" xref: PDBeChem:4NL "PDBeChem" xref: UM-BBD:c0090 "UM-BBD compID" is_a: CHEBI:28829 [Term] id: CHEBI:55416 name: 4-methylaminophenol def: "The N-methyl derivative of 4-aminophenol." [] synonym: "Paramethylaminophenol" RELATED [ChemIDplus:] synonym: "N-Methyl-4-aminophenol" RELATED [ChemIDplus:] synonym: "p-(Methylamino)phenol" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol" RELATED [ChemIDplus:] synonym: "N-Methyl-p-aminophenol" RELATED [ChemIDplus:] synonym: "4-(methylamino)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Metol" RELATED [ChemIDplus:] synonym: "n-Methyl-p-aminophenol" RELATED [ChemIDplus:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIQGRISGKSVAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-75-4 "CAS Registry Number" xref: Beilstein:1363740 "Beilstein Registry Number" xref: Gmelin:694338 "Gmelin Registry Number" xref: CiteXplore:9874021 "PubMed citation" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:17602 [Term] id: CHEBI:27880 name: 2,6-Diethylaniline alt_id: CHEBI:19397 alt_id: CHEBI:950 is_a: CHEBI:48975 [Term] id: CHEBI:24069 name: fluoroaniline is_a: CHEBI:37143 is_a: CHEBI:48975 [Term] id: CHEBI:27526 name: 2-fluoroaniline alt_id: CHEBI:39639 alt_id: CHEBI:1095 alt_id: CHEBI:422230 alt_id: CHEBI:19575 def: "A derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate" [] synonym: "2-fluorobenzenamine" RELATED [ChemIDplus:] synonym: "2-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "o-aminofluorobenzene" RELATED [ChEBI:] synonym: "1-amino-2-fluorobenzene" RELATED [ChemIDplus:] synonym: "o-fluoroaniline" RELATED [ChemIDplus:] synonym: "2-fluoroaniline" EXACT [PDBeChem:] synonym: "2-FLUOROANILINE" EXACT [PDBeChem:] synonym: "2-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "2-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "C6H6FN" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZQXOJYPFINKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1524219 "Beilstein Registry Number" xref: NIST Chemistry WebBook:348-54-9 "CAS Registry Number" xref: ChemIDplus:348-54-9 "CAS Registry Number" xref: DrugBank:DB02403 "DrugBank" xref: PDBeChem:1AN "PDBeChem" xref: KEGG COMPOUND:C11010 "KEGG COMPOUND" xref: KEGG COMPOUND:348-54-9 "CAS Registry Number" is_a: CHEBI:50471 is_a: CHEBI:24069 [Term] id: CHEBI:27873 name: 3-fluoroaniline alt_id: CHEBI:1503 alt_id: CHEBI:20019 alt_id: CHEBI:190253 def: "A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate." [] synonym: "m-fluoroaniline" RELATED [ChEBI:] synonym: "3-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-fluorobenzenamine" RELATED [ChEBI:] synonym: "3-fluoranilin" RELATED [ChemIDplus:] synonym: "m-aminofluorobenzene" RELATED [ChEBI:] synonym: "1-amino-3-fluorobenzene" RELATED [ChEBI:] synonym: "m-fluorophenylamine" RELATED [ChEBI:] synonym: "3-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "3-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "C6H6FN" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZVQQUVWFIZUBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1305471 "Beilstein Registry Number" xref: NIST Chemistry WebBook:372-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C11013 "KEGG COMPOUND" xref: KEGG COMPOUND:372-19-0 "CAS Registry Number" is_a: CHEBI:50471 is_a: CHEBI:24069 [Term] id: CHEBI:28546 name: 4-fluoroaniline alt_id: CHEBI:142402 alt_id: CHEBI:1827 alt_id: CHEBI:20362 def: "A derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators." [] synonym: "1-amino-4-fluorobenzene" RELATED [ChemIDplus:] synonym: "p-fluoroaniline" RELATED [ChemIDplus:] synonym: "4-fluorobenzenamine" RELATED [ChemIDplus:] synonym: "p-aminofluorobenzene" RELATED [ChEBI:] synonym: "4-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "4-fluoroaniline" EXACT [ChEMBL:] synonym: "4-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "C6H6FN" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZCOLNOCZKSDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:371-40-4 "CAS Registry Number" xref: ChemIDplus:371-40-4 "CAS Registry Number" xref: Beilstein:742030 "Beilstein Registry Number" xref: KEGG COMPOUND:371-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C11014 "KEGG COMPOUND" is_a: CHEBI:50471 is_a: CHEBI:24069 [Term] id: CHEBI:566836 name: 3-fluorobenzenaminium is_a: CHEBI:24069 is_a: CHEBI:50471 [Term] id: CHEBI:566837 name: 4-fluorobenzenaminium is_a: CHEBI:50471 is_a: CHEBI:24069 [Term] id: CHEBI:566835 name: 2-fluorobenzenaminium is_a: CHEBI:24069 is_a: CHEBI:50471 [Term] id: CHEBI:23130 name: chloroaniline is_a: CHEBI:36683 is_a: CHEBI:48975 [Term] id: CHEBI:28124 name: 4,4'-Methylene-bis-(2-chloroaniline) alt_id: CHEBI:1741 alt_id: CHEBI:20264 is_a: CHEBI:23130 [Term] id: CHEBI:20331 name: 4-chloroaniline alt_id: CHEBI:34397 alt_id: CHEBI:116809 def: "Aniline substituted at the para position by a chloro group." [] synonym: "4-Amino-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Chloroaniline" RELATED [ChemIDplus:] synonym: "4-Chlorobenzenamine" RELATED [ChemIDplus:] synonym: "para-Chloroaniline" RELATED [ChemIDplus:] synonym: "4-Chloroaniline" EXACT [KEGG COMPOUND:] synonym: "1-Amino-4-chlorobenzene" RELATED [KEGG COMPOUND:] synonym: "4-Chloro-phenylamine" RELATED [ChEMBL:] synonym: "C6H6ClN" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSNSCYSYFYORTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106-47-8 "CAS Registry Number" xref: ChEBI:c0766 "UM-BBD compID" xref: Beilstein:471359 "Beilstein Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:106-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C14450 "KEGG COMPOUND" is_a: CHEBI:23130 [Term] id: CHEBI:23696 name: dichloroaniline synonym: "dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloroanilines" RELATED [ChemIDplus:] synonym: "Dichloranilin" RELATED [ChEBI:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27134-27-6 "CAS Registry Number" is_a: CHEBI:23130 [Term] id: CHEBI:46635 name: 2,4-dichloroaniline alt_id: CHEBI:19347 alt_id: CHEBI:34239 def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "o,p-dichloroaniline" RELATED [ChemIDplus:] synonym: "2,4-Dichloranilin" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dichlorobenzenamine" RELATED [UM-BBD:] synonym: "1-amino-2,4-dichlorobenzene" RELATED [UM-BBD:] synonym: "2,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorophenylamine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "2,4-DCA" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQCMTOWTPBNWDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1052704 "ChEMBL COMPOUND" xref: UM-BBD:c0765 "UM-BBD compID" xref: Gmelin:201203 "Gmelin Registry Number" xref: ChemIDplus:554-00-7 "CAS Registry Number" xref: Beilstein:386422 "Beilstein Registry Number" xref: NIST Chemistry WebBook:554-00-7 "CAS Registry Number" xref: KEGG COMPOUND:554-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C14419 "KEGG COMPOUND" is_a: CHEBI:23696 [Term] id: CHEBI:16767 name: 3,4-dichloroaniline alt_id: CHEBI:11688 alt_id: CHEBI:1371 alt_id: CHEBI:19872 def: "A dichloroaniline having the two chloro-substituents at the 3- and 4-positions." [] synonym: "m,p-dichloroaniline" RELATED [ChemIDplus:] synonym: "3,4-dichloraniline" RELATED [NIST Chemistry WebBook:] synonym: "3,4-DCA" RELATED [ChemIDplus:] synonym: "3,4-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dichloroaniline" RELATED [ChemIDplus:] synonym: "1-amino-3,4-dichlorobenzene" RELATED [ChemIDplus:] synonym: "3,4-Dichloranilin" RELATED [ChemIDplus:] synonym: "3,4-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDYWXFYBZPNOFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:95-76-1 "CAS Registry Number" xref: Gmelin:602350 "Gmelin Registry Number" xref: ChEMBL:843697 "ChEMBL COMPOUND" xref: Beilstein:636837 "Beilstein Registry Number" xref: KEGG COMPOUND:C02791 "KEGG COMPOUND" xref: KEGG COMPOUND:95-76-1 "CAS Registry Number" xref: ChemIDplus:95-76-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:35290 relationship: has_role CHEBI:53000 is_a: CHEBI:23696 [Term] id: CHEBI:19904 name: 3,5-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "3,5-dichlorobenzenamine" RELATED [UM-BBD:] synonym: "3,5-Dichloranilin" RELATED [ChEBI:] synonym: "3,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "m-dichloroaniline" RELATED [UM-BBD:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQRLKWGPEVNVHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0636 "UM-BBD compID" xref: ChemIDplus:626-43-7 "CAS Registry Number" xref: NIST Chemistry WebBook:626-43-7 "CAS Registry Number" xref: ChEMBL:975092 "ChEMBL COMPOUND" xref: Beilstein:636492 "Beilstein Registry Number" xref: Gmelin:363409 "Gmelin Registry Number" is_a: CHEBI:23696 [Term] id: CHEBI:34245 name: 2,5-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "2-amino-1,4-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-Amino-2,5-dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "2,5-dichlorobenzeneamine" RELATED [ChemIDplus:] synonym: "2,5-Dichloranilin" RELATED [NIST Chemistry WebBook:] synonym: "2,5-DCA" RELATED [KEGG COMPOUND:] synonym: "2,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "2,5-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dichloro-1-aminobenzene" RELATED [ChemIDplus:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVYGCQXNNJPXSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1447438 "Beilstein Registry Number" xref: Gmelin:601975 "Gmelin Registry Number" xref: ChEMBL:930090 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14712 "KEGG COMPOUND" xref: ChemIDplus:95-82-9 "CAS Registry Number" xref: NIST Chemistry WebBook:95-82-9 "CAS Registry Number" xref: KEGG COMPOUND:95-82-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:28618 is_a: CHEBI:23696 [Term] id: CHEBI:46630 name: 2,6-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "2,6-Dichloranilin" RELATED [ChEBI:] synonym: "2,6-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMFXJULNGEPOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:775084 "Beilstein Registry Number" xref: ChEMBL:135371 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:608-31-1 "CAS Registry Number" xref: ChemIDplus:608-31-1 "CAS Registry Number" xref: Gmelin:201088 "Gmelin Registry Number" is_a: CHEBI:23696 [Term] id: CHEBI:46631 name: clonidine synonym: "Catapres-TTS" RELATED BRAND_NAME [IUPHAR:] synonym: "clonidinum" RELATED INN [ChEBI:] synonym: "clonidine" RELATED INN [ChemIDplus:] synonym: "clonidina" RELATED INN [WHO MedNet:] synonym: "clonidine" RELATED INN [WHO MedNet:] synonym: "Clonidin" RELATED [ChemIDplus:] synonym: "Catarpres-TTS" RELATED BRAND_NAME [IUPHAR:] synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:] xref: CiteXplore:21399902 "PubMed citation" xref: ChemIDplus:4205-90-7 "CAS Registry Number" xref: DrugBank:DB00575 "DrugBank" xref: CiteXplore:11682401 "PubMed citation" xref: CiteXplore:15883756 "PubMed citation" xref: CiteXplore:19328116 "PubMed citation" xref: Patent:US3202660 "Patent" xref: CiteXplore:18986614 "PubMed citation" xref: CiteXplore:16863391 "PubMed citation" xref: CiteXplore:21525113 "PubMed citation" relationship: has_functional_parent CHEBI:46630 is_a: CHEBI:36683 is_a: CHEBI:24436 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35569 [Term] id: CHEBI:3757 name: clonidine (imino form) def: "A clonidine that has formula C9H9Cl2N3." [] synonym: "2,6-dichloro-N-imidazolidin-2-ylideneaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorophenyl)imino]imidazoline" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dichloro-N-2-imidazolidinylidenebenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H9Cl2N3" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1cccc(Cl)c1N=C1NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:746076 "Beilstein Registry Number" xref: Wikipedia:Clonidine "Wikipedia" xref: NIST Chemistry WebBook:4205-90-7 "CAS Registry Number" xref: KEGG DRUG:D00281 "KEGG DRUG" xref: Beilstein:746077 "Beilstein Registry Number" xref: ChEMBL:127609 "ChEMBL COMPOUND" is_a: CHEBI:46631 relationship: is_tautomer_of CHEBI:46632 [Term] id: CHEBI:46632 name: clonidine (amino form) def: "An imidazoline that has formula C9H9Cl2N3." [] synonym: "2-(2,6-dichloroanilino)-2-imidazoline" RELATED [ChemIDplus:] synonym: "N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2)" RELATED [ChemIDplus:] synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(Cl)c1NC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4205-90-7 "CAS Registry Number" xref: Beilstein:883415 "Beilstein Registry Number" is_a: CHEBI:46631 relationship: is_tautomer_of CHEBI:3757 is_a: CHEBI:53094 [Term] id: CHEBI:46636 name: 2,3-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "2,3-dichlorobenzenamine" RELATED [ChemIDplus:] synonym: "2,3-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dichloranilin" RELATED [ChEBI:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRPSAOUFIJSKOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:608-27-5 "CAS Registry Number" xref: Gmelin:601687 "Gmelin Registry Number" xref: ChemIDplus:608-27-5 "CAS Registry Number" xref: ChEMBL:1330294 "ChEMBL COMPOUND" xref: Beilstein:472027 "Beilstein Registry Number" is_a: CHEBI:23696 [Term] id: CHEBI:37824 name: 3-chloro-p-toluidine def: "A chloroaniline that has formula C7H8ClN." [] synonym: "2-Chloro-4-aminotoluene" RELATED [ChemIDplus:] synonym: "3-Chloro-4-methylphenylamine" RELATED [ChemIDplus:] synonym: "3-chloro-4-methylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-3-chloro-4-methylbenzene" RELATED [ChemIDplus:] synonym: "3-Chloro-4-methylbenzenamine" RELATED [ChemIDplus:] synonym: "C7H8ClN" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQKFYFNZSHWXAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95-74-9 "CAS Registry Number" xref: ChEMBL:898221 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:95-74-9 "CAS Registry Number" xref: Beilstein:636511 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37825 is_a: CHEBI:23130 relationship: has_role CHEBI:33289 [Term] id: CHEBI:59245 name: 5-amino-2-chlorobenzotrifluoride def: "The 3-trifluoromethyl derivative of 4-chloroaniline." [] synonym: "4-Chloro-3-(trifluoromethyl)aniline" RELATED [ChemIDplus:] synonym: "5-Amino-2-chlorobenzotrifluoride" EXACT [NIST Chemistry WebBook:] synonym: "4-chloro-3-(trifluoromethyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-3-(trifluoromethyl)benzenamine" RELATED [ChemIDplus:] synonym: "6-Chloro-3-aminobenzotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "ACBT" RELATED [ChEBI:] synonym: "4-chloro-alpha,alpha,alpha-trifluoro-m-toluidine" RELATED [ChemIDplus:] synonym: "3-(Trifluoromethyl)-4-chloroaniline" RELATED [ChemIDplus:] synonym: "C7H5ClF3N" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(Cl)c(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPDJZINBYYZRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:320-51-4 "CAS Registry Number" xref: Beilstein:641588 "Beilstein Registry Number" xref: CiteXplore:8841454 "PubMed citation" xref: Gmelin:1778143 "Gmelin Registry Number" xref: ChemIDplus:320-51-4 "CAS Registry Number" is_a: CHEBI:23130 is_a: CHEBI:37143 relationship: has_role CHEBI:53000 [Term] id: CHEBI:48973 name: 4-methoxy-2-nitroaniline def: "A substituted 3-nitroanisole that has formula C7H8N2O3." [] synonym: "2-Nitro-p-anisidine" RELATED [ChemIDplus:] synonym: "4-methoxy-2-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMJFXFXQAFGBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:880318 "Beilstein Registry Number" xref: NIST Chemistry WebBook:96-96-8 "CAS Registry Number" xref: ChemIDplus:96-96-8 "CAS Registry Number" is_a: CHEBI:48974 is_a: CHEBI:48975 [Term] id: CHEBI:48977 name: 2-methoxy-5-nitroaniline def: "A substituted 4-nitroanisole that has formula C7H8N2O3." [] synonym: "5-Nitro-o-anisidine" RELATED [ChemIDplus:] synonym: "2-Methoxy-5-nitrobenzenamine" RELATED [ChemIDplus:] synonym: "Fast Scarlet R" RELATED [ChemIDplus:] synonym: "2-methoxy-5-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "Azoamine Scarlet K" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-1-methoxy-4-nitrobenzene" RELATED [ChemIDplus:] synonym: "2-Amino-4-nitroanisole" RELATED [ChemIDplus:] synonym: "5-Nitro-2-methoxyaniline" RELATED [ChemIDplus:] synonym: "C7H8N2O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(cc1N)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIPDVSLAMPAWTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:879620 "Beilstein Registry Number" xref: ChEMBL:274018 "ChEMBL COMPOUND" xref: ChemIDplus:99-59-2 "CAS Registry Number" xref: NIST Chemistry WebBook:99-59-2 "CAS Registry Number" is_a: CHEBI:48976 is_a: CHEBI:48975 [Term] id: CHEBI:51615 name: 4-dimethylamino-4'-nitrostilbene def: "A substituted aniline that has formula C16H16N2O2." [] synonym: "Amino-Nitrostilbene" RELATED [ChEBI:] synonym: "Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)vinyl]aniline" RELATED [ChEBI:] synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N2O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLSIZITFJRWPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1820958 "Beilstein Registry Number" xref: ChemIDplus:4584-57-0 "CAS Registry Number" is_a: CHEBI:48975 relationship: has_role CHEBI:51217 [Term] id: CHEBI:55545 name: 4-hydroxy-2,6-dimethylaniline def: "An aniline derivative carrying 4-hydroxy and 2,-6-dimethyl substituents; a urinary metabolite of lidocaine." [] synonym: "4-amino-3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2,6-dimethylaniline" EXACT [ChemIDplus:] synonym: "4-Amino-3,5-xylenol" RELATED [ChemIDplus:] synonym: "1,3-Dimethyl-2-amino-5-xylenol" RELATED [ChemIDplus:] synonym: "4-Amino-3,5-dimethylphenol" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-aminophenol" RELATED [ChemIDplus:] synonym: "C8H11NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(C)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2082260 "Beilstein Registry Number" xref: CiteXplore:7955068 "PubMed citation" xref: ChemIDplus:3096-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C16570 "KEGG COMPOUND" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:3096-70-6 "CAS Registry Number" relationship: has_role CHEBI:49103 is_a: CHEBI:48975 is_a: CHEBI:33853 [Term] id: CHEBI:3032 name: benzonatate def: "The ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant." [] synonym: "benzonatato" RELATED INN [DrugBank:] synonym: "benzonatate" RELATED INN [KEGG DRUG:] synonym: "benzonatatum" RELATED INN [DrugBank:] synonym: "2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate" RELATED [DrugBank:] synonym: "4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester" RELATED [ChEBI:] synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate" RELATED [ChEBI:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate" RELATED [ChEBI:] synonym: "p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester" RELATED [ChEBI:] synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate" RELATED [ChEBI:] synonym: "benzononatine" RELATED [ChemIDplus:] synonym: "C30H53NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00868 "DrugBank" xref: KEGG DRUG:D00242 "KEGG DRUG" xref: ChemIDplus:104-31-4 "CAS Registry Number" xref: Beilstein:6897154 "Beilstein Registry Number" xref: KEGG DRUG:104-31-4 "CAS Registry Number" xref: Patent:US2714608 "Patent" xref: ChEMBL:898263 "ChEMBL COMPOUND" is_a: CHEBI:36054 is_a: CHEBI:48975 is_a: CHEBI:32863 relationship: has_role CHEBI:51177 relationship: has_functional_parent CHEBI:521021 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:59168 [Term] id: CHEBI:240107 name: bromfenac def: "Amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." [] synonym: "bromfenacum" RELATED INN [ChemIDplus:] synonym: "[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid" RELATED [ChEMBL:] synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "bromfenac" RELATED INN [ChemIDplus:] synonym: "bromfenaco" RELATED INN [ChemIDplus:] synonym: "C15H12BrNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07541 "KEGG DRUG" xref: DrugBank:DB00963 "DrugBank" xref: Patent:US4683242 "Patent" xref: Wikipedia:Bromfenac "Wikipedia" xref: Beilstein:8335547 "Beilstein Registry Number" xref: Patent:EP221753 "Patent" xref: ChemIDplus:91714-94-2 "CAS Registry Number" is_a: CHEBI:22726 is_a: CHEBI:48975 is_a: CHEBI:33856 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: is_conjugate_acid_of CHEBI:59175 is_a: CHEBI:37141 [Term] id: CHEBI:309594 name: oxybuprocaine def: "An ester-based local anaesthetic (ester \"caine\") in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond." [] synonym: "4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid" RELATED [ChemIDplus:] synonym: "BENOXINATE" RELATED [ChEMBL:] synonym: "oxibuprocaina" RELATED INN [ChemIDplus:] synonym: "oxybuprocaine" RELATED INN [ChemIDplus:] synonym: "Benoxil" RELATED [ChemIDplus:] synonym: "Butoxyaminobenzoyldiethylaminoethanol" RELATED [ChemIDplus:] synonym: "Oxybucaine" RELATED [ChemIDplus:] synonym: "4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester" RELATED [ChEMBL:] synonym: "4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester" RELATED [ChemIDplus:] synonym: "Oxyriprocaine" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benoxinate" RELATED [DrugBank:] synonym: "oxybuprocainum" RELATED INN [ChemIDplus:] synonym: "C17H28N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CMHHMUWAYWTMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00892 "DrugBank" xref: NIST Chemistry WebBook:99-43-4 "CAS Registry Number" xref: ChemIDplus:99-43-4 "CAS Registry Number" xref: Wikipedia:Benoxinate "Wikipedia" xref: Beilstein:2288926 "Beilstein Registry Number" xref: KEGG DRUG:D08319 "KEGG DRUG" xref: Patent:GB654484 "Patent" xref: CiteXplore:9989796 "PubMed citation" xref: CiteXplore:9013953 "PubMed citation" is_a: CHEBI:36054 relationship: has_role CHEBI:36333 relationship: has_functional_parent CHEBI:52153 is_a: CHEBI:50996 is_a: CHEBI:48975 is_a: CHEBI:46668 [Term] id: CHEBI:107736 name: metoclopramide alt_id: CHEBI:6898 def: "Metoclopramide is a primary amide resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine." [] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide" RELATED [ChEMBL:] synonym: "metoclopramide" RELATED INN [ChemIDplus:] synonym: "Reliveran" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide" RELATED [ChemIDplus:] synonym: "Elieten" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide" RELATED [ChemIDplus:] synonym: "metoclopramidum" RELATED INN [ChemIDplus:] synonym: "metoclopramida" RELATED INN [ChemIDplus:] synonym: "2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide" RELATED [ChemIDplus:] synonym: "2-methoxy-5-chloroprocainamide" RELATED [ChemIDplus:] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1884366 "Reaxys Registry Number" xref: Patent:US3177252 "Patent" xref: KEGG DRUG:D00726 "KEGG DRUG" xref: KEGG DRUG:364-62-5 "CAS Registry Number" xref: ChemIDplus:364-62-5 "CAS Registry Number" xref: Wikipedia:Metoclopramide "Wikipedia" xref: DrugBank:DB01233 "DrugBank" xref: Patent:BE620543 "Patent" is_a: CHEBI:33256 is_a: CHEBI:50996 is_a: CHEBI:48975 is_a: CHEBI:36683 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:55324 relationship: is_conjugate_base_of CHEBI:61170 [Term] id: CHEBI:61114 name: N-(4-aminobenzoyl)-L-glutamic acid def: "A dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid." [] synonym: "N-(4-aminobenzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-aminobenzoyl)glutamic acid" RELATED [ChemIDplus:] synonym: "L-N-(p-aminobenzoyl)glutamic acid" RELATED [ChemIDplus:] synonym: "p-aminobenzoyl-L-glutamic acid" RELATED [ChemIDplus:] synonym: "4-aminobenzoylglutamic acid" RELATED [ChemIDplus:] synonym: "C12H14N2O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2816320 "Reaxys Registry Number" xref: ChemIDplus:4271-30-1 "CAS Registry Number" is_a: CHEBI:35692 is_a: CHEBI:46761 is_a: CHEBI:48975 relationship: is_conjugate_acid_of CHEBI:60903 is_a: CHEBI:24315 [Term] id: CHEBI:61203 name: anileridine def: "A piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group." [] synonym: "N-beta-(p-aminophenyl)ethylnormeperidine" RELATED [ChemIDplus:] synonym: "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine" RELATED [ChemIDplus:] synonym: "ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate" RELATED [ChemIDplus:] synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate" RELATED [ChemIDplus:] synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "anileridinum" RELATED INN [ChemIDplus:] synonym: "anileridina" RELATED INN [ChemIDplus:] synonym: "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate" RELATED [ChemIDplus:] synonym: "anileridine" RELATED INN [ChemIDplus:] synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:144-14-9 "CAS Registry Number" xref: Patent:US2966490 "Patent" xref: KEGG DRUG:D02941 "KEGG DRUG" xref: KEGG DRUG:144-14-9 "CAS Registry Number" xref: ChEMBL:775298 "ChEMBL COMPOUND" xref: Reaxys:331255 "Reaxys Registry Number" xref: DrugBank:DB00913 "DrugBank" xref: ChemIDplus:144-14-9 "CAS Registry Number" xref: Wikipedia:Anileridine "Wikipedia" is_a: CHEBI:46668 is_a: CHEBI:48630 is_a: CHEBI:48975 relationship: has_role CHEBI:35482 relationship: is_conjugate_base_of CHEBI:61207 relationship: has_functional_parent CHEBI:61209 [Term] id: CHEBI:61209 name: N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid def: "A piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group." [] synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid" RELATED [ChEBI:] synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2/c21-18-8-6-16(7-9-18)10-13-22-14-11-20(12-15-22,19(23)24)17-4-2-1-3-5-17/h1-9H,10-15,21H2,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=MECKFKIUTIDCPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33709 is_a: CHEBI:26148 is_a: CHEBI:48975 [Term] id: CHEBI:20550 name: 5-aminosalicylaldehyde def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group." [] synonym: "5-amino-2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc(N)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLZAJPXLXRFAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3235403 "Reaxys Registry Number" xref: ChEBI:c0747 "UM-BBD compID" relationship: has_functional_parent CHEBI:16008 is_a: CHEBI:22698 is_a: CHEBI:33853 is_a: CHEBI:48975 is_a: CHEBI:50994 [Term] id: CHEBI:63030 name: p-aminophenyl alpha-D-mannoside def: "An alpha-D-mannoside having 4-aminophenyl as the anomeric substituent." [] synonym: "4-aminophenyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-OC6H4NH2" RELATED [ChEBI:] synonym: "4-aminophenyl alpha-D-mannoside" RELATED [ChEBI:] synonym: "p-aminophenyl alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "alpha-D-Manp-OC6H4NH2" RELATED [ChEBI:] synonym: "4-Aminophenylmannoside" RELATED [ChemIDplus:] synonym: "C12H17NO6" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIAKOEWBCMPCQR-GCHJQGSQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:89668 "Reaxys Registry Number" xref: ChEMBL:751150 "ChEMBL COMPOUND" xref: ChemIDplus:34213-86-0 "CAS Registry Number" xref: CiteXplore:15585860 "PubMed citation" is_a: CHEBI:27535 is_a: CHEBI:48975 [Term] id: CHEBI:9337 name: sulfathiazole def: "A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "2-(p-Aminobenzenesulfonamido)thiazole" RELATED [ChemIDplus:] synonym: "Sulfanilamidothiazole" RELATED [ChemIDplus:] synonym: "sulfathiazolum" RELATED INN [ChemIDplus:] synonym: "2-(p-Aminobenzenesulphonamido)thiazole" RELATED [ChemIDplus:] synonym: "2-(Sulfanilylamino)thiazole" RELATED [ChemIDplus:] synonym: "2-Sulfanilamidothiazol" RELATED [ChemIDplus:] synonym: "N(1)-2-Thiazolylsulfanilamide" RELATED [ChemIDplus:] synonym: "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Sulfanilamidothiazole" RELATED [ChemIDplus:] synonym: "2-Sulfonamidothiazole" RELATED [ChemIDplus:] synonym: "sulfathiazol" RELATED INN [ChemIDplus:] synonym: "Sulphathiazole" RELATED [ChemIDplus:] synonym: "4-Amino-N-2-thiazolylbenzenesulfonamide" RELATED [ChemIDplus:] synonym: "Sulfatiazol" RELATED INN [ChemIDplus:] synonym: "sulfathiazole" RELATED INN [KEGG DRUG:] synonym: "C9H9N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11169 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-14-0 "CAS Registry Number" xref: KEGG COMPOUND:72-14-0 "CAS Registry Number" xref: ChemIDplus:72-14-0 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Patent:GB517272 "Patent" xref: Beilstein:226178 "Beilstein Registry Number" xref: Gmelin:218965 "Gmelin Registry Number" xref: KEGG DRUG:D01047 "KEGG DRUG" xref: KEGG DRUG:72-14-0 "CAS Registry Number" xref: ChEMBL:102095 "ChEMBL COMPOUND" xref: Patent:US2362087 "Patent" xref: Wikipedia:Sulfathiazole "Wikipedia" is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:35441 is_a: CHEBI:35358 is_a: CHEBI:48975 [Term] id: CHEBI:9309 name: N-succinylsulfathiazole relationship: has_functional_parent CHEBI:9337 is_a: CHEBI:38418 [Term] id: CHEBI:63845 name: sulfacetamide def: "A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen." [] synonym: "sulfacetamide" RELATED INN [KEGG DRUG:] synonym: "Sulphacetamide" RELATED [ChemIDplus:] synonym: "N-[(4-aminophenyl)sulfonyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-acetylsulfanilamide" RELATED [ChemIDplus:] synonym: "N-Acetylsulfanilamide" RELATED [DrugBank:] synonym: "Acetosulfamine" RELATED [ChemIDplus:] synonym: "p-Aminobenzenesulfonoacetamide" RELATED [NIST Chemistry WebBook:] synonym: "Sulfanilazetamid" RELATED [ChemIDplus:] synonym: "N-((p-Aminophenyl)sulfonyl)acetamide" RELATED [ChemIDplus:] synonym: "N-Sulphanilylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "sulfacetamida" RELATED INN [ChemIDplus:] synonym: "N-(p-Aminobenzenesulfonyl)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "N-[(p-Aminophenyl)sulfonyl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "p-Aminobenzenesulfonacetamide" RELATED [DrugBank:] synonym: "Sulphacetamidum" RELATED [ChemIDplus:] synonym: "sulfacetamidum" RELATED INN [ChemIDplus:] synonym: "N(1)-acetyl-4-aminophenylsulfonamide" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-aminobenzenesulfonamide" RELATED [ChemIDplus:] synonym: "N-Sulfanilylacetamide" RELATED [DrugBank:] synonym: "N'-Acetylsulfanilamide" RELATED [DrugBank:] synonym: "C8H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NS(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKIVFJLNDNKQPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05947 "KEGG DRUG" xref: NIST Chemistry WebBook:144-80-9 "CAS Registry Number" xref: ChemIDplus:144-80-9 "CAS Registry Number" xref: DrugBank:DB00634 "DrugBank" xref: ChEMBL:102525 "ChEMBL COMPOUND" xref: Reaxys:981718 "Reaxys Registry Number" xref: ChemIDplus:981718 "Beilstein Registry Number" xref: Wikipedia:Sulfacetamide "Wikipedia" xref: CiteXplore:21486528 "PubMed citation" is_a: CHEBI:48975 relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:35358 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35441 relationship: is_conjugate_acid_of CHEBI:63857 relationship: has_role CHEBI:50502 [Term] id: CHEBI:64042 name: 3-aminobenzamide def: "A substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group." [] synonym: "meta-aminobenzamide" RELATED [ChEBI:] synonym: "3-aminobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminobenzoic acid amide" RELATED [ChEBI:] synonym: "3-H2NC6H4CONH2" RELATED [ChEBI:] synonym: "m-aminobenzamide" RELATED [ChemIDplus:] synonym: "aniline-3-carboxamide" RELATED [ChEBI:] synonym: "C7H8N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1cccc(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GSCPDZHWVNUUFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22266967 "PubMed citation" xref: ChEMBL:228215 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:3544-24-9 "CAS Registry Number" xref: CiteXplore:10751620 "PubMed citation" xref: CiteXplore:16310113 "PubMed citation" xref: CiteXplore:21595892 "PubMed citation" xref: Reaxys:2802373 "Reaxys Registry Number" xref: CiteXplore:4070550 "PubMed citation" xref: CiteXplore:21113202 "PubMed citation" xref: ChemIDplus:3544-24-9 "CAS Registry Number" is_a: CHEBI:22702 is_a: CHEBI:48975 relationship: has_role CHEBI:62913 [Term] id: CHEBI:55546 name: 4-hydroxy-6-methylaniline def: "An aniline derivative carrying 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine." [] synonym: "4-amino-3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-m-cresol" RELATED [ChemIDplus:] synonym: "2-Methyl-4-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "sulfamoxole" RELATED INN [KEGG DRUG:] synonym: "4-Amino-3-methylphenol" RELATED [ChemIDplus:] synonym: "p-Hydroxy-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxy-2-methylaniline" RELATED [NIST Chemistry WebBook:] synonym: "p-Amino-m-cresol" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-5-hydroxytoluene" RELATED [ChemIDplus:] synonym: "4-Hydroxy-o-toluidine" RELATED [ChemIDplus:] synonym: "4-OH-6'-methylalanine" RELATED [ChEBI:] synonym: "3-Methyl-4-aminophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-6'-methylalanine" RELATED [ChEBI:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)ccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNGOGOOPUYKMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2078803 "Beilstein Registry Number" xref: CiteXplore:9886437 "PubMed citation" xref: ChemIDplus:2835-99-6 "CAS Registry Number" xref: NIST Chemistry WebBook:2835-99-6 "CAS Registry Number" relationship: has_role CHEBI:49103 is_a: CHEBI:33853 is_a: CHEBI:48975 [Term] id: CHEBI:51874 name: auramine def: "An aniline that has formula C17H21N3." [] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(p-dimethylaminophenyl)methyleneimine" RELATED [ChemIDplus:] synonym: "Brilliant Oil Yellow" RELATED [ChemIDplus:] synonym: "Tetramethyl-p-diamino-imido-benzophenone" RELATED [ChemIDplus:] synonym: "Apyonine auramine base" RELATED [ChemIDplus:] synonym: "Auramine (free base)" RELATED [ChemIDplus:] synonym: "4,4'-Dimethylaminobenzophenonimide" RELATED [ChEBI:] synonym: "Yellow pyoctanine" RELATED [ChemIDplus:] synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)" RELATED [ChemIDplus:] synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIYZTWMUGTEHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1149280 "ChEMBL COMPOUND" xref: ChemIDplus:492-80-8 "CAS Registry Number" xref: Beilstein:2215338 "Beilstein Registry Number" is_a: CHEBI:22562 relationship: has_role CHEBI:51217 [Term] id: CHEBI:22646 name: arylamine is_a: CHEBI:32952 [Term] id: CHEBI:21494 name: N-acetoxyarylamine alt_id: CHEBI:13789 alt_id: CHEBI:7104 def: "Any arylamine having an acetytoxy group attached to the nitrogen." [] is_a: CHEBI:22646 [Term] id: CHEBI:16395 name: N-acetoxy-1,1'-biphenyl-4-amine alt_id: CHEBI:21493 alt_id: CHEBI:12541 alt_id: CHEBI:32703 alt_id: CHEBI:7103 def: "An N-acetoxyarylamine having 1,1'-biphenyl-4-amine as the arylamine component." [] synonym: "N-hydroxy-4-aminobiphenyl O-acetylated conjugate" RELATED [ChEBI:] synonym: "O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyloxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetoxy-4-aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NRUZSSFWZUVQMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119273-47-1 "CAS Registry Number" xref: Beilstein:3545465 "Beilstein Registry Number" xref: Reaxys:3545465 "Reaxys Registry Number" xref: KEGG COMPOUND:C03621 "KEGG COMPOUND" is_a: CHEBI:21494 relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:21605 name: N-acetylarylamine is_a: CHEBI:22646 [Term] id: CHEBI:21489 name: N-D-glucosylarylamine is_a: CHEBI:22646 [Term] id: CHEBI:47320 name: 2-amino-6-chloropyrazine is_a: CHEBI:38314 is_a: CHEBI:36683 is_a: CHEBI:22646 [Term] id: CHEBI:47210 name: 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide is_a: CHEBI:38314 is_a: CHEBI:24436 is_a: CHEBI:36683 is_a: CHEBI:29347 is_a: CHEBI:22646 [Term] id: CHEBI:24273 name: glucosaminylamine is_a: CHEBI:32952 [Term] id: CHEBI:17261 name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine alt_id: CHEBI:11206 alt_id: CHEBI:7385 alt_id: CHEBI:691 alt_id: CHEBI:12641 alt_id: CHEBI:19031 alt_id: CHEBI:21835 def: "An N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component." [] synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [JCBN:] synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChEBI:] synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChemIDplus:] synonym: "beta-N-acetylglucosaminyl-L-asparagine" RELATED [JCBN:] synonym: "N-Acetylglucosaminylasparagine" RELATED [ChemIDplus:] synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" RELATED [ChemIDplus:] synonym: "AADG" RELATED [ChemIDplus:] synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" RELATED [KEGG COMPOUND:] synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" RELATED [KEGG COMPOUND:] synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" RELATED [KEGG COMPOUND:] synonym: "C12H21N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2776-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C04540 "KEGG COMPOUND" is_a: CHEBI:21836 relationship: is_tautomer_of CHEBI:58080 is_a: CHEBI:24273 [Term] id: CHEBI:15947 name: N-acetyl-beta-D-glucosaminylamine alt_id: CHEBI:12448 alt_id: CHEBI:7182 alt_id: CHEBI:21594 def: "A glucosaminylamine that has formula C8H16N2O5." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminylamine" EXACT [KEGG COMPOUND:] synonym: "C8H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01239 "KEGG COMPOUND" is_a: CHEBI:24273 [Term] id: CHEBI:24436 name: guanidines is_a: CHEBI:32952 [Term] id: CHEBI:24442 name: guanidinoethyl methyl phosphates is_a: CHEBI:24436 is_a: CHEBI:36711 [Term] id: CHEBI:17175 name: guanidinoethyl methyl phosphate alt_id: CHEBI:5561 alt_id: CHEBI:14370 alt_id: CHEBI:24441 def: "An organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents." [] synonym: "2-(carbamimidamido)ethyl methyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanidinoethyl methyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H12N3O4P" RELATED FORMULA [ChEBI:] synonym: "COP(O)(=O)OCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTALSLHNZQRENZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2692661 "Reaxys Registry Number" xref: KEGG COMPOUND:C04071 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58042 is_a: CHEBI:24442 [Term] id: CHEBI:28968 name: N'-phosphoguanidinoethyl methyl hydrogen phosphate alt_id: CHEBI:21439 alt_id: CHEBI:7063 alt_id: CHEBI:12530 def: "A guanidinoethyl methyl phosphate that has formula C4H13N3O7P2." [] synonym: "(6-hydroxy-6-oxido-5,7-dioxa-2-aza-6-phosphaoctan-1-imidoyl)phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[imino(phosphonoamino)methyl]amino}ethyl methyl hydrogen phosphate" RELATED [IUPAC:] synonym: "N'-phosphoguanidinoethyl methyl phosphate" RELATED [ChEBI:] synonym: "N'-Phosphoguanidinoethyl methyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H13N3O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(O)(=O)OCCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKVVAASQKFJYKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04503 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58599 is_a: CHEBI:24442 [Term] id: CHEBI:17431 name: agmatine alt_id: CHEBI:40556 alt_id: CHEBI:18576 alt_id: CHEBI:2514 alt_id: CHEBI:13747 def: "A guanidine that has formula C5H14N4." [] synonym: "1-(4-aminobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-aminobutyl)guanidine" RELATED [ChEBI:] synonym: "(4-aminobutyl)guanidine" RELATED [ChEBI:] synonym: "Agmatine" EXACT [KEGG COMPOUND:] synonym: "(4-Aminobutyl) guanidine" RELATED [KEGG COMPOUND:] synonym: "C5H14N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:193164 "ChEMBL COMPOUND" xref: KEGG COMPOUND:306-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C00179 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58145 is_a: CHEBI:24436 [Term] id: CHEBI:2412 name: acetylagmatine def: "A monocarboxylic acid amide that has formula C7H16N4O." [] synonym: "N-(4-{[amino(imino)methyl]amino}butyl)acetamide" RELATED [ChEBI:] synonym: "N-(4-guanidinobutyl)acetamide" RELATED [ChEBI:] synonym: "Acetylagmatine" EXACT [KEGG COMPOUND:] synonym: "N-(4-carbamimidamidobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[4-(acetylamino)butyl]guanidine" RELATED [ChEBI:] synonym: "C7H16N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JMACEDIUUMWDIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02131 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17431 is_a: CHEBI:29347 [Term] id: CHEBI:64329 name: agmatidine def: "Cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine." [] synonym: "N-(4-carbamimidamidobutyl)-4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydropyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "agm(2)C" RELATED [ChEBI:] synonym: "C14H25N7O4" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/t8-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHQSDCRALZPVAJ-HJQYOEGKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22002222 "PubMed citation" xref: Wikipedia:Agmatidine "Wikipedia" xref: CiteXplore:22002223 "PubMed citation" xref: CiteXplore:20139989 "PubMed citation" xref: CiteXplore:20133752 "PubMed citation" xref: CiteXplore:21071406 "PubMed citation" is_a: CHEBI:23524 relationship: has_functional_parent CHEBI:17431 [Term] id: CHEBI:64339 name: N(1)-aminoaminopropylagmatine def: "A guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position." [] synonym: "N(1)-(3-aminoaminopropyl)agmatine" RELATED [ChEBI:] synonym: "1-{4-[(3-aminopropyl)amino]butyl}guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H21N5" RELATED FORMULA [ChEBI:] synonym: "NCCCNCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCUJKFFVBCJEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17429571 "PubMed citation" is_a: CHEBI:24436 relationship: has_functional_parent CHEBI:17431 relationship: is_conjugate_base_of CHEBI:64335 [Term] id: CHEBI:17358 name: N(4)-phosphoagmatine alt_id: CHEBI:12642 alt_id: CHEBI:7387 alt_id: CHEBI:21840 def: "A phosphoramide that has formula C5H15N4O3P." [] synonym: "[4-(carbamimidamido)butyl]phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N4-Phosphoagmatine" RELATED [KEGG COMPOUND:] synonym: "C5H15N4O3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UYYDRBKHPQBWOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02726 "KEGG COMPOUND" is_a: CHEBI:17102 relationship: is_conjugate_acid_of CHEBI:58119 relationship: has_functional_parent CHEBI:17431 [Term] id: CHEBI:16270 name: benzoylagmatine alt_id: CHEBI:22737 alt_id: CHEBI:13884 alt_id: CHEBI:3039 def: "A guanidine that has formula C12H18N4O." [] synonym: "N-[4-(carbamimidamido)butyl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-guanidinobutyl)benzamide" RELATED [ChEBI:] synonym: "benzoylagmatine" EXACT [UniProt:] synonym: "Benzoylagmatine" EXACT [KEGG COMPOUND:] synonym: "C12H18N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRBMNUPECIGKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02253 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57708 is_a: CHEBI:24436 [Term] id: CHEBI:42820 name: guanidine alt_id: CHEBI:24435 alt_id: CHEBI:42816 def: "An aminocarboxamidine, the parent compound of the guanidines." [] synonym: "iminourea" RELATED [NIST Chemistry WebBook:] synonym: "aminomethanamidine" RELATED [NIST Chemistry WebBook:] synonym: "guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "guanidin" RELATED [ChEBI:] synonym: "Gu" RELATED [ChEBI:] synonym: "H2N-C(=NH)-NH2" RELATED [IUPAC:] synonym: "GUANIDINE" EXACT [PDBeChem:] synonym: "CH5N3" RELATED FORMULA [ChEBI:] synonym: "NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:506044 "Reaxys Registry Number" xref: ChEMBL:156752 "ChEMBL COMPOUND" xref: CiteXplore:8070089 "PubMed citation" xref: Wikipedia:Guanidine "Wikipedia" xref: NIST Chemistry WebBook:113-00-8 "CAS Registry Number" xref: ChemIDplus:113-00-8 "CAS Registry Number" xref: Beilstein:506044 "Beilstein Registry Number" xref: Gmelin:100679 "Gmelin Registry Number" xref: PDBeChem:GAI "PDBeChem" relationship: is_conjugate_base_of CHEBI:30087 is_a: CHEBI:64708 is_a: CHEBI:24436 is_a: CHEBI:35359 [Term] id: CHEBI:43089 name: N-hydroxyguanidine def: "A member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group." [] synonym: "N-HYDROXYGUANIDINE" EXACT [PDBeChem:] synonym: "Hydroxyguanidine" RELATED [ChemIDplus:] synonym: "1-hydroxyguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBHRSAKANVBKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1741719 "Reaxys Registry Number" xref: ChEMBL:224599 "ChEMBL COMPOUND" xref: PDBeChem:HGU "PDBeChem" xref: DrugBank:DB03770 "DrugBank" xref: Beilstein:1741719 "Beilstein Registry Number" xref: CiteXplore:20346907 "PubMed citation" xref: ChemIDplus:13115-21-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:42820 relationship: has_functional_parent CHEBI:616459 is_a: CHEBI:24436 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22587 is_a: CHEBI:64708 [Term] id: CHEBI:48551 name: guanidino group alt_id: CHEBI:30091 alt_id: CHEBI:48091 synonym: "carbamimidamido group" RELATED [ChEBI:] synonym: "H2N-C(=NH)-NH-" RELATED [IUPAC:] synonym: "carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamimidoylamino" RELATED [IUPAC:] synonym: "guanidino" RELATED [JCBN:] synonym: "-NH-C(=NH)-NH2" RELATED [ChEBI:] synonym: "CH4N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:42820 relationship: is_substituent_group_from CHEBI:616459 [Term] id: CHEBI:64288 name: 5-guanidino-3-methyl-2-oxopentanoic acid def: "A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group." [] synonym: "5-carbamimidamido-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(CCNC(N)=N)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLXRGRMMMNFZHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20190091 "PubMed citation" is_a: CHEBI:35910 relationship: has_part CHEBI:48551 relationship: has_functional_parent CHEBI:17418 relationship: is_tautomer_of CHEBI:64263 [Term] id: CHEBI:39179 name: nitroguanidine def: "An N-nitro compound that is guanidine in which one of the hydrogens is replaced by a nitro group. It can exist in distinct tautomeric forms, as 1-nitroguanidine (a nitroimine) or 2-nitroguanidine (a nitroamine); in both solid and in solution, the nitroimine form predominates." [] synonym: "nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "picrite" RELATED [NIST Chemistry WebBook:] synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:556-88-7 "CAS Registry Number" xref: ChemIDplus:556-88-7 "CAS Registry Number" xref: Wikipedia:Nitroguanidine "Wikipedia" relationship: has_functional_parent CHEBI:42820 is_a: CHEBI:38780 relationship: has_functional_parent CHEBI:616459 relationship: has_role CHEBI:63490 [Term] id: CHEBI:39180 name: 1-nitroguanidine def: "A nitroguanidine that has formula CH4N4O2." [] synonym: "1-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDCPFAYURAQKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756640 "Beilstein Registry Number" xref: Gmelin:164455 "Gmelin Registry Number" is_a: CHEBI:39179 relationship: is_tautomer_of CHEBI:39181 is_a: CHEBI:64708 [Term] id: CHEBI:39181 name: 2-nitroguanidine def: "A nitroguanidine that has formula CH4N4O2." [] synonym: "2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(N)=N[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDCPFAYURAQKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1853934 "Beilstein Registry Number" is_a: CHEBI:39179 relationship: is_tautomer_of CHEBI:39180 is_a: CHEBI:64708 [Term] id: CHEBI:39178 name: clothianidin def: "An N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3." [] synonym: "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:] synonym: "CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C18508 "KEGG COMPOUND" xref: Wikipedia:Clothianidin "Wikipedia" xref: CiteXplore:22076810 "PubMed citation" xref: CiteXplore:22431174 "PubMed citation" xref: CiteXplore:22290809 "PubMed citation" xref: CiteXplore:20824681 "PubMed citation" xref: CiteXplore:21510196 "PubMed citation" xref: CiteXplore:22025502 "PubMed citation" xref: CiteXplore:22235278 "PubMed citation" xref: CiteXplore:22083888 "PubMed citation" xref: CiteXplore:22311678 "PubMed citation" xref: Reaxys:9196326 "Reaxys Registry Number" xref: CiteXplore:22286500 "PubMed citation" xref: CiteXplore:20873771 "PubMed citation" xref: PDBeChem:CT4 "PDBeChem" xref: CiteXplore:21538459 "PubMed citation" xref: CiteXplore:21404859 "PubMed citation" xref: Beilstein:9196326 "Beilstein Registry Number" xref: CiteXplore:22459421 "PubMed citation" xref: CiteXplore:22253863 "PubMed citation" relationship: has_functional_parent CHEBI:39181 relationship: has_functional_parent CHEBI:39187 is_a: CHEBI:39182 relationship: has_role CHEBI:47958 relationship: has_role CHEBI:25212 is_a: CHEBI:25540 [Term] id: CHEBI:39177 name: (E)-clothianidin def: "A clothianidin that has formula C6H8ClN5O2S." [] synonym: "(E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Clothianidin" RELATED [ChemIDplus:] synonym: "(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine" RELATED [ChemIDplus:] synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:205510-53-8 "CAS Registry Number" xref: ChEMBL:528695 "ChEMBL COMPOUND" xref: ChemIDplus:210880-92-5 "CAS Registry Number" xref: Beilstein:8620724 "Beilstein Registry Number" is_a: CHEBI:39178 is_a: CHEBI:39182 is_a: CHEBI:36683 is_a: CHEBI:38418 [Term] id: CHEBI:39183 name: dinotefuran def: "A nitroguanidine insecticide that has formula C7H14N4O3." [] synonym: "1-methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine" RELATED [ChemIDplus:] synonym: "1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dinotefuran" EXACT [ChemIDplus:] synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:] synonym: "CNC(NCC1CCOC1)=N[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBZOVFACRVRJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10659734 "Beilstein Registry Number" xref: ChemIDplus:165252-70-0 "CAS Registry Number" is_a: CHEBI:39182 relationship: has_functional_parent CHEBI:39181 is_a: CHEBI:26912 is_a: CHEBI:25540 [Term] id: CHEBI:39184 name: (E)-dinotefuran def: "A dinotefuran that has formula C7H14N4O3." [] synonym: "(2E)-1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCC1CCOC1)=N/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBZOVFACRVRJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9048445 "Beilstein Registry Number" is_a: CHEBI:39183 [Term] id: CHEBI:39182 name: nitroguanidine insecticide relationship: has_functional_parent CHEBI:39179 relationship: has_role CHEBI:24852 is_a: CHEBI:24436 is_a: CHEBI:38780 [Term] id: CHEBI:39185 name: thiamethoxam def: "An oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively." [] synonym: "Thiamethoxam" EXACT [ChemIDplus:] synonym: "3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine" RELATED [ChemIDplus:] synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "CN1COCN(Cc2cnc(Cl)s2)C1=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWZPOKUUAIXIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8555232 "Reaxys Registry Number" xref: CiteXplore:22404231 "PubMed citation" xref: CiteXplore:12075996 "PubMed citation" xref: CiteXplore:21713483 "PubMed citation" xref: CiteXplore:19481804 "PubMed citation" xref: CiteXplore:22065124 "PubMed citation" xref: CiteXplore:22489844 "PubMed citation" xref: Beilstein:8555232 "Beilstein Registry Number" xref: KEGG COMPOUND:C18513 "KEGG COMPOUND" xref: CiteXplore:11695183 "PubMed citation" xref: CiteXplore:15716476 "PubMed citation" xref: CiteXplore:22461498 "PubMed citation" xref: CiteXplore:21870159 "PubMed citation" xref: CiteXplore:21681919 "PubMed citation" xref: Wikipedia:Thiamethoxam "Wikipedia" xref: CiteXplore:16652252 "PubMed citation" xref: ChemIDplus:153719-23-4 "CAS Registry Number" xref: CiteXplore:15716477 "PubMed citation" xref: CiteXplore:19459179 "PubMed citation" is_a: CHEBI:39182 relationship: has_functional_parent CHEBI:39187 is_a: CHEBI:48898 relationship: has_role CHEBI:47958 relationship: has_role CHEBI:22583 relationship: has_role CHEBI:50903 is_a: CHEBI:25540 [Term] id: CHEBI:39186 name: (E)-thiamethoxam def: "A thiamethoxam that has formula C8H10ClN5O3S." [] synonym: "(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "CN1COCN(Cc2cnc(Cl)s2)\\C1=N\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8491021 "Beilstein Registry Number" is_a: CHEBI:39185 [Term] id: CHEBI:5870 name: imidacloprid def: "An imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1." [] synonym: "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "Imidacloprid" EXACT [KEGG COMPOUND:] synonym: "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11110 "KEGG COMPOUND" xref: CiteXplore:18924117 "PubMed citation" xref: CiteXplore:15154510 "PubMed citation" xref: CiteXplore:15246549 "PubMed citation" xref: CiteXplore:14690387 "PubMed citation" xref: CiteXplore:16539142 "PubMed citation" xref: CiteXplore:22290795 "PubMed citation" xref: KEGG COMPOUND:138261-41-3 "CAS Registry Number" xref: CiteXplore:19962320 "PubMed citation" xref: CiteXplore:16690142 "PubMed citation" xref: CiteXplore:15212911 "PubMed citation" xref: CiteXplore:22398690 "PubMed citation" xref: CiteXplore:22370410 "PubMed citation" xref: CiteXplore:22228315 "PubMed citation" xref: CiteXplore:22375594 "PubMed citation" xref: ChemIDplus:105827-78-9 "CAS Registry Number" xref: CiteXplore:18973940 "PubMed citation" xref: CiteXplore:11699773 "PubMed citation" xref: CiteXplore:14747770 "PubMed citation" xref: CiteXplore:12720336 "PubMed citation" xref: CiteXplore:16453147 "PubMed citation" xref: CiteXplore:12146171 "PubMed citation" xref: Patent:EP192060 "Patent" xref: Patent:US4742060 "Patent" xref: CiteXplore:22461500 "PubMed citation" xref: CiteXplore:18977458 "PubMed citation" xref: CiteXplore:11673842 "PubMed citation" xref: CiteXplore:19916392 "PubMed citation" xref: CiteXplore:16406588 "PubMed citation" xref: CiteXplore:22083888 "PubMed citation" xref: CiteXplore:18190949 "PubMed citation" xref: CiteXplore:16160767 "PubMed citation" xref: CiteXplore:22224401 "PubMed citation" xref: CiteXplore:22119037 "PubMed citation" xref: CiteXplore:22447470 "PubMed citation" xref: CiteXplore:22375595 "PubMed citation" xref: Beilstein:5444268 "Beilstein Registry Number" xref: CiteXplore:18069649 "PubMed citation" xref: CiteXplore:11502148 "PubMed citation" xref: CiteXplore:22459587 "PubMed citation" xref: ChemIDplus:138261-41-3 "CAS Registry Number" xref: Reaxys:5444268 "Reaxys Registry Number" xref: CiteXplore:18348816 "PubMed citation" xref: CiteXplore:16156564 "PubMed citation" xref: CiteXplore:11872245 "PubMed citation" xref: CiteXplore:22395200 "PubMed citation" xref: CiteXplore:22200056 "PubMed citation" xref: Wikipedia:Imidacloprid "Wikipedia" xref: CiteXplore:18188485 "PubMed citation" xref: CiteXplore:15922528 "PubMed citation" xref: CiteXplore:16845714 "PubMed citation" xref: CiteXplore:22022787 "PubMed citation" xref: CiteXplore:22420257 "PubMed citation" is_a: CHEBI:39167 relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:38261 is_a: CHEBI:39182 relationship: has_role CHEBI:47958 is_a: CHEBI:25540 [Term] id: CHEBI:39168 name: (E)-imidacloprid def: "The E-isomer of imidacloprid." [] synonym: "(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)\\N=C1/NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IM4 "PDBeChem" xref: ChEMBL:528699 "ChEMBL COMPOUND" xref: Beilstein:8069674 "Beilstein Registry Number" is_a: CHEBI:5870 [Term] id: CHEBI:39169 name: (Z)-imidacloprid def: "The Z-isomer of imidacloprid." [] synonym: "(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)\\N=C1\\NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8323128 "Beilstein Registry Number" is_a: CHEBI:5870 [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" [] synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG COMPOUND:] synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus:] synonym: "MNG" RELATED [ChemIDplus:] synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG COMPOUND:] synonym: "Methylnitronitrosoguanidine" RELATED [KEGG COMPOUND:] synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI:] synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus:] synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus:] synonym: "MNNG" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI:] synonym: "C2H5N5O3" RELATED FORMULA [ChEBI:] synonym: "CN(N=O)C(=N)N[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUNGTLZRAYYDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14592 "KEGG COMPOUND" xref: ChEMBL:153803 "ChEMBL COMPOUND" xref: KEGG COMPOUND:70-25-7 "CAS Registry Number" xref: NIST Chemistry WebBook:70-25-7 "CAS Registry Number" xref: Beilstein:1779490 "Beilstein Registry Number" xref: ChemIDplus:70-25-7 "CAS Registry Number" relationship: has_role CHEBI:22333 is_a: CHEBI:35800 relationship: has_functional_parent CHEBI:39179 [Term] id: CHEBI:16628 name: methylguanidine alt_id: CHEBI:43998 alt_id: CHEBI:6876 alt_id: CHEBI:25304 alt_id: CHEBI:14600 def: "A guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group." [] synonym: "Monomethyl guanidin" RELATED [HMDB:] synonym: "Methylguanidin" RELATED [ChemIDplus:] synonym: "N-methylguanidine" RELATED [NIST Chemistry WebBook:] synonym: "monomethylguanidine" RELATED [NIST Chemistry WebBook:] synonym: "N1-Methylguanidine" RELATED [HMDB:] synonym: "1-methylguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "MGX" RELATED [HMDB:] synonym: "1-METHYLGUANIDINE" RELATED [PDBeChem:] synonym: "Methylguanidine" EXACT [KEGG COMPOUND:] synonym: "C2H7N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17409514 "PubMed citation" xref: CiteXplore:21090628 "PubMed citation" xref: Beilstein:1738993 "Beilstein Registry Number" xref: HMDB:HMDB01522 "HMDB" xref: Reaxys:1738993 "Reaxys Registry Number" xref: CiteXplore:14744621 "PubMed citation" xref: CiteXplore:19286340 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: Gmelin:323399 "Gmelin Registry Number" xref: Patent:PL391702 "Patent" xref: MetaCyc:CPD-593 "MetaCyc" xref: NIST Chemistry WebBook:471-29-4 "CAS Registry Number" xref: CiteXplore:22342614 "PubMed citation" xref: PDBeChem:MGX "PDBeChem" xref: KEGG COMPOUND:C02294 "KEGG COMPOUND" xref: KEGG COMPOUND:471-29-4 "CAS Registry Number" xref: ChemIDplus:471-29-4 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:57840 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:61908 relationship: has_role CHEBI:64584 is_a: CHEBI:24436 [Term] id: CHEBI:3095 name: biguanide def: "A guanidine that has formula C2H7N5." [] synonym: "biguanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hbig" RELATED [IUPAC:] synonym: "1,2,3-triimidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "imidodicarbonimidic diamide" RELATED [IUPAC:] synonym: "Biguanide" EXACT [KEGG COMPOUND:] synonym: "H2N-C(=NH)-NH-C(=NH)-NH2" RELATED [IUPAC:] synonym: "C2H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=XNCOSPRUTUOJCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56-03-1 "CAS Registry Number" xref: Gmelin:240093 "Gmelin Registry Number" xref: KEGG COMPOUND:C07672 "KEGG COMPOUND" xref: KEGG COMPOUND:56-03-1 "CAS Registry Number" xref: Beilstein:507183 "Beilstein Registry Number" is_a: CHEBI:24436 [Term] id: CHEBI:6801 name: metformin def: "A guanidine that has formula C4H11N5." [] synonym: "Metformin" EXACT [KEGG COMPOUND:] synonym: "N,N-dimethylimidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Dimethylbiguanide" RELATED [ChemIDplus:] synonym: "C4H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=N)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:657-24-9 "CAS Registry Number" xref: ChemIDplus:657-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C07151 "KEGG COMPOUND" xref: Wikipedia:Metformin "Wikipedia" xref: ChEMBL:469464 "ChEMBL COMPOUND" relationship: has_role CHEBI:35526 relationship: has_functional_parent CHEBI:3095 is_a: CHEBI:24436 [Term] id: CHEBI:3614 name: chlorhexidine def: "A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge." [] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)" RELATED [ChemIDplus:] synonym: "N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:] synonym: "Chlorhexidine" EXACT [KEGG COMPOUND:] synonym: "C22H30Cl2N10" RELATED FORMULA [ChEBI:] synonym: "C22H30Cl2N10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:55-56-1 "CAS Registry Number" xref: Beilstein:2826432 "Beilstein Registry Number" xref: ChemIDplus:55-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C06902 "KEGG COMPOUND" xref: Wikipedia:Chlorhexidine "Wikipedia" xref: ChEMBL:148849 "ChEMBL COMPOUND" xref: CiteXplore:10848923 "PubMed citation" relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:3095 relationship: has_role CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:53662 [Term] id: CHEBI:25072 name: lombricine relationship: has_role CHEBI:25212 is_a: CHEBI:24436 is_a: CHEBI:26649 is_a: CHEBI:21968 [Term] id: CHEBI:16585 name: L-lombricine alt_id: CHEBI:14526 alt_id: CHEBI:25071 alt_id: CHEBI:6516 def: "A lombricine that has formula C6H15N4O6P." [] synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lombricine" RELATED [KEGG COMPOUND:] synonym: "L-Lombricine" EXACT [KEGG COMPOUND:] synonym: "L-Serine, 2-((aminoiminomethyl)amino)ethyl hydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "O(3)-([2-guanidinoethoxy]phosphono)-L-serine" RELATED [IUBMB:] synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDBGCKBBJVPNC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18416-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C14177 "KEGG COMPOUND" xref: KEGG COMPOUND:18416-85-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:32969 relationship: is_tautomer_of CHEBI:57825 is_a: CHEBI:25072 [Term] id: CHEBI:18039 name: N-phospho-L-lombricine alt_id: CHEBI:12613 alt_id: CHEBI:21781 def: "A phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine." [] synonym: "N-Phosphoryllombricine" RELATED [ChemIDplus:] synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phospholombricine" RELATED [KEGG COMPOUND:] synonym: "N-Phospho-L-lombricine" EXACT [KEGG COMPOUND:] synonym: "N-phosphonolombricine" RELATED [ChEBI:] synonym: "N-Phosphoryl lombricine" RELATED [ChEBI:] synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25540-15-2 "CAS Registry Number" xref: ChemIDplus:25540-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C14178 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16585 relationship: is_enantiomer_of CHEBI:35265 is_a: CHEBI:17102 relationship: is_conjugate_acid_of CHEBI:58356 [Term] id: CHEBI:32969 name: D-lombricine def: "A lombricine that has formula C6H15N4O6P." [] synonym: "D-Lombricine" EXACT [KEGG COMPOUND:] synonym: "O(3)-([2-guanidinoethoxy]phosphono)-D-serine" RELATED [ChEBI:] synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDBGCKBBJVPNC-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01726 "KEGG COMPOUND" is_a: CHEBI:25072 relationship: is_enantiomer_of CHEBI:16585 [Term] id: CHEBI:35265 name: N-phospho-D-lombricine alt_id: CHEBI:7333 alt_id: CHEBI:33021 def: "A phosphoramide that has formula C6H16N4O9P2." [] synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phospho-D-lombricine" EXACT [KEGG COMPOUND:] synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02855 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18039 is_a: CHEBI:17102 relationship: has_functional_parent CHEBI:32969 [Term] id: CHEBI:37937 name: bethanidine def: "A guanidine that has formula C10H15N3." [] synonym: "betanidine" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-N''-(phenylmethyl)-guanidine" RELATED [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "betanidine" RELATED INN [ChEBI:] synonym: "betanidinum" RELATED INN [ChEBI:] synonym: "betanidina" RELATED INN [ChEBI:] synonym: "betanidine" RELATED INN [ChEBI:] synonym: "C10H15N3" RELATED FORMULA [ChemIDplus:] synonym: "CN\\C(NCc1ccccc1)=N/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIVZHWNOUVJHKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2088068 "Beilstein Registry Number" xref: Wikipedia:Bethanidine "Wikipedia" xref: ChemIDplus:55-73-2 "CAS Registry Number" xref: ChEMBL:775211 "ChEMBL COMPOUND" xref: Patent:US3168562 "Patent" xref: Patent:GB1111564 "Patent" xref: Beilstein:2937259 "Beilstein Registry Number" xref: Patent:GB1084461 "Patent" xref: Beilstein:2092860 "Beilstein Registry Number" is_a: CHEBI:24436 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:35674 [Term] id: CHEBI:5555 name: guanadrel def: "A cyclic ketal that has formula C10H19N3O2." [] synonym: "guanadrel" RELATED INN [ChemIDplus:] synonym: "guanadrelum" RELATED INN [ChemIDplus:] synonym: "Guanadrel" EXACT [KEGG COMPOUND:] synonym: "1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCC1COC2(CCCCC2)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:40580-59-4 "CAS Registry Number" xref: DrugBank:DB00226 "DrugBank" xref: Beilstein:8325419 "Beilstein Registry Number" xref: Patent:US3547951 "Patent" xref: KEGG COMPOUND:C07035 "KEGG COMPOUND" xref: ChEMBL:223976 "ChEMBL COMPOUND" xref: KEGG COMPOUND:40580-59-4 "CAS Registry Number" xref: Wikipedia:Guanadrel "Wikipedia" is_a: CHEBI:24436 is_a: CHEBI:37948 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37887 is_a: CHEBI:59779 [Term] id: CHEBI:5557 name: guanethidine def: "An azocane that has formula C10H22N4." [] synonym: "guanethidinum" RELATED INN [ChEBI:] synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-" RELATED [ChemIDplus:] synonym: "Heptamethylenimine, 1-(2-guanidinoethyl)-" RELATED [ChemIDplus:] synonym: "2-(1'-Azacyclooctyl)ethylguanidine" RELATED [ChemIDplus:] synonym: "(2-(Octahydro-1-azocinyl)ethyl)guanidine" RELATED [ChemIDplus:] synonym: "2-(1-N,N-Heptamethyleneimino)ethylguanidine" RELATED [ChemIDplus:] synonym: "N-(2-Perhydroazocin-1-ylethyl)guanidine" RELATED [ChemIDplus:] synonym: "guanethidine" RELATED INN [ChEBI:] synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-" RELATED [ChemIDplus:] synonym: "Guanethidine" EXACT [KEGG COMPOUND:] synonym: "1-(2-azocan-1-ylethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "guanethidine" RELATED INN [ChEBI:] synonym: "guanetidina" RELATED INN [ChEBI:] synonym: "C10H22N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ACGDKVXYNVEAGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-65-2 "CAS Registry Number" xref: DrugBank:DB01170 "DrugBank" xref: Patent:US2928829 "Patent" xref: Wikipedia:Guanethidine "Wikipedia" xref: ChEMBL:143086 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07036 "KEGG COMPOUND" xref: Beilstein:1343950 "Beilstein Registry Number" is_a: CHEBI:24436 is_a: CHEBI:38791 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37887 [Term] id: CHEBI:3699 name: cimetidine def: "An alkyl sulfide that has formula C10H16N6S." [] synonym: "N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine" RELATED [ChEBI:] synonym: "cimetidinum" RELATED INN [ChemIDplus:] synonym: "Ulcerfen" RELATED BRAND_NAME [DrugBank:] synonym: "Cimetag" RELATED BRAND_NAME [DrugBank:] synonym: "N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine" RELATED [NIST Chemistry WebBook:] synonym: "1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine" RELATED [ChemIDplus:] synonym: "cimetidine" RELATED INN [ChemIDplus:] synonym: "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cimetidine" RELATED INN [ChEBI:] synonym: "Tagamet HB 200" RELATED BRAND_NAME [DrugBank:] synonym: "cimetidina" RELATED INN [ChemIDplus:] synonym: "2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine" RELATED [NIST Chemistry WebBook:] synonym: "C10H16N6S" RELATED FORMULA [KEGG DRUG:] synonym: "CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:101620 "ChEMBL COMPOUND" xref: KEGG DRUG:D00295 "KEGG DRUG" xref: ChemIDplus:51481-61-9 "CAS Registry Number" xref: DrugBank:DB00501 "DrugBank" xref: Patent:US3950333 "Patent" xref: Wikipedia:Cimetidine "Wikipedia" xref: KEGG COMPOUND:51481-61-9 "CAS Registry Number" xref: Reaxys:6516325 "Reaxys Registry Number" xref: Patent:BE804144 "Patent" xref: NIST Chemistry WebBook:51481-61-9 "CAS Registry Number" is_a: CHEBI:24436 is_a: CHEBI:24780 is_a: CHEBI:22327 is_a: CHEBI:18379 relationship: has_role CHEBI:37961 relationship: has_role CHEBI:50183 relationship: has_role CHEBI:49201 [Term] id: CHEBI:30731 name: cimetidine S-oxide def: "A sulfoxide that has formula C10H16N6OS." [] synonym: "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl}ethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cimetidine sulfoxide" RELATED [ChemIDplus:] synonym: "C10H16N6OS" RELATED FORMULA [ChemIDplus:] synonym: "CN\\C(NCCS(=O)Cc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=HOJLJLYVNQFCRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54237-72-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:3699 is_a: CHEBI:35813 [Term] id: CHEBI:4975 name: famotidine def: "A guanidine that has formula C8H15N7O2S3." [] synonym: "famotidinum" RELATED INN [ChemIDplus:] synonym: "famotidine" RELATED INN [ChemIDplus:] synonym: "(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide" RELATED [ChemIDplus:] synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "famotidina" RELATED INN [ChemIDplus:] synonym: "3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide" RELATED [ChemIDplus:] synonym: "N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide" RELATED [ChemIDplus:] synonym: "Pepcid" RELATED BRAND_NAME [DrugBank:] synonym: "3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine" RELATED [ChemIDplus:] synonym: "C8H15N7O2S3" RELATED FORMULA [KEGG DRUG:] synonym: "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFQPHANEAPEMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:76824-35-6 "CAS Registry Number" xref: KEGG DRUG:D00318 "KEGG DRUG" xref: DrugBank:DB00927 "DrugBank" xref: Beilstein:5767271 "Beilstein Registry Number" xref: ChemIDplus:76824-35-6 "CAS Registry Number" xref: Wikipedia:Famotidine "Wikipedia" xref: ChEMBL:178303 "ChEMBL COMPOUND" is_a: CHEBI:38418 is_a: CHEBI:35358 is_a: CHEBI:24436 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:37961 relationship: has_role CHEBI:50183 [Term] id: CHEBI:28021 name: N-guanylhistamine alt_id: CHEBI:7293 alt_id: CHEBI:21733 relationship: has_functional_parent CHEBI:18295 is_a: CHEBI:24436 [Term] id: CHEBI:16919 name: creatine alt_id: CHEBI:14028 alt_id: CHEBI:3909 alt_id: CHEBI:41678 alt_id: CHEBI:23404 def: "A derivative of glycine having methyl and amidino groups attached to the nitrogen." [] synonym: "(alpha-methylguanido)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "((amino(imino)methyl)(methyl)amino)acetic acid" RELATED [HMDB:] synonym: "(N-methylcarbamimidamido)acetic acid" RELATED [ChEBI:] synonym: "N-(aminoiminomethyl)-N-methylglycine" RELATED [NIST Chemistry WebBook:] synonym: "N-[amino(imino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-amidinosarcosine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-guanylglycine" RELATED [HMDB:] synonym: "(alpha-methylguanido)acetic acid" RELATED [HMDB:] synonym: "Creatin" RELATED [ChemIDplus:] synonym: "Kreatin" RELATED [ChemIDplus:] synonym: "N-methyl-N-guanylglycine" RELATED [ChemIDplus:] synonym: "Creatine" EXACT [KEGG COMPOUND:] synonym: "Methylglycocyamine" RELATED [KEGG COMPOUND:] synonym: "alpha-Methylguanidino acetic acid" RELATED [KEGG COMPOUND:] synonym: "N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE" RELATED [PDBeChem:] synonym: "N-carbamimidoyl-N-methylglycine" RELATED [PDBeChem:] synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:907175 "Beilstein Registry Number" xref: Wikipedia:Creatine "Wikipedia" xref: CiteXplore:22422801 "PubMed citation" xref: CiteXplore:22386973 "PubMed citation" xref: CiteXplore:21698493 "PubMed citation" xref: HMDB:HMDB00064 "HMDB" xref: CiteXplore:11867929 "PubMed citation" xref: CiteXplore:22252611 "PubMed citation" xref: CiteXplore:22038587 "PubMed citation" xref: CiteXplore:18555535 "PubMed citation" xref: CiteXplore:19968328 "PubMed citation" xref: CiteXplore:22465051 "PubMed citation" xref: CiteXplore:21556832 "PubMed citation" xref: CiteXplore:11356982 "PubMed citation" xref: CiteXplore:19651674 "PubMed citation" xref: Reaxys:907175 "Reaxys Registry Number" xref: CiteXplore:17253521 "PubMed citation" xref: CiteXplore:19082141 "PubMed citation" xref: CiteXplore:12878267 "PubMed citation" xref: CiteXplore:22347384 "PubMed citation" xref: CiteXplore:22101931 "PubMed citation" xref: CiteXplore:11483809 "PubMed citation" xref: CiteXplore:12085493 "PubMed citation" xref: CiteXplore:21660517 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: MetaCyc:CREATINE "MetaCyc" xref: CiteXplore:22429992 "PubMed citation" xref: ChEMBL:125249 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:57-00-1 "CAS Registry Number" xref: Gmelin:240513 "Gmelin Registry Number" xref: CiteXplore:19741514 "PubMed citation" xref: CiteXplore:12184144 "PubMed citation" xref: CiteXplore:16445883 "PubMed citation" xref: CiteXplore:22521466 "PubMed citation" xref: CiteXplore:22196490 "PubMed citation" xref: KEGG COMPOUND:57-00-1 "CAS Registry Number" xref: KEGG COMPOUND:C00300 "KEGG COMPOUND" xref: PDBeChem:CRN "PDBeChem" xref: ChemIDplus:57-00-1 "CAS Registry Number" is_a: CHEBI:24436 is_a: CHEBI:24373 relationship: is_tautomer_of CHEBI:57947 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:50733 [Term] id: CHEBI:16737 name: creatinine alt_id: CHEBI:3910 alt_id: CHEBI:23406 alt_id: CHEBI:14029 def: "A lactam obtained by formal cyclocondensation of creatine." [] synonym: "creatinina" RELATED [ChEBI:] synonym: "1-Methylhydantoin-2-imide" RELATED [HMDB:] synonym: "2-imino-1-methylimidazolidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kreatinin" RELATED [ChEBI:] synonym: "creatinine" EXACT [ChEBI:] synonym: "Creatine anhydride" RELATED [HMDB:] synonym: "2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one" RELATED [HMDB:] synonym: "2-Amino-1-methylimidazolin-4-one" RELATED [HMDB:] synonym: "1-Methylglycocyamidine" RELATED [KEGG COMPOUND:] synonym: "Creatinine" EXACT [KEGG COMPOUND:] synonym: "1-methylglycocyamidine" RELATED [ChEBI:] synonym: "C4H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC(=O)NC1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19236048 "PubMed citation" xref: CiteXplore:22121923 "PubMed citation" xref: Reaxys:112064 "Reaxys Registry Number" xref: CiteXplore:22331238 "PubMed citation" xref: CiteXplore:22047975 "PubMed citation" xref: CiteXplore:22390548 "PubMed citation" xref: CiteXplore:22338083 "PubMed citation" xref: MetaCyc:CREATININE "MetaCyc" xref: Wikipedia:Creatinine "Wikipedia" xref: CiteXplore:11981083 "PubMed citation" xref: CiteXplore:19968328 "PubMed citation" xref: CiteXplore:19715855 "PubMed citation" xref: CiteXplore:17422601 "PubMed citation" xref: CiteXplore:22432114 "PubMed citation" xref: KEGG DRUG:D03600 "KEGG DRUG" xref: CiteXplore:22441184 "PubMed citation" xref: CiteXplore:22349552 "PubMed citation" xref: CiteXplore:22212624 "PubMed citation" xref: CiteXplore:18182718 "PubMed citation" xref: CiteXplore:22459582 "PubMed citation" xref: CiteXplore:21775764 "PubMed citation" xref: CiteXplore:22223530 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: NIST Chemistry WebBook:60-27-5 "CAS Registry Number" xref: HMDB:HMDB00562 "HMDB" xref: CiteXplore:11256540 "PubMed citation" xref: CiteXplore:22166252 "PubMed citation" xref: CiteXplore:22207347 "PubMed citation" xref: ChEMBL:201329 "ChEMBL COMPOUND" xref: CiteXplore:22498455 "PubMed citation" xref: KEGG COMPOUND:60-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00791 "KEGG COMPOUND" xref: ChemIDplus:60-27-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16919 is_a: CHEBI:24995 is_a: CHEBI:55370 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:33295 [Term] id: CHEBI:17287 name: N-phosphocreatine alt_id: CHEBI:8145 alt_id: CHEBI:12526 alt_id: CHEBI:26053 alt_id: CHEBI:14813 def: "A phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group." [] synonym: "N-(Phosphonoamidino)sarcosine" RELATED [HMDB:] synonym: "N-(N-phosphonoamido)sarcosine" RELATED [CBN:] synonym: "Creatine phosphic acid" RELATED [HMDB:] synonym: "N-[imino(phosphonoamino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "{[imino(phosphonoamino)methyl](methyl)amino}acetic acid" RELATED [ChEBI:] synonym: "N-Phosphorylcreatine" RELATED [HMDB:] synonym: "phosphorylcreatine" RELATED [HMDB:] synonym: "N(omega)-phosphonocreatine" RELATED [CBN:] synonym: "Phosphocreatine" RELATED [KEGG COMPOUND:] synonym: "N-Phosphocreatine" EXACT [KEGG COMPOUND:] synonym: "Creatine phosphate" RELATED [KEGG COMPOUND:] synonym: "N-phosphocreatine" EXACT [ChEBI:] synonym: "C4H10N3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1797096 "Reaxys Registry Number" xref: CiteXplore:11867929 "PubMed citation" xref: ChEMBL:778595 "ChEMBL COMPOUND" xref: Beilstein:1797096 "Beilstein Registry Number" xref: MetaCyc:CREATINE-P "MetaCyc" xref: CiteXplore:13772879 "PubMed citation" xref: HMDB:HMDB01511 "HMDB" xref: CiteXplore:13881337 "PubMed citation" xref: CiteXplore:5879486 "PubMed citation" xref: CiteXplore:1160340 "PubMed citation" xref: Wikipedia:Phosphocreatine "Wikipedia" xref: CiteXplore:14421251 "PubMed citation" xref: KEGG COMPOUND:C02305 "KEGG COMPOUND" xref: KEGG COMPOUND:67-07-2 "CAS Registry Number" xref: ChemIDplus:67-07-2 "CAS Registry Number" is_a: CHEBI:26051 relationship: has_functional_parent CHEBI:16919 relationship: is_conjugate_acid_of CHEBI:58092 is_a: CHEBI:64618 [Term] id: CHEBI:18062 name: 4-guanidinobutanamide alt_id: CHEBI:1833 alt_id: CHEBI:20371 alt_id: CHEBI:11990 def: "A butanamide having a guanidino group at the 4-position." [] synonym: "Tiformin" RELATED [ChemIDplus:] synonym: "4-Guanidinobutyramide" RELATED [ChemIDplus:] synonym: "4-(carbamimidamido)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutanamide" EXACT [KEGG COMPOUND:] synonym: "4-guanidobutanamide" RELATED [ChEBI:] synonym: "C5H12N4O" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YHVFECVVGNXFKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4210-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C03078 "KEGG COMPOUND" is_a: CHEBI:24436 is_a: CHEBI:22965 relationship: is_conjugate_base_of CHEBI:58365 [Term] id: CHEBI:32963 name: amidinoproclavaminic acid alt_id: CHEBI:13765 alt_id: CHEBI:5562 def: "A guanidine that has formula C9H16N4O4." [] synonym: "(2S,3R)-5-carbamimidamido-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amidinoproclavaminic acid" EXACT [UniProt:] synonym: "Guanidinoproclavaminic acid" RELATED [KEGG COMPOUND:] synonym: "Amidinoproclavaminate" RELATED [KEGG COMPOUND:] synonym: "C9H16N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNWPLYZGCKKFY-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6148541 "Beilstein Registry Number" xref: KEGG COMPOUND:C06657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15425 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:58647 [Term] id: CHEBI:15426 name: deoxyamidinoproclavaminic acid alt_id: CHEBI:14113 alt_id: CHEBI:4411 alt_id: CHEBI:44845 alt_id: CHEBI:10791 def: "A guanidine that has formula C9H16N4O3." [] synonym: "(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxyamidinoproclavaminic acid" EXACT [UniProt:] synonym: "Deoxyamidinoproclavaminate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanidinoproclavaminic acid" RELATED [KEGG COMPOUND:] synonym: "DEOXYGUANIDINOPROCLAVAMINIC ACID" RELATED [PDBeChem:] synonym: "C9H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYADDEKIZFRINK-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6145950 "Beilstein Registry Number" xref: KEGG COMPOUND:C06656 "KEGG COMPOUND" xref: PDBeChem:PCX "PDBeChem" relationship: has_functional_parent CHEBI:15425 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:57303 [Term] id: CHEBI:17216 name: oxidized Cypridina luciferin alt_id: CHEBI:25742 alt_id: CHEBI:14709 alt_id: CHEBI:7827 def: "A Cypridina luciferin that has formula C21H27N7O." [] synonym: "1-(3-{6-(1H-indol-3-yl)-3-[(2S)-2-methylbutanamido]pyrazin-2-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Cypridina luciferin" EXACT [KEGG COMPOUND:] synonym: "C21H27N7O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSYJEEMZZIZTSR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03887 "KEGG COMPOUND" is_a: CHEBI:38314 is_a: CHEBI:24436 relationship: is_conjugate_base_of CHEBI:58059 is_a: CHEBI:17073 relationship: has_role CHEBI:25747 [Term] id: CHEBI:40491 name: (2S,4R)-1-acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(benzothiazol-2-ylcarbonyl)butyl]-4-hydroxypyrrolidine-2-carboxamide is_a: CHEBI:37947 is_a: CHEBI:24436 is_a: CHEBI:26273 is_a: CHEBI:46770 is_a: CHEBI:46766 [Term] id: CHEBI:45331 name: 1-(4-carboxy-2-guanidinophenyl)-5,5-bis(hydroxymethyl)pyrrolidin-2-one is_a: CHEBI:24436 is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:41166 name: 4-\{[(E)-amino(imino)methyl]amino\}-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)butanamide is_a: CHEBI:46766 is_a: CHEBI:29347 is_a: CHEBI:24436 [Term] id: CHEBI:39568 name: 1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid def: "An azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively." [] synonym: "1-{[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}-3-(3-carbamimidamidopropyl)-4-oxoazetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31N7O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=MFTQITSPGQORDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24436 is_a: CHEBI:46891 is_a: CHEBI:46919 is_a: CHEBI:35627 [Term] id: CHEBI:45154 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidenecyanamide is_a: CHEBI:38823 is_a: CHEBI:24436 relationship: has_functional_parent CHEBI:16698 [Term] id: CHEBI:42669 name: N-\{[(2S)-1-(N-\{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl\}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl\}-D-tyrosyl-N(6)-carbamimidoyl-L-lysinamide is_a: CHEBI:24436 is_a: CHEBI:47923 is_a: CHEBI:46959 [Term] id: CHEBI:47417 name: N(2)-carbamimidoyl-N-\{2-[4-(3-\{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl\}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl\}-D-leucinamide def: "A leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine" [] synonym: "N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H37Cl2N7O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNZHOIDQBPFEJU-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526170 "ChEMBL COMPOUND" is_a: CHEBI:24436 is_a: CHEBI:47003 is_a: CHEBI:36055 is_a: CHEBI:36683 is_a: CHEBI:48654 is_a: CHEBI:24373 [Term] id: CHEBI:42708 name: 9-(2-\{[amino(iminio)methyl]amino\}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one is_a: CHEBI:48134 is_a: CHEBI:21731 is_a: CHEBI:24436 is_a: CHEBI:19569 [Term] id: CHEBI:41126 name: (6S,8aS)-2-(benzylsulfonyl)-N-\{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl\}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide is_a: CHEBI:48337 is_a: CHEBI:24436 is_a: CHEBI:35358 is_a: CHEBI:29347 is_a: CHEBI:48591 [Term] id: CHEBI:17073 name: Cypridina luciferin alt_id: CHEBI:20885 alt_id: CHEBI:12419 alt_id: CHEBI:4043 def: "An imidazopyrazine that has formula C22H27N7O." [] synonym: "[3-[3,7-dihydro-6-(1H-indol-3-yl)-2-[(S)-1-methyl-6-propyl]-3-oxoimidazo[1,2-a]pyrazin-8-yl]propyl]guanidine" RELATED [IUBMB:] synonym: "1-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cypridinluciferin" RELATED [ChEBI:] synonym: "Cypridina luciferin" EXACT [KEGG COMPOUND:] synonym: "C22H27N7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPWSXGBDMGKKS-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7273-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C02825 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:24828 is_a: CHEBI:24436 is_a: CHEBI:37847 relationship: is_conjugate_base_of CHEBI:58006 relationship: has_role CHEBI:25078 [Term] id: CHEBI:40745 name: 2-\{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl\}guanidine is_a: CHEBI:48337 is_a: CHEBI:24436 [Term] id: CHEBI:47142 name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide is_a: CHEBI:24436 is_a: CHEBI:38418 is_a: CHEBI:36683 is_a: CHEBI:38337 is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:40238 name: 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:24436 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:40172 name: 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide is_a: CHEBI:24436 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41191 name: 6-[4-amino-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3-[3-amino-5-(N-methylguanidino)pentanoylamino]-3,6-dihydro-2H-pyran-2-carboxylic acid is_a: CHEBI:48512 is_a: CHEBI:24436 is_a: CHEBI:29347 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:40240 name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide is_a: CHEBI:24436 is_a: CHEBI:38418 is_a: CHEBI:26513 is_a: CHEBI:48536 [Term] id: CHEBI:41294 name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{1-[(1E)-ethanimidoyl]piperidin-4-yl\}oxy)phenyl]propanoic acid is_a: CHEBI:24436 is_a: CHEBI:48591 is_a: CHEBI:25477 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:47416 name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-\{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)acetamide is_a: CHEBI:24436 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:36683 is_a: CHEBI:48654 [Term] id: CHEBI:47418 name: N-(2-\{4-[3-(4-\{[4-(acetylamino)benzyl]oxy\}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)-N(2)-carbamimidoyl-D-leucinamide is_a: CHEBI:24436 is_a: CHEBI:47003 is_a: CHEBI:48654 is_a: CHEBI:36683 [Term] id: CHEBI:48656 name: N-carbamimidoylpiperidine synonym: "N-carbamimidoylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:24436 [Term] id: CHEBI:41512 name: [7-(2-\{4-[(2S)-2-(\{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl\}amino)-3-methoxy-3-oxopropyl]phenyl\}ethyl)-1H-indol-3-yl](oxo)acetic acid is_a: CHEBI:24803 is_a: CHEBI:48656 [Term] id: CHEBI:41142 name: (3S)-1-[(E)-amino(imino)methyl]-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)piperidine-3-carboxamide is_a: CHEBI:46766 is_a: CHEBI:48592 is_a: CHEBI:48656 [Term] id: CHEBI:39695 name: 3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine is_a: CHEBI:48656 is_a: CHEBI:22278 [Term] id: CHEBI:39886 name: 3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine is_a: CHEBI:48656 is_a: CHEBI:22278 [Term] id: CHEBI:43313 name: N-[(1R)-2-\{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl\}-1-(cyclohexylmethyl)-2-oxoethyl]glycine is_a: CHEBI:24436 is_a: CHEBI:48591 is_a: CHEBI:48592 [Term] id: CHEBI:47162 name: N-[(1S)-1-\{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide is_a: CHEBI:24436 is_a: CHEBI:38418 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:40422 name: N-[(1S)-1-\{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-4-methylpentanamide is_a: CHEBI:24436 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:16459 [Term] id: CHEBI:45325 name: (3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is_a: CHEBI:46956 is_a: CHEBI:29347 is_a: CHEBI:24436 is_a: CHEBI:35358 [Term] id: CHEBI:45329 name: N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide is_a: CHEBI:37947 is_a: CHEBI:24436 is_a: CHEBI:29347 [Term] id: CHEBI:42632 name: 2-(4-\{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl\}-1,3-thiazol-2-yl)guanidine is_a: CHEBI:24436 is_a: CHEBI:38418 is_a: CHEBI:26961 is_a: CHEBI:22715 [Term] id: CHEBI:40251 name: N-\{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl\}-N(2)-carbamoyl-L-valinamide is_a: CHEBI:24436 is_a: CHEBI:38418 is_a: CHEBI:27267 [Term] id: CHEBI:47277 name: N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-L-asparaginyl-N-\{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl\}-L-valinamide is_a: CHEBI:46761 is_a: CHEBI:24436 is_a: CHEBI:38418 [Term] id: CHEBI:30270 name: E64 alt_id: CHEBI:42162 alt_id: CHEBI:4729 alt_id: CHEBI:30208 def: "An epoxy monocarboxylic acid that has formula C15H27N5O5." [] synonym: "E-64" RELATED [UniProt:] synonym: "E-64" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-3-[((1S)-1-{[4-(carbamimidamido)butyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid" RELATED [IUBMB:] synonym: "E 64" RELATED [ChemIDplus:] synonym: "C15H27N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTLYEAJONXGNFG-DCAQKATOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:472418 "ChEMBL COMPOUND" xref: Beilstein:6666631 "Beilstein Registry Number" xref: Wikipedia:E-64 "Wikipedia" xref: PDBeChem:E64 "PDBeChem" xref: KEGG COMPOUND:C01341 "KEGG COMPOUND" xref: KEGG COMPOUND:66701-25-5 "CAS Registry Number" xref: ChemIDplus:66701-25-5 "CAS Registry Number" is_a: CHEBI:23931 is_a: CHEBI:35735 is_a: CHEBI:24436 relationship: has_role CHEBI:37670 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:35442 [Term] id: CHEBI:50663 name: zanamivir alt_id: CHEBI:10104 alt_id: CHEBI:46607 def: "A guanidine that has formula C12H20N4O7." [] synonym: "zanamivir" RELATED INN [KEGG DRUG:] synonym: "5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" RELATED [IUPAC:] synonym: "Relenza" RELATED BRAND_NAME [KEGG DRUG:] synonym: "4-guanidino-Neu5Ac2en" RELATED [ChemIDplus:] synonym: "4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid" RELATED [ChemIDplus:] synonym: "GANA" RELATED [ChemIDplus:] synonym: "(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid" RELATED [IUPAC:] synonym: "ZANAMIVIR" EXACT [PDBeChem:] synonym: "C12H20N4O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Zanamivir "Wikipedia" xref: ChEMBL:473806 "ChEMBL COMPOUND" xref: KEGG DRUG:D00902 "KEGG DRUG" xref: KEGG COMPOUND:C08095 "KEGG COMPOUND" xref: Beilstein:7083099 "Beilstein Registry Number" xref: KEGG COMPOUND:139110-80-8 "CAS Registry Number" xref: ChemIDplus:139110-80-8 "CAS Registry Number" xref: Patent:US5360817 "Patent" xref: DrugBank:DB00558 "DrugBank" xref: Patent:WO9116320 "Patent" xref: PDBeChem:ZMR "PDBeChem" is_a: CHEBI:24436 [Term] id: CHEBI:51043 name: tegaserod def: "A hydrazine that has formula C16H23N5O." [] synonym: "1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine" RELATED [ChemIDplus:] synonym: "tegaserod" RELATED INN [ChEBI:] synonym: "tegaserod" RELATED INN [ChemIDplus:] synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tegaserod" RELATED INN [ChEBI:] synonym: "tegaserodum" RELATED INN [ChEBI:] synonym: "C16H23N5O" RELATED FORMULA [ChEBI:] synonym: "CCCCCNC(=N)N\\N=C\\c1c[nH]c2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=IKBKZGMPCYNSLU-RGVLZGJSSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Tegaserod "Wikipedia" xref: Patent:EP505322 "Patent" xref: Patent:US5510353 "Patent" xref: DrugBank:DB01079 "DrugBank" xref: ChEMBL:222247 "ChEMBL COMPOUND" xref: KEGG DRUG:D06056 "KEGG DRUG" xref: ChemIDplus:145158-71-0 "CAS Registry Number" is_a: CHEBI:24436 relationship: has_role CHEBI:35941 is_a: CHEBI:35359 is_a: CHEBI:24631 is_a: CHEBI:24828 [Term] id: CHEBI:40618 name: aminoguanidine alt_id: CHEBI:475161 def: "A compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide." [] synonym: "hydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pimagedine" RELATED INN [ChemIDplus:] synonym: "Guanyl hydrazine" RELATED [ChemIDplus:] synonym: "2-aminoguanidine" RELATED [ChEBI:] synonym: "Imino semicarbazide" RELATED [ChemIDplus:] synonym: "Monoaminoguanidine" RELATED [ChemIDplus:] synonym: "2-azanylguanidine" RELATED [ChEBI:] synonym: "AG" RELATED [ChEBI:] synonym: "AMINOGUANIDINE" EXACT [PDBeChem:] synonym: "aminoguanidine" EXACT [ChEMBL:] synonym: "hydrazinecarboximidamide" RELATED [ChEMBL:] synonym: "CH6N4" RELATED FORMULA [ChEBI:] synonym: "NNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=HAMNKKUPIHEESI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AGU "PDBeChem" xref: ChemIDplus:79-17-4 "CAS Registry Number" xref: Beilstein:741921 "Beilstein Registry Number" xref: CiteXplore:10848923 "PubMed citation" is_a: CHEBI:24436 relationship: has_role CHEBI:38623 is_a: CHEBI:64708 [Term] id: CHEBI:125204 name: 4-guanidinobenzoic acid alt_id: CHEBI:42695 def: "Benzoic acid substituted at the para position by a guanidino group." [] synonym: "p-guanidinobenzoic acid" RELATED [ChEBI:] synonym: "4-Guanidino-benzoic acid" RELATED [ChEMBL:] synonym: "4-carbamimidamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(=N)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTSBZBQQRIYCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2369015 "Beilstein Registry Number" xref: ChemIDplus:16060-65-4 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: PDBeChem:GBS "PDBeChem" is_a: CHEBI:24436 [Term] id: CHEBI:53662 name: biguanides alt_id: CHEBI:35529 def: "A class of oral hypoglycemic drugs used for diabetes mellitus or prediabetes treatment. They have a structure based on the 2-carbamimidoylguanidine skeleton." [] is_a: CHEBI:24436 relationship: has_role CHEBI:35526 [Term] id: CHEBI:53661 name: alexidine def: "An amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge." [] synonym: "alexidine" RELATED INN [ChemIDplus:] synonym: "N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:] synonym: "N,N''''-hexane-1,6-diylbis[N'-(2-ethylhexyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)" RELATED [ChemIDplus:] synonym: "alexidina" RELATED INN [ChemIDplus:] synonym: "alexidinum" RELATED INN [ChemIDplus:] synonym: "C26H56N10" RELATED FORMULA [ChEBI:] synonym: "CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVVNPBBFUSSHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2404807 "Beilstein Registry Number" xref: ChemIDplus:22573-93-9 "CAS Registry Number" xref: ChEMBL:769160 "ChEMBL COMPOUND" xref: CiteXplore:10848923 "PubMed citation" is_a: CHEBI:53662 relationship: has_role CHEBI:33282 [Term] id: CHEBI:8455 name: proguanil def: "A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms." [] synonym: "proguanil" RELATED INN [ChemIDplus:] synonym: "Chloroguanide" RELATED [KEGG COMPOUND:] synonym: "N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide" RELATED [KEGG COMPOUND:] synonym: "proguanilum" RELATED INN [ChemIDplus:] synonym: "Chlorguanide" RELATED [ChemIDplus:] synonym: "1-(p-chlorophenyl)-5-isopropylbiguanide" RELATED [ChEBI:] synonym: "N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:420522 "ChEMBL COMPOUND" xref: ChemIDplus:500-92-5 "CAS Registry Number" xref: KEGG COMPOUND:500-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C07631 "KEGG COMPOUND" xref: Wikipedia:Proguanil "Wikipedia" xref: Beilstein:2811599 "Beilstein Registry Number" xref: CiteXplore:10848923 "PubMed citation" is_a: CHEBI:53662 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:35820 is_a: CHEBI:36683 [Term] id: CHEBI:385425 name: [N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid alt_id: CHEBI:42679 def: "A trisubstituted guanidine, which is known to act as a highly potent sweetening agent." [] synonym: "CP-Dpm-GA" RELATED [ChemIDplus:] synonym: "2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid" RELATED [PDB:] synonym: "N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-Cyanophenyl)-N'-(diphenylmethyl)-N''-(carboxymethyl)guanidine" RELATED [ChemIDplus:] synonym: "N-(4-Cyanophenyl)-N'-(diphenylmethyl)guanidineacetic acid" RELATED [ChemIDplus:] synonym: "NC-174" RELATED [ChemIDplus:] synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\N=C(\\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=KGHMYJFHUHFOGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1ETZ "PDB" xref: PDB:2CGR "PDB" xref: CiteXplore:7893280 "PubMed citation" xref: CiteXplore:10993728 "PubMed citation" xref: ChemIDplus:138460-25-0 "CAS Registry Number" is_a: CHEBI:24373 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:50505 is_a: CHEBI:24436 [Term] id: CHEBI:15728 name: 4-guanidinobutanoic acid alt_id: CHEBI:20372 alt_id: CHEBI:1834 alt_id: CHEBI:11991 def: "The 4-guanidino derivative of butanoic acid." [] synonym: "4-(carbamimidamido)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutyric acid" RELATED [ChemIDplus:] synonym: "gamma-Guanidinobutyrate" RELATED [ChemIDplus:] synonym: "4-Guanidinobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-guanidinobutanoic acid" EXACT [UniProt:] synonym: "C5H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:125547 "ChEMBL COMPOUND" xref: ChemIDplus:463-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C01035 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:57486 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:15968 name: 3-guanidinopropanoic acid alt_id: CHEBI:20026 alt_id: CHEBI:1507 alt_id: CHEBI:11797 def: "A guanidine compound bearing an N-(2-carboxyethyl) substituent." [] synonym: "N-[amino(imino)methyl]-beta-alanine" RELATED [ChEBI:] synonym: "3-carbamimidamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Guanidinopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-guanidinopropanoic acid" EXACT [UniProt:] synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:124701 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03065 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:57593 [Term] id: CHEBI:25265 name: methyl-L-arginine is_a: CHEBI:22617 is_a: CHEBI:25269 is_a: CHEBI:24436 [Term] id: CHEBI:20604 name: 5-methyl-L-arginine def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25265 [Term] id: CHEBI:52504 name: (5S)-5-methyl-L-arginine def: "A 5-methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(5S)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5S)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11366626 "Beilstein Registry Number" is_a: CHEBI:20604 relationship: is_conjugate_base_of CHEBI:40617 [Term] id: CHEBI:52505 name: (5R)-5-methyl-L-arginine def: "A 5-methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(5R)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11366630 "Beilstein Registry Number" is_a: CHEBI:20604 [Term] id: CHEBI:21848 name: N(5)-methyl-L-arginine def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "delta-N-Methylarginine" RELATED [ChemIDplus:] synonym: "delta-N-methylarginine" RELATED [ChEBI:] synonym: "(2S)-2-amino-5-(N-methylcarbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "N(5)-carbamimidoyl-N(5)-methyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCC[C@H](N)C(O)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKCWNEVAXQCMGP-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77044-73-6 "CAS Registry Number" xref: Beilstein:4992308 "Beilstein Registry Number" xref: ChEMBL:264692 "ChEMBL COMPOUND" is_a: CHEBI:25265 [Term] id: CHEBI:17929 name: N(omega),N(omega)-dimethyl-L-arginine alt_id: CHEBI:12680 alt_id: CHEBI:25683 alt_id: CHEBI:7432 alt_id: CHEBI:21908 alt_id: CHEBI:41833 def: "A methyl-L-arginine having two methyl groups both attached to the primary amino moiety of the guanidino group." [] synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(G1),N(G1)-dimethylarginine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "guanidino-N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G),N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "asymmetric dimethylarginine" RELATED [ChEBI:] synonym: "NG,NG-Dimethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "NG,NG-DIMETHYL-L-ARGININE" RELATED [PDBeChem:] synonym: "C8H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30315-93-6 "CAS Registry Number" xref: ChEMBL:546789 "ChEMBL COMPOUND" xref: Beilstein:2261521 "Beilstein Registry Number" xref: KEGG COMPOUND:C03626 "KEGG COMPOUND" xref: PDBeChem:DA2 "PDBeChem" relationship: is_conjugate_base_of CHEBI:58326 relationship: has_role CHEBI:61908 is_a: CHEBI:25265 [Term] id: CHEBI:61896 name: N(omega),N(omega)-dimethyl-L-arginine residue def: "An alpha-amino-acid residue derived from N(omega),N(omega)-dimethyl-L-arginine." [] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine residue" RELATED [ChEBI:] synonym: "N(G)-dimethylarginine residue" RELATED [ChEBI:] synonym: "N(G),N(G)-dimethylarginine residue" RELATED [ChEBI:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine residue" RELATED [ChEBI:] synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine residue" RELATED [ChEBI:] synonym: "N(G1),N(G1)-dimethylarginine residue" RELATED [ChEBI:] synonym: "asymmetric dimethylarginine residue" RELATED [ChEBI:] synonym: "guanidino-N,N-dimethylarginine residue" RELATED [ChEBI:] synonym: "N,N-dimethylarginine residue" RELATED [ChEBI:] synonym: "C8H16N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_conjugate_base_of CHEBI:61897 relationship: is_substituent_group_from CHEBI:17929 [Term] id: CHEBI:28229 name: N(omega)-methyl-L-arginine alt_id: CHEBI:7547 alt_id: CHEBI:25685 alt_id: CHEBI:21921 def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "N-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "acide (2S)-2-amino-5-(3-methylguanidino)pentanoique" RELATED [ChEBI:] synonym: "N(5)-(metilamidino)-L-ornitina" RELATED [ChEBI:] synonym: "N(5)-[imino(methylamino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "targininum" RELATED [ChEBI:] synonym: "tilarginine" RELATED INN [ChemIDplus:] synonym: "L-NMMA" RELATED [ChemIDplus:] synonym: "targinine" RELATED [ChemIDplus:] synonym: "L-monomethylarginine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tilargininum" RELATED INN [ChEBI:] synonym: "targinina" RELATED [ChEBI:] synonym: "omega-N-monomethylarginine" RELATED [ChemIDplus:] synonym: "N(G)-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "N(5)-(methylamidino)-L-ornithine" RELATED [ChemIDplus:] synonym: "omega-N-methylarginine" RELATED [ChemIDplus:] synonym: "N(5)-(N-methylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "tilarginina" RELATED INN [ChEBI:] synonym: "Ngamma-Monomethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2262067 "Beilstein Registry Number" xref: ChEMBL:525372 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03884 "KEGG COMPOUND" xref: ChemIDplus:17035-90-4 "CAS Registry Number" relationship: is_tautomer_of CHEBI:60257 is_a: CHEBI:25265 [Term] id: CHEBI:25682 name: N(omega),N'(omega)-dimethyl-L-arginine alt_id: CHEBI:39780 def: "A methyl-L-arginine having two methyl groups at the N(omega)- and N'(omega)-positions" [] synonym: "N,N'-Dimethylarginine" RELATED [ChemIDplus:] synonym: "N(G1),N(G2)-Dimethylarginine" RELATED [ChemIDplus:] synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid" RELATED [ChEBI:] synonym: "N(3),N(4)-dimethylarginine" RELATED [ChEBI:] synonym: "(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "N(3),N(4)-dimethyl-L-arginine" RELATED [ChEBI:] synonym: "N(5)-[bis(methylamino)methylene]-L-ornithine" RELATED [ChEBI:] synonym: "Guanidino-N(1),N(2)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" RELATED [ChEBI:] synonym: "N(5)-(N,N'-dimethylamidino)-L-ornithine" RELATED [ChEBI:] synonym: "N5-((methylamino)(methylimino)methyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "symmetric dimethylarginine" RELATED [ChEBI:] synonym: "N(G),N'(G)-dimethylarginine" RELATED [ChEBI:] synonym: "N(G),N'(G)-dimethyl-L-arginine" RELATED [ChEBI:] synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCCC[C@H](N)C(O)=O)=N\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30344-00-4 "CAS Registry Number" xref: CiteXplore:12782025 "PubMed citation" xref: CiteXplore:16182327 "PubMed citation" xref: CiteXplore:18815077 "PubMed citation" xref: CiteXplore:11437716 "PubMed citation" xref: CiteXplore:11950212 "PubMed citation" xref: CiteXplore:12466365 "PubMed citation" xref: CiteXplore:16380646 "PubMed citation" xref: CiteXplore:18515076 "PubMed citation" xref: CiteXplore:19668105 "PubMed citation" xref: CiteXplore:21303648 "PubMed citation" xref: CiteXplore:21278301 "PubMed citation" xref: CiteXplore:15827267 "PubMed citation" xref: CiteXplore:15494416 "PubMed citation" xref: CiteXplore:20936901 "PubMed citation" xref: CiteXplore:19803415 "PubMed citation" xref: Beilstein:7973080 "Beilstein Registry Number" xref: CiteXplore:17709427 "PubMed citation" xref: DrugBank:DB02302 "DrugBank" xref: Reaxys:7973080 "Reaxys Registry Number" xref: PDBeChem:2MR "PDBeChem" is_a: CHEBI:25265 relationship: has_role CHEBI:61908 relationship: is_tautomer_of CHEBI:61914 [Term] id: CHEBI:61916 name: N(omega),N'(omega)-dimethyl-L-argininyl residue def: "An alpha-amino-acid residue derived from N(omega),N'(omega)-dimethyl-L-arginine." [] synonym: "N(omega),N'(omega)-dimethyl-L-argininyl" RELATED [ChEBI:] synonym: "C8H16N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:25682 [Term] id: CHEBI:60257 name: N(omega)-methyl-L-arginine zwitterion def: "The zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group." [] synonym: "(2S)-2-ammonio-5-(N'-methylcarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "CNC(=N)NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:28229 is_a: CHEBI:35238 relationship: is_conjugate_base_of CHEBI:114953 [Term] id: CHEBI:16209 name: hypotaurocyamine alt_id: CHEBI:5840 alt_id: CHEBI:14430 def: "A guanidine that has formula C3H9N3O2S." [] synonym: "2-(carbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-guanidinoethanesulfinic acid" RELATED [ChEBI:] synonym: "Hypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYRKWKDNGQIWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2355606 "Beilstein Registry Number" xref: KEGG COMPOUND:C02419 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16668 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:57679 [Term] id: CHEBI:32989 name: N(omega)-phosphohypotaurocyamine alt_id: CHEBI:12678 alt_id: CHEBI:7332 alt_id: CHEBI:21444 def: "A phosphoramide that has formula C3H10N3O5PS." [] synonym: "2-(phosphonocarbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-Phosphohypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "N-Phosphohypotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "C3H10N3O5PS" RELATED FORMULA [ChEBI:] synonym: "OS(=O)CCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGZSALVJNJADDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16209 is_a: CHEBI:17102 relationship: is_conjugate_acid_of CHEBI:58652 [Term] id: CHEBI:16652 name: 1,4-diguanidinobutane alt_id: CHEBI:18931 alt_id: CHEBI:11172 alt_id: CHEBI:537 def: "A guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions." [] synonym: "N,N'''-1,4-Butanediylbisguanidine" RELATED [ChemIDplus:] synonym: "1,1'-(butane-1,4-diyl)diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Arcaine" RELATED [ChemIDplus:] synonym: "Tetramethylenediguanide" RELATED [ChemIDplus:] synonym: "1,4-Diguanidinobutane" EXACT [KEGG COMPOUND:] synonym: "C6H16N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HGMDNMBBCKDWTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-05-8 "CAS Registry Number" xref: ChEMBL:270071 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03047 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37808 relationship: is_conjugate_base_of CHEBI:57848 is_a: CHEBI:24436 [Term] id: CHEBI:17110 name: 1-guanidino-1-deoxy-scyllo-inositol alt_id: CHEBI:11256 alt_id: CHEBI:625 alt_id: CHEBI:19042 def: "A derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group." [] synonym: "1-carbamimidamido-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carbamimidoylamino-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [ChEBI:] synonym: "C7H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQDZCCPYLOHOJ-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 relationship: is_conjugate_base_of CHEBI:58016 is_a: CHEBI:24436 [Term] id: CHEBI:17156 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol alt_id: CHEBI:11347 alt_id: CHEBI:804 alt_id: CHEBI:19180 def: "A derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively." [] synonym: "1-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXXWDCNDGPHMNA-FUHDGFEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01298 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 relationship: is_conjugate_base_of CHEBI:58035 is_a: CHEBI:24436 [Term] id: CHEBI:17228 name: taurocyamine alt_id: CHEBI:26855 alt_id: CHEBI:9409 alt_id: CHEBI:15198 def: "The N-amidino derivative of taurine." [] synonym: "2-(carbamimidamido)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[amino(imino)methyl]amino}ethanesulfonic acid" RELATED [IUPAC:] synonym: "guanidinoethane sulfonic acid" RELATED [ChemIDplus:] synonym: "N-(aminoiminomethyl) taurine" RELATED [ChEBI:] synonym: "Taurocyamine" EXACT [KEGG COMPOUND:] synonym: "C3H9N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:125738 "ChEMBL COMPOUND" xref: Beilstein:1775583 "Beilstein Registry Number" xref: ChemIDplus:543-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C01959 "KEGG COMPOUND" xref: KEGG COMPOUND:543-18-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:24436 relationship: is_tautomer_of CHEBI:58064 [Term] id: CHEBI:16621 name: N-phosphotaurocyamine alt_id: CHEBI:12614 alt_id: CHEBI:7334 alt_id: CHEBI:21782 def: "The N-phospho derivative of taurocyamine." [] synonym: "Taurocyaminphosphate" RELATED [ChemIDplus:] synonym: "2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphotaurocyamine" RELATED [ChemIDplus:] synonym: "N(omega)-Phosphotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "N-Phosphotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "Taurocyamine phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10N3O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOYGYOHHMWVUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4189-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C03149 "KEGG COMPOUND" xref: Beilstein:1802377 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17228 is_a: CHEBI:17102 relationship: is_conjugate_acid_of CHEBI:57838 [Term] id: CHEBI:17845 name: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol alt_id: CHEBI:19179 alt_id: CHEBI:803 alt_id: CHEBI:11346 def: "A guanidine that has formula C7H13N3O5." [] synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [ChEBI:] synonym: "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMPAYJAQJWVMJV-URDJKYRMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 relationship: is_conjugate_base_of CHEBI:58291 is_a: CHEBI:24436 [Term] id: CHEBI:26789 name: streptothricin def: "An N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine." [] synonym: "yazumycins" RELATED [ChEBI:] synonym: "racemomycins" RELATED [ChEBI:] synonym: "streptothricins" RELATED [ChEBI:] synonym: "C19H34N8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:23003 is_a: CHEBI:24436 is_a: CHEBI:33256 is_a: CHEBI:24995 relationship: has_role CHEBI:26619 [Term] id: CHEBI:60821 name: streptothricin F def: "A streptothricin in which the peptide side-chain consists of a single unit of beta-lysine." [] synonym: "racemomycin A" RELATED [ChemIDplus:] synonym: "4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "yazumycin A" RELATED [ChemIDplus:] synonym: "streptothricin VI" RELATED [ChemIDplus:] synonym: "antibiotic S 15-1A" RELATED [ChemIDplus:] synonym: "streptothricin" RELATED [ChEBI:] synonym: "C19H34N8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: ChemIDplus:3808-42-2 "CAS Registry Number" xref: Reaxys:6031385 "Reaxys Registry Number" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:26789 relationship: is_conjugate_base_of CHEBI:60822 relationship: has_role CHEBI:22582 [Term] id: CHEBI:60828 name: streptothricin D def: "A streptothricin in which the peptide side-chain consists of 3 units of beta-lysine." [] synonym: "antibiotic OP 2C" RELATED [ChemIDplus:] synonym: "2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "racemomycin B" RELATED [ChemIDplus:] synonym: "C31H58N12O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUJTXMVGXDQPNN-OTQKCRDJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: ChemIDplus:3776-37-2 "CAS Registry Number" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:26789 relationship: has_role CHEBI:22582 relationship: is_conjugate_base_of CHEBI:60829 [Term] id: CHEBI:60826 name: streptothricin acid def: "Any delta-amino acid obtained by the formal hydrolysis of the lactam group of a streptothricin." [] synonym: "yazumycins acids" RELATED [ChEBI:] synonym: "yazumycins acid" RELATED [ChEBI:] synonym: "streptothricin acids" RELATED [ChEBI:] synonym: "racemomycin acids" RELATED [ChEBI:] synonym: "racemomycin acid" RELATED [ChEBI:] synonym: "C19H36N8O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35931 is_a: CHEBI:21731 is_a: CHEBI:33256 is_a: CHEBI:24436 is_a: CHEBI:23003 [Term] id: CHEBI:60823 name: streptothricin F acid def: "The streptothricin acid obtained by hydrolysis of the lactam group of streptothricin F." [] synonym: "racemomycin A acid" RELATED [ChEBI:] synonym: "N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "yazumycin A acid" RELATED [ChEBI:] synonym: "streptothricin acid" RELATED [ChEBI:] synonym: "streptothricin VI acid" RELATED [ChEBI:] synonym: "antibiotic S 15-1A acid" RELATED [ChEBI:] synonym: "C19H36N8O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:60826 relationship: is_conjugate_base_of CHEBI:60838 [Term] id: CHEBI:60830 name: streptothricin D acid def: "The streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D." [] synonym: "racemomycin B acid" RELATED [ChEBI:] synonym: "2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotic OP 2C acid" RELATED [ChEBI:] synonym: "C31H60N12O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLWGZGTWTREZQM-UFFKCXTPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:60826 relationship: is_conjugate_base_of CHEBI:60839 [Term] id: CHEBI:17072 name: N-amidino-L-aspartic acid alt_id: CHEBI:21670 alt_id: CHEBI:7245 def: "An aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent." [] synonym: "L-N-amidinoaspartic acid" RELATED [ChemIDplus:] synonym: "N-carbamimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-carbamimidamidobutanedioic acid" RELATED [IUPAC:] synonym: "N-(aminoiminomethyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-Amidino-L-aspartic acid" EXACT [KEGG COMPOUND:] synonym: "Guanidinosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726856 "Beilstein Registry Number" xref: Reaxys:1726856 "Reaxys Registry Number" xref: ChemIDplus:6133-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C03139 "KEGG COMPOUND" xref: KEGG COMPOUND:6133-30-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:58005 is_a: CHEBI:24436 is_a: CHEBI:35692 is_a: CHEBI:22661 is_a: CHEBI:21672 relationship: is_conjugate_acid_of CHEBI:32813 [Term] id: CHEBI:27405 name: streptidine alt_id: CHEBI:26781 alt_id: CHEBI:9280 def: "An amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups." [] synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus:] synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-bis(aminoiminomethyl)streptamine" RELATED [ChEBI:] synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus:] synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI:] synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI:] synonym: "Streptidine" EXACT [KEGG COMPOUND:] synonym: "C8H18N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=MSXMXWJPFIDEMT-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2816623 "Reaxys Registry Number" xref: CiteXplore:11642734 "PubMed citation" xref: ChemIDplus:85-17-6 "CAS Registry Number" xref: CiteXplore:17609790 "PubMed citation" xref: CiteXplore:17011831 "PubMed citation" xref: MetaCyc:CPD-10148 "MetaCyc" xref: CiteXplore:15736038 "PubMed citation" xref: CiteXplore:6076630 "PubMed citation" xref: CiteXplore:16956741 "PubMed citation" xref: KEGG COMPOUND:85-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00837 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:24436 is_a: CHEBI:61689 relationship: has_role CHEBI:25212 [Term] id: CHEBI:28248 name: 2-deoxystreptidine alt_id: CHEBI:1091 alt_id: CHEBI:19571 def: "An amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen." [] synonym: "1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxystreptidine" EXACT [KEGG COMPOUND:] synonym: "C8H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=PYSUDYHJSLFULD-JDCCYXBGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02628 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:61689 is_a: CHEBI:24436 is_a: CHEBI:27136 [Term] id: CHEBI:17076 name: streptomycin alt_id: CHEBI:9284 alt_id: CHEBI:26784 alt_id: CHEBI:45745 alt_id: CHEBI:15119 def: "A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class" [] synonym: "SM" RELATED [KEGG DRUG:] synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC:] synonym: "streptomycin" RELATED INN [KEGG DRUG:] synonym: "Kantrex" RELATED BRAND_NAME [DrugBank:] synonym: "STREPTOMYCIN" EXACT [PDBeChem:] synonym: "C21H39N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15081082 "PubMed citation" xref: CiteXplore:16904706 "PubMed citation" xref: CiteXplore:13691614 "PubMed citation" xref: CiteXplore:13596285 "PubMed citation" xref: CiteXplore:21937264 "PubMed citation" xref: DrugBank:DB01082 "DrugBank" xref: CiteXplore:15686853 "PubMed citation" xref: CiteXplore:17429930 "PubMed citation" xref: CiteXplore:11905029 "PubMed citation" xref: CiteXplore:21362244 "PubMed citation" xref: CiteXplore:14623118 "PubMed citation" xref: CiteXplore:13116094 "PubMed citation" xref: Wikipedia:Streptomycin "Wikipedia" xref: CiteXplore:18173084 "PubMed citation" xref: CiteXplore:18916143 "PubMed citation" xref: CiteXplore:11228320 "PubMed citation" xref: CiteXplore:15207172 "PubMed citation" xref: CiteXplore:17105735 "PubMed citation" xref: CiteXplore:21593257 "PubMed citation" xref: Beilstein:74498 "Beilstein Registry Number" xref: CiteXplore:14828344 "PubMed citation" xref: CiteXplore:17238915 "PubMed citation" xref: CiteXplore:19052412 "PubMed citation" xref: Reaxys:74498 "Reaxys Registry Number" xref: CiteXplore:13136149 "PubMed citation" xref: CiteXplore:15137533 "PubMed citation" xref: CiteXplore:19335957 "PubMed citation" xref: KEGG DRUG:D08531 "KEGG DRUG" xref: CiteXplore:12118520 "PubMed citation" xref: CiteXplore:13990247 "PubMed citation" xref: CiteXplore:15736038 "PubMed citation" xref: CiteXplore:14852338 "PubMed citation" xref: CiteXplore:13985260 "PubMed citation" xref: CiteXplore:21350946 "PubMed citation" xref: ChemIDplus:57-92-1 "CAS Registry Number" xref: CiteXplore:13030054 "PubMed citation" xref: CiteXplore:14939639 "PubMed citation" xref: KEGG COMPOUND:C00413 "KEGG COMPOUND" xref: KEGG COMPOUND:57-92-1 "CAS Registry Number" xref: PDBeChem:SRY "PDBeChem" relationship: has_functional_parent CHEBI:27405 relationship: is_conjugate_base_of CHEBI:58007 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36043 is_a: CHEBI:26788 [Term] id: CHEBI:24750 name: 5'-hydroxystreptomycin def: "A streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring)" [] synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxystreptomycin" RELATED [ChemIDplus:] synonym: "Reticulin" RELATED [ChemIDplus:] synonym: "Streptomycin C" RELATED [ChemIDplus:] synonym: "C21H39N7O13" RELATED FORMULA [ChEBI:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFNXOACBUMGOPC-HZYVHMACSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:75222 "Reaxys Registry Number" xref: KEGG COMPOUND:C17571 "KEGG COMPOUND" xref: ChemIDplus:6835-00-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:26788 [Term] id: CHEBI:29076 name: 3''-adenylylstreptomycin alt_id: CHEBI:1316 alt_id: CHEBI:19819 alt_id: CHEBI:11667 def: "A nucleotide-oligosaccharide that has formula C31H51N12O18P." [] synonym: "[3-(5'-adenylyl)-2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "3''-Adenylylstreptomycin" EXACT [KEGG COMPOUND:] synonym: "C31H51N12O18P" RELATED FORMULA [ChEBI:] synonym: "C31H51N12O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXCKFFAFJMNLBC-YSLWDUGSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03462 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:26787 is_a: CHEBI:35244 is_a: CHEBI:37096 relationship: is_conjugate_base_of CHEBI:58605 [Term] id: CHEBI:17913 name: streptidine 6-phosphate alt_id: CHEBI:26782 alt_id: CHEBI:9281 alt_id: CHEBI:15118 alt_id: CHEBI:9282 def: "A derivative of streptidine having a phosphate group at the 6-position." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptidine-6-phosphate" RELATED [ChemIDplus:] synonym: "D-Streptamine, N,N'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Streptidine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C8H19N6O7P" RELATED FORMULA [ChemIDplus:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUUGVWGQJIFFRM-FUHDGFEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73679-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C01121 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:26613 relationship: is_tautomer_of CHEBI:60106 [Term] id: CHEBI:17265 name: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate alt_id: CHEBI:7664 alt_id: CHEBI:12703 alt_id: CHEBI:21930 def: "A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position." [] synonym: "Dihydrostreptosyl streptidine 6-phosphate" RELATED [ChemIDplus:] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "DHSSP" RELATED [ChemIDplus:] synonym: "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C14H29N6O11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUBKAAVMXLSLAZ-UVTYLADFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59719-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C04767 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:26613 relationship: is_tautomer_of CHEBI:58082 [Term] id: CHEBI:51032 name: epinastine def: "A benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine." [] synonym: "epinastine" RELATED INN [ChemIDplus:] synonym: "9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "epinastina" RELATED INN [ChemIDplus:] synonym: "3-amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine" RELATED [ChemIDplus:] synonym: "epinastine" RELATED INN [ChemIDplus:] synonym: "epinastinum" RELATED INN [ChemIDplus:] synonym: "(+-)-epinastine" RELATED [ChemIDplus:] synonym: "C16H15N3" RELATED FORMULA [KEGG DRUG:] synonym: "NC1=NCC2N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB2071095 "Patent" xref: KEGG DRUG:D07900 "KEGG DRUG" xref: Reaxys:3593307 "Reaxys Registry Number" xref: Wikipedia:Epinastine "Wikipedia" xref: DrugBank:DB00751 "DrugBank" xref: Patent:US4313931 "Patent" xref: ChemIDplus:80012-43-7 "CAS Registry Number" xref: ChEMBL:252610 "ChEMBL COMPOUND" xref: Beilstein:3593307 "Beilstein Registry Number" relationship: has_role CHEBI:50857 relationship: has_role CHEBI:37956 is_a: CHEBI:24436 is_a: CHEBI:35676 [Term] id: CHEBI:51035 name: R-epinastine def: "An epinastine that has R configuration at the chiral centre." [] synonym: "9,(13bR)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4354563 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:51032 relationship: is_enantiomer_of CHEBI:51036 [Term] id: CHEBI:51036 name: S-epinastine def: "An epinastine that has S configuration at the chiral centre." [] synonym: "9,(13bS)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00751 "DrugBank" xref: Beilstein:4354564 "Beilstein Registry Number" is_a: CHEBI:51032 relationship: is_enantiomer_of CHEBI:51035 [Term] id: CHEBI:32877 name: primary amine alt_id: CHEBI:26265 alt_id: CHEBI:26263 alt_id: CHEBI:8407 alt_id: CHEBI:8409 def: "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group." [] synonym: "primaeres Amin" RELATED [ChEBI:] synonym: "R-NH2" RELATED [IUPAC:] synonym: "primary amines" EXACT IUPAC_NAME [IUPAC:] synonym: "Primary amine" EXACT [KEGG COMPOUND:] synonym: "Primary monoamine" RELATED [KEGG COMPOUND:] synonym: "H2NR" RELATED FORMULA [ChEBI:] synonym: "N[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00893 "KEGG COMPOUND" xref: KEGG COMPOUND:C02580 "KEGG COMPOUND" is_a: CHEBI:50994 is_a: CHEBI:32952 [Term] id: CHEBI:17062 name: primary aliphatic amine alt_id: CHEBI:13431 alt_id: CHEBI:8749 synonym: "RCH2NH2" RELATED [ChEBI:] synonym: "primary aliphatic amines" RELATED [ChEBI:] synonym: "RCH2NH2" RELATED [KEGG COMPOUND:] synonym: "CH4NR" RELATED FORMULA [ChEBI:] synonym: "NC[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00375 "KEGG COMPOUND" is_a: CHEBI:32877 relationship: is_conjugate_base_of CHEBI:58001 [Term] id: CHEBI:15862 name: ethylamine alt_id: CHEBI:14228 alt_id: CHEBI:23998 alt_id: CHEBI:4897 alt_id: CHEBI:44361 def: "A two-carbon primary aliphatic amine." [] synonym: "aminoethane" RELATED [NIST Chemistry WebBook:] synonym: "ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminoethane" RELATED [NIST Chemistry WebBook:] synonym: "Ethylamine" EXACT [KEGG COMPOUND:] synonym: "ETHANAMINE" RELATED [PDBeChem:] synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-04-7 "CAS Registry Number" xref: ChEMBL:113397 "ChEMBL COMPOUND" xref: Gmelin:897 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-04-7 "CAS Registry Number" xref: Beilstein:505933 "Beilstein Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: KEGG COMPOUND:C00797 "KEGG COMPOUND" xref: KEGG COMPOUND:75-04-7 "CAS Registry Number" xref: PDBeChem:NEH "PDBeChem" is_a: CHEBI:17062 relationship: is_conjugate_base_of CHEBI:566789 [Term] id: CHEBI:22502 name: 2-aminoethyl group synonym: "2-aminoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoethyl group" RELATED [ChEBI:] synonym: "C2H6N" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:37807 relationship: is_substituent_group_from CHEBI:15862 is_a: CHEBI:24433 [Term] id: CHEBI:39505 name: 1-(1-phenylcyclopentyl)methylamine def: "A cyclopentane that has formula C12H17N." [] synonym: "1-METHYLAMINE-1-BENZYL-CYCLOPENTANE" RELATED [PDBeChem:] synonym: "1-Phenylcyclopentanemethylamine" RELATED [ChemIDplus:] synonym: "1-(1-phenylcyclopentyl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N" RELATED FORMULA [PDBeChem:] synonym: "NCC1(CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWOFBVBNFLWLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:441885 "ChEMBL COMPOUND" xref: PDBeChem:007 "PDBeChem" xref: ChemIDplus:17511-89-6 "CAS Registry Number" xref: Beilstein:2936636 "Beilstein Registry Number" is_a: CHEBI:17062 is_a: CHEBI:23493 [Term] id: CHEBI:2618 name: amantadine def: "An adamantane that has formula C10H17N." [] synonym: "amantadinum" RELATED INN [ChemIDplus:] synonym: "amantadina" RELATED INN [ChemIDplus:] synonym: "Virosol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Amantadine" EXACT [KEGG COMPOUND:] synonym: "1-aminoadamantane" RELATED [ChEBI:] synonym: "Aminoadamantane" RELATED [DrugBank:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-ylamine" RELATED [IUPAC:] synonym: "Amantidine" RELATED [DrugBank:] synonym: "1-adamantylamine" RELATED [ChEBI:] synonym: "amantadine" RELATED INN [ChemIDplus:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-amine" RELATED [NIST Chemistry WebBook:] synonym: "tricyclo[3.3.1.1(3,7)]decane-1-amine" RELATED [NIST Chemistry WebBook:] synonym: "Viregyt" RELATED BRAND_NAME [ChemIDplus:] synonym: "1-adamantanamine" RELATED [NIST Chemistry WebBook:] synonym: "adamantan-1-ylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17N" RELATED FORMULA [ChEBI:] synonym: "NC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2204333 "Beilstein Registry Number" xref: ChemIDplus:768-94-5 "CAS Registry Number" xref: Gmelin:27066 "Gmelin Registry Number" xref: KEGG DRUG:D07441 "KEGG DRUG" xref: DrugBank:DB00915 "DrugBank" xref: KEGG COMPOUND:768-94-5 "CAS Registry Number" xref: Wikipedia:Amantadine "Wikipedia" xref: KEGG COMPOUND:C06818 "KEGG COMPOUND" xref: NIST Chemistry WebBook:768-94-5 "CAS Registry Number" xref: ChEMBL:127647 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:40519 relationship: is_conjugate_base_of CHEBI:48320 is_a: CHEBI:17062 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: has_role CHEBI:35480 is_a: CHEBI:51339 relationship: has_role CHEBI:60797 [Term] id: CHEBI:34660 name: cyclopropylamine def: "A primary aliphatic amine that consists of cyclopropane bearing a single amino substituent." [] synonym: "Aminocyclopropane" RELATED [ChemIDplus:] synonym: "cyclopropanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N" RELATED FORMULA [ChEBI:] synonym: "NC1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJDQJBWANPRPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:765-30-0 "CAS Registry Number" xref: Reaxys:741858 "Reaxys Registry Number" xref: NIST Chemistry WebBook:765-30-0 "CAS Registry Number" xref: KEGG COMPOUND:C14150 "KEGG COMPOUND" xref: ChemIDplus:765-30-0 "CAS Registry Number" is_a: CHEBI:17062 [Term] id: CHEBI:15773 name: cyclohexylamine alt_id: CHEBI:23485 alt_id: CHEBI:4017 alt_id: CHEBI:14054 def: "A primary aliphatic amine that has formula C6H13N." [] synonym: "cyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexylamine" EXACT [KEGG COMPOUND:] synonym: "Cyclohexanamine" RELATED [KEGG COMPOUND:] synonym: "C6H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0690 "UM-BBD compID" xref: KEGG COMPOUND:C00571 "KEGG COMPOUND" xref: KEGG COMPOUND:108-91-8 "CAS Registry Number" is_a: CHEBI:17062 relationship: is_conjugate_base_of CHEBI:42939 [Term] id: CHEBI:43799 name: butan-1-amine def: "A primary aliphatic amine that has formula C4H11N." [] synonym: "n-butylamine" RELATED [ChemIDplus:] synonym: "n-C4H9NH2" RELATED [NIST Chemistry WebBook:] synonym: "mono-n-butylamine" RELATED [ChemIDplus:] synonym: "butanamine" RELATED [NIST Chemistry WebBook:] synonym: "n-Butylamin" RELATED [ChemIDplus:] synonym: "monobutylamine" RELATED [NIST Chemistry WebBook:] synonym: "1-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "butylamine" RELATED [ChemIDplus:] synonym: "1-butanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-aminobutane" RELATED [ChemIDplus:] synonym: "BUTYLAMINE" RELATED [PDBeChem:] synonym: "1-Aminobutan" RELATED [ChemIDplus:] synonym: "butan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11N" RELATED FORMULA [ChEBI:] synonym: "CCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113361 "ChEMBL COMPOUND" xref: PDBeChem:LYT "PDBeChem" xref: Gmelin:1784 "Gmelin Registry Number" xref: ChemIDplus:109-73-9 "CAS Registry Number" xref: Beilstein:605269 "Beilstein Registry Number" xref: NIST Chemistry WebBook:109-73-9 "CAS Registry Number" is_a: CHEBI:17062 [Term] id: CHEBI:50339 name: 4-aminobutyl group synonym: "lysine side-chain" RELATED [ChEBI:] synonym: "4-aminobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 relationship: is_substituent_group_from CHEBI:43799 [Term] id: CHEBI:25094 name: lysine def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." [] synonym: "Lysin" RELATED [ChEBI:] synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI:] synonym: "lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70-54-2 "CAS Registry Number" xref: Beilstein:1616991 "Beilstein Registry Number" xref: ChEMBL:134740 "ChEMBL COMPOUND" xref: Reaxys:1616991 "Reaxys Registry Number" xref: Gmelin:279284 "Gmelin Registry Number" xref: NIST Chemistry WebBook:70-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C16440 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32563 relationship: is_conjugate_base_of CHEBI:32564 is_a: CHEBI:35987 relationship: has_part CHEBI:50339 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:16855 name: D-lysine alt_id: CHEBI:42062 alt_id: CHEBI:4203 alt_id: CHEBI:21046 alt_id: CHEBI:12994 def: "The D-enantiomer of the alpha-amino acid lysine." [] synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lysin" RELATED [ChEBI:] synonym: "(R)-2,6-diaminohexanoic acid" RELATED [ChEBI:] synonym: "D-LYSINE" EXACT [PDBeChem:] synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-Lysine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB03252 "DrugBank" xref: HMDB:HMDB03405 "HMDB" xref: Gmelin:1926332 "Gmelin Registry Number" xref: MetaCyc:CPD-219 "MetaCyc" xref: ChemIDplus:923-27-3 "CAS Registry Number" xref: Reaxys:1722530 "Reaxys Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Beilstein:1722530 "Beilstein Registry Number" xref: ChEMBL:266943 "ChEMBL COMPOUND" xref: PDBeChem:DLY "PDBeChem" xref: KEGG COMPOUND:C00739 "KEGG COMPOUND" xref: KEGG COMPOUND:923-27-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:18019 relationship: is_conjugate_acid_of CHEBI:32556 relationship: is_conjugate_base_of CHEBI:32557 is_a: CHEBI:25094 is_a: CHEBI:16733 [Term] id: CHEBI:32559 name: D-lysyl group synonym: "D-lysyl" RELATED [JCBN:] synonym: "D-Lys-" RELATED [JCBN:] synonym: "(2R)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37903 relationship: is_enantiomer_of CHEBI:32553 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:32561 name: N(2)-D-lysino group synonym: "N(2)-D-lysino" RELATED [JCBN:] synonym: "N(alpha)-D-lysino" RELATED [ChEBI:] synonym: "-D-Lys" RELATED [ChEBI:] synonym: "[(1R)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32566 relationship: is_enantiomer_of CHEBI:32554 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:32562 name: N(6)-D-lysino group synonym: "N(6)-D-lysino" RELATED [JCBN:] synonym: "[(5R)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32567 relationship: is_enantiomer_of CHEBI:32555 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:29968 name: D-lysine residue synonym: "D-Lys" RELATED [JCBN:] synonym: "D-lysine residue" EXACT [JCBN:] synonym: "D-lysine base residue" RELATED [JCBN:] synonym: "-D-Lys-" RELATED [JCBN:] synonym: "DLys" RELATED [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32568 relationship: is_enantiomer_of CHEBI:29967 relationship: is_conjugate_base_of CHEBI:29970 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:18019 name: L-lysine alt_id: CHEBI:13135 alt_id: CHEBI:21351 alt_id: CHEBI:6264 alt_id: CHEBI:43950 def: "An L-alpha-amino acid; the L-isomer of lysine." [] synonym: "L-2,6-Diaminocaproic acid" RELATED [HMDB:] synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "Lys" RELATED [NIST Chemistry WebBook:] synonym: "(S)-lysine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lysin" RELATED [ChEBI:] synonym: "K" RELATED [NIST Chemistry WebBook:] synonym: "Lysine acid" RELATED [KEGG COMPOUND:] synonym: "L-Lysine" EXACT [KEGG COMPOUND:] synonym: "6-ammonio-L-norleucine" RELATED [PDBeChem:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:103059 "ChEMBL COMPOUND" xref: ChemIDplus:56-87-1 "CAS Registry Number" xref: DrugBank:DB00123 "DrugBank" xref: CiteXplore:17979222 "PubMed citation" xref: Beilstein:1722531 "Beilstein Registry Number" xref: MetaCyc:LYS "MetaCyc" xref: CiteXplore:22064742 "PubMed citation" xref: CiteXplore:17051348 "PubMed citation" xref: KEGG DRUG:D02304 "KEGG DRUG" xref: Reaxys:1722531 "Reaxys Registry Number" xref: Wikipedia:Lysine "Wikipedia" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:8070089 "PubMed citation" xref: HMDB:HMDB00182 "HMDB" xref: CiteXplore:22019452 "PubMed citation" xref: NIST Chemistry WebBook:56-87-1 "CAS Registry Number" xref: Gmelin:364182 "Gmelin Registry Number" xref: CiteXplore:22575419 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:C00047 "KEGG COMPOUND" xref: KEGG COMPOUND:56-87-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16855 relationship: is_conjugate_acid_of CHEBI:32550 relationship: is_conjugate_base_of CHEBI:32551 is_a: CHEBI:25094 is_a: CHEBI:15705 [Term] id: CHEBI:32553 name: L-lysyl group synonym: "(2S)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysyl" RELATED [JCBN:] synonym: "Lys-" RELATED [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37903 relationship: is_enantiomer_of CHEBI:32559 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:50039 name: deoxyhypusinyl group synonym: "(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H22N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50038 relationship: has_functional_parent CHEBI:32553 is_a: CHEBI:24433 [Term] id: CHEBI:32554 name: N(2)-L-lysino group synonym: "-Lys" RELATED [JCBN:] synonym: "[(1S)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-L-lysino" RELATED [JCBN:] synonym: "N(alpha)-L-lysino" RELATED [ChEBI:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32566 relationship: is_enantiomer_of CHEBI:32561 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:63766 name: O(3)-(2-L-lysino-2-oxoethyl)-O(1)-[4-(trifluoroacetamido)benzylcarbonyl]chloramphenicol def: "A carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3." [] synonym: "Sub-Lys" RELATED [ChEBI:] synonym: "N2()-({[(2R,3R)-2-[(dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(2-{4-[(trifluoroacetyl)amino]phenyl}acetoxy)propyl]oxy}acetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32Cl2F3N5O10" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](NC(=O)COC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H32Cl2F3N5O10/c30-25(31)26(42)38-21(14-48-15-22(40)37-20(27(43)44)3-1-2-12-35)24(17-6-10-19(11-7-17)39(46)47)49-23(41)13-16-4-8-18(9-5-16)36-28(45)29(32,33)34/h4-11,20-21,24-25H,1-3,12-15,35H2,(H,36,45)(H,37,40)(H,38,42)(H,43,44)/t20-,21+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNSGTNUZQZZKNS-YZUZCNPQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17428500 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:17698 relationship: has_part CHEBI:32554 is_a: CHEBI:33308 [Term] id: CHEBI:32555 name: N(6)-L-lysino group synonym: "[(5S)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-L-lysino" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32567 relationship: is_enantiomer_of CHEBI:32562 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:29967 name: L-lysine residue synonym: "L-lysine base residue" RELATED [JCBN:] synonym: "Lys" RELATED [JCBN:] synonym: "L-lysyl" RELATED [ChEBI:] synonym: "L-lysine residue" EXACT [JCBN:] synonym: "K" RELATED [JCBN:] synonym: "-Lys-" RELATED [JCBN:] synonym: "L-lysine" RELATED [RESID:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] xref: RESID:AA0012 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32568 relationship: is_enantiomer_of CHEBI:29968 relationship: is_conjugate_base_of CHEBI:29969 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:43755 name: lisinopril alt_id: CHEBI:43750 def: "A dipeptide that has formula C21H31N3O5." [] synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "lisinopril anhydrous" RELATED [ChemIDplus:] synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline" RELATED [ChemIDplus:] synonym: "[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE" RELATED [PDBeChem:] synonym: "C21H31N3O5" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLAWWYSOJDYHDC-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4276619 "Beilstein Registry Number" xref: ChemIDplus:76547-98-3 "CAS Registry Number" xref: Wikipedia:Lisinopril "Wikipedia" xref: ChEMBL:330659 "ChEMBL COMPOUND" xref: PDBeChem:LPR "PDBeChem" relationship: has_part CHEBI:32866 relationship: has_role CHEBI:35457 is_a: CHEBI:46761 relationship: has_part CHEBI:29967 [Term] id: CHEBI:14919 name: N(6)-lipoyl-L-lysine residue synonym: "[protein]-N(6)-(lipoyl)lysine" RELATED [UniProt:] synonym: "C14H24N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:29967 relationship: is_conjugate_base_of CHEBI:57280 [Term] id: CHEBI:15804 name: lipoylprotein alt_id: CHEBI:6500 alt_id: CHEBI:14523 synonym: "Lipoylprotein" EXACT [KEGG COMPOUND:] synonym: "C12H18N2O4S2R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02051 "KEGG COMPOUND" is_a: CHEBI:36072 relationship: has_part CHEBI:14919 [Term] id: CHEBI:50746 name: N(6)-dihydrolipoyl-L-lysine residue alt_id: CHEBI:14918 alt_id: CHEBI:14951 synonym: "[protein]-N(6)-(dihydrolipoyl)lysine" RELATED [UniProt:] synonym: "C14H26N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:58839 is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:29967 [Term] id: CHEBI:16194 name: dihydrolipoylprotein alt_id: CHEBI:14155 alt_id: CHEBI:4570 synonym: "Dihydrolipoylprotein" EXACT [KEGG COMPOUND:] synonym: "C8H15OS2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02972 "KEGG COMPOUND" is_a: CHEBI:36072 relationship: has_part CHEBI:50746 [Term] id: CHEBI:14949 name: N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue synonym: "[protein]-S(8)-aminomethyldihydrolipoyllysine" RELATED [UniProt:] synonym: "C15H29N3O2S2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29967 is_a: CHEBI:33710 relationship: is_conjugate_base_of CHEBI:57281 [Term] id: CHEBI:16882 name: S(8)-aminomethyldihydrolipoylprotein alt_id: CHEBI:8951 alt_id: CHEBI:12744 synonym: "S-Aminomethyldihydrolipoylprotein" RELATED [KEGG COMPOUND:] synonym: "C9H18NOS2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01242 "KEGG COMPOUND" is_a: CHEBI:36072 relationship: has_part CHEBI:14949 [Term] id: CHEBI:59043 name: PAL def: "An oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier." [] synonym: "(12S,18S,21S,30S,33S,36S,39S)-15,21,30,36-tetrakis(4-aminobutyl)-12,39-bis{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-18,33-bis{4-[(5-carboxypentanoyl)amino]butyl}-6,14,17,20,23,28,31,34,37,45-decaoxo-7-oxa-13,16,19,22,29,32,35,38,44-nonaazapentacontane-1,50-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(2)'-(1,6-dioxohexane-1,6-diyl)bis[L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysine]" EXACT IUPAC_NAME [IUPAC:] synonym: "C90H161N19O27" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C90H161N19O27/c91-51-21-11-31-61(81(124)102-65(35-17-27-57-97-71(110)41-3-6-46-76(115)116)85(128)104-63(33-13-23-53-93)83(126)106-67(87(130)108-69(89(132)133)39-15-25-55-95)37-19-29-59-99-73(112)43-5-8-48-78(119)120)100-74(113)44-1-2-45-75(114)101-62(32-12-22-52-92)82(125)103-66(36-18-28-58-98-72(111)42-4-7-47-77(117)118)86(129)105-64(34-14-24-54-94)84(127)107-68(88(131)109-70(90(134)135)40-16-26-56-96)38-20-30-60-136-80(123)50-10-9-49-79(121)122/h61-70H,1-60,91-96H2,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,124)(H,103,125)(H,104,128)(H,105,129)(H,106,126)(H,107,127)(H,108,130)(H,109,131)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,132,133)(H,134,135)/t61-,62-,63-,64?,65-,66-,67-,68-,69-,70-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSOHHINCLARKW-CWNSVAACSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3611798 "PubMed citation" xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:51953 relationship: has_part CHEBI:29967 [Term] id: CHEBI:51807 name: procollagen 5-hydroxy-L-lysine alt_id: CHEBI:8441 alt_id: CHEBI:14890 synonym: "(2S,5R)- 5-hydroxy-L-lysine-[procollagen]" RELATED [IUBMB:] synonym: "procollagen 5-hydroxy-L-lysine" EXACT [IUBMB:] synonym: "Procollagen L-erythro-5-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "Procollagen 5-hydroxy-L-lysine" EXACT [KEGG COMPOUND:] synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01211 "KEGG COMPOUND" is_a: CHEBI:51808 relationship: is_conjugate_base_of CHEBI:58867 relationship: has_functional_parent CHEBI:29967 [Term] id: CHEBI:37628 name: desmosine def: "An aromatic amino acid that has formula C24H40N5O8." [] synonym: "4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Des" RELATED [ChEBI:] synonym: "C24H40N5O8" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVRNHHLCPGNDU-MUGJNUQGSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11003-57-9 "CAS Registry Number" xref: Beilstein:4074277 "Beilstein Registry Number" is_a: CHEBI:33856 relationship: has_functional_parent CHEBI:18019 [Term] id: CHEBI:37629 name: desmosine residue synonym: "C24H32N5O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:37628 [Term] id: CHEBI:53014 name: N(6)-carboxymethyl-L-lysine def: "An L-lysine derivative with a carboxymethyl substituent at the N(6)-position." [] synonym: "N(6)-(carboxymethyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-Carboxymethyllysine" RELATED [ChemIDplus:] synonym: "N(epsilon)-(Carboxymethyl)lysine" RELATED [ChemIDplus:] synonym: "N(epsilon)-carboxymethyl-L-lysine" RELATED [ChEBI:] synonym: "NECML" RELATED [ChemIDplus:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUXSIDPKKIEIMI-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4989963 "Reaxys Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: Beilstein:4989963 "Beilstein Registry Number" xref: ChemIDplus:5746-04-3 "CAS Registry Number" is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:18019 is_a: CHEBI:25095 [Term] id: CHEBI:53015 name: N(6)-carboxymethyl-L-lysine residue synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:53014 [Term] id: CHEBI:42024 name: N(6)-dansyl-L-lysine def: "An L-lysine derivative with a dansyl group at the N(6)-position." [] synonym: "N(epsilon)-Dansyl-L-lysine" RELATED [ChemIDplus:] synonym: "Dansyllysine" RELATED [ChemIDplus:] synonym: "N(6)-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dns-lysine" RELATED [ChemIDplus:] synonym: "C18H25N3O4S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQPRNSWQIAHPMS-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1WZ1 "PDB" xref: ChemIDplus:1101-84-4 "CAS Registry Number" xref: CiteXplore:16019026 "PubMed citation" xref: Beilstein:2786589 "Beilstein Registry Number" is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:18019 is_a: CHEBI:15705 relationship: has_role CHEBI:53000 [Term] id: CHEBI:37903 name: lysyl group alt_id: CHEBI:25096 alt_id: CHEBI:30777 synonym: "2,6-diaminohexanoyl" RELATED [IUPAC:] synonym: "lysyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:32567 name: N(6)-lysino group synonym: "N(6)-lysino" RELATED [JCBN:] synonym: "(5-amino-5-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25094 is_a: CHEBI:24433 [Term] id: CHEBI:32566 name: N(2)-lysino group synonym: "N(alpha)-lysino" RELATED [ChEBI:] synonym: "(5-amino-1-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-lysino" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25094 is_a: CHEBI:24433 [Term] id: CHEBI:32568 name: lysine residue synonym: "lysine base residue" RELATED [JCBN:] synonym: "lysyl" RELATED [ChEBI:] synonym: "lysine residue" EXACT [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_conjugate_base_of CHEBI:32579 relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:53078 name: N(6)-(2,4-dinitrophenyl)lysine def: "A lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." [] synonym: "Epsilon-dnp-lysine" RELATED [ChemIDplus:] synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:] synonym: "N(6)-(2,4-dinitrophenyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:] synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKPUNNTZKBSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:309840 "ChEMBL COMPOUND" xref: Beilstein:3039744 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:33704 is_a: CHEBI:35716 relationship: has_part CHEBI:50339 is_a: CHEBI:53079 relationship: has_functional_parent CHEBI:25094 [Term] id: CHEBI:53080 name: N(6)-(2,4-dinitrophenyl)-L-lysine def: "An L-lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." [] synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:] synonym: "N(6)-(2,4-dinitrophenyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "DNP-Lys" RELATED [ChEBI:] synonym: "DNP-L-Lys" RELATED [ChEBI:] synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:] synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:] synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKPUNNTZKBSR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2822998 "Beilstein Registry Number" xref: ChemIDplus:1094-76-4 "CAS Registry Number" xref: CiteXplore:12324415 "PubMed citation" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:53078 [Term] id: CHEBI:44639 name: tert-butylamine def: "A primary aliphatic amine that has formula C4H11N." [] synonym: "Trimethylaminomethane" RELATED [ChemIDplus:] synonym: "2-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Dimethylethanamine" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propanamine" RELATED [ChemIDplus:] synonym: "TERTIARY-BUTYLAMINE" RELATED [PDBeChem:] synonym: "1,1-Dimethylethylamine" RELATED [ChemIDplus:] synonym: "Erbumine" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "t-Butylamine" RELATED [ChemIDplus:] synonym: "C4H11N" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1867 "Gmelin Registry Number" xref: ChEMBL:113395 "ChEMBL COMPOUND" xref: ChemIDplus:75-64-9 "CAS Registry Number" xref: PDBeChem:NTB "PDBeChem" xref: NIST Chemistry WebBook:75-64-9 "CAS Registry Number" xref: Beilstein:605267 "Beilstein Registry Number" is_a: CHEBI:17062 relationship: is_conjugate_base_of CHEBI:224366 [Term] id: CHEBI:8025 name: perindopril erbumine def: "An addition compound that has formula C19H32N2O5.C4H11N." [] synonym: "(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)" RELATED [ChemIDplus:] synonym: "(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Perindopril erbumine" EXACT [KEGG COMPOUND:] synonym: "Aceon" RELATED BRAND_NAME [DrugBank:] synonym: "(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)" RELATED [ChEBI:] synonym: "C19H32N2O5.C4H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)N.[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNMDWMQHSMDDE-MHXJNQAMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00624 "KEGG DRUG" xref: KEGG COMPOUND:C07707 "KEGG COMPOUND" xref: ChEMBL:774294 "ChEMBL COMPOUND" xref: KEGG COMPOUND:107133-36-8 "CAS Registry Number" xref: DrugBank:DB00790 "DrugBank" is_a: CHEBI:35504 relationship: has_part CHEBI:44639 relationship: has_part CHEBI:8024 [Term] id: CHEBI:51824 name: N-(3-aminopropyl)-4-aminobutanal def: "The N-(3-aminopropyl) derivative of 4-aminobutanal." [] synonym: "4-(3-aminopropylamino)butyraldehyde" RELATED [ChEBI:] synonym: "4-[(3-aminopropyl)amino]butanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N2O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4175099 "Beilstein Registry Number" is_a: CHEBI:17478 is_a: CHEBI:17062 is_a: CHEBI:50981 relationship: is_conjugate_base_of CHEBI:58869 [Term] id: CHEBI:63866 name: octadecan-1-amine def: "An 18-carbon primary aliphatic amine." [] synonym: "Stearamine" RELATED [ChemIDplus:] synonym: "n-Octadecylamine" RELATED [ChemIDplus:] synonym: "Monooctadecylamine" RELATED [ChemIDplus:] synonym: "1-Octadecylamine" RELATED [ChemIDplus:] synonym: "1-Aminooctadecane" RELATED [ChemIDplus:] synonym: "octadecan-1-amine" EXACT [UniProt:] synonym: "n-Stearylamine" RELATED [ChemIDplus:] synonym: "Stearyl amine" RELATED [ChemIDplus:] synonym: "octadecan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecylamine" RELATED [ChemIDplus:] synonym: "Stearylamine" RELATED [SUBMITTER:] synonym: "1-octadecanamine" RELATED [SUBMITTER:] synonym: "C18H39N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=REYJJPSVUYRZGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:124-30-1 "CAS Registry Number" xref: CiteXplore:22084830 "PubMed citation" xref: CiteXplore:21147483 "PubMed citation" xref: NIST Chemistry WebBook:124-30-1 "CAS Registry Number" xref: CiteXplore:21561069 "PubMed citation" xref: Reaxys:636111 "Reaxys Registry Number" xref: ChEMBL:183540 "ChEMBL COMPOUND" is_a: CHEBI:17062 relationship: has_role CHEBI:63908 [Term] id: CHEBI:64312 name: memantine alt_id: CHEBI:34832 def: "A primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels." [] synonym: "1-Amino-3,5-dimethyladamantane" RELATED [ChemIDplus:] synonym: "3,5-dimethyladamantan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethyl-1-adamantanamine" RELATED [NIST Chemistry WebBook:] synonym: "memantine" RELATED INN [KEGG DRUG:] synonym: "memantinum" RELATED INN [DrugBank:] synonym: "1,3-Dimethyl-5-adamantanamine" RELATED [ChemIDplus:] synonym: "3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-1-aminoadamantane" RELATED [ChEBI:] synonym: "memantina" RELATED INN [DrugBank:] synonym: "C12H21N" RELATED FORMULA [ChEBI:] synonym: "CC12CC3CC(C)(C1)CC(N)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGYDGFZZOZRHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22300835 "PubMed citation" xref: CiteXplore:22327556 "PubMed citation" xref: CiteXplore:22134197 "PubMed citation" xref: DrugBank:DB01043 "DrugBank" xref: ChemIDplus:19982-08-2 "CAS Registry Number" xref: NIST Chemistry WebBook:19982-08-2 "CAS Registry Number" xref: CiteXplore:22392787 "PubMed citation" xref: KEGG DRUG:D08174 "KEGG DRUG" xref: Patent:US2011282100 "Patent" xref: ChEMBL:152523 "ChEMBL COMPOUND" xref: CiteXplore:22245025 "PubMed citation" xref: CiteXplore:22297273 "PubMed citation" xref: CiteXplore:22290557 "PubMed citation" xref: CiteXplore:22311362 "PubMed citation" xref: CiteXplore:22414570 "PubMed citation" xref: CiteXplore:22425751 "PubMed citation" xref: CiteXplore:22030128 "PubMed citation" xref: CiteXplore:22248638 "PubMed citation" xref: CiteXplore:20104942 "PubMed citation" xref: Reaxys:2075983 "Reaxys Registry Number" xref: CiteXplore:21955815 "PubMed citation" xref: CiteXplore:21953515 "PubMed citation" xref: Wikipedia:Memantine "Wikipedia" xref: CiteXplore:22329473 "PubMed citation" xref: KEGG COMPOUND:C13736 "KEGG COMPOUND" xref: KEGG COMPOUND:19982-08-2 "CAS Registry Number" is_a: CHEBI:51339 is_a: CHEBI:17062 relationship: has_parent_hydride CHEBI:40519 relationship: has_role CHEBI:48560 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:35469 relationship: is_conjugate_base_of CHEBI:64325 [Term] id: CHEBI:50048 name: phenylethylamine synonym: "phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] is_a: CHEBI:32877 [Term] id: CHEBI:670 name: 1-phenylethylamine def: "A phenylethylamine that has formula C8H11N." [] synonym: "alpha-Phenylethylamine" RELATED [KEGG COMPOUND:] synonym: "alpha-Methylbenzylamine" RELATED [KEGG COMPOUND:] synonym: "alpha-aminoethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenylethylamine" EXACT [KEGG COMPOUND:] synonym: "1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenethylamine" RELATED [ChemIDplus:] synonym: "1-amino-1-phenylethane" RELATED [ChemIDplus:] synonym: "alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02455 "KEGG COMPOUND" xref: Gmelin:26723 "Gmelin Registry Number" xref: ChEMBL:122324 "ChEMBL COMPOUND" xref: KEGG COMPOUND:98-84-0 "CAS Registry Number" xref: ChemIDplus:618-36-0 "CAS Registry Number" xref: Beilstein:636127 "Beilstein Registry Number" xref: KEGG COMPOUND:618-36-0 "CAS Registry Number" xref: NIST Chemistry WebBook:98-84-0 "CAS Registry Number" is_a: CHEBI:50048 [Term] id: CHEBI:35321 name: (1S)-1-phenylethanamine def: "A 1-phenylethylamine that has formula C8H11N." [] synonym: "L-alpha-methylbenzylamine" RELATED [ChemIDplus:] synonym: "(S)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "L-(-)-alpha-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:] synonym: "(alphaS)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "(-)-alpha-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-1-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "L(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2204907 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2627-86-3 "CAS Registry Number" xref: Gmelin:2893 "Gmelin Registry Number" xref: ChEMBL:123058 "ChEMBL COMPOUND" xref: ChemIDplus:2627-86-3 "CAS Registry Number" is_a: CHEBI:670 relationship: is_enantiomer_of CHEBI:35322 [Term] id: CHEBI:35322 name: (1R)-1-phenylethanamine def: "A 1-phenylethylamine that has formula C8H11N." [] synonym: "(alphaR)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "(R)-alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:] synonym: "(1R)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alpha-methylbenzylamine" RELATED [ChemIDplus:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2410916 "Beilstein Registry Number" xref: Gmelin:2894 "Gmelin Registry Number" xref: ChemIDplus:3886-69-9 "CAS Registry Number" xref: NIST Chemistry WebBook:3886-69-9 "CAS Registry Number" xref: ChEMBL:122882 "ChEMBL COMPOUND" is_a: CHEBI:670 relationship: is_enantiomer_of CHEBI:35321 [Term] id: CHEBI:50471 name: primary arylamine is_a: CHEBI:32877 [Term] id: CHEBI:50448 name: naphthylamine synonym: "naftilamina" RELATED [ChEBI:] synonym: "Aminonaphthalin" RELATED [ChEBI:] synonym: "Naphthylamin" RELATED [ChEBI:] synonym: "naphthalenamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:38034 is_a: CHEBI:50471 [Term] id: CHEBI:27878 name: 2-naphthylamine alt_id: CHEBI:19723 alt_id: CHEBI:1223 def: "A naphthylamine that has formula C10H9N." [] synonym: "naphthalen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "BNA" RELATED [ChemIDplus:] synonym: "2-Naphthylamin" RELATED [ChemIDplus:] synonym: "beta-Naphthylamin" RELATED [NIST Chemistry WebBook:] synonym: "2-naftilamina" RELATED [ChEBI:] synonym: "6-naphthylamine" RELATED [ChemIDplus:] synonym: "beta-naphthylamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-naftilamina" RELATED [NIST Chemistry WebBook:] synonym: "2-Naphthylamine" EXACT [KEGG COMPOUND:] synonym: "2-Naphthalenamine" RELATED [KEGG COMPOUND:] synonym: "2-Aminonaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBIJLHTVPXGSAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606264 "Beilstein Registry Number" xref: Gmelin:165176 "Gmelin Registry Number" xref: NIST Chemistry WebBook:91-59-8 "CAS Registry Number" xref: ChEMBL:128609 "ChEMBL COMPOUND" xref: ChemIDplus:91-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C02227 "KEGG COMPOUND" xref: KEGG COMPOUND:91-59-8 "CAS Registry Number" is_a: CHEBI:50448 [Term] id: CHEBI:50450 name: 1-naphthylamine alt_id: CHEBI:34098 alt_id: CHEBI:50449 def: "A naphthylamine that has formula C10H9N." [] synonym: "1-Naphthylamine" EXACT [KEGG COMPOUND:] synonym: "1-naphthalenamine" RELATED [NIST Chemistry WebBook:] synonym: "1-naftilamina" RELATED [ChemIDplus:] synonym: "alpha-naphthylamine" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-1-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminonaphthalene" RELATED [ChemIDplus:] synonym: "1-Naphthylamin" RELATED [ChemIDplus:] synonym: "1-naphthalamine" RELATED [ChemIDplus:] synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUFPHBVGCFYCNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:190130 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14790 "KEGG COMPOUND" xref: KEGG COMPOUND:134-32-7 "CAS Registry Number" xref: ChemIDplus:134-32-7 "CAS Registry Number" xref: Beilstein:386133 "Beilstein Registry Number" xref: NIST Chemistry WebBook:134-32-7 "CAS Registry Number" xref: Gmelin:165496 "Gmelin Registry Number" is_a: CHEBI:50448 [Term] id: CHEBI:34871 name: N-hydroxynaphthalen-1-amine def: "A N-substituted amine that has formula C10H9NO." [] synonym: "N-1-naphthylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxynaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-1-naphthylamine" RELATED [ChemIDplus:] synonym: "1-hydroxyaminonaphthalene" RELATED [ChemIDplus:] synonym: "alpha-naphthylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxy-1-naphthalenamine" RELATED [ChemIDplus:] synonym: "1-Naphthylhydroxylamine" RELATED [KEGG COMPOUND:] synonym: "N-Hydroxy-1-aminonaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ONc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFINLADSFPMHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2638939 "Beilstein Registry Number" xref: KEGG COMPOUND:C14789 "KEGG COMPOUND" xref: ChEMBL:234097 "ChEMBL COMPOUND" xref: KEGG COMPOUND:607-30-7 "CAS Registry Number" xref: ChemIDplus:607-30-7 "CAS Registry Number" is_a: CHEBI:35323 relationship: has_functional_parent CHEBI:50450 [Term] id: CHEBI:47800 name: anthracenamine synonym: "anthracenamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:62813-37-0 "CAS Registry Number" is_a: CHEBI:47801 is_a: CHEBI:50471 [Term] id: CHEBI:34260 name: anthracen-2-amine def: "An anthracenamine that has formula C14H11N." [] synonym: "anthracen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoanthracene" RELATED [KEGG COMPOUND:] synonym: "2-anthrylamine" RELATED [ChemIDplus:] synonym: "2-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "2-Anthramine" RELATED [KEGG COMPOUND:] synonym: "beta-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "2-anthracylamine" RELATED [ChemIDplus:] synonym: "C14H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCSBALJAGZKWFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14417 "KEGG COMPOUND" xref: ChemIDplus:2209414 "Beilstein Registry Number" xref: Gmelin:1912207 "Gmelin Registry Number" xref: NIST Chemistry WebBook:613-13-8 "CAS Registry Number" xref: KEGG COMPOUND:613-13-8 "CAS Registry Number" xref: ChemIDplus:613-13-8 "CAS Registry Number" xref: ChEMBL:234383 "ChEMBL COMPOUND" is_a: CHEBI:47800 [Term] id: CHEBI:40678 name: anthracen-1-amine def: "An anthracenamine that has formula C14H11N." [] synonym: "1-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthrylamine" RELATED [ChemIDplus:] synonym: "1-aminoanthracene" RELATED [ChemIDplus:] synonym: "anthracen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-anthramine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthracylamine" RELATED [ChemIDplus:] synonym: "ANTHRACEN-1-YLAMINE" RELATED [PDBeChem:] synonym: "alpha-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUENFNPLGJCNRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:610-49-1 "CAS Registry Number" xref: ChemIDplus:2209406 "Beilstein Registry Number" xref: NIST Chemistry WebBook:610-49-1 "CAS Registry Number" xref: ChEMBL:234221 "ChEMBL COMPOUND" xref: PDBeChem:ANC "PDBeChem" xref: Gmelin:676719 "Gmelin Registry Number" is_a: CHEBI:47800 [Term] id: CHEBI:50472 name: anthracen-9-amine def: "An anthracenamine that has formula C14H11N." [] synonym: "anthracen-9-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "9-anthramine" RELATED [ChemIDplus:] synonym: "10-anthracylamine" RELATED [ChemIDplus:] synonym: "9-anthracenamine" RELATED [ChemIDplus:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "Nc1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LHNICELDCMPPDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:779-03-3 "CAS Registry Number" xref: ChemIDplus:2209405 "Beilstein Registry Number" xref: ChEMBL:234220 "ChEMBL COMPOUND" xref: ChemIDplus:779-03-3 "CAS Registry Number" is_a: CHEBI:47800 [Term] id: CHEBI:50473 name: phenanthrenamine is_a: CHEBI:50471 [Term] id: CHEBI:50475 name: phenanthren-9-amine alt_id: CHEBI:50474 alt_id: CHEBI:40368 def: "A phenanthrenamine that has formula C14H11N." [] synonym: "phenanthren-9-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-aminophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "9-phenanthrylamine" RELATED [NIST Chemistry WebBook:] synonym: "9-phenanthrenamine" RELATED [NIST Chemistry WebBook:] synonym: "9-AMINOPHENANTHRENE" RELATED [PDBeChem:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "Nc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHQWOBUUIPWAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:947-73-9 "CAS Registry Number" xref: ChemIDplus:2209422 "Beilstein Registry Number" xref: ChEMBL:233055 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:947-73-9 "CAS Registry Number" xref: PDBeChem:9AP "PDBeChem" is_a: CHEBI:50473 [Term] id: CHEBI:4708 name: doxazosin def: "A N-acylpiperazine that has formula C23H25N5O5." [] synonym: "doxazosinum" RELATED INN [WHO MedNet:] synonym: "doxazosin" RELATED INN [WHO MedNet:] synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "doxazosina" RELATED INN [WHO MedNet:] synonym: "1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:] synonym: "Doxazosin" EXACT [KEGG COMPOUND:] synonym: "1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:] synonym: "doxazosine" RELATED INN [WHO MedNet:] synonym: "C23H25N5O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74191-85-8 "CAS Registry Number" xref: Patent:DE2847623 "Patent" xref: KEGG DRUG:D07874 "KEGG DRUG" xref: Patent:US4188390 "Patent" xref: ChEMBL:133373 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06970 "KEGG COMPOUND" xref: DrugBank:DB00590 "DrugBank" xref: Wikipedia:Doxazosin "Wikipedia" xref: Beilstein:731849 "Beilstein Registry Number" is_a: CHEBI:50471 is_a: CHEBI:38530 is_a: CHEBI:46844 is_a: CHEBI:46848 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35610 is_a: CHEBI:64096 [Term] id: CHEBI:53613 name: 2,5-dimethyl-p-phenylenediamine def: "p-Xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine." [] synonym: "2,5-dimethylphenylene-1,4-diamine" RELATED [ChEBI:] synonym: "1,4-dimethylphenylene-2,5-diamine" RELATED [ChEBI:] synonym: "2,5-dimethyl-1,4-benzoquinonediamine" RELATED [ChEBI:] synonym: "2,5-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2,5-dimethylaniline" RELATED [ChemIDplus:] synonym: "C8H12N2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(N)c(C)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWAPJIHJXDYDPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2802422 "Beilstein Registry Number" xref: ChemIDplus:6393-01-7 "CAS Registry Number" xref: ChEMBL:1258449 "ChEMBL COMPOUND" xref: CiteXplore:19469519 "PubMed citation" is_a: CHEBI:50471 relationship: has_parent_hydride CHEBI:27417 [Term] id: CHEBI:174690 name: clenbuterol def: "Clenbuterol is a primary arylamine that is 2,6-dichloroaniline in which the hydrogen at position 4 is substituted by a 2-(tert-butylamino)-1-hydroxyethyl group." [] synonym: "(+-)-clenbuterol" RELATED [ChEBI:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol" RELATED [ChemIDplus:] synonym: "CLENBUTEROL" EXACT [ChEMBL:] synonym: "clenbuterolum" RELATED INN [ChemIDplus:] synonym: "1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol" RELATED [ChEMBL:] synonym: "clenbuterol" RELATED INN [ChemIDplus:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol" RELATED [ChemIDplus:] synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3536712 "Patent" xref: DrugBank:DB01407 "DrugBank" xref: KEGG DRUG:D07713 "KEGG DRUG" xref: KEGG DRUG:37148-27-9 "CAS Registry Number" xref: ChemIDplus:37148-27-9 "CAS Registry Number" xref: Beilstein:1076467 "Beilstein Registry Number" is_a: CHEBI:23981 is_a: CHEBI:36683 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 is_a: CHEBI:50471 is_a: CHEBI:50995 relationship: is_conjugate_base_of CHEBI:61153 is_a: CHEBI:22478 [Term] id: CHEBI:59567 name: (R)-clenbuterol def: "The (R)-enantiomer of clenbuterol." [] synonym: "clenbuterol" RELATED INN [ChEBI:] synonym: "clenbuterolum" RELATED INN [ChEBI:] synonym: "(R)-(-)-clenbuterol" RELATED [ChEBI:] synonym: "(-)-clenbuterol" RELATED [ChEBI:] synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11182985 "Beilstein Registry Number" xref: DrugBank:DB01407 "DrugBank" xref: ChEMBL:920024 "ChEMBL COMPOUND" is_a: CHEBI:174690 relationship: is_enantiomer_of CHEBI:59568 [Term] id: CHEBI:59568 name: (S)-clenbuterol def: "The (S)-enantiomer of clenbuterol." [] synonym: "clenbuterol" RELATED INN [ChEBI:] synonym: "clenbuterolum" RELATED INN [ChEBI:] synonym: "(S)-(+)-clenbuterol" RELATED [ChEBI:] synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-clenbuterol" RELATED [ChEBI:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11182984 "Beilstein Registry Number" xref: DrugBank:DB01407 "DrugBank" is_a: CHEBI:174690 relationship: is_enantiomer_of CHEBI:59567 [Term] id: CHEBI:6367 name: lamotrigine def: "Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6." [] synonym: "lamotrigine" RELATED INN [ChemIDplus:] synonym: "lamotriginum" RELATED INN [ChemIDplus:] synonym: "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lamictal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "lamotrigina" RELATED INN [ChemIDplus:] synonym: "3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine" RELATED [ChemIDplus:] synonym: "C9H7Cl2N5" RELATED FORMULA [ChEBI:] synonym: "Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:84057-84-1 "CAS Registry Number" xref: DrugBank:DB00555 "DrugBank" xref: CiteXplore:21242744 "PubMed citation" xref: ChemIDplus:84057-84-1 "CAS Registry Number" xref: Wikipedia:Lamotrigine "Wikipedia" xref: KEGG DRUG:84057-84-1 "CAS Registry Number" xref: Reaxys:7589268 "Reaxys Registry Number" xref: KEGG DRUG:D00354 "KEGG DRUG" xref: ChEMBL:138727 "ChEMBL COMPOUND" is_a: CHEBI:39410 is_a: CHEBI:36683 is_a: CHEBI:50471 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35477 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:60798 [Term] id: CHEBI:8080 name: phentermine def: "A primary amine that has formula C10H15N." [] synonym: "fentermina" RELATED INN [ChemIDplus:] synonym: "2-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha-Dimethylphenethylamine" RELATED [KEGG COMPOUND:] synonym: "phenterminum" RELATED INN [ChemIDplus:] synonym: "phentermine" RELATED INN [ChemIDplus:] synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122-09-8 "CAS Registry Number" xref: DrugBank:DB00191 "DrugBank" xref: Patent:US2408345 "Patent" xref: KEGG COMPOUND:C07438 "KEGG COMPOUND" xref: Beilstein:0970319 "Beilstein Registry Number" xref: ChEMBL:553532 "ChEMBL COMPOUND" xref: KEGG DRUG:D05458 "KEGG DRUG" xref: Wikipedia:Phentermine "Wikipedia" xref: Patent:US2590079 "Patent" relationship: has_role CHEBI:48560 relationship: has_role CHEBI:37962 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:50507 is_a: CHEBI:32877 relationship: is_conjugate_base_of CHEBI:50508 [Term] id: CHEBI:9445 name: terazosin def: "A primary amine that has formula C19H25N5O4." [] synonym: "terazosine" RELATED INN [WHO MedNet:] synonym: "terazosina" RELATED INN [WHO MedNet:] synonym: "Terazosin" EXACT [KEGG COMPOUND:] synonym: "Terazosine" RELATED [KEGG COMPOUND:] synonym: "terazosin" RELATED INN [WHO MedNet:] synonym: "terazosinum" RELATED INN [WHO MedNet:] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine" RELATED [ChemIDplus:] synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4026894 "Patent" xref: ChEMBL:123093 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07127 "KEGG COMPOUND" xref: DrugBank:DB01162 "DrugBank" xref: Beilstein:719452 "Beilstein Registry Number" xref: Wikipedia:Terazosin "Wikipedia" xref: Patent:DE2831112 "Patent" xref: Patent:DE2646186 "Patent" xref: ChemIDplus:63590-64-7 "CAS Registry Number" xref: Patent:US4251532 "Patent" is_a: CHEBI:32877 is_a: CHEBI:38530 is_a: CHEBI:26144 is_a: CHEBI:24129 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37890 [Term] id: CHEBI:2972 name: baclofen def: "A primary amine that has formula C10H12ClNO2." [] synonym: "4-Amino-3-(4-chlorophenyl)butyric acid" RELATED [ChemIDplus:] synonym: "beta-(Aminomethyl)-4-chlorobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "baclofeno" RELATED INN [WHO MedNet:] synonym: "beta-(p-Chlorophenyl)-gamma-aminobutyric acid" RELATED [ChemIDplus:] synonym: "beta-(Aminomethyl)-p-chlorohydrocinnamic acid" RELATED [ChemIDplus:] synonym: "baclofene" RELATED INN [WHO MedNet:] synonym: "gamma-Amino-beta-(p-chlorophenyl)butyric acid" RELATED [ChemIDplus:] synonym: "DL-Baclofen" RELATED [ChemIDplus:] synonym: "baclofen" RELATED INN [WHO MedNet:] synonym: "beta-(4-Chlorophenyl)gaba" RELATED [ChemIDplus:] synonym: "baclofenum" RELATED INN [WHO MedNet:] synonym: "(+-)-Baclofen" RELATED [ChemIDplus:] synonym: "4-amino-3-(4-chlorophenyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-4-Amino-3-p-chlorophenylbutanoic acid" RELATED [ChemIDplus:] synonym: "C10H12ClNO2" RELATED FORMULA [KEGG DRUG:] synonym: "NCC(CC(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPYSYYIEGFHWSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Baclofen "Wikipedia" xref: Patent:NL6407755 "Patent" xref: KEGG DRUG:D00241 "KEGG DRUG" xref: Beilstein:2104494 "Beilstein Registry Number" xref: ChEMBL:132869 "ChEMBL COMPOUND" xref: Patent:US3471548 "Patent" xref: DrugBank:DB00181 "DrugBank" xref: ChemIDplus:1134-47-0 "CAS Registry Number" is_a: CHEBI:25384 is_a: CHEBI:32877 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:51373 [Term] id: CHEBI:28790 name: serotonin alt_id: CHEBI:26652 alt_id: CHEBI:1420 alt_id: CHEBI:49894 def: "The 5-hydroxy derivative of tryptamine." [] synonym: "thrombocytin" RELATED [ChemIDplus:] synonym: "serotonine" RELATED [ChEBI:] synonym: "5-HT" RELATED [IUPHAR:] synonym: "thrombotonin" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "Enteramine" RELATED [KEGG COMPOUND:] synonym: "Serotonin" EXACT [KEGG COMPOUND:] synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [KEGG COMPOUND:] synonym: "SEROTONIN" EXACT [PDBeChem:] synonym: "C10H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-67-9 "CAS Registry Number" xref: Beilstein:143524 "Beilstein Registry Number" xref: ChEMBL:102214 "ChEMBL COMPOUND" xref: Gmelin:1861995 "Gmelin Registry Number" xref: KEGG COMPOUND:C00780 "KEGG COMPOUND" xref: KEGG COMPOUND:50-67-9 "CAS Registry Number" xref: PDBeChem:SRO "PDBeChem" relationship: has_functional_parent CHEBI:16765 is_a: CHEBI:32877 relationship: is_conjugate_base_of CHEBI:350546 is_a: CHEBI:25375 relationship: has_role CHEBI:25512 is_a: CHEBI:27162 [Term] id: CHEBI:17697 name: N-acetylserotonin alt_id: CHEBI:21630 alt_id: CHEBI:12582 alt_id: CHEBI:7223 def: "An acetamide that has formula C12H14N2O2." [] synonym: "N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide" RELATED [ChemIDplus:] synonym: "N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylserotonin" EXACT [KEGG COMPOUND:] synonym: "N-Acetyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1210-83-9 "CAS Registry Number" xref: ChEMBL:145844 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1210-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C00978 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28790 is_a: CHEBI:22160 [Term] id: CHEBI:31085 name: 2-methylserotonin def: "A tryptamine that has formula C11H14N2O." [] synonym: "2-methylserotonin" EXACT [ChemIDplus:] synonym: "2-Me 5-HT" RELATED [KEGG COMPOUND:] synonym: "3-(2-aminoethyl)-2-methyl-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "2-methyl-5-HT" RELATED [IUPHAR:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c2ccc(O)cc2c1CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYWNEDARFVJQSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7670 "Beilstein Registry Number" xref: ChEMBL:102010 "ChEMBL COMPOUND" xref: ChemIDplus:78263-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C13665 "KEGG COMPOUND" is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28790 relationship: has_role CHEBI:35941 [Term] id: CHEBI:48294 name: N-methylserotonin alt_id: CHEBI:32707 alt_id: CHEBI:7325 def: "A tryptamine that has formula C11H14N2O." [] synonym: "3-[2-(methylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylserotonin" EXACT [KEGG COMPOUND:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUSBMNYRHGZIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:120818 "ChEMBL COMPOUND" xref: Beilstein:145589 "Beilstein Registry Number" xref: ChemIDplus:1134-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C06212 "KEGG COMPOUND" is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28790 [Term] id: CHEBI:2089 name: O-methylserotonin def: "A tryptamine that has formula C11H14N2O." [] synonym: "2-(5-methoxy-1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "mexamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(5-methoxyindol-3-yl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-5-methoxyindole" RELATED [ChemIDplus:] synonym: "5-methoxy-1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "5-MT" RELATED [IUPHAR:] synonym: "5-MeOT" RELATED [IUPHAR:] synonym: "5MOT" RELATED [ChemIDplus:] synonym: "5-Methoxytryptamine" RELATED [KEGG COMPOUND:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEJPPKMYBDEMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05659 "KEGG COMPOUND" xref: KEGG COMPOUND:608-07-1 "CAS Registry Number" xref: Beilstein:145587 "Beilstein Registry Number" xref: ChEMBL:102207 "ChEMBL COMPOUND" xref: Gmelin:1220927 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-07-1 "CAS Registry Number" xref: ChemIDplus:608-07-1 "CAS Registry Number" is_a: CHEBI:27162 relationship: has_role CHEBI:35941 relationship: has_functional_parent CHEBI:28790 [Term] id: CHEBI:48282 name: 5-methoxy-N,N-diisopropyltryptamine def: "A tryptamine that has formula C17H26N2O." [] synonym: "N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [DrugBank:] synonym: "N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine" RELATED [IUPAC:] synonym: "N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine" RELATED [IUPAC:] synonym: "5-MeO-DIPT" RELATED [DrugBank:] synonym: "C17H26N2O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01441 "DrugBank" xref: ChemIDplus:4021-34-5 "CAS Registry Number" xref: Beilstein:482371 "Beilstein Registry Number" is_a: CHEBI:27162 relationship: has_role CHEBI:35499 relationship: has_functional_parent CHEBI:48286 relationship: has_functional_parent CHEBI:2089 [Term] id: CHEBI:189635 name: N,O-dimethylserotonin def: "A tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen." [] synonym: "5-methoxy-N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "5-Methoxy-N-methyltryptamine" RELATED [ChemIDplus:] synonym: "5-methoxy-3-(2-methylamino)ethylindole" RELATED [ChemIDplus:] synonym: "2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O" RELATED FORMULA [ChEBI:] synonym: "CNCCc1c[nH]c2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFDDCRIHMZGWBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:160626 "Beilstein Registry Number" xref: ChemIDplus:2009-03-2 "CAS Registry Number" is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28790 [Term] id: CHEBI:64149 name: 5-nonyloxytryptamine def: "A tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold)." [] synonym: "O-nonylserotonin" RELATED [ChEBI:] synonym: "5-(Nonyloxy)tryptamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-5-nonyloxyindole" RELATED [ChEBI:] synonym: "5-(Nonyloxy)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30N2O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHSMSRREJYOGQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5496957 "Patent" xref: ChEMBL:256585 "ChEMBL COMPOUND" xref: Reaxys:7077925 "Reaxys Registry Number" xref: ChemIDplus:157798-12-4 "CAS Registry Number" is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28790 is_a: CHEBI:50994 is_a: CHEBI:35618 relationship: has_role CHEBI:35941 relationship: is_conjugate_base_of CHEBI:64150 [Term] id: CHEBI:53653 name: 4-(aminomethyl)octane-1,8-diamine def: "A compound comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5." [] synonym: "4-(aminomethyl)octane-1,8-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6-Tri(aminomethyl)hexane" RELATED [ChemIDplus:] synonym: "4-(Aminomethyl)-1,8-octanediamine" RELATED [ChemIDplus:] synonym: "4-aminomethyl-1,8-octanediamine" RELATED [ChEBI:] synonym: "1,8-Diamino-4-aminomethyloctane" RELATED [ChemIDplus:] synonym: "Triaminononane" RELATED [ChemIDplus:] synonym: "C9H23N3" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(CN)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMJBXEZHJUYJQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1572-55-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Beilstein:3029083 "Beilstein Registry Number" is_a: CHEBI:32877 [Term] id: CHEBI:55436 name: 2-arylethylamine def: "A primary amine of general formula RCH2CH2NH2 where R represents an aryl moiety." [] synonym: "2-arylethylamines" RELATED [ChEBI:] synonym: "C2H6NR" RELATED FORMULA [ChEBI:] synonym: "NCC[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:32877 [Term] id: CHEBI:189669 name: 2,5-dimethoxy-4-bromophenethylamine def: "A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl." [] synonym: "2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "2-(4-bromo-2,5-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Bromo-2,5-dimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "4-Bromo-2,5-dimethoxyphenethylamine" RELATED [ChemIDplus:] synonym: "C10H14BrNO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCN)c(OC)cc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMHOBZXQZVXHBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4863873 "Beilstein Registry Number" xref: ChemIDplus:66142-81-2 "CAS Registry Number" is_a: CHEBI:55436 [Term] id: CHEBI:59170 name: betazole def: "Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function." [] synonym: "betazol" RELATED INN [ChemIDplus:] synonym: "1H-pyrazole-3-ethanamine" RELATED [ChEBI:] synonym: "2-(1H-pyrazol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "betazolum" RELATED INN [ChemIDplus:] synonym: "betazole" RELATED INN [ChemIDplus:] synonym: "2-(3-pyrazolyl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)pyrazole" RELATED [ChemIDplus:] synonym: "ametazole" RELATED [DrugBank:] synonym: "2-(1H-pyrazol-5-yl)ethanamine" RELATED [IUPAC:] synonym: "3-(beta-aminoethyl)pyrazole" RELATED [ChEBI:] synonym: "C5H9N3" RELATED FORMULA [ChEBI:] synonym: "NCCc1cc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JXDFEQONERDKSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775274 "ChEMBL COMPOUND" xref: DrugBank:DB00272 "DrugBank" xref: Patent:US2785177 "Patent" xref: Beilstein:2013 "Beilstein Registry Number" xref: ChemIDplus:105-20-4 "CAS Registry Number" xref: Wikipedia:Betazole "Wikipedia" xref: NIST Chemistry WebBook:105-20-4 "CAS Registry Number" relationship: has_role CHEBI:35678 is_a: CHEBI:32877 relationship: has_role CHEBI:33295 is_a: CHEBI:26410 relationship: has_role CHEBI:55324 [Term] id: CHEBI:59332 name: 2-aminopropiophenone def: "Propiophenone substituted at the beta-carbon by an amino group." [] synonym: "2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminoethyl phenyl ketone" RELATED [ChEBI:] synonym: "C9H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUAQLLVFLMYYJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:266191 "ChEMBL COMPOUND" xref: Beilstein:971307 "Beilstein Registry Number" xref: ChemIDplus:5265-18-9 "CAS Registry Number" is_a: CHEBI:26292 is_a: CHEBI:32877 relationship: has_functional_parent CHEBI:425902 [Term] id: CHEBI:4110 name: cathinone def: "The S stereoisomer of 2-aminopropiophenone." [] synonym: "D-Cathinone" RELATED [KEGG COMPOUND:] synonym: "cathinonum" RELATED INN [ChemIDplus:] synonym: "(2S)-2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cathinone" EXACT [KEGG COMPOUND:] synonym: "cathinone" RELATED INN [ChemIDplus:] synonym: "catinona" RELATED INN [ChemIDplus:] synonym: "Norephedrone" RELATED [ChemIDplus:] synonym: "C9H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUAQLLVFLMYYJJ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08301 "KEGG COMPOUND" xref: DrugBank:DB01560 "DrugBank" xref: ChemIDplus:71031-15-7 "CAS Registry Number" xref: KEGG COMPOUND:71031-15-7 "CAS Registry Number" is_a: CHEBI:59332 relationship: has_role CHEBI:35337 relationship: has_role CHEBI:35471 is_a: CHEBI:59333 [Term] id: CHEBI:4474 name: dezocine alt_id: CHEBI:618361 def: "(7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness." [] synonym: "Dezocine" EXACT [KEGG COMPOUND:] synonym: "(-)-13beta-amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-ol" RELATED [ChemIDplus:] synonym: "dezocina" RELATED INN [ChemIDplus:] synonym: "(5R,11S,13S)-13-amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzocyclodecen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "dezocinum" RELATED INN [ChemIDplus:] synonym: "dezocine" RELATED INN [ChemIDplus:] synonym: "C16H23NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53648-55-8 "CAS Registry Number" xref: Patent:DE2159324 "Patent" xref: KEGG COMPOUND:53648-55-8 "CAS Registry Number" xref: DrugBank:DB01209 "DrugBank" xref: KEGG DRUG:D00838 "KEGG DRUG" xref: Beilstein:3033759 "Beilstein Registry Number" xref: KEGG COMPOUND:C08010 "KEGG COMPOUND" xref: Wikipedia:Dezocine "Wikipedia" is_a: CHEBI:32877 relationship: has_role CHEBI:35482 is_a: CHEBI:33853 [Term] id: CHEBI:15760 name: tyramine alt_id: CHEBI:15276 alt_id: CHEBI:27174 alt_id: CHEBI:9799 def: "The primary amine obtained by formal decarboxylation of the amino acid tyrosine." [] synonym: "4-Hydroxyphenylethylamine" RELATED [HMDB:] synonym: "Tyramin" RELATED [ChemIDplus:] synonym: "beta-(4-Hydroxyphenyl)ethylamine" RELATED [HMDB:] synonym: "p-hydroxyphenethylamine" RELATED [HMDB:] synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(2-aminoethyl)phenol" RELATED [ChEBI:] synonym: "p-hydroxyphenylethylamine" RELATED [HMDB:] synonym: "p-(2-Aminoethyl)phenol" RELATED [HMDB:] synonym: "p-tyramine" RELATED [HMDB:] synonym: "4-hydroxyphenethylamine" RELATED [ChEBI:] synonym: "4-Hydroxy-beta-phenylethylamine" RELATED [HMDB:] synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "Tyramine" EXACT [KEGG COMPOUND:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-67-2 "CAS Registry Number" xref: Reaxys:1099914 "Reaxys Registry Number" xref: CiteXplore:12183041 "PubMed citation" xref: CiteXplore:15848803 "PubMed citation" xref: CiteXplore:12811595 "PubMed citation" xref: NIST Chemistry WebBook:51-67-2 "CAS Registry Number" xref: ChemIDplus:1099914 "Beilstein Registry Number" xref: Wikipedia:Tyramine "Wikipedia" xref: CiteXplore:18970430 "PubMed citation" xref: CiteXplore:18422653 "PubMed citation" xref: CiteXplore:21909937 "PubMed citation" xref: CiteXplore:21651557 "PubMed citation" xref: CiteXplore:21850574 "PubMed citation" xref: CiteXplore:21628600 "PubMed citation" xref: CiteXplore:21570963 "PubMed citation" xref: MetaCyc:TYRAMINE "MetaCyc" xref: CiteXplore:11919655 "PubMed citation" xref: HMDB:HMDB00306 "HMDB" xref: CiteXplore:19137318 "PubMed citation" xref: ChEMBL:109060 "ChEMBL COMPOUND" xref: CiteXplore:21679153 "PubMed citation" xref: Gmelin:82946 "Gmelin Registry Number" xref: CiteXplore:15000446 "PubMed citation" xref: CiteXplore:19189084 "PubMed citation" xref: KEGG COMPOUND:51-67-2 "CAS Registry Number" xref: KEGG COMPOUND:C00483 "KEGG COMPOUND" is_a: CHEBI:25375 relationship: is_conjugate_base_of CHEBI:327995 is_a: CHEBI:32877 relationship: has_role CHEBI:37733 is_a: CHEBI:27175 relationship: has_role CHEBI:25512 [Term] id: CHEBI:32863 name: secondary amine alt_id: CHEBI:26618 alt_id: CHEBI:9078 def: "A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups." [] synonym: "R2NH" RELATED [IUPAC:] synonym: "secondary amines" EXACT IUPAC_NAME [IUPAC:] synonym: "sekundaeres Amin" RELATED [ChEBI:] synonym: "Secondary amine" EXACT [KEGG COMPOUND:] synonym: "HNR2" RELATED FORMULA [ChEBI:] synonym: "[H]N([*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02324 "KEGG COMPOUND" is_a: CHEBI:50995 is_a: CHEBI:32952 [Term] id: CHEBI:35677 name: betahistine def: "An aminoalkylpyridine that has formula C8H12N2." [] synonym: "N-methyl-2-pyridin-2-ylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[2-(methylamino)ethyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-2-(2-pyridinyl)ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(beta-methylaminoethyl)pyridine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-2-pyridineethanamine" RELATED [ChemIDplus:] synonym: "[2-(2-pyridyl)ethyl]methylamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H12N2" RELATED FORMULA [ChemIDplus:] synonym: "CNCCc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5638-76-6 "CAS Registry Number" xref: NIST Chemistry WebBook:5638-76-6 "CAS Registry Number" xref: Beilstein:112294 "Beilstein Registry Number" xref: ChEMBL:132459 "ChEMBL COMPOUND" relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35678 is_a: CHEBI:32863 is_a: CHEBI:38198 [Term] id: CHEBI:2549 name: albuterol def: "A phenylethanolamine that has formula C13H21NO3." [] synonym: "Proventil" RELATED [KEGG DRUG:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Salbutamol" RELATED [ChemIDplus:] synonym: "Albuterol" EXACT [KEGG DRUG:] synonym: "C13H21NO3" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18559-94-9 "CAS Registry Number" xref: ChEMBL:134094 "ChEMBL COMPOUND" xref: KEGG DRUG:18559-94-9 "CAS Registry Number" xref: Wikipedia:Albuterol "Wikipedia" xref: KEGG DRUG:D02147 "KEGG DRUG" is_a: CHEBI:32863 relationship: has_role CHEBI:35523 is_a: CHEBI:25990 [Term] id: CHEBI:8746 name: (R)-salbutamol def: "An albuterol that has formula C13H21NO3." [] synonym: "Levosalbutamol" RELATED [ChemIDplus:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-albuterol" RELATED [ChEBI:] synonym: "(-)-Albuterol" RELATED [ChemIDplus:] synonym: "Levalbuterol" RELATED [KEGG COMPOUND:] synonym: "(-)-Salbutamol" RELATED [ChemIDplus:] synonym: "R-Salbutamol" RELATED [KEGG COMPOUND:] synonym: "C13H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDAUXUAQIAJITI-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:211482 "ChEMBL COMPOUND" xref: KEGG COMPOUND:34391-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C11770 "KEGG COMPOUND" xref: Wikipedia:Levalbuterol "Wikipedia" xref: ChemIDplus:34391-04-3 "CAS Registry Number" xref: Beilstein:5741175 "Beilstein Registry Number" is_a: CHEBI:2549 [Term] id: CHEBI:49960 name: vandetanib alt_id: CHEBI:49959 alt_id: CHEBI:38942 def: "A quinazoline that has formula C22H24BrFN4O2." [] synonym: "4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE" RELATED [PDBeChem:] synonym: "N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "vande-tanib" RELATED [ChEBI:] synonym: "Zactima" RELATED [ChemIDplus:] synonym: "ZD6474" RELATED [ChEBI:] synonym: "C22H24BrFN4O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:133576 "ChEMBL COMPOUND" xref: PDBeChem:ZD6 "PDBeChem" xref: ChemIDplus:443913-73-3 "CAS Registry Number" relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 is_a: CHEBI:35618 is_a: CHEBI:32863 is_a: CHEBI:38530 is_a: CHEBI:26151 is_a: CHEBI:37141 is_a: CHEBI:37143 [Term] id: CHEBI:39080 name: linkable vandetanib analogue def: "An analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl." [] synonym: "7-(4-aminobutoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20BrFN4O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=PPTAONFDHQEUMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49960 is_a: CHEBI:35618 is_a: CHEBI:37141 is_a: CHEBI:37143 is_a: CHEBI:38530 [Term] id: CHEBI:49375 name: dasatinib alt_id: CHEBI:49372 alt_id: CHEBI:38943 def: "A N-(2-hydroxyethyl)piperazine that has formula C22H26ClN7O2S." [] synonym: "dasatinib" RELATED INN [ChEBI:] synonym: "dasatinibum" RELATED INN [ChEBI:] synonym: "N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "BMS Dasatinib" RELATED [ChEBI:] synonym: "N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26ClN7O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBNZXTGUTAYRHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01254 "DrugBank" xref: KEGG DRUG:D03658 "KEGG DRUG" xref: ChEMBL:461469 "ChEMBL COMPOUND" xref: Wikipedia:Dasatinib "Wikipedia" xref: PDBeChem:1N1 "PDBeChem" xref: ChemIDplus:302962-49-8 "CAS Registry Number" is_a: CHEBI:38338 is_a: CHEBI:32863 is_a: CHEBI:38418 relationship: has_role CHEBI:37699 relationship: has_role CHEBI:35610 is_a: CHEBI:39447 is_a: CHEBI:29347 is_a: CHEBI:46848 is_a: CHEBI:46851 [Term] id: CHEBI:4640 name: diphenylamine def: "Aromatic amine containing two phenyl substituents." [] synonym: "(phenylamino)benzene" RELATED [NIST Chemistry WebBook:] synonym: "N-phenylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diphenylamine" RELATED [ChemIDplus:] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "N-phenylbenzenamine" RELATED [ChemIDplus:] synonym: "Diphenylamine" EXACT [KEGG COMPOUND:] synonym: "C6H5-NH-C6H5" RELATED [IUPAC:] synonym: "anilinobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "N(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:122-39-4 "CAS Registry Number" xref: Gmelin:67833 "Gmelin Registry Number" xref: KEGG COMPOUND:C11016 "KEGG COMPOUND" xref: ChemIDplus:122-39-4 "CAS Registry Number" xref: ChEMBL:155991 "ChEMBL COMPOUND" xref: KEGG COMPOUND:122-39-4 "CAS Registry Number" xref: Beilstein:508755 "Beilstein Registry Number" xref: CiteXplore:6446435 "PubMed citation" is_a: CHEBI:32863 [Term] id: CHEBI:38944 name: amoscanate def: "A nitro compound that has formula C13H9N3O2S." [] synonym: "amoscanatum" RELATED INN [ChemIDplus:] synonym: "isothiocyanic acid, p-(p-nitroanilino)phenyl ester" RELATED [ChemIDplus:] synonym: "4-isothiocyanato-N-(4-nitrophenyl)benzenamine" RELATED [ChemIDplus:] synonym: "nithiocyamine" RELATED [ChemIDplus:] synonym: "4-(4-Nitroanilino)phenylisothiocyanat" RELATED [ChemIDplus:] synonym: "4-isothiocyanato-4'-nitrodiphenylamine" RELATED [ChemIDplus:] synonym: "p-(p-nitroanilino)phenyl isothiocyanate" RELATED [ChemIDplus:] synonym: "4-isothiocyanato-N-(4-nitrophenyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "amoscanato" RELATED INN [ChemIDplus:] synonym: "amoscanate" RELATED INN [ChemIDplus:] synonym: "C13H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVNAGXPRSYHLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26328-53-0 "CAS Registry Number" xref: Beilstein:888705 "Beilstein Registry Number" xref: ChEMBL:250586 "ChEMBL COMPOUND" relationship: has_role CHEBI:38941 relationship: has_functional_parent CHEBI:4640 is_a: CHEBI:35716 is_a: CHEBI:35715 [Term] id: CHEBI:47381 name: diclofenac alt_id: CHEBI:47380 alt_id: CHEBI:4507 def: "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position." [] synonym: "diclofenac" RELATED INN [ChemIDplus:] synonym: "diclofenacum" RELATED INN [ChemIDplus:] synonym: "diclofenaco" RELATED INN [ChemIDplus:] synonym: "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID" RELATED [PDBeChem:] synonym: "[2-(2,6-dichloroanilino)phenyl]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "diclofenac acid" RELATED [ChemIDplus:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "Diclofenac" EXACT [KEGG COMPOUND:] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11Cl2NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2146636 "Beilstein Registry Number" xref: Patent:NL6604752 "Patent" xref: Patent:US3558690 "Patent" xref: DrugBank:DB00586 "DrugBank" xref: Wikipedia:Diclofenac "Wikipedia" xref: CiteXplore:1502708 "PubMed citation" xref: ChEMBL:129890 "ChEMBL COMPOUND" xref: PDBeChem:DIF "PDBeChem" xref: KEGG COMPOUND:C01690 "KEGG COMPOUND" xref: KEGG COMPOUND:15307-86-5 "CAS Registry Number" xref: ChemIDplus:15307-86-5 "CAS Registry Number" xref: NIST Chemistry WebBook:15307-86-5 "CAS Registry Number" relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 relationship: is_conjugate_acid_of CHEBI:48311 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:30745 relationship: has_role CHEBI:35475 relationship: has_functional_parent CHEBI:4640 is_a: CHEBI:25384 [Term] id: CHEBI:59609 name: diclofenac beta-D-glucosiduronic acid def: "A beta-D-glucuronide metabolite of diclofenac." [] synonym: "diclofenac acyl glucuronide" RELATED [ChEBI:] synonym: "diclofenac glucuronide" RELATED [ChEBI:] synonym: "1-O-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19Cl2NO8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXIKYYSIYCILNG-HBWRTXEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17123753 "PubMed citation" xref: Beilstein:8521474 "Beilstein Registry Number" is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:59610 name: 4'-hydroxydiclofenac quinone imine def: "A quinone imine metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation." [] synonym: "4'-hydroxy diclofenac benzoquinone" RELATED [ChEBI:] synonym: "{2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKLQQURDEJYWEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10683401 "Beilstein Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:50193 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 is_a: CHEBI:36683 [Term] id: CHEBI:59611 name: 5-hydroxydiclofenac quinone imine def: "A quinone imine metabolite of diclofenac arising from 5-hydroxylation followed by oxidation." [] synonym: "{(6E)-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dien-1-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy diclofenac benzoquinone" RELATED [ChEBI:] synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC1=CC(=O)C=C\\C\\1=N/c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=GTSUHSLLLCOPRM-SFQUDFHCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8851517 "Beilstein Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:50193 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 is_a: CHEBI:36683 [Term] id: CHEBI:59612 name: 5-hydroxydiclofenac def: "An organochlorine compound that is the 5-hydroxylated metabolite of diclofenac." [] synonym: "{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy diclofenac" RELATED [ChEBI:] synonym: "2-[(2,6-Dichloroanilino)-5-hydroxyphenyl]acetic acid" RELATED [ChemIDplus:] synonym: "5-OH DCF" RELATED [ChEBI:] synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQURRWYKFZKJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69002-84-2 "CAS Registry Number" xref: CiteXplore:15265128 "PubMed citation" xref: CiteXplore:18800545 "PubMed citation" xref: CiteXplore:10449188 "PubMed citation" xref: ChEMBL:223400 "ChEMBL COMPOUND" xref: CiteXplore:10027798 "PubMed citation" xref: CiteXplore:17123753 "PubMed citation" xref: CiteXplore:18548238 "PubMed citation" xref: CiteXplore:14609740 "PubMed citation" xref: Reaxys:4199419 "Reaxys Registry Number" xref: CiteXplore:15139759 "PubMed citation" xref: CiteXplore:7479564 "PubMed citation" xref: CiteXplore:9114978 "PubMed citation" xref: CiteXplore:9862754 "PubMed citation" xref: Beilstein:4199419 "Beilstein Registry Number" xref: CiteXplore:12734606 "PubMed citation" xref: CiteXplore:2118185 "PubMed citation" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:59613 name: 4'-hydroxydiclofenac def: "An organochlorine compound that is the 4'-hydroxylated metabolite of diclofenac." [] synonym: "(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid" RELATED [ChemIDplus:] synonym: "4'-OH DCF" RELATED [ChEBI:] synonym: "{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-hydroxy diclofenac" RELATED [ChEBI:] synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVXVPRLBMWZLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15265128 "PubMed citation" xref: ChEMBL:223192 "ChEMBL COMPOUND" xref: CiteXplore:9226412 "PubMed citation" xref: Beilstein:4198042 "Beilstein Registry Number" xref: Reaxys:4198042 "Reaxys Registry Number" xref: CiteXplore:10027798 "PubMed citation" xref: CiteXplore:17123753 "PubMed citation" xref: CiteXplore:18548238 "PubMed citation" xref: CiteXplore:14609740 "PubMed citation" xref: CiteXplore:12966366 "PubMed citation" xref: ChemIDplus:64118-84-9 "CAS Registry Number" xref: CiteXplore:15139759 "PubMed citation" xref: CiteXplore:9862754 "PubMed citation" xref: CiteXplore:2118185 "PubMed citation" xref: CiteXplore:10709153 "PubMed citation" xref: CiteXplore:10807502 "PubMed citation" xref: CiteXplore:15455182 "PubMed citation" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:223792 name: 3'-hydroxydiclofenac def: "An organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac." [] synonym: "{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-OH DCF" RELATED [ChEBI:] synonym: "(o-(2,6-Dichloro-3-hydroxyanilino)phenyl)acetic acid" RELATED [ChemIDplus:] synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYPJZSYXUWYJDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:2118185 "PubMed citation" xref: Reaxys:4199302 "Reaxys Registry Number" xref: ChemIDplus:69002-85-3 "CAS Registry Number" xref: CiteXplore:9794502 "PubMed citation" xref: CiteXplore:18548238 "PubMed citation" xref: CiteXplore:7479564 "PubMed citation" xref: CiteXplore:12734606 "PubMed citation" xref: CiteXplore:10709153 "PubMed citation" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:223401 name: 4',5-dihydroxydiclofenac def: "An organochlorine compound that is the 4',5-dihydroxylated metabolite of diclofenac." [] synonym: "(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:] synonym: "{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4',5-dihydroxy DCF" RELATED [ChEBI:] synonym: "C14H11Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=DRZFITWJHHNHAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:2118185 "PubMed citation" xref: Reaxys:4204964 "Reaxys Registry Number" xref: CiteXplore:15265128 "PubMed citation" xref: CiteXplore:10449188 "PubMed citation" xref: ChemIDplus:69002-86-4 "CAS Registry Number" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:223404 name: 3'-hydroxy-4'-methoxydiclofenac def: "An organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.." [] synonym: "{2-[(2,6-dichloro-3-hydroxy-4-methoxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=YALZBLAHGKGDMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:2118185 "PubMed citation" xref: ChemIDplus:106610-60-0 "CAS Registry Number" xref: CiteXplore:15265128 "PubMed citation" xref: Reaxys:4205558 "Reaxys Registry Number" xref: CiteXplore:10709153 "PubMed citation" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:47381 relationship: has_role CHEBI:25212 [Term] id: CHEBI:38946 name: amocarzine def: "A N-carbamoylpiperazine that has formula C18H21N5O2S." [] synonym: "amocarzinum" RELATED INN [ChemIDplus:] synonym: "4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-N-(4-((4-nitrophenyl)amino)phenyl)-1-piperazinecarbothioamide" RELATED [ChemIDplus:] synonym: "phenthiourezine" RELATED [ChemIDplus:] synonym: "amocarzine" RELATED INN [ChemIDplus:] synonym: "amocarzina" RELATED INN [ChemIDplus:] synonym: "C18H21N5O2S" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=S)Nc1ccc(Nc2ccc(cc2)[N+]([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLRJROFPAGRPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36590-19-9 "CAS Registry Number" xref: ChEMBL:617502 "ChEMBL COMPOUND" xref: Beilstein:850745 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:4640 relationship: has_role CHEBI:35444 is_a: CHEBI:35716 is_a: CHEBI:46919 is_a: CHEBI:46920 [Term] id: CHEBI:42638 name: flufenamic acid alt_id: CHEBI:42631 alt_id: CHEBI:31619 def: "An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent." [] synonym: "Flufenaminsaeure" RELATED [ChEBI:] synonym: "flufenamic acid" RELATED INN [ChemIDplus:] synonym: "fluphenamic acid" RELATED [ChemIDplus:] synonym: "Achless" RELATED BRAND_NAME [ChemIDplus:] synonym: "acide flufenamique" RELATED INN [ChemIDplus:] synonym: "acidum flufenamicum" RELATED INN [ChemIDplus:] synonym: "acido flufenamico" RELATED INN [ChemIDplus:] synonym: "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID" RELATED [PDBeChem:] synonym: "N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid" RELATED [NIST Chemistry WebBook:] synonym: "3'-trifluoromethyldiphenylamine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "N-(3-trifluoromethylphenyl)anthranilic acid" RELATED [ChemIDplus:] synonym: "Flufenamic acid" EXACT [KEGG COMPOUND:] synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "FFA" RELATED [KEGG COMPOUND:] synonym: "2-[3-(trifluoromethyl)anilino]benzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C14H10F3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1327188 "Gmelin Registry Number" xref: DrugBank:DB02266 "DrugBank" xref: Reaxys:1996069 "Reaxys Registry Number" xref: KEGG DRUG:D01581 "KEGG DRUG" xref: ChEMBL:129860 "ChEMBL COMPOUND" xref: PDBeChem:FLF "PDBeChem" xref: ChemIDplus:530-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C13038 "KEGG COMPOUND" xref: ChemIDplus:1996069 "Beilstein Registry Number" xref: KEGG COMPOUND:530-78-9 "CAS Registry Number" xref: NIST Chemistry WebBook:530-78-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:4640 is_a: CHEBI:33856 relationship: is_conjugate_acid_of CHEBI:520819 is_a: CHEBI:37143 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 relationship: has_functional_parent CHEBI:30754 relationship: has_functional_parent CHEBI:36810 [Term] id: CHEBI:59038 name: p-aminodiphenylamine def: "The 4-amino derivative of diphenylamine." [] synonym: "N-Phenyl-p-aminoaniline" RELATED [ChemIDplus:] synonym: "N, 4'-Bianiline" RELATED [ChemIDplus:] synonym: "4-Aminodiphenylamine" RELATED [ChemIDplus:] synonym: "N-4'-Bianiline" RELATED [ChemIDplus:] synonym: "N-Phenyl-1,4-benzenediamine" RELATED [ChemIDplus:] synonym: "N-Phenyl-p-phenylenediamine" RELATED [ChemIDplus:] synonym: "p-(Phenylamino)aniline" RELATED [ChemIDplus:] synonym: "N-(4-Aminophenyl)aniline" RELATED [ChemIDplus:] synonym: "N-Phenyl-1,4-phenylenediamine" RELATED [ChemIDplus:] synonym: "p-Semidine" RELATED [ChEBI:] synonym: "Azosalt R" RELATED [ChemIDplus:] synonym: "Luxan Black R" RELATED [ChemIDplus:] synonym: "p-Anilinoaniline" RELATED [ChemIDplus:] synonym: "p-Aminodiphenylamine" EXACT [ChemIDplus:] synonym: "N-phenylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(Nc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATGUVEKSASEFFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:101-54-2 "CAS Registry Number" xref: ChEMBL:681704 "ChEMBL COMPOUND" xref: Gmelin:241334 "Gmelin Registry Number" xref: ChemIDplus:101-54-2 "CAS Registry Number" xref: CiteXplore:9874021 "PubMed citation" xref: Beilstein:908935 "Beilstein Registry Number" is_a: CHEBI:32863 relationship: has_functional_parent CHEBI:4640 [Term] id: CHEBI:61752 name: 5-[2-(2-oxoethoxy)ethoxy]-diclofenac def: "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position." [] synonym: "DF5der" RELATED [ChEBI:] synonym: "{2-[(2,6-dichlorophenyl)amino]-5-[2-(2-oxoethoxy)ethoxy]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17Cl2NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17Cl2NO5/c19-14-2-1-3-15(20)18(14)21-16-5-4-13(10-12(16)11-17(23)24)26-9-8-25-7-6-22/h1-6,10,21H,7-9,11H2,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEQMKNZAJVYQCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21060839 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:4640 relationship: has_functional_parent CHEBI:30745 [Term] id: CHEBI:8499 name: propranolol def: "A propanolamine that has formula C16H21NO2." [] synonym: "Propanolol" RELATED [NIST Chemistry WebBook:] synonym: "1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "Propanalol" RELATED [NIST Chemistry WebBook:] synonym: "propranolol" RELATED INN [ChemIDplus:] synonym: "Propranolol" EXACT [KEGG COMPOUND:] synonym: "1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol" RELATED [IUPAC:] synonym: "beta-Propranolol" RELATED [NIST Chemistry WebBook:] synonym: "propranolol" RELATED INN [WHO MedNet:] synonym: "propranololum" RELATED INN [WHO MedNet:] synonym: "propranololo" RELATED [WHO MedNet:] synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:101370 "ChEMBL COMPOUND" xref: KEGG COMPOUND:525-66-6 "CAS Registry Number" xref: ChemIDplus:525-66-6 "CAS Registry Number" xref: Beilstein:987417 "Beilstein Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG COMPOUND:C07407 "KEGG COMPOUND" xref: Wikipedia:Propranolol "Wikipedia" xref: NIST Chemistry WebBook:525-66-6 "CAS Registry Number" relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35620 relationship: has_functional_parent CHEBI:10319 is_a: CHEBI:32863 is_a: CHEBI:35533 [Term] id: CHEBI:8736 name: (R)-(+)-propranolol def: "A propranolol that has formula C16H21NO2." [] synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "R (+)-Propanolol" RELATED [KEGG COMPOUND:] synonym: "Dexpropranolol" RELATED [KEGG COMPOUND:] synonym: "dexpropranolol" RELATED INN [WHO MedNet:] synonym: "(+)-Propranolol" RELATED [ChemIDplus:] synonym: "2R-Propranolol" RELATED [ChemIDplus:] synonym: "D-Propranolol" RELATED [ChemIDplus:] synonym: "dexpropranolol" RELATED INN [ChEBI:] synonym: "dexpropranololum" RELATED INN [WHO MedNet:] synonym: "R-(+)-Propranolol" RELATED [KEGG COMPOUND:] synonym: "(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "Dextropropranolol" RELATED [ChemIDplus:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQHHHDLHHXJYJD-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:110099 "ChEMBL COMPOUND" xref: DrugBank:DB00571 "DrugBank" xref: Beilstein:4140099 "Beilstein Registry Number" xref: KEGG COMPOUND:C11193 "KEGG COMPOUND" xref: KEGG COMPOUND:5051-22-9 "CAS Registry Number" xref: ChemIDplus:5051-22-9 "CAS Registry Number" is_a: CHEBI:8499 [Term] id: CHEBI:41755 name: N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine is_a: CHEBI:24129 is_a: CHEBI:32863 is_a: CHEBI:26421 [Term] id: CHEBI:8214 name: pindolol def: "An indole which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol." [] synonym: "Betapindol" RELATED BRAND_NAME [DrugBank:] synonym: "Blockin L" RELATED BRAND_NAME [DrugBank:] synonym: "pindololum" RELATED INN [ChemIDplus:] synonym: "pindolol" EXACT [KEGG DRUG:] synonym: "Glauco-Visken" RELATED BRAND_NAME [DrugBank:] synonym: "Visken" RELATED BRAND_NAME [KEGG DRUG:] synonym: "1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-hydroxy-3-isopropylaminopropoxy)-indole" RELATED [ChemIDplus:] synonym: "Pinbetol" RELATED BRAND_NAME [DrugBank:] synonym: "Cardilate" RELATED BRAND_NAME [DrugBank:] synonym: "Prinodolol" RELATED BRAND_NAME [DrugBank:] synonym: "Pynastin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pindolol" EXACT [KEGG COMPOUND:] synonym: "Decreten" RELATED BRAND_NAME [DrugBank:] synonym: "Durapindol" RELATED BRAND_NAME [DrugBank:] synonym: "Pectobloc" RELATED BRAND_NAME [DrugBank:] synonym: "pindolol" EXACT [IUPHAR:] synonym: "1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "Carvisken" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Blocklin L" RELATED BRAND_NAME [DrugBank:] synonym: "Calvisken" RELATED BRAND_NAME [DrugBank:] synonym: "1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:] synonym: "pindolol" RELATED INN [ChemIDplus:] synonym: "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol" RELATED [IUPHAR:] synonym: "Blocklin-L" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)NCC(O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13523-86-9 "CAS Registry Number" xref: ChemIDplus:1536506 "Beilstein Registry Number" xref: Patent:NL6601040 "Patent" xref: KEGG COMPOUND:C07445 "KEGG COMPOUND" xref: KEGG COMPOUND:13523-86-9 "CAS Registry Number" xref: Wikipedia:Pindolol "Wikipedia" xref: KEGG DRUG:D00513 "KEGG DRUG" xref: ChemIDplus:13523-86-9 "CAS Registry Number" xref: DrugBank:DB00960 "DrugBank" xref: ChEMBL:108543 "ChEMBL COMPOUND" is_a: CHEBI:24828 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35530 is_a: CHEBI:32863 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:39456 [Term] id: CHEBI:48280 name: (R)-(+)-pindolol def: "A pindolol that has formula C14H20N2O2." [] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol" RELATED [ChemIDplus:] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-pindolol" RELATED [ChEBI:] synonym: "(R)-pindolol" RELATED [ChEBI:] synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68374-35-6 "CAS Registry Number" xref: Beilstein:5747767 "Beilstein Registry Number" xref: Beilstein:5747765 "Beilstein Registry Number" xref: ChEMBL:1054517 "ChEMBL COMPOUND" is_a: CHEBI:8214 relationship: is_enantiomer_of CHEBI:48281 [Term] id: CHEBI:48281 name: (S)-(-)-pindolol def: "A pindolol that has formula C14H20N2O2." [] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "(-)-pindolol" RELATED [ChEBI:] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:] synonym: "(S)-pindolol" RELATED [ChEBI:] synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:290074 "ChEMBL COMPOUND" xref: ChemIDplus:26328-11-0 "CAS Registry Number" xref: Beilstein:5747766 "Beilstein Registry Number" xref: Beilstein:5747768 "Beilstein Registry Number" is_a: CHEBI:8214 relationship: is_enantiomer_of CHEBI:48280 [Term] id: CHEBI:32499 name: amineptine def: "A carbocyclic fatty acid that has formula C22H27NO2." [] synonym: "amineptinum" RELATED INN [ChemIDplus:] synonym: "Amineptin" RELATED [ChemIDplus:] synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amineptino" RELATED INN [ChemIDplus:] synonym: "amineptine" RELATED INN [ChemIDplus:] synonym: "C22H27NO2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONNOFKFOZAJDHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2170218 "Beilstein Registry Number" xref: ChEMBL:276014 "ChEMBL COMPOUND" xref: ChemIDplus:57574-09-1 "CAS Registry Number" xref: DrugBank:DB04836 "DrugBank" is_a: CHEBI:36809 relationship: has_parent_hydride CHEBI:35642 is_a: CHEBI:32863 is_a: CHEBI:35744 [Term] id: CHEBI:8491 name: propiomazine def: "A phenothiazine that has formula C20H24N2OS." [] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "propiomazina" RELATED INN [ChEBI:] synonym: "propiomazine" RELATED INN [ChEBI:] synonym: "propiomazinum" RELATED INN [ChEBI:] synonym: "3-Propionyl-10-dimethylaminoisopropylphenothiazine" RELATED [ChemIDplus:] synonym: "10-(2-Dimethylaminopropyl)-2-propionylphenothiazine" RELATED [ChemIDplus:] synonym: "2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UVOIBTBFPOZKGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:362-29-8 "CAS Registry Number" xref: DrugBank:DB00777 "DrugBank" xref: KEGG DRUG:D02361 "KEGG DRUG" xref: Beilstein:39712 "Beilstein Registry Number" xref: KEGG COMPOUND:C07405 "KEGG COMPOUND" xref: ChEMBL:775161 "ChEMBL COMPOUND" xref: Patent:FR1176919 "Patent" xref: Wikipedia:Propiomazine "Wikipedia" is_a: CHEBI:38093 is_a: CHEBI:17087 is_a: CHEBI:32863 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:35717 [Term] id: CHEBI:50981 name: secondary aliphatic amine synonym: "secondary aliphatic amines" RELATED [ChEBI:] synonym: "secondary aliphatic amine" EXACT [ChEBI:] synonym: "CH3NR2" RELATED FORMULA [ChEBI:] synonym: "[*]CN[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:32863 relationship: is_conjugate_base_of CHEBI:58855 [Term] id: CHEBI:59018 name: N-methylcyclohexylamine def: "A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups." [] synonym: "1-Methylcyclohexylamine" RELATED [NIST Chemistry WebBook:] synonym: "Methylcyclohexylamine" RELATED [ChemIDplus:] synonym: "N-Methylcyclohexanamine" RELATED [ChemIDplus:] synonym: "(Methylamino)cyclohexane" RELATED [ChemIDplus:] synonym: "N-Methyl-N-cyclohexylamine" RELATED [ChemIDplus:] synonym: "N-Cyclohexyl-N-methylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Cyclohexylmethylamine" RELATED [ChemIDplus:] synonym: "Cyclohexylmethylamine" RELATED [ChemIDplus:] synonym: "N-methylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N" RELATED FORMULA [ChEBI:] synonym: "CNC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTUVJUMINZSXGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100-60-7 "CAS Registry Number" xref: Beilstein:1523664 "Beilstein Registry Number" xref: Gmelin:363150 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-60-7 "CAS Registry Number" is_a: CHEBI:50981 [Term] id: CHEBI:59019 name: N-methylbutylamine def: "A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups." [] synonym: "Methylbutylamine" RELATED [ChemIDplus:] synonym: "N-(Methyl) butyl amine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-butylamine" RELATED [ChemIDplus:] synonym: "N-methyl-1-butanamine" RELATED [ChemIDplus:] synonym: "N-Butylmethylamine" RELATED [ChemIDplus:] synonym: "N-Methyl butylamine" RELATED [ChemIDplus:] synonym: "Methyl-N-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "Butylmethylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-n-butylamine" RELATED [ChemIDplus:] synonym: "N-Methylbutanamine" RELATED [ChemIDplus:] synonym: "N-Butyl-N-methylamine" RELATED [ChemIDplus:] synonym: "C5H13N" RELATED FORMULA [ChEBI:] synonym: "CCCCNC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-68-9 "CAS Registry Number" xref: Gmelin:82195 "Gmelin Registry Number" xref: Beilstein:1209231 "Beilstein Registry Number" xref: ChemIDplus:110-68-9 "CAS Registry Number" is_a: CHEBI:50981 [Term] id: CHEBI:51038 name: minaprine def: "A pyridazine that has formula C17H22N4O." [] synonym: "4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin" RELATED [ChemIDplus:] synonym: "minaprina" RELATED INN [ChEBI:] synonym: "minaprinum" RELATED INN [ChEBI:] synonym: "minaprine" RELATED INN [ChEBI:] synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine" RELATED [ChemIDplus:] synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine" RELATED [ChemIDplus:] synonym: "C17H22N4O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDMWSLGGVTVJPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05039 "KEGG DRUG" xref: Patent:DE2229215 "Patent" xref: ChemIDplus:25905-77-5 "CAS Registry Number" xref: Patent:US4169158 "Patent" xref: DrugBank:DB00805 "DrugBank" xref: Beilstein:1219740 "Beilstein Registry Number" xref: ChEMBL:133583 "ChEMBL COMPOUND" is_a: CHEBI:37921 is_a: CHEBI:32863 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:51039 relationship: has_role CHEBI:38323 is_a: CHEBI:38785 [Term] id: CHEBI:6343 name: labetalol def: "A secondary amine that has formula C19H24N2O3." [] synonym: "labetalolum" RELATED INN [ChEBI:] synonym: "labetalol" RELATED INN [ChEBI:] synonym: "2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "labetalol" RELATED INN [ChEBI:] synonym: "3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide" RELATED [ChemIDplus:] synonym: "Labetalol" EXACT [KEGG COMPOUND:] synonym: "C19H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=SGUAFYQXFOLMHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Labetalol "Wikipedia" xref: KEGG COMPOUND:C07063 "KEGG COMPOUND" xref: Patent:DE2032642 "Patent" xref: ChEMBL:101785 "ChEMBL COMPOUND" xref: Patent:US4012444 "Patent" xref: Beilstein:2948416 "Beilstein Registry Number" xref: ChemIDplus:36894-69-6 "CAS Registry Number" xref: DrugBank:DB00598 "DrugBank" is_a: CHEBI:22702 relationship: has_role CHEBI:35674 is_a: CHEBI:32863 [Term] id: CHEBI:3175 name: brimonidine def: "A quinoxaline that has formula C11H10BrN5." [] synonym: "brimonidinum" RELATED INN [WHO MedNet:] synonym: "Brimonidine" EXACT [KEGG COMPOUND:] synonym: "Bromoxidine" RELATED [ChemIDplus:] synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline" RELATED [ChemIDplus:] synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "brimonidina" RELATED INN [ChEBI:] synonym: "brimonidine" RELATED INN [WHO MedNet:] synonym: "brimonidine" EXACT [ChemIDplus:] synonym: "C11H10BrN5" RELATED FORMULA [ChEBI:] synonym: "Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00484 "DrugBank" xref: Beilstein:751629 "Beilstein Registry Number" xref: Patent:US3890319 "Patent" xref: ChEMBL:162817 "ChEMBL COMPOUND" xref: ChemIDplus:59803-98-4 "CAS Registry Number" xref: KEGG DRUG:D07540 "KEGG DRUG" xref: Patent:DE2309160 "Patent" xref: KEGG COMPOUND:C07886 "KEGG COMPOUND" xref: Wikipedia:Brimonidine "Wikipedia" is_a: CHEBI:38771 is_a: CHEBI:32863 is_a: CHEBI:24780 relationship: has_role CHEBI:37886 relationship: has_role CHEBI:35674 [Term] id: CHEBI:51209 name: pseudoephedrine def: "A secondary amine that has formula C10H15NO." [] synonym: "pseudoephedrine" RELATED INN [WHO MedNet:] synonym: "(+)-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "L-(+)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "(+)-(1S,2S)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "(+)-threo-Ephedrine" RELATED [ChemIDplus:] synonym: "Isoephedrine" RELATED [ChemIDplus:] synonym: "Psi-ephedrine" RELATED [ChemIDplus:] synonym: "pseudoephedrine" RELATED INN [WHO MedNet:] synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "trans-Ephedrine" RELATED [ChemIDplus:] synonym: "d-Isoephedrine" RELATED [ChemIDplus:] synonym: "pseudoephedrinum" RELATED INN [WHO MedNet:] synonym: "L(+)-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "Psi-ephedrin" RELATED [ChemIDplus:] synonym: "d-psi-2-Methylamino-1-phenyl-1-propanol" RELATED [ChemIDplus:] synonym: "(+)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "d-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "pseudoefedrina" RELATED INN [WHO MedNet:] synonym: "C10H15NO" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00852 "DrugBank" xref: ChemIDplus:90-82-4 "CAS Registry Number" xref: Wikipedia:Pseudoephedrine "Wikipedia" xref: KEGG COMPOUND:C02765 "KEGG COMPOUND" xref: ChEMBL:554076 "ChEMBL COMPOUND" xref: Beilstein:2414132 "Beilstein Registry Number" is_a: CHEBI:35681 is_a: CHEBI:32863 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35523 [Term] id: CHEBI:51211 name: alprenolol def: "A secondary amine that has formula C15H23NO2." [] synonym: "alprenololum" RELATED INN [WHO MedNet:] synonym: "Alfeprol" RELATED [ChemIDplus:] synonym: "alprenolol" RELATED INN [ChemIDplus:] synonym: "alprenolol" RELATED INN [WHO MedNet:] synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol" RELATED [ChemIDplus:] synonym: "1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alprenolol" RELATED INN [WHO MedNet:] synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:] synonym: "C15H23NO2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZJSJFMUHDSTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13655-52-2 "CAS Registry Number" xref: DrugBank:DB00866 "DrugBank" xref: KEGG DRUG:D07156 "KEGG DRUG" xref: Beilstein:1913441 "Beilstein Registry Number" xref: Patent:NL6612958 "Patent" xref: Patent:NL6605692 "Patent" xref: ChEMBL:100822 "ChEMBL COMPOUND" is_a: CHEBI:32863 is_a: CHEBI:35681 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35530 [Term] id: CHEBI:3441 name: carvedilol def: "A carbazole that has formula C24H26N2O4." [] synonym: "1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Carvedilol" EXACT [KEGG COMPOUND:] synonym: "carvedilolum" RELATED INN [WHO MedNet:] synonym: "carvedilol" RELATED INN [WHO MedNet:] synonym: "(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol" RELATED [ChemIDplus:] synonym: "carvedilol" RELATED INN [ChemIDplus:] synonym: "carvedilol" RELATED INN [WHO MedNet:] synonym: "SKF 105517" RELATED [ChemIDplus:] synonym: "C24H26N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06875 "KEGG COMPOUND" xref: Wikipedia:Carvedilol "Wikipedia" xref: ChemIDplus:72956-09-3 "CAS Registry Number" xref: DrugBank:DB01136 "DrugBank" xref: KEGG DRUG:D00255 "KEGG DRUG" xref: Patent:DE2815926 "Patent" xref: Patent:US4503067 "Patent" xref: Beilstein:1514452 "Beilstein Registry Number" xref: ChEMBL:136662 "ChEMBL COMPOUND" is_a: CHEBI:48513 is_a: CHEBI:32863 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37890 is_a: CHEBI:35681 [Term] id: CHEBI:3127 name: bisoprolol def: "A secondary amine that has formula C18H31NO4." [] synonym: "(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:] synonym: "bisoprololum" RELATED INN [WHO MedNet:] synonym: "1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bisoprolol" EXACT [KEGG COMPOUND:] synonym: "bisoprolol" RELATED INN [WHO MedNet:] synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:] synonym: "bisoprolol" RELATED INN [ChemIDplus:] synonym: "C18H31NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:127417 "ChEMBL COMPOUND" xref: DrugBank:DB00612 "DrugBank" xref: Patent:BE859425 "Patent" xref: KEGG COMPOUND:C06852 "KEGG COMPOUND" xref: KEGG DRUG:D02342 "KEGG DRUG" xref: Wikipedia:Bisoprolol "Wikipedia" xref: Patent:US4258062 "Patent" xref: ChemIDplus:66722-44-9 "CAS Registry Number" is_a: CHEBI:35681 is_a: CHEBI:32863 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 [Term] id: CHEBI:52148 name: benethamine def: "A secondary amine that has formula C15H17N." [] synonym: "N-Benzylphenethylamine" RELATED [ChemIDplus:] synonym: "N-(phenylmethyl)benzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-phenethylbenzylamine" RELATED [ChEBI:] synonym: "N-benzyl-2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzylphenethylamine" RELATED [ChEBI:] synonym: "N-benzyl-2-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "C15H17N" RELATED FORMULA [ChEBI:] synonym: "C(Cc1ccccc1)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2105306 "Beilstein Registry Number" xref: ChEMBL:1141713 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:3647-71-0 "CAS Registry Number" xref: ChemIDplus:3647-71-0 "CAS Registry Number" is_a: CHEBI:32863 [Term] id: CHEBI:127342 name: atomoxetine def: "A secondary amine having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents" [] synonym: "tomoxetine" RELATED INN [DrugBank:] synonym: "Tomoxetina" RELATED [DrugBank:] synonym: "atomoxetine" RELATED INN [KEGG DRUG:] synonym: "Tomoxetinum" RELATED [DrugBank:] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Tomoxetine" RELATED [ChEBI:] synonym: "C17H21NO" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:83015-26-3 "CAS Registry Number" xref: DrugBank:DB00289 "DrugBank" xref: Beilstein:4318684 "Beilstein Registry Number" xref: Wikipedia:Atomoxetine "Wikipedia" xref: ChemIDplus:83015-26-3 "CAS Registry Number" xref: KEGG DRUG:D07473 "KEGG DRUG" is_a: CHEBI:32863 is_a: CHEBI:35618 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:35469 [Term] id: CHEBI:31653 name: glafenine alt_id: CHEBI:344737 def: "An anthranilic acid derivative with analgesic properties used for the relief of all types of pain." [] synonym: "Glicafan" RELATED [ChemIDplus:] synonym: "Glaphenin" RELATED [ChemIDplus:] synonym: "Glifanan" RELATED [ChemIDplus:] synonym: "glafenine" RELATED INN [KEGG DRUG:] synonym: "glafenina" RELATED INN [ChemIDplus:] synonym: "glafeninum" RELATED INN [ChemIDplus:] synonym: "Glycerylaminophenaquine" RELATED [ChemIDplus:] synonym: "Glaphenine" RELATED [ChemIDplus:] synonym: "Glifan" RELATED [ChemIDplus:] synonym: "Glafenin" RELATED [ChemIDplus:] synonym: "2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline" RELATED [ChemIDplus:] synonym: "4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate" RELATED [ChemIDplus:] synonym: "C19H17ClN2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWOFUCIGLDBNKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3232944 "Patent" xref: Beilstein:497124 "Beilstein Registry Number" xref: CiteXplore:2210868 "PubMed citation" xref: ChemIDplus:3820-67-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3820-67-5 "CAS Registry Number" xref: KEGG DRUG:D01351 "KEGG DRUG" is_a: CHEBI:26513 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:32863 relationship: has_role CHEBI:35481 relationship: has_functional_parent CHEBI:30754 [Term] id: CHEBI:59732 name: N-methylglucamine def: "D-Glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis." [] synonym: "meglumina" RELATED INN [ChemIDplus:] synonym: "N-methyl-D-glucamine" RELATED [ChemIDplus:] synonym: "megluminum" RELATED INN [ChemIDplus:] synonym: "1-deoxy-1-methylaminosorbitol" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(methylamino)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "meglumine" RELATED INN [ChemIDplus:] synonym: "C7H17NO5" RELATED FORMULA [ChEBI:] synonym: "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBBZMMPHUWSWHV-BDVNFPICSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6284-40-8 "CAS Registry Number" xref: ChEMBL:774521 "ChEMBL COMPOUND" xref: Wikipedia:Meglumine "Wikipedia" xref: Beilstein:385906 "Beilstein Registry Number" xref: KEGG DRUG:D01796 "KEGG DRUG" is_a: CHEBI:32863 is_a: CHEBI:24586 [Term] id: CHEBI:4670 name: dobutamine alt_id: CHEBI:554519 alt_id: CHEBI:184505 def: "4-(3-Aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure." [] synonym: "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "dobutamine" RELATED INN [ChemIDplus:] synonym: "racemic-dobutamine" RELATED [ChemIDplus:] synonym: "Dobutamine" EXACT [KEGG COMPOUND:] synonym: "DL-dobutamine" RELATED [ChEBI:] synonym: "rac-dobutamine" RELATED [ChEBI:] synonym: "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "dobutaminum" RELATED INN [ChemIDplus:] synonym: "3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChEBI:] synonym: "dobutamina" RELATED INN [ChemIDplus:] synonym: "DOBUTAMINE" EXACT [ChEMBL:] synonym: "4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol" RELATED [ChEMBL:] synonym: "C18H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRWZLRBJNMZMFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34368-04-2 "CAS Registry Number" xref: Patent:US3987200 "Patent" xref: KEGG COMPOUND:C06967 "KEGG COMPOUND" xref: Wikipedia:Dobutamine "Wikipedia" xref: Beilstein:2946389 "Beilstein Registry Number" xref: DrugBank:DB00841 "DrugBank" xref: KEGG DRUG:D03879 "KEGG DRUG" xref: KEGG COMPOUND:34368-04-2 "CAS Registry Number" xref: Patent:DE2317710 "Patent" is_a: CHEBI:32863 is_a: CHEBI:33567 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:35522 [Term] id: CHEBI:59804 name: (R)-dobutamine def: "The (R)-enantiomer of dobutamine." [] synonym: "dobutamine" RELATED INN [ChEBI:] synonym: "dobutamina" RELATED INN [ChEBI:] synonym: "(R)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChemIDplus:] synonym: "dobutaminum" RELATED INN [ChEBI:] synonym: "(R)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "4-(2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRWZLRBJNMZMFE-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00841 "DrugBank" is_a: CHEBI:4670 relationship: is_enantiomer_of CHEBI:59805 [Term] id: CHEBI:59805 name: (S)-dobutamine def: "The (S)-enantiomer of dobutamine." [] synonym: "dobutamine" RELATED INN [ChEBI:] synonym: "dobutamina" RELATED INN [ChEBI:] synonym: "4-(2-{[(2SS)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChEBI:] synonym: "dobutaminum" RELATED INN [ChEBI:] synonym: "(S)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChEBI:] synonym: "C18H23NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRWZLRBJNMZMFE-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00841 "DrugBank" xref: ChEMBL:891362 "ChEMBL COMPOUND" is_a: CHEBI:4670 relationship: is_enantiomer_of CHEBI:59804 [Term] id: CHEBI:143310 name: 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid synonym: "CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ILSCWPMGTDPATI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33575 is_a: CHEBI:32863 is_a: CHEBI:23981 [Term] id: CHEBI:4856 name: esmolol alt_id: CHEBI:143354 def: "Methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenoic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used as the hydrochloride salt in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery." [] synonym: "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate" RELATED [ChEBI:] synonym: "(+-)-esmolol" RELATED [ChemIDplus:] synonym: "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate" RELATED [ChEBI:] synonym: "Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate" RELATED [ChemIDplus:] synonym: "esmolol" RELATED INN [ChemIDplus:] synonym: "Esmolol" EXACT [KEGG COMPOUND:] synonym: "3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester" RELATED [ChEMBL:] synonym: "ESMOLOL" EXACT [ChEMBL:] synonym: "C16H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07916 "KEGG DRUG" xref: ChemIDplus:81147-92-4 "CAS Registry Number" xref: DrugBank:DB00187 "DrugBank" xref: ChemIDplus:103598-03-4 "CAS Registry Number" xref: KEGG COMPOUND:C06980 "KEGG COMPOUND" xref: Patent:US4593119 "Patent" xref: KEGG COMPOUND:103598-03-4 "CAS Registry Number" xref: Wikipedia:Esmolol "Wikipedia" xref: Patent:EP53435 "Patent" xref: Patent:EP41491 "Patent" xref: Beilstein:5287174 "Beilstein Registry Number" is_a: CHEBI:33308 is_a: CHEBI:23981 is_a: CHEBI:32863 relationship: has_functional_parent CHEBI:143310 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 [Term] id: CHEBI:60074 name: (R)-esmolol def: "The (R)-enantiomer of esmolol." [] synonym: "esmolol" RELATED INN [ChEBI:] synonym: "methyl 3-(4-{[(2R)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25NO4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQNDDEOPVVGCPG-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00187 "DrugBank" is_a: CHEBI:4856 relationship: is_enantiomer_of CHEBI:60075 [Term] id: CHEBI:60075 name: (S)-esmolol def: "The (S)-enantiomer of esmolol." [] synonym: "esmolol" RELATED INN [ChEBI:] synonym: "methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25NO4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQNDDEOPVVGCPG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00187 "DrugBank" is_a: CHEBI:4856 relationship: is_enantiomer_of CHEBI:60074 [Term] id: CHEBI:258351 name: practolol alt_id: CHEBI:8348 alt_id: CHEBI:101380 def: "N-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias." [] synonym: "4'-(2-hydroxy-3-(isopropylamino)propoxy)acetanilide" RELATED [ChemIDplus:] synonym: "N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "1-(4-acetamidophenoxy)-3-isopropylamino-2-propanol" RELATED [ChemIDplus:] synonym: "practololum" RELATED INN [ChemIDplus:] synonym: "(+-)-practolol" RELATED [ChEBI:] synonym: "practolol" RELATED INN [ChemIDplus:] synonym: "N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01297 "DrugBank" xref: Patent:US3408387 "Patent" xref: ChemIDplus:6673-35-4 "CAS Registry Number" xref: ChEMBL:6827543 "PubMed citation" is_a: CHEBI:32863 is_a: CHEBI:35533 is_a: CHEBI:23981 is_a: CHEBI:35681 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 is_a: CHEBI:22160 [Term] id: CHEBI:63620 name: rasagiline def: "An indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor." [] synonym: "RAS" RELATED [DrugBank:] synonym: "(R)-N-2-Propynyl-1-indanamine" RELATED [ChemIDplus:] synonym: "(1R)-N-propargylindan-1-amine" RELATED [ChEBI:] synonym: "(R)-indan-1-yl-prop-2-ynyl-amine" RELATED [ChEBI:] synonym: "(1R)-N-(prop-2-yn-1-yl)indan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "rasagiline" RELATED INN [KEGG DRUG:] synonym: "C12H13N" RELATED FORMULA [ChEBI:] synonym: "C#CCN[C@@H]1CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUOKEQAAGRXIBM-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21819487 "PubMed citation" xref: Reaxys:9194207 "Reaxys Registry Number" xref: CiteXplore:21895884 "PubMed citation" xref: CiteXplore:21482191 "PubMed citation" xref: KEGG DRUG:D08469 "KEGG DRUG" xref: CiteXplore:21628600 "PubMed citation" xref: CiteXplore:22045282 "PubMed citation" xref: Wikipedia:Rasagiline "Wikipedia" xref: CiteXplore:22065207 "PubMed citation" xref: CiteXplore:21953831 "PubMed citation" xref: CiteXplore:21878836 "PubMed citation" xref: CiteXplore:21971006 "PubMed citation" xref: KEGG DRUG:136236-51-6 "CAS Registry Number" xref: CiteXplore:21864207 "PubMed citation" xref: CiteXplore:21671840 "PubMed citation" xref: CiteXplore:21946113 "PubMed citation" xref: CiteXplore:21971007 "PubMed citation" xref: CiteXplore:20577110 "PubMed citation" xref: CiteXplore:21500280 "PubMed citation" xref: DrugBank:DB01367 "DrugBank" xref: ChemIDplus:136236-51-6 "CAS Registry Number" is_a: CHEBI:32863 is_a: CHEBI:46940 relationship: has_role CHEBI:38623 relationship: has_role CHEBI:63726 [Term] id: CHEBI:64064 name: 2-(hydroxymethyl)-4-(1-hydroxy-2-\{[6-(4-phenylbutoxy)hexyl]amino\}ethyl)phenol def: "A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine." [] synonym: "2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H37NO4" RELATED FORMULA [ChEBI:] synonym: "OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:342716 "ChEMBL COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:25698 is_a: CHEBI:32863 is_a: CHEBI:35681 is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:16343 [Term] id: CHEBI:64063 name: (S)-salmeterol def: "2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has S configuration." [] synonym: "C25H37NO4" RELATED FORMULA [ChEBI:] synonym: "OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GIIZNNXWQWCKIB-RUZDIDTESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64064 relationship: is_enantiomer_of CHEBI:64062 [Term] id: CHEBI:9011 name: salmeterol def: "A racemate consisting of equal parts of (R)- and (S)-salmeterol. It is a potent and selective beta2-adrenoceptor agonist (EC50 = 5.3 nM). Unlike other beta2 agonists, it binds to the exo-site domain of beta2 receptors, producing a slow onset of action and prolonged activation." [] synonym: "salmeterol" RELATED INN [ChemIDplus:] synonym: "(+-)-salmeterol" RELATED [ChEBI:] synonym: "salmeterolum" RELATED INN [ChemIDplus:] synonym: "(RS)-4-hydroxy-alpha(1)-({[6-(4-phenylbutoxy)hexyl]amino}methyl)-1,3-benzenedimethanol" RELATED [ChEBI:] synonym: "(+-)-4-hydroxy-alpha(1)-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-m-xylene-alpha,alpha(1)-diol" RELATED [ChEBI:] synonym: "(RS)-salmeterol" RELATED [ChEBI:] synonym: "Salmeterol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:89365-50-4 "CAS Registry Number" xref: CiteXplore:22231554 "PubMed citation" xref: CiteXplore:22245487 "PubMed citation" xref: Patent:DE3414752 "Patent" xref: CiteXplore:22235841 "PubMed citation" xref: KEGG DRUG:D05792 "KEGG DRUG" xref: CiteXplore:22192967 "PubMed citation" xref: KEGG COMPOUND:C07241 "KEGG COMPOUND" xref: DrugBank:DB00938 "DrugBank" xref: Patent:US4992474 "Patent" xref: ChemIDplus:89365-50-4 "CAS Registry Number" is_a: CHEBI:60911 relationship: has_part CHEBI:64062 relationship: has_part CHEBI:64063 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 [Term] id: CHEBI:64062 name: (R)-salmeterol def: "2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has R configuration." [] synonym: "2-(hydroxymethyl)-4-((1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol" RELATED [ChEBI:] synonym: "2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol" RELATED [ChEBI:] synonym: "(R)-(-)-salmeterol" RELATED [ChEBI:] synonym: "(R)-4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol" RELATED [ChEBI:] synonym: "(R)-alpha-[((6-(4-phenylbutoxy)hexyl)amino)methy]-4-hydroxy-1,3-benzenedimethanol" RELATED [ChEBI:] synonym: "C25H37NO4" RELATED FORMULA [ChEBI:] synonym: "OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GIIZNNXWQWCKIB-VWLOTQADSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7082712 "Reaxys Registry Number" xref: ChEMBL:483769 "ChEMBL COMPOUND" is_a: CHEBI:64064 relationship: is_enantiomer_of CHEBI:64063 [Term] id: CHEBI:64153 name: tanespimycin def: "A 19-membered macrocyle comprising geldanamycin with its 17-methoxy substituent replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumor effects." [] synonym: "17-AAG" RELATED [ChEBI:] synonym: "17-Demethoxy-17-allylamino geldanamycin" RELATED [ChemIDplus:] synonym: "17-(Allylamino)-17-demethoxygeldanamycin" RELATED [ChemIDplus:] synonym: "17-allylaminogeldanamycin" RELATED [ChEBI:] synonym: "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-(Allylamino)geldanamycin" RELATED [ChemIDplus:] synonym: "17-N-allylamino-17-demethoxygeldanamycin" RELATED [ChEBI:] synonym: "17-demethoxy-17-(2-propenylamino)geldanamycin" RELATED [ChemIDplus:] synonym: "17AAG" RELATED [ChEBI:] synonym: "C31H43N3O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYUNIORJHRXIBJ-TXHRRWQRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21558407 "PubMed citation" xref: ChemIDplus:75747-14-7 "CAS Registry Number" xref: CiteXplore:22377218 "PubMed citation" xref: CiteXplore:21594721 "PubMed citation" xref: CiteXplore:22047770 "PubMed citation" xref: CiteXplore:20683637 "PubMed citation" xref: CiteXplore:21791475 "PubMed citation" xref: CiteXplore:21534941 "PubMed citation" xref: CiteXplore:21670086 "PubMed citation" xref: CiteXplore:21283735 "PubMed citation" xref: Wikipedia:17-N-Allylamino-17-demethoxygeldanamycin "Wikipedia" xref: CiteXplore:21856392 "PubMed citation" xref: CiteXplore:21219297 "PubMed citation" xref: ChEMBL:283934 "ChEMBL COMPOUND" xref: CiteXplore:21454186 "PubMed citation" xref: CiteXplore:20652703 "PubMed citation" xref: Reaxys:7402240 "Reaxys Registry Number" xref: CiteXplore:22209975 "PubMed citation" is_a: CHEBI:32863 relationship: has_functional_parent CHEBI:5292 is_a: CHEBI:22729 is_a: CHEBI:24995 is_a: CHEBI:51026 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63962 [Term] id: CHEBI:32876 name: tertiary amine alt_id: CHEBI:26879 alt_id: CHEBI:9458 def: "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups." [] synonym: "R3N" RELATED [IUPAC:] synonym: "tertiaeres Amin" RELATED [ChEBI:] synonym: "tertiary amines" EXACT IUPAC_NAME [IUPAC:] synonym: "Tertiary amine" EXACT [KEGG COMPOUND:] synonym: "NR3" RELATED FORMULA [ChEBI:] synonym: "[*]N([*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02196 "KEGG COMPOUND" is_a: CHEBI:50996 is_a: CHEBI:32952 [Term] id: CHEBI:2666 name: amitriptyline def: "A tricyclic antidepressant that has formula C20H23N." [] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" RELATED [ChEBI:] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Amitriptyline" EXACT [KEGG COMPOUND:] synonym: "Amitriptylin" RELATED [ChemIDplus:] synonym: "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "C20H23N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06824 "KEGG COMPOUND" xref: ChemIDplus:50-48-6 "CAS Registry Number" xref: NIST Chemistry WebBook:50-48-6 "CAS Registry Number" xref: Beilstein:2217885 "Beilstein Registry Number" xref: ChEMBL:127072 "ChEMBL COMPOUND" xref: Wikipedia:Amitriptyline "Wikipedia" xref: KEGG COMPOUND:50-48-6 "CAS Registry Number" relationship: has_role CHEBI:35640 is_a: CHEBI:32876 relationship: has_parent_hydride CHEBI:35642 is_a: CHEBI:36809 [Term] id: CHEBI:38880 name: tripropylamine def: "A tertiary amine that has formula C9H21N." [] synonym: "N,N-dipropyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "tri-n-propylamine" RELATED [ChemIDplus:] synonym: "propyldi-n-propylamine" RELATED [ChemIDplus:] synonym: "tripropylamine" EXACT [ChemIDplus:] synonym: "N,N-dipropylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(n-C3H7)3N" RELATED [NIST Chemistry WebBook:] synonym: "NPr3" RELATED [ChEBI:] synonym: "C9H21N" RELATED FORMULA [ChEBI:] synonym: "CCCN(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTHZRPMJXBUME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:102-69-2 "CAS Registry Number" xref: Beilstein:1098331 "Beilstein Registry Number" xref: Gmelin:101540 "Gmelin Registry Number" xref: NIST Chemistry WebBook:102-69-2 "CAS Registry Number" is_a: CHEBI:32876 [Term] id: CHEBI:38850 name: perfluorotripropylamine def: "An organofluorine compound that has formula C9F21N." [] synonym: "F-tripropylamine" RELATED [ChEBI:] synonym: "perfluorotripropylamine" EXACT [ChemIDplus:] synonym: "Perfluamine" RELATED [ChemIDplus:] synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "heneicosafluorotripropylamine" RELATED [NIST Chemistry WebBook:] synonym: "FTPA" RELATED [ChEBI:] synonym: "heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [ChemIDplus:] synonym: "C9F21N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJLKEVKNDUJBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:586100 "Gmelin Registry Number" xref: NIST Chemistry WebBook:338-83-0 "CAS Registry Number" xref: ChemIDplus:338-83-0 "CAS Registry Number" xref: Beilstein:1813843 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:38880 relationship: has_role CHEBI:38849 [Term] id: CHEBI:38905 name: tributylamine def: "A tertiary amine that has formula C12H27N." [] synonym: "Tri-n-butylamine" RELATED [ChemIDplus:] synonym: "N,N-dibutylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris[N-butylamine]" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dibutyl-1-butanamine" RELATED [ChemIDplus:] synonym: "C12H27N" RELATED FORMULA [ChemIDplus:] synonym: "CCCCN(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMFACGCPASFAPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:102-82-9 "CAS Registry Number" xref: ChEMBL:1318229 "ChEMBL COMPOUND" xref: ChemIDplus:102-82-9 "CAS Registry Number" xref: Beilstein:1698872 "Beilstein Registry Number" is_a: CHEBI:32876 [Term] id: CHEBI:38854 name: perfluorotributylamine def: "An organofluorine compound that has formula C12F27N." [] synonym: "Tris(nonafluorobutyl)amine" RELATED [ChemIDplus:] synonym: "Tris(perfluorobutyl)amine" RELATED [ChemIDplus:] synonym: "N,N,N-Tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "FTBA" RELATED [ChEBI:] synonym: "Heptacosafluorotributylamine" RELATED [ChemIDplus:] synonym: "C12F27N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" RELATED InChI [ChEBI:] synonym: "InChIKey=RVZRBWKZFJCCIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1813883 "Beilstein Registry Number" xref: NIST Chemistry WebBook:311-89-7 "CAS Registry Number" xref: ChemIDplus:311-89-7 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:38905 [Term] id: CHEBI:35026 name: triethylamine def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group." [] synonym: "N,N,N-triethylamine" RELATED [NIST Chemistry WebBook:] synonym: "TEA" RELATED [ChemIDplus:] synonym: "(diethylamino)ethane" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Diethylethanamine" RELATED [KEGG COMPOUND:] synonym: "TEN" RELATED [ChemIDplus:] synonym: "(C2H5)3N" RELATED [NIST Chemistry WebBook:] synonym: "Triethylamin" RELATED [ChEBI:] synonym: "NEt3" RELATED [IUPAC:] synonym: "Triethylamine" EXACT [KEGG COMPOUND:] synonym: "N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Triaethylamin" RELATED [ChEBI:] synonym: "C6H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:121-44-8 "CAS Registry Number" xref: Gmelin:2455 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C14691 "KEGG COMPOUND" xref: Beilstein:605283 "Beilstein Registry Number" xref: ChemIDplus:121-44-8 "CAS Registry Number" xref: ChEMBL:147601 "ChEMBL COMPOUND" xref: Wikipedia:Triethylamine "Wikipedia" xref: Reaxys:605283 "Reaxys Registry Number" is_a: CHEBI:32876 [Term] id: CHEBI:39065 name: bicine def: "A Good's buffer substance that is N,N-bis(2-hydroxyethyl)glycine or its zwitterionic/carboxylate form." [] relationship: has_role CHEBI:39011 relationship: has_functional_parent CHEBI:35026 is_a: CHEBI:23824 [Term] id: CHEBI:40957 name: N,N-bis(2-hydroxyethyl)glycine alt_id: CHEBI:40950 alt_id: CHEBI:39064 def: "A Good's buffer substance, pKa = 8.35 at 20 degreeC." [] synonym: "bicine buffer" RELATED [ChEBI:] synonym: "Bicine" RELATED [ChemIDplus:] synonym: "N,N-bis(2-hydroxyethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3532 "Gmelin Registry Number" xref: ChemIDplus:150-25-4 "CAS Registry Number" xref: Beilstein:1769362 "Beilstein Registry Number" is_a: CHEBI:39065 relationship: is_tautomer_of CHEBI:39066 relationship: is_conjugate_acid_of CHEBI:39067 [Term] id: CHEBI:39066 name: [bis(2-hydroxyethyl)ammonio]acetate def: "A bicine that has formula C6H13NO4." [] synonym: "[bis(2-hydroxyethyl)ammonio]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bicine buffer" RELATED [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H][N+](CCO)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1811410 "Gmelin Registry Number" is_a: CHEBI:39065 relationship: is_tautomer_of CHEBI:40957 relationship: is_conjugate_acid_of CHEBI:39067 [Term] id: CHEBI:39067 name: [bis(2-hydroxyethyl)amino]acetate def: "A bicine that has formula C6H12NO4." [] synonym: "[bis(2-hydroxyethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328033 "Gmelin Registry Number" is_a: CHEBI:39065 relationship: is_conjugate_base_of CHEBI:39066 relationship: is_conjugate_base_of CHEBI:40957 [Term] id: CHEBI:39054 name: NTA synonym: "nitrilotriacetate" RELATED [ChEBI:] relationship: has_role CHEBI:38161 relationship: has_functional_parent CHEBI:35026 is_a: CHEBI:50996 [Term] id: CHEBI:44557 name: nitrilotriacetic acid alt_id: CHEBI:34889 alt_id: CHEBI:44555 def: "A NTA that has formula C6H9NO6." [] synonym: "Nitrilotriacetic acid" EXACT [KEGG COMPOUND:] synonym: "Nitrilotriessigsaeure" RELATED [ChEBI:] synonym: "triglycine" RELATED [ChemIDplus:] synonym: "tri(carboxymethyl)amine" RELATED [ChemIDplus:] synonym: "alpha,alpha',alpha''-trimethylaminetricarboxylic acid" RELATED [ChemIDplus:] synonym: "N,N-bis(carboxymethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilo-2,2',2''-triacetic acid" RELATED [ChemIDplus:] synonym: "Triglycollamic acid" RELATED [KEGG COMPOUND:] synonym: "H3nta" RELATED [IUPAC:] synonym: "Komplexon I" RELATED [ChEBI:] synonym: "NTA" RELATED [ChemIDplus:] synonym: "Complexon I" RELATED [ChEBI:] synonym: "Trilon A" RELATED [ChemIDplus:] synonym: "N(CH2-COOH)3" RELATED [IUPAC:] synonym: "2,2',2''-nitrilotriacetic acid" RELATED [PDBeChem:] synonym: "NITRILOTRIACETIC ACID" EXACT [PDBeChem:] synonym: "C6H9NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797198 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14695 "KEGG COMPOUND" xref: ChemIDplus:139-13-9 "CAS Registry Number" xref: KEGG COMPOUND:139-13-9 "CAS Registry Number" xref: ChemIDplus:1710776 "Beilstein Registry Number" xref: Gmelin:3726 "Gmelin Registry Number" xref: NIST Chemistry WebBook:139-13-9 "CAS Registry Number" xref: PDBeChem:NTA "PDBeChem" is_a: CHEBI:27093 is_a: CHEBI:39054 relationship: is_conjugate_acid_of CHEBI:39053 [Term] id: CHEBI:43960 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid alt_id: CHEBI:43958 alt_id: CHEBI:39047 def: "A Good's buffer substance, pKa = 6.6 at 20 degreeC." [] synonym: "(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID" RELATED [PDBeChem:] synonym: "N-(2-amino-2-oxoethyl)-N-(carboxymethyl)glycine" RELATED [ChemIDplus:] synonym: "N-(2-acetamido)iminodiacetic acid" RELATED [ChemIDplus:] synonym: "carbamoylmethylaminodiacetic acid" RELATED [ChemIDplus:] synonym: "N-carbamoylmethyliminodi(acetic acid)" RELATED [ChemIDplus:] synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MHA "PDBeChem" xref: ChemIDplus:26239-55-4 "CAS Registry Number" xref: Beilstein:1787181 "Beilstein Registry Number" xref: Gmelin:1527234 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_acid_of CHEBI:39049 relationship: has_functional_parent CHEBI:44557 [Term] id: CHEBI:39058 name: nitrilotriacetate(.4-) def: "A NTA that has formula C6H6NO6." [] synonym: "tris(carboxylatomethyl)azanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(carboxylatomethylene)azanuidyl" RELATED [ChEBI:] synonym: "C6H6NO6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/q-1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRLLGPZPXVCYCO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1242923 "Gmelin Registry Number" is_a: CHEBI:39054 [Term] id: CHEBI:28621 name: triethanolamine alt_id: CHEBI:9707 alt_id: CHEBI:27108 alt_id: CHEBI:39717 def: "A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group." [] synonym: "triethanolamine" EXACT [IUPAC:] synonym: "H3tea" RELATED [IUPAC:] synonym: "TEA" RELATED [ChemIDplus:] synonym: "tris(beta-hydroxyethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "tris(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N(CH2CH2OH)3" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2''-nitrilotris(ethanol)" RELATED [ChemIDplus:] synonym: "nitrilotriethanol" RELATED [ChemIDplus:] synonym: "2,2',2''-nitrilotriethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilo-2,2',2''-triethanol" RELATED [NIST Chemistry WebBook:] synonym: "Triethanolamine" EXACT [KEGG COMPOUND:] synonym: "Trolamine" RELATED [KEGG COMPOUND:] synonym: "2,2',2''-NITRILOTRIETHANOL" RELATED [PDBeChem:] synonym: "C6H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCN(CCO)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:560417 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:102-71-6 "CAS Registry Number" xref: Wikipedia:Triethanolamine "Wikipedia" xref: ChemIDplus:102-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C06771 "KEGG COMPOUND" xref: KEGG COMPOUND:102-71-6 "CAS Registry Number" xref: UM-BBD:c0491 "UM-BBD compID" xref: PDBeChem:211 "PDBeChem" relationship: has_functional_parent CHEBI:35026 is_a: CHEBI:50996 is_a: CHEBI:22478 [Term] id: CHEBI:52153 name: diethylaminoethanol def: "An ethanolamine that has formula C6H15NO." [] synonym: "beta-(diethylamino)ethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "DEAE" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Diethylethanolamine" RELATED [ChemIDplus:] synonym: "2-Diethylaminoethanol" RELATED [ChemIDplus:] synonym: "N,N-Diethyl-2-aminoethanol" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "beta-hydroxytriethylamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(diethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15NO" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSVOASYOCHEOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100-37-8 "CAS Registry Number" xref: Beilstein:741863 "Beilstein Registry Number" xref: ChEMBL:295686 "ChEMBL COMPOUND" xref: ChemIDplus:100-37-8 "CAS Registry Number" is_a: CHEBI:23981 relationship: has_parent_hydride CHEBI:35026 [Term] id: CHEBI:8430 name: procaine def: "A benzoate ester that has formula C13H20N2O2." [] synonym: "procaina" RELATED INN [ChemIDplus:] synonym: "Vitamin H3" RELATED [ChemIDplus:] synonym: "p-Aminobenzoic acid 2-diethylaminoethyl ester" RELATED [ChemIDplus:] synonym: "beta-(diethylamino)ethyl 4-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "2-(diethylamino)ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Procaine" EXACT [KEGG COMPOUND:] synonym: "procaine" RELATED INN [ChemIDplus:] synonym: "2-Diethylaminoethyl p-aminobenzoate" RELATED [ChemIDplus:] synonym: "procainum" RELATED INN [ChemIDplus:] synonym: "beta-(diethylamino)ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "C13H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116581 "ChEMBL COMPOUND" xref: DrugBank:DB00721 "DrugBank" xref: KEGG DRUG:D08422 "KEGG DRUG" xref: CiteXplore:6784593 "PubMed citation" xref: NIST Chemistry WebBook:59-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C07375 "KEGG COMPOUND" xref: Beilstein:913480 "Beilstein Registry Number" xref: ChemIDplus:59-46-1 "CAS Registry Number" xref: Wikipedia:Procaine "Wikipedia" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:52153 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:49110 relationship: is_conjugate_base_of CHEBI:52160 relationship: has_functional_parent CHEBI:30753 [Term] id: CHEBI:3636 name: chloroprocaine def: "Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." [] synonym: "Chloroprocaine" EXACT [KEGG COMPOUND:] synonym: "chloroprocain" RELATED [DrugBank:] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester" RELATED [ChEBI:] synonym: "2-chloroprocaine" RELATED [ChemIDplus:] synonym: "chloroprocainum" RELATED INN [ChemIDplus:] synonym: "chloroprocaine" RELATED INN [ChemIDplus:] synonym: "cloroprocaina" RELATED INN [ChemIDplus:] synonym: "C13H19ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:752997 "ChEMBL COMPOUND" xref: KEGG DRUG:D07678 "KEGG DRUG" xref: KEGG COMPOUND:133-16-4 "CAS Registry Number" xref: ChemIDplus:133-16-4 "CAS Registry Number" xref: KEGG COMPOUND:C07877 "KEGG COMPOUND" xref: DrugBank:DB01161 "DrugBank" xref: Wikipedia:Chloroprocaine "Wikipedia" xref: Beilstein:2808071 "Beilstein Registry Number" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:52153 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35488 relationship: has_functional_parent CHEBI:59472 [Term] id: CHEBI:4514 name: dicyclomine alt_id: CHEBI:265774 def: "The ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome." [] synonym: "dicicloverina" RELATED INN [ChemIDplus:] synonym: "dicycloverinum" RELATED INN [ChemIDplus:] synonym: "2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dicyclomine" EXACT [KEGG COMPOUND:] synonym: "dicycloverine" RELATED INN [ChEBI:] synonym: "2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate" RELATED [ChEMBL:] synonym: "Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester" RELATED [ChEMBL:] synonym: "DICYCLOMINE" EXACT [ChEMBL:] synonym: "C19H35NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77-19-0 "CAS Registry Number" xref: Wikipedia:Dicyclomine "Wikipedia" xref: DrugBank:DB00804 "DrugBank" xref: ChemIDplus:77-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06951 "KEGG COMPOUND" xref: KEGG DRUG:D07820 "KEGG DRUG" xref: Patent:US2474796 "Patent" xref: Beilstein:2282819 "Beilstein Registry Number" is_a: CHEBI:32876 relationship: has_role CHEBI:48876 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:52153 relationship: has_functional_parent CHEBI:59738 relationship: has_role CHEBI:53784 [Term] id: CHEBI:40994 name: 1-isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane is_a: CHEBI:32876 is_a: CHEBI:46775 [Term] id: CHEBI:47640 name: (2E)-4-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine is_a: CHEBI:38830 is_a: CHEBI:32876 is_a: CHEBI:37141 [Term] id: CHEBI:47641 name: 6-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine is_a: CHEBI:37141 is_a: CHEBI:38830 is_a: CHEBI:32876 [Term] id: CHEBI:41744 name: N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine is_a: CHEBI:32876 is_a: CHEBI:24129 is_a: CHEBI:26421 [Term] id: CHEBI:48386 name: N,N-diethylcyanoacetamide def: "A tertiary amine that has formula C7H12N2O." [] synonym: "2-cyano-N,N-diethylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diethylaminocyanoacetamide" RELATED [Patent:] synonym: "C7H12N2O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYSHIRFTLKZVIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2005063693 "Patent" is_a: CHEBI:32876 is_a: CHEBI:18379 [Term] id: CHEBI:32316 name: zotepine def: "A dibenzothiepine that has formula C18H18ClNOS." [] synonym: "Lodopin" RELATED BRAND_NAME [ChemIDplus:] synonym: "zotepine" RELATED INN [ChemIDplus:] synonym: "zotepinum" RELATED INN [ChemIDplus:] synonym: "Setous" RELATED BRAND_NAME [KEGG DRUG:] synonym: "zotepine" EXACT [IUPHAR:] synonym: "2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin" RELATED [ChemIDplus:] synonym: "zotepina" RELATED INN [ChemIDplus:] synonym: "2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin" RELATED [ChemIDplus:] synonym: "C18H18ClNOS" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDOZVRUNCMBHFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1435710 "Beilstein Registry Number" xref: Patent:US3704245 "Patent" xref: KEGG DRUG:D01321 "KEGG DRUG" xref: NIST Chemistry WebBook:26615-21-4 "CAS Registry Number" xref: ChEMBL:134266 "ChEMBL COMPOUND" xref: KEGG DRUG:26615-21-4 "CAS Registry Number" xref: ChemIDplus:26615-21-4 "CAS Registry Number" xref: Patent:DE1907670 "Patent" is_a: CHEBI:38924 is_a: CHEBI:32876 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48539 relationship: has_role CHEBI:48278 [Term] id: CHEBI:3647 name: chlorpromazine def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety." [] synonym: "Chlorpromados" RELATED BRAND_NAME [ChemIDplus:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-dimethylaminopropyl)-3-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "Chlorpromazine" EXACT [KEGG COMPOUND:] synonym: "clorpromazina" RELATED INN [ChemIDplus:] synonym: "chlorpromazinum" RELATED INN [ChemIDplus:] synonym: "Contomin" RELATED BRAND_NAME [ChemIDplus:] synonym: "chlorpromazine" RELATED INN [ChemIDplus:] synonym: "Chlorderazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "CPZ" RELATED [ChemIDplus:] synonym: "Thorazine" RELATED BRAND_NAME [IUPHAR:] synonym: "3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine" RELATED [IUPHAR:] synonym: "Largactil" RELATED BRAND_NAME [IUPHAR:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloropromazine" RELATED BRAND_NAME [IUPHAR:] synonym: "Aminazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "C17H19ClN2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:50-53-3 "CAS Registry Number" xref: ChemIDplus:50-53-3 "CAS Registry Number" xref: Patent:US2645640 "Patent" xref: KEGG COMPOUND:50-53-3 "CAS Registry Number" xref: PDBeChem:Z80 "PDBeChem" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D00270 "KEGG DRUG" xref: KEGG COMPOUND:C06906 "KEGG COMPOUND" xref: Beilstein:289793 "Beilstein Registry Number" xref: DrugBank:DB00477 "DrugBank" xref: CiteXplore:2427628 "PubMed citation" xref: ChEMBL:106216 "ChEMBL COMPOUND" xref: Wikipedia:Chlorpromazine "Wikipedia" relationship: has_role CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:36683 is_a: CHEBI:32876 [Term] id: CHEBI:3648 name: chlorpromazine N-oxide def: "An organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide." [] synonym: "2-chloro-10-(3'-dimethyloxidoaminopropyl)phenothiazine" RELATED [ChEBI:] synonym: "[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorpromazine N-oxide" EXACT [KEGG COMPOUND:] synonym: "C17H19ClN2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3266695 "PubMed citation" xref: KEGG COMPOUND:1672-76-0 "CAS Registry Number" xref: Beilstein:1223987 "Beilstein Registry Number" xref: CiteXplore:2327102 "PubMed citation" xref: CiteXplore:1763519 "PubMed citation" xref: ChemIDplus:1672-76-0 "CAS Registry Number" xref: Reaxys:1223987 "Reaxys Registry Number" xref: CiteXplore:13893306 "PubMed citation" xref: KEGG COMPOUND:C10966 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3647 is_a: CHEBI:35580 is_a: CHEBI:36683 is_a: CHEBI:38093 relationship: has_role CHEBI:25212 [Term] id: CHEBI:47646 name: 6-\{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine is_a: CHEBI:37947 is_a: CHEBI:37141 is_a: CHEBI:32876 [Term] id: CHEBI:47643 name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine is_a: CHEBI:37947 is_a: CHEBI:32876 is_a: CHEBI:37141 [Term] id: CHEBI:6807 name: methadone def: "A tertiary amine that has formula C21H27NO." [] synonym: "(+-)-methadone" RELATED [ChemIDplus:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "methadonum" RELATED INN [ChemIDplus:] synonym: "dl-Methadone" RELATED [NIST Chemistry WebBook:] synonym: "methadone" RELATED INN [ChemIDplus:] synonym: "6-Dimethylamino-4,4-diphenyl-3-heptanone" RELATED [NIST Chemistry WebBook:] synonym: "C21H27NO" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Methadone "Wikipedia" xref: ChEMBL:127576 "ChEMBL COMPOUND" xref: ChemIDplus:76-99-3 "CAS Registry Number" xref: Beilstein:3213669 "Beilstein Registry Number" relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 is_a: CHEBI:32876 relationship: has_functional_parent CHEBI:50139 [Term] id: CHEBI:50217 name: selegiline def: "A phenethylamine alkaloid that has formula C13H17N." [] synonym: "selegilinum" RELATED INN [ChEBI:] synonym: "selegilina" RELATED INN [ChEBI:] synonym: "selegiline" RELATED INN [ChEBI:] synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "selegiline" RELATED INN [ChEBI:] synonym: "C13H17N" RELATED FORMULA [ChEBI:] synonym: "CC(Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:104652 "ChEMBL COMPOUND" xref: Beilstein:2092580 "Beilstein Registry Number" is_a: CHEBI:38605 is_a: CHEBI:32876 relationship: is_conjugate_base_of CHEBI:51099 [Term] id: CHEBI:9086 name: (-)-selegiline def: "A selegiline that has formula C13H17N." [] synonym: "Selegiline" RELATED [KEGG COMPOUND:] synonym: "selegilinum" RELATED INN [ChemIDplus:] synonym: "EmSam" RELATED BRAND_NAME [DrugBank:] synonym: "L-Deprenalin" RELATED [DrugBank:] synonym: "selegilina" RELATED INN [ChemIDplus:] synonym: "selegiline" RELATED INN [KEGG DRUG:] synonym: "N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17N" RELATED FORMULA [ChEBI:] synonym: "C[C@H](Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03731 "KEGG DRUG" xref: ChEMBL:196021 "ChEMBL COMPOUND" xref: KEGG COMPOUND:14611-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C07245 "KEGG COMPOUND" xref: Patent:NL6605956 "Patent" xref: Patent:US4564706 "Patent" xref: ChemIDplus:14611-51-9 "CAS Registry Number" xref: DrugBank:DB01037 "DrugBank" xref: Wikipedia:Selegiline "Wikipedia" xref: Beilstein:5863318 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50350 is_a: CHEBI:50217 [Term] id: CHEBI:4653 name: dipyridamole def: "A pyrimidopyrimidine that has formula C24H40N8O4." [] synonym: "Curantyl" RELATED BRAND_NAME [DrugBank:] synonym: "Dipyridamine" RELATED [DrugBank:] synonym: "dipiridamol" RELATED BRAND_NAME [ChemIDplus:] synonym: "dipyridamolum" RELATED INN [ChemIDplus:] synonym: "2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "dipyridamole" RELATED INN [ChemIDplus:] synonym: "Cleridium 150" RELATED BRAND_NAME [DrugBank:] synonym: "Persantin" RELATED BRAND_NAME [DrugBank:] synonym: "Dypyridamol" RELATED [DrugBank:] synonym: "Dipyudamine" RELATED [DrugBank:] synonym: "Cardoxin" RELATED BRAND_NAME [ChEBI:] synonym: "C24H40N8O4" RELATED FORMULA [KEGG DRUG:] synonym: "OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZEKFCXSFNUWAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:0068373 "Beilstein Registry Number" xref: KEGG DRUG:D00302 "KEGG DRUG" xref: ChEMBL:186042 "ChEMBL COMPOUND" xref: Patent:GB807826 "Patent" xref: DrugBank:DB00975 "DrugBank" xref: ChemIDplus:58-32-2 "CAS Registry Number" xref: Wikipedia:Dipyridamole "Wikipedia" xref: Patent:US3031450 "Patent" relationship: has_role CHEBI:50444 relationship: has_role CHEBI:50445 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35620 is_a: CHEBI:26151 is_a: CHEBI:48514 is_a: CHEBI:32876 [Term] id: CHEBI:8459 name: promazine def: "A phenothiazine derivative having a 3-(dimethylaminopropyl) group at the N-10 position." [] synonym: "promazina" RELATED INN [ChemIDplus:] synonym: "Promazine" EXACT [KEGG COMPOUND:] synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "promazine" RELATED INN [ChEBI:] synonym: "N-(3-Dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:] synonym: "promazinum" RELATED INN [ChemIDplus:] synonym: "10-(3-(Dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "N-Dimethylamino-1-methylethyl thiodiphenylamine" RELATED [ChemIDplus:] synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2519886 "Patent" xref: Wikipedia:Promazine "Wikipedia" xref: DrugBank:DB00420 "DrugBank" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D08430 "KEGG DRUG" xref: ChemIDplus:58-40-2 "CAS Registry Number" xref: Beilstein:244925 "Beilstein Registry Number" xref: KEGG COMPOUND:C07379 "KEGG COMPOUND" xref: ChEMBL:116391 "ChEMBL COMPOUND" relationship: has_role CHEBI:48561 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 is_a: CHEBI:38093 relationship: has_role CHEBI:37930 is_a: CHEBI:32876 [Term] id: CHEBI:3752 name: clomiphene def: "A tertiary amine that has formula C26H28ClNO." [] synonym: "clomifene" RELATED INN [DrugBank:] synonym: "2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Clomifene" RELATED [ChemIDplus:] synonym: "2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine" RELATED [ChemIDplus:] synonym: "Clomiphene" EXACT [KEGG COMPOUND:] synonym: "2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine" RELATED [ChemIDplus:] synonym: "clomifeno" RELATED INN [ChemIDplus:] synonym: "clomifenum" RELATED INN [ChemIDplus:] synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKIRPKYJQBWNGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2302126 "Beilstein Registry Number" xref: DrugBank:DB00882 "DrugBank" xref: KEGG DRUG:D07726 "KEGG DRUG" xref: KEGG COMPOUND:911-45-5 "CAS Registry Number" xref: NIST Chemistry WebBook:911-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C06917 "KEGG COMPOUND" xref: ChemIDplus:911-45-5 "CAS Registry Number" xref: Patent:US2914563 "Patent" relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:32876 relationship: has_role CHEBI:50837 [Term] id: CHEBI:9635 name: toremifene def: "A tertiary amine that has formula C26H28ClNO." [] synonym: "2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "toremifenum" RELATED INN [ChemIDplus:] synonym: "toremifene" RELATED INN [ChemIDplus:] synonym: "toremifeno" RELATED INN [ChemIDplus:] synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00539 "DrugBank" xref: ChEMBL:595109 "ChEMBL COMPOUND" xref: ChemIDplus:89778-26-7 "CAS Registry Number" xref: Wikipedia:Toremifene "Wikipedia" xref: Patent:US4696949 "Patent" xref: KEGG COMPOUND:C08166 "KEGG COMPOUND" xref: KEGG COMPOUND:89778-26-7 "CAS Registry Number" xref: Patent:EP95875 "Patent" is_a: CHEBI:32876 relationship: has_parent_hydride CHEBI:26775 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50837 [Term] id: CHEBI:8461 name: promethazine def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety." [] synonym: "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine" RELATED [ChemIDplus:] synonym: "Promethazine" EXACT [KEGG COMPOUND:] synonym: "N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine" RELATED [ChemIDplus:] synonym: "proazamine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "10-[2-(dimethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-(2-Dimethylaminopropyl)phenothiazine" RELATED [KEGG COMPOUND:] synonym: "promethazine" RELATED INN [ChEBI:] synonym: "promethazine" RELATED INN [ChEBI:] synonym: "prometazina" RELATED INN [ChEBI:] synonym: "promethazinum" RELATED INN [ChEBI:] synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:337077 "Gmelin Registry Number" xref: Reaxys:88554 "Reaxys Registry Number" xref: KEGG COMPOUND:C07404 "KEGG COMPOUND" xref: Beilstein:88554 "Beilstein Registry Number" xref: DrugBank:DB01069 "DrugBank" xref: NIST Chemistry WebBook:60-87-7 "CAS Registry Number" xref: KEGG DRUG:D00494 "KEGG DRUG" xref: Wikipedia:Promethazine "Wikipedia" xref: Patent:US2607773 "Patent" xref: KEGG COMPOUND:60-87-7 "CAS Registry Number" xref: Patent:US2530451 "Patent" xref: ChemIDplus:60-87-7 "CAS Registry Number" xref: ChEMBL:127368 "ChEMBL COMPOUND" relationship: has_role CHEBI:37955 is_a: CHEBI:38093 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:36333 is_a: CHEBI:32876 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:50857 relationship: is_conjugate_base_of CHEBI:61214 [Term] id: CHEBI:6838 name: methotrimeprazine def: "A phenothiazine that has formula C19H24N2OS." [] synonym: "levomepromazine" RELATED INN [WHO MedNet:] synonym: "levomepromazine" RELATED INN [ChEBI:] synonym: "(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" RELATED [ChemIDplus:] synonym: "Methotrimeprazine" EXACT [KEGG COMPOUND:] synonym: "levomepromazina" RELATED INN [ChEBI:] synonym: "Levomepromazine" RELATED [KEGG COMPOUND:] synonym: "levomepromazinum" RELATED INN [ChEBI:] synonym: "(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine" RELATED [ChemIDplus:] synonym: "2-Methoxytrimeprazine" RELATED [ChemIDplus:] synonym: "C19H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60-99-1 "CAS Registry Number" xref: ChEMBL:683530 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07192 "KEGG COMPOUND" xref: Patent:US2837518 "Patent" xref: KEGG DRUG:D06474 "KEGG DRUG" xref: Beilstein:92434 "Beilstein Registry Number" xref: DrugBank:DB01403 "DrugBank" is_a: CHEBI:38093 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:35481 is_a: CHEBI:32876 [Term] id: CHEBI:3651 name: chlorprothixene def: "A thioxanthene that has formula C18H18ClNS." [] synonym: "chlorprothixenum" RELATED INN [ChEBI:] synonym: "chlorprothixene" RELATED INN [ChEBI:] synonym: "Alpha-Chlorprothixene" RELATED [DrugBank:] synonym: "Chlothixen" RELATED [DrugBank:] synonym: "chlorprothixene" RELATED INN [ChEBI:] synonym: "Chlorprotixine" RELATED [DrugBank:] synonym: "clorprotixeno" RELATED INN [ChEBI:] synonym: "3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorprothixene" EXACT [KEGG COMPOUND:] synonym: "Chlorprotixene" RELATED [DrugBank:] synonym: "Chlorprotixen" RELATED [DrugBank:] synonym: "Chlorprothixine" RELATED [DrugBank:] synonym: "Chlorprothixen" RELATED [DrugBank:] synonym: "C18H18ClNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01239 "DrugBank" xref: KEGG DRUG:D00790 "KEGG DRUG" xref: KEGG COMPOUND:C07953 "KEGG COMPOUND" xref: Beilstein:89898 "Beilstein Registry Number" xref: Patent:US3046283 "Patent" xref: ChemIDplus:113-59-7 "CAS Registry Number" xref: Patent:GB829763 "Patent" is_a: CHEBI:32876 is_a: CHEBI:50930 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:48561 [Term] id: CHEBI:50931 name: (Z)-chlorprothixene def: "An organochlorine compound that has formula C18H18ClNS." [] synonym: "Chlorprothixenum" RELATED INN [ChEBI:] synonym: "cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "Clorprotixeno" RELATED INN [ChEBI:] synonym: "(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorprothixene" RELATED [ChemIDplus:] synonym: "(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "C18H18ClNS" RELATED FORMULA [ChemIDplus:] synonym: "[H]\\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-AUWJEWJLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01239 "DrugBank" xref: Wikipedia:Chlorprothixene "Wikipedia" xref: Beilstein:9208755 "Beilstein Registry Number" xref: ChEMBL:180209 "ChEMBL COMPOUND" xref: ChemIDplus:113-59-7 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:50932 relationship: has_functional_parent CHEBI:3651 is_a: CHEBI:36683 [Term] id: CHEBI:9711 name: triflupromazine def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position." [] synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "triflupromazina" RELATED INN [ChEBI:] synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:] synonym: "triflupromazinum" RELATED INN [ChEBI:] synonym: "2-(Trifluoromethyl)promazine" RELATED [ChemIDplus:] synonym: "triflupromazine" RELATED INN [ChEBI:] synonym: "C18H19F3N2S" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCGXQMFQXDFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:335308 "Beilstein Registry Number" xref: ChemIDplus:146-54-3 "CAS Registry Number" xref: Wikipedia:Triflupromazine "Wikipedia" xref: CiteXplore:1650428 "PubMed citation" xref: Patent:GB813861 "Patent" xref: DrugBank:DB00508 "DrugBank" xref: ChEMBL:116584 "ChEMBL COMPOUND" xref: KEGG DRUG:D00390 "KEGG DRUG" is_a: CHEBI:32876 is_a: CHEBI:38093 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35476 [Term] id: CHEBI:8888 name: ropinirole def: "An indolone that has formula C16H24N2O." [] synonym: "ropinirolum" RELATED INN [WHO MedNet:] synonym: "ropinirole" RELATED INN [ChemIDplus:] synonym: "ropinirole" RELATED INN [WHO MedNet:] synonym: "4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ropinirol" RELATED INN [WHO MedNet:] synonym: "Ropinirole" EXACT [KEGG COMPOUND:] synonym: "C16H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN(CCC)CCc1cccc2NC(=O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Ropinirole "Wikipedia" xref: Patent:US4452808 "Patent" xref: Beilstein:6062222 "Beilstein Registry Number" xref: KEGG COMPOUND:C07564 "KEGG COMPOUND" xref: ChemIDplus:91374-21-9 "CAS Registry Number" xref: DrugBank:DB00268 "DrugBank" xref: ChEMBL:119316 "ChEMBL COMPOUND" is_a: CHEBI:24829 is_a: CHEBI:32876 relationship: has_role CHEBI:51065 [Term] id: CHEBI:4657 name: disopyramide def: "A pyridine that has formula C21H29N3O." [] synonym: "gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide" RELATED [ChemIDplus:] synonym: "disopyramide" RELATED INN [ChemIDplus:] synonym: "disopiramida" RELATED INN [ChemIDplus:] synonym: "disopyramidum" RELATED INN [ChemIDplus:] synonym: "alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide" RELATED [ChemIDplus:] synonym: "4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H29N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:BE617730 "Patent" xref: KEGG DRUG:D00303 "KEGG DRUG" xref: DrugBank:DB00280 "DrugBank" xref: Wikipedia:Disopyramide "Wikipedia" xref: Beilstein:492056 "Beilstein Registry Number" xref: Patent:US3225054 "Patent" xref: ChEMBL:111143 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06965 "KEGG COMPOUND" xref: ChemIDplus:3737-09-5 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_role CHEBI:38070 is_a: CHEBI:26421 is_a: CHEBI:32876 [Term] id: CHEBI:9943 name: venlafaxine def: "A cyclohexanol that has formula C17H27NO2." [] synonym: "venlafaxine" RELATED INN [ChemIDplus:] synonym: "venlafaxina" RELATED INN [WHO MedNet:] synonym: "venlafaxine" RELATED INN [WHO MedNet:] synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Elafax" RELATED [ChemIDplus:] synonym: "venlafaxinum" RELATED INN [WHO MedNet:] synonym: "Venlafaxine" EXACT [KEGG COMPOUND:] synonym: "C17H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07187 "KEGG COMPOUND" xref: Beilstein:4234848 "Beilstein Registry Number" xref: KEGG COMPOUND:93413-69-5 "CAS Registry Number" xref: ChemIDplus:93413-69-5 "CAS Registry Number" xref: Wikipedia:Venlafaxine "Wikipedia" xref: ChEMBL:127278 "ChEMBL COMPOUND" xref: DrugBank:DB00285 "DrugBank" is_a: CHEBI:23480 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:51039 is_a: CHEBI:32876 is_a: CHEBI:26878 [Term] id: CHEBI:8497 name: propoxyphene def: "A propanoate ester that has formula C22H29NO2." [] synonym: "1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)OC(Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-ZZWBGTBQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2167828 "Beilstein Registry Number" xref: DrugBank:DB00647 "DrugBank" xref: Patent:US2728779 "Patent" xref: ChEMBL:775741 "ChEMBL COMPOUND" is_a: CHEBI:32876 is_a: CHEBI:36243 [Term] id: CHEBI:51173 name: dextropropoxyphene def: "A propoxyphene that has formula C22H29NO2." [] synonym: "Dextroproxifeno" RELATED [ChemIDplus:] synonym: "d-Propoxyphene" RELATED [ChemIDplus:] synonym: "dextropropoxifeno" RELATED INN [WHO MedNet:] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextropropoxyphen" RELATED [ChemIDplus:] synonym: "dextropropoxyphene" RELATED INN [WHO MedNet:] synonym: "(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:] synonym: "Destropropossifene" RELATED [ChemIDplus:] synonym: "alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat" RELATED [ChemIDplus:] synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane" RELATED [ChemIDplus:] synonym: "dextropropoxyphene" RELATED INN [ChemIDplus:] synonym: "dextropropoxyphenum" RELATED INN [WHO MedNet:] synonym: "(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane" RELATED [ChemIDplus:] synonym: "alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester" RELATED [ChemIDplus:] synonym: "C22H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-GCJKJVERSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:785193 "ChEMBL COMPOUND" xref: KEGG DRUG:D07809 "KEGG DRUG" xref: DrugBank:DB00647 "DrugBank" xref: ChemIDplus:469-62-5 "CAS Registry Number" xref: Beilstein:5605276 "Beilstein Registry Number" xref: Beilstein:3219810 "Beilstein Registry Number" xref: Wikipedia:Propoxyphene "Wikipedia" relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 is_a: CHEBI:8497 relationship: is_enantiomer_of CHEBI:51174 [Term] id: CHEBI:51174 name: levopropoxyphene def: "A propoxyphene that has formula C22H29NO2." [] synonym: "(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:] synonym: "l-Propoxyphene" RELATED [ChemIDplus:] synonym: "(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane" RELATED [ChemIDplus:] synonym: "levopropoxyphenum" RELATED INN [WHO MedNet:] synonym: "(-)-Propoxyphene" RELATED [ChemIDplus:] synonym: "levopropoxyphene" RELATED INN [WHO MedNet:] synonym: "levopropoxyphene" RELATED INN [WHO MedNet:] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Levopropossifene" RELATED [ChemIDplus:] synonym: "levopropoxifeno" RELATED INN [WHO MedNet:] synonym: "C22H29NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-XMSQKQJNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3219811 "Beilstein Registry Number" xref: ChEMBL:775267 "ChEMBL COMPOUND" xref: ChemIDplus:2338-37-6 "CAS Registry Number" is_a: CHEBI:8497 relationship: has_role CHEBI:51177 relationship: is_enantiomer_of CHEBI:51173 [Term] id: CHEBI:9622 name: tolterodine def: "A tertiary amine that has formula C22H31NO." [] synonym: "tolterodine" RELATED INN [WHO MedNet:] synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tolterodine" EXACT [KEGG COMPOUND:] synonym: "tolterodinum" RELATED INN [WHO MedNet:] synonym: "tolterodine" RELATED INN [WHO MedNet:] synonym: "tolterodina" RELATED INN [WHO MedNet:] synonym: "(+)-Tolterodine" RELATED [ChemIDplus:] synonym: "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol" RELATED [ChemIDplus:] synonym: "C22H31NO" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8070733 "Beilstein Registry Number" xref: Patent:US5382600 "Patent" xref: DrugBank:DB01036 "DrugBank" xref: KEGG COMPOUND:C07750 "KEGG COMPOUND" xref: Wikipedia:Tolterodine "Wikipedia" xref: Patent:EP325571 "Patent" xref: ChemIDplus:124937-51-5 "CAS Registry Number" xref: KEGG DRUG:D00646 "KEGG DRUG" xref: ChEMBL:421964 "ChEMBL COMPOUND" is_a: CHEBI:32876 relationship: has_functional_parent CHEBI:17847 relationship: has_role CHEBI:48876 [Term] id: CHEBI:7856 name: oxybutynin def: "An acetate ester that has formula C22H31NO3." [] synonym: "Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:] synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester" RELATED [ChemIDplus:] synonym: "Oxybutynin" EXACT [KEGG COMPOUND:] synonym: "oxibutinina" RELATED INN [WHO MedNet:] synonym: "4-Diethylamino-2-butinyl alpha-cyclohexylmandelat" RELATED [ChemIDplus:] synonym: "oxybutynine" RELATED INN [WHO MedNet:] synonym: "4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate" RELATED [ChemIDplus:] synonym: "oxybutynin" RELATED INN [WHO MedNet:] synonym: "oxybutyninum" RELATED INN [WHO MedNet:] synonym: "Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:] synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H31NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:329058 "ChEMBL COMPOUND" xref: Wikipedia:Oxybutynin "Wikipedia" xref: Patent:GB940540 "Patent" xref: KEGG DRUG:D00465 "KEGG DRUG" xref: Beilstein:2707356 "Beilstein Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: ChemIDplus:5633-20-5 "CAS Registry Number" xref: KEGG COMPOUND:C07360 "KEGG COMPOUND" is_a: CHEBI:32876 is_a: CHEBI:47622 relationship: has_role CHEBI:48876 is_a: CHEBI:26878 [Term] id: CHEBI:51329 name: esoxybutynin def: "An oxybutynin that has formula C22H31NO3." [] synonym: "esoxibutinina" RELATED INN [WHO MedNet:] synonym: "esoxybutynin" RELATED INN [WHO MedNet:] synonym: "esoxybutyninum" RELATED INN [WHO MedNet:] synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "esoxybutynine" RELATED INN [WHO MedNet:] synonym: "C22H31NO3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIQVNETUBQGFHX-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119618-22-3 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: ChEMBL:408571 "ChEMBL COMPOUND" is_a: CHEBI:7856 [Term] id: CHEBI:51380 name: doxylamine def: "A pyridine that has formula C17H22N2O." [] synonym: "Doxilminio" RELATED [ChemIDplus:] synonym: "doxylaminum" RELATED INN [WHO MedNet:] synonym: "doxylamine" RELATED INN [KEGG DRUG:] synonym: "doxylamine" RELATED INN [WHO MedNet:] synonym: "N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dossilamina" RELATED [ChemIDplus:] synonym: "doxilamina" RELATED INN [WHO MedNet:] synonym: "2-Dimethylaminoethoxyphenylmethyl-2-picoline" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine" RELATED [ChemIDplus:] synonym: "2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine" RELATED [ChemIDplus:] synonym: "Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether" RELATED [ChemIDplus:] synonym: "C17H22N2O" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCOC(C)(c1ccccc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFDWZZGGLSKEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07878 "KEGG DRUG" xref: Wikipedia:Doxylamine "Wikipedia" xref: ChemIDplus:469-21-6 "CAS Registry Number" xref: Beilstein:230379 "Beilstein Registry Number" xref: ChEMBL:211498 "ChEMBL COMPOUND" xref: DrugBank:DB00366 "DrugBank" is_a: CHEBI:26421 is_a: CHEBI:32876 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48873 [Term] id: CHEBI:51467 name: PicoGreen def: "PicoGreen is a fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I." [] synonym: "2-[N-bis-(3-dimethylaminopropyl)-amino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:] synonym: "2-{[2-{bis[3-(dimethylamino)propyl]amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{bis[3-(dimethylamino)propyl]amino}-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H42N5S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=C(N(CCCN(C)C)CCCN(C)C)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYFVNVRFVHJEIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:177571-06-1 "CAS Registry Number" is_a: CHEBI:32876 is_a: CHEBI:26513 is_a: CHEBI:37947 relationship: has_role CHEBI:51121 is_a: CHEBI:37960 [Term] id: CHEBI:3061 name: bepridil def: "A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl." [] synonym: "Bepridil" EXACT [KEGG COMPOUND:] synonym: "Bepadin" RELATED [DrugBank:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06847 "KEGG COMPOUND" xref: DrugBank:DB01244 "DrugBank" xref: ChEMBL:212651 "ChEMBL COMPOUND" xref: KEGG COMPOUND:64706-54-3 "CAS Registry Number" xref: Wikipedia:Bepridil "Wikipedia" xref: ChemIDplus:64706-54-3 "CAS Registry Number" xref: Beilstein:5993674 "Beilstein Registry Number" is_a: CHEBI:32876 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38215 is_a: CHEBI:38260 [Term] id: CHEBI:5050 name: fexofenadine def: "A piperidine-based anti-histamine compound." [] synonym: "Carboxyterfenadine" RELATED [ChemIDplus:] synonym: "Fexofenadine" EXACT [KEGG COMPOUND:] synonym: "Terfenadine carboxylate" RELATED [ChemIDplus:] synonym: "Terfenadine acid metabolite" RELATED [ChemIDplus:] synonym: "Terfenadine-COOH" RELATED [ChemIDplus:] synonym: "4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid" RELATED [KEGG COMPOUND:] synonym: "C32H39NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83799-24-0 "CAS Registry Number" xref: DrugBank:DB00950 "DrugBank" xref: KEGG COMPOUND:83799-24-0 "CAS Registry Number" xref: Wikipedia:Fexofenadine "Wikipedia" xref: Beilstein:6832242 "Beilstein Registry Number" xref: ChEMBL:181683 "ChEMBL COMPOUND" xref: Patent:US4254129 "Patent" xref: KEGG COMPOUND:C06999 "KEGG COMPOUND" xref: Patent:DE3007498 "Patent" relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:26151 relationship: has_role CHEBI:37955 is_a: CHEBI:32876 [Term] id: CHEBI:48723 name: (-)-lobeline alt_id: CHEBI:43901 alt_id: CHEBI:6509 def: "An optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position." [] synonym: "2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone" RELATED [ChemIDplus:] synonym: "Inflatine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lobnico" RELATED [NIST Chemistry WebBook:] synonym: "8,10-Diphenyllobelionol" RELATED [ChemIDplus:] synonym: "Lobelin" RELATED [ChemIDplus:] synonym: "Lobelinum" RELATED INN [ChemIDplus:] synonym: "2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone" RELATED [ChemIDplus:] synonym: "Lobelina" RELATED INN [ChemIDplus:] synonym: "alpha-Lobeline" RELATED [NIST Chemistry WebBook:] synonym: "2-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" RELATED [PDBeChem:] synonym: "LOBELINE" RELATED [PDBeChem:] synonym: "Lobeline" RELATED [KEGG COMPOUND:] synonym: "(-)-Lobeline" EXACT [KEGG COMPOUND:] synonym: "C22H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYUKLILVYORSK-HBMCJLEFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91532 "Beilstein Registry Number" xref: ChemIDplus:90-69-7 "CAS Registry Number" xref: KEGG DRUG:D02364 "KEGG DRUG" xref: ChEMBL:302259 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:90-69-7 "CAS Registry Number" xref: PDBeChem:LOB "PDBeChem" xref: KEGG COMPOUND:90-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C07475 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:32876 is_a: CHEBI:17087 relationship: has_role CHEBI:47958 [Term] id: CHEBI:4850 name: eschscholtzidine def: "A heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group." [] synonym: "(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine" RELATED [KEGG COMPOUND:] synonym: "(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "Eschscholtzidine" EXACT [KEGG COMPOUND:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTZIQRTXKBDFKM-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09426 "KEGG COMPOUND" xref: Beilstein:6614737 "Beilstein Registry Number" xref: KEGG COMPOUND:6451-67-8 "CAS Registry Number" xref: ChemIDplus:6451-67-8 "CAS Registry Number" xref: ChEMBL:1144766 "ChEMBL COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:32876 is_a: CHEBI:38164 [Term] id: CHEBI:9948 name: verapamil def: "An L-type calcium channel blocker of the phenylalkylamine class." [] synonym: "verapamilo" RELATED INN [ChemIDplus:] synonym: "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Verapamil" EXACT [KEGG COMPOUND:] synonym: "verapamilum" RELATED INN [ChemIDplus:] synonym: "verapamil" RELATED INN [ChemIDplus:] synonym: "C27H38N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07188 "KEGG COMPOUND" xref: ChemIDplus:52-53-9 "CAS Registry Number" xref: Beilstein:2825000 "Beilstein Registry Number" xref: ChEMBL:101219 "ChEMBL COMPOUND" xref: KEGG COMPOUND:52-53-9 "CAS Registry Number" xref: DrugBank:DB00661 "DrugBank" xref: KEGG DRUG:D02356 "KEGG DRUG" is_a: CHEBI:32876 relationship: has_role CHEBI:38215 is_a: CHEBI:23424 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35620 [Term] id: CHEBI:156095 name: lumefantrine def: "Lumefantrine is an antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol" RELATED [ChEMBL:] synonym: "(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol" RELATED [ChemIDplus:] synonym: "2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol" RELATED [ChEMBL:] synonym: "Lumefantrine" RELATED INN [KEGG DRUG:] synonym: "Benflumetol" RELATED [ChemIDplus:] synonym: "dl-Benflumelol" RELATED [ChemIDplus:] synonym: "C30H32Cl3NO" RELATED FORMULA [ChEBI:] synonym: "CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=DYLGFOYVTXJFJP-MYYYXRDXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8811003 "Beilstein Registry Number" xref: ChEMBL:12798326 "PubMed citation" xref: ChEMBL:12565929 "PubMed citation" xref: ChemIDplus:82186-77-4 "CAS Registry Number" xref: Wikipedia:Lumefantrine "Wikipedia" xref: KEGG DRUG:82186-77-4 "CAS Registry Number" xref: ChEMBL:12699750 "PubMed citation" xref: KEGG DRUG:D03821 "KEGG DRUG" is_a: CHEBI:36683 is_a: CHEBI:32876 relationship: has_role CHEBI:38068 [Term] id: CHEBI:271436 name: N,N-dimethylethanolamine def: "An ethanolamine compound having two N-methyl substituents." [] synonym: "DMAE" RELATED [ChemIDplus:] synonym: "Dimethylmonoethanolamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Norcholine" RELATED [ChemIDplus:] synonym: "beta-Dimethylaminoethyl alcohol" RELATED [ChemIDplus:] synonym: "Dimethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Dimethylamino)-1-ethanol" RELATED [ChemIDplus:] synonym: "DMEA" RELATED [ChEBI:] synonym: "Dimethylaminoaethanol" RELATED [ChemIDplus:] synonym: "2-(N,N-Dimethylamino)ethanol" RELATED [ChemIDplus:] synonym: "Deanol" RELATED [ChemIDplus:] synonym: "N-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "beta-Hydroxyethyldimethylamine" RELATED [ChemIDplus:] synonym: "Dimethylaethanolamin" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:] synonym: "2-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "Dimethyl(hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-2-aminoethanol" RELATED [ChemIDplus:] synonym: "N,N-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "Propamine A" RELATED [ChemIDplus:] synonym: "Dimethylethanolamine" RELATED [ChemIDplus:] synonym: "N,N-dimethylethanolamine" EXACT [ChEBI:] synonym: "N,N-Dimethyl-2-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylethanolamine" EXACT [ChemIDplus:] synonym: "C4H11NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJHVSXFDXPFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-01-0 "CAS Registry Number" xref: Beilstein:1209235 "Beilstein Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:32876 is_a: CHEBI:23981 [Term] id: CHEBI:4024 name: cyclopentolate def: "The ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." [] synonym: "cyclopentolate" RELATED INN [ChemIDplus:] synonym: "1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "(+-)-cyclopentolate" RELATED [ChEBI:] synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate" RELATED [ChemIDplus:] synonym: "alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [ChEBI:] synonym: "cyclopentolatum" RELATED INN [ChemIDplus:] synonym: "2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate" RELATED [ChEBI:] synonym: "Cyclopentolate" EXACT [KEGG COMPOUND:] synonym: "ciclopentolato" RELATED INN [ChemIDplus:] synonym: "beta-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [NIST Chemistry WebBook:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:512-15-2 "CAS Registry Number" xref: KEGG COMPOUND:512-15-2 "CAS Registry Number" xref: NIST Chemistry WebBook:512-15-2 "CAS Registry Number" xref: DrugBank:DB00979 "DrugBank" xref: Patent:US2554511 "Patent" xref: Beilstein:2147087 "Beilstein Registry Number" xref: KEGG DRUG:D07759 "KEGG DRUG" xref: KEGG COMPOUND:C06932 "KEGG COMPOUND" xref: ChEMBL:775289 "ChEMBL COMPOUND" is_a: CHEBI:33308 is_a: CHEBI:50996 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:33295 is_a: CHEBI:26878 relationship: has_functional_parent CHEBI:59684 relationship: has_functional_parent CHEBI:271436 [Term] id: CHEBI:59688 name: (R)-cyclopentolate def: "The (R)-enantiomer of cyclopentolate." [] synonym: "ciclopentolato" RELATED INN [ChEBI:] synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentolatum" RELATED INN [ChEBI:] synonym: "cyclopentolate" RELATED INN [ChEBI:] synonym: "C17H25NO3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4024 relationship: is_enantiomer_of CHEBI:59689 [Term] id: CHEBI:59689 name: (S)-cyclopentolate def: "The (S)-enantiomer of cyclopentolate." [] synonym: "ciclopentolato" RELATED INN [ChEBI:] synonym: "cyclopentolatum" RELATED INN [ChEBI:] synonym: "cyclopentolate" RELATED INN [ChEBI:] synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" xref: ChEMBL:1058302 "ChEMBL COMPOUND" is_a: CHEBI:4024 relationship: is_enantiomer_of CHEBI:59688 [Term] id: CHEBI:53770 name: aceprometazine def: "A phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position." [] synonym: "Acepromethazine" RELATED [ChemIDplus:] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone" RELATED [ChEBI:] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13461-01-3 "CAS Registry Number" xref: Beilstein:38528 "Beilstein Registry Number" xref: DrugBank:13461-01-3 "CAS Registry Number" xref: ChemIDplus:13461-01-3 "CAS Registry Number" xref: DrugBank:DB01615 "DrugBank" is_a: CHEBI:38093 is_a: CHEBI:32876 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:37956 [Term] id: CHEBI:53771 name: (R)-aceprometazine def: "The (R)-enantiomer of aceprometazine." [] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "1-{10-[(2R)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01615 "DrugBank" is_a: CHEBI:53770 relationship: is_enantiomer_of CHEBI:53772 [Term] id: CHEBI:53772 name: (S)-aceprometazine def: "The (S)-enantiomer of aceprometazine." [] synonym: "1-{10-[(2S)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01615 "DrugBank" is_a: CHEBI:53770 relationship: is_enantiomer_of CHEBI:53771 [Term] id: CHEBI:520985 name: almotriptan def: "An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position." [] synonym: "almotriptan" RELATED INN [ChemIDplus:] synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:154323-57-6 "CAS Registry Number" xref: Beilstein:8789271 "Beilstein Registry Number" xref: ChEMBL:17870541 "PubMed citation" xref: KEGG DRUG:D02824 "KEGG DRUG" xref: Patent:WO942460 "Patent" xref: Patent:US5565447 "Patent" xref: ChemIDplus:154323-57-6 "CAS Registry Number" xref: Wikipedia:Almotriptan "Wikipedia" xref: DrugBank:DB00918 "DrugBank" is_a: CHEBI:24828 is_a: CHEBI:35358 is_a: CHEBI:32876 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50514 [Term] id: CHEBI:518413 name: alverine def: "A tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome." [] synonym: "Di(phenylpropyl)ethylamine" RELATED [DrugBank:] synonym: "Phenopropamine" RELATED [DrugBank:] synonym: "Phenpropamine" RELATED [DrugBank:] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(gamma-phenylpropyl)ethylamine" RELATED [DrugBank:] synonym: "alverine" RELATED INN [KEGG DRUG:] synonym: "alverina" RELATED INN [DrugBank:] synonym: "N,N-Bis(3-phenylpropyl)ethylamine" RELATED [ChemIDplus:] synonym: "N-Ethyl-3,3'-diphenyldipropylamine" RELATED [DrugBank:] synonym: "alverinum" RELATED INN [DrugBank:] synonym: "N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Ethyl-N-(3-phenylpropyl)benzenepropanamine" RELATED [DrugBank:] synonym: "C20H27N" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2856783 "Beilstein Registry Number" xref: NIST Chemistry WebBook:150-59-4 "CAS Registry Number" xref: KEGG DRUG:D07440 "KEGG DRUG" xref: KEGG DRUG:150-59-4 "CAS Registry Number" xref: DrugBank:DB01616 "DrugBank" xref: ChemIDplus:150-59-4 "CAS Registry Number" is_a: CHEBI:32876 relationship: has_role CHEBI:53784 relationship: is_conjugate_base_of CHEBI:64320 [Term] id: CHEBI:160246 name: aminophenazone def: "A pyrazol-2-one with analgesic, anti-inflammatory, and antipyretic properties." [] synonym: "4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone" RELATED [ChemIDplus:] synonym: "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone" RELATED [NIST Chemistry WebBook:] synonym: "4-Dimethylaminoantipyrine" RELATED [KEGG COMPOUND:] synonym: "4-(Dimethylamino)antipyrine" RELATED [ChemIDplus:] synonym: "4-Dimethylaminophenazone" RELATED [ChemIDplus:] synonym: "Dimethylaminoazophene" RELATED [ChemIDplus:] synonym: "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one" RELATED [ChemIDplus:] synonym: "Aminofenazone" RELATED [ChemIDplus:] synonym: "Dimethylaminoantipyrine" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylaminophenazon" RELATED [ChemIDplus:] synonym: "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "aminophenazonum" RELATED INN [ChemIDplus:] synonym: "Aminopyrine" RELATED [KEGG DRUG:] synonym: "aminophenazone" RELATED INN [KEGG DRUG:] synonym: "Dipyrine" RELATED [DrugBank:] synonym: "Dimethylaminophenyldimethylpyrazolone" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "Dimethylaminophenazone" RELATED [ChemIDplus:] synonym: "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone" RELATED [ChemIDplus:] synonym: "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole" RELATED [ChemIDplus:] synonym: "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "aminofenazona" RELATED INN [ChemIDplus:] synonym: "Aminophenazon" RELATED [ChEBI:] synonym: "(Dimethylamino)phenazone" RELATED [NIST Chemistry WebBook:] synonym: "C13H17N3O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:58-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C07539 "KEGG COMPOUND" xref: DrugBank:DB01424 "DrugBank" xref: NIST Chemistry WebBook:58-15-1 "CAS Registry Number" xref: Gmelin:103164 "Gmelin Registry Number" xref: KEGG COMPOUND:58-15-1 "CAS Registry Number" xref: DrugBank:58-15-1 "CAS Registry Number" xref: Beilstein:222626 "Beilstein Registry Number" xref: KEGG DRUG:D00556 "KEGG DRUG" xref: ChemIDplus:58-15-1 "CAS Registry Number" is_a: CHEBI:26410 is_a: CHEBI:32876 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 [Term] id: CHEBI:503442 name: gallamine def: "A nondepolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group." [] synonym: "2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine" RELATED [ChEMBL:] synonym: "2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)" RELATED [ChemIDplus:] synonym: "Gallamonum" RELATED [ChemIDplus:] synonym: "2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H45N3O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ICLWTJIMXVISSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:153-76-4 "CAS Registry Number" xref: Beilstein:1893976 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:32876 relationship: has_role CHEBI:51371 [Term] id: CHEBI:2946 name: azatadine def: "A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position." [] synonym: "azatadinum" RELATED INN [DrugBank:] synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" RELATED [ChemIDplus:] synonym: "11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "azatadine" RELATED INN [KEGG DRUG:] synonym: "azatadina" RELATED INN [DrugBank:] synonym: "C20H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07774 "KEGG COMPOUND" xref: KEGG DRUG:D07482 "KEGG DRUG" xref: DrugBank:DB00719 "DrugBank" xref: DrugBank:3964-81-6 "CAS Registry Number" xref: KEGG COMPOUND:3964-81-6 "CAS Registry Number" xref: ChemIDplus:3964-81-6 "CAS Registry Number" xref: Beilstein:889600 "Beilstein Registry Number" xref: Patent:BE647043 "Patent" xref: Wikipedia:Azatadine "Wikipedia" xref: KEGG DRUG:3964-81-6 "CAS Registry Number" xref: NIST Chemistry WebBook:3964-81-6 "CAS Registry Number" xref: ChEMBL:189672 "ChEMBL COMPOUND" xref: Patent:US3326924 "Patent" is_a: CHEBI:48593 is_a: CHEBI:32876 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:2950 name: azelastine def: "A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position." [] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "azelastine" RELATED INN [KEGG DRUG:] synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone" RELATED [ChemIDplus:] synonym: "C22H24ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07483 "KEGG DRUG" xref: KEGG DRUG:58581-89-8 "CAS Registry Number" xref: Beilstein:900747 "Beilstein Registry Number" xref: Patent:BE778269 "Patent" xref: KEGG COMPOUND:C07768 "KEGG COMPOUND" xref: KEGG COMPOUND:58581-89-8 "CAS Registry Number" xref: DrugBank:DB00972 "DrugBank" xref: Wikipedia:Azelastine "Wikipedia" xref: DrugBank:58581-89-8 "CAS Registry Number" xref: ChemIDplus:58581-89-8 "CAS Registry Number" xref: Patent:US3813384 "Patent" xref: ChEMBL:127309 "ChEMBL COMPOUND" is_a: CHEBI:38768 is_a: CHEBI:36683 is_a: CHEBI:32876 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:64964 [Term] id: CHEBI:55362 name: (R)-azelastine def: "The (R)-enantiomer of azelastine." [] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "4-(4-chlorobenzyl)-2-[(4R)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:] synonym: "CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-GOSISDBHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00972 "DrugBank" is_a: CHEBI:2950 relationship: is_enantiomer_of CHEBI:55363 [Term] id: CHEBI:55363 name: (S)-azelastine def: "The (S)-enantiomer of azelastine." [] synonym: "4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:] synonym: "CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00972 "DrugBank" is_a: CHEBI:2950 relationship: is_enantiomer_of CHEBI:55362 [Term] id: CHEBI:59022 name: N,N-dimethylcyclohexylamine def: "A tertiary amine consisting of cyclohexane having a dimethylamino substituent." [] synonym: "N,N-Dimethylcyclohexanamine" RELATED [ChemIDplus:] synonym: "N-Cyclohexyldimethylamine" RELATED [ChemIDplus:] synonym: "Dimethylcyclohexylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-N-cyclohexylamine" RELATED [ChemIDplus:] synonym: "Cyclohexyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(Dimethylamino)cyclohexane" RELATED [ChemIDplus:] synonym: "N,N-dimethylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethylaminocyclohexane" RELATED [ChemIDplus:] synonym: "C8H17N" RELATED FORMULA [ChEBI:] synonym: "CN(C)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SVYKKECYCPFKGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:98-94-2 "CAS Registry Number" xref: NIST Chemistry WebBook:98-94-2 "CAS Registry Number" xref: Gmelin:278972 "Gmelin Registry Number" xref: Beilstein:1919922 "Beilstein Registry Number" is_a: CHEBI:32876 [Term] id: CHEBI:59023 name: N,N-dimethylbutylamine def: "A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position." [] synonym: "Butyldimethylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-1-butanamine" RELATED [ChemIDplus:] synonym: "Dimethylbutylamine" RELATED [ChemIDplus:] synonym: "N,N-dimethylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyl-n-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-n-Butyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "n-C4H9N(CH3)2" RELATED [NIST Chemistry WebBook:] synonym: "C6H15N" RELATED FORMULA [ChEBI:] synonym: "CCCCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJEQZVQFEPKLOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1731308 "Beilstein Registry Number" xref: ChemIDplus:927-62-8 "CAS Registry Number" xref: Gmelin:600913 "Gmelin Registry Number" xref: NIST Chemistry WebBook:927-62-8 "CAS Registry Number" is_a: CHEBI:32876 [Term] id: CHEBI:190941 name: N-methyl-1,2,3,4-tetrahydroquinoline def: "A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent." [] synonym: "1,2,3,4-Tetrahydro-1-methylquinoline" RELATED [ChemIDplus:] synonym: "1-methyl-1,2,3,4-tetrahydroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N" RELATED FORMULA [ChEBI:] synonym: "CN1CCCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YVBSECQAHGIWNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27436 "Gmelin Registry Number" xref: Beilstein:123890 "Beilstein Registry Number" xref: ChemIDplus:491-34-9 "CAS Registry Number" is_a: CHEBI:26513 is_a: CHEBI:32876 [Term] id: CHEBI:28193 name: lupanine alt_id: CHEBI:6569 alt_id: CHEBI:545432 alt_id: CHEBI:25081 def: "The lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids." [] synonym: "(+)-2-oxosparteine" RELATED [ChEBI:] synonym: "d-lupanine" RELATED [ChEBI:] synonym: "(7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol[1,2-a:1',2'-e][1,5]diazocin-11-one" RELATED [ChEBI:] synonym: "spartein-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxosparteine" RELATED [ChemIDplus:] synonym: "(+)-Lupanine" RELATED [KEGG COMPOUND:] synonym: "Lupanine" EXACT [KEGG COMPOUND:] synonym: "lupanine" EXACT [ChEMBL:] synonym: "C15H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYIJIIVLEOETIQ-XDQVBPFNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11045450 "PubMed citation" xref: CiteXplore:7810174 "PubMed citation" xref: CiteXplore:20580181 "PubMed citation" xref: Reaxys:86318 "Reaxys Registry Number" xref: CiteXplore:11714325 "PubMed citation" xref: CiteXplore:19467626 "PubMed citation" xref: CiteXplore:930514 "PubMed citation" xref: NIST Chemistry WebBook:550-90-3 "CAS Registry Number" xref: ChemIDplus:550-90-3 "CAS Registry Number" xref: CiteXplore:17269069 "PubMed citation" xref: CiteXplore:17402058 "PubMed citation" xref: CiteXplore:9751462 "PubMed citation" xref: MetaCyc:CPD-8917 "MetaCyc" xref: Beilstein:86318 "Beilstein Registry Number" xref: KEGG COMPOUND:C10772 "KEGG COMPOUND" xref: KEGG COMPOUND:550-90-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28827 is_a: CHEBI:26515 relationship: has_part CHEBI:52910 is_a: CHEBI:32876 relationship: is_conjugate_base_of CHEBI:64261 [Term] id: CHEBI:18328 name: 13-hydroxylupanine alt_id: CHEBI:19148 alt_id: CHEBI:11321 alt_id: CHEBI:751 def: "An organic heterotetracyclic compound that has formula C15H24N2O2." [] synonym: "(2S,7R,7aR,14R,14aR)-2-hydroxydodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "13alpha-hydroxyspartein-2-one" RELATED [ChEBI:] synonym: "13-Hydroxylupinine" RELATED [KEGG COMPOUND:] synonym: "13-Hydroxylupanine" EXACT [KEGG COMPOUND:] synonym: "(+)-13alpha-Hydroxylupanine" RELATED [KEGG COMPOUND:] synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15358-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C02621 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28193 relationship: is_conjugate_base_of CHEBI:58446 is_a: CHEBI:38163 [Term] id: CHEBI:18360 name: 13-(2-methylcrotonoyloxy)lupanine alt_id: CHEBI:749 alt_id: CHEBI:19146 alt_id: CHEBI:11318 def: "An organic heterotetracyclic compound that has formula C20H30N2O3." [] synonym: "(2S,7R,7aR,14R,14aR)-11-oxododecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxospartein-13beta-yl 2-methylcrotonate" RELATED [ChEBI:] synonym: "13-(2-Methylcrotonoyl)oxylupinine" RELATED [KEGG COMPOUND:] synonym: "(+)-13alpha-Tigloyloxylupanine" RELATED [KEGG COMPOUND:] synonym: "13-(2-Methylcrotonoyl)oxylupanine" RELATED [KEGG COMPOUND:] synonym: "C20H30N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28193 relationship: is_conjugate_base_of CHEBI:58460 is_a: CHEBI:38163 [Term] id: CHEBI:64287 name: 17-hydroxylupanine def: "A quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17." [] synonym: "17-hydroxyspartein-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/t10-,11+,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCORZQTZVFOPGT-IZADBBIGSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13928 "MetaCyc" xref: CiteXplore:5945524 "PubMed citation" xref: Reaxys:5959682 "Reaxys Registry Number" xref: CiteXplore:1656935 "PubMed citation" xref: ChemIDplus:15043-17-1 "CAS Registry Number" is_a: CHEBI:26515 relationship: has_functional_parent CHEBI:28193 [Term] id: CHEBI:3238 name: butenafine alt_id: CHEBI:205442 def: "Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections." [] synonym: "butenafinum" RELATED INN [ChemIDplus:] synonym: "butenafina" RELATED [ChemIDplus:] synonym: "Butenafine" EXACT [KEGG COMPOUND:] synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine" RELATED [ChEBI:] synonym: "butenafine" RELATED INN [ChemIDplus:] synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine" RELATED [ChemIDplus:] synonym: "(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine" RELATED [ChEMBL:] synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" RELATED [ChEMBL:] synonym: "C23H27N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:101828-21-1 "CAS Registry Number" xref: KEGG DRUG:D07596 "KEGG DRUG" xref: Patent:EP164697 "Patent" xref: Beilstein:6334654 "Beilstein Registry Number" xref: Wikipedia:Butenafine "Wikipedia" xref: KEGG COMPOUND:C08067 "KEGG COMPOUND" xref: Patent:US5021458 "Patent" xref: DrugBank:DB01091 "DrugBank" xref: ChEMBL:8340915 "PubMed citation" xref: ChEMBL:17371821 "PubMed citation" is_a: CHEBI:32876 relationship: has_role CHEBI:59285 relationship: has_role CHEBI:35718 is_a: CHEBI:25477 [Term] id: CHEBI:46151 name: N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid def: "A stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position." [] synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:] synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=QLLZAVDYYAQESE-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: PDB:2G2R "PDB" xref: CiteXplore:17089439 "PubMed citation" xref: Beilstein:7102402 "Beilstein Registry Number" is_a: CHEBI:25384 is_a: CHEBI:32876 is_a: CHEBI:35716 relationship: has_parent_hydride CHEBI:36007 relationship: has_role CHEBI:53000 [Term] id: CHEBI:115239 name: 3-quinuclidinol def: "Quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group." [] synonym: "1-Aza-bicyclo[2.2.2]octan-3-ol" RELATED [ChEMBL:] synonym: "quinuclidin-3-ol" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-3-quinuclidinol" RELATED [ChEBI:] synonym: "1-azabicyclo[2.2.2]octan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyquinuclidine" RELATED [ChemIDplus:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "OC1C[N@@]2CC[C@H]1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLICPVPXWEGCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2648667 "Patent" xref: ChEMBL:8487254 "PubMed citation" xref: ChemIDplus:1619-34-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1619-34-7 "CAS Registry Number" is_a: CHEBI:26518 is_a: CHEBI:32876 is_a: CHEBI:35681 [Term] id: CHEBI:59692 name: cycrimine def: "3-(Piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease." [] synonym: "cycrimine" RELATED INN [ChemIDplus:] synonym: "cicrimina" RELATED INN [ChemIDplus:] synonym: "cycriminum" RELATED INN [ChemIDplus:] synonym: "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-cycrimine" RELATED [ChEBI:] synonym: "C19H29NO" RELATED FORMULA [ChEBI:] synonym: "OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRUZBWLEWHWRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cycrimine "Wikipedia" xref: Beilstein:245788 "Beilstein Registry Number" xref: ChEMBL:775178 "ChEMBL COMPOUND" xref: DrugBank:DB00942 "DrugBank" xref: NIST Chemistry WebBook:77-39-4 "CAS Registry Number" xref: ChemIDplus:77-39-4 "CAS Registry Number" is_a: CHEBI:26878 is_a: CHEBI:32876 relationship: has_role CHEBI:48407 is_a: CHEBI:26151 relationship: has_role CHEBI:48876 [Term] id: CHEBI:59706 name: (R)-cycrimine def: "The (R)-enantiomer of cycrimine." [] synonym: "cycriminum" RELATED INN [ChEBI:] synonym: "(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cicrimina" RELATED INN [ChEBI:] synonym: "cycrimine" RELATED INN [ChEBI:] synonym: "(1R)-cycrimine" RELATED [ChEBI:] synonym: "(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "C19H29NO" RELATED FORMULA [ChEBI:] synonym: "O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRUZBWLEWHWRI-IBGZPJMESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:708917 "ChEMBL COMPOUND" xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:59692 relationship: is_enantiomer_of CHEBI:59707 [Term] id: CHEBI:59707 name: (S)-cycrimine def: "The (S)-enantiomer of cycrimine." [] synonym: "cycriminum" RELATED INN [ChEBI:] synonym: "(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cicrimina" RELATED INN [ChEBI:] synonym: "(1S)-cycrimine" RELATED [ChEBI:] synonym: "cycrimine" RELATED INN [ChEBI:] synonym: "C19H29NO" RELATED FORMULA [ChEBI:] synonym: "O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRUZBWLEWHWRI-LJQANCHMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:708943 "ChEMBL COMPOUND" xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:59692 relationship: is_enantiomer_of CHEBI:59706 [Term] id: CHEBI:4046 name: cyproheptadine alt_id: CHEBI:605605 alt_id: CHEBI:111005 def: "The product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." [] synonym: "Cyproheptadine" EXACT [KEGG COMPOUND:] synonym: "ciproheptadina" RELATED INN [ChemIDplus:] synonym: "1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine" RELATED [ChemIDplus:] synonym: "cyproheptadinum" RELATED INN [ChemIDplus:] synonym: "5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene" RELATED [ChemIDplus:] synonym: "cyproheptadine" RELATED INN [ChemIDplus:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine" RELATED [ChemIDplus:] synonym: "4-(5-dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine" RELATED [ChemIDplus:] synonym: "4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine" RELATED [ChemIDplus:] synonym: "cyproheptadine" EXACT [ChEMBL:] synonym: "CYPROHEPTADINE" EXACT [ChEMBL:] synonym: "4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine" RELATED [ChEMBL:] synonym: "C21H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07765 "KEGG DRUG" xref: NIST Chemistry WebBook:129-03-3 "CAS Registry Number" xref: ChemIDplus:129-03-3 "CAS Registry Number" xref: Beilstein:1348386 "Beilstein Registry Number" xref: Patent:US3014911 "Patent" xref: Wikipedia:Cyproheptadine "Wikipedia" xref: KEGG COMPOUND:C06935 "KEGG COMPOUND" xref: KEGG COMPOUND:129-03-3 "CAS Registry Number" xref: DrugBank:DB00434 "DrugBank" xref: ChEMBL:10843226 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:32876 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:55324 [Term] id: CHEBI:15645 name: (6S)-6-hydroxyhyoscyamine alt_id: CHEBI:258 alt_id: CHEBI:10929 alt_id: CHEBI:10930 alt_id: CHEBI:18611 def: "A tertiary amine that has formula C17H23NO4." [] synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "(6S)-Hydroxyhyoscyamine" RELATED [KEGG COMPOUND:] synonym: "(6S)-6-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:] synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [ChEBI:] synonym: "(6S)-hydroxyhyoscyamine" RELATED [ChEBI:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16684 relationship: is_conjugate_base_of CHEBI:57459 is_a: CHEBI:32876 [Term] id: CHEBI:769 name: 16-methoxytabersonine def: "The 16-methoxy derivative of tabersonine." [] synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Methoxytabersonine" EXACT [KEGG COMPOUND:] synonym: "C22H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:745745 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11675 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 relationship: is_conjugate_base_of CHEBI:58930 is_a: CHEBI:32876 [Term] id: CHEBI:247956 name: cinchocaine alt_id: CHEBI:4500 def: "The 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions." [] synonym: "DIBUCAINE" RELATED [ChEMBL:] synonym: "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide" RELATED [ChemIDplus:] synonym: "alpha-butyloxycinchoninic acid diethylethylenediamide" RELATED [NIST Chemistry WebBook:] synonym: "CINCHOCAINE" EXACT [ChEMBL:] synonym: "N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide" RELATED [ChemIDplus:] synonym: "cinchocaine" RELATED INN [ChEBI:] synonym: "cincocainio" RELATED INN [ChemIDplus:] synonym: "2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide" RELATED [ChemIDplus:] synonym: "2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide" RELATED [ChEMBL:] synonym: "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide" RELATED [ChemIDplus:] synonym: "alpha-butyloxycinchoninic acid diethylethylenediamide" RELATED [ChemIDplus:] synonym: "dibucaine" RELATED [ChEMBL:] synonym: "dibucaine base" RELATED [ChemIDplus:] synonym: "cinchocainum" RELATED INN [ChemIDplus:] synonym: "alpha-butyloxycinchonic acid-gamma-diethylethylenediamine" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(beta-diethylaminoethyl)cinchoninamide" RELATED [NIST Chemistry WebBook:] synonym: "Dibucaine" RELATED [KEGG COMPOUND:] synonym: "C20H29N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Dibucaine "Wikipedia" xref: Beilstein:275489 "Beilstein Registry Number" xref: KEGG DRUG:D00733 "KEGG DRUG" xref: NIST Chemistry WebBook:85-79-0 "CAS Registry Number" xref: Patent:US1825623 "Patent" xref: DrugBank:DB00527 "DrugBank" xref: ChemIDplus:85-79-0 "CAS Registry Number" xref: KEGG COMPOUND:C07879 "KEGG COMPOUND" xref: KEGG COMPOUND:85-79-0 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_role CHEBI:48425 is_a: CHEBI:32876 [Term] id: CHEBI:4530 name: diethylpropion def: "Propiophenone in which one ot the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity." [] synonym: "amfepramone" RELATED INN [ChemIDplus:] synonym: "1-phenyl-2-diethylamino-1-propanone" RELATED [ChemIDplus:] synonym: "2-(diethylamino)propiophenone" RELATED [ChemIDplus:] synonym: "(+-)-diethylpropion" RELATED [ChEBI:] synonym: "2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-benzoyltriethylamine" RELATED [ChemIDplus:] synonym: "alpha-diethylaminopropiophenone" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-1-phenyl-1-propanone" RELATED [ChemIDplus:] synonym: "amfepramonum" RELATED INN [ChemIDplus:] synonym: "Diethylpropion" EXACT [KEGG COMPOUND:] synonym: "anfepramona" RELATED INN [ChemIDplus:] synonym: "C13H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07444 "KEGG DRUG" xref: Patent:US3001910 "Patent" xref: DrugBank:DB00937 "DrugBank" xref: KEGG COMPOUND:90-84-6 "CAS Registry Number" xref: Wikipedia:Diethylpropion "Wikipedia" xref: KEGG COMPOUND:C06954 "KEGG COMPOUND" xref: Beilstein:2804400 "Beilstein Registry Number" xref: NIST Chemistry WebBook:90-84-6 "CAS Registry Number" xref: ChemIDplus:90-84-6 "CAS Registry Number" xref: ChEMBL:768616 "ChEMBL COMPOUND" is_a: CHEBI:32876 is_a: CHEBI:17087 relationship: has_role CHEBI:50507 [Term] id: CHEBI:59746 name: (R)-diethylpropion def: "The (R)-enantiomer of amfepramone." [] synonym: "(2R)-diethylpropion" RELATED [ChEBI:] synonym: "amfepramone" RELATED INN [ChEBI:] synonym: "(R)-amfepramone" RELATED [ChEBI:] synonym: "amfepramonum" RELATED INN [ChEBI:] synonym: "anfepramona" RELATED INN [ChEBI:] synonym: "(R)-alpha-benzoyltriethylamine" RELATED [ChEBI:] synonym: "(R)-alpha-diethylaminopropiophenone" RELATED [ChEBI:] synonym: "(2R)-2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19NO" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)[C@H](C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEPPPIWZFICOJ-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00937 "DrugBank" is_a: CHEBI:4530 relationship: is_enantiomer_of CHEBI:59747 [Term] id: CHEBI:59747 name: (S)-diethylpropion def: "The (S)-enantiomer of amfepramone." [] synonym: "amfepramone" RELATED INN [ChEBI:] synonym: "(S)-alpha-benzoyltriethylamine" RELATED [ChEBI:] synonym: "(S)-amfepramone" RELATED [ChEBI:] synonym: "(2S)-diethylpropion" RELATED [ChEBI:] synonym: "(2S)-2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-diethylaminopropiophenone" RELATED [ChEBI:] synonym: "amfepramonum" RELATED INN [ChEBI:] synonym: "anfepramona" RELATED INN [ChEBI:] synonym: "C13H19NO" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)[C@@H](C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEPPPIWZFICOJ-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00937 "DrugBank" is_a: CHEBI:4530 relationship: is_enantiomer_of CHEBI:59746 [Term] id: CHEBI:4636 name: diphenhydramine def: "The benzhydryl ether of 2-(dimethylamino)ethanol." [] synonym: "alpha-(2-dimethylaminoethoxy)diphenylmethane" RELATED [ChemIDplus:] synonym: "N-(2-(diphenylmethoxy)ethyl)-N,N-dimethylamine" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl benzhydryl ether" RELATED [ChEBI:] synonym: "2-diphenylmethoxy-N,N-demthylethanamine" RELATED [ChEBI:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenhydramine" RELATED INN [ChemIDplus:] synonym: "diphenhydraminum" RELATED INN [ChemIDplus:] synonym: "difenhidramina" RELATED INN [ChemIDplus:] synonym: "O-benzhydryldimethylaminoethanol" RELATED [ChEBI:] synonym: "beta-dimethylaminoethanol diphenylmethyl ether" RELATED [ChemIDplus:] synonym: "2-(benzhydryloxy)-N,N-dimethylethylamine" RELATED [ChemIDplus:] synonym: "C17H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01075 "DrugBank" xref: KEGG DRUG:D00300 "KEGG DRUG" xref: Beilstein:1914136 "Beilstein Registry Number" xref: Patent:US2421714 "Patent" xref: NIST Chemistry WebBook:58-73-1 "CAS Registry Number" xref: Patent:US2427878 "Patent" xref: ChEMBL:127629 "ChEMBL COMPOUND" xref: ChemIDplus:58-73-1 "CAS Registry Number" is_a: CHEBI:32876 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:36333 is_a: CHEBI:25698 [Term] id: CHEBI:59781 name: dimethylthiambutene def: "N,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan." [] synonym: "3-dimethylamino-1,1-bis(2-thienyl)-1-butene" RELATED [ChemIDplus:] synonym: "dimetiltiambuteno" RELATED INN [ChemIDplus:] synonym: "N,N,1-trimethyl-3,3-di(2-thienyl)-2-propenylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylthiambutene" RELATED INN [ChemIDplus:] synonym: "N,N,1-trimethyl-3,3-di-2-thienylallylamine" RELATED [ChemIDplus:] synonym: "dimethylthiambutenum" RELATED INN [ChemIDplus:] synonym: "3-dimethylamino-1,1-di-(2'-thienyl)-1-butene" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4,4-di(2-thienyl)-3-buten-2-amine" RELATED [NIST Chemistry WebBook:] synonym: "C14H17NS2" RELATED FORMULA [ChEBI:] synonym: "CC(C=C(c1cccs1)c1cccs1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CANBGVXYBPOLRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01444 "DrugBank" xref: Patent:GB657301 "Patent" xref: Patent:US2561899 "Patent" xref: ChemIDplus:524-84-5 "CAS Registry Number" xref: NIST Chemistry WebBook:524-84-5 "CAS Registry Number" xref: Beilstein:84891 "Beilstein Registry Number" is_a: CHEBI:26961 is_a: CHEBI:32876 relationship: has_role CHEBI:35482 [Term] id: CHEBI:59788 name: diphenylpyraline def: "The benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold." [] synonym: "diphenylpyraline" RELATED INN [ChemIDplus:] synonym: "difenilpiralina" RELATED INN [ChemIDplus:] synonym: "4-(benzhydryloxy)-1-methylpiperidine" RELATED [ChemIDplus:] synonym: "4-(benzhydryloxy)-N-methylpiperidine" RELATED [ChEBI:] synonym: "diphenylpyralinum" RELATED INN [ChemIDplus:] synonym: "1-methyl-4-hydroxypiperidine benzhydryl ether" RELATED [ChEBI:] synonym: "diphenylpyralamine" RELATED [DrugBank:] synonym: "1-methyl-4-piperidyl benzhydryl ether" RELATED [ChemIDplus:] synonym: "4-(diphenylmethoxy)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO" RELATED FORMULA [ChEBI:] synonym: "CN1CCC(CC1)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWQUZNMMYNAXSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:147-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:147-20-6 "CAS Registry Number" xref: Wikipedia:Diphenylpyraline "Wikipedia" xref: ChEMBL:518482 "ChEMBL COMPOUND" xref: DrugBank:DB01146 "DrugBank" xref: KEGG DRUG:D07862 "KEGG DRUG" xref: KEGG DRUG:147-20-6 "CAS Registry Number" xref: Patent:US2479843 "Patent" xref: Beilstein:245467 "Beilstein Registry Number" is_a: CHEBI:26151 relationship: has_role CHEBI:37955 is_a: CHEBI:32876 relationship: has_role CHEBI:48873 [Term] id: CHEBI:4639 name: diphenoxylate def: "A piperidinecarboxylate ester that is the ethyl ester of difenoxin." [] synonym: "difenoxilato" RELATED INN [ChemIDplus:] synonym: "diphenoxylatum" RELATED INN [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile" RELATED [ChEBI:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenoxylate" RELATED INN [ChemIDplus:] synonym: "2,2-diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile" RELATED [ChemIDplus:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate" RELATED [ChemIDplus:] synonym: "C30H32N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07872 "KEGG COMPOUND" xref: ChemIDplus:915-30-0 "CAS Registry Number" xref: KEGG DRUG:D07861 "KEGG DRUG" xref: DrugBank:DB01081 "DrugBank" xref: Patent:US2898340 "Patent" xref: NIST Chemistry WebBook:915-30-0 "CAS Registry Number" xref: ChEMBL:775245 "ChEMBL COMPOUND" xref: KEGG COMPOUND:915-30-0 "CAS Registry Number" xref: Wikipedia:Diphenoxylate "Wikipedia" xref: Beilstein:503374 "Beilstein Registry Number" is_a: CHEBI:18379 is_a: CHEBI:48630 relationship: has_role CHEBI:55323 is_a: CHEBI:32876 relationship: has_functional_parent CHEBI:4534 [Term] id: CHEBI:4534 name: difenoxin def: "A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group." [] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid" RELATED [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenoxylic acid" RELATED [ChemIDplus:] synonym: "difenoxinum" RELATED INN [ChemIDplus:] synonym: "difenoxina" RELATED INN [ChemIDplus:] synonym: "Difenoxin" EXACT [KEGG COMPOUND:] synonym: "difenoxin" RELATED INN [ChemIDplus:] synonym: "diphenoxilic acid" RELATED [NIST Chemistry WebBook:] synonym: "C28H28N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVBRCCIRTJTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28782-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C07871 "KEGG COMPOUND" xref: Patent:DE1953342 "Patent" xref: Beilstein:6827931 "Beilstein Registry Number" xref: KEGG COMPOUND:28782-42-5 "CAS Registry Number" xref: DrugBank:DB01501 "DrugBank" xref: Patent:US3646207 "Patent" xref: Wikipedia:Difenoxin "Wikipedia" xref: KEGG DRUG:D03809 "KEGG DRUG" xref: NIST Chemistry WebBook:28782-42-5 "CAS Registry Number" xref: ChEMBL:775272 "ChEMBL COMPOUND" is_a: CHEBI:26148 is_a: CHEBI:32876 is_a: CHEBI:18379 relationship: has_role CHEBI:55323 [Term] id: CHEBI:60281 name: N(6),N(6)-dimethyladenine def: "Adenine substituted at N-6 by geminal methyl groups." [] synonym: "6-Dimethyladenine" RELATED [ChemIDplus:] synonym: "N(6),N(6)-Dimethyladenine" EXACT [ChemIDplus:] synonym: "N,N-dimethyl-1H-purin-6-amine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-6-aminopurine" RELATED [NIST Chemistry WebBook:] synonym: "N(6)-dimethyladenine" RELATED [ChEBI:] synonym: "N,N-dimethyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(Dimethylamino)purine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyladenine" RELATED [ChemIDplus:] synonym: "6-Dimethylaminopurine" RELATED [ChemIDplus:] synonym: "C7H9N5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=BVIAOQMSVZHOJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:938-55-6 "CAS Registry Number" xref: CiteXplore:323854 "PubMed citation" xref: ChEMBL:530366 "ChEMBL COMPOUND" xref: Beilstein:611068 "Beilstein Registry Number" xref: NIST Chemistry WebBook:938-55-6 "CAS Registry Number" is_a: CHEBI:32876 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:60805 name: rolicyclidine def: "Pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group." [] synonym: "rolicyclidinum" RELATED INN [ChemIDplus:] synonym: "rolicyclidine" RELATED INN [ChemIDplus:] synonym: "1-(1-phenylcyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "PCPy" RELATED [ChemIDplus:] synonym: "roliciclidina" RELATED INN [ChemIDplus:] synonym: "C16H23N" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)(N1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FYOWWXMGDATDQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2201-39-0 "CAS Registry Number" xref: Reaxys:1428458 "Reaxys Registry Number" xref: ChEMBL:1200129 "ChEMBL COMPOUND" xref: DrugBank:DB01549 "DrugBank" is_a: CHEBI:32876 is_a: CHEBI:38260 relationship: has_role CHEBI:35499 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:38869 [Term] id: CHEBI:6780 name: mesoridazine alt_id: CHEBI:248004 def: "A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group." [] synonym: "mesoridazina" RELATED INN [ChemIDplus:] synonym: "10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine" RELATED [ChemIDplus:] synonym: "Mesoridazine" EXACT [KEGG COMPOUND:] synonym: "mesoridazinum" RELATED INN [ChemIDplus:] synonym: "10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine" RELATED [ChemIDplus:] synonym: "thioridazine thiomethyl sulfoxide" RELATED [ChemIDplus:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "thioridazine-2-sulfoxide" RELATED [ChemIDplus:] synonym: "mesoridazine" RELATED INN [ChemIDplus:] synonym: "2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine" RELATED [ChEMBL:] synonym: "TPS-23" RELATED [ChEMBL:] synonym: "C21H26N2OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5588-33-0 "CAS Registry Number" xref: DrugBank:DB00933 "DrugBank" xref: Patent:US3084161 "Patent" xref: Reaxys:1033986 "Reaxys Registry Number" xref: KEGG DRUG:D02671 "KEGG DRUG" xref: ChemIDplus:5588-33-0 "CAS Registry Number" xref: KEGG COMPOUND:C07143 "KEGG COMPOUND" xref: Wikipedia:Mesoridazine "Wikipedia" xref: NIST Chemistry WebBook:5588-33-0 "CAS Registry Number" is_a: CHEBI:38093 is_a: CHEBI:32876 is_a: CHEBI:35813 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 [Term] id: CHEBI:3210 name: bufotenin def: "A tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5." [] synonym: "DM5-HT" RELATED [NIST Chemistry WebBook:] synonym: "3-[2-(dimethylamino)ethyl]-5-indolol" RELATED [NIST Chemistry WebBook:] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[beta-(dimethylamino)ethyl]-5-hydroxyindole" RELATED [NIST Chemistry WebBook:] synonym: "Bufotenin" EXACT [KEGG COMPOUND:] synonym: "3-[2-(dimethylamino)ethyl]indol-5-ol" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethylserotonin" RELATED [ChemIDplus:] synonym: "5-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:] synonym: "Bufotenine" RELATED [KEGG COMPOUND:] synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTONGPRPXSUTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8747157 "PubMed citation" xref: KEGG COMPOUND:487-93-4 "CAS Registry Number" xref: Beilstein:160628 "Beilstein Registry Number" xref: CiteXplore:19303230 "PubMed citation" xref: CiteXplore:4091027 "PubMed citation" xref: CiteXplore:8895112 "PubMed citation" xref: CiteXplore:11718320 "PubMed citation" xref: Reaxys:160628 "Reaxys Registry Number" xref: CiteXplore:8532147 "PubMed citation" xref: NIST Chemistry WebBook:487-93-4 "CAS Registry Number" xref: CiteXplore:658125 "PubMed citation" xref: ChemIDplus:487-93-4 "CAS Registry Number" xref: Wikipedia:Bufotenin "Wikipedia" xref: CiteXplore:21624387 "PubMed citation" xref: CiteXplore:20942780 "PubMed citation" xref: KEGG COMPOUND:C08299 "KEGG COMPOUND" xref: CiteXplore:20150873 "PubMed citation" xref: CiteXplore:20206139 "PubMed citation" xref: CiteXplore:16095048 "PubMed citation" xref: ChEMBL:109989 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28969 is_a: CHEBI:48274 relationship: has_role CHEBI:35499 is_a: CHEBI:32876 [Term] id: CHEBI:2086 name: 5-methoxy-N,N-dimethyltryptamine def: "A tryptamine alkaloid that has formula C13H18N2O." [] synonym: "5-MeO-DMT" RELATED [NIST Chemistry WebBook:] synonym: "3-(2-dimethylaminoethyl)-5-methoxyindole" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-5-methoxytryptamine" RELATED [NIST Chemistry WebBook:] synonym: "MeODMT" RELATED [ChemIDplus:] synonym: "methoxybufotenin" RELATED [NIST Chemistry WebBook:] synonym: "5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-methylbufotenine" RELATED [ChemIDplus:] synonym: "Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-" RELATED [KEGG COMPOUND:] synonym: "5-Methoxy-N,N-dimethyltryptamine" EXACT [KEGG COMPOUND:] synonym: "C13H18N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08309 "KEGG COMPOUND" xref: ChemIDplus:1019-45-0 "CAS Registry Number" xref: KEGG COMPOUND:1019-45-0 "CAS Registry Number" xref: Beilstein:164771 "Beilstein Registry Number" xref: ChEMBL:102232 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1019-45-0 "CAS Registry Number" is_a: CHEBI:48274 relationship: has_functional_parent CHEBI:3210 relationship: has_role CHEBI:35499 [Term] id: CHEBI:35323 name: N-substituted amine alt_id: CHEBI:9301 alt_id: CHEBI:26802 synonym: "N-substituted amine" EXACT [ChEBI:] synonym: "N-substituted amines" RELATED [ChEBI:] synonym: "Substituted amine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06375 "KEGG COMPOUND" is_a: CHEBI:50047 [Term] id: CHEBI:28902 name: N-phenylhydroxylamine alt_id: CHEBI:7299 alt_id: CHEBI:24710 alt_id: CHEBI:11112 def: "A derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent." [] synonym: "N-hydroxylaniline" RELATED [ChEBI:] synonym: "(Hydroxyamino)benzene" RELATED [KEGG COMPOUND:] synonym: "Hydroxylaminobenzene" RELATED [KEGG COMPOUND:] synonym: "N-hydroxybenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "N-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "N-phenylhydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylhydroxylamine" RELATED [ChemIDplus:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "ONc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRZKMFTZCFYGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:274802 "ChEMBL COMPOUND" xref: CiteXplore:11304127 "PubMed citation" xref: KEGG COMPOUND:100-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C02720 "KEGG COMPOUND" xref: ChEBI:c0315 "UM-BBD compID" xref: Gmelin:101500 "Gmelin Registry Number" xref: ChemIDplus:100-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:100-65-2 "CAS Registry Number" xref: Beilstein:507174 "Beilstein Registry Number" is_a: CHEBI:35323 [Term] id: CHEBI:16580 name: N-hydroxy-4-aminobiphenyl alt_id: CHEBI:21736 alt_id: CHEBI:7296 alt_id: CHEBI:12601 def: "A N-substituted amine that has formula C12H11NO." [] synonym: "4-hydroxyaminobiphenyl" RELATED [ChemIDplus:] synonym: "N-4-biphenylylhydroxylamine" RELATED [ChemIDplus:] synonym: "4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-1,1'-biphenyl-4-ylhydroxylamine" RELATED [ChEBI:] synonym: "4-hydroxylaminobiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYVLYOJYVMLSFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6810-26-0 "CAS Registry Number" xref: KEGG COMPOUND:C03622 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1784 is_a: CHEBI:35323 [Term] id: CHEBI:51349 name: polyamine macromolecule alt_id: CHEBI:26176 alt_id: CHEBI:8301 def: "A macromolecule composed of units connected by imino (-NR-) linkages." [] synonym: "polyamines" RELATED [ChEBI:] synonym: "polyamine" RELATED [ChEBI:] synonym: "poly(amine)s" RELATED [ChEBI:] synonym: "poly(amine)" RELATED [ChEBI:] synonym: "polyamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:27308-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C06702 "KEGG COMPOUND" is_a: CHEBI:33839 is_a: CHEBI:50047 [Term] id: CHEBI:53231 name: poly(ethylene imine) def: "A polymer composed of repeating ethylamine units." [] synonym: "poly(iminoethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-ethylene imine" RELATED [SUBMITTER:] synonym: "PEI" RELATED [SUBMITTER:] synonym: "polyethyleneimine" RELATED [SUBMITTER:] synonym: "polyethylene imine" RELATED [SUBMITTER:] synonym: "poly(ethyleneimine)" RELATED [SUBMITTER:] synonym: "(C2H5N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51349 [Term] id: CHEBI:53266 name: poly(propylene imine) macromolecule def: "A macromolecule composed of repeating propylamine units." [] synonym: "polypropylene imine" RELATED [SUBMITTER:] synonym: "Azetidine, homopolymer" RELATED [ChemIDplus:] synonym: "PPI" RELATED [SUBMITTER:] synonym: "poly(iminopropane-1,3-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(propyleneimine)" RELATED [SUBMITTER:] synonym: "Polypropylene amine" RELATED [ChemIDplus:] synonym: "polypropyleneimine" RELATED [SUBMITTER:] synonym: "poly(propylene imine)" RELATED [ChEBI:] synonym: "(C3H7N)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:53860-05-2 "CAS Registry Number" is_a: CHEBI:51349 is_a: CHEBI:37997 [Term] id: CHEBI:60614 name: poly(propylene imine) polymer def: "A homopolymer, composed of poly(propylene imine) macromolecules." [] synonym: "PPI" RELATED [ChEBI:] synonym: "Polypropylene amine" RELATED [ChEBI:] synonym: "Azetidine, homopolymer" RELATED [ChEBI:] synonym: "polypropyleneimine" RELATED [ChEBI:] synonym: "poly(propylene imine)" RELATED [ChEBI:] synonym: "polypropylene imine" RELATED [ChEBI:] synonym: "poly(propyleneimine)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53266 [Term] id: CHEBI:53588 name: poly(2-oxazoline) macromolecule def: "A macromolecule composed of repeating acyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of a 2-oxazoline." [] synonym: "poly(2-oxazoline)" RELATED [ChEBI:] synonym: "poly(2-oxazoline)s" RELATED [SUBMITTER:] is_a: CHEBI:51349 is_a: CHEBI:37997 [Term] id: CHEBI:53589 name: poly(2-methyl-2-oxazoline) macromolecule def: "A macromolecule composed of repeating acetyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of 2-methyl-2-oxazoline." [] synonym: "poly(2-methyl-2-oxazoline)" RELATED [ChEBI:] synonym: "omega-hydroxypoly[(acetylimino)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "HO(C4H7NO)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9548234 "Beilstein Registry Number" xref: Beilstein:9548233 "Beilstein Registry Number" xref: Beilstein:9473760 "Beilstein Registry Number" is_a: CHEBI:53588 [Term] id: CHEBI:60144 name: poly(2-methyl-2-oxazoline) polymer def: "Poly(2-methyl-2-oxazoline) polymer is a homopolymer, composed of poly(2-methyl-2-oxazoline) macromolecules." [] synonym: "poly(2-methyl-2-oxazoline)" RELATED [ChEBI:] is_a: CHEBI:60141 relationship: has_part CHEBI:53589 [Term] id: CHEBI:60141 name: poly(2-oxazoline) polymer def: "Poly(2-oxazoline) polymer is a homopolymer, composed of poly(2-oxazoline) macromolecules." [] synonym: "poly(2-oxazoline)" RELATED [ChEBI:] synonym: "poly(2-oxazoline) polymers" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53588 is_a: CHEBI:60143 [Term] id: CHEBI:3814 name: colestipol def: "A high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption." [] synonym: "Colestipol" EXACT [KEGG COMPOUND:] synonym: "colestipolum" RELATED INN [ChemIDplus:] synonym: "InChI=1S/C4H13N3.C3H5ClO/c5-1-3-7-4-2-6;4-1-3-2-5-3/h7H,1-6H2;3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSIFTCLOJYEOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06925 "KEGG COMPOUND" xref: DrugBank:DB00375 "DrugBank" xref: KEGG COMPOUND:26658-42-4 "CAS Registry Number" xref: Patent:US3692895 "Patent" xref: Patent:US3803237 "Patent" xref: Beilstein:9896237 "Beilstein Registry Number" xref: ChemIDplus:50925-79-6 "CAS Registry Number" is_a: CHEBI:53310 is_a: CHEBI:51349 relationship: has_role CHEBI:35821 [Term] id: CHEBI:60143 name: polyamine polymer def: "Polyamine polymer is a polymer, composed of polyamine macromolecules." [] synonym: "polyamine" RELATED [ChEBI:] synonym: "polyamine polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:51349 [Term] id: CHEBI:39474 name: polyazaalkane synonym: "polyazaalkanes" RELATED [ChEBI:] is_a: CHEBI:51349 is_a: CHEBI:46686 [Term] id: CHEBI:30348 name: 2,3,2-tetramine def: "A tetraamine that has formula C7H20N4." [] synonym: "2,3,2-tetramine" EXACT [ChemIDplus:] synonym: "3,7-diazanonane-1,9-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2,3,2-tet" RELATED [IUPAC:] synonym: "N,N'-bis(2-aminoethyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,8,11-tetrazaundecane" RELATED [NIST Chemistry WebBook:] synonym: "ethylenetrimethyleneethylenetetramine" RELATED [ChemIDplus:] synonym: "N,N'-bis(2-aminoethyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,4,8,11-tetraazaundecane" RELATED [IUPAC:] synonym: "1,9-diamino-3,7-diazanonane" RELATED [ChemIDplus:] synonym: "C7H20N4" RELATED FORMULA [ChEBI:] synonym: "NCCNCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWMHHZFHBCYGCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1742732 "Beilstein Registry Number" xref: ChEMBL:786044 "ChEMBL COMPOUND" xref: Gmelin:27228 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4741-99-5 "CAS Registry Number" xref: ChemIDplus:4741-99-5 "CAS Registry Number" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:39501 name: 2,2,2-tetramine alt_id: CHEBI:39496 alt_id: CHEBI:9705 def: "A tetraamine that has formula C6H18N4." [] synonym: "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" RELATED [PDBeChem:] synonym: "triethylenetetramine" RELATED [IUPAC:] synonym: "Trientine" RELATED [KEGG COMPOUND:] synonym: "TETA" RELATED [ChemIDplus:] synonym: "Triethylenetetramine" RELATED [KEGG COMPOUND:] synonym: "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "triethylenetetraamine" RELATED [IUPAC:] synonym: "trien" RELATED [IUPAC:] synonym: "C6H18N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VILCJCGEZXAXTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:122956 "ChEMBL COMPOUND" xref: Wikipedia:Trientine "Wikipedia" xref: PDBeChem:104 "PDBeChem" xref: KEGG COMPOUND:C07166 "KEGG COMPOUND" xref: KEGG COMPOUND:112-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:112-24-3 "CAS Registry Number" xref: ChemIDplus:112-24-3 "CAS Registry Number" xref: Gmelin:27008 "Gmelin Registry Number" xref: Beilstein:605448 "Beilstein Registry Number" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:16610 name: spermidine alt_id: CHEBI:15097 alt_id: CHEBI:26733 alt_id: CHEBI:15095 alt_id: CHEBI:26732 alt_id: CHEBI:45647 alt_id: CHEBI:9218 def: "A triamine that has formula C7H19N3." [] synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB:] synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus:] synonym: "1,5,10-triazadecane" RELATED [ChemIDplus:] synonym: "Spermidin" RELATED [ChEBI:] synonym: "SPERMIDINE" EXACT [PDBeChem:] synonym: "Spermidine" EXACT [KEGG COMPOUND:] synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG COMPOUND:] synonym: "C7H19N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:124-20-9 "CAS Registry Number" xref: ChemIDplus:1698591 "Beilstein Registry Number" xref: Gmelin:454510 "Gmelin Registry Number" xref: Wikipedia:Spermidine "Wikipedia" xref: ChEMBL:123634 "ChEMBL COMPOUND" xref: PDBeChem:SPD "PDBeChem" xref: KEGG COMPOUND:124-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C00315 "KEGG COMPOUND" is_a: CHEBI:38751 is_a: CHEBI:39474 relationship: is_conjugate_base_of CHEBI:57834 [Term] id: CHEBI:38524 name: spermidine alkaloid synonym: "spermidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 relationship: has_functional_parent CHEBI:16610 [Term] id: CHEBI:6566 name: lunarine def: "A spermidine alkaloid that has formula C25H31N3O4." [] synonym: "lunarine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lunarine" EXACT [KEGG COMPOUND:] synonym: "C25H31N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)CC[C@@]11\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c3ccc(O2)c1c3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIWJEBPTHXRHQF-LLMLIWGDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24185-51-1 "CAS Registry Number" xref: ChemIDplus:24185-51-1 "CAS Registry Number" xref: KEGG COMPOUND:C10603 "KEGG COMPOUND" xref: Beilstein:62985 "Beilstein Registry Number" is_a: CHEBI:35506 is_a: CHEBI:38524 [Term] id: CHEBI:22204 name: acetylspermidine synonym: "C9H21N3O" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16610 is_a: CHEBI:22160 [Term] id: CHEBI:17927 name: N(1)-acetylspermidine alt_id: CHEBI:7356 alt_id: CHEBI:21798 alt_id: CHEBI:12625 def: "An acetylspermidine having the acetyl group at the N1-position." [] synonym: "1-N-acetylspermidine" RELATED [ChemIDplus:] synonym: "N-{3-[(4-aminobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-Acetylspermidine" RELATED [KEGG COMPOUND:] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4176501 "Beilstein Registry Number" xref: ChEMBL:392147 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00612 "KEGG COMPOUND" xref: ChemIDplus:14278-49-0 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58324 is_a: CHEBI:22204 [Term] id: CHEBI:27911 name: N(8)-acetylspermidine alt_id: CHEBI:21900 alt_id: CHEBI:7420 def: "An acetylspermidine that has formula C9H21N3O." [] synonym: "N(8)-monoacetylspermidine" RELATED [ChemIDplus:] synonym: "N-{4-[(3-aminopropyl)amino]butyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N8-Acetylspermidine" RELATED [KEGG COMPOUND:] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1769094 "Beilstein Registry Number" xref: ChEMBL:227353 "ChEMBL COMPOUND" xref: ChemIDplus:13431-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C01029 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58535 is_a: CHEBI:22204 [Term] id: CHEBI:48007 name: N-[(E)-4-aminobutylidene]propane-1,3-diamine def: "An imine that has formula C7H17N3." [] synonym: "N-[(1E)-4-aminobutylidene]propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydrospermidine" RELATED [KEGG COMPOUND:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCC\\C=N\\CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15853 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16610 relationship: is_conjugate_base_of CHEBI:58732 is_a: CHEBI:24783 [Term] id: CHEBI:48008 name: N-(3-aminopropyl)but-2-ene-1,4-diamine def: "A triamine comprising spermidine having a double bond at the 2-position." [] synonym: "N-(3-aminopropyl)-2-butene-1,4-diamine" RELATED [ChemIDplus:] synonym: "N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CN)=C([H])CNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67953-03-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16610 is_a: CHEBI:38751 [Term] id: CHEBI:48012 name: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine def: "An N-(3-aminopropyl)but-2-ene-1,4-diamine having a cis-double bond." [] synonym: "(2Z)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCNC\\C=C/CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5241846 "Reaxys Registry Number" xref: Beilstein:5241846 "Beilstein Registry Number" is_a: CHEBI:48008 [Term] id: CHEBI:48013 name: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine def: "An N-(3-aminopropyl)but-2-ene-1,4-diamine having a trans-double bond." [] synonym: "(2E)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCNC\\C=C\\CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5241847 "Reaxys Registry Number" xref: Beilstein:5241847 "Beilstein Registry Number" is_a: CHEBI:48008 [Term] id: CHEBI:61233 name: spermidine hydroxycinnamic acid conjugate def: "A carboxamide derivative between one or more of the nitrogens of spermidine and a hydroxycinnamic acid." [] synonym: "spermidine hydroxycinnamate conjugate" RELATED [ChEBI:] synonym: "hydroxycinnamic acid spermidine" RELATED [ChEBI:] synonym: "spermidine hydroxycinnamic acid conjugates" RELATED [ChEBI:] synonym: "hydroxycinnamic acid spermidines" RELATED [ChEBI:] synonym: "spermidine hydroxycinnamate conjugates" RELATED [ChEBI:] xref: SUBMITTER:19077165 "PubMed citation" is_a: CHEBI:37622 relationship: has_functional_parent CHEBI:16610 relationship: has_functional_parent CHEBI:36090 [Term] id: CHEBI:61514 name: tricoumaroyl spermidine def: "A spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid." [] synonym: "N(1),N(5),N(10)-tri-[(E)-p-coumaroyl]spermidine" RELATED [ChEBI:] synonym: "N(1),N(5),N(10)-tricoumaroylspermidine" RELATED [ChEBI:] synonym: "N(1),N(5),N(10)-tri-(4-coumaroyl)spermidine" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1),N(5),N(10)-tricoumaroyl spermidine" RELATED [ChEBI:] synonym: "C34H37N3O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2ccc(O)cc2)C(=O)\\C=C\\c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=PFDVWJCSCYDRMZ-AUCPOXKISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19077165 "PubMed citation" xref: Reaxys:4240971 "Reaxys Registry Number" is_a: CHEBI:61233 relationship: has_functional_parent CHEBI:36090 [Term] id: CHEBI:61516 name: N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine def: "A spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid." [] synonym: "(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-(3-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino}propyl)-N-(4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino}butyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H45N3O12" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)NCCCN(CCCCNC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)C(=O)\\C=C\\c2cc(O)c(O)c(OC)c2)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIYOYDFZENIVGB-FOXWYSRTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19077165 "PubMed citation" is_a: CHEBI:61233 relationship: has_functional_parent CHEBI:17620 relationship: has_functional_parent CHEBI:15714 [Term] id: CHEBI:64901 name: mygalin def: "A carboxamide obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid." [] synonym: "N-[3-({4-[(2,5-dihydroxybenzoyl)amino]butyl}amino)propyl]-2,5-dihydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1),N(8)-bis(2,5-dihydroxybenzoyl)spermidine" RELATED [ChEBI:] synonym: "C21H27N3O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUWELXLLQURSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17157805 "PubMed citation" is_a: CHEBI:37622 relationship: has_functional_parent CHEBI:16610 relationship: has_functional_parent CHEBI:17189 relationship: has_role CHEBI:33282 [Term] id: CHEBI:16554 name: sym-homospermidine alt_id: CHEBI:26840 alt_id: CHEBI:12850 alt_id: CHEBI:10651 def: "A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions." [] synonym: "1,6,11-triazaundecane" RELATED [ChEBI:] synonym: "bis(4-aminobutyl)amine" RELATED [ChEBI:] synonym: "N-(4-aminobutyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-aminobutyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "sym-Homospermidine" EXACT [KEGG COMPOUND:] synonym: "Homospermidine" RELATED [KEGG COMPOUND:] synonym: "C8H21N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:151280 "ChEMBL COMPOUND" xref: ChemIDplus:4427-76-3 "CAS Registry Number" xref: Beilstein:1739673 "Beilstein Registry Number" xref: KEGG COMPOUND:C06366 "KEGG COMPOUND" is_a: CHEBI:38751 is_a: CHEBI:39474 relationship: is_conjugate_base_of CHEBI:57811 [Term] id: CHEBI:30629 name: diethylenetriamine def: "A triamine that has formula C4H13N3." [] synonym: "diethylenetriamine" EXACT [IUPAC:] synonym: "dien" RELATED [IUPAC:] synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H13N3" RELATED FORMULA [ChEBI:] synonym: "NCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPNUMPOLZDHAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-40-0 "CAS Registry Number" xref: Gmelin:2392 "Gmelin Registry Number" xref: Beilstein:605314 "Beilstein Registry Number" xref: NIST Chemistry WebBook:111-40-0 "CAS Registry Number" xref: ChEMBL:211979 "ChEMBL COMPOUND" is_a: CHEBI:38751 is_a: CHEBI:39474 [Term] id: CHEBI:39475 name: pentamethyldiethylenetriamine def: "A polyazaalkane that has formula C9H23N3." [] synonym: "N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'',N''-pentamethyldiethylenetriamine" RELATED [IUPAC:] synonym: "PMDT" RELATED [ChemIDplus:] synonym: "pentamethyldiethylenetriamine" EXACT [ChemIDplus:] synonym: "N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine" RELATED [ChemIDplus:] synonym: "2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)" RELATED [IUPAC:] synonym: "bis(2-dimethylaminoethyl)(methyl)amine" RELATED [ChemIDplus:] synonym: "pmdien" RELATED [IUPAC:] synonym: "2,5,8-trimethyl-2,5,8-triazanonane" RELATED [ChemIDplus:] synonym: "N,N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "N,N,N',N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "1,1,4,7,7-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "C9H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKODFQOELJFMII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1741396 "Beilstein Registry Number" xref: Gmelin:27747 "Gmelin Registry Number" xref: ChemIDplus:3030-47-5 "CAS Registry Number" is_a: CHEBI:39474 relationship: has_functional_parent CHEBI:30629 [Term] id: CHEBI:45718 name: 3,3,3-tetramine alt_id: CHEBI:30349 alt_id: CHEBI:45715 def: "A polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions." [] synonym: "N,N'-bis(3-aminopropyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "norspermine" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,5,9,13-tetraazatridecane" RELATED [IUPAC:] synonym: "3,3,3-tet" RELATED [IUPAC:] synonym: "C9H24N4" RELATED FORMULA [ChEBI:] synonym: "NCCCNCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:245451 "ChEMBL COMPOUND" xref: Gmelin:28050 "Gmelin Registry Number" xref: ChemIDplus:4605-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:4605-14-5 "CAS Registry Number" xref: Beilstein:1747474 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:58704 is_a: CHEBI:39474 is_a: CHEBI:39166 [Term] id: CHEBI:49798 name: tetraethylenepentamine alt_id: CHEBI:35007 alt_id: CHEBI:49797 def: "A polyazaalkane that has formula C8H23N5." [] synonym: "1,4,7,10,13-pentaazatridecane" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6,9-triazaundecamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "TEPA" RELATED [NIST Chemistry WebBook:] synonym: "1,11-Diamino-3,6,9-triazaundecane" RELATED [KEGG COMPOUND:] synonym: "Tetraethylenepentamine" EXACT [KEGG COMPOUND:] synonym: "3,6,9-triazaundecane-1,11-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "tetren" RELATED [IUPAC:] synonym: "Tetraethylenpentamin" RELATED [ChEBI:] synonym: "C8H23N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCNCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FAGUFWYHJQFNRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:331313 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14690 "KEGG COMPOUND" xref: Beilstein:506966 "Beilstein Registry Number" xref: Gmelin:51196 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-57-2 "CAS Registry Number" xref: ChemIDplus:112-57-2 "CAS Registry Number" xref: KEGG COMPOUND:112-57-2 "CAS Registry Number" is_a: CHEBI:39474 [Term] id: CHEBI:39476 name: 3,2,3-tetramine def: "A tetraamine that has formula C8H22N4." [] synonym: "N,N'-bis(gamma-aminopropyl)diaminoethane" RELATED [ChemIDplus:] synonym: "N,N''-ethylenebis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "N,N'-di(3-aminopropyl)-1,2-ethylenediamine" RELATED [ChemIDplus:] synonym: "1,5,8,12-tetraazadodecane" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)-1,2-diaminoethane" RELATED [ChemIDplus:] synonym: "N(1'),N(3)-ethane-1,2-diyldipropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-1,2-ethanediylbis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "C8H22N4" RELATED FORMULA [ChEBI:] synonym: "NCCCNCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXFCIXRFAJRBSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:529763 "ChEMBL COMPOUND" xref: Beilstein:2203748 "Beilstein Registry Number" xref: Gmelin:50630 "Gmelin Registry Number" xref: ChemIDplus:10563-26-5 "CAS Registry Number" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:44736 name: N-(2-aminoethyl)butane-1,4-diamine def: "A polyazaalkane that has formula C6H17N3." [] synonym: "N-(2-aminoethyl)-1,4-diaminobutane" RELATED [ChemIDplus:] synonym: "N-(2-aminoethyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" RELATED [PDBeChem:] synonym: "N-(2-aminoethyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "C6H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPPEXGZBZBARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35513-87-2 "CAS Registry Number" xref: Beilstein:2321894 "Beilstein Registry Number" xref: Gmelin:1006195 "Gmelin Registry Number" xref: PDBeChem:P24 "PDBeChem" is_a: CHEBI:39474 [Term] id: CHEBI:16841 name: bis(3-aminopropyl)amine alt_id: CHEBI:13912 alt_id: CHEBI:22890 alt_id: CHEBI:3117 def: "A polyazaalkane that has formula C6H17N3." [] synonym: "norspermidine" RELATED [ChemIDplus:] synonym: "3,3-diaminodipropylamine" RELATED [ChemIDplus:] synonym: "4-azaheptane-1,7-diamine" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-iminobis(propylamine)" RELATED [ChemIDplus:] synonym: "1,7-diamino-4-azaheptane" RELATED [ChemIDplus:] synonym: "N-3-aminopropyl-1,3-diaminopropane" RELATED [NIST Chemistry WebBook:] synonym: "dipropylenetriamine" RELATED [ChemIDplus:] synonym: "3,3'-iminodi(propylamine)" RELATED [ChemIDplus:] synonym: "N-(3-aminopropyl)propane-1,3-diamine" RELATED [IUPAC:] synonym: "N-(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-azanediyldi(propanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(3-aminopropyl)amine" EXACT [KEGG COMPOUND:] synonym: "3,3'-Iminobispropylamine" RELATED [KEGG COMPOUND:] synonym: "C6H17N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:56-18-8 "CAS Registry Number" xref: ChEMBL:140935 "ChEMBL COMPOUND" xref: Wikipedia:Norspermidine "Wikipedia" xref: ChemIDplus:1071254 "Beilstein Registry Number" xref: Gmelin:26839 "Gmelin Registry Number" xref: ChemIDplus:56-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C03375 "KEGG COMPOUND" xref: KEGG COMPOUND:56-18-8 "CAS Registry Number" is_a: CHEBI:39474 relationship: is_conjugate_base_of CHEBI:57920 [Term] id: CHEBI:15746 name: spermine alt_id: CHEBI:9219 alt_id: CHEBI:45583 alt_id: CHEBI:26734 alt_id: CHEBI:15098 def: "A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism." [] synonym: "N,N'-bis(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4,9-diaza-1,12-dodecanediamine" RELATED [NIST Chemistry WebBook:] synonym: "4,9-diazadodecane-1,12-diamine" RELATED [NIST Chemistry WebBook:] synonym: "Spermine" EXACT [KEGG COMPOUND:] synonym: "N,N'-Bis(3-aminopropyl)-1,4-butanediamine" RELATED [KEGG COMPOUND:] synonym: "SPERMINE" EXACT [PDBeChem:] synonym: "C10H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:454653 "Gmelin Registry Number" xref: ChemIDplus:71-44-3 "CAS Registry Number" xref: Beilstein:1750791 "Beilstein Registry Number" xref: NIST Chemistry WebBook:71-44-3 "CAS Registry Number" xref: Wikipedia:Spermine "Wikipedia" xref: CiteXplore:10930630 "PubMed citation" xref: Reaxys:1750791 "Reaxys Registry Number" xref: ChEMBL:130697 "ChEMBL COMPOUND" xref: KEGG COMPOUND:71-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C00750 "KEGG COMPOUND" xref: PDBeChem:SPM "PDBeChem" is_a: CHEBI:39474 relationship: has_role CHEBI:52206 is_a: CHEBI:39166 relationship: is_conjugate_base_of CHEBI:45725 [Term] id: CHEBI:26735 name: substituted spermine relationship: has_functional_parent CHEBI:15746 is_a: CHEBI:51143 [Term] id: CHEBI:22205 name: acetylspermine is_a: CHEBI:26735 [Term] id: CHEBI:28101 name: N(1),N(12)-diacetylspermine alt_id: CHEBI:7353 alt_id: CHEBI:21796 def: "An acetylspermine that has formula C14H30N4O2." [] synonym: "N,N'-[butane-1,4-diylbis(iminopropane-3,1-diyl)]diacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "DASpm" RELATED [ChEBI:] synonym: "N1,N12-Diacetylspermine" RELATED [KEGG COMPOUND:] synonym: "C14H30N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCNCCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03413 "KEGG COMPOUND" xref: Beilstein:11213521 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:58550 is_a: CHEBI:22205 [Term] id: CHEBI:17312 name: N(1)-acetylspermine alt_id: CHEBI:21799 alt_id: CHEBI:7357 alt_id: CHEBI:12626 def: "An acetylspermine that has formula C12H28N4O." [] synonym: "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-Acetylspermine" RELATED [KEGG COMPOUND:] synonym: "C12H28N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNURVWAJRRUAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:314595 "ChEMBL COMPOUND" xref: KEGG COMPOUND:77928-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C02567 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58101 is_a: CHEBI:22205 [Term] id: CHEBI:59564 name: thermospermine def: "Propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus." [] synonym: "N-{3-[(3-aminopropyl)amino]propyl}butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-(3-(3-aminopropylamino)propyl)butane-1,4-diamine" RELATED [ChEBI:] synonym: "1,12-diamino-4,8-diazadodecane" RELATED [ChemIDplus:] synonym: "C10H26N4" RELATED FORMULA [ChEBI:] synonym: "NCCCCNCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DODDBCGMRAFLEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18669523 "PubMed citation" xref: CiteXplore:479149 "PubMed citation" xref: ChemIDplus:70862-11-2 "CAS Registry Number" xref: Beilstein:2236642 "Beilstein Registry Number" is_a: CHEBI:39474 is_a: CHEBI:39166 relationship: is_conjugate_base_of CHEBI:59903 [Term] id: CHEBI:64860 name: aminopropylcadaverine def: "A polyazaalkane that is the 1,4,11-triaza derivative of undecane." [] synonym: "N-(3-Aminopropyl)cadaverine" RELATED [ChemIDplus:] synonym: "N-(3-aminopropyl)pentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-aminopropyl)-1,5-pentanediamine" RELATED [HMDB:] synonym: "N-3-aminopropyl-1,5-diaminopentane" RELATED [HMDB:] synonym: "3-Apcad" RELATED [ChemIDplus:] synonym: "C8H21N3" RELATED FORMULA [ChEBI:] synonym: "NCCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1065 "MetaCyc" xref: CiteXplore:3514574 "PubMed citation" xref: CiteXplore:14982633 "PubMed citation" xref: ChEMBL:246189 "ChEMBL COMPOUND" xref: KEGG COMPOUND:56-19-9 "CAS Registry Number" xref: CiteXplore:6362672 "PubMed citation" xref: CiteXplore:2689281 "PubMed citation" xref: CiteXplore:9760751 "PubMed citation" xref: CiteXplore:8961564 "PubMed citation" xref: Reaxys:1739675 "Reaxys Registry Number" xref: CiteXplore:4030739 "PubMed citation" xref: KEGG COMPOUND:C16565 "KEGG COMPOUND" xref: HMDB:HMDB12189 "HMDB" xref: CiteXplore:12121990 "PubMed citation" xref: CiteXplore:6438117 "PubMed citation" xref: CiteXplore:3122732 "PubMed citation" xref: ChemIDplus:56-19-9 "CAS Registry Number" xref: CiteXplore:6746590 "PubMed citation" xref: CiteXplore:6214545 "PubMed citation" is_a: CHEBI:39474 is_a: CHEBI:38751 relationship: is_conjugate_base_of CHEBI:64858 [Term] id: CHEBI:23666 name: diamine synonym: "diamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50047 [Term] id: CHEBI:35414 name: N-acetyldiamine alt_id: CHEBI:7199 alt_id: CHEBI:13791 alt_id: CHEBI:21606 synonym: "N-acetyldiamines" RELATED [ChEBI:] synonym: "N-Acetyldiamine" EXACT [KEGG COMPOUND:] synonym: "an N-acetyldiamine" RELATED [UniProt:] xref: KEGG COMPOUND:C02297 "KEGG COMPOUND" is_a: CHEBI:23666 [Term] id: CHEBI:17768 name: N-acetylputrescine alt_id: CHEBI:7222 alt_id: CHEBI:21629 alt_id: CHEBI:12473 def: "A N-acetyldiamine that has formula C6H14N2O." [] synonym: "N-(4-aminobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylputrescine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:228103 "ChEMBL COMPOUND" xref: KEGG COMPOUND:18233-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C02714 "KEGG COMPOUND" is_a: CHEBI:35414 relationship: is_conjugate_base_of CHEBI:58263 is_a: CHEBI:26406 [Term] id: CHEBI:35410 name: primary diamine alt_id: CHEBI:8408 alt_id: CHEBI:26264 def: "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups." [] synonym: "primary diamines" EXACT IUPAC_NAME [IUPAC:] synonym: "primary diamines" RELATED [ChEBI:] synonym: "Primary diamine" EXACT [KEGG COMPOUND:] synonym: "H4N2R" RELATED FORMULA [ChEBI:] synonym: "N[*]N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02311 "KEGG COMPOUND" is_a: CHEBI:23666 [Term] id: CHEBI:35411 name: alkane-alpha,omega-diamine alt_id: CHEBI:22316 alt_id: CHEBI:10204 alt_id: CHEBI:13775 alt_id: CHEBI:2577 alt_id: CHEBI:13808 synonym: "alkane-alpha,omega-diamines" RELATED [ChEBI:] synonym: "alpha,omega-Diamine" RELATED [KEGG COMPOUND:] synonym: "Alkane-alpha,omega-diamine" EXACT [KEGG COMPOUND:] synonym: "H4N2(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02896 "KEGG COMPOUND" xref: KEGG COMPOUND:C03687 "KEGG COMPOUND" is_a: CHEBI:35410 is_a: CHEBI:46687 [Term] id: CHEBI:17148 name: putrescine alt_id: CHEBI:14972 alt_id: CHEBI:45092 alt_id: CHEBI:8650 alt_id: CHEBI:26405 def: "A four-carbon alkane-alpha,omega-diamine." [] synonym: "H2N(CH2)4NH2" RELATED [NIST Chemistry WebBook:] synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Putreszin" RELATED [ChEBI:] synonym: "putrescina" RELATED [ChEBI:] synonym: "1,4-butylenediamine" RELATED [ChemIDplus:] synonym: "butylenediamine" RELATED [ChemIDplus:] synonym: "Putrescin" RELATED [ChEBI:] synonym: "Tetramethylendiamin" RELATED [ChEBI:] synonym: "1,4-tetramethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,4-DIAMINOBUTANE" RELATED [PDBeChem:] synonym: "Tetramethylenediamine" RELATED [KEGG COMPOUND:] synonym: "Putrescine" EXACT [KEGG COMPOUND:] synonym: "1,4-Butanediamine" RELATED [KEGG COMPOUND:] synonym: "C4H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-60-1 "CAS Registry Number" xref: Beilstein:605282 "Beilstein Registry Number" xref: Gmelin:1715 "Gmelin Registry Number" xref: ChEMBL:171335 "ChEMBL COMPOUND" xref: PDBeChem:PUT "PDBeChem" xref: KEGG COMPOUND:110-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C00134 "KEGG COMPOUND" xref: ChemIDplus:110-60-1 "CAS Registry Number" is_a: CHEBI:35411 relationship: is_conjugate_base_of CHEBI:326268 [Term] id: CHEBI:48006 name: gamma-glutamylputrescine relationship: has_functional_parent CHEBI:17148 is_a: CHEBI:24315 [Term] id: CHEBI:48005 name: gamma-L-glutamylputrescine def: "A gamma-glutamylputrescine that has formula C9H19N3O3." [] synonym: "gamma-L-Glutamylputrescine" EXACT [KEGG COMPOUND:] synonym: "N(5)-(4-aminobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "NCCCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15699 "KEGG COMPOUND" is_a: CHEBI:48006 relationship: is_conjugate_base_of CHEBI:58731 [Term] id: CHEBI:26406 name: N-substituted putrescine synonym: "putrescines" RELATED [ChEBI:] synonym: "N-substituted putrescines" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17148 is_a: CHEBI:50441 [Term] id: CHEBI:17417 name: N-caffeoylputrescine alt_id: CHEBI:21684 alt_id: CHEBI:7254 alt_id: CHEBI:12494 def: "A N-substituted putrescine that has formula C13H18N2O3." [] synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide" RELATED [ChEBI:] synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Caffeoylputrescine" EXACT [KEGG COMPOUND:] synonym: "C13H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KTZNZCYTXQYEHT-GQCTYLIASA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:58138 is_a: CHEBI:26406 [Term] id: CHEBI:17902 name: N-carbamoylputrescine alt_id: CHEBI:7258 alt_id: CHEBI:21691 alt_id: CHEBI:12594 alt_id: CHEBI:12497 def: "An N-substituted putrescine where the N-substituent is a carbamoyl group." [] synonym: "1-(4-aminobutyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Carbamoylputrescine" EXACT [KEGG COMPOUND:] synonym: "N-carbamoylputrescine" EXACT [ChEBI:] synonym: "C5H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00436 "KEGG COMPOUND" xref: KEGG COMPOUND:6851-51-0 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58318 is_a: CHEBI:26406 [Term] id: CHEBI:17166 name: N-methylputrescine alt_id: CHEBI:12610 alt_id: CHEBI:7323 alt_id: CHEBI:21771 def: "An N-monosubstituted putrescine where the N-substituent is methyl." [] synonym: "N-methylbutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylputrescine" EXACT [KEGG COMPOUND:] synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02723 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58039 is_a: CHEBI:26406 [Term] id: CHEBI:50430 name: N-(3-carboxypropanoyl)-N-hydroxyputrescine def: "A N-substituted putrescine that has formula C8H16N2O4." [] synonym: "4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HSP" RELATED [ChEBI:] synonym: "N-hydroxy-N-succinylputrescine" RELATED [ChEBI:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HJMSTRBGVUJGAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26406 is_a: CHEBI:25384 [Term] id: CHEBI:50435 name: N-hydroxyputrescine def: "A N-substituted putrescine that has formula C4H12N2O." [] synonym: "N-hydroxybutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12N2O" RELATED FORMULA [ChEBI:] synonym: "NCCCCNO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BKPWWGCYCSOYNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6536-85-2 "CAS Registry Number" xref: Beilstein:2423955 "Beilstein Registry Number" is_a: CHEBI:26406 [Term] id: CHEBI:18127 name: cadaverine alt_id: CHEBI:3288 alt_id: CHEBI:44370 alt_id: CHEBI:13928 alt_id: CHEBI:22974 def: "A straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue." [] synonym: "pentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-pentamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "DAPE" RELATED [ChEBI:] synonym: "1,5-Pentanediamine" RELATED [KEGG COMPOUND:] synonym: "Cadaverine" EXACT [KEGG COMPOUND:] synonym: "1,5-Diaminopentane" RELATED [KEGG COMPOUND:] synonym: "Pentamethylenediamine" RELATED [KEGG COMPOUND:] synonym: "PENTANE-1,5-DIAMINE" RELATED [PDBeChem:] synonym: "C5H14N2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cadaverine "Wikipedia" xref: CiteXplore:17439666 "PubMed citation" xref: HMDB:HMDB02322 "HMDB" xref: ChemIDplus:1697256 "Beilstein Registry Number" xref: NIST Chemistry WebBook:462-94-2 "CAS Registry Number" xref: ChemIDplus:462-94-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Reaxys:1697256 "Reaxys Registry Number" xref: MetaCyc:CADAVERINE "MetaCyc" xref: ChEMBL:295271 "ChEMBL COMPOUND" xref: KEGG COMPOUND:462-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01672 "KEGG COMPOUND" xref: PDBeChem:N2P "PDBeChem" xref: Gmelin:2310 "Gmelin Registry Number" is_a: CHEBI:35411 relationship: is_conjugate_base_of CHEBI:58384 relationship: has_role CHEBI:26619 [Term] id: CHEBI:50442 name: N-substituted cadaverine is_a: CHEBI:50441 relationship: has_functional_parent CHEBI:18127 [Term] id: CHEBI:50440 name: N-hydroxycadaverine def: "A N-substituted cadaverine that has formula C5H14N2O." [] synonym: "N-hydroxypentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H14N2O" RELATED FORMULA [ChEBI:] synonym: "NCCCCCNO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKZVBUBAAGCLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1734399 "Beilstein Registry Number" is_a: CHEBI:50442 [Term] id: CHEBI:50443 name: N-(3-carboxypropanoyl)-N-hydroxycadaverine def: "A N-substituted cadaverine that has formula C9H18N2O4." [] synonym: "HSC" RELATED [ChEBI:] synonym: "4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-N-succinylcadaverine" RELATED [ChEBI:] synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:] synonym: "NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VUXMGAKZQBQIAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:338025 "ChEMBL COMPOUND" xref: Beilstein:5865747 "Beilstein Registry Number" is_a: CHEBI:50442 [Term] id: CHEBI:30347 name: ethylenediamine def: "An alkane-alpha,omega-diamine in which the alkane is ethane." [] synonym: "en" RELATED [IUPAC:] synonym: "ethylenediamine" EXACT [IUPAC:] synonym: "1,2-ethanediamine" RELATED [IUPAC:] synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N2" RELATED FORMULA [ChEBI:] synonym: "NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3692019 "PubMed citation" xref: Beilstein:605263 "Beilstein Registry Number" xref: ChEMBL:155080 "ChEMBL COMPOUND" xref: ChemIDplus:107-15-3 "CAS Registry Number" xref: Gmelin:1098 "Gmelin Registry Number" xref: KEGG DRUG:D01114 "KEGG DRUG" xref: CiteXplore:21616561 "PubMed citation" xref: NIST Chemistry WebBook:107-15-3 "CAS Registry Number" xref: Wikipedia:Ethylenediamine "Wikipedia" is_a: CHEBI:35411 relationship: has_parent_hydride CHEBI:42266 [Term] id: CHEBI:31577 name: ethylenediamine derivatives relationship: has_functional_parent CHEBI:30347 is_a: CHEBI:50047 [Term] id: CHEBI:6762 name: mepyramine def: "An ethylenediamine derivative that has formula C17H23N3O." [] synonym: "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "Mepyramine" EXACT [KEGG COMPOUND:] synonym: "Pyrilamine" RELATED [KEGG COMPOUND:] synonym: "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "pyranisamine" RELATED [ChemIDplus:] synonym: "N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:91-84-9 "CAS Registry Number" xref: ChemIDplus:91-84-9 "CAS Registry Number" xref: Wikipedia:Pyrilamine "Wikipedia" xref: NIST Chemistry WebBook:91-84-9 "CAS Registry Number" xref: ChEMBL:110661 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11798 "KEGG COMPOUND" xref: Gmelin:877512 "Gmelin Registry Number" xref: Beilstein:269019 "Beilstein Registry Number" relationship: has_role CHEBI:37955 is_a: CHEBI:31577 [Term] id: CHEBI:32850 name: N,N,N',N'-tetramethylethylenediamine def: "A tertiary amine base widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation." [] synonym: "N,N,N',N'-tetramethylethylenediamine" EXACT [ChemIDplus:] synonym: "TEMED" RELATED [ChEBI:] synonym: "tetramethyldiaminoethane" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "tmen" RELATED [IUPAC:] synonym: "TMEDA" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWYHDKDOAIKMQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-18-9 "CAS Registry Number" xref: ChemIDplus:110-18-9 "CAS Registry Number" xref: Beilstein:1732991 "Beilstein Registry Number" xref: Gmelin:2707 "Gmelin Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:31577 [Term] id: CHEBI:42191 name: ethylenediaminetetraacetic acid alt_id: CHEBI:4735 alt_id: CHEBI:42189 alt_id: CHEBI:30378 def: "A polyamino carboxylic acid that has formula C10H16N2O8." [] synonym: "edetic acid" RELATED INN [ChemIDplus:] synonym: "Acide ethylenediaminetetracetique" RELATED [ChemIDplus:] synonym: "acido edetico" RELATED INN [ChemIDplus:] synonym: "ethylenediaminetetraacetate" RELATED [IUPAC:] synonym: "edta" RELATED [IUPAC:] synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" RELATED [IUPAC:] synonym: "acidum edeticum" RELATED INN [ChemIDplus:] synonym: "EDTA, ion(4-)" RELATED [ChemIDplus:] synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" RELATED [ChemIDplus:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acide edetique" RELATED INN [ChemIDplus:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylenediaminetetraacetic acid" EXACT [KEGG COMPOUND:] synonym: "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)" RELATED [NIST Chemistry WebBook:] synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC:] synonym: "H4edta" RELATED [IUPAC:] synonym: "Edetic acid" RELATED [KEGG COMPOUND:] synonym: "EDTA" RELATED [KEGG COMPOUND:] synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" RELATED [PDBeChem:] synonym: "C10H16N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3914756 "Beilstein Registry Number" xref: Beilstein:1716295 "Beilstein Registry Number" xref: Wikipedia:Edetate "Wikipedia" xref: Gmelin:144943 "Gmelin Registry Number" xref: DrugBank:DB00974 "DrugBank" xref: ChemIDplus:150-43-6 "CAS Registry Number" xref: ChEMBL:165917 "ChEMBL COMPOUND" xref: KEGG COMPOUND:60-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00284 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-00-4 "CAS Registry Number" xref: ChemIDplus:60-00-4 "CAS Registry Number" xref: PDBeChem:EDT "PDBeChem" relationship: has_role CHEBI:38161 relationship: has_role CHEBI:50247 relationship: has_role CHEBI:50249 is_a: CHEBI:60892 relationship: is_conjugate_acid_of CHEBI:63131 relationship: is_conjugate_acid_of CHEBI:64755 is_a: CHEBI:35742 is_a: CHEBI:31577 [Term] id: CHEBI:6820 name: methapyrilene def: "A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group." [] synonym: "Pyrathyn" RELATED BRAND_NAME [DrugBank:] synonym: "Semikon" RELATED BRAND_NAME [DrugBank:] synonym: "Methapyrilene" EXACT [KEGG COMPOUND:] synonym: "Restryl" RELATED BRAND_NAME [DrugBank:] synonym: "Pyrinistab" RELATED BRAND_NAME [DrugBank:] synonym: "Pyrinistol" RELATED BRAND_NAME [DrugBank:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Histadyl" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine" RELATED [IUPAC:] synonym: "methypyrilene" RELATED [ChEBI:] synonym: "Paradormalene" RELATED BRAND_NAME [DrugBank:] synonym: "Histadyl" RELATED BRAND_NAME [DrugBank:] synonym: "Pyrathyn" RELATED [ChemIDplus:] synonym: "Lullamin" RELATED [NIST Chemistry WebBook:] synonym: "Rest-on" RELATED BRAND_NAME [DrugBank:] synonym: "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine" RELATED [ChemIDplus:] synonym: "thenylpyramine" RELATED [ChemIDplus:] synonym: "Sleepwell" RELATED BRAND_NAME [DrugBank:] synonym: "Thionylan" RELATED BRAND_NAME [DrugBank:] synonym: "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "Lullamin" RELATED BRAND_NAME [DrugBank:] synonym: "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "Thenylene" RELATED BRAND_NAME [DrugBank:] synonym: "C14H19N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HNJJXZKZRAWDPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:91-80-5 "CAS Registry Number" xref: Beilstein:220729 "Beilstein Registry Number" xref: ChemIDplus:91-80-5 "CAS Registry Number" xref: KEGG COMPOUND:91-80-5 "CAS Registry Number" xref: DrugBank:DB04819 "DrugBank" xref: KEGG COMPOUND:C11114 "KEGG COMPOUND" xref: Patent:US2581868 "Patent" xref: ChEMBL:935863 "ChEMBL COMPOUND" relationship: has_role CHEBI:37955 is_a: CHEBI:31577 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50903 [Term] id: CHEBI:30991 name: tris(ethylenediamine)iron(3+) def: "An ethylenediamine derivative that has formula C6H24FeN6." [] synonym: "[FeEn3](3+)" RELATED [MolBase:] synonym: "[Fe(en)3](3+)" RELATED [IUPAC:] synonym: "tris(ethylenediamine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(ethylenediamine)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H24FeN6" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLOZXXSIEHRGPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:985414 "Gmelin Registry Number" xref: MolBase:112 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:31577 [Term] id: CHEBI:4877 name: ethambutol alt_id: CHEBI:659237 alt_id: CHEBI:133410 alt_id: CHEBI:678172 def: "Ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone." [] synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol" RELATED [ChemIDplus:] synonym: "(+)-ethambutol" RELATED [ChEBI:] synonym: "EMB" RELATED [ChEBI:] synonym: "(S,S)-ethambutol" RELATED [ChEBI:] synonym: "(+)-S,S-ethambutol" RELATED [ChemIDplus:] synonym: "etambutol" RELATED INN [ChemIDplus:] synonym: "ethambutol" RELATED INN [ChemIDplus:] synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "ethambutolum" RELATED INN [ChemIDplus:] synonym: "(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol" RELATED [ChEBI:] synonym: "Ethambutol" EXACT [KEGG COMPOUND:] synonym: "(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S-Ethambutol" RELATED [ChEMBL:] synonym: "C10H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](CO)NCCN[C@@H](CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06984 "KEGG COMPOUND" xref: Wikipedia:Ethambutol "Wikipedia" xref: KEGG COMPOUND:74-55-5 "CAS Registry Number" xref: DrugBank:DB00330 "DrugBank" xref: ChemIDplus:74-55-5 "CAS Registry Number" xref: Beilstein:6312870 "Beilstein Registry Number" xref: KEGG DRUG:D07925 "KEGG DRUG" xref: ChEMBL:167617 "ChEMBL COMPOUND" xref: ChEMBL:19524332 "PubMed citation" xref: ChEMBL:12182855 "PubMed citation" xref: ChEMBL:14695841 "PubMed citation" xref: ChEMBL:10649975 "PubMed citation" xref: ChEMBL:17315960 "PubMed citation" xref: ChEMBL:17851083 "PubMed citation" xref: ChEMBL:17331717 "PubMed citation" xref: ChEMBL:16870429 "PubMed citation" xref: ChEMBL:17239593 "PubMed citation" xref: ChEMBL:17210775 "PubMed citation" xref: ChEMBL:16759086 "PubMed citation" xref: ChEMBL:14698152 "PubMed citation" xref: ChEMBL:17562368 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:17276683 "PubMed citation" xref: ChEMBL:16005211 "PubMed citation" xref: ChEMBL:15225698 "PubMed citation" xref: ChEMBL:10966749 "PubMed citation" xref: ChEMBL:3934384 "PubMed citation" xref: ChEMBL:17888665 "PubMed citation" xref: ChEMBL:19648006 "PubMed citation" is_a: CHEBI:23981 is_a: CHEBI:31577 relationship: has_role CHEBI:33231 [Term] id: CHEBI:2659 name: aminophylline is_a: CHEBI:60004 relationship: has_part CHEBI:28177 relationship: has_part CHEBI:30347 relationship: has_role CHEBI:35523 [Term] id: CHEBI:15725 name: trimethylenediamine alt_id: CHEBI:14901 alt_id: CHEBI:39528 alt_id: CHEBI:11166 alt_id: CHEBI:26285 alt_id: CHEBI:519 def: "Organic compound comprising a propane skeleton with amino substituents at positions 1 and 3." [] synonym: "tn" RELATED [IUPAC:] synonym: "propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-DIAMINOPROPANE" RELATED [PDBeChem:] synonym: "Propane-1,3-diamine" RELATED [KEGG COMPOUND:] synonym: "1,3-Propanediamine" RELATED [KEGG COMPOUND:] synonym: "Trimethylenediamine" EXACT [KEGG COMPOUND:] synonym: "1,3-Diaminopropane" RELATED [KEGG COMPOUND:] synonym: "C3H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:109-76-2 "CAS Registry Number" xref: Gmelin:1298 "Gmelin Registry Number" xref: ChEMBL:392993 "ChEMBL COMPOUND" xref: CiteXplore:10930630 "PubMed citation" xref: HMDB:HMDB00002 "HMDB" xref: ChemIDplus:109-76-2 "CAS Registry Number" xref: Beilstein:605277 "Beilstein Registry Number" xref: PDBeChem:13D "PDBeChem" xref: KEGG COMPOUND:109-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C00986 "KEGG COMPOUND" is_a: CHEBI:35411 relationship: is_conjugate_base_of CHEBI:57484 [Term] id: CHEBI:39618 name: hexane-1,6-diamine def: "A C6 alkane-alpha,omega-diamine" [] synonym: "1,6-hexanediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,6-hexamethylenediamine" RELATED [ChemIDplus:] synonym: "diaminohexane" RELATED [ChEBI:] synonym: "1,6-diaminohexane" RELATED [ChemIDplus:] synonym: "1,6-hexylenediamine" RELATED [ChemIDplus:] synonym: "HEX-NH2" RELATED [ChEBI:] synonym: "hexamethylene diamine" RELATED [ChemIDplus:] synonym: "1,6-diamino-n-hexane" RELATED [NIST Chemistry WebBook:] synonym: "hexylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "HEXANE-1,6-DIAMINE" EXACT [PDBeChem:] synonym: "H2N(CH2)6NH2" RELATED [NIST Chemistry WebBook:] synonym: "HMDA" RELATED [ChemIDplus:] synonym: "hexamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "hexane-1,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQMVNRVTILPCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:16D "PDBeChem" xref: NIST Chemistry WebBook:124-09-4 "CAS Registry Number" xref: ChEMBL:207905 "ChEMBL COMPOUND" xref: Gmelin:2578 "Gmelin Registry Number" xref: ChemIDplus:1098307 "Beilstein Registry Number" xref: CiteXplore:6182245 "PubMed citation" xref: ChemIDplus:124-09-4 "CAS Registry Number" is_a: CHEBI:35411 relationship: has_parent_hydride CHEBI:29021 [Term] id: CHEBI:53649 name: N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane def: "An N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent." [] synonym: "2-[(6-aminohexyl)amino]-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-DNCP-HEX-NH2" RELATED [ChEBI:] synonym: "C13H18N4O6" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N4O6/c14-5-3-1-2-4-6-15-12-10(13(18)19)7-9(16(20)21)8-11(12)17(22)23/h7-8,15H,1-6,14H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=PEGSMPHAYGPKIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6534043 "Beilstein Registry Number" xref: CiteXplore:6182245 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:22723 is_a: CHEBI:50441 relationship: has_functional_parent CHEBI:39618 [Term] id: CHEBI:63123 name: N(1),N(6)-bis-DNCP-1,6-hexanediamine def: "An N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions." [] synonym: "2,2'-(hexane-1,6-diyldiimino)bis(3,5-dinitrobenzoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)-1,6-hexanediamine" RELATED [ChEBI:] synonym: "N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)hexane-1,6-diamine" RELATED [ChEBI:] synonym: "N(1),N(6)-bis-DNCP-hexane-1,6-diamine" RELATED [ChEBI:] synonym: "C20H20N6O12" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N6O12/c27-19(28)13-7-11(23(31)32)9-15(25(35)36)17(13)21-5-3-1-2-4-6-22-18-14(20(29)30)8-12(24(33)34)10-16(18)26(37)38/h7-10,21-22H,1-6H2,(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=OKONRXVXCMMCHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4093152 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:22723 is_a: CHEBI:50441 relationship: has_functional_parent CHEBI:39618 [Term] id: CHEBI:35413 name: methanediamine def: "A primary diamine that has formula CH6N2." [] synonym: "diaminomethane" RELATED [ChemIDplus:] synonym: "methanediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6N2" RELATED FORMULA [ChEBI:] synonym: "NCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6N2/c2-1-3/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:163933 "Gmelin Registry Number" xref: Beilstein:1696889 "Beilstein Registry Number" xref: ChemIDplus:2372-88-5 "CAS Registry Number" is_a: CHEBI:35410 is_a: CHEBI:35412 is_a: CHEBI:64708 [Term] id: CHEBI:30630 name: propylenediamine def: "A diamine that has formula C3H10N2." [] synonym: "1,2-propanediamine" RELATED [IUPAC:] synonym: "pn" RELATED [IUPAC:] synonym: "propylenediamine" EXACT [IUPAC:] synonym: "1,2-Diaminopropane" RELATED [ChemIDplus:] synonym: "propane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25709 "Gmelin Registry Number" xref: Beilstein:605274 "Beilstein Registry Number" xref: ChEMBL:843343 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-90-0 "CAS Registry Number" xref: ChemIDplus:78-90-0 "CAS Registry Number" is_a: CHEBI:23666 [Term] id: CHEBI:5962 name: irgarol 1051 def: "A diamine that has formula C11H19N5S." [] synonym: "Cybutryne" RELATED [ChemIDplus:] synonym: "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Irgarol 1051" RELATED BRAND_NAME [ChEBI:] synonym: "C11H19N5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28159-98-0 "CAS Registry Number" xref: Beilstein:792218 "Beilstein Registry Number" xref: KEGG COMPOUND:C10927 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30259 is_a: CHEBI:23666 relationship: has_role CHEBI:51076 [Term] id: CHEBI:51079 name: GS26575 def: "A diamine that has formula C8H15N5S." [] synonym: "M1" RELATED [ChEBI:] synonym: "N-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylthio-4-tert-butylamino-6-amino-s-triazine" RELATED [ChEBI:] synonym: "C8H15N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(N)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:30125-65-6 "CAS Registry Number" xref: Beilstein:516009 "Beilstein Registry Number" is_a: CHEBI:23666 relationship: has_parent_hydride CHEBI:30259 relationship: has_role CHEBI:51076 relationship: has_role CHEBI:25212 [Term] id: CHEBI:51083 name: M3 def: "A diamine that has formula C12H23N5S." [] synonym: "N,N'-di-tert-butyl-6-methylthiol-s-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "N,N'-di-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N5S/c1-11(2,3)16-8-13-9(17-12(4,5)6)15-10(14-8)18-7/h1-7H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=VONUTDHPPXOPTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:614667 "Beilstein Registry Number" xref: Beilstein:5498-16-8 "CAS Registry Number" is_a: CHEBI:23666 relationship: has_role CHEBI:51076 relationship: has_parent_hydride CHEBI:30259 relationship: has_role CHEBI:25212 [Term] id: CHEBI:51112 name: 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde def: "A diamine that has formula C11H19N5OS." [] synonym: "M2" RELATED [ChEBI:] synonym: "3-{[4-(tert-butylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N5OS" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=XDHRLUOJUPMUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:30259 is_a: CHEBI:23666 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:51076 [Term] id: CHEBI:8356 name: pramipexole def: "A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively." [] synonym: "pramipexole" RELATED INN [WHO MedNet:] synonym: "2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-" RELATED [ChemIDplus:] synonym: "pramipexolum" RELATED INN [WHO MedNet:] synonym: "pramipexole" RELATED INN [ChemIDplus:] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "pramipexol" RELATED INN [WHO MedNet:] synonym: "(-)-Pramipexole" RELATED [ChemIDplus:] synonym: "C10H17N3S" RELATED FORMULA [ChEBI:] synonym: "CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104632-26-0 "CAS Registry Number" xref: Beilstein:6479326 "Beilstein Registry Number" xref: Patent:EP186087 "Patent" xref: ChEMBL:188815 "ChEMBL COMPOUND" xref: KEGG DRUG:D05575 "KEGG DRUG" xref: Wikipedia:Pramipexole "Wikipedia" xref: DrugBank:DB00413 "DrugBank" xref: Patent:US4886812 "Patent" is_a: CHEBI:37947 is_a: CHEBI:23666 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:51065 relationship: is_conjugate_base_of CHEBI:63218 [Term] id: CHEBI:51344 name: benzathine def: "A diamine that has formula C16H20N2." [] synonym: "N,N'-dibenzylethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-dibenzylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "DBED" RELATED [ChemIDplus:] synonym: "N,N'-dibenzyl-1,2-ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,2-bis(benzylamino)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C16H20N2" RELATED FORMULA [ChEBI:] synonym: "C(CNCc1ccccc1)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:425745 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:140-28-3 "CAS Registry Number" xref: Beilstein:786668 "Beilstein Registry Number" xref: Gmelin:1224731 "Gmelin Registry Number" xref: ChemIDplus:140-28-3 "CAS Registry Number" xref: Patent:DE98031 "Patent" xref: Patent:US2773098 "Patent" is_a: CHEBI:23666 relationship: is_conjugate_base_of CHEBI:51346 [Term] id: CHEBI:51402 name: phenylenediamine def: "A benzene substituted with two amino groups." [] synonym: "diaminobenzene" RELATED [ChEBI:] synonym: "benzenediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23666 [Term] id: CHEBI:34043 name: 1,2-phenylenediamine def: "Benzene substituted with two amino groups ortho to each other." [] synonym: "2-Phenylene diamine" RELATED [KEGG COMPOUND:] synonym: "2-Aminoaniline" RELATED [ChemIDplus:] synonym: "o-Phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "1,2-Diaminobenzene" RELATED [KEGG COMPOUND:] synonym: "benzene-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylene-1,2-dimaine" RELATED [ChEBI:] synonym: "OPDA" RELATED [ChemIDplus:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GEYOCULIXLDCMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606074 "Beilstein Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: NIST Chemistry WebBook:95-54-5 "CAS Registry Number" xref: KEGG COMPOUND:95-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14402 "KEGG COMPOUND" xref: ChemIDplus:95-54-5 "CAS Registry Number" xref: ChEMBL:211490 "ChEMBL COMPOUND" is_a: CHEBI:51402 relationship: has_parent_hydride CHEBI:16716 [Term] id: CHEBI:8092 name: 1,3-phenylenediamine def: "Benzene substituted at positions 1 and 3 with amino functions." [] synonym: "m-Diaminobenzene" RELATED [KEGG COMPOUND:] synonym: "3-Aminoaniline" RELATED [ChemIDplus:] synonym: "1,3-Benzenediamine" RELATED [KEGG COMPOUND:] synonym: "3-Phenylenediamine" RELATED [ChemIDplus:] synonym: "1,3-Diaminobenzene" RELATED [ChemIDplus:] synonym: "m-Phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "benzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cccc(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZCQRUWWHSTZEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:108-45-2 "CAS Registry Number" xref: ChemIDplus:108-45-2 "CAS Registry Number" xref: Beilstein:471357 "Beilstein Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: KEGG COMPOUND:C02454 "KEGG COMPOUND" xref: ChEMBL:1119798 "ChEMBL COMPOUND" xref: KEGG COMPOUND:25265-76-3 "CAS Registry Number" xref: NIST Chemistry WebBook:108-45-2 "CAS Registry Number" is_a: CHEBI:51402 [Term] id: CHEBI:51403 name: 1,4-phenylenediamine alt_id: CHEBI:521550 def: "Benzene substituted at positions 1 and 4 with amino functions." [] synonym: "paraphenylene-diamine" RELATED [ChEBI:] synonym: "p-Phenylenediamine" RELATED [ChemIDplus:] synonym: "4-Aminoaniline" RELATED [ChemIDplus:] synonym: "pPDA" RELATED [ChEBI:] synonym: "PPD" RELATED [ChEBI:] synonym: "1,4-Benzenediamine" RELATED [ChemIDplus:] synonym: "p-phenylenediamine base" RELATED [ChEBI:] synonym: "para-phenylenediamine" RELATED [ChEBI:] synonym: "p-Diaminobenzene" RELATED [ChemIDplus:] synonym: "PPDA" RELATED [ChEBI:] synonym: "benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenylenediamine" RELATED [ChEMBL:] synonym: "C6H8N2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CBCKQZAAMUWICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106-50-3 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:15462465 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: CiteXplore:18844695 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:1395635 "PubMed citation" xref: Beilstein:749029 "Beilstein Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:19469519 "PubMed citation" xref: NIST Chemistry WebBook:106-50-3 "CAS Registry Number" xref: ChEMBL:17827020 "PubMed citation" is_a: CHEBI:51402 relationship: has_role CHEBI:59174 [Term] id: CHEBI:52166 name: hydrabamine def: "A diamine that has formula C42H64N2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H64N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:125-92-8 "CAS Registry Number" is_a: CHEBI:23666 relationship: is_conjugate_base_of CHEBI:52170 [Term] id: CHEBI:53009 name: naphthalenediamine is_a: CHEBI:23666 [Term] id: CHEBI:53003 name: naphthalene-1,5-diamine def: "A naphthalenediamine compound having amino substituents in the 1- and 5-positions." [] synonym: "1,5-naphthalenediamine" RELATED [SUBMITTER:] synonym: "1,5-Naphthalenediamine" RELATED [ChemIDplus:] synonym: "1,5-Naphthylenediamine" RELATED [ChemIDplus:] synonym: "1,5-diaminonaphthalene" RELATED [SUBMITTER:] synonym: "naphthalene-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Diaminonaphthalene" RELATED [ChemIDplus:] synonym: "C10H10N2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2c(N)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQSABULTKYLFEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2243-62-1 "CAS Registry Number" xref: ChemIDplus:2243-62-1 "CAS Registry Number" xref: ChEMBL:668125 "ChEMBL COMPOUND" xref: Beilstein:907947 "Beilstein Registry Number" is_a: CHEBI:53009 relationship: has_role CHEBI:50903 [Term] id: CHEBI:50441 name: N-substituted diamine is_a: CHEBI:23666 [Term] id: CHEBI:53510 name: N-(1-naphthyl)ethylenediamine def: "An N-substituted ethylenediamine compound having 1-naphthyl as the substituent." [] synonym: "N-(1-naphthyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N2" RELATED FORMULA [ChEBI:] synonym: "NCCNc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NULAJYZBOLVQPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:551-09-7 "CAS Registry Number" xref: Beilstein:2803527 "Beilstein Registry Number" xref: ChEMBL:786046 "ChEMBL COMPOUND" is_a: CHEBI:50441 [Term] id: CHEBI:8405 name: primaquine alt_id: CHEBI:110389 def: "An 8-aminoquinoline-based drug used in the treatment of malaria and Pneumocystis pneumonia." [] synonym: "6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline" RELATED [ChemIDplus:] synonym: "primaquine" RELATED INN [KEGG DRUG:] synonym: "Neo-Quipenyl" RELATED [DrugBank:] synonym: "8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline" RELATED [NIST Chemistry WebBook:] synonym: "primaquina" RELATED INN [ChemIDplus:] synonym: "Primaquin" RELATED [ChemIDplus:] synonym: "N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Primachin" RELATED [DrugBank:] synonym: "Primachinum" RELATED [ChemIDplus:] synonym: "8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline" RELATED [ChemIDplus:] synonym: "primaquinum" RELATED INN [ChemIDplus:] synonym: "C15H21N3O" RELATED FORMULA [ChEBI:] synonym: "COc1cc(NC(C)CCCN)c2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:19337 "Beilstein Registry Number" xref: ChemIDplus:90-34-6 "CAS Registry Number" xref: Gmelin:751542 "Gmelin Registry Number" xref: CiteXplore:2210868 "PubMed citation" xref: KEGG DRUG:D08420 "KEGG DRUG" xref: DrugBank:DB01087 "DrugBank" xref: NIST Chemistry WebBook:90-34-6 "CAS Registry Number" xref: KEGG COMPOUND:C07627 "KEGG COMPOUND" xref: Wikipedia:Primaquine "Wikipedia" is_a: CHEBI:36709 is_a: CHEBI:50441 relationship: has_role CHEBI:38068 [Term] id: CHEBI:63569 name: N-isopropyl-N'-phenyl-p-phenylenediamine def: "The N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group." [] synonym: "N-isopropyl-N'-phenylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-methylethyl)-N'-phenyl-1,4-benzenediamine" RELATED [NIST Chemistry WebBook:] synonym: "4-(Isopropylamino)diphenylamine" RELATED [ChemIDplus:] synonym: "4-Anilino-N-isopropylaniline" RELATED [ChemIDplus:] synonym: "-Isopropylaminodiphenylamine" RELATED [ChemIDplus:] synonym: "N-isopropyl-N'-phenyl-1,4-phenylenediamine" RELATED [ChEBI:] synonym: "IPPD" RELATED [ChEBI:] synonym: "C15H18N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Nc1ccc(Nc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OUBMGJOQLXMSNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19338586 "PubMed citation" xref: NIST Chemistry WebBook:101-72-4 "CAS Registry Number" xref: ChEMBL:972902 "ChEMBL COMPOUND" xref: Reaxys:2213195 "Reaxys Registry Number" xref: CiteXplore:8156758 "PubMed citation" xref: ChemIDplus:101-72-4 "CAS Registry Number" xref: CiteXplore:8462307 "PubMed citation" xref: CiteXplore:8384542 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:7204095 "PubMed citation" is_a: CHEBI:50441 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:50904 [Term] id: CHEBI:53619 name: 2-methyl-1,4-phenylenediamine def: "Toluene substituted at the 2- and 5-positions with amino groups." [] synonym: "4-Amino-2-methylaniline" RELATED [ChemIDplus:] synonym: "2-methylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Toluenediamine" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-benzenediamine" RELATED [ChemIDplus:] synonym: "2,5-Diaminotoluene" RELATED [ChemIDplus:] synonym: "2,5-Toluenediamine" RELATED [ChemIDplus:] synonym: "C7H10N2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(N)ccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OBCSAIDCZQSFQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:774521 "Beilstein Registry Number" xref: CiteXplore:18844695 "PubMed citation" xref: ChemIDplus:95-70-5 "CAS Registry Number" is_a: CHEBI:23666 relationship: has_parent_hydride CHEBI:17578 [Term] id: CHEBI:63052 name: Jeffamine ED-2001 def: "A diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins." [] synonym: "O,O'-bis(2-aminopropyl) polypropylene glycol-block-polyethylene glycol-block-polypropylene glycol" RELATED [ChEBI:] synonym: "InChI=1S/C11H26N2O3/c1-9(12)6-14-4-5-16-11(3)8-15-7-10(2)13/h9-11H,4-8,12-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDSVPKGMYHANML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63066 is_a: CHEBI:23666 is_a: CHEBI:46774 relationship: has_role CHEBI:63064 [Term] id: CHEBI:38484 name: ergoline alt_id: CHEBI:23326 alt_id: CHEBI:35503 def: "An ergoline alkaloid that has formula C14H16N2." [] synonym: "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline" RELATED [IUPAC:] synonym: "ergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGUXDUPXYFCTE-ZWNOBZJWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:478-88-6 "CAS Registry Number" is_a: CHEBI:60529 is_a: CHEBI:23666 is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:584020 name: methysergide alt_id: CHEBI:6893 def: "A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches." [] synonym: "9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide" RELATED [ChemIDplus:] synonym: "(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide" RELATED [ChemIDplus:] synonym: "1-Methylmethylergonovine" RELATED [ChemIDplus:] synonym: "methysergidum" RELATED INN [ChEBI:] synonym: "Methysergide" EXACT [KEGG COMPOUND:] synonym: "(8R)-N-[1-hydroxymethyl(propyl)]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide" RELATED [ChemIDplus:] synonym: "methysergide" RELATED INN [ChEBI:] synonym: "(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide" RELATED [ChemIDplus:] synonym: "1-Methyl-D-lysergic acid butanolamide" RELATED [ChemIDplus:] synonym: "1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide" RELATED [ChemIDplus:] synonym: "methysergide" RELATED INN [ChEBI:] synonym: "metisergida" RELATED INN [ChEBI:] synonym: "1-Methyllysergic acid butanolamide" RELATED [ChemIDplus:] synonym: "C21H27N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:765986 "Beilstein Registry Number" xref: KEGG COMPOUND:C07199 "KEGG COMPOUND" xref: DrugBank:DB00247 "DrugBank" xref: ChemIDplus:361-37-5 "CAS Registry Number" xref: KEGG DRUG:D02357 "KEGG DRUG" xref: Patent:GB854569 "Patent" xref: Patent:US3113133 "Patent" is_a: CHEBI:23943 is_a: CHEBI:29347 relationship: has_parent_hydride CHEBI:38484 relationship: has_role CHEBI:48279 [Term] id: CHEBI:51164 name: lisuride def: "A monocarboxylic acid amide that has formula C20H26N4O." [] synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea" RELATED [ChemIDplus:] synonym: "lisuride" RELATED INN [WHO MedNet:] synonym: "lisuride" RELATED INN [ChemIDplus:] synonym: "lisurida" RELATED INN [WHO MedNet:] synonym: "lisuridum" RELATED INN [WHO MedNet:] synonym: "C20H26N4O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKRGVLQUQGGVSM-KBXCAEBGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4716660 "Beilstein Registry Number" xref: ChEMBL:363558 "ChEMBL COMPOUND" xref: DrugBank:DB00589 "DrugBank" xref: ChemIDplus:18016-80-3 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_parent_hydride CHEBI:38484 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:51065 [Term] id: CHEBI:4822 name: ergometrine alt_id: CHEBI:296351 def: "Lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. The maleate salt has also been used in the diagnosis of oesophageal spasm, and in a provocation test for the diagnosis of Prinzmetal's angina." [] synonym: "ergometrina" RELATED INN [ChemIDplus:] synonym: "9,10-didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide" RELATED [ChemIDplus:] synonym: "ergometrinum" RELATED INN [ChemIDplus:] synonym: "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ergometrine" EXACT [KEGG COMPOUND:] synonym: "Ergonovine" RELATED [KEGG COMPOUND:] synonym: "ergometrine" RELATED INN [ChemIDplus:] synonym: "9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide" RELATED [ChemIDplus:] synonym: "D-lysergic acid 1-hydroxymethylethylamide" RELATED [ChemIDplus:] synonym: "[8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide" RELATED [ChEBI:] synonym: "D-lysergic acid-L-propanolamide" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide" RELATED [ChemIDplus:] synonym: "N-(alpha-(hydroxymethyl)ethyl)-D-lysergamide" RELATED [ChemIDplus:] synonym: "(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide" RELATED [ChEMBL:] synonym: "C19H23N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2809920 "Patent" xref: Patent:US3141887 "Patent" xref: DrugBank:DB01253 "DrugBank" xref: KEGG DRUG:D07905 "KEGG DRUG" xref: KEGG COMPOUND:60-79-7 "CAS Registry Number" xref: Beilstein:94902 "Beilstein Registry Number" xref: Patent:US2736728 "Patent" xref: KEGG COMPOUND:C07543 "KEGG COMPOUND" xref: ChemIDplus:60-79-7 "CAS Registry Number" xref: ChEMBL:7190615 "PubMed citation" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:38484 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:33295 [Term] id: CHEBI:60527 name: O-(cyclohexanecarbonyl)lysergol def: "Lysergol esterified with cyclohexanecarboxylic acid." [] synonym: "O-cyclohexanoyl-lysergol" RELATED [ChEBI:] synonym: "(6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N2O2/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3/t15-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHINDOWVGVTFBF-QVKFZJNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6001868 "Beilstein Registry Number" xref: ChEMBL:758388 "ChEMBL COMPOUND" is_a: CHEBI:50754 relationship: has_parent_hydride CHEBI:38484 [Term] id: CHEBI:64673 name: fumigaclavine C def: "An ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position." [] synonym: "(8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSICWVVWEXKSBD-LFAYTRTRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678866 "PubMed citation" xref: CiteXplore:16023606 "PubMed citation" xref: ChemIDplus:62867-47-4 "CAS Registry Number" xref: Reaxys:19760287 "Reaxys Registry Number" xref: CiteXplore:16902860 "PubMed citation" xref: CiteXplore:21762706 "PubMed citation" xref: CiteXplore:16557450 "PubMed citation" xref: CiteXplore:350117 "PubMed citation" xref: CiteXplore:16397874 "PubMed citation" xref: CiteXplore:19256529 "PubMed citation" xref: CiteXplore:15231043 "PubMed citation" xref: MetaCyc:CPD-12338 "MetaCyc" xref: CiteXplore:22344643 "PubMed citation" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:38484 relationship: has_role CHEBI:26619 is_a: CHEBI:47622 [Term] id: CHEBI:65035 name: festuclavine def: "An alkaloid that is the 6,8beta-dimethyl derivative of ergoline." [] synonym: "6,8-beta-Dimethylergoline" RELATED [ChemIDplus:] synonym: "(8beta)-6,8-dimethylergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Festuclavin" RELATED [ChemIDplus:] synonym: "(8-beta)-6,8-Dimethylergoline" RELATED [ChemIDplus:] synonym: "C16H20N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLMZMRDOMOGGFA-WDBKCZKBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:569-26-6 "CAS Registry Number" xref: CiteXplore:7084822 "PubMed citation" xref: Reaxys:87764 "Reaxys Registry Number" xref: CiteXplore:21409592 "PubMed citation" xref: CiteXplore:20735127 "PubMed citation" xref: Patent:EP0189430 "Patent" xref: Patent:WO8505634 "Patent" xref: SUBMITTER:20526482 "PubMed citation" xref: CiteXplore:21898587 "PubMed citation" xref: CiteXplore:21494745 "PubMed citation" xref: CiteXplore:20435769 "PubMed citation" xref: CiteXplore:2328483 "PubMed citation" xref: CiteXplore:4018228 "PubMed citation" xref: CiteXplore:11357427 "PubMed citation" xref: CiteXplore:19382708 "PubMed citation" xref: ChEMBL:113312 "ChEMBL COMPOUND" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:38484 relationship: is_conjugate_base_of CHEBI:65045 [Term] id: CHEBI:2215 name: 6-methylergoline def: "An ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline." [] synonym: "(-)-(5R,10R)-6-methylergoline" RELATED [ChEBI:] synonym: "6-Methylergoline" EXACT [KEGG COMPOUND:] synonym: "6-methylergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNDATQSUZGLGQT-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4255779 "Beilstein Registry Number" xref: Reaxys:4255779 "Reaxys Registry Number" xref: CiteXplore:8097540 "PubMed citation" xref: KEGG COMPOUND:C07540 "KEGG COMPOUND" xref: Beilstein:4461333 "Beilstein Registry Number" xref: CiteXplore:1671417 "PubMed citation" xref: ChEMBL:395575 "ChEMBL COMPOUND" xref: KEGG COMPOUND:109922-46-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38484 is_a: CHEBI:60529 [Term] id: CHEBI:6604 name: lysergic acid def: "An ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position." [] synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid" RELATED [ChemIDplus:] synonym: "Lysergic acid" EXACT [KEGG COMPOUND:] synonym: "C16H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAGRKAFMISFKIO-QMTHXVAHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90713 "Beilstein Registry Number" xref: ChemIDplus:82-58-6 "CAS Registry Number" xref: KEGG COMPOUND:82-58-6 "CAS Registry Number" xref: Reaxys:90713 "Reaxys Registry Number" xref: KEGG COMPOUND:C07541 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:2215 is_a: CHEBI:60529 [Term] id: CHEBI:4819 name: lysergamide def: "An ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen." [] synonym: "lysergic acid amide" RELATED [ChemIDplus:] synonym: "(+)-lysergamide" RELATED [ChemIDplus:] synonym: "Lysergamide" EXACT [KEGG COMPOUND:] synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ergine" RELATED [KEGG COMPOUND:] synonym: "9,10-didehydro-6-methylergoline-8beta-carboxamide" RELATED [ChEBI:] synonym: "C16H17N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GENAHGKEFJLNJB-QMTHXVAHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:478-94-4 "CAS Registry Number" xref: ChEMBL:482948 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09160 "KEGG COMPOUND" xref: Beilstein:90708 "Beilstein Registry Number" xref: Reaxys:90708 "Reaxys Registry Number" xref: KEGG COMPOUND:478-94-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38484 is_a: CHEBI:60529 [Term] id: CHEBI:6605 name: lysergic acid diethylamide def: "An ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine." [] synonym: "Lysergide" RELATED [KEGG COMPOUND:] synonym: "Lysergsaeurediaethylamid" RELATED [ChEBI:] synonym: "D-lysergic acid diethylamide" RELATED [ChemIDplus:] synonym: "(+)-LSD" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-D-lysergamide" RELATED [ChemIDplus:] synonym: "Lysergic acid diethylamide" EXACT [KEGG COMPOUND:] synonym: "N,N-diethyllysergamide" RELATED [NIST Chemistry WebBook:] synonym: "LSD 25" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-(+)-lysergamide" RELATED [NIST Chemistry WebBook:] synonym: "(8R)-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "LSD" RELATED [KEGG COMPOUND:] synonym: "Lysergsaeurediethylamid" RELATED [ChEBI:] synonym: "C20H25N3O" RELATED FORMULA [ChEBI:] synonym: "C20H25N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAYOSLLFUXYJDT-RDTXWAMCSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3141887 "Patent" xref: KEGG COMPOUND:C07542 "KEGG COMPOUND" xref: Patent:US2736728 "Patent" xref: Reaxys:94179 "Reaxys Registry Number" xref: Beilstein:94179 "Beilstein Registry Number" xref: ChemIDplus:50-37-3 "CAS Registry Number" xref: NIST Chemistry WebBook:50-37-3 "CAS Registry Number" xref: Patent:US2774763 "Patent" xref: KEGG COMPOUND:50-37-3 "CAS Registry Number" xref: ChEMBL:100601 "ChEMBL COMPOUND" relationship: has_role CHEBI:35499 relationship: has_functional_parent CHEBI:4819 is_a: CHEBI:60529 [Term] id: CHEBI:63617 name: pergolide alt_id: CHEBI:8020 def: "A diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction." [] synonym: "pergolide" RELATED INN [ChemIDplus:] synonym: "pergolidum" RELATED INN [ChemIDplus:] synonym: "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "pergolida" RELATED INN [ChemIDplus:] synonym: "C19H26N2S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08339 "KEGG DRUG" xref: CiteXplore:2012117 "PubMed citation" xref: Reaxys:5091461 "Reaxys Registry Number" xref: Wikipedia:Pergolide "Wikipedia" xref: ChEMBL:112494 "ChEMBL COMPOUND" xref: ChemIDplus:66104-22-1 "CAS Registry Number" xref: DrugBank:DB01186 "DrugBank" xref: CiteXplore:15180134 "PubMed citation" xref: Patent:US4166182 "Patent" xref: CiteXplore:18071034 "PubMed citation" xref: CiteXplore:16845152 "PubMed citation" xref: CiteXplore:11852289 "PubMed citation" xref: KEGG COMPOUND:C07425 "KEGG COMPOUND" xref: KEGG COMPOUND:66104-22-1 "CAS Registry Number" is_a: CHEBI:23666 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:51065 relationship: is_conjugate_base_of CHEBI:63706 [Term] id: CHEBI:35412 name: aminal def: "Compounds having two amino groups bonded to the same carbon, R2C(NR2)2." [] synonym: "aminals" RELATED [ChEBI:] synonym: "geminal diamines" RELATED [IUPAC:] synonym: "aminals" EXACT IUPAC_NAME [IUPAC:] synonym: "CN2R6" RELATED FORMULA [ChEBI:] synonym: "[*]N([*])C([*])([*])N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:3333 name: calycanthine def: "The principal alkaloid of the plant family Calycanthaceae." [] synonym: "Calycanthine" EXACT [KEGG COMPOUND:] synonym: "(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene" RELATED [IUPAC:] synonym: "(4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSYCDVWYEVUDKQ-GXRSIYKFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:595-05-1 "CAS Registry Number" xref: ChEMBL:603850 "ChEMBL COMPOUND" xref: ChemIDplus:595-05-1 "CAS Registry Number" xref: Beilstein:96568 "Beilstein Registry Number" xref: KEGG COMPOUND:C10573 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38964 is_a: CHEBI:38968 is_a: CHEBI:35412 is_a: CHEBI:38101 [Term] id: CHEBI:38970 name: calycanthidine def: "A calycanthaceous alkaloid that has formula C23H28N4." [] synonym: "1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:630371 "Beilstein Registry Number" is_a: CHEBI:38968 relationship: has_functional_parent CHEBI:38955 is_a: CHEBI:35412 is_a: CHEBI:38101 [Term] id: CHEBI:3332 name: (+)-calycanthidine def: "A calycanthidine that has formula C23H28N4." [] synonym: "(3aR,3a'R,8aS,8a'R)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Calycanthidine" RELATED [KEGG COMPOUND:] synonym: "C23H28N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-LDVJMBRRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09097 "KEGG COMPOUND" xref: Beilstein:630372 "Beilstein Registry Number" xref: KEGG COMPOUND:5516-85-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:38953 is_a: CHEBI:38970 relationship: is_enantiomer_of CHEBI:38969 [Term] id: CHEBI:38969 name: (-)-calycanthidine def: "A calycanthidine that has formula C23H28N4." [] synonym: "(3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-WBADGQHESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1230026 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:87 is_a: CHEBI:38970 relationship: is_enantiomer_of CHEBI:3332 [Term] id: CHEBI:38974 name: folicanthine def: "A calycanthaceous alkaloid that has formula C24H30N4." [] synonym: "1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1230305 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38955 is_a: CHEBI:38968 is_a: CHEBI:35412 is_a: CHEBI:38101 [Term] id: CHEBI:38973 name: (+)-folicanthine def: "A folicanthine that has formula C24H30N4." [] synonym: "(3aR,3a'R,8aS,8a'S)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-ZJZGAYNASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:583365 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38953 relationship: is_enantiomer_of CHEBI:38972 is_a: CHEBI:38974 [Term] id: CHEBI:38972 name: (-)-folicanthine def: "A folicanthine that has formula C24H30N4." [] synonym: "(3aS,3a'S,8aR,8a'R)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-MOUTVQLLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1230306 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:87 relationship: is_enantiomer_of CHEBI:38973 is_a: CHEBI:38974 [Term] id: CHEBI:41794 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine) def: "A substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings." [] synonym: "(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN" RELATED [PDBeChem:] synonym: "C24H28N4O" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBBTHHMEIPZMC-PSWAGMNNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:D19 "PDBeChem" is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 is_a: CHEBI:35412 [Term] id: CHEBI:39916 name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis\{N-[(1R)-1-methylbutyl]methanediamine\} def: "A substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings." [] synonym: "(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN" RELATED [PDBeChem:] synonym: "C28H40N4O" RELATED FORMULA [ChEBI:] synonym: "CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWOSZNMNWGRQCU-SJWRPRNESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:3AF "PDBeChem" is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 is_a: CHEBI:35412 [Term] id: CHEBI:22478 name: amino alcohol def: "An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group." [] synonym: "aminoalcohols" RELATED [ChEBI:] synonym: "aminoalcohol" RELATED [ChEBI:] synonym: "amino alcohols" RELATED [ChEBI:] is_a: CHEBI:30879 is_a: CHEBI:50047 [Term] id: CHEBI:19030 name: 1-aminopropan-2-ol is_a: CHEBI:22478 [Term] id: CHEBI:19029 name: 1-aminopropan-2-yl phosphate def: "A phosphoethanolamine that has formula C3H10NO4P." [] synonym: "1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminopropan-2-ol O-phosphate" RELATED [ChEBI:] synonym: "2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:] synonym: "CC(CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:19030 is_a: CHEBI:36711 [Term] id: CHEBI:28390 name: (R)-1-aminopropan-2-yl phosphate alt_id: CHEBI:20886 alt_id: CHEBI:4076 def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." [] synonym: "(2R)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(R)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "D-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04122 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28293 relationship: is_conjugate_acid_of CHEBI:58563 is_a: CHEBI:19029 [Term] id: CHEBI:28293 name: (S)-1-aminopropan-2-yl phosphate alt_id: CHEBI:21185 alt_id: CHEBI:6150 def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." [] synonym: "(2S)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(S)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "L-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04126 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28390 is_a: CHEBI:19029 [Term] id: CHEBI:15675 name: (2R)-1-aminopropan-2-ol alt_id: CHEBI:10963 alt_id: CHEBI:18642 alt_id: CHEBI:303 def: "A 1-aminopropan-2-ol that has R-configuration." [] synonym: "(2R)-(-)-hydroxypropylamine" RELATED [ChEBI:] synonym: "(2R)-(-)-2-hydroxypropylamine" RELATED [ChEBI:] synonym: "(R)-(-)-1-aminopropan-2-ol" RELATED [ChemIDplus:] synonym: "(R)-(-)-1-amino-2-propanol" RELATED [ChEBI:] synonym: "(2R)-1-aminopropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-1-aminopropan-2-ol" EXACT [UniProt:] synonym: "(R)-1-amino-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-aminopropan-2-ol" RELATED [ChEBI:] synonym: "(R)-1-Amino-2-propanol" RELATED [KEGG COMPOUND:] synonym: "(R)-1-Aminopropan-2-ol" RELATED [KEGG COMPOUND:] synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1718869 "Reaxys Registry Number" xref: ChemIDplus:2799-16-8 "CAS Registry Number" xref: KEGG COMPOUND:2799-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C03194 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:42677 is_a: CHEBI:19030 [Term] id: CHEBI:22501 name: aminodiol def: "An amino alcohol having two hydroxy functional groups." [] synonym: "amino diols" RELATED [ChEBI:] synonym: "aminodiols" RELATED [ChEBI:] synonym: "amino diol" RELATED [ChEBI:] is_a: CHEBI:22478 [Term] id: CHEBI:46968 name: 2-aminooctadecane-1,3-diol def: "An aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2." [] synonym: "2-aminooctadecane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H39NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKJDMGTUTTYMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1772584 "Beilstein Registry Number" is_a: CHEBI:35785 is_a: CHEBI:22501 [Term] id: CHEBI:16566 name: sphinganine alt_id: CHEBI:26737 alt_id: CHEBI:549953 alt_id: CHEBI:26736 alt_id: CHEBI:9221 alt_id: CHEBI:15099 def: "A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration." [] synonym: "octadecasphinganine" RELATED [ChemIDplus:] synonym: "D-erythro-1,3-dihydroxy-2-aminooctadecane" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" RELATED [ChemIDplus:] synonym: "D-erythro-C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "d18:0" RELATED [ChEBI:] synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" RELATED [JCBN:] synonym: "C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "D-erythro-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "Safingol" RELATED [ChemIDplus:] synonym: "Dihydrosphingosine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-1,3-dihydroxyoctadecane" RELATED [KEGG COMPOUND:] synonym: "Sphinganine" EXACT [KEGG COMPOUND:] synonym: "C18H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP01020001 "LIPID MAPS instance" xref: Beilstein:1724230 "Beilstein Registry Number" xref: ChemIDplus:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:C00836 "KEGG COMPOUND" is_a: CHEBI:46968 relationship: is_conjugate_base_of CHEBI:57817 [Term] id: CHEBI:27423 name: D-glucosylsphinganine alt_id: CHEBI:21011 alt_id: CHEBI:4175 relationship: has_functional_parent CHEBI:16566 is_a: CHEBI:36527 [Term] id: CHEBI:46961 name: phytosphingosine alt_id: CHEBI:26123 alt_id: CHEBI:31999 def: "A sphingoid that has formula C18H39NO3." [] synonym: "(2S,3S,4R)-2-aminooctadecane-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-D-Hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "Phytosphingosine" EXACT [KEGG COMPOUND:] synonym: "C18H39NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP01030001 "LIPID MAPS instance" xref: ChEMBL:500148 "ChEMBL COMPOUND" xref: Beilstein:1725301 "Beilstein Registry Number" xref: ChemIDplus:554-62-1 "CAS Registry Number" xref: KEGG COMPOUND:554-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12144 "KEGG COMPOUND" is_a: CHEBI:35785 relationship: is_conjugate_base_of CHEBI:64124 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:31998 name: phytoceramide alt_id: CHEBI:50933 def: "A ceramide that is phytosphingosine having a fatty acyl group attached to the nitrogen." [] synonym: "Ceramide II" RELATED [KEGG COMPOUND:] synonym: "Phytoceramide" EXACT [KEGG COMPOUND:] synonym: "N-Acyl-4-hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "phytoceramides" RELATED [ChEBI:] synonym: "phytoceramide" EXACT [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acylphytosphingosine" RELATED [ChEBI:] synonym: "C19H38NO4R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12145 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01030000 "LIPID MAPS instance" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:46961 [Term] id: CHEBI:52373 name: N-(2-hydroxytetracosanoyl)phytosphingosine def: "A phytoceramide that has formula C42H85NO5." [] synonym: "ceramide-3 (phytosphingosine:N-C24:2OH)" RELATED [ChEBI:] synonym: "N-(2-hydroxytetracosanoyl)-4S-hydroxysphinganine" RELATED [LIPID MAPS:] synonym: "N-(2-hydroxytetracosanoyl)-phytoceramide" RELATED [LIPID MAPS:] synonym: "Cer(t18:0/24:0(2-OH))" RELATED [LIPID MAPS:] synonym: "cer3_24" RELATED [ChEBI:] synonym: "2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H85NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFUXWVVVWGWGPQ-KGXKBISVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP02030002 "LIPID MAPS instance" is_a: CHEBI:31998 [Term] id: CHEBI:60413 name: Ins-1-P-Cer(t18:0/2-OH-24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "IPC-C (C24)" RELATED [SUBMITTER:] synonym: "IPC-3 (C24)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide C (18:0/24:0)" RELATED [ChEBI:] synonym: "inositol-P-ceramide C (C24)" RELATED [ChEBI:] synonym: "inositol-P-ceramide C" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H96NO13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39-,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHEIQLYBLPWARO-KKGXJRIFSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52373 [Term] id: CHEBI:60422 name: Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "MIPC-3 (C24)" RELATED [SUBMITTER:] synonym: "MIPC-C (C24)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide C (C24)" RELATED [ChEBI:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide C (18:0/24:0)" RELATED [ChEBI:] synonym: "C54H106NO18P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVXJHKJMUGDFHR-KRIFCYQGSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:60413 is_a: CHEBI:65000 [Term] id: CHEBI:60445 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "M(IP)2C-C (C24)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide C (C24)" RELATED [ChEBI:] synonym: "inositol phosphomannosylinositol phosphoceramide C (18:0/24:0)" RELATED [ChEBI:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-3 (C24)" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H117NO26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/t39-,40?,41?,42+,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTPDJPEDWWEHF-YAYKBFCESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60422 is_a: CHEBI:65006 [Term] id: CHEBI:52979 name: N-tetracosanoylphytosphingosine alt_id: CHEBI:52418 alt_id: CHEBI:52963 def: "A phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom." [] synonym: "cer2_24" RELATED [ChEBI:] synonym: "ceramide-2 (phytosphingosine:N-C24:0)" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H85NO4" RELATED FORMULA [ChEBI:] synonym: "C42H85NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZESJDNWGTANZCC-LFVSMIGWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31998 [Term] id: CHEBI:60410 name: Ins-1-P-Cer(t18:0/24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "inositol-P-ceramide B (18:0/24:0)" RELATED [ChEBI:] synonym: "(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-2 (C24)" RELATED [SUBMITTER:] synonym: "(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B (C24)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide B (C24)" RELATED [ChEBI:] synonym: "C48H96NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40-,42-,43-,44-,45+,46+,47+,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBGQZGVSCDFIHI-XEABWKLFSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52979 [Term] id: CHEBI:60420 name: Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base." [] synonym: "MIPC-B (C24)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide B (C24)" RELATED [ChEBI:] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide B (18:0/24:0)" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-2 (C24)" RELATED [SUBMITTER:] synonym: "C54H106NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XALIYEYAGRETKK-UVRCESRWSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:60410 is_a: CHEBI:65000 [Term] id: CHEBI:60443 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphomannosylinositol phosphoceramide B (18:0/24:0)" RELATED [ChEBI:] synonym: "inositol phosphomannosylinositol phosphoceramide B (C24)" RELATED [ChEBI:] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-2 (C24)" RELATED [SUBMITTER:] synonym: "M(IP)2C-B (C24)" RELATED [SUBMITTER:] synonym: "C60H117NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJKYEVDBCDQBN-IRUILWSFSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60420 is_a: CHEBI:65006 [Term] id: CHEBI:52980 name: N-hexacosanoylphytosphingosine alt_id: CHEBI:52964 alt_id: CHEBI:52419 def: "A phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom." [] synonym: "ceramide-2 (phytosphingosine:N-C26:0)" RELATED [ChEBI:] synonym: "cer2_26" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKRXVCWVXYHWOD-KZRDWULCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31998 [Term] id: CHEBI:60412 name: Ins-1-P-Cer(t18:0/26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide B (C26)" RELATED [ChEBI:] synonym: "inositol-P-ceramide B (18:0/26:0)" RELATED [ChEBI:] synonym: "IPC-2 (C26)" RELATED [SUBMITTER:] synonym: "(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B (C26)" RELATED [SUBMITTER:] synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42-,44-,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAWCXEGDYSBAHF-OKCLXCGZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" xref: SUBMITTER:LMSP03030002 "LIPID MAPS instance" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52980 [Term] id: CHEBI:60421 name: Man-beta1-2-Ins-1-P-Cer(t20:0/26:0) def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base." [] synonym: "mannosylinositol phosphorylceramide B (C26)" RELATED [ChEBI:] synonym: "MIPC-2 (C26)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide B (20:0/26:0)" RELATED [ChEBI:] synonym: "MIPC-B (C26)" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H114NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(62)59-44(48(63)45(61)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-57-54(69)52(67)51(66)53(68)56(57)75-58-55(70)50(65)49(64)46(42-60)74-58/h44-46,48-58,60-61,63-70H,3-43H2,1-2H3,(H,59,62)(H,71,72)/t44-,45?,46+,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOMLKAXMLRHLKP-FKDFYUAXSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:60412 is_a: CHEBI:65000 [Term] id: CHEBI:60444 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "inositol phosphomannosylinositol phosphoceramide B (C26)" RELATED [ChEBI:] synonym: "M(IP)2C-B (C26)" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-2 (C26)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide B (20:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H125NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWURVIZGOYZCSQ-MRMQQYLUSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60421 is_a: CHEBI:65006 [Term] id: CHEBI:62710 name: Man-1-2-Ins-1-P-Cer(t18:0/26:0) def: "A mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid." [] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose-inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "MIPC-B" RELATED [SUBMITTER:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-2" RELATED [SUBMITTER:] synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUBDVORXSDBQY-FVBHBDHUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:60412 is_a: CHEBI:65000 [Term] id: CHEBI:62719 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid." [] synonym: "M(IP)2C-B" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-2" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-B" RELATED [SUBMITTER:] synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMTRPPDJIYGURJ-JPCXLDSXSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62710 is_a: CHEBI:65006 [Term] id: CHEBI:59389 name: glycophytoceramide def: "A phytoceramide having at least one glycosyl group attached to either of its hydroxy groups." [] synonym: "glycophytoceramides" RELATED [ChEBI:] is_a: CHEBI:31998 [Term] id: CHEBI:466659 name: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine alt_id: CHEBI:40662 def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "KRN 7000" RELATED [ChemIDplus:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GalCer" RELATED [ChEBI:] synonym: "Galalpha-Cer(t18:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:] synonym: "C50H99NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQFKFAKEUMHBLV-BYSUZVQFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21394364 "PubMed citation" xref: CiteXplore:18586489 "PubMed citation" xref: CiteXplore:17581592 "PubMed citation" xref: CiteXplore:20080535 "PubMed citation" xref: CiteXplore:18418814 "PubMed citation" xref: CiteXplore:17431340 "PubMed citation" xref: PDB:1ZT4 "PDB" xref: PDB:2PO6 "PDB" xref: Beilstein:7326597 "Beilstein Registry Number" xref: Reaxys:7326597 "Reaxys Registry Number" xref: CiteXplore:21376639 "PubMed citation" xref: CiteXplore:16007090 "PubMed citation" xref: ChemIDplus:158021-47-7 "CAS Registry Number" xref: PDBeChem:AGH "PDBeChem" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59446 name: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine def: "A glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." [] synonym: "alpha-GalCer (C24)" RELATED [ChEBI:] synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha-Cer(t18:0/24:0)" RELATED [ChEBI:] synonym: "C48H95NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYJPNEVPFQSTHX-VFUVZCRHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7326245 "Beilstein Registry Number" xref: CiteXplore:14551186 "PubMed citation" xref: Reaxys:7326245 "Reaxys Registry Number" xref: CiteXplore:21376639 "PubMed citation" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:527437 name: 1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine alt_id: CHEBI:44689 def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen." [] synonym: "(2S,3S,4R)-N-octanoyl-1-[(alpha-D-galactopyranosyl)oxy]- 2-amino-octadecane-3,4-diol" RELATED [ChEBI:] synonym: "PBS-25" RELATED [ChEBI:] synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)octanamide" RELATED [ChEMBL:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL" RELATED [PDBeChem:] synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide" RELATED [PDBeChem:] synonym: "C32H63NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFXOKSFCNLTBGK-YFWOXBOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19732779 "PubMed citation" xref: ChEMBL:18206371 "PubMed citation" xref: Beilstein:9891280 "Beilstein Registry Number" xref: CiteXplore:16007091 "PubMed citation" xref: PDBeChem:PBS "PDBeChem" relationship: has_functional_parent CHEBI:28061 is_a: CHEBI:59389 [Term] id: CHEBI:495150 name: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol def: "A glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." [] synonym: "OCH" RELATED [ChEBI:] synonym: "OCH (PBS 20)" RELATED [ChEBI:] synonym: "(2S,3S,4R)-1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha-Cer(t9:0/24:0)" RELATED [ChEBI:] synonym: "C39H77NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPKIDHIOYNMFES-CLTBVUQJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9892753 "Beilstein Registry Number" xref: Reaxys:9892753 "Reaxys Registry Number" xref: CiteXplore:16007091 "PubMed citation" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:528967 name: 1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen." [] synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-6-phenylhexanamide" RELATED [ChEMBL:] synonym: "C6Ph" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-6-phenylhexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-6-phenylhexanamide" RELATED [IUPAC:] synonym: "C36H63NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUCZFOCUKYLRK-QNAIHFNASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19732779 "PubMed citation" xref: ChEMBL:17566107 "PubMed citation" xref: Reaxys:10512158 "Reaxys Registry Number" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:528968 name: 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen." [] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-8-phenyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-8-phenyloctanamide" RELATED [IUPAC:] synonym: "C8Ph" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H67NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEKLGTQAMSELFI-ZORUMLJWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19732779 "PubMed citation" xref: Reaxys:10512989 "Reaxys Registry Number" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:60748 name: 1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen." [] synonym: "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha-Cer(t18:0/20:2)" RELATED [ChEBI:] synonym: "C44H83NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSXMIFGRYXQZQZ-ULOPOQRHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19481452 "PubMed citation" xref: CiteXplore:20100930 "PubMed citation" xref: Reaxys:11628406 "Reaxys Registry Number" xref: Patent:US52316 "Patent" xref: CiteXplore:20529677 "PubMed citation" xref: CiteXplore:21376639 "PubMed citation" xref: ChEMBL:661880 "ChEMBL COMPOUND" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:60752 name: 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen." [] synonym: "C8PhF" RELATED [ChEBI:] synonym: "8-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide" RELATED [IUPAC:] synonym: "C38H66FNO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUHIWMNUBFIJZ-ZORUMLJWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19732779 "PubMed citation" xref: Reaxys:18641305 "Reaxys Registry Number" xref: ChEMBL:793984 "ChEMBL COMPOUND" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:528918 name: 1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen." [] synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-10-phenyldecanamide" RELATED [ChEMBL:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-10-phenyldecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-10-phenyldecanamide" RELATED [IUPAC:] synonym: "C10Ph" RELATED [ChEBI:] synonym: "C40H71NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQDDUOYIJXNUHJ-WVLAUNTOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19732779 "PubMed citation" xref: ChEMBL:17566107 "PubMed citation" xref: Beilstein:18641306 "Beilstein Registry Number" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:63000 name: 1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine def: "A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen." [] synonym: "Glcalpha-Cer(t18:0/20:2)" RELATED [ChEBI:] synonym: "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H83NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSXMIFGRYXQZQZ-ZIAYHSIXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20453350 "Reaxys Registry Number" xref: CiteXplore:20529677 "PubMed citation" xref: CiteXplore:21376639 "PubMed citation" xref: ChEMBL:732709 "ChEMBL COMPOUND" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:17925 [Term] id: CHEBI:63007 name: 1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylphytosphingosine def: "A glycophytoceramide having an 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "N-{(2S,3S,4R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-deoxy-alpha-GalCer" RELATED [ChEBI:] synonym: "1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine" RELATED [ChEBI:] synonym: "4-deoxy-Galalpha-Cer(t18:0/26:0)" RELATED [ChEBI:] synonym: "C50H99NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)51-44(42-58-50-49(57)46(54)40-43(41-52)59-50)48(56)45(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-50,52-54,56-57H,3-42H2,1-2H3,(H,51,55)/t43-,44-,45+,46-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIBFJMFCDKWUPL-WWPILBPHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21376639 "PubMed citation" is_a: CHEBI:59389 [Term] id: CHEBI:63012 name: 1-O-(alpha-D-glucopyranosyl)-N-tetracosanylphytosphingosine def: "A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." [] synonym: "N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GlcCer (C24)" RELATED [ChEBI:] synonym: "(2S,3S,4R)-1-O-(alpha-D-glucosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:] synonym: "Glcalpha-Cer(t18:0/24:0)" RELATED [ChEBI:] synonym: "C48H95NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45+,46-,47+,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYJPNEVPFQSTHX-JXSXMKLYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20529677 "PubMed citation" xref: Reaxys:20453355 "Reaxys Registry Number" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:17925 [Term] id: CHEBI:63080 name: 1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine def: "A glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen." [] synonym: "(15Z)-N-{(2S,3S,4R)-1-[(6-acetamido-6-deoxy-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}tetracos-15-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PBS-57" RELATED [ChEBI:] synonym: "PBS57" RELATED [ChEBI:] synonym: "C50H96N2O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIXVHWQNKBIZBR-ICAJWQFTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21155575 "PubMed citation" xref: CiteXplore:17237410 "PubMed citation" xref: CiteXplore:16647712 "PubMed citation" xref: Reaxys:15721779 "Reaxys Registry Number" xref: CiteXplore:21167756 "PubMed citation" xref: CiteXplore:18684920 "PubMed citation" is_a: CHEBI:59389 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:60256 name: (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine def: "A phytoceramide having (2S,3S)-2,3-dihydroxytetracosanoyl as the N-acyl group." [] synonym: "(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ceramide-4 (C24)" RELATED [SUBMITTER:] synonym: "cer4_24" RELATED [SUBMITTER:] synonym: "Ceramide D (C24)" RELATED [SUBMITTER:] synonym: "C42H85NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39+,40-,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYJERKZRBECCL-HBXSEFHESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:31998 [Term] id: CHEBI:60414 name: Ins-1-P-Cer(t18:0/2,3-OH-24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "inositol-P-ceramide D (C24)" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-D (C24)" RELATED [SUBMITTER:] synonym: "IPC-4 (C24)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide D (18:0/24:0)" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H96NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/t37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFSVZMZUQHMLDK-AFKJTDKASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:60256 [Term] id: CHEBI:60435 name: Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0) def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "MIPC-4 (C24)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide D (C24)" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide D (18:0/24:0)" RELATED [ChEBI:] synonym: "MIPC-D (C24)" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H106NO19P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H106NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(58)43(60)53(68)55-38(42(59)39(57)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-71-75(69,70)74-52-49(66)47(64)46(63)48(65)51(52)73-54-50(67)45(62)44(61)41(36-56)72-54/h38-52,54,56-67H,3-37H2,1-2H3,(H,55,68)(H,69,70)/t38-,39?,40?,41+,42-,43?,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQMSFXBUDJRUEI-XCZJZCQBSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:60414 is_a: CHEBI:65000 [Term] id: CHEBI:60446 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-D (C24)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide D (18:0/24:0)" RELATED [ChEBI:] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphomannosylinositol phosphoceramide D (C24)" RELATED [ChEBI:] synonym: "M(IP)2C-4 (C24)" RELATED [SUBMITTER:] synonym: "C60H117NO27P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/t38-,39?,40?,41+,42-,43?,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIOUEBUIPRZJNK-PXTNJJKZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60435 is_a: CHEBI:65006 [Term] id: CHEBI:60384 name: N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine def: "A phytoceramide having (2S,3S)-2,3-dihydroxyhexacosanoyl as the N-acyl group." [] synonym: "(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cer(t18:0/26:0(2,3-OH))" RELATED [SUBMITTER:] synonym: "N-(2,3-dihydroxyhexacosanoyl)-phytoceramide" RELATED [SUBMITTER:] synonym: "cer4_26" RELATED [SUBMITTER:] synonym: "Ceramide D (C26)" RELATED [SUBMITTER:] synonym: "ceramide-4 (C26)" RELATED [SUBMITTER:] synonym: "C44H89NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/t39-,40+,41+,42-,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMHKEXOLDHXQAG-SUUDYLNVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:31998 [Term] id: CHEBI:60415 name: Ins-1-P-Cer(t18:0/2,3-OH-26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide D (18:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-D (C26)" RELATED [SUBMITTER:] synonym: "IPC-4 (C26)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide D (C26)" RELATED [ChEBI:] synonym: "C50H100NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJDESZERWRJFC-RRLAHACXSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:60384 [Term] id: CHEBI:60436 name: Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "MIPC-D (C26)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide D (20:0/26:0)" RELATED [ChEBI:] synonym: "MIPC-4 (C26)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide D (C26)" RELATED [ChEBI:] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H114NO19P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTLMLQAMXQHDFU-IURXHDTFSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:60415 is_a: CHEBI:65000 [Term] id: CHEBI:60447 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." [] synonym: "inositol phosphomannosylinositol phosphoceramide D (20:0/26:0)" RELATED [ChEBI:] synonym: "M(IP)2C-4 (C26)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide D (C26)" RELATED [ChEBI:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-D (C26)" RELATED [SUBMITTER:] synonym: "C64H125NO27P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H125NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(67)47(69)63(82)65-42(46(68)43(66)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-87-93(83,84)92-62-58(80)54(76)53(75)57(79)61(62)90-64-59(81)49(71)48(70)45(89-64)41-88-94(85,86)91-60-55(77)51(73)50(72)52(74)56(60)78/h42-62,64,66-81H,3-41H2,1-2H3,(H,65,82)(H,83,84)(H,85,86)/t42-,43?,44?,45+,46-,47?,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVUDWRDHWCQARR-YWFWKPILSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60436 is_a: CHEBI:65006 [Term] id: CHEBI:62683 name: Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0) def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." [] synonym: "mannosylinositol phosphorylceramide D" RELATED [SUBMITTER:] synonym: "MIPC-D (t18:0/2,3-OH-26:0)" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H110NO19P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDDZETQXNQBXOI-TVABIWGSSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:60415 is_a: CHEBI:65000 [Term] id: CHEBI:62684 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." [] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphomannosylinositol phosphoceramide D (18:0/26:0)" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-D (C26)" RELATED [SUBMITTER:] synonym: "C62H121NO27P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQXZQHDWAOQNOP-JPXZCIKDSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62683 is_a: CHEBI:65006 [Term] id: CHEBI:64958 name: N-(2-hydroxyhexacosanoyl)phytosphingosine def: "A phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl." [] synonym: "Cer(t18:0/26:0(2-OH))" RELATED [ChEBI:] synonym: "PHS-C26" RELATED [SUBMITTER:] synonym: "N-(2-hydroxyhexacosanoyl)phytoceramide" RELATED [ChEBI:] synonym: "C44H89NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41?,42?,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNLFLZXNXQVPII-SCFNZONMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31998 [Term] id: CHEBI:52374 name: N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine def: "An N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration." [] synonym: "2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-hydroxyhexacosanoyl)-4S-hydroxysphinganine" RELATED [LIPID MAPS:] synonym: "Cer(t18:0/26:0(2-OH))" RELATED [LIPID MAPS:] synonym: "ceramide-3 (phytosphingosine:N-C26:2OH)" RELATED [ChEBI:] synonym: "cer3_26" RELATED [ChEBI:] synonym: "N-(2-hydroxyhexacosanoyl)-phytoceramide" RELATED [LIPID MAPS:] synonym: "C44H89NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNLFLZXNXQVPII-YIWOKQJZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP02030003 "LIPID MAPS instance" xref: Reaxys:8821426 "Reaxys Registry Number" is_a: CHEBI:64958 [Term] id: CHEBI:46970 name: phytosphingosine 1-phosphate def: "A phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1." [] synonym: "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGOSKULTISFCW-KSZLIROESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8657010 "Beilstein Registry Number" xref: Reaxys:8657010 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:46961 is_a: CHEBI:35786 relationship: is_conjugate_acid_of CHEBI:64795 [Term] id: CHEBI:53004 name: Ins-1-P-Cer(t18:0/2-OH-26:0) def: "A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." [] synonym: "InsPCer" RELATED [ChEBI:] synonym: "IPC-C (C26)" RELATED [ChEBI:] synonym: "IPC-3 (C26)" RELATED [ChEBI:] synonym: "inositol-P-ceramide" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide C (C26)" RELATED [ChEBI:] synonym: "InsPCer-3 (C26)" RELATED [ChEBI:] synonym: "IPC" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide C (18:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide C (C26)" RELATED [ChEBI:] synonym: "InsPCer-C (C26)" RELATED [ChEBI:] synonym: "C50H100NO13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMXMKGYRVPAIJJ-CDDTYIOUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18296751 "PubMed citation" xref: CiteXplore:9368039 "PubMed citation" xref: CiteXplore:7957179 "PubMed citation" is_a: CHEBI:60245 is_a: CHEBI:46970 relationship: has_functional_parent CHEBI:46961 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:60423 name: Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) def: "A mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid." [] synonym: "mannosylinositol phosphorylceramide C (C26)" RELATED [ChEBI:] synonym: "mannosylinositol phosphorylceramide C (20:0/26:0)" RELATED [ChEBI:] synonym: "MIPC-3 (C26)" RELATED [SUBMITTER:] synonym: "MIPC-C (C26)" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H114NO18P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44?,45?,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWEXLYXSENWVHM-GYQSHBNNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:LMSP03030004 "LIPID MAPS instance" xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" relationship: has_functional_parent CHEBI:53004 is_a: CHEBI:65000 [Term] id: CHEBI:53005 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0) def: "A inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." [] synonym: "MIP2C" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide (C26)" RELATED [ChEBI:] synonym: "inositol phosphomannosylinositol phosphoceramide (18:0/26:0)" RELATED [ChEBI:] synonym: "C62H121NO26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHASFCCXBKBCFW-DOTAPBNDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP03030003 "LIPID MAPS instance" xref: CiteXplore:12923229 "PubMed citation" xref: CiteXplore:7957179 "PubMed citation" relationship: has_functional_parent CHEBI:17268 relationship: has_functional_parent CHEBI:60423 is_a: CHEBI:65006 [Term] id: CHEBI:62720 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." [] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-C" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-C" RELATED [SUBMITTER:] synonym: "M(IP)2C-3" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H125NO26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H125NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(67)63(81)65-43(47(68)44(66)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)41-86-92(82,83)91-62-58(79)54(75)53(74)57(78)61(62)89-64-59(80)49(70)48(69)46(88-64)42-87-93(84,85)90-60-55(76)51(72)50(71)52(73)56(60)77/h43-62,64,66-80H,3-42H2,1-2H3,(H,65,81)(H,82,83)(H,84,85)/t43-,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYGIURYOAAMBST-HRTWFUEQSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:60423 is_a: CHEBI:65006 [Term] id: CHEBI:62712 name: Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0) def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." [] synonym: "MIPC-3" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-C" RELATED [SUBMITTER:] synonym: "mannose-inositol-P-ceramide-C" RELATED [SUBMITTER:] synonym: "C56H110NO18P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLOYCUZQMOZKED-WTDNOUQUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:53004 is_a: CHEBI:65000 [Term] id: CHEBI:60910 name: C-glycosylphytoceramide is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:46961 [Term] id: CHEBI:552760 name: (1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol def: "A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine with the anomeric oxygen replaced by a methylene group." [] synonym: "(1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H101NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNYLLEHBKIGJHB-XHSUSRKPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:18993065 "PubMed citation" xref: CiteXplore:15496103 "PubMed citation" xref: Reaxys:9984901 "Reaxys Registry Number" xref: CiteXplore:19949076 "PubMed citation" xref: CiteXplore:15258945 "PubMed citation" is_a: CHEBI:60910 [Term] id: CHEBI:31488 name: dihydroceramide synonym: "N-Acylsphinganine" RELATED [KEGG COMPOUND:] synonym: "Dihydroceramide" EXACT [KEGG COMPOUND:] synonym: "N-acylsphinganines" RELATED [LIPID MAPS:] synonym: "dihydroceramides" RELATED [ChEBI:] synonym: "C19H38NO3R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0202 "LIPID MAPS class" xref: KEGG COMPOUND:C12126 "KEGG COMPOUND" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:52371 name: N-(2-hydroxytetracosanoyl)sphinganine alt_id: CHEBI:64960 def: "A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl." [] synonym: "N-(2-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:] synonym: "cer2'_24" RELATED [ChEBI:] synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ceramide-2' (sphinganine:N-C24:2OH)" RELATED [ChEBI:] synonym: "DHS-C26" RELATED [SUBMITTER:] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGORBCXEWSENPF-MOKHYRRWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31488 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:60406 name: Ins-1-P-Cer(d18:0/2-OH-24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "inositol-P-ceramide B' (C24)" RELATED [ChEBI:] synonym: "IPC-2' (C24)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide B' (18:0/24:0)" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B' (C24)" RELATED [SUBMITTER:] synonym: "C48H96NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNKKSGSHXRHPDZ-LIMFHIGASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52371 [Term] id: CHEBI:60418 name: Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0) def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "MIPC-B' (C24)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide B'" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide B' (C24)" RELATED [ChEBI:] synonym: "mannosylinositol phosphorylceramide B' (18:0/24:0)" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-2' (C24)" RELATED [SUBMITTER:] synonym: "C54H106NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JANMBMKTOMMZFP-ORKIQSDMSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60406 [Term] id: CHEBI:60441 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0) def: "A mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-2' (C24)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide B' (C24)" RELATED [ChEBI:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphomannosylinositol phosphoceramide B' (18:0/24:0)" RELATED [ChEBI:] synonym: "M(IP)2C-B' (C24)" RELATED [SUBMITTER:] synonym: "C60H117NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIOXLZJXYRDBIN-QMMSRIACSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60418 is_a: CHEBI:62682 [Term] id: CHEBI:52372 name: N-(2-hydroxyhexacosanoyl)sphinganine def: "A dihydroceramide that has formula C44H89NO4." [] synonym: "26-hydroxy-N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:] synonym: "cer2'_26" RELATED [ChEBI:] synonym: "ceramide-2' (sphinganine:N-C26:2OH)" RELATED [ChEBI:] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAZWIFLKHLJIPY-WJYGDXIFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31488 [Term] id: CHEBI:60409 name: Ins-1-P-Cer(d18:0/2-OH-26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B' (C26)" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide B' (C26)" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide B' (18:0/26:0)" RELATED [ChEBI:] synonym: "IPC-2' (C26)" RELATED [SUBMITTER:] synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCNASUKVOVNSX-JZZCRTNLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52372 [Term] id: CHEBI:60419 name: Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "MIPC-B' (C26)" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide B' (C26)" RELATED [ChEBI:] synonym: "mannosylinositol phosphorylceramide B' (20:0/26:0)" RELATED [ChEBI:] synonym: "MIPC-2' (C26)" RELATED [SUBMITTER:] synonym: "C58H114NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOXZTTXRRSAOCW-WWEVDHMVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60409 [Term] id: CHEBI:60442 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "M(IP)2C-2' (C26)" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide B' (C26)" RELATED [ChEBI:] synonym: "inositol phosphomannosylinositol phosphoceramide B' (20:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-B' (C26)" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H125NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(67)63(80)65-44(45(66)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-62-58(78)54(74)53(73)57(77)61(62)88-64-59(79)49(69)48(68)47(87-64)43-86-92(83,84)89-60-55(75)51(71)50(70)52(72)56(60)76/h44-62,64,66-79H,3-43H2,1-2H3,(H,65,80)(H,81,82)(H,83,84)/t44-,45+,46?,47+,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXNYHSLNDVOELE-VVQDBQCTSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60419 is_a: CHEBI:62682 [Term] id: CHEBI:62708 name: Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." [] synonym: "MIPC-B'" RELATED [SUBMITTER:] synonym: "(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-2'" RELATED [SUBMITTER:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose-inositol-P-ceramide-B'" RELATED [SUBMITTER:] synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCPYEFQTGIENAG-DOGSVZHBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60409 [Term] id: CHEBI:62717 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid." [] synonym: "M(IP)2C-B'" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-B'" RELATED [SUBMITTER:] synonym: "M(IP)2C-2'" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAGNTYMDLIIEG-SOZYTLDBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62682 relationship: has_functional_parent CHEBI:62708 [Term] id: CHEBI:52961 name: N-tetracosanoylsphinganine def: "A dihydroceramide compound having a tetracosanoyl group attached to the nitrogen atom." [] synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cer(d18:0/24:0)" RELATED [LIPID MAPS:] synonym: "N-(tetracosanoyl)-sphinganine" RELATED [LIPID MAPS:] synonym: "C24DH Cer" RELATED [LIPID MAPS:] synonym: "ceramide-1 (sphinganine:N-C24:0)" RELATED [ChEBI:] synonym: "C42H85NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLYVSYSBPLDOA-WVILEFPPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP02020012 "LIPID MAPS instance" xref: Beilstein:1730295 "Beilstein Registry Number" is_a: CHEBI:31488 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:60402 name: Ins-1-P-Cer(d18:0/24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen." [] synonym: "inositol-P-ceramide-A (18:0/24:0)" RELATED [ChEBI:] synonym: "IPC-A (C24)" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide-A (C24)" RELATED [ChEBI:] synonym: "IPC-1 (C24)" RELATED [SUBMITTER:] synonym: "C48H96NO11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJUUDDANVVUTJD-LOTZUYGHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52961 [Term] id: CHEBI:60416 name: Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." [] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-1 (C24)" RELATED [SUBMITTER:] synonym: "MIPC-A (C24)" RELATED [SUBMITTER:] synonym: "mannosylinositol phosphorylceramide A (18:0/24:0)" RELATED [ChEBI:] synonym: "mannosylinositol phosphorylceramide A (C24)" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H106NO16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZIVPMFXRVKOKZ-WFFUTTNMSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60402 [Term] id: CHEBI:60439 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen." [] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-1" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide A (18:0/24:0)" RELATED [ChEBI:] synonym: "M(IP)2C-A" RELATED [SUBMITTER:] synonym: "inositol phosphomannosylinositol phosphoceramide A (C24)" RELATED [ChEBI:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H117NO24P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H117NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(63)61-41(42(62)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-80-86(76,77)85-59-55(74)51(70)50(69)54(73)58(59)83-60-56(75)46(65)45(64)43(82-60)40-81-87(78,79)84-57-52(71)48(67)47(66)49(68)53(57)72/h41-43,45-60,62,64-75H,3-40H2,1-2H3,(H,61,63)(H,76,77)(H,78,79)/t41-,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDYOTZJYALHJPI-SGSBNHCTSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60416 is_a: CHEBI:62682 [Term] id: CHEBI:52962 name: N-hexacosanylsphinganine def: "A dihydroceramide compound having a hexacosanyl group attached to the nitrogen atom." [] synonym: "Cer(d18:0/26:0)" RELATED [LIPID MAPS:] synonym: "N-(hexacosanoyl)-sphinganine" RELATED [LIPID MAPS:] synonym: "C26DH Cer" RELATED [LIPID MAPS:] synonym: "ceramide-1 (sphinganine:N-C26:0)" RELATED [ChEBI:] synonym: "C44H89NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWERZHCPHDHUMO-WZYYJWNZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP02020014 "LIPID MAPS instance" is_a: CHEBI:31488 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:60405 name: Ins-1-P-Cer(d18:0/26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid." [] synonym: "inositol-P-ceramide A (C26)" RELATED [ChEBI:] synonym: "inositol-P-ceramide A (18:0/26:0)" RELATED [ChEBI:] synonym: "IPC-A (C26)" RELATED [SUBMITTER:] synonym: "IPC-1 (C26)" RELATED [SUBMITTER:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H100NO11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORSGBBKDFSRJSQ-PCIXLOPBSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:52962 [Term] id: CHEBI:60417 name: Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." [] synonym: "mannosylinositol phosphorylceramide A (20:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosylinositol phosphorylceramide A (C26)" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-A (C26)" RELATED [SUBMITTER:] synonym: "MIPC-1 (C26)" RELATED [SUBMITTER:] synonym: "C58H114NO16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGYQPQQQKFLIET-KSXPKWGSSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:9368039 "PubMed citation" is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60405 [Term] id: CHEBI:60440 name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen." [] synonym: "inositol phosphomannosylinositol phosphoceramide A (20:0/26:0)" RELATED [ChEBI:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphomannosylinositol phosphoceramide A (C26)" RELATED [ChEBI:] synonym: "M(IP)2C-1 (C26)" RELATED [SUBMITTER:] synonym: "M(IP)2C-A (C26)" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H125NO24P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H125NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(67)65-45(46(66)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)43-84-90(80,81)89-63-59(78)55(74)54(73)58(77)62(63)87-64-60(79)50(69)49(68)47(86-64)44-85-91(82,83)88-61-56(75)52(71)51(70)53(72)57(61)76/h45-47,49-64,66,68-79H,3-44H2,1-2H3,(H,65,67)(H,80,81)(H,82,83)/t45-,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLQPACAXEJJAOW-ARUSZGJNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18296751 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:60417 is_a: CHEBI:62682 [Term] id: CHEBI:62706 name: Man-1-2-Ins-1-P-Cer(d18:0/26:0) def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid." [] synonym: "MIPC-A" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-1" RELATED [SUBMITTER:] synonym: "mannose-inositol-P-ceramide-A" RELATED [SUBMITTER:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H114NO16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGYQPQQQKFLIET-KSXPKWGSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:60405 [Term] id: CHEBI:62715 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid." [] synonym: "M(IP)2C-1" RELATED [SUBMITTER:] synonym: "M(IP)2C-A" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-A" RELATED [SUBMITTER:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H121NO24P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWNGTCLGBRQASV-AXTQDXTKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62682 relationship: has_functional_parent CHEBI:62706 [Term] id: CHEBI:60451 name: glycodihydroceramide def: "A dihydroceramide having at least one glycosyl group attached to either of its hydroxy groups." [] synonym: "glycodihydroceramide" EXACT [ChEBI:] is_a: CHEBI:31488 [Term] id: CHEBI:528825 name: 1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine alt_id: CHEBI:42910 alt_id: CHEBI:60452 def: "A glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen." [] synonym: "GalA-GSL" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H73NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRPOZWRRAFKYMQ-LMIAXWKISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10232866 "Reaxys Registry Number" xref: CiteXplore:16007091 "PubMed citation" xref: CiteXplore:20080535 "PubMed citation" xref: PDBeChem:GSL "PDBeChem" xref: Beilstein:10232866 "Beilstein Registry Number" is_a: CHEBI:60451 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60476 name: 1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine def: "A glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen." [] synonym: "(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-glucuronyl ceramide" RELATED [ChEBI:] synonym: "C38H73NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRPOZWRRAFKYMQ-QFXMZCDLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16007091 "PubMed citation" is_a: CHEBI:60451 relationship: has_functional_parent CHEBI:47952 [Term] id: CHEBI:61573 name: alpha-D-galactosyl-N-tetradecanoylsphinganine def: "A glycodihydroceramide having alpha-D-galactosyl component and the ceramide N-acyl group specified as tetradecanoyl." [] synonym: "alpha-D-galactosyl-N-myristoyldihydrosphingosine" RELATED [ChEBI:] synonym: "Gal-GSL" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-N-myristoylsphinganine" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-N-tetradecanoyldihydrosphingosine" RELATED [ChEBI:] synonym: "galactose glycosphingolipid" RELATED [ChEBI:] synonym: "N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetradecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H75NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCBSLJVBXYHZPZ-MJXXBSABSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10201831 "PubMed citation" xref: CiteXplore:9459022 "PubMed citation" xref: CiteXplore:9839020 "PubMed citation" xref: Reaxys:7322917 "Reaxys Registry Number" xref: CiteXplore:8735850 "PubMed citation" xref: CiteXplore:8593464 "PubMed citation" xref: CiteXplore:16537470 "PubMed citation" is_a: CHEBI:60451 [Term] id: CHEBI:60408 name: D-galactosyl-N-hexadecanoylsphinganine def: "A sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen." [] synonym: "Gal-16" RELATED [ChEBI:] synonym: "N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosyl-N-palmitoylsphinganine" RELATED [ChEBI:] synonym: "N-palmitoyldihyrogalactocerebroside" RELATED [ChEBI:] synonym: "C40H79NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGKYYVFGMKTEZ-QVCIKPHISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:831265 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:60451 [Term] id: CHEBI:60407 name: D-galactosyl-N-tetracosanoylsphinganine def: "A sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen." [] synonym: "Gal-24" RELATED [ChEBI:] synonym: "N-lignoceroyldihyrogalactocerebroside" RELATED [ChEBI:] synonym: "N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H95NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPQGCDJHZAVOB-LUUMFRNDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:831265 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:60451 [Term] id: CHEBI:60404 name: D-glucosyl-N-tetracosanoylsphinganine def: "A sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen." [] synonym: "Glu-24" RELATED [ChEBI:] synonym: "N-[(2S,3S)-1-(D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-lignoceroyldihyroglucocerebroside" RELATED [ChEBI:] synonym: "C48H95NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPQGCDJHZAVOB-SOMABOLJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:831265 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:60451 [Term] id: CHEBI:42965 name: beta-D-glucosyl-N-(octadecanoyl)sphinganine def: "A sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen." [] synonym: "beta-D-glucopyranosyl-N-(octadecanoyl)sphinganine" RELATED [ChEBI:] synonym: "N-[(2S,3S)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H83NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSRCOSQOBBICFU-PGDSXFBCSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1GZP "PDB" xref: CiteXplore:12118248 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:60451 [Term] id: CHEBI:63002 name: 1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine def: "A glycodohydroceramide having a 3-deoxy-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "N-{(2S,3R)-1-[(3-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" RELATED [ChEBI:] synonym: "3',4''-deoxy-alpha-GalCer" RELATED [ChEBI:] synonym: "(2S,3R)-1-(3''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol" RELATED [ChEBI:] synonym: "3-deoxy-Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:] synonym: "N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H99NO7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTWWKOPEFGPIP-AYIWZJAFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21376639 "PubMed citation" xref: Reaxys:20130151 "Reaxys Registry Number" xref: ChEMBL:667301 "ChEMBL COMPOUND" xref: CiteXplore:19535248 "PubMed citation" is_a: CHEBI:60451 [Term] id: CHEBI:63003 name: 1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylsphinganine def: "A glycodohydroceramide having a 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "4-deoxy-Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:] synonym: "N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine" RELATED [ChEBI:] synonym: "4',4''-deoxy-alpha-GalCer" RELATED [ChEBI:] synonym: "N-{(2S,3R)-1-[(4-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" RELATED [ChEBI:] synonym: "(2S,3R)-1-(4''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol" RELATED [ChEBI:] synonym: "C50H99NO7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBJWEMJDCMAIOT-AHRAGLCISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:660187 "ChEMBL COMPOUND" xref: CiteXplore:21376639 "PubMed citation" xref: CiteXplore:19535248 "PubMed citation" xref: Reaxys:20130150 "Reaxys Registry Number" is_a: CHEBI:60451 [Term] id: CHEBI:63008 name: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine def: "A glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "(2S,3R)-1-(alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecan-3-ol" RELATED [ChEBI:] synonym: "N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:] synonym: "4''-deoxy-alpha-GalCer" RELATED [ChEBI:] synonym: "desoxy-KRN7000" RELATED [ChEBI:] synonym: "C50H99NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTRFIKUZMLUSGB-LXQBDVMYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:660186 "ChEMBL COMPOUND" xref: Reaxys:10235517 "Reaxys Registry Number" xref: CiteXplore:21376639 "PubMed citation" is_a: CHEBI:60451 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:64913 name: N-acetylsphinganine def: "A dihydroceramide in which the ceramide acyl group is specified as acetyl." [] synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-C2-ceramide" RELATED [ChEBI:] synonym: "C2-dihydroceramide" RELATED [ChEBI:] synonym: "N-acetyldihydrosphingosine" RELATED [ChEBI:] synonym: "C20H41NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRJGESKKUOMBCT-VQTJNVASSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16990644 "PubMed citation" xref: CiteXplore:8662981 "PubMed citation" xref: CiteXplore:10642519 "PubMed citation" xref: CiteXplore:9058737 "PubMed citation" xref: CiteXplore:19387107 "PubMed citation" xref: CiteXplore:8034585 "PubMed citation" xref: CiteXplore:9485333 "PubMed citation" xref: Reaxys:1728529 "Reaxys Registry Number" xref: CiteXplore:20693650 "PubMed citation" xref: CiteXplore:9175785 "PubMed citation" xref: CiteXplore:7592995 "PubMed citation" xref: CiteXplore:9305864 "PubMed citation" xref: SUBMITTER:9092515 "PubMed citation" xref: CiteXplore:10428046 "PubMed citation" xref: CiteXplore:9144515 "PubMed citation" xref: ChEMBL:360160 "ChEMBL COMPOUND" is_a: CHEBI:31488 [Term] id: CHEBI:17862 name: 3-dehydrosphinganine alt_id: CHEBI:11783 alt_id: CHEBI:11776 alt_id: CHEBI:19991 alt_id: CHEBI:1489 def: "A 2-amino-1-hydroxyoctadecan-3-one that has S-configuration." [] synonym: "(2S)-2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketodihydrosphingosine" RELATED [ChEBI:] synonym: "3-ketosphinganine" RELATED [LIPID MAPS:] synonym: "3-dehydro-D-sphinganine" RELATED [ChEBI:] synonym: "3-Dehydro-D-sphinganine" RELATED [KEGG COMPOUND:] synonym: "3-Dehydrosphinganine" EXACT [KEGG COMPOUND:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4362562 "PubMed citation" xref: LIPID MAPS:LMSP01020002 "LIPID MAPS instance" xref: Reaxys:6792651 "Reaxys Registry Number" xref: CiteXplore:4315749 "PubMed citation" xref: Beilstein:6792651 "Beilstein Registry Number" xref: KEGG COMPOUND:C02934 "KEGG COMPOUND" is_a: CHEBI:46966 relationship: is_conjugate_base_of CHEBI:58299 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:16893 name: sphinganine 1-phosphate alt_id: CHEBI:23767 alt_id: CHEBI:9222 alt_id: CHEBI:15100 def: "A phosphosphingolipid that has formula C18H40NO5P." [] synonym: "(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrosphingosine-1-phosphate" RELATED [ChemIDplus:] synonym: "Dihydrosphingosine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sphinganine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C18H40NO5P" RELATED FORMULA [ChEBI:] synonym: "C18H40NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP01050002 "LIPID MAPS instance" xref: ChEMBL:226432 "ChEMBL COMPOUND" xref: Beilstein:6780476 "Beilstein Registry Number" xref: ChemIDplus:19794-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01120 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16566 is_a: CHEBI:35786 relationship: is_conjugate_acid_of CHEBI:57939 [Term] id: CHEBI:46963 name: 2-aminooctadecene-1,3-diol def: "An aminodiol composed of any octadecene having hydroxy functional groups at positions 1 and 3 and an amino substituent at position 2." [] synonym: "2-aminooctadecene-1,3-diols" RELATED [ChEBI:] synonym: "2-aminooctadecene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35785 is_a: CHEBI:22501 [Term] id: CHEBI:26738 name: sphingenine def: "A 2-aminooctadecene-1,3-diol having (2S,3R)-configuration." [] synonym: "sphingenines" RELATED [ChEBI:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46963 [Term] id: CHEBI:36478 name: sphing-8-enine def: "A sphingenine in which the C=C double bond is located at the 8-position." [] synonym: "(2S,3R)-2-aminooctadec-8-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFTGJVWBKDHFND-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26738 [Term] id: CHEBI:20386 name: 4-hydroxy-8-sphingenine def: "A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position." [] synonym: "4R-hydroxysphing-8E-enine" RELATED [LIPID MAPS:] synonym: "(2S,3S,4R,6E)-2-aminooctadec-8-ene-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydrophytosphingosine" RELATED [LIPID MAPS:] synonym: "8,9-didehydrophytosphingosine" RELATED [ChEBI:] synonym: "C18H37NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQKNELOTFUSOTP-HMTIOLNVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP01030002 "LIPID MAPS instance" xref: Reaxys:8443209 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36478 is_a: CHEBI:35785 [Term] id: CHEBI:26743 name: sphing-4-enine def: "A sphingenine in which the C=C double bond is located at the 4-position." [] synonym: "(2S,3R)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sphingenine" RELATED [ChEBI:] synonym: "sphing-4-enine" EXACT [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7794904 "Beilstein Registry Number" is_a: CHEBI:26738 is_a: CHEBI:46964 relationship: is_enantiomer_of CHEBI:46965 [Term] id: CHEBI:20096 name: 3-dehydrosphingosine def: "A sphingoid that is the 3-keto analogue of sphingosine." [] synonym: "(2S,4E)-2-amino-1-hydroxyoctadec-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketosphingosine" RELATED [KEGG COMPOUND:] synonym: "C18H35NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWTPJNGTEYZXFV-ZWKQNVPVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06121 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26743 relationship: has_functional_parent CHEBI:16393 is_a: CHEBI:22478 is_a: CHEBI:51689 is_a: CHEBI:55380 is_a: CHEBI:35785 [Term] id: CHEBI:16874 name: psychosine alt_id: CHEBI:8619 alt_id: CHEBI:14966 alt_id: CHEBI:26370 def: "A glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position." [] synonym: "(2S,3R,4E)-2-amino-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-ene" RELATED [ChEBI:] synonym: "1-O-beta-D-galactosylsphingosine" RELATED [ChEBI:] synonym: "sphingosine galactoside" RELATED [ChemIDplus:] synonym: "1-O-beta-D-galactopyranosylsphingosine" RELATED [ChEBI:] synonym: "1-beta-D-galactosylsphingosine" RELATED [ChEBI:] synonym: "1-beta-D-galactosphingosine" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "Psychosine" EXACT [KEGG COMPOUND:] synonym: "O-galactosylsphingosine" RELATED [ChEBI:] synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7542630 "PubMed citation" xref: Reaxys:52571 "Reaxys Registry Number" xref: ChemIDplus:2238-90-6 "CAS Registry Number" xref: CiteXplore:20209561 "PubMed citation" xref: CiteXplore:21259322 "PubMed citation" xref: Beilstein:52571 "Beilstein Registry Number" xref: KEGG COMPOUND:2238-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01747 "KEGG COMPOUND" is_a: CHEBI:36527 relationship: is_conjugate_base_of CHEBI:57934 relationship: has_functional_parent CHEBI:26743 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:17507 name: psychosine sulfate alt_id: CHEBI:26371 alt_id: CHEBI:14967 alt_id: CHEBI:8620 def: "A sulfoglycosphingolipid that has formula C24H47NO10S." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Psychosine sulfate" EXACT [KEGG COMPOUND:] synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:] synonym: "C24H47NO10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIEYIJKBVSNMMH-PIIMIWFASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02744 "KEGG COMPOUND" is_a: CHEBI:36477 relationship: is_tautomer_of CHEBI:58170 relationship: has_functional_parent CHEBI:16874 [Term] id: CHEBI:16393 name: sphingosine alt_id: CHEBI:207585 alt_id: CHEBI:15102 alt_id: CHEBI:26741 alt_id: CHEBI:9224 def: "A sphing-4-enine in which the double bond is trans." [] synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol" RELATED [CBN:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol" RELATED [ChEBI:] synonym: "D-erythro-sphingosine" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-sphingenine" RELATED [CBN:] synonym: "(2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene" RELATED [ChEBI:] synonym: "(4E)-sphingenine" RELATED [CBN:] synonym: "(E)-2-amino-4-octadecan-1,3-diol" RELATED [ChemIDplus:] synonym: "(E)-D-erythro-4-octadecene-1,3-diol" RELATED [ChEBI:] synonym: "trans-D-erythro-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:] synonym: "2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:] synonym: "Sph" RELATED [CBN:] synonym: "D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene" RELATED [ChEBI:] synonym: "(4E)-sphing-4-enine" RELATED [IUPAC:] synonym: "(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol" RELATED [ChEMBL:] synonym: "Sphingosine" EXACT [KEGG COMPOUND:] synonym: "Sphing-4-enine" RELATED [KEGG COMPOUND:] synonym: "Sphingenine" RELATED [KEGG COMPOUND:] synonym: "Sphingoid" RELATED [KEGG COMPOUND:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSP01010001 "LIPID MAPS instance" xref: Beilstein:1727294 "Beilstein Registry Number" xref: Beilstein:4676153 "Beilstein Registry Number" xref: CiteXplore:16341241 "PubMed citation" xref: Reaxys:1727294 "Reaxys Registry Number" xref: ChemIDplus:123-78-4 "CAS Registry Number" xref: KEGG COMPOUND:123-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C00319 "KEGG COMPOUND" is_a: CHEBI:26743 relationship: is_enantiomer_of CHEBI:46967 relationship: is_conjugate_base_of CHEBI:57756 [Term] id: CHEBI:37550 name: sphingosine 1-phosphate alt_id: CHEBI:9225 alt_id: CHEBI:26742 def: "A phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1" [] synonym: "sphingosine-1-phosphate" RELATED [ChemIDplus:] synonym: "(2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid" RELATED [HMDB:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C18-Sphingosine 1-phosphate" RELATED [HMDB:] synonym: "S1P" RELATED [ChEBI:] synonym: "D-erythro-sphingosine 1-phosphate" RELATED [HMDB:] synonym: "Sphingosine 1-phosphic acid" RELATED [HMDB:] synonym: "Sphingosine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "Sphing-4-enine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C18H38NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYSYHSSBDVJSM-KRWOKUGFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11324700 "PubMed citation" xref: CiteXplore:15761190 "PubMed citation" xref: CiteXplore:19293152 "PubMed citation" xref: CiteXplore:19636535 "PubMed citation" xref: CiteXplore:17904858 "PubMed citation" xref: CiteXplore:15354862 "PubMed citation" xref: CiteXplore:19082500 "PubMed citation" xref: CiteXplore:19350109 "PubMed citation" xref: CiteXplore:11418470 "PubMed citation" xref: LIPID MAPS:LMSP01050001 "LIPID MAPS instance" xref: CiteXplore:11331099 "PubMed citation" xref: CiteXplore:15158755 "PubMed citation" xref: CiteXplore:19556602 "PubMed citation" xref: CiteXplore:17561264 "PubMed citation" xref: CiteXplore:16339142 "PubMed citation" xref: CiteXplore:16956968 "PubMed citation" xref: CiteXplore:12509810 "PubMed citation" xref: CiteXplore:12069819 "PubMed citation" xref: CiteXplore:12062172 "PubMed citation" xref: CiteXplore:18502612 "PubMed citation" xref: CiteXplore:15778280 "PubMed citation" xref: CiteXplore:18387885 "PubMed citation" xref: CiteXplore:11278407 "PubMed citation" xref: CiteXplore:16913663 "PubMed citation" xref: CiteXplore:15567060 "PubMed citation" xref: CiteXplore:19268560 "PubMed citation" xref: CiteXplore:18973762 "PubMed citation" xref: Reaxys:5877213 "Reaxys Registry Number" xref: CiteXplore:17098744 "PubMed citation" xref: CiteXplore:18787560 "PubMed citation" xref: CiteXplore:15143482 "PubMed citation" xref: CiteXplore:19423865 "PubMed citation" xref: CiteXplore:12069830 "PubMed citation" xref: CiteXplore:15044318 "PubMed citation" xref: CiteXplore:15696050 "PubMed citation" xref: CiteXplore:19662499 "PubMed citation" xref: CiteXplore:17158356 "PubMed citation" xref: CiteXplore:12401202 "PubMed citation" xref: CiteXplore:15292266 "PubMed citation" xref: HMDB:HMDB00277 "HMDB" xref: CiteXplore:18155002 "PubMed citation" xref: CiteXplore:11470796 "PubMed citation" xref: CiteXplore:16322129 "PubMed citation" xref: CiteXplore:12963813 "PubMed citation" xref: CiteXplore:17361098 "PubMed citation" xref: CiteXplore:16434032 "PubMed citation" xref: CiteXplore:15728255 "PubMed citation" xref: CiteXplore:12742827 "PubMed citation" xref: CiteXplore:12586615 "PubMed citation" xref: CiteXplore:19815502 "PubMed citation" xref: ChEMBL:474212 "ChEMBL COMPOUND" xref: CiteXplore:19808013 "PubMed citation" xref: CiteXplore:19081473 "PubMed citation" xref: CiteXplore:16243846 "PubMed citation" xref: CiteXplore:17517398 "PubMed citation" xref: CiteXplore:18541717 "PubMed citation" xref: CiteXplore:11739995 "PubMed citation" xref: CiteXplore:15326035 "PubMed citation" xref: CiteXplore:15258919 "PubMed citation" xref: CiteXplore:17409372 "PubMed citation" xref: CiteXplore:16129068 "PubMed citation" xref: CiteXplore:17391120 "PubMed citation" xref: CiteXplore:15734735 "PubMed citation" xref: CiteXplore:12746430 "PubMed citation" xref: CiteXplore:12778803 "PubMed citation" xref: CiteXplore:12039947 "PubMed citation" xref: CiteXplore:16940153 "PubMed citation" xref: CiteXplore:19620297 "PubMed citation" xref: CiteXplore:15476260 "PubMed citation" xref: CiteXplore:16162874 "PubMed citation" xref: CiteXplore:12963123 "PubMed citation" xref: CiteXplore:17308123 "PubMed citation" xref: Wikipedia:Sphingosine-1-phosphate "Wikipedia" xref: Beilstein:5877213 "Beilstein Registry Number" xref: CiteXplore:17220911 "PubMed citation" xref: CiteXplore:16554657 "PubMed citation" xref: CiteXplore:12833634 "PubMed citation" xref: CiteXplore:15992170 "PubMed citation" xref: CiteXplore:15317688 "PubMed citation" xref: CiteXplore:17374154 "PubMed citation" xref: CiteXplore:16046448 "PubMed citation" xref: CiteXplore:12730100 "PubMed citation" xref: KEGG COMPOUND:C06124 "KEGG COMPOUND" xref: ChemIDplus:26993-30-6 "CAS Registry Number" relationship: has_role CHEBI:25212 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:63172 relationship: has_role CHEBI:62488 relationship: has_role CHEBI:63173 is_a: CHEBI:35786 relationship: has_functional_parent CHEBI:16393 relationship: is_conjugate_acid_of CHEBI:60119 [Term] id: CHEBI:16456 name: 2-(2-hydroxyacyl)sphingosine alt_id: CHEBI:19408 alt_id: CHEBI:964 alt_id: CHEBI:11461 def: "A ceramide in which the N-acyl moiety bears a hydroxy group alpha- to the carboxamide group." [] synonym: "2-N-(2-hydroxyacyl)sphingosine" RELATED [ChEBI:] synonym: "2-N-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:] synonym: "2-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:] synonym: "2-(2-hydroxyacyl)sphingosine" EXACT [UniProt:] synonym: "C20H38NO4R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)[*]" RELATED SMILES [ChEBI:] xref: MetaCyc:2-2-HYDROXYACYLSPHINGOSINE "MetaCyc" xref: KEGG COMPOUND:C03823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16393 is_a: CHEBI:52639 [Term] id: CHEBI:16994 name: 1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosine alt_id: CHEBI:580 alt_id: CHEBI:11199 alt_id: CHEBI:18974 def: "A D-galactosyl-N-acylsphingosine in which the galactosyl moiety is attached by a beta-linkage at the anomeric position and in which the N-acyl moiety bears a hydroxy group alpha- to the carboxamide group" [] synonym: "1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosine" RELATED [ChEBI:] synonym: "1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:] synonym: "1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:] synonym: "1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine" EXACT [KEGG COMPOUND:] synonym: "C26H48NO9R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]" RELATED SMILES [ChEBI:] xref: MetaCyc:1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS "MetaCyc" xref: KEGG COMPOUND:C04708 "KEGG COMPOUND" is_a: CHEBI:18390 relationship: has_functional_parent CHEBI:16456 [Term] id: CHEBI:52639 name: N-acylsphingosine alt_id: CHEBI:12586 alt_id: CHEBI:52573 def: "The parent compounds of the ceramide family, composed of sphingosine having an unspecified fatty acyl group attached to the nitrogen." [] synonym: "N-acylsphingosines" RELATED [ChEBI:] synonym: "ceramide" RELATED [ChEBI:] synonym: "ceramide d18:1(4c)" RELATED [ChEBI:] synonym: "N-acylsphingosine" EXACT [UniProt:] synonym: "N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "C19H36NO3R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7542630 "PubMed citation" xref: CiteXplore:1378088 "PubMed citation" xref: LIPID MAPS:LMSP0201 "LIPID MAPS class" xref: KEGG COMPOUND:C00195 "KEGG COMPOUND" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:59429 name: N-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}sphingosine def: "Sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." [] synonym: "N-(7-(4-Nitrobenzo-2-oxa-1,3-diazole))-6-aminocaproyl sphingosine" RELATED [ChemIDplus:] synonym: "Nbd-ceramide" RELATED [ChemIDplus:] synonym: "NBD-C6-Cer" RELATED [ChEBI:] synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosine" RELATED [ChEBI:] synonym: "C6-Nbd-cer" RELATED [ChemIDplus:] synonym: "C6-Nbd-ceramide" RELATED [ChemIDplus:] synonym: "C30H49N5O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZIRBXILQRLFIK-VPZZKNKNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:321560 "ChEMBL COMPOUND" xref: CiteXplore:14551186 "PubMed citation" xref: Beilstein:9681619 "Beilstein Registry Number" xref: ChemIDplus:86701-10-2 "CAS Registry Number" is_a: CHEBI:52639 relationship: has_role CHEBI:39442 [Term] id: CHEBI:63867 name: N-(hexanoyl)sphing-4-enine def: "An N-acylsphingosine consisting of sphing-4-enine bearing a hexanoyl group on nitrogen." [] synonym: "Cer(d18:1/6:0)" RELATED [SUBMITTER:] synonym: "N-(hexanoyl)sphing-4-enine" EXACT [UniProt:] synonym: "D-erythro-N-hexanoylsphingosine" RELATED [ChEBI:] synonym: "C6 ceramide" RELATED [SUBMITTER:] synonym: "C(6)-ceramide" RELATED [ChEBI:] synonym: "N-hexanoyl-D-erythro-sphingosine" RELATED [ChEBI:] synonym: "C6-ceramide" RELATED [ChEBI:] synonym: "C6-Cer" RELATED [ChEBI:] synonym: "C24H47NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPRJSFWNFTXXQC-QFWQFVLDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8068040 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:26743 is_a: CHEBI:52639 [Term] id: CHEBI:46979 name: N-acetylsphingosine def: "A N-acylsphingosine that has formula C20H39NO3." [] synonym: "C2-ceramide" RELATED [ChEBI:] synonym: "N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLTCBVOJNNKFKC-QUDYQQOWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3102-57-6 "CAS Registry Number" xref: ChEMBL:276327 "ChEMBL COMPOUND" xref: Beilstein:1728870 "Beilstein Registry Number" is_a: CHEBI:52639 [Term] id: CHEBI:46981 name: N-acetylsphingosine 1-phosphate def: "A ceramide 1-phosphate that has formula C20H40NO6P." [] synonym: "(1S,2R,3E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2-ceramide 1-phosphate" RELATED [ChEBI:] synonym: "C20H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWPZKJVGDYNEAW-QUDYQQOWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8172162 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46979 is_a: CHEBI:16197 [Term] id: CHEBI:18390 name: D-galactosyl-N-acylsphingosine alt_id: CHEBI:12947 alt_id: CHEBI:12949 alt_id: CHEBI:20947 alt_id: CHEBI:24141 alt_id: CHEBI:5258 def: "Sphingosine substituted at the O-1 position by a D-galactosyl group and at the N-2 position by an acyl group." [] synonym: "beta-galactosyl-(1->1)-ceramide" RELATED [ChEBI:] synonym: "beta-GalCer" RELATED [ChEBI:] synonym: "D-galactosyl-N-acylsphingosine" EXACT [UniProt:] synonym: "1-O-D-galactopyranosyl-2-N-acylsphingosine" RELATED [ChEBI:] synonym: "D-Galactosylceramide" RELATED [KEGG COMPOUND:] synonym: "Galactosylceramide" RELATED [KEGG COMPOUND:] synonym: "Cerebroside" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "Galactocerebroside" RELATED [KEGG COMPOUND:] synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G11121 "KEGG GLYCAN" xref: CiteXplore:16083805 "PubMed citation" xref: CiteXplore:1620344 "PubMed citation" xref: CiteXplore:8866432 "PubMed citation" xref: KEGG COMPOUND:C02686 "KEGG COMPOUND" is_a: CHEBI:36498 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:41539 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine alt_id: CHEBI:59538 def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group." [] synonym: "(15Z)-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracos-15-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H91NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZQWQNAZXFNSEP-JCOQVFCVSA-N" RELATED InChIKey [ChEBI:] xref: PDB:2AKR "PDB" xref: CiteXplore:16314439 "PubMed citation" xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:18318 is_a: CHEBI:18390 relationship: has_role CHEBI:53000 [Term] id: CHEBI:45644 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group." [] synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}octadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfatide" RELATED [ChEBI:] synonym: "C42H81NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQQZXRPXBDJABR-BDZNYNMQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1416971 "Beilstein Registry Number" xref: PDB:1ONQ "PDB" xref: CiteXplore:20100930 "PubMed citation" xref: CiteXplore:12833155 "PubMed citation" is_a: CHEBI:18390 is_a: CHEBI:18318 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60361 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group." [] synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Sulfogalactosylceramide" RELATED [ChemIDplus:] synonym: "tetracosanoyl sulfatide" RELATED [ChEBI:] synonym: "C48H93NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEAZTWJVOWHKJM-CIAPRIGGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16314439 "PubMed citation" xref: ChemIDplus:151122-71-3 "CAS Registry Number" is_a: CHEBI:18318 is_a: CHEBI:18390 [Term] id: CHEBI:60366 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group." [] synonym: "1-(3-O-sulfo-beta-D-galactosyl)-N-hexadecanoylsphingosine" RELATED [ChEBI:] synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H77NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJGVDSGIQZDLDO-PHLJAKBWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16314439 "PubMed citation" is_a: CHEBI:18390 is_a: CHEBI:18318 [Term] id: CHEBI:61594 name: beta-D-galactosyl-N-(nonadecanoyl)sphingosine def: "A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nonadecanoyl." [] synonym: "N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]nonadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-beta-D-galactopyranosyl-N-(nonadecanoyl)sphingosine" RELATED [ChEBI:] synonym: "C43H83NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38+,40-,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FILWRDJIAHFRKS-QMXMISKISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18671950 "PubMed citation" is_a: CHEBI:18390 [Term] id: CHEBI:64109 name: C8 beta-D-galactosyl N-acylsphingosine def: "A D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl." [] synonym: "beta-D-galactosyl-N-octanoylsphingosine" RELATED [ChEBI:] synonym: "C8 beta-D-galactosylceramide" RELATED [ChEBI:] synonym: "beta-D-galactosyl-N-(octanoyl)sphingosine" RELATED [ChEBI:] synonym: "N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H61NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/b21-19+/t25-,26+,27+,29-,30-,31+,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCEXEEHGNKGJES-SWMJIITPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10777650 "Reaxys Registry Number" is_a: CHEBI:18390 is_a: CHEBI:64135 [Term] id: CHEBI:61814 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Sph def: "A lysoganglioside beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialoglycosyl component." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Lyso-GM1" RELATED [ChEBI:] synonym: "C18-lyso-GM1" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Sph" RELATED [ChEBI:] synonym: "C55H97N3O30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](N)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H97N3O30/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(66)27(56)24-79-51-43(75)41(73)45(33(22-62)82-51)84-53-44(76)49(88-55(54(77)78)18-29(67)35(57-25(2)64)48(87-55)37(69)30(68)19-59)46(34(23-63)83-53)85-50-36(58-26(3)65)47(39(71)32(21-61)80-50)86-52-42(74)40(72)38(70)31(20-60)81-52/h16-17,27-53,59-63,66-76H,4-15,18-24,56H2,1-3H3,(H,57,64)(H,58,65)(H,77,78)/b17-16+/t27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49+,50-,51+,52-,53-,55-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARKDJZHBBZECNE-LSYRYXEQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9689423 "Reaxys Registry Number" xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:61816 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:4177 name: D-glucosylsphingosine def: "A D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of D-glucose." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosyl-sphingosine" RELATED [ChEBI:] synonym: "(2S,3R,4E)-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:] synonym: "D-Glucosylsphingosine" EXACT [KEGG COMPOUND:] synonym: "glucosyl psychosine" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)octadec-4-en-3-ol" RELATED [ChEBI:] synonym: "(2S,3R,4E)-1-O-(D-glucopyranosyl)-4-sphingenine" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)-4-octadecen-3-ol" RELATED [ChEBI:] synonym: "glucosylsphingosine" RELATED [ChEBI:] synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJTWTPUPVQKNA-WNCZHHJSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19443184 "PubMed citation" xref: CiteXplore:10970788 "PubMed citation" xref: Reaxys:12847484 "Reaxys Registry Number" xref: CiteXplore:10951276 "PubMed citation" xref: CiteXplore:4414001 "PubMed citation" xref: CiteXplore:7852294 "PubMed citation" xref: KEGG COMPOUND:C03108 "KEGG COMPOUND" xref: CiteXplore:12649340 "PubMed citation" xref: CiteXplore:21136152 "PubMed citation" xref: CiteXplore:8188616 "PubMed citation" xref: MetaCyc:CPD-13297 "MetaCyc" is_a: CHEBI:35436 relationship: has_functional_parent CHEBI:16393 relationship: is_conjugate_base_of CHEBI:62495 [Term] id: CHEBI:18368 name: D-glucosyl-N-acylsphingosine alt_id: CHEBI:24260 alt_id: CHEBI:12971 alt_id: CHEBI:5422 def: "Sphingosine substituted at the 1-hydroxy group by a D-glucosyl group and at the 2-amino group by an acyl group." [] synonym: "N-acyl-D-glucosylsphingosine" RELATED [ChEBI:] synonym: "D-Glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "Glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Glucocerebroside" RELATED [KEGG COMPOUND:] synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10970788 "PubMed citation" xref: CiteXplore:19443184 "PubMed citation" xref: CiteXplore:10951276 "PubMed citation" xref: CiteXplore:20919653 "PubMed citation" xref: CiteXplore:12649340 "PubMed citation" xref: MetaCyc:Glucosyl-Cermaides "MetaCyc" xref: KEGG COMPOUND:C01190 "KEGG COMPOUND" is_a: CHEBI:36500 relationship: has_functional_parent CHEBI:4177 [Term] id: CHEBI:22801 name: beta-D-glucosylceramide def: "A glucosylceramide in which the glucosyl head group has beta-configuration at the anomeric centre." [] synonym: "beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:] synonym: "beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "GlcCer" RELATED [ChEBI:] synonym: "beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1<->1)-Cer" RELATED [ChEBI:] synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7150587 "PubMed citation" xref: CiteXplore:10320813 "PubMed citation" xref: CiteXplore:1551920 "PubMed citation" xref: CiteXplore:19818503 "PubMed citation" xref: CiteXplore:9593693 "PubMed citation" is_a: CHEBI:18368 is_a: CHEBI:36500 [Term] id: CHEBI:62107 name: beta-D-glucosyl-N-(docosanoyl)sphingosine def: "A beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl." [] synonym: "beta-D-glucosyl-N-(behenoyl)sphingosine" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]docosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CMH" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-N-(docosanoyl)sphingosine" RELATED [ChEBI:] synonym: "Glucosylceramide (d18:1/22:0)" RELATED [ChEBI:] synonym: "C46H89NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIGARKIIFOHVPF-CNUVFPMCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:73642 "Reaxys Registry Number" xref: CiteXplore:15727820 "PubMed citation" is_a: CHEBI:22801 [Term] id: CHEBI:46962 name: cis-sphingosine def: "A sphing-4-enine that has formula C18H37NO2." [] synonym: "(4Z)-sphingenine" RELATED [CBN:] synonym: "(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-sphingenine" RELATED [CBN:] synonym: "(4Z)-sphing-4-enine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-QOQDJSECSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:977092 "ChEMBL COMPOUND" xref: Beilstein:5739303 "Beilstein Registry Number" is_a: CHEBI:26743 relationship: is_enantiomer_of CHEBI:45719 [Term] id: CHEBI:53021 name: inositol phosphosphingolipid def: "An inositol phosphoceramide having N-acylated sphing-4-enine as the ceramide component." [] synonym: "1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadec-4-en-1-yloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphosphingolipids" RELATED [ChEBI:] synonym: "C25H47NO11PR" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:60245 relationship: has_functional_parent CHEBI:26743 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:46964 name: 2-aminooctadec-4-ene-1,3-diol def: "A 2-aminooctadecene-1,3-diol having its double bond at position 4." [] synonym: "2-aminooctadec-4-ene-1,3-diols" RELATED [ChEBI:] synonym: "2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46963 [Term] id: CHEBI:46965 name: (2R,3S)-2-aminooctadec-4-ene-1,3-diol def: "A 2-aminooctadec-4-ene-1,3-diol having (2R,3S)-configuration." [] synonym: "(2R,3S)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-MSOLQXFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8112208 "Beilstein Registry Number" xref: Reaxys:8112208 "Reaxys Registry Number" is_a: CHEBI:46964 relationship: is_enantiomer_of CHEBI:26743 [Term] id: CHEBI:45719 name: (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." [] synonym: "SPHINGOSINE" RELATED [PDBeChem:] synonym: "(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-BXDGKWANSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SPH "PDBeChem" xref: ChEMBL:798369 "ChEMBL COMPOUND" is_a: CHEBI:46965 relationship: is_enantiomer_of CHEBI:46962 [Term] id: CHEBI:46967 name: (2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." [] synonym: "(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-MCXRAWCPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4352185 "Beilstein Registry Number" is_a: CHEBI:46965 relationship: is_enantiomer_of CHEBI:16393 [Term] id: CHEBI:991 name: 2-amino-2-methylpropane-1,3-diol def: "An aminodiol that has formula C4H11NO2." [] synonym: "AMPD" RELATED [ChemIDplus:] synonym: "2-Amino-2-methyl-1,3-propandiol" RELATED [KEGG COMPOUND:] synonym: "1,1-di(hydroxymethyl)ethylamine" RELATED [ChemIDplus:] synonym: "isobutandiol-2-amine" RELATED [ChemIDplus:] synonym: "pentaerythritol dichlorohydrin" RELATED [ChemIDplus:] synonym: "2-amino-2-methylpropane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-methyl-1,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "Aminomethyl propanediol" RELATED [KEGG COMPOUND:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQFBNBSPQBJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-69-5 "CAS Registry Number" xref: Gmelin:2583 "Gmelin Registry Number" xref: KEGG COMPOUND:C11260 "KEGG COMPOUND" xref: Beilstein:635708 "Beilstein Registry Number" xref: KEGG COMPOUND:115-69-5 "CAS Registry Number" xref: NIST Chemistry WebBook:115-69-5 "CAS Registry Number" is_a: CHEBI:22501 [Term] id: CHEBI:63115 name: fingolimod def: "An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position." [] synonym: "fingolimod" RELATED INN [KEGG DRUG:] synonym: "2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "FTY720" RELATED [ChEBI:] synonym: "C19H33NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D10001 "KEGG DRUG" xref: CiteXplore:21456524 "PubMed citation" xref: CiteXplore:21280229 "PubMed citation" xref: CiteXplore:21669553 "PubMed citation" xref: CiteXplore:21652609 "PubMed citation" xref: CiteXplore:21790210 "PubMed citation" xref: CiteXplore:21955849 "PubMed citation" xref: CiteXplore:21789537 "PubMed citation" xref: Wikipedia:Fingolimod "Wikipedia" xref: KEGG DRUG:162359-55-9 "CAS Registry Number" xref: ChEMBL:244940 "ChEMBL COMPOUND" xref: CiteXplore:21845450 "PubMed citation" xref: CiteXplore:21459808 "PubMed citation" xref: ChemIDplus:162359-55-9 "CAS Registry Number" xref: CiteXplore:21045200 "PubMed citation" xref: CiteXplore:21838759 "PubMed citation" xref: CiteXplore:21906625 "PubMed citation" xref: CiteXplore:21425262 "PubMed citation" xref: Reaxys:7811195 "Reaxys Registry Number" xref: CiteXplore:21394595 "PubMed citation" xref: CiteXplore:21045201 "PubMed citation" is_a: CHEBI:22501 is_a: CHEBI:38976 relationship: is_conjugate_base_of CHEBI:63113 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:63114 relationship: has_role CHEBI:50266 [Term] id: CHEBI:64907 name: 2-aminoicosane-1,3-diol def: "An aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2." [] synonym: "2-aminoicosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoeicosane-1,3-diol" RELATED [ChEBI:] synonym: "C20H43NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFMHYBVQZSPWSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22501 is_a: CHEBI:35785 relationship: has_functional_parent CHEBI:43619 [Term] id: CHEBI:64905 name: C20 sphinganine def: "A 2-aminoicosane-1,3-diol having (2S,3R)-configuration." [] synonym: "eicosasphinganine" RELATED [MetaCyc:] synonym: "DHS (C20)" RELATED [MetaCyc:] synonym: "icosasphinganine" RELATED [ChEBI:] synonym: "erythro-D-sphinganine (C20)" RELATED [MetaCyc:] synonym: "d20:0" RELATED [ChEBI:] synonym: "icosadihydrosphingosine" RELATED [ChEBI:] synonym: "dihydrosphingosine (C20)" RELATED [MetaCyc:] synonym: "(2S,3R)-2-aminoicosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosadihydrosphingosine" RELATED [MetaCyc:] synonym: "C20H43NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFMHYBVQZSPWSS-VQTJNVASSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16670104 "PubMed citation" xref: MetaCyc:CPD-13611 "MetaCyc" xref: CiteXplore:3989384 "PubMed citation" xref: CiteXplore:3051920 "PubMed citation" xref: Reaxys:6091539 "Reaxys Registry Number" xref: CiteXplore:5363657 "PubMed citation" xref: Reaxys:24006-62-0 "CAS Registry Number" xref: CiteXplore:6747465 "PubMed citation" is_a: CHEBI:64907 relationship: is_conjugate_base_of CHEBI:64887 [Term] id: CHEBI:64910 name: C20 phytosphingosine def: "A sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent." [] synonym: "(2S,3S,4R)-2-aminoeicosane-1,3,4-triol" RELATED [ChEBI:] synonym: "(2S,3S,4R)-2-aminoicosane-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H43NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/t18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQAUXYMLKGFKBX-ZCNNSNEGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6746635 "PubMed citation" xref: Reaxys:7290433 "Reaxys Registry Number" xref: CiteXplore:9405471 "PubMed citation" is_a: CHEBI:35785 relationship: has_functional_parent CHEBI:64905 relationship: is_conjugate_base_of CHEBI:64885 [Term] id: CHEBI:64918 name: C20 phytosphingosine 1-phosphate def: "A phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1." [] synonym: "(2S,3S,4R)-2-amino-3,4-dihydroxyicosyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H44NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/t18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIYMXIOPMSWEU-ZCNNSNEGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35786 relationship: has_functional_parent CHEBI:64910 relationship: is_conjugate_base_of CHEBI:64884 [Term] id: CHEBI:64917 name: C20 sphinganine 1-phosphate def: "The phosphosphingolipid that is the phosphate ester of C20 sphinganine." [] synonym: "(2S,3R)-2-amino-3-hydroxyicosyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-3-hydroxyeicosyl phosphate" RELATED [ChEBI:] synonym: "(2S,3R)-2-amino-3-hydroxyicosyl phosphate" RELATED [ChEBI:] synonym: "C20 sphinganine 1-phosphate" EXACT [ChEBI:] synonym: "(2S,3R)-2-amino-3-hydroxyeicosyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "C20H44NO5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24)25/h19-20,22H,2-18,21H2,1H3,(H2,23,24,25)/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYZCBKZGOIPIU-VQTJNVASSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35786 relationship: has_functional_parent CHEBI:64905 relationship: is_conjugate_acid_of CHEBI:64886 [Term] id: CHEBI:23981 name: ethanolamines synonym: "ethanolamine" RELATED [ChEBI:] is_a: CHEBI:22478 [Term] id: CHEBI:29081 name: synephrine alt_id: CHEBI:11190 alt_id: CHEBI:18964 alt_id: CHEBI:570 def: "An ethanolamine that has formula C9H13NO2." [] synonym: "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol" RELATED [ChemIDplus:] synonym: "1-(4-hydroxyphenyl)-2-methylaminoethanol" RELATED [ChemIDplus:] synonym: "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "Synephrine" EXACT [ChemIDplus:] synonym: "Sympatol" RELATED [ChemIDplus:] synonym: "Oxedrine" RELATED [ChemIDplus:] synonym: "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol" RELATED [KEGG COMPOUND:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:144648 "ChEMBL COMPOUND" xref: Beilstein:1103010 "Beilstein Registry Number" xref: ChemIDplus:94-07-5 "CAS Registry Number" xref: KEGG COMPOUND:C04548 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58606 is_a: CHEBI:23981 [Term] id: CHEBI:119 name: D-synephrine def: "A synephrine that has formula C9H13NO2." [] synonym: "(-)-Sympatol" RELATED [KEGG COMPOUND:] synonym: "D(-)-Synephrine" RELATED [ChemIDplus:] synonym: "(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "(-)-Synephrine" RELATED [ChemIDplus:] synonym: "(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "(-)-Oxedrine" RELATED [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01869 "KEGG COMPOUND" xref: ChemIDplus:614-35-7 "CAS Registry Number" xref: ChEMBL:564024 "ChEMBL COMPOUND" xref: Beilstein:3198818 "Beilstein Registry Number" xref: Beilstein:6891385 "Beilstein Registry Number" is_a: CHEBI:29081 relationship: is_conjugate_base_of CHEBI:63694 [Term] id: CHEBI:33016 name: L-synephrine def: "A synephrine that has formula C9H13NO2." [] synonym: "(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Synephrine" RELATED [ChemIDplus:] synonym: "(+)-p-Synephrine" RELATED [ChemIDplus:] synonym: "(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:532-80-9 "CAS Registry Number" xref: Beilstein:6055501 "Beilstein Registry Number" xref: Beilstein:3198817 "Beilstein Registry Number" is_a: CHEBI:29081 [Term] id: CHEBI:28123 name: diethanolamine alt_id: CHEBI:23706 alt_id: CHEBI:4519 def: "An ethanolamine that has formula C4H11NO2." [] synonym: "H2dea" RELATED [IUPAC:] synonym: "diethanolamine" EXACT [IUPAC:] synonym: "2,2'-iminodiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethanolamine" EXACT [KEGG COMPOUND:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:295479 "ChEMBL COMPOUND" xref: ChEBI:c0589 "UM-BBD compID" xref: KEGG COMPOUND:C06772 "KEGG COMPOUND" xref: KEGG COMPOUND:111-42-2 "CAS Registry Number" is_a: CHEBI:23981 [Term] id: CHEBI:16000 name: ethanolamine alt_id: CHEBI:23979 alt_id: CHEBI:272066 alt_id: CHEBI:42323 alt_id: CHEBI:4880 alt_id: CHEBI:14223 def: "Ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol." [] synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus:] synonym: "colamine" RELATED [ChemIDplus:] synonym: "2-aminoethan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "MEA" RELATED [ChemIDplus:] synonym: "2-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethylamine" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "monoethanolamine" RELATED [ChemIDplus:] synonym: "ETA" RELATED [ChEBI:] synonym: "glycinol" RELATED [ChemIDplus:] synonym: "2-amino-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "Aethanolamin" RELATED [ChemIDplus:] synonym: "Hea" RELATED [IUPAC:] synonym: "beta-aminoethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-ethanol" RELATED [ChEMBL:] synonym: "MONOETHANOLAMINE" RELATED [ChEMBL:] synonym: "Ethanolamine" EXACT [KEGG COMPOUND:] synonym: "Aminoethanol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyethylamine" RELATED [KEGG COMPOUND:] synonym: "C2H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:505944 "Beilstein Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: NIST Chemistry WebBook:141-43-5 "CAS Registry Number" xref: Gmelin:1650 "Gmelin Registry Number" xref: UM-BBD:c0594 "UM-BBD compID" xref: ChemIDplus:141-43-5 "CAS Registry Number" xref: ChEMBL:15149650 "PubMed citation" xref: ChEMBL:6708049 "PubMed citation" xref: PDBeChem:ETA "PDBeChem" xref: KEGG COMPOUND:C00189 "KEGG COMPOUND" xref: KEGG COMPOUND:141-43-5 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:57603 is_a: CHEBI:23981 [Term] id: CHEBI:21763 name: N-methylethanolamine def: "An ethanolamine compound having an N-methyl substituent." [] synonym: "2-N-Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "Methyl(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Methylethanolamine" RELATED [ChemIDplus:] synonym: "Methylethylolamine" RELATED [ChemIDplus:] synonym: "2-(N-Methylamino)ethanol" RELATED [ChemIDplus:] synonym: "beta-(Methylamino)ethanol" RELATED [ChemIDplus:] synonym: "N-Monomethylethanolamine" RELATED [ChemIDplus:] synonym: "Methyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N-Methylaminoethanol" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:] synonym: "2-Hydroxy-N-methylethylamine" RELATED [ChemIDplus:] synonym: "Monomethyl-aminoaethanol" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)-N-methylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-2-aminoethanol" RELATED [ChemIDplus:] synonym: "N-Methylmonoethanolamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "Monomethylmonoethanolamine" RELATED [ChemIDplus:] synonym: "N-Methyl-2-ethanolamine" RELATED [ChemIDplus:] synonym: "N-Methyl-2-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "Monomethylethanolamine" RELATED [ChemIDplus:] synonym: "N-Methylethanolamine" EXACT [ChemIDplus:] synonym: "2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N-Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "2-Methylaminoethanol" RELATED [ChemIDplus:] synonym: "C3H9NO" RELATED FORMULA [ChEBI:] synonym: "CNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OPKOKAMJFNKNAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:109-83-1 "CAS Registry Number" xref: Beilstein:1071196 "Beilstein Registry Number" xref: ChemIDplus:109-83-1 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: ChEMBL:272064 "ChEMBL COMPOUND" is_a: CHEBI:23981 [Term] id: CHEBI:16463 name: N-methylethanolamine phosphate alt_id: CHEBI:7314 alt_id: CHEBI:12608 alt_id: CHEBI:21764 def: "The O-phospho derivative of N-methylethanolamine." [] synonym: "2-(methylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylethanolamine phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HZDCAHRLLXEQFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01210 "KEGG COMPOUND" is_a: CHEBI:36711 relationship: is_conjugate_acid_of CHEBI:57781 relationship: has_functional_parent CHEBI:21763 [Term] id: CHEBI:25990 name: phenylethanolamines def: "An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent." [] is_a: CHEBI:23981 [Term] id: CHEBI:16913 name: N-methylphenylethanolamine alt_id: CHEBI:7322 alt_id: CHEBI:21770 alt_id: CHEBI:12523 def: "A phenylethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen." [] synonym: "(+-)-Halostachine" RELATED [ChemIDplus:] synonym: "Benzyl alcohol, alpha-((methylamino)methyl)-, dl-" RELATED [ChemIDplus:] synonym: "2-(methylamino)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-alpha-((Methylamino)methyl)benzenemethanol" RELATED [ChemIDplus:] synonym: "N-Methylphenylethanolamine" EXACT [KEGG COMPOUND:] synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68579-60-2 "CAS Registry Number" xref: ChEMBL:800484 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03711 "KEGG COMPOUND" xref: KEGG COMPOUND:68579-60-2 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:57946 is_a: CHEBI:25990 [Term] id: CHEBI:16343 name: phenylethanolamine alt_id: CHEBI:8095 alt_id: CHEBI:14781 alt_id: CHEBI:25989 def: "An amino alcohol 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class." [] synonym: "2-Phenyl-2-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "beta-Hydroxyphenethylamine" RELATED [ChemIDplus:] synonym: "beta-Phenethanolamine" RELATED [HMDB:] synonym: "Phenethanolamine" RELATED [HMDB:] synonym: "2-Hydroxyphenethylamine" RELATED [ChemIDplus:] synonym: "2-Hydroxy-2-phenylethylamine" RELATED [ChemIDplus:] synonym: "Bisnorephedrine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(aminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(Aminomethyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "beta-Hydroxy-beta-phenylethylamine" RELATED [ChemIDplus:] synonym: "beta-Phenylethanolamine" RELATED [HMDB:] synonym: "2-amino-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-1-phenylethanol" RELATED [KEGG COMPOUND:] synonym: "Phenylethanolamine" EXACT [KEGG COMPOUND:] synonym: "2-amino-1-phenylethanol" RELATED [ChEBI:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:971222 "Reaxys Registry Number" xref: ChEMBL:121940 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7568-93-6 "CAS Registry Number" xref: ChemIDplus:971222 "Beilstein Registry Number" xref: HMDB:HMDB01065 "HMDB" xref: ChemIDplus:7568-93-6 "CAS Registry Number" xref: KEGG COMPOUND:7568-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C02735 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57741 is_a: CHEBI:25990 [Term] id: CHEBI:8093 name: phenylephrine def: "A phenylethanolamine that has formula C9H13NO2." [] synonym: "(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "phenylephrinum" RELATED INN [ChemIDplus:] synonym: "l-(3-Hydroxyphenyl)-N-methylethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-" RELATED [ChemIDplus:] synonym: "R(-)-Phenylephrine" RELATED [ChemIDplus:] synonym: "fenilefrina" RELATED INN [ChemIDplus:] synonym: "Phenylephrine" EXACT [KEGG COMPOUND:] synonym: "phenylephrine" RELATED INN [ChemIDplus:] synonym: "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07441 "KEGG COMPOUND" xref: Patent:US1954389 "Patent" xref: Wikipedia:Phenylephrine "Wikipedia" xref: ChemIDplus:59-42-7 "CAS Registry Number" xref: KEGG COMPOUND:59-42-7 "CAS Registry Number" xref: Patent:US1932347 "Patent" xref: NIST Chemistry WebBook:59-42-7 "CAS Registry Number" xref: DrugBank:DB00388 "DrugBank" xref: ChEMBL:319334 "ChEMBL COMPOUND" is_a: CHEBI:25990 relationship: has_role CHEBI:35569 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:50267 relationship: has_role CHEBI:50514 [Term] id: CHEBI:17134 name: octopamine alt_id: CHEBI:571 alt_id: CHEBI:11191 alt_id: CHEBI:25655 def: "Octopamine is a biogenic phenylethanolamine, which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates." [] synonym: "octopaminum" RELATED [ChemIDplus:] synonym: "4-(2-amino-1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(aminomethyl)-4-hydroxybenzenemethanol" RELATED [ChemIDplus:] synonym: "1-(p-hydroxyphenyl)-2-aminoethanol" RELATED [ChemIDplus:] synonym: "Octopamin" RELATED [ChEBI:] synonym: "alpha-(aminomethyl)-p-hydroxybenzyl alcohol" RELATED [ChemIDplus:] synonym: "beta-hydroxytyramine" RELATED [ChEBI:] synonym: "norsynephrine" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Octopamine" EXACT [KEGG COMPOUND:] synonym: "1-(4-Hydroxyphenyl)-2-aminoethanol" RELATED [KEGG COMPOUND:] synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1211019 "Beilstein Registry Number" xref: ChEMBL:178400 "ChEMBL COMPOUND" xref: KEGG COMPOUND:104-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C04227 "KEGG COMPOUND" xref: ChemIDplus:104-14-3 "CAS Registry Number" is_a: CHEBI:25990 relationship: has_role CHEBI:25512 relationship: is_conjugate_base_of CHEBI:58025 is_a: CHEBI:27175 [Term] id: CHEBI:44715 name: (R)-octopamine alt_id: CHEBI:38479 alt_id: CHEBI:44710 def: "An octopamine that has formula C8H11NO2." [] synonym: "4-[(1R)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2R-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "NC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:742242 "ChEMBL COMPOUND" xref: Beilstein:4741840 "Beilstein Registry Number" xref: Beilstein:3198352 "Beilstein Registry Number" xref: PDBeChem:OTR "PDBeChem" is_a: CHEBI:17134 relationship: is_enantiomer_of CHEBI:44808 [Term] id: CHEBI:44808 name: (S)-octopamine alt_id: CHEBI:44806 alt_id: CHEBI:38480 def: "An octopamine that has formula C8H11NO2." [] synonym: "4-(2S-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:] synonym: "4-[(1S)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "NC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OTS "PDBeChem" xref: Beilstein:2831147 "Beilstein Registry Number" is_a: CHEBI:17134 relationship: is_enantiomer_of CHEBI:44715 [Term] id: CHEBI:37936 name: bamethan is_a: CHEBI:25990 relationship: has_role CHEBI:35620 [Term] id: CHEBI:6792 name: metaproterenol is_a: CHEBI:25990 [Term] id: CHEBI:9449 name: terbutaline is_a: CHEBI:25990 [Term] id: CHEBI:553827 name: bambuterol def: "Terbutaline with both of the phenolic hydroxy groups protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." [] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "(+-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "Bambuterol" EXACT [ChEMBL:] synonym: "terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "terbutaline bisdimethylcarbamate" RELATED [ChEBI:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:81732-65-2 "CAS Registry Number" xref: KEGG DRUG:D07377 "KEGG DRUG" xref: Beilstein:8158052 "Beilstein Registry Number" xref: Patent:US4419364 "Patent" xref: DrugBank:DB01408 "DrugBank" xref: Patent:EP43807 "Patent" xref: ChemIDplus:81732-65-2 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:35524 is_a: CHEBI:25990 relationship: has_functional_parent CHEBI:9449 [Term] id: CHEBI:59179 name: (R)-bambuterol def: "The (R)-enantiomer of bambuterol." [] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "(R)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "(R)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:] synonym: "(R)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:861725 "ChEMBL COMPOUND" xref: DrugBank:DB01408 "DrugBank" is_a: CHEBI:553827 relationship: is_enantiomer_of CHEBI:59180 [Term] id: CHEBI:59180 name: (S)-bambuterol def: "The (S)-enantiomer of bambuterol." [] synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "(S)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "(S)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:] synonym: "(S)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01408 "DrugBank" is_a: CHEBI:553827 relationship: is_enantiomer_of CHEBI:59179 [Term] id: CHEBI:15407 name: (-)-ephedrine alt_id: CHEBI:18483 alt_id: CHEBI:10776 alt_id: CHEBI:4801 def: "A phenethylamine alkaloid that has formula C10H15NO." [] synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "l-ephedrine" RELATED [ChemIDplus:] synonym: "L(-)-ephedrine" RELATED [ChemIDplus:] synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" RELATED [ChEBI:] synonym: "Ephedrine" RELATED [KEGG COMPOUND:] synonym: "(-)-Ephedrine" EXACT [KEGG COMPOUND:] synonym: "L-Ephedrine" RELATED [KEGG COMPOUND:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:261389 "Gmelin Registry Number" xref: ChEMBL:451701 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:299-42-3 "CAS Registry Number" xref: ChemIDplus:299-42-3 "CAS Registry Number" xref: KEGG COMPOUND:299-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C01575 "KEGG COMPOUND" is_a: CHEBI:25990 is_a: CHEBI:38605 relationship: is_conjugate_base_of CHEBI:57295 [Term] id: CHEBI:6794 name: metaraminol def: "A phenylethanolamine that has formula C9H13NO2." [] synonym: "metaraminolum" RELATED INN [ChemIDplus:] synonym: "L-Metaraminol" RELATED [DrugBank:] synonym: "3-Hydroxyphenylisopropanolamine" RELATED [ChemIDplus:] synonym: "M-Hydroxyphenylpropanolamine" RELATED [DrugBank:] synonym: "2-Amino-1-(m-hydroxyphenyl)-1-propanol" RELATED [ChemIDplus:] synonym: "m-Hydroxypropadrine" RELATED [ChemIDplus:] synonym: "metaraminol" RELATED INN [ChEBI:] synonym: "1-Metaraminol" RELATED [ChemIDplus:] synonym: "alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol" RELATED [ChemIDplus:] synonym: "Hydroxynorephedrine" RELATED [DrugBank:] synonym: "alpha-(m-Hydroxyphenyl)-beta-aminopropanol" RELATED [ChemIDplus:] synonym: "M-Hydroxy Norephedrine" RELATED [ChEBI:] synonym: "Metaraminol" EXACT [KEGG COMPOUND:] synonym: "1-(m-Hydroxyphenyl)-2-amino-1-propanol" RELATED [ChemIDplus:] synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "metaraminol" RELATED INN [ChemIDplus:] synonym: "(-)-Erythro-metaraminol" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07146 "KEGG COMPOUND" xref: ChemIDplus:54-49-9 "CAS Registry Number" xref: Beilstein:3198820 "Beilstein Registry Number" xref: ChEMBL:775270 "ChEMBL COMPOUND" xref: Patent:GB353361 "Patent" xref: Patent:CH162367 "Patent" xref: DrugBank:DB00610 "DrugBank" xref: Patent:US1948162 "Patent" xref: Patent:US1995709 "Patent" xref: Wikipedia:Metaraminol "Wikipedia" xref: Patent:US1951302 "Patent" xref: Patent:GB396951 "Patent" is_a: CHEBI:25990 relationship: has_role CHEBI:35569 [Term] id: CHEBI:6257 name: L-isoprenaline def: "An optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom." [] synonym: "(-)-Isoproterenol" RELATED [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopropyl norepinephrine" RELATED [ChemIDplus:] synonym: "(-)-Isoprenaline" RELATED [ChemIDplus:] synonym: "L-Isoprenaline" EXACT [KEGG COMPOUND:] synonym: "(R)-Isoprenaline" RELATED [ChemIDplus:] synonym: "l-Isoprenaline" EXACT [ChemIDplus:] synonym: "(-)-N-Isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "Levisoprenalina" RELATED INN [ChemIDplus:] synonym: "Levisoprenalinum" RELATED INN [ChemIDplus:] synonym: "l-Isoproterenol" RELATED [ChemIDplus:] synonym: "(R)-Isoproterenol" RELATED [ChemIDplus:] synonym: "Levisoprenaline" RELATED [KEGG COMPOUND:] synonym: "L-(-)-Isoproterenol" RELATED [ChemIDplus:] synonym: "l-Isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWZZKOKVBUJMES-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11703 "KEGG COMPOUND" xref: KEGG COMPOUND:51-31-0 "CAS Registry Number" xref: Beilstein:3203136 "Beilstein Registry Number" xref: ChEMBL:742262 "ChEMBL COMPOUND" xref: ChemIDplus:51-31-0 "CAS Registry Number" is_a: CHEBI:33567 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:35522 is_a: CHEBI:25990 [Term] id: CHEBI:63082 name: N-[2-hydroxy-5-(1-hydroxy-2-\{[1-(4-methoxyphenyl)propan-2-yl]amino\}ethyl)phenyl]formamide def: "A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent." [] synonym: "N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide" RELATED [ChEBI:] synonym: "2'-hydroxy-5'-{1-hydroxy-2-[(p-methoxy-alpha-methylphenethyl)amino]ethyl}formanilide" RELATED [ChEBI:] synonym: "2'-hydroxy-5'-(1-hydroxy-2-((p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide" RELATED [ChEBI:] synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805778 "ChEMBL COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:24079 is_a: CHEBI:50995 is_a: CHEBI:35681 is_a: CHEBI:25990 [Term] id: CHEBI:408174 name: arformoterol def: "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." [] synonym: "(-)-formoterol" RELATED [ChemIDplus:] synonym: "arformoterol" RELATED INN [KEGG DRUG:] synonym: "(R,R)-formoterol" RELATED [DrugBank:] synonym: "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2011014246 "Patent" xref: CiteXplore:20214460 "PubMed citation" xref: ChemIDplus:67346-49-0 "CAS Registry Number" xref: KEGG DRUG:D07463 "KEGG DRUG" xref: DrugBank:67346-49-0 "CAS Registry Number" xref: Beilstein:7861827 "Beilstein Registry Number" xref: DrugBank:DB01274 "DrugBank" xref: ChEMBL:15324892 "PubMed citation" xref: KEGG DRUG:67346-49-0 "CAS Registry Number" xref: CiteXplore:18990965 "PubMed citation" xref: CiteXplore:20406080 "PubMed citation" relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35522 is_a: CHEBI:63082 relationship: is_enantiomer_of CHEBI:63081 relationship: is_conjugate_base_of CHEBI:63107 [Term] id: CHEBI:5147 name: formoterol def: "A racemate consisting of equal amounts of arformoterol (the active enantiomer) and (S,S)-formoterol (the inactive enantiomer). Its fumaric acid salt is used as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." [] synonym: "N-{2-hydroxy-5-[(1RS)-1-hydroxy-2-{[(2RS)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" RELATED [ChEBI:] synonym: "(+-)-2'-hydroxy-5'-((RS)-1-hydroxy-2-(((RS)-p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide" RELATED [ChemIDplus:] synonym: "formoterolum" RELATED INN [ChemIDplus:] synonym: "(R*,R*)-(+-)-N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide" RELATED [ChEBI:] synonym: "(+-)-formoterol" RELATED [ChEBI:] synonym: "formoterol" RELATED INN [ChemIDplus:] synonym: "rac-N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:] xref: Patent:DE2305092 "Patent" xref: Reaxys:6741801 "Reaxys Registry Number" xref: KEGG COMPOUND:73573-87-2 "CAS Registry Number" xref: ChemIDplus:73573-87-2 "CAS Registry Number" xref: Patent:US3994974 "Patent" xref: KEGG COMPOUND:C07805 "KEGG COMPOUND" xref: Wikipedia:Formoterol "Wikipedia" xref: KEGG DRUG:D07990 "KEGG DRUG" xref: DrugBank:DB00983 "DrugBank" is_a: CHEBI:60911 relationship: has_part CHEBI:408174 relationship: has_part CHEBI:63081 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 relationship: is_conjugate_base_of CHEBI:63111 [Term] id: CHEBI:63081 name: (S,S)-formoterol def: "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration." [] synonym: "(+)-formoterol" RELATED [ChEBI:] synonym: "(S,S)-N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formaldehyde" RELATED [ChEBI:] synonym: "N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-ORAYPTAESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:957646 "ChEMBL COMPOUND" xref: Reaxys:7861826 "Reaxys Registry Number" is_a: CHEBI:63082 relationship: is_enantiomer_of CHEBI:408174 relationship: is_conjugate_base_of CHEBI:63110 [Term] id: CHEBI:36711 name: phosphoethanolamine synonym: "phosphoethanolamines" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:23981 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:28943 name: ceramide phosphoethanolamine alt_id: CHEBI:3550 alt_id: CHEBI:23070 alt_id: CHEBI:27492 is_a: CHEBI:17761 is_a: CHEBI:36711 is_a: CHEBI:35786 [Term] id: CHEBI:17553 name: O-phosphoethanolamine alt_id: CHEBI:12694 alt_id: CHEBI:4881 alt_id: CHEBI:14814 alt_id: CHEBI:23980 alt_id: CHEBI:14224 alt_id: CHEBI:44681 def: "The ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain." [] synonym: "pEtN" RELATED [ChEBI:] synonym: "OPE" RELATED [ChEBI:] synonym: "monoaminoethyl phosphate" RELATED [ChEBI:] synonym: "ethanolamine O-phosphate" RELATED [NIST Chemistry WebBook:] synonym: "phosphonoethanolamine" RELATED [ChEBI:] synonym: "ethanolamine O-phosphate" RELATED [ChEBI:] synonym: "PE" RELATED [ChEBI:] synonym: "O-phosphocolamine" RELATED [NIST Chemistry WebBook:] synonym: "colaminphosphoric acid" RELATED [ChEBI:] synonym: "phosphoryl-ethanolamine" RELATED [ChEBI:] synonym: "colamine phosphate" RELATED [ChemIDplus:] synonym: "EAP" RELATED [ChEBI:] synonym: "2-amino-ethanol phosphate" RELATED [ChEBI:] synonym: "colamine phosphoric acid" RELATED [ChEBI:] synonym: "PEA" RELATED [ChEBI:] synonym: "2-amino-ethanol dihydrogen phosphate" RELATED [ChEBI:] synonym: "2-aminoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanolamine acid phosphate" RELATED [ChEBI:] synonym: "PETN" RELATED [ChEBI:] synonym: "mono(2-aminoethyl) phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid 2-aminoethyl phenyl ester" RELATED [ChEBI:] synonym: "O-Phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "Phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "O-Phosphorylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Ethanolamine phosphate" RELATED [KEGG COMPOUND:] synonym: "C2H8NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1758916 "Reaxys Registry Number" xref: Beilstein:1758916 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1071-23-4 "CAS Registry Number" xref: Gmelin:663022 "Gmelin Registry Number" xref: ChEMBL:347962 "ChEMBL COMPOUND" xref: CiteXplore:7791524 "PubMed citation" xref: MetaCyc:PHOSPHORYL-ETHANOLAMINE "MetaCyc" xref: CiteXplore:1112054 "PubMed citation" xref: KEGG COMPOUND:C00346 "KEGG COMPOUND" xref: KEGG COMPOUND:1071-23-4 "CAS Registry Number" xref: ChemIDplus:1071-23-4 "CAS Registry Number" xref: PDBeChem:OPE "PDBeChem" is_a: CHEBI:36711 relationship: is_conjugate_acid_of CHEBI:58190 is_a: CHEBI:50994 [Term] id: CHEBI:36314 name: glycerophosphoethanolamine alt_id: CHEBI:26700 alt_id: CHEBI:35765 synonym: "glycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36711 is_a: CHEBI:37739 [Term] id: CHEBI:17476 name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12681 alt_id: CHEBI:21931 alt_id: CHEBI:60259 alt_id: CHEBI:26021 alt_id: CHEBI:18998 alt_id: CHEBI:11234 alt_id: CHEBI:7665 def: "A glycerophosphoethanolamine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamines" RELATED [ChEBI:] synonym: "O-1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "Phosphatidalethanolamine" RELATED [KEGG COMPOUND:] synonym: "O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "Ethanolamineplasmalogen" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-2-acylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "Plasmenylethanolamine" RELATED [KEGG COMPOUND:] synonym: "C8H14NO7PR2" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@@H](COC=C[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04756 "KEGG COMPOUND" is_a: CHEBI:36314 relationship: is_tautomer_of CHEBI:60260 [Term] id: CHEBI:59478 name: 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl-sn-glycero-3-phosphoethanolamine def: "The 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine." [] synonym: "(15E,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9E,12E)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(hexadec-1-enyl)-2-O-octadecadienoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "C39H74NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C\\C\\C=C\\CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+/t38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVXDBWIBQQKFU-YTHBNWPCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10080387 "PubMed citation" is_a: CHEBI:17476 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:36712 name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:21932 alt_id: CHEBI:19010 alt_id: CHEBI:12682 def: "A glycerophosphoethanolamine compound having an alkyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Alkyl-2-acylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C8H16NO7PR2" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04475 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:60520 is_a: CHEBI:36314 [Term] id: CHEBI:18382 name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11278 alt_id: CHEBI:601 alt_id: CHEBI:19012 is_a: CHEBI:36712 [Term] id: CHEBI:18244 name: 1-alkyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:19019 alt_id: CHEBI:19014 alt_id: CHEBI:11271 alt_id: CHEBI:602 alt_id: CHEBI:19017 is_a: CHEBI:36314 [Term] id: CHEBI:21311 name: L-glutamyl 5-glycerophosphoethanolamine is_a: CHEBI:24317 is_a: CHEBI:36314 [Term] id: CHEBI:25912 name: peptidyl-L-glutamyl 5-glycerophosphoethanolamine relationship: has_functional_parent CHEBI:21311 is_a: CHEBI:25919 [Term] id: CHEBI:37814 name: dialkylglycerophosphoethanolamine synonym: "dialkylglycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 [Term] id: CHEBI:35098 name: sn-caldarchaeo-1-phosphoethanolamine is_a: CHEBI:37814 relationship: has_functional_parent CHEBI:34606 [Term] id: CHEBI:35099 name: sn-caldito-1-phosphoethanolamine is_a: CHEBI:37814 [Term] id: CHEBI:52574 name: N-all-trans-retinylidenephosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-all-trans-retinylideneaminoethanol." [] synonym: "N-all-trans-retinylidenephosphatidylethanolamines" RELATED [ChEBI:] synonym: "C27H38NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C=N/CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36314 [Term] id: CHEBI:52571 name: N-arachidonoylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-arachidonoylaminoethanol." [] synonym: "N-arachidonoylphosphatidylethanolamines" RELATED [ChEBI:] synonym: "C27H42NO9PR2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36314 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:52578 name: alkylacylglycerophosphoethanolamine def: "A glycerophosphate compound having alkyl and acyl substituents on the glycerol hydroxy groups and its phosphorus acid component esterified with 2-aminoethanol" [] synonym: "O-alkyl-O-acylglycerophosphoethanolamines" RELATED [ChEBI:] synonym: "O-alkyl-O-acylglycerophosphoethanolamine" RELATED [ChEBI:] synonym: "alkylacylglycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52642 name: 1-O-hexadecyl-2-O-lauroylglycerophosphoethanolamine def: "An alkylacylglycerophosphoethanolamine that has formula C33H68NO7P." [] synonym: "25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H68NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=TXHQKPCKZVOXPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1810615 "Beilstein Registry Number" is_a: CHEBI:52578 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52592 name: N-retinylidene-N-retinylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)pyridinium bisretinoid" [] synonym: "phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:] synonym: "A2PE" RELATED [ChEBI:] synonym: "C47H63NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36314 is_a: CHEBI:26537 [Term] id: CHEBI:52590 name: dihydro-N-retinylidene-N-retinylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)dihydropyridine bisretinoid" [] synonym: "A2PE-H2" RELATED [ChEBI:] synonym: "dihydro-phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:] synonym: "C47H64NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1C=C(C=CN1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:26537 is_a: CHEBI:36314 [Term] id: CHEBI:59130 name: mono(p-azobenzenearsonic acid)-L-tyrosylglycerophosphorylethanolamine def: "The deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine." [] synonym: "mono(p-azobenzenearsonic acid)tyrosylglycerophosphorylethanolamine" RELATED [ChEBI:] synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA-Tyr-GPE" RELATED [ChEBI:] synonym: "C20H28AsN4O11P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28AsN4O11P/c22-17(20(29)23-7-8-35-37(33,34)36-12-16(27)11-26)9-13-1-6-19(28)18(10-13)25-24-15-4-2-14(3-5-15)21(30,31)32/h1-6,10,16-17,26-28H,7-9,11-12,22H2,(H,23,29)(H,33,34)(H2,30,31,32)/t16?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJBPUZKNKNBRJN-DJNXLDHESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1138864 "PubMed citation" is_a: CHEBI:36314 [Term] id: CHEBI:59129 name: mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine def: "The N-[(p-azobenzenearsonic acid)-L-tyrosyl] derivative of phosphatidylethanolamine." [] synonym: "ABA-Tyr-PE" RELATED [ChEBI:] synonym: "mono(p-azobenzenearsonic acid)tyrosylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-diacyloxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26AsN4O13PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1138864 "PubMed citation" is_a: CHEBI:36314 [Term] id: CHEBI:64574 name: lysophosphatidylethanolamine def: "A glycerophosphoethanolamine resulting from partial hydrolysis of a ethanolamine, which removes one of the fatty acid groups." [] synonym: "monoacylglycerophosphoethanolamine" RELATED [ChEBI:] is_a: CHEBI:36314 [Term] id: CHEBI:64569 name: lysophosphatidylethanolamine 20:4 def: "An acyl-sn-glycero-3-phosphoethanolamine in which the acyl group contains twenty carbons and four double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine." [] synonym: "LPE 20:4" RELATED [ChEBI:] synonym: "Lyso-PE(20:4)" RELATED [HMDB:] synonym: "LPE(20:4)" RELATED [HMDB:] synonym: "Lysophosphatidylethanolamine(20:4)" RELATED [HMDB:] synonym: "LysoPE(20:4)" RELATED [HMDB:] synonym: "PE 20:4_0.0" RELATED [ChEBI:] synonym: "C5H12NO6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP(O)(=O)OCCN)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64574 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64395 name: 1-arachidonoyl-sn-glycero-3-phosphoethanolamine def: "A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl." [] synonym: "LysoPE(20:4omega6/0:0)" RELATED [HMDB:] synonym: "LysoPE(20:4/0:0)" RELATED [HMDB:] synonym: "1-O-arachidonoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "PE(20:4(5Z,8Z,11Z,14Z)/0:0)" RELATED [LIPID MAPS:] synonym: "LPE(20:4)" RELATED [HMDB:] synonym: "Lysophosphatidylethanolamine(20:4)" RELATED [HMDB:] synonym: "1-arachidonyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "PE(20:4/0:0)" RELATED [LIPID MAPS:] synonym: "1-O-arachidonyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "LPE(20:4/0:0)" RELATED [HMDB:] synonym: "Lysophosphatidylethanolamine(20:4/0:0)" RELATED [HMDB:] synonym: "(5Z,8Z,11Z,14Z-eicosatetraenoyl)-lysophosphatidylethanolamine" RELATED [HMDB:] synonym: "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "LPE(20:4omega6/0:0)" RELATED [HMDB:] synonym: "LysoPE(20:4)" RELATED [HMDB:] synonym: "C25H44NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROPRRXYVXLDXQO-XSQXPFHXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP02050009 "LIPID MAPS instance" xref: HMDB:HMDB11517 "HMDB" is_a: CHEBI:29017 relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:64569 [Term] id: CHEBI:64575 name: lysophosphatidylethanolamine 18:1 def: "A lysophosphatidylethanolamine in which the acyl group is specified as octadecenoyl (position of double bond not specified). If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine." [] synonym: "octadecenoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "LysoPE(18:1)" RELATED [ChEBI:] synonym: "LPE 18:1" RELATED [ChEBI:] synonym: "octadecenoyl-lysophosphatidylethanolamine" RELATED [ChEBI:] synonym: "PE 18:1_0.0" RELATED [ChEBI:] synonym: "Lyso-PE(18:1)" RELATED [ChEBI:] synonym: "LPE(18:1)" RELATED [ChEBI:] synonym: "Lysophosphatidylethanolamine(18:1)" RELATED [ChEBI:] synonym: "C23H46NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP(O)(=O)OCCN)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64574 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64576 name: lysophosphatidylethanolamine 18:0 def: "A lysophosphatidylethanolamine in which the acyl group is specified as stearoyl (octadecanoyl). If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine." [] synonym: "Octadecanoyl-lysophosphatidylethanolamine" RELATED [ChEBI:] synonym: "Lyso-PE(18:0)" RELATED [ChEBI:] synonym: "LysoPE(18:0)" RELATED [ChEBI:] synonym: "PE 18:0_0.0" RELATED [ChEBI:] synonym: "octadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "stearoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "Lysophosphatidylethanolamine(18:0)" RELATED [ChEBI:] synonym: "LPE(18:0)" RELATED [ChEBI:] synonym: "Stearoyl phosphatidylethanolamine" RELATED [ChEBI:] synonym: "LPE 18:0" RELATED [ChEBI:] synonym: "C23H48NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC)(COP(O)(=O)OCCN)OC" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64574 relationship: has_role CHEBI:26619 [Term] id: CHEBI:55493 name: 1-O-acylglycerophosphoethanolamine def: "A glycerophosphoethanolamine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." [] synonym: "1-O-acylglycerophosphoethanolamines" RELATED [ChEBI:] synonym: "lysophosphatidylethanolamine" RELATED [ChEBI:] synonym: "C6H13NO7PR" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:64574 [Term] id: CHEBI:29017 name: 1-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:18992 alt_id: CHEBI:6266 alt_id: CHEBI:588 def: "A 1-O-acylglycerophosphoethanolamine having (R)-configuration." [] synonym: "L-2-Lysophosphatidylethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-sn-glycero-3-phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@@H](O)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGP02050000 "LIPID MAPS instance" xref: KEGG COMPOUND:C04438 "KEGG COMPOUND" is_a: CHEBI:55493 relationship: is_tautomer_of CHEBI:64381 [Term] id: CHEBI:28936 name: 2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12702 alt_id: CHEBI:6165 alt_id: CHEBI:7662 alt_id: CHEBI:21934 alt_id: CHEBI:19438 def: "A lysophosphatidylethanolamine in which the acyl group is located at position 2." [] synonym: "2-acyl-sn-glycero-3-phosphoethanolamine" EXACT [UniProt:] xref: KEGG COMPOUND:C05973 "KEGG COMPOUND" is_a: CHEBI:64574 [Term] id: CHEBI:16038 name: phosphatidylethanolamine alt_id: CHEBI:26031 alt_id: CHEBI:45210 alt_id: CHEBI:8129 alt_id: CHEBI:7661 alt_id: CHEBI:12701 alt_id: CHEBI:26030 alt_id: CHEBI:14803 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of ethanolamine." [] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "phosphatidylethanolamines" RELATED [ChEBI:] synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephalin" RELATED [KEGG COMPOUND:] synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylethanolamine" EXACT [KEGG COMPOUND:] synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10540156 "PubMed citation" xref: CiteXplore:3196084 "PubMed citation" xref: CiteXplore:7980848 "PubMed citation" xref: PDBeChem:PTY "PDBeChem" xref: KEGG COMPOUND:C00350 "KEGG COMPOUND" xref: LIPID MAPS:LMGP02010000 "LIPID MAPS instance" relationship: is_tautomer_of CHEBI:57613 is_a: CHEBI:36314 [Term] id: CHEBI:34083 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}ethanolamine is_a: CHEBI:16038 [Term] id: CHEBI:47764 name: 1,2-distearoylphosphatidylethanolamine def: "A phosphatidylethanolamine that has formula C41H82NO8P." [] synonym: "1,2-distearoylphosphatidylethanolamine" EXACT [ChemIDplus:] synonym: "octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChemIDplus:] synonym: "3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate" RELATED [IUPAC:] synonym: "DSPE" RELATED [ChemIDplus:] synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate" RELATED [ChemIDplus:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1811185 "Beilstein Registry Number" xref: LIPID MAPS:LMGP02010025 "LIPID MAPS instance" xref: Beilstein:1730642 "Beilstein Registry Number" xref: ChemIDplus:4537-76-2 "CAS Registry Number" is_a: CHEBI:16038 relationship: has_functional_parent CHEBI:28842 relationship: is_tautomer_of CHEBI:47768 relationship: is_conjugate_base_of CHEBI:47769 [Term] id: CHEBI:47766 name: (R)-1,2-distearoylphosphatidylethanolamine alt_id: CHEBI:44886 alt_id: CHEBI:47765 def: "An optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration." [] synonym: "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "1,2-Distearoyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "Distearoyl phosphatidylethanolamine" RELATED [LIPID MAPS:] synonym: "DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE" RELATED [PDBeChem:] synonym: "(R)-1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)ethane-1,2-diyl distearate" RELATED [ChemIDplus:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-LDLOPFEMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP02010097 "LIPID MAPS instance" xref: CiteXplore:21397464 "PubMed citation" xref: CiteXplore:16233428 "PubMed citation" xref: CiteXplore:18573626 "PubMed citation" xref: CiteXplore:19534457 "PubMed citation" xref: CiteXplore:18604658 "PubMed citation" xref: Beilstein:1730641 "Beilstein Registry Number" xref: Reaxys:1730641 "Reaxys Registry Number" xref: CiteXplore:19281828 "PubMed citation" xref: CiteXplore:15450304 "PubMed citation" xref: PDBeChem:PEH "PDBeChem" xref: ChemIDplus:1069-79-0 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:47767 relationship: is_tautomer_of CHEBI:39934 is_a: CHEBI:47764 [Term] id: CHEBI:47767 name: (S)-1,2-distearoylphosphatidylethanolamine def: "An optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration." [] synonym: "(2S)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47764 relationship: is_enantiomer_of CHEBI:47766 relationship: is_conjugate_base_of CHEBI:44887 [Term] id: CHEBI:52332 name: phosphatidyl-N,N-dimethylethanolamine def: "A phosphatidylethanolamine in which the amino group is dimethylated." [] synonym: "Phosphatidyl-N-dimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycero-3-phospho-(N-dimethyl)-ethanolamine" RELATED [SUBMITTER:] synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C04308 "KEGG COMPOUND" is_a: CHEBI:16038 relationship: is_tautomer_of CHEBI:64427 [Term] id: CHEBI:64595 name: 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine def: "A phosphatidyl-N,N-dimethylethanolamine (1,2-diacylglycero-3-phospho-N,N-dimethylethanolamine) in which the stereochemistry of the glycerol moiety is specified as sn." [] synonym: "1,2-diacyl-sn-glycero(3)phospho-N,N-dimethylethanolamine" RELATED [CBN:] synonym: "sn-phosphatidyl-N,N-dimethylethanolamine" RELATED [ChEBI:] synonym: "(3-sn-phosphatidyl)-N,N-dimethylethanolamine" RELATED [CBN:] synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52332 relationship: is_tautomer_of CHEBI:64572 [Term] id: CHEBI:60262 name: 1-sn-phosphatidylethanolamine def: "The members of the class of phosphatidylethanolamines which have the L-glycero-1-phosphate (D-glycero-3-phosphate) configuration." [] synonym: "1-sn-phosphatidylethanolamines" RELATED [ChEBI:] synonym: "L-2,3-diacylglycero-1-phosphoethanolamine" RELATED [ChEBI:] synonym: "3-D-phosphatidylethanolamine" RELATED [ChEBI:] synonym: "L-2,3-diacylglycero-1-phosphoethanolamines" RELATED [ChEBI:] synonym: "D-3-phosphatidylethanolamines" RELATED [ChEBI:] synonym: "D-1,2-diacylglycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamines" RELATED [ChEBI:] synonym: "L-1-phosphatidylethanolamine" RELATED [ChEBI:] synonym: "L-1-phosphatidylethanolamines" RELATED [ChEBI:] synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "D-1,2-diacylglycero-3-phosphoethanolamines" RELATED [ChEBI:] synonym: "1-L-phosphatidylethanolamines" RELATED [ChEBI:] synonym: "1-L-phosphatidylethanolamine" RELATED [ChEBI:] synonym: "D-3-phosphatidylethanolamine" RELATED [ChEBI:] synonym: "3-D-phosphatidylethanolamines" RELATED [ChEBI:] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:10432300 "PubMed citation" xref: CiteXplore:19014349 "PubMed citation" is_a: CHEBI:16038 relationship: is_tautomer_of CHEBI:60263 [Term] id: CHEBI:60285 name: dioleoyl phosphatidylethanolamine def: "A phosphatidylethanolamine in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "1,2-dioleoylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "DOPEA" RELATED [ChemIDplus:] synonym: "DOPE" RELATED [ChEBI:] synonym: "Dioleoylphosphatidylethanolamine" RELATED [ChemIDplus:] synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dioleoyl phosphatidylethanolamine" RELATED [ChEBI:] synonym: "C41H78NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=MWRBNPKJOOWZPW-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2112249 "PubMed citation" xref: Beilstein:2033835 "Beilstein Registry Number" xref: CiteXplore:1602135 "PubMed citation" xref: ChemIDplus:2462-63-7 "CAS Registry Number" is_a: CHEBI:16038 [Term] id: CHEBI:60286 name: 1-palmitoyl-2-oleoyl phosphatidylethanolamine def: "A phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively." [] synonym: "POPE" RELATED [ChemIDplus:] synonym: "2-oleoyl-1-palmitoylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "1-Palmitoyl-2-oleoylphosphatidylethanolamine" RELATED [ChemIDplus:] synonym: "2-oleoyl-1-palmitoyl phosphatidylethanolamine" RELATED [ChEBI:] synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Pops" RELATED [ChemIDplus:] synonym: "C39H76NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQVHHIBKUMWTI-ZCXUNETKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2112249 "PubMed citation" xref: Beilstein:6760305 "Beilstein Registry Number" xref: ChemIDplus:10015-88-0 "CAS Registry Number" xref: LIPID MAPS:LMGP02010018 "LIPID MAPS instance" is_a: CHEBI:16038 [Term] id: CHEBI:60287 name: 1-oleoyl phosphatidylethanolamine def: "A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl." [] synonym: "MOPE" RELATED [ChEBI:] synonym: "monooleoyl phosphatidylethanolamine" RELATED [ChEBI:] synonym: "monooleoylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "1-oleoylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "C23H46NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=PYVRVRFVLRNJLY-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP02050006 "LIPID MAPS instance" xref: CiteXplore:2112249 "PubMed citation" xref: Beilstein:2484858 "Beilstein Registry Number" is_a: CHEBI:16038 [Term] id: CHEBI:61232 name: N-acylphosphatidylethanolamine def: "A phosphatidylethanolamine in which the amine function has formed an amide with a fatty acid RCO2H." [] synonym: "NAPE" RELATED [SUBMITTER:] synonym: "C8H11NO9PR3" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8442663 "PubMed citation" xref: CiteXplore:7733669 "PubMed citation" xref: CiteXplore:14634025 "PubMed citation" xref: CiteXplore:16527816 "PubMed citation" xref: CiteXplore:19041747 "PubMed citation" xref: MetaCyc:N-Acylphosphatidylethanolamines "MetaCyc" is_a: CHEBI:16038 is_a: CHEBI:29347 relationship: is_conjugate_acid_of CHEBI:62537 [Term] id: CHEBI:64674 name: 1,2-diacyl-sn-glycero-3-phosphoethanolamine def: "An optically active form of phosphatidylethanolamine having R-configuration." [] synonym: "(2R)-1,2-diacylglycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16038 relationship: is_tautomer_of CHEBI:64612 [Term] id: CHEBI:17152 name: phosphatidyldi-N-methylethanolamine_tomerge alt_id: CHEBI:14798 alt_id: CHEBI:26026 alt_id: CHEBI:8125 is_a: CHEBI:16038 [Term] id: CHEBI:15958 name: phosphatidyl-N-methylethanolamine alt_id: CHEBI:14799 alt_id: CHEBI:26027 alt_id: CHEBI:14800 alt_id: CHEBI:8126 def: "A phosphatidylethanolamine in which the amino group is methylated." [] synonym: "phosphatidyl-N-methylethanolamines" RELATED [ChEBI:] synonym: "Phosphatidyl-N-methylethanolamine" EXACT [KEGG COMPOUND:] synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CNCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01241 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57588 is_a: CHEBI:16038 [Term] id: CHEBI:64596 name: 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine def: "A phosphatidyl-N-methylethanolamine (1,2-diacylglycero-3-phospho-N-methylethanolamine) in which the stereochemistry of the glycerol moiety is specified as sn." [] synonym: "(3-sn-phosphatidyl)-N-methylethanolamine" RELATED [CBN:] synonym: "1,2-diacyl-sn-glycero(3)phospho-N-methylethanolamine" RELATED [CBN:] synonym: "sn-phosphatidyl-N-methylethanolamine" RELATED [ChEBI:] synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CNCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:15958 relationship: is_tautomer_of CHEBI:64573 [Term] id: CHEBI:16996 name: L-histidinol phosphate alt_id: CHEBI:13119 alt_id: CHEBI:21327 alt_id: CHEBI:43319 alt_id: CHEBI:6242 def: "The O-phospho derivative of L-histidinol." [] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER" RELATED [PDBeChem:] synonym: "L-Histidinol phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H12N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(O)=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNDERHTHMWBSI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:792319 "Beilstein Registry Number" xref: PDBeChem:HSA "PDBeChem" xref: KEGG COMPOUND:C01100 "KEGG COMPOUND" xref: KEGG COMPOUND:25679-93-0 "CAS Registry Number" is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16255 relationship: is_conjugate_acid_of CHEBI:57980 [Term] id: CHEBI:15916 name: serine phosphoethanolamine alt_id: CHEBI:15082 alt_id: CHEBI:9117 def: "The O-phosphoethanolamine derivative of serine." [] synonym: "Serine ethanolamine phosphate" RELATED [ChemIDplus:] synonym: "O-[(2-aminoethoxy)hydroxyphosphinyl]serine" RELATED [ChEBI:] synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine" EXACT IUPAC_NAME [IUPAC:] synonym: "Serine phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03729 "KEGG COMPOUND" is_a: CHEBI:36711 is_a: CHEBI:26649 is_a: CHEBI:21968 relationship: is_tautomer_of CHEBI:57565 [Term] id: CHEBI:16542 name: L-serine phosphoethanolamine alt_id: CHEBI:21391 alt_id: CHEBI:13169 alt_id: CHEBI:6303 def: "The L-enantiomer of serine phosphoethanolamine." [] synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine" RELATED [IUPAC:] synonym: "L-serine 3-(2-aminoethyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Serine phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "L-Serine-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03872 "KEGG COMPOUND" is_a: CHEBI:15916 relationship: is_tautomer_of CHEBI:57804 [Term] id: CHEBI:2469 name: adefovir is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:16732 name: CDP-ethanolamine alt_id: CHEBI:3270 alt_id: CHEBI:13270 alt_id: CHEBI:13257 alt_id: CHEBI:20869 def: "A phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen." [] synonym: "cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester" RELATED [ChemIDplus:] synonym: "CDP ethanolamine" RELATED [ChemIDplus:] synonym: "cytidine 5'-[3-(2-aminoethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine diphosphate ethanolamine" RELATED [ChemIDplus:] synonym: "5'-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:67058 "Beilstein Registry Number" xref: KEGG COMPOUND:C00570 "KEGG COMPOUND" xref: ChemIDplus:3036-18-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57876 is_a: CHEBI:25604 is_a: CHEBI:36711 [Term] id: CHEBI:15868 name: CDP-N-methylethanolamine alt_id: CHEBI:13263 alt_id: CHEBI:20864 alt_id: CHEBI:3265 def: "A nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine." [] synonym: "cytidine 5'-{3-[2-(methylamino)ethyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-N-methylethanolamine" EXACT [KEGG COMPOUND:] synonym: "C12H22N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPRLQAZJOAGFP-QCNRFFRDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03486 "KEGG COMPOUND" is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16732 relationship: is_conjugate_acid_of CHEBI:57547 is_a: CHEBI:25604 [Term] id: CHEBI:64676 name: CDP-N,N-dimethylethanolamine def: "A nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine." [] synonym: "CDP-N-dimethylethanolamine" RELATED [MetaCyc:] synonym: "C13H24N4O11P2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/t8-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOYCPAILIPEVBT-HJQYOEGKSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD4FS-1 "MetaCyc" is_a: CHEBI:25604 is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16732 [Term] id: CHEBI:7880 name: 9-[2-(phosphonomethoxy)ethyl]guanine is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:31997 name: N,N-dimethylethanolamine phosphate def: "The N,N-dimethyl derivative of ethanolamine phosphate." [] synonym: "demanyl phosphate" RELATED [ChemIDplus:] synonym: "phosphodimethylethanolamine" RELATED [UniProt:] synonym: "2-dimethylaminoethyl phosphate" RELATED [ChemIDplus:] synonym: "Phosphodimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "2-(dimethylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, mono(2-(dimethylamino)ethyl) ester" RELATED [ChemIDplus:] synonym: "C4H12NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHVJAAEHMLMOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1766898 "Beilstein Registry Number" xref: KEGG COMPOUND:C13482 "KEGG COMPOUND" xref: ChemIDplus:6909-62-2 "CAS Registry Number" is_a: CHEBI:36711 relationship: is_conjugate_acid_of CHEBI:58641 [Term] id: CHEBI:52330 name: glycerophosphatidylethanolamine def: "A sn-glycerol 3-phosphate that has formula C5H14NO6P." [] synonym: "Glycerophosphorylethanolamine" RELATED [ChemIDplus:] synonym: "2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-Glycerol-3-phosphoethanolamine" RELATED [ChemIDplus:] synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNWSCPGTDBMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1190-00-7 "CAS Registry Number" xref: Beilstein:1785319 "Beilstein Registry Number" is_a: CHEBI:36711 is_a: CHEBI:26706 [Term] id: CHEBI:16929 name: sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12842 alt_id: CHEBI:26699 alt_id: CHEBI:10647 def: "A glycerophosphatidylethanolamine that has formula C5H14NO6P." [] synonym: "2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "sn-glycero-3-Phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "C5H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNWSCPGTDBMEW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01233 "KEGG COMPOUND" is_a: CHEBI:52330 relationship: is_tautomer_of CHEBI:57952 [Term] id: CHEBI:15785 name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11185 alt_id: CHEBI:11236 alt_id: CHEBI:564 alt_id: CHEBI:18958 synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C7H15NO6PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(COC=C[*])COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04635 "KEGG COMPOUND" is_a: CHEBI:52330 relationship: is_tautomer_of CHEBI:57514 [Term] id: CHEBI:7954 name: penbutolol is_a: CHEBI:23981 [Term] id: CHEBI:44356 name: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid alt_id: CHEBI:292 alt_id: CHEBI:44353 def: "A Good's buffer substance, pKa = 7.5 at 20 degreeC." [] synonym: "TES buffer" RELATED [ChEBI:] synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid" RELATED [ChemIDplus:] synonym: "TES" RELATED [KEGG COMPOUND:] synonym: "N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "C6H15NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)(CO)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05353 "KEGG COMPOUND" xref: KEGG COMPOUND:7365-44-8 "CAS Registry Number" xref: ChemIDplus:7365-44-8 "CAS Registry Number" xref: Beilstein:1957061 "Beilstein Registry Number" xref: PDBeChem:NES "PDBeChem" relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:23981 is_a: CHEBI:37793 is_a: CHEBI:39035 relationship: is_tautomer_of CHEBI:39036 [Term] id: CHEBI:46851 name: N-(2-hydroxyethyl)piperazine synonym: "N-(2-hydroxyethyl)piperazines" RELATED [ChEBI:] is_a: CHEBI:46845 is_a: CHEBI:23981 [Term] id: CHEBI:2401 name: acetophenazine def: "A N-(2-hydroxyethyl)piperazine that has formula C23H29N3O2S." [] synonym: "Acetophenazine" EXACT [KEGG COMPOUND:] synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H29N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2751-68-0 "CAS Registry Number" xref: ChEMBL:247927 "ChEMBL COMPOUND" xref: ChemIDplus:2751-68-0 "CAS Registry Number" xref: Wikipedia:Acetophenazine "Wikipedia" xref: KEGG COMPOUND:C06807 "KEGG COMPOUND" xref: Beilstein:57631 "Beilstein Registry Number" relationship: has_role CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:46845 is_a: CHEBI:46851 [Term] id: CHEBI:2402 name: acetophenazine dimaleate def: "A phenothiazine that has formula C23H29N3O2S.2C4H4O4." [] synonym: "2-acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate" RELATED [ChemIDplus:] synonym: "Tindal maleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)" RELATED [ChemIDplus:] synonym: "acetophenazine maleate" RELATED [ChemIDplus:] synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "acetophenazine dimaleate" EXACT [ChemIDplus:] synonym: "1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate" RELATED [ChemIDplus:] synonym: "C23H29N3O2S.2C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C31H37N3O10S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=NUKVZKPNSKJGBK-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00788 "KEGG DRUG" xref: ChemIDplus:5714-00-1 "CAS Registry Number" xref: KEGG COMPOUND:5714-00-1 "CAS Registry Number" relationship: has_role CHEBI:37930 relationship: has_part CHEBI:2401 is_a: CHEBI:38093 [Term] id: CHEBI:8028 name: perphenazine def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "Perfenazine" RELATED [ChemIDplus:] synonym: "perphenazinum" RELATED INN [WHO MedNet:] synonym: "perfenazina" RELATED INN [WHO MedNet:] synonym: "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "Trilafon" RELATED [ChemIDplus:] synonym: "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "Perphenazine" EXACT [KEGG COMPOUND:] synonym: "perphenazine" RELATED INN [WHO MedNet:] synonym: "Chlorpiprazine" RELATED [ChemIDplus:] synonym: "perphenazine" RELATED INN [WHO MedNet:] synonym: "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "Perphenazin" RELATED [ChemIDplus:] synonym: "C21H26ClN3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00503 "KEGG DRUG" xref: Patent:US2766235 "Patent" xref: NIST Chemistry WebBook:58-39-9 "CAS Registry Number" xref: Beilstein:54730 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:116505 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07427 "KEGG COMPOUND" xref: DrugBank:DB00850 "DrugBank" xref: Wikipedia:Perphenazine "Wikipedia" xref: KEGG COMPOUND:58-39-9 "CAS Registry Number" xref: ChemIDplus:58-39-9 "CAS Registry Number" xref: Patent:US2860138 "Patent" relationship: has_role CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:46845 is_a: CHEBI:46851 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 [Term] id: CHEBI:46756 name: HEPES relationship: has_role CHEBI:39011 is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:42334 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid alt_id: CHEBI:32949 alt_id: CHEBI:42332 def: "A Good's buffer substance, pKa = 7.55 at 20 degreeC." [] synonym: "Hepes" RELATED [ChemIDplus:] synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" RELATED [ChemIDplus:] synonym: "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7365-45-9 "CAS Registry Number" xref: Beilstein:883043 "Beilstein Registry Number" xref: PDBeChem:EPE "PDBeChem" is_a: CHEBI:46756 relationship: is_tautomer_of CHEBI:46755 relationship: is_conjugate_acid_of CHEBI:46757 is_a: CHEBI:33551 [Term] id: CHEBI:46755 name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate def: "A HEPES that has formula C8H18N2O4S." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46756 relationship: is_tautomer_of CHEBI:42334 relationship: is_conjugate_acid_of CHEBI:46757 [Term] id: CHEBI:46757 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate def: "A HEPES that has formula C8H17N2O4S." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:46756 relationship: is_conjugate_base_of CHEBI:42334 relationship: is_conjugate_base_of CHEBI:46755 [Term] id: CHEBI:32951 name: HEPPSO def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O5S." [] synonym: "beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid" RELATED [ChemIDplus:] synonym: "C9H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CC(O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=GIZQLVPDAOBAFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68399-78-0 "CAS Registry Number" xref: Beilstein:798996 "Beilstein Registry Number" is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:42298 name: HEPPS alt_id: CHEBI:42291 alt_id: CHEBI:32950 def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O4S." [] synonym: "Hepps" EXACT [ChemIDplus:] synonym: "4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "EPPS" RELATED [ChemIDplus:] synonym: "3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CCCS(O)(=O)=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=OWXMKDGYPWMGEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:EP1 "PDBeChem" xref: ChemIDplus:3957385 "Beilstein Registry Number" xref: Gmelin:1787069 "Gmelin Registry Number" xref: ChemIDplus:16052-06-5 "CAS Registry Number" is_a: CHEBI:46852 is_a: CHEBI:46851 [Term] id: CHEBI:44032 name: indinavir alt_id: CHEBI:5898 alt_id: CHEBI:44029 def: "A N-(2-hydroxyethyl)piperazine that has formula C36H47N5O4." [] synonym: "2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide" RELATED [ChemIDplus:] synonym: "(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Indinavir" EXACT [KEGG COMPOUND:] synonym: "C36H47N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Indinavir "Wikipedia" xref: ChEMBL:117170 "ChEMBL COMPOUND" xref: ChemIDplus:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C07051 "KEGG COMPOUND" is_a: CHEBI:46851 is_a: CHEBI:46853 relationship: has_role CHEBI:35660 is_a: CHEBI:35779 [Term] id: CHEBI:42016 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol is_a: CHEBI:23981 is_a: CHEBI:46910 [Term] id: CHEBI:45039 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol is_a: CHEBI:46910 is_a: CHEBI:23981 [Term] id: CHEBI:44921 name: 2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino\}ethanol is_a: CHEBI:23981 is_a: CHEBI:46910 [Term] id: CHEBI:47540 name: 3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea is_a: CHEBI:38338 is_a: CHEBI:23981 is_a: CHEBI:47857 is_a: CHEBI:36683 [Term] id: CHEBI:47539 name: 3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea is_a: CHEBI:36683 is_a: CHEBI:47857 is_a: CHEBI:23981 is_a: CHEBI:38338 [Term] id: CHEBI:41749 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:23981 is_a: CHEBI:55370 [Term] id: CHEBI:41360 name: \{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl\}acetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:23981 is_a: CHEBI:55370 [Term] id: CHEBI:52640 name: N-acylethanolamine alt_id: CHEBI:52579 alt_id: CHEBI:50870 def: "An ethanolamine substituted at nitrogen by an acyl group." [] synonym: "acylethanolamide" RELATED [ChEBI:] synonym: "acylethanolamides" RELATED [ChEBI:] synonym: "N-acylethanolamines" RELATED [ChEBI:] synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:] synonym: "OCCNC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23981 [Term] id: CHEBI:53081 name: prostaglandin F2alpha 1-ethanolamide def: "An N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine." [] synonym: "N-(9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine" RELATED [LIPID MAPS:] synonym: "PGF2alpha-EA" RELATED [LIPID MAPS:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "prostamide F2alpha" RELATED [UniProt:] synonym: "C22H39NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCVCLIRZZCGEMU-WLOFLUCMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010075 "LIPID MAPS instance" xref: CiteXplore:16150817 "PubMed citation" xref: Beilstein:10126778 "Beilstein Registry Number" xref: CiteXplore:18006499 "PubMed citation" is_a: CHEBI:52640 is_a: CHEBI:36066 relationship: has_functional_parent CHEBI:15553 [Term] id: CHEBI:53082 name: prostaglandin H2 1-ethanolamide def: "An N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine." [] synonym: "prostamide H2" RELATED [UniProt:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z)-N-(2-hydroxyethyl)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOUQZQORWGWEFM-WLOFLUCMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52640 relationship: has_functional_parent CHEBI:15554 is_a: CHEBI:26344 [Term] id: CHEBI:15897 name: N-(long-chain-acyl)ethanolamine alt_id: CHEBI:21485 alt_id: CHEBI:7099 alt_id: CHEBI:12537 is_a: CHEBI:52640 [Term] id: CHEBI:34488 name: (Z,Z,Z)-icosa-8,11,14-trienoylethanolamide def: "A N-(long-chain-acyl)ethanolamine that has formula C22H39NO2." [] synonym: "N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide" RELATED [KEGG COMPOUND:] synonym: "(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Homo-gamma-linolenylethanolamide" RELATED [ChemIDplus:] synonym: "8,11,14-Eicosatrienoylethanolamide" RELATED [KEGG COMPOUND:] synonym: "HGLEA" RELATED [ChemIDplus:] synonym: "Anandamide (20.3,n-6)" RELATED [ChemIDplus:] synonym: "C22H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=ULQWKETUACYZLI-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA08040011 "LIPID MAPS instance" xref: ChEMBL:300625 "ChEMBL COMPOUND" xref: ChemIDplus:150314-34-4 "CAS Registry Number" xref: KEGG COMPOUND:C13828 "KEGG COMPOUND" is_a: CHEBI:15897 [Term] id: CHEBI:2700 name: anandamide def: "A N-(long-chain-acyl)ethanolamine that has formula C22H37NO2." [] synonym: "N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "Anandamide" EXACT [KEGG COMPOUND:] synonym: "arachidonoyl ethanolamide" RELATED [ChemIDplus:] synonym: "Arachidonylethanolamide" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "N-arachidonoyl-2-hydroxyethylamide" RELATED [ChemIDplus:] synonym: "C22H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEQQWMQCRIYKG-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7079463 "Beilstein Registry Number" xref: KEGG COMPOUND:C11695 "KEGG COMPOUND" xref: KEGG COMPOUND:94421-68-8 "CAS Registry Number" xref: ChemIDplus:94421-68-8 "CAS Registry Number" xref: LIPID MAPS:LMFA08040001 "LIPID MAPS instance" xref: ChEMBL:116217 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:15897 [Term] id: CHEBI:64032 name: linoleoyl ethanolamide def: "An N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid." [] synonym: "(9Z,12Z)-N-(2-Hydroxyethyl)octadeca-9,12-dien-1-amide" RELATED [ChemIDplus:] synonym: "Monoethanolamine linoleic acid amide" RELATED [HMDB:] synonym: "Anandamide (18:2, n-6)" RELATED [LIPID MAPS:] synonym: "N-(2-Hydroxyethyl)linoleamide" RELATED [ChemIDplus:] synonym: "Linoleamide MEA" RELATED [HMDB:] synonym: "N-cis-9-cis-12-octadecadienoylethanolamine" RELATED [LIPID MAPS:] synonym: "Linoleoyl monoethanolamide" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)-9,12-octadecadienamide" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(9Z,12Z-octadecadienoyl)-ethanolamine" RELATED [LIPID MAPS:] synonym: "linoleoyl ethanolamide" EXACT [UniProt:] synonym: "Linoleic ethanolamide" RELATED [ChemIDplus:] synonym: "C20H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=KQXDGUVSAAQARU-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6440434 "Patent" xref: Patent:US5716627 "Patent" xref: Reaxys:7028984 "Reaxys Registry Number" xref: Patent:US5599548 "Patent" xref: HMDB:HMDB12252 "HMDB" xref: ChEMBL:351271 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA08040004 "LIPID MAPS instance" xref: Patent:EP1263286 "Patent" xref: ChemIDplus:68171-52-8 "CAS Registry Number" is_a: CHEBI:15897 relationship: has_functional_parent CHEBI:17351 relationship: has_role CHEBI:64033 [Term] id: CHEBI:2904 name: atenolol def: "An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent." [] synonym: "atenolol" RELATED INN [KEGG DRUG:] synonym: "atenololum" RELATED INN [ChemIDplus:] synonym: "2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:] synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00235 "KEGG DRUG" xref: Gmelin:2179742 "Gmelin Registry Number" xref: Wikipedia:Atenolol "Wikipedia" xref: Patent:US3663607 "Patent" xref: KEGG DRUG:29122-68-7 "CAS Registry Number" xref: Patent:DE2007751 "Patent" xref: Patent:US3836671 "Patent" xref: ChEMBL:101279 "ChEMBL COMPOUND" xref: ChemIDplus:29122-68-7 "CAS Registry Number" xref: DrugBank:29122-68-7 "CAS Registry Number" xref: DrugBank:DB00335 "DrugBank" xref: Beilstein:2739235 "Beilstein Registry Number" xref: NIST Chemistry WebBook:29122-68-7 "CAS Registry Number" is_a: CHEBI:23981 is_a: CHEBI:29347 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 is_a: CHEBI:35533 [Term] id: CHEBI:55352 name: (R)-atenolol def: "The (R)-enantiomer of atenolol." [] synonym: "(R)-(+)-Atenolol" RELATED [ChemIDplus:] synonym: "2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "atenolol" RELATED INN [ChEBI:] synonym: "(+)-Atenolol" RELATED [ChemIDplus:] synonym: "atenololum" RELATED INN [ChEBI:] synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4234250 "Beilstein Registry Number" xref: ChemIDplus:56715-13-0 "CAS Registry Number" xref: DrugBank:DB00335 "DrugBank" is_a: CHEBI:2904 [Term] id: CHEBI:31556 name: esatenolol def: "The (S)-enantiomer of atenolol." [] synonym: "esatenolol" RELATED INN [KEGG DRUG:] synonym: "S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide" RELATED [ChemIDplus:] synonym: "(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:] synonym: "2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "(-)-Atenolol" RELATED [ChemIDplus:] synonym: "(S)-Atenolol" RELATED [KEGG DRUG:] synonym: "2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93379-54-5 "CAS Registry Number" xref: KEGG DRUG:93379-54-5 "CAS Registry Number" xref: Beilstein:4234251 "Beilstein Registry Number" xref: ChEMBL:342993 "ChEMBL COMPOUND" xref: KEGG DRUG:D01471 "KEGG DRUG" xref: DrugBank:DB00335 "DrugBank" is_a: CHEBI:2904 relationship: has_role CHEBI:35530 [Term] id: CHEBI:2379 name: acebutolol def: "An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol." [] synonym: "Acebutolol" EXACT [KEGG COMPOUND:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide" RELATED [ChemIDplus:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetobutolol" RELATED INN [ChemIDplus:] synonym: "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide" RELATED [NIST Chemistry WebBook:] synonym: "acebutolol" RELATED INN [ChemIDplus:] synonym: "(+-)-acebutolol" RELATED [ChemIDplus:] synonym: "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide" RELATED [NIST Chemistry WebBook:] synonym: "acebutololum" RELATED INN [ChEBI:] synonym: "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone" RELATED [ChemIDplus:] synonym: "C18H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:37517-30-9 "CAS Registry Number" xref: ChemIDplus:2162244 "Beilstein Registry Number" xref: Patent:US3857952 "Patent" xref: ChEMBL:127347 "ChEMBL COMPOUND" xref: Gmelin:2179873 "Gmelin Registry Number" xref: DrugBank:DB01193 "DrugBank" xref: KEGG COMPOUND:37517-30-9 "CAS Registry Number" xref: Patent:ZA6808345 "Patent" xref: CiteXplore:1378852 "PubMed citation" xref: Wikipedia:Acebutolol "Wikipedia" xref: KEGG COMPOUND:C06803 "KEGG COMPOUND" xref: KEGG DRUG:D02338 "KEGG DRUG" xref: ChemIDplus:37517-30-9 "CAS Registry Number" relationship: has_role CHEBI:35530 is_a: CHEBI:23981 is_a: CHEBI:35533 relationship: is_conjugate_base_of CHEBI:62101 is_a: CHEBI:50995 is_a: CHEBI:37622 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35524 is_a: CHEBI:25698 [Term] id: CHEBI:3133 name: bitolterol def: "The di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." [] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate" RELATED [ChEBI:] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate" RELATED [ChemIDplus:] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester" RELATED [ChEBI:] synonym: "C28H31NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07534 "KEGG DRUG" xref: Patent:US4138581 "Patent" xref: KEGG COMPOUND:30392-40-6 "CAS Registry Number" xref: ChEMBL:775246 "ChEMBL COMPOUND" xref: ChemIDplus:30392-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C06853 "KEGG COMPOUND" xref: Wikipedia:Bitolterol "Wikipedia" xref: Beilstein:2229527 "Beilstein Registry Number" xref: DrugBank:DB00901 "DrugBank" xref: Patent:DE2015573 "Patent" is_a: CHEBI:23981 is_a: CHEBI:33308 is_a: CHEBI:51307 is_a: CHEBI:50995 is_a: CHEBI:35681 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:50266 [Term] id: CHEBI:59188 name: (R)-bitolterol def: "The (R)-enantiomer of bitolterol." [] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "C28H31NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-QHCPKHFHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3133 relationship: is_enantiomer_of CHEBI:59189 [Term] id: CHEBI:59189 name: (S)-bitolterol def: "The (S)-enantiomer of bitolterol." [] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" RELATED [ChEBI:] synonym: "C28H31NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-HSZRJFAPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3133 relationship: is_enantiomer_of CHEBI:59188 [Term] id: CHEBI:4646 name: dipivefrin def: "The dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension." [] synonym: "Dipivefrine" RELATED [KEGG COMPOUND:] synonym: "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol" RELATED [ChEBI:] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dipivalyl epinephrine" RELATED [ChEBI:] synonym: "Dipivefrin" EXACT [KEGG COMPOUND:] synonym: "dipivefrinum" RELATED INN [ChemIDplus:] synonym: "dipivefrine" RELATED INN [ChEBI:] synonym: "(+-)-4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate" RELATED [ChEBI:] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate" RELATED [ChEBI:] synonym: "dipivefrina" RELATED INN [ChemIDplus:] synonym: "C19H29NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:52365-63-6 "CAS Registry Number" xref: Patent:US4085270 "Patent" xref: Patent:DE2343657 "Patent" xref: Patent:US3809714 "Patent" xref: ChEMBL:775213 "ChEMBL COMPOUND" xref: Patent:DE2152058 "Patent" xref: ChemIDplus:52365-63-6 "CAS Registry Number" xref: KEGG DRUG:D02349 "KEGG DRUG" xref: KEGG COMPOUND:C06963 "KEGG COMPOUND" xref: Wikipedia:Dipivefrin "Wikipedia" xref: Beilstein:2165183 "Beilstein Registry Number" xref: DrugBank:DB00449 "DrugBank" is_a: CHEBI:23981 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:37886 relationship: has_role CHEBI:35524 relationship: has_functional_parent CHEBI:33568 is_a: CHEBI:50784 relationship: has_role CHEBI:39456 [Term] id: CHEBI:61238 name: 2-(piperidin-1-yl)ethanol def: "A member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group." [] synonym: "2-(1-piperidinyl)ethanol" RELATED [ChemIDplus:] synonym: "beta-piperidylethanol" RELATED [ChemIDplus:] synonym: "2-(piperidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-piperidinoethanol" RELATED [ChemIDplus:] synonym: "1-piperidineethanol" RELATED [ChemIDplus:] synonym: "N-(hydroxyethyl)piperidine" RELATED [ChemIDplus:] synonym: "N-(2-hydroxyethyl)piperidine" RELATED [ChemIDplus:] synonym: "1-(2-hydroxyethyl)piperidine" RELATED [ChemIDplus:] synonym: "2-Piperidinoethanol" RELATED [ChemIDplus:] synonym: "C7H15NO" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KZTWONRVIPPDKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3040-44-6 "CAS Registry Number" xref: Reaxys:103390 "Reaxys Registry Number" xref: ChEMBL:295917 "ChEMBL COMPOUND" is_a: CHEBI:26151 is_a: CHEBI:50996 is_a: CHEBI:15734 is_a: CHEBI:23981 [Term] id: CHEBI:5088 name: flavoxate def: "A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol." [] synonym: "flavoxato" RELATED INN [ChemIDplus:] synonym: "Flavoxate" EXACT [KEGG COMPOUND:] synonym: "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "flavoxate" RELATED INN [ChemIDplus:] synonym: "beta-piperidinoethyl 3-methylflavone-8-carboxylate" RELATED [ChEBI:] synonym: "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate" RELATED [ChemIDplus:] synonym: "2-piperidinoethyl 3-methylflavone-8-carboxylate" RELATED [ChEBI:] synonym: "2-(1-piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate" RELATED [NIST Chemistry WebBook:] synonym: "flavoxatum" RELATED INN [ChemIDplus:] synonym: "C24H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01148 "DrugBank" xref: Wikipedia:Flavoxate "Wikipedia" xref: NIST Chemistry WebBook:15301-69-6 "CAS Registry Number" xref: Patent:US3350411 "Patent" xref: KEGG COMPOUND:C07809 "KEGG COMPOUND" xref: ChemIDplus:15301-69-6 "CAS Registry Number" xref: Reaxys:1300115 "Reaxys Registry Number" xref: KEGG COMPOUND:15301-69-6 "CAS Registry Number" xref: ChEMBL:518484 "ChEMBL COMPOUND" xref: KEGG DRUG:D07961 "KEGG DRUG" xref: Patent:US2921070 "Patent" is_a: CHEBI:26151 is_a: CHEBI:24043 is_a: CHEBI:33308 relationship: has_role CHEBI:50370 is_a: CHEBI:50996 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:53784 relationship: is_conjugate_base_of CHEBI:61236 relationship: has_functional_parent CHEBI:61237 relationship: has_functional_parent CHEBI:61238 [Term] id: CHEBI:63622 name: sotalol alt_id: CHEBI:9206 def: "A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is sustituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias." [] synonym: "4'-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide" RELATED [ChemIDplus:] synonym: "beta-cardone" RELATED [ChemIDplus:] synonym: "sotalolum" RELATED INN [ChemIDplus:] synonym: "N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sotalol" RELATED INN [ChemIDplus:] synonym: "Sotalol" EXACT [KEGG COMPOUND:] synonym: "C12H20N2O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21553267 "PubMed citation" xref: ChemIDplus:3930-20-9 "CAS Registry Number" xref: DrugBank:DB00489 "DrugBank" xref: CiteXplore:21854895 "PubMed citation" xref: CiteXplore:20562595 "PubMed citation" xref: Wikipedia:Sotalol "Wikipedia" xref: KEGG DRUG:D08525 "KEGG DRUG" xref: Reaxys:2380820 "Reaxys Registry Number" xref: ChEMBL:105528 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07309 "KEGG COMPOUND" xref: KEGG COMPOUND:3930-20-9 "CAS Registry Number" is_a: CHEBI:23981 is_a: CHEBI:50995 is_a: CHEBI:35681 is_a: CHEBI:35358 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: is_conjugate_base_of CHEBI:63647 [Term] id: CHEBI:16255 name: L-histidinol alt_id: CHEBI:6241 alt_id: CHEBI:13118 alt_id: CHEBI:21326 def: "An amino alcohol that has formula C6H11N3O." [] synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Histidinol" EXACT [KEGG COMPOUND:] synonym: "C6H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CO)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:122279 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00860 "KEGG COMPOUND" is_a: CHEBI:24780 relationship: is_conjugate_base_of CHEBI:57699 is_a: CHEBI:22478 [Term] id: CHEBI:25604 name: nucleotide-(amino alcohol)s is_a: CHEBI:22478 is_a: CHEBI:36976 [Term] id: CHEBI:49086 name: CDP-choline(1+) def: "A nucleotide-(amino alcohol)s that has formula C14H27N4O11P2." [] synonym: "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester" RELATED [ChemIDplus:] synonym: "C14H27N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:1141291 "ChEMBL COMPOUND" xref: ChemIDplus:1256-10-6 "CAS Registry Number" xref: Beilstein:4169611 "Beilstein Registry Number" is_a: CHEBI:25604 relationship: is_conjugate_acid_of CHEBI:16436 relationship: is_conjugate_acid_of CHEBI:58779 [Term] id: CHEBI:35533 name: propanolamine synonym: "propanolamines" RELATED [ChEBI:] synonym: "propanolamine" EXACT [ChEBI:] is_a: CHEBI:22478 [Term] id: CHEBI:6904 name: metoprolol def: "A propanolamine that has formula C15H25NO3." [] synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" RELATED [ChEBI:] synonym: "Metoprolol" EXACT [KEGG DRUG:] synonym: "(RS)-Metoprolol" RELATED [ChemIDplus:] synonym: "Metoprolol" EXACT [KEGG COMPOUND:] synonym: "3-[4-(2-methoxyethyl)phenoxy]-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:37350-58-6 "CAS Registry Number" xref: KEGG DRUG:D02358 "KEGG DRUG" xref: KEGG COMPOUND:C07202 "KEGG COMPOUND" xref: ChEMBL:100789 "ChEMBL COMPOUND" xref: Wikipedia:Metoprolol "Wikipedia" xref: ChemIDplus:37350-58-6 "CAS Registry Number" xref: ChemIDplus:51384-51-1 "CAS Registry Number" relationship: has_role CHEBI:35530 is_a: CHEBI:35533 is_a: CHEBI:25698 is_a: CHEBI:35618 is_a: CHEBI:35681 [Term] id: CHEBI:238698 name: bevantolol def: "3-Aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension." [] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChemIDplus:] synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEMBL:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "(+-)-bevantolol" RELATED [ChEBI:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59170-23-9 "CAS Registry Number" xref: Beilstein:2769444 "Beilstein Registry Number" xref: Patent:US3857891 "Patent" xref: Patent:US4994618 "Patent" xref: DrugBank:DB01295 "DrugBank" xref: Patent:BE790165 "Patent" is_a: CHEBI:35533 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 [Term] id: CHEBI:59184 name: (R)-bevantolol def: "The (R)-enantiomer of bevantolol." [] synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "(R)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01295 "DrugBank" is_a: CHEBI:238698 relationship: is_enantiomer_of CHEBI:59185 [Term] id: CHEBI:59185 name: (S)-bevantolol def: "The (S)-enantiomer of bevantolol." [] synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "(S)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "(S)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:] synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01295 "DrugBank" is_a: CHEBI:238698 relationship: is_enantiomer_of CHEBI:59184 [Term] id: CHEBI:3082 name: betaxolol alt_id: CHEBI:101354 def: "3-Aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure." [] synonym: "betaxolol" RELATED INN [ChemIDplus:] synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:] synonym: "betaxololum" RELATED INN [ChemIDplus:] synonym: "1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol" RELATED [ChemIDplus:] synonym: "C18H29NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: Patent:DE2649605 "Patent" xref: KEGG DRUG:D07526 "KEGG DRUG" xref: KEGG COMPOUND:C06849 "KEGG COMPOUND" xref: Beilstein:1991268 "Beilstein Registry Number" xref: Wikipedia:Betaxolol "Wikipedia" xref: Patent:US4252984 "Patent" xref: KEGG COMPOUND:63659-18-7 "CAS Registry Number" xref: ChemIDplus:63659-18-7 "CAS Registry Number" xref: ChEMBL:14971904 "PubMed citation" xref: ChEMBL:1361581 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:15993593 "PubMed citation" relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 is_a: CHEBI:35533 [Term] id: CHEBI:59251 name: (R)-betaxolol def: "The (R)-enantiomer of betaxolol." [] synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "betaxolol" RELATED INN [ChemIDplus:] synonym: "(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:] synonym: "betaxololum" RELATED INN [ChemIDplus:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIUTZDMDHAVTP-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: ChEMBL:893298 "ChEMBL COMPOUND" xref: Beilstein:6064195 "Beilstein Registry Number" is_a: CHEBI:3082 relationship: is_enantiomer_of CHEBI:59254 [Term] id: CHEBI:59254 name: (S)-betaxolol def: "The (S)-enantiomer of betaxolol." [] synonym: "betaxolol" RELATED INN [ChemIDplus:] synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "betaxololum" RELATED INN [ChemIDplus:] synonym: "(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIUTZDMDHAVTP-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: ChEMBL:775225 "ChEMBL COMPOUND" xref: Beilstein:6064196 "Beilstein Registry Number" xref: Wikipedia:Levobetaxolol "Wikipedia" is_a: CHEBI:3082 relationship: is_enantiomer_of CHEBI:59251 [Term] id: CHEBI:6897 name: metipranolol alt_id: CHEBI:355221 def: "3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma." [] synonym: "metipranololum" RELATED INN [ChemIDplus:] synonym: "(+-)-metipranolol" RELATED [ChEBI:] synonym: "Metipranolol" EXACT [KEGG COMPOUND:] synonym: "4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "metipranolol" RELATED INN [ChemIDplus:] synonym: "Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester" RELATED [ChEMBL:] synonym: "C17H27NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Metipranolol "Wikipedia" xref: KEGG COMPOUND:22664-55-7 "CAS Registry Number" xref: KEGG COMPOUND:C07915 "KEGG COMPOUND" xref: ChemIDplus:22664-55-7 "CAS Registry Number" xref: KEGG DRUG:D02374 "KEGG DRUG" xref: DrugBank:DB01214 "DrugBank" xref: Reaxys:2152010 "Reaxys Registry Number" is_a: CHEBI:35533 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 is_a: CHEBI:47622 is_a: CHEBI:35618 is_a: CHEBI:50995 [Term] id: CHEBI:6438 name: levobunolol def: "A propanolamine that has formula C17H25NO3." [] synonym: "Levobunolol" EXACT [KEGG COMPOUND:] synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChemIDplus:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07914 "KEGG COMPOUND" xref: KEGG COMPOUND:47141-42-4 "CAS Registry Number" xref: Beilstein:6484587 "Beilstein Registry Number" xref: ChEMBL:775188 "ChEMBL COMPOUND" xref: ChemIDplus:47141-42-4 "CAS Registry Number" xref: Wikipedia:Levobunolol "Wikipedia" relationship: has_role CHEBI:39456 relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:35533 [Term] id: CHEBI:30268 name: dihydrolevobunolol def: "A propanolamine that has formula C17H27NO3." [] synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-SFVWDYPZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6415212 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:6438 is_a: CHEBI:35533 [Term] id: CHEBI:27373 name: pantothenol alt_id: CHEBI:7917 alt_id: CHEBI:25849 def: "An amino alcohol that has formula C9H19NO4." [] synonym: "Ilopan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "dexpanthenol" RELATED INN [ChemIDplus:] synonym: "Bepanthen" RELATED [KEGG COMPOUND:] synonym: "Cozyme" RELATED [KEGG COMPOUND:] synonym: "Ilopan" RELATED [KEGG COMPOUND:] synonym: "Pantol" RELATED [KEGG COMPOUND:] synonym: "Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "Bepantol" RELATED [KEGG COMPOUND:] synonym: "Panthoderm" RELATED [KEGG COMPOUND:] synonym: "Dexpanthenol" RELATED [KEGG COMPOUND:] synonym: "Bepanthene" RELATED [KEGG COMPOUND:] synonym: "D(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "Motilyn" RELATED [KEGG COMPOUND:] synonym: "Panthenol" RELATED [KEGG COMPOUND:] synonym: "Provitamin B" RELATED [KEGG COMPOUND:] synonym: "Thenalton" RELATED [KEGG COMPOUND:] synonym: "D(+)-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Pantothenol" EXACT [KEGG COMPOUND:] synonym: "D-P-A Injection" RELATED [KEGG COMPOUND:] synonym: "D-Panthenol" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenol" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Panadon" RELATED [KEGG COMPOUND:] synonym: "N-Pantoyl-propanolamine" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "Synapan" RELATED [KEGG COMPOUND:] synonym: "Zentinic" RELATED [KEGG COMPOUND:] synonym: "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide" RELATED [KEGG COMPOUND:] synonym: "C9H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPLKNRPJHDVJA-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724947 "Beilstein Registry Number" xref: Patent:CH227706 "Patent" xref: Wikipedia:Dexpanthenol "Wikipedia" xref: ChEMBL:774930 "ChEMBL COMPOUND" xref: KEGG DRUG:D00193 "KEGG DRUG" xref: Patent:GB582156 "Patent" xref: Patent:US2413077 "Patent" xref: KEGG COMPOUND:81-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C05944 "KEGG COMPOUND" is_a: CHEBI:22478 is_a: CHEBI:29347 relationship: has_role CHEBI:38323 relationship: has_role CHEBI:50188 [Term] id: CHEBI:46516 name: (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol is_a: CHEBI:38418 is_a: CHEBI:22478 [Term] id: CHEBI:39043 name: BES relationship: has_role CHEBI:39011 is_a: CHEBI:22478 [Term] id: CHEBI:39041 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid def: "A Good's buffer substance, pKa = 7.15 at 20 degreeC." [] synonym: "N,N-bis(2-hydroxyethyl)aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "BES" RELATED [ChemIDplus:] synonym: "2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "N,N-bis(2-hydroxyethyl)taurine" RELATED [NIST Chemistry WebBook:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10191-18-1 "CAS Registry Number" xref: ChemIDplus:10191-18-1 "CAS Registry Number" xref: ChemIDplus:1781572 "Beilstein Registry Number" xref: Gmelin:4132 "Gmelin Registry Number" is_a: CHEBI:39043 relationship: is_tautomer_of CHEBI:39045 relationship: is_conjugate_acid_of CHEBI:39046 is_a: CHEBI:37793 [Term] id: CHEBI:59654 name: prolinols def: "The class of all compounds which contain a prolinol skeleton." [] is_a: CHEBI:22478 is_a: CHEBI:38260 [Term] id: CHEBI:59652 name: prolinol def: "An amino alcohol formed by reduction of the amino acid proline." [] synonym: "pyrrolidin-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrolidine-2-methanol" RELATED [ChEBI:] synonym: "2-pyrrolidinemethanol" RELATED [ChemIDplus:] synonym: "2-hydroxymethylpyrrolidine" RELATED [ChEBI:] synonym: "(pyrrolidin-2-yl)methanol" RELATED [ChEBI:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "OCC1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HVVNJUAVDAZWCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:498-63-5 "CAS Registry Number" xref: Beilstein:79844 "Beilstein Registry Number" is_a: CHEBI:59654 [Term] id: CHEBI:60841 name: 2,3-dihydro-3-hydroxyanthranilic acid def: "An amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group." [] synonym: "6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC1C(O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33709 is_a: CHEBI:22478 relationship: is_tautomer_of CHEBI:60847 [Term] id: CHEBI:60840 name: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration." [] synonym: "(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "(5S,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60841 relationship: is_enantiomer_of CHEBI:60842 relationship: is_tautomer_of CHEBI:60845 [Term] id: CHEBI:60850 name: cis-2,3-dihydro-3-hydroxyanthranilic acid def: "A racemate comprising (2R,3S)- and (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "cis-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "cis-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "rac-(5R,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:60840 relationship: has_part CHEBI:60842 relationship: is_tautomer_of CHEBI:60852 is_a: CHEBI:60911 [Term] id: CHEBI:60842 name: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration." [] synonym: "(5R,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-RITPCOANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60841 relationship: is_enantiomer_of CHEBI:60840 relationship: is_tautomer_of CHEBI:60846 [Term] id: CHEBI:60843 name: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration." [] synonym: "(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60841 relationship: is_enantiomer_of CHEBI:60844 relationship: is_tautomer_of CHEBI:60848 [Term] id: CHEBI:60851 name: trans-2,3-dihydro-3-hydroxyanthranilic acid def: "A racemate comprising (2R,3R)- and (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "trans-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "rac-(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" RELATED [ChEBI:] xref: Reaxys:6389493 "Reaxys Registry Number" relationship: has_part CHEBI:60843 relationship: has_part CHEBI:60844 relationship: is_tautomer_of CHEBI:60853 is_a: CHEBI:60911 [Term] id: CHEBI:60844 name: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid alt_id: CHEBI:43073 def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration." [] synonym: "(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID" RELATED [PDBeChem:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15545603 "PubMed citation" xref: CiteXplore:15449932 "PubMed citation" xref: CiteXplore:19053436 "PubMed citation" xref: PDBeChem:HHA "PDBeChem" is_a: CHEBI:60841 relationship: is_enantiomer_of CHEBI:60843 relationship: is_tautomer_of CHEBI:60849 [Term] id: CHEBI:33709 name: amino acid alt_id: CHEBI:13815 alt_id: CHEBI:22477 def: "A carboxylic acid containing one or more amino groups." [] synonym: "amino acids" RELATED [ChEBI:] synonym: "Aminokarbonsaeure" RELATED [ChEBI:] synonym: "Aminocarbonsaeure" RELATED [ChEBI:] synonym: "Aminosaeure" RELATED [ChEBI:] is_a: CHEBI:50047 relationship: is_conjugate_acid_of CHEBI:37022 is_a: CHEBI:33575 [Term] id: CHEBI:33708 name: amino-acid residue def: "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue." [] synonym: "amino acid residue" RELATED [ChEBI:] synonym: "amino-acid residues" RELATED [JCBN:] synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC:] relationship: is_substituent_group_from CHEBI:33709 is_a: CHEBI:33247 [Term] id: CHEBI:16670 name: peptide alt_id: CHEBI:7990 alt_id: CHEBI:25906 alt_id: CHEBI:14753 def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid." [] synonym: "peptidos" RELATED [ChEBI:] synonym: "peptido" RELATED [ChEBI:] synonym: "Peptid" RELATED [ChEBI:] synonym: "Peptide" EXACT [KEGG COMPOUND:] synonym: "peptides" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO2R(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00012 "KEGG COMPOUND" relationship: has_part CHEBI:33708 is_a: CHEBI:37622 relationship: is_tautomer_of CHEBI:60466 is_a: CHEBI:50047 [Term] id: CHEBI:35256 name: nucleotide-glycopeptide is_a: CHEBI:16670 [Term] id: CHEBI:35257 name: UDP-glycopeptide is_a: CHEBI:35256 [Term] id: CHEBI:27835 name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2 alt_id: CHEBI:9828 alt_id: CHEBI:22121 is_a: CHEBI:35257 [Term] id: CHEBI:28360 name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala alt_id: CHEBI:9829 alt_id: CHEBI:22122 is_a: CHEBI:35257 [Term] id: CHEBI:28639 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid alt_id: CHEBI:13481 alt_id: CHEBI:13463 alt_id: CHEBI:9831 alt_id: CHEBI:22124 alt_id: CHEBI:13460 def: "A UDP-glycopeptide that has formula C35H55N7O26P2." [] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-oxo-1-{[(2S)-1-{[(1R)-4-{[(2S,6R)-6-aminoheptan-2-yl]amino}-1-carboxy-4-oxobutyl]amino}-1-oxopropan-2-yl]amino}propan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm" RELATED [IUBMB:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "C35H55N7O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHLBZKCGUXHGP-YTNWDHIOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04877 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:58582 [Term] id: CHEBI:28289 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine alt_id: CHEBI:13464 alt_id: CHEBI:13484 alt_id: CHEBI:22130 def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-QCUJSUFMSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C04700 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16970 relationship: is_conjugate_acid_of CHEBI:58559 [Term] id: CHEBI:9837 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine def: "A UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine that has formula C34H55N7O24P2." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-BSIIKIOPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04700 "KEGG COMPOUND" is_a: CHEBI:28289 relationship: has_functional_parent CHEBI:46143 [Term] id: CHEBI:16970 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid alt_id: CHEBI:13482 alt_id: CHEBI:22125 alt_id: CHEBI:13461 alt_id: CHEBI:9832 def: "A UDP-glycopeptide that has formula C28H43N5O23P2." [] synonym: "UDP-Mur2Ac-L-Ala-D-Glu" RELATED [IUBMB:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamo-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-MurNAc-L-Ala-D-Glu" RELATED [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid" EXACT [UniProt:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "C28H43N5O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJZCATPXPWFLHF-DNMPHPEFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8250679 "Beilstein Registry Number" xref: KEGG COMPOUND:C00692 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16932 relationship: is_conjugate_acid_of CHEBI:57968 [Term] id: CHEBI:46143 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid def: "A UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid that has formula C28H43N5O23P2." [] synonym: "URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE" RELATED [PDBeChem:] synonym: "C28H43N5O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJZCATPXPWFLHF-HPUCEMLMSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:UAG "PDBeChem" is_a: CHEBI:16970 [Term] id: CHEBI:48740 name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "D-Lys(UDP-MurNAc-L-Ala-D-Glu)" RELATED [ChEBI:] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJBCXPZQHYEFSH-DDZDIQEBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16970 relationship: is_conjugate_acid_of CHEBI:58755 [Term] id: CHEBI:18199 name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:13462 alt_id: CHEBI:9833 alt_id: CHEBI:22126 def: "UDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group)." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala" RELATED [IUBMB:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C41H65N9O28P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMWOXEZVYQDRDF-MCZXNMLPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10760092 "Reaxys Registry Number" xref: KEGG COMPOUND:C04882 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:61386 [Term] id: CHEBI:28081 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine alt_id: CHEBI:22127 alt_id: CHEBI:9834 is_a: CHEBI:35257 [Term] id: CHEBI:17277 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13485 alt_id: CHEBI:9835 alt_id: CHEBI:22128 alt_id: CHEBI:13465 def: "UDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group)." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:] synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(58)44-18(3)38(63)64)43-35(61)21(8-6-7-12-41)47-36(62)22(9-10-26(53)54)46-33(59)17(2)42-34(60)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)49-13-11-25(52)48-40(49)65/h11,13,16-19,21-24,27-31,37,39,50,55-57H,6-10,12,14-15,41H2,1-5H3,(H,42,60)(H,43,61)(H,44,58)(H,45,51)(H,46,59)(H,47,62)(H,53,54)(H,63,64)(H,66,67)(H,68,69)(H,48,52,65)/t16-,17+,18-,19?,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAXSYKNMKWGHOF-QCPWMREWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04846 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:58086 [Term] id: CHEBI:17329 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9836 alt_id: CHEBI:13483 alt_id: CHEBI:22129 def: "A UDP-glycopeptide that has formula C43H70N10O27P2." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C43H70N10O27P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOIHXKOMJNILFH-OJLNBEQTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04894 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:58106 [Term] id: CHEBI:16329 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine alt_id: CHEBI:13479 alt_id: CHEBI:9838 alt_id: CHEBI:22131 def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "uridine 5'-(3-{2-acetamido-3-O-[1-({(2S)-1-[(4-{[(1S)-5-amino-1-carboxypentyl]amino}-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl}amino)-1-oxopropan-2-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys)" RELATED [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBLSQNZKMJACT-SUZIGWMFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05892 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:57736 [Term] id: CHEBI:16574 name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13494 alt_id: CHEBI:13480 alt_id: CHEBI:9841 alt_id: CHEBI:13501 alt_id: CHEBI:22136 def: "A UDP-glycopeptide that has formula C40H65N9O26P2." [] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [ChEBI:] synonym: "uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-aminobutyl)-2,13-dicarboxy-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:] synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFMVORMCVGOQKR-FQSOPKRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04702 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: is_conjugate_acid_of CHEBI:57821 [Term] id: CHEBI:38579 name: peptide pheromone synonym: "peptide pheromones" RELATED [ChEBI:] relationship: has_role CHEBI:26013 is_a: CHEBI:16670 [Term] id: CHEBI:64120 name: M-factor def: "A nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus." [] synonym: "Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(Far)OCH3" RELATED [ChEBI:] synonym: "methyl L-tyrosyl-L-threonyl-L-prolyl-L-lysyl-L-valyl-L-prolyl-L-tyrosyl-L-methionyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "YTPKVPYMC(Far)OMe" RELATED [ChEBI:] synonym: "Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(S-farnesyl)-OMe" RELATED [ChEBI:] synonym: "Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(S-farnesyl)-OCH3" RELATED [ChEBI:] synonym: "Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(Far)OMe" RELATED [ChEBI:] synonym: "C67H102N10O13S2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CSC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H102N10O13S2/c1-41(2)16-12-17-43(5)18-13-19-44(6)31-37-92-40-54(67(89)90-8)73-60(82)52(32-36-91-9)70-62(84)53(39-47-25-29-49(80)30-26-47)72-64(86)56-22-14-34-76(56)65(87)57(42(3)4)74-61(83)51(20-10-11-33-68)71-63(85)55-21-15-35-77(55)66(88)58(45(7)78)75-59(81)50(69)38-46-23-27-48(79)28-24-46/h16,18,23-31,42,45,50-58,78-80H,10-15,17,19-22,32-40,68-69H2,1-9H3,(H,70,84)(H,71,85)(H,72,86)(H,73,82)(H,74,83)(H,75,81)/b43-18+,44-31+/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDFHVOKEEMMIBE-RDJQXTLESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:7941744 "PubMed citation" is_a: CHEBI:25676 is_a: CHEBI:38579 [Term] id: CHEBI:46895 name: lipopeptide def: "A compound consisting of a peptide with attached lipid." [] synonym: "LP" RELATED [ChEBI:] synonym: "lipopeptides" RELATED [ChEBI:] is_a: CHEBI:16670 is_a: CHEBI:18059 [Term] id: CHEBI:46896 name: diacyl lipopeptide synonym: "diacyl lipopeptides" RELATED [ChEBI:] synonym: "diacyl lipopeptide" EXACT [ChEBI:] synonym: "diacylated lipopeptides" RELATED [ChEBI:] synonym: "diacylated lipopeptide" RELATED [ChEBI:] is_a: CHEBI:46895 [Term] id: CHEBI:46889 name: S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys def: "A diacyl lipopeptide that has formula C65H126N10O12S." [] synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine" RELATED [ChEBI:] synonym: "Pam2CSK4" RELATED [ChEBI:] synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" RELATED [IUPAC:] synonym: "C65H126N10O12S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJUIOEFZFQRWJG-KKIBDXJDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46896 [Term] id: CHEBI:17739 name: N-tetradecanoylglycylpeptide alt_id: CHEBI:12529 alt_id: CHEBI:7346 synonym: "N-tetradecanoylglycylpeptide" EXACT [UniProt:] synonym: "N-Tetradecanoylglycylpeptide" EXACT [KEGG COMPOUND:] synonym: "C16H31NO3(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03881 "KEGG COMPOUND" is_a: CHEBI:46895 relationship: is_conjugate_acid_of CHEBI:58258 [Term] id: CHEBI:57248 name: echinocandin def: "Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp." [] synonym: "echinocandins" RELATED [ChEBI:] is_a: CHEBI:46895 relationship: has_role CHEBI:35718 [Term] id: CHEBI:315018 name: echinocandin B def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity." [] synonym: "(9Z,12Z)-N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}octadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[(9Z,12Z)-octadeca-9,12-dienoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H81N7O16" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAUOJMHVEYMQQG-HVYQDZECSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54651-05-7 "CAS Registry Number" xref: Beilstein:5474543 "Beilstein Registry Number" is_a: CHEBI:57248 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35718 [Term] id: CHEBI:315019 name: cilofungin def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans." [] synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4-(octyloxy)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cilofungina" RELATED INN [ChemIDplus:] synonym: "cilofunginum" RELATED INN [ChemIDplus:] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[4-(octyloxy)benzoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "cilofungin" RELATED INN [ChemIDplus:] synonym: "C49H71N7O17" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZKCEAHVFVZDJ-MTUMARHDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79404-91-4 "CAS Registry Number" xref: Beilstein:7164873 "Beilstein Registry Number" is_a: CHEBI:57248 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 [Term] id: CHEBI:600520 name: micafungin alt_id: CHEBI:530001 alt_id: CHEBI:533643 alt_id: CHEBI:533785 alt_id: CHEBI:473847 def: "A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the acetic acid salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy." [] synonym: "micafungin" RELATED INN [ChemIDplus:] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycamine" RELATED [ChemIDplus:] synonym: "micafungin" RELATED INN [KEGG DRUG:] synonym: "5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H71N9O23S" RELATED FORMULA [ChEBI:] synonym: "CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIEUQSKUWLMALL-YABMTYFHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:235114-32-6 "CAS Registry Number" xref: KEGG DRUG:D08218 "KEGG DRUG" xref: DrugBank:DB01141 "DrugBank" xref: Beilstein:9610508 "Beilstein Registry Number" xref: ChEMBL:17785512 "PubMed citation" xref: KEGG DRUG:235114-32-6 "CAS Registry Number" xref: ChEMBL:17420211 "PubMed citation" xref: ChEMBL:17325217 "PubMed citation" xref: ChEMBL:17307974 "PubMed citation" xref: ChEMBL:17325225 "PubMed citation" xref: ChEMBL:17194830 "PubMed citation" is_a: CHEBI:57248 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35718 [Term] id: CHEBI:474180 name: caspofungin alt_id: CHEBI:599509 def: "A semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall." [] synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide" RELATED [ChemIDplus:] synonym: "caspofungin" RELATED INN [ChemIDplus:] synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0" RELATED [ChEBI:] synonym: "N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Caspofungin" EXACT [ChEMBL:] synonym: "C52H88N10O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYIKNQVWKBUSNH-OGZDCFRISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:162808-62-0 "CAS Registry Number" xref: Beilstein:8471798 "Beilstein Registry Number" xref: KEGG DRUG:162808-62-0 "CAS Registry Number" xref: Patent:WO9421677 "Patent" xref: Patent:US5378804 "Patent" xref: KEGG DRUG:D07626 "KEGG DRUG" xref: DrugBank:DB00520 "DrugBank" is_a: CHEBI:24613 is_a: CHEBI:57248 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59062 name: polymyxin def: "Polymyxins are antibiotics with a general structure consisting of a cyclic peptide with a long hydrophobic tail. They disrupt the structure of the bacterial cell membrane by interacting with its phospholipids. Polymyxins are produced by the Gram-positive bacterium Bacillus polymyxa and are selectively toxic for Gram-negative bacteria." [] synonym: "polymyxins" RELATED [ChEBI:] is_a: CHEBI:24533 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:22582 is_a: CHEBI:46895 [Term] id: CHEBI:8309 name: polymyxin B1 def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." [] synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:] synonym: "Polymyxin B(1)" RELATED [ChEBI:] synonym: "polymyxin B" RELATED INN [KEGG DRUG:] synonym: "C56H98N16O13" RELATED FORMULA [ChEBI:] xref: Beilstein:8609638 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:14212410 "PubMed citation" xref: KEGG COMPOUND:C11612 "KEGG COMPOUND" xref: ChemIDplus:4135-11-9 "CAS Registry Number" xref: KEGG DRUG:D08401 "KEGG DRUG" xref: CiteXplore:13058849 "PubMed citation" xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance" is_a: CHEBI:59062 [Term] id: CHEBI:59063 name: polymyxin B2 def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." [] synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H96N16O13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C11612 "KEGG COMPOUND" xref: KEGG COMPOUND:1404-26-8 "CAS Registry Number" xref: KEGG DRUG:D08401 "KEGG DRUG" xref: Beilstein:8185631 "Beilstein Registry Number" xref: CiteXplore:13058849 "PubMed citation" xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance" is_a: CHEBI:59062 [Term] id: CHEBI:59064 name: colistin A def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." [] synonym: "Colistin A" EXACT [ChemIDplus:] synonym: "Colistin IV" RELATED [ChemIDplus:] synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:] synonym: "Polymyxin E1" RELATED [ChemIDplus:] synonym: "Polymixin E1" RELATED [ChemIDplus:] synonym: "C53H100N16O13" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDJYMJULXQKGMM-RVYUQJQSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8609559 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:18625681 "PubMed citation" xref: CiteXplore:16931410 "PubMed citation" xref: CiteXplore:13058849 "PubMed citation" xref: ChemIDplus:7722-44-3 "CAS Registry Number" is_a: CHEBI:59062 is_a: CHEBI:25903 [Term] id: CHEBI:59669 name: colistimethate A def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." [] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H110N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSSIRFLGSWHWDE-NHYGBIDUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:59062 relationship: is_conjugate_acid_of CHEBI:59666 relationship: has_functional_parent CHEBI:59064 is_a: CHEBI:37793 is_a: CHEBI:25903 [Term] id: CHEBI:59662 name: colistimethate def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid. It is prepared from colistin by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic, it is used as its penta-sodium salt in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." [] synonym: "C57H107N16O28S5R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] xref: DrugBank:DB01111 "DrugBank" xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:59062 is_a: CHEBI:25903 relationship: has_role CHEBI:50266 relationship: is_conjugate_acid_of CHEBI:59661 relationship: has_part CHEBI:59669 relationship: has_part CHEBI:59671 is_a: CHEBI:37793 relationship: has_functional_parent CHEBI:37943 [Term] id: CHEBI:37943 name: colistin alt_id: CHEBI:34651 alt_id: CHEBI:472593 alt_id: CHEBI:566816 alt_id: CHEBI:659853 alt_id: CHEBI:600596 alt_id: CHEBI:597111 alt_id: CHEBI:596826 alt_id: CHEBI:560465 def: "A multi-component mixture comprising mostly of colistin A (R = Me) and B (R = H), with small amounts of colistin C and other polymyxins, produced by certain strains of Bacillus polymyxa var. colistinus. An antibiotic, it is used as its sulfate salt (for oral or topical use) or as the sodium salt of the N-methylsulfonic acid derivative (the injectable form) in the treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa." [] synonym: "colistina" RELATED INN [ChemIDplus:] synonym: "polymyxin E" RELATED [ChemIDplus:] synonym: "colistine" RELATED INN [ChemIDplus:] synonym: "colistinum" RELATED INN [ChemIDplus:] synonym: "Colistin" EXACT [ChEMBL:] synonym: "C52H97N16O13R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C13768 "KEGG COMPOUND" xref: KEGG COMPOUND:1264-72-8 "CAS Registry Number" xref: CiteXplore:18625681 "PubMed citation" xref: ChEMBL:17576842 "PubMed citation" xref: DrugBank:DB00803 "DrugBank" xref: ChemIDplus:1066-17-7 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" xref: ChemIDplus:1264-72-8 "CAS Registry Number" xref: KEGG DRUG:D02138 "KEGG DRUG" xref: ChEMBL:17145797 "PubMed citation" xref: ChEMBL:17562800 "PubMed citation" xref: ChEMBL:17876007 "PubMed citation" xref: ChEMBL:17846127 "PubMed citation" xref: ChEMBL:17606684 "PubMed citation" xref: ChEMBL:17620384 "PubMed citation" xref: ChEMBL:17646423 "PubMed citation" is_a: CHEBI:25903 is_a: CHEBI:59062 relationship: has_part CHEBI:59064 relationship: has_part CHEBI:59673 [Term] id: CHEBI:59671 name: colistimethate B def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." [] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H108N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSJNVZGJOIDRT-BJISPZADSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:59062 relationship: is_conjugate_acid_of CHEBI:59667 relationship: has_functional_parent CHEBI:59673 is_a: CHEBI:37793 is_a: CHEBI:25903 [Term] id: CHEBI:59673 name: colistin B def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." [] synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E2" RELATED [ChEBI:] synonym: "C52H98N16O13" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNIWPHSUTGNZST-SSWRVQTPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8185577 "Beilstein Registry Number" xref: ChEMBL:719033 "ChEMBL COMPOUND" xref: CiteXplore:18625681 "PubMed citation" xref: ChemIDplus:7239-48-7 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:59062 is_a: CHEBI:25903 [Term] id: CHEBI:59375 name: glycopeptidolipid def: "Any compound composed of carbohydrate, lipid and peptide components." [] synonym: "glycopeptidolipids" RELATED [ChEBI:] is_a: CHEBI:24396 is_a: CHEBI:46895 [Term] id: CHEBI:59374 name: GPL-8 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C81H140N4O26" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXEOELADGOPKRL-LGUPNNLQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59376 name: GPL-4 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C85H150N4O27" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H150N4O27/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(90)48-61(91)88-60(47-58-44-41-40-42-45-58)79(101)89-62(80(102)87-51(3)78(100)86-50(2)49-107-81-70(99)75(105-12)73(104-11)57(9)111-81)52(4)108-85-77(65(94)63(92)53(5)110-85)116-83-69(98)74(64(93)54(6)109-83)115-84-76(106-13)68(97)72(56(8)113-84)114-82-67(96)66(95)71(103-10)55(7)112-82/h40-42,44-45,50-57,59-60,62-77,81-85,90,92-99H,14-39,43,46-49H2,1-13H3,(H,86,100)(H,87,102)(H,88,91)(H,89,101)/t50-,51+,52+,53-,54-,55-,56-,57-,59?,60+,62+,63+,64-,65+,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,81?,82-,83-,84-,85?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLFTVZNYUIFN-FTAXUXHKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59377 name: acetyl-GPL-2 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C81H142N4O24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H142N4O24/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(87)48-61(88)84-60(47-58-44-41-40-42-45-58)76(95)85-62(77(96)83-51(3)75(94)82-50(2)49-101-78-67(93)71(98-11)68(97-10)55(7)105-78)52(4)102-80-72(65(91)63(89)53(5)104-80)109-79-66(92)70(64(90)54(6)103-79)108-81-74(100-13)73(99-12)69(56(8)106-81)107-57(9)86/h40-42,44-45,50-56,59-60,62-74,78-81,87,89-93H,14-39,43,46-49H2,1-13H3,(H,82,94)(H,83,96)(H,84,88)(H,85,95)/t50-,51+,52+,53-,54-,55-,56-,59?,60+,62+,63+,64-,65+,66+,67+,68-,69+,70+,71-,72+,73+,74-,78?,79-,80?,81-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIPHWDZPUSZGPV-FIUKSXRLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59378 name: GPL-9I def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C95H164N4O34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNVWGLWCEVOF-NYODSTKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59380 name: GPL-26 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C92H160N4O33" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVDPDRXNCSPPTD-RDKSZZMGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59381 name: GPL-25 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C93H161N5O33" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C93H161N5O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-61(100)49-63(101)97-62(48-60-45-42-41-43-46-60)85(112)98-65(86(113)95-52(3)84(111)94-51(2)50-120-88-74(110)78(117-12)76(116-11)58(9)125-88)54(5)122-93-82(69(105)66(102)55(6)124-93)130-90-73(109)77(67(103)56(7)123-90)128-92-81(119-14)72(108)75(57(8)126-92)127-89-71(107)70(106)79(83(131-89)87(114)115)129-91-80(118-13)68(104)64(53(4)121-91)96-59(10)99/h41-43,45-46,51-58,61-62,64-83,88-93,100,102-110H,15-40,44,47-50H2,1-14H3,(H,94,111)(H,95,113)(H,96,99)(H,97,101)(H,98,112)(H,114,115)/t51-,52+,53-,54+,55-,56-,57-,58-,61?,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,88?,89+,90-,91-,92-,93?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITEFOUARIRZXCU-JZPCVTHUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59620 name: GPL-1 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C71H126N4O19" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZOHPVWRSNXCRP-QRCCJXOFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59646 name: GPL-21 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex" [] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "C81H142N4O27" RELATED FORMULA [ChEBI:] synonym: "O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H140N4O26.H2O/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98;/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98);1H2/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFKHCALHZTTTL-LRUVWLFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60395 name: GPL C-II def: "A glycopeptidolipid antigen isolated from Mycobacterium chelonae and Mycobacterium abscessus." [] synonym: "C66H114N4O17" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H114N4O17/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-52(79-9)42-54(73)69-53(41-51-38-35-34-36-39-51)63(77)70-55(46(4)83-66-57(75)61(87-50(8)72)59(48(6)85-66)86-49(7)71)64(78)68-45(3)62(76)67-44(2)43-82-65-56(74)60(81-11)58(80-10)47(5)84-65/h34-36,38-39,44-48,52-53,55-61,65-66,74-75H,12-33,37,40-43H2,1-11H3,(H,67,76)(H,68,78)(H,69,73)(H,70,77)/t44-,45+,46+,47-,48-,52?,53+,55+,56+,57+,58-,59+,60-,61-,65+,66+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJZBPWQDQPPLN-GEVYANRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8025677 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60396 name: GPL P-I def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." [] synonym: "C71H126N4O19" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H126N4O19/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(83-8)44-55(76)74-54(43-52-40-37-36-38-41-52)67(81)75-56(48(4)90-69-58(78)62(86-11)57(77)49(5)91-69)68(82)73-47(3)66(80)72-46(2)45-89-71-65(64(88-13)61(85-10)51(7)93-71)94-70-59(79)63(87-12)60(84-9)50(6)92-70/h36-38,40-41,46-51,53-54,56-65,69-71,77-79H,14-35,39,42-45H2,1-13H3,(H,72,80)(H,73,82)(H,74,76)(H,75,81)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57+,58+,59+,60-,61-,62+,63-,64+,65+,69+,70-,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRBWUARLSNGYHF-XYHCJKABSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8025677 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60397 name: GPL P-IV def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." [] synonym: "C63H112N4O18S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H112N4O18S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-39-49(77-7)41-51(68)66-50(40-48-37-34-33-35-38-48)60(72)67-52(45(4)82-62-54(70)56(79-9)53(69)46(5)83-62)61(73)65-44(3)59(71)64-43(2)42-81-63-58(85-86(74,75)76)57(80-10)55(78-8)47(6)84-63/h33-35,37-38,43-47,49-50,52-58,62-63,69-70H,11-32,36,39-42H2,1-10H3,(H,64,71)(H,65,73)(H,66,68)(H,67,72)(H,74,75,76)/t43-,44+,45+,46-,47-,49?,50+,52+,53+,54+,55-,56+,57+,58+,62+,63+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBHUOEFGFFZQAC-LPVGFSBYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8025677 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60733 name: GPL P-II def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." [] synonym: "C70H124N4O19" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H124N4O19/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-41-52(83-8)43-54(75)73-53(42-51-39-36-35-37-40-51)66(81)74-55(47(4)89-68-58(78)61(85-10)56(76)48(5)90-68)67(82)72-46(3)65(80)71-45(2)44-88-70-64(63(87-12)60(84-9)50(7)92-70)93-69-59(79)62(86-11)57(77)49(6)91-69/h35-37,39-40,45-50,52-53,55-64,68-70,76-79H,13-34,38,41-44H2,1-12H3,(H,71,80)(H,72,82)(H,73,75)(H,74,81)/t45-,46+,47+,48-,49-,50-,52?,53+,55+,56+,57-,58+,59+,60-,61+,62+,63+,64+,68+,69-,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWSVKOUGHPFWKJ-XXGDZHLUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8025677 "PubMed citation" is_a: CHEBI:59375 relationship: has_role CHEBI:59132 [Term] id: CHEBI:600103 name: daptomycin alt_id: CHEBI:321017 alt_id: CHEBI:478255 alt_id: CHEBI:29570 alt_id: CHEBI:478132 def: "A polypeptide comprising N-decanoyltryptophan, D-asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue." [] synonym: "daptomycine" RELATED INN [ChemIDplus:] synonym: "daptomycinum" RELATED INN [ChemIDplus:] synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone" RELATED [ChEBI:] synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone" RELATED [ChemIDplus:] synonym: "daptomycin" RELATED INN [ChemIDplus:] synonym: "daptomicina" RELATED INN [ChemIDplus:] synonym: "daptomycin" EXACT [ChEMBL:] synonym: "Daptomycin" EXACT [KEGG COMPOUND:] synonym: "C72H101N17O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOAKLVKFURWEDJ-QCMAZARJSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Daptomycin "Wikipedia" xref: ChemIDplus:103060-53-3 "CAS Registry Number" xref: KEGG DRUG:D01080 "KEGG DRUG" xref: DrugBank:DB00080 "DrugBank" xref: CiteXplore:15870461 "PubMed citation" xref: ChEMBL:14622998 "PubMed citation" xref: KEGG COMPOUND:103060-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C12013 "KEGG COMPOUND" is_a: CHEBI:46895 is_a: CHEBI:25106 is_a: CHEBI:24533 is_a: CHEBI:51026 relationship: has_role CHEBI:36047 [Term] id: CHEBI:60221 name: Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE def: "A polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[2-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVAFOFHPDRTLAV-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60222 name: Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[3-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)19-12-13-28-74-58(100)39-17-14-18-40(30-39)69(70,71)72)65(107)75-32-49(90)78-46(29-38-15-10-9-11-16-38)63(105)81-44(22-26-51(93)94)62(104)84-54(33(2)3)66(108)82-42(20-24-48(73)89)60(102)80-43(21-25-50(91)92)61(103)83-45(68(110)111)23-27-52(95)96/h9-11,14-18,30,33-36,41-47,54-56,87H,8,12-13,19-29,31-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMKAUIBDHXBKFC-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60223 name: Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[4-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)16-12-13-29-74-58(100)39-17-19-40(20-18-39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-14-10-9-11-15-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-11,14-15,17-20,33-36,41-47,54-56,87H,8,12-13,16,21-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZOKZJFZUWONIM-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60224 name: Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-L-Asp-N(6)-{[2,5-bis(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-L-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "Ac-L-Asp-N(6)-{[2,5-bis(trifluoroformyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C70H96F6N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H96F6N14O25/c1-8-33(4)55(89-67(113)56(35(6)91)90-57(103)34(5)80-59(105)41(83-64(110)47(30-53(101)102)81-36(7)92)16-12-13-27-78-58(104)39-29-38(69(71,72)73)17-18-40(39)70(74,75)76)65(111)79-31-49(94)82-46(28-37-14-10-9-11-15-37)63(109)85-44(21-25-51(97)98)62(108)88-54(32(2)3)66(112)86-42(19-23-48(77)93)60(106)84-43(20-24-50(95)96)61(107)87-45(68(114)115)22-26-52(99)100/h9-11,14-15,17-18,29,32-35,41-47,54-56,91H,8,12-13,16,19-28,30-31H2,1-7H3,(H2,77,93)(H,78,104)(H,79,111)(H,80,105)(H,81,92)(H,82,94)(H,83,110)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,108)(H,89,113)(H,90,103)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,114,115)/t33-,34-,35+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQZZISACLUGLFF-WMGPPELQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60225 name: Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-[(4-bromophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(4-bromobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N(6)-(4-bromobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C68H97BrN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H97BrN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)16-12-13-29-71-58(97)39-17-19-40(69)20-18-39)65(104)72-32-49(87)75-46(30-38-14-10-9-11-15-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-11,14-15,17-20,33-36,41-47,54-56,84H,8,12-13,16,21-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZESROKDMIQNNH-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60226 name: Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(2-iodobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "Ac-Asp-N(6)-(2-iodobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C68H97IN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWAUTCSBQKRQPH-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60227 name: Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-(6-bromohexanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(6-bromohexanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H103BrN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H103BrN14O25/c1-8-35(4)55(81-66(105)56(37(6)83)82-57(96)36(5)72-58(97)40(75-63(102)46(32-53(94)95)73-38(7)84)19-14-16-30-70-48(86)20-13-10-15-29-68)64(103)71-33-49(87)74-45(31-39-17-11-9-12-18-39)62(101)77-43(23-27-51(90)91)61(100)80-54(34(2)3)65(104)78-41(21-25-47(69)85)59(98)76-42(22-26-50(88)89)60(99)79-44(67(106)107)24-28-52(92)93/h9,11-12,17-18,34-37,40-46,54-56,83H,8,10,13-16,19-33H2,1-7H3,(H2,69,85)(H,70,86)(H,71,103)(H,72,97)(H,73,84)(H,74,87)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGNRBLUDTMPRBX-SALODTIKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60228 name: Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N(6)-(5-chloropentanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C66H101ClN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H101ClN14O25/c1-8-34(4)54(80-65(104)55(36(6)82)81-56(95)35(5)71-57(96)39(18-13-15-29-69-47(85)19-12-14-28-67)74-62(101)45(31-52(93)94)72-37(7)83)63(102)70-32-48(86)73-44(30-38-16-10-9-11-17-38)61(100)76-42(22-26-50(89)90)60(99)79-53(33(2)3)64(103)77-40(20-24-46(68)84)58(97)75-41(21-25-49(87)88)59(98)78-43(66(105)106)23-27-51(91)92/h9-11,16-17,33-36,39-45,53-55,82H,8,12-15,18-32H2,1-7H3,(H2,68,84)(H,69,85)(H,70,102)(H,71,96)(H,72,83)(H,73,86)(H,74,101)(H,75,97)(H,76,100)(H,77,103)(H,78,98)(H,79,99)(H,80,104)(H,81,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,105,106)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,53-,54-,55-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTXFHMXZGNIMKF-ZZTLMXJHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60229 name: Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-(chloroacetyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H95ClN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCJUPWXYBKQRJZ-JONZXZGTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60230 name: Ac-Asp-N(6)-(octanoyl)-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-(octanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "C69H108N14O25" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H108N14O25/c1-9-11-12-13-17-23-50(87)71-32-19-18-22-42(76-65(103)48(34-55(95)96)74-40(8)85)60(98)73-38(6)59(97)83-58(39(7)84)68(106)82-57(37(5)10-2)66(104)72-35-51(88)75-47(33-41-20-15-14-16-21-41)64(102)78-45(26-30-53(91)92)63(101)81-56(36(3)4)67(105)79-43(24-28-49(70)86)61(99)77-44(25-29-52(89)90)62(100)80-46(69(107)108)27-31-54(93)94/h14-16,20-21,36-39,42-48,56-58,84H,9-13,17-19,22-35H2,1-8H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOVDIIQTOPGDGR-AOSAJIOTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60231 name: Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N-[(2,2,2-trifluoroethoxy)acetyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "C65H97F3N14O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H97F3N14O26/c1-8-32(4)52(81-63(105)53(34(6)83)82-54(96)33(5)72-55(97)37(75-60(102)43(27-50(94)95)73-35(7)84)16-12-13-25-70-46(87)29-108-30-65(66,67)68)61(103)71-28-45(86)74-42(26-36-14-10-9-11-15-36)59(101)77-40(19-23-48(90)91)58(100)80-51(31(2)3)62(104)78-38(17-21-44(69)85)56(98)76-39(18-22-47(88)89)57(99)79-41(64(106)107)20-24-49(92)93/h9-11,14-15,31-34,37-43,51-53,83H,8,12-13,16-30H2,1-7H3,(H2,69,85)(H,70,87)(H,71,103)(H,72,97)(H,73,84)(H,74,86)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,51-,52-,53-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPLSSGHNPLKYOO-IRSZEYQQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60232 name: Ac-Asp-N(6)-\{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Compound III/12" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "III/12" RELATED [ChEBI:] synonym: "Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,21,27,35-38,43-49,57-59,89H,8,14-15,20,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-21+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEHVIAJYNXRQEG-OVJSTIKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60233 name: Ac-Asp-N(6)-\{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "III/13" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Compound III/13" RELATED [ChEBI:] synonym: "Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)19-12-13-30-76-51(92)26-20-41-17-14-18-42(31-41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-15-10-9-11-16-40)65(107)83-46(23-28-54(96)97)64(106)86-57(35(2)3)68(110)84-44(21-25-50(75)91)62(104)82-45(22-27-53(94)95)63(105)85-47(70(112)113)24-29-55(98)99/h9-11,14-18,20,26,31,35-38,43-49,57-59,89H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZEURJLJBGDYIH-OSOMGTRNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60234 name: Ac-Asp-N(6)-\{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N-{(2E)-3-[4-(trifluoroformyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)16-12-13-31-76-51(92)27-19-40-17-20-42(21-18-40)71(72,73)74)67(109)77-34-52(93)80-48(32-41-14-10-9-11-15-41)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-11,14-15,17-21,27,35-38,43-49,57-59,89H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMYLUWLRCJIQBK-IFOGSSKMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60235 name: Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "C70H99ClN14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H99ClN14O25/c1-8-36(4)58(84-69(108)59(38(6)86)85-60(99)37(5)75-61(100)43(78-66(105)49(33-56(97)98)76-39(7)87)16-12-13-31-73-51(89)27-19-40-17-20-42(71)21-18-40)67(106)74-34-52(90)77-48(32-41-14-10-9-11-15-41)65(104)80-46(24-29-54(93)94)64(103)83-57(35(2)3)68(107)81-44(22-26-50(72)88)62(101)79-45(23-28-53(91)92)63(102)82-47(70(109)110)25-30-55(95)96/h9-11,14-15,17-21,27,35-38,43-49,57-59,86H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDFSISOZMYQJHF-IFOGSSKMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60236 name: Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "Ac-Asp-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C71H102N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZABQVKFIGJTNN-QPHLZHCMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60237 name: Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C70H99N15O27" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H99N15O27/c1-8-36(4)58(83-69(108)59(38(6)86)84-60(99)37(5)74-61(100)43(77-66(105)49(33-56(97)98)75-39(7)87)19-12-13-30-72-51(89)26-20-41-17-14-18-42(31-41)85(111)112)67(106)73-34-52(90)76-48(32-40-15-10-9-11-16-40)65(104)79-46(23-28-54(93)94)64(103)82-57(35(2)3)68(107)80-44(21-25-50(71)88)62(101)78-45(22-27-53(91)92)63(102)81-47(70(109)110)24-29-55(95)96/h9-11,14-18,20,26,31,35-38,43-49,57-59,86H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,71,88)(H,72,89)(H,73,106)(H,74,100)(H,75,87)(H,76,90)(H,77,105)(H,78,101)(H,79,104)(H,80,107)(H,81,102)(H,82,103)(H,83,108)(H,84,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFSBOSHYSEBHY-OSOMGTRNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:46895 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60238 name: Ac-Asp-N(6)-\{3-[2-(trifluoromethyl)phenyl]propanoyl\}-KATIGFEVQEE def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." [] synonym: "Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C71H101F3N14O25" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H101F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,35-38,43-49,57-59,89H,8,14-15,20-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWTVPHXIKDJXFS-BMVJGZAPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:46895 is_a: CHEBI:15841 relationship: has_role CHEBI:60218 [Term] id: CHEBI:60192 name: triacyl lipopeptide def: "A lipopeptide containing a nonprotein moiety consisting of three acyl groups." [] synonym: "triacylated lipopeptide" RELATED [SUBMITTER:] is_a: CHEBI:46895 [Term] id: CHEBI:61781 name: tripalmitoyl-S-glyceryl-cysteinyl-seryl-serine def: "A triacyl lipopeptide consisting of the tripeptide L-cysteinyl-L-seryl-L-serine with the cysteinyl residue carrying N-palmitoyl and S-2,3-bis(palmitoyloxy)propyl groups." [] synonym: "N-Palmitoyl-5,6-dipalmitoyl-S-glycerylcysteinyl-seryl-serine" RELATED [ChemIDplus:] synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-N-hexadecanoyl-L-cysteinyl-L-seryl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2,3-bis(palmitoyloxy)propyl]-N-palmitoyl-L-cysteinyl-L-seryl-L-serine" RELATED [ChEBI:] synonym: "P3CSS" RELATED [ChEBI:] synonym: "tripalmitoyl-S-glyceryl-Cys-Ser-Ser" RELATED [ChEBI:] synonym: "N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-cysteinyl-seryl-serine" RELATED [ChEBI:] synonym: "C60H113N3O11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-55(66)61-54(59(70)62-52(46-64)58(69)63-53(47-65)60(71)72)50-75-49-51(74-57(68)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-73-56(67)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51-54,64-65H,4-50H2,1-3H3,(H,61,66)(H,62,70)(H,63,69)(H,71,72)/t51?,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVQKZSLOGHBCET-INVHGPFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2470437 "PubMed citation" xref: Reaxys:15383379 "Reaxys Registry Number" xref: ChemIDplus:98633-82-0 "CAS Registry Number" is_a: CHEBI:60192 [Term] id: CHEBI:60738 name: N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE def: "A polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis." [] synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "lipoated PDC-E2 173-184 peptide" RELATED [ChEBI:] synonym: "N-Ac-Asp-N(6)-{(R)-lipoyl}-KATIGFEVQEE" RELATED [ChEBI:] synonym: "N-Ac-Asp-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C69H106N14O25S2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMAHEKVCPDZYKL-IRZIGCQNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" xref: CiteXplore:15128836 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:18061 relationship: has_role CHEBI:53000 is_a: CHEBI:46895 [Term] id: CHEBI:16462 name: glycylpeptide alt_id: CHEBI:14365 alt_id: CHEBI:5505 synonym: "glycylpeptide" EXACT [UniProt:] synonym: "Glycylpeptide" EXACT [KEGG COMPOUND:] synonym: "C4H7N2O3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02038 "KEGG COMPOUND" is_a: CHEBI:16670 relationship: is_tautomer_of CHEBI:57780 [Term] id: CHEBI:18061 name: N(alpha)-acetylpeptide alt_id: CHEBI:12676 alt_id: CHEBI:7463 synonym: "Nalpha-Acetylpeptide" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03011 "KEGG COMPOUND" is_a: CHEBI:16670 relationship: is_conjugate_acid_of CHEBI:58364 [Term] id: CHEBI:26173 name: poly-L-glutamic acid is_a: CHEBI:24317 is_a: CHEBI:16670 [Term] id: CHEBI:21490 name: N-L-glutamyl-poly-L-glutamic acid is_a: CHEBI:26173 [Term] id: CHEBI:23449 name: cyclic peptide synonym: "Cyclopeptid" RELATED [ChEBI:] synonym: "peptide cyclique" RELATED [IUPAC:] synonym: "Zyklopeptid" RELATED [ChEBI:] synonym: "peptido ciclico" RELATED [IUPAC:] synonym: "cyclic peptides" RELATED [ChEBI:] is_a: CHEBI:16670 [Term] id: CHEBI:24533 name: heterodetic cyclic peptide def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] synonym: "heterodetic cyclic peptides" RELATED [ChEBI:] synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:] synonym: "peptido ciclico heterodetico" RELATED [IUPAC:] synonym: "peptide cyclique heterodetique" RELATED [IUPAC:] is_a: CHEBI:23449 [Term] id: CHEBI:37415 name: alpha-amanitin alt_id: CHEBI:10207 alt_id: CHEBI:37414 def: "A heterodetic cyclic peptide that has formula C39H54N10O14S." [] synonym: "alpha-Amanitin" EXACT [KEGG COMPOUND:] synonym: "1,8-anhydro-S(1),C(2.5)-cyclo[L-cysteinyl-L-asparaginyl-trans-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-L-tryptophylglycyl-L-isoleucylglycine] (R)-S(1)-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amanitine" RELATED [ChemIDplus:] synonym: "alpha-Amatoxin" RELATED [ChemIDplus:] synonym: "C39H54N10O14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIORWBWIBBPXCG-SXZCQOKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1071138 "Beilstein Registry Number" xref: KEGG COMPOUND:C08438 "KEGG COMPOUND" xref: KEGG COMPOUND:23109-05-9 "CAS Registry Number" xref: ChemIDplus:23109-05-9 "CAS Registry Number" is_a: CHEBI:24533 relationship: has_role CHEBI:25442 relationship: has_role CHEBI:37416 [Term] id: CHEBI:7872 name: oxytocin def: "A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour." [] synonym: "oxitocina" RELATED INN [ChemIDplus:] synonym: "Syntocinon" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ocytocin" RELATED [KEGG COMPOUND:] synonym: "Endopituitrina" RELATED [ChemIDplus:] synonym: "L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic(1-6)-disulfide" RELATED [ChemIDplus:] synonym: "1-({(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-leucylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pitocin" RELATED BRAND_NAME [DrugBank:] synonym: "(1-Hemicystine)oxytocin" RELATED [ChemIDplus:] synonym: "oxytocin" RELATED INN [ChemIDplus:] synonym: "Orasthin" RELATED BRAND_NAME [ChemIDplus:] synonym: "oxytocinum" RELATED INN [ChemIDplus:] synonym: "3-Isoleucine-8-leucine vasopressin" RELATED [ChemIDplus:] synonym: "oxytocine" RELATED INN [ChemIDplus:] synonym: "Piton S" RELATED BRAND_NAME [ChemIDplus:] synonym: "Syntocinon" RELATED BRAND_NAME [DrugBank:] synonym: "Oxytocin" EXACT [KEGG COMPOUND:] synonym: "OT" RELATED [KEGG COMPOUND:] synonym: "OXT" RELATED [KEGG COMPOUND:] synonym: "C43H66N12O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNOPRXBHLZRZKH-DSZYJQQASA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3076797 "Patent" xref: KEGG DRUG:D00089 "KEGG DRUG" xref: ChEMBL:492195 "ChEMBL COMPOUND" xref: ChemIDplus:50-56-6 "CAS Registry Number" xref: Patent:US2938891 "Patent" xref: DrugBank:DB00107 "DrugBank" xref: Beilstein:3586108 "Beilstein Registry Number" xref: KEGG COMPOUND:C00746 "KEGG COMPOUND" xref: CiteXplore:18988842 "PubMed citation" is_a: CHEBI:25905 is_a: CHEBI:24533 [Term] id: CHEBI:2450 name: aculeacin A def: "A heterodetic cyclic peptide that has formula C51H85N7O16." [] synonym: "Aculeacins" RELATED [ChemIDplus:] synonym: "Aculeacin A" EXACT [KEGG COMPOUND:] synonym: "aculeacin A" EXACT [IUBMB:] synonym: "C51H85N7O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@]1([H])NC(=O)[C@H](C[C@@H](O)[C@@H](O)NO[C@]2([H])[C@@H](O)[C@@H](C)CN2C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]2([H])C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)Cc1ccc(O)cc1)[C@@]([H])(C)O)NC(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(65)52-35-26-38(64)47(70)56-74-51-43(66)29(2)27-58(51)50(73)41(31(4)60)54-48(71)42(44(67)37(63)24-32-20-22-33(61)23-21-32)55-46(69)36-25-34(62)28-57(36)49(72)40(30(3)59)53-45(35)68/h20-23,29-31,34-38,40-44,47,51,56,59-64,66-67,70H,5-19,24-28H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)/t29-,30+,31+,34+,35?,36-,37-,38+,40-,41-,42-,43-,44+,47+,51+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCTHXSOUDPVWOM-DWEGWSOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:58814-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C01776 "KEGG COMPOUND" xref: ChemIDplus:58814-86-1 "CAS Registry Number" is_a: CHEBI:24533 [Term] id: CHEBI:48041 name: microcystin def: "A family of cyclic heptapeptide hepatotoxins produced by a number of cyanobacteria, the most notable of which is Microcystis, from which the name of the family is derived. Microcystins consist of a seven-membererd peptide ring made up of five non-protein amino acids and two protein amino acids." [] synonym: "microcystins" RELATED [ChEBI:] relationship: has_role CHEBI:27026 is_a: CHEBI:24533 [Term] id: CHEBI:6925 name: microcystin-LR def: "A microcystin that has formula C49H74N10O12." [] synonym: "cyanoginosin LR" RELATED [ChemIDplus:] synonym: "1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]" RELATED [ChEBI:] synonym: "Microcystis aeruginosa toxin" RELATED [ChemIDplus:] synonym: "toxin-LR" RELATED [ChemIDplus:] synonym: "cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]" RELATED [ChEBI:] synonym: "Microcystin-LR" EXACT [KEGG COMPOUND:] synonym: "cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H74N10O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\\C=C\\C(C)=C\\[C@H](C)[C@H](Cc1ccccc1)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05371 "KEGG COMPOUND" xref: ChemIDplus:4779759 "Beilstein Registry Number" xref: ChemIDplus:101043-37-2 "CAS Registry Number" xref: KEGG COMPOUND:101043-37-2 "CAS Registry Number" xref: ChEMBL:103858 "ChEMBL COMPOUND" is_a: CHEBI:48041 [Term] id: CHEBI:55346 name: anidulafungin def: "An azamacrocyclic anti-fungal drug." [] synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "anidulafungin" RELATED INN [ChemIDplus:] synonym: "C58H73N7O17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccc(OCCCCC)cc1)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHVAMHSQVVQIOT-MFAJLEFUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:166663-25-8 "CAS Registry Number" xref: KEGG DRUG:166663-25-8 "CAS Registry Number" xref: DrugBank:DB00362 "DrugBank" xref: Beilstein:7408417 "Beilstein Registry Number" xref: DrugBank:166663-25-8 "CAS Registry Number" xref: KEGG DRUG:D03211 "KEGG DRUG" is_a: CHEBI:52898 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:22582 is_a: CHEBI:24533 [Term] id: CHEBI:59204 name: carbetocin def: "Oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus." [] synonym: "1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbetocinum" RELATED INN [ChemIDplus:] synonym: "carbetocin" RELATED INN [ChemIDplus:] synonym: "1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin" RELATED [ChemIDplus:] synonym: "deamino-2-O-methyltyrosine-1-carbaoxytocin" RELATED [ChEBI:] synonym: "carbetocino" RELATED INN [ChemIDplus:] synonym: "1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin" RELATED [ChEBI:] synonym: "C45H69N11O12S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTRIRCPWQHTIA-DTRKZRJBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07229 "KEGG DRUG" xref: DrugBank:DB01282 "DrugBank" xref: ChemIDplus:37025-55-1 "CAS Registry Number" xref: KEGG DRUG:37025-55-1 "CAS Registry Number" xref: Beilstein:9985308 "Beilstein Registry Number" xref: Patent:DE2732175 "Patent" is_a: CHEBI:24533 relationship: has_role CHEBI:36063 [Term] id: CHEBI:9937 name: vasopressin def: "A family of cyclic nonapeptide hormones found in most mammals. Synthesised in the hypothalamus and stored in the post-pituitary, vasopressins play a key role in homeostasis, particularly in regulating the body's water content. Together with the similar neuropeptide oxytocin, they are believed to influence social cognition and behaviour." [] synonym: "Vasopressin" EXACT [KEGG COMPOUND:] synonym: "VP" RELATED [KEGG COMPOUND:] synonym: "Inyectable de vasopresina" RELATED INN [ChemIDplus:] synonym: "AVP" RELATED [ChEBI:] synonym: "argipressin" RELATED [ChEBI:] synonym: "Antidiuretic hormone" RELATED [KEGG COMPOUND:] synonym: "Solute injectable de vasopressine" RELATED INN [ChemIDplus:] synonym: "arginine vasopressin" RELATED [ChEBI:] synonym: "beta-Hypophamine" RELATED [ChemIDplus:] synonym: "Vasopressini injectio" RELATED INN [ChemIDplus:] synonym: "ADH" RELATED [KEGG COMPOUND:] synonym: "C46H65N15O12S2.C46H65N13O12S2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:11000-17-2 "CAS Registry Number" xref: KEGG COMPOUND:C00840 "KEGG COMPOUND" xref: KEGG DRUG:D00101 "KEGG DRUG" xref: CiteXplore:20445498 "PubMed citation" xref: CiteXplore:18988842 "PubMed citation" is_a: CHEBI:25905 is_a: CHEBI:24533 [Term] id: CHEBI:34543 name: argipressin alt_id: CHEBI:59901 def: "The predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6." [] synonym: "Argipressin tannate" RELATED [KEGG DRUG:] synonym: "1-{[(7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "argipressine" RELATED INN [ChemIDplus:] synonym: "AVP" RELATED [ChEBI:] synonym: "argipressinum" RELATED INN [ChemIDplus:] synonym: "Vasopressin (arginine form)" RELATED [ChemIDplus:] synonym: "argipresina" RELATED INN [ChemIDplus:] synonym: "arginine vasopressin" RELATED [ChEBI:] synonym: "8-L-arginine-vasopressin" RELATED [ChemIDplus:] synonym: "8-Arginine-vasopressin" RELATED [ChemIDplus:] synonym: "C46H65N15O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCN1C(=O)C1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33?,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBZOIRJILGZLEJ-NURBIKNLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13662 "KEGG COMPOUND" xref: KEGG DRUG:D02983 "KEGG DRUG" xref: ChemIDplus:113-79-1 "CAS Registry Number" xref: KEGG COMPOUND:113-79-1 "CAS Registry Number" relationship: has_role CHEBI:35554 relationship: has_role CHEBI:50248 is_a: CHEBI:9937 [Term] id: CHEBI:4450 name: desmopressin def: "A synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function." [] synonym: "1-desamino-8-D-arginine vasopressin" RELATED [ChemIDplus:] synonym: "desmopresina" RELATED INN [ChemIDplus:] synonym: "desmopressin" RELATED INN [ChemIDplus:] synonym: "desmopressine" RELATED INN [ChemIDplus:] synonym: "1-deamino-8-D-arginine vasopressin" RELATED [ChemIDplus:] synonym: "1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin" RELATED [ChEBI:] synonym: "desmopressinum" RELATED INN [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "DDAVP" RELATED [DrugBank:] synonym: "C46H64N14O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLWUMRGJYTJIN-PNIOQBSNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:466868 "ChEMBL COMPOUND" xref: KEGG DRUG:D00291 "KEGG DRUG" xref: KEGG COMPOUND:16679-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C06944 "KEGG COMPOUND" xref: DrugBank:DB00035 "DrugBank" xref: Beilstein:4651966 "Beilstein Registry Number" xref: ChemIDplus:16679-58-6 "CAS Registry Number" is_a: CHEBI:24533 relationship: has_role CHEBI:59727 relationship: has_role CHEBI:35846 relationship: has_role CHEBI:33295 [Term] id: CHEBI:15782 name: viomycin alt_id: CHEBI:9995 alt_id: CHEBI:27296 alt_id: CHEBI:15312 alt_id: CHEBI:579539 def: "A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis." [] synonym: "(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylene]-3-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "viomycinum" RELATED INN [ChemIDplus:] synonym: "viomycine" RELATED INN [ChemIDplus:] synonym: "viomicina" RELATED INN [ChemIDplus:] synonym: "Viomycin" EXACT [KEGG COMPOUND:] synonym: "viomycin" EXACT [ChEMBL:] synonym: "C25H43N13O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXFAIFRPOKBQRV-GHXCTMGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11141953 "Beilstein Registry Number" xref: ChemIDplus:32988-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C01540 "KEGG COMPOUND" xref: KEGG COMPOUND:32988-50-4 "CAS Registry Number" is_a: CHEBI:25903 relationship: has_role CHEBI:33231 relationship: is_conjugate_base_of CHEBI:60081 is_a: CHEBI:24533 [Term] id: CHEBI:17800 name: O-phosphoviomycin alt_id: CHEBI:12722 alt_id: CHEBI:7700 alt_id: CHEBI:21971 def: "A derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues." [] synonym: "[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylene]-15-{[(3S)-3,6-diaminohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphoviomycin" EXACT [KEGG COMPOUND:] synonym: "C25H44N13O13P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFNFRHMHJQINPB-GHXCTMGLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02574 "KEGG COMPOUND" is_a: CHEBI:37694 relationship: has_functional_parent CHEBI:15782 relationship: is_conjugate_base_of CHEBI:60080 [Term] id: CHEBI:60564 name: felypressin def: "A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth." [] synonym: "felypressin" RELATED INN [ChemIDplus:] synonym: "L-cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide" RELATED [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PLV-2" RELATED [ChEBI:] synonym: "felipresina" RELATED INN [ChemIDplus:] synonym: "Phe(2)-Lys(8)-vasopressin" RELATED [ChEBI:] synonym: "felypressinum" RELATED INN [ChemIDplus:] synonym: "felypressine" RELATED INN [ChemIDplus:] synonym: "2-(L-phenylalanine)-8-L-lysinevasopressin" RELATED [ChemIDplus:] synonym: "C46H65N13O11S2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFKQVVDKFKYTNA-DZCXQCEKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:56-59-7 "CAS Registry Number" xref: ChemIDplus:56-59-7 "CAS Registry Number" xref: DrugBank:DB00093 "DrugBank" xref: KEGG DRUG:D04137 "KEGG DRUG" xref: Reaxys:13260124 "Reaxys Registry Number" xref: Patent:GB928607 "Patent" xref: Patent:US3232923 "Patent" is_a: CHEBI:24533 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:59727 [Term] id: CHEBI:62841 name: AP4 hapten def: "A heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group." [] synonym: "N-({2-[2-(L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-N-{(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-(4-hydroxybenzyl)-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl}-L-threoninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H80N10O17S2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)[C@@H](N)CS)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIOPYMJPNUMIJH-ZZGXNYQGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17961824 "PubMed citation" is_a: CHEBI:24533 relationship: has_role CHEBI:59174 [Term] id: CHEBI:29693 name: thiostrepton def: "A heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent." [] synonym: "Thiostrepton" EXACT [KEGG COMPOUND:] synonym: "C72H85N19O18S5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N=C(CC[C@@]11NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@@H](N[C@@H]3C=Cc4c(cc(nc4[C@H]3O)C(=O)O[C@H](C)[C@H](NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\\C(NC(=O)[C@@H](NC(=O)c3csc1n3)[C@@H](C)O)=C\\C)[C@](C)(O)[C@@H](C)O)c1nc2cs1)[C@H](C)O)[C@@H](C)CC)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSFFHOGKXHRQEW-AIHSUZKVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21903609 "PubMed citation" xref: CiteXplore:22357874 "PubMed citation" xref: KEGG COMPOUND:C12054 "KEGG COMPOUND" xref: KEGG DRUG:D06111 "KEGG DRUG" xref: Reaxys:7390758 "Reaxys Registry Number" xref: CiteXplore:21908407 "PubMed citation" xref: CiteXplore:22391527 "PubMed citation" xref: CiteXplore:21107477 "PubMed citation" xref: CiteXplore:21365012 "PubMed citation" xref: CiteXplore:21620902 "PubMed citation" xref: ChemIDplus:1393-48-2 "CAS Registry Number" xref: CiteXplore:22321511 "PubMed citation" xref: CiteXplore:22271891 "PubMed citation" xref: CiteXplore:21860463 "PubMed citation" xref: CiteXplore:16076225 "PubMed citation" xref: KEGG COMPOUND:1393-48-2 "CAS Registry Number" xref: CiteXplore:22049175 "PubMed citation" xref: CiteXplore:22108865 "PubMed citation" xref: CiteXplore:21323347 "PubMed citation" xref: Wikipedia:Thiostrepton "Wikipedia" xref: CiteXplore:22353937 "PubMed citation" is_a: CHEBI:24533 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:35610 [Term] id: CHEBI:64628 name: somatostatin def: "A fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14." [] synonym: "somatostatinum" RELATED INN [ChemIDplus:] synonym: "somatostatina" RELATED INN [ChemIDplus:] synonym: "LL-alanyl-N-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "somatostatin" RELATED INN [KEGG DRUG:] synonym: "Somatostatin-1" RELATED [KEGG COMPOUND:] synonym: "L-alanylglycyl-L-cysteinyl-L-lysyl-L-asparaginyl-L-phenylalanyl-L-phenylalanyl-L-tryptophyl-L-lysyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-cysteine cyclic (3-14) disulfide" RELATED [ChemIDplus:] synonym: "somatostatine" RELATED INN [ChemIDplus:] synonym: "Synthetic growth hormone release-inhibiting hormone" RELATED [ChemIDplus:] synonym: "Somatostatin-14" RELATED [KEGG COMPOUND:] synonym: "Ala-Gly-cyclo-[Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys]" RELATED [ChEBI:] synonym: "C76H104N18O19S2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHXLMOGPVYXJNR-ATOGVRKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16022 "KEGG COMPOUND" xref: Wikipedia:Somatostatin "Wikipedia" xref: CiteXplore:22147011 "PubMed citation" xref: Reaxys:10148626 "Reaxys Registry Number" xref: ChemIDplus:38916-34-6 "CAS Registry Number" xref: HMDB:HMDB13072 "HMDB" xref: CiteXplore:22509294 "PubMed citation" xref: CiteXplore:22251942 "PubMed citation" xref: KEGG DRUG:D07431 "KEGG DRUG" xref: KEGG DRUG:38916-34-6 "CAS Registry Number" xref: CiteXplore:22129035 "PubMed citation" xref: CiteXplore:22483686 "PubMed citation" xref: CiteXplore:21922516 "PubMed citation" xref: ChEMBL:1273967 "ChEMBL COMPOUND" is_a: CHEBI:24533 is_a: CHEBI:25905 [Term] id: CHEBI:24613 name: homodetic cyclic peptide def: "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages." [] synonym: "homodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:] synonym: "homodetic cyclic peptides" RELATED [ChEBI:] synonym: "peptide cyclique homodetique" RELATED [IUPAC:] synonym: "peptido ciclico homodetico" RELATED [IUPAC:] is_a: CHEBI:23449 [Term] id: CHEBI:5530 name: gramicidin S def: "A homodetic cyclic peptide that has formula C60H92N12O10." [] synonym: "Gramicidin S" EXACT [KEGG COMPOUND:] synonym: "Cyclo(L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl)" RELATED [ChemIDplus:] synonym: "Gramicin S 1" RELATED [ChemIDplus:] synonym: "Gramicin S-A" RELATED [ChEBI:] synonym: "1,10-anhydro(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gramicidin C" RELATED [ChemIDplus:] synonym: "C60H92N12O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUAYMJGZBVDSGL-XNNAEKOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:113-73-5 "CAS Registry Number" xref: ChemIDplus:113-73-5 "CAS Registry Number" xref: ChEMBL:465104 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11218 "KEGG COMPOUND" is_a: CHEBI:24613 [Term] id: CHEBI:48028 name: HC toxin def: "A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues." [] synonym: "HC-toxin" RELATED [ChemIDplus:] synonym: "Cyclo(2-amino-8-oxo-9,10-epoxydecanoic acid-prolyl-alanyl-alanine)" RELATED [ChemIDplus:] synonym: "Cyclo(aoe-pro-ala-ala)" RELATED [ChemIDplus:] synonym: "C21H32N4O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNYCTMYOHGBSBI-KVUCBBCISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18074352 "PubMed citation" xref: Beilstein:4729824 "Beilstein Registry Number" xref: CiteXplore:10671527 "PubMed citation" xref: Patent:EP2194061 "Patent" xref: CiteXplore:18230731 "PubMed citation" xref: CiteXplore:3918884 "PubMed citation" xref: CiteXplore:12297630 "PubMed citation" xref: CiteXplore:15283467 "PubMed citation" xref: ChemIDplus:83209-65-8 "CAS Registry Number" xref: CiteXplore:18262346 "PubMed citation" xref: CiteXplore:9917303 "PubMed citation" xref: CiteXplore:16839576 "PubMed citation" xref: Reaxys:4729824 "Reaxys Registry Number" xref: KEGG COMPOUND:C15676 "KEGG COMPOUND" xref: CiteXplore:19737099 "PubMed citation" is_a: CHEBI:24613 is_a: CHEBI:48030 relationship: has_role CHEBI:61115 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:38231 relationship: has_role CHEBI:35610 [Term] id: CHEBI:8040 name: phalloidin def: "A homodetic bicyclic heptapeptide having a sulfide bridge." [] synonym: "Phalloidin" EXACT [KEGG COMPOUND:] synonym: "cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfide" RELATED [ChemIDplus:] synonym: "Phalloidine" RELATED [KEGG COMPOUND:] synonym: "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0(3,11).0(4,9).0(16,20)]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H48N8O11S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPKZJLCSROULON-QKGLWVMZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08439 "KEGG COMPOUND" xref: KEGG COMPOUND:17466-45-4 "CAS Registry Number" xref: Beilstein:4347460 "Beilstein Registry Number" xref: ChemIDplus:17466-45-4 "CAS Registry Number" is_a: CHEBI:24613 [Term] id: CHEBI:52313 name: tetramethylrhodamine phalloidin def: "A tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage." [] synonym: "2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-[({(2R)-2-hydroxy-3-[(2S,3aS,6S,9S,18R,23R,26S,29S)-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-29-yl]-2-methylpropyl}carbamothioyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H70N12O13S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABOIXMVAWMJIMU-IZZNSDNCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:8040 relationship: has_functional_parent CHEBI:52282 [Term] id: CHEBI:4031 name: cyclosporin A alt_id: CHEBI:63586 def: "A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle." [] synonym: "ciclosporina" RELATED INN [ChemIDplus:] synonym: "Antibiotic S 7481F1" RELATED [ChemIDplus:] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" RELATED [ChEBI:] synonym: "Ciclosporin" RELATED [KEGG COMPOUND:] synonym: "ciclosporin" RELATED INN [KEGG DRUG:] synonym: "Cyclosporin A" EXACT [KEGG COMPOUND:] synonym: "Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)" RELATED [ChemIDplus:] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" EXACT IUPAC_NAME [IUPAC:] synonym: "Gengraf" RELATED BRAND_NAME [DrugBank:] synonym: "ciclosporinum" RELATED INN [ChemIDplus:] synonym: "Cyclosporine" RELATED [ChemIDplus:] synonym: "Neoral" RELATED BRAND_NAME [DrugBank:] synonym: "Sandimmune" RELATED BRAND_NAME [DrugBank:] synonym: "ciclosporine" RELATED INN [ChemIDplus:] synonym: "(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)" RELATED [ChEBI:] synonym: "Cyclosporine" RELATED [KEGG COMPOUND:] synonym: "1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]" RELATED [JCBN:] synonym: "C62H111N11O12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44+,45-,46+,47+,49+,50-,51+,52-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMATZTZNYRCHOR-VJRYSDSKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19282398 "PubMed citation" xref: CiteXplore:17117422 "PubMed citation" xref: CiteXplore:11278005 "PubMed citation" xref: CiteXplore:15383526 "PubMed citation" xref: CiteXplore:14672695 "PubMed citation" xref: CiteXplore:18597363 "PubMed citation" xref: KEGG COMPOUND:59865-13-3 "CAS Registry Number" xref: KEGG DRUG:D00184 "KEGG DRUG" xref: DrugBank:DB00091 "DrugBank" xref: CiteXplore:11080188 "PubMed citation" xref: CiteXplore:15175101 "PubMed citation" xref: CiteXplore:15306697 "PubMed citation" xref: CiteXplore:15657176 "PubMed citation" xref: CiteXplore:17192032 "PubMed citation" xref: CiteXplore:11406057 "PubMed citation" xref: CiteXplore:19589783 "PubMed citation" xref: CiteXplore:17265451 "PubMed citation" xref: CiteXplore:12603598 "PubMed citation" xref: CiteXplore:12929192 "PubMed citation" xref: CiteXplore:12761440 "PubMed citation" xref: ChemIDplus:59865-13-3 "CAS Registry Number" xref: Beilstein:3647785 "Beilstein Registry Number" xref: Wikipedia:Ciclosporin "Wikipedia" xref: CiteXplore:11870366 "PubMed citation" xref: CiteXplore:11370709 "PubMed citation" xref: CiteXplore:15962181 "PubMed citation" xref: CiteXplore:15811524 "PubMed citation" xref: CiteXplore:14521916 "PubMed citation" xref: CiteXplore:16724420 "PubMed citation" xref: CiteXplore:11238591 "PubMed citation" xref: CiteXplore:11079273 "PubMed citation" xref: CiteXplore:15711594 "PubMed citation" xref: CiteXplore:15210365 "PubMed citation" xref: CiteXplore:14621732 "PubMed citation" xref: CiteXplore:17446460 "PubMed citation" xref: CiteXplore:18076075 "PubMed citation" xref: CiteXplore:11481617 "PubMed citation" xref: CiteXplore:14743390 "PubMed citation" xref: CiteXplore:15613074 "PubMed citation" xref: CiteXplore:17229932 "PubMed citation" xref: CiteXplore:16372476 "PubMed citation" xref: CiteXplore:12950728 "PubMed citation" xref: KEGG COMPOUND:C05086 "KEGG COMPOUND" xref: Patent:US4117118 "Patent" xref: Reaxys:3647785 "Reaxys Registry Number" xref: CiteXplore:18931077 "PubMed citation" xref: CiteXplore:18359899 "PubMed citation" xref: CiteXplore:18217899 "PubMed citation" xref: CiteXplore:18171316 "PubMed citation" xref: CiteXplore:11493684 "PubMed citation" xref: CiteXplore:11557554 "PubMed citation" xref: CiteXplore:11676831 "PubMed citation" xref: CiteXplore:12021257 "PubMed citation" xref: CiteXplore:18299432 "PubMed citation" xref: CiteXplore:11564166 "PubMed citation" xref: CiteXplore:15626898 "PubMed citation" xref: CiteXplore:14638917 "PubMed citation" xref: CiteXplore:14682659 "PubMed citation" xref: CiteXplore:16898534 "PubMed citation" xref: CiteXplore:1566062 "PubMed citation" xref: CiteXplore:18259730 "PubMed citation" xref: CiteXplore:11442023 "PubMed citation" xref: CiteXplore:11256490 "PubMed citation" xref: CiteXplore:11069928 "PubMed citation" xref: CiteXplore:17220244 "PubMed citation" xref: CiteXplore:16404634 "PubMed citation" xref: CiteXplore:18818682 "PubMed citation" xref: CiteXplore:15030555 "PubMed citation" xref: CiteXplore:18790203 "PubMed citation" xref: CiteXplore:18583716 "PubMed citation" xref: CiteXplore:11529914 "PubMed citation" xref: CiteXplore:17032751 "PubMed citation" xref: CiteXplore:16801218 "PubMed citation" xref: CiteXplore:12050171 "PubMed citation" xref: CiteXplore:18975184 "PubMed citation" xref: CiteXplore:11058832 "PubMed citation" xref: CiteXplore:18191430 "PubMed citation" xref: CiteXplore:11426833 "PubMed citation" xref: CiteXplore:17603747 "PubMed citation" xref: CiteXplore:11315347 "PubMed citation" xref: CiteXplore:15541012 "PubMed citation" xref: CiteXplore:17083576 "PubMed citation" relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:35705 is_a: CHEBI:24613 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:62670 [Term] id: CHEBI:7726 name: octreotide is_a: CHEBI:24613 relationship: has_role CHEBI:51060 [Term] id: CHEBI:52550 name: theopalauamide def: "A homodetic cyclic peptide that has formula C76H99BrN16O27." [] synonym: "C(3.1),C(3.7)-[3-(beta-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(betaS)-4-bromo-beta-methyl-L-phenylalanyl-(2R)-2-hydroxy-beta-alanyl-(5S)-5-amino-5-carboxylatopentanoyl]" RELATED [IUPAC:] synonym: "(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(beta-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.1(43,46)]octatetraconta-43(48),45-diene-7-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C76H99BrN16O27" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\\C=C(C)\\C=C\\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYWWBYFHNAICRK-OYJWPUFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7955798 "Beilstein Registry Number" is_a: CHEBI:24613 is_a: CHEBI:24396 relationship: has_role CHEBI:24127 [Term] id: CHEBI:52732 name: phallacidin def: "A homodetic bicyclic heptapeptide having a sulfide bridge." [] synonym: "(2R)-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide" RELATED [ChemIDplus:] synonym: "C37H50N8O13S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUBDTFZQCYLLGC-VZORSVKHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:604129 "Beilstein Registry Number" xref: Beilstein:8607640 "Beilstein Registry Number" xref: ChemIDplus:26645-35-2 "CAS Registry Number" xref: Beilstein:3646204 "Beilstein Registry Number" is_a: CHEBI:24613 [Term] id: CHEBI:52693 name: BODIPY TR-X phallacidin def: "A BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage." [] synonym: "{N-[2-({(2R)-2-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-6-methyl-4,7,19,22,25,28,31-heptaoxo-26-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl]-2-hydroxyacetyl}amino)ethyl]-8-oxo-9-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylidene}-2H-pyrrol-5-yl-kappaN)phenoxy]nonanamidato}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H81BF2N12O15S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRJPVFISZSJFM-XVDRHKDTSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51123 relationship: has_functional_parent CHEBI:51107 relationship: has_functional_parent CHEBI:52732 [Term] id: CHEBI:291902 name: eptifibatide def: "A synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures." [] synonym: "S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]" RELATED [ChEBI:] synonym: "N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide" RELATED [ChemIDplus:] synonym: "[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "EPTIFIBATIDE" EXACT [ChEMBL:] synonym: "C35H49N11O9S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZKPOZZJODAYPZ-LROMGURASA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Eptifibatide "Wikipedia" xref: KEGG DRUG:D06888 "KEGG DRUG" xref: Beilstein:9608167 "Beilstein Registry Number" xref: KEGG COMPOUND:188627-80-7 "CAS Registry Number" xref: DrugBank:DB00063 "DrugBank" xref: ChemIDplus:188627-80-7 "CAS Registry Number" xref: Patent:US5686570 "Patent" is_a: CHEBI:35489 is_a: CHEBI:51026 relationship: has_role CHEBI:50427 is_a: CHEBI:24613 relationship: has_role CHEBI:50249 [Term] id: CHEBI:61414 name: ferrichromes def: "Any member of a group of iron(III) chelates that are homodetic cyclic peptides made up of a tripeptide of glycine (or other small, neutral amino acid) and a tripeptide of an N(4)-acyl-N(4)-hydroxy-L-ornithine." [] synonym: "ferrichrome" RELATED [ChEBI:] synonym: "C24H30FeN9O12R6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33892 is_a: CHEBI:5975 is_a: CHEBI:24613 [Term] id: CHEBI:5019 name: ferrichrome def: "A member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine." [] synonym: "(cyclo{glycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithylglycylglycyl})iron" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferrichrome" EXACT [KEGG COMPOUND:] synonym: "C27H42FeN9O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUNGDGGXMHBMJ-OCIDDWSYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14617047 "Reaxys Registry Number" xref: KEGG COMPOUND:C06228 "KEGG COMPOUND" xref: CiteXplore:14269299 "PubMed citation" xref: ChemIDplus:15630-64-5 "CAS Registry Number" xref: MetaCyc:CPD0-2241 "MetaCyc" is_a: CHEBI:61414 [Term] id: CHEBI:64492 name: ferricrocin def: "A member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl)." [] synonym: "(cyclic(glycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithylgylcyl-L-seryl)ato(3-))iron" RELATED [ChemIDplus:] synonym: "(cyclo{glycyl-L-serylglycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-hydroxy-kappaO-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl})iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44FeN9O13" RELATED FORMULA [ChEBI:] synonym: "CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNBCUYMSQPYITB-JZVQUOAUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20943135 "PubMed citation" xref: CiteXplore:17586718 "PubMed citation" xref: ChemIDplus:23086-46-6 "CAS Registry Number" xref: CiteXplore:11860025 "PubMed citation" xref: CiteXplore:21622789 "PubMed citation" xref: DrugBank:DB03574 "DrugBank" xref: Reaxys:14537062 "Reaxys Registry Number" xref: CiteXplore:19376908 "PubMed citation" is_a: CHEBI:61414 relationship: has_role CHEBI:26619 [Term] id: CHEBI:23643 name: depsipeptide def: "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating." [] synonym: "Depsipeptid" RELATED [ChEBI:] synonym: "depsipeptides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16670 [Term] id: CHEBI:35213 name: cyclodepsipeptide def: "A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring." [] synonym: "Zyklodepsipeptid" RELATED [ChEBI:] synonym: "cyclodepsipeptides" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclodepsipeptid" RELATED [ChEBI:] is_a: CHEBI:23643 [Term] id: CHEBI:35214 name: apratoxin def: "A class of marine cyanobacterial cyclodepsipeptides containing discrete polypeptide and polyketide domains." [] synonym: "apratoxins" RELATED [ChEBI:] synonym: "apratoxin" EXACT [ChEBI:] is_a: CHEBI:35213 [Term] id: CHEBI:35212 name: apratoxin A def: "An apratoxin that has formula C45H69N5O8S." [] synonym: "N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] synonym: "apratoxin A" EXACT [ChemIDplus:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "C45H69N5O8S" RELATED FORMULA [ChEBI:] synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXUJXPZXILTXDA-CKIYSKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9181215 "Beilstein Registry Number" xref: ChemIDplus:350791-64-9 "CAS Registry Number" xref: ChEMBL:608470 "ChEMBL COMPOUND" is_a: CHEBI:35214 [Term] id: CHEBI:35215 name: apratoxin B def: "An apratoxin that has formula C44H67N5O8S." [] synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "apratoxin B" EXACT [ChemIDplus:] synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:] synonym: "[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSYPDXOLYNZQGO-RNTANXHRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:444885-29-4 "CAS Registry Number" xref: Beilstein:9181280 "Beilstein Registry Number" is_a: CHEBI:35214 [Term] id: CHEBI:35216 name: apratoxin C def: "An apratoxin that has formula C44H67N5O8S." [] synonym: "apratoxin C" EXACT [ChemIDplus:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7-trimethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:] synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C([H])(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRVOJCFIYCVDL-ADWUXKIFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9180960 "Beilstein Registry Number" xref: ChemIDplus:444885-30-7 "CAS Registry Number" is_a: CHEBI:35214 [Term] id: CHEBI:28545 name: Valinomycin alt_id: CHEBI:9924 alt_id: CHEBI:27269 is_a: CHEBI:35213 is_a: CHEBI:25903 [Term] id: CHEBI:28669 name: bacitracin alt_id: CHEBI:22684 alt_id: CHEBI:2970 def: "A cyclic antibiotic polypeptide complex produced by Bacillus subtilis and B. licheniformis, being a mixture of at least nine bacitracins of which bacitracin A is the major component." [] synonym: "bacitracins" RELATED [ChEBI:] synonym: "Bacitracin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1405-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C01667 "KEGG COMPOUND" xref: KEGG COMPOUND:1405-87-4 "CAS Registry Number" is_a: CHEBI:35213 relationship: has_part CHEBI:35862 is_a: CHEBI:25903 [Term] id: CHEBI:35862 name: bacitracin A def: "A cyclodepsipeptide that has formula C66H103N17O16S." [] synonym: "Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-" RELATED [ChemIDplus:] synonym: "N-({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-{(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}-L-alloisoleucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-({(2S)-2-[({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)amino]-4-methylpentanoyl}amino)-5-{[(1S,2R)-1-({(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}carbamoyl)-2-methylbutyl]amino}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bacitracin A2a" RELATED [ChemIDplus:] synonym: "C66H103N17O16S" RELATED FORMULA [ChemIDplus:] synonym: "CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNJKVJAYSVAQLU-YOJCIBLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22601-59-8 "CAS Registry Number" is_a: CHEBI:35213 [Term] id: CHEBI:3000 name: beauvericin def: "A cyclodepsipeptide that has formula C45H57N3O9." [] synonym: "Beauvericin" EXACT [KEGG COMPOUND:] synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" RELATED [IUPAC:] synonym: "C45H57N3O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYSCAQFHASJXRS-FFCOJMSVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5223711 "Beilstein Registry Number" xref: KEGG COMPOUND:26048-05-5 "CAS Registry Number" xref: ChemIDplus:26048-05-5 "CAS Registry Number" xref: KEGG COMPOUND:C11590 "KEGG COMPOUND" is_a: CHEBI:35213 relationship: has_role CHEBI:25442 [Term] id: CHEBI:61080 name: romidepsin def: "A cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail." [] synonym: "FR901228" RELATED [SUBMITTER:] synonym: "romidepsin" RELATED INN [ChemIDplus:] synonym: "(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone" EXACT IUPAC_NAME [IUPAC:] synonym: "Istodax" RELATED BRAND_NAME [SUBMITTER:] synonym: "FK228" RELATED [SUBMITTER:] synonym: "Chromadax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Antibiotic FR 901228" RELATED [ChemIDplus:] synonym: "C24H36N4O6S2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1/NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHRURASPPZQGQM-GCCNXGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20645688 "PubMed citation" xref: CiteXplore:8175483 "PubMed citation" xref: SUBMITTER:128517-07-7 "CAS Registry Number" xref: CiteXplore:7513682 "PubMed citation" xref: KEGG DRUG:128517-07-7 "CAS Registry Number" xref: ChemIDplus:128517-07-7 "CAS Registry Number" xref: KEGG DRUG:D06637 "KEGG DRUG" xref: ChEMBL:346935 "ChEMBL COMPOUND" xref: CiteXplore:21110829 "PubMed citation" xref: CiteXplore:18205373 "PubMed citation" is_a: CHEBI:35213 relationship: has_role CHEBI:35610 is_a: CHEBI:35489 is_a: CHEBI:24531 relationship: has_role CHEBI:61115 [Term] id: CHEBI:61739 name: aureobasidin A def: "A cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml)." [] synonym: "(3R,6S,9S,12S,15S,21S,24S,29aS)-21,24-dibenzyl-15-[(2R)-butan-2-yl]-9-isobutyl-6,12,18-triisopropyl-5,11,23-trimethyl-3-[(2R)-3-methylbutan-2-yl]octadecahydro-1H,15H-pyrrolo[1,2-m][1,4,7,10,13,16,19,22,25]oxaoctaazacycloheptacosine-1,4,7,10,13,16,19,22,25-nonone" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((2R,3R)-2-hydroxy-3-methylvaleryl)-N-methyl-L-valyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-prolyl-L- alloisoleucyl-N-methyl-L-valyl-L-leucyl-3-hydroxy-N-methyl- L-valine alpha1-lactone" RELATED [ChemIDplus:] synonym: "(3S,6S,9S,12S,15S,18S,21S,24R,27S)-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3,6-bis(phenylmethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone" RELATED [SUBMITTER:] synonym: "Antibiotic R106I" RELATED [ChEBI:] synonym: "basifungin" RELATED INN [ChemIDplus:] synonym: "C60H92N8O10" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHSKJPXGXIYLHB-OTNPUQRPSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:127785-64-2 "CAS Registry Number" is_a: CHEBI:35213 is_a: CHEBI:25903 relationship: has_role CHEBI:61774 [Term] id: CHEBI:64372 name: emericellamide def: "A cyclodepsipeptide derived from an N-(beta-hydroxyacyl)glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal condensation of the alcoholic hydroxy group with the C-terminal carboxy group. Emericellamides A and B were originally found in the marine-derived fungus Emericella sp. (strain CNL-878), while emericellamides A, C, D, E, and F were found in Aspergillus nidulans." [] synonym: "emerecellamides" RELATED [ChEBI:] xref: CiteXplore:17323993 "PubMed citation" xref: CiteXplore:18559263 "PubMed citation" xref: CiteXplore:22468035 "PubMed citation" is_a: CHEBI:63944 relationship: has_role CHEBI:26619 is_a: CHEBI:24995 is_a: CHEBI:35213 [Term] id: CHEBI:64373 name: emericellamide A def: "An emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H55N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QURRTAYEASAREY-OOVPVTRWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17323993 "PubMed citation" xref: CiteXplore:18559263 "PubMed citation" xref: ChEMBL:475011 "ChEMBL COMPOUND" xref: Reaxys:11125441 "Reaxys Registry Number" is_a: CHEBI:64372 [Term] id: CHEBI:64374 name: emericellamide B def: "An emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H61N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBENBNLUEFQFSL-BFKPYXRSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17323993 "PubMed citation" xref: Reaxys:11125444 "Reaxys Registry Number" xref: ChEMBL:475012 "ChEMBL COMPOUND" is_a: CHEBI:64372 [Term] id: CHEBI:64375 name: emericellamide C def: "An emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,18R,19R)-19-heptyl-3,6,18-trimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H53N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)35-25(18(4)5)29(40)34-22(15-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t19-,20+,21+,22+,23-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMZIOKIWJGBCS-IDRTZAGBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18559263 "PubMed citation" is_a: CHEBI:64372 [Term] id: CHEBI:64376 name: emericellamide D def: "An emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,19S)-3,6-dimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H53N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53N5O7/c1-9-10-11-12-13-19(6)23-15-24(36)31-16-25(37)35-26(18(4)5)29(40)34-22(14-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t19-,20-,21-,22-,23-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDUHYURFVOZOSG-DAESNONBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18559263 "PubMed citation" is_a: CHEBI:64372 [Term] id: CHEBI:64377 name: emericellamide E def: "An emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-nonyl-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H57N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H57N5O7/c1-9-10-11-12-13-14-15-16-25-21(6)28(39)33-18-26(38)37-27(20(4)5)31(42)36-24(17-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,27H,9-18H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t21-,22+,23+,24+,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMLMSNGIBMIZIY-UTFDQXCASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18559263 "PubMed citation" is_a: CHEBI:64372 [Term] id: CHEBI:64378 name: emericellamide F def: "An emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." [] synonym: "(3S,6S,9S,12S,19S)-19-[(2S)-decan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H57N5O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H57N5O7/c1-9-10-11-12-13-14-15-21(6)25-17-26(38)33-18-27(39)37-28(20(4)5)31(42)36-24(16-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,28H,9-18H2,1-8H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21-,22-,23-,24-,25-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXVQQJYFLIKNCC-ORUZXOCWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18559263 "PubMed citation" is_a: CHEBI:64372 [Term] id: CHEBI:64648 name: enniatin def: "A class of six-membered cyclodepsipeptides found in several species of Fusarium fungi as mixtures." [] synonym: "enniatins" RELATED [ChEBI:] xref: CiteXplore:21352844 "PubMed citation" xref: CiteXplore:16535227 "PubMed citation" xref: CiteXplore:22070284 "PubMed citation" xref: Wikipedia:Enniatin "Wikipedia" xref: CiteXplore:22008903 "PubMed citation" xref: CiteXplore:11772612 "PubMed citation" xref: CiteXplore:19065580 "PubMed citation" xref: CiteXplore:20621153 "PubMed citation" is_a: CHEBI:35213 relationship: has_role CHEBI:24869 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:25442 is_a: CHEBI:24995 is_a: CHEBI:63944 [Term] id: CHEBI:64650 name: enniatin B4 def: "An enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-leucine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units." [] synonym: "(3S,6R,9S,12R,15S,18R)-3-isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "enniatin D" RELATED [SUBMITTER:] synonym: "C34H59N3O9" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKDCQKBQAKLZBD-SCUYQTRWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9306191 "Reaxys Registry Number" xref: CiteXplore:1399840 "PubMed citation" xref: KEGG COMPOUND:C15757 "KEGG COMPOUND" xref: Patent:EP1721901 "Patent" xref: ChEMBL:544640 "ChEMBL COMPOUND" is_a: CHEBI:64648 [Term] id: CHEBI:64651 name: enniatin A def: "An enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units." [] synonym: "Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl)" RELATED [ChemIDplus:] synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tri[(2S)-butan-2-yl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H63N3O9" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWHBYJSVDCWICV-BHZTXFQCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21621786 "PubMed citation" xref: CiteXplore:4857522 "PubMed citation" xref: ChemIDplus:2503-13-1 "CAS Registry Number" xref: CiteXplore:22070284 "PubMed citation" xref: CiteXplore:16562855 "PubMed citation" xref: CiteXplore:21823219 "PubMed citation" xref: CiteXplore:581594 "PubMed citation" xref: Reaxys:7614579 "Reaxys Registry Number" xref: CiteXplore:4752338 "PubMed citation" is_a: CHEBI:64648 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64652 name: enniatin A1 def: "An enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units." [] synonym: "Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)" RELATED [ChemIDplus:] synonym: "(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H61N3O9" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWUREPXBPJFMOK-CIRFPNLUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21352844 "PubMed citation" xref: CiteXplore:21621786 "PubMed citation" xref: CiteXplore:15508309 "PubMed citation" xref: CiteXplore:15370831 "PubMed citation" xref: Reaxys:7614446 "Reaxys Registry Number" xref: CiteXplore:22070284 "PubMed citation" xref: CiteXplore:612304 "Chinese Abstracts citation" xref: ChemIDplus:4530-21-6 "CAS Registry Number" xref: CiteXplore:16562855 "PubMed citation" xref: CiteXplore:IND43749602 "Agricola citation" xref: CiteXplore:IND44182835 "Agricola citation" xref: CiteXplore:15313225 "PubMed citation" xref: CiteXplore:19065580 "PubMed citation" is_a: CHEBI:64648 [Term] id: CHEBI:64649 name: enniatin B def: "An enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units." [] synonym: "(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H57N3O9" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIZMDSVSLSIMSC-VYLWARHZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21622627 "PubMed citation" xref: CiteXplore:21352844 "PubMed citation" xref: ChEMBL:544639 "ChEMBL COMPOUND" xref: CiteXplore:21494774 "PubMed citation" xref: CiteXplore:19360736 "PubMed citation" xref: KEGG COMPOUND:C15740 "KEGG COMPOUND" xref: Reaxys:75191 "Reaxys Registry Number" xref: ChemIDplus:917-13-5 "CAS Registry Number" xref: CiteXplore:22120168 "PubMed citation" xref: CiteXplore:18847210 "PubMed citation" xref: CiteXplore:22483798 "PubMed citation" xref: CiteXplore:21417626 "PubMed citation" xref: CiteXplore:19472887 "PubMed citation" xref: KEGG COMPOUND:917-13-5 "CAS Registry Number" xref: CiteXplore:20621153 "PubMed citation" xref: CiteXplore:19065580 "PubMed citation" is_a: CHEBI:64648 relationship: has_role CHEBI:22582 [Term] id: CHEBI:61163 name: D-alanyl-(R)-lactic acid def: "A D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine." [] synonym: "(R)-2-((R)-2-aminopropanoyloxy)propanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-(D-alanyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanyl-D-lactic acid" RELATED [ChEBI:] synonym: "(R)-2-((R)-2-aminopropanoyloxy)propionic acid" RELATED [ChEBI:] synonym: "D-alanyl-(R)-lactate" RELATED [ChEBI:] synonym: "D-alanyl-D-lactate" RELATED [ChemIDplus:] synonym: "(2R)-2-(D-alanyloxy)propionic acid" RELATED [ChEBI:] synonym: "(R)-alanyl-(R)-lactic acid" RELATED [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C(=O)O[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLYOONKPELZQGZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136577-07-6 "CAS Registry Number" xref: Reaxys:20500156 "Reaxys Registry Number" is_a: CHEBI:23643 is_a: CHEBI:61165 relationship: has_functional_parent CHEBI:15570 relationship: has_functional_parent CHEBI:42111 relationship: is_tautomer_of CHEBI:61166 [Term] id: CHEBI:24396 name: glycopeptide def: "A compound in which a carbohydrate component is linked to a peptide component." [] synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16670 [Term] id: CHEBI:24395 name: glycopeptide antibiotic is_a: CHEBI:24396 is_a: CHEBI:25903 [Term] id: CHEBI:28001 name: vancomycin alt_id: CHEBI:49941 alt_id: CHEBI:27276 alt_id: CHEBI:9931 def: "A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile." [] synonym: "(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid" RELATED [ChEBI:] synonym: "vancomicina" RELATED INN [ChemIDplus:] synonym: "vancomycine" RELATED INN [ChemIDplus:] synonym: "vancomycinum" RELATED INN [ChemIDplus:] synonym: "(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]" RELATED [JCBN:] synonym: "vancomycin" RELATED INN [ChemIDplus:] synonym: "Vancocin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "VANCOMYCIN" EXACT [PDBeChem:] synonym: "Vancomycin" EXACT [KEGG COMPOUND:] synonym: "C66H75Cl2N9O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13370625 "PubMed citation" xref: CiteXplore:15081082 "PubMed citation" xref: CiteXplore:12019070 "PubMed citation" xref: CiteXplore:16184232 "PubMed citation" xref: CiteXplore:18983037 "PubMed citation" xref: CiteXplore:17027219 "PubMed citation" xref: CiteXplore:16596002 "PubMed citation" xref: CiteXplore:16183423 "PubMed citation" xref: CiteXplore:21664803 "PubMed citation" xref: Beilstein:3132 "Beilstein Registry Number" xref: DrugBank:DB00512 "DrugBank" xref: CiteXplore:18159039 "PubMed citation" xref: CiteXplore:18162343 "PubMed citation" xref: CiteXplore:15792257 "PubMed citation" xref: CiteXplore:18030187 "PubMed citation" xref: CiteXplore:21466775 "PubMed citation" xref: Reaxys:3132 "Reaxys Registry Number" xref: CiteXplore:11980329 "PubMed citation" xref: CiteXplore:17299012 "PubMed citation" xref: CiteXplore:11886013 "PubMed citation" xref: CiteXplore:16420976 "PubMed citation" xref: CiteXplore:22027450 "PubMed citation" xref: CiteXplore:21458937 "PubMed citation" xref: CiteXplore:20956604 "PubMed citation" xref: CiteXplore:21951032 "PubMed citation" xref: CiteXplore:22015328 "PubMed citation" xref: CiteXplore:22011388 "PubMed citation" xref: CiteXplore:11688538 "PubMed citation" xref: CiteXplore:14702667 "PubMed citation" xref: CiteXplore:18582342 "PubMed citation" xref: CiteXplore:15465645 "PubMed citation" xref: CiteXplore:21109901 "PubMed citation" xref: CiteXplore:18817166 "PubMed citation" xref: CiteXplore:17594206 "PubMed citation" xref: CiteXplore:18260149 "PubMed citation" xref: CiteXplore:19830166 "PubMed citation" xref: CiteXplore:16720708 "PubMed citation" xref: CiteXplore:12852813 "PubMed citation" xref: CiteXplore:12541895 "PubMed citation" xref: CiteXplore:14605050 "PubMed citation" xref: CiteXplore:21719238 "PubMed citation" xref: Wikipedia:Vancomycin "Wikipedia" xref: Patent:US3067099 "Patent" xref: CiteXplore:18462092 "PubMed citation" xref: CiteXplore:18361944 "PubMed citation" xref: CiteXplore:19107100 "PubMed citation" xref: CiteXplore:11408222 "PubMed citation" xref: CiteXplore:22124537 "PubMed citation" xref: ChemIDplus:1404-90-6 "CAS Registry Number" xref: CiteXplore:11028184 "PubMed citation" xref: CiteXplore:15590714 "PubMed citation" xref: CiteXplore:17184835 "PubMed citation" xref: CiteXplore:13521912 "PubMed citation" xref: CiteXplore:11864951 "PubMed citation" xref: CiteXplore:15047516 "PubMed citation" xref: ChEMBL:170140 "ChEMBL COMPOUND" xref: PDBeChem:VAN "PDBeChem" xref: KEGG DRUG:D00212 "KEGG DRUG" xref: KEGG COMPOUND:C06689 "KEGG COMPOUND" xref: KEGG COMPOUND:1404-90-6 "CAS Registry Number" relationship: has_role CHEBI:22582 is_a: CHEBI:24395 [Term] id: CHEBI:22907 name: bleomycin def: "A glycopeptide antibiotic produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2." [] is_a: CHEBI:23089 is_a: CHEBI:24395 [Term] id: CHEBI:28641 name: bleomycin B2 alt_id: CHEBI:22906 alt_id: CHEBI:3140 is_a: CHEBI:22907 [Term] id: CHEBI:3139 name: bleomycin A2 alt_id: CHEBI:357107 alt_id: CHEBI:653800 alt_id: CHEBI:41102 alt_id: CHEBI:165316 def: "A bleomycin that has formula C55H84N17O21S3." [] synonym: "N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide" RELATED [ChemIDplus:] synonym: "Bleomycin" RELATED [KEGG COMPOUND:] synonym: "Bleomycin A2" EXACT [KEGG COMPOUND:] synonym: "(betaR)-N(alpha)-{[6-amino-2-((1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl)-5-methylpyrimidin-4-yl]carbonyl}-beta-{2-O-[3-O-(aminocarbonyl)-alpha-D-mannopyranosyl]-alpha-L-gulopyranosyloxy}-N-[(1R,2S,3S)-5-({(1S,2R)-1-[({2-[4-({[3-(dimethylsulfonio)propyl]amino}carbonyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)carbonyl]-2-hydroxypropyl}amino)-3-hydroxy-4-methyl-5-oxopentan-2-yl]-L-histidinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bleomycin A2" EXACT [ChemIDplus:] synonym: "Bleomycin" RELATED [ChEMBL:] synonym: "BLEOMYCIN A2" EXACT [PDBeChem:] synonym: "bleomycin A2" EXACT [ChEMBL:] synonym: "C55H84N17O21S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYVAGSVQBOHSSS-UAPAGMARSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4379083 "Beilstein Registry Number" xref: Wikipedia:Bleomycin "Wikipedia" xref: KEGG COMPOUND:11056-06-7 "CAS Registry Number" xref: ChemIDplus:11116-31-7 "CAS Registry Number" xref: Gmelin:1667354 "Gmelin Registry Number" xref: ChEMBL:527010 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06854 "KEGG COMPOUND" xref: ChEMBL:12477361 "PubMed citation" xref: PDBeChem:BLM "PDBeChem" is_a: CHEBI:22907 [Term] id: CHEBI:17149 name: N-acetyl-beta-D-glycosaminyl glycopeptide alt_id: CHEBI:12447 alt_id: CHEBI:21595 alt_id: CHEBI:7181 def: "A glycopeptide having an N-acetyl-beta-D-glycosaminyl residue at the non-reducing end." [] synonym: "N-acetyl-beta-D-glycosaminyl-R" RELATED [UniProt:] synonym: "N-acetyl-beta-D-glycosaminyl glycopeptides" RELATED [ChEBI:] xref: ChEBI:C04502 "KEGG COMPOUND" is_a: CHEBI:24396 [Term] id: CHEBI:28347 name: alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptide alt_id: CHEBI:10235 alt_id: CHEBI:22378 is_a: CHEBI:17149 [Term] id: CHEBI:16979 name: beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptide alt_id: CHEBI:10391 alt_id: CHEBI:22790 alt_id: CHEBI:12365 is_a: CHEBI:17149 [Term] id: CHEBI:28514 name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine alt_id: CHEBI:7133 alt_id: CHEBI:21530 is_a: CHEBI:17149 [Term] id: CHEBI:27877 name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine alt_id: CHEBI:7134 alt_id: CHEBI:21531 is_a: CHEBI:17149 [Term] id: CHEBI:46763 name: tat-BP def: "A N-acetyl-beta-D-glycosaminyl glycopeptide that has formula C37H59N7O20." [] synonym: "N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine" RELATED [ChemIDplus:] synonym: "N-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoyl]-L-alanyl-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]carbamoyl}pentyl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H59N7O20" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:94102-64-4 "CAS Registry Number" is_a: CHEBI:17149 [Term] id: CHEBI:55424 name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2 alt_id: CHEBI:55420 def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage." [] synonym: "C39H66N8O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38?,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOINUXSTSJWDMM-HRQBXKDRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17149 [Term] id: CHEBI:55478 name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage." [] synonym: "C43H71N9O23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UURVLNBFAKAOHX-TYUFIZCKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17149 [Term] id: CHEBI:59315 name: N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the dipeptide L-alanyl-D-isoglutamine." [] synonym: "GMDP" RELATED [ChEBI:] synonym: "C27H45N5O16" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45N5O16/c1-9(24(42)32-13(23(28)41)5-6-16(37)38)29-25(43)10(2)45-22-18(31-12(4)36)26(44)46-15(8-34)21(22)48-27-17(30-11(3)35)20(40)19(39)14(7-33)47-27/h9-10,13-15,17-22,26-27,33-34,39-40,44H,5-8H2,1-4H3,(H2,28,41)(H,29,43)(H,30,35)(H,31,36)(H,32,42)(H,37,38)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIJXCSUPSNFXNE-QRZOAFCBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17005302 "PubMed citation" xref: Beilstein:5722258 "Beilstein Registry Number" is_a: CHEBI:17149 [Term] id: CHEBI:27194 name: undecaprenyldiphospho-N-acetylmuramoyl peptide synonym: "undecaprenyldiphospho-N-acetylmuramoyl peptides" RELATED [ChEBI:] is_a: CHEBI:24396 is_a: CHEBI:26186 [Term] id: CHEBI:28407 name: (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol alt_id: CHEBI:287 alt_id: CHEBI:18636 is_a: CHEBI:27194 [Term] id: CHEBI:10151 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]n is_a: CHEBI:28407 [Term] id: CHEBI:37790 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine]n alt_id: CHEBI:13524 alt_id: CHEBI:13523 alt_id: CHEBI:10152 is_a: CHEBI:28407 [Term] id: CHEBI:27523 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27195 alt_id: CHEBI:9865 is_a: CHEBI:27194 [Term] id: CHEBI:28267 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27196 alt_id: CHEBI:9866 is_a: CHEBI:27194 [Term] id: CHEBI:28760 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2-amino-6-(glycyl)5aminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:9867 alt_id: CHEBI:27197 is_a: CHEBI:27194 [Term] id: CHEBI:27536 name: undecaprenyldiphospho-N-acetyl-(N-acetyl-D-glucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:22688 alt_id: CHEBI:9868 alt_id: CHEBI:13871 alt_id: CHEBI:27198 is_a: CHEBI:27194 [Term] id: CHEBI:27745 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27199 alt_id: CHEBI:9869 is_a: CHEBI:27194 [Term] id: CHEBI:28138 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27200 alt_id: CHEBI:9870 def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4." [] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C95H156N8O28P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXJNZXDFVLDLEI-DYDCPVFNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05898 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:61388 is_a: CHEBI:27194 [Term] id: CHEBI:27457 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27201 alt_id: CHEBI:9871 def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-pentaglycyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-pentaglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C104H172N14O30P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXIOLGPNCLFPPI-SUNKJSOLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" xref: KEGG COMPOUND:C05895 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:62236 is_a: CHEBI:27194 [Term] id: CHEBI:27811 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27202 alt_id: CHEBI:9872 def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C94H157N9O25P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CALJPWOWZPDIQK-PRHZHQPTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:62233 is_a: CHEBI:27194 [Term] id: CHEBI:27692 name: lipid II alt_id: CHEBI:63162 alt_id: CHEBI:9873 alt_id: CHEBI:13343 alt_id: CHEBI:27203 def: "An undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [ChEBI:] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C94H156N8O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULXTYUPMJXVUHQ-OVTFQNCVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9039417 "Beilstein Registry Number" xref: SUBMITTER:16531990 "PubMed citation" xref: SUBMITTER:11716719 "PubMed citation" xref: KEGG COMPOUND:C05893 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60033 is_a: CHEBI:27194 [Term] id: CHEBI:28274 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9874 alt_id: CHEBI:21616 alt_id: CHEBI:27204 is_a: CHEBI:27194 [Term] id: CHEBI:28214 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:9875 alt_id: CHEBI:27205 is_a: CHEBI:27194 [Term] id: CHEBI:37738 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13387 alt_id: CHEBI:27206 alt_id: CHEBI:28916 alt_id: CHEBI:13386 alt_id: CHEBI:7026 def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol" RELATED [KEGG COMPOUND:] synonym: "C86H143N7O21P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SULOOAFLXMQJSF-OGDYFQGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10552 "KEGG GLYCAN" xref: Beilstein:9039256 "Beilstein Registry Number" xref: KEGG COMPOUND:C04851 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60032 is_a: CHEBI:27194 [Term] id: CHEBI:61543 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine." [] synonym: "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "C87H143N7O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNWZQTONLRRPST-KLDRQJOASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27194 relationship: is_conjugate_acid_of CHEBI:61387 [Term] id: CHEBI:62231 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-triglycyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)3-D-Ala-D-Ala" RELATED [KEGG COMPOUND:] synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-triglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:] synonym: "C100H166N12O28P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHRUXPZJMOQNMD-JUFGKSSKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15228543 "PubMed citation" xref: KEGG COMPOUND:C17542 "KEGG COMPOUND" is_a: CHEBI:27194 relationship: is_conjugate_acid_of CHEBI:62235 [Term] id: CHEBI:62232 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-glycyl-L-lysyl-D-alanyl-D-alanine." [] synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala" RELATED [KEGG COMPOUND:] synonym: "C96H160N10O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKYTGCICDTHCU-OQUIGZRYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17541 "KEGG COMPOUND" xref: CiteXplore:15228543 "PubMed citation" is_a: CHEBI:27194 relationship: is_conjugate_acid_of CHEBI:62234 [Term] id: CHEBI:59414 name: muramyl dipeptide alt_id: CHEBI:378548 def: "Muramyl dipeptide is a peptidoglycan constituent of both Gram positive and Gram negative bacteria. It is composed of N-acetylmuramic acid linked by its lactic acid moiety to the N-terminus of the dipeptide L-alanyl-D-isoglutamine." [] synonym: "N-acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [ChEBI:] synonym: "MurNAc-L-Ala-gamma-D-Glu" RELATED [ChEBI:] synonym: "MDP" RELATED [SUBMITTER:] synonym: "Acetylmuramyl-alanyl-isoglutamine" RELATED [ChemIDplus:] synonym: "Acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [SUBMITTER:] synonym: "N2-(N-(N-Acetylmuramoyl)-L-alanyl)-D-alpha-glutamine" RELATED [ChemIDplus:] synonym: "C19H32N4O11" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOQXXWZTUDTEL-ZUYCGGNHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53678-77-6 "CAS Registry Number" xref: Patent:DE2450355 "Patent" xref: Patent:US4235771 "Patent" xref: Beilstein:5323915 "Beilstein Registry Number" is_a: CHEBI:24396 relationship: has_role CHEBI:50847 [Term] id: CHEBI:62385 name: CII259-273 def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly-Ile-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr" RELATED [ChEBI:] synonym: "glycyl-L-isoleucyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "GlyIleAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GIAGFK(GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "C70H112N18O28" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H112N18O28/c1-5-34(2)55(86-48(92)28-73)68(112)79-35(3)60(104)75-29-51(95)82-44(26-37-12-7-6-8-13-37)66(110)84-40(17-16-38(27-72)115-70-59(103)58(102)57(101)46(33-89)116-70)62(106)77-31-49(93)80-42(19-22-53(97)98)64(108)83-41(18-21-47(74)91)63(107)78-32-52(96)88-25-11-15-45(88)67(111)85-39(14-9-10-24-71)61(105)76-30-50(94)81-43(20-23-54(99)100)65(109)87-56(36(4)90)69(113)114/h6-8,12-13,34-36,38-46,55-59,70,89-90,101-103H,5,9-11,14-33,71-73H2,1-4H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,112)(H,80,93)(H,81,94)(H,82,95)(H,83,108)(H,84,110)(H,85,111)(H,86,92)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHJYKJGDCZJYGX-ZOHMYHBWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17944452 "PubMed citation" xref: CiteXplore:21423632 "PubMed citation" xref: Reaxys:11288136 "Reaxys Registry Number" is_a: CHEBI:24396 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62386 name: Gly-Ile-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GlyIleAlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GIAGF(4-F)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-L-isoleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H111FN18O28" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H111FN18O28/c1-5-33(2)55(87-48(93)27-74)68(113)80-34(3)60(105)76-28-51(96)83-44(25-36-11-13-37(71)14-12-36)66(111)85-40(16-15-38(26-73)116-70-59(104)58(103)57(102)46(32-90)117-70)62(107)78-30-49(94)81-42(18-21-53(98)99)64(109)84-41(17-20-47(75)92)63(108)79-31-52(97)89-24-8-10-45(89)67(112)86-39(9-6-7-23-72)61(106)77-29-50(95)82-43(19-22-54(100)101)65(110)88-56(35(4)91)69(114)115/h11-14,33-35,38-46,55-59,70,90-91,102-104H,5-10,15-32,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,113)(H,81,94)(H,82,95)(H,83,96)(H,84,109)(H,85,111)(H,86,112)(H,87,93)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGSJYJGNIFYLPC-YLJSEPPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62387 name: Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GlyIleAlaGlyPheTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GIAGFYK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-L-isoleucyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H112N18O29" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H112N18O29/c1-5-33(2)55(86-48(93)27-73)68(113)79-34(3)60(105)75-28-51(96)82-44(25-36-11-13-37(91)14-12-36)66(111)84-40(16-15-38(26-72)116-70-59(104)58(103)57(102)46(32-89)117-70)62(107)77-30-49(94)80-42(18-21-53(98)99)64(109)83-41(17-20-47(74)92)63(108)78-31-52(97)88-24-8-10-45(88)67(112)85-39(9-6-7-23-71)61(106)76-29-50(95)81-43(19-22-54(100)101)65(110)87-56(35(4)90)69(114)115/h11-14,33-35,38-46,55-59,70,89-91,102-104H,5-10,15-32,71-73H2,1-4H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,113)(H,80,94)(H,81,95)(H,82,96)(H,83,109)(H,84,111)(H,85,112)(H,86,93)(H,87,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STUNLGRGTUFWPQ-YLJSEPPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62388 name: Gly-Ile-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GIAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "GlyIleAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-L-isoleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H109N19O28S" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H109N19O28S/c1-5-31(2)52(84-45(90)23-70)65(110)77-32(3)57(102)72-24-48(93)80-41(21-34-29-115-30-76-34)63(108)82-37(12-11-35(22-69)113-67-56(101)55(100)54(99)43(28-87)114-67)59(104)74-26-46(91)78-39(14-17-50(95)96)61(106)81-38(13-16-44(71)89)60(105)75-27-49(94)86-20-8-10-42(86)64(109)83-36(9-6-7-19-68)58(103)73-25-47(92)79-40(15-18-51(97)98)62(107)85-53(33(4)88)66(111)112/h29-33,35-43,52-56,67,87-88,99-101H,5-28,68-70H2,1-4H3,(H2,71,89)(H,72,102)(H,73,103)(H,74,104)(H,75,105)(H,77,110)(H,78,91)(H,79,92)(H,80,93)(H,81,106)(H,82,108)(H,83,109)(H,84,90)(H,85,107)(H,95,96)(H,97,98)(H,111,112)/t31-,32-,33+,35+,36-,37-,38-,39-,40-,41-,42-,43+,52-,53-,54-,55-,56+,67+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRSBQQRQXZCQFH-CWLNCWHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62389 name: Gly-Hle-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Hle)AlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "G(Hle)AGF(4-F)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C71H113FN18O28" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H113FN18O28/c1-34(2)10-16-43(82-50(94)28-75)65(110)81-35(3)61(106)77-29-53(97)85-46(26-37-11-13-38(72)14-12-37)68(113)87-41(17-15-39(27-74)117-71-60(105)59(104)58(103)48(33-91)118-71)63(108)79-31-51(95)83-44(19-22-55(99)100)66(111)86-42(18-21-49(76)93)64(109)80-32-54(98)90-25-7-9-47(90)69(114)88-40(8-5-6-24-73)62(107)78-30-52(96)84-45(20-23-56(101)102)67(112)89-57(36(4)92)70(115)116/h11-14,34-36,39-48,57-60,71,91-92,103-105H,5-10,15-33,73-75H2,1-4H3,(H2,76,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,111)(H,87,113)(H,88,114)(H,89,112)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCVRNYZAAUILA-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62390 name: Gly-Hle-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-cyclohexyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "Gly(Hle)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "G(Hle)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "C71H120N18O28" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H120N18O28/c1-35(2)15-17-43(81-50(93)29-74)65(109)80-36(3)61(105)76-30-53(96)84-46(27-38-11-6-5-7-12-38)68(112)86-41(18-16-39(28-73)116-71-60(104)59(103)58(102)48(34-90)117-71)63(107)78-32-51(94)82-44(20-23-55(98)99)66(110)85-42(19-22-49(75)92)64(108)79-33-54(97)89-26-10-14-47(89)69(113)87-40(13-8-9-25-72)62(106)77-31-52(95)83-45(21-24-56(100)101)67(111)88-57(37(4)91)70(114)115/h35-48,57-60,71,90-91,102-104H,5-34,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,110)(H,86,112)(H,87,113)(H,88,111)(H,98,99)(H,100,101)(H,114,115)/t36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPEWJJWFNFAUOK-HRQXZKKPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62391 name: Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "G(Hle)AGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "Gly(Hle)AlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H111N19O28S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNXPCANNWHRMPB-HZLMLZQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62392 name: Gly-Cpa-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GA(Cy)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "Gly(Cpa)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "C71H112N18O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H112N18O28/c1-34-8-6-9-38(24-34)26-46(84-53(96)29-76-61(105)35(2)80-67(111)45(25-37-12-13-37)83-50(93)28-74)68(112)86-41(15-14-39(27-73)116-71-60(104)59(103)58(102)48(33-90)117-71)63(107)78-31-51(94)81-43(17-20-55(98)99)65(109)85-42(16-19-49(75)92)64(108)79-32-54(97)89-23-7-11-47(89)69(113)87-40(10-4-5-22-72)62(106)77-30-52(95)82-44(18-21-56(100)101)66(110)88-57(36(3)91)70(114)115/h6,8-9,24,35-37,39-48,57-60,71,90-91,102-104H,4-5,7,10-23,25-33,72-74H2,1-3H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDDYOMKJENRGHU-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62393 name: Gly-Cpa-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Cpa)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GA(Cy)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-cyclopropyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H116N18O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H116N18O28/c1-34(79-66(110)44(26-37-13-14-37)82-49(92)28-73)60(104)75-29-52(95)83-45(25-36-9-4-3-5-10-36)67(111)85-40(16-15-38(27-72)115-70-59(103)58(102)57(101)47(33-89)116-70)62(106)77-31-50(93)80-42(18-21-54(97)98)64(108)84-41(17-20-48(74)91)63(107)78-32-53(96)88-24-8-12-46(88)68(112)86-39(11-6-7-23-71)61(105)76-30-51(94)81-43(19-22-55(99)100)65(109)87-56(35(2)90)69(113)114/h34-47,56-59,70,89-90,101-103H,3-33,71-73H2,1-2H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSQCJPODNHKMKK-SOGKGEDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62394 name: Gly-Cpa-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Cpa)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GA(Cy)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H109N19O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H109N19O28/c1-33(79-65(110)43(24-35-8-9-35)82-48(92)27-72)59(104)75-28-51(95)83-44(25-36-18-21-74-22-19-36)66(111)85-39(11-10-37(26-71)115-69-58(103)57(102)56(101)46(32-89)116-69)61(106)77-30-49(93)80-41(13-16-53(97)98)63(108)84-40(12-15-47(73)91)62(107)78-31-52(96)88-23-5-7-45(88)67(112)86-38(6-3-4-20-70)60(105)76-29-50(94)81-42(14-17-54(99)100)64(109)87-55(34(2)90)68(113)114/h18-19,21-22,33-35,37-46,55-58,69,89-90,101-103H,3-17,20,23-32,70-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCERIDRADBCUSQ-ADOCRPHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62395 name: Gly-Chg-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Chg)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "G(Chg)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C73H116N18O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H116N18O28/c1-36-11-9-12-39(27-36)28-47(85-54(98)31-78-63(107)37(2)82-71(115)59(89-51(95)30-76)40-13-5-4-6-14-40)69(113)87-43(18-17-41(29-75)118-73-62(106)61(105)60(104)49(35-92)119-73)65(109)80-33-52(96)83-45(20-23-56(100)101)67(111)86-44(19-22-50(77)94)66(110)81-34-55(99)91-26-10-16-48(91)70(114)88-42(15-7-8-25-74)64(108)79-32-53(97)84-46(21-24-57(102)103)68(112)90-58(38(3)93)72(116)117/h9,11-12,27,37-38,40-49,58-62,73,92-93,104-106H,4-8,10,13-26,28-35,74-76H2,1-3H3,(H2,77,94)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,115)(H,83,96)(H,84,97)(H,85,98)(H,86,111)(H,87,113)(H,88,114)(H,89,95)(H,90,112)(H,100,101)(H,102,103)(H,116,117)/t37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,49+,58-,59-,60-,61-,62+,73+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUKQELNMEILBML-AXGNATMESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62396 name: Gly-Chg-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Chg)AlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "G(Chg)AGYK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H114N18O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H114N18O29/c1-35(81-70(115)58(88-50(95)29-75)38-9-4-3-5-10-38)62(107)77-30-53(98)84-46(27-37-13-15-39(93)16-14-37)68(113)86-42(18-17-40(28-74)118-72-61(106)60(105)59(104)48(34-91)119-72)64(109)79-32-51(96)82-44(20-23-55(100)101)66(111)85-43(19-22-49(76)94)65(110)80-33-54(99)90-26-8-12-47(90)69(114)87-41(11-6-7-25-73)63(108)78-31-52(97)83-45(21-24-56(102)103)67(112)89-57(36(2)92)71(116)117/h13-16,35-36,38,40-48,57-61,72,91-93,104-106H,3-12,17-34,73-75H2,1-2H3,(H2,76,94)(H,77,107)(H,78,108)(H,79,109)(H,80,110)(H,81,115)(H,82,96)(H,83,97)(H,84,98)(H,85,111)(H,86,113)(H,87,114)(H,88,95)(H,89,112)(H,100,101)(H,102,103)(H,116,117)/t35-,36+,40+,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60-,61+,72+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIMNPIWZIZPZHN-NAVAQTHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62397 name: Gly-Chg-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "Gly(Chg)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "G(Chg)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C71H113N19O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H113N19O28/c1-35(81-69(114)57(88-49(94)29-74)38-9-4-3-5-10-38)61(106)77-30-52(97)84-45(27-37-21-24-76-25-22-37)67(112)86-41(14-13-39(28-73)117-71-60(105)59(104)58(103)47(34-91)118-71)63(108)79-32-50(95)82-43(16-19-54(99)100)65(110)85-42(15-18-48(75)93)64(109)80-33-53(98)90-26-8-12-46(90)68(113)87-40(11-6-7-23-72)62(107)78-31-51(96)83-44(17-20-55(101)102)66(111)89-56(36(2)92)70(115)116/h21-22,24-25,35-36,38-47,56-60,71,91-92,103-105H,3-20,23,26-34,72-74H2,1-2H3,(H2,75,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,114)(H,82,95)(H,83,96)(H,84,97)(H,85,110)(H,86,112)(H,87,113)(H,88,94)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADTQLVPCUTXMDA-OPYRYJBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62398 name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GA(thiazol-4-yl)AGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "GlyAla(thiazol-4-yl)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H107N19O28S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H107N19O28S/c1-34(80-66(111)45(83-49(93)26-73)24-37-32-118-33-79-37)60(105)75-27-52(96)84-44(23-36-9-4-3-5-10-36)67(112)86-40(14-13-38(25-72)116-70-59(104)58(103)57(102)47(31-90)117-70)62(107)77-29-50(94)81-42(16-19-54(98)99)64(109)85-41(15-18-48(74)92)63(108)78-30-53(97)89-22-8-12-46(89)68(113)87-39(11-6-7-21-71)61(106)76-28-51(95)82-43(17-20-55(100)101)65(110)88-56(35(2)91)69(114)115/h3-5,9-10,32-35,38-47,56-59,70,90-91,102-104H,6-8,11-31,71-73H2,1-2H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPIOMZFCMPCRCW-SOGKGEDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62399 name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GA(thiazol-4-yl)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "GlyAla(thiazol-4-yl)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "C71H109N19O28S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H109N19O28S/c1-34-8-6-9-37(22-34)23-45(85-53(97)27-76-61(106)35(2)81-67(112)46(84-50(94)26-74)24-38-32-119-33-80-38)68(113)87-41(13-12-39(25-73)117-71-60(105)59(104)58(103)48(31-91)118-71)63(108)78-29-51(95)82-43(15-18-55(99)100)65(110)86-42(14-17-49(75)93)64(109)79-30-54(98)90-21-7-11-47(90)69(114)88-40(10-4-5-20-72)62(107)77-28-52(96)83-44(16-19-56(101)102)66(111)89-57(36(3)92)70(115)116/h6,8-9,22,32-33,35-36,39-48,57-60,71,91-92,103-105H,4-5,7,10-21,23-31,72-74H2,1-3H3,(H2,75,93)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,81,112)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,110)(H,87,113)(H,88,114)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZFVMHQYMNDRFD-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62400 name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GA(thiazol-4-yl)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "GlyAla(thiazol-4-yl)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H106N20O28S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H106N20O28S/c1-33(80-65(111)44(83-48(93)25-72)23-36-31-118-32-79-36)59(105)75-26-51(96)84-43(22-35-16-19-74-20-17-35)66(112)86-39(9-8-37(24-71)116-69-58(104)57(103)56(102)46(30-90)117-69)61(107)77-28-49(94)81-41(11-14-53(98)99)63(109)85-40(10-13-47(73)92)62(108)78-29-52(97)89-21-5-7-45(89)67(113)87-38(6-3-4-18-70)60(106)76-27-50(95)82-42(12-15-54(100)101)64(110)88-55(34(2)91)68(114)115/h16-17,19-20,31-34,37-46,55-58,69,90-91,102-104H,3-15,18,21-30,70-72H2,1-2H3,(H2,73,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEEYXAFTVNCEPE-ADOCRPHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62401 name: Gly-Gln-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GlyGlnAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "GQAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "glycyl-L-glutaminyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H106N20O29S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRACQSMEUCTLLC-NUQYLKCFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62402 name: Gly-Gln-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GQAGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "GlyGlnAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-L-glutaminyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H109N19O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H109N19O29/c1-33(79-63(109)40(16-20-47(74)92)80-48(93)27-72)59(105)75-28-51(96)83-43(25-35-9-4-3-5-10-35)66(112)85-38(14-13-36(26-71)116-69-58(104)57(103)56(102)45(32-89)117-69)61(107)77-30-49(94)81-41(17-21-53(98)99)64(110)84-39(15-19-46(73)91)62(108)78-31-52(97)88-24-8-12-44(88)67(113)86-37(11-6-7-23-70)60(106)76-29-50(95)82-42(18-22-54(100)101)65(111)87-55(34(2)90)68(114)115/h3-5,9-10,33-34,36-45,55-58,69,89-90,102-104H,6-8,11-32,70-72H2,1-2H3,(H2,73,91)(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,110)(H,85,112)(H,86,113)(H,87,111)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKBVZJJNBKXDMB-AJOWXWKBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62403 name: Gly-Gln-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "GQAGYK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "GlyGlnAlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "glycyl-L-glutaminyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H109N19O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H109N19O30/c1-32(79-63(110)40(15-19-47(74)93)80-48(94)26-72)59(106)75-27-51(97)83-43(24-34-8-10-35(91)11-9-34)66(113)85-38(13-12-36(25-71)117-69-58(105)57(104)56(103)45(31-89)118-69)61(108)77-29-49(95)81-41(16-20-53(99)100)64(111)84-39(14-18-46(73)92)62(109)78-30-52(98)88-23-5-7-44(88)67(114)86-37(6-3-4-22-70)60(107)76-28-50(96)82-42(17-21-54(101)102)65(112)87-55(33(2)90)68(115)116/h8-11,32-33,36-45,55-58,69,89-91,103-105H,3-7,12-31,70-72H2,1-2H3,(H2,73,92)(H2,74,93)(H,75,106)(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,111)(H,85,113)(H,86,114)(H,87,112)(H,99,100)(H,101,102)(H,115,116)/t32-,33+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJTJCVIJHCLBOR-LJOWCRJBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62404 name: Gly-Aic-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "G(Aic)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "Gly(Aic)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "C74H116N18O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H116N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h6-7,13-14,37-39,42-50,59-62,72,93-94,105-107H,3-5,8-12,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTWHGRVTLAMSDR-PIBLHNSSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:62405 name: Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." [] synonym: "G(Aic)AGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:] synonym: "Gly(Aic)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "C74H110N18O28" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H110N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h3-7,11-14,37-38,42-50,59-62,72,93-94,105-107H,8-10,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVVWTUDWWWQRI-PIBLHNSSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21423632 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63126 name: IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus." [] synonym: "IlePsi[(E)-CH=CH]AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "(2R,3E,5S,6S)-5-amino-2,6-dimethyloct-3-enoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)\\C=C\\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,16,18,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-15,17,19-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/b18-16+/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHZCLQJFCQPYGD-YMSBAEHCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63128 name: IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus." [] synonym: "IlePsi(CH2CH2)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "(2R,5R,6S)-5-amino-2,6-dimethyloctanoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJXCGTDBFQFAQU-RWMZETHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63129 name: Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus." [] synonym: "L-isoleucyl-(3E,5S)-5-aminohex-3-enoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "IleAlaPsi[(E)-CH=CH]GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\\C=C\\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/b13-11+/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMMKEXBXNXNTGB-TYSZSTTISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63130 name: Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus." [] synonym: "IleAlaPsi(CH2CH2)GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "L-isoleucyl-(5S)-5-aminohexanoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,14-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-13,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHWMUGDNUJQMMY-TXRDLVKXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63132 name: Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus." [] synonym: "IleAlaGlyPsi[(E)-CH=CH]PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpent-3-enoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\\C=C\\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVSYSLEONWENB-YKSBKMEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63133 name: Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr def: "A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus." [] synonym: "IleAlaGlyPsi(CH2CH2)PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:] synonym: "L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpentanoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,13-14,35-37,39-47,54-58,69,86-87,96-98H,5,9-12,15-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBEVBJGOYOHSOZ-LSNRHRGISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21766871 "PubMed citation" is_a: CHEBI:24396 [Term] id: CHEBI:63777 name: 6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester def: "A glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide." [] synonym: "L4-MDP-ONB" RELATED [ChEBI:] synonym: "C32H45N5O14" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H45N5O14/c1-5-6-20(39)48-12-19-25(41)26(24(32(47)50-19)35-15(4)38)49-14(3)29(44)34-13(2)28(43)36-18(27(33)42)9-10-21(40)51-37-30(45)22-16-7-8-17(11-16)23(22)31(37)46/h7-8,13-14,16-19,22-26,32,41,47H,5-6,9-12H2,1-4H3,(H2,33,42)(H,34,44)(H,35,38)(H,36,43)/t13-,14+,16?,17?,18+,19+,22?,23?,24+,25+,26+,32?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFOURAYJBXAUOE-FWPVCLMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2933141 "PubMed citation" is_a: CHEBI:24396 relationship: has_role CHEBI:59174 [Term] id: CHEBI:25676 name: oligopeptide def: "Any molecule that contains a small number (usually 2 to 10) amino-acid residues connected by peptide linkages." [] synonym: "Oligopeptid" RELATED [ChEBI:] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC:] synonym: "oligopeptido" RELATED [ChEBI:] is_a: CHEBI:16670 [Term] id: CHEBI:21343 name: L-isoglutamyl-polyglycine is_a: CHEBI:25676 [Term] id: CHEBI:48030 name: tetrapeptide alt_id: CHEBI:9500 alt_id: CHEBI:26931 def: "Any molecule that contains four amino-acid residues connected by peptide linkages." [] synonym: "tetrapeptides" RELATED [ChEBI:] synonym: "Tetrapeptide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01960 "KEGG COMPOUND" is_a: CHEBI:25676 [Term] id: CHEBI:43865 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid is_a: CHEBI:38670 is_a: CHEBI:48030 [Term] id: CHEBI:52770 name: succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin def: "A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal." [] synonym: "Suc-leu-leu-val-tyr-7-amino-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "Suc-leu-leu-val-tyr-mca" RELATED [ChemIDplus:] synonym: "4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "Suc-Leu-Leu-Val-Tyr-AMC" RELATED [SUBMITTER:] synonym: "Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide" RELATED [ChemIDplus:] synonym: "Suc-LLVY-mca" RELATED [ChemIDplus:] synonym: "N-(3-carboxypropanoyl)-L-leucyl-L-leucyl-L-valyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-leu-leu-val-tyr-7-amido-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "S6510_sigma" RELATED [SUBMITTER:] synonym: "Suc-LLVY-AMC" RELATED [SUBMITTER:] synonym: "C40H53N5O10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVFAEQZFLBGVRM-MSMWPWNWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6887904 "Beilstein Registry Number" xref: ChemIDplus:94367-21-2 "CAS Registry Number" is_a: CHEBI:48030 is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:59385 name: Ac-Asp-Glu-Val-Asp-H def: "A tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7." [] synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-valinamide" RELATED [IUPAC:] synonym: "Ac-DEVD-CHO" RELATED [ChEBI:] synonym: "C20H30N4O11" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMBVAPCONCILTL-MRHIQRDNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:151210 "ChEMBL COMPOUND" is_a: CHEBI:48030 relationship: has_role CHEBI:37670 [Term] id: CHEBI:60965 name: Ac-Cha-Arg-Tic-Met-NH2 def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Met-NH2 residues coupled in sequence." [] synonym: "Ac-(Cha)R(Tic)M-NH2" RELATED [ChEBI:] synonym: "(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AcChaArgTicMetNH2" RELATED [ChEBI:] synonym: "C32H50N8O5S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50N8O5S/c1-20(41)37-26(17-21-9-4-3-5-10-21)29(43)39-25(13-8-15-36-32(34)35)31(45)40-19-23-12-7-6-11-22(23)18-27(40)30(44)38-24(28(33)42)14-16-46-2/h6-7,11-12,21,24-27H,3-5,8-10,13-19H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/t24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDTJFSUTITZPPI-FWEHEUNISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60966 name: Ac-Cha-Gpg-Tic-Met-NH2 def: "A synthetic tetrapeptide comprising Ac-Cha, Cpg, Tic and Met-NH2 residues coupled in sequence." [] synonym: "AcChaGpgTicMetNH2" RELATED [ChEBI:] synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-(Cha)(Gpg)(Tic)M-NH2" RELATED [ChEBI:] synonym: "C34H52N8O5S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H52N8O5S/c1-21(43)38-27(18-22-8-4-3-5-9-22)31(45)40-29(23-12-15-41(16-13-23)34(36)37)33(47)42-20-25-11-7-6-10-24(25)19-28(42)32(46)39-26(30(35)44)14-17-48-2/h6-7,10-11,22-23,26-29H,3-5,8-9,12-20H2,1-2H3,(H2,35,44)(H3,36,37)(H,38,43)(H,39,46)(H,40,45)/t26-,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRARGFURTNXRCG-DZUOILHNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60967 name: Ac-Cha-Arg-Disc-Met-NH2 def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Disc and Met-NH2 residues coupled in sequence." [] synonym: "AcChaArgDiscMetNH2" RELATED [ChEBI:] synonym: "(1S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-(Cha)R(Disc)M-NH2" RELATED [ChEBI:] synonym: "C31H48N8O5S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N8O5S/c1-19(40)36-25(17-20-9-4-3-5-10-20)28(42)38-24(13-8-15-35-31(33)34)30(44)39-18-21-11-6-7-12-22(21)26(39)29(43)37-23(27(32)41)14-16-45-2/h6-7,11-12,20,23-26H,3-5,8-10,13-18H2,1-2H3,(H2,32,41)(H,36,40)(H,37,43)(H,38,42)(H4,33,34,35)/t23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCSIGHLEKGDKEA-CQJMVLFOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60969 name: Ac-Cha-Gpg-Disc-Met-NH2 def: "A synthetic tetrapeptide comprising Ac-Cha, Cpg, Disc and Met-NH2 residues coupled in sequence." [] synonym: "Ac-(Cha)(Gpg)(Disc)M-NH2" RELATED [ChEBI:] synonym: "AcChaGpgDiscMetNH2" RELATED [ChEBI:] synonym: "(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H50N8O5S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H50N8O5S/c1-20(42)37-26(18-21-8-4-3-5-9-21)30(44)39-27(22-12-15-40(16-13-22)33(35)36)32(46)41-19-23-10-6-7-11-24(23)28(41)31(45)38-25(29(34)43)14-17-47-2/h6-7,10-11,21-22,25-28H,3-5,8-9,12-19H2,1-2H3,(H2,34,43)(H3,35,36)(H,37,42)(H,38,45)(H,39,44)/t25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOSQIRIQFJYIPS-LJWNLINESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60988 name: Ac-Cha-Arg-Tic-Nle-NHCH2CH2Ph def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Nle-NHCH2CH2Ph residues coupled in sequence." [] synonym: "Ac-(Ch)R(Tic)(Nle)-NHCH2CH2Ph" RELATED [ChEBI:] synonym: "AcChaArgTicNleNHCH2CH2Ph" RELATED [ChEBI:] synonym: "(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H60N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H60N8O5/c1-3-4-20-33(37(51)44-24-22-29-14-7-5-8-15-29)47-39(53)36-26-31-18-11-12-19-32(31)27-49(36)40(54)34(21-13-23-45-41(42)43)48-38(52)35(46-28(2)50)25-30-16-9-6-10-17-30/h5,7-8,11-12,14-15,18-19,30,33-36H,3-4,6,9-10,13,16-17,20-27H2,1-2H3,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/t33-,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCKXQCBAEIHTRK-ZYADHFCISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60992 name: Ac-Cha-Gpg-Tic-Nle-NHCH2CH2Ph def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2CH2Ph residues coupled in sequence." [] synonym: "Ac-(Ch)(Gpg)(Tic)(Nle)-NHCH2CH2Ph" RELATED [ChEBI:] synonym: "AcChaGpgTicNleNHCH2CH2Ph" RELATED [ChEBI:] synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H62N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H62N8O5/c1-3-4-19-35(39(53)46-23-20-30-13-7-5-8-14-30)48-41(55)37-27-33-17-11-12-18-34(33)28-51(37)42(56)38(32-21-24-50(25-22-32)43(44)45)49-40(54)36(47-29(2)52)26-31-15-9-6-10-16-31/h5,7-8,11-14,17-18,31-32,35-38H,3-4,6,9-10,15-16,19-28H2,1-2H3,(H3,44,45)(H,46,53)(H,47,52)(H,48,55)(H,49,54)/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWBPSISTOORCPE-ZQWQDMLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48030 [Term] id: CHEBI:60994 name: Ac-Cha-Gpg-Tic-Nle-NHCH2Ph def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2Ph residues coupled in sequence." [] synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-(benzylamino)-1-oxohexan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Cha-Gpg-Tic-Nle-NHBn" RELATED [ChEBI:] synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NHCH2Ph" RELATED [ChEBI:] synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NHBn" RELATED [ChEBI:] synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H60N8O5/c1-3-4-19-34(38(52)45-26-30-15-9-6-10-16-30)47-40(54)36-25-32-17-11-12-18-33(32)27-50(36)41(55)37(31-20-22-49(23-21-31)42(43)44)48-39(53)35(46-28(2)51)24-29-13-7-5-8-14-29/h6,9-12,15-18,29,31,34-37H,3-5,7-8,13-14,19-27H2,1-2H3,(H3,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJXRYBAVTCIODQ-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60995 name: Ac-Cha-Gpg-Tic-Nle-NMeBn def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NMeBn residues coupled in sequence." [] synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NMeBn" RELATED [ChEBI:] synonym: "C43H62N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H62N8O5/c1-4-5-20-35(41(55)49(3)27-31-16-10-7-11-17-31)47-40(54)37-26-33-18-12-13-19-34(33)28-51(37)42(56)38(32-21-23-50(24-22-32)43(44)45)48-39(53)36(46-29(2)52)25-30-14-8-6-9-15-30/h7,10-13,16-19,30,32,35-38H,4-6,8-9,14-15,20-28H2,1-3H3,(H3,44,45)(H,46,52)(H,47,54)(H,48,53)/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQKMBJGVJSYLFF-ZQWQDMLBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:60998 name: Ac-Cha-Gpg-Disc-Nle-NMeBn def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Disc and Nle-NMeBn residues coupled in sequence." [] synonym: "Ac-(Cha)(Gpg)(Disc)(Nle)-NMeBn" RELATED [ChEBI:] synonym: "(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAVZQWZJMOGIA-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:61626 name: L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine def: "A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, L-lysyl and D-alanine residues coupled in sequence." [] synonym: "L-Ala-gamma-D-Glu-L-Lys-D-Ala" RELATED [ChEBI:] synonym: "C17H31N5O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJIDMERGIYRDKC-WHOHXGKFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10309556 "Reaxys Registry Number" xref: CiteXplore:16377691 "PubMed citation" xref: CiteXplore:61706 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:62015 name: L-Ala-gamma-D-Glu-meso-Dap-D-Ala def: "A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence." [] synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala" RELATED [ChEBI:] synonym: "L-alanyl-N-[(2R,6S)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31N5O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9+,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFGFFQOPKZHQLZ-RNWYCLNJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15589905 "Reaxys Registry Number" is_a: CHEBI:48030 relationship: is_conjugate_acid_of CHEBI:61983 [Term] id: CHEBI:62367 name: Ac-Cha-Arg-MeAla-Haic-NHCH(CH2OH)2 def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, MeAla and Haic-NHCH(CH2OH)2 residues coupled in sequence." [] synonym: "Ac-(Cha)R(MeA)(Haic)-NHCH(CH2OH)2" RELATED [ChEBI:] synonym: "Ac(Cha)Arg(MeA)(Haic)NHCH(CH2OH)2" RELATED [ChEBI:] synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-{2-[(1,3-dihydroxypropan-2-yl)carbamoyl]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-5-yl}-N2()-methyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H57N9O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H57N9O8/c1-21(32(50)43-28-15-14-24-11-7-12-25-18-30(46(31(24)25)36(28)54)34(52)42-26(19-47)20-48)45(3)35(53)27(13-8-16-40-37(38)39)44-33(51)29(41-22(2)49)17-23-9-5-4-6-10-23/h7,11-12,21,23,26-30,47-48H,4-6,8-10,13-20H2,1-3H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H4,38,39,40)/t21-,27-,28?,29-,30?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBDNQPJJUHGLOQ-GSVSKUDUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10841792 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:62369 name: Ac-Cha-Gpg-Disc-Nle-N(Me)Bn def: "A synthetic tetrapeptide comprising Ac-Cha, Gpg, Disc and Nle-N(Me)Bn residues coupled in sequence." [] synonym: "(1S)-2-[(2S)-2-{[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino}-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-NN-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac(Cha)(Gpg)(Disc)Nle-N(Me)Bn" RELATED [ChEBI:] synonym: "Ac-Cha-Gpg-Disc-Nle-NMeBn" RELATED [ChEBI:] synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAVZQWZJMOGIA-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48030 [Term] id: CHEBI:63100 name: N(6)-[N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide def: "A tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups." [] synonym: "N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H74N12O10" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H74N12O10/c48-34(17-5-10-26-52-40(60)22-2-1-9-28-56-47(66)39-24-25-42(69-39)59(67)68)44(63)54-29-11-6-18-35(49)45(64)55-30-12-7-19-36(50)46(65)58-38(43(51)62)21-8-13-27-53-41(61)23-14-15-32-31-57-37-20-4-3-16-33(32)37/h3-4,16,20,24-25,31,34-36,38,57H,1-2,5-15,17-19,21-23,26-30,48-50H2,(H2,51,62)(H,52,60)(H,53,61)(H,54,63)(H,55,64)(H,56,66)(H,58,65)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPZWRGGWUNBLMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:48030 is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24828 [Term] id: CHEBI:63106 name: N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-\{3-[2-(2-\{[(1-\{[1-(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)piperidin-4-yl]carbonyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide def: "A tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus." [] synonym: "N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H114N12O22" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJPMASUUPDSMGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 is_a: CHEBI:48030 [Term] id: CHEBI:2624 name: amastatin def: "A tetrapeptide that has formula C21H38N4O8." [] synonym: "N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Leu[1psi,CHOHCONH]ValValAsp" RELATED [IUBMB:] synonym: "Amastatin" EXACT [KEGG COMPOUND:] synonym: "C21H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFAADIRHLBXJJS-ZAZJUGBXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:69400-55-1 "CAS Registry Number" xref: KEGG COMPOUND:67655-94-1 "CAS Registry Number" xref: ChEMBL:140562 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01552 "KEGG COMPOUND" is_a: CHEBI:48030 relationship: has_role CHEBI:37670 [Term] id: CHEBI:48545 name: pentapeptide def: "Any molecule that contains five amino-acid residues connected by peptide linkages." [] synonym: "pentapeptides" RELATED [ChEBI:] is_a: CHEBI:25676 [Term] id: CHEBI:43671 name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid is_a: CHEBI:37143 is_a: CHEBI:48545 is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:114248 name: pentaglycine def: "A pentapeptide comprised of five glycine residues." [] synonym: "Gly-Gly-Gly-Gly-Gly" RELATED [JCBN:] synonym: "N-(N-(N-(N-Glycylglycyl)glycyl)glycyl)glycine" RELATED [ChemIDplus:] synonym: "glycylglycylglycylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17N5O6" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=MXHCPCSDRGLRER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7093-67-6 "CAS Registry Number" xref: Beilstein:1716946 "Beilstein Registry Number" xref: ChemIDplus:7093-67-6 "CAS Registry Number" xref: CiteXplore:2473994 "PubMed citation" is_a: CHEBI:48545 [Term] id: CHEBI:60970 name: Ac-Cha-Arg-Tic-Met-betaPhPro-NH2 def: "A synthetic pentapeptide comprising Ac-Cha, Arg, Tic, Met and betaPhPro-NH2 residues coupled in sequence." [] synonym: "Ac-(Cha)R(Tic)M(betaPhPro)-NH2" RELATED [ChEBI:] synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H61N9O6S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H61N9O6S/c1-27(53)48-35(24-28-12-5-3-6-13-28)39(55)49-33(18-11-21-47-43(45)46)42(58)52-26-31-17-10-9-16-30(31)25-36(52)40(56)50-34(20-23-59-2)41(57)51-22-19-32(37(51)38(44)54)29-14-7-4-8-15-29/h4,7-10,14-17,28,32-37H,3,5-6,11-13,18-26H2,1-2H3,(H2,44,54)(H,48,53)(H,49,55)(H,50,56)(H4,45,46,47)/t32-,33+,34+,35+,36+,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPOFTEGYDVSUOZ-PSENWEFQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:48545 [Term] id: CHEBI:61881 name: N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine def: "A pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue." [] synonym: "N(6)-Hcy-Lys-Lys-Lys-Lys" RELATED [JCBN:] synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Hcy-tetraLys" RELATED [ChEBI:] synonym: "C28H57N9O6S" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H57N9O6S/c29-14-5-1-10-21(35-25(39)19(32)9-4-8-17-34-24(38)20(33)13-18-44)26(40)36-22(11-2-6-15-30)27(41)37-23(28(42)43)12-3-7-16-31/h19-23,44H,1-18,29-33H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t19-,20-,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJZRNMUKCBPWIN-VUBDRERZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:48545 [Term] id: CHEBI:63134 name: Gly-L-Ala-L-Ala-D-Ala-D-Ala def: "A pentapeptide theat consists of one glycyl, two L-alanyl and two D-alanyl residues coupled in sequence." [] synonym: "GAAaa" RELATED [ChEBI:] synonym: "glycyl-L-alanyl-L-alanyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25N5O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N5O6/c1-6(16-10(20)5-15)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)25/h6-9H,5,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)(H,24,25)/t6-,7-,8+,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFAHJBXSCMRXIA-RBXMUDONSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3929745 "PubMed citation" is_a: CHEBI:48545 [Term] id: CHEBI:47923 name: tripeptide alt_id: CHEBI:9742 alt_id: CHEBI:27138 def: "Any molecule that contains three amino-acid residues connected by peptide linkages." [] synonym: "Tripeptide" EXACT [KEGG COMPOUND:] synonym: "tripeptides" RELATED [ChEBI:] synonym: "C6H8N3O4R3" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00316 "KEGG COMPOUND" is_a: CHEBI:25676 [Term] id: CHEBI:40671 name: N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-\{(1S)-1-[2-(\{(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl\}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl\}-3-cyclohexyl-L-alaninamide is_a: CHEBI:47923 is_a: CHEBI:36943 is_a: CHEBI:38314 [Term] id: CHEBI:43532 name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:47923 [Term] id: CHEBI:41654 name: N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(\{[(1S)-1-carboxy-2-phenylethyl]carbamoyl\}amino)acetyl]-L-leucyl-L-phenylalanine is_a: CHEBI:47923 is_a: CHEBI:38338 [Term] id: CHEBI:47098 name: 2-[N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-N(5)-carbamoyl-L-ornithyl-L-valyl-N(5)-(diaminomethyl)-L-ornithyl]-1,3-thiazole is_a: CHEBI:47923 is_a: CHEBI:37141 is_a: CHEBI:38418 [Term] id: CHEBI:2423 name: acetylleucyl-leucyl-norleucinal def: "A tripeptide that has formula C20H37N3O4." [] synonym: "Acetylleucyl-leucyl-norleucinal" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylleucylleucylnorleucinal" RELATED [JCBN:] synonym: "C20H37N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11306 "KEGG COMPOUND" xref: ChEMBL:206170 "ChEMBL COMPOUND" xref: KEGG COMPOUND:110044-82-1 "CAS Registry Number" is_a: CHEBI:47923 [Term] id: CHEBI:52102 name: biotin-valyl-alanyl-aspartyl-fluoromethyl ketone def: "A cell permeable inhibitor for caspase proteases." [] synonym: "biotinyl-Val-Ala-Asp-CH2F" RELATED [ChEBI:] synonym: "biotinyl-VAD-FMK" RELATED [ChEBI:] synonym: "b-VAD-fmk" RELATED [SUBMITTER:] synonym: "biotin-VAD-FMK" RELATED [ChEBI:] synonym: "biotin-valyl-alanyl-aspartyl-fluoromethylketone" RELATED [ChEBI:] synonym: "N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36FN5O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NENCFBUASFVKCT-NYLVQANASA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:37670 is_a: CHEBI:47923 relationship: has_part CHEBI:22885 [Term] id: CHEBI:53490 name: N-formyl-L-methionyl-L-leucyl-L-phenylalanine def: "A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor." [] synonym: "N-Formyl-Met-Leu-Phe" RELATED [SUBMITTER:] synonym: "N-formyl-L-methionyl-L-leucyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "fMetLeuPhe" RELATED [SUBMITTER:] synonym: "fMLP" RELATED [SUBMITTER:] synonym: "N-Formyl-methionyl-leucyl-phenylalanine" RELATED [ChemIDplus:] synonym: "N-Formylmethionine leucyl-phenylalanine" RELATED [ChemIDplus:] synonym: "F-Met-leu-phe" RELATED [ChemIDplus:] synonym: "fMLF" RELATED [SUBMITTER:] synonym: "C21H31N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRQROPMIIGLWRP-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59880-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C11596 "KEGG COMPOUND" xref: Beilstein:2315783 "Beilstein Registry Number" xref: ChEMBL:101924 "ChEMBL COMPOUND" xref: Beilstein:8023425 "Beilstein Registry Number" xref: KEGG COMPOUND:59880-97-6 "CAS Registry Number" is_a: CHEBI:47923 [Term] id: CHEBI:388118 name: N-acetyl-L-tyrosylglycylglycine def: "A tripeptide consisting of AcTyrGlyGly." [] synonym: "N-acetyl-L-YGG" RELATED [ChEBI:] synonym: "N-acetyl-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid" RELATED [ChEMBL:] synonym: "AcTyrGlyGly" RELATED [JCBN:] synonym: "C15H19N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPSLITXOPCRIRO-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" xref: Beilstein:4563737 "Beilstein Registry Number" is_a: CHEBI:47923 [Term] id: CHEBI:58980 name: N-(2,4,6-trinitrophenyl)-betaAlaGlyGly def: "A tripeptide consisting of betaAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of beta-alanine." [] synonym: "N-(2,4,6-trinitrophenyl)-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14N6O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=GDKHLUDEBZXPQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 [Term] id: CHEBI:58981 name: N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly def: "A tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen." [] synonym: "N-(4-hydroxy-3-iodo-5-nitrophenylacetyl)-beta-alanylglycylglycine" RELATED [ChEBI:] synonym: "N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17IN4O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=PVVDIABOQGQVCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 [Term] id: CHEBI:59622 name: L-lysyl-D-alanyl-D-alanine def: "A linear tripeptide comprised of one L-lysine residue and two D-alanyl residues." [] synonym: "Lysyl-alanyl-alanine" RELATED [ChemIDplus:] synonym: "L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lys-D-Ala-D-Ala" RELATED [JCBN:] synonym: "C12H24N4O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZIJIFCXUCZHOL-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2288704 "Beilstein Registry Number" xref: CiteXplore:2473994 "PubMed citation" xref: ChemIDplus:33755-56-5 "CAS Registry Number" is_a: CHEBI:47923 [Term] id: CHEBI:60999 name: 3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine def: "A tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine." [] synonym: "3,5,3',5',3'',5''-hexaiodotrinitrotyrosine" RELATED [ChEBI:] synonym: "hexaiodotrinitrotyrosine" RELATED [ChEBI:] synonym: "3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',3'',5,5',5''-hexaiodotrinitrotyrosine" RELATED [ChEBI:] synonym: "C27H23I6N3O7" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H23I6N3O7/c28-13-1-10(2-14(29)22(13)37)7-19(34)25(40)35-20(8-11-3-15(30)23(38)16(31)4-11)26(41)36-21(27(42)43)9-12-5-17(32)24(39)18(33)6-12/h1-6,19-21,37-39H,7-9,34H2,(H,35,40)(H,36,41)(H,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=KGJFFRWAUJRENS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15206583 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:37142 [Term] id: CHEBI:61564 name: L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid def: "A tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence." [] synonym: "L-alanyl-N-[(1R,5S)-5-amino-1,5-dicarboxypentyl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ala-gamma-D-Glu-meso-Dap" RELATED [ChEBI:] synonym: "C15H26N4O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMNCPUGORYYCEM-AXTSPUMRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15589879 "Reaxys Registry Number" is_a: CHEBI:47923 relationship: is_conjugate_acid_of CHEBI:61401 [Term] id: CHEBI:61874 name: N(6)-(L-homocysteinyl)-L-lysyl-L-alanine def: "A tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." [] synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Hcy-LysAla" RELATED [ChEBI:] synonym: "N(epsilon)-Hcy-Lys-Ala" RELATED [ChEBI:] synonym: "C13H26N4O4S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H26N4O4S/c1-8(13(20)21)17-12(19)9(14)4-2-3-6-16-11(18)10(15)5-7-22/h8-10,22H,2-7,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAVAJALPZPZBJL-GUBZILKMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:47923 [Term] id: CHEBI:61877 name: N(6)-(L-homocysteinyl)-L-lysyl-L-leucine def: "A tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." [] synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Hcy-Lys-Leu" RELATED [ChEBI:] synonym: "Nepsilon-Hcy-LysLeu" RELATED [ChEBI:] synonym: "C16H32N4O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32N4O4S/c1-10(2)9-13(16(23)24)20-15(22)11(17)5-3-4-7-19-14(21)12(18)6-8-25/h10-13,25H,3-9,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DERCUCLGUUXYQF-AVGNSLFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:47923 [Term] id: CHEBI:61879 name: N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine def: "A branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine." [] synonym: "Val-(Nepsilon-Hcy-Lys)" RELATED [ChEBI:] synonym: "N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30N4O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJOBRMVNGZXURE-SRVKXCTJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:47923 [Term] id: CHEBI:63099 name: N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide def: "A tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups." [] synonym: "N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H62N10O9" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H62N10O9/c42-30(15-5-9-23-45-35(52)19-2-1-8-25-48-41(57)34-21-22-37(60-34)51(58)59)39(55)47-26-10-6-16-31(43)40(56)50-33(38(44)54)18-7-11-24-46-36(53)20-12-13-28-27-49-32-17-4-3-14-29(28)32/h3-4,14,17,21-22,27,30-31,33,49H,1-2,5-13,15-16,18-20,23-26,42-43H2,(H2,44,54)(H,45,52)(H,46,53)(H,47,55)(H,48,57)(H,50,56)" RELATED InChI [ChEBI:] synonym: "InChIKey=VEWSWWXKWLILPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:47923 is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24828 [Term] id: CHEBI:63102 name: N(2)-\{3-[2-(2-\{[(1-\{N-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]glycyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide def: "A tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine." [] synonym: "N(2)-{3-[2-(2-{[(1-{N-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]glycyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H74N10O15" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H74N10O15/c52-48(66)41(9-3-4-19-54-51(69)42-11-12-47(76-42)61(70)71)58-44(63)17-26-72-30-32-75-29-21-55-49(67)36-15-24-60(25-16-36)46(65)35-57-50(68)37-13-22-59(23-14-37)45(64)18-27-73-31-33-74-28-20-53-43(62)10-5-6-38-34-56-40-8-2-1-7-39(38)40/h1-2,7-8,11-12,34,36-37,41,56H,3-6,9-10,13-33,35H2,(H2,52,66)(H,53,62)(H,54,69)(H,55,67)(H,57,68)(H,58,63)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQOPVCVDSMSYEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 is_a: CHEBI:47923 [Term] id: CHEBI:63961 name: glycyl-glycyl-glycine def: "A tripeptide in which three glycine units are linked via peptide bonds in a linear sequence." [] synonym: "(Gly)3" RELATED [ChEBI:] synonym: "Diglycylglycine" RELATED [ChemIDplus:] synonym: "Gly-Gly-Gly" RELATED [ChEBI:] synonym: "GlyGlyGly" RELATED [ChEBI:] synonym: "glycylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "triglycine" RELATED [SUBMITTER:] synonym: "N-(N-Glycylglycyl)glycine" RELATED [ChemIDplus:] synonym: "GGG" RELATED [ChEBI:] synonym: "C6H11N3O4" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XKUKSGPZAADMRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GGG "PDBeChem" xref: Reaxys:1711130 "Reaxys Registry Number" xref: SUBMITTER:1711130 "Beilstein Registry Number" xref: NIST Chemistry WebBook:556-33-2 "CAS Registry Number" xref: ChemIDplus:556-33-2 "CAS Registry Number" xref: ChEMBL:185282 "ChEMBL COMPOUND" is_a: CHEBI:47923 [Term] id: CHEBI:26635 name: selenoglutathione is_a: CHEBI:26628 is_a: CHEBI:47923 [Term] id: CHEBI:24196 name: gamma-glutamylcysteinylglutamate is_a: CHEBI:47923 is_a: CHEBI:23509 [Term] id: CHEBI:35940 name: protirelin alt_id: CHEBI:9585 alt_id: CHEBI:8584 def: "A tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence." [] synonym: "TSH-releasing factor" RELATED [HMDB:] synonym: "TSH-releasing hormone" RELATED [HMDB:] synonym: "Thyrotropic-releasing factor" RELATED [ChemIDplus:] synonym: "Protirelin" EXACT [KEGG COMPOUND:] synonym: "L-Pyroglutamyl-L-histidyl-L-prolineamide" RELATED [ChemIDplus:] synonym: "5-oxo-L-prolyl-L-histidyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thyrotropin-releasing factor" RELATED [ChemIDplus:] synonym: "Thyrotropin releasing hormone" RELATED [KEGG COMPOUND:] synonym: "TRH" RELATED [KEGG COMPOUND:] synonym: "Thyrotropic releasing hormone" RELATED [ChemIDplus:] synonym: "C16H22N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNSAINXGIQZQOO-SRVKXCTJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14087521 "PubMed citation" xref: Wikipedia:Protirelin "Wikipedia" xref: KEGG DRUG:D00176 "KEGG DRUG" xref: Reaxys:903432 "Reaxys Registry Number" xref: CiteXplore:4985794 "PubMed citation" xref: HMDB:HMDB05763 "HMDB" xref: ChEMBL:500344 "ChEMBL COMPOUND" xref: Beilstein:903432 "Beilstein Registry Number" xref: ChemIDplus:24305-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C03958 "KEGG COMPOUND" xref: KEGG COMPOUND:24305-27-9 "CAS Registry Number" is_a: CHEBI:25905 is_a: CHEBI:47923 [Term] id: CHEBI:44906 name: 1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxyethyl]pyrrolidine-2-\{N-[1-(1-carbamoyl-2-methylpropylcarbamoyl)-2-methylbutyl]\}carboxamide is_a: CHEBI:46733 is_a: CHEBI:38295 is_a: CHEBI:47923 [Term] id: CHEBI:40384 name: N-(3-furoyl)-D-valyl-L-valyl-N-((1R,2Z)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-D-leucinamide is_a: CHEBI:47923 is_a: CHEBI:24129 is_a: CHEBI:38275 [Term] id: CHEBI:43193 name: N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N(1)-((1S)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide is_a: CHEBI:47923 is_a: CHEBI:38275 is_a: CHEBI:55373 [Term] id: CHEBI:39900 name: N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N(1)-((1R,2Z)-4-(benzyloxy)-4-oxo-1-\{[(3R)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide is_a: CHEBI:47923 is_a: CHEBI:38275 is_a: CHEBI:55373 [Term] id: CHEBI:44330 name: 2-(1-\{2-[4-(2-acetylaminopropionylamino)-4-carboxybutyrylamino]-6-aminohexanoylamino\}-2-oxoethyl)-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:47923 [Term] id: CHEBI:41424 name: 5-((3S)-3-[(4R)-4-acetylamino-4-carboxybutyrylamino]-3-\{(1R)-1-[(1R)-1-carboxyethylcarbamoyl]ethylcarbamoyl\}propyl)-2-(carboxyphenylacetylaminomethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:47923 [Term] id: CHEBI:47922 name: methyl 1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninate def: "A tripeptide that has formula C33H44N4O5." [] synonym: "methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "MV1" RELATED [ChEBI:] synonym: "C33H44N4O5" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPZYAHONNHULX-CJBSCAABSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47923 [Term] id: CHEBI:47924 name: N,N'-(hexane-1,6-diyl)bis(1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninamide) def: "A polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens." [] synonym: "N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "BV6" RELATED [ChEBI:] synonym: "C70H96N10O8" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPXJXGNXKOVBJV-YLOPQIBLSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:47922 is_a: CHEBI:51953 [Term] id: CHEBI:46761 name: dipeptide alt_id: CHEBI:4634 alt_id: CHEBI:23835 def: "Any molecule that contains two amino-acid residues connected by peptide linkages." [] synonym: "Dipeptid" RELATED [ChEBI:] synonym: "Dipeptide" EXACT [KEGG COMPOUND:] synonym: "dipeptides" RELATED [ChEBI:] synonym: "C4H6N2O3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00107 "KEGG COMPOUND" is_a: CHEBI:25676 [Term] id: CHEBI:17201 name: glycylglycine alt_id: CHEBI:14364 alt_id: CHEBI:24413 alt_id: CHEBI:5504 def: "A dipeptide that has formula C4H8N2O3." [] synonym: "Gly-Gly" RELATED [JCBN:] synonym: "[(aminoacetyl)amino]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "glycine dipeptide" RELATED [NIST Chemistry WebBook:] synonym: "Gly2" RELATED [ChemIDplus:] synonym: "glycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-glycylglycine" RELATED [NIST Chemistry WebBook:] synonym: "2-(aminoacetamido)acetic acid" RELATED [ChemIDplus:] synonym: "Glycylglycine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82735 "Gmelin Registry Number" xref: NIST Chemistry WebBook:556-50-3 "CAS Registry Number" xref: Beilstein:1765223 "Beilstein Registry Number" xref: ChEMBL:185345 "ChEMBL COMPOUND" xref: ChemIDplus:556-50-3 "CAS Registry Number" xref: KEGG COMPOUND:556-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C02037 "KEGG COMPOUND" is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:356445 [Term] id: CHEBI:17537 name: L-tyrosyl-L-arginine alt_id: CHEBI:13184 alt_id: CHEBI:21416 alt_id: CHEBI:6316 def: "A L-tyrosine derivative that has formula C15H23N5O4." [] synonym: "N(2)-L-tyrosyl-L-arginine" RELATED [ChemIDplus:] synonym: "Tyr-Arg" RELATED [JCBN:] synonym: "L-tyrosyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tyrosyl-L-arginine" EXACT [KEGG COMPOUND:] synonym: "Kyotorphin" RELATED [KEGG COMPOUND:] synonym: "C15H23N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2676962 "Beilstein Registry Number" xref: ChEMBL:266554 "ChEMBL COMPOUND" xref: ChemIDplus:70904-56-2 "CAS Registry Number" xref: KEGG COMPOUND:70904-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C02993 "KEGG COMPOUND" is_a: CHEBI:46761 is_a: CHEBI:27177 relationship: is_conjugate_base_of CHEBI:58184 [Term] id: CHEBI:16576 name: D-alanyl-D-alanine alt_id: CHEBI:13749 alt_id: CHEBI:12900 alt_id: CHEBI:20894 alt_id: CHEBI:4088 def: "A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen." [] synonym: "H-D-Ala-D-Ala-OH" RELATED [ChEBI:] synonym: "D-Ala-D-Ala" RELATED [JCBN:] synonym: "(D-Ala)2" RELATED [ChEBI:] synonym: "D-Alanyl-D-alanine" EXACT [KEGG COMPOUND:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724814 "Beilstein Registry Number" xref: CiteXplore:61706 "PubMed citation" xref: Reaxys:1724814 "Reaxys Registry Number" xref: ChEMBL:175324 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00993 "KEGG COMPOUND" xref: KEGG COMPOUND:923-16-0 "CAS Registry Number" is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:57822 [Term] id: CHEBI:18323 name: anserine alt_id: CHEBI:10349 alt_id: CHEBI:22828 alt_id: CHEBI:13836 def: "A beta-alanine derivative that has formula C10H16N4O3." [] synonym: "beta-alanyl-3-methyl-L-histidine" RELATED [IUPAC:] synonym: "N(alpha)-(beta-alanyl)-N(pros)-methylhistidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Anserine" EXACT [KEGG COMPOUND:] synonym: "beta-Alanyl-N(pai)-methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:566276 "ChEMBL COMPOUND" xref: Beilstein:89932 "Beilstein Registry Number" xref: KEGG COMPOUND:C01262 "KEGG COMPOUND" xref: KEGG COMPOUND:584-85-0 "CAS Registry Number" xref: ChemIDplus:584-85-0 "CAS Registry Number" is_a: CHEBI:22823 is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:58445 [Term] id: CHEBI:27749 name: beta-alanyl-L-lysine alt_id: CHEBI:10348 alt_id: CHEBI:22827 def: "A dipeptide that has formula C9H19N3O3." [] synonym: "betaAla-Lys" RELATED [JCBN:] synonym: "beta-alanyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanyl-L-lysine" EXACT [KEGG COMPOUND:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "C9H19N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLDCWKCPEXNWJH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05341 "KEGG COMPOUND" xref: Beilstein:6291173 "Beilstein Registry Number" is_a: CHEBI:46761 [Term] id: CHEBI:28712 name: beta-alanyl-L-arginine alt_id: CHEBI:22826 alt_id: CHEBI:10347 def: "A dipeptide that has formula C9H19N5O3." [] synonym: "beta-alanyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "betaAla-Arg" RELATED [JCBN:] synonym: "(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "beta-Alanyl-L-arginine" EXACT [KEGG COMPOUND:] synonym: "C9H19N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRGFJGVZXSSTP-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05340 "KEGG COMPOUND" is_a: CHEBI:46761 [Term] id: CHEBI:39488 name: JMV 390-1 def: "A dipeptide that has formula C23H35N3O6." [] synonym: "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE" RELATED [PDBeChem:] synonym: "N-(3-((Hydroxyamino)carbonyl)-2-benzyl-1-oxoprolyl)-L-isoleucine-L-leucine" RELATED [ChemIDplus:] synonym: "C23H35N3O6" RELATED FORMULA [ChemIDplus:] synonym: "CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZOULASPWUGJJ-PHXBYCTMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148473-36-3 "CAS Registry Number" xref: PDBeChem:002 "PDBeChem" is_a: CHEBI:46761 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:37670 [Term] id: CHEBI:42265 name: epoxomicin is_a: CHEBI:46761 is_a: CHEBI:38785 [Term] id: CHEBI:43638 name: N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-\{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl\}-L-alaninamide is_a: CHEBI:38038 is_a: CHEBI:46761 is_a: CHEBI:38785 is_a: CHEBI:38418 [Term] id: CHEBI:43510 name: N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide is_a: CHEBI:46761 is_a: CHEBI:48891 is_a: CHEBI:37716 [Term] id: CHEBI:39559 name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide is_a: CHEBI:37947 is_a: CHEBI:46761 [Term] id: CHEBI:39894 name: N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide is_a: CHEBI:35359 is_a: CHEBI:38418 is_a: CHEBI:46761 [Term] id: CHEBI:42455 name: N-benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide is_a: CHEBI:46761 is_a: CHEBI:48891 is_a: CHEBI:37716 [Term] id: CHEBI:42449 name: N-\{[4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)phenyl]acetyl\}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)-L-phenylalaninamide is_a: CHEBI:46761 is_a: CHEBI:37716 is_a: CHEBI:38418 [Term] id: CHEBI:50621 name: gamma-glutamylalanine def: "A dipeptide that has formula C8H14N2O5." [] synonym: "2-amino-5-[(1-carboxyethyl)amino]-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "gamma-glutamylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(NC(=O)CCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5747133 "Beilstein Registry Number" is_a: CHEBI:46761 [Term] id: CHEBI:50619 name: L-gamma-glutamyl-L-alanine def: "A gamma-glutamylalanine that has formula C8H14N2O5." [] synonym: "N-L-gamma-glutamyl-L-alanine" RELATED [ChemIDplus:] synonym: "gamma-Gln-Ala" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5875-41-2 "CAS Registry Number" xref: Beilstein:1728785 "Beilstein Registry Number" is_a: CHEBI:50621 [Term] id: CHEBI:16834 name: L-gamma-glutamyl-D-alanine alt_id: CHEBI:18582 alt_id: CHEBI:10569 alt_id: CHEBI:12399 def: "A gamma-glutamylalanine that has formula C8H14N2O5." [] synonym: "L-gamma-glutamyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-L-Glutamyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "C8H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728786 "Beilstein Registry Number" xref: KEGG COMPOUND:C03738 "KEGG COMPOUND" is_a: CHEBI:50621 relationship: is_conjugate_acid_of CHEBI:57915 [Term] id: CHEBI:4047 name: L-cysteinylglycine def: "A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group." [] synonym: "Cys-Gly" RELATED [KEGG COMPOUND:] synonym: "N-L-cysteinylglycine" RELATED [ChemIDplus:] synonym: "L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cysteinylglycine" RELATED [ChemIDplus:] synonym: "L-Cysteinylglycine" EXACT [KEGG COMPOUND:] synonym: "C5H10N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:417481 "ChEMBL COMPOUND" xref: KEGG COMPOUND:19246-18-5 "CAS Registry Number" xref: ChemIDplus:19246-18-5 "CAS Registry Number" xref: ChemIDplus:1724689 "Beilstein Registry Number" xref: KEGG COMPOUND:C01419 "KEGG COMPOUND" xref: Gmelin:83158 "Gmelin Registry Number" is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:61694 [Term] id: CHEBI:51223 name: 2-methylalanyl-D-tryptophan def: "A dipeptide that has formula C15H19N3O3." [] synonym: "2-methylalanyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "alpha-aminoisobutyryl-D-tryptophan" RELATED [ChEBI:] synonym: "C15H19N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVLLMGTHJMEF-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46761 [Term] id: CHEBI:2877 name: aspartame def: "A dipeptide that has formula C14H18N2O5." [] synonym: "aspartam" RELATED INN [WHO MedNet:] synonym: "3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester" RELATED [ChemIDplus:] synonym: "aspartamo" RELATED INN [WHO MedNet:] synonym: "methyl L-alpha-aspartyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartame" RELATED INN [UniProt:] synonym: "Aspartame" EXACT [KEGG COMPOUND:] synonym: "Aspartylphenylalanine methyl ester" RELATED [ChemIDplus:] synonym: "3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid" RELATED [ChemIDplus:] synonym: "L-Aspartyl-L-phenylalanine methyl ester" RELATED [ChemIDplus:] synonym: "aspartamum" RELATED INN [WHO MedNet:] synonym: "1-methyl N-L-alpha-aspartyl-L-phenylalanate" RELATED [ChemIDplus:] synonym: "Asp-phe-ome" RELATED [ChemIDplus:] synonym: "C14H18N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11045 "KEGG COMPOUND" xref: Beilstein:2223850 "Beilstein Registry Number" xref: ChEMBL:385694 "ChEMBL COMPOUND" xref: ChemIDplus:22839-47-0 "CAS Registry Number" xref: KEGG DRUG:D02381 "KEGG DRUG" xref: DrugBank:DB00168 "DrugBank" is_a: CHEBI:46761 relationship: has_role CHEBI:50505 [Term] id: CHEBI:433 name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine def: "A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage." [] synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine" RELATED [KEGG COMPOUND:] synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNRYWMBIOOXPID-MLHUMARHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01314 "KEGG COMPOUND" is_a: CHEBI:46761 relationship: has_part CHEBI:32434 [Term] id: CHEBI:28389 name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine alt_id: CHEBI:434 alt_id: CHEBI:18766 def: "A dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage." [] synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine" RELATED [KEGG COMPOUND:] synonym: "C15H18N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFPDMYFQTNXKKD-YVNMAJEFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01313 "KEGG COMPOUND" is_a: CHEBI:46761 relationship: has_part CHEBI:46738 [Term] id: CHEBI:55435 name: beta-L-aspartyl-L-arginine def: "A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group." [] synonym: "L-beta-aspartyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N5O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGCETFHYOEVAI-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2510818 "Beilstein Registry Number" is_a: CHEBI:46761 [Term] id: CHEBI:10099 name: N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide def: "The dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36)." [] synonym: "Z-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:] synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-L-leucine hydroxamic acid" RELATED [ChEBI:] synonym: "Z-L-Tyr-L-Leu-NHOH" RELATED [ChEBI:] synonym: "Cbz-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:] synonym: "C23H29N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHTVSIBHATTHP-PMACEKPBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02203 "KEGG COMPOUND" is_a: CHEBI:46761 relationship: has_role CHEBI:59107 [Term] id: CHEBI:31263 name: bentiromide def: "The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas." [] synonym: "PFD" RELATED [DrugBank:] synonym: "(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "benzoyltyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "PFT" RELATED [DrugBank:] synonym: "BT-PABA" RELATED [ChEBI:] synonym: "bentiromido" RELATED INN [ChemIDplus:] synonym: "4-(N-benzoyl-L-tyrosylamino)benzoic acid" RELATED [ChEBI:] synonym: "4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bentiromide" RELATED INN [ChemIDplus:] synonym: "bentiromidum" RELATED INN [ChemIDplus:] synonym: "(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid" RELATED [ChemIDplus:] synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoate" RELATED [ChemIDplus:] synonym: "BTPABA" RELATED [DrugBank:] synonym: "C23H20N2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPPTWHFVYKCNNK-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2910938 "Beilstein Registry Number" xref: Patent:DE2156835 "Patent" xref: Wikipedia:Bentiromide "Wikipedia" xref: KEGG DRUG:D01346 "KEGG DRUG" xref: KEGG DRUG:37106-97-1 "CAS Registry Number" xref: DrugBank:DB00522 "DrugBank" xref: ChEMBL:774319 "ChEMBL COMPOUND" xref: Patent:US3801562 "Patent" is_a: CHEBI:46761 relationship: has_role CHEBI:33295 [Term] id: CHEBI:47379 name: N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide alt_id: CHEBI:41933 alt_id: CHEBI:47378 alt_id: CHEBI:426911 def: "A subsituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase." [] synonym: "N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE" EXACT [PDBeChem:] synonym: "({4-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-2-carbamoyl-ethyl]-phenyl}-difluoro-methyl)-phosphonic acid" RELATED [ChEMBL:] synonym: "C21H24F2N3O6P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPMMESISHWWXNM-ROUUACIJSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DFM "PDBeChem" is_a: CHEBI:22475 is_a: CHEBI:46761 relationship: has_role CHEBI:35608 [Term] id: CHEBI:59621 name: L-lysyl-D-alanine def: "A dipeptide formed from L-lysyl and D-alanyl residues." [] synonym: "L-lysyl-D-alanine" EXACT [ChEBI:] synonym: "Lys-Ala" RELATED [JCBN:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOWRKBDDXQRHC-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2473994 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:4784 name: enalapril alt_id: CHEBI:116847 def: "A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration)." [] synonym: "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "enalapril" RELATED INN [ChemIDplus:] synonym: "enalaprila" RELATED INN [ChemIDplus:] synonym: "enalaprilum" RELATED INN [ChemIDplus:] synonym: "Enalapril" EXACT [KEGG COMPOUND:] synonym: "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline" RELATED [ChemIDplus:] synonym: "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester" RELATED [ChemIDplus:] synonym: "(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEMBL:] synonym: "ENALAPRIL" EXACT [ChEMBL:] synonym: "C20H28N2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:75847-73-3 "CAS Registry Number" xref: ChemIDplus:75847-73-3 "CAS Registry Number" xref: Beilstein:3657467 "Beilstein Registry Number" xref: Patent:US4374829 "Patent" xref: Wikipedia:Enalapril "Wikipedia" xref: KEGG COMPOUND:C06977 "KEGG COMPOUND" xref: KEGG DRUG:D07892 "KEGG DRUG" xref: Patent:EP12401 "Patent" xref: DrugBank:DB00584 "DrugBank" xref: ChEMBL:10669559 "PubMed citation" is_a: CHEBI:36244 relationship: has_role CHEBI:50266 is_a: CHEBI:46761 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35674 relationship: has_functional_parent CHEBI:4786 [Term] id: CHEBI:4786 name: enalaprilat (anhydrous) alt_id: CHEBI:123355 def: "Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate." [] synonym: "enalapril acid" RELATED [ChemIDplus:] synonym: "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "enalaprilate" RELATED [ChemIDplus:] synonym: "enalapril diacid" RELATED [ChemIDplus:] synonym: "enalaprilat" RELATED [ChemIDplus:] synonym: "enalaprilatum" RELATED [ChemIDplus:] synonym: "enalaprilat anhydrous" RELATED [ChemIDplus:] synonym: "C18H24N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZFZMUMEGBBDTC-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4374829 "Patent" xref: ChemIDplus:76420-72-9 "CAS Registry Number" xref: KEGG COMPOUND:76420-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C11720 "KEGG COMPOUND" xref: Beilstein:3656856 "Beilstein Registry Number" xref: Patent:EP12401 "Patent" xref: DrugBank:DB00584 "DrugBank" is_a: CHEBI:35692 is_a: CHEBI:46761 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35674 [Term] id: CHEBI:378068 name: L-tryptophan polyoxin C alt_id: CHEBI:707880 def: "Polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond." [] synonym: "1-[5'-(L-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil" RELATED [ChEBI:] synonym: "tryptophan polyoxin C" RELATED [ChemIDplus:] synonym: "1-{5'-[(L-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H23N5O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEENHJZQBUGHHA-YJFMJMPZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86632-67-9 "CAS Registry Number" xref: ChEMBL:6352943 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:60329 name: D-tryptophan polyoxin C def: "Polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond." [] synonym: "1-{5'-[(D-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[5'-(D-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil" RELATED [ChEBI:] synonym: "C21H23N5O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14+,15+,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEENHJZQBUGHHA-LAFZGECCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2939243 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:60467 name: D-alanyl-D-serine def: "A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen." [] synonym: "D-alanyl-D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ala-D-Ser" RELATED [ChEBI:] synonym: "C6H12N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C(=O)N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPWKGIFRRBGCJO-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11298782 "Beilstein Registry Number" is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:60390 [Term] id: CHEBI:60987 name: tyrosyltyrosine def: "A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen." [] synonym: "dityrosine" RELATED [ChEBI:] synonym: "tyrosyltyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQGKXUEKGKTKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2822973 "Reaxys Registry Number" is_a: CHEBI:46761 relationship: has_functional_parent CHEBI:18186 [Term] id: CHEBI:60989 name: L-tyrosyl-L-tyrosine def: "Tyrosyltyrosine in which each tyrosine residue has L-configuration." [] synonym: "L-tyrosyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Peptide tyrosine-tyrosine" RELATED [ChemIDplus:] synonym: "Tyr-Tyr" RELATED [ChemIDplus:] synonym: "Tyrosyltyrosine" RELATED [ChemIDplus:] synonym: "N-L-tyrosyl-L-tyrosine" RELATED [ChEBI:] synonym: "di-L-tyrosine" RELATED [ChEBI:] synonym: "YY" RELATED [ChEBI:] synonym: "L-Tyr-L-Tyr" RELATED [ChEBI:] synonym: "C18H20N2O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQGKXUEKGKTKX-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:259069 "ChEMBL COMPOUND" xref: Reaxys:2676699 "Reaxys Registry Number" xref: ChemIDplus:1050-28-8 "CAS Registry Number" is_a: CHEBI:60987 [Term] id: CHEBI:60990 name: 3,5-diiodotyrosyl-3,5-diiodotyrosine def: "A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine." [] synonym: "tetraiododityrosine" RELATED [ChEBI:] synonym: "3,3',5,5'-tetraiododityrosine" RELATED [ChEBI:] synonym: "3,5,3',5'-tetraiododityrosine" RELATED [ChEBI:] synonym: "C18H16I4N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKNDEMGPUWUJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2795272 "Reaxys Registry Number" xref: CiteXplore:15206583 "PubMed citation" is_a: CHEBI:46761 relationship: has_functional_parent CHEBI:18186 is_a: CHEBI:37142 [Term] id: CHEBI:60993 name: 3,5-diiodo-L-tyrosyl-3,5-diiodo-L-tyrosine def: "3,5-Diiodotyrosyl-3,5-diiodotyrosine in which each tyrosine residue has L-configuration." [] synonym: "3,3',5,5'-tetraiodo-L-tyrosyl-L-tyrosine" RELATED [ChEBI:] synonym: "3,5,3',5'-tetraiodo-L-tyrosyl-L-tyrosine" RELATED [ChEBI:] synonym: "3,5-Diiodo-tyrosyl-3,5-diiodo-tyrosine" RELATED [ChemIDplus:] synonym: "3,5,3',5'-Tetraiodotyrosyltyrosine" RELATED [ChemIDplus:] synonym: "N-(3,5-diiodo-L-tyrosyl)-3,5-diiodo-L-tyrosine" RELATED [ChemIDplus:] synonym: "N-(3,5-diiodo-L-(-)-tyrosyl)-3,5-diiodo-L-(-)-tyrosine" RELATED [ChEBI:] synonym: "tetraiododi-L-tyrosine" RELATED [ChEBI:] synonym: "3,5-Diiodo-Tyr-3,5-diiodo-Tyr" RELATED [ChEBI:] synonym: "3,5-Diiodo-tyr-3,5-diiodo-tyr" RELATED [ChemIDplus:] synonym: "C18H16I4N2O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKNDEMGPUWUJG-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3185564 "Reaxys Registry Number" xref: ChemIDplus:1057-47-2 "CAS Registry Number" is_a: CHEBI:60990 [Term] id: CHEBI:61088 name: S-nitroso-L-cysteinylglycine def: "A dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine." [] synonym: "Cys(NO)-Gly" RELATED [SUBMITTER:] synonym: "S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N3O4S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSN=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3O4S/c6-3(2-13-8-12)5(11)7-1-4(9)10/h3H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOHAKHBEJRPHQZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8547963 "Reaxys Registry Number" xref: SUBMITTER:16452418 "PubMed citation" is_a: CHEBI:46761 is_a: CHEBI:35800 [Term] id: CHEBI:61345 name: chrysobactin def: "A catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group.." [] synonym: "2-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine" RELATED [SUBMITTER:] synonym: "N(2)-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N3O7" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNTXFOAPABMVEG-MNOVXSKESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120124-51-8 "CAS Registry Number" is_a: CHEBI:33566 is_a: CHEBI:46761 relationship: has_role CHEBI:26672 [Term] id: CHEBI:61565 name: L-alanyl-L-glutamic acid def: "A dipeptide consisting of L-glutamic acid having an L-alanyl attached to its alpha-amino group" [] synonym: "Alanylglutamate" RELATED [ChemIDplus:] synonym: "H-Ala-Glu-OH" RELATED [ChEBI:] synonym: "AlaGlu" RELATED [ChEBI:] synonym: "Ala-Glu" RELATED [ChEBI:] synonym: "L-Alanyl-L-glutaminsaeure" RELATED [ChEBI:] synonym: "L-alanyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AE" RELATED [ChEBI:] synonym: "Ala-Glu-OH" RELATED [ChEBI:] synonym: "L-Ala-L-Glu" RELATED [ChEBI:] synonym: "Alanine glutamate" RELATED [ChemIDplus:] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAGTDAHUIRQA-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1728476 "Reaxys Registry Number" xref: CiteXplore:14667225 "PubMed citation" xref: ChemIDplus:13187-90-1 "CAS Registry Number" xref: CiteXplore:8987661 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:61566 name: L-alanyl-D-glutamic acid def: "A dipeptide consisting of D-glutamic acid having an L-alanyl attached to its alpha-amino group" [] synonym: "L-alanyl-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ala-D-Glu-OH" RELATED [ChEBI:] synonym: "L-Alanyl-D-glutaminsaeure" RELATED [ChEBI:] synonym: "L-Ala-D-Glu" RELATED [ChEBI:] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAGTDAHUIRQA-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1728478 "Reaxys Registry Number" is_a: CHEBI:46761 [Term] id: CHEBI:61695 name: L-prolylglycine def: "A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen." [] synonym: "Pro-Gly" RELATED [ChemIDplus:] synonym: "Prolylglycine" RELATED [ChemIDplus:] synonym: "L-prolinylglycine" RELATED [ChEBI:] synonym: "L-prolinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNKSNIBMTUYWSH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2578-57-6 "CAS Registry Number" xref: Beilstein:83366 "Beilstein Registry Number" xref: ChEMBL:185248 "ChEMBL COMPOUND" xref: SUBMITTER:CPD0-2182 "MetaCyc" is_a: CHEBI:46761 relationship: is_tautomer_of CHEBI:61696 [Term] id: CHEBI:61872 name: L-lysyl-L-alanine def: "A dipeptide formed from L-lysyl and L-alanyl residues." [] synonym: "Lys-Ala" RELATED [ChEBI:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOWRKBDDXQRHC-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" xref: ChEMBL:248261 "ChEMBL COMPOUND" xref: Reaxys:1727359 "Reaxys Registry Number" is_a: CHEBI:46761 [Term] id: CHEBI:61875 name: N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine def: "A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine" [] synonym: "N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Hcy-Nalpha-Ac-Lys" RELATED [ChEBI:] synonym: "C12H23N3O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N3O4S/c1-8(16)15-10(12(18)19)4-2-3-6-14-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLFVWKWTRPXEQK-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:61876 name: L-homocysteinyl-N(6)-acetyl-L-lysine def: "A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine." [] synonym: "N(2)-L-homocysteinyl-N(6)-acetyl-L-lysine" RELATED [ChEBI:] synonym: "L-homocysteinyl-N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Ac-Nalpha-Hcy-Lys" RELATED [ChEBI:] synonym: "N(6)-acetyl-N(2)-L-homocysteinyl-L-lysine" RELATED [ChEBI:] synonym: "C12H23N3O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N3O4S/c1-8(16)14-6-3-2-4-10(12(18)19)15-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYCQZSZGQMTRND-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:46761 [Term] id: CHEBI:63094 name: N(2)-\{[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]acetyl\}arginyl-N(1)-\{2-[(5-sulfo-1-naphthyl)amino]ethyl\}aspartamide def: "A dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus." [] synonym: "N(2)-{[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H54N10O10S" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H54N10O10S/c41-35(51)23-33(38(54)46-18-17-44-31-12-4-10-29-28(31)9-5-14-34(29)61(56,57)58)50-39(55)32(13-6-16-47-40(42)43)49-37(53)25-60-22-21-59-20-19-45-36(52)15-3-7-26-24-48-30-11-2-1-8-27(26)30/h1-2,4-5,8-12,14,24,32-33,44,48H,3,6-7,13,15-23,25H2,(H2,41,51)(H,45,52)(H,46,54)(H,49,53)(H,50,55)(H4,42,43,47)(H,56,57,58)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOOWSPMORHQPBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:46761 is_a: CHEBI:24828 is_a: CHEBI:33555 [Term] id: CHEBI:63105 name: N(2)-[3-(2-\{2-[(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)amino]ethoxy\}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide def: "A dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine." [] synonym: "N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H71N9O14" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H71N9O14/c50-46(62)40(9-3-4-19-52-48(64)41-11-12-45(72-41)58(66)67)55-43(60)17-26-68-30-32-71-29-21-53-47(63)35-13-24-57(25-14-35)49(65)36-15-22-56(23-16-36)44(61)18-27-69-31-33-70-28-20-51-42(59)10-5-6-37-34-54-39-8-2-1-7-38(37)39/h1-2,7-8,11-12,34-36,40,54H,3-6,9-10,13-33H2,(H2,50,62)(H,51,59)(H,52,64)(H,53,63)(H,55,60)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWSIAECUYMKPSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 is_a: CHEBI:46761 [Term] id: CHEBI:63122 name: N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide def: "A dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups." [] synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutamine amide" RELATED [ChEBI:] synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutaminamide" RELATED [ChEBI:] synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutamine amide" RELATED [ChEBI:] synonym: "2-{[N-(1,5-bis(2-deoxy-beta-D-glucopyranos-2-ylamino)-1,5-dioxopentan-2-yl)amino]carbonylethylamino}-3,5-dinitrobenzoic acid" RELATED [ChEBI:] synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-[N(3)-(2-carboxy-4,6-dinitrophenyl)-beta-alanyl]-L-glutaminamide" RELATED [ChEBI:] synonym: "C27H38N6O19" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKJPKOQOQCNXNU-KKDOHVHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4093152 "PubMed citation" xref: Reaxys:6560814 "Reaxys Registry Number" is_a: CHEBI:46761 is_a: CHEBI:35716 is_a: CHEBI:63121 is_a: CHEBI:22723 [Term] id: CHEBI:63195 name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide def: "A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O2" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O2/c1-3-4-10-17-14(19)11(2)18-15(20)13(16)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10,16H2,1-2H3,(H,17,19)(H,18,20)/t11-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXOONJHRYLWQKB-WCQYABFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:46761 is_a: CHEBI:22278 [Term] id: CHEBI:63197 name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide def: "A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O3" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O3/c1-2-3-9-17-14(20)12(10-19)18-15(21)13(16)11-7-5-4-6-8-11/h4-8,12-13,19H,2-3,9-10,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBXRZGAKGBYJV-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:26649 is_a: CHEBI:46761 [Term] id: CHEBI:63198 name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide def: "A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O2S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O2S/c1-2-3-9-17-14(19)12(10-21)18-15(20)13(16)11-7-5-4-6-8-11/h4-8,12-13,21H,2-3,9-10,16H2,1H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUSAGIASCUTMNI-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:23509 is_a: CHEBI:46761 [Term] id: CHEBI:63199 name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide def: "A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O3" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O3/c1-3-4-9-17-14(20)10(2)18-15(21)13(16)11-5-7-12(19)8-6-11/h5-8,10,13,19H,3-4,9,16H2,1-2H3,(H,17,20)(H,18,21)/t10-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSUCDOHDESCRKD-GXFFZTMASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:46761 [Term] id: CHEBI:63200 name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide def: "A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O4" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O4/c1-2-3-8-17-14(21)12(9-19)18-15(22)13(16)10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,2-3,8-9,16H2,1H3,(H,17,21)(H,18,22)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYIHERVMDNDRBE-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:46761 is_a: CHEBI:26649 [Term] id: CHEBI:63201 name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide def: "A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." [] synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O3S/c1-2-3-8-17-14(20)12(9-22)18-15(21)13(16)10-4-6-11(19)7-5-10/h4-7,12-13,19,22H,2-3,8-9,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHCHZGCUBKKYRZ-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:23509 is_a: CHEBI:46761 [Term] id: CHEBI:63357 name: L-arginyl-L-glutamic acid def: "A dipeptide comprising L-arginine with a L-glutamic acid residue attached to the N(1) nitrogen." [] synonym: "N-L-arginyl-L-glutamic acid" RELATED [ChEBI:] synonym: "H-arg-glu-OH" RELATED [ChEBI:] synonym: "arg-glu" RELATED [ChEBI:] synonym: "L-arginyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arg-Glu" RELATED [ChEBI:] synonym: "C11H21N5O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21N5O5/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKJBCPRWWGPEY-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5034377 "Patent" xref: Patent:US6528487 "Patent" xref: Patent:US4683221 "Patent" is_a: CHEBI:46761 [Term] id: CHEBI:15857 name: 5-L-glutamyl amino acid alt_id: CHEBI:2084 alt_id: CHEBI:12099 def: "A dipeptide that consists of any C-terminal amino acid having an L-gamma-glutamyl residue attached at the N(alpha)-position." [] synonym: "L-gamma-glutamyl amino acid" RELATED [ChEBI:] synonym: "N(alpha)-(L-gamma-glutamyl) amino acid" RELATED [ChEBI:] synonym: "5-L-Glutamyl amino acid" EXACT [KEGG COMPOUND:] synonym: "L-gamma-Glutamyl amino acid" RELATED [KEGG COMPOUND:] synonym: "C7H11N2O5R" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)NC([*])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03363 "KEGG COMPOUND" is_a: CHEBI:46761 relationship: has_functional_parent CHEBI:16015 [Term] id: CHEBI:64692 name: N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine def: "A dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine." [] synonym: "N(6)-(5-amino-D-isoleucyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26N4O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBUWDBPUDWMXGC-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46761 relationship: is_conjugate_base_of CHEBI:64643 [Term] id: CHEBI:28253 name: N-Acetyl-L-phenylalanyl-L-diiodotyrosine alt_id: CHEBI:21559 alt_id: CHEBI:7156 is_a: CHEBI:23796 is_a: CHEBI:46761 is_a: CHEBI:25985 [Term] id: CHEBI:27694 name: 5-Glutamyl-taurine alt_id: CHEBI:2059 alt_id: CHEBI:20571 relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:46761 [Term] id: CHEBI:21476 name: N-(L-arginino) taurine is_a: CHEBI:46761 relationship: has_functional_parent CHEBI:15891 [Term] id: CHEBI:24323 name: glutamyl-L-amino acid is_a: CHEBI:24317 is_a: CHEBI:46761 [Term] id: CHEBI:18584 name: (5-L-glutamyl)-L-amino acids is_a: CHEBI:24323 [Term] id: CHEBI:17690 name: (5-L-glutamyl)-L-amino acid alt_id: CHEBI:237 alt_id: CHEBI:10904 alt_id: CHEBI:18583 is_a: CHEBI:18584 [Term] id: CHEBI:28519 name: (5-L-Glutamyl)-L-glutamate alt_id: CHEBI:18585 alt_id: CHEBI:238 is_a: CHEBI:18584 [Term] id: CHEBI:28369 name: (5-L-Glutamyl)-L-glutamine alt_id: CHEBI:18586 alt_id: CHEBI:239 is_a: CHEBI:18584 [Term] id: CHEBI:28776 name: gamma-Glutamyl-Se-methylselenocysteine alt_id: CHEBI:10563 alt_id: CHEBI:24191 is_a: CHEBI:24323 [Term] id: CHEBI:24195 name: gamma-glutamylcysteine is_a: CHEBI:24323 [Term] id: CHEBI:17257 name: bis-gamma-glutamylcystine alt_id: CHEBI:22898 alt_id: CHEBI:3124 alt_id: CHEBI:13914 def: "The dimer obtained by formal oxidative coupling of gamma-glutamylcystine." [] synonym: "5,5'-{disulfanediylbis[(1-carboxyethane-2,1-diyl)imino]}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis-gamma-glutamylcystine" EXACT [KEGG COMPOUND:] synonym: "Oxidized gamma-glutamylcysteine" RELATED [KEGG COMPOUND:] synonym: "C16H26N4O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=GOZJYXJJQVGDOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03646 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58077 is_a: CHEBI:24195 [Term] id: CHEBI:17515 name: L-gamma-glutamyl-L-cysteine alt_id: CHEBI:10566 alt_id: CHEBI:24194 alt_id: CHEBI:24185 alt_id: CHEBI:12400 alt_id: CHEBI:39975 alt_id: CHEBI:12404 alt_id: CHEBI:10570 def: "A molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid." [] synonym: "Glu(-Cys)" RELATED [JCBN:] synonym: "gamma-Glu-Cys" RELATED [ChEBI:] synonym: "gammaGluCys" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-glutamyl-L-cysteine" EXACT [PDBeChem:] synonym: "L-gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:] synonym: "gamma-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "5-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:] synonym: "C8H14N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Gamma-Glutamylcysteine "Wikipedia" xref: MetaCyc:L-GAMMA-GLUTAMYLCYSTEINE "MetaCyc" xref: DrugBank:DB03408 "DrugBank" xref: HMDB:HMDB01049 "HMDB" xref: ChEMBL:613166 "ChEMBL COMPOUND" xref: ChemIDplus:636-58-8 "CAS Registry Number" xref: Reaxys:1729154 "Reaxys Registry Number" xref: KEGG COMPOUND:C00669 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58173 relationship: has_functional_parent CHEBI:16015 relationship: has_functional_parent CHEBI:17561 is_a: CHEBI:24195 [Term] id: CHEBI:17078 name: L-gamma-glutamyl-L-cysteinyl-beta-alanine alt_id: CHEBI:12401 alt_id: CHEBI:10571 alt_id: CHEBI:24186 def: "A gamma-glutamylcysteine that has formula C11H19N3O6S." [] synonym: "L-gamma-glutamyl-L-cysteinyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-L-glutamyl-L-cysteinyl-beta-alanine" RELATED [UniProt:] synonym: "gamma-L-Glutamyl-L-cysteinyl-beta-alanine" RELATED [KEGG COMPOUND:] synonym: "C11H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKBNQXMLSMKLJV-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04544 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58009 is_a: CHEBI:24195 [Term] id: CHEBI:21264 name: L-cysteine glutathione disulfide is_a: CHEBI:17078 [Term] id: CHEBI:65022 name: gammaGluCys(IAN) synonym: "NC(CCC(=O)NC(CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=FGSKBDHSKRORJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 relationship: has_functional_parent CHEBI:24195 relationship: has_functional_parent CHEBI:17566 relationship: has_role CHEBI:26619 is_a: CHEBI:24828 is_a: CHEBI:18379 [Term] id: CHEBI:30307 name: N(alpha)-gamma-L-glutamylhistamine alt_id: CHEBI:21442 alt_id: CHEBI:12675 alt_id: CHEBI:7350 def: "Histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen." [] synonym: "N(5)-[2-(1H-imidazol-4-yl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-(L-glutam-5-yl)histamine" RELATED [ChEBI:] synonym: "N(alpha)-gamma-L-glutamylhistamine" EXACT [ChEBI:] synonym: "N(alpha)-gamma-L-Glutamylhistamine" EXACT [KEGG COMPOUND:] synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGNAGOFSEBNIJN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04138 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18295 relationship: is_tautomer_of CHEBI:58631 is_a: CHEBI:24323 [Term] id: CHEBI:21477 name: N-(L-glutamyl)-L-tyrosine is_a: CHEBI:24323 [Term] id: CHEBI:21863 name: N6-(L-isoglutamyl)-L-lysine is_a: CHEBI:24323 [Term] id: CHEBI:22021 name: S-(L-isoglutamyl)-L-cysteine is_a: CHEBI:24323 [Term] id: CHEBI:24880 name: isoaspartyl-amino acid is_a: CHEBI:46761 [Term] id: CHEBI:21479 name: N-(L-isoaspartyl)-glycine is_a: CHEBI:24880 [Term] id: CHEBI:21862 name: N6-(L-isoaspartyl)-L-lysine is_a: CHEBI:24880 [Term] id: CHEBI:8164 name: phosphoramidon is_a: CHEBI:26051 is_a: CHEBI:23627 is_a: CHEBI:46761 [Term] id: CHEBI:44457 name: N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}ethyl]-L-alaninamide is_a: CHEBI:38275 is_a: CHEBI:46761 [Term] id: CHEBI:59219 name: ceruletide def: "A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction." [] synonym: "ceruletida" RELATED INN [ChemIDplus:] synonym: "ceruletidum" RELATED INN [ChemIDplus:] synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cerulein" RELATED [ChEBI:] synonym: "ceruletide" RELATED INN [ChemIDplus:] synonym: "caerulein" RELATED [ChemIDplus:] synonym: "C58H73N13O21S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRALAIOMGQZKOW-HYAOXDFASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5422487 "Beilstein Registry Number" xref: ChEMBL:775306 "ChEMBL COMPOUND" xref: ChemIDplus:17650-98-5 "CAS Registry Number" xref: DrugBank:DB00403 "DrugBank" xref: Wikipedia:Ceruletide "Wikipedia" xref: KEGG DRUG:D03442 "KEGG DRUG" is_a: CHEBI:25676 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:55324 [Term] id: CHEBI:59224 name: cetrorelix def: "A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." [] synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cetrorelix" RELATED INN [ChemIDplus:] synonym: "cetrorelixum" RELATED INN [ChemIDplus:] synonym: "C70H92ClN17O14" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNPWPIBESPSIF-MHWMIDJBSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cetrorelix "Wikipedia" xref: ChemIDplus:120287-85-6 "CAS Registry Number" xref: Patent:EP299402 "Patent" xref: DrugBank:DB00050 "DrugBank" xref: Beilstein:5860649 "Beilstein Registry Number" xref: ChEMBL:774441 "ChEMBL COMPOUND" xref: KEGG DRUG:D07665 "KEGG DRUG" xref: Patent:US4800191 "Patent" is_a: CHEBI:25676 relationship: has_role CHEBI:59229 relationship: has_role CHEBI:35610 [Term] id: CHEBI:3165 name: bradykinin def: "A linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation." [] synonym: "BK" RELATED [ChemIDplus:] synonym: "L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine" RELATED [ChEBI:] synonym: "L-bradykinin" RELATED [ChEBI:] synonym: "C50H73N15O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXZGBUJJYSLZLT-FDISYFBBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-82-2 "CAS Registry Number" xref: ChEMBL:225208 "ChEMBL COMPOUND" xref: CiteXplore:18127230 "PubMed citation" xref: CiteXplore:13446366 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60958 name: Ac-Cha-Arg-Ala-Met-Ala-Ser-Leu-NH2 def: "A synthetic seven-membered oligopeptide comprising N-acetyl-3-cyclohexyl-L-alanyl, L-arginyl, L-alanyl, L-methionyl, L-alanyl, L-seryl and L-leucinamide residues coupled in sequence." [] synonym: "Ac-(Cha)RAMASL-NH2" RELATED [ChEBI:] synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-L-alanyl-L-seryl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AcChaArgAlaMetAlaSerLeuNH2" RELATED [ChEBI:] synonym: "C37H67N11O9S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H67N11O9S/c1-20(2)17-27(30(38)51)47-36(57)29(19-49)48-32(53)22(4)43-34(55)26(14-16-58-6)45-31(52)21(3)42-33(54)25(13-10-15-41-37(39)40)46-35(56)28(44-23(5)50)18-24-11-8-7-9-12-24/h20-22,24-29,49H,7-19H2,1-6H3,(H2,38,51)(H,42,54)(H,43,55)(H,44,50)(H,45,52)(H,46,56)(H,47,57)(H,48,53)(H4,39,40,41)/t21-,22-,25-,26-,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLECLZIAMQFNIU-QOJCPNLVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:206252 "ChEMBL COMPOUND" xref: Reaxys:8671882 "Reaxys Registry Number" xref: CiteXplore:10841792 "PubMed citation" xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60964 name: Ac-Cha-Arg-Tic-Haic-Ser-MeLeu-NH2 def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Haic, Ser and MeLeu-NH2 residues coupled in sequence." [] synonym: "N-{[5-({[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}amino)-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl]carbonyl}-L-seryl-N(2)-methyl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-(Cha)R(Tic)(Haic)S(MeL)-NH2" RELATED [ChEBI:] synonym: "AcChaArgTicHaicSerMeLeuNH2" RELATED [ChEBI:] synonym: "C50H71N11O9" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H71N11O9/c1-28(2)22-39(43(51)64)59(4)47(68)38(27-62)58-46(67)41-25-33-17-10-16-31-19-20-36(49(70)61(41)42(31)33)57-45(66)40-24-32-14-8-9-15-34(32)26-60(40)48(69)35(18-11-21-54-50(52)53)56-44(65)37(55-29(3)63)23-30-12-6-5-7-13-30/h8-10,14-17,28,30,35-41,62H,5-7,11-13,18-27H2,1-4H3,(H2,51,64)(H,55,63)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t35-,36?,37-,38-,39-,40-,41?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWVRQMNPHOQVEB-DACKJHRPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25676 [Term] id: CHEBI:60972 name: Ac-Cha-Arg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2 def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." [] synonym: "Ac-(Cha)R(Tic)M(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:] synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H71N11O9S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H71N11O9S/c1-31(64)55-39(26-32-14-7-5-8-15-32)44(65)56-37(20-13-23-54-51(52)53)50(70)62-28-35-19-12-11-18-34(35)27-42(62)45(66)57-38(22-25-72-4)49(69)61-24-21-36(33-16-9-6-10-17-33)43(61)46(67)58-40(29-63)47-59-41(30-71-47)48(68)60(2)3/h6,9-12,16-19,30,32,36-40,42-43,63H,5,7-8,13-15,20-29H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t36-,37+,38+,39+,40+,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSRRDPIKROWHNF-GYEOOIAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60976 name: 5,10-methylenetetrahydrofolate heptaglutamate def: "A macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one." [] synonym: "5,10-Mthfpg" RELATED [ChemIDplus:] synonym: "N-(N-(N-(N-(N-(N-(N-(N-(4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9H)-yl)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-[4-(3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-Methylenetetrahydrofolate polyglutamate" RELATED [ChemIDplus:] synonym: "C55H72N14O27" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H72N14O27/c56-55-66-44-43(46(80)67-55)69-23-68(22-26(69)21-57-44)25-3-1-24(2-4-25)45(79)65-34(54(95)96)11-19-41(76)63-32(52(91)92)9-17-39(74)61-30(50(87)88)7-15-37(72)59-28(48(83)84)5-13-35(70)58-27(47(81)82)6-14-36(71)60-29(49(85)86)8-16-38(73)62-31(51(89)90)10-18-40(75)64-33(53(93)94)12-20-42(77)78/h1-4,26-34H,5-23H2,(H,58,70)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,65,79)(H,77,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H4,56,57,66,67,80)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUTQASCZIUZESA-RHVZFCAWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85917-14-2 "CAS Registry Number" is_a: CHEBI:25676 relationship: has_functional_parent CHEBI:1989 [Term] id: CHEBI:60975 name: Ac-Cha-Gpg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2 def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Gpg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." [] synonym: "Ac-(Cha)(Cpg)(Tic)M(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:] synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-methionyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H73N11O9S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H73N11O9S/c1-32(66)56-40(27-33-13-7-5-8-14-33)46(67)60-44(35-19-23-62(24-20-35)53(54)55)52(72)64-29-37-18-12-11-17-36(37)28-43(64)47(68)57-39(22-26-74-4)51(71)63-25-21-38(34-15-9-6-10-16-34)45(63)48(69)58-41(30-65)49-59-42(31-73-49)50(70)61(2)3/h6,9-12,15-18,31,33,35,38-41,43-45,65H,5,7-8,13-14,19-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,68)(H,58,69)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZVMNQVZPARUFH-NIGJHBLGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60984 name: Ac-Cha-Arg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2 def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." [] synonym: "Ac-(Cha)R(Tic)(Nle)betaPhPro[S(oxaz)L]-NMe2" RELATED [ChEBI:] synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-norleucyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AcChaArgTicNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:] synonym: "C52H73N11O9" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H73N11O9/c1-5-6-22-38(50(70)62-26-24-37(34-18-11-8-12-19-34)44(62)47(68)59-41(30-64)48-60-42(31-72-48)49(69)61(3)4)58-46(67)43-28-35-20-13-14-21-36(35)29-63(43)51(71)39(23-15-25-55-52(53)54)57-45(66)40(56-32(2)65)27-33-16-9-7-10-17-33/h8,11-14,18-21,31,33,37-41,43-44,64H,5-7,9-10,15-17,22-30H2,1-4H3,(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H4,53,54,55)/t37-,38+,39+,40+,41+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKGSWYUSIPJSTH-HKPHTJTESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60985 name: Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2 def: "A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." [] synonym: "AcChaGpgTicNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:] synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:] synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H75N11O9" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXVSRIFAXVPJFG-DXCNFHTMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:60986 name: Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2 def: "A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." [] synonym: "AcChaGpgDiscNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:] synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]isoindol-2-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-(Cha)(Gpg)(Disc)(Nle)(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:] synonym: "C53H73N11O9" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H73N11O9/c1-5-6-21-39(51(71)63-27-24-38(34-17-11-8-12-18-34)44(63)47(68)58-41(30-65)49-59-42(31-73-49)50(70)61(3)4)57-48(69)45-37-20-14-13-19-36(37)29-64(45)52(72)43(35-22-25-62(26-23-35)53(54)55)60-46(67)40(56-32(2)66)28-33-15-9-7-10-16-33/h8,11-14,17-20,31,33,35,38-41,43-45,65H,5-7,9-10,15-16,21-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,69)(H,58,68)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUOIXSGQETWBKO-NIGJHBLGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17081730 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:62365 name: Ac-Cha-Arg-Ala-Met-Cys(Acm)-Ser-Leu-NH2 def: "A seven-membered oligopeptide comprising Ac-Cha, Arg, Ala, Met, Cys(Acm), Ser and Leu-NH2 residues coupled in sequence." [] synonym: "Ac-(Cha)RAM(CAcm)SL-NH2" RELATED [ChEBI:] synonym: "Ac(Cha)ArgAlaMetCys(Acm)SerLeuNH2" RELATED [ChEBI:] synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-S-(acetamidomethyl)-L-cysteinyl-L-seryl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H72N12O10S2" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H72N12O10S2/c1-22(2)17-29(33(41)56)50-38(61)31(19-53)51-39(62)32(20-64-21-45-24(4)54)52-36(59)28(14-16-63-6)48-34(57)23(3)46-35(58)27(13-10-15-44-40(42)43)49-37(60)30(47-25(5)55)18-26-11-8-7-9-12-26/h22-23,26-32,53H,7-21H2,1-6H3,(H2,41,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,61)(H,51,62)(H,52,59)(H4,42,43,44)/t23-,27-,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHCSMHYTMQUQCE-HVEPFCGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10841792 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:62366 name: Ac-Cha-Arg-Ala-Odapdc-Ser-Leu-NH2 def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Ala, Odapdc, Ser and Leu-NH2 residues coupled in sequence." [] synonym: "Ac-(Cha)RA(Odapdc)SL-NH2" RELATED [ChEBI:] synonym: "Ac(Cha)ArgAla(Odapdc)SerLeuNH2" RELATED [ChEBI:] synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-[(4S,7S)-4-{[(2S)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-7-yl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N12O10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/t22-,25-,26-,27-,28-,29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEKRSNWQHABWQX-ODKJCKIQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10841792 "PubMed citation" is_a: CHEBI:25676 [Term] id: CHEBI:62368 name: Ac-Cha-Arg-MePhg-Met-Ala-Ser-tLeu-NH2 def: "A synthetic seven-membered oligopeptide comprising Ac-Cha, Arg, MePhg, Met, Ala, Ser and tLeu-NH2 residues coupled in sequence." [] synonym: "Ac(Cha)Arg(MePhg)MetAlaSer(tLeu)-NH2" RELATED [ChEBI:] synonym: "Ac-(Cha)R(MePhg)MAS(tLeu)-NH2" RELATED [ChEBI:] synonym: "N-{(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H71N11O9S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/t25-,29-,30-,31-,32-,33-,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUCXIPWOBWBJME-LRMIZQCZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8672300 "Reaxys Registry Number" is_a: CHEBI:25676 [Term] id: CHEBI:63313 name: 1,5-dihydrocoenzyme F420-6 def: "The 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis." [] synonym: "F420420-6(red.)" RELATED [SUBMITTER:] synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H66N9O30P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H66N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,17,20,24-29,31-32,39,59-61,69H,4-16,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPFIKHMESBWRLP-RUNQWZMZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18434308 "PubMed citation" is_a: CHEBI:59535 is_a: CHEBI:26554 is_a: CHEBI:25676 relationship: has_functional_parent CHEBI:63314 [Term] id: CHEBI:63314 name: coenzyme F420-6 def: "A coenzyme variant specific to Mycobacterium tuberculosis." [] synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "F420-6(ox.)" RELATED [SUBMITTER:] synonym: "C49H64N9O30P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H64N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,16-17,20,24-29,31-32,39,59-61,69H,4-15,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H,57,71,84)/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTFCJYSLWPLGC-RUNQWZMZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18434308 "PubMed citation" is_a: CHEBI:25676 is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: has_role CHEBI:23354 relationship: has_functional_parent CHEBI:43034 [Term] id: CHEBI:5739 name: histrelin def: "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty." [] synonym: "histrelinum" RELATED INN [ChemIDplus:] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-N(tau)-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide" RELATED [ChemIDplus:] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-N(im)-benzyl-histidyl-L-leucyl-L-arginyl-L-proline ethylamide" RELATED [ChEBI:] synonym: "histreline" RELATED INN [ChemIDplus:] synonym: "RWJ 17070" RELATED [ChemIDplus:] synonym: "histrelina" RELATED INN [ChemIDplus:] synonym: "ORF 17070" RELATED [ChemIDplus:] synonym: "histrelin" RELATED INN [ChemIDplus:] synonym: "[(im-Bzl)-D-His(6),Pro(9)-NEt]-gonadotropin releasing hormone" RELATED [ChEBI:] synonym: "C66H86N18O12" RELATED FORMULA [ChEBI:] synonym: "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHXHVIJIIXKSOE-QILQGKCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20329807 "PubMed citation" xref: KEGG COMPOUND:76712-82-8 "CAS Registry Number" xref: CiteXplore:19956699 "PubMed citation" xref: Wikipedia:Histrelin "Wikipedia" xref: Patent:US4244946 "Patent" xref: KEGG COMPOUND:C07671 "KEGG COMPOUND" xref: CiteXplore:19920916 "PubMed citation" xref: ChEMBL:775206 "ChEMBL COMPOUND" xref: ChemIDplus:76712-82-8 "CAS Registry Number" xref: KEGG DRUG:D02369 "KEGG DRUG" xref: Reaxys:4290557 "Reaxys Registry Number" xref: CiteXplore:21851539 "PubMed citation" is_a: CHEBI:25676 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63533 [Term] id: CHEBI:6427 name: leuprolide def: "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty." [] synonym: "Leuprorelin" RELATED [KEGG COMPOUND:] synonym: "leuprorelinum" RELATED INN [ChemIDplus:] synonym: "leuprorelina" RELATED INN [ChemIDplus:] synonym: "leuproreline" RELATED INN [ChemIDplus:] synonym: "pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt" RELATED [ChEBI:] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHC2H5" RELATED [ChEBI:] synonym: "(D-Leu(6),des-Gly-NH2(10),Pro-ethylamide(9))-gonadotropin-releasing hormone" RELATED [ChemIDplus:] synonym: "L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-L-proline ethylamide" RELATED [ChEBI:] synonym: "C59H84N16O12" RELATED FORMULA [ChEBI:] synonym: "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFIJNRVAKGFPGQ-LIJARHBVSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00007 "DrugBank" xref: Patent:US4005063 "Patent" xref: KEGG COMPOUND:53714-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C07612 "KEGG COMPOUND" xref: KEGG DRUG:D08113 "KEGG DRUG" xref: ChemIDplus:53714-56-0 "CAS Registry Number" xref: ChEMBL:775150 "ChEMBL COMPOUND" xref: Patent:DE2446005 "Patent" xref: Reaxys:741818 "Reaxys Registry Number" is_a: CHEBI:25676 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63533 [Term] id: CHEBI:63633 name: triptorelin def: "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone." [] synonym: "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(D-Trp6)-GnRH" RELATED [ChemIDplus:] synonym: "(6-D-Tryptophan)luteinizing hormone-releasing hormone" RELATED [ChemIDplus:] synonym: "Luteinizing hormone-releasing factor (pig), 6-D-tryptophan" RELATED [ChemIDplus:] synonym: "triptorelina" RELATED INN [ChemIDplus:] synonym: "triptorelin" RELATED INN [ChemIDplus:] synonym: "triptoreline" RELATED INN [ChemIDplus:] synonym: "pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-Gly-NH2" RELATED [ChEBI:] synonym: "triptorelinum" RELATED INN [ChemIDplus:] synonym: "C64H82N18O13" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXKHXGOKWPXYNA-PGBVPBMZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775285 "ChEMBL COMPOUND" xref: CiteXplore:22231041 "PubMed citation" xref: CiteXplore:21771987 "PubMed citation" xref: ChemIDplus:57773-63-4 "CAS Registry Number" xref: Reaxys:9317315 "Reaxys Registry Number" xref: CiteXplore:21040957 "PubMed citation" xref: CiteXplore:21693037 "PubMed citation" xref: Wikipedia:Triptorelin "Wikipedia" xref: Patent:EP1354952 "Patent" xref: Patent:US2002111603 "Patent" xref: KEGG DRUG:D06247 "KEGG DRUG" xref: CiteXplore:21600174 "PubMed citation" is_a: CHEBI:25676 relationship: has_role CHEBI:63533 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:49323 [Term] id: CHEBI:63865 name: N-[3-(\{[N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val def: "An oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine." [] synonym: "N-[3-({[N-{2-[(beta-alanyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[3-({[N-{2-[(beta-alanylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvaline" RELATED [ChEBI:] synonym: "betaALA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTV" RELATED [ChEBI:] synonym: "C49H72N10O11" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H72N10O11/c1-27(2)20-37(55-39(61)16-17-50)46(66)54-30(7)44(64)51-18-19-59(41(63)23-34-25-52-36-15-10-9-14-35(34)36)26-40(62)53-24-32-12-11-13-33(22-32)45(65)56-38(21-28(3)4)47(67)58-43(31(8)60)48(68)57-42(29(5)6)49(69)70/h9-15,22,25,27-31,37-38,42-43,52,60H,16-21,23-24,26,50H2,1-8H3,(H,51,64)(H,53,62)(H,54,66)(H,55,61)(H,56,65)(H,57,68)(H,58,67)(H,69,70)/t30-,31+,37-,38-,42-,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOSAWXVQAPBYQA-PSUYFUFXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:471018 "ChEMBL COMPOUND" xref: Reaxys:10758253 "Reaxys Registry Number" xref: CiteXplore:20806940 "PubMed citation" is_a: CHEBI:25676 relationship: has_role CHEBI:63175 [Term] id: CHEBI:63869 name: N-[3-(\{[N-\{2-[(alpha-Glu-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val def: "An oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine." [] synonym: "ELA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTV" RELATED [ChEBI:] synonym: "N-[3-({[N-{2-[(L-alpha-glutamyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[3-({[N-{2-[(glutamylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvaline" RELATED [ChEBI:] synonym: "C51H74N10O13" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H74N10O13/c1-27(2)20-38(58-47(69)36(52)16-17-42(65)66)48(70)56-30(7)45(67)53-18-19-61(41(64)23-34-25-54-37-15-10-9-14-35(34)37)26-40(63)55-24-32-12-11-13-33(22-32)46(68)57-39(21-28(3)4)49(71)60-44(31(8)62)50(72)59-43(29(5)6)51(73)74/h9-15,22,25,27-31,36,38-39,43-44,54,62H,16-21,23-24,26,52H2,1-8H3,(H,53,67)(H,55,63)(H,56,70)(H,57,68)(H,58,69)(H,59,72)(H,60,71)(H,65,66)(H,73,74)/t30-,31+,36-,38-,39-,43-,44-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LAHWIXDTTNLOHD-FBJVAKPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20806940 "PubMed citation" is_a: CHEBI:25676 relationship: has_role CHEBI:63175 [Term] id: CHEBI:63870 name: N-(3-\{[(N-\{2-[(alpha-Glu-Leu-Ala)NH]ethyl\}-Trp)amino]methyl\}benzoyl)-Leu-Thr-Val def: "An oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine" [] synonym: "N-(3-{[(N-{2-[(L-alpha-glutamyl-L-leucyl-L-alanyl)amino]ethyl}-L-tryptophyl)amino]methyl}benzoyl)-L-leucyl-L-threonyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-{[(N-{2-[(alpha-glutamylleucylalanyl)amino]ethyl}tryptophyl)amino]methyl}benzoyl)leucylthreonylvaline" RELATED [ChEBI:] synonym: "ELAG(PsiCH2NH)W-(3-aminomethylbenzoic acid)-LTV" RELATED [ChEBI:] synonym: "C50H74N10O12" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H74N10O12/c1-26(2)20-38(58-45(66)35(51)16-17-40(62)63)47(68)56-29(7)43(64)53-19-18-52-37(23-33-25-54-36-15-10-9-14-34(33)36)46(67)55-24-31-12-11-13-32(22-31)44(65)57-39(21-27(3)4)48(69)60-42(30(8)61)49(70)59-41(28(5)6)50(71)72/h9-15,22,25-30,35,37-39,41-42,52,54,61H,16-21,23-24,51H2,1-8H3,(H,53,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,69)(H,62,63)(H,71,72)/t29-,30+,35-,37-,38-,39-,41-,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCXYJNVXGTVDX-HMLAGTQQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10758565 "Reaxys Registry Number" is_a: CHEBI:25676 relationship: has_role CHEBI:63175 [Term] id: CHEBI:63871 name: N-(3-\{[(N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-Trp)amino]methyl\}benzoyl)-Leu-Thr-Val def: "An oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine." [] synonym: "N-(3-{[(N-{2-[(beta-alanyl-L-leucyl-L-alanyl)amino]ethyl}-L-tryptophyl)amino]methyl}benzoyl)-L-leucyl-L-threonyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-{[(N-{2-[(beta-alanylleucylalanyl)amino]ethyl}tryptophyl)amino]methyl}benzoyl)leucylthreonylvaline" RELATED [ChEBI:] synonym: "betaALAG(PsiCH2NH)W-(3-aminomethylbenzoic acid)-LTV" RELATED [ChEBI:] synonym: "C48H72N10O10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H72N10O10/c1-26(2)20-37(55-39(60)16-17-49)45(64)54-29(7)42(61)51-19-18-50-36(23-33-25-52-35-15-10-9-14-34(33)35)44(63)53-24-31-12-11-13-32(22-31)43(62)56-38(21-27(3)4)46(65)58-41(30(8)59)47(66)57-40(28(5)6)48(67)68/h9-15,22,25-30,36-38,40-41,50,52,59H,16-21,23-24,49H2,1-8H3,(H,51,61)(H,53,63)(H,54,64)(H,55,60)(H,56,62)(H,57,66)(H,58,65)(H,67,68)/t29-,30+,36-,37-,38-,40-,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXPAANVOZHSFOS-IUSUHJFCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20806940 "PubMed citation" xref: PDBeChem:303E "PDBeChem" is_a: CHEBI:25676 relationship: has_role CHEBI:63175 [Term] id: CHEBI:25903 name: peptide antibiotic is_a: CHEBI:16670 relationship: has_role CHEBI:22582 [Term] id: CHEBI:23089 name: chelate-forming peptide is_a: CHEBI:25903 [Term] id: CHEBI:23239 name: chromopeptide is_a: CHEBI:25903 [Term] id: CHEBI:15369 name: actinomycin alt_id: CHEBI:22220 alt_id: CHEBI:13723 alt_id: CHEBI:2445 def: "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides." [] synonym: "actinomycins" RELATED [ChEBI:] synonym: "actinomycin" EXACT [UniProt:] synonym: "Actinomycin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1402-38-6 "CAS Registry Number" xref: KEGG COMPOUND:1402-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C01775 "KEGG COMPOUND" is_a: CHEBI:23239 [Term] id: CHEBI:27666 name: actinomycin D alt_id: CHEBI:2446 alt_id: CHEBI:22218 def: "An actinomycin that has formula C62H86N12O16." [] synonym: "actinomycin C1" RELATED [ChEBI:] synonym: "Dactinomycin" RELATED [KEGG COMPOUND:] synonym: "Actinomycin D" EXACT [KEGG COMPOUND:] synonym: "actinomycin IV" RELATED [ChemIDplus:] synonym: "2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide" RELATED [ChemIDplus:] synonym: "ActD" RELATED [ChEBI:] synonym: "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H86N12O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJURFGZVJUQBHK-IIXSONLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-76-0 "CAS Registry Number" xref: Wikipedia:Dactinomycin "Wikipedia" xref: ChEMBL:542943 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06770 "KEGG COMPOUND" xref: KEGG COMPOUND:50-76-0 "CAS Registry Number" xref: Beilstein:4173766 "Beilstein Registry Number" is_a: CHEBI:15369 relationship: has_role CHEBI:25435 [Term] id: CHEBI:15370 name: actinomycinic monolactone alt_id: CHEBI:13724 alt_id: CHEBI:22219 alt_id: CHEBI:2447 is_a: CHEBI:15369 [Term] id: CHEBI:52304 name: 7-aminoactinomycin D def: "A chromopeptide that has formula C62H87N13O16." [] synonym: "FLU 402" RELATED [ChemIDplus:] synonym: "7-amino-AMD" RELATED [ChemIDplus:] synonym: "2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H87N13O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXHLJMWYDTXDHS-IRFLANFNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7240-37-1 "CAS Registry Number" xref: Beilstein:5915844 "Beilstein Registry Number" is_a: CHEBI:23239 relationship: has_role CHEBI:51217 [Term] id: CHEBI:25061 name: lipopeptide antibiotic is_a: CHEBI:25903 [Term] id: CHEBI:3371 name: capreomycin is_a: CHEBI:25903 [Term] id: CHEBI:48081 name: bacteriocin def: "Polypeptides synthesized by specific strains of bacteria that are lethal against other strains of the same or related species." [] synonym: "bacteriocin" EXACT [ChEBI:] synonym: "bacteriocins" RELATED [ChEBI:] xref: ChemIDplus:11047-01-1 "CAS Registry Number" is_a: CHEBI:25903 [Term] id: CHEBI:64627 name: microcin def: "A class of gene-encoded low-molecular-mass antibacterial peptides secreted by enterobacteria." [] synonym: "microcins" RELATED [ChEBI:] xref: CiteXplore:17827970 "PubMed citation" xref: Wikipedia:Microcins "Wikipedia" is_a: CHEBI:25903 is_a: CHEBI:15841 [Term] id: CHEBI:64624 name: microcin B17 def: "A 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence." [] synonym: "Val-Gly-Ile-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Ser-Cys-Gly-Gly-Gln-Gly-Gly-Gly-Cys-Gly-Gly-Cys-Ser-Asn-Gly-Cys-Ser-Gly-Gly-Asn-Gly-Gly-Ser-Gly-Gly-Ser-Gly-Ser-His-Ile" RELATED [ChEBI:] synonym: "VGIGGGGGGGGGGSCGGQGGGCGGCSNGCSGGNGGSGGSGSHI" RELATED [ChEBI:] synonym: "L-valylglycyl-L-isoleucylglycylglycylglycylglycylglycylglycylglycylglycylglycylglycyl-L-seryl-L-cysteinylglycylglycyl-L-glutaminylglycylglycylglycyl-L-cysteinylglycylglycyl-L-cysteinyl-L-seryl-L-asparaginylglycyl-L-cysteinyl-L-serylglycylglycyl-L-asparaginylglycylglycyl-L-serylglycylglycyl-L-serylglycyl-L-seryl-L-histidyl-L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C118H188N48O53S4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C118H188N48O53S4/c1-7-53(5)100(165-98(201)40-148-116(216)99(122)52(3)4)117(217)149-30-88(191)132-21-79(182)129-19-77(180)127-17-75(178)125-15-73(176)124-16-74(177)126-18-76(179)128-20-78(181)130-22-80(183)133-35-93(196)155-64(45-171)112(212)164-67(48-221)109(209)145-29-87(190)135-31-89(192)151-56(9-10-70(119)173)102(202)140-24-82(185)131-23-81(184)134-36-94(197)157-66(47-220)108(208)144-28-86(189)139-37-95(198)158-69(50-223)115(215)163-65(46-172)113(213)161-59(13-72(121)175)104(204)146-39-97(200)159-68(49-222)114(214)162-62(43-169)107(207)143-27-85(188)136-32-90(193)152-58(12-71(120)174)103(203)141-25-83(186)137-33-91(194)153-60(41-167)105(205)142-26-84(187)138-34-92(195)154-61(42-168)106(206)147-38-96(199)156-63(44-170)111(211)160-57(11-55-14-123-51-150-55)110(210)166-101(118(218)219)54(6)8-2/h14,51-54,56-69,99-101,167-172,220-223H,7-13,15-50,122H2,1-6H3,(H2,119,173)(H2,120,174)(H2,121,175)(H,123,150)(H,124,176)(H,125,178)(H,126,177)(H,127,180)(H,128,179)(H,129,182)(H,130,181)(H,131,185)(H,132,191)(H,133,183)(H,134,184)(H,135,190)(H,136,188)(H,137,186)(H,138,187)(H,139,189)(H,140,202)(H,141,203)(H,142,205)(H,143,207)(H,144,208)(H,145,209)(H,146,204)(H,147,206)(H,148,216)(H,149,217)(H,151,192)(H,152,193)(H,153,194)(H,154,195)(H,155,196)(H,156,199)(H,157,197)(H,158,198)(H,159,200)(H,160,211)(H,161,213)(H,162,214)(H,163,215)(H,164,212)(H,165,201)(H,166,210)(H,218,219)/t53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,99-,100-,101-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWKTZRJGMZNFS-IGRUFWJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21235262 "PubMed citation" xref: CiteXplore:21628468 "PubMed citation" xref: CiteXplore:3329729 "PubMed citation" xref: CiteXplore:8183941 "PubMed citation" xref: Reaxys:21321681 "Reaxys Registry Number" xref: CiteXplore:2989247 "PubMed citation" xref: CiteXplore:8895467 "PubMed citation" xref: CiteXplore:3086495 "PubMed citation" xref: CiteXplore:3034869 "PubMed citation" xref: CiteXplore:11222617 "PubMed citation" xref: CiteXplore:3519858 "PubMed citation" xref: CiteXplore:21429787 "PubMed citation" xref: CiteXplore:2993228 "PubMed citation" xref: CiteXplore:11571616 "PubMed citation" is_a: CHEBI:64627 relationship: has_role CHEBI:59517 [Term] id: CHEBI:25905 name: peptide hormone def: "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine." [] synonym: "peptide hormones" RELATED [ChEBI:] synonym: "polypeptide hormone" RELATED [ChEBI:] is_a: CHEBI:16670 relationship: has_role CHEBI:24621 [Term] id: CHEBI:48433 name: angiotensin is_a: CHEBI:25905 [Term] id: CHEBI:48432 name: angiotensin II synonym: "ang II" RELATED [IUPHAR:] synonym: "angiotensinum II" RELATED INN [ChemIDplus:] synonym: "1-8-angiotensin I" RELATED [ChemIDplus:] synonym: "angiotensina II" RELATED INN [ChemIDplus:] xref: ChemIDplus:11128-99-7 "CAS Registry Number" is_a: CHEBI:48433 relationship: has_role CHEBI:50514 [Term] id: CHEBI:2719 name: Ile(5)-angiotensin II def: "An angiotensin II that has formula C50H71N13O12." [] synonym: "angiotensin II (mouse)" RELATED [ChemIDplus:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine" RELATED [ChemIDplus:] synonym: "angiotensin II (human)" RELATED [ChemIDplus:] synonym: "Asp-Arg-Val-Tyr-Ile-His-Pro-Phe" RELATED [JCBN:] synonym: "5-L-isoleucineangiotensin II" RELATED [ChemIDplus:] synonym: "5-isoleucine-angiotensin II" RELATED [ChemIDplus:] synonym: "Angiotensin II" RELATED [KEGG COMPOUND:] synonym: "human angiotensin II" RELATED [ChemIDplus:] synonym: "angiotensin II" RELATED INN [ChemIDplus:] synonym: "isoleucine(5)-angiotensin II" RELATED [ChemIDplus:] synonym: "C50H71N13O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZGUSIXMZVURDU-JZXHSEFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:11128-99-7 "CAS Registry Number" xref: ChemIDplus:4474-91-3 "CAS Registry Number" xref: ChEMBL:529156 "ChEMBL COMPOUND" xref: Beilstein:4289487 "Beilstein Registry Number" xref: PDB:1N9V "PDB" xref: KEGG COMPOUND:C02135 "KEGG COMPOUND" is_a: CHEBI:48432 relationship: is_tautomer_of CHEBI:58506 [Term] id: CHEBI:48434 name: Val(5)-angiotensin II def: "An angiotensin II that has formula C49H69N13O12." [] synonym: "Asp-Arg-Val-Tyr-Val-His-Pro-Phe" RELATED [JCBN:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "bovine angiotensin II" RELATED [ChEBI:] synonym: "C49H69N13O12" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLPUTBDZNNXHCO-CGHBYZBKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:110633 "ChEMBL COMPOUND" xref: Beilstein:8184975 "Beilstein Registry Number" is_a: CHEBI:48432 [Term] id: CHEBI:55438 name: Ile(5)-angiotensin II (1-7) def: "An angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro." [] synonym: "8-Des-phe-angiotensin II" RELATED [ChemIDplus:] synonym: "Angiotensin I (1-7)" RELATED [ChemIDplus:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Angiotensin II (1-7)" RELATED [ChemIDplus:] synonym: "Angiotensin II (1-7) heptapeptide" RELATED [ChemIDplus:] synonym: "Angiotensin (1-7)" RELATED [KEGG COMPOUND:] synonym: "C41H62N12O11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVHLMTREZMEJCG-GDTLVBQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51833-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C15850 "KEGG COMPOUND" xref: Beilstein:8753045 "Beilstein Registry Number" xref: ChemIDplus:39386-80-6 "CAS Registry Number" is_a: CHEBI:48433 relationship: has_role CHEBI:35620 relationship: is_tautomer_of CHEBI:58922 [Term] id: CHEBI:3892 name: corticotropin def: "A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency." [] synonym: "ACTH" RELATED [KEGG COMPOUND:] synonym: "Corticotropin" EXACT [KEGG COMPOUND:] synonym: "corticotrofina" RELATED INN [ChemIDplus:] synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyl-L-alpha-aspartylglycyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-alanyl-L-alpha-glutamyl-L-alanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-alpha-glutamyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "cortrophin" RELATED [ChemIDplus:] synonym: "SYSMEHFRWGKPVGKKRRPVKVYPDGAEDQLAEAFPLEF" RELATED [DrugBank:] synonym: "corticotrophinum" RELATED INN [ChemIDplus:] synonym: "adrenocorticotropin" RELATED [ChemIDplus:] synonym: "corticotrophine" RELATED INN [ChemIDplus:] synonym: "Adrenocorticotropic hormone" RELATED [KEGG COMPOUND:] synonym: "corticotropin" RELATED INN [ChemIDplus:] synonym: "C207H308N56O58S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDLFZVILOHSSID-OVLDLUHVSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01285 "DrugBank" xref: KEGG COMPOUND:9002-60-2 "CAS Registry Number" xref: KEGG DRUG:D00146 "KEGG DRUG" xref: KEGG COMPOUND:C02017 "KEGG COMPOUND" xref: ChemIDplus:9002-60-2 "CAS Registry Number" is_a: CHEBI:15841 is_a: CHEBI:25905 relationship: has_role CHEBI:33295 is_a: CHEBI:33694 [Term] id: CHEBI:63626 name: tesamorelin def: "A polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors." [] synonym: "N-[(3E)-hex-3-enoyl]-L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-alanyl-L-isoleucyl-L-phenylalanyl-L-threonyl-L-asparaginyl-L-seryl-L-tyrosyl-L-arginyl-L-lysyl-L-valyl-L-leucylglycyl-L-glutaminyl-L-leucyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-leucyl-L-glutaminyl-L-alpha-aspartyl-L-isoleucyl-L-methionyl-L-seryl-L-arginyl-L-glutaminyl-L-glutaminylglycyl-L-glutaminyl-L-seryl-L-asparaginyl-L-glutaminyl-L-arginylglycyl-L-alanyl-L-arginyl-L-alanyl-L-arginyl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3E)-1-oxo-3-hexenyl]Somatoliberin (human pancreatic islet)" RELATED [ChEBI:] synonym: "GHRH(1-44)" RELATED [ChEBI:] synonym: "N-[(3E)-hex-3-enoyl]-Tyr-Ala-Asp-Ala-Ile-Phe-Thr-Asn-Ser-Tyr-Arg--Lys-Val-Leu-Gly-Gln-Leu-Ser-Ala-Arg-Lys-Leu-Leu-Gln-Asp-Ile-Met-Ser-Arg-Gln-Gln-Gly-Glu-Ser-Asn-Gln-Glu-Arg-Gly-Ala-Arg-Ala-Arg-Leu-NH2" RELATED [JCBN:] synonym: "C216H360N72O63S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C216H360N72O63S/c1-25-28-30-53-161(304)256-142(90-118-54-58-120(294)59-55-118)193(334)251-114(21)175(316)271-147(94-165(308)309)194(335)252-115(22)176(317)286-168(109(16)26-2)209(350)279-144(89-117-43-31-29-32-44-117)201(342)288-170(116(23)293)210(351)280-146(93-160(226)303)200(341)284-152(102-292)205(346)275-143(91-119-56-60-121(295)61-57-119)198(339)263-128(51-41-81-244-215(236)237)182(323)262-124(46-34-36-76-218)192(333)285-167(108(14)15)207(348)278-138(85-104(6)7)179(320)248-98-164(307)254-131(63-69-154(220)297)186(327)273-141(88-107(12)13)197(338)283-149(99-289)203(344)253-113(20)174(315)258-126(49-39-79-242-213(232)233)181(322)261-123(45-33-35-75-217)185(326)272-140(87-106(10)11)196(337)274-139(86-105(8)9)195(336)267-135(67-73-158(224)301)190(331)277-148(95-166(310)311)202(343)287-169(110(17)27-3)208(349)269-136(74-83-352-24)191(332)282-150(100-290)204(345)264-129(52-42-82-245-216(238)239)183(324)266-133(65-71-156(222)299)189(330)265-130(62-68-153(219)296)178(319)247-97-163(306)255-132(64-70-155(221)298)187(328)281-151(101-291)206(347)276-145(92-159(225)302)199(340)268-134(66-72-157(223)300)188(329)260-122(47-37-77-240-211(228)229)177(318)246-96-162(305)249-111(18)172(313)257-125(48-38-78-241-212(230)231)180(321)250-112(19)173(314)259-127(50-40-80-243-214(234)235)184(325)270-137(171(227)312)84-103(4)5/h28-32,43-44,54-61,103-116,122-152,167-170,289-295H,25-27,33-42,45-53,62-102,217-218H2,1-24H3,(H2,219,296)(H2,220,297)(H2,221,298)(H2,222,299)(H2,223,300)(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,312)(H,246,318)(H,247,319)(H,248,320)(H,249,305)(H,250,321)(H,251,334)(H,252,335)(H,253,344)(H,254,307)(H,255,306)(H,256,304)(H,257,313)(H,258,315)(H,259,314)(H,260,329)(H,261,322)(H,262,323)(H,263,339)(H,264,345)(H,265,330)(H,266,324)(H,267,336)(H,268,340)(H,269,349)(H,270,325)(H,271,316)(H,272,326)(H,273,327)(H,274,337)(H,275,346)(H,276,347)(H,277,331)(H,278,348)(H,279,350)(H,280,351)(H,281,328)(H,282,332)(H,283,338)(H,284,341)(H,285,333)(H,286,317)(H,287,343)(H,288,342)(H,308,309)(H,310,311)(H4,228,229,240)(H4,230,231,241)(H4,232,233,242)(H4,234,235,243)(H4,236,237,244)(H4,238,239,245)/b30-28+/t109?,110?,111-,112-,113-,114-,115-,116?,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,167-,168-,169-,170-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LAJJBLZKAIOLRM-YHAVXTEWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22096409 "PubMed citation" xref: CiteXplore:21668043 "PubMed citation" xref: CiteXplore:21687371 "PubMed citation" xref: CiteXplore:20554713 "PubMed citation" xref: CiteXplore:21516030 "PubMed citation" xref: CiteXplore:21283099 "PubMed citation" xref: CiteXplore:22050344 "PubMed citation" xref: CiteXplore:21591600 "PubMed citation" xref: CiteXplore:20943777 "PubMed citation" xref: CiteXplore:21695284 "PubMed citation" xref: CiteXplore:20101189 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:25905 [Term] id: CHEBI:64121 name: P-factor def: "A polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus." [] synonym: "TYADFLRAYQSWNTFVNPARPNL" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl-L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-arginyl-L-alanyl-L-tyrosyl-L-glutaminyl-L-seryl-L-tryptophyl-L-asparaginyl-L-threonyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-prolyl-L-alpha-aspartyl-L-arginyl-L-prolyl-L-asparaginyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu" EXACT IUPAC_NAME [IUPAC:] synonym: "C128H182N34O37" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C128H182N34O37/c1-61(2)47-80(148-111(183)83(49-68-23-13-11-14-24-68)149-115(187)88(57-99(172)173)147-105(177)65(8)142-108(180)81(154-121(193)101(133)66(9)164)51-70-33-37-73(166)38-34-70)109(181)143-77(29-19-43-138-127(134)135)106(178)141-64(7)104(176)146-82(52-71-35-39-74(167)40-36-71)110(182)144-78(41-42-95(129)168)107(179)158-92(60-163)118(190)150-85(53-72-59-140-76-28-18-17-27-75(72)76)112(184)151-87(55-97(131)170)117(189)160-103(67(10)165)123(195)155-84(50-69-25-15-12-16-26-69)116(188)159-102(63(5)6)122(194)156-90(56-98(132)171)125(197)162-46-22-32-94(162)120(192)153-89(58-100(174)175)114(186)145-79(30-20-44-139-128(136)137)124(196)161-45-21-31-93(161)119(191)152-86(54-96(130)169)113(185)157-91(126(198)199)48-62(3)4/h11-18,23-28,33-40,59,61-67,77-94,101-103,140,163-167H,19-22,29-32,41-58,60,133H2,1-10H3,(H2,129,168)(H2,130,169)(H2,131,170)(H2,132,171)(H,141,178)(H,142,180)(H,143,181)(H,144,182)(H,145,186)(H,146,176)(H,147,177)(H,148,183)(H,149,187)(H,150,190)(H,151,184)(H,152,191)(H,153,192)(H,154,193)(H,155,195)(H,156,194)(H,157,185)(H,158,179)(H,159,188)(H,160,189)(H,172,173)(H,174,175)(H,198,199)(H4,134,135,138)(H4,136,137,139)/t64-,65-,66+,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUNBMBVWKORSGN-TYEKWLQESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:8314086 "PubMed citation" is_a: CHEBI:15841 is_a: CHEBI:25905 is_a: CHEBI:33694 [Term] id: CHEBI:5391 name: glucagon def: "A 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence." [] synonym: "glucagon" RELATED INN [ChemIDplus:] synonym: "HSQGTFTSDYSKYLDSRRAQDFVQWLMNT" RELATED [ChEBI:] synonym: "Glucagon" EXACT [KEGG COMPOUND:] synonym: "Glucagone" RELATED [ChemIDplus:] synonym: "His-ser-glu(nh2)-gly-thr-phe-thr-ser-asp-tyr-ser-lys-tyr-leu-asp-ser-arg-arg-ala-glu(NH2)-asp-phe-val-glu(NH2)-trp-leu-met-asp(NH2)-thr" RELATED [ChemIDplus:] synonym: "glucagonum" RELATED INN [ChemIDplus:] synonym: "His-Ser-Gln-Gly-Thr-Phe-Thr-Ser-Asp-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr" RELATED [ChEBI:] synonym: "L-histidyl-L-seryl-L-glutaminylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-tyrosyl-L-seryl-L-lysyl-L-tyrosyl-L-leucyl-L-alpha-aspartyl-L-seryl-L-arginyl-L-arginyl-L-alanyl-L-glutaminyl-L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-glutaminyl-L-tryptophyl-L-leucyl-L-methionyl-L-asparaginyl-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C153H225N43O49S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASNOZXLGMXCHN-ZLPAWPGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01501 "KEGG COMPOUND" xref: DrugBank:DB00040 "DrugBank" xref: CiteXplore:22227186 "PubMed citation" xref: CiteXplore:21940356 "PubMed citation" xref: CiteXplore:22294753 "PubMed citation" xref: CiteXplore:22318544 "PubMed citation" xref: CiteXplore:22438981 "PubMed citation" xref: KEGG COMPOUND:9007-92-5 "CAS Registry Number" xref: ChemIDplus:9007-92-5 "CAS Registry Number" xref: CiteXplore:22286080 "PubMed citation" xref: CiteXplore:22154917 "PubMed citation" xref: CiteXplore:22454291 "PubMed citation" xref: KEGG DRUG:D00116 "KEGG DRUG" xref: ChemIDplus:16941-32-5 "CAS Registry Number" xref: CiteXplore:22014161 "PubMed citation" xref: CiteXplore:22214853 "PubMed citation" xref: ChEMBL:140542 "ChEMBL COMPOUND" xref: Wikipedia:Glucagon "Wikipedia" xref: CiteXplore:22399501 "PubMed citation" xref: CiteXplore:22167521 "PubMed citation" xref: Reaxys:13191924 "Reaxys Registry Number" xref: CiteXplore:22166985 "PubMed citation" xref: CiteXplore:22334714 "PubMed citation" is_a: CHEBI:25905 [Term] id: CHEBI:15841 name: polypeptide alt_id: CHEBI:14860 alt_id: CHEBI:8314 def: "A peptide containing ten or more amino acid residues." [] synonym: "polipeptido" RELATED [ChEBI:] synonym: "polypeptides" EXACT IUPAC_NAME [IUPAC:] synonym: "Polypeptid" RELATED [ChEBI:] synonym: "polypeptide" EXACT [UniProt:] synonym: "Polypeptide" EXACT [KEGG COMPOUND:] synonym: "C4H6N2O3R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00403 "KEGG COMPOUND" is_a: CHEBI:16670 is_a: CHEBI:33839 [Term] id: CHEBI:16541 name: protein polypeptide chain alt_id: CHEBI:8526 def: "A naturally occurring polypeptide synthesized at the ribosome." [] synonym: "polypeptide chain" RELATED [ChEBI:] synonym: "protein polypeptide chains" RELATED [ChEBI:] synonym: "Protein" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00017 "KEGG COMPOUND" relationship: has_part CHEBI:33700 is_a: CHEBI:15841 [Term] id: CHEBI:36080 name: protein alt_id: CHEBI:13677 alt_id: CHEBI:14911 def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." [] synonym: "[protein]" RELATED [UniProt:] synonym: "proteins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33695 relationship: has_part CHEBI:16541 [Term] id: CHEBI:38560 name: simple protein synonym: "simple proteins" RELATED [ChEBI:] is_a: CHEBI:36080 [Term] id: CHEBI:13850 name: apoprotein def: "An apoprotein is a protein devoid of its characteristic prosthetic group or metal." [] synonym: "apoprotein" EXACT [UniProt:] synonym: "apoproteins" RELATED [ChEBI:] synonym: "apoprotein" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38560 [Term] id: CHEBI:2784 name: Apoferritin is_a: CHEBI:13850 [Term] id: CHEBI:2786 name: Apotransferrin is_a: CHEBI:13850 [Term] id: CHEBI:15697 name: apocytochrome c alt_id: CHEBI:13849 alt_id: CHEBI:2782 is_a: CHEBI:13850 [Term] id: CHEBI:39015 name: apolipoprotein def: "Protein component on the surface of lipoprotein." [] synonym: "apolipoproteins" RELATED [ChEBI:] is_a: CHEBI:13850 [Term] id: CHEBI:6495 name: lipoprotein def: "A clathrate complex consisting of a lipid enwrapped in a protein host without covalent binding in such a way that the complex has a hydrophilic outer surface consisting of all the protein and the polar ends of any phospholipids." [] synonym: "Lipoprotein" EXACT [KEGG COMPOUND:] synonym: "lipoproteins" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01834 "KEGG COMPOUND" is_a: CHEBI:33837 relationship: has_part CHEBI:39015 is_a: CHEBI:39024 [Term] id: CHEBI:39025 name: high-density lipoprotein def: "A class of lipoproteins of small size (4-13 nm) and dense (greater than 1.063 g/ml) particles. They are synthesized in the liver without a lipid core, accumulate cholesterol esters from peripheral tissues and transport them to the liver for re-utilization or elimination from the body (the reverse cholesterol transport)." [] synonym: "high-density lipoproteins" RELATED [ChEBI:] synonym: "HDL" RELATED [ChEBI:] synonym: "alpha-lipoproteins" RELATED [ChEBI:] is_a: CHEBI:6495 relationship: has_part CHEBI:47775 [Term] id: CHEBI:39026 name: low-density lipoprotein def: "A class of lipoproteins of small size (18-25 nm) and low density (1.019-1.063 g/ml) particles with a core composed mainly of cholesterol esters and smaller amounts of triglycerides. The surface monolayer consists mostly of phospholipids, a single copy of apolipoprotein B-100, and free cholesterol molecules. The main function of LDL is to transport cholesterol and cholesterol esters from the liver. Excessive levels are associated with cardiovascular disease." [] synonym: "low-density lipoproteins" RELATED [ChEBI:] synonym: "beta-lipoproteins" RELATED [ChEBI:] synonym: "LDL" RELATED [ChEBI:] xref: CiteXplore:15913955 "PubMed citation" xref: CiteXplore:19349632 "PubMed citation" xref: CiteXplore:15583011 "PubMed citation" xref: CiteXplore:11082530 "PubMed citation" is_a: CHEBI:6495 relationship: has_part CHEBI:47774 [Term] id: CHEBI:39027 name: very-low-density lipoprotein def: "A class of lipoproteins of large size (30-80 nm), very low density (0.93-1.006 g/ml) particles with a core composed mainly of triglycerides and a surface monolayer of phospholipids and cholesterol into which are imbedded the apolipoproteins B, E, and C. VLDL facilitate the transport of endogenously made triglycerides to extrahepatic tissues." [] synonym: "VLDL" RELATED [ChEBI:] synonym: "pre-beta-lipoproteins" RELATED [ChEBI:] synonym: "very-low-density lipoproteins" RELATED [ChEBI:] is_a: CHEBI:6495 relationship: has_part CHEBI:47773 relationship: has_part CHEBI:47776 [Term] id: CHEBI:60151 name: oxidised LDL def: "An oxidised form of low-density lipoprotein (LDL), regulated in vivo by a complex set of biochemical reactions and chiefly stimulated by the presence of necrotic cell debris and free radicals in the endothelium." [] synonym: "oxidized LDL" RELATED [ChEBI:] synonym: "oxidised low-density lipoproteins" RELATED [ChEBI:] synonym: "oxidized low-density lipoproteins" RELATED [ChEBI:] synonym: "oxidised low-density lipoprotein" RELATED [ChEBI:] synonym: "OxLDL" RELATED [ChEBI:] synonym: "oxidized low-density lipoprotein" RELATED [ChEBI:] xref: CiteXplore:20187701 "PubMed citation" xref: CiteXplore:2248433 "PubMed citation" xref: CiteXplore:11181467 "PubMed citation" xref: CiteXplore:15913955 "PubMed citation" xref: CiteXplore:11356183 "PubMed citation" xref: CiteXplore:15583011 "PubMed citation" is_a: CHEBI:6495 [Term] id: CHEBI:15033 name: thioredoxin synonym: "thioredoxins" RELATED [ChEBI:] xref: ChemIDplus:52500-60-4 "CAS Registry Number" is_a: CHEBI:38560 [Term] id: CHEBI:15967 name: thioredoxin dithiol alt_id: CHEBI:9565 alt_id: CHEBI:15239 synonym: "Thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Reduced thioredoxin" RELATED [KEGG COMPOUND:] synonym: "thioredoxin" RELATED [UniProt:] synonym: "C6H9NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:52500-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C00342 "KEGG COMPOUND" is_a: CHEBI:15033 is_a: CHEBI:17999 [Term] id: CHEBI:18191 name: thioredoxin disulfide alt_id: CHEBI:7845 alt_id: CHEBI:14726 alt_id: CHEBI:15240 synonym: "Thioredoxin disulfide" EXACT [KEGG COMPOUND:] synonym: "Oxidized thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Thioredoxin sulfide" RELATED [KEGG COMPOUND:] synonym: "C6H7NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00343 "KEGG COMPOUND" is_a: CHEBI:15033 is_a: CHEBI:16249 [Term] id: CHEBI:48465 name: glutaredoxin is_a: CHEBI:38560 [Term] id: CHEBI:48466 name: glutaredoxin disulfide alt_id: CHEBI:7839 alt_id: CHEBI:14325 is_a: CHEBI:16249 is_a: CHEBI:48465 [Term] id: CHEBI:48464 name: glutaredoxin dithiol alt_id: CHEBI:14324 alt_id: CHEBI:8795 is_a: CHEBI:48465 is_a: CHEBI:17999 [Term] id: CHEBI:17999 name: protein dithiol alt_id: CHEBI:14942 alt_id: CHEBI:14953 alt_id: CHEBI:8566 synonym: "[protein]-dithiol" RELATED [UniProt:] synonym: "protein dithiols" RELATED [ChEBI:] synonym: "Protein dithiol" EXACT [KEGG COMPOUND:] synonym: "C7H11N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02315 "KEGG COMPOUND" is_a: CHEBI:36080 [Term] id: CHEBI:5932 name: insulin dithiol is_a: CHEBI:17999 [Term] id: CHEBI:16249 name: protein disulfide alt_id: CHEBI:14941 alt_id: CHEBI:8565 alt_id: CHEBI:14952 synonym: "[protein]-disulfide" RELATED [UniProt:] synonym: "Protein disulfide" EXACT [KEGG COMPOUND:] synonym: "protein disulfides" RELATED [ChEBI:] synonym: "C7H9N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02582 "KEGG COMPOUND" is_a: CHEBI:36080 [Term] id: CHEBI:5931 name: insulin is_a: CHEBI:16249 [Term] id: CHEBI:15358 name: histone alt_id: CHEBI:14402 alt_id: CHEBI:5734 synonym: "[histone]" RELATED [UniProt:] synonym: "Histone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01429 "KEGG COMPOUND" xref: KEGG COMPOUND:37244-51-2 "CAS Registry Number" is_a: CHEBI:36080 [Term] id: CHEBI:13534 name: acyl-carrier protein synonym: "ACP" RELATED [ChEBI:] synonym: "[acyl-carrier protein]" RELATED [UniProt:] is_a: CHEBI:36080 [Term] id: CHEBI:18359 name: holo-[acyl-carrier protein] alt_id: CHEBI:2458 alt_id: CHEBI:14405 synonym: "Acyl-carrier protein" RELATED [KEGG COMPOUND:] synonym: "ACP" RELATED [KEGG COMPOUND:] synonym: "[Acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "holo-[acyl-carrier protein]" EXACT [UniProt:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00229 "KEGG COMPOUND" is_a: CHEBI:13534 [Term] id: CHEBI:16139 name: apo-[acyl-carrier protein] alt_id: CHEBI:13845 alt_id: CHEBI:2776 synonym: "Apo-[acyl-carrier-protein]" RELATED [KEGG COMPOUND:] synonym: "apo-[acyl-carrier protein]" EXACT [UniProt:] xref: KEGG COMPOUND:C03688 "KEGG COMPOUND" is_a: CHEBI:13534 [Term] id: CHEBI:16018 name: acyl-[acyl-carrier protein] alt_id: CHEBI:13728 alt_id: CHEBI:2457 synonym: "acyl-[acyl-carrier protein]" EXACT [UniProt:] synonym: "Acyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "Long-chain-acyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "C3H4OSR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00173 "KEGG COMPOUND" is_a: CHEBI:13534 [Term] id: CHEBI:17093 name: acetyl-[acyl-carrier protein] alt_id: CHEBI:13713 alt_id: CHEBI:2409 synonym: "Acetyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "C2H3OSR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03939 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:40574 [Term] id: CHEBI:17330 name: carboxyacetyl-[acyl-carrier protein] alt_id: CHEBI:14566 alt_id: CHEBI:6662 synonym: "Malonyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "C3H3O3SR" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01209 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:50650 [Term] id: CHEBI:50651 name: myristoyl-[acyl-carrier protein] alt_id: CHEBI:7059 alt_id: CHEBI:9476 synonym: "Tetradecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "Tetradecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "C14H27OSR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05761 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:25456 [Term] id: CHEBI:5697 name: palmitoyl-[acyl-carrier protein] synonym: "Hexadecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Hexadecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "C16H31OSR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMFA07060040 "LIPID MAPS instance" xref: KEGG COMPOUND:C05764 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:45021 [Term] id: CHEBI:7725 name: octanoyl-[acyl-carrier protein] synonym: "Octanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Octanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "C8H15OSR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05752 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07060010 "LIPID MAPS instance" is_a: CHEBI:16018 relationship: has_part CHEBI:25650 [Term] id: CHEBI:4349 name: decanoyl-[acyl-carrier protein] synonym: "Decanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "Decanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "C10H19OSR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05755 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07060013 "LIPID MAPS instance" is_a: CHEBI:16018 relationship: has_part CHEBI:23574 [Term] id: CHEBI:58107 name: carboxylatoacetyl-[acyl-carrier protein] synonym: "C3H2O3SR" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:16018 [Term] id: CHEBI:2393 name: acetoacetyl-[acp] def: "An acyl-[acyl-carrier protein] where the acyl group is specified as acetoacetyl." [] synonym: "acetoacetyl-[acyl-carrier protein]" RELATED [UniProt:] synonym: "Acetoacetyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "Acetoacetyl-[acp]" EXACT [KEGG COMPOUND:] synonym: "C4H5O2SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05744 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:48051 [Term] id: CHEBI:1639 name: 3-oxopalmitoyl-[acyl-carrier protein] def: "An acyl-[acyl-carrier protein] where the acyl group is specified as 3-oxopamitoyl." [] synonym: "3-Oxohexadecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "3-Oxohexadecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "C16H29O2SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMFA07060019 "LIPID MAPS instance" xref: KEGG COMPOUND:C05762 "KEGG COMPOUND" is_a: CHEBI:16018 relationship: has_part CHEBI:62816 [Term] id: CHEBI:60425 name: amyloid fibril def: "Insoluble fibrous protein aggregates exhibiting beta sheet structure." [] is_a: CHEBI:36080 [Term] id: CHEBI:33837 name: conjugated protein def: "Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion." [] synonym: "complex protein" RELATED [COMe:] synonym: "conjugated proteins" EXACT IUPAC_NAME [IUPAC:] xref: COMe:PRX000001 "COMe" is_a: CHEBI:36080 [Term] id: CHEBI:35134 name: metalloprotein synonym: "metalloprotein" EXACT [COMe:] synonym: "metalloproteine" RELATED [ChEBI:] synonym: "metalloproteins" RELATED [ChEBI:] xref: COMe:PRX000002 "COMe" is_a: CHEBI:33837 [Term] id: CHEBI:35136 name: iron protein synonym: "iron-containing proteins" RELATED [ChEBI:] synonym: "iron protein" EXACT [COMe:] synonym: "iron proteins" RELATED [ChEBI:] xref: COMe:PRX000004 "COMe" is_a: CHEBI:35134 [Term] id: CHEBI:35135 name: iron-sulfur protein def: "A protein in which iron is coordinated with cysteine sulfur and also with inorganic sulfur." [] synonym: "Fe-S protein" RELATED [ChEBI:] synonym: "Fe-S proteins" RELATED [ChEBI:] synonym: "iron-sulphur protein" RELATED [COMe:] synonym: "iron-sulfur proteins" EXACT IUPAC_NAME [IUPAC:] xref: COMe:PRX000007 "COMe" is_a: CHEBI:35136 relationship: has_part CHEBI:30408 [Term] id: CHEBI:5017 name: ferredoxin def: "A protein containing more than one iron and acid-labile sulfur, that displays electron-transfer activity but not classical enzyme function." [] synonym: "ferredoxin" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:9040-09-9 "CAS Registry Number" xref: KEGG COMPOUND:C01695 "KEGG COMPOUND" is_a: CHEBI:35135 [Term] id: CHEBI:17908 name: oxidized ferredoxin alt_id: CHEBI:14717 alt_id: CHEBI:7836 synonym: "oxidised ferredoxin" RELATED [ChEBI:] synonym: "Oxidized ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00139 "KEGG COMPOUND" is_a: CHEBI:5017 [Term] id: CHEBI:16341 name: oxidized adrenodoxin alt_id: CHEBI:14714 alt_id: CHEBI:7832 is_a: CHEBI:48962 is_a: CHEBI:17908 [Term] id: CHEBI:17673 name: oxidized putidaredoxin alt_id: CHEBI:14724 alt_id: CHEBI:7843 is_a: CHEBI:17644 is_a: CHEBI:17908 [Term] id: CHEBI:17513 name: reduced ferredoxin alt_id: CHEBI:8792 alt_id: CHEBI:15024 synonym: "Reduced ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00138 "KEGG COMPOUND" is_a: CHEBI:5017 [Term] id: CHEBI:16906 name: reduced adrenodoxin alt_id: CHEBI:8786 alt_id: CHEBI:15019 synonym: "Reduced adrenal ferredoxin" RELATED [KEGG COMPOUND:] synonym: "reduced adrenal ferredoxin" RELATED [UniProt:] xref: KEGG COMPOUND:C00662 "KEGG COMPOUND" is_a: CHEBI:48962 is_a: CHEBI:17513 [Term] id: CHEBI:14971 name: reduced putidaredoxin is_a: CHEBI:17644 is_a: CHEBI:17513 [Term] id: CHEBI:1176 name: Fe2S2 ferredoxin def: "A ferredoxin compound having a [Fe2S2] cluster as the active centre, where the iron atoms are tetrahedrally coordinated both by inorganic sulfur atoms and by sulfurs provided by four conserved cysteine (Cys) residues." [] synonym: "2-Iron ferredoxin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02503 "KEGG COMPOUND" xref: COMe:PRX000058 "COMe" is_a: CHEBI:5017 [Term] id: CHEBI:48961 name: adrenodoxin-type ferredoxin is_a: CHEBI:1176 [Term] id: CHEBI:17644 name: putidaredoxin alt_id: CHEBI:8649 is_a: CHEBI:48961 [Term] id: CHEBI:48962 name: adrenodoxin is_a: CHEBI:48961 [Term] id: CHEBI:35137 name: hemoprotein def: "Conjugated proteins containing heme as the prosthetic group." [] synonym: "heme protein" RELATED [ChEBI:] synonym: "haem protein" RELATED [COMe:] synonym: "Haemprotein" RELATED [ChEBI:] synonym: "haemoprotein" RELATED [ChEBI:] synonym: "hemoproteins" RELATED [ChEBI:] synonym: "Haemoprotein" RELATED [ChEBI:] synonym: "hemeproteins" RELATED [IUBMB:] synonym: "hemoprotein" EXACT [ChEBI:] xref: COMe:PRX000008 "COMe" is_a: CHEBI:35136 relationship: has_part CHEBI:30413 [Term] id: CHEBI:4056 name: cytochrome def: "A cytochrome is a hemoprotein whose characteristic mode of action involves transfer of reducing equivalents associated with a reversible change in oxidation state of the prosthetic group. Formally, this redox change involves a single-electron, reversible equilibrium between the Fe(II) and Fe(III) states of the central iron atom." [] synonym: "Cytochrome" EXACT [KEGG COMPOUND:] synonym: "cytochromes" EXACT IUPAC_NAME [IUPAC:] synonym: "cytochrome" EXACT [COMe:] synonym: "cytochromes" RELATED [ChEBI:] xref: COMe:PRX000147 "COMe" xref: KEGG COMPOUND:C01679 "KEGG COMPOUND" is_a: CHEBI:35137 [Term] id: CHEBI:38551 name: cytochrome b synonym: "cytochrome b" EXACT [COMe:] synonym: "b-type cytochrome" RELATED [ChEBI:] xref: COMe:PRX000153 "COMe" is_a: CHEBI:4056 [Term] id: CHEBI:38550 name: cytochrome b1 is_a: CHEBI:38551 [Term] id: CHEBI:16762 name: ferrocytochrome b1 alt_id: CHEBI:5036 alt_id: CHEBI:14250 synonym: "Ferrocytochrome b1" EXACT [KEGG COMPOUND:] synonym: "ferrocytochrome b1" EXACT [UniProt:] xref: KEGG COMPOUND:C00998 "KEGG COMPOUND" is_a: CHEBI:38550 is_a: CHEBI:5034 [Term] id: CHEBI:16748 name: ferricytochrome b1 alt_id: CHEBI:14244 alt_id: CHEBI:14237 alt_id: CHEBI:5024 synonym: "Ferricytochrome b1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00995 "KEGG COMPOUND" is_a: CHEBI:38550 is_a: CHEBI:5022 [Term] id: CHEBI:38553 name: cytochrome b5 synonym: "cytochrome b5" EXACT [UniProt:] xref: COMe:PRX000121 "COMe" is_a: CHEBI:38551 [Term] id: CHEBI:18097 name: ferricytochrome b5 alt_id: CHEBI:14238 alt_id: CHEBI:14243 alt_id: CHEBI:5025 synonym: "Ferricytochrome b5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00996 "KEGG COMPOUND" is_a: CHEBI:38553 is_a: CHEBI:5022 [Term] id: CHEBI:16518 name: ferrocytochrome b5 alt_id: CHEBI:5037 alt_id: CHEBI:14251 synonym: "Ferrocytochrome b5" EXACT [KEGG COMPOUND:] is_a: CHEBI:38553 is_a: CHEBI:5034 [Term] id: CHEBI:38555 name: cytochrome b-561 synonym: "cytochrome b561" RELATED [ChEBI:] is_a: CHEBI:38551 [Term] id: CHEBI:16078 name: ferricytochrome b-561 alt_id: CHEBI:14236 alt_id: CHEBI:5023 synonym: "ferricytochrome b561" RELATED [ChEBI:] synonym: "ferricytochrome b-561" EXACT [UniProt:] synonym: "Ferricytochrome b-561" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05305 "KEGG COMPOUND" is_a: CHEBI:38555 is_a: CHEBI:5022 [Term] id: CHEBI:15910 name: ferrocytochrome b-561 alt_id: CHEBI:5035 alt_id: CHEBI:14249 synonym: "ferrocytochrome b561" RELATED [ChEBI:] synonym: "Ferrocytochrome b-561" EXACT [KEGG COMPOUND:] synonym: "ferrocytochrome b-561" EXACT [UniProt:] xref: KEGG COMPOUND:C05183 "KEGG COMPOUND" is_a: CHEBI:38555 is_a: CHEBI:5034 [Term] id: CHEBI:5034 name: ferrocytochrome b synonym: "Ferrocytochrome b" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06259 "KEGG COMPOUND" is_a: CHEBI:38551 is_a: CHEBI:15983 relationship: has_part CHEBI:17627 [Term] id: CHEBI:5022 name: ferricytochrome b synonym: "Ferricytochrome b" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06260 "KEGG COMPOUND" is_a: CHEBI:38551 is_a: CHEBI:15719 relationship: has_part CHEBI:36144 [Term] id: CHEBI:15719 name: ferricytochrome alt_id: CHEBI:14235 alt_id: CHEBI:5021 def: "Any cytochrome containing a ferriheme." [] synonym: "ferricytochrome" EXACT [UniProt:] synonym: "Ferricytochrome" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00923 "KEGG COMPOUND" is_a: CHEBI:4056 relationship: has_part CHEBI:38574 [Term] id: CHEBI:15983 name: ferrocytochrome alt_id: CHEBI:14248 alt_id: CHEBI:5033 def: "Any cytochrome containing a ferroheme." [] synonym: "ferrocytochrome" EXACT [UniProt:] synonym: "Ferrocytochrome" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00924 "KEGG COMPOUND" is_a: CHEBI:4056 relationship: has_part CHEBI:38573 [Term] id: CHEBI:16928 name: ferrocytochrome c alt_id: CHEBI:14256 alt_id: CHEBI:14253 alt_id: CHEBI:8789 alt_id: CHEBI:5038 synonym: "Reduced cytochrome c" RELATED [KEGG COMPOUND:] synonym: "Ferrocytochrome c" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00126 "KEGG COMPOUND" is_a: CHEBI:18070 is_a: CHEBI:15983 [Term] id: CHEBI:16707 name: ferrocytochrome c2 alt_id: CHEBI:14254 alt_id: CHEBI:5041 synonym: "ferrocytochrome c2" EXACT [UniProt:] synonym: "Ferrocytochrome c2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01000 "KEGG COMPOUND" is_a: CHEBI:16928 is_a: CHEBI:38557 [Term] id: CHEBI:17714 name: ferrocytochrome c3 alt_id: CHEBI:14255 alt_id: CHEBI:8790 alt_id: CHEBI:5042 synonym: "ferrocytochrome c3" EXACT [UniProt:] synonym: "Reduced cytochrome c3" RELATED [KEGG COMPOUND:] synonym: "Ferrocytochrome c3" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02684 "KEGG COMPOUND" is_a: CHEBI:16928 is_a: CHEBI:4069 [Term] id: CHEBI:5039 name: ferrocytochrome c-552.5 synonym: "Ferrocytochrome c-552.5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05184 "KEGG COMPOUND" is_a: CHEBI:16928 is_a: CHEBI:38558 [Term] id: CHEBI:15856 name: ferrocytochrome c-553 alt_id: CHEBI:14252 alt_id: CHEBI:5040 synonym: "ferrocytochrome c-553" EXACT [UniProt:] synonym: "Ferrocytochrome c-553" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01071 "KEGG COMPOUND" is_a: CHEBI:4066 is_a: CHEBI:16928 [Term] id: CHEBI:18070 name: cytochrome c alt_id: CHEBI:5745 alt_id: CHEBI:14407 alt_id: CHEBI:4062 alt_id: CHEBI:38552 synonym: "Holocytochrome c" RELATED [KEGG COMPOUND:] synonym: "holocytochrome c" RELATED [UniProt:] synonym: "Cytochrome C" EXACT [KEGG COMPOUND:] synonym: "c-type cytochrome" RELATED [ChEBI:] xref: COMe:PRX000154 "COMe" xref: KEGG COMPOUND:C02416 "KEGG COMPOUND" xref: KEGG COMPOUND:C00524 "KEGG COMPOUND" xref: KEGG COMPOUND:9007-43-6 "CAS Registry Number" is_a: CHEBI:4056 [Term] id: CHEBI:15991 name: ferricytochrome c alt_id: CHEBI:14245 alt_id: CHEBI:14240 alt_id: CHEBI:5026 synonym: "Ferricytochrome c" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00125 "KEGG COMPOUND" is_a: CHEBI:18070 [Term] id: CHEBI:5027 name: ferricytochrome c-552.5 synonym: "Ferricytochrome c-552.5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05310 "KEGG COMPOUND" is_a: CHEBI:38558 is_a: CHEBI:15991 [Term] id: CHEBI:16448 name: ferricytochrome c2 alt_id: CHEBI:14241 alt_id: CHEBI:5029 synonym: "ferricytochrome c2" EXACT [UniProt:] synonym: "Ferricytochrome c2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00997 "KEGG COMPOUND" is_a: CHEBI:15991 is_a: CHEBI:38557 [Term] id: CHEBI:15691 name: ferricytochrome c3 alt_id: CHEBI:5030 alt_id: CHEBI:14242 is_a: CHEBI:15991 is_a: CHEBI:4069 [Term] id: CHEBI:16951 name: ferricytochrome c-553 alt_id: CHEBI:14239 alt_id: CHEBI:5028 synonym: "ferricytochrome c-553" EXACT [UniProt:] synonym: "Ferricytochrome c-553" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01070 "KEGG COMPOUND" is_a: CHEBI:15991 is_a: CHEBI:4066 [Term] id: CHEBI:38558 name: cytochrome c-552.5 is_a: CHEBI:18070 [Term] id: CHEBI:4066 name: cytochrome c-553 is_a: CHEBI:18070 [Term] id: CHEBI:4069 name: cytochrome c3 synonym: "Cytochrome c3" EXACT [KEGG COMPOUND:] synonym: "cytochrome c3" EXACT [UniProt:] synonym: "tetrahaem cytochrome c3" RELATED [COMe:] xref: KEGG COMPOUND:C06012 "KEGG COMPOUND" xref: COMe:PRX000804 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:38557 name: cytochrome c2 is_a: CHEBI:18070 [Term] id: CHEBI:4067 name: cytochrome c1 synonym: "Cytochrome c1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:9035-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C02021 "KEGG COMPOUND" xref: COMe:PRX000247 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:38556 name: cytochrome f synonym: "cytochrome f" EXACT [COMe:] xref: COMe:PRX000248 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:5386 name: globin synonym: "pentacoordinate globin" RELATED [COMe:] synonym: "globins" RELATED [ChEBI:] synonym: "Globin" EXACT [KEGG COMPOUND:] xref: COMe:PRX000257 "COMe" xref: KEGG COMPOUND:C06258 "KEGG COMPOUND" is_a: CHEBI:35137 [Term] id: CHEBI:35143 name: hemoglobin synonym: "hemoglobin" EXACT [ChEBI:] synonym: "haemoglobin" RELATED [ChEBI:] synonym: "vertebrate haemoglobin" RELATED [COMe:] xref: COMe:PRX000321 "COMe" is_a: CHEBI:5386 [Term] id: CHEBI:7861 name: oxyhemoglobin synonym: "Oxyhemoglobin" EXACT [KEGG COMPOUND:] synonym: "oxyhaemoglobin" RELATED [ChEBI:] xref: KEGG COMPOUND:C05781 "KEGG COMPOUND" xref: ChemIDplus:9061-63-6 "CAS Registry Number" is_a: CHEBI:35143 [Term] id: CHEBI:5656 name: deoxyhemoglobin synonym: "Hemoglobin" RELATED [KEGG COMPOUND:] synonym: "deoxyhemoglobin" EXACT [ChemIDplus:] synonym: "deoxyhaemoglobin" RELATED [ChEBI:] xref: ChemIDplus:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C01708 "KEGG COMPOUND" is_a: CHEBI:35143 [Term] id: CHEBI:35144 name: leghemoglobin def: "Any of the family of hemoglobin-like proteins first identified in root nodules of leguminous plants." [] synonym: "symbiotic plant globin" RELATED [COMe:] synonym: "leghemoglobin" EXACT [ChEBI:] synonym: "leghaemoglobin" RELATED [ChEBI:] xref: COMe:PRX000320 "COMe" is_a: CHEBI:5386 [Term] id: CHEBI:17423 name: ferrileghemoglobin alt_id: CHEBI:14247 alt_id: CHEBI:5031 synonym: "ferric leghaemoglobin" RELATED [ChEBI:] synonym: "ferric leghemoglobin" RELATED [ChEBI:] synonym: "ferrileghemoglobin" EXACT [UniProt:] synonym: "Ferrileghemoglobin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02683 "KEGG COMPOUND" is_a: CHEBI:35144 [Term] id: CHEBI:17373 name: ferroleghemoglobin alt_id: CHEBI:14258 alt_id: CHEBI:5043 synonym: "ferrous leghaemoglobin" RELATED [ChEBI:] synonym: "ferrous leghemoglobin" RELATED [ChEBI:] synonym: "ferroleghemoglobin" EXACT [UniProt:] synonym: "Ferroleghemoglobin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02685 "KEGG COMPOUND" is_a: CHEBI:35144 [Term] id: CHEBI:7044 name: myoglobin synonym: "vertebrate myoglobin" RELATED [COMe:] synonym: "Myoglobin" EXACT [KEGG COMPOUND:] xref: COMe:PRX000322 "COMe" xref: KEGG COMPOUND:C05782 "KEGG COMPOUND" is_a: CHEBI:5386 [Term] id: CHEBI:36074 name: heme-thiolate protein synonym: "heme-thiolate proteins" RELATED [IUBMB:] synonym: "haem-thiolate protein" RELATED [COMe:] xref: COMe:PRX000150 "COMe" is_a: CHEBI:35137 relationship: has_part CHEBI:36073 [Term] id: CHEBI:38559 name: cytochrome P450 synonym: "cytochrome P450" EXACT IUPAC_NAME [IUPAC:] synonym: "CYP" RELATED [ChEBI:] synonym: "cytochrome P-450" RELATED [UniProt:] synonym: "P450 protein" RELATED [COMe:] xref: COMe:PRX000645 "COMe" is_a: CHEBI:36074 [Term] id: CHEBI:4057 name: oxidized cytochrome P450 is_a: CHEBI:38559 [Term] id: CHEBI:4058 name: reduced cytochrome P450 is_a: CHEBI:38559 [Term] id: CHEBI:49111 name: molybdenum protein synonym: "molybdenum proteins" RELATED [ChEBI:] synonym: "molybdenum protein" EXACT [COMe:] xref: COMe:PRX000599 "COMe" is_a: CHEBI:35134 [Term] id: CHEBI:49112 name: molybdenum-pyranopterin protein synonym: "molybdenum-pyranopterin proteins" RELATED [ChEBI:] synonym: "molybdenum-pyranopterin protein" EXACT [COMe:] xref: COMe:PRX001183 "COMe" is_a: CHEBI:49111 is_a: CHEBI:49113 [Term] id: CHEBI:49118 name: sulfite oxidase is_a: CHEBI:49112 relationship: has_part CHEBI:21273 [Term] id: CHEBI:49121 name: molybdenum-bis(pyranopterin) protein synonym: "molybdenum-bis(pyranopterin) proteins" RELATED [ChEBI:] is_a: CHEBI:49116 is_a: CHEBI:49111 [Term] id: CHEBI:49119 name: molybdenum formate dehydrogenase is_a: CHEBI:49120 is_a: CHEBI:49121 relationship: has_part CHEBI:21386 [Term] id: CHEBI:49123 name: dimethyl sulfoxide reductase is_a: CHEBI:49121 relationship: has_part CHEBI:21392 [Term] id: CHEBI:49116 name: metal-bis(pyranopterin) protein synonym: "metal-bis(pyranopterin) proteins" RELATED [ChEBI:] synonym: "metal-bis-pyranopterin protein" RELATED [COMe:] xref: COMe:PRX000100 "COMe" is_a: CHEBI:49115 is_a: CHEBI:35134 [Term] id: CHEBI:49117 name: tungsten-bis(pyranopterin) protein synonym: "tungsten-bis-pyranopterin protein" RELATED [COMe:] synonym: "tungsten-bis(pyranopterin) proteins" RELATED [ChEBI:] xref: COMe:PRX001071 "COMe" is_a: CHEBI:49116 [Term] id: CHEBI:49122 name: tungsten formate dehydrogenase is_a: CHEBI:49120 is_a: CHEBI:49117 [Term] id: CHEBI:49120 name: formate dehydrogenase is_a: CHEBI:49116 [Term] id: CHEBI:49113 name: metal-pyranopterin protein synonym: "metal-pyranopterin proteins" RELATED [ChEBI:] synonym: "metal-pyranopterin protein" EXACT [COMe:] xref: COMe:PRX000102 "COMe" is_a: CHEBI:49115 is_a: CHEBI:35134 [Term] id: CHEBI:36072 name: organic prosthetic-group protein synonym: "organic prosthetic group proteins" RELATED [ChEBI:] synonym: "organic prosthetic group protein" RELATED [COMe:] xref: COMe:PRX000230 "COMe" is_a: CHEBI:33837 [Term] id: CHEBI:5086 name: flavoprotein def: "A flavin tightly bound or covalently attached to a protein chain, commonly through the 8-methyl carbon atom." [] synonym: "flavoproteins" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavoprotein" EXACT [KEGG COMPOUND:] synonym: "flavoprotein" EXACT [UniProt:] xref: KEGG COMPOUND:C06411 "KEGG COMPOUND" xref: COMe:PRX000269 "COMe" is_a: CHEBI:36072 relationship: has_part CHEBI:30527 [Term] id: CHEBI:49114 name: pterin protein synonym: "pterin proteins" RELATED [ChEBI:] synonym: "pterin protein" EXACT [COMe:] xref: COMe:PRX000429 "COMe" is_a: CHEBI:36072 [Term] id: CHEBI:49115 name: pyranopterin protein synonym: "pyranopterin protein" EXACT [COMe:] synonym: "pyranopterin proteins" RELATED [ChEBI:] xref: COMe:PRX000011 "COMe" is_a: CHEBI:49114 [Term] id: CHEBI:17089 name: glycoprotein alt_id: CHEBI:5481 alt_id: CHEBI:14349 alt_id: CHEBI:5493 def: "A compound in which a carbohydrate component is covalently bound to a protein component." [] synonym: "Glykoproteine" RELATED [ChEBI:] synonym: "glycoproteine" RELATED [ChEBI:] synonym: "glicoproteinas" RELATED [ChEBI:] synonym: "glicoproteina" RELATED [ChEBI:] synonym: "glycoproteines" RELATED [ChEBI:] synonym: "glycoproteins" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykoprotein" RELATED [ChEBI:] synonym: "Glycoprotein" EXACT [KEGG COMPOUND:] synonym: "[glycoprotein]" RELATED [UniProt:] xref: KEGG COMPOUND:C00326 "KEGG COMPOUND" is_a: CHEBI:33837 is_a: CHEBI:63299 [Term] id: CHEBI:37396 name: proteoglycan alt_id: CHEBI:8582 alt_id: CHEBI:26351 def: "A glycoprotein in which the carbohydrate units are polysaccharides that contain amino sugars. The protein is glycosylated by one or more (up to about 100) glycosaminoglycans." [] synonym: "proteoglycans" EXACT IUPAC_NAME [IUPAC:] synonym: "Proteoglycan" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00866 "KEGG COMPOUND" is_a: CHEBI:17089 is_a: CHEBI:18154 [Term] id: CHEBI:26349 name: proteochondroitin sulfate is_a: CHEBI:37396 is_a: CHEBI:35722 [Term] id: CHEBI:64602 name: dermatan sulfate proteoglycan def: "A glycoprotein whose glycosaminoglycan units are dermatan sulfate (chondroitin sulfate B)." [] synonym: "dermatan sulphate proteoglycan" RELATED [SUBMITTER:] synonym: "chondroitin sulfate B proteoglycan" RELATED [SUBMITTER:] is_a: CHEBI:37396 [Term] id: CHEBI:24499 name: heparan sulfate proteoglycan is_a: CHEBI:37396 is_a: CHEBI:37944 [Term] id: CHEBI:24171 name: galactosylproteoglycan synonym: "galactosylproteoglycans" RELATED [ChEBI:] is_a: CHEBI:37396 [Term] id: CHEBI:16936 name: 3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein alt_id: CHEBI:22804 alt_id: CHEBI:11748 alt_id: CHEBI:1678 is_a: CHEBI:24171 [Term] id: CHEBI:24161 name: galactosaminylproteoglycan is_a: CHEBI:24171 [Term] id: CHEBI:21020 name: D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan is_a: CHEBI:24161 [Term] id: CHEBI:21511 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan is_a: CHEBI:24161 [Term] id: CHEBI:21510 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosylproteoglycan is_a: CHEBI:24171 [Term] id: CHEBI:59522 name: N-glycoprotein def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a nitrogen from asparagine or arginine side-chains." [] synonym: "N-linked glycoproteins" RELATED [ChEBI:] synonym: "N-linked glycoprotein" RELATED [ChEBI:] synonym: "N-glycoproteins" RELATED [ChEBI:] is_a: CHEBI:17089 relationship: has_part CHEBI:59520 [Term] id: CHEBI:59523 name: O-glycoprotein def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a hydroxyl oxygen from serine, threonine, hydroxylysine or hydroxyproline side-chains." [] synonym: "O-linked glycoproteins" RELATED [ChEBI:] synonym: "O-glycoproteins" RELATED [ChEBI:] synonym: "O-linked glycoprotein" RELATED [ChEBI:] is_a: CHEBI:17089 relationship: has_part CHEBI:59521 [Term] id: CHEBI:7542 name: neurotensin def: "A polypeptide that has formula C78H121N21O20." [] synonym: "Glp-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-L-prolyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparaginyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: " 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy." [] synonym: "benzylpenicilloyl-polylysine" RELATED [ChEBI:] synonym: "penicilloyl polylysine" RELATED [ChemIDplus:] synonym: "Penicilloyl-polylysine" RELATED [ChEBI:] synonym: "benzylpenicilloyl G polylysine" RELATED [ChEBI:] synonym: "C28H46N6O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPVZRLKKKXMKQ-SGDOCVTFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03095 "KEGG DRUG" xref: ChemIDplus:53608-77-8 "CAS Registry Number" xref: DrugBank:DB00895 "DrugBank" xref: Patent:GB1226773 "Patent" xref: Patent:US3979508 "Patent" is_a: CHEBI:48875 relationship: has_role CHEBI:33295 relationship: has_functional_parent CHEBI:18208 is_a: CHEBI:53521 is_a: CHEBI:22475 is_a: CHEBI:15841 [Term] id: CHEBI:3901 name: cosyntropin def: "A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency." [] synonym: "corticotropin-(1-24)" RELATED [ChemIDplus:] synonym: "ATCH (1-24)" RELATED [ChEBI:] synonym: "SYSMEHFRWGKPVGKKRRPVKVYP" RELATED [DrugBank:] synonym: "SerTyrSerMetGluHisPheArgTrpGlyLysProValGlyLysLysArgArgProValLysValTyrPro" RELATED [ChEBI:] synonym: "corticotropin-(1-24) tetracosapeptide" RELATED [ChEBI:] synonym: "Cosyntropin" EXACT [KEGG COMPOUND:] synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyline" EXACT IUPAC_NAME [IUPAC:] synonym: "beta(1-24)-corticotrophin" RELATED [ChEBI:] synonym: "adrenocorticotropic hormone 1-24" RELATED [ChemIDplus:] synonym: "alpha(1-24)-corticotrophin" RELATED [ChEBI:] synonym: "tetracosactide" RELATED INN [ChemIDplus:] synonym: "C136H210N40O31S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOEFCCMDUURGSE-SQKVDDBVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16960-16-0 "CAS Registry Number" xref: KEGG COMPOUND:16960-16-0 "CAS Registry Number" xref: KEGG DRUG:D00284 "KEGG DRUG" xref: DrugBank:DB01284 "DrugBank" xref: KEGG COMPOUND:C06926 "KEGG COMPOUND" is_a: CHEBI:15841 relationship: has_role CHEBI:33295 [Term] id: CHEBI:608828 name: enfuvirtide def: "A synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes." [] synonym: "AcTyrThrSerLeuIleHisSerLeuIleGluGluSerGlnAsnGlnGlnGluLysAsnGluGlnGluLeuLeuGluLeuAspLysTrpAlaSerLeuTrpAsnTrpPheNH2" RELATED [ChEBI:] synonym: "pentafuside" RELATED [ChemIDplus:] synonym: "Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2" RELATED [ChEBI:] synonym: "T 20" RELATED [ChemIDplus:] synonym: "N-acetyl-L-tyrosyl-L-threonyl-L-seryl-L-leucyl-L-isoleucyl-L-histidyl-L-seryl-L-leucyl-L-isoleucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-seryl-L-glutaminyl-L-asparaginyl-L-glutaminyl-L-glutaminyl-L-alpha-glutamyl-L-lysyl-L-asparaginyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-leucyl-L-leucyl-L-alpha-glutamyl-L-leucyl-L-alpha-aspartyl-L-lysyl-L-tryptophyl-L-alanyl-L-seryl-L-leucyl-L-tryptophyl-L-asparaginyl-L-tryptophyl-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "enfuvirtide" EXACT [ChEMBL:] synonym: "C204H301N51O64" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEASPLKKXBYDKL-FXEVSJAOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17485501 "PubMed citation" xref: DrugBank:DB00109 "DrugBank" xref: ChemIDplus:159519-65-0 "CAS Registry Number" xref: Beilstein:9384544 "Beilstein Registry Number" xref: Patent:US5464933 "Patent" xref: Beilstein:9612670 "Beilstein Registry Number" xref: Patent:WO9428920 "Patent" xref: Beilstein:8758835 "Beilstein Registry Number" xref: Beilstein:11023586 "Beilstein Registry Number" xref: Wikipedia:Enfuvirtide "Wikipedia" xref: Beilstein:11360774 "Beilstein Registry Number" xref: KEGG DRUG:D02499 "KEGG DRUG" is_a: CHEBI:15841 relationship: has_role CHEBI:59886 [Term] id: CHEBI:60216 name: DKATIGFEVQEE def: "A polypeptide that has formula C59H92N14O23." [] synonym: "aspartyllysylalanylthreonylisoleucylglycylphenylalanylglutamylvalylglutaminylglutamylglutamic acid" RELATED [ChEBI:] synonym: "aspartyl-lysyl-alanyl-threonyl-isoleucyl-glycyl-phenylalanyl-glutamyl-valyl-glutaminyl-glutamylglutamic acid" RELATED [ChEBI:] synonym: "L-alpha-aspartyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-alpha-aspartyllysylalanylthreonylisoleucylglycylphenylalanyl-alpha-glutamylvalylglutaminyl-alpha-glutamylglutamic acid" RELATED [ChEBI:] synonym: "PDC peptide" RELATED [ChEBI:] synonym: "non-lipoated PDC-E2 173-184 peptide" RELATED [ChEBI:] synonym: "Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:] synonym: "C59H92N14O23" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H92N14O23/c1-7-29(4)47(72-58(94)48(31(6)74)73-49(85)30(5)64-51(87)34(15-11-12-24-60)66-50(86)33(61)26-45(83)84)56(92)63-27-41(76)65-39(25-32-13-9-8-10-14-32)55(91)68-37(18-22-43(79)80)54(90)71-46(28(2)3)57(93)69-35(16-20-40(62)75)52(88)67-36(17-21-42(77)78)53(89)70-38(59(95)96)19-23-44(81)82/h8-10,13-14,28-31,33-39,46-48,74H,7,11-12,15-27,60-61H2,1-6H3,(H2,62,75)(H,63,92)(H,64,87)(H,65,76)(H,66,86)(H,67,88)(H,68,91)(H,69,93)(H,70,89)(H,71,90)(H,72,94)(H,73,85)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)/t29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,46-,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJKCVENKNGEHDG-JMVBDRBXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15128836 "PubMed citation" is_a: CHEBI:15841 [Term] id: CHEBI:64073 name: exendin-4 def: "A bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide." [] synonym: "Heloderma suspectum gila monster exendin-4" RELATED [ChEBI:] synonym: "Ex4" RELATED [ChEBI:] synonym: "Exendin 4" RELATED INN [ChemIDplus:] synonym: "Exenatide" RELATED INN [ChemIDplus:] synonym: "L-histidylglycyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-prolyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "His-Gly-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Pro-Ser-NH2" RELATED [ChEBI:] synonym: "C184H282N50O60S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94?,95-,96-,97?,98?,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTQBXNHDCUEHJF-URRANESESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9040649 "Reaxys Registry Number" xref: CiteXplore:22356440 "PubMed citation" xref: CiteXplore:22334721 "PubMed citation" xref: CiteXplore:20149450 "PubMed citation" xref: CiteXplore:14565957 "PubMed citation" xref: CiteXplore:1313797 "PubMed citation" xref: Patent:EP1908778 "Patent" xref: CiteXplore:22310470 "PubMed citation" xref: ChemIDplus:141758-74-9 "CAS Registry Number" xref: CiteXplore:17053883 "PubMed citation" xref: CiteXplore:22384126 "PubMed citation" xref: Wikipedia:Exenatide "Wikipedia" xref: CiteXplore:20404826 "PubMed citation" xref: CiteXplore:16353670 "PubMed citation" xref: CiteXplore:12364473 "PubMed citation" xref: CiteXplore:22363635 "PubMed citation" xref: CiteXplore:22338110 "PubMed citation" is_a: CHEBI:15841 relationship: has_role CHEBI:35526 relationship: has_role CHEBI:64088 [Term] id: CHEBI:64645 name: beta-amyloid alt_id: CHEBI:53002 def: "A peptide of 36-43 amino acids that is processed from the amyloid precursor protein. Appears to be the main constituent of amyloid plaques (deposits found in the brains of Alzheimer's disease patients)." [] synonym: "beta-amyloids" RELATED [ChEBI:] xref: CiteXplore:22561032 "PubMed citation" xref: CiteXplore:22459190 "PubMed citation" xref: CiteXplore:22569063 "PubMed citation" xref: CiteXplore:22457725 "PubMed citation" xref: CiteXplore:21892760 "PubMed citation" xref: Wikipedia:Beta_amyloid "Wikipedia" xref: CiteXplore:22226401 "PubMed citation" is_a: CHEBI:15841 [Term] id: CHEBI:64646 name: beta-amyloid polypeptide 40 def: "A beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val." [] synonym: "beta-amyloid protein 40" RELATED [ChEBI:] synonym: "beta-amyloid 40" RELATED [ChEBI:] synonym: "DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVV" RELATED [ChEBI:] synonym: "L-alpha-aspartyl-L-alanyl-L-alpha-glutamyl-L-phenylalanyl-L-arginyl-L-histidyl-L-alpha-aspartyl-L-serylglycyl-L-tyrosyl-L-alpha-glutamyl-L-valyl-L-histidyl-L-histidyl-L-glutaminyl-L-lysyl-L-leucyl-L-valyl-L-phenylalanyl-L-phenylalanyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-valylglycyl-L-seryl-L-asparaginyl-L-lysylglycyl-L-alanyl-L-isoleucyl-L-isoleucylglycyl-L-leucyl-L-methionyl-L-valylglycylglycyl-L-valyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met-Val-Gly-Gly-Val-Val" RELATED [ChEBI:] synonym: "C194H295N53O58S" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C194H295N53O58S/c1-25-102(19)158(188(299)211-87-143(256)218-124(67-94(3)4)174(285)228-123(62-66-306-24)172(283)241-152(96(7)8)186(297)209-83-140(253)206-84-145(258)240-154(98(11)12)191(302)245-157(101(17)18)193(304)305)247-192(303)159(103(20)26-2)246-162(273)104(21)215-141(254)85-207-164(275)116(47-36-38-63-195)223-181(292)133(77-139(199)252)234-185(296)137(90-249)220-144(257)88-210-187(298)153(97(9)10)242-184(295)135(79-151(269)270)235-170(281)121(56-60-147(261)262)222-161(272)106(23)217-173(284)127(69-107-41-30-27-31-42-107)231-177(288)129(71-109-45-34-29-35-46-109)237-189(300)156(100(15)16)244-183(294)125(68-95(5)6)229-166(277)117(48-37-39-64-196)224-168(279)119(54-58-138(198)251)226-178(289)130(73-111-80-202-91-212-111)233-180(291)132(75-113-82-204-93-214-113)238-190(301)155(99(13)14)243-171(282)122(57-61-148(263)264)227-175(286)126(72-110-50-52-114(250)53-51-110)219-142(255)86-208-165(276)136(89-248)239-182(293)134(78-150(267)268)236-179(290)131(74-112-81-203-92-213-112)232-167(278)118(49-40-65-205-194(200)201)225-176(287)128(70-108-43-32-28-33-44-108)230-169(280)120(55-59-146(259)260)221-160(271)105(22)216-163(274)115(197)76-149(265)266/h27-35,41-46,50-53,80-82,91-106,115-137,152-159,248-250H,25-26,36-40,47-49,54-79,83-90,195-197H2,1-24H3,(H2,198,251)(H2,199,252)(H,202,212)(H,203,213)(H,204,214)(H,206,253)(H,207,275)(H,208,276)(H,209,297)(H,210,298)(H,211,299)(H,215,254)(H,216,274)(H,217,284)(H,218,256)(H,219,255)(H,220,257)(H,221,271)(H,222,272)(H,223,292)(H,224,279)(H,225,287)(H,226,289)(H,227,286)(H,228,285)(H,229,277)(H,230,280)(H,231,288)(H,232,278)(H,233,291)(H,234,296)(H,235,281)(H,236,290)(H,237,300)(H,238,301)(H,239,293)(H,240,258)(H,241,283)(H,242,295)(H,243,282)(H,244,294)(H,245,302)(H,246,273)(H,247,303)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,304,305)(H4,200,201,205)/t102-,103-,104-,105-,106-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-,157-,158-,159-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWOUVRMGWFWIH-ILZZQXMPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16137568 "PubMed citation" xref: CiteXplore:18571334 "PubMed citation" xref: Reaxys:21949886 "Reaxys Registry Number" xref: CiteXplore:17446087 "PubMed citation" xref: CiteXplore:15541300 "PubMed citation" xref: CiteXplore:11444969 "PubMed citation" xref: KEGG COMPOUND:C16514 "KEGG COMPOUND" is_a: CHEBI:64645 [Term] id: CHEBI:64647 name: beta-amyloid polypeptide 42 def: "A beta-amyloid that ia a 42 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val Ile Ala." [] synonym: "beta-amyloid 42" RELATED [ChEBI:] synonym: "L-alpha-aspartyl-L-alanyl-L-alpha-glutamyl-L-phenylalanyl-L-arginyl-L-histidyl-L-alpha-aspartyl-L-serylglycyl-L-tyrosyl-L-alpha-glutamyl-L-valyl-L-histidyl-L-histidyl-L-glutaminyl-L-lysyl-L-leucyl-L-valyl-L-phenylalanyl-L-phenylalanyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-valylglycyl-L-seryl-L-asparaginyl-L-lysylglycyl-L-alanyl-L-isoleucyl-L-isoleucylglycyl-L-leucyl-L-methionyl-L-valylglycylglycyl-L-valyl-L-valyl-L-isoleucyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-amyloid protein 42" RELATED [ChEBI:] synonym: "DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA" RELATED [ChEBI:] synonym: "Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met-Val-Gly-Gly-Val-Val-Ile-Ala" RELATED [ChEBI:] synonym: "C203H311N55O60S" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C203H311N55O60S/c1-28-106(20)164(195(310)220-91-149(267)228-130(71-98(4)5)181(296)238-129(66-70-319-27)179(294)251-158(100(8)9)193(308)218-87-146(264)215-88-151(269)250-160(102(12)13)198(313)255-163(105(18)19)199(314)258-165(107(21)29-2)200(315)227-112(26)202(317)318)257-201(316)166(108(22)30-3)256-169(284)109(23)224-147(265)89-216-171(286)122(51-40-42-67-204)233-188(303)139(81-145(208)263)244-192(307)143(94-260)230-150(268)92-219-194(309)159(101(10)11)252-191(306)141(83-157(280)281)245-177(292)127(60-64-153(272)273)232-168(283)111(25)226-180(295)133(73-113-45-34-31-35-46-113)241-184(299)135(75-115-49-38-33-39-50-115)247-196(311)162(104(16)17)254-190(305)131(72-99(6)7)239-173(288)123(52-41-43-68-205)234-175(290)125(58-62-144(207)262)236-185(300)136(77-117-84-211-95-221-117)243-187(302)138(79-119-86-213-97-223-119)248-197(312)161(103(14)15)253-178(293)128(61-65-154(274)275)237-182(297)132(76-116-54-56-120(261)57-55-116)229-148(266)90-217-172(287)142(93-259)249-189(304)140(82-156(278)279)246-186(301)137(78-118-85-212-96-222-118)242-174(289)124(53-44-69-214-203(209)210)235-183(298)134(74-114-47-36-32-37-48-114)240-176(291)126(59-63-152(270)271)231-167(282)110(24)225-170(285)121(206)80-155(276)277/h31-39,45-50,54-57,84-86,95-112,121-143,158-166,259-261H,28-30,40-44,51-53,58-83,87-94,204-206H2,1-27H3,(H2,207,262)(H2,208,263)(H,211,221)(H,212,222)(H,213,223)(H,215,264)(H,216,286)(H,217,287)(H,218,308)(H,219,309)(H,220,310)(H,224,265)(H,225,285)(H,226,295)(H,227,315)(H,228,267)(H,229,266)(H,230,268)(H,231,282)(H,232,283)(H,233,303)(H,234,290)(H,235,298)(H,236,300)(H,237,297)(H,238,296)(H,239,288)(H,240,291)(H,241,299)(H,242,289)(H,243,302)(H,244,307)(H,245,292)(H,246,301)(H,247,311)(H,248,312)(H,249,304)(H,250,269)(H,251,294)(H,252,306)(H,253,293)(H,254,305)(H,255,313)(H,256,284)(H,257,316)(H,258,314)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,317,318)(H4,209,210,214)/t106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,158-,159-,160-,161-,162-,163-,164-,165-,166-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZHSAHHDTRWUTF-SIQRNXPUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:675799 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C16515 "KEGG COMPOUND" is_a: CHEBI:64645 [Term] id: CHEBI:10415 name: beta-endorphin def: "A polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu. It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC)." [] synonym: "beta-Endorphin" EXACT [ChemIDplus:] synonym: "L-tyrosylglycylglycyl-L-phenylalanyl-L-methionyl-L-threonyl-L-seryl-L-glutaminyl-L-lysyl-L-seryl-L-glutaminyl-L-threonyl-L-prolyl-L-leucyl-L-valyl-L-threonyl-L-leucyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-alanyl-L-isoleucyl-L-isoleucyl-L-lysyl-L-asparaginyl-L-alanyl-L-tyrosyl-L-lysyl-L-lysylglycyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu" RELATED [JCBN:] synonym: "C158H253N41O44S" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C158H253N41O44S/c1-17-84(9)126(153(237)184-102(44-29-34-65-163)137(221)188-112(74-120(168)210)142(226)173-86(11)131(215)185-110(73-94-48-52-96(206)53-49-94)146(230)179-99(41-26-31-62-160)135(219)177-98(40-25-30-61-159)134(218)172-78-124(214)175-106(158(242)243)56-59-119(167)209)195-154(238)127(85(10)18-2)194-132(216)87(12)174-143(227)113(75-121(169)211)187-136(220)100(42-27-32-63-161)180-147(231)111(72-92-38-23-20-24-39-92)186-144(228)107(68-81(3)4)190-155(239)129(89(14)203)197-152(236)125(83(7)8)193-148(232)108(69-82(5)6)189-151(235)116-45-35-66-199(116)157(241)130(90(15)204)198-140(224)104(55-58-118(166)208)182-149(233)114(79-200)191-138(222)101(43-28-33-64-162)178-139(223)103(54-57-117(165)207)181-150(234)115(80-201)192-156(240)128(88(13)202)196-141(225)105(60-67-244-16)183-145(229)109(71-91-36-21-19-22-37-91)176-123(213)77-170-122(212)76-171-133(217)97(164)70-93-46-50-95(205)51-47-93/h19-24,36-39,46-53,81-90,97-116,125-130,200-206H,17-18,25-35,40-45,54-80,159-164H2,1-16H3,(H2,165,207)(H2,166,208)(H2,167,209)(H2,168,210)(H2,169,211)(H,170,212)(H,171,217)(H,172,218)(H,173,226)(H,174,227)(H,175,214)(H,176,213)(H,177,219)(H,178,223)(H,179,230)(H,180,231)(H,181,234)(H,182,233)(H,183,229)(H,184,237)(H,185,215)(H,186,228)(H,187,220)(H,188,221)(H,189,235)(H,190,239)(H,191,222)(H,192,240)(H,193,232)(H,194,216)(H,195,238)(H,196,225)(H,197,236)(H,198,224)(H,242,243)/t84-,85-,86-,87-,88+,89+,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-,130-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOPZMFQRCBYPJU-NTXHZHDSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60617-12-1 "CAS Registry Number" xref: CiteXplore:22578170 "PubMed citation" xref: CiteXplore:22574561 "PubMed citation" xref: CiteXplore:22626645 "PubMed citation" xref: CiteXplore:21044625 "PubMed citation" xref: CiteXplore:22080997 "PubMed citation" xref: CiteXplore:21775068 "PubMed citation" xref: KEGG COMPOUND:C02210 "KEGG COMPOUND" xref: CiteXplore:22101356 "PubMed citation" xref: CiteXplore:22014186 "PubMed citation" xref: Wikipedia:Beta-endorphin "Wikipedia" xref: CiteXplore:21187108 "PubMed citation" is_a: CHEBI:15841 relationship: has_role CHEBI:25512 [Term] id: CHEBI:33710 name: alpha-amino-acid residue synonym: "alpha-amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33708 relationship: is_substituent_group_from CHEBI:33704 [Term] id: CHEBI:33700 name: canonical amino-acid residue synonym: "standard amino-acid residues" RELATED [ChEBI:] synonym: "standard amino acid residues" RELATED [ChEBI:] synonym: "common amino acid residues" RELATED [ChEBI:] synonym: "canonical amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:46217 name: L-alanine residue alt_id: CHEBI:29948 alt_id: CHEBI:46213 alt_id: CHEBI:40686 alt_id: CHEBI:46434 synonym: "ALANINE" RELATED [PDBeChem:] synonym: "A" RELATED [JCBN:] synonym: "L-alanyl" RELATED [ChEBI:] synonym: "L-alanine residue" EXACT [JCBN:] synonym: "Ala" RELATED [JCBN:] synonym: "L-alanine" RELATED [RESID:] synonym: "-Ala-" RELATED [JCBN:] synonym: "C3H5NO" RELATED FORMULA [RESID:] xref: RESID:AA0001 "RESID" xref: PDBeChem:ALA_LL "PDBeChem" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:16977 relationship: is_enantiomer_of CHEBI:29949 is_a: CHEBI:32441 [Term] id: CHEBI:29950 name: L-cysteine residue synonym: "-Cys-" RELATED [JCBN:] synonym: "L-cysteine residue" EXACT [JCBN:] synonym: "Cys" RELATED [JCBN:] synonym: "L-cysteine" RELATED [RESID:] synonym: "L-cysteinyl" RELATED [ChEBI:] synonym: "L-cysteine acid residue" RELATED [JCBN:] synonym: "C" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [RESID:] xref: RESID:AA0005 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:17561 relationship: is_enantiomer_of CHEBI:29951 is_a: CHEBI:32460 relationship: is_conjugate_acid_of CHEBI:29964 [Term] id: CHEBI:21274 name: (L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum relationship: has_functional_parent CHEBI:29950 is_a: CHEBI:37146 [Term] id: CHEBI:21273 name: (L-cysteinato)(molybdopterin)molybdenum is_a: CHEBI:21275 relationship: has_functional_parent CHEBI:29950 [Term] id: CHEBI:23842 name: dipyrrolylmethanemethyl-L-cysteine residue def: "An alpha-amino-acid residue that is an L-cysteine residue in which the hydrogen attached to the sulfur is substituted by a [4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl group." [] synonym: "dipyrromethane cofactor" RELATED [RESID:] synonym: "dipyrrolylmethanemethyl-L-cysteine" RELATED [ChEBI:] synonym: "dipyrrolylmethyl-L-cysteine residue" RELATED [ChEBI:] synonym: "dipyrromethane cofactor" RELATED [ChEBI:] synonym: "pyrromethane cofactor" RELATED [ChEBI:] synonym: "dipyrrole cofactor" RELATED [ChEBI:] synonym: "C23H28N4O9S" RELATED FORMULA [ChEBI:] xref: RESID:AA0252 "RESID" xref: CiteXplore:3042456 "PubMed citation" xref: CiteXplore:18936296 "PubMed citation" relationship: has_functional_parent CHEBI:29950 is_a: CHEBI:33710 relationship: is_conjugate_acid_of CHEBI:61892 [Term] id: CHEBI:29958 name: L-aspartic acid residue synonym: "L-aspartic acid" RELATED [RESID:] synonym: "D" RELATED [JCBN:] synonym: "-Asp-" RELATED [JCBN:] synonym: "L-aspartic residue" RELATED [JCBN:] synonym: "Asp" RELATED [JCBN:] synonym: "L-aspartic acid residue" EXACT [JCBN:] synonym: "L-aspartyl" RELATED [ChEBI:] synonym: "C4H5NO3" RELATED FORMULA [RESID:] xref: RESID:AA0004 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:29961 is_a: CHEBI:32470 relationship: is_enantiomer_of CHEBI:48094 [Term] id: CHEBI:24490 name: hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium relationship: has_functional_parent CHEBI:29958 is_a: CHEBI:25359 [Term] id: CHEBI:24489 name: hemediol-L-aspartate ester-L-glutamate ester relationship: has_functional_parent CHEBI:29958 is_a: CHEBI:25359 [Term] id: CHEBI:29972 name: L-glutamic acid residue synonym: "L-glutamic acid residue" EXACT [JCBN:] synonym: "Glu" RELATED [JCBN:] synonym: "L-glutamic residue" RELATED [JCBN:] synonym: "L-glutamyl" RELATED [ChEBI:] synonym: "E" RELATED [JCBN:] synonym: "-Glu-" RELATED [ChEBI:] synonym: "L-glutamic acid" RELATED [RESID:] synonym: "C5H7NO3" RELATED FORMULA [RESID:] xref: RESID:AA0006 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32483 relationship: is_enantiomer_of CHEBI:48096 relationship: is_conjugate_acid_of CHEBI:29973 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:29997 name: L-phenylalanine residue synonym: "L-phenylalanyl" RELATED [ChEBI:] synonym: "L-phenylalanine" RELATED [RESID:] synonym: "F" RELATED [JCBN:] synonym: "L-phenylalanine residue" EXACT [JCBN:] synonym: "Phe" RELATED [JCBN:] synonym: "-Phe-" RELATED [JCBN:] synonym: "C9H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0014 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32503 relationship: is_enantiomer_of CHEBI:29996 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:29947 name: glycine residue alt_id: CHEBI:42772 alt_id: CHEBI:13347 alt_id: CHEBI:29946 synonym: "-HN-CH2-CO-" RELATED [IUPAC:] synonym: "Gly" RELATED [UniProt:] synonym: "glycyl" RELATED [ChEBI:] synonym: "glycine" RELATED [RESID:] synonym: "-Gly-" RELATED [JCBN:] synonym: "glycine residue" EXACT [JCBN:] synonym: "G" RELATED [JCBN:] synonym: "C2H3NO" RELATED FORMULA [RESID:] xref: PDBeChem:GLY_LL "PDBeChem" xref: RESID:AA0008 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:15428 [Term] id: CHEBI:29979 name: L-histidine residue synonym: "L-histidine residue" EXACT [JCBN:] synonym: "L-histidine base residue" RELATED [JCBN:] synonym: "L-histidine" RELATED [RESID:] synonym: "His" RELATED [JCBN:] synonym: "-His-" RELATED [JCBN:] synonym: "L-histidine residue" EXACT [UniProt:] synonym: "L-histidyl" RELATED [ChEBI:] synonym: "H" RELATED [JCBN:] synonym: "C6H7N3O" RELATED FORMULA [RESID:] xref: RESID:AA0009 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32535 relationship: is_enantiomer_of CHEBI:29980 relationship: is_substituent_group_from CHEBI:15971 relationship: is_conjugate_base_of CHEBI:29982 [Term] id: CHEBI:30009 name: L-isoleucine residue synonym: "L-isoleucine residue" EXACT [JCBN:] synonym: "Ile" RELATED [JCBN:] synonym: "I" RELATED [JCBN:] synonym: "-Ile-" RELATED [JCBN:] synonym: "L-isoleucyl" RELATED [ChEBI:] synonym: "L-isoleucine" RELATED [RESID:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0010 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32615 relationship: is_enantiomer_of CHEBI:30010 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:16044 name: L-methionine residue alt_id: CHEBI:29983 alt_id: CHEBI:8535 alt_id: CHEBI:14937 alt_id: CHEBI:43924 synonym: "L-methionyl" RELATED [ChEBI:] synonym: "-Met-" RELATED [JCBN:] synonym: "M" RELATED [JCBN:] synonym: "Met" RELATED [JCBN:] synonym: "L-methionine" RELATED [RESID:] synonym: "L-methionine residue" EXACT [JCBN:] synonym: "Protein L-methionine" RELATED [KEGG COMPOUND:] synonym: "L-methionine residue" EXACT [UniProt:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] xref: RESID:AA0013 "RESID" xref: KEGG COMPOUND:C03023 "KEGG COMPOUND" xref: PDBeChem:MET_LL "PDBeChem" relationship: is_conjugate_base_of CHEBI:57616 is_a: CHEBI:33700 is_a: CHEBI:32648 relationship: is_enantiomer_of CHEBI:29984 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:50347 name: L-asparagine residue alt_id: CHEBI:29956 alt_id: CHEBI:40859 synonym: "-Asn-" RELATED [JCBN:] synonym: "L-asparaginyl" RELATED [ChEBI:] synonym: "Asn" RELATED [JCBN:] synonym: "Asp(NH2)" RELATED [ChEBI:] synonym: "L-asparagine residue" EXACT [JCBN:] synonym: "L-asparagine" RELATED [RESID:] synonym: "N" RELATED [JCBN:] synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] xref: RESID:AA0003 "RESID" xref: PDBeChem:ASN_LL "PDBeChem" is_a: CHEBI:33700 is_a: CHEBI:32664 relationship: is_enantiomer_of CHEBI:50349 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:50342 name: L-proline residue alt_id: CHEBI:45273 alt_id: CHEBI:30017 synonym: "Pro" RELATED [JCBN:] synonym: "L-proline residue" EXACT [JCBN:] synonym: "L-prolyl" RELATED [ChEBI:] synonym: "P" RELATED [JCBN:] synonym: "L-proline" RELATED [RESID:] synonym: "-Pro-" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [RESID:] xref: PDBeChem:PRO_LL "PDBeChem" xref: RESID:AA0015 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32874 relationship: is_enantiomer_of CHEBI:30018 relationship: is_substituent_group_from CHEBI:17203 [Term] id: CHEBI:30011 name: L-glutamine residue synonym: "L-glutamine residue" EXACT [JCBN:] synonym: "-Gln-" RELATED [JCBN:] synonym: "L-glutaminyl" RELATED [ChEBI:] synonym: "Glu(NH2)" RELATED [ChEBI:] synonym: "L-glutamine" RELATED [RESID:] synonym: "Gln" RELATED [JCBN:] synonym: "Q" RELATED [JCBN:] synonym: "C5H8N2O2" RELATED FORMULA [RESID:] xref: RESID:AA0007 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32677 relationship: is_enantiomer_of CHEBI:48097 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:29952 name: L-arginine residue synonym: "Arg" RELATED [JCBN:] synonym: "-Arg-" RELATED [JCBN:] synonym: "L-arginine base residue" RELATED [JCBN:] synonym: "L-arginine" RELATED [RESID:] synonym: "L-arginine residue" EXACT [JCBN:] synonym: "R" RELATED [JCBN:] synonym: "L-arginyl" RELATED [ChEBI:] synonym: "C6H12N4O" RELATED FORMULA [RESID:] xref: RESID:AA0002 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32700 relationship: is_enantiomer_of CHEBI:29953 relationship: is_substituent_group_from CHEBI:16467 relationship: is_conjugate_base_of CHEBI:29965 [Term] id: CHEBI:29999 name: L-serine residue synonym: "S" RELATED [JCBN:] synonym: "L-serine residue" EXACT [JCBN:] synonym: "-Ser-" RELATED [JCBN:] synonym: "Ser" RELATED [JCBN:] synonym: "L-serine" RELATED [RESID:] synonym: "L-seryl" RELATED [ChEBI:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] xref: RESID:AA0016 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32848 relationship: is_enantiomer_of CHEBI:29998 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:21392 name: bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum is_a: CHEBI:37146 relationship: has_functional_parent CHEBI:29999 [Term] id: CHEBI:53604 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine residue def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-serine." [] synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:] synonym: "-[GalNAc(alpha1->O)]Ser-" RELATED [JCBN:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N2O8" RELATED FORMULA [ChEBI:] xref: CiteXplore:9509302 "PubMed citation" xref: RESID:AA0154 "RESID" is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:29999 relationship: is_substituent_group_from CHEBI:53608 [Term] id: CHEBI:53606 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine residue def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine" [] synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OSer" RELATED [ChEBI:] synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Ser-" RELATED [JCBN:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H35N3O16" RELATED FORMULA [ChEBI:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:29999 relationship: is_substituent_group_from CHEBI:53610 [Term] id: CHEBI:30013 name: L-threonine residue synonym: "L-threonine residue" EXACT [JCBN:] synonym: "Thr" RELATED [JCBN:] synonym: "-Thr-" RELATED [JCBN:] synonym: "L-threonine" RELATED [RESID:] synonym: "L-threonyl" RELATED [ChEBI:] synonym: "T" RELATED [JCBN:] synonym: "C4H7NO2" RELATED FORMULA [RESID:] xref: RESID:AA0017 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32835 relationship: is_enantiomer_of CHEBI:30014 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:53605 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine residue def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine" [] synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:] synonym: "-[GalNAc(alpha1->O)]Thr-" RELATED [JCBN:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:30013 relationship: is_substituent_group_from CHEBI:53609 [Term] id: CHEBI:53607 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine residue def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine" [] synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Thr-" RELATED [JCBN:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OThr" RELATED [ChEBI:] synonym: "C23H37N3O16" RELATED FORMULA [ChEBI:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 relationship: has_functional_parent CHEBI:30013 relationship: is_substituent_group_from CHEBI:53611 [Term] id: CHEBI:30000 name: L-selenocysteine residue synonym: "L-selenocysteine" RELATED [RESID:] synonym: "L-selenocysteine acid residue" RELATED [JCBN:] synonym: "Sec" RELATED [JCBN:] synonym: "SeCys" RELATED [ChEBI:] synonym: "U" RELATED [JCBN:] synonym: "L-selenocysteine residue" EXACT [JCBN:] synonym: "L-selenocysteinyl" RELATED [ChEBI:] synonym: "-Sec-" RELATED [JCBN:] synonym: "SE_CYS" RELATED [UniProt:] synonym: "C3H5NOSe" RELATED FORMULA [RESID:] xref: RESID:AA0022 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32757 relationship: is_enantiomer_of CHEBI:30002 relationship: is_substituent_group_from CHEBI:16633 relationship: is_conjugate_acid_of CHEBI:30003 [Term] id: CHEBI:21386 name: bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum is_a: CHEBI:37146 relationship: has_functional_parent CHEBI:30000 [Term] id: CHEBI:30015 name: L-valine residue synonym: "L-valyl" RELATED [ChEBI:] synonym: "L-valine residue" EXACT [JCBN:] synonym: "V" RELATED [JCBN:] synonym: "L-valine" RELATED [RESID:] synonym: "Val" RELATED [JCBN:] synonym: "-Val-" RELATED [JCBN:] synonym: "C5H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0020 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32861 relationship: is_enantiomer_of CHEBI:50328 relationship: is_substituent_group_from CHEBI:16414 [Term] id: CHEBI:29954 name: L-tryptophan residue synonym: "L-tryptophyl" RELATED [ChEBI:] synonym: "L-tryptophan" RELATED [RESID:] synonym: "-Trp-" RELATED [JCBN:] synonym: "L-tryptophan residue" EXACT [JCBN:] synonym: "Trp" RELATED [JCBN:] synonym: "W" RELATED [JCBN:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] xref: RESID:AA0018 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32732 relationship: is_enantiomer_of CHEBI:29955 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:20251 name: 4-(L-tryptophan-2-yl)-L-tryptophyl quinone group synonym: "4-(2'-tryptophyl)tryptophan-6,7-dione" RELATED [RESID:] synonym: "4'-(L-tryptophan)-L-tryptophyl quinone" RELATED [RESID:] synonym: "alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-(2,4'-bi-1H-indole)-3,3'-dipropanoic acid" RELATED [RESID:] synonym: "TTQ" RELATED [RESID:] synonym: "tryptophan tryptophylquinone" RELATED [UniProt:] synonym: "4'-tryptophan-tryptophylquinone" RELATED [RESID:] synonym: "C22H16N4O4" RELATED FORMULA [ChEBI:] xref: COMe:BIM000262 "COMe" xref: RESID:AA0149 "RESID" is_a: CHEBI:27164 is_a: CHEBI:21410 relationship: has_functional_parent CHEBI:29954 [Term] id: CHEBI:46858 name: L-tyrosine residue alt_id: CHEBI:46207 alt_id: CHEBI:29975 synonym: "Tyr" RELATED [JCBN:] synonym: "L-tyrosyl" RELATED [ChEBI:] synonym: "L-tyrosine residue" EXACT [JCBN:] synonym: "Y" RELATED [JCBN:] synonym: "L-tyrosine" RELATED [RESID:] synonym: "L-tyrosine acid residue" RELATED [JCBN:] synonym: "C9H9NO2" RELATED FORMULA [RESID:] xref: PDBeChem:TYR_LL "PDBeChem" xref: RESID:AA0019 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32789 relationship: is_enantiomer_of CHEBI:29976 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:30006 name: L-leucine residue synonym: "L-leucyl" RELATED [ChEBI:] synonym: "-Leu-" RELATED [JCBN:] synonym: "L-leucine residue" EXACT [JCBN:] synonym: "L" RELATED [JCBN:] synonym: "Leu" RELATED [JCBN:] synonym: "L-leucine" RELATED [RESID:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0011 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32630 relationship: is_enantiomer_of CHEBI:30005 relationship: is_substituent_group_from CHEBI:15603 [Term] id: CHEBI:33716 name: N-terminal canonical amino-acid residue synonym: "N-terminal canonical amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33715 is_a: CHEBI:33700 [Term] id: CHEBI:32433 name: L-alanyl group synonym: "(2S)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanyl" RELATED [JCBN:] synonym: "Ala-" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22280 relationship: is_enantiomer_of CHEBI:32437 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16977 [Term] id: CHEBI:32462 name: L-alpha-aspartyl group synonym: "L-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-1-yl" RELATED [IUPAC:] synonym: "(2S)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "Asp-" RELATED [JCBN:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22445 relationship: is_enantiomer_of CHEBI:32466 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17053 relationship: is_tautomer_of CHEBI:64720 [Term] id: CHEBI:46855 name: L-alpha-glutamyl group alt_id: CHEBI:32473 alt_id: CHEBI:42952 synonym: "L-glutam-1-yl" RELATED [IUPAC:] synonym: "Glu-" RELATED [JCBN:] synonym: "L-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] xref: PDBeChem:GLU_LSN3 "PDBeChem" relationship: is_tautomer_of CHEBI:64721 is_a: CHEBI:22453 relationship: is_enantiomer_of CHEBI:32479 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:32684 name: L-arginyl group synonym: "(2S)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Arg-" RELATED [JCBN:] synonym: "L-arginyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22619 relationship: is_enantiomer_of CHEBI:32691 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16467 [Term] id: CHEBI:50348 name: L-asparaginyl group alt_id: CHEBI:40943 alt_id: CHEBI:32652 synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "L-asparaginyl" RELATED [JCBN:] synonym: "(2S)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Asn-" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:ASN_LSN3 "PDBeChem" is_a: CHEBI:22656 relationship: is_enantiomer_of CHEBI:32653 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:32447 name: L-cysteinyl group synonym: "(2R)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Cys-" RELATED [JCBN:] synonym: "L-cysteinyl" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:23511 relationship: is_enantiomer_of CHEBI:32452 relationship: is_substituent_group_from CHEBI:17561 is_a: CHEBI:33716 [Term] id: CHEBI:32667 name: L-glutaminyl group synonym: "L-glutaminyl" RELATED [JCBN:] synonym: "Gln-" RELATED [JCBN:] synonym: "(2S)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24320 relationship: is_enantiomer_of CHEBI:32674 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:32514 name: L-histidyl group synonym: "L-histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "His-" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37906 relationship: is_enantiomer_of CHEBI:32522 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:15971 [Term] id: CHEBI:32606 name: L-isoleucyl group synonym: "L-isoleucyl" RELATED [JCBN:] synonym: "(2S,3S)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ile-" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37905 relationship: is_enantiomer_of CHEBI:32610 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:32621 name: L-leucyl group synonym: "L-leucyl" RELATED [JCBN:] synonym: "(2S)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Leu-" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37904 relationship: is_enantiomer_of CHEBI:32625 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:15603 [Term] id: CHEBI:49038 name: L-methionyl group alt_id: CHEBI:43976 alt_id: CHEBI:32633 synonym: "L-Methionine" RELATED [PDBeChem:] synonym: "Met-" RELATED [JCBN:] synonym: "L-methionyl" RELATED [JCBN:] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] xref: PDBeChem:MET_LSN3 "PDBeChem" is_a: CHEBI:37902 relationship: is_enantiomer_of CHEBI:32640 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:49298 name: N-formyl-L-methionyl group alt_id: CHEBI:33718 alt_id: CHEBI:42505 synonym: "fMet-" RELATED [JCBN:] synonym: "N-formyl-L-methionyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "formylmethionyl" RELATED [JCBN:] synonym: "fMet" RELATED [JCBN:] synonym: "N-formyl-L-methionine" RELATED [RESID:] synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoyl" RELATED [ChEBI:] synonym: "N-FORMYLMETHIONINE" RELATED [PDBeChem:] synonym: "C6H10NO2S" RELATED FORMULA [ChEBI:] xref: RESID:AA0021 "RESID" xref: PDBeChem:FME "PDBeChem" relationship: is_substituent_group_from CHEBI:16552 is_a: CHEBI:33716 relationship: has_functional_parent CHEBI:49038 [Term] id: CHEBI:32496 name: L-phenylalanyl group synonym: "(2S)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-phenylalanyl" RELATED [JCBN:] synonym: "Phe-" RELATED [JCBN:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:25987 relationship: is_enantiomer_of CHEBI:32500 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:9642 name: N-tosyl-L-phenylalanyl chloromethyl ketone def: "The N-tosyl derivative of L-phenylalanyl chloromethyl ketone." [] synonym: "L-1-Tosylamido-2-phenylethyl chloromethyl ketone" RELATED [ChemIDplus:] synonym: "l-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "Tos-Phe-CH2Cl" RELATED [KEGG COMPOUND:] synonym: "TPCK" RELATED [KEGG COMPOUND:] synonym: "N-Tosyl-L-phenylalanyl chloromethyl ketone" EXACT [KEGG COMPOUND:] synonym: "Tosylphenylalanyl chloromethyl ketone" RELATED [ChemIDplus:] synonym: "N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Tosyl-L-phenylalanine chloromethyl ketone" RELATED [ChemIDplus:] synonym: "C17H18ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUQNUAYKLCRME-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02088 "KEGG COMPOUND" xref: ChemIDplus:402-71-1 "CAS Registry Number" xref: KEGG COMPOUND:402-71-1 "CAS Registry Number" xref: Beilstein:6895141 "Beilstein Registry Number" xref: ChEMBL:195707 "ChEMBL COMPOUND" is_a: CHEBI:47220 is_a: CHEBI:35358 relationship: has_part CHEBI:32496 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:48353 [Term] id: CHEBI:32865 name: L-prolyl group synonym: "L-prolyl" RELATED [JCBN:] synonym: "Pro-" RELATED [JCBN:] synonym: "(2S)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:26274 relationship: is_enantiomer_of CHEBI:32869 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17203 [Term] id: CHEBI:32745 name: L-selenocysteinyl group synonym: "Sec-" RELATED [ChEBI:] synonym: "L-selenocysteinyl" RELATED [JCBN:] synonym: "(2R)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32755 relationship: is_enantiomer_of CHEBI:32749 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16633 [Term] id: CHEBI:32838 name: L-seryl group alt_id: CHEBI:60336 def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of L-serine." [] synonym: "L-seryl" RELATED [JCBN:] synonym: "L-serinyl residue" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ser-" RELATED [JCBN:] synonym: "(2S)-2-amino-3-hydroxypropanoyl" RELATED [SUBMITTER:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] xref: SUBMITTER:10655517 "PubMed citation" is_a: CHEBI:37901 relationship: is_enantiomer_of CHEBI:32842 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:32823 name: L-threonyl group synonym: "Thr-" RELATED [JCBN:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl" RELATED [JCBN:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37900 relationship: is_enantiomer_of CHEBI:32829 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:32706 name: L-tryptophyl group synonym: "L-tryptophyl" RELATED [JCBN:] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Trp-" RELATED [JCBN:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37899 relationship: is_enantiomer_of CHEBI:32718 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:32764 name: L-tyrosyl group synonym: "Tyr-" RELATED [JCBN:] synonym: "L-tyrosyl" RELATED [JCBN:] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37898 relationship: is_enantiomer_of CHEBI:32778 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:32853 name: L-valyl group synonym: "L-valyl" RELATED [JCBN:] synonym: "Val-" RELATED [JCBN:] synonym: "(2S)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37897 relationship: is_enantiomer_of CHEBI:32857 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16414 [Term] id: CHEBI:46740 name: glycyl group alt_id: CHEBI:42916 alt_id: CHEBI:24411 synonym: "aminoacetyl" RELATED [IUPAC:] synonym: "Gly-" RELATED [JCBN:] synonym: "H2N-CH2-CO-" RELATED [IUPAC:] synonym: "glycyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] xref: PDBeChem:GLY_LSN3 "PDBeChem" is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:15428 is_a: CHEBI:33716 [Term] id: CHEBI:53137 name: Se-methyl-L-selenocysteinyl group def: "An L-alpha-amino acyl group having methylselanylmethyl as the side-chain." [] synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:53136 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:27812 relationship: is_enantiomer_of CHEBI:53138 [Term] id: CHEBI:53138 name: Se-methyl-D-selenocysteinyl group def: "A D-alpha-amino acyl group having methylselanylmethyl as the side-chain." [] synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:53136 is_a: CHEBI:33716 relationship: is_enantiomer_of CHEBI:53137 relationship: is_substituent_group_from CHEBI:53125 [Term] id: CHEBI:33717 name: C-terminal canonical amino-acid residue synonym: "C-terminal canonical amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33713 is_a: CHEBI:33700 [Term] id: CHEBI:32434 name: L-alanino group synonym: "-Ala" RELATED [JCBN:] synonym: "[(1S)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanino" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:16977 is_a: CHEBI:22279 relationship: is_enantiomer_of CHEBI:32438 [Term] id: CHEBI:32448 name: L-cysteino group synonym: "-Cys" RELATED [JCBN:] synonym: "L-cysteino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "[(1R)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17561 is_a: CHEBI:32459 relationship: is_enantiomer_of CHEBI:32453 is_a: CHEBI:33717 [Term] id: CHEBI:46738 name: glycino group alt_id: CHEBI:42828 alt_id: CHEBI:24376 synonym: "-HN-CH2-COOH" RELATED [IUPAC:] synonym: "-Gly" RELATED [JCBN:] synonym: "(carboxymethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "glycino" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:GLY_LEO2 "PDBeChem" is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:15428 is_a: CHEBI:33717 [Term] id: CHEBI:32607 name: L-isoleucino group synonym: "L-isoleucino" RELATED [JCBN:] synonym: "-Ile" RELATED [JCBN:] synonym: "[(1S,2S)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32614 relationship: is_enantiomer_of CHEBI:32611 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:32622 name: L-leucino group synonym: "L-leucino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Leu" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32629 relationship: is_substituent_group_from CHEBI:15603 relationship: is_enantiomer_of CHEBI:32626 [Term] id: CHEBI:49037 name: L-methionino group alt_id: CHEBI:32634 alt_id: CHEBI:43867 synonym: "L-methionino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Met" RELATED [JCBN:] synonym: "L-Methionine" RELATED [PDBeChem:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] xref: PDBeChem:MET_LEO2 "PDBeChem" is_a: CHEBI:33717 is_a: CHEBI:25231 relationship: is_enantiomer_of CHEBI:32641 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:32501 name: L-phenylalanino group synonym: "L-phenylalanino" RELATED [JCBN:] synonym: "-Phe" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:25986 relationship: is_enantiomer_of CHEBI:32502 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:32866 name: L-prolino group synonym: "(2S)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-Pro" RELATED [JCBN:] synonym: "L-prolino" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17203 is_a: CHEBI:32873 relationship: is_enantiomer_of CHEBI:32870 [Term] id: CHEBI:32746 name: L-selenocysteino group synonym: "[(1R)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Sec" RELATED [JCBN:] synonym: "L-selenocysteino" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:16633 is_a: CHEBI:32756 relationship: is_enantiomer_of CHEBI:32748 [Term] id: CHEBI:32839 name: L-serino group synonym: "[(1S)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serino" RELATED [JCBN:] synonym: "-Ser" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32847 relationship: is_enantiomer_of CHEBI:32843 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:32824 name: L-threonino group synonym: "-Thr" RELATED [JCBN:] synonym: "L-threonino" RELATED [JCBN:] synonym: "[(1S,2R)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:26988 relationship: is_enantiomer_of CHEBI:32830 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:32708 name: L-tryptophano group synonym: "N(alpha)-L-tryptophano" RELATED [ChEBI:] synonym: "-Trp" RELATED [JCBN:] synonym: "L-tryptophano" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:27165 relationship: is_enantiomer_of CHEBI:32719 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:46857 name: L-tyrosino group alt_id: CHEBI:46303 alt_id: CHEBI:32765 synonym: "-Tyr" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosino" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] xref: PDBeChem:TYR_LEO2 "PDBeChem" is_a: CHEBI:33717 is_a: CHEBI:27178 relationship: is_enantiomer_of CHEBI:32779 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:32854 name: L-valino group synonym: "L-valino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Val" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16414 is_a: CHEBI:33717 is_a: CHEBI:27268 relationship: is_enantiomer_of CHEBI:32858 [Term] id: CHEBI:32465 name: L-asparto group synonym: "-Asp" RELATED [JCBN:] synonym: "[(1S)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "L-asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17053 is_a: CHEBI:22662 relationship: is_enantiomer_of CHEBI:32469 [Term] id: CHEBI:46854 name: L-glutamo group alt_id: CHEBI:42909 alt_id: CHEBI:32476 synonym: "L-glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1S)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "-Glu" RELATED [JCBN:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] xref: PDBeChem:GLU_LEO2 "PDBeChem" is_a: CHEBI:33717 is_a: CHEBI:24321 relationship: is_enantiomer_of CHEBI:32482 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:32515 name: N(2)-L-histidino group synonym: "N(alpha)-L-histidino" RELATED [ChEBI:] synonym: "N(2)-L-histidino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-His" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:24601 relationship: is_enantiomer_of CHEBI:32518 [Term] id: CHEBI:32654 name: N(2)-L-asparagino group synonym: "-Asn" RELATED [JCBN:] synonym: "N(2)-L-asparagino" RELATED [JCBN:] synonym: "N(alpha)-L-asparagino" RELATED [ChEBI:] synonym: "[(1S)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17196 is_a: CHEBI:32662 relationship: is_enantiomer_of CHEBI:32658 [Term] id: CHEBI:32668 name: N(2)-L-glutamino group synonym: "-Gln" RELATED [JCBN:] synonym: "N(2)-L-glutamino" RELATED [JCBN:] synonym: "[(1S)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-L-glutamino" RELATED [ChEBI:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:21816 relationship: is_enantiomer_of CHEBI:32675 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:32685 name: N(2)-L-arginino group synonym: "-Arg" RELATED [JCBN:] synonym: "[(1S)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-L-arginino" RELATED [JCBN:] synonym: "N(alpha)-L-arginino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32698 relationship: is_enantiomer_of CHEBI:32693 relationship: is_substituent_group_from CHEBI:16467 [Term] id: CHEBI:53139 name: Se-methylselenocysteino group def: "A C-terminal canonical amino-acid residue having methylselanylmethyl as the side-chain." [] synonym: "(1-carboxy-2-methylselanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "Se-methylselenocysteino" RELATED [ChEBI:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:9068 [Term] id: CHEBI:53140 name: Se-methyl-L-selenocysteino group def: "A C-terminal canonical L-amino-acid residue having methylselanylmethyl as the side-chain." [] synonym: "[(1R)-1-carboxy-2-methylselanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "Se-methyl-L-selenocysteino" RELATED [ChEBI:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:53139 relationship: is_substituent_group_from CHEBI:27812 relationship: is_enantiomer_of CHEBI:53141 [Term] id: CHEBI:53141 name: Se-methyl-D-selenocysteino group def: "An Se-methylselenocysteino group having D-configuration." [] synonym: "Se-methyl-D-selenocysteino" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-methylselanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:53139 relationship: is_enantiomer_of CHEBI:53140 relationship: is_substituent_group_from CHEBI:53125 [Term] id: CHEBI:32756 name: selenocysteino group synonym: "(1-carboxy-2-selanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteino" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:9093 is_a: CHEBI:24433 is_a: CHEBI:33717 [Term] id: CHEBI:32748 name: D-selenocysteino group synonym: "[(1S)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Sec" RELATED [JCBN:] synonym: "D-selenocysteino" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:32756 relationship: is_substituent_group_from CHEBI:30001 relationship: is_enantiomer_of CHEBI:32746 [Term] id: CHEBI:33726 name: canonical amino-acid residue anion synonym: "canonical amino-acid residue anions" RELATED [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:35416 [Term] id: CHEBI:30003 name: L-selenocysteinate residue synonym: "-Sec(-)-" RELATED [ChEBI:] synonym: "Sec(-)" RELATED [ChEBI:] synonym: "L-selenocysteinate residue" EXACT [JCBN:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 is_a: CHEBI:32758 relationship: is_enantiomer_of CHEBI:30004 relationship: is_conjugate_base_of CHEBI:30000 [Term] id: CHEBI:33727 name: canonical amino-acid residue cation synonym: "canonical amino-acid residue cations" RELATED [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:35415 [Term] id: CHEBI:33728 name: canonical amino-acid residue radical synonym: "canonical amino-acid residue radicals" RELATED [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:35417 [Term] id: CHEBI:53134 name: Se-methyl-L-selenocysteine residue def: "An L-alpha-amino acid residue having methylselanylmethyl as the side-chain." [] synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:] synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:53133 is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:27812 relationship: is_enantiomer_of CHEBI:53135 [Term] id: CHEBI:53135 name: Se-methyl-D-selenocysteine residue def: "A D-alpha-amino acid residue having methylselanylmethyl as the side-chain." [] synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:] synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:53133 relationship: is_enantiomer_of CHEBI:53134 relationship: is_substituent_group_from CHEBI:53125 [Term] id: CHEBI:33713 name: C-terminal alpha-amino-acid residue synonym: "C-terminal alpha-amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33711 is_a: CHEBI:33710 [Term] id: CHEBI:46930 name: N(2)-ornithino group synonym: "N(alpha)-ornithino" RELATED [ChEBI:] synonym: "(4-amino-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-ornithino" RELATED [JCBN:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33713 relationship: is_substituent_group_from CHEBI:18257 [Term] id: CHEBI:44548 name: N(2)-L-ornithino group synonym: "[(1S)-4-amino-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-L-ornithino" RELATED [ChEBI:] synonym: "N(2)-L-ornithino" RELATED [JCBN:] synonym: "-Orn" RELATED [JCBN:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46930 [Term] id: CHEBI:33715 name: N-terminal alpha-amino-acid residue alt_id: CHEBI:7345 alt_id: CHEBI:33714 synonym: "N-Terminal amino acid" RELATED [KEGG COMPOUND:] synonym: "N-terminal alpha-amino-acid residues" RELATED [ChEBI:] synonym: "C2H3NOR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01076 "KEGG COMPOUND" is_a: CHEBI:33712 is_a: CHEBI:33710 [Term] id: CHEBI:46929 name: ornithyl group synonym: "ornithyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 is_a: CHEBI:33715 [Term] id: CHEBI:44700 name: L-ornithyl group synonym: "(2S)-2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Orn-" RELATED [JCBN:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46929 [Term] id: CHEBI:30770 name: half-cystyl group synonym: "3-amino-4-oxo-1-thiabutane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "half-cystyl" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33715 [Term] id: CHEBI:32441 name: alanine residue synonym: "alanine residue" EXACT [JCBN:] synonym: "alanyl" RELATED [ChEBI:] synonym: "C3H5NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16449 is_a: CHEBI:33710 [Term] id: CHEBI:29949 name: D-alanine residue synonym: "D-Ala" RELATED [JCBN:] synonym: "DAla" RELATED [JCBN:] synonym: "D-alanine" RELATED [RESID:] synonym: "D-alanine residue" EXACT [UniProt:] synonym: "D-alanine residue" EXACT [JCBN:] synonym: "D-alanyl" RELATED [ChEBI:] synonym: "-D-Ala-" RELATED [JCBN:] synonym: "C3H5NO" RELATED FORMULA [RESID:] xref: PDBeChem:DAL "PDBeChem" xref: RESID:AA0191 "RESID" relationship: is_substituent_group_from CHEBI:15570 relationship: is_enantiomer_of CHEBI:46217 is_a: CHEBI:32441 [Term] id: CHEBI:32460 name: cysteine residue synonym: "cysteinyl" RELATED [ChEBI:] synonym: "cysteine acid residue" RELATED [JCBN:] synonym: "cysteine residue" EXACT [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32461 is_a: CHEBI:33710 [Term] id: CHEBI:29951 name: D-cysteine residue synonym: "D-cysteine residue" EXACT [JCBN:] synonym: "D-cysteine acid residue" RELATED [JCBN:] synonym: "DCys" RELATED [JCBN:] synonym: "D-cysteinyl" RELATED [ChEBI:] synonym: "D-Cys" RELATED [JCBN:] synonym: "-D-Cys-" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16375 is_a: CHEBI:32460 relationship: is_conjugate_acid_of CHEBI:29963 relationship: is_enantiomer_of CHEBI:29950 [Term] id: CHEBI:32470 name: aspartic acid residue synonym: "aspartic acid residue" EXACT [JCBN:] synonym: "aspartic residue" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22660 relationship: is_conjugate_acid_of CHEBI:32471 is_a: CHEBI:33710 [Term] id: CHEBI:48094 name: D-aspartic acid residue alt_id: CHEBI:29960 alt_id: CHEBI:41764 synonym: "D-aspartic acid residue" EXACT [JCBN:] synonym: "D-aspartic residue" RELATED [JCBN:] synonym: "-D-Asp-" RELATED [JCBN:] synonym: "D-aspartyl" RELATED [ChEBI:] synonym: "D-Asp" RELATED [JCBN:] synonym: "DAsp" RELATED [JCBN:] synonym: "D-ASPARTIC ACID" RELATED [PDBeChem:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] xref: PDBeChem:DAS "PDBeChem" relationship: is_substituent_group_from CHEBI:17364 is_a: CHEBI:32470 relationship: is_enantiomer_of CHEBI:29958 relationship: is_conjugate_acid_of CHEBI:29962 [Term] id: CHEBI:32483 name: glutamic acid residue synonym: "glutamic residue" RELATED [JCBN:] synonym: "glutamic acid residue" EXACT [JCBN:] synonym: "glutamyl" RELATED [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18237 relationship: is_conjugate_acid_of CHEBI:32484 is_a: CHEBI:33710 [Term] id: CHEBI:48096 name: D-glutamic acid residue alt_id: CHEBI:42039 alt_id: CHEBI:29971 synonym: "D-GLUTAMIC ACID" RELATED [PDBeChem:] synonym: "-D-Glu-" RELATED [JCBN:] synonym: "D-glutamic acid residue" EXACT [JCBN:] synonym: "D-Glu" RELATED [JCBN:] synonym: "DGlu" RELATED [JCBN:] synonym: "D-glutamic residue" RELATED [JCBN:] synonym: "D-glutamyl" RELATED [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] xref: PDBeChem:DGL "PDBeChem" is_a: CHEBI:32483 relationship: is_enantiomer_of CHEBI:29972 relationship: is_conjugate_acid_of CHEBI:29974 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32503 name: phenylalanine residue synonym: "phenylalanine residue" EXACT [JCBN:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:29996 name: D-phenylalanine residue synonym: "D-Phe" RELATED [JCBN:] synonym: "DPhe" RELATED [JCBN:] synonym: "D-phenylalanyl" RELATED [ChEBI:] synonym: "-D-Phe-" RELATED [JCBN:] synonym: "D-phenylalanine" RELATED [RESID:] synonym: "D-phenylalanine residue" EXACT [JCBN:] synonym: "C9H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0194 "RESID" is_a: CHEBI:32503 relationship: is_enantiomer_of CHEBI:29997 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:32535 name: histidine residue synonym: "histidine base residue" RELATED [JCBN:] synonym: "histidyl" RELATED [ChEBI:] synonym: "histidine residue" EXACT [JCBN:] synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27570 relationship: is_conjugate_base_of CHEBI:32536 [Term] id: CHEBI:29980 name: D-histidine residue synonym: "-D-His-" RELATED [JCBN:] synonym: "D-histidyl" RELATED [ChEBI:] synonym: "D-histidine residue" EXACT [JCBN:] synonym: "D-histidine base residue" RELATED [JCBN:] synonym: "D-His" RELATED [ChEBI:] synonym: "DHis" RELATED [ChEBI:] synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32535 relationship: is_enantiomer_of CHEBI:29979 relationship: is_substituent_group_from CHEBI:27947 relationship: is_conjugate_base_of CHEBI:29981 [Term] id: CHEBI:32615 name: isoleucine residue synonym: "isoleucyl" RELATED [ChEBI:] synonym: "isoleucine residue" EXACT [JCBN:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:24898 [Term] id: CHEBI:30010 name: D-isoleucine residue synonym: "D-Ile" RELATED [JCBN:] synonym: "-D-Ile-" RELATED [JCBN:] synonym: "D-isoleucine residue" EXACT [JCBN:] synonym: "DIle" RELATED [JCBN:] synonym: "D-isoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:32615 relationship: is_enantiomer_of CHEBI:30009 relationship: is_substituent_group_from CHEBI:27730 [Term] id: CHEBI:32630 name: leucine residue synonym: "leucine residue" EXACT [JCBN:] synonym: "leucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:25017 [Term] id: CHEBI:30005 name: D-leucine residue synonym: "D-leucine" RELATED [RESID:] synonym: "D-leucyl" RELATED [ChEBI:] synonym: "D-leucine residue" EXACT [JCBN:] synonym: "DLeu" RELATED [JCBN:] synonym: "-D-Leu-" RELATED [JCBN:] synonym: "D-Leu" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0197 "RESID" is_a: CHEBI:32630 relationship: is_enantiomer_of CHEBI:30006 relationship: is_substituent_group_from CHEBI:28225 [Term] id: CHEBI:32648 name: methionine residue synonym: "methionyl" RELATED [ChEBI:] synonym: "methionine residue" EXACT [JCBN:] synonym: "C5H9NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:29984 name: D-methionine residue synonym: "D-Met" RELATED [JCBN:] synonym: "D-methionyl" RELATED [ChEBI:] synonym: "-D-Met-" RELATED [JCBN:] synonym: "DMet" RELATED [JCBN:] synonym: "D-methionine residue" EXACT [JCBN:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] xref: RESID:AA0193 "RESID" is_a: CHEBI:32648 relationship: is_enantiomer_of CHEBI:16044 relationship: is_substituent_group_from CHEBI:16867 [Term] id: CHEBI:32664 name: asparagine residue synonym: "asparaginyl" RELATED [ChEBI:] synonym: "asparagine residue" EXACT [JCBN:] synonym: "C4H6N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:50349 name: D-asparagine residue alt_id: CHEBI:42123 alt_id: CHEBI:29957 synonym: "D-ASPARAGINE" RELATED [PDBeChem:] synonym: "DAsn" RELATED [JCBN:] synonym: "D-Asn" RELATED [JCBN:] synonym: "D-asparagine" RELATED [RESID:] synonym: "-D-Asn-" RELATED [JCBN:] synonym: "D-asparagine residue" EXACT [JCBN:] synonym: "D-asparaginyl" RELATED [ChEBI:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] xref: PDBeChem:DSG "PDBeChem" xref: RESID:AA0196 "RESID" is_a: CHEBI:32664 relationship: is_enantiomer_of CHEBI:50347 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:32874 name: proline residue synonym: "prolyl" RELATED [ChEBI:] synonym: "proline residue" EXACT [JCBN:] synonym: "C5H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:26271 [Term] id: CHEBI:30018 name: D-proline residue synonym: "D-proline residue" EXACT [JCBN:] synonym: "D-prolyl" RELATED [ChEBI:] synonym: "D-Pro" RELATED [JCBN:] synonym: "DPro" RELATED [JCBN:] synonym: "-D-Pro-" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:32874 relationship: is_enantiomer_of CHEBI:50342 relationship: is_substituent_group_from CHEBI:16313 [Term] id: CHEBI:32677 name: glutamine residue synonym: "glutamine residue" EXACT [JCBN:] synonym: "glutaminyl" RELATED [ChEBI:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:48097 name: D-glutamine residue alt_id: CHEBI:41984 alt_id: CHEBI:30012 synonym: "D-GLUTAMINE" RELATED [PDBeChem:] synonym: "D-glutamine residue" EXACT [JCBN:] synonym: "D-Gln" RELATED [JCBN:] synonym: "D-glutaminyl" RELATED [ChEBI:] synonym: "DGln" RELATED [JCBN:] synonym: "-D-Gln-" RELATED [JCBN:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:DGN "PDBeChem" is_a: CHEBI:32677 relationship: is_enantiomer_of CHEBI:30011 relationship: is_substituent_group_from CHEBI:17061 [Term] id: CHEBI:32700 name: arginine residue synonym: "arginine base residue" RELATED [JCBN:] synonym: "arginine residue" EXACT [JCBN:] synonym: "arginyl" RELATED [ChEBI:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:29016 relationship: is_conjugate_base_of CHEBI:32699 [Term] id: CHEBI:29953 name: D-arginine residue synonym: "D-arginine base residue" RELATED [JCBN:] synonym: "D-Arg" RELATED [JCBN:] synonym: "DArg" RELATED [JCBN:] synonym: "D-arginine residue" EXACT [JCBN:] synonym: "D-arginyl" RELATED [ChEBI:] synonym: "-D-Arg-" RELATED [JCBN:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32700 relationship: is_enantiomer_of CHEBI:29952 relationship: is_substituent_group_from CHEBI:15816 relationship: is_conjugate_base_of CHEBI:29966 [Term] id: CHEBI:32848 name: serine residue synonym: "seryl" RELATED [ChEBI:] synonym: "serine residue" EXACT [JCBN:] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:17822 [Term] id: CHEBI:29998 name: D-serine residue synonym: "D-Ser" RELATED [JCBN:] synonym: "D-serine residue" EXACT [JCBN:] synonym: "-D-Ser-" RELATED [JCBN:] synonym: "D-seryl" RELATED [ChEBI:] synonym: "D-serine" RELATED [RESID:] synonym: "DSer" RELATED [JCBN:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] xref: RESID:AA0195 "RESID" is_a: CHEBI:32848 relationship: is_enantiomer_of CHEBI:29999 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:32835 name: threonine residue synonym: "threonine residue" EXACT [JCBN:] synonym: "threonyl" RELATED [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:30014 name: D-threonine residue synonym: "D-threonine residue" EXACT [JCBN:] synonym: "DThr" RELATED [ChEBI:] synonym: "D-threonyl" RELATED [ChEBI:] synonym: "-D-Thr-" RELATED [JCBN:] synonym: "D-Thr" RELATED [JCBN:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32835 relationship: is_enantiomer_of CHEBI:30013 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:32757 name: selenocysteine residue synonym: "selenocysteine acid residue" RELATED [JCBN:] synonym: "selenocysteine residue" EXACT [JCBN:] synonym: "selenocysteinyl" RELATED [ChEBI:] synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:9093 relationship: is_conjugate_acid_of CHEBI:32758 [Term] id: CHEBI:30002 name: D-selenocysteine residue synonym: "D-selenocysteinyl" RELATED [ChEBI:] synonym: "DSec" RELATED [JCBN:] synonym: "D-selenocysteine acid residue" RELATED [JCBN:] synonym: "D-Sec" RELATED [JCBN:] synonym: "-D-Sec-" RELATED [JCBN:] synonym: "D-selenocysteine residue" EXACT [JCBN:] synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32757 relationship: is_enantiomer_of CHEBI:30000 relationship: is_substituent_group_from CHEBI:30001 relationship: is_conjugate_acid_of CHEBI:30004 [Term] id: CHEBI:32861 name: valine residue synonym: "valyl" RELATED [ChEBI:] synonym: "valine residue" EXACT [JCBN:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:50328 name: D-valine residue alt_id: CHEBI:30016 alt_id: CHEBI:42118 synonym: "DVal" RELATED [JCBN:] synonym: "D-Val" RELATED [JCBN:] synonym: "-D-Val-" RELATED [JCBN:] synonym: "D-valyl" RELATED [ChEBI:] synonym: "D-valine residue" EXACT [JCBN:] synonym: "D-VALINE" RELATED [PDBeChem:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] xref: PDBeChem:DVA "PDBeChem" is_a: CHEBI:32861 relationship: is_enantiomer_of CHEBI:30015 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:32732 name: tryptophan residue synonym: "tryptophan residue" EXACT [JCBN:] synonym: "tryptophyl" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:29955 name: D-tryptophan residue synonym: "D-Trp" RELATED [JCBN:] synonym: "DTrp" RELATED [JCBN:] synonym: "D-tryptophyl" RELATED [ChEBI:] synonym: "D-tryptophan" RELATED [RESID:] synonym: "D-tryptophan residue" EXACT [JCBN:] synonym: "-D-Trp-" RELATED [JCBN:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] xref: RESID:AA0198 "RESID" is_a: CHEBI:32732 relationship: is_enantiomer_of CHEBI:29954 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:32789 name: tyrosine residue synonym: "tyrosine residue" EXACT [JCBN:] synonym: "tyrosine acid residue" RELATED [JCBN:] synonym: "tyrosyl" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:29976 name: D-tyrosine residue synonym: "DTyr" RELATED [JCBN:] synonym: "D-tyrosine residue" EXACT [JCBN:] synonym: "D-tyrosyl" RELATED [ChEBI:] synonym: "D-Tyr" RELATED [JCBN:] synonym: "D-tyrosine acid residue" RELATED [JCBN:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32789 relationship: is_enantiomer_of CHEBI:46858 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:35416 name: alpha-amino-acid residue anion synonym: "alpha-amino-acid residue anions" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:32790 name: tyrosinate residue synonym: "tyrosinate residue" EXACT [JCBN:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 [Term] id: CHEBI:29977 name: L-tyrosinate residue synonym: "L-tyrosinate residue" EXACT [JCBN:] synonym: "-Tyr(-)-" RELATED [ChEBI:] synonym: "Tyr(-)" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32790 relationship: is_enantiomer_of CHEBI:29978 [Term] id: CHEBI:29978 name: D-tyrosinate residue synonym: "D-tyrosinate residue" EXACT [JCBN:] synonym: "D-Tyr(-)" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32790 relationship: is_enantiomer_of CHEBI:29977 [Term] id: CHEBI:32758 name: selenocysteinate residue synonym: "selenocysteinate residue" EXACT [JCBN:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:32757 [Term] id: CHEBI:30004 name: D-selenocysteinate residue synonym: "DSec(-)" RELATED [ChEBI:] synonym: "D-Sec(-)" RELATED [ChEBI:] synonym: "D-selenocysteinate residue" EXACT [JCBN:] synonym: "-D-Sec(-)-" RELATED [ChEBI:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32758 relationship: is_enantiomer_of CHEBI:30003 relationship: is_conjugate_base_of CHEBI:30002 [Term] id: CHEBI:61926 name: N-carboxy-L-methionine(1-) residue def: "An alpha-amino-acid residue anion derived from N-carboxy-L-methionine residue by removal of a proton from the carboxy group attached to the nitrogen." [] synonym: "N-carboxy-L-methionine residue(1-)" RELATED [ChEBI:] synonym: "N-carboxymethionine residue(1-)" RELATED [ChEBI:] synonym: "N-carboxymethionine(1-) residue" RELATED [ChEBI:] synonym: "C6H8NO4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:61924 [Term] id: CHEBI:61941 name: gamma-carboxy-L-glutamic acid(2-) residue def: "An alpha-amino-acid residue anion obtained by removal of a proton from both of the gamma-carboxy groups of gamma-carboxy-L-glutamic acid residue." [] synonym: "gamma-carboxy-L-glutamic acid residue(2-)" RELATED [ChEBI:] synonym: "C6H5NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:61939 [Term] id: CHEBI:61975 name: S-phospho-L-cysteine(2-) residue def: "An alpha-amino-acid residue anion derived from S-phospho-L-cysteine(2-)." [] synonym: "C3H4NO4PS" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CSP([O-])([O-])=O)C(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:61956 [Term] id: CHEBI:61978 name: O(4)-phosphonato-L-tyrosine(2-) residue def: "An alpha-amino-acid residue anion derived from O(4)-phosphonato-L-tyrosine(2-)" [] synonym: "O(4)-phosphotyrosine residue" RELATED [UniProt:] synonym: "C9H8NO5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:61972 [Term] id: CHEBI:61981 name: 3-selenino-L-alanine(1-) residue def: "An alpha-amino-acid residue anion that is the conjugate base of 3-selenino-L-alanine residue, arising from deprotonation of the selenino group." [] synonym: "C3H4NO3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:61980 [Term] id: CHEBI:35415 name: alpha-amino-acid residue cation def: "Any alpha-amino-acid residue that is positively charged." [] synonym: "alpha-amino-acid residue cations" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:61897 name: N(omega),N(omega)-dimethyl-L-arginine(1+) residue def: "An alpha-amino-acid residue cation resulting from the protonation of the imine nitrogen of N(omega),N(omega)-dimethyl-L-arginine residue." [] synonym: "N(G1),N(G1)-dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "N(G)-dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "N(G1),N(G1)-dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "asymmetric dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine residue(1+)" RELATED [ChEBI:] synonym: "N(G),N(G)-dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "guanidino-N,N-dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "N,N-dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "guanidino-N,N-dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine residue(1+)" RELATED [ChEBI:] synonym: "N(G)-dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "asymmetric dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "N,N-dimethylarginine residue(1+)" RELATED [ChEBI:] synonym: "N(omega),N(omega)-dimethyl-L-arginine residue(1+)" RELATED [ChEBI:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine(1+) residue" RELATED [ChEBI:] synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine residue(1+)" RELATED [ChEBI:] synonym: "N(G),N(G)-dimethylarginine(1+) residue" RELATED [ChEBI:] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine(1+) residue" RELATED [ChEBI:] synonym: "C8H17N4O2" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:61896 is_a: CHEBI:35415 [Term] id: CHEBI:61929 name: N(6)-methyl-L-lysine(1+) residue def: "An alpha-amino-acid residue cation resulting from the protonation of the N(6) nitrogen of N(6)-methyl-L-lysine residue" [] synonym: "N(6)-methyl-L-lysine residue(1+)" RELATED [ChEBI:] synonym: "C7H15N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_conjugate_acid_of CHEBI:61928 [Term] id: CHEBI:61976 name: N(6),N(6)-dimethyl-L-lysine(1+) residue def: "An alpha-amino-acid residue cation derived from N(6),N(6)-dimethyl-L-lysine(1+)." [] synonym: "N(6),N(6)-dimethyl-L-lysine residue" RELATED [UniProt:] synonym: "C8H17N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_conjugate_acid_of CHEBI:61969 [Term] id: CHEBI:35417 name: alpha-amino-acid residue radical synonym: "alpha-amino-acid residue radicals" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:35848 name: alloisoleucine residue synonym: "alloisoleucyl" RELATED [ChEBI:] synonym: "alloisoleucine residue" EXACT [JCBN:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:22359 [Term] id: CHEBI:30007 name: D-alloisoleucine residue synonym: "D-alloisoleucine residue" EXACT [JCBN:] synonym: "D-allo-isoleucine" RELATED [RESID:] synonym: "D-alloisoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0192 "RESID" is_a: CHEBI:35848 relationship: is_substituent_group_from CHEBI:20899 relationship: is_enantiomer_of CHEBI:30008 [Term] id: CHEBI:30008 name: L-alloisoleucine residue synonym: "L-alloisoleucine residue" EXACT [JCBN:] synonym: "L-alloisoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:35848 relationship: is_substituent_group_from CHEBI:43433 relationship: is_enantiomer_of CHEBI:30007 [Term] id: CHEBI:46928 name: ornithine residue synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 is_a: CHEBI:33710 [Term] id: CHEBI:44571 name: L-ornithine residue synonym: "Orn" RELATED [JCBN:] synonym: "L-ornithyl" RELATED [ChEBI:] synonym: "-Orn-" RELATED [JCBN:] synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46928 [Term] id: CHEBI:30652 name: 5-oxo-L-proline residue synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [RESID:] synonym: "5-oxo-L-prolyl" RELATED [ChEBI:] synonym: "Glp-" RELATED [JCBN:] synonym: "3)-N-acetyl-4-O-glycosyl-D-glucosaminyl]-L-asparagine residue def: "L-Fucose alpha1,3-linked to the innermost GlcNAc of an oligosaccharide residue linked to a glycoprotein L-asparagine residue at N(4)." [] synonym: "Fucalpha1-3GlcNAc-Asn" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc-Asn residue" RELATED [ChEBI:] synonym: "alpha1,3-fucosylated GlcNAc-Asn" RELATED [ChEBI:] synonym: "C18H28N3O11R" RELATED FORMULA [ChEBI:] xref: CiteXplore:7693094 "PubMed citation" xref: CiteXplore:1376112 "PubMed citation" relationship: has_part CHEBI:24281 is_a: CHEBI:33710 [Term] id: CHEBI:59108 name: N(4)-glycosylated L-asparagine residue def: "An L-asparagine residue having a glycosyl moiety attached to the side-chain amide nitrogen." [] synonym: "N(4)-glycosylated L-asparagine residues" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:59079 name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "A glycan residue involved in post-translational modification of proteins." [] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "(Glc)1 (GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G11960 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59080 name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "(Glc)1(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C80H132N4O62" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G00010 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59082 name: N-\{alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(Glc)2(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "C86H142N4O67" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G00171 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59084 name: N-\{alpha-Glc-(1->2)-alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "N-{alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "(Glc)3(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C92H152N4O72" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G00009 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59087 name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNac\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-DGlcNac}-L-Asn residue" RELATED [ChEBI:] synonym: "(GlcNAc)2(Man)5(Asn)1" RELATED [ChEBI:] synonym: "C50H82N4O37" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G00012 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59089 name: N-\{alpha-Man-(1->4)-alpha-Man-(1->4)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->4)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)8(Asn)1" RELATED [KEGG GLYCAN:] synonym: "N-{alpha-D-Man-(1->4)-alpha-D-Man-(1->4)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->4)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G04485 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:59092 name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->2)]-alpha-Man-(1->3)]-beta-Man-(1->4)-beta-GlcnAc-(1->4)-beta-GlcNAc\}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcnAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] xref: SUBMITTER:G01813 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60611 name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-Asn residue alt_id: CHEBI:60626 def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched undecasaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] is_a: CHEBI:59108 [Term] id: CHEBI:60615 name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched hexasaccharide consisting of three D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "(GlcNAc)3 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H75N5O32" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G00014 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60623 name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of seven D-mannosyl residues, one D-glucosyl residue and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(Glc)1 (GlcNAc)2 (Man)7" RELATED [KEGG GLYCAN:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G01848 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60624 name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlaNAc-(1->4)-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched undecasaccharide consisting of eight D-mannosyl residues, one D-glucosyl residue and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(Glc)1 (GlcNAc)2 (Man)8" RELATED [KEGG GLYCAN:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G01829 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60625 name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched octasaccharide consisting of five D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcNAc)3 (Man)5 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C58H95N5O42" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G00013 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60651 name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched heptasaccharide consisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcNAc)4 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C54H88N6O37" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G00015 "KEGG GLYCAN" is_a: CHEBI:59108 relationship: has_part CHEBI:63488 [Term] id: CHEBI:60627 name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlaNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G10695 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60628 name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido--2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G10694 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60640 name: N(4)-\{alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched nonasaccharide consisting of seven D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H102N4O47" RELATED FORMULA [ChEBI:] is_a: CHEBI:59108 [Term] id: CHEBI:60637 name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched nonasaccharide consisting of seven D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "(GlcNAc)2 (Man)7 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H102N4O47" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G10680 "KEGG GLYCAN" xref: KEGG GLYCAN:G12081 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:60629 name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G10819 "KEGG GLYCAN" is_a: CHEBI:59108 [Term] id: CHEBI:61884 name: N-methyl-L-phenylalanine residue def: "An alpha-amino-acid residue formed from N-methyl-L-phenylalanine" [] synonym: "C10H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:43980 [Term] id: CHEBI:61886 name: N-methyl-L-methionine residue def: "An alpha-amino-acid residue formed from N-methyl-L-methionine." [] synonym: "C6H11NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:61891 name: N(5)-methyl-L-glutamine residue def: "An alpha-amino-acid residue formed from N(5)-methyl-L-glutamine." [] synonym: "N(5)-methyl-L-glutaminyl" RELATED [ChEBI:] synonym: "C6H10N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:17592 [Term] id: CHEBI:61899 name: L-6'-bromotryptophan residue def: "An alpha-amino-acid residue derived from L-6'-bromotryptophan." [] synonym: "6-bromo-L-tryptophan residue" RELATED [ChEBI:] synonym: "C11H9BrN2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:47276 [Term] id: CHEBI:61888 name: N-acetylglycine residue def: "An alpha-amino-acid residue derived from N-acetylglycine." [] synonym: "N-acetylglycinyl" RELATED [ChEBI:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:40410 is_a: CHEBI:33710 [Term] id: CHEBI:61920 name: N-acetyl-L-alanine residue def: "An alpha-amino-acid residue derived from N-acetyl-L-alanine." [] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:40992 [Term] id: CHEBI:61922 name: N-methyl-L-alanine residue def: "An alpha-amino-acid residue derived from N-methyl-L-alanine." [] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:61924 name: N-carboxy-L-methionine residue def: "An alpha-amino-acid residue derived from N-carboxy-L-methionine." [] synonym: "N-carboxymethionine residue" RELATED [ChEBI:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41696 relationship: is_conjugate_acid_of CHEBI:61926 [Term] id: CHEBI:61928 name: N(6)-methyl-L-lysine residue def: "An alpha-amino-acid residue derived from N(6)-methyl-L-lysine." [] synonym: "N(epsilon)-methyllysine residue" RELATED [ChEBI:] synonym: "N(6)-methyllysine residue" RELATED [ChEBI:] synonym: "N(epsilon)-methyl-L-lysine residue" RELATED [ChEBI:] synonym: "C7H14N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:17604 relationship: is_conjugate_base_of CHEBI:61929 [Term] id: CHEBI:61930 name: N(6)-acetyl-L-lysine residue def: "An alpha-amino-acid residue derived from N(6)-acetyl-L-lysine." [] synonym: "N(epsilon)-acetyl-L-lysine residue" RELATED [ChEBI:] synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:17752 [Term] id: CHEBI:61939 name: gamma-carboxy-L-glutamic acid residue def: "An alpha-amino-acid residue derived from gamma-carboxy-L-glutamic acid." [] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41450 relationship: is_conjugate_acid_of CHEBI:61941 [Term] id: CHEBI:61956 name: S-phospho-L-cysteine residue def: "An alpha-amino-acid residue derived from S-phospho-L-cysteine." [] synonym: "S-phosphocysteine residue" RELATED [ChEBI:] synonym: "S-phosphonocysteine residue" RELATED [ChEBI:] synonym: "S-phosphono-L-cysteine residue" RELATED [ChEBI:] synonym: "C3H6NO4PS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:22066 relationship: is_conjugate_acid_of CHEBI:61975 [Term] id: CHEBI:61960 name: N(4)-methyl-L-asparagine residue def: "An alpha-amino-acid residue derived from N(4)-methyl-L-asparagine." [] synonym: "N-methyl-L-asparagine residue" RELATED [ChEBI:] synonym: "N-methylasparagine residue" RELATED [ChEBI:] synonym: "N(4)-methylasparagine residue" RELATED [ChEBI:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:2117667 "PubMed citation" is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:44079 [Term] id: CHEBI:61962 name: S-oxy-L-cysteine residue def: "An alpha-amino-acid residue derived from S-oxy-L-cysteine." [] synonym: "L-cysteine sulfoxide residue" RELATED [ChEBI:] synonym: "cysteine S-oxide residue" RELATED [ChEBI:] synonym: "S-oxocysteine residue" RELATED [ChEBI:] synonym: "S-oxycysteine residue" RELATED [ChEBI:] synonym: "cysteine sulfoxide residue" RELATED [ChEBI:] synonym: "S-oxo-L-cysteine residue" RELATED [ChEBI:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41630 relationship: is_tautomer_of CHEBI:61973 [Term] id: CHEBI:61963 name: 3-disulfanyl-L-alanine residue def: "An alpha-amino-acid residue derived from 3-disulfanyl-L-alanine." [] synonym: "3-disulfanylalanine residue" RELATED [ChEBI:] synonym: "thiocysteine residue" RELATED [ChEBI:] synonym: "C3H5NOS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:28839 [Term] id: CHEBI:61964 name: L-cysteine-S-dioxide residue def: "An alpha-amino-acid residue derived from L-cysteine-S-dioxide." [] synonym: "cysteine-S-dioxide residue" RELATED [ChEBI:] synonym: "C3H5NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41721 relationship: is_tautomer_of CHEBI:61967 [Term] id: CHEBI:61965 name: trans-4-hydroxy-L-proline residue def: "An alpha-amino-acid residue derived from trans-4-hydroxy-L-proline." [] synonym: "hydroxyproline residue" RELATED [ChEBI:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:18095 [Term] id: CHEBI:61967 name: 3-sulfino-L-alanine residue def: "An alpha-amino-acid residue derived from 3-sulfino-L-alanine." [] synonym: "L-cysteinesulfinic acid residue" RELATED [ChEBI:] synonym: "3-sulfinoalanine residue" RELATED [ChEBI:] synonym: "C3H5NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:16345 relationship: is_conjugate_acid_of CHEBI:61974 relationship: is_tautomer_of CHEBI:61964 [Term] id: CHEBI:61969 name: N(6),N(6)-dimethyl-L-lysine residue def: "An alpha-amino-acid residue derived from N(6),N(6)-dimethyl-L-lysine." [] synonym: "N(6),N(6)-dimethyllysine residue" RELATED [ChEBI:] synonym: "N(epsilon),N(epsilon)-dimethyl-L-lysine residue" RELATED [ChEBI:] synonym: "N(epsilon),N(epsilon)-dimethyllysine residue" RELATED [ChEBI:] synonym: "C8H16N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:43997 relationship: is_conjugate_base_of CHEBI:61976 [Term] id: CHEBI:61971 name: O-phospho-L-threonine residue def: "An alpha-amino-acid residue derived from O-phospho-L-threonine." [] synonym: "O-phosphothreonine residue" RELATED [ChEBI:] synonym: "C4H8NO5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:37525 relationship: is_conjugate_acid_of CHEBI:61977 [Term] id: CHEBI:61972 name: O(4)-phospho-L-tyrosine residue def: "An alpha-amino-acid residue derived from O(4)-phospho-L-tyrosine." [] synonym: "O-phospho-L-tyrosine residue" RELATED [ChEBI:] synonym: "O-phosphotyrosine residue" RELATED [ChEBI:] synonym: "O(4)-phosphotyrosine residue" RELATED [ChEBI:] synonym: "C9H10NO5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:37788 relationship: is_conjugate_acid_of CHEBI:61978 [Term] id: CHEBI:61973 name: S-hydroxy-L-cysteine residue def: "An alpha-amino-acid residue derived from S-hydroxy-L-cysteine." [] synonym: "S-hydroxycysteine residue" RELATED [ChEBI:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41710 relationship: is_tautomer_of CHEBI:61962 [Term] id: CHEBI:61979 name: 4-methyl-2-pyrroline-5-carboxylic acid residue def: "An alpha-amino-acid residue derived from 4-methyl-2-pyrroline-5-carboxylic acid." [] synonym: "4-methyl-2-pyrroline-5-formyl residue" RELATED [ChEBI:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:41149 [Term] id: CHEBI:61980 name: 3-selenino-L-alanine residue def: "An alpha-amino-acid residue derived from 3-selenino-L-alanine" [] synonym: "3-seleninoalanine residue" RELATED [ChEBI:] synonym: "C3H5NO3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:47676 relationship: is_conjugate_acid_of CHEBI:61981 [Term] id: CHEBI:16692 name: diphthamide residue alt_id: CHEBI:7994 alt_id: CHEBI:41889 alt_id: CHEBI:64617 alt_id: CHEBI:14757 def: "An alpha-amino-acid residue derived from diphthamide." [] synonym: "2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine" RELATED [RESID:] synonym: "peptidyl-diphthamide" RELATED [ChEBI:] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "Peptide diphthamide" RELATED [KEGG COMPOUND:] synonym: "{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] synonym: "peptide diphthamide" RELATED [UniProt:] synonym: "C13H22N5O2" RELATED FORMULA [ChEBI:] xref: RESID:AA0040 "RESID" xref: KEGG COMPOUND:C02872 "KEGG COMPOUND" xref: PDBeChem:DDE "PDBeChem" relationship: is_substituent_group_from CHEBI:15949 relationship: is_conjugate_base_of CHEBI:57862 is_a: CHEBI:33710 [Term] id: CHEBI:64891 name: O-(pantetheine-4'-phosphoryl)serine residue def: "An alpha-amino-acid residue derived from O-(pantetheine-4'-phosphoryl)serine." [] synonym: "C14H26N3O8PS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:64896 relationship: is_conjugate_acid_of CHEBI:64479 [Term] id: CHEBI:64936 name: N(pros)-phospho-L-histidine residue def: "An alpha-amino-acid residue derived from substitution of a phospho group on the pros N atom of an L-histidine residue." [] synonym: "C6H8N3O4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_conjugate_acid_of CHEBI:64837 relationship: is_substituent_group_from CHEBI:64938 [Term] id: CHEBI:33711 name: C-terminal amino-acid residue def: "The residue in a peptide that has a free carboxyl group, or at least does not acylate another amino-acid residue, is called C-terminal." [] synonym: "C-terminal amino-acid residues" RELATED [ChEBI:] synonym: "C-terminal residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C-terminal amino-acid residue" EXACT [IUPAC:] synonym: "carboxyl-terminal residue" RELATED [ChEBI:] is_a: CHEBI:33708 [Term] id: CHEBI:33712 name: N-terminal amino-acid residue def: "The residue in a peptide that has an amino group that is free, or at least not acylated by another amino-acid residue, is called N-terminal." [] synonym: "N-terminal amino-acid residues" RELATED [ChEBI:] synonym: "amino-terminal residue" RELATED [ChEBI:] synonym: "N-terminal residue" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33708 [Term] id: CHEBI:51808 name: procollagen amino-acid residue def: "An amino-acid residue that occurs in procollagen." [] synonym: "procollagen amino acid residues" RELATED [ChEBI:] synonym: "procollagen amino-acid residues" RELATED [ChEBI:] synonym: "procollagen amino acid residue" RELATED [ChEBI:] is_a: CHEBI:33708 [Term] id: CHEBI:17350 name: procollagen trans-3-hydroxy-L-proline alt_id: CHEBI:8444 alt_id: CHEBI:14891 is_a: CHEBI:51808 [Term] id: CHEBI:17341 name: procollagen trans-4-hydroxy-L-proline alt_id: CHEBI:14892 alt_id: CHEBI:8445 is_a: CHEBI:51808 [Term] id: CHEBI:17430 name: procollagen L-proline alt_id: CHEBI:14894 alt_id: CHEBI:8443 is_a: CHEBI:51808 [Term] id: CHEBI:18180 name: procollagen L-lysine alt_id: CHEBI:14893 alt_id: CHEBI:8442 is_a: CHEBI:51808 [Term] id: CHEBI:16687 name: procollagen 5-(D-galactosyloxy)-L-lysine alt_id: CHEBI:14889 alt_id: CHEBI:8440 is_a: CHEBI:51808 [Term] id: CHEBI:8439 name: Procollagen 5-(D-galactosyl)-L-lysine is_a: CHEBI:51808 [Term] id: CHEBI:16367 name: N(tele)-methyl-L-histidine residue alt_id: CHEBI:14923 alt_id: CHEBI:43082 alt_id: CHEBI:8557 synonym: "[protein]-N(tele)-methyl-L-histidine" RELATED [UniProt:] synonym: "4-METHYL-HISTIDINE" RELATED [PDBeChem:] synonym: "1'-methyl-L-histidine" RELATED [RESID:] synonym: "Protein Ntau-methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C7H9N3O" RELATED FORMULA [ChEBI:] xref: RESID:AA0317 "RESID" xref: PDBeChem:HIC "PDBeChem" xref: KEGG COMPOUND:C04087 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57750 relationship: is_substituent_group_from CHEBI:50599 is_a: CHEBI:33708 [Term] id: CHEBI:45522 name: O-phospho-L-serine residue synonym: "O-phospho-L-serine residue" EXACT [UniProt:] synonym: "O-phosphono-L-serine" RELATED [PDBeChem:] synonym: "PHOSPHOSERINE" RELATED [PDBeChem:] synonym: "C3H6NO5P" RELATED FORMULA [ChEBI:] xref: PDBeChem:SEP "PDBeChem" relationship: is_substituent_group_from CHEBI:15811 is_a: CHEBI:33708 [Term] id: CHEBI:41834 name: L-2,4-diaminobutyric acid residue synonym: "2,4-DIAMINOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H8N2O" RELATED FORMULA [ChEBI:] xref: PDBeChem:DAB "PDBeChem" relationship: is_substituent_group_from CHEBI:48950 is_a: CHEBI:33708 [Term] id: CHEBI:40599 name: 2-aminoisobutyric acid residue synonym: "2-methyl-L-alanine" RELATED [PDBeChem:] synonym: "ALPHA-AMINOISOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "2-methylalanine residue" RELATED [ChEBI:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] xref: PDBeChem:AIB "PDBeChem" relationship: is_substituent_group_from CHEBI:27971 is_a: CHEBI:33708 [Term] id: CHEBI:41121 name: (3S)-3-hydroxy-L-aspartic acid residue synonym: "(3S)-3-hydroxy-L-aspartic acid" RELATED [PDBeChem:] synonym: "BETA-HYDROXYASPARTIC ACID" RELATED [PDBeChem:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] xref: PDBeChem:BHD "PDBeChem" relationship: is_substituent_group_from CHEBI:10696 is_a: CHEBI:33708 [Term] id: CHEBI:42155 name: 3-amino-L-alanine residue synonym: "DIAMMINOPROPANOIC ACID" RELATED [PDBeChem:] synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] xref: PDBeChem:DPP "PDBeChem" relationship: is_substituent_group_from CHEBI:16303 is_a: CHEBI:33708 [Term] id: CHEBI:30020 name: D-selenomethionine residue synonym: "D-selenomethionyl" RELATED [ChEBI:] synonym: "DSem" RELATED [JCBN:] synonym: "D-Sem" RELATED [JCBN:] synonym: "D-selenomethionine residue" EXACT [JCBN:] synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30022 relationship: is_enantiomer_of CHEBI:30019 is_a: CHEBI:33708 [Term] id: CHEBI:49185 name: N(6)-carboxy-L-lysine residue alt_id: CHEBI:49184 alt_id: CHEBI:43694 def: "An amino-acid residue derived from N(6)-carboxy-L-lysine." [] synonym: "N(6)-carboxylysine residue" RELATED [ChEBI:] synonym: "N6-carboxylysine" RELATED [UniProt:] synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:] xref: PDBeChem:KCX "PDBeChem" relationship: is_substituent_group_from CHEBI:43575 is_a: CHEBI:33708 [Term] id: CHEBI:41433 name: L-glutamic 5-semialdehyde residue synonym: "4-CARBOXY-4-AMINOBUTANAL" RELATED [PDBeChem:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CAB "PDBeChem" relationship: is_substituent_group_from CHEBI:17232 is_a: CHEBI:33708 [Term] id: CHEBI:48230 name: diphthine residue synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "C13H21N4O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18054 is_a: CHEBI:33708 [Term] id: CHEBI:50051 name: cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17376 is_a: CHEBI:33708 [Term] id: CHEBI:50058 name: L-cystine residue synonym: "L-cystine" RELATED [RESID:] synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] xref: RESID:AA0025 "RESID" is_a: CHEBI:50051 relationship: is_enantiomer_of CHEBI:50065 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:50065 name: D-cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50051 relationship: is_enantiomer_of CHEBI:50058 relationship: is_substituent_group_from CHEBI:35494 [Term] id: CHEBI:30019 name: L-selenomethionine residue synonym: "L-selenomethionyl" RELATED [ChEBI:] synonym: "L-selenomethionine residue" EXACT [JCBN:] synonym: "Sem" RELATED [JCBN:] synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30021 relationship: is_enantiomer_of CHEBI:30020 is_a: CHEBI:33708 [Term] id: CHEBI:15989 name: L-methionine S-oxide residue alt_id: CHEBI:8536 alt_id: CHEBI:14938 synonym: "Protein L-methionine S-oxide" RELATED [KEGG COMPOUND:] synonym: "L-methionine S-oxide residue" EXACT [UniProt:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "C6H10N2O3SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03895 "KEGG COMPOUND" relationship: is_substituent_group_from CHEBI:17016 is_a: CHEBI:33708 [Term] id: CHEBI:45764 name: L-methionine (R)-S-oxide residue alt_id: CHEBI:45761 synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine (R)-S-oxide residue" EXACT [UniProt:] synonym: "METHIONINE SULFOXIDE" RELATED [PDBeChem:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] xref: PDBeChem:SME "PDBeChem" relationship: is_substituent_group_from CHEBI:49032 is_a: CHEBI:15989 relationship: is_conjugate_base_of CHEBI:58706 [Term] id: CHEBI:44120 name: L-methionine (S)-S-oxide residue synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine (S)-S-oxide residue" EXACT [UniProt:] synonym: "S-OXYMETHIONINE" RELATED [PDBeChem:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] xref: PDBeChem:MHO "PDBeChem" relationship: is_substituent_group_from CHEBI:49031 is_a: CHEBI:15989 relationship: is_conjugate_base_of CHEBI:58699 [Term] id: CHEBI:43903 name: N(pros)-methyl-L-histidine residue synonym: "3'-methyl-L-histidine" RELATED [RESID:] synonym: "N1-METHYLATED HISTIDINE" RELATED [PDBeChem:] synonym: "C7H9N3O" RELATED FORMULA [ChEBI:] xref: PDBeChem:MHS "PDBeChem" xref: RESID:AA0073 "RESID" relationship: is_substituent_group_from CHEBI:27596 is_a: CHEBI:33708 [Term] id: CHEBI:64639 name: O-(alpha-D-mannose-1-phosphoryl)-L-serine residue def: "An amino-acid residue derived from O-(alpha-D-mannose-1-phosphoryl)-L-serine. A modified serine residue." [] synonym: "O-(alpha-D-mannosyl-1-phosphoryl)-L-serine residue" RELATED [SUBMITTER:] synonym: "O(3)-(D-mannose-1-phosphoryl)-L-serine residue" RELATED [SUBMITTER:] synonym: "O(3)-L-serine alpha-D-mannopyranose 1-phosphodiester residue" RELATED [SUBMITTER:] synonym: "C9H16NO10P" RELATED FORMULA [ChEBI:] xref: RESID:AA0297 "RESID" is_a: CHEBI:33708 relationship: is_substituent_group_from CHEBI:64679 [Term] id: CHEBI:64640 name: hypusine residue def: "An amino-acid residue derived from hypusine." [] synonym: "C10H21N3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33708 relationship: is_substituent_group_from CHEBI:21858 [Term] id: CHEBI:64898 name: anionic amino-acid residue def: "An amino-acid residue carrying an overall negative charge." [] is_a: CHEBI:33708 [Term] id: CHEBI:64479 name: O-(pantetheine-4'-phosphoryl)serine(1-) residue def: "An anionic amino-acid residue formed by proton loss from the phospho group of an O-(pantetheine-4'-phosphoryl)serine residue, the principal form present at pH 7.3." [] synonym: "O-(pantetheine 4'-phosphoryl)serine group(-1)" RELATED [ChEBI:] synonym: "C14H25N3O8PS" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:64891 is_a: CHEBI:64898 [Term] id: CHEBI:64837 name: N(pros)-phosphonato-L-histidine residue def: "An anionic amino-acid residue formed by loss of both protons from the phospho group of an N(pros)-phospho-L-histidine residue, the principal form present at pH 7.3." [] synonym: "N(pros)-phospho-L-histidine residue" RELATED [UniProt:] synonym: "C6H6N3O4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:64898 relationship: is_conjugate_base_of CHEBI:64936 [Term] id: CHEBI:35258 name: glyco-amino acid synonym: "glyco-amino acids" RELATED [ChEBI:] synonym: "glyco-amino acid" EXACT [ChEBI:] is_a: CHEBI:33709 is_a: CHEBI:63299 relationship: is_conjugate_acid_of CHEBI:63790 [Term] id: CHEBI:16932 name: UDP-N-acetylmuramoyl-L-alanine alt_id: CHEBI:13478 alt_id: CHEBI:13459 alt_id: CHEBI:9830 alt_id: CHEBI:22123 def: "A glyco-amino acid that has formula C23H36N4O20P2." [] synonym: "uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucopyranosyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylmuramoyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C23H36N4O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTMMCWJNQNKACG-CPDMUANVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01212 "KEGG COMPOUND" xref: Beilstein:8249201 "Beilstein Registry Number" is_a: CHEBI:35258 relationship: has_functional_parent CHEBI:17882 relationship: is_conjugate_acid_of CHEBI:57953 [Term] id: CHEBI:35269 name: N-glycosyl amino acid synonym: "N-glycosyl amino acids" RELATED [ChEBI:] synonym: "N-glycosyl amino acid" EXACT [ChEBI:] is_a: CHEBI:35258 is_a: CHEBI:21731 [Term] id: CHEBI:21836 name: N(4)-glycosyl-L-asparagine synonym: "N(4)-glycosyl-L-asparagines" RELATED [ChEBI:] is_a: CHEBI:35269 is_a: CHEBI:52987 [Term] id: CHEBI:21833 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 [Term] id: CHEBI:21834 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 [Term] id: CHEBI:28501 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:7080 alt_id: CHEBI:21460 is_a: CHEBI:21836 [Term] id: CHEBI:27807 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine alt_id: CHEBI:21459 alt_id: CHEBI:7079 is_a: CHEBI:21836 [Term] id: CHEBI:27661 name: N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21465 alt_id: CHEBI:7083 is_a: CHEBI:21836 [Term] id: CHEBI:28372 name: N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:7082 alt_id: CHEBI:21464 is_a: CHEBI:21836 [Term] id: CHEBI:18845 name: 1'-glycosyl-L-tryptophan is_a: CHEBI:27164 is_a: CHEBI:35269 [Term] id: CHEBI:35270 name: S-glycosyl amino acid synonym: "S-glycosyl amino acids" RELATED [ChEBI:] synonym: "S-glycosyl amino acid" EXACT [ChEBI:] is_a: CHEBI:35258 is_a: CHEBI:35275 [Term] id: CHEBI:22049 name: S-glycosyl-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:35270 [Term] id: CHEBI:37566 name: S-beta-D-glucosyl-L-cysteine def: "A S-glycosyl-L-cysteine that has formula C9H17NO7S." [] synonym: "S-beta-D-glucopyranosyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUVPKJYNTWYIZ-MRXKBSKTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8712840 "Beilstein Registry Number" is_a: CHEBI:22049 [Term] id: CHEBI:35272 name: O-glycosyl amino acid alt_id: CHEBI:21956 alt_id: CHEBI:35271 synonym: "O-glycosyl amino acid" EXACT [ChEBI:] synonym: "O-glycosyl amino acids" RELATED [ChEBI:] is_a: CHEBI:35258 [Term] id: CHEBI:40861 name: (2S,5S)-2-amino-5-(3-fluoro-beta-D-ribofuranosyloxy)-5-hydroxypentanoic acid is_a: CHEBI:35272 is_a: CHEBI:37143 is_a: CHEBI:33704 [Term] id: CHEBI:21993 name: O(4)-glycosyl-L-hydroxyproline is_a: CHEBI:24741 is_a: CHEBI:35272 [Term] id: CHEBI:21994 name: 5-glycosyloxy-L-lysine synonym: "O(5)-glycosyl-L-hydroxylysine" RELATED [ChEBI:] is_a: CHEBI:25095 is_a: CHEBI:35272 [Term] id: CHEBI:37564 name: 5-(beta-D-galactosyloxy)-L-lysine alt_id: CHEBI:37561 alt_id: CHEBI:20531 def: "A 5-glycosyloxy-L-lysine in which the glycosyl fragment is specified as beta-D-galactose." [] synonym: "5-(alpha-D-galactopyranosyloxy)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O8" RELATED FORMULA [ChEBI:] synonym: "NCC(CC[C@H](N)C(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5?,6-,7+,8-,9-,10+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWGKYELXGFKIHH-IHMGZJPHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32448-36-5 "CAS Registry Number" is_a: CHEBI:21994 [Term] id: CHEBI:21957 name: O-glycosyl-L-serine synonym: "O-glycosyl-L-serine" EXACT [ChEBI:] synonym: "O-glycosyl-L-serines" RELATED [ChEBI:] is_a: CHEBI:26649 is_a: CHEBI:35272 [Term] id: CHEBI:37556 name: O-(alpha-D-mannosyl)-L-serine def: "A O-glycosyl-L-serine that has formula C9H17NO8." [] synonym: "O-Mannopyranosylserine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid" RELATED [IUPAC:] synonym: "O-(alpha-D-mannopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Man-ser" RELATED [ChEBI:] synonym: "O-Mannopyranosyl-L-serine" RELATED [ChemIDplus:] synonym: "3-O-(alpha-D-mannopyranosyl)-L-serine" RELATED [ChEBI:] synonym: "C9H17NO8" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTOXWOVJAONKK-DHGOSONXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5439876 "Beilstein Registry Number" xref: ChemIDplus:78609-14-0 "CAS Registry Number" is_a: CHEBI:21957 [Term] id: CHEBI:21958 name: O-glycosyl-L-threonine is_a: CHEBI:26987 is_a: CHEBI:35272 [Term] id: CHEBI:37557 name: O-(alpha-D-mannosyl)-L-threonine def: "A O-glycosyl-L-threonine that has formula C10H19NO8." [] synonym: "O-Mannopyranosylthreonine" RELATED [ChemIDplus:] synonym: "O-Man-thr" RELATED [ChemIDplus:] synonym: "O-alpha-D-mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "O-Mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid" RELATED [IUPAC:] synonym: "O-(alpha-D-mannopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO8" RELATED FORMULA [ChemIDplus:] synonym: "CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3?,4-,5+,6-,7+,8+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHIKRLNYEAMDOC-NMYAPSBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78609-12-8 "CAS Registry Number" xref: Beilstein:5442330 "Beilstein Registry Number" is_a: CHEBI:21958 [Term] id: CHEBI:21990 name: O(4')-glycosyl-L-tyrosine is_a: CHEBI:27177 is_a: CHEBI:35272 [Term] id: CHEBI:24109 name: fructosyllysine def: "A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine." [] synonym: "epsilon-fructosyl-L-lysine" RELATED [ChEBI:] synonym: "Fructosyl-lysine" RELATED [ChemIDplus:] synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "Fructose lysine" RELATED [ChemIDplus:] synonym: "epsilon-Fructoselysine" RELATED [ChemIDplus:] synonym: "C12H24N2O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-AYHFEMFVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1556177 "PubMed citation" xref: Beilstein:2420179 "Beilstein Registry Number" xref: ChemIDplus:21291-40-7 "CAS Registry Number" is_a: CHEBI:24103 is_a: CHEBI:35258 relationship: is_conjugate_base_of CHEBI:61393 relationship: is_conjugate_acid_of CHEBI:63523 [Term] id: CHEBI:24108 name: fructosylglycine def: "A fructosamine that has formula C8H15NO7." [] synonym: "Fructosyl-glycine" RELATED [ChemIDplus:] synonym: "Fructoseglycine" RELATED [ChemIDplus:] synonym: "Fructose glycine" RELATED [ChemIDplus:] synonym: "N-(1-deoxy-D-fructos-1-yl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(carboxymethyl)amino]-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "C8H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGUYJMQMTNJNFS-LPBLVHEISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4429-05-4 "CAS Registry Number" xref: Beilstein:2417529 "Beilstein Registry Number" is_a: CHEBI:24103 is_a: CHEBI:35258 is_a: CHEBI:24373 [Term] id: CHEBI:28920 name: N-acetylmuramoyl-L-alanine alt_id: CHEBI:7213 alt_id: CHEBI:21541 def: "A glyco-amino acid compound consisting of an N-acetylmuramoyl group attached to L-alanine via an amide linkage." [] synonym: "2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-muramoyl-L-alanine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylmuramoyl-Ala" RELATED [KEGG COMPOUND:] synonym: "C14H24N2O9" RELATED FORMULA [ChEBI:] synonym: "C14H24N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMUIFDBEVJCQA-GFBFODDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02999 "KEGG COMPOUND" is_a: CHEBI:35258 relationship: is_conjugate_acid_of CHEBI:62542 [Term] id: CHEBI:45383 name: 5-(3-amino-3-carboxypropylsulfanylmethyl)-5-deoxy-beta-D-ribose relationship: has_functional_parent CHEBI:17230 is_a: CHEBI:35258 [Term] id: CHEBI:59986 name: N(alpha)-formyl-N(epsilon)-fructosyllysine def: "A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine." [] synonym: "N(alpha)-formyl-N(epsilon)-fructosyl-L-lysine" RELATED [ChEBI:] synonym: "alpha-formyl-epsilon-1-deoxyfructosyl-L-lysine" RELATED [ChEBI:] synonym: "N(alpha)-formyl-N(epsilon)-fructosyl-L-lysine" RELATED [ChEBI:] synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-N(2)-formyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-Formyl-N(epsilon)-fructoselysine" RELATED [ChemIDplus:] synonym: "alpha-N-Formyl-(epsilon-N-1-deoxy-1-fructosyl)-L-lysine" RELATED [ChemIDplus:] synonym: "C13H24N2O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/t8-,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUDOMKMNAWXLBB-JTLRNRKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: ChemIDplus:23931-59-1 "CAS Registry Number" xref: Beilstein:2396807 "Beilstein Registry Number" is_a: CHEBI:35258 is_a: CHEBI:24103 is_a: CHEBI:24079 [Term] id: CHEBI:28616 name: carbamic acid alt_id: CHEBI:44573 alt_id: CHEBI:23002 alt_id: CHEBI:3386 alt_id: CHEBI:22504 def: "An amino acid that has formula CH3NO2." [] synonym: "Carbamidsaeure" RELATED [ChEBI:] synonym: "Aminoameisensaeure" RELATED [ChEBI:] synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBAMIC ACID" EXACT [PDBeChem:] synonym: "Carbamic acid" EXACT [KEGG COMPOUND:] synonym: "Carbamate" RELATED [KEGG COMPOUND:] synonym: "Aminoformic acid" RELATED [KEGG COMPOUND:] synonym: "CH3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130345 "Gmelin Registry Number" xref: Beilstein:1734754 "Beilstein Registry Number" xref: ChEMBL:305744 "ChEMBL COMPOUND" xref: PDBeChem:OUT "PDBeChem" xref: ChemIDplus:463-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C01563 "KEGG COMPOUND" xref: KEGG COMPOUND:463-77-4 "CAS Registry Number" is_a: CHEBI:33709 relationship: is_conjugate_acid_of CHEBI:13941 is_a: CHEBI:64708 [Term] id: CHEBI:37017 name: carboxyamino group synonym: "HOOC-NH-" RELATED [IUPAC:] synonym: "carboxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH-COOH" RELATED [IUPAC:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28616 is_a: CHEBI:24433 [Term] id: CHEBI:23004 name: carbamoyl group synonym: "carbamyl group" RELATED [ChEBI:] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminocarbonyl" RELATED [IUPAC:] synonym: "carboxamide" RELATED [IUPAC:] synonym: "-C(O)NH2" RELATED [ChEBI:] synonym: "-CONH2" RELATED [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:28616 [Term] id: CHEBI:37622 name: carboxamide alt_id: CHEBI:35355 alt_id: CHEBI:35354 def: "An amide of a carboxylic acid, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom." [] synonym: "carboxamides" RELATED [ChEBI:] synonym: "primary carboxamide" RELATED [ChEBI:] synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC:] synonym: "CNOR3" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33256 relationship: has_part CHEBI:23004 [Term] id: CHEBI:24650 name: hydroxamic acid def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and hydrocarbyl derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] synonym: "hydroxamic acids" RELATED [ChEBI:] synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37622 is_a: CHEBI:50860 [Term] id: CHEBI:22177 name: acetohydroxamic acids is_a: CHEBI:24650 [Term] id: CHEBI:27777 name: acetohydroxamic acid alt_id: CHEBI:2396 alt_id: CHEBI:43006 alt_id: CHEBI:22176 def: "A member of the acetohydroxamic acids that has formula C2H5NO2." [] synonym: "Methylhydroxamic acid" RELATED [ChemIDplus:] synonym: "AHA" RELATED [ChemIDplus:] synonym: "Acetic acid, oxime" RELATED [ChemIDplus:] synonym: "acido acetohidroxamico" RELATED INN [ChEBI:] synonym: "N-Hydroxyacetamide" RELATED [ChEBI:] synonym: "Lithostat" RELATED BRAND_NAME [DrugBank:] synonym: "N-Acetylhydroxylamine" RELATED [ChemIDplus:] synonym: "Acethydroxamsaure" RELATED [DrugBank:] synonym: "acidum acetohydroxamicum" RELATED INN [ChEBI:] synonym: "acetohydroxamic acid" RELATED INN [ChemIDplus:] synonym: "acide acetohydroxamique" RELATED INN [ChEBI:] synonym: "Cetohyroxamic acid" RELATED [DrugBank:] synonym: "Acethydroxamsaeure" RELATED [ChemIDplus:] synonym: "Acetylhydroxamic acid" RELATED [DrugBank:] synonym: "N-Acetyl hydroxyacetamide" RELATED [ChemIDplus:] synonym: "N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "ACETOHYDROXAMIC ACID" EXACT [PDBeChem:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00220 "KEGG DRUG" xref: Beilstein:1739019 "Beilstein Registry Number" xref: ChemIDplus:546-88-3 "CAS Registry Number" xref: Wikipedia:Acetohydroxamic_Acid "Wikipedia" xref: NIST Chemistry WebBook:546-88-3 "CAS Registry Number" xref: ChEMBL:137820 "ChEMBL COMPOUND" xref: DrugBank:DB00551 "DrugBank" xref: KEGG COMPOUND:C06808 "KEGG COMPOUND" xref: KEGG COMPOUND:546-88-3 "CAS Registry Number" xref: PDBeChem:HAE "PDBeChem" relationship: is_tautomer_of CHEBI:49029 relationship: has_role CHEBI:50635 is_a: CHEBI:22177 [Term] id: CHEBI:22179 name: acetohydroximates is_a: CHEBI:22177 [Term] id: CHEBI:22178 name: acetohydroximate is_a: CHEBI:22179 [Term] id: CHEBI:17520 name: phenylthioacetohydroximic acid alt_id: CHEBI:14785 alt_id: CHEBI:26011 alt_id: CHEBI:8106 def: "An acetohydroximate that has formula C8H9NOS." [] synonym: "N-hydroxy-2-phenylethanimidothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylthioacetohydroximate" RELATED [KEGG COMPOUND:] synonym: "C8H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\N=C(/S)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IHTJGIKQNHDTSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03719 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58176 is_a: CHEBI:22179 [Term] id: CHEBI:23445 name: cyclic hydroxamic acid def: "A cyclic amide having a hydroxy substituent on the amide nitrogen." [] synonym: "cyclic hydroxamic acids" RELATED [ChEBI:] is_a: CHEBI:24650 [Term] id: CHEBI:18048 name: DIMBOA alt_id: CHEBI:913 alt_id: CHEBI:19354 alt_id: CHEBI:11442 def: "A cyclic hydroxamic acid that has formula C9H9NO5." [] synonym: "2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one" RELATED [ChemIDplus:] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDNZNIJPBQATCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1078658 "Beilstein Registry Number" xref: ChemIDplus:15893-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C04720 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:23445 [Term] id: CHEBI:16603 name: DIMBOA glucoside alt_id: CHEBI:914 alt_id: CHEBI:11443 alt_id: CHEBI:4287 alt_id: CHEBI:19355 def: "A beta-D-glucoside that has formula C15H19NO10." [] synonym: "4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "DIMBOA glucoside" EXACT [KEGG COMPOUND:] synonym: "C15H19NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGXAWKVZMQEDA-XGHDNVSXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18607-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C04831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18048 is_a: CHEBI:22798 [Term] id: CHEBI:37573 name: (2R)-DIMBOA glucoside def: "A DIMBOA glucoside that has formula C15H19NO10." [] synonym: "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "DIMBOA glucoside" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "DIMBOA beta-D-glucoside" RELATED [UniProt:] synonym: "C15H19NO10" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGXAWKVZMQEDA-XFWGRBSCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15768 "KEGG COMPOUND" xref: ChEMBL:545815 "ChEMBL COMPOUND" is_a: CHEBI:16603 [Term] id: CHEBI:59009 name: piroctone def: "A cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bering methyl and 2,4,4-trimethylpentyl substtituentat positions 4 and 6 respectively." [] synonym: "piroctona" RELATED INN [ChemIDplus:] synonym: "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone" RELATED [ChemIDplus:] synonym: "piroctonum" RELATED INN [ChemIDplus:] synonym: "piroctone" RELATED INN [KEGG DRUG:] synonym: "1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NO2" RELATED FORMULA [ChEBI:] synonym: "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OIQJEQLSYJSNDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1531677 "Reaxys Registry Number" xref: ChEMBL:997584 "ChEMBL COMPOUND" xref: KEGG DRUG:D05504 "KEGG DRUG" xref: Beilstein:1531677 "Beilstein Registry Number" xref: ChemIDplus:50650-76-5 "CAS Registry Number" xref: KEGG DRUG:50650-76-5 "CAS Registry Number" is_a: CHEBI:23445 is_a: CHEBI:36588 relationship: has_role CHEBI:59010 [Term] id: CHEBI:453011 name: ciclopirox def: "1-Hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." [] synonym: "ciclopiroxum" RELATED INN [ChemIDplus:] synonym: "6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ciclopirox" RELATED INN [ChemIDplus:] synonym: "6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone" RELATED [ChEBI:] synonym: "C12H17NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C2CCCCC2)n(O)c(=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Ciclopirox "Wikipedia" xref: Patent:US3883545 "Patent" xref: DrugBank:DB01188 "DrugBank" xref: ChEMBL:17253868 "PubMed citation" xref: Beilstein:1533423 "Beilstein Registry Number" xref: ChEMBL:16854048 "PubMed citation" xref: KEGG DRUG:D03488 "KEGG DRUG" xref: ChemIDplus:29342-05-0 "CAS Registry Number" is_a: CHEBI:38183 relationship: has_role CHEBI:35718 is_a: CHEBI:23445 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:59010 [Term] id: CHEBI:63558 name: DIBOA def: "A cyclic pseudoketone that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3." [] synonym: "2,4-Dihydroxy-1,4-benzoxazinone" RELATED [ChemIDplus:] synonym: "2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxy-1,4-benzoxazin-3-one" RELATED [KEGG COMPOUND:] synonym: "C8H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC1Oc2ccccc2N(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=COVOPZQGJGUPEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1077308 "Beilstein Registry Number" xref: CiteXplore:21214244 "PubMed citation" xref: SUBMITTER:10385992 "PubMed citation" xref: CiteXplore:20006732 "PubMed citation" xref: CiteXplore:IND44219559 "Agricola citation" xref: CiteXplore:19642418 "PubMed citation" xref: KEGG COMPOUND:C15770 "KEGG COMPOUND" xref: ChEMBL:583766 "ChEMBL COMPOUND" xref: KEGG COMPOUND:17359-54-5 "CAS Registry Number" xref: CiteXplore:18538892 "PubMed citation" xref: CiteXplore:22173483 "PubMed citation" xref: Reaxys:1077308 "Reaxys Registry Number" xref: ChemIDplus:17359-54-5 "CAS Registry Number" is_a: CHEBI:46969 is_a: CHEBI:23445 relationship: has_role CHEBI:38231 relationship: has_role CHEBI:24527 is_a: CHEBI:36588 relationship: has_role CHEBI:62215 [Term] id: CHEBI:63670 name: DIBOA beta-D-glucoside def: "A beta-D-glucoside having (R)-2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent." [] synonym: "(R)-DIBOA beta-D-glucoside" RELATED [ChEBI:] synonym: "(2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "DIBOA beta-D-glucoside" EXACT [UniProt:] synonym: "C14H17NO9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUSLYTBGQGKTME-TWTZXXGESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6665391 "Reaxys Registry Number" xref: SUBMITTER:18192444 "PubMed citation" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:63558 [Term] id: CHEBI:63746 name: TRIBOA def: "A cyclic pseudoketone that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as a keto group at position 3." [] synonym: "2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC1Oc2cc(O)ccc2N(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUEXBJICCHIILG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7207734 "Reaxys Registry Number" xref: KEGG COMPOUND:C15771 "KEGG COMPOUND" is_a: CHEBI:46969 is_a: CHEBI:23445 is_a: CHEBI:36588 [Term] id: CHEBI:63671 name: TRIBOA beta-D-glucoside def: "A beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent." [] synonym: "(R)-TRIBOA beta-D-glucoside" RELATED [ChEBI:] synonym: "(2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIBOA beta-D-glucoside" EXACT [UniProt:] synonym: "C14H17NO10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCPMEKOJGFYFJJ-TWTZXXGESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18192444 "PubMed citation" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:63746 [Term] id: CHEBI:24648 name: hydroxamate is_a: CHEBI:24650 [Term] id: CHEBI:28163 name: iron(III) hydroxamate alt_id: CHEBI:4992 alt_id: CHEBI:21131 def: "A complex between iron(III) and three molecules of the same or different hydroxamic acids, used for iron transport." [] synonym: "iron(III) hydroxamates" RELATED [ChEBI:] synonym: "Fe(III) hydroxamate" RELATED [ChEBI:] synonym: "Fe(III) hydroxamates" RELATED [ChEBI:] synonym: "Fe(III)hydroxamate" RELATED [KEGG COMPOUND:] synonym: "Fe(III)hydroxamic acid" RELATED [KEGG COMPOUND:] synonym: "C3H3FeN3O6R3" RELATED FORMULA [ChEBI:] synonym: "[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06227 "KEGG COMPOUND" is_a: CHEBI:33892 is_a: CHEBI:24648 is_a: CHEBI:24650 [Term] id: CHEBI:28475 name: phosphoglycolohydroxamic acid alt_id: CHEBI:8157 alt_id: CHEBI:44852 alt_id: CHEBI:26072 alt_id: CHEBI:26056 alt_id: CHEBI:8148 def: "The hydroxamate of phosphoglycolic acid." [] synonym: "2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoglycolohydroxamic Acid" EXACT [DrugBank:] synonym: "Phosphoglycolohydroxamate" RELATED [KEGG COMPOUND:] synonym: "C2H6NO6P" RELATED FORMULA [ChEBI:] synonym: "ONC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXHHWZKQZIJID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:426103 "ChEMBL COMPOUND" xref: ChemIDplus:51528-59-7 "CAS Registry Number" xref: DrugBank:DB03026 "DrugBank" xref: Beilstein:1870128 "Beilstein Registry Number" xref: KEGG COMPOUND:C05348 "KEGG COMPOUND" is_a: CHEBI:37481 is_a: CHEBI:24650 relationship: has_functional_parent CHEBI:17497 [Term] id: CHEBI:32350 name: n-decanohydroxamic acid def: "A hydroxamic acid that has formula C10H21NO2." [] synonym: "Decanohydroxamic acid" RELATED [KEGG COMPOUND:] synonym: "caprinohydroxamic acid" RELATED [ChemIDplus:] synonym: "n-Decanohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "N-hydroxydecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXOLBPUAUOQFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1705337 "Beilstein Registry Number" xref: ChEMBL:1328974 "ChEMBL COMPOUND" xref: ChemIDplus:2259-85-0 "CAS Registry Number" xref: Gmelin:563985 "Gmelin Registry Number" xref: KEGG COMPOUND:2259-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C12889 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38833 is_a: CHEBI:24650 [Term] id: CHEBI:46024 name: trichostatin A alt_id: CHEBI:46022 alt_id: CHEBI:39145 def: "A trichostatin that has formula C17H22N2O3." [] synonym: "TRICHOSTATIN A" EXACT [PDBeChem:] synonym: "TSA" RELATED [ChemIDplus:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:111501 "ChEMBL COMPOUND" xref: PDBeChem:TSN "PDBeChem" xref: ChemIDplus:58880-19-6 "CAS Registry Number" xref: Beilstein:5291761 "Beilstein Registry Number" is_a: CHEBI:39146 is_a: CHEBI:24650 relationship: has_functional_parent CHEBI:39158 [Term] id: CHEBI:39147 name: trichostatin C def: "A O-amino sugar that has formula C23H32N2O8." [] synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Trichostatin C" EXACT [ChemIDplus:] synonym: "7-(4-(dimethylamino)phenyl)-N-(beta-D-glucopyranosyloxy)-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YECWTLGLNDDPGE-PIFXLSLCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9234979 "Beilstein Registry Number" xref: ChemIDplus:68676-88-0 "CAS Registry Number" is_a: CHEBI:39146 relationship: has_functional_parent CHEBI:46024 is_a: CHEBI:51476 [Term] id: CHEBI:39160 name: trichostatin D def: "A O-amino sugar that has formula C23H32N2O8." [] synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YECWTLGLNDDPGE-YPBJGXFISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8657680 "Beilstein Registry Number" is_a: CHEBI:39146 relationship: has_functional_parent CHEBI:46024 is_a: CHEBI:51476 [Term] id: CHEBI:40083 name: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-\{4-[(2-methylquinolin-4-yl)methoxy]phenyl\}-2-oxopyrrolidin-1-yl]propanamide def: "A hydroxamic acid that has formula C25H27N3O4." [] synonym: "(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE" RELATED [PDBeChem:] synonym: "C25H27N3O4" RELATED FORMULA [PDBeChem:] synonym: "C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDMIPBHQKFOFQW-NSYGIPOTSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:541 "PDBeChem" xref: Beilstein:9298132 "Beilstein Registry Number" xref: ChEMBL:343180 "ChEMBL COMPOUND" is_a: CHEBI:24650 is_a: CHEBI:38275 is_a: CHEBI:26513 [Term] id: CHEBI:46781 name: pyrrolidinehydroxamic acid synonym: "pyrrolidinehydroxamic acids" RELATED [ChEBI:] is_a: CHEBI:24650 is_a: CHEBI:38260 [Term] id: CHEBI:39531 name: (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:46766 is_a: CHEBI:46781 [Term] id: CHEBI:45648 name: benzyl (3R)-3-[(hydroxyamino)carbonyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate is_a: CHEBI:46918 is_a: CHEBI:24650 is_a: CHEBI:46922 [Term] id: CHEBI:43277 name: (3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl\}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is_a: CHEBI:24650 is_a: CHEBI:36393 is_a: CHEBI:35358 [Term] id: CHEBI:42995 name: 2-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazin-2-yl)-N-hydroxyacetamide is_a: CHEBI:24650 is_a: CHEBI:46899 [Term] id: CHEBI:40107 name: 4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl\}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is_a: CHEBI:24650 is_a: CHEBI:36393 is_a: CHEBI:35358 [Term] id: CHEBI:43207 name: N-(4-\{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl\}phenyl)-4-pentylbenzamide is_a: CHEBI:38785 is_a: CHEBI:24650 is_a: CHEBI:22702 is_a: CHEBI:35358 [Term] id: CHEBI:44365 name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48438 is_a: CHEBI:35358 [Term] id: CHEBI:41046 name: (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48438 is_a: CHEBI:35358 [Term] id: CHEBI:43501 name: 4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl\}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48591 is_a: CHEBI:55373 is_a: CHEBI:22339 [Term] id: CHEBI:39907 name: tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl\}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate is_a: CHEBI:48630 is_a: CHEBI:24650 [Term] id: CHEBI:44082 name: (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide is_a: CHEBI:48897 is_a: CHEBI:24650 [Term] id: CHEBI:16316 name: N-hydroxy-L-aspartic 1-amide alt_id: CHEBI:6197 alt_id: CHEBI:13089 alt_id: CHEBI:21250 def: "A hydroxamic acid that has formula C4H8N2O4." [] synonym: "N-hydroxy-L-alpha-asparagine" RELATED [ChEBI:] synonym: "N-hydroxy-L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:] synonym: "L-aspartylhydroxamate" RELATED [UniProt:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)=O)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBEKONQCRZCCRM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:21248 is_a: CHEBI:24650 [Term] id: CHEBI:52794 name: beta-L-aspartylhydroxamic acid def: "L-Asparagine hydroxylated at N-4." [] synonym: "L-aspartic acid beta-hydroxamate" RELATED [ChEBI:] synonym: "N(4)-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aspartohydroxamic acid" RELATED [ChEBI:] synonym: "beta-L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Asparaginsaeure-4-hydroxyamid" RELATED [ChEBI:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03124 "KEGG COMPOUND" xref: ChEMBL:203267 "ChEMBL COMPOUND" xref: Beilstein:1725124 "Beilstein Registry Number" is_a: CHEBI:24650 relationship: has_functional_parent CHEBI:17196 relationship: is_tautomer_of CHEBI:58902 [Term] id: CHEBI:44692 name: phosphonoacetohydroxamic acid def: "The hydroxamate of phosphonoacetic acid." [] synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" RELATED [PDBeChem:] synonym: "(2-(Hydroxyamino)-2-oxoethyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "Phosphonoacetohydroxamic Acid" EXACT [DrugBank:] synonym: "Phosphonoacetohydroxamate" RELATED [ChemIDplus:] synonym: "PHOSPHONOACETOHYDROXAMIC ACID" EXACT [PDBeChem:] synonym: "C2H6NO5P" RELATED FORMULA [ChEBI:] synonym: "ONC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDKRAXXVBWHMRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:252895 "ChEMBL COMPOUND" xref: DrugBank:DB03645 "DrugBank" xref: KEGG COMPOUND:C05347 "KEGG COMPOUND" xref: PDBeChem:PAH "PDBeChem" xref: ChemIDplus:89873-30-3 "CAS Registry Number" is_a: CHEBI:24650 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:37592 [Term] id: CHEBI:443725 name: fosmidomycin alt_id: CHEBI:42526 def: "Propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis." [] synonym: "{3-[formyl(hydroxy)amino]propyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "fosmidomycina" RELATED INN [ChemIDplus:] synonym: "fosmidomycine" RELATED INN [ChemIDplus:] synonym: "fosmidomycin" RELATED INN [ChemIDplus:] synonym: "3-(N-hydroxyformamido)propylphosphonic acid" RELATED [ChEMBL:] synonym: "fosmidomycinum" RELATED INN [ChemIDplus:] synonym: "C4H10NO5P" RELATED FORMULA [ChEBI:] synonym: "ON(CCCP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJXWDTUCERCKIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66508-53-0 "CAS Registry Number" xref: ChEMBL:17583502 "PubMed citation" xref: ChEMBL:17149863 "PubMed citation" xref: ChEMBL:16610809 "PubMed citation" xref: ChEMBL:18158249 "PubMed citation" xref: ChEMBL:16439126 "PubMed citation" xref: DrugBank:DB02948 "DrugBank" xref: Reaxys:4133006 "Reaxys Registry Number" xref: PDBeChem:FOM "PDBeChem" is_a: CHEBI:26069 is_a: CHEBI:24650 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:23924 [Term] id: CHEBI:61076 name: belinostat def: "A hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity." [] synonym: "PXD101" RELATED [SUBMITTER:] synonym: "N-Hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide" RELATED [ChemIDplus:] synonym: "belinostat" RELATED INN [KEGG DRUG:] synonym: "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide" RELATED [IUPAC:] synonym: "C15H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "ONC(=O)\\C=C\\c1cccc(c1)S(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCNRHFGMJRPRSK-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:535188 "ChEMBL COMPOUND" xref: KEGG DRUG:D08870 "KEGG DRUG" xref: ChemIDplus:414864-00-9 "CAS Registry Number" is_a: CHEBI:24650 is_a: CHEBI:35358 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:61115 [Term] id: CHEBI:16434 name: N-hydroxy-4-acetylaminobiphenyl alt_id: CHEBI:12600 alt_id: CHEBI:21735 alt_id: CHEBI:7295 def: "A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents." [] synonym: "N-Acetyl-4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidodiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidobiphenyl" RELATED [ChemIDplus:] synonym: "N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-biphenylyl)acetohydroxamic acid" RELATED [ChEBI:] synonym: "N-Hydroxy-N-4-biphenylacetamide" RELATED [ChemIDplus:] synonym: "N-hydroxy-4-acetylaminobiphenyl" EXACT [ChEBI:] synonym: "N-4-Biphenylylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetylaminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNHSJQXRZCIATF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2807692 "Reaxys Registry Number" xref: ChEMBL:120781 "ChEMBL COMPOUND" xref: CiteXplore:4987694 "PubMed citation" xref: CiteXplore:6644748 "PubMed citation" xref: CiteXplore:11473382 "PubMed citation" xref: CiteXplore:9586769 "PubMed citation" xref: CiteXplore:6765899 "PubMed citation" xref: Beilstein:2807692 "Beilstein Registry Number" xref: ChemIDplus:4463-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C04081 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1784 is_a: CHEBI:24650 [Term] id: CHEBI:46737 name: amido monocarboxylic acid amide synonym: "amido monocarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 [Term] id: CHEBI:45215 name: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide is_a: CHEBI:22213 is_a: CHEBI:46737 is_a: CHEBI:46775 [Term] id: CHEBI:42411 name: N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:46737 [Term] id: CHEBI:46754 name: hidden amide def: "Compounds in which an acyclic carbonyl group is bonded to one or two nitrogen atoms of a ring or ring system." [] synonym: "hidden amides" RELATED [ChEBI:] is_a: CHEBI:36589 is_a: CHEBI:37622 [Term] id: CHEBI:36590 name: monocarboxylic hidden amide is_a: CHEBI:46754 is_a: CHEBI:29347 [Term] id: CHEBI:36591 name: 1-acetylpiperidine def: "A monocarboxylic hidden amide that has formula C7H13NO." [] synonym: "1-(piperidin-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylpiperidin" RELATED [ChemIDplus:] synonym: "1-(1-piperidinyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-acetylpiperidine" EXACT [NIST Chemistry WebBook:] synonym: "N-acetylpiperidine" RELATED [NIST Chemistry WebBook:] synonym: "methyl 1-piperidyl ketone" RELATED [ChemIDplus:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDISMIMTGUMORD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:618-42-8 "CAS Registry Number" xref: Gmelin:26801 "Gmelin Registry Number" xref: Beilstein:109570 "Beilstein Registry Number" xref: NIST Chemistry WebBook:618-42-8 "CAS Registry Number" xref: ChEMBL:110013 "ChEMBL COMPOUND" is_a: CHEBI:36590 is_a: CHEBI:48591 [Term] id: CHEBI:15363 name: N-acetylindoxyl alt_id: CHEBI:7205 alt_id: CHEBI:12468 alt_id: CHEBI:21612 def: "A monocarboxylic hidden amide that has formula C10H9NO2." [] synonym: "1-(3-hydroxy-1H-indol-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetyl-1H-indol-3-ol" RELATED [ChEBI:] synonym: "Acetylindoxyl" RELATED [KEGG COMPOUND:] synonym: "N-Acetylindoxyl" EXACT [KEGG COMPOUND:] synonym: "N-acetylindoxyl" EXACT [ChEBI:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)n1cc(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJXIAOPPYUVAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02298 "KEGG COMPOUND" is_a: CHEBI:36590 is_a: CHEBI:24702 [Term] id: CHEBI:2670 name: ammodendrine def: "A monocarboxylic hidden amide that has formula C12H20N2O." [] synonym: "1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine" RELATED [IUPAC:] synonym: "Spherocarpine" RELATED [KEGG COMPOUND:] synonym: "Ammodendrine" EXACT [KEGG COMPOUND:] synonym: "C12H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APKLQIQRPUDADG-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:494-15-5 "CAS Registry Number" xref: ChEMBL:603204 "ChEMBL COMPOUND" xref: KEGG COMPOUND:27542-15-0 "CAS Registry Number" xref: KEGG COMPOUND:C10125 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:36590 [Term] id: CHEBI:45267 name: praziquantel is_a: CHEBI:48338 is_a: CHEBI:36590 [Term] id: CHEBI:46844 name: N-acylpiperazine synonym: "N-acylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 is_a: CHEBI:46754 [Term] id: CHEBI:46917 name: N-carbonylpiperazine synonym: "N-carbonylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46844 [Term] id: CHEBI:45411 name: (S)-4-\{4-[3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazin-1-ylcarbonyl\}piperidine-1-carboximidamide alt_id: CHEBI:45408 alt_id: CHEBI:40180 is_a: CHEBI:35359 is_a: CHEBI:35358 is_a: CHEBI:46917 is_a: CHEBI:48591 [Term] id: CHEBI:40146 name: benzyl \{(1S)-5-amino-1-[(S)-hydroxy(5-\{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl\}-1,2,4-oxadiazol-3-yl)methyl]pentyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46809 is_a: CHEBI:46845 is_a: CHEBI:46917 [Term] id: CHEBI:42692 name: 5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl\}-1H-indole is_a: CHEBI:24828 is_a: CHEBI:46917 [Term] id: CHEBI:45885 name: 4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl\}carbonyl)benzonitrile is_a: CHEBI:18379 is_a: CHEBI:37143 is_a: CHEBI:46917 [Term] id: CHEBI:43544 name: 1-acetyl-4-(4-\{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl\}pyridin-2-yl)piperazine is_a: CHEBI:46848 is_a: CHEBI:38193 is_a: CHEBI:38207 is_a: CHEBI:35716 is_a: CHEBI:46917 [Term] id: CHEBI:45321 name: 2-\{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl\}-N-[2-(4-methoxyphenyl)ethyl]acetamide is_a: CHEBI:46848 is_a: CHEBI:46901 is_a: CHEBI:38338 is_a: CHEBI:46917 [Term] id: CHEBI:46919 name: N-carbamoylpiperazine synonym: "N-carbamoylpiperazines" RELATED [ChEBI:] is_a: CHEBI:47857 is_a: CHEBI:46917 [Term] id: CHEBI:4527 name: diethylcarbamazine is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:40496 name: (2S,4S,5S)-5-[((2S)-2-\{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl\}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide is_a: CHEBI:46846 is_a: CHEBI:46845 is_a: CHEBI:29347 is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:46741 name: Nutlin def: "Nutlins (for Nutley inhibitors) are a family of cis-imidazoline analogues. They are MDM2 antagonists and are named after the location (Nutley) in which they were developed." [] synonym: "Nutlins" RELATED [ChEBI:] synonym: "Nutlin" EXACT [ChEBI:] is_a: CHEBI:24780 relationship: has_role CHEBI:35610 is_a: CHEBI:46919 [Term] id: CHEBI:46742 name: Nutlin-3 def: "A Nutlin that has formula C30H30Cl2N4O4." [] synonym: "rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one" RELATED [ChEBI:] synonym: "nutlin 3" RELATED [ChEBI:] synonym: "C30H30Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUHCSBCVGXTJM-IZLXSDGUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10243211 "Beilstein Registry Number" xref: ChemIDplus:548472-68-0 "CAS Registry Number" is_a: CHEBI:46741 is_a: CHEBI:46846 [Term] id: CHEBI:46444 name: N-[(1S)-3-\{[(benzyloxy)amino]sulfonyl\}-1-(2-phenylethyl)propyl]-N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide is_a: CHEBI:25985 is_a: CHEBI:35358 is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:41832 name: N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-\{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl\})amide is_a: CHEBI:46920 is_a: CHEBI:46919 is_a: CHEBI:25985 is_a: CHEBI:35850 [Term] id: CHEBI:46907 name: piperazine-1-carbaldehyde synonym: "piperazine-1-carbaldehydes" RELATED [ChEBI:] is_a: CHEBI:22492 is_a: CHEBI:46917 [Term] id: CHEBI:45724 name: 4-(4-\{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl\}phenyl)piperazine-1-carbaldehyde is_a: CHEBI:46907 is_a: CHEBI:46848 is_a: CHEBI:38459 [Term] id: CHEBI:44477 name: 4-methylpiperazine-1-carbaldehyde is_a: CHEBI:46907 is_a: CHEBI:46920 [Term] id: CHEBI:119573 name: delavirdine alt_id: CHEBI:4378 alt_id: CHEBI:45727 def: "The amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection." [] synonym: "N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide" RELATED [ChEMBL:] synonym: "N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide" RELATED [ChEMBL:] synonym: "(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)" RELATED [ChEMBL:] synonym: "N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-(5-methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine" RELATED [ChemIDplus:] synonym: "1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine" RELATED [ChemIDplus:] synonym: "delavirdine" RELATED INN [ChemIDplus:] synonym: "Delavirdine" EXACT [KEGG COMPOUND:] synonym: "C22H28N6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11590527 "PubMed citation" xref: Patent:WO9109849 "Patent" xref: CiteXplore:21683601 "PubMed citation" xref: KEGG DRUG:D07782 "KEGG DRUG" xref: CiteXplore:11327199 "PubMed citation" xref: CiteXplore:16449090 "PubMed citation" xref: CiteXplore:11364022 "PubMed citation" xref: DrugBank:DB00705 "DrugBank" xref: Beilstein:6356813 "Beilstein Registry Number" xref: Reaxys:6356813 "Reaxys Registry Number" xref: CiteXplore:11364363 "PubMed citation" xref: CiteXplore:11225565 "PubMed citation" xref: ChemIDplus:136817-59-9 "CAS Registry Number" xref: CiteXplore:11363651 "PubMed citation" xref: CiteXplore:11363709 "PubMed citation" xref: CiteXplore:11364099 "PubMed citation" xref: Wikipedia:Delavirdine "Wikipedia" xref: CiteXplore:11364481 "PubMed citation" xref: CiteXplore:11124228 "PubMed citation" xref: CiteXplore:21080015 "PubMed citation" xref: CiteXplore:21865017 "PubMed citation" xref: KEGG COMPOUND:136817-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C06941 "KEGG COMPOUND" xref: PDBeChem:SPP "PDBeChem" relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 is_a: CHEBI:35358 is_a: CHEBI:38207 is_a: CHEBI:46917 is_a: CHEBI:46921 [Term] id: CHEBI:42390 name: 3-\{(2S)-2-[(2-naphthylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl\}benzenecarboximidamide is_a: CHEBI:35359 is_a: CHEBI:35358 is_a: CHEBI:46917 [Term] id: CHEBI:42514 name: 3-\{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-naphthylsulfonyl)amino]-3-oxopropyl\}benzenecarboximidamide is_a: CHEBI:35358 is_a: CHEBI:46917 is_a: CHEBI:35359 [Term] id: CHEBI:43690 name: N-(4-\{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:46917 is_a: CHEBI:46845 is_a: CHEBI:38669 is_a: CHEBI:46921 [Term] id: CHEBI:46321 name: 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-\{[(2,4,6-triisopropylphenyl)sulfonyl]amino\}propyl]benzenecarboximidamide is_a: CHEBI:46917 is_a: CHEBI:35358 is_a: CHEBI:35359 is_a: CHEBI:22823 [Term] id: CHEBI:48339 name: ketoconazole def: "A dioxolane that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:634785 "Beilstein Registry Number" is_a: CHEBI:25698 is_a: CHEBI:46917 is_a: CHEBI:24780 is_a: CHEBI:46848 is_a: CHEBI:36683 is_a: CHEBI:39430 [Term] id: CHEBI:47519 name: cis-ketoconazole alt_id: CHEBI:6126 synonym: "Ketoisdin" RELATED BRAND_NAME [DrugBank:] synonym: "Ketoderm" RELATED BRAND_NAME [DrugBank:] synonym: "ketoconazolum" RELATED INN [ChemIDplus:] synonym: "cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "Xolegel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Fungoral" RELATED BRAND_NAME [DrugBank:] synonym: "Fungarest" RELATED BRAND_NAME [DrugBank:] synonym: "Panfungol" RELATED BRAND_NAME [DrugBank:] synonym: "ketoconazole" RELATED INN [ChemIDplus:] synonym: "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "1-acetyl-4-(4-{[rel-(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nizoral" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [KEGG DRUG:] xref: Patent:DE2804096 "Patent" xref: Patent:US4144346 "Patent" xref: Gmelin:1713206 "Gmelin Registry Number" xref: DrugBank:DB01026 "DrugBank" xref: ChemIDplus:4303081 "Beilstein Registry Number" xref: KEGG DRUG:65277-42-1 "CAS Registry Number" xref: ChemIDplus:65277-42-1 "CAS Registry Number" xref: KEGG DRUG:D00351 "KEGG DRUG" is_a: CHEBI:48339 relationship: has_role CHEBI:35718 [Term] id: CHEBI:47518 name: (2S,4R)-ketoconazole def: "A cis-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE" RELATED [PDBeChem:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-ZEQKJWHPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5488107 "Beilstein Registry Number" xref: ChEMBL:172036 "ChEMBL COMPOUND" xref: PDBeChem:KLN "PDBeChem" is_a: CHEBI:47519 relationship: is_enantiomer_of CHEBI:48336 [Term] id: CHEBI:48336 name: (2R,4S)-ketoconazole def: "A cis-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Ketoconazole "Wikipedia" xref: Beilstein:4241048 "Beilstein Registry Number" xref: ChEMBL:106514 "ChEMBL COMPOUND" is_a: CHEBI:47519 relationship: is_enantiomer_of CHEBI:47518 [Term] id: CHEBI:48342 name: trans-ketoconazole synonym: "1-acetyl-4-(4-{[rel-(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] xref: Beilstein:4303080 "Beilstein Registry Number" xref: Beilstein:10742023 "Beilstein Registry Number" is_a: CHEBI:48339 [Term] id: CHEBI:47520 name: (2S,4S)-ketoconazole def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE" RELATED [PDBeChem:] synonym: "1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-JYFHCDHNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5488108 "Beilstein Registry Number" xref: PDBeChem:KTN "PDBeChem" xref: ChEMBL:256572 "ChEMBL COMPOUND" is_a: CHEBI:48342 relationship: is_enantiomer_of CHEBI:48344 [Term] id: CHEBI:48344 name: (2R,4R)-ketoconazole def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-BVAGGSTKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5488106 "Beilstein Registry Number" xref: ChEMBL:256650 "ChEMBL COMPOUND" is_a: CHEBI:48342 relationship: is_enantiomer_of CHEBI:47520 [Term] id: CHEBI:47759 name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine is_a: CHEBI:36683 is_a: CHEBI:48634 is_a: CHEBI:46917 is_a: CHEBI:48591 [Term] id: CHEBI:47369 name: (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46956 is_a: CHEBI:46917 is_a: CHEBI:46853 [Term] id: CHEBI:46918 name: N-sulfonylpiperazine synonym: "N-sulfonylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46844 is_a: CHEBI:35358 [Term] id: CHEBI:46295 name: vardenafil def: "The sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine." [] synonym: "2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Levitra" RELATED BRAND_NAME [DrugBank:] synonym: "2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE" RELATED [PDBeChem:] synonym: "C23H32N6O4S" RELATED FORMULA [ChEBI:] synonym: "CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=SECKRCOLJRRGGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9967331 "Reaxys Registry Number" xref: PDBeChem:VDN "PDBeChem" xref: KEGG DRUG:D08668 "KEGG DRUG" xref: DrugBank:DB00862 "DrugBank" xref: CiteXplore:21427994 "PubMed citation" xref: CiteXplore:21290241 "PubMed citation" xref: CiteXplore:21552528 "PubMed citation" xref: CiteXplore:19949666 "PubMed citation" xref: ChEMBL:521326 "ChEMBL COMPOUND" xref: Beilstein:9967331 "Beilstein Registry Number" xref: CiteXplore:20859794 "PubMed citation" xref: CiteXplore:20925442 "PubMed citation" xref: ChemIDplus:224785-90-4 "CAS Registry Number" xref: CiteXplore:19959201 "PubMed citation" xref: CiteXplore:21548209 "PubMed citation" xref: CiteXplore:21950284 "PubMed citation" xref: Wikipedia:Vardenafil "Wikipedia" xref: CiteXplore:21943935 "PubMed citation" xref: CiteXplore:21235726 "PubMed citation" xref: CiteXplore:21771280 "PubMed citation" xref: CiteXplore:21496853 "PubMed citation" xref: CiteXplore:21883954 "PubMed citation" xref: CiteXplore:21209618 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:46906 is_a: CHEBI:46918 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50218 [Term] id: CHEBI:39726 name: 6,7-dimethoxy-4-\{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2-(1H)-yl\}quinazoline is_a: CHEBI:24922 is_a: CHEBI:38530 is_a: CHEBI:46918 is_a: CHEBI:46920 [Term] id: CHEBI:43385 name: 5-(2-methylpiperazine-1-sulfonyl)isoquinoline def: "A N-sulfonylpiperazine that has formula C14H17N3O2S." [] synonym: "5-(2-methylpiperazine-1-sulfonyl)isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Isoquinolinesulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE" RELATED [PDBeChem:] synonym: "1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "C14H17N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CC1CNCCN1S(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDVFVCGFMNCYPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IQP "PDBeChem" xref: ChemIDplus:84477-87-2 "CAS Registry Number" xref: ChEMBL:257415 "ChEMBL COMPOUND" xref: Beilstein:5482740 "Beilstein Registry Number" is_a: CHEBI:24922 is_a: CHEBI:46918 relationship: has_role CHEBI:37700 [Term] id: CHEBI:47745 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:25477 is_a: CHEBI:36683 is_a: CHEBI:46922 is_a: CHEBI:46918 is_a: CHEBI:38207 is_a: CHEBI:48634 [Term] id: CHEBI:47752 name: 1-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine is_a: CHEBI:36683 is_a: CHEBI:46918 is_a: CHEBI:48634 [Term] id: CHEBI:47748 name: (2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid is_a: CHEBI:48683 is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:48634 is_a: CHEBI:46918 [Term] id: CHEBI:47749 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:48634 is_a: CHEBI:46918 is_a: CHEBI:46922 [Term] id: CHEBI:47750 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:48634 is_a: CHEBI:46846 [Term] id: CHEBI:47746 name: 4-(\{4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl\}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:46846 is_a: CHEBI:48634 is_a: CHEBI:22307 [Term] id: CHEBI:47747 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-\{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl\}piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:48634 is_a: CHEBI:46846 [Term] id: CHEBI:47751 name: 4-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:46846 is_a: CHEBI:46918 is_a: CHEBI:48634 [Term] id: CHEBI:47744 name: (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:25477 is_a: CHEBI:36683 is_a: CHEBI:46918 is_a: CHEBI:46846 is_a: CHEBI:48634 is_a: CHEBI:38785 [Term] id: CHEBI:46766 name: N-acylpyrrolidine synonym: "N-acylpyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:46754 [Term] id: CHEBI:39955 name: (2S,3S)-3-\{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl\}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine def: "An N-acylpyrrolidine that is the pyrrolidine amide of (2S,3S)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid." [] synonym: "(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE" RELATED [PDBeChem:] synonym: "C17H22N4O4S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10589070 "Beilstein Registry Number" xref: ChEMBL:463786 "ChEMBL COMPOUND" xref: PDBeChem:3TP "PDBeChem" xref: Reaxys:10589070 "Reaxys Registry Number" is_a: CHEBI:46766 is_a: CHEBI:46809 is_a: CHEBI:36820 [Term] id: CHEBI:39772 name: N-(trans-4-\{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl\}cyclohexyl)-N-methylacetamide is_a: CHEBI:46766 is_a: CHEBI:46768 [Term] id: CHEBI:40171 name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is_a: CHEBI:38418 is_a: CHEBI:35692 is_a: CHEBI:46766 is_a: CHEBI:46794 [Term] id: CHEBI:21560 name: N-acetyl-L-proline def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO3." [] synonym: "Acetylproline" RELATED [ChemIDplus:] synonym: "1-acetyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "C7H11NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNMSLDIYJOSUSW-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68-95-1 "CAS Registry Number" xref: ChEMBL:796949 "ChEMBL COMPOUND" is_a: CHEBI:21545 is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:46701 [Term] id: CHEBI:40476 name: 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one is_a: CHEBI:46769 is_a: CHEBI:46766 [Term] id: CHEBI:40197 name: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is_a: CHEBI:26961 is_a: CHEBI:35692 is_a: CHEBI:46766 is_a: CHEBI:46794 [Term] id: CHEBI:47943 name: aniracetam alt_id: CHEBI:40102 alt_id: CHEBI:31223 def: "A N-acylpyrrolidine that has formula C12H13NO3." [] synonym: "1-p-anisoylpyrrolidin-2-one" RELATED [ChEBI:] synonym: "1-(4-methoxybenzoyl)pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE" RELATED [PDBeChem:] synonym: "Aniracetam" EXACT [KEGG COMPOUND:] synonym: "C12H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(=O)N1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72432-10-1 "CAS Registry Number" xref: Beilstein:4807205 "Beilstein Registry Number" xref: ChEMBL:153591 "ChEMBL COMPOUND" xref: KEGG DRUG:D01883 "KEGG DRUG" xref: PDBeChem:4MP "PDBeChem" xref: KEGG COMPOUND:C13355 "KEGG COMPOUND" xref: KEGG COMPOUND:72432-10-1 "CAS Registry Number" is_a: CHEBI:38275 is_a: CHEBI:46766 [Term] id: CHEBI:40589 name: 4-\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methoxy\}-3-tert-butylbenzoic acid relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:46766 [Term] id: CHEBI:40440 name: methyl 4-\{[(\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methyl\}amino)carbonyl]amino\}benzoate is_a: CHEBI:36054 is_a: CHEBI:46766 [Term] id: CHEBI:42621 name: N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl\}methyl)benzamide is_a: CHEBI:46766 is_a: CHEBI:22702 [Term] id: CHEBI:41285 name: [(R)-1-L-prolylpyrrolidin-2-yl]boronic acid def: "An N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid." [] synonym: "Pro-boroPro" RELATED [ChEBI:] synonym: "[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17BN2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB(O[H])[C@@]1([H])N(C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSBZZZGVAIXJLD-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1353423 "PubMed citation" xref: CiteXplore:7918465 "PubMed citation" xref: CiteXplore:8103356 "PubMed citation" xref: ChEMBL:201536 "ChEMBL COMPOUND" xref: CiteXplore:10098663 "PubMed citation" xref: CiteXplore:16330047 "PubMed citation" xref: Reaxys:14528096 "Reaxys Registry Number" xref: CiteXplore:7780144 "PubMed citation" xref: CiteXplore:1671716 "PubMed citation" xref: PDBeChem:BPR "PDBeChem" xref: CiteXplore:7892748 "PubMed citation" xref: CiteXplore:16802131 "PubMed citation" xref: CiteXplore:7910536 "PubMed citation" is_a: CHEBI:38269 is_a: CHEBI:26273 is_a: CHEBI:46766 relationship: has_role CHEBI:60258 [Term] id: CHEBI:45985 name: tert-butyl \{1-[2-(1-formylpropyl)-3-methanesulfonylaminopyrrolidine-1-carbonyl]-2-methylpropyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46766 is_a: CHEBI:35358 is_a: CHEBI:22939 [Term] id: CHEBI:40059 name: (3S)-1-\{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl\}-4,4-dimethylpyrrolidin-3-yl \{(1S)-1-[1-hydroxy-2-oxo-2-\{[(1R)-1-phenylethyl]amino\}ethyl]pentyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46766 is_a: CHEBI:55373 [Term] id: CHEBI:45339 name: 6-(4-\{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl\}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium is_a: CHEBI:46746 relationship: has_functional_parent CHEBI:28179 is_a: CHEBI:46766 is_a: CHEBI:46768 [Term] id: CHEBI:39637 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine def: "A N-acylpyrrolidine that has formula C15H25N3O." [] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:] synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O" RELATED FORMULA [PDBeChem:] synonym: "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKCMKYTGBHVSX-IHRRRGAJSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:1AD "PDBeChem" is_a: CHEBI:29347 is_a: CHEBI:46766 [Term] id: CHEBI:40697 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine def: "A N-acylpyrrolidine that has formula C14H23N3O." [] synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:] synonym: "C14H23N3O" RELATED FORMULA [PDBeChem:] synonym: "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYVMJMYCUZCIPB-AVGNSLFASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AIA "PDBeChem" is_a: CHEBI:46766 [Term] id: CHEBI:40161 name: N-\{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl\}methanesulfonamide is_a: CHEBI:26151 is_a: CHEBI:35358 is_a: CHEBI:46766 [Term] id: CHEBI:41590 name: N-[(2R,3S)-1-((2S)-2-\{[(cyclopentylamino)carbonyl]amino\}-3-methylbutanoyl)-2-(1-formylcyclobutan-1-yl)pyrrolidin-3-yl]cyclopropanecarboxamide is_a: CHEBI:29347 is_a: CHEBI:47857 is_a: CHEBI:46766 [Term] id: CHEBI:43590 name: N-acetyltryptophyl-N(1)-\{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl\}valinamide is_a: CHEBI:27267 is_a: CHEBI:27164 is_a: CHEBI:46766 [Term] id: CHEBI:45711 name: (4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:46766 is_a: CHEBI:46770 [Term] id: CHEBI:46597 name: N-benzyloxycarbonyl-L-prolyl-L-prolinal is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:22492 is_a: CHEBI:46779 [Term] id: CHEBI:42871 name: (2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate is_a: CHEBI:46668 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:46068 name: N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid def: "A pyrrolidinemonocarboxylic acid that has formula C17H20N2O9S." [] synonym: "4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE" RELATED [PDBeChem:] synonym: "C17H20N2O9S" RELATED FORMULA [PDBeChem:] synonym: "OC(=O)CC[C@H](NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDDOUBGQRWFVQM-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:292560 "ChEMBL COMPOUND" xref: PDBeChem:TP3 "PDBeChem" is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:24315 is_a: CHEBI:46766 is_a: CHEBI:46701 [Term] id: CHEBI:45046 name: 1-\{[1-(2-amino-3-phenylpropionyl)pyrrolidine-2-carbonyl]amino\}-2-(3-cyanophenyl)ethaneboronic acid is_a: CHEBI:26273 is_a: CHEBI:38269 is_a: CHEBI:18379 is_a: CHEBI:46766 is_a: CHEBI:46770 [Term] id: CHEBI:43885 name: 1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid is_a: CHEBI:46701 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:45517 name: N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide def: "A pyrrolidinecarboxamide that has formula C29H37F5N4O6." [] synonym: "1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE" RELATED [PDBeChem:] synonym: "N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide" RELATED [PDBeChem:] synonym: "N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H37F5N4O6" RELATED FORMULA [PDBeChem:] synonym: "CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQAMVCHQGHAELT-FKBYEOEOSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SEI "PDBeChem" xref: Beilstein:7246778 "Beilstein Registry Number" xref: ChEMBL:185084 "ChEMBL COMPOUND" is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:46770 is_a: CHEBI:38785 is_a: CHEBI:37143 [Term] id: CHEBI:40367 name: 1-[3,3-dimethyl-2-(2-2-methylaminopropionylamino)butyryl]-4-phenoxypyrrolidine-2-[N-(1,2,3,4-tetrahydronaphthalen-1-yl)]carboxamide is_a: CHEBI:25477 is_a: CHEBI:46770 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:39551 name: (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-\{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl\}pyrrolidin-2-yl)butanoic acid def: "A 1,3-oxazole that has formula C19H30N4O6S." [] synonym: "(2S)-3-methyl-2-[(2R,3S)-3-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid" RELATED [PDBeChem:] synonym: "C19H30N4O6S" RELATED FORMULA [PDBeChem:] synonym: "CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(CN2CCCC2)n1)NS(C)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWBJTGRBTWYVSH-JQFCIGGWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:151 "PDBeChem" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:46766 is_a: CHEBI:46775 is_a: CHEBI:46812 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:42556 name: 2-[4-(\{(S)-1-[((S)-2-\{[(RS)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl\}pyrrolidin-1-yl)carbonyl]-2-methylpropyl\}aminocarbonyl)benzoylamino]acetic acid is_a: CHEBI:37143 is_a: CHEBI:22702 is_a: CHEBI:24373 is_a: CHEBI:46766 [Term] id: CHEBI:40960 name: 2-[4-(\{2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl\}amino)-4-methylpiperidin-1-yl]isonicotinic acid relationship: has_functional_parent CHEBI:6032 is_a: CHEBI:46766 is_a: CHEBI:48585 is_a: CHEBI:48588 [Term] id: CHEBI:44954 name: N(2)-[(benzyloxy)carbonyl]-N(1)-((3R)-1-\{N-[(benzyloxy)carbonyl]-L-leucyl\}-4-oxopyrrolidin-3-yl)-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:46766 is_a: CHEBI:38275 [Term] id: CHEBI:43666 name: (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine def: "A pyrrolidinecarbonitrile that has formula C20H21N3O." [] synonym: "(2S)-1-[(2S)-2-amino-3-[1,1'-biphenyl-4-yl]propanoyl]pyrrolidine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE" RELATED [PDBeChem:] synonym: "C20H21N3O" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFHXVIXBGWKRGK-OALUTQOASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:434133 "ChEMBL COMPOUND" xref: PDBeChem:JNH "PDBeChem" is_a: CHEBI:22888 is_a: CHEBI:46766 is_a: CHEBI:46797 relationship: has_functional_parent CHEBI:17295 [Term] id: CHEBI:44272 name: N-acetyl-D-proline def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO3." [] synonym: "(2R)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-ACETYL-D-PROLINE" RELATED [PDBeChem:] synonym: "1-acetyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCC[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNMSLDIYJOSUSW-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:N7P "PDBeChem" xref: Beilstein:7687666 "Beilstein Registry Number" is_a: CHEBI:46701 is_a: CHEBI:46766 is_a: CHEBI:26273 [Term] id: CHEBI:47535 name: 1-[(3aR)-5-\{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl\}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone is_a: CHEBI:37847 is_a: CHEBI:46771 is_a: CHEBI:46766 is_a: CHEBI:37143 [Term] id: CHEBI:42259 name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl\}oxy)phenyl]propanoic acid is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:46766 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:46945 name: N-acyldiazepane synonym: "N-acyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:38823 is_a: CHEBI:46754 [Term] id: CHEBI:46946 name: N-sulfonyldiazepane synonym: "N-sulfonyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:46945 is_a: CHEBI:35358 [Term] id: CHEBI:42923 name: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:43149 name: 1-(1-hydroxyisoquinoline-5-sulfonyl)-1,4-diazepane is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:43871 name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline is_a: CHEBI:46946 is_a: CHEBI:24922 [Term] id: CHEBI:31593 name: fasudil hydrochloride is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:46947 name: N-carbonyldiazepane synonym: "N-carbonyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:46945 [Term] id: CHEBI:40338 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is_a: CHEBI:37143 is_a: CHEBI:46947 is_a: CHEBI:46948 is_a: CHEBI:36588 [Term] id: CHEBI:40138 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one is_a: CHEBI:46947 is_a: CHEBI:46948 is_a: CHEBI:37143 is_a: CHEBI:36588 [Term] id: CHEBI:48591 name: N-acylpiperidine synonym: "N-acylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:46754 [Term] id: CHEBI:44351 name: N-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-L-phenylalanin-N-\{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl\}amide is_a: CHEBI:38785 is_a: CHEBI:47857 is_a: CHEBI:25985 is_a: CHEBI:48591 [Term] id: CHEBI:48461 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-\{[(S)-1-mesyl-2-piperidyl]carbonyl\}-L-alanine def: "A N-acylpiperidine that has formula C25H25Cl2N3O5S." [] synonym: "(2S)-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-({[(2S)-1-(methylsulfonyl)piperidinyl]carbonyl}amino)propanoic acid" RELATED [Patent:] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-{[(2S)-1-(methanesulfonyl)piperidin-2-yl]carbonyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITYAUIOZSQYJNF-VXKWHMMOSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:48591 is_a: CHEBI:35358 is_a: CHEBI:22278 is_a: CHEBI:36683 [Term] id: CHEBI:45293 name: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine def: "A bipiperidine that has formula C30H35N3O3." [] synonym: "{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" EXACT [PDBeChem:] synonym: "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" RELATED [ChEBI:] synonym: "C30H35N3O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDQKDRLEMKIYMC-XMMPIXPASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10618461 "Beilstein Registry Number" xref: PDBeChem:RCP "PDBeChem" xref: ChEMBL:450255 "ChEMBL COMPOUND" is_a: CHEBI:46955 is_a: CHEBI:38785 is_a: CHEBI:48576 is_a: CHEBI:48591 [Term] id: CHEBI:7462 name: 1-[N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanyl]piperidine is_a: CHEBI:35358 is_a: CHEBI:25985 is_a: CHEBI:48591 [Term] id: CHEBI:28821 name: piperine alt_id: CHEBI:7348 alt_id: CHEBI:21491 alt_id: CHEBI:12539 def: "A benzodioxole that has formula C17H19NO3." [] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [NIST Chemistry WebBook:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [ChemIDplus:] synonym: "1-piperoylpiperidine" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-1-piperoylpiperidine" RELATED [ChemIDplus:] synonym: "Piperine" EXACT [KEGG COMPOUND:] synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [KEGG COMPOUND:] synonym: "1-Piperoyl-piperidine" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:94-62-2 "CAS Registry Number" xref: Beilstein:90741 "Beilstein Registry Number" xref: ChemIDplus:94-62-2 "CAS Registry Number" xref: ChEMBL:158424 "ChEMBL COMPOUND" xref: Gmelin:341351 "Gmelin Registry Number" xref: KEGG COMPOUND:C03882 "KEGG COMPOUND" xref: KEGG COMPOUND:94-62-2 "CAS Registry Number" is_a: CHEBI:38298 relationship: has_functional_parent CHEBI:37316 is_a: CHEBI:48591 [Term] id: CHEBI:47163 name: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine is_a: CHEBI:48593 is_a: CHEBI:48585 is_a: CHEBI:48591 is_a: CHEBI:46848 is_a: CHEBI:35358 is_a: CHEBI:36683 [Term] id: CHEBI:45492 name: (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one is_a: CHEBI:48594 is_a: CHEBI:48591 is_a: CHEBI:48590 [Term] id: CHEBI:39688 name: (3R)-1-acetyl-3-methylpiperidine is_a: CHEBI:48591 [Term] id: CHEBI:41171 name: (4-benzylpiperidin-1-yl)-(5-amidinomethyl-3aH-indol-2-yl)methanone is_a: CHEBI:48591 is_a: CHEBI:46921 is_a: CHEBI:35359 [Term] id: CHEBI:45382 name: (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is_a: CHEBI:48630 is_a: CHEBI:48591 [Term] id: CHEBI:40797 name: (2S)-1-acetylpiperidine-2-carboxylic acid is_a: CHEBI:48591 is_a: CHEBI:26148 [Term] id: CHEBI:45641 name: (1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is_a: CHEBI:48630 is_a: CHEBI:48591 [Term] id: CHEBI:45157 name: 1-[3-(1-\{[5-(2-phenylethyl)pyridin-3-yl]carbonyl\}piperidin-4-yl)phenyl]methanamine is_a: CHEBI:48591 is_a: CHEBI:25529 [Term] id: CHEBI:47664 name: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine def: "A benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11." [] synonym: "1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE" RELATED [PDBeChem:] synonym: "1-[4-(8-chloro-3-methyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidin-1-yl]-2-(pyridin-4-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H26ClN3O" RELATED FORMULA [ChEBI:] synonym: "Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDFLBHKZQUEFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:S01 "PDBeChem" xref: ChEMBL:318251 "ChEMBL COMPOUND" xref: Reaxys:7667633 "Reaxys Registry Number" is_a: CHEBI:36683 is_a: CHEBI:48593 is_a: CHEBI:48591 is_a: CHEBI:26421 [Term] id: CHEBI:44489 name: [(1R)-2-(3-\{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl\}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:25477 is_a: CHEBI:48591 is_a: CHEBI:48613 [Term] id: CHEBI:41207 name: 3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide is_a: CHEBI:22702 is_a: CHEBI:48591 is_a: CHEBI:35359 [Term] id: CHEBI:47097 name: 4-(2-\{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl\}-2-oxoethyl)piperidine-1-carboxamide is_a: CHEBI:37141 is_a: CHEBI:36683 is_a: CHEBI:48593 is_a: CHEBI:48592 is_a: CHEBI:48591 is_a: CHEBI:48585 [Term] id: CHEBI:47315 name: 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:48591 is_a: CHEBI:48590 [Term] id: CHEBI:40355 name: 5-pentyl-N-\{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl\}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridin-2-carboxamide is_a: CHEBI:22888 is_a: CHEBI:48591 is_a: CHEBI:48634 is_a: CHEBI:25529 [Term] id: CHEBI:40145 name: 6-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid is_a: CHEBI:48591 is_a: CHEBI:48588 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:48719 is_a: CHEBI:36172 [Term] id: CHEBI:42546 name: piperidine-1-carbaldehyde is_a: CHEBI:48591 [Term] id: CHEBI:41973 name: N-\{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl\}-3-pyridin-3-ylpropanamide is_a: CHEBI:48591 is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:45422 [Term] id: CHEBI:44039 name: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine is_a: CHEBI:25477 is_a: CHEBI:35359 is_a: CHEBI:48591 is_a: CHEBI:25985 [Term] id: CHEBI:42150 name: ethyl oxo(piperidin-1-yl)acetate is_a: CHEBI:48591 [Term] id: CHEBI:40833 name: (3-\{(1R)-3-(3,4-dimethoxyphenyl)-1-[(\{(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl\}carbonyl)oxy]propyl\}phenoxy)acetic acid is_a: CHEBI:48591 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:48604 name: carnitinamide def: "An amino acid amide that has formula C7H17N2O2." [] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4130616 "Beilstein Registry Number" is_a: CHEBI:22475 is_a: CHEBI:37622 [Term] id: CHEBI:50447 name: (S)-carnitinamide def: "A carnitinamide that has formula C7H17N2O2." [] synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-LURJTMIESA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:5731416 "Beilstein Registry Number" is_a: CHEBI:48604 relationship: is_enantiomer_of CHEBI:17159 [Term] id: CHEBI:50453 name: desferrioxamine is_a: CHEBI:37622 [Term] id: CHEBI:50454 name: acyclic desferrioxamine is_a: CHEBI:50453 [Term] id: CHEBI:4356 name: desferrioxamine B def: "An acyclic desferrioxamine that has formula C25H48N6O8." [] synonym: "deferoxaminum" RELATED INN [ChEBI:] synonym: "deferoxamine" RELATED INN [ChEBI:] synonym: "Desferrioxamine" RELATED [DrugBank:] synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "deferoxamina" RELATED INN [ChemIDplus:] synonym: "DFO" RELATED [DrugBank:] synonym: "deferoxamine" RELATED INN [ChemIDplus:] synonym: "deferrioxamine B" RELATED [ChemIDplus:] synonym: "Deferrioxamine" RELATED [DrugBank:] synonym: "Deferoxamin" RELATED [DrugBank:] synonym: "C25H48N6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:BE609053 "Patent" xref: ChEMBL:115938 "ChEMBL COMPOUND" xref: KEGG DRUG:D03670 "KEGG DRUG" xref: Beilstein:2514118 "Beilstein Registry Number" xref: KEGG COMPOUND:C06940 "KEGG COMPOUND" xref: ChemIDplus:70-51-9 "CAS Registry Number" xref: Wikipedia:Deferoxamine "Wikipedia" xref: DrugBank:DB00746 "DrugBank" is_a: CHEBI:50454 [Term] id: CHEBI:50439 name: desferrioxamine G def: "An acyclic desferrioxamine that has formula C27H50N6O10." [] synonym: "32-amino-5,16,27-trihydroxy-4,12,15,23,26-pentaoxo-5,11,16,22,27-pentaazadotriacontan-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H50N6O10" RELATED FORMULA [ChEBI:] synonym: "NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)" RELATED InChI [ChEBI:] synonym: "InChIKey=MIVGUYBAQIHKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4241478 "Beilstein Registry Number" is_a: CHEBI:50454 is_a: CHEBI:25384 [Term] id: CHEBI:50456 name: desferrioxamine D1 def: "An acyclic desferrioxamine that is the N-acetyl derivative of desferrioxamine B." [] synonym: "N-[5-(acetylamino)pentyl]-N'-(5-{[4-({5-[acetyl(hydroxy)amino]pentyl}amino)-4-oxobutanoyl](hydroxy)amino}pentyl)-N-hydroxybutanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H50N6O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEYBTYRDMTXDKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2514233 "Beilstein Registry Number" xref: Reaxys:2514233 "Reaxys Registry Number" is_a: CHEBI:50454 [Term] id: CHEBI:50455 name: cyclic desferrioxamine is_a: CHEBI:50453 [Term] id: CHEBI:50437 name: desferrioxamine E def: "A cyclic desferrioxamine that has formula C27H48N6O9." [] synonym: "deferrioxamine E" RELATED [ChemIDplus:] synonym: "nocardamine" RELATED [ChemIDplus:] synonym: "nocardamin" RELATED [ChemIDplus:] synonym: "1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48N6O9" RELATED FORMULA [ChEBI:] synonym: "ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=NHKCCADZVLTPPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:381704 "Beilstein Registry Number" xref: ChEMBL:603370 "ChEMBL COMPOUND" xref: ChemIDplus:26605-16-3 "CAS Registry Number" is_a: CHEBI:50455 [Term] id: CHEBI:50432 name: putrebactin def: "A carboxamide that has formula C16H28N4O6." [] synonym: "1,11-dihydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N4O6" RELATED FORMULA [ChEBI:] synonym: "ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONQBBCUWASUJGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18630910 "PubMed citation" is_a: CHEBI:37622 [Term] id: CHEBI:50434 name: alcaligin def: "A carboxamide that has formula C16H28N4O8." [] synonym: "(8S,18S)-1,8,11,18-tetrahydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N4O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZZLZFXDNDCIOU-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4828691 "Beilstein Registry Number" xref: Gmelin:2074060 "Gmelin Registry Number" is_a: CHEBI:37622 [Term] id: CHEBI:2639 name: amiloride def: "A pyrazine that has formula C6H8ClN7O." [] synonym: "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "amiloride" RELATED INN [ChEBI:] synonym: "amilorida" RELATED INN [ChemIDplus:] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" RELATED [ChemIDplus:] synonym: "amiloridum" RELATED INN [ChemIDplus:] synonym: "Amiloride" EXACT [KEGG COMPOUND:] synonym: "C6H8ClN7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07447 "KEGG DRUG" xref: ChEMBL:189526 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2609-46-3 "CAS Registry Number" xref: Wikipedia:Amiloride "Wikipedia" xref: Beilstein:616612 "Beilstein Registry Number" xref: KEGG COMPOUND:C06821 "KEGG COMPOUND" xref: Patent:US3313813 "Patent" xref: ChemIDplus:2609-46-3 "CAS Registry Number" xref: Patent:BE639386 "Patent" xref: DrugBank:DB00594 "DrugBank" is_a: CHEBI:37622 is_a: CHEBI:38314 relationship: has_role CHEBI:38633 [Term] id: CHEBI:50665 name: tricarboxylic acid amide synonym: "tricarboxylic acid amides" RELATED [ChEBI:] synonym: "tricarboxylic acid amide" EXACT [ChEBI:] is_a: CHEBI:37622 [Term] id: CHEBI:50666 name: tricarboxylic acid triamide synonym: "tricarboxylic acid triamide" EXACT [ChEBI:] synonym: "tricarboxylic acid triamides" RELATED [ChEBI:] is_a: CHEBI:50665 [Term] id: CHEBI:50662 name: marimastat def: "A tricarboxylic acid triamide that has formula C15H29N3O5." [] synonym: "(2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N(1),2-dihydroxy-3-(2-methylpropyl)butanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "marimastat" RELATED INN [KEGG DRUG:] synonym: "C15H29N3O5" RELATED FORMULA [KEGG DRUG:] synonym: "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCSMOTCMPXTDND-OUAUKWLOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:123430 "ChEMBL COMPOUND" xref: KEGG DRUG:D03795 "KEGG DRUG" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50664 is_a: CHEBI:50666 [Term] id: CHEBI:52612 name: N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C24H18N6O3." [] synonym: "N,N',N''-tris(pyridin-3-yl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N',N''-tris(3-pyridinyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "C24H18N6O3" RELATED FORMULA [ChEBI:] synonym: "O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18N6O3/c31-22(28-19-4-1-7-25-13-19)16-10-17(23(32)29-20-5-2-8-26-14-20)12-18(11-16)24(33)30-21-6-3-9-27-15-21/h1-15H,(H,28,31)(H,29,32)(H,30,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=LIESXEPMSSBHNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50666 [Term] id: CHEBI:52613 name: N,N',N''-tris(4-pyridylmethyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C27H24N6O3." [] synonym: "N,N',N''-tris(pyridin-4-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N',N''-tris(4-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:] synonym: "O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H24N6O3/c34-25(31-16-19-1-7-28-8-2-19)22-13-23(26(35)32-17-20-3-9-29-10-4-20)15-24(14-22)27(36)33-18-21-5-11-30-12-6-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=SICFTTRJRGHNEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2475504 "Gmelin Registry Number" xref: Beilstein:7556188 "Beilstein Registry Number" is_a: CHEBI:50666 [Term] id: CHEBI:52614 name: N,N',N''-tris(3-pyridylmethyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C27H24N6O3." [] synonym: "N,N',N''-tris(pyridin-3-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N',N''-tris(3-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:] synonym: "O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H24N6O3/c34-25(31-16-19-4-1-7-28-13-19)22-10-23(26(35)32-17-20-5-2-8-29-14-20)12-24(11-22)27(36)33-18-21-6-3-9-30-15-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=QBBQMKCZFAAMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10609642 "Beilstein Registry Number" xref: Gmelin:2635622 "Gmelin Registry Number" is_a: CHEBI:50666 [Term] id: CHEBI:51456 name: cyclopropylcarboxamide def: "Carboxamides RC(=O)NR'R'' where R is a cyclopropyl group." [] synonym: "cyclopropylcarboxamides" RELATED [ChEBI:] synonym: "C4H5NOR2" RELATED FORMULA [ChEBI:] synonym: "[*]N([*])C(=O)C1CC1" RELATED SMILES [ChEBI:] is_a: CHEBI:37622 relationship: has_part CHEBI:30364 [Term] id: CHEBI:51457 name: cyclopropanecarboxamide def: "A cyclopropylcarboxamide that has formula C4H7NO." [] synonym: "cyclopropyl carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "carbamoylcyclopropane" RELATED [ChemIDplus:] synonym: "cyclopropylcarboxamide" RELATED [ChemIDplus:] synonym: "cyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=AIMMVWOEOZMVMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:386219 "ChEMBL COMPOUND" xref: ChemIDplus:6228-73-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6228-73-5 "CAS Registry Number" xref: Beilstein:1924346 "Beilstein Registry Number" is_a: CHEBI:51456 [Term] id: CHEBI:51459 name: N,N-dimethylcyclopropanecarboxamide def: "A cyclopropylcarboxamide that has formula C6H11NO." [] synonym: "N,N-dimethylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVQLGAFYVKJEDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17696-23-0 "CAS Registry Number" xref: ChemIDplus:17696-23-0 "CAS Registry Number" xref: Gmelin:486228 "Gmelin Registry Number" is_a: CHEBI:51456 [Term] id: CHEBI:3434 name: carpropamid def: "A cyclopropylcarboxamide that has formula C15H18Cl3NO." [] synonym: "2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carpropamid" EXACT [KEGG COMPOUND:] synonym: "C15H18Cl3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDMAYSSBPYBFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4710518 "Patent" xref: Beilstein:10554099 "Beilstein Registry Number" xref: ChemIDplus:104030-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C10932 "KEGG COMPOUND" xref: Patent:EP170842 "Patent" xref: KEGG COMPOUND:104030-54-8 "CAS Registry Number" is_a: CHEBI:51456 [Term] id: CHEBI:47351 name: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide def: "A carpropamid that has formula C15H18Cl3NO." [] synonym: "((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE" RELATED [PDBeChem:] synonym: "(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18Cl3NO" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDMAYSSBPYBFW-RULNRJAQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:342420 "ChEMBL COMPOUND" xref: PDBeChem:CRP "PDBeChem" xref: Beilstein:8332858 "Beilstein Registry Number" is_a: CHEBI:3434 [Term] id: CHEBI:51512 name: acylamide def: "A carboxamide of general formula RC(=)NR2 where one or more of the R groups is an acyl group." [] synonym: "acylamides" RELATED [ChEBI:] is_a: CHEBI:37622 [Term] id: CHEBI:51514 name: N-acylamide def: "An acylamide having the general structure R(1)C(=O)NR(2)R(3) where one or both of R(2) and R(2) is an acyl group." [] synonym: "N-acylamides" RELATED [ChEBI:] is_a: CHEBI:51512 [Term] id: CHEBI:51515 name: N-butyrylbenzamide def: "A N-acylamide that has formula C11H13NO2." [] synonym: "N-(1-oxobutyl)benzamide" RELATED [ChemIDplus:] synonym: "N-butanoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO2/c1-2-6-10(13)12-11(14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=IZASOBLABHUGCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7473-90-7 "CAS Registry Number" xref: Beilstein:2048076 "Beilstein Registry Number" is_a: CHEBI:51514 relationship: has_functional_parent CHEBI:28179 [Term] id: CHEBI:48033 name: cobyrinic acid a,c diamide relationship: has_functional_parent CHEBI:27914 is_a: CHEBI:37622 [Term] id: CHEBI:28531 name: cob(I)yrinic acid a,c diamide alt_id: CHEBI:23329 alt_id: CHEBI:3785 def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "Cob(I)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKLHEMWEQJCPPF-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06505 "KEGG COMPOUND" is_a: CHEBI:48033 relationship: is_conjugate_acid_of CHEBI:58575 [Term] id: CHEBI:27937 name: cob(II)yrinic acid a,c diamide alt_id: CHEBI:23331 alt_id: CHEBI:3787 def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "Cob(II)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IADMSJRJSGLGJI-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06504 "KEGG COMPOUND" is_a: CHEBI:48033 relationship: is_conjugate_acid_of CHEBI:58537 [Term] id: CHEBI:48034 name: cob(III)yrinic acid a,c diamide def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "C45H61CoN6O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZVQKRGLFFEGKE-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48033 [Term] id: CHEBI:2482 name: adenosylcob(III)yrinic acid a,c-diamide def: "A cobalt corrinoid that has formula C55H73CoN11O15." [] synonym: "Adenosyl cobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobyrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcob(III)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:] synonym: "Adenosyl cobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "C55H73CoN11O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCNLJCZKGHKJGF-NQYRMHKHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06506 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48034 relationship: is_conjugate_acid_of CHEBI:58503 is_a: CHEBI:33906 [Term] id: CHEBI:53763 name: 3-methylthiofentanyl def: "A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position." [] synonym: "N-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-thiofentanyl" RELATED [DrugBank:] synonym: "N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:86052-04-2 "CAS Registry Number" xref: ChemIDplus:86052-04-2 "CAS Registry Number" xref: CiteXplore:16621415 "PubMed citation" xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:37622 is_a: CHEBI:26151 is_a: CHEBI:26961 relationship: has_role CHEBI:35482 [Term] id: CHEBI:53764 name: (3R)-methylthiofentanyl def: "The (R)-enantiomer of 3-methylthiofentanyl." [] synonym: "N-{(3R)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@H]1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-DIAVIDTQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:53763 relationship: is_enantiomer_of CHEBI:53765 [Term] id: CHEBI:53765 name: (3S)-methylthiofentanyl def: "The (S)-enantiomer of 3-methylthiofentanyl." [] synonym: "N-{(3S)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@@H]1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-DIMJTDRSSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:53763 relationship: is_enantiomer_of CHEBI:53764 [Term] id: CHEBI:2569 name: alfentanil def: "A piperidine compound having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position." [] synonym: "alfentanilum" RELATED INN [DrugBank:] synonym: "N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide" RELATED [ChemIDplus:] synonym: "alfentanil" RELATED INN [KEGG DRUG:] synonym: "Alfentanyl" RELATED [DrugBank:] synonym: "C21H32N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:71195-58-9 "CAS Registry Number" xref: Beilstein:1188293 "Beilstein Registry Number" xref: KEGG COMPOUND:C08005 "KEGG COMPOUND" xref: KEGG DRUG:71195-58-9 "CAS Registry Number" xref: DrugBank:DB00802 "DrugBank" xref: KEGG DRUG:D07122 "KEGG DRUG" xref: CiteXplore:16621415 "PubMed citation" xref: Wikipedia:Alfentanil "Wikipedia" xref: ChEMBL:127190 "ChEMBL COMPOUND" xref: ChemIDplus:71195-58-9 "CAS Registry Number" xref: Patent:DE2819873 "Patent" xref: Patent:US4167574 "Patent" is_a: CHEBI:26151 is_a: CHEBI:37622 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:49110 [Term] id: CHEBI:601027 name: aliskiren alt_id: CHEBI:580746 alt_id: CHEBI:41356 def: "A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position." [] synonym: "aliskiren" RELATED INN [KEGG DRUG:] synonym: "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SPP 100" RELATED [DrugBank:] synonym: "C30H53N3O6" RELATED FORMULA [ChEBI:] synonym: "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Aliskiren "Wikipedia" xref: KEGG DRUG:173334-57-1 "CAS Registry Number" xref: DrugBank:DB01258 "DrugBank" xref: DrugBank:173334-57-1 "CAS Registry Number" xref: KEGG DRUG:D03208 "KEGG DRUG" xref: Beilstein:8740878 "Beilstein Registry Number" xref: ChEMBL:19457666 "PubMed citation" xref: ChemIDplus:173334-57-1 "CAS Registry Number" xref: ChEMBL:19358611 "PubMed citation" xref: PDBeChem:C41 "PDBeChem" is_a: CHEBI:37622 is_a: CHEBI:25235 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3353 name: candoxatril alt_id: CHEBI:152166 def: "The 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure." [] synonym: "cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "candoxatril" RELATED INN [ChemIDplus:] synonym: "[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "4-({1-[(S)-2-(Indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:] synonym: "C29H41NO7" RELATED FORMULA [ChEBI:] synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTWZVMIYIIVABD-OEMFJLHTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01070 "KEGG DRUG" xref: Beilstein:8374063 "Beilstein Registry Number" xref: Patent:EP274234 "Patent" xref: ChemIDplus:123122-55-4 "CAS Registry Number" xref: Patent:US5030654 "Patent" is_a: CHEBI:25384 is_a: CHEBI:37622 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:59311 relationship: has_functional_parent CHEBI:3354 relationship: has_role CHEBI:59107 [Term] id: CHEBI:3354 name: candoxatrilat alt_id: CHEBI:380571 def: "The amide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure." [] synonym: "cis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "candoxatrilat" RELATED INN [KEGG DRUG:] synonym: "candoxatrilate" RELATED [ChEBI:] synonym: "Candoxatrilat" EXACT [KEGG COMPOUND:] synonym: "4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:] synonym: "C20H33NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZWIDANLCXHBM-HRCADAONSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03349 "KEGG DRUG" xref: KEGG COMPOUND:C11721 "KEGG COMPOUND" xref: DrugBank:DB00616 "DrugBank" xref: KEGG COMPOUND:123898-42-0 "CAS Registry Number" xref: ChemIDplus:123122-54-3 "CAS Registry Number" xref: Beilstein:8365079 "Beilstein Registry Number" is_a: CHEBI:35692 is_a: CHEBI:37622 relationship: has_role CHEBI:59107 [Term] id: CHEBI:43081 name: 8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide def: "An optically active carboxylic acid also having amide and phosphonate functional groups." [] synonym: "N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE" RELATED [PDBeChem:] synonym: "(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H29N2O7P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKQZZKSBRCTCQU-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1MJ7 "PDB" xref: CiteXplore:12948492 "PubMed citation" xref: PDB:1MJJ "PDB" xref: PDB:1MH5 "PDB" is_a: CHEBI:25384 is_a: CHEBI:37622 is_a: CHEBI:37592 relationship: has_role CHEBI:53000 [Term] id: CHEBI:391960 name: darifenacin def: "2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence." [] synonym: "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "DARIFENACIN" EXACT [ChEMBL:] synonym: "(S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide" RELATED [ChemIDplus:] synonym: "darifenacin" RELATED INN [ChemIDplus:] synonym: "C28H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00496 "DrugBank" xref: ChemIDplus:133099-04-4 "CAS Registry Number" xref: CiteXplore:14616424 "PubMed citation" xref: Beilstein:8449641 "Beilstein Registry Number" xref: KEGG DRUG:D03654 "KEGG DRUG" xref: Wikipedia:Darifenacin "Wikipedia" xref: ChEMBL:11831911 "PubMed citation" is_a: CHEBI:38830 is_a: CHEBI:38260 is_a: CHEBI:37622 relationship: has_role CHEBI:48876 [Term] id: CHEBI:59833 name: agrocybin def: "A triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota)." [] synonym: "8-hydroxyocta-2,4,6-triynamide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-2,4,6-octatriynamide" RELATED [ChEBI:] synonym: "8-hydroxyocta-2,4,6-trynoic acid amide" RELATED [ChEBI:] synonym: "C9H7NO" RELATED FORMULA [ChEBI:] synonym: "CCC#CC#CC#CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c1-2-3-4-5-6-7-8-9(10)11/h2H2,1H3,(H2,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICLHBUBHBUZPFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1761957 "Beilstein Registry Number" xref: ChemIDplus:544-44-5 "CAS Registry Number" is_a: CHEBI:59832 is_a: CHEBI:37622 relationship: has_role CHEBI:26619 [Term] id: CHEBI:59838 name: glyoxamides def: "Compounds with the structure R2NC(=O)C(=O)H." [] synonym: "glyoxamides" EXACT [ChEBI:] synonym: "C2HNO2R2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:37622 [Term] id: CHEBI:59839 name: glyoxamide def: "The simplest of the class of glyoxamides, with no substitution on nitrogen." [] synonym: "2-oxoacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxamic aldehyde" RELATED [ChEBI:] synonym: "glyoxylic acid amide" RELATED [ChEBI:] synonym: "C2H3NO2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=AMANDCZTVNQSNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1737752 "Beilstein Registry Number" is_a: CHEBI:59838 [Term] id: CHEBI:59840 name: monoglyoxamide def: "A compound containing a single glyoxamide unit." [] synonym: "monoglyoxamides" RELATED [ChEBI:] is_a: CHEBI:59838 [Term] id: CHEBI:59841 name: bisglyoxamide def: "A compound containing two glyoxamide units." [] synonym: "bisglyoxamides" RELATED [ChEBI:] is_a: CHEBI:59838 [Term] id: CHEBI:119915 name: fentanyl alt_id: CHEBI:310077 alt_id: CHEBI:5012 def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." [] synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:] synonym: "N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide" RELATED [ChEMBL:] synonym: "fentanylum" RELATED INN [ChemIDplus:] synonym: "1-phenethyl-4-(N-phenylpropionamido)piperidine" RELATED [ChemIDplus:] synonym: "FENTANYL" EXACT [ChEMBL:] synonym: "fentanila" RELATED INN [ChemIDplus:] synonym: "N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide" RELATED [ChemIDplus:] synonym: "N-phenethyl-4-(N-propionylanilino)piperidine" RELATED [ChemIDplus:] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide" RELATED [ChemIDplus:] synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide" RELATED [ChEMBL:] synonym: "fentanyl" RELATED INN [ChemIDplus:] synonym: "1-phenethyl-4-N-propionylanilinopiperidine" RELATED [ChemIDplus:] synonym: "C22H28N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Fentanyl "Wikipedia" xref: DrugBank:DB00813 "DrugBank" xref: Patent:US3164600 "Patent" xref: CiteXplore:16621415 "PubMed citation" xref: Reaxys:494484 "Reaxys Registry Number" xref: ChEMBL:14698188 "PubMed citation" xref: Patent:FR1344366 "Patent" xref: KEGG DRUG:D00320 "KEGG DRUG" xref: ChEMBL:11585443 "PubMed citation" xref: KEGG DRUG:437-38-7 "CAS Registry Number" xref: ChemIDplus:437-38-7 "CAS Registry Number" xref: ChEMBL:10987438 "PubMed citation" xref: ChEMBL:10669565 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:37622 relationship: has_role CHEBI:35482 is_a: CHEBI:13248 relationship: has_role CHEBI:55322 [Term] id: CHEBI:8802 name: remifentanil alt_id: CHEBI:211871 def: "A piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline." [] synonym: "remifentanil" RELATED INN [ChemIDplus:] synonym: "Remifentanil" EXACT [KEGG COMPOUND:] synonym: "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "REMIFENTANIL" EXACT [ChEMBL:] synonym: "C20H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Remifentanil "Wikipedia" xref: Reaxys:4358750 "Reaxys Registry Number" xref: KEGG COMPOUND:132875-61-7 "CAS Registry Number" xref: KEGG DRUG:D08473 "KEGG DRUG" xref: Patent:US5019583 "Patent" xref: KEGG COMPOUND:C08021 "KEGG COMPOUND" xref: DrugBank:DB00899 "DrugBank" xref: ChemIDplus:132875-61-7 "CAS Registry Number" xref: Patent:EP383579 "Patent" relationship: has_role CHEBI:55322 is_a: CHEBI:46668 is_a: CHEBI:37622 is_a: CHEBI:13248 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35717 is_a: CHEBI:48630 [Term] id: CHEBI:61074 name: 4-fluorofentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." [] synonym: "p-fluorofentanyl" RELATED [ChEBI:] synonym: "N-(4-Fluorophenyl)-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:] synonym: "N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27FN2O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXUBAVLIJFTASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4713884 "Reaxys Registry Number" xref: CiteXplore:16621415 "PubMed citation" xref: CiteXplore:10945855 "PubMed citation" xref: ChemIDplus:90736-23-5 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:37622 is_a: CHEBI:37143 [Term] id: CHEBI:61084 name: carfentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid." [] synonym: "Methyl 1-phenylethyl-4-(N-phenylpropionamido)isonipecotate" RELATED [ChemIDplus:] synonym: "carfentanila" RELATED INN [ChemIDplus:] synonym: "Methyl 4-(N-(1-oxopropyl)-N-phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylate" RELATED [ChemIDplus:] synonym: "carfentanil" RELATED INN [ChemIDplus:] synonym: "carfentanilum" RELATED INN [ChemIDplus:] synonym: "Methyl 4-(N-propionyl-N-phenylamino)-1-(2-phenylethyl)-4-piperidine-carboxylate" RELATED [ChemIDplus:] synonym: "4-((1-Oxopropyl)phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Carfentanyl" EXACT [ChemIDplus:] synonym: "methyl 1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSDEBIZUNNPOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:456976 "Reaxys Registry Number" xref: KEGG DRUG:D07620 "KEGG DRUG" xref: CiteXplore:1847432 "PubMed citation" xref: DrugBank:DB01535 "DrugBank" xref: CiteXplore:2167979 "PubMed citation" xref: CiteXplore:16621415 "PubMed citation" xref: CiteXplore:6288945 "PubMed citation" xref: ChEMBL:165721 "ChEMBL COMPOUND" xref: ChemIDplus:59708-52-0 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:37622 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:35473 [Term] id: CHEBI:61092 name: 3-methylfentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." [] synonym: "3-MF" RELATED [DrugBank:] synonym: "mefentanyl" RELATED [DrugBank:] synonym: "alpha-methylfentanyl" RELATED [ChEBI:] synonym: "N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:] synonym: "N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MLQRZXNZHAOCHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01571 "DrugBank" xref: ChemIDplus:42045-86-3 "CAS Registry Number" xref: NIST Chemistry WebBook:42045-86-3 "CAS Registry Number" xref: CiteXplore:4712637 "PubMed citation" xref: CiteXplore:16621415 "PubMed citation" xref: Reaxys:495141 "Reaxys Registry Number" is_a: CHEBI:26151 is_a: CHEBI:37622 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 [Term] id: CHEBI:61095 name: lofentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid." [] synonym: "methyl 3-methyl-1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMYHGORQCPYVBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16621415 "PubMed citation" xref: ChemIDplus:60645-00-3 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:37622 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 [Term] id: CHEBI:9316 name: sufentanil def: "The carboxamide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid." [] synonym: "sufentanilum" RELATED INN [DrugBank:] synonym: "N-{4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sufentanil" RELATED INN [KEGG DRUG:] synonym: "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide" RELATED [ChemIDplus:] synonym: "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:] synonym: "Sufentanyl" RELATED [DrugBank:] synonym: "C22H30N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10628901 "PubMed citation" xref: CiteXplore:9580589 "PubMed citation" xref: CiteXplore:17118343 "PubMed citation" xref: ChEMBL:127638 "ChEMBL COMPOUND" xref: KEGG DRUG:D05938 "KEGG DRUG" xref: DrugBank:DB00708 "DrugBank" xref: Patent:US3998834 "Patent" xref: ChemIDplus:56030-54-7 "CAS Registry Number" xref: CiteXplore:15475572 "PubMed citation" xref: CiteXplore:15828831 "PubMed citation" xref: KEGG COMPOUND:C08022 "KEGG COMPOUND" xref: KEGG COMPOUND:56030-54-7 "CAS Registry Number" xref: Patent:DE2610228 "Patent" xref: CiteXplore:16621415 "PubMed citation" xref: Wikipedia:Sufentanil "Wikipedia" xref: Reaxys:499558 "Reaxys Registry Number" xref: CiteXplore:11504823 "PubMed citation" xref: CiteXplore:10945855 "PubMed citation" xref: CiteXplore:11137863 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:26151 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:60807 is_a: CHEBI:26961 [Term] id: CHEBI:61099 name: thienylfentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid." [] synonym: "N-(1-(beta-(2-Thienyl)ethyl)-4-piperidyl)propioanilide" RELATED [ChemIDplus:] synonym: "Thiofentanyl" RELATED [ChemIDplus:] synonym: "N-phenyl-N-{1-[2-(2-thienyl)ethyl]piperidin-4-yl}propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phenyl-N-(1-((2-thienyl)ethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:] synonym: "thienylfentanil" RELATED [ChEBI:] synonym: "C20H26N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMRFZDHYDKZXPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1165-22-6 "CAS Registry Number" xref: CiteXplore:6131992 "PubMed citation" xref: CiteXplore:16621415 "PubMed citation" xref: Reaxys:495808 "Reaxys Registry Number" is_a: CHEBI:37622 is_a: CHEBI:26151 relationship: has_role CHEBI:35482 is_a: CHEBI:26961 [Term] id: CHEBI:61102 name: N-methylfentanyl def: "The carboxamide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid." [] synonym: "N-methylfentanil" RELATED [ChEBI:] synonym: "N-(1-methylpiperidin-4-yl)-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(C)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-11-16(2)12-10-14/h4-8,14H,3,9-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMUWYHREXSXFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:482708 "Reaxys Registry Number" xref: ChEMBL:386838 "ChEMBL COMPOUND" xref: CiteXplore:4390066 "PubMed citation" xref: CiteXplore:16621415 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:26151 [Term] id: CHEBI:61106 name: carboxyfentanyl def: "The carboxamide resulting from acylation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic anhydride." [] synonym: "4-oxo-4-{phenyl[1-(2-phenylethyl)piperidin-4-yl]amino}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=MEVFKTVEGJUHHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11245147 "Reaxys Registry Number" xref: CiteXplore:16621415 "PubMed citation" xref: CiteXplore:17927164 "PubMed citation" xref: ChEMBL:459274 "ChEMBL COMPOUND" xref: Patent:US7109310 "Patent" is_a: CHEBI:26151 is_a: CHEBI:37622 is_a: CHEBI:25384 [Term] id: CHEBI:9973 name: vibriobactin def: "A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine." [] synonym: "(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H39N5O11" RELATED FORMULA [ChEBI:] synonym: "C35H39N5O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLMKLMMXMOTPRU-YOAXHERRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6706943 "PubMed citation" xref: MetaCyc:CPD-2002 "MetaCyc" xref: ChemIDplus:88217-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C06769 "KEGG COMPOUND" xref: KEGG COMPOUND:88217-23-6 "CAS Registry Number" is_a: CHEBI:37622 is_a: CHEBI:46812 relationship: has_role CHEBI:26672 [Term] id: CHEBI:61375 name: ferric-vibriobactin def: "An iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin." [] synonym: "[(4S,5R)-N-(3-{[2,3-di(hydroxy-kappaO)benzoyl]amino}propyl)-2-[2,3-di(hydroxy-kappaO)phenyl]-N-{3-[({(4R,5S)-2-[2,3-di(hydroxy-kappaO)phenyl]-5-methyl-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]propyl}-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamidato(6-)]ferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ferrivibriobactin" RELATED [SUBMITTER:] synonym: "fe-vibriobactin" RELATED [SUBMITTER:] synonym: "ferric vibriobactin" RELATED [ChEBI:] synonym: "C35H33FeN5O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N=C(O[C@H]1C)c1cccc3[O-][Fe+3]456([O-]c7cccc(C(=O)NCCCN(CCCNC2=O)C(=O)[C@@]2([H])N=C(O[C@@H]2C)c2cccc([O-]4)c2[O-]5)c7[O-]6)[O-]c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-6/t18-,19+,26+,27-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCZXQZJLNMPXIV-VBIAIPROSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:33892 relationship: has_functional_parent CHEBI:9973 [Term] id: CHEBI:24079 name: formamides def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." [] is_a: CHEBI:37622 [Term] id: CHEBI:18837 name: (nitroamino)methylformamide is_a: CHEBI:24079 [Term] id: CHEBI:16397 name: formamide alt_id: CHEBI:40895 alt_id: CHEBI:24078 alt_id: CHEBI:5143 alt_id: CHEBI:14275 def: "The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes." [] synonym: "Ameisensaeureamid" RELATED [ChEBI:] synonym: "Formamid" RELATED [ChEBI:] synonym: "formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "formimidic acid" RELATED [ChemIDplus:] synonym: "carbamaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Methanamid" RELATED [ChEBI:] synonym: "FORMAMIDE" EXACT [PDBeChem:] synonym: "Methanamide" RELATED [KEGG COMPOUND:] synonym: "Formamide" EXACT [KEGG COMPOUND:] synonym: "CH3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17184725 "PubMed citation" xref: CiteXplore:21647492 "PubMed citation" xref: CiteXplore:21769603 "PubMed citation" xref: CiteXplore:21215846 "PubMed citation" xref: NIST Chemistry WebBook:75-12-7 "CAS Registry Number" xref: Wikipedia:Formamide "Wikipedia" xref: CiteXplore:11282235 "PubMed citation" xref: CiteXplore:21932847 "PubMed citation" xref: Reaxys:505995 "Reaxys Registry Number" xref: ChEMBL:105693 "ChEMBL COMPOUND" xref: Gmelin:824 "Gmelin Registry Number" xref: Beilstein:505995 "Beilstein Registry Number" xref: CiteXplore:11545392 "PubMed citation" xref: CiteXplore:14750843 "PubMed citation" xref: CiteXplore:12115814 "PubMed citation" xref: CiteXplore:19334838 "PubMed citation" xref: CiteXplore:21647491 "PubMed citation" xref: HMDB:HMDB01536 "HMDB" xref: MetaCyc:FORMAMIDE "MetaCyc" xref: CiteXplore:15082074 "PubMed citation" xref: CiteXplore:21229996 "PubMed citation" xref: CiteXplore:21573300 "PubMed citation" xref: PDBeChem:ARF "PDBeChem" xref: ChemIDplus:75-12-7 "CAS Registry Number" xref: UM-BBD:c0796 "UM-BBD compID" xref: KEGG COMPOUND:C00488 "KEGG COMPOUND" xref: KEGG COMPOUND:75-12-7 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30751 relationship: is_tautomer_of CHEBI:48431 relationship: has_role CHEBI:46787 is_a: CHEBI:64708 is_a: CHEBI:24079 [Term] id: CHEBI:35877 name: 5-formamidopyrimidine def: "A formamidopyrimidine that has formula C5H5N3O." [] synonym: "formamidopyrimidine" RELATED [ChEBI:] synonym: "N-pyrimidin-5-ylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NKKLCOFTJVNYAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:907177 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:24079 is_a: CHEBI:38339 [Term] id: CHEBI:17945 name: N-cyclohexylformamide alt_id: CHEBI:7261 alt_id: CHEBI:12595 alt_id: CHEBI:41747 def: "A formamide that has formula C7H13NO." [] synonym: "N-cyclohexylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "formamidocyclohexane" RELATED [ChemIDplus:] synonym: "N-Cyclohexylformamid" RELATED [ChEBI:] synonym: "N-Zyklohexylformamid" RELATED [ChEBI:] synonym: "N-Cyclohexylformamide" EXACT [KEGG COMPOUND:] synonym: "CYCLOHEXYLFORMAMIDE" RELATED [PDBeChem:] synonym: "C7H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SWGXDLRCJNEEGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2040181 "Beilstein Registry Number" xref: Gmelin:1650668 "Gmelin Registry Number" xref: UM-BBD:c0909 "UM-BBD compID" xref: ChemIDplus:766-93-8 "CAS Registry Number" xref: ChEMBL:171096 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:766-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C11519 "KEGG COMPOUND" xref: KEGG COMPOUND:766-93-8 "CAS Registry Number" xref: PDBeChem:CXF "PDBeChem" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:24079 [Term] id: CHEBI:17741 name: N,N-dimethylformamide alt_id: CHEBI:21454 alt_id: CHEBI:7076 alt_id: CHEBI:12425 alt_id: CHEBI:42077 def: "A formamide that has formula C3H7NO." [] synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylformamide" RELATED [ChemIDplus:] synonym: "N,N-Dimethylformamide" EXACT [KEGG COMPOUND:] synonym: "DMF" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethylmethanamide" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:68-12-2 "CAS Registry Number" xref: CiteXplore:3824392 "PubMed citation" xref: ChEMBL:105404 "ChEMBL COMPOUND" xref: CiteXplore:19608215 "PubMed citation" xref: Reaxys:605365 "Reaxys Registry Number" xref: Wikipedia:Dimethylformamide "Wikipedia" xref: KEGG COMPOUND:68-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C03134 "KEGG COMPOUND" xref: PDBeChem:DMF "PDBeChem" relationship: has_functional_parent CHEBI:16397 relationship: has_role CHEBI:48358 is_a: CHEBI:24079 [Term] id: CHEBI:28219 name: N-furfurylformamide alt_id: CHEBI:21719 alt_id: CHEBI:7284 relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:24129 is_a: CHEBI:24079 [Term] id: CHEBI:43989 name: morpholine-4-carbaldehyde relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:38785 [Term] id: CHEBI:41117 name: N-benzylformamide def: "A formamide that has formula C8H9NO." [] synonym: "N-(phenylmethyl)formamide" RELATED [NIST Chemistry WebBook:] synonym: "benzyl formamide" RELATED [NIST Chemistry WebBook:] synonym: "N-BENZYLFORMAMIDE" EXACT [PDBeChem:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBOGKHTXBPGEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BNF "PDBeChem" xref: NIST Chemistry WebBook:6343-54-0 "CAS Registry Number" xref: ChemIDplus:6343-54-0 "CAS Registry Number" xref: Beilstein:2205749 "Beilstein Registry Number" xref: ChEMBL:170666 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:24079 [Term] id: CHEBI:52902 name: benzylaminocarbonyl group def: "An organyl group of formula -CONHCH2Ph." [] synonym: "-CONHCH2Ph" RELATED [ChEBI:] synonym: "N-benzylformamide group" RELATED [SUBMITTER:] synonym: "C8H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52901 relationship: has_parent_hydride CHEBI:41117 [Term] id: CHEBI:7438 name: N-methylformamide alt_id: CHEBI:105684 def: "A formamide compound having an N-methyl substituent." [] synonym: "NMF" RELATED [KEGG COMPOUND:] synonym: "N-Methylformamide" EXACT [KEGG COMPOUND:] synonym: "HCONHCH3" RELATED [NIST Chemistry WebBook:] synonym: "N-Monomethylformamide" RELATED [NIST Chemistry WebBook:] synonym: "N-methylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylformamide" RELATED [ChemIDplus:] synonym: "Monomethylformamide" RELATED [ChemIDplus:] synonym: "N-Methyl-formamide" RELATED [ChEMBL:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11489 "KEGG COMPOUND" xref: Gmelin:917 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-39-7 "CAS Registry Number" xref: KEGG COMPOUND:123-39-7 "CAS Registry Number" xref: ChemIDplus:123-39-7 "CAS Registry Number" xref: Beilstein:1098352 "Beilstein Registry Number" xref: ChEMBL:3712373 "PubMed citation" is_a: CHEBI:24079 relationship: has_functional_parent CHEBI:16397 [Term] id: CHEBI:22584 name: antimycin A def: "A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison." [] synonym: "Antipiricullin" RELATED [ChemIDplus:] synonym: "Fintrol" RELATED [ChemIDplus:] synonym: "antimycin A1b" RELATED [ChEBI:] synonym: "Virosin" RELATED [ChemIDplus:] synonym: "(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimycin A1" RELATED [KEGG COMPOUND:] synonym: "C28H40N2O9" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cccc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](CCCCCC)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIFFUZWRFRDZJC-SBOOETFBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:642-15-9 "CAS Registry Number" xref: KEGG COMPOUND:642-15-9 "CAS Registry Number" xref: ChemIDplus:1397-94-0 "CAS Registry Number" xref: ChEMBL:453667 "ChEMBL COMPOUND" xref: Beilstein:72665 "Beilstein Registry Number" relationship: has_role CHEBI:22582 relationship: has_role CHEBI:25355 is_a: CHEBI:25000 relationship: has_role CHEBI:24127 is_a: CHEBI:35779 is_a: CHEBI:24079 [Term] id: CHEBI:28904 name: N-formylisoglutamic acid alt_id: CHEBI:24095 alt_id: CHEBI:5155 def: "A 1,5-dicarboxylic acid compound having a 3-formamido substituent." [] synonym: "3-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(CC(O)=O)NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QXAHNKVDGAGBNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:24079 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:55476 name: N-formyl-D-kynurenine def: "A formamide that is the D-enantiomer of N-formylkynurenine." [] synonym: "(2R)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15605 "KEGG COMPOUND" xref: Beilstein:11376784 "Beilstein Registry Number" xref: Reaxys:15806246 "Reaxys Registry Number" is_a: CHEBI:16733 is_a: CHEBI:24079 relationship: is_tautomer_of CHEBI:60051 [Term] id: CHEBI:3090 name: bicalutamide def: "A carboxamide that has formula C18H14F4N2O4S." [] synonym: "Casodex" RELATED BRAND_NAME [DrugBank:] synonym: "bicalutamida" RELATED INN [ChEBI:] synonym: "(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bicalutamidum" RELATED INN [ChEBI:] synonym: "bicalutamide" RELATED INN [ChEBI:] synonym: "C18H14F4N2O4S" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP100172 "Patent" xref: ChEMBL:202911 "ChEMBL COMPOUND" xref: Beilstein:5364666 "Beilstein Registry Number" xref: Wikipedia:Bicalutamide "Wikipedia" xref: KEGG COMPOUND:C08160 "KEGG COMPOUND" xref: ChemIDplus:90357-06-5 "CAS Registry Number" xref: DrugBank:DB01128 "DrugBank" xref: KEGG DRUG:D00961 "KEGG DRUG" xref: Patent:US4636505 "Patent" relationship: has_role CHEBI:35497 relationship: has_role CHEBI:35610 is_a: CHEBI:37622 [Term] id: CHEBI:55474 name: N-acyl-L-homoserine lactone def: "A carboxamide consisting of L-homoserine lactone having an unspecified N-acyl substituent." [] synonym: "AHLs" RELATED [ChEBI:] synonym: "N-AHLs" RELATED [ChEBI:] synonym: "N-AHL" RELATED [ChEBI:] synonym: "N-acyl-S-homoserine lactone" RELATED [ChEBI:] synonym: "AHL" RELATED [ChEBI:] synonym: "N-acyl-S-homoserine lactones" RELATED [ChEBI:] synonym: "N-acyl-L-homoserine lactones" RELATED [ChEBI:] synonym: "(3S)-3-alkanamido-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3R" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10794136 "PubMed citation" xref: KEGG COMPOUND:C18049 "KEGG COMPOUND" xref: CiteXplore:17338438 "PubMed citation" is_a: CHEBI:37622 relationship: has_functional_parent CHEBI:30655 [Term] id: CHEBI:29643 name: N-butyryl-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having butyryl as the acyl substituent." [] synonym: "N-Butyrylhomoserine lactone" RELATED [LIPID MAPS:] synonym: "N-Butyryl-L-homoserine lactone" EXACT [KEGG COMPOUND:] synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFFNZZXXTGXBOG-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8833344 "Beilstein Registry Number" xref: KEGG COMPOUND:C11837 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08030002 "LIPID MAPS instance" is_a: CHEBI:55474 [Term] id: CHEBI:55555 name: N-dodecanoyl-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having dodecanoyl as the acyl substituent." [] synonym: "N-lauroyl-S-homoserine lactone" RELATED [ChEBI:] synonym: "N-lauroyl-L-homoserine lactone" RELATED [ChEBI:] synonym: "C12-HSL" RELATED [ChEBI:] synonym: "N-dodecanoyl-S-homoserine lactone" RELATED [ChEBI:] synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H29NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WILLZMOKUUPJSL-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18245283 "PubMed citation" is_a: CHEBI:55474 [Term] id: CHEBI:44534 name: N-(3-oxododecanoyl)-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent." [] synonym: "N-(3-ketododecanoyl)-L-homoserine lactone" RELATED [ChEBI:] synonym: "3-oxo-C12-AHL" RELATED [ChEBI:] synonym: "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-C12-HSL" RELATED [ChEBI:] synonym: "C16H27NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHSRRHGYXQCRPU-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17400249 "PubMed citation" xref: ChEMBL:104228 "ChEMBL COMPOUND" xref: PDBeChem:OHN "PDBeChem" xref: Reaxys:7485197 "Reaxys Registry Number" is_a: CHEBI:29639 is_a: CHEBI:55474 relationship: is_enantiomer_of CHEBI:56080 [Term] id: CHEBI:63226 name: N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent." [] synonym: "7,9-dioxo-9-{[(3S)-2-oxotetrahydrofuran-3-yl]amino}nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19NO6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO6/c15-9(4-2-1-3-5-12(17)18)8-11(16)14-10-6-7-20-13(10)19/h10H,1-8H2,(H,14,16)(H,17,18)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCDYSQBTCXVLFR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17400249 "PubMed citation" is_a: CHEBI:55474 is_a: CHEBI:35735 [Term] id: CHEBI:63789 name: N-(3-oxohexanoyl)-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having 3-oxohexanoyl as the acyl substituent." [] synonym: "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-ketohexanoyl)-L-homoserine lactone" RELATED [ChEBI:] synonym: "(S)-3-(3-oxohexanamido)-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(S)-3-(3-oxohexanamido)butyrolactone" RELATED [ChEBI:] synonym: "(S)-3-(3-ketohexanamido)butyrolactone" RELATED [ChEBI:] synonym: "N-(beta-ketocaproyl)-L-homoserine lactone" RELATED [ChEBI:] synonym: "N-(3-ketocaproyl)-L-homoserine lactone" RELATED [ChEBI:] synonym: "(S)-3-(3-ketohexanamido)-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "C10H15NO4" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRYOXRMDHALAFL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7479823 "Reaxys Registry Number" xref: ChEMBL:595491 "ChEMBL COMPOUND" is_a: CHEBI:55474 [Term] id: CHEBI:29639 name: N-(3-oxododecanoyl)homoserine lactone def: "A carboxamide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid." [] synonym: "3-oxo-N-(2-oxotetrahydrofuran-3-yl)dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-Oxododecanoyl)homoserine lactone" EXACT [KEGG COMPOUND:] synonym: "3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide" RELATED [ChemIDplus:] synonym: "PA Autoinducer" RELATED [ChemIDplus:] synonym: "N-(3-ketododecanoyl)homoserine lactone" RELATED [ChEBI:] synonym: "Pseudomonas aeruginosa autoinducer" RELATED [ChemIDplus:] synonym: "3-oxo-C12-AHL" RELATED [ChEBI:] synonym: "3-oxo-C12-HSL" RELATED [ChEBI:] synonym: "N-(3-oxododecanoyl)homoserine lactone" EXACT [UniProt:] synonym: "C16H27NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=PHSRRHGYXQCRPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11840 "KEGG COMPOUND" xref: CiteXplore:15060029 "PubMed citation" xref: CiteXplore:21305014 "PubMed citation" xref: CiteXplore:17400249 "PubMed citation" xref: ChEMBL:607680 "ChEMBL COMPOUND" xref: ChemIDplus:152833-54-0 "CAS Registry Number" xref: CiteXplore:18465897 "PubMed citation" xref: CiteXplore:18178738 "PubMed citation" xref: CiteXplore:15328111 "PubMed citation" xref: Reaxys:10100143 "Reaxys Registry Number" xref: CiteXplore:8830697 "PubMed citation" xref: KEGG COMPOUND:152833-54-0 "CAS Registry Number" xref: CiteXplore:12837389 "PubMed citation" xref: CiteXplore:14500500 "PubMed citation" xref: CiteXplore:21190852 "PubMed citation" xref: CiteXplore:16984415 "PubMed citation" xref: CiteXplore:18452426 "PubMed citation" xref: CiteXplore:7878006 "PubMed citation" is_a: CHEBI:37622 relationship: has_functional_parent CHEBI:17289 relationship: has_role CHEBI:26013 [Term] id: CHEBI:56080 name: N-(3-oxododecanoyl)-D-homoserine lactone def: "An N-acyl-D-homoserine lactone having 3-oxododecanoyl as the acyl substituent." [] synonym: "3-oxo-C12-AHL" RELATED [ChEBI:] synonym: "3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-ketododecanoyl)-D-homoserine lactone" RELATED [ChEBI:] synonym: "C16H27NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHSRRHGYXQCRPU-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10372104 "Beilstein Registry Number" xref: ChEMBL:444196 "ChEMBL COMPOUND" is_a: CHEBI:29639 relationship: is_enantiomer_of CHEBI:44534 [Term] id: CHEBI:62240 name: phenazine-1-carboxamide def: "Phenazine substituted at C-1 with a carbamoyl group." [] synonym: "1-Phenazinecarboxamide" RELATED [ChemIDplus:] synonym: "phenazine-1-carboxylic acid amide" RELATED [ChEBI:] synonym: "phenazine-1-carboxamide" EXACT [UniProt:] synonym: "Oxychlororaphine" RELATED [ChemIDplus:] synonym: "phenazine-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carbamoylphenazine" RELATED [ChEBI:] synonym: "Oxychloraphin" RELATED [ChemIDplus:] synonym: "Phenazine-1-carboxyamide" RELATED [ChemIDplus:] synonym: "C13H9N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPZYYKDXZKFBQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:604160 "ChEMBL COMPOUND" xref: ChemIDplus:183762 "Beilstein Registry Number" xref: ChemIDplus:550-89-0 "CAS Registry Number" is_a: CHEBI:37622 is_a: CHEBI:39201 [Term] id: CHEBI:62384 name: DDM-838 def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen." [] synonym: "didehydroxymycobactin-838" RELATED [ChEBI:] synonym: "DDM 838" RELATED [ChEBI:] synonym: "didehydroxymycobactin 838" RELATED [ChEBI:] synonym: "4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-[(2Z)-icos-2-enoyl]lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N5O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC\\C=C/C(=O)NCCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLBSVDZUWJLOCF-GTWSWNCMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15723809 "PubMed citation" xref: CiteXplore:14739458 "PubMed citation" is_a: CHEBI:46812 is_a: CHEBI:33308 is_a: CHEBI:24995 is_a: CHEBI:37622 relationship: has_role CHEBI:59132 [Term] id: CHEBI:27870 name: biocytin alt_id: CHEBI:21872 alt_id: CHEBI:7415 alt_id: CHEBI:21882 def: "A carboxamide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine." [] synonym: "N-biotinyl-L-lysine" RELATED [ChEBI:] synonym: "N(epsilon)-biotinyl-L-lysine" RELATED [ChEBI:] synonym: "N(6)-D-biotinyl-L-lysine" RELATED [ChEBI:] synonym: "(3aS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine" RELATED [RESID:] synonym: "N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-biotinyl-L-lysine" RELATED [ChEBI:] synonym: "epsilon-N-biotinyllysine" RELATED [RESID:] synonym: "biotinyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-N-Biotinyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N6-D-Biotinyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "Biocytin" EXACT [KEGG COMPOUND:] synonym: "C16H28N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2710298 "Patent" xref: CiteXplore:9211279 "PubMed citation" xref: ChemIDplus:576-19-2 "CAS Registry Number" xref: Reaxys:97197 "Reaxys Registry Number" xref: CiteXplore:1384763 "PubMed citation" xref: RESID:AA0117 "RESID" xref: KEGG COMPOUND:C05552 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15956 is_a: CHEBI:38295 is_a: CHEBI:38297 is_a: CHEBI:47857 is_a: CHEBI:15705 is_a: CHEBI:37622 is_a: CHEBI:25095 [Term] id: CHEBI:62685 name: norfentanyl def: "A carboxamide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl." [] synonym: "N-phenyl-N-(piperidin-4-yl)propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phenyl-N-(piperidin-4-yl)propionamide" RELATED [ChEBI:] synonym: "4-(N-propionylanilino)piperidine" RELATED [ChEBI:] synonym: "4-(N'-phenyl-N'-propionyl)aminopiperidine" RELATED [ChEBI:] synonym: "N-phenyl-N-4-piperidinylpropanamide" RELATED [ChEBI:] synonym: "N-phenyl-N-4-piperidinylpropionamide" RELATED [ChEBI:] synonym: "C14H20N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCNCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCBDBWCQQBSRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16302812 "PubMed citation" xref: CiteXplore:20542478 "PubMed citation" xref: CiteXplore:21132842 "PubMed citation" xref: CiteXplore:17329100 "PubMed citation" xref: CiteXplore:16621415 "PubMed citation" xref: CiteXplore:20658494 "PubMed citation" xref: CiteXplore:20097932 "PubMed citation" xref: CiteXplore:17927164 "PubMed citation" xref: CiteXplore:20297612 "PubMed citation" xref: CiteXplore:20462721 "PubMed citation" xref: CiteXplore:19232849 "PubMed citation" xref: CiteXplore:17987285 "PubMed citation" xref: CiteXplore:17988466 "PubMed citation" xref: Reaxys:480031 "Reaxys Registry Number" xref: CiteXplore:21356580 "PubMed citation" xref: CiteXplore:20362485 "PubMed citation" xref: CiteXplore:19746826 "PubMed citation" is_a: CHEBI:13248 is_a: CHEBI:37622 is_a: CHEBI:26151 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:25212 [Term] id: CHEBI:20502 name: 5,10-methylenetetrahydrofolic acid def: "A methylenetetrahydrofolate that has formula C20H23N7O6." [] synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-ABLWVSNPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:292598 "ChEMBL COMPOUND" xref: Beilstein:72305 "Beilstein Registry Number" is_a: CHEBI:25297 relationship: is_conjugate_acid_of CHEBI:12071 is_a: CHEBI:62733 is_a: CHEBI:37622 [Term] id: CHEBI:1989 name: (6R)-5,10-methylenetetrahydrofolic acid def: "A 5,10-methylenetetrahydrofolic acid that has formula C20H23N7O6." [] synonym: "(6R)-5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylene-THF" RELATED [KEGG COMPOUND:] synonym: "5,10-methylenetetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00143 "KEGG COMPOUND" xref: ChemIDplus:3432-99-3 "CAS Registry Number" xref: KEGG COMPOUND:3432-99-3 "CAS Registry Number" xref: Beilstein:5467239 "Beilstein Registry Number" is_a: CHEBI:20502 relationship: is_conjugate_acid_of CHEBI:15636 [Term] id: CHEBI:15638 name: (6R)-5,10-methenyltetrahydrofolic acid alt_id: CHEBI:12069 alt_id: CHEBI:1987 alt_id: CHEBI:12068 def: "The 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid." [] synonym: "(6R)-5,10-CH(+)-H4folate" RELATED [JCBN:] synonym: "5,10-methenyltetrahydropteroylglutamate" RELATED [ChemIDplus:] synonym: "Anhydroleucovorin" RELATED [ChemIDplus:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-Methenyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "C20H22N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:6184059 "Beilstein Registry Number" xref: ChemIDplus:7444-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00445 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1989 relationship: is_conjugate_acid_of CHEBI:57455 is_a: CHEBI:25297 [Term] id: CHEBI:39082 name: linkable staurosporine analogue def: "An analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group." [] synonym: "1-amino-N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-2,5,8,11-tetraoxatetradecan-14-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H43N5O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTWUHUOPQPMWEM-KTDPSVJKSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15738 is_a: CHEBI:51915 is_a: CHEBI:38165 is_a: CHEBI:37622 [Term] id: CHEBI:62940 name: JH-02215 alt_id: CHEBI:47506 def: "A carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide." [] synonym: "4-[(1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl N(6)-hexadecanoyl-N(6)-hydroxy-N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER" RELATED [PDBeChem:] synonym: "C59H87N5O10Si" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H87N5O10Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-53(67)63(71)41-30-28-38-50(61-57(70)59(6)44-72-54(62-59)48-36-26-27-39-51(48)65)56(69)73-45(2)43-52(66)60-49-37-29-31-42-64(55(49)68)74-75(58(3,4)5,46-32-21-19-22-33-46)47-34-23-20-24-35-47/h19-24,26-27,32-36,39,45,49-50,65,71H,7-18,25,28-31,37-38,40-44H2,1-6H3,(H,60,66)(H,61,70)" RELATED InChI [ChEBI:] synonym: "InChIKey=WYBPZAANEVFNDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15723809 "PubMed citation" xref: PDBeChem:JH0 "PDBeChem" is_a: CHEBI:46812 is_a: CHEBI:37622 is_a: CHEBI:33308 is_a: CHEBI:24995 [Term] id: CHEBI:63027 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CONH2 def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:] synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41NO17S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41NO17S/c24-11(28)1-3-42-4-2-36-21-17(34)14(31)19(9(6-26)38-21)41-23-18(35)15(32)20(10(7-27)39-23)40-22-16(33)13(30)12(29)8(5-25)37-22/h8-10,12-23,25-27,29-35H,1-7H2,(H2,24,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHHYUHQLAAECGW-FNLMEIKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:22327 is_a: CHEBI:37622 [Term] id: CHEBI:63028 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-O(CH2)2S(CH2)2CONH2 def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." [] synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:] synonym: "C25H44N2O17S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44N2O17S/c1-9(31)27-14-16(34)21(11(7-29)41-23(14)39-3-5-45-4-2-13(26)32)43-25-20(38)18(36)22(12(8-30)42-25)44-24-19(37)17(35)15(33)10(6-28)40-24/h10-12,14-25,28-30,33-38H,2-8H2,1H3,(H2,26,32)(H,27,31)/t10-,11-,12-,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USHBNJSLANNOBK-CKVXODSBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:22327 is_a: CHEBI:37622 is_a: CHEBI:24400 [Term] id: CHEBI:63029 name: alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CONH2 def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:] synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H31NO12S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31NO12S/c18-9(21)1-3-31-4-2-27-16-14(26)12(24)15(8(6-20)29-16)30-17-13(25)11(23)10(22)7(5-19)28-17/h7-8,10-17,19-20,22-26H,1-6H2,(H2,18,21)/t7-,8-,10+,11+,12-,13-,14-,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPARFLZUCYCTEP-VUSVBOCRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:22327 is_a: CHEBI:37622 is_a: CHEBI:24400 [Term] id: CHEBI:63079 name: 7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." [] synonym: "7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N4O11" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N4O11/c25-19(3-1-2-8-27-24(31)21-4-5-23(39-21)28(32)33)20(29)6-9-34-11-13-36-15-17-38-18-16-37-14-12-35-10-7-22(26)30/h4-5,19H,1-3,6-18,25H2,(H2,26,30)(H,27,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHWHOKEECTUHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:46774 [Term] id: CHEBI:63087 name: N-purin-6-oylglycine def: "A purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond." [] synonym: "N-(9H-purin-6-ylcarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-purin-6-oyl-glycine" RELATED [ChEBI:] synonym: "C8H7N5O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N5O3/c14-4(15)1-9-8(16)6-5-7(12-2-10-5)13-3-11-6/h2-3H,1H2,(H,9,16)(H,14,15)(H,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=UXOCROPPGNRDIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" is_a: CHEBI:26401 relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:37622 [Term] id: CHEBI:63088 name: purine-6-caboxamide def: "Purine bearing a carboxamido substituent at position 6." [] synonym: "Purin-6-carboxamid" RELATED [ChEBI:] synonym: "6-carboxamidopurine" RELATED [ChEBI:] synonym: "9H-purine-6-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Purin-6-carbonsaeureamid" RELATED [ChEBI:] synonym: "purine-6-carboxamide" RELATED [ChEBI:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N5O/c7-5(12)3-4-6(10-1-8-3)11-2-9-4/h1-2H,(H2,7,12)(H,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DDSCCYSKFCZQMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" xref: Reaxys:517129 "Reaxys Registry Number" is_a: CHEBI:26401 is_a: CHEBI:37622 [Term] id: CHEBI:63095 name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." [] synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(1H-indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52N6O12" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H52N6O12/c37-35(45)30(9-3-4-14-39-36(46)31-11-12-34(54-31)42(47)48)41-33(44)13-16-49-18-20-51-22-24-53-25-23-52-21-19-50-17-15-38-32(43)10-5-6-27-26-40-29-8-2-1-7-28(27)29/h1-2,7-8,11-12,26,30,40H,3-6,9-10,13-25H2,(H2,37,45)(H,38,43)(H,39,46)(H,41,44)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFAZZQREFHAALG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:46774 is_a: CHEBI:24828 [Term] id: CHEBI:63096 name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." [] synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(1H-indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H56N6O13" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFQNEJIPKKLOCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 [Term] id: CHEBI:63097 name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." [] synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(1H-indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H64N6O15" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N6O15/c43-41(51)36(9-3-4-14-45-42(52)37-11-12-40(63-37)48(53)54)47-39(50)13-16-55-18-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-56-17-15-44-38(49)10-5-6-33-32-46-35-8-2-1-7-34(33)35/h1-2,7-8,11-12,32,36,46H,3-6,9-10,13-31H2,(H2,43,51)(H,44,49)(H,45,52)(H,47,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=XGTAUMORDDXRPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 [Term] id: CHEBI:63098 name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide def: "A polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other." [] synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(1H-indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H128N6O31" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H128N6O31/c75-73(83)68(9-3-4-14-77-74(84)69-11-12-72(111-69)80(85)86)79-71(82)13-16-87-18-20-89-22-24-91-26-28-93-30-32-95-34-36-97-38-40-99-42-44-101-46-48-103-50-52-105-54-56-107-58-60-109-62-63-110-61-59-108-57-55-106-53-51-104-49-47-102-45-43-100-41-39-98-37-35-96-33-31-94-29-27-92-25-23-90-21-19-88-17-15-76-70(81)10-5-6-65-64-78-67-8-2-1-7-66(65)67/h1-2,7-8,11-12,64,68,78H,3-6,9-10,13-63H2,(H2,75,83)(H,76,81)(H,77,84)(H,79,82)" RELATED InChI [ChEBI:] synonym: "InChIKey=PSAYQUYDLXHOFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 [Term] id: CHEBI:63101 name: N(2)-\{3-[2-(2-\{[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2." [] synonym: "N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H62N8O13" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H62N8O13/c44-41(55)35(9-3-4-17-46-43(57)36-11-12-40(64-36)51(58)59)49-38(53)15-22-60-26-28-63-25-19-47-42(56)31-13-20-50(21-14-31)39(54)16-23-61-27-29-62-24-18-45-37(52)10-5-6-32-30-48-34-8-2-1-7-33(32)34/h1-2,7-8,11-12,30-31,35,48H,3-6,9-10,13-29H2,(H2,44,55)(H,45,52)(H,46,57)(H,47,56)(H,49,53)" RELATED InChI [ChEBI:] synonym: "InChIKey=RAPOYLAEZCJMHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21944756 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:24828 is_a: CHEBI:46774 [Term] id: CHEBI:63179 name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide def: "A carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." [] synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N3O4" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O4/c1-4-5-8-15-13(18)10(2)16-14(19)12(17-20-3)11-7-6-9-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTALFIVWVFDFO-JCROAMGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:24129 [Term] id: CHEBI:63181 name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide def: "A carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." [] synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N3O5" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O5/c1-3-4-7-15-13(19)10(9-18)16-14(20)12(17-21-2)11-6-5-8-22-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,15,19)(H,16,20)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQHZXCRTEWFUID-JCROAMGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:36816 is_a: CHEBI:26649 [Term] id: CHEBI:63182 name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide def: "A carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." [] synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O4S/c1-3-4-7-15-13(18)10(9-22)16-14(19)12(17-20-2)11-6-5-8-21-11/h5-6,8,10,22H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFRJVFUDDQWHC-JCROAMGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:24129 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:23509 [Term] id: CHEBI:63183 name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide def: "A carboxamide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." [] synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3-methoxy-O-methylserinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N3O6" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1ccco1)C(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N3O6/c1-5-6-9-17-14(20)13(16(22-2)23-3)18-15(21)12(19-24-4)11-8-7-10-25-11/h7-8,10,13,16H,5-6,9H2,1-4H3,(H,17,20)(H,18,21)/b19-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=DUJZNFPVOQAFNP-UNOMPAQXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:24129 is_a: CHEBI:36816 is_a: CHEBI:59769 [Term] id: CHEBI:63185 name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide def: "A carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." [] synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21N5O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N5O3S/c1-4-5-6-15-11(19)8(2)16-12(20)10(18-21-3)9-7-22-13(14)17-9/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCGNSKUNCUPQI-XFOUOXGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:38418 [Term] id: CHEBI:63186 name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide def: "A carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." [] synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21N5O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N5O4S/c1-3-4-5-15-11(20)8(6-19)16-12(21)10(18-22-2)9-7-23-13(14)17-9/h7-8,19H,3-6H2,1-2H3,(H2,14,17)(H,15,20)(H,16,21)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNKSDYJSNHOZAK-XFOUOXGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:38418 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:26649 [Term] id: CHEBI:63187 name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide def: "A carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." [] synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21N5O3S2" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N5O3S2/c1-3-4-5-15-11(19)8(6-22)16-12(20)10(18-21-2)9-7-23-13(14)17-9/h7-8,22H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVNUXJHJIYGQH-XFOUOXGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:38418 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:23509 [Term] id: CHEBI:63188 name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3,3-dimethoxyalaninamide def: "A carboxamide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." [] synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3-methoxy-O-methylserinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N5O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1csc(N)n1)C(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O5S/c1-5-6-7-17-12(21)11(14(23-2)24-3)19-13(22)10(20-25-4)9-8-26-15(16)18-9/h8,11,14H,5-7H2,1-4H3,(H2,16,18)(H,17,21)(H,19,22)/b20-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=MVDVILFCLHGAFU-JMIUGGIZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:59769 is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:36816 is_a: CHEBI:38418 [Term] id: CHEBI:63189 name: N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide def: "An alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid." [] synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O2S/c1-3-4-7-14-13(17)10(2)15-12(16)9-11-6-5-8-18-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTZPXFIXSMUDDR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:26961 [Term] id: CHEBI:63192 name: N-butyl-N(2)-(2-thienylacetyl)-L-serinamide def: "A serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid." [] synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O3S/c1-2-3-6-14-13(18)11(9-16)15-12(17)8-10-5-4-7-19-10/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,14,18)(H,15,17)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLRIMNPYOFCMIQ-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:26961 is_a: CHEBI:26649 [Term] id: CHEBI:63193 name: N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide def: "A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid." [] synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N2O2S2" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCJJVIZHAMRYQK-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:26961 is_a: CHEBI:23509 [Term] id: CHEBI:63204 name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide def: "An alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid." [] synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O3/c1-3-4-10-16-14(19)11(2)17-15(20)13(18)12-8-6-5-7-9-12/h5-9,11,13,18H,3-4,10H2,1-2H3,(H,16,19)(H,17,20)/t11-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHDVSIACPXMDBI-WCQYABFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:22278 is_a: CHEBI:37622 is_a: CHEBI:35681 [Term] id: CHEBI:63206 name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-serinamide def: "A serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid." [] synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-serinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O4/c1-2-3-9-16-14(20)12(10-18)17-15(21)13(19)11-7-5-4-6-8-11/h4-8,12-13,18-19H,2-3,9-10H2,1H3,(H,16,20)(H,17,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCWCQCKFHVRGRW-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:26649 is_a: CHEBI:37622 is_a: CHEBI:35681 [Term] id: CHEBI:63210 name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide def: "A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid." [] synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O3S/c1-2-3-9-16-14(19)12(10-21)17-15(20)13(18)11-7-5-4-6-8-11/h4-8,12-13,18,21H,2-3,9-10H2,1H3,(H,16,19)(H,17,20)/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJBXCBQFSOFDV-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21425867 "PubMed citation" is_a: CHEBI:37622 is_a: CHEBI:35681 is_a: CHEBI:23509 [Term] id: CHEBI:46238 name: U100313 def: "A pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration)." [] synonym: "tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate" RELATED [IUPAC:] synonym: "tert-butyl [3-({3-[(S)-cycloprop-2-en-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N2O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C1C=C1)(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)cc(oc1=O)[C@H](CC)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORLDLMDGJZAFM-MNNSJKJDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9184138 "PubMed citation" xref: PDBeChem:U02 "PDBeChem" is_a: CHEBI:51455 is_a: CHEBI:37963 is_a: CHEBI:23003 is_a: CHEBI:37622 relationship: has_role CHEBI:35660 [Term] id: CHEBI:63453 name: AZD4547 def: "A carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR)." [] synonym: "AZD-4547" RELATED [ChEBI:] synonym: "N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-(cis-3,5-dimethylpiperazin-1-yl)benzamide" RELATED [ChEBI:] synonym: "C26H33N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQMAABPASPXMW-HDICACEKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26410 is_a: CHEBI:46848 is_a: CHEBI:37622 relationship: has_role CHEBI:63457 [Term] id: CHEBI:63452 name: midostaurin def: "An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine." [] synonym: "PKC 412" RELATED [ChemIDplus:] synonym: "benzoylstaurosporine" RELATED [ChemIDplus:] synonym: "N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-N-benzoylstaurosporine" RELATED [ChemIDplus:] synonym: "CGP-41251" RELATED [ChemIDplus:] synonym: "PKC412" RELATED [ChemIDplus:] synonym: "midostaurin" RELATED INN [ChemIDplus:] synonym: "CGP 41251" RELATED [ChemIDplus:] synonym: "C35H30N4O4" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMGQWWVMWDBQGC-IIFHNQTCSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Midostaurin "Wikipedia" xref: Reaxys:7345336 "Reaxys Registry Number" xref: ChEMBL:708601 "ChEMBL COMPOUND" xref: CiteXplore:20980353 "PubMed citation" xref: KEGG DRUG:D05029 "KEGG DRUG" xref: ChemIDplus:120685-11-2 "CAS Registry Number" is_a: CHEBI:51915 is_a: CHEBI:38165 relationship: has_role CHEBI:37700 relationship: has_functional_parent CHEBI:15738 is_a: CHEBI:37622 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63450 name: masitinib def: "A carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor." [] synonym: "AB1010" RELATED [ChemIDplus:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AB 1010" RELATED [ChemIDplus:] synonym: "AB-1010" RELATED [ChemIDplus:] synonym: "masitinib" RELATED INN [ChemIDplus:] synonym: "C28H30N6OS" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJEOLQLKVOPQFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21034327 "PubMed citation" xref: CiteXplore:20211560 "PubMed citation" xref: ChemIDplus:790299-79-5 "CAS Registry Number" xref: CiteXplore:20033487 "PubMed citation" xref: CiteXplore:21504563 "PubMed citation" xref: CiteXplore:19789626 "PubMed citation" xref: CiteXplore:19549290 "PubMed citation" xref: CiteXplore:21333567 "PubMed citation" xref: CiteXplore:21668810 "PubMed citation" xref: Reaxys:12083382 "Reaxys Registry Number" is_a: CHEBI:46845 is_a: CHEBI:37622 is_a: CHEBI:38418 is_a: CHEBI:26421 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35842 [Term] id: CHEBI:63580 name: ribavirin alt_id: CHEBI:8840 def: "A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. An inhibitor of HCV polymerase." [] synonym: "ribavirin" RELATED INN [KEGG DRUG:] synonym: "ribavirina" RELATED INN [DrugBank:] synonym: "1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide" RELATED [ChemIDplus:] synonym: "ribavirine" RELATED INN [DrugBank:] synonym: "RBV" RELATED [DrugBank:] synonym: "1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide" RELATED [ChemIDplus:] synonym: "ribavirinum" RELATED INN [DrugBank:] synonym: "1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N4O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWUCXVSUMQZMFG-AFCXAGJDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:36791-04-5 "CAS Registry Number" xref: ChemIDplus:36791-04-5 "CAS Registry Number" xref: CiteXplore:22212568 "PubMed citation" xref: CiteXplore:22212566 "PubMed citation" xref: CiteXplore:22156853 "PubMed citation" xref: CiteXplore:22052088 "PubMed citation" xref: CiteXplore:21827730 "PubMed citation" xref: CiteXplore:22239511 "PubMed citation" xref: CiteXplore:22239498 "PubMed citation" xref: Wikipedia:Ribavirin "Wikipedia" xref: CiteXplore:22212576 "PubMed citation" xref: CiteXplore:22158703 "PubMed citation" xref: ChEMBL:585738 "ChEMBL COMPOUND" xref: ChemIDplus:892462 "Beilstein Registry Number" xref: CiteXplore:22212572 "PubMed citation" xref: DrugBank:DB00811 "DrugBank" xref: KEGG DRUG:D00423 "KEGG DRUG" xref: Reaxys:892462 "Reaxys Registry Number" xref: CiteXplore:22212579 "PubMed citation" xref: CiteXplore:22052220 "PubMed citation" xref: CiteXplore:22212569 "PubMed citation" xref: CiteXplore:22220723 "PubMed citation" is_a: CHEBI:63594 is_a: CHEBI:37622 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:59897 [Term] id: CHEBI:63608 name: maraviroc def: "A carboxamide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the amino group of (1R)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. Prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells." [] synonym: "maraviroc" RELATED INN [KEGG DRUG:] synonym: "4,4-difluoro-N-{(1R)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H41F2N5O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSNHKUDZZFZSJB-XDZVQPMWSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Maraviroc "Wikipedia" xref: ChemIDplus:376348-65-1 "CAS Registry Number" xref: KEGG DRUG:D06670 "KEGG DRUG" xref: CiteXplore:22247337 "PubMed citation" xref: CiteXplore:21595497 "PubMed citation" xref: DrugBank:DB04835 "DrugBank" xref: Reaxys:10131963 "Reaxys Registry Number" xref: KEGG DRUG:376348-65-1 "CAS Registry Number" xref: CiteXplore:21134404 "PubMed citation" xref: CiteXplore:22118500 "PubMed citation" xref: CiteXplore:22017448 "PubMed citation" xref: CiteXplore:22236118 "PubMed citation" xref: CiteXplore:22090117 "PubMed citation" xref: CiteXplore:22064539 "PubMed citation" xref: CiteXplore:21383098 "PubMed citation" xref: CiteXplore:21505306 "PubMed citation" xref: CiteXplore:21987241 "PubMed citation" xref: CiteXplore:22174038 "PubMed citation" xref: CiteXplore:21393136 "PubMed citation" xref: CiteXplore:22034870 "PubMed citation" xref: CiteXplore:21692669 "PubMed citation" is_a: CHEBI:38295 is_a: CHEBI:38597 is_a: CHEBI:37143 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:63673 is_a: CHEBI:37622 [Term] id: CHEBI:63937 name: cyclazosin def: "A carboxamide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine." [] synonym: "cis-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)decahydroquinoxaline" RELATED [ChemIDplus:] synonym: "[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](2-furyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27N5O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRXTUGRUXGBPX-DLBZAZTESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15598431 "PubMed citation" xref: CiteXplore:9871765 "PubMed citation" xref: CiteXplore:8666020 "PubMed citation" xref: CiteXplore:16213480 "PubMed citation" xref: CiteXplore:17276073 "PubMed citation" xref: CiteXplore:8917649 "PubMed citation" xref: ChEMBL:133695 "ChEMBL COMPOUND" xref: Reaxys:8020551 "Reaxys Registry Number" xref: CiteXplore:18037913 "PubMed citation" xref: CiteXplore:9851544 "PubMed citation" xref: CiteXplore:11036156 "PubMed citation" xref: CiteXplore:18702011 "PubMed citation" xref: CiteXplore:14634588 "PubMed citation" xref: ChemIDplus:139953-73-4 "CAS Registry Number" xref: CiteXplore:11294762 "PubMed citation" is_a: CHEBI:38530 relationship: has_role CHEBI:53121 is_a: CHEBI:24129 is_a: CHEBI:35618 is_a: CHEBI:37622 is_a: CHEBI:38771 [Term] id: CHEBI:64043 name: desmethyl loperamide def: "A carboxamide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid." [] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-desmethyl loperamide" RELATED [ChEBI:] synonym: "monodesmethyl loperamide" RELATED [ChEBI:] synonym: "C28H31ClN2O2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMOPTLXEYOVARP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21958857 "PubMed citation" xref: ChEMBL:570836 "ChEMBL COMPOUND" xref: Patent:US2009274624 "Patent" xref: CiteXplore:21262843 "PubMed citation" xref: CiteXplore:18783208 "PubMed citation" xref: CiteXplore:20346873 "PubMed citation" xref: Reaxys:1517638 "Reaxys Registry Number" xref: CiteXplore:19091890 "PubMed citation" xref: CiteXplore:20645912 "PubMed citation" xref: CiteXplore:20212014 "PubMed citation" xref: CiteXplore:20237038 "PubMed citation" xref: CiteXplore:19372478 "PubMed citation" xref: CiteXplore:7109845 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:36683 is_a: CHEBI:26878 is_a: CHEBI:37622 relationship: has_role CHEBI:49103 [Term] id: CHEBI:64069 name: SB 224289 def: "A carboxamide obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo." [] synonym: "SB224289" RELATED [ChEBI:] synonym: "(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H32N4O3" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATQMRMGXINTJHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19144744 "PubMed citation" xref: CiteXplore:19604677 "PubMed citation" xref: ChEMBL:126118 "ChEMBL COMPOUND" xref: Reaxys:180083-23-2 "CAS Registry Number" xref: Patent:US5972951 "Patent" xref: CiteXplore:21212522 "PubMed citation" xref: CiteXplore:18190518 "PubMed citation" xref: CiteXplore:21473863 "PubMed citation" xref: CiteXplore:21653728 "PubMed citation" xref: CiteXplore:20412834 "PubMed citation" xref: CiteXplore:20385119 "PubMed citation" is_a: CHEBI:38163 is_a: CHEBI:35624 is_a: CHEBI:46809 is_a: CHEBI:37622 relationship: has_role CHEBI:48279 relationship: is_conjugate_base_of CHEBI:64071 [Term] id: CHEBI:64114 name: GR 127935 def: "A carboxamide obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration." [] synonym: "GR-127935" RELATED [ChemIDplus:] synonym: "GR127935" RELATED [ChemIDplus:] synonym: "2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide" RELATED [ChemIDplus:] synonym: "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H31N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=YDBCEBYHYKAFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18952090 "PubMed citation" xref: CiteXplore:20422941 "PubMed citation" xref: CiteXplore:19945477 "PubMed citation" xref: Patent:US5340810 "Patent" xref: CiteXplore:19356724 "PubMed citation" xref: CiteXplore:20171242 "PubMed citation" xref: CiteXplore:19135047 "PubMed citation" xref: Patent:EP760665 "Patent" xref: ChEMBL:116396 "ChEMBL COMPOUND" xref: Reaxys:7061533 "Reaxys Registry Number" xref: ChemIDplus:148672-13-3 "CAS Registry Number" xref: CiteXplore:21868165 "PubMed citation" xref: CiteXplore:20152720 "PubMed citation" xref: CiteXplore:21262272 "PubMed citation" xref: CiteXplore:21653728 "PubMed citation" xref: CiteXplore:21473863 "PubMed citation" xref: CiteXplore:20385119 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:46809 is_a: CHEBI:37622 relationship: is_conjugate_base_of CHEBI:64113 [Term] id: CHEBI:32168 name: sulpiride def: "A carboxamide obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine." [] synonym: "sulpiride" RELATED INN [KEGG DRUG:] synonym: "(+-)-sulpiride" RELATED [NIST Chemistry WebBook:] synonym: "Sulpirid" RELATED [DrugBank:] synonym: "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulpirida" RELATED INN [DrugBank:] synonym: "sulpiridum" RELATED INN [DrugBank:] synonym: "Sulpyrid" RELATED [DrugBank:] synonym: "N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide" RELATED [ChemIDplus:] synonym: "5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide" RELATED [ChemIDplus:] synonym: "N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide" RELATED [ChemIDplus:] synonym: "C15H23N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=BGRJTUBHPOOWDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01226 "KEGG DRUG" xref: CiteXplore:20599913 "PubMed citation" xref: CiteXplore:20538381 "PubMed citation" xref: CiteXplore:18985321 "PubMed citation" xref: CiteXplore:17912501 "PubMed citation" xref: CiteXplore:19546258 "PubMed citation" xref: CiteXplore:16327907 "PubMed citation" xref: CiteXplore:17942035 "PubMed citation" xref: CiteXplore:19370694 "PubMed citation" xref: ChemIDplus:15676-16-1 "CAS Registry Number" xref: Wikipedia:Sulpiride "Wikipedia" xref: CiteXplore:19941957 "PubMed citation" xref: CiteXplore:20304506 "PubMed citation" xref: NIST Chemistry WebBook:15676-16-1 "CAS Registry Number" xref: ChEMBL:101333 "ChEMBL COMPOUND" xref: KEGG DRUG:15676-16-1 "CAS Registry Number" xref: CiteXplore:18757738 "PubMed citation" xref: CiteXplore:19864199 "PubMed citation" xref: CiteXplore:20305607 "PubMed citation" xref: CiteXplore:16924461 "PubMed citation" xref: CiteXplore:20875676 "PubMed citation" xref: Patent:DE2903891 "Patent" xref: CiteXplore:19672580 "PubMed citation" xref: CiteXplore:20091661 "PubMed citation" xref: CiteXplore:20177884 "PubMed citation" xref: DrugBank:DB00391 "DrugBank" xref: Reaxys:494008 "Reaxys Registry Number" xref: Patent:US3342826 "Patent" xref: CiteXplore:20061345 "PubMed citation" is_a: CHEBI:46775 is_a: CHEBI:37622 is_a: CHEBI:35358 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 [Term] id: CHEBI:64119 name: (S)-(-)-sulpiride def: "An optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively)." [] synonym: "(S)-(-)-N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide" RELATED [ChemIDplus:] synonym: "(-)-sulpiride" RELATED [ChEBI:] synonym: "S-(-)-N-(1-Ethyl-2-pyrrolidinomethyl)-2-methoxy-5-sulfamoylebenzamide" RELATED [ChemIDplus:] synonym: "levosulpiride" RELATED INN [KEGG DRUG:] synonym: "(S)-(-)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide" RELATED [ChEBI:] synonym: "(S)-sulpiride" RELATED [ChEBI:] synonym: "levosulpiridum" RELATED INN [DrugBank:] synonym: "levosulpirida" RELATED INN [DrugBank:] synonym: "(-)-N-(((S)-1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide" RELATED [ChemIDplus:] synonym: "N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGRJTUBHPOOWDU-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3563418 "Reaxys Registry Number" xref: CiteXplore:20438811 "PubMed citation" xref: CiteXplore:18186115 "PubMed citation" xref: CiteXplore:20850200 "PubMed citation" xref: Patent:US2011052700 "Patent" xref: CiteXplore:19452563 "PubMed citation" xref: Wikipedia:Levosulpiride "Wikipedia" xref: CiteXplore:21615988 "PubMed citation" xref: CiteXplore:19165957 "PubMed citation" xref: CiteXplore:19795476 "PubMed citation" xref: ChemIDplus:23672-07-3 "CAS Registry Number" xref: CiteXplore:21223496 "PubMed citation" xref: CiteXplore:20656570 "PubMed citation" xref: CiteXplore:19488984 "PubMed citation" xref: ChEMBL:104671 "ChEMBL COMPOUND" xref: KEGG DRUG:D07312 "KEGG DRUG" xref: Patent:KR20110090142 "Patent" xref: DrugBank:DB00391 "DrugBank" is_a: CHEBI:32168 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35476 relationship: is_enantiomer_of CHEBI:64122 [Term] id: CHEBI:64122 name: (R)-(+)-sulpiride def: "An optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride." [] synonym: "(+)-sulpiride" RELATED [ChEBI:] synonym: "(R)-(-)-N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-sulfamoyl-o-anisamide" RELATED [ChEBI:] synonym: "(R)-sulpiride" RELATED [ChEBI:] synonym: "(R)-(+)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide" RELATED [ChEBI:] synonym: "C15H23N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGRJTUBHPOOWDU-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:428296 "ChEMBL COMPOUND" xref: Reaxys:4298776 "Reaxys Registry Number" xref: ChemIDplus:23756-79-8 "CAS Registry Number" is_a: CHEBI:32168 relationship: is_enantiomer_of CHEBI:64119 [Term] id: CHEBI:64191 name: nafadotride def: "A carboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration." [] synonym: "N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-nafadotride" RELATED [ChEBI:] synonym: "nafadotride" EXACT [ChEBI:] synonym: "C22H27N3O2" RELATED FORMULA [ChEBI:] synonym: "CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDZASIQMRGPBCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8531087 "PubMed citation" xref: ChemIDplus:149649-22-9 "CAS Registry Number" xref: CiteXplore:9252981 "PubMed citation" xref: Wikipedia:Nafadotride "Wikipedia" xref: ChEMBL:134432 "ChEMBL COMPOUND" xref: Reaxys:8356954 "Reaxys Registry Number" is_a: CHEBI:37622 is_a: CHEBI:50996 is_a: CHEBI:18379 relationship: has_role CHEBI:48561 [Term] id: CHEBI:64632 name: indoleacetic acid amide conjugate def: "A conjugate of indole-3-acetic acid with amino acids or polypeptides via an amide bond." [] synonym: "IAA amide conjugate" RELATED [SUBMITTER:] synonym: "indole-3-acetic acid amide conjugate" RELATED [SUBMITTER:] synonym: "indole-3-acetamide" RELATED [ChEBI:] is_a: CHEBI:64631 is_a: CHEBI:37622 [Term] id: CHEBI:21484 name: N-(indole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:64632 [Term] id: CHEBI:23935 name: epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 is_a: CHEBI:64632 [Term] id: CHEBI:22427 name: alpha-N-acetyl-epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 is_a: CHEBI:64632 [Term] id: CHEBI:22475 name: amino acid amide is_a: CHEBI:25359 is_a: CHEBI:37622 [Term] id: CHEBI:21262 name: L-cysteine amide is_a: CHEBI:23509 is_a: CHEBI:22475 [Term] id: CHEBI:21217 name: L-alanine amide is_a: CHEBI:22278 is_a: CHEBI:22475 [Term] id: CHEBI:42843 name: glycinamide alt_id: CHEBI:24369 alt_id: CHEBI:42837 def: "An amino acid amide that has formula C2H6N2O." [] synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycinamid" RELATED [ChEBI:] synonym: "glycine amide" RELATED [ChemIDplus:] synonym: "glycinamide" EXACT [PDBeChem:] synonym: "AMINOMETHYLAMIDE" RELATED [PDBeChem:] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=BEBCJVAWIBVWNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635783 "Beilstein Registry Number" xref: ChEMBL:242693 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:598-41-4 "CAS Registry Number" xref: ChemIDplus:598-41-4 "CAS Registry Number" xref: PDBeChem:GM1 "PDBeChem" is_a: CHEBI:22475 is_a: CHEBI:24373 [Term] id: CHEBI:6456 name: lidocaine def: "The amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline." [] synonym: "alpha-diethylamino-2,6-dimethylacetanilide" RELATED [NIST Chemistry WebBook:] synonym: "2-(Diethylamino)-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "Lidoderm" RELATED BRAND_NAME [DrugBank:] synonym: "Lidocaine" EXACT [KEGG DRUG:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide" RELATED [ChemIDplus:] synonym: "C14H22N2O" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2441498 "Patent" xref: Patent:GB706409 "Patent" xref: Patent:GB758224 "Patent" xref: CiteXplore:11431418 "PubMed citation" xref: KEGG DRUG:D00358 "KEGG DRUG" xref: ChemIDplus:137-58-6 "CAS Registry Number" xref: NIST Chemistry WebBook:137-58-6 "CAS Registry Number" xref: DrugBank:DB00281 "DrugBank" xref: Wikipedia:Lidocaine "Wikipedia" xref: Beilstein:2215784 "Beilstein Registry Number" xref: ChEMBL:106723 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:42843 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:38070 is_a: CHEBI:29347 [Term] id: CHEBI:6933 name: midodrine def: "An amino acid amide that has formula C12H18N2O4." [] synonym: "2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide" RELATED [ChemIDplus:] synonym: "midodrine" RELATED INN [ChemIDplus:] synonym: "1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol" RELATED [ChemIDplus:] synonym: "midodrina" RELATED INN [WHO MedNet:] synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "midodrinum" RELATED INN [WHO MedNet:] synonym: "DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid" RELATED [ChemIDplus:] synonym: "midodrine" RELATED INN [WHO MedNet:] synonym: "C12H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTKSEFOSCHHMPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2384653 "Beilstein Registry Number" xref: ChemIDplus:42794-76-3 "CAS Registry Number" xref: DrugBank:DB00211 "DrugBank" xref: Patent:GB1003659 "Patent" xref: ChEMBL:775163 "ChEMBL COMPOUND" xref: Patent:US3340298 "Patent" xref: KEGG COMPOUND:C07890 "KEGG COMPOUND" is_a: CHEBI:35681 is_a: CHEBI:22475 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35569 relationship: has_functional_parent CHEBI:42843 [Term] id: CHEBI:58991 name: 2-(p-hydroxyphenyl)glycinamide def: "The amino acid amide that is the amide of 2-(p-hydroxyphenyl)glycine." [] synonym: "2-Amino-2-(p-hydroxyphenyl)acetamide" RELATED [ChEBI:] synonym: "2-amino-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "(p-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "C8H10N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(C(N)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O2/c9-7(8(10)12)5-1-3-6(11)4-2-5/h1-4,7,11H,9H2,(H2,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WQFROZWIRZWMFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:972472 "Reaxys Registry Number" xref: ChemIDplus:700-63-0 "CAS Registry Number" is_a: CHEBI:22475 relationship: has_functional_parent CHEBI:42843 [Term] id: CHEBI:58990 name: (p-hydroxyphenyl)glycinamido group def: "A substituent group formed from the amide of 2-(p-hydroxyphenyl)glycine. It constitutes the side chain of amoxicillin (but without specification of stereochemistry)." [] synonym: "2-amino-2-(4-hydroxyphenyl)acetamido" EXACT IUPAC_NAME [IUPAC:] synonym: "PHPG" RELATED [ChEBI:] synonym: "C8H9N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:7589115 "PubMed citation" is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:58991 relationship: has_functional_parent CHEBI:42843 [Term] id: CHEBI:21236 name: L-arginine amide is_a: CHEBI:22475 is_a: CHEBI:22617 [Term] id: CHEBI:21243 name: L-asparagine amide is_a: CHEBI:22475 is_a: CHEBI:52987 [Term] id: CHEBI:21305 name: L-glutamic acid 1-amide is_a: CHEBI:22475 [Term] id: CHEBI:21309 name: L-glutamine amide is_a: CHEBI:22475 is_a: CHEBI:24317 [Term] id: CHEBI:43042 name: L-histidine amide alt_id: CHEBI:21325 alt_id: CHEBI:43036 is_a: CHEBI:22475 is_a: CHEBI:24599 [Term] id: CHEBI:21345 name: L-isoleucine amide is_a: CHEBI:22475 is_a: CHEBI:24899 [Term] id: CHEBI:21349 name: L-leucine amide is_a: CHEBI:22475 is_a: CHEBI:25018 [Term] id: CHEBI:21353 name: L-lysine amide is_a: CHEBI:22475 is_a: CHEBI:25095 [Term] id: CHEBI:21362 name: L-methionine amide is_a: CHEBI:22475 is_a: CHEBI:25230 [Term] id: CHEBI:21371 name: L-phenylalanine amide alt_id: CHEBI:44372 def: "An amino acid amide derived from L-phenylalanine." [] synonym: "L-Phe-NH2" RELATED [ChEBI:] synonym: "H-Phe-NH2" RELATED [ChEBI:] synonym: "(S)-2-amino-3-phenylpropanamide" RELATED [ChEBI:] synonym: "Phe-NH2" RELATED [ChEBI:] synonym: "PheNH2" RELATED [ChEBI:] synonym: "phenylalaninamide" RELATED [ChEBI:] synonym: "L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine amide" RELATED [ChemIDplus:] synonym: "C9H12N2O" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2091704 "Reaxys Registry Number" xref: CiteXplore:12862373 "PubMed citation" xref: CiteXplore:448749 "PubMed citation" xref: ChEMBL:371376 "ChEMBL COMPOUND" xref: ChemIDplus:5241-58-7 "CAS Registry Number" xref: CiteXplore:18323628 "PubMed citation" xref: CiteXplore:455643 "PubMed citation" xref: CiteXplore:2653820 "PubMed citation" xref: PDBeChem:NFA "PDBeChem" is_a: CHEBI:22475 is_a: CHEBI:25985 [Term] id: CHEBI:61957 name: L-phenylalanine amide group def: "An alkylamino group derived from L-phenylalanine amide." [] synonym: "phenylalanine amide group" RELATED [ChEBI:] synonym: "L-phenylalaninamide group" RELATED [ChEBI:] synonym: "phenylalaninamide group" RELATED [ChEBI:] synonym: "C9H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:21371 [Term] id: CHEBI:21374 name: L-prolinamide alt_id: CHEBI:43707 def: "The carboxamide derivative of L-proline." [] synonym: "L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Pyrrolidine-2-carboxamide" RELATED [ChemIDplus:] synonym: "Prolinamide" RELATED [ChemIDplus:] synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLJNHYLEOZPXFW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:788491 "ChEMBL COMPOUND" xref: Beilstein:80807 "Beilstein Registry Number" xref: ChemIDplus:7531-52-4 "CAS Registry Number" xref: Gmelin:874252 "Gmelin Registry Number" xref: PDBeChem:LPD "PDBeChem" is_a: CHEBI:22475 is_a: CHEBI:26273 is_a: CHEBI:46770 relationship: is_conjugate_base_of CHEBI:58495 [Term] id: CHEBI:21389 name: L-serine amide is_a: CHEBI:22475 is_a: CHEBI:26649 [Term] id: CHEBI:21404 name: L-threonine amide is_a: CHEBI:22475 is_a: CHEBI:26987 [Term] id: CHEBI:16533 name: L-tryptophanamide alt_id: CHEBI:21408 alt_id: CHEBI:6311 alt_id: CHEBI:13180 alt_id: CHEBI:43813 def: "The carboxamide of L-tryptophan." [] synonym: "(S)-alpha-Amino-1H-indole-3-propionamide" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan amide" RELATED [ChEBI:] synonym: "L-Tryptophanamide" EXACT [KEGG COMPOUND:] synonym: "C11H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSKPBDKNIXMBS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20696-57-5 "CAS Registry Number" xref: ChEMBL:481679 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00977 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57803 is_a: CHEBI:22475 is_a: CHEBI:27164 [Term] id: CHEBI:21412 name: L-tyrosine amide is_a: CHEBI:22475 is_a: CHEBI:27177 [Term] id: CHEBI:21418 name: L-valine amide is_a: CHEBI:22475 is_a: CHEBI:27267 [Term] id: CHEBI:28109 name: proline 2-naphthylamide alt_id: CHEBI:26275 alt_id: CHEBI:8457 is_a: CHEBI:22475 [Term] id: CHEBI:49010 name: aspartic 1-amide def: "An aspartic acid derivative that has formula C4H8N2O3." [] synonym: "isoasparagine" RELATED [ChemIDplus:] synonym: "3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "alpha-asparagine" RELATED [ChEBI:] synonym: "aspartic acid 1-amide" RELATED [ChEBI:] synonym: "DL-isoasparagine" RELATED [ChemIDplus:] synonym: "DL-alpha-asparagine" RELATED [ChemIDplus:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:498-25-9 "CAS Registry Number" xref: Beilstein:1723519 "Beilstein Registry Number" is_a: CHEBI:22661 is_a: CHEBI:22475 [Term] id: CHEBI:21248 name: L-aspartic 1-amide def: "An aspartic 1-amide that has formula C4H8N2O3." [] synonym: "L-alpha-asparagine" RELATED [ChEBI:] synonym: "L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723521 "Beilstein Registry Number" is_a: CHEBI:49010 relationship: is_enantiomer_of CHEBI:49011 [Term] id: CHEBI:49011 name: D-aspartic 1-amide def: "An aspartic 1-amide that has formula C4H8N2O3." [] synonym: "(3R)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "D-alpha-asparagine" RELATED [ChEBI:] synonym: "D-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723520 "Beilstein Registry Number" is_a: CHEBI:49010 relationship: is_enantiomer_of CHEBI:21248 [Term] id: CHEBI:52717 name: bortezomib alt_id: CHEBI:41143 def: "L-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome." [] synonym: "Velcade" RELATED BRAND_NAME [DrugBank:] synonym: "PS-341" RELATED [ChemIDplus:] synonym: "[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PS 341" RELATED [ChemIDplus:] synonym: "bortezomib" RELATED INN [ChemIDplus:] synonym: "N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE" RELATED [PDBeChem:] synonym: "C19H25BN4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18484921 "PubMed citation" xref: ChEMBL:287372 "ChEMBL COMPOUND" xref: CiteXplore:18980173 "PubMed citation" xref: ChemIDplus:179324-69-7 "CAS Registry Number" xref: DrugBank:DB00188 "DrugBank" xref: CiteXplore:21865767 "PubMed citation" xref: CiteXplore:21504411 "PubMed citation" xref: KEGG DRUG:D03150 "KEGG DRUG" xref: Reaxys:8723817 "Reaxys Registry Number" xref: Wikipedia:Bortezomib "Wikipedia" xref: PDBeChem:BO2 "PDBeChem" is_a: CHEBI:22475 relationship: has_functional_parent CHEBI:38267 is_a: CHEBI:38314 relationship: has_role CHEBI:35610 relationship: has_functional_parent CHEBI:17295 relationship: has_role CHEBI:52726 [Term] id: CHEBI:55360 name: beta-alaninamide def: "An amino acid amide compound consisting of propionamide having a 3-amino substituent." [] synonym: "beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanine amide" RELATED [ChemIDplus:] synonym: "3-Aminopropionamide" RELATED [ChemIDplus:] synonym: "C3H8N2O" RELATED FORMULA [ChEBI:] synonym: "NCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSDOASZYYCOXIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:791432 "ChEMBL COMPOUND" xref: Beilstein:1699520 "Beilstein Registry Number" xref: ChemIDplus:4726-85-6 "CAS Registry Number" xref: Gmelin:773783 "Gmelin Registry Number" is_a: CHEBI:22475 relationship: is_conjugate_base_of CHEBI:58918 [Term] id: CHEBI:222828 name: monoethylglycinexylidide def: "Amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." [] synonym: "N-(2,6-Dimethylphenyl)-2-(ethylamino)acetamide" RELATED [ChemIDplus:] synonym: "Ethylglycylxylidide" RELATED [ChemIDplus:] synonym: "2-Ethylamino-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "Lidocaine N-de-ethylated metabolite" RELATED [NIST Chemistry WebBook:] synonym: "omega-(ethylamino)-2',6'-dimethylacetanilide" RELATED [NIST Chemistry WebBook:] synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethylglycinexylidide" RELATED [ChemIDplus:] synonym: "2-Ethylamino-2,6-acetoxylidine" RELATED [ChemIDplus:] synonym: "C12H18N2O" RELATED FORMULA [ChEBI:] synonym: "CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WRMRXPASUROZGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17296334 "PubMed citation" xref: NIST Chemistry WebBook:7728-40-7 "CAS Registry Number" xref: ChemIDplus:7728-40-7 "CAS Registry Number" xref: Beilstein:2417108 "Beilstein Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C16561 "KEGG COMPOUND" is_a: CHEBI:22475 relationship: has_role CHEBI:49103 [Term] id: CHEBI:357241 name: glycinexylidide def: "Amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." [] synonym: "Glycylxylidide" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,6-dimethylphenyl)-2-aminoacetamide" RELATED [ChEBI:] synonym: "2-Amino-N-(2,6-dimethyl-phenyl)-acetamide" RELATED [ChEMBL:] synonym: "2-amino-2',6'-dimethylacetoanilide" RELATED [ChEBI:] synonym: "GX" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)glycinamide" RELATED [ChEBI:] synonym: "2-Amino-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17296334 "PubMed citation" xref: Beilstein:2416240 "Beilstein Registry Number" xref: KEGG COMPOUND:C16569 "KEGG COMPOUND" xref: ChemIDplus:18865-38-8 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:22475 relationship: has_role CHEBI:49103 [Term] id: CHEBI:55518 name: butanilicaine def: "A local amide anaesthetic (amide caine) in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond." [] synonym: "butanilicaine" RELATED INN [ChemIDplus:] synonym: "butanilicaina" RELATED INN [ChemIDplus:] synonym: "2-(Butylamino)-6'-chloro-o-acetoluidide" RELATED [ChemIDplus:] synonym: "2-Butylamino-6'-chloro-o-acetotoluidide" RELATED [ChemIDplus:] synonym: "butanilicainum" RELATED INN [ChemIDplus:] synonym: "N(2)-butyl-N-(2-chloro-6-methylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Butacetoluide" RELATED [NIST Chemistry WebBook:] synonym: "2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "C13H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "CCCCNCC(=O)Nc1c(C)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWYQKFLLGRBICZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3785-21-5 "CAS Registry Number" xref: Beilstein:2653485 "Beilstein Registry Number" xref: KEGG DRUG:D07284 "KEGG DRUG" xref: ChemIDplus:3785-21-5 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" relationship: has_role CHEBI:36333 is_a: CHEBI:22475 [Term] id: CHEBI:8404 name: prilocaine alt_id: CHEBI:308749 def: "An amide-type local anaesthetic in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond." [] synonym: "2-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "Propitocaine" RELATED [ChemIDplus:] synonym: "prilocaina" RELATED INN [ChemIDplus:] synonym: "o-Methyl-2-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "alpha-n-Propylamino-2-methylpropionanilide" RELATED [ChemIDplus:] synonym: "o-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "prilocaine base" RELATED [ChEBI:] synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Propylamino)-o-propionotoluidide" RELATED [ChemIDplus:] synonym: "prilocainum" RELATED INN [ChemIDplus:] synonym: "N-(2-Methylphenyl)-2-(propylamino)propanamide" RELATED [ChemIDplus:] synonym: "C13H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCNC(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3160662 "Patent" xref: ChemIDplus:721-50-6 "CAS Registry Number" xref: Beilstein:2108498 "Beilstein Registry Number" xref: KEGG COMPOUND:C07531 "KEGG COMPOUND" xref: KEGG DRUG:D00553 "KEGG DRUG" xref: DrugBank:DB00750 "DrugBank" xref: Wikipedia:Prilocaine "Wikipedia" xref: CiteXplore:9989796 "PubMed citation" xref: Patent:GB839943 "Patent" xref: KEGG COMPOUND:721-50-6 "CAS Registry Number" xref: NIST Chemistry WebBook:721-50-6 "CAS Registry Number" relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35623 is_a: CHEBI:22475 is_a: CHEBI:29347 [Term] id: CHEBI:55542 name: 2-amino-2',6'-butyroxylidide def: "Amide with 2,6-dimethylanilino and 2-aminobutanoyl components." [] synonym: "2-amino-N-(2,6-dimethylphenyl)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4,13H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIOLJSGLVWVCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2417106 "Beilstein Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:22475 [Term] id: CHEBI:4904 name: etidocaine alt_id: CHEBI:106883 def: "An amide-based local anaesthetic (amide caine) in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. It has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures; and labor and delivery." [] synonym: "etidocaina" RELATED INN [ChemIDplus:] synonym: "etidocaine" RELATED INN [KEGG DRUG:] synonym: "(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide" RELATED [ChemIDplus:] synonym: "etidocainum" RELATED INN [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide" RELATED [ChemIDplus:] synonym: "C17H28N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTUSIVBDOCDNHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Etidocaine "Wikipedia" xref: NIST Chemistry WebBook:36637-18-0 "CAS Registry Number" xref: Beilstein:2741181 "Beilstein Registry Number" xref: KEGG DRUG:D04095 "KEGG DRUG" xref: ChemIDplus:36637-18-0 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C07530 "KEGG COMPOUND" relationship: has_role CHEBI:36333 is_a: CHEBI:22475 [Term] id: CHEBI:2164 name: 6-acetamido-3-aminohexanoic acid def: "A beta-amino acid that has formula C8H16N2O3." [] synonym: "6-acetamido-3-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Acetamido-3-aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:17125 is_a: CHEBI:33706 relationship: is_tautomer_of CHEBI:58498 is_a: CHEBI:22475 [Term] id: CHEBI:29347 name: monocarboxylic acid amide alt_id: CHEBI:22207 alt_id: CHEBI:6977 alt_id: CHEBI:25383 alt_id: CHEBI:13211 synonym: "monocarboxylic acid amides" RELATED [ChEBI:] synonym: "monocarboxylic acid amide" EXACT [UniProt:] is_a: CHEBI:37622 [Term] id: CHEBI:4305 name: dacarbazine def: "A monocarboxylic acid amide that has formula C6H10N6O." [] synonym: "5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide" RELATED [ChemIDplus:] synonym: "Dacarbazine" EXACT [KEGG DRUG:] synonym: "Dtic-Dome (TN)" RELATED [KEGG DRUG:] synonym: "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-" RELATED [NIST Chemistry WebBook:] synonym: "C6H10N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)N=Nc1[nH]cnc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00288 "KEGG DRUG" xref: ChEMBL:1098063 "ChEMBL COMPOUND" xref: ChemIDplus:4342-03-4 "CAS Registry Number" xref: KEGG DRUG:4342-03-4 "CAS Registry Number" xref: Beilstein:521487 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4342-03-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35468 is_a: CHEBI:29347 [Term] id: CHEBI:5132 name: flutamide def: "A monocarboxylic acid amide that has formula C11H11F3N2O3." [] synonym: "flutamida" RELATED INN [ChEBI:] synonym: "flutamidum" RELATED INN [ChEBI:] synonym: "niftolid" RELATED [ChEBI:] synonym: "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-nitro-3'-trifluoromethylisobutyranilide" RELATED [ChemIDplus:] synonym: "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide" RELATED [ChemIDplus:] synonym: "Flutamide" EXACT [KEGG COMPOUND:] synonym: "Niftolide" RELATED [ChemIDplus:] synonym: "Eulexin" RELATED [ChemIDplus:] synonym: "flutamide" RELATED INN [ChEBI:] synonym: "C11H11F3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C11H11F3N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2261293 "Patent" xref: KEGG COMPOUND:13311-84-7 "CAS Registry Number" xref: ChemIDplus:13311-84-7 "CAS Registry Number" xref: KEGG DRUG:D00586 "KEGG DRUG" xref: Patent:US3847988 "Patent" xref: Patent:DE2130450 "Patent" xref: ChEMBL:152087 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07653 "KEGG COMPOUND" xref: ChemIDplus:2157663 "Beilstein Registry Number" xref: DrugBank:DB00499 "DrugBank" xref: Wikipedia:Flutamide "Wikipedia" relationship: has_role CHEBI:35497 relationship: has_functional_parent CHEBI:27798 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:36810 [Term] id: CHEBI:47612 name: bezafibrate alt_id: CHEBI:47611 alt_id: CHEBI:31284 def: "A monocarboxylic acid amide that has formula C19H20ClNO4." [] synonym: "bezafibratum" RELATED INN [DrugBank:] synonym: "Befizal" RELATED BRAND_NAME [DrugBank:] synonym: "bezafibrate" RELATED INN [ChemIDplus:] synonym: "Bezalip" RELATED BRAND_NAME [DrugBank:] synonym: "bezafibrato" RELATED INN [DrugBank:] synonym: "Cedur" RELATED [ChEBI:] synonym: "2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID" RELATED [PDBeChem:] synonym: "Bezatol SR (TN)" RELATED [KEGG DRUG:] synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20ClNO4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Bezafibrate "Wikipedia" xref: DrugBank:DB01393 "DrugBank" xref: Patent:US3781328 "Patent" xref: ChEMBL:157488 "ChEMBL COMPOUND" xref: Patent:DE2149070 "Patent" xref: PDBeChem:PEM "PDBeChem" xref: ChemIDplus:41859-67-0 "CAS Registry Number" xref: KEGG DRUG:41859-67-0 "CAS Registry Number" xref: KEGG DRUG:D01366 "KEGG DRUG" relationship: has_role CHEBI:35679 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:17352 name: (R)-mandelamide alt_id: CHEBI:11003 alt_id: CHEBI:343 alt_id: CHEBI:18687 def: "A monocarboxylic acid amide that has formula C8H9NO2." [] synonym: "(2R)-2-hydroxy-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelamide" EXACT [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAGPZHKLEZXLNU-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07301 "KEGG COMPOUND" is_a: CHEBI:29347 [Term] id: CHEBI:16459 name: pentanamide alt_id: CHEBI:14749 alt_id: CHEBI:25887 alt_id: CHEBI:7979 def: "A monocarboxylic acid amide that has formula C5H11NO." [] synonym: "n-valeramide" RELATED [NIST Chemistry WebBook:] synonym: "pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Valeramide" RELATED [KEGG COMPOUND:] synonym: "Pentanamide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=IPWFJLQDVFKJDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:626-97-1 "CAS Registry Number" xref: LIPID MAPS:LMFA08010002 "LIPID MAPS instance" xref: ChemIDplus:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01842 "KEGG COMPOUND" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:45285 name: pyrazinecarboxamide alt_id: CHEBI:8656 alt_id: CHEBI:45281 def: "A pyrazine that has formula C5H5N3O." [] synonym: "Pyrazinamide" RELATED [KEGG COMPOUND:] synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrazineamide" RELATED [NIST Chemistry WebBook:] synonym: "Pyrazinoic acid amide" RELATED [KEGG COMPOUND:] synonym: "2-carbamylpyrazine" RELATED [ChemIDplus:] synonym: "2-pyrazinecarboxamide" RELATED [ChemIDplus:] synonym: "pyrazine carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "PYRAZINE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "C5H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pyrazinamide "Wikipedia" xref: ChEMBL:123522 "ChEMBL COMPOUND" xref: Beilstein:112306 "Beilstein Registry Number" xref: NIST Chemistry WebBook:98-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C01956 "KEGG COMPOUND" xref: KEGG COMPOUND:98-96-4 "CAS Registry Number" xref: ChemIDplus:98-96-4 "CAS Registry Number" xref: Gmelin:279021 "Gmelin Registry Number" xref: PDBeChem:PZA "PDBeChem" is_a: CHEBI:38314 is_a: CHEBI:29347 [Term] id: CHEBI:27690 name: acetazolamide alt_id: CHEBI:2388 alt_id: CHEBI:22168 alt_id: CHEBI:41007 alt_id: CHEBI:22167 def: "A thiadiazole that has formula C4H6N4O3S2." [] synonym: "acetazolamidum" RELATED INN [ChemIDplus:] synonym: "Defiltran" RELATED BRAND_NAME [DrugBank:] synonym: "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "Diamox" RELATED [ChemIDplus:] synonym: "acetazolamide" RELATED INN [ChEBI:] synonym: "acetazolamida" RELATED INN [ChemIDplus:] synonym: "Diluran" RELATED BRAND_NAME [DrugBank:] synonym: "Diacarb" RELATED BRAND_NAME [DrugBank:] synonym: "Glaupax" RELATED BRAND_NAME [DrugBank:] synonym: "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide" RELATED [ChEBI:] synonym: "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetazolamide" EXACT [KEGG COMPOUND:] synonym: "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide" RELATED [ChEBI:] synonym: "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE" RELATED [PDBeChem:] synonym: "C4H6N4O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1nnc(s1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:365421 "Gmelin Registry Number" xref: Wikipedia:Acetazolamide "Wikipedia" xref: KEGG DRUG:D00218 "KEGG DRUG" xref: Patent:US2554816 "Patent" xref: Beilstein:212994 "Beilstein Registry Number" xref: DrugBank:DB00819 "DrugBank" xref: ChemIDplus:59-66-5 "CAS Registry Number" xref: NIST Chemistry WebBook:59-66-5 "CAS Registry Number" xref: ChEMBL:101125 "ChEMBL COMPOUND" xref: KEGG COMPOUND:59-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C06805 "KEGG COMPOUND" xref: PDBeChem:AZM "PDBeChem" is_a: CHEBI:35358 is_a: CHEBI:38099 is_a: CHEBI:29347 relationship: has_parent_hydride CHEBI:39472 relationship: is_conjugate_acid_of CHEBI:50634 relationship: has_role CHEBI:23018 [Term] id: CHEBI:25529 name: pyridinecarboxamide synonym: "pyridinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:29347 [Term] id: CHEBI:17154 name: nicotinamide alt_id: CHEBI:7556 alt_id: CHEBI:14645 alt_id: CHEBI:44258 alt_id: CHEBI:25521 def: "A pyridine alkaloid that has formula C6H6N2O." [] synonym: "3-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "Nikotinsaeureamid" RELATED [ChEBI:] synonym: "Nicotinsaeureamid" RELATED [ChEBI:] synonym: "beta-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Nikotinamid" RELATED [ChemIDplus:] synonym: "Nicotinamid" RELATED [ChEBI:] synonym: "Nicotinic acid amide" RELATED [KEGG COMPOUND:] synonym: "Niacinamide" RELATED [KEGG COMPOUND:] synonym: "Vitamin PP" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide" EXACT [KEGG COMPOUND:] synonym: "NICOTINAMIDE" EXACT [PDBeChem:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3336 "Gmelin Registry Number" xref: Wikipedia:Nicotinamide "Wikipedia" xref: NIST Chemistry WebBook:98-92-0 "CAS Registry Number" xref: Beilstein:383619 "Beilstein Registry Number" xref: ChEMBL:275447 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00153 "KEGG COMPOUND" xref: KEGG COMPOUND:98-92-0 "CAS Registry Number" xref: PDBeChem:NCA "PDBeChem" xref: ChemIDplus:98-92-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:15940 relationship: has_role CHEBI:62913 is_a: CHEBI:25529 is_a: CHEBI:26416 [Term] id: CHEBI:25526 name: N-glycosylnicotinamide synonym: "N-glycosylnicotinamides" RELATED [ChEBI:] is_a: CHEBI:36979 relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:15927 name: N-ribosylnicotinamide alt_id: CHEBI:12527 alt_id: CHEBI:7337 alt_id: CHEBI:47589 alt_id: CHEBI:21786 def: "A pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." [] synonym: "nicotinamide-beta-riboside" RELATED [ChemIDplus:] synonym: "nicotinamide ribose" RELATED [ChemIDplus:] synonym: "nicotinamide ribonucleoside" RELATED [ChemIDplus:] synonym: "3-carbamoyl-1-beta-D-ribofuranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-nicotinamide D-riboside" RELATED [UniProt:] synonym: "N-Ribosylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "Nicotinamide riboside" RELATED [PDBeChem:] synonym: "C11H15N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLEBZPBDRKPWTD-TURQNECASA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3912857 "Beilstein Registry Number" xref: ChEMBL:499997 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03150 "KEGG COMPOUND" xref: PDBeChem:NNR "PDBeChem" xref: ChemIDplus:1341-23-7 "CAS Registry Number" is_a: CHEBI:25526 is_a: CHEBI:47896 [Term] id: CHEBI:39634 name: N-\{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}nicotinamide def: "A pyrrolopyridine that has formula C24H24N6O." [] synonym: "N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE" RELATED [PDBeChem:] synonym: "N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24N6O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=YJWJKKXGAPWLGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:199 "PDBeChem" is_a: CHEBI:46771 is_a: CHEBI:46920 is_a: CHEBI:46848 relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:64399 name: N-methylnicotinamide def: "A pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group." [] synonym: "3-(N-Methylcarbamoyl)pyridine" RELATED [ChemIDplus:] synonym: "Nicotinic acid methylamide" RELATED [ChemIDplus:] synonym: "N-methylnicotinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylcarbamoyl)pyridine" RELATED [ChemIDplus:] synonym: "N-Methyl-3-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "N-Methyl nicotineamide" RELATED [HMDB:] synonym: "N-methylpyridine-3-carboxamide" RELATED [ChEBI:] synonym: "C7H8N2O" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYVXHFWBYUDDBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114-33-0 "CAS Registry Number" xref: CiteXplore:19212000 "PubMed citation" xref: HMDB:HMDB03152 "HMDB" xref: CiteXplore:19175785 "PubMed citation" xref: CiteXplore:16207585 "PubMed citation" xref: Wikipedia:Nicotinyl_methylamide "Wikipedia" xref: Reaxys:2875 "Reaxys Registry Number" xref: ChEMBL:109951 "ChEMBL COMPOUND" is_a: CHEBI:25529 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:6031 name: isonicotinamide def: "A pyridinecarboxamide that has formula C6H6N2O." [] synonym: "pyridine-4-carboxylic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinamide" EXACT [NIST Chemistry WebBook:] synonym: "isn" RELATED [IUPAC:] synonym: "Isonicotineamide" RELATED [KEGG COMPOUND:] synonym: "isonicotinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "4-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=VFQXVTODMYMSMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1453-82-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1453-82-3 "CAS Registry Number" xref: KEGG COMPOUND:C02421 "KEGG COMPOUND" xref: Gmelin:3038 "Gmelin Registry Number" xref: Beilstein:2173 "Beilstein Registry Number" is_a: CHEBI:25529 [Term] id: CHEBI:45336 name: N-\{(3R,4R)-4-[(\{4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl\}carbonyl)amino]azepan-3-yl\}isonicotinamide is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:45445 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide is_a: CHEBI:46986 relationship: has_functional_parent CHEBI:6031 [Term] id: CHEBI:45252 name: N-[(3R,4R)-4-\{[(4-\{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:45335 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-fluoro-6-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:8200 name: picolinamide def: "A pyridinecarboxamide that has formula C6H6N2O." [] synonym: "Picolinamide" EXACT [KEGG COMPOUND:] synonym: "picolinoylamide" RELATED [NIST Chemistry WebBook:] synonym: "picolinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "2-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picolinamide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=IBBMAWULFFBRKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1452-77-3 "CAS Registry Number" xref: Gmelin:406092 "Gmelin Registry Number" xref: Beilstein:109617 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1452-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C01950 "KEGG COMPOUND" xref: ChemIDplus:1452-77-3 "CAS Registry Number" is_a: CHEBI:25529 [Term] id: CHEBI:27838 name: N-methyl-4-pyridone-3-carboxamide alt_id: CHEBI:21801 alt_id: CHEBI:7359 alt_id: CHEBI:64407 def: "A pyridone that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1." [] synonym: "N'-Methyl-4-pyridone-5-carboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Aminocarbonyl-1-methyl-4(1H)-pyridone" RELATED [HMDB:] synonym: "1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "1-Methyl-4-pyridone-5-carboxamide" RELATED [HMDB:] synonym: "1-Methyl-4-pyridone-3-carboximide" RELATED [KEGG COMPOUND:] synonym: "N'-Methyl-4-pyridone-5-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N1-Methyl-4-pyridone-5-carboxamide" RELATED [KEGG COMPOUND:] synonym: "1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-" RELATED [ChemIDplus:] synonym: "3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone" RELATED [HMDB:] synonym: "C7H8N2O2" RELATED FORMULA [ChEBI:] synonym: "Cn1ccc(=O)c(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17190852 "PubMed citation" xref: KEGG COMPOUND:C05843 "KEGG COMPOUND" xref: KEGG COMPOUND:C05843 "KEGG COMPOUND" xref: Reaxys:122528 "Reaxys Registry Number" xref: CiteXplore:12694300 "PubMed citation" xref: HMDB:HMDB04194 "HMDB" xref: CiteXplore:13692332 "PubMed citation" xref: ChemIDplus:769-49-3 "CAS Registry Number" is_a: CHEBI:25529 is_a: CHEBI:25340 is_a: CHEBI:38183 relationship: has_role CHEBI:26619 [Term] id: CHEBI:27410 name: N-methyl-6-pyridone-3-carboxamide alt_id: CHEBI:21800 alt_id: CHEBI:7358 def: "A pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1." [] synonym: "1-Methyl-5-carboxylamide-2-pyridone" RELATED [KEGG COMPOUND:] synonym: "3-Pyridinecarboxamide, 1,6-dihydro-1-methyl-6-oxo-" RELATED [ChemIDplus:] synonym: "1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-2-pyridone-5-carboxamide" RELATED [HMDB:] synonym: "N(1)-methyl-2-pyridone-5-carboxamide" RELATED [HMDB:] synonym: "N'-Methyl-2-pyridone-5-carboxamide" RELATED [KEGG COMPOUND:] synonym: "C7H8N2O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cc(ccc1=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20073472 "PubMed citation" xref: CiteXplore:13211649 "PubMed citation" xref: CiteXplore:20853461 "PubMed citation" xref: ChemIDplus:701-44-0 "CAS Registry Number" xref: CiteXplore:10694697 "PubMed citation" xref: CiteXplore:15663182 "PubMed citation" xref: Reaxys:124385 "Reaxys Registry Number" xref: HMDB:HMDB04193 "HMDB" xref: CiteXplore:12694300 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: CiteXplore:16029944 "PubMed citation" xref: KEGG COMPOUND:C05842 "KEGG COMPOUND" is_a: CHEBI:25529 is_a: CHEBI:38183 is_a: CHEBI:25340 relationship: has_role CHEBI:26619 [Term] id: CHEBI:40815 name: N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino\}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide is_a: CHEBI:38530 is_a: CHEBI:38785 is_a: CHEBI:25529 is_a: CHEBI:46775 [Term] id: CHEBI:45090 name: N-\{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}pyridine-3-carboxamide is_a: CHEBI:25529 is_a: CHEBI:46909 [Term] id: CHEBI:43127 name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide is_a: CHEBI:25529 is_a: CHEBI:38418 [Term] id: CHEBI:43106 name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate is_a: CHEBI:38418 is_a: CHEBI:25529 is_a: CHEBI:23003 [Term] id: CHEBI:50924 name: sorafenib def: "A pyridinecarboxamide that has formula C21H16ClF3N4O3." [] synonym: "sorafenibum" RELATED [ChEBI:] synonym: "4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea" RELATED [ChemIDplus:] synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sorafenib" RELATED INN [ChEBI:] synonym: "sorafenib" RELATED INN [ChEBI:] synonym: "C21H16ClF3N4O3" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00398 "DrugBank" xref: ChemIDplus:284461-73-0 "CAS Registry Number" is_a: CHEBI:25529 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50925 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:48422 [Term] id: CHEBI:51098 name: motesanib def: "A pyridinecarboxamide that has formula C22H23N5O." [] synonym: "N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H23N5O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHBGWKEPAQNFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:668338 "ChEMBL COMPOUND" xref: ChemIDplus:453562-69-1 "CAS Registry Number" is_a: CHEBI:25529 [Term] id: CHEBI:62166 name: DCC-2036 def: "A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent." [] synonym: "4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea" RELATED [ChEBI:] synonym: "C30H28FN7O3" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)" RELATED InChI [ChEBI:] synonym: "InChIKey=WVXNSAVVKYZVOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2008046003 "Patent" xref: SUBMITTER:21481795 "PubMed citation" xref: Reaxys:15642205 "Reaxys Registry Number" is_a: CHEBI:47857 is_a: CHEBI:26513 is_a: CHEBI:25529 is_a: CHEBI:26410 relationship: has_role CHEBI:38637 is_a: CHEBI:37143 [Term] id: CHEBI:2030 name: 5-aminoimidazole-4-carboxamide alt_id: CHEBI:20544 def: "An aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4." [] synonym: "4-amino-5-imidazolecarboxamide" RELATED [MetaCyc:] synonym: "5-Amino-4-imidazolecarboxyamide" RELATED [KEGG COMPOUND:] synonym: "5-aminoimidazole-4-carboxamide" EXACT [MetaCyc:] synonym: "4-amino-5-carbamoylimidazole" RELATED [MetaCyc:] synonym: "5-amino-4-imidazolecarboxyamide" RELATED [UniProt:] synonym: "5-amino-4-imidazolecarboxyamide" RELATED [MetaCyc:] synonym: "5-amino-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5(4)-amino-4(5)-imidazolecarboxamide" RELATED [MetaCyc:] synonym: "C4H6N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1nc[nH]c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3762 "MetaCyc" xref: KEGG COMPOUND:C04051 "KEGG COMPOUND" xref: ChEMBL:558904 "ChEMBL COMPOUND" xref: Reaxys:3938 "Reaxys Registry Number" is_a: CHEBI:22512 is_a: CHEBI:29347 [Term] id: CHEBI:6402 name: leflunomide def: "An isoxazole that has formula C12H9F3N2O2." [] synonym: "5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide" RELATED [ChemIDplus:] synonym: "5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Leflunomide" EXACT [KEGG COMPOUND:] synonym: "Arava (TN)" RELATED [KEGG DRUG:] synonym: "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide" RELATED [ChEBI:] synonym: "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide" RELATED [ChemIDplus:] synonym: "C12H9F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07905 "KEGG COMPOUND" xref: KEGG DRUG:D00749 "KEGG DRUG" xref: KEGG COMPOUND:75706-12-6 "CAS Registry Number" xref: Wikipedia:Leflunomide "Wikipedia" xref: Beilstein:4323174 "Beilstein Registry Number" xref: ChEMBL:193895 "ChEMBL COMPOUND" xref: ChemIDplus:75706-12-6 "CAS Registry Number" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:23924 is_a: CHEBI:29347 is_a: CHEBI:37143 is_a: CHEBI:55373 [Term] id: CHEBI:25461 name: myxothiazol def: "A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase." [] synonym: "(+)-myxothiazol" RELATED [ChEBI:] synonym: "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H33N3O3S2" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)C(C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTFQMCPGMTBMD-YCSHSZEBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76706-55-3 "CAS Registry Number" is_a: CHEBI:38418 relationship: has_role CHEBI:25355 is_a: CHEBI:29347 relationship: has_role CHEBI:26619 [Term] id: CHEBI:38339 name: formamidopyrimidine synonym: "formamidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:29347 is_a: CHEBI:48536 [Term] id: CHEBI:28643 name: 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine alt_id: CHEBI:940 alt_id: CHEBI:19388 def: "A pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position." [] synonym: "N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine" RELATED [KEGG COMPOUND:] synonym: "C6H9N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(C)c1c(N)nc(N)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGWDNAFNQOBSCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:654995 "Beilstein Registry Number" xref: Reaxys:654995 "Reaxys Registry Number" xref: KEGG COMPOUND:C04744 "KEGG COMPOUND" is_a: CHEBI:38338 is_a: CHEBI:38339 is_a: CHEBI:38340 [Term] id: CHEBI:27983 name: 4,6-diamino-5-formamidopyrimidine alt_id: CHEBI:20278 alt_id: CHEBI:1754 is_a: CHEBI:38338 is_a: CHEBI:38339 [Term] id: CHEBI:11515 name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate alt_id: CHEBI:59547 def: "The 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate." [] synonym: "2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" RELATED [IUBMB:] synonym: "2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:] synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:38339 relationship: is_conjugate_acid_of CHEBI:57258 [Term] id: CHEBI:29145 name: 2,6-diamino-5-formamido-4-hydroxypyrimidine def: "A formamidopyrimidine that has formula C5H7N5O2." [] synonym: "2,6-Diamino-4-oxo-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "2,6-Diamino-4-hydroxy-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N5O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GIMRVVLNBSNCLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:133310-38-0 "CAS Registry Number" is_a: CHEBI:38338 is_a: CHEBI:38339 is_a: CHEBI:38340 [Term] id: CHEBI:32643 name: 5-acetamido-6-formamido-3-methyluracil def: "A formamidopyrimidine that has formula C8H10N4O4." [] synonym: "N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AFMU" RELATED [ChemIDplus:] synonym: "5-Acetylamino-6-formylamino-3-methyluracil" RELATED [ChemIDplus:] synonym: "C8H10N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=RDZNZFGKEVDNPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85438-96-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38339 [Term] id: CHEBI:28368 name: novobiocin alt_id: CHEBI:25597 alt_id: CHEBI:7644 is_a: CHEBI:23403 is_a: CHEBI:35313 relationship: has_role CHEBI:33282 is_a: CHEBI:29347 [Term] id: CHEBI:38996 name: 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide def: "An alkyl sulfide that has formula C6H13NO2S." [] synonym: "2-((2-Hydroxyethyl)thio)-N-methylpropionamide" RELATED [ChemIDplus:] synonym: "2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)C(C)SCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXJVTJCKCFBDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36585-12-3 "CAS Registry Number" xref: Beilstein:2431384 "Beilstein Registry Number" is_a: CHEBI:29347 is_a: CHEBI:22327 [Term] id: CHEBI:38990 name: vamidothion def: "An organothiophosphate insecticide that has formula C8H18NO4PS2." [] synonym: "Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) thiophosphate" RELATED [IUPAC:] synonym: "Vamidoate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "C8H18NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)C(C)SCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LESVOLZBIFDZGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2651123 "Beilstein Registry Number" xref: ChemIDplus:2275-23-2 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 relationship: has_functional_parent CHEBI:38996 [Term] id: CHEBI:38839 name: N,N-diethyl-3-hydroxybut-2-enamide def: "A monocarboxylic acid amide that has formula C8H15NO2." [] synonym: "N,N-diethyl-3-hydroxybut-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(C)O)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFULVRQKWHMTMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3048481 "Beilstein Registry Number" is_a: CHEBI:29347 [Term] id: CHEBI:38832 name: phosphamidon def: "An organophosphate nematicide that has formula C10H19ClNO5P." [] synonym: "Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide" RELATED [ChemIDplus:] synonym: "2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "C10H19ClNO5P" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCLLPNLLBQHPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1801739 "Beilstein Registry Number" xref: ChemIDplus:13171-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13171-21-6 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37562 is_a: CHEBI:25708 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:38839 is_a: CHEBI:39094 [Term] id: CHEBI:32215 name: thiamphenicol def: "A sulfone that has formula C12H15Cl2NO5S." [] synonym: "Thiamphenicol" EXACT [KEGG COMPOUND:] synonym: "D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide" RELATED [ChemIDplus:] synonym: "Thiocymetin (TN)" RELATED [KEGG DRUG:] synonym: "2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Armai (TN)" RELATED [KEGG DRUG:] synonym: "(+)-Thiamphenicol" RELATED [ChemIDplus:] synonym: "C12H15Cl2NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTVAEFIXJLOWRX-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01407 "KEGG DRUG" xref: ChEMBL:798632 "ChEMBL COMPOUND" xref: ChemIDplus:15318-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C12853 "KEGG COMPOUND" xref: KEGG COMPOUND:15318-45-3 "CAS Registry Number" relationship: has_role CHEBI:35705 is_a: CHEBI:35850 is_a: CHEBI:29347 relationship: has_role CHEBI:22582 [Term] id: CHEBI:6472 name: lincomycin def: "A S-glycosyl compound that has formula C18H34N2O6S." [] synonym: "Lincomycin" EXACT [KEGG COMPOUND:] synonym: "methyl 6,8-dideoxy-6-({[(4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "Cillimycin" RELATED [ChemIDplus:] synonym: "C18H34N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1CC(N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJMMVQQUTAEWLP-ISVUEQNNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:154-21-2 "CAS Registry Number" xref: KEGG DRUG:D00223 "KEGG DRUG" xref: KEGG COMPOUND:C06812 "KEGG COMPOUND" is_a: CHEBI:23007 is_a: CHEBI:35275 is_a: CHEBI:29347 is_a: CHEBI:46770 is_a: CHEBI:26273 [Term] id: CHEBI:28306 name: semicarbazide alt_id: CHEBI:26644 alt_id: CHEBI:9102 def: "A hydrazine that has formula CH5N3O." [] synonym: "carbamylhydrazine" RELATED [ChemIDplus:] synonym: "Semikarbazid" RELATED [NIST Chemistry WebBook:] synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoharnstoff" RELATED [ChEBI:] synonym: "carbazamide" RELATED [ChemIDplus:] synonym: "Carbamidsaeurehydrazid" RELATED [ChEBI:] synonym: "Hydrazinecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Carbamoylhydrazine" RELATED [KEGG COMPOUND:] synonym: "Semicarbazide" EXACT [KEGG COMPOUND:] synonym: "Aminourea" RELATED [KEGG COMPOUND:] synonym: "CH5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DUIOPKIIICUYRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:178715 "ChEMBL COMPOUND" xref: Beilstein:506319 "Beilstein Registry Number" xref: Gmelin:100758 "Gmelin Registry Number" xref: NIST Chemistry WebBook:57-56-7 "CAS Registry Number" xref: ChemIDplus:57-56-7 "CAS Registry Number" xref: KEGG COMPOUND:57-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02077 "KEGG COMPOUND" is_a: CHEBI:29347 is_a: CHEBI:64708 is_a: CHEBI:24631 [Term] id: CHEBI:31349 name: carbazochrome relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:24828 [Term] id: CHEBI:7576 name: nimustine hydrochloride def: "A nitrosamine that has formula C9H13ClN6O2.HCl." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Nimustine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "ACNU" RELATED [KEGG COMPOUND:] synonym: "C9H13ClN6O2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPMKNHGAPDCYLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805606 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11276 "KEGG COMPOUND" xref: KEGG COMPOUND:55661-38-6 "CAS Registry Number" is_a: CHEBI:38338 is_a: CHEBI:35803 relationship: has_functional_parent CHEBI:28306 [Term] id: CHEBI:41766 name: 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:46869 is_a: CHEBI:38418 is_a: CHEBI:46920 [Term] id: CHEBI:44239 name: 4-(\{[(4-methylpiperazin-1-yl)amino]carbothioyl\}amino)benzenesulfonamide relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:35358 is_a: CHEBI:46920 [Term] id: CHEBI:48228 name: semicarbazido group synonym: "-NH-NH-CO-NH2" RELATED [IUPAC:] synonym: "semicarbazido" RELATED [IUPAC:] synonym: "H2N-CO-NH-NH-" RELATED [IUPAC:] synonym: "2-carbamoylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(aminocarbonyl)hydrazin-1-yl" RELATED [IUPAC:] synonym: "CH4N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28306 is_a: CHEBI:24433 [Term] id: CHEBI:48223 name: C-aminocarbonohydrazonoyl group relationship: is_substituent_group_from CHEBI:28306 is_a: CHEBI:33456 [Term] id: CHEBI:48244 name: 2-(aminomethylidene)hydrazinyl group is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:28306 [Term] id: CHEBI:52610 name: 2-(2-hydroxybenzoyl)hydrazinecarboxamide def: "A carbohydrazide that has formula C8H9N3O3." [] synonym: "N-acylaminosalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-acylaminosalicylhydrazine" RELATED [SUBMITTER:] synonym: "1-(2-hydroxybenzoyl)semicarbazide" RELATED [IUPAC:] synonym: "N-acylaminosalicylhydrazide" RELATED [SUBMITTER:] synonym: "2-(2-hydroxybenzoyl)hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3amshz" RELATED [SUBMITTER:] synonym: "C8H9N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9N3O3/c9-8(14)11-10-7(13)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,13)(H3,9,11,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDFHGBSRSRDAFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2696048 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 relationship: has_functional_parent CHEBI:28306 [Term] id: CHEBI:64128 name: N-\{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl\}-3,5-bis(methylthio)isothiazole-4-carboxamide def: "A dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group." [] synonym: "N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylsulfanyl)isothiazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[bis(methylsulfanyl)-1,2-thiazol-4-yl]carbonyl}-1-[(3-chloro-4-fluorophenyl)amino]urea" RELATED [ChEBI:] synonym: "C13H12ClFN4O2S3" RELATED FORMULA [ChEBI:] synonym: "CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12ClFN4O2S3/c1-22-11-9(12(23-2)24-19-11)10(20)16-13(21)18-17-6-3-4-8(15)7(14)5-6/h3-5,17H,1-2H3,(H2,16,18,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=GZWOYSHDAKTALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:48902 is_a: CHEBI:16385 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:28306 [Term] id: CHEBI:38927 name: pelitinib def: "An aminoquinoline that has formula C24H23ClFN5O2." [] synonym: "(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:] synonym: "EKB-569" RELATED [ChemIDplus:] synonym: "Pelitinib" EXACT [ChemIDplus:] synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23ClFN5O2" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=WVUNYSQLFKLYNI-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:257933-82-7 "CAS Registry Number" xref: ChEMBL:704615 "ChEMBL COMPOUND" relationship: has_role CHEBI:37699 is_a: CHEBI:36709 is_a: CHEBI:18379 is_a: CHEBI:29347 [Term] id: CHEBI:39085 name: linkable pelitinib analogue def: "An analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl." [] synonym: "6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25ClFN5O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=DJCJFPLICHHEEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:38927 is_a: CHEBI:36709 is_a: CHEBI:29347 is_a: CHEBI:18379 is_a: CHEBI:37143 is_a: CHEBI:36683 [Term] id: CHEBI:38940 name: sunitinib def: "A pyrrole that has formula C22H27FN4O2." [] synonym: "SU-11248" RELATED [ChEBI:] synonym: "sunitinib" RELATED INN [ChEBI:] synonym: "Sutent" RELATED [ChemIDplus:] synonym: "Sunitinib" EXACT [ChemIDplus:] synonym: "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sunitinibum" RELATED INN [ChEBI:] synonym: "C22H27FN4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:557795-19-4 "CAS Registry Number" xref: Wikipedia:Sunitinib "Wikipedia" xref: DrugBank:DB01268 "DrugBank" xref: ChEMBL:113048 "ChEMBL COMPOUND" relationship: has_role CHEBI:38637 relationship: has_functional_parent CHEBI:17920 is_a: CHEBI:26455 is_a: CHEBI:29347 [Term] id: CHEBI:39081 name: linkable sunitinib analogue def: "An analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl." [] synonym: "N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FN4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJVJBYFEMNIAJZ-ZROIWOOFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19052097 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:38940 is_a: CHEBI:26455 is_a: CHEBI:29347 is_a: CHEBI:37143 is_a: CHEBI:38459 [Term] id: CHEBI:16199 name: urea alt_id: CHEBI:9888 alt_id: CHEBI:46379 alt_id: CHEBI:15292 alt_id: CHEBI:27218 def: "An one-carbon compound that has formula CH4N2O." [] synonym: "uree" RELATED [ChEBI:] synonym: "Harnstoff" RELATED [NIST Chemistry WebBook:] synonym: "carbonyldiamide" RELATED [NIST Chemistry WebBook:] synonym: "carbamide" RELATED INN [ChEBI:] synonym: "Karbamid" RELATED [ChEBI:] synonym: "urea" EXACT IUPAC_NAME [IUPAC:] synonym: "ur" RELATED [IUPAC:] synonym: "E927b" RELATED [ChEBI:] synonym: "H2NC(O)NH2" RELATED [ChEBI:] synonym: "Carbamide" RELATED [KEGG COMPOUND:] synonym: "Urea" EXACT [KEGG COMPOUND:] synonym: "UREA" EXACT [PDBeChem:] synonym: "CH4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1378 "Gmelin Registry Number" xref: NIST Chemistry WebBook:57-13-6 "CAS Registry Number" xref: Wikipedia:Urea "Wikipedia" xref: ChEMBL:202073 "ChEMBL COMPOUND" xref: ChemIDplus:57-13-6 "CAS Registry Number" xref: Beilstein:635724 "Beilstein Registry Number" xref: KEGG COMPOUND:C00086 "KEGG COMPOUND" xref: KEGG COMPOUND:57-13-6 "CAS Registry Number" xref: PDBeChem:URE "PDBeChem" xref: UM-BBD:c0165 "UM-BBD compID" relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:29347 relationship: is_tautomer_of CHEBI:48376 relationship: has_role CHEBI:64577 is_a: CHEBI:64708 [Term] id: CHEBI:47857 name: ureas alt_id: CHEBI:27220 alt_id: CHEBI:36947 synonym: "urea derivatives" RELATED [ChEBI:] is_a: CHEBI:33256 relationship: has_functional_parent CHEBI:16199 [Term] id: CHEBI:10790 name: methylenediurea def: "An urea that has formula C3H8N4O2." [] synonym: "methylenediurea" EXACT [UniProt:] synonym: "1-[(carbamoylamino)methyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-methanediyldiurea" RELATED [IUPAC:] synonym: "N,N''-methylenebis(urea)" RELATED [ChemIDplus:] synonym: "N,N''-methylenediurea" EXACT IUPAC_NAME [IUPAC:] synonym: "NH2-CO-NH-CH2-NH-CO-NH2" RELATED [ChEBI:] synonym: "C3H8N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KQVLODRFGIKJHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13547-17-6 "CAS Registry Number" xref: Gmelin:694187 "Gmelin Registry Number" xref: Beilstein:1812254 "Beilstein Registry Number" is_a: CHEBI:47857 [Term] id: CHEBI:15569 name: N-(carboxyaminomethyl)urea alt_id: CHEBI:12435 alt_id: CHEBI:10837 alt_id: CHEBI:7095 def: "An urea that has formula C3H7N3O3." [] synonym: "ureidomethylcarbamic acid" RELATED [ChEBI:] synonym: "[(aminocarbonyl)amino]methylcarbamic acid" RELATED [ChEBI:] synonym: "(carbamoylamino)methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(carbamoylamino)methyl]carbamic acid" RELATED [ChEBI:] synonym: "N-(Carboxyaminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEQOQFYJHRGZCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06382 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:57415 [Term] id: CHEBI:16282 name: 2-ureidoglycine alt_id: CHEBI:9890 alt_id: CHEBI:15294 alt_id: CHEBI:27222 def: "Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen." [] synonym: "2-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-2-ureidoglycine" RELATED [ChEBI:] synonym: "amino(carbamoylamino)acetic acid" RELATED [IUPAC:] synonym: "(+-)-amino(carbamoylamino)acetic acid" RELATED [ChEBI:] synonym: "(+-)-2-(carbamoylamino)glycine" RELATED [ChEBI:] synonym: "Ureidoglycine" RELATED [KEGG COMPOUND:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTFWFHCECSOPSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02091 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_tautomer_of CHEBI:57714 is_a: CHEBI:33704 is_a: CHEBI:24373 [Term] id: CHEBI:59945 name: (S)-2-ureidoglycine def: "The (2S)-enantiomer of 2-ureidoglycine." [] synonym: "(2S)-amino(carbamoylamino)ethanoic acid" RELATED [IUPAC:] synonym: "(2S)-amino(carbamoylamino)acetic acid" RELATED [ChEBI:] synonym: "(2S)-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-ureidoglycine" RELATED [ChEBI:] synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTFWFHCECSOPSX-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20038185 "PubMed citation" is_a: CHEBI:16282 relationship: is_tautomer_of CHEBI:59947 [Term] id: CHEBI:15609 name: N-(aminomethyl)urea alt_id: CHEBI:10873 alt_id: CHEBI:7094 alt_id: CHEBI:12535 def: "An urea that has formula C2H7N3O." [] synonym: "N-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Aminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C2H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLDBLDTILPFHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06383 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_conjugate_base_of CHEBI:57431 [Term] id: CHEBI:47193 name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea is_a: CHEBI:38314 is_a: CHEBI:18379 is_a: CHEBI:47857 [Term] id: CHEBI:41320 name: 1,3-diphenylurea def: "An urea that has formula C13H12N2O." [] synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "s-diphenylurea" RELATED [ChemIDplus:] synonym: "diphenylcarbamide" RELATED [ChemIDplus:] synonym: "1,3-DIPHENYLUREA" EXACT [PDBeChem:] synonym: "N-phenyl-N'-phenylurea" RELATED [NIST Chemistry WebBook:] synonym: "1,3-diphenylcarbamide" RELATED [ChemIDplus:] synonym: "carbanilide" RELATED [ChemIDplus:] synonym: "sym-diphenylurea" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diphenylurea" RELATED [NIST Chemistry WebBook:] synonym: "diphenylurea" RELATED [ChemIDplus:] synonym: "C13H12N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(Nc1ccccc1)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWEHVDNNLFDJLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:782650 "Beilstein Registry Number" xref: NIST Chemistry WebBook:102-07-8 "CAS Registry Number" xref: ChemIDplus:102-07-8 "CAS Registry Number" xref: PDBeChem:BSU "PDBeChem" xref: Gmelin:143821 "Gmelin Registry Number" xref: ChEMBL:382288 "ChEMBL COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:48347 name: triclocarban def: "An urea that has formula C13H9Cl3N2O." [] synonym: "TCC" RELATED [ChemIDplus:] synonym: "Solubacter" RELATED BRAND_NAME [ChemIDplus:] synonym: "triclocarbanum" RELATED INN [ChemIDplus:] synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:] synonym: "Cutisan" RELATED BRAND_NAME [ChemIDplus:] synonym: "3,4,4'-trichlorodiphenylurea" RELATED [ChemIDplus:] synonym: "3,4,4'-trichloro carbanilide" RELATED [NIST Chemistry WebBook:] synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "Nobacter" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "3,4,4'-trichlorocarbanilide" RELATED [ChemIDplus:] synonym: "triclocarban" RELATED INN [ChemIDplus:] synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2814890 "Beilstein Registry Number" xref: NIST Chemistry WebBook:101-20-2 "CAS Registry Number" xref: Patent:US2818390 "Patent" xref: CiteXplore:18048496 "PubMed citation" xref: ChemIDplus:101-20-2 "CAS Registry Number" xref: Patent:GB769273 "Patent" xref: ChEMBL:712198 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:41320 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:48218 is_a: CHEBI:47857 [Term] id: CHEBI:59242 name: flucofuron def: "A urea derivative having two 4-chloro-3-(trifluoromethyl)phenyl substituents at the N-1 and N-3 positions." [] synonym: "1,3-Bis(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)urea" RELATED [ChemIDplus:] synonym: "1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8Cl2F6N2O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=ABOVRDBEJDIBMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:626026 "ChEMBL COMPOUND" xref: ChemIDplus:370-50-3 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" xref: Beilstein:2189316 "Beilstein Registry Number" is_a: CHEBI:47857 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:41320 is_a: CHEBI:38805 is_a: CHEBI:38656 [Term] id: CHEBI:59246 name: sulcofuron def: "An organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position." [] synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12Cl4N2O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUMTCOTMQPYTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3517243 "Beilstein Registry Number" xref: ChemIDplus:24019-05-4 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:38656 is_a: CHEBI:47857 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:41320 is_a: CHEBI:33555 relationship: is_conjugate_acid_of CHEBI:59248 [Term] id: CHEBI:44969 name: 1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino\}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is_a: CHEBI:38932 is_a: CHEBI:47857 [Term] id: CHEBI:47502 name: 4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino\}-N-ethylpiperidine-1-carboxamide is_a: CHEBI:36683 is_a: CHEBI:24828 is_a: CHEBI:38338 is_a: CHEBI:47857 is_a: CHEBI:48588 is_a: CHEBI:48592 [Term] id: CHEBI:39645 name: methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate is_a: CHEBI:48536 is_a: CHEBI:47857 is_a: CHEBI:36054 [Term] id: CHEBI:47538 name: N-(3-\{[5-bromo-2-(\{3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl\}amino)pyrimidin-4-yl]amino\}propyl)-2,2-dimethylmalonamide relationship: has_functional_parent CHEBI:48537 is_a: CHEBI:38338 is_a: CHEBI:46770 is_a: CHEBI:37141 is_a: CHEBI:47857 [Term] id: CHEBI:43650 name: 1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl\}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is_a: CHEBI:46910 is_a: CHEBI:37143 is_a: CHEBI:47857 [Term] id: CHEBI:43564 name: N-[(4-\{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38338 is_a: CHEBI:38340 is_a: CHEBI:24315 is_a: CHEBI:48536 is_a: CHEBI:47857 [Term] id: CHEBI:39854 name: 1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea is_a: CHEBI:47857 is_a: CHEBI:55370 [Term] id: CHEBI:40038 name: 3-(5-\{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl\}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide is_a: CHEBI:24829 is_a: CHEBI:47857 is_a: CHEBI:26455 is_a: CHEBI:26151 is_a: CHEBI:22702 [Term] id: CHEBI:40873 name: N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide is_a: CHEBI:38099 is_a: CHEBI:47857 is_a: CHEBI:25985 [Term] id: CHEBI:43536 name: 2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide is_a: CHEBI:37143 is_a: CHEBI:38099 is_a: CHEBI:25985 is_a: CHEBI:47857 [Term] id: CHEBI:46044 name: 1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is_a: CHEBI:47857 is_a: CHEBI:35716 is_a: CHEBI:38418 [Term] id: CHEBI:50102 name: N-methyl-N-nitrosurea alt_id: CHEBI:25565 alt_id: CHEBI:34843 alt_id: CHEBI:50101 def: "An urea that has formula C2H5N3O2." [] synonym: "Methylnitrosourea" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-N-nitrosourea" RELATED [KEGG COMPOUND:] synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "NMH" RELATED [ChemIDplus:] synonym: "NMU" RELATED [ChemIDplus:] synonym: "N-nitroso-N-methylurea" RELATED [ChemIDplus:] synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "MNU" RELATED [ChemIDplus:] synonym: "Methylnitrosoharnstoff" RELATED [ChEBI:] synonym: "N-Methyl-N-nitrosoharnstoff" RELATED [ChEBI:] synonym: "1-nitroso-1-methylurea" RELATED [ChemIDplus:] synonym: "methylnitrosouree" RELATED [ChemIDplus:] synonym: "N-methyl-N-nitrosouree" RELATED [ChEBI:] synonym: "N-Nitroso-N-methylharnstoff" RELATED [ChEBI:] synonym: "N-methyl-N-nitrosocarbamide" RELATED [ChemIDplus:] synonym: "nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-nitroso-N-methyluree" RELATED [ChEBI:] synonym: "N-nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-nitroso-N-methylcarbamide" RELATED [NIST Chemistry WebBook:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRKWMRDKSOPRRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:153679 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14595 "KEGG COMPOUND" xref: KEGG COMPOUND:684-93-5 "CAS Registry Number" xref: ChemIDplus:684-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:684-93-5 "CAS Registry Number" xref: Beilstein:1756040 "Beilstein Registry Number" relationship: has_role CHEBI:22333 is_a: CHEBI:47857 [Term] id: CHEBI:44423 name: hydroxyurea alt_id: CHEBI:44420 alt_id: CHEBI:5816 def: "An urea that has formula CH4N2O2." [] synonym: "N-HYDROXYUREA" RELATED [PDBeChem:] synonym: "carbamohydroximic acid" RELATED [ChemIDplus:] synonym: "Hydroxycarbamid" RELATED [ChEBI:] synonym: "Hydroxyurea" EXACT [KEGG COMPOUND:] synonym: "carbamoyl oxime" RELATED [ChemIDplus:] synonym: "hydrea" RELATED [ChemIDplus:] synonym: "Hydroxyharnstoff" RELATED [ChEBI:] synonym: "hydroxycarbamide" RELATED [ChemIDplus:] synonym: "carbamyl hydroxamate" RELATED [ChemIDplus:] synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamohydroxamic acid" RELATED [ChemIDplus:] synonym: "oxyurea" RELATED [ChemIDplus:] synonym: "N-carbamoylhydroxylamine" RELATED [ChemIDplus:] synonym: "Hydroxycarbamide" RELATED [KEGG COMPOUND:] synonym: "CH4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hydroxyurea "Wikipedia" xref: ChEMBL:104730 "ChEMBL COMPOUND" xref: PDBeChem:NHY "PDBeChem" xref: ChemIDplus:127-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C07044 "KEGG COMPOUND" xref: ChemIDplus:1741548 "Beilstein Registry Number" xref: KEGG COMPOUND:127-07-1 "CAS Registry Number" xref: Gmelin:130423 "Gmelin Registry Number" is_a: CHEBI:47857 is_a: CHEBI:64708 [Term] id: CHEBI:16582 name: oxaluric acid alt_id: CHEBI:14706 alt_id: CHEBI:7816 alt_id: CHEBI:25737 def: "A 2-oxo monocarboxylic acid that has formula C3H4N2O4." [] synonym: "ureido(oxo)acetic acid" RELATED [ChEBI:] synonym: "carbamoylamino(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalureate" RELATED [KEGG COMPOUND:] synonym: "Oxaluric acid" EXACT [KEGG COMPOUND:] synonym: "Monooxalylurea" RELATED [KEGG COMPOUND:] synonym: "Oxalurate" RELATED [KEGG COMPOUND:] synonym: "onooxalylurea" RELATED [ChEBI:] synonym: "oxal" RELATED [ChEBI:] synonym: "C3H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBHMRBRLOJJAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:585-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C00802 "KEGG COMPOUND" is_a: CHEBI:35910 is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:57824 relationship: has_role CHEBI:35703 [Term] id: CHEBI:51570 name: biotins def: "Compounds containing a biotin (5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid) skeleton." [] is_a: CHEBI:25384 is_a: CHEBI:47857 is_a: CHEBI:38295 is_a: CHEBI:38297 [Term] id: CHEBI:15956 name: biotin alt_id: CHEBI:41236 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:13905 alt_id: CHEBI:3108 def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." [] synonym: "biotine" RELATED INN [ChemIDplus:] synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB:] synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB:] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB:] synonym: "biotinum" RELATED INN [ChemIDplus:] synonym: "biotina" RELATED INN [ChemIDplus:] synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB:] synonym: "vitamin B7" RELATED [NIST Chemistry WebBook:] synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB:] synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB:] synonym: "D-(+)-biotin" RELATED [NIST Chemistry WebBook:] synonym: "BIOTIN" EXACT [PDBeChem:] synonym: "Biotin" EXACT [KEGG COMPOUND:] synonym: "Coenzyme R" RELATED [KEGG COMPOUND:] synonym: "Vitamin H" RELATED [KEGG COMPOUND:] synonym: "D-Biotin" RELATED [KEGG COMPOUND:] synonym: "C10H16N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20967359 "PubMed citation" xref: CiteXplore:18452485 "PubMed citation" xref: CiteXplore:19727438 "PubMed citation" xref: CiteXplore:12055344 "PubMed citation" xref: CiteXplore:11435506 "PubMed citation" xref: CiteXplore:16769720 "PubMed citation" xref: CiteXplore:21596550 "PubMed citation" xref: ChEMBL:165798 "ChEMBL COMPOUND" xref: COMe:MOL000144 "COMe" xref: NIST Chemistry WebBook:58-85-5 "CAS Registry Number" xref: CiteXplore:15899401 "PubMed citation" xref: Reaxys:86838 "Reaxys Registry Number" xref: CiteXplore:17297119 "PubMed citation" xref: CiteXplore:16676358 "PubMed citation" xref: CiteXplore:16419467 "PubMed citation" xref: MetaCyc:BIOTIN "MetaCyc" xref: CiteXplore:15202718 "PubMed citation" xref: CiteXplore:18509457 "PubMed citation" xref: CiteXplore:20974274 "PubMed citation" xref: CiteXplore:21373679 "PubMed citation" xref: CiteXplore:11800048 "PubMed citation" xref: CiteXplore:16677798 "PubMed citation" xref: CiteXplore:15272000 "PubMed citation" xref: CiteXplore:21248194 "PubMed citation" xref: Beilstein:86838 "Beilstein Registry Number" xref: ChemIDplus:58-85-5 "CAS Registry Number" xref: Gmelin:1918703 "Gmelin Registry Number" xref: CiteXplore:19319844 "PubMed citation" xref: CiteXplore:12803839 "PubMed citation" xref: CiteXplore:15012185 "PubMed citation" xref: CiteXplore:21871906 "PubMed citation" xref: CiteXplore:19928962 "PubMed citation" xref: HMDB:HMDB00030 "HMDB" xref: CiteXplore:21356565 "PubMed citation" xref: Wikipedia:Biotin "Wikipedia" xref: PDBeChem:BTN "PDBeChem" xref: KEGG COMPOUND:C00120 "KEGG COMPOUND" xref: KEGG COMPOUND:58-85-5 "CAS Registry Number" relationship: has_role CHEBI:26348 is_a: CHEBI:51570 relationship: is_conjugate_acid_of CHEBI:57586 relationship: has_role CHEBI:23354 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:27314 [Term] id: CHEBI:22885 name: biotinyl group synonym: "biotinyl" RELATED [ChEBI:] synonym: "biotinoyl" RELATED [ChEBI:] synonym: "C10H15N2O2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:15956 [Term] id: CHEBI:15516 name: biotinyl-CoA alt_id: CHEBI:13908 alt_id: CHEBI:3111 alt_id: CHEBI:22886 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "biotinyl-coenzyme A" RELATED [ChEBI:] synonym: "Biotinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H50N9O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CS[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMONPKUDXWVKE-OLABLILRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3800379 "PubMed citation" xref: CiteXplore:IND85072840 "Agricola citation" xref: KEGG COMPOUND:C01894 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:57370 relationship: has_functional_parent CHEBI:15956 [Term] id: CHEBI:3110 name: biotinyl-5'-AMP def: "A biotin that has formula C20H28N7O9PS." [] synonym: "Biotinyl-5'-AMP" EXACT [KEGG COMPOUND:] synonym: "5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N7O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTQCSTJVMLODHM-RHCAYAJFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20733000 "Reaxys Registry Number" xref: KEGG COMPOUND:C05921 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:37021 is_a: CHEBI:51570 relationship: is_conjugate_acid_of CHEBI:62414 [Term] id: CHEBI:16615 name: biotin amide alt_id: CHEBI:13906 alt_id: CHEBI:3109 alt_id: CHEBI:22883 def: "A biotin that has formula C10H17N3O2S." [] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "biotinamide" RELATED [ChemIDplus:] synonym: "Biotin amide" EXACT [KEGG COMPOUND:] synonym: "C10H17N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFLVBMBRLSCJAI-ZKWXMUAHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86836 "Beilstein Registry Number" xref: KEGG COMPOUND:C01893 "KEGG COMPOUND" xref: ChemIDplus:6929-42-6 "CAS Registry Number" is_a: CHEBI:29347 is_a: CHEBI:51570 [Term] id: CHEBI:62193 name: biotin sulfoxide def: "A sulfoxide that is the S-oxide of biotin." [] synonym: "biotin S-oxide" RELATED [ChEBI:] synonym: "5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCSKCIQYNAOBNQ-YBSFLMRUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4492830 "Reaxys Registry Number" xref: ChemIDplus:10406-89-0 "CAS Registry Number" xref: CiteXplore:9329428 "PubMed citation" xref: CiteXplore:16248062 "PubMed citation" xref: CiteXplore:13174559 "PubMed citation" xref: CiteXplore:9038855 "PubMed citation" xref: CiteXplore:8683347 "PubMed citation" xref: CiteXplore:9349849 "PubMed citation" xref: CiteXplore:6460021 "PubMed citation" xref: CiteXplore:8919859 "PubMed citation" xref: CiteXplore:7722698 "PubMed citation" is_a: CHEBI:51570 relationship: is_conjugate_acid_of CHEBI:62046 is_a: CHEBI:35813 relationship: has_role CHEBI:25212 [Term] id: CHEBI:51804 name: imidocarb def: "An urea that has formula C19H20N6O." [] synonym: "1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff" RELATED [ChemIDplus:] synonym: "imidocarbe" RELATED INN [ChemIDplus:] synonym: "1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea" RELATED [ChemIDplus:] synonym: "1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "imidocarbum" RELATED INN [ChemIDplus:] synonym: "N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea" RELATED [ChemIDplus:] synonym: "imidocarbo" RELATED INN [ChemIDplus:] synonym: "imidocarb" RELATED INN [ChemIDplus:] synonym: "C19H20N6O" RELATED FORMULA [ChEBI:] synonym: "O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=SCEVFJUWLLRELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB1007334 "Patent" xref: Beilstein:964732 "Beilstein Registry Number" xref: Patent:US3338917 "Patent" xref: ChEMBL:412899 "ChEMBL COMPOUND" xref: ChemIDplus:27885-92-3 "CAS Registry Number" is_a: CHEBI:47857 relationship: has_role CHEBI:35820 [Term] id: CHEBI:51805 name: imidurea def: "An urea that has formula C11H16N8O8." [] synonym: "imidazolidinyl urea" RELATED [ChemIDplus:] synonym: "Germall 115" RELATED BRAND_NAME [ChemIDplus:] synonym: "N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)" RELATED [ChemIDplus:] synonym: "methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)" RELATED [ChemIDplus:] synonym: "C11H16N8O8" RELATED FORMULA [ChEBI:] synonym: "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTXEAQXZGPWFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3248285 "Patent" xref: ChemIDplus:39236-46-9 "CAS Registry Number" xref: ChEMBL:204359 "ChEMBL COMPOUND" xref: Beilstein:8731946 "Beilstein Registry Number" is_a: CHEBI:47857 relationship: has_role CHEBI:33281 [Term] id: CHEBI:23995 name: N-ethyl-N-nitrosourea def: "A urea compound having ethyl and nitroso substituents in the 1-position." [] synonym: "ENU" RELATED [ChemIDplus:] synonym: "Aethylnitroso-harnstoff" RELATED [ChemIDplus:] synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethyl-N-nitroso-urea" RELATED [ChemIDplus:] synonym: "1-Ethyl-1-nitrosourea" RELATED [ChemIDplus:] synonym: "Ethyl nitrosourea" RELATED [ChemIDplus:] synonym: "N-Ethyl-N-nitroso carbamide" RELATED [ChemIDplus:] synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "N-Ethylnitrosourea" RELATED [ChemIDplus:] synonym: "NEU" RELATED [NIST Chemistry WebBook:] synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(N=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUSGACRLAFQQRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:759-73-9 "CAS Registry Number" xref: ChEMBL:377890 "ChEMBL COMPOUND" xref: ChemIDplus:759-73-9 "CAS Registry Number" xref: Beilstein:1761174 "Beilstein Registry Number" relationship: has_role CHEBI:22333 is_a: CHEBI:47857 is_a: CHEBI:35800 relationship: has_functional_parent CHEBI:16199 [Term] id: CHEBI:36954 name: condensed ureas relationship: has_functional_parent CHEBI:16199 is_a: CHEBI:47857 [Term] id: CHEBI:18138 name: biuret alt_id: CHEBI:22903 alt_id: CHEBI:3135 alt_id: CHEBI:13916 def: "A compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed." [] synonym: "2-imidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "allophanamide" RELATED [ChemIDplus:] synonym: "imidodicarbonic diamide" RELATED [NIST Chemistry WebBook:] synonym: "dicarbonimidic diamide" RELATED [NIST Chemistry WebBook:] synonym: "ureidoformamide" RELATED [ChemIDplus:] synonym: "(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "carbamoylurea" RELATED [ChemIDplus:] synonym: "carbamoylurea" RELATED [ChEBI:] synonym: "Biuret" EXACT [KEGG COMPOUND:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=OHJMTUPIZMNBFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1703510 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-19-0 "CAS Registry Number" xref: Gmelin:49702 "Gmelin Registry Number" xref: CiteXplore:5391979 "PubMed citation" xref: ChEMBL:1329597 "ChEMBL COMPOUND" xref: ChemIDplus:108-19-0 "CAS Registry Number" xref: UM-BBD:c0164 "UM-BBD compID" xref: KEGG COMPOUND:108-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06555 "KEGG COMPOUND" is_a: CHEBI:36954 [Term] id: CHEBI:59101 name: 1,3,5-tris(6-isocyanatohexyl)biuret def: "A derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." [] synonym: "Tris(isocyanatohexyl)biuret" RELATED [ChemIDplus:] synonym: "N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamide" RELATED [ChEBI:] synonym: "hexamethylene diisocyanate biuret" RELATED [ChemIDplus:] synonym: "Tris(6-isocyanatohexyl) biuret" RELATED [ChemIDplus:] synonym: "N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "HDI-BT" RELATED [ChEBI:] synonym: "C23H38N6O5" RELATED FORMULA [ChEBI:] synonym: "O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=QKOWXXDOHMJOMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4035-89-6 "CAS Registry Number" xref: CiteXplore:11836021 "PubMed citation" xref: Beilstein:2192715 "Beilstein Registry Number" is_a: CHEBI:59160 relationship: has_functional_parent CHEBI:18138 [Term] id: CHEBI:36955 name: triuret def: "A condensed urea that has formula C3H6N4O3." [] synonym: "diimidotricarbonic diamide" RELATED [ChemIDplus:] synonym: "carbonyldiurea" RELATED [ChemIDplus:] synonym: "N,N'-bis(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "triuret" EXACT [IUPAC:] synonym: "dicarbamylurea" RELATED [ChemIDplus:] synonym: "tricarbonodiimidic diamide" RELATED [ChEBI:] synonym: "2,4-diimidotricarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVQBUHCOYRLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1775136 "Beilstein Registry Number" xref: ChemIDplus:556-99-0 "CAS Registry Number" xref: Gmelin:240703 "Gmelin Registry Number" is_a: CHEBI:36954 [Term] id: CHEBI:36956 name: tetrauret def: "A condensed urea that has formula C4H7N5O4." [] synonym: "2,4,6-triimidotetracarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrauret" EXACT [IUPAC:] synonym: "N-(aminocarbonyl)tricarbonodiimidic diamide" RELATED [IUPAC:] synonym: "C4H7N5O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=RVQZQLYGXXOJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728076 "Beilstein Registry Number" is_a: CHEBI:36954 [Term] id: CHEBI:3286 name: cabergoline def: "(8R)-Ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by allyl, and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia." [] synonym: "cabergoline" RELATED INN [ChemIDplus:] synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cabergoline" EXACT [KEGG COMPOUND:] synonym: "cabergolinum" RELATED INN [ChemIDplus:] synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide" RELATED [ChEBI:] synonym: "1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea" RELATED [ChEBI:] synonym: "(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide" RELATED [ChEBI:] synonym: "cabergolina" RELATED INN [ChemIDplus:] synonym: "1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea" RELATED [ChemIDplus:] synonym: "1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea" RELATED [ChEBI:] synonym: "C26H37N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00987 "KEGG DRUG" xref: KEGG COMPOUND:C08187 "KEGG COMPOUND" xref: ChemIDplus:81409-90-7 "CAS Registry Number" xref: Patent:US4526892 "Patent" xref: ChEMBL:775038 "ChEMBL COMPOUND" xref: Wikipedia:Cabergoline "Wikipedia" xref: Patent:BE888243 "Patent" xref: Beilstein:6020775 "Beilstein Registry Number" xref: DrugBank:DB00248 "DrugBank" xref: KEGG COMPOUND:81409-90-7 "CAS Registry Number" is_a: CHEBI:47857 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:35610 [Term] id: CHEBI:59445 name: chlormerodrin def: "Urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans." [] synonym: "chlormerodrin" RELATED INN [ChemIDplus:] synonym: "chlormerodrina" RELATED INN [ChemIDplus:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "chlormerodrinum" RELATED INN [ChemIDplus:] synonym: "1-[3-(chloromercuri)-2-methoxypropyl]urea" RELATED [ChemIDplus:] synonym: "chlormerodrine" RELATED INN [ChemIDplus:] synonym: "{3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury" RELATED [ChemIDplus:] synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:] synonym: "COC(CNC(N)=O)C[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJFGVYCULWBXKF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3735455 "Beilstein Registry Number" xref: DrugBank:DB00534 "DrugBank" xref: ChemIDplus:62-37-3 "CAS Registry Number" xref: Patent:US2635983 "Patent" xref: Patent:US2635982 "Patent" is_a: CHEBI:25706 is_a: CHEBI:47857 [Term] id: CHEBI:59455 name: chlormerodrin ((197)Hg) def: "Chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function." [] synonym: "3-ureido-2-methoxypropyl((197)Hg)mercury(II) chloride" RELATED [ChEBI:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((197)Hg)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(2-methoxy-3-ureidopropyl)((197)Hg)mercury(II)" RELATED [ChEBI:] synonym: "chlormerodrin (197Hg)" RELATED INN [KEGG DRUG:] synonym: "chlormerodrin Hg 197" RELATED [KEGG DRUG:] synonym: "C4H9ClHgO" RELATED FORMULA [ChEBI:] synonym: "COC(C)C[197Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XVUKSLOWICFXTO-WUYZZQIKSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00534 "DrugBank" xref: KEGG DRUG:D03465 "KEGG DRUG" xref: KEGG DRUG:10375-56-1 "CAS Registry Number" xref: ChemIDplus:10375-56-1 "CAS Registry Number" is_a: CHEBI:59445 relationship: has_role CHEBI:37336 [Term] id: CHEBI:59462 name: chlormerodrin ((203)Hg) def: "Chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function." [] synonym: "chlormerodrin (203Hg)" RELATED [ChEBI:] synonym: "chlormerodrin Hg 203" RELATED [KEGG DRUG:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((203)Hg)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ureido-2-methoxypropyl((203)Hg)mercury(II) chloride" RELATED [ChEBI:] synonym: "chloro(2-methoxy-3-ureidopropyl)((203)Hg)mercury(II)" RELATED [ChEBI:] synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:] synonym: "COC(CNC(N)=O)C[203Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJFGVYCULWBXKF-NGAFWABFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:2042-50-4 "CAS Registry Number" xref: KEGG DRUG:D03466 "KEGG DRUG" xref: ChemIDplus:2042-50-4 "CAS Registry Number" xref: DrugBank:DB00534 "DrugBank" is_a: CHEBI:59445 relationship: has_role CHEBI:37336 [Term] id: CHEBI:3650 name: chlorpropamide alt_id: CHEBI:108516 def: "Urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl and a hydrogen attached to the other nitrogen is substituted by propyl. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification." [] synonym: "N-(4-chlorophenylsulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "1-(p-chlorophenylsulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "chlorpropamide" RELATED INN [ChemIDplus:] synonym: "clorpropamida" RELATED INN [ChemIDplus:] synonym: "n-propyl-N'-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "1-(p-chlorobenzenesulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-(p-chlorobenzenesulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "chlorpropamidum" RELATED INN [ChemIDplus:] synonym: "1-propyl-3-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "n-propyl-N'-p-chlorophenylsulfonylcarbamide" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-N-((propylamino)carbonyl)benzenesulfonamide" RELATED [ChEMBL:] synonym: "CHLORPROPAMIDE" EXACT [ChEMBL:] synonym: "4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide" RELATED [ChEMBL:] synonym: "C10H13ClN2O3S" RELATED FORMULA [ChEBI:] synonym: "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWGIWYCVPQPMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Chlorpropamide "Wikipedia" xref: ChemIDplus:94-20-2 "CAS Registry Number" xref: KEGG DRUG:94-20-2 "CAS Registry Number" xref: NIST Chemistry WebBook:94-20-2 "CAS Registry Number" xref: Patent:GB853555 "Patent" xref: Beilstein:2218363 "Beilstein Registry Number" xref: DrugBank:DB00672 "DrugBank" xref: KEGG DRUG:D00271 "KEGG DRUG" xref: Patent:US3349124 "Patent" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:3806586 "PubMed citation" xref: ChEMBL:2657066 "PubMed citation" is_a: CHEBI:47857 is_a: CHEBI:35358 relationship: has_role CHEBI:35526 [Term] id: CHEBI:59889 name: ureidoperacrylic acid def: "The peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group." [] synonym: "(Z)-3-ureidoacrylate peracid" RELATED [UniProt:] synonym: "ureidoacrylate peracid" RELATED [ChEBI:] synonym: "(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N\\C=C/C(=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=AJFKXWQDHFYKFK-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52094 is_a: CHEBI:47857 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:59890 name: ureidoacrylic acid def: "The (Z)-3-ureido derivative of acrylic acid." [] synonym: "(Z)-3-ureido-2-propenoic acid" RELATED [SUBMITTER:] synonym: "(2Z)-3-(carbamoylamino)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSSVQWHYUVDDF-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47857 relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:59891 [Term] id: CHEBI:57714 name: 2-ureidoglycine zwitterion def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine." [] synonym: "ureidoglycine" RELATED [UniProt:] synonym: "(+-)-2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "ammonio(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "(+-)-2-ureidoglycine zwitterion" RELATED [ChEBI:] synonym: "(+-)-ammonio(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "azaniumyl(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTFWFHCECSOPSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47857 relationship: is_tautomer_of CHEBI:16282 is_a: CHEBI:35238 [Term] id: CHEBI:59947 name: (S)-2-ureidoglycine zwitterion def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine." [] synonym: "(S)-2-ureidoglycine" RELATED [UniProt:] synonym: "(2S)-ammonio(carbamoylamino)ethanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "(S)-ammonio(carbamoylamino)acetate" RELATED [ChEBI:] synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTFWFHCECSOPSX-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20038185 "PubMed citation" is_a: CHEBI:57714 relationship: is_tautomer_of CHEBI:59945 [Term] id: CHEBI:116509 name: diuron def: "Urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group." [] synonym: "N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:] synonym: "1,1-dimethyl-3-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:] synonym: "3-(3,4-dichlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3,4-dichlorophenyl)-N',N'-dimethylurea" RELATED [ChemIDplus:] synonym: "N'-(3,4-dichlorophenyl)-N,N-dimethylurea" RELATED [ChemIDplus:] synonym: "3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff" RELATED [ChemIDplus:] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethyluree" RELATED [ChemIDplus:] synonym: "DCMU" RELATED [ChEBI:] synonym: "3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea" RELATED [ChEMBL:] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethylurea" RELATED [ChemIDplus:] synonym: "C9H10Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:330-54-1 "CAS Registry Number" xref: Patent:US2768971 "Patent" xref: ChEMBL:17449247 "PubMed citation" xref: ChEMBL:17142046 "PubMed citation" xref: ChEMBL:10866370 "PubMed citation" xref: NIST Chemistry WebBook:330-54-1 "CAS Registry Number" is_a: CHEBI:47857 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:26089 [Term] id: CHEBI:28909 name: iprodione alt_id: CHEBI:24871 alt_id: CHEBI:8902 def: "Imidazolidine-2,4-dione in in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used under the trade name Rovral on fruit and vegetable crops affected by Botrytis bunch rot, brown rot, Sclerotinia and other fungal diseases. It is also used as a nematicide." [] synonym: "3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide" RELATED [ChemIDplus:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [UM-BBD:] synonym: "3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide" RELATED [ChemIDplus:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide" RELATED [IUPAC:] synonym: "3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rovral" RELATED BRAND_NAME [ChEBI:] synonym: "3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin" RELATED [NIST Chemistry WebBook:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [ChemIDplus:] synonym: "Iprodione" EXACT [KEGG COMPOUND:] synonym: "C13H13Cl2N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1303455 "ChEMBL COMPOUND" xref: Beilstein:895003 "Beilstein Registry Number" xref: NIST Chemistry WebBook:36734-19-7 "CAS Registry Number" xref: Patent:DE2149923 "Patent" xref: Patent:US3755350 "Patent" xref: ChemIDplus:36734-19-7 "CAS Registry Number" xref: UM-BBD:c0635 "UM-BBD compID" xref: KEGG COMPOUND:C11208 "KEGG COMPOUND" xref: KEGG COMPOUND:36734-19-7 "CAS Registry Number" is_a: CHEBI:24628 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:25491 is_a: CHEBI:47857 is_a: CHEBI:22712 [Term] id: CHEBI:30865 name: dihydroorotic acid def: "A pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine." [] synonym: "5,6-dihydro-orotic acid" RELATED [ChEBI:] synonym: "4,5-dihydroorotic acid" RELATED [ChemIDplus:] synonym: "Hydroorotic acid" RELATED [ChemIDplus:] synonym: "2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-dihydroortotic acid" RELATED [ChEBI:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:83959 "Reaxys Registry Number" xref: Patent:US2773872 "Patent" xref: ChemIDplus:155-54-4 "CAS Registry Number" xref: ChEMBL:220129 "ChEMBL COMPOUND" xref: Beilstein:83959 "Beilstein Registry Number" xref: Beilstein:155267 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16742 relationship: is_conjugate_acid_of CHEBI:30867 is_a: CHEBI:47857 is_a: CHEBI:33257 is_a: CHEBI:25384 is_a: CHEBI:26447 [Term] id: CHEBI:30866 name: (R)-dihydroorotic acid def: "A dihydroorotic acid that has formula C5H6N2O4." [] synonym: "(4R)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4,5-dihydroorotic acid" RELATED [ChEBI:] synonym: "4,5-dihydro-D-orotic acid" RELATED [ChEBI:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:83958 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:17025 is_a: CHEBI:30865 [Term] id: CHEBI:17025 name: (S)-dihydroorotic acid alt_id: CHEBI:18778 alt_id: CHEBI:417 def: "A dihydroorotic acid that has formula C5H6N2O4." [] synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydroorotic acid" RELATED [ChEBI:] synonym: "L-Dihydroorotic acid" RELATED [KEGG COMPOUND:] synonym: "Dihydro-L-orotic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1473795 "Gmelin Registry Number" xref: Beilstein:83957 "Beilstein Registry Number" xref: KEGG COMPOUND:5988-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C00337 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:30866 is_a: CHEBI:30865 relationship: is_conjugate_acid_of CHEBI:30864 [Term] id: CHEBI:62173 name: DP-987 def: "A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group." [] synonym: "DP-987" EXACT [PDB:] synonym: "(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)-c1ccc2CN[C@@H](Cc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMUVVEBHULJOFP-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21481795 "PubMed citation" is_a: CHEBI:26410 is_a: CHEBI:47857 is_a: CHEBI:15705 is_a: CHEBI:36683 is_a: CHEBI:24922 [Term] id: CHEBI:49006 name: N-acetylcitrulline def: "An N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline." [] synonym: "2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4107635 "PubMed citation" xref: Beilstein:2215792 "Beilstein Registry Number" xref: Reaxys:2215792 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:18211 is_a: CHEBI:47857 is_a: CHEBI:25384 is_a: CHEBI:21575 [Term] id: CHEBI:49002 name: N-acetyl-L-citrulline alt_id: CHEBI:49001 alt_id: CHEBI:44544 def: "The L-enantiomer of N-acetylcitrulline." [] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" RELATED [PDBeChem:] synonym: "C8H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15532 "KEGG COMPOUND" xref: PDBeChem:OLN "PDBeChem" is_a: CHEBI:49006 relationship: is_conjugate_acid_of CHEBI:58765 is_a: CHEBI:21545 relationship: has_functional_parent CHEBI:16349 [Term] id: CHEBI:38494 name: benzoylurea insecticide synonym: "benzoylurea insecticides" RELATED [ChEBI:] relationship: has_role CHEBI:39379 relationship: has_functional_parent CHEBI:39416 is_a: CHEBI:47857 [Term] id: CHEBI:34703 name: diflubenzuron def: "A benzoylurea insecticide that has formula C14H9ClF2N2O2." [] synonym: "Diflubenzuron" EXACT [KEGG COMPOUND:] synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" RELATED [KEGG COMPOUND:] synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [ChEBI:] synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "difluron" RELATED [NIST Chemistry WebBook:] synonym: "C14H9ClF2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35367-38-5 "CAS Registry Number" xref: ChemIDplus:35367-38-5 "CAS Registry Number" xref: ChemIDplus:2162461 "Beilstein Registry Number" xref: ChEMBL:172428 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14427 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35367-38-5 "CAS Registry Number" is_a: CHEBI:38494 relationship: has_functional_parent CHEBI:38584 relationship: has_role CHEBI:23092 [Term] id: CHEBI:39370 name: chlorfluazuron def: "A benzoylurea insecticide that has formula C20H9Cl3F5N3O3." [] synonym: "Chlorfluazuron" EXACT [ChemIDplus:] synonym: "N-[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H9Cl3F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=UISUNVFOGSJSKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71422-67-8 "CAS Registry Number" xref: Beilstein:8369967 "Beilstein Registry Number" is_a: CHEBI:38494 is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:39375 name: flucycloxuron def: "A benzoylurea insecticide that has formula C25H20ClF2N3O3." [] synonym: "N-({4-[({[(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Flucycloxuron" EXACT [ChemIDplus:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113036-88-7 "CAS Registry Number" relationship: has_role CHEBI:39316 is_a: CHEBI:38494 [Term] id: CHEBI:39376 name: (E)-flucycloxuron def: "A flucycloxuron that has formula C25H20ClF2N3O3." [] synonym: "N-({4-[({[(1E)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(/C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-UQRQXUALSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:479263 "ChEMBL COMPOUND" is_a: CHEBI:39375 [Term] id: CHEBI:39377 name: (Z)-flucycloxuron def: "A flucycloxuron that has formula C25H20ClF2N3O3." [] synonym: "N-({4-[({[(1Z)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(\\C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-SXBRIOAWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39375 [Term] id: CHEBI:39382 name: flufenoxuron def: "A benzoylurea insecticide that has formula C21H11ClF6N2O3." [] synonym: "Flufenoxuron" EXACT [ChemIDplus:] synonym: "N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide" RELATED [ChemIDplus:] synonym: "N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11ClF6N2O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYLHNOVXKPXDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101463-69-8 "CAS Registry Number" xref: Beilstein:8398323 "Beilstein Registry Number" xref: Patent:US4698365 "Patent" is_a: CHEBI:38494 relationship: has_role CHEBI:39316 relationship: has_functional_parent CHEBI:39258 [Term] id: CHEBI:39383 name: hexaflumuron def: "A benzoylurea insecticide that has formula C16H8Cl2F6N2O3." [] synonym: "1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexaflumuron" EXACT [ChemIDplus:] synonym: "C16H8Cl2F6N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=RGNPBRKPHBKNKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1333317 "ChEMBL COMPOUND" xref: ChemIDplus:86479-06-3 "CAS Registry Number" is_a: CHEBI:38494 is_a: CHEBI:38804 is_a: CHEBI:25705 [Term] id: CHEBI:39384 name: lufenuron def: "A benzoylurea insecticide that has formula C17H8Cl2F8N2O3." [] synonym: "N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "Fluphenacur" RELATED [ChemIDplus:] synonym: "N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Lufenuron" EXACT [ChemIDplus:] synonym: "C17H8Cl2F8N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWPJGUXAGUPAHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8398291 "Beilstein Registry Number" xref: ChemIDplus:103055-07-8 "CAS Registry Number" xref: ChEMBL:888790 "ChEMBL COMPOUND" is_a: CHEBI:38494 [Term] id: CHEBI:39385 name: novaluron def: "A benzoylurea insecticide that has formula C17H9ClF8N2O4." [] synonym: "N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Novaluron" EXACT [ChemIDplus:] synonym: "Rimon" RELATED [ChemIDplus:] synonym: "C17H9ClF8N2O4" RELATED FORMULA [ChEBI:] synonym: "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJPPVKZQTLUDBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116714-46-6 "CAS Registry Number" xref: Beilstein:5465888 "Beilstein Registry Number" xref: ChEMBL:1309602 "ChEMBL COMPOUND" is_a: CHEBI:38494 [Term] id: CHEBI:39386 name: noviflumuron def: "A benzoylurea insecticide that has formula C17H7Cl2F9N2O3." [] synonym: "N-{[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Noviflumuron" EXACT [ChemIDplus:] synonym: "N-({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "C17H7Cl2F9N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTYGAJLZOJPJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121451-02-3 "CAS Registry Number" xref: ChEMBL:1313878 "ChEMBL COMPOUND" is_a: CHEBI:38494 [Term] id: CHEBI:39387 name: teflubenzuron def: "A benzoylurea insecticide that has formula C14H6Cl2F4N2O2." [] synonym: "Teflubenzuron" EXACT [ChemIDplus:] synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H6Cl2F4N2O2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:852103 "ChEMBL COMPOUND" xref: ChemIDplus:99039-56-2 "CAS Registry Number" xref: ChemIDplus:83121-18-0 "CAS Registry Number" xref: Beilstein:8229925 "Beilstein Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:39388 name: triflumuron def: "A benzoylurea insecticide that has formula C15H10ClF3N2O3." [] synonym: "2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide" RELATED [IUPAC:] synonym: "2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea" RELATED [ChemIDplus:] synonym: "Triflumuron" EXACT [ChemIDplus:] synonym: "C15H10ClF3N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XAIPTRIXGHTTNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:918263 "ChEMBL COMPOUND" xref: ChemIDplus:2776684 "Beilstein Registry Number" xref: ChemIDplus:64628-44-0 "CAS Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:63249 name: (Z)-2-methylureidoperacrylic acid def: "The peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group." [] synonym: "(Z)-2-methyl-ureidoperacrylic acid" RELATED [UniProt:] synonym: "(2Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-methyl-ureidoacrylate peracid" RELATED [SUBMITTER:] synonym: "C5H8N2O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C\\NC(N)=O)C(=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=GHIKATUDZMBUJC-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20400551 "PubMed citation" is_a: CHEBI:52094 is_a: CHEBI:47857 relationship: has_functional_parent CHEBI:25219 [Term] id: CHEBI:63451 name: BGJ-398 def: "A member of the class of ureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor." [] synonym: "NVP-BGJ398" RELATED [ChEBI:] synonym: "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "BGJ398" RELATED [ChEBI:] synonym: "C26H31Cl2N7O3" RELATED FORMULA [ChEBI:] synonym: "CCN1CCN(CC1)c1ccc(Nc2cc(ncn2)N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=QADPYRIHXKWUSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:12512466 "Reaxys Registry Number" xref: ChEMBL:1293367 "ChEMBL COMPOUND" xref: CiteXplore:21936542 "PubMed citation" is_a: CHEBI:47857 is_a: CHEBI:38338 is_a: CHEBI:46848 is_a: CHEBI:46845 is_a: CHEBI:36683 relationship: has_role CHEBI:63457 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63448 name: PD173074 def: "A member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor." [] synonym: "1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "PD 173074" RELATED [ChEBI:] synonym: "PD-173074" RELATED [ChEBI:] synonym: "C28H41N7O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=DXCUKNQANPLTEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10130688 "Reaxys Registry Number" xref: CiteXplore:19955487 "PubMed citation" xref: ChEMBL:417955 "ChEMBL COMPOUND" xref: CiteXplore:19903855 "PubMed citation" is_a: CHEBI:38932 is_a: CHEBI:47857 is_a: CHEBI:50996 relationship: has_role CHEBI:63457 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63799 name: 4-hydroxytolbutamide def: "A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position." [] synonym: "Methylhydroxytolbutamide" RELATED [ChemIDplus:] synonym: "Hydroxytolbutamide" RELATED [ChemIDplus:] synonym: "Hydroxymethyltolbutamide" RELATED [ChemIDplus:] synonym: "N-(butylcarbamoyl)-4-(hydroxymethyl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Butyl-3-(4-hydroxymethylphenyl)sulfonylurea" RELATED [ChemIDplus:] synonym: "C12H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJRHYONYKZIRPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5719-85-7 "CAS Registry Number" xref: CiteXplore:16493553 "PubMed citation" xref: HMDB:HMDB06408 "HMDB" xref: Reaxys:2867981 "Reaxys Registry Number" is_a: CHEBI:35358 is_a: CHEBI:47857 relationship: has_role CHEBI:25212 is_a: CHEBI:22743 [Term] id: CHEBI:9678 name: tribenuron methyl alt_id: CHEBI:39705 def: "A carboxylic ester that is the methyl ester of tribenuron." [] synonym: "Tribenuron methyl ester" RELATED [ChemIDplus:] synonym: "Sulfmethmeton-methyl" RELATED [ChemIDplus:] synonym: "methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate" RELATED [ChEBI:] synonym: "Tribenuron methyl" EXACT [KEGG COMPOUND:] synonym: "Tribenuron-methyl" RELATED [KEGG COMPOUND:] synonym: "methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE" RELATED [PDBeChem:] synonym: "C15H17N5O6S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VLCQZHSMCYCDJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:792130 "ChEMBL COMPOUND" xref: CiteXplore:22217454 "PubMed citation" xref: CiteXplore:21277578 "PubMed citation" xref: CiteXplore:21637929 "PubMed citation" xref: KEGG COMPOUND:C10962 "KEGG COMPOUND" xref: Reaxys:7447730 "Reaxys Registry Number" xref: CiteXplore:20048324 "PubMed citation" xref: KEGG COMPOUND:101200-48-0 "CAS Registry Number" xref: ChemIDplus:101200-48-0 "CAS Registry Number" xref: CiteXplore:21983197 "PubMed citation" xref: PDBeChem:1TB "PDBeChem" is_a: CHEBI:47857 is_a: CHEBI:33308 relationship: has_role CHEBI:24527 is_a: CHEBI:38177 [Term] id: CHEBI:64127 name: 1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea def: "An organochlorine compound that consists of urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively." [] synonym: "1-(4-chlorophenyl)-3-[4-methyl-2-(2-thienyl)-1,3-thiazol-5-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12ClN3OS2" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12ClN3OS2/c1-9-13(22-14(17-9)12-3-2-8-21-12)19-15(20)18-11-6-4-10(16)5-7-11/h2-8H,1H3,(H2,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SAOMAGDAEMIKQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26961 is_a: CHEBI:36820 is_a: CHEBI:38418 is_a: CHEBI:47857 is_a: CHEBI:36683 [Term] id: CHEBI:3423 name: carmustine def: "An urea that has formula C5H9Cl2N3O2." [] synonym: "N,N'-Bis(2-chloroethyl)-N-nitrosourea" RELATED [ChemIDplus:] synonym: "Bicnu (TN)" RELATED [KEGG DRUG:] synonym: "Gliadel" RELATED [ChemIDplus:] synonym: "1,3-bis(2-chloroethyl)-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "Carmustine" EXACT [KEGG DRUG:] synonym: "C5H9Cl2N3O2" RELATED FORMULA [KEGG DRUG:] synonym: "ClCCNC(=O)N(CCCl)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:110840 "ChEMBL COMPOUND" xref: KEGG DRUG:D00254 "KEGG DRUG" xref: KEGG DRUG:154-93-8 "CAS Registry Number" xref: ChemIDplus:154-93-8 "CAS Registry Number" xref: Wikipedia:Carmustine "Wikipedia" relationship: has_role CHEBI:22333 is_a: CHEBI:47857 [Term] id: CHEBI:31654 name: gliclazide def: "An urea that has formula C15H21N3O3S." [] synonym: "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glimicron" RELATED [ChemIDplus:] synonym: "Gliclazide" EXACT [ChemIDplus:] synonym: "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "C15H21N3O3S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=BOVGTQGAOIONJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:21187-98-4 "CAS Registry Number" xref: Beilstein:1657836 "Beilstein Registry Number" xref: KEGG DRUG:D01599 "KEGG DRUG" xref: ChemIDplus:21187-98-4 "CAS Registry Number" xref: ChEMBL:446895 "ChEMBL COMPOUND" relationship: has_role CHEBI:35526 is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:10112 name: zileuton def: "A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma." [] synonym: "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea" RELATED [ChEBI:] synonym: "Leutrol" RELATED [ChemIDplus:] synonym: "Zileuton" EXACT [KEGG DRUG:] synonym: "Zyflo" RELATED BRAND_NAME [KEGG DRUG:] synonym: "zileuton" RELATED INN [ChemIDplus:] synonym: "zileutonum" RELATED INN [ChemIDplus:] synonym: "1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea" RELATED [ChEBI:] synonym: "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea" RELATED [ChemIDplus:] synonym: "C11H12N2O2S" RELATED FORMULA [KEGG DRUG:] synonym: "CC(N(O)C(N)=O)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00414 "KEGG DRUG" xref: CiteXplore:20204486 "PubMed citation" xref: Wikipedia:Zileuton "Wikipedia" xref: KEGG DRUG:111406-87-2 "CAS Registry Number" xref: CiteXplore:19309543 "PubMed citation" xref: CiteXplore:20436887 "PubMed citation" xref: ChEMBL:109217 "ChEMBL COMPOUND" xref: ChemIDplus:111406-87-2 "CAS Registry Number" xref: Reaxys:4869674 "Reaxys Registry Number" xref: CiteXplore:19645854 "PubMed citation" xref: DrugBank:DB00744 "DrugBank" relationship: has_parent_hydride CHEBI:35858 is_a: CHEBI:47857 is_a: CHEBI:38836 relationship: has_role CHEBI:64964 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:49167 [Term] id: CHEBI:16481 name: N-(hydroxymethyl)urea alt_id: CHEBI:12536 alt_id: CHEBI:21483 alt_id: CHEBI:7097 def: "An urea that has formula C2H6N2O2." [] synonym: "methylol urea" RELATED [ChemIDplus:] synonym: "1-(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "methylolurea" RELATED [ChemIDplus:] synonym: "mono(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "monomethylolurea" RELATED [ChemIDplus:] synonym: "(hydroxymethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Hydroxymethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGLHLAESQEWCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1743129 "Beilstein Registry Number" xref: ChemIDplus:1000-82-4 "CAS Registry Number" xref: Gmelin:693876 "Gmelin Registry Number" xref: KEGG COMPOUND:C06384 "KEGG COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:9889 name: urea-1-carboxylic acid def: "An urea that has formula C2H4N2O3." [] synonym: "(aminocarbonyl)carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Urea-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Allophanate" RELATED [KEGG COMPOUND:] synonym: "allophanic acid" RELATED [UniProt:] synonym: "Allophanic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=AVWRKZWQTYIKIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756623 "Beilstein Registry Number" xref: KEGG COMPOUND:C01010 "KEGG COMPOUND" xref: ChemIDplus:625-78-5 "CAS Registry Number" is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:15832 [Term] id: CHEBI:48083 name: carbamoylcarbamoyl group relationship: is_substituent_group_from CHEBI:9889 is_a: CHEBI:33456 [Term] id: CHEBI:15832 name: urea-1-carboxylate alt_id: CHEBI:15293 alt_id: CHEBI:27219 def: "An urea that has formula C2H3N2O3." [] synonym: "(aminocarbonyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVWRKZWQTYIKIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01010 "KEGG COMPOUND" xref: ChEBI:c0777 "UM-BBD compID" is_a: CHEBI:47857 relationship: is_conjugate_base_of CHEBI:9889 [Term] id: CHEBI:26831 name: N,N''-sulfonyldiurea def: "A sulfuric amide that has formula C2H6N4O4S." [] synonym: "N,N''-Sulfonylbisurea" RELATED [ChemIDplus:] synonym: "N,N''-sulfonyldiurea" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonylurea" RELATED [ChEBI:] synonym: "Sulfonylurea" RELATED [ChemIDplus:] synonym: "C2H6N4O4S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NS(=O)(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NRCPVGIMMWPWGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35507-37-0 "CAS Registry Number" relationship: has_role CHEBI:22180 is_a: CHEBI:38038 is_a: CHEBI:47857 [Term] id: CHEBI:5383 name: glimepiride def: "An urea that has formula C24H34N4O5S." [] synonym: "Glimepiride" EXACT [KEGG COMPOUND:] synonym: "Amaryl" RELATED [ChemIDplus:] synonym: "1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea" RELATED [ChemIDplus:] synonym: "C24H34N4O5S" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=WIGIZIANZCJQQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93479-97-1 "CAS Registry Number" xref: ChEMBL:348357 "ChEMBL COMPOUND" xref: KEGG COMPOUND:93479-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C07669 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:28052 name: acetohexamide alt_id: CHEBI:22175 alt_id: CHEBI:2395 def: "An urea that has formula C15H20N2O4S." [] synonym: "Dymelor" RELATED [ChemIDplus:] synonym: "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea" RELATED [ChemIDplus:] synonym: "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "Acetohexamide" EXACT [KEGG COMPOUND:] synonym: "4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:968-81-0 "CAS Registry Number" xref: ChEMBL:554070 "ChEMBL COMPOUND" xref: Wikipedia:Acetohexamide "Wikipedia" xref: Beilstein:2225115 "Beilstein Registry Number" xref: KEGG COMPOUND:968-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C06806 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:36957 name: selenourea def: "An urea that has formula CH4N2Se." [] synonym: "selenourea" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NC(Se)NH2" RELATED [ChEBI:] synonym: "Selenoharnstoff" RELATED [ChEBI:] synonym: "2-selenourea" RELATED [ChemIDplus:] synonym: "carbamimidoselenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH4N2Se" RELATED FORMULA [ChEBI:] synonym: "NC(N)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKVLICPFCEZOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:630-10-4 "CAS Registry Number" xref: Beilstein:1734744 "Beilstein Registry Number" xref: NIST Chemistry WebBook:630-10-4 "CAS Registry Number" xref: Gmelin:239756 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:16199 is_a: CHEBI:47857 is_a: CHEBI:64708 [Term] id: CHEBI:36946 name: thiourea alt_id: CHEBI:46065 alt_id: CHEBI:29331 alt_id: CHEBI:35015 def: "The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur." [] synonym: "thiocarbamide" RELATED [NIST Chemistry WebBook:] synonym: "carbonothioic diamide" RELATED [IUPAC:] synonym: "Thiokarbamid" RELATED [ChEBI:] synonym: "aminothiocarboxamide" RELATED [ChEBI:] synonym: "aminothioamide" RELATED [ChEBI:] synonym: "2-thiourea" RELATED [ChemIDplus:] synonym: "thiocarbonic acid diamide" RELATED [ChemIDplus:] synonym: "Thiocarbamid" RELATED [ChEBI:] synonym: "Thioharnstoff" RELATED [ChEBI:] synonym: "THIOUREA" EXACT [PDBeChem:] synonym: "thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "tu" RELATED [IUPAC:] synonym: "H2NC(S)NH2" RELATED [ChEBI:] synonym: "Thiourea" EXACT [KEGG COMPOUND:] synonym: "CH4N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605327 "Beilstein Registry Number" xref: Patent:US2393917 "Patent" xref: Gmelin:1604 "Gmelin Registry Number" xref: Patent:US2560596 "Patent" xref: ChEMBL:529993 "ChEMBL COMPOUND" xref: Reaxys:605327 "Reaxys Registry Number" xref: Wikipedia:Thiourea "Wikipedia" xref: Patent:US2357149 "Patent" xref: CiteXplore:12102173 "PubMed citation" xref: ChemIDplus:62-56-6 "CAS Registry Number" xref: Patent:US2552584 "Patent" xref: Patent:US2173067 "Patent" xref: PDBeChem:TOU "PDBeChem" xref: NIST Chemistry WebBook:62-56-6 "CAS Registry Number" xref: KEGG COMPOUND:C14415 "KEGG COMPOUND" xref: KEGG COMPOUND:62-56-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:36958 relationship: has_functional_parent CHEBI:16199 is_a: CHEBI:47857 is_a: CHEBI:51276 relationship: has_role CHEBI:23240 relationship: has_role CHEBI:22586 is_a: CHEBI:64708 [Term] id: CHEBI:34391 name: (4-bromophenyl)thiourea def: "A thiourea that has formula C7H7BrN2S." [] synonym: "4-bromophenyl thiourea" RELATED [ChemIDplus:] synonym: "4-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "1-(4-bromophenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-bromophenyl)-2-thiourea" RELATED [ChemIDplus:] synonym: "(4-bromophenyl)thiourea" EXACT [ChemIDplus:] synonym: "p-bromophenylthiourea" RELATED [ChemIDplus:] synonym: "N-p-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "C7H7BrN2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=S)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVQULNOKCOGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14644 "KEGG COMPOUND" xref: ChemIDplus:2646-30-2 "CAS Registry Number" xref: ChemIDplus:2361884 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36946 is_a: CHEBI:51276 [Term] id: CHEBI:48225 name: carbamothioyl group relationship: is_substituent_group_from CHEBI:36946 is_a: CHEBI:33456 [Term] id: CHEBI:5441 name: glyburide def: "An urea that has formula C23H28ClN3O5S." [] synonym: "glibenclamidum" RELATED INN [DrugBank:] synonym: "Diabeta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "glibenclamide" RELATED INN [KEGG DRUG:] synonym: "Glynase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Glyburide" EXACT [KEGG COMPOUND:] synonym: "Micronase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "glibenclamida" RELATED INN [DrugBank:] synonym: "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" RELATED [ChemIDplus:] synonym: "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07022 "KEGG COMPOUND" xref: ChemIDplus:10238-21-8 "CAS Registry Number" xref: Patent:NL6610580 "Patent" xref: KEGG COMPOUND:10238-21-8 "CAS Registry Number" xref: KEGG DRUG:D00336 "KEGG DRUG" xref: Patent:NL6603398 "Patent" xref: Patent:US3454635 "Patent" xref: Wikipedia:Glyburide "Wikipedia" xref: Beilstein:2230085 "Beilstein Registry Number" xref: DrugBank:DB01016 "DrugBank" xref: ChEMBL:105582 "ChEMBL COMPOUND" relationship: has_role CHEBI:35526 is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:27999 name: tolbutamide alt_id: CHEBI:9616 alt_id: CHEBI:27019 def: "A urea that consists of 1-butylurea having a tosyl group attached at the 3-position." [] synonym: "Tolylsulfonylbutylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-Butyl-N'-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "3-(p-Tolyl-4-sulfonyl)-1-butylurea" RELATED [ChemIDplus:] synonym: "tolbutamida" RELATED INN [ChemIDplus:] synonym: "N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea" RELATED [NIST Chemistry WebBook:] synonym: "1-Butyl-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-Butyl-N'-(4-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "Orinase (TN)" RELATED [KEGG DRUG:] synonym: "tolbutamide" RELATED INN [ChemIDplus:] synonym: "1-p-Toluenesulfonyl-3-butylurea" RELATED [ChemIDplus:] synonym: "N-(4-Methylphenylsulfonyl)-N'-butylurea" RELATED [ChemIDplus:] synonym: "N-n-Butyl-N'-tosylurea" RELATED [ChemIDplus:] synonym: "N-Butyl-N'-p-toluenesulfonylurea" RELATED [ChemIDplus:] synonym: "1-Butyl-3-(p-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-(4-Methylbenzenesulfonyl)-N'-butylurea" RELATED [ChemIDplus:] synonym: "tolbutamidum" RELATED INN [ChemIDplus:] synonym: "N-(p-Methylbenzenesulfonyl)-N'-butylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Butyl-3-tosylurea" RELATED [ChemIDplus:] synonym: "Tolbutamide" EXACT [KEGG COMPOUND:] synonym: "C12H18N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15207658 "PubMed citation" xref: CiteXplore:20880646 "PubMed citation" xref: Patent:DE1066575 "Patent" xref: DrugBank:DB01124 "DrugBank" xref: CiteXplore:11840346 "PubMed citation" xref: CiteXplore:15620874 "PubMed citation" xref: CiteXplore:12042355 "PubMed citation" xref: CiteXplore:22028182 "PubMed citation" xref: Wikipedia:Tolbutamide "Wikipedia" xref: KEGG DRUG:D00380 "KEGG DRUG" xref: NIST Chemistry WebBook:64-77-7 "CAS Registry Number" xref: CiteXplore:15655519 "PubMed citation" xref: CiteXplore:22079696 "PubMed citation" xref: CiteXplore:21757329 "PubMed citation" xref: CiteXplore:21827497 "PubMed citation" xref: ChEMBL:146726 "ChEMBL COMPOUND" xref: Reaxys:1984428 "Reaxys Registry Number" xref: CiteXplore:16290322 "PubMed citation" xref: CiteXplore:21535124 "PubMed citation" xref: CiteXplore:21178111 "PubMed citation" xref: CiteXplore:21193530 "PubMed citation" xref: CiteXplore:21471135 "PubMed citation" xref: CiteXplore:12355256 "PubMed citation" xref: CiteXplore:16426753 "PubMed citation" xref: CiteXplore:21831467 "PubMed citation" xref: Patent:GB808071 "Patent" xref: CiteXplore:11911494 "PubMed citation" xref: CiteXplore:21712613 "PubMed citation" xref: Patent:US2968158 "Patent" xref: ChemIDplus:64-77-7 "CAS Registry Number" xref: CiteXplore:11835228 "PubMed citation" xref: CiteXplore:15317941 "PubMed citation" xref: CiteXplore:19059420 "PubMed citation" xref: KEGG COMPOUND:C07148 "KEGG COMPOUND" xref: KEGG COMPOUND:64-77-7 "CAS Registry Number" is_a: CHEBI:35358 is_a: CHEBI:47857 relationship: has_role CHEBI:35526 relationship: has_role CHEBI:50509 [Term] id: CHEBI:38214 name: monuron def: "An urea that has formula C9H11ClN2O." [] synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" RELATED [IUPAC:] synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" RELATED [NIST Chemistry WebBook:] synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "CMU" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11ClN2O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:553517 "ChEMBL COMPOUND" xref: Beilstein:2097922 "Beilstein Registry Number" xref: ChemIDplus:150-68-5 "CAS Registry Number" xref: NIST Chemistry WebBook:150-68-5 "CAS Registry Number" relationship: has_role CHEBI:24527 is_a: CHEBI:47857 [Term] id: CHEBI:15676 name: allantoin alt_id: CHEBI:13761 alt_id: CHEBI:2594 alt_id: CHEBI:22354 def: "An imidazolidine-2,4-dione that is hydantoin in which a carbamoyl group is attached to the exocyclic nitrogen." [] synonym: "4-ureido-2,5-imidazolidinedione" RELATED [HMDB:] synonym: "N-(2,5-dioxoimidazolidin-4-yl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ureido-2,4-imidazolidindione" RELATED [ChemIDplus:] synonym: "N-(2,5-Dioxo-4-imidazolidinyl)urea" RELATED [HMDB:] synonym: "2,5-Dioxo-4-imidazolidinyl-urea" RELATED [NIST Chemistry WebBook:] synonym: "(2,5-Dioxo-4-imidazolidinyl)urea" RELATED [ChemIDplus:] synonym: "allantoin" EXACT [UniProt:] synonym: "5-Ureidohydantoin" RELATED [KEGG COMPOUND:] synonym: "Glyoxyldiureide" RELATED [KEGG COMPOUND:] synonym: "Allantoin" EXACT [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14619112 "PubMed citation" xref: ChEMBL:691623 "ChEMBL COMPOUND" xref: Reaxys:83514 "Reaxys Registry Number" xref: ChemIDplus:97-59-6 "CAS Registry Number" xref: MetaCyc:ALLANTOIN "MetaCyc" xref: CiteXplore:11157020 "PubMed citation" xref: KEGG DRUG:D00121 "KEGG DRUG" xref: Wikipedia:Allantoin "Wikipedia" xref: HMDB:HMDB00462 "HMDB" xref: NIST Chemistry WebBook:97-59-6 "CAS Registry Number" xref: Patent:US2158098 "Patent" xref: KEGG COMPOUND:C01551 "KEGG COMPOUND" xref: KEGG COMPOUND:97-59-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:27612 is_a: CHEBI:47857 relationship: has_role CHEBI:26619 is_a: CHEBI:24628 [Term] id: CHEBI:15677 name: (R)-(-)-allantoin alt_id: CHEBI:298 alt_id: CHEBI:18640 alt_id: CHEBI:10962 def: "An optically active form of allantoin having (R)-(-)-configuration." [] synonym: "N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(R)(-)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:83512 "Reaxys Registry Number" xref: MetaCyc:R--ALLANTOIN "MetaCyc" xref: KEGG COMPOUND:C02348 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15678 is_a: CHEBI:15676 [Term] id: CHEBI:15678 name: (S)-(+)-allantoin alt_id: CHEBI:11024 alt_id: CHEBI:18724 alt_id: CHEBI:366 def: "An optically active form of allantoin having (S)-(+)-configuration." [] synonym: "N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(S)(+)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:S-ALLANTOIN "MetaCyc" xref: Reaxys:83513 "Reaxys Registry Number" xref: ChEMBL:792430 "ChEMBL COMPOUND" xref: PDBeChem:3AL "PDBeChem" xref: KEGG COMPOUND:C02350 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15677 is_a: CHEBI:15676 [Term] id: CHEBI:30837 name: allantoic acid alt_id: CHEBI:22353 alt_id: CHEBI:2593 def: "An urea that has formula C4H8N4O4." [] synonym: "bis(carbamoylamino)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(aminocarbonyl)amino]acetic acid" RELATED [ChEBI:] synonym: "diureidoacetic acid" RELATED [ChemIDplus:] synonym: "Allantoic acid" EXACT [KEGG COMPOUND:] synonym: "C4H8N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1790227 "Beilstein Registry Number" xref: Gmelin:240954 "Gmelin Registry Number" xref: ChemIDplus:99-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C00499 "KEGG COMPOUND" xref: KEGG COMPOUND:99-16-1 "CAS Registry Number" is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:17536 [Term] id: CHEBI:27580 name: 5-ureidoimidazole-4-carboxylic acid alt_id: CHEBI:2126 alt_id: CHEBI:20631 def: "An imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position." [] synonym: "5-(carbamoylamino)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ureido-4-imidazole carboxylate" RELATED [KEGG COMPOUND:] synonym: "4-Ureido-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PQSKWIHIUOGLHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10653 "Beilstein Registry Number" xref: KEGG COMPOUND:C05515 "KEGG COMPOUND" is_a: CHEBI:38306 is_a: CHEBI:47857 [Term] id: CHEBI:19924 name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea relationship: has_role CHEBI:26089 is_a: CHEBI:36683 is_a: CHEBI:47857 [Term] id: CHEBI:42946 name: glycoluril alt_id: CHEBI:37082 alt_id: CHEBI:42940 def: "An azabicycloalkane that has formula C4H6N4O2." [] synonym: "diurea glyoxalate" RELATED [ChemIDplus:] synonym: "glycoluril" EXACT [ChemIDplus:] synonym: "acetylene carbamide" RELATED [NIST Chemistry WebBook:] synonym: "glyoxalbiuret" RELATED [ChemIDplus:] synonym: "acetyleneurea" RELATED [ChemIDplus:] synonym: "acetylenediureine" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "glyoxaldiureine" RELATED [NIST Chemistry WebBook:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2NC(=O)NC2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:496-46-8 "CAS Registry Number" xref: Beilstein:128826 "Beilstein Registry Number" xref: NIST Chemistry WebBook:496-46-8 "CAS Registry Number" is_a: CHEBI:38295 is_a: CHEBI:47857 [Term] id: CHEBI:51449 name: glycoluril residue synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl group" RELATED [ChEBI:] synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51444 relationship: is_substituent_group_from CHEBI:42946 [Term] id: CHEBI:51448 name: cis-glycoluril residue synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" RELATED [ChEBI:] synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl" RELATED [ChEBI:] synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51449 relationship: is_substituent_group_from CHEBI:37083 [Term] id: CHEBI:51431 name: cucurbituril def: "A macrocycle consisting of repeating 2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl (glycoluril) units linked by methylene groups. The number of glycoluril units in the macrocycle is denoted by the \"n\" in cucurbit[n]uril name." [] synonym: "cucurbit[n]urils" RELATED [ChEBI:] synonym: "cucurbiturile" RELATED [ChEBI:] synonym: "cucurbit[n]uril" RELATED [ChEBI:] synonym: "CB[n]" RELATED [ChEBI:] synonym: "cucurbiturilo" RELATED [ChEBI:] is_a: CHEBI:51430 relationship: has_part CHEBI:51448 [Term] id: CHEBI:51432 name: cucurbit[6]uril def: "A cucurbituril that has formula C36H36N24O12." [] synonym: "cucurbituril" RELATED [ChemIDplus:] synonym: "dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno(1',6':5,6,7)cycloocta(1,2,3-gh:1',2',3'-g'h')cycloocta(1,2,3-cd:5,6,7-c'd')dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone" RELATED [ChEBI:] synonym: "CB[6]" RELATED [ChEBI:] synonym: "C36H36N24O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-" RELATED InChI [ChEBI:] synonym: "InChIKey=MSBXTPRURXJCPF-DQWIULQBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4933186 "Beilstein Registry Number" xref: ChemIDplus:80262-44-8 "CAS Registry Number" xref: Gmelin:1445189 "Gmelin Registry Number" xref: Gmelin:1445227 "Gmelin Registry Number" is_a: CHEBI:51431 [Term] id: CHEBI:51442 name: perhydroxycucurbit[6]uril def: "A substituted cucurbituril that has formula C36H36N24O24." [] synonym: "C36H36N24O24" RELATED FORMULA [ChEBI:] synonym: "O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36N24O24/c61-13-37-1-38-14(62)40-3-46-18(66)50-8-54-22(70)58-11-57-21(69)53-7-49-17(65)45-2-39(13)27(75)25(37,73)41-4-42-16(64)44(28(40,76)26(38,42)74)6-48-20(68)52(32(50,80)30(46,48)78)10-56-24(72)60(36(58,84)34(54,56)82)12-59-23(71)55(33(53,81)35(57,59)83)9-51-19(67)47(5-43(27)15(41)63)29(45,77)31(49,51)79/h73-84H,1-12H2/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXAHGJVOABRF-VROCLDNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9544391 "Beilstein Registry Number" is_a: CHEBI:51443 relationship: has_functional_parent CHEBI:51432 [Term] id: CHEBI:51433 name: cucurbit[8]uril def: "A cucurbituril that has formula C48H48N32O16." [] synonym: "CB[8]" RELATED [ChEBI:] synonym: "C48H48N32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-" RELATED InChI [ChEBI:] synonym: "InChIKey=CONWISUOKHSUDR-LBCLZKRDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8895183 "Beilstein Registry Number" xref: Gmelin:1667104 "Gmelin Registry Number" is_a: CHEBI:51431 [Term] id: CHEBI:51434 name: cucurbit[7]uril def: "A cucurbituril that has formula C42H42N28O14." [] synonym: "CB[7]" RELATED [ChEBI:] synonym: "C42H42N28O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDOBFUIMGBWEAB-XGFHMVPTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9038507 "Beilstein Registry Number" xref: Gmelin:2047207 "Gmelin Registry Number" is_a: CHEBI:51431 [Term] id: CHEBI:51436 name: cucurbit[7]uril--oxaliplatin def: "A cucurbituril clathrate that has formula C50H56N30O18Pt." [] synonym: "cucurbit[7]uril--oxaliplatin complex (1:1)" RELATED [ChEBI:] synonym: "C50H56N30O18Pt" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1.[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H42N28O14.C6H14N2.C2H2O4.Pt/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h15-28H,1-14H2;5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+2/p-2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;5-,6-;;/m.1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSXRTFYXDINGDM-YBQCJDBMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:51437 relationship: has_part CHEBI:31941 relationship: has_part CHEBI:51434 [Term] id: CHEBI:51435 name: cucurbit[5]uril def: "A cucurbituril that has formula C30H30N20O10." [] synonym: "CB[5]" RELATED [ChEBI:] synonym: "C30H30N20O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=VKSVEHYLRGITRK-QVQDFVARSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9036846 "Beilstein Registry Number" xref: Gmelin:2632103 "Gmelin Registry Number" is_a: CHEBI:51431 [Term] id: CHEBI:51441 name: cucurbit[5]uril--cucurbit[10]uril def: "A cucurbituril clathrate that has formula C90H90N60O30." [] synonym: "cucurbit[5]uril--cucurbit[10]uril complex (1:1)" RELATED [ChEBI:] synonym: "C90H90N60O30" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h21-40H,1-20H2;11-20H,1-10H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-;11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=PKGYPSDXRRISTA-HSAXTXBVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10773873 "Beilstein Registry Number" is_a: CHEBI:51437 relationship: has_part CHEBI:51439 relationship: has_part CHEBI:51435 [Term] id: CHEBI:51439 name: cucurbit[10]uril def: "A cucurbituril that has formula C60H60N40O20." [] synonym: "CB[10]" RELATED [ChEBI:] synonym: "C60H60N40O20" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-" RELATED InChI [ChEBI:] synonym: "InChIKey=AJJRSBHJPIUSSF-YUMGADRSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10773716 "Beilstein Registry Number" is_a: CHEBI:51431 [Term] id: CHEBI:37083 name: cis-glycoluril def: "A glycoluril that has formula C4H6N4O2." [] synonym: "cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "GLYCOLURIL" RELATED [PDBeChem:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-XIXRPRMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5153 "Beilstein Registry Number" xref: PDBeChem:GLL "PDBeChem" is_a: CHEBI:42946 [Term] id: CHEBI:37085 name: trans-glycoluril def: "A glycoluril that has formula C4H6N4O2." [] synonym: "trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-IJWZVTFUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:42946 [Term] id: CHEBI:16691 name: dethiobiotin alt_id: CHEBI:4457 alt_id: CHEBI:23649 alt_id: CHEBI:14132 def: "A hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position." [] synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Desthiobiotin" RELATED [KEGG COMPOUND:] synonym: "Dethiobiotin" EXACT [KEGG COMPOUND:] synonym: "C10H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1NC(=O)NC1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:177518 "Beilstein Registry Number" xref: KEGG COMPOUND:533-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C01909 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:25384 is_a: CHEBI:47857 is_a: CHEBI:55370 relationship: is_conjugate_acid_of CHEBI:57861 [Term] id: CHEBI:42280 name: (4R,5S)-dethiobiotin alt_id: CHEBI:36990 alt_id: CHEBI:42279 def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "desthiobiotin" RELATED [ChemIDplus:] synonym: "d-dethiobiotin" RELATED [ChemIDplus:] synonym: "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-dethiobiotin" RELATED [ChemIDplus:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:794731 "ChEMBL COMPOUND" xref: Beilstein:84958 "Beilstein Registry Number" xref: ChemIDplus:533-48-2 "CAS Registry Number" is_a: CHEBI:16691 relationship: is_enantiomer_of CHEBI:37000 [Term] id: CHEBI:36998 name: (4R,5R)-dethiobiotin def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:958699 "Beilstein Registry Number" is_a: CHEBI:16691 [Term] id: CHEBI:37000 name: (4S,5R)-dethiobiotin def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "6-[(4S,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-SFYZADRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:958698 "Beilstein Registry Number" is_a: CHEBI:16691 relationship: is_enantiomer_of CHEBI:42280 [Term] id: CHEBI:35847 name: tenidap def: "A thiophene that has formula C14H9ClN2O3S." [] synonym: "(3Z)-5-chloro-3-[hydroxy(2-thienyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-Chloro-3-(alpha-hydroxy-2-thenylidene)-2-oxo-1-indolinecarboxamide" RELATED [ChemIDplus:] synonym: "Tenidap" EXACT [ChemIDplus:] synonym: "C14H9ClN2O3S" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=LXIKEPCNDFVJKC-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120210-48-2 "CAS Registry Number" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35544 is_a: CHEBI:24828 is_a: CHEBI:47857 is_a: CHEBI:26961 is_a: CHEBI:36683 [Term] id: CHEBI:37001 name: imidazolidin-2-one def: "An imidazolidinone that has formula C3H6N2O." [] synonym: "2-imidazolidinone" RELATED [NIST Chemistry WebBook:] synonym: "2-imidazolidone" RELATED [NIST Chemistry WebBook:] synonym: "imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "monoethyleneurea" RELATED [ChemIDplus:] synonym: "2-oxoimidazolidine" RELATED [NIST Chemistry WebBook:] synonym: "1,3-ethyleneurea" RELATED [ChemIDplus:] synonym: "imidazolid-2-one" RELATED [NIST Chemistry WebBook:] synonym: "ethylene urea" RELATED [ChemIDplus:] synonym: "N,N'-ethyleneurea" RELATED [NIST Chemistry WebBook:] synonym: "2-oxomidazolidine" RELATED [ChemIDplus:] synonym: "ethyleneurea" RELATED [ChemIDplus:] synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] synonym: "O=C1NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=YAMHXTCMCPHKLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120-93-4 "CAS Registry Number" xref: Beilstein:106252 "Beilstein Registry Number" xref: Patent:US3242044 "Patent" xref: NIST Chemistry WebBook:120-93-4 "CAS Registry Number" xref: Gmelin:100867 "Gmelin Registry Number" xref: ChEMBL:110050 "ChEMBL COMPOUND" is_a: CHEBI:47857 is_a: CHEBI:55370 [Term] id: CHEBI:31501 name: dimorpholamine is_a: CHEBI:38785 is_a: CHEBI:47857 [Term] id: CHEBI:39416 name: N-benzoylurea def: "An urea that has formula C8H8N2O2." [] synonym: "Benzoylurea" RELATED [ChemIDplus:] synonym: "N-(aminocarbonyl)benzamide" RELATED [ChemIDplus:] synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Benzoylurea" RELATED [ChemIDplus:] synonym: "C8H8N2O2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYILSDLIGTCOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:614-22-2 "CAS Registry Number" xref: Beilstein:2045538 "Beilstein Registry Number" is_a: CHEBI:47857 [Term] id: CHEBI:39374 name: fluazuron def: "An organofluorine acaricide that has formula C20H10Cl2F5N3O3." [] synonym: "1-(4-chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "Fluazuron" EXACT [ChemIDplus:] synonym: "N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H10Cl2F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=YOWNVPAUWYHLQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:746394 "ChEMBL COMPOUND" xref: ChemIDplus:86811-58-7 "CAS Registry Number" relationship: has_role CHEBI:39316 is_a: CHEBI:38806 relationship: has_functional_parent CHEBI:39416 is_a: CHEBI:38657 [Term] id: CHEBI:39879 name: 1-(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)urea is_a: CHEBI:46732 is_a: CHEBI:38260 is_a: CHEBI:26410 is_a: CHEBI:47857 [Term] id: CHEBI:40612 name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:41994 name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:42082 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:39716 name: (4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:39583 name: N-(1H-benzimidazol-2-yl)-3-[(3-\{3-[(1H-benzimidazol-2-ylamino)carbonyl]benzyl\}-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl]benzamide is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:22702 is_a: CHEBI:22715 [Term] id: CHEBI:46492 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:25477 [Term] id: CHEBI:40328 name: 3-\{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl\}-N-1,3-thiazol-2-ylbenzamide is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:22702 is_a: CHEBI:38418 [Term] id: CHEBI:10050 name: XV638 is_a: CHEBI:38418 is_a: CHEBI:47857 is_a: CHEBI:46948 [Term] id: CHEBI:43809 name: (1R)-3-methyl-1-\{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino\}butylboronic acid is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:38269 is_a: CHEBI:25477 [Term] id: CHEBI:40953 name: 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is_a: CHEBI:38785 is_a: CHEBI:26410 is_a: CHEBI:25477 is_a: CHEBI:47857 [Term] id: CHEBI:46326 name: N-(morpholin-4-ylcarbonyl)-N-\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}-L-phenylalaninamide is_a: CHEBI:38785 is_a: CHEBI:25985 is_a: CHEBI:47857 [Term] id: CHEBI:3218 name: buprofezin def: "A thiadiazinane that has formula C16H23N3OS." [] synonym: "2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "Buprofezin" EXACT [KEGG COMPOUND:] synonym: "C16H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C10912 "KEGG COMPOUND" xref: ChemIDplus:1010518 "Beilstein Registry Number" is_a: CHEBI:38781 relationship: has_role CHEBI:39378 is_a: CHEBI:47857 [Term] id: CHEBI:39380 name: (E)-buprofezin def: "A buprofezin that has formula C16H23N3OS." [] synonym: "(2E)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-SAPNQHFASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8324923 "Beilstein Registry Number" is_a: CHEBI:3218 [Term] id: CHEBI:39381 name: (Z)-buprofezin def: "A buprofezin that has formula C16H23N3OS." [] synonym: "(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-VKAVYKQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8625926 "Beilstein Registry Number" xref: ChEMBL:1332083 "ChEMBL COMPOUND" is_a: CHEBI:3218 [Term] id: CHEBI:41203 name: N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl\}morpholine-4-carboxamide is_a: CHEBI:38785 is_a: CHEBI:18379 is_a: CHEBI:47857 [Term] id: CHEBI:41056 name: N-[(1R)-1-[(\{[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl\}sulfonyl)methyl]-2-oxo-2-(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)ethyl]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:55373 [Term] id: CHEBI:42859 name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino\}ethyl]amino\}-2-oxoethyl]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:37143 is_a: CHEBI:38785 [Term] id: CHEBI:41335 name: N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-N-(morpholin-4-ylcarbonyl)-L-phenylalaninamide is_a: CHEBI:25985 is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:22492 [Term] id: CHEBI:44251 name: N-[(1S)-1-[(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)carbonyl]-3-(phenylsulfonyl)]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:38785 [Term] id: CHEBI:41293 name: N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide is_a: CHEBI:47003 is_a: CHEBI:47857 is_a: CHEBI:38785 [Term] id: CHEBI:41825 name: N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N(2)-(phenylcarbamothioyl)-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:47018 is_a: CHEBI:47857 [Term] id: CHEBI:48349 name: carbamoylamino group alt_id: CHEBI:27221 alt_id: CHEBI:48227 synonym: "urea group" RELATED [ChEBI:] synonym: "carbamoylamino" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH-CO-NH2" RELATED [ChEBI:] synonym: "H2N-CO-NH-" RELATED [IUPAC:] synonym: "ureido" RELATED [IUPAC:] synonym: "(aminocarbonyl)amino" RELATED [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] relationship: is_tautomer_of CHEBI:48350 is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:16199 relationship: is_tautomer_of CHEBI:48231 [Term] id: CHEBI:48231 name: [amino(hydroxy)methylidene]amino group synonym: "2-isoureido" RELATED [IUPAC:] synonym: "H2N-C(OH)=N-" RELATED [IUPAC:] synonym: "-N=C(OH)-NH2" RELATED [IUPAC:] synonym: "[amino(hydroxy)methylidene]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16199 relationship: is_tautomer_of CHEBI:48349 relationship: is_tautomer_of CHEBI:48350 is_a: CHEBI:24433 [Term] id: CHEBI:32285 name: ((13)C)urea def: "An urea that has formula CH4N2O." [] synonym: "Urea (13C)" RELATED [KEGG DRUG:] synonym: "Urea C13" RELATED [KEGG DRUG:] synonym: "((13)C)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Helicosol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "CH4N2O" RELATED FORMULA [KEGG DRUG:] synonym: "N[13C](N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01749 "KEGG DRUG" xref: Gmelin:239595 "Gmelin Registry Number" xref: Beilstein:1700364 "Beilstein Registry Number" is_a: CHEBI:16199 [Term] id: CHEBI:26556 name: 1-ribosylimidazolecarboxamide synonym: "1-ribosylimidazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:37293 is_a: CHEBI:29347 [Term] id: CHEBI:28498 name: 5-amino-1-ribofuranosylimidazole-4-carboxamide alt_id: CHEBI:2025 alt_id: CHEBI:20539 is_a: CHEBI:22512 is_a: CHEBI:26556 [Term] id: CHEBI:37290 name: 1-(phosphoribosyl)imidazolecarboxamide synonym: "1-(phosphoribosyl)imidazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26556 is_a: CHEBI:37292 [Term] id: CHEBI:18406 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12102 alt_id: CHEBI:573 alt_id: CHEBI:18966 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C9H15N4O8P." [] synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [KEGG COMPOUND:] synonym: "AICAR" RELATED [KEGG COMPOUND:] synonym: "5-Aminoimidazole-4-carboxamide ribotide" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [ChEBI:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [ChEBI:] synonym: "5-aminoimidazole-4-carboxamide ribotide" RELATED [ChEBI:] synonym: "C9H15N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:585185 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04677 "KEGG COMPOUND" xref: KEGG COMPOUND:3031-94-5 "CAS Registry Number" is_a: CHEBI:37290 is_a: CHEBI:22512 relationship: is_conjugate_acid_of CHEBI:58475 [Term] id: CHEBI:18381 name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12125 alt_id: CHEBI:18967 alt_id: CHEBI:574 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C10H15N4O9P." [] synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "C10H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:58077 "Beilstein Registry Number" xref: ChEMBL:585186 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04734 "KEGG COMPOUND" is_a: CHEBI:37290 relationship: is_conjugate_acid_of CHEBI:58467 [Term] id: CHEBI:18302 name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide alt_id: CHEBI:11194 alt_id: CHEBI:2020 alt_id: CHEBI:20528 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." [] synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)-5-[(5-O-phosphono-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Phosphoribosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOUSHGMTBIIAHR-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04896 "KEGG COMPOUND" is_a: CHEBI:37290 relationship: is_conjugate_acid_of CHEBI:58435 [Term] id: CHEBI:27735 name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:21471 alt_id: CHEBI:12100 alt_id: CHEBI:39698 alt_id: CHEBI:7090 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." [] synonym: "N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide" RELATED [ChEBI:] synonym: "PRFAR" RELATED [ChEBI:] synonym: "5-[(5-O-phosphono-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphono-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Phosphoribulosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLKFNHOCHNCLII-GHVQHMAVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12795595 "PubMed citation" xref: KEGG COMPOUND:C04916 "KEGG COMPOUND" is_a: CHEBI:37290 relationship: is_conjugate_acid_of CHEBI:58525 [Term] id: CHEBI:18319 name: (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid alt_id: CHEBI:572 alt_id: CHEBI:18965 alt_id: CHEBI:11028 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C13H19N4O12P." [] synonym: "(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [KEGG COMPOUND:] synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [ChEBI:] synonym: "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [ChEBI:] synonym: "1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT [UniProt:] synonym: "C13H19N4O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4?,5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQGHJTUZRHGAC-LBGUGVGYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04823 "KEGG COMPOUND" is_a: CHEBI:37290 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:58443 [Term] id: CHEBI:23247 name: cinnamamides is_a: CHEBI:29347 [Term] id: CHEBI:23246 name: cinnamamide is_a: CHEBI:23247 [Term] id: CHEBI:32818 name: N-(4-guanidinobutyl)-4-hydroxycinnamamide alt_id: CHEBI:21470 alt_id: CHEBI:7089 alt_id: CHEBI:12430 alt_id: CHEBI:21469 def: "A cinnamamide that has formula C14H20N4O2." [] synonym: "N-(4-guanidinobutyl)-4-hydroxycinnamamide" EXACT [ChEBI:] synonym: "p-coumarylagmatine" RELATED [ChEBI:] synonym: "coumarylagmatine" RELATED [ChEBI:] synonym: "N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N4O2" RELATED FORMULA [ChEBI:] synonym: "C14H20N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)NCCCCNC(N)=N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIHYQWCLCDMMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2658799 "Beilstein Registry Number" xref: KEGG COMPOUND:C04498 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58644 is_a: CHEBI:23247 [Term] id: CHEBI:25333 name: pretetramide synonym: "pretetramides" RELATED [ChEBI:] is_a: CHEBI:29347 is_a: CHEBI:26895 [Term] id: CHEBI:28464 name: 4-hydroxy-6-methylpretetramide alt_id: CHEBI:1849 alt_id: CHEBI:20385 is_a: CHEBI:25333 [Term] id: CHEBI:27879 name: 6-methylpretetramide alt_id: CHEBI:2217 alt_id: CHEBI:20742 is_a: CHEBI:25333 [Term] id: CHEBI:17460 name: lipoamide alt_id: CHEBI:6491 alt_id: CHEBI:14518 alt_id: CHEBI:25055 def: "A dithiolane that has formula C8H15NOS2." [] synonym: "Thioctamide" RELATED [ChemIDplus:] synonym: "vitamin N" RELATED [ChemIDplus:] synonym: "alpha-lipoic acid amide" RELATED [ChemIDplus:] synonym: "5-(1,2-dithiolan-3-yl)pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipoamide" EXACT [KEGG COMPOUND:] synonym: "Thioctic acid amide" RELATED [KEGG COMPOUND:] synonym: "lipoamide" EXACT [UniProt:] synonym: "C8H15NOS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:122470 "Beilstein Registry Number" xref: Gmelin:1126642 "Gmelin Registry Number" xref: ChemIDplus:940-69-2 "CAS Registry Number" xref: ChEMBL:927783 "ChEMBL COMPOUND" xref: KEGG COMPOUND:940-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C00248 "KEGG COMPOUND" is_a: CHEBI:39192 is_a: CHEBI:29347 [Term] id: CHEBI:27662 name: benzquinamide alt_id: CHEBI:22738 alt_id: CHEBI:3046 def: "A monocarboxylic acid amide that has formula C22H32N2O5." [] synonym: "benzquinamide" RELATED INN [ChEBI:] synonym: "benzquinamide" EXACT [NIST Chemistry WebBook:] synonym: "Emete-Con" RELATED [NIST Chemistry WebBook:] synonym: "2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "Benzchinamid" RELATED [ChEBI:] synonym: "benzquinamida" RELATED INN [ChEBI:] synonym: "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [ChEBI:] synonym: "3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzquinamidum" RELATED INN [ChEBI:] synonym: "benzochinamide" RELATED [ChemIDplus:] synonym: "BZQ" RELATED [NIST Chemistry WebBook:] synonym: "C22H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:502385 "Beilstein Registry Number" xref: KEGG DRUG:D00243 "KEGG DRUG" xref: DrugBank:DB00767 "DrugBank" xref: ChEMBL:775201 "ChEMBL COMPOUND" xref: ChemIDplus:63-12-7 "CAS Registry Number" xref: Wikipedia:Benzquinamide "Wikipedia" xref: NIST Chemistry WebBook:63-12-7 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48876 [Term] id: CHEBI:36381 name: (2S,3S,11bS)-benzquinamide def: "A benzquinamide that has formula C22H32N2O5." [] synonym: "(2S,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-FHWLQOOXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:502386 "Beilstein Registry Number" is_a: CHEBI:27662 [Term] id: CHEBI:36382 name: (2R,3S,11bS)-benzquinamide def: "A benzquinamide that has formula C22H32N2O5." [] synonym: "(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-GBESFXJTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:502387 "Beilstein Registry Number" is_a: CHEBI:27662 [Term] id: CHEBI:22645 name: arenecarboxamide is_a: CHEBI:29347 [Term] id: CHEBI:22702 name: benzamides is_a: CHEBI:22645 [Term] id: CHEBI:28435 name: 2,6-dichlorobenzamide alt_id: CHEBI:942 alt_id: CHEBI:19393 def: "A benzamide that has formula C7H5Cl2NO." [] synonym: "2,6-dichlorobenzoic acid amide" RELATED [ChEBI:] synonym: "2,6-dichlorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "BAM" RELATED [ChemIDplus:] synonym: "2,6-BAM" RELATED [ChemIDplus:] synonym: "2,6-Dichlorobenzamide" EXACT [KEGG COMPOUND:] synonym: "DCB" RELATED [KEGG COMPOUND:] synonym: "C7H5Cl2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2008-58-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2008-58-4 "CAS Registry Number" xref: Beilstein:1869103 "Beilstein Registry Number" xref: KEGG COMPOUND:2008-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C10934 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:26619 is_a: CHEBI:22702 [Term] id: CHEBI:28179 name: benzamide alt_id: CHEBI:3021 alt_id: CHEBI:22701 alt_id: CHEBI:46351 def: "An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides." [] synonym: "Benzoylamide" RELATED [ChemIDplus:] synonym: "Benzoic acid amide" RELATED [ChemIDplus:] synonym: "Phenylcarboxyamide" RELATED [ChemIDplus:] synonym: "Phenylcarboxamide" RELATED [ChemIDplus:] synonym: "benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenecarboxamide" RELATED [ChemIDplus:] synonym: "PhC(O)NH2" RELATED [ChEBI:] synonym: "PhC(=O)NH2" RELATED [ChEBI:] synonym: "Benzamide" EXACT [KEGG COMPOUND:] synonym: "C7H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:101371 "ChEMBL COMPOUND" xref: ChemIDplus:55-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55-21-0 "CAS Registry Number" xref: Reaxys:385876 "Reaxys Registry Number" xref: CiteXplore:20133863 "PubMed citation" xref: Wikipedia:Benzamide "Wikipedia" xref: HMDB:HMDB04461 "HMDB" xref: Beilstein:385876 "Beilstein Registry Number" xref: KEGG COMPOUND:C09815 "KEGG COMPOUND" xref: KEGG COMPOUND:55-21-0 "CAS Registry Number" xref: ChEBI:c0368 "UM-BBD compID" is_a: CHEBI:62733 is_a: CHEBI:22702 [Term] id: CHEBI:45783 name: imatinib alt_id: CHEBI:45781 alt_id: CHEBI:305376 alt_id: CHEBI:38918 def: "A N-methylpiperazine that has formula C29H31N7O." [] synonym: "4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE" RELATED [PDBeChem:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" RELATED [PDBeChem:] synonym: "imatinib" RELATED INN [ChemIDplus:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "STI 571" RELATED [ChemIDplus:] synonym: "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide" RELATED [ChemIDplus:] synonym: "C29H31N7O" RELATED FORMULA [ChEBI:] synonym: "C29H31N7O" RELATED FORMULA [ChemIDplus:] synonym: "C29H31N7O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=KTUFNOKKBVMGRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP564409 "Patent" xref: ChEMBL:188797 "ChEMBL COMPOUND" xref: DrugBank:DB00619 "DrugBank" xref: Wikipedia:Imatinib "Wikipedia" xref: Patent:US5521184 "Patent" xref: PDBeChem:STI "PDBeChem" xref: Beilstein:7671333 "Beilstein Registry Number" xref: ChemIDplus:152459-95-5 "CAS Registry Number" is_a: CHEBI:46920 relationship: has_functional_parent CHEBI:28179 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 is_a: CHEBI:39447 [Term] id: CHEBI:39083 name: linkable imatinib analogue def: "An analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl." [] synonym: "4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H34N8O" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=GYQHZALGPJRESJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:45783 is_a: CHEBI:46845 is_a: CHEBI:39447 is_a: CHEBI:26421 [Term] id: CHEBI:50520 name: benzamido group synonym: "benzamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5-CO-NH-" RELATED [IUPAC:] synonym: "benzoylamino" RELATED [IUPAC:] synonym: "(phenylcarbonyl)amino" RELATED [ChEBI:] synonym: "C7H7NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28179 is_a: CHEBI:24433 [Term] id: CHEBI:51522 name: N-benzoyl-1-methylpyridin-4(1H)-imine def: "A N-acylimine that has formula C13H12N2O." [] synonym: "N-(1-methylpyridin-4(1H)-ylidene)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N2O" RELATED FORMULA [ChEBI:] synonym: "Cn1ccc(cc1)=NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SLCFSGFZNRXDTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:160141 "Beilstein Registry Number" is_a: CHEBI:51517 relationship: has_functional_parent CHEBI:28179 is_a: CHEBI:55378 [Term] id: CHEBI:27796 name: trimethobenzamide alt_id: CHEBI:9730 alt_id: CHEBI:27123 def: "The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans." [] synonym: "trimethobenzamide" RELATED INN [ChemIDplus:] synonym: "trimethobenzamidum" RELATED INN [ChemIDplus:] synonym: "N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide" RELATED [DrugBank:] synonym: "trimetobenzamida" RELATED INN [ChemIDplus:] synonym: "N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=FEZBIKUBAYAZIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:138-56-7 "CAS Registry Number" xref: KEGG DRUG:D08643 "KEGG DRUG" xref: DrugBank:DB00662 "DrugBank" xref: ChEMBL:775207 "ChEMBL COMPOUND" xref: Beilstein:2186451 "Beilstein Registry Number" xref: Wikipedia:Trimethobenzamide "Wikipedia" xref: KEGG COMPOUND:138-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C07178 "KEGG COMPOUND" is_a: CHEBI:50996 relationship: has_role CHEBI:50919 is_a: CHEBI:33256 is_a: CHEBI:22702 [Term] id: CHEBI:21448 name: N,N-diethyl-m-toluamide is_a: CHEBI:22702 [Term] id: CHEBI:39956 name: N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl\}-3-(trifluoromethyl)benzamide is_a: CHEBI:36820 is_a: CHEBI:38338 is_a: CHEBI:22702 is_a: CHEBI:37143 is_a: CHEBI:46769 is_a: CHEBI:46775 [Term] id: CHEBI:44059 name: N-\{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl\}-4-(dimethylamino)benzamide is_a: CHEBI:22702 is_a: CHEBI:46776 [Term] id: CHEBI:46312 name: \{(3R,4R)-1-[3-(aminocarbonyl)benzyl]-4-hydroxypyrrolidin-3-yl\}methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:22702 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:43326 name: 3-\{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl\}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is_a: CHEBI:46810 is_a: CHEBI:35358 is_a: CHEBI:22702 [Term] id: CHEBI:44021 name: (3E)-N-(2,6-diethylphenyl)-3-\{[4-(4-methylpiperazin-1-yl)benzoyl]imino\}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide is_a: CHEBI:46866 is_a: CHEBI:29347 is_a: CHEBI:46848 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:40153 name: 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide is_a: CHEBI:46866 is_a: CHEBI:46848 is_a: CHEBI:26961 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:44144 name: 4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}benzamide is_a: CHEBI:46909 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:43787 name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrobenzenesulfonyl]benzamide is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:22888 is_a: CHEBI:35716 is_a: CHEBI:35358 is_a: CHEBI:22702 [Term] id: CHEBI:40165 name: N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide is_a: CHEBI:46866 is_a: CHEBI:46920 is_a: CHEBI:22702 [Term] id: CHEBI:43516 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-(2-thiophen-2-ylacetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:46845 is_a: CHEBI:26961 is_a: CHEBI:46942 is_a: CHEBI:22702 [Term] id: CHEBI:46943 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(D-galactopyranosyl)benzamide is_a: CHEBI:46845 is_a: CHEBI:35716 is_a: CHEBI:20857 is_a: CHEBI:22702 [Term] id: CHEBI:43535 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(alpha-D-galactopyranosyl)benzamide is_a: CHEBI:46943 [Term] id: CHEBI:39606 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(beta-D-galactopyranosyl)benzamide is_a: CHEBI:46943 [Term] id: CHEBI:41209 name: 3-(galactopyranosyloxy)-N-(3-\{4-[3-(\{2-[(3-\{4-[3-(\{[3-(galactopyranosyloxy)-5-nitrophenyl]carbonyl\}amino)propyl]piperazin-1-yl\}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl\}amino)propyl]piperazin-1-yl\}propyl)-5-nitrobenzamide is_a: CHEBI:24163 is_a: CHEBI:46845 is_a: CHEBI:46944 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:44367 name: 3-\{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl\}-N-methylbenzamide S,S-dioxide is_a: CHEBI:46949 is_a: CHEBI:38038 is_a: CHEBI:46950 is_a: CHEBI:22702 [Term] id: CHEBI:46527 name: 3-[(4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-\{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl\}-1,3-diazepan-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is_a: CHEBI:46948 is_a: CHEBI:22702 is_a: CHEBI:38418 [Term] id: CHEBI:40455 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is_a: CHEBI:46953 is_a: CHEBI:22702 is_a: CHEBI:38785 is_a: CHEBI:35716 [Term] id: CHEBI:40362 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylpropyl)-5-nitrobenzamide is_a: CHEBI:46953 is_a: CHEBI:38785 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:46552 name: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:24828 is_a: CHEBI:22702 is_a: CHEBI:38198 [Term] id: CHEBI:43765 name: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide is_a: CHEBI:24828 is_a: CHEBI:26421 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:22702 [Term] id: CHEBI:43677 name: 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide is_a: CHEBI:37143 is_a: CHEBI:24828 is_a: CHEBI:38785 is_a: CHEBI:22702 [Term] id: CHEBI:44255 name: 4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl\}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is_a: CHEBI:38785 is_a: CHEBI:46909 is_a: CHEBI:22702 is_a: CHEBI:37143 [Term] id: CHEBI:39608 name: N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:38785 is_a: CHEBI:22702 is_a: CHEBI:46942 is_a: CHEBI:35716 [Term] id: CHEBI:41761 name: 1-(2-deoxy-beta-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole is_a: CHEBI:47895 is_a: CHEBI:22702 [Term] id: CHEBI:41491 name: 9-[(5E)-5,6,7-trideoxy-7-\{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino\}-beta-D-ribo-hept-5-enofuranosyl]adenine is_a: CHEBI:22260 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:40332 name: 2-(\{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl\}amino)benzamide def: "A benzamide that has formula C17H15N5O2." [] synonym: "4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine" RELATED [ChEBI:] synonym: "2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE" RELATED [PDBeChem:] synonym: "2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N5O2" RELATED FORMULA [PDBeChem:] synonym: "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHPKKGUGRGRSGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:859 "PDBeChem" xref: Beilstein:10700980 "Beilstein Registry Number" xref: ChEMBL:486467 "ChEMBL COMPOUND" is_a: CHEBI:38338 is_a: CHEBI:22702 relationship: has_role CHEBI:37699 [Term] id: CHEBI:47115 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide is_a: CHEBI:48435 is_a: CHEBI:36683 is_a: CHEBI:22702 [Term] id: CHEBI:45180 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-\{[2-(hydroxymethyl)phenyl]sulfanyl\}benzyl)benzamide is_a: CHEBI:48435 is_a: CHEBI:22702 [Term] id: CHEBI:45702 name: 4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino\}benzamide is_a: CHEBI:48503 is_a: CHEBI:38338 is_a: CHEBI:22702 [Term] id: CHEBI:45275 name: N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl\}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide is_a: CHEBI:46909 is_a: CHEBI:37143 is_a: CHEBI:22702 [Term] id: CHEBI:44095 name: N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl\}-3-(trifluoromethyl)benzamide is_a: CHEBI:46909 is_a: CHEBI:37143 is_a: CHEBI:22702 [Term] id: CHEBI:43142 name: N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy\}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl\}benzamide is_a: CHEBI:38530 is_a: CHEBI:38338 is_a: CHEBI:22702 is_a: CHEBI:48590 [Term] id: CHEBI:43785 name: 2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium is_a: CHEBI:48655 is_a: CHEBI:48588 is_a: CHEBI:22702 [Term] id: CHEBI:47474 name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is_a: CHEBI:36683 is_a: CHEBI:48634 is_a: CHEBI:22702 [Term] id: CHEBI:43834 name: 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino\}-3-nitrophenyl)sulfonyl]benzamide is_a: CHEBI:26151 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:43863 name: N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide is_a: CHEBI:26151 is_a: CHEBI:22702 is_a: CHEBI:35358 is_a: CHEBI:35716 [Term] id: CHEBI:40466 name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-\{4-[methyl(pyridin-4-yl)amino]benzyl\}-4-pentylbenzamide is_a: CHEBI:22702 is_a: CHEBI:48613 is_a: CHEBI:38207 [Term] id: CHEBI:44132 name: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide is_a: CHEBI:37143 is_a: CHEBI:24780 is_a: CHEBI:38418 is_a: CHEBI:22702 [Term] id: CHEBI:39974 name: N-[(3-nitro-4-\{[2-(phenylsulfanyl)ethyl]amino\}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide is_a: CHEBI:35716 is_a: CHEBI:37947 is_a: CHEBI:22702 is_a: CHEBI:35358 [Term] id: CHEBI:8428 name: procainamide def: "4-Aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias." [] synonym: "procainamida" RELATED INN [ChemIDplus:] synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Procainamide" EXACT [KEGG COMPOUND:] synonym: "procainamide" RELATED INN [ChEBI:] synonym: "procainamidum" RELATED INN [ChemIDplus:] synonym: "p-Aminobenzoic diethylaminoethylamide" RELATED [ChemIDplus:] synonym: "Biocoryl" RELATED BRAND_NAME [DrugBank:] synonym: "procainamide" RELATED INN [ChemIDplus:] synonym: "p-Amino-N-(2-diethylaminoethyl)benzamide" RELATED [ChemIDplus:] synonym: "C13H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=REQCZEXYDRLIBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-06-9 "CAS Registry Number" xref: Wikipedia:Procainamide "Wikipedia" xref: ChEMBL:127341 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07401 "KEGG COMPOUND" xref: DrugBank:DB01035 "DrugBank" xref: Beilstein:2214285 "Beilstein Registry Number" xref: CiteXplore:2494958 "PubMed citation" relationship: has_role CHEBI:38633 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:50427 is_a: CHEBI:22702 [Term] id: CHEBI:52054 name: ER-Tracke Blue-White DPX dye def: "A benzamide that has formula C26H21F5N4O4S." [] synonym: "N-(2-{[(4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)sulfonyl]amino}ethyl)-2,3,4,5,6-pentafluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21F5N4O4S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=JMJKKMLLEHNELP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:52009 is_a: CHEBI:22702 relationship: has_role CHEBI:51217 [Term] id: CHEBI:3720 name: cisapride alt_id: CHEBI:151790 alt_id: CHEBI:143545 alt_id: CHEBI:221485 alt_id: CHEBI:657397 alt_id: CHEBI:657741 def: "The amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere." [] synonym: "(+-)-cisapride" RELATED [ChemIDplus:] synonym: "cisapride" RELATED INN [ChemIDplus:] synonym: "cisaprida" RELATED INN [ChemIDplus:] synonym: "cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide" RELATED [ChEBI:] synonym: "4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cisapride" EXACT [KEGG COMPOUND:] synonym: "cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide" RELATED [ChEBI:] synonym: "cisapridum" RELATED INN [ChemIDplus:] synonym: "cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide" RELATED [ChemIDplus:] synonym: "4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide" RELATED [ChEMBL:] synonym: "4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide" RELATED [ChEMBL:] synonym: "C23H29ClFN3O4" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00274 "KEGG DRUG" xref: Patent:US4962115 "Patent" xref: KEGG COMPOUND:C06910 "KEGG COMPOUND" xref: DrugBank:DB00604 "DrugBank" xref: ChemIDplus:81098-60-4 "CAS Registry Number" xref: Patent:EP76530 "Patent" xref: KEGG COMPOUND:81098-60-4 "CAS Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:2139471 "PubMed citation" xref: ChEMBL:12190308 "PubMed citation" xref: ChEMBL:1995885 "PubMed citation" xref: ChEMBL:19663444 "PubMed citation" xref: ChEMBL:19110341 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:22702 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:55324 [Term] id: CHEBI:4788 name: encainide alt_id: CHEBI:239046 def: "4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market." [] synonym: "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "encainidum" RELATED INN [ChemIDplus:] synonym: "4-methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide" RELATED [ChEBI:] synonym: "encainida" RELATED INN [ChemIDplus:] synonym: "Encainide" EXACT [KEGG COMPOUND:] synonym: "(+-)-4-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide" RELATED [ChemIDplus:] synonym: "(+-)-2'-[2-(1-methyl-2-piperidyl)ethyl]-p-anisanilide" RELATED [ChEBI:] synonym: "encainide" RELATED INN [ChemIDplus:] synonym: "4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide" RELATED [ChEMBL:] synonym: "C22H28N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWPNDMDCLXCOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3931195 "Patent" xref: KEGG COMPOUND:C06978 "KEGG COMPOUND" xref: DrugBank:DB01228 "DrugBank" xref: KEGG DRUG:D07894 "KEGG DRUG" xref: Beilstein:497572 "Beilstein Registry Number" xref: KEGG COMPOUND:66778-36-7 "CAS Registry Number" xref: Patent:DE2210154 "Patent" xref: ChemIDplus:66778-36-7 "CAS Registry Number" is_a: CHEBI:26151 relationship: has_role CHEBI:38070 is_a: CHEBI:22702 [Term] id: CHEBI:60726 name: procainamide 4-hydroxylamine def: "A benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes." [] synonym: "PAHA" RELATED [ChEBI:] synonym: "para-Hydroxylamine procainamide" RELATED [ChemIDplus:] synonym: "N-[2-(diethylamino)ethyl]-4-(hydroxyamino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "procainamide hydroxylamine" RELATED [ChEBI:] synonym: "4-Hydroxylamino-N,N-diethylaminoethylbenzamide" RELATED [ChemIDplus:] synonym: "C13H21N3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNC(=O)c1ccc(NO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBFULHOJGOVPTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8987397 "Reaxys Registry Number" xref: CiteXplore:8253539 "PubMed citation" xref: CiteXplore:10368311 "PubMed citation" xref: ChemIDplus:95576-27-5 "CAS Registry Number" is_a: CHEBI:22702 is_a: CHEBI:24709 relationship: has_role CHEBI:49103 [Term] id: CHEBI:60728 name: N-acetylprocainamide def: "A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine." [] synonym: "NAPA" RELATED [ChemIDplus:] synonym: "4'-((2-(Diethylamino)ethyl)carbamoyl)acetanilide" RELATED [ChemIDplus:] synonym: "Acekainid" RELATED [ChemIDplus:] synonym: "acecainida" RELATED INN [ChemIDplus:] synonym: "acecainide" RELATED INN [ChemIDplus:] synonym: "acecainidum" RELATED INN [ChemIDplus:] synonym: "N-Acetyloprokainamid" RELATED [ChemIDplus:] synonym: "4-acetamido-N-[2-(diethylamino)ethyl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KEECCEWTUVWFCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32795-44-1 "CAS Registry Number" xref: CiteXplore:15732917 "PubMed citation" xref: CiteXplore:15007104 "PubMed citation" xref: CiteXplore:18788725 "PubMed citation" xref: CiteXplore:11384853 "PubMed citation" xref: ChEMBL:250564 "ChEMBL COMPOUND" xref: CiteXplore:16012869 "PubMed citation" xref: CiteXplore:10664535 "PubMed citation" xref: Reaxys:2868559 "Reaxys Registry Number" xref: CiteXplore:16183854 "PubMed citation" xref: CiteXplore:11602820 "PubMed citation" xref: CiteXplore:10368311 "PubMed citation" is_a: CHEBI:22702 relationship: has_role CHEBI:38070 is_a: CHEBI:22160 [Term] id: CHEBI:60729 name: 4-nitrosoprocainamide def: "A benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine." [] synonym: "nitrosoprocainamide" RELATED [ChEBI:] synonym: "NOPA" RELATED [ChEBI:] synonym: "N-[2-(diethylamino)ethyl]-4-nitrosobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNC(=O)c1ccc(cc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBDBNBRWGIRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8983423 "Reaxys Registry Number" xref: ChemIDplus:95576-28-6 "CAS Registry Number" xref: CiteXplore:8253539 "PubMed citation" xref: CiteXplore:10368311 "PubMed citation" is_a: CHEBI:22702 is_a: CHEBI:35800 [Term] id: CHEBI:28609 name: N-benzoyl-4-methoxyanthranilic acid alt_id: CHEBI:7248 def: "A member of the class of benzamides that results from the formal condensation of benzoic acid with the amino group of 4-methoxyanthranilic acid." [] synonym: "2-benzamido-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(benzoylamino)-4-methoxybenzoic acid" RELATED [ChEBI:] synonym: "C15H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=NZSBJWOTLHVBNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6518079 "Beilstein Registry Number" xref: Reaxys:6518079 "Reaxys Registry Number" xref: KEGG COMPOUND:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36564 is_a: CHEBI:25384 is_a: CHEBI:22723 is_a: CHEBI:22702 [Term] id: CHEBI:63956 name: isoxaben def: "A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine." [] synonym: "2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide" RELATED [ChemIDplus:] synonym: "C18H24N2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMHURSZHKKJGBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18413279 "PubMed citation" xref: CiteXplore:21421394 "PubMed citation" xref: CiteXplore:19103453 "PubMed citation" xref: CiteXplore:IND44386841 "Agricola citation" xref: KEGG COMPOUND:C18504 "KEGG COMPOUND" xref: KEGG COMPOUND:82558-50-7 "CAS Registry Number" xref: ChemIDplus:82558-50-7 "CAS Registry Number" xref: NIST Chemistry WebBook:82558-50-7 "CAS Registry Number" xref: CiteXplore:19269997 "PubMed citation" xref: CiteXplore:19198845 "PubMed citation" xref: Reaxys:6612136 "Reaxys Registry Number" xref: CiteXplore:18485800 "PubMed citation" is_a: CHEBI:55373 is_a: CHEBI:22702 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:63958 [Term] id: CHEBI:64101 name: 4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide def: "A benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo." [] synonym: "S-14506" RELATED [ChEBI:] synonym: "4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "S 14506" RELATED [ChEBI:] synonym: "S14506" RELATED [ChEBI:] synonym: "C24H26FN3O2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=IFMQODYDAUKKEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8167507 "Reaxys Registry Number" xref: CiteXplore:7705455 "PubMed citation" xref: CiteXplore:8539317 "PubMed citation" xref: CiteXplore:11166326 "PubMed citation" xref: CiteXplore:8905325 "PubMed citation" xref: CiteXplore:19605522 "PubMed citation" xref: CiteXplore:11104831 "PubMed citation" xref: CiteXplore:11159702 "PubMed citation" xref: ChEMBL:1114150 "ChEMBL COMPOUND" xref: Patent:US5143916 "Patent" xref: CiteXplore:20657759 "PubMed citation" xref: CiteXplore:10867965 "PubMed citation" xref: CiteXplore:7667330 "PubMed citation" is_a: CHEBI:46848 is_a: CHEBI:46845 is_a: CHEBI:48851 is_a: CHEBI:22702 is_a: CHEBI:37143 relationship: is_conjugate_base_of CHEBI:64100 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35941 [Term] id: CHEBI:64217 name: N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide def: "A benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine." [] synonym: "N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloro-2-methoxy-4-(methylamino)-N-(2-methyl-1-(phenylmethyl)-3-pyrrolidinyl)benzamide" RELATED [ChEBI:] synonym: "C21H26ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVOJOCLBAAKSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8349928 "Reaxys Registry Number" xref: ChemIDplus:70325-83-6 "CAS Registry Number" xref: ChEMBL:125298 "ChEMBL COMPOUND" is_a: CHEBI:46775 is_a: CHEBI:22702 is_a: CHEBI:50996 [Term] id: CHEBI:64218 name: (2S,3S)-nemonapride def: "An optically active form of nemonapride having (2S,3S)-configuration." [] synonym: "(-)-nemonapride" RELATED [ChEBI:] synonym: "N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVOJOCLBAAKSJ-KSSFIOAISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8008139 "Reaxys Registry Number" xref: ChEMBL:224161 "ChEMBL COMPOUND" is_a: CHEBI:64217 relationship: is_enantiomer_of CHEBI:64219 [Term] id: CHEBI:31899 name: nemonapride def: "A racemate composed of (2S,3S)- and (2R,3R)-enantiomers of nemonapride. Highly potent dopamine D2-like receptor antagonist; selective over D1-like receptors (Ki values are 0.1 and 740 nM for D2-like and D1-like receptors respectively). Also potent 5-HT1A receptor agonist (IC50 = 34 nM) and has affinity for sigma receptors." [] synonym: "nemonapride" RELATED INN [KEGG DRUG:] synonym: "rac--N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:10049714 "PubMed citation" xref: CiteXplore:16020947 "PubMed citation" xref: CiteXplore:9766869 "PubMed citation" xref: CiteXplore:9310388 "PubMed citation" xref: CiteXplore:9934942 "PubMed citation" xref: CiteXplore:10823405 "PubMed citation" xref: ChemIDplus:75272-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C12915 "KEGG COMPOUND" xref: Patent:US5811547 "Patent" xref: Reaxys:5766104 "Reaxys Registry Number" xref: CiteXplore:10363800 "PubMed citation" xref: KEGG COMPOUND:75272-39-8 "CAS Registry Number" xref: Patent:EP1273301 "Patent" xref: CiteXplore:9228185 "PubMed citation" xref: CiteXplore:10435376 "PubMed citation" xref: CiteXplore:9095318 "PubMed citation" xref: CiteXplore:11817505 "PubMed citation" xref: CiteXplore:10917400 "PubMed citation" xref: CiteXplore:9369342 "PubMed citation" xref: CiteXplore:9325557 "PubMed citation" xref: Wikipedia:Nemonapride "Wikipedia" xref: CiteXplore:11929700 "PubMed citation" xref: CiteXplore:10898926 "PubMed citation" xref: CiteXplore:10587100 "PubMed citation" xref: CiteXplore:10862524 "PubMed citation" xref: KEGG DRUG:D01468 "KEGG DRUG" xref: CiteXplore:9774248 "PubMed citation" relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35476 is_a: CHEBI:60911 relationship: has_part CHEBI:64218 relationship: has_part CHEBI:64219 [Term] id: CHEBI:64219 name: (2R,3R)-nemonapride def: "An optically active form of nemonapride having (2R,3R)-configuration." [] synonym: "(+)-nemonapride" RELATED [ChEBI:] synonym: "N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVOJOCLBAAKSJ-RDTXWAMCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15801779 "Reaxys Registry Number" is_a: CHEBI:64217 relationship: is_enantiomer_of CHEBI:64218 [Term] id: CHEBI:48739 name: naphthalenecarboxamide synonym: "naphthalenecarboxamides" RELATED [ChEBI:] is_a: CHEBI:25477 is_a: CHEBI:22645 [Term] id: CHEBI:41242 name: N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide is_a: CHEBI:37942 is_a: CHEBI:18379 is_a: CHEBI:26151 is_a: CHEBI:48739 [Term] id: CHEBI:22160 name: acetamides def: "Compounds with the general formula RNHC(=O)CH3." [] is_a: CHEBI:29347 [Term] id: CHEBI:19502 name: 2-chloro-N-isopropylacetamide is_a: CHEBI:22160 is_a: CHEBI:36683 [Term] id: CHEBI:27856 name: acetamide alt_id: CHEBI:2385 alt_id: CHEBI:22159 alt_id: CHEBI:40563 def: "A member of the acetamides that has formula C2H5NO." [] synonym: "Ethanamid" RELATED [ChEBI:] synonym: "methanecarboxamide" RELATED [ChemIDplus:] synonym: "Essigsaeureamid" RELATED [ChEBI:] synonym: "Azetamid" RELATED [ChEBI:] synonym: "Acetamid" RELATED [ChEBI:] synonym: "ethanamide" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid amide" RELATED [ChemIDplus:] synonym: "CH3CONH2" RELATED [NIST Chemistry WebBook:] synonym: "acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetamide" EXACT [KEGG COMPOUND:] synonym: "ACETAMIDE" EXACT [PDBeChem:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:60-35-5 "CAS Registry Number" xref: Gmelin:1500 "Gmelin Registry Number" xref: ChemIDplus:1071207 "Beilstein Registry Number" xref: ChEMBL:116736 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06244 "KEGG COMPOUND" xref: KEGG COMPOUND:60-35-5 "CAS Registry Number" xref: ChemIDplus:60-35-5 "CAS Registry Number" xref: UM-BBD:c0658 "UM-BBD compID" xref: PDBeChem:ACM "PDBeChem" relationship: is_tautomer_of CHEBI:49028 is_a: CHEBI:22160 [Term] id: CHEBI:32497 name: thioacetamide def: "A thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur." [] synonym: "acetic acid thioamide" RELATED [ChEBI:] synonym: "Acetothioamide" RELATED [ChemIDplus:] synonym: "Thioacetimidic acid" RELATED [ChemIDplus:] synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "TAA" RELATED [NIST Chemistry WebBook:] synonym: "Thioactamide" RELATED [NIST Chemistry WebBook:] synonym: "methylthioamide" RELATED [ChEBI:] synonym: "Thiacetamide" RELATED [ChemIDplus:] synonym: "C2H5NS" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:506006 "Reaxys Registry Number" xref: NIST Chemistry WebBook:62-55-5 "CAS Registry Number" xref: CiteXplore:21699073 "PubMed citation" xref: CiteXplore:21647311 "PubMed citation" xref: CiteXplore:21455425 "PubMed citation" xref: CiteXplore:20138653 "PubMed citation" xref: ChemIDplus:62-55-5 "CAS Registry Number" xref: CiteXplore:20534638 "PubMed citation" xref: CiteXplore:21733883 "PubMed citation" xref: CiteXplore:21733084 "PubMed citation" xref: CiteXplore:21749370 "PubMed citation" xref: ChEMBL:156928 "ChEMBL COMPOUND" xref: CiteXplore:21489598 "PubMed citation" xref: CiteXplore:20931291 "PubMed citation" xref: Beilstein:506006 "Beilstein Registry Number" xref: CiteXplore:21182490 "PubMed citation" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:47956 relationship: has_role CHEBI:50908 [Term] id: CHEBI:16031 name: indole-3-acetamide alt_id: CHEBI:24800 alt_id: CHEBI:14446 alt_id: CHEBI:5904 def: "An indole that has formula C10H10N2O." [] synonym: "2-(1H-indol-3-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indole-3-acetamide" RELATED [NIST Chemistry WebBook:] synonym: "indoleacetamide" RELATED [ChemIDplus:] synonym: "3-indoleacetamide" RELATED [NIST Chemistry WebBook:] synonym: "Indole-3-acetamide" EXACT [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:879-37-8 "CAS Registry Number" xref: Beilstein:143368 "Beilstein Registry Number" xref: NIST Chemistry WebBook:879-37-8 "CAS Registry Number" xref: KEGG COMPOUND:879-37-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:24828 [Term] id: CHEBI:38731 name: N-methyl-2-sulfanylacetamide def: "A monocarboxylic acid amide resulting from formal condensation between mercaptoacetic acid and methylamine." [] synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI:] synonym: "2-mercapto-N-methylacetamide" RELATED [ChEBI:] synonym: "C3H7NOS" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSJNRJYQQPRCLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1740652 "Beilstein Registry Number" xref: Reaxys:1740652 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:29347 [Term] id: CHEBI:38730 name: omethoate def: "An organothiophosphate insecticide that has formula C5H12NO4PS." [] synonym: "2-Dimethoxyphosphinoylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate" RELATED [IUPAC:] synonym: "Dimethoxon" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate" RELATED [ChemIDplus:] synonym: "C5H12NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)CSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PZXOQEXFMJCDPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1113-02-6 "CAS Registry Number" xref: ChemIDplus:1113-02-6 "CAS Registry Number" xref: Beilstein:1785256 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38731 [Term] id: CHEBI:34714 name: dimethoate def: "An organothiophosphate insecticide that has formula C5H12NO3PS2." [] synonym: "Dimethoate" EXACT [KEGG COMPOUND:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] synonym: "Phosphamide" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" RELATED [IUPAC:] synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "C5H12NO3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:60-51-5 "CAS Registry Number" xref: ChEMBL:1093408 "ChEMBL COMPOUND" xref: KEGG COMPOUND:60-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C14326 "KEGG COMPOUND" xref: ChemIDplus:60-51-5 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:37733 relationship: has_functional_parent CHEBI:38731 [Term] id: CHEBI:31576 name: ethyl piperidinoacetylaminobenzoate is_a: CHEBI:36054 is_a: CHEBI:26151 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:40189 name: 2-[5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl]-N-\{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl\}acetamide is_a: CHEBI:38338 is_a: CHEBI:38337 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:46810 [Term] id: CHEBI:39665 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl\}acetamide is_a: CHEBI:46899 is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:48374 name: acetamido group alt_id: CHEBI:48072 alt_id: CHEBI:47971 synonym: "acetylamino" RELATED [IUPAC:] synonym: "-NH-CO-CH3" RELATED [IUPAC:] synonym: "AcNH-" RELATED [ChEBI:] synonym: "CH3-CO-NH-" RELATED [IUPAC:] synonym: "acetamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 relationship: is_substituent_group_from CHEBI:27856 [Term] id: CHEBI:48073 name: acetylazanediyl group synonym: "CH3-CO-N<" RELATED [IUPAC:] synonym: "acetylazanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27856 is_a: CHEBI:24433 [Term] id: CHEBI:48075 name: acetylimino group synonym: "acetylimino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-N=" RELATED [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27856 is_a: CHEBI:24433 [Term] id: CHEBI:47132 name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide is_a: CHEBI:38836 is_a: CHEBI:36683 is_a: CHEBI:38198 is_a: CHEBI:38314 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41534 name: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide is_a: CHEBI:48384 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:47057 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide is_a: CHEBI:35689 is_a: CHEBI:38314 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38189 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41493 name: 2-\{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl\}-N-[(3-fluoropyridin-2-yl)methyl]acetamide is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:38198 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:47308 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide is_a: CHEBI:38189 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38314 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:45898 name: 2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide is_a: CHEBI:37143 is_a: CHEBI:38337 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43403 name: N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41803 name: 2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide is_a: CHEBI:26151 is_a: CHEBI:46869 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43435 name: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:48737 [Term] id: CHEBI:41568 name: (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide is_a: CHEBI:48864 is_a: CHEBI:26421 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:46457 name: (2S)-2-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide is_a: CHEBI:37143 is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:35716 [Term] id: CHEBI:47045 name: N-[(2Z)-5-\{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl\}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide is_a: CHEBI:36683 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:35358 [Term] id: CHEBI:46263 name: N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:26421 [Term] id: CHEBI:7100 name: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide is_a: CHEBI:48902 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43531 name: N-\{(1S)-2-\{4-[(5R)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl\}-2,2,2-trifluoroacetamide is_a: CHEBI:37716 is_a: CHEBI:48891 is_a: CHEBI:37143 is_a: CHEBI:22715 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:17698 name: chloramphenicol alt_id: CHEBI:23108 alt_id: CHEBI:13965 alt_id: CHEBI:3603 alt_id: CHEBI:23106 alt_id: CHEBI:47327 def: "A dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." [] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "chloramphenicol" RELATED INN [ChEBI:] synonym: "levomicetina" RELATED [ChemIDplus:] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "levomycetin" RELATED [ChemIDplus:] synonym: "cloramfenicol" RELATED INN [ChemIDplus:] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus:] synonym: "chloramphenicol" RELATED INN [ChemIDplus:] synonym: "laevomycetinum" RELATED [ChemIDplus:] synonym: "chloramphenicolum" RELATED INN [ChemIDplus:] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus:] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus:] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus:] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus:] synonym: "Chloramphenicol" EXACT [KEGG COMPOUND:] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem:] synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C11H12Cl2N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB795131 "Patent" xref: DrugBank:DB00446 "DrugBank" xref: Patent:US2839577 "Patent" xref: CiteXplore:6653106 "PubMed citation" xref: Patent:US2483884 "Patent" xref: Patent:US2483892 "Patent" xref: Beilstein:2225532 "Beilstein Registry Number" xref: ChemIDplus:56-75-7 "CAS Registry Number" xref: CiteXplore:657786 "PubMed citation" xref: ChEMBL:127340 "ChEMBL COMPOUND" xref: Patent:US2483871 "Patent" xref: Patent:GB796901 "Patent" xref: Wikipedia:Chloramphenicol "Wikipedia" xref: KEGG COMPOUND:56-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C00918 "KEGG COMPOUND" xref: KEGG DRUG:D00104 "KEGG DRUG" xref: PDBeChem:CLM "PDBeChem" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:36683 relationship: has_role CHEBI:22582 [Term] id: CHEBI:16730 name: chloramphenicol 3-acetate alt_id: CHEBI:13966 alt_id: CHEBI:23107 alt_id: CHEBI:3604 def: "An acetate ester that has formula C13H14Cl2N2O6." [] synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloramphenicol 3-acetate" EXACT [KEGG COMPOUND:] synonym: "C13H14Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "C13H14Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVOIFRARHIZCJD-GHMZBOCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03601 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17698 is_a: CHEBI:47622 [Term] id: CHEBI:47691 name: O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol def: "A chloramphenicol phosphonate hapten which acts as transition state analogue for the hydrolysis of chloramphenicol esters mediated by catalytic antibody 7C8." [] synonym: "(1R,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen {4-[(trifluoroacetyl)amino]benzyl}phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19Cl2F3N3O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OP(O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXXWSSFOFDWOBZ-HZPDHXFCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17428500 "PubMed citation" xref: Beilstein:7326264 "Beilstein Registry Number" xref: PDB:1CT8 "PDB" is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:17698 relationship: has_role CHEBI:59174 [Term] id: CHEBI:46195 name: paracetamol alt_id: CHEBI:2386 alt_id: CHEBI:46191 def: "A derivative of phenol which has an acetamido substituent located para to the phenolic -OH group." [] synonym: "4-(Acetylamino)phenol" RELATED [ChemIDplus:] synonym: "acetaminofen" RELATED [ChemIDplus:] synonym: "Acetaminofen" RELATED [ChemIDplus:] synonym: "N-acetyl-p-aminophenol" RELATED [ChEBI:] synonym: "acetaminophene" RELATED [ChEBI:] synonym: "APAP" RELATED [DrugBank:] synonym: "paracetamolum" RELATED INN [ChemIDplus:] synonym: "Acenol" RELATED [ChemIDplus:] synonym: "p-Acetylaminophenol" RELATED [ChemIDplus:] synonym: "paracetamol" RELATED INN [ChEBI:] synonym: "paracetamol" RELATED INN [ChEBI:] synonym: "p-acetaminophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "4'-hydroxyacetanilide" RELATED [ChemIDplus:] synonym: "Tylenol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "paracetamol" RELATED INN [KEGG DRUG:] synonym: "p-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxyacetanilide" RELATED [NIST Chemistry WebBook:] synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxyphenolacetamide" RELATED [NIST Chemistry WebBook:] synonym: "Acetaminophen" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Acetaminophen "Wikipedia" xref: ChEMBL:116450 "ChEMBL COMPOUND" xref: CiteXplore:16716555 "PubMed citation" xref: CiteXplore:21108564 "PubMed citation" xref: HMDB:HMDB01859 "HMDB" xref: DrugBank:DB00316 "DrugBank" xref: KEGG DRUG:D00217 "KEGG DRUG" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: KEGG COMPOUND:103-90-2 "CAS Registry Number" xref: ChemIDplus:103-90-2 "CAS Registry Number" xref: KEGG COMPOUND:C06804 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-90-2 "CAS Registry Number" xref: Beilstein:2208089 "Beilstein Registry Number" xref: PDBeChem:TYL "PDBeChem" relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35475 is_a: CHEBI:33853 is_a: CHEBI:22160 [Term] id: CHEBI:32635 name: paracetamol sulfate def: "An aryl sulfate that has formula C8H9NO5S." [] synonym: "4-acetamidophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetaminophen sulfate" RELATED [ChemIDplus:] synonym: "N-(4-(sulfooxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "acetaminophen sulfate ester" RELATED [ChemIDplus:] synonym: "N-acetyl-4-aminophenol sulfate" RELATED [ChemIDplus:] synonym: "C8H9NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGTYILLPRJOVFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10066-90-7 "CAS Registry Number" xref: Beilstein:6457132 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46195 is_a: CHEBI:37919 [Term] id: CHEBI:16562 name: 2-phenylacetamide alt_id: CHEBI:25974 alt_id: CHEBI:11647 alt_id: CHEBI:19762 alt_id: CHEBI:1264 def: "An acetamide that has formula C8H9NO." [] synonym: "phenylacetic acid amide" RELATED [ChemIDplus:] synonym: "alpha-toluamide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "phenyl-beta-acetylamine" RELATED [NIST Chemistry WebBook:] synonym: "phenylacetamide" RELATED [UM-BBD:] synonym: "2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylacetamide" EXACT [KEGG COMPOUND:] synonym: "benzeneacetamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507886 "Beilstein Registry Number" xref: NIST Chemistry WebBook:103-81-1 "CAS Registry Number" xref: Gmelin:101820 "Gmelin Registry Number" xref: ChEMBL:361184 "ChEMBL COMPOUND" xref: UM-BBD:c0648 "UM-BBD compID" xref: ChemIDplus:103-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C02505 "KEGG COMPOUND" xref: KEGG COMPOUND:103-81-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:22160 [Term] id: CHEBI:28884 name: N-phenylacetamide alt_id: CHEBI:7331 alt_id: CHEBI:22164 def: "An acetamide that has formula C8H9NO." [] synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid anilide" RELATED [ChemIDplus:] synonym: "N-acetylaminobenzene" RELATED [NIST Chemistry WebBook:] synonym: "Acetanilid" RELATED [ChemIDplus:] synonym: "acetamidobenzene" RELATED [ChemIDplus:] synonym: "Acetanilide" RELATED [KEGG COMPOUND:] synonym: "N-Phenylacetamide" EXACT [KEGG COMPOUND:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606468 "Beilstein Registry Number" xref: Gmelin:82833 "Gmelin Registry Number" xref: ChEMBL:109953 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:103-84-4 "CAS Registry Number" xref: ChemIDplus:103-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C07565 "KEGG COMPOUND" xref: KEGG COMPOUND:103-84-4 "CAS Registry Number" xref: UM-BBD:c0657 "UM-BBD compID" is_a: CHEBI:22160 [Term] id: CHEBI:34830 name: mefenacet is_a: CHEBI:37947 relationship: has_functional_parent CHEBI:28884 [Term] id: CHEBI:8050 name: phenacetin def: "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group." [] synonym: "Phenacetinum" RELATED INN [ChemIDplus:] synonym: "4-Ethoxyacetanilide" RELATED [ChemIDplus:] synonym: "Acetophenetin" RELATED [DrugBank:] synonym: "Contradouleur" RELATED BRAND_NAME [DrugBank:] synonym: "Fenacetina" RELATED INN [ChemIDplus:] synonym: "N-(4-ethoxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetphenetidin" RELATED [DrugBank:] synonym: "phenacetin" RELATED INN [ChEBI:] synonym: "Codempiral" RELATED BRAND_NAME [DrugBank:] synonym: "Commotional" RELATED BRAND_NAME [DrugBank:] synonym: "Phenacetine" RELATED INN [ChemIDplus:] synonym: "Phenacetin" EXACT [KEGG COMPOUND:] synonym: "Achrocidin" RELATED BRAND_NAME [DrugBank:] synonym: "1-Acetamido-4-ethoxybenzene" RELATED [ChemIDplus:] synonym: "Acetophenetidine" RELATED [DrugBank:] synonym: "Contradol" RELATED BRAND_NAME [DrugBank:] synonym: "Acetophenetidin" RELATED [KEGG COMPOUND:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPJSUEIXXCENMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Phenacetin "Wikipedia" xref: ChEMBL:116498 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:62-44-2 "CAS Registry Number" xref: KEGG DRUG:D00569 "KEGG DRUG" xref: DrugBank:DB03783 "DrugBank" xref: Reaxys:1869238 "Reaxys Registry Number" xref: KEGG COMPOUND:62-44-2 "CAS Registry Number" xref: ChemIDplus:62-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C07591 "KEGG COMPOUND" xref: Patent:US2887513 "Patent" relationship: has_functional_parent CHEBI:28884 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:49110 is_a: CHEBI:22160 is_a: CHEBI:35618 [Term] id: CHEBI:2394 name: acetochlor def: "A monocarboxylic acid amide that has formula C14H20ClNO2." [] synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" RELATED [ChemIDplus:] synonym: "Acetochlore" RELATED [ChemIDplus:] synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" RELATED [ChemIDplus:] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" RELATED [ChemIDplus:] synonym: "Acetochlor" EXACT [KEGG COMPOUND:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCN(C(=O)CCl)c1c(C)cccc1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34256-82-1 "CAS Registry Number" xref: ChEMBL:1041309 "ChEMBL COMPOUND" xref: Beilstein:2859702 "Beilstein Registry Number" xref: KEGG COMPOUND:C10925 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28884 relationship: has_role CHEBI:24527 is_a: CHEBI:29347 is_a: CHEBI:36683 [Term] id: CHEBI:2533 name: alachlor def: "A monocarboxylic acid amide that has formula C14H20ClNO2." [] synonym: "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Alachlor" EXACT [KEGG COMPOUND:] synonym: "2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide" RELATED [ChemIDplus:] synonym: "Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid" RELATED [ChemIDplus:] synonym: "Alachlore" RELATED [ChemIDplus:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cccc(CC)c1N(COC)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15972-60-8 "CAS Registry Number" xref: ChEMBL:938038 "ChEMBL COMPOUND" xref: KEGG COMPOUND:15972-60-8 "CAS Registry Number" xref: Beilstein:2944476 "Beilstein Registry Number" xref: KEGG COMPOUND:C10928 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:29347 relationship: has_role CHEBI:24527 relationship: has_functional_parent CHEBI:28884 [Term] id: CHEBI:21740 name: N-isopropylacetanilide is_a: CHEBI:22160 [Term] id: CHEBI:27643 name: N,N-Diethylphenylacetamide alt_id: CHEBI:21449 alt_id: CHEBI:7072 is_a: CHEBI:22160 [Term] id: CHEBI:48849 name: 2-fluoroacetamides synonym: "2-fluoroacetamide" RELATED [ChEBI:] is_a: CHEBI:22160 is_a: CHEBI:37143 [Term] id: CHEBI:48448 name: 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A 2-fluoroacetamide that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48849 is_a: CHEBI:48851 [Term] id: CHEBI:48450 name: 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48448 relationship: is_enantiomer_of CHEBI:48453 [Term] id: CHEBI:48453 name: 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873139 "Patent" relationship: is_enantiomer_of CHEBI:48450 is_a: CHEBI:48448 [Term] id: CHEBI:42484 name: 2,2-difluoro-N-(2-phenylethyl)acetamide alt_id: CHEBI:33073 alt_id: CHEBI:42481 def: "A 2-fluoroacetamide that has formula C10H11F2NO." [] synonym: "2,2-difluoro-N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE" RELATED [PDBeChem:] synonym: "C10H11F2NO" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGDCREPVVSVRFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FPA "PDBeChem" is_a: CHEBI:48849 [Term] id: CHEBI:53124 name: 2-fluoroacetamide def: "Acetamide substituted at C-2 by a fluorine atom." [] synonym: "Fluoracetamide" RELATED [NIST Chemistry WebBook:] synonym: "Monofluoroacetamide" RELATED [ChemIDplus:] synonym: "Fluoroacetamide" RELATED [ChemIDplus:] synonym: "Fluoroacetic acid amide" RELATED [ChemIDplus:] synonym: "2-fluoroacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4FNO" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=FVTWJXMFYOXOKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:640-19-7 "CAS Registry Number" xref: NIST Chemistry WebBook:640-19-7 "CAS Registry Number" xref: ChEMBL:361376 "ChEMBL COMPOUND" xref: Beilstein:1739054 "Beilstein Registry Number" is_a: CHEBI:48849 [Term] id: CHEBI:30321 name: 2-hydroxyacetamide def: "An acetamide that has formula C2H5NO2." [] synonym: "Glycolamide" RELATED [ChemIDplus:] synonym: "2-Hydroxyacetimidic acid" RELATED [ChemIDplus:] synonym: "2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycollamide" RELATED [ChemIDplus:] synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=TZGPACAKMCUCKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:598-42-5 "CAS Registry Number" is_a: CHEBI:22160 [Term] id: CHEBI:39061 name: ACES relationship: has_role CHEBI:39011 is_a: CHEBI:22160 [Term] id: CHEBI:39060 name: N-(2-acetamido)-2-aminoethanesulfonic acid def: "A Good's buffer substance, pKa = 6.9 at 20 degreeC." [] synonym: "N-(carbamoylmethyl)taurine" RELATED [ChemIDplus:] synonym: "2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-acetamido)-2-aminoethanesulfonic acid" EXACT [ChemIDplus:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CNCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2253770 "Beilstein Registry Number" xref: ChemIDplus:7365-82-4 "CAS Registry Number" is_a: CHEBI:39061 relationship: is_tautomer_of CHEBI:39062 is_a: CHEBI:37793 [Term] id: CHEBI:51041 name: acamprosate def: "An acetamide that has formula C5H11NO4S." [] synonym: "acamprosato" RELATED INN [ChEBI:] synonym: "3-acetamidopropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylhomotaurine" RELATED [ChemIDplus:] synonym: "acamprosate" RELATED INN [ChEBI:] synonym: "acamprosatum" RELATED INN [ChEBI:] synonym: "3-Acetamido-1-propanesulfonic acid" RELATED [DrugBank:] synonym: "C5H11NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775244 "ChEMBL COMPOUND" xref: ChemIDplus:77337-76-9 "CAS Registry Number" xref: DrugBank:DB00659 "DrugBank" xref: KEGG DRUG:D07058 "KEGG DRUG" xref: Wikipedia:Acamprosate "Wikipedia" is_a: CHEBI:33551 relationship: has_role CHEBI:35942 is_a: CHEBI:22160 [Term] id: CHEBI:51931 name: N-benzylacetamides def: "Amides based on a skeleton with the general formula RNHC=OCH(3) where R is a benzyl or substituted-benzyl group." [] synonym: "benzyl acetamides" RELATED [ChEBI:] synonym: "benzylacetamides" RELATED [ChEBI:] synonym: "benzyl-acetamides" RELATED [ChEBI:] is_a: CHEBI:22160 [Term] id: CHEBI:52057 name: N-acetylphosphinothricin def: "An acetamide that has formula C7H14NO5P." [] synonym: "2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCP(C)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVQOWUYAAWBCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22160 relationship: has_functional_parent CHEBI:52136 relationship: is_conjugate_acid_of CHEBI:58879 [Term] id: CHEBI:116915 name: 4-chloroacetanilide alt_id: CHEBI:34396 def: "Acetanilide substituted at the para-position by a chloro group." [] synonym: "N-Acetyl-p-chloroaniline" RELATED [ChemIDplus:] synonym: "N-(4-chlorophenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-Chloro-phenyl)-acetamide" RELATED [ChEMBL:] synonym: "p-Chloroacetanilide" RELATED [ChemIDplus:] synonym: "N-(p-Chlorophenyl)acetamide" RELATED [ChemIDplus:] synonym: "4'-Chloroacetanilide" RELATED [ChemIDplus:] synonym: "4-Chloroacetanilide" EXACT [KEGG COMPOUND:] synonym: "C8H8ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUOCFNAWIODMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10848923 "PubMed citation" xref: Beilstein:509638 "Beilstein Registry Number" xref: NIST Chemistry WebBook:539-03-7 "CAS Registry Number" xref: KEGG COMPOUND:C14494 "KEGG COMPOUND" xref: KEGG COMPOUND:539-03-7 "CAS Registry Number" is_a: CHEBI:22160 [Term] id: CHEBI:55469 name: N-acetyl-2-arylethylamine def: "An acetamide compound of general formula RCH2CH2NHC(=O)CH3 where R represents an aryl moiety." [] synonym: "N-acetyl-2-arylethylamines" RELATED [ChEBI:] synonym: "C4H8NOR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15535 "KEGG COMPOUND" is_a: CHEBI:22160 [Term] id: CHEBI:18177 name: N-acetylphenylethylamine alt_id: CHEBI:12581 alt_id: CHEBI:7220 alt_id: CHEBI:21627 def: "A N-acetyl-2-arylethylamine that has formula C10H13NO." [] synonym: "N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phenethylacetamide" RELATED [ChemIDplus:] synonym: "N-acetylphenethylamine" RELATED [ChemIDplus:] synonym: "N-beta-phenylethylacetamide" RELATED [ChemIDplus:] synonym: "N-(2-Phenylethyl)-acetamide" RELATED [KEGG COMPOUND:] synonym: "N-Acetylphenylethylamine" EXACT [KEGG COMPOUND:] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MODKMHXGCGKTLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:260434 "ChEMBL COMPOUND" xref: ChemIDplus:877-95-2 "CAS Registry Number" xref: ChemIDplus:2208721 "Beilstein Registry Number" xref: NIST Chemistry WebBook:877-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C06746 "KEGG COMPOUND" xref: KEGG COMPOUND:877-95-2 "CAS Registry Number" is_a: CHEBI:55469 [Term] id: CHEBI:55515 name: N-acetyltryptamine def: "A tryptamine compound having an acetyl substituent attached to the side-chain amino function." [] synonym: "N-[2-(1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N2O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVUGEQAEQJTCIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:143632 "Gmelin Registry Number" xref: ChEMBL:146223 "ChEMBL COMPOUND" xref: Beilstein:170780 "Beilstein Registry Number" xref: ChemIDplus:1016-47-3 "CAS Registry Number" is_a: CHEBI:22160 relationship: has_functional_parent CHEBI:16765 [Term] id: CHEBI:16796 name: melatonin alt_id: CHEBI:14577 alt_id: CHEBI:25180 alt_id: CHEBI:6730 def: "A tryptamine that has formula C13H16N2O2." [] synonym: "N-[2-(5-methoxyindol-3-yl)ethyl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "5-methoxy-N-acetyltryptamine" RELATED [ChemIDplus:] synonym: "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "melatonine" RELATED [ChEBI:] synonym: "melatonin" EXACT [UniProt:] synonym: "Melatonin" EXACT [KEGG COMPOUND:] synonym: "N-Acetyl-5-methoxytryptamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCNC(C)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:73-31-4 "CAS Registry Number" xref: DrugBank:DB01065 "DrugBank" xref: Beilstein:205542 "Beilstein Registry Number" xref: Wikipedia:Melatonin "Wikipedia" xref: ChEMBL:103012 "ChEMBL COMPOUND" xref: ChemIDplus:73-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C01598 "KEGG COMPOUND" xref: KEGG COMPOUND:73-31-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16765 relationship: has_role CHEBI:24621 relationship: has_role CHEBI:22586 is_a: CHEBI:22160 is_a: CHEBI:27162 [Term] id: CHEBI:16844 name: N(3')-acetyl-2-deoxystreptamine antibiotic alt_id: CHEBI:12638 alt_id: CHEBI:21824 alt_id: CHEBI:7376 synonym: "N3'-Acetyl-2-deoxystreptamine antibiotic" RELATED [KEGG COMPOUND:] synonym: "C8H14N2O4R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C[C@@H](N)[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04504 "KEGG COMPOUND" is_a: CHEBI:22160 relationship: is_conjugate_base_of CHEBI:57921 relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:7351 name: N(4)-acetyl-L-2,4-diaminobutyric acid def: "The N(4)-acetyl derivative of L-2,4-diaminobutyric acid" [] synonym: "N-gamma-Acetyldiaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "(2S)-4-(acetylamino)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-2,4-diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLZRFVZUZIJABA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2247855 "Beilstein Registry Number" xref: KEGG COMPOUND:C06442 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48950 is_a: CHEBI:22160 relationship: is_tautomer_of CHEBI:58929 [Term] id: CHEBI:28483 name: N-acetylhistamine alt_id: CHEBI:40586 alt_id: CHEBI:20295 alt_id: CHEBI:1775 def: "An acetamide comprising histamine having an acetyl group attached to the side-chain amino function." [] synonym: "omega-N-acetylhistamine" RELATED [ChEBI:] synonym: "N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylhistamine" RELATED [ChEBI:] synonym: "4-(2-acetamidoethyl)imidazole" RELATED [ChEBI:] synonym: "Nalpha-acetylhistamine" RELATED [ChEBI:] synonym: "Nomega-acetylhistamine" RELATED [ChEBI:] synonym: "4-(2-acetylaminoethyl)imidazole" RELATED [ChEBI:] synonym: "N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE" RELATED [PDBeChem:] synonym: "4-(beta-Acetylaminoethyl)imidazole" RELATED [KEGG COMPOUND:] synonym: "C7H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6330 "Beilstein Registry Number" xref: ChEMBL:793243 "ChEMBL COMPOUND" xref: Reaxys:6330 "Reaxys Registry Number" xref: ChemIDplus:673-49-4 "CAS Registry Number" xref: PDBeChem:AHN "PDBeChem" xref: KEGG COMPOUND:C05135 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18295 is_a: CHEBI:22160 [Term] id: CHEBI:63607 name: linezolid alt_id: CHEBI:6477 def: "An organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex." [] synonym: "N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide" RELATED [ChemIDplus:] synonym: "N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "linezolid" RELATED INN [KEGG DRUG:] synonym: "Linezolid" EXACT [KEGG COMPOUND:] synonym: "C16H20FN3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYZROVQLWOKYKF-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7496939 "Reaxys Registry Number" xref: CiteXplore:22037854 "PubMed citation" xref: CiteXplore:21740298 "PubMed citation" xref: ChEMBL:126280 "ChEMBL COMPOUND" xref: CiteXplore:22064542 "PubMed citation" xref: DrugBank:DB00601 "DrugBank" xref: ChemIDplus:165800-03-3 "CAS Registry Number" xref: CiteXplore:22214776 "PubMed citation" xref: Wikipedia:Linezolid "Wikipedia" xref: CiteXplore:21815204 "PubMed citation" xref: CiteXplore:22064533 "PubMed citation" xref: KEGG DRUG:D00947 "KEGG DRUG" xref: CiteXplore:22247123 "PubMed citation" xref: CiteXplore:21899392 "PubMed citation" xref: CiteXplore:22139199 "PubMed citation" xref: CiteXplore:22230331 "PubMed citation" xref: Patent:US5688792 "Patent" xref: CiteXplore:22110086 "PubMed citation" xref: CiteXplore:22134348 "PubMed citation" xref: Patent:WO957271 "Patent" xref: KEGG COMPOUND:165800-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C08146 "KEGG COMPOUND" is_a: CHEBI:55374 is_a: CHEBI:38785 is_a: CHEBI:37143 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:48001 is_a: CHEBI:22160 [Term] id: CHEBI:28515 name: acetoacetamide alt_id: CHEBI:2390 alt_id: CHEBI:22171 def: "A monocarboxylic acid amide that has formula C4H7NO2." [] synonym: "acetylacetamide" RELATED [ChemIDplus:] synonym: "acetoacetic acid amide" RELATED [ChemIDplus:] synonym: "3-oxobutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AAA" RELATED [KEGG COMPOUND:] synonym: "Acetoacetamide" EXACT [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=GCPWJFKTWGFEHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5977-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C11106 "KEGG COMPOUND" xref: ChemIDplus:5977-14-0 "CAS Registry Number" is_a: CHEBI:29347 [Term] id: CHEBI:29348 name: fatty amide alt_id: CHEBI:22310 alt_id: CHEBI:35749 alt_id: CHEBI:22330 alt_id: CHEBI:38838 alt_id: CHEBI:2572 alt_id: CHEBI:13247 def: "A monocarboxylic acid amide derived from a fatty acid." [] synonym: "fatty amide" EXACT [ChEBI:] synonym: "fatty amides" RELATED [LIPID MAPS:] synonym: "Aliphatic amide" RELATED [KEGG COMPOUND:] synonym: "an aliphatic amide" RELATED [UniProt:] synonym: "CHNOR2" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMFA08 "LIPID MAPS class" xref: KEGG COMPOUND:C02244 "KEGG COMPOUND" is_a: CHEBI:18059 is_a: CHEBI:29347 [Term] id: CHEBI:46931 name: capsaicinoid def: "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers." [] synonym: "capsaicinoids" RELATED [ChEBI:] is_a: CHEBI:29348 relationship: has_role CHEBI:26619 [Term] id: CHEBI:3374 name: capsaicin def: "A capsaicinoid that has formula C18H27NO3." [] synonym: "Zostrix" RELATED [KEGG DRUG:] synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "Capsaicin" EXACT [KEGG COMPOUND:] synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "Isodecenoic acid vanillylamide" RELATED [ChemIDplus:] synonym: "C18H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:191783 "ChEMBL COMPOUND" xref: KEGG DRUG:D00250 "KEGG DRUG" xref: ChemIDplus:404-86-4 "CAS Registry Number" xref: Beilstein:2816484 "Beilstein Registry Number" xref: Wikipedia:Capsaicin "Wikipedia" xref: KEGG COMPOUND:404-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C06866 "KEGG COMPOUND" relationship: has_role CHEBI:35481 is_a: CHEBI:46931 relationship: has_role CHEBI:38634 [Term] id: CHEBI:46932 name: dihydrocapsaicin def: "A capsaicinoid that has formula C18H29NO3." [] synonym: "6,7-Dihydrocapsaicin" RELATED [ChemIDplus:] synonym: "8-methyl-N-vanillylnonanamide" RELATED [ChemIDplus:] synonym: "N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2815150 "Beilstein Registry Number" xref: ChEMBL:224942 "ChEMBL COMPOUND" xref: ChemIDplus:19408-84-5 "CAS Registry Number" is_a: CHEBI:46931 [Term] id: CHEBI:46936 name: nonivamide def: "A capsaicinoid that has formula C17H27NO3." [] synonym: "N-(4-hydroxy-3-methoxybenzyl)nonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxymethoxybenzyl pelargonamide" RELATED [ChemIDplus:] synonym: "N-Nonanoyl vanillylamide" RELATED [ChemIDplus:] synonym: "Pseudocapsaicin" RELATED [ChemIDplus:] synonym: "Pelargonyl vanillylamide" RELATED [ChemIDplus:] synonym: "Vanillyl-N-nonylamide" RELATED [ChemIDplus:] synonym: "N-Vanillylnonamide" RELATED [ChemIDplus:] synonym: "N-Vanillylpelargonamide" RELATED [ChemIDplus:] synonym: "C17H27NO3" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RGOVYLWUIBMPGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2144300 "Beilstein Registry Number" xref: ChemIDplus:2444-46-4 "CAS Registry Number" xref: ChEMBL:222567 "ChEMBL COMPOUND" is_a: CHEBI:46931 [Term] id: CHEBI:43778 name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide is_a: CHEBI:22950 is_a: CHEBI:29348 [Term] id: CHEBI:43199 name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide is_a: CHEBI:22950 is_a: CHEBI:29348 [Term] id: CHEBI:116314 name: oleamide alt_id: CHEBI:42271 def: "A fatty amide derived from oleic acid." [] synonym: "(9Z)-octadec-9-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleyl amide" RELATED [ChemIDplus:] synonym: "(9Z)-9-Octadecenamide" RELATED [NIST Chemistry WebBook:] synonym: "Oleic acid amide" RELATED [LIPID MAPS:] synonym: "9-Octadecenamide" RELATED [ChemIDplus:] synonym: "(Z)-Octadec-9-enoic acid amide" RELATED [ChEMBL:] synonym: "Oleylamide" RELATED [ChemIDplus:] synonym: "9Z-octadecenamide" RELATED [LIPID MAPS:] synonym: "cis-9,10-Octadecenoamide" RELATED [NIST Chemistry WebBook:] synonym: "9-Octadecenamide" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-9-Octadecenamide" RELATED [ChemIDplus:] synonym: "C18H35NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:301-02-0 "CAS Registry Number" xref: Beilstein:1726539 "Beilstein Registry Number" xref: ChemIDplus:301-02-0 "CAS Registry Number" xref: LIPID MAPS:LMFA08010004 "LIPID MAPS instance" is_a: CHEBI:29348 [Term] id: CHEBI:58961 name: N-arachidonoylglycine def: "Biologically active derivative of anandamide" [] synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-arachidonoyl glycine" RELATED [LIPID MAPS:] synonym: "N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycine" RELATED [LIPID MAPS:] synonym: "NAGly" RELATED [SUBMITTER:] synonym: "C22H35NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YLEARPUNMCCKMP-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:365787 "ChEMBL COMPOUND" xref: SUBMITTER:LMFA08020003 "LIPID MAPS instance" xref: Beilstein:7652004 "Beilstein Registry Number" is_a: CHEBI:16180 relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:29348 relationship: is_conjugate_acid_of CHEBI:59002 [Term] id: CHEBI:53751 name: linolenic acid anilide def: "An amide conjugate of linolenic acid and aniline." [] synonym: "all-cis-9,12,15-N-phenyloctadecatrieneamide" RELATED [ChEBI:] synonym: "linolenoylanilide" RELATED [ChEBI:] synonym: "linolenic anilide" RELATED [ChEBI:] synonym: "aniline linolenate" RELATED [ChEBI:] synonym: "alpha-linolenic acid anilide" RELATED [ChEBI:] synonym: "alpha-linolenic anilide" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-N-phenyloctadeca-9,12,15-trienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H35NO" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=HZKAKOYDAZMSSR-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6340133 "Beilstein Registry Number" xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:13248 relationship: has_functional_parent CHEBI:27432 is_a: CHEBI:29348 [Term] id: CHEBI:53722 name: linoleylanilide def: "An amide conjugate of linoleic acid and aniline." [] synonym: "cis-9,cis-12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "linoleic acid anilide" RELATED [ChEBI:] synonym: "all-cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "(Z,Z)-N-phenyl-9,12-octadecadienamide" RELATED [ChemIDplus:] synonym: "alpha-linoleic acid anilide" RELATED [ChEBI:] synonym: "(9Z,12Z)-N-phenyl-9,12-octadecadienamide" RELATED [ChEBI:] synonym: "cis,cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "cis,cis-linoleic acid anilide" RELATED [ChEBI:] synonym: "cis-Delta9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "linoleic anilide" RELATED [ChEBI:] synonym: "(9Z,12Z)-N-phenyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37NO" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=HFRLHSQAZLWVEE-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19878-10-5 "CAS Registry Number" xref: Beilstein:3152993 "Beilstein Registry Number" xref: CiteXplore:6205897 "PubMed citation" xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:13248 relationship: has_functional_parent CHEBI:17351 is_a: CHEBI:29348 [Term] id: CHEBI:60054 name: clinolamide def: "The amide obtained by formal condensation of linoleic acid with cyclohexylamine." [] synonym: "(9Z,12Z)-N-cyclohexyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "clinolamide" RELATED INN [ChemIDplus:] synonym: "N-cyclohexyllinoleamide" RELATED [ChemIDplus:] synonym: "(Z,Z)-N-cyclohexyl-9,12-octadecadienamide" RELATED [ChemIDplus:] synonym: "clinolamidum" RELATED INN [ChemIDplus:] synonym: "linoleic acid cyclohexylaminde" RELATED [ChEBI:] synonym: "clinolamida" RELATED INN [ChemIDplus:] synonym: "C24H43NO" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3,(H,25,26)/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=OFSPDNIHQQKLPZ-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3207-50-9 "CAS Registry Number" xref: NIST Chemistry WebBook:3207-50-9 "CAS Registry Number" xref: Beilstein:2702239 "Beilstein Registry Number" is_a: CHEBI:29348 [Term] id: CHEBI:53721 name: oleylanilide def: "The amide resulting from the formal condensation of oleic acid and aniline." [] synonym: "Oleanilide" RELATED [ChemIDplus:] synonym: "Oleoylanilide" RELATED [ChemIDplus:] synonym: "Oleic acid anilide" RELATED [ChemIDplus:] synonym: "Oleyl anilide" RELATED [ChemIDplus:] synonym: "(Z)-N-phenyl-9-octadecenamide" RELATED [ChEBI:] synonym: "(Z)-N-Phenyl-9-octadeceneamide" RELATED [ChemIDplus:] synonym: "cis-9-Octadecenanilide" RELATED [ChemIDplus:] synonym: "(9Z)-N-phenyloctadec-9-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=YPUOCYKJOLQYQS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2752540 "Beilstein Registry Number" xref: CiteXplore:6205897 "PubMed citation" xref: ChemIDplus:5429-85-6 "CAS Registry Number" xref: ChEMBL:116293 "ChEMBL COMPOUND" is_a: CHEBI:13248 relationship: has_functional_parent CHEBI:16196 is_a: CHEBI:29348 [Term] id: CHEBI:61582 name: 5-amino-4-oxo-2-tetradecylnonadecanamide def: "A fatty amide comprising nonadecanamide having tetradecyl, oxo and amino substituents at the 2-, 4- and 5-positions respectively." [] synonym: "5-amino-4-oxo-2-tetradecylnonadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H66N2O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(33(35)37)29-32(36)31(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H2,35,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAPWTVVHYVDAFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21028828 "PubMed citation" is_a: CHEBI:29348 [Term] id: CHEBI:38833 name: decanamide def: "A fatty amide that has formula C10H21NO." [] synonym: "decanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "decylamide" RELATED [NIST Chemistry WebBook:] synonym: "decanoic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "n-decanamide" RELATED [NIST Chemistry WebBook:] synonym: "decan-1-amide" RELATED [ChemIDplus:] synonym: "capramide" RELATED [NIST Chemistry WebBook:] synonym: "C10H21NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUTWLYPCGCUWQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2319-29-1 "CAS Registry Number" xref: Beilstein:906917 "Beilstein Registry Number" xref: ChemIDplus:2319-29-1 "CAS Registry Number" xref: Gmelin:794490 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:29348 [Term] id: CHEBI:15860 name: N-methylhexanamide alt_id: CHEBI:7316 alt_id: CHEBI:21767 alt_id: CHEBI:12519 def: "A fatty amide that has formula C7H15NO." [] synonym: "N-methylcaproamide" RELATED [ChEBI:] synonym: "N-methylhexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylhexanamide" EXACT [KEGG COMPOUND:] synonym: "C7H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPBQSYWXAROOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02722 "KEGG COMPOUND" is_a: CHEBI:29348 [Term] id: CHEBI:22965 name: butanamides is_a: CHEBI:29348 [Term] id: CHEBI:28598 name: (-)-(2R,3R)-2,3-dihydroxybutanamide alt_id: CHEBI:132 alt_id: CHEBI:18485 def: "A butanamide that has formula C4H9NO3." [] synonym: "(2R,3R)-2,3-dihydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "DBA" RELATED [KEGG COMPOUND:] synonym: "(-)-erythro-(2R,3R)-dihydroxybutylamide" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTMJJNPVAMLQGV-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11108 "KEGG COMPOUND" is_a: CHEBI:22965 [Term] id: CHEBI:50724 name: butanamide alt_id: CHEBI:41114 alt_id: CHEBI:22964 def: "A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia." [] synonym: "Butyramid" RELATED [ChEBI:] synonym: "butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoic acid, amide" RELATED [ChemIDplus:] synonym: "butyrylamide" RELATED [ChEBI:] synonym: "n-butyramide" RELATED [NIST Chemistry WebBook:] synonym: "n-C3H7C(O)NH2" RELATED [NIST Chemistry WebBook:] synonym: "n-butylamide" RELATED [NIST Chemistry WebBook:] synonym: "C3H7C(O)NH2" RELATED [ChEBI:] synonym: "n-butanamide" RELATED [ChEBI:] synonym: "BUTYRAMIDE" RELATED [PDBeChem:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "CCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1361528 "Reaxys Registry Number" xref: Beilstein:1361528 "Beilstein Registry Number" xref: Wikipedia:Butanamide "Wikipedia" xref: NIST Chemistry WebBook:541-35-5 "CAS Registry Number" xref: ChemIDplus:541-35-5 "CAS Registry Number" xref: Gmelin:1041422 "Gmelin Registry Number" xref: DrugBank:DB02121 "DrugBank" xref: PDBeChem:BMD "PDBeChem" is_a: CHEBI:22965 [Term] id: CHEBI:50095 name: bucladesine def: "A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP." [] synonym: "bucladesina" RELATED INN [ChemIDplus:] synonym: "3',5'-cyclic AMP dibutyrate" RELATED [ChemIDplus:] synonym: "dibutyryladenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "bucladesinum" RELATED INN [ChemIDplus:] synonym: "6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6),O(2')-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryladenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic 3',5'-adenylic acid" RELATED [ChemIDplus:] synonym: "dibutyryl-3',5'-AMP" RELATED [ChemIDplus:] synonym: "N(6),2'-O-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "N(6),2'-O-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cyclic 3',5'-AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-cyclic phosphate" RELATED [ChemIDplus:] synonym: "bucladesine" RELATED INN [ChemIDplus:] synonym: "dibutyryl cyclic adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryladenosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl-3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl 3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "C18H24N5O8P" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJGYSWNGNKCJSB-YVLZZHOMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:871714 "Reaxys Registry Number" xref: KEGG DRUG:362-74-3 "CAS Registry Number" xref: ChemIDplus:362-74-3 "CAS Registry Number" xref: KEGG DRUG:D07546 "KEGG DRUG" xref: Beilstein:871714 "Beilstein Registry Number" xref: CiteXplore:15231695 "PubMed citation" xref: ChEMBL:542681 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17489 is_a: CHEBI:50477 is_a: CHEBI:19834 is_a: CHEBI:22965 relationship: has_role CHEBI:48705 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38147 [Term] id: CHEBI:18120 name: 5-aminopentanamide alt_id: CHEBI:12110 alt_id: CHEBI:20548 alt_id: CHEBI:2036 def: "A fatty amide consisting of pentanamide having an amino substituent at the 5-position." [] synonym: "5-aminovaleric acid amide" RELATED [ChEBI:] synonym: "5-aminopentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminovaleramide" RELATED [ChEBI:] synonym: "5-Aminopentanamide" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:13023-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C00990 "KEGG COMPOUND" is_a: CHEBI:29348 relationship: is_conjugate_base_of CHEBI:58382 [Term] id: CHEBI:39623 name: N-benzyl-2-(2,6-dimethylphenoxy)-N-[((3R,4S)-4-\{[isobutyl(phenylsulfonyl)amino]methyl\}pyrrolidin-3-yl)methyl]acetamide is_a: CHEBI:38260 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:43964 name: 7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-2H-chromene-3-carboxamide is_a: CHEBI:23403 is_a: CHEBI:35356 is_a: CHEBI:38275 is_a: CHEBI:29347 [Term] id: CHEBI:44987 name: (2S)-N-((1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-\{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino\}propyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is_a: CHEBI:46733 is_a: CHEBI:38275 is_a: CHEBI:38295 is_a: CHEBI:29347 [Term] id: CHEBI:40696 name: N-\{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl\}-1,3-thiazole-4-carboxamide is_a: CHEBI:38418 is_a: CHEBI:35622 is_a: CHEBI:29347 is_a: CHEBI:46770 [Term] id: CHEBI:46770 name: pyrrolidinecarboxamide synonym: "pyrrolidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:29347 [Term] id: CHEBI:40149 name: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide def: "A pyrrolidinecarboxamide that has formula C17H22N2O2." [] synonym: "(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE" EXACT [PDBeChem:] synonym: "C17H22N2O2" RELATED FORMULA [PDBeChem:] synonym: "O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVUSHGJZBZMDML-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:566 "PDBeChem" is_a: CHEBI:46770 [Term] id: CHEBI:3745 name: clindamycin def: "A S-glycosyl compound that has formula C18H33ClN2O5S." [] synonym: "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside" RELATED [ChemIDplus:] synonym: "7(S)-Chloro-7-deoxylincomycin" RELATED [ChemIDplus:] synonym: "7-CDL" RELATED [ChemIDplus:] synonym: "Clindamycin" EXACT [KEGG COMPOUND:] synonym: "Cleocin (TN)" RELATED [KEGG DRUG:] synonym: "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33ClN2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06914 "KEGG COMPOUND" xref: ChemIDplus:18323-44-9 "CAS Registry Number" xref: ChEMBL:471539 "ChEMBL COMPOUND" xref: KEGG COMPOUND:18323-44-9 "CAS Registry Number" xref: KEGG DRUG:D00277 "KEGG DRUG" is_a: CHEBI:23007 is_a: CHEBI:35275 is_a: CHEBI:46770 [Term] id: CHEBI:3746 name: clindamycin phosphate relationship: has_functional_parent CHEBI:3745 is_a: CHEBI:22529 [Term] id: CHEBI:43968 name: meropenem def: "A carbapenemcarboxylic acid that has formula C17H25N3O5S." [] synonym: "meropenem" RELATED INN [ChEBI:] synonym: "meropenemum" RELATED INN [DrugBank:] synonym: "Antibiotic SM 7338" RELATED [DrugBank:] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "Meropenem" EXACT [ChemIDplus:] synonym: "meropenem anhydrous" RELATED [ChemIDplus:] synonym: "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C17H25N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMJNNHOOLUXYBV-PQTSNVLCSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Meropenem "Wikipedia" xref: ChemIDplus:96036-03-2 "CAS Registry Number" xref: PDBeChem:MER "PDBeChem" xref: Patent:US4943569 "Patent" xref: Beilstein:6826115 "Beilstein Registry Number" xref: ChEMBL:126386 "ChEMBL COMPOUND" xref: Patent:EP126587 "Patent" xref: DrugBank:DB00760 "DrugBank" is_a: CHEBI:46634 is_a: CHEBI:46770 [Term] id: CHEBI:47073 name: (2R,4R)-N(1)-(4-chlorophenyl)-N(2)-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide is_a: CHEBI:46770 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:22888 [Term] id: CHEBI:47145 name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:46770 [Term] id: CHEBI:47150 name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:37141 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:47116 name: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:47165 name: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:39727 name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide is_a: CHEBI:38298 is_a: CHEBI:24780 is_a: CHEBI:38338 is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:47059 name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl\}-L-prolinamide is_a: CHEBI:36683 is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:47058 name: beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:404903 name: ertapenem alt_id: CHEBI:471574 def: "Meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract." [] synonym: "(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "ERTAPENEM" EXACT [ChEMBL:] synonym: "(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ertapenem" RELATED INN [KEGG DRUG:] synonym: "(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid" RELATED [ChEBI:] synonym: "C22H25N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00303 "DrugBank" xref: ChemIDplus:153832-46-3 "CAS Registry Number" xref: Patent:WO9315078 "Patent" xref: KEGG DRUG:D07908 "KEGG DRUG" xref: Beilstein:9025520 "Beilstein Registry Number" xref: KEGG DRUG:153832-46-3 "CAS Registry Number" xref: Wikipedia:Ertapenem "Wikipedia" xref: Patent:US5478820 "Patent" is_a: CHEBI:46634 is_a: CHEBI:46770 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:60071 [Term] id: CHEBI:46853 name: piperazinecarboxamide synonym: "piperazinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26144 is_a: CHEBI:29347 [Term] id: CHEBI:39666 name: 1-[2-hydroxy-4-(2-hydroxy-5-methylcyclopentylcarbamoyl)-5-phenylpentyl]-4-(3-pyridin-3-ylpropionyl)piperazine-2-(N-tert-butyl)carboxamide is_a: CHEBI:23003 is_a: CHEBI:46845 is_a: CHEBI:46853 [Term] id: CHEBI:43700 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-phenylmethyl-4-hydroxy-5-[(2S)-4-(benzofuran-2-ylmethyl)-2-(tert-butylaminocarbonyl)piperazin-1-yl]pentanamide is_a: CHEBI:46853 is_a: CHEBI:46940 is_a: CHEBI:38830 is_a: CHEBI:46845 [Term] id: CHEBI:46513 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-5-[(2S)-2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(phenylmethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:38298 is_a: CHEBI:46845 is_a: CHEBI:46940 [Term] id: CHEBI:46549 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:46940 is_a: CHEBI:46845 is_a: CHEBI:38198 [Term] id: CHEBI:46501 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:46845 is_a: CHEBI:38298 is_a: CHEBI:46940 [Term] id: CHEBI:47109 name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-\{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino\}-5-oxopentyl]-N-tert-butyl-4-\{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl\}piperazine-2-carboxamide is_a: CHEBI:46853 is_a: CHEBI:38314 [Term] id: CHEBI:55356 name: (R)-piperazine-2-carboxamide def: "A piperazine-2-carboxamide having (R)-configuration." [] synonym: "(2R)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7794124 "Beilstein Registry Number" is_a: CHEBI:46853 relationship: is_enantiomer_of CHEBI:55391 relationship: is_conjugate_base_of CHEBI:58916 [Term] id: CHEBI:55359 name: (R)-N-tert-butylpiperazine-2-carboxamide def: "An N-tert-butyl substituted piperazine-2-carboxamide having (R)-configuration." [] synonym: "(2R)-N-tert-butylpiperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEZDMLLCIUSINT-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8203324 "Beilstein Registry Number" is_a: CHEBI:46853 relationship: is_conjugate_base_of CHEBI:60254 [Term] id: CHEBI:55391 name: (S)-piperazine-2-carboxamide def: "A piperazine-2-carboxamide having (S)-configuration." [] synonym: "(2S)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7288174 "Beilstein Registry Number" is_a: CHEBI:46853 relationship: is_enantiomer_of CHEBI:55356 relationship: is_conjugate_base_of CHEBI:58919 [Term] id: CHEBI:46921 name: indolecarboxamide synonym: "indolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:29347 [Term] id: CHEBI:43554 name: N-(4-\{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:46921 is_a: CHEBI:38669 [Term] id: CHEBI:44338 name: 1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-5-nitro-1H-indole-3-carboxamide is_a: CHEBI:21731 is_a: CHEBI:46921 is_a: CHEBI:35716 is_a: CHEBI:19569 [Term] id: CHEBI:43693 name: N-(4-\{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:38669 is_a: CHEBI:46921 is_a: CHEBI:46942 is_a: CHEBI:48585 [Term] id: CHEBI:47487 name: 1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:48613 is_a: CHEBI:36683 [Term] id: CHEBI:47486 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide is_a: CHEBI:48613 is_a: CHEBI:46921 is_a: CHEBI:36683 is_a: CHEBI:18379 is_a: CHEBI:26961 is_a: CHEBI:55373 [Term] id: CHEBI:47485 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:26961 is_a: CHEBI:55373 is_a: CHEBI:36683 is_a: CHEBI:48613 [Term] id: CHEBI:43486 name: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide is_a: CHEBI:48613 is_a: CHEBI:46921 [Term] id: CHEBI:46937 name: QX-314 def: "A monocarboxylic acid amide that has formula C16H27N2O." [] synonym: "2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O" RELATED FORMULA [ChEBI:] synonym: "CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYEBKOFMWAMBFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21306-56-9 "CAS Registry Number" xref: Beilstein:3909550 "Beilstein Registry Number" xref: ChEMBL:754446 "ChEMBL COMPOUND" relationship: has_role CHEBI:36333 is_a: CHEBI:29347 [Term] id: CHEBI:46428 name: N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl\}cyclopropanecarboxamide is_a: CHEBI:46920 is_a: CHEBI:46848 is_a: CHEBI:29347 is_a: CHEBI:26410 is_a: CHEBI:38338 [Term] id: CHEBI:43574 name: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide is_a: CHEBI:26513 is_a: CHEBI:25477 is_a: CHEBI:29347 is_a: CHEBI:36588 is_a: CHEBI:46948 [Term] id: CHEBI:44189 name: (1R)-2-[(cyanomethyl)amino]-1-(\{[2-(difluoromethoxy)benzyl]sulfonyl\}methyl)-2-oxoethyl morpholine-4-carboxylate is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:18379 is_a: CHEBI:29347 is_a: CHEBI:23003 [Term] id: CHEBI:41074 name: (4S)-4-\{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino\}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:26961 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:29347 [Term] id: CHEBI:45654 name: ethyl 3-phenyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}propionate is_a: CHEBI:36393 is_a: CHEBI:29347 is_a: CHEBI:35358 is_a: CHEBI:33308 [Term] id: CHEBI:41511 name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid is_a: CHEBI:38785 is_a: CHEBI:29347 is_a: CHEBI:38610 [Term] id: CHEBI:44210 name: (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide is_a: CHEBI:38329 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:44203 name: (5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide is_a: CHEBI:35358 is_a: CHEBI:29347 is_a: CHEBI:38329 [Term] id: CHEBI:40306 name: N-[(1S)-3-methyl-1-(\{(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl\}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is_a: CHEBI:38785 is_a: CHEBI:38830 is_a: CHEBI:46986 is_a: CHEBI:38193 is_a: CHEBI:29347 [Term] id: CHEBI:42099 name: 9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide is_a: CHEBI:22213 is_a: CHEBI:29347 is_a: CHEBI:38785 [Term] id: CHEBI:41259 name: N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N(2)-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide is_a: CHEBI:35358 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:29347 [Term] id: CHEBI:40156 name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is_a: CHEBI:24129 is_a: CHEBI:26151 is_a: CHEBI:29347 is_a: CHEBI:18379 [Term] id: CHEBI:39709 name: N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl\}butyl]-1-benzofuran-2-carboxamide is_a: CHEBI:38830 is_a: CHEBI:29347 is_a: CHEBI:46986 is_a: CHEBI:48100 [Term] id: CHEBI:47668 name: 1,3-selenazole-4-carboxamide adenine beta-methylenedinucleotide is_a: CHEBI:48101 is_a: CHEBI:48103 relationship: has_functional_parent CHEBI:40730 is_a: CHEBI:29347 is_a: CHEBI:37040 [Term] id: CHEBI:39489 name: N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl\}sulfonyl)-L-valine is_a: CHEBI:38830 relationship: has_parent_hydride CHEBI:17097 is_a: CHEBI:27267 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:43344 name: N-[(1S)-1-\{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl\}-3-methylbutyl]-1-benzofuran-2-carboxamide is_a: CHEBI:48105 is_a: CHEBI:48100 is_a: CHEBI:38830 is_a: CHEBI:29347 [Term] id: CHEBI:42565 name: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide is_a: CHEBI:37948 is_a: CHEBI:38831 is_a: CHEBI:38835 is_a: CHEBI:29347 [Term] id: CHEBI:46089 name: 5'-O-[(S)-\{[6-(\{[6-(\{6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl\}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl\}amino)hexyl]oxy\}(hydroxy)phosphoryl]thymidine is_a: CHEBI:48133 is_a: CHEBI:36995 is_a: CHEBI:29347 [Term] id: CHEBI:45057 name: 5'-O-\{(S)-hydroxy[(3-\{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino\}propanoyl)oxy]phosphoryl\}cytidine is_a: CHEBI:23521 is_a: CHEBI:39457 is_a: CHEBI:29347 [Term] id: CHEBI:47669 name: 1,3-selenazole-4-carboxamide adenine dinucleotide is_a: CHEBI:29347 is_a: CHEBI:48103 is_a: CHEBI:37040 relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:47113 name: (2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-\{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl\}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid is_a: CHEBI:36683 is_a: CHEBI:38099 is_a: CHEBI:37948 is_a: CHEBI:24789 is_a: CHEBI:25384 is_a: CHEBI:29347 [Term] id: CHEBI:39502 name: butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-(\{[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl\}amino)-2-hydroxypropanoate is_a: CHEBI:48337 is_a: CHEBI:29347 is_a: CHEBI:35358 is_a: CHEBI:36243 [Term] id: CHEBI:44532 name: (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-\{[2-(4-hydroxyphenyl)ethyl]carbamoyl\}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate is_a: CHEBI:48338 is_a: CHEBI:33853 is_a: CHEBI:29347 is_a: CHEBI:35285 [Term] id: CHEBI:40415 name: 3-(\{cis-4-[(2-\{[2-(acetylamino)ethyl]disulfanyl\}ethyl)carbamoyl]cyclohexyl\}carbamoyl)pyrazine-2-carboxylic acid is_a: CHEBI:29347 is_a: CHEBI:35489 is_a: CHEBI:48345 [Term] id: CHEBI:43314 name: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:22512 is_a: CHEBI:29347 [Term] id: CHEBI:43413 name: (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:35359 is_a: CHEBI:29347 [Term] id: CHEBI:47483 name: (5S)-2-\{2-[(4-bromophenyl)sulfonyl]ethyl\}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:37141 is_a: CHEBI:35359 is_a: CHEBI:29347 [Term] id: CHEBI:4798 name: entacapone def: "A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group." [] synonym: "entacapone" RELATED INN [KEGG DRUG:] synonym: "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide" RELATED [Patent:] synonym: "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide" RELATED [ChemIDplus:] synonym: "Entacapone" EXACT [KEGG COMPOUND:] synonym: "Comtan" RELATED BRAND_NAME [DrugBank:] synonym: "Comtess" RELATED [DrugBank:] synonym: "entacapona" RELATED INN [ChemIDplus:] synonym: "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "entacaponum" RELATED INN [ChemIDplus:] synonym: "C14H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:130929-57-6 "CAS Registry Number" xref: CiteXplore:11244274 "PubMed citation" xref: CiteXplore:15875340 "PubMed citation" xref: CiteXplore:11586115 "PubMed citation" xref: Wikipedia:Entacapone "Wikipedia" xref: ChEMBL:192412 "ChEMBL COMPOUND" xref: DrugBank:DB00494 "DrugBank" xref: Patent:EP426468 "Patent" xref: Patent:WO2005063693 "Patent" xref: Patent:US6599530 "Patent" xref: CiteXplore:12952501 "PubMed citation" xref: Reaxys:8158723 "Reaxys Registry Number" xref: CiteXplore:15878587 "PubMed citation" xref: CiteXplore:19879254 "PubMed citation" xref: CiteXplore:11732751 "PubMed citation" xref: KEGG COMPOUND:130929-57-6 "CAS Registry Number" xref: Patent:US5135950 "Patent" xref: CiteXplore:15992091 "PubMed citation" xref: CiteXplore:19578428 "PubMed citation" xref: KEGG COMPOUND:C07943 "KEGG COMPOUND" xref: KEGG DRUG:D00781 "KEGG DRUG" xref: CiteXplore:15698633 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:18379 is_a: CHEBI:33566 relationship: has_role CHEBI:48406 relationship: has_role CHEBI:48407 [Term] id: CHEBI:48380 name: 3-O-ethylentacapone def: "A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted to the corresponding ethyl ether." [] synonym: "N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] synonym: "(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O5" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(cc(c1O)[N+]([O-])=O)\\C=C(/C#N)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FGJZUPPLPIHQSE-KPKJPENVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2005063693 "Patent" xref: Reaxys:14426074 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:48385 relationship: has_functional_parent CHEBI:4798 is_a: CHEBI:29347 is_a: CHEBI:18379 is_a: CHEBI:35716 is_a: CHEBI:33853 is_a: CHEBI:35618 [Term] id: CHEBI:48381 name: 3-O-methylentacapone def: "A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted to the corresponding methyl ether." [] synonym: "(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] synonym: "C15H17N3O5" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZRYCCTAIVEQP-IZZDOVSWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14426069 "Reaxys Registry Number" xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:48385 relationship: has_functional_parent CHEBI:4798 is_a: CHEBI:35716 is_a: CHEBI:35618 is_a: CHEBI:29347 is_a: CHEBI:18379 is_a: CHEBI:33853 [Term] id: CHEBI:48438 name: pyrimidinecarboxamide synonym: "pyrimidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:29347 [Term] id: CHEBI:44912 name: N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide is_a: CHEBI:48438 [Term] id: CHEBI:44684 name: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide is_a: CHEBI:48438 is_a: CHEBI:37143 [Term] id: CHEBI:593538 name: N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide alt_id: CHEBI:44802 alt_id: CHEBI:572327 def: "A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents." [] synonym: "N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16N6O2" RELATED FORMULA [ChEBI:] synonym: "O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=NHPBWKYFMTXWAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:48438 [Term] id: CHEBI:48470 name: amidobenzoic acid synonym: "amidobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:29347 [Term] id: CHEBI:47621 name: 2-(2,4-dichlorobenzoylamino)-5-(pyrimidin-2-yloxy)benzoic acid is_a: CHEBI:36683 is_a: CHEBI:48470 is_a: CHEBI:48535 [Term] id: CHEBI:52745 name: 5-(N-hexadecanoyl)aminofluorescin def: "A fluorescin compound having a hexadecanoylamino substituent at the 5-position." [] synonym: "haf" RELATED [ChEBI:] synonym: "5-(hexadecanoylamino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-28(31(22-25)36(41)42)35-29-20-17-26(38)23-32(29)43-33-24-27(39)18-21-30(33)35/h16-24,38H,2-15H2,1H3,(H,37,40)(H,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIOAQWNBYGPMHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6551409 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:42492 relationship: has_role CHEBI:51217 is_a: CHEBI:48470 [Term] id: CHEBI:16606 name: N-benzoyl-4-hydroxyanthranilic acid alt_id: CHEBI:7249 alt_id: CHEBI:12589 alt_id: CHEBI:21678 def: "The N-benzoyl-4-hydroxy derivative of anthranilic acid." [] synonym: "2-(benzoylamino)-4-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-benzamido-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoyl-4-hydroxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "C14H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOUTQJDMGSCPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3354920 "Beilstein Registry Number" xref: KEGG COMPOUND:C04207 "KEGG COMPOUND" xref: ChemIDplus:85915-70-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:57833 is_a: CHEBI:48470 [Term] id: CHEBI:50037 name: N-benzoylanthranilic acid def: "An amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position." [] synonym: "dianthramid B" RELATED [ChEBI:] synonym: "2-benzamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-carboxybenzanilide" RELATED [ChEBI:] synonym: "o-benzamidobenzoic acid" RELATED [ChEBI:] synonym: "2-(Benzoylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "C14H11NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:579-93-1 "CAS Registry Number" xref: ChEMBL:431973 "ChEMBL COMPOUND" xref: Reaxys:1115814 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:17331 is_a: CHEBI:48470 [Term] id: CHEBI:36575 name: N-formylanthranilic acid alt_id: CHEBI:19417 alt_id: CHEBI:5154 def: "An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group." [] synonym: "2-(Formylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-(Formylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:784854 "ChEMBL COMPOUND" xref: Reaxys:1102568 "Reaxys Registry Number" xref: ChemIDplus:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:C05653 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:18410 is_a: CHEBI:48470 relationship: has_functional_parent CHEBI:30754 [Term] id: CHEBI:36555 name: N-acetylanthranilic acid alt_id: CHEBI:32578 alt_id: CHEBI:19414 def: "An amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group." [] synonym: "o-Acetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Acetoaminobenzoic acid" RELATED [ChemIDplus:] synonym: "2-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxyacetanilide" RELATED [ChemIDplus:] synonym: "2-(Acetylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-(Acetylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "N-Acetylanthranilic acid" EXACT [ChemIDplus:] synonym: "C9H9NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QSACCXVHEVWNMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:880371 "Reaxys Registry Number" xref: Beilstein:880371 "Beilstein Registry Number" xref: ChemIDplus:89-52-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:16803 is_a: CHEBI:48470 [Term] id: CHEBI:46171 name: 4-acetamidobenzoic acid def: "A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4." [] synonym: "acedobene" RELATED INN [DrugBank:] synonym: "4-Acetylaminobenzoic acid" RELATED [DrugBank:] synonym: "acedoben" RELATED INN [DrugBank:] synonym: "4-(Acetylamino)benzoic acid" RELATED [DrugBank:] synonym: "p-Acetylaminobenzoic acid" RELATED [DrugBank:] synonym: "4-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-PABA" RELATED [DrugBank:] synonym: "4-Carboxyacetanilide" RELATED [DrugBank:] synonym: "p-Acetoaminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PARA ACETAMIDO BENZOIC ACID" RELATED [PDBeChem:] synonym: "acedobenum" RELATED INN [DrugBank:] synonym: "N-Acetyl-p-aminobenzoic acid" RELATED [DrugBank:] synonym: "p-Acetamidobenzoic acid" RELATED [DrugBank:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QCXJEYYXVJIFCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TYZ "PDBeChem" xref: ChemIDplus:556-08-1 "CAS Registry Number" xref: NIST Chemistry WebBook:556-08-1 "CAS Registry Number" xref: CiteXplore:11808848 "PubMed citation" xref: DrugBank:DB04500 "DrugBank" xref: Reaxys:390602 "Reaxys Registry Number" xref: ChEMBL:287694 "ChEMBL COMPOUND" xref: CiteXplore:7585581 "PubMed citation" is_a: CHEBI:48470 relationship: has_functional_parent CHEBI:30753 relationship: is_conjugate_acid_of CHEBI:63815 [Term] id: CHEBI:63816 name: 4-acetamidosalicylic acid def: "A amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4." [] synonym: "4-Azetaminosalizylsaeure" RELATED [ChemIDplus:] synonym: "p-Acetamidosalicylic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl-p-aminosalicylic acid" RELATED [ChemIDplus:] synonym: "4-(Acetylamino)-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "Acide 4-acetaminosalicylique" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-aminosalicyclic acid" RELATED [ChemIDplus:] synonym: "4-acetamido-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTVSGCNBZPRBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-86-2 "CAS Registry Number" xref: ChemIDplus:395899 "Beilstein Registry Number" xref: Reaxys:395899 "Reaxys Registry Number" is_a: CHEBI:48470 is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:64210 name: 4-\{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino\}benzoic acid def: "An amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist." [] synonym: "Am 580" RELATED [ChemIDplus:] synonym: "CD 336" RELATED [ChemIDplus:] synonym: "CD-336" RELATED [ChemIDplus:] synonym: "AM580" RELATED [ChEBI:] synonym: "AM-580" RELATED [ChemIDplus:] synonym: "4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=SZWKGOZKRMMLAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21310893 "PubMed citation" xref: CiteXplore:21715427 "PubMed citation" xref: CiteXplore:20453882 "PubMed citation" xref: CiteXplore:18416830 "PubMed citation" xref: ChemIDplus:3565084 "Beilstein Registry Number" xref: CiteXplore:21150871 "PubMed citation" xref: ChemIDplus:102121-60-8 "CAS Registry Number" xref: CiteXplore:19700416 "PubMed citation" xref: CiteXplore:18271925 "PubMed citation" xref: CiteXplore:22353356 "PubMed citation" xref: ChEMBL:209312 "ChEMBL COMPOUND" xref: PDB:3KMR "PDB" xref: CiteXplore:20147703 "PubMed citation" xref: Reaxys:3565084 "Reaxys Registry Number" xref: CiteXplore:22258322 "PubMed citation" xref: CiteXplore:19790202 "PubMed citation" is_a: CHEBI:48470 is_a: CHEBI:36786 relationship: has_role CHEBI:50741 relationship: has_role CHEBI:35610 [Term] id: CHEBI:40343 name: 7-amino-1-methyl-3-[2-methyl-5-(\{[3-(trifluoromethyl)phenyl]carbonyl\}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium is_a: CHEBI:48514 is_a: CHEBI:29347 is_a: CHEBI:37143 [Term] id: CHEBI:43192 name: N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide is_a: CHEBI:46908 is_a: CHEBI:48536 is_a: CHEBI:29347 [Term] id: CHEBI:40456 name: (2S)-N-[(1S,3S,4S)-1-benzyl-4-\{[(2,6-dimethylphenoxy)acetyl]amino\}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide is_a: CHEBI:38337 is_a: CHEBI:29347 [Term] id: CHEBI:39984 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl\}acetamide is_a: CHEBI:38338 is_a: CHEBI:46969 is_a: CHEBI:29347 [Term] id: CHEBI:41363 name: N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino\}pyrimidin-2-yl)amino]phenyl\}cyclopropanecarboxamide is_a: CHEBI:29347 is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:45422 name: propionamide def: "A monocarboxylic acid amide that has formula C3H7NO." [] synonym: "Propionic amide" RELATED [ChemIDplus:] synonym: "Propanimidic acid" RELATED [ChemIDplus:] synonym: "PROPIONAMIDE" EXACT [PDBeChem:] synonym: "propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionimidic acid" RELATED [ChemIDplus:] synonym: "Propionic acid amide" RELATED [ChemIDplus:] synonym: "Propylamide" RELATED [ChemIDplus:] synonym: "C3H7NO" RELATED FORMULA [PDBeChem:] synonym: "CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ROP "PDBeChem" xref: ChemIDplus:79-05-0 "CAS Registry Number" xref: Beilstein:969258 "Beilstein Registry Number" xref: NIST Chemistry WebBook:79-05-0 "CAS Registry Number" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:48445 name: N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A methoxynaphthalene that has formula C17H21NO3." [] synonym: "N-[3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873140 "Patent" relationship: has_functional_parent CHEBI:45422 is_a: CHEBI:48851 [Term] id: CHEBI:48446 name: N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." [] synonym: "N-[(2S)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 relationship: is_enantiomer_of CHEBI:48447 [Term] id: CHEBI:48447 name: N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." [] synonym: "N-[(2R)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 relationship: is_enantiomer_of CHEBI:48446 [Term] id: CHEBI:47440 name: (2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino\}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl\}propanamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:45422 [Term] id: CHEBI:40128 name: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide is_a: CHEBI:26410 is_a: CHEBI:29347 is_a: CHEBI:55370 [Term] id: CHEBI:48575 name: 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:29347 is_a: CHEBI:37143 is_a: CHEBI:35624 is_a: CHEBI:37948 is_a: CHEBI:23230 is_a: CHEBI:55370 [Term] id: CHEBI:42619 name: (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:42421 name: (2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:42464 name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:44541 name: (2S)-N-\{(1R,2R)-1-benzyl-2-hydroxy-3-[(\{4-[(E)-(hydroxyimino)methyl]phenyl\}sulfonyl)(2-methylpropyl)amino]propyl\}-3-methyl-2-\{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl\}butanamide is_a: CHEBI:29347 is_a: CHEBI:38418 is_a: CHEBI:35358 is_a: CHEBI:22307 is_a: CHEBI:55370 [Term] id: CHEBI:48592 name: piperidinecarboxamide synonym: "piperidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:29347 [Term] id: CHEBI:3215 name: bupivacaine alt_id: CHEBI:250882 def: "A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which N-butylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." [] synonym: "DL-Bupivacaine" RELATED [ChemIDplus:] synonym: "bupivacaine" RELATED INN [ChemIDplus:] synonym: "Carbostesin" RELATED [NIST Chemistry WebBook:] synonym: "bupivacainum" RELATED INN [ChemIDplus:] synonym: "1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "Bupivacaine" EXACT [KEGG COMPOUND:] synonym: "bupivacaina" RELATED INN [ChemIDplus:] synonym: "dl-1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "(+-)-Bupivacaine" RELATED [ChemIDplus:] synonym: "1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28N2O" RELATED FORMULA [ChEBI:] synonym: "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00297 "DrugBank" xref: KEGG COMPOUND:38396-39-3 "CAS Registry Number" xref: KEGG COMPOUND:2180-92-9 "CAS Registry Number" xref: ChemIDplus:38396-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2180-92-9 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C07529 "KEGG COMPOUND" xref: Wikipedia:Bupivacaine "Wikipedia" xref: KEGG DRUG:D07552 "KEGG DRUG" xref: Patent:US2955111 "Patent" is_a: CHEBI:48592 relationship: has_role CHEBI:36333 [Term] id: CHEBI:6149 name: levobupivacaine def: "The (S)-(-)-enantiomer of bupivacaine." [] synonym: "(-)-bupivacaine" RELATED [ChEBI:] synonym: "L-(-)-1-Butyl-2',6'-pipecoloxylidide" RELATED [KEGG COMPOUND:] synonym: "levobupivacaine" RELATED INN [ChemIDplus:] synonym: "(S)-bupivacaine" RELATED [ChEBI:] synonym: "Levobupivacaine" EXACT [KEGG COMPOUND:] synonym: "(S)-1-butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-bupivacaine" RELATED [ChemIDplus:] synonym: "C18H28N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:27262-47-1 "CAS Registry Number" xref: Wikipedia:Levobupivacaine "Wikipedia" xref: DrugBank:DB01002 "DrugBank" xref: KEGG COMPOUND:C07887 "KEGG COMPOUND" xref: KEGG DRUG:D08116 "KEGG DRUG" xref: Reaxys:5382240 "Reaxys Registry Number" xref: ChemIDplus:27262-47-1 "CAS Registry Number" xref: ChEMBL:775144 "ChEMBL COMPOUND" is_a: CHEBI:3215 relationship: has_role CHEBI:36333 relationship: is_enantiomer_of CHEBI:60790 [Term] id: CHEBI:60790 name: dextrobupivacaine def: "The (R)-(+)-enantiomer of bupivacaine." [] synonym: "(R)-bupivacaine" RELATED [ChEBI:] synonym: "(+)-bupivacaine" RELATED [ChEBI:] synonym: "D-(+)-bupivacaine" RELATED [ChemIDplus:] synonym: "D-(+)-1-butyl-2',6'-pipecoloxylidide" RELATED [ChEBI:] synonym: "D-bupivacaine" RELATED [ChEBI:] synonym: "D-1-butyl-2',6'-pipecoloxylidide" RELATED [ChEBI:] synonym: "(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-bupivacaine" RELATED [ChEBI:] synonym: "C18H28N2O" RELATED FORMULA [ChEBI:] synonym: "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEBVLXFERQHONN-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27262-45-9 "CAS Registry Number" xref: ChEMBL:415122 "ChEMBL COMPOUND" xref: Reaxys:5382239 "Reaxys Registry Number" is_a: CHEBI:3215 relationship: is_enantiomer_of CHEBI:6149 [Term] id: CHEBI:44871 name: (2S)-1-\{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl\}-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:38295 is_a: CHEBI:46733 is_a: CHEBI:48592 [Term] id: CHEBI:45056 name: (2S)-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:48592 [Term] id: CHEBI:6759 name: mepivacaine alt_id: CHEBI:247981 def: "A piperidinecarboxamide-based local amide anaesthetic (amide caine) in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond." [] synonym: "N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide" RELATED [ChemIDplus:] synonym: "mepivacaine" RELATED INN [ChemIDplus:] synonym: "DL-Mepivacaine" RELATED [NIST Chemistry WebBook:] synonym: "mepivacaina" RELATED INN [ChemIDplus:] synonym: "mepivacainum" RELATED INN [ChemIDplus:] synonym: "Carbocaine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-1-Methyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide" RELATED [NIST Chemistry WebBook:] synonym: "C15H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07528 "KEGG COMPOUND" xref: Beilstein:211230 "Beilstein Registry Number" xref: Wikipedia:Mepivacaine "Wikipedia" xref: NIST Chemistry WebBook:96-88-8 "CAS Registry Number" xref: DrugBank:DB00961 "DrugBank" xref: KEGG COMPOUND:96-88-8 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: ChemIDplus:96-88-8 "CAS Registry Number" xref: KEGG DRUG:D08181 "KEGG DRUG" xref: CiteXplore:9013953 "PubMed citation" is_a: CHEBI:48592 relationship: has_role CHEBI:36333 [Term] id: CHEBI:60116 name: nipecotamide def: "The amide resulting from the formal condensation of nipecotic acid with ammonia." [] synonym: "3-piperidinecarboxamide" RELATED [ChEBI:] synonym: "hexahydronicotinamide" RELATED [ChEBI:] synonym: "piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "nipecotic acid amide" RELATED [ChemIDplus:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOCPVIXARZNQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1070077 "ChEMBL COMPOUND" xref: Beilstein:112896 "Beilstein Registry Number" xref: ChemIDplus:4138-26-5 "CAS Registry Number" is_a: CHEBI:48592 [Term] id: CHEBI:60115 name: (S)-nipecotamide def: "The (3S)-enantiomer of nipecotamide." [] synonym: "(3S)-piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-piperidine-3-carboxamide" RELATED [ChEBI:] synonym: "(3S)-nipecotic acid amide" RELATED [ChEBI:] synonym: "(S)-nipecotic acid amide" RELATED [ChEBI:] synonym: "(3S)-hexahydronicotinamide" RELATED [ChEBI:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@H]1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOCPVIXARZNQN-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:60113 is_a: CHEBI:60116 [Term] id: CHEBI:60113 name: (R)-nipecotamide def: "The (3R)-enantiomer of nipecotamide." [] synonym: "(R)-piperidine-3-carboxamide" RELATED [ChEBI:] synonym: "(R)-nipecotic acid amide" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-nipecotic acid amide" RELATED [ChEBI:] synonym: "(3R)-hexahydronicotinamide" RELATED [ChEBI:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H]1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOCPVIXARZNQN-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471640 "Beilstein Registry Number" xref: ChEMBL:1002928 "ChEMBL COMPOUND" relationship: is_enantiomer_of CHEBI:60115 is_a: CHEBI:60116 relationship: is_conjugate_base_of CHEBI:60118 [Term] id: CHEBI:8890 name: (S)-ropivacaine alt_id: CHEBI:718203 def: "A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." [] synonym: "Ropivacaine" RELATED [KEGG COMPOUND:] synonym: "L-N-n-propylpipecolic acid-2,6-xylidide" RELATED [ChEBI:] synonym: "(S)-(-)-1-propyl-2',6'-pipecoloxylidide" RELATED [ChEBI:] synonym: "ropivacainum" RELATED INN [ChemIDplus:] synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ropivacaine" RELATED INN [ChemIDplus:] synonym: "(-)-1-propyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide" RELATED [ChemIDplus:] synonym: "ropivacaina" RELATED INN [ChemIDplus:] synonym: "C17H26N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKMNUMMKYBVTFN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5421606 "Reaxys Registry Number" xref: ChemIDplus:84057-95-4 "CAS Registry Number" xref: Patent:WO8500599 "Patent" xref: KEGG DRUG:D08490 "KEGG DRUG" xref: DrugBank:DB00296 "DrugBank" xref: KEGG COMPOUND:84057-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C07532 "KEGG COMPOUND" xref: Wikipedia:Ropivacaine "Wikipedia" xref: ChEMBL:19586686 "PubMed citation" is_a: CHEBI:48592 relationship: has_role CHEBI:36333 is_a: CHEBI:60802 [Term] id: CHEBI:60802 name: ropivacaine def: "The piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline." [] synonym: "1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide" RELATED [ChEBI:] synonym: "racemic ropivacaine" RELATED [ChEBI:] synonym: "1-propyl-2',6'-pipecoloxylidide" RELATED [ChEBI:] synonym: "rac-ropivacaine" RELATED [ChEBI:] synonym: "DL-ropivacaine" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-ropivacaine" RELATED [ChEBI:] synonym: "N-n-propylpipecolic acid-2,6-xylidide" RELATED [ChEBI:] synonym: "C17H26N2O" RELATED FORMULA [ChEBI:] synonym: "CCCN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKMNUMMKYBVTFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:253266 "Reaxys Registry Number" is_a: CHEBI:48592 [Term] id: CHEBI:48611 name: pyrrolecarboxamide synonym: "pyrrolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26455 is_a: CHEBI:29347 [Term] id: CHEBI:44138 name: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide is_a: CHEBI:37143 is_a: CHEBI:48611 is_a: CHEBI:48613 [Term] id: CHEBI:48613 name: amidopiperidine synonym: "amidopiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:29347 [Term] id: CHEBI:39627 name: 3-(\{[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl\}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine is_a: CHEBI:26151 is_a: CHEBI:48653 is_a: CHEBI:48100 is_a: CHEBI:22278 is_a: CHEBI:29347 [Term] id: CHEBI:39493 name: 4-(4-\{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl\}butyl)benzoic acid relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:29347 is_a: CHEBI:48891 [Term] id: CHEBI:44129 name: (2E,4R,5S,6E)-7-\{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl\}-3,5-dimethoxy-4-methylhepta-2,6-dienamide is_a: CHEBI:29347 is_a: CHEBI:48879 [Term] id: CHEBI:48881 name: thiazolidinecarboxamide synonym: "thiazolidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 is_a: CHEBI:35622 [Term] id: CHEBI:44559 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:46940 is_a: CHEBI:24922 is_a: CHEBI:23509 [Term] id: CHEBI:39517 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:46940 is_a: CHEBI:24922 [Term] id: CHEBI:39326 name: hexythiazox synonym: "(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" RELATED [ChemIDplus:] synonym: "trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide" RELATED [ChemIDplus:] synonym: "rel-(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] xref: Beilstein:8646715 "Beilstein Registry Number" xref: ChemIDplus:78587-05-0 "CAS Registry Number" relationship: has_role CHEBI:39316 is_a: CHEBI:38657 is_a: CHEBI:48881 is_a: CHEBI:48891 [Term] id: CHEBI:39328 name: (S,S)-hexythiazox def: "A hexythiazox that has formula C17H21ClN2O2S." [] synonym: "(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGWIJUOSCAQSSV-XHDPSFHLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9001643 "Beilstein Registry Number" xref: ChEMBL:1345149 "ChEMBL COMPOUND" is_a: CHEBI:39326 [Term] id: CHEBI:43512 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:24922 is_a: CHEBI:23509 [Term] id: CHEBI:43527 name: (4R)-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:42770 name: (2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:43685 name: (4R)-3-[(1R,3S)-1-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:43556 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:48889 name: pyridoindolecarboxamide synonym: "pyridoindolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 is_a: CHEBI:48888 [Term] id: CHEBI:47224 name: (4R)-N-(4-\{[2-(dimethylamino)ethyl]carbamoyl\}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide is_a: CHEBI:48889 is_a: CHEBI:48890 [Term] id: CHEBI:48890 name: 1,3-thiazolecarboxamide synonym: "1,3-thiazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:38418 is_a: CHEBI:29347 [Term] id: CHEBI:45855 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol is_a: CHEBI:48890 is_a: CHEBI:20857 [Term] id: CHEBI:45999 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol is_a: CHEBI:20857 is_a: CHEBI:48890 [Term] id: CHEBI:40305 name: 2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl\}carbonyl)amino]methyl\}phenoxy)propanoic acid is_a: CHEBI:37143 is_a: CHEBI:48890 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:45870 name: 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide is_a: CHEBI:48103 relationship: has_functional_parent CHEBI:40730 is_a: CHEBI:48890 [Term] id: CHEBI:40658 name: N-[3-(dimethylamino)propyl]-2-(\{[4-(\{[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide is_a: CHEBI:26455 is_a: CHEBI:48890 [Term] id: CHEBI:47137 name: N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:48891 is_a: CHEBI:26961 is_a: CHEBI:29347 [Term] id: CHEBI:42653 name: N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide is_a: CHEBI:38418 is_a: CHEBI:29347 [Term] id: CHEBI:45003 name: (2R,4S)-5,5-dimethyl-2-\{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:29347 [Term] id: CHEBI:41354 name: 2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetylaminomethylboronic acid is_a: CHEBI:38269 is_a: CHEBI:38418 is_a: CHEBI:29347 is_a: CHEBI:25384 [Term] id: CHEBI:41779 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)boronic acid is_a: CHEBI:38418 is_a: CHEBI:38269 is_a: CHEBI:29347 [Term] id: CHEBI:43373 name: (5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl\}phenoxy)acetic acid is_a: CHEBI:37947 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:29347 [Term] id: CHEBI:30322 name: 3-acetamidopropanal def: "An aldehyde that has formula C5H9NO2." [] synonym: "N-(3-oxopropyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4364596 "Beilstein Registry Number" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:17153 is_a: CHEBI:17478 [Term] id: CHEBI:49255 name: N-(6-aminohexanoyl)-6-aminohexanoic acid def: "The N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid" [] synonym: "6-(6-aminohexanamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCCC(=O)NCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1789861 "Beilstein Registry Number" xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:29347 relationship: is_conjugate_acid_of CHEBI:16780 relationship: is_tautomer_of CHEBI:58798 [Term] id: CHEBI:7386 name: 4-acetamidobutanal def: "An aldehyde that has formula C6H11NO2." [] synonym: "N-acetyl-4-aminobutanal" RELATED [ChEBI:] synonym: "N4-Acetylaminobutanal" RELATED [KEGG COMPOUND:] synonym: "4-acetamidobutanal" EXACT [UniProt:] synonym: "4-(acetylamino)butanal" RELATED [ChEBI:] synonym: "N-(4-oxobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1925525 "Beilstein Registry Number" xref: KEGG COMPOUND:C05936 "KEGG COMPOUND" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:15743 is_a: CHEBI:17478 [Term] id: CHEBI:44185 name: methotrexate alt_id: CHEBI:6837 alt_id: CHEBI:44183 def: "A pteridine that has formula C20H22N8O5." [] synonym: "metotrexato" RELATED INN [ChemIDplus:] synonym: "Trexall" RELATED BRAND_NAME [DrugBank:] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:] synonym: "methotrexate" RELATED INN [KEGG DRUG:] synonym: "methotrexatum" RELATED INN [ChemIDplus:] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:] synonym: "Methotrexate" EXACT [KEGG COMPOUND:] synonym: "4-amino-N(10)-methylpteroylglutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "MTX" RELATED [ChemIDplus:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-10-methylfolic acid" RELATED [ChemIDplus:] synonym: "METHOTREXATE" EXACT [PDBeChem:] synonym: "N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:] synonym: "C20H22N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:149931 "ChEMBL COMPOUND" xref: KEGG DRUG:D00142 "KEGG DRUG" xref: Wikipedia:Methotrexate "Wikipedia" xref: DrugBank:DB00563 "DrugBank" xref: Patent:US2512572 "Patent" xref: Beilstein:70669 "Beilstein Registry Number" xref: ChemIDplus:59-05-2 "CAS Registry Number" xref: KEGG COMPOUND:59-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C01937 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-05-2 "CAS Registry Number" xref: PDBeChem:MTX "PDBeChem" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35842 is_a: CHEBI:26373 is_a: CHEBI:29347 is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:16015 relationship: is_conjugate_acid_of CHEBI:50680 relationship: has_role CHEBI:50683 [Term] id: CHEBI:51141 name: alfuzosin def: "A tetrahydrofuranol that has formula C19H27N5O4." [] synonym: "alfuzosin" RELATED INN [WHO MedNet:] synonym: "alfuzosinum" RELATED INN [WHO MedNet:] synonym: "alfuzosina" RELATED INN [WHO MedNet:] synonym: "alfuzosine" RELATED INN [WHO MedNet:] synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27N5O4" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMJYKCGWZFFKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81403-80-7 "CAS Registry Number" xref: Patent:US4315007 "Patent" xref: Patent:DE2904445 "Patent" xref: ChEMBL:133667 "ChEMBL COMPOUND" xref: KEGG DRUG:D07124 "KEGG DRUG" xref: Wikipedia:Alfuzosin "Wikipedia" xref: DrugBank:DB00346 "DrugBank" is_a: CHEBI:29347 is_a: CHEBI:47017 is_a: CHEBI:38530 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37890 [Term] id: CHEBI:51750 name: alpha,beta-unsaturated monocarboxylic acid amide def: "A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated amide" RELATED [ChEBI:] synonym: "alpha,beta-unsaturated carboxamide" RELATED [ChEBI:] synonym: "alpha,beta-unsaturated monocarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:29347 [Term] id: CHEBI:51751 name: enamide def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "enamides" RELATED [ChEBI:] synonym: "C3NOR5" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51750 [Term] id: CHEBI:22216 name: acrylamides is_a: CHEBI:51751 [Term] id: CHEBI:15659 name: (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:10945 alt_id: CHEBI:18626 alt_id: CHEBI:274 def: "An acrylamide that has formula C11H8N2O5." [] synonym: "(2E)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(=C\\c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAHJFZLDZDIOH-SOFGYWHQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04621 "KEGG COMPOUND" is_a: CHEBI:22216 [Term] id: CHEBI:15660 name: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:11079 alt_id: CHEBI:18811 alt_id: CHEBI:450 def: "An acrylamide that has formula C11H8N2O5." [] synonym: "(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAHJFZLDZDIOH-VURMDHGXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:531102 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04622 "KEGG COMPOUND" is_a: CHEBI:22216 [Term] id: CHEBI:28619 name: acrylamide alt_id: CHEBI:22215 alt_id: CHEBI:2441 def: "A member of the acrylamides that has formula C3H5NO." [] synonym: "Akrylamid" RELATED [NIST Chemistry WebBook:] synonym: "ethylenecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propenamide" RELATED [KEGG COMPOUND:] synonym: "Acrylamide" EXACT [KEGG COMPOUND:] synonym: "C3H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605349 "Beilstein Registry Number" xref: NIST Chemistry WebBook:79-06-1 "CAS Registry Number" xref: ChemIDplus:79-06-1 "CAS Registry Number" xref: Gmelin:81842 "Gmelin Registry Number" xref: ChEMBL:361512 "ChEMBL COMPOUND" xref: UM-BBD:c0149 "UM-BBD compID" xref: KEGG COMPOUND:79-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C01659 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 is_a: CHEBI:22216 [Term] id: CHEBI:34891 name: 3-(5-nitro-2-furyl)acrylamide is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:22216 [Term] id: CHEBI:51759 name: methacrylamide def: "An acrylamide that has formula C4H7NO." [] synonym: "Methacrylic acid amide" RELATED [ChemIDplus:] synonym: "2-Methylacrylamide" RELATED [NIST Chemistry WebBook:] synonym: "2-methylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methacrylic amide" RELATED [ChemIDplus:] synonym: "alpha-Methyl acrylic amide" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQPSGWSUVKBHSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79-39-0 "CAS Registry Number" xref: ChEMBL:361125 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:79-39-0 "CAS Registry Number" xref: Beilstein:605397 "Beilstein Registry Number" is_a: CHEBI:22216 [Term] id: CHEBI:31439 name: crotamiton def: "The amide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred." [] synonym: "crotamiton" RELATED INN [ChemIDplus:] synonym: "N-ethyl-N-(2-methylphenyl)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "crotamitone" RELATED [DrugBank:] synonym: "N-ethyl-o-crotonotoluidide" RELATED [ChemIDplus:] synonym: "crotamitonum" RELATED INN [ChemIDplus:] synonym: "crotonyl-N-ethyl-o-toluidine" RELATED [ChemIDplus:] synonym: "crotalgin" RELATED [DrugBank:] synonym: "C13H17NO" RELATED FORMULA [ChEBI:] synonym: "CCN(C(=O)C=CC)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNTGGZPQPQTDQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:483-63-6 "CAS Registry Number" xref: Patent:GB615137 "Patent" xref: ChemIDplus:483-63-6 "CAS Registry Number" xref: DrugBank:DB00265 "DrugBank" xref: KEGG DRUG:D01381 "KEGG DRUG" xref: Beilstein:3275497 "Beilstein Registry Number" xref: NIST Chemistry WebBook:483-63-6 "CAS Registry Number" is_a: CHEBI:51751 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:22153 [Term] id: CHEBI:51752 name: ynamide def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "ynamides" RELATED [ChEBI:] synonym: "C3NOR3" RELATED FORMULA [ChEBI:] synonym: "[*]C#CC(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51750 [Term] id: CHEBI:51763 name: cellocidin def: "A ynamide that has formula C4H4N2O2." [] synonym: "Lenamycin" RELATED [ChemIDplus:] synonym: "Acetylendicarbonsaeureamid" RELATED [ChemIDplus:] synonym: "Acetylene dicarboxamide" RELATED [ChemIDplus:] synonym: "Renamycin" RELATED [ChemIDplus:] synonym: "Aquamycin" RELATED [ChemIDplus:] synonym: "Acetylenedicarboxamide" RELATED [ChemIDplus:] synonym: "but-2-ynediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylenedicarboxylic acid diamide" RELATED [ChemIDplus:] synonym: "C4H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)C#CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBTGHKUTYAMZEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:543-21-5 "CAS Registry Number" xref: ChemIDplus:543-21-5 "CAS Registry Number" xref: Beilstein:1756134 "Beilstein Registry Number" is_a: CHEBI:51752 relationship: has_functional_parent CHEBI:30781 [Term] id: CHEBI:51764 name: propynamide def: "A ynamide that has formula C3H3NO." [] synonym: "2-Propynamide" RELATED [NIST Chemistry WebBook:] synonym: "Propiolamide" RELATED [NIST Chemistry WebBook:] synonym: "prop-2-ynamide" EXACT IUPAC_NAME [IUPAC:] synonym: "propiolic acid amide" RELATED [ChEBI:] synonym: "C3H3NO" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJTYESURSHXNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1698752 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7341-96-0 "CAS Registry Number" xref: ChemIDplus:7341-96-0 "CAS Registry Number" is_a: CHEBI:51752 relationship: has_functional_parent CHEBI:33199 [Term] id: CHEBI:51051 name: N-(3-acetamidopropyl)-4-aminobutanal def: "The N-(3-acetamidopropyl)-derivative of 4-aminobutanal." [] synonym: "10-oxo-5,9-diazaundecanal" RELATED [IUPAC:] synonym: "N-{3-[(4-oxobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCNCCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VYYITLJUFOHZTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7633229 "Beilstein Registry Number" is_a: CHEBI:17478 is_a: CHEBI:29347 relationship: is_conjugate_base_of CHEBI:58858 [Term] id: CHEBI:34590 name: bromobutide def: "A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon." [] synonym: "2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sumiherb" RELATED [KEGG COMPOUND:] synonym: "2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramide" RELATED [ChemIDplus:] synonym: "Bromobutide" EXACT [KEGG COMPOUND:] synonym: "S 47 (pesticide)" RELATED [ChemIDplus:] synonym: "S-4347" RELATED [ChemIDplus:] synonym: "2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide" RELATED [KEGG COMPOUND:] synonym: "C15H22BrNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDDLAZXUYIVMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14568 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74712-19-9 "CAS Registry Number" xref: KEGG COMPOUND:74712-19-9 "CAS Registry Number" xref: ChemIDplus:74712-19-9 "CAS Registry Number" xref: Beilstein:6861914 "Beilstein Registry Number" is_a: CHEBI:29347 is_a: CHEBI:37141 relationship: has_role CHEBI:24527 [Term] id: CHEBI:27480 name: phenylacetylglycine alt_id: CHEBI:8088 alt_id: CHEBI:613592 alt_id: CHEBI:25983 def: "Glycine substituted on nitrogen with a phenylacetyl group." [] synonym: "Phenacetylglycine" RELATED [ChEBI:] synonym: "N-Phenacetylglycine" RELATED [ChemIDplus:] synonym: "N-Phenylacetylglycine" RELATED [ChemIDplus:] synonym: "N-(phenylacetyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetylglycine" EXACT [KEGG COMPOUND:] synonym: "Phenaceturic acid" RELATED [ChEMBL:] synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:500-98-1 "CAS Registry Number" xref: Reaxys:1107116 "Reaxys Registry Number" xref: KEGG COMPOUND:C05598 "KEGG COMPOUND" is_a: CHEBI:29347 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:60874 is_a: CHEBI:16180 [Term] id: CHEBI:28595 name: 4-hydroxyphenylacetylglycine alt_id: CHEBI:1878 alt_id: CHEBI:20423 def: "Phenylacetylglycine hydroxylated at the phenyl C-4 position." [] synonym: "N-[(4-hydroxyphenyl)acetyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxyphenylacetylglycine" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetylglycine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPPDWYIPKSSNNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05596 "KEGG COMPOUND" is_a: CHEBI:29347 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:27480 [Term] id: CHEBI:1019 name: N-(2-phosphonoethyl)cholamide def: "The N-(2-phosphoethyl0amide of cholic acid." [] synonym: "Ciliatocholic acid" RELATED [ChemIDplus:] synonym: "{2-[(3alpha,7,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoethylphosphocholate" RELATED [KEGG COMPOUND:] synonym: "C26H46NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGUPNWPPECTFDP-HZAMXZRMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05683 "KEGG COMPOUND" xref: ChemIDplus:13222-48-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16359 relationship: has_functional_parent CHEBI:15573 is_a: CHEBI:29347 [Term] id: CHEBI:53443 name: salicylamides is_a: CHEBI:29347 [Term] id: CHEBI:32114 name: salicylamide def: "Amide of salicylic acid." [] synonym: "2-Carbamoylphenol" RELATED [ChemIDplus:] synonym: "2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Hydroxybenzamide" RELATED [ChemIDplus:] synonym: "salicylamidum" RELATED INN [ChemIDplus:] synonym: "salicilamida" RELATED INN [ChemIDplus:] synonym: "Salicylic Acid amide" RELATED [NIST Chemistry WebBook:] synonym: "salicylamide" RELATED INN [KEGG DRUG:] synonym: "2-Hydroxybenzamide" RELATED [ChemIDplus:] synonym: "2-Carboxamidophenol" RELATED [ChemIDplus:] synonym: "OHB" RELATED [NIST Chemistry WebBook:] synonym: "C7H7NO2" RELATED FORMULA [KEGG DRUG:] synonym: "NC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKZKKFZAGNVIMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Salicylamide "Wikipedia" xref: Gmelin:142521 "Gmelin Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D01811 "KEGG DRUG" xref: Beilstein:742439 "Beilstein Registry Number" xref: NIST Chemistry WebBook:65-45-2 "CAS Registry Number" xref: ChEMBL:135358 "ChEMBL COMPOUND" xref: ChemIDplus:65-45-2 "CAS Registry Number" is_a: CHEBI:53443 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35842 [Term] id: CHEBI:53468 name: salicylanilides def: "The compound salicylanilide and its derivatives." [] is_a: CHEBI:32114 is_a: CHEBI:13248 [Term] id: CHEBI:9473 name: tetrachlorosalicylanilide def: "A salicylanilide derivative where the hydrogens at positions 2, 3, 4 and 5 are substituted by chlorine." [] synonym: "Tetrachlorosalicylanilide" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H7Cl4NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOBMVIEWHZYDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2679409 "PubMed citation" xref: CiteXplore:5708356 "PubMed citation" xref: KEGG COMPOUND:C11274 "KEGG COMPOUND" xref: CiteXplore:3432140 "PubMed citation" xref: KEGG COMPOUND:7426-07-5 "CAS Registry Number" xref: CiteXplore:1148111 "PubMed citation" xref: CiteXplore:4870835 "PubMed citation" xref: CiteXplore:14161221 "PubMed citation" xref: CiteXplore:7089070 "PubMed citation" xref: ChemIDplus:7426-07-5 "CAS Registry Number" xref: CiteXplore:6049391 "PubMed citation" xref: CiteXplore:13926142 "PubMed citation" is_a: CHEBI:53468 [Term] id: CHEBI:188648 name: 3,3',4',5-tetrachlorosalicylanilide def: "A salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety." [] synonym: "3,3',4',5-Tetrachlorosalicylanilide" EXACT [ChemIDplus:] synonym: "3,5-Dichloro-N-(3,4-dichloro-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:] synonym: "Tcsa" RELATED [NIST Chemistry WebBook:] synonym: "3,5-Dichlorosalicyl 3,4-dichloroanilide" RELATED [ChemIDplus:] synonym: "3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dichlorosalicylic acid 3,4-dichloroanilide" RELATED [NIST Chemistry WebBook:] synonym: "TCSA" RELATED [ChemIDplus:] synonym: "3,5,3',4'-Tetrachlorosalicylanilide" RELATED [ChemIDplus:] synonym: "C13H7Cl4NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJQBHPJLLIJASD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1154-59-2 "CAS Registry Number" xref: CiteXplore:1640019 "PubMed citation" xref: NIST Chemistry WebBook:1154-59-2 "CAS Registry Number" xref: Beilstein:2153876 "Beilstein Registry Number" is_a: CHEBI:53468 relationship: has_functional_parent CHEBI:239133 [Term] id: CHEBI:127105 name: tribromosalicylanilide def: "A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety." [] synonym: "Tribromsalanum" RELATED [ChEBI:] synonym: "Tribromsalan" RELATED [ChemIDplus:] synonym: "Agramed" RELATED [ChemIDplus:] synonym: "TRIBROMSALAN" RELATED [ChEMBL:] synonym: "3,4',5-Tribromosalicylanilide" RELATED [ChemIDplus:] synonym: "3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:] synonym: "3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Polybrominated salicylanilide" RELATED [NIST Chemistry WebBook:] synonym: "Tribromosalicyanilide" RELATED [NIST Chemistry WebBook:] synonym: "TBS" RELATED [ChemIDplus:] synonym: "C13H8Br3NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KVSKGMLNBAPGKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1640019 "PubMed citation" xref: NIST Chemistry WebBook:87-10-5 "CAS Registry Number" xref: Beilstein:2146888 "Beilstein Registry Number" xref: ChemIDplus:87-10-5 "CAS Registry Number" is_a: CHEBI:53468 relationship: has_functional_parent CHEBI:239133 [Term] id: CHEBI:239133 name: salicylanilide def: "An amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide." [] synonym: "SALICYLANILIDE" EXACT [ChEMBL:] synonym: "2-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phenylsalicylamide" RELATED [ChemIDplus:] synonym: "o-Hydroxybenzanilide" RELATED [ChemIDplus:] synonym: "2-Hydroxy-N-phenylbenzamide" RELATED [NIST Chemistry WebBook:] synonym: "2-N-Phenylcarboxamidophenol" RELATED [ChemIDplus:] synonym: "Salicylic Acid anilide" RELATED [NIST Chemistry WebBook:] synonym: "Salinide" RELATED [NIST Chemistry WebBook:] synonym: "C13H11NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEDVNSFRWHDNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-17-2 "CAS Registry Number" xref: Beilstein:1108135 "Beilstein Registry Number" xref: NIST Chemistry WebBook:87-17-2 "CAS Registry Number" is_a: CHEBI:53443 is_a: CHEBI:13248 [Term] id: CHEBI:55440 name: amoxicilloyl-benzylamine def: "Amide formed between amoxicillin and benzylamine." [] synonym: "AXO-BA" RELATED [ChEBI:] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPVPDPMVISMIH-DCXXXQMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7544181 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:48875 relationship: has_part CHEBI:53705 [Term] id: CHEBI:55442 name: 6-aminopenicilloyl-benzylamine def: "Amide formed between 6-aminopenicillanic acid and benzylamine." [] synonym: "6-APA-BA" RELATED [ChEBI:] synonym: "(2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" RELATED [ChEBI:] synonym: "C15H21N3O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N3O3S/c1-15(2)11(14(20)21)18-13(22-15)10(16)12(19)17-8-9-6-4-3-5-7-9/h3-7,10-11,13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUFDDZSZUMPADR-NTZNESFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7544181 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:48875 relationship: has_part CHEBI:55441 [Term] id: CHEBI:55470 name: amoxicilloyl-butylamine def: "A monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine." [] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AX-BA" RELATED [ChEBI:] synonym: "C20H30N4O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHISHHBVUCCUJC-ZXFNITATSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:2676 is_a: CHEBI:48875 [Term] id: CHEBI:55472 name: benzylpenicilloyl-butylamine def: "An amide formed between benzylpenicillin and butylamine." [] synonym: "BPO-BA" RELATED [ChEBI:] synonym: "benzylpenicilloyl butylamine" RELATED [ChEBI:] synonym: "(2R,4S)-2-{(1R)-2-(butylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BPO-butylamine" RELATED [ChEBI:] synonym: "C20H29N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRLSGQYOHPQEPE-SOLBZPMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:48875 relationship: has_functional_parent CHEBI:18208 [Term] id: CHEBI:55473 name: ampicilloyl-butylamine def: "An amide formed between ampicillin and butylamine." [] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amp-BA" RELATED [ChEBI:] synonym: "ampicilloyl butylamine" RELATED [ChEBI:] synonym: "AMP-BA" RELATED [ChEBI:] synonym: "AMP-butylamine" RELATED [ChEBI:] synonym: "C20H30N4O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEUIOQHUFBVJFK-ZXFNITATSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:48875 relationship: has_part CHEBI:53704 relationship: has_functional_parent CHEBI:28971 [Term] id: CHEBI:55475 name: 6-aminopenicilloyl-butylamine def: "An amide formed between 6-aminopenicillin and butylamine." [] synonym: "6-aminopenicilloyl butylamine" RELATED [ChEBI:] synonym: "(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6APA-BA" RELATED [ChEBI:] synonym: "6APA-butylamine" RELATED [ChEBI:] synonym: "C12H23N3O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJEOKGAUBIDOBJ-KHQFGBGNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 is_a: CHEBI:48875 relationship: has_functional_parent CHEBI:16705 [Term] id: CHEBI:55411 name: N(6)-lactobionoylhexane-1,6-diamine def: "A primary amide formed between lactobionic acid and hexane-1,6-diamine." [] synonym: "N(6)-lactobionoyl-1,6-hexanediamine" RELATED [ChEBI:] synonym: "N-(6-aminohexyl)-4-O-beta-D-galactopyranosyl-D-gluconamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexanamide" RELATED [IUPAC:] synonym: "C18H36N2O11" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYYLHGUCGGKBNS-KHESNHTOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4077350 "PubMed citation" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:55481 is_a: CHEBI:63361 [Term] id: CHEBI:171741 name: cerulenin alt_id: CHEBI:29552 def: "An epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function." [] synonym: "(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide" RELATED [ChEMBL:] synonym: "(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide" RELATED [ChEMBL:] synonym: "Cerulenin" EXACT [KEGG COMPOUND:] synonym: "C12H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4807182 "Beilstein Registry Number" xref: DrugBank:DB01034 "DrugBank" xref: ChemIDplus:17397-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C12058 "KEGG COMPOUND" xref: KEGG COMPOUND:17397-89-6 "CAS Registry Number" is_a: CHEBI:29347 is_a: CHEBI:32955 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35679 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:50185 [Term] id: CHEBI:9611 name: tocainide alt_id: CHEBI:106722 def: "An amide-based local anaesthetic in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond." [] synonym: "Alanyl-2,6-xylidide" RELATED [ChemIDplus:] synonym: "tocainida" RELATED INN [ChemIDplus:] synonym: "2-amino-N-(2,6-dimethylphenyl)propanamide" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tocainide" RELATED INN [ChemIDplus:] synonym: "2-Amino-2',6'-propionoxylidide" RELATED [ChemIDplus:] synonym: "2-Amino-N-(2,6-dimethylphenyl)propionamid" RELATED [ChemIDplus:] synonym: "tocainidum" RELATED INN [ChemIDplus:] synonym: "C11H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07142 "KEGG COMPOUND" xref: KEGG DRUG:D06172 "KEGG DRUG" xref: Beilstein:2416564 "Beilstein Registry Number" xref: DrugBank:DB01056 "DrugBank" xref: ChemIDplus:41708-72-9 "CAS Registry Number" xref: ChEMBL:683520 "ChEMBL COMPOUND" xref: Wikipedia:Tocainide "Wikipedia" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:41708-72-9 "CAS Registry Number" relationship: has_role CHEBI:36333 is_a: CHEBI:29347 [Term] id: CHEBI:59006 name: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide def: "A multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil." [] synonym: "4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole" RELATED [ChEBI:] synonym: "4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide" RELATED [ChEBI:] synonym: "C8H14N4O" RELATED FORMULA [ChEBI:] synonym: "CCCc1nn(C)c(C(N)=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=PZMXDLWWQHYXGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7637311 "Beilstein Registry Number" is_a: CHEBI:26410 is_a: CHEBI:29347 [Term] id: CHEBI:59014 name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid def: "A derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain." [] synonym: "6-{[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino}hexanoic acid" RELATED [IUPAC:] synonym: "Butaz" RELATED [ChEBI:] synonym: "N(6)-(1,2-diphenyl-3,5-dioxopyrazolidin-4-ylacetyl)-6-aminohexanoic acid" RELATED [ChEBI:] synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H25N3O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25N3O5/c27-20(24-15-9-3-8-14-21(28)29)16-19-22(30)25(17-10-4-1-5-11-17)26(23(19)31)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWBXPAWIKHTNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:38312 is_a: CHEBI:29347 [Term] id: CHEBI:44612 name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide def: "A 2-pyrrolidine having a 3-oxododecanamido group at the 3-position." [] synonym: "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEYZCVBECUYIJZ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: PDB:2NTF "PDB" xref: CiteXplore:17400249 "PubMed citation" xref: Beilstein:10471648 "Beilstein Registry Number" is_a: CHEBI:38275 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:18037 relationship: has_role CHEBI:53000 [Term] id: CHEBI:43541 name: 3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid alt_id: CHEBI:43539 alt_id: CHEBI:36784 alt_id: CHEBI:377577 def: "An amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase." [] synonym: "3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT [ChEBI:] synonym: "3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid" RELATED [PDBeChem:] synonym: "3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID" EXACT [PDBeChem:] synonym: "3-[(4-methylbenzoyl)(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "C22H21NO3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRHXIDOGMBZJFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15746101 "PubMed citation" xref: PDBeChem:IPC "PDBeChem" xref: Beilstein:9651127 "Beilstein Registry Number" xref: ChEMBL:14741292 "PubMed citation" is_a: CHEBI:26961 is_a: CHEBI:29347 relationship: has_role CHEBI:37416 [Term] id: CHEBI:59639 name: 5-(6-aminohexanamido)isatin def: "Isatin bearing a 6-aminohexanamido group at C-5." [] synonym: "N-(6-aminohexanoyl)-5-aminoisatin" RELATED [ChEBI:] synonym: "6-amino-N-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(6-aminocaproyl)amino]isatin" RELATED [ChEBI:] synonym: "5-[(6-aminohexanoyl)amino]isatin" RELATED [ChEBI:] synonym: "5-aminocaproyl-isatin" RELATED [ChEBI:] synonym: "C14H17N3O3" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3O3/c15-7-3-1-2-4-12(18)16-9-5-6-11-10(8-9)13(19)14(20)17-11/h5-6,8H,1-4,7,15H2,(H,16,18)(H,17,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GGXVBVHYDFHNQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19834914 "PubMed citation" is_a: CHEBI:24793 relationship: has_functional_parent CHEBI:27539 is_a: CHEBI:29347 [Term] id: CHEBI:59741 name: Weinreb amide def: "An N-methoxy-N-methyl monocarboxylic acid amide. Originally used in the synthesis of ketones, members of this class of compounds have found wide usage as versatile synthetic intermediates in organic synthesis" [] synonym: "Weinreb amides" RELATED [ChEBI:] synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:] synonym: "CON(C)C([*])=O" RELATED SMILES [ChEBI:] relationship: has_role CHEBI:59739 is_a: CHEBI:29347 [Term] id: CHEBI:59742 name: N-methoxy-N-methylbenzamide def: "The Weinreb amide of benzoic acid." [] synonym: "N-methyl-N-methoxybenzamide" RELATED [ChEBI:] synonym: "methyl N-methylbenzohydroxamate" RELATED [ChEBI:] synonym: "C9H11NO2" RELATED FORMULA [ChEBI:] synonym: "CON(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c1-10(12-2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKERDACREYXSIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1942902 "Beilstein Registry Number" is_a: CHEBI:59741 [Term] id: CHEBI:59803 name: N-[2-hydroxy-2-(indol-3-yl)-2-(methylthio)ethyl]indole-3-carboxamide def: "A monothiohemiketal that has formula C20H19N3O2S." [] synonym: "N-(2-(hydroxy(3-indolyl)methylthio)ethyl)indole-3-carboxamide" RELATED [ChemIDplus:] synonym: "N-[2-hydroxy-2-(1H-indol-3-yl)-2-(methylsulfanyl)ethyl]-1H-indole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Indolyl-3') carbothioamido-1 (indolyl-3')-methylolthio-2 ethane" RELATED [ChemIDplus:] synonym: "C20H19N3O2S" RELATED FORMULA [ChEBI:] synonym: "CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19N3O2S/c1-26-20(25,16-11-22-18-9-5-3-7-14(16)18)12-23-19(24)15-10-21-17-8-4-2-6-13(15)17/h2-11,21-22,25H,12H2,1H3,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJYCVBMPEOJLKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55142-77-3 "CAS Registry Number" is_a: CHEBI:24828 is_a: CHEBI:59801 is_a: CHEBI:29347 [Term] id: CHEBI:62288 name: N-acetylneuraminamide def: "The monocarboxylic acid amide formed from N-acetylneuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKSULYZGXFBQIQ-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18487279 "PubMed citation" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:17012 [Term] id: CHEBI:62289 name: N-acetyl-beta-neuraminamide def: "N-Acetylneuraminamide with beta-configuration at the anomeric centre." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKSULYZGXFBQIQ-PFQGKNLYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15854426 "Reaxys Registry Number" is_a: CHEBI:62288 [Term] id: CHEBI:42588 name: 4-hydroxyphenyl retinamide def: "A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids." [] synonym: "N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE" RELATED [PDBeChem:] synonym: "fenretinidum" RELATED INN [ChemIDplus:] synonym: "N-(4-hydroxyphenyl)all-trans retinamide" RELATED [DrugBank:] synonym: "4-HPR" RELATED [DrugBank:] synonym: "fenretinide" RELATED INN [KEGG DRUG:] synonym: "fenretinida" RELATED INN [ChemIDplus:] synonym: "all-trans-4'-Hydroxyretinanilide" RELATED [ChemIDplus:] synonym: "N-(4-Hydroxyphenyl)retinamide" RELATED [ChemIDplus:] synonym: "15-[(4-hydroxyphenyl)amino]retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy(phenyl)retinamide" RELATED [DrugBank:] synonym: "C26H33NO2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=AKJHMTWEGVYYSE-FXILSDISSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22280430 "PubMed citation" xref: CiteXplore:22094120 "PubMed citation" xref: CiteXplore:21964808 "PubMed citation" xref: DrugBank:DB05076 "DrugBank" xref: Reaxys:5769490 "Reaxys Registry Number" xref: ChEMBL:100853 "ChEMBL COMPOUND" xref: CiteXplore:22382323 "PubMed citation" xref: CiteXplore:20878269 "PubMed citation" xref: CiteXplore:20978709 "PubMed citation" xref: PDBeChem:FEN "PDBeChem" xref: CiteXplore:22221098 "PubMed citation" xref: CiteXplore:22183330 "PubMed citation" xref: CiteXplore:22387538 "PubMed citation" xref: CiteXplore:22350416 "PubMed citation" xref: CiteXplore:21319187 "PubMed citation" xref: CiteXplore:21241664 "PubMed citation" xref: CiteXplore:22323082 "PubMed citation" xref: CiteXplore:22162577 "PubMed citation" xref: CiteXplore:21674264 "PubMed citation" xref: KEGG DRUG:D04162 "KEGG DRUG" xref: ChemIDplus:65646-68-6 "CAS Registry Number" is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:15367 is_a: CHEBI:29347 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22586 [Term] id: CHEBI:23690 name: dicarboxylic acid amide synonym: "dicarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 [Term] id: CHEBI:35735 name: dicarboxylic acid monoamide alt_id: CHEBI:13210 alt_id: CHEBI:6976 alt_id: CHEBI:23691 synonym: "dicarboxylic acid monoamides" RELATED [ChEBI:] synonym: "dicarboxylic acid monoamide" EXACT [UniProt:] is_a: CHEBI:23690 [Term] id: CHEBI:9336 name: sulfathalidine is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:35735 relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:44598 name: 5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl\}amino)-5-oxopentanoic acid def: "A monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." [] synonym: "5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=RKJXWOJUCCBWSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10353817 "PubMed citation" xref: PDB:35C8 "PDB" is_a: CHEBI:48724 is_a: CHEBI:35735 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:16327 name: 2-oxosuccinamic acid alt_id: CHEBI:11646 alt_id: CHEBI:1261 alt_id: CHEBI:19757 def: "An oxo carboxylic acid that has formula C4H5NO4." [] synonym: "4-amino-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxosuccinamic acid" EXACT [UniProt:] synonym: "2-Oxosuccinamate" RELATED [KEGG COMPOUND:] synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGPAWNLFDCRJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02362 "KEGG COMPOUND" is_a: CHEBI:25754 is_a: CHEBI:35735 relationship: is_conjugate_acid_of CHEBI:57735 [Term] id: CHEBI:52430 name: N-malonylanthranilic acid def: "A dicarboxylic acid monoamide that has formula C10H9NO5." [] synonym: "2-[(carboxyacetyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2852839 "Beilstein Registry Number" xref: ChEMBL:866553 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:16872 relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:35735 [Term] id: CHEBI:59042 name: adipamic acid def: "The monoamide of adipic acid." [] synonym: "6-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H2,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=NOIZJQMZRULFFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1762332 "Beilstein Registry Number" is_a: CHEBI:35735 [Term] id: CHEBI:59041 name: 4-(5-carboxypentanamido)antipyrine def: "The N-antipyrinyl derivative of adipamic acid." [] synonym: "N-antipyrinyladipamic acid" RELATED [ChEBI:] synonym: "Phenaz" RELATED [ChEBI:] synonym: "6-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21N3O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N3O4/c1-12-16(18-14(21)10-6-7-11-15(22)23)17(24)20(19(12)2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=WQYHBTLOMGJLGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:26410 relationship: has_functional_parent CHEBI:31225 relationship: has_functional_parent CHEBI:59042 [Term] id: CHEBI:43012 name: phenyl [1-(N-succinylamino)pentyl]phosphonate def: "A hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties." [] synonym: "4-({(1R)-1-[(R)-hydroxy(phenoxy)phosphoryl]pentyl}amino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl[1-(n-succinylamino)pentyl]phosphonate" RELATED [ChEBI:] synonym: "C15H22NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJQWWGCHPFSERW-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1EAP "PDB" xref: PDBeChem:HEP "PDBeChem" xref: PDB:1A0Q "PDB" xref: CiteXplore:9753552 "PubMed citation" is_a: CHEBI:37592 relationship: has_role CHEBI:59174 is_a: CHEBI:35735 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:60833 name: naptalam def: "A dicarboxylic acid monoamide which results from addition of one equivalent of naphthalen-1-amine to phthalic anhydride." [] synonym: "N-1-naphthyl-phthalamidsaeure" RELATED [ChemIDplus:] synonym: "N-alpha-naphthylphthalamic acid" RELATED [ChemIDplus:] synonym: "alpha-naphthylphthalamic acid" RELATED [SUBMITTER:] synonym: "2-[N-(1-naphthylcarbamoyl)]benzoic acid" RELATED [ChEBI:] synonym: "2-((1-naphthalenylamino)carbonyl)benzoic acid" RELATED [ChemIDplus:] synonym: "N-1-napthylphthalamic acid" RELATED [ChEBI:] synonym: "2-[(1-naphthylamino)carbonyl]benzoic acid" RELATED [ChEBI:] synonym: "2-(naphthalen-1-ylcarbamoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-naphthylphthalamic acid" RELATED [ChemIDplus:] synonym: "NPA" RELATED [SUBMITTER:] synonym: "N-(1-naphthalenyl)phthalamic acid" RELATED [NIST Chemistry WebBook:] synonym: "naptalam" EXACT [ChemIDplus:] synonym: "C18H13NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHEWSKYLZVJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2814102 "Reaxys Registry Number" xref: Patent:US2556665 "Patent" xref: NIST Chemistry WebBook:132-66-1 "CAS Registry Number" xref: ChemIDplus:132-66-1 "CAS Registry Number" is_a: CHEBI:35735 is_a: CHEBI:33575 relationship: has_role CHEBI:24527 relationship: is_conjugate_acid_of CHEBI:62072 [Term] id: CHEBI:24326 name: glutaramic acid def: "A dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide." [] synonym: "glutaramic acid" EXACT [ChemIDplus:] synonym: "4-carbamoylbutanoic acid" RELATED [IUPAC:] synonym: "glutaric acid monoamide" RELATED [ChEBI:] synonym: "5-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(aminocarbonyl)butanoic acid" RELATED [IUPAC:] synonym: "4-carbamoylbutyric acid" RELATED [ChEBI:] synonym: "4-carboxybutyramide" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFMAONWNTUZEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25335-74-4 "CAS Registry Number" xref: Reaxys:1759038 "Reaxys Registry Number" xref: Beilstein:1759038 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:35908 is_a: CHEBI:35735 [Term] id: CHEBI:24325 name: glutaramates is_a: CHEBI:24326 [Term] id: CHEBI:30882 name: 2-oxoglutaramic acid alt_id: CHEBI:1252 alt_id: CHEBI:19747 def: "A 2-oxo monocarboxylic acid that has formula C5H7NO4." [] synonym: "5-amino-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoglutaramic acid" EXACT [KEGG COMPOUND:] synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2354281 "Beilstein Registry Number" xref: KEGG COMPOUND:C00940 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24326 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:16769 [Term] id: CHEBI:37041 name: N-methyl-2-oxoglutaramic acid alt_id: CHEBI:7306 alt_id: CHEBI:21750 def: "A 2-oxo monocarboxylic acid that has formula C6H9NO4." [] synonym: "N-Methyl-2-oxoglutaramate" RELATED [KEGG COMPOUND:] synonym: "5-(methylamino)-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIJYNHJLPUMNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03623 "KEGG COMPOUND" xref: Beilstein:1776489 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30882 relationship: is_conjugate_acid_of CHEBI:17738 is_a: CHEBI:35910 [Term] id: CHEBI:30883 name: 4-oxoglutaramic acid alt_id: CHEBI:1922 alt_id: CHEBI:20467 def: "A 4-oxo monocarboxylic acid that has formula C5H7NO4." [] synonym: "5-amino-4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=UGKYJAWJZICPEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1766302 "Beilstein Registry Number" xref: KEGG COMPOUND:C05572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24326 is_a: CHEBI:35950 relationship: is_conjugate_acid_of CHEBI:27467 [Term] id: CHEBI:28900 name: N-alkylphthalic monoamide alt_id: CHEBI:13670 alt_id: CHEBI:26097 alt_id: CHEBI:8175 def: "A dicarboxylic acid monoamide resulting from formal condensation between one of the carboxy groups of phthalic acid with any primary alkylamine." [] synonym: "N-alkylphthalic monoamides" RELATED [ChEBI:] synonym: "phthalylamide" RELATED [UniProt:] synonym: "Phthalylamide" RELATED [KEGG COMPOUND:] synonym: "Phthalyl (N substituted) amide" RELATED [KEGG COMPOUND:] synonym: "C8H6NO3R" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06374 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 is_a: CHEBI:35735 [Term] id: CHEBI:49101 name: N-(3,4-dichlorophenyl)malonamic acid def: "A dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid." [] synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=JEFJREKVJYACNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2811204 "Reaxys Registry Number" xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" xref: ChemIDplus:17722-36-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:43991 relationship: is_conjugate_acid_of CHEBI:17318 is_a: CHEBI:36683 is_a: CHEBI:25384 is_a: CHEBI:35735 [Term] id: CHEBI:63536 name: 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid def: "A dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid." [] synonym: "2-amino-6-glutaramidobenzimidazole" RELATED [ChEBI:] synonym: "5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "5-[(2-amino-1H-benzimidazol-6-yl)amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N4O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ccc(NC(=O)CCCC(O)=O)cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYOKAWLLGVBQKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10458230 "Reaxys Registry Number" xref: CiteXplore:19846764 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:22715 is_a: CHEBI:35735 relationship: has_role CHEBI:59174 relationship: is_tautomer_of CHEBI:63537 [Term] id: CHEBI:63537 name: 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion def: "A zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid." [] synonym: "2-amino-6-glutaramidobenzimidazole zwitterion" RELATED [ChEBI:] synonym: "5-[(2-amino-1H-3,1-benzimidazol-3-ium-6-yl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxopentanoic acid zwitterion" RELATED [ChEBI:] synonym: "C12H14N4O3" RELATED FORMULA [ChEBI:] synonym: "Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYOKAWLLGVBQKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:63536 is_a: CHEBI:35735 [Term] id: CHEBI:63538 name: (Z)-4-glutaramidostilbene def: "A stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid." [] synonym: "cis-4-glutaramidostilbene" RELATED [ChEBI:] synonym: "5-oxo-5-({4-[(Z)-2-phenylvinyl]phenyl}amino)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-({4-[(Z)-2-phenylethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=FTXJWRRYLLRFMG-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11030644 "PubMed citation" is_a: CHEBI:26776 is_a: CHEBI:25384 is_a: CHEBI:35735 [Term] id: CHEBI:64308 name: N-ethylasparagine def: "A dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group." [] synonym: "N(2)-ethylasparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "EtAsn" RELATED [ChEBI:] synonym: "4-amino-2-(ethylamino)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OLNLSTNFRUFTLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1708442 "Reaxys Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:22653 is_a: CHEBI:35735 is_a: CHEBI:50995 [Term] id: CHEBI:64367 name: N-ethyl-L-asparagine def: "An optically active form of N-ethylasparagine having L-configuration." [] synonym: "EtAsn" RELATED [ChEBI:] synonym: "N(2)-ethyl-L-asparagine" RELATED [ChEBI:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CCN[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLNLSTNFRUFTLM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7195-20-2 "CAS Registry Number" is_a: CHEBI:64308 is_a: CHEBI:52987 [Term] id: CHEBI:22653 name: asparagine def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group." [] synonym: "DL-Asparagine" RELATED [KEGG COMPOUND:] synonym: "asparagina" RELATED [ChEBI:] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "Hasp" RELATED [IUPAC:] synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "Asparagin" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3130-87-8 "CAS Registry Number" xref: Reaxys:1723525 "Reaxys Registry Number" xref: Gmelin:279043 "Gmelin Registry Number" xref: Beilstein:1723525 "Beilstein Registry Number" xref: KEGG COMPOUND:C16438 "KEGG COMPOUND" xref: Wikipedia:Asparagine "Wikipedia" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32660 relationship: is_conjugate_base_of CHEBI:32661 relationship: has_part CHEBI:50330 is_a: CHEBI:35735 [Term] id: CHEBI:28159 name: D-asparagine alt_id: CHEBI:20918 alt_id: CHEBI:4107 def: "An optically active form of asparagine having D-configuration." [] synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "D-2-aminosuccinamic acid" RELATED [ChEBI:] synonym: "D-Asparagin" RELATED [ChEBI:] synonym: "D-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "D-Asparagine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101784 "Gmelin Registry Number" xref: Patent:CN101333175 "Patent" xref: CiteXplore:767332 "PubMed citation" xref: ChemIDplus:2058-58-4 "CAS Registry Number" xref: PDBeChem:DSG "PDBeChem" xref: Reaxys:1723526 "Reaxys Registry Number" xref: Beilstein:1723526 "Beilstein Registry Number" xref: MetaCyc:CPD-3633 "MetaCyc" xref: ChEMBL:794719 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01905 "KEGG COMPOUND" xref: KEGG COMPOUND:2058-58-4 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17196 relationship: is_conjugate_acid_of CHEBI:32656 relationship: is_conjugate_base_of CHEBI:32657 is_a: CHEBI:16733 is_a: CHEBI:22653 [Term] id: CHEBI:32653 name: D-asparaginyl group synonym: "D-Asp-" RELATED [JCBN:] synonym: "(2R)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-asparaginyl" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22656 relationship: is_enantiomer_of CHEBI:50348 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:32658 name: N(2)-D-asparagino group synonym: "N(2)-D-asparagino" RELATED [JCBN:] synonym: "N(alpha)-D-asparagino" RELATED [ChEBI:] synonym: "-D-Asn" RELATED [JCBN:] synonym: "[(1R)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32662 relationship: is_substituent_group_from CHEBI:28159 relationship: is_enantiomer_of CHEBI:32654 [Term] id: CHEBI:32659 name: N(4)-D-asparagino group synonym: "(3R)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-D-asparagino" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22655 relationship: is_enantiomer_of CHEBI:32655 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:17196 name: L-asparagine alt_id: CHEBI:13083 alt_id: CHEBI:21242 alt_id: CHEBI:6191 alt_id: CHEBI:40902 def: "An optically active form of asparagine having L-configuration." [] synonym: "(S)-Asparagine" RELATED [DrugBank:] synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "Asn" RELATED [NIST Chemistry WebBook:] synonym: "L-Asparagin" RELATED [ChEBI:] synonym: "Aspartamic acid" RELATED [DrugBank:] synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "N" RELATED [NIST Chemistry WebBook:] synonym: "L-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminosuccinamic acid" RELATED [KEGG COMPOUND:] synonym: "L-Asparagine" EXACT [KEGG COMPOUND:] synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723527 "Reaxys Registry Number" xref: CiteXplore:16190636 "PubMed citation" xref: CiteXplore:16668324 "PubMed citation" xref: CiteXplore:21854356 "PubMed citation" xref: PDBeChem:ASN "PDBeChem" xref: NIST Chemistry WebBook:70-47-3 "CAS Registry Number" xref: DrugBank:DB00174 "DrugBank" xref: CiteXplore:15907185 "PubMed citation" xref: ChemIDplus:70-47-3 "CAS Registry Number" xref: CiteXplore:12142634 "PubMed citation" xref: Gmelin:3334 "Gmelin Registry Number" xref: HMDB:HMDB00168 "HMDB" xref: Beilstein:1723527 "Beilstein Registry Number" xref: MetaCyc:ASN "MetaCyc" xref: CiteXplore:22513289 "PubMed citation" xref: ChEMBL:185364 "ChEMBL COMPOUND" xref: Wikipedia:Asparagine "Wikipedia" xref: CiteXplore:17497286 "PubMed citation" xref: CiteXplore:16368161 "PubMed citation" xref: KEGG COMPOUND:70-47-3 "CAS Registry Number" xref: KEGG COMPOUND:C00152 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28159 relationship: is_conjugate_acid_of CHEBI:32650 relationship: is_conjugate_base_of CHEBI:32651 relationship: is_tautomer_of CHEBI:58048 is_a: CHEBI:22653 is_a: CHEBI:15705 [Term] id: CHEBI:32655 name: N(4)-L-asparagino group synonym: "(3S)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-L-asparagino" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22655 relationship: is_enantiomer_of CHEBI:32659 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:32985 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:7388 alt_id: CHEBI:12646 def: "A glucosaminoglycan that has formula C59H98N6O42." [] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H98N6O42" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAGOYFHDXMPZDS-ADYBDAMASA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00179 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 relationship: is_tautomer_of CHEBI:59437 [Term] id: CHEBI:32984 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:12645 alt_id: CHEBI:7390 def: "A glucosaminoglycan that has formula C60H100N6O42." [] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOILIBSCHTXHY-XXTOJQTLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00016 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 relationship: is_tautomer_of CHEBI:58650 [Term] id: CHEBI:32983 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:12644 alt_id: CHEBI:7391 def: "A glucosaminoglycan that has formula C60H100N6O42." [] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHWCYHEEOCEOF-YVCZJMBNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00178 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 relationship: is_tautomer_of CHEBI:58649 [Term] id: CHEBI:32982 name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-mannosyl-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc\}-Asn alt_id: CHEBI:12643 alt_id: CHEBI:7389 alt_id: CHEBI:60642 def: "A glucosaminoglycan that has formula C54H90N6O38." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPORYLBXQJDYFC-XOEKKIKJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00015 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 relationship: is_tautomer_of CHEBI:58648 [Term] id: CHEBI:50789 name: (3S)-3-hydroxy-L-asparagine alt_id: CHEBI:40576 def: "The (3S)-hydroxy-derivative of L-asparagine." [] synonym: "(3S)-3-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQTLPSCRBFYDNX-LWMBPPNESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3082275 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17196 is_a: CHEBI:15705 relationship: is_tautomer_of CHEBI:58850 [Term] id: CHEBI:52269 name: N(4)-\{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine def: "A glucosaminoglycan that has formula C50H84N4O38." [] synonym: "N(4)-{Man(alpha1-6)[Man(alpha1-2)Man(alpha1-2)Man(alpha1-3)]Man(beta1-4)GlcNAc(beta1-4)GlaNAc(beta1-4)}Asn" RELATED [JCBN:] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "Man5(GlcNAc)2Asn" RELATED [ChEBI:] synonym: "C50H84N4O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVQQZQXOYFWCKT-YHTNXULESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10806 "KEGG GLYCAN" relationship: has_functional_parent CHEBI:17196 is_a: CHEBI:49236 is_a: CHEBI:22485 [Term] id: CHEBI:52987 name: L-asparagine derivative is_a: CHEBI:22654 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:41374 name: N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N(2)-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine is_a: CHEBI:35359 is_a: CHEBI:48589 is_a: CHEBI:35358 is_a: CHEBI:52987 [Term] id: CHEBI:21837 name: N4-hydroxymethyl-L-asparagine is_a: CHEBI:52987 [Term] id: CHEBI:21753 name: N-methyl-L-asparagine def: "An L-asparagine derivative comprising L-asparagine carrying one or more N-methyl substituents." [] synonym: "N-methyl-L-asparagines" RELATED [ChEBI:] is_a: CHEBI:21752 is_a: CHEBI:52987 [Term] id: CHEBI:42054 name: N4,N4-dimethyl-L-asparagine alt_id: CHEBI:21831 alt_id: CHEBI:42048 is_a: CHEBI:21753 [Term] id: CHEBI:44079 name: N(4)-methyl-L-asparagine alt_id: CHEBI:21838 alt_id: CHEBI:44077 def: "An N-methyl-L-asparagine with a single methyl substituent attached to the amide nitrogen." [] synonym: "Asn-NHMe" RELATED [ChEBI:] synonym: "L-Asn-NH-CH3" RELATED [ChEBI:] synonym: "beta-aspartyl methylamide" RELATED [ChEBI:] synonym: "beta-Aspartyl methylamide" RELATED [ChemIDplus:] synonym: "N(4)-methylasparagine" RELATED [ChEBI:] synonym: "N(gamma)-methyl-L-asparagine" RELATED [ChEBI:] synonym: "N(gamma)-methylasparagine" RELATED [ChEBI:] synonym: "L-Asn(Me)" RELATED [ChEBI:] synonym: "L-Asn-NHMe" RELATED [ChEBI:] synonym: "Asn-NH-CH3" RELATED [ChEBI:] synonym: "N-methyl-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-N(4)-methylbutanediamic acid" RELATED [ChEBI:] synonym: "Asn(Me)" RELATED [ChEBI:] synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFRMVEKWKKDNAH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7175-34-0 "CAS Registry Number" xref: Reaxys:2413498 "Reaxys Registry Number" xref: CiteXplore:2447072 "PubMed citation" xref: PDBeChem:MEN "PDBeChem" is_a: CHEBI:21753 [Term] id: CHEBI:21286 name: L-erythro-beta-hydroxyasparagine is_a: CHEBI:52987 [Term] id: CHEBI:21253 name: L-beta-methylthioasparagine is_a: CHEBI:52987 [Term] id: CHEBI:3146 name: N(alpha)-t-butoxycarbonyl-L-asparagine def: "The N(alpha)-t-butoxycarbonyl derivative of L-asparagine" [] synonym: "N(2)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "N(a)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "N2-((tert-Butoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "N-alpha-Boc-L-asparagine" RELATED [KEGG COMPOUND:] synonym: "N2-((1,1-Dimethylethoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "N-(tert-Butoxycarbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "N-(tert-Butoxycarbonyl)asparagine" RELATED [ChemIDplus:] synonym: "tert-Butyloxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "Boc-Asn" RELATED [KEGG COMPOUND:] synonym: "tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "N(2)-(tert-butoxycarbonyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "tert-Butoxycarbonylasparagine" RELATED [ChemIDplus:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYYSQDHBALBGHX-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01410 "KEGG COMPOUND" xref: Beilstein:1977963 "Beilstein Registry Number" xref: ChEMBL:788601 "ChEMBL COMPOUND" xref: KEGG COMPOUND:7536-55-2 "CAS Registry Number" xref: ChemIDplus:7536-55-2 "CAS Registry Number" is_a: CHEBI:52987 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:62098 name: N(4)-\{alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn def: "A glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position" [] synonym: "N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc}-Asn" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta1-Asn" RELATED [ChEBI:] synonym: "(GlcNAc)2 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "TriMan" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucosylamine" RELATED [ChEBI:] synonym: "C38H64N4O28" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H64N4O28/c1-9(47)40-18-23(53)30(14(6-45)63-33(18)42-17(49)3-11(39)34(60)61)68-35-19(41-10(2)48)24(54)31(15(7-46)66-35)69-38-29(59)32(70-37-28(58)26(56)21(51)13(5-44)65-37)22(52)16(67-38)8-62-36-27(57)25(55)20(50)12(4-43)64-36/h11-16,18-33,35-38,43-46,50-59H,3-8,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,60,61)/t11-,12+,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQEBOUGFBLKBSF-MFKWYPGSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19545571 "PubMed citation" xref: KEGG GLYCAN:G10652 "KEGG GLYCAN" xref: Reaxys:5229594 "Reaxys Registry Number" is_a: CHEBI:22485 is_a: CHEBI:49236 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:22656 name: asparaginyl group synonym: "2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "asparaginyl" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:32662 name: N(2)-asparagino group synonym: "N(alpha)-asparagino" RELATED [ChEBI:] synonym: "N(2)-asparagino" RELATED [JCBN:] synonym: "(3-amino-1-carboxy-3-oxopropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22653 is_a: CHEBI:24433 [Term] id: CHEBI:22655 name: N(4)-asparagino group synonym: "3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-asparagino" RELATED [JCBN:] synonym: "asparagino" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:35779 name: dicarboxylic acid diamide synonym: "dicarboxylic acid diamides" RELATED [ChEBI:] synonym: "dicarboxylic acid diamide" EXACT [ChEBI:] is_a: CHEBI:23690 [Term] id: CHEBI:38800 name: benzenedicarboxamide synonym: "benzenedicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35779 [Term] id: CHEBI:38799 name: phthalamide def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "1,2-benzenedicarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "phthalic acid diamide" RELATED [ChemIDplus:] synonym: "o-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "o-phthalic acid diamide" RELATED [ChemIDplus:] synonym: "o-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "phthaldiamide" RELATED [ChemIDplus:] synonym: "phthalic diamide" RELATED [NIST Chemistry WebBook:] synonym: "phthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccccc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NAYYNDKKHOIIOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:88-96-0 "CAS Registry Number" xref: ChemIDplus:88-96-0 "CAS Registry Number" xref: Gmelin:1998563 "Gmelin Registry Number" xref: ChemIDplus:1868220 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:29069 is_a: CHEBI:38800 [Term] id: CHEBI:38798 name: flubendiamide def: "An organofluorine insecticide that has formula C23H22F7IN2O4S." [] synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide" RELATED [IUPAC:] synonym: "flubendiamide" EXACT [ChemIDplus:] synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H22F7IN2O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGNITFSDLCMLGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:272451-65-7 "CAS Registry Number" xref: ChEMBL:659484 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:38799 is_a: CHEBI:38804 relationship: has_role CHEBI:38809 [Term] id: CHEBI:38801 name: isophthalamide def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "isophthaldiamide" RELATED [ChemIDplus:] synonym: "1,3-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "isophthalic acid diamide" RELATED [ChemIDplus:] synonym: "isophthalamide" EXACT [NIST Chemistry WebBook:] synonym: "m-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "m-phthalamide" RELATED [ChemIDplus:] synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUPTXGVPYNUIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2045544 "Beilstein Registry Number" xref: ChemIDplus:1740-57-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1740-57-4 "CAS Registry Number" is_a: CHEBI:38800 relationship: has_functional_parent CHEBI:30802 [Term] id: CHEBI:47573 name: N-\{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl\}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide relationship: has_functional_parent CHEBI:38801 is_a: CHEBI:37143 is_a: CHEBI:35358 is_a: CHEBI:55370 [Term] id: CHEBI:63578 name: iopromide alt_id: CHEBI:31712 def: "A dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration." [] synonym: "iopromidum" RELATED INN [ChemIDplus:] synonym: "iopromida" RELATED INN [ChemIDplus:] synonym: "iopromide" RELATED INN [KEGG DRUG:] synonym: "N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylisophthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide" RELATED [ChemIDplus:] synonym: "Ultravist" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C18H24I3N3O8" RELATED FORMULA [ChEBI:] synonym: "COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=DGAIEPBNLOQYER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7085608 "Beilstein Registry Number" xref: CiteXplore:21545991 "PubMed citation" xref: CiteXplore:21943940 "PubMed citation" xref: CiteXplore:21159465 "PubMed citation" xref: CiteXplore:22028567 "PubMed citation" xref: CiteXplore:20921088 "PubMed citation" xref: CiteXplore:21529272 "PubMed citation" xref: CiteXplore:21877755 "PubMed citation" xref: CiteXplore:21039317 "PubMed citation" xref: Reaxys:7085608 "Reaxys Registry Number" xref: CiteXplore:21623210 "PubMed citation" xref: ChemIDplus:73334-07-3 "CAS Registry Number" xref: CiteXplore:22178894 "PubMed citation" xref: CiteXplore:20412314 "PubMed citation" xref: CiteXplore:20890877 "PubMed citation" xref: Patent:DE2909439 "Patent" xref: ChEMBL:654800 "ChEMBL COMPOUND" xref: KEGG DRUG:D01893 "KEGG DRUG" xref: CiteXplore:21141818 "PubMed citation" xref: Patent:US4364921 "Patent" xref: Wikipedia:Iopromide "Wikipedia" is_a: CHEBI:37142 is_a: CHEBI:35779 relationship: has_functional_parent CHEBI:38801 relationship: has_functional_parent CHEBI:17754 relationship: has_role CHEBI:37338 relationship: has_role CHEBI:50909 [Term] id: CHEBI:38802 name: terephthalamide def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "benzene-1,4-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "p-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "terephthaldiamide" RELATED [ChemIDplus:] synonym: "terephthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-carbamoylbenzamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc(cc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MHSKRLJMQQNJNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3010-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3010-82-0 "CAS Registry Number" xref: ChemIDplus:2045548 "Beilstein Registry Number" xref: ChEMBL:503034 "ChEMBL COMPOUND" is_a: CHEBI:38800 relationship: has_functional_parent CHEBI:15702 [Term] id: CHEBI:31709 name: iohexol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2,3-dihydroxypropyl)acetamido group at the 5-position." [] synonym: "5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide" RELATED [ChemIDplus:] synonym: "iohexol" RELATED INN [KEGG DRUG:] synonym: "iohexolum" RELATED INN [ChemIDplus:] synonym: "C19H26I3N3O9" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66108-95-0 "CAS Registry Number" xref: Wikipedia:Iohexol "Wikipedia" xref: CiteXplore:15206581 "PubMed citation" xref: ChEMBL:774406 "ChEMBL COMPOUND" xref: KEGG DRUG:D01817 "KEGG DRUG" xref: KEGG DRUG:66108-95-0 "CAS Registry Number" xref: Beilstein:2406632 "Beilstein Registry Number" is_a: CHEBI:37142 is_a: CHEBI:38800 relationship: has_role CHEBI:37338 [Term] id: CHEBI:31711 name: iopamidol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position." [] synonym: "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "iopamidol" RELATED INN [ChemIDplus:] synonym: "L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)" RELATED [ChemIDplus:] synonym: "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide" RELATED [ChemIDplus:] synonym: "iopamidolum" RELATED INN [ChemIDplus:] synonym: "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide" RELATED [ChemIDplus:] synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:] synonym: "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQZXYNRDCRIARQ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01797 "KEGG DRUG" xref: ChemIDplus:60166-93-0 "CAS Registry Number" xref: Wikipedia:Iopamidol "Wikipedia" xref: CiteXplore:15206581 "PubMed citation" xref: ChEMBL:774883 "ChEMBL COMPOUND" xref: KEGG DRUG:60166-93-0 "CAS Registry Number" xref: Beilstein:6250226 "Beilstein Registry Number" is_a: CHEBI:38800 is_a: CHEBI:37142 relationship: has_role CHEBI:37338 [Term] id: CHEBI:31710 name: iomeprol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position." [] synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide" RELATED [ChemIDplus:] synonym: "iomeprol" RELATED INN [KEGG DRUG:] synonym: "iomeprolum" RELATED INN [ChemIDplus:] synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJKDOADNQSYQEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01719 "KEGG DRUG" xref: KEGG DRUG:78649-41-9 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:8177227 "Beilstein Registry Number" xref: ChemIDplus:78649-41-9 "CAS Registry Number" is_a: CHEBI:38800 is_a: CHEBI:37142 relationship: has_role CHEBI:37338 [Term] id: CHEBI:31718 name: ioxaglic acid def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position." [] synonym: "acide ioxaglique" RELATED INN [ChemIDplus:] synonym: "Ioxaglate" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid" RELATED [ChemIDplus:] synonym: "acidum ioxaglicum" RELATED INN [ChemIDplus:] synonym: "acido ioxaglico" RELATED INN [ChemIDplus:] synonym: "3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ioxaglic acid" RELATED INN [KEGG DRUG:] synonym: "C24H21I6N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=TYYBFXNZMFNZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Ioxaglate "Wikipedia" xref: Beilstein:8182534 "Beilstein Registry Number" xref: ChemIDplus:59017-64-0 "CAS Registry Number" xref: ChEMBL:775242 "ChEMBL COMPOUND" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:D01761 "KEGG DRUG" xref: KEGG DRUG:59017-64-0 "CAS Registry Number" is_a: CHEBI:37142 is_a: CHEBI:38800 relationship: has_role CHEBI:37338 is_a: CHEBI:22723 [Term] id: CHEBI:48248 name: oxamide def: "A dicarboxylic acid diamide that has formula C2H4N2O2." [] synonym: "diaminoglyoxal" RELATED [ChemIDplus:] synonym: "oxalamide" RELATED [ChemIDplus:] synonym: "oxamimidic acid" RELATED [ChemIDplus:] synonym: "1-carbamoylformimidic acid" RELATED [ChemIDplus:] synonym: "ethanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxalic acid diamide" RELATED [ChemIDplus:] synonym: "C2H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIKSCQDJHCMVMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1743262 "Beilstein Registry Number" xref: NIST Chemistry WebBook:471-46-5 "CAS Registry Number" xref: ChemIDplus:471-46-5 "CAS Registry Number" is_a: CHEBI:35779 [Term] id: CHEBI:48247 name: oxamoylamino group relationship: is_substituent_group_from CHEBI:48248 is_a: CHEBI:33456 [Term] id: CHEBI:41719 name: N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:48248 [Term] id: CHEBI:48537 name: malonamide is_a: CHEBI:35779 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:59017 name: N-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexanoic acid def: "A derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid." [] synonym: "Buto" RELATED [ChEBI:] synonym: "6-({2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}amino)hexanoic acid" RELATED [IUPAC:] synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H33N3O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33N3O5/c1-2-3-18-25(33,23(31)26-19-12-6-11-17-22(29)30)24(32)28(21-15-9-5-10-16-21)27-20-13-7-4-8-14-20/h4-5,7-10,13-16,27,33H,2-3,6,11-12,17-19H2,1H3,(H,26,31)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAVXWPXKIFHBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:35779 is_a: CHEBI:35363 [Term] id: CHEBI:61077 name: BML-210 def: "A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene." [] synonym: "N-(2-aminophenyl)-N'-phenyoctanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-aminophenyl)-N'-phenyl-octanediamide" RELATED [SUBMITTER:] synonym: "C20H25N3O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=RFLHBLWLFUFFDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15149697 "PubMed citation" xref: SUBMITTER:537034-17-6 "CAS Registry Number" xref: ChEMBL:284679 "ChEMBL COMPOUND" xref: Reaxys:9430672 "Reaxys Registry Number" xref: CiteXplore:14643318 "PubMed citation" xref: CiteXplore:16978604 "PubMed citation" xref: CiteXplore:15715470 "PubMed citation" is_a: CHEBI:35779 relationship: has_role CHEBI:61115 relationship: has_role CHEBI:35610 relationship: has_functional_parent CHEBI:9300 [Term] id: CHEBI:61779 name: alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide def: "A dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine." [] synonym: "(2S,3S,4S,5R,6R,2'S,3'S,4'S,5'R,6'R)-6,6'-oxybis(3,4,5-trihydroxy-N,N-dioctadecyltetrahydro-2H-pyran-2-carboxamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H164N2O11" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAXKYZJFTUDGQM-WUIFUTIASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:498382 "PubMed citation" is_a: CHEBI:35779 is_a: CHEBI:63356 [Term] id: CHEBI:2934 name: avadharidine def: "A diterpenoid having an aconitane skeleton bearing multiple substituents." [] synonym: "Avadharidine" EXACT [KEGG COMPOUND:] synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-" RELATED [KEGG COMPOUND:] synonym: "C36H51N3O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBALYAJAWGGUCX-OVHFASGNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:509-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08661 "KEGG COMPOUND" xref: ChemIDplus:509-16-0 "CAS Registry Number" xref: CiteXplore:541686 "PubMed citation" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:33308 is_a: CHEBI:35779 is_a: CHEBI:23849 [Term] id: CHEBI:18058 name: oxamic acid alt_id: CHEBI:44589 alt_id: CHEBI:7818 alt_id: CHEBI:14708 alt_id: CHEBI:25740 def: "The monoamide of oxalic acid." [] synonym: "oxamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amino(oxo)acetic acid" RELATED [ChEBI:] synonym: "Oxamate" RELATED [KEGG COMPOUND:] synonym: "Oxamic acid" EXACT [KEGG COMPOUND:] synonym: "Oxalic monoamide" RELATED [KEGG COMPOUND:] synonym: "C2H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116932 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01444 "KEGG COMPOUND" xref: KEGG COMPOUND:471-47-6 "CAS Registry Number" is_a: CHEBI:23690 relationship: is_conjugate_acid_of CHEBI:58363 [Term] id: CHEBI:30872 name: oxaloamino group synonym: "oxaloamino" EXACT IUPAC_NAME [IUPAC:] synonym: "(carboxycarbonyl)amino" RELATED [IUPAC:] synonym: "HOOC-CO-NH-" RELATED [IUPAC:] synonym: "-NH-CO-COOH" RELATED [ChEBI:] synonym: "C2H2O3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:18058 [Term] id: CHEBI:48246 name: oxamoyl group relationship: is_substituent_group_from CHEBI:18058 is_a: CHEBI:33456 [Term] id: CHEBI:28734 name: oxaloacetamide alt_id: CHEBI:24188 alt_id: CHEBI:10559 is_a: CHEBI:23690 [Term] id: CHEBI:7824 name: oxcarbazepine def: "A dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy." [] synonym: "oxcarbazepina" RELATED INN [ChemIDplus:] synonym: "10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide" RELATED [ChemIDplus:] synonym: "oxcarbazepinum" RELATED INN [ChemIDplus:] synonym: "Oxcarbazepine" EXACT [KEGG COMPOUND:] synonym: "10-oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxcarbazepine" RELATED INN [ChemIDplus:] synonym: "C15H12N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N1c2ccccc2CC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00533 "KEGG DRUG" xref: KEGG COMPOUND:C07492 "KEGG COMPOUND" xref: KEGG COMPOUND:28721-07-5 "CAS Registry Number" xref: ChEMBL:239014 "ChEMBL COMPOUND" xref: CiteXplore:21924464 "PubMed citation" xref: ChemIDplus:28721-07-5 "CAS Registry Number" is_a: CHEBI:47804 relationship: has_role CHEBI:35623 is_a: CHEBI:3992 relationship: has_part CHEBI:23004 [Term] id: CHEBI:45379 name: methylcarbamic acid alt_id: CHEBI:38464 alt_id: CHEBI:45374 def: "An amino acid consisting of carbamic acid having an N-methyl substituent." [] synonym: "N-methylcarbamic acid" RELATED [ChEBI:] synonym: "Methylcarbamidsaeure" RELATED [ChEBI:] synonym: "Monomethyl carbamate" RELATED [ChemIDplus:] synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylcarbamate" RELATED [ChemIDplus:] synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFEJKYYYVXYMMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1738994 "Reaxys Registry Number" xref: ChemIDplus:6414-57-9 "CAS Registry Number" xref: Beilstein:1738994 "Beilstein Registry Number" xref: PDBeChem:RGI "PDBeChem" is_a: CHEBI:33709 relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:2653 name: aminocarb def: "A carbamate ester that has formula C11H16N2O2." [] synonym: "Matacil" RELATED [KEGG COMPOUND:] synonym: "4-(Dimethylamino)-m-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)-3-methylphenyl N-methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminocarb" EXACT [KEGG COMPOUND:] synonym: "4-(Dimethylamino)-3-cresyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-(Dimethylamino)-3-methylphenol methyl carbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(N(C)C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=IMIDOCRTMDIQIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:711680 "ChEMBL COMPOUND" xref: Beilstein:2808681 "Beilstein Registry Number" xref: ChemIDplus:2032-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C11071 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2032-59-9 "CAS Registry Number" xref: KEGG COMPOUND:2032-59-9 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:38462 relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:33904 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:34556 name: bendiocarb def: "A carbamate ester that has formula C11H13NO4." [] synonym: "2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "Bendiocarb" EXACT [KEGG COMPOUND:] synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" RELATED [ChEBI:] synonym: "C11H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2OC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEGGRYVFLWGFHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22781-23-3 "CAS Registry Number" xref: Beilstein:1315404 "Beilstein Registry Number" xref: ChEMBL:543169 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14433 "KEGG COMPOUND" xref: KEGG COMPOUND:22781-23-3 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:33286 [Term] id: CHEBI:3390 name: carbaryl def: "A carbamate ester that has formula C12H11NO2." [] synonym: "Carbaryl" EXACT [KEGG COMPOUND:] synonym: "Carbaril" RELATED [KEGG COMPOUND:] synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-1-naphthyl carbamate" RELATED [ChemIDplus:] synonym: "N-Methyl-alpha-naphthylurethan" RELATED [ChemIDplus:] synonym: "1-Naphthalenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "1-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "1-Naphthalenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Sevin" RELATED [ChemIDplus:] synonym: "alpha-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXBEEMKQHEXEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C07491 "KEGG COMPOUND" xref: ChEMBL:166028 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:63-25-2 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:35219 [Term] id: CHEBI:38483 name: ethiofencarb def: "A carbamate ester that has formula C11H15NO2S." [] synonym: "2-[(ethylsulfanyl)methyl]phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-((Ethylthio)methyl)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "alpha-Ethylthio-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Croneton" RELATED [ChemIDplus:] synonym: "2-((Ethylthio)methyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "alpha-(Ethylthio)-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:569662 "ChEMBL COMPOUND" xref: ChemIDplus:29973-13-5 "CAS Registry Number" xref: Beilstein:2973224 "Beilstein Registry Number" relationship: has_role CHEBI:38461 relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38487 relationship: has_role CHEBI:33286 [Term] id: CHEBI:34304 name: fenobucarb def: "A carbamate ester that has formula C12H17NO2." [] synonym: "BPMC" RELATED [KEGG COMPOUND:] synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylcarbamic acid o-sec-butylphenyl ester" RELATED [ChemIDplus:] synonym: "2-(1-methylpropyl)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "2-sec-Butylphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "Fenobucarb" EXACT [KEGG COMPOUND:] synonym: "2-sec-Butylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=DIRFUJHNVNOBMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14425 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3766-81-2 "CAS Registry Number" xref: ChEMBL:481697 "ChEMBL COMPOUND" xref: Beilstein:2052332 "Beilstein Registry Number" xref: KEGG COMPOUND:3766-81-2 "CAS Registry Number" xref: ChemIDplus:3766-81-2 "CAS Registry Number" relationship: has_role CHEBI:38461 relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:34303 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24527 [Term] id: CHEBI:38491 name: formetanate def: "A carbamate ester that has formula C11H15N3O2." [] synonym: "3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester" RELATED [ChemIDplus:] synonym: "C11H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(c1)N=CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMFNNCGOSPBBAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22259-30-9 "CAS Registry Number" xref: ChemIDplus:22259-30-9 "CAS Registry Number" xref: Beilstein:2807600 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:38493 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38505 name: isoprocarb def: "A carbamate ester that has formula C11H15NO2." [] synonym: "o-Isopropylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(propan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-2-isopropylphenylcarbam" RELATED [NIST Chemistry WebBook:] synonym: "2-isopropylphenyl methylcarbamate" RELATED [IUPAC:] synonym: "o-Cumenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "o-Cumenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)Oc1ccccc1C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2631-40-5 "CAS Registry Number" xref: Beilstein:1875020 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38506 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38508 name: methiocarb def: "A carbamate ester that has formula C11H15NO2S." [] synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylthio-3,5-xylyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)c(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:712595 "ChEMBL COMPOUND" xref: ChemIDplus:2032-65-7 "CAS Registry Number" xref: Beilstein:1881431 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38509 relationship: has_role CHEBI:33904 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 [Term] id: CHEBI:6835 name: methomyl def: "A carbamate ester that has formula C5H10N2O2S." [] synonym: "1-(Methylthio)ethylideneamino methylcarbamate" RELATED [ChemIDplus:] synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "Methomyl" EXACT [KEGG COMPOUND:] synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" RELATED [ChemIDplus:] synonym: "Methomyl lannate" RELATED [NIST Chemistry WebBook:] synonym: "Lannate" RELATED [ChemIDplus:] synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "C5H10N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=UHXUZOCRWCRNSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16752-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C11196 "KEGG COMPOUND" xref: ChemIDplus:16752-77-5 "CAS Registry Number" xref: Beilstein:2042050 "Beilstein Registry Number" xref: KEGG COMPOUND:16752-77-5 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38534 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:25491 [Term] id: CHEBI:38548 name: thiodicarb def: "An organic sulfide that has formula C10H18N4O4S3." [] synonym: "Bismethomyl thioether" RELATED [ChemIDplus:] synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" RELATED [ChemIDplus:] synonym: "C10H18N4O4S3" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BAKXBZPQTXCKRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2015026 "Beilstein Registry Number" xref: ChemIDplus:59669-26-0 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:6835 is_a: CHEBI:16385 is_a: CHEBI:23003 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33904 [Term] id: CHEBI:38537 name: metolcarb def: "A carbamate ester that has formula C9H11NO2." [] synonym: "m-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-methylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Cresyl ester of N-methylcarbamic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Methylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Dicresyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "Metacrate" RELATED [ChemIDplus:] synonym: "3-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Cresyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Methylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Cresyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Methylcarbamic acid m-tolyl ester" RELATED [ChemIDplus:] synonym: "C9H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=VOEYXMAFNDNNED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2045865 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1129-41-5 "CAS Registry Number" xref: ChemIDplus:1129-41-5 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:17231 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38539 name: oxamyl def: "A carbamate ester that has formula C7H13N3O3S." [] synonym: "2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime" RELATED [NIST Chemistry WebBook:] synonym: "Dioxamyl" RELATED [ChemIDplus:] synonym: "N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid" RELATED [NIST Chemistry WebBook:] synonym: "S-Methyl N',N'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidate" RELATED [ChemIDplus:] synonym: "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "C7H13N3O3S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)ON=C(SC)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KZAUOCCYDRDERY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2050910 "Beilstein Registry Number" xref: ChemIDplus:23135-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23135-22-0 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:35444 relationship: has_role CHEBI:33286 [Term] id: CHEBI:34938 name: propoxur def: "A carbamate ester that has formula C11H15NO3." [] synonym: "Aprocarb" RELATED [KEGG COMPOUND:] synonym: "2-Isopropoxyphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropoxyphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(1-methylethoxy)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "Baygon" RELATED [ChemIDplus:] synonym: "Propoxur" EXACT [KEGG COMPOUND:] synonym: "C11H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccccc1OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ISRUGXGCCGIOQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:114-26-1 "CAS Registry Number" xref: ChemIDplus:114-26-1 "CAS Registry Number" xref: NIST Chemistry WebBook:114-26-1 "CAS Registry Number" xref: ChEMBL:543153 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14334 "KEGG COMPOUND" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38547 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38549 name: thiofanox def: "A carbamate ester that has formula C9H18N2O2S." [] synonym: "Thiofanocarb" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime" RELATED [NIST Chemistry WebBook:] synonym: "3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "Dacamox" RELATED [ChemIDplus:] synonym: "1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide" RELATED [ChemIDplus:] synonym: "C9H18N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(CSC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSVSABTBYGOQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39196-18-4 "CAS Registry Number" xref: Beilstein:2329756 "Beilstein Registry Number" xref: NIST Chemistry WebBook:39196-18-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:37733 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38564 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:35048 name: xylylcarb def: "A carbamate ester that has formula C10H13NO2." [] synonym: "Methylcarbamic acid 3,4-xylyl ester" RELATED [ChemIDplus:] synonym: "3,4-Dimethylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "Meobal" RELATED [KEGG COMPOUND:] synonym: "3,4-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "Xylylcarb" EXACT [KEGG COMPOUND:] synonym: "3,4-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dimethylphenyl methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "3,4-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYTPVNMWIZCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2425-10-7 "CAS Registry Number" xref: ChemIDplus:2425-10-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2425-10-7 "CAS Registry Number" xref: Beilstein:2047375 "Beilstein Registry Number" xref: KEGG COMPOUND:C14579 "KEGG COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:39839 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38571 name: XMC def: "A carbamate ester that has formula C10H13NO2." [] synonym: "3,5-Xylenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xmc" RELATED [ChemIDplus:] synonym: "3,5-Xylenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "N-Methyl-3,5-xylyl carbamate" RELATED [ChemIDplus:] synonym: "3,5-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylcarbamic acid 3,5-xylyl ester" RELATED [ChemIDplus:] synonym: "C10H13NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2655-14-3 "CAS Registry Number" xref: ChemIDplus:2655-14-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:45379 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_role CHEBI:38462 relationship: has_functional_parent CHEBI:38572 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38544 name: dimethylcarbamic acid def: "An amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen." [] synonym: "N,N-dimethylcarbamic acid" RELATED [ChEBI:] synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=DWLVWMUCHSLGSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1920740 "Beilstein Registry Number" xref: Reaxys:1920740 "Reaxys Registry Number" xref: ChEMBL:395525 "ChEMBL COMPOUND" xref: ChemIDplus:7260-94-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:33709 [Term] id: CHEBI:8248 name: pirimicarb def: "A carbamate ester that has formula C11H18N4O2." [] synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester" RELATED [ChemIDplus:] synonym: "Pirimicarb" EXACT [KEGG COMPOUND:] synonym: "C11H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:23103-98-2 "CAS Registry Number" xref: ChEMBL:1311502 "ChEMBL COMPOUND" xref: Beilstein:663442 "Beilstein Registry Number" xref: KEGG COMPOUND:C11079 "KEGG COMPOUND" xref: ChemIDplus:23103-98-2 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:38544 relationship: has_role CHEBI:33286 is_a: CHEBI:38338 [Term] id: CHEBI:16698 name: cyanamide alt_id: CHEBI:23418 alt_id: CHEBI:3967 alt_id: CHEBI:14036 alt_id: CHEBI:41585 def: "A nitrile that has formula CH2N2." [] synonym: "NH2CN" RELATED [ChEBI:] synonym: "H2N-C#N" RELATED [ChEBI:] synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbodiimide" RELATED [KEGG COMPOUND:] synonym: "Cyanamide" EXACT [KEGG COMPOUND:] synonym: "CYANAMIDE" EXACT [PDBeChem:] synonym: "CH2N2" RELATED FORMULA [ChEBI:] synonym: "CH2N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N2/c2-1-3/h2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:188898 "ChEMBL COMPOUND" xref: Gmelin:784 "Gmelin Registry Number" xref: ChemIDplus:420-04-2 "CAS Registry Number" xref: ChEBI:c0597 "UM-BBD compID" xref: KEGG COMPOUND:C01566 "KEGG COMPOUND" xref: KEGG COMPOUND:420-04-2 "CAS Registry Number" xref: PDBeChem:CNN "PDBeChem" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:18379 relationship: is_conjugate_acid_of CHEBI:64302 is_a: CHEBI:64708 [Term] id: CHEBI:27915 name: melamine alt_id: CHEBI:25178 alt_id: CHEBI:6724 def: "A trimer of cyanamide, with a 1,3,5-triazine skeleton." [] synonym: "2,4,6-Triamino-s-triazine" RELATED [ChemIDplus:] synonym: "s-Triazinetriamine" RELATED [ChemIDplus:] synonym: "Cyanuramide" RELATED [ChemIDplus:] synonym: "sym-triaminotriazine" RELATED [ChEBI:] synonym: "Cyanurotriamide" RELATED [ChemIDplus:] synonym: "1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanurotriamine" RELATED [ChemIDplus:] synonym: "Cyanuric triamide" RELATED [ChemIDplus:] synonym: "Triaminotriazine" RELATED [ChemIDplus:] synonym: "1,3,5-triazine-2,4,6-triamine" RELATED [ChEBI:] synonym: "Melamine" EXACT [KEGG COMPOUND:] synonym: "2,4,6-Triamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H6N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101433 "Gmelin Registry Number" xref: Patent:US2760961 "Patent" xref: ChemIDplus:108-78-1 "CAS Registry Number" xref: ChEMBL:793456 "ChEMBL COMPOUND" xref: Beilstein:124341 "Beilstein Registry Number" xref: Patent:US2737513 "Patent" xref: NIST Chemistry WebBook:108-78-1 "CAS Registry Number" xref: Patent:US3111519 "Patent" xref: ChEBI:c0258 "UM-BBD compID" xref: KEGG COMPOUND:108-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C08737 "KEGG COMPOUND" is_a: CHEBI:38175 relationship: has_functional_parent CHEBI:16698 [Term] id: CHEBI:60153 name: melamine cyanurate def: "A crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid, held together by an extensive two-dimensional network of hydrogen bonds between the two compounds." [] synonym: "Melamine isocyanurate" RELATED [ChemIDplus:] synonym: "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine (1:1)" RELATED [ChemIDplus:] synonym: "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 1,3,5-triazine-2,4,6-triamine (1:1)" RELATED [ChemIDplus:] synonym: "melamine-cyanuric acid adduct" RELATED [ChEBI:] synonym: "melamine-cyanuric acid complex" RELATED [ChEBI:] synonym: "Melamine-cyanuric acid compd" RELATED [ChemIDplus:] synonym: "1,3,5-triazinane-2,4,6-trione--1,3,5-triazine-2,4,6-triamine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "s-Triazine, 2,4,6-triamino-, compd. with s-triazine-triol" RELATED [ChemIDplus:] synonym: "C6H9N9O3" RELATED FORMULA [ChEBI:] xref: Beilstein:4074256 "Beilstein Registry Number" xref: ChemIDplus:37640-57-6 "CAS Registry Number" is_a: CHEBI:35504 relationship: has_part CHEBI:27915 relationship: has_part CHEBI:17696 [Term] id: CHEBI:23003 name: carbamate ester def: "An ester of carbamic acid." [] synonym: "carbamate esters" RELATED [ChEBI:] synonym: "carbamates" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:17967 name: urethane alt_id: CHEBI:9892 alt_id: CHEBI:27225 alt_id: CHEBI:15295 def: "A carbamate ester that has formula C3H7NO2." [] synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl carbamate" RELATED [KEGG COMPOUND:] synonym: "Urethane" EXACT [KEGG COMPOUND:] synonym: "carbamic acid ethyl ester" RELATED [ChEBI:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:552538 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01537 "KEGG COMPOUND" xref: KEGG COMPOUND:51-79-6 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:25435 [Term] id: CHEBI:35812 name: oxfendazole def: "A sulfoxide that has formula C15H13N3O3S." [] synonym: "methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "OFDZ" RELATED [ChemIDplus:] synonym: "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "Fenbendazole sulfoxide" RELATED [ChEBI:] synonym: "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "C15H13N3O3S" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=BEZZFPOZAYTVHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Oxfendazole "Wikipedia" xref: ChEMBL:163952 "ChEMBL COMPOUND" xref: Beilstein:761290 "Beilstein Registry Number" xref: ChemIDplus:53716-50-0 "CAS Registry Number" relationship: has_role CHEBI:35444 is_a: CHEBI:35813 is_a: CHEBI:22715 is_a: CHEBI:23003 [Term] id: CHEBI:27292 name: vinyl carbamate def: "A carbamate ester that has formula C3H5NO2." [] synonym: "ethenyl carbamate" RELATED [ChemIDplus:] synonym: "carbamic acid, vinyl ester" RELATED [ChemIDplus:] synonym: "vinyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVLANIHJQRZTPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15805-73-9 "CAS Registry Number" xref: ChemIDplus:1921122 "Beilstein Registry Number" is_a: CHEBI:23003 [Term] id: CHEBI:4868 name: estramustine def: "A 17beta-hydroxy steroid that has formula C23H31Cl2NO3." [] synonym: "Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:] synonym: "estramustina" RELATED INN [ChEBI:] synonym: "(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:] synonym: "estramustine" RELATED INN [ChEBI:] synonym: "estramustinum" RELATED INN [ChEBI:] synonym: "Estramustine" EXACT [KEGG COMPOUND:] synonym: "C23H31Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5637599 "Beilstein Registry Number" xref: KEGG COMPOUND:C11228 "KEGG COMPOUND" xref: KEGG DRUG:D04066 "KEGG DRUG" xref: DrugBank:DB01196 "DrugBank" xref: Patent:BE646319 "Patent" xref: ChemIDplus:2998-57-4 "CAS Registry Number" xref: LIPID MAPS:LMST02010038 "LIPID MAPS instance" xref: Wikipedia:Estramustine "Wikipedia" xref: Patent:US3299104 "Patent" xref: ChEMBL:553536 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:23003 relationship: has_role CHEBI:35610 is_a: CHEBI:35343 relationship: has_role CHEBI:22333 [Term] id: CHEBI:7514 name: neostigmine def: "A compound comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor." [] synonym: "Vagostigmine" RELATED [ChemIDplus:] synonym: "m-Trimethylammoniumphenyldimethylcarbamate" RELATED [ChemIDplus:] synonym: "Prostigmine" RELATED [ChemIDplus:] synonym: "Eustigmine" RELATED [ChemIDplus:] synonym: "(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate" RELATED [ChemIDplus:] synonym: "3-Trimethylammoniumphenyl N,N-dimethylcarbamate" RELATED [ChemIDplus:] synonym: "Eustigmin" RELATED [ChemIDplus:] synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:114126 "ChEMBL COMPOUND" xref: ChemIDplus:3615946 "Beilstein Registry Number" xref: ChemIDplus:59-99-4 "CAS Registry Number" xref: KEGG DRUG:D08261 "KEGG DRUG" is_a: CHEBI:23003 relationship: has_role CHEBI:38462 [Term] id: CHEBI:16664 name: albendazole alt_id: CHEBI:2545 alt_id: CHEBI:22286 alt_id: CHEBI:13751 def: "A benzimidazole that has formula C12H15N3O2S." [] synonym: "Valbazen" RELATED [ChemIDplus:] synonym: "5-(propylthio)-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "Albenza" RELATED [ChemIDplus:] synonym: "Eskazole" RELATED [ChemIDplus:] synonym: "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate" RELATED [ChemIDplus:] synonym: "Proftril" RELATED [ChemIDplus:] synonym: "Zentel" RELATED [ChemIDplus:] synonym: "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Albendazole" EXACT [KEGG COMPOUND:] synonym: "C12H15N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:506787 "ChEMBL COMPOUND" xref: Wikipedia:Albendazole "Wikipedia" xref: Beilstein:752696 "Beilstein Registry Number" xref: KEGG COMPOUND:C01779 "KEGG COMPOUND" xref: KEGG COMPOUND:54965-21-8 "CAS Registry Number" xref: ChemIDplus:54965-21-8 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:60832 relationship: has_role CHEBI:61951 is_a: CHEBI:22715 [Term] id: CHEBI:16959 name: albendazole S-oxide alt_id: CHEBI:2546 alt_id: CHEBI:13752 alt_id: CHEBI:22287 def: "A sulfoxide that has formula C12H15N3O3S." [] synonym: "methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ricobendazole" RELATED [ChemIDplus:] synonym: "albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "(+-)-albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "albendazole oxide" RELATED [ChemIDplus:] synonym: "Rycobendazole" RELATED [ChemIDplus:] synonym: "Albendazole S-oxide" EXACT [KEGG COMPOUND:] synonym: "C12H15N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:599835 "ChEMBL COMPOUND" xref: Beilstein:677664 "Beilstein Registry Number" xref: KEGG COMPOUND:C02809 "KEGG COMPOUND" xref: ChemIDplus:54029-12-8 "CAS Registry Number" is_a: CHEBI:35813 relationship: has_functional_parent CHEBI:16664 [Term] id: CHEBI:40763 name: (R)-albendazole S-oxide alt_id: CHEBI:38948 alt_id: CHEBI:40755 def: "An albendazole S-oxide that has formula C12H15N3O3S." [] synonym: "methyl {5-[(R)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-LJQANCHMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16959 relationship: is_enantiomer_of CHEBI:38950 [Term] id: CHEBI:38950 name: (S)-albendazole S-oxide def: "An albendazole S-oxide that has formula C12H15N3O3S." [] synonym: "methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-IBGZPJMESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16959 relationship: is_enantiomer_of CHEBI:40763 [Term] id: CHEBI:40050 name: amprenavir alt_id: CHEBI:2684 alt_id: CHEBI:40043 def: "A tetrahydrofuryl ester that has formula C25H35N3O6S." [] synonym: "(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amprenavir" EXACT [KEGG DRUG:] synonym: "Amprenavir" EXACT [KEGG COMPOUND:] synonym: "(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate" RELATED [ChemIDplus:] synonym: "Agenerase" RELATED [ChemIDplus:] synonym: "C25H35N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:117347 "ChEMBL COMPOUND" xref: Wikipedia:Amprenavir "Wikipedia" xref: ChemIDplus:161814-49-9 "CAS Registry Number" xref: Beilstein:10126027 "Beilstein Registry Number" xref: KEGG DRUG:D00894 "KEGG DRUG" xref: KEGG COMPOUND:C08086 "KEGG COMPOUND" xref: KEGG COMPOUND:161814-49-9 "CAS Registry Number" is_a: CHEBI:47020 relationship: has_role CHEBI:35660 is_a: CHEBI:35358 relationship: has_role CHEBI:36044 is_a: CHEBI:23003 [Term] id: CHEBI:10100 name: zafirlukast def: "An indole that has formula C31H33N3O6S." [] synonym: "Accolate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide" RELATED [ChEBI:] synonym: "cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "zafirlukast" RELATED INN [ChemIDplus:] synonym: "cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate" RELATED [ChemIDplus:] synonym: "C31H33N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00411 "KEGG DRUG" xref: KEGG COMPOUND:107753-78-6 "CAS Registry Number" xref: ChEMBL:121523 "ChEMBL COMPOUND" xref: ChemIDplus:107753-78-6 "CAS Registry Number" xref: Beilstein:3641829 "Beilstein Registry Number" xref: KEGG COMPOUND:C07206 "KEGG COMPOUND" xref: DrugBank:DB00549 "DrugBank" xref: Wikipedia:Zafirlukast "Wikipedia" is_a: CHEBI:24828 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:25357 name: mitomycin synonym: "mitomycins" RELATED [ChEBI:] relationship: has_role CHEBI:24853 is_a: CHEBI:38303 is_a: CHEBI:23003 is_a: CHEBI:36141 [Term] id: CHEBI:27504 name: mitomycin C alt_id: CHEBI:6953 alt_id: CHEBI:25356 def: "A mitomycin that has formula C15H18N4O5." [] synonym: "MMC" RELATED [ChemIDplus:] synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus:] synonym: "Mitocin-C" RELATED [ChemIDplus:] synonym: "Ametycine" RELATED [ChemIDplus:] synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mutamycin" RELATED [ChemIDplus:] synonym: "Mitomycin C" EXACT [KEGG COMPOUND:] synonym: "Mitomycin" RELATED [KEGG COMPOUND:] synonym: "C15H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3570056 "Beilstein Registry Number" xref: ChEMBL:113590 "ChEMBL COMPOUND" xref: Wikipedia:Mitomycin "Wikipedia" xref: KEGG COMPOUND:C06681 "KEGG COMPOUND" xref: KEGG COMPOUND:50-07-7 "CAS Registry Number" xref: ChemIDplus:50-07-7 "CAS Registry Number" is_a: CHEBI:25357 [Term] id: CHEBI:2555 name: aldicarb def: "The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active." [] synonym: "Aldicarb" EXACT [KEGG COMPOUND:] synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "aldicarbe" RELATED [ChemIDplus:] synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [COMe:] synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [ChemIDplus:] synonym: "C7H14N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=NOC(=O)NC)C(C)(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=QGLZXHRNAYXIBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11015 "KEGG COMPOUND" xref: Beilstein:2046931 "Beilstein Registry Number" xref: KEGG COMPOUND:116-06-3 "CAS Registry Number" xref: Patent:US3217037 "Patent" xref: ChemIDplus:116-06-3 "CAS Registry Number" xref: NIST Chemistry WebBook:116-06-3 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:25491 relationship: has_functional_parent CHEBI:60330 relationship: has_functional_parent CHEBI:59059 [Term] id: CHEBI:38463 name: alanycarb def: "A carbamate ester that has formula C17H25N3O4S2." [] synonym: "ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate" RELATED [IUPAC:] synonym: "ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O4S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\\N=C(\\C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=GMAUQNJOSOMMHI-JXAWBTAJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83130-01-2 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25491 [Term] id: CHEBI:3014 name: benfuracarb def: "A 1-benzofuran that has formula C20H30N2O5S." [] synonym: "Aminofuracarb" RELATED [ChemIDplus:] synonym: "N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester" RELATED [ChemIDplus:] synonym: "ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benfuracarb" EXACT [KEGG COMPOUND:] synonym: "C20H30N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYZBOYWSHKHDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:82560-54-1 "CAS Registry Number" xref: ChemIDplus:82560-54-1 "CAS Registry Number" xref: Beilstein:8347990 "Beilstein Registry Number" xref: KEGG COMPOUND:C11073 "KEGG COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 is_a: CHEBI:38830 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38465 name: butocarboxim def: "A carbamate ester that has formula C7H14N2O2S." [] synonym: "Afiline" RELATED [ChemIDplus:] synonym: "N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane" RELATED [NIST Chemistry WebBook:] synonym: "Butocarboxime" RELATED [ChemIDplus:] synonym: "3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "C7H14N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)O\\N=C(\\C)C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=SFNPDDSJBGRXLW-UITAMQMPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34681-10-2 "CAS Registry Number" xref: Beilstein:2087348 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_functional_parent CHEBI:38469 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 [Term] id: CHEBI:38470 name: butoxycarboxim def: "A carbamate ester that has formula C7H14N2O4S." [] synonym: "3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Mesylbutanone O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "Butoxycarboxime" RELATED [ChEBI:] synonym: "3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "C7H14N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(C)C(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CTJBHIROCMPUKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34681-23-7 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:33286 [Term] id: CHEBI:34611 name: carbofuran def: "A 1-benzofuran that has formula C12H15NO3." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" RELATED [ChemIDplus:] synonym: "Furadan" RELATED [ChemIDplus:] synonym: "Carbofuran" EXACT [KEGG COMPOUND:] synonym: "C12H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1563-66-2 "CAS Registry Number" xref: Beilstein:8312603 "Beilstein Registry Number" xref: ChemIDplus:1563-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1563-66-2 "CAS Registry Number" xref: Beilstein:1428746 "Beilstein Registry Number" xref: KEGG COMPOUND:C14291 "KEGG COMPOUND" xref: ChEMBL:165000 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 is_a: CHEBI:38830 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:25491 [Term] id: CHEBI:27953 name: physostigmine alt_id: CHEBI:26108 alt_id: CHEBI:8187 def: "An indole alkaloid that has formula C15H21N3O2." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eserine" RELATED [KEGG DRUG:] synonym: "Physostol" RELATED [ChemIDplus:] synonym: "Antilirium" RELATED [ChemIDplus:] synonym: "Physostigmine" EXACT [KEGG COMPOUND:] synonym: "C15H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00196 "KEGG DRUG" xref: ChEMBL:109277 "ChEMBL COMPOUND" xref: ChemIDplus:57-64-7 "CAS Registry Number" xref: DrugBank:DB00981 "DrugBank" xref: Beilstein:91230 "Beilstein Registry Number" xref: KEGG COMPOUND:C06535 "KEGG COMPOUND" xref: KEGG COMPOUND:57-47-6 "CAS Registry Number" is_a: CHEBI:23003 is_a: CHEBI:38958 [Term] id: CHEBI:38504 name: furathiocarb def: "A 1-benzofuran that has formula C18H26N2O5S." [] synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate" RELATED [ChemIDplus:] synonym: "butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Deltanit" RELATED [ChemIDplus:] synonym: "Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate" RELATED [ChemIDplus:] synonym: "C18H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAWJXYBZNNRMNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1075337 "ChEMBL COMPOUND" xref: Beilstein:8396473 "Beilstein Registry Number" xref: ChemIDplus:65907-30-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 is_a: CHEBI:38830 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38569 name: trimethacarb def: "A reaction product comprising from 3.5 to 5 parts by mass of 3,4,5-trimethylphenyl methylcarbamate [CHEBI:38894] to 1 part by mass of 2,3,5-trimethylphenyl methylcarbamate [CHEBI:38893]." [] synonym: "Landrin" RELATED [ChemIDplus:] synonym: "C11H15NO2" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:12407-86-2 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:23003 relationship: has_role CHEBI:38461 relationship: has_role CHEBI:33286 relationship: has_part CHEBI:38893 relationship: has_part CHEBI:38894 [Term] id: CHEBI:38718 name: mecarbam def: "An organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group." [] synonym: "ethyl {[(diethoxyphosphorothioyl)sulfanyl]acetyl}methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate" RELATED [ChemIDplus:] synonym: "C10H20NO5PS2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGMSAOQDHLCOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2595-54-2 "CAS Registry Number" xref: Beilstein:1888011 "Beilstein Registry Number" xref: ChEMBL:941835 "ChEMBL COMPOUND" xref: Reaxys:1888011 "Reaxys Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:23003 [Term] id: CHEBI:38476 name: carbosulfan def: "A 1-benzofuran that has formula C20H32N2O3S." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibutylaminosulfenylcarbofuran" RELATED [ChemIDplus:] synonym: "C20H32N2O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:55285-14-8 "CAS Registry Number" xref: ChemIDplus:55285-14-8 "CAS Registry Number" xref: Beilstein:1397995 "Beilstein Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:38461 is_a: CHEBI:38830 is_a: CHEBI:23003 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25491 [Term] id: CHEBI:38893 name: 2,3,5-trimethylphenyl methylcarbamate def: "A carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb." [] synonym: "methylcarbamic acid 2,3,5-trimethylphenyl ester" RELATED [ChEBI:] synonym: "2,3,5-trimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5-Trimethylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2,3,5-Trimethylphenyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)Oc1cc(C)cc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NYOKZHDTNBDPOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2331082 "Beilstein Registry Number" xref: Reaxys:2331082 "Reaxys Registry Number" xref: ChemIDplus:2655-15-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2655-15-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:38570 is_a: CHEBI:23003 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24852 [Term] id: CHEBI:38894 name: 3,4,5-trimethylphenyl methylcarbamate def: "A carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb." [] synonym: "Methylcarbamic acid 3,4,5-trimethylphenyl ester" RELATED [ChemIDplus:] synonym: "3,4,5-Trimethylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4,5-Trimethylphenyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)Oc1cc(C)c(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=AUQAUAIUNJIIEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2052372 "Reaxys Registry Number" xref: Beilstein:2052372 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2686-99-9 "CAS Registry Number" xref: ChemIDplus:2686-99-9 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:38896 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24852 [Term] id: CHEBI:31348 name: capecitabine def: "A cytidine that has formula C15H22FN3O6." [] synonym: "Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate" RELATED [IUPAC:] synonym: "capecitabine" RELATED INN [KEGG DRUG:] synonym: "capecitabinum" RELATED INN [ChEBI:] synonym: "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Xeloda" RELATED BRAND_NAME [DrugBank:] synonym: "capecitabine" RELATED INN [ChEBI:] synonym: "pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate" RELATED [ChemIDplus:] synonym: "Capecitabin" RELATED [ChEBI:] synonym: "capecitabina" RELATED INN [ChEBI:] synonym: "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester" RELATED [KEGG COMPOUND:] synonym: "C15H22FN3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12650 "KEGG COMPOUND" xref: KEGG COMPOUND:154361-50-9 "CAS Registry Number" xref: KEGG DRUG:D01223 "KEGG DRUG" xref: ChemIDplus:154361-50-9 "CAS Registry Number" xref: Wikipedia:Capecitabine "Wikipedia" xref: DrugBank:DB01101 "DrugBank" xref: ChEMBL:698447 "ChEMBL COMPOUND" is_a: CHEBI:23003 is_a: CHEBI:37143 is_a: CHEBI:23524 relationship: has_role CHEBI:35610 [Term] id: CHEBI:39981 name: (3S)-tetrahydrofuran-3-yl (1R,2S)-3-[4-((1R)-2-\{[(S)-amino(hydroxy)methyl]oxy\}-2,3-dihydro-1H-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate relationship: has_parent_hydride CHEBI:41921 is_a: CHEBI:23003 is_a: CHEBI:38275 is_a: CHEBI:47020 [Term] id: CHEBI:40922 name: N-ethoxycarbonyl-D-phenylalanylprolyl-2-(4-aminobutyl)hydrazine is_a: CHEBI:26273 is_a: CHEBI:23003 is_a: CHEBI:46783 [Term] id: CHEBI:40707 name: benzyl 2-[N'-(4-aminobutyl)hydrazinocarbonyl]pyrrolidine-1-carboxylate is_a: CHEBI:23003 is_a: CHEBI:46783 [Term] id: CHEBI:43497 name: N(1)-[(3R)-1-((2S)-2-\{[(benzyloxy)carbonyl]amino\}-4-methylpentyl)-4-oxopyrrolidin-3-yl]-N(2)-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:23003 is_a: CHEBI:38275 is_a: CHEBI:46775 [Term] id: CHEBI:41313 name: allyl \{(1S)-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:38260 is_a: CHEBI:46809 is_a: CHEBI:46940 [Term] id: CHEBI:39882 name: (1R)-2,2-dimethyl-1-(\{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl\}methyl)propyl (1S)-1-\{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl\}pentylcarbamate is_a: CHEBI:23003 is_a: CHEBI:38329 is_a: CHEBI:37143 is_a: CHEBI:46810 [Term] id: CHEBI:41342 name: 1,3-bis-([3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino]carbonyloxy)-2-aminopropane is_a: CHEBI:23003 is_a: CHEBI:35716 is_a: CHEBI:46845 is_a: CHEBI:24163 [Term] id: CHEBI:41279 name: 1,3-bis-([3-[3-[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:35716 is_a: CHEBI:46845 is_a: CHEBI:23003 is_a: CHEBI:24163 [Term] id: CHEBI:41202 name: 1,3-bis-([[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:23003 is_a: CHEBI:24163 is_a: CHEBI:46845 is_a: CHEBI:35716 [Term] id: CHEBI:39621 name: 2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate is_a: CHEBI:23003 is_a: CHEBI:38338 is_a: CHEBI:46920 [Term] id: CHEBI:41643 name: 1,4-bis-[(Z)-2-carboxy-2-methyl-1,3-dioxan-5-yloxycarbonyl]piperazine is_a: CHEBI:23003 is_a: CHEBI:46922 is_a: CHEBI:46927 [Term] id: CHEBI:40430 name: (1S,3R,7S,8S,8aR)-8-(2-\{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl\}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate is_a: CHEBI:46952 is_a: CHEBI:23003 is_a: CHEBI:25477 [Term] id: CHEBI:38811 name: 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one def: "A 1,3-benzoxazole that has formula C8H6ClNO3." [] synonym: "6-Chloro-3-(hydroxymethyl)benzoxazol-2(3H)-one" RELATED [ChemIDplus:] synonym: "6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone" RELATED [ChemIDplus:] synonym: "6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "OCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYDBIEBVVJRJRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1111149 "Beilstein Registry Number" xref: ChemIDplus:2275-07-2 "CAS Registry Number" is_a: CHEBI:36683 is_a: CHEBI:23003 is_a: CHEBI:51548 [Term] id: CHEBI:8121 name: phosalone def: "A 1,3-benzoxazole that has formula C12H15ClNO4PS2." [] synonym: "Phosalone" EXACT [KEGG COMPOUND:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Agria 1060 A" RELATED [KEGG COMPOUND:] synonym: "3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone" RELATED [NIST Chemistry WebBook:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "C12H15ClNO4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2310-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C11028 "KEGG COMPOUND" xref: Beilstein:694650 "Beilstein Registry Number" xref: ChemIDplus:2310-17-0 "CAS Registry Number" xref: ChEMBL:1052415 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:25705 is_a: CHEBI:23003 is_a: CHEBI:51548 [Term] id: CHEBI:46414 name: N-s-butyl-N-[(2R,3S)-3-(\{[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl\}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide alt_id: CHEBI:519358 alt_id: CHEBI:42890 alt_id: CHEBI:46413 def: "An N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits." [] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate" RELATED [IUPAC:] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl (2S,3R)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:] synonym: "(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE" RELATED [PDBeChem:] synonym: "C29H40N2O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYBDPVQMILRSMK-GRXYLYAXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GRL "PDBeChem" is_a: CHEBI:47783 is_a: CHEBI:23003 is_a: CHEBI:35358 relationship: has_role CHEBI:35660 [Term] id: CHEBI:39911 name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-\{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl\}propyl]carbamate is_a: CHEBI:47790 is_a: CHEBI:38298 is_a: CHEBI:38418 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:367163 name: darunavir alt_id: CHEBI:589942 alt_id: CHEBI:39487 def: "An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors." [] synonym: "{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester" RELATED [ChEMBL:] synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "darunavir" RELATED INN [ChemIDplus:] synonym: "N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide" RELATED [ChemIDplus:] synonym: "TMC114" RELATED [ChEMBL:] synonym: "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:] synonym: "[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester" RELATED [ChEMBL:] synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate" RELATED [ChemIDplus:] synonym: "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:] synonym: "darunavirum" RELATED INN [ChemIDplus:] synonym: "Darunavir" EXACT [ChEMBL:] synonym: "(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE" RELATED [PDBeChem:] synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" RELATED [PDBeChem:] synonym: "C27H37N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16480273 "PubMed citation" xref: ChemIDplus:206361-99-1 "CAS Registry Number" xref: KEGG DRUG:206361-99-1 "CAS Registry Number" xref: Beilstein:7960555 "Beilstein Registry Number" xref: ChEMBL:15771427 "PubMed citation" xref: Wikipedia:Darunavir "Wikipedia" xref: KEGG DRUG:D03656 "KEGG DRUG" xref: DrugBank:DB01264 "DrugBank" xref: PDBeChem:017 "PDBeChem" relationship: has_role CHEBI:35660 relationship: has_role CHEBI:36044 is_a: CHEBI:47790 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:43024 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-\{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-1-benzyl-2-hydroxypropyl]carbamate is_a: CHEBI:47020 is_a: CHEBI:46940 is_a: CHEBI:26455 is_a: CHEBI:23003 [Term] id: CHEBI:47631 name: GS-8373 def: "A furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group." [] synonym: "({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GS-8373" EXACT [PDB:] synonym: "({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID" RELATED [PDBeChem:] synonym: "C29H41N2O12PS" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGMTVMSJTCIQMF-AJIIGFCHSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:QFI "PDBeChem" xref: CiteXplore:16979654 "PubMed citation" is_a: CHEBI:47790 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:46542 name: 7-\{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl\}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:39202 is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:23003 [Term] id: CHEBI:43631 name: (3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate is_a: CHEBI:46940 is_a: CHEBI:26455 is_a: CHEBI:23003 is_a: CHEBI:47020 [Term] id: CHEBI:43125 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-alpha-D-ribofuranosyl)oxy]propyl\}carbamate is_a: CHEBI:35915 is_a: CHEBI:23003 is_a: CHEBI:19569 [Term] id: CHEBI:43124 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)oxy]propyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:19569 is_a: CHEBI:35915 [Term] id: CHEBI:43763 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate is_a: CHEBI:47020 is_a: CHEBI:24922 is_a: CHEBI:26455 is_a: CHEBI:23003 [Term] id: CHEBI:48494 name: methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate def: "An amino acid ester that has formula C15H20N2O6." [] synonym: "methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "C15H20N2O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPSJKHEYTWZBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48496 is_a: CHEBI:23003 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:45895 [Term] id: CHEBI:48392 name: cinacalcet carbamate def: "A carbamate ester that has formula C23H22F3NO2." [] synonym: "3-[3-(trifluoromethyl)phenyl]propyl [(1R)-1-(1-naphthyl)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-(trifluoromethyl)phenyl)propyl(R)-1(naphthalem-1-yl)ethyl carbamate" RELATED [Patent:] synonym: "C23H22F3NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWUNPFVHATZKFE-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2007060645 "Patent" is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:48390 relationship: has_functional_parent CHEBI:48528 [Term] id: CHEBI:48483 name: methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate def: "A quinoline that has formula C24H26N2O5." [] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=URJWULOCTKFAJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45895 [Term] id: CHEBI:48484 name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate def: "A quinoline that has formula C24H24N2O5." [] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)-2-propenoate" RELATED [Patent:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxyquinolin-6-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-15H,1-4H3,(H,26,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQLPKBXBGUTNSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45895 relationship: has_functional_parent CHEBI:17123 [Term] id: CHEBI:48493 name: methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate def: "An amino acid ester that has formula C15H22N2O4." [] synonym: "methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate" RELATED [Patent:] synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=UUSXEIQYCSXKPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:28044 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:45895 is_a: CHEBI:23003 [Term] id: CHEBI:47642 name: 4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:26151 [Term] id: CHEBI:43927 name: 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline def: "A morpholine that has formula C28H46N4O3." [] synonym: "CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE" RELATED [PDBeChem:] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl {8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mf 268" RELATED [ChemIDplus:] synonym: "C28H46N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJMJXTWMGXRFOM-FKTURHEWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:154619-51-9 "CAS Registry Number" is_a: CHEBI:38785 relationship: has_functional_parent CHEBI:48845 is_a: CHEBI:23003 [Term] id: CHEBI:43401 name: benzyl \{(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl\}carbamate is_a: CHEBI:38099 is_a: CHEBI:23003 [Term] id: CHEBI:43489 name: benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino\}-3-methylbutyl]-1,3-thiazol-4-yl\}carbonyl)hydrazino]carbonyl\}-3-methylbutyl]carbamate is_a: CHEBI:35363 is_a: CHEBI:38418 is_a: CHEBI:23003 [Term] id: CHEBI:49203 name: torcetrapib def: "A quinoline that has formula C26H25F9N2O4." [] synonym: "(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25F9N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSGWTNRGKRWGS-NQIIRXRSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:262352-17-0 "CAS Registry Number" xref: KEGG DRUG:D06195 "KEGG DRUG" xref: ChEMBL:617982 "ChEMBL COMPOUND" is_a: CHEBI:26513 is_a: CHEBI:23003 relationship: has_role CHEBI:35821 is_a: CHEBI:37143 relationship: has_role CHEBI:49205 [Term] id: CHEBI:3015 name: benomyl def: "A benzimidazolamine pesticide that has formula C14H18N4O3." [] synonym: "Benomyl" EXACT [KEGG COMPOUND:] synonym: "methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol" RELATED [ChemIDplus:] synonym: "Benlate" RELATED [KEGG COMPOUND:] synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" RELATED [ChemIDplus:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10896 "KEGG COMPOUND" xref: KEGG COMPOUND:17804-35-2 "CAS Registry Number" xref: Beilstein:825455 "Beilstein Registry Number" xref: ChEMBL:250887 "ChEMBL COMPOUND" relationship: has_role CHEBI:35443 is_a: CHEBI:46984 is_a: CHEBI:22715 is_a: CHEBI:23003 relationship: has_role CHEBI:60832 relationship: has_role CHEBI:61951 [Term] id: CHEBI:51033 name: myxopyronin A def: "An organooxygen heterocyclic antibiotic that has formula C23H31NO6." [] synonym: "methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H31NO6" RELATED FORMULA [ChemIDplus:] synonym: "CCC\\C(C)=C\\C=C(/C)C(=O)c1c(O)cc(oc1=O)C(C)CC\\C=C\\NC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFNCSLGZUJVQP-IDWZVPEXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5313303 "Beilstein Registry Number" xref: ChemIDplus:88192-98-7 "CAS Registry Number" is_a: CHEBI:37963 is_a: CHEBI:23003 is_a: CHEBI:25807 [Term] id: CHEBI:33421 name: barban def: "A carbamate ester that has formula C11H9Cl2NO2." [] synonym: "4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorobut-2-ynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-2-butynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H9Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "ClCC#CCOC(=O)Nc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MCOQHIWZJUDQIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101-27-9 "CAS Registry Number" xref: NIST Chemistry WebBook:101-27-9 "CAS Registry Number" xref: ChemIDplus:2376181 "Beilstein Registry Number" xref: ChEMBL:1094045 "ChEMBL COMPOUND" is_a: CHEBI:23003 relationship: has_role CHEBI:24527 relationship: has_functional_parent CHEBI:52496 [Term] id: CHEBI:3419 name: carisoprodol alt_id: CHEBI:330249 def: "The mono-N-isopropyl derivative of meprobamate (which is a significant metabolite), carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm." [] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "2-methyl-2-propyltrimethylene carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "Carisoprodol" EXACT [KEGG COMPOUND:] synonym: "N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate" RELATED [ChEBI:] synonym: "isopropyl meprobamate" RELATED [ChemIDplus:] synonym: "(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:] synonym: "(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester" RELATED [ChemIDplus:] synonym: "2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester" RELATED [ChEMBL:] synonym: "C12H24N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2937119 "Patent" xref: Wikipedia:Carisoprodol "Wikipedia" xref: DrugBank:DB00395 "DrugBank" xref: KEGG COMPOUND:C07927 "KEGG COMPOUND" xref: ChemIDplus:78-44-4 "CAS Registry Number" xref: Beilstein:1791537 "Beilstein Registry Number" xref: NIST Chemistry WebBook:78-44-4 "CAS Registry Number" xref: KEGG COMPOUND:78-44-4 "CAS Registry Number" xref: KEGG DRUG:D00768 "KEGG DRUG" xref: ChEMBL:14521410 "PubMed citation" xref: ChEMBL:17725338 "PubMed citation" is_a: CHEBI:23003 relationship: has_role CHEBI:51371 [Term] id: CHEBI:59334 name: (R)-carisoprodol def: "The (R)-enantiomer of carisoprodol." [] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "(R)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "(2R)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00395 "DrugBank" is_a: CHEBI:3419 relationship: is_enantiomer_of CHEBI:59336 [Term] id: CHEBI:59336 name: (S)-carisoprodol def: "The (S)-enantiomer of carisoprodol." [] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "(2S)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00395 "DrugBank" xref: ChEMBL:996503 "ChEMBL COMPOUND" is_a: CHEBI:3419 relationship: is_enantiomer_of CHEBI:59334 [Term] id: CHEBI:3643 name: chlorphenesin carbamate def: "The carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." [] synonym: "3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenoxy)-2-hydroxypropyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorphenesin carbamate" EXACT [KEGG COMPOUND:] synonym: "3-(p-chlorophenoxy)-2-hydroxypropyl carbamate" RELATED [ChemIDplus:] synonym: "carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester" RELATED [ChEBI:] synonym: "1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate" RELATED [ChEBI:] synonym: "3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate" RELATED [ChemIDplus:] synonym: "C10H12ClNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKPLBLUECSEIFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:886-74-8 "CAS Registry Number" xref: KEGG DRUG:D00770 "KEGG DRUG" xref: KEGG COMPOUND:C07930 "KEGG COMPOUND" xref: Wikipedia:Chlorphenesin "Wikipedia" xref: ChemIDplus:886-74-8 "CAS Registry Number" xref: Beilstein:1978575 "Beilstein Registry Number" xref: Patent:US3161567 "Patent" xref: Patent:US3214336 "Patent" is_a: CHEBI:23003 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:3642 relationship: has_role CHEBI:51371 relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:4884 name: ethinamate alt_id: CHEBI:553538 def: "The 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia." [] synonym: "ethinamate" RELATED INN [ChemIDplus:] synonym: "1-ethynylcyclohexanol carbamate" RELATED [NIST Chemistry WebBook:] synonym: "ethinamatum" RELATED INN [ChemIDplus:] synonym: "1-ethynylcyclohexyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "etinamato" RELATED INN [ChemIDplus:] synonym: "Ethinamate" EXACT [KEGG COMPOUND:] synonym: "Aethinyl-cyclohexyl-carbamat" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)OC1(CCCCC1)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00703 "KEGG DRUG" xref: KEGG COMPOUND:126-52-3 "CAS Registry Number" xref: Wikipedia:Ethinamate "Wikipedia" xref: Patent:US2816910 "Patent" xref: NIST Chemistry WebBook:126-52-3 "CAS Registry Number" xref: DrugBank:DB01031 "DrugBank" xref: KEGG COMPOUND:C07832 "KEGG COMPOUND" xref: ChemIDplus:126-52-3 "CAS Registry Number" is_a: CHEBI:23003 relationship: has_role CHEBI:35717 [Term] id: CHEBI:4995 name: felbamate alt_id: CHEBI:250451 def: "The bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy." [] synonym: "Felbamate" EXACT [KEGG COMPOUND:] synonym: "felbamate" RELATED INN [ChemIDplus:] synonym: "carbamic acid 2-phenyltrimethylene ester" RELATED [ChEBI:] synonym: "felbamatum" RELATED INN [ChemIDplus:] synonym: "felbamato" RELATED INN [ChemIDplus:] synonym: "2-phenylpropane-1,3-diyl dicarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester" RELATED [ChEMBL:] synonym: "2-phenyl-1,3-propanediol dicarbamate" RELATED [ChEMBL:] synonym: "C11H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)OCC(COC(N)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3345236 "Reaxys Registry Number" xref: Patent:US2884444 "Patent" xref: KEGG COMPOUND:C07501 "KEGG COMPOUND" xref: KEGG DRUG:D00536 "KEGG DRUG" xref: NIST Chemistry WebBook:25451-15-4 "CAS Registry Number" xref: Wikipedia:Felbamate "Wikipedia" xref: KEGG COMPOUND:25451-15-4 "CAS Registry Number" xref: DrugBank:DB00949 "DrugBank" xref: ChemIDplus:25451-15-4 "CAS Registry Number" xref: Patent:US4978680 "Patent" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:12825948 "PubMed citation" xref: ChEMBL:18311896 "PubMed citation" is_a: CHEBI:23003 relationship: has_role CHEBI:35623 [Term] id: CHEBI:6997 name: moricizine alt_id: CHEBI:239866 def: "A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group." [] synonym: "moracizina" RELATED INN [ChemIDplus:] synonym: "Moricizine" EXACT [KEGG COMPOUND:] synonym: "moracizinum" RELATED INN [ChemIDplus:] synonym: "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate" RELATED [ChemIDplus:] synonym: "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate" RELATED [ChEBI:] synonym: "moracizine" RELATED INN [KEGG DRUG:] synonym: "[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester" RELATED [ChEMBL:] synonym: "EN-313" RELATED [ChEMBL:] synonym: "C22H25N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31883-05-3 "CAS Registry Number" xref: DrugBank:DB00680 "DrugBank" xref: Patent:DE2014201 "Patent" xref: Reaxys:592021 "Reaxys Registry Number" xref: Patent:US3740395 "Patent" xref: KEGG DRUG:D05077 "KEGG DRUG" xref: KEGG COMPOUND:C07743 "KEGG COMPOUND" xref: KEGG COMPOUND:31883-05-3 "CAS Registry Number" xref: Wikipedia:Moricizine "Wikipedia" is_a: CHEBI:38093 is_a: CHEBI:38785 is_a: CHEBI:23003 relationship: has_role CHEBI:38070 [Term] id: CHEBI:34970 name: Saxitoxin is_a: CHEBI:23003 relationship: has_role CHEBI:50911 relationship: has_role CHEBI:27026 [Term] id: CHEBI:64068 name: calicheamicin def: "Any member of the class of enediyne antibiotics derived from the bacterium Micromonospora echinospora and containing a 13-membered [7.3.1] bicyclic ring system incorporating two triple bonds separated by a double bond." [] synonym: "calicheamicins" RELATED [ChEBI:] xref: Wikipedia:Calicheamicin "Wikipedia" is_a: CHEBI:51277 is_a: CHEBI:53268 is_a: CHEBI:63353 is_a: CHEBI:23003 [Term] id: CHEBI:3319 name: calicheamicin gamma1(I) alt_id: CHEBI:41431 def: "A calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent." [] synonym: "calicheamicin gamma1" RELATED [ChEBI:] synonym: "calicheamicin gamma(1,I)" RELATED [ChemIDplus:] synonym: "calicheamicin gamma(1)I" RELATED [ChemIDplus:] synonym: "Calichemicin gamma1" RELATED [KEGG COMPOUND:] synonym: "Calicheamicin gamma(1)I" RELATED [KEGG COMPOUND:] synonym: "C55H74IN3O21S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXCHCVDVKSCDHU-LHTKNVSWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9894883 "Reaxys Registry Number" xref: CiteXplore:15099529 "PubMed citation" xref: KEGG COMPOUND:C11469 "KEGG COMPOUND" xref: KEGG COMPOUND:108212-75-5 "CAS Registry Number" xref: CiteXplore:12606118 "PubMed citation" xref: CiteXplore:2753814 "PubMed citation" xref: CiteXplore:1584797 "PubMed citation" xref: ChemIDplus:108212-75-5 "CAS Registry Number" is_a: CHEBI:37142 is_a: CHEBI:64068 relationship: has_role CHEBI:26619 is_a: CHEBI:53268 relationship: has_role CHEBI:35610 [Term] id: CHEBI:64216 name: metergoline def: "An ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7." [] synonym: "(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester" RELATED [ChemIDplus:] synonym: "1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline" RELATED [ChemIDplus:] synonym: "benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester" RELATED [ChemIDplus:] synonym: "(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester" RELATED [ChemIDplus:] synonym: "Metergolin" RELATED [ChemIDplus:] synonym: "metergoline" RELATED INN [KEGG DRUG:] synonym: "1-Methyl-N-carbobenzyloxydihydro-D-lysergamin" RELATED [ChemIDplus:] synonym: "metergolinum" RELATED INN [ChemIDplus:] synonym: "metergolina" RELATED INN [ChemIDplus:] synonym: "D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline" RELATED [ChemIDplus:] synonym: "1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline" RELATED [ChemIDplus:] synonym: "(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester" RELATED [ChemIDplus:] synonym: "C25H29N3O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZHJKEUHNJHDLS-QTGUNEKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21880033 "PubMed citation" xref: CiteXplore:21475142 "PubMed citation" xref: CiteXplore:19484723 "PubMed citation" xref: CiteXplore:19509219 "PubMed citation" xref: CiteXplore:18996971 "PubMed citation" xref: CiteXplore:19539656 "PubMed citation" xref: CiteXplore:19632276 "PubMed citation" xref: KEGG DRUG:D07218 "KEGG DRUG" xref: CiteXplore:22218419 "PubMed citation" xref: CiteXplore:19945477 "PubMed citation" xref: Reaxys:5362415 "Reaxys Registry Number" xref: NIST Chemistry WebBook:17692-51-2 "CAS Registry Number" xref: CiteXplore:20845263 "PubMed citation" xref: CiteXplore:21354537 "PubMed citation" xref: ChemIDplus:17692-51-2 "CAS Registry Number" xref: CiteXplore:20451398 "PubMed citation" xref: CiteXplore:20377624 "PubMed citation" xref: ChEMBL:121938 "ChEMBL COMPOUND" xref: KEGG DRUG:17692-51-2 "CAS Registry Number" xref: Wikipedia:Metergoline "Wikipedia" xref: CiteXplore:21600959 "PubMed citation" xref: CiteXplore:19538518 "PubMed citation" is_a: CHEBI:60529 is_a: CHEBI:23003 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:51065 [Term] id: CHEBI:5009 name: fenoxycarb def: "A carbamate that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine." [] synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" RELATED [ChemIDplus:] synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" RELATED [ChemIDplus:] synonym: "Fenoxycarb" EXACT [KEGG COMPOUND:] synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" RELATED [ChemIDplus:] synonym: "Insegar" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "O-ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate" RELATED [ChEBI:] synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11078 "KEGG COMPOUND" xref: CiteXplore:2098484 "PubMed citation" xref: Reaxys:6932817 "Reaxys Registry Number" xref: ChemIDplus:72490-01-8 "CAS Registry Number" xref: NIST Chemistry WebBook:79127-80-3 "CAS Registry Number" xref: CiteXplore:19898762 "PubMed citation" xref: KEGG COMPOUND:72490-01-8 "CAS Registry Number" xref: Beilstein:6932817 "Beilstein Registry Number" xref: CiteXplore:2904969 "PubMed citation" xref: Patent:US4215135 "Patent" xref: ChEMBL:116483 "ChEMBL COMPOUND" relationship: has_role CHEBI:24942 relationship: has_functional_parent CHEBI:39264 relationship: has_role CHEBI:38461 is_a: CHEBI:35618 is_a: CHEBI:23003 [Term] id: CHEBI:8874 name: rivastigmine def: "A carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor." [] synonym: "3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate" RELATED [ChemIDplus:] synonym: "m-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate" RELATED [ChemIDplus:] synonym: "rivastigmine" RELATED INN [KEGG DRUG:] synonym: "C14H22N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE3805744 "Patent" xref: CiteXplore:19619073 "PubMed citation" xref: CiteXplore:22409834 "PubMed citation" xref: CiteXplore:20865460 "PubMed citation" xref: CiteXplore:21246897 "PubMed citation" xref: CiteXplore:21996001 "PubMed citation" xref: CiteXplore:22290743 "PubMed citation" xref: CiteXplore:22195801 "PubMed citation" xref: CiteXplore:22173266 "PubMed citation" xref: CiteXplore:19392927 "PubMed citation" xref: Reaxys:7875788 "Reaxys Registry Number" xref: Patent:EP1980552 "Patent" xref: KEGG COMPOUND:C11766 "KEGG COMPOUND" xref: CiteXplore:22163241 "PubMed citation" xref: CiteXplore:22362231 "PubMed citation" xref: CiteXplore:22054233 "PubMed citation" xref: CiteXplore:22163243 "PubMed citation" xref: KEGG DRUG:D03822 "KEGG DRUG" xref: CiteXplore:20370805 "PubMed citation" xref: CiteXplore:22163242 "PubMed citation" xref: CiteXplore:21131668 "PubMed citation" xref: CiteXplore:19032006 "PubMed citation" xref: CiteXplore:19893314 "PubMed citation" xref: CiteXplore:22010358 "PubMed citation" xref: CiteXplore:22068922 "PubMed citation" xref: CiteXplore:22230878 "PubMed citation" xref: Patent:EP2233465 "Patent" xref: CiteXplore:22044027 "PubMed citation" xref: CiteXplore:22009228 "PubMed citation" xref: CiteXplore:22451057 "PubMed citation" xref: Patent:US2009298817 "Patent" xref: Patent:US2008255383 "Patent" xref: ChemIDplus:123441-03-2 "CAS Registry Number" xref: KEGG COMPOUND:123441-03-2 "CAS Registry Number" xref: Patent:US5602176 "Patent" xref: CiteXplore:22224039 "PubMed citation" xref: CiteXplore:22230648 "PubMed citation" xref: CiteXplore:19370562 "PubMed citation" xref: DrugBank:DB00989 "DrugBank" xref: ChEMBL:127251 "ChEMBL COMPOUND" xref: CiteXplore:21977379 "PubMed citation" xref: CiteXplore:20070789 "PubMed citation" xref: CiteXplore:22087207 "PubMed citation" xref: Wikipedia:Rivastigmine "Wikipedia" is_a: CHEBI:23003 is_a: CHEBI:50996 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:38323 relationship: is_conjugate_base_of CHEBI:64363 [Term] id: CHEBI:41221 name: piperazine-1-carboxylic acid def: "A piperazinecarboxylic acid that has formula C5H10N2O2." [] synonym: "piperazine-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-CARBOXYPIPERAZINE" RELATED [PDBeChem:] synonym: "C5H10N2O2" RELATED FORMULA [PDBeChem:] synonym: "OC(=O)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RFIOZSIHFNEKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BZP "PDBeChem" xref: Beilstein:115888 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:48683 [Term] id: CHEBI:48000 name: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole def: "A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring." [] synonym: "N-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHLXDWGVSYMXPL-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15667 "KEGG COMPOUND" is_a: CHEBI:37292 relationship: has_functional_parent CHEBI:28616 relationship: is_conjugate_acid_of CHEBI:58730 [Term] id: CHEBI:52496 name: phenylcarbamic acid def: "An amino acid that has formula C7H7NO2." [] synonym: "Phenylcarbamidsaeure" RELATED [ChemIDplus:] synonym: "phenylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbanilsaeure" RELATED [ChemIDplus:] synonym: "Carbanilic acid" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWXJULSLLONQHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:501-82-6 "CAS Registry Number" xref: Beilstein:2802524 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:33709 [Term] id: CHEBI:35931 name: delta-amino acid synonym: "delta-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:27713 name: (5S)-5-amino-3-oxohexanoic acid alt_id: CHEBI:18761 alt_id: CHEBI:11054 alt_id: CHEBI:408 def: "A delta-amino acid that has formula C6H11NO3." [] synonym: "(5S)-5-amino-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-amino-3-oxohexanoate" RELATED [ChEBI:] synonym: "(S)-5-amino-3-oxo-hexanoic acid" RELATED [UniProt:] synonym: "(S)-5-Amino-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060173 "LIPID MAPS instance" xref: KEGG COMPOUND:C03656 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:47881 is_a: CHEBI:35931 relationship: is_tautomer_of CHEBI:58523 [Term] id: CHEBI:49268 name: 5-amino-2-oxopentanoic acid def: "The 2-oxo-5-amino derivative of valeric acid." [] synonym: "5-amino-2-oxovaleric acid" RELATED [ChEBI:] synonym: "5-amino-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060169 "LIPID MAPS instance" xref: Beilstein:1754668 "Beilstein Registry Number" is_a: CHEBI:35910 is_a: CHEBI:35931 relationship: is_conjugate_acid_of CHEBI:17572 relationship: is_tautomer_of CHEBI:58802 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:35958 name: epsilon-amino acid synonym: "epsilon-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:17534 name: 6-amino-2-oxohexanoic acid alt_id: CHEBI:2170 alt_id: CHEBI:12205 alt_id: CHEBI:20701 def: "An epsilon-amino acid that has formula C6H11NO3." [] synonym: "6-amino-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-6-aminocaproate" RELATED [KEGG COMPOUND:] synonym: "6-Amino-2-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-amino-2-oxohexanoic acid" EXACT [UniProt:] synonym: "2-oxo-6-aminocaproate" RELATED [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756646 "Beilstein Registry Number" xref: KEGG COMPOUND:C03239 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35910 is_a: CHEBI:35958 relationship: is_tautomer_of CHEBI:58183 [Term] id: CHEBI:15830 name: 8-amino-7-oxononanoic acid alt_id: CHEBI:20808 alt_id: CHEBI:2308 def: "The 8-amino-7-oxo derivative of nonanoic acid." [] synonym: "8-Amino-7-oxononanoic acid" EXACT [KEGG COMPOUND:] synonym: "C9H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060168 "LIPID MAPS instance" xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:12266 relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:35983 is_a: CHEBI:33709 relationship: is_tautomer_of CHEBI:57532 [Term] id: CHEBI:35987 name: diamino acid is_a: CHEBI:33709 [Term] id: CHEBI:904 name: 2,4-diaminopentanoic acid def: "A diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions." [] synonym: "2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2076017 "Beilstein Registry Number" is_a: CHEBI:33704 is_a: CHEBI:35987 relationship: is_conjugate_acid_of CHEBI:16594 relationship: is_conjugate_base_of CHEBI:58935 [Term] id: CHEBI:4280 name: (2R,4S)-2,4-diaminopentanoic acid def: "The (2R,4S)-diastereomer of 2,4-diaminopentanoic acid" [] synonym: "(2R,4S)-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "(2R,4S)-2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03943 "KEGG COMPOUND" xref: Beilstein:7110771 "Beilstein Registry Number" is_a: CHEBI:904 relationship: is_conjugate_acid_of CHEBI:15601 relationship: is_conjugate_base_of CHEBI:58697 [Term] id: CHEBI:15613 name: (3S)-3,6-diaminohexanoic acid alt_id: CHEBI:206 alt_id: CHEBI:10885 alt_id: CHEBI:18564 def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration." [] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3,6-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-beta-Lysine" RELATED [KEGG COMPOUND:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [UniProt:] synonym: "L-beta-lysine" RELATED [ChEBI:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01142 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33706 is_a: CHEBI:35987 relationship: is_conjugate_base_of CHEBI:57434 is_a: CHEBI:25095 [Term] id: CHEBI:15616 name: (3S,5S)-3,5-diaminohexanoic acid alt_id: CHEBI:10894 alt_id: CHEBI:220 alt_id: CHEBI:13065 alt_id: CHEBI:18574 def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration." [] synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5S)-3,5-diaminocaproic acid" RELATED [ChEBI:] synonym: "L-erythro-3,5-diaminohexanoic acid" RELATED [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01186 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33706 is_a: CHEBI:35987 relationship: is_conjugate_base_of CHEBI:57436 relationship: is_conjugate_acid_of CHEBI:21282 [Term] id: CHEBI:18383 name: 3-aminoalanine alt_id: CHEBI:19309 alt_id: CHEBI:11419 alt_id: CHEBI:876 def: "A diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group." [] synonym: "Dpr" RELATED [ChEBI:] synonym: "2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dap" RELATED [ChEBI:] synonym: "2,3-diaminopropanoic acid" RELATED [ChEBI:] synonym: "2,3-diaminopropionic acid" RELATED [ChEBI:] synonym: "2,3-diaminopropanoic acid" RELATED [UniProt:] synonym: "2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1782 "MetaCyc" xref: ChEMBL:695272 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06393 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:33704 is_a: CHEBI:35987 relationship: is_conjugate_acid_of CHEBI:49983 relationship: is_tautomer_of CHEBI:58468 is_a: CHEBI:33706 [Term] id: CHEBI:16303 name: 3-amino-L-alanine alt_id: CHEBI:6153 alt_id: CHEBI:21190 def: "The 3-amino derivative of L-alanine." [] synonym: "Dpr" RELATED [ChEBI:] synonym: "L-2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721400 "Reaxys Registry Number" xref: CiteXplore:22182933 "PubMed citation" xref: ChEMBL:267432 "ChEMBL COMPOUND" xref: ChemIDplus:4033-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03401 "KEGG COMPOUND" xref: KEGG COMPOUND:4033-39-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:13043 relationship: has_functional_parent CHEBI:16977 relationship: is_tautomer_of CHEBI:57721 is_a: CHEBI:18383 [Term] id: CHEBI:64307 name: 2,4-diaminobutyric acid def: "A diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups." [] synonym: "alpha,gamma-diaminobutanoic acid" RELATED [ChEBI:] synonym: "alpha,gamma-diaminobutyric acid" RELATED [ChemIDplus:] synonym: "Dbu" RELATED [ChEBI:] synonym: "2,4-diaminobutanoic acid" RELATED [ChemIDplus:] synonym: "C4H10N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:305-62-4 "CAS Registry Number" xref: ChEMBL:218335 "ChEMBL COMPOUND" xref: Reaxys:1721676 "Reaxys Registry Number" is_a: CHEBI:35987 is_a: CHEBI:33704 is_a: CHEBI:33707 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:48950 name: L-2,4-diaminobutyric acid alt_id: CHEBI:6154 alt_id: CHEBI:21192 def: "A 2,4-diaminobutyric acid that has S-configuration." [] synonym: "(S)-2,4-diaminobutanoic acid" RELATED [ChemIDplus:] synonym: "L-diaminobutyric acid" RELATED [ChemIDplus:] synonym: "L-Dbu" RELATED [ChEBI:] synonym: "Dbu" RELATED [ChEBI:] synonym: "alpha,gamma-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "L-2,4-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "L-2,4-Diaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2,4-diaminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,4-diaminobutanoic acid" RELATED [ChEBI:] synonym: "C4H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721678 "Reaxys Registry Number" xref: Beilstein:1721678 "Beilstein Registry Number" xref: ChEMBL:267431 "ChEMBL COMPOUND" xref: MetaCyc:CPD-470 "MetaCyc" xref: ChemIDplus:1758-80-1 "CAS Registry Number" xref: Gmelin:1041805 "Gmelin Registry Number" xref: KEGG COMPOUND:C03283 "KEGG COMPOUND" xref: KEGG COMPOUND:1758-80-1 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58761 is_a: CHEBI:64307 relationship: is_conjugate_acid_of CHEBI:16028 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:36164 name: amino dicarboxylic acid synonym: "amino dicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:33709 [Term] id: CHEBI:23673 name: 2,6-diaminopimelic acid def: "A seven-carbon dicarboxylic acid with amino aubstituents at C-2 and C-6." [] synonym: "Dpm" RELATED [ChEBI:] synonym: "Diaminopimelic acid" RELATED [ChemIDplus:] synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus:] synonym: "NC(CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1787719 "Beilstein Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: ChemIDplus:583-93-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:23671 [Term] id: CHEBI:16026 name: LL-2,6-diaminopimelic acid alt_id: CHEBI:21429 alt_id: CHEBI:6341 def: "A 2,6-diaminopimelic acid in which both chiral centres have S configuration." [] synonym: "(2S,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S-(R*,R*))-2,6-diaminoheptanedioic acid" RELATED [ChemIDplus:] synonym: "(S,S)-2,6-diaminopimelic acid" RELATED [ChEBI:] synonym: "L,L-2,6-diaminopimelic acid" RELATED [ChEBI:] synonym: "LL-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726901 "Reaxys Registry Number" xref: Beilstein:1726901 "Beilstein Registry Number" xref: ChemIDplus:14289-34-0 "CAS Registry Number" xref: KEGG COMPOUND:C00666 "KEGG COMPOUND" is_a: CHEBI:23673 relationship: is_conjugate_acid_of CHEBI:47031 relationship: is_tautomer_of CHEBI:57609 [Term] id: CHEBI:49004 name: N-acetyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:21876 alt_id: CHEBI:7410 def: "An amino dicarboxylic acid that has formula C9H16N2O5." [] synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVLWJXMCBZDRL-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04390 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16026 relationship: is_conjugate_acid_of CHEBI:58767 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:18317 [Term] id: CHEBI:17279 name: N-succinyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:21791 alt_id: CHEBI:12618 alt_id: CHEBI:7342 alt_id: CHEBI:12617 alt_id: CHEBI:21792 def: "A tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens." [] synonym: "(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "C11H18N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXUWZBUPATPBR-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16026 relationship: is_conjugate_acid_of CHEBI:58087 is_a: CHEBI:27093 [Term] id: CHEBI:16488 name: meso-2,6-diaminopimelic acid alt_id: CHEBI:25204 alt_id: CHEBI:10598 def: "The meso-isomer of 2,6-diaminopimelic acid." [] synonym: "(2R,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-diaminoheptanedioic acid" RELATED [ChEBI:] synonym: "meso-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8218693 "Beilstein Registry Number" xref: ChEMBL:103234 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23673 relationship: is_tautomer_of CHEBI:57791 relationship: is_conjugate_acid_of CHEBI:30308 [Term] id: CHEBI:20536 name: 5-adenylyl-2-aminoadipic acid relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36164 [Term] id: CHEBI:28095 name: 2-amino-3-oxoadipic acid alt_id: CHEBI:19449 alt_id: CHEBI:997 def: "A 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position." [] synonym: "2-amino-3-oxo-hexanedioic acid" RELATED [LIPID MAPS:] synonym: "2-amino-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-oxohexanedioic acid" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-oxoadipate" RELATED [KEGG COMPOUND:] synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXWZRYKURKEOSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01100036 "LIPID MAPS instance" xref: KEGG COMPOUND:C05520 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36164 is_a: CHEBI:36145 [Term] id: CHEBI:19448 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid def: "A muconic semialdehyde that has formula C7H7NO5." [] synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1950054 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:22958 is_a: CHEBI:36164 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:29044 is_a: CHEBI:38436 [Term] id: CHEBI:995 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid that has formula C7H7NO5." [] synonym: "2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-carboxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(C(O)=O)=C(\\C=C/C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04409 "KEGG COMPOUND" is_a: CHEBI:19448 relationship: is_conjugate_acid_of CHEBI:994 [Term] id: CHEBI:17475 name: aminomalonic acid alt_id: CHEBI:13770 alt_id: CHEBI:2656 alt_id: CHEBI:22513 alt_id: CHEBI:42453 def: "An amino dicarboxylic acid that has formula C3H5NO4." [] synonym: "aminopropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminomalonate" RELATED [KEGG COMPOUND:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JINBYESILADKFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00872 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:58158 [Term] id: CHEBI:37024 name: 2-aminoadipic acid alt_id: CHEBI:64698 def: "An alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine." [] synonym: "DL-2-Aminoadipic acid" RELATED [HMDB:] synonym: "DL-2-Aminohexanedioic acid" RELATED [HMDB:] synonym: "alpha-Aminoadipic acid" RELATED [HMDB:] synonym: "2-aminoadipic acid" EXACT [ChemIDplus:] synonym: "aminoadipic acid" RELATED [ChEBI:] synonym: "DL-alpha-Aminoadipic acid" RELATED [HMDB:] synonym: "DL-alpha-Aminoadipic acid" RELATED [HMDB:] synonym: "Aad" RELATED [ChEBI:] synonym: "2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminoadipic acid" RELATED [ChemIDplus:] synonym: "(+/-)-2-Aminoadipic acid" RELATED [HMDB:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724349 "Beilstein Registry Number" xref: ChemIDplus:542-32-5 "CAS Registry Number" xref: Wikipedia:Alpha-Aminoadipic_acid "Wikipedia" xref: HMDB:HMDB00510 "HMDB" xref: CiteXplore:6462455 "PubMed citation" xref: CiteXplore:31148 "PubMed citation" xref: Reaxys:1724349 "Reaxys Registry Number" xref: ChemIDplus:1773077 "Beilstein Registry Number" xref: ChEMBL:139221 "ChEMBL COMPOUND" is_a: CHEBI:36164 is_a: CHEBI:33704 relationship: has_role CHEBI:26619 [Term] id: CHEBI:37023 name: L-2-aminoadipic acid alt_id: CHEBI:21201 alt_id: CHEBI:6161 alt_id: CHEBI:46332 def: "The L-enantiomer of 2-aminoadipic acid." [] synonym: "(S)-2-aminohexanedioic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminoadipic acid" EXACT [KEGG COMPOUND:] synonym: "L-2-Aminohexanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Aminoadipic acid" RELATED [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1118-90-7 "CAS Registry Number" xref: Beilstein:1724348 "Beilstein Registry Number" xref: ChEMBL:244100 "ChEMBL COMPOUND" xref: KEGG COMPOUND:542-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00956 "KEGG COMPOUND" xref: PDBeChem:UN1 "PDBeChem" is_a: CHEBI:37024 relationship: is_enantiomer_of CHEBI:37025 relationship: is_conjugate_acid_of CHEBI:58672 relationship: has_functional_parent CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:17082 [Term] id: CHEBI:31887 name: N-acetyl-L-2-aminoadipic acid 6-phosphate def: "An aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position." [] synonym: "N-acetyl-6-oxo-6-(phosphonooxy)-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-aminoadipyl-delta-phosphate" RELATED [ChEBI:] synonym: "N2-Acetyl-L-aminoadipyl-delta-phosphate" RELATED [KEGG COMPOUND:] synonym: "N(2)-acetyl-alpha-aminoadipyl-delta-phosphate" RELATED [ChEBI:] synonym: "C8H14NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSQUJRWIOUMROC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12987 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37023 is_a: CHEBI:36951 relationship: is_conjugate_acid_of CHEBI:61510 [Term] id: CHEBI:37025 name: D-2-aminoadipic acid def: "A 2-aminoadipic acid that has formula C6H11NO4." [] synonym: "(2R)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724347 "Beilstein Registry Number" xref: ChemIDplus:7620-28-2 "CAS Registry Number" xref: ChEMBL:751756 "ChEMBL COMPOUND" is_a: CHEBI:37024 relationship: is_enantiomer_of CHEBI:37023 [Term] id: CHEBI:49259 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid def: "The (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid." [] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15602 relationship: is_conjugate_acid_of CHEBI:58799 is_a: CHEBI:36164 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:15337 name: beta-alanopine alt_id: CHEBI:10345 alt_id: CHEBI:12390 alt_id: CHEBI:22824 def: "An amino dicarboxylic acid that has formula C6H11NO4." [] synonym: "N-(2-carboxyethyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanopine" EXACT [KEGG COMPOUND:] synonym: "2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02207 "KEGG COMPOUND" xref: Beilstein:1773072 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:36164 [Term] id: CHEBI:50531 name: (R)-beta-alanopine def: "The N-(2-carboxyethyl) derivative of L-alanine." [] synonym: "N-(2-carboxyethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(D-1-carboxyethyl)-beta-alanine" RELATED [IUBMB:] synonym: "(2R)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15337 relationship: is_enantiomer_of CHEBI:50532 relationship: is_conjugate_acid_of CHEBI:58825 [Term] id: CHEBI:50532 name: (S)-beta-alanopine def: "A beta-alanopine that has formula C6H11NO4." [] synonym: "N-(2-carboxyethyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6775317 "Beilstein Registry Number" is_a: CHEBI:15337 relationship: is_enantiomer_of CHEBI:50531 [Term] id: CHEBI:857 name: 2,2'-iminodipropanoic acid def: "An amino dicarboxylic acid that has formula C6H11NO4." [] synonym: "Alanopine" RELATED [KEGG COMPOUND:] synonym: "2,2'-Iminodipropanoate" RELATED [KEGG COMPOUND:] synonym: "2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03210 "KEGG COMPOUND" xref: Beilstein:1725221 "Beilstein Registry Number" xref: Gmelin:406412 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:17560 relationship: is_conjugate_acid_of CHEBI:58934 is_a: CHEBI:36164 [Term] id: CHEBI:37027 name: (R,R)-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2R,2'R)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725224 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_enantiomer_of CHEBI:37029 [Term] id: CHEBI:37029 name: (S,S)-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2S,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "(2S,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725223 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_enantiomer_of CHEBI:37027 [Term] id: CHEBI:37028 name: meso-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2R,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "meso-N-(1-carboxyethyl)-alanine" RELATED [UniProt:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725222 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_conjugate_acid_of CHEBI:37031 [Term] id: CHEBI:32976 name: 2,3,4,5-tetrahydrodipicolinic acid def: "An amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions." [] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "THDPA" RELATED [ChemIDplus:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:391974 "Beilstein Registry Number" xref: Reaxys:391974 "Reaxys Registry Number" xref: ChemIDplus:2353-17-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:46837 relationship: is_conjugate_acid_of CHEBI:11408 is_a: CHEBI:36164 [Term] id: CHEBI:864 name: (S)-2,3,4,5-tetrahydrodipicolinic acid def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "C7H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03972 "KEGG COMPOUND" xref: Beilstein:8979116 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:16845 is_a: CHEBI:32976 [Term] id: CHEBI:32975 name: (R)-2,3,4,5-tetrahydrodipicolinic acid def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." [] synonym: "D-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8684703 "Beilstein Registry Number" is_a: CHEBI:32976 [Term] id: CHEBI:61702 name: dinoflagellate luciferin def: "A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer)." [] synonym: "(3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline" RELATED [IUPAC:] synonym: "(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:25078 is_a: CHEBI:36736 is_a: CHEBI:36145 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:61706 is_a: CHEBI:15705 relationship: is_conjugate_acid_of CHEBI:61796 [Term] id: CHEBI:61707 name: oxidized dinoflagellate luciferin def: "A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer)." [] synonym: "(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidised dinoflagellate luciferin" RELATED [ChEBI:] synonym: "(3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline" RELATED [IUPAC:] synonym: "C33H38N4O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKAAOSSVJEZNU-LHYWXDRZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36736 is_a: CHEBI:36145 is_a: CHEBI:36164 relationship: has_role CHEBI:25747 relationship: is_conjugate_acid_of CHEBI:61708 is_a: CHEBI:15705 [Term] id: CHEBI:24786 name: iminodiacetic acid def: "An amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group." [] synonym: "iminodiethanoic acid" RELATED [ChemIDplus:] synonym: "2,2'-iminodiacetic acid" RELATED [ChemIDplus:] synonym: "iminodiacetic acid" EXACT [ChemIDplus:] synonym: "N-(carboxymethyl)glycine" RELATED [ChemIDplus:] synonym: "bis(carboxymethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "IDA" RELATED [ChemIDplus:] synonym: "aminodiacetic acid" RELATED [ChemIDplus:] synonym: "iminobis(acetic acid)" RELATED [ChemIDplus:] synonym: "diglycine" RELATED [ChemIDplus:] synonym: "diglycocoll" RELATED [ChemIDplus:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:142-73-4 "CAS Registry Number" xref: CiteXplore:21567989 "PubMed citation" xref: CiteXplore:21488608 "PubMed citation" xref: Reaxys:878499 "Reaxys Registry Number" xref: CiteXplore:21212492 "PubMed citation" xref: CiteXplore:1735711 "PubMed citation" xref: CiteXplore:9023192 "PubMed citation" xref: CiteXplore:8892809 "PubMed citation" xref: ChEMBL:553477 "ChEMBL COMPOUND" xref: MetaCyc:CPD-10189 "MetaCyc" xref: UM-BBD:c0558 "UM-BBD compID" xref: ChemIDplus:142-73-4 "CAS Registry Number" is_a: CHEBI:24373 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:24785 relationship: has_role CHEBI:38161 [Term] id: CHEBI:63485 name: N-(phosphonomethyl)iminodiacetic acid def: "A tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent." [] synonym: "Phosphonomethyliminodiacetic acid" RELATED [ChemIDplus:] synonym: "N-(Carboxymethyl)-N-(phosphonomethyl)glycine" RELATED [ChemIDplus:] synonym: "2,2'-[(phosphonomethyl)imino]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=AZIHIQIVLANVKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101619076 "Patent" xref: Patent:EP0464017 "Patent" xref: CiteXplore:18962615 "PubMed citation" xref: Patent:WO9324611 "Patent" xref: CiteXplore:9057299 "PubMed citation" xref: ChemIDplus:5994-61-6 "CAS Registry Number" xref: Patent:WO9640698 "Patent" xref: Patent:CN101648969 "Patent" xref: Patent:CN101602779 "Patent" xref: CiteXplore:22043012 "PubMed citation" xref: Reaxys:1795744 "Reaxys Registry Number" xref: Patent:EP0439445 "Patent" is_a: CHEBI:24373 is_a: CHEBI:36164 is_a: CHEBI:26069 is_a: CHEBI:50996 [Term] id: CHEBI:64303 name: 3-aminoadipic acid def: "An amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group." [] synonym: "HO2CCH2CH2CH(NH2)CH2CO2H" RELATED [ChEBI:] synonym: "bAad" RELATED [ChEBI:] synonym: "beta-homoglutamic acid" RELATED [ChEBI:] synonym: "3-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoadipic acid" RELATED [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XABCFXXGZPWJQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1773194 "Reaxys Registry Number" is_a: CHEBI:33706 is_a: CHEBI:36164 is_a: CHEBI:33707 relationship: has_functional_parent CHEBI:30832 [Term] id: CHEBI:40935 name: (S)-3-aminoadipic acid def: "An optically active form of 3-aminoadipic acid having (S)-configuration." [] synonym: "bAad" RELATED [ChEBI:] synonym: "(3S)-3-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-aminoadipic acid" RELATED [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XABCFXXGZPWJQP-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:B3E "PDBeChem" xref: Reaxys:6288728 "Reaxys Registry Number" is_a: CHEBI:64303 [Term] id: CHEBI:64305 name: 2-aminopimelic acid def: "An amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group." [] synonym: "Apm" RELATED [ChEBI:] synonym: "2-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminopimelic acid" RELATED [ChemIDplus:] synonym: "C7H13NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JUQLUIFNNFIIKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1724722 "Reaxys Registry Number" xref: CiteXplore:2019472 "PubMed citation" xref: ChemIDplus:3721-85-5 "CAS Registry Number" xref: ChEMBL:279120 "ChEMBL COMPOUND" is_a: CHEBI:33704 is_a: CHEBI:36164 [Term] id: CHEBI:44387 name: L-2-aminopimelic acid def: "A 2-aminopimelic acid that has S-configuration." [] synonym: "(2S)-2-aminoheptanedioic acid" RELATED [PDBeChem:] synonym: "(2S)-2-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Apm" RELATED [ChEBI:] synonym: "2-AMINOPIMELIC ACID" RELATED [PDBeChem:] synonym: "Apm" RELATED [ChEBI:] synonym: "(S)-2-aminoheptanedioic acid" RELATED [ChEBI:] synonym: "L-alpha-aminopimelic acid" RELATED [ChEBI:] synonym: "C7H13NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUQLUIFNNFIIKC-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NPI "PDBeChem" xref: Reaxys:1724721 "Reaxys Registry Number" xref: CiteXplore:7171996 "PubMed citation" xref: CiteXplore:3079832 "PubMed citation" is_a: CHEBI:15705 is_a: CHEBI:64305 [Term] id: CHEBI:33705 name: substituted beta-amino acids alt_id: CHEBI:9302 alt_id: CHEBI:13690 relationship: has_functional_parent CHEBI:33706 is_a: CHEBI:33709 [Term] id: CHEBI:3213 name: bumetanide alt_id: CHEBI:239281 def: "4-Phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease." [] synonym: "bumetanida" RELATED INN [ChemIDplus:] synonym: "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bumetanide" RELATED INN [ChemIDplus:] synonym: "3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid" RELATED [ChemIDplus:] synonym: "bumetanidum" RELATED INN [ChemIDplus:] synonym: "3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid" RELATED [DrugBank:] synonym: "3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid" RELATED [ChEMBL:] synonym: "3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid" RELATED [ChEMBL:] synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00887 "DrugBank" xref: Patent:DE1964503 "Patent" xref: Patent:DE1964504 "Patent" xref: KEGG DRUG:D00247 "KEGG DRUG" xref: Patent:US3806534 "Patent" xref: KEGG DRUG:28395-03-1 "CAS Registry Number" xref: Wikipedia:Bumetanide "Wikipedia" xref: Beilstein:2185351 "Beilstein Registry Number" xref: ChemIDplus:28395-03-1 "CAS Registry Number" xref: ChEMBL:18374572 "PubMed citation" xref: ChEMBL:3989818 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:33709 relationship: has_role CHEBI:35498 is_a: CHEBI:22723 [Term] id: CHEBI:157175 name: enoxacin alt_id: CHEBI:4796 def: "A 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea." [] synonym: "enoxacinum" RELATED INN [ChemIDplus:] synonym: "enoxacin" RELATED INN [ChemIDplus:] synonym: "enoxacino" RELATED INN [ChemIDplus:] synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL:] synonym: "enoxacine" RELATED INN [ChemIDplus:] synonym: "ENOXACIN" EXACT [ChEMBL:] synonym: "1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "Enoxacin" EXACT [KEGG COMPOUND:] synonym: "C15H17FN4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Enoxacin "Wikipedia" xref: ChemIDplus:74011-58-8 "CAS Registry Number" xref: Patent:US4352803 "Patent" xref: ChEMBL:16644219 "PubMed citation" xref: Patent:US4359578 "Patent" xref: KEGG DRUG:D00310 "KEGG DRUG" xref: Beilstein:3628995 "Beilstein Registry Number" xref: DrugBank:DB00467 "DrugBank" xref: CiteXplore:8741236 "PubMed citation" xref: Patent:EP9425 "Patent" xref: KEGG COMPOUND:C06979 "KEGG COMPOUND" xref: KEGG COMPOUND:74011-58-8 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:25384 is_a: CHEBI:38101 is_a: CHEBI:33709 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:59517 [Term] id: CHEBI:116931 name: nipecotic acid def: "Piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group." [] synonym: "Piperidine-3-carboxylic acid" RELATED [ChEMBL:] synonym: "3-piperidinecarboxylic acid" RELATED [ChEBI:] synonym: "hexahydronicotinic acid" RELATED [ChEBI:] synonym: "piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLSEXAGTJCILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:498-95-3 "CAS Registry Number" xref: Beilstein:81096 "Beilstein Registry Number" xref: Gmelin:1782986 "Gmelin Registry Number" xref: Patent:US3159639 "Patent" is_a: CHEBI:26148 is_a: CHEBI:33709 [Term] id: CHEBI:221278 name: (R)-nipecotic acid def: "The (R)-enantiopmer of nipecotic acid." [] synonym: "(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:] synonym: "(-)-nipecotic acid" RELATED [ChEBI:] synonym: "(-)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(R)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(3R)-nipecotic acid" RELATED [ChEBI:] synonym: "(R)-(-)-nipecotic acid" RELATED [ChEBI:] synonym: "(3R)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(R)-(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:] synonym: "(R)-piperidine-3-carboxylic acid" RELATED [ChEMBL:] synonym: "(R)-(-)-3-piperidinecarboxylic acid" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLSEXAGTJCILF-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81097 "Beilstein Registry Number" is_a: CHEBI:116931 relationship: is_enantiomer_of CHEBI:222169 relationship: is_tautomer_of CHEBI:60120 [Term] id: CHEBI:222169 name: (S)-nipecotic acid def: "The (S)-enantiomer of nipecotic acid." [] synonym: "(+)-nipecotic acid" RELATED [ChEBI:] synonym: "(S)-(+)-3-piperidinecarboxylic acid" RELATED [ChEBI:] synonym: "(S)-(+)-nipecotic acid" RELATED [ChEBI:] synonym: "(+)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(3S)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(S)-hexahydronicotinic acid" RELATED [ChEBI:] synonym: "(3S)-piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Piperidine-3-carboxylic acid" RELATED [ChEMBL:] synonym: "(3S)-nipecotic acid" RELATED [ChEBI:] synonym: "(3S)-(+)-piperidine-3-carboxylic acid" RELATED [ChEBI:] synonym: "(+)-piperidine-3-carboxylic acid" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLSEXAGTJCILF-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81098 "Beilstein Registry Number" is_a: CHEBI:116931 relationship: is_enantiomer_of CHEBI:221278 [Term] id: CHEBI:60892 name: polyamino carboxylic acid is_a: CHEBI:33709 [Term] id: CHEBI:60888 name: BAPTA def: "A polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene." [] synonym: "Bapeta" RELATED [ChemIDplus:] synonym: "1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:] synonym: "C22H24N2O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=FTEDXVNDVHYDQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1114752 "ChEMBL COMPOUND" xref: Reaxys:5192406 "Reaxys Registry Number" xref: ChemIDplus:85233-19-8 "CAS Registry Number" is_a: CHEBI:60892 is_a: CHEBI:35742 relationship: has_role CHEBI:38161 [Term] id: CHEBI:60889 name: 5,5'-dimethyl-BAPTA def: "A polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'." [] synonym: "5,5'-Dimethyl-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetate" RELATED [ChemIDplus:] synonym: "5,5'-Dimethyl-bapta" EXACT [ChemIDplus:] synonym: "Maptam" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-methyl-2,1-phenylene)nitrilo]}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2-Bapta" RELATED [ChemIDplus:] synonym: "N,N'-(1,2-ethanediylbis(oxy(4-methyl-2,1-phenylene)))bis(N-(carboxymethyl))glycine" RELATED [ChemIDplus:] synonym: "Bis(2-amino-5-methylphenoxy)ethane-N,N,N',N'-tetraacetate" RELATED [ChemIDplus:] synonym: "Dimethyl bis-(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:] synonym: "C24H28N2O10" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=BOMWLYNXTGNSSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91416-19-2 "CAS Registry Number" is_a: CHEBI:60892 relationship: has_functional_parent CHEBI:60888 relationship: has_role CHEBI:38161 [Term] id: CHEBI:60890 name: 5,5'-dibromo-BAPTA def: "A polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'." [] synonym: "N,N'-(1,2-ethanediylbis(oxy(4-bromo-2,1-phenylene)))bis(N-(carboxymethyl))glycine" RELATED [ChemIDplus:] synonym: "(1,2-Bis(2-bis)(carboxymethyl)amino-5-bromophenoxy)ethane" RELATED [ChemIDplus:] synonym: "Br2-BAPTA" RELATED [ChEBI:] synonym: "2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-bromo-2,1-phenylene)nitrilo]}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Bis(2-bis(2-amino-5-bromophenoxy)ethane)-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:] synonym: "Dibromo-bapta" RELATED [ChemIDplus:] synonym: "5,5'-Dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:] synonym: "C22H22Br2N2O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCTRRYZOCJDOTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10221954 "Reaxys Registry Number" xref: ChemIDplus:111248-72-7 "CAS Registry Number" is_a: CHEBI:60892 relationship: has_functional_parent CHEBI:60888 relationship: has_role CHEBI:38161 [Term] id: CHEBI:61149 name: 2,3-dihydro-3-oxoanthranilic acid def: "An oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid." [] synonym: "6-amino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "NC1C(=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNGLBZLLWEIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25754 is_a: CHEBI:33709 relationship: is_tautomer_of CHEBI:15793 relationship: is_conjugate_acid_of CHEBI:61150 [Term] id: CHEBI:26834 name: sulfur-containing amino acid synonym: "sulfur-containing amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:63470 [Term] id: CHEBI:15356 name: cysteine alt_id: CHEBI:14061 alt_id: CHEBI:4050 alt_id: CHEBI:23508 def: "Propanoic acid with an amino group at position 2 and a sulfanyl group at position 3." [] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteine" EXACT [ChEBI:] synonym: "Cys" RELATED [ChEBI:] synonym: "Zystein" RELATED [ChEBI:] synonym: "cisteina" RELATED [ChEBI:] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "Cystein" RELATED [ChEBI:] synonym: "C" RELATED [ChEBI:] synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "Hcys" RELATED [IUPAC:] synonym: "Cysteine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Wikipedia:Cysteine "Wikipedia" xref: Gmelin:2933 "Gmelin Registry Number" xref: Reaxys:1721406 "Reaxys Registry Number" xref: PDBeChem:CYS "PDBeChem" xref: DrugBank:DB00151 "DrugBank" xref: MetaCyc:CYS "MetaCyc" xref: HMDB:HMDB00574 "HMDB" xref: NIST Chemistry WebBook:3374-22-9 "CAS Registry Number" xref: Beilstein:1721406 "Beilstein Registry Number" xref: ChemIDplus:3374-22-9 "CAS Registry Number" xref: ChEMBL:184643 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00736 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32456 relationship: is_conjugate_base_of CHEBI:32458 is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:35237 relationship: has_part CHEBI:50326 relationship: has_role CHEBI:26619 is_a: CHEBI:26834 [Term] id: CHEBI:23509 name: cysteine derivative def: "A modified cysteine having either D- or L-configuration." [] synonym: "cysteine derivative" EXACT [ChEBI:] is_a: CHEBI:25359 relationship: has_functional_parent CHEBI:15356 [Term] id: CHEBI:17736 name: S-(4-bromophenyl)-L-cysteine alt_id: CHEBI:12734 alt_id: CHEBI:8933 alt_id: CHEBI:22015 def: "A bromoamino acid that has formula C9H10BrNO2S." [] synonym: "(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-bromophenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-Bromophenyl)-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C9H10BrNO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSc1ccc(Br)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JULKRQGCYVMHSB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3204780 "Beilstein Registry Number" xref: KEGG COMPOUND:C03900 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58257 is_a: CHEBI:22930 is_a: CHEBI:23509 [Term] id: CHEBI:19938 name: 3-(S-L-cysteinyl)-L-aspartic acid is_a: CHEBI:23509 [Term] id: CHEBI:20252 name: 4'-(S-L-cysteinyl)-L-tryptophyl quinone is_a: CHEBI:23509 is_a: CHEBI:21410 [Term] id: CHEBI:22198 name: acetylcysteine is_a: CHEBI:23509 is_a: CHEBI:22195 [Term] id: CHEBI:28939 name: N-acetyl-L-cysteine alt_id: CHEBI:2418 alt_id: CHEBI:21548 alt_id: CHEBI:45481 def: "The N-acetylated derivative of natural amino acid L-cysteine." [] synonym: "L-alpha-acetamido-beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "N-acetylcysteine" RELATED [ChemIDplus:] synonym: "acetilcisteina" RELATED INN [ChemIDplus:] synonym: "acetylcysteinum" RELATED INN [ChemIDplus:] synonym: "L-acetylcysteine" RELATED [ChemIDplus:] synonym: "N-acetyl-L-(+)-cysteine" RELATED [NIST Chemistry WebBook:] synonym: "(R)-mercapturic acid" RELATED [ChemIDplus:] synonym: "mercapturic acid" RELATED [ChemIDplus:] synonym: "N-acetyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylcysteine" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-acetylamino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-acetylamino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "N-ACETYL-L-CYSTEINE" EXACT [PDBeChem:] synonym: "C5H9NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724426 "Beilstein Registry Number" xref: Gmelin:142554 "Gmelin Registry Number" xref: Wikipedia:Acetylcysteine "Wikipedia" xref: ChEMBL:120881 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:616-91-1 "CAS Registry Number" xref: ChemIDplus:616-91-1 "CAS Registry Number" xref: KEGG DRUG:D00221 "KEGG DRUG" xref: CiteXplore:10651166 "PubMed citation" xref: KEGG COMPOUND:C06809 "KEGG COMPOUND" xref: KEGG COMPOUND:616-91-1 "CAS Registry Number" xref: PDBeChem:SC2 "PDBeChem" relationship: has_role CHEBI:35441 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:36044 is_a: CHEBI:22198 is_a: CHEBI:21545 [Term] id: CHEBI:47911 name: S-substituted N-acetyl-L-cysteine alt_id: CHEBI:13793 alt_id: CHEBI:8970 synonym: "S-substituted N-acetyl-L-cysteines" RELATED [ChEBI:] synonym: "S-Substituted N-acetyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C5H8NO3SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05727 "KEGG COMPOUND" is_a: CHEBI:26834 relationship: is_conjugate_acid_of CHEBI:58718 relationship: has_functional_parent CHEBI:28939 [Term] id: CHEBI:59632 name: N-acetyl-S-phenacyl-L-cysteine def: "The S-phenacyl derivative of N-acetyl-L-cysteine." [] synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropionic acid" RELATED [ChEBI:] synonym: "N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "C13H15NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXIYVFOFVBRGY-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" xref: Beilstein:6583750 "Beilstein Registry Number" is_a: CHEBI:47911 is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:27632 [Term] id: CHEBI:59634 name: N-acetyl-S-(N-ethylsuccinimido)-L-cysteine def: "An S-substituted N-acetyl-L-cysteine arising from formal addition of the side-chain sulfur atom to N-ethylmaleimide." [] synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "N-acetyl-S-(N-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" RELATED [ChEBI:] synonym: "C11H16N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQYLFDVNJHIBW-JAMMHHFISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6584253 "Beilstein Registry Number" xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:47911 is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:44348 [Term] id: CHEBI:45563 name: S-acetyl-L-cysteine alt_id: CHEBI:22028 alt_id: CHEBI:45562 is_a: CHEBI:22198 [Term] id: CHEBI:27532 name: cysteine thioether alt_id: CHEBI:4051 alt_id: CHEBI:23510 def: "Any cysteine derivative obtained by conversion of the thiol group into a sulfide." [] synonym: "cysteine thioethers" RELATED [ChEBI:] is_a: CHEBI:23509 is_a: CHEBI:16385 [Term] id: CHEBI:39390 name: felinine def: "A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat." [] synonym: "S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-felinine" RELATED [ChEBI:] synonym: "S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid" RELATED [IUPAC:] synonym: "C8H17NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(CCO)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFERABFGYYJODC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:471-09-0 "CAS Registry Number" xref: Beilstein:2250979 "Beilstein Registry Number" xref: Reaxys:2250979 "Reaxys Registry Number" xref: CiteXplore:8590373 "PubMed citation" xref: CiteXplore:13093671 "PubMed citation" xref: CiteXplore:9811369 "PubMed citation" relationship: has_functional_parent CHEBI:17561 relationship: has_role CHEBI:26013 is_a: CHEBI:15705 is_a: CHEBI:27532 [Term] id: CHEBI:23512 name: cysteinyl-amino acid is_a: CHEBI:23509 [Term] id: CHEBI:19839 name: 3'-(S-L-cysteinyl)-L-tyrosine is_a: CHEBI:23512 [Term] id: CHEBI:20293 name: 4-(S-L-cysteinyl)-L-glutamic acid is_a: CHEBI:23512 [Term] id: CHEBI:17376 name: cystine alt_id: CHEBI:4052 alt_id: CHEBI:14062 alt_id: CHEBI:23513 def: "A sulfur-containing amino acid that has formula C6H12N2O4S2." [] synonym: "Zystin" RELATED [ChEBI:] synonym: "cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "cistina" RELATED [ChEBI:] synonym: "3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cystin" RELATED [ChEBI:] synonym: "3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "Cystine" EXACT [KEGG COMPOUND:] synonym: "alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "Dicysteine" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CSSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:923-32-0 "CAS Registry Number" xref: ChEMBL:387269 "ChEMBL COMPOUND" xref: Beilstein:1728091 "Beilstein Registry Number" xref: Gmelin:83347 "Gmelin Registry Number" xref: KEGG COMPOUND:C01420 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_tautomer_of CHEBI:35492 is_a: CHEBI:26834 is_a: CHEBI:23509 [Term] id: CHEBI:16283 name: L-cystine alt_id: CHEBI:6209 alt_id: CHEBI:21278 alt_id: CHEBI:13097 def: "A cystine that has formula C6H12N2O4S2." [] synonym: "E921" RELATED [ChEBI:] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized L-cysteine" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dithiodialanine" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-amino-beta-carboxyethyl) disulfide" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-Dithiobis-L-alanine" RELATED [ChemIDplus:] synonym: "beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)" RELATED [ChemIDplus:] synonym: "L-Cystine" EXACT [KEGG COMPOUND:] synonym: "L-Dicysteine" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "(R,R)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:56-89-3 "CAS Registry Number" xref: ChemIDplus:56-89-3 "CAS Registry Number" xref: ChEMBL:697971 "ChEMBL COMPOUND" xref: Beilstein:1728094 "Beilstein Registry Number" xref: KEGG COMPOUND:56-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C00491 "KEGG COMPOUND" xref: Gmelin:397179 "Gmelin Registry Number" is_a: CHEBI:17376 relationship: is_tautomer_of CHEBI:35491 relationship: is_enantiomer_of CHEBI:35494 relationship: is_conjugate_acid_of CHEBI:63163 relationship: has_role CHEBI:64577 [Term] id: CHEBI:50057 name: L-cystyl group synonym: "L-cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_enantiomer_of CHEBI:50049 is_a: CHEBI:23514 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:50066 name: L-cystinyl group synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]dithio}propanoyl" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50050 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:35494 name: D-cystine def: "A cystine that has formula C6H12N2O4S2." [] synonym: "D-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "cystine D-form" RELATED [ChemIDplus:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728093 "Beilstein Registry Number" xref: ChemIDplus:349-46-2 "CAS Registry Number" is_a: CHEBI:17376 relationship: is_enantiomer_of CHEBI:16283 [Term] id: CHEBI:50049 name: D-cystyl group synonym: "D-cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23514 relationship: is_enantiomer_of CHEBI:50057 relationship: is_substituent_group_from CHEBI:35494 [Term] id: CHEBI:50050 name: cystinyl group synonym: "2-amino-3-[(2-amino-2-carboxyethyl)dithio]propanoyl" RELATED [ChEBI:] synonym: "2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17376 is_a: CHEBI:22487 [Term] id: CHEBI:23514 name: cystyl group synonym: "cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:17376 [Term] id: CHEBI:21265 name: L-cysteine methyl disulfide is_a: CHEBI:23509 [Term] id: CHEBI:21266 name: L-cysteine methyl ester is_a: CHEBI:23509 [Term] id: CHEBI:21267 name: L-cysteine oxazolecarboxylic acid is_a: CHEBI:23509 [Term] id: CHEBI:21268 name: L-cysteine oxazolinecarboxylic acid is_a: CHEBI:23509 is_a: CHEBI:38328 [Term] id: CHEBI:21272 name: L-cysteine thiazolecarboxylic acid is_a: CHEBI:23509 is_a: CHEBI:48652 [Term] id: CHEBI:18416 name: N-[(R)-pantothenoyl]-L-cysteine alt_id: CHEBI:21462 alt_id: CHEBI:12439 alt_id: CHEBI:7081 alt_id: CHEBI:21463 def: "A cysteine derivative that has formula C12H22N2O6S." [] synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((R)-Pantothenoyl)-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "D-Pantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "C12H22N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04079 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58480 is_a: CHEBI:23509 [Term] id: CHEBI:15769 name: N-[(R)-4-phosphopantothenoyl]-L-cysteine alt_id: CHEBI:21461 alt_id: CHEBI:10987 alt_id: CHEBI:12438 alt_id: CHEBI:328 def: "The N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine." [] synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((R)-4'-phosphopantothenoyl)-L-cysteine" RELATED [ChEBI:] synonym: "N-[(R)-4'-Phosphopantothenoyl]-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "(R)-4'-Phosphopantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "C12H23N2O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04352 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:59458 is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:18416 [Term] id: CHEBI:21478 name: N-(L-isoaspartyl)-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:21784 name: N-pyruvic acid 2-iminyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:25840 name: palmitoyl-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:25838 [Term] id: CHEBI:21780 name: N-palmitoyl-L-cysteine is_a: CHEBI:25840 is_a: CHEBI:21779 [Term] id: CHEBI:22065 name: S-palmitoyl-L-cysteine alt_id: CHEBI:44727 is_a: CHEBI:25840 is_a: CHEBI:22064 [Term] id: CHEBI:25917 name: peptidyl-cysteine is_a: CHEBI:23509 is_a: CHEBI:25914 [Term] id: CHEBI:22009 name: S-(2-aminovinyl)-3-methyl-D-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22010 name: S-(2-aminovinyl)-D-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22018 name: S-(6-FMN)-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22019 name: S-(8alpha-FAD)-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:18614 [Term] id: CHEBI:22020 name: S-(ADP-ribosyl)-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:22026 name: S-4-hydroxycinnamyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:16163 name: S-carboxymethyl-L-cysteine alt_id: CHEBI:12745 alt_id: CHEBI:22040 alt_id: CHEBI:8954 def: "The S-carboxymethyl derivative of L-cysteine." [] synonym: "L-3-((carboxymethyl)thio)alanine" RELATED [ChemIDplus:] synonym: "carbocysteine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(carboxymethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-(carboxymethyl)cysteine" RELATED [ChemIDplus:] synonym: "(L)-2-Amino-3-(carboxymethylthio)propionic acid" RELATED [ChemIDplus:] synonym: "S-(carboxymethyl)-(R)-cysteine" RELATED [ChemIDplus:] synonym: "S-Carboxymethyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "L-Carbocisteine" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:497731 "ChEMBL COMPOUND" xref: ChemIDplus:1725012 "Beilstein Registry Number" xref: Gmelin:1043764 "Gmelin Registry Number" xref: ChemIDplus:638-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C03727 "KEGG COMPOUND" xref: KEGG COMPOUND:638-23-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57662 is_a: CHEBI:23509 [Term] id: CHEBI:22041 name: S-diacylglycerol-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22042 name: S-diphytanylglycerol diether-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22046 name: S-geranylgeranyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22061 name: S-myristoyl-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:22060 [Term] id: CHEBI:22067 name: S-phycocyanobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:48863 [Term] id: CHEBI:22068 name: S-phycoerythrobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:36741 [Term] id: CHEBI:22069 name: S-phytochromobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:26116 [Term] id: CHEBI:22025 name: S-2-chloroethylcysteine relationship: has_role CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:23509 [Term] id: CHEBI:40173 name: 2-amino-3-(cystein-S-yl)isoxazolidin-5-ylacetic acid is_a: CHEBI:38329 is_a: CHEBI:24373 is_a: CHEBI:23509 [Term] id: CHEBI:28700 name: 20-hydroxy-leukotriene E4 alt_id: CHEBI:1291 alt_id: CHEBI:11660 alt_id: CHEBI:19798 def: "A cysteine derivative that has formula C23H37NO6S." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "20-OH-Leukotriene E4" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxy-leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "20-OH-LTE4" RELATED [KEGG COMPOUND:] synonym: "20-hydroxy-leukotriene E4" EXACT [ChEBI:] synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:] synonym: "C23H37NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRMBXPQAMDCMG-CMJQBAFXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020025 "LIPID MAPS instance" xref: KEGG COMPOUND:111844-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C03577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15650 relationship: is_conjugate_acid_of CHEBI:58584 is_a: CHEBI:23509 [Term] id: CHEBI:497734 name: L-thialysine alt_id: CHEBI:45515 def: "The S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects." [] synonym: "Thiosine" RELATED [ChemIDplus:] synonym: "S-2-Aminoethyl cysteine" RELATED [ChemIDplus:] synonym: "Aminoethylcysteine" RELATED [ChemIDplus:] synonym: "S-beta-Aminoethyl cysteine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid" RELATED [PDB:] synonym: "gamma-Thia-lys" RELATED [ChemIDplus:] synonym: "S-(2-aminoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-amino-3-(2-aminoethylthio)propanoic acid" RELATED [ChEMBL:] synonym: "gamma-Thialysine" RELATED [ChemIDplus:] synonym: "C5H12N2O2S" RELATED FORMULA [ChEBI:] synonym: "NCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHSJKUNUIHUPDF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17524640 "PubMed citation" xref: Gmelin:1006349 "Gmelin Registry Number" xref: Beilstein:1705488 "Beilstein Registry Number" xref: ChemIDplus:2936-69-8 "CAS Registry Number" is_a: CHEBI:23509 is_a: CHEBI:15705 relationship: has_role CHEBI:48001 [Term] id: CHEBI:60941 name: prenylcysteine def: "A derivative of the amino acid cysteine formed by the covalent addition of a prenyl residue." [] synonym: "prenylcysteines" RELATED [ChEBI:] synonym: "3-methyl-2-buten-1-yl-cysteine" RELATED [SUBMITTER:] is_a: CHEBI:23509 [Term] id: CHEBI:47914 name: S-prenyl-L-cysteine alt_id: CHEBI:13675 alt_id: CHEBI:8396 alt_id: CHEBI:26251 def: "A prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine." [] synonym: "2-Amino-3-prenylthiopropionic acid" RELATED [ChemIDplus:] synonym: "2-Amino-3-prenylmercaptopropionic acid" RELATED [ChemIDplus:] synonym: "S-dimethylallyl-L-cysteine" RELATED [ChEBI:] synonym: "prenisteinum" RELATED INN [ChemIDplus:] synonym: "S-(3-Methyl-2-butenyl-L-cysteine)" RELATED [ChemIDplus:] synonym: "3-((3-Methyl-2-butenyl)thio)-L-alanine" RELATED [ChemIDplus:] synonym: "prenisteine" RELATED INN [ChemIDplus:] synonym: "prenisteina" RELATED INN [ChemIDplus:] synonym: "S-(3-methylbut-2-en-1-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Prenyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHWZNASVJIOEM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4307045 "Reaxys Registry Number" xref: ChemIDplus:5287-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C06751 "KEGG COMPOUND" is_a: CHEBI:60941 is_a: CHEBI:47913 [Term] id: CHEBI:61842 name: 2,3-dipalmitoyl-S-glycerylcysteine def: "A cysteine derivative that is L-cysteine in which the hydrogen of the thiol group is substrituted by a 2,3-bis(palmitoyloxy)propyl group." [] synonym: "2,3-dipalmitoyl-S-glyceryl cysteine" RELATED [ChEBI:] synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pam2Cys" RELATED [ChEBI:] synonym: "2,3-dipalmitoyl-S-glyceryl-L-cysteine" RELATED [ChEBI:] synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteine" RELATED [ChEBI:] synonym: "S-[2,3-bis(palmitoyloxy)propyl]cysteine" RELATED [ChEBI:] synonym: "2,3-dihexadecanoyl-S-glyceryl-L-cysteine" RELATED [ChEBI:] synonym: "2,3-dihexadecanoyl-S-glyceryl cysteine" RELATED [ChEBI:] synonym: "C38H73NO6S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)44-31-34(32-46-33-35(39)38(42)43)45-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)/t34?,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPAQRWMRKQCLSD-HTIIIDOHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17675478 "PubMed citation" xref: CiteXplore:20091415 "PubMed citation" is_a: CHEBI:16385 is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:15756 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:41630 name: S-oxy-L-cysteine def: "A cysteine derivative consiting of L-cysteine carrying an S-oxy-substituent." [] synonym: "S-oxo-L-cysteine" RELATED [ChEBI:] synonym: "3-(oxidosulfanyl)-L-alanine" RELATED [ChEBI:] synonym: "L-cysteine S-oxide" RELATED [ChEBI:] synonym: "cysteine sulphoxide" RELATED [ChEBI:] synonym: "S-oxocysteine" RELATED [ChEBI:] synonym: "L-cysteine sulphoxide" RELATED [ChEBI:] synonym: "L-cysteine sulfoxide" RELATED [ChEBI:] synonym: "cysteine S-oxide" RELATED [ChEBI:] synonym: "S-oxycysteine" RELATED [ChEBI:] synonym: "cysteine sulfoxide" RELATED [ChEBI:] synonym: "3-(oxido-lambda(4)-sulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]S(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLMCOCHAVMHLD-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6767124 "Reaxys Registry Number" is_a: CHEBI:23509 relationship: is_tautomer_of CHEBI:41710 [Term] id: CHEBI:41721 name: L-cysteine-S-dioxide def: "A cysteine derivative consiting of L-cysteine carrying two S-oxy-substituents." [] synonym: "cysteine-S,S-dioxide" RELATED [ChEBI:] synonym: "cysteine-S-dioxide" RELATED [ChEBI:] synonym: "2-amino-3-sulfino-propionic acid" RELATED [ChEBI:] synonym: "L-cysteine-S,S-dioxide" RELATED [ChEBI:] synonym: "3-(dioxido-lambda(6)-sulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO4S" RELATED FORMULA [ChEBI:] synonym: "[H]S(=O)(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CSW "PDBeChem" xref: ChEMBL:794309 "ChEMBL COMPOUND" xref: Reaxys:1706746 "Reaxys Registry Number" is_a: CHEBI:23509 relationship: is_tautomer_of CHEBI:16345 [Term] id: CHEBI:41710 name: S-hydroxy-L-cysteine alt_id: CHEBI:41621 alt_id: CHEBI:21270 alt_id: CHEBI:41708 alt_id: CHEBI:41644 def: "A cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent." [] synonym: "S-hydroxy-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cysteinsulfensaeure" RELATED [ChEBI:] synonym: "S-hydroxycysteine" RELATED [DrugBank:] synonym: "L-2-amino-3-sulfeno-propionic acid" RELATED [ChEBI:] synonym: "Cys(OH)" RELATED [ChEBI:] synonym: "Cys-sulfenic acid" RELATED [ChemIDplus:] synonym: "Cysteinesulfenic acid" RELATED [ChemIDplus:] synonym: "2-amino-3-hydroxysulfanylpropionic acid" RELATED [ChEBI:] synonym: "L-cysteinesulfenic acid" RELATED [ChEBI:] synonym: "C3H7NO3S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXIRVRPOOYSARH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01915 "DrugBank" xref: Reaxys:1703433 "Reaxys Registry Number" xref: PDBeChem:CSO "PDBeChem" xref: ChemIDplus:5722-80-5 "CAS Registry Number" xref: RESID:AA0205 "RESID" is_a: CHEBI:23509 relationship: is_tautomer_of CHEBI:41630 [Term] id: CHEBI:22024 name: S-12-hydroxyfarnesyl-L-cysteine def: "A cysteine derivative that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position." [] synonym: "(R,E,E,Z)-2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylsulfanyl)propanoic acid" RELATED [RESID:] synonym: "S-(2E,6E,10Z)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "S-(E,E,Z)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylthio)propanoic acid" RELATED [RESID:] synonym: "S-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31NO3S" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFUAGAALIMPCLW-IJXSMPQSSA-N" RELATED InChIKey [ChEBI:] xref: RESID:AA0103 "RESID" relationship: has_functional_parent CHEBI:22043 is_a: CHEBI:23509 [Term] id: CHEBI:22043 name: S-farnesyl-L-cysteine def: "An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as farnesyl." [] synonym: "S-farnesyl-L-cysteines" RELATED [ChEBI:] is_a: CHEBI:13796 is_a: CHEBI:23509 [Term] id: CHEBI:62197 name: S-(2E,6E)-farnesyl-L-cysteine def: "An S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration." [] synonym: "S-(2-trans,6-trans)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "S-(trans,trans)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "trans-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-farnesylcysteine" RELATED [ChemIDplus:] synonym: "2-trans-6-trans-farnesylcysteine" RELATED [MetaCyc:] synonym: "trans,trans-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "S-trans,trans-farnesylcysteine" RELATED [MetaCyc:] synonym: "S-all-trans-farnesylcysteine" RELATED [MetaCyc:] synonym: "(2E,6E)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "(E,E)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "S-(E,E)-farnesyl-L-cysteine" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoic acid" RELATED [ChEBI:] synonym: "C18H31NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17425716 "PubMed citation" xref: Reaxys:2656458 "Reaxys Registry Number" xref: ChemIDplus:68000-92-0 "CAS Registry Number" xref: MetaCyc:CPD-12581 "MetaCyc" is_a: CHEBI:22043 relationship: is_tautomer_of CHEBI:62141 [Term] id: CHEBI:26102 name: phycourobilin-bis-L-cysteine relationship: has_functional_parent CHEBI:45097 is_a: CHEBI:25046 is_a: CHEBI:23509 [Term] id: CHEBI:22050 name: S-glycyl-L-cysteine def: "An N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine." [] synonym: "(R)-2-amino-3-(aminoacetyl)thiopropanoic acid" RELATED [ChEBI:] synonym: "glycine cysteine thioester" RELATED [ChEBI:] synonym: "S-(aminoacetyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMPKHEXZYFWEEW-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24373 is_a: CHEBI:21644 is_a: CHEBI:23509 [Term] id: CHEBI:64855 name: N-carbamoyl-L-cysteine def: "A cysteine derivative that is the N-carbamoyl derivative of L-cysteine." [] synonym: "N-(Aminocarbonyl)cysteine" RELATED [ChEBI:] synonym: "L-Cysteine-N-carbamide" RELATED [ChemIDplus:] synonym: "N-carbamoyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-NCC" RELATED [ChEBI:] synonym: "(2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APFSAMXTZRYBKF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24583-23-1 "CAS Registry Number" xref: Reaxys:13349895 "Reaxys Registry Number" xref: Patent:US5696164 "Patent" xref: CiteXplore:22350333 "PubMed citation" xref: Patent:US4272517 "Patent" is_a: CHEBI:23509 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:64857 relationship: is_conjugate_acid_of CHEBI:64772 [Term] id: CHEBI:23511 name: cysteinyl group synonym: "2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinyl" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:15356 [Term] id: CHEBI:32452 name: D-cysteinyl group synonym: "D-cysteinyl" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Cys-" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:23511 relationship: is_enantiomer_of CHEBI:32447 relationship: is_substituent_group_from CHEBI:16375 [Term] id: CHEBI:32459 name: cysteino group synonym: "(1-carboxy-2-mercaptoethyl)amino" RELATED [ChEBI:] synonym: "cysteino" RELATED [JCBN:] synonym: "(1-carboxy-2-sulfanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 is_a: CHEBI:24433 [Term] id: CHEBI:32453 name: D-cysteino group synonym: "[(1S)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "D-cysteino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Cys" RELATED [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32459 relationship: is_enantiomer_of CHEBI:32448 [Term] id: CHEBI:32795 name: cystein-S-yl group synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cystein-S-yl" RELATED [JCBN:] synonym: "(2-amino-2-carboxyethyl)thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 is_a: CHEBI:24433 [Term] id: CHEBI:32794 name: D-cystein-S-yl group synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2S)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "D-cystein-S-yl" RELATED [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32795 relationship: is_enantiomer_of CHEBI:32793 relationship: is_substituent_group_from CHEBI:16375 [Term] id: CHEBI:32793 name: L-cystein-S-yl group synonym: "L-cystein-S-yl" RELATED [JCBN:] synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32795 relationship: is_enantiomer_of CHEBI:32794 relationship: is_substituent_group_from CHEBI:17561 [Term] id: CHEBI:64988 name: Cys(IAN) synonym: "NC(CSC(C#N)c1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBDZHNCVGUXMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 relationship: has_role CHEBI:26619 is_a: CHEBI:24828 is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:17566 relationship: has_functional_parent CHEBI:15356 [Term] id: CHEBI:64978 name: gammaGluCys(IAN)Glu synonym: "NC(CCC(=O)NC(CSC(C#N)c1c[nH]c2ccccc12)C(=O)NC(CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=VIFUUCKOHMULOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64987 relationship: has_role CHEBI:26619 is_a: CHEBI:24828 is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:18237 relationship: has_functional_parent CHEBI:15356 relationship: has_functional_parent CHEBI:17566 relationship: is_conjugate_acid_of CHEBI:64979 [Term] id: CHEBI:16375 name: D-cysteine alt_id: CHEBI:12919 alt_id: CHEBI:4111 alt_id: CHEBI:20921 alt_id: CHEBI:41887 def: "An optically active form of cysteine having D-configuration." [] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "D-Zystein" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "D-Cystein" RELATED [ChEBI:] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Cysteine" EXACT [KEGG COMPOUND:] synonym: "D-CYSTEINE" EXACT [PDBeChem:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:386857 "ChEMBL COMPOUND" xref: Gmelin:363236 "Gmelin Registry Number" xref: Beilstein:1721407 "Beilstein Registry Number" xref: CiteXplore:13761469 "PubMed citation" xref: ChemIDplus:921-01-7 "CAS Registry Number" xref: Reaxys:1721407 "Reaxys Registry Number" xref: KEGG COMPOUND:C00793 "KEGG COMPOUND" xref: KEGG COMPOUND:921-01-7 "CAS Registry Number" xref: PDBeChem:DCY "PDBeChem" relationship: is_enantiomer_of CHEBI:17561 relationship: is_conjugate_acid_of CHEBI:32449 relationship: is_conjugate_base_of CHEBI:32451 relationship: is_tautomer_of CHEBI:35236 is_a: CHEBI:15356 is_a: CHEBI:16733 [Term] id: CHEBI:17561 name: L-cysteine alt_id: CHEBI:6207 alt_id: CHEBI:41781 alt_id: CHEBI:41700 alt_id: CHEBI:21261 alt_id: CHEBI:41227 alt_id: CHEBI:41811 alt_id: CHEBI:13095 alt_id: CHEBI:41768 def: "An optically active form of cysteine having L-configuration." [] synonym: "L-Cystein" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "E920" RELATED [ChEBI:] synonym: "L-Zystein" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "FREE CYSTEINE" RELATED [PDBeChem:] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cysteine" EXACT [KEGG COMPOUND:] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C" RELATED [ChEBI:] synonym: "Cys" RELATED [ChEBI:] synonym: "CYSTEINE" RELATED [PDBeChem:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52-90-4 "CAS Registry Number" xref: NIST Chemistry WebBook:52-90-4 "CAS Registry Number" xref: Beilstein:1721408 "Beilstein Registry Number" xref: ChEMBL:166213 "ChEMBL COMPOUND" xref: Wikipedia:Cysteine "Wikipedia" xref: Reaxys:1721408 "Reaxys Registry Number" xref: PDBeChem:CYS "PDBeChem" xref: CiteXplore:13761469 "PubMed citation" xref: Gmelin:49991 "Gmelin Registry Number" xref: KEGG COMPOUND:52-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C00097 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:32442 relationship: is_conjugate_base_of CHEBI:32445 relationship: is_tautomer_of CHEBI:35235 relationship: has_role CHEBI:64577 is_a: CHEBI:15356 is_a: CHEBI:15705 [Term] id: CHEBI:46650 name: S-(1,2-dichlorovinyl)-L-cysteine def: "An L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group." [] synonym: "S-(1,2-dichlorovinyl)-L-cysteine" EXACT [ChemIDplus:] synonym: "3-((1,2-dichlorovinyl)thio)-L-alanine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-[(1,2-dichloroethenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1,2-dichloroethenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6582125 "Beilstein Registry Number" xref: ChemIDplus:627-72-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17561 is_a: CHEBI:36683 is_a: CHEBI:15705 is_a: CHEBI:25384 [Term] id: CHEBI:46651 name: S-(trans-1,2-dichlorovinyl)-L-cysteine def: "An S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has trans- (E-) geometry." [] synonym: "S-[(E)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] synonym: "S-[(E)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-PEQLYWQKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1708593 "Beilstein Registry Number" is_a: CHEBI:46650 [Term] id: CHEBI:46654 name: S-(cis-1,2-dichlorovinyl)-L-cysteine def: "An S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has cis- (Z-) geometry." [] synonym: "S-[(Z)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] synonym: "S-[(Z)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[(Z)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-AGFFZDDWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8544600 "Beilstein Registry Number" is_a: CHEBI:46650 [Term] id: CHEBI:47910 name: S-substituted L-cysteine alt_id: CHEBI:13794 alt_id: CHEBI:8969 synonym: "S-substituted L-cysteines" RELATED [ChEBI:] synonym: "S-Substituted L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05726 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17561 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58717 [Term] id: CHEBI:16345 name: 3-sulfino-L-alanine alt_id: CHEBI:21271 alt_id: CHEBI:11889 alt_id: CHEBI:1664 alt_id: CHEBI:41618 alt_id: CHEBI:11888 alt_id: CHEBI:8973 def: "The organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine." [] synonym: "3-sulfino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfinopropanoic acid" RELATED [IUPAC:] synonym: "3-Sulfino-L-alanine" EXACT [KEGG COMPOUND:] synonym: "3-Sulfinoalanine" RELATED [KEGG COMPOUND:] synonym: "3-Sulphino-L-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Cysteinesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "3-SULFINOALANINE" RELATED [PDBeChem:] synonym: "C3H7NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:742047 "ChEMBL COMPOUND" xref: ChemIDplus:1115-65-7 "CAS Registry Number" xref: Reaxys:1724100 "Reaxys Registry Number" xref: KEGG COMPOUND:1115-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00606 "KEGG COMPOUND" xref: PDBeChem:CSD "PDBeChem" is_a: CHEBI:37783 is_a: CHEBI:47910 relationship: is_conjugate_acid_of CHEBI:224037 relationship: is_conjugate_acid_of CHEBI:61085 relationship: has_role CHEBI:61966 relationship: is_tautomer_of CHEBI:41721 [Term] id: CHEBI:22066 name: S-phospho-L-cysteine alt_id: CHEBI:41741 def: "A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent." [] synonym: "S-phosphonocysteine" RELATED [ChEBI:] synonym: "S-phosphono-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-phosphocysteine" RELATED [ChemIDplus:] synonym: "(R)-2-amino-3-phosphothiopropanoic acid" RELATED [ChEBI:] synonym: "C3H8NO5PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNEMQJJMDDZXRO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB03544 "DrugBank" xref: Reaxys:20197894 "Reaxys Registry Number" xref: ChemIDplus:115562-30-6 "CAS Registry Number" is_a: CHEBI:26051 is_a: CHEBI:37512 is_a: CHEBI:47910 [Term] id: CHEBI:22072 name: S-selenyl-L-cysteine is_a: CHEBI:26629 is_a: CHEBI:47910 [Term] id: CHEBI:22062 name: S-nitrosyl-L-cysteine is_a: CHEBI:47910 [Term] id: CHEBI:28839 name: 3-disulfanyl-L-alanine alt_id: CHEBI:41743 alt_id: CHEBI:21269 alt_id: CHEBI:41628 alt_id: CHEBI:41718 alt_id: CHEBI:9551 alt_id: CHEBI:41711 def: "An S-substituted L-cysteine where the S-substituent is specified as sulfanyl." [] synonym: "S-sulfanylcysteine" RELATED [RESID:] synonym: "(R)-2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "cysteine perthiol" RELATED [ChEBI:] synonym: "3-(thiosulfeno)-alanine" RELATED [RESID:] synonym: "cysteine persulfide" RELATED [ChEBI:] synonym: "2-amino-3-hydropersulfidopropanoic acid" RELATED [RESID:] synonym: "2-amino-3-hydrodisulfidopropanoic acid" RELATED [RESID:] synonym: "3-disulfanyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "2-amino-3-persulfhydrylpropanoic acid" RELATED [RESID:] synonym: "thiocysteine" RELATED [RESID:] synonym: "Thiocysteine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBKONSCREBSMCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10760256 "PubMed citation" xref: CiteXplore:10753862 "PubMed citation" xref: Reaxys:6381723 "Reaxys Registry Number" xref: CiteXplore:12386155 "PubMed citation" xref: CiteXplore:9099686 "PubMed citation" xref: CiteXplore:12382038 "PubMed citation" xref: ChemIDplus:5652-32-4 "CAS Registry Number" xref: CiteXplore:9867829 "PubMed citation" xref: RESID:AA0269 "RESID" xref: CiteXplore:14644425 "PubMed citation" xref: CiteXplore:16855700 "PubMed citation" xref: CiteXplore:12686149 "PubMed citation" xref: KEGG COMPOUND:5652-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01962 "KEGG COMPOUND" is_a: CHEBI:47910 relationship: is_tautomer_of CHEBI:58591 [Term] id: CHEBI:27891 name: S-sulfo-L-cysteine alt_id: CHEBI:8974 alt_id: CHEBI:22075 def: "An S-substituted L-cysteine where the S-substituent is specified as a sulfo group." [] synonym: "S-Sulfocysteine" RELATED [ChemIDplus:] synonym: "L-Cysteine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "S-sulpho-L-cysteine" RELATED [ChEBI:] synonym: "Cysteine-S-sulfate" RELATED [ChemIDplus:] synonym: "L-cysteine S-sulfate" RELATED [ChEBI:] synonym: "S-sulfocysteine" RELATED [ChEBI:] synonym: "Cysteinyl-S-sulfonate" RELATED [ChemIDplus:] synonym: "3-(sulfosulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cysteine-S-sulfonate" RELATED [ChemIDplus:] synonym: "S-Sulphocysteine" RELATED [ChemIDplus:] synonym: "Cysteinyl-S-sulfonic acid" RELATED [ChemIDplus:] synonym: "S-Sulfo-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO5S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726832 "Reaxys Registry Number" xref: ChEMBL:603111 "ChEMBL COMPOUND" xref: ChemIDplus:1637-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C05824 "KEGG COMPOUND" xref: KEGG COMPOUND:1637-71-4 "CAS Registry Number" is_a: CHEBI:37996 is_a: CHEBI:47910 relationship: is_conjugate_acid_of CHEBI:62225 [Term] id: CHEBI:47912 name: S-organyl-L-cysteine is_a: CHEBI:47910 [Term] id: CHEBI:47913 name: S-hydrocarbyl-L-cysteine is_a: CHEBI:47912 [Term] id: CHEBI:47915 name: S-alkyl-L-cysteine alt_id: CHEBI:13241 alt_id: CHEBI:8949 alt_id: CHEBI:22038 synonym: "S-alkyl-L-cysteines" RELATED [ChEBI:] synonym: "S-alkyl-L-cysteine" EXACT [UniProt:] synonym: "S-Alkyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02749 "KEGG COMPOUND" is_a: CHEBI:47913 [Term] id: CHEBI:28133 name: S-alkyl-L-cysteine S-oxide alt_id: CHEBI:13242 alt_id: CHEBI:22037 alt_id: CHEBI:8950 synonym: "S-alkyl-L-cysteine S-oxides" RELATED [ChEBI:] synonym: "S-alkyl-L-cysteine S-oxide" EXACT [UniProt:] synonym: "S-Alkyl-L-cysteine S-oxide" EXACT [KEGG COMPOUND:] synonym: "C3H6NO3SR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03726 "KEGG COMPOUND" is_a: CHEBI:22063 relationship: has_functional_parent CHEBI:47915 [Term] id: CHEBI:28650 name: S-[(E)-Prop-1-enyl]-L-cysteine S-oxide alt_id: CHEBI:22027 alt_id: CHEBI:8975 is_a: CHEBI:28133 [Term] id: CHEBI:45658 name: S-methyl-L-cysteine alt_id: CHEBI:22056 alt_id: CHEBI:45655 is_a: CHEBI:47915 [Term] id: CHEBI:41085 name: S-benzyl-L-cysteine is_a: CHEBI:47913 [Term] id: CHEBI:13796 name: S-polyprenyl-L-cysteine is_a: CHEBI:47913 [Term] id: CHEBI:52722 name: lactacystin def: "L-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group." [] synonym: "N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N2O7S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAQAKHDKYAWHCG-RWTHQLGUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:133343-34-7 "CAS Registry Number" xref: ChEMBL:468041 "ChEMBL COMPOUND" is_a: CHEBI:24995 is_a: CHEBI:47910 [Term] id: CHEBI:52724 name: PS-519 def: "A beta-lactone proteasome inhibitor derived from lactacystin." [] synonym: "(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMXHEXRPYSXLRN-JDVQERKKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8492768 "Beilstein Registry Number" is_a: CHEBI:49043 relationship: has_functional_parent CHEBI:52722 relationship: has_role CHEBI:52726 is_a: CHEBI:24995 [Term] id: CHEBI:59346 name: S-(2-boronoethyl)-L-cysteine def: "L-cysteine substituted at sulfur by a 2-boronoethyl group." [] synonym: "(2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]thio}propanoic acid" RELATED [IUPAC:] synonym: "S-(2-boronoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid" RELATED [IUPAC:] synonym: "BEC" RELATED [ChEBI:] synonym: "S-[2-(dihydroxyboryl)ethyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12BNO4S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CSCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTJHLDXXJHAZTN-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16141327 "PubMed citation" is_a: CHEBI:15705 is_a: CHEBI:38278 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:60178 name: benzylpenicilloyl-cysteine def: "A compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine." [] synonym: "cysteine derivative of benzylpenicillin" RELATED [ChEBI:] synonym: "PNCy" RELATED [ChEBI:] synonym: "cysteine derivative of penicillin" RELATED [ChEBI:] synonym: "benzylpenicilloyl cysteine" RELATED [ChEBI:] synonym: "(2R,4S)-2-{(1R)-2-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25N3O6S2/c1-19(2)14(18(27)28)22-16(30-19)13(15(24)20-11(9-29)17(25)26)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-14,16,22,29H,8-9H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)/t11-,13+,14-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKVQVUUPDWIKAR-ZGMNHVEMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:64275 "Beilstein Registry Number" xref: CiteXplore:13720937 "PubMed citation" relationship: has_functional_parent CHEBI:18208 is_a: CHEBI:36176 is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:16811 name: methionine alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." [] synonym: "Met" RELATED [ChEBI:] synonym: "methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methionin" RELATED [ChEBI:] synonym: "Hmet" RELATED [IUPAC:] synonym: "metionina" RELATED [ChEBI:] synonym: "methionine" EXACT [ChEBI:] synonym: "DL-Methionine" RELATED [KEGG DRUG:] synonym: "Racemethionine" RELATED [KEGG DRUG:] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "M" RELATED [ChEBI:] synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "Methionine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3117 "Gmelin Registry Number" xref: KEGG DRUG:D04983 "KEGG DRUG" xref: Reaxys:636185 "Reaxys Registry Number" xref: Beilstein:636185 "Beilstein Registry Number" xref: Wikipedia:Methionine "Wikipedia" xref: CiteXplore:16702333 "PubMed citation" xref: ChemIDplus:59-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:59-51-8 "CAS Registry Number" xref: UM-BBD:c0094 "UM-BBD compID" xref: KEGG COMPOUND:C01733 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:32644 relationship: is_conjugate_base_of CHEBI:32646 relationship: has_part CHEBI:50332 is_a: CHEBI:26666 is_a: CHEBI:59643 relationship: is_tautomer_of CHEBI:64558 is_a: CHEBI:26834 [Term] id: CHEBI:25231 name: methionino group synonym: "[1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "methionino" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:32641 name: D-methionino group synonym: "D-methionino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Met" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25231 relationship: is_substituent_group_from CHEBI:16867 relationship: is_enantiomer_of CHEBI:49037 [Term] id: CHEBI:37902 name: methionyl group alt_id: CHEBI:25233 alt_id: CHEBI:25232 synonym: "2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methionyl" RELATED [JCBN:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:32640 name: D-methionyl group synonym: "D-Met-" RELATED [JCBN:] synonym: "D-methionyl" RELATED [JCBN:] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:37902 relationship: is_enantiomer_of CHEBI:49038 relationship: is_substituent_group_from CHEBI:16867 [Term] id: CHEBI:16867 name: D-methionine alt_id: CHEBI:13005 alt_id: CHEBI:4215 alt_id: CHEBI:21065 alt_id: CHEBI:44071 def: "An optically active form of methionine having D-configuration." [] synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "D-Methionin" RELATED [ChEBI:] synonym: "(R)-methionine" RELATED [ChemIDplus:] synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "D-Methionine" EXACT [KEGG COMPOUND:] synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "D-METHIONINE" EXACT [PDBeChem:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:348-67-4 "CAS Registry Number" xref: CiteXplore:21480759 "PubMed citation" xref: CiteXplore:22192214 "PubMed citation" xref: CiteXplore:20872028 "PubMed citation" xref: ChEMBL:796618 "ChEMBL COMPOUND" xref: CiteXplore:21750343 "PubMed citation" xref: CiteXplore:20431016 "PubMed citation" xref: DrugBank:DB02893 "DrugBank" xref: MetaCyc:CPD-218 "MetaCyc" xref: CiteXplore:22304623 "PubMed citation" xref: ChemIDplus:348-67-4 "CAS Registry Number" xref: Gmelin:26934 "Gmelin Registry Number" xref: Beilstein:1722293 "Beilstein Registry Number" xref: Reaxys:1722293 "Reaxys Registry Number" xref: CiteXplore:21924333 "PubMed citation" xref: KEGG COMPOUND:C00855 "KEGG COMPOUND" xref: KEGG COMPOUND:348-67-4 "CAS Registry Number" xref: PDBeChem:MED "PDBeChem" relationship: is_enantiomer_of CHEBI:16643 relationship: is_conjugate_acid_of CHEBI:32637 relationship: is_conjugate_base_of CHEBI:32638 relationship: is_tautomer_of CHEBI:57932 is_a: CHEBI:16811 is_a: CHEBI:16733 [Term] id: CHEBI:16643 name: L-methionine alt_id: CHEBI:6271 alt_id: CHEBI:21360 alt_id: CHEBI:43990 alt_id: CHEBI:13141 def: "The L-enantiomer of methionine." [] synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus:] synonym: "Methionine" RELATED [KEGG DRUG:] synonym: "L-(-)-methionine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "(S)-methionine" RELATED [ChEBI:] synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus:] synonym: "L-Methionin" RELATED [ChEBI:] synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Methionine" EXACT [KEGG COMPOUND:] synonym: "Met" RELATED [ChEBI:] synonym: "M" RELATED [ChEBI:] synonym: "METHIONINE" RELATED [PDBeChem:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:63-68-3 "CAS Registry Number" xref: Gmelin:26935 "Gmelin Registry Number" xref: CiteXplore:21946918 "PubMed citation" xref: DrugBank:DB00134 "DrugBank" xref: CiteXplore:21683740 "PubMed citation" xref: HMDB:HMDB00696 "HMDB" xref: MetaCyc:MET "MetaCyc" xref: CiteXplore:22448874 "PubMed citation" xref: CiteXplore:22200379 "PubMed citation" xref: Reaxys:1722294 "Reaxys Registry Number" xref: ChemIDplus:63-68-3 "CAS Registry Number" xref: KEGG DRUG:D00019 "KEGG DRUG" xref: CiteXplore:22517898 "PubMed citation" xref: ChEMBL:163949 "ChEMBL COMPOUND" xref: CiteXplore:22370952 "PubMed citation" xref: KEGG COMPOUND:63-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C00073 "KEGG COMPOUND" xref: PDBeChem:MET_LFOH "PDBeChem" relationship: is_enantiomer_of CHEBI:16867 relationship: is_conjugate_acid_of CHEBI:32631 relationship: is_conjugate_base_of CHEBI:32632 relationship: is_tautomer_of CHEBI:57844 relationship: has_role CHEBI:50733 is_a: CHEBI:16811 is_a: CHEBI:15705 [Term] id: CHEBI:33574 name: 4-methylthio-2-oxobutanoic acid alt_id: CHEBI:43720 alt_id: CHEBI:22458 alt_id: CHEBI:1902 def: "A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase." [] synonym: "alpha-oxo-gamma-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" RELATED [PDBeChem:] synonym: "2-keto-4-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "4-(methylsulfanyl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthio-2-oxobutanoic acid" EXACT [ChemIDplus:] synonym: "4-Methylthio-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060170 "LIPID MAPS instance" xref: PDBeChem:KMT "PDBeChem" xref: Beilstein:1754666 "Beilstein Registry Number" xref: ChemIDplus:583-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C01180 "KEGG COMPOUND" is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:16723 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35910 is_a: CHEBI:26666 is_a: CHEBI:39418 relationship: has_functional_parent CHEBI:16643 [Term] id: CHEBI:63574 name: phenyl N-formyl-L-methioninate def: "The amino acid ester that is the phenyl ester of N-formylated L-methionine." [] synonym: "phenyl N-formyl-L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methionine phenyl ester" RELATED [ChEBI:] synonym: "C12H15NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC=O)C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO3S/c1-17-8-7-11(13-9-14)12(15)16-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEQOGNHVXVSEPC-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8066444 "PubMed citation" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16643 [Term] id: CHEBI:17230 name: homocysteine alt_id: CHEBI:14408 alt_id: CHEBI:5751 def: "A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain." [] synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcy" RELATED [IUPAC:] synonym: "Homocysteine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:230720 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05330 "KEGG COMPOUND" is_a: CHEBI:26834 is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:58065 is_a: CHEBI:24610 [Term] id: CHEBI:17588 name: L-homocysteine alt_id: CHEBI:43117 alt_id: CHEBI:6245 alt_id: CHEBI:21329 alt_id: CHEBI:13122 def: "Homocysteine with L configuration." [] synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcy" RELATED [ChEBI:] synonym: "L-Homocysteine" EXACT [KEGG COMPOUND:] synonym: "L-2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-homocysteine" EXACT [ChEBI:] synonym: "L-2-amino-4-mercaptobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" xref: CiteXplore:19383686 "PubMed citation" xref: CiteXplore:15365276 "PubMed citation" xref: CiteXplore:16702349 "PubMed citation" xref: ChEMBL:546790 "ChEMBL COMPOUND" xref: CiteXplore:11686577 "PubMed citation" xref: KEGG COMPOUND:C00155 "KEGG COMPOUND" xref: KEGG COMPOUND:6027-13-0 "CAS Registry Number" relationship: is_tautomer_of CHEBI:58199 is_a: CHEBI:17230 relationship: is_conjugate_acid_of CHEBI:63072 [Term] id: CHEBI:50707 name: homomethionine def: "A sulfur-containing amino acid that has formula C6H13NO2S." [] synonym: "2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methylsulfanyl)norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1760516 "Beilstein Registry Number" is_a: CHEBI:26834 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:62936 [Term] id: CHEBI:50708 name: L-homomethionine def: "A homomethionine that has formula C6H13NO2S." [] synonym: "5-(methylsulfanyl)-L-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2351860 "Beilstein Registry Number" is_a: CHEBI:50707 relationship: is_enantiomer_of CHEBI:50709 [Term] id: CHEBI:50709 name: D-homomethionine def: "A homomethionine that has formula C6H13NO2S." [] synonym: "5-(methylsulfanyl)-D-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4658034 "Beilstein Registry Number" is_a: CHEBI:50707 relationship: is_enantiomer_of CHEBI:50708 [Term] id: CHEBI:50710 name: dihomomethionine def: "A sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position." [] synonym: "6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWIRBFZWNIGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1764420 "Beilstein Registry Number" is_a: CHEBI:33704 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58832 [Term] id: CHEBI:50758 name: N-hydroxydihomomethionine def: "An N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position." [] synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCJWADAPVIQJLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50710 is_a: CHEBI:50760 relationship: is_conjugate_acid_of CHEBI:58840 [Term] id: CHEBI:50767 name: N,N-dihydroxydihomomethionine def: "An N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position." [] synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUWOJKUKIVDGKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 relationship: has_functional_parent CHEBI:50710 relationship: is_conjugate_acid_of CHEBI:58846 [Term] id: CHEBI:50711 name: trihomomethionine def: "A sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position." [] synonym: "2-amino-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKDJCWUSWYBRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33704 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58833 [Term] id: CHEBI:50761 name: N-hydroxytrihomomethionine def: "An N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position." [] synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JCEAPZJPOHTKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50711 is_a: CHEBI:50760 relationship: is_conjugate_acid_of CHEBI:58841 [Term] id: CHEBI:50768 name: N,N-dihydroxytrihomomethionine def: "An N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position." [] synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLLFERESQOVTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50711 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58847 [Term] id: CHEBI:50712 name: tetrahomomethionine def: "A sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position." [] synonym: "2-amino-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBXNZQFZGOQQPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33704 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58834 [Term] id: CHEBI:50762 name: N-hydroxytetrahomomethionine def: "An N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position." [] synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCGAIDHWUSRHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50712 is_a: CHEBI:50760 relationship: is_conjugate_acid_of CHEBI:58842 [Term] id: CHEBI:50769 name: N,N-dihydroxytetrahomomethionine def: "An N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position." [] synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BMIHHOYYQXWVEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50712 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58848 [Term] id: CHEBI:50713 name: pentahomomethionine def: "A sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position." [] synonym: "2-amino-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GYYOKOIBHIWNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33704 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58835 [Term] id: CHEBI:50763 name: N-hydroxypentahomomethionine def: "An N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position." [] synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWLWTOLQTUIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50713 is_a: CHEBI:50760 relationship: is_conjugate_acid_of CHEBI:58843 [Term] id: CHEBI:50770 name: N,N-dihydroxypentahomomethionine def: "An N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position." [] synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBOHFDQFNREER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50713 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58849 [Term] id: CHEBI:50714 name: hexahomomethionine def: "A sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position." [] synonym: "2-amino-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVGBKWQWYRNGDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33704 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:58836 [Term] id: CHEBI:50764 name: N-hydroxyhexahomomethionine def: "An N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position." [] synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUVSLMOWLXLZEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50714 is_a: CHEBI:50760 relationship: is_conjugate_acid_of CHEBI:58844 [Term] id: CHEBI:50765 name: N,N-dihydroxyhexahomomethionine def: "An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position." [] synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNSLELPGRITQOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50714 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58845 [Term] id: CHEBI:61196 name: D-penicillamine disulfide def: "An organic disulfide consisting of two D-penicillamines joined by a disulfide bond." [] synonym: "S,S'-bi(D-penicillamine)" RELATED [ChEBI:] synonym: "3,3'-Dithiodi-D-valine" RELATED [ChemIDplus:] synonym: "(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutanoic acid)" RELATED [ChEBI:] synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-amino-3-methylbutanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutyric acid)" RELATED [ChEBI:] synonym: "3,3,3,',3'-tetramethyl-D-cystine" RELATED [ChEBI:] synonym: "C10H20N2O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POYPKGFSZHXASD-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1729013 "Reaxys Registry Number" xref: CiteXplore:13761469 "PubMed citation" xref: ChemIDplus:20902-45-8 "CAS Registry Number" is_a: CHEBI:25359 is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:27477 is_a: CHEBI:26834 [Term] id: CHEBI:62856 name: L-homolanthionine def: "A sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker." [] synonym: "(S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid" RELATED [ChEBI:] synonym: "(2S,2'S)-4,4'-sulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "homolanthionine" RELATED [SUBMITTER:] synonym: "S-[(3S)-3-amino-3-carboxypropyl]-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Homolanthionin" RELATED [ChEBI:] synonym: "C8H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBEPFGPQVBIIES-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1728128 "Reaxys Registry Number" xref: CiteXplore:5938411 "PubMed citation" xref: CiteXplore:16385051 "PubMed citation" xref: HMDB:31982-10-2 "CAS Registry Number" xref: SUBMITTER:19261609 "PubMed citation" xref: HMDB:HMDB02034 "HMDB" xref: CiteXplore:1101592 "PubMed citation" is_a: CHEBI:15705 is_a: CHEBI:26834 [Term] id: CHEBI:24612 name: homocystines def: "A class of modified amino acids obtained by oxidative dimerisation of homocysteine and its derivatives." [] is_a: CHEBI:25359 is_a: CHEBI:35489 is_a: CHEBI:26834 [Term] id: CHEBI:17485 name: homocystine alt_id: CHEBI:5752 alt_id: CHEBI:24611 alt_id: CHEBI:14409 def: "An organic disulfide obtained by oxidative dimerisation of homocysteine." [] synonym: "4,4'-disulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dithiobis(2-aminobutyric acid)" RELATED [KEGG COMPOUND:] synonym: "Homocystine" EXACT [KEGG COMPOUND:] synonym: "4,4'-dithiobis(2-aminobutyric acid)" RELATED [ChEBI:] synonym: "C8H16N2O4S2" RELATED FORMULA [ChEBI:] synonym: "NC(CCSSCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:462-10-2 "CAS Registry Number" xref: HMDB:HMDB00575 "HMDB" xref: CiteXplore:11896744 "PubMed citation" xref: Reaxys:1728581 "Reaxys Registry Number" xref: ChEMBL:451289 "ChEMBL COMPOUND" xref: KEGG COMPOUND:462-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C01817 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58163 is_a: CHEBI:24612 [Term] id: CHEBI:64564 name: thioproline def: "A sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom." [] synonym: "timonacic" RELATED INN [ChemIDplus:] synonym: "DL-Thiaproline" RELATED [ChemIDplus:] synonym: "4-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxythiazolidine" RELATED [ChemIDplus:] synonym: "Acide DL thiazolidine carboxylique-4" RELATED [ChemIDplus:] synonym: "Thiazolidine-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "DL-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Acide thiazolidine-4-carboxylique" RELATED [ChemIDplus:] synonym: "timonacico" RELATED INN [ChemIDplus:] synonym: "Thiaproline" RELATED [ChemIDplus:] synonym: "timonacicum" RELATED INN [ChemIDplus:] synonym: "C4H7NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=DZLNHFMRPBPULJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21410852 "PubMed citation" xref: CiteXplore:21255698 "PubMed citation" xref: CiteXplore:20875196 "PubMed citation" xref: KEGG DRUG:D08601 "KEGG DRUG" xref: ChEMBL:341761 "ChEMBL COMPOUND" xref: Reaxys:81066 "Reaxys Registry Number" xref: CiteXplore:22244306 "PubMed citation" xref: ChemIDplus:444-27-9 "CAS Registry Number" xref: Patent:US2009298895 "Patent" is_a: CHEBI:33704 is_a: CHEBI:26834 is_a: CHEBI:48875 relationship: has_role CHEBI:62868 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:50247 [Term] id: CHEBI:64562 name: D-thioproline def: "An optically active version of thioproline having D-configuration." [] synonym: "(S)-(+)-4-thiazolidinecarboxylic acid" RELATED [ChEBI:] synonym: "(S)-4-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(4S)-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acide D thiazolidine carboxylique-4" RELATED [ChemIDplus:] synonym: "D-Thiazolidine-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "(4S)-4-thiazolidinecarboxylic acid" RELATED [ChEBI:] synonym: "C4H7NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZLNHFMRPBPULJ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:45521-09-3 "CAS Registry Number" xref: Reaxys:5476836 "Reaxys Registry Number" xref: DrugBank:DB02846 "DrugBank" is_a: CHEBI:64564 is_a: CHEBI:16733 relationship: has_role CHEBI:22586 [Term] id: CHEBI:45171 name: L-thioproline def: "An optically active version of thioproline having L-configuration." [] synonym: "(R)-4-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(4R)-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-4-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "gamma-thioproline" RELATED [MetaCyc:] synonym: "(4R)-4-Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Thiazolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-thiaproline" RELATED [ChEBI:] synonym: "L-thiaproline" RELATED [ChEBI:] synonym: "L-Thiazolidine-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "C4H7NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZLNHFMRPBPULJ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PRS "PDBeChem" xref: CiteXplore:13449082 "PubMed citation" xref: Reaxys:81065 "Reaxys Registry Number" xref: Patent:US2008214648 "Patent" xref: CiteXplore:2500398 "PubMed citation" xref: MetaCyc:CPD0-1571 "MetaCyc" xref: ChemIDplus:34592-47-7 "CAS Registry Number" xref: CiteXplore:13621285 "PubMed citation" xref: ChEMBL:797790 "ChEMBL COMPOUND" is_a: CHEBI:48875 is_a: CHEBI:64564 [Term] id: CHEBI:64777 name: 2-amino-Delta(2)-thiazoline-4-carboxylic acid def: "A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively." [] synonym: "2-amino-2-thiazoline-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "2-amino-4-carboxythiazoline" RELATED [ChemIDplus:] synonym: "2-Amino-delta(2)-thiazoline-4-carboxylic acid" EXACT [ChemIDplus:] synonym: "2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(CS1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2150-55-2 "CAS Registry Number" xref: Reaxys:82360 "Reaxys Registry Number" xref: CiteXplore:22350333 "PubMed citation" xref: CiteXplore:22353743 "PubMed citation" is_a: CHEBI:38418 is_a: CHEBI:26834 relationship: is_tautomer_of CHEBI:64779 [Term] id: CHEBI:64773 name: L-2-amino-Delta(2)-thiazoline-4-carboxylic acid def: "A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration." [] synonym: "L-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:] synonym: "(4R)-2-amino-4-carboxythiazoline" RELATED [ChEBI:] synonym: "(4R)-2-amino-2-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "(4R)-2-amino-Delta(2)-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "L-2-amino-4-carboxythiazoline" RELATED [ChEBI:] synonym: "L-2-amino-2-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "L-2-amino-delta(2)-thiazoline-4-carboxylic acid" EXACT [ChEBI:] synonym: "(4R)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=N[C@@H](CS1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:82359 "Reaxys Registry Number" xref: SUBMITTER:22350333 "PubMed citation" is_a: CHEBI:64777 relationship: is_enantiomer_of CHEBI:64774 relationship: is_tautomer_of CHEBI:64780 [Term] id: CHEBI:64774 name: D-2-amino-Delta(2)-thiazoline-4-carboxylic acid def: "A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration." [] synonym: "(4S)-2-amino-2-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "(4S)-2-amino-Delta(2)-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "D-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:] synonym: "D-2-amino-4-carboxythiazoline" RELATED [ChEBI:] synonym: "(4S)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-amino-2-thiazoline-4-carboxylic acid" RELATED [ChEBI:] synonym: "D-2-amino-delta(2)-thiazoline-4-carboxylic acid" EXACT [ChEBI:] synonym: "(4S)-2-amino-4-carboxythiazoline" RELATED [ChEBI:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=N[C@H](CS1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9758226 "Reaxys Registry Number" xref: SUBMITTER:22350333 "PubMed citation" is_a: CHEBI:64777 relationship: is_enantiomer_of CHEBI:64773 relationship: is_tautomer_of CHEBI:64778 [Term] id: CHEBI:22226 name: acylamino acid def: "An amino acid containing one or more acyl groups." [] synonym: "acyl-amino-acid" RELATED [ChEBI:] synonym: "acylamino acids" RELATED [ChEBI:] synonym: "acyl-amino-acids" RELATED [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:51569 name: N-acylamino acid def: "An acylamino acid in which the acyl group is bonded to the N atom of the amino group." [] synonym: "N-acyl amino acids" RELATED [ChEBI:] synonym: "N-acyl amino acid" RELATED [ChEBI:] synonym: "N-acyl-amino-acids" RELATED [ChEBI:] synonym: "N-acyl-amino-acid" RELATED [ChEBI:] synonym: "N-acylamino acids" RELATED [ChEBI:] is_a: CHEBI:22226 [Term] id: CHEBI:15727 name: carnosine alt_id: CHEBI:13948 alt_id: CHEBI:23040 alt_id: CHEBI:3428 def: "The N-(beta-alanyl) derivative of L-histidine." [] synonym: "N(alpha)-(beta-alanyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha-(beta-alanyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "Carnosine" EXACT [KEGG COMPOUND:] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:491168 "ChEMBL COMPOUND" xref: KEGG COMPOUND:305-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C00386 "KEGG COMPOUND" is_a: CHEBI:51569 relationship: is_tautomer_of CHEBI:57485 is_a: CHEBI:25359 [Term] id: CHEBI:17355 name: (S)-2-acetamido-6-oxopimelic acid alt_id: CHEBI:7148 alt_id: CHEBI:6155 alt_id: CHEBI:21194 alt_id: CHEBI:13046 def: "A N-acylamino acid that has formula C9H13NO6." [] synonym: "(2S)-2-acetamido-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Acetamido-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-2-amino-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "L-2-Acetamido-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVHKMLVNOXVQRH-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05539 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28245 is_a: CHEBI:36145 is_a: CHEBI:51569 relationship: is_conjugate_acid_of CHEBI:58117 [Term] id: CHEBI:27470 name: folic acid alt_id: CHEBI:569217 alt_id: CHEBI:24075 alt_id: CHEBI:42610 alt_id: CHEBI:5140 def: "Folic acid is a form of the water-soluble vitamine B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." [] synonym: "Folsaeure" RELATED [ChEBI:] synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus:] synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus:] synonym: "PGA" RELATED [NIST Chemistry WebBook:] synonym: "PteGlu" RELATED [NIST Chemistry WebBook:] synonym: "vitamin Bc" RELATED [ChemIDplus:] synonym: "vitamin M" RELATED [ChemIDplus:] synonym: "FOLIC ACID" EXACT [PDBeChem:] synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:] synonym: "Folate" RELATED [KEGG COMPOUND:] synonym: "Folic acid" EXACT [KEGG COMPOUND:] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pteroylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI:] synonym: "C19H19N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59-30-3 "CAS Registry Number" xref: CiteXplore:17784727 "PubMed citation" xref: Wikipedia:Folic_Acid "Wikipedia" xref: MetaCyc:CPD-12826 "MetaCyc" xref: Beilstein:100781 "Beilstein Registry Number" xref: ChEMBL:18788725 "PubMed citation" xref: NIST Chemistry WebBook:59-30-3 "CAS Registry Number" xref: PDBeChem:FOL "PDBeChem" xref: KEGG COMPOUND:59-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C00504 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38794 is_a: CHEBI:37445 is_a: CHEBI:51569 relationship: has_role CHEBI:33229 relationship: is_conjugate_acid_of CHEBI:62501 [Term] id: CHEBI:22526 name: 4-aminofolic acid def: "A dicarboxylic acid that has formula C19H20N8O5." [] synonym: "4-amino-PGA" RELATED [ChemIDplus:] synonym: "aminopterin" RELATED [ChemIDplus:] synonym: "N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminopteroylglutamic acid" RELATED [ChemIDplus:] synonym: "4-aminofolic acid" EXACT [ChemIDplus:] synonym: "C19H20N8O5" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVZGACDUOSZQKY-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:69045 "Beilstein Registry Number" xref: ChemIDplus:54-62-6 "CAS Registry Number" xref: ChEMBL:474019 "ChEMBL COMPOUND" relationship: has_role CHEBI:23924 relationship: has_role CHEBI:25435 relationship: has_functional_parent CHEBI:27470 is_a: CHEBI:35692 [Term] id: CHEBI:7563 name: N-nicotinoylglycine def: "An N-acylamino acid having nicotinoyl as the acyl substituent." [] synonym: "Nicotinylglycine" RELATED [KEGG COMPOUND:] synonym: "N-(Pyridin-3-ylcarbonyl)glycine" RELATED [ChemIDplus:] synonym: "N-Nicotinylglycine" RELATED [ChemIDplus:] synonym: "Nicotinoylglycine" RELATED [ChemIDplus:] synonym: "Nicotinuric acid" RELATED [KEGG COMPOUND:] synonym: "Nicotinurate" RELATED [KEGG COMPOUND:] synonym: "C8H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:583-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C05380 "KEGG COMPOUND" xref: ChEMBL:613379 "ChEMBL COMPOUND" xref: Beilstein:8859 "Beilstein Registry Number" xref: KEGG COMPOUND:583-08-4 "CAS Registry Number" is_a: CHEBI:51569 [Term] id: CHEBI:48927 name: N-acyl-L-alpha-amino acid alt_id: CHEBI:13240 alt_id: CHEBI:7232 def: "Any L-alpha-amino acid carrying an N-acyl substituent." [] synonym: "N-Acyl-L-amino acid" RELATED [KEGG COMPOUND:] synonym: "C3H3NO3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02850 "KEGG COMPOUND" is_a: CHEBI:22226 relationship: is_conjugate_acid_of CHEBI:59874 relationship: has_functional_parent CHEBI:15705 [Term] id: CHEBI:33704 name: alpha-amino acid alt_id: CHEBI:13779 alt_id: CHEBI:2642 alt_id: CHEBI:22442 synonym: "alpha-amino acids" RELATED [ChEBI:] synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino carboxylic acids" RELATED [IUPAC:] synonym: "alpha-amino acids" RELATED [JCBN:] synonym: "an alpha-amino acid" RELATED [UniProt:] synonym: "Amino acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00045 "KEGG COMPOUND" is_a: CHEBI:33709 [Term] id: CHEBI:15705 name: L-alpha-amino acid alt_id: CHEBI:21224 alt_id: CHEBI:6175 alt_id: CHEBI:13072 alt_id: CHEBI:13797 alt_id: CHEBI:13243 def: "Any alpha-amino acid having L-configuration at the alpha-carbon." [] synonym: "L-alpha-amino acids" RELATED [ChEBI:] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-amino acid" EXACT [IUPAC:] synonym: "L-2-Amino acid" RELATED [KEGG COMPOUND:] synonym: "L-Amino acid" RELATED [KEGG COMPOUND:] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00151 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:59814 relationship: is_tautomer_of CHEBI:59869 is_a: CHEBI:33704 [Term] id: CHEBI:16633 name: L-selenocysteine alt_id: CHEBI:21385 alt_id: CHEBI:13165 alt_id: CHEBI:49562 alt_id: CHEBI:6298 def: "A selenocysteine that has formula C3H7NO2Se." [] synonym: "(2R)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenocysteine" RELATED [ChemIDplus:] synonym: "L-Selenozystein" RELATED [ChEBI:] synonym: "L-Selenocystein" RELATED [ChEBI:] synonym: "3-selenyl-L-alanine" RELATED [ChemIDplus:] synonym: "SELENOCYSTEINE" RELATED [PDBeChem:] synonym: "L-Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2498378 "Beilstein Registry Number" xref: KEGG COMPOUND:C05688 "KEGG COMPOUND" xref: ChEMBL:284646 "ChEMBL COMPOUND" xref: ChemIDplus:10236-58-5 "CAS Registry Number" xref: Wikipedia:Selenocysteine "Wikipedia" xref: PDBeChem:CSE "PDBeChem" relationship: is_enantiomer_of CHEBI:30001 is_a: CHEBI:15705 is_a: CHEBI:9093 relationship: is_conjugate_base_of CHEBI:32744 relationship: is_conjugate_acid_of CHEBI:32742 relationship: is_tautomer_of CHEBI:57843 [Term] id: CHEBI:43433 name: L-alloisoleucine alt_id: CHEBI:21220 alt_id: CHEBI:43443 alt_id: CHEBI:43430 def: "An optically active form of alloisoleucine having L-(2S,3R)-configuration." [] synonym: "L(+)-Alloisoleucine" RELATED [HMDB:] synonym: "threo-L-Isoleucine" RELATED [HMDB:] synonym: "threo-3-methyl-L-Norvaline" RELATED [HMDB:] synonym: "alle" RELATED [ChEBI:] synonym: "L-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "allo-L-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21680261 "PubMed citation" xref: CiteXplore:2568853 "PubMed citation" xref: CiteXplore:1638756 "PubMed citation" xref: Reaxys:1721791 "Reaxys Registry Number" xref: CiteXplore:10674358 "PubMed citation" xref: CiteXplore:10508118 "PubMed citation" xref: CiteXplore:7413299 "PubMed citation" xref: CiteXplore:8844412 "PubMed citation" xref: CiteXplore:1754297 "PubMed citation" xref: CiteXplore:1429566 "PubMed citation" xref: ChEMBL:184681 "ChEMBL COMPOUND" xref: HMDB:HMDB00557 "HMDB" xref: CiteXplore:2116545 "PubMed citation" xref: CiteXplore:8990521 "PubMed citation" xref: CiteXplore:11196106 "PubMed citation" xref: ChemIDplus:1721791 "Beilstein Registry Number" xref: ChemIDplus:1509-34-8 "CAS Registry Number" xref: PDBeChem:IIL "PDBeChem" is_a: CHEBI:22359 relationship: is_enantiomer_of CHEBI:20899 is_a: CHEBI:15705 [Term] id: CHEBI:40673 name: L-2-amino-3-oxobutanoic acid alt_id: CHEBI:40668 alt_id: CHEBI:35229 def: "A 2-amino-3-oxobutanoic acid that has formula C4H7NO3." [] synonym: "2-AMINO-3-KETOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "(S)-2-Amino-3-oxobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-3-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060172 "LIPID MAPS instance" xref: PDBeChem:AKB "PDBeChem" xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" is_a: CHEBI:17844 relationship: is_conjugate_acid_of CHEBI:16944 is_a: CHEBI:15705 [Term] id: CHEBI:36076 name: L-topaquinone def: "A topaquinone that has formula C9H9NO5." [] synonym: "(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "topa quinone" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxydopa quinone" RELATED [ChemIDplus:] synonym: "topaquinone" RELATED [ChemIDplus:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGMJSPIGDFKRRO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64192-68-3 "CAS Registry Number" is_a: CHEBI:15705 is_a: CHEBI:36077 [Term] id: CHEBI:46045 name: L-topaquinone residue alt_id: CHEBI:46043 alt_id: CHEBI:21187 synonym: "L-topaquinone residue" EXACT [UniProt:] synonym: "L-2,4,5-TOPAquinone" RELATED [RESID:] synonym: "L-2',4',5'-topaquinone" RELATED [RESID:] synonym: "(S)-2-amino-3-(5-hydroxy-2,5-cyclohexadien-1,4-dion-2-yl)propanoic acid" RELATED [RESID:] synonym: "TPQ" RELATED [COMe:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] xref: PDBeChem:TPQ "PDBeChem" xref: RESID:AA0147 "RESID" xref: COMe:BIM000264 "COMe" is_a: CHEBI:36079 relationship: is_substituent_group_from CHEBI:36076 [Term] id: CHEBI:27812 name: Se-methyl-L-selenocysteine alt_id: CHEBI:22076 alt_id: CHEBI:9067 def: "An L-alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:] synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:] synonym: "Se-methylselenocysteine" RELATED [ChemIDplus:] synonym: "Selenohomocysteine" RELATED [ChemIDplus:] synonym: "Methylselenocysteine" RELATED [ChemIDplus:] synonym: "Se-methyl-seleno-L-cysteine" RELATED [ChemIDplus:] synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenium-methylselenocystine" RELATED [ChemIDplus:] synonym: "Se-Methyl-L-selenocysteine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26046-90-2 "CAS Registry Number" xref: ChEMBL:198058 "ChEMBL COMPOUND" xref: Beilstein:2636762 "Beilstein Registry Number" xref: ChemIDplus:2574-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C08293 "KEGG COMPOUND" xref: KEGG COMPOUND:2574-71-2 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:15705 is_a: CHEBI:9068 relationship: is_enantiomer_of CHEBI:53125 relationship: is_conjugate_acid_of CHEBI:53126 relationship: is_conjugate_base_of CHEBI:53130 relationship: is_tautomer_of CHEBI:58531 [Term] id: CHEBI:53608 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine alt_id: CHEBI:46057 def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." [] synonym: "GalNAcalpha1-Ser" RELATED [ChEBI:] synonym: "GalNAc(alpha1->O)Ser" RELATED [JCBN:] synonym: "O-(N-acetyl-alpha-D-galactosaminyl)-L-serine" EXACT [ChEBI:] synonym: "alpha-D-GalNAc-Ser" RELATED [ChEBI:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REDMNGDGDYFZRE-WKWISIMFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5115296 "Reaxys Registry Number" xref: CiteXplore:15864747 "PubMed citation" xref: PDBeChem:TNR "PDBeChem" is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:17115 [Term] id: CHEBI:53609 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." [] synonym: "GalNAc(alpha1->O)Thr" RELATED [JCBN:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4?,6-,7+,8-,9+,10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUIFHYPNNRVEKZ-HOLYQXAXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:16857 [Term] id: CHEBI:53610 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." [] synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Ser" RELATED [JCBN:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N3O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMINQIRDFIBNLE-NNRWGFCXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:17115 [Term] id: CHEBI:53611 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." [] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Thr" RELATED [JCBN:] synonym: "C23H39N3O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUSSJABBZXUFL-ZVYXXJCASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:16857 [Term] id: CHEBI:53693 name: 2,5-diiodohistidine def: "An L-histidine derivative having iodo substituents at the 2- and 5(4)-positions." [] synonym: "diiodohistidine" RELATED [ChEBI:] synonym: "2,4-diiodo-L-histidine" RELATED [ChEBI:] synonym: "2,5-diiodo-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diiodohistidine" RELATED [ChEBI:] synonym: "C6H7I2N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMELUTBTYDGWOF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6599014 "Beilstein Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:24599 is_a: CHEBI:24862 is_a: CHEBI:15705 [Term] id: CHEBI:53694 name: 5-iodo-L-histidine def: "An L-histidine derivative having an iodo substituent at the 5-position." [] synonym: "5-iodo-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "monoiodohistidine" RELATED [ChEBI:] synonym: "5-Iodo-L-histidine" EXACT [ChemIDplus:] synonym: "5-iodohistidine" RELATED [ChEBI:] synonym: "C6H8IN3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1nc[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAKROHZJMPGWQF-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10316 "Beilstein Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: ChemIDplus:40649-71-6 "CAS Registry Number" is_a: CHEBI:15705 is_a: CHEBI:24862 is_a: CHEBI:24599 [Term] id: CHEBI:47356 name: 7-chloro-L-tryptophan def: "An L-tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chlorotryptophan" RELATED [ChEBI:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5273437 "Beilstein Registry Number" is_a: CHEBI:15705 is_a: CHEBI:47994 is_a: CHEBI:55354 relationship: is_enantiomer_of CHEBI:55355 relationship: is_tautomer_of CHEBI:58713 [Term] id: CHEBI:28397 name: cis-4-hydroxy-L-proline alt_id: CHEBI:23301 alt_id: CHEBI:10480 def: "L-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration)." [] synonym: "L-allo-hydroxyproline" RELATED [ChemIDplus:] synonym: "allo-4-hydroxy-L-proline" RELATED [ChemIDplus:] synonym: "4-cis-L-hydroxyproline" RELATED [ChEBI:] synonym: "L-cis-4-hydroxyproline" RELATED [ChEBI:] synonym: "(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "(4S)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:618-27-9 "CAS Registry Number" xref: Beilstein:81440 "Beilstein Registry Number" xref: KEGG COMPOUND:C03441 "KEGG COMPOUND" xref: KEGG COMPOUND:618-27-9 "CAS Registry Number" is_a: CHEBI:15705 relationship: is_tautomer_of CHEBI:63727 is_a: CHEBI:20392 [Term] id: CHEBI:29063 name: L-mimosine alt_id: CHEBI:375 alt_id: CHEBI:18732 alt_id: CHEBI:11029 def: "A L-alpha-amino acid that has formula C8H10N2O4." [] synonym: "(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Mimosine" EXACT [KEGG COMPOUND:] synonym: "(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [ChEBI:] synonym: "L-mimosine" EXACT [UniProt:] synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cn1ccc(=O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:507745 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04771 "KEGG COMPOUND" xref: KEGG COMPOUND:500-44-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:58604 is_a: CHEBI:15705 [Term] id: CHEBI:40520 name: (S)-2-amino-6-boronohexanoic acid def: "L-Norleucine substituted at C-6 with a borono group." [] synonym: "ABH" RELATED [ChEBI:] synonym: "2(S)-AMINO-6-BORONOHEXANOIC ACID" RELATED [PDBeChem:] synonym: "6-(dihydroxyboryl)-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-(dihydroxyboryl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:] synonym: "6-borono-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-boronohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14BNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKKMXCOJQIYAH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AB5 "PDBeChem" xref: Beilstein:8486411 "Beilstein Registry Number" xref: ChEMBL:1267686 "ChEMBL COMPOUND" xref: CiteXplore:16141327 "PubMed citation" is_a: CHEBI:15705 is_a: CHEBI:38278 relationship: is_conjugate_acid_of CHEBI:40536 relationship: has_functional_parent CHEBI:18347 [Term] id: CHEBI:59356 name: 7-(3-methylbut-2-enyl)-L-tryptophan def: "An L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan." [] synonym: "7-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLFAGKNOXHVNHG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47994 is_a: CHEBI:15705 relationship: is_tautomer_of CHEBI:62497 [Term] id: CHEBI:3697 name: cilastatin alt_id: CHEBI:109454 alt_id: CHEBI:143261 alt_id: CHEBI:41538 def: "The thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4." [] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cilastatina" RELATED INN [ChemIDplus:] synonym: "cilastatine" RELATED INN [ChemIDplus:] synonym: "cilastatin" RELATED INN [ChemIDplus:] synonym: "cilastatinum" RELATED INN [ChemIDplus:] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine" RELATED [ChEBI:] synonym: "(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:] synonym: "(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:] synonym: "C16H26N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01675 "KEGG COMPOUND" xref: Patent:EP48301 "Patent" xref: Beilstein:6895069 "Beilstein Registry Number" xref: DrugBank:DB01597 "DrugBank" xref: KEGG DRUG:D07698 "KEGG DRUG" xref: ChemIDplus:82009-34-5 "CAS Registry Number" xref: Patent:EP48025 "Patent" xref: Wikipedia:Cilastatin "Wikipedia" xref: KEGG COMPOUND:82009-34-5 "CAS Registry Number" xref: Patent:EP72014 "Patent" xref: ChEMBL:3495664 "PubMed citation" xref: PDBeChem:CIL "PDBeChem" is_a: CHEBI:15705 relationship: has_role CHEBI:59499 relationship: has_role CHEBI:37670 relationship: is_conjugate_acid_of CHEBI:59512 [Term] id: CHEBI:609827 name: L-canavanine alt_id: CHEBI:616834 alt_id: CHEBI:42902 alt_id: CHEBI:3345 def: "L-Homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic." [] synonym: "L-CANAVANINE" EXACT [PDBeChem:] synonym: "Canavanine" RELATED [KEGG COMPOUND:] synonym: "C5H12N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCONC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GGB "PDBeChem" xref: KEGG COMPOUND:C00308 "KEGG COMPOUND" xref: KEGG COMPOUND:543-38-4 "CAS Registry Number" is_a: CHEBI:15705 relationship: has_functional_parent CHEBI:15699 relationship: is_tautomer_of CHEBI:405237 [Term] id: CHEBI:41696 name: N-carboxy-L-methionine alt_id: CHEBI:41661 alt_id: CHEBI:41748 alt_id: CHEBI:41783 def: "An L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group is substituted by a carboxy group." [] synonym: "N-carboxy-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carboxymethionine" RELATED [ChEBI:] synonym: "C6H11NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6324600 "Reaxys Registry Number" is_a: CHEBI:15705 relationship: is_conjugate_acid_of CHEBI:61923 [Term] id: CHEBI:41450 name: gamma-carboxy-L-glutamic acid alt_id: CHEBI:41457 alt_id: CHEBI:41553 alt_id: CHEBI:41486 def: "An L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group." [] synonym: "(3S)-3-amino-1,1,3-propanetricarboxylic acid" RELATED [ChEBI:] synonym: "gamma-carboxy-glutamic acid zwitterion" RELATED [ChEBI:] synonym: "Gla" RELATED [ChEBI:] synonym: "GAMMA-CARBOXY-GLUTAMIC ACID" RELATED [PDBeChem:] synonym: "(3S)-3-aminopropane-1,1,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H-L-Gla-OH" RELATED [ChEBI:] synonym: "L-Gla-OH" RELATED [ChEBI:] synonym: "C6H9NO6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53861-57-7 "CAS Registry Number" xref: Reaxys:2417114 "Reaxys Registry Number" xref: ChEMBL:157187 "ChEMBL COMPOUND" is_a: CHEBI:15705 relationship: is_tautomer_of CHEBI:61936 is_a: CHEBI:27093 [Term] id: CHEBI:15955 name: discadenine alt_id: CHEBI:23845 alt_id: CHEBI:14183 alt_id: CHEBI:4655 def: "A 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position." [] synonym: "(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-amino-3-carboxypropyl)-N6-(delta2)-isopentenyladenine" RELATED [ChEBI:] synonym: "alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid" RELATED [ChEBI:] synonym: "Discadenine" EXACT [KEGG COMPOUND:] synonym: "C14H20N6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:566219 "PubMed citation" xref: CiteXplore:6259120 "PubMed citation" xref: CiteXplore:7363945 "PubMed citation" xref: CiteXplore:IND81078502 "Agricola citation" xref: KEGG COMPOUND:69832-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C01804 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 relationship: is_tautomer_of CHEBI:57585 is_a: CHEBI:26666 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:62934 is_a: CHEBI:15705 is_a: CHEBI:38643 [Term] id: CHEBI:44556 name: L-norleucine def: "An L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally." [] synonym: "(S)-2-Aminohexanoic acid" RELATED [ChemIDplus:] synonym: "norleucine" RELATED [PDBeChem:] synonym: "2-Aminohexanoic acid" RELATED [ChemIDplus:] synonym: "Nle" RELATED [ChEBI:] synonym: "Caprine" RELATED [ChemIDplus:] synonym: "L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Norleucine" RELATED [ChemIDplus:] synonym: "2-Aminocaproic acid" RELATED [ChemIDplus:] synonym: "Glycoleucine" RELATED [ChemIDplus:] synonym: "alpha-aminocaproic acid" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NLE_LSN3 "PDBeChem" xref: Wikipedia:Norleucine "Wikipedia" xref: ChemIDplus:327-57-1 "CAS Registry Number" xref: NIST Chemistry WebBook:327-57-1 "CAS Registry Number" xref: ChemIDplus:1721750 "Beilstein Registry Number" is_a: CHEBI:15705 [Term] id: CHEBI:63575 name: phenyl N-formyl-L-norleucinate def: "The amino acid ester that is the phenyl ester of N-formylated L-norleucine." [] synonym: "N-formyl-L-norleucine phenyl ester" RELATED [ChEBI:] synonym: "phenyl N-formyl-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17NO3" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC=O)C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17NO3/c1-2-3-9-12(14-10-15)13(16)17-11-7-5-4-6-8-11/h4-8,10,12H,2-3,9H2,1H3,(H,14,15)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGPLUBPFKIQRDZ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8066444 "PubMed citation" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:44556 [Term] id: CHEBI:17295 name: L-phenylalanine alt_id: CHEBI:44885 alt_id: CHEBI:21370 alt_id: CHEBI:45079 alt_id: CHEBI:44851 alt_id: CHEBI:13151 alt_id: CHEBI:6282 def: "The L-enantiomer of phenylalanine." [] synonym: "beta-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-Amino-3-phenylpropionic acid" RELATED [HMDB:] synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENYLALANINE" RELATED [PDBeChem:] synonym: "F" RELATED [ChEBI:] synonym: "Phe" RELATED [ChEBI:] synonym: "L-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PHE "PDBeChem" xref: ChemIDplus:63-91-2 "CAS Registry Number" xref: CiteXplore:16893175 "PubMed citation" xref: NIST Chemistry WebBook:63-91-2 "CAS Registry Number" xref: CiteXplore:21956539 "PubMed citation" xref: Wikipedia:Phenylalanine "Wikipedia" xref: ChEMBL:184516 "ChEMBL COMPOUND" xref: Gmelin:50837 "Gmelin Registry Number" xref: CiteXplore:21203787 "PubMed citation" xref: CiteXplore:22494897 "PubMed citation" xref: CiteXplore:22081386 "PubMed citation" xref: CiteXplore:22209218 "PubMed citation" xref: CiteXplore:22112574 "PubMed citation" xref: Beilstein:1910408 "Beilstein Registry Number" xref: DrugBank:DB00120 "DrugBank" xref: CiteXplore:22143120 "PubMed citation" xref: HMDB:HMDB00159 "HMDB" xref: MetaCyc:PHE "MetaCyc" xref: KEGG DRUG:D00021 "KEGG DRUG" xref: Reaxys:1910408 "Reaxys Registry Number" xref: Wikipedia:L-phenylalanine "Wikipedia" xref: KEGG COMPOUND:63-91-2 "CAS Registry Number" xref: KEGG COMPOUND:C00079 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16998 relationship: is_conjugate_acid_of CHEBI:32486 relationship: is_conjugate_base_of CHEBI:32487 relationship: is_tautomer_of CHEBI:58095 relationship: has_role CHEBI:50733 is_a: CHEBI:28044 is_a: CHEBI:15705 [Term] id: CHEBI:47990 name: N-hydroxy-L-phenylalanine def: "A phenylalanine derivative that has formula C9H11NO3." [] synonym: "N-hydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPJSQTVPKSYCB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3051019 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17295 relationship: is_conjugate_acid_of CHEBI:58726 is_a: CHEBI:25985 [Term] id: CHEBI:47991 name: N,N-dihydroxy-L-phenylalanine def: "A N,N-dihydroxy amino acid that has formula C9H11NO4." [] synonym: "N,N-dihydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBRDXGJPFCEFF-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17295 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58727 [Term] id: CHEBI:49597 name: 3-chloro-L-phenylalanine alt_id: CHEBI:49596 alt_id: CHEBI:32489 def: "A chloroamino acid that has formula C9H10ClNO2." [] synonym: "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-CHLORO-L-PHENYLALANINE" EXACT [ChEBI:] synonym: "C9H10ClNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cccc(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJDJLFDGCUYZMN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FCL "PDBeChem" xref: Beilstein:5523927 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17295 is_a: CHEBI:23129 [Term] id: CHEBI:44909 name: 4-fluoro-L-phenylalanine alt_id: CHEBI:32490 alt_id: CHEBI:44905 def: "A fluoroamino acid that has formula C9H10FNO2." [] synonym: "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(F)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWHHYOYVRVGJJY-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797592 "ChEMBL COMPOUND" xref: Beilstein:2416148 "Beilstein Registry Number" xref: PDBeChem:PFF "PDBeChem" is_a: CHEBI:24068 relationship: has_functional_parent CHEBI:17295 [Term] id: CHEBI:16828 name: L-tryptophan alt_id: CHEBI:46086 alt_id: CHEBI:13178 alt_id: CHEBI:6310 alt_id: CHEBI:46125 alt_id: CHEBI:46225 alt_id: CHEBI:21407 alt_id: CHEBI:45988 alt_id: CHEBI:184633 def: "The L-enantiomer of tryptophan." [] synonym: "tryptophan" RELATED INN [KEGG DRUG:] synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "L-beta-3-indolylalanine" RELATED [NIST Chemistry WebBook:] synonym: "TRYPTOPHAN" RELATED [PDBeChem:] synonym: "L-(-)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "Tryptophan" RELATED [KEGG COMPOUND:] synonym: "W" RELATED [ChEBI:] synonym: "L-tryptophan" EXACT [ChEBI:] synonym: "Trp" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17690425 "PubMed citation" xref: CiteXplore:15206750 "PubMed citation" xref: CiteXplore:17585690 "PubMed citation" xref: CiteXplore:12830226 "PubMed citation" xref: CiteXplore:22415302 "PubMed citation" xref: CiteXplore:21856896 "PubMed citation" xref: CiteXplore:22402312 "PubMed citation" xref: Reaxys:86197 "Reaxys Registry Number" xref: CiteXplore:17177562 "PubMed citation" xref: CiteXplore:22386992 "PubMed citation" xref: CiteXplore:22162421 "PubMed citation" xref: CiteXplore:22071091 "PubMed citation" xref: CiteXplore:2917974 "PubMed citation" xref: Beilstein:86197 "Beilstein Registry Number" xref: CiteXplore:17127472 "PubMed citation" xref: CiteXplore:17826001 "PubMed citation" xref: CiteXplore:11888576 "PubMed citation" xref: HMDB:HMDB00929 "HMDB" xref: MetaCyc:TRP "MetaCyc" xref: CiteXplore:22299628 "PubMed citation" xref: ChemIDplus:73-22-3 "CAS Registry Number" xref: NIST Chemistry WebBook:73-22-3 "CAS Registry Number" xref: CiteXplore:19896323 "PubMed citation" xref: CiteXplore:16934873 "PubMed citation" xref: CiteXplore:11750787 "PubMed citation" xref: CiteXplore:16740930 "PubMed citation" xref: CiteXplore:12766158 "PubMed citation" xref: CiteXplore:11395471 "PubMed citation" xref: Wikipedia:Tryptophan "Wikipedia" xref: CiteXplore:18949702 "PubMed citation" xref: CiteXplore:12871129 "PubMed citation" xref: CiteXplore:22415306 "PubMed citation" xref: PDBeChem:TRP "PDBeChem" xref: Gmelin:51434 "Gmelin Registry Number" xref: KEGG DRUG:D00020 "KEGG DRUG" xref: DrugBank:DB00150 "DrugBank" xref: CiteXplore:18419734 "PubMed citation" xref: CiteXplore:18234569 "PubMed citation" xref: CiteXplore:17430113 "PubMed citation" xref: KEGG COMPOUND:73-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00078 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16296 relationship: is_conjugate_acid_of CHEBI:32702 relationship: is_conjugate_base_of CHEBI:32704 relationship: is_tautomer_of CHEBI:57912 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50733 is_a: CHEBI:27897 is_a: CHEBI:15705 [Term] id: CHEBI:32710 name: 1-L-tryptophano group synonym: "L-tryptophan-1-yl" RELATED [JCBN:] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1-L-tryptophano" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32731 relationship: is_enantiomer_of CHEBI:32720 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:17895 name: L-tyrosine alt_id: CHEBI:6313 alt_id: CHEBI:46070 alt_id: CHEBI:21411 alt_id: CHEBI:46161 alt_id: CHEBI:13181 def: "An optically active form of tyrosine having L-configuration." [] synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-Tyrosine" RELATED [HMDB:] synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-Tyrosine" RELATED [HMDB:] synonym: "L-Tyrosin" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "L-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "TYROSINE" RELATED [PDBeChem:] synonym: "Tyr" RELATED [ChEBI:] synonym: "Y" RELATED [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:392441 "Beilstein Registry Number" xref: MetaCyc:TYR "MetaCyc" xref: CiteXplore:22402312 "PubMed citation" xref: CiteXplore:15171683 "PubMed citation" xref: PDBeChem:TYR "PDBeChem" xref: KEGG DRUG:D00022 "KEGG DRUG" xref: NIST Chemistry WebBook:60-18-4 "CAS Registry Number" xref: Reaxys:392441 "Reaxys Registry Number" xref: Wikipedia:Tyrosine "Wikipedia" xref: ChEMBL:184482 "ChEMBL COMPOUND" xref: HMDB:HMDB00158 "HMDB" xref: CiteXplore:22360849 "PubMed citation" xref: ChemIDplus:60-18-4 "CAS Registry Number" xref: Gmelin:50929 "Gmelin Registry Number" xref: DrugBank:DB00135 "DrugBank" xref: KEGG COMPOUND:C00082 "KEGG COMPOUND" xref: KEGG COMPOUND:60-18-4 "CAS Registry Number" xref: ChEBI:c0234 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:28479 relationship: is_conjugate_acid_of CHEBI:32760 relationship: is_conjugate_base_of CHEBI:32762 relationship: is_tautomer_of CHEBI:58315 relationship: has_role CHEBI:64416 is_a: CHEBI:18186 is_a: CHEBI:15705 [Term] id: CHEBI:32768 name: L-tyrosin-O(4)-yl group synonym: "L-tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "4-[(2S)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32788 relationship: is_enantiomer_of CHEBI:32780 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:44454 name: 3-nitro-L-tyrosine alt_id: CHEBI:35130 alt_id: CHEBI:44450 def: "A C-nitro compound comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring." [] synonym: "3-nitrotyrosine" RELATED [ChEBI:] synonym: "3-nitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-nitrotyrosine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "C9H10N2O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBTSQILOGYXGMD-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10942159 "PubMed citation" xref: CiteXplore:8960880 "PubMed citation" xref: CiteXplore:20081197 "PubMed citation" xref: Reaxys:2813157 "Reaxys Registry Number" xref: CiteXplore:15585307 "PubMed citation" xref: Beilstein:2813157 "Beilstein Registry Number" xref: ChemIDplus:621-44-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:35716 [Term] id: CHEBI:46534 name: 3-fluoro-L-tyrosine alt_id: CHEBI:32769 alt_id: CHEBI:46531 def: "A 3-fluorotyrosine that has formula C9H10FNO3." [] synonym: "3-fluoro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-FLUOROTYROSINE" RELATED [PDBeChem:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:139-26-4 "CAS Registry Number" xref: Beilstein:3204802 "Beilstein Registry Number" xref: ChemIDplus:5018195 "Beilstein Registry Number" xref: PDBeChem:YOF "PDBeChem" relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:32771 [Term] id: CHEBI:9605 name: tirofiban def: "A sulfone that has formula C22H36N2O5S." [] synonym: "tirofiban" RELATED INN [ChEBI:] synonym: "tirofibanum" RELATED INN [ChEBI:] synonym: "N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine" RELATED [ChemIDplus:] synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "Tirofiban" EXACT [KEGG COMPOUND:] synonym: "tirofiban" RELATED INN [ChEBI:] synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H36N2O5S" RELATED FORMULA [ChEBI:] synonym: "C22H36N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6182267 "Beilstein Registry Number" xref: Patent:EP478363 "Patent" xref: ChemIDplus:144494-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C07965 "KEGG COMPOUND" xref: DrugBank:DB00775 "DrugBank" xref: Patent:US5292756 "Patent" relationship: has_role CHEBI:48676 relationship: has_role CHEBI:50433 is_a: CHEBI:26151 is_a: CHEBI:35850 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:50603 name: N-formyl-L-tyrosine def: "A N-formyl amino acid that has formula C10H11NO4." [] synonym: "N-formyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(formylamino)-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROUWPHMRHBMAFE-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:811694 "ChEMBL COMPOUND" xref: Beilstein:2807720 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:50759 [Term] id: CHEBI:53678 name: 3-chloro-L-tyrosine def: "A compound comprising a tyrosine core with a chloro- substituent ortho to the hydroxy group on the benzene ring." [] synonym: "ClY" RELATED [ChEBI:] synonym: "3-chloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorotyrosine" RELATED [ChEBI:] synonym: "C9H10ClNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWBBAGYTKWBCD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7423-93-0 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: Beilstein:2941263 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:23129 [Term] id: CHEBI:53668 name: 3-bromotyrosine def: "A compound comprising a tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring." [] synonym: "BrY" RELATED [ChEBI:] synonym: "3-Bromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Bromo-L-tyrosine" RELATED [ChEBI:] synonym: "C9H10BrNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWOSUKIFQMEIF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" xref: Beilstein:3204809 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:22930 [Term] id: CHEBI:53679 name: N-acetyldichloro-L-tyrosine def: "A compound comprising an L-tyrosine core with two chloro- substituents at each position ortho to the benzyl hydroxy group; and an acetyl substituent on the nitrogen atom." [] synonym: "N-acetyl-3,5-dichloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "NAcDiCIY" RELATED [ChEBI:] synonym: "C11H11Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11Cl2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTXIPSILLOFNY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2704121 "Beilstein Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:53680 name: dihalogenated L-tyrosine def: "A derivative of L-tyrosine which has two halogeno- substituents on the benzyl moiety." [] synonym: "dihalogenated L-tyrosines" RELATED [ChEBI:] synonym: "DiX-Tyr" RELATED [ChEBI:] synonym: "dihalogenated tyrosine" RELATED [ChEBI:] synonym: "dihalogenated tyrosines" RELATED [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:27177 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:28335 name: 3,5-dibromo-L-tyrosine alt_id: CHEBI:49561 alt_id: CHEBI:1398 alt_id: CHEBI:19900 def: "A derivative of L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "3,5-dibromotyrosine" RELATED [ChEBI:] synonym: "DiBrY" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-dibromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5 DIBROMOTYROSINE" RELATED [PDBeChem:] synonym: "3,5-Dibromo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H9Br2NO3" RELATED FORMULA [ChEBI:] synonym: "C9H9Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COESHZUDRKCEPA-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" xref: ChEMBL:794482 "ChEMBL COMPOUND" xref: Gmelin:1128683 "Gmelin Registry Number" xref: ChemIDplus:300-38-9 "CAS Registry Number" xref: Beilstein:2944471 "Beilstein Registry Number" xref: PDBeChem:DBY "PDBeChem" xref: KEGG COMPOUND:C03224 "KEGG COMPOUND" xref: KEGG COMPOUND:300-38-9 "CAS Registry Number" is_a: CHEBI:53680 is_a: CHEBI:22930 [Term] id: CHEBI:15768 name: 3,5-diiodo-L-tyrosine alt_id: CHEBI:11710 alt_id: CHEBI:19909 alt_id: CHEBI:46196 alt_id: CHEBI:1405 def: "A derivative of L-tyrosine carrying iodo- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "3,5-diiodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "DiIY" RELATED [ChEBI:] synonym: "diiodotyrosine" RELATED [ChEBI:] synonym: "DIT" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "L-3,5-diiodotyrosine" RELATED [ChemIDplus:] synonym: "3,5-DIIODOTYROSINE" RELATED [PDBeChem:] synonym: "3,5-Diiodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "L-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "C9H9I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:798819 "ChEMBL COMPOUND" xref: Gmelin:1128682 "Gmelin Registry Number" xref: ChemIDplus:300-39-0 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:2218691 "Beilstein Registry Number" xref: PDBeChem:TYI "PDBeChem" xref: KEGG COMPOUND:300-39-0 "CAS Registry Number" xref: KEGG COMPOUND:66-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01060 "KEGG COMPOUND" is_a: CHEBI:53680 relationship: has_functional_parent CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:57506 is_a: CHEBI:23796 [Term] id: CHEBI:28016 name: 3,5-dichloro-L-tyrosine alt_id: CHEBI:19903 alt_id: CHEBI:1400 def: "A derivative of L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "DiClY" RELATED [ChEBI:] synonym: "3,5-dichlorotyrosine" RELATED [ChEBI:] synonym: "3,5-Dichloro-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H9Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHURJQUHZHALJ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" xref: KEGG COMPOUND:C03347 "KEGG COMPOUND" is_a: CHEBI:53680 relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:23129 [Term] id: CHEBI:27847 name: 3-iodo-L-tyrosine alt_id: CHEBI:1562 alt_id: CHEBI:20089 alt_id: CHEBI:43609 def: "A derivative of L-tyrosine carrying an iodo- substituent at position C-3 of the benzyl group." [] synonym: "MIT" RELATED [ChemIDplus:] synonym: "3-iodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-Iodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3-IODO-TYROSINE" RELATED [PDBeChem:] synonym: "C9H10INO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:567582 "ChEMBL COMPOUND" xref: Gmelin:2110934 "Gmelin Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: ChemIDplus:70-78-0 "CAS Registry Number" xref: Beilstein:2941266 "Beilstein Registry Number" xref: KEGG COMPOUND:C02515 "KEGG COMPOUND" xref: KEGG COMPOUND:70-78-0 "CAS Registry Number" xref: PDBeChem:IYR "PDBeChem" relationship: has_functional_parent CHEBI:17895 relationship: is_tautomer_of CHEBI:59898 is_a: CHEBI:25400 [Term] id: CHEBI:37788 name: O(4)-phospho-L-tyrosine alt_id: CHEBI:21991 alt_id: CHEBI:45209 alt_id: CHEBI:45158 alt_id: CHEBI:45080 alt_id: CHEBI:8171 alt_id: CHEBI:45187 def: "L-Tyrosine phosphorylated at the phenolic hydroxy group." [] synonym: "O(4)-phosphono-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphotyrosine" RELATED [ChEBI:] synonym: "O-phosphono-L-tyrosine" RELATED [ChEBI:] synonym: "O-phospho-L-tyrosine" RELATED [ChEBI:] synonym: "tyrosine phosphate" RELATED [ChEBI:] synonym: "Phosphotyrosine" RELATED [KEGG COMPOUND:] synonym: "Phosphonotyrosine" RELATED [KEGG COMPOUND:] synonym: "C9H12NO6P" RELATED FORMULA [ChEBI:] synonym: "C9H12NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8041296 "PubMed citation" xref: CiteXplore:15022197 "PubMed citation" xref: CiteXplore:1718554 "PubMed citation" xref: CiteXplore:11992381 "PubMed citation" xref: CiteXplore:2415179 "PubMed citation" xref: ChEMBL:141440 "ChEMBL COMPOUND" xref: CiteXplore:16240095 "PubMed citation" xref: CiteXplore:11400052 "PubMed citation" xref: CiteXplore:2576051 "PubMed citation" xref: CiteXplore:8603380 "PubMed citation" xref: CiteXplore:1382614 "PubMed citation" xref: CiteXplore:16926509 "PubMed citation" xref: Reaxys:3150815 "Reaxys Registry Number" xref: ChemIDplus:21820-51-9 "CAS Registry Number" xref: CiteXplore:11782793 "PubMed citation" xref: CiteXplore:2477282 "PubMed citation" xref: CiteXplore:7678776 "PubMed citation" xref: CiteXplore:9784397 "PubMed citation" xref: CiteXplore:18627164 "PubMed citation" xref: KEGG COMPOUND:C06501 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:27177 relationship: is_conjugate_acid_of CHEBI:62338 is_a: CHEBI:21968 [Term] id: CHEBI:17053 name: L-aspartic acid alt_id: CHEBI:40913 alt_id: CHEBI:40942 alt_id: CHEBI:21247 alt_id: CHEBI:40853 alt_id: CHEBI:6193 def: "The L-enantiomer of aspartic acid." [] synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "L-Asparaginsaeure" RELATED [ChEBI:] synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ASPARTIC ACID" RELATED [PDBeChem:] synonym: "D" RELATED [ChEBI:] synonym: "Asp" RELATED [ChEBI:] synonym: "2-Aminosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3333 "Gmelin Registry Number" xref: Reaxys:1723530 "Reaxys Registry Number" xref: MetaCyc:L-ASPARTATE "MetaCyc" xref: ChEMBL:109311 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:56-84-8 "CAS Registry Number" xref: ChemIDplus:56-84-8 "CAS Registry Number" xref: Beilstein:1723530 "Beilstein Registry Number" xref: HMDB:HMDB00191 "HMDB" xref: PDBeChem:ASP_LFOH "PDBeChem" xref: KEGG COMPOUND:C00049 "KEGG COMPOUND" xref: KEGG COMPOUND:56-84-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17364 is_a: CHEBI:22660 is_a: CHEBI:15705 relationship: has_role CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:29991 [Term] id: CHEBI:48098 name: L-beta-aspartyl group alt_id: CHEBI:32463 alt_id: CHEBI:43402 synonym: "(3S)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "L-aspart-4-yl" RELATED [IUPAC:] synonym: "L-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" RELATED [PDBeChem:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] xref: PDBeChem:IAS "PDBeChem" is_a: CHEBI:22832 relationship: is_enantiomer_of CHEBI:32467 relationship: is_substituent_group_from CHEBI:17053 [Term] id: CHEBI:32464 name: L-aspartoyl group synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "L-aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17053 is_a: CHEBI:22663 relationship: is_enantiomer_of CHEBI:32468 [Term] id: CHEBI:48423 name: 3-hydroxy-L-aspartic acid def: "An aspartic acid derivative in which L-aspartic acid is substituted at position 3 by a hydroxy group." [] synonym: "(2S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-PIKHSQJKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5251988 "Beilstein Registry Number" is_a: CHEBI:22661 relationship: has_functional_parent CHEBI:17053 relationship: is_enantiomer_of CHEBI:60887 [Term] id: CHEBI:17576 name: (3R)-3-hydroxy-L-aspartic acid alt_id: CHEBI:10557 alt_id: CHEBI:676808 alt_id: CHEBI:21287 def: "A 3-hydroxy-L-aspartic acid that has formula C4H7NO5." [] synonym: "(2S,3R)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-beta-hydroxy-L-aspartic acid" RELATED [ChEBI:] synonym: "erythro-3-hydroxy-L-aspartic acid" RELATED [UniProt:] synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT [ChEBI:] synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:] synonym: "erythro-3-Hydroxy-L-aspartic acid" RELATED [KEGG COMPOUND:] synonym: "L-erythro-beta-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" xref: ChEMBL:19791805 "PubMed citation" xref: Beilstein:2046210 "Beilstein Registry Number" is_a: CHEBI:48423 relationship: is_conjugate_acid_of CHEBI:58196 relationship: is_enantiomer_of CHEBI:60893 relationship: is_conjugate_acid_of CHEBI:33196 [Term] id: CHEBI:10696 name: (3S)-3-hydroxy-L-aspartic acid def: "The (3S)-diastereomer of 3-hydroxy-L-aspartic acid." [] synonym: "(3S)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "L-threo-3-Hydroxyaspartate" RELATED [KEGG COMPOUND:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11511 "KEGG COMPOUND" xref: KEGG COMPOUND:7298-99-9 "CAS Registry Number" xref: ChEMBL:793680 "ChEMBL COMPOUND" xref: Beilstein:2046208 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:17838 is_a: CHEBI:48423 relationship: is_conjugate_acid_of CHEBI:57251 relationship: is_enantiomer_of CHEBI:60897 [Term] id: CHEBI:21547 name: N-acetyl-L-aspartic acid def: "An N-acyl-L-aspartic acid in which the acyl group is specified as acetyl." [] synonym: "acetylaspartic acid" RELATED [ChemIDplus:] synonym: "acetyl-L-aspartic acid" RELATED [HMDB:] synonym: "L-N-acetylaspartic acid" RELATED [HMDB:] synonym: "NAA" RELATED [HMDB:] synonym: "N-acetylaspartic acid" RELATED [ChemIDplus:] synonym: "(S)-2-(acetylamino)succinic acid" RELATED [HMDB:] synonym: "(S)-2-(acetylamino)butanedioic acid" RELATED [ChEBI:] synonym: "(2S)-2-acetamidobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:997-55-7 "CAS Registry Number" xref: Reaxys:1726198 "Reaxys Registry Number" xref: ChemIDplus:1726198 "Beilstein Registry Number" xref: CiteXplore:20362635 "PubMed citation" xref: CiteXplore:19445994 "PubMed citation" xref: Wikipedia:N-acetylaspartic_acid "Wikipedia" xref: CiteXplore:19816853 "PubMed citation" xref: CiteXplore:20946933 "PubMed citation" xref: CiteXplore:1400776 "PubMed citation" xref: ChEMBL:744033 "ChEMBL COMPOUND" xref: CiteXplore:21920405 "PubMed citation" xref: MetaCyc:CPD-420 "MetaCyc" xref: CiteXplore:22284151 "PubMed citation" xref: NIST Chemistry WebBook:997-55-7 "CAS Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: KEGG COMPOUND:C01042 "KEGG COMPOUND" xref: CiteXplore:1583881 "PubMed citation" xref: HMDB:HMDB00812 "HMDB" xref: CiteXplore:2324740 "PubMed citation" xref: CiteXplore:17703473 "PubMed citation" xref: CiteXplore:21608034 "PubMed citation" xref: CiteXplore:21547934 "PubMed citation" xref: CiteXplore:6131106 "PubMed citation" xref: CiteXplore:2272391 "PubMed citation" is_a: CHEBI:21545 is_a: CHEBI:21647 relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:16953 relationship: has_role CHEBI:50733 [Term] id: CHEBI:48427 name: N-formimidoyl-L-aspartic acid alt_id: CHEBI:21703 alt_id: CHEBI:7273 def: "A N-formimino-amino acid that has formula C5H8N2O4." [] synonym: "N-formimidoyl-L-aspartic acid" EXACT [UniProt:] synonym: "N-methanimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(methanimidamido)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimino-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-Formimidoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1708868 "Beilstein Registry Number" xref: KEGG COMPOUND:C03409 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:58748 is_a: CHEBI:22661 is_a: CHEBI:21706 relationship: is_conjugate_acid_of CHEBI:18387 [Term] id: CHEBI:48429 name: N-formyl-L-aspartic acid alt_id: CHEBI:7277 alt_id: CHEBI:21709 def: "A N-formyl amino acid that has formula C5H7NO5." [] synonym: "N-formyl-L-aspartic acid" EXACT [UniProt:] synonym: "(2S)-2-(formylamino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725498 "Beilstein Registry Number" xref: KEGG COMPOUND:C01044 "KEGG COMPOUND" xref: KEGG COMPOUND:19427-28-2 "CAS Registry Number" xref: ChemIDplus:19427-28-2 "CAS Registry Number" is_a: CHEBI:22661 is_a: CHEBI:50759 relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:16923 [Term] id: CHEBI:21647 name: N-acyl-L-aspartic acid def: "L-Aspartic acid substituted at nitrogen by an acyl group." [] synonym: "N-acyl-L-aspartic acids" RELATED [ChEBI:] synonym: "C5H6NO5R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02715 "KEGG COMPOUND" is_a: CHEBI:21654 is_a: CHEBI:21644 relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:58497 [Term] id: CHEBI:15859 name: N-carbamoyl-L-aspartic acid alt_id: CHEBI:44316 alt_id: CHEBI:7257 alt_id: CHEBI:12496 alt_id: CHEBI:21688 def: "An aspartic acid with one of its amine hydrogens substituted with a carbamoyl group." [] synonym: "carbamyl-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-carbamoyl-S-aspartic acid" RELATED [HMDB:] synonym: "N-carbamoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbamyl-L-aspartic acid" RELATED [HMDB:] synonym: "N-(aminocarbonyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "L-ureidosuccinic acid" RELATED [ChemIDplus:] synonym: "N-CARBAMOYL-L-ASPARTATE" RELATED [PDBeChem:] synonym: "N-Carbamoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Beilstein:1726860 "Beilstein Registry Number" xref: DrugBank:DB04252 "DrugBank" xref: Reaxys:1726860 "Reaxys Registry Number" xref: Wikipedia:Carbamoyl_aspartic_acid "Wikipedia" xref: ChemIDplus:13184-27-5 "CAS Registry Number" xref: HMDB:HMDB00828 "HMDB" xref: PDBeChem:NCD "PDBeChem" xref: KEGG COMPOUND:C00438 "KEGG COMPOUND" is_a: CHEBI:21686 relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:32814 relationship: has_functional_parent CHEBI:17053 is_a: CHEBI:22661 [Term] id: CHEBI:16857 name: L-threonine alt_id: CHEBI:45983 alt_id: CHEBI:42083 alt_id: CHEBI:6308 alt_id: CHEBI:45843 alt_id: CHEBI:13175 alt_id: CHEBI:21403 def: "An optically active form of threonine having L-configuration." [] synonym: "(2S,3R)-(-)-Threonine" RELATED [HMDB:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "(2S)-threonine" RELATED [ChemIDplus:] synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-3-hydroxybutyric acid" RELATED [HMDB:] synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "THREONINE" RELATED [PDBeChem:] synonym: "L-(-)-Threonine" RELATED [DrugBank:] synonym: "L-Threonin" RELATED [ChEBI:] synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-Threonine" EXACT [KEGG COMPOUND:] synonym: "T" RELATED [ChEBI:] synonym: "Thr" RELATED [ChEBI:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00156 "DrugBank" xref: HMDB:HMDB00167 "HMDB" xref: PDBeChem:THR "PDBeChem" xref: ChemIDplus:72-19-5 "CAS Registry Number" xref: CiteXplore:17379183 "PubMed citation" xref: ChEMBL:190815 "ChEMBL COMPOUND" xref: Reaxys:1721646 "Reaxys Registry Number" xref: CiteXplore:11964235 "PubMed citation" xref: Gmelin:82510 "Gmelin Registry Number" xref: CiteXplore:22513921 "PubMed citation" xref: KEGG DRUG:D00041 "KEGG DRUG" xref: CiteXplore:22342587 "PubMed citation" xref: CiteXplore:22289691 "PubMed citation" xref: NIST Chemistry WebBook:72-19-5 "CAS Registry Number" xref: CiteXplore:16659349 "PubMed citation" xref: CiteXplore:12523390 "PubMed citation" xref: Beilstein:1721646 "Beilstein Registry Number" xref: Wikipedia:Threonine "Wikipedia" xref: KEGG COMPOUND:72-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C00188 "KEGG COMPOUND" xref: UM-BBD:c0413 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:16398 relationship: is_conjugate_acid_of CHEBI:32820 relationship: is_conjugate_base_of CHEBI:32822 relationship: is_tautomer_of CHEBI:57926 relationship: has_role CHEBI:50733 is_a: CHEBI:26986 is_a: CHEBI:15705 [Term] id: CHEBI:32825 name: L-threonin-O(3)-yl group synonym: "L-threonin-O(3)-yl" RELATED [JCBN:] synonym: "[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26985 relationship: is_enantiomer_of CHEBI:32831 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:49549 name: 4-chloro-L-threonine alt_id: CHEBI:49548 alt_id: CHEBI:32821 def: "A chloroamino acid that has formula C4H8ClNO3." [] synonym: "4-CHLOROTHREONINE" RELATED [PDBeChem:] synonym: "4-chloro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "C4H8ClNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CETUIFTXYGHITB-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CTH "PDBeChem" xref: Beilstein:5476705 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16857 is_a: CHEBI:23129 [Term] id: CHEBI:11986 name: 4-fluoro-L-threonine def: "A fluoroamino acid that has formula C4H8FNO3." [] synonym: "4-fluorothreonine" RELATED [ChemIDplus:] synonym: "4-fluoro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CF)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFWIYJIEXNAOL-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4372061 "Beilstein Registry Number" xref: ChemIDplus:102130-93-8 "CAS Registry Number" is_a: CHEBI:24068 relationship: has_functional_parent CHEBI:16857 relationship: is_tautomer_of CHEBI:57264 [Term] id: CHEBI:21457 name: N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine def: "An N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent." [] synonym: "ms(2)t(6)a" RELATED [ChEBI:] synonym: "N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]-L-threonine" RELATED [ChEBI:] synonym: "C16H22N6O8S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22N6O8S/c1-5(24)7(14(27)28)18-15(29)19-11-8-12(21-16(20-11)31-2)22(4-17-8)13-10(26)9(25)6(3-23)30-13/h4-7,9-10,13,23-26H,3H2,1-2H3,(H,27,28)(H2,18,19,20,21,29)/t5-,6-,7+,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMNYGKPAZBIRKN-DWVDDHQFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70333-82-3 "CAS Registry Number" is_a: CHEBI:36989 relationship: has_functional_parent CHEBI:16335 relationship: has_functional_parent CHEBI:16857 [Term] id: CHEBI:21440 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine def: "An N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration." [] synonym: "N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]-L-threonine" RELATED [ChEBI:] synonym: "t(6)a" RELATED [ChEBI:] synonym: "N-(Purin-6-ylcarbamoyl)-L-threonine riboside" RELATED [ChEBI:] synonym: "N(6)-(N-Threonylcarbonyl)adenosine" RELATED [ChEBI:] synonym: "C15H20N6O8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNUYMBPXEFMLNW-DWVDDHQFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24719-82-2 "CAS Registry Number" is_a: CHEBI:36989 relationship: has_functional_parent CHEBI:16857 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:17191 name: L-isoleucine alt_id: CHEBI:43366 alt_id: CHEBI:6255 alt_id: CHEBI:43290 alt_id: CHEBI:21344 alt_id: CHEBI:13127 alt_id: CHEBI:43342 def: "The L-enantiomer of isoleucine." [] synonym: "alpha-amino-beta-methylvaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "ISOLEUCINE" RELATED [PDBeChem:] synonym: "L-Isoleucine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "Ile" RELATED [ChEBI:] synonym: "I" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:486381 "Gmelin Registry Number" xref: ChemIDplus:73-32-5 "CAS Registry Number" xref: Beilstein:1721792 "Beilstein Registry Number" xref: CiteXplore:14651987 "PubMed citation" xref: CiteXplore:17299083 "PubMed citation" xref: Reaxys:1721792 "Reaxys Registry Number" xref: CiteXplore:17409434 "PubMed citation" xref: CiteXplore:22298573 "PubMed citation" xref: PDBeChem:ILE "PDBeChem" xref: NIST Chemistry WebBook:73-32-5 "CAS Registry Number" xref: CiteXplore:16140883 "PubMed citation" xref: KEGG COMPOUND:C00407 "KEGG COMPOUND" xref: KEGG COMPOUND:73-32-5 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:27730 relationship: is_conjugate_base_of CHEBI:32605 relationship: is_conjugate_acid_of CHEBI:32604 relationship: is_tautomer_of CHEBI:58045 is_a: CHEBI:24898 is_a: CHEBI:15705 [Term] id: CHEBI:61129 name: N-hydroxy-L-isoleucine def: "An N-hydroxyamino acid that is derived from L-isoleucine." [] synonym: "N-hydroxy-L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEGAKLYOVHUQIJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61130 is_a: CHEBI:24709 relationship: is_conjugate_acid_of CHEBI:61131 is_a: CHEBI:50760 relationship: has_functional_parent CHEBI:17191 [Term] id: CHEBI:61132 name: N,N-dihydroxy-L-isoleucine def: "An N,N-dihydroxy amino acid that is derived from L-isoleucine." [] synonym: "N,N-dihydroxy-L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCCQCCCXSLYFHJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 relationship: has_functional_parent CHEBI:17191 relationship: is_conjugate_acid_of CHEBI:61133 [Term] id: CHEBI:15603 name: L-leucine alt_id: CHEBI:21348 alt_id: CHEBI:6260 alt_id: CHEBI:10866 alt_id: CHEBI:43695 alt_id: CHEBI:43646 alt_id: CHEBI:13131 alt_id: CHEBI:43733 alt_id: CHEBI:43814 def: "The L-enantiomer of leucine." [] synonym: "L-Leuzin" RELATED [ChEBI:] synonym: "(S)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(+)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "L-Leucin" RELATED [ChEBI:] synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "Leu" RELATED [ChEBI:] synonym: "L" RELATED [ChEBI:] synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-alpha-Leucine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Leucine" EXACT [KEGG COMPOUND:] synonym: "LEUCINE" RELATED [PDBeChem:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61-90-5 "CAS Registry Number" xref: NIST Chemistry WebBook:61-90-5 "CAS Registry Number" xref: Beilstein:1721722 "Beilstein Registry Number" xref: ChEMBL:184592 "ChEMBL COMPOUND" xref: Gmelin:50204 "Gmelin Registry Number" xref: KEGG COMPOUND:61-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C00123 "KEGG COMPOUND" xref: PDBeChem:LEU_LFOH "PDBeChem" relationship: is_enantiomer_of CHEBI:28225 relationship: is_conjugate_acid_of CHEBI:32619 relationship: is_conjugate_base_of CHEBI:32620 relationship: is_tautomer_of CHEBI:57427 is_a: CHEBI:25017 is_a: CHEBI:15705 [Term] id: CHEBI:25018 name: L-leucine derivative relationship: has_functional_parent CHEBI:15603 is_a: CHEBI:47003 [Term] id: CHEBI:17786 name: N-acetyl-L-leucine alt_id: CHEBI:21556 alt_id: CHEBI:7154 alt_id: CHEBI:12463 def: "A L-leucine derivative that has formula C8H15NO3." [] synonym: "N-acetylleucine" RELATED [ChemIDplus:] synonym: "(2S)-2-(acetylamino)-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "acetylleucine" RELATED [ChemIDplus:] synonym: "N-acetyl-Leu" RELATED [NIST Chemistry WebBook:] synonym: "N-acetyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-leucine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724849 "Beilstein Registry Number" xref: ChemIDplus:1188-21-2 "CAS Registry Number" xref: ChEMBL:184549 "ChEMBL COMPOUND" xref: Gmelin:985259 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1188-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C02710 "KEGG COMPOUND" xref: KEGG COMPOUND:1188-21-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58270 is_a: CHEBI:21545 is_a: CHEBI:25018 [Term] id: CHEBI:18489 name: (-)-jasmonyl-(S)-leucine is_a: CHEBI:25018 is_a: CHEBI:24936 [Term] id: CHEBI:44075 name: methyl L-leucinate alt_id: CHEBI:21350 alt_id: CHEBI:44069 def: "A L-leucine derivative that has formula C7H15NO2." [] synonym: "methyl L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-leucine methyl ester" RELATED [IUPAC:] synonym: "leucine methyl ester" RELATED [ChemIDplus:] synonym: "methyl (2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDXUKJJGUSGLS-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:791421 "ChEMBL COMPOUND" xref: ChemIDplus:2666-93-5 "CAS Registry Number" xref: Beilstein:1722045 "Beilstein Registry Number" xref: Gmelin:50558 "Gmelin Registry Number" is_a: CHEBI:25018 [Term] id: CHEBI:28282 name: N-benzyloxycarbonyl-L-leucine alt_id: CHEBI:21441 alt_id: CHEBI:12677 alt_id: CHEBI:7064 def: "A L-leucine derivative that has formula C14H19NO4." [] synonym: "Carbobenzyloxy-L-leucine" RELATED [ChemIDplus:] synonym: "N-benzyloxycarbonyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((Phenylmethoxy)carbonyl)-L-leucine" RELATED [ChemIDplus:] synonym: "Carbobenzoxy-L-leucine" RELATED [ChemIDplus:] synonym: "N(alpha)-Benzyloxycarbonyl-L-leucine" RELATED [KEGG COMPOUND:] synonym: "C14H19NO4" RELATED FORMULA [ChEBI:] synonym: "C14H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2018-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C04335 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58558 is_a: CHEBI:25018 [Term] id: CHEBI:28702 name: N(alpha)-t-Butoxycarbonyl-L-leucine alt_id: CHEBI:21443 alt_id: CHEBI:7065 is_a: CHEBI:25018 [Term] id: CHEBI:25924 name: peptidyl-leucine is_a: CHEBI:25018 is_a: CHEBI:25914 [Term] id: CHEBI:43739 name: (4R)-5-oxo-L-leucine alt_id: CHEBI:43731 alt_id: CHEBI:37885 def: "A L-leucine derivative that has formula C6H11NO3." [] synonym: "LED" RELATED [PDBeChem:] synonym: "(4R)-5-oxo-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [PDBeChem:] synonym: "C[C@H](C[C@H](N)C(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVALNHXAQAJAM-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25018 [Term] id: CHEBI:44309 name: N(2)-[(benzyloxy)carbonyl]-N(1)-[(3S)-1-cyanopyrrolidin-3-yl]-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:46797 [Term] id: CHEBI:46256 name: 4-methyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}pentanoic acid is_a: CHEBI:36393 is_a: CHEBI:35358 is_a: CHEBI:25018 [Term] id: CHEBI:42477 name: N-2-furoyl-L-leucine is_a: CHEBI:25018 relationship: has_functional_parent CHEBI:30845 [Term] id: CHEBI:42450 name: [(1R)-1-\{[N-(furan-2-ylcarbonyl)-L-leucyl]amino\}-2-(1H-indol-3-yl)ethyl]phosphonic acid is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:30845 is_a: CHEBI:25018 [Term] id: CHEBI:16414 name: L-valine alt_id: CHEBI:46484 alt_id: CHEBI:6321 alt_id: CHEBI:46282 alt_id: CHEBI:46418 alt_id: CHEBI:13186 alt_id: CHEBI:46376 alt_id: CHEBI:21417 def: "The L-enantiomer of valine." [] synonym: "L-Valin" RELATED [ChEBI:] synonym: "L-(+)-alpha-Aminoisovaleric acid" RELATED [HMDB:] synonym: "(2S)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "L-alpha-Amino-beta-methylbutyric acid" RELATED [HMDB:] synonym: "(S)-valine" RELATED [ChemIDplus:] synonym: "L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Valine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "VALINE" RELATED [PDBeChem:] synonym: "V" RELATED [ChEBI:] synonym: "Val" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721136 "Beilstein Registry Number" xref: HMDB:HMDB00883 "HMDB" xref: CiteXplore:22585822 "PubMed citation" xref: CiteXplore:22138982 "PubMed citation" xref: CiteXplore:22287678 "PubMed citation" xref: DrugBank:DB00161 "DrugBank" xref: Reaxys:1721136 "Reaxys Registry Number" xref: Wikipedia:L-valine "Wikipedia" xref: Gmelin:2827 "Gmelin Registry Number" xref: CiteXplore:14608070 "PubMed citation" xref: CiteXplore:17670823 "PubMed citation" xref: MetaCyc:VAL "MetaCyc" xref: CiteXplore:21706252 "PubMed citation" xref: ChEMBL:165900 "ChEMBL COMPOUND" xref: PDBeChem:VAL "PDBeChem" xref: ChemIDplus:72-18-4 "CAS Registry Number" xref: NIST Chemistry WebBook:72-18-4 "CAS Registry Number" xref: KEGG DRUG:D00039 "KEGG DRUG" xref: KEGG COMPOUND:C00183 "KEGG COMPOUND" xref: KEGG COMPOUND:72-18-4 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:27477 relationship: is_conjugate_acid_of CHEBI:32851 relationship: is_conjugate_base_of CHEBI:32852 relationship: is_tautomer_of CHEBI:57762 relationship: has_role CHEBI:50733 is_a: CHEBI:27266 is_a: CHEBI:15705 [Term] id: CHEBI:61138 name: N-hydroxy-L-valine def: "An N-hydroxyamino acid that is derived from L-valine." [] synonym: "N-hydroxy-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXEKBQAJOBYINU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6588754 "Reaxys Registry Number" is_a: CHEBI:50760 is_a: CHEBI:24709 is_a: CHEBI:61139 relationship: has_functional_parent CHEBI:16414 relationship: is_conjugate_acid_of CHEBI:61140 [Term] id: CHEBI:61141 name: N,N-dihydroxy-L-valine def: "An N,N-dihydroxy amino acid that is derived from L-valine." [] synonym: "N,N-dihydroxy-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWRMUTKBDQWLAX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 relationship: has_functional_parent CHEBI:16414 relationship: is_conjugate_acid_of CHEBI:61142 [Term] id: CHEBI:16467 name: L-arginine alt_id: CHEBI:21235 alt_id: CHEBI:6185 alt_id: CHEBI:13077 def: "An L-alpha-amino acid that is the L-isomer of arginine." [] synonym: "L-Arg" RELATED [DrugBank:] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "arginine" RELATED INN [KEGG DRUG:] synonym: "R" RELATED [MetaCyc:] synonym: "L-(+)-arginine" RELATED [NIST Chemistry WebBook:] synonym: "Arg" RELATED [DrugBank:] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "L-Arginin" RELATED [ChEBI:] synonym: "L-Arginine" EXACT [KEGG COMPOUND:] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ARG "PDBeChem" xref: DrugBank:DB00125 "DrugBank" xref: MetaCyc:ARG "MetaCyc" xref: CiteXplore:11300497 "PubMed citation" xref: CiteXplore:15465805 "PubMed citation" xref: CiteXplore:22243793 "PubMed citation" xref: CiteXplore:17439666 "PubMed citation" xref: NIST Chemistry WebBook:74-79-3 "CAS Registry Number" xref: CiteXplore:11139824 "PubMed citation" xref: CiteXplore:11898853 "PubMed citation" xref: CiteXplore:19030957 "PubMed citation" xref: CiteXplore:22619480 "PubMed citation" xref: CiteXplore:22652429 "PubMed citation" xref: CiteXplore:22626826 "PubMed citation" xref: Wikipedia:L-arginine "Wikipedia" xref: HMDB:HMDB00517 "HMDB" xref: CiteXplore:21814794 "PubMed citation" xref: CiteXplore:22251130 "PubMed citation" xref: CiteXplore:22361732 "PubMed citation" xref: ChemIDplus:1725413 "Beilstein Registry Number" xref: Gmelin:83283 "Gmelin Registry Number" xref: CiteXplore:12812828 "PubMed citation" xref: CiteXplore:22439203 "PubMed citation" xref: CiteXplore:22425811 "PubMed citation" xref: CiteXplore:21600268 "PubMed citation" xref: ChEMBL:511450 "ChEMBL COMPOUND" xref: KEGG DRUG:D02982 "KEGG DRUG" xref: CiteXplore:17168727 "PubMed citation" xref: CiteXplore:22179117 "PubMed citation" xref: CiteXplore:16416365 "PubMed citation" xref: CiteXplore:22709481 "PubMed citation" xref: CiteXplore:8070089 "PubMed citation" xref: CiteXplore:16056256 "PubMed citation" xref: CiteXplore:15016745 "PubMed citation" xref: ChemIDplus:74-79-3 "CAS Registry Number" xref: CiteXplore:22428068 "PubMed citation" xref: CiteXplore:22553931 "PubMed citation" xref: CiteXplore:22667467 "PubMed citation" xref: CiteXplore:10848923 "PubMed citation" xref: Reaxys:1725413 "Reaxys Registry Number" xref: KEGG COMPOUND:74-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C00062 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15816 relationship: is_conjugate_base_of CHEBI:32682 relationship: is_conjugate_acid_of CHEBI:32681 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:59163 is_a: CHEBI:29016 is_a: CHEBI:15705 [Term] id: CHEBI:32686 name: N(omega)-L-arginino group synonym: "N(omega)-L-arginino" RELATED [JCBN:] synonym: "N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-[(4S)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22618 relationship: is_substituent_group_from CHEBI:16467 relationship: is_enantiomer_of CHEBI:32694 [Term] id: CHEBI:16015 name: L-glutamic acid alt_id: CHEBI:21304 alt_id: CHEBI:42825 alt_id: CHEBI:6224 def: "An optically active form of glutamic acid having L-configuration." [] synonym: "acide glutamique" RELATED INN [ChEBI:] synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Glutaminsaeure" RELATED [ChEBI:] synonym: "glutamic acid" RELATED INN [ChEBI:] synonym: "acidum glutamicum" RELATED INN [ChEBI:] synonym: "acido glutamico" RELATED INN [ChEBI:] synonym: "(S)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "(S)-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Glu" RELATED [ChEBI:] synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "E" RELATED [ChEBI:] synonym: "Glu" RELATED [ChEBI:] synonym: "GLUTAMIC ACID" RELATED [PDBeChem:] synonym: "L-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "L-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56-86-0 "CAS Registry Number" xref: Beilstein:1723801 "Beilstein Registry Number" xref: HMDB:HMDB00148 "HMDB" xref: Reaxys:1723801 "Reaxys Registry Number" xref: CiteXplore:16892196 "PubMed citation" xref: CiteXplore:15930465 "PubMed citation" xref: CiteXplore:22219301 "PubMed citation" xref: MetaCyc:GLT "MetaCyc" xref: Gmelin:3502 "Gmelin Registry Number" xref: Wikipedia:L-Glutamic_Acid "Wikipedia" xref: ChEMBL:673408 "ChEMBL COMPOUND" xref: CiteXplore:16719819 "PubMed citation" xref: CiteXplore:19581495 "PubMed citation" xref: NIST Chemistry WebBook:56-86-0 "CAS Registry Number" xref: DrugBank:DB00142 "DrugBank" xref: CiteXplore:15739367 "PubMed citation" xref: PDBeChem:GLU_LFOH "PDBeChem" xref: KEGG COMPOUND:56-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00025 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15966 relationship: has_role CHEBI:50733 is_a: CHEBI:18237 is_a: CHEBI:15705 relationship: has_role CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:29985 [Term] id: CHEBI:32475 name: L-glutamoyl group synonym: "L-glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24322 relationship: is_enantiomer_of CHEBI:32481 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:32474 name: L-gamma-glutamyl group synonym: "L-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-5-yl" RELATED [IUPAC:] synonym: "5-L-glutamyl" RELATED [ChEBI:] synonym: "(4S)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24190 relationship: is_enantiomer_of CHEBI:32480 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:16440 name: N-methyl-L-glutamic acid alt_id: CHEBI:7311 alt_id: CHEBI:21755 def: "A methyl-L-glutamic acid that has formula C6H11NO4." [] synonym: "(2S)-2-(methylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "N-methyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "N-methyl-L-glutamic acid" EXACT [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLBVNMSMFQMKEY-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01046 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16015 is_a: CHEBI:25266 is_a: CHEBI:21760 relationship: is_conjugate_acid_of CHEBI:29083 [Term] id: CHEBI:21285 name: erythro-4-hydroxy-L-glutamic acid def: "A glutamic acid derivative that has formula C5H9NO5." [] synonym: "(4S)-4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,4R)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "L-erythro-4-hydroxyglutamic acid" RELATED [ChEBI:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:432945 "ChEMBL COMPOUND" xref: ChEBI:C05947 "KEGG COMPOUND" xref: Beilstein:1725871 "Beilstein Registry Number" is_a: CHEBI:24315 relationship: has_functional_parent CHEBI:16015 relationship: is_conjugate_acid_of CHEBI:6331 [Term] id: CHEBI:17533 name: N-acetyl-L-glutamic acid alt_id: CHEBI:21552 alt_id: CHEBI:7150 alt_id: CHEBI:44335 def: "An N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group." [] synonym: "N-Ac-Glu-OH" RELATED [HMDB:] synonym: "N-acetyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylglutamic acid" RELATED [HMDB:] synonym: "L-N-acetylglutamic acid" RELATED [ChemIDplus:] synonym: "Ac-Glu-OH" RELATED [HMDB:] synonym: "Acetyl-L-glutamic acid" RELATED [HMDB:] synonym: "Acetylglutamic acid" RELATED [ChEBI:] synonym: "(2S)-2-acetamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylglutamic acid" RELATED [ChEBI:] synonym: "(S)-2-(acetylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "N-ACETYL-L-GLUTAMATE" RELATED [PDBeChem:] synonym: "N-acetyl-L-glutamic acid" EXACT [PDBeChem:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:N-Acetylglutamic_acid "Wikipedia" xref: ChEMBL:797101 "ChEMBL COMPOUND" xref: Reaxys:1727473 "Reaxys Registry Number" xref: CiteXplore:6035272 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: CiteXplore:5924663 "PubMed citation" xref: DrugBank:DB04075 "DrugBank" xref: HMDB:HMDB01138 "HMDB" xref: CiteXplore:9037750 "PubMed citation" xref: CiteXplore:115331 "PubMed citation" xref: ChemIDplus:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" xref: PDBeChem:NLG "PDBeChem" relationship: has_functional_parent CHEBI:16015 relationship: has_role CHEBI:26619 is_a: CHEBI:21545 is_a: CHEBI:21650 relationship: is_conjugate_acid_of CHEBI:21549 [Term] id: CHEBI:18050 name: L-glutamine alt_id: CHEBI:6227 alt_id: CHEBI:42943 alt_id: CHEBI:42899 alt_id: CHEBI:13110 alt_id: CHEBI:21308 alt_id: CHEBI:42812 alt_id: CHEBI:42814 def: "An optically active form of glutamine having L-configuration." [] synonym: "Levoglutamide" RELATED [KEGG DRUG:] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "L-glutamic acid gamma-amide" RELATED [NIST Chemistry WebBook:] synonym: "L-Glutamin" RELATED [ChEBI:] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "Glutamic acid 5-amide" RELATED [HMDB:] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-aminoglutaramic acid" RELATED [DrugBank:] synonym: "Glutamic acid amide" RELATED [HMDB:] synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "L-(+)-glutamine" RELATED [ChemIDplus:] synonym: "L-Glutamine" EXACT [KEGG COMPOUND:] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI:] synonym: "Q" RELATED [ChEBI:] synonym: "GLUTAMINE" RELATED [PDBeChem:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00015 "KEGG DRUG" xref: CiteXplore:22575040 "PubMed citation" xref: ChemIDplus:1723797 "Beilstein Registry Number" xref: DrugBank:DB00130 "DrugBank" xref: MetaCyc:GLN "MetaCyc" xref: ChEMBL:185305 "ChEMBL COMPOUND" xref: CiteXplore:15204730 "PubMed citation" xref: CiteXplore:22206385 "PubMed citation" xref: CiteXplore:22055478 "PubMed citation" xref: Gmelin:3509 "Gmelin Registry Number" xref: HMDB:HMDB00641 "HMDB" xref: PDBeChem:GLN "PDBeChem" xref: CiteXplore:11139387 "PubMed citation" xref: NIST Chemistry WebBook:56-85-9 "CAS Registry Number" xref: CiteXplore:22451274 "PubMed citation" xref: ChemIDplus:56-85-9 "CAS Registry Number" xref: Reaxys:1723797 "Reaxys Registry Number" xref: Wikipedia:Glutamine "Wikipedia" xref: CiteXplore:22453904 "PubMed citation" xref: KEGG COMPOUND:56-85-9 "CAS Registry Number" xref: KEGG COMPOUND:C00064 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17061 relationship: is_conjugate_acid_of CHEBI:32665 relationship: is_conjugate_base_of CHEBI:32666 relationship: is_tautomer_of CHEBI:58359 relationship: has_role CHEBI:61908 relationship: has_role CHEBI:50733 is_a: CHEBI:28300 is_a: CHEBI:15705 [Term] id: CHEBI:32669 name: N(5)-L-glutamino group synonym: "N(5)-L-glutamino" RELATED [JCBN:] synonym: "(4S)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21847 relationship: is_substituent_group_from CHEBI:18050 relationship: is_enantiomer_of CHEBI:32676 [Term] id: CHEBI:17203 name: L-proline alt_id: CHEBI:21373 alt_id: CHEBI:42067 alt_id: CHEBI:45100 alt_id: CHEBI:6286 alt_id: CHEBI:45040 alt_id: CHEBI:184637 alt_id: CHEBI:13154 alt_id: CHEBI:45159 def: "Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles." [] synonym: "L-Prolin" RELATED [ChEBI:] synonym: "(S)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "prolina" RELATED [ChemIDplus:] synonym: "(S)-2-carboxypyrrolidine" RELATED [DrugBank:] synonym: "(2S)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(-)-proline" RELATED [ChemIDplus:] synonym: "(S)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "proline" RELATED INN [ChemIDplus:] synonym: "L-alpha-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(-)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-proline" RELATED [NIST Chemistry WebBook:] synonym: "prolinum" RELATED [ChemIDplus:] synonym: "L-pyrrolidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(-)-(S)-proline" RELATED [NIST Chemistry WebBook:] synonym: "P" RELATED [ChEBI:] synonym: "2-Pyrrolidinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Proline" EXACT [KEGG COMPOUND:] synonym: "PROLINE" RELATED [PDBeChem:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:147-85-3 "CAS Registry Number" xref: Gmelin:50152 "Gmelin Registry Number" xref: Wikipedia:L-proline "Wikipedia" xref: CiteXplore:16033917 "PubMed citation" xref: CiteXplore:18973300 "PubMed citation" xref: CiteXplore:16668324 "PubMed citation" xref: PDBeChem:PRO "PDBeChem" xref: CiteXplore:19580280 "PubMed citation" xref: CiteXplore:16657874 "PubMed citation" xref: CiteXplore:15838615 "PubMed citation" xref: CiteXplore:15894682 "PubMed citation" xref: Beilstein:80810 "Beilstein Registry Number" xref: Reaxys:80810 "Reaxys Registry Number" xref: CiteXplore:19656302 "PubMed citation" xref: CiteXplore:17127472 "PubMed citation" xref: CiteXplore:22491679 "PubMed citation" xref: CiteXplore:22482728 "PubMed citation" xref: CiteXplore:22475019 "PubMed citation" xref: KEGG DRUG:D00035 "KEGG DRUG" xref: CiteXplore:18802692 "PubMed citation" xref: CiteXplore:22451406 "PubMed citation" xref: CiteXplore:15973048 "PubMed citation" xref: CiteXplore:12770004 "PubMed citation" xref: CiteXplore:19215998 "PubMed citation" xref: CiteXplore:11076505 "PubMed citation" xref: CiteXplore:22201772 "PubMed citation" xref: HMDB:HMDB00162 "HMDB" xref: CiteXplore:19688381 "PubMed citation" xref: CiteXplore:22139509 "PubMed citation" xref: DrugBank:DB00172 "DrugBank" xref: ChemIDplus:147-85-3 "CAS Registry Number" xref: CiteXplore:18551589 "PubMed citation" xref: CiteXplore:17608428 "PubMed citation" xref: CiteXplore:16656443 "PubMed citation" xref: CiteXplore:19811425 "PubMed citation" xref: MetaCyc:PRO "MetaCyc" xref: CiteXplore:15576824 "PubMed citation" xref: CiteXplore:14975886 "PubMed citation" xref: CiteXplore:16190672 "PubMed citation" xref: CiteXplore:16501220 "PubMed citation" xref: KEGG COMPOUND:C00148 "KEGG COMPOUND" xref: KEGG COMPOUND:147-85-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16313 relationship: is_conjugate_base_of CHEBI:32864 relationship: is_conjugate_acid_of CHEBI:32862 relationship: is_tautomer_of CHEBI:60039 is_a: CHEBI:26271 relationship: has_role CHEBI:23366 is_a: CHEBI:15705 [Term] id: CHEBI:18183 name: 5-oxo-L-proline alt_id: CHEBI:2113 alt_id: CHEBI:44704 alt_id: CHEBI:12153 alt_id: CHEBI:20619 def: "A 5-oxoproline that has formula C5H7NO3." [] synonym: "(S)-pyroglutamic acid" RELATED [ChemIDplus:] synonym: "pidolic acid" RELATED [ChemIDplus:] synonym: "5-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-2-pyrrolidone-5-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(-)-2-pyrrolidone-5-carboxylic acid" RELATED [ChemIDplus:] synonym: "PYROGLUTAMIC ACID" RELATED [PDBeChem:] synonym: "5-Oxo-L-proline" EXACT [KEGG COMPOUND:] synonym: "L-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5251861 "Beilstein Registry Number" xref: PDBeChem:PCA "PDBeChem" xref: Beilstein:82132 "Beilstein Registry Number" xref: Gmelin:1125330 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-79-3 "CAS Registry Number" xref: ChEMBL:486201 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02238 "KEGG COMPOUND" xref: KEGG COMPOUND:98-79-3 "CAS Registry Number" xref: ChemIDplus:98-79-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17203 relationship: is_enantiomer_of CHEBI:16924 relationship: is_conjugate_acid_of CHEBI:58402 is_a: CHEBI:16010 [Term] id: CHEBI:16821 name: 4-oxo-L-proline alt_id: CHEBI:20468 alt_id: CHEBI:42059 def: "A 4-oxoproline that has formula C5H7NO3." [] synonym: "4-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoproline" RELATED [ChemIDplus:] synonym: "4-ketoproline" RELATED [ChemIDplus:] synonym: "(2S)-4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC(=O)CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82135 "Beilstein Registry Number" xref: ChemIDplus:2002-02-0 "CAS Registry Number" is_a: CHEBI:37011 relationship: has_functional_parent CHEBI:17203 is_a: CHEBI:26273 [Term] id: CHEBI:27041 name: (2S,3S)-3,4-dihydroxy-L-proline def: "A dihydroxyproline that has formula C5H9NO4." [] synonym: "(2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,3S)-3,4-dihydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWNGLKPRXKKTPK-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:387726 "Beilstein Registry Number" is_a: CHEBI:23791 is_a: CHEBI:46776 is_a: CHEBI:46701 relationship: has_functional_parent CHEBI:17203 [Term] id: CHEBI:18240 name: 4-hydroxy-L-proline alt_id: CHEBI:11999 alt_id: CHEBI:1852 def: "The L-stereomer of 4-hydroxyproline." [] synonym: "4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "L-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C01015 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17203 relationship: is_tautomer_of CHEBI:58419 relationship: is_conjugate_acid_of CHEBI:62981 is_a: CHEBI:20392 [Term] id: CHEBI:53086 name: N-(2,4-dinitrophenyl)-L-proline def: "An L-proline derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "1-(2,4-dinitrophenyl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "DNP-L-Pro" RELATED [ChEBI:] synonym: "1-(2,4-Dinitrophenyl)-L-proline" RELATED [ChemIDplus:] synonym: "DNP-Pro" RELATED [ChEBI:] synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVZXUWLTGGBNHL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93597 "Beilstein Registry Number" xref: Beilstein:5608202 "Beilstein Registry Number" xref: ChemIDplus:1655-55-6 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26273 is_a: CHEBI:38260 is_a: CHEBI:33704 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:17203 [Term] id: CHEBI:20056 name: 3-hydroxy-L-proline def: "The L-stereomer of 3-hydroxyproline." [] synonym: "3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyproline" RELATED [ChemIDplus:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:567-36-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17203 is_a: CHEBI:64368 [Term] id: CHEBI:16889 name: trans-3-hydroxy-L-proline alt_id: CHEBI:12868 alt_id: CHEBI:43308 alt_id: CHEBI:27055 alt_id: CHEBI:10730 alt_id: CHEBI:27067 def: "The (3S)-trans-diastereomer of 3-hydroxy-L-proline." [] synonym: "(3S)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "3-trans-hydroxy-L-proline" RELATED [ChEBI:] synonym: "trans-3-hydroxy-L-proline" EXACT [ChEBI:] synonym: "L-threo-3-hydroxyproline" RELATED [ChEBI:] synonym: "trans-L-3-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "trans-L-3-hydroxyproline" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:471959 "Reaxys Registry Number" xref: HMDB:HMDB02113 "HMDB" xref: PDBeChem:HY3 "PDBeChem" xref: KEGG COMPOUND:C05147 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57938 is_a: CHEBI:20056 [Term] id: CHEBI:55479 name: cis-3-hydroxy-L-proline def: "The (3R)-cis-diastereomer of 3-hydroxy-L-proline." [] synonym: "cis-3-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "(3R)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:471958 "Reaxys Registry Number" xref: KEGG COMPOUND:C19706 "KEGG COMPOUND" xref: Beilstein:471958 "Beilstein Registry Number" is_a: CHEBI:20056 relationship: is_tautomer_of CHEBI:60041 [Term] id: CHEBI:15971 name: L-histidine alt_id: CHEBI:13117 alt_id: CHEBI:43114 alt_id: CHEBI:21324 alt_id: CHEBI:43239 alt_id: CHEBI:43048 alt_id: CHEBI:43190 alt_id: CHEBI:6240 def: "The L-enantiomer of the amino acid histidine." [] synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "HISTIDINE" RELATED [PDBeChem:] synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-histidine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "His" RELATED [ChEBI:] synonym: "L-Histidin" RELATED [ChEBI:] synonym: "(S)-4-(2-Amino-2-carboxyethyl)imidazole" RELATED [DrugBank:] synonym: "H" RELATED [ChEBI:] synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Histidine" EXACT [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:HIS "PDBeChem" xref: KEGG DRUG:D00032 "KEGG DRUG" xref: CiteXplore:21719207 "PubMed citation" xref: CiteXplore:22324399 "PubMed citation" xref: Beilstein:84088 "Beilstein Registry Number" xref: NIST Chemistry WebBook:71-00-1 "CAS Registry Number" xref: HMDB:HMDB00177 "HMDB" xref: MetaCyc:HIS "MetaCyc" xref: CiteXplore:22517640 "PubMed citation" xref: CiteXplore:15206581 "PubMed citation" xref: ChemIDplus:71-00-1 "CAS Registry Number" xref: Wikipedia:L-histidine "Wikipedia" xref: CiteXplore:21608102 "PubMed citation" xref: Gmelin:83042 "Gmelin Registry Number" xref: DrugBank:DB00117 "DrugBank" xref: CiteXplore:22415677 "PubMed citation" xref: ChEMBL:119883 "ChEMBL COMPOUND" xref: Reaxys:84088 "Reaxys Registry Number" xref: ChEBI:C00135 "KEGG COMPOUND" xref: KEGG COMPOUND:71-00-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:27947 relationship: is_conjugate_acid_of CHEBI:32510 relationship: is_conjugate_base_of CHEBI:32513 relationship: is_tautomer_of CHEBI:57595 is_a: CHEBI:27570 is_a: CHEBI:15705 [Term] id: CHEBI:32516 name: N(pros)-L-histidino group synonym: "N-pros-L-histidino" RELATED [JCBN:] synonym: "5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N(pros)-L-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:32533 relationship: is_enantiomer_of CHEBI:32520 [Term] id: CHEBI:32517 name: N(tele)-L-histidino group synonym: "4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N(tele)-L-histidino" RELATED [JCBN:] synonym: "N-tele-L-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:32534 relationship: is_enantiomer_of CHEBI:32521 [Term] id: CHEBI:58973 name: N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine def: "Adduct formed between (2E,4R)-4-hydroxynon-2-enal and L-histidine." [] synonym: "(R)-HNE-L-histidine" RELATED [ChEBI:] synonym: "N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "R-HNE-histidine" RELATED [ChEBI:] synonym: "(R)-HNE-histidine" RELATED [ChEBI:] synonym: "C17H27N3O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14?,15+,16?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INPAKWNFLOQYEI-JWMHWRSXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:15971 [Term] id: CHEBI:16977 name: L-alanine alt_id: CHEBI:21216 alt_id: CHEBI:40734 alt_id: CHEBI:13069 alt_id: CHEBI:40735 alt_id: CHEBI:6171 alt_id: CHEBI:46308 def: "The L-enantiomer of alanine." [] synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "L-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "Ala" RELATED [NIST Chemistry WebBook:] synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Alanin" RELATED [ChEBI:] synonym: "(S)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "A" RELATED [ChEBI:] synonym: "ALANINE" RELATED [PDBeChem:] synonym: "L-Alanine" EXACT [KEGG COMPOUND:] synonym: "L-alpha-Alanine" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720248 "Beilstein Registry Number" xref: ChEMBL:120118 "ChEMBL COMPOUND" xref: HMDB:HMDB00161 "HMDB" xref: Gmelin:49628 "Gmelin Registry Number" xref: Reaxys:1720248 "Reaxys Registry Number" xref: MetaCyc:ALPHA-ALANINE "MetaCyc" xref: Wikipedia:Alanine "Wikipedia" xref: ChemIDplus:56-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:56-41-7 "CAS Registry Number" xref: PDBeChem:ALA_LFOH "PDBeChem" xref: KEGG COMPOUND:C00041 "KEGG COMPOUND" xref: KEGG COMPOUND:56-41-7 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:15570 relationship: is_conjugate_base_of CHEBI:32432 relationship: is_conjugate_acid_of CHEBI:32431 relationship: is_tautomer_of CHEBI:57972 is_a: CHEBI:15705 is_a: CHEBI:16449 [Term] id: CHEBI:37012 name: L-3-oxoalanine alt_id: CHEBI:1020 alt_id: CHEBI:21210 def: "The L-enantiomer of 3-oxoalanine." [] synonym: "L-alpha-formylglycine" RELATED [ChEBI:] synonym: "2-Ammoniomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Aminomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "3-oxo-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11822 "KEGG COMPOUND" is_a: CHEBI:17740 relationship: is_conjugate_acid_of CHEBI:58671 is_a: CHEBI:20155 relationship: has_functional_parent CHEBI:16977 [Term] id: CHEBI:40893 name: 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C9H15N3O2." [] synonym: "(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE" RELATED [PDBeChem:] synonym: "Ala-TBODA" RELATED [ChEBI:] synonym: "(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one" RELATED [ChEBI:] synonym: "C9H15N3O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVDZDTVFUVTTDU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ATX "PDBeChem" is_a: CHEBI:46810 relationship: has_functional_parent CHEBI:16977 [Term] id: CHEBI:59565 name: N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine def: "The L-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." [] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-nitrophenyl phosphonobutanoyl L-alanine" RELATED [ChEBI:] synonym: "N-[4-(4-nitrophenylphospho)butyryl]-L-alanine" RELATED [ChEBI:] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11878955 "PubMed citation" xref: PDB:1KN2 "PDB" xref: Beilstein:9151197 "Beilstein Registry Number" relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:16977 is_a: CHEBI:59566 relationship: is_enantiomer_of CHEBI:45002 [Term] id: CHEBI:17115 name: L-serine alt_id: CHEBI:21387 alt_id: CHEBI:45597 alt_id: CHEBI:45440 alt_id: CHEBI:13167 alt_id: CHEBI:45677 alt_id: CHEBI:45590 alt_id: CHEBI:6301 alt_id: CHEBI:45451 def: "The L-enantiomer of serine." [] synonym: "L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(S)-serine" RELATED [ChemIDplus:] synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "SERINE" RELATED [PDBeChem:] synonym: "(S)-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "L-Serin" RELATED [ChEBI:] synonym: "Ser" RELATED [ChEBI:] synonym: "S" RELATED [ChEBI:] synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-3-Hydroxy-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Serine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2570 "Gmelin Registry Number" xref: ChEMBL:109413 "ChEMBL COMPOUND" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:56-45-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-45-1 "CAS Registry Number" xref: Beilstein:1721404 "Beilstein Registry Number" xref: PDBeChem:SER "PDBeChem" xref: KEGG COMPOUND:C00065 "KEGG COMPOUND" xref: KEGG COMPOUND:56-45-1 "CAS Registry Number" relationship: is_tautomer_of CHEBI:33384 relationship: is_enantiomer_of CHEBI:16523 relationship: is_conjugate_base_of CHEBI:32837 relationship: is_conjugate_acid_of CHEBI:32836 is_a: CHEBI:15705 is_a: CHEBI:17822 [Term] id: CHEBI:53084 name: N-(2,4-dinitrophenyl)-L-serine def: "An L-serine derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "N-(2,4-dinitrophenyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "DNP-Ser" RELATED [ChEBI:] synonym: "N-(2,4-Dinitrophenyl)-L-serine" EXACT [ChemIDplus:] synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBQZBOCQYMVLTC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1655-64-7 "CAS Registry Number" xref: Beilstein:2169458 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26649 relationship: has_part CHEBI:24712 is_a: CHEBI:33704 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:17115 [Term] id: CHEBI:16733 name: D-alpha-amino acid alt_id: CHEBI:20906 alt_id: CHEBI:13625 alt_id: CHEBI:4097 alt_id: CHEBI:12909 synonym: "D-alpha-amino acids" RELATED [ChEBI:] synonym: "D-alpha-amino acid" EXACT [ChEBI:] synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Amino acid" RELATED [KEGG COMPOUND:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00405 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:59871 relationship: is_conjugate_acid_of CHEBI:60895 is_a: CHEBI:33704 [Term] id: CHEBI:30001 name: D-selenocysteine def: "A selenocysteine that has formula C3H7NO2Se." [] synonym: "(2S)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Selenocystein" RELATED [ChEBI:] synonym: "D-Selenozystein" RELATED [ChEBI:] synonym: "D-selenocysteine" EXACT [JCBN:] synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6965000 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:16633 is_a: CHEBI:16733 is_a: CHEBI:9093 relationship: is_conjugate_base_of CHEBI:32751 relationship: is_conjugate_acid_of CHEBI:32747 [Term] id: CHEBI:32749 name: D-selenocysteinyl group synonym: "(2S)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteinyl" RELATED [JCBN:] synonym: "D-Sec-" RELATED [ChEBI:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32755 relationship: is_enantiomer_of CHEBI:32745 relationship: is_substituent_group_from CHEBI:30001 [Term] id: CHEBI:20899 name: D-alloisoleucine def: "An alloisoleucine that has formula C6H13NO2." [] synonym: "(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "D-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "allo-D-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1721794 "Beilstein Registry Number" xref: Gmelin:1317451 "Gmelin Registry Number" xref: ChemIDplus:1509-35-9 "CAS Registry Number" is_a: CHEBI:22359 is_a: CHEBI:16733 relationship: is_enantiomer_of CHEBI:43433 [Term] id: CHEBI:53125 name: Se-methyl-D-selenocysteine def: "A D-alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:996583 "ChEMBL COMPOUND" xref: Beilstein:6890226 "Beilstein Registry Number" is_a: CHEBI:9068 is_a: CHEBI:16733 relationship: is_enantiomer_of CHEBI:27812 relationship: is_conjugate_acid_of CHEBI:53129 relationship: is_conjugate_base_of CHEBI:53131 [Term] id: CHEBI:31882 name: N-methyl-D-aspartic acid alt_id: CHEBI:164776 def: "An aspartic acid derivative having an N-methyl substituent and D-configuration." [] synonym: "N-Methyl aspartic acid" RELATED [ChemIDplus:] synonym: "NMDA" RELATED [KEGG COMPOUND:] synonym: "Methyl aspartic acid" RELATED [ChemIDplus:] synonym: "N-Methylaspartate" RELATED [ChemIDplus:] synonym: "N-Methyl-D-aspartic acid" EXACT [KEGG COMPOUND:] synonym: "N-Methyl-D-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-methyl-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Methylamino-succinic acid" RELATED [ChEMBL:] synonym: "2-Methylamino-succinic acid" RELATED [ChEMBL:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724431 "Beilstein Registry Number" xref: ChemIDplus:6384-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C12269 "KEGG COMPOUND" xref: ChEMBL:2170646 "PubMed citation" xref: ChEMBL:3351864 "PubMed citation" xref: ChEMBL:10514280 "PubMed citation" xref: ChEMBL:9572889 "PubMed citation" xref: ChEMBL:1967316 "PubMed citation" xref: ChEMBL:8568805 "PubMed citation" xref: ChEMBL:10893301 "PubMed citation" is_a: CHEBI:16733 is_a: CHEBI:22661 relationship: has_role CHEBI:35942 [Term] id: CHEBI:55355 name: 7-chloro-D-tryptophan def: "A D-tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10168388 "Beilstein Registry Number" xref: Beilstein:5273438 "Beilstein Registry Number" is_a: CHEBI:55354 is_a: CHEBI:47997 relationship: is_enantiomer_of CHEBI:47356 is_a: CHEBI:16733 [Term] id: CHEBI:16176 name: D-ornithine alt_id: CHEBI:21066 alt_id: CHEBI:4220 alt_id: CHEBI:13006 def: "The D-enantiomer of ornithine." [] synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-ornithine" RELATED [ChEBI:] synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ornithine" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:266940 "ChEMBL COMPOUND" xref: Gmelin:431663 "Gmelin Registry Number" xref: Beilstein:1722297 "Beilstein Registry Number" xref: ChemIDplus:348-66-3 "CAS Registry Number" xref: KEGG COMPOUND:348-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00515 "KEGG COMPOUND" is_a: CHEBI:18257 relationship: is_enantiomer_of CHEBI:15729 relationship: is_conjugate_base_of CHEBI:57668 is_a: CHEBI:16733 [Term] id: CHEBI:64693 name: (3R)-3-methyl-D-ornithine def: "A D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5." [] synonym: "5-amino-D-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCN)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYUPFEBCCJWDJX-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22095926 "PubMed citation" xref: CiteXplore:21455182 "PubMed citation" is_a: CHEBI:24899 is_a: CHEBI:16733 relationship: is_conjugate_base_of CHEBI:64642 [Term] id: CHEBI:16998 name: D-phenylalanine alt_id: CHEBI:4224 alt_id: CHEBI:13007 alt_id: CHEBI:42207 alt_id: CHEBI:21067 def: "The D-enantiomer of phenylalanine." [] synonym: "phenylalanine D-form" RELATED [ChemIDplus:] synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "D-Phe" RELATED [ChEBI:] synonym: "D-PHENYLALANINE" EXACT [PDBeChem:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22397264 "PubMed citation" xref: DrugBank:DB02556 "DrugBank" xref: CiteXplore:22382026 "PubMed citation" xref: Gmelin:83219 "Gmelin Registry Number" xref: MetaCyc:CPD-216 "MetaCyc" xref: Reaxys:2804068 "Reaxys Registry Number" xref: Beilstein:2804068 "Beilstein Registry Number" xref: ChEMBL:453820 "ChEMBL COMPOUND" xref: ChemIDplus:673-06-3 "CAS Registry Number" xref: KEGG COMPOUND:673-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C02265 "KEGG COMPOUND" xref: PDBeChem:DPN "PDBeChem" relationship: is_enantiomer_of CHEBI:17295 relationship: is_conjugate_acid_of CHEBI:32494 relationship: is_conjugate_base_of CHEBI:32495 relationship: is_tautomer_of CHEBI:57981 is_a: CHEBI:28044 is_a: CHEBI:16733 [Term] id: CHEBI:32502 name: D-phenylalanino group synonym: "[(1R)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "D-phenylalanino" RELATED [JCBN:] synonym: "-D-Phe" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25986 relationship: is_enantiomer_of CHEBI:32501 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:32500 name: D-phenylalanyl group synonym: "(2R)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-phenylalanyl" RELATED [JCBN:] synonym: "D-Phe-" RELATED [JCBN:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:25987 relationship: is_enantiomer_of CHEBI:32496 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:16296 name: D-tryptophan alt_id: CHEBI:13028 alt_id: CHEBI:42206 alt_id: CHEBI:42157 alt_id: CHEBI:42235 alt_id: CHEBI:21110 alt_id: CHEBI:42297 alt_id: CHEBI:4257 def: "The D-enantiomer of tryptophan." [] synonym: "D-TRYPTOPHAN" EXACT [PDBeChem:] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-tryptophan" RELATED [ChemIDplus:] synonym: "D-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:86198 "Reaxys Registry Number" xref: CiteXplore:22156410 "PubMed citation" xref: ChEMBL:201009 "ChEMBL COMPOUND" xref: PDBeChem:DTR "PDBeChem" xref: HMDB:HMDB13609 "HMDB" xref: CiteXplore:22336999 "PubMed citation" xref: MetaCyc:D-TRYPTOPHAN "MetaCyc" xref: ChemIDplus:153-94-6 "CAS Registry Number" xref: Gmelin:83743 "Gmelin Registry Number" xref: Beilstein:86198 "Beilstein Registry Number" xref: DrugBank:DB03225 "DrugBank" xref: CiteXplore:21560237 "PubMed citation" xref: KEGG COMPOUND:153-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C00525 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16828 relationship: is_conjugate_acid_of CHEBI:32716 relationship: is_conjugate_base_of CHEBI:32717 relationship: is_tautomer_of CHEBI:57719 is_a: CHEBI:27897 is_a: CHEBI:16733 [Term] id: CHEBI:32718 name: D-tryptophyl group synonym: "D-tryptophyl" RELATED [JCBN:] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Trp-" RELATED [JCBN:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37899 relationship: is_enantiomer_of CHEBI:32706 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:32719 name: D-tryptophano group synonym: "D-tryptophano" RELATED [JCBN:] synonym: "-D-Trp" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-D-tryptophano" RELATED [ChEBI:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27165 relationship: is_enantiomer_of CHEBI:32708 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:32720 name: 1-D-tryptophano group synonym: "1-D-tryptophano" RELATED [JCBN:] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan-1-yl" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32731 relationship: is_enantiomer_of CHEBI:32710 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:28479 name: D-tyrosine alt_id: CHEBI:21111 alt_id: CHEBI:4258 alt_id: CHEBI:42299 def: "An optically active form of tyrosine having D-configuration." [] synonym: "D-Tyrosin" RELATED [ChEBI:] synonym: "D-Tyr" RELATED [ChEBI:] synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "(R)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "D-TYROSINE" EXACT [PDBeChem:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:713259 "ChEMBL COMPOUND" xref: Gmelin:603524 "Gmelin Registry Number" xref: Reaxys:2212157 "Reaxys Registry Number" xref: Beilstein:2212157 "Beilstein Registry Number" xref: MetaCyc:D-TYROSINE "MetaCyc" xref: ChemIDplus:556-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C06420 "KEGG COMPOUND" xref: KEGG COMPOUND:556-02-5 "CAS Registry Number" xref: PDBeChem:DTY "PDBeChem" relationship: is_enantiomer_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:32773 relationship: is_conjugate_base_of CHEBI:32775 relationship: is_tautomer_of CHEBI:58570 is_a: CHEBI:18186 is_a: CHEBI:16733 [Term] id: CHEBI:32778 name: D-tyrosyl group synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tyr-" RELATED [JCBN:] synonym: "D-tyrosyl" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37898 relationship: is_enantiomer_of CHEBI:32764 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:32779 name: D-tyrosino group synonym: "-D-Tyr" RELATED [JCBN:] synonym: "D-tyrosino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27178 relationship: is_enantiomer_of CHEBI:46857 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:32780 name: D-tyrosin-O(4)-yl group synonym: "4-[(2R)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32788 relationship: is_enantiomer_of CHEBI:32768 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:32770 name: 3-fluoro-D-tyrosine def: "An organofluorine compound that has formula C9H10FNO3." [] synonym: "D-3-fluorotyrosine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluoro-D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64024-06-2 "CAS Registry Number" xref: Beilstein:3204803 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28479 is_a: CHEBI:37143 [Term] id: CHEBI:17364 name: D-aspartic acid alt_id: CHEBI:20920 alt_id: CHEBI:4108 def: "The D-enantiomer of aspartic acid." [] synonym: "(2R)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Asparaginsaeure" RELATED [ChEBI:] synonym: "(R)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "(R)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid D-form" RELATED [ChemIDplus:] synonym: "D-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:602084 "Gmelin Registry Number" xref: Reaxys:1723529 "Reaxys Registry Number" xref: CiteXplore:19860889 "PubMed citation" xref: CiteXplore:17118457 "PubMed citation" xref: Beilstein:1723529 "Beilstein Registry Number" xref: ChEMBL:138933 "ChEMBL COMPOUND" xref: HMDB:HMDB06483 "HMDB" xref: PDBeChem:DAS "PDBeChem" xref: CiteXplore:11419736 "PubMed citation" xref: NIST Chemistry WebBook:1783-96-6 "CAS Registry Number" xref: MetaCyc:CPD-302 "MetaCyc" xref: CiteXplore:17407322 "PubMed citation" xref: ChemIDplus:1783-96-6 "CAS Registry Number" xref: KEGG COMPOUND:C00402 "KEGG COMPOUND" xref: KEGG COMPOUND:1783-96-6 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17053 is_a: CHEBI:22660 is_a: CHEBI:16733 relationship: is_conjugate_acid_of CHEBI:29990 [Term] id: CHEBI:32468 name: D-aspartoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "D-aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22663 relationship: is_enantiomer_of CHEBI:32464 relationship: is_substituent_group_from CHEBI:17364 [Term] id: CHEBI:16398 name: D-threonine alt_id: CHEBI:42196 alt_id: CHEBI:45935 alt_id: CHEBI:42146 alt_id: CHEBI:13027 alt_id: CHEBI:45990 alt_id: CHEBI:42224 alt_id: CHEBI:21107 alt_id: CHEBI:4254 def: "An optically active form of threonine having D-configuration." [] synonym: "D-THREONINE" EXACT [PDBeChem:] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [HMDB:] synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "D-Threonin" RELATED [ChEBI:] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-Threonine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:632-20-2 "CAS Registry Number" xref: PDBeChem:DTH "PDBeChem" xref: HMDB:HMDB13775 "HMDB" xref: ChemIDplus:1721643 "Beilstein Registry Number" xref: Beilstein:4656043 "Beilstein Registry Number" xref: Gmelin:874136 "Gmelin Registry Number" xref: Reaxys:1721643 "Reaxys Registry Number" xref: CiteXplore:17081141 "PubMed citation" xref: KEGG COMPOUND:C00820 "KEGG COMPOUND" xref: KEGG COMPOUND:632-20-2 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16857 relationship: is_conjugate_acid_of CHEBI:32827 relationship: is_conjugate_base_of CHEBI:32828 relationship: is_tautomer_of CHEBI:57757 is_a: CHEBI:26986 is_a: CHEBI:16733 [Term] id: CHEBI:32829 name: D-threonyl group synonym: "(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Thr-" RELATED [JCBN:] synonym: "D-threonyl" RELATED [JCBN:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37900 relationship: is_enantiomer_of CHEBI:32823 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:32830 name: D-threonino group synonym: "D-threonino" RELATED [JCBN:] synonym: "[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Thr" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26988 relationship: is_substituent_group_from CHEBI:16398 relationship: is_enantiomer_of CHEBI:32824 [Term] id: CHEBI:32831 name: D-threonin-O(3)-yl group synonym: "[(1S,2R)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonin-O(3)-yl" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26985 relationship: is_enantiomer_of CHEBI:32825 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:27730 name: D-isoleucine alt_id: CHEBI:21044 alt_id: CHEBI:4201 alt_id: CHEBI:42091 def: "An isoleucine that has formula C6H13NO2." [] synonym: "D-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "D-Isoleucine" EXACT [KEGG COMPOUND:] synonym: "(R)-2-Amino-(S)-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-ISOLEUCINE" EXACT [PDBeChem:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721793 "Beilstein Registry Number" xref: Gmelin:278733 "Gmelin Registry Number" xref: ChemIDplus:319-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C06418 "KEGG COMPOUND" xref: PDBeChem:DIL "PDBeChem" relationship: is_enantiomer_of CHEBI:17191 relationship: is_conjugate_base_of CHEBI:32609 relationship: is_conjugate_acid_of CHEBI:32608 is_a: CHEBI:24898 is_a: CHEBI:16733 [Term] id: CHEBI:32611 name: D-isoleucino group synonym: "[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Ile" RELATED [JCBN:] synonym: "D-isoleucino" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32614 relationship: is_substituent_group_from CHEBI:27730 relationship: is_enantiomer_of CHEBI:32607 [Term] id: CHEBI:32610 name: D-isoleucyl group synonym: "D-Ile-" RELATED [JCBN:] synonym: "D-isoleucyl" RELATED [JCBN:] synonym: "(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37905 relationship: is_enantiomer_of CHEBI:32606 relationship: is_substituent_group_from CHEBI:27730 [Term] id: CHEBI:28225 name: D-leucine alt_id: CHEBI:41908 alt_id: CHEBI:4202 alt_id: CHEBI:21045 def: "A leucine that has formula C6H13NO2." [] synonym: "(R)-(-)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "D-Leuzin" RELATED [ChEBI:] synonym: "D-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "D-Leucin" RELATED [ChEBI:] synonym: "(R)-leucine" RELATED [ChemIDplus:] synonym: "D-LEUCINE" EXACT [PDBeChem:] synonym: "D-Leucine" EXACT [KEGG COMPOUND:] synonym: "D-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:328-38-1 "CAS Registry Number" xref: NIST Chemistry WebBook:328-38-1 "CAS Registry Number" xref: Beilstein:1721721 "Beilstein Registry Number" xref: Gmelin:82675 "Gmelin Registry Number" xref: ChEMBL:794608 "ChEMBL COMPOUND" xref: PDBeChem:DLE "PDBeChem" xref: KEGG COMPOUND:328-38-1 "CAS Registry Number" xref: KEGG COMPOUND:C01570 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15603 relationship: is_conjugate_acid_of CHEBI:32623 relationship: is_conjugate_base_of CHEBI:32624 is_a: CHEBI:25017 is_a: CHEBI:16733 [Term] id: CHEBI:32626 name: D-leucino group synonym: "-D-Leu" RELATED [JCBN:] synonym: "D-leucino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32629 relationship: is_substituent_group_from CHEBI:28225 relationship: is_enantiomer_of CHEBI:32622 [Term] id: CHEBI:32625 name: D-leucyl group synonym: "D-Leu-" RELATED [JCBN:] synonym: "(2R)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-leucyl" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37904 relationship: is_enantiomer_of CHEBI:32621 relationship: is_substituent_group_from CHEBI:28225 [Term] id: CHEBI:27477 name: D-valine alt_id: CHEBI:21112 alt_id: CHEBI:4261 def: "The D-enantiomer of valine." [] synonym: "(R)-valine" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "D-Valin" RELATED [ChEBI:] synonym: "D-Valine" EXACT [KEGG COMPOUND:] synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:640-68-6 "CAS Registry Number" xref: ChEMBL:794748 "ChEMBL COMPOUND" xref: Beilstein:1721135 "Beilstein Registry Number" xref: Reaxys:1721135 "Reaxys Registry Number" xref: ChemIDplus:640-68-6 "CAS Registry Number" xref: PDBeChem:DVA "PDBeChem" xref: Gmelin:82413 "Gmelin Registry Number" xref: MetaCyc:CPD-3642 "MetaCyc" xref: KEGG COMPOUND:C06417 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16414 relationship: is_conjugate_acid_of CHEBI:32855 relationship: is_conjugate_base_of CHEBI:32856 is_a: CHEBI:27266 is_a: CHEBI:16733 [Term] id: CHEBI:32857 name: D-valyl group synonym: "D-Val-" RELATED [JCBN:] synonym: "D-valyl" RELATED [JCBN:] synonym: "(2R)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37897 relationship: is_enantiomer_of CHEBI:32853 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:32858 name: D-valino group synonym: "D-valino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Val" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27268 relationship: is_enantiomer_of CHEBI:32854 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:7960 name: penicillenic acid def: "A compound formed spontaneously from a penicillin in aqueous solution via a rearrangement which involves fission of the beta-lactam ring, formation of an oxazolone ring and cleavage of the thiazolidine ring to generate a free sulfhydryl group." [] synonym: "Penicillenic acid" EXACT [KEGG COMPOUND:] synonym: "penicillenic acids" RELATED [ChEBI:] synonym: "C9H11N2O4SR" RELATED FORMULA [ChEBI:] synonym: "[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C([*])OC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11747 "KEGG COMPOUND" xref: CiteXplore:13720937 "PubMed citation" is_a: CHEBI:46812 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:27477 [Term] id: CHEBI:60209 name: benzylpenicillenic acid def: "A penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring." [] synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIWOHWWPXKJMS-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3264-88-8 "CAS Registry Number" xref: Beilstein:42406 "Beilstein Registry Number" xref: CiteXplore:13720937 "PubMed citation" is_a: CHEBI:7960 relationship: is_conjugate_acid_of CHEBI:60541 [Term] id: CHEBI:60168 name: PNCMB def: "An arylmercury compound sonsisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury." [] synonym: "{N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-(sulfanyl-kappaS)-L-valinato}(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chloromercuribenzoate derivative of penicillenic acid" RELATED [ChEBI:] synonym: "p-chloromercuribenzoate derivative of benzylpenicillenic acid" RELATED [ChEBI:] synonym: "C23H22HgN2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.C7H5O2.Hg/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6;/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20);2-5H,(H,8,9);/q;;+1/p-1/t13-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJWKVPCQNGYNOT-FFXKMJQXSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13720937 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:22648 is_a: CHEBI:60209 [Term] id: CHEBI:15570 name: D-alanine alt_id: CHEBI:10840 alt_id: CHEBI:41877 alt_id: CHEBI:41848 alt_id: CHEBI:12899 alt_id: CHEBI:41756 alt_id: CHEBI:41798 alt_id: CHEBI:4087 alt_id: CHEBI:20893 def: "The D-enantiomer of alanine." [] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "D-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(R)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "D-Alanin" RELATED [ChEBI:] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI:] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Alanine" EXACT [KEGG COMPOUND:] synonym: "D-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22313760 "PubMed citation" xref: Reaxys:1720249 "Reaxys Registry Number" xref: HMDB:HMDB01310 "HMDB" xref: ChEMBL:204181 "ChEMBL COMPOUND" xref: PDBeChem:DAL "PDBeChem" xref: CiteXplore:22075031 "PubMed citation" xref: Gmelin:82157 "Gmelin Registry Number" xref: MetaCyc:D-ALANINE "MetaCyc" xref: Beilstein:1720249 "Beilstein Registry Number" xref: ChemIDplus:338-69-2 "CAS Registry Number" xref: NIST Chemistry WebBook:338-69-2 "CAS Registry Number" xref: CiteXplore:22123251 "PubMed citation" xref: CiteXplore:22005737 "PubMed citation" xref: KEGG COMPOUND:C00133 "KEGG COMPOUND" xref: KEGG COMPOUND:338-69-2 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16977 relationship: is_conjugate_base_of CHEBI:32436 relationship: is_conjugate_acid_of CHEBI:32435 relationship: is_tautomer_of CHEBI:57416 is_a: CHEBI:16733 is_a: CHEBI:16449 [Term] id: CHEBI:32438 name: D-alanino group synonym: "D-alanino" RELATED [JCBN:] synonym: "-D-Ala" RELATED [JCBN:] synonym: "[(1R)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22279 relationship: is_enantiomer_of CHEBI:32434 relationship: is_substituent_group_from CHEBI:15570 [Term] id: CHEBI:32437 name: D-alanyl group synonym: "(2R)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanyl" RELATED [JCBN:] synonym: "D-Ala-" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22280 relationship: is_enantiomer_of CHEBI:32433 relationship: is_substituent_group_from CHEBI:15570 [Term] id: CHEBI:16439 name: N-(carboxymethyl)-D-alanine alt_id: CHEBI:7096 alt_id: CHEBI:21481 alt_id: CHEBI:12436 def: "A derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen." [] synonym: "N-(carboxymethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Carboxymethyl)-D-alanine" EXACT [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYUPSBLFPTWJLC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03790 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15570 relationship: is_conjugate_acid_of CHEBI:57773 is_a: CHEBI:22278 [Term] id: CHEBI:30886 name: D-lupinic acid def: "A purine that has formula C13H18N6O3." [] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-YPNJUMGQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3596363 "Beilstein Registry Number" is_a: CHEBI:26401 relationship: has_functional_parent CHEBI:15570 [Term] id: CHEBI:45002 name: N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine alt_id: CHEBI:44855 alt_id: CHEBI:45000 def: "The D-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." [] synonym: "N-[4-(4-nitrophenylphospho)butyryl]-D-alanine" RELATED [ChEBI:] synonym: "p-nitrophenyl phosphonobutanoyl D-alanine" RELATED [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE" RELATED [PDBeChem:] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11878955 "PubMed citation" xref: Beilstein:9151198 "Beilstein Registry Number" xref: PDB:1KN4 "PDB" xref: PDBeChem:PDE "PDBeChem" relationship: has_functional_parent CHEBI:15570 relationship: has_role CHEBI:53000 is_a: CHEBI:59566 relationship: is_enantiomer_of CHEBI:59565 [Term] id: CHEBI:15816 name: D-arginine alt_id: CHEBI:20917 alt_id: CHEBI:41855 alt_id: CHEBI:12917 alt_id: CHEBI:4106 def: "A D-alpha-amino acid that is the D-isomer of arginine." [] synonym: "D-Arginin" RELATED [ChEBI:] synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22518022 "PubMed citation" xref: CiteXplore:19651461 "PubMed citation" xref: ChEMBL:456312 "ChEMBL COMPOUND" xref: ChemIDplus:157-06-2 "CAS Registry Number" xref: Beilstein:1725412 "Beilstein Registry Number" xref: Reaxys:1725412 "Reaxys Registry Number" xref: NIST Chemistry WebBook:157-06-2 "CAS Registry Number" xref: HMDB:HMDB03416 "HMDB" xref: MetaCyc:CPD-220 "MetaCyc" xref: CiteXplore:15540275 "PubMed citation" xref: CiteXplore:15723827 "PubMed citation" xref: Gmelin:364938 "Gmelin Registry Number" xref: CiteXplore:16912865 "PubMed citation" xref: PDBeChem:DAR "PDBeChem" xref: KEGG COMPOUND:157-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C00792 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16467 relationship: is_conjugate_base_of CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:32688 relationship: has_role CHEBI:65053 is_a: CHEBI:16733 is_a: CHEBI:29016 [Term] id: CHEBI:32691 name: D-arginyl group synonym: "D-Arg-" RELATED [JCBN:] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arginyl" RELATED [JCBN:] synonym: "(2R)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22619 relationship: is_enantiomer_of CHEBI:32684 relationship: is_substituent_group_from CHEBI:15816 [Term] id: CHEBI:32694 name: N(omega)-D-arginino group synonym: "N'-[(4R)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-D-arginino" RELATED [JCBN:] synonym: "N'-[(4R)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22618 relationship: is_substituent_group_from CHEBI:15816 relationship: is_enantiomer_of CHEBI:32686 [Term] id: CHEBI:32693 name: N(2)-D-arginino group synonym: "-D-Arg" RELATED [JCBN:] synonym: "N(alpha)-D-arginino" RELATED [ChEBI:] synonym: "N(2)-D-arginino" RELATED [JCBN:] synonym: "[(1R)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32698 relationship: is_substituent_group_from CHEBI:15816 relationship: is_enantiomer_of CHEBI:32685 [Term] id: CHEBI:15966 name: D-glutamic acid alt_id: CHEBI:4183 alt_id: CHEBI:21023 def: "An optically active form of glutamic acid having D-configuration." [] synonym: "D-Glutaminsaeure" RELATED [ChEBI:] synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "glutamic acid D-form" RELATED [ChemIDplus:] synonym: "D-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "D-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723800 "Beilstein Registry Number" xref: HMDB:HMDB03339 "HMDB" xref: MetaCyc:D-GLT "MetaCyc" xref: Reaxys:1723800 "Reaxys Registry Number" xref: Gmelin:201189 "Gmelin Registry Number" xref: ChemIDplus:6893-26-1 "CAS Registry Number" xref: NIST Chemistry WebBook:6893-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00217 "KEGG COMPOUND" xref: KEGG COMPOUND:6893-26-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16015 is_a: CHEBI:16733 is_a: CHEBI:18237 relationship: is_conjugate_acid_of CHEBI:29986 [Term] id: CHEBI:32481 name: D-glutamoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "D-glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24322 relationship: is_enantiomer_of CHEBI:32475 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32482 name: D-glutamo group synonym: "D-glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Glu" RELATED [IUPAC:] synonym: "[(1R)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24321 relationship: is_enantiomer_of CHEBI:46854 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32479 name: D-alpha-glutamyl group synonym: "(2R)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "D-glutam-1-yl" RELATED [IUPAC:] synonym: "D-Glu-" RELATED [JCBN:] synonym: "D-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22453 relationship: is_enantiomer_of CHEBI:46855 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32480 name: D-gamma-glutamyl group synonym: "D-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "D-glutam-5-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24190 relationship: is_enantiomer_of CHEBI:32474 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:49085 name: N-acyl-D-glutamic acid synonym: "N-acyl-D-glutamic acids" RELATED [ChEBI:] synonym: "N-acyl-D-glutamic acid" EXACT [ChEBI:] synonym: "N-acyl-D-glutamic acid" EXACT [UniProt:] synonym: "C6H8NO5R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15966 is_a: CHEBI:15778 relationship: is_conjugate_acid_of CHEBI:49084 is_a: CHEBI:18237 is_a: CHEBI:16733 [Term] id: CHEBI:17061 name: D-glutamine alt_id: CHEBI:21024 alt_id: CHEBI:4184 alt_id: CHEBI:12980 def: "The D-enantiomer of glutamine." [] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glutamin" RELATED [ChEBI:] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "D-Glutamine" EXACT [KEGG COMPOUND:] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7197365 "PubMed citation" xref: Beilstein:1723796 "Beilstein Registry Number" xref: Gmelin:1318700 "Gmelin Registry Number" xref: MetaCyc:GLUTAMIDE "MetaCyc" xref: CiteXplore:22291598 "PubMed citation" xref: Reaxys:1723796 "Reaxys Registry Number" xref: PDBeChem:DGN "PDBeChem" xref: CiteXplore:21048866 "PubMed citation" xref: Patent:WO2011109119 "Patent" xref: CiteXplore:3697715 "PubMed citation" xref: ChEMBL:794557 "ChEMBL COMPOUND" xref: ChemIDplus:5959-95-5 "CAS Registry Number" xref: HMDB:HMDB03423 "HMDB" xref: CiteXplore:21182880 "PubMed citation" xref: KEGG COMPOUND:5959-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C00819 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18050 relationship: is_conjugate_acid_of CHEBI:32672 relationship: is_conjugate_base_of CHEBI:32673 is_a: CHEBI:16733 is_a: CHEBI:28300 [Term] id: CHEBI:32674 name: D-glutaminyl group synonym: "(2R)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutaminyl" RELATED [JCBN:] synonym: "D-Gln-" RELATED [JCBN:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24320 relationship: is_enantiomer_of CHEBI:32667 relationship: is_substituent_group_from CHEBI:17061 [Term] id: CHEBI:32675 name: N(2)-D-glutamino group synonym: "N(2)-D-glutamino" RELATED [JCBN:] synonym: "N(alpha)-D-glutamino" RELATED [ChEBI:] synonym: "[(1R)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Gln" RELATED [ChEBI:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21816 relationship: is_substituent_group_from CHEBI:17061 relationship: is_enantiomer_of CHEBI:32668 [Term] id: CHEBI:32676 name: N(5)-D-glutamino group synonym: "(4R)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-D-glutamino" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21847 relationship: is_substituent_group_from CHEBI:17061 relationship: is_enantiomer_of CHEBI:32669 [Term] id: CHEBI:58000 name: D-glutamine zwitterion def: "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2R)-5-amino-2-ammonio-5-oxopentanoate" RELATED [ChEBI:] synonym: "(2R)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 is_a: CHEBI:17061 [Term] id: CHEBI:27947 name: D-histidine alt_id: CHEBI:21039 alt_id: CHEBI:42063 alt_id: CHEBI:4197 def: "An optically active form of histidine having D-configuration." [] synonym: "D-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Histidin" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-HISTIDINE" EXACT [PDBeChem:] synonym: "D-Histidine" EXACT [KEGG COMPOUND:] synonym: "(R)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:351-50-8 "CAS Registry Number" xref: Reaxys:84089 "Reaxys Registry Number" xref: ChEMBL:267623 "ChEMBL COMPOUND" xref: Beilstein:84089 "Beilstein Registry Number" xref: Gmelin:83043 "Gmelin Registry Number" xref: MetaCyc:CPD-12151 "MetaCyc" xref: PDBeChem:DHI "PDBeChem" xref: KEGG COMPOUND:351-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C06419 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15971 relationship: is_conjugate_acid_of CHEBI:32523 relationship: is_conjugate_base_of CHEBI:32526 is_a: CHEBI:16733 is_a: CHEBI:27570 [Term] id: CHEBI:32518 name: N(2)-D-histidino group synonym: "-D-His" RELATED [JCBN:] synonym: "N(2)-D-histidino" RELATED [JCBN:] synonym: "N(alpha)-D-histidino" RELATED [ChEBI:] synonym: "[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:24601 relationship: is_enantiomer_of CHEBI:32515 [Term] id: CHEBI:32520 name: N(pros)-D-histidino group synonym: "N-pros-D-histidino" RELATED [JCBN:] synonym: "N(pros)-D-histidino" RELATED [JCBN:] synonym: "5-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:32533 relationship: is_enantiomer_of CHEBI:32516 [Term] id: CHEBI:32521 name: N(tele)-D-histidino group synonym: "4-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N(tele)-D-histidino" RELATED [JCBN:] synonym: "N-tele-D-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:32534 relationship: is_enantiomer_of CHEBI:32517 [Term] id: CHEBI:32522 name: D-histidyl group synonym: "D-His-" RELATED [JCBN:] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37906 relationship: is_enantiomer_of CHEBI:32514 relationship: is_substituent_group_from CHEBI:27947 [Term] id: CHEBI:16313 name: D-proline alt_id: CHEBI:4226 alt_id: CHEBI:42012 alt_id: CHEBI:42129 alt_id: CHEBI:21070 alt_id: CHEBI:13008 alt_id: CHEBI:42213 alt_id: CHEBI:45156 def: "The D-enantiomer of proline." [] synonym: "D-PROLINE" EXACT [PDBeChem:] synonym: "D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "D-Prolin" RELATED [ChEBI:] synonym: "(R)-2-Carboxypyrrolidine" RELATED [HMDB:] synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "D-Proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80811 "Beilstein Registry Number" xref: HMDB:HMDB03411 "HMDB" xref: Wikipedia:D-proline "Wikipedia" xref: CiteXplore:20959625 "PubMed citation" xref: CiteXplore:19023642 "PubMed citation" xref: CiteXplore:20023020 "PubMed citation" xref: CiteXplore:22479580 "PubMed citation" xref: ChemIDplus:344-25-2 "CAS Registry Number" xref: CiteXplore:22475019 "PubMed citation" xref: Gmelin:833984 "Gmelin Registry Number" xref: Reaxys:80811 "Reaxys Registry Number" xref: ChEMBL:226727 "ChEMBL COMPOUND" xref: CiteXplore:21374575 "PubMed citation" xref: PDBeChem:DPR "PDBeChem" xref: CiteXplore:21563681 "PubMed citation" xref: DrugBank:DB02853 "DrugBank" xref: MetaCyc:D-PROLINE "MetaCyc" xref: KEGG COMPOUND:344-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C00763 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17203 relationship: is_conjugate_base_of CHEBI:32868 relationship: is_conjugate_acid_of CHEBI:32867 relationship: is_tautomer_of CHEBI:57726 is_a: CHEBI:16733 is_a: CHEBI:26271 [Term] id: CHEBI:32869 name: D-prolyl group synonym: "D-prolyl" RELATED [JCBN:] synonym: "D-Pro-" RELATED [ChEBI:] synonym: "(2R)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:26274 relationship: is_enantiomer_of CHEBI:32865 relationship: is_substituent_group_from CHEBI:16313 [Term] id: CHEBI:32870 name: D-prolino group synonym: "(2R)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-prolino" RELATED [JCBN:] synonym: "-D-Pro" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16313 is_a: CHEBI:32873 relationship: is_enantiomer_of CHEBI:32866 [Term] id: CHEBI:16924 name: 5-oxo-D-proline alt_id: CHEBI:2112 alt_id: CHEBI:12152 alt_id: CHEBI:20618 def: "The D-enantiomer of 5-oxoproline." [] synonym: "(2R)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "D-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "D-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-D-proline" EXACT [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4042-36-8 "CAS Registry Number" xref: Beilstein:82133 "Beilstein Registry Number" xref: Gmelin:1473408 "Gmelin Registry Number" xref: KEGG COMPOUND:C02237 "KEGG COMPOUND" xref: KEGG COMPOUND:4042-36-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:18183 relationship: has_functional_parent CHEBI:16313 relationship: is_conjugate_acid_of CHEBI:57948 is_a: CHEBI:16010 [Term] id: CHEBI:16523 name: D-serine alt_id: CHEBI:13019 alt_id: CHEBI:42262 alt_id: CHEBI:4245 alt_id: CHEBI:21090 alt_id: CHEBI:143888 def: "The R-enantiomer of serine." [] synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI:] synonym: "D-Serin" RELATED [ChEBI:] synonym: "D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-SERINE" EXACT [PDBeChem:] synonym: "D-Serine" EXACT [KEGG COMPOUND:] synonym: "(R)-2-Amino-3-hydroxy-propionic acid" RELATED [ChEMBL:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721403 "Beilstein Registry Number" xref: NIST Chemistry WebBook:312-84-5 "CAS Registry Number" xref: Gmelin:1041392 "Gmelin Registry Number" xref: ChemIDplus:312-84-5 "CAS Registry Number" xref: PDBeChem:DSN "PDBeChem" xref: KEGG COMPOUND:C00740 "KEGG COMPOUND" xref: KEGG COMPOUND:312-84-5 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17115 relationship: is_tautomer_of CHEBI:35247 relationship: is_conjugate_base_of CHEBI:32841 relationship: is_conjugate_acid_of CHEBI:32840 is_a: CHEBI:16733 is_a: CHEBI:17822 [Term] id: CHEBI:32843 name: D-serino group synonym: "-D-Ser" RELATED [JCBN:] synonym: "D-serino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32847 relationship: is_enantiomer_of CHEBI:32839 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:32842 name: D-seryl group synonym: "D-seryl" RELATED [JCBN:] synonym: "(2R)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ser-" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37901 relationship: is_enantiomer_of CHEBI:32838 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:15428 name: glycine alt_id: CHEBI:24368 alt_id: CHEBI:42964 alt_id: CHEBI:10792 alt_id: CHEBI:5460 alt_id: CHEBI:14344 def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." [] synonym: "glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hgly" RELATED [IUPAC:] synonym: "H2N-CH2-COOH" RELATED [IUPAC:] synonym: "Glycin" RELATED [ChemIDplus:] synonym: "Glycocoll" RELATED [ChemIDplus:] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoethanoic acid" RELATED [JCBN:] synonym: "Glyzin" RELATED [ChEBI:] synonym: "Aminoessigsaeure" RELATED [ChEBI:] synonym: "Glykokoll" RELATED [ChEBI:] synonym: "Leimzucker" RELATED [ChemIDplus:] synonym: "G" RELATED [ChEBI:] synonym: "aminoethanoic acid" RELATED [ChEBI:] synonym: "GLYCINE" EXACT [PDBeChem:] synonym: "Gly" RELATED [KEGG COMPOUND:] synonym: "Aminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Glycine" EXACT [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16151895 "PubMed citation" xref: CiteXplore:11542461 "PubMed citation" xref: CiteXplore:18593588 "PubMed citation" xref: CiteXplore:17154252 "PubMed citation" xref: CiteXplore:15710237 "PubMed citation" xref: CiteXplore:22044190 "PubMed citation" xref: Wikipedia:Glycine "Wikipedia" xref: CiteXplore:18816054 "PubMed citation" xref: CiteXplore:16998855 "PubMed citation" xref: CiteXplore:12770151 "PubMed citation" xref: CiteXplore:15331688 "PubMed citation" xref: CiteXplore:12754315 "PubMed citation" xref: CiteXplore:17582620 "PubMed citation" xref: CiteXplore:19028609 "PubMed citation" xref: CiteXplore:22079563 "PubMed citation" xref: NIST Chemistry WebBook:56-40-6 "CAS Registry Number" xref: KEGG DRUG:D00011 "KEGG DRUG" xref: CiteXplore:15388434 "PubMed citation" xref: CiteXplore:16105183 "PubMed citation" xref: CiteXplore:18840508 "PubMed citation" xref: CiteXplore:19526731 "PubMed citation" xref: CiteXplore:17383967 "PubMed citation" xref: ChEMBL:144010 "ChEMBL COMPOUND" xref: Gmelin:1808 "Gmelin Registry Number" xref: DrugBank:DB00145 "DrugBank" xref: CiteXplore:16444815 "PubMed citation" xref: CiteXplore:19120667 "PubMed citation" xref: CiteXplore:22234938 "PubMed citation" xref: CiteXplore:22434786 "PubMed citation" xref: PDBeChem:GLY "PDBeChem" xref: ChemIDplus:56-40-6 "CAS Registry Number" xref: Reaxys:635782 "Reaxys Registry Number" xref: CiteXplore:16901953 "PubMed citation" xref: CiteXplore:16664855 "PubMed citation" xref: Beilstein:635782 "Beilstein Registry Number" xref: CiteXplore:19916621 "PubMed citation" xref: CiteXplore:12921899 "PubMed citation" xref: CiteXplore:18079355 "PubMed citation" xref: CiteXplore:19924257 "PubMed citation" xref: CiteXplore:19544666 "PubMed citation" xref: CiteXplore:21751272 "PubMed citation" xref: CiteXplore:10930630 "PubMed citation" xref: HMDB:HMDB00123 "HMDB" xref: MetaCyc:GLY "MetaCyc" xref: CiteXplore:11019925 "PubMed citation" xref: CiteXplore:19449910 "PubMed citation" xref: CiteXplore:16918424 "PubMed citation" xref: CiteXplore:18396796 "PubMed citation" xref: CiteXplore:19738917 "PubMed citation" xref: CiteXplore:16214212 "PubMed citation" xref: CiteXplore:22401276 "PubMed citation" xref: CiteXplore:11174716 "PubMed citation" xref: CiteXplore:12631515 "PubMed citation" xref: CiteXplore:18440992 "PubMed citation" xref: CiteXplore:16986325 "PubMed citation" xref: CiteXplore:16417482 "PubMed citation" xref: CiteXplore:11806864 "PubMed citation" xref: CiteXplore:17970719 "PubMed citation" xref: CiteXplore:22293292 "PubMed citation" xref: KEGG COMPOUND:56-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C00037 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32507 relationship: is_conjugate_acid_of CHEBI:32508 relationship: is_tautomer_of CHEBI:57305 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:62868 relationship: has_role CHEBI:64570 relationship: has_role CHEBI:64571 relationship: has_role CHEBI:25512 [Term] id: CHEBI:38048 name: alpha-hydroxyglycine def: "A hydroxy-amino acid that has formula C2H5NO3." [] synonym: "amino(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyglycine" RELATED [ChEBI:] synonym: "aminohydroxyacetic acid" RELATED [ChemIDplus:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "NC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHWLPDIRXJCEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1811706 "Beilstein Registry Number" xref: ChemIDplus:4746-62-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:24662 [Term] id: CHEBI:38049 name: N-hydroxyglycine def: "A N-hydroxy amino acid that has formula C2H5NO3." [] synonym: "(hydroxyamino)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyaminoacetic acid" RELATED [ChemIDplus:] synonym: "N-hydroxyglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxylamino acetic acid" RELATED [ChemIDplus:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "ONCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPWGWQRXHVJJRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3545-78-6 "CAS Registry Number" xref: Beilstein:1743147 "Beilstein Registry Number" xref: ChEMBL:1160299 "ChEMBL COMPOUND" is_a: CHEBI:50760 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:39063 name: N-tris(hydroxymethyl)methylglycine def: "A Good's buffer substance, pKa = 8.15 at 20 degreeC." [] synonym: "N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(tri(hydroxymethyl)methyl)glycine" RELATED [ChemIDplus:] synonym: "Tricine" RELATED [ChemIDplus:] synonym: "N-tris(hydroxymethyl)methylglycine" EXACT [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)(CO)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEQKRHFRPICQDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5704-04-1 "CAS Registry Number" xref: Beilstein:1937804 "Beilstein Registry Number" xref: Gmelin:3688 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:9754 relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:46760 relationship: is_tautomer_of CHEBI:46759 [Term] id: CHEBI:15620 name: N-ethylglycine alt_id: CHEBI:7267 alt_id: CHEBI:10898 def: "A glycine derivative that has formula C4H9NO2." [] synonym: "N-ethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "EtGly" RELATED [ChEBI:] synonym: "N-Ethylglycine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1041563 "Beilstein Registry Number" xref: KEGG COMPOUND:C11735 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:24373 relationship: is_tautomer_of CHEBI:57440 [Term] id: CHEBI:50418 name: 4-hydroxyphenylglycine def: "A glycine molecule carrying a 4-hydroxyphenyl substituent." [] synonym: "para-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:] synonym: "amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PHPG" RELATED [ChEBI:] synonym: "p-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:315864 "ChEMBL COMPOUND" xref: Beilstein:513130 "Beilstein Registry Number" is_a: CHEBI:24662 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:15695 name: D-4-hydroxyphenylglycine alt_id: CHEBI:42712 alt_id: CHEBI:12887 alt_id: CHEBI:4084 alt_id: CHEBI:41895 def: "The D-enantiomer of 4-hydroxyphenylglycine." [] synonym: "D-N-(4-Hydroxyphenyl)glycine" RELATED [ChemIDplus:] synonym: "(2R)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-Amino-4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "4-HYDROXYPHENYLGLYCINE" RELATED [PDBeChem:] synonym: "(2R)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "D-4-Hydroxyphenylglycine" EXACT [KEGG COMPOUND:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22818-40-2 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" xref: PDBeChem:GHP "PDBeChem" xref: KEGG COMPOUND:C03493 "KEGG COMPOUND" xref: KEGG COMPOUND:22818-40-2 "CAS Registry Number" xref: PDBeChem:DGH "PDBeChem" is_a: CHEBI:50418 relationship: is_tautomer_of CHEBI:57475 [Term] id: CHEBI:31755 name: L-4-hydroxyphenylglycine def: "A 4-hydroxyphenylglycine that has formula C8H9NO3." [] synonym: "(2S)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12323 "KEGG COMPOUND" xref: Beilstein:3589845 "Beilstein Registry Number" is_a: CHEBI:50418 [Term] id: CHEBI:9008 name: salicyluric acid def: "A N-acyl-amino acid that has formula C9H9NO4." [] synonym: "Salicyluric acid" EXACT [KEGG COMPOUND:] synonym: "o-Hydroxyhippuric acid" RELATED [ChemIDplus:] synonym: "Salicylurate" RELATED [KEGG COMPOUND:] synonym: "(2-hydroxybenzamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-Hydroxybenzoyl)-glycine" RELATED [KEGG COMPOUND:] synonym: "N-(2-hydroxybenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Salicyloylglycine" RELATED [ChemIDplus:] synonym: "Salicyloylglycine" RELATED [ChemIDplus:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07588 "KEGG COMPOUND" xref: KEGG COMPOUND:487-54-7 "CAS Registry Number" xref: ChEMBL:118667 "ChEMBL COMPOUND" is_a: CHEBI:24662 relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:21653 [Term] id: CHEBI:24373 name: glycine derivative is_a: CHEBI:25359 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:17750 name: glycine betaine alt_id: CHEBI:15264 alt_id: CHEBI:24370 alt_id: CHEBI:13895 alt_id: CHEBI:27128 alt_id: CHEBI:22858 alt_id: CHEBI:3073 def: "The amino acid betaine derived from glycine." [] synonym: "2-N,N,N-trimethylammonio acetate" RELATED [ChEBI:] synonym: "Bet" RELATED [ChEBI:] synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [NIST Chemistry WebBook:] synonym: "abromine" RELATED [ChemIDplus:] synonym: "trimethylglycocoll" RELATED [ChemIDplus:] synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-trimethylammonioacetate" RELATED [IUPAC:] synonym: "acidol" RELATED [ChEBI:] synonym: "(trimethylammoniumyl)acetate" RELATED [IUPAC:] synonym: "trimethylglycine" RELATED [ChEBI:] synonym: "betaine" RELATED [UniProt:] synonym: "Betaine" RELATED [KEGG COMPOUND:] synonym: "Trimethylaminoacetate" RELATED [KEGG COMPOUND:] synonym: "Glycine betaine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20446114 "PubMed citation" xref: CiteXplore:16197300 "PubMed citation" xref: NIST Chemistry WebBook:107-43-7 "CAS Registry Number" xref: Reaxys:3537113 "Reaxys Registry Number" xref: Beilstein:3537113 "Beilstein Registry Number" xref: ChemIDplus:107-43-7 "CAS Registry Number" xref: CiteXplore:20346934 "PubMed citation" xref: CiteXplore:18326594 "PubMed citation" xref: Gmelin:26434 "Gmelin Registry Number" xref: CiteXplore:20642826 "PubMed citation" xref: KEGG COMPOUND:C00719 "KEGG COMPOUND" xref: KEGG COMPOUND:107-43-7 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:41139 relationship: has_role CHEBI:25212 is_a: CHEBI:24373 is_a: CHEBI:22860 [Term] id: CHEBI:27447 name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester alt_id: CHEBI:432 alt_id: CHEBI:18765 is_a: CHEBI:24373 [Term] id: CHEBI:19663 name: 2-imino-glutaminyl-5-imidazolinone glycine is_a: CHEBI:24373 relationship: has_role CHEBI:23240 [Term] id: CHEBI:27631 name: 5-Hydroxyindoleacetylglycine alt_id: CHEBI:20586 alt_id: CHEBI:2072 is_a: CHEBI:24373 [Term] id: CHEBI:28449 name: alpha-(Methylenecyclopropyl)glycine alt_id: CHEBI:10205 alt_id: CHEBI:22367 is_a: CHEBI:24373 [Term] id: CHEBI:20892 name: D-4-dihydroxyphenylglycine is_a: CHEBI:24373 [Term] id: CHEBI:21021 name: D-glucuronyl-N-glycine is_a: CHEBI:24373 [Term] id: CHEBI:24372 name: glycine cholesterol esters is_a: CHEBI:24373 [Term] id: CHEBI:24371 name: glycine cholesterol ester is_a: CHEBI:24372 [Term] id: CHEBI:25920 name: peptidyl-glycine cholesteryl ester is_a: CHEBI:24372 is_a: CHEBI:25921 [Term] id: CHEBI:24374 name: glycine oxazolecarboxylic acid is_a: CHEBI:24373 [Term] id: CHEBI:24375 name: glycine thiazolecarboxylic acid is_a: CHEBI:24373 is_a: CHEBI:48652 [Term] id: CHEBI:16344 name: guanidinoacetic acid alt_id: CHEBI:5560 alt_id: CHEBI:24440 alt_id: CHEBI:14369 def: "The N-amidino derivative of glycine." [] synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carbamimidoyl)glycine" RELATED [ChEBI:] synonym: "Glycocyamine" RELATED [ChemIDplus:] synonym: "Guanidinoacetic acid" EXACT [KEGG COMPOUND:] synonym: "Guanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "Glycocyamine" RELATED [KEGG COMPOUND:] synonym: "Guanidoacetic acid" RELATED [KEGG COMPOUND:] synonym: "N-Amidinoglycine" RELATED [KEGG COMPOUND:] synonym: "N-amidinoglycine" RELATED [ChEBI:] synonym: "C3H7N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:352-97-6 "CAS Registry Number" xref: ChEMBL:124702 "ChEMBL COMPOUND" xref: KEGG COMPOUND:352-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00581 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57742 is_a: CHEBI:24373 is_a: CHEBI:21672 [Term] id: CHEBI:24439 name: guanidinoacetates is_a: CHEBI:16344 [Term] id: CHEBI:16034 name: phosphoguanidinoacetic acid alt_id: CHEBI:14815 alt_id: CHEBI:26058 alt_id: CHEBI:8149 def: "A guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety." [] synonym: "N-[imino(phosphonoamino)methyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "(N'-phosphonoguanidino)acetic acid" RELATED [ChEBI:] synonym: "(N'-phosphonocarbamimidamido)acetic acid" RELATED [ChEBI:] synonym: "phosphoguanidoacetate" RELATED [ChEBI:] synonym: "Guanidinoacetate phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphoguanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "C3H8N3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:780322 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03166 "KEGG COMPOUND" is_a: CHEBI:17102 relationship: is_conjugate_acid_of CHEBI:57612 is_a: CHEBI:24439 [Term] id: CHEBI:24438 name: guanidinoacetate is_a: CHEBI:24439 [Term] id: CHEBI:16180 name: N-acylglycine alt_id: CHEBI:7238 alt_id: CHEBI:12484 alt_id: CHEBI:21660 synonym: "N-Acylglycine" EXACT [KEGG COMPOUND:] synonym: "C3H4NO3R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC([*])=O" RELATED SMILES [ChEBI:] xref: MetaCyc:CPD-426 "MetaCyc" xref: KEGG COMPOUND:C02055 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57670 is_a: CHEBI:24373 is_a: CHEBI:21653 [Term] id: CHEBI:104011 name: p-aminohippuric acid alt_id: CHEBI:59134 def: "An N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow." [] synonym: "paraaminohippuric acid" RELATED [HMDB:] synonym: "N-(p-Aminobenzoyl)glycine" RELATED [ChemIDplus:] synonym: "Paha" RELATED [HMDB:] synonym: "N-(p-Aminobenzoyl)aminoacetic acid" RELATED [ChemIDplus:] synonym: "para-Aminohippuric acid" RELATED [ChemIDplus:] synonym: "Aminohippuric acid" RELATED [KEGG DRUG:] synonym: "N-(para-aminobenzoyl)glycine" RELATED [ChemIDplus:] synonym: "N-(4-aminobenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "PAH" RELATED [SUBMITTER:] synonym: "p-aminohippurate" RELATED [SUBMITTER:] synonym: "4-aminohippuric acid" RELATED [SUBMITTER:] synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12523660 "PubMed citation" xref: CiteXplore:20439170 "PubMed citation" xref: Wikipedia:Aminohippuric_Acid "Wikipedia" xref: DrugBank:DB00345 "DrugBank" xref: Beilstein:1216376 "Beilstein Registry Number" xref: Gmelin:848144 "Gmelin Registry Number" xref: Reaxys:1213676 "Reaxys Registry Number" xref: CiteXplore:22406909 "PubMed citation" xref: ChemIDplus:61-78-9 "CAS Registry Number" xref: ChEMBL:2496229 "PubMed citation" xref: CiteXplore:12552490 "PubMed citation" xref: CiteXplore:11060218 "PubMed citation" xref: CiteXplore:22036005 "PubMed citation" xref: CiteXplore:22460716 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: CiteXplore:11443229 "PubMed citation" xref: KEGG DRUG:D06890 "KEGG DRUG" xref: KEGG DRUG:61-78-9 "CAS Registry Number" xref: HMDB:HMDB01867 "HMDB" xref: CiteXplore:11078692 "PubMed citation" xref: CiteXplore:22273603 "PubMed citation" is_a: CHEBI:16180 relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:64703 [Term] id: CHEBI:18089 name: N-benzoylglycine alt_id: CHEBI:5725 alt_id: CHEBI:14400 alt_id: CHEBI:24595 alt_id: CHEBI:12492 def: "An N-acylglycine in which the acyl group is specified as benzoyl." [] synonym: "Benzamidoessigsaeure" RELATED [ChemIDplus:] synonym: "Hippursaeure" RELATED [ChemIDplus:] synonym: "N-benzoylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylaminoessigsaeure" RELATED [ChemIDplus:] synonym: "Phenylcarbonylaminoacetic acid" RELATED [ChemIDplus:] synonym: "Benzamidoacetic acid" RELATED [ChemIDplus:] synonym: "Hippurate" RELATED [KEGG COMPOUND:] synonym: "Hippuric acid" RELATED [KEGG COMPOUND:] synonym: "N-Benzoylglycine" EXACT [KEGG COMPOUND:] synonym: "Benzoylaminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "N-benzoylglycine" EXACT [ChEBI:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00714 "HMDB" xref: CiteXplore:16760132 "PubMed citation" xref: CiteXplore:9609721 "PubMed citation" xref: CiteXplore:9120876 "PubMed citation" xref: MetaCyc:CPD-425 "MetaCyc" xref: CiteXplore:19283696 "PubMed citation" xref: CiteXplore:20405919 "PubMed citation" xref: ChemIDplus:495-69-2 "CAS Registry Number" xref: CiteXplore:7153346 "PubMed citation" xref: Reaxys:1073987 "Reaxys Registry Number" xref: CiteXplore:14646363 "PubMed citation" xref: CiteXplore:15879000 "PubMed citation" xref: CiteXplore:19891605 "PubMed citation" xref: CiteXplore:8734460 "PubMed citation" xref: NIST Chemistry WebBook:495-69-2 "CAS Registry Number" xref: Wikipedia:Hippuric_acid "Wikipedia" xref: ChEMBL:103963 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01586 "KEGG COMPOUND" xref: KEGG COMPOUND:495-69-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:606565 is_a: CHEBI:16180 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:64584 [Term] id: CHEBI:21717 name: N-formylglycine is_a: CHEBI:50759 is_a: CHEBI:16180 [Term] id: CHEBI:21777 name: N-myristoyl-glycine is_a: CHEBI:21776 is_a: CHEBI:16180 [Term] id: CHEBI:16532 name: N-benzyloxycarbonylglycine alt_id: CHEBI:21683 alt_id: CHEBI:12493 alt_id: CHEBI:7253 def: "A derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen." [] synonym: "Carbobenzoxyl glycine" RELATED [ChemIDplus:] synonym: "N-Carboxyglycine N-benzyl ester" RELATED [ChemIDplus:] synonym: "Benzyloxycarbonylglycine" RELATED [ChemIDplus:] synonym: "N-(benzyloxycarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "N-Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "(Cbz)gly" RELATED [ChemIDplus:] synonym: "Z-Gly" RELATED [ChemIDplus:] synonym: "Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "N-Benzyloxycarbonylglycine" EXACT [KEGG COMPOUND:] synonym: "N-CBZ-glycine" RELATED [KEGG COMPOUND:] synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1138-80-3 "CAS Registry Number" xref: ChEMBL:266009 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1138-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C03710 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:368997 is_a: CHEBI:16180 [Term] id: CHEBI:17691 name: N-feruloylglycine alt_id: CHEBI:21700 alt_id: CHEBI:12499 alt_id: CHEBI:7271 def: "A N-acylglycine that has formula C12H13NO5." [] synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Feruloylglycine" EXACT [KEGG COMPOUND:] synonym: "C12H13NO5" RELATED FORMULA [ChEBI:] synonym: "C12H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)NCC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02564 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58236 is_a: CHEBI:16180 [Term] id: CHEBI:64390 name: N-hexanoylglycine def: "An N-acylglycine in which the acyl group is specified as hexanoyl." [] synonym: "N-hexanoylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Caproylglycine" RELATED [HMDB:] synonym: "n-Hexanoylglycine" EXACT [HMDB:] synonym: "Hexanoylglycine" RELATED [ChemIDplus:] synonym: "N-(1-oxohexyl)glycine" RELATED [HMDB:] synonym: "N-caproylglycine" RELATED [ChemIDplus:] synonym: "C8H15NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UPCKIPHSXMXJOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1773416 "Reaxys Registry Number" xref: Patent:EP226304 "Patent" xref: ChemIDplus:24003-67-6 "CAS Registry Number" xref: Patent:US5238917 "Patent" xref: Patent:US4757066 "Patent" xref: Patent:US5559092 "Patent" xref: Patent:US5112863 "Patent" xref: Patent:EP572167 "Patent" xref: Patent:EP415598 "Patent" xref: Patent:EP517371 "Patent" xref: HMDB:HMDB00701 "HMDB" xref: Patent:EP580409 "Patent" is_a: CHEBI:16180 relationship: has_role CHEBI:25212 [Term] id: CHEBI:40410 name: N-acetylglycine alt_id: CHEBI:40405 alt_id: CHEBI:21610 def: "An N-acylglycine where the acyl group is specified as acetyl." [] synonym: "Ethanoylaminoethanoic acid" RELATED [ChemIDplus:] synonym: "Acetamidoacetic acid" RELATED [ChemIDplus:] synonym: "Ac-Gly-OH" RELATED [ChEBI:] synonym: "Acetylglycine" RELATED [ChemIDplus:] synonym: "N-acetylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylaminoacetic acid" RELATED [ChemIDplus:] synonym: "Aceturic acid" RELATED [ChemIDplus:] synonym: "C4H7NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:774114 "Reaxys Registry Number" xref: ChemIDplus:543-24-8 "CAS Registry Number" xref: ChEMBL:149216 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:61887 is_a: CHEBI:21575 is_a: CHEBI:16180 [Term] id: CHEBI:18415 name: N-formimidoylglycine alt_id: CHEBI:21707 alt_id: CHEBI:12596 alt_id: CHEBI:7275 def: "A N-formimino-amino acid that has formula C3H6N2O2." [] synonym: "Formiminoglycine" RELATED [ChemIDplus:] synonym: "Glycine, N-(iminomethyl)-" RELATED [ChemIDplus:] synonym: "N-(iminomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "[(iminomethyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "N-Formimidoylglycine" EXACT [KEGG COMPOUND:] synonym: "Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:] synonym: "C3H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLKCTZRWBHOKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C02718 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58479 is_a: CHEBI:24373 is_a: CHEBI:21706 [Term] id: CHEBI:21766 name: N-methylglycine is_a: CHEBI:24373 is_a: CHEBI:21760 [Term] id: CHEBI:17724 name: N,N-dimethylglycine alt_id: CHEBI:12426 alt_id: CHEBI:14173 alt_id: CHEBI:7077 alt_id: CHEBI:21455 alt_id: CHEBI:41993 def: "An N-methylglycine that is glycine carrying two N-methyl substituents." [] synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Dimethylamino)acetic acid" RELATED [HMDB:] synonym: "N,N-Dimethylaminoacetic acid" RELATED [HMDB:] synonym: "N-Methylsarcosine" RELATED [HMDB:] synonym: "(dimethylamino)acetic acid" RELATED [IUPAC:] synonym: "N,N-Dimethylglycine" EXACT [KEGG COMPOUND:] synonym: "Dimethylglycine" RELATED [KEGG COMPOUND:] synonym: "N,N-DIMETHYLGLYCINE" EXACT [PDBeChem:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82215 "Gmelin Registry Number" xref: HMDB:HMDB00092 "HMDB" xref: CiteXplore:22418088 "PubMed citation" xref: ChemIDplus:1118-68-9 "CAS Registry Number" xref: MetaCyc:DIMETHYL-GLYCINE "MetaCyc" xref: CiteXplore:21228267 "PubMed citation" xref: Reaxys:1700261 "Reaxys Registry Number" xref: CiteXplore:22510294 "PubMed citation" xref: KEGG COMPOUND:1118-68-9 "CAS Registry Number" xref: KEGG COMPOUND:C01026 "KEGG COMPOUND" xref: PDBeChem:DMG "PDBeChem" relationship: is_tautomer_of CHEBI:58251 is_a: CHEBI:21766 [Term] id: CHEBI:15737 name: N-carbamoylsarcosine alt_id: CHEBI:7259 alt_id: CHEBI:21692 alt_id: CHEBI:12498 def: "The N-carbamoyl derivative of sarcosine." [] synonym: "[carbamoyl(methyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Carbamoylsarcosine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01043 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57490 is_a: CHEBI:21766 [Term] id: CHEBI:15611 name: sarcosine alt_id: CHEBI:45381 alt_id: CHEBI:9029 alt_id: CHEBI:10876 alt_id: CHEBI:45614 alt_id: CHEBI:15065 alt_id: CHEBI:45442 alt_id: CHEBI:45531 alt_id: CHEBI:21765 alt_id: CHEBI:12609 def: "The N-methyl derivative of glycine." [] synonym: "sarcosinic acid" RELATED [ChemIDplus:] synonym: "N-methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(methylamino)acetic acid" RELATED [ChemIDplus:] synonym: "MeGly" RELATED [ChEBI:] synonym: "(methylamino)ethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sar" RELATED [IUPAC:] synonym: "sarcosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylglycine" RELATED [KEGG COMPOUND:] synonym: "Sarcosine" EXACT [KEGG COMPOUND:] synonym: "SARCOSINE" EXACT [PDBeChem:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:SARCOSINE "MetaCyc" xref: CiteXplore:11850512 "PubMed citation" xref: ChemIDplus:1699442 "Beilstein Registry Number" xref: CiteXplore:15331688 "PubMed citation" xref: Wikipedia:Sarcosine "Wikipedia" xref: CiteXplore:17095900 "PubMed citation" xref: CiteXplore:16154544 "PubMed citation" xref: ChemIDplus:107-97-1 "CAS Registry Number" xref: PDBeChem:SAR "PDBeChem" xref: CiteXplore:11272730 "PubMed citation" xref: CiteXplore:19619564 "PubMed citation" xref: CiteXplore:17901997 "PubMed citation" xref: CiteXplore:19433577 "PubMed citation" xref: Reaxys:1699442 "Reaxys Registry Number" xref: CiteXplore:19944746 "PubMed citation" xref: CiteXplore:15023571 "PubMed citation" xref: ChEMBL:204182 "ChEMBL COMPOUND" xref: Gmelin:2018 "Gmelin Registry Number" xref: HMDB:HMDB00271 "HMDB" xref: CiteXplore:19577367 "PubMed citation" xref: KEGG COMPOUND:C00213 "KEGG COMPOUND" xref: KEGG COMPOUND:107-97-1 "CAS Registry Number" xref: NIST Chemistry WebBook:107-97-1 "CAS Registry Number" xref: UM-BBD:c0135 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:46915 relationship: is_conjugate_base_of CHEBI:46842 relationship: is_tautomer_of CHEBI:57433 relationship: has_role CHEBI:64588 relationship: has_role CHEBI:64589 is_a: CHEBI:21766 [Term] id: CHEBI:25921 name: peptidyl-glycine is_a: CHEBI:24373 is_a: CHEBI:25914 [Term] id: CHEBI:16614 name: peptidyl(2-hydroxyglycine) alt_id: CHEBI:14763 alt_id: CHEBI:8008 alt_id: CHEBI:25908 is_a: CHEBI:25921 [Term] id: CHEBI:25909 name: peptidyl-1-thioglycine is_a: CHEBI:25921 is_a: CHEBI:26965 [Term] id: CHEBI:26965 name: thioglycines is_a: CHEBI:24373 [Term] id: CHEBI:46799 name: thioglycine alt_id: CHEBI:19106 alt_id: CHEBI:42792 def: "A monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines." [] synonym: "alpha-Amino-thioessigsaeure" RELATED [ChEBI:] synonym: "Amino-monothioessigsaeure" RELATED [ChEBI:] synonym: "aminothioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "aminoethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THIOGLYCIN" RELATED [PDBeChem:] synonym: "C2H5NOS" RELATED FORMULA [ChEBI:] synonym: "NCC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CYFJIBWZIQDUSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2070472 "Reaxys Registry Number" xref: Gmelin:396676 "Gmelin Registry Number" xref: Beilstein:2070472 "Beilstein Registry Number" xref: NIST Chemistry WebBook:758-10-1 "CAS Registry Number" xref: PDBeChem:GL3 "PDBeChem" relationship: has_functional_parent CHEBI:16555 is_a: CHEBI:26965 [Term] id: CHEBI:41139 name: N,N,N-trimethylglycinium alt_id: CHEBI:41134 alt_id: CHEBI:12531 def: "A glycine derivative that has formula C5H12NO2." [] synonym: "TRIMETHYL GLYCINE" RELATED [PDBeChem:] synonym: "carboxy-N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:260056 "ChEMBL COMPOUND" xref: PDBeChem:BET "PDBeChem" xref: Gmelin:324712 "Gmelin Registry Number" xref: Beilstein:1758492 "Beilstein Registry Number" is_a: CHEBI:24373 relationship: is_conjugate_acid_of CHEBI:17750 [Term] id: CHEBI:27744 name: glyphosate alt_id: CHEBI:43013 alt_id: CHEBI:24423 alt_id: CHEBI:5510 def: "A phosphonic acid that has formula C3H8NO5P." [] synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyphosate" EXACT [KEGG COMPOUND:] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDAORKBJWWYJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:279222 "Gmelin Registry Number" xref: ChemIDplus:1071-83-6 "CAS Registry Number" xref: Beilstein:2045054 "Beilstein Registry Number" xref: ChEMBL:258327 "ChEMBL COMPOUND" xref: PDBeChem:GPJ "PDBeChem" xref: ChEBI:c0134 "UM-BBD compID" xref: KEGG COMPOUND:C01705 "KEGG COMPOUND" xref: KEGG COMPOUND:1071-83-6 "CAS Registry Number" is_a: CHEBI:44976 is_a: CHEBI:24373 relationship: has_role CHEBI:20569 relationship: has_role CHEBI:24527 [Term] id: CHEBI:43966 name: [((1R)-2-\{(2S)-2-[(\{4-[(Z)-amino(imino)methyl]benzyl\}amino)carbonyl]azetidin-1-yl\}-1-cyclohexyl-2-oxoethyl)amino]acetic acid is_a: CHEBI:35359 is_a: CHEBI:46959 is_a: CHEBI:24373 [Term] id: CHEBI:39834 name: (2R)-[(4-carbamimidoylphenyl)amino]\{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl\}acetic acid is_a: CHEBI:37143 is_a: CHEBI:24373 is_a: CHEBI:47814 is_a: CHEBI:35359 [Term] id: CHEBI:46276 name: 3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)thiophene-2-carboxylic acid is_a: CHEBI:38337 is_a: CHEBI:24373 is_a: CHEBI:48436 [Term] id: CHEBI:46142 name: 2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)benzoic acid is_a: CHEBI:24373 is_a: CHEBI:38337 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:41561 name: N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine is_a: CHEBI:24373 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:46063 name: N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine is_a: CHEBI:24373 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:41701 name: (2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]acetic acid is_a: CHEBI:48469 is_a: CHEBI:24373 [Term] id: CHEBI:42007 name: D-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine is_a: CHEBI:46910 is_a: CHEBI:24373 [Term] id: CHEBI:16228 name: 2,2-dialkylglycine alt_id: CHEBI:11405 alt_id: CHEBI:859 alt_id: CHEBI:19288 synonym: "2,2-dialkylglycines" RELATED [ChEBI:] synonym: "2,2-Dialkylglycine" EXACT [KEGG COMPOUND:] synonym: "C2H3NO2R2" RELATED FORMULA [ChEBI:] synonym: "NC([*])([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02623 "KEGG COMPOUND" is_a: CHEBI:24373 relationship: is_tautomer_of CHEBI:57689 [Term] id: CHEBI:27971 name: 2-aminoisobutyric acid alt_id: CHEBI:19446 alt_id: CHEBI:993 def: "A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays." [] synonym: "2-amino-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "alpha,alpha-dimethylglycine" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethylglycine" RELATED [ChEBI:] synonym: "2MA" RELATED [ChEBI:] synonym: "2-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminoisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Aib" RELATED [ChEBI:] synonym: "2-methylalanine" RELATED [ChEBI:] synonym: "alpha-aminoisobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "AIB" RELATED [ChemIDplus:] synonym: "alpha-methylalanine" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "2-Aminoisobutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB02952 "DrugBank" xref: CiteXplore:7106860 "PubMed citation" xref: Beilstein:506496 "Beilstein Registry Number" xref: CiteXplore:2506616 "PubMed citation" xref: CiteXplore:14234784 "PubMed citation" xref: NIST Chemistry WebBook:62-57-7 "CAS Registry Number" xref: Gmelin:217765 "Gmelin Registry Number" xref: ChemIDplus:62-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03665 "KEGG COMPOUND" xref: KEGG COMPOUND:62-57-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:16228 relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:33704 [Term] id: CHEBI:46760 name: tricine relationship: has_role CHEBI:39011 is_a: CHEBI:24373 is_a: CHEBI:27136 [Term] id: CHEBI:46759 name: N-tris(hydroxymethyl)methylammonioacetate def: "A tricine that has formula C6H13NO5." [] synonym: "{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEQKRHFRPICQDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46760 relationship: is_tautomer_of CHEBI:39063 [Term] id: CHEBI:44930 name: N-(p-nitrophenylphosphobutanoyl)glycine def: "The N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3." [] synonym: "N-[4-(4-nitrophenylphospho)butanoyl]glycine" RELATED [ChEBI:] synonym: "4-nitrophenylphosphobutanoyl-glycine" RELATED [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N2O8P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLNKGRQBMNPVSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9826512 "PubMed citation" xref: Beilstein:6350644 "Beilstein Registry Number" xref: PDBeChem:PGG "PDBeChem" xref: PDB:1YEI "PDB" is_a: CHEBI:24373 relationship: has_role CHEBI:53000 is_a: CHEBI:35716 [Term] id: CHEBI:44939 name: p-nitrobenzyl glutaryl glycinic acid def: "Compound whose structure comprises a glycine core carrying an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent." [] synonym: "N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]ethanoic acid" RELATED [PDB:] synonym: "C14H17N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCFVFUIGNWHAJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1YEF "PDB" xref: CiteXplore:9223277 "PubMed citation" xref: PDBeChem:PNC "PDBeChem" relationship: has_role CHEBI:53000 is_a: CHEBI:24373 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:63484 name: glyphosine def: "A tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents." [] synonym: "N,N-bis(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyphosphine" RELATED [ChemIDplus:] synonym: "N,N-bis(phosphonomethyl)aminoacetic acid" RELATED [ChEBI:] synonym: "C4H11NO8P2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=OXHDYFKENBXUEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C19132 "KEGG COMPOUND" xref: CiteXplore:10606568 "PubMed citation" xref: ChEMBL:527922 "ChEMBL COMPOUND" xref: CiteXplore:6710535 "PubMed citation" xref: Patent:CN101314607 "Patent" xref: CiteXplore:22043012 "PubMed citation" xref: KEGG COMPOUND:2439-99-8 "CAS Registry Number" xref: Reaxys:1884944 "Reaxys Registry Number" xref: ChemIDplus:2439-99-8 "CAS Registry Number" is_a: CHEBI:24373 is_a: CHEBI:26069 relationship: has_role CHEBI:35219 is_a: CHEBI:50996 [Term] id: CHEBI:63744 name: N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl]glycine def: "A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl] substituent." [] synonym: "4-nitrobenzyl 5-[(carboxymethyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "N-[5-(4-nitrobenzyloxy)-5-oxopentanoyl]glycine" RELATED [ChEBI:] synonym: "N-{5-[(4-nitrobenzyl)oxy]-5-oxopentanoyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "nB-E" RELATED [ChEBI:] synonym: "C14H16N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2O7/c17-12(15-8-13(18)19)2-1-3-14(20)23-9-10-4-6-11(7-5-10)16(21)22/h4-7H,1-3,8-9H2,(H,15,17)(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZUOVOYKVXSJJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9826512 "PubMed citation" is_a: CHEBI:24373 is_a: CHEBI:35716 is_a: CHEBI:33308 [Term] id: CHEBI:63745 name: N-[5-(p-nitrophenoxy)-5-oxopentanoyl]glycine def: "A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrophenoxy)-5-oxopentanoyl] substituent." [] synonym: "nP-E" RELATED [IUPAC:] synonym: "N-[5-(4-nitrophenoxy)-5-oxopentanoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl 5-[(carboxymethyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "C13H14N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O7/c16-11(14-8-12(17)18)2-1-3-13(19)22-10-6-4-9(5-7-10)15(20)21/h4-7H,1-3,8H2,(H,14,16)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBPXKBCKZJYEQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9826512 "PubMed citation" is_a: CHEBI:24373 is_a: CHEBI:35716 is_a: CHEBI:33308 [Term] id: CHEBI:63748 name: N-(4-\{hydroxy[(4-nitrobenzyl)oxy]phosphoryl\}butanoyl)glycine def: "A glycine derivative whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent." [] synonym: "4-nitrobenzyl 4-[(carboxymethyl)amino]-4-oxobutylphosphonate" RELATED [ChEBI:] synonym: "nB-P" RELATED [ChEBI:] synonym: "N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNC(=O)CCCP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=LNMNPGKCSJFAGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9223277 "PubMed citation" xref: CiteXplore:9826512 "PubMed citation" is_a: CHEBI:37592 is_a: CHEBI:24373 is_a: CHEBI:35716 [Term] id: CHEBI:64336 name: 5-carboxymethylaminomethyl-2-thiouridine def: "A thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring." [] synonym: "cmnm(5)s(2)u" RELATED [ChEBI:] synonym: "5-(Carboxymethylaminomethyl)-2-thiouridine" RELATED [ChemIDplus:] synonym: "2-thio-5-{[(carboxymethyl)amino]methyl}uridine" RELATED [ChEBI:] synonym: "N-{[4-oxo-1-(beta-D-ribofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N3O7S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKLFQTYNHLDMDP-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4575275 "Reaxys Registry Number" xref: ChemIDplus:78173-95-2 "CAS Registry Number" xref: CiteXplore:7017599 "PubMed citation" is_a: CHEBI:26978 is_a: CHEBI:24373 [Term] id: CHEBI:64337 name: 5-(carboxymethylaminomethyl)uridine def: "A derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring." [] synonym: "5-carboxymethylaminomethyluridine" RELATED [ChEBI:] synonym: "CMAMU" RELATED [ChemIDplus:] synonym: "N-{[2,4-dioxo-1-(beta-D-ribofuranosyl)-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(((Carboxymethyl)amino)methyl)uridine" RELATED [ChemIDplus:] synonym: "cmnm(5)u" RELATED [ChEBI:] synonym: "C12H17N3O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSCNRXVDHRNJOA-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69181-26-6 "CAS Registry Number" xref: CiteXplore:2187534 "PubMed citation" xref: Reaxys:4575274 "Reaxys Registry Number" is_a: CHEBI:24373 is_a: CHEBI:27242 [Term] id: CHEBI:64849 name: glycyl-AMP def: "A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine." [] synonym: "glycyl adenylate" RELATED [ChEBI:] synonym: "5'-O-[(2-aminoacetoxy)(hydroxy)phosphoryl]adenosine" RELATED [IUPAC:] synonym: "Glycyladenylate" RELATED [ChemIDplus:] synonym: "5'-adenylic acid glycine anhydride" RELATED [ChEBI:] synonym: "5'-O-[(2-glycyloxy)(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N6O8P" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HROXHMRQKGGIFT-JJNLEZRASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:65608 "Reaxys Registry Number" xref: MetaCyc:CPD-9993 "MetaCyc" xref: CiteXplore:957670 "PubMed citation" xref: ChemIDplus:35985-26-3 "CAS Registry Number" xref: CiteXplore:18399703 "PubMed citation" xref: CiteXplore:6315429 "PubMed citation" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:24373 relationship: is_conjugate_acid_of CHEBI:64846 [Term] id: CHEBI:16449 name: alanine alt_id: CHEBI:2539 alt_id: CHEBI:13748 alt_id: CHEBI:22277 def: "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2." [] synonym: "ALA" RELATED [ChEBI:] synonym: "alanina" RELATED [ChEBI:] synonym: "A" RELATED [ChEBI:] synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Alanin" RELATED [ChEBI:] synonym: "Alanine" EXACT [KEGG COMPOUND:] synonym: "2-Aminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "alanine" EXACT [UniProt:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Gmelin:2449 "Gmelin Registry Number" xref: HMDB:HMDB00161 "HMDB" xref: NIST Chemistry WebBook:302-72-7 "CAS Registry Number" xref: Wikipedia:Alanine "Wikipedia" xref: ChemIDplus:302-72-7 "CAS Registry Number" xref: ChEMBL:109400 "ChEMBL COMPOUND" xref: Beilstein:635807 "Beilstein Registry Number" xref: DrugBank:DB00160 "DrugBank" xref: MetaCyc:L-ALPHA-ALANINE "MetaCyc" xref: Reaxys:635807 "Reaxys Registry Number" xref: KEGG COMPOUND:C01401 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32439 relationship: is_conjugate_base_of CHEBI:32440 relationship: has_functional_parent CHEBI:30768 relationship: has_role CHEBI:26619 [Term] id: CHEBI:22280 name: alanyl group synonym: "2-aminopropionyl" RELATED [ChEBI:] synonym: "2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alanyl" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:16449 [Term] id: CHEBI:22279 name: alanino group synonym: "alanino" RELATED [JCBN:] synonym: "(1-carboxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:16449 [Term] id: CHEBI:17740 name: 3-oxoalanine alt_id: CHEBI:11523 def: "An alpha-amino acid having the structure of alanine in which a keto group is incorporated at C-3." [] synonym: "3-oxoalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C(alpha)-formylglycine" RELATED [ChEBI:] synonym: "2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-formylglycine" RELATED [ChEBI:] synonym: "C(alpha)-formylglycine" RELATED [ChEBI:] synonym: "FGly" RELATED [ChEBI:] synonym: "C-formylglycine" RELATED [ChEBI:] synonym: "alpha-formylglycine" RELATED [UniProt:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4366399 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16449 is_a: CHEBI:33704 [Term] id: CHEBI:48479 name: N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine def: "A quinoline that has formula C25H18Cl2N2O4." [] synonym: "N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoic acid" RELATED [Patent:] synonym: "C25H18Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEKXMINYMSLPNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 relationship: has_part CHEBI:48625 [Term] id: CHEBI:48481 name: methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate def: "An amino acid ester that has formula C26H20Cl2N2O4." [] synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBHMOXILUPPCPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:48479 [Term] id: CHEBI:48459 name: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine def: "A quinoline that has formula C25H16Cl4N2O3." [] synonym: "N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "C25H16Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=DAFPGIVZPJVMTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:493332 "ChEMBL COMPOUND" xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48625 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48472 name: methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C26H18Cl4N2O3." [] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "C26H18Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSLRCHOAMMTVSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48459 is_a: CHEBI:46668 [Term] id: CHEBI:48463 name: N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine def: "A naphthalene that has formula C28H23Cl2NO5." [] synonym: "N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid" RELATED [Patent:] synonym: "C28H23Cl2NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMJWPBIAKZQIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:25477 relationship: has_part CHEBI:48625 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48478 name: N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine def: "A quinoline that has formula C26H20Cl4N2O2." [] synonym: "2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVEINQKPLREIIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48625 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48491 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C24H24Cl2N2O4." [] synonym: "2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGRXJGDURXZBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 relationship: has_part CHEBI:48502 is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48477 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate def: "An amino acid ester that has formula C27H22Cl4N2O2." [] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "C27H22Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSZLNWDQQOHFKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48473 name: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate def: "An amino acid ester that has formula C19H16Cl2N2O2." [] synonym: "methyl 2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKNGOJVQCIPRMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48482 name: methyl 3-(2-phenoxy-6-quinolyl)alaninate def: "An amino acid ester that has formula C19H18N2O3." [] synonym: "methyl 2-amino-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RARAOODWVODFGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48475 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C26H20Cl4N2O2." [] synonym: "methyl 2-[(2,6-dichlorobenzyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAIQNUMCYWKDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:9093 name: selenocysteine def: "An alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group." [] synonym: "Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "Selenocystein" RELATED [ChEBI:] synonym: "2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenozystein" RELATED [ChEBI:] synonym: "3-selenoalanine" RELATED [ChemIDplus:] synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3614-08-2 "CAS Registry Number" xref: Reaxys:2498377 "Reaxys Registry Number" xref: Beilstein:2498377 "Beilstein Registry Number" xref: CiteXplore:21213257 "PubMed citation" xref: MetaCyc:CPD0-1561 "MetaCyc" xref: CiteXplore:21856085 "PubMed citation" xref: CiteXplore:21564332 "PubMed citation" is_a: CHEBI:33704 is_a: CHEBI:26632 relationship: is_conjugate_base_of CHEBI:32754 relationship: is_conjugate_acid_of CHEBI:32752 relationship: has_part CHEBI:50327 [Term] id: CHEBI:32755 name: selenocysteinyl group synonym: "selenocysteinyl" RELATED [JCBN:] synonym: "2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:9093 [Term] id: CHEBI:28553 name: selenocystine alt_id: CHEBI:9095 alt_id: CHEBI:26633 def: "A diselenide that has formula C6H12N2O4Se2." [] synonym: "3,3'-Diselenobisalanine" RELATED [ChemIDplus:] synonym: "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Diselenodialanine" RELATED [ChemIDplus:] synonym: "Selenocystine" EXACT [KEGG COMPOUND:] synonym: "C6H12N2O4Se2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C[Se][Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JULROCUWKLNBSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1969559 "Beilstein Registry Number" xref: ChemIDplus:1464-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C05704 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:9093 is_a: CHEBI:47026 is_a: CHEBI:26629 [Term] id: CHEBI:22660 name: aspartic acid def: "An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent" [] synonym: "(R,S)-Aspartic acid" RELATED [ChemIDplus:] synonym: "2-aminobutanedioic acid" RELATED [IUPAC:] synonym: "DL-Asparagic acid" RELATED [ChemIDplus:] synonym: "(+-)-Aspartic acid" RELATED [ChemIDplus:] synonym: "Asp" RELATED [ChEBI:] synonym: "D" RELATED [ChEBI:] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Aminosuccinic acid" RELATED [ChemIDplus:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:774618 "Reaxys Registry Number" xref: Wikipedia:Aspartic_acid "Wikipedia" xref: Beilstein:774618 "Beilstein Registry Number" xref: NIST Chemistry WebBook:617-45-8 "CAS Registry Number" xref: ChemIDplus:617-45-8 "CAS Registry Number" xref: Gmelin:185140 "Gmelin Registry Number" xref: KEGG COMPOUND:C16433 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:35391 relationship: has_part CHEBI:41402 [Term] id: CHEBI:22445 name: alpha-aspartyl group synonym: "alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aspart-1-yl" RELATED [IUPAC:] synonym: "2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32466 name: D-alpha-aspartyl group synonym: "D-Asp-" RELATED [JCBN:] synonym: "(2R)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "D-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspart-1-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22445 relationship: is_enantiomer_of CHEBI:32462 [Term] id: CHEBI:22832 name: beta-aspartyl group synonym: "isoaspartyl" RELATED [ChEBI:] synonym: "beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "aspart-4-yl group" RELATED [ChEBI:] synonym: "aspart-4-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32467 name: D-beta-aspartyl group synonym: "D-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "D-aspart-4-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22832 relationship: is_enantiomer_of CHEBI:48098 [Term] id: CHEBI:22663 name: aspartoyl group synonym: "aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:22662 name: asparto group synonym: "(1,2-dicarboxyethyl)amino" RELATED [IUPAC:] synonym: "asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32469 name: D-asparto group synonym: "[(1R)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "-D-Asp" RELATED [JCBN:] synonym: "D-asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22662 relationship: is_enantiomer_of CHEBI:32465 [Term] id: CHEBI:29016 name: arginine alt_id: CHEBI:22616 alt_id: CHEBI:2643 def: "An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group." [] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "Arginin" RELATED [ChEBI:] synonym: "Harg" RELATED [IUPAC:] synonym: "arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "Arginine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725411 "Beilstein Registry Number" xref: ChemIDplus:7200-25-1 "CAS Registry Number" xref: Wikipedia:L-Arginine "Wikipedia" xref: Reaxys:1725411 "Reaxys Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:C02385 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:32695 relationship: has_part CHEBI:50340 [Term] id: CHEBI:22619 name: arginyl group synonym: "2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arginyl" RELATED [JCBN:] synonym: "2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "2-amino-5-guanidinovaleryl" RELATED [ChEBI:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29016 is_a: CHEBI:22487 [Term] id: CHEBI:22618 name: N(omega)-arginino group synonym: "N'-(4-amino-4-carboxybutyl)carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-arginino" RELATED [JCBN:] synonym: "N'-(4-amino-4-carboxybutyl)guanidino" RELATED [ChEBI:] synonym: "arginino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:29016 [Term] id: CHEBI:32698 name: N(2)-arginino group synonym: "(4-carbamimidamido-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-arginino" RELATED [ChEBI:] synonym: "N(2)-arginino" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29016 is_a: CHEBI:24433 [Term] id: CHEBI:18237 name: glutamic acid alt_id: CHEBI:24314 alt_id: CHEBI:5431 def: "An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2." [] synonym: "DL-Glutamic acid" RELATED [KEGG DRUG:] synonym: "Glu" RELATED [ChEBI:] synonym: "E" RELATED [ChEBI:] synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutaminsaeure" RELATED [ChEBI:] synonym: "Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04341 "KEGG DRUG" xref: Wikipedia:Glutamic_acid "Wikipedia" xref: Gmelin:101971 "Gmelin Registry Number" xref: NIST Chemistry WebBook:617-65-2 "CAS Registry Number" xref: ChemIDplus:617-65-2 "CAS Registry Number" xref: Reaxys:1723799 "Reaxys Registry Number" xref: Beilstein:1723799 "Beilstein Registry Number" xref: ChEMBL:109379 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00302 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:14321 relationship: has_part CHEBI:50329 [Term] id: CHEBI:22453 name: alpha-glutamyl group synonym: "2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-1-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:24190 name: gamma-glutamyl group synonym: "isoglutamyl group" RELATED [ChEBI:] synonym: "gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-5-yl" RELATED [IUPAC:] synonym: "4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:24322 name: glutamoyl group synonym: "glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminopentanedioyl" RELATED [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:24321 name: glutamo group synonym: "glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,3-dicarboxypropyl)amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:28300 name: glutamine alt_id: CHEBI:24316 alt_id: CHEBI:5432 def: "An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4." [] synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutamin" RELATED [ChEBI:] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "glutamic acid gamma-amide" RELATED [ChEBI:] synonym: "Hgln" RELATED [IUPAC:] synonym: "Glutamine" EXACT [KEGG COMPOUND:] synonym: "2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:585-21-7 "CAS Registry Number" xref: KEGG COMPOUND:6899-04-3 "CAS Registry Number" xref: Beilstein:1723795 "Beilstein Registry Number" xref: ChemIDplus:6899-04-3 "CAS Registry Number" xref: Reaxys:1723795 "Reaxys Registry Number" xref: Gmelin:27318 "Gmelin Registry Number" xref: Wikipedia:Glutamine "Wikipedia" xref: KEGG COMPOUND:C00303 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32678 relationship: is_conjugate_base_of CHEBI:32679 relationship: has_part CHEBI:50331 [Term] id: CHEBI:24320 name: glutaminyl group synonym: "2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutaminyl" RELATED [JCBN:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:21816 name: N(2)-glutamino group synonym: "N(2)-glutamino" RELATED [JCBN:] synonym: "N(alpha)-glutamino" RELATED [ChEBI:] synonym: "(4-amino-1-carboxy-4-oxobutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:21847 name: N(5)-glutamino group synonym: "4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-glutamino" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:8087 name: N(2)-phenylacetylglutamine def: "A modified amino acid that has formula C13H16N2O4." [] synonym: "N(2)-(phenylacetyl)glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetylglutamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3212660 "Beilstein Registry Number" xref: KEGG COMPOUND:C05597 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28300 is_a: CHEBI:25359 [Term] id: CHEBI:17884 name: N(2)-phenylacetyl-L-glutamine alt_id: CHEBI:12294 alt_id: CHEBI:22439 alt_id: CHEBI:10317 def: "An a N(2)-phenylacetylglutamine having L-configuration." [] synonym: "phenylacetyl-L-glutamine" RELATED [ChemIDplus:] synonym: "phenylacetylglutamine" RELATED [ChemIDplus:] synonym: "N(2)-(phenylacetyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Phenylacetyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2593680 "Beilstein Registry Number" xref: ChemIDplus:28047-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C04148 "KEGG COMPOUND" is_a: CHEBI:8087 relationship: is_conjugate_acid_of CHEBI:58310 [Term] id: CHEBI:26271 name: proline def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] synonym: "DL-Proline" RELATED [KEGG COMPOUND:] synonym: "proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Prolin" RELATED [ChEBI:] synonym: "Hpro" RELATED [IUPAC:] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "prolina" RELATED [ChEBI:] synonym: "proline" EXACT [ChEBI:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:609-36-9 "CAS Registry Number" xref: Beilstein:80809 "Beilstein Registry Number" xref: CiteXplore:22280966 "PubMed citation" xref: ChemIDplus:609-36-9 "CAS Registry Number" xref: Reaxys:80809 "Reaxys Registry Number" xref: ChEMBL:216885 "ChEMBL COMPOUND" xref: Gmelin:26927 "Gmelin Registry Number" xref: KEGG COMPOUND:C16435 "KEGG COMPOUND" xref: Wikipedia:Proline "Wikipedia" xref: CiteXplore:16534801 "PubMed citation" xref: CiteXplore:21400017 "PubMed citation" xref: CiteXplore:21903295 "PubMed citation" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:32871 is_a: CHEBI:38260 [Term] id: CHEBI:26274 name: prolyl group synonym: "prolyl" RELATED [ChEBI:] synonym: "pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:26271 [Term] id: CHEBI:32873 name: prolino group synonym: "2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "prolino" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26271 is_a: CHEBI:24433 [Term] id: CHEBI:25801 name: oxoproline def: "A pyrrolidinemonocarboxylic acid consisting of proline bearing a single oxo substituent." [] synonym: "oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:26271 is_a: CHEBI:38275 is_a: CHEBI:46701 [Term] id: CHEBI:16010 name: 5-oxoproline alt_id: CHEBI:20624 alt_id: CHEBI:12157 alt_id: CHEBI:44943 alt_id: CHEBI:2116 def: "An oxoproline having the oxo group placed at the 5-position." [] synonym: "Glp" RELATED [IUPAC:] synonym: "5-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [ChEBI:] synonym: "5-OXOPROLINE" EXACT [PDBeChem:] synonym: "5-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "Pyroglutamate" RELATED [KEGG COMPOUND:] synonym: "Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:149-87-1 "CAS Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: Reaxys:82131 "Reaxys Registry Number" xref: ChEMBL:145483 "ChEMBL COMPOUND" xref: Beilstein:82131 "Beilstein Registry Number" xref: MetaCyc:5-OXOPROLINE "MetaCyc" xref: Wikipedia:Pyroglutamic_acid "Wikipedia" xref: HMDB:HMDB00267 "HMDB" xref: ChemIDplus:149-87-1 "CAS Registry Number" xref: PDBeChem:PCC "PDBeChem" xref: KEGG COMPOUND:C01879 "KEGG COMPOUND" is_a: CHEBI:38275 is_a: CHEBI:46701 relationship: is_conjugate_acid_of CHEBI:57606 relationship: has_role CHEBI:26619 is_a: CHEBI:25801 [Term] id: CHEBI:37011 name: 4-oxoproline alt_id: CHEBI:12041 alt_id: CHEBI:1923 def: "The 4-isomer of oxoproline." [] synonym: "4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01877 "KEGG COMPOUND" is_a: CHEBI:38275 is_a: CHEBI:46701 relationship: is_conjugate_acid_of CHEBI:58670 is_a: CHEBI:25801 [Term] id: CHEBI:53085 name: N-(2,4-dinitrophenyl)proline def: "A proline derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "1-(2,4-dinitrophenyl)proline" EXACT IUPAC_NAME [IUPAC:] synonym: "DNP-Pro" RELATED [ChEBI:] synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVZXUWLTGGBNHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93596 "Beilstein Registry Number" xref: ChEMBL:708411 "ChEMBL COMPOUND" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:26271 is_a: CHEBI:38260 is_a: CHEBI:26273 [Term] id: CHEBI:17822 name: serine alt_id: CHEBI:26648 alt_id: CHEBI:15081 alt_id: CHEBI:9116 def: "An alpha-amino acid that has formula C3H7NO3." [] synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "Serin" RELATED [ChEBI:] synonym: "serine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyalanine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "Serine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-84-1 "CAS Registry Number" xref: NIST Chemistry WebBook:302-84-1 "CAS Registry Number" xref: Gmelin:26429 "Gmelin Registry Number" xref: ChEMBL:166187 "ChEMBL COMPOUND" xref: Beilstein:1721402 "Beilstein Registry Number" xref: KEGG COMPOUND:C00716 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:35243 relationship: is_conjugate_base_of CHEBI:32846 relationship: is_conjugate_acid_of CHEBI:32845 relationship: has_part CHEBI:24712 [Term] id: CHEBI:32847 name: serino group synonym: "(1-carboxy-2-hydroxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "serino" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17822 is_a: CHEBI:24433 [Term] id: CHEBI:37901 name: seryl group alt_id: CHEBI:26654 alt_id: CHEBI:26651 synonym: "2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "seryl" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:17822 [Term] id: CHEBI:53083 name: N-(2,4-dinitrophenyl)serine def: "A serine derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "N-(2,4-Dinitrophenyl)-DL-serine" RELATED [ChemIDplus:] synonym: "DNP-Ser" RELATED [ChEBI:] synonym: "N-(2,4-dinitrophenyl)serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:] synonym: "OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SBQZBOCQYMVLTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2820650 "Beilstein Registry Number" xref: ChEMBL:708422 "ChEMBL COMPOUND" xref: ChemIDplus:10547-30-5 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:33704 relationship: has_part CHEBI:24712 relationship: has_functional_parent CHEBI:17822 is_a: CHEBI:26649 [Term] id: CHEBI:27570 name: histidine alt_id: CHEBI:5733 alt_id: CHEBI:24598 alt_id: CHEBI:43118 def: "An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3." [] synonym: "histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Histidine" RELATED [KEGG COMPOUND:] synonym: "Histidin" RELATED [ChEBI:] synonym: "histidina" RELATED [ChEBI:] synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "Histidine" EXACT [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Histidine "Wikipedia" xref: Beilstein:84087 "Beilstein Registry Number" xref: Reaxys:84087 "Reaxys Registry Number" xref: Gmelin:3656 "Gmelin Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: ChemIDplus:4998-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C00768 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32529 relationship: is_conjugate_base_of CHEBI:32531 is_a: CHEBI:24780 relationship: has_part CHEBI:50338 relationship: has_role CHEBI:26619 [Term] id: CHEBI:24601 name: N(2)-histidino group synonym: "N(2)-histidino" RELATED [JCBN:] synonym: "N(alpha)-histidino" RELATED [ChEBI:] synonym: "[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:32533 name: N(pros)-histidino group synonym: "N-pros-histidino" RELATED [JCBN:] synonym: "5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N(pros)-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27570 is_a: CHEBI:24433 [Term] id: CHEBI:32534 name: N(tele)-histidino group synonym: "N-tele-histidino" RELATED [JCBN:] synonym: "N(tele)-histidino" RELATED [JCBN:] synonym: "4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27570 is_a: CHEBI:24433 [Term] id: CHEBI:37906 name: histidyl group alt_id: CHEBI:24603 alt_id: CHEBI:24602 synonym: "2-amino-3-(1H-imidazol-4-yl)propanoyl" RELATED [IUPAC:] synonym: "histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:25017 name: leucine def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group." [] synonym: "(+-)-Leucine" RELATED [ChemIDplus:] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "DL-Leucine" RELATED [ChemIDplus:] synonym: "Hleu" RELATED [IUPAC:] synonym: "Leu" RELATED [ChEBI:] synonym: "leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leuzin" RELATED [ChEBI:] synonym: "Leucin" RELATED [ChEBI:] synonym: "(RS)-Leucine" RELATED [ChemIDplus:] synonym: "L" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:328-39-2 "CAS Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: HMDB:HMDB00687 "HMDB" xref: Reaxys:636005 "Reaxys Registry Number" xref: ChemIDplus:328-39-2 "CAS Registry Number" xref: MetaCyc:LEU "MetaCyc" xref: Wikipedia:Leucine "Wikipedia" xref: LIPID MAPS:LMFA01100048 "LIPID MAPS instance" xref: Beilstein:636005 "Beilstein Registry Number" xref: ChEMBL:165913 "ChEMBL COMPOUND" xref: Gmelin:50203 "Gmelin Registry Number" xref: DrugBank:DB00149 "DrugBank" xref: PDBeChem:LEU "PDBeChem" is_a: CHEBI:22918 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32627 relationship: is_conjugate_base_of CHEBI:32628 relationship: has_part CHEBI:30356 relationship: has_role CHEBI:26619 [Term] id: CHEBI:32629 name: leucino group synonym: "leucino" RELATED [JCBN:] synonym: "(1-carboxy-3-methylbutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25017 is_a: CHEBI:24433 [Term] id: CHEBI:37904 name: leucyl group alt_id: CHEBI:25019 alt_id: CHEBI:30774 synonym: "leucyl" RELATED [JCBN:] synonym: "2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:25017 [Term] id: CHEBI:27266 name: valine def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group." [] synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "valina" RELATED [ChEBI:] synonym: "DL-valine" RELATED [ChEBI:] synonym: "Valin" RELATED [ChEBI:] synonym: "Hval" RELATED [IUPAC:] synonym: "valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49877 "Gmelin Registry Number" xref: ChEMBL:109269 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:516-06-3 "CAS Registry Number" xref: Wikipedia:Valine "Wikipedia" xref: Beilstein:506689 "Beilstein Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: KEGG COMPOUND:C16436 "KEGG COMPOUND" xref: Reaxys:506689 "Reaxys Registry Number" xref: ChemIDplus:516-06-3 "CAS Registry Number" is_a: CHEBI:22918 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32859 relationship: is_conjugate_base_of CHEBI:32860 relationship: has_part CHEBI:30353 relationship: has_role CHEBI:26619 [Term] id: CHEBI:27268 name: valino group synonym: "(1-carboxy-2-methylpropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "valino" RELATED [ChEBI:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:37897 name: valyl group alt_id: CHEBI:27270 alt_id: CHEBI:27271 synonym: "valyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-methylbutanoyl" RELATED [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:5135 name: fluvalinate def: "An organofluorine acaricide that has formula C26H22ClF3N2O3." [] synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluvalinate" EXACT [KEGG COMPOUND:] synonym: "C26H22ClF3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INISTDXBRIBGOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:69409-94-5 "CAS Registry Number" xref: Patent:DE2812169 "Patent" xref: KEGG COMPOUND:C10989 "KEGG COMPOUND" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 is_a: CHEBI:25705 is_a: CHEBI:38657 is_a: CHEBI:38804 is_a: CHEBI:38806 is_a: CHEBI:37143 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:27266 [Term] id: CHEBI:39367 name: tau-fluvalinate def: "The (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies." [] synonym: "(RS)-alpha-cyano-3-phenoxybenzyl N-(2-chloro-alpha,alpha,alpha-trifluoro-p-tolyl)-D-valinate" RELATED [IUPAC:] synonym: "tau-fluvalinate" EXACT [ChEBI:] synonym: "N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester" RELATED [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H22ClF3N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INISTDXBRIBGOC-XMMISQBUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8398002 "Beilstein Registry Number" xref: ChEMBL:1336163 "ChEMBL COMPOUND" xref: ChemIDplus:102851-06-9 "CAS Registry Number" is_a: CHEBI:5135 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 [Term] id: CHEBI:28044 name: phenylalanine alt_id: CHEBI:25984 alt_id: CHEBI:8089 def: "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." [] synonym: "Phenylalanin" RELATED [ChEBI:] synonym: "DL-Phenylalanine" RELATED [KEGG COMPOUND:] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine" EXACT [ChEBI:] synonym: "fenilalanina" RELATED [ChEBI:] synonym: "Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-30-1 "CAS Registry Number" xref: Wikipedia:Phenylalanine "Wikipedia" xref: Reaxys:1910407 "Reaxys Registry Number" xref: Beilstein:1910407 "Beilstein Registry Number" xref: Gmelin:50836 "Gmelin Registry Number" xref: NIST Chemistry WebBook:150-30-1 "CAS Registry Number" xref: ChEMBL:132990 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02057 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32504 relationship: is_conjugate_base_of CHEBI:32505 relationship: has_part CHEBI:22744 is_a: CHEBI:33856 [Term] id: CHEBI:25987 name: phenylalanyl group synonym: "phenylalanyl" RELATED [JCBN:] synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:25986 name: phenylalanino group synonym: "(1-carboxy-2-phenylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanino" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:48496 name: 4-nitrophenylalanine def: "A C-nitro compound that has formula C9H10N2O4." [] synonym: "4-nitrophenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Nitrophenylalanine" RELATED [ChemIDplus:] synonym: "C9H10N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTVVZTAFGPQSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" xref: ChemIDplus:1991-83-9 "CAS Registry Number" xref: Beilstein:2121502 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28044 is_a: CHEBI:35716 [Term] id: CHEBI:48495 name: methyl 4-nitrophenylalaninate def: "An amino acid ester that has formula C10H12N2O4." [] synonym: "methyl 2-amino-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "methyl 4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFUQQWIXMPZFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48496 is_a: CHEBI:46668 [Term] id: CHEBI:7219 name: beta-naphthyl N-acetylphenylalaninate def: "An amino acid ester that has formula C21H19NO3." [] synonym: "N-Acetylphenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-DL-phenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "APNE" RELATED [ChemIDplus:] synonym: "naphthalen-2-yl N-acetylphenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBXRRTJNJCPGBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1340623 "ChEMBL COMPOUND" xref: KEGG COMPOUND:20874-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C11341 "KEGG COMPOUND" xref: ChemIDplus:20874-31-1 "CAS Registry Number" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:28044 relationship: has_functional_parent CHEBI:10432 [Term] id: CHEBI:27897 name: tryptophan alt_id: CHEBI:9769 alt_id: CHEBI:27163 def: "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3." [] synonym: "Trp" RELATED [ChEBI:] synonym: "beta-3-indolylalanine" RELATED [ChEBI:] synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI:] synonym: "W" RELATED [ChEBI:] synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "triptofano" RELATED [ChEBI:] synonym: "tryptophane" RELATED [ChEBI:] synonym: "Htrp" RELATED [IUPAC:] synonym: "Tryptophan" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:86196 "Reaxys Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: ChemIDplus:54-12-6 "CAS Registry Number" xref: Gmelin:4532 "Gmelin Registry Number" xref: NIST Chemistry WebBook:54-12-6 "CAS Registry Number" xref: HMDB:HMDB00929 "HMDB" xref: MetaCyc:TRP "MetaCyc" xref: Beilstein:86196 "Beilstein Registry Number" xref: Wikipedia:Tryptophan "Wikipedia" xref: DrugBank:DB00150 "DrugBank" xref: ChEMBL:620938 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00806 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32727 relationship: is_conjugate_base_of CHEBI:32728 relationship: has_part CHEBI:50337 is_a: CHEBI:38631 relationship: is_tautomer_of CHEBI:64554 is_a: CHEBI:33856 [Term] id: CHEBI:37899 name: tryptophyl group alt_id: CHEBI:27167 alt_id: CHEBI:27166 synonym: "2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophyl" RELATED [IUPAC:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:27165 name: tryptophano group synonym: "[1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophano" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:32731 name: 1-tryptophano group synonym: "tryptophan-1-yl" RELATED [JCBN:] synonym: "1-tryptophano" RELATED [JCBN:] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27897 is_a: CHEBI:24433 [Term] id: CHEBI:18186 name: tyrosine alt_id: CHEBI:9800 alt_id: CHEBI:15277 alt_id: CHEBI:27176 def: "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." [] synonym: "Tyrosin" RELATED [ChEBI:] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Y" RELATED [ChEBI:] synonym: "tirosina" RELATED [ChEBI:] synonym: "Tyr" RELATED [ChEBI:] synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "Tyrosine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "tyrosine" EXACT [UniProt:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:515881 "Beilstein Registry Number" xref: ChEMBL:278197 "ChEMBL COMPOUND" xref: Gmelin:27744 "Gmelin Registry Number" xref: ChemIDplus:55520-40-6 "CAS Registry Number" xref: Reaxys:515881 "Reaxys Registry Number" xref: KEGG COMPOUND:C01536 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:32784 relationship: is_conjugate_base_of CHEBI:32786 relationship: has_part CHEBI:50336 is_a: CHEBI:33856 [Term] id: CHEBI:37898 name: tyrosyl group alt_id: CHEBI:27179 alt_id: CHEBI:27168 synonym: "tyrosyl" RELATED [JCBN:] synonym: "2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:27178 name: tyrosino group synonym: "tyrosino" RELATED [ChEBI:] synonym: "[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:32788 name: tyrosin-O(4)-yl group synonym: "tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "4-(2-amino-2-carboxyethyl)phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18186 is_a: CHEBI:24433 [Term] id: CHEBI:30661 name: thyronine def: "A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl." [] synonym: "O-(4-hydroxyphenyl)-DL-tyrosine" RELATED [ChemIDplus:] synonym: "thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "C15H15NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKCIOUWDFWQUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2947040 "Reaxys Registry Number" xref: Beilstein:2947040 "Beilstein Registry Number" xref: ChemIDplus:1034-10-2 "CAS Registry Number" xref: CiteXplore:15643926 "PubMed citation" xref: Gmelin:419747 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:18186 is_a: CHEBI:62761 is_a: CHEBI:33853 [Term] id: CHEBI:30662 name: L-thyronine def: "A thyronine that has formula C15H15NO4." [] synonym: "4-(4-hydroxyphenoxy)-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxyphenyl)-L-tyrosine" RELATED [IUPAC:] synonym: "L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H15NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKCIOUWDFWQUBT-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3213472 "Beilstein Registry Number" xref: ChemIDplus:1596-67-4 "CAS Registry Number" is_a: CHEBI:30661 [Term] id: CHEBI:24864 name: iodothyronine is_a: CHEBI:24862 relationship: has_functional_parent CHEBI:30661 is_a: CHEBI:33853 relationship: is_conjugate_acid_of CHEBI:63477 [Term] id: CHEBI:28774 name: 3,3',5'-triiodothyronine alt_id: CHEBI:1365 alt_id: CHEBI:19863 def: "An iodothyronine that has formula C15H12I3NO4." [] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine" RELATED [IUPAC:] synonym: "3,3',5'-triiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "Reverse triiodothyronine" RELATED [ChemIDplus:] synonym: "Triiodothyronine, reverse" RELATED [KEGG COMPOUND:] synonym: "3,3',5'-Triiodothyronine" EXACT [KEGG COMPOUND:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5817-39-0 "CAS Registry Number" xref: Beilstein:2823534 "Beilstein Registry Number" xref: ChEMBL:363783 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07639 "KEGG COMPOUND" xref: KEGG COMPOUND:5817-39-0 "CAS Registry Number" is_a: CHEBI:24864 [Term] id: CHEBI:11684 name: 3,3',5'-triiodo-L-thyronine def: "A 3,3',5'-triiodothyronine that has formula C15H12I3NO4." [] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodo-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] synonym: "3,3',5'-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2823535 "Beilstein Registry Number" xref: ChEMBL:1222124 "ChEMBL COMPOUND" is_a: CHEBI:28774 relationship: is_tautomer_of CHEBI:57261 [Term] id: CHEBI:18258 name: 3,3',5-triiodo-L-thyronine alt_id: CHEBI:11701 alt_id: CHEBI:13059 alt_id: CHEBI:19894 alt_id: CHEBI:11702 alt_id: CHEBI:45840 alt_id: CHEBI:9722 def: "An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism." [] synonym: "liothyroninum" RELATED INN [ChemIDplus:] synonym: "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine" RELATED [IUPAC:] synonym: "liothyronine" RELATED INN [ChemIDplus:] synonym: "Tertroxin" RELATED BRAND_NAME [DrugBank:] synonym: "3,3',5-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-T3" RELATED [ChemIDplus:] synonym: "liotironina" RELATED INN [ChemIDplus:] synonym: "liothyronine" RELATED INN [ChEBI:] synonym: "Tresitope" RELATED BRAND_NAME [DrugBank:] synonym: "T3" RELATED [ChEBI:] synonym: "3,5,3'TRIIODOTHYRONINE" RELATED [PDBeChem:] synonym: "3,5,3'-Triiodo-L-thyronine" RELATED [KEGG COMPOUND:] synonym: "L-3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "Liothyronine" RELATED [KEGG COMPOUND:] synonym: "3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:2710227 "Beilstein Registry Number" xref: ChemIDplus:6893-02-3 "CAS Registry Number" xref: DrugBank:DB00279 "DrugBank" xref: PDBeChem:T3 "PDBeChem" xref: KEGG COMPOUND:C02465 "KEGG COMPOUND" xref: KEGG COMPOUND:6893-02-3 "CAS Registry Number" is_a: CHEBI:24863 is_a: CHEBI:53291 relationship: is_conjugate_acid_of CHEBI:60308 relationship: has_role CHEBI:60311 relationship: is_tautomer_of CHEBI:533015 is_a: CHEBI:24864 [Term] id: CHEBI:35432 name: 3,3',5-triiodo-L-thyronine sulfate def: "A O-sulfoamino acid that has formula C15H12I3NO7S." [] synonym: "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid" RELATED [ChEBI:] synonym: "triiodothyronine sulfuric ester" RELATED [ChemIDplus:] synonym: "triiodothyronine sulfate" RELATED [ChemIDplus:] synonym: "3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12I3NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBQYQXVJBNDCGY-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31135-55-4 "CAS Registry Number" xref: Beilstein:8171387 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18258 is_a: CHEBI:37862 is_a: CHEBI:37919 [Term] id: CHEBI:35430 name: 3,3'-diiodothyronine def: "An iodothyronine that has formula C15H13I2NO4." [] synonym: "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "3,3'-diiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-T2" RELATED [ChemIDplus:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine" RELATED [IUPAC:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCJBZABTUOGNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2674477 "Beilstein Registry Number" xref: ChemIDplus:70-40-6 "CAS Registry Number" xref: ChEMBL:1222123 "ChEMBL COMPOUND" is_a: CHEBI:24864 [Term] id: CHEBI:45698 name: 3,3'-diiodo-L-thyronine alt_id: CHEBI:45695 alt_id: CHEBI:35429 def: "A 3,3'-diiodothyronine that has formula C15H13I2NO4." [] synonym: "3,3'-DEIODO-THYROXINE" RELATED [PDBeChem:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] synonym: "3,3'-diiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCJBZABTUOGNM-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:T33 "PDBeChem" xref: Beilstein:2776147 "Beilstein Registry Number" xref: ChemIDplus:4604-41-5 "CAS Registry Number" is_a: CHEBI:35430 [Term] id: CHEBI:35431 name: 3,3'-diiodo-L-thyronine sulfate def: "A O-sulfoamino acid that has formula C15H13I2NO7S." [] synonym: "3,3'-T2S" RELATED [ChemIDplus:] synonym: "3,3'-T2 sulfate" RELATED [ChemIDplus:] synonym: "3,3'-diiodothyronine-4-sulfate" RELATED [ChemIDplus:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" RELATED [ChemIDplus:] synonym: "C15H13I2NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBAZIIRGURJZJA-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8167585 "Beilstein Registry Number" xref: ChemIDplus:64192-57-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:45698 is_a: CHEBI:37862 is_a: CHEBI:37919 [Term] id: CHEBI:30660 name: thyroxine def: "An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions." [] synonym: "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine" RELATED [ChemIDplus:] synonym: "DL-Thyroxine" RELATED [ChemIDplus:] synonym: "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" RELATED [IUPAC:] synonym: "Thx" RELATED [IUPAC:] synonym: "thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2228514 "Beilstein Registry Number" xref: ChemIDplus:300-30-1 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:24864 is_a: CHEBI:53291 is_a: CHEBI:24863 relationship: is_tautomer_of CHEBI:305790 [Term] id: CHEBI:30659 name: D-thyroxine def: "The D-enantiomer of thyroxine." [] synonym: "dextrothyroxine" RELATED [ChemIDplus:] synonym: "D-thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine" RELATED [ChemIDplus:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-49-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:2954910 "Beilstein Registry Number" xref: ChEMBL:115990 "ChEMBL COMPOUND" xref: Wikipedia:Dextrothyroxine "Wikipedia" is_a: CHEBI:30660 relationship: is_enantiomer_of CHEBI:18332 [Term] id: CHEBI:18332 name: L-thyroxine alt_id: CHEBI:45848 alt_id: CHEBI:21406 alt_id: CHEBI:13177 alt_id: CHEBI:7663 def: "The L-enantiomer of thyroxine." [] synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "L-T4" RELATED [ChemIDplus:] synonym: "levothyroxine" RELATED [ChemIDplus:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "T4" RELATED [ChEBI:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [PDBeChem:] synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [PDBeChem:] synonym: "L-Thyroxine" EXACT [KEGG COMPOUND:] synonym: "Levothyroxin" RELATED [KEGG COMPOUND:] synonym: "C15H11I4NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-48-9 "CAS Registry Number" xref: Beilstein:7002831 "Beilstein Registry Number" xref: Wikipedia:Levothyroxine "Wikipedia" xref: ChEMBL:569690 "ChEMBL COMPOUND" xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:2228515 "Beilstein Registry Number" xref: DrugBank:DB00451 "DrugBank" xref: PDBeChem:T44 "PDBeChem" xref: KEGG COMPOUND:C01829 "KEGG COMPOUND" xref: KEGG COMPOUND:51-48-9 "CAS Registry Number" is_a: CHEBI:30660 relationship: is_enantiomer_of CHEBI:30659 relationship: is_tautomer_of CHEBI:58448 relationship: is_conjugate_acid_of CHEBI:60302 is_a: CHEBI:24863 is_a: CHEBI:53291 relationship: has_role CHEBI:60311 is_a: CHEBI:25359 [Term] id: CHEBI:53508 name: thyroxine sulfate def: "An iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function." [] synonym: "T4 Sulfate" RELATED [ChemIDplus:] synonym: "Thyroxine-4-sulfate" RELATED [ChemIDplus:] synonym: "T4S" RELATED [SUBMITTER:] synonym: "thyroxine 4-sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I4NO7S" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXIJUZWSSQICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77074-49-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:30660 is_a: CHEBI:24864 relationship: is_conjugate_acid_of CHEBI:58910 [Term] id: CHEBI:32771 name: 3-fluorotyrosine def: "A fluoroamino acid that has formula C9H10FNO3." [] synonym: "3-fluorotyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2115333 "Beilstein Registry Number" xref: ChemIDplus:403-90-7 "CAS Registry Number" xref: ChemIDplus:3204804 "Beilstein Registry Number" is_a: CHEBI:24068 relationship: has_functional_parent CHEBI:18186 [Term] id: CHEBI:35738 name: mycosporine-like amino acid def: "Water-soluble UV-absorbing secondary metabolites characterized by a cyclohexenone or cycloheximine chromophore conjugated with the nitrogen substituents of amino acids or their imino alcohols. They typically have absorption maxima ranging from 309 to 360 nm and an average molecular weight of around 300. They occur in taxonomically diverse organisms." [] synonym: "MAA" RELATED [ChEBI:] synonym: "mycosporine-like amino acids" RELATED [ChEBI:] synonym: "mycosporine-like amino acid" EXACT [ChEBI:] is_a: CHEBI:33704 [Term] id: CHEBI:35671 name: porphyra-334 def: "A mycosporine-like amino acid that has formula C14H22N2O8." [] synonym: "(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](\\N=C1CC(O)(CO)CC(NCC(O)=O)=C\\1OC)([C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIZAVBQHHMQOQF-KKUJBODISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35738 is_a: CHEBI:33272 [Term] id: CHEBI:27578 name: alpha-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10210 alt_id: CHEBI:22443 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33704 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:28030 name: L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid alt_id: CHEBI:6157 alt_id: CHEBI:21196 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33704 is_a: CHEBI:26666 is_a: CHEBI:39418 relationship: has_role CHEBI:24319 [Term] id: CHEBI:15914 name: 2-amino-4-oxopentanoic acid alt_id: CHEBI:1008 alt_id: CHEBI:11514 alt_id: CHEBI:19462 def: "A derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively." [] synonym: "2-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-oxopentanoic acid" EXACT [UniProt:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCHWTCTBHQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03341 "KEGG COMPOUND" is_a: CHEBI:33704 is_a: CHEBI:35950 relationship: is_tautomer_of CHEBI:57563 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:15885 name: L-2-amino-4-chloropent-4-enoic acid alt_id: CHEBI:6158 alt_id: CHEBI:21198 def: "An alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration." [] synonym: "(2S)-2-amino-4-chloropent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-4-chloro-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-4-chloro-4-pentenoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(Cl)=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3933203 "Beilstein Registry Number" xref: ChemIDplus:55528-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C04075 "KEGG COMPOUND" xref: KEGG COMPOUND:55528-30-8 "CAS Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:35936 is_a: CHEBI:36683 relationship: is_tautomer_of CHEBI:57555 relationship: is_conjugate_base_of CHEBI:32819 [Term] id: CHEBI:16926 name: 2,5-diaminohexanoic acid alt_id: CHEBI:928 alt_id: CHEBI:19369 alt_id: CHEBI:11447 def: "An alpha-amino acid that has formula C6H14N2O2." [] synonym: "2,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "2,5-diaminohexanoic acid" EXACT [UniProt:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVCRLBFUJAKOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05161 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:57950 [Term] id: CHEBI:19450 name: 2-amino-5-oxohexanoic acid def: "A 5-oxo monocarboxylic acid that has formula C6H11NO3." [] synonym: "2-amino-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSIJECNNZVKMJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C05825 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33704 is_a: CHEBI:35952 relationship: is_conjugate_acid_of CHEBI:1010 [Term] id: CHEBI:28075 name: 2-amino-2-methylbutanoic acid alt_id: CHEBI:19445 alt_id: CHEBI:992 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:22918 is_a: CHEBI:33704 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:36077 name: topaquinone def: "An alpha-amino acid that has formula C9H9NO5." [] synonym: "2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-trihydroxyphenylalanine quinone" RELATED [ChEBI:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=AGMJSPIGDFKRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2850806 "Beilstein Registry Number" is_a: CHEBI:33704 [Term] id: CHEBI:16886 name: 2-aminomuconic acid alt_id: CHEBI:1021 alt_id: CHEBI:19473 alt_id: CHEBI:11524 def: "The 2-amino derivative of muconic acid." [] synonym: "2-aminohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminomuconic acid" EXACT [KEGG COMPOUND:] synonym: "o-Aminomuconate" RELATED [KEGG COMPOUND:] synonym: "2-Aminomuconate" RELATED [KEGG COMPOUND:] synonym: "2-aminomuconic acid" EXACT [UniProt:] synonym: "C6H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(=C/C=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRHONLCTYUYMIQ-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02220 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38407 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:57937 [Term] id: CHEBI:17027 name: allysine alt_id: CHEBI:11519 alt_id: CHEBI:13764 alt_id: CHEBI:2605 def: "An alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group." [] synonym: "2-amino-5-formylvaleric acid" RELATED [ChemIDplus:] synonym: "allysine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxonorleucine" RELATED [ChemIDplus:] synonym: "alpha-aminoadipic delta-semialdehyde" RELATED [ChemIDplus:] synonym: "alpha-aminoadipic acid delta-semialdehyde" RELATED [ChemIDplus:] synonym: "HCO-[CH2]3-CH(NH2)-COOH" RELATED [IUPAC:] synonym: "2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "Allysine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1962-83-0 "CAS Registry Number" xref: Beilstein:1857434 "Beilstein Registry Number" xref: KEGG COMPOUND:C01475 "KEGG COMPOUND" xref: KEGG COMPOUND:1962-83-0 "CAS Registry Number" is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:57988 [Term] id: CHEBI:17917 name: L-allysine alt_id: CHEBI:42174 alt_id: CHEBI:21222 alt_id: CHEBI:13052 alt_id: CHEBI:6162 def: "An optically active form of allysine having L-configuration." [] synonym: "2-AMINO-6-OXO-HEXANOIC ACID" RELATED [PDBeChem:] synonym: "(2S)-2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxo-L-norleucine" RELATED [ChEBI:] synonym: "L-6-oxonorleucine" RELATED [ChEBI:] synonym: "L-allysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DO2 "PDBeChem" xref: KEGG COMPOUND:C04076 "KEGG COMPOUND" is_a: CHEBI:17027 relationship: is_tautomer_of CHEBI:58321 is_a: CHEBI:25095 is_a: CHEBI:22490 [Term] id: CHEBI:36405 name: 2-aminohexanoic acid def: "An alpha-amino acid that has formula C6H13NO2." [] synonym: "Nle" RELATED [ChEBI:] synonym: "2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "norleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:616-06-8 "CAS Registry Number" xref: NIST Chemistry WebBook:616-06-8 "CAS Registry Number" xref: Gmelin:464584 "Gmelin Registry Number" xref: Beilstein:1721748 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:18347 name: L-2-aminohexanoic acid alt_id: CHEBI:21204 alt_id: CHEBI:44357 alt_id: CHEBI:13055 alt_id: CHEBI:44414 alt_id: CHEBI:6276 def: "A 2-aminohexanoic acid that has formula C6H13NO2." [] synonym: "(2S)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L(+)-norleucine" RELATED [NIST Chemistry WebBook:] synonym: "L-(+)-norleucine" RELATED [ChemIDplus:] synonym: "NORLEUCINE" RELATED [PDBeChem:] synonym: "L-2-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "(S)-2-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-Norleucine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01100042 "LIPID MAPS instance" xref: Beilstein:5241165 "Beilstein Registry Number" xref: Gmelin:261032 "Gmelin Registry Number" xref: PDBeChem:NLE "PDBeChem" xref: ChEMBL:184806 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:327-57-1 "CAS Registry Number" xref: ChemIDplus:1721750 "Beilstein Registry Number" xref: ChemIDplus:327-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" xref: KEGG COMPOUND:327-57-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:21203 is_a: CHEBI:36405 relationship: is_enantiomer_of CHEBI:42101 relationship: is_tautomer_of CHEBI:58455 is_a: CHEBI:25359 [Term] id: CHEBI:42101 name: D-2-aminohexanoic acid alt_id: CHEBI:42097 alt_id: CHEBI:36406 def: "A 2-aminohexanoic acid that has formula C6H13NO2." [] synonym: "D-NORLEUCINE" RELATED [PDBeChem:] synonym: "D-(-)-norleucine" RELATED [ChemIDplus:] synonym: "(2R)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DNE "PDBeChem" xref: Beilstein:1721749 "Beilstein Registry Number" xref: Gmelin:261031 "Gmelin Registry Number" xref: ChemIDplus:327-56-0 "CAS Registry Number" is_a: CHEBI:36405 relationship: is_enantiomer_of CHEBI:18347 [Term] id: CHEBI:30653 name: homoserine def: "An alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group." [] synonym: "2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Homoserine" RELATED [ChemIDplus:] synonym: "Hse" RELATED [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:498-19-1 "CAS Registry Number" xref: ChemIDplus:1927-25-9 "CAS Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: Reaxys:1721682 "Reaxys Registry Number" xref: Beilstein:1721682 "Beilstein Registry Number" xref: CiteXplore:15753300 "PubMed citation" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:62980 [Term] id: CHEBI:15699 name: L-homoserine alt_id: CHEBI:21330 alt_id: CHEBI:13123 alt_id: CHEBI:6246 alt_id: CHEBI:43131 def: "The L-enantiomer of homoserine." [] synonym: "2-Amino-4-hydroxybutanoic acid" RELATED [HMDB:] synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "Homoserine" RELATED [HMDB:] synonym: "L-Homoserine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-HOMOSERINE" EXACT [PDBeChem:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB04193 "DrugBank" xref: Wikipedia:Homoserine "Wikipedia" xref: Beilstein:1721681 "Beilstein Registry Number" xref: ChEMBL:109381 "ChEMBL COMPOUND" xref: Reaxys:1721681 "Reaxys Registry Number" xref: ChemIDplus:672-15-1 "CAS Registry Number" xref: HMDB:HMDB00719 "HMDB" xref: MetaCyc:HOMO-SER "MetaCyc" xref: KEGG COMPOUND:C00263 "KEGG COMPOUND" xref: KEGG COMPOUND:672-15-1 "CAS Registry Number" xref: PDBeChem:HSE "PDBeChem" is_a: CHEBI:30653 relationship: is_enantiomer_of CHEBI:30654 relationship: is_tautomer_of CHEBI:57476 relationship: has_role CHEBI:26619 [Term] id: CHEBI:16288 name: O-acetyl-L-homoserine alt_id: CHEBI:12684 alt_id: CHEBI:7667 alt_id: CHEBI:12709 alt_id: CHEBI:21937 def: "The O-acetyl derivative of L-homoserine." [] synonym: "(2S)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetyl-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724342 "Beilstein Registry Number" xref: MetaCyc:CPD-667 "MetaCyc" xref: KEGG COMPOUND:C01077 "KEGG COMPOUND" is_a: CHEBI:7671 relationship: is_enantiomer_of CHEBI:37034 relationship: is_tautomer_of CHEBI:57716 is_a: CHEBI:22195 relationship: has_functional_parent CHEBI:15699 [Term] id: CHEBI:30654 name: D-homoserine def: "The D-enantiomer of homoserine." [] synonym: "D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721680 "Reaxys Registry Number" xref: CiteXplore:20539880 "PubMed citation" xref: CiteXplore:7255357 "PubMed citation" xref: Patent:CN101333175 "Patent" xref: ChemIDplus:6027-21-0 "CAS Registry Number" xref: CiteXplore:21048866 "PubMed citation" xref: Patent:JP2008022844 "Patent" xref: CiteXplore:3521530 "PubMed citation" xref: Beilstein:1721680 "Beilstein Registry Number" xref: MetaCyc:CPD-12255 "MetaCyc" is_a: CHEBI:30653 relationship: is_enantiomer_of CHEBI:15699 [Term] id: CHEBI:37034 name: O-acetyl-D-homoserine def: "A O-acetylhomoserine that has formula C6H11NO4." [] synonym: "(2R)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6966159 "Beilstein Registry Number" is_a: CHEBI:7671 relationship: is_enantiomer_of CHEBI:16288 relationship: has_functional_parent CHEBI:30654 [Term] id: CHEBI:7671 name: O-acetylhomoserine def: "An alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate." [] synonym: "4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetylhomoserine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4130890 "Beilstein Registry Number" xref: KEGG COMPOUND:C05700 "KEGG COMPOUND" xref: Reaxys:1724343 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30653 is_a: CHEBI:33704 is_a: CHEBI:47622 [Term] id: CHEBI:55414 name: N-acylhomoserine def: "An N-acyl-amino acid consisting of homoserine bearing an unspecified N-acyl substituent." [] synonym: "N-alkanoylhomoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acylhomoserines" RELATED [ChEBI:] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "OCCC(NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21653 relationship: has_functional_parent CHEBI:30653 relationship: is_conjugate_acid_of CHEBI:58947 [Term] id: CHEBI:55412 name: N-acyl-L-homoserine def: "The L-enantiomer of N-acylhomoserine." [] synonym: "N-alkanoyl-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acyl-L-homoserines" RELATED [ChEBI:] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C18061 "KEGG COMPOUND" is_a: CHEBI:55414 relationship: is_enantiomer_of CHEBI:55415 relationship: is_conjugate_acid_of CHEBI:58921 [Term] id: CHEBI:55415 name: N-acyl-D-homoserine def: "The D-enantiomer of N-acylhomoserine." [] synonym: "N-acyl-D-homoserines" RELATED [ChEBI:] synonym: "N-alkanoyl-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:55414 relationship: is_enantiomer_of CHEBI:55412 [Term] id: CHEBI:16273 name: 2-amino-3-oxo-4-(phosphonooxy)butanoic acid alt_id: CHEBI:11506 alt_id: CHEBI:996 def: "An alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group." [] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT [UniProt:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:163770 "ChEMBL COMPOUND" is_a: CHEBI:21968 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:57709 [Term] id: CHEBI:64186 name: (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid def: "An optically active form of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid having (2S)-configuration." [] synonym: "3-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07335 "KEGG COMPOUND" is_a: CHEBI:16273 relationship: is_conjugate_acid_of CHEBI:64178 [Term] id: CHEBI:3079 name: betanidin def: "An alpha-amino acid that has formula C18H16N2O8." [] synonym: "(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Betanidin" EXACT [KEGG COMPOUND:] synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate" RELATED [IUPAC:] synonym: "2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-" RELATED [KEGG COMPOUND:] synonym: "C18H16N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJUSJOGHYQDQX-AAEUAGOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08539 "KEGG COMPOUND" xref: KEGG COMPOUND:2181-76-2 "CAS Registry Number" xref: ChemIDplus:2181-76-2 "CAS Registry Number" xref: DrugBank:DB00217 "DrugBank" is_a: CHEBI:33704 [Term] id: CHEBI:2621 name: amaranthin def: "A O-glycosylglycoside that has formula C30H34N2O19." [] synonym: "Amarantin" RELATED [ChemIDplus:] synonym: "Amaranthin" EXACT [KEGG COMPOUND:] synonym: "Amaranthin betacyanin" RELATED [ChemIDplus:] synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H34N2O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CN1[C@@H](Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C(O)[C@H](O)C3O)C(O)=O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t12-,14-,17+,18+,19-,20-,21?,22?,23-,24+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNGVOGUQLNOBKK-WHJZBEKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C08537 "KEGG COMPOUND" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:3079 [Term] id: CHEBI:38263 name: 2-amino-3-hydroxybutanoic acid def: "An alpha-amino acid that has formula C4H9NO3." [] synonym: "2-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098902 "Beilstein Registry Number" xref: ChEMBL:139348 "ChEMBL COMPOUND" is_a: CHEBI:33704 [Term] id: CHEBI:38262 name: allothreonine synonym: "rel-(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:144-98-9 "CAS Registry Number" xref: Beilstein:6565321 "Beilstein Registry Number" is_a: CHEBI:38263 [Term] id: CHEBI:32826 name: D-allothreonine alt_id: CHEBI:29378 alt_id: CHEBI:31452 def: "An allothreonine that has formula C4H9NO3." [] synonym: "(R)-allothreonine" RELATED [ChemIDplus:] synonym: "(2R,3R)-allothreonine" RELATED [ChemIDplus:] synonym: "D-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "D-Allothreonine" EXACT [KEGG COMPOUND:] synonym: "D-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1721644 "Beilstein Registry Number" xref: ChEMBL:251990 "ChEMBL COMPOUND" xref: ChemIDplus:24830-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C12317 "KEGG COMPOUND" xref: KEGG COMPOUND:24830-94-2 "CAS Registry Number" is_a: CHEBI:38262 relationship: is_enantiomer_of CHEBI:28718 relationship: is_tautomer_of CHEBI:58645 [Term] id: CHEBI:28718 name: L-allothreonine alt_id: CHEBI:40698 alt_id: CHEBI:6174 alt_id: CHEBI:21221 def: "An allothreonine that has formula C4H9NO3." [] synonym: "allo-L-threonine" RELATED [ChemIDplus:] synonym: "L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "ALLO-THREONINE" RELATED [PDBeChem:] synonym: "L-Allothreonine" EXACT [KEGG COMPOUND:] synonym: "L-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1721645 "Beilstein Registry Number" xref: ChEMBL:190853 "ChEMBL COMPOUND" xref: ChemIDplus:28954-12-3 "CAS Registry Number" xref: PDBeChem:ALO "PDBeChem" xref: KEGG COMPOUND:28954-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C05519 "KEGG COMPOUND" is_a: CHEBI:38262 relationship: is_enantiomer_of CHEBI:32826 relationship: is_tautomer_of CHEBI:58585 [Term] id: CHEBI:26986 name: threonine def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group." [] synonym: "threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "Threonin" RELATED [ChEBI:] synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] xref: Beilstein:8204750 "Beilstein Registry Number" xref: NIST Chemistry WebBook:80-68-2 "CAS Registry Number" xref: ChemIDplus:80-68-2 "CAS Registry Number" xref: Wikipedia:Threonine "Wikipedia" relationship: is_conjugate_acid_of CHEBI:32832 relationship: is_conjugate_base_of CHEBI:32833 is_a: CHEBI:38263 relationship: has_part CHEBI:50341 [Term] id: CHEBI:37900 name: threonyl group alt_id: CHEBI:26989 alt_id: CHEBI:26990 synonym: "threonyl" RELATED [JCBN:] synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:26988 name: threonino group synonym: "threonino" RELATED [JCBN:] synonym: "rel-[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:26985 name: threonin-O(3)-yl group synonym: "threonin-O(3)-yl" RELATED [JCBN:] synonym: "rel-[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26986 is_a: CHEBI:24433 [Term] id: CHEBI:38264 name: 2-amino-3-methylpentanoic acid def: "A branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2." [] synonym: "2-amino-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:165814 "ChEMBL COMPOUND" xref: Reaxys:1721790 "Reaxys Registry Number" is_a: CHEBI:33704 is_a: CHEBI:22918 [Term] id: CHEBI:22359 name: alloisoleucine synonym: "alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38264 [Term] id: CHEBI:24898 name: isoleucine def: "A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration." [] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "Hile" RELATED [IUPAC:] xref: NIST Chemistry WebBook:443-79-8 "CAS Registry Number" xref: ChemIDplus:443-79-8 "CAS Registry Number" xref: Beilstein:1721790 "Beilstein Registry Number" xref: Reaxys:1721790 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:32613 relationship: is_conjugate_acid_of CHEBI:32612 is_a: CHEBI:38264 relationship: has_part CHEBI:45557 [Term] id: CHEBI:32614 name: isoleucino group synonym: "rel-[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "isoleucino" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24898 is_a: CHEBI:24433 [Term] id: CHEBI:37905 name: isoleucyl group alt_id: CHEBI:24900 alt_id: CHEBI:30773 synonym: "isoleucyl" RELATED [JCBN:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:24898 [Term] id: CHEBI:9690 name: tricholomic acid def: "An isoxazolidinone that has formula C5H8N2O4." [] synonym: "(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amino-3-oxo-5-isoxazolidineacetic acid" RELATED [KEGG COMPOUND:] synonym: "Tricholomic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHMUJMQOXQYBR-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:529740 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08298 "KEGG COMPOUND" xref: ChemIDplus:2644-49-7 "CAS Registry Number" xref: KEGG COMPOUND:2644-49-7 "CAS Registry Number" is_a: CHEBI:33704 is_a: CHEBI:55375 [Term] id: CHEBI:18257 name: ornithine alt_id: CHEBI:7784 def: "An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5." [] synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Ornithine" RELATED [ChemIDplus:] synonym: "Orn" RELATED [IUPAC:] synonym: "Ornithine" EXACT [KEGG COMPOUND:] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722296 "Beilstein Registry Number" xref: Reaxys:1722296 "Reaxys Registry Number" xref: ChemIDplus:616-07-9 "CAS Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: Gmelin:847696 "Gmelin Registry Number" xref: KEGG COMPOUND:C01602 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32964 relationship: is_conjugate_base_of CHEBI:46912 [Term] id: CHEBI:15729 name: L-ornithine alt_id: CHEBI:6280 alt_id: CHEBI:13148 alt_id: CHEBI:21367 def: "An optically active form of ornithine having L-configuration." [] synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ornithine" RELATED [ChemIDplus:] synonym: "(S)-alpha,delta-diaminovaleric acid" RELATED [HMDB:] synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ornithine" EXACT [KEGG COMPOUND:] synonym: "(S)-2,5-diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-ornithine" EXACT [ChEBI:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15576628 "PubMed citation" xref: CiteXplore:22133808 "PubMed citation" xref: ChemIDplus:1722298 "Beilstein Registry Number" xref: PDBeChem:ORN "PDBeChem" xref: Reaxys:1722298 "Reaxys Registry Number" xref: ChemIDplus:70-26-8 "CAS Registry Number" xref: CiteXplore:18676473 "PubMed citation" xref: ChEMBL:184680 "ChEMBL COMPOUND" xref: KEGG DRUG:D08302 "KEGG DRUG" xref: MetaCyc:ORNITHINE "MetaCyc" xref: CiteXplore:17190852 "PubMed citation" xref: CiteXplore:19173225 "PubMed citation" xref: CiteXplore:19083482 "PubMed citation" xref: CiteXplore:22033378 "PubMed citation" xref: Gmelin:327282 "Gmelin Registry Number" xref: HMDB:HMDB00214 "HMDB" xref: CiteXplore:22387109 "PubMed citation" xref: KEGG COMPOUND:70-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00077 "KEGG COMPOUND" is_a: CHEBI:18257 relationship: is_enantiomer_of CHEBI:16176 relationship: is_conjugate_base_of CHEBI:46911 relationship: is_conjugate_acid_of CHEBI:46914 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:62868 [Term] id: CHEBI:46935 name: N(5)-L-ornithino group synonym: "[(4S)-4-amino-4-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-L-ornithino" RELATED [JCBN:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46934 [Term] id: CHEBI:46934 name: N(5)-ornithino group synonym: "N(5)-ornithino" RELATED [JCBN:] synonym: "(4-amino-4-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 is_a: CHEBI:24433 [Term] id: CHEBI:41948 name: 2-(difluoromethyl)ornithine alt_id: CHEBI:4761 alt_id: CHEBI:41946 def: "A fluoroamino acid that has formula C6H12F2N2O2." [] synonym: "Eflornithine" RELATED [KEGG COMPOUND:] synonym: "2,5-diamino-2-(difluoromethyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DFMO" RELATED [ChemIDplus:] synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-difluoromethylornithine" RELATED [ChemIDplus:] synonym: "DL-Ornithine, 2-(difluoromethyl)-" RELATED [KEGG COMPOUND:] synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" RELATED [PDBeChem:] synonym: "C6H12F2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(N)(C(F)F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=VLCYCQAOQCDTCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:158841 "ChEMBL COMPOUND" xref: Wikipedia:Eflornithine "Wikipedia" xref: KEGG COMPOUND:67037-37-0 "CAS Registry Number" xref: ChemIDplus:2250529 "Beilstein Registry Number" xref: ChemIDplus:70052-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C07997 "KEGG COMPOUND" xref: ChemIDplus:67037-37-0 "CAS Registry Number" xref: PDBeChem:DMO "PDBeChem" relationship: has_functional_parent CHEBI:18257 is_a: CHEBI:24068 [Term] id: CHEBI:48305 name: 2-aminobut-2-enoic acid def: "An alpha-amino acid that has formula C4H7NO2." [] synonym: "2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1921966 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:48306 relationship: is_conjugate_acid_of CHEBI:58739 [Term] id: CHEBI:17844 name: 2-amino-3-oxobutanoic acid alt_id: CHEBI:11507 alt_id: CHEBI:998 def: "A 3-oxo monocarboxylic acid that has formula C4H7NO3." [] synonym: "2-amino-3-ketobutyrate" RELATED [ChemIDplus:] synonym: "2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-oxobutanoate" RELATED [UniProt:] synonym: "2-Amino-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6531-42-6 "CAS Registry Number" xref: ChEMBL:741612 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03214 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:50607 name: dityrosine def: "A compound comprising two tyrosine residues linked at carbon-3 of their benzene rings." [] synonym: "o,o-dityrosine" RELATED [ChemIDplus:] synonym: "alpha,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid" RELATED [ChemIDplus:] synonym: "3,3'-dityrosine" RELATED [ChEBI:] synonym: "bityrosine" RELATED [ChemIDplus:] synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2228674 "Beilstein Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: ChemIDplus:980-21-2 "CAS Registry Number" is_a: CHEBI:33704 is_a: CHEBI:22888 [Term] id: CHEBI:50609 name: LL-dityrosine def: "A dityrosine that has formula C18H20N2O6." [] synonym: "(2S,2'S)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-di-L-tyrosine" RELATED [ChEBI:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4912450 "Beilstein Registry Number" is_a: CHEBI:50607 relationship: is_enantiomer_of CHEBI:50610 [Term] id: CHEBI:50610 name: DD-dityrosine def: "A dityrosine that has formula C18H20N2O6." [] synonym: "(2R,2'R)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-di-D-tyrosine" RELATED [ChEBI:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4912451 "Beilstein Registry Number" is_a: CHEBI:50607 relationship: is_enantiomer_of CHEBI:50609 [Term] id: CHEBI:50611 name: N,N'-diformyldityrosine def: "A N-formyl amino acid that has formula C20H20N2O8." [] synonym: "N,N'-bisformyl dityrosine" RELATED [ChEBI:] synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[2-(formylamino)propanoic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=OUNKRBSXIMLJRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50607 is_a: CHEBI:22888 is_a: CHEBI:50759 [Term] id: CHEBI:50868 name: penicillamine def: "An alpha-amino acid that has formula C5H11NO2S." [] synonym: "3,3-dimethylcysteine" RELATED [ChemIDplus:] synonym: "(+-)-penicillamine" RELATED [ChemIDplus:] synonym: "D,L-penicillamine" RELATED [ChemIDplus:] synonym: "2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "3-sulfanylvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "DL-3-mercaptovaline" RELATED [ChemIDplus:] synonym: "2-amino-3-mercapto-3-methylbutyric acid" RELATED [ChemIDplus:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:111973 "ChEMBL COMPOUND" xref: ChemIDplus:52-66-4 "CAS Registry Number" xref: Beilstein:1722376 "Beilstein Registry Number" is_a: CHEBI:33704 [Term] id: CHEBI:7959 name: D-penicillamine alt_id: CHEBI:469179 def: "An optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning." [] synonym: "penicillaminum" RELATED INN [ChemIDplus:] synonym: "D-(-)-penicillamine" RELATED [ChemIDplus:] synonym: "penicilamina" RELATED INN [ChemIDplus:] synonym: "(S)-3,3-dimethylcysteine" RELATED [ChemIDplus:] synonym: "(-)-penicillamine" RELATED [ChemIDplus:] synonym: "3-mercapto-D-valine" RELATED [ChemIDplus:] synonym: "D-Penamine" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "penicillamine" RELATED INN [KEGG DRUG:] synonym: "Cuprimine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-beta,beta-dimethylcysteine" RELATED [NIST Chemistry WebBook:] synonym: "PA" RELATED [ChEBI:] synonym: "3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "Depen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(S)-2-amino-3-mercapto-3-methylbutanoic acid" RELATED [ChEMBL:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:52-67-5 "CAS Registry Number" xref: Beilstein:1722375 "Beilstein Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: Reaxys:1722375 "Reaxys Registry Number" xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:10408968 "PubMed citation" xref: KEGG DRUG:D00496 "KEGG DRUG" xref: KEGG COMPOUND:52-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C07418 "KEGG COMPOUND" xref: DrugBank:DB00859 "DrugBank" xref: ChemIDplus:52-67-5 "CAS Registry Number" xref: Wikipedia:Penicillamine "Wikipedia" is_a: CHEBI:50868 relationship: is_enantiomer_of CHEBI:50869 [Term] id: CHEBI:61224 name: benzylpenillamine def: "An imidazolyl carboxylic acid consisting of imidazole having a benzyl substituent at position 2 and a 3-methyl-3-sulfanylbutanoic acid 2-yl moiety at the 1-position." [] synonym: "(2S)-2-(2-benzyl-1H-imidazol-1-yl)-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-benzylpenillamine" RELATED [ChEBI:] synonym: "C15H18N2O2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2O2S/c1-15(2,20)13(14(18)19)17-9-8-16-12(17)10-11-6-4-3-5-7-11/h3-9,13,20H,10H2,1-2H3,(H,18,19)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKKMZZILRVHLJN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13761469 "PubMed citation" xref: Reaxys:87115 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:7959 is_a: CHEBI:38307 [Term] id: CHEBI:50869 name: L-penicillamine def: "The L-enantiomer of penicillamine." [] synonym: "L-Pen" RELATED [ChEBI:] synonym: "3-mercapto-L-valine" RELATED [ChemIDplus:] synonym: "penicillamine L-form" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-sulfanyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2415613 "PubMed citation" xref: ChEMBL:449026 "ChEMBL COMPOUND" xref: ChemIDplus:1113-41-3 "CAS Registry Number" xref: ChemIDplus:1722374 "Beilstein Registry Number" is_a: CHEBI:50868 relationship: is_enantiomer_of CHEBI:7959 [Term] id: CHEBI:20725 name: 6-hydroxydopa def: "An alpha-amino acid that has formula C9H11NO5." [] synonym: "2,5-dihydroxytyrosine" RELATED [ChemIDplus:] synonym: "2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-trihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "6-OHdopa" RELATED [ChemIDplus:] synonym: "3,4,6-trihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "3,4,6-topa" RELATED [ChemIDplus:] synonym: "C9H11NO5" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(O)c(O)cc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YLKRUSPZOTYMAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21373-30-8 "CAS Registry Number" xref: ChEMBL:279266 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:49168 is_a: CHEBI:33704 [Term] id: CHEBI:18053 name: 1-aminocyclopropanecarboxylic acid alt_id: CHEBI:39590 alt_id: CHEBI:609 alt_id: CHEBI:19027 alt_id: CHEBI:19028 def: "A alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position." [] synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [PDBeChem:] synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1(CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:362607 "Gmelin Registry Number" xref: Beilstein:2076413 "Beilstein Registry Number" xref: ChEMBL:316121 "ChEMBL COMPOUND" xref: ChemIDplus:22059-21-8 "CAS Registry Number" xref: PDBeChem:1AC "PDBeChem" xref: KEGG COMPOUND:C01234 "KEGG COMPOUND" xref: KEGG COMPOUND:22059-21-8 "CAS Registry Number" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:30526 relationship: is_tautomer_of CHEBI:58360 relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:21746 name: 1-malonylaminocyclopropanecarboxylic acid is_a: CHEBI:18053 [Term] id: CHEBI:9068 name: Se-methylselenocysteine def: "An alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:] synonym: "Se-Methylselenocysteine" EXACT [KEGG COMPOUND:] synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:] synonym: "Selenohomocysteine" RELATED [ChemIDplus:] synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:] synonym: "3-(Methylseleno)alanine" RELATED [ChemIDplus:] synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2574-71-2 "CAS Registry Number" xref: Beilstein:3930828 "Beilstein Registry Number" xref: KEGG COMPOUND:C05689 "KEGG COMPOUND" is_a: CHEBI:26632 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:53128 relationship: has_role CHEBI:35610 relationship: is_conjugate_base_of CHEBI:53132 [Term] id: CHEBI:53136 name: Se-methylselenocysteinyl group synonym: "Se-methylselenocysteinyl" RELATED [ChEBI:] synonym: "2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:9068 [Term] id: CHEBI:55477 name: N-phenylglycine def: "A glycine carrying an N-phenyl substituent." [] synonym: "N-phenylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Anilinoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "NPG" RELATED [ChEBI:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPKSPKHJBVJUKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:509838 "Beilstein Registry Number" xref: Gmelin:27527 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-01-5 "CAS Registry Number" xref: ChemIDplus:103-01-5 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:33704 [Term] id: CHEBI:55484 name: alpha-phenylglycine alt_id: CHEBI:316276 def: "An amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine." [] synonym: "2-Amino-2-phenylacetic acid" RELATED [ChemIDplus:] synonym: "Amino(phenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-amino-alpha-Toluic acid" RELATED [ChemIDplus:] synonym: "alpha-Aminophenylacetic acid" RELATED [ChemIDplus:] synonym: "DL-2-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Aminobenzeneacetic acid" RELATED [ChemIDplus:] synonym: "DL-alpha-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "DL-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "2-Phenylglycine" RELATED [ChemIDplus:] synonym: "Amino-phenyl-acetic acid" RELATED [ChEMBL:] synonym: "amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "NC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2835-06-5 "CAS Registry Number" xref: Beilstein:608018 "Beilstein Registry Number" xref: ChemIDplus:2835-06-5 "CAS Registry Number" is_a: CHEBI:33704 [Term] id: CHEBI:44962 name: D-alpha-phenylglycine alt_id: CHEBI:439820 alt_id: CHEBI:44959 alt_id: CHEBI:44925 def: "The R stereoisomer of alpha-phenylglycine." [] synonym: "(2R)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-alpha-Phenylglycine" RELATED [ChemIDplus:] synonym: "(R)-phenylglycine" RELATED [ChEMBL:] synonym: "(2R)-amino(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "D-PHENYLGLYCINE" RELATED [PDBeChem:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208676 "Beilstein Registry Number" xref: Gmelin:364514 "Gmelin Registry Number" xref: ChemIDplus:875-74-1 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" xref: PDBeChem:PG9 "PDBeChem" is_a: CHEBI:55484 relationship: is_enantiomer_of CHEBI:439819 [Term] id: CHEBI:439819 name: L-alpha-phenylglycine def: "The S stereoisomer of alpha-phenylglycine." [] synonym: "(alphaS)-alpha-aminobenzeneacetic acid" RELATED [ChemIDplus:] synonym: "L-Phenylglycine" RELATED [ChemIDplus:] synonym: "L-(+)-alpha-Phenylglycine" RELATED [ChemIDplus:] synonym: "L-(+)-alpha-Aminophenylacetic acid" RELATED [ChemIDplus:] synonym: "L-(+)-2-Phenylglycine" RELATED [ChemIDplus:] synonym: "(2S)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208675 "Beilstein Registry Number" xref: ChemIDplus:2935-35-5 "CAS Registry Number" is_a: CHEBI:55484 relationship: is_enantiomer_of CHEBI:44962 [Term] id: CHEBI:28714 name: S-butyl-DL-homocysteine (S,R)-sulfoximine alt_id: CHEBI:22039 alt_id: CHEBI:8953 def: "A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl." [] synonym: "DL-butathionine-(S,R)-sulfoximine" RELATED [ChEBI:] synonym: "buthionine sulfoximine" RELATED [ChemIDplus:] synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(S-butylsulfonimidoyl)butyric acid" RELATED [ChEBI:] synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" RELATED [ChEBI:] synonym: "Buthionine sulfoximine" RELATED [KEGG COMPOUND:] synonym: "S-Butyl-DL-homocysteine-[S,R]-sulfoximine" RELATED [KEGG COMPOUND:] synonym: "C8H18N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJQFBVYMGADDTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805564 "ChEMBL COMPOUND" xref: Beilstein:236716 "Beilstein Registry Number" xref: ChemIDplus:5072-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C04543 "KEGG COMPOUND" xref: KEGG COMPOUND:5072-26-4 "CAS Registry Number" is_a: CHEBI:38084 is_a: CHEBI:33704 relationship: has_role CHEBI:59105 is_a: CHEBI:24610 [Term] id: CHEBI:18377 name: N-formylkynurenine alt_id: CHEBI:5156 alt_id: CHEBI:12509 def: "An alpha-amino acid that has formula C11H12N2O4." [] synonym: "N-formylkynurenine" EXACT [UniProt:] synonym: "2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-formamidobenzoyl)alanine" RELATED [ChEBI:] synonym: "Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "N-Formylkynurenine" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C02406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 is_a: CHEBI:33704 [Term] id: CHEBI:30249 name: N-formyl-L-kynurenine alt_id: CHEBI:13100 alt_id: CHEBI:6215 alt_id: CHEBI:12505 alt_id: CHEBI:21712 def: "A N-formylkynurenine that has formula C11H12N2O4." [] synonym: "N'-formylkynurenine" RELATED [ChemIDplus:] synonym: "3-(2-formamidobenzoyl)-L-alanine" RELATED [ChEBI:] synonym: "N-formylkynurenine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "L-Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02700 "KEGG COMPOUND" xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16946 is_a: CHEBI:18377 relationship: is_tautomer_of CHEBI:58629 [Term] id: CHEBI:36407 name: 5-hydroxy-N-formyl-L-kynurenine alt_id: CHEBI:20578 def: "A 5-hydroxy-N-formylkynurenine that has formula C11H12N2O5." [] synonym: "(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTOUSIIVKMJBU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36408 is_a: CHEBI:2065 relationship: has_functional_parent CHEBI:30249 [Term] id: CHEBI:2065 name: 5-hydroxy-N-formylkynurenine def: "A modified amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent." [] synonym: "5-Hydroxy-N-formylkynurenine" EXACT [KEGG COMPOUND:] synonym: "2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05648 "KEGG COMPOUND" xref: Reaxys:5058149 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:2076 relationship: has_functional_parent CHEBI:18377 is_a: CHEBI:25359 [Term] id: CHEBI:59951 name: pentosidine def: "An imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively." [] synonym: "6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H26N6O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKKSTZQYEZPU-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9298644 "Reaxys Registry Number" xref: ChemIDplus:124505-87-9 "CAS Registry Number" xref: Beilstein:9298644 "Beilstein Registry Number" xref: CiteXplore:18448811 "PubMed citation" xref: CiteXplore:8070089 "PubMed citation" xref: CiteXplore:19120887 "PubMed citation" is_a: CHEBI:33704 is_a: CHEBI:46908 relationship: has_role CHEBI:50684 relationship: has_role CHEBI:59163 [Term] id: CHEBI:60458 name: 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid def: "Ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic." [] synonym: "(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid" RELATED [ChEBI:] synonym: "1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid" RELATED [ChEBI:] synonym: "C12H12N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](c1ccccc1)n1cncc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGYCCBLTSWHXIS-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:529334 "ChEMBL COMPOUND" is_a: CHEBI:24780 is_a: CHEBI:33704 [Term] id: CHEBI:4910 name: etomidate alt_id: CHEBI:129090 def: "The ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity." [] synonym: "R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate" RELATED [ChemIDplus:] synonym: "(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate" RELATED [ChemIDplus:] synonym: "Etomidate" EXACT [KEGG COMPOUND:] synonym: "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-etomidate" RELATED [ChemIDplus:] synonym: "(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester" RELATED [ChemIDplus:] synonym: "etomidatum" RELATED INN [ChemIDplus:] synonym: "etomidate" RELATED INN [ChemIDplus:] synonym: "etomidato" RELATED INN [ChemIDplus:] synonym: "3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester" RELATED [ChEMBL:] synonym: "C14H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1cncn1[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07522 "KEGG COMPOUND" xref: DrugBank:DB00292 "DrugBank" xref: ChemIDplus:33125-97-2 "CAS Registry Number" xref: NIST Chemistry WebBook:33125-97-2 "CAS Registry Number" xref: Patent:US3991072 "Patent" xref: KEGG COMPOUND:33125-97-2 "CAS Registry Number" xref: Patent:DE2609573 "Patent" xref: KEGG DRUG:D00548 "KEGG DRUG" xref: ChEMBL:12646036 "PubMed citation" xref: ChEMBL:18348518 "PubMed citation" is_a: CHEBI:24780 relationship: has_role CHEBI:38877 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:60458 relationship: has_functional_parent CHEBI:16236 is_a: CHEBI:46874 relationship: has_role CHEBI:35717 [Term] id: CHEBI:47676 name: 3-selenino-L-alanine def: "An alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position." [] synonym: "Selenocysteine seleninic acid" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-amino-3-selenino-propanoic acid" RELATED [ChEBI:] synonym: "3-selenino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-seleninoalanine" RELATED [ChEBI:] synonym: "3-Seleninoalanine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO4Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[Se](O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNQFMZMZJWKKEH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8830892 "Reaxys Registry Number" xref: CiteXplore:11305255 "PubMed citation" xref: PDBeChem:SEC "PDBeChem" xref: KEGG COMPOUND:C05705 "KEGG COMPOUND" is_a: CHEBI:26632 is_a: CHEBI:33704 [Term] id: CHEBI:5854 name: Ibotenic acid is_a: CHEBI:33704 relationship: has_role CHEBI:50911 [Term] id: CHEBI:24157 name: galactosaminic acid synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33777 relationship: has_functional_parent CHEBI:24149 relationship: is_conjugate_acid_of CHEBI:33531 is_a: CHEBI:33704 [Term] id: CHEBI:46641 name: D-galactosaminic acid def: "A galactosaminic acid that has formula C6H13NO6." [] synonym: "2-amino-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726035 "Beilstein Registry Number" is_a: CHEBI:24157 relationship: is_conjugate_acid_of CHEBI:46642 [Term] id: CHEBI:43876 name: (S)-alpha-methyl-4-carboxyphenylglycine def: "An alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist." [] synonym: "(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE" RELATED [PDBeChem:] synonym: "4-[(1S)-1-amino-1-carboxyethyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-alpha-methyl-4-carboxyphenylglycine" RELATED [ChEBI:] synonym: "(+)-MCPG" RELATED [ChEBI:] synonym: "(S)-MCPG" RELATED [ChEBI:] synonym: "(S)-a-methyl-4-carboxyphenylglycine" RELATED [ChEBI:] synonym: "(S)-(+)-alpha-amino-4-carboxy-2-methylbenzeneacetic" RELATED [ChEBI:] synonym: "(+)-alpha-methyl-4-carboxyphenylglycine" RELATED [ChEBI:] synonym: "C10H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNCAZYRLRMTVSF-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MCG "PDBeChem" xref: Reaxys:7568949 "Reaxys Registry Number" xref: ChEMBL:524778 "ChEMBL COMPOUND" is_a: CHEBI:33704 relationship: has_role CHEBI:63963 [Term] id: CHEBI:64304 name: 2-aminoheptanoic acid def: "An alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group." [] synonym: "alpha-aminoenanthic acid" RELATED [ChEBI:] synonym: "2-aminoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoenanthic acid" RELATED [ChEBI:] synonym: "Ahe" RELATED [ChEBI:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RDFMDVXONNIGBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722015 "Reaxys Registry Number" xref: CiteXplore:11478942 "PubMed citation" is_a: CHEBI:33704 [Term] id: CHEBI:40682 name: L-2-aminoheptanoic acid def: "An optically active form of 2-aminoheptanoic acid having L-configuration." [] synonym: "(2S)-2-aminoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "homonorleucine" RELATED [ChEBI:] synonym: "L-Homonorleucine" RELATED [LIPID MAPS:] synonym: "(S)-2-Aminoheptanoic acid" RELATED [LIPID MAPS:] synonym: "Ahe" RELATED [ChEBI:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDFMDVXONNIGBC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AHP "PDBeChem" xref: LIPID MAPS:LMFA01100014 "LIPID MAPS instance" xref: ChEMBL:216751 "ChEMBL COMPOUND" xref: Reaxys:1722017 "Reaxys Registry Number" is_a: CHEBI:64304 [Term] id: CHEBI:64807 name: tetrahydrotyrosine def: "An alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group" [] synonym: "4,7,8,9-tetrahydrotyrosine" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohex-2-en-1-yl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CC1CCC(O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDAZNKKJQCQDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20052993 "PubMed citation" is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:64791 is_a: CHEBI:35681 [Term] id: CHEBI:22487 name: alpha-aminoacyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of an alpha-amino acid." [] synonym: "alpha-aminoacyl groups" RELATED [ChEBI:] synonym: "aminoacyl group" RELATED [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:33704 [Term] id: CHEBI:26380 name: pteroylglutamyl group synonym: "folyl group" RELATED [ChEBI:] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-gamma-L-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N7O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 [Term] id: CHEBI:60337 name: N-salicyloyl-L-seryl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of N-salicyloyl-L-serine." [] synonym: "N-salicyloyl-L-serinyl residue" RELATED [ChEBI:] synonym: "N-(2-hydroxybenzoyl)-L-seryl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO4" RELATED FORMULA [ChEBI:] xref: SUBMITTER:10655517 "PubMed citation" is_a: CHEBI:22487 [Term] id: CHEBI:61890 name: N(alpha)-acetyl-L-argininyl group def: "An alpha-aminoacyl group formed by loss of OH from the carboxy group of N(alpha)-acetyl-L-arginine." [] synonym: "N(alpha)-acetyl-L-argininyl" RELATED [ChEBI:] synonym: "C8H15N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:40521 [Term] id: CHEBI:33856 name: aromatic amino acid alt_id: CHEBI:13820 alt_id: CHEBI:2835 alt_id: CHEBI:22623 synonym: "aromatic amino acids" RELATED [ChEBI:] synonym: "aromatic amino acid" EXACT [UniProt:] synonym: "Aromatic amino acid" EXACT [KEGG COMPOUND:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01021 "KEGG COMPOUND" is_a: CHEBI:33659 relationship: is_conjugate_acid_of CHEBI:63473 is_a: CHEBI:33709 [Term] id: CHEBI:22495 name: aminobenzoic acid synonym: "Aminobenzoesaeure" RELATED [ChEBI:] synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:33856 [Term] id: CHEBI:30753 name: 4-aminobenzoic acid alt_id: CHEBI:1783 alt_id: CHEBI:113372 alt_id: CHEBI:20315 alt_id: CHEBI:44778 def: "An aminobenzoic acid that has formula C7H7NO2." [] synonym: "p-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "para-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "4-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "PABA" RELATED [NIST Chemistry WebBook:] synonym: "4-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ABEE" RELATED [KEGG COMPOUND:] synonym: "4-Aminobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-Amino-benzoic acid" RELATED [ChEMBL:] synonym: "4-AMINOBENZOIC ACID" EXACT [PDBeChem:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-13-0 "CAS Registry Number" xref: Beilstein:471605 "Beilstein Registry Number" xref: Wikipedia:4-Aminobenzoic_Acid "Wikipedia" xref: NIST Chemistry WebBook:150-13-0 "CAS Registry Number" xref: Gmelin:50150 "Gmelin Registry Number" xref: CiteXplore:19469519 "PubMed citation" xref: KEGG COMPOUND:C00568 "KEGG COMPOUND" xref: KEGG COMPOUND:150-13-0 "CAS Registry Number" xref: ChEMBL:17149871 "PubMed citation" xref: ChEMBL:8411009 "PubMed citation" xref: ChEMBL:15115392 "PubMed citation" xref: ChEMBL:3820215 "PubMed citation" xref: ChEMBL:16290145 "PubMed citation" xref: ChEMBL:12039592 "PubMed citation" xref: ChEMBL:9406595 "PubMed citation" xref: ChEMBL:1527790 "PubMed citation" xref: ChEMBL:3950915 "PubMed citation" xref: ChEMBL:3599019 "PubMed citation" xref: PDBeChem:PAB "PDBeChem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:22495 relationship: is_conjugate_acid_of CHEBI:17836 [Term] id: CHEBI:30875 name: 4-(oxaloamino)benzoic acid def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." [] synonym: "4-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-5(2-4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHLBZSTXMLUZKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:244331 "ChEMBL COMPOUND" xref: Beilstein:2847265 "Beilstein Registry Number" is_a: CHEBI:37813 relationship: has_functional_parent CHEBI:30753 [Term] id: CHEBI:42682 name: 3-aminobenzoic acid alt_id: CHEBI:30760 alt_id: CHEBI:42675 def: "An aminobenzoic acid that has formula C7H7NO2." [] synonym: "3-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "m-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "3-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "m-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "MABA" RELATED [ChemIDplus:] synonym: "3-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-AMINOBENZOIC ACID" EXACT [PDBeChem:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:206248 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:99-05-8 "CAS Registry Number" xref: ChemIDplus:99-05-8 "CAS Registry Number" xref: Gmelin:27389 "Gmelin Registry Number" xref: Beilstein:471603 "Beilstein Registry Number" xref: PDBeChem:GAB "PDBeChem" relationship: is_conjugate_acid_of CHEBI:30761 is_a: CHEBI:22495 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30868 name: 3-(oxaloamino)benzoic acid def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." [] synonym: "3-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "3-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WMBQSOHQNOTRPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3301914 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42682 is_a: CHEBI:37813 [Term] id: CHEBI:30754 name: anthranilic acid alt_id: CHEBI:22577 alt_id: CHEBI:2757 alt_id: CHEBI:22578 alt_id: CHEBI:40980 def: "An aminobenzoic acid that has formula C7H7NO2." [] synonym: "2-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "o-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "o-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "2-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "2-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Anthranilic acid" EXACT [KEGG COMPOUND:] synonym: "Vitamin L1" RELATED [KEGG COMPOUND:] synonym: "o-Aminobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-AMINOBENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:118-92-3 "CAS Registry Number" xref: ChEMBL:113479 "ChEMBL COMPOUND" xref: Gmelin:3397 "Gmelin Registry Number" xref: NIST Chemistry WebBook:118-92-3 "CAS Registry Number" xref: Beilstein:471803 "Beilstein Registry Number" xref: KEGG COMPOUND:C00108 "KEGG COMPOUND" xref: KEGG COMPOUND:118-92-3 "CAS Registry Number" xref: PDBeChem:BE2 "PDBeChem" relationship: is_conjugate_acid_of CHEBI:16567 is_a: CHEBI:22495 relationship: has_role CHEBI:27314 [Term] id: CHEBI:16116 name: 3-hydroxy-4-methylanthranilic acid alt_id: CHEBI:1527 def: "A monohydroxybenzoic acid that has formula C8H9NO3." [] synonym: "3,4-Cresotic acid, 2-amino-" RELATED [ChemIDplus:] synonym: "4-Methyl-3-hydroxyanthranilic acid" RELATED [ChemIDplus:] synonym: "2-amino-3-hydroxy-4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C(O)=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZONAXDAWHDMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:552-14-7 "CAS Registry Number" xref: Beilstein:2363060 "Beilstein Registry Number" xref: KEGG COMPOUND:C03986 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36558 is_a: CHEBI:25389 [Term] id: CHEBI:15793 name: 3-hydroxyanthranilic acid alt_id: CHEBI:1536 alt_id: CHEBI:39887 def: "An aminobenzoic acid that has formula C7H7NO3." [] synonym: "3-Oxyanthranilic acid" RELATED [ChemIDplus:] synonym: "2-Amino-3-hydroxy-benzoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-3-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-amino-3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ohaa" RELATED [ChemIDplus:] synonym: "3-Hydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(O)cccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:548-93-6 "CAS Registry Number" xref: NIST Chemistry WebBook:548-93-6 "CAS Registry Number" xref: ChEMBL:546851 "ChEMBL COMPOUND" xref: KEGG COMPOUND:548-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36559 is_a: CHEBI:22723 relationship: is_tautomer_of CHEBI:61149 is_a: CHEBI:22495 [Term] id: CHEBI:27440 name: 3-methoxyanthranilic acid alt_id: CHEBI:1578 def: "An aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group." [] synonym: "2-amino-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C(O)=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1450812 "Beilstein Registry Number" xref: Reaxys:1450812 "Reaxys Registry Number" xref: KEGG COMPOUND:C05831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:20109 is_a: CHEBI:22723 is_a: CHEBI:22495 [Term] id: CHEBI:16394 name: N-methylanthranilic acid alt_id: CHEBI:7313 def: "An aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group." [] synonym: "2-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-o-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "o-(Methylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "N-Methyl-2-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "N-Methylanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "2-(Methylamino)benzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119-68-6 "CAS Registry Number" xref: Reaxys:2208135 "Reaxys Registry Number" xref: ChEMBL:1052839 "ChEMBL COMPOUND" xref: Beilstein:2208135 "Beilstein Registry Number" xref: NIST Chemistry WebBook:119-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" xref: KEGG COMPOUND:119-68-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36557 is_a: CHEBI:33856 [Term] id: CHEBI:30305 name: N-methylanthraniloyl-CoA alt_id: CHEBI:29645 alt_id: CHEBI:12607 def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid." [] synonym: "N-methylanthranilyl-CoA" RELATED [ChEBI:] synonym: "S-[2-(methylamino)benzoyl]-coenzyme A" RELATED [ChEBI:] synonym: "N-methylanthraniloyl-coenzyme A" RELATED [ChEBI:] synonym: "N-methylanthranilyl-coenzyme A" RELATED [ChEBI:] synonym: "N-Methylanthraniloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCZFHXLKCLDQL-SXQYHYLKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11032524 "Reaxys Registry Number" xref: CiteXplore:17165930 "PubMed citation" xref: CiteXplore:11054106 "PubMed citation" xref: CiteXplore:15680984 "PubMed citation" xref: KEGG COMPOUND:C12092 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16394 relationship: is_conjugate_acid_of CHEBI:58630 is_a: CHEBI:61940 [Term] id: CHEBI:7091 name: N-(5-phospho-beta-D-ribosyl)anthranilic acid def: "A ribose monophosphate that has formula C12H16NO9P." [] synonym: "N-(5-Phosphoribosyl)anthranilic acid" RELATED [KEGG COMPOUND:] synonym: "N-(2-carboxyphenyl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "NPRAT" RELATED [ChemIDplus:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMFMJXPRNJUYMB-GWOFURMSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04302 "KEGG COMPOUND" xref: ChemIDplus:4220-99-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:18277 is_a: CHEBI:35159 is_a: CHEBI:21731 [Term] id: CHEBI:15472 name: anthraniloyl-CoA alt_id: CHEBI:13842 alt_id: CHEBI:22579 alt_id: CHEBI:2758 alt_id: CHEBI:11521 def: "An aroyl-CoA having 2-aminobenzoyl as the S-acyl group." [] synonym: "anthranilyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranilyl-CoA" RELATED [ChEBI:] synonym: "anthraniloyl-coenzyme A" RELATED [ChEBI:] synonym: "Anthranilyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Aminobenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLURBJBQJZCJHJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18083812 "PubMed citation" xref: Reaxys:11086248 "Reaxys Registry Number" xref: CiteXplore:12054436 "PubMed citation" xref: CiteXplore:19694421 "PubMed citation" xref: CiteXplore:7607242 "PubMed citation" xref: KEGG COMPOUND:C02247 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:57331 is_a: CHEBI:61940 [Term] id: CHEBI:44493 name: 2-(oxaloamino)benzoic acid alt_id: CHEBI:44490 alt_id: CHEBI:30869 def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." [] synonym: "2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYNNSFEMMNINN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:330277 "ChEMBL COMPOUND" xref: PDBeChem:OBA "PDBeChem" xref: Beilstein:2808171 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:37813 [Term] id: CHEBI:40326 name: 5-iodo-2-(oxaloamino)benzoic acid alt_id: CHEBI:30877 alt_id: CHEBI:40319 def: "An organoiodine compound that has formula C9H6INO5." [] synonym: "5-iodo-2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-[(carboxycarbonyl)amino]-5-iodobenzoic acid" RELATED [PDBeChem:] synonym: "C9H6INO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=SHSWHSQPJKMCPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:330361 "ChEMBL COMPOUND" xref: Beilstein:3340649 "Beilstein Registry Number" xref: PDBeChem:878 "PDBeChem" is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:44493 [Term] id: CHEBI:49194 name: 3-(1-carboxyvinyloxy)anthranilic acid def: "A dicarboxylic acid that has formula C10H9NO5." [] synonym: "3-(1-carboxyvinyloxy)anthranilic acid" EXACT [UniProt:] synonym: "2-amino-3-[(1-carboxyvinyl)oxy]benzoic acid" RELATED [IUPAC:] synonym: "2-amino-3-[(1-carboxyethenyl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "Nc1c(OC(=C)C(O)=O)cccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCPIKCAFSGNKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58790 [Term] id: CHEBI:1403 name: 3,5-dihydroxyanthranilic acid def: "A dihydroxybenzoic acid that has formula C7H7NO4." [] synonym: "3,5-Dihydroxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "2-amino-3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(O)cc(O)cc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FNJVIEZDTMREOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11465 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:23778 [Term] id: CHEBI:17469 name: N-adenylylanthranilic acid alt_id: CHEBI:12588 alt_id: CHEBI:7244 alt_id: CHEBI:21667 def: "An organic phosphoramidate that has formula C17H19N6O8P." [] synonym: "2-[N-(5'-adenylyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-{[(2-carboxyphenyl)amino](hydroxy)phosphoryl}adenosine" RELATED [IUPAC:] synonym: "N-Adenylylanthranilate" RELATED [KEGG COMPOUND:] synonym: "C17H19N6O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)Nc2ccccc2C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPRDYILQKJWNN-XNIJJKJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03293 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:58156 is_a: CHEBI:37773 [Term] id: CHEBI:27565 name: 4-aminosalicylic acid alt_id: CHEBI:41152 alt_id: CHEBI:1789 alt_id: CHEBI:20320 def: "The 4-amino derivative of salicylic acid." [] synonym: "4-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "PAS" RELATED [ChemIDplus:] synonym: "p-aminosalicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Para-amino salicylic acid" RELATED [ChemIDplus:] synonym: "Paser" RELATED BRAND_NAME [DrugBank:] synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" RELATED [PDBeChem:] synonym: "4-Aminosalicylic acid" EXACT [KEGG COMPOUND:] synonym: "4-Aminosalicylate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:473071 "Beilstein Registry Number" xref: KEGG DRUG:D00162 "KEGG DRUG" xref: DrugBank:DB00233 "DrugBank" xref: Patent:DE50835 "Patent" xref: Patent:US427564 "Patent" xref: CiteXplore:1650428 "PubMed citation" xref: NIST Chemistry WebBook:65-49-6 "CAS Registry Number" xref: Wikipedia:Aminosalicylic_Acid "Wikipedia" xref: Gmelin:306153 "Gmelin Registry Number" xref: ChEMBL:290484 "ChEMBL COMPOUND" xref: Patent:US2844625 "Patent" xref: PDBeChem:BHA "PDBeChem" xref: KEGG COMPOUND:65-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C02518 "KEGG COMPOUND" xref: ChemIDplus:65-49-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:16914 relationship: has_role CHEBI:33231 is_a: CHEBI:22495 [Term] id: CHEBI:59472 name: 4-amino-2-chlorobenzoic acid def: "4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine." [] synonym: "2-chloro-4-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "o-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "2-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H6ClNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(C(O)=O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MBDUKNCPOPMRJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2457-76-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2457-76-3 "CAS Registry Number" xref: Beilstein:2803668 "Beilstein Registry Number" is_a: CHEBI:22495 [Term] id: CHEBI:29476 name: 3-amino-4-hydroxybenzoic acid alt_id: CHEBI:491503 def: "A benzoic acid derivative having a hydroxy substituent at the 4-position and an amino substituent at the 3-position." [] synonym: "3,4-AHBA" RELATED [KEGG COMPOUND:] synonym: "3-amino-4-hydroxybenzoic acid" EXACT [ChEBI:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:397035 "Gmelin Registry Number" xref: KEGG COMPOUND:1571-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C12115 "KEGG COMPOUND" xref: Beilstein:972238 "Beilstein Registry Number" xref: ChemIDplus:1571-72-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:60005 is_a: CHEBI:22495 is_a: CHEBI:25389 [Term] id: CHEBI:61280 name: 5-nitroanthranilic acid def: "An aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group." [] synonym: "2-amino-5-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-2-carboxy-4-nitrobenzene" RELATED [ChEBI:] synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1C(O)=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RUCHWTKMOWXHLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:646219 "Reaxys Registry Number" xref: ChemIDplus:616-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:616-79-5 "CAS Registry Number" xref: ChEMBL:154984 "ChEMBL COMPOUND" xref: CiteXplore:20081004 "PubMed citation" is_a: CHEBI:22495 relationship: is_conjugate_acid_of CHEBI:61267 [Term] id: CHEBI:25813 name: p-N,N-bis(2-chloroethyl)aminophenylvaleric acid relationship: has_role CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:33856 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:521021 name: 4-(butylamino)benzoic acid def: "4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group." [] synonym: "4-n-butylaminobenzoic acid" RELATED [ChemIDplus:] synonym: "4-(N-butylamino)benzoic acid" RELATED [ChEBI:] synonym: "butyl-para-aminobenzoic acid" RELATED [ChEMBL:] synonym: "p-(butylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-(butylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCNc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCRFDDXAVMSLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2803521 "Beilstein Registry Number" xref: ChEMBL:17300161 "PubMed citation" xref: ChemIDplus:4740-24-3 "CAS Registry Number" is_a: CHEBI:33856 [Term] id: CHEBI:22918 name: branched-chain amino acid is_a: CHEBI:33709 relationship: is_conjugate_acid_of CHEBI:63471 [Term] id: CHEBI:25359 name: modified amino acid is_a: CHEBI:33709 [Term] id: CHEBI:18614 name: (8alpha-FAD)-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:18843 name: 1'-(8alpha-FAD)-L-histidine is_a: CHEBI:18614 is_a: CHEBI:18613 [Term] id: CHEBI:19838 name: 3'-(8alpha-FAD)-L-histidine is_a: CHEBI:18614 is_a: CHEBI:18613 [Term] id: CHEBI:21985 name: 4'-O-(8alpha-FAD)-L-tyrosine is_a: CHEBI:18614 is_a: CHEBI:27177 [Term] id: CHEBI:22195 name: acetyl-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:22194 name: acetyl-L-serine is_a: CHEBI:22195 is_a: CHEBI:26649 [Term] id: CHEBI:45441 name: N-acetyl-L-serine alt_id: CHEBI:45438 alt_id: CHEBI:21561 is_a: CHEBI:22194 is_a: CHEBI:21545 [Term] id: CHEBI:17981 name: O-acetyl-L-serine alt_id: CHEBI:44568 alt_id: CHEBI:12685 alt_id: CHEBI:12724 alt_id: CHEBI:7668 alt_id: CHEBI:12710 alt_id: CHEBI:21938 def: "An acetyl-L-serine where the acetyl group is attached to the side-chain oxygen." [] synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine, acetate (ester)" RELATED [ChemIDplus:] synonym: "O3-Acetyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "O-Acetyl-L-serine" EXACT [KEGG COMPOUND:] synonym: "O3-acetyl-L-serine" RELATED [ChEBI:] synonym: "O-acetyl-L-serine" EXACT [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00979 "KEGG COMPOUND" xref: KEGG COMPOUND:5147-00-2 "CAS Registry Number" relationship: is_tautomer_of CHEBI:58340 is_a: CHEBI:22194 [Term] id: CHEBI:21575 name: N-acetyl-amino acid is_a: CHEBI:22195 is_a: CHEBI:21653 [Term] id: CHEBI:16682 name: N-acetyl-beta-alanine alt_id: CHEBI:21599 alt_id: CHEBI:7186 alt_id: CHEBI:12449 def: "The N-acetyl derivative of beta-alanine." [] synonym: "3-(acetylamino)propanoic acid" RELATED [IUPAC:] synonym: "3-acetamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-alanine" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1704093 "Beilstein Registry Number" xref: ChemIDplus:3025-95-4 "CAS Registry Number" xref: Gmelin:1317687 "Gmelin Registry Number" xref: KEGG COMPOUND:C01073 "KEGG COMPOUND" xref: KEGG COMPOUND:3025-95-4 "CAS Registry Number" relationship: is_tautomer_of CHEBI:57857 is_a: CHEBI:21575 is_a: CHEBI:22823 [Term] id: CHEBI:21501 name: N-acetyl-D-amino acid alt_id: CHEBI:7109 def: "An N-acetyl-amino acid having D-configuration." [] synonym: "N-acetyl-D-amino acids" RELATED [ChEBI:] synonym: "N-Acetyl-D-amino-acid" RELATED [KEGG COMPOUND:] synonym: "C4H6NO3R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03135 "KEGG COMPOUND" is_a: CHEBI:21575 is_a: CHEBI:15778 relationship: is_conjugate_acid_of CHEBI:58496 [Term] id: CHEBI:28203 name: N-acetyl-D-phenylalanine alt_id: CHEBI:21542 alt_id: CHEBI:7145 def: "A N-acetylphenylalanine that has formula C11H13NO3." [] synonym: "N-acetyl-D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-phenylalanine" EXACT [KEGG COMPOUND:] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:387709 "ChEMBL COMPOUND" xref: Beilstein:2213852 "Beilstein Registry Number" xref: KEGG COMPOUND:C05620 "KEGG COMPOUND" xref: KEGG COMPOUND:10172-89-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16259 is_a: CHEBI:21501 is_a: CHEBI:21626 [Term] id: CHEBI:16734 name: N-acetyl-D-tryptophan alt_id: CHEBI:12460 alt_id: CHEBI:7146 alt_id: CHEBI:21543 def: "The N-acetyl derivative of D-tryptophan." [] synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-tryptophan" EXACT [KEGG COMPOUND:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:89477 "Beilstein Registry Number" xref: ChEMBL:201462 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03137 "KEGG COMPOUND" xref: KEGG COMPOUND:2280-01-5 "CAS Registry Number" xref: ChemIDplus:2280-01-5 "CAS Registry Number" is_a: CHEBI:47997 relationship: is_conjugate_acid_of CHEBI:57877 is_a: CHEBI:21501 [Term] id: CHEBI:61198 name: N-acetyl-D-penicillamine def: "An N-acetyl-D-amino acid where the amino acid is D-penicillamine" [] synonym: "N-acetyl-2-amino-3-mercapto-3-methylbutansaeure" RELATED [ChemIDplus:] synonym: "N-acetyl-3-mercapto-D-valine" RELATED [ChemIDplus:] synonym: "N-acetyl-3-sulfanyl-D-valine" RELATED [ChEBI:] synonym: "N-acetylpenicillamine" RELATED [ChemIDplus:] synonym: "C7H13NO3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](C(O)=O)C(C)(C)S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNNBCKASUFBXCO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1724742 "Reaxys Registry Number" xref: CiteXplore:8768726 "PubMed citation" xref: CiteXplore:16210394 "PubMed citation" xref: CiteXplore:5656515 "PubMed citation" xref: CiteXplore:10522714 "PubMed citation" xref: CiteXplore:13761469 "PubMed citation" xref: ChemIDplus:15537-71-0 "CAS Registry Number" is_a: CHEBI:21501 [Term] id: CHEBI:21545 name: N-acetyl-L-amino acid def: "An L-amino acid having an N-acetyl substituent." [] is_a: CHEBI:21575 is_a: CHEBI:21644 [Term] id: CHEBI:22193 name: acetyl-L-lysine is_a: CHEBI:21545 is_a: CHEBI:16232 [Term] id: CHEBI:35704 name: N(2)-acetyl-L-lysine alt_id: CHEBI:31888 alt_id: CHEBI:21813 def: "An acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton." [] synonym: "N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-acetyl-L-lysine" RELATED [JCBN:] synonym: "(2S)-2-(acetylamino)-6-aminohexanoic acid" RELATED [IUPAC:] synonym: "N2-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEYYWZRYIYDQJM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" xref: ChEMBL:800656 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12989 "KEGG COMPOUND" xref: Gmelin:747423 "Gmelin Registry Number" xref: Beilstein:1726281 "Beilstein Registry Number" is_a: CHEBI:22193 relationship: is_tautomer_of CHEBI:61512 [Term] id: CHEBI:17752 name: N(6)-acetyl-L-lysine alt_id: CHEBI:21874 alt_id: CHEBI:12665 alt_id: CHEBI:40659 alt_id: CHEBI:7409 def: "An acetyl-L-lysine that has formula C8H16N2O3." [] synonym: "N-epsilon-Acetyl-L-lysine" RELATED [ChemIDplus:] synonym: "N(zeta)-acetyl-L-lysine" RELATED [JCBN:] synonym: "N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-ACETYLLYSINE" RELATED [PDBeChem:] synonym: "N-Epsilon-acetyllysine" RELATED [ChemIDplus:] synonym: "N(6)-Acetyl-L-lysine" EXACT [ChemIDplus:] synonym: "N(epsilon)-acetyl-L-lysine" RELATED [ChEBI:] synonym: "(2S)-6-(acetylamino)-2-aminohexanoic acid" RELATED [IUPAC:] synonym: "N(zeta)-acetyllysine" RELATED [ChEBI:] synonym: "N6-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:692-04-6 "CAS Registry Number" xref: Beilstein:1725438 "Beilstein Registry Number" xref: ChEMBL:793308 "ChEMBL COMPOUND" xref: Gmelin:747339 "Gmelin Registry Number" xref: PDBeChem:ALY "PDBeChem" xref: KEGG COMPOUND:C02727 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58260 is_a: CHEBI:22193 [Term] id: CHEBI:40992 name: N-acetyl-L-alanine alt_id: CHEBI:21544 alt_id: CHEBI:40986 def: "An alanine derivative consisting of L-alanine carrying an N-acetyl substituent." [] synonym: "N-acetyl-L-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-N-Acetylalanine" RELATED [HMDB:] synonym: "N-Acetylalanine" RELATED [DrugBank:] synonym: "(S)-2-(acetylamino)propanoic acid" RELATED [ChEBI:] synonym: "Acetylalanine" RELATED [ChemIDplus:] synonym: "2-Acetamidopropionic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl-S-alanine" RELATED [NIST Chemistry WebBook:] synonym: "N-acetyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Ala-OH" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTHDTJVBEPMMGL-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00766 "HMDB" xref: ChemIDplus:97-69-8 "CAS Registry Number" xref: CiteXplore:16990931 "PubMed citation" xref: NIST Chemistry WebBook:97-69-8 "CAS Registry Number" xref: CiteXplore:50368 "PubMed citation" xref: DrugBank:DB02518 "DrugBank" xref: Reaxys:1722932 "Reaxys Registry Number" xref: CiteXplore:10794474 "PubMed citation" xref: PDBeChem:AYA "PDBeChem" relationship: has_role CHEBI:26619 is_a: CHEBI:21545 is_a: CHEBI:22278 [Term] id: CHEBI:21553 name: N-acetyl-L-glutamine is_a: CHEBI:21545 is_a: CHEBI:21651 [Term] id: CHEBI:16437 name: N-acetyl-L-histidine alt_id: CHEBI:12462 alt_id: CHEBI:21554 alt_id: CHEBI:7153 def: "A derivative of L-histidine having an acetyl substituent on the alpha-nitrogen." [] synonym: "N-Acetylhistidine" RELATED [ChemIDplus:] synonym: "N(2)-acetyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxy-aabp" RELATED [ChemIDplus:] synonym: "N-Acetyl-L-histidine" EXACT [KEGG COMPOUND:] synonym: "C8H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02997 "KEGG COMPOUND" xref: KEGG COMPOUND:2497-02-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57772 is_a: CHEBI:21545 is_a: CHEBI:24599 [Term] id: CHEBI:21555 name: N-acetyl-L-isoleucine is_a: CHEBI:21545 is_a: CHEBI:24899 [Term] id: CHEBI:21557 name: N-acetyl-L-methionine is_a: CHEBI:21545 is_a: CHEBI:25230 [Term] id: CHEBI:16259 name: N-acetyl-L-phenylalanine alt_id: CHEBI:12464 alt_id: CHEBI:21558 alt_id: CHEBI:7155 def: "A N-acetylphenylalanine that has formula C11H13NO3." [] synonym: "N-acetyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-L-phenylalanine" RELATED [ChemIDplus:] synonym: "N-Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "L-N-Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "N-Acetyl-L-phenylalanine" EXACT [KEGG COMPOUND:] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2213853 "Beilstein Registry Number" xref: KEGG COMPOUND:2018-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03519 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28203 relationship: is_conjugate_acid_of CHEBI:57702 is_a: CHEBI:21545 is_a: CHEBI:21626 [Term] id: CHEBI:45826 name: N-acetyl-L-threonine alt_id: CHEBI:45824 alt_id: CHEBI:21562 is_a: CHEBI:21545 is_a: CHEBI:26987 [Term] id: CHEBI:21563 name: N-acetyl-L-tyrosine is_a: CHEBI:21545 is_a: CHEBI:27177 [Term] id: CHEBI:21565 name: N-acetyl-L-valine is_a: CHEBI:21545 is_a: CHEBI:27267 [Term] id: CHEBI:17374 name: N(6)-acetyl-N(6)-hydroxy-L-lysine alt_id: CHEBI:12664 alt_id: CHEBI:21877 alt_id: CHEBI:12663 alt_id: CHEBI:7411 def: "A N-acetyl-L-amino acid that has formula C8H16N2O4." [] synonym: "N(6)-acetyl-N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-acetyl-N6-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "N6-Acetyl-N6-hydroxylysine" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-N6-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXKGOSZASIKYPU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03955 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58122 is_a: CHEBI:21545 [Term] id: CHEBI:61515 name: N-acetyl-L-2-aminoadipic acid semialdehyde def: "An N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine)." [] synonym: "N-acetyl-6-oxo-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-2-aminoadipic semialdehyde" RELATED [ChEBI:] synonym: "C8H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRVYRJLIQHSUOQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21545 relationship: is_conjugate_acid_of CHEBI:61511 [Term] id: CHEBI:40521 name: N(alpha)-acetyl-L-arginine def: "An N-acetyl-L-amino acid consisting of L-arginine carrying an acetyl group at the N(alpha)-position." [] synonym: "N(2)-acetyl-L-arginine" RELATED [ChEBI:] synonym: "N-Ac-L-Arg-OH" RELATED [ChEBI:] synonym: "N-Acetyl-L-arginine" RELATED [ChemIDplus:] synonym: "C8H16N4O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:155-84-0 "CAS Registry Number" xref: Reaxys:1728469 "Reaxys Registry Number" xref: CiteXplore:18256486 "PubMed citation" xref: CiteXplore:11672731 "PubMed citation" xref: PDBeChem:AAG "PDBeChem" xref: CiteXplore:11599938 "PubMed citation" is_a: CHEBI:21545 relationship: is_conjugate_acid_of CHEBI:61889 [Term] id: CHEBI:21626 name: N-acetylphenylalanine def: "A N-acetyl-amino acid that has formula C11H13NO3." [] synonym: "N-acetylphenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "afalanine" RELATED INN [ChemIDplus:] synonym: "afalanina" RELATED INN [ChemIDplus:] synonym: "N-Acetyl-3-phenyl-DL-alanine" RELATED [ChemIDplus:] synonym: "afalaninum" RELATED INN [ChemIDplus:] synonym: "C11H13NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:323511 "ChEMBL COMPOUND" xref: ChemIDplus:2901-75-9 "CAS Registry Number" xref: Beilstein:2213851 "Beilstein Registry Number" is_a: CHEBI:21575 is_a: CHEBI:25985 relationship: has_role CHEBI:35469 [Term] id: CHEBI:22278 name: alanine derivative is_a: CHEBI:25359 [Term] id: CHEBI:23127 name: chloroalanine is_a: CHEBI:23129 is_a: CHEBI:22278 [Term] id: CHEBI:17092 name: 3-chloro-D-alanine alt_id: CHEBI:11769 alt_id: CHEBI:1470 alt_id: CHEBI:19978 def: "A chloroalanine that has formula C3H6ClNO2." [] synonym: "3-chloro-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-D-alanine" EXACT [KEGG COMPOUND:] synonym: "3-chloro-D-alanine" EXACT [ChEBI:] synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:173898 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02634 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:47291 is_a: CHEBI:23127 [Term] id: CHEBI:17403 name: 3-chloro-L-alanine alt_id: CHEBI:19979 alt_id: CHEBI:11770 alt_id: CHEBI:1471 def: "A chloroalanine that has formula C3H6ClNO2." [] synonym: "3-chloro-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2731-73-9 "CAS Registry Number" xref: ChEMBL:173959 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02635 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58132 is_a: CHEBI:23127 [Term] id: CHEBI:28065 name: 3-Fluoro-D-alanine alt_id: CHEBI:1502 alt_id: CHEBI:20018 is_a: CHEBI:24068 is_a: CHEBI:22278 [Term] id: CHEBI:27572 name: (3-Arylcarbonyl)-alanine alt_id: CHEBI:193 alt_id: CHEBI:18556 is_a: CHEBI:22278 [Term] id: CHEBI:28388 name: 2-amino-3-phosphonopropanoic acid alt_id: CHEBI:19451 alt_id: CHEBI:999 relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:22278 [Term] id: CHEBI:17993 name: 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine alt_id: CHEBI:19926 alt_id: CHEBI:11721 alt_id: CHEBI:1425 def: "An alanine derivative having a 3,4-dioxidopyridinium-1-yl group attached to the beta-carbon." [] synonym: "3-(3,4-dihydroxypyridinium-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" RELATED [ChEBI:] synonym: "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine" RELATED [KEGG COMPOUND:] synonym: "C8H11N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWDJFVLCTVHYOX-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04446 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58344 is_a: CHEBI:22278 [Term] id: CHEBI:16357 name: 3-(pyrazol-1-yl)-L-alanine alt_id: CHEBI:11739 alt_id: CHEBI:19942 alt_id: CHEBI:1440 def: "An alanine derivative that has formula C6H9N3O2." [] synonym: "3-(1H-pyrazol-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(pyrazol-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "beta-pyrazol-1-ylalanine" RELATED [ChEBI:] synonym: "beta-Pyrazol-1-ylalanine" RELATED [KEGG COMPOUND:] synonym: "3-(Pyrazol-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cn1cccn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIGOPELHGLPKLL-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01162 "KEGG COMPOUND" xref: KEGG COMPOUND:10162-27-3 "CAS Registry Number" relationship: is_tautomer_of CHEBI:57747 is_a: CHEBI:22278 [Term] id: CHEBI:15851 name: 3-(uracil-1-yl)-L-alanine alt_id: CHEBI:11740 alt_id: CHEBI:1441 alt_id: CHEBI:19943 alt_id: CHEBI:43215 def: "The 3-(uracil-1-yl) derivative of L-alanine." [] synonym: "3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Uracil-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "Willardiine" RELATED [KEGG COMPOUND:] synonym: "3-(uracil-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C7H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:20710 "Beilstein Registry Number" xref: ChEMBL:298978 "ChEMBL COMPOUND" xref: KEGG COMPOUND:21416-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C03584 "KEGG COMPOUND" xref: ChemIDplus:21416-43-3 "CAS Registry Number" xref: PDBeChem:HWD "PDBeChem" relationship: has_functional_parent CHEBI:17568 relationship: is_tautomer_of CHEBI:57543 is_a: CHEBI:22278 [Term] id: CHEBI:16934 name: 3-cyano-L-alanine alt_id: CHEBI:1477 alt_id: CHEBI:13061 alt_id: CHEBI:11773 alt_id: CHEBI:11772 alt_id: CHEBI:19989 def: "A cyanoamino acid that has formula C4H6N2O2." [] synonym: "3-cyano-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Cyano-L-alanine" EXACT [KEGG COMPOUND:] synonym: "L-3-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "L-beta-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC#N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRLWGXPSRYJDZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6232-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C02512 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57954 is_a: CHEBI:60974 is_a: CHEBI:22278 [Term] id: CHEBI:28190 name: 3-Methylamino-L-alanine alt_id: CHEBI:1591 alt_id: CHEBI:20121 is_a: CHEBI:22278 [Term] id: CHEBI:17123 name: 2-aminoacrylic acid alt_id: CHEBI:11518 alt_id: CHEBI:41996 alt_id: CHEBI:1013 alt_id: CHEBI:23590 def: "The 2,3-didehydro derivative of alanine." [] synonym: "2-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dehydroalanine" RELATED [ChEBI:] synonym: "2-aminoacrylic acid" EXACT [UniProt:] synonym: "Dehydroalanine" RELATED [KEGG COMPOUND:] synonym: "2-Aminoacrylate" RELATED [KEGG COMPOUND:] synonym: "2,3-didehydroalanine" RELATED [ChEBI:] synonym: "anhydroserine2-aminopropenoic acid" RELATED [ChEBI:] synonym: "C3H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1948-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02218 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58020 is_a: CHEBI:22278 is_a: CHEBI:23591 [Term] id: CHEBI:21260 name: cysteic acid def: "An amino sulfonic acid that is the sulfonic acid analogue of cysteine." [] synonym: "cysteine sulfonic acid" RELATED [ChEBI:] synonym: "2-amino-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Sulfoalanine" RELATED [ChemIDplus:] synonym: "3-Sulfoalanine" RELATED [ChemIDplus:] synonym: "C3H7NO5S" RELATED FORMULA [ChEBI:] synonym: "NC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13100-82-8 "CAS Registry Number" xref: ChEMBL:749681 "ChEMBL COMPOUND" xref: Reaxys:1725494 "Reaxys Registry Number" is_a: CHEBI:22278 is_a: CHEBI:37793 is_a: CHEBI:38031 [Term] id: CHEBI:17285 name: L-cysteic acid alt_id: CHEBI:44466 alt_id: CHEBI:44590 alt_id: CHEBI:44708 alt_id: CHEBI:6206 alt_id: CHEBI:13094 alt_id: CHEBI:44513 def: "The L-enantiomer of cysteic acid." [] synonym: "L-cysteic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfopropanoic acid" RELATED [IUPAC:] synonym: "CYSTEINESULFONIC ACID" RELATED [PDBeChem:] synonym: "3-sulfo-L-alanine" RELATED [PDBeChem:] synonym: "L-Cysteate" RELATED [KEGG COMPOUND:] synonym: "3-Sulfoalanine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-sulfopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Cysteic acid" EXACT [KEGG COMPOUND:] synonym: "L-cysteic acid" EXACT [UniProt:] synonym: "C3H7NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB02757 "HMDB" xref: Beilstein:1725492 "Beilstein Registry Number" xref: ChemIDplus:498-40-8 "CAS Registry Number" xref: MetaCyc:L-CYSTEATE "MetaCyc" xref: PDBeChem:OCS_LFOH "PDBeChem" xref: KEGG COMPOUND:C00506 "KEGG COMPOUND" is_a: CHEBI:21260 is_a: CHEBI:37793 relationship: is_conjugate_acid_of CHEBI:58090 [Term] id: CHEBI:21356 name: L-lysinoalanine is_a: CHEBI:22278 [Term] id: CHEBI:25013 name: lanthionine is_a: CHEBI:22278 [Term] id: CHEBI:20118 name: 3-methyl-L-lanthionine is_a: CHEBI:25013 [Term] id: CHEBI:21347 name: L-lanthionine def: "A lanthionine that has formula C6H12N2O4S." [] synonym: "(R,R)-bis(2-amino-2-carboxyethyl)sulfide" RELATED [ChEBI:] synonym: "3,3'-thiobis-L-alanine" RELATED [ChEBI:] synonym: "(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-cysteine" RELATED [ChEBI:] synonym: "(R,R)-2,6-diamino-4-thiaheptanedioic acid" RELATED [ChEBI:] synonym: "L-lanthionine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-3,3'-thiobis-(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "C6H12N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWPCPZJAHOETAG-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:922-55-4 "CAS Registry Number" is_a: CHEBI:25013 [Term] id: CHEBI:25205 name: meso-lanthionine is_a: CHEBI:25013 [Term] id: CHEBI:25264 name: methyl-L-alanine is_a: CHEBI:22278 is_a: CHEBI:21752 [Term] id: CHEBI:21447 name: N,N,N-trimethyl-L-alanine is_a: CHEBI:25264 [Term] id: CHEBI:17519 name: N-methyl-L-alanine alt_id: CHEBI:21751 alt_id: CHEBI:7309 alt_id: CHEBI:12516 alt_id: CHEBI:43883 def: "A methyl-L-alanine that has formula C4H9NO2." [] synonym: "N-methyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylalanine" RELATED [ChemIDplus:] synonym: "(S)-2-methylaminopropanoic acid" RELATED [ChEBI:] synonym: "N-Methyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C02721 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58175 is_a: CHEBI:25264 [Term] id: CHEBI:27604 name: Peptidyl-L-alanine alt_id: CHEBI:8009 alt_id: CHEBI:25910 is_a: CHEBI:22278 is_a: CHEBI:25914 [Term] id: CHEBI:29567 name: D-alanyl phosphate is_a: CHEBI:36951 is_a: CHEBI:22278 [Term] id: CHEBI:1439 name: 3-(phosphoacetamido)-L-alanine is_a: CHEBI:21968 is_a: CHEBI:22278 [Term] id: CHEBI:16461 name: tauropine alt_id: CHEBI:9413 alt_id: CHEBI:15201 alt_id: CHEBI:26860 def: "A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen." [] synonym: "N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate" RELATED [IUBMB:] synonym: "rhodoic acid" RELATED [ChemIDplus:] synonym: "N-(1-carboxyethyl)taurine" RELATED [ChemIDplus:] synonym: "N-(2-sulfoethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tauropine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYQDLYSULDZSO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01616 "KEGG COMPOUND" xref: KEGG COMPOUND:33497-79-9 "CAS Registry Number" xref: ChemIDplus:33497-79-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:22278 relationship: is_conjugate_acid_of CHEBI:57779 [Term] id: CHEBI:30885 name: lupinic acid alt_id: CHEBI:25083 def: "A purine alkaloid that has formula C13H18N6O3." [] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-KRXBUXKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1227755 "Beilstein Registry Number" is_a: CHEBI:26385 is_a: CHEBI:22278 [Term] id: CHEBI:6572 name: L-lupinic acid def: "The L-enantiomer of lupinic acid." [] synonym: "3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [KEGG COMPOUND:] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [IUBMB:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [IUBMB:] synonym: "Lupinic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [KEGG COMPOUND:] synonym: "C13H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3596364 "Beilstein Registry Number" xref: KEGG COMPOUND:67392-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C01513 "KEGG COMPOUND" xref: Beilstein:6236661 "Beilstein Registry Number" is_a: CHEBI:30885 relationship: is_conjugate_acid_of CHEBI:15877 relationship: is_tautomer_of CHEBI:58927 [Term] id: CHEBI:20819 name: 9-alanyldihydrozeatin relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:22278 [Term] id: CHEBI:20820 name: 9-alanylzeatin relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:22278 [Term] id: CHEBI:41677 name: 3-(\{[(2S)-5-oxopyrrolidin-2-yl]methyl\}sulfonyl)-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alanin[N-(1-cyanocyclopropyl)]amide is_a: CHEBI:22278 is_a: CHEBI:38275 is_a: CHEBI:37143 is_a: CHEBI:18379 [Term] id: CHEBI:47280 name: 3-(5-bromouracil-1-yl)-L-alanine relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37141 is_a: CHEBI:22278 [Term] id: CHEBI:42549 name: 3-(5-fluorouracil-1-yl)-L-alanine def: "An alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively)." [] synonym: "3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Fluorowillardiine" RELATED [ChemIDplus:] synonym: "2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid" RELATED [DrugBank:] synonym: "(S)-(-)-5-fluorowillardiine" RELATED [ChEBI:] synonym: "(S)-F-Willardiine" RELATED [KEGG COMPOUND:] synonym: "(S)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimmidinepropanoic acid" RELATED [ChemIDplus:] synonym: "C7H8FN3O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBWPFHJYSTVBCZ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FWD "PDBeChem" xref: CiteXplore:1371315 "PubMed citation" xref: Wikipedia:5-Fluorowillardiine "Wikipedia" xref: CiteXplore:16256076 "PubMed citation" xref: CiteXplore:11041846 "PubMed citation" xref: ChEMBL:299497 "ChEMBL COMPOUND" xref: CiteXplore:7566471 "PubMed citation" xref: CiteXplore:11487516 "PubMed citation" xref: ChemIDplus:140187-23-1 "CAS Registry Number" xref: CiteXplore:8640342 "PubMed citation" xref: Reaxys:7817206 "Reaxys Registry Number" xref: CiteXplore:8957243 "PubMed citation" xref: DrugBank:DB02966 "DrugBank" xref: KEGG COMPOUND:C13671 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37143 is_a: CHEBI:22278 relationship: has_role CHEBI:64102 [Term] id: CHEBI:43500 name: 3-(5-iodouracil-1-yl)-L-alanine relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37142 is_a: CHEBI:22278 [Term] id: CHEBI:41692 name: 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine is_a: CHEBI:48437 is_a: CHEBI:22278 [Term] id: CHEBI:46205 name: 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate is_a: CHEBI:35284 is_a: CHEBI:22278 is_a: CHEBI:48902 [Term] id: CHEBI:44743 name: N-(5'-phosphopyridoxyl)-D-alanine def: "An alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate." [] synonym: "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17N2O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PDD "PDBeChem" xref: PDB:2BMK "PDB" xref: DrugBank:DB01993 "DrugBank" xref: Beilstein:6072352 "Beilstein Registry Number" xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:22278 relationship: has_functional_parent CHEBI:17310 relationship: has_role CHEBI:53000 relationship: is_conjugate_acid_of CHEBI:59762 [Term] id: CHEBI:59566 name: N-[4-(4-nitrophenylphospho)butanoyl]alanine def: "An alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to nitrogen." [] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22278 [Term] id: CHEBI:44770 name: N-(5'-phosphopyridoxyl)-L-alanine alt_id: CHEBI:44971 alt_id: CHEBI:44749 alt_id: CHEBI:44767 def: "An alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate." [] synonym: "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17N2O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WACJCHFWJNNBPR-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15805602 "PubMed citation" xref: Beilstein:6072353 "Beilstein Registry Number" xref: CiteXplore:16790434 "PubMed citation" xref: PDBeChem:PP3 "PDBeChem" xref: PDBeChem:PDL "PDBeChem" xref: PDBeChem:PDA "PDBeChem" is_a: CHEBI:22278 relationship: has_functional_parent CHEBI:17310 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59132 relationship: is_conjugate_acid_of CHEBI:59763 [Term] id: CHEBI:62032 name: N(2)-carboxyethylguanine def: "An alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function." [] synonym: "N(2)-(1-carboxyethyl)guanine" RELATED [ChEBI:] synonym: "N-(6-oxo-6,9-dihydro-1H-purin-2-yl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "CEguanine" RELATED [ChEBI:] synonym: "C8H9N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9N5O3/c1-3(7(15)16)11-8-12-5-4(6(14)13-8)9-2-10-5/h2-3H,1H3,(H,15,16)(H3,9,10,11,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCGSWHBNBAHIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16598809 "PubMed citation" xref: CiteXplore:9846899 "PubMed citation" xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:22278 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:22617 name: arginine derivative is_a: CHEBI:25359 [Term] id: CHEBI:22440 name: alpha-N-substituted L-arginine is_a: CHEBI:22617 [Term] id: CHEBI:48720 name: argatroban alt_id: CHEBI:44028 alt_id: CHEBI:184 is_a: CHEBI:35358 is_a: CHEBI:26148 is_a: CHEBI:22440 is_a: CHEBI:26513 [Term] id: CHEBI:24658 name: hydroxy-L-arginine synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22617 is_a: CHEBI:24662 [Term] id: CHEBI:47815 name: gamma-hydroxy-L-arginine alt_id: CHEBI:20388 alt_id: CHEBI:10568 def: "A gamma-hydroxyarginine that has formula C6H14N4O3." [] synonym: "(2S)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Hydroxy-L-arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08284 "KEGG COMPOUND" xref: KEGG COMPOUND:61370-10-3 "CAS Registry Number" is_a: CHEBI:47829 is_a: CHEBI:24658 [Term] id: CHEBI:47816 name: (4R)-4-hydroxy-L-arginine def: "A gamma-hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "(2S,4R)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "(4R)-4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726796 "Beilstein Registry Number" is_a: CHEBI:47815 [Term] id: CHEBI:28538 name: N(omega)-hydroxy-L-arginine alt_id: CHEBI:21486 synonym: "N(G)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "N(omega)-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:53054-07-2 "CAS Registry Number" is_a: CHEBI:24658 [Term] id: CHEBI:43088 name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine def: "A N(5)-[(hydroxyamino)(imino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "N(5)-(N-hydroxycarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-OMEGA-HYDROXY-L-ARGININE" RELATED [PDBeChem:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:531204 "ChEMBL COMPOUND" xref: PDBeChem:HAR "PDBeChem" xref: Beilstein:4311588 "Beilstein Registry Number" is_a: CHEBI:28538 relationship: is_tautomer_of CHEBI:47819 is_a: CHEBI:47827 relationship: is_conjugate_base_of CHEBI:60107 [Term] id: CHEBI:47819 name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine def: "A N(omega)-hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "N(5)-[amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4310566 "Beilstein Registry Number" is_a: CHEBI:28538 relationship: is_tautomer_of CHEBI:43088 is_a: CHEBI:47826 relationship: is_tautomer_of CHEBI:60111 [Term] id: CHEBI:47821 name: N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine def: "A N(5)-[(E)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8415700 "Beilstein Registry Number" is_a: CHEBI:47819 is_a: CHEBI:47825 [Term] id: CHEBI:47822 name: N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine def: "A N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47819 is_a: CHEBI:7101 [Term] id: CHEBI:47817 name: N(delta)-hydroxy-L-arginine def: "A hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "N(5)-[amino(imino)methyl]-N(5)-hydroxy-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(aminoiminomethyl)-N(5)-hydroxy-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN(O)C(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWDSFGYQALRPMG-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6713408 "Beilstein Registry Number" xref: ChemIDplus:42599-90-6 "CAS Registry Number" is_a: CHEBI:24658 [Term] id: CHEBI:21645 name: N-acyl-L-arginine is_a: CHEBI:22617 is_a: CHEBI:21644 [Term] id: CHEBI:21681 name: N-benzoyl-D-arginines is_a: CHEBI:22617 [Term] id: CHEBI:16820 name: N-benzoyl-D-arginine alt_id: CHEBI:21679 alt_id: CHEBI:7250 alt_id: CHEBI:12489 def: "An N-benzoyl-D-arginine having the benzoyl group attached to the alpha-amino group." [] synonym: "N(alpha)-benzoyl-D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoyl-D-arginine" EXACT [KEGG COMPOUND:] synonym: "N-benzoyl-D-arginine" EXACT [UniProt:] synonym: "C13H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSYYQCDERUOEFI-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03001 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57908 is_a: CHEBI:21681 [Term] id: CHEBI:15766 name: N-benzoyl-D-arginine-4-nitroanilide alt_id: CHEBI:21680 alt_id: CHEBI:7251 alt_id: CHEBI:12490 def: "The 4-nitroanilide of N-benzoyl-D-arginine." [] synonym: "N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Bz-Arg-p-nitroanilide" RELATED [KEGG COMPOUND:] synonym: "N-Benzoyl-D-arginine-4-nitroanilide" EXACT [KEGG COMPOUND:] synonym: "N-benzoyl-D-arginine-4-nitroanilide" EXACT [UniProt:] synonym: "C19H22N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDYKIHMFYAPMZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04303 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57505 is_a: CHEBI:21681 [Term] id: CHEBI:15427 name: N(2)-(2-carboxyethyl)-L-arginine alt_id: CHEBI:13064 alt_id: CHEBI:7363 alt_id: CHEBI:21808 def: "An arginine derivative that has formula C9H18N4O4." [] synonym: "N(2)-(2-carboxyethyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-N2-(2-Carboxyethyl)arginine" RELATED [KEGG COMPOUND:] synonym: "N2-(2-carboxyethyl)arginine" RELATED [ChEBI:] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHWCFZJEIHZWMN-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06655 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57304 is_a: CHEBI:22617 [Term] id: CHEBI:17249 name: D-nopaline alt_id: CHEBI:7620 alt_id: CHEBI:4216 alt_id: CHEBI:12630 alt_id: CHEBI:7365 alt_id: CHEBI:21809 def: "An arginine derivative that has formula C11H20N4O6." [] synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" RELATED [IUBMB:] synonym: "(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nopaline" RELATED [KEGG COMPOUND:] synonym: "N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)" RELATED [KEGG COMPOUND:] synonym: "D-Nopaline" EXACT [KEGG COMPOUND:] synonym: "N2-(D-1,3-Dicarboxypropyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C11H20N4O6" RELATED FORMULA [ChEBI:] synonym: "C11H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKYZBGVKHTLTN-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C08508 "KEGG COMPOUND" xref: KEGG COMPOUND:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C01682 "KEGG COMPOUND" xref: KEGG COMPOUND:C04389 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58074 is_a: CHEBI:22617 [Term] id: CHEBI:15805 name: D-octopine alt_id: CHEBI:21810 alt_id: CHEBI:12631 alt_id: CHEBI:7366 def: "The (1R)-1-carboxyethyl derivative of L-arginine." [] synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" RELATED [IUBMB:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-octopine" EXACT [IUBMB:] synonym: "D-Octopine" EXACT [KEGG COMPOUND:] synonym: "L-Arginine, N2-(1-carboxyethyl)-, (R)-" RELATED [KEGG COMPOUND:] synonym: "L-Arginine, N2-[(1R)-1-carboxyethyl]-" RELATED [KEGG COMPOUND:] synonym: "D-(+)-Octopine" RELATED [KEGG COMPOUND:] synonym: "Arginine, N2-(1-carboxyethyl)-, L-" RELATED [KEGG COMPOUND:] synonym: "N2-(1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "Octopine" RELATED [KEGG COMPOUND:] synonym: "N2-(D-1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMXSCCDUAFEIOE-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34522-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C04137 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57520 is_a: CHEBI:22617 [Term] id: CHEBI:17705 name: N(2)-succinyl-L-arginine alt_id: CHEBI:7372 alt_id: CHEBI:21819 alt_id: CHEBI:12637 def: "An arginine derivative that has formula C10H18N4O5." [] synonym: "(2S)-5-carbamimidamido-2-[(3-carboxypropanoyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-succinyl-L-arginine" RELATED [ChEBI:] synonym: "N(2)-(3-carboxypropanoyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C10H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOXFSXIFQOWTD-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6977334 "Beilstein Registry Number" xref: KEGG COMPOUND:C03296 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58241 is_a: CHEBI:22617 [Term] id: CHEBI:27960 name: Ngamma-Nitro-L-arginine alt_id: CHEBI:21922 alt_id: CHEBI:7548 is_a: CHEBI:22617 [Term] id: CHEBI:15827 name: N(omega)-(ADP-D-ribosyl)-L-arginine alt_id: CHEBI:7364 alt_id: CHEBI:25684 alt_id: CHEBI:12633 def: "An arginine derivative that has formula C21H35N9O15P2." [] synonym: "Nomega-(ADP-D-ribosyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "adenosine 5'-{3-[1-(N(omega)-arginino)-1-deoxy-alpha-D-ribofuranos-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-(ADP-D-ribosyl)-L-arginine" EXACT [KEGG COMPOUND:] synonym: "C21H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVSYNGKNZFSSA-PTDVUUCPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01201 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:60267 relationship: has_functional_parent CHEBI:16960 is_a: CHEBI:22617 [Term] id: CHEBI:28224 name: Peptidyl-L-arginine alt_id: CHEBI:25911 alt_id: CHEBI:8010 is_a: CHEBI:22617 is_a: CHEBI:25914 [Term] id: CHEBI:18412 name: N(omega)-phospho-L-arginine alt_id: CHEBI:6187 alt_id: CHEBI:25686 alt_id: CHEBI:7066 alt_id: CHEBI:26052 alt_id: CHEBI:12612 def: "A phosphagen that has formula C6H15N4O5P." [] synonym: "N(omega)-phosphono-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[imino(phosphonoamino)methyl]-L-ornithine" RELATED [ChEBI:] synonym: "(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid" RELATED [ChEBI:] synonym: "Phospho-L-arginine" RELATED [ChemIDplus:] synonym: "N5-[Imino(phosphonoamino)methyl]L-ornithine" RELATED [KEGG COMPOUND:] synonym: "N-Phospho-L-arginine" RELATED [KEGG COMPOUND:] synonym: "L-Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphoarginine A" RELATED [KEGG COMPOUND:] synonym: "L-Arginine-NG-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "N(omega)-Phospho-L-arginine" EXACT [KEGG COMPOUND:] synonym: "omega-N-Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "omega-N-phospho-L-arginine" RELATED [ChEBI:] synonym: "alpha-amino-delta-phosphonoguanidinovaleric acid" RELATED [ChEBI:] synonym: "N-phospho-L-arginine" RELATED [UniProt:] synonym: "C6H15N4O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTIOCVIZPCTGO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C05945 "KEGG COMPOUND" xref: Beilstein:1729410 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:58477 is_a: CHEBI:64618 is_a: CHEBI:22617 is_a: CHEBI:26051 [Term] id: CHEBI:40764 name: 2-L-arginyl-1,3-benzothiazole-6-carboxylic acid is_a: CHEBI:37947 is_a: CHEBI:22617 is_a: CHEBI:25384 [Term] id: CHEBI:59962 name: argpyrimidine def: "A pyrimidine obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers." [] synonym: "N(5)-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine" RELATED [ChEBI:] synonym: "N(5)-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-ornithine" RELATED [ChEBI:] synonym: "N(5)-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-5-(5-hydroxy-4,6-dimethyl-pyrimidin-2-ylamino)-pentanoic acid" RELATED [ChEBI:] synonym: "C11H18N4O3" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCPBQSFZQHFSMR-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1867659 "Patent" xref: Beilstein:8853749 "Beilstein Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:16037299 "PubMed citation" xref: CiteXplore:15281912 "PubMed citation" xref: Reaxys:8853749 "Reaxys Registry Number" xref: Patent:JP11246599 "Patent" is_a: CHEBI:39447 is_a: CHEBI:22617 relationship: has_role CHEBI:53000 [Term] id: CHEBI:22654 name: asparagine derivative is_a: CHEBI:25359 [Term] id: CHEBI:21832 name: N(4)-(ADP-ribosyl)-L-asparagine is_a: CHEBI:22654 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:25915 name: peptidyl-asparagine is_a: CHEBI:22654 is_a: CHEBI:25914 [Term] id: CHEBI:22661 name: aspartic acid derivative is_a: CHEBI:25359 [Term] id: CHEBI:15836 name: 4-phospho-L-aspartic acid alt_id: CHEBI:1925 alt_id: CHEBI:20472 alt_id: CHEBI:21246 alt_id: CHEBI:13062 def: "The 4-phospho derivative of L-aspartic acid." [] synonym: "(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-4-yl phosphate" RELATED [ChEBI:] synonym: "4-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-beta-aspartyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-4-Aspartyl phosphate" RELATED [KEGG COMPOUND:] synonym: "4-phospho-L-aspartic acid" EXACT [ChEBI:] synonym: "L-4-aspartyl phosphate" RELATED [UniProt:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03082 "KEGG COMPOUND" is_a: CHEBI:36951 relationship: is_conjugate_acid_of CHEBI:57535 is_a: CHEBI:22661 relationship: is_conjugate_acid_of CHEBI:30407 [Term] id: CHEBI:23276 name: cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester is_a: CHEBI:22661 [Term] id: CHEBI:50616 name: iminoaspartic acid alt_id: CHEBI:5878 alt_id: CHEBI:24784 def: "A succinic acid derivative having an imino group at the 2-position." [] synonym: "iminosuccinate" RELATED [ChEBI:] synonym: "iminosuccinic acid" RELATED [ChEBI:] synonym: "2-iminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Iminoaspartate" RELATED [KEGG COMPOUND:] synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79067-61-1 "CAS Registry Number" xref: KEGG COMPOUND:C05840 "KEGG COMPOUND" is_a: CHEBI:33272 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:58831 is_a: CHEBI:22661 [Term] id: CHEBI:24820 name: indole-aspartic acid conjugate synonym: "indole-aspartic acid conjugates" RELATED [ChEBI:] is_a: CHEBI:22661 is_a: CHEBI:24828 [Term] id: CHEBI:21466 name: N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:21482 name: N-(dioxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 [Term] id: CHEBI:21487 name: N-(oxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 [Term] id: CHEBI:21480 name: N-[1-(4-O-beta-glucosyl-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:21492 name: N-[(3-O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:46749 name: L-3-aminosuccinimide alt_id: CHEBI:21249 alt_id: CHEBI:45787 is_a: CHEBI:22661 relationship: has_functional_parent CHEBI:9307 [Term] id: CHEBI:21251 name: L-beta-carboxyaspartic acid is_a: CHEBI:22661 is_a: CHEBI:27093 [Term] id: CHEBI:21254 name: L-beta-methylthioaspartic acid is_a: CHEBI:22661 [Term] id: CHEBI:16378 name: threo-3-methyl-L-aspartate(2-) alt_id: CHEBI:21399 alt_id: CHEBI:13066 def: "An aspartic acid derivative that has formula C5H7NO4." [] synonym: "(3S)-3-methyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-methylaspartate" RELATED [UniProt:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:58724 is_a: CHEBI:22661 [Term] id: CHEBI:21654 name: N-acyl-aspartic acid is_a: CHEBI:22661 [Term] id: CHEBI:15779 name: N-acyl-D-aspartic acid alt_id: CHEBI:12475 alt_id: CHEBI:7225 alt_id: CHEBI:21633 def: "Any D-aspartic acid derivative carrying an N-acyl-substituent." [] synonym: "N-Acyl-D-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-aspartic acids" RELATED [ChEBI:] synonym: "C5H6NO5R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06380 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57512 is_a: CHEBI:21654 is_a: CHEBI:15778 [Term] id: CHEBI:25916 name: peptidyl-aspartate is_a: CHEBI:22661 is_a: CHEBI:25914 [Term] id: CHEBI:47980 name: threo-3-methyl-L-aspartic acid alt_id: CHEBI:6334 alt_id: CHEBI:39908 def: "An aspartic acid derivative having a 3-methyl substituent." [] synonym: "threo-3-methyl-L-aspartic acid" EXACT [UniProt:] synonym: "(2S,3S)-2-amino-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-methyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-Methylaspartate" RELATED [KEGG COMPOUND:] synonym: "2S,3S-3-METHYLASPARTIC ACID" RELATED [PDBeChem:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:224086 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03618 "KEGG COMPOUND" xref: Beilstein:4664207 "Beilstein Registry Number" xref: Beilstein:1724461 "Beilstein Registry Number" xref: PDBeChem:3MD "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58724 is_a: CHEBI:22661 [Term] id: CHEBI:45856 name: N-\{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl\}-L-aspartic acid is_a: CHEBI:48117 is_a: CHEBI:22661 is_a: CHEBI:22600 [Term] id: CHEBI:60887 name: 3-hydroxy-D-aspartic acid def: "An aspartic acid derivative in which D-aspartic acid is substituted at position 3 by a hydroxy group." [] synonym: "(2R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:] synonym: "3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-ZILXKATJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22661 relationship: is_enantiomer_of CHEBI:48423 [Term] id: CHEBI:60893 name: (3S)-3-hydroxy-D-aspartic acid def: "A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration." [] synonym: "(3S)-3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-3-hydroxy-D-aspartic acid" RELATED [ChEBI:] synonym: "(2R,3S)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:] synonym: "erythro-beta-hydroxy-D-aspartic acid" RELATED [ChEBI:] synonym: "D-erythro-3-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "(2R,3S)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NCGGTJAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12835921 "PubMed citation" xref: Beilstein:2046209 "Beilstein Registry Number" is_a: CHEBI:60887 relationship: is_conjugate_acid_of CHEBI:60894 relationship: is_enantiomer_of CHEBI:17576 [Term] id: CHEBI:60897 name: (3R)-3-hydroxy-D-aspartic acid def: "A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration." [] synonym: "(R,R)-3-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "threo-beta-hydroxy-D-aspartic acid" RELATED [ChEBI:] synonym: "threo-D-3-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "D-threo-3-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-beta-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "(2R,3R)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:] synonym: "threo-3-hydroxy-D-aspartic acid" RELATED [ChEBI:] synonym: "(2R,3R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2046211 "Reaxys Registry Number" xref: CiteXplore:12835921 "PubMed citation" xref: ChEMBL:805505 "ChEMBL COMPOUND" is_a: CHEBI:60887 relationship: is_enantiomer_of CHEBI:10696 relationship: is_conjugate_acid_of CHEBI:60898 [Term] id: CHEBI:63621 name: saquinavir alt_id: CHEBI:9028 def: "An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease." [] synonym: "N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fortovase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "saquinavir" RELATED INN [KEGG DRUG:] synonym: "C38H50N6O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22024400 "PubMed citation" xref: KEGG DRUG:D00429 "KEGG DRUG" xref: DrugBank:DB01232 "DrugBank" xref: CiteXplore:22136805 "PubMed citation" xref: CiteXplore:21819804 "PubMed citation" xref: CiteXplore:21600016 "PubMed citation" xref: KEGG DRUG:127779-20-8 "CAS Registry Number" xref: ChemIDplus:127779-20-8 "CAS Registry Number" xref: CiteXplore:21819645 "PubMed citation" xref: Patent:EP432695 "Patent" xref: CiteXplore:21135186 "PubMed citation" xref: Wikipedia:Saquinavir "Wikipedia" xref: CiteXplore:22159894 "PubMed citation" xref: CiteXplore:22150669 "PubMed citation" xref: CiteXplore:21683096 "PubMed citation" xref: Patent:US5196438 "Patent" xref: Reaxys:5469491 "Reaxys Registry Number" xref: CiteXplore:22104402 "PubMed citation" is_a: CHEBI:26513 is_a: CHEBI:22661 relationship: has_role CHEBI:35660 relationship: has_role CHEBI:36044 [Term] id: CHEBI:22823 name: beta-alanine derivative is_a: CHEBI:25359 relationship: has_functional_parent CHEBI:16958 [Term] id: CHEBI:28825 name: beta-alanine betaine alt_id: CHEBI:10344 alt_id: CHEBI:22822 def: "An amino-acid betaine that has formula C6H13NO2." [] synonym: "3-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylalanine" RELATED [KEGG COMPOUND:] synonym: "beta-Alaninebetaine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZVSMNFVFBOTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6458-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C08263 "KEGG COMPOUND" is_a: CHEBI:22860 is_a: CHEBI:22823 [Term] id: CHEBI:18261 name: N-carbamoyl-beta-alanine alt_id: CHEBI:21690 alt_id: CHEBI:12495 alt_id: CHEBI:46352 alt_id: CHEBI:1671 def: "A beta-alanine derivative that is propionic acid bearing a ureido group at position 3." [] synonym: "3-Ureidopropionic acid" RELATED [HMDB:] synonym: "N-(aminocarbonyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "N-carbamoyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(carbamoylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ureidopropanoic acid" RELATED [ChEBI:] synonym: "3-ureidopropanoic acid" RELATED [HMDB:] synonym: "Ureidopropionic acid" RELATED [HMDB:] synonym: "3-[(aminocarbonyl)amino]propanoic acid" RELATED [ChEBI:] synonym: "N-carbamoyl-beta-alanine" EXACT [ChEBI:] synonym: "N-carbamoyl-beta-alanine" EXACT [PDBeChem:] synonym: "N-(AMINOCARBONYL)-BETA-ALANINE" RELATED [PDBeChem:] synonym: "3-Ureidopropionate" RELATED [KEGG COMPOUND:] synonym: "beta-Ureidopropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "N-Carbamoyl-beta-alanine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:675230 "Gmelin Registry Number" xref: Reaxys:1705263 "Reaxys Registry Number" xref: Wikipedia:3-Ureidopropionic_acid "Wikipedia" xref: Beilstein:1705263 "Beilstein Registry Number" xref: CiteXplore:1536562 "PubMed citation" xref: MetaCyc:3-UREIDO-PROPIONATE "MetaCyc" xref: ChEMBL:125482 "ChEMBL COMPOUND" xref: HMDB:HMDB00026 "HMDB" xref: ChemIDplus:462-88-4 "CAS Registry Number" xref: PDBeChem:URP "PDBeChem" xref: KEGG COMPOUND:C02642 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11892 relationship: has_functional_parent CHEBI:30768 relationship: has_role CHEBI:25212 is_a: CHEBI:22823 [Term] id: CHEBI:21694 name: N-carboxy-beta-alanine def: "A beta-alanine derivative that has formula C4H7NO4." [] synonym: "3-(carboxyamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMPFGWDOGVQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22823 is_a: CHEBI:35692 [Term] id: CHEBI:43991 name: malonamic acid alt_id: CHEBI:43988 alt_id: CHEBI:32384 def: "A beta-alanine derivative that has formula C3H5NO3." [] synonym: "malonamic acid" EXACT [ChemIDplus:] synonym: "3-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MLM "PDBeChem" xref: Gmelin:1997201 "Gmelin Registry Number" xref: ChemIDplus:2345-56-4 "CAS Registry Number" xref: Beilstein:774046 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:49102 is_a: CHEBI:22823 [Term] id: CHEBI:28334 name: malonamoyl-CoA alt_id: CHEBI:25129 alt_id: CHEBI:6659 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-amino-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "malonamoyl-coenzyme A" RELATED [ChEBI:] synonym: "Malonamoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRWKKOAUSKOTIG-DVVLENMVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06625 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:43991 [Term] id: CHEBI:25848 name: pantothenic acids def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." [] relationship: has_role CHEBI:23357 relationship: has_role CHEBI:27314 is_a: CHEBI:22823 [Term] id: CHEBI:25845 name: pantetheines is_a: CHEBI:25848 [Term] id: CHEBI:16753 name: pantetheine alt_id: CHEBI:25843 alt_id: CHEBI:7913 alt_id: CHEBI:14734 def: "An amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine." [] synonym: "D-Pantetheine" RELATED [ChemIDplus:] synonym: "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Lactobacillus bulgaricus factor" RELATED [ChemIDplus:] synonym: "Pantetheine" EXACT [KEGG COMPOUND:] synonym: "C11H22N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNXZGRMVNNHPCA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21440446 "PubMed citation" xref: Reaxys:1714196 "Reaxys Registry Number" xref: CiteXplore:21912874 "PubMed citation" xref: ChemIDplus:496-65-1 "CAS Registry Number" xref: MetaCyc:CPD-511 "MetaCyc" xref: CiteXplore:18805469 "PubMed citation" xref: Wikipedia:Pantetheine "Wikipedia" xref: KEGG COMPOUND:496-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00831 "KEGG COMPOUND" relationship: has_role CHEBI:25212 is_a: CHEBI:25845 [Term] id: CHEBI:26073 name: phosphopantetheine synonym: "phosphopantetheines" RELATED [ChEBI:] is_a: CHEBI:25845 is_a: CHEBI:37481 [Term] id: CHEBI:16858 name: pantetheine 4'-phosphate alt_id: CHEBI:11916 alt_id: CHEBI:14738 alt_id: CHEBI:14736 alt_id: CHEBI:25844 alt_id: CHEBI:14825 alt_id: CHEBI:7914 alt_id: CHEBI:14735 def: "A phosphopantetheine that has formula C11H23N2O7PS." [] synonym: "Psh-4'-P" RELATED [ChemIDplus:] synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pantotheine-4'-phosphate" RELATED [UM-BBD:] synonym: "4'-Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2226-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C01134 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:47942 is_a: CHEBI:26073 [Term] id: CHEBI:4222 name: D-pantetheine 4'-phosphate alt_id: CHEBI:45012 def: "Pantetheine 4'-phosphate with D (R) configuration at the 2' position." [] synonym: "N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide" RELATED [ChemIDplus:] synonym: "Pantetheine-4'-phosphate" RELATED [ChemIDplus:] synonym: "O(4)-phosphono-D-pantethein" RELATED [ChEBI:] synonym: "Phosphopantetheine" RELATED [ChemIDplus:] synonym: "Psh-4'-P" RELATED [ChemIDplus:] synonym: "D-Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:] synonym: "4'-PHOSPHOPANTETHEINE" RELATED [PDBeChem:] synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01134 "KEGG COMPOUND" xref: Reaxys:1716796 "Reaxys Registry Number" xref: ChemIDplus:2226-71-3 "CAS Registry Number" xref: PDBeChem:PNS "PDBeChem" is_a: CHEBI:16858 relationship: is_conjugate_acid_of CHEBI:61723 relationship: has_role CHEBI:26348 [Term] id: CHEBI:28228 name: S-acetylphosphopantotheine alt_id: CHEBI:12739 alt_id: CHEBI:8941 alt_id: CHEBI:22030 def: "A phosphopantetheine that has formula C13H25N2O8PS." [] synonym: "S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Acetylphosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "C13H25N2O8PS" RELATED FORMULA [ChEBI:] synonym: "C13H25N2O8PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJFWMDFTVVFMHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6784226 "Beilstein Registry Number" xref: KEGG COMPOUND:C03725 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58555 is_a: CHEBI:26073 [Term] id: CHEBI:21984 name: O(3)-(pantetheinylphospho)-L-serine is_a: CHEBI:26073 is_a: CHEBI:21968 [Term] id: CHEBI:47942 name: pantetheine 4'-phosphate(2-) def: "A phosphopantetheine that has formula C11H21N2O7PS." [] synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pantetheine 4'-phosphate" RELATED [UniProt:] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:26073 relationship: is_conjugate_base_of CHEBI:16858 [Term] id: CHEBI:47982 name: pantetheine 4'-phosphate group synonym: "{[3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butoxy]phosphinato}oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47942 is_a: CHEBI:64775 [Term] id: CHEBI:64896 name: O-(pantetheine-4'-phosphoryl)serine def: "A serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group." [] synonym: "O-(hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H28N3O9PS" RELATED FORMULA [ChEBI:] synonym: "[H]SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVRAFVIBQUUZKZ-ONGXEEELSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26649 relationship: has_part CHEBI:47982 [Term] id: CHEBI:61723 name: D-pantetheine 4'-phosphate(2-) def: "Pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3." [] synonym: "D-pantetheine 4'-phosphate" RELATED [UniProt:] synonym: "N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:PANTETHEINE-P "MetaCyc" is_a: CHEBI:47942 relationship: is_conjugate_base_of CHEBI:4222 relationship: has_role CHEBI:26348 [Term] id: CHEBI:47981 name: S-acylpantetheine 4'-phosphate(2-) synonym: "N-[2-(acylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O8PSR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26073 [Term] id: CHEBI:47983 name: S-acylpantetheine 4'-phosphate group synonym: "({4-[(3-{[2-(acylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O8PSR" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47981 is_a: CHEBI:64775 [Term] id: CHEBI:25847 name: pantothenates is_a: CHEBI:25848 [Term] id: CHEBI:29032 name: (R)-pantothenate alt_id: CHEBI:18700 alt_id: CHEBI:11008 def: "A pantothenate that has formula C9H16NO5." [] synonym: "pantothenate" RELATED [ChemIDplus:] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)" RELATED [ChemIDplus:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Pantothenate" EXACT [KEGG COMPOUND:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20938-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" xref: Gmelin:775395 "Gmelin Registry Number" is_a: CHEBI:16454 relationship: is_conjugate_base_of CHEBI:46905 is_a: CHEBI:25847 [Term] id: CHEBI:16454 name: pantothenate alt_id: CHEBI:25846 alt_id: CHEBI:14739 def: "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group." [] synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI:] synonym: "pantothenate" EXACT [UniProt:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:21463532 "PubMed citation" relationship: is_conjugate_base_of CHEBI:7916 is_a: CHEBI:25847 [Term] id: CHEBI:7916 name: pantothenic acid def: "The amide formed from pantoic acid and beta-alanine." [] synonym: "Pantothenic acid" EXACT [KEGG COMPOUND:] synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine" RELATED [ChEBI:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pantothenic_acid "Wikipedia" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" xref: ChemIDplus:599-54-2 "CAS Registry Number" xref: DrugBank:DB01783 "DrugBank" xref: Beilstein:1727062 "Beilstein Registry Number" xref: KEGG DRUG:D07413 "KEGG DRUG" is_a: CHEBI:25848 relationship: is_conjugate_acid_of CHEBI:16454 [Term] id: CHEBI:46905 name: (R)-pantothenic acid alt_id: CHEBI:18701 alt_id: CHEBI:44679 def: "A pantothenic acid that has formula C9H17NO5." [] synonym: "vitamin B5" RELATED [ChemIDplus:] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "Pantothenic acid" RELATED [KEGG COMPOUND:] synonym: "D-pantothenic acid" RELATED [ChemIDplus:] synonym: "chick antidermatitis factor" RELATED [ChemIDplus:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus:] synonym: "PANTOTHENOIC ACID" RELATED [PDBeChem:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pantothenic_Acid "Wikipedia" xref: ChEMBL:554250 "ChEMBL COMPOUND" xref: KEGG COMPOUND:79-83-4 "CAS Registry Number" xref: ChemIDplus:79-83-4 "CAS Registry Number" xref: ChemIDplus:1727064 "Beilstein Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" xref: PDBeChem:PAU "PDBeChem" relationship: is_conjugate_acid_of CHEBI:29032 is_a: CHEBI:7916 [Term] id: CHEBI:15905 name: (R)-4'-phosphopantothenic acid alt_id: CHEBI:4082 alt_id: CHEBI:18702 def: "An amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid." [] synonym: "phosphopantothenic acid" RELATED [ChemIDplus:] synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" RELATED [IUPAC:] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "(R)-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "D-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "C9H18NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4754999 "Beilstein Registry Number" xref: ChemIDplus:5875-50-3 "CAS Registry Number" xref: CiteXplore:19666462 "PubMed citation" xref: KEGG COMPOUND:C03492 "KEGG COMPOUND" is_a: CHEBI:37481 relationship: has_functional_parent CHEBI:46905 relationship: is_conjugate_acid_of CHEBI:12886 [Term] id: CHEBI:12886 name: (R)-4'-phosphopantothenate(1-) def: "An amidoalkyl phosphate that has formula C9H17NO8P." [] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:46905 is_a: CHEBI:37481 relationship: is_conjugate_base_of CHEBI:15905 relationship: is_conjugate_acid_of CHEBI:20891 [Term] id: CHEBI:20891 name: (R)-4'-phosphopantothenate(2-) def: "An amidoalkyl phosphate that has formula C9H16NO8P." [] synonym: "3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9284851 "Beilstein Registry Number" is_a: CHEBI:37481 relationship: is_conjugate_base_of CHEBI:12886 relationship: has_functional_parent CHEBI:46905 relationship: is_conjugate_acid_of CHEBI:10986 [Term] id: CHEBI:31959 name: pantethine def: "An organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group." [] synonym: "Bis(pantothenamidoethyl) disulfide" RELATED [ChemIDplus:] synonym: "N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide" RELATED [HMDB:] synonym: "Pantetina" RELATED [ChemIDplus:] synonym: "Pantomin" RELATED [ChemIDplus:] synonym: "(R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)" RELATED [ChemIDplus:] synonym: "D-Bis(N-pantothenyl-beta-aminoethyl) disulfide" RELATED [ChemIDplus:] synonym: "D-pantethine" RELATED [ChEBI:] synonym: "(2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H42N4O8S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01234 "KEGG DRUG" xref: Reaxys:1718252 "Reaxys Registry Number" xref: ChemIDplus:16816-67-4 "CAS Registry Number" xref: HMDB:HMDB03828 "HMDB" xref: CiteXplore:21155629 "PubMed citation" xref: KEGG COMPOUND:16816-67-4 "CAS Registry Number" xref: CiteXplore:21551303 "PubMed citation" xref: Wikipedia:Pantethine "Wikipedia" xref: CiteXplore:21963510 "PubMed citation" xref: CiteXplore:20416081 "PubMed citation" xref: KEGG COMPOUND:C12661 "KEGG COMPOUND" xref: CiteXplore:21925346 "PubMed citation" xref: CiteXplore:20351285 "PubMed citation" is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:7916 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:23354 [Term] id: CHEBI:63227 name: hapten GNL def: "An azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine." [] synonym: "N-[6-({[(1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoyl]-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "GNL hapten" RELATED [ChEBI:] synonym: "GNL" RELATED [ChEBI:] synonym: "C24H35N2O8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H35N2O8P/c1-26-17-11-12-19(26)23(20(16-17)34-35(31,32)18-8-4-2-5-9-18)24(30)33-15-7-3-6-10-21(27)25-14-13-22(28)29/h2,4-5,8-9,17,19-20,23H,3,6-7,10-16H2,1H3,(H,25,27)(H,28,29)(H,31,32)/t17-,19+,20-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCVMZQUXSKASCG-JBYGMCGMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8812525 "Reaxys Registry Number" xref: CiteXplore:17084858 "PubMed citation" xref: CiteXplore:11206477 "PubMed citation" xref: CiteXplore:16472740 "PubMed citation" is_a: CHEBI:38295 relationship: has_functional_parent CHEBI:4743 is_a: CHEBI:22823 is_a: CHEBI:37592 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64295 name: N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine def: "A beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine." [] synonym: "N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N2O3/c1-20-14-8-4-2-6-12(14)17(13-7-3-5-9-15(13)20)18(23)19-11-10-16(21)22/h2-9,17H,10-11H2,1H3,(H,19,23)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=DGWZJMOFKVMECV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12093912 "PubMed citation" is_a: CHEBI:22213 is_a: CHEBI:22823 relationship: has_role CHEBI:59174 [Term] id: CHEBI:23024 name: carboxyamino acid is_a: CHEBI:25359 [Term] id: CHEBI:21299 name: L-gamma-carboxyglutamic acid is_a: CHEBI:23024 is_a: CHEBI:24315 is_a: CHEBI:27093 [Term] id: CHEBI:23324 name: citrullines is_a: CHEBI:25359 [Term] id: CHEBI:17443 name: L-homocitrulline alt_id: CHEBI:6244 alt_id: CHEBI:21328 alt_id: CHEBI:13121 def: "A citrulline that has formula C7H15N3O3." [] synonym: "(2S)-2-amino-6-(carbamoylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-carbamoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(aminocarbonyl)-L-lysine" RELATED [ChemIDplus:] synonym: "L-Homocitrulline" EXACT [KEGG COMPOUND:] synonym: "C7H15N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1190-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C02427 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58148 is_a: CHEBI:23324 [Term] id: CHEBI:28512 name: N-Acyl-L-citrulline alt_id: CHEBI:7235 alt_id: CHEBI:21648 is_a: CHEBI:23324 is_a: CHEBI:21644 [Term] id: CHEBI:18211 name: citrulline alt_id: CHEBI:14002 alt_id: CHEBI:3730 def: "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position." [] synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "dl-citrulline" RELATED [NIST Chemistry WebBook:] synonym: "citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "citrulina" RELATED [ChEBI:] synonym: "Cit" RELATED [IUPAC:] synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI:] synonym: "Citrullin" RELATED [ChEBI:] synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "citrulline" EXACT [UniProt:] synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Citrulline" EXACT [KEGG COMPOUND:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19144577 "PubMed citation" xref: CiteXplore:18989563 "PubMed citation" xref: CiteXplore:21129371 "PubMed citation" xref: CiteXplore:11113071 "PubMed citation" xref: CiteXplore:16082501 "PubMed citation" xref: Reaxys:1725417 "Reaxys Registry Number" xref: CiteXplore:18440672 "PubMed citation" xref: CiteXplore:18437289 "PubMed citation" xref: CiteXplore:11094453 "PubMed citation" xref: ChemIDplus:627-77-0 "CAS Registry Number" xref: CiteXplore:1378088 "PubMed citation" xref: Wikipedia:Citrulline "Wikipedia" xref: CiteXplore:17513438 "PubMed citation" xref: Beilstein:1725417 "Beilstein Registry Number" xref: CiteXplore:17558653 "PubMed citation" xref: CiteXplore:11696417 "PubMed citation" xref: CiteXplore:16708633 "PubMed citation" xref: CiteXplore:17005970 "PubMed citation" xref: CiteXplore:21482070 "PubMed citation" xref: NIST Chemistry WebBook:627-77-0 "CAS Registry Number" xref: Beilstein:2328251 "Beilstein Registry Number" xref: CiteXplore:17693747 "PubMed citation" is_a: CHEBI:23324 relationship: has_role CHEBI:59174 [Term] id: CHEBI:16349 name: L-citrulline alt_id: CHEBI:41489 alt_id: CHEBI:21257 alt_id: CHEBI:13092 alt_id: CHEBI:6203 def: "The L-enantiomer of citrulline." [] synonym: "N(5)-(aminocarbonyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "(S)-2-Amino-5-ureidopentanoic acid" RELATED [HMDB:] synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-5-ureidovaleric acid" RELATED [HMDB:] synonym: "delta-ureidonorvaline" RELATED [ChemIDplus:] synonym: "alpha-amino-delta-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "Cit" RELATED [ChemIDplus:] synonym: "N5-carbamoylornithine" RELATED [DrugBank:] synonym: "N5-(Aminocarbonyl)ornithine" RELATED [DrugBank:] synonym: "L-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "N(delta)-carbamylornithine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CITRULLINE" RELATED [PDBeChem:] synonym: "L-Citrulline" EXACT [KEGG COMPOUND:] synonym: "2-Amino-5-ureidovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6055157 "Beilstein Registry Number" xref: HMDB:HMDB00904 "HMDB" xref: CiteXplore:11862757 "PubMed citation" xref: CiteXplore:21955999 "PubMed citation" xref: Beilstein:1725416 "Beilstein Registry Number" xref: CiteXplore:22345866 "PubMed citation" xref: ChEMBL:554243 "ChEMBL COMPOUND" xref: Gmelin:774677 "Gmelin Registry Number" xref: Reaxys:1725416 "Reaxys Registry Number" xref: MetaCyc:L-CITRULLINE "MetaCyc" xref: CiteXplore:18022291 "PubMed citation" xref: CiteXplore:22402472 "PubMed citation" xref: DrugBank:DB00155 "DrugBank" xref: Wikipedia:Citrulline "Wikipedia" xref: CiteXplore:21915076 "PubMed citation" xref: CiteXplore:22348173 "PubMed citation" xref: CiteXplore:22388927 "PubMed citation" xref: CiteXplore:19173225 "PubMed citation" xref: CiteXplore:22402328 "PubMed citation" xref: CiteXplore:21067832 "PubMed citation" xref: CiteXplore:22119809 "PubMed citation" xref: KEGG DRUG:D07706 "KEGG DRUG" xref: CiteXplore:22387109 "PubMed citation" xref: CiteXplore:22512552 "PubMed citation" xref: PDBeChem:CIR "PDBeChem" xref: ChemIDplus:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C00327 "KEGG COMPOUND" is_a: CHEBI:18211 relationship: is_enantiomer_of CHEBI:49007 relationship: is_tautomer_of CHEBI:57743 relationship: has_role CHEBI:61908 relationship: has_role CHEBI:50267 [Term] id: CHEBI:51309 name: N(2)-succinyl-L-citrulline def: "The N(2)-succinoyl derivative of L-citrulline." [] synonym: "N(5)-carbamoyl-N(2)-(3-carboxypropanoyl)-L-ornithine" RELATED [IUPAC:] synonym: "N-succinyl-L-citrulline" RELATED [ChEBI:] synonym: "N(5)-carbamoyl-N(2)-(3-carboxylatopropanoyl)-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17N3O6" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSZFGMMEPZVGMH-LURJTMIESA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16349 is_a: CHEBI:21815 relationship: is_conjugate_acid_of CHEBI:58862 [Term] id: CHEBI:49007 name: D-citrulline def: "A citrulline that has formula C6H13N3O3." [] synonym: "D-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-carbamoyl-D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N3O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725415 "Beilstein Registry Number" is_a: CHEBI:18211 relationship: is_enantiomer_of CHEBI:16349 [Term] id: CHEBI:23591 name: dehydroamino acid is_a: CHEBI:25359 [Term] id: CHEBI:18820 name: (Z)-2-aminobutenoic acid def: "A dehydroamino acid that has formula C4H7NO2." [] synonym: "(Z)2,3-didehydrobutyrine" RELATED [ChEBI:] synonym: "(2Z)-2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydrothreonine" RELATED [ChEBI:] synonym: "(Z)-dehydrobutyrine" RELATED [ChEBI:] synonym: "alpha,beta-Dehydroaminobutyric acid" RELATED [ChemIDplus:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71018-10-5 "CAS Registry Number" is_a: CHEBI:23591 is_a: CHEBI:26987 relationship: has_functional_parent CHEBI:17217 [Term] id: CHEBI:23596 name: dehydrotyrosine is_a: CHEBI:23591 is_a: CHEBI:27177 [Term] id: CHEBI:53647 name: dehydroglycine def: "The 1,2-didehydro derivative of glycine." [] synonym: "Iminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "iminoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Iminoglycine" RELATED [ChemIDplus:] synonym: "C2H3NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMUHOAONWHJBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8133071 "Beilstein Registry Number" xref: Gmelin:1780785 "Gmelin Registry Number" xref: KEGG COMPOUND:C15809 "KEGG COMPOUND" xref: SUBMITTER:17969213 "PubMed citation" xref: ChemIDplus:4472-12-2 "CAS Registry Number" xref: KEGG COMPOUND:4472-12-2 "CAS Registry Number" is_a: CHEBI:23591 relationship: is_conjugate_acid_of CHEBI:53664 [Term] id: CHEBI:15802 name: alpha,beta-didehydrotryptophan alt_id: CHEBI:12286 alt_id: CHEBI:59192 alt_id: CHEBI:22366 alt_id: CHEBI:10203 def: "A dehydroamino acid that is the 2,3-didehydro derivative of tryptophan." [] synonym: "(Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid" RELATED [ChEBI:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)acrylic acid" RELATED [IUPAC:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-amino-3-(1H-indol-3-yl)acrylic acid" RELATED [ChEBI:] synonym: "alpha,beta-Didehydrotryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:] synonym: "C11H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(=C/c1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAJMKJPBQFASJ-UITAMQMPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6327993 "Reaxys Registry Number" xref: KEGG COMPOUND:C06732 "KEGG COMPOUND" is_a: CHEBI:23591 relationship: is_tautomer_of CHEBI:59193 relationship: is_conjugate_acid_of CHEBI:57519 is_a: CHEBI:27164 [Term] id: CHEBI:59193 name: alpha,beta-didehydrotryptophan zwitterion def: "Zwitterionic imine tautomer of alpha,beta-didehydrotryptophan." [] synonym: "2-iminio-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=LKYWXXAVLLVJAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 is_a: CHEBI:23591 is_a: CHEBI:27164 relationship: is_tautomer_of CHEBI:15802 [Term] id: CHEBI:59194 name: 2-iminio-3-(7-chloroindol-3-yl)propanoate def: "Zwitterionic imine tautomer of 7-chloro-alpha,beta-didehydrotryptophan." [] synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminiopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLZHCIMBPNTHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 is_a: CHEBI:27164 is_a: CHEBI:23591 relationship: is_tautomer_of CHEBI:59195 relationship: is_conjugate_acid_of CHEBI:59887 [Term] id: CHEBI:59195 name: 7-chloro-alpha,beta-didehydrotryptophan def: "The alpha,beta-didehydro derivative of 7-chlorotryptophan." [] synonym: "(2Z)-2-amino-3-(7-chloro-1H-indol-3-yl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:] synonym: "N\\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-5,14H,13H2,(H,15,16)/b9-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WPILHRVTMVNLNE-WTKPLQERSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23591 is_a: CHEBI:27164 relationship: is_tautomer_of CHEBI:59194 [Term] id: CHEBI:24315 name: glutamic acid derivative is_a: CHEBI:25359 [Term] id: CHEBI:15336 name: agaritine alt_id: CHEBI:22272 alt_id: CHEBI:13746 alt_id: CHEBI:2510 def: "A phenylhydrazine that has formula C12H17N3O4." [] synonym: "beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine" RELATED [ChEBI:] synonym: "2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)" RELATED [ChemIDplus:] synonym: "Agaritine" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "C12H17N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSPQXBFDCGXIZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:757731 "Beilstein Registry Number" xref: ChemIDplus:2757-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01550 "KEGG COMPOUND" xref: KEGG COMPOUND:2757-90-6 "CAS Registry Number" relationship: is_tautomer_of CHEBI:57285 is_a: CHEBI:25996 is_a: CHEBI:24315 [Term] id: CHEBI:19745 name: 2-oxoglutamic acid is_a: CHEBI:24315 is_a: CHEBI:19732 [Term] id: CHEBI:24659 name: hydroxy-L-glutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:32809 name: 3-hydroxy-L-glutamic acid alt_id: CHEBI:1529 alt_id: CHEBI:20054 def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamic acid" EXACT [UniProt:] synonym: "3-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C(O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2502272 "Beilstein Registry Number" xref: KEGG COMPOUND:C03066 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32810 is_a: CHEBI:24659 [Term] id: CHEBI:48063 name: (R)-3-hydroxy-L-glutamic acid def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(3R)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-FONMRSAGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725027 "Beilstein Registry Number" is_a: CHEBI:32809 [Term] id: CHEBI:48064 name: (S)-3-hydroxy-L-glutamic acid def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S,3S)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "(3S)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725028 "Beilstein Registry Number" is_a: CHEBI:32809 [Term] id: CHEBI:32811 name: 4-hydroxy-L-glutamic acid alt_id: CHEBI:1851 alt_id: CHEBI:20390 def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1868867 "Beilstein Registry Number" xref: KEGG COMPOUND:C03079 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32812 is_a: CHEBI:24659 is_a: CHEBI:24662 [Term] id: CHEBI:21306 name: L-glutamic acid 5-methyl ester is_a: CHEBI:24315 [Term] id: CHEBI:21315 name: L-glutamyl-5-poly(ADP-ribose) is_a: CHEBI:24315 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:21342 name: L-isoglutamyl-polyglutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:25266 name: methyl-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:25269 [Term] id: CHEBI:20440 name: 4-methyl-L-glutamic acid is_a: CHEBI:25266 [Term] id: CHEBI:20384 name: 4-hydroxy-4-methylglutamic acid is_a: CHEBI:20440 [Term] id: CHEBI:21658 name: N-acylglutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:21650 name: N-acyl-L-glutamic acid is_a: CHEBI:21658 [Term] id: CHEBI:21649 name: N-acyl-L-glutamate is_a: CHEBI:21650 [Term] id: CHEBI:21745 name: N-long-chain-fatty-acyl-L-glutamic acid is_a: CHEBI:21650 [Term] id: CHEBI:21744 name: N-long-chain-fatty-acyl-L-glutamate is_a: CHEBI:21745 [Term] id: CHEBI:63616 name: pemetrexed def: "An N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT)." [] synonym: "pemetrexed" RELATED INN [KEGG DRUG:] synonym: "N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N5O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:137281-23-3 "CAS Registry Number" xref: CiteXplore:22237209 "PubMed citation" xref: CiteXplore:22021325 "PubMed citation" xref: DrugBank:DB00642 "DrugBank" xref: CiteXplore:22134068 "PubMed citation" xref: CiteXplore:22240216 "PubMed citation" xref: CiteXplore:21937141 "PubMed citation" xref: CiteXplore:21831719 "PubMed citation" xref: CiteXplore:22243773 "PubMed citation" xref: CiteXplore:22223137 "PubMed citation" xref: CiteXplore:22124474 "PubMed citation" xref: Patent:EP432677 "Patent" xref: CiteXplore:22258853 "PubMed citation" xref: CiteXplore:22201521 "PubMed citation" xref: Patent:US5344932 "Patent" xref: KEGG DRUG:D07472 "KEGG DRUG" xref: Reaxys:9097855 "Reaxys Registry Number" xref: CiteXplore:21900836 "PubMed citation" xref: CiteXplore:22244076 "PubMed citation" xref: CiteXplore:21129871 "PubMed citation" xref: Wikipedia:Pemetrexed "Wikipedia" xref: ChemIDplus:137281-23-3 "CAS Registry Number" xref: CiteXplore:22116317 "PubMed citation" is_a: CHEBI:21658 is_a: CHEBI:38670 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:63720 relationship: has_role CHEBI:50683 relationship: has_role CHEBI:63721 relationship: is_conjugate_acid_of CHEBI:63724 [Term] id: CHEBI:21671 name: N-amidino-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:21672 [Term] id: CHEBI:21693 name: N-carbamyl-L-glutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:48309 name: N-formyl-L-glutamic acid alt_id: CHEBI:21711 alt_id: CHEBI:7278 def: "A N-formyl amino acid that has formula C6H9NO5." [] synonym: "(2S)-2-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-glutamic acid" EXACT [ChemIDplus:] synonym: "(2S)-2-(formylamino)pentanedioic acid" RELATED [IUPAC:] synonym: "N-formyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1681-96-5 "CAS Registry Number" xref: Beilstein:1725403 "Beilstein Registry Number" xref: KEGG COMPOUND:C01045 "KEGG COMPOUND" is_a: CHEBI:24315 is_a: CHEBI:50759 relationship: is_conjugate_acid_of CHEBI:17684 [Term] id: CHEBI:48957 name: N(2)-succinyl-L-glutamic acid alt_id: CHEBI:21821 alt_id: CHEBI:7373 def: "A glutamic acid derivative that has formula C9H13NO7." [] synonym: "N-(3-carboxypropanoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "N-(3-carboxy-1-oxopropyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N2-Succinyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C9H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCNBNOQGFSXOML-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1715224 "Beilstein Registry Number" xref: ChemIDplus:33981-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C05931 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58763 is_a: CHEBI:24315 [Term] id: CHEBI:25918 name: peptidyl-glutamate is_a: CHEBI:24315 is_a: CHEBI:25914 [Term] id: CHEBI:16401 name: alpha-N-peptidyl-L-glutamate alt_id: CHEBI:22437 alt_id: CHEBI:12292 alt_id: CHEBI:10315 is_a: CHEBI:25918 [Term] id: CHEBI:26920 name: tetrahydropteroyltri-L-glutamate is_a: CHEBI:24315 relationship: has_functional_parent CHEBI:38794 [Term] id: CHEBI:17614 name: 5-methyltetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:2099 alt_id: CHEBI:12147 alt_id: CHEBI:20613 def: "A tetrahydropteroyltri-L-glutamate that has formula C30H39N9O12." [] synonym: "N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyltetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C30H39N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04489 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58207 is_a: CHEBI:26920 [Term] id: CHEBI:17420 name: tetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:9489 alt_id: CHEBI:26919 alt_id: CHEBI:15224 def: "A tetrahydropteroyltri-L-glutamate that has formula C29H37N9O12." [] synonym: "N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C29H37N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWVHRYZTWZATH-XSLAGTTESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04144 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58140 is_a: CHEBI:26920 [Term] id: CHEBI:21307 name: L-glutamimide is_a: CHEBI:35356 is_a: CHEBI:24315 is_a: CHEBI:48589 [Term] id: CHEBI:44048 name: N-\{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]\{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl\}amino)phenyl]carbonyl\}-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:37292 is_a: CHEBI:24315 [Term] id: CHEBI:48029 name: 4-methyleneglutamic acid def: "A glutamic acid derivative that has formula C6H9NO4." [] synonym: "4-methylideneglutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyleneglutamic acid" EXACT [IUPAC:] synonym: "4-methylene-DL-glutamic acid" RELATED [ChemIDplus:] synonym: "2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylene glutamic acid" RELATED [ChemIDplus:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:157524 "ChEMBL COMPOUND" xref: ChemIDplus:7150-74-5 "CAS Registry Number" xref: Beilstein:1724836 "Beilstein Registry Number" xref: Beilstein:1812478 "Beilstein Registry Number" is_a: CHEBI:24315 [Term] id: CHEBI:48031 name: 4-methylene-L-glutamic acid alt_id: CHEBI:20445 alt_id: CHEBI:1899 def: "The L-enantiomer of 4-methyleneglutamic acid." [] synonym: "(2S)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylidene-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylene-L-glutamic acid" EXACT [UniProt:] synonym: "4-Methylene-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:156934 "ChEMBL COMPOUND" xref: ChemIDplus:16804-57-2 "CAS Registry Number" xref: Beilstein:1724834 "Beilstein Registry Number" xref: KEGG COMPOUND:C00651 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:48032 relationship: is_conjugate_acid_of CHEBI:58733 is_a: CHEBI:48029 [Term] id: CHEBI:48032 name: 4-methylene-D-glutamic acid def: "A 4-methyleneglutamic acid that has formula C6H9NO4." [] synonym: "4-methylidene-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724835 "Beilstein Registry Number" xref: ChEMBL:156637 "ChEMBL COMPOUND" is_a: CHEBI:48029 relationship: is_enantiomer_of CHEBI:48031 [Term] id: CHEBI:7274 name: N-formimidoyl-L-glutamic acid def: "The N-formimidoyl derivative of L-glutamic acid" [] synonym: "(2S)-2-(methanimidamido)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimino-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-methanimidoyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimidoyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00439 "KEGG COMPOUND" is_a: CHEBI:24315 is_a: CHEBI:21706 relationship: is_conjugate_acid_of CHEBI:18327 relationship: is_conjugate_acid_of CHEBI:58928 [Term] id: CHEBI:39574 name: (2S)-2-[(\{4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-(\{[2-(\{5-O-phosphonoribofuranosyl\}amino)-2-oxoethyl]amino\}methyl)-1-hydroxyethyl]phenyl\}carbonyl)amino]pentanedioic acid is_a: CHEBI:38530 is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:24315 [Term] id: CHEBI:43746 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:38670 [Term] id: CHEBI:41816 name: N-[(4-\{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:42273 name: 5-deazafolic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:40087 name: N-[(5-\{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}thiophen-2-yl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:26961 is_a: CHEBI:24315 [Term] id: CHEBI:44035 name: N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:46910 is_a: CHEBI:24315 [Term] id: CHEBI:43010 name: N-(\{4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:38670 is_a: CHEBI:24315 [Term] id: CHEBI:46227 name: N-[(4-\{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](2-[(4-phosphonooxybutyl)carbamoylmethylsulfanyl]acetyl)amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:25381 [Term] id: CHEBI:43585 name: N-(\{4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:24315 [Term] id: CHEBI:43643 name: N-[(4-\{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:28036 name: N-4-hydroxyphenylacetylglutamic acid alt_id: CHEBI:20422 alt_id: CHEBI:1877 def: "A glutamic acid derivative that has formula C13H15NO6." [] synonym: "p-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "N-[(4-hydroxyphenyl)acetyl]glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C13H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=CYRKYXZJUIBBJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05595 "KEGG COMPOUND" is_a: CHEBI:24315 [Term] id: CHEBI:59271 name: gamma-D-glutamyl-meso-diaminopimelic acid def: "The gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1." [] synonym: "iE-DAP" RELATED [SUBMITTER:] synonym: "gamma-D-Glu-mDAP" RELATED [SUBMITTER:] synonym: "(2S,6R)-2-amino-6-(D-gamma-glutamylamino)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIFGMZZTJRULMA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27093 is_a: CHEBI:24315 [Term] id: CHEBI:16878 name: N-acetyl-L-gamma-glutamyl phosphate alt_id: CHEBI:7151 alt_id: CHEBI:12576 alt_id: CHEBI:12441 alt_id: CHEBI:21550 def: "A glutamic acid derivative that has formula C7H12NO8P." [] synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-L-glutamate 5-phosphate" RELATED [ChEBI:] synonym: "N-acetyl-L-glutamyl 5-phosphate" RELATED [ChEBI:] synonym: "N-acetyl-5-glutamyl phosphate" RELATED [ChEBI:] synonym: "C7H12NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCVIHFVSXHOPSW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17798 relationship: is_conjugate_acid_of CHEBI:57936 is_a: CHEBI:24315 [Term] id: CHEBI:61521 name: gamma-glutamyl-gamma-aminobutyraldehyde def: "A glutamic acid derivative obtained via formal condensation between the side-chain carboxy group of L-glutamic acid and 4-oxobutylamine." [] synonym: "gamma-glutamyl-gamma-aminobutanal" RELATED [ChEBI:] synonym: "N-(4-oxobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNLEPLZUABCSQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15700 "KEGG COMPOUND" is_a: CHEBI:24315 relationship: is_tautomer_of CHEBI:61508 [Term] id: CHEBI:28092 name: gamma-glutamyl-beta-aminopropiononitrile alt_id: CHEBI:24192 alt_id: CHEBI:10564 def: "A glutamic acid derivative obtained via formal condensation between the side-chain carboxy group of L-glutamic acid and the amino group of 2-cyanoethylamine." [] synonym: "N-(2-cyanoethyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Glutamyl-3-aminopropiononitrile" RELATED [KEGG COMPOUND:] synonym: "gamma-Glutamyl-beta-aminopropiononitrile" EXACT [KEGG COMPOUND:] synonym: "C8H13N3O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(=O)NCCC#N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQPVVWAFTIFKDD-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1727448 "Reaxys Registry Number" xref: KEGG COMPOUND:C06114 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27413 is_a: CHEBI:24315 [Term] id: CHEBI:24317 name: L-glutamine derivative is_a: CHEBI:25359 [Term] id: CHEBI:16747 name: 4-methylene-L-glutamine alt_id: CHEBI:1900 alt_id: CHEBI:20446 alt_id: CHEBI:12027 def: "A L-glutamine derivative that has formula C6H10N2O3." [] synonym: "(2S)-2-amino-4-carbamoylpent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylidene-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylene-L-glutamine" EXACT [KEGG COMPOUND:] synonym: "C6H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVQXWMPODOBRM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01109 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57879 is_a: CHEBI:24317 [Term] id: CHEBI:25267 name: methyl-L-glutamine is_a: CHEBI:24317 is_a: CHEBI:25269 [Term] id: CHEBI:43949 name: 2-methyl-L-glutamine alt_id: CHEBI:43946 alt_id: CHEBI:19685 is_a: CHEBI:25267 [Term] id: CHEBI:21651 name: N-acyl-L-glutamine is_a: CHEBI:24317 is_a: CHEBI:21644 [Term] id: CHEBI:21844 name: N(5)-alkylglutamine def: "An L-glutamine derivative having an alkyl group attached to the amide nitrogen." [] is_a: CHEBI:24317 [Term] id: CHEBI:17394 name: N(5)-ethyl-L-glutamine alt_id: CHEBI:7397 alt_id: CHEBI:12651 alt_id: CHEBI:21845 def: "A N(5)-alkylglutamine that has formula C7H14N2O3." [] synonym: "N(5)-ethyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-Ethyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01047 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58128 is_a: CHEBI:21844 [Term] id: CHEBI:17592 name: N(5)-methyl-L-glutamine alt_id: CHEBI:7399 alt_id: CHEBI:21849 alt_id: CHEBI:43917 alt_id: CHEBI:12653 def: "An N(5)-alkylglutamine where the alkyl group is specified as methyl." [] synonym: "N(5)-methyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-Methyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "gamma-methylglutamine" RELATED [ChEBI:] synonym: "N(delta)-methylglutamine" RELATED [ChEBI:] synonym: "N-methylglutamine" RELATED [ChEBI:] synonym: "N5-METHYLGLUTAMINE" RELATED [PDBeChem:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03153 "KEGG COMPOUND" xref: PDBeChem:MEQ "PDBeChem" relationship: is_tautomer_of CHEBI:58200 is_a: CHEBI:21844 is_a: CHEBI:21760 [Term] id: CHEBI:25919 name: peptidyl-glutamine is_a: CHEBI:24317 is_a: CHEBI:25914 [Term] id: CHEBI:16376 name: alpha-N-peptidyl-L-glutamine alt_id: CHEBI:10316 alt_id: CHEBI:22438 alt_id: CHEBI:12293 is_a: CHEBI:25919 [Term] id: CHEBI:26908 name: tetrahydrofolyl glutamate is_a: CHEBI:24317 is_a: CHEBI:37445 [Term] id: CHEBI:20503 name: 5,10-methylenetetrahydrofolylpolyglutamate is_a: CHEBI:26908 [Term] id: CHEBI:27650 name: 5,6,7,8-tetrahydrofolyl-L-glutamic acid alt_id: CHEBI:9483 alt_id: CHEBI:26909 def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9." [] synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydrofolyl-[Glu](2)" RELATED [KEGG COMPOUND:] synonym: "THF-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C24H30N8O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-FGRDXJNISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09332 "KEGG COMPOUND" is_a: CHEBI:26908 [Term] id: CHEBI:28624 name: tetrahydrofolyl-(Glu)n alt_id: CHEBI:9484 alt_id: CHEBI:26910 def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9(C5H7NO3)n." [] synonym: "tetrahydrofolyl-(Glu)n(0)" RELATED [UniProt:] synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-glutamyl)glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydrofolyl-[Glu](n+1)" RELATED [KEGG COMPOUND:] synonym: "THF-polyglutamate" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolyl-[Glu](n)" RELATED [KEGG COMPOUND:] synonym: "C24H30N8O9(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03541 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58580 is_a: CHEBI:26908 [Term] id: CHEBI:19111 name: 10-formyltetrahydrofolyl glutamate is_a: CHEBI:26908 [Term] id: CHEBI:27862 name: 10-formyltetrahydrofolyl-L-glutamate alt_id: CHEBI:699 alt_id: CHEBI:19110 is_a: CHEBI:19111 [Term] id: CHEBI:25982 name: phenylacetylglutamine is_a: CHEBI:24317 [Term] id: CHEBI:24470 name: haloamino acid is_a: CHEBI:25359 [Term] id: CHEBI:22930 name: bromoamino acid def: "An amino acid containing at least one bromo substituent." [] is_a: CHEBI:24470 is_a: CHEBI:37158 [Term] id: CHEBI:19422 name: 2-L-bromohistidine is_a: CHEBI:22930 is_a: CHEBI:24599 [Term] id: CHEBI:22933 name: bromophenylalanine is_a: CHEBI:22930 is_a: CHEBI:25985 [Term] id: CHEBI:21188 name: L-2'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:21208 name: L-3'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:21212 name: L-4'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:47276 name: L-6'-bromotryptophan alt_id: CHEBI:21215 def: "A bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine." [] synonym: "(S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "6-bromo-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11BrN2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAORYCZPERQARS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BTR "PDBeChem" xref: Reaxys:4691296 "Reaxys Registry Number" xref: Beilstein:4691296 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:61893 is_a: CHEBI:22930 is_a: CHEBI:27164 is_a: CHEBI:52514 [Term] id: CHEBI:23129 name: chloroamino acid is_a: CHEBI:24470 is_a: CHEBI:36683 [Term] id: CHEBI:24068 name: fluoroamino acid is_a: CHEBI:24470 is_a: CHEBI:37143 [Term] id: CHEBI:24862 name: iodoamino acid def: "An amino acid containing at least one iodo substituent." [] is_a: CHEBI:24470 is_a: CHEBI:37142 [Term] id: CHEBI:24865 name: iodotyrosine is_a: CHEBI:24862 is_a: CHEBI:27177 [Term] id: CHEBI:23796 name: diiodotyrosine is_a: CHEBI:24865 [Term] id: CHEBI:25400 name: monoiodotyrosine is_a: CHEBI:24865 [Term] id: CHEBI:24485 name: heme-amino acid is_a: CHEBI:25359 is_a: CHEBI:30413 [Term] id: CHEBI:24481 name: heme P460-bis-L-cysteine-L-lysine is_a: CHEBI:24485 is_a: CHEBI:25095 [Term] id: CHEBI:24482 name: heme P460-bis-L-cysteine-L-tyrosine is_a: CHEBI:24485 is_a: CHEBI:27177 [Term] id: CHEBI:24487 name: heme-cysteine is_a: CHEBI:24485 [Term] id: CHEBI:24486 name: heme-bis-L-cysteine is_a: CHEBI:24487 [Term] id: CHEBI:24483 name: heme-L-cysteine is_a: CHEBI:24487 [Term] id: CHEBI:24484 name: heme-L-histidine is_a: CHEBI:24485 is_a: CHEBI:24599 [Term] id: CHEBI:24599 name: histidine derivative def: "A modified histidine having either D- or L-configuration." [] is_a: CHEBI:25359 is_a: CHEBI:24780 [Term] id: CHEBI:18613 name: (8alpha-FAD)-L-histidine is_a: CHEBI:24599 [Term] id: CHEBI:19225 name: 2'-(S-L-cysteinyl)-L-histidine is_a: CHEBI:24599 [Term] id: CHEBI:17144 name: 2-(3-amino-3-carboxypropyl)-L-histidine alt_id: CHEBI:11464 alt_id: CHEBI:966 alt_id: CHEBI:19410 def: "A histidine derivative that has formula C10H16N4O4." [] synonym: "2-(3-amino-3-carboxypropyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Carboxy-3-aminopropyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" RELATED [ChEBI:] synonym: "C10H16N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJCSNWWKPUXVRD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04441 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58031 is_a: CHEBI:24599 [Term] id: CHEBI:16475 name: 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine alt_id: CHEBI:19430 alt_id: CHEBI:1281 alt_id: CHEBI:11492 def: "A derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring." [] synonym: "1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [ChEBI:] synonym: "2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [KEGG COMPOUND:] synonym: "C11H19N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBMOTEQVMANKGX-JAMMHHFISA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04692 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57784 is_a: CHEBI:24599 [Term] id: CHEBI:15949 name: diphthamide alt_id: CHEBI:23840 alt_id: CHEBI:14181 alt_id: CHEBI:4643 def: "A derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring." [] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine" RELATED [ChemIDplus:] synonym: "(2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphthamide" EXACT [KEGG COMPOUND:] synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOOBQHKMWYGHCE-VHSXEESVSA-O" RELATED InChIKey [ChEBI:] xref: Wikipedia:Diphthamide "Wikipedia" xref: ChemIDplus:75645-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C01803 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57580 is_a: CHEBI:24599 [Term] id: CHEBI:18054 name: diphthine alt_id: CHEBI:4644 alt_id: CHEBI:23841 alt_id: CHEBI:14182 def: "A histidine derivative consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring." [] synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "(1R)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphthine" EXACT [KEGG COMPOUND:] synonym: "C13H23N4O4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQVLMCHMFGPMX-VHSXEESVSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75645-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C01573 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58361 is_a: CHEBI:24599 [Term] id: CHEBI:25308 name: methylhistidine is_a: CHEBI:24599 is_a: CHEBI:25269 [Term] id: CHEBI:21911 name: N(alpha)-methyl-L-histidines is_a: CHEBI:25308 is_a: CHEBI:21760 [Term] id: CHEBI:15781 name: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine alt_id: CHEBI:7460 alt_id: CHEBI:21909 alt_id: CHEBI:12673 def: "A N(alpha)-methyl-L-histidine that has formula C9H15N3O2." [] synonym: "Hercynine" RELATED [KEGG COMPOUND:] synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C9H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPPYTCRVKHULJH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:534-30-5 "CAS Registry Number" xref: ChemIDplus:534-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C05575 "KEGG COMPOUND" is_a: CHEBI:21911 [Term] id: CHEBI:16029 name: N(alpha),N(alpha)-dimethyl-L-histidine alt_id: CHEBI:12674 alt_id: CHEBI:7461 alt_id: CHEBI:21910 def: "The N(alpha),N(alpha)-dimethyl derivative of L-histidine." [] synonym: "N,N-dimethyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha,Nalpha-Dimethyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C8H13N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMOBSLOLPCWZKQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04259 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57610 is_a: CHEBI:21911 [Term] id: CHEBI:50601 name: N(alpha)-methyl-L-histidine alt_id: CHEBI:50600 alt_id: CHEBI:7464 def: "A methyl-L-histidine that is L-histidine bearing a single methyl substituent at the N(alpha)-position." [] synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha-Methylhistidine" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYZKJBZEIFWZSR-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:84027 "Reaxys Registry Number" xref: ChemIDplus:24886-03-1 "CAS Registry Number" xref: Beilstein:84027 "Beilstein Registry Number" xref: ChEMBL:791495 "ChEMBL COMPOUND" xref: KEGG COMPOUND:24886-03-1 "CAS Registry Number" xref: KEGG COMPOUND:C03298 "KEGG COMPOUND" is_a: CHEBI:21911 is_a: CHEBI:50598 [Term] id: CHEBI:50598 name: methyl-L-histidine is_a: CHEBI:25308 [Term] id: CHEBI:27596 name: N(pros)-methyl-L-histidine alt_id: CHEBI:19854 alt_id: CHEBI:21445 alt_id: CHEBI:7067 def: "A methyl-L-histidine that has formula C7H11N3O2." [] synonym: "3-methylhistidine" RELATED [ChemIDplus:] synonym: "N(pros)-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid" RELATED [IUPAC:] synonym: "N(pai)-Methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "1-Methylhistidine" RELATED [KEGG COMPOUND:] synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cncc1C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDHILDINMRGULE-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1568650 "Gmelin Registry Number" xref: Beilstein:83651 "Beilstein Registry Number" xref: ChemIDplus:368-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C01152 "KEGG COMPOUND" is_a: CHEBI:50598 [Term] id: CHEBI:50599 name: N(tele)-methyl-L-histidine alt_id: CHEBI:18846 alt_id: CHEBI:50597 def: "A methyl-L-histidine that has formula C7H11N3O2." [] synonym: "1-methylhistidine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid" RELATED [IUPAC:] synonym: "1-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11N3O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc(C[C@H](N)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00001 "HMDB" xref: ChemIDplus:332-80-9 "CAS Registry Number" xref: Gmelin:1320034 "Gmelin Registry Number" xref: Beilstein:9727 "Beilstein Registry Number" is_a: CHEBI:50598 [Term] id: CHEBI:27813 name: N-Aminoacyl-L-histidine alt_id: CHEBI:7247 alt_id: CHEBI:21673 is_a: CHEBI:24599 is_a: CHEBI:21674 [Term] id: CHEBI:25922 name: peptidyl-histidine is_a: CHEBI:24599 is_a: CHEBI:25914 [Term] id: CHEBI:26048 name: phospho-L-histidine synonym: "phospho-L-histidines" RELATED [ChEBI:] is_a: CHEBI:24599 is_a: CHEBI:26051 [Term] id: CHEBI:18847 name: 1'-phospho-L-histidine is_a: CHEBI:26048 [Term] id: CHEBI:19855 name: 3'-phospho-L-histidine is_a: CHEBI:26048 [Term] id: CHEBI:19837 name: 3-(N(tele)-L-histidino)-L-tyrosine residue is_a: CHEBI:24599 [Term] id: CHEBI:43126 name: N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine is_a: CHEBI:24599 is_a: CHEBI:47017 is_a: CHEBI:47023 [Term] id: CHEBI:4828 name: ergothioneine def: "A naturally occurring metabolite of histidine with antioxidant properties; abundant in most plants and animals, obtained in animals through the diet." [] synonym: "thiolhistidine-betaine" RELATED [ChemIDplus:] synonym: "L-ergothioneine" RELATED [ChemIDplus:] synonym: "2-mercaptohistidine trimethylbetaine" RELATED [ChEBI:] synonym: "3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate" RELATED [ChEBI:] synonym: "sympectothion" RELATED [ChemIDplus:] synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate" RELATED [ChEBI:] synonym: "erythrothioneine" RELATED [ChEBI:] synonym: "thiolhistidinebetaine" RELATED [ChEBI:] synonym: "(S)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide" RELATED [ChemIDplus:] synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ergothionine" RELATED [ChemIDplus:] synonym: "L-thioneine" RELATED [ChemIDplus:] synonym: "C9H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5755696 "Beilstein Registry Number" xref: ChemIDplus:497-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C05570 "KEGG COMPOUND" xref: CiteXplore:17616140 "PubMed citation" xref: CiteXplore:18670092 "PubMed citation" xref: CiteXplore:18841979 "PubMed citation" is_a: CHEBI:22860 is_a: CHEBI:24599 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:25212 [Term] id: CHEBI:64938 name: N(pros)-phospho-L-histidine def: "A histidine derivative in which L-histidine has been phosphorylated on the pros N atom." [] synonym: "N(pros)-phosphono-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N3O5P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOHVXLVXSYAFOA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:675795 "Reaxys Registry Number" is_a: CHEBI:24599 [Term] id: CHEBI:24606 name: homoarginine is_a: CHEBI:25359 [Term] id: CHEBI:27429 name: (+)-gamma-hydroxy-L-homoarginine alt_id: CHEBI:58 alt_id: CHEBI:18449 def: "A homoarginine that has formula C7H16N4O3." [] synonym: "(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "(+)-gamma-Hydroxy-L-homoarginine" EXACT [KEGG COMPOUND:] synonym: "C7H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C[C@H](O)CCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBPWFODSIJGPL-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08286 "KEGG COMPOUND" xref: KEGG COMPOUND:1616-99-5 "CAS Registry Number" is_a: CHEBI:24606 [Term] id: CHEBI:27747 name: L-homoarginine alt_id: CHEBI:43266 alt_id: CHEBI:5749 alt_id: CHEBI:24605 def: "An L-lysine derivative that is the L-enantiomer of homoarginine." [] synonym: "L-N(6)-amidinolysine" RELATED [ChemIDplus:] synonym: "N6-amidino-Lysine" RELATED [HMDB:] synonym: "N6-amidino-L-Lysine" RELATED [HMDB:] synonym: "Homo-L-arginine" RELATED [HMDB:] synonym: "N6-(Aminoiminomethyl)-L-lysine" RELATED [HMDB:] synonym: "N(6)-carbamimidoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Homoarginine" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6186121 "PubMed citation" xref: DrugBank:DB03974 "DrugBank" xref: HMDB:HMDB00670 "HMDB" xref: CiteXplore:6174211 "PubMed citation" xref: CiteXplore:6191705 "PubMed citation" xref: Reaxys:1726127 "Reaxys Registry Number" xref: CiteXplore:18802314 "PubMed citation" xref: ChEMBL:699857 "ChEMBL COMPOUND" xref: CiteXplore:12768501 "PubMed citation" xref: ChemIDplus:156-86-5 "CAS Registry Number" xref: CiteXplore:7518015 "PubMed citation" xref: CiteXplore:21737361 "PubMed citation" xref: PDBeChem:HRG "PDBeChem" xref: KEGG COMPOUND:156-86-5 "CAS Registry Number" xref: ChEBI:C01924 "KEGG COMPOUND" is_a: CHEBI:25095 relationship: has_role CHEBI:63332 is_a: CHEBI:24606 [Term] id: CHEBI:28050 name: Homocarnosine alt_id: CHEBI:5750 alt_id: CHEBI:24607 is_a: CHEBI:25359 [Term] id: CHEBI:24610 name: homocysteines is_a: CHEBI:25359 [Term] id: CHEBI:23505 name: cystathionines is_a: CHEBI:24610 [Term] id: CHEBI:26630 name: selenocystathionine alt_id: CHEBI:9092 def: "A member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond." [] synonym: "2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid" RELATED [ChEBI:] synonym: "2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocystathionines" RELATED [ChEBI:] synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:] synonym: "NC(CC[Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2196-58-9 "CAS Registry Number" xref: Reaxys:1792529 "Reaxys Registry Number" is_a: CHEBI:23505 is_a: CHEBI:26636 [Term] id: CHEBI:27760 name: L-selenocystathionine alt_id: CHEBI:6297 alt_id: CHEBI:21384 def: "An optically active form of selenocystathionine in which both amino acid residues have L-configuration." [] synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]selanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L,L-selenocystathionine" RELATED [ChEBI:] synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNWYDQPOUQRDLY-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05699 "KEGG COMPOUND" xref: CiteXplore:20387001 "PubMed citation" xref: Reaxys:2371675 "Reaxys Registry Number" relationship: is_tautomer_of CHEBI:62226 is_a: CHEBI:26630 [Term] id: CHEBI:17755 name: cystathionine alt_id: CHEBI:14059 alt_id: CHEBI:4048 def: "A modified amino acid generated by enzymic means from homocysteine and serine." [] synonym: "2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Cystathionine" RELATED [ChemIDplus:] synonym: "S-(2-amino-2-carboxyethyl)homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "cystathionine" EXACT [UniProt:] synonym: "Cystathionine" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRYLPWNYFXEMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15033753 "PubMed citation" xref: ChEMBL:451479 "ChEMBL COMPOUND" xref: ChemIDplus:535-34-2 "CAS Registry Number" xref: Reaxys:2416815 "Reaxys Registry Number" xref: CiteXplore:22212096 "PubMed citation" xref: CiteXplore:12907234 "PubMed citation" xref: KEGG COMPOUND:535-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C00542 "KEGG COMPOUND" is_a: CHEBI:23505 relationship: has_role CHEBI:25212 [Term] id: CHEBI:17482 name: L-cystathionine alt_id: CHEBI:21259 alt_id: CHEBI:6205 alt_id: CHEBI:13093 def: "A modified amino acid generated by enzymic means from L-homocysteine and L-serine." [] synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cystathionine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Cystathionine" RELATED [ChemIDplus:] synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-Homocysteine" RELATED [HMDB:] synonym: "S-(beta-amino-beta-carboxyethyl)homocysteine" RELATED [ChEBI:] synonym: "L-Cystathionine" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CYSTATHIONINE "MetaCyc" xref: Reaxys:2331423 "Reaxys Registry Number" xref: Wikipedia:Cystathionine "Wikipedia" xref: HMDB:HMDB00099 "HMDB" xref: CiteXplore:1025897 "PubMed citation" xref: KEGG COMPOUND:56-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C02291 "KEGG COMPOUND" is_a: CHEBI:17755 relationship: is_tautomer_of CHEBI:58161 [Term] id: CHEBI:16680 name: S-adenosyl-L-homocysteine alt_id: CHEBI:12741 alt_id: CHEBI:12761 alt_id: CHEBI:12759 alt_id: CHEBI:8945 alt_id: CHEBI:22034 alt_id: CHEBI:45495 def: "A homocysteine that has formula C14H20N6O5S." [] synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [ChEBI:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "AdoHcy" RELATED [ChEBI:] synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" RELATED [IUPAC:] synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG COMPOUND:] synonym: "S-Adenosylhomocysteine" RELATED [KEGG COMPOUND:] synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [PDBeChem:] synonym: "C14H20N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:99188 "Beilstein Registry Number" xref: ChemIDplus:979-92-0 "CAS Registry Number" xref: Gmelin:692100 "Gmelin Registry Number" xref: ChEMBL:150800 "ChEMBL COMPOUND" xref: KEGG COMPOUND:979-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C00021 "KEGG COMPOUND" xref: PDBeChem:SAH "PDBeChem" relationship: is_tautomer_of CHEBI:57856 is_a: CHEBI:24610 [Term] id: CHEBI:17010 name: S-inosyl-L-homocysteine alt_id: CHEBI:22053 alt_id: CHEBI:12747 alt_id: CHEBI:8961 def: "L-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group." [] synonym: "S-(5'-deoxyinosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Inosyl-L-homocysteine" EXACT [KEGG COMPOUND:] synonym: "C14H19N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNPWVMVYUSNFAW-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1185800 "Beilstein Registry Number" xref: ChEMBL:656505 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03431 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57985 is_a: CHEBI:24610 [Term] id: CHEBI:17575 name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine alt_id: CHEBI:12750 alt_id: CHEBI:22071 alt_id: CHEBI:8968 def: "A homocysteine that has formula C9H17NO6S." [] synonym: "S-(5-deoxy-D-ribofuranos-5-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribose-5-S-homocysteine" RELATED [KEGG COMPOUND:] synonym: "C9H17NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFWYNFDWRYSRA-BLELIYKESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:695558 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:47013 relationship: is_tautomer_of CHEBI:58195 is_a: CHEBI:24610 [Term] id: CHEBI:26636 name: selenohomocysteine is_a: CHEBI:24610 is_a: CHEBI:26629 [Term] id: CHEBI:24619 name: homoserine derivative is_a: CHEBI:25359 [Term] id: CHEBI:27876 name: O-Oxalylhomoserine alt_id: CHEBI:21961 alt_id: CHEBI:7688 is_a: CHEBI:24619 [Term] id: CHEBI:21969 name: O-phosphorylhomoserine is_a: CHEBI:24619 is_a: CHEBI:21968 [Term] id: CHEBI:15961 name: O-phospho-L-homoserine alt_id: CHEBI:7691 alt_id: CHEBI:12693 alt_id: CHEBI:12717 alt_id: CHEBI:21965 def: "The L-enantiomer of O-phosphohomoserine." [] synonym: "Homoserine phosphate" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphohomoserine" RELATED [ChemIDplus:] synonym: "L-Homoserine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "O-Phospho-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "O-phospho-L-homoserine" EXACT [ChEBI:] synonym: "C4H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4210-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01102 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57590 is_a: CHEBI:21969 [Term] id: CHEBI:21976 name: O-succinylhomoserine is_a: CHEBI:24619 [Term] id: CHEBI:16160 name: O-succinyl-L-homoserine alt_id: CHEBI:12723 alt_id: CHEBI:21975 alt_id: CHEBI:12699 alt_id: CHEBI:7704 def: "The O-succinyl derivative of L-homoserine." [] synonym: "(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-succinyl-L-homoserine" EXACT [ChEBI:] synonym: "O-Succinyl-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01118 "KEGG COMPOUND" xref: KEGG COMPOUND:1492-23-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57661 is_a: CHEBI:21976 [Term] id: CHEBI:24662 name: hydroxy-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:28330 name: 4-hydroxy-L-threonine alt_id: CHEBI:20393 alt_id: CHEBI:1853 def: "A hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position." [] synonym: "4-hydroxy-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-amino-3,4-dihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxythreonine" RELATED [ChemIDplus:] synonym: "4-Hydroxy-L-threonine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBNUARFQOCGDRK-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21768-45-6 "CAS Registry Number" xref: Reaxys:1722829 "Reaxys Registry Number" xref: Beilstein:1722829 "Beilstein Registry Number" xref: KEGG COMPOUND:C06056 "KEGG COMPOUND" is_a: CHEBI:24662 is_a: CHEBI:26987 relationship: is_tautomer_of CHEBI:60904 [Term] id: CHEBI:24661 name: hydroxy-L-lysine is_a: CHEBI:24662 is_a: CHEBI:25095 [Term] id: CHEBI:20391 name: 4-hydroxy-L-lysine is_a: CHEBI:24661 [Term] id: CHEBI:18040 name: erythro-5-hydroxy-L-lysine alt_id: CHEBI:43764 alt_id: CHEBI:12132 alt_id: CHEBI:20576 def: "A 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position." [] synonym: "erythro-5-Hydroxy-L-lysine" EXACT [ChemIDplus:] synonym: "L-normal-5-hydroxylysine" RELATED [ChEBI:] synonym: "(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-5-hydroxylysine" RELATED [ChEBI:] synonym: "5-HYDROXYLYSINE" RELATED [PDBeChem:] synonym: "alpha,epsilon-diamino-delta-hydroxycaproic acid" RELATED [ChEBI:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "NC[C@H](O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:585933 "ChEMBL COMPOUND" xref: ChemIDplus:1190-94-9 "CAS Registry Number" xref: KEGG COMPOUND:C16741 "KEGG COMPOUND" xref: PDBeChem:LYZ "PDBeChem" is_a: CHEBI:60175 relationship: is_conjugate_base_of CHEBI:58357 is_a: CHEBI:24661 [Term] id: CHEBI:16570 name: N(6)-hydroxy-L-lysine alt_id: CHEBI:21886 alt_id: CHEBI:7416 alt_id: CHEBI:12670 def: "The N(6)-hydroxy derivative of L-lysine." [] synonym: "N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-(hydroxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-Hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZQOIMPLZAYIKU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1706600 "Beilstein Registry Number" xref: KEGG COMPOUND:C01028 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57820 is_a: CHEBI:24661 is_a: CHEBI:50760 [Term] id: CHEBI:24734 name: hydroxyphenylalanine is_a: CHEBI:24662 is_a: CHEBI:25985 [Term] id: CHEBI:19820 name: 3',4',5'-trihydroxy-L-phenylalanine is_a: CHEBI:24734 [Term] id: CHEBI:49168 name: dopa def: "A hydroxyphenylalanine that has formula C9H11NO4." [] synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "(R,S)-dopa" RELATED [ChemIDplus:] synonym: "DL-dioxyphenylalanine" RELATED [ChemIDplus:] synonym: "dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxytyrosine" RELATED [IUPAC:] synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-3,4-dopa" RELATED [ChemIDplus:] synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-dopa" RELATED [ChemIDplus:] synonym: "3',4'-dihydroxyphenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-DL-tyrosine" RELATED [ChemIDplus:] synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "DL-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:366178 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:63-84-3 "CAS Registry Number" xref: Beilstein:1462084 "Beilstein Registry Number" xref: ChemIDplus:63-84-3 "CAS Registry Number" xref: Gmelin:51382 "Gmelin Registry Number" is_a: CHEBI:24734 [Term] id: CHEBI:15765 name: L-dopa alt_id: CHEBI:19825 alt_id: CHEBI:11693 alt_id: CHEBI:13098 alt_id: CHEBI:49933 alt_id: CHEBI:41871 alt_id: CHEBI:1377 def: "An optically active form of dopa having L-configuration." [] synonym: "levodopa" RELATED INN [KEGG DRUG:] synonym: "beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "(-)-dopa" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "levodopum" RELATED INN [ChemIDplus:] synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "Dopar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "L-DOPA" EXACT [NIST Chemistry WebBook:] synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-DIHYDROXYPHENYLALANINE" RELATED [PDBeChem:] synonym: "L-Dopa" EXACT [KEGG COMPOUND:] synonym: "3,4-Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-L-tyrosine" RELATED [KEGG COMPOUND:] synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01235 "DrugBank" xref: COMe:MOL000169 "COMe" xref: Gmelin:365846 "Gmelin Registry Number" xref: ChemIDplus:59-92-7 "CAS Registry Number" xref: ChEMBL:212655 "ChEMBL COMPOUND" xref: Beilstein:6060047 "Beilstein Registry Number" xref: Reaxys:2215169 "Reaxys Registry Number" xref: Beilstein:2215169 "Beilstein Registry Number" xref: NIST Chemistry WebBook:59-92-7 "CAS Registry Number" xref: Wikipedia:Levodopa "Wikipedia" xref: CiteXplore:8301021 "PubMed citation" xref: KEGG DRUG:D00059 "KEGG DRUG" xref: PDBeChem:DAH_LFOH "PDBeChem" xref: KEGG COMPOUND:59-92-7 "CAS Registry Number" xref: KEGG COMPOUND:C00355 "KEGG COMPOUND" is_a: CHEBI:49168 relationship: is_enantiomer_of CHEBI:49169 relationship: has_role CHEBI:50266 relationship: is_tautomer_of CHEBI:57504 relationship: has_role CHEBI:59174 relationship: has_role CHEBI:50911 [Term] id: CHEBI:49163 name: 6-fluoro-L-dopa def: "An organofluorine compound that has formula C9H10FNO4." [] synonym: "(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "6-fluoro-dopa" RELATED [ChemIDplus:] synonym: "2-fluoro-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "2-fluoro-5-hydroxytyrosine" RELATED [ChemIDplus:] synonym: "6-fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "3,4-dihydroxy-6-fluorophenylalanine" RELATED [ChemIDplus:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAXWQORCRCBOCU-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75290-51-6 "CAS Registry Number" xref: Beilstein:4693040 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15765 is_a: CHEBI:37143 [Term] id: CHEBI:49166 name: 6-((18)F)fluoro-L-dopa def: "A 6-fluoro-L-dopa that has formula C9H10FNO4." [] synonym: "2-(fluoro-(18)F)-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "fluorodopa ((18)F)" RELATED [ChemIDplus:] synonym: "6-((18)F)fluoro-L-DOPA" EXACT [ChemIDplus:] synonym: "2-((18)F)fluoro-5-hydroxy-L-tyrosine" RELATED [ChEBI:] synonym: "6-((18)F)fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "L-6-((18)F)fluoro-DOPA" RELATED [ChemIDplus:] synonym: "3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "fluorodopa F18" RELATED INN [ChemIDplus:] synonym: "((18)F)FDOPA" RELATED [ChemIDplus:] synonym: "fluorine-18-fluoro-L-DOPA" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-[2-((18)F)fluoro-4,5-dihydroxyphenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-((18)F)fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAXWQORCRCBOCU-RPDRGXCHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:92812-82-3 "CAS Registry Number" xref: Beilstein:7254224 "Beilstein Registry Number" is_a: CHEBI:49163 is_a: CHEBI:49127 [Term] id: CHEBI:49169 name: D-dopa def: "A dopa that has formula C9H11NO4." [] synonym: "3-hydroxy-D-tyrosine" RELATED [ChemIDplus:] synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "D-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-D-phenylalanine" RELATED [ChemIDplus:] synonym: "D-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "dopa D-form" RELATED [ChemIDplus:] synonym: "(+)-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2417637 "Beilstein Registry Number" xref: ChemIDplus:5796-17-8 "CAS Registry Number" xref: Gmelin:1862048 "Gmelin Registry Number" xref: ChEMBL:453821 "ChEMBL COMPOUND" is_a: CHEBI:49168 relationship: is_enantiomer_of CHEBI:15765 [Term] id: CHEBI:24741 name: hydroxyproline is_a: CHEBI:24662 is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46773 [Term] id: CHEBI:20392 name: 4-hydroxyproline def: "A hydroxyproline where the hydroxy group is located at the 4-position." [] synonym: "4Hyp" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CNC(C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:785319 "ChEMBL COMPOUND" is_a: CHEBI:24741 relationship: is_conjugate_acid_of CHEBI:62978 relationship: is_tautomer_of CHEBI:63137 [Term] id: CHEBI:16231 name: cis-4-hydroxy-D-proline alt_id: CHEBI:12797 alt_id: CHEBI:23300 alt_id: CHEBI:10479 def: "A 4-hydroxyproline that has formula C5H9NO3." [] synonym: "(4R)-4-hydroxy-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-hydroxy-D-proline" EXACT [ChEBI:] synonym: "cis-4-Hydroxy-D-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CN[C@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2584-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C03440 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57690 is_a: CHEBI:20392 [Term] id: CHEBI:27992 name: trans-4-hydroxy-D-proline alt_id: CHEBI:10713 alt_id: CHEBI:27059 is_a: CHEBI:20392 [Term] id: CHEBI:18095 name: trans-4-hydroxy-L-proline alt_id: CHEBI:49360 alt_id: CHEBI:43210 alt_id: CHEBI:27060 alt_id: CHEBI:43227 alt_id: CHEBI:12864 alt_id: CHEBI:10714 alt_id: CHEBI:43318 alt_id: CHEBI:43172 def: "An optically active form of 4-hydroxyproline having L-trans-configuration." [] synonym: "(2S,4R)-trans-4-hydroxyproline" RELATED [ChEBI:] synonym: "trans-L-Hydroxyproline" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hydroxyproline" RELATED [NIST Chemistry WebBook:] synonym: "delta-hydroxyproline" RELATED [NIST Chemistry WebBook:] synonym: "Hydroxyproline" RELATED [ChemIDplus:] synonym: "Hydroxy-L-proline" RELATED [ChemIDplus:] synonym: "Hypro" RELATED [ChemIDplus:] synonym: "Hyp" RELATED [ChEBI:] synonym: "(4R)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "L-4-Hydroxyproline" RELATED [ChemIDplus:] synonym: "trans-4-hydroxy-L-proline" EXACT [ChEBI:] synonym: "(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "L-threo-4-hydroxyproline" RELATED [ChEBI:] synonym: "trans-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16662024 "PubMed citation" xref: CiteXplore:16665943 "PubMed citation" xref: CiteXplore:7248905 "PubMed citation" xref: CiteXplore:1166829 "PubMed citation" xref: CiteXplore:7446210 "PubMed citation" xref: CiteXplore:16656634 "PubMed citation" xref: CiteXplore:15558350 "PubMed citation" xref: CiteXplore:6783274 "PubMed citation" xref: Reaxys:81441 "Reaxys Registry Number" xref: CiteXplore:7283558 "PubMed citation" xref: CiteXplore:616023 "PubMed citation" xref: CiteXplore:6625779 "PubMed citation" xref: ChemIDplus:51-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:51-35-4 "CAS Registry Number" xref: CiteXplore:6616407 "PubMed citation" xref: CiteXplore:899882 "PubMed citation" xref: CiteXplore:12148113 "PubMed citation" xref: CiteXplore:16096557 "PubMed citation" xref: CiteXplore:590925 "PubMed citation" xref: CiteXplore:19286848 "PubMed citation" xref: CiteXplore:946341 "PubMed citation" xref: CiteXplore:14995121 "PubMed citation" xref: CiteXplore:1117843 "PubMed citation" xref: ChEMBL:383753 "ChEMBL COMPOUND" xref: CiteXplore:17021603 "PubMed citation" xref: CiteXplore:14104082 "PubMed citation" xref: KEGG COMPOUND:C01157 "KEGG COMPOUND" xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" relationship: is_tautomer_of CHEBI:58375 relationship: has_role CHEBI:25212 is_a: CHEBI:20392 [Term] id: CHEBI:23791 name: dihydroxyproline is_a: CHEBI:24741 [Term] id: CHEBI:64368 name: 3-hydroxyproline def: "A hydroxyproline in which the hydroxy substituent is located at position C3." [] synonym: "3-hydroxyprolines" RELATED [ChEBI:] synonym: "3-hydroxyproline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CCNC1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:471957 "Reaxys Registry Number" is_a: CHEBI:24741 [Term] id: CHEBI:50760 name: N-hydroxy amino acid alt_id: CHEBI:7298 alt_id: CHEBI:21738 is_a: CHEBI:24662 [Term] id: CHEBI:50766 name: N,N-dihydroxy amino acid is_a: CHEBI:50760 [Term] id: CHEBI:12532 name: N,N-dihydroxy-L-tyrosine def: "A N,N-dihydroxy amino acid that has formula C9H11NO5." [] synonym: "N,N-dihydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "C9H11NO5" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPHSFUGCBGILSS-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27177 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:57270 [Term] id: CHEBI:47993 name: N,N-dihydroxy-L-tryptophan def: "A dihydroxy-L-tryptophan that has formula C11H12N2O4." [] synonym: "N,N-dihydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJQZUQEYSGYFZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47996 is_a: CHEBI:50766 relationship: is_conjugate_acid_of CHEBI:58729 [Term] id: CHEBI:28089 name: N-hydroxy-L-tyrosine alt_id: CHEBI:12512 alt_id: CHEBI:21737 alt_id: CHEBI:12602 alt_id: CHEBI:7297 def: "A N-hydroxy amino acid that has formula C9H11NO4." [] synonym: "N-hydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "N-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIUEVQJABPUIJ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64448-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C03004 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58547 is_a: CHEBI:50760 is_a: CHEBI:27177 [Term] id: CHEBI:47823 name: N(omega)-hydroxyarginine synonym: "N(omega)-hydroxyarginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:50760 is_a: CHEBI:47830 [Term] id: CHEBI:47826 name: N(5)-[amino(hydroxyimino)methyl]ornithine def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." [] synonym: "N(5)-[amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47823 relationship: is_tautomer_of CHEBI:47827 [Term] id: CHEBI:7101 name: N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(omega)-Hydroxyarginine" RELATED [KEGG COMPOUND:] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05933 "KEGG COMPOUND" is_a: CHEBI:47826 [Term] id: CHEBI:47825 name: N(5)-[(E)-amino(hydroxyimino)methyl]ornithine def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8689356 "Beilstein Registry Number" xref: ChEMBL:279756 "ChEMBL COMPOUND" is_a: CHEBI:47826 [Term] id: CHEBI:47827 name: N(5)-[(hydroxyamino)(imino)methyl]ornithine def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." [] synonym: "N(5)-(N-hydroxycarbamimidoyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47823 relationship: is_tautomer_of CHEBI:47826 [Term] id: CHEBI:28171 name: 5-hydroxytryptophan alt_id: CHEBI:20595 alt_id: CHEBI:2081 def: "A hydroxy-amino acid that has formula C11H12N2O3." [] synonym: "5-hydroxytryptophan DL-form" RELATED [ChemIDplus:] synonym: "DL-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "(+-)-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "5-hydroxytryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-5-HTP" RELATED [ChemIDplus:] synonym: "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-DL-tryptophan" RELATED [ChemIDplus:] synonym: "5-Hydroxytryptophan" EXACT [KEGG COMPOUND:] synonym: "5-HTP" RELATED [KEGG COMPOUND:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114-03-4 "CAS Registry Number" xref: ChEMBL:370951 "ChEMBL COMPOUND" xref: Beilstein:88199 "Beilstein Registry Number" xref: ChemIDplus:56-69-9 "CAS Registry Number" xref: KEGG COMPOUND:56-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01017 "KEGG COMPOUND" is_a: CHEBI:27164 is_a: CHEBI:24662 relationship: has_role CHEBI:25512 [Term] id: CHEBI:17780 name: 5-hydroxy-L-tryptophan alt_id: CHEBI:12133 alt_id: CHEBI:2064 alt_id: CHEBI:20577 def: "A 5-hydroxytryptophan that has formula C11H12N2O3." [] synonym: "Levothym" RELATED [ChemIDplus:] synonym: "oxitriptan" RELATED [ChemIDplus:] synonym: "5-hydroxytryptophan L-form" RELATED [ChemIDplus:] synonym: "L-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "Cincofarm" RELATED [ChemIDplus:] synonym: "Tript-OH" RELATED [ChemIDplus:] synonym: "5-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-L-tryptophan" EXACT [ChEBI:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88200 "Beilstein Registry Number" xref: Gmelin:1862149 "Gmelin Registry Number" xref: ChEMBL:362631 "ChEMBL COMPOUND" xref: KEGG COMPOUND:4350-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00643 "KEGG COMPOUND" xref: ChemIDplus:4350-09-8 "CAS Registry Number" is_a: CHEBI:28171 is_a: CHEBI:47995 relationship: is_enantiomer_of CHEBI:43186 relationship: is_tautomer_of CHEBI:58266 [Term] id: CHEBI:43186 name: 5-hydroxy-D-tryptophan def: "A 5-hydroxytryptophan that has formula C11H12N2O3." [] synonym: "D-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "5-hydroxytryptophan D-form" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88201 "Beilstein Registry Number" xref: PDBeChem:HRP "PDBeChem" xref: ChemIDplus:4350-07-6 "CAS Registry Number" is_a: CHEBI:28171 relationship: is_enantiomer_of CHEBI:17780 [Term] id: CHEBI:47830 name: hydroxyarginine is_a: CHEBI:24662 [Term] id: CHEBI:47829 name: gamma-hydroxyarginine def: "A hydroxyarginine in which the hydroxy group is located at position 4." [] synonym: "4-hydroxyarginine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "2-amino-4-hydroxy-5-guanidopentanoic acid" RELATED [ChEBI:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726795 "Beilstein Registry Number" xref: Reaxys:1726795 "Reaxys Registry Number" is_a: CHEBI:47830 [Term] id: CHEBI:61027 name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid def: "A 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group." [] synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:] synonym: "C12H11NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3+,11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFPIGEHQFVBSJA-ACIWFXKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12651123 "PubMed citation" is_a: CHEBI:35960 relationship: is_conjugate_acid_of CHEBI:60885 is_a: CHEBI:52448 is_a: CHEBI:24662 [Term] id: CHEBI:61130 name: hydroxy-L-isoleucine def: "A hydroxy-amino acid in which one of the hydrogens of L-isoleucine has been substituted by a hydroxy group." [] synonym: "hydroxy-L-isoleucines" RELATED [ChEBI:] is_a: CHEBI:24662 [Term] id: CHEBI:61139 name: hydroxy-L-valine def: "A hydroxy-amino acid in which one of the hydrogens of L-valine has been substituted by a hydroxy group." [] synonym: "hydroxy-L-valines" RELATED [ChEBI:] is_a: CHEBI:24662 [Term] id: CHEBI:24899 name: isoleucine derivative is_a: CHEBI:25359 [Term] id: CHEBI:18488 name: (-)-jasmonyl-(S)-isoleucine is_a: CHEBI:24899 is_a: CHEBI:24936 [Term] id: CHEBI:25923 name: peptidyl-isoleucine is_a: CHEBI:24899 is_a: CHEBI:25914 [Term] id: CHEBI:64350 name: N-methylisoleucine def: "An isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group." [] synonym: "3-methyl-2-methylaminopentanoic acid" RELATED [ChEBI:] synonym: "N-methylisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "MeIle" RELATED [ChEBI:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(NC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSPIYJQBLVDRRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6015800 "Patent" xref: Reaxys:1722061 "Reaxys Registry Number" xref: Patent:US5622934 "Patent" is_a: CHEBI:24899 is_a: CHEBI:21760 [Term] id: CHEBI:43312 name: N-methyl-L-isoleucine def: "An N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group." [] synonym: "N-methyl-L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-methyl-2-methylaminopentanoic acid" RELATED [PDBeChem:] synonym: "MeIle" RELATED [ChEBI:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSPIYJQBLVDRRI-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4857522 "PubMed citation" xref: Reaxys:1722062 "Reaxys Registry Number" xref: CiteXplore:14336171 "PubMed citation" xref: PDBeChem:IML "PDBeChem" xref: CiteXplore:4105467 "PubMed citation" is_a: CHEBI:21752 is_a: CHEBI:64350 [Term] id: CHEBI:28683 name: kynurenine alt_id: CHEBI:6148 alt_id: CHEBI:24992 def: "A modified amino acid that has formula C10H12N2O3." [] synonym: "2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPSJZOEDVAXAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:901811 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01718 "KEGG COMPOUND" xref: ChemIDplus:3039-10-9 "CAS Registry Number" is_a: CHEBI:25359 [Term] id: CHEBI:1547 name: 3-hydroxykynurenine def: "A modified amino acid that has formula C10H12N2O4." [] synonym: "3-(2-amino-3-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(3-hydroxyanthraniloyl)alanine" RELATED [ChemIDplus:] synonym: "3-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKPUUFAIGNJHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:484-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C02794 "KEGG COMPOUND" xref: ChEMBL:594275 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28683 is_a: CHEBI:25359 [Term] id: CHEBI:17380 name: 3-hydroxy-L-kynurenine alt_id: CHEBI:11823 alt_id: CHEBI:1530 alt_id: CHEBI:20055 def: "A 3-hydroxykynurenine that has formula C10H12N2O4." [] synonym: "3-(3-hydroxyanthraniloyl)-L-alanine" RELATED [ChemIDplus:] synonym: "L-3-hydroxykynurenine" RELATED [ChemIDplus:] synonym: "3-(2-amino-3-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-Hydroxy-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKPUUFAIGNJHC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-HYDROXY-L-KYNURENINE "MetaCyc" xref: KEGG COMPOUND:C03227 "KEGG COMPOUND" xref: ChemIDplus:606-14-4 "CAS Registry Number" is_a: CHEBI:1547 relationship: is_tautomer_of CHEBI:58125 [Term] id: CHEBI:2076 name: 5-hydroxykynurenine def: "A modified amino acid that is kynurenine bearing a hydroxy group at the position para to the anilino group." [] synonym: "2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "5-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "3-(2-amino-5-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTDQYOVYQQZAJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2985859 "Reaxys Registry Number" xref: ChemIDplus:720-00-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:28683 is_a: CHEBI:25359 [Term] id: CHEBI:36408 name: 5-hydroxy-L-kynurenine alt_id: CHEBI:20575 def: "A 5-hydroxykynurenine that has formula C10H12N2O4." [] synonym: "3-(2-amino-5-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTDQYOVYQQZAJL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:2076 relationship: is_tautomer_of CHEBI:62624 is_a: CHEBI:25359 [Term] id: CHEBI:16946 name: L-kynurenine alt_id: CHEBI:21346 alt_id: CHEBI:6258 alt_id: CHEBI:13129 def: "The L-enantiomer of kynurenine." [] synonym: "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Kynurenine" EXACT [KEGG COMPOUND:] synonym: "3-Anthraniloyl-L-alanine" RELATED [KEGG COMPOUND:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:594274 "ChEMBL COMPOUND" xref: ChemIDplus:343-65-7 "CAS Registry Number" xref: KEGG COMPOUND:343-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00328 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57959 is_a: CHEBI:28683 [Term] id: CHEBI:21239 name: arogenic acid def: "A modified amino acid that has formula C10H13NO5." [] synonym: "1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "arogenic acid" EXACT [ChemIDplus:] synonym: "pretyrosine" RELATED [ChemIDplus:] synonym: "alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "C10H13NO5" RELATED FORMULA [ChEBI:] synonym: "NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53078-86-7 "CAS Registry Number" is_a: CHEBI:25359 [Term] id: CHEBI:17530 name: L-arogenic acid alt_id: CHEBI:13081 alt_id: CHEBI:21238 alt_id: CHEBI:6190 def: "An arogenic acid that has formula C10H13NO5." [] synonym: "alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arogenate" RELATED [KEGG COMPOUND:] synonym: "Pretyrosine" RELATED [KEGG COMPOUND:] synonym: "L-Arogenic acid" EXACT [KEGG COMPOUND:] synonym: "C10H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-DSQUFTABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4458841 "Beilstein Registry Number" xref: KEGG COMPOUND:53078-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C00826 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58180 is_a: CHEBI:21239 [Term] id: CHEBI:25230 name: methionine derivative is_a: CHEBI:25359 [Term] id: CHEBI:26640 name: selenomethionines is_a: CHEBI:26628 is_a: CHEBI:25230 [Term] id: CHEBI:28434 name: Selenomethionine se-oxide alt_id: CHEBI:26639 alt_id: CHEBI:9099 is_a: CHEBI:22078 is_a: CHEBI:26640 [Term] id: CHEBI:28513 name: Se-Methylselenomethionine alt_id: CHEBI:22077 alt_id: CHEBI:9069 is_a: CHEBI:26640 [Term] id: CHEBI:27585 name: selenomethionine alt_id: CHEBI:26638 alt_id: CHEBI:9098 def: "A selenoamino acid that is the selenium analogue of methionine." [] synonym: "Selenium methionine" RELATED [ChemIDplus:] synonym: "Seleno-DL-methionine" RELATED [ChemIDplus:] synonym: "Butanoic acid, 2-amino-4-(methylseleno)-" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-selenomethionine" RELATED [ChemIDplus:] synonym: "2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21870603 "PubMed citation" xref: CiteXplore:21766323 "PubMed citation" xref: ChEMBL:998401 "ChEMBL COMPOUND" xref: CiteXplore:21259435 "PubMed citation" xref: MetaCyc:SELENOMETHIONINE "MetaCyc" xref: CiteXplore:21286848 "PubMed citation" xref: NIST Chemistry WebBook:1464-42-2 "CAS Registry Number" xref: CiteXplore:20740325 "PubMed citation" xref: CiteXplore:21603917 "PubMed citation" xref: CiteXplore:14969538 "PubMed citation" xref: Reaxys:1758204 "Reaxys Registry Number" xref: ChemIDplus:1464-42-2 "CAS Registry Number" xref: CiteXplore:21366307 "PubMed citation" xref: CiteXplore:21524942 "PubMed citation" xref: CiteXplore:21877325 "PubMed citation" xref: Wikipedia:Selenomethionine "Wikipedia" is_a: CHEBI:26640 is_a: CHEBI:26629 [Term] id: CHEBI:30021 name: L-selenomethionine alt_id: CHEBI:47569 def: "A selenomethionine that has formula C5H11NO2Se." [] synonym: "L-selenomethionine" EXACT [JCBN:] synonym: "(2S)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:284737 "ChEMBL COMPOUND" xref: PDBeChem:MSE "PDBeChem" xref: HMDB:HMDB03966 "HMDB" xref: KEGG COMPOUND:C05335 "KEGG COMPOUND" is_a: CHEBI:27585 relationship: is_enantiomer_of CHEBI:30022 relationship: is_tautomer_of CHEBI:62621 [Term] id: CHEBI:30022 name: D-selenomethionine def: "A selenomethionine that has formula C5H11NO2Se." [] synonym: "D-selenomethionine" EXACT [JCBN:] synonym: "(2R)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27585 relationship: is_enantiomer_of CHEBI:30021 [Term] id: CHEBI:21363 name: L-methionine sulfone is_a: CHEBI:25230 is_a: CHEBI:35850 [Term] id: CHEBI:25268 name: methyl-L-methionine is_a: CHEBI:25230 [Term] id: CHEBI:44003 name: N-methyl-L-methionine alt_id: CHEBI:44001 alt_id: CHEBI:21757 def: "A methyl-L-methionine having the methyl group attached to the alpha-amino function." [] synonym: "N-Me-L-Met" RELATED [ChEBI:] synonym: "N-methylmethionine" RELATED [ChEBI:] synonym: "N-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Me-L-Met-OH" RELATED [ChEBI:] synonym: "N-Me-Met" RELATED [ChEBI:] synonym: "N-Me-Met-OH" RELATED [ChEBI:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAXAFCHJCYILRU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42537-72-4 "CAS Registry Number" xref: CiteXplore:2886627 "PubMed citation" xref: CiteXplore:3755757 "PubMed citation" xref: Reaxys:6856058 "Reaxys Registry Number" xref: ChEMBL:173804 "ChEMBL COMPOUND" xref: PDBeChem:MME "PDBeChem" relationship: is_tautomer_of CHEBI:61885 is_a: CHEBI:25268 is_a: CHEBI:21752 [Term] id: CHEBI:17728 name: S-methyl-L-methionine alt_id: CHEBI:8965 alt_id: CHEBI:22057 alt_id: CHEBI:12772 def: "A methyl-L-methionine that has formula C6H14NO2S." [] synonym: "S-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "[(3S)-3-amino-3-carboxypropyl](dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "C6H14NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDBYJHTYSHBBAU-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:167198 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03172 "KEGG COMPOUND" is_a: CHEBI:26830 relationship: is_tautomer_of CHEBI:58252 is_a: CHEBI:25268 [Term] id: CHEBI:16552 name: N-formyl-L-methionine alt_id: CHEBI:5153 alt_id: CHEBI:21714 alt_id: CHEBI:7279 alt_id: CHEBI:12506 def: "The N-formyl derivative of L-methionine." [] synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoic acid" RELATED [ChEBI:] synonym: "N-formylmethionine" RELATED [ChemIDplus:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "Formyl-methionine" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725218 "Beilstein Registry Number" xref: ChemIDplus:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C03145 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57809 is_a: CHEBI:25230 [Term] id: CHEBI:25925 name: peptidyl-methionine is_a: CHEBI:25230 is_a: CHEBI:25914 [Term] id: CHEBI:15414 name: S-adenosyl-L-methionine alt_id: CHEBI:12742 alt_id: CHEBI:22036 alt_id: CHEBI:10833 alt_id: CHEBI:8946 alt_id: CHEBI:12757 alt_id: CHEBI:45607 alt_id: CHEBI:527887 alt_id: CHEBI:12760 alt_id: CHEBI:10786 def: "The S-adenosyl derivative of L-methionine." [] synonym: "AdoMet" RELATED [JCBN:] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN:] synonym: "SAM" RELATED [JCBN:] synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "SAMe" RELATED [ChemIDplus:] synonym: "S-adenosyl-L-methionine" EXACT [ChEBI:] synonym: "S-adenosylmethionine" RELATED [ChEBI:] synonym: "S-Adenosyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "Acylcarnitine" RELATED [KEGG COMPOUND:] synonym: "S-Adenosylmethionine" RELATED [KEGG COMPOUND:] synonym: "C15H23N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:] xref: COMe:MOL000172 "COMe" xref: CiteXplore:17439666 "PubMed citation" xref: Wikipedia:S-Adenosyl_methionine "Wikipedia" xref: DrugBank:DB00118 "DrugBank" xref: Beilstein:3576439 "Beilstein Registry Number" xref: HMDB:HMDB01185 "HMDB" xref: ChEMBL:474292 "ChEMBL COMPOUND" xref: MetaCyc:S-ADENOSYLMETHIONINE "MetaCyc" xref: ChemIDplus:29908-03-0 "CAS Registry Number" xref: Reaxys:3919754 "Reaxys Registry Number" xref: KEGG COMPOUND:C00019 "KEGG COMPOUND" xref: KEGG COMPOUND:29908-03-0 "CAS Registry Number" is_a: CHEBI:25230 is_a: CHEBI:26830 is_a: CHEBI:22260 relationship: has_role CHEBI:23354 relationship: is_tautomer_of CHEBI:59789 relationship: has_role CHEBI:26619 [Term] id: CHEBI:33440 name: (R)-S-adenosyl-L-methionine def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." [] synonym: "(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-TYYLHDHTSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:9671724 "Beilstein Registry Number" is_a: CHEBI:15414 [Term] id: CHEBI:33442 name: (S)-S-adenosyl-L-methionine def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." [] synonym: "S-ADENOSYLMETHIONINE" RELATED [PDBeChem:] synonym: "(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-FCKMPRQPSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:9671725 "Beilstein Registry Number" xref: PDBeChem:SAM "PDBeChem" is_a: CHEBI:15414 [Term] id: CHEBI:45633 name: (2S)-2-amino-4-\{[1-(6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]sulfanyl\}butanoic acid is_a: CHEBI:26399 is_a: CHEBI:25230 [Term] id: CHEBI:47833 name: methionine sulfoximine def: "A sulfoximide that has formula C5H12N2O3S." [] synonym: "Methionine sulfoximine" EXACT [ChemIDplus:] synonym: "2-amino-4-(S-methylsulphonimidoyl)butyric acid" RELATED [ChemIDplus:] synonym: "2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "CS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1982-67-8 "CAS Registry Number" xref: Beilstein:1725509 "Beilstein Registry Number" is_a: CHEBI:25230 is_a: CHEBI:38084 [Term] id: CHEBI:28490 name: L-methionine sulfoximine alt_id: CHEBI:6273 alt_id: CHEBI:21364 def: "A methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine sulfoximine" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-DPVSGNNYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6175446 "Beilstein Registry Number" xref: ChEMBL:339930 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03510 "KEGG COMPOUND" xref: KEGG COMPOUND:15985-39-4 "CAS Registry Number" xref: ChemIDplus:15985-39-4 "CAS Registry Number" is_a: CHEBI:47833 relationship: has_role CHEBI:24319 [Term] id: CHEBI:28227 name: (2S,5S)-methionine sulfoximine alt_id: CHEBI:1314 alt_id: CHEBI:19818 def: "A L-methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S,5S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2S,5S-Methionine sulfoximine" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-AUIPBDMJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4132528 "Beilstein Registry Number" xref: KEGG COMPOUND:C03829 "KEGG COMPOUND" is_a: CHEBI:28490 [Term] id: CHEBI:47832 name: (2S,5R)-methionine sulfoximine def: "A L-methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S,5R)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,S*))-S-(3-amino-3-carboxypropyl)-S-methylsulphoximide" RELATED [ChemIDplus:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-AQPAIEDISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4132527 "Beilstein Registry Number" xref: ChemIDplus:21752-31-8 "CAS Registry Number" is_a: CHEBI:28490 [Term] id: CHEBI:49033 name: methionine S-oxide def: "A S-oxide that has formula C5H11NO3S." [] synonym: "2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine sulfoxide" RELATED [ChemIDplus:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62697-73-8 "CAS Registry Number" xref: Beilstein:2206690 "Beilstein Registry Number" is_a: CHEBI:25230 is_a: CHEBI:22063 [Term] id: CHEBI:17016 name: L-methionine S-oxide alt_id: CHEBI:13142 alt_id: CHEBI:21361 alt_id: CHEBI:6272 def: "A methionine S-oxide that has formula C5H11NO3S." [] synonym: "L-methionine sulfoxide" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine S-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine S-oxide" RELATED [ChemIDplus:] synonym: "L-methionine S-oxide" EXACT [UniProt:] synonym: "L-Methionine S-oxide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-YGVKFDHGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723794 "Beilstein Registry Number" xref: ChEMBL:585978 "ChEMBL COMPOUND" xref: ChemIDplus:3226-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C02989 "KEGG COMPOUND" is_a: CHEBI:49033 [Term] id: CHEBI:49031 name: L-methionine (S)-S-oxide def: "The (S)-oxido diastereomer of L-methionine S-oxide." [] synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine (S)-S-oxide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-MFXDVPHUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15999 "KEGG COMPOUND" xref: Beilstein:4129940 "Beilstein Registry Number" is_a: CHEBI:17016 relationship: is_enantiomer_of CHEBI:49035 relationship: is_tautomer_of CHEBI:58772 [Term] id: CHEBI:49032 name: L-methionine (R)-S-oxide def: "The (R)-oxido diastereomer of L-methionine S-oxide." [] synonym: "L-Methionine (R)-S-oxide" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-ZXPFJRLXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6115068 "Beilstein Registry Number" xref: KEGG COMPOUND:C15998 "KEGG COMPOUND" is_a: CHEBI:17016 relationship: is_enantiomer_of CHEBI:49036 relationship: is_tautomer_of CHEBI:58773 [Term] id: CHEBI:49034 name: D-methionine S-oxide def: "A methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-CQIZIWTCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723793 "Beilstein Registry Number" is_a: CHEBI:49033 [Term] id: CHEBI:49035 name: D-methionine (R)-S-oxide def: "A D-methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-PHNJOPHVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730683 "Beilstein Registry Number" is_a: CHEBI:49034 relationship: is_enantiomer_of CHEBI:49031 [Term] id: CHEBI:49036 name: D-methionine (S)-S-oxide def: "A D-methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-KNODYTOMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730682 "Beilstein Registry Number" is_a: CHEBI:49034 relationship: is_enantiomer_of CHEBI:49032 [Term] id: CHEBI:25269 name: methyl-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:17799 name: 2-methylserine alt_id: CHEBI:11630 alt_id: CHEBI:1216 alt_id: CHEBI:19714 def: "A methyl-amino acid that has formula C4H9NO3." [] synonym: "2-methylserine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylserine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:662395 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02115 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58275 is_a: CHEBI:25269 is_a: CHEBI:26649 [Term] id: CHEBI:15334 name: N(alpha)-methyl-L-tryptophan alt_id: CHEBI:21207 alt_id: CHEBI:13058 alt_id: CHEBI:6166 def: "The N(alpha)-methyl derivative of L-tryptophan." [] synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-tryptophan" RELATED [ChemIDplus:] synonym: "L-2-Methyltryptophan" RELATED [KEGG COMPOUND:] synonym: "L-Abrine" RELATED [KEGG COMPOUND:] synonym: "Abrine" RELATED [KEGG COMPOUND:] synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:526-31-8 "CAS Registry Number" xref: ChEMBL:667080 "ChEMBL COMPOUND" xref: KEGG COMPOUND:526-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C02983 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57283 is_a: CHEBI:25269 is_a: CHEBI:27164 [Term] id: CHEBI:21760 name: N-methyl-amino acid is_a: CHEBI:25269 [Term] id: CHEBI:21752 name: N-methyl-L-amino acid is_a: CHEBI:21760 [Term] id: CHEBI:21756 name: N(2)-methyl-L-lysine def: "A N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine." [] synonym: "N(2)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-methyl-L-lysine" RELATED [ChEBI:] synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLYPWXRMOFUVGH-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723102 "Reaxys Registry Number" xref: Beilstein:1723102 "Beilstein Registry Number" xref: ChEMBL:799772 "ChEMBL COMPOUND" is_a: CHEBI:25095 is_a: CHEBI:21752 [Term] id: CHEBI:43980 name: N-methyl-L-phenylalanine alt_id: CHEBI:21758 def: "A phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function." [] synonym: "N-METHYLPHENYLALANINE" RELATED [PDBeChem:] synonym: "N-methyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Me-Phe-OH" RELATED [ChEBI:] synonym: "(S)-2-(N-methylamino)-3-phenylpropionic acid" RELATED [ChEBI:] synonym: "N-Me-L-Phe-OH" RELATED [ChEBI:] synonym: "N-Me-L-Phe" RELATED [ChEBI:] synonym: "N-Me-Phe" RELATED [ChEBI:] synonym: "C10H13NO2" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCIFESDRCALIIM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2096928 "Reaxys Registry Number" xref: CiteXplore:11901210 "PubMed citation" xref: PDBeChem:MEA "PDBeChem" relationship: is_tautomer_of CHEBI:61883 is_a: CHEBI:21752 is_a: CHEBI:25985 [Term] id: CHEBI:44212 name: N-methyl-L-valine alt_id: CHEBI:44149 alt_id: CHEBI:64346 alt_id: CHEBI:44105 alt_id: CHEBI:44318 synonym: "CN[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKCRVYNORCOYQT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21752 is_a: CHEBI:64348 [Term] id: CHEBI:64348 name: N-methylvaline def: "An N-methylamino acid that is the N-methyl derivative of valine." [] synonym: "(S/R)-N-methylvaline" RELATED [ChEBI:] synonym: "MeVal" RELATED [ChEBI:] synonym: "N-methylvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "methylvaline" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=AKCRVYNORCOYQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721711 "Reaxys Registry Number" xref: Patent:US6015800 "Patent" xref: Reaxys:2566-32-7 "CAS Registry Number" xref: Patent:US5622934 "Patent" is_a: CHEBI:27267 is_a: CHEBI:21760 [Term] id: CHEBI:25455 name: myristoyl amino acid is_a: CHEBI:25359 [Term] id: CHEBI:21776 name: N-myristoyl amino acid is_a: CHEBI:25455 [Term] id: CHEBI:21894 name: N6-myristoyl-L-lysine is_a: CHEBI:25095 is_a: CHEBI:21776 [Term] id: CHEBI:22060 name: S-myristoyl amino acid is_a: CHEBI:25455 [Term] id: CHEBI:15682 name: (N(omega)-L-arginino)succinic acid alt_id: CHEBI:7098 alt_id: CHEBI:21475 alt_id: CHEBI:10960 def: "A modified amino acid that has formula C10H18N4O6." [] synonym: "2-(N(omega)-L-arginino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "L-Arginosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-Argininosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-Argininosuccinate" RELATED [KEGG COMPOUND:] synonym: "N(omega)-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "N(omega)-(L-arginino)succinate" RELATED [ChEBI:] synonym: "N-(L-arginino) succinate" RELATED [ChEBI:] synonym: "L-argininosuccinate" RELATED [ChEBI:] synonym: "L-argininosuccinic acid" RELATED [ChEBI:] synonym: "L-arginosuccinic acid" RELATED [ChEBI:] synonym: "2-(N(omega)-L-arginino)succinic acid" RELATED [UniProt:] synonym: "C10H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDZOASGQNOPSCU-ZBHICJROSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03406 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57472 is_a: CHEBI:25359 [Term] id: CHEBI:21653 name: N-acyl-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:15778 name: N-acyl-D-amino acid alt_id: CHEBI:12474 alt_id: CHEBI:21631 alt_id: CHEBI:7224 relationship: is_conjugate_acid_of CHEBI:59876 is_a: CHEBI:21653 [Term] id: CHEBI:21644 name: N-acyl-L-amino acid is_a: CHEBI:21653 [Term] id: CHEBI:16232 name: N(6)-acyl-L-lysine alt_id: CHEBI:12666 alt_id: CHEBI:21878 alt_id: CHEBI:7412 synonym: "N(6)-acyl-L-lysines" RELATED [ChEBI:] synonym: "N6-Acyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C7H13N2O3R" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02444 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57691 is_a: CHEBI:25095 is_a: CHEBI:21644 [Term] id: CHEBI:61064 name: N(6)-trifluoroacetyl-L-lysine def: "An N(6)-acyl-L-lysine where the N(6)-acyl group is trifluoroacetyl." [] synonym: "N6-(Trifluoroacetyl)-L-lysine" RELATED [ChemIDplus:] synonym: "N(6)-(trifluoroacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13F3N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZZHRSVBHRVIMI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7548757 "PubMed citation" xref: CiteXplore:11684365 "PubMed citation" xref: ChemIDplus:10009-20-8 "CAS Registry Number" xref: CiteXplore:7519986 "PubMed citation" xref: Reaxys:2122429 "Reaxys Registry Number" is_a: CHEBI:16232 [Term] id: CHEBI:21887 name: N(6)-lipoyl-L-lysine def: "An N(6)-acyl-L-lysine where the N(6)-acyl group is lipoyl." [] synonym: "N(6)-[5-(1,2-dithiolan-3-yl)pentanoyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-6(R,S)-lipoyl-L-lysine" RELATED [ChEBI:] synonym: "C14H26N2O3S2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COTIXRRJLCSLLS-KIYNQFGBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:33310 "Reaxys Registry Number" xref: CiteXplore:7548757 "PubMed citation" is_a: CHEBI:16232 [Term] id: CHEBI:61869 name: N(6)-L-homocysteinyl-L-lysine def: "An N(6)-acyl-L-lysine derivative in which the acyl group is L-homocysteinyl." [] synonym: "(2S)-2-amino-6-{[(2S)-2-amino-4-sulfanylbutanoyl]amino}hexanoic acid" RELATED [IUPAC:] synonym: "N-homocysteinylated lysine" RELATED [ChEBI:] synonym: "Nepsilon-L-Hcy-L-Lys" RELATED [ChEBI:] synonym: "N(epsilon)-L-homocysteyl-L-lysine" RELATED [ChEBI:] synonym: "N(6)-L-homocysteinyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nepsilon-Hcy-Lys" RELATED [ChEBI:] synonym: "C10H21N3O3S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21N3O3S/c11-7(4-6-17)9(14)13-5-2-1-3-8(12)10(15)16/h7-8,17H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBBRHGQGCWAOR-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" is_a: CHEBI:16232 [Term] id: CHEBI:52648 name: N(beta)-acyl-L-2,3-diaminopropionic acid def: "An N-acyl-L-amino acid in which the acyl group is at the N(beta) of L-2,3-diaminopropionic acid." [] is_a: CHEBI:21644 [Term] id: CHEBI:16399 name: N(3)-oxalyl-L-2,3-diaminopropionic acid alt_id: CHEBI:7384 alt_id: CHEBI:21830 alt_id: CHEBI:21223 alt_id: CHEBI:21829 alt_id: CHEBI:12640 def: "An N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl." [] synonym: "3-[(carboxycarbonyl)amino]-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Dencichin" RELATED [ChemIDplus:] synonym: "beta-N-Oxalylamino-L-alanine" RELATED [ChemIDplus:] synonym: "(2-Amino-2-carboxyethyl)-L-oxamic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid" RELATED [ChemIDplus:] synonym: "3-N-Oxalyl-L-2,3-diaminopropanoic acid" RELATED [ChemIDplus:] synonym: "N3-Oxalyl-L-2,3-diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Amino-beta-oxalylaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CNC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5302-45-4 "CAS Registry Number" xref: KEGG COMPOUND:5302-45-4 "CAS Registry Number" xref: KEGG COMPOUND:C04209 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:52648 relationship: is_conjugate_acid_of CHEBI:57758 [Term] id: CHEBI:31885 name: N-acetyl-L-2-aminoadipic acid def: "An N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent." [] synonym: "(2S)-2-acetamidohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Acetyl-L-aminoadipate" RELATED [KEGG COMPOUND:] synonym: "C8H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTTGAAZKBNZDCZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12986 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:61509 is_a: CHEBI:21644 [Term] id: CHEBI:21674 name: N-aminoacyl-amino acid is_a: CHEBI:21653 [Term] id: CHEBI:55399 name: L-aminoacyl-L-amino acid def: "An N-acyl-amino acid where the acyl component is an L-aminoacyl group with the amino acid component also having L-configuration." [] synonym: "L-aminoacyl-L-amino acids" RELATED [ChEBI:] is_a: CHEBI:21653 [Term] id: CHEBI:21666 name: N-adenylyl-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:17648 name: N-adenylyl-L-phenylalanine alt_id: CHEBI:21665 alt_id: CHEBI:12587 alt_id: CHEBI:7243 def: "A N-adenylyl-amino acid that has formula C19H23N6O8P." [] synonym: "N-(5'-adenylyl)-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N6O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCQKAQOLIIWJO-URQYDQELSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03709 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58220 is_a: CHEBI:21666 is_a: CHEBI:25985 [Term] id: CHEBI:21672 name: N-amidino-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:21689 name: N-carbamoyl-amino acid synonym: "N-carbamoyl-amino acids" RELATED [ChEBI:] is_a: CHEBI:25359 [Term] id: CHEBI:21685 name: N-carbamoyl-D-amino acid is_a: CHEBI:21689 [Term] id: CHEBI:21686 name: N-carbamoyl-L-amino acid is_a: CHEBI:21689 [Term] id: CHEBI:51353 name: N-carbamoyl-L-alpha-amino acid alt_id: CHEBI:7256 alt_id: CHEBI:12592 synonym: "N-Carbamoyl-L-2-amino acid" RELATED [KEGG COMPOUND:] synonym: "N-Carbamoyl-L-amino acid" RELATED [KEGG COMPOUND:] synonym: "N-carbamoyl-L-2-amino acid (a 2-ureido carboxylate)" RELATED [UniProt:] synonym: "C3H5N2O3R" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11529 "KEGG COMPOUND" is_a: CHEBI:21686 relationship: is_conjugate_acid_of CHEBI:58865 [Term] id: CHEBI:64850 name: N-carbamoyl-DL-aspartic acid synonym: "NC(=O)NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLKXYZVTANABHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21689 [Term] id: CHEBI:21706 name: N-formimino-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:50759 name: N-formyl amino acid alt_id: CHEBI:21715 alt_id: CHEBI:7276 synonym: "N-formyl amino acids" RELATED [ChEBI:] synonym: "N-formyl-amino acids" RELATED [ChEBI:] synonym: "N-Formyl amino acid" EXACT [KEGG COMPOUND:] is_a: CHEBI:25359 [Term] id: CHEBI:25718 name: ornithines is_a: CHEBI:25359 [Term] id: CHEBI:21368 name: L-ornithines is_a: CHEBI:25718 [Term] id: CHEBI:21806 name: N2,N5-diacyl-L-ornithine is_a: CHEBI:21368 relationship: is_conjugate_acid_of CHEBI:57722 [Term] id: CHEBI:16305 name: N(2),N(5)-dibenzoyl-L-ornithine alt_id: CHEBI:21807 alt_id: CHEBI:7362 alt_id: CHEBI:12629 def: "A N2,N5-diacyl-L-ornithine that has formula C19H20N2O4." [] synonym: "N(2),N(5)-dibenzoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,5-bis(benzoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N2,N5-Dibenzoyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "L-Ornithuric acid" RELATED [KEGG COMPOUND:] synonym: "C19H20N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTRBNFOLBJWRAO-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03712 "KEGG COMPOUND" is_a: CHEBI:21806 [Term] id: CHEBI:21815 name: N2-acyl-L-ornithine is_a: CHEBI:21368 [Term] id: CHEBI:16543 name: N(2)-acetyl-L-ornithine alt_id: CHEBI:21814 alt_id: CHEBI:7368 alt_id: CHEBI:12634 def: "An N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl." [] synonym: "N(2)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-acetamido-5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylornithine" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725555 "Beilstein Registry Number" xref: KEGG COMPOUND:C00437 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57805 is_a: CHEBI:21815 [Term] id: CHEBI:27574 name: N(2)-succinyl-L-ornithine alt_id: CHEBI:45896 alt_id: CHEBI:7375 alt_id: CHEBI:21822 def: "A N2-acyl-L-ornithine that has formula C9H16N2O5." [] synonym: "N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SUO "PDBeChem" xref: KEGG COMPOUND:C03415 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58514 is_a: CHEBI:21815 [Term] id: CHEBI:17339 name: N(5)-acyl-L-ornithine alt_id: CHEBI:21843 alt_id: CHEBI:7393 alt_id: CHEBI:12649 def: "An L-ornithine compound having an acyl substituent at the N(5)-position." [] synonym: "N5-Acyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C6H11N2O3R" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02858 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58111 is_a: CHEBI:21368 [Term] id: CHEBI:44673 name: N(5)-acetyl-L-ornithine def: "An N(5)-acyl-L-ornithine compound having acetyl as the acyl group." [] synonym: "N(5)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-Acetyl-L-ornithine" EXACT [ChemIDplus:] synonym: "N(delta)-Acetylornithine" RELATED [ChemIDplus:] synonym: "N~5~-acetyl-L-ornithine" RELATED [PDBeChem:] synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRXKAYJJGAAOBP-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ORQ "PDBeChem" xref: Beilstein:1724718 "Beilstein Registry Number" xref: ChemIDplus:2185-16-2 "CAS Registry Number" is_a: CHEBI:17339 [Term] id: CHEBI:16770 name: N(5)-(L-1-carboxyethyl)-L-ornithine alt_id: CHEBI:12654 alt_id: CHEBI:7392 alt_id: CHEBI:21841 def: "The N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine." [] synonym: "N(5)-[(1S)-1-carboxyethyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-(L-1-Carboxyethyl)-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEGCDQUOHKYOQM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04210 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57889 is_a: CHEBI:21368 [Term] id: CHEBI:25752 name: oxo-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:19732 name: 2-oxo-amino acid is_a: CHEBI:25752 [Term] id: CHEBI:20155 name: 3-oxo-amino acid is_a: CHEBI:25752 [Term] id: CHEBI:25838 name: palmitoyl amino acid is_a: CHEBI:25359 [Term] id: CHEBI:21779 name: N-palmitoyl amino acid is_a: CHEBI:25838 [Term] id: CHEBI:21895 name: N6-palmitoyl-L-lysine is_a: CHEBI:25095 is_a: CHEBI:21779 [Term] id: CHEBI:21962 name: O-palmitoyl amino acid is_a: CHEBI:25838 [Term] id: CHEBI:21982 name: O3-palmitoyl-L-serine is_a: CHEBI:21962 is_a: CHEBI:26649 [Term] id: CHEBI:21983 name: O3-palmitoyl-L-threonine is_a: CHEBI:21962 is_a: CHEBI:26987 [Term] id: CHEBI:22064 name: S-palmitoyl amino acid is_a: CHEBI:25838 [Term] id: CHEBI:25914 name: peptidyl-amino acid is_a: CHEBI:25359 [Term] id: CHEBI:25926 name: peptidyl-phenylalanine is_a: CHEBI:25914 is_a: CHEBI:25985 [Term] id: CHEBI:25929 name: peptidyl-proline is_a: CHEBI:25914 is_a: CHEBI:26273 [Term] id: CHEBI:17392 name: peptidylproline (omega=0) alt_id: CHEBI:25927 alt_id: CHEBI:14770 alt_id: CHEBI:8018 synonym: "peptidyl-proline (omega=0)" RELATED [ChEBI:] synonym: "peptidylproline (omega=0)" EXACT [UniProt:] synonym: "Peptidylproline (omega=0)" EXACT [KEGG COMPOUND:] synonym: "C6H8N2O2R2" RELATED FORMULA [ChEBI:] synonym: "[*]NC(=O)[C@@H]1CCCN1C([*])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C03633 "KEGG COMPOUND" is_a: CHEBI:25929 [Term] id: CHEBI:15701 name: peptidylproline (omega=180) alt_id: CHEBI:25928 alt_id: CHEBI:8019 alt_id: CHEBI:14771 synonym: "peptidyl-proline (omega=180)" RELATED [ChEBI:] synonym: "Peptidylproline (omega=180)" EXACT [KEGG COMPOUND:] synonym: "peptidylproline (omega=180)" EXACT [UniProt:] synonym: "C6H8N2O2R2" RELATED FORMULA [ChEBI:] synonym: "[*]NC(=O)[C@@H]1CCCN1C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03798 "KEGG COMPOUND" is_a: CHEBI:25929 [Term] id: CHEBI:25930 name: peptidyl-serine is_a: CHEBI:25914 is_a: CHEBI:26649 [Term] id: CHEBI:25931 name: peptidyl-threonine is_a: CHEBI:25914 is_a: CHEBI:26987 [Term] id: CHEBI:25932 name: peptidyl-tryptophan is_a: CHEBI:25914 is_a: CHEBI:27164 [Term] id: CHEBI:25933 name: peptidyl-tyrosine is_a: CHEBI:25914 is_a: CHEBI:27177 [Term] id: CHEBI:25934 name: peptidyl-valine is_a: CHEBI:25914 is_a: CHEBI:27267 [Term] id: CHEBI:25985 name: phenylalanine derivative is_a: CHEBI:25359 [Term] id: CHEBI:27940 name: 2,5-dihydrophenyl-L-alanine alt_id: CHEBI:19380 alt_id: CHEBI:935 def: "A phenylalanine derivative that has formula C9H13NO2." [] synonym: "L-2,5-Dihydrophenylalanine" RELATED [ChemIDplus:] synonym: "3-(cyclohexa-1,4-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-(2,5-Cyclohexadienyl)alanine" RELATED [ChemIDplus:] synonym: "2,5-Dihydrophenylalanine" RELATED [KEGG COMPOUND:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSZMHEMPLAVBQZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number" xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C08273 "KEGG COMPOUND" xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number" xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number" is_a: CHEBI:25985 [Term] id: CHEBI:21372 name: L-phenylalanine thiazolecarboxylic acid is_a: CHEBI:25985 is_a: CHEBI:48652 [Term] id: CHEBI:7719 name: ochratoxin A def: "A phenylalanine derivative that has formula C20H18ClNO6." [] synonym: "Ochratoxin A" EXACT [KEGG COMPOUND:] synonym: "(-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine" RELATED [ChemIDplus:] synonym: "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine" RELATED [ChemIDplus:] synonym: "N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine" RELATED [ChemIDplus:] synonym: "C20H18ClNO6" RELATED FORMULA [ChEBI:] synonym: "C20H18ClNO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWQKHEORZBHNRI-BMIGLBTASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09955 "KEGG COMPOUND" xref: Beilstein:1301486 "Beilstein Registry Number" xref: ChemIDplus:303-47-9 "CAS Registry Number" xref: ChEMBL:698286 "ChEMBL COMPOUND" xref: KEGG COMPOUND:303-47-9 "CAS Registry Number" is_a: CHEBI:25985 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35554 [Term] id: CHEBI:25816 name: p-N,N-bis(2-chloroethyl)amino-L-phenylalanine relationship: has_role CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:25985 [Term] id: CHEBI:28876 name: melphalan alt_id: CHEBI:25815 alt_id: CHEBI:6742 def: "A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring." [] synonym: "p-N-Bis(2-chloroethyl)amino-L-phenylalanine" RELATED [ChemIDplus:] synonym: "L-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine" RELATED [ChemIDplus:] synonym: "3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "Phenylalanine nitrogen mustard" RELATED [ChemIDplus:] synonym: "4-(Bis(2-chloroethyl)amino)-L-phenylalanine" RELATED [ChemIDplus:] synonym: "melphalanum" RELATED INN [ChemIDplus:] synonym: "p-L-Sarcolysin" RELATED [ChemIDplus:] synonym: "L-Phenylalanine mustard" RELATED [ChemIDplus:] synonym: "melphalan" RELATED INN [KEGG DRUG:] synonym: "L-Sarcolysine" RELATED [ChemIDplus:] synonym: "3-p-(Di(2-chloroethyl)amino)-phenyl-L-alanine" RELATED [ChemIDplus:] synonym: "4-[bis(2-chloroethyl)amino]-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Di-(2-chloroethyl)amino-L-phenylalanine" RELATED [ChemIDplus:] synonym: "L-PAM" RELATED [ChemIDplus:] synonym: "melfalano" RELATED INN [ChemIDplus:] synonym: "Phenylalanine mustard" RELATED [ChemIDplus:] synonym: "p-N,N-bis(2-chloroethyl)amino-L-phenylalanine" RELATED [ChEBI:] synonym: "p-Bis(beta-chloroethyl)aminophenylalanine" RELATED [ChemIDplus:] synonym: "C13H18Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:148-82-3 "CAS Registry Number" xref: CiteXplore:18481314 "PubMed citation" xref: CiteXplore:7605343 "PubMed citation" xref: CiteXplore:9218926 "PubMed citation" xref: CiteXplore:445303 "PubMed citation" xref: ChEMBL:165415 "ChEMBL COMPOUND" xref: CiteXplore:10820424 "PubMed citation" xref: CiteXplore:10937717 "PubMed citation" xref: CiteXplore:9250538 "PubMed citation" xref: Patent:US3032584 "Patent" xref: CiteXplore:11680815 "PubMed citation" xref: KEGG DRUG:D00369 "KEGG DRUG" xref: Reaxys:2816456 "Reaxys Registry Number" xref: Patent:US108552 "Patent" xref: CiteXplore:7494795 "PubMed citation" xref: Patent:US275057 "Patent" xref: CiteXplore:11914777 "PubMed citation" xref: Wikipedia:Melphalan "Wikipedia" xref: DrugBank:DB01042 "DrugBank" xref: CiteXplore:8552138 "PubMed citation" xref: ChemIDplus:148-82-3 "CAS Registry Number" xref: Patent:US3032585 "Patent" xref: CiteXplore:8951232 "PubMed citation" is_a: CHEBI:25985 is_a: CHEBI:36683 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:22333 is_a: CHEBI:37598 relationship: has_role CHEBI:35705 [Term] id: CHEBI:25814 name: p-N,N-bis(2-chloroethyl)amino-D-phenylalanine relationship: has_role CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:25985 [Term] id: CHEBI:47056 name: N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl\}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine is_a: CHEBI:25985 is_a: CHEBI:38830 is_a: CHEBI:26961 [Term] id: CHEBI:26051 name: phosphoamino acid synonym: "phosphoamino acids" RELATED [ChEBI:] is_a: CHEBI:25359 [Term] id: CHEBI:21968 name: O-phosphoamino acid synonym: "O-phosphoamino acids" RELATED [ChEBI:] is_a: CHEBI:26051 is_a: CHEBI:37734 is_a: CHEBI:25703 [Term] id: CHEBI:37525 name: O-phospho-L-threonine alt_id: CHEBI:21967 alt_id: CHEBI:45955 alt_id: CHEBI:31757 def: "A threonine derivative phosphorylated at the side-chain hydroxy function." [] synonym: "Threoninium dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "Phosphothreonine" RELATED [ChemIDplus:] synonym: "O-phospho-L-threonine" EXACT [ChEBI:] synonym: "threonine phosphate ester" RELATED [ChEBI:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "O3-phosphothreonine" RELATED [ChEBI:] synonym: "O-phosphono-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphono-L-threonine" RELATED [PDBeChem:] synonym: "L-Threonine O-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Threonine phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H10NO6P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15745821 "PubMed citation" xref: Beilstein:1727078 "Beilstein Registry Number" xref: CiteXplore:15022197 "PubMed citation" xref: Reaxys:1727078 "Reaxys Registry Number" xref: CiteXplore:7541792 "PubMed citation" xref: CiteXplore:11782793 "PubMed citation" xref: CiteXplore:8756262 "PubMed citation" xref: CiteXplore:16534760 "PubMed citation" xref: CiteXplore:16445015 "PubMed citation" xref: CiteXplore:21440422 "PubMed citation" xref: CiteXplore:16289358 "PubMed citation" xref: CiteXplore:17087151 "PubMed citation" xref: ChemIDplus:1114-81-4 "CAS Registry Number" xref: PDBeChem:TPO "PDBeChem" xref: KEGG COMPOUND:C12147 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58675 is_a: CHEBI:21968 is_a: CHEBI:26987 [Term] id: CHEBI:18209 name: CoM-S-S-CoB alt_id: CHEBI:14012 alt_id: CHEBI:13299 alt_id: CHEBI:45485 alt_id: CHEBI:12619 alt_id: CHEBI:3809 alt_id: CHEBI:23353 def: "A S-substituted coenzyme M that has formula C13H24NO10PS3." [] synonym: "O-phosphono-N-{7-[(2-sulfoethyl)disulfanyl]heptanoyl}-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE" RELATED [PDBeChem:] synonym: "Coenzyme M-HTP heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "CoM-S-S-CoB" EXACT [KEGG COMPOUND:] synonym: "Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine" RELATED [KEGG COMPOUND:] synonym: "C13H24NO10PS3" RELATED FORMULA [PDBeChem:] synonym: "C13H26NO10PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBGQLHXSMIBYLN-PWSUYJOCSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000133 "COMe" xref: PDBeChem:SHT "PDBeChem" xref: KEGG COMPOUND:C04832 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:37525 relationship: is_conjugate_acid_of CHEBI:58411 is_a: CHEBI:23356 [Term] id: CHEBI:37712 name: O-phosphoserine alt_id: CHEBI:13037 alt_id: CHEBI:26084 def: "A O-phosphoamino acid that has formula C3H8NO6P." [] synonym: "O-phosphonoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "DL-serine dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "phosphoserine" RELATED [ChemIDplus:] synonym: "DL-serine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "C3H8NO6P" RELATED FORMULA [ChEBI:] synonym: "NC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17885-08-4 "CAS Registry Number" xref: Beilstein:1726828 "Beilstein Registry Number" xref: ChEMBL:402337 "ChEMBL COMPOUND" is_a: CHEBI:26649 is_a: CHEBI:21968 [Term] id: CHEBI:15811 name: O-phospho-L-serine alt_id: CHEBI:7692 alt_id: CHEBI:12718 alt_id: CHEBI:21966 def: "The L-enantiomer of O-phosphoserine." [] synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphoserine" RELATED [ChemIDplus:] synonym: "phosphoserine" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "dexfosfoserine" RELATED INN [ChemIDplus:] synonym: "(+)-L-serine dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "L-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "O-Phospho-L-serine" EXACT [KEGG COMPOUND:] synonym: "3-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726826 "Beilstein Registry Number" xref: CiteXplore:16665799 "PubMed citation" xref: CiteXplore:1368590 "PubMed citation" xref: ChEMBL:144406 "ChEMBL COMPOUND" xref: CiteXplore:3924662 "PubMed citation" xref: CiteXplore:2190623 "PubMed citation" xref: Gmelin:675662 "Gmelin Registry Number" xref: KEGG COMPOUND:C01005 "KEGG COMPOUND" xref: KEGG COMPOUND:407-41-0 "CAS Registry Number" xref: ChemIDplus:407-41-0 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:37713 relationship: is_conjugate_acid_of CHEBI:57524 relationship: has_role CHEBI:62089 is_a: CHEBI:37712 [Term] id: CHEBI:37713 name: O-phospho-D-serine alt_id: CHEBI:4218 alt_id: CHEBI:21964 def: "The D-enantiomer of O-phosphoserine." [] synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "D-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:942128 "ChEMBL COMPOUND" xref: Beilstein:1726827 "Beilstein Registry Number" xref: KEGG COMPOUND:C02532 "KEGG COMPOUND" xref: Gmelin:1876423 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:15811 relationship: is_conjugate_acid_of CHEBI:58680 is_a: CHEBI:37712 [Term] id: CHEBI:18336 name: 4-(phosphonooxy)-L-threonine alt_id: CHEBI:21963 alt_id: CHEBI:7690 alt_id: CHEBI:11945 def: "A O-phosphoamino acid that has formula C4H10NO7P." [] synonym: "4-(phosphonooxy)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phospho-4-hydroxy-L-threonine" RELATED [ChEBI:] synonym: "4-(phosphonooxy)-L-threonine" EXACT [ChEBI:] synonym: "4-(Phosphonooxy)-L-threonine" EXACT [KEGG COMPOUND:] synonym: "O-Phospho-4-hydroxy-L-threonine" RELATED [KEGG COMPOUND:] synonym: "4-(Phosphonooxy)-threonine" RELATED [KEGG COMPOUND:] synonym: "C4H10NO7P" RELATED FORMULA [ChEBI:] synonym: "C4H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06055 "KEGG COMPOUND" is_a: CHEBI:21968 relationship: is_conjugate_acid_of CHEBI:58452 is_a: CHEBI:26987 [Term] id: CHEBI:16752 name: erythro-5-phosphonooxy-L-lysine alt_id: CHEBI:12163 alt_id: CHEBI:2122 alt_id: CHEBI:20627 def: "The 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry." [] synonym: "(5R)-5-phosphonooxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2,6-diamino-5-(phosphonooxy)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phosphonooxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C6H15N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLPXLNNUXMDSPG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03366 "KEGG COMPOUND" is_a: CHEBI:21968 relationship: is_conjugate_acid_of CHEBI:57882 is_a: CHEBI:25095 [Term] id: CHEBI:21977 name: O-(N-acetylglucosamine-1-phosphoryl)-L-serine def: "An N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine." [] synonym: "2-(acetylamino)-1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O(3)-L-serine 2-(acetylamino)-2-deoxy-D-glucopyranose 1-phosphodiester" RELATED [ChEBI:] synonym: "O(3)-(N-acetylglucosamine-1-phosphoryl)-L-serine" RELATED [ChEBI:] synonym: "C11H21N2O11P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEYDPVTWAXBSRT-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26649 is_a: CHEBI:21635 is_a: CHEBI:21968 [Term] id: CHEBI:21929 name: O-(sn-glycero-1-phosphoryl)-L-serine is_a: CHEBI:26649 is_a: CHEBI:37528 is_a: CHEBI:21968 [Term] id: CHEBI:64679 name: O-(alpha-D-mannose-1-phosphoryl)-L-serine def: "A mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine." [] synonym: "1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O(3)-L-serine alpha-D-mannopyranose 1-phosphodiester" RELATED [ChEBI:] synonym: "O(3)-(D-mannose-1-phosphoryl)-L-serine" RELATED [ChEBI:] synonym: "O-(alpha-D-mannosyl-1-phosphoryl)-L-serine" RELATED [ChEBI:] synonym: "C9H18NO11P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO11P/c10-3(8(15)16)2-19-22(17,18)21-9-7(14)6(13)5(12)4(1-11)20-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)(H,17,18)/t3-,4+,5+,6-,7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBRVTASGISCGJ-RHNOWPELSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21968 is_a: CHEBI:26649 is_a: CHEBI:21060 [Term] id: CHEBI:36951 name: aminoacyl phosphate synonym: "aminoacyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26051 is_a: CHEBI:25703 [Term] id: CHEBI:21314 name: glutamyl phosphate synonym: "glutamyl phosphates" RELATED [ChEBI:] is_a: CHEBI:36951 [Term] id: CHEBI:50163 name: alpha-glutamyl phosphate def: "A glutamyl phosphate that has formula C5H10NO7P." [] synonym: "4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21314 [Term] id: CHEBI:28296 name: L-alpha-glutamyl phosphate alt_id: CHEBI:12335 alt_id: CHEBI:21310 alt_id: CHEBI:6229 def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "L-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "L-Glutamyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05765 "KEGG COMPOUND" is_a: CHEBI:50163 relationship: is_enantiomer_of CHEBI:28459 relationship: is_conjugate_acid_of CHEBI:58560 [Term] id: CHEBI:28459 name: D-alpha-glutamyl phosphate alt_id: CHEBI:22397 alt_id: CHEBI:10254 def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "D-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "alpha-D-Glutamyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03734 "KEGG COMPOUND" is_a: CHEBI:50163 relationship: is_enantiomer_of CHEBI:28296 [Term] id: CHEBI:50164 name: gamma-glutamyl phosphate def: "A glutamyl phosphate that has formula C5H10NO7P." [] synonym: "5-oxo-5-(phosphonooxy)norvaline" RELATED [IUPAC:] synonym: "gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21314 [Term] id: CHEBI:17798 name: L-gamma-glutamyl phosphate alt_id: CHEBI:6230 alt_id: CHEBI:21312 alt_id: CHEBI:13113 alt_id: CHEBI:13108 def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "L-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "L-glutam-5-yl phosphate" RELATED [IUPAC:] synonym: "L-Glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03287 "KEGG COMPOUND" is_a: CHEBI:50164 relationship: is_enantiomer_of CHEBI:50166 relationship: is_conjugate_acid_of CHEBI:58274 [Term] id: CHEBI:50166 name: D-gamma-glutamyl phosphate alt_id: CHEBI:50165 alt_id: CHEBI:45317 def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "D-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-D-norvaline" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "GAMMA-GLUTAMYL PHOSPHATE" RELATED [PDBeChem:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RGP "PDBeChem" relationship: is_enantiomer_of CHEBI:17798 is_a: CHEBI:50164 [Term] id: CHEBI:15338 name: alanyl poly(glycerol phosphate)s alt_id: CHEBI:2541 alt_id: CHEBI:13750 alt_id: CHEBI:22282 def: "A poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit." [] synonym: "Alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:] synonym: "alanyl-poly(glycerolphosphate)" RELATED [UniProt:] synonym: "H2O(C6H12NO6P)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPCGABBYVSDYMQ-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03999 "KEGG COMPOUND" is_a: CHEBI:15943 is_a: CHEBI:36951 relationship: is_conjugate_acid_of CHEBI:60100 [Term] id: CHEBI:15798 name: D-alanyl-L-alanyl poly(glycerol phosphate) alt_id: CHEBI:12901 alt_id: CHEBI:4089 alt_id: CHEBI:20895 def: "A poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit." [] synonym: "D-Alanyl-alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:] synonym: "H2O(C9H17N2O7P)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLRFGHAQSWKGO-QYNIQEEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04457 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57517 is_a: CHEBI:15338 [Term] id: CHEBI:26273 name: proline derivative def: "A modified proline having either D- or L-configuration." [] synonym: "proline derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 is_a: CHEBI:38260 [Term] id: CHEBI:28004 name: linatine alt_id: CHEBI:25044 alt_id: CHEBI:6471 def: "A pyrrolidinemonocarboxylic acid that has formula C10H17N3O5." [] synonym: "N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine" RELATED [ChemIDplus:] synonym: "N(5)-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Linatine" EXACT [KEGG COMPOUND:] synonym: "N-(gamma-L-Glutamyl)amino-D-proline" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWWHDNLMGLRNRN-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10139-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C05939 "KEGG COMPOUND" xref: KEGG COMPOUND:10139-06-7 "CAS Registry Number" is_a: CHEBI:46701 is_a: CHEBI:35363 is_a: CHEBI:26273 [Term] id: CHEBI:41016 name: 3-methyl-5-sulfopyrrolidine-2-carboxylic acid is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46782 [Term] id: CHEBI:41065 name: 5-(hydroxymethylamino)-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:46486 name: (3R,5R)-5-amino-3-methyl-D-proline def: "An aminopyrrolidine that has formula C6H12N2O2." [] synonym: "(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3R,5R)-5-amino-3-methyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C6H12N2O2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1C[C@H](N)N[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZELPFFKOULVLMW-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:X7O "PDBeChem" is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:41989 name: \{(2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dienyl]pyrrolidin-3-yl\}acetic acid is_a: CHEBI:27093 is_a: CHEBI:46701 is_a: CHEBI:26273 [Term] id: CHEBI:45757 name: (5S)-5-(carboxymethyl)-L-proline def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO4." [] synonym: "(2S,5S)-5-CARBOXYMETHYLPROLINE" RELATED [PDBeChem:] synonym: "C7H11NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIZWYFXJOOUDNV-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SSC "PDBeChem" is_a: CHEBI:46701 is_a: CHEBI:26273 is_a: CHEBI:35692 [Term] id: CHEBI:31746 name: kainic acid def: "A pyrrolidinemonocarboxylic acid that has formula C10H15NO4." [] synonym: "kainic acid" RELATED INN [ChemIDplus:] synonym: "Digensaeure" RELATED [ChEBI:] synonym: "alpha-Kainic acid" RELATED [KEGG COMPOUND:] synonym: "Kainic acid" EXACT [KEGG COMPOUND:] synonym: "acido kainico" RELATED INN [ChemIDplus:] synonym: "acidum kainicum" RELATED INN [ChemIDplus:] synonym: "Digenin" RELATED [ChemIDplus:] synonym: "digenic acid" RELATED [ChemIDplus:] synonym: "Helminal" RELATED [ChemIDplus:] synonym: "L-alpha-kainic acid" RELATED [ChemIDplus:] synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "acide kainique" RELATED INN [ChemIDplus:] synonym: "Kainsaeure" RELATED [ChEBI:] synonym: "C10H15NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSMHEGGTFMBBZ-OOZYFLPDSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2902492 "Patent" xref: ChEMBL:111671 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12819 "KEGG COMPOUND" xref: Patent:US2954384 "Patent" xref: ChemIDplus:487-79-6 "CAS Registry Number" xref: KEGG COMPOUND:487-79-6 "CAS Registry Number" xref: Patent:GB795750 "Patent" xref: Beilstein:86660 "Beilstein Registry Number" is_a: CHEBI:35692 is_a: CHEBI:26273 is_a: CHEBI:46701 relationship: has_role CHEBI:35444 relationship: has_role CHEBI:50103 [Term] id: CHEBI:43562 name: dihydrokainic acid def: "A dicarboxylic acid that has formula C19H17NO4." [] synonym: "(2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17NO4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQPDCKOQOOQUSC-OOZYFLPDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52497-36-6 "CAS Registry Number" xref: ChEMBL:122565 "ChEMBL COMPOUND" xref: PDBeChem:KAI "PDBeChem" xref: Beilstein:84942 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:31746 [Term] id: CHEBI:5163 name: fosinopril alt_id: CHEBI:159901 alt_id: CHEBI:288733 def: "A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." [] synonym: "(2S,4S)-4-cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "Fosinopril" EXACT [KEGG COMPOUND:] synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "fosinopril" RELATED INN [ChemIDplus:] synonym: "(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid" RELATED [DrugBank:] synonym: "(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEMBL:] synonym: "C30H46NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:98048-97-6 "CAS Registry Number" xref: DrugBank:DB00492 "DrugBank" xref: Beilstein:8176492 "Beilstein Registry Number" xref: KEGG DRUG:D07992 "KEGG DRUG" xref: KEGG COMPOUND:C07016 "KEGG COMPOUND" xref: Patent:US4337201 "Patent" xref: ChemIDplus:98048-97-6 "CAS Registry Number" is_a: CHEBI:26043 is_a: CHEBI:26273 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:50266 relationship: has_functional_parent CHEBI:116962 relationship: has_role CHEBI:35674 relationship: is_conjugate_acid_of CHEBI:59125 [Term] id: CHEBI:116962 name: fosinoprilat synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOIWWYDXDVSWAZ-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26273 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35457 is_a: CHEBI:26044 [Term] id: CHEBI:26629 name: selenoamino acid is_a: CHEBI:25359 is_a: CHEBI:25712 [Term] id: CHEBI:26632 name: selenocysteines is_a: CHEBI:26629 [Term] id: CHEBI:27790 name: Se-Propenylselenocysteine se-oxide alt_id: CHEBI:9070 alt_id: CHEBI:22079 is_a: CHEBI:26632 [Term] id: CHEBI:28454 name: Selenocysteine selenate alt_id: CHEBI:26631 alt_id: CHEBI:9094 is_a: CHEBI:26632 [Term] id: CHEBI:27461 name: Selenohomocystine alt_id: CHEBI:9097 alt_id: CHEBI:26637 is_a: CHEBI:26629 [Term] id: CHEBI:26649 name: serine derivative def: "A modified serine having either D- or L-configuration." [] synonym: "serine derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 [Term] id: CHEBI:28187 name: 2-Hydroxymethylserine alt_id: CHEBI:1166 alt_id: CHEBI:19651 is_a: CHEBI:26649 [Term] id: CHEBI:28634 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine alt_id: CHEBI:1218 alt_id: CHEBI:19423 is_a: CHEBI:26649 [Term] id: CHEBI:28612 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide alt_id: CHEBI:19424 alt_id: CHEBI:1219 is_a: CHEBI:26649 [Term] id: CHEBI:23503 name: cycloserines is_a: CHEBI:26649 relationship: has_role CHEBI:22476 [Term] id: CHEBI:27792 name: DL-Cycloserine alt_id: CHEBI:21122 alt_id: CHEBI:4288 is_a: CHEBI:23503 [Term] id: CHEBI:16981 name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine alt_id: CHEBI:20967 alt_id: CHEBI:4146 alt_id: CHEBI:12944 def: "A derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen." [] synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" RELATED [KEGG COMPOUND:] synonym: "C17H30N2O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDMCWZFLLGVIID-SXPRBRBTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04776 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57974 is_a: CHEBI:26649 [Term] id: CHEBI:15829 name: L-serine O-sulfate alt_id: CHEBI:6302 alt_id: CHEBI:21388 alt_id: CHEBI:13168 def: "The O-sulfo derivative of L-serine." [] synonym: "Serine O-sulfate" RELATED [ChemIDplus:] synonym: "L-serine O-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O-sulfonato-L-serine" RELATED [IUPAC:] synonym: "L-Serine O-sulfate" EXACT [KEGG COMPOUND:] synonym: "C3H7NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFZGUGJDVUUGLK-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:626-69-7 "CAS Registry Number" xref: ChEMBL:139899 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02703 "KEGG COMPOUND" is_a: CHEBI:37862 relationship: is_conjugate_acid_of CHEBI:57531 is_a: CHEBI:26649 [Term] id: CHEBI:21390 name: L-serine thiazolecarboxylic acid is_a: CHEBI:26649 is_a: CHEBI:48652 [Term] id: CHEBI:16795 name: L-threo-3-phenylserine alt_id: CHEBI:13067 alt_id: CHEBI:21401 alt_id: CHEBI:6336 def: "A 3-phenyl derivative of serine having L-threo-stereochemistry." [] synonym: "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-beta-phenylserine" RELATED [ChEBI:] synonym: "(betaS)-beta-hydroxy-L-phenylalanine" RELATED [JCBN:] synonym: "L-threo-3-Phenylserine" EXACT [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHVGNTVUSQUXPS-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03290 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57901 is_a: CHEBI:26649 [Term] id: CHEBI:17455 name: N-(2,3-dihydroxybenzoyl)-L-serine alt_id: CHEBI:7084 alt_id: CHEBI:21467 alt_id: CHEBI:12428 def: "A serine derivative that has formula C10H11NO6." [] synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,3-Dihydroxybenzoyl)-L-serine" EXACT [KEGG COMPOUND:] synonym: "2,3-Dihydroxy-N-benzoyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "C10H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04204 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58154 is_a: CHEBI:26649 [Term] id: CHEBI:21788 name: N-seryl-glycosylsphingolipidinositolethanolamine is_a: CHEBI:26649 [Term] id: CHEBI:21924 name: O-(ADP-ribosyl)-L-serine is_a: CHEBI:26649 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:21925 name: O-(phospho-5'-DNA)-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:21927 name: O-(phospho-5'-RNA)-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:15970 name: O-carbamoyl-L-serine alt_id: CHEBI:21950 alt_id: CHEBI:12689 alt_id: CHEBI:7677 def: "The O-carbamoyl derivative of L-serine." [] synonym: "O-carbamoyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(carbamoyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Carbamoyl-L-serine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFVWSDZEBSNKM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03015 "KEGG COMPOUND" xref: KEGG COMPOUND:2105-23-9 "CAS Registry Number" relationship: is_tautomer_of CHEBI:57594 is_a: CHEBI:26649 [Term] id: CHEBI:21979 name: O(3)-(phosphoribosyl dephospho-CoA)-L-serine is_a: CHEBI:26649 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:21980 name: O3-D-glucuronyl-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:21981 name: O3-octanoyl-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:17711 name: nocardicin A alt_id: CHEBI:25570 alt_id: CHEBI:7604 alt_id: CHEBI:14662 def: "A nocardicin that has formula C23H24N4O9." [] synonym: "O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nocardicin A" EXACT [KEGG COMPOUND:] synonym: "C23H24N4O9" RELATED FORMULA [ChEBI:] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-UPSUJEDGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:39391-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01941 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:26649 relationship: is_conjugate_acid_of CHEBI:58244 is_a: CHEBI:25572 [Term] id: CHEBI:16483 name: isonocardicin A alt_id: CHEBI:14470 alt_id: CHEBI:6033 alt_id: CHEBI:24904 def: "A nocardicin that has formula C23H24N4O9." [] synonym: "O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "Isonocardicin A" EXACT [KEGG COMPOUND:] synonym: "C23H24N4O9" RELATED FORMULA [ChEBI:] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-SWEPBHGFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00927 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:26649 relationship: is_conjugate_acid_of CHEBI:57788 is_a: CHEBI:25572 [Term] id: CHEBI:21393 name: L-seryl-5-imidazolinone glycine relationship: has_role CHEBI:23240 is_a: CHEBI:26649 [Term] id: CHEBI:61645 name: L-seryl-AMP def: "A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine." [] synonym: "5'-O-[(L-seryloxy)(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(L-seryl)adenylate" RELATED [ChEBI:] synonym: "5'-O-[{[(2S)-2-amino-3-hydroxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine" RELATED [IUPAC:] synonym: "L-seryl-amp" EXACT [ChemIDplus:] synonym: "5'-adenylic acid L-serine anhydride" RELATED [ChEBI:] synonym: "L-seryl-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "C13H19N6O9P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVSYURUCZPPUQD-MACXSXHHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52435-67-3 "CAS Registry Number" xref: Reaxys:68350 "Reaxys Registry Number" xref: KEGG COMPOUND:C05820 "KEGG COMPOUND" is_a: CHEBI:26649 is_a: CHEBI:37021 relationship: is_conjugate_acid_of CHEBI:61231 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:62013 name: glycerol 1-phosphoserine def: "A serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function." [] synonym: "O-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "glycero-1-phosphoserine" RELATED [ChEBI:] synonym: "Glycerophosphoserine" RELATED [ChemIDplus:] synonym: "L-Serine 2,3-dihydroxypropyl hydrogen phosphate" RELATED [ChemIDplus:] synonym: "L-serine 1-phosphoglycerol" RELATED [ChEBI:] synonym: "1-glycerophosphoserine" RELATED [ChEBI:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZWYGMENQVNFU-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2030 "MetaCyc" xref: ChemIDplus:26289-09-8 "CAS Registry Number" is_a: CHEBI:55491 is_a: CHEBI:26649 relationship: is_conjugate_acid_of CHEBI:61931 [Term] id: CHEBI:64945 name: sn-glycero-3-phosphoserine def: "A glycerol 1-phosphoserine in which the glycero portion has R-configuration." [] synonym: "sn-glyceryl-3-phosphoserine" RELATED [ChEBI:] synonym: "sn-glycerol 3-phosphoserine" RELATED [ChEBI:] synonym: "O-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZWYGMENQVNFU-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1714603 "Reaxys Registry Number" is_a: CHEBI:62013 relationship: is_conjugate_acid_of CHEBI:64765 [Term] id: CHEBI:62464 name: O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine def: "A serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen." [] synonym: "beta-D-galactosyl-3-(N-acetyl-alpha-D-galactosaminyl)-L-serine" RELATED [ChEBI:] synonym: "(2S)-3-{[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-alpha-D-GalpNAc-O-Ser" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl)-L-serine" RELATED [ChEBI:] synonym: "(2S)-3-{[2-(acetylamino)-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "O-[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]-L-serine" RELATED [ChEBI:] synonym: "beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser" RELATED [ChEBI:] synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDMCWZFLLGVIID-ULCOMTOUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3621238 "PubMed citation" xref: KEGG GLYCAN:G12692 "KEGG GLYCAN" xref: Reaxys:4772580 "Reaxys Registry Number" is_a: CHEBI:26649 relationship: is_tautomer_of CHEBI:62465 [Term] id: CHEBI:26987 name: threonine derivative is_a: CHEBI:25359 [Term] id: CHEBI:28890 name: coenzyme B alt_id: CHEBI:21474 alt_id: CHEBI:46031 alt_id: CHEBI:23350 alt_id: CHEBI:14009 alt_id: CHEBI:12534 alt_id: CHEBI:12434 alt_id: CHEBI:7093 def: "A threonine derivative that has formula C11H22NO7PS." [] synonym: "N-(7-sulfanylheptanoyl)-3-phospho-L-threonine" RELATED [IUBMB:] synonym: "7-mercaptoheptanoylthreonine phosphate" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid" RELATED [ChEBI:] synonym: "(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid" RELATED [IUPAC:] synonym: "N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine" RELATED [IUBMB:] synonym: "7-thioheptanoyl-threonine O-phosphate" RELATED [ChemIDplus:] synonym: "N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "MHTP" RELATED [ChemIDplus:] synonym: "7-mercaptoheptanoyl-O-phospho-L-threonine" RELATED [ChemIDplus:] synonym: "CoB" RELATED [UniProt:] synonym: "N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate" RELATED [KEGG COMPOUND:] synonym: "Coenzyme B" EXACT [KEGG COMPOUND:] synonym: "N-(7-Mercaptoheptanoyl)threonine O3-phosphate" RELATED [KEGG COMPOUND:] synonym: "HTP" RELATED [KEGG COMPOUND:] synonym: "C11H22NO7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJSVEVEEGOEBZ-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104302-77-4 "CAS Registry Number" xref: PDBeChem:TP7 "PDBeChem" xref: KEGG COMPOUND:C04628 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58596 is_a: CHEBI:26987 relationship: has_role CHEBI:23354 [Term] id: CHEBI:21928 name: O-(5'-adenylyl)-L-threonine is_a: CHEBI:26987 is_a: CHEBI:48116 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:45796 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]carbamoyl\}threonine is_a: CHEBI:48116 is_a: CHEBI:26987 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:40643 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl\}threonine relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:26987 is_a: CHEBI:48116 [Term] id: CHEBI:59415 name: L-Thr-6-alpha-D-GalpA-3-OAc-(1->3)-beta-D-Gal-NAc def: "An important, threonine-containing epitope of the Proteus penneri O-specific polysaccharide." [] synonym: "3-O-acetyl-6-deoxy-6-threonino-alpha-D-galactopyranuronosyl-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Thr-6-alpha-D-GalA-3-OAc-(1->3)-beta-D-Gal-NAc" RELATED [ChEBI:] synonym: "C20H32N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPMQJSYGGULWOU-MDGYNGSPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7541754 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:26987 relationship: has_role CHEBI:53000 [Term] id: CHEBI:36989 name: N-(adenosin-N(6)-ylcarbonyl)threonine def: "N-(adenosin-N(6)-ylcarbonyl)threonine and derivatives thereof." [] is_a: CHEBI:22260 is_a: CHEBI:26987 [Term] id: CHEBI:21458 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)-N-methylcarbamoyl]threonine is_a: CHEBI:36989 [Term] id: CHEBI:64851 name: L-threonyl-AMP def: "A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine." [] synonym: "5'-adenylic acid L-threonine anhydride" RELATED [ChEBI:] synonym: "5'-O-[{[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy}(hydroxy)phosphoryl]adenosine" RELATED [IUPAC:] synonym: "threonyl adenylate" RELATED [ChEBI:] synonym: "5'-O-[(L-threonyloxy)(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl adenylate" RELATED [ChEBI:] synonym: "C14H21N6O9P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYBNSQASHCKPHX-DWVDDHQFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5871819 "PubMed citation" xref: Reaxys:68657 "Reaxys Registry Number" xref: CiteXplore:182209 "PubMed citation" xref: MetaCyc:CPD-9994 "MetaCyc" xref: CiteXplore:4301684 "PubMed citation" is_a: CHEBI:26987 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:37021 relationship: is_conjugate_acid_of CHEBI:64847 [Term] id: CHEBI:27164 name: tryptophan derivative def: "A modified tryptophan having either D- or L-configuration." [] synonym: "tryptophan derivatives" RELATED [ChEBI:] synonym: "tryptophan derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 [Term] id: CHEBI:19232 name: 2'-alpha-mannosyl-L-tryptophan is_a: CHEBI:27164 [Term] id: CHEBI:17619 name: 4-(3-methylbut-2-enyl)-L-tryptophan alt_id: CHEBI:11933 alt_id: CHEBI:20288 alt_id: CHEBI:1766 def: "A tryptophan derivative that has formula C16H20N2O2." [] synonym: "4-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-methylbut-2-enyl)-L-tryptophan" EXACT [ChEBI:] synonym: "4-(3-Methylbut-2-enyl)-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "C16H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSPRSJAOSKAAT-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04290 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58209 is_a: CHEBI:27164 [Term] id: CHEBI:28473 name: Dimethylallyltryptophan alt_id: CHEBI:4617 alt_id: CHEBI:23804 is_a: CHEBI:27164 [Term] id: CHEBI:21823 name: N2-succinyl-L-tryptophan is_a: CHEBI:27164 [Term] id: CHEBI:21926 name: O-(phospho-5'-DNA)-L-threonine is_a: CHEBI:27164 [Term] id: CHEBI:35304 name: (2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan def: "A tryptophan derivative that has formula C21H28N2O2." [] synonym: "3'-geranyl-2',N2-cyclotryptophan" RELATED [UniProt:] synonym: "3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [RESID:] synonym: "(2S,3aR,8aS)-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b15-11+/t18-,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTZDVPVGDDBTM-SQSKXRONSA-N" RELATED InChIKey [ChEBI:] xref: RESID:AA0408 "RESID" is_a: CHEBI:27164 [Term] id: CHEBI:47994 name: L-tryptophan derivative synonym: "L-tryptophan derivative" EXACT [ChEBI:] is_a: CHEBI:27164 [Term] id: CHEBI:47995 name: hydroxy-L-tryptophan is_a: CHEBI:47994 [Term] id: CHEBI:47992 name: N-hydroxy-L-tryptophan def: "A hydroxy-L-tryptophan that has formula C11H12N2O3." [] synonym: "N-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNBGTYVVHKDDFM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47995 relationship: is_conjugate_acid_of CHEBI:58728 [Term] id: CHEBI:47996 name: dihydroxy-L-tryptophan is_a: CHEBI:47994 [Term] id: CHEBI:42165 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}-L-tryptophan is_a: CHEBI:47994 is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:47997 name: D-tryptophan derivative synonym: "D-tryptophan derivative" EXACT [ChEBI:] is_a: CHEBI:27164 [Term] id: CHEBI:15874 name: N(2)-malonyl-D-tryptophan alt_id: CHEBI:12636 alt_id: CHEBI:7371 alt_id: CHEBI:21817 def: "A D-tryptophan derivative that has formula C14H14N2O5." [] synonym: "(2R)-2-[(carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carboxyacetyl)-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Malonyl-D-tryptophan" RELATED [KEGG COMPOUND:] synonym: "C14H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVEAWSPZRGBTSS-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03414 "KEGG COMPOUND" is_a: CHEBI:47997 relationship: is_conjugate_acid_of CHEBI:57549 [Term] id: CHEBI:52524 name: 5-methyltryptophan def: "A tryptophan derivative that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:665256 "ChEMBL COMPOUND" is_a: CHEBI:27164 [Term] id: CHEBI:52446 name: 5-methyl-DL-tryptophan synonym: "5-methyltryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "dl-5-methyltryptophan" RELATED [ChemIDplus:] synonym: "5-MT" RELATED [SUBMITTER:] synonym: "(+-)-5-methyltryptophan" RELATED [ChEBI:] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] xref: Beilstein:20225 "Beilstein Registry Number" xref: ChemIDplus:951-55-3 "CAS Registry Number" is_a: CHEBI:52524 relationship: has_part CHEBI:52527 relationship: has_part CHEBI:52525 [Term] id: CHEBI:52525 name: 5-methyl-D-tryptophan def: "A 5-methyltryptophan that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(C[C@@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52524 relationship: is_enantiomer_of CHEBI:52527 [Term] id: CHEBI:52527 name: 5-methyl-L-tryptophan def: "A 5-methyltryptophan that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5953857 "Beilstein Registry Number" is_a: CHEBI:52524 relationship: is_enantiomer_of CHEBI:52525 [Term] id: CHEBI:52950 name: (2S,3R)-3-farnesyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan def: "A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position." [] synonym: "3'-farnesyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [SUBMITTER:] synonym: "(2S,3aR,8aS)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-farnesyl-2',N2-cyclotryptophan" RELATED [SUBMITTER:] synonym: "C26H36N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36N2O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-17-23(24(29)30)28-25(26)27-22-14-6-5-13-21(22)26/h5-6,9,11,13-15,23,25,27-28H,7-8,10,12,16-17H2,1-4H3,(H,29,30)/b19-11+,20-15+/t23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDIMKTSDCHCEQN-HIXCIXFFSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:AA0500 "RESID" xref: Beilstein:11370019 "Beilstein Registry Number" is_a: CHEBI:27164 [Term] id: CHEBI:55354 name: 7-chlorotryptophan def: "A tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-DL-tryptophan" RELATED [ChemIDplus:] synonym: "7-chlorotryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:17409 "Beilstein Registry Number" xref: ChemIDplus:153-97-9 "CAS Registry Number" is_a: CHEBI:27164 [Term] id: CHEBI:27267 name: valine derivative is_a: CHEBI:25359 [Term] id: CHEBI:18490 name: (-)-jasmonyl-(S)-valine is_a: CHEBI:27267 is_a: CHEBI:24936 [Term] id: CHEBI:28496 name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine alt_id: CHEBI:10536 alt_id: CHEBI:40570 alt_id: CHEBI:23603 alt_id: CHEBI:12540 alt_id: CHEBI:12538 def: "A tripeptoid arising from cleavage of both rings of a penicillin derivative." [] synonym: "(alpha-Aminoadipyl)-cys-val" RELATED [ChemIDplus:] synonym: "5-(2-Aminoad)-cys-val" RELATED [ChemIDplus:] synonym: "L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE" RELATED [ChEBI:] synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "AADCV" RELATED [ChemIDplus:] synonym: "delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "ACV" RELATED [KEGG COMPOUND:] synonym: "N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "delta(L-2-aminoadipyl)-L-cysteinyl-D-valine" RELATED [ChEBI:] synonym: "C14H25N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21566-74-5 "CAS Registry Number" xref: ChEMBL:212879 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05556 "KEGG COMPOUND" xref: PDBeChem:ACV "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58572 is_a: CHEBI:27267 [Term] id: CHEBI:21785 name: N-pyruvic acid 2-iminyl-L-valine is_a: CHEBI:27267 [Term] id: CHEBI:42367 name: ethyl (2E,4S)-4-[((2R)-2-\{[N-(tert-butoxycarbonyl)-L-valyl]amino\}-2-phenylethanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is_a: CHEBI:38275 is_a: CHEBI:27267 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:35939 [Term] id: CHEBI:43833 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-valine is_a: CHEBI:27267 is_a: CHEBI:38670 [Term] id: CHEBI:45409 name: ritonavir is_a: CHEBI:38418 is_a: CHEBI:27267 [Term] id: CHEBI:60824 name: 1-(L-norvalin-5-yl)pyrraline def: "A pyrrole formed via Maillard reaction of L-ornithine with glucose." [] synonym: "epsilon-L-ornithyl pyrraline" RELATED [ChEBI:] synonym: "5-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-L-norlysyl pyrraline" RELATED [ChEBI:] synonym: "C11H16N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O4/c12-10(11(16)17)2-1-5-13-8(6-14)3-4-9(13)7-15/h3-4,6,10,15H,1-2,5,7,12H2,(H,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTUGCGABRJMXQS-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1556177 "PubMed citation" is_a: CHEBI:25095 is_a: CHEBI:26455 is_a: CHEBI:27267 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:48116 name: nucleotide-amino acid alt_id: CHEBI:37745 def: "A modified amino acid that is any conjugate between a nucleotide and an amino acid." [] synonym: "nucleotide-(amino acid)s" RELATED [ChEBI:] synonym: "nucleotide-amino acids" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:25359 [Term] id: CHEBI:60869 name: (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine def: "An organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group." [] synonym: "(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine" EXACT [SUBMITTER:] synonym: "5'-O-[(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N8O9P" RELATED FORMULA [ChEBI:] synonym: "NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBRVFFLBHDTTIM-AYDCQREWSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:AA0328 "RESID" is_a: CHEBI:37773 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:48116 [Term] id: CHEBI:21868 name: N(6)-(5'-adenylyl)-L-lysine is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:48116 [Term] id: CHEBI:21869 name: N(6)-(5'-guanylyl)-L-lysine is_a: CHEBI:25095 is_a: CHEBI:48116 relationship: has_functional_parent CHEBI:17345 [Term] id: CHEBI:21988 name: O(4')-(5'-adenylyl)-L-tyrosine is_a: CHEBI:48116 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:21989 name: O(4')-(5'-uridylyl)-L-tyrosine relationship: has_functional_parent CHEBI:16695 is_a: CHEBI:48116 [Term] id: CHEBI:46668 name: amino acid ester synonym: "amino acid esters" RELATED [ChEBI:] synonym: "amino acid ester" EXACT [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:25359 [Term] id: CHEBI:8024 name: perindopril def: "An amino acid ester that has formula C19H32N2O5." [] synonym: "ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid" RELATED [IUPAC:] synonym: "C19H32N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:553579 "ChEMBL COMPOUND" xref: KEGG COMPOUND:82834-16-0 "CAS Registry Number" xref: KEGG DRUG:D03753 "KEGG DRUG" xref: Wikipedia:Perindopril "Wikipedia" xref: KEGG COMPOUND:C07706 "KEGG COMPOUND" xref: DrugBank:DB00790 "DrugBank" is_a: CHEBI:46668 relationship: has_role CHEBI:35457 [Term] id: CHEBI:6790 name: metalaxyl def: "Methyl DL-alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops." [] synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-metalaxyl" RELATED [ChemIDplus:] synonym: "methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate" RELATED [ChemIDplus:] synonym: "Metalaxyl" EXACT [KEGG COMPOUND:] synonym: "D,L-N-(2,6-dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle" RELATED [ChemIDplus:] synonym: "methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate" RELATED [NIST Chemistry WebBook:] synonym: "rac-metalaxyl" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester" RELATED [ChemIDplus:] synonym: "C15H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Metalaxyl "Wikipedia" xref: NIST Chemistry WebBook:57837-19-1 "CAS Registry Number" xref: Patent:US4151299 "Patent" xref: Patent:DE2515091 "Patent" xref: ChEMBL:275969 "ChEMBL COMPOUND" xref: CiteXplore:15620255 "PubMed citation" xref: Reaxys:2947777 "Reaxys Registry Number" xref: KEGG COMPOUND:C10947 "KEGG COMPOUND" xref: KEGG COMPOUND:57837-19-1 "CAS Registry Number" xref: ChemIDplus:57837-19-1 "CAS Registry Number" is_a: CHEBI:46668 is_a: CHEBI:33256 relationship: has_role CHEBI:60600 relationship: has_role CHEBI:33286 [Term] id: CHEBI:60607 name: metalaxyl-M def: "The more active, R-enantiomer of metalaxyl." [] synonym: "methyl (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" RELATED [ChEBI:] synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (R)-2-{[(2,6-dimethylphenyl)methoxyacetyl]amino} propionate" RELATED [ChEBI:] synonym: "mefenoxam" RELATED [ChemIDplus:] synonym: "(R)-N-(2,6-dimethylphenyl)-N-(methoxyacetylamino)propionic acid methyl ester" RELATED [ChEBI:] synonym: "(R)-metalaxyl" RELATED [ChEBI:] synonym: "methyl N-(methoxyacetyl)-N-(2,6-xylyl)-D-alaninate" RELATED [ChemIDplus:] synonym: "R-metalaxyl" RELATED [ChEBI:] synonym: "(-)-metalaxyl" RELATED [ChemIDplus:] synonym: "C15H21NO4" RELATED FORMULA [ChEBI:] synonym: "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQEIXNIJLIKNTD-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19809773 "PubMed citation" xref: CiteXplore:IND44452872 "Agricola citation" xref: CiteXplore:21174493 "PubMed citation" xref: CiteXplore:21712597 "PubMed citation" xref: ChemIDplus:70630-17-0 "CAS Registry Number" xref: CiteXplore:21322247 "PubMed citation" xref: ChEMBL:1346092 "ChEMBL COMPOUND" xref: CiteXplore:20582630 "PubMed citation" xref: CiteXplore:21315406 "PubMed citation" xref: CiteXplore:21272886 "PubMed citation" xref: Reaxys:5081553 "Reaxys Registry Number" xref: KEGG COMPOUND:C18626 "KEGG COMPOUND" xref: Patent:WO2011012493 "Patent" is_a: CHEBI:6790 relationship: has_role CHEBI:60600 relationship: has_role CHEBI:33286 [Term] id: CHEBI:64859 name: N(alpha)-acetyl-L-lysine methyl ester def: "An amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol." [] synonym: "methyl N-acetyl-6-amino-L-norleucinate" RELATED [ChEBI:] synonym: "methyl N-acetyl-L-lysinate" RELATED [ChEBI:] synonym: "alpha-Acetyllysine methyl ester" RELATED [ChemIDplus:] synonym: "methyl N(2)-acetyllysinate" RELATED [ChEBI:] synonym: "methyl N(2)-acetyl-L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Acetyl-L-lysine methyl ester" RELATED [ChemIDplus:] synonym: "C9H18N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CCCCN)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHOLXTXLQMKUGJ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1442 "MetaCyc" xref: CiteXplore:5429516 "PubMed citation" xref: Reaxys:2255115 "Reaxys Registry Number" xref: CiteXplore:19199600 "PubMed citation" xref: ChemIDplus:6072-02-2 "CAS Registry Number" is_a: CHEBI:25095 relationship: is_conjugate_base_of CHEBI:64854 is_a: CHEBI:46668 [Term] id: CHEBI:47003 name: leucine derivative def: "Any compound obtained from leucine." [] is_a: CHEBI:25359 [Term] id: CHEBI:53079 name: lysine derivative is_a: CHEBI:25359 [Term] id: CHEBI:25095 name: L-lysine derivative def: "A modified lysine having L-configuration." [] synonym: "L-lysine derivatives" RELATED [ChEBI:] is_a: CHEBI:53079 [Term] id: CHEBI:29039 name: 3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol alt_id: CHEBI:20188 alt_id: CHEBI:11878 is_a: CHEBI:17517 is_a: CHEBI:25095 [Term] id: CHEBI:20489 name: 5'-(N6-L-lysine)-L-topaquinone is_a: CHEBI:25095 is_a: CHEBI:22489 [Term] id: CHEBI:24822 name: indole-lysine conjugate synonym: "indole-lysine conjugates" RELATED [ChEBI:] is_a: CHEBI:25095 is_a: CHEBI:24828 [Term] id: CHEBI:17342 name: L-2-aminohexano-6-lactam alt_id: CHEBI:13054 alt_id: CHEBI:21352 alt_id: CHEBI:6265 alt_id: CHEBI:6160 alt_id: CHEBI:13136 alt_id: CHEBI:21202 def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." [] synonym: "L-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "(3S)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lysine 1,6-lactam" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:154154 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02837 "KEGG COMPOUND" xref: Beilstein:80946 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:29090 relationship: is_conjugate_base_of CHEBI:58113 is_a: CHEBI:25095 is_a: CHEBI:19471 [Term] id: CHEBI:21354 name: methyl L-lysinate def: "The ester formed by conjugating L-lysine with methanol." [] synonym: "Methyl lysinate" RELATED [ChemIDplus:] synonym: "L-lysine methyl ester" RELATED [ChEBI:] synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPNBUPJZFJCCIQ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:687-64-9 "CAS Registry Number" xref: Beilstein:1723127 "Beilstein Registry Number" xref: ChEMBL:791418 "ChEMBL COMPOUND" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:25095 is_a: CHEBI:35953 [Term] id: CHEBI:21355 name: L-lysine thiazolecarboxylic acid is_a: CHEBI:25095 is_a: CHEBI:48652 [Term] id: CHEBI:17213 name: D-lysopine alt_id: CHEBI:12632 alt_id: CHEBI:7367 alt_id: CHEBI:21811 def: "The N(2)-(R)-1-carboxyethyl derivative of L-lysine." [] synonym: "(R)-N(2)-(1-Carboxyethyl)-L-lysine" RELATED [ChemIDplus:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" RELATED [IUBMB:] synonym: "Lysopine" RELATED [ChemIDplus:] synonym: "D-lysopine" EXACT [IUBMB:] synonym: "N2-(D-1-Carboxyethyl)-L-lysine" RELATED [KEGG COMPOUND:] synonym: "D-Lysopine" EXACT [KEGG COMPOUND:] synonym: "C9H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZYYVZYAZCMNPG-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34522-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C04020 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58058 is_a: CHEBI:25095 [Term] id: CHEBI:21858 name: hypusine def: "An L-lysine derivative that is L-lysine bearing A (2R)-4-amino-2-hydroxybutyl substituent at position N6." [] synonym: "N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-hypusine" RELATED [ChEBI:] synonym: "C10H23N3O3" RELATED FORMULA [ChemIDplus:] synonym: "NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZUIJMCJNWUGKQ-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9748364 "PubMed citation" xref: CiteXplore:6434336 "PubMed citation" xref: CiteXplore:3114263 "PubMed citation" xref: ChemIDplus:34994-11-1 "CAS Registry Number" xref: CiteXplore:8347280 "PubMed citation" xref: CiteXplore:19379712 "PubMed citation" xref: CiteXplore:17476569 "PubMed citation" xref: CiteXplore:8820901 "PubMed citation" xref: CiteXplore:21360085 "PubMed citation" is_a: CHEBI:25095 [Term] id: CHEBI:50038 name: deoxyhypusine alt_id: CHEBI:21859 def: "An L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group." [] synonym: "N(6)-(4-Aminobutyl)lysine" RELATED [ChemIDplus:] synonym: "N(6)-(4-aminobutyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H23N3O2" RELATED FORMULA [ChemIDplus:] synonym: "NCCCCNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGPFBXMCOQNMJO-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12788913 "PubMed citation" xref: CiteXplore:9748364 "PubMed citation" xref: Reaxys:5809055 "Reaxys Registry Number" xref: CiteXplore:21360085 "PubMed citation" xref: ChemIDplus:82543-85-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:21858 is_a: CHEBI:25095 [Term] id: CHEBI:21860 name: L-pyrrolysine def: "An L-lysine derivative having a (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarboxy group at the N(6)-position." [] synonym: "N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "pyrrolysine" RELATED [ChEBI:] synonym: "N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid" RELATED [ChEBI:] synonym: "monomethylamine methyltransferase cofactor lysine adduct" RELATED [ChEBI:] synonym: "N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine" RELATED [ChEBI:] synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFOMKMMPBOQKMC-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25095 is_a: CHEBI:23763 relationship: is_tautomer_of CHEBI:58499 [Term] id: CHEBI:16927 name: L-saccharopine alt_id: CHEBI:21861 alt_id: CHEBI:12660 alt_id: CHEBI:7406 def: "The N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine." [] synonym: "N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-N-(L-Glutar-2-yl)-L-lysine" RELATED [ChemIDplus:] synonym: "Saccharopine" RELATED [KEGG COMPOUND:] synonym: "L-Saccharopine" EXACT [KEGG COMPOUND:] synonym: "N6-(L-1,3-Dicarboxypropyl)-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C11H20N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C00449 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57951 is_a: CHEBI:25095 [Term] id: CHEBI:21870 name: N6-1-carboxyethyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21871 name: N6-3,4-didehydroretinylidene-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:43575 name: N(6)-carboxy-L-lysine alt_id: CHEBI:21883 alt_id: CHEBI:43545 alt_id: CHEBI:43571 def: "An L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position." [] synonym: "(2S)-2-amino-6-(carboxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-carboxylysine" RELATED [ChEBI:] synonym: "N(6)-carboxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "lysine NZ-carboxylic acid" RELATED [PDBeChem:] synonym: "LYSINE NZ-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWIKLEYMFKCERQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25095 [Term] id: CHEBI:21884 name: N6-formyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21889 name: N6-methyl-N6-poly(N-methyl-propylamine)-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21893 name: N6-mureinyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21896 name: N(6)-(pyridoxal phosphate)-L-lysine is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:18405 [Term] id: CHEBI:21897 name: N6-pyruvic acid 2-iminyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21898 name: N6-retinylidene-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:17328 name: N(6)-[(indol-3-yl)acetyl]-L-lysine alt_id: CHEBI:21873 alt_id: CHEBI:12662 alt_id: CHEBI:7419 def: "A L-lysine derivative that has formula C16H21N3O3." [] synonym: "N(6)-(1H-indol-3-ylacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-(1H-indol-3-ylacetamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-[(Indole-3-yl)acetyl]-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C16H21N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKIGOUKDKBOZID-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6153789 "Beilstein Registry Number" xref: KEGG COMPOUND:C04211 "KEGG COMPOUND" is_a: CHEBI:25095 [Term] id: CHEBI:58105 name: N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion def: "Zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-6-[(1H-indol-3-ylacetyl)amino]hexanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-6-[(1H-indol-3-ylacetyl)amino]hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N3O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKIGOUKDKBOZID-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 is_a: CHEBI:17328 [Term] id: CHEBI:27424 name: Peptidyl-L-lysine alt_id: CHEBI:25913 alt_id: CHEBI:8011 is_a: CHEBI:25095 [Term] id: CHEBI:21885 name: N(6)-glycyl-L-lysine def: "A L-lysine derivative that has formula C8H17N3O3." [] synonym: "(2S)-2-amino-6-[(aminoacetyl)amino]hexanoic acid" RELATED [IUPAC:] synonym: "N(6)-glycyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOYBPHLYMUAKGZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727121 "Beilstein Registry Number" is_a: CHEBI:25095 [Term] id: CHEBI:41690 name: (Z)-N(6)-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine is_a: CHEBI:25095 is_a: CHEBI:48629 is_a: CHEBI:27093 [Term] id: CHEBI:18157 name: aerobactin alt_id: CHEBI:13745 alt_id: CHEBI:2499 def: "A L-lysine derivative that has formula C22H36N4O13." [] synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid" RELATED [ChEBI:] synonym: "Ferric-aerobactin" RELATED [ChemIDplus:] synonym: "N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Aerobactin" EXACT [KEGG COMPOUND:] synonym: "C22H36N4O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26198-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C05554 "KEGG COMPOUND" relationship: has_role CHEBI:26672 is_a: CHEBI:25095 relationship: is_conjugate_acid_of CHEBI:58396 [Term] id: CHEBI:17604 name: N(6)-methyl-L-lysine alt_id: CHEBI:7418 alt_id: CHEBI:21888 alt_id: CHEBI:12671 def: "An L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group." [] synonym: "Epsilon-N-methyllysine" RELATED [ChemIDplus:] synonym: "MeLys" RELATED [ChEBI:] synonym: "N(6)-Methyllysine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-6-(methylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-methyl-L-lysine" RELATED [ChEBI:] synonym: "N(6)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Epsilon-methyllysine" RELATED [ChemIDplus:] synonym: "N-methyl-L-lysine" RELATED [ChEBI:] synonym: "N6-Methyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "epsilon-methyllysine" RELATED [ChEBI:] synonym: "(S)-2-amino-6-methylaminohexanoic acid" RELATED [ChEBI:] synonym: "N(zeta)-methyllysine" RELATED [ChEBI:] synonym: "C7H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6790681 "PubMed citation" xref: Beilstein:1931417 "Beilstein Registry Number" xref: HMDB:HMDB02038 "HMDB" xref: CiteXplore:5368259 "PubMed citation" xref: CiteXplore:5846984 "PubMed citation" xref: CiteXplore:17636967 "PubMed citation" xref: CiteXplore:14032673 "PubMed citation" xref: ChemIDplus:1188-07-4 "CAS Registry Number" xref: Reaxys:1931417 "Reaxys Registry Number" xref: CiteXplore:5222990 "PubMed citation" xref: CiteXplore:5347964 "PubMed citation" xref: CiteXplore:413481 "PubMed citation" xref: CiteXplore:518920 "PubMed citation" xref: CiteXplore:5356590 "PubMed citation" xref: KEGG COMPOUND:C02728 "KEGG COMPOUND" is_a: CHEBI:25095 relationship: is_conjugate_base_of CHEBI:58202 [Term] id: CHEBI:44759 name: N(2)-(5'-phosphopyridoxyl)-L-lysine def: "The N(2)-regioisomer of (5'-phosphopyridoxyl)-L-lysine." [] synonym: "N(2)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N3O4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(CO)c(CN[C@@H](CCCCN)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,12,17-19H,2-5,7-8,15H2,1H3,(H,20,21)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIYXYQXPIVFZOV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:38360 "Beilstein Registry Number" xref: PDB:1WCB "PDB" xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:17310 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59767 name: N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine def: "An L-lysine derivative arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate." [] synonym: "N(epsilon)-acetyl-N(alpha)-(5'-phosphopyridoxyl)-L-lysine" RELATED [ChEBI:] synonym: "N(6)-acetyl-N(2)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N3O8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQGOSPTVQVGUON-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15805602 "PubMed citation" xref: CiteXplore:16790434 "PubMed citation" is_a: CHEBI:25095 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59132 relationship: has_functional_parent CHEBI:17310 relationship: is_conjugate_acid_of CHEBI:59766 [Term] id: CHEBI:59973 name: 1-(L-norleucin-6-yl)pyrraline def: "A pyrrole formed via Maillard reaction of L-lysine with glucose." [] synonym: "epsilon-lysylpyrraline" RELATED [ChEBI:] synonym: "epsilon-L-lysyl pyrraline" RELATED [ChEBI:] synonym: "2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid" RELATED [ChemIDplus:] synonym: "epsilon-pyrraline" RELATED [ChEBI:] synonym: "2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine" RELATED [ChemIDplus:] synonym: "6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-[2-formyl-5-(hydroxymethyl)pyrrole-1-yl]-L-norleucine" RELATED [ChEBI:] synonym: "L-lysyl pyrraline" RELATED [ChEBI:] synonym: "(S)-alpha-amino-2-formyl-5-(hydroxymethyl)-1H-pyrrole-1-hexanoic acid" RELATED [ChemIDplus:] synonym: "Pyrraline" RELATED [ChemIDplus:] synonym: "epsilon-L-lysylpyrraline" RELATED [ChEBI:] synonym: "pyrraline-lysine" RELATED [ChEBI:] synonym: "2-Fhmpn" RELATED [ChemIDplus:] synonym: "C12H18N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTYFITADLSVOAS-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7096285 "Beilstein Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: ChemIDplus:74509-14-1 "CAS Registry Number" xref: Reaxys:7096285 "Reaxys Registry Number" is_a: CHEBI:26455 is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:61059 name: N-hippuryl-N(6)-(carboxymethyl)lysine def: "A lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid." [] synonym: "N-hippuryl-N(epsilon)-(carboxymethyl)lysine" RELATED [ChEBI:] synonym: "hippuryl-CML" RELATED [ChEBI:] synonym: "N-benzoylglycyl-N(6)-(carboxymethyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N3O6/c21-14(10-19-16(24)12-6-2-1-3-7-12)20-13(17(25)26)8-4-5-9-18-11-15(22)23/h1-3,6-7,13,18H,4-5,8-11H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDMUCHNQCKRUAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8672512 "PubMed citation" is_a: CHEBI:25095 [Term] id: CHEBI:61425 name: psicosyllysine def: "An L-lysine derivative having a psicosyl group attached to the side-chain amino group." [] synonym: "psicoselysine" RELATED [ChEBI:] synonym: "N(6)-[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "psicose-lysine" RELATED [ChEBI:] synonym: "C12H24N2O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-CDEVMZEPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:27605 relationship: is_conjugate_base_of CHEBI:61403 [Term] id: CHEBI:61437 name: fructoselysine 6-phosphate def: "An L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group." [] synonym: "fructose L-lysine-6-phosphate" RELATED [ChEBI:] synonym: "fructosyllysine 6-phosphate" RELATED [ChEBI:] synonym: "N(6)-[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H25N2O10P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICZRZZPXBCXCE-AYHFEMFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16489 "KEGG COMPOUND" is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:48095 is_a: CHEBI:22529 relationship: is_conjugate_acid_of CHEBI:61392 [Term] id: CHEBI:43997 name: N(6),N(6)-dimethyl-L-lysine alt_id: CHEBI:43992 alt_id: CHEBI:21855 def: "An L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group." [] synonym: "N(epsilon)-dimethyllysine" RELATED [ChEBI:] synonym: "(S)-2-amino-6-dimethylaminohexanoic acid" RELATED [ChEBI:] synonym: "N(epsilon),N(epsilon)-dimethyllysine" RELATED [ChEBI:] synonym: "N(6),N(6)-dimethyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lys(Me2)" RELATED [ChEBI:] synonym: "N(6),N(6)-dimethyllysine" RELATED [ChEBI:] synonym: "N(epsilon),N(epsilon)-dimethyl-L-lysine" RELATED [ChEBI:] synonym: "N(epsilon)-dimethyl-L-lysine" RELATED [ChEBI:] synonym: "Epsilon N-dimethyllysine" RELATED [ChemIDplus:] synonym: "N(6),N(6)-Dimethyl-L-lysine" EXACT [ChemIDplus:] synonym: "C8H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEWFEBMSGLYBY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6863304 "PubMed citation" xref: CiteXplore:6450198 "PubMed citation" xref: ChemIDplus:2259-86-1 "CAS Registry Number" xref: CiteXplore:2504290 "PubMed citation" xref: Reaxys:2355193 "Reaxys Registry Number" xref: CiteXplore:5212577 "PubMed citation" xref: CiteXplore:3773934 "PubMed citation" xref: PDBeChem:MLY "PDBeChem" is_a: CHEBI:25095 [Term] id: CHEBI:63801 name: N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine def: "An L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group." [] synonym: "2-[2-({(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl}amino)-2-oxoethyl]-2-hydroxysuccinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-citryl-N(6)-acetyl-N(6)-hydroxylysine" RELATED [ChEBI:] synonym: "C14H22N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/t9-,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPOPJZNNZCIWFX-CUVJYRNJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3087960 "PubMed citation" xref: CiteXplore:15719346 "PubMed citation" xref: CiteXplore:2935523 "PubMed citation" is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:30769 relationship: is_conjugate_acid_of CHEBI:63796 [Term] id: CHEBI:63971 name: N(6)-acetimidoyl-L-lysine def: "An L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group" [] synonym: "N(6)-acetimidoyllysine" RELATED [ChEBI:] synonym: "N(6)-ethanimidoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-N(6)-(1-iminoethyl)lysine" RELATED [ChEBI:] synonym: "L-N(omega)-(1-iminoethyl)lysine" RELATED [ChEBI:] synonym: "C8H17N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=N)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONYFNWIHJBLQKE-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7074291 "Reaxys Registry Number" xref: ChEMBL:103097 "ChEMBL COMPOUND" is_a: CHEBI:25095 relationship: is_conjugate_acid_of CHEBI:63968 [Term] id: CHEBI:64328 name: lysidine def: "Cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue." [] synonym: "2-lysylcytidine" RELATED [ChEBI:] synonym: "N(6)-[4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydropyrimidin-2-yl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "k(2)C" RELATED [ChEBI:] synonym: "C15H25N5O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDWUIKMWKDMPDE-IINAIABHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21435031 "PubMed citation" xref: CiteXplore:18073113 "PubMed citation" xref: CiteXplore:1698276 "PubMed citation" xref: CiteXplore:19944692 "PubMed citation" xref: CiteXplore:16039592 "PubMed citation" xref: CiteXplore:15894617 "PubMed citation" xref: CiteXplore:18788046 "PubMed citation" xref: Wikipedia:144796-96-3 "CAS Registry Number" xref: CiteXplore:14527414 "PubMed citation" xref: CiteXplore:20139989 "PubMed citation" xref: CiteXplore:19847269 "PubMed citation" xref: CiteXplore:19233850 "PubMed citation" xref: CiteXplore:17998287 "PubMed citation" xref: CiteXplore:8743586 "PubMed citation" xref: Wikipedia:Lysidine_(nucleoside) "Wikipedia" xref: CiteXplore:3132458 "PubMed citation" is_a: CHEBI:25095 is_a: CHEBI:23524 [Term] id: CHEBI:64856 name: N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester def: "A organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester." [] synonym: "N(epsilon)-GMP-N(alpha)-acetyllysine methyl ester" RELATED [ChEBI:] synonym: "N(epsilon)-(5'-guanylyl)-N(alpha)-acetyllysine methyl ester" RELATED [ChEBI:] synonym: "N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester" RELATED [ChEBI:] synonym: "C19H30N7O10P" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/t10-,11+,13+,14+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFNHKQLBSCCNGG-YRGUDCOPSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:GMP-LYSINE-PHOSPHORAMIDATE "MetaCyc" is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:17345 is_a: CHEBI:37773 relationship: is_conjugate_acid_of CHEBI:64853 [Term] id: CHEBI:60125 name: N(6)-(1-carboxyethyl)-L-lysine def: "A lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose." [] synonym: "CEL" RELATED [SUBMITTER:] synonym: "N(epsilon)-(1-carboxyethyl)-L-lysine" RELATED [ChEBI:] synonym: "N(6)-(1-carboxyethyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-(1-carboxyethyl)lysine" RELATED [ChEBI:] synonym: "N(epsilon)-(carboxyethyl)lysine" RELATED [ChEBI:] synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(NCCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCYPSOHOIAZISD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9182719 "PubMed citation" is_a: CHEBI:53079 [Term] id: CHEBI:60175 name: 5-hydroxylysine alt_id: CHEBI:339899 def: "The lysine derivative that is 2,6-diamino-5-hydroxyhexanoic acid, a chiral alpha-amino acid." [] synonym: "5-hydroxy-2,6-diaminohexanoic acid" RELATED [ChEBI:] synonym: "2,6-diamino-5-hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "Hyl" RELATED [ChEBI:] synonym: "hydroxylysine" RELATED [ChEBI:] synonym: "5-hydroxylysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7689 "MetaCyc" is_a: CHEBI:53079 relationship: is_conjugate_acid_of CHEBI:62979 [Term] id: CHEBI:64035 name: threo-5-hydroxy-L-lysine def: "A 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position." [] synonym: "2,6-diamino-2,3,4,6-tetradeoxy-D-threo-hexonic acid" RELATED [IUPAC:] synonym: "(5S)-5-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aHyl" RELATED [ChEBI:] synonym: "(2S,5S)-2,6-diamino-5-hydroxyhexanoic acid" RELATED [IUPAC:] synonym: "(S,S)-delta-hydroxy-alpha,epsilon-diaminocaproic acid" RELATED [ChEBI:] synonym: "allo-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "allo-5-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "NC[C@@H](O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723695 "Reaxys Registry Number" xref: Beilstein:1723695 "Beilstein Registry Number" xref: ChEMBL:585980 "ChEMBL COMPOUND" is_a: CHEBI:60175 relationship: is_enantiomer_of CHEBI:64316 [Term] id: CHEBI:64319 name: threo-5-hydroxy-DL-lysine def: "A racemate comprising equal amounts of threo-5-hydroxy-D- and -L-lysine." [] synonym: "allo-5-hydroxy-DL-lysine" RELATED [ChEBI:] synonym: "allo-hydroxy-DL-lysine" RELATED [ChEBI:] synonym: "rac-(5R)-5-hydroxy-D-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "rac-(2R,5R)-2,6-diamino-5-hydroxyhexanoic acid" RELATED [IUPAC:] synonym: "DL-aHyl" RELATED [IUPAC:] is_a: CHEBI:60911 relationship: has_part CHEBI:64316 relationship: has_part CHEBI:64035 [Term] id: CHEBI:64316 name: threo-5-hydroxy-D-lysine synonym: "NC[C@H](O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60175 relationship: is_enantiomer_of CHEBI:64035 [Term] id: CHEBI:61061 name: N(6)-acetonyllysine def: "A lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group." [] synonym: "N(epsilon)-acetonyllysine" RELATED [ChEBI:] synonym: "N(6)-(2-oxopropyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CNCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=HHNPKRUVIGOOII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8672512 "PubMed citation" is_a: CHEBI:53079 [Term] id: CHEBI:61062 name: N(6)-carbamoylmethyllysine def: "A lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group." [] synonym: "N(epsilon)-carbamoylmethyllysine" RELATED [ChEBI:] synonym: "N(6)-(2-amino-2-oxoethyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WSFRFBSAMZAMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8672512 "PubMed citation" is_a: CHEBI:53079 [Term] id: CHEBI:61063 name: N(6)-(2-carboxyethyl)lysine def: "A lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group." [] synonym: "N(epsilon)-(2-carboxyethyl)lysine" RELATED [ChEBI:] synonym: "N(epsilon)-(carboxyethyl)lysine" RELATED [ChEBI:] synonym: "N(6)-(2-carboxyethyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCCNCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SPBWCBIQZFYDOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8672512 "PubMed citation" is_a: CHEBI:53079 [Term] id: CHEBI:64349 name: N(6)-methyllysine def: "A lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group." [] synonym: "MeLys" RELATED [ChEBI:] synonym: "N(epsilon)-methyllysine" RELATED [ChEBI:] synonym: "N-methyllysine" RELATED [ChEBI:] synonym: "N(6)-methyllysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CNCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNASZJZHFPQLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1705267 "Reaxys Registry Number" is_a: CHEBI:53079 [Term] id: CHEBI:60974 name: cyanoamino acid def: "An amino acid modified by the addition of a cyano group." [] synonym: "cyanoamino acids" RELATED [ChEBI:] xref: SUBMITTER:11575729 "PubMed citation" is_a: CHEBI:25359 relationship: has_part CHEBI:48819 [Term] id: CHEBI:62761 name: tyrosine derivative def: "Any modified amino acid derived from tyrosine." [] synonym: "tyrosine derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 [Term] id: CHEBI:27177 name: L-tyrosine derivative is_a: CHEBI:62761 [Term] id: CHEBI:28275 name: 3,5-dinitro-L-tyrosine alt_id: CHEBI:19911 alt_id: CHEBI:1408 def: "A L-tyrosine derivative that has formula C9H9N3O7." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-dinitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dinitro-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H9N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAZOSDSFLRXREA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3221783 "Beilstein Registry Number" xref: ChemIDplus:18386-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C03225 "KEGG COMPOUND" xref: KEGG COMPOUND:17360-11-1 "CAS Registry Number" is_a: CHEBI:27177 [Term] id: CHEBI:19923 name: beta-(N(pros)-L-histidino)-L-tyrosine residue is_a: CHEBI:27177 [Term] id: CHEBI:28828 name: ethyl N-acetyl-L-tyrosinate alt_id: CHEBI:2370 alt_id: CHEBI:21564 def: "A L-tyrosine derivative that has formula C13H17NO4." [] synonym: "ethyl N-acetyl-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-tyrosine ethyl ester" RELATED [KEGG COMPOUND:] synonym: "Ac-Tyr-OEt" RELATED [KEGG COMPOUND:] synonym: "C13H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKAWDTAMLOJQNK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:840-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01657 "KEGG COMPOUND" is_a: CHEBI:27177 [Term] id: CHEBI:21986 name: O4'-(phospho-5'-DNA)-L-tyrosine is_a: CHEBI:27177 [Term] id: CHEBI:21987 name: O4'-(phospho-5'-RNA)-L-tyrosine is_a: CHEBI:27177 [Term] id: CHEBI:46215 name: O(4')-sulfo-L-tyrosine alt_id: CHEBI:46200 alt_id: CHEBI:46078 alt_id: CHEBI:46310 alt_id: CHEBI:21992 is_a: CHEBI:27177 is_a: CHEBI:37862 [Term] id: CHEBI:46067 name: O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine is_a: CHEBI:46829 is_a: CHEBI:27177 [Term] id: CHEBI:40208 name: (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:27177 [Term] id: CHEBI:40142 name: butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetate relationship: has_functional_parent CHEBI:40208 is_a: CHEBI:47622 [Term] id: CHEBI:61004 name: AcTyr(5'P->O)UpO(CH2)6NH2 def: "An L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage." [] synonym: "C24H36N4O14P2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36N4O14P2/c25-10-3-1-2-4-12-38-43(34,35)42-21-18(40-22(20(21)30)28-11-9-19(29)27-24(28)33)14-39-44(36,37)41-16-7-5-15(6-8-16)13-17(26)23(31)32/h5-9,11,17-18,20-22,30H,1-4,10,12-14,25-26H2,(H,31,32)(H,34,35)(H,36,37)(H,27,29,33)/t17-,18+,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMNKQZLRPGSYAM-OMTGHCCBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16266277 "PubMed citation" is_a: CHEBI:61009 is_a: CHEBI:27177 [Term] id: CHEBI:61058 name: alpha-methyl-L-dopa def: "A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring." [] synonym: "L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine" RELATED [ChemIDplus:] synonym: "L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:] synonym: "alpha-Methyl dopa" RELATED [ChemIDplus:] synonym: "(S)-(-)-alpha-Methyldopa" RELATED [ChemIDplus:] synonym: "L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "alpha-Methyldopa" RELATED [ChemIDplus:] synonym: "methyldopum" RELATED INN [ChemIDplus:] synonym: "L-alpha-Methyl-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "3-hydroxy-alpha-methyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Alphamethyldopa" RELATED [DrugBank:] synonym: "AMD" RELATED [DrugBank:] synonym: "levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:] synonym: "L-(alpha-Md)" RELATED [ChemIDplus:] synonym: "L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "methyldopa" RELATED INN [KEGG DRUG:] synonym: "Methyl-L-dopa" RELATED [ChemIDplus:] synonym: "L-alpha-Methyldopa" RELATED [ChemIDplus:] synonym: "alpha-Methyldihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "l-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:] synonym: "alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "alpha-Methyl-L-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "metildopa" RELATED INN [ChemIDplus:] synonym: "L-Methyl Dopa" RELATED [DrugBank:] synonym: "Methyldopa anhydrous" RELATED [DrugBank:] synonym: "Alpha medopa" RELATED [DrugBank:] synonym: "3-Hydroxy-alpha-methyl-L-tyrosine" RELATED [ChemIDplus:] synonym: "C10H13NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Methyldopa "Wikipedia" xref: KEGG COMPOUND:555-30-6 "CAS Registry Number" xref: CiteXplore:11901210 "PubMed citation" xref: ChEMBL:103730 "ChEMBL COMPOUND" xref: Reaxys:2807721 "Reaxys Registry Number" xref: CiteXplore:10576686 "PubMed citation" xref: KEGG DRUG:D08205 "KEGG DRUG" xref: KEGG COMPOUND:C07194 "KEGG COMPOUND" xref: ChemIDplus:555-30-6 "CAS Registry Number" xref: CiteXplore:8301021 "PubMed citation" xref: DrugBank:DB00968 "DrugBank" is_a: CHEBI:27177 relationship: has_role CHEBI:59174 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35569 relationship: has_role CHEBI:49110 [Term] id: CHEBI:6912 name: alpha-methyl-L-tyrosine def: "An L-tyrosine derivative that consists of L-tyrosine bering an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma." [] synonym: "(S)-alpha-Methyltyrosine" RELATED [ChemIDplus:] synonym: "metirosine" RELATED INN [KEGG DRUG:] synonym: "(-)-alpha-Methyl-L-tyrosine" RELATED [ChemIDplus:] synonym: "alpha-Methyltyrosine" RELATED [ChemIDplus:] synonym: "alpha-methyl-p-tyrosine" RELATED [ChEBI:] synonym: "Metyrosine" RELATED [KEGG COMPOUND:] synonym: "metirosinum" RELATED INN [ChemIDplus:] synonym: "Methyltyrosine" RELATED [DrugBank:] synonym: "metirosina" RELATED INN [ChemIDplus:] synonym: "alpha-methyl-L-p-tyrosine" RELATED [ChEBI:] synonym: "L-alpha-Methyltyrosine" RELATED [ChemIDplus:] synonym: "alpha-methyl-para-tyrosine" RELATED [ChEBI:] synonym: "alpha-methyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@](N)(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00765 "DrugBank" xref: ChemIDplus:672-87-7 "CAS Registry Number" xref: Wikipedia:Metirosine "Wikipedia" xref: KEGG DRUG:D00762 "KEGG DRUG" xref: KEGG COMPOUND:672-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C07921 "KEGG COMPOUND" xref: Reaxys:2368400 "Reaxys Registry Number" xref: ChEMBL:774813 "ChEMBL COMPOUND" is_a: CHEBI:27177 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:63932 [Term] id: CHEBI:25588 name: nonpolar amino acid is_a: CHEBI:33709 [Term] id: CHEBI:26167 name: polar amino acid is_a: CHEBI:33709 [Term] id: CHEBI:62031 name: polar amino acid zwitterion def: "Zwitterionic form of a polar amino acid having an anionic carboxy group and a protonated amino group." [] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C([*])C([O-])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:Polar-amino-acids "MetaCyc" is_a: CHEBI:50860 is_a: CHEBI:35238 is_a: CHEBI:26167 [Term] id: CHEBI:58359 name: L-glutamine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3." [] synonym: "(2S)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-amino-2-ammonio-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:GLN "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18050 is_a: CHEBI:62031 [Term] id: CHEBI:57595 name: L-histidine zwitterion def: "Zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group." [] synonym: "(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate" RELATED [ChEBI:] synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:HIS "MetaCyc" xref: Gmelin:663322 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15971 is_a: CHEBI:62031 [Term] id: CHEBI:33706 name: beta-amino acid synonym: "beta-amino acid" EXACT [ChEBI:] synonym: "beta-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:16958 name: beta-alanine alt_id: CHEBI:10343 alt_id: CHEBI:22821 alt_id: CHEBI:41050 alt_id: CHEBI:12389 def: "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position." [] synonym: "beta-aminopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "H-beta-Ala-OH" RELATED [ChEBI:] synonym: "bAla" RELATED [ChEBI:] synonym: "3-aminopropanoic acid" RELATED [ChEBI:] synonym: "omega-aminopropionic acid" RELATED [ChEBI:] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanine" EXACT [KEGG COMPOUND:] synonym: "3-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "BETA-ALANINE" EXACT [PDBeChem:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11850512 "PubMed citation" xref: Beilstein:906793 "Beilstein Registry Number" xref: CiteXplore:11139233 "PubMed citation" xref: CiteXplore:14363188 "PubMed citation" xref: Reaxys:906793 "Reaxys Registry Number" xref: Gmelin:49614 "Gmelin Registry Number" xref: CiteXplore:16934791 "PubMed citation" xref: ChEMBL:166033 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:107-95-9 "CAS Registry Number" xref: CiteXplore:18528519 "PubMed citation" xref: CiteXplore:20994958 "PubMed citation" xref: CiteXplore:20479615 "PubMed citation" xref: CiteXplore:12107759 "PubMed citation" xref: CiteXplore:20199122 "PubMed citation" xref: ChemIDplus:107-95-9 "CAS Registry Number" xref: CiteXplore:18613640 "PubMed citation" xref: CiteXplore:19239140 "PubMed citation" xref: CiteXplore:19955842 "PubMed citation" xref: CiteXplore:20386120 "PubMed citation" xref: CiteXplore:12887142 "PubMed citation" xref: MetaCyc:B-ALANINE "MetaCyc" xref: KEGG COMPOUND:C00099 "KEGG COMPOUND" xref: KEGG COMPOUND:107-95-9 "CAS Registry Number" xref: PDBeChem:BAL "PDBeChem" is_a: CHEBI:33706 relationship: is_tautomer_of CHEBI:57966 relationship: has_role CHEBI:35222 relationship: has_role CHEBI:48705 relationship: is_conjugate_acid_of CHEBI:63070 relationship: has_role CHEBI:25512 [Term] id: CHEBI:15507 name: beta-alanyl-CoA alt_id: CHEBI:10346 alt_id: CHEBI:22825 alt_id: CHEBI:12391 def: "An acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A." [] synonym: "beta-aminopropionyl-coenzyme A" RELATED [ChEBI:] synonym: "S-beta-Alanyl-coenzym-A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-beta-alanyl-coenzyme-A" RELATED [ChEBI:] synonym: "beta-aminopropionyl-CoA" RELATED [ChEBI:] synonym: "S-beta-Ala-CoA" RELATED [ChEBI:] synonym: "S-beta-alanyl-CoA" RELATED [ChEBI:] synonym: "3-aminopropionyl-coenzyme A" RELATED [ChEBI:] synonym: "3-aminopropionyl-CoA" RELATED [ChEBI:] synonym: "beta-alanyl-coenzyme A" RELATED [ChEBI:] synonym: "beta-Alanyl-CoA" EXACT [KEGG COMPOUND:] synonym: "beta-alanyl-CoA" EXACT [ChEBI:] synonym: "C24H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWSXZUPLIXLGD-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15670161 "PubMed citation" xref: HMDB:HMDB06805 "HMDB" xref: Reaxys:78295 "Reaxys Registry Number" xref: CiteXplore:6788773 "PubMed citation" xref: CiteXplore:13064 "PubMed citation" xref: KEGG COMPOUND:C02335 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:57362 relationship: has_functional_parent CHEBI:16958 [Term] id: CHEBI:15604 name: (3R)-beta-leucine alt_id: CHEBI:10884 alt_id: CHEBI:21252 alt_id: CHEBI:205 def: "The (3R)-beta-isomer of leucine." [] synonym: "(3R)-3-amino-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-2-amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-leucine" EXACT [ChEBI:] synonym: "L-beta-Leucine" RELATED [KEGG COMPOUND:] synonym: "(3R)-beta-Leucine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUJNGJDHCTUJY-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02486 "KEGG COMPOUND" is_a: CHEBI:33706 relationship: is_tautomer_of CHEBI:57428 [Term] id: CHEBI:33094 name: (S)-3-aminoisobutyric acid def: "A 3-aminoisobutyric acid that has formula C4H9NO2." [] synonym: "(S)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "(S)-3-amino-2-methylpropanoic acid" RELATED [ChEBI:] synonym: "L-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "(2S)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "(S)-3-amino-isobutyric acid" RELATED [ChEBI:] synonym: "L-3-amino-isobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2409583 "Beilstein Registry Number" xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" is_a: CHEBI:33706 relationship: is_conjugate_acid_of CHEBI:18188 is_a: CHEBI:27389 relationship: is_enantiomer_of CHEBI:16320 relationship: is_tautomer_of CHEBI:58655 [Term] id: CHEBI:27389 name: 3-aminoisobutyric acid alt_id: CHEBI:18712 alt_id: CHEBI:19959 alt_id: CHEBI:359 def: "A beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group." [] synonym: "DL-beta-aminoisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "BAIB" RELATED [ChEBI:] synonym: "bAib" RELATED [ChEBI:] synonym: "beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "2-Methyl-beta-alanine" RELATED [HMDB:] synonym: "3-Aminoisobutanoic acid" RELATED [HMDB:] synonym: "alpha-Methyl-beta-alanine" RELATED [HMDB:] synonym: "2-(aminomethyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-aminoisobutyric acid" EXACT [ChemIDplus:] synonym: "3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18299183 "PubMed citation" xref: Gmelin:1520758 "Gmelin Registry Number" xref: CiteXplore:18600547 "PubMed citation" xref: CiteXplore:11785300 "PubMed citation" xref: Reaxys:1720958 "Reaxys Registry Number" xref: NIST Chemistry WebBook:10569-72-9 "CAS Registry Number" xref: CiteXplore:8307374 "PubMed citation" xref: CiteXplore:639325 "PubMed citation" xref: CiteXplore:14576092 "PubMed citation" xref: CiteXplore:19735301 "PubMed citation" xref: MetaCyc:3-AMINO-ISOBUTYRATE "MetaCyc" xref: CiteXplore:2274753 "PubMed citation" xref: KEGG COMPOUND:C05145 "KEGG COMPOUND" xref: CiteXplore:5776546 "PubMed citation" xref: CiteXplore:19186330 "PubMed citation" xref: HMDB:HMDB03911 "HMDB" xref: Wikipedia:3-Aminoisobutyric_acid "Wikipedia" xref: ChemIDplus:144-90-1 "CAS Registry Number" xref: ChemIDplus:10569-72-9 "CAS Registry Number" xref: Beilstein:1720958 "Beilstein Registry Number" xref: Beilstein:1745458 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:49096 is_a: CHEBI:33706 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:16135 [Term] id: CHEBI:16320 name: (R)-3-aminoisobutyric acid alt_id: CHEBI:18661 alt_id: CHEBI:10981 alt_id: CHEBI:320 def: "A 3-aminoisobutyric acid that has formula C4H9NO2." [] synonym: "(R)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "(2R)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-amino-2-methylpropanoate" RELATED [ChEBI:] synonym: "(2R)-3-amino-2-methylpropanoic acid" RELATED [UniProt:] synonym: "(R)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720957 "Beilstein Registry Number" xref: KEGG COMPOUND:C01205 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:33094 relationship: is_conjugate_acid_of CHEBI:49097 relationship: is_tautomer_of CHEBI:57731 is_a: CHEBI:27389 [Term] id: CHEBI:16939 name: 3-amino-3-(4-hydroxyphenyl)propanoic acid alt_id: CHEBI:1450 alt_id: CHEBI:19961 alt_id: CHEBI:11757 def: "A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position." [] synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Amino-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:] synonym: "beta-Tyrosine" RELATED [KEGG COMPOUND:] synonym: "beta-tyrosine" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [UniProt:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04368 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:33706 relationship: is_tautomer_of CHEBI:57956 relationship: is_conjugate_acid_of CHEBI:19960 [Term] id: CHEBI:60854 name: 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group." [] synonym: "6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC1C(C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33706 is_a: CHEBI:3992 relationship: is_tautomer_of CHEBI:60860 [Term] id: CHEBI:60855 name: (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration." [] synonym: "(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-INEUFUBQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60854 relationship: is_enantiomer_of CHEBI:60856 relationship: is_tautomer_of CHEBI:60859 [Term] id: CHEBI:60865 name: cis-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A racemate comprising (1R,6R)- and (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "rac-(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:60855 relationship: has_part CHEBI:60856 relationship: is_tautomer_of CHEBI:60864 is_a: CHEBI:60911 [Term] id: CHEBI:60856 name: (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration." [] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60854 relationship: is_enantiomer_of CHEBI:60855 relationship: is_tautomer_of CHEBI:60861 [Term] id: CHEBI:60858 name: (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration." [] synonym: "(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60854 relationship: is_enantiomer_of CHEBI:60857 relationship: is_tautomer_of CHEBI:60863 [Term] id: CHEBI:60866 name: trans-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A racemate comprising (1R,6S)- and (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "rac-(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:60857 relationship: has_part CHEBI:60858 relationship: is_tautomer_of CHEBI:60867 is_a: CHEBI:60911 [Term] id: CHEBI:60857 name: (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration." [] synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15545603 "PubMed citation" xref: CiteXplore:15449932 "PubMed citation" xref: CiteXplore:19053436 "PubMed citation" is_a: CHEBI:60854 relationship: is_enantiomer_of CHEBI:60858 relationship: is_tautomer_of CHEBI:60862 [Term] id: CHEBI:33707 name: gamma-amino acid synonym: "gamma-amino acid" EXACT [ChEBI:] synonym: "gamma-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:16080 name: gamma-amino-beta-hydroxybutyric acid alt_id: CHEBI:1780 alt_id: CHEBI:20311 def: "A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent." [] synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [UniProt:] synonym: "4-amino-3-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-GABA" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Amino-beta-hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "4-Amino-3-hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "GABOB" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721708 "Beilstein Registry Number" xref: Beilstein:1752568 "Beilstein Registry Number" xref: ChemIDplus:352-21-6 "CAS Registry Number" xref: ChEMBL:250345 "ChEMBL COMPOUND" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C03678 "KEGG COMPOUND" is_a: CHEBI:33707 relationship: is_conjugate_acid_of CHEBI:11955 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35969 relationship: is_tautomer_of CHEBI:57630 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:28474 name: gamma-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10558 alt_id: CHEBI:24187 def: "A gamma-amino acid that has formula C5H8N2O2." [] synonym: "4-amino-4-cyanobutyric acid" RELATED [ChemIDplus:] synonym: "4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Amino-gamma-cyanobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-Amino-4-cyanobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(O)=O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01100037 "LIPID MAPS instance" xref: ChemIDplus:14046-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C05715 "KEGG COMPOUND" xref: Beilstein:2960649 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33707 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:50614 name: (S)-gamma-amino-gamma-cyanobutanoic acid def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." [] synonym: "(4S)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6694377 "Beilstein Registry Number" is_a: CHEBI:28474 relationship: is_enantiomer_of CHEBI:50615 [Term] id: CHEBI:50615 name: (R)-gamma-amino-gamma-cyanobutanoic acid def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." [] synonym: "(4R)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28474 relationship: is_enantiomer_of CHEBI:50614 [Term] id: CHEBI:15757 name: (S)-4-amino-5-oxopentanoic acid alt_id: CHEBI:18756 alt_id: CHEBI:42823 alt_id: CHEBI:42827 alt_id: CHEBI:404 def: "A 5-oxo monocarboxylic acid that has formula C5H9NO3." [] synonym: "(4S)-4-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [UniProt:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [ChemIDplus:] synonym: "glutamate-1-semialdehyde" RELATED [ChemIDplus:] synonym: "4-AMINO-5-OXO-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "(S)-4-Amino-5-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "L-Glutamate 1-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](N)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68462-55-5 "CAS Registry Number" xref: PDBeChem:GLQ "PDBeChem" xref: KEGG COMPOUND:C03741 "KEGG COMPOUND" is_a: CHEBI:33707 is_a: CHEBI:35952 relationship: is_conjugate_acid_of CHEBI:11022 relationship: is_tautomer_of CHEBI:57501 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:63638 name: vigabatrin alt_id: CHEBI:9979 def: "A gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase" [] synonym: "vigabatrine" RELATED INN [ChemIDplus:] synonym: "gamma-vinyl GABA" RELATED [ChEBI:] synonym: "4-Amino-5-hexenoic acid" RELATED [ChemIDplus:] synonym: "gamma-Vinyl GABA" RELATED [ChemIDplus:] synonym: "vigabatrina" RELATED INN [ChemIDplus:] synonym: "gamma-vinyl GABA" RELATED [ChEBI:] synonym: "4-aminohex-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "vigabatrin" RELATED INN [ChemIDplus:] synonym: "GVG" RELATED [ChemIDplus:] synonym: "vigabatrinum" RELATED INN [ChemIDplus:] synonym: "gamma-vinyl-gamma-aminobutyric acid" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(O)=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01080 "DrugBank" xref: ChEMBL:241484 "ChEMBL COMPOUND" xref: CiteXplore:21361740 "PubMed citation" xref: CiteXplore:22061177 "PubMed citation" xref: CiteXplore:20926323 "PubMed citation" xref: KEGG DRUG:D00535 "KEGG DRUG" xref: CiteXplore:22234618 "PubMed citation" xref: CiteXplore:20878340 "PubMed citation" xref: CiteXplore:22061178 "PubMed citation" xref: ChemIDplus:60643-86-9 "CAS Registry Number" xref: Wikipedia:Vigabatrin "Wikipedia" xref: Patent:US3960927 "Patent" xref: CiteXplore:22061182 "PubMed citation" xref: CiteXplore:20018576 "PubMed citation" xref: KEGG COMPOUND:60643-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C07500 "KEGG COMPOUND" is_a: CHEBI:33707 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:63674 [Term] id: CHEBI:50994 name: primary amino compound def: "A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group." [] synonym: "primary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:6916 name: mexiletine alt_id: CHEBI:115958 def: "Mexiletine is an aromatic ether, being the 2,6-dimethylphenyl ether of 2-aminopropan-1-ol." [] synonym: "1-(2',6'-dimethylphenoxy)-2-aminopropane" RELATED [NIST Chemistry WebBook:] synonym: "(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane" RELATED [ChEBI:] synonym: "(+-)-1-(2,6-dimethylphenoxy)propan-2-amine" RELATED [ChEBI:] synonym: "mexiletina" RELATED INN [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Mexiletine" EXACT [KEGG COMPOUND:] synonym: "mexiletinum" RELATED INN [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "mexiletine" RELATED INN [ChemIDplus:] synonym: "1-methyl-2-(2,6-xylyloxy)ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "C11H17NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)COc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31828-71-4 "CAS Registry Number" xref: Reaxys:2092205 "Reaxys Registry Number" xref: Patent:FR1551055 "Patent" xref: KEGG COMPOUND:C07220 "KEGG COMPOUND" xref: Wikipedia:Mexiletine "Wikipedia" xref: KEGG COMPOUND:31828-71-4 "CAS Registry Number" xref: DrugBank:DB00379 "DrugBank" xref: Patent:US3954872 "Patent" xref: KEGG DRUG:D08215 "KEGG DRUG" xref: NIST Chemistry WebBook:31828-71-4 "CAS Registry Number" is_a: CHEBI:35618 is_a: CHEBI:50994 relationship: has_role CHEBI:38070 [Term] id: CHEBI:38221 name: fumonisin B1 def: "A diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol." [] synonym: "Fumonisin B1" EXACT [ChemIDplus:] synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Macrofusine" RELATED [ChemIDplus:] synonym: "FB1" RELATED [ChEBI:] synonym: "C34H59NO15" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVBUBMSSQKOIBE-DSLOAKGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16221962 "PubMed citation" xref: CiteXplore:18612046 "PubMed citation" xref: CiteXplore:11105999 "PubMed citation" xref: CiteXplore:11304035 "PubMed citation" xref: CiteXplore:15499968 "PubMed citation" xref: CiteXplore:14729403 "PubMed citation" xref: ChemIDplus:116355-83-0 "CAS Registry Number" xref: CiteXplore:15713342 "PubMed citation" xref: MetaCyc:CPD-13181 "MetaCyc" xref: LIPID MAPS:LMSP01080022 "LIPID MAPS instance" xref: CiteXplore:11359696 "PubMed citation" xref: CiteXplore:11852482 "PubMed citation" xref: CiteXplore:19354245 "PubMed citation" xref: CiteXplore:19922747 "PubMed citation" xref: CiteXplore:11522378 "PubMed citation" xref: CiteXplore:15703925 "PubMed citation" xref: CiteXplore:21266524 "PubMed citation" is_a: CHEBI:38224 is_a: CHEBI:50994 relationship: has_functional_parent CHEBI:62519 relationship: has_functional_parent CHEBI:45969 is_a: CHEBI:51307 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50903 relationship: is_conjugate_acid_of CHEBI:62554 [Term] id: CHEBI:62519 name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol def: "A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1." [] synonym: "aminopentol" RELATED [ChemIDplus:] synonym: "AP1" RELATED [ChEBI:] synonym: "HFB1" RELATED [ChEBI:] synonym: "C22H47NO5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWVLQOLROBFTD-GADKELDLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145040-09-1 "CAS Registry Number" xref: CiteXplore:19922747 "PubMed citation" xref: MetaCyc:CPD-13182 "MetaCyc" xref: Reaxys:7077036 "Reaxys Registry Number" xref: CiteXplore:9668088 "PubMed citation" is_a: CHEBI:37205 is_a: CHEBI:50994 relationship: is_conjugate_base_of CHEBI:62526 [Term] id: CHEBI:45116 name: Ro 320-1195 alt_id: CHEBI:38979 alt_id: CHEBI:45111 def: "An organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively." [] synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Ro-320-1195" RELATED [ChEBI:] synonym: "[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE" RELATED [PDBeChem:] synonym: "C19H18FN3O4" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJDQETGUEUJVTB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10477862 "Reaxys Registry Number" xref: ChEMBL:440673 "ChEMBL COMPOUND" xref: Beilstein:10477862 "Beilstein Registry Number" xref: PDBeChem:PQB "PDBeChem" is_a: CHEBI:38318 is_a: CHEBI:37143 is_a: CHEBI:50994 is_a: CHEBI:26284 relationship: has_functional_parent CHEBI:5115 relationship: has_functional_parent CHEBI:38980 relationship: has_role CHEBI:37699 [Term] id: CHEBI:39086 name: linkable Ro 320-1195 analogue def: "A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group." [] synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "linkable Ro-320-1195 analogue" RELATED [ChEBI:] synonym: "C19H19FN4O3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWTHDTIMGKIRDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:45116 is_a: CHEBI:38318 is_a: CHEBI:37143 is_a: CHEBI:50994 [Term] id: CHEBI:63250 name: (Z)-2-hydroxy-3-aminoperacrylic acid def: "The peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group." [] synonym: "(2Z)-3-amino-2-methylprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-hydroxy-3-aminoperacrylic acid" EXACT [UniProt:] synonym: "(Z)-2-hydroxy-3-peroxyaminoacrylate" RELATED [SUBMITTER:] synonym: "C4H7NO3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C(=O)OO)=C\\N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=DYYSAMFOJRGAMQ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20400551 "PubMed citation" is_a: CHEBI:52094 relationship: has_functional_parent CHEBI:25219 is_a: CHEBI:50994 [Term] id: CHEBI:63587 name: eribulin def: "A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage" [] synonym: "(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-bis(methylene)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1(3,32).1(3,33).1(6,9).1(12,16).0(18,22).0(29,36).0(31,35)]hentetracontan-24-one" RELATED [IUPAC:] synonym: "2-(3-amino-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H59NO11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFNVPOGXISZXJD-JBQZKEIOSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Eribulin "Wikipedia" xref: ChEMBL:1173717 "ChEMBL COMPOUND" xref: ChemIDplus:253128-41-5 "CAS Registry Number" xref: Reaxys:9893060 "Reaxys Registry Number" is_a: CHEBI:51026 is_a: CHEBI:46774 is_a: CHEBI:36468 is_a: CHEBI:3992 is_a: CHEBI:50994 is_a: CHEBI:59779 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:61951 [Term] id: CHEBI:63862 name: 3'-N-debenzoyltaxol def: "A taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel." [] synonym: "13-O-3-phenylisoserinoyl baccatin III" RELATED [SUBMITTER:] synonym: "3'-N-debenzoylpaclitaxel" RELATED [ChEBI:] synonym: "N-debenzoyltaxol" RELATED [ChemIDplus:] synonym: "3'-debenzoylpaclitaxel" RELATED [ChEBI:] synonym: "(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-debenzoylpaclitaxel" RELATED [ChEBI:] synonym: "C40H47NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLACRDONFBNRSP-KWIOUIIFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4287446 "Reaxys Registry Number" xref: ChemIDplus:133524-70-6 "CAS Registry Number" xref: CiteXplore:18621016 "PubMed citation" xref: ChEMBL:181670 "ChEMBL COMPOUND" xref: KEGG COMPOUND:133524-70-6 "CAS Registry Number" xref: SUBMITTER:C16524 "KEGG COMPOUND" xref: CiteXplore:16137660 "PubMed citation" xref: MetaCyc:CPD-9203 "MetaCyc" xref: CiteXplore:12089320 "PubMed citation" is_a: CHEBI:50994 relationship: has_functional_parent CHEBI:32898 relationship: has_role CHEBI:26619 is_a: CHEBI:50367 is_a: CHEBI:52557 is_a: CHEBI:47622 relationship: is_conjugate_base_of CHEBI:63863 [Term] id: CHEBI:64080 name: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol def: "An isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo." [] synonym: "A-77636" RELATED [ChEBI:] synonym: "A77636" RELATED [ChEBI:] synonym: "(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "A 77636" RELATED [ChEBI:] synonym: "C20H27NO3" RELATED FORMULA [ChEBI:] synonym: "NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLJOSZATCBCBDR-DFKUFRTHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:159721 "ChEMBL COMPOUND" xref: Reaxys:5855679 "Reaxys Registry Number" xref: Patent:US6057364 "Patent" xref: Patent:EP870757 "Patent" is_a: CHEBI:51339 is_a: CHEBI:38761 is_a: CHEBI:33566 is_a: CHEBI:50994 relationship: is_conjugate_base_of CHEBI:64079 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:51065 [Term] id: CHEBI:64187 name: benserazide def: "A carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone." [] synonym: "2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ro 4-4602" RELATED [ChemIDplus:] synonym: "benserazida" RELATED INN [ChemIDplus:] synonym: "benserazide" RELATED INN [ChemIDplus:] synonym: "benserazidum" RELATED INN [ChemIDplus:] synonym: "DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide" RELATED [ChemIDplus:] synonym: "DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazide" RELATED [ChemIDplus:] synonym: "Ro 44602" RELATED [ChemIDplus:] synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:] synonym: "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=BNQDCRGUHNALGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:727070 "ChEMBL COMPOUND" xref: CiteXplore:22236652 "PubMed citation" xref: KEGG DRUG:D03082 "KEGG DRUG" xref: Patent:US3178476 "Patent" xref: Reaxys:3984490 "Reaxys Registry Number" xref: ChemIDplus:322-35-0 "CAS Registry Number" xref: Wikipedia:Benserazide "Wikipedia" xref: CiteXplore:12703659 "PubMed citation" xref: Patent:BE619015 "Patent" is_a: CHEBI:35363 is_a: CHEBI:33566 is_a: CHEBI:50994 is_a: CHEBI:15734 relationship: has_role CHEBI:59321 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: is_conjugate_base_of CHEBI:64190 [Term] id: CHEBI:7933 name: paromamine def: "An aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted to its 2-amino-alpha-D-glucoside derivative." [] synonym: "4-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine" RELATED [ChEBI:] synonym: "Neomycin D" RELATED [KEGG COMPOUND:] synonym: "(1R)-O4-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-2-deoxy-streptamine" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Paromamine" EXACT [KEGG COMPOUND:] synonym: "C12H25N3O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSMDVGTXBPWIM-HKEUSBCWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:534-47-4 "CAS Registry Number" xref: CiteXplore:17206729 "PubMed citation" xref: ChemIDplus:534-47-4 "CAS Registry Number" xref: Reaxys:26713 "Reaxys Registry Number" xref: CiteXplore:19466609 "PubMed citation" xref: ChEMBL:710117 "ChEMBL COMPOUND" xref: MetaCyc:CPD-14125 "MetaCyc" xref: KEGG COMPOUND:C01743 "KEGG COMPOUND" xref: CiteXplore:4645948 "PubMed citation" xref: CiteXplore:6698890 "PubMed citation" xref: CiteXplore:5459627 "PubMed citation" is_a: CHEBI:47779 is_a: CHEBI:50994 is_a: CHEBI:38751 relationship: is_conjugate_base_of CHEBI:65015 relationship: has_functional_parent CHEBI:17925 relationship: has_functional_parent CHEBI:28295 [Term] id: CHEBI:65008 name: 6'-oxoparomamine def: "An aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6'-dehydro-6'-oxoparomamine" RELATED [KEGG COMPOUND:] synonym: "(2S,3S,4R,5R,6S)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-3,4-bis(oxidanyl)oxane-2-carbaldehyde" RELATED [ChEBI:] synonym: "6'-oxoparomamine" EXACT [UniProt:] synonym: "C12H23N3O7" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLTSSBZZNLCFQJ-HKEUSBCWSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17206729 "PubMed citation" xref: KEGG COMPOUND:C17583 "KEGG COMPOUND" xref: SUBMITTER:CPD-14155 "MetaCyc" is_a: CHEBI:47779 is_a: CHEBI:50994 is_a: CHEBI:38751 is_a: CHEBI:17478 relationship: is_conjugate_base_of CHEBI:65016 relationship: has_functional_parent CHEBI:7933 [Term] id: CHEBI:65027 name: 3-amino-2,3-dideoxy-scyllo-inosose def: "A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer)." [] synonym: "2-Deoxy-3-keto-scyllo-inosamine" RELATED [KEGG COMPOUND:] synonym: "(2S,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/t2-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSUGCKMUTGKWIE-YGIVHSIPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10001249 "Reaxys Registry Number" xref: KEGG COMPOUND:C17581 "KEGG COMPOUND" is_a: CHEBI:65029 relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:50994 relationship: is_conjugate_base_of CHEBI:65002 [Term] id: CHEBI:50995 name: secondary amino compound def: "A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups." [] synonym: "secondary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:5000 name: fenfluramine alt_id: CHEBI:239434 def: "1-Phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension." [] synonym: "(+-)-fenfluramine" RELATED [ChEBI:] synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(trifluoromethyl)-N-ethyl-alpha-methylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "fenfluramine" RELATED INN [ChemIDplus:] synonym: "Fenfluramine" EXACT [KEGG COMPOUND:] synonym: "2-ethylamino-1-(3-trifluoromethylphenyl)propane" RELATED [ChemIDplus:] synonym: "1-(m-trifluoromethyl-phenyl)-2-ethylaminopropane" RELATED [ChemIDplus:] synonym: "fenfluraminum" RELATED INN [ChemIDplus:] synonym: "N-ethyl-alpha-methyl-3-trifluoromethylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-ethyl-1-(3-(trifluoromethyl)phenyl)propan-2-amine" RELATED [ChEMBL:] synonym: "Ethyl-[1-methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-amine" RELATED [ChEMBL:] synonym: "C12H16F3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNC(C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DBGIVFWFUFKIQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06996 "KEGG COMPOUND" xref: KEGG COMPOUND:458-24-2 "CAS Registry Number" xref: DrugBank:DB00574 "DrugBank" xref: KEGG DRUG:D07945 "KEGG DRUG" xref: NIST Chemistry WebBook:458-24-2 "CAS Registry Number" xref: Patent:US3198833 "Patent" xref: ChemIDplus:458-24-2 "CAS Registry Number" xref: Beilstein:2109374 "Beilstein Registry Number" is_a: CHEBI:50995 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50507 [Term] id: CHEBI:439329 name: (S)-fenfluramine def: "The S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects." [] synonym: "dexfenfluraminum" RELATED INN [ChemIDplus:] synonym: "dexfenfluramina" RELATED INN [ChemIDplus:] synonym: "dexfenfluramine" RELATED INN [ChemIDplus:] synonym: "(S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" RELATED [ChEBI:] synonym: "(S)-fenfluramine" EXACT [ChemIDplus:] synonym: "dextrofenfluramine" RELATED [ChEBI:] synonym: "d-N-ethyl-alpha-methyl-m-trifluoromethylphenethylamine" RELATED [ChemIDplus:] synonym: "(+)-fenfluramine" RELATED [ChemIDplus:] synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16F3N" RELATED FORMULA [ChEBI:] synonym: "CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBGIVFWFUFKIQN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16257207 "PubMed citation" xref: Beilstein:4783710 "Beilstein Registry Number" xref: KEGG DRUG:D07805 "KEGG DRUG" xref: DrugBank:DB01191 "DrugBank" xref: Patent:US3198834 "Patent" xref: ChemIDplus:3239-44-9 "CAS Registry Number" is_a: CHEBI:5000 relationship: has_role CHEBI:50507 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50949 relationship: is_enantiomer_of CHEBI:521051 [Term] id: CHEBI:521051 name: (R)-fenfluramine def: "The R-enantiomer of fenfluramine." [] synonym: "(R)-fenfluramine" RELATED INN [ChEBI:] synonym: "levofenfluraminum" RELATED INN [ChemIDplus:] synonym: "levofenfluramina" RELATED INN [ChemIDplus:] synonym: "(2R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "levofenfluramine" RELATED INN [ChemIDplus:] synonym: "(-)-fenfluramine" RELATED [ChEBI:] synonym: "(R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" RELATED [ChEBI:] synonym: "C12H16F3N" RELATED FORMULA [ChEBI:] synonym: "CCN[C@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBGIVFWFUFKIQN-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17870541 "PubMed citation" xref: Beilstein:4783711 "Beilstein Registry Number" xref: DrugBank:DB01191 "DrugBank" xref: Patent:US3198834 "Patent" xref: ChemIDplus:37577-24-5 "CAS Registry Number" is_a: CHEBI:5000 relationship: is_enantiomer_of CHEBI:439329 [Term] id: CHEBI:149226 name: fenoterol def: "5-(1-Hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction." [] synonym: "phenoterol" RELATED [DrugBank:] synonym: "5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol" RELATED [ChEMBL:] synonym: "fenoterolum" RELATED INN [ChemIDplus:] synonym: "1-(p-hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane" RELATED [ChemIDplus:] synonym: "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane" RELATED [ChemIDplus:] synonym: "fenoterol" RELATED INN [ChemIDplus:] synonym: "3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "C17H21NO4" RELATED FORMULA [ChEBI:] synonym: "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSLYOANBFKQKPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13392-18-2 "CAS Registry Number" xref: KEGG DRUG:13392-18-2 "CAS Registry Number" xref: ChEMBL:17845020 "PubMed citation" xref: KEGG DRUG:D04157 "KEGG DRUG" xref: Patent:US3341593 "Patent" xref: Reaxys:2157041 "Reaxys Registry Number" xref: DrugBank:DB01288 "DrugBank" xref: Patent:BE640433 "Patent" is_a: CHEBI:50995 is_a: CHEBI:35681 is_a: CHEBI:33853 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:35522 [Term] id: CHEBI:6121 name: ketamine alt_id: CHEBI:138833 def: "Cyclohexanone in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group." [] synonym: "2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone" RELATED [ChemIDplus:] synonym: "special K" RELATED [ChemIDplus:] synonym: "NMDA" RELATED [ChEBI:] synonym: "ketamine" RELATED INN [WHO MedNet:] synonym: "ketaminum" RELATED INN [ChemIDplus:] synonym: "Ketamine" EXACT [KEGG COMPOUND:] synonym: "(+-)-ketamine" RELATED [ChemIDplus:] synonym: "DL-ketamine" RELATED [ChEBI:] synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "ketamine" RELATED INN [ChemIDplus:] synonym: "ketamina" RELATED INN [WHO MedNet:] synonym: "dl-ketamine" RELATED [ChemIDplus:] synonym: "2-(methylamino)-2-(2-chlorophenyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone" RELATED [ChEMBL:] synonym: "KETAMINE" EXACT [ChEMBL:] synonym: "C13H16ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YQEZLKZALYSWHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6740-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C07525 "KEGG COMPOUND" xref: KEGG DRUG:D08098 "KEGG DRUG" xref: NIST Chemistry WebBook:100477-72-3 "CAS Registry Number" xref: DrugBank:DB01221 "DrugBank" xref: Patent:US3254124 "Patent" xref: Reaxys:2216965 "Reaxys Registry Number" xref: KEGG COMPOUND:6740-88-1 "CAS Registry Number" xref: Wikipedia:Ketamine "Wikipedia" xref: Patent:BE634208 "Patent" xref: ChEMBL:3783598 "PubMed citation" is_a: CHEBI:23482 is_a: CHEBI:36683 is_a: CHEBI:50995 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:50911 [Term] id: CHEBI:580604 name: (R)-ketamine def: "The R- (less active) enantiomer of ketamine." [] synonym: "(+)-ketamine" RELATED [ChEBI:] synonym: "(R)-(+)-ketamine" RELATED [ChEBI:] synonym: "(2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus:] synonym: "(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16ClNO" RELATED FORMULA [ChEBI:] synonym: "CN[C@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQEZLKZALYSWHR-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB1330878 "Patent" xref: Reaxys:6892977 "Reaxys Registry Number" xref: Patent:DE2062620 "Patent" is_a: CHEBI:6121 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:60797 relationship: is_enantiomer_of CHEBI:60799 [Term] id: CHEBI:60799 name: esketamine def: "The S- (more active) enantiomer of ketamine." [] synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus:] synonym: "(S)-ketamine" RELATED [ChemIDplus:] synonym: "(S)-(-)-ketamine" RELATED [ChemIDplus:] synonym: "(-)-ketamine" RELATED [ChemIDplus:] synonym: "esketamine" RELATED INN [ChemIDplus:] synonym: "C13H16ClNO" RELATED FORMULA [ChEBI:] synonym: "CN[C@@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQEZLKZALYSWHR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:490556 "ChEMBL COMPOUND" xref: DrugBank:DB01221 "DrugBank" xref: Reaxys:4295313 "Reaxys Registry Number" xref: KEGG DRUG:D07283 "KEGG DRUG" xref: KEGG DRUG:33643-46-8 "CAS Registry Number" xref: ChemIDplus:33643-46-8 "CAS Registry Number" is_a: CHEBI:6121 relationship: is_enantiomer_of CHEBI:580604 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:38877 [Term] id: CHEBI:60917 name: (2R,3S,2'R)-nadolol def: "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." [] synonym: "(2R,3S)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWPOSFSPZNDTMJ-YUELXQCFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:521105 "ChEMBL COMPOUND" xref: Reaxys:7518264 "Reaxys Registry Number" xref: CiteXplore:20945127 "PubMed citation" is_a: CHEBI:27136 is_a: CHEBI:50995 relationship: is_enantiomer_of CHEBI:60918 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 is_a: CHEBI:35618 [Term] id: CHEBI:7444 name: nadolol def: "Nadolol is a diastereoisomeric mixture consisting of equimolar amounts of the four possible 2,3-cis-isomers of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol." [] synonym: "2,3-cis-1,2,3,4-tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol" RELATED [ChemIDplus:] synonym: "1-(tert-butylamino)-3-[(5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy]-2-propanol" RELATED [ChEBI:] synonym: "rac-(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Solgol" RELATED BRAND_NAME [ChEBI:] synonym: "Corgard" RELATED BRAND_NAME [KEGG DRUG:] synonym: "nadolol" RELATED INN [ChemIDplus:] xref: ChemIDplus:42200-33-9 "CAS Registry Number" xref: DrugBank:DB01203 "DrugBank" xref: NIST Chemistry WebBook:42200-33-9 "CAS Registry Number" xref: Patent:DE2421549 "Patent" xref: KEGG DRUG:D00432 "KEGG DRUG" xref: Patent:US3935267 "Patent" xref: Beilstein:2508986 "Beilstein Registry Number" xref: Patent:DE2258995 "Patent" relationship: has_role CHEBI:35530 is_a: CHEBI:60915 relationship: has_part CHEBI:60917 relationship: has_part CHEBI:60918 relationship: has_part CHEBI:60920 relationship: has_part CHEBI:60922 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 [Term] id: CHEBI:60918 name: (2S,3R,2'S)-nadolol def: "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." [] synonym: "(2S,3R)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "SQ 12150" RELATED [ChemIDplus:] synonym: "C17H27NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWPOSFSPZNDTMJ-AEGPPILISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54933-35-6 "CAS Registry Number" xref: ChEMBL:997407 "ChEMBL COMPOUND" xref: Reaxys:7518265 "Reaxys Registry Number" is_a: CHEBI:27136 is_a: CHEBI:50995 relationship: is_enantiomer_of CHEBI:60917 is_a: CHEBI:35618 [Term] id: CHEBI:60920 name: (2S,3R,2'R)-nadolol def: "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." [] synonym: "(2S,3R)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWPOSFSPZNDTMJ-VHDGCEQUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7518267 "Reaxys Registry Number" is_a: CHEBI:27136 is_a: CHEBI:50995 relationship: is_enantiomer_of CHEBI:60922 is_a: CHEBI:35618 [Term] id: CHEBI:60922 name: (2R,3S,2'S)-nadolol def: "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." [] synonym: "(2R,3S)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWPOSFSPZNDTMJ-CFVMTHIKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7518264 "Reaxys Registry Number" xref: ChEMBL:521106 "ChEMBL COMPOUND" is_a: CHEBI:27136 is_a: CHEBI:50995 relationship: is_enantiomer_of CHEBI:60920 is_a: CHEBI:35618 [Term] id: CHEBI:48390 name: cinacalcet def: "A secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group." [] synonym: "CNC" RELATED [Patent:] synonym: "N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine" RELATED [ChemIDplus:] synonym: "Mimpara" RELATED BRAND_NAME [DrugBank:] synonym: "(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine" RELATED [Patent:] synonym: "cinacalcet" RELATED INN [ChemIDplus:] synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22F3N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDHAWDNDOKGFTD-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2007060645 "Patent" xref: CiteXplore:17652181 "PubMed citation" xref: Reaxys:10191346 "Reaxys Registry Number" xref: DrugBank:DB01012 "DrugBank" xref: ChEMBL:775235 "ChEMBL COMPOUND" xref: Patent:US6011068 "Patent" xref: KEGG DRUG:D03504 "KEGG DRUG" xref: Patent:US6211244 "Patent" xref: ChemIDplus:226256-56-0 "CAS Registry Number" xref: CiteXplore:16680561 "PubMed citation" xref: Wikipedia:Cinacalcet "Wikipedia" is_a: CHEBI:25477 is_a: CHEBI:37143 relationship: has_role CHEBI:48525 is_a: CHEBI:50995 relationship: has_role CHEBI:50183 [Term] id: CHEBI:9775 name: tubulosine def: "A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position." [] synonym: "Tubulosine" EXACT [KEGG COMPOUND:] synonym: "10,11-dimethoxytubulosan-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccc(O)cc32)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRVWIILYWSBUMC-PRUVNFMMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:772464 "Reaxys Registry Number" xref: CiteXplore:9834903 "PubMed citation" xref: CiteXplore:776609 "PubMed citation" xref: CiteXplore:15195303 "PubMed citation" xref: CiteXplore:1895202 "PubMed citation" xref: KEGG COMPOUND:2632-29-3 "CAS Registry Number" xref: ChemIDplus:2632-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C09248 "KEGG COMPOUND" xref: ChEMBL:565123 "ChEMBL COMPOUND" xref: CiteXplore:1982768 "PubMed citation" xref: Beilstein:772464 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36379 is_a: CHEBI:24921 is_a: CHEBI:50995 is_a: CHEBI:50996 is_a: CHEBI:60834 [Term] id: CHEBI:9036 name: sarpagine def: "An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17." [] synonym: "raupin" RELATED [ChemIDplus:] synonym: "Sarpagine" EXACT [KEGG COMPOUND:] synonym: "10,17-sarpagandiol" RELATED [ChemIDplus:] synonym: "sarpagan-10,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "sarpagine" EXACT [UniProt:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTVQHYQGTTVKDE-CCUKBNNFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:46792 "Reaxys Registry Number" xref: ChemIDplus:482-68-8 "CAS Registry Number" xref: MetaCyc:CPD-4243 "MetaCyc" xref: KEGG COMPOUND:482-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C09239 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 is_a: CHEBI:38958 is_a: CHEBI:50996 is_a: CHEBI:50995 is_a: CHEBI:33853 is_a: CHEBI:15734 [Term] id: CHEBI:16829 name: polyneuridine aldehyde alt_id: CHEBI:14858 alt_id: CHEBI:8311 def: "An alkaloid ester that has formula C21H22N2O3." [] synonym: "methyl 16-formylsarpagan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyneuridine aldehyde" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O3" RELATED FORMULA [ChEBI:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRJNQOSDCDNITN-QZQCDTMFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11632 "KEGG COMPOUND" is_a: CHEBI:38481 relationship: has_functional_parent CHEBI:9036 [Term] id: CHEBI:7621 name: norajmaline def: "An organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety." [] synonym: "norajmaline" EXACT [UniProt:] synonym: "Norajmaline" EXACT [KEGG COMPOUND:] synonym: "22-norajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIOAYNMZFIHQNS-DEKAJGEMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6471882 "PubMed citation" xref: MetaCyc:CPD-4241 "MetaCyc" xref: KEGG COMPOUND:C11810 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28462 is_a: CHEBI:50996 is_a: CHEBI:50995 is_a: CHEBI:35681 is_a: CHEBI:38958 is_a: CHEBI:35990 is_a: CHEBI:38101 [Term] id: CHEBI:17384 name: 17-O-acetylnorajmaline alt_id: CHEBI:29465 alt_id: CHEBI:780 alt_id: CHEBI:11335 def: "An acetate ester that has formula C21H26N2O3." [] synonym: "17-O-acetylnorajmaline" EXACT [UniProt:] synonym: "21alpha-hydroxy-22-norajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-O-Acetylnorajmaline" EXACT [KEGG COMPOUND:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAOXSMUPPRUEKF-VFHMDEBLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:7621 is_a: CHEBI:47622 [Term] id: CHEBI:63596 name: 5-[(1-phenylcyclohexyl)amino]pentanoic acid def: "A fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group." [] synonym: "5-Pchap" RELATED [ChemIDplus:] synonym: "5-(1-Phenylcyclohexylamino)valeric acid" RELATED [ChemIDplus:] synonym: "PCHP" RELATED [ChEBI:] synonym: "5-[N-(1'-phenylcyclohexyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "5-[(1-phenylcyclohexyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCNC1(CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZGZMLICFFEUIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:343834 "ChEMBL COMPOUND" xref: CiteXplore:8371148 "PubMed citation" xref: Reaxys:5282428 "Reaxys Registry Number" xref: ChemIDplus:77160-83-9 "CAS Registry Number" is_a: CHEBI:61697 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:50995 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63619 name: propafenone alt_id: CHEBI:8465 def: "A ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias." [] synonym: "2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone" RELATED [ChEBI:] synonym: "propafenone" RELATED INN [ChemIDplus:] synonym: "propafenona" RELATED INN [ChemIDplus:] synonym: "propafenonum" RELATED INN [ChemIDplus:] synonym: "1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone" RELATED [ChemIDplus:] synonym: "C21H27NO3" RELATED FORMULA [ChEBI:] synonym: "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2001431 "Patent" xref: Reaxys:2175182 "Reaxys Registry Number" xref: CiteXplore:8777484 "PubMed citation" xref: DrugBank:DB01182 "DrugBank" xref: KEGG DRUG:D08435 "KEGG DRUG" xref: ChemIDplus:54063-53-5 "CAS Registry Number" xref: Wikipedia:Propafenone "Wikipedia" xref: ChEMBL:127112 "ChEMBL COMPOUND" xref: KEGG COMPOUND:54063-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C07381 "KEGG COMPOUND" is_a: CHEBI:17087 is_a: CHEBI:50995 is_a: CHEBI:35681 relationship: has_role CHEBI:38070 relationship: is_conjugate_base_of CHEBI:63650 [Term] id: CHEBI:64019 name: 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] def: "A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group." [] synonym: "alpha,alpha'-(iminobismethylene)bis-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)" RELATED [ChemIDplus:] synonym: "1,1'-bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2,2'-iminodiethanol" RELATED [ChEBI:] synonym: "2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-(iminodimethylene)bis-(6-fluoro-2-chromanmethanol)" RELATED [ChEBI:] synonym: "1,1'-[bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)]-2,2'-iminodiethanol" RELATED [ChEBI:] synonym: "C22H25F2NO4" RELATED FORMULA [ChEBI:] synonym: "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHIRBRYDXPAMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8729344 "Reaxys Registry Number" xref: ChemIDplus:99200-09-6 "CAS Registry Number" xref: ChEMBL:127569 "ChEMBL COMPOUND" is_a: CHEBI:37143 is_a: CHEBI:50995 is_a: CHEBI:35681 is_a: CHEBI:23824 is_a: CHEBI:23230 [Term] id: CHEBI:64020 name: (1S,1'S)-2,2'-iminobis\{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol\} def: "A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration." [] synonym: "(R,S,S,S)-nebivolol" RELATED [ChEBI:] synonym: "l-nebivolol" RELATED [ChEBI:] synonym: "[2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dehydro-2H-1-benzopyran-2-methanol]" RELATED [ChEBI:] synonym: "(-)-SSSR-nebivolol" RELATED [ChEBI:] synonym: "C22H25F2NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHIRBRYDXPAMZ-YHDSQAASSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4789058 "Reaxys Registry Number" is_a: CHEBI:64019 relationship: is_enantiomer_of CHEBI:64021 [Term] id: CHEBI:64022 name: nebivolol def: "A racemate consisting of equal amounts of (R,S,S,S)-nebivolol and (S,R,R,R)-nebivolol. A cardioselective beta blocker, it has vasodilatory activity but lacks intrinsic sympathomimetic and membrane-stabilising activity. It is used as the hydrochloride salt for the management of hypertension, and as an adjunct to standard therapy in elderly patients with stable chronic heart failure." [] synonym: "nebivololum" RELATED INN [ChEBI:] synonym: "dl-nebivolol" RELATED [ChemIDplus:] synonym: "nebivolol" RELATED INN [ChemIDplus:] synonym: "(1RS,1'RS)-2,2'-iminobis{1-[(2RS,2'SR)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}" RELATED [ChEBI:] synonym: "(1RS,1'RS)-1,1'-[(2RS,2'SR)-bis(6-fluorochroman-2-yl)]-2,2'-iminodiethanol" RELATED [ChEBI:] xref: Patent:US4654362 "Patent" xref: CiteXplore:18078016 "PubMed citation" xref: Wikipedia:Nebivolol "Wikipedia" xref: CiteXplore:18221115 "PubMed citation" xref: CiteXplore:19443516 "PubMed citation" xref: Reaxys:4789059 "Reaxys Registry Number" xref: KEGG DRUG:D05127 "KEGG DRUG" xref: ChemIDplus:118457-14-0 "CAS Registry Number" xref: DrugBank:DB04861 "DrugBank" xref: CiteXplore:19815121 "PubMed citation" xref: CiteXplore:20620250 "PubMed citation" xref: CiteXplore:17661735 "PubMed citation" xref: CiteXplore:18083889 "PubMed citation" xref: CiteXplore:18786089 "PubMed citation" is_a: CHEBI:60911 relationship: has_part CHEBI:64020 relationship: has_part CHEBI:64021 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35674 [Term] id: CHEBI:64021 name: (1R,1'R)-2,2'-iminobis\{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol\} def: "A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration." [] synonym: "[2S,alphaR,2'R,alpha'R]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]" RELATED [ChEBI:] synonym: "(+)-RRRS-nebivolol" RELATED [ChEBI:] synonym: "d-nebivolol" RELATED [ChEBI:] synonym: "(S,R,R,R)-nebivolol" RELATED [ChEBI:] synonym: "(+)-(S,R,R,R)-nebivolol" RELATED [ChEBI:] synonym: "(S,R,R,R)-alpha,alpha'-[iminobis(methylene)]bis(6-fluoro-3H,4H-dihydro-2H-1-benzopyran-2-methanol)" RELATED [ChEBI:] synonym: "C22H25F2NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHIRBRYDXPAMZ-YHBROIRLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4789057 "Reaxys Registry Number" is_a: CHEBI:64019 relationship: is_enantiomer_of CHEBI:64020 [Term] id: CHEBI:64098 name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine def: "A benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist." [] synonym: "N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine" RELATED [ChemIDplus:] synonym: "(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan" RELATED [ChemIDplus:] synonym: "N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "WB4101" RELATED [ChemIDplus:] synonym: "(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane" RELATED [ChemIDplus:] synonym: "WB-4101" RELATED [ChemIDplus:] synonym: "WB 4101" RELATED [ChemIDplus:] synonym: "C19H23NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1OCCNCC1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GYSZUJHYXCZAKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4206776 "Reaxys Registry Number" xref: CiteXplore:21475142 "PubMed citation" xref: CiteXplore:21535246 "PubMed citation" xref: CiteXplore:19041301 "PubMed citation" xref: ChEMBL:133675 "ChEMBL COMPOUND" xref: CiteXplore:20862454 "PubMed citation" xref: CiteXplore:19114413 "PubMed citation" xref: CiteXplore:18850495 "PubMed citation" xref: CiteXplore:19686710 "PubMed citation" xref: CiteXplore:7901775 "PubMed citation" xref: CiteXplore:19463264 "PubMed citation" xref: CiteXplore:20554480 "PubMed citation" xref: CiteXplore:22179423 "PubMed citation" xref: CiteXplore:21219971 "PubMed citation" xref: CiteXplore:21146475 "PubMed citation" xref: CiteXplore:20450248 "PubMed citation" is_a: CHEBI:64096 is_a: CHEBI:50995 is_a: CHEBI:35618 relationship: has_role CHEBI:37890 relationship: is_conjugate_base_of CHEBI:64097 [Term] id: CHEBI:64117 name: (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin def: "A secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively)." [] synonym: "(+)-AJ 76" RELATED [ChEBI:] synonym: "AJ-76" RELATED [ChemIDplus:] synonym: "cis-(+)-5-methoxy-1-methyl-2-(propylamino)tetralin" RELATED [ChEBI:] synonym: "(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "AJ 76" RELATED [ChemIDplus:] synonym: "5-Methoxy-1-methyl-2-(n-propylamino)tetralin" RELATED [ChemIDplus:] synonym: "C15H23NO" RELATED FORMULA [ChEBI:] synonym: "CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGHLYBIUVOLKCV-SMDDNHRTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3133239 "PubMed citation" xref: CiteXplore:2615920 "PubMed citation" xref: CiteXplore:3562484 "PubMed citation" xref: CiteXplore:1686769 "PubMed citation" xref: CiteXplore:2073922 "PubMed citation" xref: CiteXplore:1589564 "PubMed citation" xref: CiteXplore:2397740 "PubMed citation" xref: CiteXplore:9928899 "PubMed citation" xref: ChEMBL:134600 "ChEMBL COMPOUND" xref: Reaxys:4745495 "Reaxys Registry Number" xref: ChemIDplus:85379-09-5 "CAS Registry Number" xref: CiteXplore:2880302 "PubMed citation" xref: CiteXplore:3792447 "PubMed citation" xref: CiteXplore:8739839 "PubMed citation" xref: CiteXplore:8374772 "PubMed citation" xref: CiteXplore:8103459 "PubMed citation" xref: CiteXplore:1867840 "PubMed citation" xref: CiteXplore:9765337 "PubMed citation" is_a: CHEBI:36786 relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:50995 relationship: has_role CHEBI:48561 relationship: is_conjugate_base_of CHEBI:64118 [Term] id: CHEBI:4393 name: (-)-demecolcine def: "A secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic." [] synonym: "(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "demecolcine" RELATED INN [ChemIDplus:] synonym: "(-)-colchamine" RELATED [ChemIDplus:] synonym: "N-methyl-N-desacetylcolchicine" RELATED [ChemIDplus:] synonym: "Colcemid" RELATED [KEGG COMPOUND:] synonym: "N-methyl-N-deacetylcolchicine" RELATED [ChemIDplus:] synonym: "N-desacetyl-N-methylcolchicine" RELATED [ChemIDplus:] synonym: "Santavy's substance F" RELATED [ChemIDplus:] synonym: "Reichstein's F" RELATED [ChemIDplus:] synonym: "demecolcina" RELATED INN [ChemIDplus:] synonym: "demecolcinum" RELATED INN [ChemIDplus:] synonym: "N-deacetyl-N-methylcolchicine" RELATED [ChemIDplus:] synonym: "C21H25NO5" RELATED FORMULA [ChEBI:] synonym: "CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJPGOLRFBJNIW-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:477-30-5 "CAS Registry Number" xref: CiteXplore:7887202 "PubMed citation" xref: CiteXplore:2977921 "PubMed citation" xref: CiteXplore:20082301 "PubMed citation" xref: ChEMBL:238150 "ChEMBL COMPOUND" xref: CiteXplore:22394737 "PubMed citation" xref: CiteXplore:1061646 "PubMed citation" xref: Wikipedia:Demecolcine "Wikipedia" xref: KEGG COMPOUND:C11250 "KEGG COMPOUND" xref: ChemIDplus:477-30-5 "CAS Registry Number" xref: Reaxys:2822892 "Reaxys Registry Number" xref: Patent:DE936268 "Patent" xref: CiteXplore:7237451 "PubMed citation" xref: CiteXplore:7720099 "PubMed citation" xref: CiteXplore:2329167 "PubMed citation" is_a: CHEBI:22315 is_a: CHEBI:50995 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:61951 [Term] id: CHEBI:9123 name: sertraline def: "A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder." [] synonym: "sertralinum" RELATED INN [ChemIDplus:] synonym: "sertralina" RELATED INN [ChemIDplus:] synonym: "CP 51974" RELATED [NIST Chemistry WebBook:] synonym: "cis-(+)-sertraline" RELATED [ChEBI:] synonym: "(1S,4S)-sertraline" RELATED [ChemIDplus:] synonym: "(+)-sertraline" RELATED [ChEBI:] synonym: "Sertraline" EXACT [KEGG COMPOUND:] synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "sertraline" RELATED INN [ChemIDplus:] synonym: "(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine" RELATED [ChemIDplus:] synonym: "C17H17Cl2N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02360 "KEGG DRUG" xref: DrugBank:DB01104 "DrugBank" xref: ChemIDplus:5753709 "Beilstein Registry Number" xref: HMDB:HMDB05010 "HMDB" xref: KEGG COMPOUND:C07246 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79617-96-2 "CAS Registry Number" xref: ChemIDplus:79617-96-2 "CAS Registry Number" xref: KEGG COMPOUND:79617-96-2 "CAS Registry Number" xref: CiteXplore:21823671 "PubMed citation" xref: Reaxys:5753709 "Reaxys Registry Number" xref: CiteXplore:19502000 "PubMed citation" xref: Wikipedia:Sertraline "Wikipedia" xref: Patent:US4536518 "Patent" xref: ChEMBL:153616 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:36786 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50949 relationship: is_conjugate_base_of CHEBI:64214 is_a: CHEBI:36683 is_a: CHEBI:50995 [Term] id: CHEBI:64317 name: isoprenaline def: "A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders." [] synonym: "isopropyl noradrenaline" RELATED [ChemIDplus:] synonym: "1-(3,4-dihydroxyphenyl)-2-isopropylaminoethanol" RELATED [ChemIDplus:] synonym: "N-isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "isoprenaline" RELATED INN [KEGG DRUG:] synonym: "isoprenalinum" RELATED INN [ChemIDplus:] synonym: "N-isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "(+-)-isoprenaline" RELATED [ChemIDplus:] synonym: "isoprenaline" RELATED INN [WHO MedNet:] synonym: "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-isoproterenol" RELATED [ChemIDplus:] synonym: "N-isopropylnorepinephrine" RELATED [ChemIDplus:] synonym: "isoprenalina" RELATED INN [ChemIDplus:] synonym: "alpha-(isopropylaminomethyl)protocatechuyl alcohol" RELATED [ChemIDplus:] synonym: "isoproterenol" RELATED [ChemIDplus:] synonym: "1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanol" RELATED [ChemIDplus:] synonym: "C11H17NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2213857 "Reaxys Registry Number" xref: NIST Chemistry WebBook:7683-59-2 "CAS Registry Number" xref: Patent:US2308232 "Patent" xref: KEGG DRUG:D08090 "KEGG DRUG" xref: DrugBank:DB01064 "DrugBank" xref: ChEMBL:101994 "ChEMBL COMPOUND" xref: ChemIDplus:7683-59-2 "CAS Registry Number" xref: KEGG DRUG:7683-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C07056 "KEGG COMPOUND" xref: Wikipedia:Isoprenaline "Wikipedia" xref: Patent:DE723278 "Patent" relationship: has_role CHEBI:35524 is_a: CHEBI:33566 is_a: CHEBI:50995 is_a: CHEBI:35681 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:38147 [Term] id: CHEBI:3576 name: chanoclavine-I def: "An organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide." [] synonym: "(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "chanoclavin-I" RELATED [ChemIDplus:] synonym: "chanoclavine" RELATED [ChemIDplus:] synonym: "C16H20N2O" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)CO)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAHHMCVYMGARBT-HEESEWQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5588727 "PubMed citation" xref: CiteXplore:20102147 "PubMed citation" xref: KEGG COMPOUND:2390-99-0 "CAS Registry Number" xref: CiteXplore:447932 "PubMed citation" xref: Reaxys:28050 "Reaxys Registry Number" xref: CiteXplore:20118373 "PubMed citation" xref: ChemIDplus:2390-99-0 "CAS Registry Number" xref: MetaCyc:CPD-12356 "MetaCyc" xref: CiteXplore:20039019 "PubMed citation" xref: CiteXplore:20435769 "PubMed citation" xref: KEGG COMPOUND:C09131 "KEGG COMPOUND" is_a: CHEBI:23943 is_a: CHEBI:38111 is_a: CHEBI:50995 is_a: CHEBI:15734 is_a: CHEBI:51959 [Term] id: CHEBI:64429 name: chanoclavine-I aldehyde def: "An enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde." [] synonym: "(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)C=O)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFKPUSAZRRAPSC-HEESEWQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20102147 "PubMed citation" xref: Reaxys:20087508 "Reaxys Registry Number" xref: CiteXplore:20526482 "PubMed citation" xref: CiteXplore:20039019 "PubMed citation" xref: CiteXplore:20435769 "PubMed citation" xref: CiteXplore:21898587 "PubMed citation" xref: CiteXplore:21494745 "PubMed citation" is_a: CHEBI:51688 relationship: has_functional_parent CHEBI:3576 is_a: CHEBI:51959 is_a: CHEBI:50995 is_a: CHEBI:23943 [Term] id: CHEBI:50996 name: tertiary amino compound def: "A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups." [] synonym: "tertiary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:39048 name: ADA relationship: has_role CHEBI:39011 is_a: CHEBI:50996 [Term] id: CHEBI:39049 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) def: "A ADA that has formula C6H9N2O5." [] synonym: "hydrogen 2,2'-[(2-amino-2-oxoethyl)imino]diacetate" RELATED [IUPAC:] synonym: "[(2-amino-2-oxoethyl)(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328663 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:43960 relationship: is_conjugate_acid_of CHEBI:39050 [Term] id: CHEBI:39050 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) def: "A ADA that has formula C6H8N2O5." [] synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:603003 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:39049 relationship: is_conjugate_acid_of CHEBI:39051 [Term] id: CHEBI:39051 name: 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) def: "A ADA that has formula C6H7N2O5." [] synonym: "2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPSCJHDCRNNKMJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1064825 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:39050 [Term] id: CHEBI:6441 name: levacetylmethadol def: "An acetate ester that has formula C23H31NO2." [] synonym: "Levomethadyl" RELATED [ChemIDplus:] synonym: "levacetylmethadolum" RELATED INN [DrugBank:] synonym: "LAAM" RELATED [ChemIDplus:] synonym: "(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate" RELATED [IUPAC:] synonym: "levacetylmethadol" RELATED INN [KEGG DRUG:] synonym: "(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-Acetylmethadol" RELATED [ChemIDplus:] synonym: "Orlaam" RELATED BRAND_NAME [DrugBank:] synonym: "levacetilmetadol" RELATED INN [DrugBank:] synonym: "1-alpha-Acetylmethadol" RELATED [ChemIDplus:] synonym: "Levacetylmethadol" EXACT [ChemIDplus:] synonym: "Levomethadyl acetate" RELATED [KEGG COMPOUND:] synonym: "C23H31NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1477-40-3 "CAS Registry Number" xref: ChemIDplus:1477-40-3 "CAS Registry Number" xref: Wikipedia:Levomethadyl_Acetate "Wikipedia" xref: ChEMBL:521070 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08012 "KEGG COMPOUND" xref: KEGG DRUG:D04716 "KEGG DRUG" xref: DrugBank:DB01227 "DrugBank" relationship: has_role CHEBI:35482 relationship: has_role CHEBI:50137 is_a: CHEBI:47622 is_a: CHEBI:50996 [Term] id: CHEBI:3112 name: biperiden alt_id: CHEBI:251063 def: "N-Propylpiperidine in which the methyl hydrogens are substituted by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." [] synonym: "biperidene" RELATED INN [ChemIDplus:] synonym: "biperideno" RELATED INN [ChemIDplus:] synonym: "biperidenum" RELATED INN [ChemIDplus:] synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-5-norbornen-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "biperiden" RELATED INN [ChemIDplus:] synonym: "alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol" RELATED [ChEMBL:] synonym: "C21H29NO" RELATED FORMULA [ChEBI:] synonym: "OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07941 "KEGG COMPOUND" xref: DrugBank:DB00810 "DrugBank" xref: Wikipedia:Biperiden "Wikipedia" xref: Beilstein:290038 "Beilstein Registry Number" xref: NIST Chemistry WebBook:514-65-8 "CAS Registry Number" xref: Patent:US2789110 "Patent" xref: KEGG DRUG:D00779 "KEGG DRUG" xref: ChemIDplus:514-65-8 "CAS Registry Number" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:50996 is_a: CHEBI:26878 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:48407 [Term] id: CHEBI:3048 name: benzatropine alt_id: CHEBI:661238 def: "Tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." [] synonym: "3alpha-(diphenylmethoxy)tropane" RELATED [ChEBI:] synonym: "tropine benzohydryl ether" RELATED [NIST Chemistry WebBook:] synonym: "benzatropinum" RELATED INN [ChemIDplus:] synonym: "3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [ChEBI:] synonym: "3endo-benzhydryloxytropane" RELATED [ChEBI:] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "benzatropina" RELATED INN [ChemIDplus:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:] synonym: "benzatropine" RELATED INN [KEGG DRUG:] synonym: "Benztropine" RELATED [KEGG COMPOUND:] synonym: "benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether" RELATED [NIST Chemistry WebBook:] synonym: "C21H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775154 "ChEMBL COMPOUND" xref: Beilstein:90688 "Beilstein Registry Number" xref: KEGG COMPOUND:86-13-5 "CAS Registry Number" xref: KEGG DRUG:D07511 "KEGG DRUG" xref: ChemIDplus:86-13-5 "CAS Registry Number" xref: NIST Chemistry WebBook:86-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C06846 "KEGG COMPOUND" xref: Wikipedia:Benzatropine "Wikipedia" xref: Patent:US2595405 "Patent" xref: DrugBank:DB00245 "DrugBank" is_a: CHEBI:50996 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:50370 [Term] id: CHEBI:3398 name: carbinoxamine alt_id: CHEBI:166273 def: "2-(4-Chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease." [] synonym: "Carbinoxamine" EXACT [KEGG COMPOUND:] synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "(+-)-carbinoxamine" RELATED [ChemIDplus:] synonym: "carbinoxaminum" RELATED INN [ChemIDplus:] synonym: "carbinoxamine" RELATED INN [ChemIDplus:] synonym: "paracarbinoxamine" RELATED [ChemIDplus:] synonym: "carbinoxamina" RELATED INN [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "carbinoxamine base" RELATED [NIST Chemistry WebBook:] synonym: "{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine" RELATED [ChEMBL:] synonym: "C16H19ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:486-16-8 "CAS Registry Number" xref: DrugBank:DB00748 "DrugBank" xref: ChemIDplus:486-16-8 "CAS Registry Number" xref: Wikipedia:Carbinoxamine "Wikipedia" xref: KEGG DRUG:D07617 "KEGG DRUG" xref: Patent:US2800485 "Patent" xref: KEGG COMPOUND:C06871 "KEGG COMPOUND" xref: NIST Chemistry WebBook:486-16-8 "CAS Registry Number" xref: Beilstein:250475 "Beilstein Registry Number" xref: Patent:US2606195 "Patent" xref: ChEMBL:6094812 "PubMed citation" is_a: CHEBI:26421 is_a: CHEBI:36683 is_a: CHEBI:50996 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59328 name: (R)-carbinoxamine def: "The (R)- (inactive) enantiomer of carbinoxamine." [] synonym: "2-[(R)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "carbinoxaminum" RELATED INN [ChemIDplus:] synonym: "carbinoxamine" RELATED INN [ChemIDplus:] synonym: "(+)-carbinoxamine" RELATED [ChEBI:] synonym: "carbinoxamina" RELATED INN [ChemIDplus:] synonym: "(R)-(+)-carbinoxamine" RELATED [ChEBI:] synonym: "(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChEBI:] synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00748 "DrugBank" xref: Beilstein:11793648 "Beilstein Registry Number" xref: ChEMBL:1076703 "ChEMBL COMPOUND" is_a: CHEBI:3398 relationship: is_enantiomer_of CHEBI:59329 [Term] id: CHEBI:59329 name: (S)-carbinoxamine def: "The(S)- (active) enantiomer of carbinoxamine." [] synonym: "levocarbinoxamine" RELATED [ChEBI:] synonym: "rotoxaminum" RELATED [ChemIDplus:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "(S)-(-)-carbinoxamine" RELATED [ChEBI:] synonym: "rotoxamine" RELATED INN [KEGG DRUG:] synonym: "(-)-carbinoxamine" RELATED [ChEBI:] synonym: "rotoxamina" RELATED [ChemIDplus:] synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00748 "DrugBank" xref: KEGG DRUG:D05769 "KEGG DRUG" xref: ChEMBL:1219412 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:5560-77-0 "CAS Registry Number" xref: Beilstein:1541461 "Beilstein Registry Number" xref: ChemIDplus:5560-77-0 "CAS Registry Number" xref: Patent:GB905993 "Patent" is_a: CHEBI:3398 relationship: is_enantiomer_of CHEBI:59328 [Term] id: CHEBI:313639 name: profenamine def: "Phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease." [] synonym: "profenaminum" RELATED INN [ChemIDplus:] synonym: "10-[2-(diethylamino)-1-propyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-[2-(diethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "ethopropazine" RELATED [ChemIDplus:] synonym: "2-diethylamino-1-propyl-N-dibenzoparathiazine" RELATED [ChemIDplus:] synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "10-(2-diethylaminopropyl)phenothiazine" RELATED [ChemIDplus:] synonym: "10-[2-(diethylamino)-2-methylethyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "profenamina" RELATED INN [ChemIDplus:] synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "profenamine" RELATED INN [ChemIDplus:] synonym: "C19H24N2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOZDBSBBXSXLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08426 "KEGG DRUG" xref: DrugBank:DB00392 "DrugBank" xref: NIST Chemistry WebBook:522-00-9 "CAS Registry Number" xref: Wikipedia:Ethopropazine "Wikipedia" xref: Patent:US2607773 "Patent" xref: KEGG DRUG:522-00-9 "CAS Registry Number" xref: ChemIDplus:522-00-9 "CAS Registry Number" is_a: CHEBI:38093 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:37887 is_a: CHEBI:50996 [Term] id: CHEBI:60348 name: (R)-profenamine def: "The (R)-enantiomer of profenamine." [] synonym: "profenaminum" RELATED INN [ChEBI:] synonym: "(R)-ethopropazine" RELATED [ChEBI:] synonym: "profenamina" RELATED INN [ChEBI:] synonym: "(2R)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "profenamine" RELATED INN [ChEBI:] synonym: "(alphaR)-N,N-diethyl-alpha-methyl-10H-phenothiazine" RELATED [ChEBI:] synonym: "C19H24N2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOZDBSBBXSXLB-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00392 "DrugBank" is_a: CHEBI:313639 relationship: is_enantiomer_of CHEBI:60349 [Term] id: CHEBI:60349 name: (S)-profenamine def: "The (S)-enantiomer of profenamine." [] synonym: "(S)-ethopropazine" RELATED [ChEBI:] synonym: "profenaminum" RELATED INN [ChEBI:] synonym: "(2S)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "profenamina" RELATED INN [ChEBI:] synonym: "profenamine" RELATED INN [ChEBI:] synonym: "(alphaS)-N,N-diethyl-alpha-methyl-10H-phenothiazine" RELATED [ChEBI:] synonym: "C19H24N2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOZDBSBBXSXLB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00392 "DrugBank" xref: ChEMBL:1018767 "ChEMBL COMPOUND" is_a: CHEBI:313639 relationship: is_enantiomer_of CHEBI:60348 [Term] id: CHEBI:9242 name: spiroxamine alt_id: CHEBI:546779 def: "The spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes." [] synonym: "8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine" RELATED [ChEBI:] synonym: "Impulse" RELATED BRAND_NAME [ChEBI:] synonym: "Prosper" RELATED BRAND_NAME [ChEBI:] synonym: "Spiroxamine" EXACT [KEGG COMPOUND:] synonym: "N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "KWG4168" RELATED [KEGG COMPOUND:] synonym: "(8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine" RELATED [ChEMBL:] synonym: "C18H35NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUYXTUJWRLOUCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE3735555 "Patent" xref: Patent:US4851405 "Patent" xref: KEGG COMPOUND:C11124 "KEGG COMPOUND" xref: ChemIDplus:118134-30-8 "CAS Registry Number" xref: KEGG COMPOUND:118134-30-8 "CAS Registry Number" xref: CiteXplore:16366700 "PubMed citation" xref: ChEMBL:17804411 "PubMed citation" is_a: CHEBI:39430 is_a: CHEBI:50996 relationship: has_role CHEBI:33286 is_a: CHEBI:59779 relationship: has_role CHEBI:60545 [Term] id: CHEBI:7789 name: orphenadrine alt_id: CHEBI:177779 def: "A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol." [] synonym: "Orphenadrine" EXACT [KEGG COMPOUND:] synonym: "orfenadrina" RELATED INN [ChemIDplus:] synonym: "phenyl-o-tolylmethyl dimethyaminoethyl ether" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(phenyl-o-tolylmethoxy)ethyldimethylamine" RELATED [ChemIDplus:] synonym: "o-methyldiphenhydramine" RELATED [ChemIDplus:] synonym: "orphenadrinum" RELATED INN [ChemIDplus:] synonym: "o-monomethyldiphenhydramine" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl 2-methylbenzhydryl ether" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine" RELATED [NIST Chemistry WebBook:] synonym: "orphenadrine" RELATED INN [ChemIDplus:] synonym: "N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine" RELATED [ChemIDplus:] synonym: "2-methyldiphenhydramine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine" RELATED [ChEMBL:] synonym: "ORPHENADRINE" EXACT [ChEMBL:] synonym: "Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine" RELATED [ChEMBL:] synonym: "C18H23NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01173 "DrugBank" xref: NIST Chemistry WebBook:83-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C07935 "KEGG COMPOUND" xref: Patent:US2991225 "Patent" xref: Wikipedia:Orphenadrine "Wikipedia" xref: ChemIDplus:83-98-7 "CAS Registry Number" xref: Patent:US2567351 "Patent" xref: KEGG COMPOUND:83-98-7 "CAS Registry Number" xref: Reaxys:1885151 "Reaxys Registry Number" xref: KEGG DRUG:D08305 "KEGG DRUG" is_a: CHEBI:50996 is_a: CHEBI:25698 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48876 [Term] id: CHEBI:9947 name: veracevine def: "A cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions." [] synonym: "4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-" RELATED [KEGG COMPOUND:] synonym: "Protocevine" RELATED [ChemIDplus:] synonym: "Protocevin" RELATED [ChemIDplus:] synonym: "Veracevine" EXACT [KEGG COMPOUND:] synonym: "Veracevin" RELATED [ChemIDplus:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHXYVMEVBEFAL-XXFAKQOHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5876-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C10828 "KEGG COMPOUND" xref: Reaxys:99117 "Reaxys Registry Number" xref: CiteXplore:IND92029567 "Agricola citation" xref: ChemIDplus:5876-23-3 "CAS Registry Number" xref: Beilstein:99117 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35651 is_a: CHEBI:59780 is_a: CHEBI:22315 is_a: CHEBI:62610 is_a: CHEBI:50996 is_a: CHEBI:26878 is_a: CHEBI:35681 relationship: has_role CHEBI:24852 [Term] id: CHEBI:16060 name: 10-deoxysarpagine alt_id: CHEBI:11301 alt_id: CHEBI:696 def: "An indole alkaloid that is sarpagan bearing a hydroxy group at position 17." [] synonym: "sarpagan-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-deoxysarpagine" EXACT [UniProt:] synonym: "Sarpagan-17-ol" RELATED [KEGG COMPOUND:] synonym: "10-Deoxysarpagine" EXACT [KEGG COMPOUND:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTDUGOBAOLMED-HDFJDURCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:604-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C11635 "KEGG COMPOUND" is_a: CHEBI:38958 is_a: CHEBI:15734 is_a: CHEBI:50996 relationship: has_functional_parent CHEBI:36312 [Term] id: CHEBI:7853 name: oxyacanthine def: "A macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position." [] synonym: "Oxyacanthine" EXACT [KEGG COMPOUND:] synonym: "6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "oxycanthine" RELATED [ChemIDplus:] synonym: "vinetine" RELATED [ChEBI:] synonym: "C37H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGNHIFJNOKGSKI-WDYNHAJCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:78855 "Reaxys Registry Number" xref: ChEMBL:623131 "ChEMBL COMPOUND" xref: KEGG COMPOUND:548-40-3 "CAS Registry Number" xref: ChemIDplus:548-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C09598 "KEGG COMPOUND" xref: Beilstein:78855 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36323 is_a: CHEBI:51026 is_a: CHEBI:24922 is_a: CHEBI:50996 is_a: CHEBI:33853 is_a: CHEBI:22750 [Term] id: CHEBI:7849 name: oxolucidine B def: "An organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group." [] synonym: "Oxolucidine B" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aS,5R,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-4a-hydroxy-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "Serratanine B" RELATED [KEGG COMPOUND:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRIZONDFXOOWTA-MREYPERPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10731030 "PubMed citation" xref: Reaxys:8600822 "Reaxys Registry Number" xref: KEGG COMPOUND:71384-25-3 "CAS Registry Number" xref: CiteXplore:15565253 "PubMed citation" xref: ChemIDplus:71384-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C09891 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6556 is_a: CHEBI:38101 is_a: CHEBI:26878 is_a: CHEBI:50996 is_a: CHEBI:47009 [Term] id: CHEBI:6556 name: lucidine B def: "A decahydroquinoline alkaloid that has formula C30H49N3O." [] synonym: "Serratanine" RELATED [KEGG COMPOUND:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aR,5S,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "Serratanine A" RELATED [ChemIDplus:] synonym: "Lucidine B" EXACT [KEGG COMPOUND:] synonym: "(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H49N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGALAVFQYJOLRQ-XLMCSZFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10731030 "PubMed citation" xref: KEGG COMPOUND:C09869 "KEGG COMPOUND" xref: KEGG COMPOUND:71384-23-1 "CAS Registry Number" xref: Reaxys:8599849 "Reaxys Registry Number" xref: ChemIDplus:71384-23-1 "CAS Registry Number" is_a: CHEBI:47009 is_a: CHEBI:38101 is_a: CHEBI:50996 [Term] id: CHEBI:6113 name: karakoline def: "An organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively." [] synonym: "Karakoline" EXACT [KEGG COMPOUND:] synonym: "Karacoline" RELATED [ChemIDplus:] synonym: "Carmichaeline" RELATED [ChemIDplus:] synonym: "Carmicheline" RELATED [ChemIDplus:] synonym: "Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H35NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKQZUYOVMYOFIT-VHNBHZRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:39089-30-0 "CAS Registry Number" xref: KEGG COMPOUND:C08693 "KEGG COMPOUND" xref: ChemIDplus:39089-30-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:50996 is_a: CHEBI:26878 is_a: CHEBI:35681 relationship: has_role CHEBI:38231 is_a: CHEBI:22315 is_a: CHEBI:38101 is_a: CHEBI:35990 [Term] id: CHEBI:5568 name: guattegaumerine def: "An aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another." [] synonym: "Dauriciline" RELATED [ChemIDplus:] synonym: "(-)-N,N-dimethyllindoldhamine" RELATED [ChEBI:] synonym: "7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-" RELATED [ChemIDplus:] synonym: "Guattegaumerine" EXACT [KEGG COMPOUND:] synonym: "7,7'-Demethyldauricine" RELATED [ChemIDplus:] synonym: "(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDABVSXGAMFQQH-LOYHVIPDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1523406 "Reaxys Registry Number" xref: Beilstein:1523406 "Beilstein Registry Number" xref: ChemIDplus:21446-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06511 "KEGG COMPOUND" xref: CiteXplore:3575505 "PubMed citation" xref: CiteXplore:19015976 "PubMed citation" xref: CiteXplore:17405005 "PubMed citation" relationship: has_functional_parent CHEBI:4331 is_a: CHEBI:33853 is_a: CHEBI:50996 is_a: CHEBI:22750 is_a: CHEBI:35618 [Term] id: CHEBI:17104 name: 6-hydroxyprotopine alt_id: CHEBI:12220 alt_id: CHEBI:20732 alt_id: CHEBI:2201 def: "A dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position." [] synonym: "6-hydroxy-7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "10-hydroxyprotopine" RELATED [IUBMB:] synonym: "6-Hydroxyprotopine" EXACT [KEGG COMPOUND:] synonym: "C20H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZCXUNTBXMAPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05190 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16415 is_a: CHEBI:38608 is_a: CHEBI:50996 [Term] id: CHEBI:50154 name: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane def: "A nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group." [] synonym: "DETA NONOate" RELATED [ChemIDplus:] synonym: "NOC-18" RELATED [ChemIDplus:] synonym: "diethylenetriamine NONOate" RELATED [ChEBI:] synonym: "1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(hydroxynitrosohydrazino)bis-ethanamine" RELATED [ChemIDplus:] synonym: "C4H13N5O2" RELATED FORMULA [ChEBI:] synonym: "NCCN(CCN)N(O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMRRJTFDJAVRMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19785659 "PubMed citation" xref: CiteXplore:10471084 "PubMed citation" xref: CiteXplore:16378139 "PubMed citation" xref: CiteXplore:12924710 "PubMed citation" xref: Beilstein:8139626 "Beilstein Registry Number" xref: Reaxys:8139626 "Reaxys Registry Number" xref: CiteXplore:20173509 "PubMed citation" xref: ChEMBL:744582 "ChEMBL COMPOUND" xref: CiteXplore:18512047 "PubMed citation" xref: ChemIDplus:146724-94-9 "CAS Registry Number" xref: CiteXplore:19935078 "PubMed citation" relationship: has_parent_hydride CHEBI:50155 is_a: CHEBI:50996 relationship: has_role CHEBI:50566 is_a: CHEBI:35800 [Term] id: CHEBI:4387 name: deltaline def: "An organic polycyclic compound that has formula C27H41NO8." [] synonym: "20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eldeline" RELATED [ChemIDplus:] synonym: "Deltamine 6-acetate" RELATED [ChemIDplus:] synonym: "Deltaline" EXACT [KEGG COMPOUND:] synonym: "Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Delphelatine" RELATED [ChemIDplus:] synonym: "C27H41NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTTPWCNKTMQMTE-DZZCPBQSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08679 "KEGG COMPOUND" xref: CiteXplore:21523103 "PubMed citation" xref: CiteXplore:19566479 "PubMed citation" xref: KEGG COMPOUND:6836-11-9 "CAS Registry Number" xref: ChemIDplus:6836-11-9 "CAS Registry Number" xref: Reaxys:67504 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:23847 is_a: CHEBI:26878 is_a: CHEBI:50996 is_a: CHEBI:47622 is_a: CHEBI:59770 is_a: CHEBI:51958 [Term] id: CHEBI:53208 name: S-2-(dimethylamino)ethyl thiosulfate def: "An S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group." [] synonym: "Dimethylaminoethanethiol S-sulfate" RELATED [ChemIDplus:] synonym: "S-[2-(dimethylamino)ethyl] hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(dimethylamino)ethyl] hydrogen thiosulfate" RELATED [ChEBI:] synonym: "C4H11NO3S2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=RRJZGRCYRQRMEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14013-30-0 "CAS Registry Number" xref: ChEMBL:1221087 "ChEMBL COMPOUND" xref: CiteXplore:22043012 "PubMed citation" xref: Beilstein:1767088 "Beilstein Registry Number" xref: Reaxys:1767088 "Reaxys Registry Number" is_a: CHEBI:29289 is_a: CHEBI:50996 [Term] id: CHEBI:63595 name: 5-\{N-[4-(4-cyanostyryl)phenyl]-N-methylamino\}pentanoic acid def: "A tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group." [] synonym: "5-[{4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl}(methyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O2/c1-23(15-3-2-4-21(24)25)20-13-11-18(12-14-20)6-5-17-7-9-19(16-22)10-8-17/h5-14H,2-4,15H2,1H3,(H,24,25)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJVNDTIARCDQHR-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17089439 "PubMed citation" xref: Reaxys:10700840 "Reaxys Registry Number" is_a: CHEBI:25384 is_a: CHEBI:50996 is_a: CHEBI:18379 [Term] id: CHEBI:63988 name: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol def: "A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo." [] synonym: "SK&F 77434" RELATED [ChemIDplus:] synonym: "N-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine" RELATED [ChEBI:] synonym: "3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" RELATED [IUPAC:] synonym: "3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine" RELATED [ChemIDplus:] synonym: "1-phenyl-3-prop-2-en-1-yl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "SKF 77434" RELATED [ChEBI:] synonym: "Skf-77434" RELATED [ChemIDplus:] synonym: "C19H21NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVZVXIRYFENV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104422-04-0 "CAS Registry Number" xref: Reaxys:1546935 "Reaxys Registry Number" xref: ChEMBL:150232 "ChEMBL COMPOUND" xref: Wikipedia:SKF-77434 "Wikipedia" is_a: CHEBI:35676 is_a: CHEBI:33566 relationship: has_role CHEBI:51065 relationship: is_conjugate_acid_of CHEBI:63987 is_a: CHEBI:50996 [Term] id: CHEBI:64001 name: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol def: "A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine." [] synonym: "3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine" RELATED [ChemIDplus:] synonym: "SK&F 83959" RELATED [ChemIDplus:] synonym: "6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "SKF 83959" RELATED [ChEBI:] synonym: "C18H20ClNO2" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXMYTVOBSFOHAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80751-85-5 "CAS Registry Number" xref: Reaxys:1549255 "Reaxys Registry Number" xref: ChEMBL:669270 "ChEMBL COMPOUND" is_a: CHEBI:35676 is_a: CHEBI:33566 is_a: CHEBI:50996 is_a: CHEBI:36683 relationship: has_role CHEBI:51065 relationship: is_conjugate_acid_of CHEBI:64000 [Term] id: CHEBI:64004 name: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol def: "A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys." [] synonym: "SKF 83822" RELATED [ChEBI:] synonym: "SK&F 83822" RELATED [ChEBI:] synonym: "6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" RELATED [IUPAC:] synonym: "SK and F 83822" RELATED [ChEBI:] synonym: "C20H22ClNO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HLNOXCRCYMOMLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4192872 "Patent" xref: ChEMBL:770111 "ChEMBL COMPOUND" xref: Reaxys:1551889 "Reaxys Registry Number" is_a: CHEBI:35676 is_a: CHEBI:33566 is_a: CHEBI:36683 is_a: CHEBI:50996 relationship: has_role CHEBI:51065 relationship: is_conjugate_acid_of CHEBI:64003 [Term] id: CHEBI:64028 name: 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one def: "A benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7." [] synonym: "2-oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine" RELATED [ChEBI:] synonym: "1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one" RELATED [ChEBI:] synonym: "2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine" RELATED [ChEBI:] synonym: "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MKJIEFSOBYUXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:293281 "ChEMBL COMPOUND" xref: Reaxys:309381 "Reaxys Registry Number" is_a: CHEBI:64027 is_a: CHEBI:3992 is_a: CHEBI:50996 [Term] id: CHEBI:64029 name: (3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one def: "A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have R configuration." [] synonym: "(3R,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one" RELATED [ChEBI:] synonym: "(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one" RELATED [ChEBI:] synonym: "(+)-tetrabenazine" RELATED [ChEBI:] synonym: "(+)-Ro 1-9569" RELATED [ChEBI:] synonym: "C19H27NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKJIEFSOBYUXJB-GDBMZVCRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:18336520 "Reaxys Registry Number" xref: ChEMBL:192302 "ChEMBL COMPOUND" is_a: CHEBI:64028 relationship: is_enantiomer_of CHEBI:64030 [Term] id: CHEBI:9467 name: tetrabenazine def: "A racemate consisting of equal amounts of (3R,11bR)- and (3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one. An adrenergic uptake inhibitor, it was formerly used as an antipsychotic, but it is now used mainly for the treatment of various movement disorders including chorea, ballism, dystonias, and tardive dyskinesia." [] synonym: "tetrabenazina" RELATED INN [ChemIDplus:] synonym: "tetrabenazinum" RELATED INN [ChemIDplus:] synonym: "1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "tetrabenazine" RELATED INN [ChemIDplus:] synonym: "1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one" RELATED [ChemIDplus:] synonym: "Xenazine" RELATED BRAND_NAME [DrugBank:] synonym: "Tetrabenazine" EXACT [KEGG COMPOUND:] synonym: "Ro 1-9569" RELATED [ChemIDplus:] synonym: "Nitoman" RELATED BRAND_NAME [DrugBank:] synonym: "2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine" RELATED [ChemIDplus:] synonym: "TBZ" RELATED [ChEBI:] synonym: "rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one" EXACT IUPAC_NAME [IUPAC:] xref: KEGG DRUG:D08575 "KEGG DRUG" xref: DrugBank:DB04844 "DrugBank" xref: CiteXplore:19929707 "PubMed citation" xref: Wikipedia:Tetrabenazine "Wikipedia" xref: KEGG COMPOUND:58-46-8 "CAS Registry Number" xref: CiteXplore:20442355 "PubMed citation" xref: Reaxys:9356999 "Reaxys Registry Number" xref: CiteXplore:21487088 "PubMed citation" xref: NIST Chemistry WebBook:58-46-8 "CAS Registry Number" xref: CiteXplore:9040721 "PubMed citation" xref: CiteXplore:10686169 "PubMed citation" xref: KEGG COMPOUND:C11168 "KEGG COMPOUND" xref: Patent:US2830993 "Patent" xref: ChemIDplus:58-46-8 "CAS Registry Number" xref: CiteXplore:20869622 "PubMed citation" is_a: CHEBI:60911 relationship: has_part CHEBI:64029 relationship: has_part CHEBI:64030 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:35640 [Term] id: CHEBI:64030 name: (3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one def: "A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration." [] synonym: "(3S,11bS)-tetrabenazine" RELATED [ChEBI:] synonym: "(S,S)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one" RELATED [ChEBI:] synonym: "(-)-Ro 1-9569" RELATED [ChEBI:] synonym: "(-)-tetrabenazine" RELATED [ChEBI:] synonym: "(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKJIEFSOBYUXJB-HOCLYGCPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:18336519 "Reaxys Registry Number" xref: ChEMBL:592622 "ChEMBL COMPOUND" is_a: CHEBI:64028 relationship: is_enantiomer_of CHEBI:64029 [Term] id: CHEBI:64089 name: vanoxerine def: "An N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration." [] synonym: "GBR12909" RELATED [ChEBI:] synonym: "vanoxerina" RELATED INN [ChemIDplus:] synonym: "vanoxerine" RELATED INN [ChemIDplus:] synonym: "GBR 12909" RELATED [ChEBI:] synonym: "vanoxerinum" RELATED INN [ChemIDplus:] synonym: "1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H32F2N2O" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NAUWTFJOPJWYOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Vanoxerine "Wikipedia" xref: CiteXplore:22134476 "PubMed citation" xref: CiteXplore:21615815 "PubMed citation" xref: ChEMBL:124971 "ChEMBL COMPOUND" xref: Reaxys:587912 "Reaxys Registry Number" xref: CiteXplore:21198550 "PubMed citation" xref: CiteXplore:21334368 "PubMed citation" xref: CiteXplore:21396352 "PubMed citation" xref: ChemIDplus:67469-69-6 "CAS Registry Number" xref: CiteXplore:22296263 "PubMed citation" xref: CiteXplore:21694584 "PubMed citation" xref: CiteXplore:21146374 "PubMed citation" xref: CiteXplore:22043293 "PubMed citation" xref: CiteXplore:21820012 "PubMed citation" xref: CiteXplore:22344407 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:37143 is_a: CHEBI:50996 is_a: CHEBI:25698 relationship: has_role CHEBI:51039 relationship: is_conjugate_base_of CHEBI:64087 [Term] id: CHEBI:64093 name: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine def: "An N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes)." [] synonym: "Gbr 12935" RELATED [ChemIDplus:] synonym: "GBR 12935" RELATED [ChEBI:] synonym: "1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "GBR12935" RELATED [ChEBI:] synonym: "C28H34N2O" RELATED FORMULA [ChEBI:] synonym: "C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAQPOZGWANIDQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18784647 "PubMed citation" xref: CiteXplore:21693154 "PubMed citation" xref: Wikipedia:GBR-12935 "Wikipedia" xref: CiteXplore:21990355 "PubMed citation" xref: CiteXplore:19924693 "PubMed citation" xref: CiteXplore:3436357 "PubMed citation" xref: CiteXplore:1346964 "PubMed citation" xref: Reaxys:578614 "Reaxys Registry Number" xref: CiteXplore:20576034 "PubMed citation" xref: CiteXplore:18596684 "PubMed citation" xref: CiteXplore:9286626 "PubMed citation" xref: ChEMBL:135586 "ChEMBL COMPOUND" xref: ChemIDplus:76778-22-8 "CAS Registry Number" xref: CiteXplore:21741457 "PubMed citation" xref: CiteXplore:8007761 "PubMed citation" xref: CiteXplore:2952763 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:25698 is_a: CHEBI:50996 relationship: has_role CHEBI:51039 relationship: is_conjugate_base_of CHEBI:64092 [Term] id: CHEBI:64137 name: 2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino\}tetralin-7-ol def: "A tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor." [] synonym: "7-hydroxy-PIPAT" RELATED [ChEBI:] synonym: "7-OH-Pipat" RELATED [ChemIDplus:] synonym: "7-Hydroxy-2-(N-n-propyl-N-(3-iodo-2'-propenyl)-amino)tetralin" RELATED [ChemIDplus:] synonym: "7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-OH-Pipat-A" RELATED [ChemIDplus:] synonym: "2-{[(2E)-3-iodoallyl](propyl)amino}tetralin-7-ol" RELATED [ChEBI:] synonym: "C16H22INO" RELATED FORMULA [ChEBI:] synonym: "CCCN(C\\C=C\\I)C1CCc2ccc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/b8-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RTMIJLQPWFKAFE-FPYGCLRLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8098771 "PubMed citation" xref: ChemIDplus:148258-46-2 "CAS Registry Number" xref: CiteXplore:8519278 "PubMed citation" xref: CiteXplore:9833002 "PubMed citation" xref: Reaxys:6336838 "Reaxys Registry Number" xref: CiteXplore:20811714 "PubMed citation" xref: ChEMBL:276477 "ChEMBL COMPOUND" is_a: CHEBI:50996 is_a: CHEBI:36786 is_a: CHEBI:37142 is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:35008 relationship: has_role CHEBI:51065 relationship: is_conjugate_base_of CHEBI:64138 [Term] id: CHEBI:64145 name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine def: "A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine." [] synonym: "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine" EXACT [ChEBI:] synonym: "BTCP" RELATED [ChemIDplus:] synonym: "N-(1-(2-Benzo(b)thiophenyl)cyclohexyl)piperidine" RELATED [ChemIDplus:] synonym: "1-Btcp" RELATED [ChemIDplus:] synonym: "1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine" RELATED [ChemIDplus:] synonym: "GK 13" RELATED [ChemIDplus:] synonym: "C19H25NS" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGSVXQJPSWZXOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:121086 "ChEMBL COMPOUND" xref: Reaxys:4235947 "Reaxys Registry Number" xref: ChemIDplus:112726-66-6 "CAS Registry Number" is_a: CHEBI:38836 is_a: CHEBI:26151 is_a: CHEBI:50996 relationship: has_role CHEBI:51039 relationship: is_conjugate_base_of CHEBI:64146 [Term] id: CHEBI:41774 name: tamoxifen alt_id: CHEBI:41767 alt_id: CHEBI:9396 def: "A tertiary amino compound that has formula C26H29NO." [] synonym: "tamoxifeno" RELATED INN [ChemIDplus:] synonym: "tamoxifene" RELATED INN [ChemIDplus:] synonym: "tamoxifenum" RELATED INN [ChemIDplus:] synonym: "Crisafeno" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Tamox" RELATED BRAND_NAME [DrugBank:] synonym: "tamoxifen" RELATED INN [ChemIDplus:] synonym: "Diemon" RELATED BRAND_NAME [DrugBank:] synonym: "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine" RELATED [ChemIDplus:] synonym: "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:] synonym: "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:] synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Tamoxifen" RELATED [ChemIDplus:] synonym: "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine" RELATED [ChemIDplus:] synonym: "Tamoxifen" EXACT [KEGG COMPOUND:] synonym: "C26H29NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2062020 "Beilstein Registry Number" xref: DrugBank:DB00675 "DrugBank" xref: Patent:US4536516 "Patent" xref: Wikipedia:Tamoxifen "Wikipedia" xref: ChEMBL:106968 "ChEMBL COMPOUND" xref: Patent:BE678807 "Patent" xref: Patent:BE637389 "Patent" xref: ChemIDplus:10540-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C07108 "KEGG COMPOUND" xref: KEGG COMPOUND:10540-29-1 "CAS Registry Number" relationship: has_role CHEBI:50792 is_a: CHEBI:50996 relationship: has_parent_hydride CHEBI:26775 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63825 name: tamoxifen N-oxide def: "An N-oxide derived from tamoxifen." [] synonym: "(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H29NO2" RELATED FORMULA [ChEBI:] synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=YAASNACECBQAFW-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16545 "KEGG COMPOUND" xref: KEGG COMPOUND:75504-34-6 "CAS Registry Number" xref: CiteXplore:7138577 "PubMed citation" xref: ChemIDplus:75504-34-6 "CAS Registry Number" xref: CiteXplore:11545399 "PubMed citation" xref: Reaxys:8504138 "Reaxys Registry Number" xref: CiteXplore:19166339 "PubMed citation" is_a: CHEBI:35580 relationship: has_parent_hydride CHEBI:26775 relationship: has_role CHEBI:25212 is_a: CHEBI:35618 relationship: has_functional_parent CHEBI:41774 relationship: has_role CHEBI:50751 [Term] id: CHEBI:44616 name: afimoxifene def: "A tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen." [] synonym: "afimoxifene" RELATED INN [ChemIDplus:] synonym: "4-hydroxytamoxifen" RELATED [ChemIDplus:] synonym: "4-monohydroxytamoxifen" RELATED [ChEBI:] synonym: "4-OHT" RELATED [ChemIDplus:] synonym: "4-HYDROXYTAMOXIFEN" RELATED [PDBeChem:] synonym: "C26H29NO2" RELATED FORMULA [ChEBI:] synonym: "CC\\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXUZVZSFRXZGTL-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D06551 "KEGG DRUG" xref: Reaxys:4910748 "Reaxys Registry Number" xref: Wikipedia:Afimoxifene "Wikipedia" xref: CiteXplore:17351746 "PubMed citation" xref: CiteXplore:20006599 "PubMed citation" xref: CiteXplore:22388692 "PubMed citation" xref: ChEMBL:106402 "ChEMBL COMPOUND" xref: PDBeChem:OHT "PDBeChem" xref: CiteXplore:16120301 "PubMed citation" xref: ChemIDplus:68392-35-8 "CAS Registry Number" xref: CiteXplore:15159443 "PubMed citation" is_a: CHEBI:50996 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:41774 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50792 relationship: has_role CHEBI:25212 [Term] id: CHEBI:64200 name: carmoxirole def: "An indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo." [] synonym: "carmoxirol" RELATED INN [ChemIDplus:] synonym: "3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridyl)butyl)indole-5-carboxylic acid" RELATED [ChemIDplus:] synonym: "carmoxirolum" RELATED INN [ChemIDplus:] synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carmoxirole" RELATED INN [ChemIDplus:] synonym: "C24H26N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSOIHMEOKEZJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7757314 "PubMed citation" xref: Patent:DE3342632 "Patent" xref: ChemIDplus:98323-83-2 "CAS Registry Number" xref: CiteXplore:1352381 "PubMed citation" xref: CiteXplore:8097997 "PubMed citation" xref: CiteXplore:1356783 "PubMed citation" xref: CiteXplore:1356782 "PubMed citation" xref: ChEMBL:211186 "ChEMBL COMPOUND" xref: Reaxys:5772553 "Reaxys Registry Number" xref: CiteXplore:15109678 "PubMed citation" xref: CiteXplore:10099036 "PubMed citation" xref: CiteXplore:12106810 "PubMed citation" xref: CiteXplore:9825185 "PubMed citation" xref: CiteXplore:1682817 "PubMed citation" xref: Patent:EP0548635 "Patent" xref: CiteXplore:22051191 "PubMed citation" xref: CiteXplore:7902890 "PubMed citation" xref: Patent:US5256673 "Patent" is_a: CHEBI:38610 is_a: CHEBI:26921 is_a: CHEBI:50996 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:51065 relationship: has_role CHEBI:50427 relationship: is_conjugate_base_of CHEBI:64201 [Term] id: CHEBI:64203 name: methiothepin def: "A dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively)." [] synonym: "(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin" RELATED [ChemIDplus:] synonym: "metitepine" RELATED INN [ChemIDplus:] synonym: "metitepina" RELATED INN [ChemIDplus:] synonym: "(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin" RELATED [ChemIDplus:] synonym: "1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methiothepine" RELATED [ChemIDplus:] synonym: "metitepinum" RELATED INN [ChemIDplus:] synonym: "1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine" RELATED [ChEBI:] synonym: "C20H24N2S2" RELATED FORMULA [ChEBI:] synonym: "CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLJFTICUTYVZDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19837141 "PubMed citation" xref: CiteXplore:18996971 "PubMed citation" xref: Patent:NL6608618 "Patent" xref: CiteXplore:21062995 "PubMed citation" xref: CiteXplore:20331882 "PubMed citation" xref: Patent:US4444778 "Patent" xref: CiteXplore:21514998 "PubMed citation" xref: CiteXplore:20171242 "PubMed citation" xref: Patent:US3379729 "Patent" xref: Reaxys:626221 "Reaxys Registry Number" xref: Patent:US6331536 "Patent" xref: CiteXplore:21964383 "PubMed citation" xref: CiteXplore:19995401 "PubMed citation" xref: ChEMBL:254798 "ChEMBL COMPOUND" xref: ChemIDplus:20229-30-5 "CAS Registry Number" xref: Wikipedia:Metitepine "Wikipedia" xref: CiteXplore:21403818 "PubMed citation" xref: CiteXplore:20233210 "PubMed citation" xref: CiteXplore:20547148 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:38924 is_a: CHEBI:35683 is_a: CHEBI:50996 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 relationship: is_conjugate_base_of CHEBI:64204 [Term] id: CHEBI:64610 name: tenocyclidine synonym: "C1CCN(CC1)C1(CCCCC1)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUZZEWSCNBCFRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:50996 is_a: CHEBI:26961 relationship: has_role CHEBI:35337 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:35499 relationship: has_role CHEBI:60797 [Term] id: CHEBI:60971 name: aminophospholipid def: "A phospholipid that contains one or more amino groups." [] synonym: "aminophospholipids" RELATED [ChEBI:] is_a: CHEBI:16247 is_a: CHEBI:50047 [Term] id: CHEBI:38751 name: triamine synonym: "triamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50047 [Term] id: CHEBI:38752 name: benzenetriamine synonym: "triaminobenzene" RELATED [ChEBI:] synonym: "benzenetriamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38751 [Term] id: CHEBI:29148 name: benzene-1,2,4-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "1,2,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-benzenetriamine" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-triyltriamine" RELATED [ChemIDplus:] synonym: "1,3,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "C6H9N3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc(N)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSYBAZQQYCNZJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:959244 "Gmelin Registry Number" xref: ChemIDplus:636836 "Beilstein Registry Number" xref: ChemIDplus:615-71-4 "CAS Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:38753 name: benzene-1,2,3-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "benzene-1,2,3-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,2,3-triaminobenzene" RELATED [ChemIDplus:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(N)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUOKPLVTMFHRJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:608-32-2 "CAS Registry Number" xref: ChemIDplus:1100465 "Beilstein Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:38754 name: benzene-1,3,5-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "1,3,5-benzenetriamine" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "s-triaminobenzene" RELATED [ChemIDplus:] synonym: "1,3,5-triaminobenzene" RELATED [ChemIDplus:] synonym: "sym-triaminobenzene" RELATED [ChemIDplus:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(N)cc(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPHKINMPYFJSCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1337554 "ChEMBL COMPOUND" xref: ChemIDplus:108-72-5 "CAS Registry Number" xref: ChemIDplus:2078651 "Beilstein Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:40951 name: 4,4'-(aminomethylene)bis(N,N-dimethylaniline) alt_id: CHEBI:38882 alt_id: CHEBI:40948 def: "A triamine that has formula C17H23N3." [] synonym: "4,4'-(aminomethylene)bis(N,N-dimethylaniline)" EXACT [ChEBI:] synonym: "C17H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C(N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTJPINAQYDQHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2811625 "Beilstein Registry Number" xref: PDBeChem:AU4 "PDBeChem" is_a: CHEBI:38751 relationship: has_parent_hydride CHEBI:38884 [Term] id: CHEBI:37793 name: amino sulfonic acid def: "An organosulfonic acid containing one or more amino groups." [] synonym: "aminosulfonic acids" RELATED [ChEBI:] synonym: "aminosulfonic acid" RELATED [ChEBI:] synonym: "amino sulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 is_a: CHEBI:50047 [Term] id: CHEBI:15891 name: taurine alt_id: CHEBI:9406 alt_id: CHEBI:26852 alt_id: CHEBI:45877 alt_id: CHEBI:15195 def: "An amino sulfonic acid that has formula C2H7NO3S." [] synonym: "2-aminoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoethylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethyl sulfonate" RELATED [IUBMB:] synonym: "Aminoethylsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Taurine" EXACT [KEGG COMPOUND:] synonym: "C2H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-35-7 "CAS Registry Number" xref: Beilstein:1751215 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-35-7 "CAS Registry Number" xref: Gmelin:82121 "Gmelin Registry Number" xref: KEGG COMPOUND:107-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C00245 "KEGG COMPOUND" xref: PDBeChem:TAU "PDBeChem" is_a: CHEBI:37793 relationship: is_tautomer_of CHEBI:507393 [Term] id: CHEBI:23219 name: bile acid taurine conjugate def: "Amide of a bile acid with taurine." [] synonym: "bile acid taurine conjugates" RELATED [ChEBI:] is_a: CHEBI:36249 relationship: has_functional_parent CHEBI:15891 [Term] id: CHEBI:16525 name: taurochenodeoxycholic acid alt_id: CHEBI:46136 alt_id: CHEBI:3590 alt_id: CHEBI:13961 alt_id: CHEBI:23096 def: "A bile acid taurine conjugate that has formula C26H45NO6S." [] synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "taurochenodeoxycholic acid" EXACT [ChemIDplus:] synonym: "taurine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "taurochenodeoxycholate" RELATED [ChemIDplus:] synonym: "Chenodeoxycholoyltaurine" RELATED [KEGG COMPOUND:] synonym: "taurochenodeoxycholic acid" EXACT [UniProt:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3228311 "Beilstein Registry Number" xref: LIPID MAPS:LMST05040005 "LIPID MAPS instance" xref: ChEMBL:415942 "ChEMBL COMPOUND" xref: ChemIDplus:516-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16755 relationship: is_conjugate_acid_of CHEBI:9407 is_a: CHEBI:23219 [Term] id: CHEBI:28865 name: taurocholic acid alt_id: CHEBI:26854 alt_id: CHEBI:3672 alt_id: CHEBI:9408 def: "A bile acid taurine conjugate that has formula C26H45NO7S." [] synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine" RELATED [ChemIDplus:] synonym: "cholic acid taurine conjugate" RELATED [ChemIDplus:] synonym: "N-choloyltaurine" RELATED [ChemIDplus:] synonym: "Choloyl-taurine" RELATED [KEGG COMPOUND:] synonym: "Taurocholate" RELATED [KEGG COMPOUND:] synonym: "Taurocholic acid" EXACT [KEGG COMPOUND:] synonym: "Cholyltaurine" RELATED [KEGG COMPOUND:] synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81-24-3 "CAS Registry Number" xref: LIPID MAPS:LMST05040001 "LIPID MAPS instance" xref: ChEMBL:474000 "ChEMBL COMPOUND" xref: Beilstein:2956951 "Beilstein Registry Number" xref: KEGG COMPOUND:C02258 "KEGG COMPOUND" xref: KEGG COMPOUND:C05122 "KEGG COMPOUND" xref: KEGG COMPOUND:81-24-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16359 relationship: is_conjugate_acid_of CHEBI:36257 is_a: CHEBI:37793 is_a: CHEBI:23219 [Term] id: CHEBI:36257 name: taurocholate def: "A bile acid taurine conjugate that has formula C26H44NO7S." [] synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3919947 "Beilstein Registry Number" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:28865 [Term] id: CHEBI:36259 name: taurolithocholic acid alt_id: CHEBI:26859 alt_id: CHEBI:9411 def: "A bile acid taurine conjugate that has formula C26H45NO5S." [] synonym: "Taurolithocholate" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid" EXACT [KEGG COMPOUND:] synonym: "lithocholyltaurine" RELATED [ChemIDplus:] synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYUNVOYXHFVKC-GBURMNQMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542375 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST05040003 "LIPID MAPS instance" xref: Beilstein:3181237 "Beilstein Registry Number" xref: ChemIDplus:516-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C02592 "KEGG COMPOUND" xref: KEGG COMPOUND:516-90-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16325 is_a: CHEBI:23219 relationship: is_conjugate_acid_of CHEBI:17179 [Term] id: CHEBI:17864 name: taurolithocholic acid sulfate alt_id: CHEBI:1716 alt_id: CHEBI:26858 alt_id: CHEBI:15200 alt_id: CHEBI:9412 def: "A steroid sulfate that has formula C26H45NO8S2." [] synonym: "TLC-S" RELATED [ChemIDplus:] synonym: "2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate" RELATED [ChemIDplus:] synonym: "Slct-3-sulfate" RELATED [ChemIDplus:] synonym: "Taurolithocholate sulfate" RELATED [KEGG COMPOUND:] synonym: "3alpha-Sulfatolithocholyltaurine" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "C26H45NO8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15324-65-9 "CAS Registry Number" xref: ChEMBL:542159 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST05020003 "LIPID MAPS instance" xref: Beilstein:9174999 "Beilstein Registry Number" xref: KEGG COMPOUND:C03642 "KEGG COMPOUND" xref: KEGG COMPOUND:15324-65-9 "CAS Registry Number" is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:58301 relationship: has_functional_parent CHEBI:36259 [Term] id: CHEBI:17179 name: taurolithocholate alt_id: CHEBI:15199 alt_id: CHEBI:26857 def: "A bile acid taurine conjugate that has formula C26H44NO5S." [] synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO5S" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYUNVOYXHFVKC-GBURMNQMSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C02592 "KEGG COMPOUND" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:36259 [Term] id: CHEBI:9410 name: taurodeoxycholic acid def: "A bile acid taurine conjugate that has formula C26H45NO6S." [] synonym: "Taurodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "taurodeoxycholic acid" EXACT [ChemIDplus:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:516-50-7 "CAS Registry Number" xref: ChEMBL:542373 "ChEMBL COMPOUND" xref: Beilstein:3228310 "Beilstein Registry Number" xref: KEGG COMPOUND:C05463 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28834 is_a: CHEBI:23219 relationship: is_conjugate_acid_of CHEBI:36261 [Term] id: CHEBI:36261 name: taurodeoxycholate def: "A bile acid taurine conjugate that has formula C26H44NO6S." [] synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3919126 "Beilstein Registry Number" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:9410 [Term] id: CHEBI:26861 name: tauryl group synonym: "tauryl" RELATED [ChEBI:] synonym: "(2-aminoethyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15891 is_a: CHEBI:24433 [Term] id: CHEBI:33557 name: aminobenzenesulfonic acid synonym: "aminobenzenesulfonic acids" RELATED [ChEBI:] synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37793 is_a: CHEBI:33555 [Term] id: CHEBI:1015 name: 2-aminobenzenesulfonic acid def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." [] synonym: "Orthanilic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "aniline-o-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-aminobenzene-2-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-o-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "o-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanilic acid" RELATED [ChemIDplus:] synonym: "2-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:88-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:88-21-1 "CAS Registry Number" xref: ChEMBL:896574 "ChEMBL COMPOUND" xref: ChemIDplus:88-21-1 "CAS Registry Number" xref: Beilstein:1309204 "Beilstein Registry Number" xref: Gmelin:241097 "Gmelin Registry Number" xref: KEGG COMPOUND:C06333 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:15942 [Term] id: CHEBI:27764 name: 3-aminobenzenesulfonic acid alt_id: CHEBI:1452 def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." [] synonym: "1-aminobenzene-3-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-anilinesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-m-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "Metanilic acid" RELATED [KEGG COMPOUND:] synonym: "3-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "m-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cccc(c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJAQTYSTDTMCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:980695 "ChEMBL COMPOUND" xref: ChemIDplus:121-47-1 "CAS Registry Number" xref: Beilstein:473264 "Beilstein Registry Number" xref: NIST Chemistry WebBook:121-47-1 "CAS Registry Number" xref: Gmelin:407267 "Gmelin Registry Number" xref: KEGG COMPOUND:121-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C06334 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:19963 [Term] id: CHEBI:27500 name: 4-aminobenzenesulfonic acid alt_id: CHEBI:1782 def: "Aniline sulfonated at the para-position." [] synonym: "sulphanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sulfanilsaeure" RELATED [ChEBI:] synonym: "aniline-p-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminophenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "Sulfanilic acid" RELATED [KEGG COMPOUND:] synonym: "p-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-57-3 "CAS Registry Number" xref: CiteXplore:2434548 "PubMed citation" xref: ChEMBL:1090772 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:121-57-3 "CAS Registry Number" xref: Beilstein:908765 "Beilstein Registry Number" xref: Gmelin:101735 "Gmelin Registry Number" xref: KEGG COMPOUND:121-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C06335 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:20313 [Term] id: CHEBI:52022 name: taurohyocholic acid def: "A 6alpha-hydroxy steroid that has formula C26H45NO7S." [] synonym: "2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Taurohyocholate" RELATED [KEGG COMPOUND:] synonym: "N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine" RELATED [KEGG COMPOUND:] synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOLDPYUICCHJX-QZEPYOAJSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15516 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36835 is_a: CHEBI:36850 is_a: CHEBI:36843 is_a: CHEBI:37793 relationship: is_conjugate_acid_of CHEBI:58874 [Term] id: CHEBI:39166 name: tetraamine synonym: "tetraamines" RELATED [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:30631 name: tris(2-aminoethyl)amine def: "A tetraamine that has formula C6H18N4." [] synonym: "tren" RELATED [IUPAC:] synonym: "N,N-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2''-triaminotriethylamine" RELATED [IUPAC:] synonym: "tris(2-aminoethyl)amine" EXACT [IUPAC:] synonym: "N,N-bis(2-aminoethyl)-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H18N4" RELATED FORMULA [ChEBI:] synonym: "NCCN(CCN)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBYLVOKEDDQJDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1739626 "Beilstein Registry Number" xref: Gmelin:27074 "Gmelin Registry Number" xref: ChemIDplus:4097-89-6 "CAS Registry Number" xref: ChEMBL:122958 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:4097-89-6 "CAS Registry Number" is_a: CHEBI:39166 [Term] id: CHEBI:51950 name: N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren def: "A triamide that has formula C26H36N4O7." [] synonym: "N,N'-({[2-(hexanoylamino)ethyl]imino}diethane-2,1-diyl)bis(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H36N4O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36N4O7/c1-2-3-4-11-22(33)27-12-15-30(16-13-28-25(36)18-7-5-9-20(31)23(18)34)17-14-29-26(37)19-8-6-10-21(32)24(19)35/h5-10,31-32,34-35H,2-4,11-17H2,1H3,(H,27,33)(H,28,36)(H,29,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=QORASAFRNIETBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51954 relationship: has_functional_parent CHEBI:30631 [Term] id: CHEBI:45412 name: 2-\{[(R)-\{[4-(aminomethyl)phenyl]amino\}\{[(1R)-1-phenylethyl]amino\}methyl]amino\}ethane-1,1-diol def: "An optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon." [] synonym: "2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol" RELATED [ChEBI:] synonym: "C18H26N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPSXGZAUAOMRNU-FZKQIMNGSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1YNK "PDB" xref: CiteXplore:16026161 "PubMed citation" is_a: CHEBI:39166 relationship: has_role CHEBI:53000 is_a: CHEBI:63733 [Term] id: CHEBI:63487 name: 1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane def: "An azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms." [] synonym: "1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane" RELATED [ChEBI:] synonym: "1,3,6,8-Tetraazatricyclo(6.2.1.13,6)dodecane" RELATED [ChemIDplus:] synonym: "C8H16N4" RELATED FORMULA [ChEBI:] synonym: "C1CN2CN1CN1CCN(C2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N4/c1-2-10-5-9(1)7-11-3-4-12(6-11)8-10/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBFHXDNNFOOFLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:281-86-7 "CAS Registry Number" xref: Reaxys:606681 "Reaxys Registry Number" xref: CiteXplore:22043012 "PubMed citation" is_a: CHEBI:35990 is_a: CHEBI:39166 is_a: CHEBI:63489 [Term] id: CHEBI:64365 name: aralkylamino compound def: "An organic amino compound in which an aminoalkyl group is linked to an arene." [] synonym: "aralkylamino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:21603 name: N-acetylaralkylamine is_a: CHEBI:64365 [Term] id: CHEBI:46958 name: vanillylamine def: "An aralkylamino compound that has formula C8H11NO2." [] synonym: "4-(aminomethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxybenzylamine" RELATED [ChEBI:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CN)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1196-92-5 "CAS Registry Number" xref: Beilstein:1618874 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18353 is_a: CHEBI:64365 [Term] id: CHEBI:33567 name: catecholamine alt_id: CHEBI:3468 alt_id: CHEBI:23056 def: "4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] and derivatives formed by substitution." [] synonym: "catecholamines" RELATED [ChEBI:] synonym: "Catecholamine" EXACT [KEGG COMPOUND:] synonym: "catecholamines" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02012 "KEGG COMPOUND" is_a: CHEBI:33566 is_a: CHEBI:25375 is_a: CHEBI:64365 [Term] id: CHEBI:33568 name: adrenaline def: "A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen." [] synonym: "dl-adrenaline" RELATED [ChemIDplus:] synonym: "(+-)-epinephrine" RELATED [ChemIDplus:] synonym: "epinephrine racemic" RELATED [ChemIDplus:] synonym: "racepinefrina" RELATED INN [ChemIDplus:] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "racepinefrine" RELATED INN [ChemIDplus:] synonym: "racepinefrinum" RELATED INN [ChemIDplus:] synonym: "(+-)-adrenaline" RELATED [IUPHAR:] synonym: "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol" RELATED [ChemIDplus:] synonym: "C9H13NO3" RELATED FORMULA [ChEBI:] synonym: "CNCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2212160 "Beilstein Registry Number" xref: ChemIDplus:329-65-7 "CAS Registry Number" xref: Gmelin:51559 "Gmelin Registry Number" xref: ChEMBL:667425 "ChEMBL COMPOUND" is_a: CHEBI:33567 [Term] id: CHEBI:40751 name: (S)-adrenaline alt_id: CHEBI:40743 alt_id: CHEBI:30615 def: "The S-enantiomer of adrenaline." [] synonym: "(S)-adrenaline" EXACT [UniProt:] synonym: "(+)-adrenaline" RELATED [IUPHAR:] synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "d-adrenaline" RELATED [ChemIDplus:] synonym: "(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "(S)-(+)-adrenaline" RELATED [ChEBI:] synonym: "d-epinephrine" RELATED [ChemIDplus:] synonym: "C9H13NO3" RELATED FORMULA [ChEBI:] synonym: "CNC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:162653 "ChEMBL COMPOUND" xref: PDBeChem:ALE "PDBeChem" xref: ChemIDplus:2938799 "Beilstein Registry Number" xref: ChemIDplus:150-05-0 "CAS Registry Number" is_a: CHEBI:33568 relationship: is_enantiomer_of CHEBI:28918 [Term] id: CHEBI:28918 name: (R)-adrenaline alt_id: CHEBI:23928 alt_id: CHEBI:1942 def: "The R-enantiomer of adrenaline." [] synonym: "epinephrine" RELATED INN [ChemIDplus:] synonym: "(-)-adrenaline" RELATED [IUPHAR:] synonym: "(-)-(R)-epinephrine" RELATED [ChemIDplus:] synonym: "epinefrina" RELATED INN [ChemIDplus:] synonym: "Epipen" RELATED BRAND_NAME [DrugBank:] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "epinephrine" RELATED INN [ChEBI:] synonym: "Epinephrin" RELATED [ChEBI:] synonym: "Adrenalin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(R)-(-)-adrenaline" RELATED [ChEBI:] synonym: "Epipen JR" RELATED BRAND_NAME [DrugBank:] synonym: "adrenaline" RELATED [NIST Chemistry WebBook:] synonym: "Primatene" RELATED BRAND_NAME [DrugBank:] synonym: "(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "levoepinephrine" RELATED [IUPHAR:] synonym: "adrenaline" RELATED [ChEBI:] synonym: "epinephrinum" RELATED INN [ChemIDplus:] synonym: "Epipen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Adrenalin" RELATED [NIST Chemistry WebBook:] synonym: "4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Adnephrine" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Epinephrine" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Epirenamine" RELATED [KEGG COMPOUND:] synonym: "L-Adrenaline" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Adrenaline" RELATED [KEGG COMPOUND:] synonym: "C9H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2368277 "Beilstein Registry Number" xref: DrugBank:DB00668 "DrugBank" xref: ChEMBL:128976 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:51-43-4 "CAS Registry Number" xref: Wikipedia:Epinephrine "Wikipedia" xref: ChemIDplus:51-43-4 "CAS Registry Number" xref: KEGG DRUG:D00095 "KEGG DRUG" xref: KEGG COMPOUND:51-43-4 "CAS Registry Number" xref: KEGG COMPOUND:C00788 "KEGG COMPOUND" is_a: CHEBI:33568 relationship: is_enantiomer_of CHEBI:40751 relationship: has_role CHEBI:24621 relationship: has_role CHEBI:37886 relationship: has_role CHEBI:35620 [Term] id: CHEBI:33569 name: noradrenaline def: "A catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted." [] synonym: "noradrenalina" RELATED [ChEBI:] synonym: "4-(2-amino-1-hydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "norepinephrine" RELATED [ChEBI:] synonym: "C8H11NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:138-65-8 "CAS Registry Number" xref: ChemIDplus:138-65-8 "CAS Registry Number" xref: ChEMBL:101989 "ChEMBL COMPOUND" xref: Gmelin:863925 "Gmelin Registry Number" xref: Beilstein:2210994 "Beilstein Registry Number" is_a: CHEBI:33567 [Term] id: CHEBI:18357 name: (R)-noradrenaline alt_id: CHEBI:14668 alt_id: CHEBI:43725 alt_id: CHEBI:258884 alt_id: CHEBI:25592 alt_id: CHEBI:1 def: "The R-enantiomer of noradrenaline." [] synonym: "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "norepinephrinum" RELATED INN [ChEBI:] synonym: "(R)-norepinephrine" RELATED [ChemIDplus:] synonym: "(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "norepinefrina" RELATED INN [ChEBI:] synonym: "(-)-norepinephrine" RELATED [ChemIDplus:] synonym: "(-)-noradrenaline" RELATED [IUPHAR:] synonym: "(R)-(-)-norepinephrine" RELATED [ChemIDplus:] synonym: "norepinephrine" RELATED INN [WHO MedNet:] synonym: "norepinephrine" RELATED INN [ChemIDplus:] synonym: "(-)-arterenol" RELATED [ChemIDplus:] synonym: "L-NOREPINEPHRINE" RELATED [PDBeChem:] synonym: "(R)-noradrenaline" EXACT [UniProt:] synonym: "Arterenol" RELATED [KEGG COMPOUND:] synonym: "L-Noradrenaline" RELATED [KEGG COMPOUND:] synonym: "Norepinephrine" RELATED [KEGG COMPOUND:] synonym: "Noradrenaline" RELATED [KEGG COMPOUND:] synonym: "4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:472912 "ChEMBL COMPOUND" xref: Wikipedia:Norepinephrine "Wikipedia" xref: DrugBank:DB00368 "DrugBank" xref: ChemIDplus:4231961 "Beilstein Registry Number" xref: Beilstein:2804840 "Beilstein Registry Number" xref: ChemIDplus:51-41-2 "CAS Registry Number" xref: KEGG DRUG:D00076 "KEGG DRUG" xref: PDBeChem:LNR "PDBeChem" xref: KEGG COMPOUND:51-41-2 "CAS Registry Number" xref: KEGG COMPOUND:C00547 "KEGG COMPOUND" is_a: CHEBI:33569 relationship: is_enantiomer_of CHEBI:33571 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:25512 [Term] id: CHEBI:33571 name: (S)-noradrenaline def: "The S-enantiomer of noradrenaline." [] synonym: "4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO3" RELATED FORMULA [ChEBI:] synonym: "NC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2937999 "Beilstein Registry Number" xref: ChEMBL:120774 "ChEMBL COMPOUND" is_a: CHEBI:33569 relationship: is_enantiomer_of CHEBI:18357 [Term] id: CHEBI:37950 name: hexoprenaline is_a: CHEBI:33567 [Term] id: CHEBI:50580 name: arbutamine def: "A catecholamine that has formula C18H23NO4." [] synonym: "arbutamine" RELATED INN [ChemIDplus:] synonym: "arbutamina" RELATED INN [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "arbutaminum" RELATED INN [ChemIDplus:] synonym: "C18H23NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIRWWTKISYTTBL-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128470-16-6 "CAS Registry Number" xref: Patent:US5395970 "Patent" xref: Patent:EP329464 "Patent" xref: ChEMBL:775202 "ChEMBL COMPOUND" xref: Wikipedia:Arbutamine "Wikipedia" xref: KEGG DRUG:D02976 "KEGG DRUG" xref: Beilstein:7937544 "Beilstein Registry Number" xref: DrugBank:DB01102 "DrugBank" relationship: has_role CHEBI:35522 is_a: CHEBI:33567 [Term] id: CHEBI:18243 name: dopamine alt_id: CHEBI:43686 alt_id: CHEBI:14203 alt_id: CHEBI:11695 alt_id: CHEBI:11930 alt_id: CHEBI:23886 alt_id: CHEBI:1764 def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." [] synonym: "Deoxyepinephrine" RELATED [DrugBank:] synonym: "3-Hydroxytyramine" RELATED [ChemIDplus:] synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxytyramin" RELATED [DrugBank:] synonym: "dopamine" RELATED INN [ChEBI:] synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus:] synonym: "dopaminum" RELATED INN [ChemIDplus:] synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "dopamina" RELATED INN [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI:] synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI:] synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG COMPOUND:] synonym: "Dopamine" EXACT [KEGG COMPOUND:] synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Dopamine "Wikipedia" xref: ChemIDplus:51-61-6 "CAS Registry Number" xref: DrugBank:DB00988 "DrugBank" xref: ChEMBL:104584 "ChEMBL COMPOUND" xref: KEGG DRUG:D07870 "KEGG DRUG" xref: KEGG COMPOUND:C03758 "KEGG COMPOUND" relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35522 relationship: is_conjugate_base_of CHEBI:59905 is_a: CHEBI:33567 [Term] id: CHEBI:37946 name: dopamine 3-O-sulfate alt_id: CHEBI:32705 alt_id: CHEBI:34728 def: "An aryl sulfate that has formula C8H11NO5S." [] synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "Dopamine 3-O-sulfate" EXACT [KEGG COMPOUND:] synonym: "C8H11NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1ccc(O)c(OS(O)(=O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2738155 "Beilstein Registry Number" xref: ChemIDplus:51317-41-0 "CAS Registry Number" xref: KEGG COMPOUND:C13690 "KEGG COMPOUND" xref: KEGG COMPOUND:51317-41-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:18243 is_a: CHEBI:37919 [Term] id: CHEBI:34729 name: dopamine 4-O-sulfate relationship: has_functional_parent CHEBI:18243 is_a: CHEBI:37919 [Term] id: CHEBI:18295 name: histamine alt_id: CHEBI:24596 alt_id: CHEBI:43187 alt_id: CHEBI:817 alt_id: CHEBI:14401 def: "An aralkylamino compound that has formula C5H9N3." [] synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "HISTAMINE" EXACT [PDBeChem:] synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG COMPOUND:] synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "Histamine" EXACT [KEGG COMPOUND:] synonym: "C5H9N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2012 "Beilstein Registry Number" xref: Gmelin:2968 "Gmelin Registry Number" xref: Wikipedia:Histamine "Wikipedia" xref: ChEMBL:108910 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:51-45-6 "CAS Registry Number" xref: ChemIDplus:51-45-6 "CAS Registry Number" xref: PDBeChem:HSM "PDBeChem" xref: KEGG COMPOUND:C00388 "KEGG COMPOUND" xref: KEGG COMPOUND:51-45-6 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58432 is_a: CHEBI:64365 is_a: CHEBI:24780 relationship: has_role CHEBI:25512 [Term] id: CHEBI:29009 name: N(tele)-methylhistamine alt_id: CHEBI:21768 alt_id: CHEBI:7317 alt_id: CHEBI:12679 def: "An imidazole that has formula C6H11N3." [] synonym: "1-methyl-1H-imidazole-4-ethanamine" RELATED [ChemIDplus:] synonym: "tele-methylhistamine" RELATED [ChemIDplus:] synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-methylhistamine" RELATED [ChemIDplus:] synonym: "4-(1-aminoethyl)-1-methyl-1H-imidazole" RELATED [ChemIDplus:] synonym: "Methylhistamine" RELATED [KEGG COMPOUND:] synonym: "N-Methylhistamine" RELATED [KEGG COMPOUND:] synonym: "1-Methyl-4-(2-aminoethyl)imidazole" RELATED [KEGG COMPOUND:] synonym: "C6H11N3" RELATED FORMULA [ChEBI:] synonym: "C6H11N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(CCN)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:110757 "Beilstein Registry Number" xref: ChEMBL:110455 "ChEMBL COMPOUND" xref: ChemIDplus:501-75-7 "CAS Registry Number" xref: Gmelin:2906 "Gmelin Registry Number" xref: KEGG COMPOUND:C05127 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18295 relationship: is_conjugate_base_of CHEBI:58600 is_a: CHEBI:24780 [Term] id: CHEBI:51193 name: histamine phosphate def: "A phosphate salt that is the diphosphate salt of histamine." [] synonym: "Histamine phosphate (1:2)" RELATED [ChemIDplus:] synonym: "Histamine acid phosphate" RELATED [ChemIDplus:] synonym: "Histamine diphosphate" RELATED [ChemIDplus:] synonym: "4-(2-Aminoethyl)imidazole di-acid phosphate" RELATED [ChemIDplus:] synonym: "Histamine dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "2-(1H-imidazol-4-yl)ethanamine bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Aminoethyl)imidazole bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Histamine biphosphate" RELATED [ChemIDplus:] synonym: "2H3PO4.C5H9N3" RELATED FORMULA [KEGG DRUG:] synonym: "OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHIBQGJKHVBLJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-74-1 "CAS Registry Number" xref: KEGG DRUG:D04445 "KEGG DRUG" xref: DrugBank:DB00667 "DrugBank" xref: Beilstein:3744619 "Beilstein Registry Number" xref: Reaxys:3744619 "Reaxys Registry Number" is_a: CHEBI:37853 relationship: has_part CHEBI:18295 relationship: has_role CHEBI:35678 [Term] id: CHEBI:60303 name: testosterone-3-CMO-Hist def: "The histamine derivative of testosterone 3-(O-carboxymethyl)oxime." [] synonym: "2-{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(O-carboxymethyl)oxime histamine derivative" RELATED [ChEBI:] synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCZWRYDTPWMMKC-IXKNJLPQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" is_a: CHEBI:36816 relationship: has_functional_parent CHEBI:17347 relationship: has_functional_parent CHEBI:18295 [Term] id: CHEBI:60304 name: (E)-testosterone-3-CMO-Hist def: "The E (anti) isomer of testosterone-3-CMO-Hist." [] synonym: "2-({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "anti-testosterone-3-CMO-Hist" RELATED [ChEBI:] synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18+/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCZWRYDTPWMMKC-IMTWWEEOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" is_a: CHEBI:60303 [Term] id: CHEBI:60305 name: (Z)-testosterone-3-CMO-Hist def: "The Z (syn) isomer of testosterone-3-CMO-Hist." [] synonym: "syn-testosterone-3-CMO-Hist" RELATED [ChEBI:] synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18-/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCZWRYDTPWMMKC-PJAPCDKUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" is_a: CHEBI:60303 [Term] id: CHEBI:17381 name: porphobilinogen alt_id: CHEBI:14867 alt_id: CHEBI:8335 alt_id: CHEBI:44832 alt_id: CHEBI:26212 def: "An aralkylamino compound that has formula C10H14N2O4." [] synonym: "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Porphobilinogen" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCc1[nH]cc(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:220051 "Beilstein Registry Number" xref: KEGG COMPOUND:C00931 "KEGG COMPOUND" xref: KEGG COMPOUND:487-90-1 "CAS Registry Number" xref: PDBeChem:PBG "PDBeChem" xref: ChemIDplus:487-90-1 "CAS Registry Number" is_a: CHEBI:26455 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58126 is_a: CHEBI:64365 [Term] id: CHEBI:16765 name: tryptamine alt_id: CHEBI:9767 alt_id: CHEBI:27161 alt_id: CHEBI:15274 alt_id: CHEBI:46157 def: "An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position." [] synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(3-indolyl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-Aminoethyl)indole" RELATED [KEGG COMPOUND:] synonym: "Tryptamine" EXACT [KEGG COMPOUND:] synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" RELATED [PDBeChem:] synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:125513 "Beilstein Registry Number" xref: Gmelin:603448 "Gmelin Registry Number" xref: ChEMBL:100442 "ChEMBL COMPOUND" xref: ChemIDplus:61-54-1 "CAS Registry Number" xref: Wikipedia:Tryptamine "Wikipedia" xref: KEGG COMPOUND:61-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C00398 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-54-1 "CAS Registry Number" xref: PDBeChem:TSS "PDBeChem" is_a: CHEBI:38631 is_a: CHEBI:38958 relationship: is_conjugate_base_of CHEBI:57887 is_a: CHEBI:64365 is_a: CHEBI:27162 [Term] id: CHEBI:28136 name: N-methyltryptamine alt_id: CHEBI:7326 alt_id: CHEBI:21774 def: "A tryptamine alkaloid that has formula C11H14N2." [] synonym: "2-(1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-methyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "N-monomethyltryptamine" RELATED [ChemIDplus:] synonym: "3-(2-methylaminoethyl)indole" RELATED [ChemIDplus:] synonym: "N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "N-Methyltryptamine" EXACT [KEGG COMPOUND:] synonym: "C11H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:134134 "Beilstein Registry Number" xref: ChEMBL:367852 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:61-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C06213 "KEGG COMPOUND" xref: ChemIDplus:61-49-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16765 is_a: CHEBI:48274 is_a: CHEBI:27162 [Term] id: CHEBI:28969 name: N,N-dimethyltryptamine alt_id: CHEBI:7078 alt_id: CHEBI:21456 def: "A tryptamine derivative having two N-methyl substituents on the side-chain." [] synonym: "3-(2-dimethylaminoethyl)indole" RELATED [ChemIDplus:] synonym: "2-(1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "DMT" RELATED [NIST Chemistry WebBook:] synonym: "3-[2-(dimethylamino)ethyl]indole" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-1H-indole-3-ethylamine" RELATED [ChemIDplus:] synonym: "2-(3-indolyl)ethyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyltryptamine" EXACT [KEGG COMPOUND:] synonym: "C12H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMULVCHRPCFFGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61-50-7 "CAS Registry Number" xref: ChEMBL:109988 "ChEMBL COMPOUND" xref: Beilstein:138259 "Beilstein Registry Number" xref: NIST Chemistry WebBook:61-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C08302 "KEGG COMPOUND" xref: KEGG COMPOUND:61-50-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16765 is_a: CHEBI:48274 is_a: CHEBI:27162 [Term] id: CHEBI:48273 name: rizatriptan def: "A tryptamine that has formula C15H19N5." [] synonym: "rizatriptan" RELATED INN [ChemIDplus:] synonym: "rizatriptanum" RELATED INN [ChEBI:] synonym: "N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine" RELATED [IUPHAR:] synonym: "N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "rizatriptan" RELATED INN [ChEBI:] synonym: "MK 462 free base" RELATED [ChemIDplus:] synonym: "rizatriptan" RELATED INN [ChEBI:] synonym: "risatriptan" RELATED [ChemIDplus:] synonym: "C15H19N5" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7078976 "Beilstein Registry Number" xref: Wikipedia:Rizatriptan "Wikipedia" xref: ChemIDplus:144034-80-0 "CAS Registry Number" xref: DrugBank:DB00953 "DrugBank" xref: ChEMBL:179047 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28969 is_a: CHEBI:27162 relationship: has_role CHEBI:35941 [Term] id: CHEBI:10650 name: sumatriptan def: "A sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family)." [] synonym: "sumatriptan" RELATED INN [ChEBI:] synonym: "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sumatriptan" RELATED INN [KEGG DRUG:] synonym: "Sumax" RELATED [DrugBank:] synonym: "sumatriptanum" RELATED INN [ChEBI:] synonym: "3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide" RELATED [IUPHAR:] synonym: "3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide" RELATED [ChemIDplus:] synonym: "(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "Imitrex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sumatriptan" RELATED INN [ChEBI:] synonym: "Sumatran" RELATED [DrugBank:] synonym: "Imigran" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C14H21N3O2S" RELATED FORMULA [ChEBI:] synonym: "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:103628-46-2 "CAS Registry Number" xref: HMDB:HMDB05037 "HMDB" xref: CiteXplore:11401410 "PubMed citation" xref: CiteXplore:22336868 "PubMed citation" xref: CiteXplore:19619527 "PubMed citation" xref: CiteXplore:16142613 "PubMed citation" xref: CiteXplore:12917936 "PubMed citation" xref: NIST Chemistry WebBook:103628-46-2 "CAS Registry Number" xref: CiteXplore:22302025 "PubMed citation" xref: ChemIDplus:103628-46-2 "CAS Registry Number" xref: KEGG DRUG:D00451 "KEGG DRUG" xref: DrugBank:DB00669 "DrugBank" xref: Reaxys:5346011 "Reaxys Registry Number" xref: CiteXplore:15652399 "PubMed citation" xref: CiteXplore:12172708 "PubMed citation" xref: CiteXplore:12856385 "PubMed citation" xref: CiteXplore:22272067 "PubMed citation" xref: Wikipedia:Sumatriptan "Wikipedia" xref: Beilstein:5346011 "Beilstein Registry Number" xref: CiteXplore:19825906 "PubMed citation" xref: CiteXplore:11045888 "PubMed citation" xref: CiteXplore:22336867 "PubMed citation" xref: CiteXplore:22336849 "PubMed citation" xref: KEGG COMPOUND:C07319 "KEGG COMPOUND" xref: CiteXplore:16120224 "PubMed citation" xref: CiteXplore:17557349 "PubMed citation" xref: ChEMBL:127111 "ChEMBL COMPOUND" xref: CiteXplore:18442019 "PubMed citation" xref: CiteXplore:22435741 "PubMed citation" xref: CiteXplore:22106962 "PubMed citation" xref: CiteXplore:22150557 "PubMed citation" relationship: has_role CHEBI:35941 is_a: CHEBI:35358 is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28969 relationship: has_role CHEBI:50514 relationship: is_conjugate_acid_of CHEBI:64364 [Term] id: CHEBI:10124 name: zolmitriptan def: "A tryptamine that has formula C16H21N3O2." [] synonym: "(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "zolmitriptanum" RELATED INN [ChEBI:] synonym: "4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one" RELATED [IUPHAR:] synonym: "zolmitriptan" RELATED INN [ChEBI:] synonym: "311C90" RELATED [KEGG COMPOUND:] synonym: "zolmitriptan" RELATED INN [KEGG DRUG:] synonym: "Zomig" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C16H21N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Zolmitriptan "Wikipedia" xref: ChEMBL:296215 "ChEMBL COMPOUND" xref: KEGG COMPOUND:139264-17-8 "CAS Registry Number" xref: ChemIDplus:139264-17-8 "CAS Registry Number" xref: DrugBank:DB00315 "DrugBank" xref: Beilstein:7415010 "Beilstein Registry Number" xref: KEGG DRUG:D00415 "KEGG DRUG" xref: KEGG COMPOUND:C07218 "KEGG COMPOUND" relationship: has_role CHEBI:35941 is_a: CHEBI:27162 relationship: has_functional_parent CHEBI:28969 [Term] id: CHEBI:8613 name: psilocin def: "A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or \"magic mushrooms\")." [] synonym: "N,N-dimethyl-4-hydroxytryptamine" RELATED [NIST Chemistry WebBook:] synonym: "Psilocin" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2cccc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCIYGNTAMCTRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:160503 "Beilstein Registry Number" xref: KEGG COMPOUND:C08312 "KEGG COMPOUND" xref: ChemIDplus:520-53-6 "CAS Registry Number" xref: ChEMBL:202382 "ChEMBL COMPOUND" xref: KEGG COMPOUND:520-53-6 "CAS Registry Number" xref: NIST Chemistry WebBook:520-53-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:28969 relationship: has_role CHEBI:35499 is_a: CHEBI:48274 [Term] id: CHEBI:8614 name: psilocybin def: "The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or \"magic mushrooms\")." [] synonym: "psilocin phosphate ester" RELATED [ChemIDplus:] synonym: "4-phosphoryloxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "psilocybine" RELATED INN [ChemIDplus:] synonym: "Psilocybine" RELATED [KEGG COMPOUND:] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Indocybin" RELATED [ChemIDplus:] synonym: "psilocybinum" RELATED INN [ChemIDplus:] synonym: "Psilocybin" EXACT [KEGG COMPOUND:] synonym: "O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "C12H17N2O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDSEJDULKLHCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:273158 "Beilstein Registry Number" xref: ChemIDplus:520-52-5 "CAS Registry Number" xref: KEGG COMPOUND:520-52-5 "CAS Registry Number" xref: NIST Chemistry WebBook:520-52-5 "CAS Registry Number" xref: ChEMBL:431146 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07576 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:8613 is_a: CHEBI:48274 relationship: has_role CHEBI:35499 [Term] id: CHEBI:27175 name: tyramines def: "Aralkylamino compounds which contain a tyramine skeleton." [] is_a: CHEBI:33853 is_a: CHEBI:64365 [Term] id: CHEBI:17818 name: N-feruloyltyramine alt_id: CHEBI:21701 alt_id: CHEBI:7272 alt_id: CHEBI:12500 def: "A tyramine that has formula C18H19NO4." [] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Moupinamide" RELATED [ChemIDplus:] synonym: "N-Feruloyltyramine" EXACT [KEGG COMPOUND:] synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65646-26-6 "CAS Registry Number" xref: ChEMBL:445023 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02717 "KEGG COMPOUND" is_a: CHEBI:27175 [Term] id: CHEBI:17458 name: N-methyltyramine alt_id: CHEBI:12524 alt_id: CHEBI:21775 alt_id: CHEBI:7327 def: "A tyramine that has formula C9H13NO." [] synonym: "4-Hydroxy-N-methylphenethylamine" RELATED [ChemIDplus:] synonym: "Methyl-4-tyramine" RELATED [ChEBI:] synonym: "4-[2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(2-Methylaminoethyl)phenol" RELATED [ChemIDplus:] synonym: "N-Methyltyramine" EXACT [KEGG COMPOUND:] synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:370-98-9 "CAS Registry Number" xref: KEGG COMPOUND:370-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C02442 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58155 is_a: CHEBI:27175 [Term] id: CHEBI:63534 name: monoamine def: "An aralylamino compound which contains one amino group connected to an aromatic ring by a two-carbon chain. Monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes." [] synonym: "monoamines" RELATED [ChEBI:] synonym: "naturally occurring monoamine" RELATED [ChEBI:] synonym: "naturally occurring monoamines" RELATED [ChEBI:] xref: CiteXplore:22342987 "PubMed citation" xref: CiteXplore:21993877 "PubMed citation" xref: CiteXplore:21822758 "PubMed citation" xref: CiteXplore:22005599 "PubMed citation" xref: CiteXplore:22082101 "PubMed citation" xref: CiteXplore:22153577 "PubMed citation" xref: CiteXplore:22371656 "PubMed citation" xref: CiteXplore:22218931 "PubMed citation" xref: CiteXplore:22213370 "PubMed citation" is_a: CHEBI:64365 [Term] id: CHEBI:25375 name: monoamine molecular messenger def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] synonym: "monoamine" RELATED [UniProt:] synonym: "monoamines" RELATED [ChEBI:] synonym: "monamines" RELATED [ChEBI:] relationship: has_role CHEBI:33280 is_a: CHEBI:63534 [Term] id: CHEBI:25540 name: neonicotinoid insectide def: "A class of neuro-active insecticides chemically related to nicotine." [] synonym: "nicotinoid insectides" RELATED [ChEBI:] synonym: "neonicotinoid insectides" RELATED [ChEBI:] synonym: "nicotinoid insectide" RELATED [ChEBI:] xref: Wikipedia:Neonicotinoid "Wikipedia" relationship: has_role CHEBI:24852 is_a: CHEBI:50047 relationship: has_role CHEBI:47958 relationship: has_role CHEBI:50911 [Term] id: CHEBI:25498 name: neonicotinamides is_a: CHEBI:25540 [Term] id: CHEBI:39163 name: acetamiprid def: "A neonicotinoid insectide that has formula C10H11ClN4." [] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8546705 "Beilstein Registry Number" xref: ChemIDplus:160430-64-8 "CAS Registry Number" is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:25540 [Term] id: CHEBI:39164 name: (E)-acetamiprid def: "An acetamiprid that has formula C10H11ClN4." [] synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" RELATED [ChemIDplus:] synonym: "Acetamiprid" RELATED [ChemIDplus:] synonym: "(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-RIYZIHGNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:528877 "ChEMBL COMPOUND" xref: Beilstein:8315700 "Beilstein Registry Number" xref: ChemIDplus:135410-20-7 "CAS Registry Number" is_a: CHEBI:39163 is_a: CHEBI:39167 [Term] id: CHEBI:39165 name: (Z)-acetamiprid def: "An acetamiprid that has formula C10H11ClN4." [] synonym: "(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N/C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-ZSOIEALJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8409860 "Beilstein Registry Number" is_a: CHEBI:39163 [Term] id: CHEBI:39175 name: thiacloprid def: "A chloropyridyl insecticide that has formula C10H9ClN4S." [] synonym: "(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide" RELATED [ChemIDplus:] synonym: "Calypso" RELATED [ChemIDplus:] synonym: "{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiacloprid" EXACT [ChemIDplus:] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCSC2=NC#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8553379 "Beilstein Registry Number" xref: ChemIDplus:111988-49-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:39167 is_a: CHEBI:35622 is_a: CHEBI:25540 [Term] id: CHEBI:39176 name: (Z)-thiacloprid def: "A thiacloprid that has formula C10H9ClN4S." [] synonym: "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCS\\C2=N/C#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8983861 "Beilstein Registry Number" xref: ChEMBL:567685 "ChEMBL COMPOUND" is_a: CHEBI:39175 [Term] id: CHEBI:39171 name: nitenpyram def: "A C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group." [] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFRPSFYHXJZSBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10789501 "PubMed citation" xref: CiteXplore:21714058 "PubMed citation" xref: Beilstein:8553513 "Beilstein Registry Number" xref: Reaxys:8553513 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:35716 is_a: CHEBI:39172 relationship: has_role CHEBI:24852 is_a: CHEBI:25540 [Term] id: CHEBI:39170 name: (E)-nitenpyram def: "A nitenpyram that has formula C11H15ClN4O2." [] synonym: "(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "nitenpyram" RELATED [ChemIDplus:] synonym: "(E)-nitenpyram" EXACT [ChemIDplus:] synonym: "(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine" RELATED [ChemIDplus:] synonym: "TI 304" RELATED [ChemIDplus:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "CCN(Cc1ccc(Cl)nc1)C(\\NC)=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=CFRPSFYHXJZSBI-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150824-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C18511 "KEGG COMPOUND" xref: ChEMBL:528701 "ChEMBL COMPOUND" xref: Beilstein:8489488 "Beilstein Registry Number" is_a: CHEBI:39167 is_a: CHEBI:39171 [Term] id: CHEBI:30228 name: azanetriyl group synonym: "nitrilo" EXACT IUPAC_NAME [IUPAC:] synonym: "-N<" RELATED [IUPAC:] synonym: "azanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16134 is_a: CHEBI:52899 [Term] id: CHEBI:15571 name: hydrazine alt_id: CHEBI:14413 alt_id: CHEBI:24630 alt_id: CHEBI:5777 alt_id: CHEBI:10842 def: "An azane that has formula H4N2." [] synonym: "H2NNH2" RELATED [IUPAC:] synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazin" RELATED [ChEBI:] synonym: "diamine" RELATED [ChemIDplus:] synonym: "nitrogen hydride" RELATED [ChemIDplus:] synonym: "diazane" EXACT IUPAC_NAME [IUPAC:] synonym: "N2H4" RELATED [IUPAC:] synonym: "Hydrazine" EXACT [KEGG COMPOUND:] synonym: "H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4N2/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-01-2 "CAS Registry Number" xref: Gmelin:190 "Gmelin Registry Number" xref: Beilstein:878137 "Beilstein Registry Number" xref: ChEMBL:799525 "ChEMBL COMPOUND" xref: UM-BBD:c0651 "UM-BBD compID" xref: KEGG COMPOUND:302-01-2 "CAS Registry Number" xref: KEGG COMPOUND:C05361 "KEGG COMPOUND" is_a: CHEBI:35107 relationship: is_conjugate_acid_of CHEBI:30095 relationship: is_conjugate_base_of CHEBI:35324 is_a: CHEBI:24631 [Term] id: CHEBI:30092 name: hydrazino group synonym: "-NHNH2" RELATED [IUPAC:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazino" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 is_a: CHEBI:24433 [Term] id: CHEBI:30097 name: hydrazinylidene group synonym: "diazanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=NNH2" RELATED [IUPAC:] synonym: "hydrazinylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 is_a: CHEBI:24433 [Term] id: CHEBI:30098 name: hydrazine-1,2-diyl group synonym: "diazane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-HNNH-" RELATED [IUPAC:] synonym: "hydrazine-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 is_a: CHEBI:24433 [Term] id: CHEBI:30107 name: hydrazinediylidene group synonym: "hydrazinediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "diazane-1,2-diylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=NN=" RELATED [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 is_a: CHEBI:24433 [Term] id: CHEBI:38662 name: carbazic acid def: "An one-carbon compound that has formula CH4N2O2." [] synonym: "hydrazinecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbazic acid" EXACT [ChemIDplus:] synonym: "alpha-azaglycine" RELATED [ChemIDplus:] synonym: "CH4N2O2" RELATED FORMULA [ChEBI:] synonym: "NNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OWIUPIRUAQMTTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130427 "Gmelin Registry Number" xref: ChemIDplus:471-31-8 "CAS Registry Number" xref: Beilstein:1699883 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:15571 is_a: CHEBI:25384 is_a: CHEBI:64708 [Term] id: CHEBI:38660 name: bifenazate def: "A carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol." [] synonym: "propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate" RELATED [IUPAC:] synonym: "C17H20N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHLKTXFWDRXILV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9632665 "Beilstein Registry Number" xref: Reaxys:9632665 "Reaxys Registry Number" xref: CiteXplore:19771398 "PubMed citation" xref: Patent:CN101669508 "Patent" xref: CiteXplore:19165831 "PubMed citation" xref: Patent:WO9310083 "Patent" xref: ChEMBL:1313416 "ChEMBL COMPOUND" xref: CiteXplore:18593182 "PubMed citation" xref: KEGG COMPOUND:C18589 "KEGG COMPOUND" xref: CiteXplore:20685616 "PubMed citation" xref: Patent:CN101669496 "Patent" xref: CiteXplore:17880043 "PubMed citation" xref: Patent:US5367093 "Patent" xref: CiteXplore:17972019 "PubMed citation" xref: NIST Chemistry WebBook:149877-41-8 "CAS Registry Number" xref: CiteXplore:20735493 "PubMed citation" xref: CiteXplore:19330529 "PubMed citation" xref: CiteXplore:20309850 "PubMed citation" xref: CiteXplore:19253653 "PubMed citation" xref: ChemIDplus:149877-41-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:17097 relationship: has_role CHEBI:22153 relationship: has_functional_parent CHEBI:38662 is_a: CHEBI:33308 [Term] id: CHEBI:30094 name: diazenium def: "A nitrogen hydride that has formula H3N2." [] synonym: "N2H3+" RELATED [NIST Chemistry WebBook:] synonym: "diazenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N=NH(+)" RELATED [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "N=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2/c1-2/h1-2H/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:37369-93-0 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:30104 name: diazanetriide def: "A nitrogen hydride that has formula HN2." [] synonym: "diazanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "NNH(3-)" RELATED [IUPAC:] synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "[H][N-][N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN2/c1-2/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUIGRIXKYUMMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30101 relationship: is_conjugate_base_of CHEBI:30100 relationship: is_conjugate_acid_of CHEBI:29278 [Term] id: CHEBI:30095 name: hydrazinide def: "A nitrogen hydride that has formula H3N2." [] synonym: "diazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH(-)" RELATED [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "N[NH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N2/c1-2/h1H,2H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPXMKIXDFWLRAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:15571 relationship: is_conjugate_acid_of CHEBI:30100 relationship: is_conjugate_acid_of CHEBI:30101 [Term] id: CHEBI:30101 name: hydrazine-1,1-diide def: "A nitrogen hydride that has formula H2N2." [] synonym: "[NNH2](2-)" RELATED [ChEBI:] synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NN(2-)" RELATED [IUPAC:] synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2/c1-2/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWVSCDAZIIBQAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30095 relationship: is_conjugate_acid_of CHEBI:30104 [Term] id: CHEBI:30093 name: hydrazinyl def: "A nitrogen hydride that has formula H3N2." [] synonym: "trihydridodinitrogen(N--N)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl radical" RELATED [NIST Chemistry WebBook:] synonym: "H2NNH(.)" RELATED [IUPAC:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "[H][N]N([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N2/c1-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LURQBQNWDYASPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13598-46-4 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:29449 name: hydrogen azide def: "A nitrogen hydride that has formula HN3." [] synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N3H" RELATED [IUPAC:] synonym: "triazoic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrazoic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen azide" EXACT [IUPAC:] synonym: "[NNNH]" RELATED [IUPAC:] synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN3" RELATED FORMULA [ChEBI:] synonym: "N=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN3/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUINSXZKUKVTMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:773 "Gmelin Registry Number" xref: ChEMBL:410020 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7782-79-8 "CAS Registry Number" xref: ChemIDplus:7782-79-8 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:40910 [Term] id: CHEBI:30103 name: diazenide def: "A nitrogen hydride that has formula HN2." [] synonym: "N=NH(-)" RELATED [IUPAC:] synonym: "diazenide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "N=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN2/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCXGOPPNHTWEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30096 relationship: is_conjugate_acid_of CHEBI:29277 [Term] id: CHEBI:30102 name: diazynium def: "A nitrogen hydride that has formula HN2." [] synonym: "HN2+" RELATED [NIST Chemistry WebBook:] synonym: "N#NH(+)" RELATED [IUPAC:] synonym: "diazynium" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12357-66-3 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30099 relationship: is_conjugate_acid_of CHEBI:17997 [Term] id: CHEBI:30108 name: diazyn-1-ium-1-yl group synonym: "-N(+)#N" RELATED [IUPAC:] synonym: "diazyn-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30102 is_a: CHEBI:64770 [Term] id: CHEBI:35324 name: hydrazinium(1+) def: "A nitrogen hydride that has formula H5N2." [] synonym: "hydrazinium" EXACT IUPAC_NAME [IUPAC:] synonym: "diazanium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH3(+)" RELATED [IUPAC:] synonym: "N2H5(+)" RELATED [IUPAC:] synonym: "H5N2" RELATED FORMULA [ChEBI:] synonym: "N[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4N2/c1-2/h1-2H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:183 "Gmelin Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:15571 relationship: is_conjugate_base_of CHEBI:35325 [Term] id: CHEBI:35325 name: hydrazinium(2+) def: "A nitrogen hydride that has formula H6N2." [] synonym: "H3NNH3(2+)" RELATED [IUPAC:] synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H6N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6N2/c1-2/h1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIDREYHESYMPRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:186 "Gmelin Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:35324 [Term] id: CHEBI:35468 name: triazene def: "A nitrogen hydride that has formula H3N3." [] synonym: "triaz-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "triazene" EXACT [NIST Chemistry WebBook:] synonym: "1-triazene" RELATED [ChemIDplus:] synonym: "H3N3" RELATED FORMULA [ChemIDplus:] synonym: "NN=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N3/c1-3-2/h(H3,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYNNSCRYTDRFCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15056-34-5 "CAS Registry Number" xref: Gmelin:49028 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15056-34-5 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:47692 name: 2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl\}ethyl acetate is_a: CHEBI:38338 relationship: has_parent_hydride CHEBI:35468 is_a: CHEBI:47622 is_a: CHEBI:36683 [Term] id: CHEBI:50155 name: triazane def: "A nitrogen hydride that has formula H5N3." [] synonym: "triazane" EXACT IUPAC_NAME [IUPAC:] synonym: "H5N3" RELATED FORMULA [ChEBI:] synonym: "NNN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5N3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHOFAHZHOBVGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24980 "Gmelin Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:29345 name: hydridonitrogen(2+) def: "A nitrogen hydride that has formula HN." [] synonym: "azanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(2+)" RELATED [IUPAC:] synonym: "hydridonitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUNAKNHICFSSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:35879 name: phosphorus hydride synonym: "phosphorus hydrides" RELATED [ChEBI:] is_a: CHEBI:26082 is_a: CHEBI:35881 [Term] id: CHEBI:35878 name: phosphanes def: "The saturated hydrides of tervalent phosphorus having the general formula PnHn+2." [] synonym: "phosphanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35879 [Term] id: CHEBI:30278 name: phosphane def: "The simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached." [] synonym: "fosfano" RELATED [IUPAC:] synonym: "fosfina" RELATED [IUPAC:] synonym: "phosphine" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PH3" RELATED [IUPAC:] synonym: "[PH3]" RELATED [IUPAC:] synonym: "Phosphorwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3P/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:287 "Gmelin Registry Number" xref: CiteXplore:12694741 "PubMed citation" xref: ChemIDplus:7803-51-2 "CAS Registry Number" xref: CiteXplore:11841601 "PubMed citation" xref: NIST Chemistry WebBook:7803-51-2 "CAS Registry Number" xref: CiteXplore:21894233 "PubMed citation" xref: Reaxys:3600171 "Reaxys Registry Number" xref: Wikipedia:Phosphane "Wikipedia" is_a: CHEBI:35878 is_a: CHEBI:35883 relationship: is_conjugate_base_of CHEBI:30282 relationship: is_conjugate_acid_of CHEBI:29938 is_a: CHEBI:37176 relationship: has_role CHEBI:25944 relationship: has_role CHEBI:50903 [Term] id: CHEBI:30206 name: phosphanetriyl group synonym: ">P-" RELATED [IUPAC:] synonym: "phosphanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 is_a: CHEBI:24433 [Term] id: CHEBI:29944 name: phosphanediyl group synonym: "phosphanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">PH" RELATED [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 is_a: CHEBI:24433 [Term] id: CHEBI:29936 name: phosphanyl group synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-PH2" RELATED [ChEBI:] synonym: "H2P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 is_a: CHEBI:24433 [Term] id: CHEBI:29945 name: phosphanylidene group synonym: "=PH" RELATED [IUPAC:] synonym: "phosphanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 is_a: CHEBI:24433 [Term] id: CHEBI:63258 name: phosphine derivative is_a: CHEBI:26082 relationship: has_parent_hydride CHEBI:30278 [Term] id: CHEBI:63213 name: TCEP def: "A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent." [] synonym: "tris(2-carboxyethyl)phosphine" RELATED [SUBMITTER:] synonym: "3,3',3''-phosphinidynetrispropanoic acid" RELATED [ChEBI:] synonym: "3,3',3\"-phosphanetriyltripropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15O6P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCP(CCC(O)=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=PZBFGYYEXUXCOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1712644 "Reaxys Registry Number" xref: ChemIDplus:5961-85-3 "CAS Registry Number" xref: ChEMBL:384063 "ChEMBL COMPOUND" xref: Wikipedia:TCEP "Wikipedia" is_a: CHEBI:27093 relationship: has_role CHEBI:63247 is_a: CHEBI:63258 [Term] id: CHEBI:35893 name: triphosphane def: "A phosphane that has formula H5P3." [] synonym: "triphosphine" RELATED [NIST Chemistry WebBook:] synonym: "triphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "H5P3" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5P3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHPEWAHFNDNIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13597-70-1 "CAS Registry Number" is_a: CHEBI:35878 [Term] id: CHEBI:51650 name: diphosphanes def: "Compounds containing two phosphane groups linked directly by a P-P bond or via a hydrocarbon bridge." [] synonym: "diphosphines" RELATED [ChEBI:] is_a: CHEBI:35878 [Term] id: CHEBI:35880 name: diphosphane def: "The simplest of the diphosphanes, consisting of two covelently linked phosphorus atoms each carrying two hydrogens." [] synonym: "diphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "P2H4" RELATED [IUPAC:] synonym: "biphosphine" RELATED [ChEBI:] synonym: "diphosphine" RELATED [NIST Chemistry WebBook:] synonym: "H4P2" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4P2/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VURFVHCLMJOLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13445-50-6 "CAS Registry Number" xref: ChemIDplus:13445-50-6 "CAS Registry Number" xref: Wikipedia:Diphosphane "Wikipedia" xref: Reaxys:13729060 "Reaxys Registry Number" is_a: CHEBI:51650 [Term] id: CHEBI:30669 name: 1,2-bis(diphenylphosphino)ethane def: "A diphosphane that has formula C26H24P2." [] synonym: "1,2-bis(diphenylphosphino)-ethane" RELATED [NIST Chemistry WebBook:] synonym: "ethane-1,2-diylbis(diphenylphosphane)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphos" RELATED [NIST Chemistry WebBook:] synonym: "bis(diphenylphosphine)ethane" RELATED [ChemIDplus:] synonym: "dppe" RELATED [IUPAC:] synonym: "1,2-bis(diphenylphosphino)ethane" EXACT [IUPAC:] synonym: "C26H24P2" RELATED FORMULA [ChEBI:] synonym: "C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMZQPDHXULLKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1663-45-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1663-45-2 "CAS Registry Number" xref: Beilstein:761261 "Beilstein Registry Number" xref: Gmelin:9052 "Gmelin Registry Number" xref: ChEMBL:209279 "ChEMBL COMPOUND" is_a: CHEBI:35886 is_a: CHEBI:51650 [Term] id: CHEBI:30285 name: phosphorane def: "A phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class." [] synonym: "lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PH5" RELATED [IUPAC:] synonym: "phosphorane" EXACT [IUPAC:] synonym: "H5P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5P/h1H5" RELATED InChI [ChEBI:] synonym: "InChIKey=VBQCHPIMZGQLAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24758 "Gmelin Registry Number" xref: Reaxys:13319971 "Reaxys Registry Number" xref: ChemIDplus:13769-19-2 "CAS Registry Number" xref: Wikipedia:Phosphorane "Wikipedia" is_a: CHEBI:35892 is_a: CHEBI:35879 is_a: CHEBI:37176 [Term] id: CHEBI:30284 name: lambda(5)-phosphanyl group synonym: "lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-PH4" RELATED [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:30285 [Term] id: CHEBI:30282 name: phosphonium def: "An onium cation that has formula H4P." [] synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PH4(+)" RELATED [IUPAC:] synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH4](+)" RELATED [ChEBI:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "[H][P+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3P/h1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:292 "Gmelin Registry Number" is_a: CHEBI:35879 relationship: is_conjugate_acid_of CHEBI:30278 is_a: CHEBI:50313 [Term] id: CHEBI:30279 name: phosphaniumyl group synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-PH3(+)" RELATED [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30282 is_a: CHEBI:64770 [Term] id: CHEBI:30204 name: tetrafluorophosphonium def: "A phosphorus halide that has formula F4P." [] synonym: "tetrafluoridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PF4+" RELATED [NIST Chemistry WebBook:] synonym: "PF4(+)" RELATED [IUPAC:] synonym: "tetrafluorophosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[PF4](+)" RELATED [MolBase:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4P/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHEJMCHRGUAKFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:745787 "Gmelin Registry Number" xref: MolBase:1236 "MolBase" relationship: has_parent_hydride CHEBI:30282 is_a: CHEBI:37378 [Term] id: CHEBI:29938 name: phosphanide def: "A phosphorus hydride that has formula H2P." [] synonym: "phosphanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2](-)" RELATED [ChEBI:] synonym: "PH2(-)" RELATED [IUPAC:] synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphino anion" RELATED [NIST Chemistry WebBook:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2P/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWFHNVJSWEXLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:284 "Gmelin Registry Number" is_a: CHEBI:35879 relationship: is_conjugate_base_of CHEBI:30278 [Term] id: CHEBI:29942 name: phosphanediide def: "A phosphorus hydride that has formula HP." [] synonym: "hydridophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "PH(2-)" RELATED [IUPAC:] synonym: "[PH](2-)" RELATED [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HP/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFMFSYJCQZKIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184229 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:30283 name: phosphanuide def: "A phosphorus hydride that has formula H4P." [] synonym: "[PH4](-)" RELATED [ChEBI:] synonym: "tetrahydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "PH4(-)" RELATED [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "[H][P-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4P/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCPPNAIFLQTYRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35879 [Term] id: CHEBI:29940 name: hydridophosphorus(1+) def: "A phosphorus hydride that has formula HP." [] synonym: "[PH](+)" RELATED [ChEBI:] synonym: "hydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HP+" RELATED [NIST Chemistry WebBook:] synonym: "phosphanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PH(+)" RELATED [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HP/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTNABWEZDTKEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68406 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29943 name: hydridophosphorus(2+) def: "A phosphorus hydride that has formula HP." [] synonym: "hydridophosphorus(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PH(2+)" RELATED [IUPAC:] synonym: "[PH](2+)" RELATED [ChEBI:] synonym: "phosphanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HP/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGJPHIJUASCCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68407 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29935 name: phosphanyl def: "A phosphorus hydride that has formula H2P." [] synonym: "phosphino" RELATED [NIST Chemistry WebBook:] synonym: "dihydridophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PH2(.)" RELATED [IUPAC:] synonym: "phosphino radical" RELATED [NIST Chemistry WebBook:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2P/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVZVCSNXTFCBQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13765-43-0 "CAS Registry Number" xref: Gmelin:283 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29937 name: phosphanylium def: "A phosphorus hydride that has formula H2P." [] synonym: "PH2+" RELATED [NIST Chemistry WebBook:] synonym: "[PH2](+)" RELATED [ChEBI:] synonym: "phosphanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "PH2(+)" RELATED [IUPAC:] synonym: "dihydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2P/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCEAQYMTODNVSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12339-26-3 "CAS Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29941 name: hydridophosphate(1-) def: "A phosphorus hydride that has formula HP." [] synonym: "[PH](-)" RELATED [ChEBI:] synonym: "PH(-)" RELATED [IUPAC:] synonym: "hydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphinidene anion" RELATED [NIST Chemistry WebBook:] synonym: "phosphanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HP/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRUBMEWWHJUCBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:280 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29939 name: hydridophosphorus(.) (triplet) def: "A phosphorus hydride that has formula HP." [] synonym: "PH(2.)" RELATED [IUPAC:] synonym: "hydridophosphorus(.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "(PH)(2.)" RELATED [ChEBI:] synonym: "phosphanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinidene" RELATED [NIST Chemistry WebBook:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HP/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHEPBYXIRTUNPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:279 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13967-14-1 "CAS Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:35822 name: arsenic hydride synonym: "arsenic hydrides" RELATED [ChEBI:] is_a: CHEBI:22632 is_a: CHEBI:35881 [Term] id: CHEBI:35823 name: arsanes def: "The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2." [] synonym: "arsanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35822 [Term] id: CHEBI:47217 name: arsane alt_id: CHEBI:47215 alt_id: CHEBI:22636 def: "An arsine that has formula AsH3." [] synonym: "[AsH3]" RELATED [IUPAC:] synonym: "arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "arsenic trihydride" RELATED [NIST Chemistry WebBook:] synonym: "arsenous hydride" RELATED [NIST Chemistry WebBook:] synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsine" RELATED [NIST Chemistry WebBook:] synonym: "AsH3" RELATED [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFQJDQYXXHULB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:599 "Gmelin Registry Number" xref: MolBase:1657 "MolBase" xref: ChemIDplus:7784-42-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-42-1 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:30272 relationship: is_conjugate_acid_of CHEBI:29755 is_a: CHEBI:22637 is_a: CHEBI:35823 is_a: CHEBI:37176 [Term] id: CHEBI:29759 name: arsanyl group synonym: "-AsH2" RELATED [IUPAC:] synonym: "arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:47217 [Term] id: CHEBI:29763 name: arsanediyl group synonym: "arsanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">AsH" RELATED [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 is_a: CHEBI:24433 [Term] id: CHEBI:29766 name: arsanetriyl group synonym: "arsanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">As-" RELATED [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 is_a: CHEBI:24433 [Term] id: CHEBI:29764 name: arsanylidene group synonym: "=AsH" RELATED [IUPAC:] synonym: "arsanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 is_a: CHEBI:24433 [Term] id: CHEBI:27130 name: trimethylarsine def: "An arsine that is arsane in which each of the hydrogens is substituted by a methyl group." [] synonym: "AsMe3" RELATED [ChEBI:] synonym: "(CH3)3As" RELATED [NIST Chemistry WebBook:] synonym: "trimethylarsine" EXACT [UM-BBD:] synonym: "trimethylarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9As/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTDIUWINAKAPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0755 "UM-BBD compID" xref: ChemIDplus:1730780 "Beilstein Registry Number" xref: NIST Chemistry WebBook:593-88-4 "CAS Registry Number" xref: Gmelin:141657 "Gmelin Registry Number" xref: ChemIDplus:593-88-4 "CAS Registry Number" is_a: CHEBI:22637 relationship: has_parent_hydride CHEBI:47217 [Term] id: CHEBI:33110 name: diarsane def: "An arsane that has formula As2H4." [] synonym: "diarsine" RELATED [NIST Chemistry WebBook:] synonym: "diarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsAsH2" RELATED [IUPAC:] synonym: "As2H4" RELATED [IUPAC:] synonym: "As2H4" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YASNYMOWPQKVTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:15942-63-9 "CAS Registry Number" xref: Gmelin:404509 "Gmelin Registry Number" is_a: CHEBI:35823 [Term] id: CHEBI:33105 name: arsanyl alt_id: CHEBI:29758 alt_id: CHEBI:29756 def: "An arsenic hydride that has formula AsH2." [] synonym: "AsH2(.)" RELATED [IUPAC:] synonym: "dihydridoarsenic(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsanyl" EXACT [IUPAC:] synonym: "(AsH2)(.)" RELATED [IUPAC:] synonym: "arsenic dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLQSSCFYCXIQDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14644-45-2 "CAS Registry Number" is_a: CHEBI:35822 [Term] id: CHEBI:29757 name: arsanylium def: "An arsenic hydride that has formula AsH2." [] synonym: "arsanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH2](+)" RELATED [IUPAC:] synonym: "dihydridoarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZSKDKRFCIVHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:29755 name: arsanide def: "An arsenic hydride that has formula AsH2." [] synonym: "[AsH2](-)" RELATED [IUPAC:] synonym: "arsanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRQOYSLXOZXEBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217243 "Gmelin Registry Number" is_a: CHEBI:35822 relationship: is_conjugate_base_of CHEBI:47217 [Term] id: CHEBI:33104 name: hydridoarsenic(2.) (triplet) alt_id: CHEBI:29762 alt_id: CHEBI:29761 def: "An arsenic hydride that has formula HAs." [] synonym: "arsenic monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH" RELATED [IUPAC:] synonym: "hydridoarsenic(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH(2.)" RELATED [IUPAC:] synonym: "(AsH)(2.)" RELATED [IUPAC:] synonym: "arsanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "[As][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIESIEAPEWREMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12628-08-9 "CAS Registry Number" is_a: CHEBI:35822 [Term] id: CHEBI:29765 name: arsanebis(ylium) def: "An arsenic hydride that has formula AsH." [] synonym: "arsanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoarsenic(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH](2+)" RELATED [IUPAC:] synonym: "AsH" RELATED FORMULA [ChEBI:] synonym: "[As++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VPSJRUBCEQNPLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:29760 name: arsanediide def: "An arsenic hydride that has formula HAs." [] synonym: "arsanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH](2-)" RELATED [IUPAC:] synonym: "hydridoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "[As--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UOWHSMYNIXWQIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:35839 name: arsorane def: "A member of the arsoranes that has formula AsH5." [] synonym: "arsorane" EXACT [IUPAC:] synonym: "lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH5" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH5/h1H5" RELATED InChI [ChEBI:] synonym: "InChIKey=FFBCLZHRHDRKFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:693277 "Gmelin Registry Number" is_a: CHEBI:35840 is_a: CHEBI:35822 is_a: CHEBI:37176 [Term] id: CHEBI:30273 name: lambda(5)-arsanyl group synonym: "-AsH4" RELATED [IUPAC:] synonym: "lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:35839 [Term] id: CHEBI:35867 name: pentamethyl-lambda(5)-arsane def: "An arsorane that has formula C5H15As." [] synonym: "pentamethyl-lambda(5)-arsane" EXACT [ChEBI:] synonym: "C5H15As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H15As/c1-6(2,3,4)5/h1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDSAOAAHSNXHIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2408247 "Beilstein Registry Number" is_a: CHEBI:35840 relationship: has_parent_hydride CHEBI:35839 [Term] id: CHEBI:35870 name: diarsenide def: "An arsenic hydride that has formula As2H." [] synonym: "As2H(-)" RELATED [ChEBI:] synonym: "diarsenide" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs=As(-)" RELATED [IUPAC:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "[H][As]=[As-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKLYOGOQRCNZSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:35872 name: diarsanetriide def: "An arsenic hydride that has formula As2H." [] synonym: "diarsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsAs(3-)" RELATED [IUPAC:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "[AsH-][As--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H/c1-2/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIKGIPSHGTXOOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:15939 name: glycyrrhizinic acid alt_id: CHEBI:24418 alt_id: CHEBI:5508 def: "A diarsanetriide that has formula C42H62O16." [] synonym: "glycyrrhizic acid" RELATED [UniProt:] synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "Glycyrrhizic acid" RELATED [KEGG COMPOUND:] synonym: "Glycyrrhizin" RELATED [KEGG COMPOUND:] synonym: "C42H62O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:449663 "ChEMBL COMPOUND" xref: Beilstein:77922 "Beilstein Registry Number" xref: ChemIDplus:1405-86-3 "CAS Registry Number" xref: KEGG COMPOUND:1405-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:24302 is_a: CHEBI:35872 is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:29807 [Term] id: CHEBI:33107 name: diarsene def: "An arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen." [] synonym: "As2H2" RELATED [IUPAC:] synonym: "diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs=AsH" RELATED [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[AsH]=[AsH]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:16862574 "Reaxys Registry Number" xref: Gmelin:404507 "Gmelin Registry Number" is_a: CHEBI:35822 is_a: CHEBI:50954 [Term] id: CHEBI:33108 name: trans-diarsene def: "A diarsene that has formula As2H2." [] synonym: "(E)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[H]\\[As]=[As]\\[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:935570 "Gmelin Registry Number" is_a: CHEBI:33107 [Term] id: CHEBI:33109 name: cis-diarsene def: "A diarsene that has formula As2H2." [] synonym: "(Z)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[H]\\[As]=[As]/[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:935571 "Gmelin Registry Number" is_a: CHEBI:33107 [Term] id: CHEBI:36918 name: antimony hydride synonym: "antimony hydrides" RELATED [ChEBI:] is_a: CHEBI:35881 is_a: CHEBI:36919 [Term] id: CHEBI:30288 name: stibane def: "An antimony hydride that has formula H3Sb." [] synonym: "stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimonwasserstoff" RELATED [ChEBI:] synonym: "[SbH3]" RELATED [MolBase:] synonym: "stibine" RELATED [NIST Chemistry WebBook:] synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "SbH3" RELATED [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUULRIDHGPHMNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1658 "MolBase" xref: Gmelin:795 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7803-52-3 "CAS Registry Number" xref: ChemIDplus:7803-52-3 "CAS Registry Number" is_a: CHEBI:36918 relationship: is_conjugate_base_of CHEBI:30292 is_a: CHEBI:37176 [Term] id: CHEBI:30292 name: stibonium def: "An antimony hydride that has formula H4Sb." [] synonym: "stibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoantimony(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbH4(+)" RELATED [IUPAC:] synonym: "[SbH4](+)" RELATED [ChEBI:] synonym: "stibonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.4H/q+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HISNRBVYBOVKMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36918 relationship: is_conjugate_acid_of CHEBI:30288 is_a: CHEBI:50313 [Term] id: CHEBI:30291 name: stibaniumyl group synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SbH3(+)" RELATED [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30292 is_a: CHEBI:64770 [Term] id: CHEBI:36925 name: stiborane def: "An antimony hydride that has formula H5Sb." [] synonym: "stiborane" EXACT [IUPAC:] synonym: "lambda(5)-stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QGKXPQUVEJEHQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:504808 "Gmelin Registry Number" is_a: CHEBI:36918 is_a: CHEBI:37176 [Term] id: CHEBI:30293 name: lambda(5)-stibanyl group synonym: "lambda(5)-stibanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SbH4" RELATED [IUPAC:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:36925 is_a: CHEBI:24433 [Term] id: CHEBI:37197 name: bismuth hydride synonym: "bismuth hydrides" RELATED [ChEBI:] is_a: CHEBI:37196 is_a: CHEBI:35881 [Term] id: CHEBI:30421 name: bismuthane def: "A bismuth hydride that has formula BiH3." [] synonym: "bismuthine" RELATED [NIST Chemistry WebBook:] synonym: "bismuth trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED [IUPAC:] synonym: "bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridobismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "[BiH3]" RELATED [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPBOBPIKWGUSQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1083 "Gmelin Registry Number" xref: ChemIDplus:18288-22-7 "CAS Registry Number" xref: NIST Chemistry WebBook:18288-22-7 "CAS Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37197 relationship: is_conjugate_base_of CHEBI:30422 [Term] id: CHEBI:30422 name: bismuthonium def: "A bismuth hydride that has formula BiH4." [] synonym: "[BiH4](+)" RELATED [ChEBI:] synonym: "BiH4(+)" RELATED [IUPAC:] synonym: "bismuthonium" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridobismuth(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "[H][Bi+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.4H/q+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YRPWLKVCRKAUAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37197 relationship: is_conjugate_acid_of CHEBI:30421 is_a: CHEBI:50313 [Term] id: CHEBI:37198 name: bismuthorane def: "A bismuth hydride that has formula BiH5." [] synonym: "BiH5" RELATED [IUPAC:] synonym: "lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthorane" EXACT [IUPAC:] synonym: "BiH5" RELATED FORMULA [ChEBI:] synonym: "[H][Bi]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.5H" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGXAIYELMOIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:504865 "Gmelin Registry Number" xref: Gmelin:504864 "Gmelin Registry Number" is_a: CHEBI:37197 is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:49041 [Term] id: CHEBI:30425 name: lambda(5)-bismuthanylidene group synonym: "H3Bi=" RELATED [IUPAC:] synonym: "=BiH3" RELATED [IUPAC:] synonym: "lambda(5)-bismuthanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:37198 [Term] id: CHEBI:37199 name: dichloro(triphenyl)bismuthorane def: "An organobismuth compound that has formula C18H15BiCl2." [] synonym: "triphenylbismuth dichloride" RELATED [ChemIDplus:] synonym: "dichlorotris(phenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "dichlorotriphenylbismuth" RELATED [ChemIDplus:] synonym: "dichloro(triphenyl)bismuthorane" EXACT [IUPAC:] synonym: "(C6H5)3BiCl2" RELATED [IUPAC:] synonym: "dichloro(triphenyl)-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15BiCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWMMHFXTVYRMTO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3770170 "Beilstein Registry Number" xref: NIST Chemistry WebBook:594-30-9 "CAS Registry Number" xref: Gmelin:191406 "Gmelin Registry Number" xref: ChEMBL:442387 "ChEMBL COMPOUND" xref: ChemIDplus:594-30-9 "CAS Registry Number" xref: Beilstein:4190295 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37200 [Term] id: CHEBI:37195 name: triphenylbismuthane oxide def: "An organobismuth compound that has formula C18H15BiO." [] synonym: "[BiOPh3]" RELATED [IUPAC:] synonym: "triphenyl-lambda(5)-bismuthanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylbismuthane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H5)3Bi=O" RELATED [IUPAC:] synonym: "oxo(triphenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "C18H15BiO" RELATED FORMULA [ChEBI:] synonym: "O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YKIJRLXKJQEQGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:108240 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37200 is_a: CHEBI:36599 [Term] id: CHEBI:30426 name: bismuth pentafluoride def: "A pnictogen halide that has formula BiF5." [] synonym: "pentafluoro-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridobismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "BiF5" RELATED [IUPAC:] synonym: "bismuth pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[BiF5]" RELATED [MolBase:] synonym: "Bismuth fluoride" RELATED [NIST Chemistry WebBook:] synonym: "BiF5" RELATED FORMULA [ChEBI:] synonym: "F[Bi](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BAHXPLXDFQOVHO-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7787-62-4 "CAS Registry Number" xref: ChemIDplus:7787-62-4 "CAS Registry Number" xref: MolBase:962 "MolBase" xref: Gmelin:2681 "Gmelin Registry Number" xref: Gmelin:305662 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37380 is_a: CHEBI:37384 [Term] id: CHEBI:49041 name: bismuthanuide def: "A bismuth hydride that has formula BiH4." [] synonym: "tetrahydridobismate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH4(-)" RELATED [IUPAC:] synonym: "[BiH4](-)" RELATED [ChEBI:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "[H][Bi-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.4H/q-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTFCGNOBJEBPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:935519 "Gmelin Registry Number" is_a: CHEBI:37197 relationship: is_conjugate_base_of CHEBI:37198 [Term] id: CHEBI:33588 name: boron hydride synonym: "boron hydrides" RELATED [ChEBI:] synonym: "boron hydride" EXACT [ChEBI:] synonym: "boron hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22916 is_a: CHEBI:33242 [Term] id: CHEBI:33589 name: boranes def: "The molecular hydrides of boron." [] xref: Wikipedia:Borane "Wikipedia" is_a: CHEBI:33588 [Term] id: CHEBI:30149 name: borane def: "The simplest borane, consisting of a single boron atom carrying three hydrogens." [] synonym: "borane" EXACT IUPAC_NAME [IUPAC:] synonym: "borane(3)" RELATED [NIST Chemistry WebBook:] synonym: "trihydridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "boron trihydride" RELATED [IUPAC:] synonym: "[BH3]" RELATED [IUPAC:] synonym: "BH3" RELATED [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVGPXVDQYIDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13283-31-3 "CAS Registry Number" xref: Gmelin:44 "Gmelin Registry Number" xref: Reaxys:3535005 "Reaxys Registry Number" xref: ChemIDplus:13283-31-3 "CAS Registry Number" is_a: CHEBI:33589 is_a: CHEBI:37176 [Term] id: CHEBI:33604 name: boranyl group synonym: "boranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-BH2" RELATED [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 is_a: CHEBI:51870 [Term] id: CHEBI:30169 name: boranetriyl group synonym: ">B-" RELATED [IUPAC:] synonym: "boranetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 is_a: CHEBI:24433 [Term] id: CHEBI:30170 name: boranylidyne group synonym: "B#" RELATED [IUPAC:] synonym: "boranylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "#B" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 is_a: CHEBI:24433 [Term] id: CHEBI:38988 name: boranediyl group synonym: "boranediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-BH-" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 is_a: CHEBI:24433 [Term] id: CHEBI:38989 name: boranylidene group synonym: "boranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HB=" RELATED [IUPAC:] synonym: "=BH" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 is_a: CHEBI:24433 [Term] id: CHEBI:33123 name: cyclotetraborane def: "A homomonocyclic compound that has formula B4H4." [] synonym: "tetraboretane" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclotetraborane" EXACT [IUPAC:] synonym: "cyclotetraborane(4)" RELATED [IUPAC:] synonym: "B4H4" RELATED FORMULA [ChEBI:] synonym: "[H]B1B([H])B([H])B1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HQGQIHKCIFSJKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:485614 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 is_a: CHEBI:36913 [Term] id: CHEBI:33591 name: pentaborane(9) def: "A polyboron hydride that has formula B5H9." [] synonym: "nonahydropentaborane" RELATED [ChemIDplus:] synonym: "(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)" RELATED [IUPAC:] synonym: "nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaborane(9)" EXACT [NIST Chemistry WebBook:] synonym: "2,3:2,5:3,4:4,5-tetra-muH-nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaborane" RELATED [ChemIDplus:] synonym: "pentaboron nonahydride" RELATED [ChemIDplus:] synonym: "B5H9" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPIBKKWNZBDJNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26757 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19624-22-7 "CAS Registry Number" xref: ChemIDplus:19624-22-7 "CAS Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:33592 name: tetraborane(10) def: "A polyboron hydride that has formula B4H10." [] synonym: "decahydrotetraborane" RELATED [NIST Chemistry WebBook:] synonym: "tetraborane(10)" EXACT [NIST Chemistry WebBook:] synonym: "arachno-tetraborane(10)" EXACT IUPAC_NAME [IUPAC:] synonym: "B4H10" RELATED FORMULA [ChEBI:] synonym: "[H][B]123([H])[H][B]114([H])[H][B]11([H])([H])[H][B]241([H])[H]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYOKDYZYYMRSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:18283-93-7 "CAS Registry Number" xref: Gmelin:49820 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:33600 name: triborylborane def: "A borane that has formula B4H6." [] synonym: "H2B-B(BH2)-BH2" RELATED [ChEBI:] synonym: "2-boryltriborane(5)" RELATED [IUPAC:] synonym: "2-boranyltriborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(BH2)3]" RELATED [ChEBI:] synonym: "B4H6" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])B(B([H])[H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B4H6/c1-4(2)3/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCUFEJNRHBHENA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:674279 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33602 name: triborane(5) def: "A borane that has formula B3H5." [] synonym: "catena-triborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "triborane(5)" EXACT [IUPAC:] synonym: "H2B-BH-BH2" RELATED [IUPAC:] synonym: "B3H5" RELATED FORMULA [ChEBI:] synonym: "BBB" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B3H5/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMRUNBOMVINMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:846828 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33603 name: triborene(3) def: "A borane that has formula B3H3." [] synonym: "HB=B-BH2" RELATED [IUPAC:] synonym: "triborene(3)" EXACT [IUPAC:] synonym: "catena-triborene(3)" EXACT IUPAC_NAME [IUPAC:] synonym: "B3H3" RELATED FORMULA [ChEBI:] synonym: "BB=B" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B3H3/c1-3-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AERKUCJQFHFXML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1419922 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33607 name: dihydridoboron(.) def: "A borane that has formula BH2." [] synonym: "BH2 radical" RELATED [NIST Chemistry WebBook:] synonym: "dihydridoboron(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron dihydride" RELATED [NIST Chemistry WebBook:] synonym: "BH2(.)" RELATED [IUPAC:] synonym: "borane(2)" RELATED [NIST Chemistry WebBook:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IOCVPZINIZVUIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14452-64-3 "CAS Registry Number" xref: Gmelin:41 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:38277 name: closo-dodecaborane(12) def: "A polyboron hydride that has formula B12H12." [] synonym: "closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCZYDIYGILYLBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:486544 "Gmelin Registry Number" is_a: CHEBI:33734 is_a: CHEBI:33589 [Term] id: CHEBI:38292 name: nido-undecaborane(11) def: "A polyboron hydride that has formula B11H11." [] synonym: "nido-undecaborane(11)" EXACT [ChEBI:] synonym: "B11H11" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDRUEBQGRFDQFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1582558 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:38983 name: hydridoboron synonym: "borane(1)" RELATED [NIST Chemistry WebBook:] synonym: "hydridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:13766-26-2 "CAS Registry Number" xref: Gmelin:33 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:38985 name: hydridoboron(2.) synonym: "borylene" RELATED [IUPAC:] synonym: "boranediyl" RELATED [IUPAC:] synonym: "BH(.)" RELATED [IUPAC:] synonym: "boranylidene" RELATED [IUPAC:] synonym: "hydridoboron(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] is_a: CHEBI:38983 is_a: CHEBI:38981 [Term] id: CHEBI:38984 name: hydridoboron(2.) (singlet) def: "A hydridoboron(2.) that has formula BH." [] synonym: "boranediyl (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:461289 "Gmelin Registry Number" is_a: CHEBI:38985 [Term] id: CHEBI:38986 name: hydridoboron(2.) (triplet) def: "A hydridoboron(2.) that has formula BH." [] synonym: "boranediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38985 [Term] id: CHEBI:51685 name: diborane def: "Boranes containing only two B atoms, linked either directly by a B-B bond or via hydrogen bridging atoms." [] synonym: "diboranes" RELATED [ChEBI:] is_a: CHEBI:33589 [Term] id: CHEBI:38288 name: diborane(4) def: "A diborane that has formula B2H4." [] synonym: "H2B-BH2" RELATED [IUPAC:] synonym: "diborane(4)" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSJRRLWJRLPVID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24760 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18099-45-1 "CAS Registry Number" is_a: CHEBI:51685 [Term] id: CHEBI:38274 name: hypodiboronic acid def: "A boron oxoacid that has formula B2H4O2." [] synonym: "hypodiboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(HO)BH-BH(OH)" RELATED [IUPAC:] synonym: "1,2-dihydroxydiborane" RELATED [ChEBI:] synonym: "diborane(4)-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])B([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O2/c3-1-2-4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBPZGCKCIVDQIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33145 relationship: has_parent_hydride CHEBI:38288 [Term] id: CHEBI:38289 name: hypodiboric acid def: "A boron oxoacid that has formula B2H4O4." [] synonym: "diborane(4)tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxydiborane" RELATED [ChEBI:] synonym: "(HO)2B-B(OH)2" RELATED [IUPAC:] synonym: "hypodiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]OB(O[H])B(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOWZLGOFVSKLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164297 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13675-18-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38288 is_a: CHEBI:33145 [Term] id: CHEBI:33590 name: diborane(6) def: "A diborane that has formula B2H6." [] synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H6" RELATED [IUPAC:] synonym: "diborane" RELATED [ChemIDplus:] synonym: "diboron hexahydride" RELATED [NIST Chemistry WebBook:] synonym: "B2H6" RELATED FORMULA [ChEBI:] synonym: "[H][B]1([H])[H][B]([H])([H])[H]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H6/c1-3-2-4-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19287-45-7 "CAS Registry Number" xref: Gmelin:1295 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19287-45-7 "CAS Registry Number" is_a: CHEBI:33734 is_a: CHEBI:51685 [Term] id: CHEBI:30158 name: boronium def: "A boron hydride that has formula BH4." [] synonym: "[BH4](+)" RELATED [ChEBI:] synonym: "tetrahydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boranium" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4(+)" RELATED [IUPAC:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "[H][B+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKIBBIKDPHAFLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:81552 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:30157 name: borohydride def: "A boron hydride that has formula BH4." [] synonym: "tetrahydroborate(1-)" RELATED [ChEBI:] synonym: "BH4(-)" RELATED [IUPAC:] synonym: "[BH4](-)" RELATED [ChEBI:] synonym: "tetrahydridoborate(III) ion" RELATED [ChEBI:] synonym: "boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CROBTXVXNQNKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16971-29-2 "CAS Registry Number" xref: Gmelin:47 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:30159 name: boranuidyl group synonym: "-BH3(-)" RELATED [IUPAC:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30157 is_a: CHEBI:33246 is_a: CHEBI:64776 [Term] id: CHEBI:38899 name: tetrafluoroborate(1-) def: "A boron fluoride that has formula BF4." [] synonym: "tetrafluoroborate" RELATED [ChemIDplus:] synonym: "[BF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoborate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "BF4(-)" RELATED [IUPAC:] synonym: "BF4" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:850 "MolBase" xref: ChEMBL:1253051 "ChEMBL COMPOUND" xref: Gmelin:2033 "Gmelin Registry Number" xref: ChemIDplus:14874-70-5 "CAS Registry Number" xref: NIST Chemistry WebBook:14874-70-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30157 is_a: CHEBI:38901 relationship: is_conjugate_base_of CHEBI:38902 [Term] id: CHEBI:50986 name: tetrahydroborate salt synonym: "tetrahydroborates" RELATED [ChEBI:] synonym: "borohydrides" RELATED [ChEBI:] synonym: "tetrahydroborate salts" RELATED [ChEBI:] synonym: "tetrahydroborate salt" EXACT [ChEBI:] is_a: CHEBI:22916 relationship: has_part CHEBI:30157 [Term] id: CHEBI:50987 name: metal tetrahydridoborate def: "Compounds with the general formula MBH4." [] synonym: "metal tetrahydridoborates" RELATED [ChEBI:] synonym: "metal borohydrides" RELATED [ChEBI:] synonym: "metal borohydride" RELATED [ChEBI:] is_a: CHEBI:50986 [Term] id: CHEBI:50989 name: ammonium borohydride def: "A tetrahydroborate salt that has formula BH8N." [] synonym: "ammonium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium tetrahydroborate" RELATED [IUPAC:] synonym: "BH8N" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])([H])[H].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4.H3N/h1H4;1H3/q-1;/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVWIJPHMWVMDP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:163514 "Gmelin Registry Number" is_a: CHEBI:50986 [Term] id: CHEBI:33605 name: dihydridoboron(1+) def: "A boron hydride that has formula BH2." [] synonym: "BH2(+)" RELATED [IUPAC:] synonym: "dihydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[BH2](+)" RELATED [ChEBI:] synonym: "boranylium" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCNJPCYKNBLHDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:33606 name: dihydridoborate(1-) def: "A boron hydride that has formula BH2." [] synonym: "boranide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[BH2](-)" RELATED [ChEBI:] synonym: "BH2 anion" RELATED [NIST Chemistry WebBook:] synonym: "BH2(-)" RELATED [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWJKNQKWLEEPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:39 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:33734 name: polyboron hydride synonym: "polyboron hydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "polyboron hydrides" RELATED [ChEBI:] synonym: "polyboron hydride" EXACT [ChEBI:] is_a: CHEBI:33588 is_a: CHEBI:33735 [Term] id: CHEBI:33593 name: hexahydro-closo-hexaborate(2-) def: "A polyboron hydride that has formula B6H6." [] synonym: "hexahydrido-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "closo-B6H6(2-)" RELATED [IUPAC:] synonym: "B6H6" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDGPYFMQJMSGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2142 "Gmelin Registry Number" is_a: CHEBI:33734 [Term] id: CHEBI:33594 name: dodecahydro-closo-dodecaborate(2-) def: "A polyboron hydride that has formula B12H12." [] synonym: "dodecahydro-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecahydrido-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "closo-B12H12(2-)" RELATED [IUPAC:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([B-]8915[H])[B-]%10467[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHOGGIOVKODKET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3407 "Gmelin Registry Number" is_a: CHEBI:33734 [Term] id: CHEBI:37759 name: hydridoborate(2-) def: "A boron hydride that has formula BH." [] synonym: "[BH](2-)" RELATED [ChEBI:] synonym: "boranediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH(2-)" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXIVHZDCMHWIOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2059822 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:38982 name: hydridoboron(2+) def: "A boron hydride that has formula BH." [] synonym: "hydridoboron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boranebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH(2+)" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UGANZYKSUJZNHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68355 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:18081 name: 3-hexaprenyl-4,5-dihydroxybenzoic acid alt_id: CHEBI:20027 alt_id: CHEBI:1509 alt_id: CHEBI:11798 def: "A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hexaprenyl-4,5-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoic acid" EXACT [UniProt:] synonym: "C37H54O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05200 "KEGG COMPOUND" is_a: CHEBI:23778 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:58373 is_a: CHEBI:33588 [Term] id: CHEBI:33587 name: germanium hydride synonym: "germanium hydrides" RELATED [ChEBI:] synonym: "germanium hydride" EXACT [ChEBI:] is_a: CHEBI:33584 is_a: CHEBI:33242 [Term] id: CHEBI:30443 name: germane def: "A germanium hydride that has formula GeH4." [] synonym: "tetrahydridogermanium" EXACT IUPAC_NAME [IUPAC:] synonym: "germane" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH4" RELATED [IUPAC:] synonym: "GeH4" RELATED FORMULA [ChEBI:] synonym: "[H][Ge]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/GeH4/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=QUZPNFFHZPRKJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:845012 "Gmelin Registry Number" xref: Gmelin:910814 "Gmelin Registry Number" xref: Gmelin:845011 "Gmelin Registry Number" xref: Gmelin:587 "Gmelin Registry Number" xref: Gmelin:845013 "Gmelin Registry Number" xref: ChemIDplus:7782-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-65-2 "CAS Registry Number" is_a: CHEBI:33587 is_a: CHEBI:37176 [Term] id: CHEBI:30542 name: germyl group synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-GeH3" RELATED [IUPAC:] synonym: "H3Ge-" RELATED [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30554 name: germanediyl group synonym: "germanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">GeH2" RELATED [IUPAC:] synonym: "H2Ge<" RELATED [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30553 name: germylidene group synonym: "=GeH2" RELATED [IUPAC:] synonym: "H2Ge=" RELATED [IUPAC:] synonym: "germylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30548 name: germanediylidene group synonym: "germanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=Ge=" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30547 name: germanetetrayl group synonym: ">Ge<" RELATED [IUPAC:] synonym: "germanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:33246 [Term] id: CHEBI:30544 name: germanetriyl group synonym: ">GeH-" RELATED [IUPAC:] synonym: "germanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-GeH<" RELATED [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30546 name: germylidyne group synonym: "#GeH" RELATED [IUPAC:] synonym: "germylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30545 name: germanylylidene group synonym: "=GeH-" RELATED [IUPAC:] synonym: "germanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 is_a: CHEBI:24433 [Term] id: CHEBI:30551 name: germylium def: "A germanium hydride that has formula GeH3." [] synonym: "GeH3(+)" RELATED [IUPAC:] synonym: "[GeH3](+)" RELATED [ChEBI:] synonym: "germylium" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3+" RELATED [NIST Chemistry WebBook:] synonym: "trihydridogermanium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/GeH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBLCRKLUGXNPLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24877 "Gmelin Registry Number" xref: NIST Chemistry WebBook:33272-98-9 "CAS Registry Number" is_a: CHEBI:33587 [Term] id: CHEBI:30552 name: germanide def: "A germanium hydride that has formula GeH3." [] synonym: "[GeH3](-)" RELATED [MolBase:] synonym: "GeH3(-)" RELATED [IUPAC:] synonym: "trihydridogermanate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanide" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/GeH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCCCLDWUZODEKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:907 "MolBase" xref: Gmelin:305156 "Gmelin Registry Number" is_a: CHEBI:33587 [Term] id: CHEBI:33329 name: silicon hydride synonym: "silicon hydride" EXACT [ChEBI:] synonym: "silicon hydrides" RELATED [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:33242 [Term] id: CHEBI:30561 name: silanide def: "A silicon hydride that has formula H3Si." [] synonym: "trihydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH3 anion" RELATED [NIST Chemistry WebBook:] synonym: "SiH3(-)" RELATED [IUPAC:] synonym: "silanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH3](-)" RELATED [ChEBI:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Si/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNVJLOIIRUIQCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:266 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15807-96-2 "CAS Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30562 name: silylium def: "A silicon hydride that has formula H3Si." [] synonym: "silylium" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH3](+)" RELATED [ChEBI:] synonym: "trihydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH3+" RELATED [NIST Chemistry WebBook:] synonym: "SiH3(+)" RELATED [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3Si/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCABQASLNUQUKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:41753-67-7 "CAS Registry Number" xref: Gmelin:267 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30578 name: hydridosilicate(1-) def: "A silicon hydride that has formula HSi." [] synonym: "hydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH](-)" RELATED [ChEBI:] synonym: "Silylidyne anion" RELATED [NIST Chemistry WebBook:] synonym: "silanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH(-)" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HSi/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YENZRLHDDWKZRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:255 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30580 name: hydridosilicon def: "A silicon hydride that has formula HSi." [] synonym: "silicon(I) hydride" RELATED [IUPAC:] synonym: "silylidyne" RELATED [NIST Chemistry WebBook:] synonym: "silicon hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH" RELATED [ChEBI:] synonym: "hydridosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HSi/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGSGZLLHBKSAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:254 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13774-94-2 "CAS Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30579 name: hydridosilicon(1+) def: "A silicon hydride that has formula HSi." [] synonym: "silanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH](+)" RELATED [ChEBI:] synonym: "Silylidyne cation" RELATED [NIST Chemistry WebBook:] synonym: "SiH(+)" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HSi/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOWURJULUQXJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:31241-66-4 "CAS Registry Number" xref: Gmelin:256 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30596 name: disilanide def: "A silicon hydride that has formula H5Si2." [] synonym: "disilanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2H5 anion" RELATED [NIST Chemistry WebBook:] synonym: "Si2H5(-)" RELATED [IUPAC:] synonym: "[Si2H5](-)" RELATED [ChEBI:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si-]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUHFACXKEXLRAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:81586 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30593 name: disilanyl def: "A silicon hydride that has formula H5Si2." [] synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydridodisilicon(Si--Si)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(Si2H5)(.)" RELATED [ChEBI:] synonym: "Si2H5(.)" RELATED [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PDULIKUVYCXPGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:73151-72-1 "CAS Registry Number" xref: Gmelin:365 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30595 name: disilanylium def: "A silicon hydride that has formula H5Si2." [] synonym: "disilanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2H5(+)" RELATED [IUPAC:] synonym: "[Si2H5](+)" RELATED [ChEBI:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si+]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRFVEGGEOXIWDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404321 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:37172 name: silanes def: "Saturated silicon hydrides, analogues of the alkanes; i.e. compounds of the general formula SinH2n+2." [] synonym: "silanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33329 [Term] id: CHEBI:29389 name: silane def: "The simplest silane, consisting of a single silicon atom carrying four hydrogens." [] synonym: "SiH4" RELATED [IUPAC:] synonym: "Silicane" RELATED [ChemIDplus:] synonym: "Silicon hydride" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH4]" RELATED [MolBase:] synonym: "silane" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "monosilane" RELATED [NIST Chemistry WebBook:] synonym: "H4Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4Si/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLRPTPMANUNPDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7803-62-5 "CAS Registry Number" xref: Reaxys:4173736 "Reaxys Registry Number" xref: MolBase:1651 "MolBase" xref: Gmelin:273 "Gmelin Registry Number" xref: Wikipedia:Silane "Wikipedia" xref: CiteXplore:21405634 "PubMed citation" xref: ChemIDplus:7803-62-5 "CAS Registry Number" is_a: CHEBI:37172 is_a: CHEBI:37176 [Term] id: CHEBI:30541 name: silyl group synonym: "-SiH3" RELATED [IUPAC:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:33246 [Term] id: CHEBI:30574 name: silanylylidene group synonym: "silanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=SiH-" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30587 name: silanediyl group synonym: ">SiH2" RELATED [IUPAC:] synonym: "silanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30581 name: silanediylidene group synonym: "silanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=Si=" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30576 name: silanetriyl group synonym: ">SiH-" RELATED [IUPAC:] synonym: "silanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30583 name: silanetetrayl group synonym: ">Si<" RELATED [IUPAC:] synonym: "silanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:33246 [Term] id: CHEBI:30569 name: silylidene group synonym: "=SiH2" RELATED [IUPAC:] synonym: "silylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30572 name: silylidyne group synonym: "#SiH" RELATED [IUPAC:] synonym: "silylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:24433 [Term] id: CHEBI:30597 name: disilane def: "A silane that has formula H6Si2." [] synonym: "disilane" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2H6" RELATED [IUPAC:] synonym: "H6Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6Si2/c1-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:368 "Gmelin Registry Number" xref: ChemIDplus:1590-87-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1590-87-0 "CAS Registry Number" is_a: CHEBI:37172 [Term] id: CHEBI:30594 name: disilanyl group synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-Si2H5" RELATED [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30597 is_a: CHEBI:24433 [Term] id: CHEBI:37174 name: disilanol def: "A silanol that has formula H6OSi2." [] synonym: "disilanol" EXACT IUPAC_NAME [IUPAC:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6OSi2/c1-3-2/h1H,3H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKOZKEKDBJADSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1009 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87963-93-7 "CAS Registry Number" is_a: CHEBI:37171 relationship: has_parent_hydride CHEBI:30597 [Term] id: CHEBI:36906 name: noble gas hydride synonym: "noble gas hydride" EXACT [ChEBI:] synonym: "noble gas hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 is_a: CHEBI:33583 [Term] id: CHEBI:33691 name: helium hydride synonym: "helium hydrides" RELATED [ChEBI:] is_a: CHEBI:33679 is_a: CHEBI:36906 [Term] id: CHEBI:33690 name: hydridohelium(2+) def: "A helium hydride that has formula HHe." [] synonym: "HeH(2+)" RELATED [IUPAC:] synonym: "[HeH](2+)" RELATED [ChEBI:] synonym: "hydridohelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HHe/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJMWZQOSYMBXSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141161 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:33688 name: hydridohelium(1+) def: "A helium hydride that has formula HHe." [] synonym: "hydridohelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HeH(+)" RELATED [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HHe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSFAAVLNFOAYQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:33689 name: hydridohelium def: "A helium hydride that has formula HHe." [] synonym: "hydridohelium" EXACT IUPAC_NAME [IUPAC:] synonym: "helium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HHe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFSHXFTVUHSLHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:37761 name: metal hydride is_a: CHEBI:33242 [Term] id: CHEBI:33622 name: aluminium hydride synonym: "aluminum hydrides" RELATED [ChEBI:] synonym: "aluminium hydrides" RELATED [ChEBI:] synonym: "hydrides of aluminium" RELATED [ChEBI:] is_a: CHEBI:33620 is_a: CHEBI:37761 [Term] id: CHEBI:30136 name: alumane def: "An aluminium hydride that has formula AlH3." [] synonym: "trihydridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlH3]" RELATED [IUPAC:] synonym: "aluminium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum trihydride" RELATED [ChemIDplus:] synonym: "alumane" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "AlH3" RELATED [IUPAC:] synonym: "alane" RELATED [ChemIDplus:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZDRQVAHHNSJOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7784-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-21-6 "CAS Registry Number" xref: Gmelin:245 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:37176 [Term] id: CHEBI:30135 name: alumanyl group synonym: "alumanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-AlH2" RELATED [IUPAC:] synonym: "AlH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30136 is_a: CHEBI:24433 [Term] id: CHEBI:30133 name: hydridoaluminium def: "An aluminium hydride that has formula HAl." [] synonym: "AlH" RELATED [NIST Chemistry WebBook:] synonym: "lambda(1)-alumane" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlH]" RELATED [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "aluminium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "HAl" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Al][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.H" RELATED InChI [ChEBI:] synonym: "InChIKey=SPRIOUNJHPCKPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13967-22-1 "CAS Registry Number" is_a: CHEBI:33622 [Term] id: CHEBI:30134 name: hydridoaluminium(1+) def: "An aluminium hydride that has formula AlH." [] synonym: "[AlH](+)" RELATED [ChEBI:] synonym: "HAl+" RELATED [NIST Chemistry WebBook:] synonym: "AlH(+)" RELATED [IUPAC:] synonym: "hydridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH" RELATED FORMULA [ChEBI:] synonym: "[Al+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=BSDSLUUQUQGTMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33622 [Term] id: CHEBI:30139 name: tetrahydroaluminate(1-) def: "An aluminium hydride that has formula AlH4." [] synonym: "AlH4-" RELATED [NIST Chemistry WebBook:] synonym: "[AlH4](-)" RELATED [ChEBI:] synonym: "tetrahydridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH4(-)" RELATED [IUPAC:] synonym: "alumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH4" RELATED FORMULA [ChEBI:] synonym: "[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.4H/q-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WVZWSVHLGBNEIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:247 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19469-81-9 "CAS Registry Number" is_a: CHEBI:33622 [Term] id: CHEBI:37183 name: tin hydride synonym: "tin hydrides" RELATED [ChEBI:] synonym: "hydrides of tin" RELATED [ChEBI:] is_a: CHEBI:27008 is_a: CHEBI:37761 [Term] id: CHEBI:37182 name: dihydridotin def: "A tin hydride that has formula H2Sn." [] synonym: "SnH2" RELATED [IUPAC:] synonym: "tin dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "[SnH2]" RELATED [IUPAC:] synonym: "dihydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLGIDLDDXHSYFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49031 "Gmelin Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37183 [Term] id: CHEBI:30539 name: dimethyltin def: "An organotin compound that has formula C2H6Sn." [] synonym: "dimethyltin" EXACT [ChemIDplus:] synonym: "dimethylstannylene" RELATED [ChemIDplus:] synonym: "SnMe2" RELATED [IUPAC:] synonym: "[SnMe2]" RELATED [ChEBI:] synonym: "dimethyl-lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyltin(II)" RELATED [IUPAC:] synonym: "C2H6Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CH3.Sn/h2*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEVMPIIOJUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:23120-99-2 "CAS Registry Number" xref: Beilstein:3925118 "Beilstein Registry Number" xref: ChemIDplus:23120-99-2 "CAS Registry Number" xref: Beilstein:4122991 "Beilstein Registry Number" xref: Gmelin:25416 "Gmelin Registry Number" is_a: CHEBI:25717 relationship: has_parent_hydride CHEBI:37182 [Term] id: CHEBI:30419 name: stannane def: "A tin hydride that has formula H4Sn." [] synonym: "tin tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "[SnH4]" RELATED [IUPAC:] synonym: "SnH4" RELATED [IUPAC:] synonym: "tetrahydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn.4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXCAEQNNTZANTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:783 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2406-52-2 "CAS Registry Number" xref: ChemIDplus:2406-52-2 "CAS Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37183 [Term] id: CHEBI:30570 name: stannylidene group synonym: "stannylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=SnH2" RELATED [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 is_a: CHEBI:24433 [Term] id: CHEBI:30540 name: stannyl group synonym: "-SnH3" RELATED [IUPAC:] synonym: "stannyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 is_a: CHEBI:24433 [Term] id: CHEBI:30571 name: stannylidyne group synonym: "stannylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "#SnH" RELATED [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 is_a: CHEBI:24433 [Term] id: CHEBI:30575 name: stannanetriyl group synonym: "stannanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">SnH-" RELATED [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 is_a: CHEBI:24433 [Term] id: CHEBI:63948 name: trimethyltin def: "An organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups." [] synonym: "Me3SnH" RELATED [ChEBI:] synonym: "trimethyltin hydride" RELATED [ChEBI:] synonym: "HSnMe3" RELATED [ChEBI:] synonym: "trimethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3CH3.Sn.H/h3*1H3;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKHQRARQNZOXRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17272-57-0 "CAS Registry Number" xref: CiteXplore:21688048 "PubMed citation" xref: NIST Chemistry WebBook:17272-57-0 "CAS Registry Number" xref: CiteXplore:22245015 "PubMed citation" xref: ChemIDplus:1631-73-8 "CAS Registry Number" xref: CiteXplore:22130242 "PubMed citation" xref: CiteXplore:21378284 "PubMed citation" xref: CiteXplore:21414367 "PubMed citation" xref: Reaxys:4123006 "Reaxys Registry Number" xref: CiteXplore:22108043 "PubMed citation" xref: CiteXplore:21979070 "PubMed citation" xref: CiteXplore:21672578 "PubMed citation" xref: NIST Chemistry WebBook:1631-73-8 "CAS Registry Number" xref: CiteXplore:21871932 "PubMed citation" xref: CiteXplore:21804822 "PubMed citation" xref: CiteXplore:22309794 "PubMed citation" is_a: CHEBI:25717 relationship: has_parent_hydride CHEBI:30419 relationship: has_role CHEBI:50910 [Term] id: CHEBI:30536 name: stannanide def: "A tin hydride that has formula H3Sn." [] synonym: "SnH3(-)" RELATED [IUPAC:] synonym: "[SnH3](-)" RELATED [ChEBI:] synonym: "trihydridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "stannanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPSTOYAQZOFMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184290 "Gmelin Registry Number" is_a: CHEBI:37183 [Term] id: CHEBI:30535 name: stannylium def: "A tin hydride that has formula H3Sn." [] synonym: "SnH3(+)" RELATED [IUPAC:] synonym: "[SnH3](+)" RELATED [ChEBI:] synonym: "trihydridotin(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "stannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAPPPZXAZOTSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184291 "Gmelin Registry Number" is_a: CHEBI:37183 [Term] id: CHEBI:37184 name: lead hydride synonym: "lead hydrides" RELATED [ChEBI:] synonym: "hydrides of lead" RELATED [ChEBI:] is_a: CHEBI:37185 is_a: CHEBI:37761 [Term] id: CHEBI:30181 name: plumbane def: "A lead hydride that has formula H4Pb." [] synonym: "plumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "lead tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "PbH4" RELATED [IUPAC:] synonym: "Bleiwasserstoff" RELATED [ChEBI:] synonym: "Plumban" RELATED [ChEBI:] synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb.4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCKXJLUPOKIPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1078 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15875-18-0 "CAS Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37184 [Term] id: CHEBI:30568 name: plumbylidene group synonym: "plumbylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=PbH2" RELATED [IUPAC:] synonym: "H2Pb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 is_a: CHEBI:24433 [Term] id: CHEBI:30577 name: plumbanetriyl group synonym: "plumbanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">PbH-" RELATED [IUPAC:] synonym: "HPb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 is_a: CHEBI:24433 [Term] id: CHEBI:30543 name: plumbyl group synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-PbH3" RELATED [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 is_a: CHEBI:24433 [Term] id: CHEBI:30573 name: plumbylidyne group synonym: "#PbH" RELATED [IUPAC:] synonym: "plumbylidyne" RELATED [ChEBI:] synonym: "HPb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 is_a: CHEBI:24433 [Term] id: CHEBI:37186 name: lead tetrafluoride def: "A lead coordination entity that has formula F4Pb." [] synonym: "lead fluoride" RELATED [NIST Chemistry WebBook:] synonym: "lead tetrafluoride" EXACT [ChemIDplus:] synonym: "lead(IV) fluoride" RELATED [NIST Chemistry WebBook:] synonym: "PbF4" RELATED [IUPAC:] synonym: "[PbF4]" RELATED [MolBase:] synonym: "tetrafluoridolead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Pb/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YAFKGUAJYKXPDI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7783-59-7 "CAS Registry Number" xref: ChemIDplus:7783-59-7 "CAS Registry Number" xref: Gmelin:2498 "Gmelin Registry Number" xref: MolBase:1361 "MolBase" is_a: CHEBI:37185 relationship: has_parent_hydride CHEBI:30181 [Term] id: CHEBI:30182 name: tetraethyllead def: "An organolead compound consisting of four ethyl groups joined to a central lead atom." [] synonym: "[PbEt4]" RELATED [MolBase:] synonym: "tetraethyl lead" RELATED [ChemIDplus:] synonym: "PbEt4" RELATED [IUPAC:] synonym: "TEL" RELATED [NIST Chemistry WebBook:] synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "Bleitetraethyl" RELATED [ChEBI:] synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20Pb" RELATED FORMULA [ChEBI:] synonym: "CC[Pb](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MRMOZBOQVYRSEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21650851 "PubMed citation" xref: ChemIDplus:78-00-2 "CAS Registry Number" xref: CiteXplore:15327329 "PubMed citation" xref: CiteXplore:3606972 "PubMed citation" xref: ChemIDplus:3903146 "Beilstein Registry Number" xref: Reaxys:3903146 "Reaxys Registry Number" xref: CiteXplore:4041386 "PubMed citation" xref: Wikipedia:Tetraethyllead "Wikipedia" xref: Patent:US1907701 "Patent" xref: NIST Chemistry WebBook:78-00-2 "CAS Registry Number" xref: Gmelin:68951 "Gmelin Registry Number" xref: MolBase:600 "MolBase" xref: CiteXplore:3623324 "PubMed citation" xref: CiteXplore:114153 "PubMed citation" xref: CiteXplore:7481745 "PubMed citation" xref: CiteXplore:1237103 "PubMed citation" xref: CiteXplore:21619368 "PubMed citation" xref: CiteXplore:20877807 "PubMed citation" xref: CiteXplore:11496989 "PubMed citation" xref: CiteXplore:4072246 "PubMed citation" xref: CiteXplore:277123 "PubMed citation" is_a: CHEBI:33586 relationship: has_parent_hydride CHEBI:30181 [Term] id: CHEBI:30564 name: plumbanide def: "A lead hydride that has formula H3Pb." [] synonym: "PbH3(-)" RELATED [IUPAC:] synonym: "trihydridoplumbate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PbH3](-)" RELATED [IUPAC:] synonym: "plumbanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVRXZPUENPRAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:504863 "Gmelin Registry Number" is_a: CHEBI:37184 [Term] id: CHEBI:30565 name: plumbylium def: "A lead hydride that has formula H3Pb." [] synonym: "plumbylium" EXACT IUPAC_NAME [IUPAC:] synonym: "PbH3(+)" RELATED [IUPAC:] synonym: "trihydridolead(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PbH3(+)]" RELATED [ChEBI:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NXRLSVFTIJTCNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1485461 "Gmelin Registry Number" is_a: CHEBI:37184 [Term] id: CHEBI:37760 name: alkali metal hydride is_a: CHEBI:33296 is_a: CHEBI:37761 [Term] id: CHEBI:32589 name: potassium hydride def: "An alkali metal hydride that has formula HK." [] synonym: "Kaliumhydrid" RELATED [ChEBI:] synonym: "KH" RELATED [IUPAC:] synonym: "[KH]" RELATED [MolBase:] synonym: "potassium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HK" RELATED FORMULA [ChEBI:] synonym: "[K][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7693-26-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7693-26-7 "CAS Registry Number" xref: MolBase:1663 "MolBase" is_a: CHEBI:37760 [Term] id: CHEBI:50088 name: lithium hydrides is_a: CHEBI:37760 [Term] id: CHEBI:30146 name: lithium hydride def: "An alkali metal hydride where the metal is specified as lithium." [] synonym: "lithium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "LiH" RELATED [IUPAC:] synonym: "Lithium monohydride" RELATED [ChemIDplus:] synonym: "[LiH]" RELATED [IUPAC:] synonym: "hydridolithium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li.H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7580-67-8 "CAS Registry Number" xref: ChemIDplus:7580-67-8 "CAS Registry Number" xref: Reaxys:9899154 "Reaxys Registry Number" xref: Wikipedia:Lithium_hydride "Wikipedia" is_a: CHEBI:50088 [Term] id: CHEBI:30148 name: hydridolithate(1-) def: "A lithium hydride that has formula HLi." [] synonym: "Lithium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "[LiH](-)" RELATED [ChEBI:] synonym: "LiH(-)" RELATED [IUPAC:] synonym: "hydridolithate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li.H/q-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPORAMEHYRKLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50088 [Term] id: CHEBI:30147 name: hydridolithium(1+) def: "A lithium hydride that has formula HLi." [] synonym: "LiH(+)" RELATED [IUPAC:] synonym: "hydridolithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[LiH](+)" RELATED [ChEBI:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=HSOYNNFNUCWPIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50088 [Term] id: CHEBI:37762 name: alkaline earth hydride is_a: CHEBI:37761 [Term] id: CHEBI:33790 name: beryllium hydride synonym: "beryllium hydrides" RELATED [ChEBI:] is_a: CHEBI:33782 is_a: CHEBI:37762 [Term] id: CHEBI:33789 name: tetrahydridoberyllate(2-) def: "A beryllium hydride that has formula BeH4." [] synonym: "tetrahydridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH4" RELATED FORMULA [ChEBI:] synonym: "[H][Be--]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.4H/q-2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VBSJAYQRMDVFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:29 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30504 name: hydridoberyllium def: "A beryllium hydride that has formula BeH." [] synonym: "BeH" RELATED [IUPAC:] synonym: "[BeH]" RELATED [IUPAC:] synonym: "beryllium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "hydridoberyllium" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYBCUKQQDUJLQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13597-97-2 "CAS Registry Number" xref: Gmelin:141164 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30505 name: hydridoberyllium(1+) def: "A beryllium hydride that has formula BeH." [] synonym: "hydridoberyllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[BeH](+)" RELATED [ChEBI:] synonym: "BeH(+)" RELATED [IUPAC:] synonym: "Beryllium hydride cation" RELATED [NIST Chemistry WebBook:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMHJNSGNHYXBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:277460 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19511-83-2 "CAS Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30506 name: hydridoberyllate(1-) def: "A beryllium hydride that has formula BeH." [] synonym: "Beryllium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "[BeH](-)" RELATED [ChEBI:] synonym: "hydridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH(-)" RELATED [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H/q-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJSQJZDMXOLES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404298 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:33787 name: beryllium dihydride def: "A beryllium hydride that has formula BeH2." [] synonym: "BeH2" RELATED [IUPAC:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "beryllium dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "[BeH2]" RELATED [ChEBI:] synonym: "BeH2" RELATED FORMULA [ChEBI:] synonym: "[H][Be][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWASOQSEFLDYLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:28 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7787-52-2 "CAS Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:52625 name: inorganic hydroxy compound synonym: "inorganic hydroxides" RELATED [ChEBI:] is_a: CHEBI:24651 is_a: CHEBI:24835 [Term] id: CHEBI:46736 name: trioxidane def: "An inorganic hydroxy compound that has formula H2O3." [] synonym: "HOOOH" RELATED [IUPAC:] synonym: "trioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OOO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSPLKZUTYZBBKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:200290 "Gmelin Registry Number" is_a: CHEBI:52625 [Term] id: CHEBI:29791 name: trioxidanyl group synonym: "trioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-OOOH" RELATED [IUPAC:] synonym: "HO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46736 is_a: CHEBI:33246 [Term] id: CHEBI:30493 name: trioxidanediyl group synonym: "trioxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-OOO-" RELATED [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46736 is_a: CHEBI:33246 [Term] id: CHEBI:33977 name: metallic base synonym: "metallic bases" RELATED [ChEBI:] is_a: CHEBI:52625 [Term] id: CHEBI:33978 name: alkali metal hydroxide synonym: "alkali metal hydroxides" RELATED [ChEBI:] synonym: "alkali metal base" RELATED [ChEBI:] synonym: "alkali metal bases" RELATED [ChEBI:] is_a: CHEBI:33977 is_a: CHEBI:33296 [Term] id: CHEBI:32035 name: potassium hydroxide def: "An alkali metal hydroxide that has formula HKO." [] synonym: "Potassium hydroxide" EXACT [KEGG COMPOUND:] synonym: "potash lye" RELATED [ChemIDplus:] synonym: "Kaliumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxyde de potassium" RELATED [NIST Chemistry WebBook:] synonym: "potasse caustique" RELATED [NIST Chemistry WebBook:] synonym: "potassium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "caustic potash" RELATED [NIST Chemistry WebBook:] synonym: "Aetzkali" RELATED [ChEBI:] synonym: "KOH" RELATED [IUPAC:] synonym: "HKO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWYUFKZDYYNOTN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1310-58-3 "CAS Registry Number" xref: Gmelin:100448 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1310-58-3 "CAS Registry Number" xref: KEGG COMPOUND:1310-58-3 "CAS Registry Number" xref: KEGG COMPOUND:C12568 "KEGG COMPOUND" is_a: CHEBI:33978 [Term] id: CHEBI:33979 name: lithium hydroxide def: "An alkali metal hydroxide that has formula HLiO." [] synonym: "lithium hydroxide anhydrous" RELATED [ChemIDplus:] synonym: "Lithiumhydroxid" RELATED [ChEBI:] synonym: "lithium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "lithium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "LiOH" RELATED [IUPAC:] synonym: "HLiO" RELATED FORMULA [ChEBI:] synonym: "[Li+].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMFOQBRAJBCJND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1310-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-65-2 "CAS Registry Number" xref: Gmelin:68415 "Gmelin Registry Number" is_a: CHEBI:33978 [Term] id: CHEBI:32145 name: sodium hydroxide def: "An alkali metal hydroxide that has formula HNaO." [] synonym: "hydroxyde de sodium" RELATED [NIST Chemistry WebBook:] synonym: "sodium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "Aetznatron" RELATED [ChEBI:] synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "soda lye" RELATED [NIST Chemistry WebBook:] synonym: "caustic soda" RELATED [NIST Chemistry WebBook:] synonym: "Natriumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "soude caustique" RELATED [ChEBI:] synonym: "Sodium hydroxide" EXACT [KEGG COMPOUND:] synonym: "NaOH" RELATED [IUPAC:] synonym: "HNaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMHJVSKTPXQMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:68430 "Gmelin Registry Number" xref: KEGG COMPOUND:C12569 "KEGG COMPOUND" xref: KEGG COMPOUND:1310-73-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-73-2 "CAS Registry Number" xref: ChemIDplus:1310-73-2 "CAS Registry Number" is_a: CHEBI:33978 [Term] id: CHEBI:32108 name: rubidium hydroxide def: "A rubidium molecular entity that has formula HORb." [] synonym: "Rubidium hydroxide" EXACT [KEGG COMPOUND:] synonym: "EINECS 215-186-0" RELATED [KEGG COMPOUND:] synonym: "RbOH" RELATED [IUPAC:] synonym: "rubidium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium monohydroxide" RELATED [NIST Chemistry WebBook:] synonym: "HORb" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.Rb/h1H2;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPRMKOQKXYSDML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13515 "KEGG COMPOUND" xref: Gmelin:100502 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1310-82-3 "CAS Registry Number" xref: ChemIDplus:1310-82-3 "CAS Registry Number" xref: KEGG COMPOUND:1310-82-3 "CAS Registry Number" is_a: CHEBI:33978 is_a: CHEBI:37126 [Term] id: CHEBI:33988 name: caesium hydroxide def: "A caesium molecular entity that has formula CsHO." [] synonym: "cesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "CsOH" RELATED [IUPAC:] synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "CsHO" RELATED FORMULA [ChEBI:] synonym: "[OH-].[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCVOHYBFXVBRW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:21351-79-1 "CAS Registry Number" xref: Gmelin:100572 "Gmelin Registry Number" xref: ChemIDplus:21351-79-1 "CAS Registry Number" is_a: CHEBI:33978 is_a: CHEBI:37128 [Term] id: CHEBI:33989 name: alkaline earth hydroxide synonym: "alkaline-earth hydroxides" RELATED [ChEBI:] synonym: "alkaline-earth bases" RELATED [ChEBI:] synonym: "alkaline earth bases" RELATED [ChEBI:] synonym: "alkaline earth hydroxides" RELATED [ChEBI:] synonym: "alkaline earth base" RELATED [ChEBI:] is_a: CHEBI:33977 is_a: CHEBI:33299 [Term] id: CHEBI:35149 name: magnesium hydroxide synonym: "magnesium hydroxides" RELATED [ChEBI:] is_a: CHEBI:25108 is_a: CHEBI:33989 [Term] id: CHEBI:6637 name: magnesium dihydroxide def: "A magnesium hydroxide that has formula H2MgO2." [] synonym: "Magnesiumhydroxid" RELATED [ChEBI:] synonym: "milk of magnesia" RELATED [NIST Chemistry WebBook:] synonym: "Magnesia, [Milk of]" RELATED [KEGG COMPOUND:] synonym: "magnesium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium hydroxide" RELATED [KEGG COMPOUND:] synonym: "Mg(OH)2" RELATED [IUPAC:] synonym: "magnesium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[OH-].[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTHJTEIRLNZDEV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:485572 "Gmelin Registry Number" xref: KEGG COMPOUND:C07876 "KEGG COMPOUND" xref: ChemIDplus:1309-42-8 "CAS Registry Number" xref: KEGG COMPOUND:1309-42-8 "CAS Registry Number" xref: Wikipedia:Magnesium_Hydroxide "Wikipedia" xref: NIST Chemistry WebBook:1309-42-8 "CAS Registry Number" xref: ChEMBL:774669 "ChEMBL COMPOUND" is_a: CHEBI:35149 [Term] id: CHEBI:35110 name: magnesium monohydroxide def: "A magnesium hydroxide that has formula HMgO." [] synonym: "magnesium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MgOH" RELATED [IUPAC:] synonym: "magnesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "HMgO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNYOJUYSNFGNDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12141-11-6 "CAS Registry Number" xref: Gmelin:100396 "Gmelin Registry Number" is_a: CHEBI:35149 [Term] id: CHEBI:35150 name: calcium hydroxide synonym: "calcium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 is_a: CHEBI:22985 [Term] id: CHEBI:31341 name: calcium dihydroxide def: "A calcium hydroxide that has formula H2CaO2." [] synonym: "Calcium hydroxide" RELATED [KEGG COMPOUND:] synonym: "calcium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "Kalziumhydroxid" RELATED [ChEBI:] synonym: "Loeschkalk" RELATED [ChEBI:] synonym: "Ca(OH)2" RELATED [IUPAC:] synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "slaked lime" RELATED [NIST Chemistry WebBook:] synonym: "hydrated lime" RELATED [NIST Chemistry WebBook:] synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydralime" RELATED [ChemIDplus:] synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "geloeschter Kalk" RELATED [ChEBI:] synonym: "H2CaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CaH2O2" RELATED FORMULA [ChEBI:] synonym: "[OH-].[OH-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AXCZMVOFGPJBDE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12277 "KEGG COMPOUND" xref: KEGG COMPOUND:1305-62-0 "CAS Registry Number" xref: ChemIDplus:1305-62-0 "CAS Registry Number" xref: Gmelin:846915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1305-62-0 "CAS Registry Number" is_a: CHEBI:35150 [Term] id: CHEBI:35111 name: calcium monohydroxide def: "A calcium hydroxide that has formula HCaO." [] synonym: "calcium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "calcium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CaOH" RELATED [IUPAC:] synonym: "calcium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HCaO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIZFHUJKFSNWKO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12177-67-2 "CAS Registry Number" xref: Gmelin:100427 "Gmelin Registry Number" is_a: CHEBI:35150 [Term] id: CHEBI:35151 name: beryllium hydroxide synonym: "beryllium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 [Term] id: CHEBI:35102 name: beryllium dihydroxide def: "A beryllium hydroxide that has formula BeH2O2." [] synonym: "beryllium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "beryllium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Be(OH)2" RELATED [IUPAC:] synonym: "beryllium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH2O2" RELATED FORMULA [ChEBI:] synonym: "[Be++].[OH-].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJWIROQQFWMMK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13327-32-7 "CAS Registry Number" xref: ChemIDplus:13327-32-7 "CAS Registry Number" xref: Gmelin:1024 "Gmelin Registry Number" is_a: CHEBI:35151 [Term] id: CHEBI:35103 name: beryllium monohydroxide def: "A beryllium hydroxide that has formula BeHO." [] synonym: "beryllium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "BeOH" RELATED [IUPAC:] synonym: "beryllium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BeHO" RELATED FORMULA [ChEBI:] synonym: "[Be]O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTIMETPJOMYPHC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:100404 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20768-68-7 "CAS Registry Number" is_a: CHEBI:35151 [Term] id: CHEBI:35152 name: barium hydroxide synonym: "barium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 [Term] id: CHEBI:32592 name: barium dihydroxide def: "A barium hydroxide that has formula BaH2O2." [] synonym: "barium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aetzbaryt" RELATED [ChEBI:] synonym: "caustic baryta" RELATED [NIST Chemistry WebBook:] synonym: "Bariumhydroxid" RELATED [ChEBI:] synonym: "barium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba(OH)2" RELATED [IUPAC:] synonym: "barium hydroxide lime" RELATED [ChemIDplus:] synonym: "BaH2O2" RELATED FORMULA [ChEBI:] synonym: "[OH-].[OH-].[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQPZNWPYLFFXCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:846955 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17194-00-2 "CAS Registry Number" xref: ChemIDplus:17194-00-2 "CAS Registry Number" is_a: CHEBI:35152 [Term] id: CHEBI:35112 name: barium monohydroxide def: "A barium hydroxide that has formula BaHO." [] synonym: "barium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "barium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BaOH" RELATED [IUPAC:] synonym: "barium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BaHO" RELATED FORMULA [ChEBI:] synonym: "O[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVYYDFCVPLFOKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:100605 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12009-08-4 "CAS Registry Number" is_a: CHEBI:35152 [Term] id: CHEBI:35153 name: strontium hydroxide synonym: "strontium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 is_a: CHEBI:37131 [Term] id: CHEBI:35105 name: strontium dihydroxide def: "A strontium hydroxide that has formula H2O2Sr." [] synonym: "strontium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr(OH)2" RELATED [IUPAC:] synonym: "strontium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "H2O2Sr" RELATED FORMULA [ChEBI:] synonym: "[OH-].[OH-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.Sr/h2*1H2;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCCCPNEFXQJEL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:847042 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18480-07-4 "CAS Registry Number" xref: ChemIDplus:18480-07-4 "CAS Registry Number" is_a: CHEBI:35153 [Term] id: CHEBI:35109 name: strontium monohydroxide def: "A strontium hydroxide that has formula HOSr." [] synonym: "SrOH" RELATED [IUPAC:] synonym: "strontium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "strontium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSr" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Sr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.Sr/h1H2;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGDJQLJUGUXYKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12141-14-9 "CAS Registry Number" xref: Gmelin:100506 "Gmelin Registry Number" is_a: CHEBI:35153 [Term] id: CHEBI:18219 name: ammonium hydroxide alt_id: CHEBI:13408 alt_id: CHEBI:7436 alt_id: CHEBI:22535 alt_id: CHEBI:13772 def: "A solution of ammonia in water." [] synonym: "ammoniaque" RELATED [ChEBI:] synonym: "ammonia aqueous" RELATED [ChemIDplus:] synonym: "agua de amoniaco" RELATED [ChEBI:] synonym: "hydroxyde d'ammonium" RELATED [ChEBI:] synonym: "ammonia solution" RELATED [ChemIDplus:] synonym: "hidroxido de amonio" RELATED [ChEBI:] synonym: "ammonium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonia water" RELATED [ChemIDplus:] synonym: "Ammoniumhydroxid" RELATED [ChEBI:] synonym: "NH4OH" RELATED [KEGG COMPOUND:] synonym: "Ammonium hydroxide" EXACT [KEGG COMPOUND:] synonym: "H4N.HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[NH4+].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N.H2O/h1H3;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHUUQVKOLVNVRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C01358 "KEGG COMPOUND" is_a: CHEBI:52625 [Term] id: CHEBI:24840 name: inorganic sulfate salt synonym: "inorganic sulfate salts" RELATED [ChEBI:] synonym: "inorganic sulfates" RELATED [ChEBI:] is_a: CHEBI:35175 is_a: CHEBI:24835 [Term] id: CHEBI:51336 name: metal sulfate def: "Sulfate salts where the cation is a metal ion." [] synonym: "metal sulfates" RELATED [ChEBI:] is_a: CHEBI:24840 [Term] id: CHEBI:35176 name: zinc sulfate def: "A metal sulfate compound having zinc(2+) as the counterion." [] synonym: "ZnSO4" RELATED [IUPAC:] synonym: "zinc(II) sulfate" RELATED [IUPAC:] synonym: "zinc sulfate anhydrous" RELATED [ChemIDplus:] synonym: "zinc sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc sulfate (1:1)" RELATED [ChemIDplus:] synonym: "zinc(2+) sulfate" RELATED [IUPAC:] synonym: "zinc sulphate" RELATED [ChemIDplus:] synonym: "O4SZn" RELATED FORMULA [ChEBI:] synonym: "[Zn++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWONKYPBYAMBJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:774880 "ChEMBL COMPOUND" xref: Wikipedia:Zinc_Sulfate "Wikipedia" xref: Gmelin:18165 "Gmelin Registry Number" xref: CiteXplore:8566016 "PubMed citation" xref: ChemIDplus:7733-02-0 "CAS Registry Number" xref: CiteXplore:10469300 "PubMed citation" is_a: CHEBI:51336 [Term] id: CHEBI:33146 name: vanadyl sulfate def: "An inorganic sulfate salt that has formula O5SV." [] synonym: "vanadic sulfate" RELATED [ChemIDplus:] synonym: "vanadin(IV) oxide sulfate" RELATED [ChemIDplus:] synonym: "oxidovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo[sulfato(2-)-O]-vanadium" RELATED [ChemIDplus:] synonym: "oxovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo[sulfato(2-)-kappaO]-vanadium" RELATED [ChemIDplus:] synonym: "vanadium oxide sulphate" RELATED [ChemIDplus:] synonym: "vanadium oxysulfate" RELATED [ChemIDplus:] synonym: "O5SV" RELATED FORMULA [ChemIDplus:] synonym: "O=[V++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUUGYDOQQLOJQA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27774-13-6 "CAS Registry Number" xref: Gmelin:18096 "Gmelin Registry Number" is_a: CHEBI:24840 [Term] id: CHEBI:33262 name: elemental oxygen is_a: CHEBI:33259 is_a: CHEBI:25806 is_a: CHEBI:24835 [Term] id: CHEBI:33263 name: diatomic oxygen synonym: "O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33262 [Term] id: CHEBI:15379 name: dioxygen alt_id: CHEBI:7860 alt_id: CHEBI:30491 alt_id: CHEBI:13416 alt_id: CHEBI:10745 alt_id: CHEBI:23833 alt_id: CHEBI:25366 alt_id: CHEBI:44742 def: "An elemental molecule that has formula O2." [] synonym: "O2" RELATED [IUPAC:] synonym: "Disauerstoff" RELATED [ChEBI:] synonym: "dioxygene" RELATED [ChEBI:] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "[OO]" RELATED [MolBase:] synonym: "Oxygen" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED [KEGG COMPOUND:] synonym: "molecular oxygen" RELATED [ChEBI:] synonym: "OXYGEN MOLECULE" RELATED [PDBeChem:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-44-7 "CAS Registry Number" xref: ChEMBL:797236 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7782-44-7 "CAS Registry Number" xref: MolBase:750 "MolBase" xref: Gmelin:485 "Gmelin Registry Number" xref: KEGG COMPOUND:7782-44-7 "CAS Registry Number" xref: KEGG COMPOUND:C00007 "KEGG COMPOUND" xref: PDBeChem:OXY "PDBeChem" is_a: CHEBI:33263 relationship: is_conjugate_base_of CHEBI:29793 is_a: CHEBI:25362 [Term] id: CHEBI:26689 name: singlet dioxygen def: "A reactive oxygen species that is the lowest excited state of the dioxygen molecule." [] synonym: "(1)O2" RELATED [ChEBI:] synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21735018 "PubMed citation" xref: CiteXplore:21883246 "PubMed citation" xref: Wikipedia:Singlet_oxygen "Wikipedia" xref: CiteXplore:18264592 "PubMed citation" xref: Reaxys:3587218 "Reaxys Registry Number" xref: Gmelin:491 "Gmelin Registry Number" xref: Reaxys:16514885 "Reaxys Registry Number" is_a: CHEBI:26523 is_a: CHEBI:15379 [Term] id: CHEBI:27140 name: triplet dioxygen def: "A dioxygen that has formula O2." [] synonym: "dioxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "(O2)(..)" RELATED [ChEBI:] synonym: "(O2)(2.)" RELATED [IUPAC:] synonym: "triplet molecular oxygen" RELATED [IUPAC:] synonym: "dioxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2(2.)" RELATED [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O][O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:492 "Gmelin Registry Number" is_a: CHEBI:15379 [Term] id: CHEBI:29371 name: dioxygen(2+) def: "A diatomic oxygen that has formula O2." [] synonym: "dioxygen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2(2+)" RELATED [IUPAC:] synonym: "[O2](2+)" RELATED [ChEBI:] synonym: "dioxidanebis(ylium)" RELATED [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O+]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIWXMCONPJOXBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48980 "Gmelin Registry Number" is_a: CHEBI:33263 [Term] id: CHEBI:44785 name: peroxide alt_id: CHEBI:44782 alt_id: CHEBI:29370 def: "A diatomic oxygen that has formula O2." [] synonym: "PEROXIDE ION" RELATED [PDBeChem:] synonym: "dioxidanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxide" EXACT [IUPAC:] synonym: "dioxide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2(2-)" RELATED [IUPAC:] synonym: "[O2](2-)" RELATED [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O-][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ANAIPYUSIMHBEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PER "PDBeChem" xref: Gmelin:486 "Gmelin Registry Number" is_a: CHEBI:33263 [Term] id: CHEBI:33264 name: monoatomic oxygen synonym: "atomic oxygen" RELATED [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33262 is_a: CHEBI:33238 [Term] id: CHEBI:29194 name: monooxygen def: "A monoatomic oxygen that has formula O." [] synonym: "monooxygen" EXACT [IUPAC:] synonym: "atomic oxygen" RELATED [NIST Chemistry WebBook:] synonym: "monooxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen atom" RELATED [IUPAC:] synonym: "O(2.)" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17778-80-2 "CAS Registry Number" is_a: CHEBI:33264 [Term] id: CHEBI:29356 name: oxide(2-) def: "A monoatomic oxygen that has formula O." [] synonym: "O(2-)" RELATED [IUPAC:] synonym: "oxide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHKZTVQIVOEVFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33264 [Term] id: CHEBI:33265 name: triatomic oxygen is_a: CHEBI:33262 [Term] id: CHEBI:25812 name: ozone def: "A triatomic oxygen that has formula O3." [] synonym: "O3" RELATED [ChEBI:] synonym: "O3" RELATED [IUPAC:] synonym: "ozone" EXACT IUPAC_NAME [IUPAC:] synonym: "Trisauerstoff" RELATED [ChEBI:] synonym: "Ozon" RELATED [ChEBI:] synonym: "ozono" RELATED [ChEBI:] synonym: "trioxygene" RELATED [ChEBI:] synonym: "trioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "ozone" EXACT [ChEBI:] synonym: "[OO2]" RELATED [MolBase:] synonym: "O3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[O-][O+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CBENFWSGALASAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:931 "MolBase" xref: ChemIDplus:10028-15-6 "CAS Registry Number" xref: Gmelin:1101 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10028-15-6 "CAS Registry Number" is_a: CHEBI:26523 is_a: CHEBI:25362 is_a: CHEBI:33265 [Term] id: CHEBI:33260 name: elemental hydrogen is_a: CHEBI:33259 is_a: CHEBI:33608 is_a: CHEBI:24835 [Term] id: CHEBI:18276 name: dihydrogen alt_id: CHEBI:13350 alt_id: CHEBI:25363 alt_id: CHEBI:5785 def: "An elemental hydrogen that has formula H2." [] synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED [IUPAC:] synonym: "dihydrogen" EXACT [ChEBI:] synonym: "molecular hydrogen" RELATED [ChEBI:] synonym: "H2" RELATED [KEGG COMPOUND:] synonym: "Hydrogen" RELATED [KEGG COMPOUND:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[H][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" xref: ChemIDplus:1333-74-0 "CAS Registry Number" xref: MolBase:748 "MolBase" xref: KEGG COMPOUND:C00282 "KEGG COMPOUND" xref: KEGG COMPOUND:1333-74-0 "CAS Registry Number" is_a: CHEBI:33260 is_a: CHEBI:25362 [Term] id: CHEBI:29299 name: diprotium def: "A dihydrogen that has formula H2." [] synonym: "diprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1)H2" RELATED [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[1H][1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+0H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-HXFQMGJMSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:29294 name: dideuterium def: "A dihydrogen that has formula D2." [] synonym: "(2)H2" RELATED [IUPAC:] synonym: "dideuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "D2" RELATED [IUPAC:] synonym: "Deuterium" RELATED [NIST Chemistry WebBook:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "[2H][2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+1D" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-VVKOMZTBSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:18 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-39-0 "CAS Registry Number" xref: ChemIDplus:7782-39-0 "CAS Registry Number" xref: Gmelin:259248 "Gmelin Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:29298 name: ditritium def: "A dihydrogen that has formula T2." [] synonym: "T2" RELATED [IUPAC:] synonym: "ditritium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3)H2" RELATED [IUPAC:] synonym: "Tritium" RELATED [ChemIDplus:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "[3H][3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+2T" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-JMRXTUGHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10028-17-8 "CAS Registry Number" xref: Gmelin:16 "Gmelin Registry Number" xref: ChemIDplus:10028-17-8 "CAS Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:64428 name: H group def: "An inorganic group that is the substituent group from molecular hydrogen." [] synonym: "H residue" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:18276 [Term] id: CHEBI:33251 name: monoatomic hydrogen def: "An elemental hydrogen that has formula H." [] synonym: "atomic hydrogen" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33260 [Term] id: CHEBI:29235 name: hydrogen(.) def: "A monoatomic hydrogen that has formula H." [] synonym: "H(.)" RELATED [IUPAC:] synonym: "monohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33251 [Term] id: CHEBI:29305 name: protium(.) def: "A hydrogen(.) that has formula H." [] synonym: "protium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "(1)H(.)" RELATED [IUPAC:] synonym: "p(+)e(-)" RELATED [IUPAC:] synonym: "hydrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12385-13-6 "CAS Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29303 name: deuterium(.) def: "A hydrogen(.) that has formula D." [] synonym: "D(.)" RELATED [IUPAC:] synonym: "deuterium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "d(+)e(-)" RELATED [IUPAC:] synonym: "monodeuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "(2)H(.)" RELATED [IUPAC:] synonym: "atomic deuterium" RELATED [ChemIDplus:] synonym: "deuterium atom" RELATED [NIST Chemistry WebBook:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16873-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:16873-17-9 "CAS Registry Number" xref: Gmelin:17567 "Gmelin Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29304 name: tritium(.) def: "A hydrogen(.) that has formula T." [] synonym: "tritium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "T(.)" RELATED [IUPAC:] synonym: "(3)H(.)" RELATED [IUPAC:] synonym: "monotritium" EXACT IUPAC_NAME [IUPAC:] synonym: "t(+)e(-)" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17568 "Gmelin Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29239 name: hydride def: "The general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "hydrogen anion" RELATED [NIST Chemistry WebBook:] synonym: "hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "H(-)" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12184-88-2 "CAS Registry Number" xref: Gmelin:14911 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" is_a: CHEBI:33251 [Term] id: CHEBI:29301 name: deuteride def: "A hydride that has formula D." [] synonym: "D(-)" RELATED [IUPAC:] synonym: "Deuterium anion" RELATED [NIST Chemistry WebBook:] synonym: "deuteride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2)H(-)" RELATED [IUPAC:] synonym: "d(+)(e(-))2" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/q-1/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14452-69-8 "CAS Registry Number" is_a: CHEBI:29239 [Term] id: CHEBI:29302 name: tritide def: "A hydride that has formula T." [] synonym: "tritide" EXACT IUPAC_NAME [IUPAC:] synonym: "t(+)(e(-))2" RELATED [IUPAC:] synonym: "T(-)" RELATED [IUPAC:] synonym: "(3)H(-)" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/q-1/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29239 [Term] id: CHEBI:29300 name: protide def: "A hydride that has formula H." [] synonym: "(1)H(-)" RELATED [IUPAC:] synonym: "p(+)(e(-))2" RELATED [IUPAC:] synonym: "protide" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H/q-1/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" is_a: CHEBI:29239 [Term] id: CHEBI:48237 name: hydrido group synonym: "H-" RELATED [IUPAC:] synonym: "-H" RELATED [IUPAC:] synonym: "hydrido" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29239 is_a: CHEBI:24433 [Term] id: CHEBI:48238 name: mu-hydrido group synonym: "mu-hydrido" EXACT IUPAC_NAME [IUPAC:] synonym: "-H-" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29239 is_a: CHEBI:24433 [Term] id: CHEBI:30479 name: trihydrogen(1+) def: "An elemental hydrogen that has formula H3." [] synonym: "trihydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3(+)" RELATED [IUPAC:] synonym: "[H3](+)" RELATED [ChEBI:] synonym: "H3+" RELATED [NIST Chemistry WebBook:] synonym: "H3" RELATED FORMULA [ChEBI:] synonym: "[H][H+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLPJNYQVKBMAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:28132-48-1 "CAS Registry Number" is_a: CHEBI:33260 [Term] id: CHEBI:33628 name: elemental aluminium synonym: "elemental aluminum" RELATED [ChEBI:] is_a: CHEBI:33259 is_a: CHEBI:33620 is_a: CHEBI:24835 [Term] id: CHEBI:33627 name: monoatomic aluminium synonym: "atomic aluminium" RELATED [ChEBI:] synonym: "atomic aluminum" RELATED [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33628 [Term] id: CHEBI:33629 name: aluminium(0) def: "An elemental aluminium that has formula Al." [] synonym: "Aln" RELATED [IUPAC:] synonym: "Al(0)" RELATED [ChEBI:] synonym: "aluminum metal" RELATED [NIST Chemistry WebBook:] synonym: "aluminium(0)" EXACT [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7429-90-5 "CAS Registry Number" is_a: CHEBI:33628 [Term] id: CHEBI:33630 name: diatomic aluminium synonym: "diatomic aluminum" RELATED [ChEBI:] synonym: "Al2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:30116 name: dialuminium def: "A diatomic aluminium that has formula Al2." [] synonym: "dialuminum" RELATED [NIST Chemistry WebBook:] synonym: "dialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2" RELATED [IUPAC:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al]#[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Al" RELATED InChI [ChEBI:] synonym: "InChIKey=QSDQMOYYLXMEPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:453 "Gmelin Registry Number" xref: NIST Chemistry WebBook:32752-94-6 "CAS Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:30117 name: dialuminide(1-) def: "A diatomic aluminium that has formula Al2." [] synonym: "dialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2(-)" RELATED [IUPAC:] synonym: "[Al2](-)" RELATED [ChEBI:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al+]=[Al--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Al/q-2;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPQNZREMRJPCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:460 "Gmelin Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:33621 name: dialuminium(1+) def: "A diatomic aluminium that has formula Al2." [] synonym: "[Al2](+)" RELATED [ChEBI:] synonym: "Al2(+)" RELATED [ChEBI:] synonym: "dialuminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al]=[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Al/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTMHZEODMLVFLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:461 "Gmelin Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:33631 name: triatomic aluminium synonym: "triatomic aluminum" RELATED [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:36068 name: cyclo-trialuminium def: "A triatomic aluminium that has formula Al3." [] synonym: "trialuminum" RELATED [ChEBI:] synonym: "cyclo-trialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al3" RELATED [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Al" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQKXUNYYCYYKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:952 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:36070 name: cyclo-trialuminide(1-) def: "A triatomic aluminium that has formula Al3." [] synonym: "Al3(-)" RELATED [IUPAC:] synonym: "cyclo-trialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al]1=[Al-]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Al/q;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAFPKZVKJOBAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:485527 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:36071 name: cyclo-trialuminium(1+) def: "A triatomic aluminium that has formula Al3." [] synonym: "cyclo-trialuminium(1+)" EXACT [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al+]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Al/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQABLCVSFLKBHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532353 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:33632 name: tetraatomic aluminium synonym: "tetraatomic aluminum" RELATED [ChEBI:] synonym: "Al4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:33633 name: tetrahedro-tetraaluminium def: "A tetraatomic aluminium that has formula Al4." [] synonym: "tetrahedro-tetraaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Td-(13)-Delta(4)-closo]tetraaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "[Al]12[Al]3[Al]1[Al]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Al" RELATED InChI [ChEBI:] synonym: "InChIKey=BNMYONCUJKMNBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1889 "Gmelin Registry Number" is_a: CHEBI:33632 [Term] id: CHEBI:35905 name: cyclo-tetraaluminide(2-) def: "A tetraatomic aluminium that has formula Al4." [] synonym: "quadro-tetraaluminide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "[al]1[al][al--][al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Al/q;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNMSQLGJRVTRQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1651453 "Gmelin Registry Number" is_a: CHEBI:33632 is_a: CHEBI:33660 [Term] id: CHEBI:33609 name: elemental boron synonym: "boron" RELATED [NIST Chemistry WebBook:] synonym: "trona elemental boron" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7440-42-8 "CAS Registry Number" is_a: CHEBI:22916 is_a: CHEBI:33259 is_a: CHEBI:24835 [Term] id: CHEBI:33610 name: monoatomic boron synonym: "B" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33609 [Term] id: CHEBI:30167 name: boride(3-) def: "A monoatomic boron that has formula B." [] synonym: "boride" RELATED [IUPAC:] synonym: "B(3-)" RELATED [IUPAC:] synonym: "boride(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXUAMGWCVYZOLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33610 [Term] id: CHEBI:33611 name: dodecaboron def: "A polyboron cluster that has formula B12." [] synonym: "icosahedro-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ih-(1551)-Delta(20)-closo]-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "B12" RELATED FORMULA [ChEBI:] synonym: "[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]822[B]933[B]%1045[B]6123" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11" RELATED InChI [ChEBI:] synonym: "InChIKey=IETQMFJBTNNARX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142527 "Gmelin Registry Number" is_a: CHEBI:33609 is_a: CHEBI:33735 [Term] id: CHEBI:50252 name: octacontaboron def: "An elemental boron that has formula B80." [] synonym: "boron buckyball" RELATED [ChEBI:] synonym: "octacontaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "B80" RELATED FORMULA [ChEBI:] synonym: "[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59" RELATED InChI [ChEBI:] synonym: "InChIKey=QJOUINPVAACZEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2634968 "Gmelin Registry Number" is_a: CHEBI:33609 [Term] id: CHEBI:51708 name: diatomic boron is_a: CHEBI:33609 [Term] id: CHEBI:51707 name: diboron def: "A diatomic boron that has formula B2." [] synonym: "B2" RELATED [IUPAC:] synonym: "boron" RELATED [NIST Chemistry WebBook:] synonym: "diboryne" EXACT IUPAC_NAME [IUPAC:] synonym: "B2" RELATED FORMULA [ChEBI:] synonym: "B#B" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCHARZZJNPSEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:276 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14452-61-0 "CAS Registry Number" is_a: CHEBI:51708 [Term] id: CHEBI:51709 name: diboron(4+) def: "A diatomic boron that has formula B2." [] synonym: "[B2](4+)" RELATED [ChEBI:] synonym: "diboron(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "B2(4+)" RELATED [IUPAC:] synonym: "B2" RELATED FORMULA [ChEBI:] synonym: "[B++][B++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2/c1-2/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=JKLOYUWGBHSXTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51708 [Term] id: CHEBI:33465 name: elemental pnictogen synonym: "elemental pnictogens" RELATED [ChEBI:] synonym: "elemental pnictogen" EXACT [ChEBI:] is_a: CHEBI:33259 is_a: CHEBI:33302 is_a: CHEBI:24835 [Term] id: CHEBI:33267 name: elemental nitrogen is_a: CHEBI:33465 is_a: CHEBI:51143 [Term] id: CHEBI:33266 name: diatomic nitrogen synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:29277 name: dinitride(2-) def: "A diatomic nitrogen that has formula N2." [] synonym: "dinitride(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2(2-)" RELATED [IUPAC:] synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZZJUZUZJRQHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1565041 "Gmelin Registry Number" is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30103 [Term] id: CHEBI:29278 name: dinitride(4-) def: "A diatomic nitrogen that has formula N2." [] synonym: "dinitride(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2(4-)" RELATED [IUPAC:] synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "[N--][N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UXMOGIXOTMNDOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30104 [Term] id: CHEBI:17997 name: dinitrogen alt_id: CHEBI:14660 alt_id: CHEBI:13388 alt_id: CHEBI:43128 alt_id: CHEBI:7593 alt_id: CHEBI:25365 def: "An elemental molecule that has formula N2." [] synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED [IUPAC:] synonym: "N#N" RELATED [ChEBI:] synonym: "Nitrogen" RELATED [KEGG COMPOUND:] synonym: "N2" RELATED [KEGG COMPOUND:] synonym: "molecular nitrogen" RELATED [ChEBI:] synonym: "N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:338336 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7727-37-9 "CAS Registry Number" xref: Gmelin:150 "Gmelin Registry Number" xref: ChemIDplus:7727-37-9 "CAS Registry Number" xref: KEGG COMPOUND:C00697 "KEGG COMPOUND" xref: KEGG COMPOUND:7727-37-9 "CAS Registry Number" is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30102 is_a: CHEBI:25362 [Term] id: CHEBI:29275 name: dinitrogen(2+) def: "A diatomic nitrogen that has formula N2." [] synonym: "dinitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2(2+)" RELATED [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N#[N++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYFKRGCHLWERIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33266 [Term] id: CHEBI:33268 name: monoatomic nitrogen synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 is_a: CHEBI:33238 [Term] id: CHEBI:29240 name: nitride(3-) def: "A monoatomic nitrogen that has formula N." [] synonym: "nitride(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitride" RELATED [IUPAC:] synonym: "N(3-)" RELATED [IUPAC:] synonym: "azanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWXTWZIUMCFMSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16413 "Gmelin Registry Number" is_a: CHEBI:33268 [Term] id: CHEBI:29351 name: nitrogen(.) def: "A monoatomic nitrogen that has formula N." [] synonym: "nitrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "atomic nitrogen" RELATED [ChemIDplus:] synonym: "N(.)" RELATED [IUPAC:] synonym: "mononitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N" RELATED InChI [ChEBI:] synonym: "InChIKey=QJGQUHMNIGDVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17778-88-0 "CAS Registry Number" xref: NIST Chemistry WebBook:17778-88-0 "CAS Registry Number" is_a: CHEBI:33268 [Term] id: CHEBI:35108 name: triatomic nitrogen synonym: "N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:36868 name: hexaatomic nitrogen synonym: "N6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:36869 name: hexazine def: "A hexaatomic nitrogen that has formula N6." [] synonym: "hexaazabenzene" RELATED [ChEBI:] synonym: "hexazine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6" RELATED FORMULA [ChEBI:] synonym: "n1nnnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N6/c1-2-4-6-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRBKSJIXFZPPGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1819 "Gmelin Registry Number" is_a: CHEBI:36868 is_a: CHEBI:36913 [Term] id: CHEBI:33464 name: elemental phosphorus is_a: CHEBI:33465 is_a: CHEBI:26082 [Term] id: CHEBI:33466 name: monoatomic phosphorus synonym: "atomic phosphorus" RELATED [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 is_a: CHEBI:33238 [Term] id: CHEBI:30207 name: phosphorus(.) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphorus atom" RELATED [NIST Chemistry WebBook:] synonym: "P(.)" RELATED [IUPAC:] synonym: "monophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7723-14-0 "CAS Registry Number" is_a: CHEBI:33466 [Term] id: CHEBI:33468 name: phosphide(3-) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "P(-)" RELATED [IUPAC:] synonym: "phosphide" RELATED [ChemIDplus:] synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZTWZIMSKAGPSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22569-71-7 "CAS Registry Number" xref: Gmelin:16414 "Gmelin Registry Number" is_a: CHEBI:33466 [Term] id: CHEBI:33475 name: diatomic phosphorus synonym: "P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 [Term] id: CHEBI:33472 name: diphosphorus def: "A diatomic phosphorus that has formula P2." [] synonym: "diphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P#P" RELATED [ChEBI:] synonym: "P2" RELATED [IUPAC:] synonym: "phosphorus dimer" RELATED [NIST Chemistry WebBook:] synonym: "diphosphyne" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P#P" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FOBPTJZYDGNHLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12185-09-0 "CAS Registry Number" xref: Gmelin:1400241 "Gmelin Registry Number" is_a: CHEBI:33475 [Term] id: CHEBI:33479 name: diphosphide(2-) def: "A diatomic phosphorus that has formula P2." [] synonym: "P2(2-)" RELATED [IUPAC:] synonym: "[P2](2-)" RELATED [ChEBI:] synonym: "diphosphide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P=P(2-)" RELATED [ChEBI:] synonym: "diphosphenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "[P-]=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXBLQSKEWOSAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33475 [Term] id: CHEBI:35894 name: tetraatomic phosphorus synonym: "P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 [Term] id: CHEBI:35895 name: tetraphosphorus def: "A tetraatomic phosphorus that has formula P4." [] synonym: "phosphorus tetraatomic molecule" RELATED [ChemIDplus:] synonym: "tetraatomic phosphorus" RELATED [ChemIDplus:] synonym: "molecular phosphorus" RELATED [ChemIDplus:] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P4" RELATED [NIST Chemistry WebBook:] synonym: "tetraphosphorus" EXACT [IUPAC:] synonym: "phosphorus tetramer" RELATED [NIST Chemistry WebBook:] synonym: "tetrameric phosphorus" RELATED [ChemIDplus:] synonym: "tetrahedro-tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "white phosphorus" RELATED [ChemIDplus:] synonym: "phosphorus" RELATED [NIST Chemistry WebBook:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "p12p3p1p23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] synonym: "InChIKey=OBSZRRSYVTXPNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25827 "Gmelin Registry Number" xref: Gmelin:1856 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12185-10-3 "CAS Registry Number" xref: ChemIDplus:12185-10-3 "CAS Registry Number" is_a: CHEBI:35894 [Term] id: CHEBI:35898 name: tetraphosphorus(1+) def: "A tetraatomic phosphorus that has formula P4." [] synonym: "P4(+)" RELATED [NIST Chemistry WebBook:] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahedro-tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[P4](+)" RELATED [ChEBI:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "[P+]12p3p1p23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPTMHAAYCORNKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:62611-24-9 "CAS Registry Number" xref: Gmelin:532677 "Gmelin Registry Number" is_a: CHEBI:35894 [Term] id: CHEBI:35826 name: elemental arsenic is_a: CHEBI:22632 is_a: CHEBI:33465 [Term] id: CHEBI:35827 name: monoatomic arsenic synonym: "atomic arsenic" RELATED [ChEBI:] synonym: "As" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:29752 name: arsenide(3-) def: "A monoatomic arsenic that has formula As." [] synonym: "arsenide(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "As(3-)" RELATED [IUPAC:] synonym: "arsenide" RELATED [IUPAC:] synonym: "arsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PVBJMPGOALGYQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40562 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35828 name: arsenic(3+) def: "A monoatomic arsenic that has formula As." [] synonym: "arsenic(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As(3+)" RELATED [IUPAC:] synonym: "arsenic(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=LULLIKNODDLMDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40114 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35829 name: arsenic(5+) def: "A monoatomic arsenic that has formula As." [] synonym: "As(5+)" RELATED [ChEBI:] synonym: "arsenic(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=HAYXDMNJJFVXCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17728 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35831 name: diatomic arsenic synonym: "As2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35830 name: diarsenic def: "A diatomic arsenic that has formula As2." [] synonym: "As2" RELATED [IUPAC:] synonym: "diarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic dimer" RELATED [NIST Chemistry WebBook:] synonym: "As#As" RELATED [ChEBI:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "[As]#[As]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFCZHQLUEDCQKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:23878-46-8 "CAS Registry Number" is_a: CHEBI:35831 [Term] id: CHEBI:35869 name: diarsenic(1+) def: "A diatomic arsenic that has formula As2." [] synonym: "[As2](+)" RELATED [ChEBI:] synonym: "diarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As2(+)" RELATED [IUPAC:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "[As]#[As+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIVCFMLFAMWTJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404506 "Gmelin Registry Number" is_a: CHEBI:35831 [Term] id: CHEBI:35832 name: triatomic arsenic synonym: "As3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35836 name: cyclo-triarsenic def: "A triatomic arsenic that has formula As3." [] synonym: "triangulo-triarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "As3" RELATED FORMULA [ChEBI:] synonym: "[As]1[As]=[As]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As3/c1-2-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBZYKQJVGNFPHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323619 "Gmelin Registry Number" is_a: CHEBI:35832 [Term] id: CHEBI:35833 name: tetraatomic arsenic synonym: "As4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35834 name: tetraarsenic def: "A tetraatomic arsenic that has formula As4." [] synonym: "tetrahedro-tetraarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraarsenic" EXACT [IUPAC:] synonym: "arsenic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "As4" RELATED [IUPAC:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "[As]12[As]3[As]1[As]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVQXFOBKTWZCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1962 "Gmelin Registry Number" xref: Gmelin:141670 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12187-08-5 "CAS Registry Number" is_a: CHEBI:35833 [Term] id: CHEBI:35835 name: tetraarsenic(1+) def: "A tetraatomic arsenic that has formula As4." [] synonym: "tetrahedro-tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As4(+)" RELATED [ChEBI:] synonym: "[As4](+)" RELATED [ChEBI:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "[As]12[As]3[As]1[As+]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDCJBVYMJTAMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:73145-35-4 "CAS Registry Number" xref: Gmelin:532707 "Gmelin Registry Number" is_a: CHEBI:35833 [Term] id: CHEBI:33403 name: elemental sulfur is_a: CHEBI:33259 is_a: CHEBI:26835 is_a: CHEBI:24835 [Term] id: CHEBI:33411 name: monoatomic sulfur synonym: "atomic sulfur" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 is_a: CHEBI:33238 [Term] id: CHEBI:15138 name: sulfide(2-) def: "A monoatomic sulfur that has formula S." [] synonym: "sulfide" RELATED [UniProt:] synonym: "S(2-)" RELATED [IUPAC:] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfide" RELATED [ChemIDplus:] synonym: "sulphide" RELATED [ChEBI:] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCKMPCXJQFINFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0569 "UM-BBD compID" xref: ChemIDplus:18496-25-8 "CAS Registry Number" is_a: CHEBI:33411 relationship: is_conjugate_base_of CHEBI:29919 [Term] id: CHEBI:33412 name: diatomic sulfur synonym: "S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 [Term] id: CHEBI:29396 name: disulfide(2-) def: "A diatomic sulfur that has formula S2." [] synonym: "disulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S2](2-)" RELATED [ChEBI:] synonym: "disulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "S2(2-)" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "[S-][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWVRJZXYUQBNHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:754 "Gmelin Registry Number" is_a: CHEBI:33412 relationship: is_conjugate_base_of CHEBI:30604 [Term] id: CHEBI:29387 name: disulfur def: "A diatomic sulfur that has formula S2." [] synonym: "S2" RELATED [IUPAC:] synonym: "disulphur" RELATED [ChEBI:] synonym: "sulfur dimer" RELATED [NIST Chemistry WebBook:] synonym: "disulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Dischwefel" RELATED [ChEBI:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAHNFPMIPQKPPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:753 "Gmelin Registry Number" xref: ChemIDplus:23550-45-0 "CAS Registry Number" is_a: CHEBI:33412 [Term] id: CHEBI:33413 name: triatomic sulfur synonym: "S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 [Term] id: CHEBI:29388 name: trisulfur def: "A triatomic sulfur that has formula S3." [] synonym: "trisulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVSDADJBGGUCLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12597-03-4 "CAS Registry Number" is_a: CHEBI:33413 [Term] id: CHEBI:29398 name: trisulfide(2-) def: "A triatomic sulfur that has formula S3." [] synonym: "trisulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S3](2-)" RELATED [IUPAC:] synonym: "trisulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "[SSS](2-)" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "[S-]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S3/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:184393 "Gmelin Registry Number" is_a: CHEBI:33413 relationship: is_conjugate_base_of CHEBI:30609 [Term] id: CHEBI:29400 name: trisulfur(2+) def: "A triatomic sulfur that has formula S3." [] synonym: "trisulfur(2+)" EXACT [IUPAC:] synonym: "[S3](2+)" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=[S+]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S3/c1-3-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJOYLBCIKCATDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:200409 "Gmelin Registry Number" is_a: CHEBI:33413 [Term] id: CHEBI:33414 name: tetraatomic sulfur synonym: "S4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 [Term] id: CHEBI:29401 name: tetrasulfur def: "A tetraatomic sulfur that has formula S4." [] synonym: "S4" RELATED [IUPAC:] synonym: "tetrasulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S=S=S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S4/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOGPFMMGKCAGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25835 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:29403 name: tetrasulfide(2-) def: "A tetraatomic sulfur that has formula S4." [] synonym: "[S4](2-)" RELATED [IUPAC:] synonym: "[SSSS](2-)" RELATED [IUPAC:] synonym: "tetrasulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "[S-]SS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:25836 "Gmelin Registry Number" is_a: CHEBI:33414 relationship: is_conjugate_base_of CHEBI:30610 [Term] id: CHEBI:29402 name: tetrasulfur(2+) def: "A tetraatomic sulfur that has formula S4." [] synonym: "[S4](2+)" RELATED [IUPAC:] synonym: "S4(2+)" RELATED [IUPAC:] synonym: "tetrasulfur(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S=[S+][S+]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S4/c1-3-4-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPMRTYPKXIHPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558418 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:33401 name: cyclotetrasulfur def: "A tetraatomic sulfur that has formula S4." [] synonym: "tetrathietane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasulfur" RELATED [NIST Chemistry WebBook:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S1SSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S4/c1-2-4-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWQJUISNMIVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25882 "Gmelin Registry Number" xref: ChemIDplus:19269-85-3 "CAS Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:29385 name: cyclooctasulfur def: "A homomonocyclic compound that has formula S8." [] synonym: "octasulfur" RELATED [NIST Chemistry WebBook:] synonym: "S8" RELATED [IUPAC:] synonym: "cyclooctasulfur" EXACT [ChemIDplus:] synonym: "octathiocane" EXACT IUPAC_NAME [IUPAC:] synonym: "S8" RELATED FORMULA [ChEBI:] synonym: "S1SSSSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLQNHALFVCURHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10544-50-0 "CAS Registry Number" xref: Gmelin:2973 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10544-50-0 "CAS Registry Number" is_a: CHEBI:33403 is_a: CHEBI:36913 [Term] id: CHEBI:17909 name: polysulfur alt_id: CHEBI:9350 alt_id: CHEBI:15141 synonym: "sulphur" RELATED [ChEBI:] synonym: "Sn" RELATED [IUPAC:] synonym: "sulfur, homopolymer" RELATED [ChemIDplus:] synonym: "polysulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfur" RELATED [KEGG COMPOUND:] synonym: "S" RELATED [KEGG COMPOUND:] synonym: "Sulfur, precipitated" RELATED [KEGG COMPOUND:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9035-99-8 "CAS Registry Number" xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C00087 "KEGG COMPOUND" xref: KEGG COMPOUND:7704-34-9 "CAS Registry Number" is_a: CHEBI:33403 [Term] id: CHEBI:50496 name: pentaatomic sulfur synonym: "S5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 [Term] id: CHEBI:29386 name: cyclopentasulfur def: "A pentaatomic sulfur that has formula S5." [] synonym: "pentathiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "S5" RELATED [IUPAC:] synonym: "S5" RELATED FORMULA [ChEBI:] synonym: "s1ssss1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S5/c1-2-4-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEVHCWHUQVZNMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12597-10-3 "CAS Registry Number" is_a: CHEBI:50496 [Term] id: CHEBI:45147 name: pentasulfide(2-) def: "A pentaatomic sulfur that has formula S5." [] synonym: "pentasulfane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTASULFIDE-SULFUR" RELATED [PDBeChem:] synonym: "S5" RELATED FORMULA [ChEBI:] synonym: "[S-]SSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:184731 "Gmelin Registry Number" xref: PDBeChem:PS5 "PDBeChem" is_a: CHEBI:50496 relationship: is_conjugate_base_of CHEBI:30611 [Term] id: CHEBI:49637 name: hydrogen atom alt_id: CHEBI:49636 alt_id: CHEBI:24634 def: "A s-block element atom that has formula H." [] synonym: "hydrogen" RELATED [ChEBI:] synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "Wasserstoff" RELATED [ChEBI:] synonym: "hidrogeno" RELATED [ChEBI:] synonym: "H" RELATED [IUPAC:] synonym: "hydrogene" RELATED [ChEBI:] synonym: "1H" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:H "WebElements" is_a: CHEBI:24835 is_a: CHEBI:25585 is_a: CHEBI:33559 relationship: has_role CHEBI:33937 [Term] id: CHEBI:33608 name: hydrogen molecular entity synonym: "hydrogen molecular entities" RELATED [ChEBI:] synonym: "hydrogen compounds" RELATED [ChEBI:] relationship: has_part CHEBI:49637 is_a: CHEBI:33674 [Term] id: CHEBI:33405 name: hydracid def: "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "hydracids" RELATED [ChEBI:] synonym: "hydracid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33608 relationship: has_role CHEBI:39141 [Term] id: CHEBI:18407 name: hydrogen cyanide alt_id: CHEBI:13362 alt_id: CHEBI:5786 def: "A hydracid that has formula CHN." [] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "formonitrile" RELATED [IUPAC:] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "[CHN]" RELATED [IUPAC:] synonym: "Blausaeure" RELATED [ChEBI:] synonym: "hydrocyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cyanide" EXACT [IUPAC:] synonym: "Cyanwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "HCN" RELATED [KEGG COMPOUND:] synonym: "Hydrogen cyanide" EXACT [KEGG COMPOUND:] synonym: "CHN" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHN/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LELOWRISYMNNSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74-90-8 "CAS Registry Number" xref: NIST Chemistry WebBook:74-90-8 "CAS Registry Number" xref: ChEMBL:408021 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01326 "KEGG COMPOUND" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:17514 relationship: is_tautomer_of CHEBI:36856 is_a: CHEBI:64708 [Term] id: CHEBI:23424 name: cyanides def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] synonym: "cyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 relationship: has_parent_hydride CHEBI:18407 [Term] id: CHEBI:18379 name: nitrile alt_id: CHEBI:13426 alt_id: CHEBI:7584 alt_id: CHEBI:25547 alt_id: CHEBI:13212 alt_id: CHEBI:13660 def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] synonym: "nitrile" EXACT [IUPAC:] synonym: "Nitril" RELATED [ChEBI:] synonym: "Nitrile" EXACT [KEGG COMPOUND:] synonym: "R-CN" RELATED [KEGG COMPOUND:] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilos" RELATED [IUPAC:] synonym: "CNR" RELATED FORMULA [ChEBI:] synonym: "[*]C#N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00726 "KEGG COMPOUND" is_a: CHEBI:23424 relationship: has_part CHEBI:48819 [Term] id: CHEBI:39269 name: fatty nitrile alt_id: CHEBI:22337 alt_id: CHEBI:35750 is_a: CHEBI:18379 [Term] id: CHEBI:34446 name: (Z,Z,Z)-octadeca-4,7,10-trienenitrile def: "The nitrile obtained by formal condensation of (Z,Z,Z)-octadeca-4,7,10-trienoic acid with ammonia." [] synonym: "(4Z,7Z,10Z)-octadeca-4,7,10-trienenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-octadeca-4,7,10-trienenitrile" EXACT [ChEBI:] synonym: "4Z,7Z,10Z-Octadecatrienenitrile" RELATED [KEGG COMPOUND:] synonym: "C18H29N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC\\C=C/C\\C=C/C\\C=C/CCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=IZQMXCVZGSWCLH-ORZIMQNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13832 "KEGG COMPOUND" is_a: CHEBI:39269 [Term] id: CHEBI:35591 name: pregnenolone 16alpha-carbonitrile def: "A nitrile that has formula C22H31NO2." [] synonym: "3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "PCN" RELATED [ChEBI:] synonym: "pregnenolone 16alpha-carbonitrile" EXACT [ChemIDplus:] synonym: "3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile" RELATED [ChemIDplus:] synonym: "pregnenolone carbonitrile" RELATED [ChemIDplus:] synonym: "C22H31NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSBHRRMYCDQLJF-ZDNYCOCVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1434-54-4 "CAS Registry Number" xref: Beilstein:2706221 "Beilstein Registry Number" xref: ChEMBL:924829 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:18379 [Term] id: CHEBI:38218 name: isophthalonitrile def: "A nitrile that has formula C8H4N2." [] synonym: "benzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "3-Cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "1,3-Benzenedicarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Isophthalodinitrile" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "IPN" RELATED [NIST Chemistry WebBook:] synonym: "C8H4N2" RELATED FORMULA [ChemIDplus:] synonym: "N#Cc1cccc(c1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LAQPNDIUHRHNCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:626-17-5 "CAS Registry Number" xref: Beilstein:2038364 "Beilstein Registry Number" xref: ChemIDplus:626-17-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:30802 is_a: CHEBI:18379 [Term] id: CHEBI:3639 name: chlorothalonil def: "An organochlorine compound that has formula C8Cl4N2." [] synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Tetrachlorophthalonitrile" RELATED [ChemIDplus:] synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "Daconil" RELATED [KEGG COMPOUND:] synonym: "1,3-Dicyanotetrachlorobenzene" RELATED [ChemIDplus:] synonym: "Chlorothalonil" EXACT [KEGG COMPOUND:] synonym: "m-TCPN" RELATED [ChemIDplus:] synonym: "meta-TCPN" RELATED [ChemIDplus:] synonym: "meta-Tetrachlorophthalodinitrile" RELATED [ChemIDplus:] synonym: "Tetrachloroisophthalonitrile" RELATED [KEGG COMPOUND:] synonym: "C8Cl4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" RELATED InChI [ChEBI:] synonym: "InChIKey=CRQQGFGUEAVUIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1897-45-6 "CAS Registry Number" xref: Beilstein:1978326 "Beilstein Registry Number" xref: KEGG COMPOUND:C11037 "KEGG COMPOUND" xref: KEGG COMPOUND:1897-45-6 "CAS Registry Number" xref: ChEMBL:588115 "ChEMBL COMPOUND" relationship: has_role CHEBI:24127 relationship: has_functional_parent CHEBI:38218 is_a: CHEBI:36683 [Term] id: CHEBI:38472 name: acetonitrile alt_id: CHEBI:41432 alt_id: CHEBI:30972 alt_id: CHEBI:22185 def: "A nitrile that has formula C2H3N." [] synonym: "ACETONITRILE" EXACT [PDBeChem:] synonym: "MeCN" RELATED [IUPAC:] synonym: "methyl cyanide" RELATED [IUPAC:] synonym: "cyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-C#N" RELATED [IUPAC:] synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "NCMe" RELATED [ChEBI:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N/c1-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19100763 "PubMed citation" xref: Reaxys:741857 "Reaxys Registry Number" xref: Wikipedia:Acetonitrile "Wikipedia" xref: ChEMBL:167897 "ChEMBL COMPOUND" xref: CiteXplore:20370615 "PubMed citation" xref: CiteXplore:985423 "PubMed citation" xref: PDBeChem:CCN "PDBeChem" xref: Beilstein:741857 "Beilstein Registry Number" xref: ChemIDplus:75-05-8 "CAS Registry Number" xref: Gmelin:895 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-05-8 "CAS Registry Number" relationship: has_role CHEBI:48358 is_a: CHEBI:18379 [Term] id: CHEBI:38842 name: (hydroxyimino)(phenyl)acetonitrile def: "A ketoxime that has formula C8H6N2O." [] synonym: "alpha-(hydroxyimino)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(hydroxyimino)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(Hydroxyimino)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:] synonym: "O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=MJCQFBKIFDVTTR-NTMALXAHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:825-52-5 "CAS Registry Number" xref: Beilstein:2690170 "Beilstein Registry Number" is_a: CHEBI:24983 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:38812 name: phoxim def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." [] synonym: "Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl thiophosphate" RELATED [IUPAC:] synonym: "alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate" RELATED [ChEBI:] synonym: "O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate" RELATED [NIST Chemistry WebBook:] synonym: "C12H15N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=ATROHALUCMTWTB-OWBHPGMISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14816-18-3 "CAS Registry Number" xref: Beilstein:2995646 "Beilstein Registry Number" xref: NIST Chemistry WebBook:14816-18-3 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38842 [Term] id: CHEBI:47841 name: acetonitrile oxide def: "A nitrile oxide that has formula C2H3NO." [] synonym: "acetonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylidyneazane oxide" RELATED [ChEBI:] synonym: "(ethylidyneazaniumyl)oxidanide" RELATED [IUPAC:] synonym: "CH3CNO" RELATED [NIST Chemistry WebBook:] synonym: "CH3-C#NO" RELATED [ChEBI:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CC#N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PFCUZDIEKKTHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605329 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7063-95-8 "CAS Registry Number" is_a: CHEBI:47838 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:47842 name: acetonitrile sulfide def: "A nitrile sulfide that has formula C2H3NS." [] synonym: "CH3-C#NS" RELATED [ChEBI:] synonym: "acetonitrile sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylidyneazane sulfide" RELATED [ChEBI:] synonym: "(ethylidyneazaniumyl)sulfanide" RELATED [IUPAC:] synonym: "C2H3NS" RELATED FORMULA [ChEBI:] synonym: "CC#N=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NS/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJCAOLMXSYNCIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4949553 "Beilstein Registry Number" is_a: CHEBI:47839 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:39686 name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile is_a: CHEBI:38830 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:27982 name: (2-methylphenyl)acetonitrile alt_id: CHEBI:27025 alt_id: CHEBI:9628 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group." [] synonym: "2-methylbenzyl cyanide" RELATED [NIST Chemistry WebBook:] synonym: "(2-methylphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "o-methylphenylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Tolylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "2-Methylbezeneacetonitrile" RELATED [KEGG COMPOUND:] synonym: "o-Methylbenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "o-Tolylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WMGVPDQNPUQRND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22364-68-7 "CAS Registry Number" xref: Beilstein:907182 "Beilstein Registry Number" xref: NIST Chemistry WebBook:22364-68-7 "CAS Registry Number" xref: Reaxys:907182 "Reaxys Registry Number" xref: KEGG COMPOUND:C02596 "KEGG COMPOUND" xref: KEGG COMPOUND:22364-68-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:38472 is_a: CHEBI:18379 [Term] id: CHEBI:27382 name: 2-thienylacetonitrile alt_id: CHEBI:26950 alt_id: CHEBI:9541 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group." [] synonym: "2-(Cyanomethyl)thiophene" RELATED [NIST Chemistry WebBook:] synonym: "2-thienylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thiopheneacetonitrile" RELATED [ChemIDplus:] synonym: "thiophen-2-yl-acetonitrile" RELATED [ChEBI:] synonym: "2-cyanomethylthiophene" RELATED [ChEBI:] synonym: "Thiophene-2-acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "C6H5NS" RELATED FORMULA [ChEBI:] synonym: "N#CCc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CLSHQIDDCJTHAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:106960 "Reaxys Registry Number" xref: ChemIDplus:20893-30-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20893-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C03311 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38472 is_a: CHEBI:18379 is_a: CHEBI:26961 [Term] id: CHEBI:25979 name: phenylacetonitrile def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." [] synonym: "2-phenylacetonitrile" RELATED [UM-BBD:] synonym: "alpha-tolunitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "alpha-cyanotoluene" RELATED [NIST Chemistry WebBook:] synonym: "(cyanomethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "benzyl cyanide" RELATED [ChemIDplus:] synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyl nitrile" RELATED [NIST Chemistry WebBook:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:140-29-4 "CAS Registry Number" xref: CiteXplore:19215138 "PubMed citation" xref: Beilstein:385941 "Beilstein Registry Number" xref: UM-BBD:c0647 "UM-BBD compID" xref: Reaxys:385941 "Reaxys Registry Number" xref: CiteXplore:21452001 "PubMed citation" xref: CiteXplore:20882316 "PubMed citation" xref: CiteXplore:20411403 "PubMed citation" xref: ChemIDplus:140-29-4 "CAS Registry Number" xref: CiteXplore:12770022 "PubMed citation" xref: CiteXplore:21377400 "PubMed citation" xref: CiteXplore:20490899 "PubMed citation" xref: Gmelin:68893 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:38472 is_a: CHEBI:18379 relationship: has_role CHEBI:26013 [Term] id: CHEBI:17566 name: indole-3-acetonitrile alt_id: CHEBI:1559 alt_id: CHEBI:11841 alt_id: CHEBI:24804 def: "An indole that has formula C10H8N2." [] synonym: "3-(cyanomethyl)indole" RELATED [NIST Chemistry WebBook:] synonym: "1H-indol-3-ylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-indolylacetonitrile" RELATED [ChemIDplus:] synonym: "Indol-3-ylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "(Indole-3-yl)acetonitrile" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetonitrile" EXACT [KEGG COMPOUND:] synonym: "3-Indoleacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C10H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1267679 "ChEMBL COMPOUND" xref: ChemIDplus:771-51-7 "CAS Registry Number" xref: Beilstein:125488 "Beilstein Registry Number" xref: KEGG COMPOUND:771-51-7 "CAS Registry Number" xref: KEGG COMPOUND:C02938 "KEGG COMPOUND" xref: NIST Chemistry WebBook:771-51-7 "CAS Registry Number" relationship: has_role CHEBI:22676 relationship: has_role CHEBI:37848 relationship: has_functional_parent CHEBI:38472 is_a: CHEBI:24828 [Term] id: CHEBI:17346 name: 4-chlorophenylacetonitrile alt_id: CHEBI:20344 alt_id: CHEBI:11977 alt_id: CHEBI:1810 def: "An organochlorine compound that has formula C8H6ClN." [] synonym: "p-chlorobenzyl cyanide" RELATED [NIST Chemistry WebBook:] synonym: "(4-chlorophenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenyl)acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "4-Chlorobenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "4-Chlorophenylacetonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H6ClN" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYMIRMKXZAHRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:140-53-4 "CAS Registry Number" xref: ChemIDplus:140-53-4 "CAS Registry Number" xref: Gmelin:1125640 "Gmelin Registry Number" xref: ChemIDplus:971171 "Beilstein Registry Number" xref: KEGG COMPOUND:140-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C03679 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:33187 name: oxomalononitrile def: "An alpha-ketonitrile that has formula C3N2O." [] synonym: "oxopropanedinitrile" RELATED [NIST Chemistry WebBook:] synonym: "NC-CO-CN" RELATED [IUPAC:] synonym: "oxomalononitrile" EXACT [IUPAC:] synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "mesoxalonitrile" RELATED [ChemIDplus:] synonym: "C3N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3N2O/c4-1-3(6)2-5" RELATED InChI [ChEBI:] synonym: "InChIKey=JSGHQDAEHDRLOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217598 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1115-12-4 "CAS Registry Number" xref: Beilstein:1699394 "Beilstein Registry Number" xref: ChemIDplus:1115-12-4 "CAS Registry Number" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:33186 is_a: CHEBI:51852 [Term] id: CHEBI:33189 name: hydrazonomalononitrile def: "A hydrazone that has formula C3H2N4." [] synonym: "NC-C(=NNH2)-CN" RELATED [IUPAC:] synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2N4" RELATED FORMULA [ChEBI:] synonym: "NN=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2N4/c4-1-3(2-5)7-6/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NYVGCXQGEYONIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1903731 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:33187 is_a: CHEBI:18379 is_a: CHEBI:38532 [Term] id: CHEBI:3259 name: CCCP def: "A hydrazone that has formula C9H5ClN4." [] synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-chlorophenyl)hydrazonomalononitrile" RELATED [ChemIDplus:] synonym: "carbonylcyanide-3-chlorophenylhydrazone" RELATED [ChemIDplus:] synonym: "CCCP" EXACT [KEGG COMPOUND:] synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" RELATED [ChemIDplus:] synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" RELATED [KEGG COMPOUND:] synonym: "[(3-chlorophenyl)hydrazono]malononitrile" RELATED [ChemIDplus:] synonym: "C9H5ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(NN=C(C#N)C#N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGTJLJZQQFGTJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1842102 "Beilstein Registry Number" xref: ChemIDplus:555-60-2 "CAS Registry Number" xref: KEGG COMPOUND:555-60-2 "CAS Registry Number" xref: ChEMBL:474035 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11164 "KEGG COMPOUND" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:33189 is_a: CHEBI:38532 [Term] id: CHEBI:33186 name: malononitrile def: "A nitrile that has formula C3H2N2." [] synonym: "dicyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "dicyanmethane" RELATED [ChemIDplus:] synonym: "propanedinitrile" RELATED [NIST Chemistry WebBook:] synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonsaeuredinitril" RELATED [ChEBI:] synonym: "C3H2N2" RELATED FORMULA [ChEBI:] synonym: "N#CCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2N2/c4-2-1-3-5/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1303 "Gmelin Registry Number" xref: Beilstein:773697 "Beilstein Registry Number" xref: NIST Chemistry WebBook:109-77-3 "CAS Registry Number" xref: ChemIDplus:109-77-3 "CAS Registry Number" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:33188 name: iminomalononitrile def: "A ketimine that has formula C3HN3." [] synonym: "iminomalononitrile" EXACT [IUPAC:] synonym: "carbonimidoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "NC-C(=NH)-CN" RELATED [IUPAC:] synonym: "C3HN3" RELATED FORMULA [ChEBI:] synonym: "[H]N=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3HN3/c4-1-3(6)2-5/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKUHPXMDZYYZBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2425166 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:33186 is_a: CHEBI:33272 [Term] id: CHEBI:18043 name: ricinine alt_id: CHEBI:26574 alt_id: CHEBI:8853 alt_id: CHEBI:15052 def: "A pyridone that has formula C8H8N2O2." [] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile" RELATED [ChEBI:] synonym: "Ricinine" EXACT [KEGG COMPOUND:] synonym: "C8H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccn(C)c(=O)c1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PETSAYFQSGAEQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:853841 "ChEMBL COMPOUND" xref: KEGG COMPOUND:524-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C01526 "KEGG COMPOUND" is_a: CHEBI:26416 is_a: CHEBI:38183 is_a: CHEBI:18379 [Term] id: CHEBI:3723 name: citalopram def: "A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a 4-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group." [] synonym: "Cipram" RELATED BRAND_NAME [ChemIDplus:] synonym: "citalopramum" RELATED INN [ChemIDplus:] synonym: "Lu 10-171" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" RELATED [ChemIDplus:] synonym: "Nitalapram" RELATED [ChemIDplus:] synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" RELATED [ChemIDplus:] synonym: "citalopram" RELATED INN [ChemIDplus:] synonym: "Citalopram" EXACT [KEGG COMPOUND:] synonym: "C20H21FN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1397373 "Beilstein Registry Number" xref: Patent:EP0171943 "Patent" xref: Patent:US4136193 "Patent" xref: KEGG COMPOUND:C07572 "KEGG COMPOUND" xref: Patent:EP1506963 "Patent" xref: Patent:DE2657013 "Patent" xref: KEGG COMPOUND:59729-33-8 "CAS Registry Number" xref: ChemIDplus:59729-33-8 "CAS Registry Number" xref: DrugBank:DB00215 "DrugBank" xref: Wikipedia:Citalopram "Wikipedia" xref: ChEMBL:114367 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:59729-33-8 "CAS Registry Number" relationship: has_role CHEBI:35469 is_a: CHEBI:38831 is_a: CHEBI:18379 is_a: CHEBI:37143 [Term] id: CHEBI:36791 name: (S)-citalopram def: "A citalopram that has S-configuration at the chiral centre. It is the active enantiomer of citalopram." [] synonym: "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "S(+)-citalopram" RELATED [ChemIDplus:] synonym: "escitalopram" RELATED [ChemIDplus:] synonym: "S-(+)-citalopram" RELATED [ChEBI:] synonym: "(S)-citalopram" EXACT [ChemIDplus:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Escitalopram "Wikipedia" xref: ChEMBL:521007 "ChEMBL COMPOUND" xref: Beilstein:9001444 "Beilstein Registry Number" xref: ChemIDplus:128196-01-0 "CAS Registry Number" is_a: CHEBI:3723 relationship: is_enantiomer_of CHEBI:36792 relationship: has_role CHEBI:35469 [Term] id: CHEBI:36792 name: (R)-citalopram def: "A citalopram that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram." [] synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" RELATED [ChEBI:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9001443 "Reaxys Registry Number" xref: ChEMBL:521006 "ChEMBL COMPOUND" xref: Beilstein:9001443 "Beilstein Registry Number" is_a: CHEBI:3723 relationship: is_enantiomer_of CHEBI:36791 [Term] id: CHEBI:39112 name: bosutinib def: "A N-methylpiperazine that has formula C26H29Cl2N5O3." [] synonym: "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "SKI-606" RELATED [ChemIDplus:] synonym: "Bosutinib" EXACT [ChemIDplus:] synonym: "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile" RELATED [ChemIDplus:] synonym: "SKI 606" RELATED [ChemIDplus:] synonym: "C26H29Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:162111 "ChEMBL COMPOUND" xref: Beilstein:9100307 "Beilstein Registry Number" xref: NIST Chemistry WebBook:380843-75-4 "CAS Registry Number" is_a: CHEBI:26513 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:37699 is_a: CHEBI:18379 is_a: CHEBI:46845 is_a: CHEBI:46920 [Term] id: CHEBI:3982 name: cyanopyrazine def: "A pyrazine that has formula C5H3N3." [] synonym: "Pyrazinenitrile" RELATED [ChemIDplus:] synonym: "pyrazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrazinonitrile" RELATED [ChemIDplus:] synonym: "Cyanopyrazine" EXACT [KEGG COMPOUND:] synonym: "2-Pyrazinecarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Pyrazinecarbonitrile" RELATED [ChemIDplus:] synonym: "2-Cyanopyrazine" RELATED [KEGG COMPOUND:] synonym: "C5H3N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H3N3" RELATED FORMULA [ChEBI:] synonym: "N#Cc1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMSVVUSIPKHUMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02018 "KEGG COMPOUND" xref: KEGG COMPOUND:19847-12-2 "CAS Registry Number" xref: Beilstein:110008 "Beilstein Registry Number" xref: NIST Chemistry WebBook:19847-12-2 "CAS Registry Number" xref: ChemIDplus:19847-12-2 "CAS Registry Number" is_a: CHEBI:38314 is_a: CHEBI:18379 [Term] id: CHEBI:46797 name: pyrrolidinecarbonitrile synonym: "pyrrolidinecarbonitriles" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:18379 [Term] id: CHEBI:43341 name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:18379 is_a: CHEBI:20706 [Term] id: CHEBI:43424 name: 9-cyclopentyl-6-\{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}-9H-purine-2-carbonitrile def: "An aminopurine that has formula C25H32N8O." [] synonym: "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" RELATED [PDBeChem:] synonym: "NVP-ABJ688" RELATED [PDB:] synonym: "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" RELATED [ChEBI:] synonym: "C25H32N8O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWGLHPDSAYQVRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:416824 "ChEMBL COMPOUND" xref: PDBeChem:IHJ "PDBeChem" is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:22527 is_a: CHEBI:18379 [Term] id: CHEBI:41576 name: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin def: "A morpholine that has formula C32H34N2O12." [] synonym: "3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin" RELATED [ChemIDplus:] synonym: "Cyanomorpholinoadriamycin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:] synonym: "C32H34N2O12" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIMDLWDNDGKDTJ-QLKYHASDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88254-07-3 "CAS Registry Number" xref: Beilstein:6050053 "Beilstein Registry Number" xref: PDBeChem:CMD "PDBeChem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 is_a: CHEBI:18379 relationship: has_role CHEBI:35610 [Term] id: CHEBI:40255 name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile is_a: CHEBI:18379 is_a: CHEBI:38830 [Term] id: CHEBI:48394 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:38338 is_a: CHEBI:18379 is_a: CHEBI:37141 [Term] id: CHEBI:47556 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:48394 [Term] id: CHEBI:47557 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:48394 [Term] id: CHEBI:47060 name: 4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile is_a: CHEBI:18379 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:45075 name: 7-cyano-7-deazaguanine alt_id: CHEBI:677358 def: "A pyrrolopyrimidine that has formula C7H5N5O." [] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Cyano-7-carbaguanine" RELATED [KEGG COMPOUND:] synonym: "7-Cyano-7-deazaguanine" EXACT [KEGG COMPOUND:] synonym: "2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE" RELATED [PDBeChem:] synonym: "7-CN-7-deazaG" RELATED [ChEBI:] synonym: "7-cyano-7-deazaguanine" EXACT [UniProt:] synonym: "C7H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FMKSMYDYKXQYRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PQ0 "PDBeChem" xref: Beilstein:5022878 "Beilstein Registry Number" xref: KEGG COMPOUND:C15996 "KEGG COMPOUND" is_a: CHEBI:38670 is_a: CHEBI:18379 [Term] id: CHEBI:47148 name: 4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile is_a: CHEBI:37141 is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:46180 name: 4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl\}amino)benzonitrile is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:40909 name: azoxystrobin def: "An aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture." [] synonym: "methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate" RELATED [ChEBI:] synonym: "(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester" RELATED [ChEBI:] synonym: "methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17N3O5" RELATED FORMULA [ChEBI:] synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21153804 "PubMed citation" xref: Patent:US5395837 "Patent" xref: Beilstein:8350244 "Beilstein Registry Number" xref: ChEMBL:488388 "ChEMBL COMPOUND" xref: PDBeChem:AZO "PDBeChem" xref: CiteXplore:22092932 "PubMed citation" xref: CiteXplore:21777591 "PubMed citation" xref: Wikipedia:Azoxystrobin "Wikipedia" xref: ChemIDplus:131860-33-8 "CAS Registry Number" xref: CiteXplore:22278367 "PubMed citation" xref: CiteXplore:21671616 "PubMed citation" xref: CiteXplore:21884765 "PubMed citation" xref: Patent:EP382375 "Patent" xref: CiteXplore:22224459 "PubMed citation" xref: CiteXplore:20818521 "PubMed citation" is_a: CHEBI:18379 is_a: CHEBI:48535 is_a: CHEBI:51702 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33286 [Term] id: CHEBI:47634 name: [(2-chloro-5-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino]acetonitrile is_a: CHEBI:36683 is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:40008 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)-1H-indazole-6-carbonitrile is_a: CHEBI:38769 is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:18379 [Term] id: CHEBI:45943 name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is_a: CHEBI:18379 is_a: CHEBI:48652 [Term] id: CHEBI:48970 name: montelukast nitrile def: "A nitrile that has formula C35H35ClN2OS." [] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrile" RELATED [Patent:] synonym: "C35H35ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFNFSZSLPYLMBG-LDXVMNHOSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1886997 "Patent" relationship: has_functional_parent CHEBI:50730 is_a: CHEBI:18379 [Term] id: CHEBI:32444 name: (methylsulfonyl)acetonitrile def: "A nitrile that has formula C3H5NO2S." [] synonym: "(methylsulfonyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "methanesulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "mesylacetonitrile" RELATED [ChemIDplus:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTRKCAZUSJCQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2274-42-2 "CAS Registry Number" xref: ChemIDplus:2274-42-2 "CAS Registry Number" xref: Beilstein:969929 "Beilstein Registry Number" is_a: CHEBI:18379 [Term] id: CHEBI:50693 name: milrinone alt_id: CHEBI:6938 alt_id: CHEBI:44019 def: "A bipyridine that has formula C12H9N3O." [] synonym: "milrinone" RELATED INN [ChemIDplus:] synonym: "2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "milrinonum" RELATED INN [ChemIDplus:] synonym: "Milrinone" EXACT [KEGG COMPOUND:] synonym: "1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile" RELATED [ChemIDplus:] synonym: "milrinona" RELATED INN [ChemIDplus:] synonym: "C12H9N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Milrinone "Wikipedia" xref: ChEMBL:480567 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07224 "KEGG COMPOUND" xref: ChemIDplus:78415-72-2 "CAS Registry Number" xref: Patent:US4313951 "Patent" xref: Patent:US4413127 "Patent" xref: KEGG DRUG:D00417 "KEGG DRUG" xref: Patent:BE886336 "Patent" xref: Beilstein:3546821 "Beilstein Registry Number" xref: DrugBank:DB00235 "DrugBank" is_a: CHEBI:18379 is_a: CHEBI:50511 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38147 [Term] id: CHEBI:30064 name: dioxidanedicarbonitrile def: "An organic peroxide that has formula C2N2O2." [] synonym: "dioxidanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(cyanido--C)oxygen](O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "NCOOCN" RELATED [IUPAC:] synonym: "C2N2O2" RELATED FORMULA [ChEBI:] synonym: "N#COOC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2O2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FJFJIUDBNGPBAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:18379 is_a: CHEBI:25702 [Term] id: CHEBI:50567 name: levosimendan def: "A hydrazone that has formula C14H12N6O." [] synonym: "Simdax" RELATED BRAND_NAME [DrugBank:] synonym: "levosimendan" RELATED INN [ChEBI:] synonym: "({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile" EXACT IUPAC_NAME [IUPAC:] synonym: "levosimendanum" RELATED INN [ChEBI:] synonym: "levosimendan" RELATED INN [ChEBI:] synonym: "C14H12N6O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00922 "DrugBank" xref: ChemIDplus:141505-33-1 "CAS Registry Number" xref: Patent:US5569657 "Patent" xref: Patent:GB2251615 "Patent" xref: KEGG DRUG:D04720 "KEGG DRUG" xref: Beilstein:6959885 "Beilstein Registry Number" relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50568 is_a: CHEBI:38532 is_a: CHEBI:26414 relationship: has_role CHEBI:38147 is_a: CHEBI:18379 [Term] id: CHEBI:6413 name: letrozole def: "A triazole that has formula C17H11N5." [] synonym: "Femara" RELATED BRAND_NAME [DrugBank:] synonym: "Letrozol" RELATED [DrugBank:] synonym: "letrozole" RELATED INN [DrugBank:] synonym: "Letrozole" EXACT [KEGG COMPOUND:] synonym: "4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6813913 "Beilstein Registry Number" xref: Patent:US4978672 "Patent" xref: ChEMBL:474548 "ChEMBL COMPOUND" xref: DrugBank:DB01006 "DrugBank" xref: Patent:EP236940 "Patent" xref: KEGG DRUG:D00964 "KEGG DRUG" xref: KEGG COMPOUND:C08163 "KEGG COMPOUND" xref: ChemIDplus:112809-51-5 "CAS Registry Number" xref: KEGG COMPOUND:112809-51-5 "CAS Registry Number" xref: Wikipedia:Letrozole "Wikipedia" is_a: CHEBI:35727 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50790 is_a: CHEBI:18379 [Term] id: CHEBI:51298 name: acene nitrile def: "Acenes containing nitrile groups." [] synonym: "cyanoacenes" RELATED [ChEBI:] synonym: "acene nitriles" RELATED [ChEBI:] is_a: CHEBI:51269 is_a: CHEBI:18379 [Term] id: CHEBI:51297 name: acene dinitrile def: "Acenes containing two nitrile groups." [] synonym: "acene-dinitriles" RELATED [ChEBI:] synonym: "acene dinitrile" EXACT [ChEBI:] synonym: "acene dinitriles" RELATED [ChEBI:] synonym: "dicyanoacenes" RELATED [ChEBI:] is_a: CHEBI:51298 is_a: CHEBI:51308 [Term] id: CHEBI:51299 name: acene-2,3-dinitrile def: "Acenes containing two nitrile groups at the 2 and 3 positions." [] synonym: "2,3-acene-dinitriles" RELATED [ChEBI:] synonym: "acene-2,3-dinitriles" RELATED [ChEBI:] synonym: "2,3-dicyanoacenes" RELATED [ChEBI:] synonym: "acene-2,3-dinitrile" EXACT [ChEBI:] synonym: "acene-2,3-dicarbonitrile" RELATED [ChEBI:] is_a: CHEBI:51297 [Term] id: CHEBI:51300 name: anthracene-2,3-dinitrile def: "An acene-2,3-dinitrile that has formula C16H8N2." [] synonym: "anthracene-2,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] synonym: "N#Cc1cc2cc3ccccc3cc2cc1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H8N2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDOLIEFMOFUAHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7874660 "Beilstein Registry Number" is_a: CHEBI:51299 is_a: CHEBI:51303 [Term] id: CHEBI:51301 name: acene-9,10-dinitrile synonym: "acene-9,10-dinitriles" RELATED [ChEBI:] synonym: "acene-9,10-dicarbonitrile" RELATED [ChEBI:] synonym: "9,10-dicyanoacenes" RELATED [ChEBI:] is_a: CHEBI:51297 [Term] id: CHEBI:51302 name: anthracene-9,10-dinitrile def: "An acene-9,10-dinitrile that has formula C16H8N2." [] synonym: "anthracene-9,10-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dicyanoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "9,10-Dicyanoanthracen" RELATED [NIST Chemistry WebBook:] synonym: "9,10-anthracenedicarbonitrile" RELATED [ChemIDplus:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] synonym: "N#Cc1c2ccccc2c(C#N)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIOPPFDHKHWJIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1217-45-4 "CAS Registry Number" xref: Gmelin:1224537 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1217-45-4 "CAS Registry Number" xref: Beilstein:1646384 "Beilstein Registry Number" is_a: CHEBI:51301 is_a: CHEBI:51303 [Term] id: CHEBI:51303 name: anthracenedinitrile synonym: "anthracenedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51297 [Term] id: CHEBI:51308 name: dinitrile def: "A dinitrile is a compound containing two nitrile groups." [] synonym: "dinitrile" EXACT [ChEBI:] synonym: "dinitriles" RELATED [ChEBI:] is_a: CHEBI:18379 [Term] id: CHEBI:52011 name: 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran def: "A dinitrile that has formula C19H17N3O." [] synonym: "4-(Dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran" EXACT [ChemIDplus:] synonym: "(2-(2-(4-(Dimethylamino)phenyl)ethenyl)-6-methyl-4H-pyran-4-ylidene)propanedinitrile" RELATED [ChemIDplus:] synonym: "DCM dye" RELATED [ChEBI:] synonym: "(2-{2-[4-(dimethylamino)phenyl]ethenyl}-6-methyl-4H-pyran-4-ylidene)malononitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-(p-(Dimethylamino)styryl)-6-methyl-4H-pyran-4-ylidene)malononitrile" RELATED [ChemIDplus:] synonym: "C19H17N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YLYPIBBGWLKELC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3594295 "Beilstein Registry Number" xref: ChemIDplus:51325-91-8 "CAS Registry Number" is_a: CHEBI:51308 relationship: has_role CHEBI:51217 [Term] id: CHEBI:63589 name: etravirine def: "An aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities" [] synonym: "etravirine" RELATED INN [KEGG DRUG:] synonym: "4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15BrN6O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21881478 "PubMed citation" xref: CiteXplore:22190606 "PubMed citation" xref: CiteXplore:21637112 "PubMed citation" xref: CiteXplore:21557669 "PubMed citation" xref: Wikipedia:Etravirine "Wikipedia" xref: CiteXplore:21600016 "PubMed citation" xref: CiteXplore:21173188 "PubMed citation" xref: KEGG DRUG:D04112 "KEGG DRUG" xref: CiteXplore:21114458 "PubMed citation" xref: ChEMBL:213138 "ChEMBL COMPOUND" xref: Reaxys:8945855 "Reaxys Registry Number" xref: CiteXplore:22089378 "PubMed citation" xref: ChemIDplus:269055-15-4 "CAS Registry Number" xref: CiteXplore:21383098 "PubMed citation" xref: KEGG DRUG:269055-15-4 "CAS Registry Number" xref: CiteXplore:21142266 "PubMed citation" xref: CiteXplore:22011983 "PubMed citation" xref: CiteXplore:21189339 "PubMed citation" xref: CiteXplore:21464253 "PubMed citation" is_a: CHEBI:51308 is_a: CHEBI:37141 is_a: CHEBI:38338 is_a: CHEBI:35618 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:22587 [Term] id: CHEBI:64343 name: trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile def: "A dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry." [] synonym: "(2E)-2-[3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]malononitrile" RELATED [ChEBI:] synonym: "trans-2-[3-(4-t-butylphenyl)-2-methyl-2-propenylidene]malononitrile" RELATED [ChEBI:] synonym: "DCTB" RELATED [SUBMITTER:] synonym: "[(2E)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18N2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=OIASAVWSBWJWBR-UKTHLTGXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8913051 "Reaxys Registry Number" is_a: CHEBI:51308 relationship: has_role CHEBI:64345 [Term] id: CHEBI:31981 name: periciazine def: "A hydroxypiperidine that has formula C21H23N3OS." [] synonym: "periciazine" RELATED INN [WHO MedNet:] synonym: "Propericiazine" RELATED [ChemIDplus:] synonym: "10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile" RELATED [ChemIDplus:] synonym: "2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "periciazinum" RELATED INN [WHO MedNet:] synonym: "10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperocyanomazine" RELATED [ChemIDplus:] synonym: "2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "periciazine" RELATED INN [WHO MedNet:] synonym: "Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:] synonym: "periciazina" RELATED INN [WHO MedNet:] synonym: "C21H23N3OS" RELATED FORMULA [KEGG DRUG:] synonym: "OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LUALIOATIOESLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:576739 "Beilstein Registry Number" xref: ChemIDplus:2622-26-6 "CAS Registry Number" xref: Patent:FR1212031 "Patent" xref: KEGG DRUG:D01485 "KEGG DRUG" xref: ChEMBL:518410 "ChEMBL COMPOUND" is_a: CHEBI:18379 is_a: CHEBI:38093 is_a: CHEBI:48590 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37887 [Term] id: CHEBI:51851 name: ketonitrile def: "A compound containing both ketone and nitrile functionalities." [] synonym: "ketonitriles" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:18379 [Term] id: CHEBI:51852 name: alpha-ketonitrile def: "A ketonitrile where the ketone and nitrile functionalities are on adjacent atoms." [] synonym: "alpha-ketonitriles" RELATED [ChEBI:] is_a: CHEBI:51851 [Term] id: CHEBI:51853 name: benzoyl cyanide def: "An alpha-ketonitrile that has formula C8H5NO." [] synonym: "alpha-Oxobenzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Phenylglyoxylonitrile" RELATED [ChemIDplus:] synonym: "oxo(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxo(phenyl)acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxo-alpha-tolunitrile" RELATED [NIST Chemistry WebBook:] synonym: "Benzoyl nitrile" RELATED [ChemIDplus:] synonym: "C8H5NO" RELATED FORMULA [ChemIDplus:] synonym: "O=C(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQBHOAJJGIPRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1072101 "Beilstein Registry Number" xref: ChemIDplus:613-90-1 "CAS Registry Number" xref: NIST Chemistry WebBook:613-90-1 "CAS Registry Number" is_a: CHEBI:51852 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:51854 name: beta-ketonitrile synonym: "beta-ketonitriles" RELATED [ChEBI:] is_a: CHEBI:51851 [Term] id: CHEBI:51855 name: benzoylacetonitrile def: "A beta-ketonitrile that has formula C9H7NO." [] synonym: "beta-oxobenzenepropanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "3-phenyl-3-ketopropionitrile" RELATED [ChemIDplus:] synonym: "alpha-cyanoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "omega-cyanoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "2-cyanoacetophenone" RELATED [ChemIDplus:] synonym: "3-oxo-3-phenylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-oxohydrocinnamonitrile" RELATED [NIST Chemistry WebBook:] synonym: "cyanomethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "phenacyl cyanide" RELATED [ChemIDplus:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "O=C(CC#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJRCIQAMTAINCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:386745 "Beilstein Registry Number" xref: ChemIDplus:614-16-4 "CAS Registry Number" xref: NIST Chemistry WebBook:614-16-4 "CAS Registry Number" is_a: CHEBI:51854 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:51858 name: 2-(4-fluorophenyl)-3-oxobutyronitrile def: "A beta-ketonitrile that has formula C10H8FNO." [] synonym: "2-(4-fluorophenyl)acetoacetonitrile" RELATED [ChEBI:] synonym: "2-(4-fluorophenyl)-3-oxobutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8FNO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C(C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BASLPLDKFVWJLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:744678 "Beilstein Registry Number" xref: ChemIDplus:447-03-0 "CAS Registry Number" is_a: CHEBI:51854 relationship: has_functional_parent CHEBI:51937 [Term] id: CHEBI:51937 name: butyronitrile def: "A nitrile that has formula C4H7N." [] synonym: "Butyric acid nitrile" RELATED [ChemIDplus:] synonym: "Propyl cyanide" RELATED [ChEBI:] synonym: "1-Cyanopropane" RELATED [ChemIDplus:] synonym: "butanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Propyl cyanide" RELATED [ChEBI:] synonym: "C4H7N" RELATED FORMULA [ChemIDplus:] synonym: "CCCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:109-74-0 "CAS Registry Number" xref: Beilstein:1361452 "Beilstein Registry Number" is_a: CHEBI:18379 [Term] id: CHEBI:52445 name: tetracyanoquinodimethane def: "An alicyclic compound that has formula C12H4N4." [] synonym: "TCNQ" RELATED [SUBMITTER:] synonym: "7,7,8,8-Tetracyanoquinodimethane" RELATED [ChemIDplus:] synonym: "2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Cyclohexadiene-delta(sup1alpha:4alpha)dimalononitrile" RELATED [ChemIDplus:] synonym: "7,7,8,8-Tetracyano-1,4-quinodimethan" RELATED [ChemIDplus:] synonym: "7,7,8,8-Tetracyano-p-quinodimethane" RELATED [ChemIDplus:] synonym: "Tetracyano-p-quinodimethane" RELATED [ChemIDplus:] synonym: "7,7',8,8'-Tetracyanoquinodimethane" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Cyclohexadiene-1,4-diylidenedimalononitrile" RELATED [ChemIDplus:] synonym: "2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4N4" RELATED FORMULA [ChEBI:] synonym: "N#CC(C#N)=c1ccc(cc1)=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCVSPMFGIFTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1518-16-7 "CAS Registry Number" xref: Beilstein:611604 "Beilstein Registry Number" xref: ChemIDplus:1518-16-7 "CAS Registry Number" is_a: CHEBI:33654 is_a: CHEBI:18379 [Term] id: CHEBI:10102 name: zaleplon def: "A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position." [] synonym: "3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide" RELATED [ChemIDplus:] synonym: "zaleplon" RELATED INN [KEGG DRUG:] synonym: "N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00530 "KEGG DRUG" xref: KEGG DRUG:151319-34-5 "CAS Registry Number" xref: KEGG COMPOUND:C07484 "KEGG COMPOUND" xref: Beilstein:8153844 "Beilstein Registry Number" xref: NIST Chemistry WebBook:151319-34-5 "CAS Registry Number" xref: ChemIDplus:151319-34-5 "CAS Registry Number" xref: ChEMBL:521332 "ChEMBL COMPOUND" xref: Wikipedia:Zaleplon "Wikipedia" xref: DrugBank:DB00962 "DrugBank" xref: KEGG COMPOUND:151319-34-5 "CAS Registry Number" xref: DrugBank:151319-34-5 "CAS Registry Number" xref: Patent:US4626538 "Patent" is_a: CHEBI:38669 is_a: CHEBI:18379 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35474 [Term] id: CHEBI:2704 name: anastrozole def: "A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position." [] synonym: "alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile" RELATED [ChemIDplus:] synonym: "Anastrozol" RELATED [DrugBank:] synonym: "anastrozole" RELATED INN [KEGG DRUG:] synonym: "2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:120511-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C08159 "KEGG COMPOUND" xref: KEGG DRUG:D00960 "KEGG DRUG" xref: ChemIDplus:120511-73-1 "CAS Registry Number" xref: KEGG COMPOUND:120511-73-1 "CAS Registry Number" xref: ChEMBL:437366 "ChEMBL COMPOUND" xref: DrugBank:DB01217 "DrugBank" xref: Beilstein:8005958 "Beilstein Registry Number" xref: Patent:EP296749 "Patent" xref: Patent:US4935437 "Patent" xref: Wikipedia:Anastrozole "Wikipedia" xref: DrugBank:120511-73-1 "CAS Registry Number" is_a: CHEBI:35727 is_a: CHEBI:18379 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50790 [Term] id: CHEBI:61397 name: neratinib def: "A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an ethoxy group at the 7-position." [] synonym: "HKI 272" RELATED [ChemIDplus:] synonym: "N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:] synonym: "(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "HKI-272" RELATED [ChemIDplus:] synonym: "neratinib" RELATED INN [KEGG DRUG:] synonym: "C30H31ClN6O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC\\C=C\\CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHPZUKZSNBOSQ-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15715478 "PubMed citation" xref: Reaxys:9971763 "Reaxys Registry Number" xref: KEGG DRUG:D08950 "KEGG DRUG" xref: ChemIDplus:698387-09-6 "CAS Registry Number" is_a: CHEBI:26513 relationship: has_role CHEBI:38637 is_a: CHEBI:18379 relationship: has_role CHEBI:35610 [Term] id: CHEBI:61669 name: 2-methylbutyronitrile def: "A nitrile formed formally by substitution of a cyano group at C-2 of butane." [] synonym: "2-methylbutyronitrile" EXACT [UniProt:] synonym: "2-Methylbutanone cyanohydrin" RELATED [ChemIDplus:] synonym: "s-butyl cyanide" RELATED [ChEBI:] synonym: "alpha-Methylbutyronitrile" RELATED [ChemIDplus:] synonym: "2-Cyanobutane" RELATED [ChemIDplus:] synonym: "sec-butyl cyanide" RELATED [ChEBI:] synonym: "2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1719847 "Reaxys Registry Number" xref: ChemIDplus:18936-17-9 "CAS Registry Number" xref: SUBMITTER:21045121 "PubMed citation" is_a: CHEBI:18379 [Term] id: CHEBI:16267 name: (R)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:9418 alt_id: CHEBI:26862 alt_id: CHEBI:15207 def: "A beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring." [] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-p-hydroxymandelonitrile-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Taxiphyllin" RELATED [KEGG COMPOUND:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLTYOJHPBMILU-GMDXDWKASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:92612 "Reaxys Registry Number" xref: Patent:CN101112355 "Patent" xref: CiteXplore:7458352 "PubMed citation" xref: Beilstein:92612 "Beilstein Registry Number" xref: CiteXplore:16989538 "PubMed citation" xref: CiteXplore:12711800 "PubMed citation" xref: CiteXplore:1194256 "PubMed citation" xref: ChEMBL:543531 "ChEMBL COMPOUND" xref: CiteXplore:7012151 "PubMed citation" xref: CiteXplore:10380623 "PubMed citation" xref: CiteXplore:17340339 "PubMed citation" xref: Patent:CN101112354 "Patent" xref: KEGG COMPOUND:C01855 "KEGG COMPOUND" xref: KEGG COMPOUND:21401-21-8 "CAS Registry Number" xref: ChemIDplus:21401-21-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17396 is_a: CHEBI:22798 is_a: CHEBI:18379 [Term] id: CHEBI:27826 name: (S)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:4475 alt_id: CHEBI:18760 alt_id: CHEBI:407 alt_id: CHEBI:11051 def: "A beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring." [] synonym: "(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "dhurrin" RELATED [UniProt:] synonym: "(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" RELATED [ChemIDplus:] synonym: "(S)-4-Hydroxymandelonitrile beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Dhurrin" RELATED [KEGG COMPOUND:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLTYOJHPBMILU-YOVYLDAJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21541942 "PubMed citation" xref: CiteXplore:16666964 "PubMed citation" xref: Beilstein:92611 "Beilstein Registry Number" xref: CiteXplore:237909 "PubMed citation" xref: CiteXplore:17126881 "PubMed citation" xref: CiteXplore:16667820 "PubMed citation" xref: CiteXplore:21707058 "PubMed citation" xref: CiteXplore:16660850 "PubMed citation" xref: CiteXplore:18003897 "PubMed citation" xref: CiteXplore:16663720 "PubMed citation" xref: Reaxys:92611 "Reaxys Registry Number" xref: CiteXplore:17706731 "PubMed citation" xref: CiteXplore:12114576 "PubMed citation" xref: KEGG COMPOUND:499-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C05143 "KEGG COMPOUND" xref: ChemIDplus:499-20-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:27761 is_a: CHEBI:22798 is_a: CHEBI:18379 is_a: CHEBI:23436 [Term] id: CHEBI:4388 name: deltamethrin def: "A carboxylic ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." [] synonym: "Deltamethrin" EXACT [KEGG COMPOUND:] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12706396 "PubMed citation" xref: ChEMBL:1117450 "ChEMBL COMPOUND" xref: KEGG COMPOUND:52918-63-5 "CAS Registry Number" xref: Reaxys:6746312 "Reaxys Registry Number" xref: CiteXplore:16169030 "PubMed citation" xref: CiteXplore:21324359 "PubMed citation" xref: CiteXplore:14563173 "PubMed citation" xref: CiteXplore:16310970 "PubMed citation" xref: CiteXplore:15088704 "PubMed citation" xref: CiteXplore:21771693 "PubMed citation" xref: CiteXplore:20839770 "PubMed citation" xref: KEGG COMPOUND:C10985 "KEGG COMPOUND" xref: ChemIDplus:52918-63-5 "CAS Registry Number" xref: CiteXplore:12049274 "PubMed citation" xref: Beilstein:6746312 "Beilstein Registry Number" xref: CiteXplore:17507155 "PubMed citation" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:39344 relationship: has_role CHEBI:33286 is_a: CHEBI:35618 is_a: CHEBI:33308 is_a: CHEBI:37141 is_a: CHEBI:18379 relationship: has_role CHEBI:62670 relationship: has_role CHEBI:38807 [Term] id: CHEBI:4042 name: cypermethrin def: "A carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile." [] synonym: "Cypermethrin" EXACT [KEGG COMPOUND:] synonym: "alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52315-07-8 "CAS Registry Number" xref: KEGG COMPOUND:52315-07-8 "CAS Registry Number" xref: CiteXplore:20508922 "PubMed citation" xref: KEGG COMPOUND:C10984 "KEGG COMPOUND" xref: CiteXplore:18922205 "PubMed citation" xref: CiteXplore:17420035 "PubMed citation" xref: ChEMBL:430545 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:39308 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_role CHEBI:33286 is_a: CHEBI:33308 is_a: CHEBI:36683 is_a: CHEBI:51454 is_a: CHEBI:18379 relationship: has_role CHEBI:33904 is_a: CHEBI:35618 [Term] id: CHEBI:39331 name: alpha-cypermethrin def: "Racemate comprising CHEBI:39335 and CHEBI:39336." [] synonym: "alpha-Cypermethrin" EXACT [ChemIDplus:] synonym: "Alphacypermethrin" RELATED [ChemIDplus:] synonym: "(+-)-Alphamethrin" RELATED [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:67375-30-8 "CAS Registry Number" is_a: CHEBI:4042 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_part CHEBI:39335 relationship: has_part CHEBI:39336 relationship: has_role CHEBI:33286 is_a: CHEBI:60911 [Term] id: CHEBI:39332 name: beta-cypermethrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39335 and CHEBI:39336 in ratio approximately 2:3 with the enantiomeric pair CHEBI:39337 and CHEBI:39338." [] synonym: "beta-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:65731-84-2 "CAS Registry Number" is_a: CHEBI:4042 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39335 relationship: has_part CHEBI:39336 relationship: has_part CHEBI:39337 relationship: has_part CHEBI:39338 is_a: CHEBI:60915 [Term] id: CHEBI:39333 name: theta-cypermethrin def: "1:1 mixture of the two enantiomers CHEBI:39337 and CHEBI:39338." [] synonym: "theta-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71697-59-1 "CAS Registry Number" is_a: CHEBI:4042 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39337 relationship: has_part CHEBI:39338 is_a: CHEBI:60911 [Term] id: CHEBI:39334 name: zeta-cypermethrin def: "Mixture of the stereoisomers CHEBI:39336, CHEBI:39338, CHEBI:39339 and CHEBI:39340, where the ratio of the CHEBI:39336-CHEBI:39338 isomeric pair to the CHEBI:39338-CHEBI:39340 isomeric pair lies in the range 45:55 to 55:45 respectively." [] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4042 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39336 relationship: has_part CHEBI:39338 relationship: has_part CHEBI:39339 relationship: has_part CHEBI:39340 is_a: CHEBI:60915 [Term] id: CHEBI:4035 name: cyhalothrin def: "A carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." [] synonym: "Cyhalothrin" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "C23H19ClF3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-UNOMPAQXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10983 "KEGG COMPOUND" xref: Patent:DE2802962 "Patent" xref: ChemIDplus:68085-85-8 "CAS Registry Number" xref: Patent:US4183948 "Patent" xref: KEGG COMPOUND:68085-85-8 "CAS Registry Number" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_functional_parent CHEBI:39319 relationship: has_role CHEBI:33286 is_a: CHEBI:33308 is_a: CHEBI:35618 is_a: CHEBI:18379 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:39323 name: gamma-cyhalothrin def: "A cyhalothrin that has formula C23H19ClF3NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-GCMPRSNUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9809008 "Beilstein Registry Number" xref: ChEMBL:1345794 "ChEMBL COMPOUND" is_a: CHEBI:4035 relationship: has_role CHEBI:39116 [Term] id: CHEBI:39325 name: lambda-cyhalothrin def: "Reaction product comprising equal quantities of CHEBI:39323 and CHEBI:39327." [] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] xref: Beilstein:8397728 "Beilstein Registry Number" is_a: CHEBI:4035 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39323 relationship: has_part CHEBI:39327 [Term] id: CHEBI:4034 name: cyfluthrin def: "A carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile." [] synonym: "Cyfluthrin" EXACT [KEGG COMPOUND:] synonym: "(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2788149 "Beilstein Registry Number" xref: Patent:US4287208 "Patent" xref: KEGG COMPOUND:C10982 "KEGG COMPOUND" xref: Patent:US4218469 "Patent" xref: CiteXplore:18383791 "PubMed citation" xref: CiteXplore:17912691 "PubMed citation" xref: KEGG COMPOUND:68359-37-5 "CAS Registry Number" xref: Reaxys:2788149 "Reaxys Registry Number" xref: ChemIDplus:68359-37-5 "CAS Registry Number" xref: Patent:DE2709264 "Patent" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:39308 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:18379 is_a: CHEBI:33308 is_a: CHEBI:35618 [Term] id: CHEBI:39314 name: beta-cyfluthrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39309 and CHEBI:39313 in ratio 1:2 with the enantiomeric pair CHEBI:39310 and CHEBI:39312." [] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4034 relationship: has_part CHEBI:39309 relationship: has_part CHEBI:39310 relationship: has_part CHEBI:39312 relationship: has_part CHEBI:39313 is_a: CHEBI:60915 [Term] id: CHEBI:39400 name: tralomethrin def: "A carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile." [] synonym: "EPA Pesticide Chemical Code 121501" RELATED [ChemIDplus:] synonym: "tralomethrine" RELATED [ChemIDplus:] synonym: "(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "[(1R,3S)-3-((1'RS)-1',2',2',2'-tetrabromoethyl)]-2,2-dimethylcyclopropanecarboxylic acid (S)-alpha-cyano-3-phenoxybenzyl ester" RELATED [ChEBI:] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Br4NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWSCPYYRJXKUDB-KAKFPZCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C18413 "KEGG COMPOUND" xref: KEGG COMPOUND:66841-25-6 "CAS Registry Number" xref: Patent:BE873201 "Patent" xref: ChemIDplus:66841-25-6 "CAS Registry Number" xref: Reaxys:8444068 "Reaxys Registry Number" xref: Patent:US4279835 "Patent" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:39401 is_a: CHEBI:37141 is_a: CHEBI:18379 is_a: CHEBI:51454 is_a: CHEBI:33308 is_a: CHEBI:35618 [Term] id: CHEBI:39283 name: cycloprothrin def: "A carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component." [] synonym: "(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21Cl2NO4" RELATED FORMULA [ChemIDplus:] synonym: "ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSFUGNKKPMBOMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63935-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C18409 "KEGG COMPOUND" xref: CiteXplore:18072265 "PubMed citation" xref: Beilstein:8356932 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39286 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:33286 is_a: CHEBI:36683 is_a: CHEBI:18379 is_a: CHEBI:35618 is_a: CHEBI:50351 [Term] id: CHEBI:62823 name: 2-bromo-2-(bromomethyl)pentanedinitrile def: "An organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2." [] synonym: "1,2-Dibromo-2,4-dicyanobutane" RELATED [ChemIDplus:] synonym: "2-Bromo-2-(bromomethyl)glutaronitrile" RELATED [ChemIDplus:] synonym: "Methyldibromoglutaronitrile" RELATED [ChemIDplus:] synonym: "2-bromo-2-(bromomethyl)pentanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile" RELATED [ChemIDplus:] synonym: "Bromothalonil" RELATED [ChemIDplus:] synonym: "MDGN" RELATED [ChEBI:] synonym: "2-Bromo-2-bromomethylglutaronitrile" RELATED [ChemIDplus:] synonym: "Methyldibromo glutaronitrile" RELATED [ChemIDplus:] synonym: "C6H6Br2N2" RELATED FORMULA [ChEBI:] synonym: "BrCC(Br)(CCC#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHVLDKHFGIVEIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21569742 "PubMed citation" xref: CiteXplore:19470301 "PubMed citation" xref: Patent:CN101595876 "Patent" xref: Patent:EP1188377 "Patent" xref: ChemIDplus:35691-65-7 "CAS Registry Number" xref: CiteXplore:21317857 "PubMed citation" xref: CiteXplore:21144344 "PubMed citation" xref: Reaxys:1930600 "Reaxys Registry Number" xref: CiteXplore:20233547 "PubMed citation" xref: CiteXplore:19883218 "PubMed citation" xref: CiteXplore:19426617 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:20940038 "PubMed citation" xref: Patent:CN101617668 "Patent" xref: CiteXplore:19457305 "PubMed citation" xref: CiteXplore:21332463 "PubMed citation" xref: CiteXplore:19321115 "PubMed citation" xref: Patent:CN101595879 "Patent" xref: CiteXplore:21325848 "PubMed citation" xref: Patent:CN101642109 "Patent" is_a: CHEBI:18379 is_a: CHEBI:37141 relationship: has_role CHEBI:50904 [Term] id: CHEBI:40940 name: 3-\{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino\}propanoic acid def: "An N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9." [] synonym: "3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID" RELATED [PDBeChem:] synonym: "C19H17N3O3" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=FRBAOMHMZCGBOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1LO0 "PDB" xref: CiteXplore:12093912 "PubMed citation" xref: PDBeChem:BC1 "PDBeChem" is_a: CHEBI:36420 is_a: CHEBI:18379 relationship: has_role CHEBI:59174 [Term] id: CHEBI:63949 name: 2,3-bis(4-hydroxyphenyl)propionitrile def: "A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta)." [] synonym: "2,3-bis(4-hydroxyphenyl)propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bis(p-hydroxyphenyl)propionitrile" RELATED [ChemIDplus:] synonym: "2,3-bis(4-hydroxyphenyl)-propionitrile" RELATED [ChEBI:] synonym: "C15H13NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHZHWDWADLAOIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21397017 "PubMed citation" xref: Reaxys:3337109 "Reaxys Registry Number" xref: ChemIDplus:1428-67-7 "CAS Registry Number" xref: CiteXplore:21636213 "PubMed citation" xref: CiteXplore:21268084 "PubMed citation" xref: CiteXplore:21712365 "PubMed citation" xref: ChEMBL:323042 "ChEMBL COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:18379 relationship: has_role CHEBI:63951 [Term] id: CHEBI:64126 name: 5-(methylsulfanyl)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile def: "A pyridine that consists of a pyridine ring bearing 2-thienyl, trifluoromethyl, cyano and methylthio substituents at positions 2, 3, 4 and 5 respectively." [] synonym: "4-cyano-5-(methylsulfanyl)-2-(2-thienyl)-3-(trifluoromethyl)pyridine" RELATED [ChEBI:] synonym: "5-(methylthio)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile" RELATED [ChEBI:] synonym: "4-cyano-5-(methylthio)-2-(2-thienyl)-3-(trifluoromethyl)pyridine" RELATED [ChEBI:] synonym: "5-(methylthio)-2-(2-thienyl)-3-(trifluoromethyl)isonicotinonitrile" RELATED [ChEBI:] synonym: "5-(methylsulfanyl)-2-(2-thienyl)-3-(trifluoromethyl)isonicotinonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7F3N2S2" RELATED FORMULA [ChEBI:] synonym: "CSc1cnc(-c2cccs2)c(c1C#N)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7F3N2S2/c1-18-9-6-17-11(8-3-2-4-19-8)10(7(9)5-16)12(13,14)15/h2-4,6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQRYFYZPKOWESQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:26961 is_a: CHEBI:18379 is_a: CHEBI:37143 is_a: CHEBI:35683 is_a: CHEBI:36820 [Term] id: CHEBI:64340 name: alpha-cyano-4-hydroxycinnamic acid def: "A monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides." [] synonym: "2-cyano-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChemIDplus:] synonym: "(2E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Cyano" RELATED [SUBMITTER:] synonym: "CHCA" RELATED [SUBMITTER:] synonym: "C10H7NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\C#N)=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVLVVWMAFSXCK-VMPITWQZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11217742 "PubMed citation" xref: CiteXplore:8750232 "PubMed citation" xref: ChemIDplus:28166-41-8 "CAS Registry Number" xref: CiteXplore:15694775 "PubMed citation" xref: CiteXplore:14715888 "PubMed citation" xref: CiteXplore:19435303 "PubMed citation" xref: CiteXplore:19927305 "PubMed citation" xref: CiteXplore:16401911 "PubMed citation" xref: Wikipedia:Alpha-cyano-4-hydroxycinnamic_acid "Wikipedia" xref: CiteXplore:15150841 "PubMed citation" xref: ChEMBL:222642 "ChEMBL COMPOUND" xref: Reaxys:2645333 "Reaxys Registry Number" xref: CiteXplore:15144210 "PubMed citation" is_a: CHEBI:18379 is_a: CHEBI:33853 relationship: has_role CHEBI:64345 is_a: CHEBI:24688 [Term] id: CHEBI:25150 name: prunasin def: "A cyanogenic glycoside that has formula C14H17NO6." [] synonym: "(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "prunasin" EXACT [ChemIDplus:] synonym: "mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "mandelonitrile glucoside" RELATED [ChemIDplus:] synonym: "prulaurasin" RELATED [ChemIDplus:] synonym: "D,L-mandelonitrile-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "C14H17NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-MXNNCRBYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9142960 "Beilstein Registry Number" xref: ChemIDplus:138-53-4 "CAS Registry Number" is_a: CHEBI:22798 is_a: CHEBI:23436 is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:16910 [Term] id: CHEBI:27761 name: (S)-prunasin alt_id: CHEBI:18788 alt_id: CHEBI:426 def: "A prunasin that has formula C14H17NO6." [] synonym: "(2S)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "L-prunasin" RELATED [ChemIDplus:] synonym: "(S)-Mandelonitrile beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-YOVYLDAJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91508 "Beilstein Registry Number" xref: ChemIDplus:99-19-4 "CAS Registry Number" xref: KEGG COMPOUND:C04273 "KEGG COMPOUND" is_a: CHEBI:25150 [Term] id: CHEBI:17396 name: (R)-prunasin alt_id: CHEBI:11011 alt_id: CHEBI:353 alt_id: CHEBI:18706 alt_id: CHEBI:36463 def: "A prunasin that has formula C14H17NO6." [] synonym: "prunasin" RELATED [ChemIDplus:] synonym: "D-prunasin" RELATED [ChemIDplus:] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile" RELATED [ChemIDplus:] synonym: "(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "(R)-Prunasin" EXACT [KEGG COMPOUND:] synonym: "(R)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-GMDXDWKASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91509 "Beilstein Registry Number" xref: ChEMBL:1246879 "ChEMBL COMPOUND" xref: KEGG COMPOUND:99-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00844 "KEGG COMPOUND" xref: ChemIDplus:99-18-3 "CAS Registry Number" is_a: CHEBI:25150 [Term] id: CHEBI:27613 name: amygdalin alt_id: CHEBI:2690 alt_id: CHEBI:22537 def: "A gentiobioside that has formula C20H27NO11." [] synonym: "mandelonitrile-beta-gentiobioside" RELATED [ChemIDplus:] synonym: "[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "amygdaloside" RELATED [ChemIDplus:] synonym: "Amygdalin" EXACT [KEGG COMPOUND:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCIJNAGGSZNQT-SWRVSKMJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:552612 "ChEMBL COMPOUND" xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C08325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25150 is_a: CHEBI:24215 [Term] id: CHEBI:17019 name: (R)-amygdalin alt_id: CHEBI:336 alt_id: CHEBI:10997 alt_id: CHEBI:18681 def: "An amygdalin that has formula C20H27NO11." [] synonym: "D-amygdalin" RELATED [ChemIDplus:] synonym: "D(-)-mandelonitrile-beta-D-gentiobioside" RELATED [ChemIDplus:] synonym: "(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "(R)-Amygdaloside" RELATED [KEGG COMPOUND:] synonym: "(R)-Amygdalin" EXACT [KEGG COMPOUND:] synonym: "(R)-Laenitrile" RELATED [KEGG COMPOUND:] synonym: "(-)-D-mandelonitrile beta-D-gentiobioside" RELATED [ChEBI:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCIJNAGGSZNQT-JHSLDZJXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:554509 "ChEMBL COMPOUND" xref: Beilstein:66856 "Beilstein Registry Number" xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C01982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18450 is_a: CHEBI:27613 is_a: CHEBI:23436 [Term] id: CHEBI:28217 name: acrylonitrile alt_id: CHEBI:2442 alt_id: CHEBI:22217 def: "A nitrile that has formula C3H3N." [] synonym: "cyanure de vinyle" RELATED [ChemIDplus:] synonym: "nitrile acrylique" RELATED [ChemIDplus:] synonym: "Acrylsaeurenitril" RELATED [ChEBI:] synonym: "2-propenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "Acrylnitril" RELATED [ChemIDplus:] synonym: "Propenenitrile" RELATED [KEGG COMPOUND:] synonym: "Vinyl cyanide" RELATED [KEGG COMPOUND:] synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrylonitrile" EXACT [KEGG COMPOUND:] synonym: "C3H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-13-1 "CAS Registry Number" xref: NIST Chemistry WebBook:107-13-1 "CAS Registry Number" xref: Beilstein:605310 "Beilstein Registry Number" xref: ChEMBL:181433 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01998 "KEGG COMPOUND" xref: KEGG COMPOUND:107-13-1 "CAS Registry Number" xref: UM-BBD:c0148 "UM-BBD compID" is_a: CHEBI:18379 [Term] id: CHEBI:48085 name: allylidyne group synonym: "allylidyne" RELATED [IUPAC:] synonym: "CH2=CH-C#" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28217 is_a: CHEBI:24433 [Term] id: CHEBI:27991 name: benzonitrile alt_id: CHEBI:22725 alt_id: CHEBI:3033 def: "A benzene that has formula C7H5N." [] synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "C6H5-CN" RELATED [IUPAC:] synonym: "benzenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl cyanide" RELATED [KEGG COMPOUND:] synonym: "Cyanobenzene" RELATED [KEGG COMPOUND:] synonym: "Benzonitrile" EXACT [KEGG COMPOUND:] synonym: "C7H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2653 "Gmelin Registry Number" xref: Beilstein:506893 "Beilstein Registry Number" xref: ChEMBL:116707 "ChEMBL COMPOUND" xref: ChemIDplus:100-47-0 "CAS Registry Number" xref: NIST Chemistry WebBook:100-47-0 "CAS Registry Number" xref: ChEBI:c0367 "UM-BBD compID" xref: KEGG COMPOUND:C09814 "KEGG COMPOUND" xref: KEGG COMPOUND:100-47-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:22712 is_a: CHEBI:18379 [Term] id: CHEBI:37829 name: benzonitrile oxide def: "A nitrile oxide that has formula C7H5NO." [] synonym: "benzylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "(benzylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "benzonitrile, N-oxide" RELATED [ChemIDplus:] synonym: "benzonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylnitrile oxide" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O=N#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUNPTMGXSSDZHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:873-67-6 "CAS Registry Number" xref: Beilstein:109945 "Beilstein Registry Number" xref: NIST Chemistry WebBook:873-67-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:47838 [Term] id: CHEBI:38622 name: 4-cyanophenol def: "A phenol that has formula C7H5NO." [] synonym: "p-Cyanophenol" RELATED [ChemIDplus:] synonym: "4-Hydroxybenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxybenzonitrile" RELATED [ChemIDplus:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVNOWLNNPYYEOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:767-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:767-00-0 "CAS Registry Number" xref: Beilstein:386130 "Beilstein Registry Number" xref: ChEMBL:205662 "ChEMBL COMPOUND" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:27991 relationship: has_role CHEBI:38623 [Term] id: CHEBI:38621 name: cyanophos def: "An organothiophosphate insecticide that has formula C9H10NO3PS." [] synonym: "Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "O-(4-cyanophenyl) O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "4-(Dimethoxyphosphinothioyloxy)benzonitrile" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-O-p-cyanophenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O-(4-cyanophenyl) O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-p-Cyanophenyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "Ciafos" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(4-cyanophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "C9H10NO3PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKHCCSZFPSHGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2695901 "Beilstein Registry Number" xref: ChemIDplus:2636-26-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2636-26-2 "CAS Registry Number" relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:37512 relationship: has_functional_parent CHEBI:38622 [Term] id: CHEBI:943 name: 2,6-dichlorobenzonitrile def: "An organochlorine compound that has formula C7H3Cl2N." [] synonym: "2,6-DBN" RELATED [ChemIDplus:] synonym: "Dichlobanil" RELATED [KEGG COMPOUND:] synonym: "2,6-Dichlorophenyl cyanide" RELATED [ChemIDplus:] synonym: "2,6-dichlorobenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorobenzonitrile" EXACT [KEGG COMPOUND:] synonym: "dichlobenil" RELATED [ChemIDplus:] synonym: "2,6-Dichlorobenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "C7H3Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1194-65-6 "CAS Registry Number" xref: KEGG COMPOUND:1194-65-6 "CAS Registry Number" xref: Beilstein:1909167 "Beilstein Registry Number" xref: KEGG COMPOUND:C11040 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1194-65-6 "CAS Registry Number" relationship: has_role CHEBI:24527 relationship: has_role CHEBI:33286 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:27991 [Term] id: CHEBI:39979 name: 3-(\{(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl\}methyl)benzonitrile relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:25477 is_a: CHEBI:24780 is_a: CHEBI:24628 [Term] id: CHEBI:46581 name: 2-(\{8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl\}methyl)benzonitrile is_a: CHEBI:48588 relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:25810 [Term] id: CHEBI:42665 name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile def: "A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4." [] synonym: "4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15FN4O" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLJZVZKQYSKYNV-MSOLQXFVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16427081 "PubMed citation" xref: PDB:2C1P "PDB" is_a: CHEBI:35727 relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:37143 relationship: has_role CHEBI:53000 is_a: CHEBI:35681 [Term] id: CHEBI:63872 name: 4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile def: "A triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4." [] synonym: "4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15FN4O" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLJZVZKQYSKYNV-ROUUACIJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16427081 "PubMed citation" is_a: CHEBI:37143 is_a: CHEBI:35727 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:27991 [Term] id: CHEBI:24730 name: hydroxynitrile def: "Any nitrile compound which also contains a hydroxy group." [] is_a: CHEBI:18379 [Term] id: CHEBI:17192 name: 3,5-dibromo-4-hydroxybenzonitrile alt_id: CHEBI:19898 alt_id: CHEBI:1396 alt_id: CHEBI:11706 def: "The 4-cyano derivative of 2,6-dibromophenol." [] synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dibromo-4-cyanophenol" RELATED [NIST Chemistry WebBook:] synonym: "bromoxynil" RELATED [ChemIDplus:] synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG COMPOUND:] synonym: "C7H3Br2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2364039 "Beilstein Registry Number" xref: ChEMBL:554074 "ChEMBL COMPOUND" xref: Gmelin:1473439 "Gmelin Registry Number" xref: ChemIDplus:1689-84-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1689-84-5 "CAS Registry Number" xref: ChEBI:c0480 "UM-BBD compID" xref: KEGG COMPOUND:1689-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C04178 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:19391 relationship: is_conjugate_acid_of CHEBI:58046 is_a: CHEBI:33853 is_a: CHEBI:37141 is_a: CHEBI:24730 [Term] id: CHEBI:19642 name: 2-hydroxyisobutyronitrile is_a: CHEBI:24730 [Term] id: CHEBI:16667 name: (4-hydroxyphenyl)acetonitrile alt_id: CHEBI:1875 alt_id: CHEBI:20420 alt_id: CHEBI:12015 def: "A hydroxynitrile that has formula C8H7NO." [] synonym: "4-hydroxyphenylacetic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "4-Hydroxybenzylcyanide" RELATED [ChemIDplus:] synonym: "(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxybenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14191-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14191-95-8 "CAS Registry Number" xref: ChemIDplus:1934470 "Beilstein Registry Number" xref: KEGG COMPOUND:C03766 "KEGG COMPOUND" xref: KEGG COMPOUND:14191-95-8 "CAS Registry Number" is_a: CHEBI:24730 [Term] id: CHEBI:22455 name: alpha-hydroxynitrile def: "A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group." [] synonym: "alpha-hydroxynitriles" RELATED [ChEBI:] is_a: CHEBI:24730 [Term] id: CHEBI:23437 name: cyanohydrin alt_id: CHEBI:3981 def: "An alpha-hydroxynitrile in which the alpha carbon is further substituted." [] synonym: "cyanohydrins" RELATED [ChEBI:] synonym: "Cyanohydrin" EXACT [KEGG COMPOUND:] synonym: "C2HNOR2" RELATED FORMULA [ChEBI:] synonym: "OC([*])([*])C#N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05712 "KEGG COMPOUND" is_a: CHEBI:22455 [Term] id: CHEBI:28740 name: 3,4-Dihydroxymandelonitrile alt_id: CHEBI:19886 alt_id: CHEBI:1384 is_a: CHEBI:23437 [Term] id: CHEBI:15348 name: 2-hydroxy-2-methylpropanenitrile alt_id: CHEBI:13709 alt_id: CHEBI:2399 alt_id: CHEBI:11581 alt_id: CHEBI:22184 alt_id: CHEBI:11597 alt_id: CHEBI:41622 def: "A cyanohydrin that has formula C4H7NO." [] synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG COMPOUND:] synonym: "Acetone cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "Acetone cyanhydrin" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "2-Methyllactonitrile" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "acetone-cyanohydrin" RELATED [ChEBI:] synonym: "C4H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:75-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C02659 "KEGG COMPOUND" is_a: CHEBI:23437 [Term] id: CHEBI:16441 name: linamarin alt_id: CHEBI:25043 alt_id: CHEBI:6470 alt_id: CHEBI:14512 def: "A beta-D-glucoside that has formula C10H17NO6." [] synonym: "2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyano-1-methylethyl beta-D-glucoside" RELATED [ChEBI:] synonym: "Linamarin" EXACT [KEGG COMPOUND:] synonym: "C10H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTCHMYAEJEXBT-ZEBDFXRSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01594 "KEGG COMPOUND" xref: KEGG COMPOUND:554-35-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15348 is_a: CHEBI:22798 [Term] id: CHEBI:16910 name: mandelonitrile alt_id: CHEBI:14573 alt_id: CHEBI:6680 alt_id: CHEBI:25151 def: "A cyanohydrin that has formula C8H7NO." [] synonym: "phenylglycolonitrile" RELATED [ChemIDplus:] synonym: "alpha-hydroxybenzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "mandelic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "mandelonitrile" EXACT [UniProt:] synonym: "Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:917729 "ChEMBL COMPOUND" xref: Gmelin:1684586 "Gmelin Registry Number" xref: ChemIDplus:532-28-5 "CAS Registry Number" xref: ChemIDplus:2207122 "Beilstein Registry Number" xref: KEGG COMPOUND:532-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C00561 "KEGG COMPOUND" xref: NIST Chemistry WebBook:532-28-5 "CAS Registry Number" is_a: CHEBI:23437 [Term] id: CHEBI:18115 name: 4-hydroxymandelonitrile alt_id: CHEBI:1870 alt_id: CHEBI:20411 alt_id: CHEBI:12009 def: "A cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde." [] synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetonitrile" RELATED [ChEBI:] synonym: "p-hydroxymandelonitrile" RELATED [ChEBI:] synonym: "para-hydroxymandelonitrile" RELATED [ChemIDplus:] synonym: "alpha,4-dihydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzaldehyde cyanonhydrin" RELATED [ChEBI:] synonym: "4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOOPXDSCKBLFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1367224 "Reaxys Registry Number" xref: ChemIDplus:13093-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00650 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16910 is_a: CHEBI:33853 [Term] id: CHEBI:16660 name: (S)-4-hydroxymandelonitrile alt_id: CHEBI:406 alt_id: CHEBI:11053 alt_id: CHEBI:41985 alt_id: CHEBI:18759 def: "A 4-hydroxymandelonitrile that has (S)-configuration." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOOPXDSCKBLFG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13093-65-7 "CAS Registry Number" xref: Reaxys:3589471 "Reaxys Registry Number" xref: KEGG COMPOUND:C03742 "KEGG COMPOUND" xref: PDBeChem:DHR "PDBeChem" is_a: CHEBI:18115 [Term] id: CHEBI:18450 name: (R)-mandelonitrile def: "A mandelonitrile that has formula C8H7NO." [] synonym: "(R)-(+)-mandelonitrile" RELATED [ChEBI:] synonym: "(+)-mandelonitrile" RELATED [ChEBI:] synonym: "(R)-mandelonitrile" EXACT [UniProt:] synonym: "(2R)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "d-mandelonitrile" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588636 "Beilstein Registry Number" xref: Beilstein:3588637 "Beilstein Registry Number" xref: Beilstein:2613369 "Beilstein Registry Number" is_a: CHEBI:16910 relationship: is_enantiomer_of CHEBI:36941 [Term] id: CHEBI:6559 name: lucumin def: "A disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position." [] synonym: "(2R)-phenyl{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Lucumin" EXACT [KEGG COMPOUND:] synonym: "Lucumine" RELATED [ChemIDplus:] synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYCJNDALLBNEG-DZMQVIFMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:63928 "Beilstein Registry Number" xref: KEGG COMPOUND:1392-28-5 "CAS Registry Number" xref: ChemIDplus:1392-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C08335 "KEGG COMPOUND" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:18450 is_a: CHEBI:63353 [Term] id: CHEBI:36941 name: (S)-mandelonitrile alt_id: CHEBI:18491 alt_id: CHEBI:44103 alt_id: CHEBI:425 def: "A mandelonitrile that has formula C8H7NO." [] synonym: "(S)-(-)-mandelonitrile" RELATED [ChEBI:] synonym: "l-mandelonitrile" RELATED [ChEBI:] synonym: "(2S)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-mandelonitrile" RELATED [ChEBI:] synonym: "(S)-MANDELIC ACID NITRILE" RELATED [PDBeChem:] synonym: "(S)-Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "(S)-Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588634 "Beilstein Registry Number" xref: Beilstein:3588635 "Beilstein Registry Number" xref: PDBeChem:MNN "PDBeChem" xref: KEGG COMPOUND:C02615 "KEGG COMPOUND" is_a: CHEBI:16910 relationship: is_enantiomer_of CHEBI:18450 [Term] id: CHEBI:60954 name: 2-hydroxy-2-methylbutanenitrile def: "A cyanohydrin in which the substituents on the alpha carbon are ethyl and methyl." [] synonym: "2-hydroxy-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl ethyl cyanohydrin" RELATED [ChemIDplus:] synonym: "2-hydroxy-2-cyanobutane" RELATED [ChEBI:] synonym: "ethyl methyl ketone cyanohydrin" RELATED [ChemIDplus:] synonym: "butanone cyanohydrin" RELATED [ChemIDplus:] synonym: "2-hydroxy-2-methylbutyronitrile" RELATED [ChemIDplus:] synonym: "methyl ethyl ketone cyanohydrin" RELATED [ChemIDplus:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMEHOTODTPXCKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1742152 "Reaxys Registry Number" xref: ChemIDplus:4111-08-4 "CAS Registry Number" is_a: CHEBI:23437 [Term] id: CHEBI:60908 name: (2R)-2-hydroxy-2-methylbutanenitrile def: "The (2R)-enantiomer of 2-hydroxy-2-methylbutanenitrile." [] synonym: "(R)-butan-2-one cyanohydrin" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-2-methylbutyronitrile" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-2-cyanobutane" RELATED [ChEBI:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMEHOTODTPXCKT-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4349475 "Reaxys Registry Number" xref: CiteXplore:8387315 "PubMed citation" xref: CiteXplore:9030531 "PubMed citation" is_a: CHEBI:60954 [Term] id: CHEBI:28638 name: Isobutyronitrile alt_id: CHEBI:24882 alt_id: CHEBI:5991 is_a: CHEBI:18379 [Term] id: CHEBI:26307 name: propionitrile is_a: CHEBI:18379 [Term] id: CHEBI:27415 name: (+-)-2-(4'-isobutylphenyl)propionitrile alt_id: CHEBI:66 alt_id: CHEBI:18461 def: "A propionitrile that has formula C13H17N." [] synonym: "2-(p-isobutylphenyl)propiononitrile" RELATED [ChEBI:] synonym: "2-(4-isobutylphenyl)propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Isobutylphenyl)propiononitrile" RELATED [ChemIDplus:] synonym: "(+/-)-2-(4'-Isobutylphenyl)propionitrile" RELATED [KEGG COMPOUND:] synonym: "C13H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cc1ccc(cc1)C(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PKQKHWNHCKNYSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58609-73-7 "CAS Registry Number" xref: Beilstein:2443826 "Beilstein Registry Number" xref: KEGG COMPOUND:C04469 "KEGG COMPOUND" is_a: CHEBI:26307 [Term] id: CHEBI:22525 name: aminopropionitrile synonym: "aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26307 [Term] id: CHEBI:27959 name: alpha-aminopropionitrile alt_id: CHEBI:22444 alt_id: CHEBI:10212 def: "An aminopropionitrile that has formula C3H6N2." [] synonym: "2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Aminopropiononitrile" RELATED [KEGG COMPOUND:] synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635763 "Beilstein Registry Number" xref: ChemIDplus:2134-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05714 "KEGG COMPOUND" is_a: CHEBI:22525 [Term] id: CHEBI:50617 name: (S)-alpha-aminopropionitrile def: "An alpha-aminopropionitrile that has formula C3H6N2." [] synonym: "(2S)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanine nitrile" RELATED [ChEBI:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719828 "Beilstein Registry Number" is_a: CHEBI:27959 relationship: is_enantiomer_of CHEBI:50618 [Term] id: CHEBI:50618 name: (R)-alpha-aminopropionitrile def: "An alpha-aminopropionitrile that has formula C3H6N2." [] synonym: "D-alanine nitrile" RELATED [ChEBI:] synonym: "(2R)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6114684 "Beilstein Registry Number" is_a: CHEBI:27959 relationship: is_enantiomer_of CHEBI:50617 [Term] id: CHEBI:27413 name: beta-aminopropionitrile alt_id: CHEBI:22831 alt_id: CHEBI:10351 def: "An aminopropionitrile that has formula C3H6N2." [] synonym: "aminopropionitrile" RELATED [ChemIDplus:] synonym: "3-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-alaninenitrile" RELATED [NIST Chemistry WebBook:] synonym: "H2NCH2CH2CN" RELATED [NIST Chemistry WebBook:] synonym: "beta-cyanoethylamine" RELATED [ChemIDplus:] synonym: "BAPN" RELATED [ChemIDplus:] synonym: "beta-aminoethyl cyanide" RELATED [EBI Industry Programme:] synonym: "2-cyanoethylamine" RELATED [ChemIDplus:] synonym: "3-aminopropionitrile" RELATED [NIST Chemistry WebBook:] synonym: "beta-Aminopropionitrile" EXACT [KEGG COMPOUND:] synonym: "3-Aminopropiononitrile" RELATED [KEGG COMPOUND:] synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:600476 "Gmelin Registry Number" xref: NIST Chemistry WebBook:151-18-8 "CAS Registry Number" xref: ChemIDplus:1698848 "Beilstein Registry Number" xref: ChEMBL:1141223 "ChEMBL COMPOUND" xref: ChemIDplus:151-18-8 "CAS Registry Number" xref: KEGG COMPOUND:151-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C05670 "KEGG COMPOUND" is_a: CHEBI:22525 [Term] id: CHEBI:48819 name: cyano group alt_id: CHEBI:48818 alt_id: CHEBI:36824 synonym: "carbonitrile group" RELATED [ChEBI:] synonym: "cyano" EXACT IUPAC_NAME [IUPAC:] synonym: "-CN" RELATED [IUPAC:] synonym: "-C#N" RELATED [IUPAC:] synonym: "CYANIDE GROUP" RELATED [PDBeChem:] synonym: "NC-" RELATED [IUPAC:] synonym: "cyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] xref: PDBeChem:CN "PDBeChem" is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:18407 [Term] id: CHEBI:29778 name: selenocyanic acid def: "A hydracid that has formula CHNSe." [] synonym: "HSeCN" RELATED [IUPAC:] synonym: "[CN(SeH)]" RELATED [IUPAC:] synonym: "Selenzyansaeure" RELATED [ChEBI:] synonym: "Selencyansaeure" RELATED [ChEBI:] synonym: "nitridoselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocyanic acid" EXACT [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[SeH]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13103-11-2 "CAS Registry Number" xref: Gmelin:164035 "Gmelin Registry Number" xref: Beilstein:1732481 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29779 relationship: is_conjugate_acid_of CHEBI:29445 is_a: CHEBI:64708 [Term] id: CHEBI:29443 name: selenocyanato group synonym: "selenocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "NCSe-" RELATED [IUPAC:] synonym: "-SeCN" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29778 is_a: CHEBI:24433 [Term] id: CHEBI:29200 name: thiocyanic acid alt_id: CHEBI:26956 alt_id: CHEBI:9550 def: "A hydracid that has formula CHNS." [] synonym: "N#C-SH" RELATED [ChEBI:] synonym: "HSCN" RELATED [IUPAC:] synonym: "[CN(SH)]" RELATED [IUPAC:] synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "HS-C#N" RELATED [ChEBI:] synonym: "[C(N)(SH)]" RELATED [IUPAC:] synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiocyanic acid" EXACT [KEGG COMPOUND:] synonym: "CHNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:463-56-9 "CAS Registry Number" xref: ChEMBL:231737 "ChEMBL COMPOUND" xref: Gmelin:25178 "Gmelin Registry Number" xref: KEGG COMPOUND:C01755 "KEGG COMPOUND" xref: KEGG COMPOUND:463-56-9 "CAS Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:24928 is_a: CHEBI:64708 relationship: is_conjugate_acid_of CHEBI:18022 [Term] id: CHEBI:26955 name: thiocyanates def: "Salts and esters of thiocyanic acid, HSC#N." [] synonym: "thiocyanates" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:29200 is_a: CHEBI:35352 is_a: CHEBI:33261 [Term] id: CHEBI:16017 name: benzyl thiocyanate alt_id: CHEBI:22747 alt_id: CHEBI:13890 alt_id: CHEBI:3055 def: "A thiocyanate that has formula C8H7NS." [] synonym: "alpha-Thiocyanatotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Thiocyanic acid benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Solvat 14" RELATED [ChemIDplus:] synonym: "Thiocyanic acid, phenylmethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Tropeolin" RELATED [ChemIDplus:] synonym: "benzyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl thiocyanate" EXACT [KEGG COMPOUND:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#CSCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3012-37-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3012-37-1 "CAS Registry Number" xref: Beilstein:1859726 "Beilstein Registry Number" xref: KEGG COMPOUND:3012-37-1 "CAS Registry Number" xref: KEGG COMPOUND:C02660 "KEGG COMPOUND" is_a: CHEBI:26955 [Term] id: CHEBI:53051 name: 2,4-dinitro-1-thiocyanatobenzene def: "A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom." [] synonym: "2,4-dinitrophenyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitrothiocyanobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrothiocyanatebenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitro-rhodanbenzol" RELATED [ChemIDplus:] synonym: "2,4-Dinitrothiocyanatobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitro-1-thiocyanobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenyl thiocyanate" RELATED [ChemIDplus:] synonym: "DNTB" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenylthiocyanate" RELATED [ChemIDplus:] synonym: "C7H3N3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQDQRCRASHAZBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8466279 "PubMed citation" xref: Beilstein:1983292 "Beilstein Registry Number" xref: ChemIDplus:1594-56-5 "CAS Registry Number" xref: CiteXplore:58832 "PubMed citation" is_a: CHEBI:26955 is_a: CHEBI:35716 [Term] id: CHEBI:59151 name: 3-thiocyanatomethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "5,5-dimethyl-3-(thiocyanatomethyl)dihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CSC#N)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO2S/c1-8(2)3-6(4-12-5-9)7(10)11-8/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BRZWOCZJEJQMDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:26955 [Term] id: CHEBI:61112 name: methyl thiocyanate def: "Methyl thiocyanate is a member of the class of thiocyanates, being the methyl ester of thiocyanic acid." [] synonym: "Methylrhodanid" RELATED [ChemIDplus:] synonym: "MeSCN" RELATED [ChEBI:] synonym: "methyl thiocyanate" EXACT [UniProt:] synonym: "methyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl sulfocyanate" RELATED [ChemIDplus:] synonym: "methyl rhodanate" RELATED [ChemIDplus:] synonym: "CH3SCN" RELATED [NIST Chemistry WebBook:] synonym: "C2H3NS" RELATED FORMULA [ChEBI:] synonym: "CSC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NS/c1-4-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:556-64-9 "CAS Registry Number" xref: SUBMITTER:19419967 "PubMed citation" xref: SUBMITTER:12369626 "PubMed citation" xref: Reaxys:1098357 "Reaxys Registry Number" xref: ChemIDplus:556-64-9 "CAS Registry Number" is_a: CHEBI:26955 [Term] id: CHEBI:61550 name: 5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone def: "A butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(1-thiocyanatoethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-dimethyl-3-(1-thiocyanatoethyl)butyrolactone" RELATED [ChEBI:] synonym: "C9H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(SC#N)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2S/c1-6(13-5-10)7-4-9(2,3)12-8(7)11/h6-7H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLQQCKVDIVJXFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:26955 [Term] id: CHEBI:29202 name: isocyanic acid def: "A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology." [] synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methenamide" RELATED [ChEBI:] synonym: "carbimide" RELATED [ChEBI:] synonym: "isocyansaeure" RELATED [ChEBI:] synonym: "oxidoazanediidocarbon" RELATED [IUPAC:] synonym: "ICA" RELATED [ChEBI:] synonym: "[C(NH)O]" RELATED [IUPAC:] synonym: "HN=C=O" RELATED [NIST Chemistry WebBook:] synonym: "isozyansaeure" RELATED [ChEBI:] synonym: "HNCO" RELATED [IUPAC:] synonym: "hydrogen isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:840 "Gmelin Registry Number" xref: ChemIDplus:75-13-8 "CAS Registry Number" xref: NIST Chemistry WebBook:75-13-8 "CAS Registry Number" xref: CiteXplore:19494520 "PubMed citation" xref: Beilstein:1616281 "Beilstein Registry Number" xref: CiteXplore:977566 "PubMed citation" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:28024 relationship: is_conjugate_acid_of CHEBI:29195 is_a: CHEBI:64708 [Term] id: CHEBI:29810 name: isocyanato group synonym: "-NCO" RELATED [IUPAC:] synonym: "isocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN-" RELATED [IUPAC:] synonym: "isocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:29202 [Term] id: CHEBI:53212 name: isocyanates def: "Derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N)." [] synonym: "iso-cyanates" RELATED [ChEBI:] is_a: CHEBI:35352 is_a: CHEBI:36963 relationship: has_functional_parent CHEBI:29202 [Term] id: CHEBI:53213 name: diisocyanate def: "A compound containing two isocyanate functional groups. Manufactured for reaction with polyols in the production of polyurethanes." [] synonym: "diisocyanates" RELATED [ChEBI:] xref: CiteXplore:17042142 "PubMed citation" is_a: CHEBI:53212 [Term] id: CHEBI:53216 name: dicyclohexylmethane-4,4'-diisocyanate def: "A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions." [] synonym: "Hylene W" RELATED [ChemIDplus:] synonym: "dicyclohexylmethane 4,4'-diisocyanate" RELATED [ChEBI:] synonym: "Methylene bis-(4-cyclohexylisocyanate)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi(cyclohexyl isocyanate)" RELATED [NIST Chemistry WebBook:] synonym: "Dicyclohexylmethane-4,4'-di-isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "Hydrogenated MDI" RELATED [ChemIDplus:] synonym: "4,4'-Diisocyanatodicyclohexylmethane" RELATED [ChemIDplus:] synonym: "Bis(4-isocyanatocyclohexyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "HMDI" RELATED [ChEBI:] synonym: "1,1'-methylenebis(4-isocyanatocyclohexane)" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylene bis(4-cyclohexylisocyanate)" RELATED [ChemIDplus:] synonym: "C15H22N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KORSJDCBLAPZEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8960156 "PubMed citation" xref: Beilstein:2217800 "Beilstein Registry Number" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: ChEMBL:1319136 "ChEMBL COMPOUND" xref: ChemIDplus:5124-30-1 "CAS Registry Number" xref: NIST Chemistry WebBook:5124-30-1 "CAS Registry Number" is_a: CHEBI:53213 [Term] id: CHEBI:53218 name: diphenylmethane-4,4'-diisocyanate def: "A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions." [] synonym: "Methylbisphenyl isocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenylene diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenylene isocyanate" RELATED [ChemIDplus:] synonym: "Bis(4-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(para-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "Methylenebis(4-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "para,para'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenyl isocyanate" RELATED [ChemIDplus:] synonym: "4-4'-Diisocyanate de diphenylmethane" RELATED [ChemIDplus:] synonym: "Diphenylmethan-4,4'-diisocyanat" RELATED [ChemIDplus:] synonym: "Diphenylmethyl diisocyanate" RELATED [ChemIDplus:] synonym: "Methylenebis(4-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(p-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "1,1'-methylenebis(4-isocyanatobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyl methane diisocyanate" RELATED [ChemIDplus:] synonym: "Bis(p-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:] synonym: "Methylenebis(para-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(para-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenedi-para-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "p,p'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "1,1'-Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(p-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "para,para'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "MDR" RELATED [ChemIDplus:] synonym: "p,p'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylene diphenyl diisocyanate" RELATED [ChEBI:] synonym: "MDI" RELATED [ChemIDplus:] synonym: "Methylene bisphenyl isocyanate" RELATED [ChemIDplus:] synonym: "Methylene di-p-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenyl diisocyanate" RELATED [ChemIDplus:] synonym: "Bis(1,4-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "4,4'-Diisocyanatodiphenylmethane" RELATED [ChemIDplus:] synonym: "Diphenylmethane-4,4'-diisocyanate" EXACT [NIST Chemistry WebBook:] synonym: "C15H10N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMLOUAZCHDJJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2010121997 "Patent" xref: CiteXplore:8093967 "PubMed citation" xref: Gmelin:166464 "Gmelin Registry Number" xref: Beilstein:797662 "Beilstein Registry Number" xref: CiteXplore:8960156 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: KEGG COMPOUND:C19453 "KEGG COMPOUND" xref: ChemIDplus:101-68-8 "CAS Registry Number" xref: CiteXplore:21987383 "PubMed citation" xref: CiteXplore:20165612 "PubMed citation" xref: CiteXplore:18352975 "PubMed citation" xref: CiteXplore:18787742 "PubMed citation" xref: CiteXplore:19014769 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:14531868 "PubMed citation" xref: ChEMBL:1012351 "ChEMBL COMPOUND" xref: CiteXplore:11927838 "PubMed citation" xref: CiteXplore:20933064 "PubMed citation" xref: CiteXplore:19191163 "PubMed citation" xref: NIST Chemistry WebBook:101-68-8 "CAS Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: CiteXplore:21414210 "PubMed citation" xref: CiteXplore:19757291 "PubMed citation" xref: CiteXplore:18484168 "PubMed citation" xref: CiteXplore:18418755 "PubMed citation" xref: CiteXplore:8711735 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: Wikipedia:Diphenylmethane_diisocyanate "Wikipedia" xref: Reaxys:797662 "Reaxys Registry Number" xref: CiteXplore:19732394 "PubMed citation" is_a: CHEBI:53213 relationship: has_role CHEBI:59174 [Term] id: CHEBI:53214 name: isophorone diisocyanate def: "An organic compound containing two isocyanate groups linked by an isophorone substituent." [] synonym: "Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester" RELATED [ChemIDplus:] synonym: "Isophorone diisocyanate" EXACT [ChemIDplus:] synonym: "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Isophorone diamine diisocyanate" RELATED [ChemIDplus:] synonym: "3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate" RELATED [ChemIDplus:] synonym: "IPDI" RELATED [ChemIDplus:] synonym: "C12H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1033326 "ChEMBL COMPOUND" xref: ChemIDplus:4098-71-9 "CAS Registry Number" xref: CiteXplore:1447476 "PubMed citation" is_a: CHEBI:53213 [Term] id: CHEBI:53555 name: toluene meta-diisocyanate def: "A diisocyanate that consists of toluene bearing two isocyanato functional groups positioned meta to one another." [] synonym: "toluene diisocyanate" RELATED [ChEBI:] synonym: "2,4/2,6-Toluene diisocyanate isomeric mixture" RELATED [ChemIDplus:] synonym: "Methylphenylene isocyanate" RELATED [ChemIDplus:] synonym: "Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "Methyl-meta-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChemIDplus:] synonym: "Tolylene isocyanate" RELATED [ChemIDplus:] synonym: "Methyl-m-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "TDI 80-20" RELATED [ChemIDplus:] synonym: "1,3-Diisocyanatomethylbenzene" RELATED [ChEBI:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:210646 "PubMed citation" xref: ChemIDplus:26471-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C19560 "KEGG COMPOUND" xref: CiteXplore:17042142 "PubMed citation" is_a: CHEBI:53213 [Term] id: CHEBI:53556 name: toluene 2,4-diisocyanate def: "A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring." [] synonym: "2,4-diisocyanato-1-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tolylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "2,4-TDI" RELATED [ChemIDplus:] synonym: "4-Methyl-m-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "2,4-Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "Toluylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:] synonym: "Isocyanic acid, 4-methyl-m-phenylene ester" RELATED [ChemIDplus:] synonym: "toluene-2,4-diyl diisocyanate" RELATED [ChEBI:] synonym: "2,4-Toluene diisocyanate" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChEBI:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1N=C=O)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVKJHBMWWAPEIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:584-84-9 "CAS Registry Number" xref: ChEMBL:731365 "ChEMBL COMPOUND" xref: CiteXplore:19647056 "PubMed citation" xref: CiteXplore:9811173 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: Beilstein:744602 "Beilstein Registry Number" xref: Wikipedia:Toluene_diisocyanate "Wikipedia" xref: CiteXplore:21725071 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: CiteXplore:17042142 "PubMed citation" xref: Reaxys:744602 "Reaxys Registry Number" xref: CiteXplore:22206939 "PubMed citation" xref: CiteXplore:22229538 "PubMed citation" xref: ChemIDplus:584-84-9 "CAS Registry Number" xref: CiteXplore:22151392 "PubMed citation" is_a: CHEBI:53555 relationship: has_role CHEBI:59174 [Term] id: CHEBI:53557 name: toluene 2,6-diisocyanate def: "A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring." [] synonym: "2,6-Diisocyanato-1-methylbenzene" RELATED [ChemIDplus:] synonym: "Isocyanic acid, 2-methyl-meta-phenylene ester" RELATED [ChemIDplus:] synonym: "2,6-Toluene diisocyanate" RELATED [ChemIDplus:] synonym: "2,6-Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "meta-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "2-Methyl-meta-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "m-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChEBI:] synonym: "2,6-TDI" RELATED [ChEBI:] synonym: "1,3-diisocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cccc1N=C=O)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RUELTTOHQODFPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2211546 "Reaxys Registry Number" xref: ChemIDplus:91-08-7 "CAS Registry Number" xref: CiteXplore:9811173 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: Wikipedia:Toluene_diisocyanate "Wikipedia" xref: CiteXplore:21725071 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:22229538 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" xref: ChEMBL:967274 "ChEMBL COMPOUND" xref: Beilstein:2211546 "Beilstein Registry Number" is_a: CHEBI:53555 relationship: has_role CHEBI:59174 [Term] id: CHEBI:53578 name: hexamethylene diisocyanate def: "A diisocyanate compound with the two isocyanates linked by a hexylene-1,6-diyl group." [] synonym: "HDI" RELATED [ChemIDplus:] synonym: "Hexane 1,6-diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-Hexanediol diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-Hexamethylene diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-Diisocyanatohexane" RELATED [ChemIDplus:] synonym: "1,6-Hexylene diisocyanate" RELATED [ChemIDplus:] synonym: "Hexamethylene-1,6-diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-diisocyanatohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "HMDI" RELATED [NIST Chemistry WebBook:] synonym: "Hexamethylene diisocyanate" EXACT [NIST Chemistry WebBook:] synonym: "C8H12N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C=NCCCCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAMGCGOFNQTLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:50636 "Gmelin Registry Number" xref: NIST Chemistry WebBook:822-06-0 "CAS Registry Number" xref: Wikipedia:Hexamethylene_diisocyanate "Wikipedia" xref: CiteXplore:16731584 "PubMed citation" xref: CiteXplore:22293954 "PubMed citation" xref: ChemIDplus:822-06-0 "CAS Registry Number" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:11927838 "PubMed citation" xref: ChEMBL:1337104 "ChEMBL COMPOUND" xref: Reaxys:956709 "Reaxys Registry Number" xref: Beilstein:956709 "Beilstein Registry Number" is_a: CHEBI:53213 relationship: has_role CHEBI:59174 [Term] id: CHEBI:53732 name: 4-tolyl isocyanate def: "An isocyanate comprising a benzene core with isocyanato- and methyl substituents para to each other." [] synonym: "PTI" RELATED [ChEBI:] synonym: "p-Isocyanatotoluene" RELATED [ChemIDplus:] synonym: "p-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "p-Toluene isocyanate" RELATED [ChemIDplus:] synonym: "4-Isocyanatotoluene" RELATED [ChemIDplus:] synonym: "4-Tolyl isocyanate" EXACT [ChemIDplus:] synonym: "p-tolylmonoisocyanate" RELATED [ChEBI:] synonym: "p-Tolyl isocyanate" RELATED [ChemIDplus:] synonym: "4-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "para-tolyl monoisocyanate" RELATED [ChEBI:] synonym: "4-Tol-NCO" RELATED [ChEBI:] synonym: "1-isocyanato-4-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-TMI" RELATED [ChEBI:] synonym: "TMI" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGYGFNQQGAQEON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:211841 "PubMed citation" xref: NIST Chemistry WebBook:622-58-2 "CAS Registry Number" xref: CiteXplore:3810654 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: Reaxys:471494 "Reaxys Registry Number" xref: CiteXplore:4037253 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: ChemIDplus:622-58-2 "CAS Registry Number" xref: Beilstein:471494 "Beilstein Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: CiteXplore:2979745 "PubMed citation" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:53806 name: phenyl isocyanate def: "An isocyanate composed of a benzene ring bearing a single isocyanato substituent." [] synonym: "PI" RELATED [ChEBI:] synonym: "Carbanil" RELATED [ChemIDplus:] synonym: "Phenylcarbimide" RELATED [ChemIDplus:] synonym: "Phenyl carbonimide" RELATED [ChemIDplus:] synonym: "isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "PhNCO" RELATED [ChEBI:] synonym: "Phenyl isocyanate" EXACT [ChEBI:] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGTNSSLYPYDJGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471391 "Beilstein Registry Number" xref: CiteXplore:8960156 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:21878336 "PubMed citation" xref: NIST Chemistry WebBook:103-71-9 "CAS Registry Number" xref: Wikipedia:Phenylisocyanate "Wikipedia" xref: CiteXplore:6821040 "PubMed citation" xref: Reaxys:471391 "Reaxys Registry Number" xref: ChemIDplus:103-71-9 "CAS Registry Number" xref: CiteXplore:2979745 "PubMed citation" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:55312 name: diphenylmethane monoisocyanate def: "The 4-isocyanato derivative of diphenylmethane." [] synonym: "IDM" RELATED [ChEBI:] synonym: "1-benzyl-4-isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "MMI" RELATED [ChEBI:] synonym: "4-isocyanato-4'-diphenylmethane" RELATED [ChEBI:] synonym: "4-isocyanatodiphenylmethane" RELATED [ChEBI:] synonym: "alpha-Phenyl-p-tolyl isocyanate" RELATED [ChemIDplus:] synonym: "Isocyanic acid, alpha-phenyl-p-tolyl ester" RELATED [ChemIDplus:] synonym: "C14H11NO" RELATED FORMULA [ChEBI:] synonym: "O=C=Nc1ccc(Cc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGAYZDNGCFSGLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: Beilstein:2938232 "Beilstein Registry Number" xref: ChemIDplus:1823-37-6 "CAS Registry Number" is_a: CHEBI:53212 [Term] id: CHEBI:136604 name: cyclohexyl isocyanate def: "A compound comprising a cyclohexane core with a single isocyanato substituent." [] synonym: "Cyclohexyl isocyanate" EXACT [ChemIDplus:] synonym: "CHI" RELATED [ChEBI:] synonym: "isocyanato-cyclohexane" RELATED [ChEBI:] synonym: "Cyclohexylisocyanate" RELATED [ChemIDplus:] synonym: "isocyanatocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "O=C=NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:50386 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3173-53-3 "CAS Registry Number" xref: CiteXplore:6296214 "PubMed citation" xref: ChemIDplus:3173-53-3 "CAS Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: Beilstein:507983 "Beilstein Registry Number" is_a: CHEBI:53212 [Term] id: CHEBI:59058 name: hexyl isocyanate def: "A hexane modified by a single isocyanato substituent, found to be immunogenic in guinea pigs." [] synonym: "1-isocyanatohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexylmonoisocyanate" RELATED [ChEBI:] synonym: "1-Hexyl isocyanate" RELATED [ChemIDplus:] synonym: "hexyl monoisocyanate" RELATED [ChEBI:] synonym: "HMI" RELATED [ChEBI:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANJPRQPHZGHVQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" xref: ChemIDplus:2525-62-4 "CAS Registry Number" xref: Beilstein:1751836 "Beilstein Registry Number" xref: Gmelin:200966 "Gmelin Registry Number" xref: CiteXplore:6821040 "PubMed citation" is_a: CHEBI:53212 relationship: has_role CHEBI:50846 [Term] id: CHEBI:59059 name: methyl isocyanate def: "Methane modified by a single isocyanato substituent." [] synonym: "Methyl isocyanide" RELATED [ChemIDplus:] synonym: "Methylcarbylamine" RELATED [ChemIDplus:] synonym: "isocyanatomethane" RELATED [ChEBI:] synonym: "Methyl carbonimide" RELATED [ChemIDplus:] synonym: "isocyanatomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "MIC" RELATED [NIST Chemistry WebBook:] synonym: "Isocyanate de methyle" RELATED [ChemIDplus:] synonym: "Iso-cyanatomethane" RELATED [ChemIDplus:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO/c1-3-2-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605318 "Beilstein Registry Number" xref: ChEMBL:1132442 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:624-83-9 "CAS Registry Number" xref: CiteXplore:3622432 "PubMed citation" xref: CiteXplore:19494520 "PubMed citation" xref: ChemIDplus:624-83-9 "CAS Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: Gmelin:100500 "Gmelin Registry Number" is_a: CHEBI:53212 [Term] id: CHEBI:136519 name: n-butyl isocyanate def: "Butane modified to carry an isocyanato substituent at the 1-position." [] synonym: "1-isocyanatobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyl isocyanate" RELATED [ChemIDplus:] synonym: "1-Butyl isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "N-Butyl isocyanate" EXACT [ChemIDplus:] synonym: "BIC" RELATED [ChemIDplus:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HNHVTXYLRVGMHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:111-36-4 "CAS Registry Number" xref: Beilstein:773917 "Beilstein Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: ChemIDplus:111-36-4 "CAS Registry Number" xref: Gmelin:662892 "Gmelin Registry Number" is_a: CHEBI:53212 [Term] id: CHEBI:59135 name: 4-isocyanato-4'-methyldiphenylmethane def: "Diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other." [] synonym: "IMDM" RELATED [ChEBI:] synonym: "1-isocyanato-4-(4-methylbenzyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZOVYGYOLBIAJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" is_a: CHEBI:53212 [Term] id: CHEBI:59136 name: 1-isocyanatomethyl-1,3,3-trimethylcyclohexane def: "1,1,3,3-Tetramethylcyclohexane in which one of the methyl groups carries a isocyanato substituent." [] synonym: "1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC(C)(CN=C=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBAIMGBDFXZMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" is_a: CHEBI:53212 [Term] id: CHEBI:59160 name: triisocyanate is_a: CHEBI:53212 [Term] id: CHEBI:59098 name: 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione def: "A derivative of isocyanuric acid having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." [] synonym: "(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)" RELATED [ChEBI:] synonym: "HDI-IC" RELATED [ChEBI:] synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione" RELATED [ChemIDplus:] synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate" RELATED [ChemIDplus:] synonym: "C24H36N6O6" RELATED FORMULA [ChEBI:] synonym: "O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCZQSKKNAGZQSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5367504 "Beilstein Registry Number" xref: CiteXplore:11836021 "PubMed citation" xref: ChemIDplus:3779-63-3 "CAS Registry Number" xref: Patent:US4910332 "Patent" is_a: CHEBI:59160 relationship: has_functional_parent CHEBI:17696 [Term] id: CHEBI:60066 name: 2-methoxy-4-nitrophenyl isocyanate def: "An isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen." [] synonym: "1-isocyanato-2-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isocyanato-5-nitrophenyl methyl ether" RELATED [ChEBI:] synonym: "C8H6N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1N=C=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VOTZJLLPYYCZRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2848613 "Beilstein Registry Number" xref: CiteXplore:19840837 "PubMed citation" is_a: CHEBI:53212 is_a: CHEBI:35716 relationship: has_role CHEBI:59174 [Term] id: CHEBI:60067 name: 2-phenylethyl isocyanate def: "An isocyanate having a 2-phenylethyl group attached to the nitrogen." [] synonym: "Phenylethylisocyanate" RELATED [ChEBI:] synonym: "Phenylethyl isocyanate" RELATED [ChemIDplus:] synonym: "phenethyl isocyanate" RELATED [ChEBI:] synonym: "(2-isocyanatoethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylethylisocyanate" RELATED [ChEBI:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "O=C=NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HACRKYQRZABURO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1943-82-4 "CAS Registry Number" xref: CiteXplore:19840837 "PubMed citation" xref: Beilstein:1448240 "Beilstein Registry Number" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:60097 name: 2,5-dimethylphenyl isocyanate def: "An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5." [] synonym: "2,5-dimethyl phenylisocyanate" RELATED [ChEBI:] synonym: "2,5-dimethylphenylisocyanate" RELATED [ChEBI:] synonym: "2-isocyanato-1,4-dimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(c1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXVXJQIQVOCAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1100841 "Reaxys Registry Number" xref: Beilstein:1100841 "Beilstein Registry Number" xref: CiteXplore:21878336 "PubMed citation" xref: ChemIDplus:40397-98-6 "CAS Registry Number" xref: CiteXplore:20568997 "PubMed citation" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:60098 name: 3,4-dimethylphenyl isocyanate def: "An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4." [] synonym: "3,4-dimethylphenylisocyanate" RELATED [ChEBI:] synonym: "3,4-dimethyl phenylisocyanate" RELATED [ChEBI:] synonym: "4-isocyanato-1,2-dimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1C)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AYCDBMRVKSXYKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21878336 "PubMed citation" xref: Beilstein:775149 "Beilstein Registry Number" xref: CiteXplore:20568997 "PubMed citation" xref: Reaxys:775149 "Reaxys Registry Number" xref: Gmelin:561659 "Gmelin Registry Number" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:60099 name: 2-tolyl isocyanate def: "An isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other." [] synonym: "2-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "2-methylphenylisocyanate" RELATED [ChEBI:] synonym: "2-toluene isocyanate" RELATED [ChEBI:] synonym: "o-Tolyl isocyanate" RELATED [ChemIDplus:] synonym: "Isocyanic acid, o-tolyl ester" RELATED [NIST Chemistry WebBook:] synonym: "o-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "o-Toluene isocyanate" RELATED [ChemIDplus:] synonym: "1-isocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VAYMIYBJLRRIFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507985 "Beilstein Registry Number" xref: NIST Chemistry WebBook:614-68-6 "CAS Registry Number" xref: ChemIDplus:614-68-6 "CAS Registry Number" xref: Gmelin:364113 "Gmelin Registry Number" xref: Reaxys:507985 "Reaxys Registry Number" xref: CiteXplore:20568997 "PubMed citation" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:63899 name: 2,3-dimethylphenyl isocyanate def: "An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3." [] synonym: "1-isocyanato-2,3-dimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dimethylphenylisocyanate" RELATED [ChemIDplus:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(N=C=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KNHJIEOCVVIBIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1591-99-7 "CAS Registry Number" xref: CiteXplore:21878336 "PubMed citation" xref: Reaxys:6313438 "Reaxys Registry Number" xref: NIST Chemistry WebBook:1591-99-7 "CAS Registry Number" is_a: CHEBI:53212 relationship: has_role CHEBI:59174 [Term] id: CHEBI:24928 name: isothiocyanic acid def: "A hydracid that has formula CHNS." [] synonym: "HNCS" RELATED [IUPAC:] synonym: "isothiocyanic acid" EXACT [IUPAC:] synonym: "[C(NH)S]" RELATED [IUPAC:] synonym: "Isothiocyansaeure" RELATED [ChEBI:] synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Isothiozyansaeure" RELATED [ChEBI:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRHBQAYDJPGGLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3129-90-6 "CAS Registry Number" xref: Gmelin:130289 "Gmelin Registry Number" xref: Beilstein:1900391 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29200 relationship: is_conjugate_acid_of CHEBI:18022 is_a: CHEBI:64708 [Term] id: CHEBI:29441 name: isothiocyanato group synonym: "-NCS" RELATED [IUPAC:] synonym: "SCN-" RELATED [IUPAC:] synonym: "isothiocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:24928 [Term] id: CHEBI:52221 name: isothiocyanate alt_id: CHEBI:24929 alt_id: CHEBI:24927 is_a: CHEBI:33261 relationship: has_functional_parent CHEBI:24928 [Term] id: CHEBI:60597 name: eosin 5-isothiocyanate def: "The 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm." [] synonym: "EITC" RELATED [ChEBI:] synonym: "Eosine-5-isothiocyanate" RELATED [ChemIDplus:] synonym: "Eosin isothiocyanate" RELATED [ChemIDplus:] synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H7Br4NO5S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHXYXYGSUXANME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8369978 "Beilstein Registry Number" xref: ChemIDplus:60520-47-0 "CAS Registry Number" xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:31624 is_a: CHEBI:52221 [Term] id: CHEBI:351346 name: phenethyl isothiocyanate def: "An isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties." [] synonym: "2-Phenylethyl isothiocyanate" RELATED [ChemIDplus:] synonym: "beta-phenylethyl isothiocyanate" RELATED [NIST Chemistry WebBook:] synonym: "Phenylethyl isothiocyanate" RELATED [ChemIDplus:] synonym: "Phenethyl mustard oil" RELATED [ChemIDplus:] synonym: "beta-phenethyl isothiocyanate" RELATED [NIST Chemistry WebBook:] synonym: "PEITC" RELATED [ChEBI:] synonym: "(2-Isothiocyanatoethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "Phenylaethylsenfoel" RELATED [ChemIDplus:] synonym: "C9H9NS" RELATED FORMULA [ChEBI:] synonym: "S=C=NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22174033 "PubMed citation" xref: CiteXplore:16800772 "PubMed citation" xref: CiteXplore:21815843 "PubMed citation" xref: Wikipedia:Phenethyl_isothiocyanate "Wikipedia" xref: ChemIDplus:2257-09-2 "CAS Registry Number" xref: CiteXplore:22308101 "PubMed citation" xref: Beilstein:2084162 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2257-09-2 "CAS Registry Number" xref: CiteXplore:19376091 "PubMed citation" xref: CiteXplore:22266918 "PubMed citation" xref: CiteXplore:22351438 "PubMed citation" xref: Reaxys:2084162 "Reaxys Registry Number" xref: CiteXplore:21702500 "PubMed citation" xref: CiteXplore:21739479 "PubMed citation" xref: ChEMBL:10636242 "PubMed citation" xref: CiteXplore:20371259 "PubMed citation" xref: CiteXplore:21712538 "PubMed citation" is_a: CHEBI:52221 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63897 name: toluene meta-diisothiocyanate def: "An isothiocyanate that consists of toluene bearing two isothiocyanato functional groups positioned meta to one another." [] synonym: "toluene meta-diisothiocyanates" RELATED [ChEBI:] is_a: CHEBI:52221 [Term] id: CHEBI:63896 name: toluene 2,4-diisothiocyanate def: "A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring." [] synonym: "toluene-2,4-diyl diisothiocyanate" RELATED [ChEBI:] synonym: "2,4-diisothiocyanato-1-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Tolylene diisothiocyanate" RELATED [ChemIDplus:] synonym: "2,4-toluene diisothiocyanate" RELATED [ChEBI:] synonym: "1-methylbenzene-2,4-diisothiocyanate" RELATED [ChEBI:] synonym: "2,4-TITC" RELATED [ChEBI:] synonym: "Isothiocyanic acid, 4-methyl-m-phenylene ester" RELATED [ChemIDplus:] synonym: "Isothiocyanic acid, 2,4-tolylene diester" RELATED [ChemIDplus:] synonym: "4-methyl-m-phenylene diisothiocyanate" RELATED [ChEBI:] synonym: "2,4-diisothiocyanatotoluene" RELATED [ChEBI:] synonym: "C9H6N2S2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNMVCFPMIBOZCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4891-66-1 "CAS Registry Number" xref: CiteXplore:21878336 "PubMed citation" xref: Reaxys:2415812 "Reaxys Registry Number" xref: ChemIDplus:2415812 "Beilstein Registry Number" is_a: CHEBI:63897 relationship: has_role CHEBI:59174 [Term] id: CHEBI:63898 name: toluene 2,6-diisothiocyanate def: "A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring." [] synonym: "1-methylbenzene-2,6-diisothiocyanate" RELATED [ChEBI:] synonym: "2,6-diisothiocyanatotoluene" RELATED [ChEBI:] synonym: "2,6-tolylene diisothiocyanate" RELATED [ChEBI:] synonym: "2,6-TITC" RELATED [ChEBI:] synonym: "1,3-diisothiocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-toluenediisothiocyanate" RELATED [ChEBI:] synonym: "C9H6N2S2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cccc1N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2S2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZXFPXMWSWRZLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2367268 "Reaxys Registry Number" xref: CiteXplore:21878336 "PubMed citation" is_a: CHEBI:63897 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64464 name: 4-isothiocyanatobenzoic acid def: "The isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid." [] synonym: "4-Icba" RELATED [ChemIDplus:] synonym: "4-carboxyphenyl isothiocyanate" RELATED [ChEBI:] synonym: "4-isothiocyanatobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RBEFRYQKJYMLCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2131-62-6 "CAS Registry Number" xref: ChemIDplus:2131-62-6 "CAS Registry Number" xref: Reaxys:2209004 "Reaxys Registry Number" is_a: CHEBI:52221 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64463 [Term] id: CHEBI:35455 name: 1-naphthyl isothiocyanate def: "An isothiocyanate that has formula C11H7NS." [] synonym: "1-Naphthylisothiocyanate" RELATED [ChemIDplus:] synonym: "ANIT" RELATED [ChemIDplus:] synonym: "1-isothiocyanatonaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Naphthyl isothiocyanate" RELATED [ChemIDplus:] synonym: "C11H7NS" RELATED FORMULA [ChEBI:] synonym: "S=C=Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBDOSUUXMYMWQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:637868 "Beilstein Registry Number" xref: ChEMBL:904982 "ChEMBL COMPOUND" xref: ChemIDplus:551-06-4 "CAS Registry Number" is_a: CHEBI:52221 relationship: has_parent_hydride CHEBI:16482 relationship: has_role CHEBI:24852 [Term] id: CHEBI:17484 name: benzyl isothiocyanate alt_id: CHEBI:3054 alt_id: CHEBI:22745 alt_id: CHEBI:13889 def: "An isothiocyanate that has formula C8H7NS." [] synonym: "alpha-isothiocyanatotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Benzylsenfoel" RELATED [NIST Chemistry WebBook:] synonym: "Isothiocyanic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "(isothiocyanatomethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl isothiocyanate" EXACT [KEGG COMPOUND:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "S=C=NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:622-78-6 "CAS Registry Number" xref: ChEMBL:184641 "ChEMBL COMPOUND" xref: ChemIDplus:622-78-6 "CAS Registry Number" xref: Beilstein:386135 "Beilstein Registry Number" xref: KEGG COMPOUND:622-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C03098 "KEGG COMPOUND" is_a: CHEBI:52221 relationship: has_role CHEBI:36047 [Term] id: CHEBI:50534 name: butyl isothiocyanate def: "An isothiocyanate having a butyl group attached to the nitrogen." [] synonym: "BuNCS" RELATED [ChEBI:] synonym: "isothiocyanic acid, butyl ester" RELATED [ChemIDplus:] synonym: "butyl mustard oil" RELATED [ChemIDplus:] synonym: "1-isothiocyanatobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "Butylsenfoel" RELATED [ChEBI:] synonym: "n-butyl isothiocyanate" RELATED [NIST Chemistry WebBook:] synonym: "isothiocyanic acid n-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C5H9NS" RELATED FORMULA [ChEBI:] synonym: "CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIMQQADUEULBSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6716790 "Beilstein Registry Number" xref: CiteXplore:21109004 "PubMed citation" xref: Reaxys:6716790 "Reaxys Registry Number" xref: NIST Chemistry WebBook:592-82-5 "CAS Registry Number" xref: CiteXplore:1774231 "PubMed citation" xref: ChemIDplus:592-82-5 "CAS Registry Number" xref: Gmelin:240184 "Gmelin Registry Number" xref: ChEMBL:1269633 "ChEMBL COMPOUND" is_a: CHEBI:52221 [Term] id: CHEBI:29779 name: isoselenocyanic acid def: "A hydracid that has formula CHNSe." [] synonym: "isoselenocyanic acid" EXACT [IUPAC:] synonym: "HNCSe" RELATED [IUPAC:] synonym: "azanediidoselenidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "[C(NH)Se]" RELATED [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "N=C=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BITXABIVVURDNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1900392 "Beilstein Registry Number" xref: Gmelin:239608 "Gmelin Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29778 relationship: is_conjugate_acid_of CHEBI:29445 is_a: CHEBI:64708 [Term] id: CHEBI:29444 name: isoselenocyanato group synonym: "-NCSe" RELATED [IUPAC:] synonym: "isoselenocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "SeCN-" RELATED [IUPAC:] synonym: "isoselenocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:29779 [Term] id: CHEBI:36833 name: tellurocyanic acid def: "A hydracid that has formula CHNTe." [] synonym: "nitridotellanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "[CN(TeH)]" RELATED [IUPAC:] synonym: "HTeCN" RELATED [IUPAC:] synonym: "tellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "[TeH]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNTe/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1732482 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:36837 relationship: is_tautomer_of CHEBI:36839 is_a: CHEBI:64708 [Term] id: CHEBI:36839 name: isotellurocyanic acid def: "A hydracid that has formula CHNTe." [] synonym: "azanediidotelluridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "[C(NH)Te]" RELATED [IUPAC:] synonym: "HNCTe" RELATED [IUPAC:] synonym: "isotellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "N=C=[Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNTe/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTNSSPRNWCKXFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:36833 relationship: is_conjugate_acid_of CHEBI:36837 [Term] id: CHEBI:36827 name: isotellurocyanato group synonym: "TeCN-" RELATED [IUPAC:] synonym: "isotellurocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isotellurocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "-NCTe" RELATED [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:36839 [Term] id: CHEBI:36856 name: hydrogen isocyanide def: "A hydracid that has formula CHN." [] synonym: "HNC" RELATED [NIST Chemistry WebBook:] synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroisocyanic acid" RELATED [ChEBI:] synonym: "hydrogen isocyanide" EXACT [NIST Chemistry WebBook:] synonym: "HN(+)#C(-)" RELATED [IUPAC:] synonym: "CNH" RELATED [ChEBI:] synonym: "CHN" RELATED FORMULA [ChEBI:] synonym: "[C-]#[NH+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHN/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIUBLANJVAOHHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6914-07-4 "CAS Registry Number" xref: Gmelin:113 "Gmelin Registry Number" xref: Beilstein:2069401 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:18407 relationship: is_conjugate_acid_of CHEBI:17514 [Term] id: CHEBI:36826 name: isocyano group synonym: "isocyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyano" EXACT IUPAC_NAME [IUPAC:] synonym: "-NC" RELATED [IUPAC:] synonym: "CN-" RELATED [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:36856 [Term] id: CHEBI:29813 name: fulminic acid def: "A nitrile oxide that has formula CHNO." [] synonym: "Knallsaeure" RELATED [ChEBI:] synonym: "hydrido(nitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cyanide N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "(methylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "[C(H)NO]" RELATED [IUPAC:] synonym: "[CH(NO)]" RELATED [IUPAC:] synonym: "H-C#NO" RELATED [IUPAC:] synonym: "methylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "formonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrido(oxidonitrato-N)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "fulminic acid" EXACT [NIST Chemistry WebBook:] synonym: "formonitrile-N-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HCNO" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "[H]C#[N+][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:51060-05-0 "CAS Registry Number" xref: Gmelin:772 "Gmelin Registry Number" xref: NIST Chemistry WebBook:506-85-4 "CAS Registry Number" xref: Beilstein:1071209 "Beilstein Registry Number" xref: ChEMBL:407999 "ChEMBL COMPOUND" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29811 is_a: CHEBI:47838 is_a: CHEBI:64708 [Term] id: CHEBI:37140 name: hydrogen halide synonym: "hydrogen halide" EXACT [IUPAC:] synonym: "hydrogen halides" RELATED [ChEBI:] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33405 [Term] id: CHEBI:29228 name: hydrogen fluoride def: "A diatomic molecule containing covalently bonded hydrogen and fluorine atoms." [] synonym: "hydrofluoric acid" RELATED [ChemIDplus:] synonym: "Hydrogenfluorid" RELATED [ChEBI:] synonym: "Fluorwasserstoff" RELATED [ChEBI:] synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorure d'hydrogene" RELATED [ChEBI:] synonym: "fluorane" EXACT IUPAC_NAME [IUPAC:] synonym: "[HF]" RELATED [IUPAC:] synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HF" RELATED [IUPAC:] synonym: "FH" RELATED FORMULA [ChEBI:] synonym: "F[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:795117 "ChEMBL COMPOUND" xref: Gmelin:166 "Gmelin Registry Number" xref: ChemIDplus:7664-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7664-39-3 "CAS Registry Number" is_a: CHEBI:37140 is_a: CHEBI:37176 relationship: is_conjugate_base_of CHEBI:50314 relationship: is_conjugate_acid_of CHEBI:17051 [Term] id: CHEBI:42645 name: fluoro group alt_id: CHEBI:42641 alt_id: CHEBI:30211 synonym: "FLUORO GROUP" EXACT [PDBeChem:] synonym: "fluoro" EXACT IUPAC_NAME [IUPAC:] synonym: "-F" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] xref: PDBeChem:FLO "PDBeChem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:29228 [Term] id: CHEBI:17883 name: hydrogen chloride alt_id: CHEBI:24635 alt_id: CHEBI:13364 alt_id: CHEBI:5590 def: "A diatomic molecule containing covalently bonded hydrogen and chlorine atoms." [] synonym: "chlorure d'hydrogene" RELATED [ChEBI:] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "cloruro de hidrogeno" RELATED [ChEBI:] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorwasserstoff" RELATED [ChEBI:] synonym: "hydrochloric acid" RELATED [ChemIDplus:] synonym: "[HCl]" RELATED [IUPAC:] synonym: "Hydrogenchlorid" RELATED [ChEBI:] synonym: "Wasserstoffchlorid" RELATED [ChEBI:] synonym: "HCl" RELATED [UniProt:] synonym: "HCl" RELATED [KEGG COMPOUND:] synonym: "ClH" RELATED FORMULA [ChEBI:] synonym: "HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:794171 "ChEMBL COMPOUND" xref: Gmelin:322 "Gmelin Registry Number" xref: ChemIDplus:7647-01-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7647-01-0 "CAS Registry Number" xref: KEGG COMPOUND:C01327 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17996 is_a: CHEBI:37140 is_a: CHEBI:37176 relationship: is_conjugate_base_of CHEBI:50315 is_a: CHEBI:23117 [Term] id: CHEBI:47853 name: chloro group alt_id: CHEBI:47328 alt_id: CHEBI:30036 synonym: "CHLORO GROUP" EXACT [PDBeChem:] synonym: "-Cl" RELATED [IUPAC:] synonym: "chloro" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] xref: PDBeChem:CLO "PDBeChem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:17883 [Term] id: CHEBI:47266 name: hydrogen bromide alt_id: CHEBI:29134 alt_id: CHEBI:31673 def: "A diatomic molecule containing covalently bonded hydrogen and bromine atoms." [] synonym: "bromure d'hydrogene" RELATED [ChEBI:] synonym: "[HBr]" RELATED [IUPAC:] synonym: "Bromwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogenbromid" RELATED [ChEBI:] synonym: "hydrogen bromide" EXACT [NIST Chemistry WebBook:] synonym: "bromane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrobromic acid" RELATED [KEGG COMPOUND:] synonym: "HBr" RELATED [KEGG COMPOUND:] synonym: "BrH" RELATED FORMULA [ChemIDplus:] synonym: "HBr" RELATED FORMULA [KEGG COMPOUND:] synonym: "Br[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793811 "ChEMBL COMPOUND" xref: Gmelin:620 "Gmelin Registry Number" xref: ChemIDplus:10035-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10035-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C13645 "KEGG COMPOUND" xref: KEGG COMPOUND:10035-10-6 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:50316 relationship: is_conjugate_acid_of CHEBI:15858 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:47265 name: bromo group synonym: "bromo" EXACT IUPAC_NAME [IUPAC:] synonym: "-Br" RELATED [IUPAC:] synonym: "BROMO GROUP" EXACT [PDBeChem:] synonym: "bromo group" EXACT [UniProt:] synonym: "Br" RELATED FORMULA [ChEBI:] xref: PDBeChem:BRO "PDBeChem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:47266 [Term] id: CHEBI:43451 name: hydrogen iodide alt_id: CHEBI:5591 def: "A diatomic molecule containing covalently bonded hydrogen and iodine atoms." [] synonym: "Iodwasserstoff" RELATED [ChEBI:] synonym: "Hydrogeniodid" RELATED [ChEBI:] synonym: "iodure d'hydrogene" RELATED [ChEBI:] synonym: "Wasserstoffiodid" RELATED [ChEBI:] synonym: "Jodwasserstoff" RELATED [ChEBI:] synonym: "[HI]" RELATED [IUPAC:] synonym: "HI" RELATED [KEGG COMPOUND:] synonym: "hydroiodic acid" RELATED [ChemIDplus:] synonym: "iodidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HI" RELATED [IUPAC:] synonym: "iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydriodic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "HI" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "I[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:814 "Gmelin Registry Number" xref: ChEMBL:795900 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:10034-85-2 "CAS Registry Number" xref: ChemIDplus:10034-85-2 "CAS Registry Number" xref: KEGG COMPOUND:C05590 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:50317 relationship: is_conjugate_acid_of CHEBI:16382 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:43448 name: iodo group synonym: "IODO GROUP" EXACT [PDBeChem:] synonym: "iodo" EXACT IUPAC_NAME [IUPAC:] synonym: "-I" RELATED [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] xref: PDBeChem:IDO "PDBeChem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:43451 [Term] id: CHEBI:30418 name: hydrogen astatide def: "An astatine molecular entity that has formula AtH." [] synonym: "astatane" EXACT IUPAC_NAME [IUPAC:] synonym: "HAt" RELATED [IUPAC:] synonym: "hydrogen astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "astatidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "[HAt]" RELATED [IUPAC:] synonym: "AtH" RELATED FORMULA [ChEBI:] synonym: "[At][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AtH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGLQOBBPBPTBQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532398 "Gmelin Registry Number" is_a: CHEBI:37138 relationship: is_conjugate_acid_of CHEBI:30417 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:29427 name: isothiofulminic acid def: "A hydracid that has formula CHNS." [] synonym: "(mercaptonitrilio)methanide" RELATED [ChEBI:] synonym: "[NC(SH)]" RELATED [IUPAC:] synonym: "lambda(2)-methylidenethiohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "carbidosulfanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "(sulfanylnitrilio)methanide" RELATED [ChEBI:] synonym: "HSNC" RELATED [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "S[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKSZCWXNZIXXAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4125050 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29447 relationship: is_tautomer_of CHEBI:29428 is_a: CHEBI:64708 [Term] id: CHEBI:29776 name: carbidoselanidonitrogen def: "A hydracid that has formula CHNSe." [] synonym: "HSeNC" RELATED [IUPAC:] synonym: "[NC(SeH)]" RELATED [IUPAC:] synonym: "carbidoselanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "lambda(2)-methylideneselenohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[SeH][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQFPAPVGYYWOMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29446 relationship: is_tautomer_of CHEBI:29777 is_a: CHEBI:64708 [Term] id: CHEBI:29428 name: thiofulminic acid def: "A nitrile sulfide that has formula CHNS." [] synonym: "hydrido(thionitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "methylidyneazane sulfide" RELATED [ChEBI:] synonym: "[CH(NS)]" RELATED [IUPAC:] synonym: "HCNS" RELATED [IUPAC:] synonym: "(methylidyneammoniumyl)sulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "S=N#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJGUCJCRKUJYAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100534 "Gmelin Registry Number" xref: Beilstein:1900523 "Beilstein Registry Number" is_a: CHEBI:47839 relationship: is_conjugate_acid_of CHEBI:29447 relationship: is_tautomer_of CHEBI:29427 is_a: CHEBI:33405 is_a: CHEBI:64708 [Term] id: CHEBI:29777 name: (methylidyneammoniumyl)selanide def: "A nitrile selenide that has formula CHNSe." [] synonym: "methylidyneazane selenide" RELATED [ChEBI:] synonym: "HCNSe" RELATED [IUPAC:] synonym: "[CH(NSe)]" RELATED [IUPAC:] synonym: "hydrido(selanatonitrato-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "(methylidyneammoniumyl)selanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[Se]=N#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAEXGKUESVJYCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7985835 "Beilstein Registry Number" is_a: CHEBI:47840 is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29776 relationship: is_conjugate_acid_of CHEBI:29446 is_a: CHEBI:64708 [Term] id: CHEBI:49027 name: carbohydrazonic acid def: "A carbohydrazonic acid is an acid in which the carbonyl oxygen atom of the carboxylic acid group has been replaced by =NNH2." [] synonym: "carbohydrazonic acids" RELATED [ChEBI:] synonym: "carbohydrazonic acid" EXACT [ChEBI:] is_a: CHEBI:33405 is_a: CHEBI:35352 [Term] id: CHEBI:48978 name: acetohydrazonic acid def: "A carbohydrazonic acid that has formula C2H6N2O." [] synonym: "ethanehydrazonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "C\\C(O)=N\\N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:2422 is_a: CHEBI:49027 [Term] id: CHEBI:48054 name: acetohydrazonoyl group synonym: "ethanehydrazonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48978 is_a: CHEBI:24433 [Term] id: CHEBI:24651 name: hydroxides def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] is_a: CHEBI:25806 is_a: CHEBI:33608 relationship: has_part CHEBI:43176 is_a: CHEBI:37577 [Term] id: CHEBI:24833 name: oxoacid def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "oxyacids" RELATED [ChEBI:] synonym: "oxacids" RELATED [ChEBI:] synonym: "oxo acid" RELATED [ChEBI:] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxy-acids" RELATED [ChEBI:] synonym: "oxiacids" RELATED [ChEBI:] is_a: CHEBI:24651 relationship: has_role CHEBI:39141 [Term] id: CHEBI:23423 name: pseudohalogen oxoacid is_a: CHEBI:24833 [Term] id: CHEBI:28024 name: cyanic acid alt_id: CHEBI:3968 alt_id: CHEBI:23422 def: "A pseudohalogen oxoacid that has formula CHNO." [] synonym: "Zyansaeure" RELATED [ChEBI:] synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "[C(N)OH]" RELATED [IUPAC:] synonym: "Cyansaeure" RELATED [ChEBI:] synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "HOCN" RELATED [IUPAC:] synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanic acid" EXACT [KEGG COMPOUND:] synonym: "CHNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:420-05-3 "CAS Registry Number" xref: Beilstein:1732479 "Beilstein Registry Number" xref: ChEMBL:743239 "ChEMBL COMPOUND" xref: Gmelin:839 "Gmelin Registry Number" xref: ChemIDplus:420-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C01417 "KEGG COMPOUND" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:420-05-3 "CAS Registry Number" relationship: is_tautomer_of CHEBI:29202 is_a: CHEBI:64708 is_a: CHEBI:23423 relationship: is_conjugate_acid_of CHEBI:29195 [Term] id: CHEBI:23420 name: cyanates def: "Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N." [] synonym: "cyanates" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:28024 is_a: CHEBI:35352 [Term] id: CHEBI:36832 name: cyanate ester def: "Esters of cyanic acid, HOC#N." [] synonym: "cyanate esters" RELATED [ChEBI:] synonym: "cyanate ester" EXACT [ChEBI:] is_a: CHEBI:23420 [Term] id: CHEBI:38903 name: phenyl cyanate def: "A cyanate ester that has formula C7H5NO." [] synonym: "cyanic acid, phenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Phenylcyanat" RELATED [ChEBI:] synonym: "PhOCN" RELATED [ChEBI:] synonym: "phenyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "N#COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWHFDTWZHFRTAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:602121 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1122-85-6 "CAS Registry Number" xref: ChemIDplus:1122-85-6 "CAS Registry Number" xref: Beilstein:507925 "Beilstein Registry Number" is_a: CHEBI:36832 [Term] id: CHEBI:38907 name: methyl cyanate def: "A cyanate ester that has formula C2H3NO." [] synonym: "methylcyanate" RELATED [NIST Chemistry WebBook:] synonym: "MeOCN" RELATED [IUPAC:] synonym: "Methylcyanat" RELATED [ChEBI:] synonym: "methyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "COC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO/c1-4-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYQQWQJCEUMXQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1768-34-9 "CAS Registry Number" xref: ChemIDplus:1768-34-9 "CAS Registry Number" xref: Beilstein:1900736 "Beilstein Registry Number" xref: Gmelin:2431261 "Gmelin Registry Number" is_a: CHEBI:36832 [Term] id: CHEBI:29814 name: isofulminic acid def: "A pseudohalogen oxoacid that has formula CHNO." [] synonym: "CNOH" RELATED [ChEBI:] synonym: "Isoknallsaeure" RELATED [ChEBI:] synonym: "[N(C)OH]" RELATED [IUPAC:] synonym: "carbidohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "lambda(2)-methylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "HONC" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTXBWGUYZNKPMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49027 "Gmelin Registry Number" is_a: CHEBI:23423 relationship: is_conjugate_acid_of CHEBI:29811 is_a: CHEBI:64708 [Term] id: CHEBI:33241 name: oxoacid derivative synonym: "oxoacid derivatives" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:24833 is_a: CHEBI:37577 [Term] id: CHEBI:33424 name: sulfur oxoacid derivative synonym: "sulfur oxoacid derivative" EXACT [ChEBI:] synonym: "sulfur oxoacid derivatives" RELATED [ChEBI:] is_a: CHEBI:33241 is_a: CHEBI:26835 [Term] id: CHEBI:33552 name: sulfonic acid derivative synonym: "sulfonic acid derivative" EXACT [ChEBI:] synonym: "sulfonic acid derivatives" RELATED [ChEBI:] synonym: "derivatives of sulfonic acid" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:29214 is_a: CHEBI:33424 [Term] id: CHEBI:33551 name: organosulfonic acid def: "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon." [] synonym: "organosulfonic acids" RELATED [ChEBI:] synonym: "sulfonic acids" RELATED [ChEBI:] synonym: "HO3SR" RELATED FORMULA [ChEBI:] synonym: "OS([*])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33552 relationship: has_part CHEBI:33249 is_a: CHEBI:33261 relationship: has_part CHEBI:29922 [Term] id: CHEBI:47901 name: alkanesulfonic acid alt_id: CHEBI:33553 alt_id: CHEBI:13809 def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group." [] synonym: "alkanesulfonic acid" EXACT [UniProt:] synonym: "alkanesulfonic acids" RELATED [ChEBI:] synonym: "alkylsulfonic acids" RELATED [ChEBI:] relationship: has_part CHEBI:22323 is_a: CHEBI:33551 [Term] id: CHEBI:60996 name: (2R)-3-sulfopropanediol def: "An alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group." [] synonym: "(2R)-2,3-dihydroxypropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-dihydroxypropane-1-sulfonic acid" RELATED [ChEBI:] synonym: "C3H8O5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPFUJZAAZJXMIP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:60997 [Term] id: CHEBI:1157 name: isethionic acid def: "An alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group." [] synonym: "beta-hydroxyethanesulfonic acid" RELATED [ChEBI:] synonym: "2-hydroxyethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyethylsulfonic acid" RELATED [ChEBI:] synonym: "2-Hydroxyethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyethane-1-sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C2H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1751214 "Reaxys Registry Number" xref: KEGG COMPOUND:C05123 "KEGG COMPOUND" xref: ChemIDplus:107-36-8 "CAS Registry Number" xref: KEGG COMPOUND:107-36-8 "CAS Registry Number" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:61904 [Term] id: CHEBI:42465 name: ethanesulfonic acid def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl." [] synonym: "2-ethanesulfonic acid" RELATED [ChEBI:] synonym: "1-ethanesulfonic acid" RELATED [ChEBI:] synonym: "ETHANESULFONIC ACID" EXACT [PDBeChem:] synonym: "ethylsulphonic acid" RELATED [ChEBI:] synonym: "ethane sulphonic acid" RELATED [ChEBI:] synonym: "ethylsulfonic acid" RELATED [ChEBI:] synonym: "ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethanesulphonic acid" RELATED [ChemIDplus:] synonym: "C2H6O3S" RELATED FORMULA [ChEBI:] synonym: "CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16676332 "PubMed citation" xref: Reaxys:1743071 "Reaxys Registry Number" xref: ChemIDplus:594-45-6 "CAS Registry Number" xref: PDBeChem:ESA "PDBeChem" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:61909 [Term] id: CHEBI:61958 name: butane-1-sulfonic acid def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl." [] synonym: "n-butane-1-sulfonic acid" RELATED [ChEBI:] synonym: "1-Butanesulfonic acid" RELATED [ChemIDplus:] synonym: "n-butane sulfonic acid" RELATED [ChEBI:] synonym: "butane sulfonic acid" RELATED [ChEBI:] synonym: "butanesulfonic acid" RELATED [ChEBI:] synonym: "Butane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "n-butanesulphonic acid" RELATED [ChEBI:] synonym: "C4H10O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1749086 "Reaxys Registry Number" xref: ChemIDplus:2386-47-2 "CAS Registry Number" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:61911 [Term] id: CHEBI:62079 name: propane-2-sulphonic acid def: "An alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group." [] synonym: "2-propanesulfonic acid" RELATED [ChEBI:] synonym: "propane-2-sulphonic acid" EXACT [ChemIDplus:] synonym: "isopropylsulfonic acid" RELATED [ChEBI:] synonym: "propane-2-sulphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropanesulfonic acid" RELATED [ChEBI:] synonym: "C3H8O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDXKIMMSFCCFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14159-48-9 "CAS Registry Number" xref: Reaxys:1747486 "Reaxys Registry Number" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:62080 [Term] id: CHEBI:27376 name: methanesulfonic acid alt_id: CHEBI:6813 def: "An alkanesulfonic acid that has formula CH4O3S." [] synonym: "methylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Methansulfonsaeure" RELATED [ChEBI:] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methanesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-75-2 "CAS Registry Number" xref: Gmelin:1681 "Gmelin Registry Number" xref: Beilstein:1446024 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C11145 "KEGG COMPOUND" xref: KEGG COMPOUND:75-75-2 "CAS Registry Number" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:25224 is_a: CHEBI:64708 [Term] id: CHEBI:48544 name: methanesulfonates def: "Esters or salts of methanesulfonic acid." [] relationship: has_functional_parent CHEBI:27376 is_a: CHEBI:33261 [Term] id: CHEBI:25223 name: methanesulfonate ester is_a: CHEBI:48544 [Term] id: CHEBI:19508 name: 2-chloroethyl methanesulfonate relationship: has_role CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:36683 [Term] id: CHEBI:19579 name: 2-fluoroethyl methanesulfonate relationship: has_role CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:37143 [Term] id: CHEBI:23994 name: ethyl methanesulfonate is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:25255 name: methyl methanesulfonate def: "A methanesulfonate ester that has formula C2H6O3S." [] synonym: "Methyl mesylate" RELATED [ChemIDplus:] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus:] synonym: "CB1540" RELATED [ChEBI:] synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus:] synonym: "methyl methanesulfonate" EXACT [ChEBI:] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "MMS" RELATED [ChEBI:] synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:] synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBABOKRGFJTBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:238027 "ChEMBL COMPOUND" xref: ChemIDplus:66-27-3 "CAS Registry Number" is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:28901 name: busulfan alt_id: CHEBI:3225 alt_id: CHEBI:18936 def: "A methanesulfonate ester that has formula C6H14O6S2." [] synonym: "1,4-Dimesyloxybutane" RELATED [ChemIDplus:] synonym: "Busulfan" EXACT [KEGG DRUG:] synonym: "1,4-Butanediol dimethanesulfonate" RELATED [ChemIDplus:] synonym: "1,4-Bis(methanesulfonoxy)butane" RELATED [ChemIDplus:] synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dimethanesulfonoxybutane" RELATED [ChemIDplus:] synonym: "Myleran (TN)" RELATED [KEGG DRUG:] synonym: "Tetramethylene bis(methanesulfonate)" RELATED [ChemIDplus:] synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1791786 "Beilstein Registry Number" xref: ChEMBL:156644 "ChEMBL COMPOUND" xref: Wikipedia:Busulfan "Wikipedia" xref: KEGG DRUG:55-98-1 "CAS Registry Number" xref: KEGG DRUG:D00248 "KEGG DRUG" xref: ChemIDplus:55-98-1 "CAS Registry Number" is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:18935 name: hex-3-yne-2,5-diyl bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:18934 name: hexane-2,5-diyl bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:59145 name: 3-mesyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-5,5-dimethyl-3-[[(methylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl methanesulfonate" RELATED [ChEBI:] synonym: "3-[(mesyloxy)methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(C)(=O)=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JISQVVRQGZOKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:25223 [Term] id: CHEBI:61541 name: 3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[(1-mesyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O5S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDYOCZNEUHOZBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:25223 [Term] id: CHEBI:43043 name: hexadecane-1-sulfonic acid alt_id: CHEBI:32912 alt_id: CHEBI:43039 def: "An alkanesulfonic acid that has formula C16H34O3S." [] synonym: "1-hexadecanesulfonic acid" RELATED [ChemIDplus:] synonym: "hexadecane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cetylsulfonic acid" RELATED [ChemIDplus:] synonym: "hexadecane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "1-HEXADECANOSULFONIC ACID" RELATED [PDBeChem:] synonym: "C16H34O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:782260 "ChEMBL COMPOUND" xref: Beilstein:1789439 "Beilstein Registry Number" xref: ChemIDplus:6140-88-1 "CAS Registry Number" xref: PDBeChem:HDS "PDBeChem" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:32913 [Term] id: CHEBI:43275 name: hexadecane-1-sulfonyl fluoride alt_id: CHEBI:43273 alt_id: CHEBI:32911 def: "An acyl fluoride that has formula C16H33FO2S." [] synonym: "1-HEXADECYLSULFONYL FLUORIDE" RELATED [PDBeChem:] synonym: "hexadecane-1-sulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "1-hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "C16H33FO2S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVFMUVBIHIZAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:254097 "ChEMBL COMPOUND" xref: PDBeChem:HSF "PDBeChem" xref: Beilstein:4411921 "Beilstein Registry Number" xref: ChemIDplus:86855-26-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:43043 is_a: CHEBI:38110 [Term] id: CHEBI:534 name: 1,4-bis(2-ethylhexyl) sulfosuccinate relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36181 is_a: CHEBI:47901 [Term] id: CHEBI:38112 name: phenylmethanesulfonic acid is_a: CHEBI:47901 [Term] id: CHEBI:8102 name: phenylmethanesulfonyl fluoride def: "An acyl fluoride that has formula C7H7FO2S." [] synonym: "Benzenemethanesulfonyl fluoride" RELATED [KEGG COMPOUND:] synonym: "alpha-toluenesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "PMSF" RELATED [KEGG COMPOUND:] synonym: "alpha-toluenesulphonyl fluoride" RELATED [ChemIDplus:] synonym: "phenylmethanesulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylmethanesulfonyl fluoride" EXACT [KEGG COMPOUND:] synonym: "phenylmethylsulfonyl fluoride" RELATED [ChemIDplus:] synonym: "C7H7FO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "FS(=O)(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBYRMVIVWMBXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:329-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C06747 "KEGG COMPOUND" xref: ChemIDplus:329-98-6 "CAS Registry Number" xref: ChemIDplus:2088311 "Beilstein Registry Number" xref: ChEMBL:418453 "ChEMBL COMPOUND" is_a: CHEBI:38110 relationship: has_functional_parent CHEBI:38112 [Term] id: CHEBI:33555 name: arenesulfonic acid def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group." [] synonym: "arylsulfonic acid" RELATED [ChEBI:] synonym: "arenesulfonic acids" RELATED [ChEBI:] synonym: "arylsulfonic acids" RELATED [ChEBI:] relationship: has_part CHEBI:33338 is_a: CHEBI:33551 [Term] id: CHEBI:36336 name: naphthalenesulfonic acid synonym: "naphthalenesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:25477 is_a: CHEBI:33555 [Term] id: CHEBI:44229 name: naphthalene-2-sulfonic acid alt_id: CHEBI:44225 alt_id: CHEBI:30894 def: "A naphthalenesulfonic acid that has formula C10H8O3S." [] synonym: "2-NAPHTHALENESULFONIC ACID" RELATED [PDBeChem:] synonym: "naphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "beta-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "2-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "C10H8O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NAS "PDBeChem" xref: Beilstein:1955756 "Beilstein Registry Number" xref: Gmelin:83920 "Gmelin Registry Number" xref: ChemIDplus:120-18-3 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30895 name: naphthalene-1-sulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O3S." [] synonym: "1-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthalenesulfonic acid" RELATED [ChEBI:] synonym: "naphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=PSZYNBSKGUBXEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:741568 "ChEMBL COMPOUND" xref: Beilstein:2099069 "Beilstein Registry Number" xref: ChemIDplus:85-47-2 "CAS Registry Number" xref: Gmelin:366290 "Gmelin Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:41070 name: naphthalene-2,6-disulfonic acid alt_id: CHEBI:30893 alt_id: CHEBI:41068 def: "A naphthalenesulfonic acid that has formula C10H8O6S2." [] synonym: "naphthalene-2,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2,6-disulphonic acid" RELATED [ChemIDplus:] synonym: "Ebert-Merz beta-acid" RELATED [ChemIDplus:] synonym: "NAPHTHALENE-2,6-DISULFONIC ACID" EXACT [PDBeChem:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=FITZJYAVATZPMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:780820 "ChEMBL COMPOUND" xref: Gmelin:1831721 "Gmelin Registry Number" xref: ChemIDplus:581-75-9 "CAS Registry Number" xref: Beilstein:2221088 "Beilstein Registry Number" xref: PDBeChem:BIH "PDBeChem" is_a: CHEBI:36336 [Term] id: CHEBI:30898 name: naphthalene-2,7-disulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O6S2." [] synonym: "naphthalene-2,7-disulphonic acid" RELATED [ChemIDplus:] synonym: "2,7-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "Ebert-Merz alpha-acid" RELATED [ChEBI:] synonym: "naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=VILFVXYKHXVYAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2221087 "Beilstein Registry Number" xref: ChemIDplus:92-41-1 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30891 name: naphthalene-1,6-disulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O6S2." [] synonym: "1,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-1,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2c(cccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEWDOWUUTBCVJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2662632 "Beilstein Registry Number" xref: ChemIDplus:525-37-1 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30890 name: naphthalene-1,5-disulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O6S2." [] synonym: "naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Armstrong's acid" RELATED [ChemIDplus:] synonym: "1,5-naphthalenedisulfonic acid" RELATED [ChEBI:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGVFVZDVNBPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81-04-9 "CAS Registry Number" xref: Gmelin:1786194 "Gmelin Registry Number" xref: Beilstein:619838 "Beilstein Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:32916 name: naphthalene-1,3,6-trisulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O9S3." [] synonym: "1,3,6-naphthalenetrisulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-1,3,6-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,6-trisulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2710027 "Beilstein Registry Number" xref: ChEMBL:741656 "ChEMBL COMPOUND" xref: ChemIDplus:86-66-8 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:36334 name: naphthalene-1,3,5-trisulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O9S3." [] synonym: "naphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,5-trisulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=INMHJULHWVWVFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6654-64-4 "CAS Registry Number" xref: Beilstein:2677842 "Beilstein Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:45906 name: suramin alt_id: CHEBI:45904 alt_id: CHEBI:9363 def: "A naphthalenesulfonic acid that has formula C51H40N6O23S6." [] synonym: "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID" RELATED [PDBeChem:] synonym: "8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphuride" RELATED [ChemIDplus:] synonym: "Naganol" RELATED [ChemIDplus:] synonym: "Belganyl" RELATED [ChemIDplus:] synonym: "Suramin" EXACT [KEGG COMPOUND:] synonym: "C51H40N6O23S6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)" RELATED InChI [ChEBI:] synonym: "InChIKey=FIAFUQMPZJWCLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:129061 "ChEMBL COMPOUND" xref: PDBeChem:SVR "PDBeChem" xref: Beilstein:8185304 "Beilstein Registry Number" xref: KEGG COMPOUND:C07974 "KEGG COMPOUND" xref: ChemIDplus:145-63-1 "CAS Registry Number" xref: ChemIDplus:3230873 "Beilstein Registry Number" xref: KEGG COMPOUND:145-63-1 "CAS Registry Number" relationship: has_role CHEBI:35444 relationship: has_role CHEBI:36335 is_a: CHEBI:36336 relationship: has_functional_parent CHEBI:36334 [Term] id: CHEBI:19024 name: 4-amino-3-hydroxynaphthalene-1-sulfonic acid def: "An aminonaphthalene that has formula C10H9NO4S." [] synonym: "1-amino-2-naphthol-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "1-amino-4-sulfo-2-naphthol" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxynaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxynaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO4S" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=RXCMFQDTWCCLBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2697469 "Beilstein Registry Number" xref: ChemIDplus:116-63-2 "CAS Registry Number" xref: Gmelin:241697 "Gmelin Registry Number" xref: NIST Chemistry WebBook:116-63-2 "CAS Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:36336 is_a: CHEBI:38034 relationship: has_functional_parent CHEBI:10432 [Term] id: CHEBI:1751 name: chromotropic acid def: "A naphthalenediol that has formula C10H8O8S2." [] synonym: "Chromotropic acid" EXACT [KEGG COMPOUND:] synonym: "4,5-Dihydroxynaphthalene-2,7-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "4,5-dihydroxynaphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVXFWDLRHCZEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148-25-4 "CAS Registry Number" xref: Beilstein:1827764 "Beilstein Registry Number" xref: ChEMBL:341009 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11323 "KEGG COMPOUND" xref: KEGG COMPOUND:148-25-4 "CAS Registry Number" is_a: CHEBI:36336 is_a: CHEBI:23783 relationship: has_role CHEBI:47867 [Term] id: CHEBI:39708 name: 8-anilinonaphthalene-1-sulfonic acid alt_id: CHEBI:2309 alt_id: CHEBI:39697 def: "An aminonaphthalene that has formula C16H13NO3S." [] synonym: "1-anilino-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "8-anilinonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-anilinonaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "8-Anilino-1-naphthalene sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "ANS" RELATED [KEGG COMPOUND:] synonym: "1-(phenylamino)-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "1-Anilino-8-naphthalenesulfonate" RELATED [KEGG COMPOUND:] synonym: "1-ANILINO-8-NAPHTHALENE SULFONATE" RELATED [PDBeChem:] synonym: "C16H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:150778 "ChEMBL COMPOUND" xref: Beilstein:1843887 "Beilstein Registry Number" xref: KEGG COMPOUND:C11326 "KEGG COMPOUND" xref: KEGG COMPOUND:82-76-8 "CAS Registry Number" xref: ChemIDplus:82-76-8 "CAS Registry Number" xref: PDBeChem:2AN "PDBeChem" is_a: CHEBI:38034 is_a: CHEBI:36336 [Term] id: CHEBI:38210 name: aminonaphthalenesulfonic acid def: "A naphthalenesulfonic acid having at least one amino substituent." [] synonym: "aminonaphthalenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:36336 is_a: CHEBI:38034 [Term] id: CHEBI:20700 name: 6-aminonaphthalene-2-sulfonic acid def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "Broenner-Saeure" RELATED [ChEBI:] synonym: "6-amino-2-naphthalenesulfonic acid" RELATED [UM-BBD:] synonym: "2-naphthylamine-6-sulfonic acid" RELATED [ChemIDplus:] synonym: "Broenner's acid" RELATED [ChEBI:] synonym: "6-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "2-amino-6-sulfonaphthalene" RELATED [ChemIDplus:] synonym: "6-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "6-naphthylamine-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEMRCUIXRUXGJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0733 "UM-BBD compID" xref: ChemIDplus:93-00-5 "CAS Registry Number" xref: Beilstein:647859 "Beilstein Registry Number" is_a: CHEBI:38210 [Term] id: CHEBI:44188 name: 5-aminonaphthalene-2-sulfonic acid alt_id: CHEBI:44186 alt_id: CHEBI:38212 def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "5-AMINO-NAPHTALENE-2-MONOSULFONATE" RELATED [PDBeChem:] synonym: "5-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "1-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cleve's beta-acid" RELATED [NIST Chemistry WebBook:] synonym: "5-naphthylamine-2-sulfonic acid" RELATED [ChemIDplus:] synonym: "1,6-Cleve's acid" RELATED [ChemIDplus:] synonym: "5-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2cc(ccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:796928 "ChEMBL COMPOUND" xref: PDBeChem:N2M "PDBeChem" xref: ChemIDplus:1819887 "Beilstein Registry Number" xref: NIST Chemistry WebBook:119-79-9 "CAS Registry Number" xref: ChemIDplus:119-79-9 "CAS Registry Number" is_a: CHEBI:38210 [Term] id: CHEBI:38219 name: naphthionic acid def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "Piria-Saeure" RELATED [ChEBI:] synonym: "4-Aminonaphthalin-1-sulfonsaeure" RELATED [ChEBI:] synonym: "4-amino-1-naphthalene sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthionic acid" EXACT [ChemIDplus:] synonym: "1-naphthylamine-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "4-aminonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthylamine-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Piria's acid" RELATED [ChemIDplus:] synonym: "alpha-naphthylamine-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Naphthionsaeure" RELATED [ChEBI:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZRRZAVMCAKEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:84-86-6 "CAS Registry Number" xref: ChEMBL:194719 "ChEMBL COMPOUND" xref: ChemIDplus:84-86-6 "CAS Registry Number" xref: Gmelin:241888 "Gmelin Registry Number" xref: Beilstein:1971299 "Beilstein Registry Number" is_a: CHEBI:38210 [Term] id: CHEBI:40594 name: 5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups." [] synonym: "AED" RELATED [ChEBI:] synonym: "5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Aedans" RELATED [ChemIDplus:] synonym: "5-((2-(acetylamino)ethyl)amino)-1-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "5-{[2-(acetylamino)ethyl]amino}naphthalene-1-sulfonic acid" RELATED [PDBeChem:] synonym: "5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE" RELATED [PDBeChem:] synonym: "N-acetyl-N'-(5-sulfonic-1-naphthyl) ethylene diamine" RELATED [ChEBI:] synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBZFLXJHAMMUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2760789 "Beilstein Registry Number" xref: CiteXplore:6180015 "PubMed citation" xref: ChemIDplus:50402-62-5 "CAS Registry Number" xref: PDBeChem:AEN "PDBeChem" is_a: CHEBI:38210 relationship: has_role CHEBI:39442 [Term] id: CHEBI:58984 name: 5-\{[2-(iodoacetamido)ethyl]amino\}naphthalene-1-sulfonic acid def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups." [] synonym: "1,5-I-Aedans" RELATED [ChemIDplus:] synonym: "IAEDANS" RELATED [ChEBI:] synonym: "I-AED" RELATED [ChEBI:] synonym: "5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-iodoacetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChEBI:] synonym: "N-iodoacetyl-N'-(5-sulfonic-1-napthyl)ethylene-diamine" RELATED [ChEBI:] synonym: "N-(Iodoacetylaminoethyl)-5-naphthylamine-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "C14H15IN2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMERMCRYYFRELX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3155458 "PubMed citation" xref: Beilstein:3004454 "Beilstein Registry Number" xref: ChemIDplus:36930-63-9 "CAS Registry Number" is_a: CHEBI:38210 relationship: has_role CHEBI:39442 [Term] id: CHEBI:38217 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) alt_id: CHEBI:291121 def: "A naphthalenesulfonic acid that has formula C32H24N6O6S2." [] synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "congo red" RELATED [ChEMBL:] synonym: "C32H24N6O6S2" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHIDKQMGIGARX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:287844 "Gmelin Registry Number" xref: Beilstein:741249 "Beilstein Registry Number" is_a: CHEBI:36336 relationship: is_conjugate_acid_of CHEBI:38216 [Term] id: CHEBI:45957 name: 2-(acetylamino)naphthalene-1,5-disulfonic acid def: "A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position." [] synonym: "2-acetamidonaphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO7S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=WGOQGHNONXFNJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1C5C "PDB" xref: CiteXplore:11183784 "PubMed citation" is_a: CHEBI:36336 relationship: has_role CHEBI:53000 [Term] id: CHEBI:156539 name: 8-Phenylamino-naphthalene-1-sulfonic acid anion is_a: CHEBI:38034 is_a: CHEBI:36336 [Term] id: CHEBI:27849 name: toluene-4-sulfonic acid alt_id: CHEBI:46028 alt_id: CHEBI:9625 def: "A toluene that has formula C7H8O3S." [] synonym: "4-toluenesulfonic acid" RELATED [ChemIDplus:] synonym: "p-tolylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methylphenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Toluen-4-sulfonsaeure" RELATED [ChEBI:] synonym: "p-toluenesulfonic acid" RELATED [ChEBI:] synonym: "toluene-4-sulfonic acid" EXACT [NIST Chemistry WebBook:] synonym: "p-toluenesulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-methylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methylbenzenesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "tosylic acid" RELATED [NIST Chemistry WebBook:] synonym: "PARA-TOLUENE SULFONATE" RELATED [PDBeChem:] synonym: "Toluene-4-sulfonate" RELATED [KEGG COMPOUND:] synonym: "C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:666779 "ChEMBL COMPOUND" xref: Beilstein:472690 "Beilstein Registry Number" xref: NIST Chemistry WebBook:104-15-4 "CAS Registry Number" xref: ChemIDplus:104-15-4 "CAS Registry Number" xref: Gmelin:3279 "Gmelin Registry Number" xref: PDBeChem:TSU "PDBeChem" xref: KEGG COMPOUND:C06677 "KEGG COMPOUND" xref: KEGG COMPOUND:104-15-4 "CAS Registry Number" is_a: CHEBI:27024 relationship: is_conjugate_acid_of CHEBI:27023 is_a: CHEBI:33555 [Term] id: CHEBI:51094 name: tosyl group def: "A group, usually derived from the compound 4-toluenesulfonyl chloride, which forms esters and amides of toluenesulfonic acid; often used as a protecting group for alcohols and amines in organic synthesis reactions." [] synonym: "p-tolylsulfonyl" RELATED [ChEBI:] synonym: "(4-methylphenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ts group" RELATED [ChEBI:] synonym: "p-tolylsulfonyl group" RELATED [ChEBI:] synonym: "(4-methylphenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O2S" RELATED FORMULA [ChEBI:] xref: CiteXplore:13867017 "PubMed citation" is_a: CHEBI:51100 relationship: has_role CHEBI:51087 relationship: is_substituent_group_from CHEBI:27849 [Term] id: CHEBI:34663 name: 4,4'-dinitrostilbene-2,2'-disulfonic acid def: "An arenesulfonic acid that has formula C14H10N2O10S2." [] synonym: "2,2'-(1,2-ethenediyl)bis(5-nitrobenzenesulfonic acid)" RELATED [ChemIDplus:] synonym: "5,5'-dinitro-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dinitro-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "dinitrostilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "DNDS" RELATED [KEGG COMPOUND:] synonym: "4,4'-Dinitrostilbene-2,2'-disulfonic acid" EXACT [KEGG COMPOUND:] synonym: "C14H10N2O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13706 "KEGG COMPOUND" xref: Beilstein:2794486 "Beilstein Registry Number" xref: ChemIDplus:128-42-7 "CAS Registry Number" is_a: CHEBI:33555 [Term] id: CHEBI:36662 name: 4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." [] synonym: "2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-dinitro-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2956867 "Beilstein Registry Number" is_a: CHEBI:34663 [Term] id: CHEBI:36663 name: 4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." [] synonym: "5,5'-dinitro-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2956866 "Beilstein Registry Number" is_a: CHEBI:34663 [Term] id: CHEBI:36511 name: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid def: "An arenesulfonic acid that has formula C16H10N2O6S4." [] synonym: "5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6543839 "Beilstein Registry Number" is_a: CHEBI:33555 [Term] id: CHEBI:4286 name: 4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." [] synonym: "DIDS" RELATED [KEGG COMPOUND:] synonym: "2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C16H10N2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5385887 "Beilstein Registry Number" xref: KEGG COMPOUND:53005-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C11591 "KEGG COMPOUND" xref: ChemIDplus:53005-05-3 "CAS Registry Number" xref: ChEMBL:743687 "ChEMBL COMPOUND" is_a: CHEBI:36511 [Term] id: CHEBI:36512 name: 4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." [] synonym: "5,5'-diisothiocyanato-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9012376 "Beilstein Registry Number" is_a: CHEBI:36511 [Term] id: CHEBI:18312 name: 4-(hydroxymethyl)benzenesulfonic acid alt_id: CHEBI:20298 alt_id: CHEBI:1937 def: "An arenesulfonic acid that has formula C7H8O4S." [] synonym: "4-(hydroxymethyl)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfobenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "4-(Hydroxymethyl)benzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "C7H8O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQVMHASNBSOOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:561215 "Gmelin Registry Number" xref: Beilstein:3605659 "Beilstein Registry Number" xref: KEGG COMPOUND:C06678 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11944 is_a: CHEBI:33555 [Term] id: CHEBI:18256 name: 4-formylbenzenesulfonic acid alt_id: CHEBI:20366 alt_id: CHEBI:1935 def: "An arenesulfonic acid that has formula C7H6O4S." [] synonym: "4-formylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-formylbenzenesulphonic acid" RELATED [ChemIDplus:] synonym: "4-Formylbenzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "4-Sulfobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2718823 "Beilstein Registry Number" xref: ChemIDplus:5363-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C06679 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11987 is_a: CHEBI:33555 [Term] id: CHEBI:26826 name: dihydroxybenzenesulfonic acid is_a: CHEBI:33566 is_a: CHEBI:33555 [Term] id: CHEBI:27758 name: 3,4-dihydroxybenzenesulfonic acid alt_id: CHEBI:1938 def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." [] synonym: "3,4-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPDITOEDOAWRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2099722 "Beilstein Registry Number" xref: ChemIDplus:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C06674 "KEGG COMPOUND" is_a: CHEBI:26826 relationship: is_conjugate_acid_of CHEBI:20478 [Term] id: CHEBI:27802 name: 2,3-dihydroxybenzenesulfonic acid alt_id: CHEBI:1666 def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." [] synonym: "2,3-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYDKJOUEPFKMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3271483 "Beilstein Registry Number" xref: KEGG COMPOUND:C06336 "KEGG COMPOUND" is_a: CHEBI:26826 relationship: is_conjugate_acid_of CHEBI:33565 [Term] id: CHEBI:26825 name: sulfobenzoic acid synonym: "sulfobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:33555 [Term] id: CHEBI:30789 name: 4-sulfobenzoic acid alt_id: CHEBI:20477 alt_id: CHEBI:1936 def: "A sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship." [] synonym: "4-sulphobenzoic acid" RELATED [ChEBI:] synonym: "HO3S-C6H4-COOH" RELATED [ChEBI:] synonym: "4-sulfobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-sulfobenzoic acid" RELATED [ChemIDplus:] synonym: "para-sulfobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1524793 "Gmelin Registry Number" xref: Reaxys:2212420 "Reaxys Registry Number" xref: Beilstein:2212420 "Beilstein Registry Number" xref: ChemIDplus:636-78-2 "CAS Registry Number" xref: KEGG COMPOUND:636-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C02236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:16309 is_a: CHEBI:26825 relationship: is_conjugate_acid_of CHEBI:20476 [Term] id: CHEBI:33206 name: p-chloromercuribenzenesulfonic acid def: "An arylmercury compound that has formula C6H5ClHgO3S." [] synonym: "PCMBS" RELATED [ChemIDplus:] synonym: "chloro(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloromercuribenzenesulfonate" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzenesulfonic acid" RELATED [ChEBI:] synonym: "C6H5ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEBDPRHFAWOND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:554-77-8 "CAS Registry Number" is_a: CHEBI:22648 relationship: is_conjugate_acid_of CHEBI:33207 is_a: CHEBI:33555 [Term] id: CHEBI:49823 name: p-mercuribenzenesulfonic acid alt_id: CHEBI:33205 alt_id: CHEBI:49822 def: "An arylmercury compound that has formula C6H5HgO3S." [] synonym: "(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "PMBS" RELATED [ChEBI:] synonym: "PARA-MERCURY-BENZENESULFONIC ACID" RELATED [PDBeChem:] synonym: "C6H5HgO3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAOIKIZSJJTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PMB "PDBeChem" is_a: CHEBI:22648 is_a: CHEBI:33555 [Term] id: CHEBI:34991 name: 5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix[4]arene def: "A substituted calixarene that has formula C32H32O16S4." [] synonym: "25,26,27,28-tetramethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene" RELATED [KEGG COMPOUND:] synonym: "TS-TM-calix(4)arene" RELATED [KEGG COMPOUND:] synonym: "C32H32O16S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)" RELATED InChI [ChEBI:] synonym: "InChIKey=MAEQQHLPBNHRBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13704 "KEGG COMPOUND" is_a: CHEBI:33555 is_a: CHEBI:51200 [Term] id: CHEBI:32354 name: 4-hydroxybenzenesulfonic acid def: "An arenesulfonic acid that has formula C6H6O4S." [] synonym: "Hydroxybenzene-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxybenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-Sulfophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfocarbolic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxybenzenesulfonic acid" RELATED [ChEBI:] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FEPBITJSIHRMRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12849 "KEGG COMPOUND" xref: ChEMBL:922541 "ChEMBL COMPOUND" xref: Beilstein:1869034 "Beilstein Registry Number" xref: KEGG COMPOUND:98-67-9 "CAS Registry Number" xref: NIST Chemistry WebBook:98-67-9 "CAS Registry Number" is_a: CHEBI:33555 [Term] id: CHEBI:38678 name: 4-hydroxy-N,N-dimethylbenzenesulfonamide def: "A sulfonamide that has formula C8H11NO3S." [] synonym: "p-(N,N-Dimethylsulfamoyl)phenol" RELATED [ChemIDplus:] synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylsulfamoylphenol" RELATED [ChemIDplus:] synonym: "C8H11NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)S(=O)(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYBMFOQKJJJCPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2103901 "Beilstein Registry Number" xref: ChemIDplus:15020-57-2 "CAS Registry Number" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:32354 [Term] id: CHEBI:38677 name: famphur def: "An organothiophosphate insecticide that has formula C10H16NO5PS2." [] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Famophos" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16NO5PS2" RELATED FORMULA [ChEBI:] synonym: "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JISACBWYRJHSMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:52-85-7 "CAS Registry Number" xref: ChemIDplus:52-85-7 "CAS Registry Number" xref: ChEMBL:1049171 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:35443 relationship: has_functional_parent CHEBI:38678 [Term] id: CHEBI:53063 name: 2,4,6-trinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 6-positions." [] synonym: "Picryl sulfonic acid" RELATED [ChemIDplus:] synonym: "TNBS" RELATED [ChEBI:] synonym: "2,4,6-Trinitrobenzenesulfonic acid" EXACT [ChemIDplus:] synonym: "2,4,6-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trinitrobenzenesulfonic acid" RELATED [ChemIDplus:] synonym: "picrylsulfonic acid" RELATED [ChEBI:] synonym: "2,4,6-Trinitrobenzene-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=NHJVRSWLHSJWIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:572358 "Reaxys Registry Number" xref: Beilstein:572358 "Beilstein Registry Number" xref: Gmelin:1051138 "Gmelin Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: ChemIDplus:2508-19-2 "CAS Registry Number" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: CiteXplore:11033063 "PubMed citation" xref: Wikipedia:2\,4\,6-Trinitrobenzenesulfonic_acid "Wikipedia" xref: CiteXplore:16675348 "PubMed citation" xref: CiteXplore:7843258 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:33555 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:63490 relationship: has_role CHEBI:33893 [Term] id: CHEBI:53070 name: 2,4-dinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with two nitro substituents in the 2- and 4-positions." [] synonym: "DNBS" RELATED [ChEBI:] synonym: "2,4-Dinitrobenzenesulphonic acid" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzenesulfonic acid" EXACT [ChemIDplus:] synonym: "dinitrobenzenesulfonic acid" RELATED [ChEBI:] synonym: "C6H4N2O7S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15307184 "PubMed citation" xref: ChemIDplus:89-02-1 "CAS Registry Number" xref: CiteXplore:8466279 "PubMed citation" xref: Gmelin:5198 "Gmelin Registry Number" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:11739495 "PubMed citation" xref: NIST Chemistry WebBook:89-02-1 "CAS Registry Number" xref: Beilstein:2147447 "Beilstein Registry Number" is_a: CHEBI:33555 is_a: CHEBI:35716 relationship: is_conjugate_acid_of CHEBI:53069 [Term] id: CHEBI:53506 name: 2,4,5-trinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 5-positions." [] synonym: "TNBS" RELATED [ChEBI:] synonym: "2,4,5-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=HUPDIVYMUZMPMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9326394 "PubMed citation" xref: Beilstein:2775827 "Beilstein Registry Number" is_a: CHEBI:33555 is_a: CHEBI:35716 [Term] id: CHEBI:63934 name: bathocuproine disulfonic acid def: "A phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7." [] synonym: "Bathocuproinedisulphonic acid" RELATED [ChemIDplus:] synonym: "4,4'-(2,9-dimethyl-1,10-phenanthroline-4,7-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bathocuproine disulfonate" RELATED [ChemIDplus:] synonym: "Bathocuproine sulfonate" RELATED [ChemIDplus:] synonym: "C26H20N2O6S2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBKZHCDISZZXDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73348-75-1 "CAS Registry Number" xref: CiteXplore:4018232 "PubMed citation" xref: CiteXplore:21258123 "PubMed citation" xref: CiteXplore:18991386 "PubMed citation" xref: CiteXplore:17961528 "PubMed citation" xref: CiteXplore:19888908 "PubMed citation" xref: Reaxys:9595708 "Reaxys Registry Number" xref: CiteXplore:18294460 "PubMed citation" xref: CiteXplore:19551996 "PubMed citation" xref: CiteXplore:21084060 "PubMed citation" xref: CiteXplore:22077885 "PubMed citation" xref: CiteXplore:19345716 "PubMed citation" is_a: CHEBI:48835 is_a: CHEBI:33555 relationship: has_parent_hydride CHEBI:44975 relationship: has_role CHEBI:38161 [Term] id: CHEBI:63946 name: ferrozine free acid def: "An arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine." [] synonym: "4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14N4O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=JFVUMQYWYNDZDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32796-55-7 "CAS Registry Number" xref: Reaxys:1190473 "Reaxys Registry Number" is_a: CHEBI:33555 is_a: CHEBI:39410 is_a: CHEBI:26421 relationship: has_role CHEBI:38157 relationship: is_conjugate_acid_of CHEBI:63945 [Term] id: CHEBI:63953 name: 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine def: "A diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group." [] synonym: "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine" EXACT [ChEBI:] synonym: "C9H8ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=INKDIXXCRXOUGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19009358 "PubMed citation" is_a: CHEBI:38170 is_a: CHEBI:33555 relationship: is_conjugate_acid_of CHEBI:63955 [Term] id: CHEBI:64291 name: Reactive Blue 5 quinol form def: "An anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively." [] synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "reduced Reactive Blue 5" RELATED [ChEBI:] synonym: "C29H24ClN7O11S3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=TWSFSSBSSCLGKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46955 is_a: CHEBI:38170 is_a: CHEBI:38168 is_a: CHEBI:33555 relationship: has_role CHEBI:37958 relationship: is_conjugate_acid_of CHEBI:64278 [Term] id: CHEBI:64455 name: benzenesulfonic acid def: "The simplest arenesulfonic acid, in which the arene moiety is benzene." [] synonym: "Benzene sulphonic acid" RELATED [ChemIDplus:] synonym: "Benzenemonosulfonic acid" RELATED [ChemIDplus:] synonym: "Besylic acid" RELATED [ChemIDplus:] synonym: "Benzenesulphonic acid" RELATED [ChemIDplus:] synonym: "Phenylsulfonic acid" RELATED [ChemIDplus:] synonym: "C6H6O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSXLGNVWSONIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:742513 "Reaxys Registry Number" xref: Wikipedia:Benzenesulfonic acid "Wikipedia" xref: ChEMBL:946525 "ChEMBL COMPOUND" xref: ChemIDplus:742513 "Beilstein Registry Number" xref: ChemIDplus:98-11-3 "CAS Registry Number" is_a: CHEBI:33555 relationship: is_conjugate_acid_of CHEBI:64457 [Term] id: CHEBI:28947 name: (5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid alt_id: CHEBI:1939 def: "An organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2." [] synonym: "4-Carboxymethyl-4-sulfobut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfolactone" RELATED [KEGG COMPOUND:] synonym: "C6H6O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEOYKXHMIPYQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06676 "KEGG COMPOUND" is_a: CHEBI:33551 is_a: CHEBI:23730 [Term] id: CHEBI:38025 name: hydroxylamine O-sulfonic acid synonym: "hydroxylamine O-sulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 [Term] id: CHEBI:23356 name: S-substituted coenzyme M synonym: "S-substituted coenzymes M" RELATED [ChEBI:] is_a: CHEBI:33551 relationship: has_functional_parent CHEBI:17905 [Term] id: CHEBI:17827 name: methyl-CoM alt_id: CHEBI:975 alt_id: CHEBI:19421 alt_id: CHEBI:11478 def: "A S-substituted coenzyme M that has formula C3H8O3S2." [] synonym: "Methylcoenzym M" RELATED [ChEBI:] synonym: "metilcoenzima M" RELATED [ChEBI:] synonym: "2-(methylthio)ethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-(methylsulfanyl)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl coenzyme M" RELATED [ChemIDplus:] synonym: "methyl-coenzyme M" RELATED [UM-BBD:] synonym: "Methyl CoM" RELATED [KEGG COMPOUND:] synonym: "2-(Methylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "Methylcoenzyme M" RELATED [KEGG COMPOUND:] synonym: "C3H8O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FGMRHOCVEPGURB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53501-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C03920 "KEGG COMPOUND" xref: UM-BBD:c0353 "UM-BBD compID" xref: Beilstein:1754074 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:58286 is_a: CHEBI:23356 [Term] id: CHEBI:24744 name: 2-hydroxypropyl-CoM def: "A S-substituted coenzyme M that has formula C5H12O4S2." [] synonym: "2-[(2-hydroxypropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23356 [Term] id: CHEBI:18354 name: (R)-2-hydroxypropyl-CoM alt_id: CHEBI:311 alt_id: CHEBI:18652 alt_id: CHEBI:11470 def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." [] synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(R)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "(R)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "2-(R)-hydroxypropyl-CoM" RELATED [UniProt:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11496 "KEGG COMPOUND" xref: UM-BBD:c0784 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:18288 relationship: is_conjugate_acid_of CHEBI:58458 is_a: CHEBI:24744 [Term] id: CHEBI:18288 name: (S)-2-hydroxypropyl-CoM alt_id: CHEBI:18740 alt_id: CHEBI:382 alt_id: CHEBI:11471 def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." [] synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "2-(S)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "2-(S)-hydroxypropyl-CoM" RELATED [UniProt:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0785 "UM-BBD compID" xref: KEGG COMPOUND:C11498 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18354 relationship: is_conjugate_acid_of CHEBI:58430 is_a: CHEBI:24744 [Term] id: CHEBI:15881 name: 2-oxopropyl-CoM alt_id: CHEBI:1259 alt_id: CHEBI:11644 alt_id: CHEBI:11463 alt_id: CHEBI:19759 def: "The S-(2-oxopropyl) derivative of coenzyme M." [] synonym: "2-ketopropyl-CoM" RELATED [UM-BBD:] synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "2-(2-Oxopropylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "C5H10O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11497 "KEGG COMPOUND" xref: UM-BBD:c0781 "UM-BBD compID" is_a: CHEBI:23356 relationship: is_conjugate_acid_of CHEBI:57552 [Term] id: CHEBI:38031 name: carboxyalkanesulfonic acid synonym: "carboxyalkanesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 is_a: CHEBI:33576 [Term] id: CHEBI:32896 name: (2R)-O-phospho-3-sulfolactic acid alt_id: CHEBI:10859 alt_id: CHEBI:1265 def: "A carboxyalkanesulfonic acid that has formula C3H7O9PS." [] synonym: "(2R)-O-phospho-3-sulfolactic acid" EXACT [UniProt:] synonym: "(2R)-2-(phosphonooxy)-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-Phospho-3-sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-Phosphosulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H7O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABHHUMGNFUZCZ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11536 "KEGG COMPOUND" is_a: CHEBI:36952 relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:15597 is_a: CHEBI:38031 [Term] id: CHEBI:38023 name: 3-sulfolactic acid def: "The C-sulfonato derivaive of lactic acid." [] synonym: "2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "OC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6900115 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28358 is_a: CHEBI:38031 relationship: is_conjugate_acid_of CHEBI:58683 [Term] id: CHEBI:48291 name: (R)-3-sulfolactic acid alt_id: CHEBI:39945 alt_id: CHEBI:38022 alt_id: CHEBI:1667 alt_id: CHEBI:16071 alt_id: CHEBI:11890 def: "The (R)-enantiomer of 3-sulfolactic acid." [] synonym: "(2R)-2-hydroxy-3-sulfopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-SULFOLACTIC ACID" RELATED [PDBeChem:] synonym: "(2R)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" xref: Beilstein:5506152 "Beilstein Registry Number" xref: PDBeChem:3SL "PDBeChem" xref: KEGG COMPOUND:C11537 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58738 is_a: CHEBI:38023 relationship: is_enantiomer_of CHEBI:16712 [Term] id: CHEBI:16712 name: (S)-3-sulfolactic acid alt_id: CHEBI:11050 alt_id: CHEBI:402 def: "A 3-sulfolactic acid that has formula C3H6O6S." [] synonym: "(2S)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2441637 "Beilstein Registry Number" xref: KEGG COMPOUND:C11499 "KEGG COMPOUND" is_a: CHEBI:38023 relationship: is_enantiomer_of CHEBI:48291 relationship: is_conjugate_acid_of CHEBI:61289 [Term] id: CHEBI:27942 name: 3-sulfomuconic acid alt_id: CHEBI:1668 alt_id: CHEBI:20202 relationship: has_functional_parent CHEBI:38407 is_a: CHEBI:38031 [Term] id: CHEBI:16894 name: 3-sulfopyruvic acid alt_id: CHEBI:11891 alt_id: CHEBI:1669 alt_id: CHEBI:45736 def: "A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position." [] synonym: "beta-sulfopyruvic acid" RELATED [ChemIDplus:] synonym: "2-oxo-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxy-2-oxoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "3-Sulfopyruvic acid" EXACT [KEGG COMPOUND:] synonym: "3-Sulfopyruvate" RELATED [KEGG COMPOUND:] synonym: "SULFOPYRUVATE" RELATED [PDBeChem:] synonym: "C3H4O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1775450 "Beilstein Registry Number" xref: ChemIDplus:98022-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C05528 "KEGG COMPOUND" xref: PDBeChem:SPV "PDBeChem" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:38031 relationship: is_conjugate_acid_of CHEBI:57940 [Term] id: CHEBI:50519 name: sulfoacetic acid alt_id: CHEBI:34987 alt_id: CHEBI:49876 def: "The C-sulfo derivative of acetic acid." [] synonym: "sulfoethanoic acid" RELATED [ChemIDplus:] synonym: "2-sulfoacetic acid" RELATED [ChemIDplus:] synonym: "sulphoacetic acid" RELATED [ChemIDplus:] synonym: "sulfoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfoacetate" RELATED [KEGG COMPOUND:] synonym: "Sulfoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C2H4O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=AGGIJOLULBJGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1764390 "Beilstein Registry Number" xref: Gmelin:82570 "Gmelin Registry Number" xref: ChemIDplus:123-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C14179 "KEGG COMPOUND" xref: KEGG COMPOUND:123-43-3 "CAS Registry Number" xref: PDBeChem:SAT "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58824 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:38031 [Term] id: CHEBI:61992 name: sulfoacetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid." [] synonym: "sulfoacetyl-coenzyme-A" RELATED [MetaCyc:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38N7O20P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFBBBBRKKCUFRH-GRFIIANRSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12645 "MetaCyc" xref: CiteXplore:20693281 "PubMed citation" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:50519 relationship: is_conjugate_acid_of CHEBI:61994 [Term] id: CHEBI:39005 name: 2-(N-morpholino)ethanesulfonic acid def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-morpholinoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-(4-morpholinyl)ethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-(morpholin-4-yl)ethanesulfonic acid" RELATED [IUPAC:] synonym: "2-(N-Morpholino)aethansulfonsaeure" RELATED [ChEBI:] synonym: "2-(N-Morpholino)ethansulfonsaeure" RELATED [ChEBI:] synonym: "4-morpholineethanesulfonic acid" RELATED [ChemIDplus:] synonym: "MES" RELATED [ChemIDplus:] synonym: "2-(N-morpholino)ethanesulfonic acid" EXACT [ChemIDplus:] synonym: "2-morpholin-4-ylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-morpholinethanesulfonic acid" RELATED [ChemIDplus:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4432-31-9 "CAS Registry Number" xref: ChEMBL:796626 "ChEMBL COMPOUND" xref: Beilstein:141319 "Beilstein Registry Number" is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:39006 relationship: is_tautomer_of CHEBI:39408 is_a: CHEBI:39010 [Term] id: CHEBI:44115 name: 3-(N-morpholino)propanesulfonic acid alt_id: CHEBI:39070 alt_id: CHEBI:44110 def: "A Good's buffer substance, pKa = 7.2 at 20 degreeC." [] synonym: "morpholinopropane sulfonic acid" RELATED [ChemIDplus:] synonym: "3-morpholinopropanesulfonic acid" RELATED [ChemIDplus:] synonym: "3-morpholin-4-ylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "MOPS" RELATED [ChemIDplus:] synonym: "3[N-MORPHOLINO]PROPANE SULFONIC ACID" RELATED [PDBeChem:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1132-61-2 "CAS Registry Number" xref: ChemIDplus:1106776 "Beilstein Registry Number" xref: PDBeChem:MPO "PDBeChem" is_a: CHEBI:39074 relationship: is_conjugate_acid_of CHEBI:39075 relationship: is_tautomer_of CHEBI:39076 is_a: CHEBI:33551 [Term] id: CHEBI:46782 name: pyrrolidinesulfonic acid synonym: "pyrrolidinesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:33551 [Term] id: CHEBI:46852 name: N-(sulfoalkyl)piperazine synonym: "N-(sulfoalkyl)piperazines" RELATED [ChEBI:] is_a: CHEBI:46845 is_a: CHEBI:33551 [Term] id: CHEBI:39033 name: PIPES relationship: has_role CHEBI:39011 is_a: CHEBI:46852 [Term] id: CHEBI:44933 name: 2,2'-piperazine-1,4-diylbisethanesulfonic acid alt_id: CHEBI:39012 alt_id: CHEBI:44931 def: "A Good's buffer substance, pKa = 6.8 at 20 degreeC." [] synonym: "2,2'-(piperazine-1,4-diyl)bis(ethanesulphonic) acid" RELATED [ChemIDplus:] synonym: "1,4-piperazinebis(ethanesulfonic acid)" RELATED [ChemIDplus:] synonym: "2,2'-piperazine-1,4-diyldiethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Piperazinediethanesulfonic acid" RELATED [ChemIDplus:] synonym: "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)" RELATED [PDBeChem:] synonym: "C8H18N2O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5625-37-6 "CAS Registry Number" xref: Beilstein:817713 "Beilstein Registry Number" xref: PDBeChem:PIN "PDBeChem" is_a: CHEBI:39033 relationship: is_conjugate_acid_of CHEBI:39034 [Term] id: CHEBI:39034 name: 2,2'-piperazine-1,4-diylbisethanesulfonate def: "A PIPES that has formula C8H16N2O6S2." [] synonym: "2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1769712 "Gmelin Registry Number" is_a: CHEBI:39033 relationship: is_conjugate_base_of CHEBI:44933 [Term] id: CHEBI:17717 name: sulfoacetaldehyde alt_id: CHEBI:15140 alt_id: CHEBI:26824 alt_id: CHEBI:9345 alt_id: CHEBI:11657 def: "An organosulfonic acid that has formula C2H4O4S." [] synonym: "2-oxoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "2-Sulfoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C2H4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JTJIXCMSHWPJJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00593 "KEGG COMPOUND" is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:58246 is_a: CHEBI:17478 [Term] id: CHEBI:48511 name: triflic acid def: "A sulfur oxoacid derivative that has formula CHF3O3S." [] synonym: "trifluoromethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trifluormethansulfonsaeure" RELATED [ChEBI:] synonym: "CF3SO3H" RELATED [NIST Chemistry WebBook:] synonym: "trifluoromethane sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "perfluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "trifluoromethanesulphonic acid" RELATED [ChemIDplus:] synonym: "acide trifluoromethanesulfonique" RELATED [ChEBI:] synonym: "TfOH" RELATED [ChEBI:] synonym: "1,1,1-trifluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "acide triflique" RELATED [ChEBI:] synonym: "HOTf" RELATED [ChEBI:] synonym: "Triflic acid" EXACT [NIST Chemistry WebBook:] synonym: "CHF3O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1812100 "Beilstein Registry Number" xref: ChemIDplus:1493-13-6 "CAS Registry Number" xref: Gmelin:2805 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1493-13-6 "CAS Registry Number" is_a: CHEBI:33424 is_a: CHEBI:37143 is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:48547 is_a: CHEBI:64708 [Term] id: CHEBI:48510 name: triflate group synonym: "perfluoromethanesulfonate" RELATED [ChEBI:] synonym: "1,1,1-trifluoromethanesulfonate" RELATED [ChEBI:] synonym: "-OSO2CF3" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxy" RELATED [ChEBI:] synonym: "-OTf" RELATED [ChEBI:] synonym: "Triflat-Rest" RELATED [ChEBI:] synonym: "(trifluoromethanesulfonyl)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "(trifluoromethylsulfonyl)oxy" RELATED [IUPAC:] synonym: "Trifluormethansulfonyloxyrest" RELATED [ChEBI:] synonym: "Triflatgruppe" RELATED [ChEBI:] synonym: "CF3SO3-" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxygruppe" RELATED [ChEBI:] synonym: "trifluoromethanesulfonate group" RELATED [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48511 is_a: CHEBI:33456 [Term] id: CHEBI:48485 name: 2-phenoxy-6-quinolyl triflate def: "A triflate ester that has formula C16H10F3NO4S." [] synonym: "2-phenoxyquinolin-6-yl trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenoxy-6-quinolinyl trifluoromethanesulfonate" RELATED [Patent:] synonym: "C16H10F3NO4S" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMMUUBOIDYZGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48510 is_a: CHEBI:52473 [Term] id: CHEBI:48548 name: triflyl group synonym: "Tf" RELATED [ChEBI:] synonym: "trifluoromethylsulfonyl" RELATED [IUPAC:] synonym: "-SO2CF3" RELATED [ChEBI:] synonym: "Trifluormethansulfonylrest" RELATED [ChEBI:] synonym: "Trifluormethansulfonylgruppe" RELATED [ChEBI:] synonym: "Triflylgruppe" RELATED [ChEBI:] synonym: "trifluoromethanesulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3O2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48511 is_a: CHEBI:24433 [Term] id: CHEBI:48509 name: triflic anhydride def: "An organosulfonic anhydride that has formula C2F6O5S2." [] synonym: "trifluoromethanesulfonic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1-trifluoromethanesulfonic acid 1,1'-anhydride" RELATED [ChemIDplus:] synonym: "C2F6O5S2" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=WJKHJLXJJJATHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:358-23-6 "CAS Registry Number" xref: Beilstein:1813600 "Beilstein Registry Number" xref: NIST Chemistry WebBook:358-23-6 "CAS Registry Number" is_a: CHEBI:48899 relationship: has_functional_parent CHEBI:48511 [Term] id: CHEBI:52473 name: triflate ester def: "A compound of the general formula CF3SO3R where R is an organyl group." [] synonym: "Trifluoromethanesulfonate ester" RELATED [ChEBI:] synonym: "Trifluoromethanesulphonate ester" RELATED [ChEBI:] synonym: "CF3O3SR" RELATED FORMULA [ChEBI:] synonym: "COS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] is_a: CHEBI:33424 relationship: has_functional_parent CHEBI:48511 [Term] id: CHEBI:41239 name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid is_a: CHEBI:37947 is_a: CHEBI:33551 [Term] id: CHEBI:42316 name: 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium is_a: CHEBI:37947 is_a: CHEBI:33551 [Term] id: CHEBI:17905 name: coenzyme M alt_id: CHEBI:11608 alt_id: CHEBI:1185 alt_id: CHEBI:19673 alt_id: CHEBI:41549 alt_id: CHEBI:13366 alt_id: CHEBI:14011 def: "An organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur." [] synonym: "2-mercaptoethylsulfonate" RELATED [IUBMB:] synonym: "2-sulfanylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzima M" RELATED [ChEBI:] synonym: "2-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-sulfanylethylsulfonate" RELATED [IUBMB:] synonym: "2-mercaptoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "beta-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "Coenzym M" RELATED [ChEBI:] synonym: "HS-CoM" RELATED [KEGG COMPOUND:] synonym: "2-Mercaptoethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "CoM" RELATED [KEGG COMPOUND:] synonym: "Coenzyme M" EXACT [KEGG COMPOUND:] synonym: "reduced CoM" RELATED [ChEBI:] synonym: "reduced coenzyme M" RELATED [ChEBI:] synonym: "1-THIOETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "CoM" RELATED [UniProt:] synonym: "C2H6O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3375-50-6 "CAS Registry Number" xref: COMe:MOL000060 "COMe" xref: Beilstein:1098878 "Beilstein Registry Number" xref: Gmelin:240303 "Gmelin Registry Number" xref: KEGG COMPOUND:C03576 "KEGG COMPOUND" xref: KEGG COMPOUND:3375-50-6 "CAS Registry Number" xref: PDBeChem:COM "PDBeChem" is_a: CHEBI:33551 relationship: has_role CHEBI:23354 relationship: is_conjugate_acid_of CHEBI:58319 [Term] id: CHEBI:51756 name: Alexa Fluor 532 def: "An organosulfonic acid that has formula C34H33N3O11S2." [] synonym: "5-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,3,3,7,7,8-hexamethyl-2,3,7,8-tetrahydro-1H-pyrano[3,2-f:5,6-f']diindole-10,12-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 532 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C34H33N3O11S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].CC1Nc2c(cc3c(Oc4c(c5=NC(C)C(C)(C)c5cc4=C3c3ccc(cc3)C(=O)ON3C(=O)CCC3=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H33N3O11S2/c1-15-33(3,4)21-13-19-25(17-7-9-18(10-8-17)32(40)48-37-23(38)11-12-24(37)39)20-14-22-27(36-16(2)34(22,5)6)31(50(44,45)46)29(20)47-28(19)30(26(21)35-15)49(41,42)43/h7-10,13-16,35H,11-12H2,1-6H3,(H,41,42,43)(H,44,45,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHVNXSBKJGAXKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:33551 [Term] id: CHEBI:51744 name: Alexa Fluor 350 def: "A chromenone that has formula C16H14N2O9S." [] synonym: "Alexa Fluor 350 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "7-amino-3-{[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-4-methyl-2-oxo-2H-chromene-6-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14N2O9S" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14N2O9S/c1-7-8-4-12(28(23,24)25)10(17)6-11(8)26-16(22)9(7)5-15(21)27-18-13(19)2-3-14(18)20/h4,6H,2-3,5,17H2,1H3,(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=IKYJCHYORFJFRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38445 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 is_a: CHEBI:33551 [Term] id: CHEBI:40863 name: alizarin red def: "A 1,2-dihydroxyanthraquinone compound having a sulfo substituent at the 3-position." [] synonym: "Alizarin Red S free acid" RELATED [ChemIDplus:] synonym: "Az-R" RELATED [ChEBI:] synonym: "Alizarin Red S" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-2-anthraquinonesulfonic acid" RELATED [ChemIDplus:] synonym: "ALIZARIN RED" EXACT [PDBeChem:] synonym: "1,2-Dihydroxy-3-sulfoanthraquinone" RELATED [ChemIDplus:] synonym: "3-Alizarinsulfonic acid" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:] synonym: "9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" RELATED [PDBeChem:] synonym: "1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid" RELATED [ChemIDplus:] synonym: "C14H8O7S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKYKXTRKURYNGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AZN "PDBeChem" xref: ChemIDplus:83-61-4 "CAS Registry Number" xref: ChEMBL:779966 "ChEMBL COMPOUND" xref: Beilstein:2225330 "Beilstein Registry Number" xref: Gmelin:379346 "Gmelin Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:37484 is_a: CHEBI:33551 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53278 name: poly(styrene-4-sulfonic acid) def: "A polymer composed of repeating 4-ethylbenzenesulfonic acid units." [] synonym: "poly[1-(4-sulfophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(styrene sulfonic acid)" RELATED [SUBMITTER:] synonym: "Polystyrene sulfonate" RELATED [ChemIDplus:] synonym: "polystyrene sulfonic acid" RELATED [SUBMITTER:] synonym: "Tolevamer" RELATED INN [ChemIDplus:] synonym: "Polystyrene sulfonic acid" RELATED [ChemIDplus:] synonym: "PSSA" RELATED [SUBMITTER:] synonym: "polystyrenesulfonic acid" RELATED [SUBMITTER:] synonym: "4-Ethenylbenzenesulfonic acid homopolymer" RELATED [ChemIDplus:] synonym: "(C8H8O3S)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28210-41-5 "CAS Registry Number" xref: Beilstein:9385369 "Beilstein Registry Number" xref: Beilstein:9994415 "Beilstein Registry Number" xref: Beilstein:9898147 "Beilstein Registry Number" is_a: CHEBI:53270 relationship: is_conjugate_acid_of CHEBI:53277 is_a: CHEBI:33551 [Term] id: CHEBI:55379 name: camphorsulfonic acid def: "A sulfonic acid containing the camphorsulfonate anion." [] synonym: "Camphersulfosaeure" RELATED [ChemIDplus:] synonym: "Reychler's acid" RELATED [ChemIDplus:] synonym: "2-Oxobornane-10-sulphonic acid" RELATED [ChemIDplus:] synonym: "10-CSA" RELATED [ChEBI:] synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CSA" RELATED [ChEBI:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2216194 "Beilstein Registry Number" xref: ChemIDplus:3144-16-9 "CAS Registry Number" is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:55384 relationship: has_functional_parent CHEBI:36773 [Term] id: CHEBI:55382 name: camphorsulfonates def: "Any salt or ester of camphorsulfonic acid." [] is_a: CHEBI:24532 relationship: has_functional_parent CHEBI:55379 [Term] id: CHEBI:55339 name: camphorsulfonate salt def: "Any salt of camphorsulfonic acid." [] synonym: "camphorsulfonates" RELATED [ChEBI:] synonym: "camsilate" RELATED [ChEBI:] synonym: "camsilates" RELATED [ChEBI:] synonym: "camsylate" RELATED [ChEBI:] synonym: "camsylates" RELATED [ChEBI:] is_a: CHEBI:55382 [Term] id: CHEBI:55383 name: camphorsulfonate ester is_a: CHEBI:55382 [Term] id: CHEBI:55403 name: (S)-camphorsulfonic acid def: "The S enantiomer of camphorsulfonic acid." [] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-XVKPBYJWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2809675 "Beilstein Registry Number" is_a: CHEBI:55379 relationship: is_enantiomer_of CHEBI:55401 relationship: is_conjugate_acid_of CHEBI:55408 [Term] id: CHEBI:55401 name: (R)-camphorsulfonic acid def: "The R enantiomer of camphorsulfonic acid." [] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-GMSGAONNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2809676 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:55403 relationship: is_conjugate_acid_of CHEBI:55407 is_a: CHEBI:55379 [Term] id: CHEBI:225282 name: alpha-sulfophenylacetic acid def: "Benzene to which is attached a carboxy(sulfo)methyl functional group." [] synonym: "phenyl(sulfo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O5S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(c1ccccc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=USNMCXDGQQVYSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2112847 "Beilstein Registry Number" xref: CiteXplore:6166604 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:33551 relationship: has_functional_parent CHEBI:30745 relationship: is_conjugate_acid_of CHEBI:59003 [Term] id: CHEBI:50010 name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonic acid def: "An organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions." [] synonym: "Calcofluor M2R" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "C.I. Fluorescent brightening agent 28" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid" RELATED [ChemIDplus:] synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcofluor White M2R" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid" RELATED [ChemIDplus:] synonym: "C40H44N12O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4404-43-7 "CAS Registry Number" xref: CiteXplore:3061981 "PubMed citation" xref: CiteXplore:15038150 "PubMed citation" xref: CiteXplore:2580370 "PubMed citation" xref: Beilstein:604239 "Beilstein Registry Number" xref: Reaxys:8385272 "Reaxys Registry Number" xref: CiteXplore:7181601 "PubMed citation" xref: CiteXplore:11015407 "PubMed citation" xref: CiteXplore:17252623 "PubMed citation" relationship: has_parent_hydride CHEBI:26775 relationship: is_conjugate_acid_of CHEBI:50012 is_a: CHEBI:33551 is_a: CHEBI:26588 relationship: has_role CHEBI:51217 [Term] id: CHEBI:38029 name: carbohydrate sulfonate synonym: "carbohydrate sulfonates" RELATED [ChEBI:] is_a: CHEBI:33551 is_a: CHEBI:63299 [Term] id: CHEBI:18953 name: D-mannitol 1,6-bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:38029 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:18954 name: L-mannitol 1,6-bis(methanesulfonate) relationship: has_role CHEBI:22333 relationship: has_functional_parent CHEBI:38030 is_a: CHEBI:38029 [Term] id: CHEBI:15855 name: UDP-6-sulfoquinovose alt_id: CHEBI:9810 alt_id: CHEBI:13452 def: "A UDP-sugar having 6-sulfoquinovose as the sugar component." [] synonym: "uridine 5'-[3-(6-sulfo-alpha-D-quinovopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "uridine 5'-[3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-6-sulfoquinovose" EXACT [KEGG COMPOUND:] synonym: "C15H23N2O19P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11521 "KEGG COMPOUND" is_a: CHEBI:17297 relationship: has_functional_parent CHEBI:33980 is_a: CHEBI:38029 relationship: is_conjugate_acid_of CHEBI:60009 [Term] id: CHEBI:63836 name: bromosulfophthalein def: "An organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1." [] synonym: "Sulphobromophthalein" RELATED [ChemIDplus:] synonym: "4,5,6,7-tetrabromo-3',3''-disulfophenolphthalein" RELATED [ChemIDplus:] synonym: "3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H10Br4O10S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=OHTXTCNTQJFRIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:380936 "Reaxys Registry Number" xref: ChEMBL:672705 "ChEMBL COMPOUND" xref: ChemIDplus:297-83-6 "CAS Registry Number" is_a: CHEBI:38831 is_a: CHEBI:37141 is_a: CHEBI:33551 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:38085 relationship: has_role CHEBI:37958 relationship: is_conjugate_acid_of CHEBI:63832 [Term] id: CHEBI:63930 name: menadione sulfonic acid def: "An organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione." [] synonym: "menadione sulfonate" RELATED [ChEBI:] synonym: "2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Menadione bisulfite" RELATED [ChemIDplus:] synonym: "1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "C11H10O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=WIXFIQKTHUVFDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2812196 "Reaxys Registry Number" xref: ChEMBL:741223 "ChEMBL COMPOUND" xref: ChemIDplus:130-36-9 "CAS Registry Number" is_a: CHEBI:33551 relationship: has_functional_parent CHEBI:28869 relationship: is_conjugate_acid_of CHEBI:63929 [Term] id: CHEBI:35719 name: sulfamic acids def: "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives." [] synonym: "sulfamic acids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01614 "KEGG COMPOUND" is_a: CHEBI:33552 [Term] id: CHEBI:9330 name: sulfamic acid def: "The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms." [] synonym: "Imidosulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "sulphamidic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sulfamic acid" EXACT [KEGG COMPOUND:] synonym: "sulphamic acid" RELATED [ChemIDplus:] synonym: "Amidosulfuric acid" RELATED [NIST Chemistry WebBook:] synonym: "amidohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfamidic acid" RELATED [KEGG COMPOUND:] synonym: "sulfamic acid" EXACT [IUPAC:] synonym: "Sulfaminic acid" RELATED [NIST Chemistry WebBook:] synonym: "Amidosulfuric acid" RELATED [KEGG COMPOUND:] synonym: "Aminosulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfamidsaeure" RELATED [ChEBI:] synonym: "sulfuramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[S(NH2)O2(OH)]" RELATED [IUPAC:] synonym: "Amidoschwefelsaeure" RELATED [ChEBI:] synonym: "H3NO3S" RELATED FORMULA [ChEBI:] synonym: "NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=IIACRCGMVDHOTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5329-14-6 "CAS Registry Number" xref: Wikipedia:Sulfamic_acid "Wikipedia" xref: ChEMBL:210660 "ChEMBL COMPOUND" xref: Reaxys:3043314 "Reaxys Registry Number" xref: Gmelin:25628 "Gmelin Registry Number" xref: KEGG COMPOUND:5329-14-6 "CAS Registry Number" xref: ChemIDplus:5329-14-6 "CAS Registry Number" is_a: CHEBI:35719 [Term] id: CHEBI:21794 name: N-sulfoglucosamine synonym: "N-sulfoglucosamine" EXACT [ChEBI:] synonym: "N-sulfo-glucosamines" RELATED [ChEBI:] synonym: "N-sulfoglucosamines" RELATED [ChEBI:] is_a: CHEBI:21638 relationship: has_functional_parent CHEBI:9330 [Term] id: CHEBI:17316 name: 2-N,6-O-disulfo-D-glucosamine alt_id: CHEBI:12628 alt_id: CHEBI:12421 alt_id: CHEBI:21812 alt_id: CHEBI:7361 alt_id: CHEBI:7068 def: "A N-sulfoglucosamine that has formula C6H13NO11S2." [] synonym: "2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N-sulfo-6-O-sulfo-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2,6-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "N,6-O-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO11S2" RELATED FORMULA [ChEBI:] synonym: "C6H13NO11S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQSMUQUKNCGJCT-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03789 "KEGG COMPOUND" is_a: CHEBI:37878 relationship: is_conjugate_acid_of CHEBI:58102 is_a: CHEBI:21794 [Term] id: CHEBI:16702 name: N-sulfo-D-glucosamine alt_id: CHEBI:7343 alt_id: CHEBI:12528 def: "A N-sulfoglucosamine that has formula C6H13NO8S." [] synonym: "2-deoxy-2-sulfoamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Sulfo-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDZVHCOEWJPOB-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01075 "KEGG COMPOUND" is_a: CHEBI:21794 relationship: is_conjugate_acid_of CHEBI:57868 [Term] id: CHEBI:17446 name: 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine alt_id: CHEBI:1479 alt_id: CHEBI:19945 alt_id: CHEBI:11755 def: "A N-sulfoglucosamine that has formula C12H21NO17S2." [] synonym: "2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C12H21NO17S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPMVGCTWVCEFA-STDISIGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04674 "KEGG COMPOUND" is_a: CHEBI:37878 relationship: is_conjugate_acid_of CHEBI:58150 is_a: CHEBI:63361 is_a: CHEBI:21794 is_a: CHEBI:22480 [Term] id: CHEBI:48199 name: sulfamate ester synonym: "sulfamate esters" RELATED [ChEBI:] is_a: CHEBI:35701 relationship: has_functional_parent CHEBI:9330 [Term] id: CHEBI:43716 name: 5'-O-sulfamoyladenosine is_a: CHEBI:48199 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:63631 name: topiramate alt_id: CHEBI:9633 def: "A hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine." [] synonym: "topiramate" RELATED INN [ChemIDplus:] synonym: "topiramato" RELATED INN [ChemIDplus:] synonym: "tipiramato" RELATED [DrugBank:] synonym: "RWJ-17021" RELATED [ChemIDplus:] synonym: "McN-4853" RELATED [ChemIDplus:] synonym: "2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose sulfamate" RELATED [ChemIDplus:] synonym: "topiramatum" RELATED INN [ChemIDplus:] synonym: "2,3:4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate" RELATED [ChemIDplus:] synonym: "TPM" RELATED [ChEBI:] synonym: "tipiramate" RELATED [DrugBank:] synonym: "Topamax" RELATED BRAND_NAME [DrugBank:] synonym: "Topiramate" EXACT [KEGG COMPOUND:] synonym: "C12H21NO8S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22249827 "PubMed citation" xref: KEGG DRUG:D00537 "KEGG DRUG" xref: Wikipedia:Topiramate "Wikipedia" xref: CiteXplore:22233396 "PubMed citation" xref: ChemIDplus:97240-79-4 "CAS Registry Number" xref: DrugBank:DB00273 "DrugBank" xref: Patent:US4513006 "Patent" xref: Reaxys:5988957 "Reaxys Registry Number" xref: ChEMBL:466279 "ChEMBL COMPOUND" xref: KEGG COMPOUND:97240-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C07502 "KEGG COMPOUND" is_a: CHEBI:59779 is_a: CHEBI:48199 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:38633 is_a: CHEBI:63391 [Term] id: CHEBI:48266 name: sulfamoyl group synonym: "aminosulfonyl" RELATED [IUPAC:] synonym: "H2N-SO2-" RELATED [IUPAC:] synonym: "sulfamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:9330 is_a: CHEBI:24433 [Term] id: CHEBI:15964 name: cyclohexylsulfamic acid alt_id: CHEBI:14055 alt_id: CHEBI:4018 alt_id: CHEBI:23486 def: "A sulfamic acid carrying an N-cyclohexyl substituent." [] synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexylsulfamic acid" EXACT [UniProt:] synonym: "Cylamic acid" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylsulfamate" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylamide sulfate" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylsulfamic acid" EXACT [KEGG COMPOUND:] synonym: "C6H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100-88-9 "CAS Registry Number" xref: ChemIDplus:100-88-9 "CAS Registry Number" xref: ChEMBL:780391 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02824 "KEGG COMPOUND" xref: KEGG COMPOUND:100-88-9 "CAS Registry Number" xref: ChEBI:c0689 "UM-BBD compID" is_a: CHEBI:35719 relationship: is_conjugate_acid_of CHEBI:57592 relationship: has_role CHEBI:35703 [Term] id: CHEBI:40118 name: \{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl\}sulfamic acid def: "A sulfamic acid that has formula C21H21N5O5S." [] synonym: "{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID" RELATED [PDBeChem:] synonym: "C21H21N5O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:4UN "PDBeChem" is_a: CHEBI:46809 is_a: CHEBI:35719 [Term] id: CHEBI:45686 name: N(5)-sulfo-FADH2 def: "A flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.." [] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-5-sulfo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" RELATED [ChEBI:] synonym: "C27H35N9O18P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,48,49,50)(H2,32,33,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNHISRBGMCVSPB-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SFD "PDBeChem" is_a: CHEBI:35719 is_a: CHEBI:24040 relationship: has_functional_parent CHEBI:17877 [Term] id: CHEBI:62665 name: SQ 26,992 def: "A 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam." [] synonym: "SQ 26992" RELATED [ChemIDplus:] synonym: "(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N5O9S2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBLNMEMSULYOOK-VEHQQRBSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87500-74-1 "CAS Registry Number" xref: Reaxys:6165935 "Reaxys Registry Number" xref: CiteXplore:1991925 "PubMed citation" is_a: CHEBI:38418 is_a: CHEBI:35692 is_a: CHEBI:35719 relationship: has_role CHEBI:25212 [Term] id: CHEBI:35358 name: sulfonamide def: "An amide of a sulfonic acid RS(=O)2NR'2." [] synonym: "sulfonamides" RELATED [ChEBI:] synonym: "sulfonamides" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2SR3" RELATED FORMULA [ChEBI:] synonym: "[*]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:] xref: CiteXplore:2434548 "PubMed citation" is_a: CHEBI:33552 is_a: CHEBI:33256 [Term] id: CHEBI:45373 name: sulfanilamide alt_id: CHEBI:9333 alt_id: CHEBI:45370 def: "Molecule containing the sulfonamide functional group attached to aniline at the 4-position." [] synonym: "SA" RELATED [ChEBI:] synonym: "sulphanilamide" RELATED [ChEBI:] synonym: "Sulfanilamide" EXACT [KEGG COMPOUND:] synonym: "Sulfamine" RELATED [KEGG COMPOUND:] synonym: "sulfamine" RELATED [NIST Chemistry WebBook:] synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminobenzenesulfamide" RELATED [NIST Chemistry WebBook:] synonym: "Streptocide" RELATED [NIST Chemistry WebBook:] synonym: "p-aminobenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "SULFANILAMIDE" EXACT [PDBeChem:] synonym: "C6H8N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2420897 "PubMed citation" xref: ChEMBL:101159 "ChEMBL COMPOUND" xref: Wikipedia:Sulfanilamide "Wikipedia" xref: KEGG COMPOUND:C07458 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-74-1 "CAS Registry Number" xref: Beilstein:511852 "Beilstein Registry Number" xref: KEGG COMPOUND:63-74-1 "CAS Registry Number" xref: ChemIDplus:63-74-1 "CAS Registry Number" xref: Gmelin:83068 "Gmelin Registry Number" xref: PDBeChem:SAN "PDBeChem" is_a: CHEBI:35358 [Term] id: CHEBI:53016 name: sulfamethoxazole hydroxylamine def: "A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "Sulfamethoxazole hydroxylamine" EXACT [ChemIDplus:] synonym: "SMX-NHOH" RELATED [ChEBI:] synonym: "Smx-HA" RELATED [ChemIDplus:] synonym: "4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-(hydroxyamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N3O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MJAMPGKHIZXVFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6336217 "Beilstein Registry Number" xref: CiteXplore:11350866 "PubMed citation" xref: CiteXplore:10843725 "PubMed citation" xref: ChemIDplus:114438-33-4 "CAS Registry Number" xref: CiteXplore:15588915 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:55373 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:9332 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:53017 name: nitrososulfamethoxazole def: "A sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SMX-NO" RELATED [ChEBI:] synonym: "N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-Nitrososulfamethoxazole" RELATED [ChemIDplus:] synonym: "nitroso sulphamethoxazole" RELATED [ChEBI:] synonym: "C10H9N3O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHNQGDUYHCZZPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11350866 "PubMed citation" xref: Beilstein:6338308 "Beilstein Registry Number" xref: CiteXplore:10843725 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: ChemIDplus:131549-85-4 "CAS Registry Number" is_a: CHEBI:55373 is_a: CHEBI:35358 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:9332 relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:35800 [Term] id: CHEBI:31169 name: N-acetylsulfamethoxazole def: "A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "N(4)-Acetylsulfulfamethoxazole" RELATED [ChemIDplus:] synonym: "sulfamethoxazole acetate" RELATED [ChEBI:] synonym: "Gantanol (TN)" RELATED [KEGG DRUG:] synonym: "N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-Acetylsulfisomezole" RELATED [ChemIDplus:] synonym: "Acetylsulfamethoxazole" RELATED [KEGG COMPOUND:] synonym: "SMX-acetate" RELATED [ChEBI:] synonym: "N4-Acetylsulfamethoxazole" RELATED [ChemIDplus:] synonym: "4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide" RELATED [ChemIDplus:] synonym: "Sulfisomezole-N(4)-acetate" RELATED [ChemIDplus:] synonym: "C12H13N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:21312-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C13061 "KEGG COMPOUND" xref: CiteXplore:10843725 "PubMed citation" xref: KEGG DRUG:D01601 "KEGG DRUG" xref: KEGG COMPOUND:21312-10-7 "CAS Registry Number" xref: Beilstein:285801 "Beilstein Registry Number" xref: ChemIDplus:21312-10-7 "CAS Registry Number" is_a: CHEBI:55373 is_a: CHEBI:35358 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:9332 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:53237 name: 4-sulfanilamidobenzoic acid def: "Sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group." [] synonym: "4-SABA" RELATED [ChEBI:] synonym: "4-sulphanilamide benzoic acid" RELATED [ChEBI:] synonym: "4-sulphanilamidobenzoic acid" RELATED [ChemIDplus:] synonym: "SABA" RELATED [ChEBI:] synonym: "4-(((4-aminophenyl)sulfonyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "p-sulfanilamidobenzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(4-aminophenyl)sulfonyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N2O4S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLOVPITXSWKEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2420897 "PubMed citation" xref: ChemIDplus:6336-70-5 "CAS Registry Number" xref: Beilstein:2664013 "Beilstein Registry Number" xref: CiteXplore:91585 "PubMed citation" xref: CiteXplore:313909 "PubMed citation" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:22723 [Term] id: CHEBI:32166 name: sulfisomidine def: "A pyrimidine compound having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "solfisomidina" RELATED INN [ChemIDplus:] synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "Sulphasomidine" RELATED [ChemIDplus:] synonym: "2,6-Dimethyl-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "Sulfisomidine" EXACT [ChemIDplus:] synonym: "Sulfasomidine" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfaisodimidinum" RELATED INN [ChemIDplus:] synonym: "Sulfaisodimidine" RELATED [KEGG DRUG:] synonym: "6-Sulfanilamido-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "4-Sulfa-2,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "4-Sulfanilamido-2,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin" RELATED [ChemIDplus:] synonym: "6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "2,4-Dimethyl-6-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "C12H14N4O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=YZMCKZRAOLZXAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR886009 "Patent" xref: KEGG DRUG:D01526 "KEGG DRUG" xref: CiteXplore:11431418 "PubMed citation" xref: KEGG DRUG:515-64-0 "CAS Registry Number" xref: ChEMBL:616056 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:515-64-0 "CAS Registry Number" xref: Patent:US2429184 "Patent" xref: Beilstein:261305 "Beilstein Registry Number" xref: ChemIDplus:515-64-0 "CAS Registry Number" xref: Patent:US2351333 "Patent" xref: Patent:US2386852 "Patent" is_a: CHEBI:39447 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:102516 name: sulfamethoxypyridazine def: "A pyridazine compound having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position." [] synonym: "6-Methoxy-3-sulfanilamidopyridazine" RELATED [ChemIDplus:] synonym: "N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "sulfamethoxypyridazine" RELATED INN [KEGG DRUG:] synonym: "3-p-Aminobenzenesulphonamido-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "6-Methoxy-3-pyridazinylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "sulfamethoxypyridazinum" RELATED INN [ChemIDplus:] synonym: "Sulfametoxipiridazine" RELATED [ChemIDplus:] synonym: "3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine" RELATED [NIST Chemistry WebBook:] synonym: "sulfamethoxipyridazine" RELATED [ChEBI:] synonym: "3-Sulfanilamide-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Methoxy-6-sulfanylamidopyridazine" RELATED [ChemIDplus:] synonym: "3-Sulfanilamido-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "6-Sulfanilamido-3-methoxypyridazine" RELATED [ChemIDplus:] synonym: "Solfametossipiridazina" RELATED [ChemIDplus:] synonym: "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-Aminobenzenesulfamido)-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Sulfa-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "sulfametoxipiridazina" RELATED INN [ChemIDplus:] synonym: "Sulphamethoxypyridazine" RELATED [ChemIDplus:] synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYWMPOKSSWJAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11431418 "PubMed citation" xref: KEGG DRUG:80-35-3 "CAS Registry Number" xref: Gmelin:1443440 "Gmelin Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: KEGG DRUG:D02439 "KEGG DRUG" xref: Patent:US2712012 "Patent" xref: Beilstein:277076 "Beilstein Registry Number" xref: NIST Chemistry WebBook:80-35-3 "CAS Registry Number" xref: ChemIDplus:80-35-3 "CAS Registry Number" is_a: CHEBI:37921 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:53727 name: sulfamethoxydiazine def: "A pyrimidine compound having a methoxy substituents at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "Sulfameter" RELATED [ChemIDplus:] synonym: "4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "Solfametossidiazina" RELATED [ChemIDplus:] synonym: "Sulfamethoxypyrimidine" RELATED [ChemIDplus:] synonym: "Sulphamethoxydiazine" RELATED [ChemIDplus:] synonym: "sulfamethoxidiazine" RELATED [ChEBI:] synonym: "2-Sulfanilamido-5-methoxypyrimidin" RELATED [ChemIDplus:] synonym: "N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Sulfa-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "Sulfamethoxine" RELATED [ChemIDplus:] synonym: "5-Methoxysulfadiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-Sulfanilamido-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfametoxydiazine" RELATED INN [KEGG DRUG:] synonym: "2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "5-Methoxy-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "sulfametoxidiazina" RELATED INN [ChemIDplus:] synonym: "sulfametoxydiazinum" RELATED INN [ChemIDplus:] synonym: "Sulphameter" RELATED [NIST Chemistry WebBook:] synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:] synonym: "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=GPTONYMQFTZPKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:621130 "Beilstein Registry Number" xref: NIST Chemistry WebBook:651-06-9 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Patent:DE1101428 "Patent" xref: Patent:BE633513 "Patent" xref: KEGG DRUG:651-06-9 "CAS Registry Number" xref: ChemIDplus:651-06-9 "CAS Registry Number" xref: KEGG DRUG:D02517 "KEGG DRUG" xref: Wikipedia:Sulfameter "Wikipedia" xref: Gmelin:2615207 "Gmelin Registry Number" xref: Patent:US3214335 "Patent" xref: ChEMBL:774310 "ChEMBL COMPOUND" is_a: CHEBI:39447 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:35846 relationship: has_role CHEBI:35816 [Term] id: CHEBI:102265 name: sulfamethazine def: "A pyrimidine compound having methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" RELATED [ChEMBL:] synonym: "4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "sulfadimidinum" RELATED INN [ChemIDplus:] synonym: "Sulphadimethylpyrimidine" RELATED [ChemIDplus:] synonym: "Sulfadimethylpyrimidine" RELATED [ChemIDplus:] synonym: "2-Sulfanilamido-4,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "Sulfametazyny" RELATED [ChemIDplus:] synonym: "Sulfamezathine" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "sulfadimidina" RELATED INN [ChemIDplus:] synonym: "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin" RELATED [ChemIDplus:] synonym: "Sulphamethazine" RELATED [ChemIDplus:] synonym: "sulfadimidine" RELATED INN [KEGG DRUG:] synonym: "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin" RELATED [ChEBI:] synonym: "Sulfametazina" RELATED [ChemIDplus:] synonym: "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide" RELATED [ChEMBL:] synonym: "SMZ" RELATED [ChEBI:] synonym: "4,6-Dimethyl-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "Sulfadimethyldiazine" RELATED [ChemIDplus:] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57-68-1 "CAS Registry Number" xref: CiteXplore:9886437 "PubMed citation" xref: Gmelin:1009759 "Gmelin Registry Number" xref: Patent:US3119818 "Patent" xref: CiteXplore:11431418 "PubMed citation" xref: KEGG DRUG:D02436 "KEGG DRUG" xref: Patent:GB552887 "Patent" xref: ChEMBL:17311370 "PubMed citation" xref: ChEMBL:7021831 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:15603963 "PubMed citation" xref: DrugBank:DB01582 "DrugBank" xref: Beilstein:261304 "Beilstein Registry Number" xref: ChEMBL:14552772 "PubMed citation" xref: ChemIDplus:57-68-1 "CAS Registry Number" xref: Patent:US2407966 "Patent" xref: Wikipedia:Sulfamethazine "Wikipedia" xref: Patent:GB546158 "Patent" is_a: CHEBI:39447 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:102130 name: sulfamerazine def: "A pyrimidine compound having a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "Sulphamerazine" RELATED [ChemIDplus:] synonym: "2-(Sulfanilamido)-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "2-Sulfa-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "sulfamerazine" RELATED INN [KEGG DRUG:] synonym: "N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin" RELATED [ChemIDplus:] synonym: "N-(4-Methyl-2-pyrimidyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfamerazinum" RELATED INN [ChemIDplus:] synonym: "sulfamerazina" RELATED INN [ChemIDplus:] synonym: "Sulfamethyldiazine" RELATED [ChemIDplus:] synonym: "2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "C11H12N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPBRPIAZZHUNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:127-79-7 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:2434548 "PubMed citation" xref: DrugBank:127-79-7 "CAS Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: KEGG DRUG:D02435 "KEGG DRUG" xref: KEGG DRUG:127-79-7 "CAS Registry Number" xref: Gmelin:219949 "Gmelin Registry Number" xref: Wikipedia:Sulfamerazine "Wikipedia" xref: DrugBank:DB01581 "DrugBank" xref: ChemIDplus:127-79-7 "CAS Registry Number" xref: Patent:US2407966 "Patent" xref: Beilstein:249133 "Beilstein Registry Number" is_a: CHEBI:39447 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:132842 name: sulfapyridine def: "A pyridine compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "4-(2-Pyridinylsulfonyl)aniline" RELATED [DrugBank:] synonym: "2-(p-Aminobenzenesulphonamido)pyridine" RELATED [ChemIDplus:] synonym: "Solfapiridina" RELATED [ChemIDplus:] synonym: "4-Amino-N,2-pyridinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "Sulphapyridine" RELATED [DrugBank:] synonym: "4-[(2-Pyridylamino)sulfonyl]aniline" RELATED [DrugBank:] synonym: "4-amino-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-N-pyridin-2-yl-benzenesulfonamide" RELATED [ChEMBL:] synonym: "2-Sulfanilamidopyridin" RELATED [ChemIDplus:] synonym: "sulfapyridine" RELATED INN [KEGG DRUG:] synonym: "2-Sulfanilamidopyridine" RELATED [DrugBank:] synonym: "2-Sulfapyridine" RELATED [DrugBank:] synonym: "sulfapiridina" RELATED INN [ChemIDplus:] synonym: "sulfapyridinum" RELATED INN [ChemIDplus:] synonym: "2-Sulfanilylaminopyridine" RELATED [DrugBank:] synonym: "N(1)-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "N-2-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "C11H11N3O2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:222065 "Beilstein Registry Number" xref: ChemIDplus:144-83-2 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: ChEMBL:17964793 "PubMed citation" xref: ChEMBL:6136612 "PubMed citation" xref: Gmelin:219135 "Gmelin Registry Number" xref: Patent:GB512145 "Patent" xref: Patent:US2275354 "Patent" xref: ChEMBL:6993682 "PubMed citation" xref: ChEMBL:7021831 "PubMed citation" xref: Wikipedia:Sulfapyridine "Wikipedia" xref: DrugBank:144-83-2 "CAS Registry Number" xref: KEGG DRUG:D02434 "KEGG DRUG" xref: KEGG DRUG:144-83-2 "CAS Registry Number" xref: DrugBank:DB00891 "DrugBank" is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:50177 [Term] id: CHEBI:102484 name: sulfisoxazole alt_id: CHEBI:9343 def: "A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms." [] synonym: "Sulphisoxazol" RELATED [DrugBank:] synonym: "Sulfofurazole" RELATED [DrugBank:] synonym: "Sulfafurazol" RELATED [DrugBank:] synonym: "Sulfisoxazol" RELATED [DrugBank:] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide" RELATED [ChemIDplus:] synonym: "5-Sulfanilamido-3,4-dimethylisoxazole" RELATED [ChemIDplus:] synonym: "5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:] synonym: "sulfafurazole" RELATED INN [KEGG DRUG:] synonym: "5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:] synonym: "Sulphofurazole" RELATED [DrugBank:] synonym: "3,4-Dimethyl-5-sulfonamidoisoxazole" RELATED [ChemIDplus:] synonym: "3,4-Dimethylisoxazole-5-sulfanilamide" RELATED [ChemIDplus:] synonym: "3,4-Dimethylisoxazole-5-sulphanilamide" RELATED [ChemIDplus:] synonym: "4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide" RELATED [ChemIDplus:] synonym: "5-Sulphanilamido-3,4-dimethyl-isoxazole" RELATED [ChemIDplus:] synonym: "5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:] synonym: "Sulfisonazole" RELATED [DrugBank:] synonym: "Sulfasoxazole" RELATED [DrugBank:] synonym: "Sulfaisoxazole" RELATED [DrugBank:] synonym: "Sulphaisoxazole" RELATED [DrugBank:] synonym: "Sulphafurazol" RELATED [DrugBank:] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide" RELATED [ChemIDplus:] synonym: "sulfafurazolum" RELATED INN [ChemIDplus:] synonym: "3,4-Dimethyl-5-sulphonamidoisoxazole" RELATED [ChemIDplus:] synonym: "Sulfisoxasole" RELATED [DrugBank:] synonym: "Sulfadimethylisoxazole" RELATED [DrugBank:] synonym: "3,4-Dimethyl-5-sulfanilamidoisoxazole" RELATED [ChemIDplus:] synonym: "Sulphadimethylisoxazole" RELATED [NIST Chemistry WebBook:] synonym: "Sulphafurazole" RELATED [DrugBank:] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "3,4-Dimethyl-5-sulphanilamidoisoxazole" RELATED [ChemIDplus:] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "C11H13N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:127-69-5 "CAS Registry Number" xref: CiteXplore:7356572 "PubMed citation" xref: Gmelin:864477 "Gmelin Registry Number" xref: Wikipedia:Sulfisoxazole "Wikipedia" xref: DrugBank:DB00263 "DrugBank" xref: Beilstein:263871 "Beilstein Registry Number" xref: CiteXplore:4960234 "PubMed citation" xref: KEGG DRUG:D00450 "KEGG DRUG" xref: ChemIDplus:127-69-5 "CAS Registry Number" xref: CiteXplore:1861917 "PubMed citation" xref: Patent:US2430094 "Patent" xref: KEGG COMPOUND:C07318 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:55373 is_a: CHEBI:35358 relationship: has_role CHEBI:36047 [Term] id: CHEBI:61017 name: sulfadiazine hydroxylamine def: "A pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position." [] synonym: "sulfadiazine 4-hydroxylamine" RELATED [ChEBI:] synonym: "4-(hydroxyamino)-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N4O3S" RELATED FORMULA [ChEBI:] synonym: "ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BHNNTIGNLIYDOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20159253 "PubMed citation" xref: Reaxys:5967100 "Reaxys Registry Number" is_a: CHEBI:35358 is_a: CHEBI:39447 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:49103 [Term] id: CHEBI:61018 name: nitrososulfadiazine def: "A pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position." [] synonym: "nitroso sulfadiazine" RELATED [ChEBI:] synonym: "4-nitroso-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N4O3S" RELATED FORMULA [ChEBI:] synonym: "O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7H,(H,11,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=LTWHJLLRQPFWSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5960714 "Reaxys Registry Number" xref: CiteXplore:20159253 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:39447 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:49103 is_a: CHEBI:35800 [Term] id: CHEBI:61021 name: sulfapyridine hydroxylamine def: "A pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position." [] synonym: "4-(hydroxyamino)-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N3O3S" RELATED FORMULA [ChEBI:] synonym: "ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8,13,15H,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=AOXBYIPVNKSIPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20159253 "PubMed citation" is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:35358 relationship: has_role CHEBI:49103 [Term] id: CHEBI:61023 name: nitrososulfapyridine def: "A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position." [] synonym: "nitroso sulfapyridine" RELATED [ChEBI:] synonym: "4-nitroso-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9N3O3S" RELATED FORMULA [ChEBI:] synonym: "O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8H,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BSKSJHKKONCCLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20159253 "PubMed citation" is_a: CHEBI:35800 is_a: CHEBI:35358 is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:49103 [Term] id: CHEBI:32161 name: sulfadimethoxine def: "A pyrimidine compound having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "sulfadimethoxinum" RELATED INN [ChemIDplus:] synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Agribon (TN)" RELATED [KEGG DRUG:] synonym: "Abcid (TN)" RELATED [KEGG DRUG:] synonym: "Sulphadimethoxine" RELATED [ChemIDplus:] synonym: "Sulfadimethoxine" EXACT [KEGG DRUG:] synonym: "sulfadimetoxina" RELATED INN [ChemIDplus:] synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" RELATED [ChemIDplus:] synonym: "Sulfadimethoxydiazine" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" RELATED [ChemIDplus:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:677830 "Gmelin Registry Number" xref: KEGG DRUG:122-11-2 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: ChemIDplus:122-11-2 "CAS Registry Number" xref: KEGG DRUG:D01142 "KEGG DRUG" xref: Beilstein:306856 "Beilstein Registry Number" xref: ChEMBL:193930 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:45373 relationship: has_role CHEBI:35441 is_a: CHEBI:39447 [Term] id: CHEBI:9332 name: sulfamethoxazole alt_id: CHEBI:102247 def: "A 1,2-oxazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position." [] synonym: "4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "SMX" RELATED [ChEBI:] synonym: "Gantanol (TN)" RELATED [KEGG DRUG:] synonym: "3-(p-Aminophenylsulfonamido)-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "Sulfamethoxazole" EXACT [KEGG COMPOUND:] synonym: "3-Sulfanilamido-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N3O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07315 "KEGG COMPOUND" xref: CiteXplore:11350866 "PubMed citation" xref: ChemIDplus:723-46-6 "CAS Registry Number" xref: Reaxys:226453 "Reaxys Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: DrugBank:DB01015 "DrugBank" xref: CiteXplore:10843725 "PubMed citation" xref: CiteXplore:7534104 "PubMed citation" xref: Wikipedia:Sulfamethoxazole "Wikipedia" xref: KEGG COMPOUND:723-46-6 "CAS Registry Number" xref: Gmelin:226453 "Gmelin Registry Number" xref: DrugBank:723-46-6 "CAS Registry Number" xref: CiteXplore:7798534 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: KEGG DRUG:D00447 "KEGG DRUG" xref: CiteXplore:313909 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: ChEMBL:8632413 "PubMed citation" xref: ChEMBL:3906132 "PubMed citation" xref: ChEMBL:10969989 "PubMed citation" xref: ChEMBL:17158933 "PubMed citation" xref: ChEMBL:17311370 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:7731020 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:17110110 "PubMed citation" xref: ChEMBL:7490723 "PubMed citation" relationship: has_role CHEBI:33282 relationship: has_role CHEBI:35441 relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:35358 is_a: CHEBI:55373 relationship: has_role CHEBI:53000 [Term] id: CHEBI:3770 name: co-trimoxazole def: "A two-component mixture comprising trimethoprim and sulfamethoxazole." [] synonym: "Trimethoprim-sulfamethoxazole" RELATED [KEGG DRUG:] synonym: "Trimethoprim-sulfamethoxazole combination" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide - 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Septra" RELATED BRAND_NAME [ChEBI:] synonym: "Sulfamethoxazole - trimethoprim mixture" RELATED [KEGG DRUG:] synonym: "Sulfamethoxazole-trimethoprim" RELATED [ChemIDplus:] synonym: "Sulfamethoxazole trimethoprim" RELATED [ChemIDplus:] synonym: "Trimethoprim and sulphamethoxazole" RELATED [ChemIDplus:] synonym: "Sulfamethoxazole and trimethoprim" RELATED [ChemIDplus:] synonym: "Sulfamethoxazole mixture with trimethoprim" RELATED [ChemIDplus:] synonym: "Bactrim" RELATED BRAND_NAME [ChEBI:] synonym: "Trimethoprim/sulfamethoxazole" RELATED [ChemIDplus:] synonym: "Sulfamethoxazole / trimethoprim" RELATED [ChemIDplus:] synonym: "Trimethoprim and sulfamethoxazole" RELATED [ChemIDplus:] xref: CiteXplore:445303 "PubMed citation" xref: CiteXplore:9756768 "PubMed citation" xref: ChemIDplus:8064-90-2 "CAS Registry Number" xref: KEGG DRUG:D00285 "KEGG DRUG" xref: Reaxys:5236098 "Reaxys Registry Number" xref: KEGG DRUG:8064-90-2 "CAS Registry Number" xref: CiteXplore:10737909 "PubMed citation" xref: CiteXplore:11120976 "PubMed citation" is_a: CHEBI:60004 relationship: has_part CHEBI:9332 relationship: has_part CHEBI:45924 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36047 [Term] id: CHEBI:9328 name: sulfadiazine def: "A pyrimidine compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "4-amino-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-N-2-pyrimidinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanilylaminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-pyrimidinylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-pyrimidylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "Sulfadiazine" EXACT [KEGG COMPOUND:] synonym: "2-sulfanilamidopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "sulphadiazine" RELATED [NIST Chemistry WebBook:] synonym: "sulfapyrimidine" RELATED [ChemIDplus:] synonym: "C10H10N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07658 "KEGG COMPOUND" xref: ChemIDplus:68-35-9 "CAS Registry Number" xref: Gmelin:219136 "Gmelin Registry Number" xref: ChEMBL:102131 "ChEMBL COMPOUND" xref: Wikipedia:Sulfadiazine "Wikipedia" xref: CiteXplore:11431418 "PubMed citation" xref: Patent:US2410793 "Patent" xref: DrugBank:DB00359 "DrugBank" xref: Beilstein:235192 "Beilstein Registry Number" xref: KEGG COMPOUND:68-35-9 "CAS Registry Number" xref: Patent:GB557055 "Patent" xref: Patent:US2407966 "Patent" xref: NIST Chemistry WebBook:68-35-9 "CAS Registry Number" xref: KEGG DRUG:D00587 "KEGG DRUG" is_a: CHEBI:39447 relationship: is_conjugate_acid_of CHEBI:33127 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:2687 name: amsacrine def: "An acridine that has formula C21H19N3O3S." [] synonym: "Amsacrine" EXACT [KEGG COMPOUND:] synonym: "4'-(9-Acridinylamino)methanesulfon-m-anisidide" RELATED [ChemIDplus:] synonym: "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-(9-Acridinylamino)methanesulfon-meta-anisidide" RELATED [ChemIDplus:] synonym: "mAMSA" RELATED [KEGG COMPOUND:] synonym: "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide" RELATED [KEGG COMPOUND:] synonym: "4'-(9-Acridinylamino)methanesulphon-m-anisidide" RELATED [ChemIDplus:] synonym: "C21H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51264-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C01553 "KEGG COMPOUND" xref: Beilstein:500176 "Beilstein Registry Number" xref: KEGG COMPOUND:51264-14-3 "CAS Registry Number" xref: ChEMBL:102580 "ChEMBL COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:22213 [Term] id: CHEBI:47426 name: furosemide alt_id: CHEBI:5198 alt_id: CHEBI:47425 def: "A chlorobenzoic acid that has formula C12H11ClN2O5S." [] synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" RELATED [ChemIDplus:] synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lasix (TN)" RELATED [KEGG DRUG:] synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" RELATED [ChemIDplus:] synonym: "Frusemide" RELATED [KEGG DRUG:] synonym: "Furosemide" EXACT [KEGG DRUG:] synonym: "C12H11ClN2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Furosemide "Wikipedia" xref: ChEMBL:102046 "ChEMBL COMPOUND" xref: KEGG DRUG:D00331 "KEGG DRUG" xref: ChemIDplus:54-31-9 "CAS Registry Number" xref: KEGG DRUG:54-31-9 "CAS Registry Number" relationship: has_role CHEBI:35498 is_a: CHEBI:35358 is_a: CHEBI:23134 is_a: CHEBI:24129 [Term] id: CHEBI:44445 name: nimesulide alt_id: CHEBI:44440 alt_id: CHEBI:7574 def: "An aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups." [] synonym: "4-NITRO-2-PHENOXYMETHANESULFONANILIDE" RELATED [PDBeChem:] synonym: "4'-nitro-2'-phenoxymethanesulfonanilide" RELATED [ChemIDplus:] synonym: "Nimesulide" EXACT [KEGG DRUG:] synonym: "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N2O5S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Nimesulide "Wikipedia" xref: ChEMBL:185553 "ChEMBL COMPOUND" xref: PDBeChem:NIM "PDBeChem" xref: Beilstein:2421175 "Beilstein Registry Number" xref: ChemIDplus:51803-78-2 "CAS Registry Number" xref: KEGG DRUG:D01049 "KEGG DRUG" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35544 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27798 is_a: CHEBI:35618 [Term] id: CHEBI:41423 name: celecoxib alt_id: CHEBI:3520 alt_id: CHEBI:41418 def: "A pyrazole that has formula C17H14F3N3O2S." [] synonym: "Celecoxib" EXACT [KEGG COMPOUND:] synonym: "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "Celebrex (TN)" RELATED [KEGG DRUG:] synonym: "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14F3N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:118694 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07589 "KEGG COMPOUND" xref: ChemIDplus:169590-42-5 "CAS Registry Number" xref: KEGG DRUG:D00567 "KEGG DRUG" xref: KEGG COMPOUND:169590-42-5 "CAS Registry Number" xref: ChemIDplus:184007-95-2 "CAS Registry Number" is_a: CHEBI:35358 relationship: has_role CHEBI:35544 relationship: has_role CHEBI:35481 is_a: CHEBI:26410 is_a: CHEBI:37143 [Term] id: CHEBI:42429 name: 2,6-difluorobenzenesulfonamide alt_id: CHEBI:42425 alt_id: CHEBI:32406 def: "A sulfonamide that has formula C6H5F2NO2S." [] synonym: "2,6-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "2,6-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RVVVGGCOFWWDEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FBT "PDBeChem" xref: Beilstein:2725401 "Beilstein Registry Number" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:42566 name: 3,5-difluorobenzenesulfonamide alt_id: CHEBI:42561 alt_id: CHEBI:32407 def: "A sulfonamide that has formula C6H5F2NO2S." [] synonym: "3,5-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "3,5-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc(F)cc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKQPOVUFDWKPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FBU "PDBeChem" xref: Beilstein:5333160 "Beilstein Registry Number" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:33269 name: 3-acetoxymercuri-4-aminobenzenesulfonamide def: "An arylmercury compound that has formula C8H10HgN2O4S." [] synonym: "(acetyloxy)[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE" RELATED [PDBeChem:] synonym: "(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [ChemIDplus:] synonym: "3-acetoxymercuri-4-aminobenzenesulfonamide" EXACT [ChemIDplus:] synonym: "3-amabs" RELATED [ChemIDplus:] synonym: "C8H10HgN2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEDUTBARXJHKFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:AAS "PDBeChem" xref: Beilstein:3675030 "Beilstein Registry Number" xref: Gmelin:103297 "Gmelin Registry Number" xref: ChemIDplus:16438-56-5 "CAS Registry Number" is_a: CHEBI:22648 is_a: CHEBI:35358 [Term] id: CHEBI:49484 name: 3-mercuri-4-aminobenzenesulfonamide alt_id: CHEBI:33254 alt_id: CHEBI:49481 def: "An arylmercury compound that has formula C6H7HgN2O2S." [] synonym: "[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [PDBeChem:] synonym: "[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-MERCURI-4-AMINOBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "C6H7HgN2O2S" RELATED FORMULA [PDBeChem:] synonym: "Nc1ccc(cc1[Hg])S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);" RELATED InChI [ChEBI:] synonym: "InChIKey=KGGLGSZFQPTPPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3670923 "Beilstein Registry Number" xref: PDBeChem:AMS "PDBeChem" is_a: CHEBI:22648 is_a: CHEBI:35358 [Term] id: CHEBI:34435 name: toluene-4-sulfonamide def: "A sulfonamide that has formula C7H9NO2S." [] synonym: "4-Toluenesulfonamide" RELATED [KEGG COMPOUND:] synonym: "Tosylamide" RELATED [ChemIDplus:] synonym: "p-Tolylsulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "p-Toluenesulfonamide" RELATED [ChemIDplus:] synonym: "4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Tosylamide" RELATED [ChemIDplus:] synonym: "C7H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LMYRWZFENFIFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:70-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C14412 "KEGG COMPOUND" xref: KEGG COMPOUND:70-55-3 "CAS Registry Number" xref: Beilstein:472689 "Beilstein Registry Number" xref: ChEMBL:116688 "ChEMBL COMPOUND" xref: ChemIDplus:70-55-3 "CAS Registry Number" is_a: CHEBI:35358 [Term] id: CHEBI:53782 name: N-chlorotoluene-p-sulfonamide def: "Toluene-p-sulfonamide chlorinated at nitrogen." [] synonym: "N-chloro-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "C7H8ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)NCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NXTVQNIVUKXOIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1148701 "ChEMBL COMPOUND" xref: Beilstein:1955353 "Beilstein Registry Number" xref: ChemIDplus:144-86-5 "CAS Registry Number" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:34435 relationship: is_conjugate_acid_of CHEBI:53787 [Term] id: CHEBI:3602 name: chloraminophenamide is_a: CHEBI:35358 [Term] id: CHEBI:3654 name: chlorthalidone def: "An isoindole that has formula C14H11ClN2O4S." [] synonym: "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorthalidone" EXACT [KEGG COMPOUND:] synonym: "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine" RELATED [ChemIDplus:] synonym: "phthalamudine" RELATED [ChemIDplus:] synonym: "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine" RELATED [ChemIDplus:] synonym: "phthalamodine" RELATED [ChemIDplus:] synonym: "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "chlorphthalidolone" RELATED [ChemIDplus:] synonym: "Chlortalidone" RELATED [KEGG COMPOUND:] synonym: "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "C14H11ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-36-1 "CAS Registry Number" xref: ChEMBL:234333 "ChEMBL COMPOUND" xref: Beilstein:312295 "Beilstein Registry Number" xref: Wikipedia:Chlorthalidone "Wikipedia" xref: KEGG COMPOUND:77-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C06908 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:24897 is_a: CHEBI:36683 [Term] id: CHEBI:35085 name: benzene-1-3-disulfonamide is_a: CHEBI:35358 [Term] id: CHEBI:32162 name: sulfamethopyrazine is_a: CHEBI:38314 is_a: CHEBI:35358 [Term] id: CHEBI:38545 name: rosuvastatin def: "A pyrimidine that has formula C22H28FN3O6S." [] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "C22H28FN3O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:287714-41-4 "CAS Registry Number" xref: Beilstein:9670765 "Beilstein Registry Number" xref: Wikipedia:Rosuvastatin "Wikipedia" xref: ChEMBL:518845 "ChEMBL COMPOUND" relationship: has_role CHEBI:35664 relationship: has_functional_parent CHEBI:38363 is_a: CHEBI:39447 is_a: CHEBI:35358 is_a: CHEBI:37143 [Term] id: CHEBI:44274 name: 1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione relationship: has_functional_parent CHEBI:27539 is_a: CHEBI:35358 [Term] id: CHEBI:45603 name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38275 is_a: CHEBI:35716 [Term] id: CHEBI:45115 name: 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)pyrrolidin-1-ylmethyl]benzamidine is_a: CHEBI:35359 is_a: CHEBI:37942 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:45087 name: N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is_a: CHEBI:37942 is_a: CHEBI:38275 is_a: CHEBI:46771 is_a: CHEBI:35358 [Term] id: CHEBI:46950 name: sultam def: "A sulfonamide in which the S-N bond is part of a ring." [] synonym: "sultams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35358 [Term] id: CHEBI:44567 name: (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide is_a: CHEBI:46949 is_a: CHEBI:38038 is_a: CHEBI:46950 [Term] id: CHEBI:40675 name: (3R,4S,5S,6R)-2-\{4-[(S)-hydroxy(methoxy)methyl]benzyl\}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide is_a: CHEBI:46949 is_a: CHEBI:46950 is_a: CHEBI:38038 [Term] id: CHEBI:42359 name: (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline is_a: CHEBI:36393 is_a: CHEBI:37143 is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:39788 name: (2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid is_a: CHEBI:46891 is_a: CHEBI:46959 is_a: CHEBI:35358 [Term] id: CHEBI:41212 name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:41232 name: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 is_a: CHEBI:46977 [Term] id: CHEBI:40732 name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40640 name: (4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40681 name: (4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40727 name: 2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40722 name: 2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40728 name: (4R)-4-hydroxy-2-(thien-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 is_a: CHEBI:46977 is_a: CHEBI:26961 [Term] id: CHEBI:40676 name: (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:43393 name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 is_a: CHEBI:38785 [Term] id: CHEBI:43390 name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 is_a: CHEBI:38785 [Term] id: CHEBI:3176 name: brinzolamide alt_id: CHEBI:499968 def: "A thienothiazine that has formula C12H21N3O5S3." [] synonym: "Brinzolamide" EXACT [KEGG COMPOUND:] synonym: "Azopt" RELATED [KEGG DRUG:] synonym: "(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O5S3" RELATED FORMULA [ChEBI:] synonym: "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:138890-62-7 "CAS Registry Number" xref: KEGG DRUG:D00652 "KEGG DRUG" xref: Wikipedia:Brinzolamide "Wikipedia" xref: KEGG COMPOUND:C07760 "KEGG COMPOUND" xref: KEGG COMPOUND:138890-62-7 "CAS Registry Number" xref: Beilstein:9651552 "Beilstein Registry Number" xref: ChEMBL:466278 "ChEMBL COMPOUND" relationship: has_role CHEBI:39456 relationship: has_role CHEBI:23018 is_a: CHEBI:35358 is_a: CHEBI:46977 [Term] id: CHEBI:43411 name: 3,4-didehydro-N(4)-deethylbrinzolamide def: "A sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group." [] synonym: "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" RELATED [PDBeChem:] synonym: "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N3O5S3" RELATED FORMULA [ChEBI:] synonym: "COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWGVKMKDRPFFRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:INM "PDBeChem" relationship: has_functional_parent CHEBI:3176 is_a: CHEBI:35358 [Term] id: CHEBI:43561 name: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide def: "An isoquinoline that has formula C12H15N3O2S." [] synonym: "N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide" RELATED [ChemIDplus:] synonym: "N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE" RELATED [PDBeChem:] synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "CNCCNS(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWUXKNZVMEPPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IQS "PDBeChem" xref: ChemIDplus:84478-11-5 "CAS Registry Number" xref: Beilstein:6337250 "Beilstein Registry Number" xref: ChEMBL:343485 "ChEMBL COMPOUND" is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:47495 name: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide def: "An isoquinoline that has formula C20H20BrN3O2S." [] synonym: "N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE" RELATED [PDBeChem:] synonym: "C20H20BrN3O2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CNCCNS(=O)(=O)c1cccc2cnccc12)=Cc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZXNDJNWUTGDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IQB "PDBeChem" is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:47177 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide is_a: CHEBI:38830 is_a: CHEBI:35358 is_a: CHEBI:37141 [Term] id: CHEBI:47229 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide is_a: CHEBI:35358 is_a: CHEBI:38830 is_a: CHEBI:37141 [Term] id: CHEBI:47419 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide is_a: CHEBI:37141 is_a: CHEBI:35358 is_a: CHEBI:38830 is_a: CHEBI:38418 [Term] id: CHEBI:41411 name: 4-\{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:24129 is_a: CHEBI:48891 [Term] id: CHEBI:41422 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}-2-(trifluoromethyl)benzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:37143 is_a: CHEBI:48891 [Term] id: CHEBI:41358 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:48891 [Term] id: CHEBI:48100 name: pyridinesulfonamide synonym: "pyridinesulfonamides" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:35358 [Term] id: CHEBI:7478 name: naratriptan def: "A heteroarylpiperidine that has formula C17H25N3O2S." [] synonym: "naratriptan" EXACT [IUPHAR:] synonym: "naratriptan" RELATED INN [ChemIDplus:] synonym: "naratriptan" RELATED INN [WHO MedNet:] synonym: "naratriptan" RELATED INN [WHO MedNet:] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide" RELATED [ChemIDplus:] synonym: "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide" RELATED [IUPHAR:] synonym: "naratriptanum" RELATED INN [WHO MedNet:] synonym: "C17H25N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121679-13-8 "CAS Registry Number" xref: Wikipedia:Naratriptan "Wikipedia" xref: KEGG COMPOUND:121679-13-8 "CAS Registry Number" xref: DrugBank:DB00952 "DrugBank" xref: KEGG COMPOUND:C07792 "KEGG COMPOUND" xref: ChEMBL:350297 "ChEMBL COMPOUND" xref: Beilstein:7656719 "Beilstein Registry Number" is_a: CHEBI:35358 relationship: has_role CHEBI:35941 is_a: CHEBI:27162 is_a: CHEBI:48585 [Term] id: CHEBI:47742 name: (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one is_a: CHEBI:35358 is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:38207 is_a: CHEBI:36683 is_a: CHEBI:48275 is_a: CHEBI:48585 [Term] id: CHEBI:43844 name: (4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino\}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:35358 is_a: CHEBI:48588 [Term] id: CHEBI:42211 name: 4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl\}amino)benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:43051 name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is_a: CHEBI:46908 is_a: CHEBI:38338 is_a: CHEBI:35358 [Term] id: CHEBI:46257 name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide is_a: CHEBI:38338 is_a: CHEBI:35358 [Term] id: CHEBI:41759 name: 4-(\{5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl\}amino)-N,N-dimethylbenzenesulfonamide is_a: CHEBI:38669 is_a: CHEBI:35358 [Term] id: CHEBI:42275 name: 4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:42134 name: 4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:48435 [Term] id: CHEBI:42182 name: 4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:43696 name: N-[2-(\{2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl\}amino)ethyl]naphthalene-2-sulfonamide is_a: CHEBI:46969 is_a: CHEBI:38338 is_a: CHEBI:25477 is_a: CHEBI:35358 [Term] id: CHEBI:47743 name: 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-\{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino\}propyl]naphthalene-2-sulfonamide is_a: CHEBI:48634 is_a: CHEBI:36393 is_a: CHEBI:25477 is_a: CHEBI:35358 is_a: CHEBI:22063 is_a: CHEBI:36683 [Term] id: CHEBI:42907 name: N-[2-oxo-3-((E)-phenyl\{[4-(piperidin-1-ylmethyl)phenyl]imino\}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide is_a: CHEBI:24829 is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:48738 name: piperidinesulfonamide synonym: "piperidinesulfonamides" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:40984 name: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:48738 is_a: CHEBI:37143 [Term] id: CHEBI:43374 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}glycine is_a: CHEBI:35358 is_a: CHEBI:26151 [Term] id: CHEBI:47182 name: \{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy\}acetic acid is_a: CHEBI:48588 is_a: CHEBI:35358 is_a: CHEBI:37141 is_a: CHEBI:35689 is_a: CHEBI:26961 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:47161 name: (1E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}prop-1-ene-1-sulfonamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:35358 [Term] id: CHEBI:47178 name: 2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethanesulfonamide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:47179 name: (E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethenesulfonamide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:47428 name: 5-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-1,2,4-triazole-3-sulfonamide is_a: CHEBI:26961 is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35727 is_a: CHEBI:35358 [Term] id: CHEBI:47442 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-indole-2-sulfonamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:35358 [Term] id: CHEBI:47438 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:38836 is_a: CHEBI:35358 [Term] id: CHEBI:47441 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}naphthalene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:35358 is_a: CHEBI:25477 [Term] id: CHEBI:47439 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:38836 is_a: CHEBI:35358 [Term] id: CHEBI:39758 name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-\{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl\}(hydroxy)phosphoryl]propanoic acid is_a: CHEBI:48864 relationship: has_functional_parent CHEBI:29031 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35358 [Term] id: CHEBI:40109 name: (R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:42400 name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide is_a: CHEBI:38099 is_a: CHEBI:37143 is_a: CHEBI:35358 [Term] id: CHEBI:44182 name: 2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:39704 name: 5-amino-1,3,4-thiadiazole-2-sulfonamide is_a: CHEBI:35358 is_a: CHEBI:38099 [Term] id: CHEBI:47065 name: 5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino\}-1,3,4-thiadiazole-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:45540 name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:39836 name: 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one is_a: CHEBI:27116 is_a: CHEBI:35622 is_a: CHEBI:35358 [Term] id: CHEBI:34262 name: 1,3-benzothiazole-2-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:45524 name: 4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:24129 [Term] id: CHEBI:46122 name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38418 [Term] id: CHEBI:39530 name: 4-\{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino\}-N-pyridin-2-ylbenzenesulfonamide is_a: CHEBI:48906 is_a: CHEBI:26421 is_a: CHEBI:35358 [Term] id: CHEBI:41388 name: 4-\{5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl\}benzenesulfonamide is_a: CHEBI:48891 is_a: CHEBI:35358 is_a: CHEBI:24129 [Term] id: CHEBI:41317 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl\}-N-methylbenzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:48891 [Term] id: CHEBI:43762 name: 4-\{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino\}-N-1,3-thiazol-2-ylbenzenesulfonamide is_a: CHEBI:38459 is_a: CHEBI:38418 is_a: CHEBI:35358 [Term] id: CHEBI:42306 name: 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide is_a: CHEBI:48902 is_a: CHEBI:35358 [Term] id: CHEBI:40232 name: N-\{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl\}benzenesulfonamide is_a: CHEBI:48891 is_a: CHEBI:35358 [Term] id: CHEBI:47138 name: N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide is_a: CHEBI:37141 is_a: CHEBI:48891 is_a: CHEBI:35358 [Term] id: CHEBI:46475 name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:43724 name: N-methyl-1-\{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl\}methanesulfonamide is_a: CHEBI:48906 is_a: CHEBI:35358 [Term] id: CHEBI:43438 name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-\{4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide is_a: CHEBI:22715 is_a: CHEBI:37716 is_a: CHEBI:48891 is_a: CHEBI:46969 is_a: CHEBI:35358 [Term] id: CHEBI:9329 name: sulfadoxine def: "A pyrimidine compound having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfadoxina" RELATED INN [ChemIDplus:] synonym: "Sulfadoxine" EXACT [KEGG COMPOUND:] synonym: "sulfadoxinum" RELATED INN [ChemIDplus:] synonym: "Sulforthomidine" RELATED [ChemIDplus:] synonym: "Sulphadoxine" RELATED [ChemIDplus:] synonym: "Sulphormethoxine" RELATED [ChemIDplus:] synonym: "4-Sulfanilamido-5,6-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "sulfadoxine" RELATED INN [KEGG DRUG:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01299 "DrugBank" xref: Wikipedia:Sulfadoxine "Wikipedia" xref: KEGG COMPOUND:C07630 "KEGG COMPOUND" xref: CiteXplore:11431418 "PubMed citation" xref: Beilstein:625453 "Beilstein Registry Number" xref: ChemIDplus:2447-57-6 "CAS Registry Number" xref: KEGG COMPOUND:2447-57-6 "CAS Registry Number" xref: KEGG DRUG:D00580 "KEGG DRUG" xref: ChEMBL:530546 "ChEMBL COMPOUND" relationship: has_role CHEBI:36047 relationship: has_role CHEBI:38068 is_a: CHEBI:35358 is_a: CHEBI:39447 [Term] id: CHEBI:9331 name: sulfamethizole def: "A 1,3,4-thiadiazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "sulfamethizole" RELATED INN [ChemIDplus:] synonym: "Sulfamethizole" EXACT [KEGG COMPOUND:] synonym: "4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rufol" RELATED BRAND_NAME [DrugBank:] synonym: "sulfametizol" RELATED INN [ChemIDplus:] synonym: "sulfamethizolum" RELATED INN [ChemIDplus:] synonym: "sulfamethizol" RELATED INN [ChEBI:] synonym: "C9H10N4O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2447702 "Patent" xref: ChEMBL:304115 "ChEMBL COMPOUND" xref: KEGG DRUG:D00870 "KEGG DRUG" xref: Beilstein:255002 "Beilstein Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Wikipedia:Sulfamethizole "Wikipedia" xref: ChemIDplus:144-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C08050 "KEGG COMPOUND" xref: DrugBank:DB00576 "DrugBank" relationship: has_role CHEBI:22582 relationship: has_role CHEBI:50502 is_a: CHEBI:35358 is_a: CHEBI:38099 [Term] id: CHEBI:4681 name: dofetilide def: "A sulfonamide that has formula C19H27N3O5S2." [] synonym: "dofetilide" RELATED INN [ChemIDplus:] synonym: "beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide" RELATED [ChemIDplus:] synonym: "Tikosyn" RELATED BRAND_NAME [DrugBank:] synonym: "Dofetilide" EXACT [KEGG COMPOUND:] synonym: "dofetilidum" RELATED INN [ChemIDplus:] synonym: "dofetilida" RELATED INN [ChemIDplus:] synonym: "N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27N3O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105638 "ChEMBL COMPOUND" xref: DrugBank:DB00204 "DrugBank" xref: Wikipedia:Dofetilide "Wikipedia" xref: ChemIDplus:115256-11-6 "CAS Registry Number" xref: Patent:EP245997 "Patent" xref: KEGG COMPOUND:C07751 "KEGG COMPOUND" xref: KEGG DRUG:D00647 "KEGG DRUG" xref: Patent:US4959366 "Patent" is_a: CHEBI:35358 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:50509 [Term] id: CHEBI:51450 name: bosentan def: "A pyrimidine that has formula C27H29N5O6S." [] synonym: "4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide" RELATED [ChemIDplus:] synonym: "bosentan" RELATED INN [ChemIDplus:] synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bosentan" RELATED INN [WHO MedNet:] synonym: "bosentan" RELATED INN [WHO MedNet:] synonym: "bosentanum" RELATED INN [WHO MedNet:] synonym: "p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "C27H29N5O6S" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Bosentan "Wikipedia" xref: KEGG DRUG:D07538 "KEGG DRUG" xref: DrugBank:DB00559 "DrugBank" xref: ChemIDplus:147536-97-8 "CAS Registry Number" xref: ChEMBL:193617 "ChEMBL COMPOUND" xref: Patent:US2986573 "Patent" is_a: CHEBI:35358 is_a: CHEBI:39447 is_a: CHEBI:15734 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:51451 [Term] id: CHEBI:51560 name: 3-phenyl-2,1-benzoxazole-5-sulfonamide def: "A 2,1-benzoxazole that has formula C13H10N2O3S." [] synonym: "3-phenyl-2,1-benzisoxazole-5-sulfonamide" RELATED [ChemIDplus:] synonym: "3-phenyl-2,1-benzoxazole-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N2O3S" RELATED FORMULA [ChemIDplus:] synonym: "NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=PGKNWOSSPKNVCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1081824 "Beilstein Registry Number" xref: ChemIDplus:33215-54-2 "CAS Registry Number" is_a: CHEBI:51546 is_a: CHEBI:35358 [Term] id: CHEBI:52007 name: monodansylcadaverine def: "An aminonaphthalene that has formula C17H25N3O2S." [] synonym: "N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Dansyl cadaverine" RELATED [ChEBI:] synonym: "C17H25N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDJCYLRROTRCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2951070 "Beilstein Registry Number" xref: ChemIDplus:10121-91-2 "CAS Registry Number" is_a: CHEBI:35358 is_a: CHEBI:38034 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52009 name: dapoxyl (2-aminoethyl)sulfonamide def: "A 1,3-oxazole that has formula C19H22N4O3S." [] synonym: "N-(2-aminoethyl)-4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N4O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N4O3S/c1-23(2)16-7-3-14(4-8-16)18-13-21-19(26-18)15-5-9-17(10-6-15)27(24,25)22-12-11-20/h3-10,13,22H,11-12,20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MYLMURYPGCSIQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35358 is_a: CHEBI:46812 relationship: has_role CHEBI:51217 [Term] id: CHEBI:10127 name: zonisamide alt_id: CHEBI:139857 def: "A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position." [] synonym: "zonisamide" RELATED INN [KEGG DRUG:] synonym: "3-(Sulfamoylmethyl)-1,2-benzisoxazole" RELATED [ChemIDplus:] synonym: "1-(1,2-benzisoxazol-3-yl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "zonisamidum" RELATED INN [DrugBank:] synonym: "1,2-Benzisoxazole-3-methanesulfonamide" RELATED [ChemIDplus:] synonym: "zonisamida" RELATED INN [DrugBank:] synonym: "Benzo[d]isoxazol-3-yl-methanesulfonamide" RELATED [ChEMBL:] synonym: "C8H8N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)Cc1noc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07504 "KEGG COMPOUND" xref: ChemIDplus:68291-97-4 "CAS Registry Number" xref: Patent:JP7877057 "Patent" xref: Patent:US4172896 "Patent" xref: KEGG DRUG:D00538 "KEGG DRUG" xref: KEGG DRUG:68291-97-4 "CAS Registry Number" xref: Wikipedia:Zonisamide "Wikipedia" xref: DrugBank:DB00909 "DrugBank" xref: KEGG COMPOUND:68291-97-4 "CAS Registry Number" xref: DrugBank:68291-97-4 "CAS Registry Number" xref: Beilstein:1077076 "Beilstein Registry Number" is_a: CHEBI:51545 is_a: CHEBI:35358 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35470 relationship: has_role CHEBI:50267 [Term] id: CHEBI:55548 name: sulfamoxole def: "A sulfonamide-based antibacterial agent where 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond." [] synonym: "sulfamoxole" RELATED INN [ChemIDplus:] synonym: "4,5-Dimethyl-2-sulfanilamidooxazole" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol" RELATED [ChemIDplus:] synonym: "sulfamoxol" RELATED INN [ChemIDplus:] synonym: "sulfamoxolum" RELATED INN [ChemIDplus:] synonym: "p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole" RELATED [ChemIDplus:] synonym: "N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole" RELATED [ChemIDplus:] synonym: "N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Sulfadimethyloxazole" RELATED [ChemIDplus:] synonym: "Oxasulfa" RELATED [ChemIDplus:] synonym: "4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulphamoxole" RELATED [ChemIDplus:] synonym: "4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "C11H13N3O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CYFLXLSBHQBMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:729-99-7 "CAS Registry Number" xref: CiteXplore:9886437 "PubMed citation" xref: NIST Chemistry WebBook:729-99-7 "CAS Registry Number" xref: CiteXplore:3237218 "PubMed citation" xref: Beilstein:248434 "Beilstein Registry Number" xref: KEGG DRUG:D02516 "KEGG DRUG" is_a: CHEBI:35358 is_a: CHEBI:35790 relationship: has_role CHEBI:22582 [Term] id: CHEBI:9139 name: sildenafil alt_id: CHEBI:46436 alt_id: CHEBI:600437 def: "A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position." [] synonym: "sildenafil" RELATED INN [KEGG DRUG:] synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "C22H30N6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07259 "KEGG COMPOUND" xref: Patent:EP463756 "Patent" xref: Patent:US5250534 "Patent" xref: ChemIDplus:139755-83-2 "CAS Registry Number" xref: ChEMBL:510802 "ChEMBL COMPOUND" xref: KEGG COMPOUND:139755-83-2 "CAS Registry Number" xref: Wikipedia:Sildenafil "Wikipedia" xref: KEGG DRUG:D08514 "KEGG DRUG" xref: DrugBank:DB00203 "DrugBank" xref: Beilstein:7673458 "Beilstein Registry Number" xref: PDBeChem:VIA "PDBeChem" is_a: CHEBI:38669 is_a: CHEBI:26144 is_a: CHEBI:35358 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50218 [Term] id: CHEBI:59007 name: 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid def: "A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring." [] synonym: "2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=TXKSEEXWAGLOIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9212723 "Beilstein Registry Number" is_a: CHEBI:35358 is_a: CHEBI:26144 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:59035 name: 5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide def: "A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine." [] synonym: "DNSBA-NO" RELATED [ChEBI:] synonym: "DNS-4NSBA" RELATED [ChEBI:] synonym: "5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(cc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTQDSMBOPQHOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22342371 "PubMed citation" xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:35800 relationship: has_role CHEBI:59174 [Term] id: CHEBI:59036 name: 5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide def: "A fluorescence-labelled model hapten formed by dansylation of 4-hydroxyaminobenzylamine." [] synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:] synonym: "DNS-4HABA" RELATED [ChEBI:] synonym: "5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(NO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20-21,23H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UQUFNTCYKMXVHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 [Term] id: CHEBI:59057 name: sulfachloropyridazine def: "A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine." [] synonym: "sulfachlorpyridazine" RELATED INN [ChemIDplus:] synonym: "sulphachlorpyridazine" RELATED [ChemIDplus:] synonym: "4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide" RELATED [ChEBI:] synonym: "4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide" RELATED [ChEBI:] synonym: "N1-(6-Chloro-3-pyridazinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "sulfacloropiridazina" RELATED INN [ChemIDplus:] synonym: "sulfachlorpyridazinum" RELATED INN [ChemIDplus:] synonym: "C10H9ClN4O2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=XOXHILFPRYWFOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3237218 "PubMed citation" xref: Beilstein:261558 "Beilstein Registry Number" xref: ChEMBL:967461 "ChEMBL COMPOUND" xref: KEGG DRUG:D05948 "KEGG DRUG" xref: ChemIDplus:80-32-0 "CAS Registry Number" is_a: CHEBI:35358 relationship: has_role CHEBI:36047 is_a: CHEBI:37921 is_a: CHEBI:36683 [Term] id: CHEBI:59037 name: 5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide def: "A fluorescence-labelled model hapten formed by dansylation of 4-aminobenzylamine." [] synonym: "DNS-4ABA" RELATED [ChEBI:] synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:] synonym: "N-(4-aminobenzyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N3O2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDYORVSJFIBPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 [Term] id: CHEBI:9398 name: tamsulosin def: "A sulfonamide that has formula C20H28N2O5S." [] synonym: "tamsulosin" RELATED INN [ChemIDplus:] synonym: "tamsulosina" RELATED INN [ChemIDplus:] synonym: "tamsulosine" RELATED INN [ChemIDplus:] synonym: "tamsulosinum" RELATED INN [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tamsulosin" EXACT [KEGG COMPOUND:] synonym: "5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide" RELATED [IUPHAR:] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" RELATED [ChemIDplus:] synonym: "C20H28N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:106133-20-4 "CAS Registry Number" xref: ChEMBL:161181 "ChEMBL COMPOUND" xref: ChemIDplus:106133-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C07124 "KEGG COMPOUND" xref: DrugBank:DB00706 "DrugBank" xref: Beilstein:6896059 "Beilstein Registry Number" xref: Patent:US4703063 "Patent" xref: Patent:EP34432 "Patent" xref: Wikipedia:Tamsulosin "Wikipedia" relationship: has_role CHEBI:37890 is_a: CHEBI:35358 [Term] id: CHEBI:59120 name: thioproperazine def: "A phenothiazine derivative having a dimethylaminosulfonyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "Tioproperazina" RELATED [ChemIDplus:] synonym: "(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "thioproperazine" RELATED INN [KEGG DRUG:] synonym: "thioproperazinum" RELATED INN [DrugBank:] synonym: "Thioperazine" RELATED [DrugBank:] synonym: "2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "Thioproperazin" RELATED [DrugBank:] synonym: "tioproferazina" RELATED INN [DrugBank:] synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "C22H30N4O2S2" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYCZNZBPPHOFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08585 "KEGG DRUG" xref: ChEMBL:708817 "ChEMBL COMPOUND" xref: ChemIDplus:316-81-4 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:633101 "Beilstein Registry Number" xref: DrugBank:DB01622 "DrugBank" xref: NIST Chemistry WebBook:316-81-4 "CAS Registry Number" xref: Patent:GB814512 "Patent" is_a: CHEBI:38093 is_a: CHEBI:46845 is_a: CHEBI:46920 is_a: CHEBI:35358 relationship: has_role CHEBI:37930 [Term] id: CHEBI:59061 name: N(2)-(2,4-dichlorophenyl)-N-(7-\{[(2,4-dichlorophenyl)amino]sulfonyl\}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide def: "A naphthalene-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position." [] synonym: "N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "analogue 4" RELATED [ChEBI:] synonym: "C24H17Cl4N3O4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHWBWHBJEXGPNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9821381 "Beilstein Registry Number" xref: CiteXplore:15456243 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:36683 is_a: CHEBI:25479 [Term] id: CHEBI:3047 name: benzthiazide def: "7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema." [] synonym: "benzothiazide" RELATED [ChEBI:] synonym: "benzotiazida" RELATED INN [ChemIDplus:] synonym: "6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide" RELATED [DrugBank:] synonym: "3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:] synonym: "3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzthiazidum" RELATED INN [ChemIDplus:] synonym: "Benzthiazide" EXACT [KEGG COMPOUND:] synonym: "benzthiazide" RELATED INN [ChemIDplus:] synonym: "3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "C15H14ClN3O4S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07759 "KEGG COMPOUND" xref: Beilstein:722681 "Beilstein Registry Number" xref: ChEMBL:774990 "ChEMBL COMPOUND" xref: KEGG DRUG:D00651 "KEGG DRUG" xref: Wikipedia:Benzthiazide "Wikipedia" xref: Patent:US3440244 "Patent" xref: DrugBank:DB00562 "DrugBank" xref: Patent:DE1137740 "Patent" xref: NIST Chemistry WebBook:91-33-8 "CAS Registry Number" xref: ChemIDplus:91-33-8 "CAS Registry Number" xref: KEGG COMPOUND:91-33-8 "CAS Registry Number" is_a: CHEBI:50265 relationship: has_role CHEBI:35498 is_a: CHEBI:35358 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3013 name: bendroflumethiazide alt_id: CHEBI:615239 def: "A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group." [] synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:] synonym: "+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "bendrofluazide" RELATED [ChemIDplus:] synonym: "3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "bendroflumethiazide" RELATED INN [KEGG DRUG:] synonym: "Bendroflumethiazide" EXACT [KEGG COMPOUND:] synonym: "6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:] synonym: "benzhydroflumethiazide" RELATED [ChemIDplus:] synonym: "C15H14F3N3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Bendroflumethiazide "Wikipedia" xref: Beilstein:373316 "Beilstein Registry Number" xref: Patent:GB863474 "Patent" xref: DrugBank:DB00436 "DrugBank" xref: KEGG DRUG:D00650 "KEGG DRUG" xref: KEGG COMPOUND:73-48-3 "CAS Registry Number" xref: Reaxys:373316 "Reaxys Registry Number" xref: KEGG COMPOUND:C07758 "KEGG COMPOUND" xref: ChemIDplus:73-48-3 "CAS Registry Number" xref: Patent:US3392168 "Patent" xref: ChEMBL:19056282 "PubMed citation" is_a: CHEBI:50265 is_a: CHEBI:35358 relationship: has_role CHEBI:35498 relationship: has_role CHEBI:35674 [Term] id: CHEBI:59243 name: (R)-bendroflumethiazide def: "The (R)-enantiomer of bendroflumethiazide." [] synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:] synonym: "(R)-3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:] synonym: "(3R)-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-bendrofluazide" RELATED [ChEBI:] synonym: "(R)-6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChEBI:] synonym: "(R)-benzhydroflumethiazide" RELATED [ChEBI:] synonym: "bendroflumethiazide" RELATED INN [ChemIDplus:] synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:] synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00436 "DrugBank" xref: Beilstein:11703827 "Beilstein Registry Number" is_a: CHEBI:3013 relationship: is_enantiomer_of CHEBI:59244 [Term] id: CHEBI:59244 name: (S)-bendroflumethiazide def: "The (S)-enantiomer of bendroflumethiazide." [] synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:860696 "ChEMBL COMPOUND" xref: DrugBank:DB00436 "DrugBank" is_a: CHEBI:3013 relationship: is_enantiomer_of CHEBI:59243 [Term] id: CHEBI:101085 name: diclofenamide alt_id: CHEBI:47477 alt_id: CHEBI:4505 def: "Benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma." [] synonym: "DICHLORPHENAMIDE" RELATED [ChEMBL:] synonym: "diclofenamida" RELATED INN [ChemIDplus:] synonym: "1,3-disulfamoyl-4,5-dichlorobenzene" RELATED [ChemIDplus:] synonym: "dichlorphenamide" RELATED [ChEMBL:] synonym: "4,5-dichloro-benzene-1,3-disulfonic acid diamide" RELATED [ChEMBL:] synonym: "diclofenamidum" RELATED INN [ChemIDplus:] synonym: "4,5-dichlorobenzene-1,3-disulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dichloro-5-sulfamylbenzenesulfonamide" RELATED [ChemIDplus:] synonym: "Dichlorophenamide" RELATED [ChEMBL:] synonym: "dichlofenamide" RELATED INN [ChEBI:] synonym: "dichlorophenamide" RELATED [ChEMBL:] synonym: "DICLOFENAMIDE" EXACT [ChEMBL:] synonym: "4,5-dichloro-m-benzenedisulfonamide" RELATED [ChemIDplus:] synonym: "1,3-disulfamyl-4,5-dichlorobenzene" RELATED [ChemIDplus:] synonym: "4,5-dichloro-1,3-benzenedisulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "4,5-dichloro-1,3-disulfamoylbenzene" RELATED [ChemIDplus:] synonym: "4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE" RELATED [PDBeChem:] synonym: "Diclofenamide" EXACT [KEGG COMPOUND:] synonym: "Dichlorphenamide" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl2N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Dichlorphenamide "Wikipedia" xref: Beilstein:2703329 "Beilstein Registry Number" xref: ChemIDplus:120-97-8 "CAS Registry Number" xref: DrugBank:DB01144 "DrugBank" xref: KEGG DRUG:D00518 "KEGG DRUG" xref: Patent:US2835702 "Patent" xref: NIST Chemistry WebBook:120-97-8 "CAS Registry Number" xref: PDBeChem:I7A "PDBeChem" xref: KEGG COMPOUND:C07459 "KEGG COMPOUND" xref: KEGG COMPOUND:120-97-8 "CAS Registry Number" is_a: CHEBI:35358 is_a: CHEBI:36683 relationship: has_role CHEBI:23018 [Term] id: CHEBI:4702 name: dorzolamide alt_id: CHEBI:101089 alt_id: CHEBI:42295 alt_id: CHEBI:105798 def: "5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension." [] synonym: "Dorzolamide" EXACT [KEGG COMPOUND:] synonym: "(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:] synonym: "4S,6S-dorzolamide" RELATED [ChemIDplus:] synonym: "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" RELATED [ChEBI:] synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dorzolamide" RELATED INN [ChemIDplus:] synonym: "DORZOLAMIDE" EXACT [ChEMBL:] synonym: "4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:] synonym: "4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:] synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" RELATED [PDBeChem:] synonym: "(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE" RELATED [PDBeChem:] synonym: "C10H16N2O4S3" RELATED FORMULA [ChEBI:] synonym: "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:120279-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C06969 "KEGG COMPOUND" xref: Patent:US4797413 "Patent" xref: DrugBank:DB00869 "DrugBank" xref: Beilstein:5910880 "Beilstein Registry Number" xref: Wikipedia:Dorzolamide "Wikipedia" xref: Patent:EP296879 "Patent" xref: KEGG DRUG:D07871 "KEGG DRUG" xref: ChemIDplus:120279-96-1 "CAS Registry Number" xref: ChEMBL:466274 "ChEMBL COMPOUND" xref: ChEMBL:11229775 "PubMed citation" xref: ChEMBL:10762051 "PubMed citation" xref: PDBeChem:ETS "PDBeChem" xref: ChEMBL:14611846 "PubMed citation" xref: ChEMBL:11425561 "PubMed citation" xref: ChEMBL:11906288 "PubMed citation" xref: ChEMBL:14684332 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:26961 relationship: has_role CHEBI:23018 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 [Term] id: CHEBI:101096 name: ethoxzolamide def: "1,3-Benzothiazole substituted a sulfonamide and an ethoxy group at positions 2 and 6, respectively. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic." [] synonym: "6-Ethoxy-benzothiazole-2-sulfonic acid amide" RELATED [ChEMBL:] synonym: "ethoxazolamide" RELATED [ChEMBL:] synonym: "6-ethoxy-2-benzothiazolesulfonamide" RELATED [ChemIDplus:] synonym: "6-ethoxybenzothiazole-2-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "ethoxyzolamide" RELATED [ChemIDplus:] synonym: "ETHOXZOLAMIDE" EXACT [ChEMBL:] synonym: "6-ethoxy-1,3-benzothiazole-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N2O3S2" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc2nc(sc2c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=OUZWUKMCLIBBOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:15456265 "PubMed citation" xref: ChEMBL:17343373 "PubMed citation" xref: ChEMBL:17228881 "PubMed citation" xref: ChEMBL:16942027 "PubMed citation" xref: ChEMBL:15908201 "PubMed citation" xref: ChEMBL:17475500 "PubMed citation" xref: ChEMBL:17681760 "PubMed citation" xref: ChEMBL:17588751 "PubMed citation" xref: ChEMBL:12617903 "PubMed citation" xref: ChEMBL:15686894 "PubMed citation" xref: ChEMBL:17646100 "PubMed citation" xref: ChEMBL:12747791 "PubMed citation" xref: ChEMBL:11087579 "PubMed citation" xref: ChEMBL:14611846 "PubMed citation" xref: ChEMBL:6737424 "PubMed citation" xref: ChEMBL:16165351 "PubMed citation" xref: ChEMBL:16039848 "PubMed citation" xref: ChEMBL:15603956 "PubMed citation" xref: ChEMBL:12643899 "PubMed citation" xref: ChEMBL:16539401 "PubMed citation" xref: ChEMBL:15149691 "PubMed citation" xref: ChEMBL:18242985 "PubMed citation" xref: ChEMBL:18307288 "PubMed citation" xref: ChEMBL:15454239 "PubMed citation" xref: ChEMBL:14684333 "PubMed citation" xref: ChEMBL:15686931 "PubMed citation" xref: ChEMBL:16039853 "PubMed citation" xref: ChEMBL:15905091 "PubMed citation" xref: ChEMBL:15771455 "PubMed citation" xref: KEGG DRUG:D02441 "KEGG DRUG" xref: ChemIDplus:452-35-7 "CAS Registry Number" xref: NIST Chemistry WebBook:452-35-7 "CAS Registry Number" xref: DrugBank:DB00311 "DrugBank" xref: ChEMBL:15546717 "PubMed citation" xref: ChEMBL:17125255 "PubMed citation" xref: ChEMBL:15664816 "PubMed citation" xref: ChEMBL:15686895 "PubMed citation" xref: ChEMBL:12039560 "PubMed citation" xref: ChEMBL:15081039 "PubMed citation" xref: ChEMBL:16168653 "PubMed citation" xref: ChEMBL:18374572 "PubMed citation" xref: ChEMBL:15908204 "PubMed citation" xref: ChEMBL:14971907 "PubMed citation" xref: ChEMBL:2810337 "PubMed citation" xref: Wikipedia:Ethoxzolamide "Wikipedia" xref: ChEMBL:16302824 "PubMed citation" xref: ChEMBL:15837316 "PubMed citation" xref: ChEMBL:17276072 "PubMed citation" xref: ChEMBL:17251018 "PubMed citation" xref: ChEMBL:15139757 "PubMed citation" xref: ChEMBL:18042384 "PubMed citation" xref: ChEMBL:10411484 "PubMed citation" xref: ChEMBL:11906288 "PubMed citation" xref: Patent:GB795174 "Patent" xref: ChEMBL:16459077 "PubMed citation" xref: ChEMBL:17064072 "PubMed citation" xref: ChEMBL:18359629 "PubMed citation" xref: ChEMBL:11123998 "PubMed citation" xref: Patent:US2868800 "Patent" xref: ChEMBL:16809036 "PubMed citation" xref: ChEMBL:15837325 "PubMed citation" xref: ChEMBL:17157501 "PubMed citation" xref: ChEMBL:12617904 "PubMed citation" xref: ChEMBL:14640555 "PubMed citation" xref: ChEMBL:15501039 "PubMed citation" xref: ChEMBL:2585443 "PubMed citation" xref: KEGG DRUG:452-35-7 "CAS Registry Number" xref: ChEMBL:12747790 "PubMed citation" xref: ChEMBL:17482815 "PubMed citation" xref: ChEMBL:17826101 "PubMed citation" xref: ChEMBL:17540563 "PubMed citation" xref: ChEMBL:18513964 "PubMed citation" xref: ChEMBL:16033263 "PubMed citation" is_a: CHEBI:37947 is_a: CHEBI:35358 relationship: has_role CHEBI:23018 relationship: has_role CHEBI:35498 relationship: has_role CHEBI:39456 [Term] id: CHEBI:62167 name: TAMe def: "An L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group." [] synonym: "TAME" EXACT [ChEBI:] synonym: "methyl N(2)-(p-tosyl)-L-argininate" RELATED [ChEBI:] synonym: "N(2)-(p-tolylsulfonyl)-L-arginine methyl ester" RELATED [ChEBI:] synonym: "tosyl-arginine methyl ester" RELATED [ChEBI:] synonym: "methyl N(2)-[(p-tolyl)sulphonyl]-L-argininate" RELATED [ChEBI:] synonym: "methyl N(2)-[(4-methylphenyl)sulfonyl]-L-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ts-Arg-OMe" RELATED [ChEBI:] synonym: "tame" EXACT [ChEBI:] synonym: "p-toluenesulfonyl-L-arginine methyl ester" RELATED [ChEBI:] synonym: "N(alpha)-p-tosyl-L-arginine methyl ester" RELATED [ChEBI:] synonym: "methyl N(2)-(p-toluenenesulfonyl)-L-argininate" RELATED [ChEBI:] synonym: "tosyl-L-arginine methyl ester" RELATED [ChEBI:] synonym: "p-toluensulfonyl-L-arginine methyl ester" RELATED [ChEBI:] synonym: "C14H22N4O4S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMJXALNHKIDOD-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20951947 "PubMed citation" xref: ChEMBL:168640 "ChEMBL COMPOUND" xref: Reaxys:2822643 "Reaxys Registry Number" xref: CiteXplore:6370244 "PubMed citation" is_a: CHEBI:27621 is_a: CHEBI:35358 [Term] id: CHEBI:63637 name: vemurafenib def: "A pyrrolopyridine sulfonamide inhibitor of BRAF and other kinases." [] synonym: "N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H18ClF2N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXBXXGIAQBQNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21639808 "PubMed citation" xref: CiteXplore:22083257 "PubMed citation" xref: Patent:WO2010114928 "Patent" xref: ChEMBL:791867 "ChEMBL COMPOUND" xref: CiteXplore:22037033 "PubMed citation" xref: CiteXplore:22028422 "PubMed citation" xref: Reaxys:12833468 "Reaxys Registry Number" xref: CiteXplore:22180495 "PubMed citation" xref: ChemIDplus:918504-65-1 "CAS Registry Number" xref: CiteXplore:21609436 "PubMed citation" is_a: CHEBI:46771 is_a: CHEBI:35358 is_a: CHEBI:37143 is_a: CHEBI:36683 relationship: has_role CHEBI:37699 [Term] id: CHEBI:63634 name: valdecoxib def: "A diphenylisoxazole sulfonamide used as a nonsteroidal anti-inflammatory drug (NSAID)." [] synonym: "4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14N2O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LNPDTQAFDNKSHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21720517 "PubMed citation" xref: CiteXplore:20717044 "PubMed citation" xref: CiteXplore:21073910 "PubMed citation" xref: Reaxys:8563786 "Reaxys Registry Number" xref: DrugBank:DB00580 "DrugBank" xref: Wikipedia:Valdecoxib "Wikipedia" xref: CiteXplore:20467258 "PubMed citation" xref: KEGG DRUG:D02709 "KEGG DRUG" xref: CiteXplore:21769548 "PubMed citation" xref: ChemIDplus:181695-72-7 "CAS Registry Number" is_a: CHEBI:55373 is_a: CHEBI:35358 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:35493 [Term] id: CHEBI:63628 name: tipranavir def: "A pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor." [] synonym: "tipranavir" RELATED INN [ChemIDplus:] synonym: "N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-((1R)-1-((6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)propyl)-5-(trifluoromethyl)-2-pyridinesulfonanilide" RELATED [ChemIDplus:] synonym: "C31H33F3N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUJUHGSWHZTSEU-FYBSXPHGSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00932 "DrugBank" xref: CiteXplore:21825300 "PubMed citation" xref: CiteXplore:22258921 "PubMed citation" xref: CiteXplore:22096044 "PubMed citation" xref: CiteXplore:21571982 "PubMed citation" xref: ChemIDplus:174484-41-4 "CAS Registry Number" xref: Reaxys:7698323 "Reaxys Registry Number" xref: CiteXplore:20368406 "PubMed citation" xref: KEGG DRUG:D08605 "KEGG DRUG" xref: CiteXplore:21041916 "PubMed citation" xref: CiteXplore:21576452 "PubMed citation" xref: CiteXplore:22007990 "PubMed citation" xref: CiteXplore:17620375 "PubMed citation" xref: CiteXplore:21871444 "PubMed citation" xref: ChEMBL:1222110 "ChEMBL COMPOUND" is_a: CHEBI:35358 relationship: has_role CHEBI:35660 relationship: has_role CHEBI:36044 [Term] id: CHEBI:63770 name: necrosulfonamide def: "A sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway." [] synonym: "(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide" RELATED [ChEBI:] synonym: "C18H15N5O6S2" RELATED FORMULA [ChEBI:] synonym: "COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\\C=C\\c2ccc(s2)[N+]([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=FNPPHVLYVGMZMZ-XBXARRHUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22265413 "PubMed citation" is_a: CHEBI:35358 is_a: CHEBI:38314 is_a: CHEBI:26961 [Term] id: CHEBI:64083 name: RS 39604 def: "An aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies." [] synonym: "RS-67506" RELATED [ChEBI:] synonym: "RS67506" RELATED [ChEBI:] synonym: "C26H36ClN3O6S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIWGRFRKLFIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21689105 "PubMed citation" xref: CiteXplore:11739263 "PubMed citation" xref: Reaxys:8524141 "Reaxys Registry Number" xref: CiteXplore:8903510 "PubMed citation" xref: CiteXplore:9243330 "PubMed citation" xref: CiteXplore:9689461 "PubMed citation" xref: CiteXplore:7582507 "PubMed citation" xref: ChEMBL:205405 "ChEMBL COMPOUND" xref: CiteXplore:15272208 "PubMed citation" xref: CiteXplore:12095647 "PubMed citation" is_a: CHEBI:26151 is_a: CHEBI:36683 is_a: CHEBI:35618 is_a: CHEBI:35358 is_a: CHEBI:17087 relationship: has_role CHEBI:48279 [Term] id: CHEBI:64072 name: ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate def: "A carboxylic ester that is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid." [] synonym: "GK02432" RELATED [SUBMITTER:] synonym: "ethyl 1-(4-{[(4-chlorophenyl)sulfonyl]amino}phenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15ClF3N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)16-11-24-26(17(16)19(21,22)23)14-7-5-13(6-8-14)25-31(28,29)15-9-3-12(20)4-10-15/h3-11,25H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKMXAIVWUULJOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1087892 "ChEMBL COMPOUND" xref: SUBMITTER:21277283 "PubMed citation" is_a: CHEBI:26410 is_a: CHEBI:37143 is_a: CHEBI:35358 is_a: CHEBI:36683 is_a: CHEBI:33308 [Term] id: CHEBI:64354 name: metolazone alt_id: CHEBI:6903 def: "A quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics." [] synonym: "7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide" RELATED [ChemIDplus:] synonym: "2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone" RELATED [ChemIDplus:] synonym: "metolazona" RELATED INN [DrugBank:] synonym: "metolazone" RELATED INN [KEGG DRUG:] synonym: "Zaroxolyn" RELATED BRAND_NAME [DrugBank:] synonym: "metolazonum" RELATED INN [DrugBank:] synonym: "7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide" RELATED [ChemIDplus:] synonym: "7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQCHWTWZEMGIFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2071258 "PubMed citation" xref: CiteXplore:16908225 "PubMed citation" xref: CiteXplore:1593359 "PubMed citation" xref: CiteXplore:8870895 "PubMed citation" xref: KEGG DRUG:D00431 "KEGG DRUG" xref: DrugBank:DB00524 "DrugBank" xref: CiteXplore:21387350 "PubMed citation" xref: CiteXplore:16189620 "PubMed citation" xref: ChEMBL:173548 "ChEMBL COMPOUND" xref: Reaxys:965506 "Reaxys Registry Number" xref: Patent:US3360518 "Patent" xref: CiteXplore:15095363 "PubMed citation" xref: Patent:US2008139593 "Patent" xref: NIST Chemistry WebBook:17560-51-9 "CAS Registry Number" xref: CiteXplore:16717105 "PubMed citation" xref: CiteXplore:1886511 "PubMed citation" xref: CiteXplore:12671341 "PubMed citation" xref: CiteXplore:16538931 "PubMed citation" xref: CiteXplore:8199745 "PubMed citation" xref: CiteXplore:21886902 "PubMed citation" xref: CiteXplore:9089428 "PubMed citation" xref: CiteXplore:1946137 "PubMed citation" xref: ChemIDplus:17560-51-9 "CAS Registry Number" xref: Wikipedia:Metolazone "Wikipedia" xref: CiteXplore:1928234 "PubMed citation" xref: CiteXplore:8205244 "PubMed citation" is_a: CHEBI:38530 is_a: CHEBI:36683 is_a: CHEBI:35358 relationship: has_role CHEBI:35498 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50184 [Term] id: CHEBI:51923 name: calcium crimson def: "An ammonium betaine that has formula C65H69N5O24S2." [] synonym: "5-{[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]sulfamoyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H69N5O24S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H69N5O24S2/c1-39(71)86-35-90-57(75)31-69(32-58(76)91-36-87-40(2)72)52-15-5-6-16-54(52)84-25-26-85-55-29-45(17-20-53(55)70(33-59(77)92-37-88-41(3)73)34-60(78)93-38-89-42(4)74)66-95(79,80)46-18-19-47(56(30-46)96(81,82)83)61-50-27-43-11-7-21-67-23-9-13-48(62(43)67)64(50)94-65-49-14-10-24-68-22-8-12-44(63(49)68)28-51(61)65/h5-6,15-20,27-30,66H,7-14,21-26,31-38H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IDMLRIMDYVWWRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:138067-54-6 "CAS Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:35284 is_a: CHEBI:35358 [Term] id: CHEBI:64490 name: 4-nitrosobenzenesulfonamide def: "A sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4." [] synonym: "4-nitrosobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O3S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1ccc(cc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O3S/c7-12(10,11)6-3-1-5(8-9)2-4-6/h1-4H,(H2,7,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCOEEKSSIVNAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22342371 "PubMed citation" xref: Reaxys:2692516 "Reaxys Registry Number" is_a: CHEBI:35800 is_a: CHEBI:35358 relationship: has_role CHEBI:59174 [Term] id: CHEBI:38116 name: sulfonamidate synonym: "sulfonamidates" RELATED [ChEBI:] is_a: CHEBI:33552 [Term] id: CHEBI:39422 name: octane-1-sulfonic acid def: "A sulfonic acid derivative that has formula C8H18O3S." [] synonym: "octane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGDAKIJYPIYLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:782259 "ChEMBL COMPOUND" xref: ChemIDplus:3944-72-7 "CAS Registry Number" xref: Beilstein:1764338 "Beilstein Registry Number" is_a: CHEBI:33552 relationship: has_role CHEBI:36333 [Term] id: CHEBI:39421 name: perfluorooctane-1-sulfonic acid def: "An organofluorine compound that has formula C8HF17O3S." [] synonym: "1-perfluorooctanesulfonic acid" RELATED [ChemIDplus:] synonym: "PFOS" RELATED [ChemIDplus:] synonym: "heptadecafluoro-1-octanesulfonic acid" RELATED [ChemIDplus:] synonym: "perfluorooctylsulfonic acid" RELATED [ChemIDplus:] synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8HF17O3S" RELATED FORMULA [ChemIDplus:] synonym: "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:580137 "Gmelin Registry Number" xref: ChEMBL:1317125 "ChEMBL COMPOUND" xref: ChemIDplus:1763-23-1 "CAS Registry Number" xref: Beilstein:1813859 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_role CHEBI:35679 relationship: has_functional_parent CHEBI:39422 [Term] id: CHEBI:48104 name: sulfonohydrazide synonym: "sulfonohydrazides" RELATED [ChEBI:] is_a: CHEBI:35362 is_a: CHEBI:33552 [Term] id: CHEBI:47300 name: 5-chloro-N'-\{[2-(trifluoromethyl)phenyl]sulfonyl\}-1-benzofuran-2-carbohydrazide is_a: CHEBI:38830 is_a: CHEBI:35363 is_a: CHEBI:48104 is_a: CHEBI:37143 is_a: CHEBI:36683 [Term] id: CHEBI:51872 name: sulfamidate def: "A compound where an oxygen atom and an amino group are bound to an SO2 unit." [] synonym: "sulfamidates" RELATED [ChEBI:] is_a: CHEBI:33552 [Term] id: CHEBI:51873 name: methyl methylsulfamate def: "A sulfamidate that has formula C2H7NO3S." [] synonym: "methylsulfamic acid, methyl ester" RELATED [ChemIDplus:] synonym: "methyl methylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:] synonym: "CNS(=O)(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO3S/c1-3-7(4,5)6-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQMHZKUDMSMIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1853103 "Beilstein Registry Number" xref: ChemIDplus:26118-69-4 "CAS Registry Number" is_a: CHEBI:51872 [Term] id: CHEBI:51875 name: p-nitrophenyl dimethylsulfamate def: "A sulfamidate that has formula C8H10N2O5S." [] synonym: "p-Nitrophenyl dimethylsulphamate" RELATED [ChemIDplus:] synonym: "4-nitrophenyl dimethylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N2O5S" RELATED FORMULA [ChEBI:] synonym: "CN(C)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABMFUZRWANUQNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1142-27-4 "CAS Registry Number" xref: Beilstein:1985895 "Beilstein Registry Number" is_a: CHEBI:51872 [Term] id: CHEBI:38035 name: hydroxylamine O-sulfonate synonym: "hydroxylamine O-sulfonates" RELATED [ChEBI:] is_a: CHEBI:33552 [Term] id: CHEBI:24401 name: glycosinolate synonym: "glycosinolates" RELATED [ChEBI:] synonym: "glycosinolate" EXACT [ChEBI:] relationship: has_role CHEBI:26619 is_a: CHEBI:35275 is_a: CHEBI:38035 [Term] id: CHEBI:24279 name: glucosinolate def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group." [] synonym: "glucosinolates" RELATED [ChEBI:] synonym: "glucosinolate" EXACT [ChEBI:] is_a: CHEBI:24401 [Term] id: CHEBI:24796 name: indolylmethylglucosinolate synonym: "indolylglucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolate" EXACT [ChEBI:] synonym: "indole glucosinolates" RELATED [ChEBI:] synonym: "indolylmethyl glucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolates" RELATED [ChEBI:] synonym: "indolyl glucosinolate" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:29028 name: glucobrassicin alt_id: CHEBI:5398 alt_id: CHEBI:60794 alt_id: CHEBI:24815 def: "An indolylmethylglucosinolate that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur." [] synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-IMG" RELATED [ChemIDplus:] synonym: "3-Indolylmethylglucosinolate" RELATED [ChemIDplus:] synonym: "indol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "3-Indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "Glucobrassicin" EXACT [KEGG COMPOUND:] synonym: "C16H20N2O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4356-52-9 "CAS Registry Number" xref: Wikipedia:Glucobrassicin "Wikipedia" xref: CiteXplore:19567706 "PubMed citation" xref: Beilstein:504069 "Beilstein Registry Number" xref: Reaxys:504069 "Reaxys Registry Number" xref: MetaCyc:CPD-1863 "MetaCyc" xref: KEGG COMPOUND:C05837 "KEGG COMPOUND" relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:64962 is_a: CHEBI:24796 is_a: CHEBI:24821 [Term] id: CHEBI:27842 name: sulfoglucobrassicin alt_id: CHEBI:291 alt_id: CHEBI:18639 def: "An indolylmethylglucosinolate that is glucobrassicin bearing an additional sulfo group on the indole nitrogen." [] synonym: "glucobrassicin-1-sulfonate" RELATED [ChEBI:] synonym: "1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(N-Sulfoindol-3-yl)methylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "C16H20N2O12S3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZFQZINWXSEVSO-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16658130 "PubMed citation" xref: KEGG COMPOUND:C08428 "KEGG COMPOUND" xref: KEGG COMPOUND:29702-28-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:29028 is_a: CHEBI:24796 is_a: CHEBI:24821 [Term] id: CHEBI:27506 name: neoglucobrassicin alt_id: CHEBI:7503 alt_id: CHEBI:25494 def: "An indolyl carbohydrate having the structure of glucobrassicin methoxylated at the N atom of the indole moiety." [] synonym: "1-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "1-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "MIMG" RELATED [ChemIDplus:] synonym: "1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Neoglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "1-Methoxy-3-indolylmethylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKKMITFKYRCCOL-CMZRPVNOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5187-84-8 "CAS Registry Number" xref: Reaxys:504892 "Reaxys Registry Number" xref: Beilstein:504892 "Beilstein Registry Number" xref: MetaCyc:1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE "MetaCyc" xref: KEGG COMPOUND:5187-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C08424 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 is_a: CHEBI:24821 is_a: CHEBI:24796 relationship: is_conjugate_acid_of CHEBI:64965 relationship: has_role CHEBI:26619 [Term] id: CHEBI:1865 name: 4-hydroxyglucobrassicin def: "An indolylmethylglucosinolate that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring." [] synonym: "4-Ohimg" RELATED [ChEBI:] synonym: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-3-indolylmethyl-glucosinolate" RELATED [MetaCyc:] synonym: "4-hydroxyindol-3-ylmethylglucosinolate" RELATED [ChemIDplus:] synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83327-20-2 "CAS Registry Number" xref: MetaCyc:4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE "MetaCyc" xref: CiteXplore:17828429 "PubMed citation" xref: CiteXplore:11397436 "PubMed citation" xref: Reaxys:8172243 "Reaxys Registry Number" xref: Beilstein:8172243 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:29028 is_a: CHEBI:24796 is_a: CHEBI:24821 relationship: is_conjugate_acid_of CHEBI:62724 [Term] id: CHEBI:1890 name: 4-methoxyglucobrassicin def: "An indolylmethylglucosinolate that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring." [] synonym: "4-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-3-indolylmethylglucosinolate" RELATED [ChEBI:] synonym: "4-Moimg" RELATED [ChemIDplus:] synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8172830 "Reaxys Registry Number" xref: Beilstein:8172830 "Beilstein Registry Number" xref: ChemIDplus:83327-21-3 "CAS Registry Number" xref: CiteXplore:17828429 "PubMed citation" xref: CiteXplore:11397436 "PubMed citation" xref: MetaCyc:4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE "MetaCyc" xref: CiteXplore:19567706 "PubMed citation" relationship: has_functional_parent CHEBI:29028 is_a: CHEBI:24821 is_a: CHEBI:24796 relationship: is_conjugate_acid_of CHEBI:62725 relationship: has_role CHEBI:26619 [Term] id: CHEBI:36445 name: alkylglucosinolate synonym: "alkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:5399 name: glucocapparin def: "An alkylglucosinolate that has formula C8H14NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucocapparin" EXACT [KEGG COMPOUND:] synonym: "C8H14NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBTOEGCOMHAXGV-CBQIKETKSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08404 "KEGG COMPOUND" xref: KEGG COMPOUND:497-77-8 "CAS Registry Number" is_a: CHEBI:36445 [Term] id: CHEBI:5414 name: glucoputranjivin def: "An alkylglucosinolate that has formula C10H18NO9S2." [] synonym: "2-methylethylglucosinolate" RELATED [ChEBI:] synonym: "isopropylglucosinolate" RELATED [ChEBI:] synonym: "Glucoputranjivin" EXACT [KEGG COMPOUND:] synonym: "1-S-[2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "propan-2-ylglucosinolate" RELATED [ChEBI:] synonym: "C10H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIQZGDVCQDPTG-GBMPTNJUSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08418 "KEGG COMPOUND" xref: KEGG COMPOUND:18432-16-1 "CAS Registry Number" is_a: CHEBI:36445 [Term] id: CHEBI:36446 name: propylglucosinolate def: "An alkylglucosinolate that has formula C10H18NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFJBUHOMGSOMHL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5407 name: glucoiberverin def: "A thia-alkylglucosinolate that has a 3-(methylsulfanyl)propyl side chain attached to the sulfonated oxime group." [] synonym: "Glucoiberverin" EXACT [KEGG COMPOUND:] synonym: "1-S-[4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZCVJVUJGULMO-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08412 "KEGG COMPOUND" xref: Reaxys:7726720 "Reaxys Registry Number" xref: Beilstein:7726720 "Beilstein Registry Number" xref: MetaCyc:3-METHYLTHIOPROPYL-GLUCOSINOLATE "MetaCyc" xref: Beilstein:6749077 "Beilstein Registry Number" xref: KEGG COMPOUND:26888-03-9 "CAS Registry Number" xref: Reaxys:6749077 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36446 is_a: CHEBI:62651 [Term] id: CHEBI:5406 name: glucoiberin def: "A sulfoxide that has formula C11H20NO10S3." [] synonym: "Glucoiberin" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)" RELATED [KEGG COMPOUND:] synonym: "3-methylsulfinylpropylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYYADMVYQURSX-GEINXPCQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:554-88-1 "CAS Registry Number" xref: Beilstein:6753605 "Beilstein Registry Number" xref: KEGG COMPOUND:C08411 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 is_a: CHEBI:35813 [Term] id: CHEBI:5400 name: glucocheirolin def: "A sulfone that has formula C11H20NO11S3." [] synonym: "Glucocheirolin" EXACT [KEGG COMPOUND:] synonym: "1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO11S3" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKQTQFWWIRBD-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15592-36-6 "CAS Registry Number" xref: Beilstein:5664221 "Beilstein Registry Number" xref: KEGG COMPOUND:C08405 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 is_a: CHEBI:35850 [Term] id: CHEBI:5402 name: glucocochlearin def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "sec-butylglucosinolate" RELATED [ChEBI:] synonym: "1-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "Glucocochlearin" EXACT [KEGG COMPOUND:] synonym: "1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t5?,6-,7-,8+,9-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUSWQPFNQXCPGB-FUYPYFFWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:499-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08407 "KEGG COMPOUND" is_a: CHEBI:36445 [Term] id: CHEBI:36447 name: isobutylglucosinolate def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKLKAEFXBVWMJP-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5403 name: glucoconringiin def: "An hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain." [] synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoconringiin" EXACT [KEGG COMPOUND:] synonym: "2-hydroxy-2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAQCRHEYVANDL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08408 "KEGG COMPOUND" xref: KEGG COMPOUND:28463-28-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:36447 is_a: CHEBI:62652 [Term] id: CHEBI:36448 name: butylglucosinolate def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVVJZLOTVDBCP-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5404 name: glucoerucin def: "A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group." [] synonym: "4-methylthiobutylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoerucin" EXACT [KEGG COMPOUND:] synonym: "C12H22NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKUMMDFLKGFCKH-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7727878 "Beilstein Registry Number" xref: Reaxys:7727878 "Reaxys Registry Number" xref: CiteXplore:5268204 "PubMed citation" xref: CiteXplore:15796582 "PubMed citation" xref: CiteXplore:20638746 "PubMed citation" xref: KEGG COMPOUND:21973-56-8 "CAS Registry Number" xref: Beilstein:3916831 "Beilstein Registry Number" xref: KEGG COMPOUND:C08409 "KEGG COMPOUND" xref: Reaxys:3916831 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:62651 relationship: has_role CHEBI:26619 [Term] id: CHEBI:5415 name: glucoraphanin def: "A sulfoxide that has formula C12H22NO10S3." [] synonym: "4-methylsufinylbutyl glucosinolate" RELATED [ChEBI:] synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoraphanin" EXACT [KEGG COMPOUND:] synonym: "4-methylsulfinylbutylglucosinolate" RELATED [ChEBI:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)" RELATED [KEGG COMPOUND:] synonym: "C12H22NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMMLNKINDDUDCF-SISVVIKZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:21414-41-5 "CAS Registry Number" xref: Beilstein:6754088 "Beilstein Registry Number" xref: KEGG COMPOUND:C08419 "KEGG COMPOUND" xref: ChemIDplus:21414-41-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:35813 [Term] id: CHEBI:5405 name: glucoerysolin def: "A sulfone that has formula C12H22NO11S3." [] synonym: "1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoerysolin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-" RELATED [KEGG COMPOUND:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "C12H22NO11S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJMGSLJQEIYHOF-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:22149-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C08410 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:35850 [Term] id: CHEBI:36449 name: 2-methylbutylglucosinolate def: "An alkylglucosinolate that has formula C12H22NO9S2." [] synonym: "1-S-[3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPOQDEMWLUGCEW-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5401 name: glucocleomin def: "A hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain." [] synonym: "2-hydroxy-2-methylbutylglucosinolate" RELATED [IUPAC:] synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEOJIKMFKHSAJU-IGHGXYNPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08406 "KEGG COMPOUND" xref: KEGG COMPOUND:36286-64-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:36449 is_a: CHEBI:62652 [Term] id: CHEBI:36450 name: pentylglucosinolate def: "An alkylglucosinolate that has formula C12H22NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWFSIYKVSPYQJX-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5396 name: glucoberteroin def: "A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group." [] synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG COMPOUND:] synonym: "1-S-[6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/t8-,10-,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFPHTVXBPLRLX-ZMHPAJMFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:29611-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C08401 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36450 is_a: CHEBI:62651 [Term] id: CHEBI:5395 name: glucoalyssin def: "A sulfoxide that has formula C13H24NO10S3." [] synonym: "Glucoalyssin" EXACT [KEGG COMPOUND:] synonym: "1-S-[6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)" RELATED [KEGG COMPOUND:] synonym: "C13H24NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCGRJSHMZWRQQ-LJBAHSCYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08400 "KEGG COMPOUND" xref: KEGG COMPOUND:499-37-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:36450 is_a: CHEBI:35813 [Term] id: CHEBI:36451 name: alkenylglucosinolate synonym: "alkenylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:9162 name: sinigrin def: "An alkenylglucosinolate that has formula C10H16NO9S2." [] synonym: "Sinigrin" EXACT [KEGG COMPOUND:] synonym: "allylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHZOWSSBXJXFOR-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3952-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C08427 "KEGG COMPOUND" xref: Beilstein:1407048 "Beilstein Registry Number" is_a: CHEBI:36451 [Term] id: CHEBI:5411 name: gluconapin def: "An alkenylglucosinolate that has formula C11H18NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gluconapin" EXACT [KEGG COMPOUND:] synonym: "3-butenylglucosinolate" RELATED [ChEBI:] synonym: "but-3-enylglucosinolate" RELATED [ChEBI:] synonym: "C11H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLYQBXHVYUJNQB-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19041-09-9 "CAS Registry Number" xref: Beilstein:5157931 "Beilstein Registry Number" xref: KEGG COMPOUND:C08415 "KEGG COMPOUND" is_a: CHEBI:36451 [Term] id: CHEBI:5416 name: glucoraphenin def: "A sulfoxide that has formula C12H20NO10S3." [] synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [ChEBI:] synonym: "Glucoraphenin" EXACT [KEGG COMPOUND:] synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)C=CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFLXCZJBYSPSKU-SISVVIKZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:28463-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C08420 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5411 is_a: CHEBI:35813 [Term] id: CHEBI:47798 name: xi-progoitrin def: "A glucosinolate that is gluconapin which has been hydroxylated at the 3-position of the pent-4-enimidoyl chain." [] synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5?,6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-RNFCHCRPSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:6773020 "Reaxys Registry Number" xref: Beilstein:6773020 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:5411 is_a: CHEBI:62663 [Term] id: CHEBI:8454 name: progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus:] synonym: "Progoitrin" EXACT [KEGG COMPOUND:] synonym: "C11H18NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-ILPXZUKPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:585-95-5 "CAS Registry Number" xref: ChemIDplus:585-95-5 "CAS Registry Number" xref: Beilstein:6640047 "Beilstein Registry Number" xref: Beilstein:3725711 "Beilstein Registry Number" xref: KEGG COMPOUND:C08425 "KEGG COMPOUND" is_a: CHEBI:47798 [Term] id: CHEBI:47797 name: epi-progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] synonym: "(S)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "epiprogoitrin" RELATED [ChemIDplus:] synonym: "1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(C[C@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-AUYZFIFFSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19237-18-4 "CAS Registry Number" xref: Beilstein:6133031 "Beilstein Registry Number" is_a: CHEBI:47798 [Term] id: CHEBI:5397 name: glucobrassicanapin def: "An alkenylglucosinolate that has formula C12H20NO9S2." [] synonym: "4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "pent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMJFVIGTHMOGNZ-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19041-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C08403 "KEGG COMPOUND" xref: Beilstein:5161206 "Beilstein Registry Number" is_a: CHEBI:36451 [Term] id: CHEBI:5412 name: gluconapoleiferin def: "A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain." [] synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "Gluconapoleiferin" EXACT [KEGG COMPOUND:] synonym: "C12H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGLQSKFSKZGRO-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08416 "KEGG COMPOUND" xref: KEGG COMPOUND:19764-03-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:5397 is_a: CHEBI:62663 [Term] id: CHEBI:36452 name: aralkylglucosinolate synonym: "aralkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:17127 name: glucotropeolin alt_id: CHEBI:5425 alt_id: CHEBI:14317 alt_id: CHEBI:22749 alt_id: CHEBI:24295 def: "An aralkylglucosinolate that has formula C14H19NO9S2." [] synonym: "Benzyl glucosinolate" RELATED [ChEBI:] synonym: "1-S-[2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucotropaeolin" RELATED [KEGG COMPOUND:] synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:] synonym: "benzylglucosinolate" RELATED [ChEBI:] synonym: "C14H19NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:499-26-3 "CAS Registry Number" xref: Beilstein:61369 "Beilstein Registry Number" xref: KEGG COMPOUND:C02153 "KEGG COMPOUND" xref: KEGG COMPOUND:499-26-3 "CAS Registry Number" is_a: CHEBI:36452 relationship: is_conjugate_acid_of CHEBI:58021 [Term] id: CHEBI:5409 name: glucolimnanthin def: "An aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group." [] synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:] synonym: "3-methoxybenzylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYDIUEJGEAUJAI-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4044035 "Beilstein Registry Number" xref: Reaxys:4044035 "Reaxys Registry Number" xref: KEGG COMPOUND:111810-95-8 "CAS Registry Number" xref: KEGG COMPOUND:C08414 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 is_a: CHEBI:36452 [Term] id: CHEBI:15911 name: desulfoglucotropeolin alt_id: CHEBI:14131 alt_id: CHEBI:23647 alt_id: CHEBI:4455 def: "A aralkylglucosinolate consisting of glucotropeolin lacking the oxime O-sulfo group." [] synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Desulfoglucotropeolin" EXACT [KEGG COMPOUND:] synonym: "C14H19NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXWFHEDNDCNERW-LPUQOGTASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:39056 "Reaxys Registry Number" xref: KEGG COMPOUND:C01069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 is_a: CHEBI:36452 [Term] id: CHEBI:5413 name: gluconasturtiin def: "An aralkylglucosinolate that has formula C15H20NO9S2." [] synonym: "1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "phenethylglucosinolate" RELATED [ChEBI:] synonym: "Gluconasturtiin" EXACT [KEGG COMPOUND:] synonym: "2-phenylethylglucosinolate" RELATED [ChEBI:] synonym: "C15H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIJIGYDFNXSET-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:499-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C08417 "KEGG COMPOUND" xref: Beilstein:3746836 "Beilstein Registry Number" is_a: CHEBI:36452 [Term] id: CHEBI:62651 name: thia-alkylglucosinolate def: "A glucosinolate in which the side-chain consists of a thia-alkyl group." [] synonym: "thia-alkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 is_a: CHEBI:16385 [Term] id: CHEBI:62652 name: hydroxy-alkylglucosinolate def: "A glucosinolate in which the side-chain consists of a hydroxylated alkyl group." [] synonym: "hydroxyalkylglucosinolates" RELATED [ChEBI:] synonym: "hydroxy-alkylglucosinolates" RELATED [ChEBI:] synonym: "hydroxyalkylglucosinolate" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:62663 name: hydroxy-alkenylglucosinolate def: "A glucosinolate in which the side-chain consists of a hydroxylated alkenyl group." [] synonym: "hydroxyalkenylglucosinolate" RELATED [ChEBI:] synonym: "hydroxy-alkenylglucosinolates" RELATED [ChEBI:] synonym: "hydroxyalkenylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:38094 name: arenesulfonate ester synonym: "arenesulfonate esters" RELATED [ChEBI:] is_a: CHEBI:33552 [Term] id: CHEBI:31991 name: phenol red def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney." [] synonym: "alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone" RELATED [ChEBI:] synonym: "Phenolsulfonphthalein" RELATED [KEGG COMPOUND:] synonym: "4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide" RELATED [ChemIDplus:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenol red" EXACT [KEGG COMPOUND:] synonym: "3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide" RELATED [ChEBI:] synonym: "PSP" RELATED [ChemIDplus:] synonym: "C19H14O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BELBBZDIHDAJOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:529968 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12600 "KEGG COMPOUND" xref: Beilstein:326470 "Beilstein Registry Number" xref: KEGG DRUG:D01200 "KEGG DRUG" xref: ChemIDplus:143-74-8 "CAS Registry Number" xref: KEGG COMPOUND:143-74-8 "CAS Registry Number" is_a: CHEBI:38087 is_a: CHEBI:33853 is_a: CHEBI:38088 is_a: CHEBI:38094 relationship: has_role CHEBI:50412 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:33295 [Term] id: CHEBI:8657 name: pyrazolate is_a: CHEBI:38094 is_a: CHEBI:26410 [Term] id: CHEBI:59146 name: 3-tosyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "dihydro-5,5-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methylbenzenesulfonate" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-dimethyl-3-[(tosyloxy)methyl]dihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C14H18O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPFZKOVGENAVRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59147 name: 3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate" RELATED [ChEBI:] synonym: "3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18O6S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLMYUNFAKDPFPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59148 name: 3-(benzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (benzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[[(phenylsulfonyl)oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate" RELATED [ChEBI:] synonym: "dihydro-5,5-dimethyl-3-[[(phenylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJKVLVWWXMKMBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59149 name: 3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-chlorobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15ClO5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDBZILYPRPDNTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:36683 [Term] id: CHEBI:59150 name: 3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-nitrobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "5,5-dimethyl-3-(4-nitrobenzenesulfonyloxy)methyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15NO7S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWYMYLIHUQJMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:35716 [Term] id: CHEBI:59424 name: bromophenol blue def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye." [] synonym: "3',3'',5',5''-tetrabromophenolsulfophthalein" RELATED [ChemIDplus:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromophenol blue, sultone form" RELATED [ChEBI:] synonym: "3',3'',5',5''-tetrabromophenolsulfonephthalein" RELATED [ChemIDplus:] synonym: "C19H10Br4O5S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDSAIICHUKSCKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-39-9 "CAS Registry Number" xref: Beilstein:61698 "Beilstein Registry Number" is_a: CHEBI:38088 is_a: CHEBI:38094 is_a: CHEBI:38087 is_a: CHEBI:33853 is_a: CHEBI:37141 relationship: has_role CHEBI:50412 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:37958 [Term] id: CHEBI:61544 name: 5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone def: "A butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "5,5-dimethyl-3-[(tosyloxy)ethyl]dihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C15H20O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRANIILUHHJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61545 name: 3-\{[2-(4-methoxyphenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O6S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRUVELZYLVNPFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61546 name: 3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C14H18O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWFQIZZZNFANG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61547 name: 3-\{[1-(4-chlorophenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C14H17ClO5S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPUSATZGKKPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:36683 [Term] id: CHEBI:61549 name: 5,5-dimethyl-3-\{[1-(4-nitrophenylsulfonyl)oxy]ethyl\}-dihydro-2(3H)-furanone def: "A butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-butyrolactone" RELATED [ChEBI:] synonym: "C14H17NO7S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADFXPKPWYXFXBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:35716 [Term] id: CHEBI:37826 name: sulfuric acid derivative synonym: "sulfuric acid derivatives" RELATED [ChEBI:] synonym: "sulfuric acid derivative" EXACT [ChEBI:] is_a: CHEBI:33424 relationship: has_functional_parent CHEBI:26836 [Term] id: CHEBI:26820 name: sulfates def: "Salts and esters of sulfuric acid" [] synonym: "sulfates" EXACT [ChEBI:] synonym: "sulphates" RELATED [ChEBI:] synonym: "sulfuric acid derivative" RELATED [ChEBI:] is_a: CHEBI:37826 [Term] id: CHEBI:25704 name: organic sulfate def: "Compounds of the general formula SO3HOR where R is an organyl group" [] synonym: "organic sulfates" RELATED [ChEBI:] synonym: "organic sulfates" RELATED [ChEBI:] is_a: CHEBI:26820 is_a: CHEBI:37826 is_a: CHEBI:33261 relationship: is_conjugate_acid_of CHEBI:58958 [Term] id: CHEBI:29281 name: alkyl sulfate alt_id: CHEBI:13810 alt_id: CHEBI:2583 alt_id: CHEBI:22325 synonym: "alkyl sulfates" RELATED [ChEBI:] synonym: "alkyl sulfate" EXACT [UniProt:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:45599 name: dodecyl hydrogen sulfate alt_id: CHEBI:32953 alt_id: CHEBI:45595 def: "An alkyl sulfate that has formula C12H26O4S." [] synonym: "sulfuric acid, monododecyl ester" RELATED [ChemIDplus:] synonym: "monododecyl hydrogen sulfate" RELATED [ChemIDplus:] synonym: "lauryl sulfuric acid" RELATED [ChemIDplus:] synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "DODECYL SULFATE" RELATED [PDBeChem:] synonym: "C12H26O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:778730 "ChEMBL COMPOUND" xref: Gmelin:220505 "Gmelin Registry Number" xref: ChemIDplus:1710530 "Beilstein Registry Number" xref: ChemIDplus:151-41-7 "CAS Registry Number" xref: PDBeChem:SDS "PDBeChem" is_a: CHEBI:29281 relationship: is_conjugate_acid_of CHEBI:23872 [Term] id: CHEBI:59050 name: dimethyl sulfate alt_id: CHEBI:371544 def: "The dimethyl ester of sulfuric acid." [] synonym: "DMS" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl sulphate" RELATED [ChemIDplus:] synonym: "Sulfato de dimetilo" RELATED [ChemIDplus:] synonym: "Sulfuric acid, dimethyl ester" RELATED [SUBMITTER:] synonym: "Dimethoxysulfone" RELATED [NIST Chemistry WebBook:] synonym: "Sulfate dimethylique" RELATED [ChemIDplus:] synonym: "dimethyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl monosulfate" RELATED [ChemIDplus:] synonym: "Sulfuric acid dimethyl ester" RELATED [ChEMBL:] synonym: "C2H6O4S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VAYGXNSJCAHWJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635994 "Beilstein Registry Number" xref: ChemIDplus:77-78-1 "CAS Registry Number" xref: NIST Chemistry WebBook:77-78-1 "CAS Registry Number" xref: ChEMBL:2299638 "PubMed citation" is_a: CHEBI:29281 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:35705 [Term] id: CHEBI:17760 name: methyl sulfate alt_id: CHEBI:14615 alt_id: CHEBI:6982 alt_id: CHEBI:25259 def: "An alkyl sulfate that has formula CH4O4S." [] synonym: "methyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl sulfate" EXACT [KEGG COMPOUND:] synonym: "Monomethyl sulfate" RELATED [KEGG COMPOUND:] synonym: "CH4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02704 "KEGG COMPOUND" xref: KEGG COMPOUND:75-93-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58261 is_a: CHEBI:64708 is_a: CHEBI:29281 [Term] id: CHEBI:34699 name: diethyl sulfate is_a: CHEBI:29281 [Term] id: CHEBI:34928 name: poly(vinyl sulfate) is_a: CHEBI:29281 is_a: CHEBI:53242 [Term] id: CHEBI:37919 name: aryl sulfate alt_id: CHEBI:13216 alt_id: CHEBI:2860 alt_id: CHEBI:22643 alt_id: CHEBI:13826 synonym: "aryl sulfates" RELATED [ChEBI:] synonym: "aryl sulfate" EXACT [UniProt:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:32147 name: sodium picosulfate is_a: CHEBI:37919 is_a: CHEBI:26421 [Term] id: CHEBI:16877 name: oxidized Watasenia luciferin alt_id: CHEBI:14713 alt_id: CHEBI:7831 alt_id: CHEBI:25746 def: "A member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively." [] synonym: "4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Watasenia luciferin" EXACT [KEGG COMPOUND:] synonym: "C25H21N3O9S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGFBCOUXJVZJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:OXIDIZED-WATASEMIA-LUCIFERIN "MetaCyc" xref: Reaxys:773217 "Reaxys Registry Number" xref: KEGG COMPOUND:C03888 "KEGG COMPOUND" is_a: CHEBI:37919 is_a: CHEBI:38314 relationship: is_conjugate_acid_of CHEBI:57935 relationship: has_role CHEBI:25747 [Term] id: CHEBI:10631 name: p-methylaminophenyl sulfate is_a: CHEBI:37919 [Term] id: CHEBI:43355 name: indoxyl sulfate def: "An aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group." [] synonym: "3-indolyl hydrogen sulfate" RELATED [ChEBI:] synonym: "3-Indoxyl sulfate" RELATED [ChemIDplus:] synonym: "Indol-3-yl sulfate" RELATED [HMDB:] synonym: "1H-indol-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-indolyl sulfate" RELATED [ChEBI:] synonym: "Indican" RELATED [ChemIDplus:] synonym: "Indoxylsulfuric acid" RELATED [ChemIDplus:] synonym: "indol-3-yl hydrogen sulfate" RELATED [ChEBI:] synonym: "indoxyl sulphate" RELATED [ChEBI:] synonym: "Indoxyl sulfic acid" RELATED [HMDB:] synonym: "3-Indoxylsulfuric acid" RELATED [ChemIDplus:] synonym: "indol-3-yl sulphate" RELATED [HMDB:] synonym: "C8H7NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BXFFHSIDQOFMLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22200422 "PubMed citation" xref: CiteXplore:22056374 "PubMed citation" xref: ChEMBL:795986 "ChEMBL COMPOUND" xref: CiteXplore:22326498 "PubMed citation" xref: CiteXplore:22483453 "PubMed citation" xref: CiteXplore:22200421 "PubMed citation" xref: CiteXplore:22213462 "PubMed citation" xref: CiteXplore:22200426 "PubMed citation" xref: CiteXplore:22318422 "PubMed citation" xref: HMDB:HMDB00682 "HMDB" xref: CiteXplore:22200425 "PubMed citation" xref: CiteXplore:22237753 "PubMed citation" xref: CiteXplore:22513409 "PubMed citation" xref: CiteXplore:22447217 "PubMed citation" xref: CiteXplore:22389425 "PubMed citation" xref: CiteXplore:22490877 "PubMed citation" xref: CiteXplore:17190852 "PubMed citation" xref: Reaxys:188887 "Reaxys Registry Number" xref: ChemIDplus:487-94-5 "CAS Registry Number" xref: CiteXplore:22231736 "PubMed citation" xref: PDBeChem:IOS "PDBeChem" is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:17840 is_a: CHEBI:37919 relationship: has_role CHEBI:25212 [Term] id: CHEBI:64414 name: 3-(3-sulfooxyphenyl)propanoic acid def: "A monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3." [] synonym: "3-[3-(sulfooxy)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mhppa sulfate" RELATED [ChEBI:] synonym: "3-(3-hydroxyphenyl)propanoic acid sulfate" RELATED [ChEBI:] synonym: "3-(m-sulfooxyphenyl)propanoic acid" RELATED [ChEBI:] synonym: "C9H10O6S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1cccc(OS(O)(=O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQWLPDPKVFZEOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3353649 "Reaxys Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: ChemIDplus:86321-32-6 "CAS Registry Number" is_a: CHEBI:37919 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:27905 name: phenyl hydrogen sulfate alt_id: CHEBI:25967 alt_id: CHEBI:8072 def: "An aryl sulfate that has formula C6H6O4S." [] synonym: "phenylsulfate" RELATED [ChemIDplus:] synonym: "phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenol sulfate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:937-34-8 "CAS Registry Number" xref: Beilstein:2047161 "Beilstein Registry Number" xref: KEGG COMPOUND:C02180 "KEGG COMPOUND" xref: KEGG COMPOUND:937-34-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:37919 [Term] id: CHEBI:25964 name: phenanthryl monosulfate synonym: "phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthryl monosulfates" RELATED [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 is_a: CHEBI:37919 [Term] id: CHEBI:19083 name: 1-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "1-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSLTXOSGWUKDQR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0535 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37456 [Term] id: CHEBI:19761 name: 2-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "2-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "2-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCNZBVHCFDPEAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0537 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37458 [Term] id: CHEBI:20185 name: 3-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "3-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCZQECVFFVKDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0538 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37459 [Term] id: CHEBI:20470 name: 4-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "4-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "4-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHHMZVUHHGUQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0539 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37460 [Term] id: CHEBI:20832 name: 9-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "9-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZPSKKPTONSSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0529 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37461 [Term] id: CHEBI:37457 name: phenanthryl hydrogen sulfate synonym: "phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthryl hydrogen sulfates" RELATED [ChEBI:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25964 [Term] id: CHEBI:37456 name: 1-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "1-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-1-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSLTXOSGWUKDQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2537488 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:19083 [Term] id: CHEBI:37458 name: 2-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "2-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-2-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=YCNZBVHCFDPEAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2536510 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:19761 [Term] id: CHEBI:37459 name: 3-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "3-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCZQECVFFVKDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2537525 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20185 [Term] id: CHEBI:37460 name: 4-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "phenanthren-4-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHHMZVUHHGUQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2537431 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20470 [Term] id: CHEBI:37461 name: 9-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "phenanthren-9-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZPSKKPTONSSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2288929 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20832 [Term] id: CHEBI:25958 name: phenanthrenediyl bissulfate is_a: CHEBI:25961 is_a: CHEBI:37919 [Term] id: CHEBI:25953 name: 3,4-phenanthrenediyl bissulfate def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." [] synonym: "phenanthrene-3,4-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-3,4-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSZDNVOCMMHYTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0528 "UM-BBD compID" is_a: CHEBI:25958 relationship: has_functional_parent CHEBI:16760 [Term] id: CHEBI:25956 name: 9,10-phenanthrenediyl bissulfate def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." [] synonym: "9,10-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIHMYOACRETPQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0530 "UM-BBD compID" is_a: CHEBI:25958 relationship: has_functional_parent CHEBI:20814 [Term] id: CHEBI:35422 name: 4-nitrophenyl hydrogen sulfate def: "An aryl sulfate that has formula C6H5NO6S." [] synonym: "4-nitrophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "4-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "para-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "sulfuric acid mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "p-nitrophenol sulfate" RELATED [ChemIDplus:] synonym: "C6H5NO6S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBGHTSSFSSUKLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:708359 "ChEMBL COMPOUND" xref: ChemIDplus:1080-04-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:37919 [Term] id: CHEBI:17675 name: Watasenia luciferin alt_id: CHEBI:22138 alt_id: CHEBI:12775 alt_id: CHEBI:10035 def: "An imidazopyrazine that has formula C26H21N3O9S2." [] synonym: "8-(phenylmethyl)-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]-pyrazin-3(7H)-one" RELATED [IUBMB:] synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "watasemiluciferin" RELATED [ChEBI:] synonym: "Watasenia luciferin" EXACT [KEGG COMPOUND:] synonym: "C26H21N3O9S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTGHKNQEZNRQKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02894 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:37919 is_a: CHEBI:37847 relationship: has_functional_parent CHEBI:2311 relationship: is_conjugate_acid_of CHEBI:58229 relationship: has_role CHEBI:25078 [Term] id: CHEBI:35724 name: carbohydrate sulfate synonym: "carbohydrate sulfates" RELATED [ChEBI:] synonym: "carbohydrate sulphates" RELATED [ChEBI:] is_a: CHEBI:25704 is_a: CHEBI:26819 is_a: CHEBI:63299 [Term] id: CHEBI:35722 name: sulfated glycosaminoglycan synonym: "glycosaminoglycan sulfate" RELATED [ChEBI:] synonym: "glycosaminoglycan sulfates" RELATED [ChEBI:] synonym: "sulfated glycosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 is_a: CHEBI:35724 [Term] id: CHEBI:37397 name: chondroitin sulfate alt_id: CHEBI:3676 alt_id: CHEBI:23224 def: "Any of a class of 10--60 kDa glycosaminoglycan sulfates, widely distributed in cartilage and other mammalian connective tissues." [] synonym: "chondroitin sulfuric acid" RELATED [ChemIDplus:] synonym: "chondroitin sulfates" RELATED [ChemIDplus:] synonym: "Chondroitinsulfat" RELATED [ChEBI:] synonym: "chondroitin polysulfate" RELATED [ChemIDplus:] synonym: "chondroitin sulphate" RELATED [ChemIDplus:] synonym: "Chondroitin sulfate" EXACT [KEGG COMPOUND:] xref: CiteXplore:7538297 "PubMed citation" xref: CiteXplore:11514091 "PubMed citation" xref: KEGG COMPOUND:9007-28-7 "CAS Registry Number" xref: KEGG COMPOUND:C00607 "KEGG COMPOUND" xref: ChemIDplus:9007-28-7 "CAS Registry Number" is_a: CHEBI:37395 relationship: has_functional_parent CHEBI:16137 is_a: CHEBI:35722 [Term] id: CHEBI:18296 name: chondroitin 6'-sulfate alt_id: CHEBI:3675 alt_id: CHEBI:23223 alt_id: CHEBI:13991 def: "A chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar." [] synonym: "chondroitin 6-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "Chondroitin sulfate C" RELATED [KEGG COMPOUND:] synonym: "Chondroitin 6'-sulfate" EXACT [KEGG COMPOUND:] synonym: "Chondroitin 6-sulfate" RELATED [KEGG COMPOUND:] synonym: "chondroitin 6'-sulfate" EXACT [ChEBI:] synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:25322-46-7 "CAS Registry Number" xref: CiteXplore:8686873 "PubMed citation" xref: MetaCyc:Chondroitin-Sulfate-C "MetaCyc" xref: Reaxys:11312765 "Reaxys Registry Number" xref: Reaxys:9896922 "Reaxys Registry Number" xref: CiteXplore:7538297 "PubMed citation" xref: KEGG COMPOUND:C00635 "KEGG COMPOUND" xref: KEGG COMPOUND:25322-46-7 "CAS Registry Number" is_a: CHEBI:37397 relationship: is_conjugate_acid_of CHEBI:62065 [Term] id: CHEBI:52562 name: chondroitin sulfate E def: "A chondroitin sulfate in which the site of sulfation is positions 4 and 6 of the N-acetylgalactosamine (GalNAc) sugar." [] synonym: "C16H27NO17S2" RELATED FORMULA [ChEBI:] xref: MetaCyc:Chondroitin-Sulfate-E "MetaCyc" xref: Beilstein:9384452 "Beilstein Registry Number" is_a: CHEBI:37397 relationship: has_functional_parent CHEBI:16137 relationship: is_conjugate_acid_of CHEBI:62063 [Term] id: CHEBI:18250 name: chondroitin 4'-sulfate alt_id: CHEBI:3674 alt_id: CHEBI:23222 alt_id: CHEBI:13990 def: "A chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar." [] synonym: "chondroitin A sulfate" RELATED [ChemIDplus:] synonym: "chondroitin 4-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "chondroitin sulfate type A" RELATED [ChemIDplus:] synonym: "Chondroitin 4-sulfate" RELATED [KEGG COMPOUND:] synonym: "Chondroitin sulfate A" RELATED [KEGG COMPOUND:] synonym: "Chondroitin 4'-sulfate" EXACT [KEGG COMPOUND:] synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:24967-93-9 "CAS Registry Number" xref: Reaxys:8611783 "Reaxys Registry Number" xref: CiteXplore:7538297 "PubMed citation" xref: MetaCyc:Chondroitin-Sulfate-A "MetaCyc" xref: KEGG COMPOUND:C00634 "KEGG COMPOUND" xref: KEGG COMPOUND:24967-93-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58422 is_a: CHEBI:37397 [Term] id: CHEBI:19036 name: chondroitin 4'-sulfate 1-(6'-L-aspartate) is_a: CHEBI:18250 [Term] id: CHEBI:35721 name: heparan sulfates is_a: CHEBI:24500 is_a: CHEBI:35722 [Term] id: CHEBI:28815 name: heparan sulfate alt_id: CHEBI:5661 alt_id: CHEBI:24507 alt_id: CHEBI:24502 def: "A linear polysaccharide in which the backbone consists of a variably sulfated repeating disaccharide unit." [] synonym: "Heparatan sulfate" RELATED [ChemIDplus:] synonym: "Heparitin monosulfate" RELATED [ChemIDplus:] synonym: "Heparan sulphate" RELATED [ChemIDplus:] synonym: "N-Acetylheparan sulfate" RELATED [ChemIDplus:] synonym: "Heparan N-sulfate" RELATED [ChemIDplus:] synonym: "Heparan sulfate" EXACT [KEGG COMPOUND:] synonym: "Heparitin sulfate" RELATED [KEGG COMPOUND:] synonym: "Heparin sulfate" RELATED [KEGG COMPOUND:] synonym: "Heparin monosulfate" RELATED [KEGG COMPOUND:] synonym: "(C12H19NO20S3)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9050-30-0 "CAS Registry Number" xref: Beilstein:8186767 "Beilstein Registry Number" xref: CiteXplore:8713797 "PubMed citation" xref: KEGG DRUG:D08536 "KEGG DRUG" xref: KEGG COMPOUND:9050-30-0 "CAS Registry Number" xref: KEGG COMPOUND:C00925 "KEGG COMPOUND" is_a: CHEBI:35721 [Term] id: CHEBI:18137 name: heparan sulfate alpha-D-glucosaminide alt_id: CHEBI:14389 alt_id: CHEBI:5663 alt_id: CHEBI:13556 alt_id: CHEBI:24498 def: "A heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." [] synonym: "heparan sulfate alpha-D-glucosaminide" EXACT [UniProt:] synonym: "Heparan sulfate alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] synonym: "C6H12NO5(C12H19NO18S3)n" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04384 "KEGG COMPOUND" is_a: CHEBI:35721 relationship: is_conjugate_acid_of CHEBI:58388 is_a: CHEBI:24495 [Term] id: CHEBI:17421 name: heparan sulfate N-acetyl-alpha-D-glucosaminide alt_id: CHEBI:14390 alt_id: CHEBI:5662 alt_id: CHEBI:24497 def: "A heparan sulfate having an N-acetyl-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." [] synonym: "Heparan sulfate N-acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04649 "KEGG COMPOUND" is_a: CHEBI:35721 is_a: CHEBI:24495 is_a: CHEBI:27425 [Term] id: CHEBI:17831 name: heparosan-N-sulfate D-glucuronic acid alt_id: CHEBI:5668 alt_id: CHEBI:14391 alt_id: CHEBI:24509 def: "A heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages." [] synonym: "poly[(1->4)-beta-D-glucuronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:] synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->]n" RELATED [ChEBI:] synonym: "[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->]n" RELATED [ChEBI:] synonym: "poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Heparosan-N-sulfate D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "heparosan-N-sulfate D-glucuronate" RELATED [UniProt:] synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" xref: KEGG COMPOUND:C04196 "KEGG COMPOUND" is_a: CHEBI:35721 is_a: CHEBI:33886 is_a: CHEBI:47952 relationship: is_conjugate_acid_of CHEBI:58287 [Term] id: CHEBI:17174 name: heparosan N-sulfate L-iduronic acid alt_id: CHEBI:24510 alt_id: CHEBI:14392 alt_id: CHEBI:5669 def: "A heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages." [] synonym: "poly[(1->4)-(alpha-L-idopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "[4)-alpha-L-IdopA-(1->4)-alpha-D-GlcpNS-(1->]n" RELATED [ChEBI:] synonym: "poly[(1->4)-alpha-L-iduronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:] synonym: "[4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS-(1->]n" RELATED [ChEBI:] synonym: "heparosan-N-sulfate L-iduronate" RELATED [UniProt:] synonym: "Heparosan-N-sulfate L-iduronate" RELATED [KEGG COMPOUND:] synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" xref: KEGG COMPOUND:C04073 "KEGG COMPOUND" is_a: CHEBI:35721 relationship: has_functional_parent CHEBI:47903 is_a: CHEBI:33897 relationship: is_conjugate_acid_of CHEBI:58041 [Term] id: CHEBI:24496 name: heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine is_a: CHEBI:35721 [Term] id: CHEBI:13555 name: [heparan sulfate]-N-sulfoglucosamine is_a: CHEBI:35721 is_a: CHEBI:24495 [Term] id: CHEBI:15981 name: [heparan sulfate]-glucosamine 3-sulfate alt_id: CHEBI:13557 alt_id: CHEBI:10157 is_a: CHEBI:24495 is_a: CHEBI:35721 [Term] id: CHEBI:18376 name: dermatan sulfate alt_id: CHEBI:23644 alt_id: CHEBI:4440 alt_id: CHEBI:14127 def: "Any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." [] synonym: "Chondroitin sulfate B" RELATED [KEGG COMPOUND:] synonym: "beta-Heparin" RELATED [KEGG COMPOUND:] synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:] synonym: "(C14H21NO14S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8390617 "Beilstein Registry Number" xref: ChemIDplus:24967-94-0 "CAS Registry Number" xref: KEGG COMPOUND:24967-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C00426 "KEGG COMPOUND" is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:4439 is_a: CHEBI:37395 relationship: has_role CHEBI:50248 relationship: has_role CHEBI:50249 relationship: is_conjugate_acid_of CHEBI:58465 [Term] id: CHEBI:24505 name: heparins is_a: CHEBI:35722 is_a: CHEBI:37395 [Term] id: CHEBI:28304 name: heparin alt_id: CHEBI:24501 alt_id: CHEBI:5664 def: "A highly sulfated linear glycosaminoglycan comprising complex patterns of uronic acid-(1->4)-D-glucosamine repeating subunits. Used as an injectable anticoagulant, it has the highest negative charge density of any known biological molecule." [] synonym: "Certoparin" RELATED [ChemIDplus:] synonym: "Parnaparin" RELATED [ChemIDplus:] synonym: "Sandoparin" RELATED [ChemIDplus:] synonym: "heparine" RELATED INN [ChemIDplus:] synonym: "Reviparin" RELATED [ChemIDplus:] synonym: "Fluxum" RELATED [ChemIDplus:] synonym: "heparina" RELATED INN [ChemIDplus:] synonym: "heparinum" RELATED INN [ChemIDplus:] synonym: "Cy 222" RELATED [ChemIDplus:] synonym: "Heparinic acid" RELATED [ChemIDplus:] synonym: "Bemiparin" RELATED [ChemIDplus:] synonym: "Enoxaparin" RELATED [KEGG COMPOUND:] synonym: "Heparin" EXACT [KEGG COMPOUND:] synonym: "(C26H40N2O36S5)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:18809206 "PubMed citation" xref: CiteXplore:8713797 "PubMed citation" xref: CiteXplore:16860191 "PubMed citation" xref: DrugBank:DB01109 "DrugBank" xref: ChemIDplus:9005-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00374 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-49-6 "CAS Registry Number" is_a: CHEBI:24505 [Term] id: CHEBI:27619 name: heparin glucosamine alt_id: CHEBI:5665 alt_id: CHEBI:24503 is_a: CHEBI:24505 [Term] id: CHEBI:28491 name: heparin glucosamine 3-O-sulfate alt_id: CHEBI:5666 alt_id: CHEBI:24504 def: "A sulfated glycosaminoglycan comprising heparin glucosamine that is randomly sulfated at position 3." [] is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:27619 [Term] id: CHEBI:27464 name: N-desulfoheparin alt_id: CHEBI:7264 alt_id: CHEBI:21699 is_a: CHEBI:24505 [Term] id: CHEBI:24956 name: keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:29057 [Term] id: CHEBI:24508 name: heparitins is_a: CHEBI:35722 [Term] id: CHEBI:28570 name: N-sulfoheparitin alt_id: CHEBI:7344 alt_id: CHEBI:21795 is_a: CHEBI:24508 [Term] id: CHEBI:28698 name: heparitin alt_id: CHEBI:24506 alt_id: CHEBI:5667 is_a: CHEBI:24508 [Term] id: CHEBI:55485 name: dermatan 6'-sulfate def: "A mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines." [] synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C15558 "KEGG COMPOUND" is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:4439 is_a: CHEBI:37395 relationship: is_conjugate_acid_of CHEBI:60055 [Term] id: CHEBI:60924 name: keratan sulfate def: "A sulfated glycosaminoglycan, a linear polymer that consists of the repeating disaccharide [3)-beta-Gal-(1->4)-beta-GlcNAc-(1->] and containing sulfo groups located at random positions." [] synonym: "keratosulfate" RELATED [SUBMITTER:] synonym: "keratan sulfates" RELATED [ChEBI:] is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:29057 is_a: CHEBI:37395 [Term] id: CHEBI:18331 name: keratan 6'-sulfate alt_id: CHEBI:6119 alt_id: CHEBI:14491 alt_id: CHEBI:24955 def: "A keratan sulfate with random sulfation at the 6'-position." [] is_a: CHEBI:60924 [Term] id: CHEBI:62820 name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc6OS-(1->]n def: "A sulfated glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosamine units, variably O-sulfated at the 6-position of the glucosamine residues and joined by (1->4)-linkages. The structure provided is representative and shows the most common repeating unit" [] synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc6OS-(1->]n" RELATED [ChEBI:] synonym: "(C15H23NO13)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:47952 [Term] id: CHEBI:62821 name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS6OS-(1->]n def: "A sulfated glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units, variably O-sulfated at the 6-position of the glucosamine residues and joined by (1->4)-linkages. The structure provided is representative and shows the most common repeating unit" [] synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS6OS-(1->]n" RELATED [ChEBI:] synonym: "(C12H19NO16)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:47952 [Term] id: CHEBI:24589 name: monosaccharide sulfate synonym: "monosaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 [Term] id: CHEBI:28525 name: D-galactose 6-sulfate alt_id: CHEBI:4142 alt_id: CHEBI:20959 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:24589 [Term] id: CHEBI:16809 name: D-glucose 6-sulfate alt_id: CHEBI:4171 alt_id: CHEBI:12969 alt_id: CHEBI:21003 def: "A monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position." [] synonym: "6-O-sulfo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 6-sulfate" EXACT [KEGG COMPOUND:] synonym: "C6H12O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCUVLMCXSDWQQC-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02827 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: is_conjugate_acid_of CHEBI:57904 is_a: CHEBI:24589 [Term] id: CHEBI:24585 name: hexosamine sulfate synonym: "hexosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24589 [Term] id: CHEBI:24155 name: galactosamine sulfate synonym: "galactosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24585 [Term] id: CHEBI:28447 name: N-acetyl-D-galactosamine 6-sulfate alt_id: CHEBI:7112 alt_id: CHEBI:21504 relationship: has_functional_parent CHEBI:28037 is_a: CHEBI:24155 [Term] id: CHEBI:44395 name: N-acetyl-beta-D-galactosamine 6-sulfate alt_id: CHEBI:44380 alt_id: CHEBI:44392 def: "A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted to its sulfate derivative." [] synonym: "beta-D-GalpNAc6S" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "C8H15NO9S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" xref: PDBeChem:NG6 "PDBeChem" xref: PDBeChem:NGS "PDBeChem" is_a: CHEBI:24155 relationship: is_conjugate_acid_of CHEBI:63270 [Term] id: CHEBI:37878 name: glucosamine sulfate alt_id: CHEBI:24270 alt_id: CHEBI:37877 synonym: "glucosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24585 is_a: CHEBI:37876 [Term] id: CHEBI:28132 name: N-acetyl-D-glucosamine 6-sulfate alt_id: CHEBI:7128 alt_id: CHEBI:21522 relationship: has_functional_parent CHEBI:506227 is_a: CHEBI:37878 [Term] id: CHEBI:28448 name: N-acetylglucosamine 4-sulfate alt_id: CHEBI:21608 alt_id: CHEBI:7202 is_a: CHEBI:37878 [Term] id: CHEBI:28406 name: N-acetyl-D-glucosamine 4-sulfate alt_id: CHEBI:7126 alt_id: CHEBI:21520 is_a: CHEBI:28448 relationship: has_functional_parent CHEBI:506227 [Term] id: CHEBI:27890 name: L-iduronic acid 2-sulfate alt_id: CHEBI:21339 alt_id: CHEBI:6251 def: "A monosaccharide sulfate that has formula C6H10O10S." [] synonym: "L-Iduronic acid, 2-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "2-O-sulfo-L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Iduronate 2-sulfate" RELATED [ChemIDplus:] synonym: "L-Iduronate 2-sulfate" RELATED [KEGG COMPOUND:] synonym: "C6H10O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PURMPUDWXOWORS-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03126 "KEGG COMPOUND" is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:28481 [Term] id: CHEBI:2869 name: ascorbic acid 2-sulfate is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:22652 is_a: CHEBI:63395 [Term] id: CHEBI:60288 name: D-glucuronic acid 3-sulfate def: "D-glucuronic acid esterified at O-3 by sulfuric acid." [] synonym: "3-O-sulfo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfoglucuronic acid" RELATED [ChemIDplus:] synonym: "D-glucuronic acid 3-(hydrogen sulfate)" RELATED [ChEBI:] synonym: "C6H10O10S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJXFFATZRGSBR-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14704908 "PubMed citation" xref: ChemIDplus:110231-93-1 "CAS Registry Number" is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:47953 [Term] id: CHEBI:60399 name: 2-O-sulfo-3,4-di-O-methyl-alpha-L-rhamnose def: "The 2-O-sulfo-3,4-di-O-methyl derivative of alpha-L-rhamnopyranose" [] synonym: "2-sulfate-3,4-di-O-methyl-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "6-deoxy-3,4-di-O-methyl-2-O-sulfo-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "3,4-di-O-methyl-2-O-sulfo-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O8S" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O8S/c1-4-5(13-2)6(14-3)7(8(9)15-4)16-17(10,11)12/h4-9H,1-3H3,(H,10,11,12)/t4-,5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZTCNRPXUUBLRS-TVNFTVLESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8025677 "PubMed citation" is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:27907 [Term] id: CHEBI:61791 name: N-acetyl-6-O-sulfo-D-glucosamine def: "The monosaccharide sulfate formed by sulfating N-acetyl-D-glucosamine at O(6)." [] synonym: "(SO3)->6-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO9S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO9S/c1-2(9)8-3-4(10)5(11)7(16-6(3)12)17-18(13,14)15/h3-7,10-12H,1H3,(H,8,9)(H,13,14,15)/t3-,4-,5+,6?,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEZIBRSKPYBVCG-DXDUYESSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15697247 "PubMed citation" is_a: CHEBI:24589 [Term] id: CHEBI:27894 name: glycerone sulfate alt_id: CHEBI:5455 alt_id: CHEBI:24357 def: "A carbohydrate sulfate that has formula C3H6O6S." [] synonym: "dihydroxyacetone monosulfate" RELATED [ChEBI:] synonym: "3-hydroxy-2-oxopropyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerone sulfate" EXACT [KEGG COMPOUND:] synonym: "Dihydroxyacetone sulfate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHFQGMZFDJMJMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4390269 "Beilstein Registry Number" xref: KEGG COMPOUND:C02543 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16016 is_a: CHEBI:35724 [Term] id: CHEBI:26829 name: sulfoglycolipid def: "A sulfate ester of a glycolipid." [] synonym: "sulfoglycolipids" RELATED [ChEBI:] is_a: CHEBI:33563 is_a: CHEBI:35724 is_a: CHEBI:61384 [Term] id: CHEBI:26828 name: sulfolipid I def: "The principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv." [] synonym: "6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfo-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Palmitoyl-3-phthioceranoyl-6,6'-bis(hydroxyphthioceranoyl) trehalose-2'-sulfate" RELATED [ChemIDplus:] synonym: "C148H286O20S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVUBWEWWCKPWSI-XCRVQMKQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53580-08-8 "CAS Registry Number" is_a: CHEBI:26829 relationship: is_conjugate_acid_of CHEBI:60094 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:36477 name: sulfoglycosphingolipid synonym: "sulfoglycosphingolipids" RELATED [ChEBI:] is_a: CHEBI:36526 is_a: CHEBI:26829 [Term] id: CHEBI:37986 name: lactosylceramide sulfate alt_id: CHEBI:25007 alt_id: CHEBI:6355 is_a: CHEBI:36477 is_a: CHEBI:17950 [Term] id: CHEBI:18318 name: galactosylceramide sulfate alt_id: CHEBI:24142 alt_id: CHEBI:26827 alt_id: CHEBI:9338 alt_id: CHEBI:14289 alt_id: CHEBI:36499 alt_id: CHEBI:24143 def: "A galactosylceramide subtituted at O(3) by a sulfo group." [] synonym: "galactosylceramide sulfates" RELATED [ChEBI:] synonym: "N-{(2S,3R,4E)-3-hydroxy-1-(3-O-sulfo-beta-D-galactopyranosyloxy)octadec-4-en-2-yl}alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphatide" RELATED [ChEBI:] synonym: "Sulfatide" RELATED [KEGG COMPOUND:] synonym: "Cerebroside 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "Galactosylceramidesulfate" RELATED [KEGG COMPOUND:] synonym: "galactosylceramide sulfate" EXACT [UniProt:] synonym: "C25H46NO11SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8104274 "PubMed citation" xref: CiteXplore:21167756 "PubMed citation" xref: CiteXplore:1378088 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG GLYCAN:G11122 "KEGG GLYCAN" xref: LIPID MAPS:LMSP06020000 "LIPID MAPS instance" xref: CiteXplore:6095072 "PubMed citation" xref: CiteXplore:16758576 "PubMed citation" xref: KEGG COMPOUND:C06125 "KEGG COMPOUND" is_a: CHEBI:36477 is_a: CHEBI:36498 [Term] id: CHEBI:28848 name: digalactosylceramide sulfate alt_id: CHEBI:4541 alt_id: CHEBI:23718 is_a: CHEBI:28811 is_a: CHEBI:36477 [Term] id: CHEBI:60372 name: 1-(3-O-sulfo-beta-D-galactosyl)sphingosine def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and lacking N-acyl group." [] synonym: "N-deacylated galactosylceramide sulfate" RELATED [ChEBI:] synonym: "lysosulfatide" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXSULSOCJNTUJS-YTBMLWRQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8814990 "Beilstein Registry Number" is_a: CHEBI:36477 [Term] id: CHEBI:62113 name: 3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L)." [] synonym: "3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac2SGL" RELATED [ChEBI:] synonym: "C68H130O17S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/t48-,49+,50-,51+,52-,53+,54-,55+,56?,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLBEYZSJQKXCL-FOTLIKEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62115 name: 2,3-di-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid." [] synonym: "2,3-di-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H82O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSBOXJLYROSOFT-MWHATQTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62118 name: 3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid." [] synonym: "3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H82O17S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H82O17S/c1-2-3-4-5-6-7-8-10-13-17-20-23-26-29-36(49)59-42-40(58-35(48)28-25-22-19-16-14-11-9-12-15-18-21-24-27-30-45)38(51)34(32-47)57-44(42)60-43-41(61-62(53,54)55)39(52)37(50)33(31-46)56-43/h33-34,37-47,50-52H,2-32H2,1H3,(H,53,54,55)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZDHEYUJAMAJHI-MWHATQTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62121 name: 3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid." [] synonym: "3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H88O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H88O16S/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35(3)45(54)61-42-40(52)37(34-49)59-47(62-46-43(63-64(55,56)57)41(53)39(51)36(33-48)58-46)44(42)60-38(50)32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h35-37,39-44,46-49,51-53H,4-34H2,1-3H3,(H,55,56,57)/t35?,36-,37-,39-,40-,41+,42+,43-,44-,46-,47-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKDUJLMQCDQDPP-TYJYIGFGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62120 name: 2-O-palmitoyl-2'-O-sulfo-3-O-triacontanoyl-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid." [] synonym: "2-O-palmitoyl-3-O-triacontanoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H110O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110O16S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-35-37-39-41-43-49(61)71-54-52(64)48(46-60)70-58(73-57-55(74-75(66,67)68)53(65)51(63)47(45-59)69-57)56(54)72-50(62)44-42-40-38-36-33-31-16-14-12-10-8-6-4-2/h47-48,51-60,63-65H,3-46H2,1-2H3,(H,66,67,68)/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJXQGLZBCCMZOI-RQQDWODESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62122 name: 3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid." [] synonym: "3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H98O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H98O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h39-42,44-49,51-54,56-58H,5-38H2,1-4H3,(H,60,61,62)/t39-,40-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPYFRSVOSNSOA-KVIUZPNGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62123 name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid." [] synonym: "2-O-palmitoyl-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H104O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H104O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41-45,47-52,54-57,59-61H,6-40H2,1-5H3,(H,63,64,65)/t41-,42-,43-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNPVEWRXRUDCFI-VDTWQNPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62125 name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid." [] synonym: "2-O-palmitoyl-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H106O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H106O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h41-46,48-53,55-58,60-62H,7-40H2,1-6H3,(H,64,65,66)/t41-,42-,43-,44-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APJXYLDCLVLYPT-TXTUAKQASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62127 name: 3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid." [] synonym: "3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose" EXACT [ChEBI:] synonym: "3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-[(2E)-2-methyleicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose" RELATED [ChEBI:] synonym: "C49H90O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H90O16S/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(3)47(56)63-44-42(54)39(36-51)61-49(64-48-45(65-66(57,58)59)43(55)41(53)38(35-50)60-48)46(44)62-40(52)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33,38-39,41-46,48-51,53-55H,4-32,34-36H2,1-3H3,(H,57,58,59)/b37-33+/t38-,39-,41-,42-,43+,44+,45-,46-,48-,49-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFHDXPZDJZUGHW-QFMDKXFESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62128 name: 3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid." [] synonym: "3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H96O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJPQHHFYMMVDPZ-ZKGQKARYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62131 name: 2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid." [] synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H102O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H102O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-61H,6-37,39-40H2,1-5H3,(H,63,64,65)/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOMXHODQVZCNSB-XKNIDABXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62133 name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." [] synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H104O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H104O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66)/b44-38+/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEVRXHPVRYSQOZ-ZZLYBKFXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62135 name: 2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid." [] synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H110O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H110O16S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-43(3)37-44(4)38-45(5)39-46(6)40-47(7)57(66)73-54-52(64)49(42-61)71-59(74-58-55(75-76(67,68)69)53(65)51(63)48(41-60)70-58)56(54)72-50(62)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h40,43-46,48-49,51-56,58-61,63-65H,8-39,41-42H2,1-7H3,(H,67,68,69)/b47-40+/t43-,44-,45-,46-,48+,49+,51+,52+,53-,54-,55+,56+,58+,59+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MACJVKSZPNGWQT-KLDSFJDCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62137 name: 2-O-octanoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." [] synonym: "2-O-octanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "C48H88O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMSJDVXFKVPQCB-YIJCZVJLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62138 name: 2'-O-sulfo-2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." [] synonym: "2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H120O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\\C)=C\\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H120O16S/c1-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-55(67)77-61-59(57(69)54(48-66)76-64(61)79-63-60(80-81(72,73)74)58(70)56(68)53(47-65)75-63)78-62(71)52(6)46-51(5)45-50(4)44-49(3)42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-2/h46,49-51,53-54,56-61,63-66,68-70H,7-45,47-48H2,1-6H3,(H,72,73,74)/b52-46+/t49-,50-,51-,53+,54+,56+,57+,58-,59-,60+,61+,63+,64+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSNRNZOEBYBEBY-ZTTPXEDBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62139 name: 2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid." [] synonym: "2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H96O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-49-47(65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2)45(57)42(38-54)64-52(49)67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVYLWIIJIYRLAT-ZKGQKARYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:62140 name: 3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid." [] synonym: "3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H96O16S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41-,42-,44-,45-,46+,47+,48-,49-,51-,52-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJPQHHFYMMVDPZ-HEUFSPGASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19454700 "PubMed citation" is_a: CHEBI:26829 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:62552 [Term] id: CHEBI:37861 name: nucleotide-sugar sulfate synonym: "nucleotide-sugar sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 [Term] id: CHEBI:17550 name: UDP-N-acetyl-D-galactosamine 4-sulfate alt_id: CHEBI:13472 alt_id: CHEBI:9822 alt_id: CHEBI:22114 def: "A nucleotide-sugar sulfate that has formula C17H27N3O20P2S." [] synonym: "Udp-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Udp-Ga1NAc-S" RELATED [ChemIDplus:] synonym: "Uridine diphosphate-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O20P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITVFJXYJMFKBES-RXKPRGQLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3863-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C04426 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16650 is_a: CHEBI:37861 relationship: is_conjugate_acid_of CHEBI:58188 [Term] id: CHEBI:16544 name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate alt_id: CHEBI:13471 alt_id: CHEBI:9821 alt_id: CHEBI:22113 def: "A nucleotide-sugar sulfate that has formula C17H27N3O23P2S2." [] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O23P2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPADIYKTUSHKJJ-RXKPRGQLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04589 "KEGG COMPOUND" is_a: CHEBI:37861 relationship: has_functional_parent CHEBI:16650 relationship: is_conjugate_acid_of CHEBI:57806 [Term] id: CHEBI:37909 name: oligosaccharide sulfate def: "Any oligosaccharide carrying at least one O-sulfo substituent." [] synonym: "oligosaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 [Term] id: CHEBI:1612 name: 3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate is_a: CHEBI:37909 [Term] id: CHEBI:45560 name: sucrose octasulfate is_a: CHEBI:37909 [Term] id: CHEBI:60117 name: trehalose sulfate def: "Any trehalose having at least one O-sulfo substituent." [] synonym: "trehalose sulfates" RELATED [ChEBI:] is_a: CHEBI:37909 [Term] id: CHEBI:60114 name: alpha,alpha-trehalose-2-sulfate def: "The 2-O-sulfo derivative of alpha,alpha-trehalose." [] synonym: "2-O-sulfo-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Trehalose 2-sulfate" RELATED [ChemIDplus:] synonym: "2-O-Sulfotrehalose" RELATED [ChemIDplus:] synonym: "2-Sulfotrehalose" RELATED [ChemIDplus:] synonym: "C12H22O14S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVFKPISWLUJJIJ-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1668481 "Beilstein Registry Number" xref: ChemIDplus:141923-45-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16551 relationship: is_conjugate_acid_of CHEBI:60091 is_a: CHEBI:60117 [Term] id: CHEBI:60322 name: 3-O-sulfo-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc def: "An amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence." [] synonym: "HNK-1 carbohydrate epitope" RELATED [ChEBI:] synonym: "3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-sulfo-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "C20H33NO20S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO20S/c1-4(24)21-7-9(26)13(6(3-23)36-18(7)32)38-19-11(28)14(8(25)5(2-22)37-19)39-20-12(29)15(41-42(33,34)35)10(27)16(40-20)17(30)31/h5-16,18-20,22-23,25-29,32H,2-3H2,1H3,(H,21,24)(H,30,31)(H,33,34,35)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKXIYZBZYOTHPH-SKSRJFFGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12472892 "PubMed citation" xref: CiteXplore:8798480 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 is_a: CHEBI:37909 [Term] id: CHEBI:61033 name: fondaparinux def: "A synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate." [] synonym: "Natural heparin pentasaccharide" RELATED [ChemIDplus:] synonym: "methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H53N3O49S8" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KANJSNBRCNMZMV-ABRZTLGGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9381701 "Reaxys Registry Number" xref: ChemIDplus:104993-28-4 "CAS Registry Number" is_a: CHEBI:35369 is_a: CHEBI:28963 is_a: CHEBI:37909 relationship: is_conjugate_acid_of CHEBI:61038 [Term] id: CHEBI:61044 name: 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position." [] synonym: "6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSSIKYJYLIRCAK-UHDFQWBXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22480 is_a: CHEBI:37909 relationship: is_conjugate_acid_of CHEBI:61041 [Term] id: CHEBI:61047 name: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->6)-[6-HO-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->6)-[6-O-HO3S-beta-D-Glc-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "C22H38N2O19S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTKWKEUJYJLARJ-VNYNYHFESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37909 is_a: CHEBI:59266 relationship: is_conjugate_acid_of CHEBI:61046 [Term] id: CHEBI:61055 name: 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine def: "A dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine." [] synonym: "6-O-HO3S-beta-D-Glc-(1->3)-[6-O-HO3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "6-O-sulfo-beta-D-glucopyranosyl-(1->3)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48N2O27S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKSDORESPCROL-DRPJQWSUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37909 is_a: CHEBI:59412 relationship: is_conjugate_acid_of CHEBI:61054 [Term] id: CHEBI:17139 name: 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol alt_id: CHEBI:20758 alt_id: CHEBI:2236 alt_id: CHEBI:12237 synonym: "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C22H36O22SR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04920 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50389 relationship: is_conjugate_acid_of CHEBI:58028 is_a: CHEBI:37909 [Term] id: CHEBI:62342 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S def: "An amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked beta(1->4) to a 6-sulfated N-acetyl-D-glucosamine residue." [] synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S" RELATED [JCBN:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine" RELATED [ChEBI:] synonym: "C20H35NO18S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-8(4-34-40(31,32)33)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHSZZSWMMWHSX-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17381513 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:37909 [Term] id: CHEBI:62344 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->6)-[beta-D-GalpNAc-(1->3)]-D-GalpNAc def: "An amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->6)-[beta-D-Gal-(1->3)]-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "C34H58N2O28S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O28S/c1-8-17(41)22(46)25(49)32(57-8)64-29-24(48)19(43)12(5-38)60-34(29)62-27-14(7-56-65(52,53)54)61-31(15(21(27)45)35-9(2)39)55-6-13-20(44)28(16(30(51)58-13)36-10(3)40)63-33-26(50)23(47)18(42)11(4-37)59-33/h8,11-34,37-38,41-51H,4-7H2,1-3H3,(H,35,39)(H,36,40)(H,52,53,54)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30?,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFPOLWWRURFPOA-PQEIWPTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17381513 "PubMed citation" is_a: CHEBI:37909 is_a: CHEBI:59268 [Term] id: CHEBI:62815 name: alpha-D-GlcNS(6S)-(1->4)-L-IdoUA(2S) def: "A two-membered oligosaccharide sulfate that consists of 2-O-sulfo-L-idopyranuronic acid having a 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl residue attached at the 4-position." [] synonym: "GlcNS6OS-IdoA2OS" RELATED [ChEBI:] synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-[2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl]-2-O-sulfo-L-idopyranuronic acid" RELATED [IUPAC:] synonym: "C12H21NO20S3" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H]([C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO20S3/c14-4-2(1-29-35(23,24)25)30-12(3(5(4)15)13-34(20,21)22)32-7-6(16)8(33-36(26,27)28)11(19)31-9(7)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5-,6+,7+,8-,9-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGMWIGKDFDNBLI-OGRCKCSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" is_a: CHEBI:37909 [Term] id: CHEBI:62817 name: alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoUA(2S)-(1->4)-D-GlcNS(6S) def: "A three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages." [] synonym: "GlcNS6OS-IdoA2OS-GlcNS6OS" RELATED [ChEBI:] synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32N2O30S5" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32N2O30S5/c21-7-3(1-43-53(34,35)36)46-17(6(8(7)22)20-52(31,32)33)48-12-10(24)13(50-55(40,41)42)18(49-14(12)15(25)26)47-11-4(2-44-54(37,38)39)45-16(27)5(9(11)23)19-51(28,29)30/h3-14,16-24,27H,1-2H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFKUBANLJONASD-ITOFUQPUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" is_a: CHEBI:37909 [Term] id: CHEBI:62818 name: alpha-L-IdoUA-(1->4)-D-GlcNS(6S) def: "A two-membered oligosaccharide sulfate that consists of 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose having an alpha-L-idopyranuronosyl residue attached at the 4-position." [] synonym: "alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-4-O-alpha-L-idopyranuronosyl-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" RELATED [IUPAC:] synonym: "IdoA-GlcNS6OS" RELATED [ChEBI:] synonym: "C12H21NO17S2" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJTWZKUCFSCJ-CEAOCLNISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" is_a: CHEBI:37909 [Term] id: CHEBI:63266 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S def: "A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre." [] synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-threo-hex-4-enopyranosyluronic acid)-beta-D-galactose 6-sulfate ester" RELATED [ChEBI:] synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-MUODBDBBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" xref: Reaxys:6853635 "Reaxys Registry Number" is_a: CHEBI:37909 relationship: has_functional_parent CHEBI:46280 relationship: is_conjugate_acid_of CHEBI:63267 is_a: CHEBI:16735 [Term] id: CHEBI:20361 name: (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate is_a: CHEBI:37909 [Term] id: CHEBI:15931 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose alt_id: CHEBI:11983 alt_id: CHEBI:20359 alt_id: CHEBI:1824 def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." [] synonym: "2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" RELATED [KEGG COMPOUND:] synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWBRFVRXCBBDEH-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04864 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57571 is_a: CHEBI:20361 [Term] id: CHEBI:16735 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose alt_id: CHEBI:20360 alt_id: CHEBI:1825 alt_id: CHEBI:11984 def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." [] synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [ChEBI:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [KEGG COMPOUND:] synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:] synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04865 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57878 is_a: CHEBI:25384 is_a: CHEBI:20361 [Term] id: CHEBI:63271 name: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc def: "An oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative." [] synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUCJYOQJTZLFJ-RBCDGZSOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:37909 relationship: has_functional_parent CHEBI:46280 relationship: is_conjugate_acid_of CHEBI:63274 [Term] id: CHEBI:37944 name: polysaccharide sulfate synonym: "polysaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 [Term] id: CHEBI:34674 name: dextran sulfate def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose sulfate units." [] synonym: "Polydextran sulfate" RELATED [ChemIDplus:] synonym: "Dextran sulfuric acid ester" RELATED [ChemIDplus:] synonym: "Dextran sulphate" RELATED [ChemIDplus:] synonym: "Dextran sulfate" EXACT [KEGG COMPOUND:] synonym: "Dextran polysulfate" RELATED [ChemIDplus:] synonym: "Dextran sulfuric acid" RELATED [ChemIDplus:] synonym: "Dextran sulfate 500" RELATED [ChemIDplus:] synonym: "(C12H20O29S6)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:8713797 "PubMed citation" xref: KEGG COMPOUND:C13723 "KEGG COMPOUND" xref: Beilstein:8187464 "Beilstein Registry Number" xref: ChemIDplus:9042-14-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:18269 is_a: CHEBI:37944 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:50249 [Term] id: CHEBI:34909 name: pentosan sulfate relationship: has_functional_parent CHEBI:15447 is_a: CHEBI:37944 [Term] id: CHEBI:3435 name: carrageenan def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, \"carrageen moss\" (Irish moss)." [] synonym: "carrageenans" RELATED [ChEBI:] synonym: "Carrageenan" EXACT [KEGG COMPOUND:] synonym: "carragheenan" RELATED [ChemIDplus:] synonym: "carrageenin" RELATED [ChemIDplus:] synonym: "carragheanin" RELATED [ChemIDplus:] synonym: "carrageenan" EXACT [JCBN:] xref: KEGG COMPOUND:C08818 "KEGG COMPOUND" xref: KEGG COMPOUND:9000-07-1 "CAS Registry Number" xref: ChemIDplus:9000-07-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:37165 is_a: CHEBI:37944 [Term] id: CHEBI:10583 name: kappa-carrageenan def: "A carrageenan that has formula (C12H17O12S)n." [] synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "kappa-Carrageenan" EXACT [KEGG COMPOUND:] synonym: "kappa-carrageenans" RELATED [UniProt:] synonym: "(C12H17O12S)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOZWUKQPJXOIG-XSBHQQIPSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02607 "KEGG COMPOUND" xref: Beilstein:8971047 "Beilstein Registry Number" xref: ChemIDplus:11114-20-8 "CAS Registry Number" xref: KEGG COMPOUND:11114-20-8 "CAS Registry Number" is_a: CHEBI:3435 [Term] id: CHEBI:37167 name: lambda-carrageenan def: "A carrageenan that has formula (C12H17O19S3)n." [] synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H17O19S3)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFLYIPGVTFOQCI-SQESNNFJSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:9064-57-7 "CAS Registry Number" is_a: CHEBI:3435 [Term] id: CHEBI:37168 name: iota-carrageenan def: "A carrageenan that has formula (C12H16O15S2)n." [] synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "iota-carrageenans" RELATED [UniProt:] synonym: "(C12H16O15S2)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIDSWKFAPCTSKL-RRQHLKGPSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:9062-07-1 "CAS Registry Number" xref: Beilstein:9964333 "Beilstein Registry Number" is_a: CHEBI:3435 [Term] id: CHEBI:63275 name: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid def: "A carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid." [] synonym: "4-deoxy-2-O-sulfo-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O9S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKZEQZRFIPKIF-UCORVYFPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35724 is_a: CHEBI:17478 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:17782 relationship: is_conjugate_acid_of CHEBI:63278 [Term] id: CHEBI:16158 name: steroid sulfate alt_id: CHEBI:9264 alt_id: CHEBI:15110 alt_id: CHEBI:26760 synonym: "steroid sulfates" RELATED [ChEBI:] synonym: "steroid O-sulfate" RELATED [UniProt:] is_a: CHEBI:47880 is_a: CHEBI:26819 is_a: CHEBI:25704 [Term] id: CHEBI:50107 name: 5beta-scymnol sulfate def: "A steroid sulfate that has formula C27H48O9S." [] synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Scymnol sulfate" EXACT [KEGG COMPOUND:] synonym: "C27H48O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUSPYUETNXNRO-JWBDLDPOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16261 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50106 is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:58808 [Term] id: CHEBI:50109 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate def: "A steroid sulfate that has formula C24H42O7S." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Petromyzonol 24-sulfate" RELATED [KEGG COMPOUND:] synonym: "5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate" RELATED [KEGG COMPOUND:] synonym: "C24H42O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZKSSHAWFCVDU-JLIFGLSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16259 "KEGG COMPOUND" xref: Beilstein:9677191 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:50108 is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:58809 [Term] id: CHEBI:17474 name: estrone 3-sulfate alt_id: CHEBI:4871 alt_id: CHEBI:23972 alt_id: CHEBI:14221 def: "A steroid sulfate that has formula C18H22O5S." [] synonym: "estrone sulfate" RELATED [ChemIDplus:] synonym: "estrone sulphate" RELATED [ChemIDplus:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate" RELATED [ChemIDplus:] synonym: "estrone hydrogen sulfate" RELATED [ChemIDplus:] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Estrone 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "C18H22O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2399598 "Beilstein Registry Number" xref: ChemIDplus:481-97-0 "CAS Registry Number" xref: ChEMBL:585955 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02538 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 relationship: is_conjugate_acid_of CHEBI:60050 is_a: CHEBI:16158 [Term] id: CHEBI:16473 name: cortisol 21-sulfate alt_id: CHEBI:3895 alt_id: CHEBI:14025 alt_id: CHEBI:23395 def: "A cortisol ester that has formula C21H30O8S." [] synonym: "(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate" RELATED [ChemIDplus:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cortisol-21-sulfate" RELATED [ChemIDplus:] synonym: "Cortisol 21-sulfate" EXACT [KEGG COMPOUND:] synonym: "C21H30O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOVLCJDINAUYJW-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02822 "KEGG COMPOUND" xref: ChemIDplus:1253-43-6 "CAS Registry Number" is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:57782 is_a: CHEBI:23396 [Term] id: CHEBI:16814 name: dehydroepiandrosterone sulfate alt_id: CHEBI:61003 alt_id: CHEBI:11912 alt_id: CHEBI:20247 alt_id: CHEBI:1724 def: "The steroid sulfate that is the 3-sulfate of dehydroepiandrosterone." [] synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "DHEA-S" RELATED [ChEBI:] synonym: "DHEA sulfate" RELATED [ChemIDplus:] synonym: "3-O-Sulfodehydroepiandrosterone" RELATED [ChemIDplus:] synonym: "Dehydroepiandrosterone 3-sulfate" RELATED [ChemIDplus:] synonym: "Prasterone sulfate" RELATED [ChemIDplus:] synonym: "Androst-5-en-17-on-3beta-yl sulfuric acid" RELATED [ChemIDplus:] synonym: "Dehydroisoandrosterone-3-sulfate" RELATED [ChemIDplus:] synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulphate" RELATED [ChEBI:] synonym: "(3-beta)-3-(Sulfooxy)androst-5-en-17-one" RELATED [ChemIDplus:] synonym: "Dehydroisoandrosterone sulfate" RELATED [ChemIDplus:] synonym: "Dehydroepiandrosterone sulphate" RELATED [ChemIDplus:] synonym: "17-Ketoandrost-5-en-3beta-yl sulfate" RELATED [ChemIDplus:] synonym: "Dehydroepiandrosterone monosulfate" RELATED [ChemIDplus:] synonym: "DHEAS" RELATED [ChemIDplus:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" RELATED [UniProt:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" RELATED [ChEBI:] synonym: "3beta-Hydroxyandrost-5-en-17-one 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone sulfate" EXACT [KEGG COMPOUND:] synonym: "C19H28O5S" RELATED FORMULA [ChEBI:] synonym: "C19H28O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05020010 "LIPID MAPS instance" xref: ChEMBL:541942 "ChEMBL COMPOUND" xref: CiteXplore:9661815 "PubMed citation" xref: CiteXplore:18307294 "PubMed citation" xref: ChemIDplus:651-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C04555 "KEGG COMPOUND" is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:57905 is_a: CHEBI:19168 relationship: has_functional_parent CHEBI:28689 [Term] id: CHEBI:4866 name: 17beta-estradiol 3-sulfate def: "A steroid sulfate that has formula C18H24O5S." [] synonym: "estradiol-3-sulfate" RELATED [ChemIDplus:] synonym: "estradiol 3-sulphate" RELATED [ChemIDplus:] synonym: "Estradiol-17beta 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZIGLSSUDXBTLJ-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3220773 "Beilstein Registry Number" xref: KEGG COMPOUND:C08357 "KEGG COMPOUND" xref: ChemIDplus:481-96-9 "CAS Registry Number" xref: ChEMBL:1151002 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST05020005 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:16158 [Term] id: CHEBI:792 name: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid) is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 [Term] id: CHEBI:1188 name: 2-methoxy-17beta-estradiol 3-sulfate is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:1191 name: 2-methoxyestrone 3-sulfate is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:17263 [Term] id: CHEBI:35419 name: 26-hydroxycholesterol 3-sulfate def: "A steroid sulfate that has formula C27H46O5S." [] synonym: "26-hydroxycholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCSROMOVNFYJNF-CCDZVGGQSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17703 is_a: CHEBI:16158 [Term] id: CHEBI:2149 name: 5beta-cyprinol sulfate def: "A steroid sulfate that has formula C27H48O8S." [] synonym: "3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Cyprinolsulfate" RELATED [LIPID MAPS:] synonym: "5beta-Cyprinolsulfate" RELATED [KEGG COMPOUND:] synonym: "C27H48O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAOLEMQCYWHOJQ-SWNQZQHISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05020004 "LIPID MAPS instance" xref: KEGG COMPOUND:C05468 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37913 is_a: CHEBI:16158 [Term] id: CHEBI:32143 name: equilin sodium sulfate relationship: has_functional_parent CHEBI:42309 is_a: CHEBI:16158 [Term] id: CHEBI:32148 name: prasterone sodium sulfate relationship: has_functional_parent CHEBI:28689 is_a: CHEBI:16158 [Term] id: CHEBI:9347 name: sulfoglycolithocholic acid def: "The 3-O-sulfo derivative of glycolithocholic acid." [] synonym: "Sulfolithocholylglycine" RELATED [KEGG COMPOUND:] synonym: "Glycolithocholate 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "Glycolithocholic acid 3-sulfate" RELATED [ChEBI:] synonym: "Sulfoglycolithocholate" RELATED [KEGG COMPOUND:] synonym: "Glycolithocholic acid sulfate" RELATED [ChemIDplus:] synonym: "N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXBAFXQVZOILS-OETIFKLTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15324-64-8 "CAS Registry Number" xref: KEGG COMPOUND:C11301 "KEGG COMPOUND" xref: LIPID MAPS:LMST05030004 "LIPID MAPS instance" xref: Beilstein:2405719 "Beilstein Registry Number" xref: KEGG COMPOUND:15324-64-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:37998 is_a: CHEBI:16158 relationship: is_conjugate_acid_of CHEBI:60007 is_a: CHEBI:36255 [Term] id: CHEBI:41321 name: cholesterol sulfate alt_id: CHEBI:35377 alt_id: CHEBI:41316 def: "A steroid sulfate that has formula C27H46O4S." [] synonym: "cholesteryl sulfate" RELATED [ChemIDplus:] synonym: "cholesterol sulfate" EXACT [ChemIDplus:] synonym: "cholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHOLEST-5-EN-3-YL HYDROGEN SULFATE" RELATED [PDBeChem:] synonym: "C27H46O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3225885 "Beilstein Registry Number" xref: ChemIDplus:1256-86-6 "CAS Registry Number" xref: PDBeChem:C3S "PDBeChem" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:16158 [Term] id: CHEBI:35421 name: lithocholic acid sulfate def: "A steroid sulfate that has formula C24H40O6S." [] synonym: "3alpha-sulfooxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid" RELATED [ChEBI:] synonym: "lithocholic acid 3-sulfate" RELATED [ChEBI:] synonym: "sulfolithocholic acid" RELATED [ChemIDplus:] synonym: "C24H40O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXDXVEYHEODSPN-HVATVPOCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34669-57-3 "CAS Registry Number" xref: ChEMBL:542207 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16325 is_a: CHEBI:16158 [Term] id: CHEBI:35420 name: pregnenolone sulfate def: "A steroid sulfate that has formula C21H32O5S." [] synonym: "(3beta)-3-(sulfooxy)pregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "5-pregnen-3beta-ol-20-one sulfate" RELATED [ChemIDplus:] synonym: "20-oxopregn-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "pregnenolone sulfate" EXACT [ChemIDplus:] synonym: "C21H32O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIJBBUIOWGGQOP-QGVNFLHTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2632294 "Beilstein Registry Number" xref: ChEMBL:753555 "ChEMBL COMPOUND" xref: ChemIDplus:1247-64-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:16158 [Term] id: CHEBI:37839 name: heterocyclyl sulfate synonym: "heterocyclyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:17706 name: Renilla luciferyl sulfate alt_id: CHEBI:25079 alt_id: CHEBI:6558 alt_id: CHEBI:14533 def: "A heterocyclyl sulfate that has formula C26H21N3O5S." [] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Luciferyl sulfate" RELATED [KEGG COMPOUND:] synonym: "C26H21N3O5S" RELATED FORMULA [ChEBI:] synonym: "C26H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTNBXHOBWPZGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02555 "KEGG COMPOUND" is_a: CHEBI:37839 relationship: has_functional_parent CHEBI:16531 relationship: is_conjugate_acid_of CHEBI:58242 [Term] id: CHEBI:37840 name: hydroxyflavone sulfate synonym: "hydroxyflavone sulfates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:24698 is_a: CHEBI:37839 [Term] id: CHEBI:26482 name: quercetin sulfate synonym: "quercetin sulfate" EXACT [ChEBI:] synonym: "quercetin sulfates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:37840 [Term] id: CHEBI:17730 name: quercetin 3-sulfate alt_id: CHEBI:26479 alt_id: CHEBI:14995 alt_id: CHEBI:8703 def: "A quercetin sulfate that has formula C15H10O10S." [] synonym: "quercetin 3-(hydrogen sulfate)" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "C15H10O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAYVNOVGHZZLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:781908 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00616 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58254 is_a: CHEBI:26482 [Term] id: CHEBI:26481 name: quercetin bissulfate synonym: "quercetin bissulfates" RELATED [ChEBI:] synonym: "quercetin bissulfate" EXACT [ChEBI:] is_a: CHEBI:26482 [Term] id: CHEBI:17875 name: quercetin 3,3'-bissulfate alt_id: CHEBI:8698 alt_id: CHEBI:26474 alt_id: CHEBI:14993 def: "A quercetin bissulfate that has formula C15H10O13S2." [] synonym: "5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "quercetin 3,3'-bis(hydrogen sulfate)" RELATED [ChEBI:] synonym: "Quercetin 3,3'-bissulfate" EXACT [KEGG COMPOUND:] synonym: "C15H10O13S2" RELATED FORMULA [ChEBI:] synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVENNDDRCHLONB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01155 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58305 is_a: CHEBI:26481 [Term] id: CHEBI:18030 name: quercetin 3,4'-bissulfate alt_id: CHEBI:26476 alt_id: CHEBI:14994 alt_id: CHEBI:8700 def: "A quercetin bissulfate having the sulfo groups at the 3- and 4'-positions." [] synonym: "quercetin 3,4'-bis(hydrogen sulfate)" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin 3,4'-bissulfate" EXACT [KEGG COMPOUND:] synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUUFJLJGMRBUTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01156 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58353 is_a: CHEBI:26481 [Term] id: CHEBI:26483 name: quercetin trissulfate synonym: "quercetin trissulfate" EXACT [ChEBI:] synonym: "quercetin trissulfates" RELATED [ChEBI:] is_a: CHEBI:26482 [Term] id: CHEBI:16557 name: quercetin 3,3',7-trissulfate alt_id: CHEBI:26473 alt_id: CHEBI:14992 alt_id: CHEBI:8697 def: "A quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions." [] synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin 3,3',7-trissulfate" EXACT [KEGG COMPOUND:] synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSKELVNYRIPTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03897 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57813 is_a: CHEBI:26483 [Term] id: CHEBI:28167 name: quercetin 3,4',7-trissulfate alt_id: CHEBI:8699 alt_id: CHEBI:26475 def: "A quercetin trissulfate that has formula C15H10O16S3." [] synonym: "5-hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin 3,4',7-trissulfate" EXACT [KEGG COMPOUND:] synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=OHGDJKUWKHBWFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03898 "KEGG COMPOUND" is_a: CHEBI:26483 [Term] id: CHEBI:1905 name: 4-methylumbelliferone sulfate relationship: has_functional_parent CHEBI:27510 is_a: CHEBI:37839 [Term] id: CHEBI:2131 name: 5-methyl-3-isoxazolyl sulfate def: "A heterocyclyl sulfate that has formula C4H5NO5S." [] synonym: "5-methylisoxazol-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-3-isoxazolyl sulfate" EXACT [KEGG COMPOUND:] synonym: "C4H5NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(OS(O)(=O)=O)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=RQDUXWSGZLYVCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11105 "KEGG COMPOUND" xref: Beilstein:1107973 "Beilstein Registry Number" is_a: CHEBI:37839 is_a: CHEBI:55373 [Term] id: CHEBI:4734 name: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate is_a: CHEBI:37947 is_a: CHEBI:37839 [Term] id: CHEBI:55454 name: genistein 4',7-disulfate def: "A bisulfonated derivative of genistein." [] synonym: "4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O11S2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWNCXQGSYSVIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37839 relationship: has_functional_parent CHEBI:28088 relationship: is_conjugate_acid_of CHEBI:55453 [Term] id: CHEBI:37862 name: O-sulfoamino acid synonym: "O-sulfoamino acids" RELATED [ChEBI:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:18103 name: L-tyrosine methyl ester 4-sulfate alt_id: CHEBI:21414 alt_id: CHEBI:6315 alt_id: CHEBI:13183 def: "An O-sulfoamino acid consisting of L-tyrosine methyl ester having a sulfo group attached to the phenolic oxygen." [] synonym: "methyl O-sulfo-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tyrosine methyl ester 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "C10H13NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDFIILFQPTRLI-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04201 "KEGG COMPOUND" is_a: CHEBI:37862 relationship: is_conjugate_acid_of CHEBI:58377 is_a: CHEBI:21415 [Term] id: CHEBI:37875 name: acyl sulfate synonym: "acyl sulfates" RELATED [ChEBI:] is_a: CHEBI:37787 is_a: CHEBI:25704 [Term] id: CHEBI:17709 name: 5'-adenylyl sulfate alt_id: CHEBI:40562 alt_id: CHEBI:22247 alt_id: CHEBI:2486 alt_id: CHEBI:13741 alt_id: CHEBI:13743 alt_id: CHEBI:12059 def: "An adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups." [] synonym: "5'-adenylyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine phosphosulfate" RELATED [ChemIDplus:] synonym: "ADENOSINE-5'-PHOSPHOSULFATE" RELATED [PDBeChem:] synonym: "Adenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "Adenylylsulfate" RELATED [KEGG COMPOUND:] synonym: "APS" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O10PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:485-84-7 "CAS Registry Number" xref: ChEMBL:670740 "ChEMBL COMPOUND" xref: PDBeChem:ADX "PDBeChem" xref: KEGG COMPOUND:C00224 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:16826 is_a: CHEBI:37875 relationship: is_conjugate_acid_of CHEBI:58243 [Term] id: CHEBI:848 name: 2'-phospho-5'-adenylyl sulfate def: "An adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'." [] synonym: "2'-phosphoadenylyl sulfate" RELATED [ChEBI:] synonym: "5'-O-[hydroxy(sulfooxy)phosphoryl]adenosine 2'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Phosphoadenylylsulfate" RELATED [KEGG COMPOUND:] synonym: "2'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N5O13P2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNZKKOMSOPYFR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03568 "KEGG COMPOUND" xref: Reaxys:15146055 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:28355 relationship: has_functional_parent CHEBI:17709 is_a: CHEBI:22251 [Term] id: CHEBI:17980 name: 3'-phospho-5'-adenylyl sulfate alt_id: CHEBI:1353 alt_id: CHEBI:11679 alt_id: CHEBI:11680 alt_id: CHEBI:19857 def: "An adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'." [] synonym: "3'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Phosphoadenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "3'-Phospho-5'-adenylyl sulfate" EXACT [KEGG COMPOUND:] synonym: "3'-Phosphoadenylyl sulfate" RELATED [KEGG COMPOUND:] synonym: "PAPS" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-phosphosulfate" RELATED [ChEBI:] synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [ChEBI:] synonym: "C10H15N5O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:482-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C00053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17709 relationship: is_conjugate_acid_of CHEBI:58339 is_a: CHEBI:22251 is_a: CHEBI:37875 relationship: has_functional_parent CHEBI:17985 [Term] id: CHEBI:48979 name: acetoxysulfonic acid def: "An acyl sulfate where the acyl group is specified as acetyl." [] synonym: "O-monoacetyl sulfate" RELATED [ChEBI:] synonym: "(acetyloxy)sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylschwefelsauere" RELATED [ChEBI:] synonym: "acetyl hydrogen sulfate" RELATED [ChEBI:] synonym: "acetylsulfuric acid" RELATED [ChEBI:] synonym: "acetyl sulfate" RELATED [ChEBI:] synonym: "C2H4O5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=HZWXJJCSDBQVLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1850058 "Gmelin Registry Number" xref: Beilstein:1812130 "Beilstein Registry Number" xref: Reaxys:1812130 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:29214 is_a: CHEBI:37875 [Term] id: CHEBI:48065 name: acetoxysulfonyl group synonym: "CH3-CO-O-S(0)2-" RELATED [IUPAC:] synonym: "(acetyloxy)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "acetoxysulfonyl" RELATED [IUPAC:] synonym: "C2H3O4S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48979 is_a: CHEBI:24433 [Term] id: CHEBI:38024 name: carboxyalkyl sulfate synonym: "carboxyalkyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 is_a: CHEBI:33576 [Term] id: CHEBI:48289 name: 2-O-sulfolactic acid def: "A carboxyalkyl sulfate that has formula C3H6O6S." [] synonym: "2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38024 relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:17943 name: (S)-2-O-sulfolactic acid alt_id: CHEBI:11027 alt_id: CHEBI:18729 alt_id: CHEBI:386 def: "A 2-O-sulfolactic acid that has formula C3H6O6S." [] synonym: "(2S)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-O-sulfolactate" RELATED [ChEBI:] synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02914 "KEGG COMPOUND" is_a: CHEBI:48289 relationship: is_enantiomer_of CHEBI:48290 relationship: is_conjugate_acid_of CHEBI:61287 [Term] id: CHEBI:48290 name: (R)-2-O-sulfolactic acid def: "The (R)-enantiomer of 2-O-sulfolactic acid." [] synonym: "(2R)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48289 relationship: is_enantiomer_of CHEBI:17943 relationship: is_conjugate_acid_of CHEBI:58737 [Term] id: CHEBI:61384 name: sulfolipid def: "A compound containing a sulfonic acid residue joined by a carbon-sulfur bond to a lipid." [] synonym: "sulfolipids" RELATED [ChEBI:] is_a: CHEBI:18059 is_a: CHEBI:25704 [Term] id: CHEBI:64702 name: nucleotide-sulfate def: "A nucleotide derivative containing one or more sulfate groups." [] synonym: "nucleotide-sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 is_a: CHEBI:36976 [Term] id: CHEBI:35175 name: sulfate salt synonym: "sulphates" RELATED [ChEBI:] synonym: "sulfates" RELATED [ChEBI:] synonym: "sulfate salts" RELATED [ChEBI:] synonym: "sulphate salts" RELATED [ChEBI:] is_a: CHEBI:26820 [Term] id: CHEBI:46716 name: sulfate mineral synonym: "sulfate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:35175 [Term] id: CHEBI:26819 name: sulfuric ester def: "An ester of an alcohol and sulfuric acid." [] synonym: "sulfuric acid ester" RELATED [ChEBI:] synonym: "sulfate ester" RELATED [ChEBI:] synonym: "sulfuric acid esters" RELATED [ChEBI:] synonym: "O4SR2" RELATED FORMULA [ChEBI:] synonym: "[*]OS(=O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35701 is_a: CHEBI:37826 [Term] id: CHEBI:38038 name: sulfuric amide is_a: CHEBI:37826 [Term] id: CHEBI:51871 name: sulfamides def: "Compounds where two amino groups are bound to an SO2 unit." [] is_a: CHEBI:38038 [Term] id: CHEBI:29368 name: sulfamide def: "The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms." [] synonym: "Sulfuric diamide" RELATED [NIST Chemistry WebBook:] synonym: "[S(NH2)2O2]" RELATED [IUPAC:] synonym: "sulfuric diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "diamidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfamide" EXACT [IUPAC:] synonym: "Sulfonyl diamide" RELATED [ChemIDplus:] synonym: "Imidosulfamic acid" RELATED [ChemIDplus:] synonym: "Sulfuryl diamide" RELATED [ChemIDplus:] synonym: "Sulfuryl amide" RELATED [ChemIDplus:] synonym: "H2NSO2NH2" RELATED [ChEBI:] synonym: "Sulfamamide" RELATED [ChemIDplus:] synonym: "H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "NS(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBFHJWHLNUMCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:380577 "ChEMBL COMPOUND" xref: Wikipedia:Sulfamide "Wikipedia" xref: ChemIDplus:7803-58-9 "CAS Registry Number" xref: Reaxys:4363247 "Reaxys Registry Number" xref: NIST Chemistry WebBook:7803-58-9 "CAS Registry Number" is_a: CHEBI:51871 [Term] id: CHEBI:40157 name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide is_a: CHEBI:46848 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:38338 [Term] id: CHEBI:39533 name: 7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:48035 [Term] id: CHEBI:45831 name: 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 [Term] id: CHEBI:47127 name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 [Term] id: CHEBI:45928 name: 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:22888 [Term] id: CHEBI:48264 name: S-aminosulfonimidoyl group is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:29368 [Term] id: CHEBI:39641 name: 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:48035 is_a: CHEBI:51871 [Term] id: CHEBI:40414 name: 7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:48035 is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:51871 [Term] id: CHEBI:63493 name: 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide def: "A polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane." [] synonym: "9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2S" RELATED FORMULA [ChEBI:] synonym: "O=S1(=O)N2CN3CCN(C2)CN1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N4O2S/c11-13(12)9-3-7-1-2-8(5-9)6-10(13)4-7/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJEZQLYNQHFQIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:614993 "ChEMBL COMPOUND" xref: Reaxys:14817 "Reaxys Registry Number" xref: Reaxys:1076828 "Reaxys Registry Number" xref: CiteXplore:22043012 "PubMed citation" is_a: CHEBI:33640 is_a: CHEBI:51871 [Term] id: CHEBI:39443 name: sulfuryl halide synonym: "sulfonyl halides" RELATED [ChEBI:] synonym: "sulfonyl halide" RELATED [ChEBI:] synonym: "sulfuryl halides" RELATED [ChEBI:] synonym: "sulfuryl halide" EXACT [ChEBI:] is_a: CHEBI:37826 [Term] id: CHEBI:39287 name: sulfuryl difluoride def: "A sulfuryl halide that has formula F2O2S." [] synonym: "sulfur difluoride dioxide" RELATED [ChemIDplus:] synonym: "sulphuryl difluoride" RELATED [ChemIDplus:] synonym: "sulfuric oxyfluoride" RELATED [NIST Chemistry WebBook:] synonym: "Sulfurylfluorid" RELATED [ChEBI:] synonym: "sulfur dioxide difluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulphuryl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "SF2O2" RELATED [IUPAC:] synonym: "SO2F2" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluoride" RELATED [ChemIDplus:] synonym: "difluorodioxosulfur" RELATED [IUPAC:] synonym: "sulfuryl difluoride" EXACT [NIST Chemistry WebBook:] synonym: "F2O2S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=OBTWBSRJZRCYQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2095 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2699-79-8 "CAS Registry Number" xref: ChemIDplus:2699-79-8 "CAS Registry Number" relationship: has_role CHEBI:39277 is_a: CHEBI:39443 [Term] id: CHEBI:29291 name: sulfuryl dichloride def: "A sulfuryl halide that has formula Cl2O2S." [] synonym: "[SCl2O2]" RELATED [IUPAC:] synonym: "sulphuryl dichloride" RELATED [ChemIDplus:] synonym: "sulfonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric dichloride" RELATED [ChemIDplus:] synonym: "dichloridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuryl dichloride" EXACT [ChemIDplus:] synonym: "sulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "SCl2O2" RELATED [IUPAC:] synonym: "sulfonyl chloride" RELATED [ChemIDplus:] synonym: "sulfur dichloride dioxide" RELATED [IUPAC:] synonym: "chlorosulfuric acid" RELATED [NIST Chemistry WebBook:] synonym: "sulfuric oxychloride" RELATED [NIST Chemistry WebBook:] synonym: "SO2Cl2" RELATED [NIST Chemistry WebBook:] synonym: "Sulfurylchlorid" RELATED [ChEBI:] synonym: "Cl2O2S" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBRCQOCSYXUOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7791-25-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7791-25-5 "CAS Registry Number" xref: Gmelin:2256 "Gmelin Registry Number" is_a: CHEBI:39443 [Term] id: CHEBI:39445 name: sulfuryl chloride fluoride def: "A sulfuryl halide that has formula ClFO2S." [] synonym: "sulfuryl chlorofluoride" RELATED [NIST Chemistry WebBook:] synonym: "chlorosulphonyl fluoride" RELATED [ChemIDplus:] synonym: "[SClFO2]" RELATED [IUPAC:] synonym: "chloridofluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "SO2FCl" RELATED [NIST Chemistry WebBook:] synonym: "SO2ClF" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluorochloride" RELATED [NIST Chemistry WebBook:] synonym: "chlorofluorodioxosulfur" RELATED [IUPAC:] synonym: "sulfonyl chloride fluoride" RELATED [ChemIDplus:] synonym: "sulfuryl fluoride chloride" RELATED [NIST Chemistry WebBook:] synonym: "SClFO2" RELATED [IUPAC:] synonym: "fluorosulfonyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl chloride fluoride" EXACT [NIST Chemistry WebBook:] synonym: "chlorosulfonyl fluoride" RELATED [ChemIDplus:] synonym: "chloro fluoro sulfone" RELATED [ChemIDplus:] synonym: "chlorosulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl chloride fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorosulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "ClFO2S" RELATED FORMULA [ChEBI:] synonym: "FS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClFO2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPAAHZTOUOJJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13637-84-8 "CAS Registry Number" xref: ChemIDplus:13637-84-8 "CAS Registry Number" xref: Gmelin:1993 "Gmelin Registry Number" is_a: CHEBI:39443 [Term] id: CHEBI:37827 name: thiosulfuric acid derivative synonym: "thiosulfuric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 [Term] id: CHEBI:26977 name: thiosulfate is_a: CHEBI:37827 [Term] id: CHEBI:37996 name: organic thiosulfate is_a: CHEBI:26977 [Term] id: CHEBI:29289 name: S-alkyl thiosulfate alt_id: CHEBI:13795 alt_id: CHEBI:8948 def: "An organic thiosulfate compound having an S-alkyl substituent." [] synonym: "S-alkyl thiosulfates" RELATED [ChEBI:] synonym: "S-Alkyl thiosulfate" EXACT [KEGG COMPOUND:] synonym: "HO3S2R" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02885 "KEGG COMPOUND" is_a: CHEBI:37996 relationship: is_conjugate_acid_of CHEBI:58619 [Term] id: CHEBI:37784 name: sulfinic acid derivative synonym: "sulfinic acid derivative" EXACT [ChEBI:] synonym: "derivatives of sulfinic acid" RELATED [ChEBI:] synonym: "sulfinic acid derivatives" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:29213 is_a: CHEBI:33424 [Term] id: CHEBI:37783 name: organosulfinic acid def: "Organic derivatives of sulfinic acid in which the sulfino group is linked directly to carbon." [] synonym: "sulfinic acids" RELATED [ChEBI:] synonym: "organosulfinic acids" RELATED [ChEBI:] synonym: "organosulfinic acid" EXACT [ChEBI:] synonym: "HO2SR" RELATED FORMULA [ChEBI:] synonym: "OS([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:37784 [Term] id: CHEBI:44576 name: 2'-hydroxybiphenyl-2-sulfinic acid alt_id: CHEBI:965 alt_id: CHEBI:44572 def: "An organosulfinic acid that has formula C12H10O3S." [] synonym: "2-(2-Hydroxyphenyl)benzenesulfinate" RELATED [KEGG COMPOUND:] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Hydroxybiphenyl-2-sulfinate" RELATED [KEGG COMPOUND:] synonym: "C12H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c1ccccc1S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06742 "KEGG COMPOUND" xref: Beilstein:4427340 "Beilstein Registry Number" xref: KEGG COMPOUND:77136-31-3 "CAS Registry Number" is_a: CHEBI:24681 relationship: is_conjugate_acid_of CHEBI:18218 is_a: CHEBI:37783 [Term] id: CHEBI:32404 name: benzenesulfinic acid def: "An organosulfinic acid that has formula C6H6O2S." [] synonym: "benzenesulphinic acid" RELATED [ChemIDplus:] synonym: "benzenesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O2S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:618-41-7 "CAS Registry Number" xref: ChemIDplus:618-41-7 "CAS Registry Number" xref: Beilstein:636331 "Beilstein Registry Number" xref: Gmelin:27300 "Gmelin Registry Number" is_a: CHEBI:37783 relationship: is_conjugate_acid_of CHEBI:38100 [Term] id: CHEBI:37828 name: benzenesulfinamidine def: "A sulfinamidine that has formula C6H8N2S." [] synonym: "benzenesulfinimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2S" RELATED FORMULA [ChEBI:] synonym: "NS(=N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ANLJRIKAGKTCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6382590 "Beilstein Registry Number" is_a: CHEBI:35360 relationship: has_functional_parent CHEBI:32404 [Term] id: CHEBI:37794 name: aminosulfinic acid def: "Organosulfinic acids containing one or more amino groups." [] synonym: "aminosulfinic acids" RELATED [ChEBI:] synonym: "aminosulfinic acid" EXACT [ChEBI:] is_a: CHEBI:37783 [Term] id: CHEBI:16668 name: hypotaurine alt_id: CHEBI:14429 alt_id: CHEBI:5839 alt_id: CHEBI:24760 def: "An aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position." [] synonym: "2-aminoethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypotaurine" EXACT [KEGG COMPOUND:] synonym: "2-Aminoethanesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "C2H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805467 "ChEMBL COMPOUND" xref: KEGG COMPOUND:300-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C00519 "KEGG COMPOUND" xref: ChemIDplus:300-84-5 "CAS Registry Number" is_a: CHEBI:37794 relationship: is_tautomer_of CHEBI:57853 [Term] id: CHEBI:1665 name: 3-sulfinylpyruvic acid def: "A pyruvic acid compound having a 3-sulfinyl substituent." [] synonym: "3-Sulfinylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-Sulfinopyruvate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-3-sulfinopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYLQEMXCAAMOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05527 "KEGG COMPOUND" is_a: CHEBI:33576 is_a: CHEBI:37783 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:50096 name: sulfinyl halide synonym: "sulfinyl halides" RELATED [ChEBI:] synonym: "sulfinyl halide" EXACT [ChEBI:] is_a: CHEBI:37784 relationship: has_part CHEBI:29822 [Term] id: CHEBI:29290 name: thionyl dichloride def: "A sulfinyl halide that has formula Cl2OS." [] synonym: "Sulfur chloride oxide" RELATED [ChemIDplus:] synonym: "Sulfur oxychloride" RELATED [ChemIDplus:] synonym: "Sulfurous oxychloride" RELATED [ChemIDplus:] synonym: "thionyl dichloride" EXACT [IUPAC:] synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dichloride oxide" RELATED [IUPAC:] synonym: "[SCl2O]" RELATED [IUPAC:] synonym: "Sulfinyl dichloride" RELATED [NIST Chemistry WebBook:] synonym: "Sulfinyl chloride" RELATED [ChemIDplus:] synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "SOCl2" RELATED [IUPAC:] synonym: "Cl2OS" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2OS/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYSNRJHAOHDILO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7719-09-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7719-09-7 "CAS Registry Number" xref: Beilstein:1209273 "Beilstein Registry Number" is_a: CHEBI:50096 [Term] id: CHEBI:39087 name: sulfurous acid derivative is_a: CHEBI:33424 [Term] id: CHEBI:39088 name: sulfite ester synonym: "sulfite esters" RELATED [ChEBI:] synonym: "sulfite ester" EXACT [ChEBI:] is_a: CHEBI:39087 is_a: CHEBI:35701 is_a: CHEBI:26823 [Term] id: CHEBI:39089 name: cyclic sulfite ester synonym: "cyclic sulfite esters" RELATED [ChEBI:] synonym: "cyclic sulfite ester" EXACT [ChEBI:] is_a: CHEBI:39088 [Term] id: CHEBI:4791 name: endosulfan def: "A cyclic sulfite ester that has formula C9H6Cl6O3S." [] synonym: "alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite" RELATED [ChemIDplus:] synonym: "Endosulfan" EXACT [KEGG COMPOUND:] synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" RELATED [IUPAC:] synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" RELATED [ChemIDplus:] synonym: "6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite" RELATED [ChemIDplus:] synonym: "C9H6Cl6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RDYMFSUJUZBWLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-29-7 "CAS Registry Number" xref: KEGG COMPOUND:115-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C11090 "KEGG COMPOUND" xref: Beilstein:1262315 "Beilstein Registry Number" xref: ChEMBL:428202 "ChEMBL COMPOUND" relationship: has_role CHEBI:38999 is_a: CHEBI:23457 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:39089 [Term] id: CHEBI:48858 name: dimethyl sulfite def: "A sulfite ester that has formula C2H6O3S." [] synonym: "(CH3O)2SO" RELATED [NIST Chemistry WebBook:] synonym: "dimethoxy sulfoxide" RELATED [ChemIDplus:] synonym: "sulfurous acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "methyl sulfite" RELATED [ChemIDplus:] synonym: "dimethyl sulphite" RELATED [ChemIDplus:] synonym: "sulphurous acid dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylsulfit" RELATED [ChEBI:] synonym: "dimethyl ester of sulfurous acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O3S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:616-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:616-42-2 "CAS Registry Number" xref: ChemIDplus:1700256 "Beilstein Registry Number" xref: Gmelin:239843 "Gmelin Registry Number" is_a: CHEBI:39088 [Term] id: CHEBI:39300 name: propargite def: "A sulfite ester that has formula C19H26O4S." [] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite" RELATED [ChemIDplus:] synonym: "Propargite" EXACT [ChemIDplus:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" RELATED [ChemIDplus:] synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "BPPS" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "C19H26O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYHMJXZULPZUED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2312-35-8 "CAS Registry Number" xref: ChEMBL:939968 "ChEMBL COMPOUND" xref: Beilstein:6934289 "Beilstein Registry Number" relationship: has_role CHEBI:39301 is_a: CHEBI:39088 [Term] id: CHEBI:52474 name: sulfonate ester def: "A compound of the general formula HSO2OR where R is an organyl group." [] synonym: "sulfonate esters" RELATED [ChEBI:] synonym: "HO3SR" RELATED FORMULA [ChEBI:] synonym: "[H]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33424 relationship: has_functional_parent CHEBI:29214 [Term] id: CHEBI:52475 name: methyl sulfonate is_a: CHEBI:52474 [Term] id: CHEBI:36359 name: phosphorus oxoacid derivative synonym: "phosphorus oxoacid derivative" EXACT [ChEBI:] is_a: CHEBI:33241 relationship: has_functional_parent CHEBI:33457 is_a: CHEBI:36360 [Term] id: CHEBI:26079 name: phosphoric acid derivative is_a: CHEBI:36359 relationship: has_functional_parent CHEBI:26078 [Term] id: CHEBI:24838 name: inorganic phosphate is_a: CHEBI:26020 is_a: CHEBI:26079 [Term] id: CHEBI:24640 name: uranyl hydrogenphosphate def: "An inorganic phosphate that has formula HO6PU." [] synonym: "UO2HPO4" RELATED [IUPAC:] synonym: "dioxido[phosphato(2-)-kappa(2)O,O']uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen uranyl phosphate" RELATED [UM-BBD:] synonym: "dioxidouranium(2+) hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(2+) hydrogenphosphate" RELATED [IUPAC:] synonym: "HO6PU" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)O[U](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKRQKXFTLBQFGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18433-48-2 "CAS Registry Number" xref: Gmelin:154370 "Gmelin Registry Number" xref: Gmelin:195994 "Gmelin Registry Number" xref: UM-BBD:c0730 "UM-BBD compID" is_a: CHEBI:24838 relationship: has_role CHEBI:35703 is_a: CHEBI:37587 [Term] id: CHEBI:15907 name: phosphoramidic acid alt_id: CHEBI:26077 alt_id: CHEBI:8161 def: "A phosphoric acid derivative that has formula H4NO3P." [] synonym: "H2NH2PO3" RELATED [ChEBI:] synonym: "phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[P(NH2)O(OH)2]" RELATED [IUPAC:] synonym: "amidodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "Amidophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Phosphoramidic acid" EXACT [KEGG COMPOUND:] synonym: "H4NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMHPRAIXMAOOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:299823 "ChEMBL COMPOUND" xref: ChemIDplus:2817-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C02306 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29920 is_a: CHEBI:26079 [Term] id: CHEBI:25703 name: organic phosphate synonym: "organophosphate ester" RELATED [ChEBI:] synonym: "organophosphate esters" RELATED [ChEBI:] synonym: "organic phosphates" RELATED [ChEBI:] synonym: "organic phosphate" EXACT [ChEBI:] synonym: "organic phosphate esters" RELATED [ChEBI:] synonym: "organic phosphate ester" RELATED [ChEBI:] is_a: CHEBI:26020 is_a: CHEBI:26079 is_a: CHEBI:25710 [Term] id: CHEBI:16826 name: acyl monophosphate alt_id: CHEBI:13725 alt_id: CHEBI:13246 alt_id: CHEBI:2454 alt_id: CHEBI:22222 def: "An organic phosphate ester or anhydride formed by condensation of phosphoric acid with a carboxylic acid." [] synonym: "acyl phosphates" RELATED [ChEBI:] synonym: "acyl monophosphate esters" RELATED [ChEBI:] synonym: "acyl monophosphates" RELATED [ChEBI:] synonym: "acyl monophosphate ester" RELATED [ChEBI:] synonym: "Acyl phosphate" RELATED [KEGG COMPOUND:] synonym: "CH2O5PR" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02133 "KEGG COMPOUND" is_a: CHEBI:37787 relationship: is_conjugate_acid_of CHEBI:60199 is_a: CHEBI:25703 [Term] id: CHEBI:17402 name: 2-methylpropanoyl phosphate alt_id: CHEBI:19711 alt_id: CHEBI:11628 alt_id: CHEBI:1213 def: "An acyl monophosphate that has formula C4H9O5P." [] synonym: "2-methylpropanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutyryl phosphate" RELATED [ChEBI:] synonym: "2-Methylpropionyl phosphate" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropanoyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NFNSOHPYYIZPLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03754 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58131 is_a: CHEBI:16826 [Term] id: CHEBI:17260 name: butanoyl dihydrogen phosphate alt_id: CHEBI:13927 alt_id: CHEBI:3236 alt_id: CHEBI:22952 alt_id: CHEBI:13925 def: "An acyl monophosphate where the acyl groups is butanoyl." [] synonym: "butanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoylphosphate" RELATED [KEGG COMPOUND:] synonym: "Butanoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JSHMCUNOMIZJDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02527 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58079 is_a: CHEBI:16826 [Term] id: CHEBI:17672 name: carbamoyl phosphate alt_id: CHEBI:3389 alt_id: CHEBI:23005 alt_id: CHEBI:13942 alt_id: CHEBI:41567 def: "An acyl monophosphate that has formula CH4NO5P." [] synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "aminocarbonyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "monocarbamoyl phosphate" RELATED [CBN:] synonym: "carbamic phosphoric monoanhydride" RELATED [CBN:] synonym: "Carbamyl phosphate" RELATED [ChemIDplus:] synonym: "Carbamoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" RELATED [PDBeChem:] synonym: "CH4NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQKYPRQEYGKAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:590-55-6 "CAS Registry Number" xref: ChEMBL:402339 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00169 "KEGG COMPOUND" xref: PDBeChem:CP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58228 is_a: CHEBI:64708 is_a: CHEBI:16826 [Term] id: CHEBI:15350 name: acetyl dihydrogen phosphate alt_id: CHEBI:2407 alt_id: CHEBI:46262 def: "An acyl monophosphate that has formula C2H5O5P." [] synonym: "(acetyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "acetic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "monoacetyl phosphate" RELATED [IUPAC:] synonym: "acetic acid, monoanhydride with phosphoric acid" RELATED [ChemIDplus:] synonym: "Acetyl phosphate" RELATED [KEGG COMPOUND:] synonym: "ACETYLPHOSPHATE" RELATED [PDBeChem:] synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1764251 "Beilstein Registry Number" xref: ChemIDplus:590-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C00227 "KEGG COMPOUND" xref: PDBeChem:UVW "PDBeChem" is_a: CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:13711 [Term] id: CHEBI:16729 name: formyl dihydrogen phosphate alt_id: CHEBI:5148 def: "An acyl monophosphate that has formula CH3O5P." [] synonym: "formyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "formic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "(formyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Formyl phosphate" RELATED [KEGG COMPOUND:] synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02405 "KEGG COMPOUND" is_a: CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:14280 is_a: CHEBI:64708 [Term] id: CHEBI:16001 name: 3-phospho-D-glyceroyl dihydrogen phosphate alt_id: CHEBI:11881 alt_id: CHEBI:1658 alt_id: CHEBI:20189 def: "The (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate." [] synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" RELATED [KEGG COMPOUND:] synonym: "1,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-Phospho-D-glyceroyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLQCAXBUHEAZ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:38168-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C00236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:16826 is_a: CHEBI:28907 relationship: is_conjugate_acid_of CHEBI:57604 [Term] id: CHEBI:3038 name: benzoyl phosphate is_a: CHEBI:16826 [Term] id: CHEBI:8478 name: propanoyl phosphate def: "The phosphate ester of propanoic acid." [] synonym: "Propionyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Propanoyl phosphate" EXACT [KEGG COMPOUND:] synonym: "propanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O5P" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FMNMEQSRDWIBFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02876 "KEGG COMPOUND" xref: Beilstein:1772821 "Beilstein Registry Number" is_a: CHEBI:16826 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:58933 [Term] id: CHEBI:22324 name: alkyl phosphate synonym: "alkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:16648 name: dialkyl phosphate alt_id: CHEBI:4486 alt_id: CHEBI:23664 alt_id: CHEBI:14137 synonym: "dialkyl phosphates" RELATED [ChEBI:] synonym: "dialkyl phosphate" EXACT [UniProt:] is_a: CHEBI:22324 [Term] id: CHEBI:17941 name: diisopropyl fluorophosphate alt_id: CHEBI:4598 alt_id: CHEBI:14166 def: "A dialkyl phosphate that has formula C6H14FO3P." [] synonym: "bis(propan-2-yl) fluorophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisopropoxyphosphoryl fluoride" RELATED [ChemIDplus:] synonym: "Diisopropylphosphorofluoridate" RELATED [ChemIDplus:] synonym: "Isopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "Isofluorphate" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphofluoridate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphate" RELATED [ChemIDplus:] synonym: "Isoflurophosphate" RELATED [ChemIDplus:] synonym: "Diisopropyl fluorophosphonate" RELATED [ChemIDplus:] synonym: "Fluorodiisopropyl phosphate" RELATED [ChemIDplus:] synonym: "Neoglaucit" RELATED [ChemIDplus:] synonym: "Isopropyl fluophosphate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphoric acid ester" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "O,O'-Diisopropyl phosphoryl fluoride" RELATED [ChemIDplus:] synonym: "Diisopropyl fluorophosphate" EXACT [KEGG COMPOUND:] synonym: "Isoflurophate" RELATED [KEGG COMPOUND:] synonym: "C6H14FO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(F)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Isoflurophate "Wikipedia" xref: ChEMBL:219717 "ChEMBL COMPOUND" xref: KEGG COMPOUND:55-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C00202 "KEGG COMPOUND" is_a: CHEBI:16648 [Term] id: CHEBI:38658 name: dicrotophos def: "A dialkyl phosphate that has formula C8H16NO5P." [] synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" RELATED [ChemIDplus:] synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" RELATED [ChemIDplus:] synonym: "Bidrin" RELATED [ChemIDplus:] synonym: "C8H16NO5P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEENJGZXVHKXNB-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:141-66-2 "CAS Registry Number" xref: Beilstein:1880084 "Beilstein Registry Number" xref: NIST Chemistry WebBook:141-66-2 "CAS Registry Number" xref: ChEMBL:1317038 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38659 name: dimethylvinphos def: "A dialkyl phosphate that has formula C10H10Cl3O4P." [] synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C10H10Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSGNQELHULIMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2274-67-1 "CAS Registry Number" xref: Beilstein:1998645 "Beilstein Registry Number" xref: ChemIDplus:2274-67-1 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 is_a: CHEBI:25708 is_a: CHEBI:16648 [Term] id: CHEBI:38725 name: mevinphos def: "A dialkyl phosphate that has formula C7H13O6P." [] synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" RELATED [ChemIDplus:] synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "Phosdrin" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" RELATED [ChemIDplus:] synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "C7H13O6P" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)C=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GEPDYQSQVLXLEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7786-34-7 "CAS Registry Number" xref: Beilstein:1793349 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7786-34-7 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_functional_parent CHEBI:38726 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 [Term] id: CHEBI:38728 name: monocrotophos def: "A dialkyl phosphate that has formula C7H14NO5P." [] synonym: "Azodrin" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" RELATED [ChemIDplus:] synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" RELATED [ChemIDplus:] synonym: "dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate" RELATED [ChemIDplus:] synonym: "C7H14NO5P" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=KRTSDMXIXPKRQR-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2331934 "Beilstein Registry Number" xref: ChemIDplus:6923-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:6923-22-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:38623 [Term] id: CHEBI:38729 name: naled def: "A dialkyl phosphate that has formula C4H7Br2Cl2O4P." [] synonym: "O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Bromex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ortho-Dibrom" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "Dibrom" RELATED BRAND_NAME [ChemIDplus:] synonym: "O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" RELATED [ChemIDplus:] synonym: "dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate" RELATED [Patent:] synonym: "1,2-dibromo-2,2-dichloroethyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C4H7Br2Cl2O4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUYMVQAILCEWRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:300-76-5 "CAS Registry Number" xref: ChEMBL:1327638 "ChEMBL COMPOUND" xref: Patent:US2971882 "Patent" xref: Beilstein:2049930 "Beilstein Registry Number" xref: Patent:GB855157 "Patent" xref: NIST Chemistry WebBook:300-76-5 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:37141 [Term] id: CHEBI:59532 name: F420-0 def: "The fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." [] synonym: "coenzyme F420-0" RELATED [ChEBI:] synonym: "5-O-{[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNHKLTYSDLGJSR-GQPBWUKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:59531 is_a: CHEBI:16648 relationship: has_functional_parent CHEBI:45013 is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: is_conjugate_acid_of CHEBI:59907 [Term] id: CHEBI:60424 name: dicetyl hydrogen phosphate def: "The dihexadecyl ester of phosphoric acid." [] synonym: "dipalmityl hydrogen phosphate" RELATED [ChEBI:] synonym: "Dicetylphosphate" RELATED [ChemIDplus:] synonym: "Dihexadecyl phosphate" RELATED [ChemIDplus:] synonym: "Bis(hexadecyl) phosphate" RELATED [ChemIDplus:] synonym: "Di-n-hexadecyl phosphate" RELATED [ChemIDplus:] synonym: "Dicetyl phosphate" RELATED [ChemIDplus:] synonym: "Dicetylphosphoric acid" RELATED [ChemIDplus:] synonym: "Phosphoric acid dihexadecyl ester" RELATED [ChemIDplus:] synonym: "dipalmityl phosphate" RELATED [ChEBI:] synonym: "dihexadecyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihexadecyl hydrogen phosphate" RELATED [ChemIDplus:] synonym: "1-Hexadecanol hydrogen phosphate" RELATED [ChemIDplus:] synonym: "DCP" RELATED [ChEBI:] synonym: "C32H67O4P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=RNPXCFINMKSQPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1717117 "Beilstein Registry Number" xref: Gmelin:2745107 "Gmelin Registry Number" xref: ChemIDplus:2197-63-9 "CAS Registry Number" xref: CiteXplore:1602135 "PubMed citation" is_a: CHEBI:16648 [Term] id: CHEBI:37558 name: aryl dialkyl phosphate alt_id: CHEBI:13249 alt_id: CHEBI:22642 alt_id: CHEBI:2859 synonym: "aryl dialkyl phosphates" RELATED [ChEBI:] synonym: "aryl dialkyl phosphate" EXACT [UniProt:] is_a: CHEBI:16648 is_a: CHEBI:36943 [Term] id: CHEBI:27827 name: paraoxon alt_id: CHEBI:7924 alt_id: CHEBI:25855 def: "An aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl." [] synonym: "diethyl p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid diethyl 4-nitrophenyl ester" RELATED [ChemIDplus:] synonym: "phosphacol" RELATED [ChemIDplus:] synonym: "diethyl 4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diethyl paraoxon" RELATED [UM-BBD:] synonym: "ethyl paraoxon" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "Paraoxon" EXACT [KEGG COMPOUND:] synonym: "C10H14NO6P" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYMSBXTXOHUIGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:311-45-5 "CAS Registry Number" xref: ChEMBL:130435 "ChEMBL COMPOUND" xref: Beilstein:1915526 "Beilstein Registry Number" xref: Gmelin:51821 "Gmelin Registry Number" xref: KEGG COMPOUND:C06606 "KEGG COMPOUND" xref: KEGG COMPOUND:311-45-5 "CAS Registry Number" xref: ChEBI:c0088 "UM-BBD compID" is_a: CHEBI:37558 is_a: CHEBI:25708 [Term] id: CHEBI:4524 name: diethyl phenyl phosphate is_a: CHEBI:37558 [Term] id: CHEBI:27708 name: diethyl hydrogen phosphate alt_id: CHEBI:4529 alt_id: CHEBI:49570 alt_id: CHEBI:23712 is_a: CHEBI:16648 [Term] id: CHEBI:16785 name: diisopropyl hydrogen phosphate alt_id: CHEBI:23797 alt_id: CHEBI:4599 alt_id: CHEBI:14167 def: "A dialkyl phosphate that has formula C6H15O4P." [] synonym: "Diisopropylphosphate" RELATED [ChemIDplus:] synonym: "diisopropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid, bis(1-methylethyl) ester" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H15O4P" RELATED FORMULA [ChEBI:] synonym: "C6H15O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(O)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPMZMCZAGFKOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1611-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C03113 "KEGG COMPOUND" is_a: CHEBI:16648 relationship: is_conjugate_acid_of CHEBI:57896 [Term] id: CHEBI:34690 name: dichlorvos def: "An alkenyl phosphate that has formula C4H7Cl2O4P." [] synonym: "Phosphoric acid, 2,2-dichloroethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Dichlorvos" EXACT [KEGG COMPOUND:] synonym: "2,2-dichloroethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Dichloroethenyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "DDVP" RELATED [ChemIDplus:] synonym: "Dimethyl 2,2-dichlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Dimethyl-2,2-dichlorovinyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "C4H7Cl2O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)OC=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1709141 "Beilstein Registry Number" xref: ChEMBL:378091 "ChEMBL COMPOUND" xref: KEGG COMPOUND:62-73-7 "CAS Registry Number" xref: ChemIDplus:62-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C14430 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-73-7 "CAS Registry Number" xref: Wikipedia:Dichlorvos "Wikipedia" is_a: CHEBI:37494 is_a: CHEBI:16648 relationship: has_role CHEBI:38462 is_a: CHEBI:25708 relationship: has_role CHEBI:35443 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 is_a: CHEBI:38657 [Term] id: CHEBI:35005 name: tetrachlorvinphos def: "An alkenyl phosphate that has formula C10H9Cl4O4P." [] synonym: "(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Stirofos" RELATED [ChemIDplus:] synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "Stirophos" RELATED [ChemIDplus:] synonym: "Tetrachlorvinphos" EXACT [KEGG COMPOUND:] synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Gardona" RELATED [ChemIDplus:] synonym: "C10H9Cl4O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=UBCKGWBNUIFUST-YHYXMXQVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14513 "KEGG COMPOUND" xref: KEGG COMPOUND:22248-79-9 "CAS Registry Number" xref: Beilstein:1890909 "Beilstein Registry Number" xref: ChemIDplus:22248-79-9 "CAS Registry Number" xref: ChEMBL:976243 "ChEMBL COMPOUND" is_a: CHEBI:37494 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:37733 is_a: CHEBI:25705 relationship: has_role CHEBI:22153 relationship: has_functional_parent CHEBI:38961 [Term] id: CHEBI:25381 name: monoalkyl phosphate synonym: "monoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:22324 [Term] id: CHEBI:25256 name: methyl phosphate is_a: CHEBI:25381 [Term] id: CHEBI:28162 name: 3-(indol-3-yl)propyl phosphate alt_id: CHEBI:18975 alt_id: CHEBI:43440 alt_id: CHEBI:579 def: "An monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent." [] synonym: "Indolepropanol phosphate" RELATED [ChemIDplus:] synonym: "3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "INDOLE-3-PROPANOL PHOSPHATE" RELATED [PDBeChem:] synonym: "Indole propanol phosphate" RELATED [KEGG COMPOUND:] synonym: "1-(Indol-3-yl)propanol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H14NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=NKEZSFZOUIIZFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:40716-80-1 "CAS Registry Number" xref: Beilstein:1475591 "Beilstein Registry Number" xref: ChEMBL:219007 "ChEMBL COMPOUND" xref: PDBeChem:IPL "PDBeChem" xref: KEGG COMPOUND:C04229 "KEGG COMPOUND" is_a: CHEBI:25381 is_a: CHEBI:24828 [Term] id: CHEBI:18032 name: 4-amino-2-methyl-5-phosphomethylpyrimidine alt_id: CHEBI:11954 alt_id: CHEBI:1779 alt_id: CHEBI:11958 alt_id: CHEBI:20309 def: "An aminopyrimidine having the amino group at the 4-position together with methyl and phosphomethyl groups at the 2- and 5-positions respectively." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2-methyl-5-phosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "4-Amino-5-phosphomethyl-2-methylpyrimidine" RELATED [KEGG COMPOUND:] synonym: "4-amino-5-phosphomethyl-2-methylpyrimidine" RELATED [ChEBI:] synonym: "C6H10N3O4P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PKYFHKIYHBRTPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04556 "KEGG COMPOUND" is_a: CHEBI:25381 is_a: CHEBI:38338 relationship: is_conjugate_acid_of CHEBI:58354 [Term] id: CHEBI:46539 name: [(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:46777 [Term] id: CHEBI:17857 name: 4-methyl-5-(2-phosphonooxyethyl)thiazole alt_id: CHEBI:12023 alt_id: CHEBI:12024 alt_id: CHEBI:46182 alt_id: CHEBI:20439 alt_id: CHEBI:30638 alt_id: CHEBI:1892 def: "A monoalkyl phosphate that has formula C6H10NO4PS." [] synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE" RELATED [PDBeChem:] synonym: "4-methyl-5-(2-phosphonooxyethyl)-thiazole" RELATED [ChEBI:] synonym: "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" RELATED [PDBeChem:] synonym: "4-Methyl-5-(2-phosphoethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "C6H10NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncsc1CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:195538 "Beilstein Registry Number" xref: PDBeChem:TZP "PDBeChem" xref: PDBeChem:THQ "PDBeChem" xref: KEGG COMPOUND:C04327 "KEGG COMPOUND" is_a: CHEBI:25381 relationship: is_conjugate_acid_of CHEBI:58296 is_a: CHEBI:38418 [Term] id: CHEBI:52564 name: 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole def: "A 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents." [] synonym: "4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO6PS" RELATED FORMULA [ChEBI:] synonym: "CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=PQMCQNOVNFNPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38418 is_a: CHEBI:25381 relationship: has_functional_parent CHEBI:17857 relationship: is_conjugate_acid_of CHEBI:58895 [Term] id: CHEBI:44503 name: [(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:46777 [Term] id: CHEBI:43364 name: [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:38670 is_a: CHEBI:25381 is_a: CHEBI:46776 [Term] id: CHEBI:43639 name: [5-hydroxy-6-methyl-4-(\{[(4R)-3-oxoisoxazolidin-4-yl]amino\}methyl)pyridin-3-yl]methyl dihydrogen phosphate alt_id: CHEBI:43635 alt_id: CHEBI:41925 is_a: CHEBI:25381 is_a: CHEBI:38329 is_a: CHEBI:38198 [Term] id: CHEBI:47689 name: (2R,3R,4S,5R,6R)-3,4-dihydroxy-5-\{[(1E)-\{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl\}methylidene]amino\}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25381 is_a: CHEBI:37037 relationship: has_functional_parent CHEBI:18405 [Term] id: CHEBI:42684 name: [(1R,2S,4R)-4-\{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino\}-2-hydroxycyclopentyl]methyl dihydrogen phosphate is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:25381 [Term] id: CHEBI:44219 name: (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:38338 [Term] id: CHEBI:42591 name: 2-(3-\{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl\}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:38418 is_a: CHEBI:25381 [Term] id: CHEBI:47505 name: 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate is_a: CHEBI:38337 is_a: CHEBI:25381 is_a: CHEBI:36683 [Term] id: CHEBI:45942 name: [(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(thymin-1-yl)cyclopentyl]methyl dihydrogen phosphate alt_id: CHEBI:45940 alt_id: CHEBI:40236 is_a: CHEBI:25381 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:43121 name: [(1R,4S,6S)-6-hydroxy-4-(thymin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:25381 [Term] id: CHEBI:52669 name: 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid def: "A heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position." [] synonym: "2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO9P" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OABFYXXSGQYCAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35871 relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:25381 relationship: is_conjugate_acid_of CHEBI:58898 [Term] id: CHEBI:44052 name: isopropyl dihydrogen phosphate alt_id: CHEBI:43583 alt_id: CHEBI:44047 def: "Monophosphorylated isopropyl alcohol." [] synonym: "propan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylethyl dihydrogen phosphate" RELATED [PDBeChem:] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPQHRDVPBTVEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185003 "Gmelin Registry Number" xref: ChEMBL:340973 "ChEMBL COMPOUND" xref: Beilstein:1702875 "Beilstein Registry Number" xref: PDBeChem:ISP "PDBeChem" is_a: CHEBI:25381 relationship: has_role CHEBI:59544 [Term] id: CHEBI:42383 name: ethyl dihydrogen phosphate def: "A monoalkyl phosphate epitope having ethyl as the alkyl group." [] synonym: "O-Ethyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "Monoethyl phosphate" RELATED [ChemIDplus:] synonym: "Monoethyl acid phosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid monoethyl ester" RELATED [ChemIDplus:] synonym: "ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MEP" RELATED [ChEBI:] synonym: "C2H7O4P" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1702252 "Beilstein Registry Number" xref: DrugBank:DB03822 "DrugBank" xref: ChemIDplus:1623-14-9 "CAS Registry Number" xref: PDBeChem:EFS "PDBeChem" xref: CiteXplore:7584140 "PubMed citation" xref: Gmelin:141977 "Gmelin Registry Number" is_a: CHEBI:25381 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_acid_of CHEBI:59759 [Term] id: CHEBI:340824 name: methyl dihydrogen phosphate def: "A monoalkyl phosphate epitope having methyl as the alkyl group." [] synonym: "O-Methyl phosphate" RELATED [ChemIDplus:] synonym: "methyl phosphate" RELATED [ChEBI:] synonym: "Monomethyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid monomethyl ester" RELATED [ChEMBL:] synonym: "MMP" RELATED [ChEBI:] synonym: "Dihydrogen methyl phosphate" RELATED [ChemIDplus:] synonym: "monomethyl phosphate" RELATED [ChEBI:] synonym: "CH5O4P" RELATED FORMULA [ChEBI:] synonym: "COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAULPUQFIIOTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1701224 "Beilstein Registry Number" xref: Gmelin:184725 "Gmelin Registry Number" xref: ChemIDplus:812-00-0 "CAS Registry Number" xref: CiteXplore:7584140 "PubMed citation" is_a: CHEBI:25381 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_acid_of CHEBI:59761 is_a: CHEBI:64708 [Term] id: CHEBI:62912 name: 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate def: "1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively." [] synonym: "4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO6PS" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(sc1CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWECMAHAKFWYNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:3NM "PDBeChem" xref: CiteXplore:16734458 "PubMed citation" xref: Reaxys:10353696 "Reaxys Registry Number" is_a: CHEBI:38418 is_a: CHEBI:25381 relationship: is_conjugate_acid_of CHEBI:62890 [Term] id: CHEBI:37562 name: trialkyl phosphate synonym: "trialkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:22324 [Term] id: CHEBI:35019 name: tributyl phosphate def: "A trialkyl phosphate that has formula C12H27O4P." [] synonym: "Tri-n-butyl phosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, tributyl ester" RELATED [ChemIDplus:] synonym: "Butyl phosphate" RELATED [ChemIDplus:] synonym: "Tributyle (phosphate de)" RELATED [ChemIDplus:] synonym: "Phosphoric acid tri-n-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Tributylphosphat" RELATED [ChemIDplus:] synonym: "Tributylphosphate" RELATED [ChemIDplus:] synonym: "Tributyl phosphate" EXACT [KEGG COMPOUND:] synonym: "TBP" RELATED [KEGG COMPOUND:] synonym: "C12H27O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOP(=O)(OCCCC)OCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STCOOQWBFONSKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1710584 "Beilstein Registry Number" xref: ChEMBL:894980 "ChEMBL COMPOUND" xref: KEGG COMPOUND:126-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C14439 "KEGG COMPOUND" xref: ChemIDplus:126-73-8 "CAS Registry Number" is_a: CHEBI:37562 [Term] id: CHEBI:35037 name: tris(2-chloroethyl) phosphate def: "A trialkyl phosphate that has formula C6H12Cl3O4P." [] synonym: "Tris(2-chloroethyl) orthophosphate" RELATED [ChemIDplus:] synonym: "Tri(2-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Tris(beta-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, tris(2-chloroethyl)ester" RELATED [ChemIDplus:] synonym: "tris(2-chloroethyl) phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris(chloroethyl)phosphate" RELATED [ChemIDplus:] synonym: "C6H12Cl3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCOP(=O)(OCCCl)OCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:115-96-8 "CAS Registry Number" xref: ChemIDplus:115-96-8 "CAS Registry Number" xref: Beilstein:1710938 "Beilstein Registry Number" xref: ChEMBL:937670 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14445 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-96-8 "CAS Registry Number" is_a: CHEBI:37562 [Term] id: CHEBI:35038 name: tris(2-butoxyethyl) phosphate def: "A trialkyl phosphate that has formula C18H39O7P." [] synonym: "Phosphoric acid, tri-(2-butoxyethyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "TBEP" RELATED [ChemIDplus:] synonym: "tris(2-butoxyethyl) phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris(butoxyethyl)phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphoric acid, tris(2-butoxyethyl) ester" RELATED [ChemIDplus:] synonym: "Tri(2-butoxyethyl) phosphate" RELATED [ChemIDplus:] synonym: "C18H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTLBZVNBAKMVDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C14446 "KEGG COMPOUND" xref: Beilstein:1716010 "Beilstein Registry Number" xref: NIST Chemistry WebBook:78-51-3 "CAS Registry Number" xref: ChEMBL:1058695 "ChEMBL COMPOUND" xref: KEGG COMPOUND:78-51-3 "CAS Registry Number" is_a: CHEBI:37562 [Term] id: CHEBI:38693 name: heptenophos def: "A trialkyl phosphate that has formula C9H12ClO4P." [] synonym: "O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate" RELATED [ChemIDplus:] synonym: "Hostaquick" RELATED [ChemIDplus:] synonym: "Ragadan" RELATED [ChemIDplus:] synonym: "7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12ClO4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC1=C(Cl)C2C=CCC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBAWQJNHVWMTLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23560-59-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23560-59-0 "CAS Registry Number" xref: ChEMBL:250832 "ChEMBL COMPOUND" xref: Beilstein:1978448 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37562 is_a: CHEBI:25708 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:36683 relationship: has_parent_hydride CHEBI:38694 [Term] id: CHEBI:46324 name: trimethyl phosphate def: "A trialkyl phosphate that has formula C3H9O4P." [] synonym: "Trimethoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "O,O,O-Trimethyl phosphate" RELATED [ChemIDplus:] synonym: "trimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIMETHYL PHOSPHATE" EXACT [PDBeChem:] synonym: "Trimethyl orthophosphate" RELATED [ChemIDplus:] synonym: "TMP" RELATED [ChemIDplus:] synonym: "TMPA" RELATED [ChemIDplus:] synonym: "TMPO" RELATED [ChemIDplus:] synonym: "Phosphoric acid, trimethyl ester" RELATED [ChemIDplus:] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLBCYQITXONBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1071731 "Beilstein Registry Number" xref: PDBeChem:TZZ "PDBeChem" xref: NIST Chemistry WebBook:512-56-1 "CAS Registry Number" xref: ChemIDplus:512-56-1 "CAS Registry Number" xref: Gmelin:49926 "Gmelin Registry Number" is_a: CHEBI:37562 relationship: has_role CHEBI:24850 [Term] id: CHEBI:45927 name: triethyl phosphate def: "A trialkyl phosphate that has formula C6H15O4P." [] synonym: "o-Phosphoric acid triethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "TRIETHYL PHOSPHATE" EXACT [PDBeChem:] synonym: "Triethoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "Ethyl phosphate" RELATED [ChemIDplus:] synonym: "Triethylphosphate" RELATED [ChemIDplus:] synonym: "triethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris(ethyl) phosphate" RELATED [ChemIDplus:] synonym: "TEP" RELATED [ChemIDplus:] synonym: "C6H15O4P" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQWPFSLDHJDLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:78-40-0 "CAS Registry Number" xref: ChemIDplus:78-40-0 "CAS Registry Number" xref: ChEMBL:798601 "ChEMBL COMPOUND" xref: PDBeChem:TEN "PDBeChem" xref: Beilstein:1705772 "Beilstein Registry Number" is_a: CHEBI:37562 [Term] id: CHEBI:46731 name: alkyl diphosphate synonym: "alkyl diphosphates" RELATED [ChEBI:] is_a: CHEBI:22324 [Term] id: CHEBI:39700 name: (2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:35622 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:39890 name: 2-(3-\{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl\}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:45914 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:38418 is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:45966 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:46212 name: 2-\{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl\}ethyl trihydrogen diphosphate is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:46731 [Term] id: CHEBI:46054 name: 2-\{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl\}ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:26961 [Term] id: CHEBI:45929 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-\{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl\}-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:38338 is_a: CHEBI:38418 is_a: CHEBI:46731 is_a: CHEBI:37592 [Term] id: CHEBI:42508 name: [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate is_a: CHEBI:37143 is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:16629 name: 4-amino-2-methyl-5-diphosphomethylpyrimidine alt_id: CHEBI:11612 alt_id: CHEBI:20308 alt_id: CHEBI:1194 alt_id: CHEBI:19684 alt_id: CHEBI:11953 def: "An alkyl diphosphate that has formula C6H11N3O7P2." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" RELATED [UniProt:] synonym: "2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "4-Amino-2-methyl-5-diphosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "C6H11N3O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AGQJQCFEPUVXNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04752 "KEGG COMPOUND" is_a: CHEBI:38338 is_a: CHEBI:46731 relationship: is_conjugate_acid_of CHEBI:57841 [Term] id: CHEBI:40851 name: (3E)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}pent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:42217 name: (2R,3Z)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:52643 name: 1,2-diacylglycerol 3-diphosphate def: "A glycerol 3-pyrophosphate compound having acyl substituents on the oxygen atoms at positions 1 and 2." [] synonym: "1,2-diacylglycerol 3-pyrophosphates" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-pyrophosphate" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-diphosphates" RELATED [ChEBI:] synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC(COP(O)(=O)OP(O)(O)=O)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:46731 relationship: has_functional_parent CHEBI:17754 relationship: is_conjugate_acid_of CHEBI:59974 [Term] id: CHEBI:34087 name: 1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate def: "An optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position." [] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "(2R)-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C37H72O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGPOTEGAEDLRDC-QEJMHMKOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP11010001 "LIPID MAPS instance" xref: KEGG COMPOUND:C13890 "KEGG COMPOUND" is_a: CHEBI:52643 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:59398 name: 3-formylbutyl diphosphate def: "The diphosphate formed from 3-formyl-n-butyl alcohol." [] synonym: "3-methyl-4-oxobutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TUBAgl" RELATED [ChEBI:] synonym: "C5H12O8P2" RELATED FORMULA [ChEBI:] synonym: "CC(CCOP(O)(=O)OP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KIJIIIDYDGXWFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10608778 "PubMed citation" is_a: CHEBI:46731 [Term] id: CHEBI:340673 name: bromohydrin pyrophosphate def: "An alkyl diphosphate having bromohydrin as the alkyl group." [] synonym: "BrHPP" RELATED [ChEBI:] synonym: "4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13BrO8P2" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YKAYCWPQDPILSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10080387 "PubMed citation" xref: Beilstein:9338362 "Beilstein Registry Number" is_a: CHEBI:46731 is_a: CHEBI:37141 relationship: has_role CHEBI:59544 [Term] id: CHEBI:50284 name: lavandulyl diphosphate def: "The O-diphospho derivative of lavandulol." [] synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50281 relationship: is_conjugate_acid_of CHEBI:58820 is_a: CHEBI:46731 [Term] id: CHEBI:50280 name: (R)-lavandulyl diphosphate def: "A lavandulyl diphosphate that has formula C10H20O7P2." [] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:50283 is_a: CHEBI:50284 [Term] id: CHEBI:61982 name: (E)-2-methylgeranyl diphosphate def: "An alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl." [] synonym: "(E)-2-methyl-GPP" RELATED [ChEBI:] synonym: "(2E)-2,3,7-trimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-methylgeranyl pyrophosphate" RELATED [ChEBI:] synonym: "2-MeGPP" RELATED [ChEBI:] synonym: "C11H22O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRUWPPRJQIGKNB-ZHACJKMWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18492804 "PubMed citation" xref: CiteXplore:18563898 "PubMed citation" xref: Reaxys:18894816 "Reaxys Registry Number" is_a: CHEBI:46731 relationship: has_functional_parent CHEBI:17447 relationship: is_conjugate_acid_of CHEBI:61984 [Term] id: CHEBI:26816 name: carbohydrate phosphate synonym: "carbohydrate phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:63299 [Term] id: CHEBI:22297 name: alditol phosphate synonym: "alditol phosphates" RELATED [ChEBI:] synonym: "alditol phosphate" EXACT [ChEBI:] is_a: CHEBI:26816 is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:17522 [Term] id: CHEBI:22292 name: alditol 1-phosphate synonym: "alditol 1-phosphate" EXACT [ChEBI:] synonym: "alditol 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:16298 name: D-mannitol 1-phosphate alt_id: CHEBI:4205 alt_id: CHEBI:21051 alt_id: CHEBI:12997 def: "An alditol 1-phosphate that has formula C6H15O9P." [] synonym: "D-mannitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H15O9P" RELATED FORMULA [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16899 relationship: is_conjugate_acid_of CHEBI:61381 is_a: CHEBI:22292 is_a: CHEBI:24582 [Term] id: CHEBI:28663 name: galactitol 1-phosphate alt_id: CHEBI:14287 alt_id: CHEBI:24140 alt_id: CHEBI:5252 def: "The 1-O-phospho derivative of galactitol." [] synonym: "D-galactitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-D-galactitol" RELATED [IUPAC:] synonym: "D-Galactitol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Galactitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "L-Galactitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15664-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C06311 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16813 relationship: is_conjugate_acid_of CHEBI:60083 is_a: CHEBI:63432 is_a: CHEBI:22292 is_a: CHEBI:24582 [Term] id: CHEBI:63319 name: D-erythritol 1-phosphate def: "The alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration." [] synonym: "(2S,3R)-2,3,4-trihydroxybutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythritol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-tetritol 1-phosphate" RELATED [ChEBI:] synonym: "L-erythritol 4-phosphate" RELATED [ChEBI:] synonym: "C4H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRDCEYBRRFPBMZ-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:163226 "PubMed citation" xref: Reaxys:1725683 "Reaxys Registry Number" is_a: CHEBI:22292 relationship: has_functional_parent CHEBI:17113 [Term] id: CHEBI:22293 name: alditol 3-phosphate synonym: "alditol 3-phosphates" RELATED [ChEBI:] synonym: "alditol 3-phosphate" EXACT [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:21092 name: D-glucitol 3-phosphate def: "An alditol 3-phosphate that has formula C6H15O9P." [] synonym: "D-glucitol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sorbitol 3-phosphate" RELATED [ChEBI:] synonym: "3-O-phosphono-D-glucitol" RELATED [IUPAC:] synonym: "C6H15O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSCVCIHYYQHRMQ-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22293 is_a: CHEBI:26725 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:22294 name: alditol 4-phosphate synonym: "alditol 4-phosphates" RELATED [ChEBI:] synonym: "alditol 4-phosphate" EXACT [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:15770 name: D-erythritol 4-phosphate alt_id: CHEBI:4112 alt_id: CHEBI:20922 alt_id: CHEBI:12920 def: "A tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position." [] synonym: "(2R,3S)-2,3,4-trihydroxybutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythritol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythritol" RELATED [IUPAC:] synonym: "D-Erythritol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRDCEYBRRFPBMZ-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725684 "Beilstein Registry Number" xref: KEGG COMPOUND:C03494 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57508 relationship: has_functional_parent CHEBI:17113 is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:16578 name: 4-CDP-2-C-methyl-D-erythritol alt_id: CHEBI:11938 alt_id: CHEBI:1770 def: "A nucleotide-alditol that has formula C14H25N3O14P2." [] synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAUKWZNPVBCFF-XHIBXCGHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11435 "KEGG COMPOUND" is_a: CHEBI:35240 is_a: CHEBI:22294 is_a: CHEBI:26980 relationship: is_conjugate_acid_of CHEBI:57823 [Term] id: CHEBI:16840 name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate alt_id: CHEBI:11650 alt_id: CHEBI:11649 alt_id: CHEBI:1266 def: "A nucleotide-alditol that has formula C14H26N3O17P3." [] synonym: "4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "C14H26N3O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJXTKBIUVFUAR-XHIBXCGHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8528909 "Beilstein Registry Number" xref: KEGG COMPOUND:C11436 "KEGG COMPOUND" is_a: CHEBI:35240 is_a: CHEBI:22294 is_a: CHEBI:26980 relationship: is_conjugate_acid_of CHEBI:57919 [Term] id: CHEBI:31692 name: 1-deoxy-1-iminoerythritol 4-phosphate is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:22295 name: alditol 5-phosphate synonym: "alditol 5-phosphates" RELATED [ChEBI:] synonym: "alditol 5-phosphate" EXACT [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:28455 name: D-arabinitol 1-phosphate alt_id: CHEBI:6176 alt_id: CHEBI:21227 alt_id: CHEBI:51798 def: "An arabinitol phosphate that has formula C5H13O8P." [] synonym: "5-O-phosphono-L-arabinitol" RELATED [ChEBI:] synonym: "1-O-phosphono-D-arabinitol" RELATED [IUPAC:] synonym: "D-arabinitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinitol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03509 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18403 relationship: has_functional_parent CHEBI:18333 relationship: is_conjugate_acid_of CHEBI:58566 is_a: CHEBI:22295 is_a: CHEBI:22593 [Term] id: CHEBI:37534 name: ribitol 5-phosphate alt_id: CHEBI:26553 alt_id: CHEBI:8842 is_a: CHEBI:22295 is_a: CHEBI:26554 [Term] id: CHEBI:16246 name: D-ribitol 5-phosphate alt_id: CHEBI:45310 alt_id: CHEBI:4231 alt_id: CHEBI:13009 alt_id: CHEBI:21075 alt_id: CHEBI:44693 def: "The 5-phospho derivative of D-ribitol." [] synonym: "5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:R5P "PDBeChem" xref: KEGG COMPOUND:C01068 "KEGG COMPOUND" xref: PDBeChem:OR5 "PDBeChem" relationship: has_functional_parent CHEBI:15963 relationship: is_conjugate_acid_of CHEBI:57695 is_a: CHEBI:37534 [Term] id: CHEBI:16772 name: xylitol 5-phosphate alt_id: CHEBI:10079 alt_id: CHEBI:15329 alt_id: CHEBI:27340 alt_id: CHEBI:42125 def: "A xylitol phosphate that has formula C5H13O8P." [] synonym: "D-xylitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [ChEBI:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02895 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17151 relationship: is_conjugate_acid_of CHEBI:370252 is_a: CHEBI:22295 is_a: CHEBI:27341 [Term] id: CHEBI:18247 name: 5-amino-6-(5-phospho-D-ribitylamino)uracil alt_id: CHEBI:12107 alt_id: CHEBI:2031 def: "5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione." [] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-6-(5-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5'-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine" RELATED [KEGG COMPOUND:] synonym: "C9H17N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQRINYISXYAZKL-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6445473 "Beilstein Registry Number" xref: KEGG COMPOUND:C04454 "KEGG COMPOUND" is_a: CHEBI:26554 is_a: CHEBI:22295 is_a: CHEBI:22532 relationship: is_conjugate_acid_of CHEBI:58421 [Term] id: CHEBI:61104 name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol." [] synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "C23H43O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKIPIFPDPUHBC-GVNQVVGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22295 [Term] id: CHEBI:61108 name: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol." [] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "SPn6C polysaccharide unit" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "C23H43O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKIPIFPDPUHBC-YQWLQOSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_role CHEBI:59174 is_a: CHEBI:22295 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:24400 [Term] id: CHEBI:61107 name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol." [] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "SPn6B polysaccharide unit" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "C23H43O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H43O22P/c1-6-11(28)19(17(34)22(40-6)43-10(5-39-46(36,37)38)12(29)7(27)2-24)44-23-18(35)20(14(31)9(4-26)42-23)45-21-16(33)15(32)13(30)8(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMDYUFSIUNXALU-XSDHNAQOSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:59174 is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22295 [Term] id: CHEBI:62157 name: alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate def: "A glycoside consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position." [] synonym: "alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "4-O-(6-deoxy-alpha-L-mannopyranosyl)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "4-O-(alpha-L-rhamnopyranosyl)-5-O-phosphono-D-ribitol" RELATED [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "C11H23O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23O12P/c1-4-7(14)9(16)10(17)11(22-4)23-6(3-21-24(18,19)20)8(15)5(13)2-12/h4-17H,2-3H2,1H3,(H2,18,19,20)/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGIBBNHSMMNNOH-WFSGIGAVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11159969 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:22295 relationship: has_functional_parent CHEBI:15963 [Term] id: CHEBI:35375 name: alditol 6-phosphate alt_id: CHEBI:22296 alt_id: CHEBI:2557 synonym: "alditol 6-phosphates" RELATED [ChEBI:] synonym: "Alditol 6-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02810 "KEGG COMPOUND" is_a: CHEBI:22297 [Term] id: CHEBI:17044 name: D-glucitol 6-phosphate alt_id: CHEBI:13021 alt_id: CHEBI:45426 alt_id: CHEBI:21093 alt_id: CHEBI:15094 alt_id: CHEBI:4247 alt_id: CHEBI:9202 def: "The 6-O-phospho derivative of D-glucitol." [] synonym: "Sorbitol-6-phosphate" RELATED [ChemIDplus:] synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucitol, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728363 "Beilstein Registry Number" xref: ChemIDplus:20479-58-7 "CAS Registry Number" xref: KEGG COMPOUND:C01096 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17924 relationship: is_conjugate_acid_of CHEBI:60084 is_a: CHEBI:35375 is_a: CHEBI:26725 [Term] id: CHEBI:24582 name: hexitol phosphate synonym: "hexitol phosphates" RELATED [ChEBI:] synonym: "hexitol phosphate" EXACT [ChEBI:] is_a: CHEBI:22297 is_a: CHEBI:63430 [Term] id: CHEBI:26725 name: glucitol phosphate synonym: "sorbitol phosphate" RELATED [ChEBI:] synonym: "glucitol phosphates" RELATED [ChEBI:] is_a: CHEBI:24582 [Term] id: CHEBI:25898 name: pentitol phosphate synonym: "pentitol phosphate" EXACT [ChEBI:] synonym: "pentitol phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 is_a: CHEBI:63434 [Term] id: CHEBI:22593 name: arabinitol phosphate synonym: "arabinitol phosphates" RELATED [ChEBI:] synonym: "arabinitol phosphate" EXACT [ChEBI:] is_a: CHEBI:25898 [Term] id: CHEBI:26554 name: ribitol phosphate synonym: "ribitol phosphate" EXACT [UniProt:] synonym: "ribitol phosphates" RELATED [ChEBI:] synonym: "ribitol phosphate" EXACT [ChEBI:] is_a: CHEBI:25898 [Term] id: CHEBI:26172 name: poly(ribitol phosphate)s is_a: CHEBI:26554 [Term] id: CHEBI:17398 name: poly[2-O-(N-acetyl-D-glucosaminyl)ribitol phosphate] alt_id: CHEBI:21534 alt_id: CHEBI:12569 alt_id: CHEBI:7135 def: "A polymer composed of repeating 2-(N-acetyl-D-glucosaminyl)ribitol-1-phosphate units." [] synonym: "poly[{(2R,3S,4S)-2-[(2-acetamido-2-deoxy-D-glucopyranosyl)oxy]-3,4-dihydroxybutane-1,4-diyl}oxy(hydroxyphosphoryl)oxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)" RELATED [KEGG COMPOUND:] synonym: "(C13H24NO12P)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04667 "KEGG COMPOUND" is_a: CHEBI:26172 [Term] id: CHEBI:16644 name: O-D-alanyl-poly(ribitol phosphate) alt_id: CHEBI:12707 alt_id: CHEBI:21935 alt_id: CHEBI:7679 is_a: CHEBI:26172 [Term] id: CHEBI:16051 name: poly(ribitol phosphate) alt_id: CHEBI:8292 alt_id: CHEBI:26171 alt_id: CHEBI:14849 def: "A polymeric compound composed of repeating ribose-1-phosphate units." [] synonym: "Polyribose-ribitol phosphate" RELATED [ChemIDplus:] synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyribitol phosphate" RELATED [ChemIDplus:] synonym: "Polyribosylribitolphosphate" RELATED [ChemIDplus:] synonym: "(Ribitol phosphate)n+1" RELATED [KEGG COMPOUND:] synonym: "Poly(ribitol phosphate)" EXACT [KEGG COMPOUND:] synonym: "(Ribitol phosphate)n" RELATED [KEGG COMPOUND:] synonym: "poly(ribitol phosphate)" EXACT [UniProt:] synonym: "(C5H11O7P)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:51584-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C00653 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57620 is_a: CHEBI:26172 [Term] id: CHEBI:27863 name: poly(2-beta-D-glucosylribitol phosphate) alt_id: CHEBI:10403 alt_id: CHEBI:22802 alt_id: CHEBI:12377 def: "A polymer composed of repeating 2-beta-D-glucosylribitol-1-phosphate units." [] synonym: "poly{[(2R,3S,4S)-2-(beta-D-glucopyranosyloxy)-3,4-dihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucosylpoly(ribitol phosphate)" RELATED [KEGG COMPOUND:] synonym: "(C11H21O12P)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04429 "KEGG COMPOUND" is_a: CHEBI:26172 [Term] id: CHEBI:32098 name: riboflavin sodium phosphate relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:26554 [Term] id: CHEBI:15045 name: riboflavin cyclic 4',5'-phosphate relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:26554 [Term] id: CHEBI:43395 name: (1S)-1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol 5-phosphate is_a: CHEBI:38670 is_a: CHEBI:26554 is_a: CHEBI:46776 [Term] id: CHEBI:44126 name: (5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1,2-dideoxyribofuranose 5-monophosphate is_a: CHEBI:26554 is_a: CHEBI:47810 [Term] id: CHEBI:52957 name: 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone def: "A 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position." [] synonym: "1-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:26554 [Term] id: CHEBI:16848 name: coenzyme gamma-F420-2 alt_id: CHEBI:3807 alt_id: CHEBI:14008 alt_id: CHEBI:14010 alt_id: CHEBI:23351 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid." [] synonym: "COENZYME F420" RELATED [PDBeChem:] synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme gamma-F420-2" EXACT [ChEBI:] synonym: "F420" RELATED [ChEBI:] synonym: "F4202" RELATED [ChEBI:] synonym: "factor F420" RELATED [ChEBI:] synonym: "F420-2" RELATED [ChEBI:] synonym: "Coenzyme F420" RELATED [KEGG COMPOUND:] synonym: "C29H36N5O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHSZWRGPHDXJO-NALJQGANSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:F42 "PDBeChem" xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: Beilstein:878051 "Beilstein Registry Number" xref: KEGG COMPOUND:C00876 "KEGG COMPOUND" xref: KEGG COMPOUND:64885-97-8 "CAS Registry Number" xref: ChemIDplus:64885-97-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:43034 relationship: is_conjugate_acid_of CHEBI:57922 is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: is_conjugate_acid_of CHEBI:59541 relationship: has_role CHEBI:23354 [Term] id: CHEBI:15823 name: 1,5-dihydrocoenzyme F420 alt_id: CHEBI:15021 alt_id: CHEBI:26524 alt_id: CHEBI:15020 alt_id: CHEBI:8788 def: "The 1,5-dihydro derivative of coenzyme F420." [] synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-1,5-dihydro-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:] synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Reduced coenzyme F420" RELATED [KEGG COMPOUND:] synonym: "C29H38N5O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPYGZIWHPPILV-NALJQGANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01080 "KEGG COMPOUND" is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: is_conjugate_acid_of CHEBI:57530 relationship: has_functional_parent CHEBI:16848 [Term] id: CHEBI:59537 name: coenzyme alpha-F420-3 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid." [] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-F420-3" RELATED [ChEBI:] synonym: "C34H43N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHDAXCLOUDHUAA-LROHGRLLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: has_role CHEBI:23354 relationship: has_functional_parent CHEBI:43034 relationship: is_conjugate_acid_of CHEBI:59539 [Term] id: CHEBI:59536 name: coenzyme F420-1 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid." [] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl})-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "F420-1" RELATED [ChEBI:] synonym: "C24H29N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVEYWCGUSMKKMF-LADHFWMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: has_role CHEBI:23354 relationship: has_functional_parent CHEBI:43034 relationship: is_conjugate_acid_of CHEBI:59543 [Term] id: CHEBI:52402 name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate def: "5-O-Phosphono-D-ribitol in the the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." [] synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:] synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16730025 "PubMed citation" xref: Beilstein:6443990 "Beilstein Registry Number" is_a: CHEBI:21731 is_a: CHEBI:38338 is_a: CHEBI:38337 relationship: is_conjugate_acid_of CHEBI:58890 is_a: CHEBI:26554 [Term] id: CHEBI:62786 name: coenzyme F390-G def: "8-OH guanylated form of the deazaflavin coenzyme F420." [] synonym: "8-hydroxyguanylylated-coenzyme F420" RELATED [SUBMITTER:] synonym: "(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "F390-G" RELATED [ChEBI:] synonym: "F390-G" RELATED [ChEBI:] synonym: "N-[N-(O-{1-[8-[5'-guanylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid" RELATED [ChEBI:] synonym: "C39H48N10O25P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H,42,52)(H,43,58)(H,53,54)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,47,59,65)(H3,40,44,46,60)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUGJFEZHKFPZES-BANWBAIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3178397 "PubMed citation" xref: CiteXplore:8550473 "PubMed citation" xref: SUBMITTER:7957247 "PubMed citation" is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: has_role CHEBI:23354 relationship: has_functional_parent CHEBI:43034 relationship: has_functional_parent CHEBI:17345 [Term] id: CHEBI:62784 name: coenzyme F390-A def: "8-OH adenylated form of the deazaflavin coenzyme F420." [] synonym: "(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "F390-A" RELATED [ChemIDplus:] synonym: "N-[N-(O-{1-[8-[5'-adenylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid" RELATED [ChEBI:] synonym: "8-hydroxyadenylylated-coenzyme F420" RELATED [SUBMITTER:] synonym: "F390-A" RELATED [ChEBI:] synonym: "Factor 390 A" RELATED [ChemIDplus:] synonym: "C39H48N10O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYXLWMBDMKFRML-CSDPJWOXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95617-07-5 "CAS Registry Number" xref: MetaCyc:CPD-10017 "MetaCyc" xref: CiteXplore:3178397 "PubMed citation" xref: SUBMITTER:1647779 "PubMed citation" xref: CiteXplore:8550473 "PubMed citation" xref: SUBMITTER:7957247 "PubMed citation" xref: CiteXplore:2855706 "PubMed citation" xref: CiteXplore:8536708 "PubMed citation" xref: CiteXplore:2007552 "PubMed citation" xref: CiteXplore:9352911 "PubMed citation" is_a: CHEBI:59535 is_a: CHEBI:26554 relationship: has_functional_parent CHEBI:43034 relationship: has_role CHEBI:23354 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:27341 name: xylitol phosphate synonym: "xylitol phosphate" EXACT [ChEBI:] synonym: "xylitol phosphates" RELATED [ChEBI:] is_a: CHEBI:25898 [Term] id: CHEBI:45538 name: 1,4-anhydro-5-O-phosphono-D-xylitol alt_id: CHEBI:44321 alt_id: CHEBI:45535 is_a: CHEBI:27341 [Term] id: CHEBI:26980 name: tetritol phosphate synonym: "tetritol phosphates" RELATED [ChEBI:] synonym: "tetritol phosphate" EXACT [ChEBI:] is_a: CHEBI:22297 is_a: CHEBI:63435 [Term] id: CHEBI:18425 name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate alt_id: CHEBI:11482 alt_id: CHEBI:11481 alt_id: CHEBI:1029 def: "A tetritol phosphate that has formula C5H12O9P2." [] synonym: "(6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2-C-Methyl-D-erythritol 2,4-cyclodiphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFRQRNJMIIUYDI-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11453 "KEGG COMPOUND" xref: KEGG COMPOUND:143488-44-2 "CAS Registry Number" is_a: CHEBI:26980 relationship: is_conjugate_acid_of CHEBI:58483 [Term] id: CHEBI:17764 name: 2-C-methyl-D-erythritol 4-(dihydrogen phosphate) alt_id: CHEBI:11483 alt_id: CHEBI:1030 def: "A tetritol phosphate that has formula C5H13O7P." [] synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Methyl-D-erythritol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMWHRVNVKDKBRG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11434 "KEGG COMPOUND" is_a: CHEBI:26980 relationship: is_conjugate_acid_of CHEBI:58262 [Term] id: CHEBI:26707 name: glycerol phosphate is_a: CHEBI:22297 [Term] id: CHEBI:26706 name: sn-glycerol 3-phosphates is_a: CHEBI:26707 [Term] id: CHEBI:17088 name: acyl-sn-glycerol 3-phosphate alt_id: CHEBI:2460 alt_id: CHEBI:22224 alt_id: CHEBI:13726 synonym: "acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "acyl-sn-glycerol 3-phosphate" EXACT [UniProt:] xref: KEGG COMPOUND:C03849 "KEGG COMPOUND" is_a: CHEBI:16961 is_a: CHEBI:26706 [Term] id: CHEBI:37296 name: 1-alkyl-2-acyl-sn-glycerol 3-phosphate alt_id: CHEBI:597 alt_id: CHEBI:19007 is_a: CHEBI:17088 is_a: CHEBI:22329 [Term] id: CHEBI:17555 name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate alt_id: CHEBI:19003 alt_id: CHEBI:594 alt_id: CHEBI:11241 alt_id: CHEBI:11237 synonym: "(2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-alkyl-2-acetyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "C5H10O7PR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01264 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58191 is_a: CHEBI:37296 [Term] id: CHEBI:16975 name: 1-acyl-sn-glycerol 3-phosphate alt_id: CHEBI:590 alt_id: CHEBI:11227 alt_id: CHEBI:18993 synonym: "lysophosphatidic acid" RELATED [ChEBI:] synonym: "1-acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "1-Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H8O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:21376640 "PubMed citation" xref: KEGG COMPOUND:C00681 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57970 is_a: CHEBI:17088 [Term] id: CHEBI:15799 name: 1-palmitoyl-sn-glycerol 3-phosphate alt_id: CHEBI:11279 alt_id: CHEBI:19078 alt_id: CHEBI:664 def: "A 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate" RELATED [ChEBI:] synonym: "1-Palmitoylglycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanoyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C19H39O7P" RELATED FORMULA [ChEBI:] synonym: "C19H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNDYKPRNFWPPFU-GOSISDBHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP10050006 "LIPID MAPS instance" xref: ChEMBL:415981 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04036 "KEGG COMPOUND" is_a: CHEBI:16975 relationship: is_conjugate_acid_of CHEBI:57518 is_a: CHEBI:64023 [Term] id: CHEBI:62833 name: 1-myristoyl-sn-glycerol 3-phosphate def: "A 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-myristoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-myristoyl lysophosphatidic acid" RELATED [ChEBI:] synonym: "PA(14:0/0:0)" RELATED [LIPID MAPS:] synonym: "1-tetradecanoylglycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-tetradecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-O-tetradecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-myristoyl LPA" RELATED [ChEBI:] synonym: "myristoyl lysophosphatidic acid" RELATED [ChEBI:] synonym: "1-myristoylglycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-myristoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl myristate" RELATED [IUPAC:] synonym: "C17H35O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAZBDRGXCKPVJU-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16651401 "PubMed citation" xref: CiteXplore:17887800 "PubMed citation" xref: LIPID MAPS:LMGP10050007 "LIPID MAPS instance" xref: Reaxys:9811193 "Reaxys Registry Number" xref: MetaCyc:CPD0-2254 "MetaCyc" is_a: CHEBI:16975 [Term] id: CHEBI:62834 name: 1-linoleyl-sn-glycerol 3-phosphate def: "A 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group." [] synonym: "1-linoleylglycerol 3-phosphate" RELATED [ChEBI:] synonym: "PA(18:2(9Z,12Z)/0:0)" RELATED [LIPID MAPS:] synonym: "1-O-linoleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate" RELATED [LIPID MAPS:] synonym: "1-linoleyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-linoleyl lysophosphatidic acid" RELATED [ChEBI:] synonym: "C21H39O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQTAMPRZFOOEEP-KKFOGOCZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17887800 "PubMed citation" xref: CiteXplore:21392506 "PubMed citation" xref: LIPID MAPS:LMGP10050017 "LIPID MAPS instance" xref: Reaxys:19466850 "Reaxys Registry Number" is_a: CHEBI:16975 [Term] id: CHEBI:62837 name: 1-oleoyl-sn-glycerol 3-phosphate def: "A 1-acyl-sn-glycerol 3-phosphate having oleoyl as the 1-O-acyl group." [] synonym: "1-oleoyl lysophosphatidic acid" RELATED [HMDB:] synonym: "1-O-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "Lysophosphatidic acid(18:1w9/0:0)" RELATED [HMDB:] synonym: "LysoPA(18:1w9/0:0)" RELATED [HMDB:] synonym: "1-oleyllysophosphatidic acid" RELATED [HMDB:] synonym: "1-O-oleoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-Oleoyl-sn-glycero-3-phosphate" RELATED [LIPID MAPS:] synonym: "LysoPA(18:1)" RELATED [HMDB:] synonym: "1-oleoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "1-oleyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "LPA(18:1w9/0:0)" RELATED [HMDB:] synonym: "LPA(18:1n9/0:0)" RELATED [HMDB:] synonym: "LysoPA(18:1(9Z)/0:0)" RELATED [HMDB:] synonym: "Lysophosphatidic acid(18:1n9/0:0)" RELATED [HMDB:] synonym: "1-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-oleoylglycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [LIPID MAPS:] synonym: "PA(18:1/0:0)" RELATED [LIPID MAPS:] synonym: "Lysophosphatidic acid(18:1)" RELATED [HMDB:] synonym: "LPA(18:1(9Z)/0:0)" RELATED [HMDB:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "18:1 LPA" RELATED [ChEBI:] synonym: "Lysophosphatidic acid(18:1/0:0)" RELATED [HMDB:] synonym: "Monooleylphosphatidic acid" RELATED [HMDB:] synonym: "LPA(18:1/0:0)" RELATED [HMDB:] synonym: "LPA(18:1)" RELATED [HMDB:] synonym: "1-oleylglycerol 3-phosphate" RELATED [ChEBI:] synonym: "C21H41O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRGQSWVCFNIUNZ-GDCKJWNLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16651401 "PubMed citation" xref: Reaxys:8172316 "Reaxys Registry Number" xref: CiteXplore:20005724 "PubMed citation" xref: CiteXplore:20118541 "PubMed citation" xref: CiteXplore:17887800 "PubMed citation" xref: CiteXplore:21392506 "PubMed citation" xref: LIPID MAPS:LMGP10050008 "LIPID MAPS instance" xref: CiteXplore:18006645 "PubMed citation" xref: HMDB:HMDB07855 "HMDB" xref: CiteXplore:10779388 "PubMed citation" xref: CiteXplore:9855625 "PubMed citation" xref: ChEMBL:291999 "ChEMBL COMPOUND" is_a: CHEBI:16975 [Term] id: CHEBI:62840 name: 1-lauroyl-sn-glycerol 3-phosphate def: "A 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-lauroyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "1-O-dodecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "PA(12:0/0:0)" RELATED [LIPID MAPS:] synonym: "1-lauroyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "1-dodecanoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl laurate" RELATED [IUPAC:] synonym: "LPA(12:0/0:0)" RELATED [LIPID MAPS:] synonym: "1-dodecanoyl-glycero-3-phosphate" RELATED [LIPID MAPS:] synonym: "1-dodecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "C15H31O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STTKJLVEXMKLNA-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP10050015 "LIPID MAPS instance" xref: CiteXplore:21392506 "PubMed citation" is_a: CHEBI:16975 [Term] id: CHEBI:17936 name: 2-acyl-sn-glycero-3-phosphate alt_id: CHEBI:11500 alt_id: CHEBI:987 alt_id: CHEBI:19441 def: "An acyl-sn-glycero-3-phosphate in which a single acyl substituent is located at position 2." [] synonym: "2-acyl-sn-glycero-3-phosphates" RELATED [ChEBI:] synonym: "2-acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "2-Acyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H8O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](COP(O)(O)=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:20551224 "PubMed citation" xref: LIPID MAPS:LMGP1005AA00 "LIPID MAPS instance" xref: MetaCyc:1-Lysophosphatidates "MetaCyc" xref: KEGG COMPOUND:C03974 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:64982 is_a: CHEBI:17088 [Term] id: CHEBI:22329 name: alkyl-sn-glycerol 3-phosphate synonym: "alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "alkyl-sn-glycerol 3-phosphate" EXACT [ChEBI:] is_a: CHEBI:26706 [Term] id: CHEBI:17106 name: 1-alkyl-sn-glycerol 3-phosphate alt_id: CHEBI:11246 alt_id: CHEBI:18981 alt_id: CHEBI:11216 alt_id: CHEBI:603 alt_id: CHEBI:654 alt_id: CHEBI:11245 alt_id: CHEBI:19015 synonym: "1-alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "1-O-Alkyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Alkyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-Alkyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H8O6PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03968 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58014 is_a: CHEBI:22329 [Term] id: CHEBI:63818 name: 1-O-hexadecyl-sn-glycerol 3-phosphate def: "A 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl." [] synonym: "1-hexadecyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] synonym: "PA(O-16:0/0:0)" RELATED [LIPID MAPS:] synonym: "(2R)-3-(hexadecyloxy)-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H41O6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLVRFPVHQPHXAA-LJQANCHMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9018057 "Reaxys Registry Number" xref: LIPID MAPS:LMGP10060005 "LIPID MAPS instance" is_a: CHEBI:17106 [Term] id: CHEBI:15978 name: sn-glycerol 3-phosphate alt_id: CHEBI:10648 alt_id: CHEBI:42793 alt_id: CHEBI:12843 alt_id: CHEBI:12848 alt_id: CHEBI:26705 def: "An sn-glycerol 3-phosphate having unsubstituted hydroxy groups." [] synonym: "L-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "(R)-glycerol 1-phosphate" RELATED [ChEBI:] synonym: "D-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester" RELATED [ChEBI:] synonym: "sn-glycerol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-Gro-1-P" RELATED [KEGG COMPOUND:] synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "Glycerol-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "SN-GLYCEROL-3-PHOSPHATE" RELATED [PDBeChem:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:795270 "ChEMBL COMPOUND" xref: CiteXplore:1694860 "PubMed citation" xref: Beilstein:1723975 "Beilstein Registry Number" xref: Reaxys:1723975 "Reaxys Registry Number" xref: KEGG COMPOUND:C00093 "KEGG COMPOUND" xref: PDBeChem:G3P "PDBeChem" relationship: has_functional_parent CHEBI:17754 relationship: is_enantiomer_of CHEBI:16221 is_a: CHEBI:14336 relationship: is_conjugate_acid_of CHEBI:57597 is_a: CHEBI:26706 [Term] id: CHEBI:17805 name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate alt_id: CHEBI:20923 alt_id: CHEBI:12888 alt_id: CHEBI:4270 def: "A sn-glycerol 3-phosphate that has formula C6H11N2O6P." [] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-Imidazole-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-erythro-Imidazole-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04666 "KEGG COMPOUND" is_a: CHEBI:26706 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:24780 relationship: is_conjugate_acid_of CHEBI:58278 [Term] id: CHEBI:18299 name: 1-C-(indol-3-yl)glycerol 3-phosphate alt_id: CHEBI:24825 alt_id: CHEBI:12417 alt_id: CHEBI:5915 alt_id: CHEBI:11201 def: "A sn-glycerol 3-phosphate that has formula C11H14NO6P." [] synonym: "Indole-3-glycerophosphate" RELATED [ChemIDplus:] synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IGPS" RELATED [ChemIDplus:] synonym: "C1-(3-Indolyl)-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Indoleglycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "(3-Indolyl)-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "1-(Indol-3-yl)glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H14NO6P" RELATED FORMULA [ChEBI:] synonym: "C11H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4220-97-7 "CAS Registry Number" xref: Beilstein:289763 "Beilstein Registry Number" xref: KEGG COMPOUND:C03506 "KEGG COMPOUND" is_a: CHEBI:26706 relationship: has_functional_parent CHEBI:17754 relationship: is_conjugate_acid_of CHEBI:60820 [Term] id: CHEBI:51793 name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate def: "The (1S,2R)-diastereomer of 1-C-(indol-3-yl)glycerol 3-phosphate." [] synonym: "(1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate" EXACT [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14NO6P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-MNOVXSKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03506 "KEGG COMPOUND" is_a: CHEBI:18299 relationship: is_conjugate_acid_of CHEBI:58866 [Term] id: CHEBI:29089 name: 1,2-diacyl-sn-glycerol 3-phosphate alt_id: CHEBI:11149 alt_id: CHEBI:18879 def: "An sn-glycerol 3-phosphate compound having unspecified O-acyl groups at the 1- and 2-positions." [] synonym: "1,2-diacyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "C5H7O8PR2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26706 is_a: CHEBI:16337 relationship: is_conjugate_acid_of CHEBI:58608 [Term] id: CHEBI:64844 name: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate alt_id: CHEBI:34078 def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively." [] synonym: "PA(34:1)" RELATED [HMDB:] synonym: "(2R)-1-(palmitoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate" RELATED [IUPAC:] synonym: "PA(16:0/18:1(9Z))" RELATED [LIPID MAPS:] synonym: "Phosphatidic acid(16:0/18:1)" RELATED [HMDB:] synonym: "PA(16:0/18:1omega9)" RELATED [HMDB:] synonym: "(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphatidic acid(34:1)" RELATED [HMDB:] synonym: "PA(16:0/18:1)" RELATED [LIPID MAPS:] synonym: "1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-phosphatidic acid" RELATED [HMDB:] synonym: "Phosphatidic acid(16:0/18:1omega9)" RELATED [HMDB:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C37H71O8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-/t35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVZUEPSMJNLOM-QEJMHMKOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2032466 "Reaxys Registry Number" xref: HMDB:HMDB07859 "HMDB" xref: LIPID MAPS:LMGP10010032 "LIPID MAPS instance" xref: KEGG COMPOUND:C13889 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:64839 is_a: CHEBI:29089 [Term] id: CHEBI:34081 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate is_a: CHEBI:29089 [Term] id: CHEBI:64864 name: 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl group at position 1 is unspecified while that at position 2 is specified as stearoyl (octadecanoyl)." [] synonym: "1-acyl-2-stearoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C22H42O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:29089 relationship: is_conjugate_acid_of CHEBI:64861 relationship: is_conjugate_base_of CHEBI:64869 [Term] id: CHEBI:64869 name: 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl group at position 1 is unspecified while that at position 2 is specified as palmitoyl (hexadecanoyl)." [] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C20H38O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:29089 relationship: is_conjugate_acid_of CHEBI:64864 [Term] id: CHEBI:64873 name: 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl group at position 1 is unspecified while that at position 2 is specified as myristoyl (tetradecanoyl)." [] synonym: "1-acyl-2-myristoyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C18H34O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:29089 relationship: is_conjugate_acid_of CHEBI:64863 [Term] id: CHEBI:64877 name: 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl group at position 1 is unspecified while that at position 2 is specified as lauroyl (dodecanoyl)." [] synonym: "1-acyl-2-lauroyl-sn-glycero-3-phosphate" RELATED [ChEBI:] synonym: "C16H30O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:29089 relationship: is_conjugate_acid_of CHEBI:64865 [Term] id: CHEBI:64878 name: 1-acyl-2-decanoyl-sn-glycero-3-phosphate def: "A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl group at position 1 is unspecified while that at position 2 is specified as decanoyl" [] synonym: "C14H26O8PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] is_a: CHEBI:29089 relationship: is_conjugate_acid_of CHEBI:64866 [Term] id: CHEBI:18321 name: 1-(sn-glycero-3-phospho)-1D-myo-inositol alt_id: CHEBI:11200 alt_id: CHEBI:10645 alt_id: CHEBI:26695 def: "A myo-inositol monophosphate that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group." [] synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyerophosphoinositol" RELATED [HMDB:] synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol" EXACT [JCBN:] synonym: "3-Phosphoglyceroinositol" RELATED [HMDB:] synonym: "GroPIns" RELATED [HMDB:] synonym: "sn-glycero-3-Phospho-1-inositol" RELATED [KEGG COMPOUND:] synonym: "1-(sn-glycero-3-Phospho)-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-541 "MetaCyc" xref: HMDB:HMDB11649 "HMDB" xref: Reaxys:3219210 "Reaxys Registry Number" xref: KEGG COMPOUND:C01225 "KEGG COMPOUND" is_a: CHEBI:26706 is_a: CHEBI:25446 relationship: is_conjugate_acid_of CHEBI:58444 [Term] id: CHEBI:59998 name: 1,2-diacyl-sn-glycerol 3-diphosphate def: "An sn-glycerol 3-phosphate having unspecified acyl groups at the 1- and 2-positions." [] synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:59996 is_a: CHEBI:26706 [Term] id: CHEBI:36310 name: glycosylglycerol phosphate synonym: "glycosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:26707 is_a: CHEBI:63425 [Term] id: CHEBI:24167 name: galactosylglycerol phosphate synonym: "galactosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:36310 relationship: has_functional_parent CHEBI:24168 [Term] id: CHEBI:17506 name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:11465 alt_id: CHEBI:976 alt_id: CHEBI:19415 def: "A galactosylglycerol phosphate that has formula C9H19O11P." [] synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate" EXACT [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-XIBIAKPJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04641 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58169 is_a: CHEBI:24167 [Term] id: CHEBI:17954 name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate alt_id: CHEBI:12307 alt_id: CHEBI:10233 alt_id: CHEBI:22375 def: "A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate" [] synonym: "1-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFHNNRXYOUPLDR-XIBIAKPJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04703 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58330 is_a: CHEBI:24167 [Term] id: CHEBI:24286 name: glucosylglycerol phosphate synonym: "glucosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:36310 relationship: has_functional_parent CHEBI:24287 is_a: CHEBI:63426 [Term] id: CHEBI:16720 name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:11468 alt_id: CHEBI:11469 alt_id: CHEBI:19416 alt_id: CHEBI:980 def: "A glucosylglycerol phosphate consisting of glycerol having a beta-D-glucosyl residue at the 2-position and a phosphate group at the 1-position." [] synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-VMQOHUEUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10517 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57874 is_a: CHEBI:24286 [Term] id: CHEBI:3121 name: bis(glycerophospho)glycerol def: "A glycerol phosphate that consists of a linear array of three glycerol units connected by phosphodiester linkages." [] synonym: "bis(2,3-dihydroxypropyl) 2-hydroxypropane-1,3-diyl bis[hydrogen (phosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H22O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=RCBRFGAYXGRKBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1917002 "Reaxys Registry Number" xref: Beilstein:1917002 "Beilstein Registry Number" is_a: CHEBI:26707 [Term] id: CHEBI:37528 name: sn-glycerol 1-phosphates is_a: CHEBI:26707 [Term] id: CHEBI:16221 name: sn-glycerol 1-phosphate alt_id: CHEBI:12844 alt_id: CHEBI:39668 alt_id: CHEBI:26703 alt_id: CHEBI:26702 alt_id: CHEBI:5450 def: "An optically active glycerol 1-phosphate having (S)-configuration." [] synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "L-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "SN-GLYCEROL-1-PHOSPHATE" RELATED [PDBeChem:] synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723976 "Beilstein Registry Number" xref: KEGG COMPOUND:5746-57-6 "CAS Registry Number" xref: MetaCyc:SN-GLYCEROL-1-PHOSPHATE "MetaCyc" xref: Reaxys:1723976 "Reaxys Registry Number" xref: PDBeChem:1GP "PDBeChem" xref: KEGG COMPOUND:C00623 "KEGG COMPOUND" is_a: CHEBI:37528 relationship: is_enantiomer_of CHEBI:15978 is_a: CHEBI:14336 relationship: is_conjugate_acid_of CHEBI:57685 [Term] id: CHEBI:15943 name: poly(glycerol phosphate) macromolecule alt_id: CHEBI:26170 alt_id: CHEBI:284 alt_id: CHEBI:11109 alt_id: CHEBI:14848 def: "A homopolymer macromolecule consisting of repeating glycerol-1-phosphate units." [] synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly[oxy(2-hydroxypropane-1,3-diyl)oxy(hydroxyphosphoryl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyglycerolphosphate" RELATED [ChemIDplus:] synonym: "poly(glycerol phosphate)" RELATED [ChEBI:] synonym: "Poly(grop)" RELATED [ChemIDplus:] synonym: "poly(glycerol phosphate)s" RELATED [ChEBI:] synonym: "(Glycerophosphate)n+1" RELATED [KEGG COMPOUND:] synonym: "(Glycerophosphate)n" RELATED [KEGG COMPOUND:] synonym: "Poly(glycerol phosphate)" RELATED [KEGG COMPOUND:] synonym: "(C6H14O11P2)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:52007-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C02768 "KEGG COMPOUND" is_a: CHEBI:26707 is_a: CHEBI:37997 relationship: is_conjugate_acid_of CHEBI:57577 [Term] id: CHEBI:27602 name: O-alpha-D-glucosyl poly(glycerol phosphate) macromolecule alt_id: CHEBI:10252 alt_id: CHEBI:12324 alt_id: CHEBI:22395 def: "A poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units." [] synonym: "O-alpha-D-glucosyl poly(glycerol phosphate)" RELATED [ChEBI:] synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly{oxy[2-(beta-D-glucopyranosyloxy)propane-1,3-diyl]oxy(hydroxyphosphoryl)}" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucosylpoly(glycerol phosphate)" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7?,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVGGAOGCVJSXBB-XMDCDNQBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04508 "KEGG COMPOUND" is_a: CHEBI:15943 is_a: CHEBI:53590 [Term] id: CHEBI:61421 name: O-alpha-D-glucosyl poly(glycerol phosphate) polymer def: "A glycopolymer, composed of O-alpha-D-glucosyl poly(glycerol phosphate) macrmolecules." [] synonym: "alpha-D-glucosylpoly(glycerol phosphate)" RELATED [ChEBI:] synonym: "alpha-D-Glucosylpoly(glycerol phosphate)" RELATED [ChEBI:] synonym: "O-alpha-D-glucosyl poly(glycerol phosphate)" RELATED [ChEBI:] synonym: "alpha-D-glucosyl-poly(glycerol phosphate)" RELATED [ChEBI:] is_a: CHEBI:61420 relationship: has_part CHEBI:27602 [Term] id: CHEBI:60096 name: poly(glycerol phosphate) def: "Poly(glycerol phosphate) is a homopolymer, composed of poly(glycerol phosphate) macromolecules." [] is_a: CHEBI:60029 relationship: has_part CHEBI:15943 [Term] id: CHEBI:24232 name: geranylgeranylglycerol 1-phosphate synonym: "geranylgeranylglycerol 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:36571 is_a: CHEBI:26707 [Term] id: CHEBI:16266 name: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate alt_id: CHEBI:11416 alt_id: CHEBI:871 alt_id: CHEBI:19305 def: "A geranylgeranylglycerol 1-phosphate that has formula C43H73O6P." [] synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [UniProt:] synonym: "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C43H73O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-RQZHECMVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04638 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57707 is_a: CHEBI:24232 [Term] id: CHEBI:50725 name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate def: "The 2,3-bis-O-(geranylgeranyl)- derivative of sn-glycerol 1-phosphate." [] synonym: "(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:] synonym: "C43H73O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-MVFIEKMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6168771 "Beilstein Registry Number" is_a: CHEBI:16266 relationship: is_conjugate_acid_of CHEBI:58837 [Term] id: CHEBI:50726 name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol def: "A nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage." [] synonym: "CDP-2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:] synonym: "5'-O-[{[{[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H85N3O13P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCAZOLWWPLSROK-DXHGDTBASA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17239 relationship: has_functional_parent CHEBI:50725 relationship: is_conjugate_acid_of CHEBI:58838 is_a: CHEBI:47784 [Term] id: CHEBI:48869 name: 3-O-(geranylgeranyl)glycerol 1-phosphate def: "A geranylgeranylglycerol 1-phosphate that has formula C23H41O6P." [] synonym: "2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-FLPKSHQQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24232 [Term] id: CHEBI:48868 name: sn-1-O-(geranylgeranyl)glycerol 3-phosphate def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." [] synonym: "(2R)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-IGQSPZABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10308191 "Beilstein Registry Number" is_a: CHEBI:48869 relationship: is_enantiomer_of CHEBI:16206 [Term] id: CHEBI:16206 name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate alt_id: CHEBI:12845 alt_id: CHEBI:10644 alt_id: CHEBI:12846 alt_id: CHEBI:26694 def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." [] synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C23H41O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-UAQSTNRTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04590 "KEGG COMPOUND" xref: Beilstein:6156507 "Beilstein Registry Number" is_a: CHEBI:48869 relationship: is_enantiomer_of CHEBI:48868 relationship: is_conjugate_acid_of CHEBI:57677 [Term] id: CHEBI:16597 name: glycerol 1,2-cyclic phosphate alt_id: CHEBI:24352 alt_id: CHEBI:14335 alt_id: CHEBI:5449 def: "The 1,2-cyclic phosphate derived from glycerol." [] synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1COP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=PXLGNXWMKNZOAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:26707 relationship: is_conjugate_acid_of CHEBI:57831 [Term] id: CHEBI:16890 name: glycerol monophosphate alt_id: CHEBI:10649 alt_id: CHEBI:35141 alt_id: CHEBI:12849 alt_id: CHEBI:35772 synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "sn-Glyceryl phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:27082-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C03189 "KEGG COMPOUND" is_a: CHEBI:26707 [Term] id: CHEBI:17270 name: glycerol 2-phosphate alt_id: CHEBI:26704 alt_id: CHEBI:42620 alt_id: CHEBI:5451 alt_id: CHEBI:14337 def: "A glycerol monophosphate having the phosphate group at the 2-position." [] synonym: "glycerol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-propanetriol, 2-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1,3-hydroxy-2-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "beta-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE" RELATED [PDBeChem:] synonym: "Glycerol 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:795253 "ChEMBL COMPOUND" xref: CiteXplore:6083437 "PubMed citation" xref: ChemIDplus:17181-54-3 "CAS Registry Number" xref: PDBeChem:G2H "PDBeChem" xref: KEGG COMPOUND:C02979 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58083 is_a: CHEBI:16890 [Term] id: CHEBI:14336 name: glycerol 1-phosphate def: "A glycerol monophosphate having the phosphate group located at position 1." [] synonym: "3-glycerophosphate" RELATED [ChemIDplus:] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "PG" RELATED [ChEBI:] synonym: "alpha-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1-glycerophosphate" RELATED [ChemIDplus:] synonym: "glycerol alpha-phosphate" RELATED [ChemIDplus:] synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-phosphoglycerol" RELATED [ChemIDplus:] synonym: "1-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "1-phosphoglycerol" RELATED [ChEBI:] synonym: "C3H9O6P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-03-4 "CAS Registry Number" xref: Wikipedia:Glycerol_1-phosphate "Wikipedia" xref: CiteXplore:1694860 "PubMed citation" xref: ChEMBL:341014 "ChEMBL COMPOUND" xref: CiteXplore:6083437 "PubMed citation" xref: Reaxys:1723974 "Reaxys Registry Number" is_a: CHEBI:16890 relationship: is_conjugate_acid_of CHEBI:231935 [Term] id: CHEBI:52568 name: alk-1-enyl-2-lyso-glycerophosphate def: "A glycerol-1-phosphate compound having an alk-1-enyl substituent at the 3-position." [] synonym: "alk-1-enyl-2-lyso-glycerophosphates" RELATED [ChEBI:] synonym: "C5H8O6PR3" RELATED FORMULA [ChEBI:] synonym: "OC(CO\\C([*])=C(\\[*])[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:14336 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:37739 [Term] id: CHEBI:52567 name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate def: "An sn-glycerol-3-phosphate compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "plasmanate" RELATED [ChEBI:] synonym: "C6H7O7PR4" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:14336 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:37739 [Term] id: CHEBI:55491 name: glycerol 1-phosphodiester def: "A monoester of glycerophosphoric acid where R is an organyl group." [] synonym: "glycerophosphodiester" RELATED [ChEBI:] synonym: "glycerol 1-phosphodiesters" RELATED [ChEBI:] synonym: "glycerophosphodiesters" RELATED [ChEBI:] synonym: "glycerol-1-phosphodiester" RELATED [ChEBI:] synonym: "glycerol-1-phosphodiesters" RELATED [ChEBI:] synonym: "C3H8O6PR" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:14336 [Term] id: CHEBI:16961 name: monoacylglycerol phosphate alt_id: CHEBI:36570 alt_id: CHEBI:6606 alt_id: CHEBI:14542 def: "Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid." [] synonym: "lysophospholipids" RELATED [ChEBI:] synonym: "monoacylglycerol phosphates" RELATED [ChEBI:] synonym: "Lysophospholipid" RELATED [KEGG COMPOUND:] is_a: CHEBI:26707 is_a: CHEBI:37739 [Term] id: CHEBI:62838 name: 1-oleoyl-sn-glycerol 2,3-cyclic phosphate def: "A 1-acyl-sn-glycerol 2,3-cyclic phosphate having oleoyl as the 1-O-acyl group." [] synonym: "1-oleyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:] synonym: "1-oleoyl-cyclic phosphatidic acid" RELATED [LIPID MAPS:] synonym: "[(4R)-2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]methyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(9Z-octadecenoyl)-sn-glycero-2,3-cyclic phosphate" RELATED [LIPID MAPS:] synonym: "CPA(18:1(9Z))" RELATED [LIPID MAPS:] synonym: "1-O-oleoyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:] synonym: "1-O-oleyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:] synonym: "cLPA(18:1)" RELATED [LIPID MAPS:] synonym: "C21H39O6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUUIRLHAEZAVCP-GDCKJWNLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP00000056 "LIPID MAPS instance" xref: CiteXplore:21392506 "PubMed citation" is_a: CHEBI:16961 is_a: CHEBI:62839 [Term] id: CHEBI:62839 name: 1-acyl-sn-glycerol 2,3-cyclic phosphate def: "A monoacylglycerol phosphate that consists of sn-glycerol 2,3-cyclic phosphate bearing an acyl group at position 1." [] synonym: "1-acyl-sn-glycerol 2,3-cyclic phosphates" RELATED [ChEBI:] synonym: "1-O-acyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:] synonym: "1-O-acyl-sn-glycerol 2,3-cyclic phosphates" RELATED [ChEBI:] synonym: "C4H6O6PR" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)OC[C@@H](COC([*])=O)O1" RELATED SMILES [ChEBI:] is_a: CHEBI:16961 [Term] id: CHEBI:64023 name: 1-palmitoylglycerol 3-phosphate def: "A monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3." [] synonym: "C19H39O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=YNDYKPRNFWPPFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:780010 "ChEMBL COMPOUND" is_a: CHEBI:16961 relationship: is_conjugate_acid_of CHEBI:63582 [Term] id: CHEBI:22300 name: aldonic acid phosphate def: "An aldonic acid in which at least one of the hydroxy groups has been phosphorylated." [] synonym: "aldonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:35184 name: gluconic acid phosphate alt_id: CHEBI:33850 alt_id: CHEBI:24264 synonym: "gluconic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22300 [Term] id: CHEBI:48928 name: 6-phospho-D-gluconic acid alt_id: CHEBI:2231 alt_id: CHEBI:40282 alt_id: CHEBI:33851 def: "A gluconic acid phosphate having the phosphate group at the 6-position." [] synonym: "6-O-phosphono-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:792863 "ChEMBL COMPOUND" xref: ChemIDplus:921-62-0 "CAS Registry Number" xref: Beilstein:1729373 "Beilstein Registry Number" xref: KEGG COMPOUND:C00345 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58759 is_a: CHEBI:35184 relationship: is_conjugate_acid_of CHEBI:16863 [Term] id: CHEBI:24346 name: glyceric acid phosphate def: "An aldonic acid phosphate where the aldonic acid is glyceric acid." [] synonym: "glycerophosphate" RELATED [ChEBI:] synonym: "glyceric acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22300 [Term] id: CHEBI:22902 name: bisphosphoglyceric acid def: "A glyceric acid phosphate in which both of the hydroxy groups have been phosphorylated." [] synonym: "bisphosphoglyceric acid" EXACT [ChEBI:] synonym: "bisphosphoglyceric acids" RELATED [ChEBI:] is_a: CHEBI:24346 [Term] id: CHEBI:28907 name: 2,3-bisphosphoglyceric acid alt_id: CHEBI:19325 alt_id: CHEBI:873 alt_id: CHEBI:19307 def: "A bisphosphoglyceric acid that has formula C3H8O10P2." [] synonym: "2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:341273 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:33508 is_a: CHEBI:63455 relationship: is_conjugate_acid_of CHEBI:19324 is_a: CHEBI:22902 [Term] id: CHEBI:17720 name: 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:872 alt_id: CHEBI:11417 alt_id: CHEBI:19306 def: "A 2,3-bisphosphoglyceric acid that has formula C3H8O10P2." [] synonym: "(2R)-2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Disphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "DPG" RELATED [KEGG COMPOUND:] synonym: "D-Greenwald ester" RELATED [KEGG COMPOUND:] synonym: "2,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2,3-bisphospho-D-glyceric acid" EXACT [UniProt:] synonym: "2,3-disphospho-D-glycerate" RELATED [ChEBI:] synonym: "2,3-bisphospho-D-glycerate" RELATED [ChEBI:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01159 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 relationship: is_conjugate_acid_of CHEBI:58248 is_a: CHEBI:28907 [Term] id: CHEBI:28699 name: cyclic 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:23442 alt_id: CHEBI:3989 def: "A bisphosphoglyceric acid that has formula C3H6O9P2." [] synonym: "(6R)-2,4-dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclic-2,3-diphosphoglycerate" RELATED [ChemIDplus:] synonym: "2,3-Cpp" RELATED [ChemIDplus:] synonym: "2,3-Cyclopyrophosphoglycerate" RELATED [ChemIDplus:] synonym: "Cycl dpg" RELATED [ChemIDplus:] synonym: "Cyclic 2,3-diphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic 2,3-bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic glycerate-2,3P2" RELATED [KEGG COMPOUND:] synonym: "cDPG" RELATED [KEGG COMPOUND:] synonym: "C3H6O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZJOIILIPTVGFU-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88280-54-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:22902 [Term] id: CHEBI:25405 name: monophosphoglyceric acid def: "A glyceric acid phosphate in which only one of the hydroxy groups has been phosphorylated." [] synonym: "monophosphoglyceric acid" EXACT [ChEBI:] synonym: "monophosphoglyceric acids" RELATED [ChEBI:] is_a: CHEBI:24346 [Term] id: CHEBI:24344 name: 2-phosphoglyceric acid def: "A monophosphoglyceric acid having the phospho group at the 2-position." [] synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25405 relationship: has_functional_parent CHEBI:33508 is_a: CHEBI:63455 [Term] id: CHEBI:17835 name: 2-phospho-D-glyceric acid alt_id: CHEBI:1267 alt_id: CHEBI:12986 alt_id: CHEBI:11651 alt_id: CHEBI:21028 alt_id: CHEBI:39868 def: "2-Phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration." [] synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "D-Glycerate 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-glycerate 2-phosphate" RELATED [ChEBI:] synonym: "2-phospho-D-glycerate" RELATED [ChEBI:] synonym: "2-PHOSPHOGLYCERIC ACID" RELATED [PDBeChem:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 relationship: is_conjugate_acid_of CHEBI:58289 is_a: CHEBI:24344 [Term] id: CHEBI:17050 name: 3-phosphoglyceric acid alt_id: CHEBI:40016 alt_id: CHEBI:1659 alt_id: CHEBI:24345 alt_id: CHEBI:11882 def: "A monophosphoglyceric acid having the phospho group at the 3-position." [] synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "glycerate 3-phosphates" RELATED [ChEBI:] synonym: "3-phosphoglyceric acid" EXACT [UniProt:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:239699 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00597 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33508 relationship: is_conjugate_acid_of CHEBI:57998 is_a: CHEBI:63455 is_a: CHEBI:25405 [Term] id: CHEBI:17794 name: 3-phospho-D-glyceric acid alt_id: CHEBI:12987 alt_id: CHEBI:11880 alt_id: CHEBI:1657 alt_id: CHEBI:11879 alt_id: CHEBI:21029 def: "A 3-phosphoglyceric acid that has formula C3H7O7P." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "D-glycerate 3-phosphate" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:742102 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00197 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 relationship: is_conjugate_acid_of CHEBI:58272 is_a: CHEBI:17050 [Term] id: CHEBI:16351 name: 2-(alpha-D-mannosyl)-3-phosphoglyceric acid alt_id: CHEBI:11402 alt_id: CHEBI:11466 alt_id: CHEBI:977 def: "A is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position." [] synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-Mannosyl)-3-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H17O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-WEDYNZIRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11516 "KEGG COMPOUND" is_a: CHEBI:25405 relationship: is_conjugate_acid_of CHEBI:57744 [Term] id: CHEBI:16515 name: 3-ADP-glyceric acid alt_id: CHEBI:1434 alt_id: CHEBI:19937 alt_id: CHEBI:11733 def: "A nucleotide-aldonic acid that has formula C13H19N5O13P2." [] synonym: "adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(ADP)-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-ADP-glyceric acid" EXACT [UniProt:] synonym: "C13H19N5O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQTUURIRQYIT-NRJACJQQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02509 "KEGG COMPOUND" is_a: CHEBI:37398 relationship: is_conjugate_acid_of CHEBI:57800 is_a: CHEBI:25405 is_a: CHEBI:63455 [Term] id: CHEBI:18117 name: 3-ADP-2-phosphoglyceric acid alt_id: CHEBI:1433 alt_id: CHEBI:11732 alt_id: CHEBI:19936 def: "A 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety." [] synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(ADP)-2-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "3-ADP-2-phosphoglyceric acid" EXACT [UniProt:] synonym: "C13H20N5O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEVPPRBJBZTAF-MDSCUQPFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33508 relationship: is_conjugate_acid_of CHEBI:58381 is_a: CHEBI:63455 is_a: CHEBI:16515 [Term] id: CHEBI:37392 name: ribonic acid phosphate synonym: "ribonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22300 [Term] id: CHEBI:41351 name: 2-carboxy-D-arabinitol 1,5-bisphosphate alt_id: CHEBI:36556 alt_id: CHEBI:41348 def: "A ribonic acid phosphate that has formula C6H14O13P2." [] synonym: "2-carboxyarabinitol 1,5-biphosphate" RELATED [ChemIDplus:] synonym: "2-carboxy-D-arabinitol 1,5-diphosphate" RELATED [ChemIDplus:] synonym: "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxyarabinitol 1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "2-CARBOXYARABINITOL-1,5-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14O13P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHCSGCUQDMYAI-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27442-42-8 "CAS Registry Number" xref: Beilstein:7723528 "Beilstein Registry Number" xref: PDBeChem:CAP "PDBeChem" relationship: has_functional_parent CHEBI:17077 is_a: CHEBI:37392 relationship: has_functional_parent CHEBI:21077 [Term] id: CHEBI:17541 name: 2-carboxy-D-arabinitol 1-phosphate alt_id: CHEBI:11537 alt_id: CHEBI:1035 alt_id: CHEBI:19494 def: "A ribonic acid phosphate that has formula C6H13O10P." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-D-arabinitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O10P" RELATED FORMULA [ChEBI:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJTMIRNFEXKGMS-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:106777-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C04234 "KEGG COMPOUND" is_a: CHEBI:37392 relationship: has_functional_parent CHEBI:21077 relationship: is_conjugate_acid_of CHEBI:58185 [Term] id: CHEBI:49062 name: tetronic acid phosphate is_a: CHEBI:22300 [Term] id: CHEBI:37653 name: phosphoerythronic acid synonym: "O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:37654 is_a: CHEBI:49062 [Term] id: CHEBI:1656 name: 3-phospho-D-erythronic acid def: "A phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3." [] synonym: "(2R,3R)-2,4-dihydroxy-3-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phospho-D-erythronate" RELATED [KEGG COMPOUND:] synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMVHVKHUWLAUNF-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03356 "KEGG COMPOUND" xref: Reaxys:1968378 "Reaxys Registry Number" is_a: CHEBI:37653 relationship: has_functional_parent CHEBI:37655 [Term] id: CHEBI:49055 name: 4-phosphoerythronic acid synonym: "4-O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:37653 [Term] id: CHEBI:49003 name: 4-phospho-D-erythronic acid alt_id: CHEBI:1924 alt_id: CHEBI:41926 def: "The D-enantiomer of 4-phosphoerythronic acid." [] synonym: "4-O-phosphono-D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Phospho-D-erythronate" RELATED [KEGG COMPOUND:] synonym: "4-PHOSPHO-D-ERYTHRONATE" RELATED [PDBeChem:] synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:742484 "ChEMBL COMPOUND" xref: Beilstein:1878433 "Beilstein Registry Number" xref: KEGG COMPOUND:C03393 "KEGG COMPOUND" xref: PDBeChem:DEZ "PDBeChem" is_a: CHEBI:49055 relationship: is_enantiomer_of CHEBI:49056 relationship: is_conjugate_acid_of CHEBI:58766 relationship: has_functional_parent CHEBI:37655 [Term] id: CHEBI:49056 name: 4-phospho-L-erythronic acid def: "A 4-phosphoerythronic acid that has formula C4H9O8P." [] synonym: "4-O-phosphono-L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49055 relationship: is_enantiomer_of CHEBI:49003 relationship: has_functional_parent CHEBI:49058 [Term] id: CHEBI:49065 name: phosphothreonic acid is_a: CHEBI:49062 [Term] id: CHEBI:49064 name: 4-phosphothreonic acid is_a: CHEBI:49065 [Term] id: CHEBI:41917 name: 4-phospho-L-threonic acid def: "A 4-phosphothreonic acid that has formula C4H9O8P." [] synonym: "(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DER "PDBeChem" relationship: has_functional_parent CHEBI:15908 is_a: CHEBI:49064 relationship: is_enantiomer_of CHEBI:49069 [Term] id: CHEBI:49069 name: 4-phospho-D-threonic acid def: "A 4-phosphothreonic acid that has formula C4H9O8P." [] synonym: "4-O-phosphono-D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10165248 "Beilstein Registry Number" is_a: CHEBI:49064 relationship: is_enantiomer_of CHEBI:41917 [Term] id: CHEBI:23843 name: disaccharide phosphate synonym: "disaccharide phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 is_a: CHEBI:63353 [Term] id: CHEBI:25004 name: lactose phosphate synonym: "lactose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 [Term] id: CHEBI:28339 name: lactose 6-phosphate alt_id: CHEBI:25003 alt_id: CHEBI:6354 relationship: has_functional_parent CHEBI:17716 is_a: CHEBI:25004 [Term] id: CHEBI:25143 name: maltose phosphate synonym: "maltose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 [Term] id: CHEBI:15703 name: maltose 6'-phosphate alt_id: CHEBI:25142 alt_id: CHEBI:6670 alt_id: CHEBI:6669 alt_id: CHEBI:14569 def: "A maltose phosphate having the phosphate group placed at the 6'-position." [] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltose 6'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-ASMJPISFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02995 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17306 relationship: is_conjugate_acid_of CHEBI:57478 is_a: CHEBI:25143 [Term] id: CHEBI:63592 name: maltose 1-phosphate def: "A maltose phosphate having the phosphate group located at the 1-position." [] synonym: "Maltose-1-phosphate" RELATED [ChemIDplus:] synonym: "alpha-maltose 1-phosphate" RELATED [ChEBI:] synonym: "Malt1P" RELATED [ChemIDplus:] synonym: "Maltose, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRKQBSISJQUWFI-QUYVBRFLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:98434 "Reaxys Registry Number" xref: CiteXplore:8476068 "PubMed citation" xref: ChemIDplus:15896-49-8 "CAS Registry Number" xref: CiteXplore:20507595 "PubMed citation" is_a: CHEBI:25143 relationship: is_conjugate_acid_of CHEBI:63576 [Term] id: CHEBI:17888 name: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose alt_id: CHEBI:12230 alt_id: CHEBI:20755 def: "A disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position." [] synonym: "cellobiose monophosphate" RELATED [ChEBI:] synonym: "6'-O-phosphonocellobiose" RELATED [ChEBI:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6'-phosphocellobiose" RELATED [ChEBI:] synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "6-phospho-beta-D-glucoside-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "6-phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-CUHNMECISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10613051 "Beilstein Registry Number" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:17057 relationship: is_conjugate_acid_of CHEBI:58312 [Term] id: CHEBI:2233 name: 6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose def: "A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose that has formula C12H23O14P." [] synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-QRZGKKJRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04534 "KEGG COMPOUND" is_a: CHEBI:17888 relationship: has_functional_parent CHEBI:36217 [Term] id: CHEBI:16308 name: sucrose 6(F)-phosphate alt_id: CHEBI:15129 alt_id: CHEBI:15130 alt_id: CHEBI:26813 alt_id: CHEBI:9315 def: "A disaccharide phosphate that has formula C12H23O14P." [] synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sucrose 6(F)-phosphate" EXACT [UniProt:] synonym: "sugar 1-phosphate" RELATED [ChEBI:] synonym: "Sucrose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sucrose 6F-phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJTTXANTBQDXME-UGDNZRGBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02591 "KEGG COMPOUND" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:17992 relationship: is_conjugate_acid_of CHEBI:57723 [Term] id: CHEBI:27084 name: trehalose phosphate synonym: "trehalose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate alt_id: CHEBI:15252 alt_id: CHEBI:12285 alt_id: CHEBI:22364 alt_id: CHEBI:10201 def: "A trehalose phosphate that has formula C12H23O14P." [] synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:59815 "Beilstein Registry Number" xref: ChemIDplus:4484-88-2 "CAS Registry Number" xref: KEGG COMPOUND:4484-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C00689 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16551 relationship: is_conjugate_acid_of CHEBI:58429 is_a: CHEBI:27084 [Term] id: CHEBI:51834 name: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate def: "A disaccharide phosphate that has formula C12H23O14P." [] synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside 6(F)-phosphate" RELATED [IUBMB:] synonym: "mannosylfructose 6(F)-phosphate" RELATED [ChEBI:] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "mannosucrose 6(F)-phosphate" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJTTXANTBQDXME-VJRJJCRKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:51833 relationship: is_conjugate_acid_of CHEBI:58870 [Term] id: CHEBI:59614 name: 6P-beta-D-Galp-(1->4)-alpha-D-Manp def: "A disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "PO4-6-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] synonym: "6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6P-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "4-O-(6-O-phosphono-beta-D-galactopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-LVIVMJSQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:23843 relationship: has_role CHEBI:53000 is_a: CHEBI:63362 [Term] id: CHEBI:62159 name: alpha-L-Rhap-(1->4)-D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp def: "A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage." [] synonym: "alpha-L-Rha-(1->4)-D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:] synonym: "C23H43O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H43O22P/c1-6-11(28)15(32)17(34)22(40-6)43-10(12(29)7(27)2-24)5-39-46(37,38)45-20-16(33)13(30)8(3-25)42-23(20)44-19-14(31)9(4-26)41-21(36)18(19)35/h6-36H,2-5H2,1H3,(H,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEBZACVKAFSKHN-BSGGIWPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11159969 "PubMed citation" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:15963 [Term] id: CHEBI:62161 name: D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp def: "A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage." [] synonym: "D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:] synonym: "D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc" RELATED [ChEBI:] synonym: "D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C17H33O18P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H33O18P/c18-1-5(21)9(23)6(22)4-31-36(29,30)35-15-12(26)10(24)7(2-19)33-17(15)34-14-11(25)8(3-20)32-16(28)13(14)27/h5-28H,1-4H2,(H,29,30)/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJMSDWGWUSOBEC-SSPSNVBVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11159969 "PubMed citation" is_a: CHEBI:23843 is_a: CHEBI:15963 [Term] id: CHEBI:64897 name: diacetylchitobiose-6'-phosphate def: "A disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "C16H29N2O14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYKNQNQCPWDNAK-CBTAGEKQSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:DIACETYLCHITOBIOSE-6-PHOSPHATE "MetaCyc" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:50675 relationship: is_conjugate_acid_of CHEBI:64883 [Term] id: CHEBI:33447 name: phospho sugar alt_id: CHEBI:9320 alt_id: CHEBI:15132 alt_id: CHEBI:26086 alt_id: CHEBI:25406 def: "Any monosaccharide containing an alcoholic hydroxy group esterified with phosphoric acid." [] synonym: "phospho sugars" RELATED [ChEBI:] synonym: "phosphosugars" RELATED [ChEBI:] synonym: "phosphorylated sugar" RELATED [ChEBI:] synonym: "phospho sugar" EXACT [ChEBI:] synonym: "phosphorylated sugars" RELATED [ChEBI:] synonym: "phosphosugar" RELATED [ChEBI:] synonym: "sugar phosphate" RELATED [UniProt:] synonym: "monosaccharide phosphates" RELATED [ChEBI:] synonym: "monosaccharide phosphates" RELATED [ChEBI:] xref: CiteXplore:18186488 "PubMed citation" xref: KEGG COMPOUND:C00934 "KEGG COMPOUND" is_a: CHEBI:63367 is_a: CHEBI:26816 [Term] id: CHEBI:22529 name: amino sugar phosphate synonym: "amino sugar phosphates" RELATED [ChEBI:] synonym: "amino sugar phosphate" EXACT [ChEBI:] is_a: CHEBI:28963 is_a: CHEBI:33447 [Term] id: CHEBI:24584 name: hexosamine phosphate synonym: "hexosamine phosphates" RELATED [ChEBI:] synonym: "hexosamine phosphate" EXACT [ChEBI:] is_a: CHEBI:22529 [Term] id: CHEBI:24154 name: galactosamine phosphate synonym: "galactosamine phosphates" RELATED [ChEBI:] synonym: "galactosamine phosphate" EXACT [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:28207 name: D-galactosamine 1-phosphate alt_id: CHEBI:20952 alt_id: CHEBI:4136 def: "A galactosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "Galn-1-P" RELATED [ChemIDplus:] synonym: "D-Galactosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26401-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C03783 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:55404 name: N-acetyl-D-galactosamine 1-phosphate def: "A D-galactosamine 1-phosphate compound having an N-acetyl substituent." [] synonym: "2-acetamido-2-deoxy-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10280502 "Beilstein Registry Number" is_a: CHEBI:28207 [Term] id: CHEBI:44313 name: N-acetyl-alpha-D-galactosamine 1-phosphate def: "The alpha-anomer of N-acetyl-D-galactosamine 1-phosphate." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE" EXACT [PDBeChem:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1352736 "Beilstein Registry Number" xref: PDBeChem:NG1 "PDBeChem" is_a: CHEBI:55404 relationship: is_conjugate_acid_of CHEBI:61970 [Term] id: CHEBI:55405 name: N-acetyl-beta-D-galactosamine 1-phosphate def: "The beta-anomer of N-acetyl-D-galactosamine 1-phosphate." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-CBQIKETKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:55404 [Term] id: CHEBI:18232 name: D-galactosamine 6-phosphate alt_id: CHEBI:20953 alt_id: CHEBI:4137 alt_id: CHEBI:12934 def: "A galactosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-6-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-galactosamine 6-phosphate" EXACT [UniProt:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06377 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:18207 name: N-acetyl-D-galactosamine 6-phosphate alt_id: CHEBI:21503 alt_id: CHEBI:12451 alt_id: CHEBI:7111 def: "A galactosamine phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-galactosamine 6-phosphate" EXACT [UniProt:] synonym: "N-Acetyl-D-galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06376 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:27756 name: N-acetyl-D-galactosaminyl undecaprenyl diphosphate alt_id: CHEBI:21515 alt_id: CHEBI:7121 is_a: CHEBI:26185 is_a: CHEBI:24154 [Term] id: CHEBI:24269 name: glucosamine phosphate synonym: "glucosamine phosphates" RELATED [ChEBI:] synonym: "glucosamine phosphate" EXACT [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:27625 name: alpha-D-glucosamine 1-phosphate alt_id: CHEBI:12316 alt_id: CHEBI:4163 alt_id: CHEBI:42868 alt_id: CHEBI:20994 def: "A glucosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "GLUCOSAMINE 1-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-QZABAPFNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06156 "KEGG COMPOUND" xref: PDBeChem:GP1 "PDBeChem" xref: Beilstein:22947 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:44678 relationship: is_conjugate_acid_of CHEBI:58516 is_a: CHEBI:24269 [Term] id: CHEBI:16446 name: N-acetyl-alpha-D-glucosamine 1-phosphate alt_id: CHEBI:12443 alt_id: CHEBI:7163 alt_id: CHEBI:12542 alt_id: CHEBI:21573 alt_id: CHEBI:42925 def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre." [] synonym: "alpha-GlcNAc-(1->O)PO3H2" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "GlcNAc1alpha-phosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GlcNAc-1-P" RELATED [ChEBI:] synonym: "1-(N-acetyl-alpha-D-glucosamine) phosphate" RELATED [ChEBI:] synonym: "2-N-acetylglucosamine 1-phosphate" RELATED [ChEBI:] synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChEBI:] synonym: "N-Acetyl-alpha-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [ChEBI:] synonym: "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" RELATED [PDBeChem:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626405 "PubMed citation" xref: Reaxys:39843 "Reaxys Registry Number" xref: KEGG COMPOUND:C04501 "KEGG COMPOUND" xref: Beilstein:39843 "Beilstein Registry Number" xref: PDBeChem:GN1 "PDBeChem" is_a: CHEBI:7125 relationship: has_functional_parent CHEBI:27625 [Term] id: CHEBI:21637 name: N-acyl-D-glucosamine phosphate synonym: "N-acyl-D-glucosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:24269 [Term] id: CHEBI:21634 name: N-acyl-D-glucosamine 1,6-bisphosphate synonym: "N-acyl-D-glucosamine 1,6-bisphosphates" RELATED [ChEBI:] synonym: "N-acyl-D-glucosamine 1,6-bisphosphate" EXACT [ChEBI:] is_a: CHEBI:21637 [Term] id: CHEBI:27465 name: N-acetyl-D-glucosamine 1,6-bisphosphate alt_id: CHEBI:21518 alt_id: CHEBI:7124 def: "A N-acyl-D-glucosamine 1,6-bisphosphate that has formula C8H17NO12P2." [] synonym: "2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-glucosamine 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C8H17NO12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYIPZVSBSKNQR-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04461 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:21634 [Term] id: CHEBI:21635 name: N-acyl-D-glucosamine 1-phosphate synonym: "N-acyl-D-glucosamine 1-phosphates" RELATED [ChEBI:] synonym: "N-acyl-D-glucosamine 1-phosphate" EXACT [ChEBI:] is_a: CHEBI:21637 [Term] id: CHEBI:16942 name: lipid X alt_id: CHEBI:11413 alt_id: CHEBI:870 alt_id: CHEBI:19303 def: "An N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position." [] synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipid X" EXACT [KEGG COMPOUND:] synonym: "2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C34H66NO12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEHQDWUWJVPREQ-XQJZMFRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4629355 "Beilstein Registry Number" xref: LIPID MAPS:LMSL01020001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04824 "KEGG COMPOUND" xref: ChemIDplus:86559-73-1 "CAS Registry Number" is_a: CHEBI:21635 relationship: is_conjugate_acid_of CHEBI:57957 [Term] id: CHEBI:16511 name: N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol alt_id: CHEBI:12570 alt_id: CHEBI:7137 alt_id: CHEBI:21536 def: "A polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment." [] synonym: "2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "N-Acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C63H105NO12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEVJGTXBHJNFAZ-PSDVTIBRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1419042 "Beilstein Registry Number" xref: KEGG COMPOUND:C01289 "KEGG COMPOUND" is_a: CHEBI:26185 is_a: CHEBI:21635 relationship: is_conjugate_acid_of CHEBI:60047 [Term] id: CHEBI:62958 name: N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol def: "A polyprenyl glycosyl diphosphate having N-acetyl-alpha-D-glucosamine as the glycosyl fragment." [] synonym: "2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol" RELATED [ChEBI:] synonym: "C63H105NO12P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEVJGTXBHJNFAZ-JXCMATCVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16511 relationship: is_conjugate_acid_of CHEBI:62959 [Term] id: CHEBI:17911 name: (N-acetyl-D-glucosaminyl)phospho-D-mannose alt_id: CHEBI:21533 alt_id: CHEBI:6609 alt_id: CHEBI:14543 is_a: CHEBI:21635 is_a: CHEBI:21060 [Term] id: CHEBI:21519 name: N-acetyl-D-glucosamine 1-phosphate is_a: CHEBI:21635 [Term] id: CHEBI:7125 name: 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate def: "A N-acetyl-D-glucosamine 1-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChemIDplus:] synonym: "N-Acetyl-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04256 "KEGG COMPOUND" xref: Beilstein:8433854 "Beilstein Registry Number" xref: ChemIDplus:6866-69-9 "CAS Registry Number" is_a: CHEBI:21519 [Term] id: CHEBI:47984 name: N-acetyl-beta-D-glucosamine 1-phosphate def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-PVFLNQBWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1352735 "Beilstein Registry Number" is_a: CHEBI:7125 [Term] id: CHEBI:15993 name: N-acyl-D-glucosamine 6-phosphate alt_id: CHEBI:7227 alt_id: CHEBI:12477 alt_id: CHEBI:21636 def: "An N-acyl-D-glucosamine phosphate having the phosphate group placed at the 6-position." [] synonym: "N-acyl-D-glucosamine 6-phosphates" RELATED [ChEBI:] synonym: "N-Acyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04136 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57599 is_a: CHEBI:21637 [Term] id: CHEBI:15784 name: N-acetyl-D-glucosamine 6-phosphate alt_id: CHEBI:12564 alt_id: CHEBI:7127 alt_id: CHEBI:21521 alt_id: CHEBI:12456 def: "The N-acetyl derivative of D-glucosamine 6-phosphate." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [ChEBI:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17315 relationship: is_conjugate_acid_of CHEBI:57513 is_a: CHEBI:15993 [Term] id: CHEBI:50565 name: N-acetyl-beta-D-glucosamine 6-phosphate def: "A N-acetyl-D-glucosamine 6-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4524841 "Beilstein Registry Number" is_a: CHEBI:15784 relationship: is_conjugate_acid_of CHEBI:58826 [Term] id: CHEBI:12962 name: D-glucosamine 6-phosphate synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:24269 [Term] id: CHEBI:47987 name: 2-amino-2-deoxy-D-glucopyranose 6-phosphate def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2334881 "Beilstein Registry Number" is_a: CHEBI:12962 relationship: is_conjugate_acid_of CHEBI:58725 [Term] id: CHEBI:15873 name: alpha-D-glucosamine 6-phosphate alt_id: CHEBI:12317 alt_id: CHEBI:42901 alt_id: CHEBI:4164 def: "A 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucosamine 6-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "alpha-D-glucosamine 6-phosphate" EXACT [UniProt:] synonym: "GLUCOSAMINE 6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GLP "PDBeChem" xref: KEGG COMPOUND:C00352 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44678 is_a: CHEBI:47987 [Term] id: CHEBI:20995 name: aldehydo-D-glucosamine 6-phosphate def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-glucosamine-6-phosphate" RELATED [ChemIDplus:] synonym: "2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEJSSXDYDSUOOZ-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728864 "Beilstein Registry Number" xref: ChemIDplus:3616-42-0 "CAS Registry Number" is_a: CHEBI:12962 relationship: has_functional_parent CHEBI:20993 [Term] id: CHEBI:25165 name: mannosamine phosphate synonym: "mannosamine phosphates" RELATED [ChEBI:] synonym: "mannosamine phosphate" EXACT [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:62170 name: N-acyl-D-mannosamine phosphate def: "Any mannosamine phosphate having D-configuration and carrying an N-acyl substituent." [] synonym: "N-acyl-D-mannosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:25165 [Term] id: CHEBI:62169 name: N-acyl-D-mannosamine 6-phosphate def: "An N-acyl-D-mannosamine phosphate having the phosphate group placed at the 6-position." [] synonym: "N-acyl-D-mannosamine 6-phosphates" RELATED [ChEBI:] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62170 [Term] id: CHEBI:62168 name: N-acetyl-D-mannosamine 6-phosphate def: "An N-acyl-D-mannosamine 6-phosphate having the N-acyl specified as acetyl." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-ZTVVOAFPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11270821 "PubMed citation" xref: Reaxys:7860293 "Reaxys Registry Number" is_a: CHEBI:62169 relationship: has_functional_parent CHEBI:27503 [Term] id: CHEBI:62165 name: N-acetyl-alpha-D-mannosamine 6-phosphate def: "An N-acetyl-D-mannosamine 6-phosphate having alpha-configuration at the anomeric centre." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62168 [Term] id: CHEBI:16173 name: aldehydo-N-acyl-D-mannosamine 6-phosphate alt_id: CHEBI:12584 alt_id: CHEBI:12480 alt_id: CHEBI:21642 alt_id: CHEBI:7230 synonym: "N-acyl-D-mannosamine 6-phosphates" RELATED [ChEBI:] synonym: "N-Acyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00686 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57666 is_a: CHEBI:62170 [Term] id: CHEBI:28273 name: aldehydo-N-acetyl-D-mannosamine 6-phosphate alt_id: CHEBI:21539 alt_id: CHEBI:7142 def: "An aldehydo-N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-Acetylmannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDSLHWJDSQGPEE-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27503 relationship: is_conjugate_acid_of CHEBI:58557 is_a: CHEBI:16173 [Term] id: CHEBI:27788 name: N-glycoloyl-D-mannosamine 6-phosphate alt_id: CHEBI:7289 alt_id: CHEBI:21723 def: "An aldehydo-N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO10P." [] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:] synonym: "N-Glycolyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKPOEZPMXKUZBS-YLRIPHBZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04336 "KEGG COMPOUND" is_a: CHEBI:16173 relationship: has_functional_parent CHEBI:27503 [Term] id: CHEBI:52079 name: N-acetyl-D-hexosamine 1-phosphate def: "A hexosamine phosphate having the phospho group at the 1-position." [] synonym: "2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-1-O-phosphonohexopyranose" RELATED [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24584 relationship: is_conjugate_acid_of CHEBI:58881 [Term] id: CHEBI:21662 name: N-acylneuraminic acid phosphate synonym: "N-acylneuraminate phosphate" RELATED [ChEBI:] synonym: "N-acylneuraminic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22529 [Term] id: CHEBI:15840 name: N-acylneuraminic acid 9-phosphate alt_id: CHEBI:21661 alt_id: CHEBI:12486 alt_id: CHEBI:7241 alt_id: CHEBI:12585 def: "An N-acylneuraminic acid phosphate having the phosphate group at the 9-position." [] synonym: "N-acylneuraminic acid 9-phosphate" EXACT [ChEBI:] synonym: "N-acylneuraminic acid 9-phosphates" RELATED [ChEBI:] synonym: "N-Acylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17NO12PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01200 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57537 is_a: CHEBI:21662 [Term] id: CHEBI:31748 name: kanosamine 6-phosphate relationship: has_functional_parent CHEBI:31747 is_a: CHEBI:22529 [Term] id: CHEBI:35131 name: aldose phosphate synonym: "aldose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:21037 name: aldohexose phosphate synonym: "aldohexose phosphate" EXACT [ChEBI:] synonym: "aldohexose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 is_a: CHEBI:47878 [Term] id: CHEBI:20902 name: allose phosphate synonym: "allose phosphate" EXACT [ChEBI:] synonym: "allose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:17942 name: D-allose 6-phosphate alt_id: CHEBI:4094 alt_id: CHEBI:20901 alt_id: CHEBI:12907 def: "An allose phosphate consisting of D-allose having a monophosphate group at the 6-position." [] synonym: "D-allose 6-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17393 relationship: is_conjugate_acid_of CHEBI:58328 is_a: CHEBI:20902 [Term] id: CHEBI:20960 name: galactose phosphate synonym: "galactose phosphate" EXACT [ChEBI:] synonym: "galactose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:37480 name: D-galactopyranose 1-phosphate alt_id: CHEBI:59011 alt_id: CHEBI:20957 alt_id: CHEBI:4140 def: "A D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position." [] synonym: "1-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6371662 "Reaxys Registry Number" xref: ChEMBL:741065 "ChEMBL COMPOUND" xref: Beilstein:6371662 "Beilstein Registry Number" xref: KEGG COMPOUND:C03384 "KEGG COMPOUND" xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17118 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:20960 [Term] id: CHEBI:17973 name: alpha-D-galactose 1-phosphate alt_id: CHEBI:22374 alt_id: CHEBI:12306 alt_id: CHEBI:10232 alt_id: CHEBI:12305 def: "A D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre." [] synonym: "Galactose-1-phosphate" RELATED [ChemIDplus:] synonym: "alpha-D-Galactopyranosyl phosphate" RELATED [HMDB:] synonym: "alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Galactopyranose, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "alpha-D-Galactosyl phosphate" RELATED [HMDB:] synonym: "alpha-D-Gal-1-P" RELATED [ChEBI:] synonym: "alpha-D-Galactose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-Galactopyranose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2255-14-3 "CAS Registry Number" xref: HMDB:HMDB00645 "HMDB" xref: Wikipedia:Galactose_1-phosphate "Wikipedia" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:87854 "Reaxys Registry Number" xref: MetaCyc:GALACTOSE-1P "MetaCyc" xref: KEGG COMPOUND:C00446 "KEGG COMPOUND" xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:28061 relationship: is_conjugate_acid_of CHEBI:58336 is_a: CHEBI:37480 is_a: CHEBI:16326 [Term] id: CHEBI:12937 name: D-galactose 6-phosphate synonym: "D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:20960 relationship: has_functional_parent CHEBI:17118 [Term] id: CHEBI:17733 name: aldehydo-D-galactose 6-phosphate alt_id: CHEBI:12231 alt_id: CHEBI:20752 alt_id: CHEBI:20958 def: "The ring-opened aldehydo-form of D-galactose 6-phosphate." [] synonym: "6-O-phosphono-D-galactose" RELATED [IUPAC:] synonym: "aldehydo-D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "galactose-6-phosphate" RELATED [ChemIDplus:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-KCDKBNATSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1728865 "Reaxys Registry Number" xref: ChemIDplus:6665-00-5 "CAS Registry Number" xref: Beilstein:1728865 "Beilstein Registry Number" xref: ChEBI:C01113 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17118 is_a: CHEBI:12937 relationship: is_conjugate_acid_of CHEBI:58255 relationship: has_role CHEBI:26619 [Term] id: CHEBI:4141 name: D-galactopyranose 6-phosphate def: "The pyranose form of D-galactose 6-phosphate." [] synonym: "D-Galactose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-D-galactose" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2056780 "Reaxys Registry Number" xref: Reaxys:33163-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C01113 "KEGG COMPOUND" xref: ChEMBL:741064 "ChEMBL COMPOUND" is_a: CHEBI:12937 is_a: CHEBI:61667 relationship: has_role CHEBI:26619 [Term] id: CHEBI:41076 name: beta-D-galactose 6-phosphate def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "beta-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "BETA-GALACTOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BGP "PDBeChem" is_a: CHEBI:4141 [Term] id: CHEBI:47944 name: alpha-D-galactose 6-phosphate def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2056782 "Beilstein Registry Number" is_a: CHEBI:4141 [Term] id: CHEBI:53025 name: L-galactose 1-phosphate def: "A galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position." [] synonym: "1-O-phosphono-L-galactopyranose" RELATED [IUPAC:] synonym: "L-galactopyranose-1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15550539 "PubMed citation" xref: CiteXplore:19339506 "PubMed citation" is_a: CHEBI:20960 relationship: has_functional_parent CHEBI:37619 relationship: is_conjugate_acid_of CHEBI:58908 [Term] id: CHEBI:53072 name: beta-L-galactose 1-phosphate def: "A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre." [] synonym: "L-Galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15926 "KEGG COMPOUND" xref: Beilstein:8039534 "Beilstein Registry Number" is_a: CHEBI:53025 relationship: has_functional_parent CHEBI:37620 [Term] id: CHEBI:60465 name: alpha-L-galactose 1-phosphate def: "A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre." [] synonym: "alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8216816 "Beilstein Registry Number" is_a: CHEBI:53025 relationship: has_functional_parent CHEBI:37620 relationship: is_conjugate_acid_of CHEBI:60389 [Term] id: CHEBI:21008 name: glucose phosphate synonym: "glucose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:21005 name: D-glucose bisphosphate synonym: "D-glucose bisphosphates" RELATED [ChEBI:] synonym: "D-glucose bisphosphate" EXACT [ChEBI:] is_a: CHEBI:21008 [Term] id: CHEBI:17680 name: D-glucose 1,6-bisphosphate alt_id: CHEBI:12966 alt_id: CHEBI:21000 alt_id: CHEBI:4168 def: "A D-glucose bisphosphate that has formula C6H14O12P2." [] synonym: "D-glucose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-di-O-phosphono-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJHWKVNJCGZAFV-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C00660 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: is_conjugate_acid_of CHEBI:58232 is_a: CHEBI:21005 [Term] id: CHEBI:18148 name: alpha-D-glucose 1,6-bisphosphate alt_id: CHEBI:22387 alt_id: CHEBI:42761 alt_id: CHEBI:12319 alt_id: CHEBI:10243 def: "A D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates." [] synonym: "alpha-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01231 "KEGG COMPOUND" xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:17925 relationship: is_conjugate_acid_of CHEBI:58392 is_a: CHEBI:17680 [Term] id: CHEBI:21006 name: D-glucose monophosphate synonym: "D-glucose monophosphate" EXACT [ChEBI:] synonym: "D-glucose monophosphates" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:21008 relationship: has_functional_parent CHEBI:17634 [Term] id: CHEBI:16077 name: D-glucopyranose 1-phosphate alt_id: CHEBI:4169 alt_id: CHEBI:12967 alt_id: CHEBI:21001 def: "A D-glucose monophosphate having the phosphate group placed at the 1-position." [] synonym: "1-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Cori ester" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00103 "KEGG COMPOUND" xref: Beilstein:1348659 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 relationship: is_conjugate_acid_of CHEBI:57629 is_a: CHEBI:21006 [Term] id: CHEBI:29042 name: alpha-D-glucose 1-phosphate alt_id: CHEBI:12970 alt_id: CHEBI:12320 alt_id: CHEBI:10246 alt_id: CHEBI:42623 alt_id: CHEBI:21004 def: "A D-glucopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-D-Glucose-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE-1-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59-56-3 "CAS Registry Number" xref: Beilstein:87853 "Beilstein Registry Number" xref: KEGG COMPOUND:59-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C11450 "KEGG COMPOUND" xref: PDBeChem:G1P "PDBeChem" is_a: CHEBI:16077 relationship: has_functional_parent CHEBI:17925 relationship: is_conjugate_acid_of CHEBI:58601 [Term] id: CHEBI:16218 name: beta-D-glucose 1-phosphate alt_id: CHEBI:10398 alt_id: CHEBI:28149 alt_id: CHEBI:26049 alt_id: CHEBI:12374 alt_id: CHEBI:22796 alt_id: CHEBI:8142 def: "The beta-anomer of D-glucose 1-phosphate." [] synonym: "beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phospho-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "Phospho-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:203589 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00663 "KEGG COMPOUND" xref: Beilstein:87850 "Beilstein Registry Number" xref: KEGG COMPOUND:C01135 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 relationship: is_conjugate_acid_of CHEBI:57684 is_a: CHEBI:16077 [Term] id: CHEBI:14314 name: D-glucose 6-phosphate synonym: "D-glucose 6-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:17348 is_a: CHEBI:21006 [Term] id: CHEBI:4170 name: D-glucopyranose 6-phosphate def: "A glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6." [] synonym: "Robison ester" RELATED [KEGG COMPOUND:] synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "D-Glucose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Glc6P" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: HMDB:HMDB01401 "HMDB" xref: Beilstein:1649252 "Beilstein Registry Number" xref: ChemIDplus:299-31-0 "CAS Registry Number" xref: Reaxys:1649252 "Reaxys Registry Number" xref: PDBeChem:G6Q "PDBeChem" xref: Wikipedia:Glucose_6-phosphate "Wikipedia" xref: KEGG COMPOUND:56-73-5 "CAS Registry Number" xref: KEGG COMPOUND:C00092 "KEGG COMPOUND" xref: DrugBank:DB03581 "DrugBank" xref: MetaCyc:D-glucose-6-phosphate "MetaCyc" relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:14314 relationship: is_conjugate_acid_of CHEBI:61548 is_a: CHEBI:61667 relationship: has_role CHEBI:26619 [Term] id: CHEBI:17719 name: beta-D-glucose 6-phosphate alt_id: CHEBI:41041 alt_id: CHEBI:22797 alt_id: CHEBI:12375 alt_id: CHEBI:10399 def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [PDBeChem:] synonym: "BETA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "beta-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:527089 "ChEMBL COMPOUND" xref: PDBeChem:BG6 "PDBeChem" xref: Beilstein:1914853 "Beilstein Registry Number" xref: KEGG COMPOUND:C01172 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 relationship: is_conjugate_acid_of CHEBI:58247 is_a: CHEBI:4170 [Term] id: CHEBI:17665 name: alpha-D-glucose 6-phosphate alt_id: CHEBI:22389 alt_id: CHEBI:10245 alt_id: CHEBI:12321 alt_id: CHEBI:42748 def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1914852 "Beilstein Registry Number" xref: KEGG COMPOUND:C00668 "KEGG COMPOUND" xref: PDBeChem:G6P "PDBeChem" relationship: has_functional_parent CHEBI:17925 relationship: is_conjugate_acid_of CHEBI:58225 is_a: CHEBI:4170 [Term] id: CHEBI:2807 name: arbutin 6-phosphate def: "A beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position." [] synonym: "Arbutin-6P" RELATED [KEGG COMPOUND:] synonym: "Arbutin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "4-hydroxyphenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBHYCDOVYMVLEN-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06187 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18305 relationship: has_functional_parent CHEBI:4170 relationship: has_functional_parent CHEBI:14314 is_a: CHEBI:22798 relationship: is_conjugate_acid_of CHEBI:60929 [Term] id: CHEBI:15954 name: aldehydo-D-glucose 6-phosphate alt_id: CHEBI:12968 alt_id: CHEBI:42666 alt_id: CHEBI:21002 def: "The open-chain form of D-glucose 6-phosphate." [] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:G6Q "PDBeChem" xref: Beilstein:1728867 "Beilstein Registry Number" is_a: CHEBI:14314 relationship: is_conjugate_acid_of CHEBI:57584 [Term] id: CHEBI:50416 name: D-glucose 3-phosphate synonym: "D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:21006 [Term] id: CHEBI:22388 name: D-glucopyranose 3-phosphate def: "A D-glucose 3-phosphate that has formula C6H13O9P." [] synonym: "D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWRCHGIQIXEPB-RSVSWTKNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2467377 "Beilstein Registry Number" is_a: CHEBI:50416 [Term] id: CHEBI:27818 name: alpha-D-glucose 3-phosphate alt_id: CHEBI:10244 def: "A D-glucopyranose 3-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glucose 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWRCHGIQIXEPB-TVIMKVIFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03811 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17925 is_a: CHEBI:22388 [Term] id: CHEBI:50417 name: aldehydo-D-glucose 3-phosphate def: "A D-glucose 3-phosphate that has formula C6H13O9P." [] synonym: "aldehydo-D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3R)-2,3,4-trihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]butyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYHNZXHNEJUCJR-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728989 "Beilstein Registry Number" is_a: CHEBI:50416 [Term] id: CHEBI:21060 name: mannose phosphate synonym: "mannose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:35374 name: D-mannose 1-phosphate alt_id: CHEBI:4210 alt_id: CHEBI:21058 def: "A mannose phosphate that has formula C6H13O9P." [] synonym: "D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "Mannose 1-phosphate" RELATED [ChemIDplus:] synonym: "D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose 1-phosphates" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00636 "KEGG COMPOUND" xref: ChemIDplus:27251-84-9 "CAS Registry Number" is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 relationship: has_functional_parent CHEBI:4208 [Term] id: CHEBI:18205 name: alpha-D-mannose 1-phosphate alt_id: CHEBI:22404 alt_id: CHEBI:12327 alt_id: CHEBI:43854 alt_id: CHEBI:10261 def: "A D-mannose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 1-phosphate" EXACT [ChEBI:] synonym: "alpha-D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:203555 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03812 "KEGG COMPOUND" is_a: CHEBI:35374 relationship: has_functional_parent CHEBI:28729 relationship: is_conjugate_acid_of CHEBI:58409 is_a: CHEBI:16326 [Term] id: CHEBI:17369 name: D-mannose 6-phosphate alt_id: CHEBI:4211 alt_id: CHEBI:13000 synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "Mannose 6-phosphate" RELATED [ChemIDplus:] synonym: "D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:3672-15-9 "CAS Registry Number" xref: KEGG COMPOUND:C00275 "KEGG COMPOUND" is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 [Term] id: CHEBI:48042 name: aldehydo-D-mannose 6-phosphate def: "A D-mannose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "aldehydo-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728866 "Beilstein Registry Number" is_a: CHEBI:17369 [Term] id: CHEBI:48066 name: D-mannopyranose 6-phosphate def: "The pyranose form of D-mannose 6-phosphate." [] synonym: "D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2056781 "Beilstein Registry Number" is_a: CHEBI:17369 relationship: is_conjugate_acid_of CHEBI:58735 is_a: CHEBI:61667 [Term] id: CHEBI:43896 name: alpha-D-mannose 6-phosphate alt_id: CHEBI:12328 alt_id: CHEBI:43894 def: "The alpha-anomer of D-mannose 6-phosphate." [] synonym: "alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-MANNOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:527088 "ChEMBL COMPOUND" xref: Beilstein:2334882 "Beilstein Registry Number" xref: PDBeChem:M6P "PDBeChem" is_a: CHEBI:48066 relationship: is_conjugate_acid_of CHEBI:60332 [Term] id: CHEBI:49728 name: beta-D-mannose 6-phosphate alt_id: CHEBI:48067 alt_id: CHEBI:49724 def: "A D-mannopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "beta-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2334883 "Beilstein Registry Number" is_a: CHEBI:48066 [Term] id: CHEBI:616988 name: mannose 6-phosphate is_a: CHEBI:48066 [Term] id: CHEBI:29051 name: D-mannosyl undecaprenyl phosphate alt_id: CHEBI:13001 alt_id: CHEBI:21061 def: "A mannose phosphate that has formula C61H101O9P." [] synonym: "1-O-{hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yloxy]phosphoryl}-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H101O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-HYSPDNIISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26185 is_a: CHEBI:21060 relationship: is_conjugate_acid_of CHEBI:58602 [Term] id: CHEBI:4209 name: D-mannose 1,6-bisphosphate is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 [Term] id: CHEBI:59413 name: beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis." [] synonym: "1-O-{hydroxy[(4,8,12,16,20-pentamethylheptacosyl)oxy]phosphoryl}-beta-D-mannopyranose" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl 4,8,12,16,20-pentamethylheptacosyl hydrogen phosphate" RELATED [ChEBI:] synonym: "C38H77O9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDAWKXFHWFXEQ-WNTWSFONSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:24397 is_a: CHEBI:21060 [Term] id: CHEBI:59631 name: beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis." [] synonym: "Mannosyl phosphoisoprenoid (C32)" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mannosyl C32-phosphoisoprenoid" RELATED [ChEBI:] synonym: "C46H93O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWJJRAIVSKOEBE-LMWBFKRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:24397 is_a: CHEBI:21060 [Term] id: CHEBI:61760 name: D-mannosyl ditrans,polycis-undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl." [] synonym: "D-mannosyl ditrans,octacis-undecaprenyl phosphate" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H101O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-WFOXJJRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15542 "KEGG COMPOUND" xref: CiteXplore:5350943 "PubMed citation" is_a: CHEBI:26185 is_a: CHEBI:21060 relationship: is_conjugate_acid_of CHEBI:61761 [Term] id: CHEBI:61808 name: beta-D-mannosyl phosphomycoketide def: "A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1" [] synonym: "1-O-(hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,8S,12S,16S,20S-pentamethylheptacosanyl)-beta-D-mannosyl phosphate" RELATED [LIPID MAPS:] synonym: "Mannosyl-1beta-phosphomycoketide C32" RELATED [LIPID MAPS:] synonym: "MPM C32" RELATED [LIPID MAPS:] synonym: "C38H77O9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDAWKXFHWFXEQ-RIEBCBCMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21167756 "PubMed citation" xref: PDB:3OV6 "PDB" xref: LIPID MAPS:LMPK01000057 "LIPID MAPS instance" is_a: CHEBI:21060 [Term] id: CHEBI:23627 name: deoxyaldohexose phosphate synonym: "deoxyaldohexose phosphates" RELATED [ChEBI:] synonym: "deoxyaldohexose phosphate" EXACT [ChEBI:] is_a: CHEBI:21037 is_a: CHEBI:63352 [Term] id: CHEBI:16043 name: 2-deoxy-D-glucose 6-phosphate alt_id: CHEBI:11570 alt_id: CHEBI:1079 alt_id: CHEBI:19554 def: "A deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position." [] synonym: "2-deoxy-D-arabino-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBPFNOMGYSRGQZ-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06369 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: is_conjugate_acid_of CHEBI:57615 is_a: CHEBI:23627 [Term] id: CHEBI:28319 name: L-fucopyranose 1-phosphate alt_id: CHEBI:21294 alt_id: CHEBI:6218 alt_id: CHEBI:12212 def: "A deoxyaldohexose phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Fucose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4255068 "Beilstein Registry Number" xref: KEGG COMPOUND:C02985 "KEGG COMPOUND" is_a: CHEBI:23627 relationship: has_functional_parent CHEBI:2181 [Term] id: CHEBI:12387 name: beta-L-fucose 1-phosphate def: "The beta-anomer of L-fucose 1-phosphate." [] synonym: "6-deoxy-beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucose 1-phosphate" RELATED [ChemIDplus:] synonym: "Fucopyranosyl phosphate" RELATED [ChemIDplus:] synonym: "6-deoxy-1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1685243 "Beilstein Registry Number" xref: ChemIDplus:28553-11-9 "CAS Registry Number" is_a: CHEBI:28319 relationship: has_functional_parent CHEBI:42589 relationship: is_conjugate_acid_of CHEBI:57268 [Term] id: CHEBI:6220 name: alpha-L-fucose 1-phosphate def: "A L-fucopyranose 1-phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fuculose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01099 "KEGG COMPOUND" xref: Beilstein:1430295 "Beilstein Registry Number" is_a: CHEBI:28319 relationship: has_functional_parent CHEBI:42548 [Term] id: CHEBI:24588 name: hexose 1-phosphate synonym: "hexose 1-phosphates" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:16326 name: alpha-D-hexose 1-phosphate alt_id: CHEBI:22398 alt_id: CHEBI:10255 alt_id: CHEBI:12326 def: "A hexose 1-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-hexose 1-phosphates" RELATED [ChEBI:] synonym: "alpha-D-Hexose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1O[C@H](OP(O)(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2?,3?,4?,5?,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-SQHQMROCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01171 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57734 is_a: CHEBI:24588 [Term] id: CHEBI:25900 name: aldopentose phosphate synonym: "aldopentose phosphate" EXACT [ChEBI:] synonym: "aldopentose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:22600 name: arabinose phosphate synonym: "arabinose phosphate" EXACT [ChEBI:] synonym: "arabinose phosphates" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:16241 name: D-arabinose 5-phosphate alt_id: CHEBI:4104 alt_id: CHEBI:12916 alt_id: CHEBI:20915 def: "The 5-phospho derivative of D-arabinose." [] synonym: "D-A-5-P" RELATED [ChemIDplus:] synonym: "5-O-phosphono-D-arabinose" RELATED [IUPAC:] synonym: "D-arabinose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:744063 "ChEMBL COMPOUND" xref: ChemIDplus:13137-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C01112 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17108 relationship: is_conjugate_acid_of CHEBI:57693 is_a: CHEBI:22600 [Term] id: CHEBI:40438 name: beta-D-arabinofuranose 5-phosphate is_a: CHEBI:16241 [Term] id: CHEBI:35423 name: L-arabinose 1-phosphate alt_id: CHEBI:21233 alt_id: CHEBI:6183 def: "An arabinose phosphate that has formula C5H11O8P." [] synonym: "L-arabinose 1-phosphates" RELATED [ChEBI:] synonym: "L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06238 "KEGG COMPOUND" is_a: CHEBI:22600 relationship: has_functional_parent CHEBI:30849 [Term] id: CHEBI:28226 name: alpha-L-arabinose 1-phosphate alt_id: CHEBI:22420 alt_id: CHEBI:10289 def: "A L-arabinose 1-phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-alpha-L-arabinopyranose" RELATED [IUPAC:] synonym: "alpha-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06239 "KEGG COMPOUND" is_a: CHEBI:35423 [Term] id: CHEBI:15807 name: beta-L-arabinose 1-phosphate alt_id: CHEBI:22817 alt_id: CHEBI:12386 alt_id: CHEBI:10421 def: "The beta-anomer of L-arabinose 1-phosphate." [] synonym: "1-O-phosphono-beta-L-arabinopyranose" RELATED [IUPAC:] synonym: "beta-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03906 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57521 is_a: CHEBI:35423 [Term] id: CHEBI:45953 name: 1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:22600 is_a: CHEBI:26441 is_a: CHEBI:38315 [Term] id: CHEBI:46007 name: (2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:46733 is_a: CHEBI:22601 relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:26441 is_a: CHEBI:22600 [Term] id: CHEBI:45967 name: (2-O,3-ethane-1,2-diyl-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:22601 is_a: CHEBI:46733 is_a: CHEBI:22600 is_a: CHEBI:26441 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:47299 name: 4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:22600 is_a: CHEBI:26441 is_a: CHEBI:38315 [Term] id: CHEBI:46271 name: 1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil is_a: CHEBI:22600 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26441 [Term] id: CHEBI:23634 name: deoxyaldopentose phosphate synonym: "deoxyaldopentose phosphates" RELATED [ChEBI:] synonym: "deoxypentose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate alt_id: CHEBI:60749 def: "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose." [] synonym: "2-deoxyribose phosphates" RELATED [ChEBI:] synonym: "deoxyribose phosphate" RELATED [ChEBI:] synonym: "2-deoxyribose phosphate" EXACT [SUBMITTER:] is_a: CHEBI:23634 [Term] id: CHEBI:19564 name: 2-deoxyribose 1-phosphate synonym: "2-deoxy-ribose 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 relationship: has_functional_parent CHEBI:33942 [Term] id: CHEBI:28542 name: 2-deoxy-D-ribofuranose 1-phosphate alt_id: CHEBI:1081 alt_id: CHEBI:19558 def: "A 2-deoxyribose 1-phosphate that has formula C5H11O7P." [] synonym: "2-deoxy-1-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "2-Deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00672 "KEGG COMPOUND" xref: Beilstein:1285902 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:47013 relationship: is_conjugate_acid_of CHEBI:58576 is_a: CHEBI:19564 [Term] id: CHEBI:11563 name: 2-deoxy-alpha-D-ribose 1-phosphate def: "The alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate." [] synonym: "2-deoxy-1-O-phosphono-alpha-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:12467 "Beilstein Registry Number" is_a: CHEBI:28542 relationship: is_conjugate_acid_of CHEBI:57259 [Term] id: CHEBI:48460 name: 2-deoxy-beta-D-ribose 1-phosphate def: "A 2-deoxy-D-ribofuranose 1-phosphate that has formula C5H11O7P." [] synonym: "2-deoxy-beta-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-1-O-phosphono-beta-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1285903 "Beilstein Registry Number" is_a: CHEBI:28542 [Term] id: CHEBI:19565 name: 2-deoxyribose 5-phosphate synonym: "2-deoxy-ribose 5-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 relationship: has_functional_parent CHEBI:33942 [Term] id: CHEBI:16132 name: 2-deoxy-D-ribose 5-phosphate alt_id: CHEBI:11566 alt_id: CHEBI:42055 alt_id: CHEBI:19559 alt_id: CHEBI:1082 def: "The 2-deoxy-5-O-phosphono derivative of D-ribose." [] synonym: "2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-5-O-phosphono-D-erythro-pentose" RELATED [IUPAC:] synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [ChEBI:] synonym: "2-Deoxy-D-ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALQNUOMIEBHXQG-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 relationship: is_conjugate_acid_of CHEBI:57651 is_a: CHEBI:19565 [Term] id: CHEBI:55513 name: 2-deoxy-D-ribofuranose 5-phosphate def: "The furanose form of 2-deoxy-D-ribose 5-phosphate." [] synonym: "2-deoxy-5-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKZFLSZAWCYPOC-PYHARJCCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2505577 "Beilstein Registry Number" is_a: CHEBI:16132 relationship: has_functional_parent CHEBI:16988 relationship: is_conjugate_acid_of CHEBI:62877 [Term] id: CHEBI:40923 name: 2-deoxy-beta-D-ribofuranose 5-phosphate alt_id: CHEBI:40921 alt_id: CHEBI:40516 is_a: CHEBI:55513 [Term] id: CHEBI:44551 name: 2-deoxy-alpha-D-ribofuranose 5-phosphate is_a: CHEBI:55513 [Term] id: CHEBI:19568 name: 2-deoxyribose bisphosphate synonym: "2-deoxyribose bisphosphates" RELATED [ChEBI:] is_a: CHEBI:19569 [Term] id: CHEBI:28767 name: 2-deoxy-D-ribose 1,5-bisphosphate alt_id: CHEBI:19557 alt_id: CHEBI:1080 def: "A 2-deoxyribose bisphosphate that has formula C5H12O10P2." [] synonym: "2-deoxy-1,5-di-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXLSZYXQQKEER-PYHARJCCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04175 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:19568 [Term] id: CHEBI:45760 name: 3-(5-phospho-2-deoxy-beta-D-ribofuranosyl)-2-oxo-1,3-diazaphenothiazine is_a: CHEBI:46980 is_a: CHEBI:21731 is_a: CHEBI:19569 [Term] id: CHEBI:44509 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole is_a: CHEBI:21731 is_a: CHEBI:19569 is_a: CHEBI:26455 is_a: CHEBI:35716 [Term] id: CHEBI:41991 name: 1-(2-deoxy-5-O-phosphonoribofuranosyl)-2,4-difluoro-5-methylbenzene is_a: CHEBI:20857 is_a: CHEBI:19569 is_a: CHEBI:35496 [Term] id: CHEBI:43869 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole is_a: CHEBI:47919 is_a: CHEBI:19569 [Term] id: CHEBI:42018 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine-2,6-dicarboxylic acid is_a: CHEBI:47810 relationship: has_functional_parent CHEBI:46837 is_a: CHEBI:19569 [Term] id: CHEBI:42051 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine is_a: CHEBI:47810 is_a: CHEBI:19569 [Term] id: CHEBI:40052 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40112 relationship: is_tautomer_of CHEBI:40100 [Term] id: CHEBI:46493 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine is_a: CHEBI:19569 is_a: CHEBI:47975 is_a: CHEBI:21731 [Term] id: CHEBI:40112 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40052 relationship: is_tautomer_of CHEBI:40100 [Term] id: CHEBI:40100 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40112 relationship: is_tautomer_of CHEBI:40052 [Term] id: CHEBI:43766 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)pyrimido[1,2-a]purin-10(3H)-one is_a: CHEBI:19569 is_a: CHEBI:21731 is_a: CHEBI:47976 [Term] id: CHEBI:42856 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:39202 is_a: CHEBI:19569 is_a: CHEBI:21731 [Term] id: CHEBI:42184 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine is_a: CHEBI:19569 is_a: CHEBI:39202 is_a: CHEBI:21731 [Term] id: CHEBI:19260 name: 2'-deoxyribonucleotide synonym: "2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:47018 is_a: CHEBI:19569 is_a: CHEBI:4431 [Term] id: CHEBI:26390 name: purine 2'-deoxyribonucleotide synonym: "purine 2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26395 is_a: CHEBI:19260 [Term] id: CHEBI:36992 name: purine 2'-deoxyribonucleoside 3'-monophosphate synonym: "purine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26388 is_a: CHEBI:19252 is_a: CHEBI:26390 [Term] id: CHEBI:39935 name: 2'-deoxy-3'-guanylic acid is_a: CHEBI:36992 is_a: CHEBI:23625 [Term] id: CHEBI:580387 name: 2'-deoxyadenosine 3'-monophosphate alt_id: CHEBI:39500 def: "A 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "2'-Deoxy-3'-AMP" RELATED [ChemIDplus:] synonym: "2'-deoxy-3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-3'-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "C10H14N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEUPTUCWIHOIMK-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56782 "Beilstein Registry Number" xref: ChemIDplus:15731-72-3 "CAS Registry Number" xref: PDBeChem:101 "PDBeChem" is_a: CHEBI:19239 is_a: CHEBI:36992 [Term] id: CHEBI:55553 name: 2'-deoxyguanosine 3'-monophosphate def: "A deoxyguanosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "2'-Deoxyguanosine 3'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2'-Deoxyguanosine 3'-phosphate" RELATED [ChemIDplus:] synonym: "C10H14N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQMSZHORHNORLP-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56246 "Beilstein Registry Number" xref: ChemIDplus:6220-62-8 "CAS Registry Number" is_a: CHEBI:36992 is_a: CHEBI:23625 [Term] id: CHEBI:36993 name: purine 2'-deoxyribonucleoside 5'-monophosphate synonym: "purine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26388 is_a: CHEBI:18241 is_a: CHEBI:26390 [Term] id: CHEBI:17713 name: dAMP alt_id: CHEBI:19236 alt_id: CHEBI:14068 alt_id: CHEBI:10490 alt_id: CHEBI:41815 alt_id: CHEBI:41864 def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H14N5O6P." [] synonym: "2'-deoxyadenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-AMP" RELATED [ChemIDplus:] synonym: "deoxy-5'-adenylic acid" RELATED [ChemIDplus:] synonym: "deoxyadenosine 5'-phosphate" RELATED [ChemIDplus:] synonym: "2'-dAMP" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxyadenosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxyadenylic acid" RELATED [ChemIDplus:] synonym: "deoxy-AMP" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "Deoxyadenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "dAMP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenylic acid" RELATED [KEGG COMPOUND:] synonym: "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H14N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:780190 "ChEMBL COMPOUND" xref: ChemIDplus:653-63-4 "CAS Registry Number" xref: KEGG COMPOUND:653-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C00360 "KEGG COMPOUND" xref: PDBeChem:D5M "PDBeChem" is_a: CHEBI:36993 relationship: is_conjugate_acid_of CHEBI:58245 is_a: CHEBI:19237 [Term] id: CHEBI:50323 name: dAMP residue synonym: "2'-deoxy-5'-adenylic acid residue" RELATED [ChEBI:] synonym: "-dA-" RELATED [CBN:] synonym: "C10H12N5O5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17713 [Term] id: CHEBI:53099 name: dAMP 5'-end residue def: "The 5'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17713 [Term] id: CHEBI:53113 name: dAMP 3'-end residue def: "The 3'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17713 [Term] id: CHEBI:16192 name: dGMP alt_id: CHEBI:41902 alt_id: CHEBI:19246 alt_id: CHEBI:47449 alt_id: CHEBI:41939 alt_id: CHEBI:14074 alt_id: CHEBI:10496 def: "A deoxyguanosine phosphate that has formula C10H14N5O7P." [] synonym: "2'-deoxy-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyguanosine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-Deoxyguanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanylic acid" RELATED [KEGG COMPOUND:] synonym: "dGMP" EXACT [KEGG COMPOUND:] synonym: "Deoxyguanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:606697 "ChEMBL COMPOUND" xref: PDBeChem:DGPdF10 "PDBeChem" xref: ChemIDplus:902-04-5 "CAS Registry Number" xref: PDBeChem:GdF10 "PDBeChem" xref: KEGG COMPOUND:902-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C00362 "KEGG COMPOUND" is_a: CHEBI:36993 relationship: is_tautomer_of CHEBI:45049 relationship: is_enantiomer_of CHEBI:41945 relationship: is_conjugate_acid_of CHEBI:57673 is_a: CHEBI:23625 [Term] id: CHEBI:50322 name: dGMP residue synonym: "-dG-" RELATED [CBN:] synonym: "2'-deoxy-5'-guanylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:16192 is_a: CHEBI:60801 [Term] id: CHEBI:53117 name: dGMP 3'-end residue def: "The 3'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:16192 is_a: CHEBI:60801 [Term] id: CHEBI:53101 name: dGMP 5'-end residue def: "The 5'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:16192 is_a: CHEBI:60801 [Term] id: CHEBI:28806 name: 2'-deoxy-5'-inosinic acid alt_id: CHEBI:837 alt_id: CHEBI:19250 alt_id: CHEBI:41998 alt_id: CHEBI:44500 def: "A deoxyinosine phosphate that has formula C10H15N4O7P." [] synonym: "2'-Deoxyinosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyinosine monophosphate" RELATED [ChemIDplus:] synonym: "[(2R,3S,4R,5R)-3-hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "Hypoxanthine deoxyriboside" RELATED [ChemIDplus:] synonym: "dIMP" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3393-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C06196 "KEGG COMPOUND" is_a: CHEBI:36993 relationship: has_functional_parent CHEBI:17202 relationship: is_conjugate_acid_of CHEBI:61194 is_a: CHEBI:23630 [Term] id: CHEBI:45049 name: 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol is_a: CHEBI:36993 relationship: is_tautomer_of CHEBI:16192 [Term] id: CHEBI:41304 name: 6-O-benzyl-2'-deoxyguanosine 5'-monophosphate def: "A purine 2'-deoxyribonucleoside 5'-monophosphate having 6-O-benzylguanine as the nucleobase." [] synonym: "6-(benzyloxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine" RELATED [PDBeChem:] synonym: "{(2R,3S,5R)-5-[2-amino-6-(benzyloxy)-9H-purin-9-yl]-3-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-benzyldeoxyguanylic acid" RELATED [ChEBI:] synonym: "C17H20N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/t11-,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBOXDSUUMFHFW-YNEHKIRRSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BZG "PDBeChem" relationship: has_functional_parent CHEBI:45049 is_a: CHEBI:36993 relationship: has_functional_parent CHEBI:17172 [Term] id: CHEBI:41935 name: 2',3'-dideoxyguanylic acid is_a: CHEBI:23625 is_a: CHEBI:36993 [Term] id: CHEBI:39730 name: 2',3'-dideoxyadenosine 5'-monophosphate is_a: CHEBI:36993 is_a: CHEBI:23612 [Term] id: CHEBI:41945 name: 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine def: "A purine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H14N5O7P." [] synonym: "L-2'-deoxy-5'-guanylic acid" RELATED [ChEBI:] synonym: "2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O7P" RELATED FORMULA [PDBeChem:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTFMZDNNPPEQNG-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DFG "PDBeChem" xref: Beilstein:1231121 "Beilstein Registry Number" is_a: CHEBI:36993 relationship: is_enantiomer_of CHEBI:16192 [Term] id: CHEBI:41982 name: 9-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-6-(phosphonooxy)-9H-purine is_a: CHEBI:36993 [Term] id: CHEBI:42284 name: 2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate) is_a: CHEBI:36993 is_a: CHEBI:48136 [Term] id: CHEBI:63211 name: 2-hydroxy-dAMP def: "A purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine." [] synonym: "2'-deoxy-2-hydroxyadenosine 5'-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "2-HO-dAMP" RELATED [ChEBI:] synonym: "2'-deoxy-2-oxo-3-hydroadenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OH-dAMP" RELATED [ChEBI:] synonym: "2'-deoxyisoguanosine monophosphate" RELATED [ChEBI:] synonym: "C10H14N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11756418 "PubMed citation" xref: CiteXplore:10373420 "PubMed citation" is_a: CHEBI:36993 relationship: is_conjugate_acid_of CHEBI:63212 [Term] id: CHEBI:63223 name: 8-oxo-dGMP def: "A purine 2'-deoxyribonucleoside 5'-monophosphate having 8-oxo-7,8-dihydroguanine as the nucleobase." [] synonym: "2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-OH-Dgmp" RELATED [ChemIDplus:] synonym: "2'-deoxy-7,8-dihydro-8-oxo-5'-guanylic acid" RELATED [ChEBI:] synonym: "8-oxo-2'-deoxyguanosine-5'-monophosphate" RELATED [ChEBI:] synonym: "2'-deoxy-7,8-dihydro-8-oxoguanosine 5'-monophosphate" RELATED [ChEBI:] synonym: "8-hydroxydeoxyguanosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQIVLFLYHYFRKU-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127027-50-3 "CAS Registry Number" xref: CiteXplore:1309939 "PubMed citation" xref: Reaxys:8588800 "Reaxys Registry Number" xref: CiteXplore:15850400 "PubMed citation" xref: MetaCyc:CPD-12365 "MetaCyc" is_a: CHEBI:36993 relationship: is_conjugate_acid_of CHEBI:63224 [Term] id: CHEBI:37036 name: purine 2'-deoxyribonucleoside 5'-diphosphate synonym: "purine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26387 is_a: CHEBI:26390 is_a: CHEBI:16350 [Term] id: CHEBI:16174 name: dADP alt_id: CHEBI:14067 alt_id: CHEBI:41890 alt_id: CHEBI:10489 alt_id: CHEBI:19235 def: "A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase." [] synonym: "2'-deoxyadenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXYADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "dADP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyadenosine 5'-diphosphate" RELATED [ChEBI:] synonym: "deoxyadenosine diphosphate" RELATED [ChEBI:] synonym: "C10H15N5O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEAPNUQQAICNR-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DAT "PDBeChem" xref: KEGG COMPOUND:C00206 "KEGG COMPOUND" is_a: CHEBI:37036 relationship: is_conjugate_acid_of CHEBI:57667 is_a: CHEBI:19237 [Term] id: CHEBI:28862 name: dGDP alt_id: CHEBI:19245 alt_id: CHEBI:10495 def: "A purine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." [] synonym: "2'-deoxyguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxyguanosine diphosphate" RELATED [ChEBI:] synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "dGDP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIKGWCTVFSRMJU-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00361 "KEGG COMPOUND" is_a: CHEBI:37036 relationship: is_conjugate_acid_of CHEBI:58595 is_a: CHEBI:23625 [Term] id: CHEBI:28823 name: 2'-deoxyinosine-5'-diphosphate alt_id: CHEBI:10498 alt_id: CHEBI:19249 def: "A deoxyinosine phosphate compound having a diphosphate group at the 5'-position." [] synonym: "2'-deoxyinosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dIDP" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine-5'-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C10H14N4O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7397772 "Beilstein Registry Number" xref: KEGG COMPOUND:C01344 "KEGG COMPOUND" is_a: CHEBI:37036 relationship: has_functional_parent CHEBI:17202 relationship: is_conjugate_acid_of CHEBI:62286 is_a: CHEBI:23630 [Term] id: CHEBI:40508 name: 2',3'-dideoxyadenosine 5'-diphosphate is_a: CHEBI:23612 is_a: CHEBI:37036 [Term] id: CHEBI:63728 name: 8-oxo-dGDP def: "A purine 2'-deoxyribonucleoside 5'-diphosphate having 8-oxoguanine as the nucleobase." [] synonym: "2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxo-2'-deoxyguanosine-5'-diphosphate" RELATED [ChEBI:] synonym: "8-oxodeoxyguanosine diphosphate" RELATED [ChEBI:] synonym: "2'-deoxy-8-oxo-guanosine-5'-diphosphate" RELATED [ChEBI:] synonym: "C10H15N5O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8595504 "Reaxys Registry Number" is_a: CHEBI:37036 relationship: is_conjugate_acid_of CHEBI:63715 [Term] id: CHEBI:37042 name: purine 2'-deoxyribonucleoside 5'-triphosphate synonym: "purine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26389 is_a: CHEBI:26390 is_a: CHEBI:16381 [Term] id: CHEBI:16284 name: dATP alt_id: CHEBI:19238 alt_id: CHEBI:14069 alt_id: CHEBI:42290 alt_id: CHEBI:10491 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase." [] synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dATP" EXACT [KEGG COMPOUND:] synonym: "C10H16N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:317889 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1927-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C00131 "KEGG COMPOUND" is_a: CHEBI:37042 relationship: is_conjugate_acid_of CHEBI:61404 relationship: is_conjugate_acid_of CHEBI:495505 is_a: CHEBI:19237 [Term] id: CHEBI:16497 name: dGTP alt_id: CHEBI:19247 alt_id: CHEBI:10497 alt_id: CHEBI:14076 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase." [] synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:] synonym: "Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "dGTP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:606695 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2564-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C00286 "KEGG COMPOUND" is_a: CHEBI:37042 relationship: is_conjugate_acid_of CHEBI:57794 is_a: CHEBI:23625 [Term] id: CHEBI:28807 name: dITP alt_id: CHEBI:10499 alt_id: CHEBI:19251 def: "A deoxyinosine phosphate compound having a triphosphate group at the 5'-position." [] synonym: "deoxyinosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-deoxyinosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyinosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine-5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N4O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7401361 "Beilstein Registry Number" xref: KEGG COMPOUND:C01345 "KEGG COMPOUND" is_a: CHEBI:37042 relationship: is_conjugate_acid_of CHEBI:61382 is_a: CHEBI:23630 [Term] id: CHEBI:63208 name: 2-hydroxy-dATP def: "A purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine." [] synonym: "d(isoGTP)" RELATED [ChEBI:] synonym: "2-OH-dATP" RELATED [ChEBI:] synonym: "2'-deoxyisoguanosine triphosphate" RELATED [ChEBI:] synonym: "2'-deoxy-2-hydroxyadenosine triphosphate" RELATED [ChEBI:] synonym: "2-HO-dATP" RELATED [ChEBI:] synonym: "2'-deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)" RELATED [IUPAC:] synonym: "2'-deoxy-2-oxo-3-hydroadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11756418 "PubMed citation" xref: Reaxys:9455763 "Reaxys Registry Number" xref: CiteXplore:10373420 "PubMed citation" xref: Reaxys:8372094 "Reaxys Registry Number" is_a: CHEBI:37042 relationship: is_conjugate_acid_of CHEBI:63209 [Term] id: CHEBI:63220 name: 8-oxo-dGTP def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase." [] synonym: "2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxo-7,8-dihydro-2'-dGTP" RELATED [MetaCyc:] synonym: "8-oxodeoxyguanosine triphosphate" RELATED [ChemIDplus:] synonym: "8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "C10H16N5O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZOGVVQWCXXDP-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1905 "MetaCyc" xref: Reaxys:8373155 "Reaxys Registry Number" xref: CiteXplore:15850400 "PubMed citation" xref: ChemIDplus:139307-94-1 "CAS Registry Number" xref: CiteXplore:17804481 "PubMed citation" is_a: CHEBI:37042 relationship: has_role CHEBI:25435 relationship: is_conjugate_acid_of CHEBI:63222 [Term] id: CHEBI:37065 name: purine 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "purine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37064 is_a: CHEBI:26390 is_a: CHEBI:37073 [Term] id: CHEBI:61297 name: adenyl deoxyribonucleotide def: "A purine 2'-deoxyribonucleotide where the purine is adenine." [] synonym: "adenine deoxyribonucleotide" RELATED [SUBMITTER:] is_a: CHEBI:26390 is_a: CHEBI:61293 [Term] id: CHEBI:23612 name: deoxyadenosine phosphate synonym: "deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 is_a: CHEBI:61297 [Term] id: CHEBI:19239 name: 2'-deoxyadenosine phosphate synonym: "2'-deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:23612 [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphate synonym: "2'-deoxyadenosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:19239 [Term] id: CHEBI:19843 name: 3'-deoxyadenosine phosphate synonym: "3'-deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:23612 [Term] id: CHEBI:27488 name: 3'-amino-3'-deoxy-AMP alt_id: CHEBI:19840 alt_id: CHEBI:1334 is_a: CHEBI:19843 [Term] id: CHEBI:19842 name: 3'-deoxy-AMP is_a: CHEBI:19843 [Term] id: CHEBI:63573 name: guanyl deoxyribonucleotide def: "A purine 2'-deoxyribonucleotide where the purine is guanine." [] synonym: "guanine 2'-deoxyribonucleotide" RELATED [ChEBI:] synonym: "guanine deoxyribonucleotide" RELATED [ChEBI:] synonym: "guanyl 2'-deoxyribonucleotide" RELATED [ChEBI:] xref: CiteXplore:10470363 "PubMed citation" is_a: CHEBI:26390 is_a: CHEBI:61292 relationship: is_conjugate_acid_of CHEBI:63529 [Term] id: CHEBI:26436 name: pyrimidine 2'-deoxyribonucleotide synonym: "pyrimidine 2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26441 is_a: CHEBI:19260 [Term] id: CHEBI:36994 name: pyrimidine 2'-deoxyribonucleoside 3'-monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26434 is_a: CHEBI:19252 is_a: CHEBI:26436 [Term] id: CHEBI:46186 name: 2'-deoxy-2'-fluorouridine 3'-monophosphate is_a: CHEBI:23641 is_a: CHEBI:36994 is_a: CHEBI:37143 [Term] id: CHEBI:55552 name: thymidine 3'-monophosphate alt_id: CHEBI:530609 def: "A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase." [] synonym: "3'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXYIANZGUOSQHY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:191256 "PubMed citation" xref: Reaxys:47535 "Reaxys Registry Number" xref: Beilstein:47535 "Beilstein Registry Number" xref: CiteXplore:7938470 "PubMed citation" xref: CiteXplore:7766803 "PubMed citation" xref: CiteXplore:4289844 "PubMed citation" xref: CiteXplore:8073109 "PubMed citation" xref: CiteXplore:12655113 "PubMed citation" is_a: CHEBI:27001 is_a: CHEBI:36994 [Term] id: CHEBI:45842 name: 45842_TEMP_THYMIDINE-3'-PHOSPHATE is_a: CHEBI:27001 is_a: CHEBI:36994 [Term] id: CHEBI:46322 name: 2'-deoxyuridine 3'-monophosphate alt_id: CHEBI:29135 alt_id: CHEBI:46318 def: "A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase." [] synonym: "3'-dUMP" RELATED [ChEBI:] synonym: "2'-deoxyuridine 3'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXYURIDINE 3'-MONOPHOSPHATE" EXACT [PDBeChem:] synonym: "C9H13N2O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKGKXYIAAKOCT-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:834592 "Reaxys Registry Number" xref: PDBeChem:UM3 "PDBeChem" is_a: CHEBI:23641 is_a: CHEBI:36994 relationship: has_functional_parent CHEBI:28895 [Term] id: CHEBI:36995 name: pyrimidine 2'-deoxyribonucleoside 5'-monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26434 is_a: CHEBI:18241 is_a: CHEBI:26436 [Term] id: CHEBI:17622 name: dUMP alt_id: CHEBI:10532 alt_id: CHEBI:14094 alt_id: CHEBI:19263 def: "A deoxyuridine phosphate that has formula C9H13N2O8P." [] synonym: "2'-deoxy-5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyuridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "dUMP" EXACT [KEGG COMPOUND:] synonym: "Deoxyuridylic acid" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "deoxyuridylate" RELATED [ChEBI:] synonym: "2'-deoxyuridine 5'-monophosphate" RELATED [ChEBI:] synonym: "C9H13N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:453181 "ChEMBL COMPOUND" xref: KEGG COMPOUND:964-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00365 "KEGG COMPOUND" is_a: CHEBI:36995 relationship: is_conjugate_acid_of CHEBI:246422 is_a: CHEBI:23641 [Term] id: CHEBI:15918 name: dCMP alt_id: CHEBI:14070 alt_id: CHEBI:19242 alt_id: CHEBI:41875 alt_id: CHEBI:10493 alt_id: CHEBI:14071 alt_id: CHEBI:41838 alt_id: CHEBI:14115 def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase." [] synonym: "2'-deoxy-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxycytosine 5'-monophosphate" RELATED [ChEBI:] synonym: "Deoxycytidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxycytidine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "dCMP" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidylate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidylic acid" RELATED [KEGG COMPOUND:] synonym: "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:472663 "ChEMBL COMPOUND" xref: ChemIDplus:1032-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00239 "KEGG COMPOUND" xref: KEGG COMPOUND:1032-65-1 "CAS Registry Number" xref: PDBeChem:DCM "PDBeChem" is_a: CHEBI:37092 is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:41929 relationship: is_conjugate_acid_of CHEBI:57566 [Term] id: CHEBI:50321 name: dCMP residue synonym: "-dC-" RELATED [CBN:] synonym: "2'-deoxy-5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "C9H12N3O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:15918 [Term] id: CHEBI:53104 name: dCMP 5'-end residue def: "The 5'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:15918 [Term] id: CHEBI:53119 name: dCMP 3'-end residue def: "The 3'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H13N3O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:15918 [Term] id: CHEBI:16764 name: 2'-deoxy-5-methyl-5'-cytidylic acid alt_id: CHEBI:4403 alt_id: CHEBI:20610 alt_id: CHEBI:14110 alt_id: CHEBI:40181 alt_id: CHEBI:12145 def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase." [] synonym: "2'-deoxy-5-methyl-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxy-5-methylcytidylic acid" RELATED [ChemIDplus:] synonym: "2'-Deoxy-5-methylcytidine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "5-Methyldeoxycytidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxy-5-methylcytidylate" RELATED [KEGG COMPOUND:] synonym: "5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H16N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGDVNLHBCKWZDA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2498-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C03495 "KEGG COMPOUND" xref: PDBeChem:5CM "PDBeChem" is_a: CHEBI:37092 is_a: CHEBI:36995 relationship: is_conjugate_acid_of CHEBI:57886 [Term] id: CHEBI:16952 name: 5-hydroxymethyldeoxycytidylic acid alt_id: CHEBI:20590 alt_id: CHEBI:2078 alt_id: CHEBI:12138 def: "A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position." [] synonym: "5-Hmdcyt" RELATED [ChemIDplus:] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxymethyldeoxycytidylate" RELATED [KEGG COMPOUND:] synonym: "C10H16N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTIWPBKNTZFNRI-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:47896 "Beilstein Registry Number" xref: ChemIDplus:13009-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C03997 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:36995 relationship: is_conjugate_acid_of CHEBI:57962 [Term] id: CHEBI:2129 name: 5-fluorodeoxyuridine monophosphate is_a: CHEBI:36995 [Term] id: CHEBI:3747 name: clitidine 5'-phosphate is_a: CHEBI:36995 [Term] id: CHEBI:8676 name: pyrimidine 2'-deoxyriboside 5'-phosphate is_a: CHEBI:36995 [Term] id: CHEBI:46563 name: 2'-deoxyzebularine 5'-phosphate def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C9H13N2O7P." [] synonym: "ZEBULARINE" RELATED [PDBeChem:] synonym: "1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N2O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOQACCDGALTLCX-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:Z "PDBeChem" relationship: has_functional_parent CHEBI:46938 is_a: CHEBI:36995 [Term] id: CHEBI:15245 name: thymidine 5'-monophosphate synonym: "thymidine 5'-phosphate" RELATED [UniProt:] is_a: CHEBI:36995 is_a: CHEBI:27001 [Term] id: CHEBI:17013 name: dTMP alt_id: CHEBI:45926 alt_id: CHEBI:14092 alt_id: CHEBI:46036 alt_id: CHEBI:45759 alt_id: CHEBI:10529 alt_id: CHEBI:46013 alt_id: CHEBI:45772 alt_id: CHEBI:47711 alt_id: CHEBI:15246 def: "A thymidine 5'-monophosphate that has formula C10H15N2O8P." [] synonym: "5-methyl-dUMP" RELATED [ChemIDplus:] synonym: "deoxyribosylthymine monophosphate" RELATED [ChemIDplus:] synonym: "thymidine-5'-monophosphoric acid" RELATED [ChemIDplus:] synonym: "thymidine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "thymidine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "5'-TMP" RELATED [ChemIDplus:] synonym: "5'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THYMIDINE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "Thymidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thymidylate" RELATED [KEGG COMPOUND:] synonym: "Thymidylic acid" RELATED [KEGG COMPOUND:] synonym: "5'-Thymidylic acid" RELATED [KEGG COMPOUND:] synonym: "Thymidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:47541 "Beilstein Registry Number" xref: ChemIDplus:365-07-1 "CAS Registry Number" xref: ChEMBL:503842 "ChEMBL COMPOUND" xref: PDBeChem:TMPdF10 "PDBeChem" xref: KEGG COMPOUND:365-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00364 "KEGG COMPOUND" xref: PDBeChem:TdF10 "PDBeChem" is_a: CHEBI:15245 relationship: is_conjugate_acid_of CHEBI:46960 relationship: is_enantiomer_of CHEBI:42112 [Term] id: CHEBI:50300 name: dTMP residue alt_id: CHEBI:44821 alt_id: CHEBI:42220 synonym: "-dT-" RELATED [CBN:] synonym: "[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate" RELATED [PDBeChem:] synonym: "5'-thymidylic acid residue" RELATED [ChEBI:] synonym: "THYMIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "5'-thymidylic acid" RELATED [PDBeChem:] synonym: "C10H13N2O7P" RELATED FORMULA [ChEBI:] xref: PDBeChem:PBT "PDBeChem" xref: PDBeChem:DT "PDBeChem" relationship: is_substituent_group_from CHEBI:17013 is_a: CHEBI:50298 [Term] id: CHEBI:53102 name: dTMP 5'-end residue def: "The 5'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17013 [Term] id: CHEBI:53118 name: dTMP 3'-end residue def: "The 3'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H14N2O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17013 [Term] id: CHEBI:26999 name: dTMP(2-) def: "A thymidine 5'-monophosphate that has formula C10H13N2O8P." [] synonym: "5'-O-phosphonatothymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-monophosphate" RELATED [ChEBI:] synonym: "thymidine 5'-phosphate" RELATED [CBN:] synonym: "thymidine 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "dTMP" RELATED [UniProt:] synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3916216 "Beilstein Registry Number" is_a: CHEBI:15245 relationship: is_conjugate_base_of CHEBI:46960 [Term] id: CHEBI:46960 name: dTMP(-) def: "A thymidine 5'-monophosphate that has formula C10H14N2O8P." [] synonym: "thymidine 5'-(hydrogen phosphate)" RELATED [CBN:] synonym: "5'-O-(hydroxyphosphinato)thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-phosphate(1-)" RELATED [ChEBI:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4159138 "Beilstein Registry Number" xref: Beilstein:7727735 "Beilstein Registry Number" is_a: CHEBI:15245 relationship: is_conjugate_base_of CHEBI:17013 relationship: is_conjugate_acid_of CHEBI:26999 [Term] id: CHEBI:46023 name: 1-[(3xi,5S)-5-C-amino-2-deoxy-5-O-phosphono-D-glycero-pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione is_a: CHEBI:36995 [Term] id: CHEBI:42176 name: 2',3'-dideoxycytidine 5'-monophosphate is_a: CHEBI:23621 is_a: CHEBI:36995 [Term] id: CHEBI:49932 name: 2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate) alt_id: CHEBI:39778 alt_id: CHEBI:49931 is_a: CHEBI:23641 is_a: CHEBI:36995 [Term] id: CHEBI:41929 name: 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:15918 [Term] id: CHEBI:42112 name: 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H15N2O8P." [] synonym: "1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "L-5'-thymidylic acid" RELATED [ChEBI:] synonym: "C10H15N2O8P" RELATED FORMULA [PDBeChem:] synonym: "Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:764603 "Beilstein Registry Number" xref: PDBeChem:DRT "PDBeChem" is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:17013 [Term] id: CHEBI:42308 name: 2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine is_a: CHEBI:36995 is_a: CHEBI:27577 is_a: CHEBI:23641 [Term] id: CHEBI:43353 name: 2'-deoxy-5-methylisocytidylic acid relationship: has_functional_parent CHEBI:55502 is_a: CHEBI:36995 [Term] id: CHEBI:46503 name: N(4)-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate) is_a: CHEBI:36995 is_a: CHEBI:37092 [Term] id: CHEBI:37037 name: pyrimidine 2'-deoxyribonucleoside 5'-diphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26436 is_a: CHEBI:26433 is_a: CHEBI:16350 [Term] id: CHEBI:28850 name: dUDP alt_id: CHEBI:10531 alt_id: CHEBI:19262 def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C9H14N2O11P2." [] synonym: "2'-deoxyuridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dUDP" EXACT [KEGG COMPOUND:] synonym: "C9H14N2O11P2" RELATED FORMULA [ChEBI:] synonym: "C9H14N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:431540 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01346 "KEGG COMPOUND" is_a: CHEBI:37037 relationship: is_conjugate_acid_of CHEBI:60471 is_a: CHEBI:23641 [Term] id: CHEBI:18075 name: dTDP alt_id: CHEBI:10500 alt_id: CHEBI:46061 alt_id: CHEBI:26998 alt_id: CHEBI:14077 def: "A thymidine phosphate having a diphosphate group at the 5'-position." [] synonym: "thymidine 5'-diphosphate" RELATED [ChemIDplus:] synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" RELATED [ChEBI:] synonym: "thymidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "deoxy-TDP" RELATED [ChemIDplus:] synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxythymidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dTDP" EXACT [KEGG COMPOUND:] synonym: "THYMIDINE-5'- DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H16N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJLXYODCHAELLY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:64132 "Beilstein Registry Number" xref: ChEMBL:533402 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00363 "KEGG COMPOUND" xref: PDBeChem:TYD "PDBeChem" xref: ChemIDplus:491-97-4 "CAS Registry Number" is_a: CHEBI:37037 relationship: is_conjugate_acid_of CHEBI:58369 is_a: CHEBI:27001 [Term] id: CHEBI:27645 name: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose alt_id: CHEBI:10503 def: "A dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component." [] synonym: "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3S,6R)-3-hydroxy-6-methyl-4-oxotetrahydro-2H-pyran-2-yl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-keto-4,6-dideoxy-alpha-D-glucose" RELATED [ChEBI:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZMOCWAVIGQAOB-DIRLFQLBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20216654 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:18075 is_a: CHEBI:23557 [Term] id: CHEBI:23557 name: dTDP-sugar synonym: "dTDP-sugar" EXACT [ChEBI:] synonym: "dTDP-sugars" RELATED [ChEBI:] is_a: CHEBI:22080 relationship: has_functional_parent CHEBI:18075 [Term] id: CHEBI:17262 name: dTDP-D-galacturonic acid alt_id: CHEBI:14087 alt_id: CHEBI:10522 alt_id: CHEBI:23551 def: "A dTDP-sugar where the sugar component is D-galacturonic acid." [] synonym: "thymidine 5'-[3-(D-galactopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-galacturonic acid" EXACT [UniProt:] synonym: "dTDP-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-PCKFEYPISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03034 "KEGG COMPOUND" is_a: CHEBI:33808 relationship: has_functional_parent CHEBI:4153 relationship: is_conjugate_acid_of CHEBI:58081 is_a: CHEBI:23557 [Term] id: CHEBI:17510 name: dTDP-D-fucose alt_id: CHEBI:23550 alt_id: CHEBI:14085 alt_id: CHEBI:10521 def: "A dTDP-sugar that has formula C16H26N2O15P2." [] synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-fucose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-WDQPOOCWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07277 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58172 is_a: CHEBI:23557 [Term] id: CHEBI:15848 name: dTDP-galactose alt_id: CHEBI:23555 alt_id: CHEBI:10527 alt_id: CHEBI:14090 synonym: "thymidine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDPgalactose" RELATED [KEGG COMPOUND:] synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:14086 name: dTDP-D-galactose def: "The D-enantiomer of dTDP-galactose." [] synonym: "thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-VXZFDXESSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:15848 relationship: is_conjugate_acid_of CHEBI:57275 [Term] id: CHEBI:16620 name: dTDP-4-dehydro-6-deoxy-D-galactose alt_id: CHEBI:23541 alt_id: CHEBI:14080 alt_id: CHEBI:10509 def: "A TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment." [] synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14086 relationship: is_conjugate_acid_of CHEBI:57837 is_a: CHEBI:22080 [Term] id: CHEBI:15972 name: dTDP-4-amino-4,6-dideoxy-D-galactose alt_id: CHEBI:23539 alt_id: CHEBI:10507 alt_id: CHEBI:14078 def: "The 4-amino-4,6-dideoxy analogue of dTDP-D-galactose." [] synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-WDQPOOCWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04346 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15848 relationship: is_conjugate_acid_of CHEBI:57596 is_a: CHEBI:23557 [Term] id: CHEBI:61661 name: dTDP-4-acetamido-4,6-dideoxy-D-galactose def: "A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion." [] synonym: "thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXQWYBLXUELDA-ZCVKINLTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:15848 relationship: is_conjugate_acid_of CHEBI:61562 [Term] id: CHEBI:15700 name: dTDP-glucose alt_id: CHEBI:23556 alt_id: CHEBI:10528 alt_id: CHEBI:14091 alt_id: CHEBI:14089 def: "A dTDP-sugar having alpha-D-glucopyranose as the sugar portion." [] synonym: "thymidine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDPglucose" RELATED [KEGG COMPOUND:] synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-URARBOGNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:477471 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00842 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57477 is_a: CHEBI:23557 [Term] id: CHEBI:35248 name: dTDP-D-glucose def: "A dTDP-glucose that has formula C16H26N2O16P2." [] synonym: "thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-KFQCIAAJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15700 [Term] id: CHEBI:28511 name: dTDP-3,4-didehydro-2,6-dideoxy-D-glucose alt_id: CHEBI:23534 alt_id: CHEBI:10501 def: "A dTDP-sugar having 3,4-didehydro-2,6-dideoxy-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(2-deoxy-D-hexo-3,4-diulopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-{3-[(6R)-6-(hydroxymethyl)-4,5-dioxotetrahydro-2H-pyran-2-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H22N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHKRUUVTZNTHKJ-NRNNPPJOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06620 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 is_a: CHEBI:23557 [Term] id: CHEBI:28375 name: dTDP-3-amino-3,4,6-trideoxy-D-glucose alt_id: CHEBI:23535 alt_id: CHEBI:29718 def: "A dTDP-sugar having 3-amino-3,4,6-trideoxy-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3,4,6-trideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOBHOLDACULIR-YSYAIHBFSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35248 is_a: CHEBI:23557 [Term] id: CHEBI:10502 name: dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose def: "A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOBHOLDACULIR-YIQYKESKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11910 "KEGG COMPOUND" xref: CiteXplore:12119032 "PubMed citation" xref: Reaxys:8741156 "Reaxys Registry Number" xref: CiteXplore:18327916 "PubMed citation" is_a: CHEBI:28375 [Term] id: CHEBI:30906 name: dTDP-3-dehydro-4,6-dideoxy-D-glucose alt_id: CHEBI:23536 alt_id: CHEBI:29721 def: "A dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(4,6-dideoxy-D-erythro-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [ChEBI:] synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZMOCWAVIGQAOB-UHHCRNSHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11909 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 is_a: CHEBI:23557 [Term] id: CHEBI:27678 name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:23537 alt_id: CHEBI:10504 def: "A dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component." [] synonym: "dTDP-3-keto-6-deoxy-alpha-D-glucose" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTUIYEAZCHHLMA-BGLXAFIRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17209568 "PubMed citation" xref: KEGG COMPOUND:C11908 "KEGG COMPOUND" xref: Reaxys:7326244 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:35248 is_a: CHEBI:23557 relationship: is_conjugate_acid_of CHEBI:63269 [Term] id: CHEBI:28294 name: dTDP-4-acetamido-4,6-dideoxy-D-glucose alt_id: CHEBI:10505 alt_id: CHEBI:23538 def: "A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component." [] synonym: "thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C18H29N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXQWYBLXUELDA-KSGKDKBISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06018 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 relationship: is_conjugate_acid_of CHEBI:61383 is_a: CHEBI:23557 [Term] id: CHEBI:15952 name: dTDP-4-amino-4,6-dideoxy-D-glucose alt_id: CHEBI:14079 alt_id: CHEBI:23540 alt_id: CHEBI:10508 def: "The 4-amino-4,6-dideoxy analogue of dTDP-D-glucose." [] synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-OZZQZGJZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 relationship: is_conjugate_acid_of CHEBI:57582 is_a: CHEBI:23557 [Term] id: CHEBI:16128 name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:23542 alt_id: CHEBI:14081 alt_id: CHEBI:10510 def: "A dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis." [] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose" RELATED [ChEBI:] synonym: "dTDP-6-deoxy-alpha-D-xylo-4-hexulose" RELATED [ChEBI:] synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-UCBTUHGZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00687 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 relationship: is_conjugate_acid_of CHEBI:57649 is_a: CHEBI:23557 [Term] id: CHEBI:30940 name: dTDP-4-dehydro-2,6-dideoxy-D-glucose alt_id: CHEBI:23544 alt_id: CHEBI:29723 def: "A dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(2,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AONILRCSLAIOQE-VXVCUIMOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 is_a: CHEBI:23557 [Term] id: CHEBI:63264 name: dTDP-3-amino-3,6-dideoxy-alpha-D-glucose def: "A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(3-amino-3,6-dideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C16H27N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVYJLJOGNUNRJK-HALQBZCBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11925 "KEGG COMPOUND" xref: Reaxys:8098042 "Reaxys Registry Number" xref: CiteXplore:12119032 "PubMed citation" xref: CiteXplore:21142177 "PubMed citation" is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:35248 relationship: is_conjugate_acid_of CHEBI:63265 [Term] id: CHEBI:29728 name: dTDP-alpha-D-mycaminose def: "A dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component." [] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose" RELATED [ChEBI:] synonym: "dTDP-D-mycaminose" RELATED [KEGG COMPOUND:] synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJJNPDQFXCRKOA-WHRNYZGVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11933 "KEGG COMPOUND" xref: CiteXplore:17342257 "PubMed citation" xref: CiteXplore:12119032 "PubMed citation" xref: CiteXplore:21142177 "PubMed citation" xref: Reaxys:8098791 "Reaxys Registry Number" is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:35248 relationship: is_conjugate_acid_of CHEBI:63268 [Term] id: CHEBI:35249 name: dTDP-L-glucose def: "A dTDP-glucose that has formula C16H26N2O16P2." [] synonym: "2'-deoxythymidine 5'-[3-(L-glucopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-UDMICHEOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15700 [Term] id: CHEBI:28176 name: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:23545 alt_id: CHEBI:10514 def: "A dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(2,6-dideoxy-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-2,6-dideoxy-L-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AONILRCSLAIOQE-LSUSWQKBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06622 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 is_a: CHEBI:23557 [Term] id: CHEBI:27498 name: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:10515 alt_id: CHEBI:23546 def: "A dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component." [] synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose" RELATED [KEGG COMPOUND:] synonym: "C17H26N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZTVKXGCLUNKC-DHBRWODKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8741239 "Beilstein Registry Number" xref: Reaxys:8741239 "Reaxys Registry Number" xref: KEGG COMPOUND:C06623 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 is_a: CHEBI:23557 [Term] id: CHEBI:16081 name: dTDP-L-dihydrostreptose alt_id: CHEBI:10524 alt_id: CHEBI:14088 alt_id: CHEBI:23553 def: "A dTDP-sugar having dihydrostreptose as the sugar component." [] synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-L-dihydrostreptose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOULRGSWJAXPFN-RJJWCKLQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03442 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57631 is_a: CHEBI:23557 [Term] id: CHEBI:27801 name: dTDP-L-mycarose alt_id: CHEBI:23554 alt_id: CHEBI:29731 def: "A dTDP-sugar that has formula C17H28N2O14P2." [] synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-L-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-2,6-dideoxy-3-C-methyl-L-ribo-hexose" RELATED [ChEBI:] synonym: "dTDP-L-mycarose" EXACT [KEGG COMPOUND:] synonym: "C17H28N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13?,14-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WILFWCJMOXHLEQ-SQHZWGCWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11916 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:35251 name: dTDP-mannose synonym: "thymidine 5'-(3-mannopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23557 [Term] id: CHEBI:35252 name: dTDP-L-mannose def: "A dTDP-mannose that has formula C16H26N2O16P2." [] synonym: "thymidine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-CZRCVJRHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35251 [Term] id: CHEBI:15744 name: dTDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:14082 alt_id: CHEBI:23543 alt_id: CHEBI:10511 def: "A dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion." [] synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "dTDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-WPTIAVDBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00688 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 relationship: is_conjugate_acid_of CHEBI:57494 is_a: CHEBI:23557 [Term] id: CHEBI:15774 name: dTDP-beta-L-rhamnose alt_id: CHEBI:46114 alt_id: CHEBI:14083 alt_id: CHEBI:23547 alt_id: CHEBI:10518 def: "The beta-anomer of dTDP-L-rhamnose." [] synonym: "dTDP-6-deoxy-beta-L-mannose" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] synonym: "dTDP-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "dTDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-CGAXJHMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2147-59-3 "CAS Registry Number" xref: Reaxys:8098043 "Reaxys Registry Number" xref: KEGG COMPOUND:C03319 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 relationship: is_conjugate_acid_of CHEBI:57510 is_a: CHEBI:35452 [Term] id: CHEBI:35253 name: dTDP-talose synonym: "thymidine 5'-(3-talopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23557 [Term] id: CHEBI:35254 name: dTDP-L-talose def: "A dTDP-talose that has formula C16H26N2O16P2." [] synonym: "thymidine 5'-[3-(L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-QUZYTLNHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35253 [Term] id: CHEBI:17307 name: dTDP-6-deoxy-L-talose alt_id: CHEBI:14084 alt_id: CHEBI:23548 alt_id: CHEBI:10519 def: "A dTDP-sugar that has formula C16H26N2O15P2." [] synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-6-deoxy-L-talose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-QUZYTLNHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03187 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35254 relationship: is_conjugate_acid_of CHEBI:58099 is_a: CHEBI:23557 [Term] id: CHEBI:61119 name: dTDP-rhamnose def: "A dTDP-sugar having either D- or L-rhamnose as the sugar component." [] synonym: "thymidine diphosphate rhamnose" RELATED [ChEBI:] synonym: "C16H26N2O15P2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7?,8-,9+,10+,11?,12?,13?,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-ZORVDHEWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23557 [Term] id: CHEBI:35452 name: dTDP-L-rhamnose def: "A dTDP-rhamnose that has formula C16H26N2O15P2." [] synonym: "Dtdp-L-rhamnose" EXACT [ChemIDplus:] synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate rhamnose" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O15P2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61119 [Term] id: CHEBI:45868 name: dTDP-4-dehydro-beta-L-rhamnose def: "A dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis." [] synonym: "thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "DTDP-4-KETO-L-RHAMNOSE" RELATED [PDBeChem:] synonym: "dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose" RELATED [ChEBI:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-LPVGZGSHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11302803 "PubMed citation" xref: PDBeChem:TDO "PDBeChem" is_a: CHEBI:23557 relationship: is_conjugate_acid_of CHEBI:62830 [Term] id: CHEBI:63202 name: dTDP-D-ravidosamine def: "A dTDP-sugar having D-ravidosamine as the sugar component." [] synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJJNPDQFXCRKOA-ZESIZBGXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21313954 "Reaxys Registry Number" xref: CiteXplore:21264378 "PubMed citation" is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:63194 relationship: is_conjugate_acid_of CHEBI:63304 [Term] id: CHEBI:63286 name: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose def: "A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component." [] synonym: "thymidine 5'-{3-[3-amino-3,6-dideoxy-alpha-D-galactopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3-deoxy-alpha-D-fucopyranose" RELATED [ChEBI:] synonym: "C16H27N3O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVYJLJOGNUNRJK-FQLHZTMTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21264378 "PubMed citation" is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:63287 relationship: is_conjugate_acid_of CHEBI:63305 [Term] id: CHEBI:63302 name: dTDP-3-dehydro-6-deoxy-alpha-D-galactose def: "A dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component." [] synonym: "dTDP-6-deoxy-D-xylohex-3-ulose" RELATED [ChEBI:] synonym: "thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTUIYEAZCHHLMA-FFPQXXRNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12740380 "PubMed citation" is_a: CHEBI:23557 relationship: is_conjugate_acid_of CHEBI:63303 [Term] id: CHEBI:27948 name: dTDP-alpha-D-desosamine alt_id: CHEBI:23549 alt_id: CHEBI:29727 alt_id: CHEBI:10520 def: "A dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose (alpha-D-desosamine) as the sugar component." [] synonym: "thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylamino)-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-alpha-D-desosamine" EXACT [KEGG COMPOUND:] synonym: "TDP-alpha-D-desosamine" RELATED [ChEBI:] synonym: "C18H31N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H31N3O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12+,13-,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFPCARSBUVGIOB-BKRCCOPCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8741946 "Reaxys Registry Number" xref: CiteXplore:12119032 "PubMed citation" xref: KEGG COMPOUND:C11911 "KEGG COMPOUND" xref: CiteXplore:12031327 "PubMed citation" xref: CiteXplore:18327916 "PubMed citation" is_a: CHEBI:23557 relationship: is_conjugate_acid_of CHEBI:63260 [Term] id: CHEBI:63743 name: dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose def: "A dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component." [] synonym: "dTDP-3-acetamido-3-deoxy-alpha-D-fucopyranose" RELATED [ChEBI:] synonym: "thymidine 5'-{3-[3-acetamido-3,6-dideoxy-alpha-D-galactopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactose" RELATED [ChEBI:] synonym: "C18H29N3O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWQDRZJUANNJKC-HYPDDMKDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12740380 "PubMed citation" is_a: CHEBI:23557 relationship: has_functional_parent CHEBI:63287 relationship: is_conjugate_acid_of CHEBI:63676 [Term] id: CHEBI:62904 name: ethyl-dTDP def: "An organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol." [] synonym: "beta-ethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:] synonym: "ethyl-TDP" RELATED [ChEBI:] synonym: "beta-ethyl thymidine diphosphate" RELATED [ChEBI:] synonym: "ethyl thymidine triphosphate" RELATED [ChEBI:] synonym: "beta-monoethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:] synonym: "thymidine 5'-(P(2)-ethyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-monoethyl thymidine diphosphate" RELATED [ChEBI:] synonym: "ethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:] synonym: "C12H20N2O11P2" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O11P2/c1-3-22-26(18,19)25-27(20,21)23-6-9-8(15)4-10(24-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,13,16,17)/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBJAIIFAWKZKKV-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62889 relationship: has_functional_parent CHEBI:18075 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:28846 name: dCDP alt_id: CHEBI:10492 alt_id: CHEBI:49966 alt_id: CHEBI:19241 def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C9H15N3O10P2." [] synonym: "D-1beta-Ribofuranosylcytosine diphosphate" RELATED [ChemIDplus:] synonym: "2'-deoxycytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "dCDP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxycytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "deoxycytidine diphosphate" RELATED [ChEBI:] synonym: "C9H15N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:800-73-7 "CAS Registry Number" is_a: CHEBI:37092 is_a: CHEBI:37037 relationship: is_conjugate_acid_of CHEBI:58593 [Term] id: CHEBI:27964 name: 5-methyldeoxycytidine 5'-(trihydrogen diphosphate) alt_id: CHEBI:12144 alt_id: CHEBI:20611 alt_id: CHEBI:2096 def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H17N3O10P2." [] synonym: "2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldeoxycytidine diphosphate" RELATED [ChEBI:] synonym: "5-Methyldeoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFOWZBOBJJZAP-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04187 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:37037 relationship: is_conjugate_acid_of CHEBI:58541 [Term] id: CHEBI:835 name: 2'-deoxy-5-hydroxymethyl-CDP def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H17N3O11P2." [] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-diphosphate" RELATED [ChEBI:] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphoric acid mono-(5-hydroxymethyl-2'-deoxy-cytidin-5'-yl ester)" RELATED [ChEBI:] synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQKDPSTWKKMBPM-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11038 "KEGG COMPOUND" xref: Beilstein:64127 "Beilstein Registry Number" is_a: CHEBI:37037 relationship: has_functional_parent CHEBI:17239 [Term] id: CHEBI:41822 name: 2',3'-didehydro-3'-deoxythymidine 5'-diphosphate is_a: CHEBI:27001 is_a: CHEBI:37037 [Term] id: CHEBI:37043 name: pyrimidine 2'-deoxyribonucleoside 5'-triphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26435 is_a: CHEBI:26436 is_a: CHEBI:16381 [Term] id: CHEBI:17625 name: dUTP alt_id: CHEBI:10533 alt_id: CHEBI:14095 alt_id: CHEBI:19264 def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H15N2O14P3." [] synonym: "2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dUTP" EXACT [KEGG COMPOUND:] synonym: "2'-Deoxyuridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "2'-deoxyuridine 5'-triphosphate" RELATED [ChEBI:] synonym: "C9H15N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:470155 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00460 "KEGG COMPOUND" is_a: CHEBI:37043 relationship: is_conjugate_acid_of CHEBI:58212 is_a: CHEBI:23641 [Term] id: CHEBI:62903 name: ethyl-dUTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol." [] synonym: "gamma-ethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "monoethyl 2'-deoxyuridine-triphosphate" RELATED [ChEBI:] synonym: "ethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "2'-deoxyuridine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N2O14P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N2O14P3/c1-2-23-28(17,18)26-30(21,22)27-29(19,20)24-6-8-7(14)5-10(25-8)13-4-3-9(15)12-11(13)16/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,12,15,16)/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSZWVJYQEOARCE-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5639653 "Patent" xref: Reaxys:14951817 "Reaxys Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:17625 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:18077 name: dTTP alt_id: CHEBI:14093 alt_id: CHEBI:27000 alt_id: CHEBI:46175 alt_id: CHEBI:10530 def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H17N2O14P3." [] synonym: "2'-deoxythymidine triphosphate" RELATED [ChemIDplus:] synonym: "dThd5'PPP" RELATED [CBN:] synonym: "deoxy-TTP" RELATED [ChemIDplus:] synonym: "pppdT" RELATED [CBN:] synonym: "thymidine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-TTP" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "TTP" RELATED [KEGG COMPOUND:] synonym: "Deoxythymidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxythymidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "dTTP" EXACT [KEGG COMPOUND:] synonym: "C10H17N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:71453 "Beilstein Registry Number" xref: ChEMBL:422821 "ChEMBL COMPOUND" xref: Wikipedia:Deoxythymidine_Triphosphate "Wikipedia" xref: ChemIDplus:365-08-2 "CAS Registry Number" xref: PDBeChem:TTP "PDBeChem" xref: KEGG COMPOUND:C00459 "KEGG COMPOUND" is_a: CHEBI:37043 relationship: is_conjugate_acid_of CHEBI:58370 is_a: CHEBI:27001 [Term] id: CHEBI:62900 name: ethyl-dTTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol." [] synonym: "gamma-ethyl thymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-ethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "thymidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl thymidine triphosphate" RELATED [ChEBI:] synonym: "ethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl thymidine triphosphate" RELATED [ChEBI:] synonym: "ethyl-TTP" RELATED [ChEBI:] synonym: "C12H21N2O14P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N2O14P3/c1-3-24-29(18,19)27-31(22,23)28-30(20,21)25-6-9-8(15)4-10(26-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,13,16,17)/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYVRUAWQXSISCO-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:18077 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:16311 name: dCTP alt_id: CHEBI:19243 alt_id: CHEBI:14072 alt_id: CHEBI:10494 def: "A 2'-deoxycytidine phosphate having cytosine as the nucleobase." [] synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "dCTP" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H16N3O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:659165 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2056-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00458 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:37043 relationship: is_conjugate_acid_of CHEBI:57724 [Term] id: CHEBI:836 name: 2'-deoxy-5-hydroxymethyl-CTP def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H18N3O14P3." [] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H18N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLHNIFPAUZVLLA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11039 "KEGG COMPOUND" is_a: CHEBI:37043 relationship: has_functional_parent CHEBI:17677 [Term] id: CHEBI:61766 name: 5-methyl-dCTP alt_id: CHEBI:40078 def: "A 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase." [] synonym: "2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl deoxycytidine-5'-triphosphate" RELATED [ChemIDplus:] synonym: "5-Methyl deoxycytidine-triphosphate" RELATED [ChemIDplus:] synonym: "5-Methyl-2'-deoxycytidine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "5-Methyl-dctp" EXACT [ChemIDplus:] synonym: "5-Methyldeoxycytidine triphosphate" RELATED [ChemIDplus:] synonym: "2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)" RELATED [PDBeChem:] synonym: "C10H18N3O13P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGYHUCPPLJOZIX-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22003-12-9 "CAS Registry Number" xref: Reaxys:871581 "Reaxys Registry Number" xref: PDBeChem:523 "PDBeChem" is_a: CHEBI:37043 is_a: CHEBI:37092 relationship: is_conjugate_acid_of CHEBI:61731 [Term] id: CHEBI:37069 name: pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37061 is_a: CHEBI:26436 is_a: CHEBI:37073 [Term] id: CHEBI:37014 name: 2'-deoxyribonucleoside 3'-phosphate synonym: "2'-deoxyribonucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16492 is_a: CHEBI:19260 [Term] id: CHEBI:19252 name: 2'-deoxyribonucleoside 3'-monophosphate synonym: "2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:19257 is_a: CHEBI:37014 [Term] id: CHEBI:37016 name: 2'-deoxyribonucleoside 5'-phosphate synonym: "2'-deoxyribonucleoside 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16701 is_a: CHEBI:19260 [Term] id: CHEBI:18241 name: 2'-deoxyribonucleoside 5'-monophosphate alt_id: CHEBI:13587 alt_id: CHEBI:4423 alt_id: CHEBI:11395 alt_id: CHEBI:19253 alt_id: CHEBI:23637 alt_id: CHEBI:14120 alt_id: CHEBI:4425 def: "A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position." [] synonym: "2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] synonym: "2'-Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxynucleoside 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxynucleoside 5'-phosphate" RELATED [UniProt:] synonym: "Deoxynucleoside phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10O6PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00676 "KEGG COMPOUND" xref: KEGG COMPOUND:C03607 "KEGG COMPOUND" is_a: CHEBI:37016 is_a: CHEBI:19257 [Term] id: CHEBI:18326 name: cyclobutadipyrimidine bis(deoxyribonucleotide) alt_id: CHEBI:14045 alt_id: CHEBI:3998 alt_id: CHEBI:23455 is_a: CHEBI:38923 is_a: CHEBI:18241 [Term] id: CHEBI:16350 name: 2'-deoxyribonucleoside 5'-diphosphate alt_id: CHEBI:37071 alt_id: CHEBI:4424 alt_id: CHEBI:14119 is_a: CHEBI:37016 [Term] id: CHEBI:16381 name: 2'-deoxyribonucleoside 5'-triphosphate alt_id: CHEBI:4426 alt_id: CHEBI:14121 alt_id: CHEBI:37072 synonym: "O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:61560 is_a: CHEBI:37016 [Term] id: CHEBI:37073 name: 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37016 [Term] id: CHEBI:40869 name: 2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose is_a: CHEBI:19569 [Term] id: CHEBI:46399 name: 6-amino-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one is_a: CHEBI:47975 is_a: CHEBI:21731 is_a: CHEBI:19569 [Term] id: CHEBI:55398 name: 2-deoxyribose triphosphate def: "A 2-deoxyribose phosphate bearing a triphosphate substituent at an unspecified position." [] synonym: "deoxyribose triphosphates" RELATED [ChEBI:] synonym: "deoxyribose triphosphate" RELATED [ChEBI:] synonym: "2-deoxyribose triphosphates" RELATED [ChEBI:] is_a: CHEBI:19569 [Term] id: CHEBI:31464 name: 2-deoxyribose 5-triphosphate def: "A 2-deoxyribose triphosphate with the triphosphate group at the 5-position." [] synonym: "2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyribose triphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGYGUKCLUFVVQO-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12347 "KEGG COMPOUND" xref: Beilstein:6540370 "Beilstein Registry Number" is_a: CHEBI:55398 relationship: has_functional_parent CHEBI:28816 [Term] id: CHEBI:20568 name: 5-deoxyribose phosphate synonym: "5-deoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 [Term] id: CHEBI:48462 name: 5-deoxy-alpha-D-ribose 1-phosphate def: "A 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position." [] synonym: "5-deoxy-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Deoxyribose-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-Deoxy-alpha-D-ribose-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-deoxy-1-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXQFKXPJJNBLSU-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16637 "KEGG COMPOUND" xref: KEGG COMPOUND:72448-60-3 "CAS Registry Number" xref: Reaxys:8320055 "Reaxys Registry Number" xref: Beilstein:8320055 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16300 relationship: is_conjugate_acid_of CHEBI:58749 is_a: CHEBI:20568 [Term] id: CHEBI:47894 name: 1,2-dideoxyribose phosphate synonym: "1,2-dideoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 [Term] id: CHEBI:39964 name: 1,2-dideoxyribofuranose 5-phosphate relationship: has_functional_parent CHEBI:33942 is_a: CHEBI:47894 [Term] id: CHEBI:42351 name: 1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate relationship: has_functional_parent CHEBI:48209 is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:55502 is_a: CHEBI:47894 [Term] id: CHEBI:47920 name: 2,3-dideoxyribose phosphate synonym: "2,3-dideoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 [Term] id: CHEBI:41852 name: 2,3-didehydro-2,3-dideoxyribofuranose 5-phosphate is_a: CHEBI:47920 [Term] id: CHEBI:46459 name: [(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:23634 [Term] id: CHEBI:4431 name: deoxyribonucleotide def: "A nucleotide in which the ribose moiety has one or more of its hydroxy groups substituted by hydrogen." [] synonym: "deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:23634 [Term] id: CHEBI:47929 name: 3'-deoxyribonucleotide synonym: "3'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:47018 is_a: CHEBI:4431 [Term] id: CHEBI:45829 name: 3'-deoxy-2'-O,3'-C,5-trimethyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:47929 is_a: CHEBI:47930 [Term] id: CHEBI:53144 name: 5'-deoxyribonucleotide is_a: CHEBI:4431 [Term] id: CHEBI:53143 name: pyrimidine 5'-deoxyribonucleotide def: "A 5'-deoxyribonucleotide compound having a pyrimidine-derived nucleobase." [] synonym: "pyrimidine 5'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26441 is_a: CHEBI:53144 [Term] id: CHEBI:53145 name: 5'-amino-5'-deoxyuridine-2-phosphate def: "A 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position." [] synonym: "5'-amino-5'-deoxyuridine 2'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N3O8P" RELATED FORMULA [ChEBI:] synonym: "NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-3-4-6(14)7(20-21(16,17)18)8(19-4)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCSWNBDMPUOLO-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5998809 "Beilstein Registry Number" is_a: CHEBI:53144 [Term] id: CHEBI:26562 name: ribose phosphate synonym: "ribose phosphates" RELATED [ChEBI:] synonym: "ribose phosphate" EXACT [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:26975 name: thioribose phosphate synonym: "thioribose phosphates" RELATED [ChEBI:] synonym: "thioribose phosphate" EXACT [ChEBI:] is_a: CHEBI:26562 is_a: CHEBI:26976 [Term] id: CHEBI:27859 name: S-methyl-5-thio-alpha-D-ribose 1-phosphate alt_id: CHEBI:12770 alt_id: CHEBI:12769 alt_id: CHEBI:12767 alt_id: CHEBI:30309 alt_id: CHEBI:20614 alt_id: CHEBI:2102 alt_id: CHEBI:30310 alt_id: CHEBI:20616 def: "A thioribose phosphate that has formula C6H13O7PS." [] synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "S-Methyl-5-thio-alpha-D-ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTFITTQBRJDSTL-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04188 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:35159 relationship: is_conjugate_acid_of CHEBI:58533 is_a: CHEBI:26975 [Term] id: CHEBI:21080 name: ribose diphosphate synonym: "ribose diphosphate" EXACT [ChEBI:] synonym: "ribose diphosphates" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:28662 name: D-ribose 5-diphosphate alt_id: CHEBI:21082 alt_id: CHEBI:4237 def: "A ribose diphosphate that has formula C5H12O11P2." [] synonym: "D-ribose 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUQMUVMFEODVAE-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01095 "KEGG COMPOUND" is_a: CHEBI:21080 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:4235 name: D-ribose 1-diphosphate def: "A ribose diphosphate that has formula C5H12O11P2." [] synonym: "D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFCVBEAOTXDWNE-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06248 "KEGG COMPOUND" is_a: CHEBI:21080 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:28764 name: alpha-D-ribose 1-diphosphate alt_id: CHEBI:22411 alt_id: CHEBI:10268 def: "A D-ribose 1-diphosphate that has formula C5H12O11P2." [] synonym: "1-O-[hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFCVBEAOTXDWNE-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:4235 [Term] id: CHEBI:12164 name: 5-phosphoribosyl diphosphate is_a: CHEBI:21080 is_a: CHEBI:35158 [Term] id: CHEBI:48956 name: 5-O-phosphono-D-ribofuranosyl diphosphate def: "A 5-phosphoribosyl diphosphate that has formula C5H13O14P3." [] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphorylribose-1-pyrophosphate" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-phosphate 1-pyrophosphate" RELATED [ChemIDplus:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:97-55-2 "CAS Registry Number" xref: Beilstein:1273542 "Beilstein Registry Number" xref: ChEMBL:705112 "ChEMBL COMPOUND" is_a: CHEBI:12164 [Term] id: CHEBI:17111 name: 5-O-phosphono-alpha-D-ribofuranosyl diphosphate alt_id: CHEBI:12159 alt_id: CHEBI:12160 alt_id: CHEBI:2121 alt_id: CHEBI:45139 alt_id: CHEBI:20625 def: "A derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position." [] synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PRib-PP" RELATED [CBN:] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "phosphoribosyl pyrophosphate" RELATED [ChemIDplus:] synonym: "5-Phosphoribosyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl 1-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "PRPP" RELATED [KEGG COMPOUND:] synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" RELATED [KEGG COMPOUND:] synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" RELATED [PDBeChem:] synonym: "phosphoribosylpyrophosphate" RELATED [ChEBI:] synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:60403 "Beilstein Registry Number" xref: KEGG COMPOUND:C00119 "KEGG COMPOUND" xref: PDBeChem:PRP "PDBeChem" xref: ChemIDplus:7540-64-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:48956 relationship: is_conjugate_acid_of CHEBI:58017 [Term] id: CHEBI:48955 name: 5-O-phosphono-beta-D-ribofuranosyl diphosphate def: "A 5-O-phosphono-D-ribofuranosyl diphosphate that has formula C5H13O14P3." [] synonym: "5-O-phosphono-beta-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6879552 "Beilstein Registry Number" is_a: CHEBI:48956 [Term] id: CHEBI:26563 name: ribose triphosphate synonym: "ribose triphosphates" RELATED [ChEBI:] synonym: "ribose triphosphate" EXACT [ChEBI:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:929 name: 2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate def: "A ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position." [] synonym: "2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine" RELATED [ChEBI:] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diaminopyrimidine nucleoside triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H18N5O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXOALRUOMUPMC-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05923 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:26563 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:18159 name: ribose 5-triphosphate alt_id: CHEBI:15049 alt_id: CHEBI:8847 synonym: "ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ribose triphosphate" RELATED [UniProt:] synonym: "Ribose triphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:62746-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33942 is_a: CHEBI:26563 [Term] id: CHEBI:28232 name: D-ribose 5-triphosphate alt_id: CHEBI:4239 alt_id: CHEBI:21084 def: "A ribose 5-triphosphate that has formula C5H13O14P3." [] synonym: "D-ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-triphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h1,3-5,7-9H,2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBGQTWSTXIMEHK-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1717685 "Beilstein Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" xref: ChemIDplus:62746-84-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:18159 [Term] id: CHEBI:35158 name: ribose bisphosphate synonym: "ribose bisphosphates" RELATED [ChEBI:] synonym: "ribose bisphosphate" EXACT [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:17994 name: D-ribose 1,5-diphosphate alt_id: CHEBI:21079 alt_id: CHEBI:13012 alt_id: CHEBI:4234 def: "A ribose bisphosphate having two monophosphate groups at the 1- and 5-positions." [] synonym: "D-Ribofuranose, 1,5-bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-ribofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribose-1,5-diphosphate" RELATED [ChemIDplus:] synonym: "Ribose-1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "1,5-di-O-phosphono-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 1,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAAFZMYJJHWUPN-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14689-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01151 "KEGG COMPOUND" is_a: CHEBI:35158 relationship: has_functional_parent CHEBI:16988 relationship: is_conjugate_acid_of CHEBI:58345 [Term] id: CHEBI:35159 name: ribose monophosphate synonym: "ribose monophosphates" RELATED [ChEBI:] synonym: "ribose monophosphate" EXACT [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:35425 name: D-ribose 1-phosphate alt_id: CHEBI:21081 alt_id: CHEBI:4236 def: "A ribose monophosphate that has formula C5H11O8P." [] synonym: "D-ribose 1-phosphates" RELATED [ChEBI:] synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJDFQJKERBOBM-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00620 "KEGG COMPOUND" is_a: CHEBI:35159 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:16300 name: alpha-D-ribose 1-phosphate alt_id: CHEBI:45482 alt_id: CHEBI:12330 alt_id: CHEBI:10269 alt_id: CHEBI:12329 alt_id: CHEBI:45429 alt_id: CHEBI:22412 def: "The 1-phospho derivative of alpha-D-ribose." [] synonym: "alpha-D-ribose 1-phosphate" EXACT [ChEBI:] synonym: "alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "1-phospho-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "Ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: ChEMBL:705127 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00442 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 relationship: is_conjugate_acid_of CHEBI:57720 is_a: CHEBI:35425 [Term] id: CHEBI:17797 name: D-ribose 5-phosphate alt_id: CHEBI:21083 alt_id: CHEBI:15048 alt_id: CHEBI:4238 alt_id: CHEBI:13013 def: "A ribose monophosphate that has formula C5H11O8P." [] synonym: "D-ribose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphono-D-ribose" RELATED [ChEBI:] synonym: "D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728061 "Beilstein Registry Number" xref: KEGG COMPOUND:C00117 "KEGG COMPOUND" xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number" xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" is_a: CHEBI:35159 relationship: has_functional_parent CHEBI:16988 relationship: is_conjugate_acid_of CHEBI:58273 [Term] id: CHEBI:45425 name: 5-O-phosphono-beta-D-ribofuranose is_a: CHEBI:17797 [Term] id: CHEBI:52742 name: D-ribofuranose 5-phosphate def: "The furanose form of D-ribose 5-phosphate." [] synonym: "D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVPXOYAKDPRHY-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C00117 "KEGG COMPOUND" xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number" xref: ChEMBL:670760 "ChEMBL COMPOUND" is_a: CHEBI:17797 relationship: has_functional_parent CHEBI:47013 [Term] id: CHEBI:18189 name: alpha-D-ribose 5-phosphate alt_id: CHEBI:10270 alt_id: CHEBI:22413 alt_id: CHEBI:12331 def: "A D-ribose 5-phosphate that has formula C5H11O8P." [] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-ribose 5-phosphate" EXACT [UniProt:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVPXOYAKDPRHY-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:704853 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03736 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:17797 [Term] id: CHEBI:29114 name: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine alt_id: CHEBI:927 alt_id: CHEBI:19368 alt_id: CHEBI:11446 def: "A hydroxypyrimidine that has formula C9H16N5O8P." [] synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine" RELATED [KEGG COMPOUND:] synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01304 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:38338 is_a: CHEBI:38340 relationship: is_conjugate_acid_of CHEBI:58614 [Term] id: CHEBI:18413 name: 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine alt_id: CHEBI:971 alt_id: CHEBI:11474 def: "A ribose monophosphate that has formula C8H16N3O8P." [] synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosylformylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "C8H16N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCOGCVKOAOZQM-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04640 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:35359 relationship: is_conjugate_acid_of CHEBI:58478 [Term] id: CHEBI:18337 name: 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil alt_id: CHEBI:20546 alt_id: CHEBI:59550 alt_id: CHEBI:12108 alt_id: CHEBI:2032 def: "An N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue." [] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-6-(5'-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZEXYCAGPMYXLX-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01268 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 relationship: is_conjugate_acid_of CHEBI:58453 is_a: CHEBI:22532 [Term] id: CHEBI:18349 name: N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:20499 alt_id: CHEBI:12623 alt_id: CHEBI:1983 def: "A ribose monophosphate that has formula C7H15N2O8P." [] synonym: "Glycineamide ribonucleotide" RELATED [ChemIDplus:] synonym: "N-glycyl-5-O-phosphono-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Phosphoribosylglycineamide" RELATED [ChemIDplus:] synonym: "Glycineamideribotide" RELATED [ChemIDplus:] synonym: "Glycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "GAR" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosylglycinamide" RELATED [KEGG COMPOUND:] synonym: "N1-(5-Phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "C7H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBQMLSFOUZUIOB-HJZCUYRDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03838 "KEGG COMPOUND" is_a: CHEBI:35159 is_a: CHEBI:21731 relationship: is_conjugate_acid_of CHEBI:58457 [Term] id: CHEBI:16837 name: alpha-ribazole 5'-phosphate alt_id: CHEBI:45218 alt_id: CHEBI:45255 alt_id: CHEBI:30599 alt_id: CHEBI:12622 alt_id: CHEBI:7355 alt_id: CHEBI:21797 def: "A dimethylbenzimidazole that has formula C14H19N2O7P." [] synonym: "alpha-ribazole-5'-P" RELATED [ChemIDplus:] synonym: "5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate" RELATED [ChemIDplus:] synonym: "ALPHA-RIBAZOLE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER" RELATED [PDBeChem:] synonym: "N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole" RELATED [ChemIDplus:] synonym: "alpha-ribazole 5'-phosphate" EXACT [IUBMB:] synonym: "N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "C14H19N2O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:627989 "Beilstein Registry Number" xref: PDBeChem:RBZ "PDBeChem" xref: PDBeChem:RIC "PDBeChem" xref: ChemIDplus:975-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C04778 "KEGG COMPOUND" is_a: CHEBI:35159 is_a: CHEBI:47917 relationship: has_functional_parent CHEBI:10329 relationship: is_conjugate_acid_of CHEBI:57918 is_a: CHEBI:23809 [Term] id: CHEBI:17284 name: 5-phospho-D-ribosylamine alt_id: CHEBI:12162 alt_id: CHEBI:12165 def: "A ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre." [] synonym: "5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO7P" RELATED FORMULA [ChEBI:] synonym: "NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35159 is_a: CHEBI:26568 relationship: is_conjugate_acid_of CHEBI:58089 [Term] id: CHEBI:37737 name: 5-phospho-beta-D-ribosylamine alt_id: CHEBI:20626 alt_id: CHEBI:42834 alt_id: CHEBI:12161 alt_id: CHEBI:2123 def: "The beta-anomer of 5-phospho-D-ribosylamine." [] synonym: "5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phospho-beta-D-ribosylamine" EXACT [KEGG COMPOUND:] synonym: "C5H12NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03090 "KEGG COMPOUND" is_a: CHEBI:17284 relationship: is_conjugate_acid_of CHEBI:58681 [Term] id: CHEBI:16805 name: [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid alt_id: CHEBI:11197 alt_id: CHEBI:18972 alt_id: CHEBI:577 def: "An imidazolyl carboxylic acid that has formula C10H15N2O9P." [] synonym: "[1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phosphoribosyl)imidazol-4-ylacetic acid" RELATED [UniProt:] synonym: "1-(5-Phosphoribosyl)imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "C10H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)n1cnc(CC(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04437 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:38307 relationship: is_conjugate_acid_of CHEBI:57903 [Term] id: CHEBI:39699 name: 1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:47917 is_a: CHEBI:35159 [Term] id: CHEBI:44927 name: 5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 is_a: CHEBI:47917 [Term] id: CHEBI:45269 name: 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 is_a: CHEBI:47917 [Term] id: CHEBI:45146 name: 5-O-phosphono-D-ribofuranosylbenzene is_a: CHEBI:20857 is_a: CHEBI:35159 [Term] id: CHEBI:45140 name: 2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:48036 is_a: CHEBI:35159 [Term] id: CHEBI:41817 name: 5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:47917 is_a: CHEBI:35159 [Term] id: CHEBI:42506 name: formycin A 5'-monophosphate relationship: has_functional_parent CHEBI:42452 is_a: CHEBI:35159 [Term] id: CHEBI:48582 name: ADP-D-ribose 1'',2''-cyclic phosphate def: "A ribose monophosphate that has formula C15H22N5O16P3." [] synonym: "ADP-ribose 1''-2'' cyclic phosphate" RELATED [ChEBI:] synonym: "ADP-ribose 1'',2''-cyclic phosphate" RELATED [ChEBI:] synonym: "Appr>p" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(1,2-O-phospho-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N5O16P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPSPRYXPOGPCPM-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7562061 "Beilstein Registry Number" is_a: CHEBI:35159 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:48584 name: ADP-D-ribose 1''-phosphate def: "The 1''-phosphate derivative of ADP-D-ribose." [] synonym: "adenosine 5'-[3-(1-O-phosphono-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-ribose 1''-phosphate" RELATED [ChEBI:] synonym: "Appr1p" RELATED [ChEBI:] synonym: "C15H24N5O17P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUNFRFHBHMFVPH-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35159 relationship: is_conjugate_acid_of CHEBI:58753 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:59546 name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate def: "5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." [] synonym: "2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "APy" RELATED [ChEBI:] synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:] synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:38338 is_a: CHEBI:38337 is_a: CHEBI:21731 is_a: CHEBI:35159 relationship: is_conjugate_acid_of CHEBI:59545 [Term] id: CHEBI:35160 name: phosphomethylribose synonym: "phosphomethylribose" EXACT [ChEBI:] synonym: "phosphomethylriboses" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:16588 name: D-hamamelose 2(1)-(dihydrogen phosphate) alt_id: CHEBI:12989 alt_id: CHEBI:21035 alt_id: CHEBI:4193 def: "The 2(1)-phospho derivative of D-hamamelose." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Hamamelose 2(1)-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIOZVCDMYGAYCJ-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03606 "KEGG COMPOUND" is_a: CHEBI:35160 relationship: has_functional_parent CHEBI:18004 relationship: is_conjugate_acid_of CHEBI:57828 [Term] id: CHEBI:37292 name: 1-(phosphoribosyl)imidazole synonym: "1-(phosphoribosyl)imidazoles" RELATED [ChEBI:] is_a: CHEBI:37293 is_a: CHEBI:26562 [Term] id: CHEBI:28413 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid alt_id: CHEBI:575 alt_id: CHEBI:12103 alt_id: CHEBI:18968 def: "An imidazole-4-carboxylic acid that has formula C9H14N3O9P." [] synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Phosphoribosyl-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole" RELATED [KEGG COMPOUND:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid" EXACT [UniProt:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04751 "KEGG COMPOUND" is_a: CHEBI:37292 is_a: CHEBI:38306 relationship: is_conjugate_acid_of CHEBI:58564 is_a: CHEBI:22512 [Term] id: CHEBI:28843 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole alt_id: CHEBI:12101 alt_id: CHEBI:2655 alt_id: CHEBI:18969 def: "An aminoimidazole that has formula C8H14N3O7P." [] synonym: "1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Phosphoribosyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "AIR" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "Aminoimidazole ribotide" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phospho-D-ribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-5-aminoimidazole" RELATED [ChEBI:] synonym: "C8H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDACUKOKVHBVHJ-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25635-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C03373 "KEGG COMPOUND" is_a: CHEBI:37292 relationship: is_conjugate_acid_of CHEBI:58592 is_a: CHEBI:22512 [Term] id: CHEBI:28208 name: 1-(5-phosphoribosyl)-4-succinamido-5-aminoimidazole alt_id: CHEBI:18971 alt_id: CHEBI:576 is_a: CHEBI:37292 [Term] id: CHEBI:44346 name: 4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine is_a: CHEBI:37292 is_a: CHEBI:35716 [Term] id: CHEBI:43272 name: (4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid is_a: CHEBI:38306 is_a: CHEBI:37292 [Term] id: CHEBI:44240 name: 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate is_a: CHEBI:37292 [Term] id: CHEBI:41336 name: 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid is_a: CHEBI:37292 is_a: CHEBI:38306 is_a: CHEBI:22512 [Term] id: CHEBI:26561 name: ribonucleotide synonym: "ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:26562 [Term] id: CHEBI:26400 name: purine ribonucleotide synonym: "purine ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26395 is_a: CHEBI:26561 [Term] id: CHEBI:37020 name: purine ribonucleoside 3'-monophosphate synonym: "purine ribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 is_a: CHEBI:26400 is_a: CHEBI:37009 [Term] id: CHEBI:28931 name: 3'-AMP alt_id: CHEBI:1333 alt_id: CHEBI:22241 def: "An adenosine 3'-phosphate that has formula C10H14N5O7P." [] synonym: "synadenylic acid" RELATED [ChemIDplus:] synonym: "3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3'-monophosphate" RELATED [ChEBI:] synonym: "3'-AMP" EXACT [KEGG COMPOUND:] synonym: "AMP 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "3'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "3'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Adenosine-3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:670706 "ChEMBL COMPOUND" xref: Gmelin:905125 "Gmelin Registry Number" xref: Beilstein:54478 "Beilstein Registry Number" xref: KEGG COMPOUND:C01367 "KEGG COMPOUND" xref: KEGG COMPOUND:84-21-9 "CAS Registry Number" xref: ChemIDplus:84-21-9 "CAS Registry Number" is_a: CHEBI:37097 is_a: CHEBI:37020 relationship: is_conjugate_acid_of CHEBI:60880 [Term] id: CHEBI:28072 name: guanosine 3'-monophosphate alt_id: CHEBI:24447 alt_id: CHEBI:5567 alt_id: CHEBI:42888 alt_id: CHEBI:39948 def: "A guanosine 3'-phosphate compound with a monophosphate group at the 3'-position." [] synonym: "3'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Guo-3'-P" RELATED [KEGG COMPOUND:] synonym: "3'-GMP" RELATED [KEGG COMPOUND:] synonym: "3'-Guanylic acid" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Gp" RELATED [KEGG COMPOUND:] synonym: "GUANOSINE-3'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPUTNZENXVHJC-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:117-68-0 "CAS Registry Number" xref: Gmelin:909702 "Gmelin Registry Number" xref: Beilstein:59480 "Beilstein Registry Number" xref: KEGG COMPOUND:C06193 "KEGG COMPOUND" xref: PDBeChem:3GP "PDBeChem" is_a: CHEBI:37120 is_a: CHEBI:37020 relationship: is_conjugate_acid_of CHEBI:60732 [Term] id: CHEBI:55554 name: inosine 3'-monophosphate def: "An inosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "3'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XALREVCCJXUVAL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24843 is_a: CHEBI:37020 [Term] id: CHEBI:37021 name: purine ribonucleoside 5'-monophosphate synonym: "purine ribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 is_a: CHEBI:26400 is_a: CHEBI:37010 [Term] id: CHEBI:21865 name: N(6)-dimethylallyladenosine 5'-monophosphate synonym: "N(6)-dimethylallyladenosine 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:20837 name: 9-ribosyldihydrozeatin 5'-monophosphate is_a: CHEBI:21865 [Term] id: CHEBI:20839 name: 9-ribosylzeatin 5'-monophosphate is_a: CHEBI:21865 [Term] id: CHEBI:20834 name: 9-ribosyl-cis-zeatin 5'-monophosphate is_a: CHEBI:20839 [Term] id: CHEBI:15819 name: N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate) alt_id: CHEBI:12659 alt_id: CHEBI:12661 alt_id: CHEBI:21864 alt_id: CHEBI:7408 def: "The N(6)-dimethylallyl derivative of adenosine 5'-(dihydrogen phosphate)." [] synonym: "N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C15H22N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUISZFLWBAPRBR-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04713 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57526 is_a: CHEBI:21865 [Term] id: CHEBI:17345 name: GMP alt_id: CHEBI:42647 alt_id: CHEBI:47450 alt_id: CHEBI:14381 alt_id: CHEBI:40119 alt_id: CHEBI:5228 alt_id: CHEBI:13341 alt_id: CHEBI:42831 alt_id: CHEBI:42887 alt_id: CHEBI:24449 alt_id: CHEBI:42979 alt_id: CHEBI:24450 def: "A guanosine 5'-phosphate that has formula C10H14N5O8P." [] synonym: "5'-GMP" RELATED [ChemIDplus:] synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-guanylic acid" RELATED [PDBeChem:] synonym: "Guanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "GMP" EXACT [KEGG COMPOUND:] synonym: "Guanylic acid" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:129502 "ChEMBL COMPOUND" xref: PDBeChem:GrF10 "PDBeChem" xref: PDBeChem:5GPrF10 "PDBeChem" xref: KEGG COMPOUND:85-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00144 "KEGG COMPOUND" xref: ChemIDplus:85-32-5 "CAS Registry Number" is_a: CHEBI:37121 is_a: CHEBI:37021 relationship: is_conjugate_acid_of CHEBI:58115 [Term] id: CHEBI:17825 name: 7-methylguanosine 5'-phosphate alt_id: CHEBI:2275 alt_id: CHEBI:12259 alt_id: CHEBI:20795 def: "A purine ribonucleoside 5'-monophosphate that has formula C11H17N5O8P." [] synonym: "7-methylguanosine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7-methyl-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methylguanosine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C11H17N5O8P" RELATED FORMULA [ChEBI:] synonym: "C11H17N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKQNZVJJXPUQA-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17345 relationship: is_conjugate_acid_of CHEBI:58285 is_a: CHEBI:37021 [Term] id: CHEBI:50324 name: GMP residue alt_id: CHEBI:42613 alt_id: CHEBI:50304 synonym: "GUANOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "5'-guanylic acid residue" RELATED [ChEBI:] synonym: "-G-" RELATED [CBN:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] xref: PDBeChem:G25 "PDBeChem" is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17345 [Term] id: CHEBI:53100 name: GMP 5'-end residue def: "The 5'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17345 [Term] id: CHEBI:53114 name: GMP 3'-end residue def: "The 3'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17345 [Term] id: CHEBI:17202 name: IMP alt_id: CHEBI:13373 alt_id: CHEBI:43418 alt_id: CHEBI:19271 alt_id: CHEBI:47501 alt_id: CHEBI:12057 alt_id: CHEBI:13372 alt_id: CHEBI:43524 alt_id: CHEBI:5849 alt_id: CHEBI:43563 alt_id: CHEBI:12063 alt_id: CHEBI:43611 alt_id: CHEBI:43475 alt_id: CHEBI:14457 def: "An inosine phosphate that is inosine in which a monophosphate group is located at the 5'-position." [] synonym: "5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-inosine-5'-monophosphate" RELATED [ChEBI:] synonym: "inosinic acid" RELATED [PDBeChem:] synonym: "IMP" EXACT [KEGG COMPOUND:] synonym: "5'-Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "Inosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "5'-Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-Inosinate" RELATED [KEGG COMPOUND:] synonym: "5'-IMP" RELATED [KEGG COMPOUND:] synonym: "Inosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H13N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:781325 "ChEMBL COMPOUND" xref: Gmelin:528845 "Gmelin Registry Number" xref: Beilstein:630517 "Beilstein Registry Number" xref: ChemIDplus:131-99-7 "CAS Registry Number" xref: PDBeChem:IrF10 "PDBeChem" xref: PDBeChem:IMPrF10 "PDBeChem" xref: KEGG COMPOUND:C00130 "KEGG COMPOUND" xref: KEGG COMPOUND:131-99-7 "CAS Registry Number" is_a: CHEBI:37021 relationship: is_conjugate_acid_of CHEBI:58053 is_a: CHEBI:24843 [Term] id: CHEBI:15652 name: 5'-xanthylic acid alt_id: CHEBI:15324 alt_id: CHEBI:27328 alt_id: CHEBI:10938 alt_id: CHEBI:10067 def: "A xanthosine 5'-phosphate that has formula C10H13N4O9P." [] synonym: "5'-xanthylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9-D-ribosylxanthine)-5'-phosphate" RELATED [ChEBI:] synonym: "(9-D-Ribosylxanthine)-5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Xanthylic acid" RELATED [KEGG COMPOUND:] synonym: "XMP" RELATED [KEGG COMPOUND:] synonym: "Xanthosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H13N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:780194 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00655 "KEGG COMPOUND" xref: KEGG COMPOUND:523-98-8 "CAS Registry Number" is_a: CHEBI:37021 is_a: CHEBI:53012 relationship: is_conjugate_acid_of CHEBI:57464 [Term] id: CHEBI:17145 name: urate D-ribonucleotide alt_id: CHEBI:15291 alt_id: CHEBI:27217 alt_id: CHEBI:9886 def: "A purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position." [] synonym: "9-N-Ribofuranosyluric acid 5'-monophosphate" RELATED [ChemIDplus:] synonym: "9-Rump" RELATED [ChemIDplus:] synonym: "8-oxoxanthosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxo-5'-xanthylic acid" RELATED [ChEBI:] synonym: "7,8-dihydro-8-oxo-5'-xanthylic acid" RELATED [ChemIDplus:] synonym: "Urate D-ribonucleotide" EXACT [KEGG COMPOUND:] synonym: "C10H13N4O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWNXQSHHYSTFPH-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:865328 "Reaxys Registry Number" xref: ChemIDplus:21082-31-5 "CAS Registry Number" xref: KEGG COMPOUND:C03312 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15652 is_a: CHEBI:37021 [Term] id: CHEBI:16027 name: AMP alt_id: CHEBI:40510 alt_id: CHEBI:47222 alt_id: CHEBI:13736 alt_id: CHEBI:40726 alt_id: CHEBI:13235 alt_id: CHEBI:2356 alt_id: CHEBI:40786 alt_id: CHEBI:40826 alt_id: CHEBI:22242 alt_id: CHEBI:12056 alt_id: CHEBI:13740 alt_id: CHEBI:13234 alt_id: CHEBI:22245 def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase." [] synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ADENOSINE MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "fosfato de adenosina" RELATED INN [WHO MedNet:] synonym: "adenosine-5'P" RELATED [CBN:] synonym: "adenosine phosphate" RELATED INN [WHO MedNet:] synonym: "5'-O-phosphonoadenosine" RELATED [CBN:] synonym: "adenosine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "Adenosine-5'-monophosphoric acid" RELATED [HMDB:] synonym: "PAdo" RELATED [CBN:] synonym: "adenosini phosphas" RELATED INN [WHO MedNet:] synonym: "phosphate d'adenosine" RELATED INN [WHO MedNet:] synonym: "Ado5'P" RELATED [CBN:] synonym: "adenosine phosphate" RELATED [ChemIDplus:] synonym: "AMP" EXACT [KEGG COMPOUND:] synonym: "Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Adenylate" RELATED [KEGG COMPOUND:] synonym: "5'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-AMP" RELATED [KEGG COMPOUND:] synonym: "5'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000174 "COMe" xref: CiteXplore:17439666 "PubMed citation" xref: CiteXplore:15148540 "PubMed citation" xref: CiteXplore:15946677 "PubMed citation" xref: ChemIDplus:61-19-8 "CAS Registry Number" xref: Reaxys:54612 "Reaxys Registry Number" xref: CiteXplore:16250233 "PubMed citation" xref: DrugBank:DB00131 "DrugBank" xref: CiteXplore:11307758 "PubMed citation" xref: PDBeChem:AMP "PDBeChem" xref: CiteXplore:16091942 "PubMed citation" xref: CiteXplore:12020809 "PubMed citation" xref: Beilstein:54612 "Beilstein Registry Number" xref: CiteXplore:12181610 "PubMed citation" xref: CiteXplore:22624049 "PubMed citation" xref: CiteXplore:16295522 "PubMed citation" xref: HMDB:HMDB00045 "HMDB" xref: ChEMBL:140940 "ChEMBL COMPOUND" xref: KEGG DRUG:D02769 "KEGG DRUG" xref: MetaCyc:AMP "MetaCyc" xref: Wikipedia:Adenylic_acid "Wikipedia" xref: CiteXplore:22215671 "PubMed citation" xref: KEGG COMPOUND:61-19-8 "CAS Registry Number" xref: KEGG COMPOUND:C00020 "KEGG COMPOUND" xref: Gmelin:38561 "Gmelin Registry Number" is_a: CHEBI:37096 is_a: CHEBI:37021 relationship: is_conjugate_acid_of CHEBI:456215 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:65056 relationship: has_role CHEBI:63332 relationship: has_role CHEBI:65057 [Term] id: CHEBI:35483 name: adenosine 5'-monophosphate 1-oxide def: "A purine N-oxide that has formula C10H14N5O8P." [] synonym: "adenosine 5'-(dihydrogen phosphate) 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "AMP N1-oxide" RELATED [ChEBI:] synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMCWKNMZNVBUAG-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:59433 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:60341 [Term] id: CHEBI:16771 name: adenosine 5'-phosphoramidate alt_id: CHEBI:22246 alt_id: CHEBI:13737 alt_id: CHEBI:2477 def: "The phosphoramadite analogue of AMP." [] synonym: "adenosine 5'-(hydrogen phosphoramidate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-phosphoramidate" EXACT [KEGG COMPOUND:] synonym: "C10H15N6O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDEMREUBLBGZBO-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6154-31-0 "CAS Registry Number" xref: ChEMBL:670693 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03851 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16027 relationship: is_conjugate_acid_of CHEBI:57890 is_a: CHEBI:37773 [Term] id: CHEBI:28722 name: 3'-dehydro-AMP alt_id: CHEBI:1349 alt_id: CHEBI:19852 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:3992 [Term] id: CHEBI:15919 name: N(6)-(1,2-dicarboxyethyl)-AMP alt_id: CHEBI:7405 alt_id: CHEBI:12657 alt_id: CHEBI:21857 alt_id: CHEBI:12656 def: "The N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate." [] synonym: "N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenylosuccinate" RELATED [KEGG COMPOUND:] synonym: "Adenylosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "N6-(1,2-Dicarboxyethyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "N6-(1,2-dicarboxyethyl)-AMP" RELATED [ChEBI:] synonym: "C14H18N5O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1267080 "ChEMBL COMPOUND" xref: KEGG COMPOUND:19046-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C03794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: has_functional_parent CHEBI:16027 relationship: is_conjugate_acid_of CHEBI:57567 is_a: CHEBI:37021 [Term] id: CHEBI:20853 name: AMP-sugar synonym: "AMP-sugar" EXACT [ChEBI:] synonym: "AMP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:18374 name: 1-(5-phosphoribosyl)-5'-AMP alt_id: CHEBI:20628 alt_id: CHEBI:7354 alt_id: CHEBI:11195 alt_id: CHEBI:8166 def: "A AMP-sugar that has formula C15H23N5O14P2." [] synonym: "N1-(5-Phospho-D-ribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "1-(5-phospho-D-ribofuranosyl)-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Phosphoribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "5-phosphoribosyl-AMP" RELATED [ChEBI:] synonym: "N1-(5-Phospho-D-ribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phosphoribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "1-(5-phosphoribosyl)-AMP" RELATED [UniProt:] synonym: "Phosphoribosyl-AMP" RELATED [KEGG COMPOUND:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTQMRTSPTLIIHM-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7064825 "Beilstein Registry Number" xref: KEGG COMPOUND:C02741 "KEGG COMPOUND" is_a: CHEBI:20853 relationship: is_conjugate_acid_of CHEBI:59457 [Term] id: CHEBI:50306 name: AMP residue synonym: "-A-" RELATED [CBN:] synonym: "5'-adenylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16027 [Term] id: CHEBI:53098 name: AMP 5'-end residue def: "The 5'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16027 [Term] id: CHEBI:53112 name: AMP 3'-end residue def: "The 3'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16027 [Term] id: CHEBI:55451 name: lipoyl-AMP def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups." [] synonym: "Lipoyl-AMP" EXACT [ChEBI:] synonym: "5'-O-[{[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N5O8PS2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWEGOCJRZOKSOE-NLJBGGCZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16238 "KEGG COMPOUND" xref: Beilstein:72564 "Beilstein Registry Number" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 relationship: has_functional_parent CHEBI:16494 relationship: is_conjugate_acid_of CHEBI:58923 is_a: CHEBI:39192 is_a: CHEBI:59643 relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:48847 [Term] id: CHEBI:43986 name: N(6),N(6)-dimethyl-AMP def: "Adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups." [] synonym: "N(6),N(6)-Dimethyl-[5']adenylsaeure" RELATED [ChEBI:] synonym: "N,N-dimethyladenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE" RELATED [PDBeChem:] synonym: "N(6),N(6)-dimethyl-[5']adenylic acid" RELATED [ChEBI:] synonym: "N(6)-dimethyl AMP" RELATED [ChEBI:] synonym: "N(6)-dimethyl-AMP" RELATED [ChEBI:] synonym: "C12H18N5O7P" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWRDTHWSVNWFAZ-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" xref: PDBeChem:MA6 "PDBeChem" xref: Beilstein:59646 "Beilstein Registry Number" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:62415 name: propanoyl-AMP alt_id: CHEBI:8490 def: "A purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid." [] synonym: "propanoyl-adenosine monophosphate" RELATED [ChEBI:] synonym: "5'-adenylic acid propionic acid anhydride" RELATED [ChEBI:] synonym: "5'-adenylic acid propanoic acid anhydride" RELATED [ChEBI:] synonym: "propanoyl-AMP" EXACT [ChEBI:] synonym: "propionyl-AMP" RELATED [ChEBI:] synonym: "Propionyl-adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-O-[hydroxy(propanoyloxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-[hydroxy(propionyloxy)phosphoryl]adenosine" RELATED [IUPAC:] synonym: "Propionyladenylate" RELATED [KEGG COMPOUND:] synonym: "C13H18N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:64586 "Reaxys Registry Number" xref: CiteXplore:11841231 "PubMed citation" xref: CiteXplore:4370933 "PubMed citation" xref: KEGG COMPOUND:C05983 "KEGG COMPOUND" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:62371 [Term] id: CHEBI:40196 name: N(6)-methyl-AMP def: "The purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6)." [] synonym: "N(6)-methyl-5'-adenylic acid" RELATED [ChEBI:] synonym: "N-methyladenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-methyl-5'-phosphoadenosine" RELATED [ChEBI:] synonym: "N6-METHYLADENOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "N(6)-methyladenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "N(6)-methyl-[5']adenylic acid" RELATED [ChEBI:] synonym: "C11H16N5O7P" RELATED FORMULA [ChEBI:] synonym: "CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WETVNPRPZIYMAC-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:6MZ "PDBeChem" xref: Reaxys:1048923 "Reaxys Registry Number" xref: ChEMBL:792857 "ChEMBL COMPOUND" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:15572 name: 2,3-dihydroxybenzoyl 5'-adenylate alt_id: CHEBI:10846 alt_id: CHEBI:170 alt_id: CHEBI:18521 def: "An adenosine 5'-phosphate that has formula C17H18N5O10P." [] synonym: "2,3-dihydroxybenzoyl 5'-adenylate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate)" RELATED [ChEBI:] synonym: "(2,3-Dihydroxybenzoyl)adenylate" RELATED [KEGG COMPOUND:] synonym: "C17H18N5O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULPVJDOMCRTJSN-RVXWVPLUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04030 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57417 is_a: CHEBI:37096 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:2285 name: 7-(5-phospho-alpha-D-ribosyl)adenine def: "A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase." [] synonym: "7-(5-O-phosphono-beta-D-ribofuranosyl)-7H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-alpha-D-Ribosyladenine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVOIXARBSSLBAS-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04378 "KEGG COMPOUND" xref: Beilstein:6772810 "Beilstein Registry Number" is_a: CHEBI:37021 [Term] id: CHEBI:2332 name: 9-(5-phosphoribofuranosyl)-6-mercaptopurine is_a: CHEBI:37021 is_a: CHEBI:35666 [Term] id: CHEBI:41332 name: 5'-O-[(R)-hydroxy(\{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl\}oxy)phosphoryl]adenosine is_a: CHEBI:37021 is_a: CHEBI:47029 [Term] id: CHEBI:44379 name: 2-aminoadenosine 5'-(dihydrogen phosphate) is_a: CHEBI:37021 [Term] id: CHEBI:39869 name: N(6)-1,2-dicarboxyethyl-5'-adenylic acid is_a: CHEBI:37096 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:37021 [Term] id: CHEBI:47346 name: 6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium is_a: CHEBI:37021 is_a: CHEBI:36683 [Term] id: CHEBI:40291 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:21731 is_a: CHEBI:37021 [Term] id: CHEBI:40349 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine is_a: CHEBI:37021 [Term] id: CHEBI:44086 name: 9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:37021 [Term] id: CHEBI:45262 name: 6-deoxyinosine 5'-phosphate alt_id: CHEBI:252762 alt_id: CHEBI:45259 alt_id: CHEBI:44670 def: "The 5'-monophosphate of 6-deoxyinosine." [] synonym: "9-(beta-D-ribofuranosyl)-9H-purine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxyinosinic acid" RELATED [ChEBI:] synonym: "Phosphoric acid mono-((R)-3-hydroxy-4-(S)-hydroxy-5-(4R,6R)-purin-9-yl-tetrahydro-furan-2-ylmethyl) ester" RELATED [ChEMBL:] synonym: "PURINE RIBOSIDE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H13N4O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCWDCZIDTUQRHK-FDDDBJFASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:P5P "PDBeChem" is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:17596 [Term] id: CHEBI:193717 name: Phosphoric acid mono-[(2R,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester relationship: has_functional_parent CHEBI:17596 is_a: CHEBI:37021 [Term] id: CHEBI:37038 name: purine ribonucleoside 5'-diphosphate synonym: "purine ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26396 is_a: CHEBI:26400 is_a: CHEBI:37075 [Term] id: CHEBI:17552 name: GDP alt_id: CHEBI:13327 alt_id: CHEBI:24448 alt_id: CHEBI:5212 alt_id: CHEBI:42738 alt_id: CHEBI:14379 def: "A purine ribonucleoside 5'-diphosphate that has formula C10H15N5O11P2." [] synonym: "guanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "GDP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:457169 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00035 "KEGG COMPOUND" xref: KEGG COMPOUND:146-91-8 "CAS Registry Number" is_a: CHEBI:37121 is_a: CHEBI:37038 relationship: is_conjugate_acid_of CHEBI:58189 [Term] id: CHEBI:38309 name: GDP-beta-S def: "A nucleoside diphosphate analogue that has formula C10H15N5O10P2S." [] synonym: "Guanyl-5'-yl thiophosphate" RELATED [ChemIDplus:] synonym: "Gdp(beta-S)" RELATED [ChemIDplus:] synonym: "Guanosine 5'-O-(2-thiodiphosphate)" RELATED [ChemIDplus:] synonym: "guanosine 5'-(trihydrogen 3-thiodiphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N5O10P2S" RELATED FORMULA [ChemIDplus:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJXJXBXFIOTYHB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71376-97-1 "CAS Registry Number" is_a: CHEBI:38310 relationship: has_functional_parent CHEBI:17552 [Term] id: CHEBI:21169 name: GDP-sugar synonym: "GDP-sugar" EXACT [ChEBI:] synonym: "GDP-sugars" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17552 is_a: CHEBI:64711 [Term] id: CHEBI:21161 name: GDP-D-mannuronic acid def: "A GDP-sugar that has formula C16H23N5O17P2." [] synonym: "GDP-D-mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBSDUDYNPJVCN-MVUGPJFESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" is_a: CHEBI:21169 relationship: is_conjugate_acid_of CHEBI:17466 [Term] id: CHEBI:21167 name: GDP-hexose def: "A GDP-sugar in which the sugar component is a hexosyl residue." [] synonym: "GDP-hexoses" RELATED [ChEBI:] synonym: "GDP-hexose" EXACT [ChEBI:] is_a: CHEBI:21169 [Term] id: CHEBI:16097 name: GDP-6-deoxy-alpha-D-talose alt_id: CHEBI:5218 alt_id: CHEBI:21157 alt_id: CHEBI:13331 def: "A GDP-hexose that has formula C16H25N5O15P2." [] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-UUZHTGJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02977 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57638 is_a: CHEBI:21167 [Term] id: CHEBI:29062 name: GDP-glucose alt_id: CHEBI:21166 alt_id: CHEBI:13337 synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:17383 name: GDP-D-glucose alt_id: CHEBI:13338 alt_id: CHEBI:5223 def: "A GDP-glucose that has formula C16H25N5O16P2." [] synonym: "GDP-glucose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-ZQVROCHNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00394 "KEGG COMPOUND" is_a: CHEBI:29062 relationship: is_conjugate_acid_of CHEBI:58127 [Term] id: CHEBI:62254 name: GDP-alpha-D-glucose def: "A GDP-D-glucose having alpha-configuration at the anomeric centre." [] synonym: "GDP-glucose" RELATED [KEGG COMPOUND:] synonym: "Guanosine diphosphate glucose" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDPG" RELATED [ChemIDplus:] synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "GDP-D-glucose" RELATED [KEGG COMPOUND:] synonym: "GDP-alpha-D-glucose" EXACT [KEGG COMPOUND:] synonym: "(GDP-Glc)1" RELATED [KEGG GLYCAN:] synonym: "Guanosine diphosphoglucose" RELATED [ChemIDplus:] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00394 "KEGG COMPOUND" xref: ChEMBL:477462 "ChEMBL COMPOUND" xref: Reaxys:79012 "Reaxys Registry Number" xref: CiteXplore:5084789 "PubMed citation" xref: KEGG GLYCAN:G11108 "KEGG GLYCAN" xref: ChemIDplus:5750-57-2 "CAS Registry Number" xref: CiteXplore:4658992 "PubMed citation" xref: CiteXplore:17407275 "PubMed citation" is_a: CHEBI:17383 relationship: is_conjugate_acid_of CHEBI:62230 [Term] id: CHEBI:21168 name: GDP-mannose synonym: "GDP-mannoses" RELATED [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:15820 name: GDP-alpha-D-mannose alt_id: CHEBI:13333 alt_id: CHEBI:21159 alt_id: CHEBI:5225 alt_id: CHEBI:13328 alt_id: CHEBI:13340 def: "The alpha-anomer of GDP-D-mannose." [] synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine diphosphomannose" RELATED [ChemIDplus:] synonym: "Guanosine diphosphate mannose" RELATED [ChemIDplus:] synonym: "Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "Guanosine pyrophosphate mannose" RELATED [ChemIDplus:] synonym: "GDP-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDPmannose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3123-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C00096 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57527 is_a: CHEBI:21168 [Term] id: CHEBI:17661 name: GDP-6-deoxy-alpha-D-mannose alt_id: CHEBI:13330 alt_id: CHEBI:5217 alt_id: CHEBI:21156 def: "A GDP-sugar that has formula C16H25N5O15P2." [] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-GDJBGNAASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 relationship: is_conjugate_acid_of CHEBI:58224 is_a: CHEBI:21169 [Term] id: CHEBI:16955 name: GDP-4-dehydro-6-deoxy-alpha-D-mannose alt_id: CHEBI:5214 alt_id: CHEBI:13329 alt_id: CHEBI:21153 def: "A GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion." [] synonym: "Gdp-4-keto-6-deoxymannose" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester" RELATED [ChemIDplus:] synonym: "Guanosine diphosphate-4-keto-6-deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "GDP-4-oxo-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-keto-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 relationship: is_conjugate_acid_of CHEBI:57964 is_a: CHEBI:21169 [Term] id: CHEBI:21164 name: GDP-L-mannose def: "A GDP-mannose that has formula C16H25N5O16P2." [] synonym: "guanosine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-IDFCXPBDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21168 [Term] id: CHEBI:27719 name: GDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:21154 alt_id: CHEBI:5215 def: "A GDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar component." [] synonym: "guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-OSLYQTMWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05344 "KEGG COMPOUND" is_a: CHEBI:21169 relationship: has_functional_parent CHEBI:21164 [Term] id: CHEBI:27886 name: GDP-6-deoxy-L-mannose alt_id: CHEBI:5219 alt_id: CHEBI:21158 def: "A GDP-sugar having 6-deoxy-L-mannose as the sugar component." [] synonym: "GDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-IDFCXPBDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05386 "KEGG COMPOUND" is_a: CHEBI:21169 relationship: has_functional_parent CHEBI:21164 [Term] id: CHEBI:35245 name: GDP-galactose synonym: "guanosine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:18038 name: GDP-L-galactose alt_id: CHEBI:13336 alt_id: CHEBI:5222 alt_id: CHEBI:21163 def: "A GDP-galactose where the galactose moiety has L-configuration." [] synonym: "guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-L-galactose" EXACT [KEGG COMPOUND:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-QIXZNPMTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02280 "KEGG COMPOUND" is_a: CHEBI:35245 relationship: is_conjugate_acid_of CHEBI:58355 [Term] id: CHEBI:42660 name: GDP-beta-L-galactose def: "A GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment." [] synonym: "GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE" RELATED [PDBeChem:] synonym: "guanosine 5'-diphospho-beta-L-galactopyranoside" RELATED [ChEBI:] synonym: "guanosine 5'-[3-(beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-JGQUBWHWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8035030 "Reaxys Registry Number" xref: CiteXplore:16413588 "PubMed citation" xref: PDBeChem:GDC "PDBeChem" relationship: is_conjugate_acid_of CHEBI:61454 is_a: CHEBI:18038 [Term] id: CHEBI:35246 name: GDP-D-galactose def: "A GDP-galactose that has formula C16H25N5O16P2." [] synonym: "guanosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7+,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-IXDFUAJQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35245 [Term] id: CHEBI:28439 name: GDP-3,6-dideoxy-D-galactose alt_id: CHEBI:21152 alt_id: CHEBI:5213 def: "A GDP-sugar having 3,6-dideoxy-D-galactose as the sugar component." [] synonym: "guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O14P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRUFZTGABLSDFG-GMUPKBRASA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35246 is_a: CHEBI:21169 [Term] id: CHEBI:28530 name: GDP-4-dehydro-L-fucose alt_id: CHEBI:5216 alt_id: CHEBI:21155 def: "A GDP-hexose compound having 6-deoxy-L-xylo-hexopyranosyl-4-ulose as the hexose fragment." [] synonym: "guanosine 5'-[3-(6-deoxy-L-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-4-oxo-L-fucose" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-WAMCPPDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05389 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17009 is_a: CHEBI:21167 [Term] id: CHEBI:64608 name: GDP-fucose def: "A GDP-hexose in which the hexose component is a fucosyl residue." [] synonym: "GDP-fucoses" RELATED [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:17009 name: GDP-L-fucose alt_id: CHEBI:21162 alt_id: CHEBI:5221 alt_id: CHEBI:13335 def: "A GDP-fucose in which the fucosyl residue has L-configuration." [] synonym: "guanosine 5'-[3-(6-deoxy-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-L-fucose" EXACT [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-QIXZNPMTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00325 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57984 is_a: CHEBI:64608 [Term] id: CHEBI:13332 name: GDP-beta-L-fucose def: "The beta-anomer of GDP-L-fucose." [] synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-VJDKUWHASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17009 relationship: is_conjugate_acid_of CHEBI:57273 [Term] id: CHEBI:59969 name: GDP-D-glycero-alpha-D-manno-heptose def: "A GDP-sugar in which the sugar component is D-glycero-alpha-D-manno-heptose." [] synonym: "guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O17P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRUXIQZFNLQZQA-LNASZZQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9683331 "Beilstein Registry Number" is_a: CHEBI:21169 relationship: is_conjugate_acid_of CHEBI:59971 [Term] id: CHEBI:63729 name: 7-methylguanosine 5'-diphosphate def: "A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group." [] synonym: "5'-O-{hydroxy[(hydroxyphosphinato)oxy]phosphoryl}-7-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methyl-GDP" RELATED [ChEBI:] synonym: "7-methylguanosine 5'-diphosphate betaine" RELATED [ChEBI:] synonym: "7-methylguanosine 5'-(dihydrogen diphosphate)" RELATED [ChEBI:] synonym: "7-methylguanosine diphosphate" RELATED [ChEBI:] synonym: "C11H17N5O11P2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBASPRRECYVBRF-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:724255 "ChEMBL COMPOUND" xref: Reaxys:4170881 "Reaxys Registry Number" is_a: CHEBI:35284 relationship: has_functional_parent CHEBI:17552 is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:63714 relationship: is_conjugate_base_of CHEBI:63730 [Term] id: CHEBI:63730 name: 7-methylguanosine 5'-diphosphate(1+) def: "A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent." [] synonym: "7-methyl-GDP(1+)" RELATED [ChEBI:] synonym: "7-methylguanosine diphosphate(1+)" RELATED [ChEBI:] synonym: "7-methyl-GDP" RELATED [ChEBI:] synonym: "7-methylguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methylguanosine diphosphate" RELATED [ChEBI:] synonym: "C11H18N5O11P2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBASPRRECYVBRF-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4061822 "Reaxys Registry Number" is_a: CHEBI:37121 relationship: has_functional_parent CHEBI:17552 relationship: is_conjugate_acid_of CHEBI:63729 [Term] id: CHEBI:17808 name: IDP alt_id: CHEBI:19270 alt_id: CHEBI:5848 alt_id: CHEBI:13371 alt_id: CHEBI:43252 def: "An inosine phosphate that has formula C10H14N4O11P2." [] synonym: "inosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inosine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "2'-inosine-5'-diphosphate" RELATED [ChEBI:] synonym: "IDP" EXACT [KEGG COMPOUND:] synonym: "Inosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "INOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H14N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXZQMKKFWMMGK-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00104 "KEGG COMPOUND" xref: KEGG COMPOUND:86-04-4 "CAS Registry Number" xref: PDBeChem:IDP "PDBeChem" is_a: CHEBI:37038 relationship: is_conjugate_acid_of CHEBI:58280 is_a: CHEBI:24843 [Term] id: CHEBI:16761 name: ADP alt_id: CHEBI:13222 alt_id: CHEBI:2342 alt_id: CHEBI:40553 alt_id: CHEBI:22244 def: "A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase." [] synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus:] synonym: "H3adp" RELATED [IUPAC:] synonym: "ADP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:88452 "Gmelin Registry Number" xref: Beilstein:67722 "Beilstein Registry Number" xref: CiteXplore:16295522 "PubMed citation" xref: COMe:MOL000173 "COMe" xref: DrugBank:DB03431 "DrugBank" xref: ChEMBL:114275 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00008 "KEGG COMPOUND" xref: KEGG COMPOUND:20398-34-9 "CAS Registry Number" xref: PDBeChem:ADP "PDBeChem" xref: ChemIDplus:58-64-0 "CAS Registry Number" is_a: CHEBI:37096 is_a: CHEBI:37038 relationship: is_conjugate_acid_of CHEBI:456216 [Term] id: CHEBI:15346 name: coenzyme A alt_id: CHEBI:741566 alt_id: CHEBI:23355 alt_id: CHEBI:13298 alt_id: CHEBI:13294 alt_id: CHEBI:41597 alt_id: CHEBI:13295 alt_id: CHEBI:3771 alt_id: CHEBI:41631 def: "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit." [] synonym: "HSCoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI:] synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI:] synonym: "Coenzym A" RELATED [ChEBI:] synonym: "CoASH" RELATED [ChEBI:] synonym: "COENZYME A" EXACT [PDBeChem:] synonym: "Koenzym A" RELATED [ChEBI:] synonym: "CoA" RELATED [KEGG COMPOUND:] synonym: "Coenzyme A" EXACT [KEGG COMPOUND:] synonym: "CoA-SH" RELATED [KEGG COMPOUND:] synonym: "C21H36N7O16P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:785169 "ChEMBL COMPOUND" xref: CiteXplore:15893380 "PubMed citation" xref: CiteXplore:18407920 "PubMed citation" xref: CiteXplore:13025483 "PubMed citation" xref: Beilstein:77809 "Beilstein Registry Number" xref: CiteXplore:11923312 "PubMed citation" xref: CiteXplore:2981478 "PubMed citation" xref: CiteXplore:19666462 "PubMed citation" xref: CiteXplore:15014152 "PubMed citation" xref: Wikipedia:Coenzyme_A "Wikipedia" xref: CiteXplore:20351285 "PubMed citation" xref: ChEMBL:7310833 "PubMed citation" xref: ChemIDplus:85-61-0 "CAS Registry Number" xref: PDBeChem:COA "PDBeChem" xref: KEGG COMPOUND:C00010 "KEGG COMPOUND" xref: KEGG COMPOUND:85-61-0 "CAS Registry Number" xref: PDBeChem:COZ "PDBeChem" relationship: has_functional_parent CHEBI:16761 is_a: CHEBI:37240 relationship: is_conjugate_acid_of CHEBI:57287 relationship: has_role CHEBI:23354 [Term] id: CHEBI:15474 name: 2-furoyl-CoA alt_id: CHEBI:1102 alt_id: CHEBI:19584 alt_id: CHEBI:11578 def: "An acyl-CoA having 2-furoyl as the S-acyl group." [] synonym: "2-furylformyl-CoA" RELATED [ChEBI:] synonym: "2-furoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Furoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIKOXWXMCPEVLL-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16347977 "PubMed citation" xref: Reaxys:20380491 "Reaxys Registry Number" xref: CiteXplore:4655411 "PubMed citation" xref: CiteXplore:4318274 "PubMed citation" xref: CiteXplore:2170335 "PubMed citation" xref: KEGG COMPOUND:C00845 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30845 relationship: is_conjugate_acid_of CHEBI:57333 is_a: CHEBI:17984 [Term] id: CHEBI:15510 name: 5-hydroxy-2-furoyl-CoA alt_id: CHEBI:8935 alt_id: CHEBI:12736 alt_id: CHEBI:22017 def: "The S-(5-hydroxy-2-furoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(5-Hydroxy-2-furoyl)-CoA" RELATED [KEGG COMPOUND:] synonym: "S-(5-hydroxy-2-furoyl)-CoA" RELATED [ChEBI:] synonym: "C26H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDJHMFITFRNMIE-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03724 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15474 relationship: is_conjugate_acid_of CHEBI:57365 is_a: CHEBI:15346 [Term] id: CHEBI:15517 name: butyryl-CoA alt_id: CHEBI:13926 alt_id: CHEBI:22953 alt_id: CHEBI:22973 alt_id: CHEBI:3235 def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid." [] synonym: "butanoyl-CoA" RELATED [ChEBI:] synonym: "S-butanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4:0-CoA" RELATED [ChEBI:] synonym: "S-butanoyl-CoA" RELATED [ChEBI:] synonym: "S-butyryl-CoA" RELATED [ChEBI:] synonym: "S-butyryl-coenzyme A" RELATED [ChEBI:] synonym: "Butyryl-coa" EXACT [ChemIDplus:] synonym: "Butyryl-CoA" EXACT [UM-BBD:] synonym: "S-Butyryl-coenzym-A" RELATED [ChEBI:] synonym: "Coenzyme A, S-butanoate" RELATED [ChemIDplus:] synonym: "C4:0-CoA" RELATED [ChEBI:] synonym: "Butyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Butanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRFNGMNYKDXRTN-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14570270 "PubMed citation" xref: CiteXplore:10517585 "PubMed citation" xref: ChemIDplus:2140-48-9 "CAS Registry Number" xref: CiteXplore:3117785 "PubMed citation" xref: CiteXplore:8099072 "PubMed citation" xref: CiteXplore:6386797 "PubMed citation" xref: HMDB:HMDB01088 "HMDB" xref: Reaxys:78263 "Reaxys Registry Number" xref: CiteXplore:1269146 "PubMed citation" xref: CiteXplore:15222752 "PubMed citation" xref: ChEBI:c0023 "UM-BBD compID" xref: KEGG COMPOUND:C00136 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:57371 is_a: CHEBI:61905 [Term] id: CHEBI:37050 name: 3-hydroxybutanoyl-CoA alt_id: CHEBI:1541 alt_id: CHEBI:20068 def: "A short-chain hydroxy fatty acyl-CoA having 3-hydroxybutanoyl as the S-acyl component." [] synonym: "S-(3-hydroxybutanoyl)-CoA" RELATED [ChEBI:] synonym: "S-(3-hydroxybutanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "S-(3-hydroxybutyryl)-CoA" RELATED [ChEBI:] synonym: "S-(3-hydroxybutyryl)-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "beta-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "3-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-hydroxybutanoate)" RELATED [ChEBI:] synonym: "3-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21549853 "PubMed citation" xref: KEGG COMPOUND:C05116 "KEGG COMPOUND" xref: ChemIDplus:2871-66-1 "CAS Registry Number" is_a: CHEBI:61905 is_a: CHEBI:61902 relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:20067 [Term] id: CHEBI:15452 name: (R)-3-hydroxybutanoyl-CoA alt_id: CHEBI:323 alt_id: CHEBI:10879 alt_id: CHEBI:10984 alt_id: CHEBI:18667 def: "The (R)-enantiomer of 3-hydroxybutanoyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Hydroxybutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-WZZMXTMRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03561 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17066 relationship: is_conjugate_acid_of CHEBI:57315 is_a: CHEBI:37050 [Term] id: CHEBI:15453 name: (S)-3-hydroxybutanoyl-CoA alt_id: CHEBI:11048 alt_id: CHEBI:39978 alt_id: CHEBI:18749 alt_id: CHEBI:394 def: "A 3-hydroxybutanoyl-CoA that has formula C25H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] synonym: "L(+)-beta-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "(3S)-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] synonym: "L(+)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-Hydroxybutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-VKBDFPRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0030 "UM-BBD compID" xref: KEGG COMPOUND:C01144 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17290 relationship: is_conjugate_acid_of CHEBI:57316 is_a: CHEBI:37050 [Term] id: CHEBI:15487 name: isovaleryl-CoA alt_id: CHEBI:20126 alt_id: CHEBI:14481 alt_id: CHEBI:11856 alt_id: CHEBI:1598 def: "A short-chain, methyl-branched fatty acyl-CoA that is the S-isovaleryl derivative of coenzyme A." [] synonym: "beta-methylbutyryl-CoA" RELATED [ChEBI:] synonym: "3-methylbutyryl-CoA" RELATED [ChEBI:] synonym: "beta-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "beta-methylbutyryl-coenzyme A" RELATED [ChEBI:] synonym: "beta-methylbutanoyl-CoA" RELATED [ChEBI:] synonym: "3-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyryl-coenzyme A" RELATED [ChEBI:] synonym: "isovaleryl-coenzyme A" RELATED [ChEBI:] synonym: "3-Methylbutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Isovaleryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVZIWWBJMYRCD-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6244-91-3 "CAS Registry Number" xref: CiteXplore:6928646 "PubMed citation" xref: Reaxys:78268 "Reaxys Registry Number" xref: KEGG COMPOUND:C02939 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28484 relationship: has_functional_parent CHEBI:15517 relationship: is_conjugate_acid_of CHEBI:57345 is_a: CHEBI:61905 is_a: CHEBI:25271 [Term] id: CHEBI:15449 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA alt_id: CHEBI:191 alt_id: CHEBI:10871 alt_id: CHEBI:18552 alt_id: CHEBI:18553 def: "An (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid." [] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A" RELATED [ChEBI:] synonym: "(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-Hydroxy-2-methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKYNTFSOBAABV-LQUDNSJZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04405 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37052 relationship: has_functional_parent CHEBI:15517 relationship: is_conjugate_acid_of CHEBI:57312 is_a: CHEBI:15455 [Term] id: CHEBI:15345 name: acetoacetyl-CoA alt_id: CHEBI:11756 alt_id: CHEBI:41333 alt_id: CHEBI:22173 alt_id: CHEBI:13706 alt_id: CHEBI:2392 def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid." [] synonym: "S-Acetoacetyl-coenzym A" RELATED [ChEBI:] synonym: "S-acetoacetyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-acetoacetyl-CoA" RELATED [ChEBI:] synonym: "Acetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Acetoacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1682408 "PubMed citation" xref: ChemIDplus:1420-36-6 "CAS Registry Number" xref: LIPID MAPS:LMFA07050030 "LIPID MAPS instance" xref: CiteXplore:239468 "PubMed citation" xref: Reaxys:78273 "Reaxys Registry Number" xref: CiteXplore:6150478 "PubMed citation" xref: CiteXplore:10806397 "PubMed citation" xref: CiteXplore:6118268 "PubMed citation" xref: UM-BBD:c0229 "UM-BBD compID" xref: KEGG COMPOUND:1420-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C00332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:15344 relationship: is_conjugate_acid_of CHEBI:57286 is_a: CHEBI:15489 [Term] id: CHEBI:15476 name: 2-methylacetoacetyl-CoA alt_id: CHEBI:1195 alt_id: CHEBI:19687 alt_id: CHEBI:11613 def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid." [] synonym: "2-methylacetoacetyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-acetoacetyl-coenzyme A" RELATED [ChEBI:] synonym: "2-Methyl-3-acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylacetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-methyl-3-acetoacetyl-CoA" RELATED [ChEBI:] synonym: "C26H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8849116 "PubMed citation" xref: CiteXplore:9323571 "PubMed citation" xref: CiteXplore:1861461 "PubMed citation" xref: KEGG COMPOUND:C03344 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: is_conjugate_acid_of CHEBI:57335 is_a: CHEBI:15489 [Term] id: CHEBI:28684 name: 4-acetamidobutanoyl-CoA alt_id: CHEBI:1778 alt_id: CHEBI:11952 alt_id: CHEBI:20304 def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid." [] synonym: "4-acetamidobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "4-acetamidobutyryl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Acetamidobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4-acetamidobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C27H45N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKGDRAHBCQADD-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6788773 "PubMed citation" xref: KEGG COMPOUND:C03357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: is_conjugate_acid_of CHEBI:58583 is_a: CHEBI:61905 is_a: CHEBI:61955 [Term] id: CHEBI:28291 name: 3-hydroxyisovaleryl-CoA alt_id: CHEBI:1545 alt_id: CHEBI:20073 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid." [] synonym: "3-hydroxy-3-methylbutanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyisovaleryl-coenzyme-A" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyryl-coenzyme A" RELATED [ChEBI:] synonym: "beta-hydroxyisovaleryl-CoA" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyryl-CoA" RELATED [ChEBI:] synonym: "3-Hydroxyisovaleryl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisovaleryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEVZKILCBDEOBT-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-HYDROXY-ISOVALERYL-COA "MetaCyc" xref: HMDB:HMDB06870 "HMDB" xref: KEGG COMPOUND:C05998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:37084 is_a: CHEBI:61902 is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:62555 [Term] id: CHEBI:15454 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA alt_id: CHEBI:10886 alt_id: CHEBI:207 alt_id: CHEBI:18565 alt_id: CHEBI:14572 def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid." [] synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Malyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Malyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(3S)-3-Carboxy-3-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(3S)-3-Carboxy-3-hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H40N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQWLHMLMCDAEL-ZTGLTYRUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18083850 "PubMed citation" xref: CiteXplore:20047909 "PubMed citation" xref: CiteXplore:6381479 "PubMed citation" xref: CiteXplore:8354269 "PubMed citation" xref: CiteXplore:11418572 "PubMed citation" xref: KEGG COMPOUND:C04348 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30797 relationship: has_functional_parent CHEBI:15517 relationship: is_conjugate_acid_of CHEBI:57317 is_a: CHEBI:15455 [Term] id: CHEBI:15477 name: 2-methylbutanoyl-CoA alt_id: CHEBI:1201 alt_id: CHEBI:19693 alt_id: CHEBI:11616 def: "A short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutyryl-coenzyme A" RELATED [ChEBI:] synonym: "S-(2-methylbutanoyl)-CoA" RELATED [ChEBI:] synonym: "2-methylbutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "2-Methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNVNYDEQMMNMZ-XGXNYEOVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17335222 "PubMed citation" xref: KEGG COMPOUND:C01033 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37070 relationship: is_conjugate_acid_of CHEBI:57336 is_a: CHEBI:61905 is_a: CHEBI:25271 [Term] id: CHEBI:36926 name: but-2-enoyl-CoA alt_id: CHEBI:11531 alt_id: CHEBI:13921 def: "A butenoyl-CoA that has formula C25H40N7O17P3S." [] synonym: "S-But-2-enoylcoenzyme A" RELATED [ChemIDplus:] synonym: "But-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" xref: ChemIDplus:992-67-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17217 relationship: is_conjugate_acid_of CHEBI:58669 is_a: CHEBI:22961 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15486 name: 3-methylbut-2-enoyl-CoA alt_id: CHEBI:11858 alt_id: CHEBI:1599 alt_id: CHEBI:23802 alt_id: CHEBI:4615 alt_id: CHEBI:20128 alt_id: CHEBI:11853 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid." [] synonym: "S-(3-methylcrotonoyl)-coenzyme-A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethacrylyl-coenzyme A" RELATED [ChEBI:] synonym: "S-(3-Methyl-crotonoyl)-coenzym-A" RELATED [ChEBI:] synonym: "DMA-CoA" RELATED [ChEBI:] synonym: "beta,beta-dimethacrylyl-coenzyme A" RELATED [ChEBI:] synonym: "3,3-dimethacrylyl-CoA" RELATED [ChEBI:] synonym: "beta,beta-dimethacrylyl-CoA" RELATED [ChEBI:] synonym: "3-Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Dimethylacryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15619721 "PubMed citation" xref: Reaxys:78242 "Reaxys Registry Number" xref: KEGG COMPOUND:C03069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36926 relationship: has_functional_parent CHEBI:37127 relationship: is_conjugate_acid_of CHEBI:57344 is_a: CHEBI:61905 is_a: CHEBI:25271 is_a: CHEBI:51006 [Term] id: CHEBI:15478 name: 2-methylcrotonoyl-CoA alt_id: CHEBI:1204 alt_id: CHEBI:1199 alt_id: CHEBI:10949 alt_id: CHEBI:11619 alt_id: CHEBI:19691 alt_id: CHEBI:19697 def: "A 2-enoyl-CoA that has formula C26H42N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylcrotanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-Methylbut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tiglyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E)-2-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tigloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03345 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36926 relationship: has_functional_parent CHEBI:9592 relationship: is_conjugate_acid_of CHEBI:57337 is_a: CHEBI:19573 [Term] id: CHEBI:15473 name: crotonoyl-CoA alt_id: CHEBI:41612 alt_id: CHEBI:14032 alt_id: CHEBI:23408 alt_id: CHEBI:3928 alt_id: CHEBI:14031 def: "The (E)-isomer of but-2-enoyl-CoA." [] synonym: "trans-butyr-2-enoyl-CoA" RELATED [UM-BBD:] synonym: "(E)-but-2-enoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-But-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Crotonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Crotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-PAXLJYGASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:COO "PDBeChem" xref: ChEBI:c0032 "UM-BBD compID" xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" is_a: CHEBI:36926 relationship: has_functional_parent CHEBI:41131 relationship: is_conjugate_acid_of CHEBI:57332 [Term] id: CHEBI:15471 name: trans-dodec-2-enoyl-CoA alt_id: CHEBI:19790 alt_id: CHEBI:1287 alt_id: CHEBI:11489 def: "An acyl-CoA having trans-dodec-2-enoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(2E)-Dodec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-trans-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03221 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37162 relationship: is_conjugate_acid_of CHEBI:57330 is_a: CHEBI:51006 [Term] id: CHEBI:27989 name: cis-dodec-3-enoyl-CoA alt_id: CHEBI:11752 alt_id: CHEBI:19987 alt_id: CHEBI:1680 def: "An unsaturated fatty acyl-CoA that has formula C33H56N7O17P3S." [] synonym: "(3Z)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cis-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-cis-Dodecenoyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "(3Z)-Dodec-3-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMIVMKTVGRFTD-REDSNERGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02944 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37207 relationship: is_conjugate_acid_of CHEBI:58543 is_a: CHEBI:51006 [Term] id: CHEBI:15488 name: trans-3-methylglutaconyl-CoA alt_id: CHEBI:1603 alt_id: CHEBI:20132 alt_id: CHEBI:11860 alt_id: CHEBI:12863 def: "The S-(trans-3-methylglutaconyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylglutaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-3-Methylglutaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMFWDHIXCPOHZ-XRYKKJIBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37245 relationship: is_conjugate_acid_of CHEBI:57346 is_a: CHEBI:24311 [Term] id: CHEBI:15497 name: trans-4-carboxybut-2-enoyl-CoA alt_id: CHEBI:5430 alt_id: CHEBI:14320 alt_id: CHEBI:11969 alt_id: CHEBI:24310 def: "The S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutaconyl-1-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Carboxybut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URTLOTISFJPPOU-DEGQQWIJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02411 "KEGG COMPOUND" xref: ChEBI:c0227 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:15670 relationship: is_conjugate_acid_of CHEBI:57353 is_a: CHEBI:19573 [Term] id: CHEBI:15524 name: glutaryl-CoA alt_id: CHEBI:5436 alt_id: CHEBI:24332 alt_id: CHEBI:14326 def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid." [] synonym: "coenzyme A, S-(hydrogen pentanedioate)" RELATED [ChemIDplus:] synonym: "glutaryl-coenzyme A" RELATED [ChEBI:] synonym: "4-carboxybutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxybutanoyl-CoA" RELATED [ChEBI:] synonym: "Glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYKWLIJQEHRDNH-CKRMAKSASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3131-84-8 "CAS Registry Number" xref: CiteXplore:11024031 "PubMed citation" xref: CiteXplore:3971969 "PubMed citation" xref: ChemIDplus:3131-84-8 "CAS Registry Number" xref: HMDB:HMDB01339 "HMDB" xref: CiteXplore:6547838 "PubMed citation" xref: CiteXplore:8722121 "PubMed citation" xref: CiteXplore:853337 "PubMed citation" xref: KEGG COMPOUND:C00527 "KEGG COMPOUND" xref: ChEBI:c0222 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:57378 is_a: CHEBI:37555 [Term] id: CHEBI:28578 name: 2-hydroxyglutaryl-CoA alt_id: CHEBI:19639 alt_id: CHEBI:1161 def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid." [] synonym: "2-hydroxyglutaryl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyglutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRSBJZNLOYNNR-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3691501 "PubMed citation" xref: CiteXplore:1417419 "PubMed citation" xref: KEGG COMPOUND:C03058 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15524 relationship: has_functional_parent CHEBI:17084 is_a: CHEBI:62618 [Term] id: CHEBI:11814 name: 3-hydroxy-3-methylglutaryl-CoA def: "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:] synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA" RELATED [ChEBI:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-SJBCKIPMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9160173 "PubMed citation" xref: CiteXplore:20640529 "PubMed citation" relationship: has_functional_parent CHEBI:15524 relationship: has_functional_parent CHEBI:16831 is_a: CHEBI:37555 is_a: CHEBI:20060 [Term] id: CHEBI:15467 name: (3S)-3-hydroxy-3-methylglutaryl-CoA alt_id: CHEBI:61659 alt_id: CHEBI:18747 alt_id: CHEBI:392 alt_id: CHEBI:11045 def: "A 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration." [] synonym: "HMG-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "HMG-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "C27H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-VRHQGPGLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9160173 "PubMed citation" xref: CiteXplore:4052443 "PubMed citation" xref: CiteXplore:6135457 "PubMed citation" xref: CiteXplore:20640529 "PubMed citation" xref: ChEMBL:1257975 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1553-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C00356 "KEGG COMPOUND" xref: KEGG COMPOUND:1553-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C00356 "KEGG COMPOUND" is_a: CHEBI:11814 is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:43074 [Term] id: CHEBI:15483 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA alt_id: CHEBI:1521 alt_id: CHEBI:11811 alt_id: CHEBI:20040 alt_id: CHEBI:11810 def: "The S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H52N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "C32H52N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTJZXQHBIJXLV-AWVQIHIZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04675 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57341 is_a: CHEBI:24333 [Term] id: CHEBI:15536 name: pentanoyl-CoA alt_id: CHEBI:14752 alt_id: CHEBI:25893 alt_id: CHEBI:7981 def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid." [] synonym: "5:0-CoA" RELATED [ChEBI:] synonym: "valeryl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "valeryl-coenzyme A" RELATED [ChEBI:] synonym: "S-Valeryl-coenzym-A" RELATED [ChEBI:] synonym: "S-valeryl-coenzyme-A" RELATED [ChEBI:] synonym: "coenzyme A S-pentanoate" RELATED [ChemIDplus:] synonym: "S-valeryl-CoA" RELATED [ChEBI:] synonym: "C5:0-CoA" RELATED [ChEBI:] synonym: "pentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Pentanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXUATCUKICAIOA-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:78329 "Reaxys Registry Number" xref: CiteXplore:3597403 "PubMed citation" xref: CiteXplore:16133321 "PubMed citation" xref: HMDB:HMDB13037 "HMDB" xref: CiteXplore:19860832 "PubMed citation" xref: CiteXplore:11879205 "PubMed citation" xref: ChemIDplus:4752-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C00888 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57389 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:61905 [Term] id: CHEBI:15501 name: 5-hydroxypentanoyl-CoA alt_id: CHEBI:20593 alt_id: CHEBI:12134 alt_id: CHEBI:2066 def: "A short-chain fatty acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid." [] synonym: "omega-hydroxypentanoylcoenzyme A" RELATED [ChEBI:] synonym: "omega-hydroxypentanoyl-CoA" RELATED [ChEBI:] synonym: "5-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:] synonym: "delta-hydroxypentanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "omega-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:] synonym: "omega-hydroxyvaleryl-CoA" RELATED [ChEBI:] synonym: "5-hydroxyvaleryl-CoA" RELATED [ChEBI:] synonym: "delta-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:] synonym: "delta-hydroxyvaleryl-CoA" RELATED [ChEBI:] synonym: "5-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "5-Hydroxy-pentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMSWDUXCNHIVFP-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2029896 "PubMed citation" xref: CiteXplore:3597403 "PubMed citation" xref: CiteXplore:2085413 "PubMed citation" xref: KEGG COMPOUND:C03237 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15536 relationship: has_functional_parent CHEBI:45564 relationship: is_conjugate_acid_of CHEBI:57357 is_a: CHEBI:61905 is_a: CHEBI:61902 [Term] id: CHEBI:15538 name: phytanoyl-CoA alt_id: CHEBI:26113 alt_id: CHEBI:14835 alt_id: CHEBI:8190 def: "The S-phytanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRJQGHHZMSOUEN-ZJGVPSKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02060 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16285 relationship: is_conjugate_acid_of CHEBI:57391 is_a: CHEBI:18100 [Term] id: CHEBI:15475 name: 2-hydroxyphytanoyl-CoA alt_id: CHEBI:11600 alt_id: CHEBI:19657 alt_id: CHEBI:1170 def: "A multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group." [] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA" RELATED [ChEBI:] synonym: "2-hydroxyphytanoyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxyphytanoyl-coenzyme A" RELATED [ChEBI:] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxyphytanoyl-CoA" RELATED [ChEBI:] synonym: "alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "2-Hydroxyphytanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C41H74N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11341778 "PubMed citation" xref: CiteXplore:9375802 "PubMed citation" xref: CiteXplore:16796018 "PubMed citation" xref: CiteXplore:8954107 "PubMed citation" xref: CiteXplore:7556205 "PubMed citation" xref: CiteXplore:9374128 "PubMed citation" xref: HMDB:HMDB01295 "HMDB" xref: CiteXplore:9266824 "PubMed citation" xref: KEGG COMPOUND:C07343 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15538 relationship: has_functional_parent CHEBI:37258 relationship: is_conjugate_acid_of CHEBI:57334 is_a: CHEBI:61902 is_a: CHEBI:33184 is_a: CHEBI:18100 [Term] id: CHEBI:15504 name: pimeloyl-CoA alt_id: CHEBI:14838 alt_id: CHEBI:26131 alt_id: CHEBI:12210 alt_id: CHEBI:2176 def: "An omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A." [] synonym: "Pimeloyl-coa" EXACT [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Pimelyl-CoA" RELATED [UM-BBD:] synonym: "Coenzyme A, S-(hydrogen heptanedioate)" RELATED [ChemIDplus:] synonym: "Pimeloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Pimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "6-Carboxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCRXMTYUZDUGA-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11904168 "PubMed citation" xref: CiteXplore:11320134 "PubMed citation" xref: CiteXplore:1445232 "PubMed citation" xref: CiteXplore:18396082 "PubMed citation" xref: Reaxys:11263685 "Reaxys Registry Number" xref: CiteXplore:8125118 "PubMed citation" xref: ChemIDplus:18907-20-5 "CAS Registry Number" xref: CiteXplore:11322938 "PubMed citation" xref: CiteXplore:7383976 "PubMed citation" xref: ChEBI:c0218 "UM-BBD compID" xref: KEGG COMPOUND:C01063 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30531 relationship: is_conjugate_acid_of CHEBI:57360 is_a: CHEBI:37555 relationship: has_role CHEBI:25212 [Term] id: CHEBI:15485 name: 3-hydroxypimeloyl-CoA alt_id: CHEBI:20077 alt_id: CHEBI:1551 alt_id: CHEBI:11834 def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxypimeloyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxypimelyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxypimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypimeloyl-CoA" EXACT [UniProt:] synonym: "C28H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEBXBQECGWCRH-JXUSAFQPSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0220 "UM-BBD compID" xref: KEGG COMPOUND:C06714 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15504 relationship: is_conjugate_acid_of CHEBI:57343 is_a: CHEBI:20060 is_a: CHEBI:37555 [Term] id: CHEBI:15492 name: 3-oxopimeloyl-CoA alt_id: CHEBI:20098 alt_id: CHEBI:11876 alt_id: CHEBI:20178 alt_id: CHEBI:1649 def: "The S-(3-oxopimeloyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxopimeloyl-CoA" EXACT [UniProt:] synonym: "3-Oxopimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Ketopimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXFOFKTZDJLMQ-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0221 "UM-BBD compID" xref: KEGG COMPOUND:C06715 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15504 relationship: has_functional_parent CHEBI:37259 relationship: is_conjugate_acid_of CHEBI:57350 is_a: CHEBI:15489 [Term] id: CHEBI:15503 name: 2,3-didehydropimeloyl-CoA alt_id: CHEBI:20707 alt_id: CHEBI:2174 alt_id: CHEBI:12208 def: "The S-(2,3-didehydropimeloyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Carboxyhex-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2,3-Didehydro-pimeloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-carboxyhex-2-enoyl-CoA" RELATED [UniProt:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSPXYVUFSDGNY-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0219 "UM-BBD compID" xref: KEGG COMPOUND:C06723 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37260 relationship: has_functional_parent CHEBI:15504 relationship: is_conjugate_acid_of CHEBI:57359 is_a: CHEBI:19573 [Term] id: CHEBI:15539 name: propionyl-CoA alt_id: CHEBI:26295 alt_id: CHEBI:8479 alt_id: CHEBI:14904 alt_id: CHEBI:14907 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid." [] synonym: "S-Propionyl-coenzym-A" RELATED [ChEBI:] synonym: "S-propanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionyl-coenzyme A" RELATED [ChemIDplus:] synonym: "propanoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-propanoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-Propionylcoenzyme A" RELATED [ChemIDplus:] synonym: "Propanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Propionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Propionyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQREVBBADEHPA-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3003041 "PubMed citation" xref: ChemIDplus:317-66-8 "CAS Registry Number" xref: Reaxys:78167 "Reaxys Registry Number" xref: CiteXplore:1819469 "PubMed citation" xref: CiteXplore:12700259 "PubMed citation" xref: CiteXplore:2009071 "PubMed citation" xref: CiteXplore:1595124 "PubMed citation" xref: HMDB:HMDB01275 "HMDB" xref: CiteXplore:15514053 "PubMed citation" xref: CiteXplore:12824185 "PubMed citation" xref: ChEBI:c0363 "UM-BBD compID" xref: KEGG COMPOUND:317-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C00100 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:57392 is_a: CHEBI:17984 relationship: has_role CHEBI:25212 [Term] id: CHEBI:27762 name: 3-hydroxypropanoyl-CoA alt_id: CHEBI:20080 alt_id: CHEBI:1554 def: "A 3-hydroxy fatty acyl-CoA that has formula C24H40N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanoyl coenzymeA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BERBFZCUSMQABM-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05668 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 relationship: has_functional_parent CHEBI:33404 relationship: is_conjugate_acid_of CHEBI:58528 is_a: CHEBI:20060 [Term] id: CHEBI:15482 name: 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:20039 alt_id: CHEBI:1520 alt_id: CHEBI:11809 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [UniProt:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSLKARMQBYYEDQ-SOHGBHMBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 is_a: CHEBI:62618 [Term] id: CHEBI:17068 name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:11996 alt_id: CHEBI:1844 alt_id: CHEBI:20381 def: "A 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDNPOBCYTJKZSD-XWQDBIPASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07303 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 relationship: is_conjugate_acid_of CHEBI:58004 is_a: CHEBI:20081 [Term] id: CHEBI:15513 name: acryloyl-CoA alt_id: CHEBI:26301 alt_id: CHEBI:13722 alt_id: CHEBI:8488 def: "The S-acryloyl derivative of coenzyme A." [] synonym: "Acryloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Acryloyl-coa" EXACT [ChEBI:] synonym: "Coenzyme A, S-2-propenoate" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrylyl-coa" RELATED [ChemIDplus:] synonym: "Acryloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Propenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Acrylyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POODSGUMUCVRTR-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:78117 "Beilstein Registry Number" xref: ChemIDplus:5776-58-9 "CAS Registry Number" xref: ChEBI:c0150 "UM-BBD compID" xref: KEGG COMPOUND:C00894 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:57367 is_a: CHEBI:19573 [Term] id: CHEBI:15532 name: myristoyl-CoA alt_id: CHEBI:9475 alt_id: CHEBI:14637 alt_id: CHEBI:52969 alt_id: CHEBI:26898 alt_id: CHEBI:15218 def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid." [] synonym: "n-C14:0-coenzyme A" RELATED [ChEBI:] synonym: "n-C14:0-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-tetradecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Tetradecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Myristoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H62N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAFKXOFBZQTQE-QSGBVPJFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15212474 "PubMed citation" xref: LIPID MAPS:LMFA07050008 "LIPID MAPS instance" xref: HMDB:HMDB01521 "HMDB" xref: CiteXplore:8444867 "PubMed citation" xref: CiteXplore:21266575 "PubMed citation" xref: CiteXplore:19782157 "PubMed citation" xref: CiteXplore:17716801 "PubMed citation" xref: CiteXplore:20920594 "PubMed citation" xref: ChemIDplus:3130-72-1 "CAS Registry Number" xref: Reaxys:8033632 "Reaxys Registry Number" xref: KEGG COMPOUND:C02593 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28875 relationship: is_conjugate_acid_of CHEBI:57385 is_a: CHEBI:33184 [Term] id: CHEBI:28726 name: 3-oxotetradecanoyl-CoA alt_id: CHEBI:20183 alt_id: CHEBI:1654 def: "A 3-oxo-fatty acyl-CoA that has formula C35H60N7O18P3S." [] synonym: "3-oxomyristoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxotetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H60N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05261 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15532 relationship: has_functional_parent CHEBI:37270 is_a: CHEBI:15489 relationship: is_conjugate_acid_of CHEBI:62543 [Term] id: CHEBI:27466 name: (S)-3-hydroxytetradecanoyl-CoA alt_id: CHEBI:400 alt_id: CHEBI:18754 def: "A (S)-3-hydroxyacyl-CoA that has formula C35H62N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxytetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H62N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBHKMHNDGRDCZ-STLSENOWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05260 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15532 relationship: has_functional_parent CHEBI:37374 is_a: CHEBI:15455 relationship: is_conjugate_acid_of CHEBI:62614 [Term] id: CHEBI:27721 name: trans-tetradec-2-enoyl-CoA alt_id: CHEBI:10734 alt_id: CHEBI:27079 def: "A tetradecenoyl-CoA that has formula C35H60N7O17P3S." [] synonym: "trans-tetradec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-tetradec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Tetradec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(2E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBCVYCOKMMMWLX-YYMFEJJQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:26900 relationship: has_functional_parent CHEBI:37271 relationship: is_conjugate_acid_of CHEBI:61405 [Term] id: CHEBI:15461 name: cis-tetradec-11-enoyl-CoA alt_id: CHEBI:18810 alt_id: CHEBI:449 alt_id: CHEBI:11078 def: "A Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(11Z)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(Z)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-UQEDNJKXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06737 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37273 is_a: CHEBI:52831 relationship: is_conjugate_acid_of CHEBI:57323 is_a: CHEBI:26900 [Term] id: CHEBI:15531 name: malonyl-CoA alt_id: CHEBI:14565 alt_id: CHEBI:25135 alt_id: CHEBI:6661 alt_id: CHEBI:43979 def: "The S-malonyl derivative of coenzyme A." [] synonym: "Coenzyme A, S-(hydrogen propanedioate)" RELATED [ChemIDplus:] synonym: "S-(Hydrogen malonyl)coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Malonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYOQGRJFJAKNA-DVVLENMVSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:MALONYL-COA "MetaCyc" xref: CiteXplore:16651524 "PubMed citation" xref: Wikipedia:Malonyl-CoA "Wikipedia" xref: CiteXplore:21763447 "PubMed citation" xref: Reaxys:78309 "Reaxys Registry Number" xref: CiteXplore:17126822 "PubMed citation" xref: CiteXplore:21199367 "PubMed citation" xref: CiteXplore:11934665 "PubMed citation" xref: LIPID MAPS:LMFA07050031 "LIPID MAPS instance" xref: ChemIDplus:524-14-1 "CAS Registry Number" xref: CiteXplore:21508288 "PubMed citation" xref: CiteXplore:11117381 "PubMed citation" xref: CiteXplore:18294446 "PubMed citation" xref: CiteXplore:17522981 "PubMed citation" xref: KEGG COMPOUND:C00083 "KEGG COMPOUND" xref: KEGG COMPOUND:524-14-1 "CAS Registry Number" xref: PDBeChem:MLC "PDBeChem" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57384 relationship: has_role CHEBI:63158 relationship: has_role CHEBI:25212 is_a: CHEBI:25136 [Term] id: CHEBI:15465 name: (R)-methylmalonyl-CoA alt_id: CHEBI:313 alt_id: CHEBI:10976 alt_id: CHEBI:18654 def: "The (R)-enantiomer of methylmalonyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYLMALONYL-COENZYME A" RELATED [PDBeChem:] synonym: "(R)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(R)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-AGCMQPJKSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MCA "PDBeChem" xref: KEGG COMPOUND:C01213 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57326 is_a: CHEBI:16625 [Term] id: CHEBI:15466 name: (S)-methylmalonyl-CoA alt_id: CHEBI:384 alt_id: CHEBI:43874 alt_id: CHEBI:11068 alt_id: CHEBI:18742 alt_id: CHEBI:11038 def: "The (S)-enantiomer of methylmalonyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-coenzyme A" RELATED [KEGG COMPOUND:] synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-IBNUZSNCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00683 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57327 is_a: CHEBI:16625 [Term] id: CHEBI:29119 name: (2-trans,4-cis)-deca-2,4-dienoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid." [] synonym: "2-trans-4-cis-decadienoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-4-cis-decadienoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2t,4c)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:] synonym: "(2-trans,4-cis)-deca-2,4-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FASAKYLWSRDQOH-IMVFQKDNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2332510 "PubMed citation" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:61907 is_a: CHEBI:51006 [Term] id: CHEBI:15463 name: cinnamoyl-CoA alt_id: CHEBI:3712 alt_id: CHEBI:13995 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid." [] synonym: "beta-phenylacryloyl-CoA" RELATED [ChEBI:] synonym: "beta-phenylacryloyl-coenzyme A" RELATED [ChEBI:] synonym: "benzylideneacetyl-CoA" RELATED [ChEBI:] synonym: "3-phenylacryloyl-CoA" RELATED [ChEBI:] synonym: "benzylideneacetyl-coenzyme A" RELATED [ChEBI:] synonym: "3-phenylprop-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "cinnamoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-phenylacryloyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinnamoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:18909906 "Reaxys Registry Number" xref: CiteXplore:1426272 "PubMed citation" xref: CiteXplore:8136368 "PubMed citation" xref: CiteXplore:15870094 "PubMed citation" xref: CiteXplore:11851410 "PubMed citation" xref: KEGG COMPOUND:C00540 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57324 is_a: CHEBI:17984 [Term] id: CHEBI:10956 name: (E)-cinnamoyl-CoA def: "The (E)-isomer of cinnamoyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-cinnamoyl-CoA" EXACT [UniProt:] synonym: "Cinnamoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-phenyl-2-propenoate), (E)-" RELATED [ChemIDplus:] synonym: "C30H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-KZKUDURGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76109-04-1 "CAS Registry Number" is_a: CHEBI:15463 relationship: is_conjugate_acid_of CHEBI:57252 [Term] id: CHEBI:15499 name: 4-coumaroyl-CoA alt_id: CHEBI:11979 alt_id: CHEBI:1813 alt_id: CHEBI:20349 def: "The S-(4-coumaroyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "4-Coumaroyl-coa" EXACT [ChemIDplus:] synonym: "4-Hydroxycinnamoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Coumaroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMZOKBALNZWDKI-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119785-99-8 "CAS Registry Number" xref: Beilstein:6047295 "Beilstein Registry Number" xref: KEGG COMPOUND:C00223 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36090 relationship: has_functional_parent CHEBI:15463 relationship: is_conjugate_acid_of CHEBI:57355 is_a: CHEBI:19573 [Term] id: CHEBI:11010 name: (R)-phenyllactoyl-CoA def: "An acyl-CoA having (R)-phenyllactoyl as the S-acyl group." [] synonym: "(R)-3-phenyllactyl-coenzyme A" RELATED [ChEBI:] synonym: "(R)-phenyllactoyl-coenzyme A" RELATED [ChEBI:] synonym: "(R)-3-phenyllactyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMUDVUPQINOSF-NHZRKUKBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57254 is_a: CHEBI:17984 [Term] id: CHEBI:15460 name: trans-tetradec-11-enoyl-CoA alt_id: CHEBI:273 alt_id: CHEBI:10946 alt_id: CHEBI:18625 def: "A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(11E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-XNKJMYHLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06736 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37274 is_a: CHEBI:52831 relationship: is_conjugate_acid_of CHEBI:57322 [Term] id: CHEBI:37283 name: heptanoyl-CoA def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid." [] synonym: "enanthyl-coenzyme A" RELATED [ChEBI:] synonym: "enanthyl-CoA" RELATED [ChEBI:] synonym: "heptanoyl-CoA" EXACT [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" RELATED [ChEBI:] synonym: "C7:0-CoA" RELATED [ChEBI:] synonym: "C28H48N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHVYGJMBUXUTSX-SVHODSNWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3818447 "PubMed citation" xref: CiteXplore:16024185 "PubMed citation" xref: HMDB:HMDB12969 "HMDB" xref: CiteXplore:7983681 "PubMed citation" xref: Beilstein:9607758 "Beilstein Registry Number" xref: Reaxys:9607758 "Reaxys Registry Number" xref: CiteXplore:8355261 "PubMed citation" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:61907 [Term] id: CHEBI:29004 name: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA alt_id: CHEBI:18561 alt_id: CHEBI:203 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid." [] synonym: "(3R)-3-isopropenyl-6-oxoenanthoyl-coenzyme A" RELATED [ChEBI:] synonym: "(3R)-3-isopropenyl-6-oxoheptanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(3R)-3-isopropenyl-6-oxoenanthoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMTHAXKUEKKCEY-PDQACDDGSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0678 "UM-BBD compID" xref: KEGG COMPOUND:C11407 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37283 relationship: has_functional_parent CHEBI:37287 is_a: CHEBI:61903 is_a: CHEBI:61912 is_a: CHEBI:51006 [Term] id: CHEBI:212 name: (3S)-3-isopropenyl-6-oxoheptanoyl-CoA def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid." [] synonym: "(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-isopropenyl-6-oxoenanthoyl-CoA" RELATED [ChEBI:] synonym: "(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMTHAXKUEKKCEY-PNPVFPMQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37283 relationship: has_functional_parent CHEBI:37291 is_a: CHEBI:61903 is_a: CHEBI:51006 is_a: CHEBI:61912 [Term] id: CHEBI:15479 name: isobutyryl-CoA alt_id: CHEBI:41634 alt_id: CHEBI:11629 alt_id: CHEBI:19712 alt_id: CHEBI:1214 alt_id: CHEBI:12754 def: "A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropionyl-CoA" RELATED [ChEBI:] synonym: "Isobutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8557569 "PubMed citation" xref: CiteXplore:3756180 "PubMed citation" xref: CiteXplore:12359132 "PubMed citation" xref: CiteXplore:17955482 "PubMed citation" xref: CiteXplore:17304052 "PubMed citation" xref: KEGG COMPOUND:C00630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16135 relationship: is_conjugate_acid_of CHEBI:57338 is_a: CHEBI:61905 is_a: CHEBI:25271 [Term] id: CHEBI:28259 name: (S)-3-hydroxyisobutyryl-CoA alt_id: CHEBI:399 alt_id: CHEBI:18753 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid." [] synonym: "(S)-3-hydroxy-2-methylpropionyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-2-methylpropanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxyisobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxyisobutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxyisobutanoyl-CoA" RELATED [ChEBI:] synonym: "(S)-3-Hydroxyisobutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-UQCJFRAESA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB01052 "HMDB" xref: CiteXplore:17160907 "PubMed citation" xref: KEGG COMPOUND:C06000 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15479 relationship: has_functional_parent CHEBI:37373 is_a: CHEBI:61902 is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:62611 [Term] id: CHEBI:29126 name: trans-dec-3-enoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid." [] synonym: "trans-3-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-dec-3-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-trans-decenoyl-CoA" RELATED [ChEBI:] synonym: "trans-3-decenoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-dec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-trans-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQGVNMQHZQJNII-ZJZQAHHTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11165738 "Reaxys Registry Number" xref: HMDB:HMDB02137 "HMDB" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37809 is_a: CHEBI:61907 is_a: CHEBI:51006 [Term] id: CHEBI:1373 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:46969 [Term] id: CHEBI:49281 name: 6-hydroxyhex-3-enoyl-CoA def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid." [] synonym: "6-hydroxyhex-3-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "6-hydroxy-3-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "6-hydroxy-3-hexenoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhex-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHMFZAKYSAIGU-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:49293 is_a: CHEBI:61902 is_a: CHEBI:51006 [Term] id: CHEBI:49294 name: cis-6-hydroxyhex-3-enoyl-CoA def: "A 6-hydroxyhex-3-enoyl-CoA that has formula C27H44N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3Z)-6-hydroxyhex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHMFZAKYSAIGU-YINSCCIPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49281 [Term] id: CHEBI:50111 name: deoxycholoyl-CoA def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycholoyl-coenzyme A" RELATED [ChEBI:] synonym: "deoxycholyl-CoA" RELATED [ChEBI:] synonym: "deoxycholyl-coenzyme A" RELATED [ChEBI:] synonym: "C45H74N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGXPYMXYISPEB-SIQRDODDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15560 "KEGG COMPOUND" xref: CiteXplore:6639941 "PubMed citation" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28834 relationship: is_conjugate_acid_of CHEBI:58810 is_a: CHEBI:52135 [Term] id: CHEBI:50117 name: phenylglyoxylyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid." [] synonym: "alpha-ketophenylacetyl-CoA" RELATED [ChEBI:] synonym: "benzoyl-formyl-CoA" RELATED [ChEBI:] synonym: "2-ketophenylacetyl-CoA" RELATED [ChEBI:] synonym: "Phenylglyoxylyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-oxo-2-phenylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-ketophenylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "oxo(phenyl)acetyl-coenzyme A" RELATED [ChEBI:] synonym: "2-oxo-2-phenylacetyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo(phenyl)acetyl-CoA" RELATED [ChEBI:] synonym: "2-ketophenylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "benzoyl-formyl coenzyme A" RELATED [ChEBI:] synonym: "C29H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPFQWSJIRGHD-SVHODSNWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15524 "KEGG COMPOUND" xref: CiteXplore:10336636 "PubMed citation" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:18280 is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:58811 [Term] id: CHEBI:10723 name: trans-dec-2-enoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid." [] synonym: "(2E)-2-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "2E-decenoyl-CoA" RELATED [LIPID MAPS:] synonym: "trans-Dec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-trans-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-Decenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-didehydroacyl-CoA (C10)" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-dec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "2E-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNBGCRQQFMNBM-YJHHLLFWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05275 "KEGG COMPOUND" xref: CiteXplore:1731641 "PubMed citation" xref: Reaxys:11165744 "Reaxys Registry Number" xref: CiteXplore:8439301 "PubMed citation" xref: LIPID MAPS:LMFA07050023 "LIPID MAPS instance" xref: HMDB:HMDB03948 "HMDB" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:50467 relationship: is_conjugate_acid_of CHEBI:61406 is_a: CHEBI:61907 is_a: CHEBI:51006 [Term] id: CHEBI:14261 name: feruloyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid." [] synonym: "feruloyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxycinnamoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H44N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11038271 "PubMed citation" xref: CiteXplore:19258320 "PubMed citation" xref: Reaxys:7683383 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:17620 relationship: is_conjugate_acid_of CHEBI:57276 is_a: CHEBI:17984 [Term] id: CHEBI:15511 name: trans-feruloyl-CoA alt_id: CHEBI:24033 alt_id: CHEBI:12881 alt_id: CHEBI:5047 def: "A feruloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-feruloic acid." [] synonym: "trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-feruloyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-feruloyl-CoA" EXACT [ChEBI:] synonym: "feruloyl-CoA" RELATED [ChEBI:] synonym: "trans-feruloyl-CoA" EXACT [UniProt:] synonym: "trans-Feruloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-NBXNMEGSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16666570 "PubMed citation" xref: KEGG COMPOUND:C00406 "KEGG COMPOUND" is_a: CHEBI:14261 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:12755 name: indol-3-ylacetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid." [] synonym: "S-(indol-3-ylacetyl)-CoA" RELATED [ChEBI:] synonym: "indol-3-ylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(indol-3-ylacetyl)-coenzyme A" RELATED [ChEBI:] synonym: "C31H43N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXOGUAPLOCTRFO-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16411 relationship: is_conjugate_acid_of CHEBI:57271 is_a: CHEBI:17984 [Term] id: CHEBI:50571 name: 3-oxooctadecanoyl-CoA def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "beta-ketostearoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxostearoyl-CoA" RELATED [ChEBI:] synonym: "3-oxostearoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxooctadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C39H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGOGWHDPDVAUNY-LFZQUHGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6404652 "PubMed citation" xref: CiteXplore:3527064 "PubMed citation" xref: CiteXplore:30485 "PubMed citation" xref: KEGG COMPOUND:C16216 "KEGG COMPOUND" xref: CiteXplore:2692567 "PubMed citation" xref: CiteXplore:2573353 "PubMed citation" xref: HMDB:HMDB06498 "HMDB" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:50576 is_a: CHEBI:15489 relationship: has_role CHEBI:25212 [Term] id: CHEBI:50577 name: (S)-3-hydroxyoctadecanoyl-CoA def: "A 3-hydroxyoctadecanoyl-CoA that has formula C39H70N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxystearoyl-CoA" RELATED [ChEBI:] synonym: "C39H70N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28+,32+,33+,34-,38+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZMAIEGYXCOYSH-SFKGBVSGSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:50579 is_a: CHEBI:50583 [Term] id: CHEBI:50583 name: 3-hydroxyoctadecanoyl-CoA def: "A 3-hydroxy fatty acyl-CoA that has formula C39H70N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "beta-Hydroxystearyl-coa" RELATED [ChemIDplus:] synonym: "3-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyoctadecanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "C39H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZMAIEGYXCOYSH-FWBOWLIOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42578-91-6 "CAS Registry Number" xref: KEGG COMPOUND:42578-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C16217 "KEGG COMPOUND" xref: HMDB:HMDB12715 "HMDB" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:50578 is_a: CHEBI:20060 [Term] id: CHEBI:52974 name: tetracosanoyl-CoA def: "A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids." [] synonym: "Lignoceroyl-coa" RELATED [ChemIDplus:] synonym: "Tetracosanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "tetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Lignoceroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "C24:0-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lignoceroyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24:0-CoA" RELATED [ChEBI:] synonym: "C45H82N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYMQYZWIUKGGY-JBKAVQFISA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB06526 "HMDB" xref: KEGG COMPOUND:C16529 "KEGG COMPOUND" xref: ChemIDplus:24305-30-4 "CAS Registry Number" xref: CiteXplore:8519780 "PubMed citation" xref: CiteXplore:17139608 "PubMed citation" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28866 is_a: CHEBI:61910 relationship: is_conjugate_acid_of CHEBI:65052 [Term] id: CHEBI:15469 name: alk-2-enoyl-CoA alt_id: CHEBI:11418 alt_id: CHEBI:874 alt_id: CHEBI:53024 alt_id: CHEBI:19308 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any alpha,beta-unsaturated fatty acid." [] synonym: "Dehydroacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2,3-Dehydroacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "alk-2-enoyl-CoAs" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(alk-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-didehydroacyl-CoA" RELATED [ChEBI:] synonym: "2,3-dehydroacyl-CoAs" RELATED [ChEBI:] synonym: "C24H37N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00605 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60015 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:11614 name: 2-methylbut-2-enoyl-coenzyme A def: "An alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylbut-2-enoic acid." [] synonym: "2-methylcrotonyl-coenzyme A" RELATED [ChEBI:] synonym: "2-methylcrotonoyl-CoA" RELATED [ChEBI:] synonym: "Methylcrotonyl-coa" RELATED [ChemIDplus:] synonym: "2-methylcrotonyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylcrotonoyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-methylcrotonoyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-methylcrotonoyl-CoA" RELATED [ChEBI:] synonym: "2-methylbut-2-enol-coenzyme A" RELATED [ChEBI:] synonym: "C26H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36432 relationship: is_conjugate_acid_of CHEBI:57260 is_a: CHEBI:15469 [Term] id: CHEBI:22961 name: butenoyl-CoA synonym: "butenoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:15469 [Term] id: CHEBI:25287 name: methylbutenoyl-CoA is_a: CHEBI:22961 [Term] id: CHEBI:25293 name: methylcrotonoyl-CoA is_a: CHEBI:25287 [Term] id: CHEBI:15543 name: vinylacetyl-CoA alt_id: CHEBI:27294 alt_id: CHEBI:9991 alt_id: CHEBI:15311 def: "The S-vinylacetyl derivative of coenzyme A." [] synonym: "but-3-enoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Vinylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UATIGEHITDTAGF-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02331 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: is_conjugate_acid_of CHEBI:57396 is_a: CHEBI:22961 [Term] id: CHEBI:27962 name: pent-2-enoyl-CoA alt_id: CHEBI:25870 alt_id: CHEBI:7970 def: "An alk-2-enoyl-CoA that has formula C26H42N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pent-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pent-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSFKOVNQYGUGN-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02451 "KEGG COMPOUND" is_a: CHEBI:15469 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:50998 name: trans-2,3-didehydroacyl-CoA alt_id: CHEBI:10704 alt_id: CHEBI:10706 alt_id: CHEBI:27043 alt_id: CHEBI:27042 alt_id: CHEBI:12862 alt_id: CHEBI:27046 alt_id: CHEBI:12857 alt_id: CHEBI:10709 alt_id: CHEBI:12859 synonym: "trans-2,3-didehydroacyl-CoA" EXACT [ChEBI:] synonym: "trans-2-enoyl-CoAs" RELATED [ChEBI:] synonym: "trans-2,3-Dehydroacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Didehydroacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-Didehydroacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans-2-Enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H37N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00658 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58856 is_a: CHEBI:15469 [Term] id: CHEBI:11392 name: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA def: "An adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-D-ribosyl substituent at C-2'." [] synonym: "2'-(5-triphospho-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-(5-triphosphoribosyl)-3'-dephospho-CoA" EXACT [UniProt:] synonym: "C26H46N7O26P5S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWZJXFBUKDGOX-JIRKQKIOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51277 relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:37096 relationship: is_conjugate_acid_of CHEBI:61378 [Term] id: CHEBI:62014 name: cis-tetradec-3-enoyl-CoA def: "A tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-tetradec-3-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "(Z)-tetradec-3-enoyl-CoA" RELATED [ChEBI:] synonym: "cis-tetradec-3-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "C35H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSOCUKXLUZQJHU-AOVQAXKGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26900 relationship: is_conjugate_acid_of CHEBI:61968 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:62204 name: S-alkyl-CoA def: "An alkyl sulfide consisting of coenzyme A carrying an S-alkyl substituent." [] synonym: "alkyl-CoA" RELATED [ChEBI:] synonym: "S-alkyl-coenzyme A" RELATED [ChEBI:] synonym: "alkyl-coenzyme A" RELATED [ChEBI:] synonym: "CoA thioether" RELATED [ChEBI:] synonym: "coenzyme A thioether" RELATED [ChEBI:] synonym: "C21H35N7O16P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:22327 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27874 name: 3-hydroxy-3-methylbutyl-CoA alt_id: CHEBI:20072 alt_id: CHEBI:1544 def: "An S-alkyl-CoA having 3-hydroxy-3-methylbutyl as the S-alkyl component." [] synonym: "3-hydroxyisovaleryl-CoA" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyl coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxyisovaleryl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyisopentyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisopentyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C26H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WARAAVQLBVQAKL-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05997 "KEGG COMPOUND" is_a: CHEBI:62204 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15448 name: (1-hydroxycyclohexyl)acetyl-CoA alt_id: CHEBI:140 alt_id: CHEBI:18506 alt_id: CHEBI:10819 def: "A 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(1-Hydroxycyclohexan-1-yl)acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWNCFVRYBIYOCK-SVHODSNWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04316 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37276 relationship: is_conjugate_acid_of CHEBI:57311 is_a: CHEBI:20060 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15459 name: (3S)-citryl-CoA alt_id: CHEBI:10891 alt_id: CHEBI:216 alt_id: CHEBI:18572 def: "An (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group" [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-Citryl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S)-citryl-CoA" EXACT [ChEBI:] synonym: "C27H42N7O22P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHVFHZGGMJDGGZ-OZHIPCIHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00566 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30769 relationship: is_conjugate_acid_of CHEBI:57321 is_a: CHEBI:15455 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15464 name: (E,E)-piperonyl-CoA alt_id: CHEBI:10958 alt_id: CHEBI:281 alt_id: CHEBI:18632 def: "An unsaturated fatty acyl-CoA that has formula C33H44N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-Piperoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E,E)-piperoyl-CoA" RELATED [ChEBI:] synonym: "C33H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVZCNXLEOONCV-TZKXQVKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02611 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37316 relationship: is_conjugate_acid_of CHEBI:57325 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28276 name: (S)-3-hydroxyhexanoyl-CoA alt_id: CHEBI:419 alt_id: CHEBI:18780 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA." [] synonym: "(S)-3-hydroxycaproyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxycaproyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxyhexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-Hydroxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxyhexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAHKRMGOFIORX-IKTBLOROSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050017 "LIPID MAPS instance" xref: KEGG COMPOUND:C05268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37049 is_a: CHEBI:61902 relationship: is_conjugate_acid_of CHEBI:62075 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:18206 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA alt_id: CHEBI:11516 alt_id: CHEBI:1009 alt_id: CHEBI:19464 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid." [] synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A" RELATED [ChEBI:] synonym: "2-Amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [KEGG COMPOUND:] synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [ChEBI:] synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [ChEBI:] synonym: "C28H43N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGNJOBQFRZLRY-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05165 "KEGG COMPOUND" xref: UM-BBD:c0549 "UM-BBD compID" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:58410 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27754 name: methacrylyl-CoA alt_id: CHEBI:19706 alt_id: CHEBI:1208 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid." [] synonym: "S-methacryloyl-coenzyme-A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methacryloyl-CoA" RELATED [ChEBI:] synonym: "Methacrylyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Methylacrylyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methacrylyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Methylprop-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPALUEYCDZWBOV-NDZSKPAWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6008-91-9 "CAS Registry Number" xref: CiteXplore:10989419 "PubMed citation" xref: CiteXplore:11580916 "PubMed citation" xref: Reaxys:78213 "Reaxys Registry Number" xref: MetaCyc:METHACRYLYL-COA "MetaCyc" xref: KEGG COMPOUND:C03460 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25219 is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:62500 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27866 name: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA alt_id: CHEBI:1245 alt_id: CHEBI:19734 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid." [] synonym: "(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPFCCJPSQOMPY-YBHYYHSUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07160 "KEGG COMPOUND" xref: ChEBI:c0411 "UM-BBD compID" relationship: has_functional_parent CHEBI:28045 is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15480 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA alt_id: CHEBI:1432 alt_id: CHEBI:19935 alt_id: CHEBI:11729 alt_id: CHEBI:11728 def: "A 2-enoyl-CoA that has formula C32H50N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H50N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C32H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVEJAKPMABGOEE-JQQGIELXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01291 "KEGG COMPOUND" is_a: CHEBI:19573 relationship: is_conjugate_acid_of CHEBI:57339 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:37439 name: 3-isopropenylpimeloyl-CoA alt_id: CHEBI:20091 alt_id: CHEBI:29481 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid." [] synonym: "3-isopropenylpimeloyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Isopropenylpimelyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Isopropenylpimelyl-CoA" RELATED [UM-BBD:] synonym: "3-Isopropenylpimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H50N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C31H50N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(CCCC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUBHAICAISWSAN-IHEBCORQSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0686 "UM-BBD compID" xref: KEGG COMPOUND:C11936 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28188 name: 3-methylbut-3-enoyl-CoA alt_id: CHEBI:20120 alt_id: CHEBI:1589 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbut-3-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-methyl-vinylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Methyl-vinylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBMJJWIKMZYESJ-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15619721 "PubMed citation" xref: KEGG COMPOUND:C03466 "KEGG COMPOUND" is_a: CHEBI:61905 is_a: CHEBI:25271 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15490 name: 3-oxoadipyl-CoA alt_id: CHEBI:1632 alt_id: CHEBI:20164 alt_id: CHEBI:11872 def: "The S-(3-oxoadipyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoadipyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKKKAAPGXHWXOO-BIEWRJSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37440 relationship: is_conjugate_acid_of CHEBI:57348 is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15495 name: 4,8,12-trimethyltridecanoyl-CoA alt_id: CHEBI:11928 alt_id: CHEBI:1757 alt_id: CHEBI:20281 def: "A multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A." [] synonym: "4,8,12-TMTD-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8,12-trimethyltridecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4,8,12-trimethyltridecylyl-coenzyme A" RELATED [ChEBI:] synonym: "4,8,12-trimethyltridecylyl-CoA" RELATED [ChEBI:] synonym: "4,8,12-Trimethyltridecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUOZFCHODHLHG-LEJRVOBCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07296 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57351 is_a: CHEBI:18100 is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15502 name: 5-hydroxythiophene-2-carbonyl-CoA alt_id: CHEBI:2130 alt_id: CHEBI:20594 alt_id: CHEBI:12141 def: "An acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A." [] synonym: "S-(5-hydroxythiophene-2-carbonyl)-CoA" RELATED [ChEBI:] synonym: "5-hydroxythiophene-2-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxythiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxythiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBINDTXSDBAEW-ITIYDSSPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07348 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:57358 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15505 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:2189 alt_id: CHEBI:12215 alt_id: CHEBI:20724 def: "The S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxycyclohex-1-enecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCJUEJWJADAGR-CRVKRRNDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06749 "KEGG COMPOUND" xref: ChEBI:c0230 "UM-BBD compID" is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:57361 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28168 name: 6-oxocyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:20737 alt_id: CHEBI:2206 def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid." [] synonym: "6-ketocyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxocyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOMSXVUILWRSA-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09821 "KEGG COMPOUND" is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27979 name: all-cis-icosa-8,11,14-trienoyl-CoA alt_id: CHEBI:2300 alt_id: CHEBI:20806 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid." [] synonym: "8Z,11Z,14Z-eicosatrienoyl-CoA" RELATED [LIPID MAPS:] synonym: "(8Z,11Z,14Z)-eicosatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "all-cis-icosa-8,11,14-trienoyl-CoA" EXACT [ChEBI:] synonym: "all-cis-eicosa-8,11,14-trienoyl-coenzyme A" RELATED [ChEBI:] synonym: "all-cis-eicosa-8,11,14-trienoyl-CoA" RELATED [ChEBI:] synonym: "all-cis-icosa-8,11,14-trienoyl-coenzyme A" RELATED [ChEBI:] synonym: "CoA[20:3(8Z,11Z,14Z)]" RELATED [LIPID MAPS:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "8Z,11Z,14Z-icosatrienoyl-CoA" RELATED [ChEBI:] synonym: "8,11,14-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(8Z,11Z,14Z)-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Eicosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJWJALRUNNZIBB-DDQUOPDJSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB03947 "HMDB" xref: LIPID MAPS:LMFA07050011 "LIPID MAPS instance" xref: CiteXplore:3426550 "PubMed citation" xref: KEGG COMPOUND:C03595 "KEGG COMPOUND" is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:53486 is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15351 name: acetyl-CoA alt_id: CHEBI:40470 alt_id: CHEBI:22192 alt_id: CHEBI:2408 alt_id: CHEBI:13712 def: "An acyl-CoA having acetyl as its S-acetyl component." [] synonym: "S-acetyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-acetyl-CoA" RELATED [ChEBI:] synonym: "AcCoA" RELATED [ChEBI:] synonym: "Acetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C23H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:78145 "Reaxys Registry Number" xref: CiteXplore:16667687 "PubMed citation" xref: CiteXplore:12739170 "PubMed citation" xref: CiteXplore:15247244 "PubMed citation" xref: CiteXplore:17189273 "PubMed citation" xref: CiteXplore:18613815 "PubMed citation" xref: CiteXplore:16101314 "PubMed citation" xref: CiteXplore:16708165 "PubMed citation" xref: CiteXplore:17631502 "PubMed citation" xref: CiteXplore:3950616 "PubMed citation" xref: CiteXplore:17242360 "PubMed citation" xref: CiteXplore:19596230 "PubMed citation" xref: ChemIDplus:72-89-9 "CAS Registry Number" xref: CiteXplore:19914586 "PubMed citation" xref: CiteXplore:19356710 "PubMed citation" xref: CiteXplore:12527305 "PubMed citation" xref: PDBeChem:ACO "PDBeChem" xref: ChEBI:c0031 "UM-BBD compID" xref: KEGG COMPOUND:72-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C00024 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:57288 is_a: CHEBI:17984 relationship: has_role CHEBI:35224 relationship: has_role CHEBI:23354 relationship: has_role CHEBI:62049 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15537 name: phenylacetyl-CoA alt_id: CHEBI:14780 alt_id: CHEBI:8086 alt_id: CHEBI:25980 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid." [] synonym: "Phenylacetyl-coa" EXACT [ChemIDplus:] synonym: "Phenylacetyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(benzeneacetate)" RELATED [ChemIDplus:] synonym: "Phenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9297469 "PubMed citation" xref: CiteXplore:8352646 "PubMed citation" xref: CiteXplore:666745 "PubMed citation" xref: Reaxys:8399067 "Reaxys Registry Number" xref: CiteXplore:6838224 "PubMed citation" xref: CiteXplore:2009287 "PubMed citation" xref: CiteXplore:6142928 "PubMed citation" xref: CiteXplore:11260461 "PubMed citation" xref: ChemIDplus:7532-39-0 "CAS Registry Number" xref: CiteXplore:2553650 "PubMed citation" xref: HMDB:HMDB06503 "HMDB" xref: KEGG COMPOUND:C00582 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30745 relationship: has_functional_parent CHEBI:15351 relationship: is_conjugate_acid_of CHEBI:57390 is_a: CHEBI:17984 relationship: has_role CHEBI:25212 [Term] id: CHEBI:28773 name: 4-hydroxyphenylacetyl-CoA alt_id: CHEBI:20421 alt_id: CHEBI:1876 def: "A phenylacetyl-CoA that has formula C29H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPCAQTOAAYEBGJ-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05338 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15537 relationship: has_functional_parent CHEBI:18101 is_a: CHEBI:25981 [Term] id: CHEBI:17984 name: acyl-CoA alt_id: CHEBI:13802 alt_id: CHEBI:22223 alt_id: CHEBI:13727 alt_id: CHEBI:2455 def: "A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid." [] synonym: "Acyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Acyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C22H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:11264983 "PubMed citation" xref: CiteXplore:11524729 "PubMed citation" xref: CiteXplore:16495773 "PubMed citation" xref: CiteXplore:21541677 "PubMed citation" xref: CiteXplore:21514367 "PubMed citation" xref: KEGG COMPOUND:9029-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C00040 "KEGG COMPOUND" is_a: CHEBI:51277 relationship: is_conjugate_acid_of CHEBI:58342 relationship: has_role CHEBI:62049 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:34300 name: 2-naphthoyl-CoA def: "An acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.." [] synonym: "2-Naphthoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthoyl-coenzyme A" RELATED [ChEBI:] synonym: "C32H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "C32H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWZDDZXXDPFNM-YGFBVEKBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21124915 "PubMed citation" xref: CiteXplore:19854898 "PubMed citation" xref: KEGG COMPOUND:C14120 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36106 is_a: CHEBI:17984 [Term] id: CHEBI:52135 name: steroidal acyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any steroidal carboxylic acid." [] synonym: "steroidal acylcoenzyme A" RELATED [ChEBI:] synonym: "steroidal acyl-coenzyme A" RELATED [ChEBI:] synonym: "steroidal acyl-CoAs" RELATED [ChEBI:] synonym: "steroidal acyl-coenzyme As" RELATED [ChEBI:] is_a: CHEBI:17984 [Term] id: CHEBI:23197 name: cholestanoyl-CoA def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestan-26-oic acid." [] synonym: "cholestanoyl-coenzyme As" RELATED [ChEBI:] synonym: "cholestanoyl-CoAs" RELATED [ChEBI:] synonym: "cholestanoyl-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:52135 [Term] id: CHEBI:27458 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:20213 alt_id: CHEBI:1691 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H80N7O21P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-YZBUYOTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05450 "KEGG COMPOUND" relationship: has_role CHEBI:48887 is_a: CHEBI:23197 [Term] id: CHEBI:52050 name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [SUBMITTER:] synonym: "C48H80N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-MTLGCJAASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15614 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48742 is_a: CHEBI:27458 relationship: is_conjugate_acid_of CHEBI:59807 [Term] id: CHEBI:27379 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:20214 alt_id: CHEBI:1693 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O21P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLXQJGPNLCTLM-YFXOTMPNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05467 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58507 is_a: CHEBI:23197 [Term] id: CHEBI:15493 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1699 alt_id: CHEBI:11899 alt_id: CHEBI:20222 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A." [] synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A" RELATED [JCBN:] synonym: "3,7,12-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChemIDplus:] synonym: "trihydroxycoprostanoyl-CoA" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:] synonym: "3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-" RELATED [ChemIDplus:] synonym: "Thca-CoA" RELATED [ChemIDplus:] synonym: "S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate" RELATED [ChemIDplus:] synonym: "3,7,12-Trihydroxycholestan-26-oyl-coa" RELATED [ChemIDplus:] synonym: "THCA-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57458-60-3 "CAS Registry Number" xref: CiteXplore:8694830 "PubMed citation" xref: CiteXplore:8301225 "PubMed citation" xref: CiteXplore:12966071 "PubMed citation" xref: CiteXplore:1351423 "PubMed citation" xref: CiteXplore:3183523 "PubMed citation" xref: KEGG COMPOUND:C04760 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18402 relationship: has_role CHEBI:25212 relationship: is_conjugate_acid_of CHEBI:63001 is_a: CHEBI:23197 [Term] id: CHEBI:37643 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration." [] synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" EXACT [ChEBI:] synonym: "(25S)-3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:] synonym: "(25S)-THCA-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-SEGQUPMDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15493 [Term] id: CHEBI:37642 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration." [] synonym: "(25R)-THCA-CoA" RELATED [ChEBI:] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(25R)-3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:] synonym: "(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-FJWDCHQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15613 "KEGG COMPOUND" xref: Beilstein:8185530 "Beilstein Registry Number" is_a: CHEBI:15493 relationship: is_conjugate_acid_of CHEBI:58677 [Term] id: CHEBI:27403 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:20225 alt_id: CHEBI:1701 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A." [] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZBMUAIJWNJARR-LUAYSRQUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05448 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48736 is_a: CHEBI:23197 [Term] id: CHEBI:28533 name: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1704 alt_id: CHEBI:20229 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A." [] synonym: "3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWTJBRPOHKIMDT-MVFHLHSISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05449 "KEGG COMPOUND" is_a: CHEBI:23197 [Term] id: CHEBI:15494 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1709 alt_id: CHEBI:20234 alt_id: CHEBI:11903 def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:] synonym: "C48H80N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-UVNMPUASSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3183523 "PubMed citation" xref: KEGG COMPOUND:C04644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16577 relationship: has_role CHEBI:48887 is_a: CHEBI:23197 [Term] id: CHEBI:48474 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-NOMRFMDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15494 relationship: has_functional_parent CHEBI:48467 relationship: is_conjugate_acid_of CHEBI:58752 [Term] id: CHEBI:23203 name: cholestenoyl-CoA def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid." [] synonym: "cholestenoyl-CoAs" RELATED [ChEBI:] synonym: "cholestenoyl-coenzyme A" RELATED [ChEBI:] synonym: "cholestenoyl-coenzyme As" RELATED [ChEBI:] is_a: CHEBI:52135 [Term] id: CHEBI:27505 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA alt_id: CHEBI:20217 alt_id: CHEBI:1695 def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-SQEGORTJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05460 "KEGG COMPOUND" relationship: has_role CHEBI:48887 is_a: CHEBI:23203 [Term] id: CHEBI:52432 name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA that has formula C48H78N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H78N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-JMOYVIBVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27505 relationship: has_role CHEBI:48887 relationship: is_conjugate_acid_of CHEBI:59879 [Term] id: CHEBI:27393 name: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA alt_id: CHEBI:1705 alt_id: CHEBI:20230 def: "A cholestenoyl-CoA that has formula C48H78N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C48H78N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEBZZAWTQNNGPK-ZAVIOYSRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05447 "KEGG COMPOUND" is_a: CHEBI:23203 [Term] id: CHEBI:23218 name: choloyl-CoAs def: "A steroidal acyl-CoA formed by thioester formation between coenzyme A and any cholic acid." [] synonym: "cholyl-coenzyme A" RELATED [ChEBI:] synonym: "choloyl-CoA" RELATED [ChEBI:] synonym: "cholyl-CoA" RELATED [ChEBI:] synonym: "choloyl-coenzyme As" RELATED [ChEBI:] is_a: CHEBI:52135 [Term] id: CHEBI:28701 name: chenodeoxycholoyl-CoA alt_id: CHEBI:23095 alt_id: CHEBI:3589 def: "A choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "chenodeoxycholoyl-coenzyme A" RELATED [ChEBI:] synonym: "Chenodeoxycholoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C45H74N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIWDDMINEZBCTG-RUAADODMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2722825 "PubMed citation" xref: CiteXplore:10817395 "PubMed citation" xref: CiteXplore:10884298 "PubMed citation" xref: CiteXplore:11673457 "PubMed citation" xref: KEGG COMPOUND:C05337 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16755 relationship: is_conjugate_acid_of CHEBI:62989 is_a: CHEBI:23218 [Term] id: CHEBI:15519 name: choloyl-CoA alt_id: CHEBI:3671 alt_id: CHEBI:13988 alt_id: CHEBI:37644 def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid." [] synonym: "choloyl-coenzyme A" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A" RELATED [ChEBI:] synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA" RELATED [ChEBI:] synonym: "cholyl-coenzyme A" RELATED [ChEBI:] synonym: "cholyl-CoA" RELATED [ChEBI:] synonym: "Choloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA" RELATED [ChEBI:] synonym: "C45H74N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10706581 "PubMed citation" xref: CiteXplore:3741411 "PubMed citation" xref: CiteXplore:10884298 "PubMed citation" xref: CiteXplore:869918 "PubMed citation" xref: CiteXplore:6639941 "PubMed citation" xref: KEGG COMPOUND:C01794 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57373 is_a: CHEBI:23218 relationship: has_functional_parent CHEBI:16359 [Term] id: CHEBI:52668 name: 1,4-dihydroxy-2-naphthoyl-CoA def: "An acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid." [] synonym: "1,4-Dihydroxy-2-naphthoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "DHNA-CoA" RELATED [SUBMITTER:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dihydroxy-2-naphthoyl-coenzyme A" RELATED [ChEBI:] synonym: "C32H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTINLGPKDJURZ-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20643650 "PubMed citation" xref: CiteXplore:19321747 "PubMed citation" xref: KEGG COMPOUND:C15547 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:18094 relationship: is_conjugate_acid_of CHEBI:58897 [Term] id: CHEBI:27639 name: (E)-2-benzylidenesuccinyl-CoA alt_id: CHEBI:10948 alt_id: CHEBI:4731 alt_id: CHEBI:21124 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid." [] synonym: "(trans)-2-benzylidenesuccinyl-coenzyme A" RELATED [ChEBI:] synonym: "(trans)-2-benzylidenesuccinyl-CoA" RELATED [ChEBI:] synonym: "(E)-2-benzylidenesuccinyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Benzylidenesuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "E-Phenylitaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZCKPNGZPENDV-RUCZCKOISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09818 "KEGG COMPOUND" xref: ChEBI:c0342 "UM-BBD compID" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:58519 [Term] id: CHEBI:31136 name: 5-hydroxyferuloyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid." [] synonym: "5-hydroxyferuloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "5-Hydroxyferuloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme A" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoA" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A" RELATED [ChEBI:] synonym: "coenzyme A, S-(3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate)" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-5-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILSPFIPSQSFPCN-PVMJKYSESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12203 "KEGG COMPOUND" xref: CiteXplore:17976886 "PubMed citation" xref: Reaxys:7683506 "Reaxys Registry Number" xref: CiteXplore:16099486 "PubMed citation" xref: CiteXplore:7994176 "PubMed citation" xref: CiteXplore:10482677 "PubMed citation" xref: CiteXplore:16153410 "PubMed citation" xref: KEGG COMPOUND:59862-14-5 "CAS Registry Number" xref: ChemIDplus:59862-14-5 "CAS Registry Number" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:20582 [Term] id: CHEBI:15522 name: formyl-CoA alt_id: CHEBI:5150 alt_id: CHEBI:49609 alt_id: CHEBI:14282 alt_id: CHEBI:24092 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid." [] synonym: "formyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Formyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C22H36N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXMOKYXNAPLNCW-GORZOVPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9166898 "PubMed citation" xref: Reaxys:21305801 "Reaxys Registry Number" xref: CiteXplore:10709654 "PubMed citation" xref: CiteXplore:11330072 "PubMed citation" xref: HMDB:HMDB03419 "HMDB" xref: CiteXplore:10379198 "PubMed citation" xref: KEGG COMPOUND:C00798 "KEGG COMPOUND" xref: PDBeChem:FYN "PDBeChem" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:57376 relationship: has_functional_parent CHEBI:30751 [Term] id: CHEBI:15542 name: thiophene-2-carbonyl-CoA alt_id: CHEBI:26972 alt_id: CHEBI:15238 alt_id: CHEBI:9562 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "Thiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O17P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APTYNAZODMUFPO-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07347 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:57395 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:49261 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohex-1,5-diene-1-carboxy-CoA" RELATED [ChEBI:] synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "3-hydroxycyclohex-1,5-diene-1-carboxy-coenzyme A" RELATED [ChEBI:] synonym: "C28H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDXKTBIXZUTNGC-CRVKRRNDSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15520 relationship: is_conjugate_acid_of CHEBI:58801 is_a: CHEBI:17984 [Term] id: CHEBI:29489 name: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid." [] synonym: "4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-isopropenyl-2-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-isopropenyl-2-oxy-cyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTPWRCREAVUAOI-KSYPWXJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11935 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 is_a: CHEBI:17984 is_a: CHEBI:15489 [Term] id: CHEBI:28557 name: cyclohexane-1-carbonyl-CoA alt_id: CHEBI:23474 alt_id: CHEBI:4011 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid." [] synonym: "cyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "Cyclohexanecarboxyl-coa" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexanecarboxyl-coenzyme A" RELATED [ChemIDplus:] synonym: "cyclohexane-1-carboxyl-coenzyme A" RELATED [ChEBI:] synonym: "Coenzyme A, S-cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "Cyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRSKGVRHSLILFG-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20380499 "Reaxys Registry Number" xref: CiteXplore:4047029 "PubMed citation" xref: ChemIDplus:5960-12-3 "CAS Registry Number" xref: CiteXplore:20345662 "PubMed citation" xref: CiteXplore:679070 "PubMed citation" xref: CiteXplore:5690179 "PubMed citation" xref: KEGG COMPOUND:C09823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27664 name: 2-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:19670 alt_id: CHEBI:1181 def: "A 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid." [] synonym: "2-oxocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "2-ketocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "2-ketocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "2-oxocyclohexane-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "2-Ketocyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "2-ketocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxocyclohexane-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLNPJARTQOCKR-OXXAVVHVSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0217 "UM-BBD compID" xref: KEGG COMPOUND:C09813 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37375 is_a: CHEBI:15489 [Term] id: CHEBI:28169 name: 2-hydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:19635 alt_id: CHEBI:1153 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxycyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:] synonym: "2-Hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "2-hydroxycyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "2-Hydroxycyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "2-Hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-Hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIFANTIHESWSAR-AZKLLKNGSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0216 "UM-BBD compID" xref: KEGG COMPOUND:C09812 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37377 is_a: CHEBI:20060 [Term] id: CHEBI:28011 name: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:2227 alt_id: CHEBI:20746 def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid." [] synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:] synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "6-Oxo-2-hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJOIUADEGVEIA-SOAMHPODSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09825 "KEGG COMPOUND" xref: UM-BBD:c0232 "UM-BBD compID" relationship: has_functional_parent CHEBI:28557 is_a: CHEBI:15489 is_a: CHEBI:20060 [Term] id: CHEBI:28576 name: 2,6-dihydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:951 alt_id: CHEBI:19399 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dihydroxycyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "2,6-Dihydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDVOAQDDLQQSLO-CXCAYBSSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09824 "KEGG COMPOUND" xref: UM-BBD:c0231 "UM-BBD compID" relationship: has_functional_parent CHEBI:28557 is_a: CHEBI:62618 [Term] id: CHEBI:29473 name: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-coenzyme A" RELATED [ChEBI:] synonym: "2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHSFKYBKMYLOCI-IFBDJYIYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11934 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37379 is_a: CHEBI:20060 [Term] id: CHEBI:27610 name: cyclohexa-2,5-diene-1-carbonyl-CoA alt_id: CHEBI:4006 alt_id: CHEBI:23462 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid." [] synonym: "Cyclohex-2,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-2,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-2,5-diene-1-formyl-CoA" RELATED [ChEBI:] synonym: "cyclohex-2,5-dienecarboxyl-coenzyme A" RELATED [ChEBI:] synonym: "Cyclohex-2,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohexa-2,5-diene-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "Cyclohex-2,5-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVYLQATKJQWLV-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09809 "KEGG COMPOUND" xref: UM-BBD:c0213 "UM-BBD compID" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28005 name: cyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:23461 alt_id: CHEBI:4005 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid." [] synonym: "Cyclohex-1-enecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1-ene-1-formyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-1-ene-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "cyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "Cyclohex-1-enecarboxyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTTZSBMCHSFQSJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20597765 "Reaxys Registry Number" xref: UM-BBD:c0215 "UM-BBD compID" xref: KEGG COMPOUND:C09811 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28443 name: cyclohexa-1,4-diene-1-carbonyl-CoA alt_id: CHEBI:23459 alt_id: CHEBI:4004 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid." [] synonym: "cyclohex-1,4-diene-1-carboxyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-1,4-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,4-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohexa-1,4-diene-1-carbonyl-coenzyme A" RELATED [ChEBI:] synonym: "Cyclohex-1,4-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFPJXYSCWCOLU-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0214 "UM-BBD compID" xref: KEGG COMPOUND:C09810 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:61940 name: aroyl-CoA is_a: CHEBI:17984 [Term] id: CHEBI:27490 name: 2-fluorobenzoyl-CoA alt_id: CHEBI:1097 alt_id: CHEBI:19578 def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid." [] synonym: "2-fluorobenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJZDBMQDENLSBH-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20380495 "Reaxys Registry Number" xref: KEGG COMPOUND:C02784 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:19577 is_a: CHEBI:61940 is_a: CHEBI:62048 is_a: CHEBI:37143 [Term] id: CHEBI:27677 name: 4-fluorobenzoyl-CoA alt_id: CHEBI:20365 alt_id: CHEBI:1829 def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid." [] synonym: "4-fluorobenzoylcoenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-4-fluorobenzoyl coenzyme A" RELATED [ChEBI:] synonym: "S-4-fluorobenzoyl CoA" RELATED [ChEBI:] synonym: "4-fluorobenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "4-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORILDBXADZMSHG-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12044179 "PubMed citation" xref: Reaxys:8399074 "Reaxys Registry Number" xref: KEGG COMPOUND:C02802 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:20364 is_a: CHEBI:61940 is_a: CHEBI:62048 is_a: CHEBI:37143 [Term] id: CHEBI:32587 name: 2-hydroxybenzoyl-CoA def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid." [] synonym: "salicoyl-CoA" RELATED [ChEBI:] synonym: "2-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "o-hydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "salicoyl-coenzyme A" RELATED [ChEBI:] synonym: "o-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTKKDFTVSNSVEE-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19757094 "PubMed citation" xref: Reaxys:20087216 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:61940 is_a: CHEBI:62618 [Term] id: CHEBI:28042 name: 3-fluorobenzoyl-CoA alt_id: CHEBI:1505 alt_id: CHEBI:20022 def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-3-fluorobenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-4-fluorobenzoyl-CoA" RELATED [ChEBI:] synonym: "3-fluorobenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHBNFVMHAFFMNY-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20380498 "Reaxys Registry Number" xref: KEGG COMPOUND:C02792 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:20021 is_a: CHEBI:61940 is_a: CHEBI:62048 is_a: CHEBI:37143 [Term] id: CHEBI:15515 name: benzoyl-CoA alt_id: CHEBI:13882 alt_id: CHEBI:8952 alt_id: CHEBI:13883 alt_id: CHEBI:22735 def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-benzoyl-coenzyme A" RELATED [ChEBI:] synonym: "benzoyl-coenzyme A" RELATED [ChEBI:] synonym: "benzoyl-S-coenzyme A" RELATED [ChEBI:] synonym: "S-Benzoate coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Benzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9297469 "PubMed citation" xref: HMDB:HMDB02252 "HMDB" xref: CiteXplore:20578740 "PubMed citation" xref: CiteXplore:8352646 "PubMed citation" xref: CiteXplore:3102706 "PubMed citation" xref: CiteXplore:15458418 "PubMed citation" xref: CiteXplore:5534109 "PubMed citation" xref: CiteXplore:15812036 "PubMed citation" xref: CiteXplore:10903310 "PubMed citation" xref: CiteXplore:2753161 "PubMed citation" xref: CiteXplore:11827519 "PubMed citation" xref: CiteXplore:8661934 "PubMed citation" xref: CiteXplore:9746358 "PubMed citation" xref: CiteXplore:15916608 "PubMed citation" xref: Reaxys:78297 "Reaxys Registry Number" xref: CiteXplore:1555579 "PubMed citation" xref: CiteXplore:12511484 "PubMed citation" xref: CiteXplore:10766750 "PubMed citation" xref: KEGG COMPOUND:6756-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C00512 "KEGG COMPOUND" xref: ChEBI:c0119 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:57369 is_a: CHEBI:61940 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:15470 name: 2,4-dichlorobenzoyl-CoA alt_id: CHEBI:19349 alt_id: CHEBI:908 alt_id: CHEBI:11439 def: "An aroyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group." [] synonym: "2,4-dichlorobenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H38Cl2N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVYUVNTXZVQRL-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8626335 "PubMed citation" xref: UM-BBD:c0189 "UM-BBD compID" xref: KEGG COMPOUND:C06671 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30748 relationship: is_conjugate_acid_of CHEBI:57329 is_a: CHEBI:61940 [Term] id: CHEBI:15498 name: 4-chlorobenzoyl-CoA alt_id: CHEBI:1804 alt_id: CHEBI:11974 alt_id: CHEBI:20335 def: "A chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid" [] synonym: "Coenzyme A, S-(4-chlorobenzoate)" RELATED [ChemIDplus:] synonym: "4-Chlorobenzoyl coenzyme A" RELATED [ChemIDplus:] synonym: "4-Cba-coa" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chlorobenzoyl coa" RELATED [KEGG COMPOUND:] synonym: "4-Chlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39ClN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEPSOKCZMQPCBI-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:117380-98-0 "CAS Registry Number" xref: CiteXplore:8218302 "PubMed citation" xref: KEGG COMPOUND:C06387 "KEGG COMPOUND" xref: ChEBI:c0190 "UM-BBD compID" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30747 relationship: is_conjugate_acid_of CHEBI:57354 is_a: CHEBI:23136 [Term] id: CHEBI:15509 name: 2-succinylbenzoyl-CoA alt_id: CHEBI:19779 alt_id: CHEBI:1279 alt_id: CHEBI:12836 alt_id: CHEBI:12700 def: "An aroyl-CoA that is the S-(2-succinylbenzoyl) derivative of coenzyme A." [] synonym: "S-[2-(3-carboxypropanoyl)benzoyl]-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxypropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3'-carboxypropionyl)benzoyl-CoA" RELATED [ChEBI:] synonym: "2-(3'-carboxypropionyl)benzoyl-coenzyme A" RELATED [ChEBI:] synonym: "Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)" RELATED [ChemIDplus:] synonym: "o-Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Succinylbenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "ortho-Succinylbenzoyl-coa" RELATED [ChemIDplus:] synonym: "Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Succinylbenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOVYFCDODUXLY-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8626063 "PubMed citation" xref: CiteXplore:8955296 "PubMed citation" xref: CiteXplore:18973344 "PubMed citation" xref: CiteXplore:18208520 "PubMed citation" xref: CiteXplore:500558 "PubMed citation" xref: ChemIDplus:72471-59-1 "CAS Registry Number" xref: CiteXplore:12615349 "PubMed citation" xref: KEGG COMPOUND:C03160 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:44788 relationship: is_conjugate_acid_of CHEBI:57364 is_a: CHEBI:61940 [Term] id: CHEBI:15484 name: 3-hydroxybenzoyl-CoA alt_id: CHEBI:20065 alt_id: CHEBI:11829 alt_id: CHEBI:1539 def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "m-hydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "m-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBCMZVWWNFUFR-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12846828 "PubMed citation" xref: CiteXplore:18156265 "PubMed citation" xref: CiteXplore:19710020 "PubMed citation" xref: CiteXplore:10816048 "PubMed citation" xref: CiteXplore:12076800 "PubMed citation" xref: CiteXplore:11222587 "PubMed citation" xref: CiteXplore:8335640 "PubMed citation" xref: KEGG COMPOUND:C05195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30764 relationship: is_conjugate_acid_of CHEBI:57342 is_a: CHEBI:61940 [Term] id: CHEBI:15500 name: 4-hydroxybenzoyl-CoA alt_id: CHEBI:40998 alt_id: CHEBI:20399 alt_id: CHEBI:12005 alt_id: CHEBI:12004 alt_id: CHEBI:1859 def: "An aroyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A." [] synonym: "4-Hydroxybenzoyl-coa" EXACT [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "Coenzyme A, S-(4-hydroxybenzoate)" RELATED [ChemIDplus:] synonym: "p-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-(4-hydroxybenzoyl)-CoA" RELATED [ChEBI:] synonym: "4-Hydroxybenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "4-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8399070 "Reaxys Registry Number" xref: CiteXplore:18539747 "PubMed citation" xref: CiteXplore:17449613 "PubMed citation" xref: ChemIDplus:27718-41-8 "CAS Registry Number" xref: CiteXplore:9047322 "PubMed citation" xref: CiteXplore:12232327 "PubMed citation" xref: UM-BBD:c0124 "UM-BBD compID" xref: KEGG COMPOUND:C02949 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30763 relationship: is_conjugate_acid_of CHEBI:57356 is_a: CHEBI:61940 [Term] id: CHEBI:49178 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydro-2,3-dihydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "C28H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZYRZXMIVBMRTC-JKRHTJORSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:15941 relationship: is_conjugate_acid_of CHEBI:58785 is_a: CHEBI:61940 [Term] id: CHEBI:28882 name: 2-benzoylsuccinyl-CoA alt_id: CHEBI:22734 alt_id: CHEBI:3042 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid." [] synonym: "2-benzoylsuccinyl-coenzyme A" RELATED [ChEBI:] synonym: "2-benzoylsuccinoyl-coenzyme A" RELATED [ChEBI:] synonym: "2-benzoylsuccinoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Benzoylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNPJINSCKFITG-IHEBCORQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10589736 "PubMed citation" xref: CiteXplore:11418570 "PubMed citation" xref: KEGG COMPOUND:C09820 "KEGG COMPOUND" is_a: CHEBI:17984 [Term] id: CHEBI:49304 name: 5-oxo-furan-2-acetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyadipoyl-CoA lactone" RELATED [ChEBI:] synonym: "5-oxo-furan-2-ethanoyl-CoA" RELATED [ChEBI:] synonym: "5-oxo-furan-2-acetyl-coenzyme A" RELATED [ChEBI:] synonym: "5-oxo-furan-2-ethanoyl-coenzyme A" RELATED [ChEBI:] synonym: "beta-hydroxyadipyl-CoA lactone" RELATED [ChEBI:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTLIHRNVJLBCQK-FOLKQPSDSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 is_a: CHEBI:17984 is_a: CHEBI:37581 [Term] id: CHEBI:27388 name: benzoylacetyl-CoA alt_id: CHEBI:22732 alt_id: CHEBI:3037 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-3-phenylpropionyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxo-3-phenylpropionyl-CoA" RELATED [ChEBI:] synonym: "Benzoylacetyl-Coenzyme A" RELATED [UM-BBD:] synonym: "Benzoyl acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Benzoyl acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHDPIYICCBKNNJ-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8136368 "PubMed citation" xref: CiteXplore:12420173 "PubMed citation" xref: ChEBI:c0268 "UM-BBD compID" xref: KEGG COMPOUND:C07118 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:28759 [Term] id: CHEBI:62048 name: haloacyl-CoA def: "Any acyl-CoA in which the S-acyl component bears one or more halo substituents." [] synonym: "halo-acyl-coenzyme As" RELATED [ChEBI:] synonym: "halo-acyl-CoA" RELATED [ChEBI:] synonym: "haloacyl-coenzyme As" RELATED [ChEBI:] synonym: "haloacyl-coenzyme A" RELATED [ChEBI:] synonym: "halo-acyl-coenzyme A" RELATED [ChEBI:] synonym: "haloacyl-CoAs" RELATED [ChEBI:] synonym: "halo-acyl-CoAs" RELATED [ChEBI:] xref: CiteXplore:8470910 "PubMed citation" is_a: CHEBI:17984 [Term] id: CHEBI:61646 name: fluoroacetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid." [] synonym: "fluoroacetyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(fluoroacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-fluoroacetyl-coenzyme A" RELATED [ChEBI:] synonym: "C23H37FN7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12716 "MetaCyc" xref: CiteXplore:5646050 "PubMed citation" xref: Reaxys:78214 "Reaxys Registry Number" xref: ChemIDplus:485-13-2 "CAS Registry Number" xref: CiteXplore:17288493 "PubMed citation" xref: CiteXplore:5721459 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:61623 is_a: CHEBI:62048 relationship: has_functional_parent CHEBI:30775 [Term] id: CHEBI:62618 name: hydroxyacyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxycarboxylic acid." [] synonym: "hydroxyacyl-coenzyme A" RELATED [ChEBI:] synonym: "hydroxyacyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:17984 [Term] id: CHEBI:49303 name: 2-hydroxyadipoyl-CoA def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid." [] synonym: "beta-hydroxyadipoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-2-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNDBGBQXVQBCM-XMWLYHNJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21434666 "PubMed citation" relationship: has_functional_parent CHEBI:34528 is_a: CHEBI:62618 [Term] id: CHEBI:27855 name: L-erythro-3-methylmalyl-CoA alt_id: CHEBI:6330 alt_id: CHEBI:21284 def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid." [] synonym: "L-erythro-3-methylmalyl-coenzyme A" RELATED [ChEBI:] synonym: "C26H42N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTENCPQKSBPYCM-IGVLTWCCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62618 [Term] id: CHEBI:28202 name: [hydroxy(phenyl)methyl]succinyl-CoA alt_id: CHEBI:285 alt_id: CHEBI:18835 def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid." [] synonym: "2-(alpha-hydroxybenzyl)succinyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-hydroxybenzyl)succinyl-CoA" RELATED [ChEBI:] synonym: "[hydroxy(phenyl)methyl]succinyl-coenzyme A" RELATED [ChEBI:] synonym: "(Hydroxymethylphenyl)succinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSQFPLMOLPRDU-ONDZYRKQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09819 "KEGG COMPOUND" xref: ChEBI:c0343 "UM-BBD compID" is_a: CHEBI:62618 [Term] id: CHEBI:15529 name: lactoyl-CoA alt_id: CHEBI:14499 alt_id: CHEBI:6356 alt_id: CHEBI:25008 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid." [] synonym: "2-hydroxypropanoyl CoA" RELATED [ChEBI:] synonym: "alpha-hydroxypropionyl coenzyme A" RELATED [ChEBI:] synonym: "S-(2-hydroxypropanoyl)coenzyme A" RELATED [ChEBI:] synonym: "2-hydroxypropanoyl coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxypropanoyl CoA" RELATED [ChEBI:] synonym: "alpha-hydroxypropanoyl coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxypropionyl CoA" RELATED [ChEBI:] synonym: "2-hydroxypropionyl CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Lactoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIWKEBOLLIEAIL-FBMOWMAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4055736 "PubMed citation" xref: KEGG COMPOUND:C00827 "KEGG COMPOUND" xref: ChEBI:c0151 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:57382 is_a: CHEBI:62618 relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:49173 name: 2-hydroxy-3-methylacyl-CoA def: "A hydroxy acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 2-hydroxy-3-methylcarboxylic acid." [] synonym: "alpha-hydroxy-beta-methylacyl-CoA" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-coenzyme As" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-CoA" EXACT [ChEBI:] synonym: "alpha-hydroxy-beta-methylacyl-coenzyme As" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxy-beta-methylacyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-hydroxy-beta-methylacyl-CoAs" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylacyl-CoAs" RELATED [ChEBI:] synonym: "C25H41N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: CiteXplore:9276483 "PubMed citation" xref: CiteXplore:10709654 "PubMed citation" xref: CiteXplore:11330072 "PubMed citation" xref: CiteXplore:8856070 "PubMed citation" xref: CiteXplore:10379198 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:58783 is_a: CHEBI:62618 [Term] id: CHEBI:49174 name: 2-hydroxy-3-methylhexadecanoyl-CoA def: "The 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "C38H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOYKDOHWNYIPQD-MYAUCQMWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49173 relationship: has_functional_parent CHEBI:49175 relationship: is_conjugate_acid_of CHEBI:58784 [Term] id: CHEBI:49295 name: trans-2,3-didehydroadipoyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2,3-didehydroadipic acid." [] synonym: "(E)-3,4-dehydroadipoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXICKRXPZTFPB-KCQRSJHASA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 is_a: CHEBI:17984 [Term] id: CHEBI:37002 name: perillyl-coenzyme A alt_id: CHEBI:29662 alt_id: CHEBI:25937 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid." [] synonym: "perillyl-coenzyme A" EXACT [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Perillyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXKCUIYSFSJEKA-GIOVMEBGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11929 "KEGG COMPOUND" xref: ChEBI:c0677 "UM-BBD compID" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:36999 [Term] id: CHEBI:28964 name: phenoxyacetyl-CoA alt_id: CHEBI:8076 alt_id: CHEBI:25971 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenoxyacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "phenoxyacetyl-coenzyme A" RELATED [ChEBI:] synonym: "Phenoxyacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBPBPUFWNOBPMN-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6423522 "PubMed citation" xref: CiteXplore:3942600 "PubMed citation" xref: CiteXplore:8344300 "PubMed citation" xref: KEGG COMPOUND:C02577 "KEGG COMPOUND" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:8075 [Term] id: CHEBI:63251 name: 2-oxepin-2(3H)-ylideneacetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid." [] synonym: "oxepin-CoA" RELATED [MetaCyc:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[oxepin-2(3H)-ylideneacetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQZCWPBSHHYCMM-BETJHJQZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20660314 "PubMed citation" xref: CiteXplore:21296885 "PubMed citation" xref: MetaCyc:CPD0-2363 "MetaCyc" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:63252 [Term] id: CHEBI:63253 name: 3-oxo-5,6-dehydrosuberyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" RELATED [ChEBI:] synonym: "C29H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFFFDKYRRUVOFP-NOQDIWQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20660314 "PubMed citation" xref: CiteXplore:21296885 "PubMed citation" xref: MetaCyc:CPD0-2364 "MetaCyc" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:63255 [Term] id: CHEBI:63256 name: 3,8-dioxooct-5-enoyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid." [] synonym: "3,8-dioxo-5,6-dehydrooctanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-5,6-dehydrosuberyl-CoA semialdehyde" RELATED [ChEBI:] synonym: "C29H44N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGQIZWAZKPGNV-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20660314 "PubMed citation" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:63257 [Term] id: CHEBI:63547 name: 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTMHVINYLDVBNO-FOGVYBFTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:63458 [Term] id: CHEBI:64819 name: [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid." [] synonym: "[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H48N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDBPCIECHFDHZ-GBKDGTAPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22267661 "PubMed citation" is_a: CHEBI:17984 relationship: is_conjugate_acid_of CHEBI:64785 [Term] id: CHEBI:64900 name: [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA alt_id: CHEBI:64903 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid." [] synonym: "2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A" RELATED [ChEBI:] synonym: "[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H48N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPFCCJPSQOMPY-WNZSEHGDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22267661 "PubMed citation" xref: CiteXplore:6848481 "PubMed citation" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:64817 relationship: is_conjugate_acid_of CHEBI:64784 [Term] id: CHEBI:37554 name: fatty acyl-CoA alt_id: CHEBI:4987 alt_id: CHEBI:24025 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any fatty acid." [] synonym: "fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "Fatty acyl CoA" RELATED [KEGG COMPOUND:] synonym: "C22H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:20442897 "PubMed citation" xref: CiteXplore:11524729 "PubMed citation" xref: CiteXplore:2079609 "PubMed citation" is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:35366 [Term] id: CHEBI:33184 name: long-chain fatty acyl-CoA alt_id: CHEBI:6523 alt_id: CHEBI:14530 alt_id: CHEBI:13649 alt_id: CHEBI:25073 def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any long-chain (C13 to C22) fatty acid." [] synonym: "long-chain fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "long-chain fatty acyl-CoAs" RELATED [ChEBI:] synonym: "LCFA-CoAs" RELATED [ChEBI:] synonym: "LCFA-coenzyme A" RELATED [ChEBI:] synonym: "LCFA-coenzyme As" RELATED [ChEBI:] synonym: "long-chain fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "LCFA-CoA" RELATED [ChEBI:] synonym: "Long-chain acyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C23H38N7O17P3S(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:19679826 "PubMed citation" xref: CiteXplore:19170545 "PubMed citation" xref: CiteXplore:16357361 "PubMed citation" xref: CiteXplore:17652214 "PubMed citation" xref: CiteXplore:10224157 "PubMed citation" xref: CiteXplore:14516204 "PubMed citation" xref: KEGG COMPOUND:C02843 "KEGG COMPOUND" is_a: CHEBI:37554 [Term] id: CHEBI:15527 name: icosanoyl-CoA alt_id: CHEBI:23900 alt_id: CHEBI:14432 alt_id: CHEBI:4763 def: "A very long-chain fatty acyl-CoA that is the S-icosanoyl derivative of coenzyme A." [] synonym: "eicosanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Eicosanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Icosanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYLSVNBJLYCSSW-IBYUJNRCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02041 "KEGG COMPOUND" is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:26900 name: tetradecenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of a tetradecenoic acid." [] synonym: "tetradecenoyl-coenzyme As" RELATED [ChEBI:] synonym: "tetradecenoyl-coenzyme A" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:33184 is_a: CHEBI:51006 [Term] id: CHEBI:53152 name: palmitoleoyl-CoA def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-hexadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitoleyl-CoA" RELATED [ChEBI:] synonym: "cis-9-hexadecenoyl-CoA" RELATED [ChEBI:] synonym: "palmitoleoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis-9-hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(Z)-9-hexadecenoyl-CoA" RELATED [ChEBI:] synonym: "palmitoleyl-coenzyme A" RELATED [ChEBI:] synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYOCCWNZAOZTL-MDMKAECGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8424788 "PubMed citation" xref: CiteXplore:14988234 "PubMed citation" xref: CiteXplore:16284748 "PubMed citation" xref: CiteXplore:20093477 "PubMed citation" xref: HMDB:HMDB06532 "HMDB" xref: CiteXplore:15535989 "PubMed citation" xref: CiteXplore:3722151 "PubMed citation" relationship: has_functional_parent CHEBI:28716 relationship: is_conjugate_acid_of CHEBI:61540 is_a: CHEBI:51006 is_a: CHEBI:33184 [Term] id: CHEBI:15541 name: stearoyl-CoA alt_id: CHEBI:15107 alt_id: CHEBI:9256 alt_id: CHEBI:26754 def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid." [] synonym: "S-stearoylcoenzyme A" RELATED [ChemIDplus:] synonym: "S-stearoyl-CoA" RELATED [ChEBI:] synonym: "octadecanoyl-CoA" RELATED [ChEBI:] synonym: "stearoyl-coenzyme A" RELATED [ChEBI:] synonym: "C18:0-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C18:0-coenzyme A" RELATED [ChEBI:] synonym: "Stearyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Stearoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Stearyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C39H70N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIARJEKBADXQJG-LFZQUHGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9434139 "PubMed citation" xref: CiteXplore:6472736 "PubMed citation" xref: HMDB:HMDB01114 "HMDB" xref: CiteXplore:7480063 "PubMed citation" xref: ChemIDplus:362-66-3 "CAS Registry Number" xref: Reaxys:8033851 "Reaxys Registry Number" xref: KEGG COMPOUND:362-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00412 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57394 is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:28842 [Term] id: CHEBI:51341 name: pristanoyl-CoA def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid." [] synonym: "2,6,10,14-tetramethylpentadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "pristanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,10,14-tetramethylpentadecanoyl-CoA" RELATED [ChEBI:] synonym: "C40H72N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJPSQPVCBNZHT-TUKYSRJDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17613526 "PubMed citation" xref: HMDB:HMDB02057 "HMDB" xref: CiteXplore:10709653 "PubMed citation" xref: CiteXplore:16768463 "PubMed citation" relationship: has_functional_parent CHEBI:51340 is_a: CHEBI:33184 is_a: CHEBI:18100 [Term] id: CHEBI:63914 name: 3-hydroxypristanoyl-CoA def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid." [] synonym: "3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxypristanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-hydroxy-2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H72N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQWHTSXXBMVROE-VDRJVRINSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61902 is_a: CHEBI:33184 is_a: CHEBI:18100 relationship: has_functional_parent CHEBI:51341 [Term] id: CHEBI:15371 name: 3-oxopristanoyl-CoA alt_id: CHEBI:10739 alt_id: CHEBI:1650 alt_id: CHEBI:20179 def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid." [] synonym: "3-ketopristanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketopristanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,10,14-3-oxotetramethylpentadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxopristanoyl-coenzyme A" RELATED [ChEBI:] synonym: "2,6,10,14-3-oxotetramethylpentadecanoyl-CoA" RELATED [ChEBI:] synonym: "3-Oxopristanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-oxopristanoyl-CoA" EXACT [ChEBI:] synonym: "C40H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFYRDGBRBDQQG-SVFBWJQPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07297 "KEGG COMPOUND" is_a: CHEBI:15489 relationship: is_conjugate_acid_of CHEBI:57291 is_a: CHEBI:33184 is_a: CHEBI:18100 relationship: has_functional_parent CHEBI:51341 relationship: has_functional_parent CHEBI:63891 [Term] id: CHEBI:64039 name: (2S)-pristanoyl-CoA def: "Pristanoyl-CoA in which C-2 of the pristanoyl group has S-configuration." [] synonym: "(2S)-pristanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2S)-2,6,10,14-tetramethylpentadecanoyl-CoA" RELATED [ChEBI:] synonym: "(2S)-2,6,10,14-tetramethylpentadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2S)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H72N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJPSQPVCBNZHT-DHBXAFLLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51341 [Term] id: CHEBI:24549 name: hexadecenoyl-CoA def: "A long-chain, unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hexadecenoic acid." [] synonym: "hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "16:1-CoA" RELATED [ChEBI:] synonym: "hexadecenoyl-CoAs" RELATED [ChEBI:] synonym: "hexadecenoyl-coenzyme As" RELATED [ChEBI:] synonym: "C16:1-CoA" RELATED [ChEBI:] synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:1278159 "PubMed citation" is_a: CHEBI:51006 is_a: CHEBI:33184 [Term] id: CHEBI:52381 name: hexadec-2-enoyl-CoA def: "A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid." [] synonym: "hexadec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "2-hexadecenoyl-CoA" RELATED [ChEBI:] synonym: "2-hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "C16:1 n-14 CoA" RELATED [ChEBI:] synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-BBECNAHFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9920399 "PubMed citation" xref: CiteXplore:3778460 "PubMed citation" xref: CiteXplore:2166037 "PubMed citation" xref: CiteXplore:18670371 "PubMed citation" xref: CiteXplore:10085244 "PubMed citation" is_a: CHEBI:24549 [Term] id: CHEBI:28935 name: (E)-hexadec-2-enoyl-CoA alt_id: CHEBI:10728 alt_id: CHEBI:27047 def: "A hexadec-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hexadec-2-enoic acid." [] synonym: "(2E)-hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-2-hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-hexadecenoyl-CoA" RELATED [ChEBI:] synonym: "(E)-2-hexadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Hexadec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6654894 "PubMed citation" xref: CiteXplore:21502722 "PubMed citation" xref: CiteXplore:3977322 "PubMed citation" xref: KEGG COMPOUND:C05272 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37252 is_a: CHEBI:52381 relationship: is_conjugate_acid_of CHEBI:61526 [Term] id: CHEBI:50570 name: trans-2-octadecenoyl-CoA def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid." [] synonym: "(E)-2-octadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(E)-2-octadecenoyl-CoA" RELATED [ChEBI:] synonym: "(2E)-Octadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-octadec-2-enoyl-CoA" RELATED [ChEBI:] synonym: "(E)-octadec-2-enoyl-CoA" RELATED [ChEBI:] synonym: "(E)-octadec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-octadec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "C39H68N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBCCUIHOHUKBMK-ZDDAFBBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:30485 "PubMed citation" xref: KEGG COMPOUND:C16218 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50572 is_a: CHEBI:51006 is_a: CHEBI:33184 [Term] id: CHEBI:52832 name: Delta(12)-fatty acyl-CoA alt_id: CHEBI:50975 alt_id: CHEBI:52779 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any Delta(12)-fatty acid." [] synonym: "12,13-didehydroacyl-CoA" RELATED [ChEBI:] synonym: "Delta(12)-acyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(12)-fatty acyl-CoA" EXACT [UniProt:] synonym: "12,13-didehydroacyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(12)-acyl-CoA" RELATED [ChEBI:] synonym: "Delta(12)-acyl-CoA" RELATED [ChEBI:] synonym: "C34H57N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] xref: CiteXplore:21300802 "PubMed citation" xref: CiteXplore:9546668 "PubMed citation" xref: CiteXplore:21080948 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:58904 is_a: CHEBI:51006 is_a: CHEBI:33184 [Term] id: CHEBI:63545 name: (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism." [] synonym: "6Z,9Z,12Z,15Z-Octadecatetraenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "18:4(n-3)" RELATED [SUBMITTER:] synonym: "all-cis-6,9,12,15-octadecatetraenoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,151-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Stearidonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C39H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDHCSALWDPRVCN-USWKVXSKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16163 "KEGG COMPOUND" is_a: CHEBI:33184 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:32389 [Term] id: CHEBI:63803 name: (E)-2,3-didehydropristanoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid." [] synonym: "trans-2,3-dehydropristanoyl-CoA" RELATED [ChEBI:] synonym: "trans-2,3-didehydropristanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-((2E)-2,6,10,14-tetramethylpentadec-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2,3-didehydropristanoyl-CoA" EXACT [ChEBI:] synonym: "C40H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOASZHRLIOYIA-TXRROMTDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:18100 is_a: CHEBI:33184 is_a: CHEBI:51006 [Term] id: CHEBI:63539 name: (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism." [] synonym: "all-cis-5,8,11,14,17-eicosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA" EXACT [ChEBI:] synonym: "5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA" RELATED [LIPID MAPS:] synonym: "all-cis-5,8,11,14,17-icosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "CoA(20:5(5Z,8Z,11Z,14Z,17Z))" RELATED [LIPID MAPS:] synonym: "20:5(n-3)" RELATED [SUBMITTER:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "C41H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWZLRYCDDXHXDL-LCMHIRPZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050063 "LIPID MAPS instance" is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:28364 is_a: CHEBI:33184 [Term] id: CHEBI:63821 name: (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "all-cis-7,10,13,16-3-oxodocosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "C43H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMAJWSSWCPBIJY-KPOVBLHLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51006 is_a: CHEBI:15489 is_a: CHEBI:33184 [Term] id: CHEBI:63544 name: (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism." [] synonym: "CoA(22:4(7Z,10Z,13Z,16Z))" RELATED [LIPID MAPS:] synonym: "7Z,10Z,13Z,16Z-docosatetraenoyl-CoA" RELATED [LIPID MAPS:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-7,10,13,16-docosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "docosatetraenoyl-CoA" RELATED [SUBMITTER:] synonym: "22:4(n-6)" RELATED [SUBMITTER:] synonym: "C43H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVXQCHCSSLFKLO-KPOVBLHLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050040 "LIPID MAPS instance" is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:53487 is_a: CHEBI:33184 [Term] id: CHEBI:63541 name: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism" [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-7,10,13,16,19-docosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "docosapentaenoyl-CoA" RELATED [SUBMITTER:] synonym: "22:5(n-3)" RELATED [SUBMITTER:] synonym: "C43H68N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDRVWKXEWNMEEO-HVGANWHPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16166 "KEGG COMPOUND" is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:53488 is_a: CHEBI:33184 [Term] id: CHEBI:63542 name: (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism." [] synonym: "all-cis-8,11,14,17-eicosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "all-cis-8,11,14,17-icosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "8Z,11Z,14Z,17Z-eicosatetraenoyl-CoA" RELATED [LIPID MAPS:] synonym: "20:4(n-3)" RELATED [SUBMITTER:] synonym: "(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA" EXACT [ChEBI:] synonym: "CoA(20:4(8Z,11Z,14Z,17Z))" RELATED [LIPID MAPS:] synonym: "C41H66N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLHICYKOPITJJT-QWOXCLFSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050047 "LIPID MAPS instance" is_a: CHEBI:51006 is_a: CHEBI:33184 [Term] id: CHEBI:61903 name: oxo-fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any oxo-fatty acid." [] synonym: "oxo-FA-coenzyme A" RELATED [ChEBI:] synonym: "oxo-FA-CoA" RELATED [ChEBI:] synonym: "oxo-fatty acyl-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:37554 [Term] id: CHEBI:15506 name: 7-methyl-3-oxooctanoyl-CoA alt_id: CHEBI:20792 alt_id: CHEBI:2272 alt_id: CHEBI:12258 def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid." [] synonym: "3-keto-7-methyloctanoyl-CoA" RELATED [ChEBI:] synonym: "3-keto-7-methyloctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-(7-methyl-3-oxooctanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methyl-3-oxooctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "7-Methyl-3-oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "7-methyl-3-oxooctanoyl-CoA" EXACT [UniProt:] synonym: "C30H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAMSVBPIVXQTFY-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03685 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:37107 is_a: CHEBI:61903 is_a: CHEBI:25271 [Term] id: CHEBI:28528 name: 3-oxodecanoyl-CoA alt_id: CHEBI:20166 alt_id: CHEBI:1633 def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid." [] synonym: "3-ketodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketodecanoyl-CoA" RELATED [ChEBI:] synonym: "3-oxodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxodecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H52N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVXMAPLHSIKY-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:344310 "PubMed citation" xref: MetaCyc:CPD0-2123 "MetaCyc" xref: HMDB:HMDB03939 "HMDB" xref: KEGG COMPOUND:C05265 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37157 relationship: has_functional_parent CHEBI:28493 is_a: CHEBI:61903 relationship: is_conjugate_acid_of CHEBI:62548 [Term] id: CHEBI:28264 name: 3-oxooctanoyl-CoA alt_id: CHEBI:20175 alt_id: CHEBI:1645 def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid." [] synonym: "3-ketooctanoyl-CoA" RELATED [ChEBI:] synonym: "3-oxooctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketooctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPIVBCGRGVNDDT-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:344310 "PubMed citation" xref: Reaxys:11066711 "Reaxys Registry Number" xref: HMDB:HMDB03941 "HMDB" xref: KEGG COMPOUND:C05267 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:44680 is_a: CHEBI:61903 relationship: is_conjugate_acid_of CHEBI:62619 [Term] id: CHEBI:27868 name: 3-oxolauroyl-CoA alt_id: CHEBI:1636 alt_id: CHEBI:20169 def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid." [] synonym: "3-ketolauroyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxolauroyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketododecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketolauroyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketododecanoyl-CoA" RELATED [ChEBI:] synonym: "3-oxododecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Oxododecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQANBZHVWIDNQZ-GMHMEAMDSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB03937 "HMDB" xref: KEGG COMPOUND:C05263 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18037 relationship: has_functional_parent CHEBI:15521 is_a: CHEBI:61903 relationship: is_conjugate_acid_of CHEBI:62615 [Term] id: CHEBI:27648 name: 3-oxohexanoyl-CoA alt_id: CHEBI:1641 alt_id: CHEBI:20172 def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid." [] synonym: "3-Ketohexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester" RELATED [ChEBI:] synonym: "3-oxohexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Coenzyme A, S-(3-oxohexanoate)" RELATED [ChemIDplus:] synonym: "3-Oxohexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Ketohexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:344310 "PubMed citation" xref: ChemIDplus:19774-86-8 "CAS Registry Number" xref: HMDB:HMDB03943 "HMDB" xref: CiteXplore:1550553 "PubMed citation" xref: KEGG COMPOUND:19774-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C05269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27540 relationship: has_functional_parent CHEBI:28422 is_a: CHEBI:61903 relationship: is_conjugate_acid_of CHEBI:62418 [Term] id: CHEBI:20052 name: 3-hydroxy-5-oxohexanoyl-CoA def: "An oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid." [] synonym: "3-hydroxy-5-oxohexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxy-5-oxohexanoyl-CoA" EXACT [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester" RELATED [ChEBI:] synonym: "C27H44N7O19P3S" RELATED FORMULA [UM-BBD:] synonym: "CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTOOEXBCTAXFSU-SNIDVWGTSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0029 "UM-BBD compID" relationship: has_functional_parent CHEBI:27540 relationship: has_functional_parent CHEBI:37032 is_a: CHEBI:61902 is_a: CHEBI:61903 [Term] id: CHEBI:15489 name: 3-oxo-fatty acyl-CoA alt_id: CHEBI:11868 alt_id: CHEBI:1629 alt_id: CHEBI:20161 alt_id: CHEBI:13606 def: "An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-oxo-fatty acid.." [] synonym: "3-oxo fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxo fatty acyl-CoAs" RELATED [ChEBI:] synonym: "3-Oxoacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H37N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7957058 "PubMed citation" xref: CiteXplore:8541311 "PubMed citation" xref: CiteXplore:11315193 "PubMed citation" xref: CiteXplore:11879205 "PubMed citation" xref: CiteXplore:11418601 "PubMed citation" xref: KEGG COMPOUND:C00264 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57347 is_a: CHEBI:61903 [Term] id: CHEBI:52043 name: 7-methyl-3-oxooct-6-enoyl-CoA def: "A 3-oxo-fatty acyl-CoA that has formula C30H48N7O18P3S." [] synonym: "7-Methyl-3-oxo-6-octenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H48N7O18P3S" RELATED FORMULA [SUBMITTER:] synonym: "CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPMIXVANMSEERY-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C16466 "KEGG COMPOUND" is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:37107 [Term] id: CHEBI:52327 name: 3-oxoicosanoyl-CoA def: "A 3-oxo-fatty acyl-CoA that has formula C41H72N7O18P3S." [] synonym: "3-ketoeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-oxoicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxoeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketoicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxoeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-keto-C20-CoA" RELATED [ChEBI:] synonym: "3-ketoicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketoeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C41H72N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBVHNZJDVUVLJ-IBYUJNRCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:52350 [Term] id: CHEBI:52328 name: 3-oxodocosanoyl-CoA def: "The 3-oxo-fatty acyl-CoA in which the acyl moiety is 3-oxodocosanoyl." [] synonym: "3-ketodocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-C22-CoA" RELATED [ChEBI:] synonym: "3-oxobehenoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketobehenoyl-CoA" RELATED [ChEBI:] synonym: "3-oxodocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxobehenoyl-CoA" RELATED [ChEBI:] synonym: "3-ketodocosanoyl-CoA" RELATED [ChEBI:] synonym: "C43H76N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCOGGUHKPTOQJ-GNSUAQHMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:52351 [Term] id: CHEBI:52329 name: 3-oxotetracosanoyl-CoA def: "A 3-oxo-fatty acyl-CoA that has formula C45H80N7O18P3S." [] synonym: "3-ketotetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxotetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-keto-C24-CoA" RELATED [ChEBI:] synonym: "3-ketotetracosanoyl-CoA" RELATED [ChEBI:] synonym: "C45H80N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJSJTIWFKNSCHC-JBKAVQFISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:52352 [Term] id: CHEBI:52977 name: 3-oxohexacosanoyl-CoA alt_id: CHEBI:52370 alt_id: CHEBI:52959 def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid." [] synonym: "3-oxohexacosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketohexacosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxocerotoyl-CoA" RELATED [ChEBI:] synonym: "3-ketohexacosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketocerotoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H84N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C47H84N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOMUIFOBQMYJPJ-CPIGOPAHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61910 relationship: has_functional_parent CHEBI:52966 is_a: CHEBI:15489 relationship: has_functional_parent CHEBI:52421 [Term] id: CHEBI:61902 name: hydroxy fatty acyl-CoA def: "A fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxy fatty acid." [] synonym: "hydroxy-FA-coenzyme A" RELATED [ChEBI:] synonym: "hydroxy-fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "hydroxy-fatty acyl-CoAs" RELATED [ChEBI:] synonym: "hydroxy FA-CoA" RELATED [ChEBI:] is_a: CHEBI:37554 [Term] id: CHEBI:28573 name: (R)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:324 alt_id: CHEBI:18668 def: "An (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(R)-3-hydroxycapryloyl-coenzyme A" RELATED [ChEBI:] synonym: "(R)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H50N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATVGTMKWKDUCMS-JWBYWSJJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10781572 "PubMed citation" xref: KEGG COMPOUND:C05278 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:37099 is_a: CHEBI:61902 is_a: CHEBI:15456 [Term] id: CHEBI:27668 name: (S)-3-hydroxylauroyl-CoA alt_id: CHEBI:396 alt_id: CHEBI:18751 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxydodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxylauroyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-Hydroxydodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H58N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFLXRCJWPKGKJ-LXIXEQKWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050012 "LIPID MAPS instance" xref: HMDB:HMDB03936 "HMDB" xref: KEGG COMPOUND:C05262 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15521 relationship: has_functional_parent CHEBI:36210 is_a: CHEBI:61902 is_a: CHEBI:15455 relationship: is_conjugate_acid_of CHEBI:62558 [Term] id: CHEBI:28632 name: (S)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:395 alt_id: CHEBI:18781 alt_id: CHEBI:420 alt_id: CHEBI:18750 def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxycapryloyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-Hydroxyoctanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATVGTMKWKDUCMS-OTOYJEMWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050015 "LIPID MAPS instance" xref: HMDB:HMDB03940 "HMDB" xref: KEGG COMPOUND:C05266 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37100 relationship: has_functional_parent CHEBI:15533 is_a: CHEBI:61902 is_a: CHEBI:15455 relationship: is_conjugate_acid_of CHEBI:62617 [Term] id: CHEBI:28522 name: 4-hydroxybutyryl-CoA alt_id: CHEBI:1861 alt_id: CHEBI:20403 def: "A short-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid." [] synonym: "4-hydroxybutanoyl-coenzyme A" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hydroxybutanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybutanoyl-CoA" RELATED [ChEBI:] synonym: "gamma-hydroxybutyryl-CoA" RELATED [ChEBI:] synonym: "gamma-hydroxybutyryl-coenzyme A" RELATED [ChEBI:] synonym: "4-hydroxybutanoyl-coenzyme A" RELATED [ChEBI:] synonym: "4-hydroxybutyryl-coenzyme A" RELATED [ChEBI:] synonym: "4-Hydroxybutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAMBWCGEVIAQBF-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1768145 "PubMed citation" xref: Reaxys:10514896 "Reaxys Registry Number" xref: CiteXplore:11041350 "PubMed citation" xref: CiteXplore:8344309 "PubMed citation" xref: KEGG COMPOUND:C11062 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58574 is_a: CHEBI:61902 is_a: CHEBI:61905 relationship: has_functional_parent CHEBI:30830 [Term] id: CHEBI:52976 name: (S)-3-hydroxyhexacosanoyl-CoA alt_id: CHEBI:52369 alt_id: CHEBI:52956 def: "A very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid." [] synonym: "beta-hydroxycerotyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxycerotyl-coenzyme A" RELATED [ChEBI:] synonym: "beta-hydroxycerotyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxycerotyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxyhexacosanoyl-Coenzyme A" RELATED [ChEBI:] synonym: "C47H86N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMJOTOUUWGTIA-FUMULLQGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61910 is_a: CHEBI:61902 relationship: has_functional_parent CHEBI:52423 [Term] id: CHEBI:20060 name: 3-hydroxy fatty acyl-CoA def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-hydroxy fatty acid." [] synonym: "3-hydroxy fatty acyl CoA" RELATED [ChEBI:] synonym: "3-hydroxy fatty acyl coenzyme As" RELATED [ChEBI:] synonym: "3-hydroxy fatty acyl coenzyme A" RELATED [ChEBI:] synonym: "beta-hydroxyacyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxyacyl-CoAs" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "beta-hydroxyacyl-coenzyme As" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acyl-CoAs" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "beta-hydroxyacyl-CoA" RELATED [ChEBI:] synonym: "beta-hydroxyacyl-CoAs" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxy fatty acyl CoAs" RELATED [ChEBI:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:] xref: CiteXplore:20583174 "PubMed citation" xref: CiteXplore:20923481 "PubMed citation" xref: CiteXplore:20670938 "PubMed citation" xref: CiteXplore:21502722 "PubMed citation" xref: CiteXplore:7552767 "PubMed citation" xref: CiteXplore:1778900 "PubMed citation" xref: CiteXplore:12106015 "PubMed citation" is_a: CHEBI:61902 [Term] id: CHEBI:15456 name: (R)-3-hydroxyacyl-CoA alt_id: CHEBI:195 alt_id: CHEBI:18559 alt_id: CHEBI:10982 synonym: "(R)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3R)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01086 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57319 is_a: CHEBI:20060 [Term] id: CHEBI:15455 name: (S)-3-hydroxyacyl-CoA alt_id: CHEBI:208 alt_id: CHEBI:10887 alt_id: CHEBI:18566 alt_id: CHEBI:11046 synonym: "(3S)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S)-3-hydroxyacyl-CoAs" RELATED [ChEBI:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00640 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57318 is_a: CHEBI:20060 [Term] id: CHEBI:52324 name: 3-hydroxyicosanoyl-CoA def: "A 3-hydroxy fatty acyl-CoA that has formula C41H74N7O18P3S." [] synonym: "3-hydroxyeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxy-C20-CoA" RELATED [ChEBI:] synonym: "3-hydroxyeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C41H74N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNSVYMFEJLUJST-MJMSVFGZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 relationship: has_functional_parent CHEBI:52347 [Term] id: CHEBI:52325 name: 3-hydroxydocosanoyl-CoA def: "A 3-hydroxy fatty acyl-CoA that has formula C43H78N7O18P3S." [] synonym: "3-hydroxy-C22-CoA" RELATED [ChEBI:] synonym: "3-hydroxydocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H78N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNJQSRVXTRJVAZ-NGZXMKLGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 relationship: has_functional_parent CHEBI:52348 [Term] id: CHEBI:52326 name: 3-hydroxytetracosanoyl-CoA def: "A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of a 3-hydroxytetracosanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-C24-CoA" RELATED [ChEBI:] synonym: "3-hydroxytetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C45H82N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIBKBVRVOFIKLN-SBPVGHMXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 relationship: has_functional_parent CHEBI:52349 relationship: is_conjugate_acid_of CHEBI:65051 is_a: CHEBI:61910 [Term] id: CHEBI:15457 name: citramalyl-CoA alt_id: CHEBI:13998 alt_id: CHEBI:23320 alt_id: CHEBI:3726 def: "An acyl-CoA having citramalyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-NOUMMWROSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00904 "KEGG COMPOUND" is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:57320 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:36882 name: (3S)-citramalyl-CoA alt_id: CHEBI:215 alt_id: CHEBI:18571 alt_id: CHEBI:10890 def: "The (3S)-diastereomer of citramalyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "L-Citramalyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-XBVYHAPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01011 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58668 is_a: CHEBI:15457 [Term] id: CHEBI:41482 name: (R)-carnitinyl-CoA betaine def: "A 3-hydroxy fatty acyl-CoA that has formula C28H49N8O18P3S." [] synonym: "R-carnitinyl-CoA inner salt" RELATED [ChEBI:] synonym: "L-CARNITINYL-COA INNER SALT" RELATED [PDBeChem:] synonym: "L-carnitinyl-CoA betaine" RELATED [ChEBI:] synonym: "C28H49N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBRISSLDTUHWKG-PVMHLSDZSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CCQ "PDBeChem" is_a: CHEBI:35284 is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:60932 [Term] id: CHEBI:62194 name: (S)-carnitinyl-CoA betaine def: "A 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl." [] synonym: "D-carnitinyl-CoA inner salt" RELATED [ChEBI:] synonym: "(S)-carnitinyl-CoA inner salt" RELATED [ChEBI:] synonym: "D-carnitinyl-CoA betaine" RELATED [ChEBI:] synonym: "C28H49N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBRISSLDTUHWKG-ZORKKWTOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 is_a: CHEBI:35284 relationship: is_conjugate_acid_of CHEBI:62047 [Term] id: CHEBI:28325 name: (S)-3-hydroxydecanoyl-CoA alt_id: CHEBI:18779 alt_id: CHEBI:418 def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid." [] synonym: "beta-hydroxydecanoyl-CoA" RELATED [ChEBI:] synonym: "3-OH C10:0-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxydecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxydecanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "coenzyme A S-3-hydroxydecanoate" RELATED [ChemIDplus:] synonym: "S-(3-hydroxydecanoyl)coenzyme A" RELATED [ChEBI:] synonym: "3-OH 10:0-CoA" RELATED [ChEBI:] synonym: "beta-hydroxydecanoyl coenzyme A" RELATED [ChEBI:] synonym: "(S)-Hydroxydecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxydecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H54N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIVSMYZAMUNFKZ-PNPVFPMQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15513944 "PubMed citation" xref: CiteXplore:2760034 "PubMed citation" xref: CiteXplore:19925642 "PubMed citation" xref: HMDB:HMDB03938 "HMDB" xref: ChemIDplus:79171-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C05264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30813 relationship: has_functional_parent CHEBI:37371 is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:62616 [Term] id: CHEBI:64972 name: 3-hydroxyhexacosanoyl-CoA def: "A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyhexacosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C47H86N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35?,36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMJOTOUUWGTIA-HSPCTEKSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 relationship: is_conjugate_acid_of CHEBI:64959 relationship: has_functional_parent CHEBI:52422 [Term] id: CHEBI:61905 name: short-chain fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any short-chain fatty acid." [] synonym: "short-chain fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "short-chain fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "short-chain fatty acyl-CoAs" RELATED [ChEBI:] synonym: "SCFA-CoA" RELATED [ChEBI:] synonym: "SCFA-coenzyme As" RELATED [ChEBI:] synonym: "SCFA-coenzyme A" RELATED [ChEBI:] synonym: "SCFA-CoAs" RELATED [ChEBI:] xref: CiteXplore:20376488 "PubMed citation" xref: CiteXplore:20429031 "PubMed citation" xref: CiteXplore:20371198 "PubMed citation" is_a: CHEBI:37554 [Term] id: CHEBI:22954 name: butanoyl-CoA is_a: CHEBI:15346 is_a: CHEBI:61905 [Term] id: CHEBI:22500 name: aminobutanoyl-CoA is_a: CHEBI:22954 [Term] id: CHEBI:24685 name: hydroxybutanoyl-CoA is_a: CHEBI:22954 [Term] id: CHEBI:25286 name: methylbutanoyl-CoA is_a: CHEBI:22954 [Term] id: CHEBI:61907 name: medium-chain fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any medium-chain fatty acid." [] synonym: "MCFA-coenzyme As" RELATED [ChEBI:] synonym: "MCFA-CoA" RELATED [ChEBI:] synonym: "medium-chain fatty acyl-CoAs" RELATED [ChEBI:] synonym: "medium-chain fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "medium-chain fatty acyl-CoA" EXACT [ChEBI:] synonym: "medium-chain fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "MCFA-coenzyme A" RELATED [ChEBI:] synonym: "MCFA-CoAs" RELATED [ChEBI:] xref: CiteXplore:8267794 "PubMed citation" xref: CiteXplore:19170545 "PubMed citation" xref: CiteXplore:8218225 "PubMed citation" xref: CiteXplore:11027146 "PubMed citation" xref: CiteXplore:1309181 "PubMed citation" is_a: CHEBI:37554 [Term] id: CHEBI:23608 name: 3,4,4-trimethylhepta-2,5-dienoyl-CoA def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid." [] synonym: "delta2,5-3,4,4-trimethylpimelyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-CoA" RELATED [ChEBI:] synonym: "C31H48N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)(C)C=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEQKKPDRDCEPQL-VEUYLGJJSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0412 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:61907 is_a: CHEBI:51006 is_a: CHEBI:18100 [Term] id: CHEBI:28706 name: trans-hex-2-enoyl-CoA alt_id: CHEBI:10726 alt_id: CHEBI:27076 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid." [] synonym: "2E-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-2,3-dehydrohexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-hex-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-2,3-dehydrohexanoyl-CoA" RELATED [ChEBI:] synonym: "2E-hexenoyl-CoA" RELATED [LIPID MAPS:] synonym: "(2E)-Hexenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Hex-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OINXHIBNZUUIMR-IXUYQXAASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050019 "LIPID MAPS instance" xref: HMDB:HMDB03944 "HMDB" xref: KEGG COMPOUND:C05271 "KEGG COMPOUND" is_a: CHEBI:61907 is_a: CHEBI:51006 relationship: is_conjugate_acid_of CHEBI:62077 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27537 name: trans-oct-2-enoyl-CoA alt_id: CHEBI:10732 alt_id: CHEBI:27078 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid." [] synonym: "2E-octenoyl-CoA" RELATED [LIPID MAPS:] synonym: "trans-2-octenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-oct-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-trans-octenoyl coenzyme A" RELATED [ChEBI:] synonym: "2E-octenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-octenoyl-coenzyme A" RELATED [ChEBI:] synonym: "oct-trans-2-enoyl-CoA" RELATED [ChEBI:] synonym: "oct-2-trans-enoyl-CoA" RELATED [ChEBI:] synonym: "trans-Oct-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(2E)-Octenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPSDNAXXKWVYIY-NTLMCJQISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050024 "LIPID MAPS instance" xref: MetaCyc:CPD0-2108 "MetaCyc" xref: HMDB:HMDB03949 "HMDB" xref: Reaxys:11165742 "Reaxys Registry Number" xref: CiteXplore:16046200 "PubMed citation" xref: KEGG COMPOUND:C05276 "KEGG COMPOUND" is_a: CHEBI:61907 is_a: CHEBI:51006 relationship: is_conjugate_acid_of CHEBI:62242 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28387 name: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA alt_id: CHEBI:27030 alt_id: CHEBI:10697 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid." [] synonym: "(2t,6c)-dodecadienoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2t,6c)-lauro-2,6-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2-trans,6-cis)-dodeca-2,6-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,cis-2,6-laurodienoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans,cis-lauro-2,6-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans,cis-Lauro-2,6-dienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNPQDIKRZDRREL-GQUYLXGASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05279 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37212 is_a: CHEBI:61907 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28002 name: cis,cis-dodeca-3,6-dienoyl-CoA alt_id: CHEBI:10450 alt_id: CHEBI:23257 def: "A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid." [] synonym: "cis,cis-dodeca-3,6-dienoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis-3,6-dodecadienoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis,cis-3,6-Dodecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEPSPLQXVPROMK-ASJCJLDXSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB03952 "HMDB" xref: KEGG COMPOUND:C05280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37210 is_a: CHEBI:61907 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28562 name: farnesoyl-CoA alt_id: CHEBI:24015 alt_id: CHEBI:4979 def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3,7,10-trimethyldodeca-2,6,10-trienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesoyl-coenzyme A" RELATED [ChEBI:] synonym: "3,7,11-trimethyldodeca-2,6,10-trienoyl-coenzyme A" RELATED [ChEBI:] synonym: "3,7,11-trimethyldodeca-2,6,10-trienoyl-CoA" RELATED [ChEBI:] synonym: "Farnesoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C36H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJFLTPJLELNRAZ-VTINEICCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02030 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36969 is_a: CHEBI:51006 is_a: CHEBI:18100 is_a: CHEBI:61907 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15521 name: lauroyl-CoA alt_id: CHEBI:41874 alt_id: CHEBI:14501 alt_id: CHEBI:6392 alt_id: CHEBI:14188 alt_id: CHEBI:25014 def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme A, S-dodecanoate" RELATED [ChemIDplus:] synonym: "Lauroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "dodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C12:0-CoA" RELATED [ChEBI:] synonym: "Lauroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Lauroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Dodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:627552 "PubMed citation" xref: Reaxys:8033507 "Reaxys Registry Number" xref: CiteXplore:15849423 "PubMed citation" xref: HMDB:HMDB03571 "HMDB" xref: CiteXplore:16665518 "PubMed citation" xref: CiteXplore:7551821 "PubMed citation" xref: CiteXplore:3778940 "PubMed citation" xref: CiteXplore:15713483 "PubMed citation" xref: ChemIDplus:6244-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C01832 "KEGG COMPOUND" xref: KEGG COMPOUND:6244-92-4 "CAS Registry Number" xref: ChEBI:c0567 "UM-BBD compID" relationship: has_functional_parent CHEBI:30805 relationship: is_conjugate_acid_of CHEBI:57375 is_a: CHEBI:61907 [Term] id: CHEBI:27540 name: hexanoyl-CoA alt_id: CHEBI:43306 alt_id: CHEBI:24575 alt_id: CHEBI:5703 def: "A medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group." [] synonym: "caproyl-coenzyme A" RELATED [ChEBI:] synonym: "S-hexanoyl-CoA" RELATED [ChEBI:] synonym: "n-hexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "Coenzyme A, S-hexanoate" RELATED [ChemIDplus:] synonym: "Hexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "caproyl-CoA" RELATED [ChEBI:] synonym: "S-Hexanoyl-coenzym-A" RELATED [ChEBI:] synonym: "S-hexanoyl-coenzyme-A" RELATED [ChEBI:] synonym: "n-hexanoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanoyl-CoA" EXACT [ChEBI:] synonym: "Hexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEXFMSFODMQEPE-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7370014 "PubMed citation" xref: Beilstein:78347 "Beilstein Registry Number" xref: Reaxys:78347 "Reaxys Registry Number" xref: CiteXplore:19581347 "PubMed citation" xref: HMDB:HMDB02845 "HMDB" xref: CiteXplore:7988059 "PubMed citation" xref: ChemIDplus:5060-32-2 "CAS Registry Number" xref: CiteXplore:19501572 "PubMed citation" xref: CiteXplore:19391105 "PubMed citation" xref: CiteXplore:18215412 "PubMed citation" xref: PDBeChem:HXC "PDBeChem" xref: KEGG COMPOUND:C05270 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:61907 relationship: is_conjugate_acid_of CHEBI:62620 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:34528 name: adipoyl-CoA def: "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of adipic acid." [] synonym: "5-Carboxypentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "5-carboxypentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Adipyl-CoA" RELATED [KEGG COMPOUND:] synonym: "adipoyl-coenzyme A" RELATED [ChEBI:] synonym: "C27H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPNAEHGLBRRCGL-BIEWRJSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14143 "KEGG COMPOUND" xref: HMDB:HMDB04047 "HMDB" relationship: has_functional_parent CHEBI:30832 relationship: has_functional_parent CHEBI:27540 is_a: CHEBI:37555 [Term] id: CHEBI:49179 name: cis-3,4-didehydroadipoyl-CoA def: "A cis-3-enoyl-CoA that has formula C27H42N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3,4-dehydroadipyl-CoA" RELATED [ChEBI:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSXESTVCZRDBA-LNGKRSAJSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 relationship: is_conjugate_acid_of CHEBI:58786 is_a: CHEBI:27773 [Term] id: CHEBI:49180 name: cis-3,4-didehydroadipoyl-CoA semialdehyde def: "A cis-3-enoyl-CoA that has formula C27H42N7O18P3S." [] synonym: "3,4-dehydroadipyl-CoA semialdehyde" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYJHFRYROLBDM-YINSCCIPSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 relationship: is_conjugate_acid_of CHEBI:58787 is_a: CHEBI:27773 [Term] id: CHEBI:27770 name: nonanoyl-CoA alt_id: CHEBI:7617 alt_id: CHEBI:25581 def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid." [] synonym: "Coenzyme A, S-nonanoate" RELATED [ChEBI:] synonym: "Nonanoyl-coa" EXACT [ChemIDplus:] synonym: "Nonanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoA S-nonaoate" RELATED [ChEBI:] synonym: "Nonanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLDUTYVSAGSKIV-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB13028 "HMDB" xref: ChemIDplus:17331-98-5 "CAS Registry Number" xref: Reaxys:8033294 "Reaxys Registry Number" xref: CiteXplore:7462191 "PubMed citation" xref: CiteXplore:2901416 "PubMed citation" xref: KEGG COMPOUND:C01942 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:61907 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15533 name: octanoyl-CoA alt_id: CHEBI:7724 alt_id: CHEBI:14681 alt_id: CHEBI:41542 alt_id: CHEBI:25651 def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid." [] synonym: "octylyl-coenzyme A" RELATED [ChEBI:] synonym: "octanoylcoenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8:0-CoA" RELATED [ChEBI:] synonym: "Octanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Octanoyl-coa" EXACT [ChemIDplus:] synonym: "capryloyl-CoA" RELATED [ChEBI:] synonym: "capryloyl-coenzyme A" RELATED [ChEBI:] synonym: "C8:0-CoA" RELATED [ChEBI:] synonym: "octylyl-CoA" RELATED [ChEBI:] synonym: "Coenzyme A, S-octanoate" RELATED [ChemIDplus:] synonym: "Octanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMZYOXOBSXMII-CECATXLMSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB01070 "HMDB" xref: CiteXplore:7092822 "PubMed citation" xref: CiteXplore:8038175 "PubMed citation" xref: CiteXplore:8470910 "PubMed citation" xref: CiteXplore:4722901 "PubMed citation" xref: CiteXplore:11411544 "PubMed citation" xref: ChemIDplus:1264-52-4 "CAS Registry Number" xref: CiteXplore:2895026 "PubMed citation" xref: Beilstein:6562085 "Beilstein Registry Number" xref: UM-BBD:c0048 "UM-BBD compID" xref: Reaxys:8033230 "Reaxys Registry Number" xref: CiteXplore:729581 "PubMed citation" xref: KEGG COMPOUND:C01944 "KEGG COMPOUND" xref: ChEBI:c0048 "UM-BBD compID" relationship: has_functional_parent CHEBI:28837 relationship: is_conjugate_acid_of CHEBI:57386 is_a: CHEBI:61907 [Term] id: CHEBI:28493 name: decanoyl-CoA alt_id: CHEBI:23575 alt_id: CHEBI:4348 def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid." [] synonym: "capryl-coenzyme A" RELATED [ChEBI:] synonym: "10:0-CoA" RELATED [ChEBI:] synonym: "Coenzyme A, S-decanoate" RELATED [ChemIDplus:] synonym: "C10:0-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Decanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "capryl-CoA" RELATED [ChEBI:] synonym: "Decanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKJPHSEFDPYDB-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1264-57-9 "CAS Registry Number" xref: HMDB:HMDB06404 "HMDB" xref: LIPID MAPS:LMFA07050022 "LIPID MAPS instance" xref: CiteXplore:21175 "PubMed citation" xref: Reaxys:8033370 "Reaxys Registry Number" xref: CiteXplore:1422210 "PubMed citation" xref: CiteXplore:3729425 "PubMed citation" xref: CiteXplore:2178686 "PubMed citation" xref: CiteXplore:4147365 "PubMed citation" xref: KEGG COMPOUND:C05274 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30813 relationship: is_conjugate_acid_of CHEBI:61430 is_a: CHEBI:61907 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:29140 name: cis-dec-4-enoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid." [] synonym: "10:1(n-6)-CoA" RELATED [ChEBI:] synonym: "Z-dec-4-enoyl-CoA" RELATED [ChEBI:] synonym: "4Z-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis-4-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis-4-decenoyl-CoA" RELATED [ChEBI:] synonym: "cis-dec-4-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "C10:1(n-6)-CoA" RELATED [ChEBI:] synonym: "4Z-decenoyl-CoA" RELATED [ChEBI:] synonym: "Z-dec-4-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[4-({3-[(2-{[(4Z)-dec-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTOYQSMKQWCWOX-SGUJYKCESA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB02145 "HMDB" xref: CiteXplore:2604702 "PubMed citation" xref: CiteXplore:8439301 "PubMed citation" xref: ChemIDplus:69281-30-7 "CAS Registry Number" is_a: CHEBI:51006 is_a: CHEBI:61907 relationship: has_functional_parent CHEBI:32380 [Term] id: CHEBI:63856 name: 4,8-dimethylnonanoyl-CoA def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid." [] synonym: "4,8-dimethylnonanoyl-Coenzyme A" RELATED [ChEBI:] synonym: "C32H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGNKJFPEXQCWDB-ANHZDMDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25271 is_a: CHEBI:61907 relationship: has_functional_parent CHEBI:63864 [Term] id: CHEBI:61910 name: very long-chain fatty acyl-CoA def: "A fatty acyl-CoA in which the fatty acyl group has a chain length greater than C22." [] synonym: "very long-chain acyl-coenzyme A" RELATED [ChEBI:] synonym: "VLCFA-coenzyme A" RELATED [ChEBI:] synonym: "very long-chain fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "VLCFA-CoAs" RELATED [ChEBI:] synonym: "VLCFA-CoA" RELATED [ChEBI:] synonym: "very long-chain acyl-CoA" RELATED [ChEBI:] synonym: "VLCFA-coenzyme As" RELATED [ChEBI:] synonym: "very long-chain fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "VLCA-coenzyme A" RELATED [ChEBI:] xref: CiteXplore:20530735 "PubMed citation" xref: CiteXplore:20360933 "PubMed citation" xref: CiteXplore:20798351 "PubMed citation" xref: CiteXplore:16768463 "PubMed citation" is_a: CHEBI:37554 [Term] id: CHEBI:52966 name: hexacosanoyl-CoA def: "A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.." [] synonym: "hexacosanoyl-CoA (N-C26:0CoA)" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26:0-CoA" RELATED [ChEBI:] synonym: "C26:0-coenzyme A" RELATED [ChEBI:] synonym: "hexacosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "cerotoyl-CoA" RELATED [ChEBI:] synonym: "cerotoyl-coenzyme A" RELATED [ChEBI:] synonym: "C47H86N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHLYYFPJDVYWQH-CPIGOPAHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD1G-277 "MetaCyc" xref: Reaxys:20717346 "Reaxys Registry Number" xref: CiteXplore:8347139 "PubMed citation" xref: CiteXplore:16946266 "PubMed citation" xref: CiteXplore:1828148 "PubMed citation" xref: CiteXplore:18287618 "PubMed citation" xref: HMDB:HMDB06459 "HMDB" relationship: has_functional_parent CHEBI:31009 is_a: CHEBI:61910 relationship: is_conjugate_acid_of CHEBI:64868 [Term] id: CHEBI:52975 name: trans-2-hexacosenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid." [] synonym: "trans-hexacos-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-hexacos-2-enoyl-CoA" RELATED [ChEBI:] synonym: "(2E)-hexacos-2-enoyl-coenzyme A" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-hexacos-2-enoyl-CoA" RELATED [ChEBI:] synonym: "(E)-hexacos-2-enoyl-CoA" RELATED [ChEBI:] synonym: "(E)-2-hexacosenoyl-CoA" RELATED [ChEBI:] synonym: "trans-2-hexacosenoyl-coenzyme A" RELATED [ChEBI:] synonym: "C47H84N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUUXBBWTGIIGE-KESUDTCVSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:52984 is_a: CHEBI:51006 is_a: CHEBI:61910 [Term] id: CHEBI:63540 name: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism." [] synonym: "all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracosahexaenoyl-CoA" RELATED [SUBMITTER:] synonym: "6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "24:6(n-3)" RELATED [SUBMITTER:] synonym: "C45H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRIFZIRXAAITHR-KWFBMMABSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16168 "KEGG COMPOUND" is_a: CHEBI:51006 is_a: CHEBI:61910 [Term] id: CHEBI:63543 name: (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism." [] synonym: "all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "CoA(24:5(9Z,12Z,15Z,18Z,21Z))" RELATED [LIPID MAPS:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA" RELATED [LIPID MAPS:] synonym: "24:5(n-3)" RELATED [SUBMITTER:] synonym: "tetracosapentaenoyl-CoA" RELATED [SUBMITTER:] synonym: "C45H72N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNAMTMVBOVNNSH-AFQBPCMKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA07050049 "LIPID MAPS instance" is_a: CHEBI:51006 is_a: CHEBI:61910 [Term] id: CHEBI:63546 name: (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism." [] synonym: "24:5(n-6)" RELATED [SUBMITTER:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-6,9,12,15,18-tetracosapentaenoyl-CoA" RELATED [ChEBI:] synonym: "tetracosapentaenoyl-CoA" RELATED [SUBMITTER:] synonym: "C45H72N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZYNVQDKYRHKFG-QOJZHLSOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16172 "KEGG COMPOUND" is_a: CHEBI:51006 is_a: CHEBI:61910 [Term] id: CHEBI:63548 name: (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism." [] synonym: "tetracosatetraenoyl-CoA" RELATED [SUBMITTER:] synonym: "24:4(n-6)" RELATED [SUBMITTER:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "9Z,12Z,15Z,18Z-Tetracosatetraenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "all-cis-9,12,15,18-tetracosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "C45H74N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKOXEYTYHDPTEW-GJYKHRJNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16171 "KEGG COMPOUND" is_a: CHEBI:51006 is_a: CHEBI:61910 [Term] id: CHEBI:61912 name: branched-chain fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any branched-chain fatty acid." [] synonym: "branched-chain fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "branched-chain fatty acyl-CoAs" RELATED [ChEBI:] synonym: "branched-chain fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "branched-chain FA-CoA" RELATED [ChEBI:] synonym: "branched-chain FA-coenzyme A" RELATED [ChEBI:] xref: CiteXplore:9553048 "PubMed citation" xref: CiteXplore:1761563 "PubMed citation" xref: CiteXplore:16768463 "PubMed citation" is_a: CHEBI:37554 [Term] id: CHEBI:18100 name: multi-methyl-branched fatty acyl-CoA alt_id: CHEBI:14625 alt_id: CHEBI:7019 alt_id: CHEBI:25428 def: "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any multi-methyl-branched fatty acid." [] synonym: "multi-methyl-branched fatty acyl-CoAs" RELATED [ChEBI:] synonym: "multi-methyl-branched fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "multi-methyl-branched fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "multi-methyl-branched acyl-CoA" RELATED [UniProt:] synonym: "Multi-methyl-branched acyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C23H37N7O17P3SR(C2H4)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:3880746 "PubMed citation" xref: KEGG COMPOUND:C04013 "KEGG COMPOUND" is_a: CHEBI:61912 [Term] id: CHEBI:25271 name: methyl-branched fatty acyl-CoA def: "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any methyl-branched fatty acid." [] synonym: "methyl-FA-CoA" RELATED [ChEBI:] synonym: "methyl-FA-coenzyme A" RELATED [ChEBI:] synonym: "methyl-substituted fatty acyl-CoA" RELATED [ChEBI:] synonym: "methyl-fatty acyl-CoA" RELATED [ChEBI:] synonym: "methyl-branched fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "methyl-substituted fatty acyl-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:61912 [Term] id: CHEBI:15450 name: (2R)-2-methylacyl-CoA alt_id: CHEBI:18542 alt_id: CHEBI:10858 alt_id: CHEBI:182 synonym: "(2R)-2-methylacyl-CoAs" RELATED [ChEBI:] synonym: "(2R)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05329 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57313 is_a: CHEBI:25271 [Term] id: CHEBI:15451 name: (2S)-2-methylacyl-CoA alt_id: CHEBI:18544 alt_id: CHEBI:185 alt_id: CHEBI:10864 synonym: "(2S)-2-methylacyl-CoAs" RELATED [ChEBI:] synonym: "(2S)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05232 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57314 is_a: CHEBI:25271 [Term] id: CHEBI:51006 name: unsaturated fatty acyl-CoA alt_id: CHEBI:23589 alt_id: CHEBI:61913 alt_id: CHEBI:23917 def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any unsaturated fatty acid." [] synonym: "dehydroacyl-CoAs" RELATED [ChEBI:] synonym: "dehydroacyl-CoA" RELATED [ChEBI:] synonym: "unsaturated acyl-CoA" RELATED [ChEBI:] synonym: "unsaturated FA-CoA" RELATED [ChEBI:] synonym: "unsaturated fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "unsaturated fatty acyl-CoAs" RELATED [ChEBI:] xref: CiteXplore:13152086 "PubMed citation" is_a: CHEBI:37554 [Term] id: CHEBI:52831 name: Delta(11)-fatty acyl-CoA alt_id: CHEBI:50974 alt_id: CHEBI:52777 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any Delta(11)-fatty acid." [] synonym: "11,12-didehydroacyl-CoA" RELATED [ChEBI:] synonym: "11,12-didehydroacyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(11)-acyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(11)-acyl-CoA" RELATED [ChEBI:] synonym: "Delta(11)-acyl-CoA" RELATED [ChEBI:] synonym: "C33H55N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] xref: CiteXplore:6726081 "PubMed citation" xref: CiteXplore:20403437 "PubMed citation" xref: CiteXplore:10767556 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:58903 is_a: CHEBI:51006 [Term] id: CHEBI:15534 name: oleoyl-CoA alt_id: CHEBI:14685 alt_id: CHEBI:25668 alt_id: CHEBI:7743 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid." [] synonym: "(9Z)-octadec-9-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "Oleoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-oleoyl-CoA" RELATED [ChEBI:] synonym: "cis-Delta(9)-octadecenoyl-CoA" RELATED [ChEBI:] synonym: "S-[(9Z)-octadec-9-enoyl]-CoA" RELATED [ChEBI:] synonym: "cis-9-octadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "S-[(9Z)-octadec-9-enoyl]-coenzyme A" RELATED [ChEBI:] synonym: "S-Oleoylcoenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-9-octadecenoyl-CoA" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-enoyl-CoA" RELATED [ChEBI:] synonym: "cis-Delta(9)-octadecenoyl-coenzyme A" RELATED [ChEBI:] synonym: "Oleoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C39H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDUHQPOXLUAVEE-BPMMELMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15604682 "PubMed citation" xref: HMDB:HMDB01322 "HMDB" xref: CiteXplore:9751207 "PubMed citation" xref: CiteXplore:11500518 "PubMed citation" xref: Reaxys:604341 "Reaxys Registry Number" xref: ChemIDplus:1716-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00510 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57387 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:51985 name: alpha-linolenoyl-CoA def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Linolenoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(9Z,12Z,15Z)-Octadecatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-octadeca-9,12,15-trienoyl-CoA" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-9,12,15-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "(Z,Z,Z)-octadeca-9,12,15-trienoyl-coenzyme A" RELATED [ChEBI:] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "all-cis-9,12,15-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "all-cis-9,12,15-octadecatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-9,12,15-octadecatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "alpha-linolenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMKFKBGZHNJNEX-PQBHNYBOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16162 "KEGG COMPOUND" xref: CiteXplore:2597132 "PubMed citation" xref: HMDB:HMDB06290 "HMDB" xref: CiteXplore:21128943 "PubMed citation" xref: CiteXplore:12711134 "PubMed citation" relationship: has_functional_parent CHEBI:27432 is_a: CHEBI:51006 [Term] id: CHEBI:15508 name: gamma-linolenoyl-CoA alt_id: CHEBI:24198 alt_id: CHEBI:10574 alt_id: CHEBI:12405 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid." [] synonym: "(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "GLA-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A" RELATED [ChEBI:] synonym: "gamma-linolenoyl-coenzyme A" RELATED [ChEBI:] synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-CoA" RELATED [ChEBI:] synonym: "gamolenoyl-CoA" RELATED [ChEBI:] synonym: "gamma-Linolenoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C39H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2297524 "PubMed citation" xref: CiteXplore:1310052 "PubMed citation" xref: CiteXplore:3722151 "PubMed citation" xref: HMDB:HMDB06368 "HMDB" xref: KEGG COMPOUND:C03035 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28661 relationship: is_conjugate_acid_of CHEBI:57363 is_a: CHEBI:51006 [Term] id: CHEBI:15514 name: arachidonoyl-CoA alt_id: CHEBI:13854 alt_id: CHEBI:13853 alt_id: CHEBI:2800 alt_id: CHEBI:22613 alt_id: CHEBI:22611 def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid." [] synonym: "C20:4-CoA" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:] synonym: "all-cis-5,8,11,14-eicosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA" RELATED [ChEBI:] synonym: "arachidonyl-coenzyme A" RELATED [ChEBI:] synonym: "all-cis-5,8,11,14-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "arachidonoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:] synonym: "Arachidonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Arachidonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDEPVTUUCBFJIW-YQVDHACTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1323964 "PubMed citation" xref: CiteXplore:6303134 "PubMed citation" xref: CiteXplore:2528345 "PubMed citation" xref: CiteXplore:6466693 "PubMed citation" xref: CiteXplore:8605368 "PubMed citation" xref: ChemIDplus:17046-56-9 "CAS Registry Number" xref: CiteXplore:16344985 "PubMed citation" xref: CiteXplore:3989882 "PubMed citation" xref: CiteXplore:2505330 "PubMed citation" xref: HMDB:HMDB06523 "HMDB" xref: CiteXplore:4030780 "PubMed citation" xref: CiteXplore:16181777 "PubMed citation" xref: CiteXplore:2105213 "PubMed citation" xref: Reaxys:9316147 "Reaxys Registry Number" xref: KEGG COMPOUND:17046-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C02249 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57368 is_a: CHEBI:51006 [Term] id: CHEBI:20012 name: 3-enoyl-CoA def: "Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group containing a C=C double bond beta to the thioester linkage." [] synonym: "3-enoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:51006 [Term] id: CHEBI:27773 name: cis-3-enoyl-CoA alt_id: CHEBI:10475 alt_id: CHEBI:23291 def: "A 3-enoyl-CoA in which the beta C=C double bond has cis stereochemistry." [] synonym: "cis-3-Enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H39N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05057 "KEGG COMPOUND" is_a: CHEBI:20012 [Term] id: CHEBI:27700 name: trans-3-enoyl-CoA alt_id: CHEBI:10712 alt_id: CHEBI:27054 def: "A 3-enoyl-CoA in which the beta C=C double bond has trans stereochemistry." [] synonym: "trans-3-Enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H39N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05067 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58521 is_a: CHEBI:20012 [Term] id: CHEBI:15528 name: itaconyl-CoA alt_id: CHEBI:24934 alt_id: CHEBI:14485 alt_id: CHEBI:6075 def: "The S-itaconyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Itaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00531 "KEGG COMPOUND" is_a: CHEBI:20012 relationship: is_conjugate_acid_of CHEBI:57381 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:19573 name: 2-enoyl-CoA is_a: CHEBI:51006 [Term] id: CHEBI:27803 name: cis-2-enoyl-CoA alt_id: CHEBI:10468 alt_id: CHEBI:23283 is_a: CHEBI:19573 [Term] id: CHEBI:15523 name: geranoyl-CoA alt_id: CHEBI:24222 alt_id: CHEBI:14298 alt_id: CHEBI:5330 def: "The S-geranoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Geranoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLPCGPDGSQPGT-WJGFBNMQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01920 "KEGG COMPOUND" is_a: CHEBI:27803 relationship: is_conjugate_acid_of CHEBI:57377 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15518 name: caffeoyl-CoA alt_id: CHEBI:3296 alt_id: CHEBI:13930 alt_id: CHEBI:22983 def: "A 2-enoyl-CoA that has formula C30H42N7O19P3S." [] synonym: "3,4-dihydroxyacryloyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Caffeoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRGJMIMHCLHRG-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00323 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36281 relationship: is_conjugate_acid_of CHEBI:57372 is_a: CHEBI:19573 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15520 name: cyclohexa-1,5-diene-1-carbonyl-CoA alt_id: CHEBI:8938 alt_id: CHEBI:23460 alt_id: CHEBI:14048 alt_id: CHEBI:22023 alt_id: CHEBI:14049 def: "A 2-enoyl-CoA that has formula C28H42N7O17P3S." [] synonym: "cyclohex-1,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,5-diene-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohex-1,5-dienecarboxyl-CoA" RELATED [UM-BBD:] synonym: "S-1,5-Cyclohexadiene-1-carboxylate coenzymeA" RELATED [KEGG COMPOUND:] synonym: "Cyclohexa-1,5-dienecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "cyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHXBZDHPKCDGKN-TYHXJLICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:148471-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C06322 "KEGG COMPOUND" xref: ChEBI:c0212 "UM-BBD compID" relationship: has_functional_parent CHEBI:49262 relationship: is_conjugate_acid_of CHEBI:57374 is_a: CHEBI:19573 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15540 name: sinapoyl-CoA alt_id: CHEBI:9155 alt_id: CHEBI:26686 alt_id: CHEBI:15087 def: "The S-sinapoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA" RELATED [ChEBI:] synonym: "Sinapoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00411 "KEGG COMPOUND" is_a: CHEBI:19573 relationship: is_conjugate_acid_of CHEBI:57393 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15530 name: linoleoyl-CoA alt_id: CHEBI:14516 alt_id: CHEBI:6480 alt_id: CHEBI:25049 def: "The S-linoleoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Linoleoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(9Z,12Z)-Octadecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C39H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YECLLIMZHNYFCK-RRNJGNTNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02050 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57383 is_a: CHEBI:51006 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:17157 name: trans,trans-2,3,4,5-tetradehydroacyl-CoA alt_id: CHEBI:10699 alt_id: CHEBI:12853 alt_id: CHEBI:27034 synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoAs" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-Tetradehydroacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA" EXACT [UniProt:] synonym: "C26H39N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04512 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58036 is_a: CHEBI:51006 [Term] id: CHEBI:62408 name: trans,trans-octa-2,4-dienoyl-CoA def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-octa-2,4-dienoyl as the S-acyl component." [] synonym: "(2E,4E)-octa-2,4-dienoyl-CoA" RELATED [ChEBI:] synonym: "(E,E)-octa-2,4-dienoyl-CoA" RELATED [ChEBI:] synonym: "trans-Delta(2),trans-Delta(4)-octadienoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-octa-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOQIPZYVEOMJGX-FPWOLYQWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10324979 "Reaxys Registry Number" xref: CiteXplore:16297616 "PubMed citation" is_a: CHEBI:17157 relationship: is_conjugate_acid_of CHEBI:62243 [Term] id: CHEBI:62409 name: trans,trans-deca-2,4-dienoyl-CoA def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-deca-2,4-dienoyl as the S-acyl component." [] synonym: "(E,E)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:] synonym: "trans-Delta(2),trans-Delta(4)-decadienoyl-CoA" RELATED [ChEBI:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FASAKYLWSRDQOH-PPQZQFPZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17157 relationship: is_conjugate_acid_of CHEBI:62244 [Term] id: CHEBI:61955 name: aza fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any aza fatty acid." [] synonym: "aza-fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "aza-fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "aza-fatty acyl-CoAs" RELATED [ChEBI:] synonym: "aza-FA-CoAs" RELATED [ChEBI:] synonym: "aza-FA-CoA" RELATED [ChEBI:] is_a: CHEBI:37554 [Term] id: CHEBI:62096 name: alkynic fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any alkynic fatty acid." [] synonym: "alkynic-FA-CoA" RELATED [ChEBI:] synonym: "alkynic-FA-CoAs" RELATED [ChEBI:] synonym: "alkynic fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "acetylenic fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "acetylenic fatty acyl-coenzyme A" RELATED [ChEBI:] synonym: "acetylenic fatty acyl-CoAs" RELATED [ChEBI:] synonym: "acetylenic fatty acyl-CoA" RELATED [ChEBI:] is_a: CHEBI:37554 [Term] id: CHEBI:53151 name: 9-octadecynoyl-CoA def: "An alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid." [] synonym: "octadec-9-ynoyl-coenzyme A" RELATED [ChEBI:] synonym: "octadec-9-ynoyl-CoA" RELATED [ChEBI:] synonym: "9-octadecynoyl-coenzyme A" RELATED [ChEBI:] synonym: "Delta(9)-octadecynoyl-CoA" RELATED [ChEBI:] synonym: "Delta(9)-octadecynoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLVYCRSYQYJOT-LFZQUHGESA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:28801 is_a: CHEBI:62096 [Term] id: CHEBI:62105 name: amino fatty acyl-CoA def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any amino fatty acid." [] synonym: "amino fatty acyl-coenzyme As" RELATED [ChEBI:] synonym: "amino FA-CoAs" RELATED [ChEBI:] synonym: "amino fatty acyl-CoAs" RELATED [ChEBI:] synonym: "amino FA-CoA" RELATED [ChEBI:] synonym: "amino fatty acyl-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:37554 [Term] id: CHEBI:37555 name: omega-carboxyacyl-CoA alt_id: CHEBI:13782 alt_id: CHEBI:10614 alt_id: CHEBI:25688 relationship: has_functional_parent CHEBI:28383 is_a: CHEBI:17984 [Term] id: CHEBI:15380 name: succinyl-CoA alt_id: CHEBI:10746 alt_id: CHEBI:45541 alt_id: CHEBI:9310 alt_id: CHEBI:15127 alt_id: CHEBI:26811 def: "An omega-carboxyacyl-CoA having succinoyl as the S-acyl component." [] synonym: "Succinyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-(3-carboxypropionyl)-coenzyme-A" RELATED [ChEBI:] synonym: "S-(Hydrogen succinyl)coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(hydrogen butanedioate)" RELATED [ChemIDplus:] synonym: "S-(3-carboxy-propionyl)-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(3-Carboxy-propionyl)-coenzym-A" RELATED [ChEBI:] synonym: "S-(hydrogen succinyl)-CoA" RELATED [ChEBI:] synonym: "succinyl-CoA" EXACT [JCBN:] synonym: "SUCCINYL-COENZYME A" RELATED [PDBeChem:] synonym: "Succinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Succinyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNOYUJKHFWYWIR-ITIYDSSPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7462221 "PubMed citation" xref: CiteXplore:15627487 "PubMed citation" xref: Reaxys:78365 "Reaxys Registry Number" xref: CiteXplore:17259607 "PubMed citation" xref: ChemIDplus:604-98-8 "CAS Registry Number" xref: CiteXplore:38930 "PubMed citation" xref: PDBeChem:SCA "PDBeChem" xref: KEGG COMPOUND:604-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00091 "KEGG COMPOUND" xref: ChEBI:c0344 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:57292 is_a: CHEBI:37555 relationship: has_role CHEBI:35222 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:22746 name: 2-benzylsuccinyl-CoA def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid." [] synonym: "2-benzylsuccinyl-CoA" EXACT [ChEBI:] synonym: "Benzylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-benzylsuccinoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzylsuccinyl-coenzyme A" RELATED [ChEBI:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-OUDFDEKCSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:37555 [Term] id: CHEBI:10970 name: (R)-2-benzylsuccinyl-CoA def: "The (R)-enantiomer of 2-benzylsuccinyl-CoA." [] synonym: "(R)-2-benzylsuccinyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Benzylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-PDQACDDGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09817 "KEGG COMPOUND" is_a: CHEBI:22746 relationship: is_conjugate_acid_of CHEBI:57253 [Term] id: CHEBI:15535 name: oxalyl-CoA alt_id: CHEBI:25738 alt_id: CHEBI:7817 alt_id: CHEBI:49814 alt_id: CHEBI:14707 def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20-oic acid 3,5-dioxide (non-preferred name)" RELATED [PDBeChem:] synonym: "OXALYL-COENZYME A" RELATED [PDBeChem:] synonym: "C23H36N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXMZFTWJVBUHP-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18162462 "PubMed citation" xref: Reaxys:15648689 "Reaxys Registry Number" xref: CiteXplore:5472155 "PubMed citation" xref: CiteXplore:12834851 "PubMed citation" xref: KEGG COMPOUND:C00313 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57388 is_a: CHEBI:37555 relationship: has_functional_parent CHEBI:16995 [Term] id: CHEBI:27969 name: mesaconyl-CoA alt_id: CHEBI:25201 alt_id: CHEBI:6774 def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylfumaroyl-CoA" RELATED [ChEBI:] synonym: "2-methylfumaroyl-coenzyme A" RELATED [ChEBI:] synonym: "mesaconyl-coenzyme A" RELATED [ChEBI:] synonym: "Mesaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBVWNJPMXCQJE-CBBDEUQJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18065535 "PubMed citation" xref: CiteXplore:405381 "PubMed citation" xref: CiteXplore:19334594 "PubMed citation" xref: KEGG COMPOUND:C06028 "KEGG COMPOUND" is_a: CHEBI:37555 relationship: has_functional_parent CHEBI:16600 [Term] id: CHEBI:60907 name: (2S)-ethylmalonyl-CoA def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid." [] synonym: "(2S)-2-ethylmalonyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-ethylmalonyl-CoA" RELATED [ChEBI:] synonym: "(S)-ethylmalonyl-CoA" RELATED [ChEBI:] synonym: "(2S)-ethylmalonyl coenzyme A" RELATED [ChEBI:] synonym: "(S)-ethylmalonyl coenzyme A" RELATED [ChEBI:] synonym: "C26H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUGZQVCBBBEZQE-UQCJFRAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19458256 "PubMed citation" xref: Reaxys:19783652 "Reaxys Registry Number" xref: CiteXplore:17548827 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:60909 relationship: has_functional_parent CHEBI:741548 is_a: CHEBI:37555 [Term] id: CHEBI:22736 name: benzoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:23136 name: chlorobenzoyl-CoA is_a: CHEBI:22736 is_a: CHEBI:36683 [Term] id: CHEBI:23698 name: dichlorobenzoyl-CoA is_a: CHEBI:23136 [Term] id: CHEBI:24072 name: fluorobenzoyl-CoA is_a: CHEBI:22736 is_a: CHEBI:37143 [Term] id: CHEBI:24678 name: hydroxybenzoyl-CoA is_a: CHEBI:22736 [Term] id: CHEBI:23253 name: cinnamoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24690 name: hydroxycinnamoyl-CoAs is_a: CHEBI:23253 [Term] id: CHEBI:16161 name: CoA-disulfide alt_id: CHEBI:3772 alt_id: CHEBI:13296 alt_id: CHEBI:20880 def: "An organic disulfide obtained via oxidative dimerisation of coenzyme A." [] synonym: "(CoA)2" RELATED [ChEBI:] synonym: "CoA disulfide" RELATED [ChEBI:] synonym: "Coenzyme A disulfide" RELATED [ChemIDplus:] synonym: "C42H70N14O32P6S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAISMNQCMHVVLO-ODFVJXNFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8324473 "PubMed citation" xref: ChemIDplus:31664-36-5 "CAS Registry Number" xref: Reaxys:4872608 "Reaxys Registry Number" xref: CiteXplore:9488707 "PubMed citation" xref: CiteXplore:7007371 "PubMed citation" xref: CiteXplore:410791 "PubMed citation" xref: KEGG COMPOUND:C02015 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_conjugate_acid_of CHEBI:62209 is_a: CHEBI:15346 [Term] id: CHEBI:15468 name: 3'-dephospho-CoA alt_id: CHEBI:4436 alt_id: CHEBI:41614 alt_id: CHEBI:23642 alt_id: CHEBI:11793 alt_id: CHEBI:14124 def: "An adenosine 5'-phosphate that has formula C21H35N7O13P2S." [] synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Dephospho-CoA" RELATED [KEGG COMPOUND:] synonym: "C21H35N7O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00882 "KEGG COMPOUND" is_a: CHEBI:37096 relationship: is_conjugate_acid_of CHEBI:57328 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:23869 name: dodecenoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:24311 name: glutaconyl-1-CoA is_a: CHEBI:15346 [Term] id: CHEBI:24333 name: glutaryl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24544 name: hexadecanoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:21263 name: L-cysteine coenzyme A disulfide is_a: CHEBI:15346 [Term] id: CHEBI:25894 name: pentanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:25981 name: phenylacetyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26114 name: phytanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26132 name: pimeloyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26296 name: propanoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:20081 name: 3-hydroxypropionyl-CoA is_a: CHEBI:26296 [Term] id: CHEBI:28673 name: 3-Oxopropionyl-CoA alt_id: CHEBI:20181 alt_id: CHEBI:1652 is_a: CHEBI:26296 [Term] id: CHEBI:25336 name: methylpropanoyl-CoA is_a: CHEBI:26296 [Term] id: CHEBI:15481 name: 3-hydroxy-2-methylpropanoyl-CoA alt_id: CHEBI:20036 alt_id: CHEBI:11806 alt_id: CHEBI:1517 def: "A methylpropanoyl-CoA that has formula C25H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxy-2-methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-MIZDRFBCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04047 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57340 is_a: CHEBI:25336 [Term] id: CHEBI:25136 name: malonyl-CoAs is_a: CHEBI:25336 [Term] id: CHEBI:25320 name: methylmalonyl-CoAs is_a: CHEBI:25136 [Term] id: CHEBI:16625 name: methylmalonyl-CoA alt_id: CHEBI:14604 alt_id: CHEBI:19683 alt_id: CHEBI:6882 def: "A member of the methylmalonyl-CoAs that has formula C25H40N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-oxopropanoyl-CoAs" RELATED [ChEBI:] synonym: "2-methylmalonyl-CoA" RELATED [ChEBI:] synonym: "methylmalonyl coenzyme A" RELATED [ChEBI:] synonym: "2-Methylmalonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylmalonyl coemzyme A" RELATED [KEGG COMPOUND:] synonym: "Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1264-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C02557 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:59916 is_a: CHEBI:25320 [Term] id: CHEBI:26302 name: propenoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:26899 name: tetradecanoyls-CoA is_a: CHEBI:15346 [Term] id: CHEBI:27009 name: tinapoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:35239 name: ADP-sugar alt_id: CHEBI:13228 alt_id: CHEBI:20845 alt_id: CHEBI:20851 synonym: "ADP-sugar" EXACT [UniProt:] synonym: "ADP-sugars" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16761 is_a: CHEBI:64711 [Term] id: CHEBI:17193 name: ADP-aldose alt_id: CHEBI:13229 alt_id: CHEBI:2348 synonym: "ADP-aldoses" RELATED [ChEBI:] synonym: "ADPaldose" RELATED [UniProt:] synonym: "ADP-aldose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01547 "KEGG COMPOUND" is_a: CHEBI:35239 [Term] id: CHEBI:15751 name: ADP alpha-D-glucoside alt_id: CHEBI:40615 alt_id: CHEBI:20846 alt_id: CHEBI:13230 alt_id: CHEBI:2349 def: "An ADP-aldose having alpha-D-glucopyranose as the sugar moiety." [] synonym: "ADP-glucose" RELATED [KEGG COMPOUND:] synonym: "Adenosine pyrophosphateglucose" RELATED [ChemIDplus:] synonym: "Adenosine diphosphate glucose" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADPG" RELATED [ChemIDplus:] synonym: "Adenosine diphosphoglucose" RELATED [KEGG COMPOUND:] synonym: "ADPglucose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-58-1 "CAS Registry Number" xref: ChEMBL:477448 "ChEMBL COMPOUND" xref: PDBeChem:ADQ "PDBeChem" xref: KEGG COMPOUND:C00498 "KEGG COMPOUND" is_a: CHEBI:17193 is_a: CHEBI:22390 relationship: is_conjugate_acid_of CHEBI:57498 [Term] id: CHEBI:20847 name: ADP-glycero-D-manno-heptose synonym: "adenine 5'-[3-(glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:17193 [Term] id: CHEBI:16693 name: ADP-D-glycero-D-manno-heptose alt_id: CHEBI:20842 alt_id: CHEBI:2343 alt_id: CHEBI:13223 def: "A ADP-glycero-D-manno-heptose that has formula C17H27N5O16P2." [] synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-RQWOTHMISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06397 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57863 is_a: CHEBI:20847 [Term] id: CHEBI:59966 name: ADP-D-glycero-beta-D-manno-heptose def: "The beta-anomer of ADP-D-glycero-D-manno-heptose." [] synonym: "adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-FQBROAFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9682502 "Beilstein Registry Number" is_a: CHEBI:16693 relationship: is_conjugate_acid_of CHEBI:59967 [Term] id: CHEBI:15915 name: ADP-L-glycero-D-manno-heptose alt_id: CHEBI:13226 alt_id: CHEBI:20844 alt_id: CHEBI:2347 def: "An ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion." [] synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-L-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-XRLZOAFQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06398 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57564 is_a: CHEBI:20847 [Term] id: CHEBI:61530 name: ADP-L-glycero-beta-D-manno-heptose def: "An ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose." [] synonym: "adenine 5'-[3-(L-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-DTBZDYEHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8818074 "Reaxys Registry Number" xref: Patent:EP2017281 "Patent" is_a: CHEBI:15915 relationship: is_conjugate_acid_of CHEBI:61506 [Term] id: CHEBI:28845 name: ADP-alpha-D-mannose alt_id: CHEBI:2350 alt_id: CHEBI:20848 def: "A ADP-aldose that has formula C16H25N5O15P2." [] synonym: "adenosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "APD-D-mannose" RELATED [KEGG COMPOUND:] synonym: "ADPmannose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZSXYXPSUOPY-RYRBFGMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1207860 "Beilstein Registry Number" xref: KEGG COMPOUND:C06192 "KEGG COMPOUND" is_a: CHEBI:17193 [Term] id: CHEBI:40004 name: ADP-(3-O-acetyl-D-lyxose) is_a: CHEBI:17193 [Term] id: CHEBI:16864 name: D-ribofuranosyl-ADP alt_id: CHEBI:13224 alt_id: CHEBI:2344 alt_id: CHEBI:20843 def: "An ADP-aldose having ribose as the aldose fragment." [] synonym: "adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-ribose" RELATED [KEGG COMPOUND:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDMADEZQMYCSNO-TYASJMOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01882 "KEGG COMPOUND" is_a: CHEBI:17193 relationship: is_conjugate_acid_of CHEBI:57931 [Term] id: CHEBI:37463 name: ADP-D-ribose 2'-phosphate alt_id: CHEBI:2352 alt_id: CHEBI:20849 def: "A ADP-aldose that has formula C15H24N5O17P3." [] synonym: "Adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADPribose 2'-phosphate" RELATED [KEGG COMPOUND:] synonym: "ADP-ribose 2'-phosphate" RELATED [ChEBI:] synonym: "C15H24N5O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLIMYIUOUURJ-TYASJMOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03246 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16864 relationship: is_conjugate_acid_of CHEBI:58673 is_a: CHEBI:17193 [Term] id: CHEBI:16960 name: ADP-D-ribose alt_id: CHEBI:20850 alt_id: CHEBI:2351 alt_id: CHEBI:13231 alt_id: CHEBI:40752 alt_id: CHEBI:32889 def: "A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component." [] synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" RELATED [ChemIDplus:] synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "ADP-riboses" RELATED [ChEBI:] synonym: "ADPribose" RELATED [KEGG COMPOUND:] synonym: "ribose adenosinediphosphate" RELATED [DrugBank:] synonym: "adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "ADP-Rib" RELATED [ChEBI:] synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" RELATED [ChemIDplus:] synonym: "AdoPPRib" RELATED [ChEBI:] synonym: "adenosine 5'-diphosphoribose" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(Rib5)ppA" RELATED [ChEBI:] synonym: "A5'pp5Rib" RELATED [ChEBI:] synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" RELATED [ChemIDplus:] synonym: "ADP ribose" RELATED [ChemIDplus:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNWOUGRCWSEMX-TYASJMOZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1236193 "Beilstein Registry Number" xref: KEGG COMPOUND:C00301 "KEGG COMPOUND" xref: Beilstein:6081768 "Beilstein Registry Number" xref: ChemIDplus:20762-30-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16761 relationship: is_conjugate_acid_of CHEBI:57967 is_a: CHEBI:25609 [Term] id: CHEBI:61151 name: poly-ADP-D-ribose def: "A biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds." [] synonym: "pADPr" RELATED [SUBMITTER:] synonym: "C30H44N10O27P4.(C15H21N5O13P2)n" RELATED FORMULA [ChEBI:] xref: SUBMITTER:20088964 "PubMed citation" xref: CiteXplore:10455009 "PubMed citation" is_a: CHEBI:33694 relationship: has_part CHEBI:16960 [Term] id: CHEBI:40688 name: 5'-O-[(\{[2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato\}oxy)phosphinato]adenosine is_a: CHEBI:48652 relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:40454 name: [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP def: "A purine ribonucleoside 5'-diphosphate that has formula C15H24N6O12P2." [] synonym: "5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE" RELATED [PDBeChem:] synonym: "adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol" RELATED [ChEBI:] synonym: "adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N6O12P2" RELATED FORMULA [PDBeChem:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDQDTBCXPOIQGT-UHNJQBFTSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:A1R "PDBeChem" xref: ChEMBL:793042 "ChEMBL COMPOUND" xref: Beilstein:7260839 "Beilstein Registry Number" is_a: CHEBI:37038 is_a: CHEBI:46776 [Term] id: CHEBI:44310 name: 3'-O-phosphono-ADP-[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacosane] is_a: CHEBI:47784 is_a: CHEBI:37409 is_a: CHEBI:37038 is_a: CHEBI:37009 [Term] id: CHEBI:10048 name: XDP def: "A purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase." [] synonym: "xanthosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N4O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMOPVQQBWLGDOD-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7400006 "Beilstein Registry Number" xref: Patent:US4880918 "Patent" is_a: CHEBI:53012 is_a: CHEBI:37038 relationship: is_conjugate_acid_of CHEBI:59884 [Term] id: CHEBI:43977 name: 7-methyl-7,8-dihydroguanosine-5'-diphosphate def: "A purine ribonucleoside 5'-diphosphate having 7-methyl-7,8-dihydroguanine as the nucleobase." [] synonym: "7-methyl-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C11H19N5O11P2" RELATED FORMULA [ChEBI:] synonym: "CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODJOAVWUWVHJ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104809-16-7 "CAS Registry Number" xref: Reaxys:1198218 "Reaxys Registry Number" is_a: CHEBI:37038 relationship: is_conjugate_acid_of CHEBI:63814 [Term] id: CHEBI:37045 name: purine ribonucleoside 5'-triphosphate synonym: "purine ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26398 is_a: CHEBI:26400 is_a: CHEBI:37076 [Term] id: CHEBI:16039 name: ITP alt_id: CHEBI:5851 alt_id: CHEBI:19272 alt_id: CHEBI:13374 def: "The inosine phosphate that has a triphosphate group at the 5'-position." [] synonym: "inosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O(5')-(tetrahydroxytriphosphoryl)inosine" RELATED [ChEBI:] synonym: "Inosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "ITP" EXACT [KEGG COMPOUND:] synonym: "Inosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine tripolyphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-inosine-5'-triphosphate" RELATED [ChEBI:] synonym: "C10H15N4O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:796036 "ChEMBL COMPOUND" xref: Reaxys:600524 "Reaxys Registry Number" xref: KEGG COMPOUND:132-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00081 "KEGG COMPOUND" is_a: CHEBI:37045 relationship: is_conjugate_acid_of CHEBI:57614 relationship: is_conjugate_acid_of CHEBI:61402 is_a: CHEBI:24843 [Term] id: CHEBI:62907 name: ethyl-ITP def: "An organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol." [] synonym: "inosine 5'-(P(3)-ethyl trihydrogen triphosphate)" RELATED [ChEBI:] synonym: "ethyl inosine triphosphate" RELATED [ChEBI:] synonym: "gamma-ethyl inosine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl inosine triphosphate" RELATED [ChEBI:] synonym: "monoethyl uridine-triphosphate" RELATED [ChEBI:] synonym: "C12H19N4O14P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N4O14P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(17)9(18)12(28-6)16-5-15-7-10(16)13-4-14-11(7)19/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,13,14,19)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNWFDFGDCIOJBQ-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16236 relationship: has_functional_parent CHEBI:16039 [Term] id: CHEBI:17851 name: m(7)G(5')pppAm alt_id: CHEBI:14545 alt_id: CHEBI:10591 alt_id: CHEBI:25101 def: "mRNA containing a 2'-O-methyladenosine cap." [] synonym: "m(7)G(5')pppA(m)" RELATED [ChEBI:] synonym: "m(7)G(5')pppAm" EXACT [UniProt:] synonym: "m7G(5')pppAm" RELATED [KEGG COMPOUND:] synonym: "C27H36N10O23P4R(C5H7O6PR)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:833934 "PubMed citation" xref: CiteXplore:6452534 "PubMed citation" xref: MetaCyc:CPD-8628 "MetaCyc" xref: CiteXplore:670177 "PubMed citation" xref: CiteXplore:1194286 "PubMed citation" xref: CiteXplore:670176 "PubMed citation" xref: CiteXplore:627567 "PubMed citation" xref: CiteXplore:513196 "PubMed citation" xref: KEGG COMPOUND:C01972 "KEGG COMPOUND" is_a: CHEBI:37045 is_a: CHEBI:33699 [Term] id: CHEBI:27746 name: m(7)G(5')pppAn alt_id: CHEBI:25102 alt_id: CHEBI:10592 is_a: CHEBI:37045 [Term] id: CHEBI:28166 name: m(7)G(5')pppGn alt_id: CHEBI:25103 alt_id: CHEBI:10593 is_a: CHEBI:37045 [Term] id: CHEBI:15422 name: ATP alt_id: CHEBI:40938 alt_id: CHEBI:10789 alt_id: CHEBI:22249 alt_id: CHEBI:10841 alt_id: CHEBI:13236 alt_id: CHEBI:2359 def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O13P3." [] synonym: "H4atp" RELATED [IUPAC:] synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine triphosphate" RELATED [ChemIDplus:] synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "ATP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:114264 "ChEMBL COMPOUND" xref: Gmelin:34857 "Gmelin Registry Number" xref: DrugBank:DB00171 "DrugBank" xref: Beilstein:73010 "Beilstein Registry Number" xref: Patent:US3079379 "Patent" xref: ChemIDplus:56-65-5 "CAS Registry Number" xref: PDBeChem:ATP "PDBeChem" xref: KEGG COMPOUND:C00002 "KEGG COMPOUND" xref: KEGG COMPOUND:56-65-5 "CAS Registry Number" is_a: CHEBI:37096 is_a: CHEBI:37045 relationship: has_role CHEBI:50733 relationship: is_conjugate_acid_of CHEBI:57299 [Term] id: CHEBI:27782 name: 3'-dehydro-ATP alt_id: CHEBI:19853 alt_id: CHEBI:1350 def: "A ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate." [] synonym: "9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl-3-ulose]-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-keto-ATP" RELATED [ChEBI:] synonym: "3'-dehydro-adenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "3'-Keto-3'-deoxy-ATP" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWVQEFBZTUVQKH-XMRAEQSQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07024 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15422 is_a: CHEBI:26561 [Term] id: CHEBI:27575 name: adenosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:2476 alt_id: CHEBI:34527 alt_id: CHEBI:40964 alt_id: CHEBI:40663 alt_id: CHEBI:22243 def: "A nucleoside triphosphate analogue that has formula C10H16N5O12P3S." [] synonym: "Adenosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "Adenosine 5'-(3-thio)triphosphate" RELATED [ChemIDplus:] synonym: "(gamma-S)ATP" RELATED [ChemIDplus:] synonym: "gamma-Thio-ATP" RELATED [ChemIDplus:] synonym: "ATP-gammaS" RELATED [ChEBI:] synonym: "5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-(gamma-thio)triphosphate" RELATED [KEGG COMPOUND:] synonym: "ATP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5-O-(3-thiotriphophate)" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" RELATED [PDBeChem:] synonym: "C10H16N5O12P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLTUCYMLOPLUHL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35094-46-3 "CAS Registry Number" xref: ChEMBL:316452 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04380 "KEGG COMPOUND" xref: PDBeChem:ATG "PDBeChem" xref: PDBeChem:AGS "PDBeChem" relationship: has_functional_parent CHEBI:15422 relationship: has_functional_parent CHEBI:237958 is_a: CHEBI:37413 [Term] id: CHEBI:20855 name: ATP-sugar synonym: "ATP-sugars" RELATED [ChEBI:] synonym: "ATP-sugar" EXACT [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:15422 relationship: has_functional_parent CHEBI:237958 [Term] id: CHEBI:20629 name: 5-phosphoribosyl-ATP synonym: "5-phosphoribosyl-ATPs" RELATED [ChEBI:] synonym: "(5-phosphoribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N5O20P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:20855 [Term] id: CHEBI:18263 name: 1-(5-phospho-D-ribosyl)-ATP alt_id: CHEBI:11196 alt_id: CHEBI:8167 alt_id: CHEBI:11192 alt_id: CHEBI:18970 def: "A 5-phosphoribosyl-ATP that has formula C15H25N5O20P4." [] synonym: "1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoribosyl-ATP" RELATED [KEGG COMPOUND:] synonym: "N1-(5-Phospho-D-ribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phosphoribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "1-(5-phospho-D-ribosyl)-ATP" EXACT [ChEBI:] synonym: "N1-(5-phospho-D-ribosyl)-ATP" RELATED [ChEBI:] synonym: "C15H25N5O20P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKNHJBVBFHDXGR-MRUDJCSFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02739 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58424 is_a: CHEBI:20629 [Term] id: CHEBI:50104 name: TNP-ATP def: "An oxaspiro compound that is the sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid." [] synonym: "2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)-ATP" RELATED [ChEBI:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N8O19P3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSFVPALDDWRTFF-DIBLVGDCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21172361 "PubMed citation" xref: Reaxys:9747873 "Reaxys Registry Number" xref: CiteXplore:20953624 "PubMed citation" xref: Beilstein:9747873 "Beilstein Registry Number" xref: CiteXplore:17481842 "PubMed citation" relationship: has_functional_parent CHEBI:15422 relationship: has_functional_parent CHEBI:46149 relationship: is_conjugate_acid_of CHEBI:50105 relationship: has_functional_parent CHEBI:237958 is_a: CHEBI:35716 is_a: CHEBI:59779 is_a: CHEBI:37948 relationship: has_role CHEBI:48706 [Term] id: CHEBI:62910 name: ethyl-ATP def: "An organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol." [] synonym: "triphosphoric acid 1-adenosin-5'-yl ester 3-ethyl ester" RELATED [ChEBI:] synonym: "ethyl adenosine triphosphate" RELATED [ChEBI:] synonym: "gamma-ethyl adenosine triphosphate" RELATED [ChEBI:] synonym: "O(5')-(3-ethoxy-1,2,3-trihydroxy[1]triphosphoryl)adenosine" RELATED [ChEBI:] synonym: "monoethyl adenosine-triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl adenosine triphosphate" RELATED [ChEBI:] synonym: "adenosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N5O13P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISCLZDJGLPCZAS-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5639653 "Patent" xref: Reaxys:1200624 "Reaxys Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16236 relationship: has_functional_parent CHEBI:15422 [Term] id: CHEBI:52316 name: cordycepin triphosphate def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." [] synonym: "3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoTP" RELATED [ChEBI:] synonym: "3'-Deoxyadenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "C10H16N5O12P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLIHPCYXRYQPSD-BAJZRUMYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73-04-1 "CAS Registry Number" xref: Beilstein:1235318 "Beilstein Registry Number" xref: DrugBank:DB01860 "DrugBank" is_a: CHEBI:37045 relationship: has_role CHEBI:35221 relationship: has_functional_parent CHEBI:29014 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22587 [Term] id: CHEBI:10049 name: XTP def: "The xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group." [] synonym: "XTP" EXACT [KEGG COMPOUND:] synonym: "O(5')-(tetrahydroxytriphosphoryl)xanthosine" RELATED [ChEBI:] synonym: "xanthosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthosine triphosphate" RELATED [ChemIDplus:] synonym: "Xanthosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "triphopsphoric acid 1-xanthosin-5'-yl ester" RELATED [ChEBI:] synonym: "C10H15N4O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00700 "KEGG COMPOUND" xref: ChemIDplus:6253-56-1 "CAS Registry Number" xref: KEGG COMPOUND:6253-56-1 "CAS Registry Number" is_a: CHEBI:37045 is_a: CHEBI:53012 relationship: is_conjugate_acid_of CHEBI:59885 [Term] id: CHEBI:62906 name: ethyl-XTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol." [] synonym: "gamma-ethyl xanthosine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl xanthosine triphosphate" RELATED [ChEBI:] synonym: "monoethyl xanthosine-triphosphate" RELATED [ChEBI:] synonym: "ethyl xanthosine triphosphate" RELATED [ChEBI:] synonym: "xanthosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N4O15P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N4O15P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(17)8(18)11(29-5)16-4-13-6-9(16)14-12(20)15-10(6)19/h4-5,7-8,11,17-18H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,19,20)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSNTYBYSGWMCKU-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16236 relationship: has_functional_parent CHEBI:10049 [Term] id: CHEBI:237958 name: (\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato\}oxy)(phosphonatooxy)phosphinate is_a: CHEBI:37096 is_a: CHEBI:37045 relationship: is_conjugate_acid_of CHEBI:57299 relationship: has_role CHEBI:50733 [Term] id: CHEBI:15996 name: GTP alt_id: CHEBI:13342 alt_id: CHEBI:24451 alt_id: CHEBI:42934 alt_id: CHEBI:5234 def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O14P3." [] synonym: "guanosine triphosphate" RELATED [ChemIDplus:] synonym: "H4gtp" RELATED [ChEBI:] synonym: "5'-GTP" RELATED [ChemIDplus:] synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "Guanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "GTP" EXACT [KEGG COMPOUND:] synonym: "C10H16N5O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1201437 "Beilstein Registry Number" xref: Beilstein:74004 "Beilstein Registry Number" xref: ChEMBL:795497 "ChEMBL COMPOUND" xref: ChemIDplus:86-01-1 "CAS Registry Number" xref: PDBeChem:GTP "PDBeChem" xref: KEGG COMPOUND:C00044 "KEGG COMPOUND" xref: KEGG COMPOUND:86-01-1 "CAS Registry Number" is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:57600 is_a: CHEBI:37045 [Term] id: CHEBI:43000 name: guanosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:5235 alt_id: CHEBI:42996 def: "A nucleoside triphosphate analogue that has formula C10H16N5O13P3S." [] synonym: "GTP-gamma-S" RELATED [ChEBI:] synonym: "guanosine 5'-(tetrahydrogen 5-thiotriphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "GTP gamma S" RELATED [ChemIDplus:] synonym: "GTP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "Guanosine 5'-(gamma-S)triphosphate" RELATED [ChemIDplus:] synonym: "gamma-Thio-GTP" RELATED [ChEBI:] synonym: "5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H16N5O13P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOFLBQFBSOEHOG-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:778579 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01806 "KEGG COMPOUND" xref: ChemIDplus:37589-80-3 "CAS Registry Number" xref: PDBeChem:GSP "PDBeChem" relationship: has_functional_parent CHEBI:15996 is_a: CHEBI:37413 [Term] id: CHEBI:50210 name: 7-methyl-GTP def: "A guanosine 5'-phosphate that has formula C11H18N5O14P3." [] synonym: "7-methylguanosine triphosphate" RELATED [ChemIDplus:] synonym: "m(7)GTP" RELATED [ChemIDplus:] synonym: "7-methylguanosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "7-methylguanosine 5'-(trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVRNHPCAOHRSI-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:724254 "ChEMBL COMPOUND" xref: Beilstein:4083086 "Beilstein Registry Number" xref: ChemIDplus:26554-26-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15996 is_a: CHEBI:37121 relationship: is_conjugate_base_of CHEBI:50226 [Term] id: CHEBI:62908 name: ethyl-GTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol." [] synonym: "gamma-monoethyl guanosine triphosphate" RELATED [ChEBI:] synonym: "guanosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-ethyl guanosine triphosphate" RELATED [ChEBI:] synonym: "ethyl guanosine triphosphate" RELATED [ChEBI:] synonym: "monoethyl guanosine-triphosphate" RELATED [ChEBI:] synonym: "C12H20N5O14P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N5O14P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(18)8(19)11(29-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H3,13,15,16,20)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYKUCPYDXEFEZ-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5639653 "Patent" xref: Reaxys:14952273 "Reaxys Registry Number" xref: Reaxys:57817-59-1 "CAS Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:15996 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:37067 name: purine ribonucleoside 5'-tetraphosphate synonym: "purine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37063 is_a: CHEBI:26400 is_a: CHEBI:37077 [Term] id: CHEBI:18334 name: adenosine 5'-(pentahydrogen tetraphosphate) alt_id: CHEBI:13738 alt_id: CHEBI:22248 alt_id: CHEBI:2478 def: "A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase." [] synonym: "adenosine 5'-(pentahydrogen tetraphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N5O16P4" RELATED FORMULA [ChEBI:] synonym: "C10H17N5O16P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWMWAMFHUSTZTA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03483 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37067 relationship: is_conjugate_acid_of CHEBI:58450 [Term] id: CHEBI:15883 name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate alt_id: CHEBI:12730 alt_id: CHEBI:12727 alt_id: CHEBI:21999 alt_id: CHEBI:7876 def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions." [] synonym: "P(1),P(4)-bis(5'-guanosyl) tetrahydrogen tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "G(5')p4(5')G" RELATED [CBN:] synonym: "(ppG)2" RELATED [CBN:] synonym: "GP4G" RELATED [ChemIDplus:] synonym: "bis(guanylyl) diphosphate" RELATED [CBN:] synonym: "guanosine(5')tetraphospho(5')guanosine" RELATED [CBN:] synonym: "Diguanosine tetraphosphate" RELATED [ChemIDplus:] synonym: "P1,P4-bis(5'-guanosyl) tetraphosphate" RELATED [ChEBI:] synonym: "P1,P4-Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "GppppG" RELATED [KEGG COMPOUND:] synonym: "C20H28N10O21P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLGWXCQXRSSQPO-MHARETSRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:585019 "ChEMBL COMPOUND" xref: ChemIDplus:4130-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C01261 "KEGG COMPOUND" is_a: CHEBI:37121 is_a: CHEBI:37067 relationship: is_conjugate_acid_of CHEBI:57553 [Term] id: CHEBI:28505 name: inosine 5'-tetraphosphate alt_id: CHEBI:24842 alt_id: CHEBI:5928 is_a: CHEBI:37067 is_a: CHEBI:24843 [Term] id: CHEBI:28400 name: P(1),P(4)-bis(5'-xanthosyl) tetraphosphate alt_id: CHEBI:22001 alt_id: CHEBI:7878 def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions." [] synonym: "xanthosine(5')tetraphospho(5')xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "P1,P4-Bis(5'-xanthosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "XppppX" RELATED [KEGG COMPOUND:] synonym: "C20H26N8O23P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNTZPNDMKHCLNV-MHARETSRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04392 "KEGG COMPOUND" is_a: CHEBI:37067 is_a: CHEBI:53012 [Term] id: CHEBI:52968 name: P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate def: "A purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position." [] synonym: "A(5')p4(5')G" RELATED [IUPAC:] synonym: "adenosine(5')tetraphospho(5')guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N10O20P4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJXJAXXRDJWRCR-INFSMZHSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7564565 "Beilstein Registry Number" is_a: CHEBI:37067 is_a: CHEBI:37096 is_a: CHEBI:37121 [Term] id: CHEBI:61295 name: guanyl ribonucleotide def: "A purine ribonucleotide where the purine is guanine." [] synonym: "guanine ribonucleotide" RELATED [SUBMITTER:] is_a: CHEBI:26400 is_a: CHEBI:61292 [Term] id: CHEBI:24455 name: guanosine phosphate synonym: "guanosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 is_a: CHEBI:24458 is_a: CHEBI:61295 [Term] id: CHEBI:37120 name: guanosine 3'-phosphate synonym: "guanosine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:24455 [Term] id: CHEBI:37121 name: guanosine 5'-phosphate synonym: "guanosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:24455 [Term] id: CHEBI:50226 name: 7-methyl-GTP(1+) def: "A guanosine 5'-phosphate that has formula C11H19N5O14P3." [] synonym: "7-methylguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVRNHPCAOHRSI-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4081212 "Beilstein Registry Number" is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:50210 [Term] id: CHEBI:2479 name: adenosylcobinamide guanosyl diphosphate synonym: "Adenosine-GDP-cobinamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobinamide-GDP" RELATED [KEGG COMPOUND:] synonym: "C68H97CoN21O21P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06510 "KEGG COMPOUND" xref: MetaCyc:ADENOSYLCOBINAMIDE-GDP "MetaCyc" is_a: CHEBI:22260 is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:60487 [Term] id: CHEBI:16690 name: guanosine 3'-diphosphate 5'-triphosphate alt_id: CHEBI:14378 alt_id: CHEBI:24446 alt_id: CHEBI:5566 alt_id: CHEBI:14382 def: "A guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position." [] synonym: "guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine pentaphosphate" RELATED [ChemIDplus:] synonym: "Guanosine 3'-diphosphate 5'-triphosphate" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-triphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H18N5O20P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPMACXZAITQAX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38918-96-6 "CAS Registry Number" xref: Beilstein:1205996 "Beilstein Registry Number" xref: KEGG COMPOUND:C04494 "KEGG COMPOUND" is_a: CHEBI:37124 is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:60028 [Term] id: CHEBI:37124 name: guanosine bisphosphate synonym: "guanosine bisphosphates" RELATED [ChEBI:] is_a: CHEBI:24455 is_a: CHEBI:61078 is_a: CHEBI:61079 [Term] id: CHEBI:17633 name: guanosine 3',5'-bis(diphosphate) alt_id: CHEBI:14376 alt_id: CHEBI:42747 alt_id: CHEBI:24445 alt_id: CHEBI:14380 alt_id: CHEBI:5565 def: "A guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions." [] synonym: "guanosine 3',5'-bis(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "GUANOSINE-5',3'-TETRAPHOSPHATE" RELATED [PDBeChem:] synonym: "Guanosine 3'-diphosphate 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-diphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3',5'-bis(diphosphate)" EXACT [KEGG COMPOUND:] synonym: "C10H17N5O17P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUFLLCUFNHESEH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:G4P "PDBeChem" xref: KEGG COMPOUND:C01228 "KEGG COMPOUND" is_a: CHEBI:37124 relationship: is_conjugate_acid_of CHEBI:58215 [Term] id: CHEBI:49537 name: c-di-GMP alt_id: CHEBI:49535 alt_id: CHEBI:47036 def: "A cyclic purine dinucleotide that has formula C20H24N10O14P2." [] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "cyclic dinucleotide di-GMP" RELATED [ChEBI:] synonym: "bis(3',5')-cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "c-(GpGp)" RELATED [ChemIDplus:] synonym: "guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide" RELATED [ChemIDplus:] synonym: "cyclic-bis(3',5')diguanylic acid" RELATED [ChemIDplus:] synonym: "3',5'-cyclic di-GMP" RELATED [ChEBI:] synonym: "cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "cyclic-bis(3'->5') dimeric GMP" RELATED [IUBMB:] synonym: "bis-(3'-5')-cyclic dimeric guanosine monophosphate" RELATED [ChEBI:] synonym: "cGpGp" RELATED [ChemIDplus:] synonym: "cyclic di-GMP" RELATED [ChEBI:] synonym: "9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic di-3',5'-guanylic acid" RELATED [UniProt:] synonym: "C20H24N10O14P2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKFDLKSEZWEFGL-MHARETSRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61093-23-0 "CAS Registry Number" xref: Beilstein:9696190 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:58805 is_a: CHEBI:61295 is_a: CHEBI:47037 [Term] id: CHEBI:61296 name: adenyl ribonucleotide def: "A purine riboncleotide where adenine is the purine." [] synonym: "adenine ribonucleotide" RELATED [SUBMITTER:] is_a: CHEBI:26400 is_a: CHEBI:61293 [Term] id: CHEBI:22256 name: adenosine phosphate synonym: "adenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 is_a: CHEBI:22260 is_a: CHEBI:61296 [Term] id: CHEBI:22251 name: adenosine bisphosphate synonym: "adenosine bisphosphates" RELATED [ChEBI:] is_a: CHEBI:22256 is_a: CHEBI:61078 is_a: CHEBI:61079 [Term] id: CHEBI:28355 name: adenosine 2',5'-bisphosphate alt_id: CHEBI:2473 alt_id: CHEBI:22238 is_a: CHEBI:22251 [Term] id: CHEBI:17985 name: adenosine 3',5'-bismonophosphate alt_id: CHEBI:13735 alt_id: CHEBI:2475 alt_id: CHEBI:22240 def: "An adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions." [] synonym: "adenosine 3',5'-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 3',5'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphoadenosine phosphate" RELATED [KEGG COMPOUND:] synonym: "PAP" RELATED [KEGG COMPOUND:] synonym: "3'-Phosphoadenylate" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenylate" RELATED [ChEBI:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:670694 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1053-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C00054 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58343 is_a: CHEBI:22251 [Term] id: CHEBI:28450 name: 3'-phosphoadenylyl selenate alt_id: CHEBI:19856 alt_id: CHEBI:1354 is_a: CHEBI:26628 relationship: has_functional_parent CHEBI:17985 [Term] id: CHEBI:37240 name: adenosine 3',5'-bisphosphate synonym: "adenosine 3',5'-bisphosphates" RELATED [ChEBI:] is_a: CHEBI:22251 [Term] id: CHEBI:37096 name: adenosine 5'-phosphate synonym: "adenosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:22256 [Term] id: CHEBI:16406 name: 5'-acylphosphoadenosine alt_id: CHEBI:1952 alt_id: CHEBI:12058 alt_id: CHEBI:20492 synonym: "5'-acylphosphoadenosines" RELATED [ChEBI:] relationship: is_conjugate_acid_of CHEBI:60043 is_a: CHEBI:37096 [Term] id: CHEBI:37666 name: 5'-acetylphosphoadenosine alt_id: CHEBI:2405 alt_id: CHEBI:1951 def: "A 5'-acylphosphoadenosine that has formula C12H16N5O8P." [] synonym: "5'-O-[acetoxy(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl adenylate" RELATED [KEGG COMPOUND:] synonym: "5'-Acetylphosphoadenosine" EXACT [KEGG COMPOUND:] synonym: "C12H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05993 "KEGG COMPOUND" is_a: CHEBI:16406 [Term] id: CHEBI:1955 name: 5'-benzoylphosphoadenosine is_a: CHEBI:16406 [Term] id: CHEBI:34897 name: adenosine 5'-(hexanoyl phosphate) is_a: CHEBI:37096 [Term] id: CHEBI:2485 name: adenylyl selenate def: "The 5'-selenonooxyphosphate ester of adenosine." [] synonym: "5'-adenylyl selenate" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-[hydroxy(selenonooxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine-5'-phosphoselenate" RELATED [KEGG COMPOUND:] synonym: "Adenylylselenate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O10PSe" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2545107 "PubMed citation" is_a: CHEBI:37096 relationship: has_part CHEBI:29923 [Term] id: CHEBI:47785 name: AMP-PNP def: "An adenosine 5'-phosphate that has formula C10H17N6O12P3." [] synonym: "5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Imino-ATP" RELATED [ChemIDplus:] synonym: "O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine" RELATED [ChEBI:] synonym: "adenyl-5'-yl imidodiphosphate" RELATED [ChEBI:] synonym: "AMPPNP" RELATED [ChEBI:] synonym: "Adenylyl imidodiphosphate" RELATED [ChemIDplus:] synonym: "C10H17N6O12P3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVKSNHVPLWYQGJ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25612-73-1 "CAS Registry Number" xref: Beilstein:1064472 "Beilstein Registry Number" is_a: CHEBI:37096 [Term] id: CHEBI:60351 name: 3'-O-salicyl-AMP def: "An adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis." [] synonym: "2-hydroxybenzoyl-AMP" RELATED [SUBMITTER:] synonym: "3'-O-(2-hydroxybenzoyl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18N5O9P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-12(24)13(10(30-16)5-29-32(26,27)28)31-17(25)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,18,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYUNJPJOJLXAGY-XNIJJKJLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9831524 "PubMed citation" is_a: CHEBI:37096 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:40096 name: adenosine 5'-(hexahydrogen pentaphosphate) def: "A nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position." [] synonym: "5'-O-[hydroxy({hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}oxy)phosphoryl]adenosine" RELATED [IUPAC:] synonym: "ADENOSINE-5'-PENTAPHOSPHATE" RELATED [PDBeChem:] synonym: "adenosine 5'-pentaphosphate" RELATED [ChemIDplus:] synonym: "Pppppa" RELATED [ChemIDplus:] synonym: "5'-O-[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine" RELATED [PDBeChem:] synonym: "adenosine 5'-(hexahydrogen pentaphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N5O19P5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYJWVZZCMBUPSP-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14535-90-1 "CAS Registry Number" xref: Reaxys:77306 "Reaxys Registry Number" xref: CiteXplore:12121577 "PubMed citation" xref: Reaxys:14535-90-1 "CAS Registry Number" xref: MetaCyc:CPD-11561 "MetaCyc" xref: PDBeChem:5FA "PDBeChem" is_a: CHEBI:37096 is_a: CHEBI:37102 relationship: is_conjugate_acid_of CHEBI:63813 [Term] id: CHEBI:37097 name: adenosine 3'-phosphate synonym: "adenosine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:22256 [Term] id: CHEBI:26446 name: pyrimidine ribonucleotide synonym: "pyrimidine ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26441 is_a: CHEBI:26561 [Term] id: CHEBI:37018 name: pyrimidine ribonucleoside 3'-monophosphate synonym: "pyrimidine ribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26443 is_a: CHEBI:26446 is_a: CHEBI:37009 [Term] id: CHEBI:28895 name: 3'-UMP alt_id: CHEBI:27229 alt_id: CHEBI:556513 alt_id: CHEBI:46259 alt_id: CHEBI:1361 def: "A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase." [] synonym: "3'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "3'-UMP" EXACT [KEGG COMPOUND:] synonym: "Uridine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOGRQMPFHUHIGU-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C01368 "KEGG COMPOUND" is_a: CHEBI:37018 relationship: is_conjugate_acid_of CHEBI:60784 is_a: CHEBI:27237 [Term] id: CHEBI:53013 name: 3'-CMP alt_id: CHEBI:41615 alt_id: CHEBI:41345 alt_id: CHEBI:1335 alt_id: CHEBI:28929 alt_id: CHEBI:23517 def: "A cytidine 3'-phosphate compound with a monophosphate group at the 3'-position." [] synonym: "CYTIDINE-3'-MONOPHOSPHATE" RELATED [PDB:] synonym: "3'-Cytidylic acid" RELATED [ChemIDplus:] synonym: "3'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 3'-monophosphate" RELATED [ChemIDplus:] synonym: "Cytidine-3'-Monophosphate" RELATED [DrugBank:] synonym: "3'-CMP" EXACT [KEGG COMPOUND:] synonym: "Cytidine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOOOPKANIPLQPU-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:530604 "ChEMBL COMPOUND" xref: Beilstein:46971 "Beilstein Registry Number" xref: DrugBank:DB01961 "DrugBank" xref: ChemIDplus:84-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C05822 "KEGG COMPOUND" xref: KEGG COMPOUND:63-37-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:60875 is_a: CHEBI:23518 is_a: CHEBI:37018 [Term] id: CHEBI:39457 name: pyrimidine ribonucleoside 5'-monophosphate alt_id: CHEBI:37019 alt_id: CHEBI:13682 alt_id: CHEBI:8677 synonym: "pyrimidine ribonucleoside 5'-phosphate" RELATED [ChEBI:] synonym: "pyrimidine ribonucleoside 5'-monophosphates" RELATED [ChEBI:] synonym: "pyrimidine 5'-nucleotide" RELATED [UniProt:] synonym: "Pyrimidine 5'-nucleotide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03536 "KEGG COMPOUND" is_a: CHEBI:26443 is_a: CHEBI:26446 is_a: CHEBI:37010 [Term] id: CHEBI:42261 name: 2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 is_a: CHEBI:24780 is_a: CHEBI:27232 [Term] id: CHEBI:45271 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:39457 [Term] id: CHEBI:44352 name: 5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 [Term] id: CHEBI:44437 name: 2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 [Term] id: CHEBI:41150 name: 6-oxouridine 5'-phosphate def: "A pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP." [] synonym: "6-oxouridine 5'-(dihydrogen phosphate)" RELATED [PDBeChem:] synonym: "5,6-dihydro-6-oxouridine 5'-phosphate" RELATED [ChEBI:] synonym: "6-oxouridine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydro-6-oxouridine 5'-monophosphate" RELATED [ChEBI:] synonym: "1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID" RELATED [PDBeChem:] synonym: "C9H13N2O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AODYJUNLDJOADV-YXZULKJRSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB03668 "DrugBank" xref: CiteXplore:17125260 "PubMed citation" xref: Reaxys:10712740 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16695 relationship: has_functional_parent CHEBI:16294 is_a: CHEBI:39457 [Term] id: CHEBI:63549 name: TMP synonym: "Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWHDMPTQKSDTL-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39457 relationship: is_conjugate_acid_of CHEBI:63528 [Term] id: CHEBI:28687 name: 2,4-dioxotetrahydropyrimidine D-ribonucleotide alt_id: CHEBI:19361 alt_id: CHEBI:922 is_a: CHEBI:39457 [Term] id: CHEBI:15842 name: orotidine 5'-(dihydrogen phosphate) alt_id: CHEBI:14699 alt_id: CHEBI:7788 alt_id: CHEBI:25723 def: "A pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase." [] synonym: "2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxy-5'-uridylic acid" RELATED [ChEBI:] synonym: "Orotidylic acid" RELATED [KEGG COMPOUND:] synonym: "Orotidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H13N2O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:781309 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2149-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01103 "KEGG COMPOUND" is_a: CHEBI:39457 relationship: is_conjugate_acid_of CHEBI:57538 [Term] id: CHEBI:17361 name: CMP alt_id: CHEBI:3275 alt_id: CHEBI:41319 alt_id: CHEBI:41312 alt_id: CHEBI:23520 alt_id: CHEBI:13274 alt_id: CHEBI:41691 alt_id: CHEBI:47362 alt_id: CHEBI:41666 alt_id: CHEBI:48799 def: "A cytidine 5'-phosphate that has formula C9H14N3O8P." [] synonym: "5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP" EXACT [KEGG COMPOUND:] synonym: "Cytidylic acid" RELATED [KEGG COMPOUND:] synonym: "Cytidine-5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-monophosphate" RELATED [ChEBI:] synonym: "cytidylate" RELATED [ChEBI:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IERHLVCPSMICTF-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:217467 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00055 "KEGG COMPOUND" xref: KEGG COMPOUND:84-52-6 "CAS Registry Number" is_a: CHEBI:39457 relationship: is_conjugate_acid_of CHEBI:60377 is_a: CHEBI:23521 [Term] id: CHEBI:20878 name: CMP-sugar def: "A pyrimidine nucleotide-sugar having CMP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] synonym: "CMP-sugar" EXACT [ChEBI:] synonym: "CMP-sugars" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17361 is_a: CHEBI:61109 [Term] id: CHEBI:18014 name: CMP-3-deoxy-D-manno-octulosonic acid alt_id: CHEBI:13275 alt_id: CHEBI:20874 alt_id: CHEBI:3277 def: "A CMP-sugar having 3-deoxy-D-manno-octulosonic acid as the sugar component." [] synonym: "cytidine 5'-[(3-deoxy-alpha-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP-KDO" RELATED [KEGG COMPOUND:] synonym: "CMP-3-deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:] synonym: "C17H26N3O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWJKULNWGRYAS-XKKDATLGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04121 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:59825 is_a: CHEBI:20878 [Term] id: CHEBI:16788 name: CMP-N-acyl-beta-neuraminic acid alt_id: CHEBI:20876 alt_id: CHEBI:3279 alt_id: CHEBI:13277 synonym: "CMP-N-acylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-N-acylneuraminate" RELATED [UniProt:] synonym: "C19H28N4O16PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01064 "KEGG COMPOUND" is_a: CHEBI:20878 [Term] id: CHEBI:16556 name: CMP-N-acetyl-beta-neuraminic acid alt_id: CHEBI:13279 alt_id: CHEBI:59434 alt_id: CHEBI:20875 alt_id: CHEBI:3278 alt_id: CHEBI:13276 alt_id: CHEBI:44441 def: "A nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains" [] synonym: "CMP-sialic acid" RELATED [ChEBI:] synonym: "cytidine monophosphate N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP-beta-Neu5Ac" RELATED [IUPAC:] synonym: "CMP-N-acetylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID" RELATED [PDBeChem:] synonym: "C20H31N4O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4224251 "Beilstein Registry Number" xref: ChemIDplus:3063-71-6 "CAS Registry Number" xref: KEGG COMPOUND:3063-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C00128 "KEGG COMPOUND" xref: PDBeChem:NCC "PDBeChem" relationship: has_functional_parent CHEBI:45744 relationship: is_conjugate_acid_of CHEBI:57812 is_a: CHEBI:16788 [Term] id: CHEBI:18098 name: CMP-N-glycoloyl-beta-neuraminic acid alt_id: CHEBI:13280 alt_id: CHEBI:13278 alt_id: CHEBI:20877 alt_id: CHEBI:3280 def: "A CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl." [] synonym: "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP-N-glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-NeuNGc" RELATED [KEGG COMPOUND:] synonym: "CMP-N-glycoloylneuraminate" RELATED [KEGG COMPOUND:] synonym: "C20H31N4O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOEWKBQADMRCLO-UIUGZIMDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7789465 "Beilstein Registry Number" xref: KEGG COMPOUND:C03691 "KEGG COMPOUND" is_a: CHEBI:16788 relationship: is_conjugate_acid_of CHEBI:58376 [Term] id: CHEBI:63778 name: CMP-pseudaminic acid def: "A CMP-sugar having pseudaminic acid as the sugar component." [] synonym: "cytidine 5'-[(5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonyl) hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34N5O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTZJKGIMUFZFBV-STPXTTIVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20878 relationship: is_conjugate_acid_of CHEBI:63680 relationship: has_functional_parent CHEBI:63281 [Term] id: CHEBI:50308 name: CMP residue alt_id: CHEBI:41373 alt_id: CHEBI:41265 synonym: "-C-" RELATED [CBN:] synonym: "5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:] xref: PDBeChem:C25 "PDBeChem" relationship: is_substituent_group_from CHEBI:17361 is_a: CHEBI:50299 [Term] id: CHEBI:53103 name: CMP 5'-end residue def: "The 5'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17361 [Term] id: CHEBI:53116 name: CMP 3'-end residue def: "The 3'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17361 [Term] id: CHEBI:16695 name: UMP alt_id: CHEBI:27231 alt_id: CHEBI:47721 alt_id: CHEBI:13508 alt_id: CHEBI:9849 alt_id: CHEBI:13509 alt_id: CHEBI:46362 alt_id: CHEBI:46382 def: "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase." [] synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-UMP" RELATED [ChemIDplus:] synonym: "uridine 5'-phosphate" RELATED [ChemIDplus:] synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "pU" RELATED [CBN:] synonym: "uridylate" RELATED [ChEBI:] synonym: "UMP" EXACT [KEGG COMPOUND:] synonym: "Uridylic acid" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'Uridylic acid" RELATED [KEGG COMPOUND:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:457176 "ChEMBL COMPOUND" xref: Beilstein:47486 "Beilstein Registry Number" xref: Gmelin:310455 "Gmelin Registry Number" xref: ChemIDplus:58-97-9 "CAS Registry Number" xref: PDBeChem:UrF10 "PDBeChem" xref: KEGG COMPOUND:58-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C00105 "KEGG COMPOUND" xref: PDBeChem:U5PrF10 "PDBeChem" is_a: CHEBI:27232 is_a: CHEBI:39457 relationship: is_conjugate_acid_of CHEBI:57865 [Term] id: CHEBI:46470 name: UMP residue alt_id: CHEBI:46347 synonym: "5'-uridylic acid residue" RELATED [ChEBI:] synonym: "-U-" RELATED [CBN:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:] xref: PDBeChem:U25 "PDBeChem" relationship: is_substituent_group_from CHEBI:16695 is_a: CHEBI:50299 [Term] id: CHEBI:53105 name: UMP 5'-end residue def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16695 [Term] id: CHEBI:53120 name: UMP 3'-end residue def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16695 [Term] id: CHEBI:37039 name: pyrimidine ribonucleoside 5'-diphosphate synonym: "pyrimidine ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26442 is_a: CHEBI:26446 is_a: CHEBI:37075 [Term] id: CHEBI:17239 name: CDP alt_id: CHEBI:13254 alt_id: CHEBI:23519 alt_id: CHEBI:3260 alt_id: CHEBI:41451 def: "A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase." [] synonym: "5'-CDP" RELATED [ChemIDplus:] synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 5'-diphosphoric acid" RELATED [ChemIDplus:] synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "Cytidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "Cytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "CDP" EXACT [KEGG COMPOUND:] synonym: "CYTIDINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H15N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63-38-7 "CAS Registry Number" xref: ChEMBL:457141 "ChEMBL COMPOUND" xref: KEGG COMPOUND:63-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00112 "KEGG COMPOUND" xref: PDBeChem:CDF "PDBeChem" is_a: CHEBI:37039 relationship: is_conjugate_acid_of CHEBI:58069 is_a: CHEBI:23521 [Term] id: CHEBI:20873 name: CDP-sugar def: "A pyrimidine nucleotide-sugar having CDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] synonym: "CDP-sugar" EXACT [ChEBI:] synonym: "CDP-sugars" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17239 is_a: CHEBI:61109 [Term] id: CHEBI:17259 name: CDP-3,6-dideoxy-D-mannose alt_id: CHEBI:20861 alt_id: CHEBI:3262 alt_id: CHEBI:13260 def: "A CDP-sugar in which the sugar component is 3,6-dideoxy-D-mannose." [] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [KEGG COMPOUND:] synonym: "CDPtyvelose" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-AFDCTPMMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03599 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58078 is_a: CHEBI:20873 [Term] id: CHEBI:16049 name: CDP-abequose alt_id: CHEBI:3266 alt_id: CHEBI:20865 alt_id: CHEBI:13266 def: "A CDP-sugar having abequose as the sugar component." [] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDPabequose" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-RIGMPVOTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01788 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57619 is_a: CHEBI:20873 [Term] id: CHEBI:28942 name: CDP-glucose alt_id: CHEBI:3271 alt_id: CHEBI:20870 alt_id: CHEBI:13264 is_a: CHEBI:20873 [Term] id: CHEBI:35242 name: CDP-D-glucose def: "A CDP-glucose that has formula C15H25N3O16P2." [] synonym: "cytidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPHZDRCVSLMCF-RDKQLNKOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28942 relationship: is_conjugate_acid_of CHEBI:58660 [Term] id: CHEBI:17338 name: CDP-3,6-dideoxy-D-glucose alt_id: CHEBI:13259 alt_id: CHEBI:20860 alt_id: CHEBI:3261 def: "A CDP-sugar that has formula C15H25N3O14P2." [] synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "CDPparatose" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-WRAWDCBKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03598 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 relationship: is_conjugate_acid_of CHEBI:58110 is_a: CHEBI:20873 [Term] id: CHEBI:17817 name: CDP-4-dehydro-3,6-dideoxy-D-glucose alt_id: CHEBI:13261 alt_id: CHEBI:3263 alt_id: CHEBI:20862 def: "A CDP-glucose that has formula C15H23N3O14P2." [] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C15H23N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATWFRMXXZBEPM-DJVIQRSOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 relationship: is_conjugate_acid_of CHEBI:58283 is_a: CHEBI:28942 [Term] id: CHEBI:17494 name: CDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:20863 alt_id: CHEBI:3264 alt_id: CHEBI:13262 def: "A CDP-sugar that has formula C15H23N3O15P2." [] synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C15H23N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUBYMNIINUUJLL-JOCQNMFKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01219 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 relationship: is_conjugate_acid_of CHEBI:58166 is_a: CHEBI:20873 [Term] id: CHEBI:62566 name: CDP-1L-myo-inositol def: "A nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage." [] synonym: "CDP-3D-myo-inositol" RELATED [ChEBI:] synonym: "5'-O-{hydroxy[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]phosphoryl}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWZKVMBRYZSGFS-WRUQXNMMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17526717 "PubMed citation" xref: MetaCyc:CPD-12855 "MetaCyc" is_a: CHEBI:47784 relationship: has_functional_parent CHEBI:17239 relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:62573 [Term] id: CHEBI:17659 name: UDP alt_id: CHEBI:13445 alt_id: CHEBI:27230 alt_id: CHEBI:46402 alt_id: CHEBI:9802 def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H14N2O12P2." [] synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate" RELATED [ChemIDplus:] synonym: "Uridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "UDP" EXACT [KEGG COMPOUND:] synonym: "C9H14N2O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-98-0 "CAS Registry Number" xref: ChEMBL:317096 "ChEMBL COMPOUND" xref: Beilstein:64707 "Beilstein Registry Number" xref: KEGG GLYCAN:G10619 "KEGG GLYCAN" xref: Wikipedia:Uridine_Diphosphate "Wikipedia" xref: KEGG COMPOUND:C00015 "KEGG COMPOUND" xref: KEGG COMPOUND:58-98-0 "CAS Registry Number" is_a: CHEBI:27232 is_a: CHEBI:37039 relationship: is_conjugate_acid_of CHEBI:58223 [Term] id: CHEBI:17297 name: UDP-sugar alt_id: CHEBI:22135 alt_id: CHEBI:13500 alt_id: CHEBI:9840 def: "A pyrimidine nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] synonym: "UDP-sugars" RELATED [ChEBI:] synonym: "UDP-sugar" EXACT [UniProt:] synonym: "UDP-sugar" EXACT [KEGG COMPOUND:] synonym: "C9H13N2O12P2R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C05227 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17659 is_a: CHEBI:61109 is_a: CHEBI:25609 [Term] id: CHEBI:35451 name: UDP-D-mannose def: "A UDP-sugar that has formula C15H24N2O17P2." [] synonym: "Udp mannose" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate mannose" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N2O17P2" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-BHARQNLVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16375-64-7 "CAS Registry Number" is_a: CHEBI:17297 [Term] id: CHEBI:47028 name: UDP-beta-L-threo-pentopyranos-4-ulose def: "A UDP-sugar that has formula C14H20N2O16P2." [] synonym: "uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)" RELATED [ChEBI:] synonym: "UDP-4''-ketopentose" RELATED [KEGG COMPOUND:] synonym: "UDP-L-Ara4O" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URJZIQLTPCJVMW-QNSCKLTRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16155 "KEGG COMPOUND" is_a: CHEBI:17297 relationship: is_conjugate_acid_of CHEBI:58710 [Term] id: CHEBI:17200 name: UDP-alpha-D-glucuronic acid alt_id: CHEBI:22104 alt_id: CHEBI:46309 alt_id: CHEBI:13489 alt_id: CHEBI:9846 alt_id: CHEBI:13506 def: "A UDP-sugar having alpha-D-glucuronic acid as the sugar component." [] synonym: "uridine diphosphate glucuronic acid" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" RELATED [PDBeChem:] synonym: "UDP-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDP-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDPglucuronate" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:477495 "ChEMBL COMPOUND" xref: Beilstein:78881 "Beilstein Registry Number" xref: ChemIDplus:2616-64-0 "CAS Registry Number" xref: PDBeChem:UGA "PDBeChem" xref: KEGG COMPOUND:C00167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42717 is_a: CHEBI:17297 relationship: is_conjugate_acid_of CHEBI:58052 [Term] id: CHEBI:48402 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid def: "A UDP-sugar that has formula C19H28N4O18P2." [] synonym: "UDP-alpha-D-GlcNAc3NAcA" RELATED [JCBN:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-LTMKHLKMSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17200 relationship: is_conjugate_acid_of CHEBI:58745 is_a: CHEBI:17297 [Term] id: CHEBI:48404 name: UDP-alpha-D-mannuronic acid def: "A UDP-sugar having alpha-D-mannuronic acid as the sugar component." [] synonym: "uridine 5'-[3-(alpha-D-mannopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-PCMFUMOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17297 [Term] id: CHEBI:48403 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid def: "A UDP-sugar that has formula C19H28N4O18P2." [] synonym: "UDP-alpha-D-ManNAc3NAcA" RELATED [IUPAC:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-ZVWGYSLJSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:48404 relationship: is_conjugate_acid_of CHEBI:58746 is_a: CHEBI:17297 [Term] id: CHEBI:16553 name: UDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:22097 alt_id: CHEBI:13451 alt_id: CHEBI:9809 def: "A UDP-sugar that has formula C15H22N2O16P2." [] synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-4-oxo-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-4-keto-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C15H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDWGQQADOIMFOI-JOCQNMFKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04089 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 relationship: is_conjugate_acid_of CHEBI:57810 is_a: CHEBI:17297 [Term] id: CHEBI:16650 name: UDP-N-acetyl-D-galactosamine alt_id: CHEBI:9820 alt_id: CHEBI:13455 alt_id: CHEBI:22112 alt_id: CHEBI:13470 def: "A UDP-sugar having N-acetyl-D-galactosamine as the sugar component." [] synonym: "Uridine diphosphate N-acetylgalactosamine" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-LDDHHVEYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7277-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22099 relationship: is_conjugate_acid_of CHEBI:57847 is_a: CHEBI:17297 [Term] id: CHEBI:61460 name: UDP-beta-L-arabinofuranose def: "A UDP-sugar having beta-L-arabinose as the sugar component." [] synonym: "uridine 5'-diphospho-beta-L-arabinofuranose" RELATED [ChEBI:] synonym: "UDP-beta-L-Araf" RELATED [ChEBI:] synonym: "uridine 5'-[3-(L-arabinofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O16P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNZSCRNMXQWNR-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20149347 "PubMed citation" xref: ChEMBL:573947 "ChEMBL COMPOUND" xref: CiteXplore:20057139 "PubMed citation" xref: CiteXplore:17182701 "PubMed citation" xref: Reaxys:8884933 "Reaxys Registry Number" xref: MetaCyc:CPD-12511 "MetaCyc" is_a: CHEBI:17297 relationship: is_conjugate_acid_of CHEBI:61463 [Term] id: CHEBI:62411 name: UDP-2-acetamido-2,6-dideoxy-beta-L-talose def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-talose as the amino sugar component." [] synonym: "UDP-L-PneNAc" RELATED [ChEBI:] synonym: "UDP-N-acetyl-6-deoxy-beta-L-talosamine" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INJACODUUNZJCO-GOGQOHCTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15778500 "PubMed citation" is_a: CHEBI:17297 relationship: is_conjugate_acid_of CHEBI:62372 [Term] id: CHEBI:27988 name: UDP-2-deoxyglucose alt_id: CHEBI:22094 alt_id: CHEBI:9806 def: "A UDP-sugar having 2-deoxyglucose as the sugar component." [] synonym: "uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "UDP-2-deoxyglucose" EXACT [ChEBI:] synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEJLHDUXDMCALH-SELJRJPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01009 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 is_a: CHEBI:17297 [Term] id: CHEBI:63061 name: UDP-rhamnose def: "A UDP-sugar in which the sugar component is rhamnose." [] synonym: "C15H24N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRDCJEIZVLVWNC-MJIHKOFYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17297 relationship: is_conjugate_base_of CHEBI:60981 [Term] id: CHEBI:17454 name: UDP-L-rhamnose alt_id: CHEBI:9816 alt_id: CHEBI:13493 alt_id: CHEBI:22108 def: "A UDP-rhamnose that has formula C15H24N2O16P2." [] synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(L-rhamnopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-rhamnose" EXACT [KEGG COMPOUND:] synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRDCJEIZVLVWNC-BHELSUTKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02199 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58153 is_a: CHEBI:63061 is_a: CHEBI:17297 [Term] id: CHEBI:15933 name: UDP-D-apiose alt_id: CHEBI:13502 alt_id: CHEBI:9842 alt_id: CHEBI:22132 def: "A UDP-sugar having D-apiose as the sugar portion." [] synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-apiose" EXACT [KEGG COMPOUND:] synonym: "UDPapiose" RELATED [KEGG COMPOUND:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVORCSTSYHSPN-NJYNAKMISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01623 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57572 is_a: CHEBI:17297 [Term] id: CHEBI:18307 name: UDP-D-galactose alt_id: CHEBI:13487 alt_id: CHEBI:13495 alt_id: CHEBI:22100 alt_id: CHEBI:9811 def: "A UDP-sugar that has formula C15H24N2O17P2." [] synonym: "Udp galactose" RELATED [ChemIDplus:] synonym: "Uridine diphosphogalactose" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate galactose" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine pyrophosphogalactose" RELATED [ChemIDplus:] synonym: "Uridinediphosphogalactose" RELATED [ChemIDplus:] synonym: "Udpgal" RELATED [ChemIDplus:] synonym: "UDPgalactose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galactopyranose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-LNYDKVEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2956-16-3 "CAS Registry Number" xref: Beilstein:773447 "Beilstein Registry Number" xref: KEGG COMPOUND:C00052 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58439 is_a: CHEBI:17297 [Term] id: CHEBI:18251 name: UDP-D-galactofuranose alt_id: CHEBI:9839 alt_id: CHEBI:22098 alt_id: CHEBI:13486 def: "A UDP-D-galactose that has formula C15H24N2O17P2." [] synonym: "uridine 5'-[3-(D-galactofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-galacto-1,4-furanose" RELATED [KEGG COMPOUND:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLQOXLUCGXKHS-MKTQLATLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03733 "KEGG COMPOUND" is_a: CHEBI:18307 relationship: is_conjugate_acid_of CHEBI:58423 [Term] id: CHEBI:18066 name: UDP-D-glucose alt_id: CHEBI:9845 alt_id: CHEBI:13505 alt_id: CHEBI:13498 alt_id: CHEBI:9895 alt_id: CHEBI:22103 alt_id: CHEBI:27234 def: "A UDP-sugar having D-glucose as the sugar component." [] synonym: "uridinediphosphoglucose" RELATED [JCBN:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "UDP-Glc" RELATED [JCBN:] synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate glucose" RELATED [KEGG COMPOUND:] synonym: "UDPglucose" RELATED [KEGG COMPOUND:] synonym: "UDP-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-RDKQLNKOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:133-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C00029 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58367 is_a: CHEBI:17297 [Term] id: CHEBI:52249 name: UDP-alpha-D-glucose def: "The alpha-anomer of UDP-alpha-D-glucose." [] synonym: "uridine 5'-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N2O17P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-JZMIEXBBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00029 "KEGG COMPOUND" is_a: CHEBI:18066 relationship: is_conjugate_acid_of CHEBI:58885 [Term] id: CHEBI:16082 name: UDP-alpha-D-xylose alt_id: CHEBI:22105 alt_id: CHEBI:13490 alt_id: CHEBI:46260 alt_id: CHEBI:9813 def: "A UDP-sugar having alpha-xylose as the sugar component." [] synonym: "Udp xylose" RELATED [ChemIDplus:] synonym: "UDP-xylose" RELATED [ChEBI:] synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate xylose" RELATED [ChemIDplus:] synonym: "UDP-D-xylose" RELATED [KEGG COMPOUND:] synonym: "UDPxylose" RELATED [KEGG COMPOUND:] synonym: "UDP-alpha-D-xylose" EXACT [KEGG COMPOUND:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-OCIMBMBZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3616-06-6 "CAS Registry Number" xref: Reaxys:101812 "Reaxys Registry Number" xref: KEGG COMPOUND:C00190 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57632 is_a: CHEBI:17297 [Term] id: CHEBI:17983 name: UDP-L-arabinose alt_id: CHEBI:9814 alt_id: CHEBI:22106 alt_id: CHEBI:13491 def: "A UDP-sugar having L-arabinose as the sugar component." [] synonym: "uridine 5'-diphospho-L-arabinopyranose" RELATED [ChEBI:] synonym: "uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-OKQNPRBNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00935 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58341 is_a: CHEBI:17297 [Term] id: CHEBI:61455 name: UDP-beta-L-arabinopyranose def: "A UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre." [] synonym: "UDP-beta-L-arabinose" RELATED [ChEBI:] synonym: "uridine 5'-[3-(beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-beta-L-Arap" RELATED [ChEBI:] synonym: "uridine 5'-diphospho-beta-L-arabinopyranose" RELATED [ChEBI:] synonym: "C14H22N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20149347 "PubMed citation" xref: CiteXplore:20057139 "PubMed citation" xref: Reaxys:101813 "Reaxys Registry Number" xref: CiteXplore:17182701 "PubMed citation" xref: MetaCyc:CPD-12513 "MetaCyc" is_a: CHEBI:17983 relationship: is_conjugate_acid_of CHEBI:61457 [Term] id: CHEBI:35262 name: UDP-amino sugar synonym: "UDP-amino sugars" RELATED [ChEBI:] synonym: "UDP-amino sugar" EXACT [ChEBI:] is_a: CHEBI:17297 is_a: CHEBI:28963 [Term] id: CHEBI:17867 name: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose alt_id: CHEBI:22093 alt_id: CHEBI:13449 alt_id: CHEBI:9805 def: "A UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose" RELATED [KEGG COMPOUND:] synonym: "C17H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-UZBREDNWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11567642 "Beilstein Registry Number" xref: KEGG COMPOUND:C04613 "KEGG COMPOUND" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:58302 [Term] id: CHEBI:16264 name: UDP-N-acetyl-alpha-D-glucosamine alt_id: CHEBI:13475 alt_id: CHEBI:13473 alt_id: CHEBI:13456 alt_id: CHEBI:9823 alt_id: CHEBI:22115 alt_id: CHEBI:13476 def: "A UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component." [] synonym: "UDP-GlcNAc" RELATED [KEGG GLYCAN:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C17H27N3O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10610 "KEGG GLYCAN" xref: ChEMBL:477502 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00043 "KEGG COMPOUND" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:57705 [Term] id: CHEBI:16287 name: UDP-N-acetyl-D-mannosamine alt_id: CHEBI:22116 alt_id: CHEBI:13457 alt_id: CHEBI:9824 alt_id: CHEBI:13474 def: "A UDP-amino sugar having N-acetyl-D-mannosamine as the amino sugar component." [] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-GURWZFJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01170 "KEGG COMPOUND" is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:57715 [Term] id: CHEBI:22119 name: UDP-N-acetylmannosaminouronic acid synonym: "UDP-N-acetylmannosaminouronates" RELATED [ChEBI:] is_a: CHEBI:35262 [Term] id: CHEBI:28581 name: UDP-N-acetyl-D-mannosaminouronic acid alt_id: CHEBI:22117 alt_id: CHEBI:9825 def: "A UDP-N-acetylmannosaminouronic acid that has formula C17H25N3O18P2." [] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-mannosaminouronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosaminuronic acid" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate" RELATED [KEGG COMPOUND:] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-XHUKORKBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06240 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58578 is_a: CHEBI:22119 [Term] id: CHEBI:17783 name: UDP-N-acetyl-beta-D-mannosaminouronic acid alt_id: CHEBI:9826 alt_id: CHEBI:22118 alt_id: CHEBI:13469 def: "A UDP-N-acetyl-D-mannosaminouronic acid that has formula C17H25N3O18P2." [] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-beta-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" RELATED [KEGG COMPOUND:] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-GWOJABOKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04427 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58268 is_a: CHEBI:28581 [Term] id: CHEBI:17882 name: UDP-N-acetylmuramic acid alt_id: CHEBI:13458 alt_id: CHEBI:9827 alt_id: CHEBI:13477 alt_id: CHEBI:22120 def: "A UDP-amino sugar that has formula C20H31N3O19P2." [] synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-MurNAc" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramic acid" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramate" RELATED [KEGG COMPOUND:] synonym: "C20H31N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQBRVZNDBBMBLJ-VZUUOWJQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01050 "KEGG COMPOUND" is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:58309 [Term] id: CHEBI:13497 name: UDP-glucosamine synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-glucosamine" EXACT [UniProt:] synonym: "UDPglucosamine" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02200 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:22102 name: UDP-D-glucosamine def: "A UDP-glucosamine that has formula C15H25N3O16P2." [] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYKLRRKFBPBYEI-VKMSGHKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:13497 [Term] id: CHEBI:17787 name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:9803 alt_id: CHEBI:13447 alt_id: CHEBI:22091 def: "A UDP-amino sugar that has formula C43H77N3O20P2." [] synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C43H77N3O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOJCFMYSTWNMQW-LNGUGUEYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04652 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:58271 is_a: CHEBI:35262 [Term] id: CHEBI:27392 name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:22095 alt_id: CHEBI:9807 def: "A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component." [] synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C29H51N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPNNOXCEDQJQS-NEYOZIGASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06022 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:58510 is_a: CHEBI:35262 [Term] id: CHEBI:16435 name: UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine alt_id: CHEBI:22110 alt_id: CHEBI:9818 alt_id: CHEBI:13467 alt_id: CHEBI:13466 def: "A derivative of UDP-D-glucosamine having acetyl and carboxyvinyl substituents at positions 2 and 3 respectively on the glucosamine ring." [] synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylglucosamine enol-pyruvic acid" RELATED [ChEBI:] synonym: "UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylglucosamine-3-O-pyruvateether" RELATED [KEGG COMPOUND:] synonym: "C20H29N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEGZZYPUNCJHKP-YBNLJDIKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:57771 is_a: CHEBI:13497 [Term] id: CHEBI:17222 name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine alt_id: CHEBI:13468 alt_id: CHEBI:22111 alt_id: CHEBI:9819 def: "A UDP-amino sugar that has formula C23H38N3O25P3." [] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[beta-D-galactopyranosyloxy(hydroxy)phosphoryl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "C23H38N3O25P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQKQKKAIMXCPIL-WBOHVKRLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04739 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:58060 is_a: CHEBI:35262 [Term] id: CHEBI:16549 name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose alt_id: CHEBI:9804 alt_id: CHEBI:22092 alt_id: CHEBI:13448 def: "A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose" RELATED [KEGG COMPOUND:] synonym: "C17H28N4O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-FMASKQBNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:57807 [Term] id: CHEBI:63273 name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose def: "A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose as the sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose" RELATED [KEGG COMPOUND:] synonym: "4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine" RELATED [ChEBI:] synonym: "C17H28N4O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-UINYWEPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16286454 "PubMed citation" xref: KEGG COMPOUND:C04630 "KEGG COMPOUND" is_a: CHEBI:16549 relationship: is_conjugate_acid_of CHEBI:63277 [Term] id: CHEBI:64362 name: UDP-N-acetyl-alpha-D-glucosamine 3-phosphate def: "A UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component." [] synonym: "UNAG-3P" RELATED [ChEBI:] synonym: "UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-3-O-phosphono-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28N3O20P3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVYJNPFVHQJJS-CFRASDGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21445328 "PubMed citation" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:22102 relationship: is_conjugate_acid_of CHEBI:64353 [Term] id: CHEBI:28131 name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine alt_id: CHEBI:9808 alt_id: CHEBI:22096 def: "A UDP-amino sugar that has formula C31H53N3O19P2." [] synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "C31H53N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-VCEDRBFZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04738 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:13497 relationship: is_conjugate_acid_of CHEBI:58551 is_a: CHEBI:35262 [Term] id: CHEBI:61440 name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine def: "A UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring." [] synonym: "uridine 5'-(3-{2-amino-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-beta-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H51N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPNNOXCEDQJQS-FPQDMJDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:13497 relationship: is_conjugate_acid_of CHEBI:61385 [Term] id: CHEBI:61537 name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine def: "A UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine as the amino sugar component." [] synonym: "Udp-3-hmaglc" RELATED [ChemIDplus:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-alpha-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Udp-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine" RELATED [ChemIDplus:] synonym: "C31H53N3O19P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-MPLCHSTDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108636-29-9 "CAS Registry Number" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:13497 relationship: is_conjugate_acid_of CHEBI:61494 [Term] id: CHEBI:16846 name: UDP-galactosamine alt_id: CHEBI:9843 alt_id: CHEBI:35263 alt_id: CHEBI:13503 synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDPgalactosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-galactosamine" EXACT [UniProt:] synonym: "C15H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02467 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:22099 name: UDP-D-galactosamine def: "A UDP-galactosamine that has formula C15H25N3O16P2." [] synonym: "Udp galactosamine" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphosphogalactosamine" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactosamine" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactosamine" RELATED [ChEBI:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYKLRRKFBPBYEI-KIARSPAKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17479-06-0 "CAS Registry Number" is_a: CHEBI:16846 [Term] id: CHEBI:47025 name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose def: "A UDP-amino sugar that has formula C14H23N3O15P2." [] synonym: "uridine 5'-[3-(4-amino-4-deoxy-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-beta-L-Ara4N" RELATED [ChEBI:] synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBAKYBSWHQNMQ-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:46993 is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:58708 [Term] id: CHEBI:47027 name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose def: "A UDP-amino sugar that has formula C15H23N3O16P2." [] synonym: "UDP-beta-L-Ara4FN" RELATED [ChEBI:] synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)" RELATED [KEGG COMPOUND:] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGYFHZBDXXNYAX-RTXATJJPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:47025 relationship: is_conjugate_acid_of CHEBI:58709 is_a: CHEBI:35262 [Term] id: CHEBI:52225 name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose def: "A UDP-amino sugar that has formula C17H25N3O16P2." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-QEEJMIEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:60101 [Term] id: CHEBI:52775 name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid def: "A UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component." [] synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronic acid] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:4178 relationship: is_conjugate_acid_of CHEBI:15886 relationship: is_conjugate_acid_of CHEBI:58900 [Term] id: CHEBI:65047 name: UDP-2-acetamido-2-deoxy-alpha-D-glucuronic acid def: "A UDP-2-acetamido-2-deoxy-D-glucuronic acid having alpha-configuration at the anomeric centre." [] synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyluronic acid] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-HHKCBAECSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9829804 "Reaxys Registry Number" is_a: CHEBI:52775 relationship: is_conjugate_acid_of CHEBI:65040 [Term] id: CHEBI:62407 name: UDP-N-acetyl-beta-L-fucosamine def: "A UDP-amino sugar having N-acetyl-beta-L-fucosamine as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactose" RELATED [ChEBI:] synonym: "UDP-L-FucpNAc" RELATED [ChEBI:] synonym: "UDP-L-FucNAc" RELATED [ChEBI:] synonym: "UDP-2-acetamido-2-deoxy-L-fucopyranose" RELATED [ChEBI:] synonym: "UDP-2-acetamido-2-deoxy-L-fucose" RELATED [ChEBI:] synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactopyranose" RELATED [ChEBI:] synonym: "C17H27N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INJACODUUNZJCO-NAGKVERXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18540063 "PubMed citation" xref: CiteXplore:12464616 "PubMed citation" xref: CiteXplore:15778500 "PubMed citation" is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:62241 [Term] id: CHEBI:62410 name: UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid def: "A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucopyranuronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-GlcNAc3NA" RELATED [ChEBI:] synonym: "C17H26N4O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAQYLXLCYIZBB-HHKCBAECSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20433200 "PubMed citation" xref: Reaxys:21154822 "Reaxys Registry Number" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:4178 relationship: is_conjugate_acid_of CHEBI:62245 [Term] id: CHEBI:62420 name: UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose" RELATED [ChEBI:] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-HZUXRPHDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16286454 "PubMed citation" xref: CiteXplore:15778500 "PubMed citation" is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:62375 [Term] id: CHEBI:62424 name: UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid def: "A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-ulosepyranuronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQYJGWJSECSVLP-AZKAKUJRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:4178 relationship: is_conjugate_acid_of CHEBI:62250 [Term] id: CHEBI:62428 name: UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-BFGNOKPYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15778500 "PubMed citation" is_a: CHEBI:35262 relationship: is_conjugate_acid_of CHEBI:62377 [Term] id: CHEBI:63389 name: UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(2-) def: "Dianion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate; major species at pH 7.3." [] synonym: "UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine" RELATED [UniProt:] synonym: "C17H26N4O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-NAGKVERXSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16286454 "PubMed citation" xref: SUBMITTER:16421095 "PubMed citation" is_a: CHEBI:35262 relationship: is_conjugate_base_of CHEBI:63420 [Term] id: CHEBI:63420 name: UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine def: "A UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component." [] synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-beta-L-altropyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28N4O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-NAGKVERXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16286454 "PubMed citation" xref: CiteXplore:16421095 "PubMed citation" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:63421 relationship: is_conjugate_acid_of CHEBI:63389 [Term] id: CHEBI:63422 name: UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose def: "A UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component." [] synonym: "uridine 5'-[3-(2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30N4O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCAODEOZHCZEBC-SXTUWYCGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16728396 "PubMed citation" xref: CiteXplore:16751642 "PubMed citation" is_a: CHEBI:35262 relationship: has_functional_parent CHEBI:63283 relationship: is_conjugate_acid_of CHEBI:63417 [Term] id: CHEBI:13488 name: UDP-D-galacturonic acid synonym: "uridine 5'-[3-(D-galacturonosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O18P2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:17297 [Term] id: CHEBI:16085 name: UDP-alpha-D-galacturonic acid alt_id: CHEBI:22101 alt_id: CHEBI:9812 def: "A UDP-D-galacturonic acid that has formula C15H22N2O18P2." [] synonym: "uridine 5'-(alpha-D-galactopyranosyluronic acid pyrophosphate)" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDPgalacturonate" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50722-58-2 "CAS Registry Number" xref: KEGG COMPOUND:C00617 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:13488 relationship: is_conjugate_acid_of CHEBI:57635 [Term] id: CHEBI:61377 name: TDP def: "A pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil." [] synonym: "ribosylthymine 5'-diphosphate" RELATED [ChEBI:] synonym: "ribosylthymidine 5'-diphosphate" RELATED [ChEBI:] synonym: "5'-rTDP" RELATED [ChEBI:] synonym: "5' rTDP" RELATED [ChEBI:] synonym: "5'-ribosylthymidylate diphosphate" RELATED [ChEBI:] synonym: "rTDP" RELATED [SUBMITTER:] synonym: "5-methyluridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ribosylthymine diphosphate" RELATED [ChEBI:] synonym: "ribosylthymidine diphosphate" RELATED [ChEBI:] synonym: "5-methyl-O(5')-trihydroxydiphosphoryluridine" RELATED [ChEBI:] synonym: "ribothymidine 5'-diphosphate" RELATED [ChEBI:] synonym: "C10H16N2O12P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYDYNVMCEGXBEM-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30821 is_a: CHEBI:37039 relationship: is_conjugate_acid_of CHEBI:61417 [Term] id: CHEBI:37044 name: pyrimidine ribonucleoside 5'-triphosphate synonym: "pyrimidine ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26444 is_a: CHEBI:26446 is_a: CHEBI:37076 [Term] id: CHEBI:17677 name: CTP alt_id: CHEBI:23522 alt_id: CHEBI:13286 alt_id: CHEBI:3285 alt_id: CHEBI:41675 def: "A pyrimidine ribonucleoside 5'-triphosphate that has formula C9H16N3O14P3." [] synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-CTP" RELATED [ChemIDplus:] synonym: "H4ctp" RELATED [ChEBI:] synonym: "CTP" EXACT [KEGG COMPOUND:] synonym: "Cytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "C9H16N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:71190 "Beilstein Registry Number" xref: Gmelin:723598 "Gmelin Registry Number" xref: ChEMBL:472711 "ChEMBL COMPOUND" xref: ChemIDplus:65-47-4 "CAS Registry Number" xref: KEGG COMPOUND:65-47-4 "CAS Registry Number" xref: KEGG COMPOUND:C00063 "KEGG COMPOUND" xref: PDBeChem:CTP "PDBeChem" is_a: CHEBI:37044 relationship: is_conjugate_acid_of CHEBI:37563 relationship: is_conjugate_acid_of CHEBI:58231 is_a: CHEBI:23521 [Term] id: CHEBI:62909 name: ethyl-CTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol." [] synonym: "gamma-monoethyl cytidine triphosphate" RELATED [ChEBI:] synonym: "cytidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoethyl cytidine-triphosphate" RELATED [ChEBI:] synonym: "gamma-ethyl cytidine triphosphate" RELATED [ChEBI:] synonym: "ethyl cytidine triphosphate" RELATED [ChEBI:] synonym: "C11H20N3O14P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N3O14P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,12,13,17)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWMMQSSHWFJGEI-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16236 relationship: has_functional_parent CHEBI:17677 [Term] id: CHEBI:15713 name: UTP alt_id: CHEBI:27233 alt_id: CHEBI:13510 alt_id: CHEBI:9850 def: "A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase." [] synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4utp" RELATED [ChEBI:] synonym: "5'-UTP" RELATED [ChemIDplus:] synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "Uridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "UTP" EXACT [KEGG COMPOUND:] synonym: "C9H15N2O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:307896 "Gmelin Registry Number" xref: ChEMBL:316457 "ChEMBL COMPOUND" xref: Beilstein:71520 "Beilstein Registry Number" xref: ChemIDplus:63-39-8 "CAS Registry Number" xref: KEGG COMPOUND:63-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C00075 "KEGG COMPOUND" is_a: CHEBI:37044 is_a: CHEBI:27232 relationship: is_conjugate_acid_of CHEBI:46398 relationship: is_conjugate_acid_of CHEBI:57481 [Term] id: CHEBI:62893 name: allyl-UTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol." [] synonym: "allyl uridine-triphosphate" RELATED [ChEBI:] synonym: "uridine 5'-(P(3)-prop-2-en-1-yl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N2O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N2O15P3/c1-2-5-25-30(19,20)28-32(23,24)29-31(21,22)26-6-7-9(16)10(17)11(27-7)14-4-3-8(15)13-12(14)18/h2-4,7,9-11,16-17H,1,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,13,15,18)/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJDYOFGDCPDIN-QCNRFFRDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14952027 "Reaxys Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16605 relationship: has_functional_parent CHEBI:15713 [Term] id: CHEBI:62895 name: crotyl-UTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol." [] synonym: "uridine 5'-(P(3)-but-2-en-1-yl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "crotyl uridine-triphosphate" RELATED [ChEBI:] synonym: "C13H21N2O15P3" RELATED FORMULA [ChEBI:] synonym: "CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N2O15P3/c1-2-3-6-26-31(20,21)29-33(24,25)30-32(22,23)27-7-8-10(17)11(18)12(28-8)15-5-4-9(16)14-13(15)19/h2-5,8,10-12,17-18H,6-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,14,16,19)/t8-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSFLDOXLZXPDOB-HJQYOEGKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:15713 relationship: has_functional_parent CHEBI:62891 [Term] id: CHEBI:62896 name: dimethylallyl-UTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol)." [] synonym: "prenyl uridine-triphosphate" RELATED [ChEBI:] synonym: "prenyl-UTP" RELATED [ChEBI:] synonym: "gamma,gamma-dimethylallyl-UTP" RELATED [ChEBI:] synonym: "uridine 5'-[P(3)-(3-methylbut-2-en-1-yl) trihydrogen triphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma,gamma-dimethylallyl uridine-triphosphate" RELATED [ChEBI:] synonym: "dimethylallyl uridine-triphosphate" RELATED [ChEBI:] synonym: "C14H23N2O15P3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3-5,9,11-13,18-19H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWOXIZAUXHYLD-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:15713 relationship: has_functional_parent CHEBI:16019 [Term] id: CHEBI:62897 name: isopentenyl-UTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol." [] synonym: "uridine 5'-[P(3)-(3-methylbut-3-en-1-yl) trihydrogen triphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "isopentenyl uridine-triphosphate" RELATED [ChEBI:] synonym: "C14H23N2O15P3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3,5,9,11-13,18-19H,1,4,6-7H2,2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSDOYAOBANIALF-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11937611 "Reaxys Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:15713 relationship: has_functional_parent CHEBI:62898 [Term] id: CHEBI:62905 name: ethyl-UTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol." [] synonym: "gamma-ethyl uridine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl uridine triphosphate" RELATED [ChEBI:] synonym: "uridine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoethyl uridine-triphosphate" RELATED [ChEBI:] synonym: "ethyl uridine triphosphate" RELATED [ChEBI:] synonym: "C11H19N2O15P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N2O15P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)13-4-3-7(14)12-11(13)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,12,14,17)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBLILPGVFNLIGX-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5639653 "Patent" xref: Reaxys:14951955 "Reaxys Registry Number" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:16236 relationship: has_functional_parent CHEBI:15713 [Term] id: CHEBI:27985 name: formamidopyrimidine nucleoside triphosphate alt_id: CHEBI:5144 alt_id: CHEBI:24080 is_a: CHEBI:37044 [Term] id: CHEBI:63550 name: TTP def: "A pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil." [] synonym: "ribothymidine triphosphate" RELATED [ChEBI:] synonym: "5-methyluridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-UTP" RELATED [ChEBI:] synonym: "C10H17N2O15P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZCIEJXAILMSQK-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:470154 "ChEMBL COMPOUND" xref: Reaxys:773021 "Reaxys Registry Number" is_a: CHEBI:37044 relationship: is_conjugate_acid_of CHEBI:63527 [Term] id: CHEBI:37068 name: pyrimidine ribonucleoside 5'-tetraphosphate synonym: "pyrimidine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37062 is_a: CHEBI:26446 is_a: CHEBI:37077 [Term] id: CHEBI:27791 name: P(1),P(4)-bis(uridin-5'-yl) tetraphosphate alt_id: CHEBI:7877 alt_id: CHEBI:22000 def: "A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions." [] synonym: "Diquafosol" RELATED INN [ChemIDplus:] synonym: "P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate" RELATED [ChemIDplus:] synonym: "C18H26N4O23P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMLMACJWHPHKGR-NCOIDOBVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59985-21-6 "CAS Registry Number" xref: ChEMBL:470168 "ChEMBL COMPOUND" xref: Beilstein:10232670 "Beilstein Registry Number" xref: KEGG COMPOUND:C06198 "KEGG COMPOUND" is_a: CHEBI:37068 is_a: CHEBI:27232 relationship: has_role CHEBI:53142 [Term] id: CHEBI:24367 name: glycinamide ribonucleotide synonym: "glycinamide ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26561 [Term] id: CHEBI:18272 name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:20498 alt_id: CHEBI:12635 alt_id: CHEBI:1982 def: "A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen." [] synonym: "N-(N-formylglycyl)-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formylglycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-N-formylglycinamide" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-GAR" RELATED [KEGG COMPOUND:] synonym: "N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "C8H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDXLUNDMVKSKHO-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04376 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58426 is_a: CHEBI:24367 [Term] id: CHEBI:37013 name: ribonucleoside 3'-phosphate synonym: "ribonucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16492 is_a: CHEBI:26561 [Term] id: CHEBI:37009 name: ribonucleoside 3'-monophosphate alt_id: CHEBI:1356 alt_id: CHEBI:1360 alt_id: CHEBI:36997 alt_id: CHEBI:19858 alt_id: CHEBI:1351 alt_id: CHEBI:1355 def: "A ribonucleoside monophosphate in which the phosphate group is at the ribosyl 3-position." [] synonym: "ribonucleoside 3'-monophosphates" RELATED [ChEBI:] synonym: "3'-Ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoribonucleotides" RELATED [ChEBI:] synonym: "C5H10O7PR" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02508 "KEGG COMPOUND" is_a: CHEBI:37013 relationship: is_conjugate_acid_of CHEBI:13197 is_a: CHEBI:26558 [Term] id: CHEBI:37015 name: ribonucleoside 5'-phosphate synonym: "ribonucleoside 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16701 is_a: CHEBI:26561 [Term] id: CHEBI:37010 name: ribonucleoside 5'-monophosphate alt_id: CHEBI:36996 alt_id: CHEBI:1976 alt_id: CHEBI:20500 alt_id: CHEBI:1977 synonym: "ribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:37015 is_a: CHEBI:26558 [Term] id: CHEBI:24041 name: flavin mononucleotide relationship: has_role CHEBI:23357 is_a: CHEBI:30527 is_a: CHEBI:36981 is_a: CHEBI:37010 [Term] id: CHEBI:17621 name: FMN alt_id: CHEBI:42587 alt_id: CHEBI:4960 alt_id: CHEBI:13317 alt_id: CHEBI:21127 def: "A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester." [] synonym: "riboflavin monophosphate" RELATED [ChemIDplus:] synonym: "riboflavin 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "riboflavine dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "riboflavin 5'-phosphate" RELATED [ChemIDplus:] synonym: "riboflavin 5'-monophosphate" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" RELATED [PDBeChem:] synonym: "FLAVIN MONONUCLEOTIDE" RELATED [PDBeChem:] synonym: "FMN" EXACT [KEGG COMPOUND:] synonym: "Flavin mononucleotide" RELATED [KEGG COMPOUND:] synonym: "Riboflavin-5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C17H21N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVTCRASFADXXNN-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:146-17-8 "CAS Registry Number" xref: Gmelin:477717 "Gmelin Registry Number" xref: Beilstein:68086 "Beilstein Registry Number" xref: Patent:US2610179 "Patent" xref: Wikipedia:Riboflavin-5-Phosphate "Wikipedia" xref: Patent:US2740775 "Patent" xref: COMe:MOL000043 "COMe" xref: Patent:US2535385 "Patent" xref: ChEMBL:775745 "ChEMBL COMPOUND" xref: Patent:US3118876 "Patent" xref: PDBeChem:FMN "PDBeChem" xref: KEGG COMPOUND:C00061 "KEGG COMPOUND" xref: KEGG COMPOUND:146-17-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58210 relationship: has_role CHEBI:23354 is_a: CHEBI:24041 [Term] id: CHEBI:16048 name: FMNH2 alt_id: CHEBI:15017 alt_id: CHEBI:8782 alt_id: CHEBI:42517 alt_id: CHEBI:13318 alt_id: CHEBI:21128 def: "The reduced 1,5-dihydro form of flavin mononucleotide." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-dihydroriboflavin 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "FMNH2" EXACT [KEGG COMPOUND:] synonym: "Reduced FMN" RELATED [KEGG COMPOUND:] synonym: "flavin mononucleotide (reduced)" RELATED [ChEBI:] synonym: "C17H23N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNIXZGTHTVJBW-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1234695 "Beilstein Registry Number" xref: ChemIDplus:5666-16-0 "CAS Registry Number" xref: COMe:MOL000044 "COMe" xref: KEGG COMPOUND:C01847 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57618 is_a: CHEBI:24041 [Term] id: CHEBI:50528 name: FMNH(.) def: "A flavin mononucleotide that has formula C17H22N4O9P." [] synonym: "flavin mononucleotide semiquinone radical" RELATED [ChEBI:] synonym: "C17H22N4O9P" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRMADBXCFSIJKL-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4056977 "Beilstein Registry Number" is_a: CHEBI:24041 [Term] id: CHEBI:37075 name: ribonucleoside 5'-diphosphate synonym: "ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 [Term] id: CHEBI:37076 name: ribonucleoside 5'-triphosphate synonym: "ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 [Term] id: CHEBI:37077 name: ribonucleoside 5'-tetraphosphate synonym: "ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 [Term] id: CHEBI:50383 name: nicotinamide mononucleotide alt_id: CHEBI:37006 alt_id: CHEBI:25528 is_a: CHEBI:26561 is_a: CHEBI:25527 [Term] id: CHEBI:16171 name: NMN zwitterion alt_id: CHEBI:25522 alt_id: CHEBI:7557 alt_id: CHEBI:10433 alt_id: CHEBI:12397 alt_id: CHEBI:22850 alt_id: CHEBI:14647 alt_id: CHEBI:13409 alt_id: CHEBI:14646 def: "A nicotinamide mononucleotide that has formula C11H15N2O8P." [] synonym: "3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" RELATED [ChemIDplus:] synonym: "3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt" RELATED [ChemIDplus:] synonym: "Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide nucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "NMN" RELATED [KEGG COMPOUND:] synonym: "C11H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:708077 "ChEMBL COMPOUND" xref: ChemIDplus:1094-61-7 "CAS Registry Number" xref: KEGG COMPOUND:1094-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00455 "KEGG COMPOUND" xref: Beilstein:3570187 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:14648 relationship: is_conjugate_acid_of CHEBI:14649 is_a: CHEBI:50383 [Term] id: CHEBI:14649 name: NMN(-) def: "A nicotinamide mononucleotide that has formula C11H14N2O8P." [] synonym: "3-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-nicotinamide D-ribonucleotide" RELATED [UniProt:] synonym: "C11H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5153835 "Beilstein Registry Number" is_a: CHEBI:50383 relationship: is_conjugate_base_of CHEBI:16171 [Term] id: CHEBI:14648 name: NMN(+) def: "A nicotinamide mononucleotide that has formula C11H16N2O8P." [] synonym: "3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O8P" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4158043 "Beilstein Registry Number" is_a: CHEBI:50383 relationship: is_conjugate_acid_of CHEBI:16171 [Term] id: CHEBI:27349 name: xylose phosphate synonym: "xylose phosphate" EXACT [ChEBI:] synonym: "xylose phosphates" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:15902 name: alpha-D-xylose 1-phosphate alt_id: CHEBI:12332 alt_id: CHEBI:22416 alt_id: CHEBI:10273 def: "A xylose phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:] synonym: "alpha-D-xylopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03737 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28518 relationship: is_conjugate_acid_of CHEBI:57559 is_a: CHEBI:27349 [Term] id: CHEBI:37492 name: D-xylose 5-phosphate alt_id: CHEBI:21119 alt_id: CHEBI:4266 def: "A xylose phosphate that has formula C5H11O8P." [] synonym: "D-xylose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphono-D-xylose" RELATED [IUPAC:] synonym: "D-Xylose-5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728059 "Beilstein Registry Number" xref: KEGG COMPOUND:C06814 "KEGG COMPOUND" is_a: CHEBI:27349 relationship: has_functional_parent CHEBI:15936 [Term] id: CHEBI:61664 name: 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose def: "A xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose." [] synonym: "C17H31O18P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKSIIEJIUCAGDU-INGYFCGZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27349 relationship: is_conjugate_acid_of CHEBI:61665 [Term] id: CHEBI:35138 name: aldotetrose phosphate synonym: "aldotetrose phosphates" RELATED [ChEBI:] synonym: "aldotetrose phosphate" EXACT [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:23956 name: erythrose phosphate synonym: "erythrose phosphates" RELATED [ChEBI:] synonym: "erythrose phosphate" EXACT [ChEBI:] is_a: CHEBI:35138 [Term] id: CHEBI:16897 name: D-erythrose 4-phosphate(2-) alt_id: CHEBI:20927 def: "An erythrose phosphate that has formula C4H7O7P." [] synonym: "4-O-phosphonato-D-erythrose" RELATED [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrose 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O7P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9129751 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27904 relationship: is_conjugate_base_of CHEBI:48153 is_a: CHEBI:23956 [Term] id: CHEBI:48153 name: D-erythrose 4-phosphate alt_id: CHEBI:4114 alt_id: CHEBI:42349 alt_id: CHEBI:12921 def: "An erythrose phosphate that has formula C4H9O7P." [] synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythrose" RELATED [IUPAC:] synonym: "D-Erythrose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "ERYTHOSE-4-PHOSPHATE" RELATED [PDBeChem:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1710821 "Beilstein Registry Number" xref: ChemIDplus:585-18-2 "CAS Registry Number" xref: KEGG COMPOUND:C00279 "KEGG COMPOUND" xref: KEGG COMPOUND:585-18-2 "CAS Registry Number" xref: PDBeChem:E4P "PDBeChem" relationship: is_conjugate_acid_of CHEBI:16897 relationship: has_functional_parent CHEBI:27904 is_a: CHEBI:23956 [Term] id: CHEBI:26991 name: threose phosphate synonym: "threose phosphates" RELATED [ChEBI:] synonym: "threose phosphate" EXACT [ChEBI:] is_a: CHEBI:35138 [Term] id: CHEBI:27508 name: D-threose 4-phosphate alt_id: CHEBI:4256 alt_id: CHEBI:21109 def: "A threose phosphate that has formula C4H9O7P." [] synonym: "D-threose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-threose" RELATED [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Threose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03109 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28587 is_a: CHEBI:26991 [Term] id: CHEBI:35142 name: aldotriose phosphate synonym: "aldotriose phosphate" EXACT [ChEBI:] synonym: "aldotriose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:17138 name: glyceraldehyde 3-phosphate alt_id: CHEBI:14333 alt_id: CHEBI:5446 def: "The 3-phospho derivative of glyceraldehyde." [] synonym: "Glyzerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "gliceraldehido-3-fosfato" RELATED [ChEBI:] synonym: "2-hydroxy-3-(phosphonooxy)propanal" RELATED [ChemIDplus:] synonym: "Glycerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "glyceraldehyde-3-phosphate" RELATED [ChEBI:] synonym: "glyceraldehyde 3-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "3-phosphoglyceraldehyde" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142-10-9 "CAS Registry Number" xref: Beilstein:1725008 "Beilstein Registry Number" xref: KEGG COMPOUND:C00661 "KEGG COMPOUND" xref: KEGG COMPOUND:142-10-9 "CAS Registry Number" is_a: CHEBI:35142 relationship: has_functional_parent CHEBI:5445 relationship: is_conjugate_acid_of CHEBI:58027 is_a: CHEBI:17478 [Term] id: CHEBI:29052 name: D-glyceraldehyde 3-phosphate alt_id: CHEBI:181 alt_id: CHEBI:21026 alt_id: CHEBI:12983 alt_id: CHEBI:12984 def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." [] synonym: "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal" RELATED [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:591-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C00118 "KEGG COMPOUND" xref: Beilstein:1725007 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17378 is_a: CHEBI:17138 relationship: is_enantiomer_of CHEBI:48932 relationship: is_conjugate_acid_of CHEBI:59776 [Term] id: CHEBI:48932 name: L-glyceraldehyde 3-phosphate def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." [] synonym: "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725006 "Beilstein Registry Number" is_a: CHEBI:17138 relationship: is_enantiomer_of CHEBI:29052 relationship: has_functional_parent CHEBI:27975 [Term] id: CHEBI:35157 name: aldoheptose phosphate synonym: "aldoheptose phosphates" RELATED [ChEBI:] synonym: "aldoheptose phosphate" EXACT [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:28723 name: D-glycero-D-manno-heptose 7-phosphate alt_id: CHEBI:4190 alt_id: CHEBI:21032 def: "D-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group." [] synonym: "7-O-phosphono-D-glycero-D-manno-heptose" RELATED [IUPAC:] synonym: "D-glycero-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-D-manno-Heptose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10187566 "Beilstein Registry Number" xref: ChEMBL:574707 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07836 "KEGG COMPOUND" is_a: CHEBI:35157 relationship: is_conjugate_acid_of CHEBI:59955 [Term] id: CHEBI:43786 name: D-glycero-alpha-D-manno-heptose 7-phosphate def: "The 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate." [] synonym: "7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose" RELATED [PDBeChem:] synonym: "D-glycero-alpha-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-alpha-D-lyxopyranose" RELATED [IUPAC:] synonym: "C7H15O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28723 relationship: is_conjugate_acid_of CHEBI:60203 [Term] id: CHEBI:60202 name: D-glycero-beta-D-manno-heptose 7-phosphate def: "The 1-beta-anomer of D-glycero-D-manno-heptose 7-phosphate." [] synonym: "D-glycero-beta-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-phosphono-D-glycero-beta-D-manno-heptopyranose" RELATED [ChEBI:] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-beta-D-lyxopyranose" RELATED [IUPAC:] synonym: "C7H15O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-ZUHYCWGWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28723 relationship: is_conjugate_acid_of CHEBI:60204 [Term] id: CHEBI:28137 name: D-glycero-D-manno-heptose 1-phosphate alt_id: CHEBI:21031 alt_id: CHEBI:4189 def: "An aldoheptose phosphate that has formula C7H15O10P." [] synonym: "D-glycero-Dmanno-heptopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-D-glycero-Dmanno-heptopyranose" RELATED [IUPAC:] synonym: "D-glycero-D-manno-Heptose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMEJCSKJXSBBAN-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07838 "KEGG COMPOUND" is_a: CHEBI:35157 relationship: is_conjugate_acid_of CHEBI:60002 [Term] id: CHEBI:4188 name: D-glycero-D-manno-heptose 1,7-bisphosphate def: "D-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11757576 "Beilstein Registry Number" xref: KEGG COMPOUND:C11472 "KEGG COMPOUND" is_a: CHEBI:35157 relationship: is_conjugate_acid_of CHEBI:59957 [Term] id: CHEBI:60205 name: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate def: "D-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-ZUHYCWGWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:4188 relationship: is_conjugate_acid_of CHEBI:60207 [Term] id: CHEBI:60206 name: D-glycero-beta-D-manno-heptose 1,7-bisphosphate def: "D-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." [] synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMTGTTLGDUACSJ-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:4188 relationship: is_conjugate_acid_of CHEBI:60208 [Term] id: CHEBI:60002 name: D-glycero-D-manno-heptose 1-phosphate(2-) def: "Dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "D-glycero-D-manno-heptose 1-phosphate" RELATED [UniProt:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMEJCSKJXSBBAN-NNPWBXLPSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35157 relationship: is_conjugate_base_of CHEBI:28137 [Term] id: CHEBI:61574 name: D-glycero-alpha-D-manno-heptose 1-phosphate(2-) def: "D-glycero-D-manno-heptose 1-phosphate(2-) with alpha-configuration at the anomeric carbon atom." [] synonym: "D-glycero-alpha-D-manno-heptose 1-phosphate" RELATED [UniProt:] synonym: "1-O-phosphonato-D-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-alpha-D-manno-heptopyranose 1-phosphate" RELATED [IUPAC:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMEJCSKJXSBBAN-ZUHYCWGWSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12335 "MetaCyc" is_a: CHEBI:60002 [Term] id: CHEBI:61593 name: D-glycero-beta-D-manno-heptose 1-phosphate(2-) def: "D-glycero-D-manno-heptose 1-phosphate(2-) with beta-configuration at the anomeric carbon atom." [] synonym: "1-O-phosphonato-D-glycero-beta-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-beta-D-manno-heptose 1-phosphate" RELATED [UniProt:] synonym: "C7H13O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMEJCSKJXSBBAN-QTNLNCNHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:D-BETA-D-HEPTOSE-1-P "MetaCyc" is_a: CHEBI:60002 [Term] id: CHEBI:35132 name: ketose phosphate synonym: "ketose phosphate" EXACT [ChEBI:] synonym: "ketose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:24972 name: ketohexose phosphate synonym: "ketohexose phosphates" RELATED [ChEBI:] synonym: "ketohexose phosphate" EXACT [ChEBI:] is_a: CHEBI:35132 is_a: CHEBI:47878 [Term] id: CHEBI:24970 name: ketohexose bisphosphate synonym: "ketohexose bisphosphates" RELATED [ChEBI:] synonym: "ketohexose bisphosphate" EXACT [ChEBI:] is_a: CHEBI:24972 [Term] id: CHEBI:16743 name: D-tagatose 1,6-bisphosphate alt_id: CHEBI:21096 alt_id: CHEBI:13024 synonym: "D-lyxo-hex-2-ulose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16443 is_a: CHEBI:33953 is_a: CHEBI:24970 [Term] id: CHEBI:49093 name: keto-D-tagatose 1,6-bisphosphate def: "A D-tagatose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-D-tagatose" RELATED [IUPAC:] synonym: "keto-D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-PQLUHFTBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16743 relationship: has_functional_parent CHEBI:47693 [Term] id: CHEBI:4250 name: D-tagatofuranose 1,6-bisphosphate def: "The furanose form of D-tagatose 1,6-bisphosphate." [] synonym: "D-Tagatose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-tagatofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-tagatofuranose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03785 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49088 is_a: CHEBI:16743 relationship: is_conjugate_acid_of CHEBI:58694 [Term] id: CHEBI:28602 name: beta-D-fructofuranose 2,6-bisphosphate alt_id: CHEBI:12351 alt_id: CHEBI:4122 alt_id: CHEBI:20933 alt_id: CHEBI:42586 def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "FRUCTOSE-2,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "2,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructose 2,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00665 "KEGG COMPOUND" xref: PDBeChem:FDP "PDBeChem" is_a: CHEBI:24970 relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_acid_of CHEBI:58579 [Term] id: CHEBI:16905 name: D-fructose 1,6-bisphosphate alt_id: CHEBI:12924 alt_id: CHEBI:4120 def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "D-fructose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797462 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00354 "KEGG COMPOUND" xref: KEGG COMPOUND:488-69-7 "CAS Registry Number" is_a: CHEBI:24970 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:37736 name: D-fructofuranose 1,6-bisphosphate def: "A D-fructose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2511822 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37721 is_a: CHEBI:16905 relationship: is_conjugate_acid_of CHEBI:49299 [Term] id: CHEBI:40595 name: alpha-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:32967 alt_id: CHEBI:40591 def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "alpha-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:720556 "ChEMBL COMPOUND" xref: Beilstein:1690981 "Beilstein Registry Number" xref: PDBeChem:AFP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:32968 is_a: CHEBI:37736 relationship: has_functional_parent CHEBI:37720 [Term] id: CHEBI:28013 name: beta-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:22767 alt_id: CHEBI:42553 alt_id: CHEBI:10374 alt_id: CHEBI:41014 def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-Fructose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "BETA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1690982 "Beilstein Registry Number" xref: ChEMBL:262530 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05378 "KEGG COMPOUND" xref: PDBeChem:BFP "PDBeChem" relationship: has_functional_parent CHEBI:28645 is_a: CHEBI:37736 relationship: is_conjugate_acid_of CHEBI:32966 [Term] id: CHEBI:39731 name: D-sorbose 1,6-bisphosphate def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "D-sorbose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:2FP "PDBeChem" xref: Beilstein:4820637 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17317 is_a: CHEBI:24970 [Term] id: CHEBI:24971 name: ketohexose monophosphate synonym: "ketohexose monophosphates" RELATED [ChEBI:] synonym: "ketohexose monophosphate" EXACT [ChEBI:] is_a: CHEBI:24972 [Term] id: CHEBI:18105 name: D-fructose 1-phosphate alt_id: CHEBI:5173 alt_id: CHEBI:12925 alt_id: CHEBI:20932 alt_id: CHEBI:4121 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "D-fructose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "D-Fructose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15978-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01094 "KEGG COMPOUND" xref: KEGG COMPOUND:15978-08-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15824 is_a: CHEBI:24971 [Term] id: CHEBI:37515 name: D-fructofuranose 1-phosphate alt_id: CHEBI:5174 alt_id: CHEBI:20930 def: "A D-fructose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "D-fructofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose 1-phosphate(furanose)" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKKZBWRNHGJEZ-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05000 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58674 is_a: CHEBI:18105 [Term] id: CHEBI:37516 name: D-fructopyranose 1-phosphate alt_id: CHEBI:5175 alt_id: CHEBI:20931 def: "A D-fructose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-fructopyranose" RELATED [IUPAC:] synonym: "D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose 1-phosphate(pyranose)" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXRNACQBNUPKDX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8216907 "Beilstein Registry Number" xref: KEGG COMPOUND:C05001 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37714 is_a: CHEBI:18105 [Term] id: CHEBI:42320 name: beta-D-fructopyranose 1-phosphate alt_id: CHEBI:42314 alt_id: CHEBI:37732 def: "A D-fructopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE" RELATED [PDBeChem:] synonym: "beta-D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-phosphono-beta-D-fructopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXRNACQBNUPKDX-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:F1P "PDBeChem" xref: Beilstein:2469539 "Beilstein Registry Number" is_a: CHEBI:37516 relationship: has_functional_parent CHEBI:41005 [Term] id: CHEBI:27884 name: D-fructofuranose 2-phosphate alt_id: CHEBI:4123 alt_id: CHEBI:20934 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1650826 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37721 is_a: CHEBI:24971 [Term] id: CHEBI:12350 name: beta-D-fructofuranose 2-phosphate def: "The beta-anomer of D-fructofuranose 2-phosphate." [] synonym: "beta-D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-phospho-beta-D-fructofuranose" RELATED [ChEBI:] synonym: "beta-D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03267 "KEGG COMPOUND" xref: ChemIDplus:19046-69-6 "CAS Registry Number" xref: Beilstein:1386343 "Beilstein Registry Number" is_a: CHEBI:27884 relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_acid_of CHEBI:57267 [Term] id: CHEBI:15946 name: D-fructose 6-phosphate alt_id: CHEBI:20935 alt_id: CHEBI:4124 alt_id: CHEBI:12926 def: "A ketohexose monophosphate consisting of D-fructose having a phosphate group at the 6-position." [] synonym: "D-fructose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose-6-phosphate" RELATED [ChemIDplus:] synonym: "D-fructose 6-phosphates" RELATED [ChEBI:] synonym: "Neuberg ester" RELATED [KEGG COMPOUND:] synonym: "D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:643-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00085 "KEGG COMPOUND" xref: KEGG COMPOUND:643-13-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57579 is_a: CHEBI:24971 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:61553 name: D-fructofuranose 6-phosphate def: "The five-membered ring form of D-fructose 6-phosphate." [] synonym: "Neuberg ester" RELATED [KEGG COMPOUND:] synonym: "D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8799493 "PubMed citation" xref: KEGG COMPOUND:C00085 "KEGG COMPOUND" xref: Reaxys:2218203 "Reaxys Registry Number" is_a: CHEBI:15946 relationship: is_conjugate_acid_of CHEBI:61527 [Term] id: CHEBI:16084 name: beta-D-fructofuranose 6-phosphate alt_id: CHEBI:12352 alt_id: CHEBI:22768 alt_id: CHEBI:42378 alt_id: CHEBI:10375 def: "A D-fructose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "FRUCTOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "beta-D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2334545 "Beilstein Registry Number" xref: ChEMBL:704834 "ChEMBL COMPOUND" xref: PDBeChem:F6P "PDBeChem" xref: KEGG COMPOUND:C05345 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_acid_of CHEBI:57634 is_a: CHEBI:15946 [Term] id: CHEBI:27973 name: D-arabino-hex-3-ulose 6-phosphate alt_id: CHEBI:1644 alt_id: CHEBI:20174 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "D-arabino-3-Hexulose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-O-phosphono-D-arabino-hex-3-ulose" RELATED [IUPAC:] synonym: "Arabino-3-hexulose-6-phosphate" RELATED [ChemIDplus:] synonym: "A-3-H-6-P" RELATED [ChemIDplus:] synonym: "D-arabino-hex-3-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabino-6-Phospho-hex-3-ulose" RELATED [KEGG COMPOUND:] synonym: "D-Arabino-3-hexulose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZYFNQCWJLIAKE-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53010-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C06019 "KEGG COMPOUND" is_a: CHEBI:24971 relationship: is_conjugate_acid_of CHEBI:58542 [Term] id: CHEBI:28173 name: sorbose 1-phosphate alt_id: CHEBI:9204 alt_id: CHEBI:26728 synonym: "xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "1-O-phosphonosorbose" RELATED [IUPAC:] synonym: "sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:24971 relationship: has_functional_parent CHEBI:27922 is_a: CHEBI:33952 [Term] id: CHEBI:38342 name: L-sorbose 1-phosphate def: "A sorbose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "L-xylo-Hexulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbose 1P" RELATED [KEGG COMPOUND:] synonym: "L-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02888 "KEGG COMPOUND" xref: Beilstein:1728988 "Beilstein Registry Number" is_a: CHEBI:28173 relationship: is_enantiomer_of CHEBI:39737 relationship: has_functional_parent CHEBI:17266 [Term] id: CHEBI:39737 name: D-sorbose 1-phosphate alt_id: CHEBI:38343 def: "A sorbose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "D-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4784960 "Beilstein Registry Number" xref: ChemIDplus:2650-47-7 "CAS Registry Number" is_a: CHEBI:28173 relationship: is_enantiomer_of CHEBI:38342 relationship: has_functional_parent CHEBI:17317 [Term] id: CHEBI:49094 name: tagatose 6-phosphate synonym: "tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonotagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:24971 [Term] id: CHEBI:13173 name: L-tagatose 6-phosphate synonym: "L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-L-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:37462 is_a: CHEBI:49094 [Term] id: CHEBI:15845 name: keto-L-tagatose 6-phosphate alt_id: CHEBI:21396 def: "A L-tagatose 6-phosphate that has formula C6H13O9P." [] synonym: "keto-L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "keto-L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:13173 relationship: is_enantiomer_of CHEBI:47947 [Term] id: CHEBI:6307 name: L-tagatofuranose 6-phosphate def: "The furanose form of L-tagatose 6-phosphate." [] synonym: "6-O-phosphono-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-JMSAOHGTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:136598-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C06312 "KEGG COMPOUND" is_a: CHEBI:13173 relationship: is_conjugate_acid_of CHEBI:58926 [Term] id: CHEBI:17837 name: D-tagatose 6-phosphate alt_id: CHEBI:21097 alt_id: CHEBI:13025 synonym: "D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16443 is_a: CHEBI:49094 [Term] id: CHEBI:4251 name: D-tagatofuranose 6-phosphate def: "The furanose form of D-tagatose 6-phosphate." [] synonym: "D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01097 "KEGG COMPOUND" is_a: CHEBI:17837 relationship: is_conjugate_acid_of CHEBI:58695 [Term] id: CHEBI:45804 name: beta-D-tagatofuranose 6-phosphate def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." [] synonym: "beta-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "TAGATOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "6-O-phosphono-beta-D-tagatofuranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TA6 "PDBeChem" is_a: CHEBI:4251 [Term] id: CHEBI:47946 name: alpha-D-tagatofuranose 6-phosphate def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-alpha-D-tagatofuranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-VANKVMQKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53798-20-2 "CAS Registry Number" is_a: CHEBI:4251 [Term] id: CHEBI:47947 name: keto-D-tagatose 6-phosphate def: "A D-tagatose 6-phosphate that has formula C6H13O9P." [] synonym: "keto-D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728992 "Beilstein Registry Number" is_a: CHEBI:17837 relationship: has_functional_parent CHEBI:47693 relationship: is_enantiomer_of CHEBI:15845 [Term] id: CHEBI:51284 name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate def: "A ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position." [] synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-5-ketofructose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-deoxy-6-O-phosphono-D-threo-hexo-2,5-diulose" RELATED [IUPAC:] synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBUYIELOLLPBOC-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16848 "KEGG COMPOUND" is_a: CHEBI:24971 relationship: is_conjugate_acid_of CHEBI:58861 [Term] id: CHEBI:61559 name: D-psicose 6-phosphate def: "A ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position." [] synonym: "6-O-phosphonato-D-psicose" RELATED [IUPAC:] synonym: "D-psicose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allulose 6-phosphate" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-NGJCXOISSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4300-29-2 "CAS Registry Number" is_a: CHEBI:24971 relationship: is_conjugate_acid_of CHEBI:61519 relationship: has_functional_parent CHEBI:27605 [Term] id: CHEBI:24964 name: deoxyketohexose phosphate synonym: "deoxyketohexose phosphates" RELATED [ChEBI:] synonym: "ketodeoxyhexose phosphate" RELATED [ChEBI:] is_a: CHEBI:24972 is_a: CHEBI:63350 [Term] id: CHEBI:16647 name: L-fuculose 1-phosphate alt_id: CHEBI:21296 alt_id: CHEBI:13104 alt_id: CHEBI:13105 def: "The 1-O-phospho derivative of L-fuculose." [] synonym: "6-deoxy-1-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-tagatose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-LFRDXLMFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1881578 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17617 relationship: is_conjugate_acid_of CHEBI:57846 is_a: CHEBI:24964 [Term] id: CHEBI:17892 name: L-rhamnulose 1-phosphate alt_id: CHEBI:21381 alt_id: CHEBI:13162 alt_id: CHEBI:6294 def: "A deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position." [] synonym: "6-deoxy-L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "L-Rhamnulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-OTWZMJIISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6143004 "Beilstein Registry Number" xref: KEGG COMPOUND:C01131 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17897 relationship: is_conjugate_acid_of CHEBI:58313 is_a: CHEBI:24964 [Term] id: CHEBI:24976 name: ketopentose phosphate synonym: "ketopentose phosphate" EXACT [ChEBI:] synonym: "ketopentose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:27355 name: xylulose phosphate synonym: "xylulose phosphates" RELATED [ChEBI:] synonym: "xylulose phosphate" EXACT [ChEBI:] is_a: CHEBI:24976 is_a: CHEBI:33957 [Term] id: CHEBI:28566 name: L-xylulose 1-phosphate alt_id: CHEBI:6327 alt_id: CHEBI:21426 def: "A xylulose phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "L-xylulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOCCPQHBPGYCX-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17399 is_a: CHEBI:27355 [Term] id: CHEBI:27354 name: xylulose 5-phosphate synonym: "xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:27355 relationship: has_functional_parent CHEBI:27353 [Term] id: CHEBI:16332 name: D-xylulose 5-phosphate alt_id: CHEBI:13036 alt_id: CHEBI:4269 alt_id: CHEBI:21121 def: "A xylulose 5-phosphate that has formula C5H11O8P." [] synonym: "D-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphono-D-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "D-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylulose-5-phosphate" RELATED [ChemIDplus:] synonym: "5-O-phosphono-D-xylulose" RELATED [IUPAC:] synonym: "D-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1913425 "Beilstein Registry Number" xref: KEGG COMPOUND:C00231 "KEGG COMPOUND" xref: ChemIDplus:60802-29-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:17140 relationship: is_enantiomer_of CHEBI:16593 relationship: is_conjugate_acid_of CHEBI:57737 is_a: CHEBI:27354 [Term] id: CHEBI:16593 name: L-xylulose 5-phosphate alt_id: CHEBI:13191 alt_id: CHEBI:6328 alt_id: CHEBI:21427 def: "The 5-O-phospho derivative of L-xylulose." [] synonym: "L-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-phosphono-L-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "L-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03291 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17399 relationship: is_enantiomer_of CHEBI:16332 relationship: is_conjugate_acid_of CHEBI:57829 is_a: CHEBI:27354 [Term] id: CHEBI:16493 name: 1-deoxy-D-xylulose 5-phosphate alt_id: CHEBI:11254 alt_id: CHEBI:622 def: "The 5-phospho derivative of 1-deoxy-D-xylulose." [] synonym: "(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11437 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17140 is_a: CHEBI:27355 relationship: is_conjugate_acid_of CHEBI:57792 [Term] id: CHEBI:28003 name: 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine alt_id: CHEBI:926 alt_id: CHEBI:19367 is_a: CHEBI:24976 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:35133 name: ketoheptose phosphate alt_id: CHEBI:24968 alt_id: CHEBI:24524 synonym: "ketoheptose phosphate" EXACT [ChEBI:] synonym: "ketoheptose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:9082 name: sedoheptulose 1-phosphate def: "A ketoheptose phosphate that has formula C7H15O10P." [] synonym: "D-altro-hept-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sedoheptulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-O-phosphono-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPTRNFAYXMBCLJ-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 is_a: CHEBI:35133 [Term] id: CHEBI:16421 name: 1-deoxy-D-altro-heptulose 7-phosphate alt_id: CHEBI:19037 alt_id: CHEBI:620 alt_id: CHEBI:11253 def: "A sedoheptulose derivative that has formula C7H15O9P." [] synonym: "1-deoxy-7-O-phosphono-D-altro-hept-2-ulose" RELATED [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT [ChEBI:] synonym: "1-Deoxy-D-altro-heptulose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O9P" RELATED FORMULA [ChEBI:] synonym: "C7H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIIZYFWCULOBMW-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04359 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 relationship: is_conjugate_acid_of CHEBI:57764 is_a: CHEBI:63403 is_a: CHEBI:35133 [Term] id: CHEBI:17969 name: sedoheptulose 1,7-bisphosphate alt_id: CHEBI:26620 alt_id: CHEBI:15072 alt_id: CHEBI:9081 def: "A sedoheptulose derivative that has formula C7H16O13P2." [] synonym: "D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sedoheptulose 1,7-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose 1,7-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:] synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKHXOUGRECCASI-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4271614 "Beilstein Registry Number" xref: ChemIDplus:815-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00447 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 relationship: is_conjugate_acid_of CHEBI:58335 is_a: CHEBI:63403 is_a: CHEBI:35133 [Term] id: CHEBI:15721 name: sedoheptulose 7-phosphate alt_id: CHEBI:4244 alt_id: CHEBI:26621 alt_id: CHEBI:15074 alt_id: CHEBI:15073 alt_id: CHEBI:9083 def: "A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position." [] synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [ChEBI:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDTUMPKOJBQPKX-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2646-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C05382 "KEGG COMPOUND" xref: KEGG COMPOUND:C00281 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 relationship: is_conjugate_acid_of CHEBI:57483 is_a: CHEBI:63403 is_a: CHEBI:35133 [Term] id: CHEBI:24980 name: ketotetrose phosphate synonym: "ketotetrose phosphate" EXACT [ChEBI:] synonym: "ketotetrose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:4116 name: D-erythrulose 4-phosphate relationship: has_functional_parent CHEBI:16023 is_a: CHEBI:24980 [Term] id: CHEBI:14216 name: erythrulose 1-phosphate def: "A ketotetrose phosphate that has formula C4H9O7P." [] synonym: "erythrulose 1-phosphate" EXACT [UniProt:] synonym: "3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24980 relationship: has_functional_parent CHEBI:23958 [Term] id: CHEBI:17063 name: L-erythrulose 1-phosphate alt_id: CHEBI:23959 alt_id: CHEBI:4849 def: "The L-enantiomer of erythrulose 1-phosphate." [] synonym: "L-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:] synonym: "(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16409-92-0 "CAS Registry Number" xref: Beilstein:1711143 "Beilstein Registry Number" xref: KEGG COMPOUND:C03394 "KEGG COMPOUND" is_a: CHEBI:14216 relationship: has_functional_parent CHEBI:27913 relationship: is_enantiomer_of CHEBI:48262 relationship: is_conjugate_acid_of CHEBI:58002 [Term] id: CHEBI:48262 name: 2-dehydro-D-erythrose 1-phosphate def: "The D-enantiomer of 2-dehydroerythrose 1-phosphate." [] synonym: "D-glycero-tetrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-2-tetrulose 1-phosphate" RELATED [ChEBI:] synonym: "(3R)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrulose 1-phosphate" RELATED [ChEBI:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4744009 "Beilstein Registry Number" is_a: CHEBI:14216 relationship: is_enantiomer_of CHEBI:17063 relationship: has_functional_parent CHEBI:16023 [Term] id: CHEBI:24356 name: glycerone phosphates is_a: CHEBI:24358 is_a: CHEBI:35132 [Term] id: CHEBI:22231 name: acylglycerone phosphate synonym: "acylglycerone phosphates" RELATED [ChEBI:] synonym: "acylglycerone phosphate" EXACT [ChEBI:] is_a: CHEBI:24356 [Term] id: CHEBI:15835 name: 1-acylglycerone 3-phosphate alt_id: CHEBI:11229 alt_id: CHEBI:13731 alt_id: CHEBI:18995 alt_id: CHEBI:2466 def: "A glycerone 3-phosphate having an unspecified O-acyl substituent at the 1-position." [] synonym: "1-acylglycerone 3-phosphates" RELATED [ChEBI:] synonym: "Acylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyacetone phosphate acyl ester" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03372 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57534 is_a: CHEBI:22231 [Term] id: CHEBI:36475 name: 1-oleoylglycerone 3-phosphate alt_id: CHEBI:19076 alt_id: CHEBI:7745 def: "A 1-acylglycerone 3-phosphate that has formula C21H39O7P." [] synonym: "2-oxo-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=YZKFNNQAEBNCEN-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9963702 "Beilstein Registry Number" xref: KEGG COMPOUND:C03630 "KEGG COMPOUND" is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:17868 name: 1-palmitoylglycerone 3-phosphate alt_id: CHEBI:14733 alt_id: CHEBI:7900 alt_id: CHEBI:19079 def: "A 1-acylglycerone 3-phosphate that has formula C19H37O7P." [] synonym: "Palmitoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester" RELATED [ChemIDplus:] synonym: "Palmitoyl glycerone phosphate" RELATED [ChemIDplus:] synonym: "Hexadecanoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "2-oxo-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Palmitoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "1-palmitoylglycerone 3-phosphate" EXACT [ChEBI:] synonym: "C19H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLWXSIMRTQAWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17378-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C01192 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58303 is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:36476 name: 1-stearoylglycerone 3-phosphate alt_id: CHEBI:19105 alt_id: CHEBI:9258 def: "A 1-acylglycerone 3-phosphate that has formula C21H41O7P." [] synonym: "2-oxo-3-(phosphonooxy)propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Stearoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H41O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03805 "KEGG COMPOUND" is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:22335 name: alkylglycerone phosphate synonym: "alkylglycerone phosphates" RELATED [ChEBI:] synonym: "alkylglycerone phosphate" EXACT [ChEBI:] is_a: CHEBI:24356 [Term] id: CHEBI:17197 name: O-alkylglycerone phosphate alt_id: CHEBI:21941 alt_id: CHEBI:13813 alt_id: CHEBI:12688 alt_id: CHEBI:7675 synonym: "O-alkylglycerone phosphates" RELATED [ChEBI:] synonym: "O-Alkylglycerone phosphate" EXACT [KEGG COMPOUND:] synonym: "Dihydroxyacetone phosphate alkyl ether" RELATED [KEGG COMPOUND:] synonym: "Alkyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6PR" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03715 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58049 is_a: CHEBI:22335 [Term] id: CHEBI:16108 name: glycerone phosphate alt_id: CHEBI:14341 alt_id: CHEBI:14342 alt_id: CHEBI:39571 alt_id: CHEBI:5454 alt_id: CHEBI:24355 def: "A ketose phosphate that consists of glycerone bearing a single phospho substituent." [] synonym: "1,3-Dihydroxy-2-propanone phosphate" RELATED [HMDB:] synonym: "1-Hydroxy-3-(phosphonooxy)acetone" RELATED [ChemIDplus:] synonym: "1,3-Dihydroxy-2-propanone monodihydrogen phosphate" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "DHAP" RELATED [ChEBI:] synonym: "Dihydroxyacetone monophosphate" RELATED [HMDB:] synonym: "1,3-Dihydroxyacetone 1-phosphate" RELATED [HMDB:] synonym: "1-hydroxy-3-(phosphonooxy)-2-Propanone" RELATED [HMDB:] synonym: "3-hydroxy-2-oxopropyl phosphate" RELATED [IUBMB:] synonym: "glycerone monophosphate" RELATED [ChEBI:] synonym: "2-Propanone, 1-hydroxy-3-(phosphonooxy)-" RELATED [ChemIDplus:] synonym: "Dihydroxyacetone phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerone phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1708891 "Beilstein Registry Number" xref: MetaCyc:DIHYDROXY-ACETONE-PHOSPHATE "MetaCyc" xref: CiteXplore:10098675 "PubMed citation" xref: Reaxys:1708891 "Reaxys Registry Number" xref: CiteXplore:20092811 "PubMed citation" xref: ChEMBL:743537 "ChEMBL COMPOUND" xref: ChemIDplus:57-04-5 "CAS Registry Number" xref: HMDB:HMDB01473 "HMDB" xref: Wikipedia:Dihydroxyacetone_phosphate "Wikipedia" xref: KEGG COMPOUND:C00111 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16016 relationship: is_conjugate_acid_of CHEBI:57642 is_a: CHEBI:24356 [Term] id: CHEBI:35139 name: uronic acid phosphate synonym: "uronic acid phosphate" EXACT [ChEBI:] synonym: "uronic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:17543 name: 1-phospho-alpha-D-galacturonic acid alt_id: CHEBI:19089 alt_id: CHEBI:680 alt_id: CHEBI:11293 def: "An uronic acid phosphate that has formula C6H11O10P." [] synonym: "1-O-phosphono-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "D-Galacturonate 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-DTEWXJGMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:35139 relationship: is_conjugate_acid_of CHEBI:58186 [Term] id: CHEBI:35145 name: D-glucuronic acid 1-phosphate def: "A uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position." [] synonym: "1-O-phosphono-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35139 relationship: is_conjugate_acid_of CHEBI:28547 relationship: has_functional_parent CHEBI:4178 [Term] id: CHEBI:16787 name: 1-phospho-alpha-D-glucuronic acid alt_id: CHEBI:19090 alt_id: CHEBI:681 alt_id: CHEBI:11294 def: "The 1-O-phospho derivative of alpha-D-glucuronic acid." [] synonym: "1-O-phosphono-alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "1-phospho-alpha-D-glucuronic acid" EXACT [UniProt:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-QIUUJYRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01195 "KEGG COMPOUND" is_a: CHEBI:33886 is_a: CHEBI:35145 relationship: has_functional_parent CHEBI:42717 relationship: is_conjugate_acid_of CHEBI:57897 [Term] id: CHEBI:37441 name: ketoaldose phosphate is_a: CHEBI:33447 [Term] id: CHEBI:63321 name: 3-dehydro-L-erythrose 4-phosphate def: "The ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose." [] synonym: "3-oxo-L-erythrose 4-phosphate" RELATED [ChEBI:] synonym: "L-glycero-tetrulose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-L-erythrose 4-phosphate" EXACT [ChEBI:] synonym: "4-phospho-3-dehydro-L-erythrose" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-2,4-dioxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-L-erythrose 4-phosphate" RELATED [ChEBI:] synonym: "C4H7O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFGZJKXQDGNKKN-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:163226 "PubMed citation" is_a: CHEBI:37441 relationship: has_functional_parent CHEBI:21288 [Term] id: CHEBI:47878 name: hexose phosphate def: "A phospho sugar that is formally obtained from a hexose." [] synonym: "hexose phosphate" EXACT [ChEBI:] is_a: CHEBI:33447 is_a: CHEBI:63385 [Term] id: CHEBI:15965 name: D-hexose phosphate alt_id: CHEBI:12992 alt_id: CHEBI:4196 def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." [] synonym: "D-hexose phosphate" EXACT [UniProt:] synonym: "D-Hexose phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02672 "KEGG COMPOUND" is_a: CHEBI:47878 [Term] id: CHEBI:4195 name: D-hexose 6-phosphate synonym: "D-Hexose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02965 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4194 is_a: CHEBI:47877 is_a: CHEBI:15965 [Term] id: CHEBI:17348 name: D-aldohexose 6-phosphate alt_id: CHEBI:12991 def: "Any D-aldose having a six-carbon chain with a phosphate group at C-6." [] synonym: "D-glycero-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-glycero-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:4195 is_a: CHEBI:2559 [Term] id: CHEBI:61667 name: D-hexopyranose 6-phosphate def: "Any D-hexose 6-phosphate in which the hexose is in the pyranose form." [] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3?,4?,5?,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-KNZZERQRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:4195 relationship: is_conjugate_acid_of CHEBI:61567 [Term] id: CHEBI:47877 name: hexose 6-phosphate is_a: CHEBI:47878 [Term] id: CHEBI:2559 name: aldohexose 6-phosphate synonym: "Aldohexose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03251 "KEGG COMPOUND" is_a: CHEBI:47877 [Term] id: CHEBI:59490 name: aldooctose phosphate def: "A phospho sugar consisting of any aldooctose bearing at least one phosphate substituent." [] synonym: "aldooctose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:59489 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate def: "The 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" [] synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo5P" RELATED [ChEBI:] synonym: "C8H15O11P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NALGOKZMFWIXAS-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:59490 relationship: has_functional_parent CHEBI:43577 [Term] id: CHEBI:59491 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate def: "The 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." [] synonym: "Kdo4P" RELATED [ChEBI:] synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O11P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15O11P/c9-2-3(10)6-5(11)4(19-20(15,16)17)1-8(14,18-6)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPGLVUORWCYWPW-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:59490 relationship: has_functional_parent CHEBI:43577 [Term] id: CHEBI:60573 name: alpha-D-Kdo-5P-OAll def: "The 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." [] synonym: "allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo-5P-All" RELATED [ChEBI:] synonym: "C11H19O11P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-6(13)9(22-23(17,18)19)8(21-11)7(14)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CACHEDPMDGQDBC-UEWQFTGXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" xref: Beilstein:4912027 "Beilstein Registry Number" is_a: CHEBI:59490 relationship: has_functional_parent CHEBI:43577 is_a: CHEBI:25384 is_a: CHEBI:63436 [Term] id: CHEBI:60574 name: alpha-D-Kdo-4P-OAll def: "The 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." [] synonym: "alpha-Kdo-4P-All" RELATED [ChEBI:] synonym: "allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19O11P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-7(22-23(17,18)19)8(14)9(21-11)6(13)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBVSDSKMAGYSKU-UEWQFTGXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" xref: Beilstein:4912025 "Beilstein Registry Number" is_a: CHEBI:59490 relationship: has_functional_parent CHEBI:43577 is_a: CHEBI:25384 is_a: CHEBI:63436 [Term] id: CHEBI:26187 name: polyprenyl phospho carbohydrate synonym: "polyprenyl phospho carbohydrates" RELATED [ChEBI:] is_a: CHEBI:26816 is_a: CHEBI:24397 is_a: CHEBI:16460 [Term] id: CHEBI:26185 name: polyprenyl glycosyl phosphate synonym: "polyprenyl glycosyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26187 [Term] id: CHEBI:15812 name: dolichyl beta-D-glucosyl phosphate alt_id: CHEBI:4689 alt_id: CHEBI:23880 alt_id: CHEBI:14191 def: "A polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichyl beta-D-glucosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-DVDHLLHCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10618 "KEGG GLYCAN" xref: KEGG COMPOUND:C01246 "KEGG COMPOUND" is_a: CHEBI:23875 relationship: is_conjugate_acid_of CHEBI:57525 is_a: CHEBI:26185 [Term] id: CHEBI:17298 name: dolichyl D-xylosyl phosphate alt_id: CHEBI:4687 alt_id: CHEBI:23878 alt_id: CHEBI:14196 alt_id: CHEBI:14195 def: "A dolichol phosphate that has formula C25H45O8P(C5H8)n." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichyl D-xylosyl phosphates" RELATED [ChEBI:] synonym: "C25H45O8P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C30H53O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNWDPUAQSUCTOR-ZZUDPSPVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01191 "KEGG COMPOUND" is_a: CHEBI:23875 relationship: is_conjugate_acid_of CHEBI:58096 is_a: CHEBI:26185 [Term] id: CHEBI:15809 name: dolichyl D-mannosyl phosphate alt_id: CHEBI:23885 alt_id: CHEBI:4694 alt_id: CHEBI:14201 alt_id: CHEBI:14194 def: "A polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component." [] synonym: "alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphoryloxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichyl D-mannosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "Dolichyl phosphate D-mannose" RELATED [KEGG COMPOUND:] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "C26H47O9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-JJMCDSPESA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10617 "KEGG GLYCAN" xref: KEGG COMPOUND:C03862 "KEGG COMPOUND" is_a: CHEBI:23875 relationship: is_conjugate_acid_of CHEBI:57523 is_a: CHEBI:26185 [Term] id: CHEBI:17624 name: dolichyl beta-D-mannosyl phosphate alt_id: CHEBI:23881 alt_id: CHEBI:4690 alt_id: CHEBI:14192 def: "A dolichyl D-mannosyl phosphate that has formula C31H55O9P." [] synonym: "Dolichyl beta-D-mannosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-DCNFWXCGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15809 relationship: is_conjugate_acid_of CHEBI:58211 [Term] id: CHEBI:17223 name: polyprenyl glucosyl phosphate alt_id: CHEBI:14863 alt_id: CHEBI:26204 alt_id: CHEBI:8320 synonym: "polyprenyl glucosyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26185 [Term] id: CHEBI:28690 name: beta-D-glucosyl undecaprenyl phosphate alt_id: CHEBI:22800 alt_id: CHEBI:10402 is_a: CHEBI:17223 [Term] id: CHEBI:61253 name: alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate def: "A polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group." [] synonym: "alpha-D-glucopyranosyl-diphospho-di-trans,poly-cis-undecaprenol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H102O12P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WADQQVAMGZIDFQ-ZMDJJFASSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9537354 "PubMed citation" is_a: CHEBI:17223 relationship: is_conjugate_acid_of CHEBI:61254 [Term] id: CHEBI:16046 name: alpha-D-galactosyl undecaprenyl diphosphate alt_id: CHEBI:22383 alt_id: CHEBI:12315 alt_id: CHEBI:10240 def: "A polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment." [] synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-diphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C61H102O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WADQQVAMGZIDFQ-NOHJVBJWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04507 "KEGG COMPOUND" is_a: CHEBI:26185 relationship: is_conjugate_acid_of CHEBI:57617 [Term] id: CHEBI:16402 name: beta-D-mannosyl decaprenyl phosphate alt_id: CHEBI:12385 alt_id: CHEBI:22810 alt_id: CHEBI:10409 is_a: CHEBI:26185 [Term] id: CHEBI:24274 name: glucosaminylphosphodolichol is_a: CHEBI:23875 is_a: CHEBI:26185 [Term] id: CHEBI:17198 name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate alt_id: CHEBI:4688 alt_id: CHEBI:23879 alt_id: CHEBI:14193 def: "A glucosaminylphosphodolichol that has formula C28H50NO9P(C5H8)n." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C28H50NO9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H58NO9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJAFYRSZBSGAET-QQFUYBAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04678 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58050 is_a: CHEBI:24274 [Term] id: CHEBI:18278 name: N-acetyl-D-glucosaminyldiphosphodolichol alt_id: CHEBI:21535 alt_id: CHEBI:12458 alt_id: CHEBI:7136 alt_id: CHEBI:12568 def: "A glucosaminylphosphodolichol that has formula C28H51NO12P2(C5H8)n." [] synonym: "N-Acetyl-D-glucosaminyl-diphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyldiphosphodolichol" EXACT [KEGG COMPOUND:] synonym: "C28H51NO12P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H59NO12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSVKTXNITHYTDN-QQFUYBAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00001 "KEGG GLYCAN" xref: KEGG COMPOUND:C04500 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58427 is_a: CHEBI:24274 [Term] id: CHEBI:53028 name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate." [] synonym: "4-deoxy-4-formamido-1-O-(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl phosphate alpha-L-Ara4FN" RELATED [KEGG COMPOUND:] synonym: "C61H100NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:46992 is_a: CHEBI:26185 relationship: is_conjugate_acid_of CHEBI:58909 [Term] id: CHEBI:47039 name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate that has formula C60H100NO7P." [] synonym: "4-amino-4-deoxy-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl phosphate alpha-L-Ara4N" RELATED [KEGG COMPOUND:] synonym: "C60H100NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-KIBZDBDJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16157 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:46992 relationship: has_functional_parent CHEBI:16591 is_a: CHEBI:26185 relationship: is_tautomer_of CHEBI:58711 [Term] id: CHEBI:60469 name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate having eleven prenyl units and 4-deoxy-4-formamido-alpha-L-arabinopyranosyl as the glycosyl moiety." [] synonym: "4-deoxy-4-formamido-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H100NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26185 relationship: is_conjugate_acid_of CHEBI:60394 [Term] id: CHEBI:60472 name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety." [] synonym: "4-amino-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-MEKAZKDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26185 relationship: is_tautomer_of CHEBI:60463 [Term] id: CHEBI:62422 name: N-acetyl-D-fucosaminyl undecaprenyl diphosphate def: "A polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage." [] synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2-acetamido-2,6-dideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-DD-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H105NO11P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTRCKQFHHUDBPZ-YOZHXUPDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26185 relationship: is_conjugate_acid_of CHEBI:62249 [Term] id: CHEBI:26186 name: polyprenyl phospho oligosaccharide synonym: "polyprenyl phospho oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:26187 is_a: CHEBI:16916 [Term] id: CHEBI:15926 name: dolichyl diphosphooligosaccharide alt_id: CHEBI:4692 alt_id: CHEBI:25678 alt_id: CHEBI:23882 alt_id: CHEBI:14198 alt_id: CHEBI:14694 synonym: "dolichyl diphosphooligosaccharides" RELATED [ChEBI:] synonym: "Oligosaccharide-PP-Dol" RELATED [KEGG COMPOUND:] synonym: "Dolichyl diphosphooligosaccharide" EXACT [KEGG COMPOUND:] synonym: "Oligosaccharide-diphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "C36H63N2O17P2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04213 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57570 is_a: CHEBI:26186 [Term] id: CHEBI:23102 name: chitobiosyldiphosphodolichol is_a: CHEBI:23875 is_a: CHEBI:37531 is_a: CHEBI:15926 relationship: has_functional_parent CHEBI:50674 [Term] id: CHEBI:18341 name: diacetylchitobiosyldiphosphodolichol alt_id: CHEBI:7069 alt_id: CHEBI:13963 alt_id: CHEBI:23659 alt_id: CHEBI:21446 def: "A chitobiosyldiphosphodolichol compound having two acetyl substituents in unspecified positions." [] synonym: "diacetylchitobiosyldiphosphodolichols" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:23101 is_a: CHEBI:23102 [Term] id: CHEBI:458 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:12427 name: N,N'-diacetylchitobiosyldiphosphodolichol def: "A diacetylchitobiosyldiphosphodolichol that has formula C36H64N2O17P2(C5H8)n." [] synonym: "N,N'-Diacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:] synonym: "C36H64N2O17P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C41H72N2O17P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBRZRKKUHJLMCY-HRUJLXCPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00002 "KEGG GLYCAN" xref: KEGG COMPOUND:C04537 "KEGG COMPOUND" is_a: CHEBI:18341 relationship: is_conjugate_acid_of CHEBI:57269 [Term] id: CHEBI:10248 name: alpha-D-glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:18824 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:18825 name: (alpha-D-glucosyl)3-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:28049 name: (alpha-D-mannosyl)2-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18826 alt_id: CHEBI:460 is_a: CHEBI:18341 [Term] id: CHEBI:37632 name: (alpha-D-mannosyl)3-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18827 alt_id: CHEBI:461 is_a: CHEBI:18341 [Term] id: CHEBI:37633 name: (alpha-D-mannosyl)4-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18828 alt_id: CHEBI:462 def: "A diacetylchitobiosyldiphosphodolichol that has formula C71H122N2O42P2." [] synonym: "(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:] synonym: "C56H98N2O42P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYPTQKNNHAOBO-ANCZOWNESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05864 "KEGG COMPOUND" is_a: CHEBI:18341 [Term] id: CHEBI:37634 name: (alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18829 alt_id: CHEBI:463 is_a: CHEBI:18341 [Term] id: CHEBI:37635 name: (alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:464 alt_id: CHEBI:18830 is_a: CHEBI:18341 [Term] id: CHEBI:37636 name: (alpha-D-mannosyl)7-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:465 alt_id: CHEBI:18831 is_a: CHEBI:18341 [Term] id: CHEBI:37637 name: (alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18832 alt_id: CHEBI:466 is_a: CHEBI:18341 [Term] id: CHEBI:37638 name: (alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18833 alt_id: CHEBI:467 is_a: CHEBI:18341 [Term] id: CHEBI:22392 name: alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:28067 name: alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:22408 alt_id: CHEBI:10265 def: "A diacetylchitobiosyldiphosphodolichol that has formula C53H92N2O27P2." [] synonym: "alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:] synonym: "C38H68N2O27P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXNPFZYOWOXRQK-WPFSCCOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00004 "KEGG GLYCAN" xref: KEGG COMPOUND:C05861 "KEGG COMPOUND" is_a: CHEBI:18341 [Term] id: CHEBI:27896 name: alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:10266 alt_id: CHEBI:22409 is_a: CHEBI:18341 [Term] id: CHEBI:18396 name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:22809 alt_id: CHEBI:10408 alt_id: CHEBI:12347 def: "A diacetylchitobiosyldiphosphodolichol that has formula C32H58N2O22P2(C5H8)n." [] synonym: "beta-1,4-D-Mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:] synonym: "C32H58N2O22P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBCFQGXXHOGEH-LSMBNOQWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00003 "KEGG GLYCAN" xref: KEGG COMPOUND:C05860 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58472 is_a: CHEBI:18341 [Term] id: CHEBI:21165 name: GDP-alpha-D-mannosylchitobiosyldiphosphodolichol is_a: CHEBI:35244 is_a: CHEBI:23102 [Term] id: CHEBI:53019 name: glycan G00008 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(Glc)3(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C113H192N2O77P2" RELATED FORMULA [ChEBI:] synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)71(141)89(53(32-125)175-101)180-100-58(114-42(7)128)70(140)90(52(31-124)174-100)181-110-88(158)96(69(139)57(179-110)36-164-103-85(155)95(184-107-84(154)79(149)92(55(34-127)177-107)183-105-81(151)73(143)61(131)45(24-117)167-105)68(138)56(178-103)35-163-102-83(153)78(148)91(54(33-126)176-102)182-104-80(150)72(142)60(130)44(23-116)166-104)187-112-99(77(147)65(135)48(27-120)172-112)190-113-98(76(146)64(134)49(28-121)173-113)189-109-86(156)93(66(136)50(29-122)170-109)185-108-87(157)94(67(137)51(30-123)169-108)186-111-97(75(145)63(133)47(26-119)171-111)188-106-82(152)74(144)62(132)46(25-118)168-106/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19+/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82-,83+,84+,85+,86+,87-,88+,89-,90-,91-,92-,93+,94+,95+,96+,97-,98+,99+,100+,101-,102+,103+,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSRIEQBVNYLVDQ-PCAUIPACSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00008 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:53020 name: glycan G10599 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(Glc)2(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:] synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)68(133)85(51(31-118)165-96)170-95-56(108-41(7)121)67(132)86(50(30-117)164-95)171-105-84(149)92(177-106-94(73(138)62(127)46(26-113)162-106)179-107-93(72(137)61(126)47(27-114)163-107)178-104-83(148)90(64(129)49(29-116)161-104)176-103-82(147)89(63(128)48(28-115)160-103)174-101-78(143)71(136)60(125)45(25-112)159-101)66(131)55(169-105)35-155-98-81(146)91(175-102-80(145)75(140)88(53(33-120)167-102)173-100-77(142)70(135)59(124)44(24-111)158-100)65(130)54(168-98)34-154-97-79(144)74(139)87(52(32-119)166-97)172-99-76(141)69(134)58(123)43(23-110)157-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96-,97+,98+,99-,100-,101-,102-,103-,104-,105+,106-,107-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MICPZJKUQZOIEV-UNWWXCMNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10599 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:53022 name: glycan G00006 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched heptasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:] synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYPTQKNNHAOBO-ANCZOWNESA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00006 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:53023 name: glycan G10595 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "C77H132N2O47P2" RELATED FORMULA [ChEBI:] synonym: "C72H124N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/b32-15+,33-17+,34-19+/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76-,77-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRFNILJLLHZHCH-DIYMVKKISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10595 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:53742 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(GlcNAc)2(Man)3(PP-Dol)" RELATED [KEGG GLYCAN:] synonym: "C59H102N2O32P2" RELATED FORMULA [ChEBI:] synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/b29-15+,30-17+,31-19+/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGHYELQSGASRRD-KMFPLLRNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G00005 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:59081 name: alpha-Gal-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(Gal)1(Glc)1(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:] synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEZCRGFNRYRNO-JCKXUJHXSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G04083 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:59085 name: alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)2(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-74-83(69,70)82-84(71,72)81-51-39(55-33(8)60)43(64)48(36(25-58)77-51)79-50-38(54-32(7)59)42(63)49(35(24-57)76-50)80-53-47(68)45(66)41(62)37(78-53)26-73-52-46(67)44(65)40(61)34(23-56)75-52/h13,15,17,19,31,34-53,56-58,61-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,59)(H,55,60)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51?,52+,53+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICYFCNYPVWLQIE-DFLWHISNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G12702 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:59088 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)7(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "C83H142N2O52P2" RELATED FORMULA [ChEBI:] synonym: "C78H134N2O52P2(C5H5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/b33-15+,34-17+,35-19+/t36?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80+,81-,82-,83-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYYAJLOGRNTHW-ZEWZEXCSSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10596 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:59091 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "(GlcNAc)2(Man)8(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C89H152N2O57P2" RELATED FORMULA [ChEBI:] synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/b34-15+,35-17+,36-19+/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLWXJDCXVHBGU-WSCSDPMKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10597 "KEGG GLYCAN" is_a: CHEBI:15926 [Term] id: CHEBI:59093 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-alpha-GlcpNAc(PP-Dol)" RELATED [ChEBI:] synonym: "(GlcNAc)2 (Man)9 (PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "C95H162N2O62P2" RELATED FORMULA [ChEBI:] synonym: "C90H154N2O62P2(C5H5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/b35-15+,36-17+,37-19+/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86-,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJWUBPJLKOKNEN-QFDIRLSWSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G00007 "KEGG GLYCAN" xref: KEGG COMPOUND:C05868 "KEGG COMPOUND" is_a: CHEBI:15926 [Term] id: CHEBI:61895 name: beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C42H74N2O22P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61934 [Term] id: CHEBI:61898 name: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61935 [Term] id: CHEBI:61900 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61937 [Term] id: CHEBI:61901 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H114N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61942 [Term] id: CHEBI:61906 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H124N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61943 [Term] id: CHEBI:61915 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man7GlcNAc2 branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C78H134N2O52P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61944 [Term] id: CHEBI:61919 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61945 [Term] id: CHEBI:61921 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C90H154N2O62P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61946 [Term] id: CHEBI:61925 name: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C96H164N2O67P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C101H172N2O67P2/c1-35(2)13-9-14-36(3)15-10-16-37(4)17-11-18-38(5)19-12-20-39(6)21-22-147-171(141,142)170-172(143,144)169-91-55(103-41(8)115)67(127)81(51(32-113)157-91)160-90-54(102-40(7)114)66(126)82(50(31-112)156-90)161-97-80(140)85(164-100-89(74(134)62(122)47(28-109)154-100)168-101-88(73(133)61(121)48(29-110)155-101)167-96-79(139)83(63(123)49(30-111)151-96)162-93-75(135)68(128)56(116)42(23-104)148-93)65(125)53(159-97)33-145-92-78(138)84(163-99-87(72(132)60(120)46(27-108)153-99)166-95-77(137)70(130)58(118)44(25-106)150-95)64(124)52(158-92)34-146-98-86(71(131)59(119)45(26-107)152-98)165-94-76(136)69(129)57(117)43(24-105)149-94/h13,15,17,19,39,42-101,104-113,116-140H,9-12,14,16,18,20-34H2,1-8H3,(H,102,114)(H,103,115)(H,141,142)(H,143,144)/b36-15+,37-17+,38-19-/t39?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91?,92+,93-,94-,95-,96-,97+,98+,99-,100-,101-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMFREIZLXBMAEK-HUSDRQNOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61947 [Term] id: CHEBI:61927 name: alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19-/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEZCRGFNRYRNO-CHLSTHFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61948 [Term] id: CHEBI:61932 name: alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." [] synonym: "alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101?,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWQYTKPSACUUIX-DIKZDDJXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15997856 "PubMed citation" is_a: CHEBI:15926 relationship: is_conjugate_acid_of CHEBI:61949 [Term] id: CHEBI:27720 name: tris(phosphoglyceryl)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18838 alt_id: CHEBI:294 is_a: CHEBI:26186 [Term] id: CHEBI:27738 name: tris(phosphoglyceryl)n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18839 alt_id: CHEBI:295 is_a: CHEBI:26186 [Term] id: CHEBI:28467 name: tris[glycosyl(phosphoglyceryl)]n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18840 alt_id: CHEBI:296 is_a: CHEBI:26186 [Term] id: CHEBI:15696 name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:22799 alt_id: CHEBI:10401 alt_id: CHEBI:12376 def: "A polyprenyl glycosyl diphosphate having beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment." [] synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C69H115NO17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCCUHBMBRNBLG-DOEOOMFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04830 "KEGG COMPOUND" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:59985 [Term] id: CHEBI:16073 name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:7185 alt_id: CHEBI:21598 alt_id: CHEBI:12553 def: "A polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C71H118N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CALMUTCFVFZDOC-NFHVHFPYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04881 "KEGG COMPOUND" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:60057 [Term] id: CHEBI:61201 name: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol def: "A polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol." [] synonym: "alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C79H130O28P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZESDHPZHQIIGZ-LNZPCPEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7683019 "PubMed citation" xref: CiteXplore:18854951 "PubMed citation" xref: CiteXplore:9537354 "PubMed citation" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61227 [Term] id: CHEBI:61211 name: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol def: "An oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol." [] synonym: "D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol" RELATED [ChEBI:] synonym: "beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "C85H140O33P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFMBRXXBELNQLT-OAHMHHMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1657892 "PubMed citation" xref: CiteXplore:7683019 "PubMed citation" xref: CiteXplore:18854951 "PubMed citation" xref: CiteXplore:9537354 "PubMed citation" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61230 [Term] id: CHEBI:62858 name: 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol def: "An oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative." [] synonym: "4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "4,6-O-(1-carboxyethylidene)-beta-D-mannopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "C88H142O35P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIYSMWRELQLQLB-JFOSXXDBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1657892 "PubMed citation" is_a: CHEBI:26186 relationship: has_functional_parent CHEBI:61211 relationship: is_conjugate_acid_of CHEBI:62860 [Term] id: CHEBI:61240 name: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol def: "A polyprenyl phospho oligosaccharide that is a disaccharide consisting of two glucose residues linked via a diphospho group to undecaprenol." [] synonym: "beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H112O17P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHYLATBINJGPSB-DJAXFCFISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8759843 "PubMed citation" xref: CiteXplore:1087284 "PubMed citation" xref: CiteXplore:11001941 "PubMed citation" xref: CiteXplore:10485283 "PubMed citation" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61247 [Term] id: CHEBI:61251 name: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol def: "A polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol." [] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C73H122O22P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USQFNTGHPUIHAS-KQIVHAJBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8759843 "PubMed citation" xref: CiteXplore:1087284 "PubMed citation" xref: CiteXplore:11001941 "PubMed citation" xref: CiteXplore:10485283 "PubMed citation" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61252 [Term] id: CHEBI:61533 name: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units." [] synonym: "4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-OO-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphory)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C79H129N3O22P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78?,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSONHUYFSWYIME-BINAQSQKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61496 [Term] id: CHEBI:61561 name: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol alt_id: CHEBI:62960 def: "A polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units." [] synonym: "2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-ManpNAcA-(1->4)-alpha-D-GlcpNAc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol" RELATED [ChEBI:] synonym: "C71H116N2O18P2" RELATED FORMULA [ChEBI:] synonym: "C71H116N2O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGGNUSEBUZFTR-YETNCWQZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:61495 [Term] id: CHEBI:62425 name: alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." [] synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "C69H115NO16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILEUMOHGJLLHBD-ZBMKVMBCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:62256 [Term] id: CHEBI:62427 name: alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." [] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C75H125NO20P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNYZURGNSGTSC-AVKZOUTASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:62257 [Term] id: CHEBI:62430 name: alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." [] synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:] synonym: "C81H135NO24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKQRBXXUTZUYJO-ISYBSGIBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:62258 [Term] id: CHEBI:62435 name: 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage." [] synonym: "2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate" RELATED [ChEBI:] synonym: "C73H119N3O17P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHNAHLCSIUJLNH-BLNXMJBZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26186 [Term] id: CHEBI:64892 name: 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate def: "A polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units." [] synonym: "2-acetamido-4-O-{2-acetamido-2-deoxy-6-O-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-beta-D-mannopyranosyl}-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "prenyl-P-P-GlcNAc-ManNAc-P-Gro" RELATED [MetaCyc:] synonym: "C74H125N2O22P3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64?,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBAAEKNACXMQRG-SJVIKZLLSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-5802 "MetaCyc" is_a: CHEBI:26186 relationship: is_conjugate_acid_of CHEBI:64879 [Term] id: CHEBI:24962 name: ketoaldonic acid phosphate synonym: "ketoaldonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:16925 name: 6-phospho-5-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:12116 alt_id: CHEBI:12229 alt_id: CHEBI:19551 alt_id: CHEBI:2230 alt_id: CHEBI:1075 alt_id: CHEBI:20751 def: "A ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position." [] synonym: "2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "5-Dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "5-dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLUPOJQIFXQXIT-CVYQJGLWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04456 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57949 is_a: CHEBI:24962 [Term] id: CHEBI:18069 name: 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid alt_id: CHEBI:11552 alt_id: CHEBI:1494 alt_id: CHEBI:11788 alt_id: CHEBI:20006 def: "A ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position." [] synonym: "3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-octulosonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [ChEBI:] synonym: "3-deoxy-D-manno-octulosonate 8-phosphate" RELATED [ChEBI:] synonym: "C8H15O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNBXJBOAIDPME-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04478 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58368 is_a: CHEBI:24962 [Term] id: CHEBI:18150 name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid alt_id: CHEBI:11785 alt_id: CHEBI:11544 alt_id: CHEBI:29477 alt_id: CHEBI:20003 alt_id: CHEBI:1053 alt_id: CHEBI:11786 alt_id: CHEBI:19523 def: "A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position." [] synonym: "3-deoxy-D-arabino-heptulosonate-7-phosphate" RELATED [ChemIDplus:] synonym: "3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-Dahp" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-arabino-heptulosonic acid 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-arabino-heptulonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "DAHP" RELATED [KEGG COMPOUND:] synonym: "C7H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWIPEXIFFQAQZ-PUFIMZNGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9347056 "Beilstein Registry Number" xref: KEGG COMPOUND:2627-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C04691 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2627-73-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58394 is_a: CHEBI:24962 [Term] id: CHEBI:17860 name: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:1057 alt_id: CHEBI:11548 alt_id: CHEBI:19528 def: "A ketoaldonic acid phosphate that has formula C6H11O9P." [] synonym: "6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01286 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 is_a: CHEBI:24962 relationship: is_conjugate_acid_of CHEBI:58298 [Term] id: CHEBI:15925 name: 2-dehydro-3-deoxy-6-phospho-D-gluconic acid alt_id: CHEBI:12227 alt_id: CHEBI:11543 alt_id: CHEBI:1051 alt_id: CHEBI:19522 alt_id: CHEBI:11551 def: "The 5-phospho derivative of 2-dehydro-D-gluconic acid." [] synonym: "Kdpg intermediate" RELATED [ChemIDplus:] synonym: "3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate" RELATED [ChemIDplus:] synonym: "2-Keto-3-deoxy-6-phosphogluconate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "6-Phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [ChEBI:] synonym: "2-keto-3-deoxy-6-phosphogluconate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27244-54-8 "CAS Registry Number" xref: ChEMBL:743689 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04442 "KEGG COMPOUND" is_a: CHEBI:24962 relationship: has_functional_parent CHEBI:27469 relationship: is_conjugate_acid_of CHEBI:57569 [Term] id: CHEBI:15865 name: 6-phospho-2-dehydro-D-gluconate(1-) alt_id: CHEBI:12228 def: "A ketoaldonic acid phosphate that has formula C6H10O10P." [] synonym: "6-O-phosphono-D-fructosonate" RELATED [ChEBI:] synonym: "6-O-phosphono-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24962 relationship: is_conjugate_base_of CHEBI:2229 relationship: is_conjugate_acid_of CHEBI:20750 [Term] id: CHEBI:2229 name: 6-phospho-2-dehydro-D-gluconic acid def: "A ketoaldonic acid phosphate that has formula C6H11O10P." [] synonym: "6-Phospho-2-dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "6-O-phosphono-D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructosonic acid" RELATED [ChEBI:] synonym: "2-Dehydro-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01218 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27469 is_a: CHEBI:24962 relationship: is_conjugate_acid_of CHEBI:15865 [Term] id: CHEBI:20750 name: 6-phospho-2-dehydro-D-gluconate(3-) def: "A ketoaldonic acid phosphate that has formula C6H8O10P." [] synonym: "6-O-phosphonato-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-fructosonate" RELATED [ChEBI:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6609981 "Beilstein Registry Number" is_a: CHEBI:24962 relationship: is_conjugate_base_of CHEBI:15865 [Term] id: CHEBI:41584 name: 6-O-phosphono-beta-D-psicofuranosonic acid is_a: CHEBI:24962 [Term] id: CHEBI:63322 name: 4-phospho-3-dehydro-L-erythronic acid def: "The ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group." [] synonym: "4-O-phosphono-L-erythr-3-ulosonic acid" RELATED [IUPAC:] synonym: "6-O-phosphono-D-xylo-hex-4-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-L-erythronic acid 4-phosphate" RELATED [ChEBI:] synonym: "3-keto-L-erythronic acid 4-phosphate" RELATED [ChEBI:] synonym: "C4H7O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMTGVDDLBJESIT-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:163226 "PubMed citation" is_a: CHEBI:24962 relationship: has_functional_parent CHEBI:49058 [Term] id: CHEBI:16916 name: oligosaccharide phosphate alt_id: CHEBI:14693 alt_id: CHEBI:7760 alt_id: CHEBI:25677 def: "An oligosaccharide derivative in which at least one hydroxy group has been phosphorylated." [] synonym: "oligosaccharide phosphates" RELATED [ChEBI:] synonym: "oligosaccharide phosphate" EXACT [UniProt:] is_a: CHEBI:63563 is_a: CHEBI:26816 [Term] id: CHEBI:59284 name: E. coli strain F470 LPS core oligosaccharide 1 def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." [] synonym: "E. coli R1 OS 1 core" RELATED [ChEBI:] synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLHOMHGPUEVGI-HWBUVGAXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59309 name: E. coli strain F576 LPS core oligosaccharide def: "A phosphorylated branched thirteen-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "E. coli R2 core" RELATED [ChEBI:] synonym: "alpha-D-GlupNAc-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Glup-(->2)-alpha-D-Glup-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:] synonym: "C87H151N3O83P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTAHWKCXLUVZPO-QFNIELJZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59316 name: E. coli strain F653 LPS core oligosaccharide 1 def: "A phosphorylated branched twelve-membered oligosaccharide consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653." [] synonym: "alpha-D-GlupN-(1->3)-[alpha-D-Glup-(1->2)-alpha-D-Glup-(1->2)]-alpha-D-Galp-(1->3)-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)]-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-a-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "E. coli R3 OS 1 core" RELATED [ChEBI:] synonym: "C79H139N3O77P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H139N3O77P4/c80-29-39(105)33(99)22(7-87)136-67(29)148-59-38(104)26(11-91)140-75(65(59)152-74-62(44(110)35(101)24(9-89)139-74)151-70-47(113)42(108)34(100)23(8-88)137-70)147-58-37(103)25(10-90)138-71(48(58)114)149-61-50(116)73(145-54(64(61)158-162(127,128)129)20(97)12-133-69-46(112)43(109)45(111)51(143-69)16(93)3-83)150-60-49(115)72(144-53(18(95)5-85)63(60)157-161(124,125)126)146-57-21(153-79(77(119)120)1-15(92)32(98)52(154-79)17(94)4-84)2-78(76(117)118,155-55(57)19(96)6-86)135-14-28-56(156-160(121,122)123)41(107)31(82)66(142-28)134-13-27-36(102)40(106)30(81)68(141-27)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZSZZMQSTXNAIN-NXQKLZQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59318 name: E. coli strain F2513 LPS core oligosaccharide def: "A phosphorylated branched twelve-membered oligosaccharide consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." [] synonym: "alpha-Kdop-(2->4)-[beta-D-Galp-(1->3)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:] synonym: "E. coli R4 core" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2,4-dideoxy-1-O-phosphono-alpha-D-xylo-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLHOMHGPUEVGI-QELSFTBISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59320 name: Salmonella enterica sv. Minnesota LPS core oligosaccharide def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota." [] synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->6)-[alpha-D-Glup-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno -heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Salmonella enterica R1 core" RELATED [ChEBI:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(103)36(101)26(141-67(29)159-163(130,131)132)12-134-66-30(81)39(104)57(156-160(121,122)123)28(143-66)14-136-78(76(117)118)2-21(153-79(77(119)120)1-15(90)31(96)53(154-79)17(92)4-83)58(56(155-78)19(94)6-85)147-72-50(115)60(64(157-161(124,125)126)54(145-72)18(93)5-84)150-73-51(116)61(65(158-162(127,128)129)55(146-73)20(95)11-133-69-47(112)42(107)45(110)52(144-69)16(91)3-82)149-71-49(114)59(37(102)27(142-71)13-135-68-46(111)40(105)32(97)22(7-86)137-68)148-74-63(44(109)35(100)24(9-88)139-74)152-75-62(43(108)34(99)25(10-89)140-75)151-70-48(113)41(106)33(98)23(8-87)138-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGRNNZCUXGUHRJ-TUCDDBJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59421 name: beta-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "A 1,4'-bisphosphorylated glucosamine disaccharide corresponding to the carbohydrate portion of E. coli J-5 lipid A." [] synonym: "beta-GlcN-4P-(1-6)-alpha-GlcN-1P" RELATED [ChEBI:] synonym: "2-amino-6-O-(2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26N2O15P2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N2O15P2/c13-5-8(17)7(16)4(27-12(5)29-31(22,23)24)2-25-11-6(14)9(18)10(3(1-15)26-11)28-30(19,20)21/h3-12,15-18H,1-2,13-14H2,(H2,19,20,21)(H2,22,23,24)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOXZUYOOTJSKKW-GQJDJNEMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8406846 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:16916 [Term] id: CHEBI:59464 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo def: "A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L3, 7, 9 OS" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep(1->3)]-L-alpha-D-Hep(1->5)-alphaKdo" RELATED [ChEBI:] synonym: "Core oligosaccharide N. meningitis L3,7,9 type" RELATED [ChEBI:] synonym: "C58H100N3O48P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKRDBMVPRFCOMS-NLBRRBSPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59483 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp(1->4)-beta-D-Glcp(1->4)-\{alpha-D-GlcpNAc(1->2)-[alpha-D-Glcp(1->3)]-7-PEA-L-alpha-D-Hepp-(1->3)\}-L-alpha-D-Hepp-(1->5)-alpha-Kdo def: "A branched nonasaccharide corresponding to the core oligosaccharide of N. meningitis L2 type." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal(1->4)-beta-D-Glc(1->4)-[alpha-D-Glc(1->3)]-7-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo" RELATED [ChEBI:] synonym: "Core oligosaccharide N. meningitis L2 type" RELATED [ChEBI:] synonym: "C64H110N3O53P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H110N3O53P/c1-15(76)66-27-33(86)29(82)21(8-70)104-55(27)119-54-51(116-58-39(92)36(89)31(84)23(10-72)106-58)41(94)44(20(81)14-103-121(100,101)102-4-3-65)110-62(54)117-52-43(96)61(111-45-17(78)5-64(99,63(97)98)120-47(45)19(80)7-69)112-46(18(79)6-68)53(52)118-59-40(93)37(90)49(26(13-75)109-59)114-60-42(95)50(32(85)24(11-73)107-60)115-56-28(67-16(2)77)34(87)48(25(12-74)108-56)113-57-38(91)35(88)30(83)22(9-71)105-57/h17-62,68-75,78-96,99H,3-14,65H2,1-2H3,(H,66,76)(H,67,77)(H,97,98)(H,100,101)/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62-,64-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYDSPEOVMRHSLP-CKQBTTMUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:59257 name: alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P def: "A trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella." [] synonym: "alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O21P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37O21P/c21-1-4(23)14-10(28)9(27)11(29)19(39-14)36-3-5(24)15-17(41-42(33,34)35)16(13(31)18(32)38-15)40-20-12(30)8(26)7(25)6(2-22)37-20/h4-32H,1-3H2,(H2,33,34,35)/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZELTWDGCNLKHSH-SZCITUTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:63571 [Term] id: CHEBI:59615 name: 6P-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "An oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6P-[beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "PO4-6-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C18H33O19P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33O19P/c19-1-4-7(21)9(23)12(26)17(34-4)37-15-8(22)6(3-32-38(29,30)31)35-18(13(15)27)36-14-5(2-20)33-16(28)11(25)10(14)24/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7+,8+,9+,10-,11+,12-,13-,14-,15+,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPRPEQRSDHTXEP-SJIFLGHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 relationship: has_role CHEBI:53000 is_a: CHEBI:63571 [Term] id: CHEBI:59617 name: 6-P-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "A tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "alpha-L-arabinofuranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-6-O-phosohono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-arabinosyl-(1->2)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "6-P-[alpha-L-Ara-(1->2)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "PO4-6-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] synonym: "C23H41O23P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41O23P/c24-1-5-9(27)12(30)19(46-21-15(33)10(28)6(2-25)41-21)23(42-5)45-18-11(29)8(4-39-47(36,37)38)43-22(16(18)34)44-17-7(3-26)40-20(35)14(32)13(17)31/h5-35H,1-4H2,(H2,36,37,38)/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17-,18+,19-,20+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPIVIAUCLQNKS-CLAPQHCWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 relationship: has_role CHEBI:53000 is_a: CHEBI:63567 [Term] id: CHEBI:59619 name: 6-P-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "A pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan." [] synonym: "beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-P-[beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "PO(4)-6-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] synonym: "C30H53O29P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53O29P/c31-1-6-11(35)15(39)18(42)27(52-6)57-23-12(36)7(2-32)53-28(19(23)43)58-24-13(37)8(3-33)54-29(20(24)44)59-25-14(38)10(5-50-60(47,48)49)55-30(21(25)45)56-22-9(4-34)51-26(46)17(41)16(22)40/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIPZPQDQLCALD-UTVNXLNESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 relationship: has_role CHEBI:53000 is_a: CHEBI:63566 [Term] id: CHEBI:59946 name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo def: "A branched hexasaccharide corresponding to part of the lipooligosaccharide from N. gonorrhoeae L8." [] synonym: "N. gonorrhoeae L8 LOS oligosaccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-N-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-Glc(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-alpha-Kdo" RELATED [ChEBI:] synonym: "C44H77N2O38P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H77N2O38P/c1-11(53)46-19-22(60)20(58)16(8-50)73-38(19)82-37-35(84-85(70,71)72-3-2-45)27(65)29(13(55)5-47)76-42(37)80-34-28(66)41(77-30-12(54)4-44(69,43(67)68)83-32(30)15(57)7-49)78-31(14(56)6-48)36(34)81-40-26(64)24(62)33(18(10-52)75-40)79-39-25(63)23(61)21(59)17(9-51)74-39/h12-42,47-52,54-66,69H,2-10,45H2,1H3,(H,46,53)(H,67,68)(H,70,71)/t12-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GITSKHJBUVKZQB-FRSBDMLLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18642671 "PubMed citation" is_a: CHEBI:16916 [Term] id: CHEBI:60383 name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "A six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached." [] synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:] synonym: "(GlcN)2 (Kdo)4 (P)2" RELATED [KEGG GLYCAN:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H74N2O43P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H74N2O43P2/c45-21-28(61)25(58)19(80-36(21)89-91(74,75)76)9-77-35-22(46)29(62)34(88-90(71,72)73)20(81-35)10-79-42(38(65)66)3-17(26(59)32(85-42)15(54)7-49)83-44(40(69)70)4-18(82-43(39(67)68)2-12(51)24(57)31(86-43)14(53)6-48)27(60)33(87-44)16(55)8-78-41(37(63)64)1-11(50)23(56)30(84-41)13(52)5-47/h11-36,47-62H,1-10,45-46H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,71,72,73)(H2,74,75,76)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTLSYBUGJYOKCZ-JONMGTORSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" xref: KEGG GLYCAN:G05419 "KEGG GLYCAN" is_a: CHEBI:16916 relationship: has_role CHEBI:53000 is_a: CHEBI:22485 [Term] id: CHEBI:60381 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo(2->4)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:] synonym: "C40H65N2O35P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N2O35P/c1-11(46)41-21-27(56)24(53)19(70-33(21)58)9-68-34-22(42-12(2)47)28(57)32(77-78(65,66)67)20(71-34)10-69-38(35(59)60)4-17(25(54)30(74-38)15(50)7-44)73-40(37(63)64)5-18(26(55)31(76-40)16(51)8-45)72-39(36(61)62)3-13(48)23(52)29(75-39)14(49)6-43/h13-34,43-45,48-58H,3-10H2,1-2H3,(H,41,46)(H,42,47)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAQWULMIRVNUIZ-HDORSMDSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:53000 is_a: CHEBI:16916 [Term] id: CHEBI:60391 name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc def: "An amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:] synonym: "C48H77N2O42P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H77N2O42P/c1-13(54)49-25-32(67)29(64)23(84-39(25)69)11-81-40-26(50-14(2)55)33(68)38(92-93(78,79)80)24(85-40)12-83-46(42(72)73)5-21(30(65)36(89-46)19(60)9-53)87-48(44(76)77)6-22(86-47(43(74)75)4-16(57)28(63)35(90-47)18(59)8-52)31(66)37(91-48)20(61)10-82-45(41(70)71)3-15(56)27(62)34(88-45)17(58)7-51/h15-40,51-53,56-69H,3-12H2,1-2H3,(H,49,54)(H,50,55)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,78,79,80)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHKTRMPVHYCSJ-MRKOSLCGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61714 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "A six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." [] synonym: "Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcN)2 (Kdo)3 (P)2" RELATED [KEGG GLYCAN:] synonym: "C36H62N2O36P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62N2O36P2/c37-17-23(50)21(48)15(67-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(68-29)8-66-35(32(54)55)3-14(22(49)26(71-35)12(44)5-40)69-36(33(56)57)2-10(42)20(47)27(72-36)13(45)6-65-34(31(52)53)1-9(41)19(46)25(70-34)11(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCQHUPKFPXAXQC-QHJNOUJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" xref: KEGG GLYCAN:G02970 "KEGG GLYCAN" is_a: CHEBI:22485 is_a: CHEBI:16916 relationship: has_role CHEBI:59132 [Term] id: CHEBI:61860 name: beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha def: "A tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue." [] synonym: "beta-D-glucopyranosyl-(1->4)-[glycerol-2-phosphate->3][alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranoside" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:] synonym: "beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Galp-(1->4)-beta-L-Rhap" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H49O24P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(=O)OC(CO)CO)O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H49O24P/c1-7-12(32)14(34)18(38)25(44-7)49-23-22(51-52(41,42)50-9(3-28)4-29)21(48-26-19(39)15(35)13(33)10(5-30)45-26)11(6-31)46-27(23)47-20-8(2)43-24(40)17(37)16(20)36/h7-40H,3-6H2,1-2H3,(H,41,42)/t7-,8-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQMXJODZIXFTHO-AJHHDGCXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7509318 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:63567 [Term] id: CHEBI:61862 name: 3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp def: "An oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively." [] synonym: "3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal" RELATED [ChEBI:] synonym: "3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp" RELATED [ChEBI:] synonym: "(Gal)1 (Glc)1 (LRha)1 (P)1" RELATED [KEGG GLYCAN:] synonym: "C18H33O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33O18P/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)13(6(3-20)32-16(15)27)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H2,28,29,30)/t4-,5+,6+,7-,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQGHLSPDEKYYQC-XLTMPCPYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G07595 "KEGG GLYCAN" xref: CiteXplore:7509318 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:63571 [Term] id: CHEBI:61868 name: 3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap def: "A branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-L-mannose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:] synonym: "3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap" RELATED [ChEBI:] synonym: "3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:] synonym: "3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:] synonym: "C24H43O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H43O22P/c1-5-9(27)11(29)14(32)22(40-5)45-20-15(33)18(44-23-16(34)19(46-47(36,37)38)10(28)7(3-25)41-23)8(4-26)42-24(20)43-17-6(2)39-21(35)13(31)12(17)30/h5-35H,3-4H2,1-2H3,(H2,36,37,38)/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+,15-,16+,17-,18-,19-,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVLCZNGPHDLPQN-KIFNXHISSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7509318 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:63567 [Term] id: CHEBI:62293 name: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo def: "A branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis." [] synonym: "beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H79N2O40P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(64)23(62)19(10-53)77-39(21)84-38-36(88-89(74,75)76-3-2-47)28(67)30(14(57)6-49)79-42(38)82-35-29(68)41(80-32(16(59)8-51)37(35)83-40-27(66)26(65)24(63)20(11-54)78-40)81-34-18(5-45(73,43(69)70)86-33(34)17(60)9-52)85-46(44(71)72)4-13(56)22(61)31(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40+,41-,42-,45-,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZVMAWLJAIJQGY-QZUVMWMMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11854213 "PubMed citation" is_a: CHEBI:16916 is_a: CHEBI:61855 [Term] id: CHEBI:62642 name: beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P def: "A nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS)." [] synonym: "beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-gulopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H100N2O54P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H100N2O54P2/c59-23-31(76)30(75)20(103-49(23)114-116(93,94)95)9-96-48-24(60)32(77)43(113-115(90,91)92)22(104-48)11-98-57(55(86)87)2-15(110-58(56(88)89)1-12(67)25(70)41(111-58)13(68)3-61)44(42(112-57)14(69)4-62)106-53-40(85)46(108-51-38(83)34(79)27(72)17(6-64)100-51)45(107-50-37(82)33(78)26(71)16(5-63)99-50)21(105-53)10-97-54-47(36(81)29(74)19(8-66)102-54)109-52-39(84)35(80)28(73)18(7-65)101-52/h12-54,61-85H,1-11,59-60H2,(H,86,87)(H,88,89)(H2,90,91,92)(H2,93,94,95)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53-,54-,57-,58-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKKVBYHIVSUKDN-GSTFRGTQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21590368 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:16916 [Term] id: CHEBI:62664 name: alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P def: "A ten-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo, one N-acetylglucosamine and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS)." [] synonym: "alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H113N3O59P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H113N3O59P2/c1-14(77)69-29-39(90)31(82)19(6-72)111-57(29)122-54-43(94)35(86)23(10-76)115-62(54)120-51-25(12-109-61-53(42(93)34(85)22(9-75)114-61)123-59-45(96)41(92)33(84)21(8-74)113-59)118-60(46(97)52(51)121-58-44(95)40(91)32(83)20(7-73)112-58)119-50-18(124-66(64(100)101)2-15(78)30(81)47(125-66)16(79)4-70)3-65(63(98)99,126-48(50)17(80)5-71)110-13-26-49(127-129(102,103)104)38(89)28(68)55(117-26)108-11-24-36(87)37(88)27(67)56(116-24)128-130(105,106)107/h15-62,70-76,78-97H,2-13,67-68H2,1H3,(H,69,77)(H,98,99)(H,100,101)(H2,102,103,104)(H2,105,106,107)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMKIZDVRRZUMJC-IZYXMCMMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21590368 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:16916 [Term] id: CHEBI:36974 name: aminoglycoside phosphate synonym: "aminoglycoside phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:26787 name: streptomycin phosphate synonym: "streptomycin phosphates" RELATED [ChEBI:] synonym: "streptomycin phosphate" EXACT [ChEBI:] is_a: CHEBI:26788 is_a: CHEBI:36974 [Term] id: CHEBI:27599 name: 3'-deoxydihydrostreptomycin 3''-phosphate alt_id: CHEBI:19844 alt_id: CHEBI:1339 def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." [] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYIIYNMXYWZJH-SPEROGKNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04526 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27553 name: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:1340 alt_id: CHEBI:19845 def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O18P2." [] synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAODGIPKEKRVEC-MLIDHZNVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04709 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27944 name: 3'-deoxydihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:19846 alt_id: CHEBI:1341 def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O17P2." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H43N7O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNBAUCASRIGKP-AWMQQPGVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04660 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:28590 name: 3'-deoxydihydrostreptomycin 6-phosphate alt_id: CHEBI:1342 alt_id: CHEBI:19847 def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJIOWVLIRDRGSB-MLIDHZNVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01266 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27918 name: dihydrostreptomycin 3''-phosphate alt_id: CHEBI:4586 alt_id: CHEBI:23768 def: "A streptomycin phosphate that has formula C21H42N7O15P." [] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISHZQVDNXXXTHD-GOUKQLAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04191 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:17751 name: dihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:14162 alt_id: CHEBI:4587 alt_id: CHEBI:23769 def: "A streptomycin phosphate that has formula C21H43N7O18P2." [] synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDDYYKRGKUKSLN-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01280 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58259 is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:28703 name: dihydrostreptomycin 3'alpha-phosphate alt_id: CHEBI:4588 alt_id: CHEBI:23770 def: "A streptomycin phosphate that has formula C21H42N7O15P." [] synonym: "(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 3'alpha-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYLJNXXMQIXPAD-PQMJGINDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04382 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:28333 name: dihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:4589 alt_id: CHEBI:23771 def: "A streptomycin phosphate that has formula C21H43N7O18P2." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWOLTUKRSULKST-PNUZMXECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04458 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:16505 name: dihydrostreptomycin 6-phosphate alt_id: CHEBI:4590 alt_id: CHEBI:23772 alt_id: CHEBI:14163 def: "The 6-O-phospho derivative of dihydrostreptomycin." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCRWHJGCOKPJBN-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:33014-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C01221 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57797 is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:15715 name: streptomycin 3''-phosphate alt_id: CHEBI:15120 alt_id: CHEBI:26785 alt_id: CHEBI:9285 def: "A streptomycin phosphate having the phosphate group placed at the 3''-position." [] synonym: "streptomycin 3''-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFUAJTIVTIKBSB-GOUKQLAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03731 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57482 is_a: CHEBI:26787 [Term] id: CHEBI:16479 name: streptomycin 6-phosphate alt_id: CHEBI:26786 alt_id: CHEBI:9286 alt_id: CHEBI:15121 def: "A streptomycin phosphate that has formula C21H40N7O15P." [] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWVNOTYEDMJNDA-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01138 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57787 is_a: CHEBI:26787 [Term] id: CHEBI:16528 name: 2''-nucleotidylgentamycin alt_id: CHEBI:11391 alt_id: CHEBI:819 alt_id: CHEBI:19210 synonym: "2''-nucleotidylgentamycins" RELATED [ChEBI:] synonym: "2''-nucleotidylgentamicin" RELATED [UniProt:] synonym: "2''-Nucleotidylgentamicin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03565 "KEGG COMPOUND" is_a: CHEBI:36974 is_a: CHEBI:17833 [Term] id: CHEBI:27557 name: 2''-nucleotidylkanamycin alt_id: CHEBI:19211 alt_id: CHEBI:820 is_a: CHEBI:36974 is_a: CHEBI:24951 [Term] id: CHEBI:16861 name: 7''-O-phosphohygromycin B alt_id: CHEBI:2243 alt_id: CHEBI:20763 alt_id: CHEBI:12241 def: "A hygromycin that has formula C20H38N3O16P." [] synonym: "(1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7''-O-Phosphohygromycin" RELATED [KEGG COMPOUND:] synonym: "7''-O-phosphohygromycin B" EXACT [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJWTKQJOKVHBW-NZSRVPFOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03368 "KEGG COMPOUND" is_a: CHEBI:36974 relationship: is_conjugate_base_of CHEBI:57929 is_a: CHEBI:24753 [Term] id: CHEBI:16823 name: kanamycin A 3'-phosphate alt_id: CHEBI:14488 alt_id: CHEBI:6105 alt_id: CHEBI:24946 def: "An aminoglycoside phosphate that has formula C18H37N4O14P." [] synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Kanamycin 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C18H37N4O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYGWYFIZOSNIDM-CAFUKSGOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03281 "KEGG COMPOUND" xref: KEGG COMPOUND:17029-36-6 "CAS Registry Number" xref: Beilstein:5197199 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17630 is_a: CHEBI:36974 relationship: is_conjugate_base_of CHEBI:57909 [Term] id: CHEBI:16021 name: oleandomycin 2'-O-phosphate alt_id: CHEBI:7738 alt_id: CHEBI:25660 alt_id: CHEBI:14683 def: "The 2'-O-phospho derivative of oleandomycin." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-2-O-phosphono-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleandomycin 2'-O-phosphate" EXACT [KEGG COMPOUND:] synonym: "C35H62NO15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGECXLDCKVMKRN-KPBLUZLMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03796 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16869 is_a: CHEBI:36974 relationship: is_conjugate_acid_of CHEBI:57607 [Term] id: CHEBI:52138 name: 4-O-phosphohygromycin B def: "An aminoglycoside phosphate that has formula C20H38N3O16P." [] synonym: "(1R,2S,3R,5S,6R)-3-amino-2-hydroxy-5-(methylamino)-6-(phosphonooxy)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphorylhygromycin B" RELATED [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [ChEBI:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTZKXOAVUXHFS-DMVNDESQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36974 relationship: has_functional_parent CHEBI:16976 relationship: is_conjugate_base_of CHEBI:59917 [Term] id: CHEBI:37040 name: C-nucleoside phosphate synonym: "C-nucleoside phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 relationship: has_functional_parent CHEBI:37086 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:18116 name: pseudouridine 5'-phosphate alt_id: CHEBI:8611 alt_id: CHEBI:26365 alt_id: CHEBI:14965 def: "A C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position." [] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "Pseudouridine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01168 "KEGG COMPOUND" xref: KEGG COMPOUND:1157-60-4 "CAS Registry Number" is_a: CHEBI:37040 relationship: has_functional_parent CHEBI:17802 relationship: is_conjugate_acid_of CHEBI:58380 [Term] id: CHEBI:37429 name: aldonolactone phosphate synonym: "aldonolactone phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:16938 name: 6-O-phosphono-D-glucono-1,5-lactone alt_id: CHEBI:12233 alt_id: CHEBI:4160 alt_id: CHEBI:20989 alt_id: CHEBI:12958 def: "An aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position." [] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "6-phosphonoglucono-delta-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucono-1,5-lactone 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-Phospho-D-glucono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7176900 "Beilstein Registry Number" xref: KEGG COMPOUND:C01236 "KEGG COMPOUND" xref: ChemIDplus:2641-81-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16217 is_a: CHEBI:37429 relationship: is_conjugate_acid_of CHEBI:57955 [Term] id: CHEBI:61701 name: L-ascorbic acid 6-phosphate def: "An aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid." [] synonym: "6-O-phospho-L-threo-hex-2-eno-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ascorbic acid phosphate ester" RELATED [ChEBI:] synonym: "(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ascorbyl phosphate" RELATED [ChEBI:] synonym: "C6H9O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIENGQUGHPTFGC-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15626553 "Reaxys Registry Number" is_a: CHEBI:37429 relationship: has_functional_parent CHEBI:29073 relationship: is_conjugate_acid_of CHEBI:61698 [Term] id: CHEBI:37549 name: glycoside phosphate synonym: "glycoside phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:9003 name: salicin 6-phosphate def: "A glycoside phosphate that is salicin bearing an O-phospho group at position 6." [] synonym: "2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Salicin-6P" RELATED [KEGG COMPOUND:] synonym: "Salicin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C13H19O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSJKOMDYZYBBLV-UJPOAAIJSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1181 "MetaCyc" xref: KEGG COMPOUND:C06188 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17814 is_a: CHEBI:37549 relationship: is_conjugate_acid_of CHEBI:64794 [Term] id: CHEBI:27887 name: 6-phospho-beta-D-galactoside alt_id: CHEBI:13617 alt_id: CHEBI:2232 alt_id: CHEBI:20754 synonym: "6-phospho-beta-D-galactosides" RELATED [ChEBI:] synonym: "6-Phospho-beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "C6H12O9PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03847 "KEGG COMPOUND" is_a: CHEBI:28034 is_a: CHEBI:37549 relationship: is_conjugate_acid_of CHEBI:58534 [Term] id: CHEBI:61849 name: beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate def: "A glycoside phosphate comprising D-ribitol-5-phosphate having a beta-D-ribosyl residue attached at the 1-position." [] synonym: "5-O-phosphono-1-O-beta-D-ribofuranosyl-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21O12P/c11-1-6-8(15)9(16)10(22-6)20-2-4(12)7(14)5(13)3-21-23(17,18)19/h4-16H,1-3H2,(H2,17,18,19)/t4-,5+,6+,7-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWGOVVCXUKJSKW-DWMNMWHPSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:37549 [Term] id: CHEBI:61848 name: [3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]n def: "A biomacromolecule consisting of a backbone of beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages." [] synonym: "poly-3-beta-D-ribose-(1,1)-D-ribitol-5-phosphate" RELATED [ChEBI:] synonym: "PRP" RELATED [ChEBI:] synonym: "C11H22O11P" RELATED FORMULA [ChEBI:] xref: CiteXplore:9076509 "PubMed citation" is_a: CHEBI:33694 relationship: has_part CHEBI:61849 [Term] id: CHEBI:62021 name: [3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]3 def: "A trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages." [] synonym: "PRP3" RELATED [ChEBI:] synonym: "C30H59O34P3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H59O34P3/c31-1-16-22(43)23(44)28(60-16)54-4-10(34)20(41)14(38)8-58-66(50,51)64-27-18(3-33)62-30(25(27)46)56-6-12(36)21(42)15(39)9-59-67(52,53)63-26-17(2-32)61-29(24(26)45)55-5-11(35)19(40)13(37)7-57-65(47,48)49/h10-46H,1-9H2,(H,50,51)(H,52,53)(H2,47,48,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NREIOERVEJDBJP-KFDLCVIWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9076509 "PubMed citation" is_a: CHEBI:37549 relationship: has_functional_parent CHEBI:15963 [Term] id: CHEBI:37639 name: polysaccharide phosphate synonym: "polysaccharide phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:16178 name: phosphomannan alt_id: CHEBI:11119 alt_id: CHEBI:11118 alt_id: CHEBI:18841 alt_id: CHEBI:297 def: "A polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate." [] xref: CiteXplore:8916546 "PubMed citation" is_a: CHEBI:37639 is_a: CHEBI:28808 [Term] id: CHEBI:59628 name: phosphopeptidomannan def: "A phosphomannan consisting of a homopolymeric beta-(1->2)-linked mannan portion connected to a peptide via a phosphodiester linkage." [] synonym: "phosphopeptidomannans" RELATED [ChEBI:] is_a: CHEBI:16178 [Term] id: CHEBI:14808 name: phospho-alpha-glucan def: "An alpha-glucan having a phosphate group in an unspecified position." [] synonym: "phospho-alpha-glucans" RELATED [ChEBI:] is_a: CHEBI:37639 [Term] id: CHEBI:59325 name: pneumococcal strain CSR SCS2 polysaccharide def: "A bacterial polysaccharide phosphate composed of a backbone of tetrasaccharide-ribitol repeating units that are linked to each other by a phosphodiester linkage between position 5 of a D-ribitol residue and position 6 of a beta-D-glucopyranosyl residue." [] synonym: "C-polysaccharide" RELATED [ChEBI:] synonym: "[(->6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-[CHO-P-(O)-6-]-alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->1)-D-ribitol-5-P-(O->)]n" RELATED [ChEBI:] synonym: "C40H74N5O28P2" RELATED FORMULA [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" xref: CiteXplore:15620671 "PubMed citation" xref: CiteXplore:8354290 "PubMed citation" is_a: CHEBI:37639 is_a: CHEBI:33694 [Term] id: CHEBI:61653 name: pneumococcal C-polysaccharide def: "A polysaccharide phosphate composed of a backbone of tetrasaccharide-ribitol repeating units that are linked to each other by a phosphodiester linkage between position 5 of a D-ribitol residue and position 6 of a beta-D-glucopyranosyl residue." [] synonym: "[6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-alpha-D-GalpNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalpN-(1->1)-D-ribitol-5-P-(O->]n" RELATED [ChEBI:] synonym: "C-polysaccharide" RELATED [ChEBI:] synonym: "[6)-beta-D-Glc-(1->3)-alpha-AAT-(1->4)-alpha-D-GalNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalN-(1->1)-D-ribitol-5-P-(O->]n" RELATED [ChEBI:] synonym: "C38H72N5O27P2" RELATED FORMULA [ChEBI:] xref: CiteXplore:3624879 "PubMed citation" is_a: CHEBI:37639 is_a: CHEBI:33694 [Term] id: CHEBI:62986 name: [4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-1-P-(O->]n def: "A polysaccharide phosphate composed of a backbone of beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->3)-alpha-L-Rha-1-P repeating units connected by phosphodiester linkages between position 1 of the Rha residues and position 4 of the ManNAc residues." [] synonym: "Streptococcus pneumoniae serotype 19A pneumococcal polysaccharide" RELATED [ChEBI:] synonym: "[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->3)-alpha-L-Rha-1-P-(O->]n" RELATED [ChEBI:] synonym: "C20H34NO17P" RELATED FORMULA [ChEBI:] xref: CiteXplore:19451241 "PubMed citation" is_a: CHEBI:37639 is_a: CHEBI:33694 [Term] id: CHEBI:62987 name: [4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-1-P-(O->]n def: "A polysaccharide phosphate composed of a backbone of beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->2)-alpha-L-Rha-1-P repeating units connected by phosphodiester linkages between position 1 of the Rha residues and position 4 of the ManNAc residues." [] synonym: "[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->2)-alpha-L-Rha-1-P-(O->]n" RELATED [ChEBI:] synonym: "Streptococcus pneumoniae serotype 19F pneumococcal polysaccharide" RELATED [ChEBI:] synonym: "C20H34NO17P" RELATED FORMULA [ChEBI:] xref: CiteXplore:19451241 "PubMed citation" is_a: CHEBI:33694 is_a: CHEBI:37639 [Term] id: CHEBI:37702 name: aldonate ester phosphate synonym: "aldonate ester phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 [Term] id: CHEBI:15880 name: S-methyl 3-phospho-1-thio-D-glycerate alt_id: CHEBI:22055 alt_id: CHEBI:12749 alt_id: CHEBI:8964 def: "The methyl thiolester of 3-phospho-1-thio-D-glyceric acid." [] synonym: "S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-3-phospho-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "C4H9O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSSDMJHMYISZJU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04399 "KEGG COMPOUND" is_a: CHEBI:37696 is_a: CHEBI:37702 is_a: CHEBI:51277 relationship: is_conjugate_acid_of CHEBI:57551 [Term] id: CHEBI:26945 name: thiamine phosphate synonym: "thiamine phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 relationship: has_functional_parent CHEBI:18385 is_a: CHEBI:37734 is_a: CHEBI:38338 [Term] id: CHEBI:19435 name: 2-acetylthiamine diphosphate is_a: CHEBI:26945 [Term] id: CHEBI:18284 name: thiamine(1+) triphosphate(1-) alt_id: CHEBI:26946 alt_id: CHEBI:15232 def: "A thiamine phosphate that has formula C12H19N4O10P3S." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TTP" RELATED [ChEBI:] synonym: "C12H19N4O10P3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3475-65-8 "CAS Registry Number" xref: Beilstein:3812917 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:9534 is_a: CHEBI:26945 [Term] id: CHEBI:37574 name: thiamine(1+) monophosphate(1-) alt_id: CHEBI:15230 alt_id: CHEBI:46189 alt_id: CHEBI:15231 def: "A thiamine phosphate that has formula C12H17N4O4PS." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "THIAMIN PHOSPHATE" RELATED [PDBeChem:] synonym: "C12H17N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3917125 "Beilstein Registry Number" xref: Gmelin:1056035 "Gmelin Registry Number" xref: PDBeChem:TPS "PDBeChem" relationship: is_conjugate_base_of CHEBI:9533 relationship: is_conjugate_acid_of CHEBI:37575 is_a: CHEBI:26945 [Term] id: CHEBI:37575 name: thiamine(1+) monophosphate(2-) def: "A thiamine phosphate that has formula C12H16N4O4PS." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7232643 "Beilstein Registry Number" is_a: CHEBI:26945 relationship: is_conjugate_base_of CHEBI:37574 [Term] id: CHEBI:45931 name: thiamine(1+) diphosphate(1-) alt_id: CHEBI:45930 alt_id: CHEBI:15229 alt_id: CHEBI:49939 def: "A thiamine phosphate that has formula C12H18N4O7P2S." [] synonym: "THIAMIN DIPHOSPHATE" RELATED [PDBeChem:] synonym: "thiamin pyrophosphate" RELATED [ChemIDplus:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "THIAMINE DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C12H18N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TDP "PDBeChem" xref: Beilstein:4168438 "Beilstein Registry Number" xref: ChemIDplus:136-09-4 "CAS Registry Number" xref: PDBeChem:TPP "PDBeChem" is_a: CHEBI:26945 relationship: is_conjugate_base_of CHEBI:9532 [Term] id: CHEBI:46000 name: [hydroxy(phenyl)methyl]thiamine diphosphate is_a: CHEBI:26945 [Term] id: CHEBI:16247 name: phospholipid alt_id: CHEBI:14816 alt_id: CHEBI:26063 alt_id: CHEBI:8150 def: "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides." [] synonym: "phospholipids" RELATED [ChEBI:] synonym: "phospholipid derivative" RELATED [UniProt:] synonym: "Phospholipid" EXACT [KEGG COMPOUND:] synonym: "C5H6O8PR3" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00865 "KEGG COMPOUND" is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:18059 [Term] id: CHEBI:35786 name: phosphosphingolipid synonym: "phosphosphingolipids" RELATED [ChEBI:] is_a: CHEBI:26739 is_a: CHEBI:16247 [Term] id: CHEBI:26057 name: phosphoglycosphingolipid is_a: CHEBI:35786 is_a: CHEBI:24397 is_a: CHEBI:36526 [Term] id: CHEBI:25168 name: mannosylinositol phosphorylceramide def: "A class of complex phosphoglycosphingolipids with a mannose-inositol-P head group. As with other ceramide derivatives, substituents R(1) and R(2) vary with different sphingoid bases and fatty acyl moieties." [] synonym: "mannosylinositol phosphorylceramides" RELATED [ChEBI:] synonym: "C17H30NO17PR2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:7957179 "PubMed citation" is_a: CHEBI:26057 is_a: CHEBI:60245 relationship: is_conjugate_acid_of CHEBI:64997 [Term] id: CHEBI:60448 name: mannose-1D-myo-inositol 1-phosphate def: "A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism." [] synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-phosphate" RELATED [ChEBI:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJXBXUSHOWRLIG-JDLYWALLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11006294 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:25168 is_a: CHEBI:25446 [Term] id: CHEBI:60449 name: mannose-(1D-myo-inositol 1-phosphate)2 def: "A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism." [] synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O22P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKHMHRQWWQWLAI-PNMGQCLPSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11006294 "PubMed citation" xref: SUBMITTER:12923229 "PubMed citation" relationship: has_functional_parent CHEBI:25168 is_a: CHEBI:25446 [Term] id: CHEBI:62682 name: inositol phosphomannosylinositol phosphoceramide def: "A class of ceramide derivatives containing a inositol-P-mannose-inositol-P head group. R1 varies with different sphingoid bases, and R2 varies with different fatty acyl moieties." [] synonym: "mannosyl(inositol)2 phosphorylceramide" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide" RELATED [SUBMITTER:] synonym: "M(IP)2C" RELATED [SUBMITTER:] synonym: "manosyl diinositol phosphorylceramide" RELATED [SUBMITTER:] synonym: "C22H39NO24P2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([*])[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:25168 is_a: CHEBI:26057 [Term] id: CHEBI:62714 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid." [] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-1" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-A" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-D" RELATED [SUBMITTER:] synonym: "C62H121NO24P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNKHQBZIVSBNCA-AXTQDXTKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62682 relationship: has_functional_parent CHEBI:62705 [Term] id: CHEBI:62716 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid." [] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-B'" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-B'" RELATED [SUBMITTER:] synonym: "M(IP)2C-2'" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKJJXBULQZUCJL-SOZYTLDBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62682 relationship: has_functional_parent CHEBI:62707 [Term] id: CHEBI:65006 name: inositol phosphomannosylinositol phosphophytoceramide def: "A class of phytoceramide derivatives containing a inositol-P-mannose-inositol-P head group. R1 varies with different sphingoid bases, and R2 varies with different fatty acyl moieties." [] synonym: "inositol phosphorylmannosylinositol phosphorylphytoceramide" RELATED [ChEBI:] synonym: "inositol phosphorylmannosylinositol phosphorylphytoceramides" RELATED [ChEBI:] synonym: "inositol phosphomannosylinositol phosphophytoceramides" RELATED [ChEBI:] synonym: "OC([*])[C@@H](O)[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62682 relationship: is_conjugate_acid_of CHEBI:64992 [Term] id: CHEBI:62722 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." [] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-4" RELATED [SUBMITTER:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-D" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-D" RELATED [SUBMITTER:] synonym: "C62H121NO27P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSJWFXFIWKQWLU-JPXZCIKDSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62713 is_a: CHEBI:65006 [Term] id: CHEBI:62721 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." [] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-C" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-C" RELATED [SUBMITTER:] synonym: "M(IP)2C-3" RELATED [SUBMITTER:] synonym: "C62H121NO26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42?,43?,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPYWNNAMGBCDCN-KSRHDNSTSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62711 is_a: CHEBI:65006 [Term] id: CHEBI:62718 name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/24:0) def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid." [] synonym: "M(IP)2C-B" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "M(IP)2C-2" RELATED [SUBMITTER:] synonym: "mannose-(inositol-P)2-ceramide-B" RELATED [SUBMITTER:] synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLQPKLPCZUDLIA-JPCXLDSXSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62709 is_a: CHEBI:65006 [Term] id: CHEBI:62705 name: Man-1-2-Ins-1-P-Cer(d20:0/24:0) def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." [] synonym: "MIPC-A" RELATED [SUBMITTER:] synonym: "MIPC-1" RELATED [SUBMITTER:] synonym: "mannose-inositol-P-ceramide-A" RELATED [SUBMITTER:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H110NO16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRMBBCLUPFMSSP-MIMKHQOHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:62695 [Term] id: CHEBI:62707 name: Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." [] synonym: "MIPC-B'" RELATED [SUBMITTER:] synonym: "(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-2'" RELATED [SUBMITTER:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose-inositol-P-ceramide-B'" RELATED [SUBMITTER:] synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYHJLXRDZAQQKT-DOGSVZHBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25168 relationship: has_functional_parent CHEBI:62697 [Term] id: CHEBI:65000 name: mannosylinositol phosphophytoceramide def: "A mannosylinositol phosphorylceramide in which the ceramide portion consists of a phytoceramide. As with other ceramide derivatives, The R substituents vary with different phytosphingoid bases and fatty acyl moieties." [] synonym: "mannosylinositol phosphorylphytoceramide" RELATED [ChEBI:] synonym: "C17H30NO17PR2" RELATED FORMULA [ChEBI:] synonym: "CC(O)[C@@H](O)[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25168 relationship: is_conjugate_acid_of CHEBI:64991 [Term] id: CHEBI:62713 name: Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." [] synonym: "MIPC-4" RELATED [SUBMITTER:] synonym: "mannose-inositol-P-ceramide-D" RELATED [SUBMITTER:] synonym: "MIPC-D" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H110NO19P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLPBXJCGJLSLBI-TVABIWGSSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62703 is_a: CHEBI:65000 [Term] id: CHEBI:62711 name: Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." [] synonym: "MIPC-3" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-C" RELATED [SUBMITTER:] synonym: "mannose-inositol-P-ceramide-C" RELATED [SUBMITTER:] synonym: "C56H110NO18P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIPZYOHLBXRSLX-WTDNOUQUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62702 is_a: CHEBI:65000 [Term] id: CHEBI:62709 name: Man-1-2-Ins-1-P-Cer(t20:0/24:0) def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid." [] synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose-inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "MIPC-B" RELATED [SUBMITTER:] synonym: "MIPC-2" RELATED [SUBMITTER:] synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMNKZXNVALZWPP-FVBHBDHUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:62699 is_a: CHEBI:65000 [Term] id: CHEBI:34635 name: cholinephosphorylmannosylneogalabiaosylceramide is_a: CHEBI:26057 [Term] id: CHEBI:34636 name: cholinephosphorylneogalatriaosylceramide is_a: CHEBI:26057 [Term] id: CHEBI:60245 name: inositol phosphoceramide alt_id: CHEBI:24847 def: "A phosphosphingolipid in which an inositol residue and the ceramide moiety are linked via a phosphodiester bridge. The ceramide moiety contains substituents R(1) and R(2) which vary with different sphingoid bases and fatty acyl moieties." [] synonym: "inositolphosphoceramide" RELATED [ChEBI:] synonym: "inositol phosphorylceramide" RELATED [ChEBI:] synonym: "ceramide phosphoinositols" RELATED [ChEBI:] synonym: "C11H20NO12PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([*])[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9804825 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:64916 is_a: CHEBI:35786 [Term] id: CHEBI:61006 name: mannosyl diphosphorylinositol ceramide def: "Any lipid with a phosphodiester bridge between an inositol residue and the ceramide group which contains two phosphoryl groups and a mannose residue." [] is_a: CHEBI:60245 is_a: CHEBI:59466 [Term] id: CHEBI:62695 name: Ins-1-P-Cer(d20:0/24:0) def: "An inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine." [] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-1" RELATED [SUBMITTER:] synonym: "IPC-A" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H100NO11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUNMAQLRUBXKIL-PCIXLOPBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62696 name: Ins-1-P-Cer(d20:0/26:0) def: "An inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 sphinganine." [] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-1" RELATED [SUBMITTER:] synonym: "IPC-A" RELATED [SUBMITTER:] synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide-A" RELATED [SUBMITTER:] synonym: "C52H104NO11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47-,48-,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMBZZZIBPHUNE-OSOATLSDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62697 name: Ins-1-P-Cer(d20:0/2-OH-24:0) def: "An inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "IPC-B'" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-2'" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(53)50(59)51-41(40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58)42(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43?,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHJKFPYARRPYJZ-FQJMCLRMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62698 name: Ins-1-P-Cer(d20:0/2-OH-26:0) def: "An inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "IPC-B'" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-2'" RELATED [SUBMITTER:] synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "C52H104NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(55)52(61)53-43(42-64-66(62,63)65-51-49(59)47(57)46(56)48(58)50(51)60)44(54)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h43-51,54-60H,3-42H2,1-2H3,(H,53,61)(H,62,63)/t43-,44+,45?,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDAIDDQKALICV-WTTQSCOLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62699 name: Ins-1-P-Cer(t20:0/24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B" RELATED [SUBMITTER:] synonym: "IPC-2" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42?,44-,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGILWIDXZSKLRW-AYROPOOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62700 name: Ins-1-P-Cer(t20:0/26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." [] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-B" RELATED [SUBMITTER:] synonym: "IPC-2" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:] synonym: "C52H104NO12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(55)53-43(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)46(56)44(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46-52,54,56-61H,3-42H2,1-2H3,(H,53,55)(H,62,63)/t43-,44?,46-,47-,48-,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPWLRUHDXQRDFI-BBKCMACZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62701 name: Ins-1-P-Cer(t20:0/2-OH-26:0) def: "A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid." [] synonym: "IPC-3" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide-C" RELATED [SUBMITTER:] synonym: "IPC-C" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H104NO13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43?,44?,45-,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFFDKDUQCPRSHU-KHCBGYQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62702 name: Ins-1-P-Cer(t20:0/2-OH-24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." [] synonym: "IPC-3" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide-C" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-C" RELATED [SUBMITTER:] synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H100NO13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLOWKEKJLORCGV-VQIWZBOASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62703 name: Ins-1-P-Cer(t20:0/2,3-OH-24:0) def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." [] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-D" RELATED [SUBMITTER:] synonym: "inositol-P-ceramide-D" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-4" RELATED [SUBMITTER:] synonym: "C50H100NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40?,41?,42-,43?,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKYNTCPMWFNUCH-XDEHNCITSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:62704 name: Ins-1-P-Cer(t20:0/2,3-OH-26:0) def: "An inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." [] synonym: "IPC-D" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphat" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-P-ceramide-D" RELATED [SUBMITTER:] synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IPC-4" RELATED [SUBMITTER:] synonym: "C52H104NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(55)45(57)52(63)53-41(40-66-68(64,65)67-51-49(61)47(59)46(58)48(60)50(51)62)44(56)42(54)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-51,54-62H,3-40H2,1-2H3,(H,53,63)(H,64,65)/t41-,42?,43?,44-,45?,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVSMEHKNDSWLEM-LGDJGHNWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60245 [Term] id: CHEBI:64969 name: inositol phosphodihydroceramide def: "An inositol phosphoceramide in which a D-myo-inositol residue is linked via a phosphodiester bridge to a C18 dihydroceramide moiety." [] synonym: "1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadecyloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H49NO11PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:60245 relationship: is_conjugate_acid_of CHEBI:64941 [Term] id: CHEBI:64994 name: inositol phosphophytoceramide def: "An inositol phosphoceramide in which a D-myo-inositol residue is linked via a phosphodiester bridge to any phytoceramide moiety; major species at pH 7.3." [] synonym: "inositol phosphorylphytoceramide" RELATED [ChEBI:] synonym: "OC([*])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:60245 relationship: is_conjugate_acid_of CHEBI:64993 [Term] id: CHEBI:64970 name: inositol phosphophytoceramide (t18:0) def: "An inositol phosphoceramide in which a D-myo-inositol residue is linked via a phosphodiester bridge to a C18 phytoceramide moiety; major species at pH 7.3." [] synonym: "1-[{[(2S,3R)-2-alkanamido-3,4-dihydroxyoctadecyloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol phosphophytoceramide" RELATED [ChEBI:] synonym: "Ins-1-P-Cer(t18:0)" RELATED [ChEBI:] synonym: "C25H49NO12PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:64940 is_a: CHEBI:64994 [Term] id: CHEBI:13956 name: ceramide phosphate is_a: CHEBI:17761 is_a: CHEBI:35786 [Term] id: CHEBI:16197 name: ceramide 1-phosphate alt_id: CHEBI:3548 alt_id: CHEBI:23067 alt_id: CHEBI:13955 def: "A ceramide phosphate compound having the phosphate group in the 1-position and an unspecified acyl group atached to the nitrogen atom." [] synonym: "N-(acyl)-sphing-4-enine-1-phosphate" RELATED [LIPID MAPS:] synonym: "N-Acyl ceramide phosphate" RELATED [LIPID MAPS:] synonym: "Ceramide phosphate" RELATED [KEGG COMPOUND:] synonym: "Ceramide 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "ceramide 1-phosphates" RELATED [ChEBI:] synonym: "C19H37NO6PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP02050000 "LIPID MAPS instance" xref: KEGG COMPOUND:C02960 "KEGG COMPOUND" is_a: CHEBI:13956 relationship: is_conjugate_acid_of CHEBI:57674 [Term] id: CHEBI:59426 name: N-\{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl\}sphingosylphosphocholine def: "Sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." [] synonym: "(2S,3R,4E)-2-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosyl phosphocholine" RELATED [ChEBI:] synonym: "NBD-C6-SM" RELATED [ChEBI:] synonym: "C35H63N6O9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVZFCJBDAOCTMS-PERJAUJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9684644 "Beilstein Registry Number" is_a: CHEBI:35786 relationship: has_role CHEBI:39442 [Term] id: CHEBI:64583 name: sphingomyelin is_a: CHEBI:35786 [Term] id: CHEBI:64585 name: sphingomyelin 33:1 def: "A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 33 with 1 double bond." [] synonym: "Sphingomyelin (33:1)" RELATED [ChEBI:] synonym: "SM(33:1)" RELATED [ChEBI:] synonym: "C38H77N2O6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64583 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64586 name: sphingomyelin 32:1 def: "A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 32 with 1 double bond." [] synonym: "SM(32:1)" RELATED [ChEBI:] synonym: "Sphingomyelin (32:1)" RELATED [ChEBI:] synonym: "C37H75N2O6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19347970 "PubMed citation" is_a: CHEBI:64583 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64587 name: SM 34:2 synonym: "[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:64583 relationship: has_role CHEBI:26619 [Term] id: CHEBI:37841 name: isoprenoid phosphate synonym: "isoprenoid phosphates" RELATED [ChEBI:] is_a: CHEBI:16247 [Term] id: CHEBI:26250 name: prenol phosphate synonym: "prenol phosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:26244 is_a: CHEBI:37841 [Term] id: CHEBI:16460 name: polyprenol phosphate alt_id: CHEBI:14862 alt_id: CHEBI:8319 alt_id: CHEBI:26202 synonym: "polyprenol phosphates" RELATED [ChEBI:] synonym: "polyprenyl phosphate" RELATED [UniProt:] synonym: "Polyprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01048 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26199 is_a: CHEBI:26250 is_a: CHEBI:26875 [Term] id: CHEBI:16477 name: decaprenol phosphate alt_id: CHEBI:14107 alt_id: CHEBI:4350 alt_id: CHEBI:23576 def: "A polyprenol phosphate having eleven prenyl units in the chain." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Decaprenol phosphate" EXACT [KEGG COMPOUND:] synonym: "C50H83O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=XBEJBEIXLWRYBT-CMVHWAPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02970 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57785 is_a: CHEBI:16460 [Term] id: CHEBI:24018 name: farnesyl phosphate synonym: "farnesyl phosphates" RELATED [ChEBI:] is_a: CHEBI:16460 [Term] id: CHEBI:50277 name: farnesyl diphosphate alt_id: CHEBI:24016 alt_id: CHEBI:14231 def: "A farnesyl phosphate that has formula C15H28O7P2." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl diphosphate" EXACT [UniProt:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13058-04-3 "CAS Registry Number" xref: Beilstein:1892961 "Beilstein Registry Number" is_a: CHEBI:24018 is_a: CHEBI:37531 [Term] id: CHEBI:19511 name: 2-cis,6-cis-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-FBXUGWQNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11203892 "Beilstein Registry Number" is_a: CHEBI:50277 relationship: is_conjugate_acid_of CHEBI:60374 [Term] id: CHEBI:19515 name: 2-cis,6-trans-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-PVMFERMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7861509 "Beilstein Registry Number" xref: ChEMBL:741599 "ChEMBL COMPOUND" is_a: CHEBI:50277 relationship: is_conjugate_acid_of CHEBI:162247 [Term] id: CHEBI:19784 name: 2-trans,6-cis-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-GNESMGCMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:741595 "ChEMBL COMPOUND" xref: Beilstein:9356552 "Beilstein Registry Number" is_a: CHEBI:50277 [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate alt_id: CHEBI:11491 alt_id: CHEBI:12874 alt_id: CHEBI:10700 alt_id: CHEBI:19789 alt_id: CHEBI:11488 alt_id: CHEBI:42496 alt_id: CHEBI:12854 def: "The trans,trans-stereoisomer of farnesyl diphosphate." [] synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(2E,6E)-farnesol diphosphate" RELATED [ChEBI:] synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "Farnesyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI:] synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI:] synonym: "FARNESYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "C15H28O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0103010002 "LIPID MAPS instance" xref: ChEMBL:206156 "ChEMBL COMPOUND" xref: Beilstein:2482197 "Beilstein Registry Number" xref: CiteXplore:7753173 "PubMed citation" xref: KEGG COMPOUND:13058-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C00448 "KEGG COMPOUND" xref: ChemIDplus:372-97-4 "CAS Registry Number" xref: PDBeChem:FPP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:175763 is_a: CHEBI:50277 [Term] id: CHEBI:37531 name: polyprenol diphosphate alt_id: CHEBI:26200 alt_id: CHEBI:8307 alt_id: CHEBI:8318 synonym: "polyprenol diphosphates" RELATED [ChEBI:] synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChEBI:LMPR0102010001 "LIPID MAPS instance" is_a: CHEBI:16460 [Term] id: CHEBI:18187 name: phytyl diphosphate alt_id: CHEBI:8197 alt_id: CHEBI:14837 def: "A polyprenol diphosphate that has formula C20H42O7P2." [] synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C20H42O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPLBNCCPZSWEU-HMMYKYKNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05427 "KEGG COMPOUND" is_a: CHEBI:37531 relationship: has_functional_parent CHEBI:17327 relationship: is_conjugate_acid_of CHEBI:58404 [Term] id: CHEBI:53031 name: docosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-docosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C110H180O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSGVQIBVJYUCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53032 name: henicosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds." [] synonym: "heneicosaprenyl diphosphate" RELATED [ChEBI:] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C105H172O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)" RELATED InChI [ChEBI:] synonym: "InChIKey=BZGGMKNQGHICEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53033 name: icosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-icosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosaprenyl diphosphate" RELATED [ChEBI:] synonym: "C100H164O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDALOUQNOWKDTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53034 name: nonadecaprenyl diphosphate def: "A polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "Dolichyl-19 phosphate" RELATED [LIPID MAPS:] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-nonadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-dihydrononadecaprenyl phosphate" RELATED [LIPID MAPS:] synonym: "C95H156O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)" RELATED InChI [ChEBI:] synonym: "InChIKey=FYEGCRWKXQFQDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR03080001 "LIPID MAPS instance" is_a: CHEBI:37531 [Term] id: CHEBI:53035 name: octadecaprenyl diphosphate def: "A polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C90H148O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNICBRGZOCTJGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53036 name: heptadecaprenyl diphosphate def: "A polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67-heptadecamethyloctahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66-heptadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H140O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBHNJNYJOQJSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53037 name: hexadecaprenyl diphosphate def: "A polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C80H132O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNIPIPDJADHSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53038 name: pentadecaprenyl diphosphate def: "A polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C75H124O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNQDRCBLMBUSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:53039 name: tetradecaprenyl diphosphate def: "A polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H116O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKGBQNORGVQHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:60462 name: di-trans,poly-cis-tetradecaprenyl diphosphate def: "A tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds." [] synonym: "di-trans,poly-cis-tetradecaprenyl pyrosphate" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H116O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKGBQNORGVQHY-OFOSNDHYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53039 relationship: is_conjugate_acid_of CHEBI:60387 [Term] id: CHEBI:53040 name: tridecaprenyl diphosphate def: "A polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H108O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNALTJEOIIEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:60460 name: di-trans,poly-cis-tridecaprenyl diphosphate def: "A tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds." [] synonym: "di-trans,poly-cis-tridecapreny pyrophosphate" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H108O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNALTJEOIIEJL-AIPXUUHZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53040 relationship: is_conjugate_acid_of CHEBI:60385 [Term] id: CHEBI:53041 name: dodecaprenyl diphosphate def: "A polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)" RELATED InChI [ChEBI:] synonym: "InChIKey=WURMRKUXTPWSRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:60461 name: di-trans,poly-cis-dodecaprenyl diphosphate def: "A tridecaprenyl diphosphate having two (E)- and nine (Z)-double bonds." [] synonym: "di-trans,poly-cis-dodecaprenyl pyrosphate" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-" RELATED InChI [ChEBI:] synonym: "InChIKey=WURMRKUXTPWSRM-VAWIHWGVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53041 relationship: is_conjugate_acid_of CHEBI:60386 [Term] id: CHEBI:53042 name: undecaprenyl diphosphate def: "A polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H92O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2407845 "Beilstein Registry Number" is_a: CHEBI:37531 is_a: CHEBI:27193 [Term] id: CHEBI:18197 name: di-trans,poly-cis-undecaprenyl diphosphate alt_id: CHEBI:10544 alt_id: CHEBI:12809 alt_id: CHEBI:23655 def: "An undecaprenyl diphosphate that has formula C55H92O7P2." [] synonym: "ditrans,polycis-undecaprenyl diphosphate" RELATED [JCBN:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "di-trans,poly-cis-Undecaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "di-trans,poly-cis-undecaprenyl diphosphate" EXACT [ChEBI:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-NTDVEAECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04574 "KEGG COMPOUND" is_a: CHEBI:53042 relationship: is_conjugate_acid_of CHEBI:58405 [Term] id: CHEBI:17047 name: all-trans-undecaprenyl diphosphate alt_id: CHEBI:27192 alt_id: CHEBI:9863 alt_id: CHEBI:15284 def: "The all-trans-isomer of undecaprenyl diphosphate." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester" RELATED [ChemIDplus:] synonym: "UndPP" RELATED [ChemIDplus:] synonym: "UndPP" RELATED [LIPID MAPS:] synonym: "Undecaprenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "undecaprenyl diphosphate" RELATED [UniProt:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR03030004 "LIPID MAPS instance" xref: ChemIDplus:31867-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C03543 "KEGG COMPOUND" is_a: CHEBI:53042 relationship: is_conjugate_acid_of CHEBI:57995 is_a: CHEBI:27193 [Term] id: CHEBI:60464 name: tri-trans,poly-cis-undecaprenyl diphosphate def: "A tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds." [] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H92O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-RTRZQXHFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53042 relationship: is_conjugate_acid_of CHEBI:60388 [Term] id: CHEBI:53043 name: decaprenyl diphosphate def: "A polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:18239 name: di-trans,poly-cis-decaprenyl diphosphate alt_id: CHEBI:23654 alt_id: CHEBI:12808 alt_id: CHEBI:10543 def: "A decaprenyl diphosphate that has formula C50H84O7P2." [] synonym: "ditrans,polycis-decaprenyl diphosphate" RELATED [JCBN:] synonym: "(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H84O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-GPLVPVLESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53043 relationship: is_conjugate_acid_of CHEBI:58418 [Term] id: CHEBI:60459 name: trans,poly-cis-decaprenyl diphosphate def: "A decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds." [] synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-BBIBYTCUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53043 relationship: is_conjugate_acid_of CHEBI:60369 [Term] id: CHEBI:61011 name: all-trans-decaprenyl diphosphate def: "A decaprenyl diphosphate having (E)-stereochemistry exclusively in the double bonds." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-CMVHWAPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17432 "KEGG COMPOUND" is_a: CHEBI:53043 relationship: is_conjugate_acid_of CHEBI:60721 [Term] id: CHEBI:53044 name: nonaprenyl diphosphate def: "A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H76O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLBHBFTRNVIAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:18144 name: all-trans-nonaprenyl diphosphate alt_id: CHEBI:26719 alt_id: CHEBI:12780 alt_id: CHEBI:22345 alt_id: CHEBI:15091 alt_id: CHEBI:10193 alt_id: CHEBI:9186 def: "A nonaprenyl diphosphate where all C=C double bonds have (E)-configuration." [] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl) ester, (all-E)-" RELATED [ChemIDplus:] synonym: "Solanesyl diphosphate" RELATED [ChemIDplus:] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Nonaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Solanesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Solanesyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C45H76O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLBHBFTRNVIAP-MEGGAXOGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60037-55-0 "CAS Registry Number" xref: KEGG COMPOUND:C04145 "KEGG COMPOUND" is_a: CHEBI:53044 relationship: is_conjugate_acid_of CHEBI:58391 [Term] id: CHEBI:53045 name: octaprenyl diphosphate def: "A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=IKKLDISSULFFQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:16275 name: all-trans-octaprenyl diphosphate alt_id: CHEBI:22346 alt_id: CHEBI:12781 alt_id: CHEBI:44585 alt_id: CHEBI:10194 def: "An octaprenyl diphosphate that has formula C40H68O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-octaprenyl pyrophosphate" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE" RELATED [PDBeChem:] synonym: "all-trans-Octaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Farnesylfarnesylgeraniol" RELATED [KEGG COMPOUND:] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070226 "LIPID MAPS instance" xref: PDBeChem:OTP "PDBeChem" xref: KEGG COMPOUND:C04146 "KEGG COMPOUND" is_a: CHEBI:53045 relationship: is_conjugate_acid_of CHEBI:57711 [Term] id: CHEBI:53046 name: heptaprenyl diphosphate def: "A polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H60O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)" RELATED InChI [ChEBI:] synonym: "InChIKey=LSJLEXWXRKTZAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:17613 name: all-trans-heptaprenyl diphosphate alt_id: CHEBI:12778 alt_id: CHEBI:10191 alt_id: CHEBI:22342 def: "A heptaprenyl diphosphate that has formula C35H60O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Heptaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-heptaprenyl diphosphate" EXACT [ChEBI:] synonym: "C35H60O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04216 "KEGG COMPOUND" is_a: CHEBI:53046 relationship: is_conjugate_acid_of CHEBI:58206 [Term] id: CHEBI:53047 name: hexaprenyl diphosphate def: "A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFSMHKFTZROKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:17528 name: all-trans-hexaprenyl diphosphate alt_id: CHEBI:10192 alt_id: CHEBI:22343 alt_id: CHEBI:12779 def: "A hexaprenyl diphosphate that has formula C30H52O7P2." [] synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "all-trans-Hexaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-hexaprenyl diphosphate" EXACT [ChEBI:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFSMHKFTZROKJ-MMSZMYIBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01230 "KEGG COMPOUND" is_a: CHEBI:53047 relationship: is_conjugate_acid_of CHEBI:58179 [Term] id: CHEBI:53048 name: pentaprenyl diphosphate def: "A polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44O7P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=JMVSBFJBMXQNJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:16818 name: all-trans-pentaprenyl diphosphate alt_id: CHEBI:22347 alt_id: CHEBI:19785 alt_id: CHEBI:10195 alt_id: CHEBI:12782 def: "A pentaprenyl diphosphate that has formula C25H44O7P2." [] synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate" RELATED [ChEBI:] synonym: "all-trans-farnesylgeranyl diphosphate" RELATED [ChEBI:] synonym: "all-trans-geranylfarnesyl diphosphate" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-geranylfarnesyl pyrophosphate" RELATED [ChEBI:] synonym: "all-trans-farnesylgeranyl pyrophosphate" RELATED [ChEBI:] synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate" RELATED [ChEBI:] synonym: "geranylfarnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Pentaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C25H44O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6163199 "Beilstein Registry Number" xref: KEGG COMPOUND:C04217 "KEGG COMPOUND" is_a: CHEBI:53048 relationship: is_conjugate_acid_of CHEBI:57907 [Term] id: CHEBI:55337 name: all-trans-polyprenyl diphosphate def: "A polyprenol diphosphate of unspecified chain-length with all double bonds having (E)-configuration." [] synonym: "Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:] synonym: "Polyprenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonooxy)phosphoryl]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyisopentenylpyrophosphate" RELATED [KEGG COMPOUND:] synonym: "trans-Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMPR0102010001 "LIPID MAPS instance" xref: KEGG COMPOUND:C05847 "KEGG COMPOUND" is_a: CHEBI:37531 relationship: is_conjugate_acid_of CHEBI:58914 [Term] id: CHEBI:17211 name: geranyl diphosphate alt_id: CHEBI:42877 alt_id: CHEBI:5332 alt_id: CHEBI:14299 alt_id: CHEBI:24223 def: "The diphosphate of the polyprenol compound geraniol." [] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "geranyl pyrophosphate" RELATED [ChemIDplus:] synonym: "GERANYL DIPHOSPHATE" EXACT [PDBeChem:] synonym: "Geranyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1915690 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102010001 "LIPID MAPS instance" xref: ChEMBL:161260 "ChEMBL COMPOUND" xref: CiteXplore:7753173 "PubMed citation" xref: PDBeChem:GPP "PDBeChem" xref: KEGG COMPOUND:C00341 "KEGG COMPOUND" xref: ChemIDplus:763-10-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:17447 relationship: is_conjugate_acid_of CHEBI:58057 is_a: CHEBI:37531 [Term] id: CHEBI:24228 name: geranylfarnesyl diphosphate synonym: "geranylfarnesyl diphosphates" RELATED [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:19510 name: 2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:19512 name: 2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:19783 name: 2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:15831 name: geranylgeranyl diphosphate alt_id: CHEBI:14300 alt_id: CHEBI:24230 def: "A polyprenol diphosphate having geranylgeranyl as the polyprenyl component." [] synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:57533 is_a: CHEBI:37531 [Term] id: CHEBI:10698 name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." [] synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,trans,cis-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans,trans,cis-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-KWBDAJKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11356 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104010003 "LIPID MAPS instance" xref: ChEMBL:741600 "ChEMBL COMPOUND" xref: Beilstein:8951366 "Beilstein Registry Number" is_a: CHEBI:15831 relationship: is_conjugate_acid_of CHEBI:62639 [Term] id: CHEBI:48862 name: 2-trans,6-cis,10-trans-geranylgeranyl diphosphate def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." [] synonym: "(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-GJCDQOAASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8951367 "Beilstein Registry Number" xref: ChEMBL:741598 "ChEMBL COMPOUND" is_a: CHEBI:15831 [Term] id: CHEBI:48861 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate alt_id: CHEBI:5335 alt_id: CHEBI:42968 alt_id: CHEBI:19786 def: "The all-trans-isomer of geranylgeranyl diphosphate." [] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "GGDP" RELATED [ChemIDplus:] synonym: "all-trans-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "GERANYLGERANYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-QIRCYJPOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1896121 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104010001 "LIPID MAPS instance" xref: ChEMBL:791617 "ChEMBL COMPOUND" xref: KEGG COMPOUND:6699-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00353 "KEGG COMPOUND" xref: PDBeChem:GRG "PDBeChem" xref: ChemIDplus:6699-20-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58756 is_a: CHEBI:15831 [Term] id: CHEBI:24234 name: geranylneryl diphosphate synonym: "geranylneryl diphosphates" RELATED [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:19513 name: 2-cis,6-trans,10-trans-geranylneryl diphosphate is_a: CHEBI:24234 [Term] id: CHEBI:16172 name: neryl diphosphate alt_id: CHEBI:14642 alt_id: CHEBI:25504 alt_id: CHEBI:7527 def: "A polyprenol diphosphate having neryl as the polyprenyl component." [] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Neryl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Neryl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-YFHOEESVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102010002 "LIPID MAPS instance" xref: KEGG COMPOUND:C02569 "KEGG COMPOUND" xref: KEGG COMPOUND:16751-02-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57665 is_a: CHEBI:37531 [Term] id: CHEBI:16663 name: poly-cis-polyprenyl diphosphate alt_id: CHEBI:10634 alt_id: CHEBI:26175 alt_id: CHEBI:12839 is_a: CHEBI:37531 [Term] id: CHEBI:27193 name: undecaprenyl phosphate synonym: "undecaprenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:16141 name: undecaprenyl dihydrogen phosphate alt_id: CHEBI:9864 alt_id: CHEBI:15285 alt_id: CHEBI:15286 def: "The all-trans-isomer of undecaprenyl phosphate." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C55H91O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPHFKCTOZIAFY-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25126-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00348 "KEGG COMPOUND" is_a: CHEBI:27193 relationship: is_conjugate_acid_of CHEBI:57654 [Term] id: CHEBI:60468 name: di-trans,poly-cis-undecaprenyl phosphate def: "An undecaprenyl phosphate having two (E)- and eight (Z)-double bonds." [] synonym: "di-trans,octa-cis-Undecaprenyl phosphate" RELATED [ChEBI:] synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,octacis-Undecaprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C55H91O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPHFKCTOZIAFY-NTDVEAECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17556 "KEGG COMPOUND" is_a: CHEBI:27193 relationship: is_conjugate_acid_of CHEBI:60392 [Term] id: CHEBI:7525 name: nerolidyl diphosphate relationship: has_functional_parent CHEBI:7524 is_a: CHEBI:37531 [Term] id: CHEBI:26203 name: polyprenol triphosphate synonym: "polyprenol triphosphates" RELATED [ChEBI:] is_a: CHEBI:16460 [Term] id: CHEBI:17961 name: farnesyl triphosphate alt_id: CHEBI:14232 alt_id: CHEBI:24019 alt_id: CHEBI:4980 def: "A polyprenol triphosphate where the polyprenol component is farnesol." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesol triphosphate" RELATED [CBN:] synonym: "farnesyl triphosphate (3-)" RELATED [UniProt:] synonym: "Farnesyl triphosphate" EXACT [KEGG COMPOUND:] synonym: "C15H29O10P3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR03010006 "LIPID MAPS instance" xref: KEGG COMPOUND:C03115 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58331 is_a: CHEBI:26203 [Term] id: CHEBI:16057 name: prenyl diphosphate alt_id: CHEBI:26245 alt_id: CHEBI:42074 alt_id: CHEBI:4616 alt_id: CHEBI:341937 alt_id: CHEBI:8394 alt_id: CHEBI:14883 alt_id: CHEBI:23803 alt_id: CHEBI:12280 alt_id: CHEBI:14169 def: "A phosphoantigen comprising the O-pyrophosphate of prenol." [] synonym: "DMAPP" RELATED [ChEBI:] synonym: "3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethylallyl pyrophosphate" RELATED [ChemIDplus:] synonym: "3-methylbut-2-enyl phosphono hydrogen phosphate" RELATED [DrugBank:] synonym: "DIMETHYLALLYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "Dimethylallyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta-Prenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Prenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Dimethylallyl pyrophosphate" RELATED [ChEMBL:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01785 "DrugBank" xref: CiteXplore:10608778 "PubMed citation" xref: ChemIDplus:358-72-5 "CAS Registry Number" xref: LIPID MAPS:LMPR01010001 "LIPID MAPS instance" xref: Beilstein:1713791 "Beilstein Registry Number" xref: PDBeChem:DMA "PDBeChem" xref: KEGG COMPOUND:C00235 "KEGG COMPOUND" xref: KEGG COMPOUND:358-72-5 "CAS Registry Number" is_a: CHEBI:26250 relationship: is_conjugate_acid_of CHEBI:57623 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 [Term] id: CHEBI:16584 name: isopentenyl diphosphate alt_id: CHEBI:6037 alt_id: CHEBI:24907 alt_id: CHEBI:14473 def: "A prenol phosphate epitope comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent." [] synonym: "Mono(3-methyl-3-butenyl) diphosphate" RELATED [ChemIDplus:] synonym: "IPPP" RELATED [ChEBI:] synonym: "Diphosphoric acid mono(3-methyl-3-butenyl) ester" RELATED [ChemIDplus:] synonym: "3-Methyl-3-butenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "3-methylbut-3-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-3-Isopentenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "Isopentenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "Isopentenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "delta3-Methyl-3-butenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta3-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta3-isopentenyl diphosphate" RELATED [ChEBI:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:358-71-4 "CAS Registry Number" xref: CiteXplore:7584140 "PubMed citation" xref: Beilstein:1713792 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01010008 "LIPID MAPS instance" xref: CiteXplore:7753173 "PubMed citation" xref: ChEMBL:341905 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00129 "KEGG COMPOUND" xref: KEGG COMPOUND:358-71-4 "CAS Registry Number" is_a: CHEBI:26250 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_acid_of CHEBI:128769 [Term] id: CHEBI:15664 name: (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate alt_id: CHEBI:10952 alt_id: CHEBI:632 def: "A prenol phosphate epitope comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent." [] synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl pyrophosphate" RELATED [ChEBI:] synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MDSIZRKJVDMQOQ-GORDUTHDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12646635 "PubMed citation" xref: ChEMBL:340699 "ChEMBL COMPOUND" xref: Beilstein:9060574 "Beilstein Registry Number" xref: KEGG COMPOUND:C11811 "KEGG COMPOUND" is_a: CHEBI:26250 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:59544 relationship: is_conjugate_acid_of CHEBI:128753 [Term] id: CHEBI:26875 name: terpenyl phosphate synonym: "terpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26873 is_a: CHEBI:37841 [Term] id: CHEBI:25412 name: monoterpenyl phosphate synonym: "monoterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 [Term] id: CHEBI:15395 name: (+)-bornyl diphosphate alt_id: CHEBI:15 alt_id: CHEBI:41266 alt_id: CHEBI:10757 alt_id: CHEBI:18441 def: "A monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol." [] synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Bornyl-diphosphate" RELATED [KEGG COMPOUND:] synonym: "(+)-bornyl diphosphate" EXACT [UniProt:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-WEDXCCLWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3997807 "PubMed citation" xref: LIPID MAPS:LMPR0102120009 "LIPID MAPS instance" xref: CiteXplore:3759972 "PubMed citation" xref: CiteXplore:4084562 "PubMed citation" xref: KEGG COMPOUND:C03190 "KEGG COMPOUND" is_a: CHEBI:22912 is_a: CHEBI:25412 relationship: is_conjugate_acid_of CHEBI:57293 relationship: is_enantiomer_of CHEBI:64298 relationship: has_functional_parent CHEBI:15393 [Term] id: CHEBI:6468 name: linaloyl diphosphate relationship: has_functional_parent CHEBI:17580 is_a: CHEBI:25412 [Term] id: CHEBI:50272 name: chrysanthemyl diphosphate def: "A monoterpenyl phosphate that has formula C10H20O7P2." [] synonym: "[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1C(COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25412 [Term] id: CHEBI:50273 name: (R,R)-chrysanthemyl diphosphate def: "The (R,R)-diastereoisomer of chrysanthemyl diphosphate." [] synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50272 relationship: is_conjugate_acid_of CHEBI:58819 [Term] id: CHEBI:64298 name: (-)-bornyl diphosphate def: "A monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol." [] synonym: "(-)-bornyl pyrophosphate" RELATED [ChEBI:] synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3997807 "PubMed citation" xref: CiteXplore:3759972 "PubMed citation" xref: Reaxys:8858542 "Reaxys Registry Number" xref: CiteXplore:4084562 "PubMed citation" is_a: CHEBI:22912 is_a: CHEBI:25412 relationship: is_conjugate_acid_of CHEBI:64285 relationship: is_enantiomer_of CHEBI:15395 relationship: has_functional_parent CHEBI:15394 [Term] id: CHEBI:36772 name: diterpenyl phosphate synonym: "diterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 [Term] id: CHEBI:23375 name: copalyl diphosphate def: "A diterpenyl phosphate that has formula C20H36O7P2." [] synonym: "3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-RVDMUPIBSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C06089 "KEGG COMPOUND" is_a: CHEBI:36770 is_a: CHEBI:36772 [Term] id: CHEBI:29739 name: 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate def: "The 5alpha,9beta,10alpha-diastereomer of copalyl diphosphate." [] synonym: "syn-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-HZEYQZKKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11902 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104030003 "LIPID MAPS instance" is_a: CHEBI:23375 relationship: is_conjugate_acid_of CHEBI:58622 [Term] id: CHEBI:30939 name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate alt_id: CHEBI:10760 alt_id: CHEBI:29558 def: "The 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate." [] synonym: "copalyl diphosphate" RELATED [IUBMB:] synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "(+)-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-ATPOGHATSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104030002 "LIPID MAPS instance" xref: KEGG COMPOUND:C11901 "KEGG COMPOUND" is_a: CHEBI:23375 relationship: is_enantiomer_of CHEBI:28151 relationship: is_conjugate_acid_of CHEBI:58635 [Term] id: CHEBI:28151 name: 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate alt_id: CHEBI:3873 alt_id: CHEBI:12813 def: "A copalyl diphosphate that has formula C20H36O7P2." [] synonym: "ent-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "(-)-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate" RELATED [JCBN:] synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-PGHZQYBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8594375 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104030001 "LIPID MAPS instance" xref: KEGG COMPOUND:C06089 "KEGG COMPOUND" is_a: CHEBI:23375 relationship: is_enantiomer_of CHEBI:30939 relationship: is_conjugate_acid_of CHEBI:58553 [Term] id: CHEBI:50303 name: terpentedienyl diphosphate def: "The O-diphospho derivative of terpentedienol." [] synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRXYMJDDAXEN-LENLPTBCSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:50302 is_a: CHEBI:36772 relationship: is_conjugate_acid_of CHEBI:58821 [Term] id: CHEBI:50388 name: tuberculosinyl diphosphate alt_id: CHEBI:63713 def: "A diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol." [] synonym: "5(6),13-halimadiene-15-yl diphosphate" RELATED [ChEBI:] synonym: "halima-5(6),13-dien-15-ol diphosphate" RELATED [ChEBI:] synonym: "tuberculosinol diphosphate" RELATED [ChEBI:] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "halima-5,13-dien-15-yl diphosphate" RELATED [UniProt:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSHPRCHMGHBGC-AHKHSGQUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15719101 "PubMed citation" xref: SUBMITTER:15719101 "PubMed citation" relationship: has_functional_parent CHEBI:50387 is_a: CHEBI:36772 relationship: is_conjugate_acid_of CHEBI:58822 [Term] id: CHEBI:63750 name: (13E)-labda-7,13-dien-15-yl diphosphate def: "A diterpenyl phosphate that is the O-diphospho derivative of (13E)-labda-7,13-dien-15-ol." [] synonym: "(2E)-3-methyl-5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXMSAANDYUEKO-RVDMUPIBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21751328 "PubMed citation" is_a: CHEBI:36772 is_a: CHEBI:36770 relationship: is_conjugate_acid_of CHEBI:63682 [Term] id: CHEBI:64293 name: copal-8-ol diphosphate def: "A diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl." [] synonym: "(2E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O8P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)(O)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGVATANBJCRHY-NUKBDRAPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36772 is_a: CHEBI:36770 relationship: is_conjugate_acid_of CHEBI:64283 [Term] id: CHEBI:36780 name: triterpenyl phosphate synonym: "triterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 [Term] id: CHEBI:15442 name: presqualene diphosphate alt_id: CHEBI:26261 alt_id: CHEBI:8401 alt_id: CHEBI:14886 def: "A triterpenyl phosphate that has formula C30H52O7P2." [] synonym: "[(1R,2R,3R)-2-[(E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate" RELATED [IUBMB:] synonym: "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Presqualene diphosphate" EXACT [KEGG COMPOUND:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATZKAUGGNMSCCY-VYCBRMPGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:784849 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03428 "KEGG COMPOUND" is_a: CHEBI:36780 relationship: is_conjugate_acid_of CHEBI:57310 is_a: CHEBI:36615 [Term] id: CHEBI:36782 name: tetraterpenyl phosphate synonym: "tetraterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 [Term] id: CHEBI:14885 name: prephytoene diphosphate def: "A tetraterpenyl phosphate that has formula C40H68O7P2." [] synonym: "prephytoene diphosphate" EXACT [UniProt:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-QKUGLALCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23044 is_a: CHEBI:36782 [Term] id: CHEBI:50279 name: (1S,2S,3S)-prephytoene diphosphate def: "A prephytoene diphosphate that has formula C40H68O7P2." [] synonym: "{(1S,2S,3S)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "prelycopersene pyrophosphate" RELATED [ChemIDplus:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-XGYYIUAYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38005-61-7 "CAS Registry Number" xref: Beilstein:2034536 "Beilstein Registry Number" is_a: CHEBI:14885 relationship: is_enantiomer_of CHEBI:17090 [Term] id: CHEBI:17090 name: (1R,2R,3R)-prephytoene diphosphate alt_id: CHEBI:26260 alt_id: CHEBI:8400 def: "The (1R,2R,3R)-diastereomer of prephytoene diphosphate." [] synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Prephytoene diphosphate" RELATED [KEGG COMPOUND:] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070253 "LIPID MAPS instance" xref: KEGG COMPOUND:C03427 "KEGG COMPOUND" is_a: CHEBI:14885 relationship: is_enantiomer_of CHEBI:50279 relationship: is_conjugate_acid_of CHEBI:58011 [Term] id: CHEBI:23875 name: dolichol phosphate is_a: CHEBI:16030 is_a: CHEBI:37841 [Term] id: CHEBI:27845 name: dehydrodolichyl diphosphate alt_id: CHEBI:4362 alt_id: CHEBI:23593 is_a: CHEBI:23875 [Term] id: CHEBI:16214 name: dolichyl phosphate alt_id: CHEBI:14200 alt_id: CHEBI:4693 alt_id: CHEBI:23874 def: "A dolichol phosphate that has formula C20H37O4P(C5H8)n." [] synonym: "Dolicholmonophosphate" RELATED [ChemIDplus:] synonym: "Dolichyl monophosphate" RELATED [ChemIDplus:] synonym: "dolichol monophosphate" RELATED [ChemIDplus:] synonym: "alpha-[2-methyl-4-(phosphonooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichyl phosphate" EXACT [KEGG COMPOUND:] synonym: "Dolichol phosphate" RELATED [KEGG COMPOUND:] synonym: "C20H37O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=GYBNOAFGEKAZTA-QOLULZROSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12698-55-4 "CAS Registry Number" xref: KEGG GLYCAN:G10622 "KEGG GLYCAN" xref: KEGG COMPOUND:C00110 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57683 relationship: has_functional_parent CHEBI:16091 is_a: CHEBI:23875 [Term] id: CHEBI:15750 name: dolichyl diphosphate alt_id: CHEBI:4691 alt_id: CHEBI:23876 alt_id: CHEBI:14197 def: "A dolichol phosphate that has formula C20H38O7P2(C5H8)n." [] synonym: "Dolichyl pyrophosphate" RELATED [ChemIDplus:] synonym: "Dolichol pyrophosphate" RELATED [ChemIDplus:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Dolichol diphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H38O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=MXGLYEVGJRXBTP-QOLULZROSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37247-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00621 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57497 is_a: CHEBI:23875 [Term] id: CHEBI:60156 name: oxidised phospholipid def: "The oxidised form of phospholipids, and a possible biomarker of atherogenesis." [] synonym: "oxidised phospholipids" RELATED [ChEBI:] synonym: "oxidized phospholipid" RELATED [ChEBI:] synonym: "OxPLs" RELATED [ChEBI:] synonym: "oxidized phospholipids" RELATED [ChEBI:] synonym: "OxPL" RELATED [ChEBI:] xref: CiteXplore:15583011 "PubMed citation" is_a: CHEBI:16247 [Term] id: CHEBI:60456 name: oxidised cardiolipin def: "An oxidised form of cardiolipin, usually arising from either chemical or enzymic oxidation of any C=C double bonds in the phosphatidyl acyl groups." [] synonym: "oxidised cardiolipins" RELATED [ChEBI:] synonym: "OxCL" RELATED [ChEBI:] synonym: "oxidized cardiolipin" RELATED [ChEBI:] synonym: "oxidized cardiolipins" RELATED [ChEBI:] xref: CiteXplore:11181467 "PubMed citation" xref: CiteXplore:9294215 "PubMed citation" is_a: CHEBI:60156 [Term] id: CHEBI:37739 name: glycerophospholipid alt_id: CHEBI:5456 alt_id: CHEBI:24362 def: "Any glycerolipid having a phosphate group ester-linked to the sn-3 carbon of the glycerol backbone." [] synonym: "phosphatides" RELATED [ChEBI:] synonym: "phosphoglyceride" RELATED [ChEBI:] synonym: "glycerophospholipids" RELATED [ChEBI:] synonym: "phosphoglycerides" RELATED [ChEBI:] synonym: "phosphatide" RELATED [ChEBI:] xref: CiteXplore:17393491 "PubMed citation" is_a: CHEBI:16247 is_a: CHEBI:35741 [Term] id: CHEBI:32957 name: lysophosphatidic acids def: "Derivatives of phosphatidic acids resulting from hydrolytic removal of one of the two acyl groups." [] is_a: CHEBI:37739 [Term] id: CHEBI:60815 name: lysobisphosphatidic acid def: "A lysophosphatidic acid having the unusual property of a phosphodiester moiety linked to positions sn-1 and sn1' of glycerol; and two additional fatty acids esterified to the glycerol head group." [] synonym: "BMP" RELATED [ChEBI:] synonym: "LBPA" RELATED [ChEBI:] synonym: "bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:] synonym: "C10H11O12PR4" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OCC(COC([*])=O)OC([*])=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19857945 "PubMed citation" xref: CiteXplore:18052935 "PubMed citation" xref: CiteXplore:12008959 "PubMed citation" xref: CiteXplore:10101262 "PubMed citation" is_a: CHEBI:32957 [Term] id: CHEBI:60817 name: 2,2'-lysobisphosphatidic acid def: "A lysobisphosphatidic acid carrying the fatty acyl groups at positions sn-2 and sn-2' of glycerol." [] synonym: "2,2'-bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:] synonym: "6-hydroxy-3,9-bis(hydroxymethyl)-6-oxido-11-oxo-2,5,7,10-tetraoxa-6lambda(5)-phosphaundecane-1,11-dianoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-BMP" RELATED [ChEBI:] synonym: "2,2'-LBPA" RELATED [ChEBI:] synonym: "C8H13O10PR2" RELATED FORMULA [ChEBI:] synonym: "OCC(COP(O)(=O)OCC(CO)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12008959 "PubMed citation" is_a: CHEBI:60815 [Term] id: CHEBI:60818 name: 3,3'-lysobisphosphatidic acid def: "A lysobisphosphatidic acid carrying the fatty acyl groups at positions sn-3 and sn-3' of glycerol." [] synonym: "3,3'-bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:] synonym: "3,3'-LBPA" RELATED [ChEBI:] synonym: "4,7,10-trihydroxy-7-oxido-13-oxo-2,6,8,12-tetraoxa-7lambda(5)-phosphatridecane-1,13-dianoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13O10PR2" RELATED FORMULA [ChEBI:] synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12008959 "PubMed citation" is_a: CHEBI:60815 [Term] id: CHEBI:60358 name: diphosphatidyl propylene glycol def: "A derivative of cardiolipin lacking the 2-hydroxy group of the central glycerol moiety." [] synonym: "2'-deoxycardiolipin" RELATED [ChEBI:] synonym: "DPPG" RELATED [ChEBI:] synonym: "deoxycardiolipin" RELATED [ChEBI:] synonym: "C13H18O16P2R4" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OCCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2390812 "PubMed citation" is_a: CHEBI:37739 relationship: has_role CHEBI:59132 [Term] id: CHEBI:24360 name: glycerophosphoglycerols is_a: CHEBI:37739 [Term] id: CHEBI:27923 name: 2-acyl-sn-glycero-3-phosphoglycerol alt_id: CHEBI:985 alt_id: CHEBI:19439 is_a: CHEBI:24360 [Term] id: CHEBI:17517 name: phosphatidylglycerol alt_id: CHEBI:26033 alt_id: CHEBI:14804 alt_id: CHEBI:8130 alt_id: CHEBI:26032 def: "A glycerol substituted at the 3-position by a phosphatidyl group." [] synonym: "phosphatidylglycerols" RELATED [ChEBI:] synonym: "C8H13O10PR2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00344 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60523 is_a: CHEBI:24360 [Term] id: CHEBI:17264 name: phosphatidylglycerol phosphate alt_id: CHEBI:14805 alt_id: CHEBI:36724 alt_id: CHEBI:8131 def: "A phosphatidylglycerol in which one of the hydroxy groups of the glycerol moiety has been converted to the corresponding dihydrogen phosphate." [] synonym: "phosphatidylglycerol phosphates" RELATED [ChEBI:] synonym: "Phosphatidylglycerophosphate" RELATED [KEGG COMPOUND:] synonym: "C8H14O13P2R2" RELATED FORMULA [ChEBI:] synonym: "OC(COP(O)(O)=O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:60522 is_a: CHEBI:17517 [Term] id: CHEBI:37393 name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate alt_id: CHEBI:19930 alt_id: CHEBI:11681 synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphates" RELATED [ChEBI:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "3(3-Phosphatidyl-)L-glycerol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "3(3-sn-Phosphatidyl)-sn-glycerol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylglycerophosphate" RELATED [KEGG COMPOUND:] synonym: "C8H14O13P2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03892 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60110 is_a: CHEBI:17264 [Term] id: CHEBI:34080 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}glycerol is_a: CHEBI:17517 [Term] id: CHEBI:60291 name: L-alpha-phosphatidyl-DL-glycerol def: "An sn-glycerol 3-phosphate backbone ester-bonded to either saturated or unsaturated fatty acids on carbons 1 and 2. A further glycerol substituent is bonded via a phosphomonoester linkage." [] synonym: "1,2-diacyl-sn-glycero-3-phospho-(1-rac-glycerol)" RELATED [ChEBI:] synonym: "C8H13O10PR2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:16105103 "PubMed citation" is_a: CHEBI:17517 [Term] id: CHEBI:60352 name: dimethyl cardiolipin def: "The dimethyl phosphate ester of cardiolipin." [] synonym: "dimethylcardiolipin" RELATED [ChEBI:] synonym: "C15H22O17P2R4" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OCC(O)COP(=O)(OC)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2390812 "PubMed citation" is_a: CHEBI:17517 relationship: has_functional_parent CHEBI:28494 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60353 name: acetyl cardiolipin def: "A derivative of cardiolipin having an acetyl group attached to the free hydroxy group of the central glycerol moiety." [] synonym: "2'-O-acetyl-1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylcardiolipin" RELATED [ChEBI:] synonym: "C15H20O18P2R4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2390812 "PubMed citation" is_a: CHEBI:17517 relationship: has_functional_parent CHEBI:28494 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60426 name: dioleoyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "C18:1 PG" RELATED [ChEBI:] synonym: "C18:1 phosphatidylglycerol" RELATED [ChEBI:] synonym: "DOPG" RELATED [ChEBI:] synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H79O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSNRWDQKZIEDDB-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11330963 "Reaxys Registry Number" xref: ChemIDplus:62700-69-0 "CAS Registry Number" xref: Patent:EP1576953 "Patent" xref: CiteXplore:1694860 "PubMed citation" xref: CiteXplore:1602135 "PubMed citation" xref: CiteXplore:10936025 "PubMed citation" xref: Patent:US5415869 "Patent" is_a: CHEBI:17517 [Term] id: CHEBI:60430 name: monolysocardiolipin def: "A phosphatidylglycerol consisting of cardiolipin lacking one fatty acyl group from the 2 or 2'-position." [] synonym: "monolyso-cardiolipin" RELATED [ChEBI:] synonym: "MLCL" RELATED [KEGG COMPOUND:] synonym: "monolyso cardiolipin" RELATED [ChEBI:] synonym: "monolysoDPG" RELATED [ChEBI:] synonym: "monolyso-CL" RELATED [ChEBI:] synonym: "Monolysocardiolipin" EXACT [KEGG COMPOUND:] synonym: "lysoDPG" RELATED [ChEBI:] synonym: "C12H19O16P2R3" RELATED FORMULA [ChEBI:] synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: CiteXplore:1627234 "PubMed citation" xref: KEGG COMPOUND:C18129 "KEGG COMPOUND" is_a: CHEBI:17517 relationship: is_conjugate_acid_of CHEBI:64743 [Term] id: CHEBI:60431 name: 2,2'-dilyso cardiolipin def: "A phosphatidylglycerol consisting of cardiolipin lacking two fatty acyl groups from the 2 and 2'-positions." [] synonym: "2,2'-dilyso-1,3-diphosphatidylglycerol" RELATED [ChEBI:] synonym: "2,2'-dilyso DPG" RELATED [ChEBI:] synonym: "2,2'-dilysocardiolipin" RELATED [ChEBI:] synonym: "2,2'-dilyso diphosphatidyl glycerol" RELATED [ChEBI:] synonym: "dilyso cardiolipin" RELATED [ChEBI:] synonym: "2,2'-dilyso diphosphatidylglycerol" RELATED [ChEBI:] synonym: "C11H20O15P2R2" RELATED FORMULA [ChEBI:] synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: CiteXplore:1627234 "PubMed citation" is_a: CHEBI:17517 [Term] id: CHEBI:62863 name: 1,1'-dilinoleyl 2,2'-dilysocardiolipin def: "A 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as linoleoyl." [] synonym: "1'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol" RELATED [ChEBI:] synonym: "(2R,14R)-2,5,8,11,14-pentahydroxy-5,11-dioxido-4,6,10,12-tetraoxa-5l5,11l5-diphosphapentadecane-1,15-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" RELATED [LIPID MAPS:] synonym: "DLCL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" RELATED [LIPID MAPS:] synonym: "1,1'-dilinoleoyl 2,2'-dilysocardiolipin" RELATED [ChEBI:] synonym: "C45H82O15P2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,46-48H,3-10,15-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNDZCACUIYQVRO-XWAAZOOPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP12070001 "LIPID MAPS instance" xref: CiteXplore:21389252 "PubMed citation" is_a: CHEBI:60431 [Term] id: CHEBI:60722 name: dilinoleoyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both linoleoyl." [] synonym: "C18:2 phosphatidylglycerol" RELATED [ChEBI:] synonym: "C18:2 PG" RELATED [ChEBI:] synonym: "Dilinoleoylphosphatidylglycerol" RELATED [ChemIDplus:] synonym: "C42H75O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=AKWGRDPPGYFWIW-MAZCIEHSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89315-60-6 "CAS Registry Number" is_a: CHEBI:17517 [Term] id: CHEBI:60723 name: dimyristoyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both myristoyl." [] synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14:0 PG" RELATED [ChEBI:] synonym: "Dimyristoylphosphatidylglycerol" RELATED [ChemIDplus:] synonym: "C14:0 phosphatidylglycerol" RELATED [ChEBI:] synonym: "C34H67O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHQZTVXXXJVHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: Reaxys:6622861 "Reaxys Registry Number" xref: ChemIDplus:61361-72-6 "CAS Registry Number" is_a: CHEBI:17517 [Term] id: CHEBI:60724 name: dipalmitoyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both palmitoyl." [] synonym: "1,2-Dipalmitoyl-Phosphatidyl-Glycerole" RELATED [DrugBank:] synonym: "C16:0 phosphatidylglycerol" RELATED [ChEBI:] synonym: "C16:0 PG" RELATED [ChEBI:] synonym: "1,2-Dipalmitoylphosphatidylglycerol" RELATED [ChemIDplus:] synonym: "Dipalmitoylphosphatidylglycerol" RELATED [ChemIDplus:] synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H75O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)" RELATED InChI [ChEBI:] synonym: "InChIKey=BIABMEZBCHDPBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: DrugBank:DB02043 "DrugBank" xref: Reaxys:2319228 "Reaxys Registry Number" xref: ChemIDplus:4537-77-3 "CAS Registry Number" is_a: CHEBI:17517 [Term] id: CHEBI:60725 name: dilauroyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl." [] synonym: "Dilauroylphosphatidylglycerol" RELATED [ChEBI:] synonym: "C12:0 PG" RELATED [ChEBI:] synonym: "1,2-dilauroylphosphatidylglycerol" RELATED [ChEBI:] synonym: "C12:0 phosphatidylglycerol" RELATED [ChEBI:] synonym: "didodecanoyl phosphatidylglycerol" RELATED [ChEBI:] synonym: "C30H59O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-29(33)37-25-28(26-39-41(35,36)38-24-27(32)23-31)40-30(34)22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3,(H,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=LHCZDUCPSRJDJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2196723 "Reaxys Registry Number" xref: CiteXplore:1694860 "PubMed citation" is_a: CHEBI:17517 [Term] id: CHEBI:61056 name: distearoyl phosphatidylglycerol def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both stearoyl." [] synonym: "phosphoric acid mono-(2,3-bis-stearoyloxy-propyl ester)" RELATED [ChEBI:] synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18:0 PG" RELATED [ChEBI:] synonym: "dioctanoylphosphatididylglycerol" RELATED [ChEBI:] synonym: "distearoylphoshatidylglycerol" RELATED [ChEBI:] synonym: "1,2-di-O-stearoyl-rac-3-glycerophosphate" RELATED [ChEBI:] synonym: "1,2-di-O-octadecanoyl-rac-3-glycerophosphate" RELATED [ChEBI:] synonym: "DSPG" RELATED [ChemIDplus:] synonym: "18:0 PG" RELATED [ChEBI:] synonym: "Octadecanoic acid, 1-((((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "Distearoyl ppg" RELATED [ChemIDplus:] synonym: "C42H83O10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)" RELATED InChI [ChEBI:] synonym: "InChIKey=FVJZSBGHRPJMMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: Reaxys:1811267 "Reaxys Registry Number" xref: ChemIDplus:4537-78-4 "CAS Registry Number" is_a: CHEBI:17517 [Term] id: CHEBI:64961 name: 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) def: "A phosphatidylglycerol in which the phosphatidyl moiety has R-configuration and the glycerol moiety has S-configuration." [] synonym: "phosphatidylglycerol" RELATED [ChEBI:] synonym: "PG" RELATED [LIPID MAPS:] synonym: "C10H19O10P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:22052877 "PubMed citation" xref: LIPID MAPS:LMGP04010000 "LIPID MAPS instance" is_a: CHEBI:17517 relationship: is_conjugate_acid_of CHEBI:64716 [Term] id: CHEBI:17511 name: 3-O-L-alanyl-1-O-phosphatidylglycerol alt_id: CHEBI:11749 alt_id: CHEBI:1613 alt_id: CHEBI:19947 def: "Phosphatidylglycerol substituted at O-3 by a L-alanyl group." [] synonym: "1-O-(3-O-L-alanylphosphatidyl)glycerol" RELATED [ChEBI:] synonym: "C11H18NO11PR2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_tautomer_of CHEBI:60524 is_a: CHEBI:17517 [Term] id: CHEBI:28494 name: cardiolipin alt_id: CHEBI:23037 alt_id: CHEBI:3411 alt_id: CHEBI:41403 def: "A phosphatidylglycerol composed of two molecules of phosphatidic acid covalently linked to a molecule of glycerol." [] synonym: "cardiolipins" RELATED [ChEBI:] synonym: "DPG" RELATED [ChEBI:] synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cardiolipin" EXACT [KEGG COMPOUND:] synonym: "Diphosphatidylglycerol" RELATED [KEGG COMPOUND:] synonym: "1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "CARDIOLIPIN" EXACT [PDBeChem:] synonym: "C13H18O17P2R4" RELATED FORMULA [ChEBI:] synonym: "OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10540156 "PubMed citation" xref: CiteXplore:3196084 "PubMed citation" xref: LIPID MAPS:LMGP12010000 "LIPID MAPS instance" xref: CiteXplore:1694860 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG COMPOUND:C05980 "KEGG COMPOUND" xref: PDBeChem:CDN "PDBeChem" relationship: is_conjugate_acid_of CHEBI:62237 is_a: CHEBI:17517 [Term] id: CHEBI:60356 name: tetraoleyl cardiolipin def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl." [] synonym: "1',3'-bis{1,2-bis[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho}-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'2,2'-tetraoleoylcardiolipin" RELATED [ChEBI:] synonym: "tetraoleoyl cardiolipin" RELATED [ChEBI:] synonym: "(9Z,21R,33R,44Z)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'2,2'-tetraoleylcardiolipin" RELATED [ChEBI:] synonym: "tetraoleylcardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetraoleyl cardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetraoleoyl cardiolipin" RELATED [ChEBI:] synonym: "tetraoleoylcardiolipin" RELATED [ChEBI:] synonym: "C81H150O17P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWHQNHQPSCPQNY-WVRHUKEESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9838546 "Beilstein Registry Number" xref: CiteXplore:2390812 "PubMed citation" xref: CiteXplore:1627234 "PubMed citation" is_a: CHEBI:28494 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60457 name: reduced cardiolipin def: "A reduced form of cardiolipin, usually arising from hydrogenation of any C=C double bonds in the phosphatidyl acyl groups." [] synonym: "CLred" RELATED [ChEBI:] synonym: "reduced cardiolipins" RELATED [ChEBI:] synonym: "hydrocardiolipin" RELATED [ChEBI:] xref: CiteXplore:17150088 "PubMed citation" xref: CiteXplore:21389252 "PubMed citation" xref: CiteXplore:11181467 "PubMed citation" xref: CiteXplore:9294215 "PubMed citation" is_a: CHEBI:28494 [Term] id: CHEBI:62861 name: tetrastearoyl cardiolipin def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as stearoyl (octadecanoyl)." [] synonym: "tetra-dodecanoyl cardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetrastearoylcardiolipin" RELATED [ChEBI:] synonym: "1',3'-bis[1,2-bis(octadecanoyl)-sn-glycero-3-phospho]-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'2,2'-tetrastearoyl cardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetra-dodecanoylcardiolipin" RELATED [ChEBI:] synonym: "tetrastearoylcardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetra-dodecanoyl cardiolipin" RELATED [ChEBI:] synonym: "tetra-dodecanoylcardiolipin" RELATED [ChEBI:] synonym: "(21R,33R)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentacontane-21,33-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C81H158O17P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVTUQDWPJJBEHJ-KZCWQMDCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1900028 "Reaxys Registry Number" xref: CiteXplore:21389252 "PubMed citation" xref: CiteXplore:21877718 "PubMed citation" is_a: CHEBI:28494 [Term] id: CHEBI:62862 name: tetramyristoyl cardiolipin def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl)." [] synonym: "1,1'2,2'-tetramyristoylcardiolipin" RELATED [ChEBI:] synonym: "(17R,29R)-20,23,26-trihydroxy-20,26-dioxido-14,32-dioxo-15,19,21,25,27,31-hexaoxa-20lambda(5),26lambda(5)-diphosphapentatetracontane-17,29-diyl ditetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramyristoylcardiolipin" RELATED [ChEBI:] synonym: "1,1'2,2'-tetramyristoyl cardiolipin" RELATED [ChEBI:] synonym: "1',3'-bis[1,2-bis(tetradecanoyl)-sn-glycero-3-phospho]-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H126O17P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDCJNZZAOLRVCP-GTOSQJSUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21182822 "PubMed citation" xref: Patent:KR20090007558 "Patent" xref: CiteXplore:20451316 "PubMed citation" xref: CiteXplore:19406017 "PubMed citation" xref: Patent:MX2008010826 "Patent" xref: Patent:WO2007100808 "Patent" xref: CiteXplore:19965604 "PubMed citation" xref: CiteXplore:18206648 "PubMed citation" xref: CiteXplore:21389252 "PubMed citation" xref: CiteXplore:19180361 "PubMed citation" xref: CiteXplore:15233408 "PubMed citation" xref: CiteXplore:16105667 "PubMed citation" xref: Reaxys:6130339 "Reaxys Registry Number" xref: CiteXplore:10882668 "PubMed citation" xref: CiteXplore:21256109 "PubMed citation" xref: Patent:US2010323000 "Patent" xref: CiteXplore:17293402 "PubMed citation" xref: CiteXplore:15909540 "PubMed citation" xref: CiteXplore:2713413 "PubMed citation" is_a: CHEBI:28494 [Term] id: CHEBI:5457 name: glycerophosphoglycerol def: "A glycerophosphoglycerol where both glycerol moieties are attached at primary positions." [] synonym: "bis(2,3-dihydroxypropyl) hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSXHMJULHSJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03274 "KEGG COMPOUND" xref: Beilstein:1727736 "Beilstein Registry Number" is_a: CHEBI:24360 relationship: is_conjugate_acid_of CHEBI:61933 [Term] id: CHEBI:64956 name: sn-glycero-3-phospho-(1'-sn-glycerol) def: "A glycerophosphoglycerol having (R,S)-configuration." [] synonym: "(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15O8P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COP(O)(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSXHMJULHSJN-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2051861 "Reaxys Registry Number" is_a: CHEBI:5457 relationship: is_conjugate_acid_of CHEBI:64717 [Term] id: CHEBI:62747 name: 1-acyl-sn-glycero-3-phosphoglycerol def: "A glycerophosphoglycerol in which sn-glycerol, acylated at O(1), is linked through a phospho group at O(3) to O(1) of glycerol." [] synonym: "1-O-acyl-sn-glycero-3-phosphoglycerol" RELATED [ChEBI:] synonym: "1-acyl-sn-glycero-3-phosphoglycerols" RELATED [ChEBI:] synonym: "(2R)-1-hydroxy-3-{[hydroxy(2-hydroxybutoxy)phosphoryl]oxy}propan-2-yl alkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O9PR" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C18126 "KEGG COMPOUND" is_a: CHEBI:24360 [Term] id: CHEBI:64845 name: 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) def: "A 1-acyl-sn-glycero-3-phosphoglycerol in which the glycerol moiety has R-configuration." [] synonym: "(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl alkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)COP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62747 relationship: is_conjugate_acid_of CHEBI:64840 [Term] id: CHEBI:36315 name: glycerophosphoinositol alt_id: CHEBI:35770 alt_id: CHEBI:26040 def: "Any glycerophospholipid having the polar alcohol inositol esterified to the phosphate group at the sn-3 position of the glycerol backbone." [] synonym: "GPI" RELATED [ChEBI:] synonym: "glycerophosphoinositols" RELATED [ChEBI:] xref: CiteXplore:14706866 "PubMed citation" is_a: CHEBI:37739 relationship: has_functional_parent CHEBI:24848 [Term] id: CHEBI:28874 name: phosphatidylinositol alt_id: CHEBI:494 alt_id: CHEBI:18877 def: "Any glycerophosphoinositol having one phosphatidyl group esterified to one of the hydroxy groups of inositol." [] synonym: "PI" RELATED [ChEBI:] synonym: "PtdIns" RELATED [ChEBI:] synonym: "phosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:36315 [Term] id: CHEBI:16749 name: 1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:677 alt_id: CHEBI:11280 alt_id: CHEBI:19086 alt_id: CHEBI:11283 alt_id: CHEBI:19088 alt_id: CHEBI:11291 alt_id: CHEBI:11292 alt_id: CHEBI:679 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns" RELATED [IUPAC:] synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" RELATED [IUPAC:] synonym: "phosphoinositide" RELATED [IUPAC:] synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" RELATED [IUPAC:] synonym: "(3-Phosphatidyl)-1-D-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C11H17O13PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01194 "KEGG COMPOUND" is_a: CHEBI:28874 relationship: is_conjugate_acid_of CHEBI:57880 [Term] id: CHEBI:17283 name: 1-phosphatidyl-1D-myo-inositol 3-phosphate alt_id: CHEBI:8133 alt_id: CHEBI:674 alt_id: CHEBI:11287 alt_id: CHEBI:19084 alt_id: CHEBI:11281 def: "A phosphatidylinositol 3-phosphate in which the inositol moiety is the D-myo-isomer." [] synonym: "PtdIns-3-P" RELATED [JCBN:] synonym: "PtdIns3P" RELATED [JCBN:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphatidylinositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04549 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 relationship: is_conjugate_acid_of CHEBI:58088 is_a: CHEBI:26034 [Term] id: CHEBI:17526 name: 1-phosphatidyl-1D-myo-inositol 4-phosphate alt_id: CHEBI:11289 alt_id: CHEBI:19085 alt_id: CHEBI:675 def: "A phosphatidylinositol 4-phosphate having 1D-myo-configuration." [] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns4P" RELATED [JCBN:] synonym: "PtdIns-4-P" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 4-monophosphate" RELATED [ChEBI:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 relationship: is_conjugate_acid_of CHEBI:58178 relationship: is_conjugate_acid_of CHEBI:61083 is_a: CHEBI:37530 [Term] id: CHEBI:16500 name: 1-phosphatidyl-1D-myo-inositol 5-phosphate alt_id: CHEBI:11290 alt_id: CHEBI:676 def: "A phosphatidylinositol 5-phosphate in which the inositol moiety has configuration 1D-myo." [] synonym: "PtdIns5P" RELATED [JCBN:] synonym: "PIP" RELATED [ChEBI:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns-5-P" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6095072 "PubMed citation" xref: KEGG COMPOUND:C11557 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37329 relationship: is_conjugate_acid_of CHEBI:57795 [Term] id: CHEBI:16152 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate alt_id: CHEBI:11285 alt_id: CHEBI:672 synonym: "PtsIns-3,4-P2" RELATED [JCBN:] synonym: "PtsIns(3,4)P2" RELATED [JCBN:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "C11H19O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11554 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37328 relationship: is_conjugate_acid_of CHEBI:57658 [Term] id: CHEBI:16851 name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate alt_id: CHEBI:673 alt_id: CHEBI:11286 synonym: "PtsIns(3,5)P2" RELATED [JCBN:] synonym: "PtsIns-3,5-P2" RELATED [JCBN:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [UniProt:] synonym: "C11H19O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11556 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37328 relationship: is_conjugate_acid_of CHEBI:57923 [Term] id: CHEBI:16618 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate alt_id: CHEBI:14807 alt_id: CHEBI:11284 alt_id: CHEBI:26039 alt_id: CHEBI:8136 synonym: "PIP3" RELATED [ChEBI:] synonym: "PtsIns-3,4,5-P3" RELATED [JCBN:] synonym: "PtsIns(3,4,5)P3" RELATED [JCBN:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "Phosphatidylinositol-3,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "C11H20O22P4R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05981 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 relationship: is_conjugate_acid_of CHEBI:57836 is_a: CHEBI:60169 [Term] id: CHEBI:34079 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}-1D-myo-inositol is_a: CHEBI:16749 [Term] id: CHEBI:64889 name: 1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol def: "A 1-phosphatidyl-D-myo-inositol in which the acyl group at position 1 is unspecified while that at position 2 is specified as palmitoyl (hexadecanoyl)." [] synonym: "1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16749 relationship: is_conjugate_acid_of CHEBI:64874 [Term] id: CHEBI:64890 name: 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol def: "A 1-phosphatidyl-D-myo-inositol in which the acyl group at position 1 is specified as palmitoyl (hexadecanoyl) while that at position 2 is unspecified." [] synonym: "1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol" RELATED [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16749 relationship: is_conjugate_acid_of CHEBI:64875 [Term] id: CHEBI:24410 name: glycosylphosphatidylinositol synonym: "glycosylphosphatidylinositols" RELATED [ChEBI:] synonym: "glycophosphatidylinositols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24385 is_a: CHEBI:24397 is_a: CHEBI:28874 [Term] id: CHEBI:24275 name: glucosaminylphosphatidylinositol synonym: "glucosaminylphosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:24410 [Term] id: CHEBI:17049 name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:53054 alt_id: CHEBI:20998 alt_id: CHEBI:12964 alt_id: CHEBI:12189 alt_id: CHEBI:4166 def: "A glucosaminylphosphatidylinositol compound consisting of D-glucosamine joined to 1-phosphatidyl-1D-myo-inositol via a (1->6)-alpha-linkage." [] synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "D-Glucosaminylphosphatidylinositol" RELATED [KEGG COMPOUND:] synonym: "C17H28NO17PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00144 "KEGG GLYCAN" xref: KEGG COMPOUND:C04248 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57997 is_a: CHEBI:24275 [Term] id: CHEBI:53055 name: 6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositol def: "A 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." [] synonym: "6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00145 "KEGG GLYCAN" is_a: CHEBI:17049 [Term] id: CHEBI:52572 name: acylglucosaminylphosphatidylinositol def: "An inositol compound having acylglucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "acylglucosaminylphosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:24275 [Term] id: CHEBI:15935 name: N-acetyl-D-glucosaminylphosphatidylinositol alt_id: CHEBI:7139 alt_id: CHEBI:12572 alt_id: CHEBI:21537 synonym: "N-acetyl-D-glucosaminylphosphatidylinositols" RELATED [ChEBI:] synonym: "N-Acetyl-D-glucosaminylphosphatidylinositol" EXACT [KEGG COMPOUND:] synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01288 "KEGG COMPOUND" is_a: CHEBI:52572 [Term] id: CHEBI:12195 name: 6-O-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol synonym: "6-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30NO18PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:15935 [Term] id: CHEBI:12194 name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:53052 def: "The alpha-anomer of 6-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol." [] synonym: "6-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C19H30NO18PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01288 "KEGG COMPOUND" xref: KEGG GLYCAN:G00143 "KEGG GLYCAN" is_a: CHEBI:12195 relationship: is_conjugate_acid_of CHEBI:57265 [Term] id: CHEBI:52585 name: 6-O-[alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38NO22PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 [Term] id: CHEBI:52587 name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H54N2O29P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 [Term] id: CHEBI:53122 name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-alpha-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] synonym: "C23H38NO22PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 [Term] id: CHEBI:53056 name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol def: "A 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." [] synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G00146 "KEGG GLYCAN" is_a: CHEBI:53122 [Term] id: CHEBI:52588 name: 6-O-\{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44N2O24P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24275 [Term] id: CHEBI:52584 name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H64N2O34P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24275 [Term] id: CHEBI:53057 name: 6-O-\{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." [] synonym: "6-O-{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00147 "KEGG GLYCAN" is_a: CHEBI:24275 [Term] id: CHEBI:53058 name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." [] synonym: "6-O-{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00148 "KEGG GLYCAN" is_a: CHEBI:24275 [Term] id: CHEBI:53059 name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." [] synonym: "6-O-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G00149 "KEGG GLYCAN" is_a: CHEBI:24275 [Term] id: CHEBI:53060 name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-6-(2-aminoethylphosphoryl)mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." [] synonym: "6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G13044 "KEGG GLYCAN" is_a: CHEBI:24275 [Term] id: CHEBI:52597 name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-2-acyl-1-phosphatidyl-1D-myo-inositol synonym: "C42H75N4O39P4R3" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H]4OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]3O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:53060 [Term] id: CHEBI:24409 name: glycosylphosphatidylinositolethanolamine is_a: CHEBI:24410 [Term] id: CHEBI:21668 name: N-alanyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:21675 name: N-asparaginyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:21676 name: N-aspartyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:21698 name: N-cysteinyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:21732 name: N-glycyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:21787 name: N-seryl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 [Term] id: CHEBI:59466 name: phosphatidylinositol mannoside def: "A glycosylphosphatidylinositol having mannose as the glycosyl moiety." [] synonym: "mannosylphosphatidylinositols" RELATED [ChEBI:] synonym: "phosphatidylinositol mannosides" RELATED [ChEBI:] synonym: "PIM" RELATED [ChEBI:] synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:] xref: CiteXplore:1702433 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:59386 name: 2-O-(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol def: "A glycosylphosphatidylinositol compound consisting of D-mannopyranose joined to 1-phosphatidyl-1D-myo-inositol via an alpha-(1->2)-linkage." [] synonym: "Phosphatidylinositol mannoside" RELATED [ChEBI:] synonym: "PIM" RELATED [ChEBI:] synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:] synonym: "C17H27O18PR2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1702433 "PubMed citation" xref: CiteXplore:7772860 "PubMed citation" is_a: CHEBI:59466 [Term] id: CHEBI:59530 name: 2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol def: "A phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position." [] synonym: "(2R)-3-({[2,6-bis(alpha-D-mannopyranosyl)-1D-myo-inositol-1-yl]phosphoryl}oxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H99O23P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGAHMXUNNQXCDP-WYPGTOPFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16982895 "PubMed citation" xref: Beilstein:11064394 "Beilstein Registry Number" xref: PDB:2GAZ "PDB" is_a: CHEBI:59466 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59636 name: PIM6 def: "A phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl redisude at the 2-position and a linear pentamannoside at position 6 of the inositol ring." [] synonym: "PIM6" EXACT [ChEBI:] synonym: "1-[(hydroxy{[(1R,2R,3S,4R,5R,6R)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl 9-methylnonadecanoate" RELATED [ChEBI:] synonym: "C81H147O43P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVRNLLQYWFCITI-YRZCAKCQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7542404 "PubMed citation" is_a: CHEBI:59466 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59524 name: lipoarabinomannan def: "A glycolipid comprising a glycosylphosphatidyl-myo-inositol-anchored lipoglycan; a virulence factor associated with Mycobacterium tuberculosis." [] synonym: "LAMs" RELATED [ChEBI:] synonym: "lipoarabinomannans" RELATED [ChEBI:] synonym: "LAM" RELATED [ChEBI:] xref: CiteXplore:12368438 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:59679 name: phospholipomannan def: "A family of glycolipids comprising phosphatidylinositol joined to linear chains of beta-(1->2)-linked mannosyl residues." [] synonym: "phospholipomannans" RELATED [ChEBI:] xref: CiteXplore:12138092 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:59681 name: lipophosphoglycan def: "A glycoconjugate expressed by Leishmania promastigotes, the stage of the parasite characteristic for the sandfly vector. Lipophosphoglycan consists of lysoalkyl-sn-glycerophosphoinositol linked to a phosphosaccharide core conserved in all species, which is connected to PO4-6Galbeta1,4Manalpha1 repeats with species-specific substitutions at the Gal residue; the repeats are capped by conserved and species-specific oligosaccharides." [] synonym: "LPPGs" RELATED [ChEBI:] synonym: "PPGs" RELATED [ChEBI:] synonym: "proteophosphoglycan" RELATED [ChEBI:] synonym: "LPGs" RELATED [ChEBI:] synonym: "lipophosphoglycans" RELATED [ChEBI:] synonym: "lipopeptidophosphoglycans" RELATED [ChEBI:] synonym: "lipopeptidophosphoglycan" RELATED [ChEBI:] synonym: "LPPG" RELATED [ChEBI:] synonym: "PPG" RELATED [ChEBI:] synonym: "proteophosphoglycans" RELATED [ChEBI:] synonym: "LPG" RELATED [ChEBI:] xref: CiteXplore:7693464 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:59682 name: glycoinositol phospholipid def: "Glycoinositol phospholipids (GIPLs) are abundant components of protozoa of the genus Leishmania. An identical core glycan is found in all cases, consisting of ethanolamine phosphate, three mannose residues and non-acetylated glucosamine linked to inositol. GIPLs anchor proteins expressed on the surface of essentially all eukaryotic cells and may endow such proteins with unusual properties." [] synonym: "GPI" RELATED [ChEBI:] synonym: "GIPLs" RELATED [ChEBI:] synonym: "GPIs" RELATED [ChEBI:] synonym: "glycoinositol phospholipids" RELATED [ChEBI:] synonym: "GIPL" RELATED [ChEBI:] xref: CiteXplore:1455519 "PubMed citation" xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:60484 name: phosphatidylinositol dimannoside def: "A glycosylphosphatidylinositol having dimannose as the glycosyl moiety; obtained via extraction of the cell wall of Mycobacterium bovis." [] synonym: "phosphatidylinositol dimannosides" RELATED [ChEBI:] xref: CiteXplore:2546701 "PubMed citation" is_a: CHEBI:24410 [Term] id: CHEBI:60485 name: phosphatidylinositol pentamannoside def: "A glycosylphosphatidylinositol having a pentamannose moiety of unspecified composition as the glycosyl fragment; obtained via extraction of the cell wall of Mycobacterium bovis." [] synonym: "phosphatidylinositol pentamannosides" RELATED [ChEBI:] is_a: CHEBI:24410 [Term] id: CHEBI:63419 name: acyl-GPI def: "A glycosylphosphatidylinositol that can be attached to the C-terminal amino acid of a mature protein during posttranslational modification. The phosphatidylinositol group is linked through a carbohydrate-containing linker (glucosamine and mannose glycosidically bound to the inositol residue) and via an ethanolamine phosphate bridge to the C-terminal amino acid, while the two fatty acids within the hydrophobic phosphatidylinositol group anchor the protein to the cell membrane." [] synonym: "acylated glycosylphosphatidylinositol anchor" RELATED [ChEBI:] xref: Wikipedia:Glycophosphatidylinositol "Wikipedia" is_a: CHEBI:24410 [Term] id: CHEBI:28564 name: 1,2-didecanoyl-sn-phosphatidylinositol alt_id: CHEBI:498 alt_id: CHEBI:18883 is_a: CHEBI:28874 [Term] id: CHEBI:45120 name: 1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol def: "A phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively." [] synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl heptadecanoate" RELATED [ChEBI:] synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol" RELATED [ChEBI:] synonym: "C42H81O13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVAGJHIIXLLVCI-KSGPIMHQSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1GZQ "PDB" is_a: CHEBI:28874 relationship: has_role CHEBI:53000 [Term] id: CHEBI:18179 name: phosphoinositide alt_id: CHEBI:14806 alt_id: CHEBI:8132 alt_id: CHEBI:60751 def: "Any phosphatidylinositol that is phosphorylated at one or more of the hydroxy groups of inositol." [] xref: CiteXplore:15269334 "PubMed citation" xref: CiteXplore:17035995 "PubMed citation" xref: CiteXplore:19154715 "PubMed citation" xref: CiteXplore:10782093 "PubMed citation" is_a: CHEBI:28874 [Term] id: CHEBI:28765 name: phosphatidylinositol phosphate alt_id: CHEBI:26038 alt_id: CHEBI:26037 alt_id: CHEBI:8135 def: "Any member of the phosphoinositide family of compounds, of which seven occur naturally." [] synonym: "phosphatidylinositol phosphates" RELATED [ChEBI:] xref: CiteXplore:2538726 "PubMed citation" is_a: CHEBI:18179 [Term] id: CHEBI:37328 name: phosphatidylinositol bisphosphate synonym: "phosphatidylinositol bisphosphates" RELATED [ChEBI:] is_a: CHEBI:28765 [Term] id: CHEBI:18348 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate alt_id: CHEBI:11282 alt_id: CHEBI:28910 alt_id: CHEBI:19087 alt_id: CHEBI:678 alt_id: CHEBI:26028 alt_id: CHEBI:8127 alt_id: CHEBI:14796 alt_id: CHEBI:11288 def: "A phosphatidylinositol bisphosphate in which the two phosphate groups are at C-4 and C-5 of the inositol moiety which has the 1D-myo configuration." [] synonym: "PtsIns(4,5)P2" RELATED [JCBN:] synonym: "PIPP" RELATED [ChEBI:] synonym: "PIP2" RELATED [ChEBI:] synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "PtsIns-4,5-P2" RELATED [JCBN:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C11H19O19P3R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" xref: CiteXplore:6095072 "PubMed citation" xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" is_a: CHEBI:37328 relationship: is_conjugate_acid_of CHEBI:58456 [Term] id: CHEBI:60169 name: phosphatidylinositol trisphosphate def: "A derivative of phosphatidylinositol in which the inositol ring is phosphorylated at three unspecified positions." [] synonym: "phosphatidylinositol trisphosphates" RELATED [ChEBI:] is_a: CHEBI:28765 [Term] id: CHEBI:26036 name: phosphatidylinositol monophosphate synonym: "phosphatidylinositol monophosphates" RELATED [ChEBI:] is_a: CHEBI:28765 [Term] id: CHEBI:26034 name: phosphatidylinositol 3-phosphate def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 3-position." [] synonym: "PtdIns3P" RELATED [ChEBI:] synonym: "phosphatidylinositol 3-phosphates" RELATED [ChEBI:] synonym: "PI(3)P" RELATED [ChEBI:] xref: CiteXplore:18927492 "PubMed citation" is_a: CHEBI:26036 [Term] id: CHEBI:37530 name: phosphatidylinositol 4-phosphate alt_id: CHEBI:26035 alt_id: CHEBI:8134 def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 4-position." [] synonym: "PI(4)P" RELATED [ChEBI:] synonym: "PtdIns4P" RELATED [ChEBI:] xref: CiteXplore:18785997 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:26036 [Term] id: CHEBI:37329 name: phosphatidylinositol 5-phosphate def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 5-position." [] synonym: "PI(5)P" RELATED [ChEBI:] synonym: "PtdIns5P" RELATED [ChEBI:] xref: CiteXplore:17469822 "PubMed citation" is_a: CHEBI:26036 [Term] id: CHEBI:59994 name: 6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol def: "A glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol." [] synonym: "lysophosphatidylmyoinositol" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl stearate" RELATED [ChEBI:] synonym: "6-O-(1-O-octadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H53O12P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23+,24+,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXAFDFDAIFZFET-JAKHPNLRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10681638 "PubMed citation" is_a: CHEBI:36315 relationship: has_role CHEBI:59132 is_a: CHEBI:28914 [Term] id: CHEBI:62749 name: 2-acylglycerophosphoinositol def: "A glycerophosphoinositol acylated at O(2) of the glycerol moiety." [] synonym: "2-acylglycerophosphoinositols" RELATED [ChEBI:] is_a: CHEBI:36315 [Term] id: CHEBI:62746 name: 2-acyl-sn-glycero-3-phospho-D-myo-inositol def: "A 2-acylglycerophosphoinositol in which sn-glycerol, acylated at O(2), is linked through a phospho group at O(3) to O(1) of D-myo-inositol." [] synonym: "1-{[{[(2R)-2-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acyl-sn-glycero-3-phosphoinositol" RELATED [ChEBI:] synonym: "C10H18O12PR" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:62749 relationship: is_conjugate_acid_of CHEBI:64872 [Term] id: CHEBI:45006 name: 1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate) def: "A glycerophosphoinositol having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate)." [] synonym: "L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+)SN1,2DI-O-OCTANOYLGLYCERYL" RELATED [PDBeChem:] synonym: "(2S)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H49O19P3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLNCEHRXXWQMPK-WTGOVRMQSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PIO "PDBeChem" is_a: CHEBI:36315 [Term] id: CHEBI:16617 name: 1-acylglycerophosphoinositol alt_id: CHEBI:592 alt_id: CHEBI:18997 alt_id: CHEBI:11231 def: "A glycerophosphoinositol acylated at O(1) of the glycerol moiety." [] synonym: "1-acylglycerophosphoinositols" RELATED [ChEBI:] synonym: "1-acylglycerophosphoinositol" EXACT [UniProt:] synonym: "C10H18O12PR" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:36315 [Term] id: CHEBI:28914 name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol alt_id: CHEBI:589 alt_id: CHEBI:18990 def: "A 1-acylglycerophosphoinositol in which sn-glycerol, acylated at O(1), is linked through a phospho group at O(3) to O(1) of D-myo-inositol." [] synonym: "1-{[{[(2R)-3-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Acyl-sn-glycero-3-phosphoinositol" RELATED [KEGG COMPOUND:] synonym: "C10H18O12PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03819 "KEGG COMPOUND" is_a: CHEBI:16617 relationship: is_conjugate_acid_of CHEBI:58598 [Term] id: CHEBI:64930 name: 1-acyl-sn-glycero-3-phospho-1D-myo-inositol def: "A 1-acylglycerophosphoinositol in which the inositol portion has 1D-myo-configuration" [] synonym: "O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16617 relationship: is_conjugate_acid_of CHEBI:64771 [Term] id: CHEBI:35771 name: glycerophosphoinositol phosphate is_a: CHEBI:36315 [Term] id: CHEBI:35766 name: glycerophosphoserine synonym: "glycerophosphoserines" RELATED [ChEBI:] is_a: CHEBI:37739 relationship: is_conjugate_acid_of CHEBI:61931 [Term] id: CHEBI:52565 name: acylglycerophosphoserine synonym: "acylglycerophosphoserines" RELATED [ChEBI:] is_a: CHEBI:35766 [Term] id: CHEBI:52603 name: 1-acyl-sn-glycero-3-phosphoserine alt_id: CHEBI:52566 alt_id: CHEBI:52559 def: "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position." [] synonym: "L-alpha-lysophosphatidylserine" RELATED [ChEBI:] synonym: "lysophosphatidylserine" RELATED [ChEBI:] synonym: "1-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:] synonym: "1-octadecanoyl-2-lyso-phosphatidylserine" RELATED [SUBMITTER:] synonym: "{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "LPS" RELATED [SUBMITTER:] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:16341241 "PubMed citation" xref: Beilstein:9241376 "Beilstein Registry Number" xref: LIPID MAPS:LMGP03050006 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:17754 relationship: is_conjugate_acid_of CHEBI:64379 is_a: CHEBI:52565 [Term] id: CHEBI:52649 name: 1-O-oleoyl-sn-glycero-3-phosphoserine def: "An sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position." [] synonym: "1-oleoyl-sn-glycero-3-phosphoserine" RELATED [ChEBI:] synonym: "O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H46NO9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWNYZVVZXZRRH-YFKVPUFHSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMGP03050001 "LIPID MAPS instance" xref: Beilstein:8177685 "Beilstein Registry Number" xref: ChEMBL:1221355 "ChEMBL COMPOUND" is_a: CHEBI:52603 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:37646 name: 2-acyl-sn-glycero-3-phosphoserine alt_id: CHEBI:19440 alt_id: CHEBI:986 synonym: "2-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:] synonym: "2-Acyl-sn-glycero-3-phosphoserine" EXACT [KEGG COMPOUND:] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@@H](CO)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05974 "KEGG COMPOUND" is_a: CHEBI:52565 [Term] id: CHEBI:18303 name: phosphatidyl-L-serine alt_id: CHEBI:26041 alt_id: CHEBI:14801 alt_id: CHEBI:8137 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of serine." [] synonym: "phosphatidyl-L-serines" RELATED [ChEBI:] synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OCC(COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10540156 "PubMed citation" xref: CiteXplore:3196084 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:58436 is_a: CHEBI:52565 [Term] id: CHEBI:11750 name: 3-sn-phosphatidyl-L-serine alt_id: CHEBI:64388 def: "A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." [] synonym: "3-sn-phosphatidyl-L-serines" RELATED [KEGG COMPOUND:] synonym: "3-O-sn-phosphatidyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "1-D-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "1,2-diacyl-sn-glycerol 3-phospho-L-serine" RELATED [LIPID MAPS:] synonym: "L-alpha-phosphatidylserine" RELATED [ChEBI:] synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGP03010000 "LIPID MAPS instance" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG COMPOUND:C02737 "KEGG COMPOUND" is_a: CHEBI:18303 relationship: has_functional_parent CHEBI:17754 relationship: is_conjugate_acid_of CHEBI:57262 [Term] id: CHEBI:34086 name: \{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}serine def: "A 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position." [] synonym: "1-Palmitoyl-2-oleoylphosphatidylserine" RELATED [ChemIDplus:] synonym: "1-Palmitoyl-2-oleoyl-glycero-3-phosphoserine" RELATED [ChemIDplus:] synonym: "O-(hydroxy{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl]oxy}phosphoryl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Palmitoyl-2-oleoylglycero-3-phosphoserine" RELATED [ChemIDplus:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine" RELATED [KEGG COMPOUND:] synonym: "C40H76NO10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWCYIUQAVBPGV-DAQGAKHBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13880 "KEGG COMPOUND" xref: LIPID MAPS:LMGP03010024 "LIPID MAPS instance" xref: ChemIDplus:40290-44-6 "CAS Registry Number" xref: Beilstein:6709144 "Beilstein Registry Number" is_a: CHEBI:11750 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:60568 name: 1,2-dioleoyl-sn-glycero-3-[phospho-L-serine] def: "A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "1,2-Dlps" RELATED [ChemIDplus:] synonym: "DOPSE" RELATED [ChemIDplus:] synonym: "1,2-Dioleoyl-sn-glycero-3-phosphoserine" RELATED [ChemIDplus:] synonym: "Dioleoyl phosphatidylserine" RELATED [ChemIDplus:] synonym: "PS(18:1(9Z)/18:1(9Z))" RELATED [LIPID MAPS:] synonym: "1,2-Dioleoylphosphatidylserine" RELATED [ChemIDplus:] synonym: "O-[({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "DOPS" RELATED [ChEBI:] synonym: "C42H78NO10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTBFLCSPLLEDEM-JIDRGYQWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70614-14-1 "CAS Registry Number" xref: Beilstein:8382796 "Beilstein Registry Number" xref: LIPID MAPS:LMGP03010030 "LIPID MAPS instance" xref: CiteXplore:10936025 "PubMed citation" is_a: CHEBI:11750 [Term] id: CHEBI:60264 name: 1-sn-phosphatidyl-L-serine def: "A class of glycerophospholipids in which a (2S)-2,3-diacylglycerol phosphate group is esterified by condensation with the alcoholic hydroxy group of L-serine." [] synonym: "D-3-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "L-1-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:19014349 "PubMed citation" xref: CiteXplore:10432300 "PubMed citation" is_a: CHEBI:18303 relationship: is_tautomer_of CHEBI:60265 [Term] id: CHEBI:62087 name: 1,2-dimyristoyl phosphatidyl-L-serine def: "A phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl." [] synonym: "dimyristoyl phosphatidylserine" RELATED [ChEBI:] synonym: "1,2-Dimyristoyl-sn-glycero-3-phosphorylserine" RELATED [ChemIDplus:] synonym: "O-[{[(2S)-2,3-bis(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H66NO10P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKJDWDLHIOUPPL-CONSDPRKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2190623 "PubMed citation" xref: ChemIDplus:64023-32-1 "CAS Registry Number" is_a: CHEBI:18303 [Term] id: CHEBI:35774 name: CDP-glycerols is_a: CHEBI:37739 [Term] id: CHEBI:16371 name: CDP-acylglycerol alt_id: CHEBI:3267 alt_id: CHEBI:13267 alt_id: CHEBI:20866 def: "A CDP-glycerol compound having an acyl substituent on its primary hydroxyl group." [] synonym: "5'-O-[{[{[(2R)-3-acyloxy-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDPacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C13H20N3O14P2R" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGP13050000 "LIPID MAPS instance" xref: KEGG COMPOUND:C02255 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57751 is_a: CHEBI:35774 [Term] id: CHEBI:17962 name: CDP-diacylglycerol alt_id: CHEBI:13269 alt_id: CHEBI:3269 alt_id: CHEBI:13256 alt_id: CHEBI:20868 def: "A CDP-glycerol having unspecified acyl groups (most commonly fatty acyl groups) at the 1- and 2-positions." [] synonym: "cytidine 5'-(3-{1-[(2S)-2,3-bis(acyloxy)propyl]} trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-DAG" RELATED [ChEBI:] synonym: "CDPdiacylglycerol" RELATED [KEGG COMPOUND:] synonym: "CDP-1,2-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "CDP-diacylglycerols" RELATED [ChEBI:] synonym: "C14H19N3O15P2R2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: CiteXplore:12950685 "PubMed citation" xref: LIPID MAPS:LMGP13010000 "LIPID MAPS instance" xref: KEGG COMPOUND:C00269 "KEGG COMPOUND" is_a: CHEBI:35774 relationship: is_conjugate_acid_of CHEBI:58332 [Term] id: CHEBI:34046 name: 1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 [Term] id: CHEBI:34077 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 [Term] id: CHEBI:16337 name: phosphatidic acid alt_id: CHEBI:14795 alt_id: CHEBI:26023 alt_id: CHEBI:8122 def: "A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids." [] synonym: "phosphatidic acids" RELATED [ChEBI:] synonym: "phosphatidic acid" EXACT [UniProt:] synonym: "3-sn-Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidic acid" EXACT [KEGG COMPOUND:] synonym: "C5H7O8PR2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00416 "KEGG COMPOUND" is_a: CHEBI:37739 relationship: is_conjugate_acid_of CHEBI:57739 [Term] id: CHEBI:26025 name: phosphatidyl group def: "An acyl group derived from a phosphatidic acid." [] synonym: "Ptd" RELATED [IUPAC:] synonym: "1,2-diacyl-sn-glycero(3)phospho" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphatidyl" RELATED [ChEBI:] synonym: "C5H6O7PR2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16337 is_a: CHEBI:24433 [Term] id: CHEBI:60427 name: dioleoyl phosphatidic acid def: "A phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl." [] synonym: "PA(18:1/18:1)[U]" RELATED [LIPID MAPS:] synonym: "DOPA" RELATED [ChEBI:] synonym: "PA(18:1(9Z)/18:1(9Z))[U]" RELATED [LIPID MAPS:] synonym: "1,2-Dioleoyl-sn-glycero-3-phosphate" RELATED [ChemIDplus:] synonym: "Dioleoylphosphatidic acid" RELATED [ChemIDplus:] synonym: "3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dioleoylglycerol-3-phosphate" RELATED [ChEBI:] synonym: "C39H73O8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=MHUWZNTUIIFHAS-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMGP10010031 "LIPID MAPS instance" xref: Beilstein:1917928 "Beilstein Registry Number" xref: ChemIDplus:14268-17-8 "CAS Registry Number" xref: CiteXplore:1602135 "PubMed citation" is_a: CHEBI:16337 [Term] id: CHEBI:62085 name: dimyristoyl phosphatidic acid def: "A phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl." [] synonym: "3-(phosphonooxy)propane-1,2-diyl ditetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimyristoylphosphatidic acid" RELATED [ChemIDplus:] synonym: "Tetradecanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "1-((Phosphonooxy)methyl)ethylene dimyristate" RELATED [ChemIDplus:] synonym: "C31H61O8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZSITQMWYBNPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30170-00-4 "CAS Registry Number" xref: Reaxys:1730426 "Reaxys Registry Number" is_a: CHEBI:16337 [Term] id: CHEBI:36571 name: prenylglycerol phosphate synonym: "prenylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:37739 [Term] id: CHEBI:64937 name: 3-heptaprenyl-sn-glycero-1-phosphate def: "A prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3." [] synonym: "heptaprenylglyceryl phosphate" RELATED [ChEBI:] synonym: "heptaprenylglycerophosphate" RELATED [ChEBI:] synonym: "(2S)-3-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H65O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVJYKALOCTYTRR-HNNRUBMXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36571 relationship: is_conjugate_acid_of CHEBI:64781 [Term] id: CHEBI:24397 name: glycophospholipid synonym: "glycophospholipids" RELATED [ChEBI:] is_a: CHEBI:16247 is_a: CHEBI:33563 [Term] id: CHEBI:28908 name: bambermycin alt_id: CHEBI:25360 alt_id: CHEBI:5075 def: "A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage." [] synonym: "Bambermycinum" RELATED INN [ChEBI:] synonym: "Moenomycin" RELATED [ChemIDplus:] synonym: "Bambermicina" RELATED INN [ChemIDplus:] synonym: "Bambermycins" RELATED [ChemIDplus:] synonym: "Bambermycins [USAN]" RELATED [ChemIDplus:] synonym: "(2S,3S,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4-(carbamoyloxy)-6-({[(2R)-2-carboxy-2-{[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraen-1-yl]oxy}ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-3-methyltetrahydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Moenomycin a" RELATED [ChemIDplus:] synonym: "Flavophospholipol" RELATED [ChemIDplus:] synonym: "Bambermycine" RELATED INN [ChemIDplus:] synonym: "Bambermycin" EXACT [KEGG COMPOUND:] synonym: "Moenomycin A" RELATED [KEGG COMPOUND:] synonym: "Flavomycin" RELATED [KEGG COMPOUND:] synonym: "C69H107N4O35P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\\C=C(/C)CC\\C=C\\C(C)(C)CCC(=C)C\\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PERZMHJGZKHNGU-JGYWJTCASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5237474 "Beilstein Registry Number" xref: ChemIDplus:11015-37-5 "CAS Registry Number" xref: Beilstein:3548899 "Beilstein Registry Number" xref: KEGG DRUG:D03050 "KEGG DRUG" xref: Patent:US3674866 "Patent" xref: KEGG COMPOUND:C06765 "KEGG COMPOUND" xref: KEGG COMPOUND:11015-37-5 "CAS Registry Number" is_a: CHEBI:24397 relationship: has_role CHEBI:22582 [Term] id: CHEBI:25051 name: lipid As is_a: CHEBI:35371 is_a: CHEBI:24397 [Term] id: CHEBI:18380 name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate alt_id: CHEBI:11414 alt_id: CHEBI:862 alt_id: CHEBI:11415 alt_id: CHEBI:19293 def: "A lipid As that has formula C68H129N2O20P." [] synonym: "lipid A-disaccharide-1-P" RELATED [LIPID MAPS:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid A-disaccharide-1-phosphate" RELATED [LIPID MAPS:] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid A disaccharide" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "C68H129N2O20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDJGHAAKRKPAV-QDORLFPLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4648351 "Beilstein Registry Number" xref: KEGG COMPOUND:C04932 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040002 "LIPID MAPS instance" relationship: is_conjugate_acid_of CHEBI:58466 is_a: CHEBI:25051 [Term] id: CHEBI:28022 name: 3-Deoxy-D-manno-octulosono-lipid(A) alt_id: CHEBI:1495 alt_id: CHEBI:20008 is_a: CHEBI:18380 [Term] id: CHEBI:29056 name: lipid IVA alt_id: CHEBI:863 alt_id: CHEBI:19292 alt_id: CHEBI:11407 alt_id: CHEBI:19294 def: "A tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway." [] synonym: "lipid IVa" EXACT [ChEBI:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid IVA" EXACT [LIPID MAPS:] synonym: "lipid IVa" EXACT [ChEBI:] synonym: "2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "Lipid A disaccharide bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C68H130N2O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJWZTLXIROHIL-QDORLFPLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4648798 "Beilstein Registry Number" xref: KEGG COMPOUND:C04919 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040001 "LIPID MAPS instance" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:58603 [Term] id: CHEBI:27439 name: (KDO)-lipid IVA alt_id: CHEBI:20009 alt_id: CHEBI:1496 def: "Lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "KDO-lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-octulosonyl-lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "C76H142N2O30P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPNCBCJEDRRCDW-ACUQGRCXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06024 "KEGG COMPOUND" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:60364 [Term] id: CHEBI:27963 name: Kdo2-lipid A alt_id: CHEBI:4476 alt_id: CHEBI:23656 def: "A lipid As that has formula C110H202N2O39P2." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid A" RELATED [KEGG COMPOUND:] synonym: "KDO2-lipid (A)" RELATED [KEGG COMPOUND:] synonym: "C110H202N2O39P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSL02000001 "LIPID MAPS instance" xref: KEGG COMPOUND:C06026 "KEGG COMPOUND" xref: Beilstein:8896076 "Beilstein Registry Number" is_a: CHEBI:25051 relationship: has_functional_parent CHEBI:47040 relationship: is_conjugate_acid_of CHEBI:58540 [Term] id: CHEBI:47762 name: phosphoethanolamine-Kdo2-lipid A def: "A derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues." [] synonym: "pEtN-Kdo2-lipid A" RELATED [ChEBI:] synonym: "7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C112H208N3O42P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSHAAWZSAOJXLM-RQBQWGHISA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:27963 is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:60085 [Term] id: CHEBI:28526 name: (KDO)2-lipid IVA alt_id: CHEBI:23657 alt_id: CHEBI:4477 def: "Lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "KDO2-lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "C84H154N2O37P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAOLJGCZESYRFT-VHSKNIDJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06025 "KEGG COMPOUND" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:60365 [Term] id: CHEBI:27422 name: (KDO)2-(lauroyl)-lipid IVA alt_id: CHEBI:25015 alt_id: CHEBI:6393 alt_id: CHEBI:61554 def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lauroyl-KDO2-lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "C96H176N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVUUYJGQIVCMIU-ZODGSCPMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMSL02000002 "LIPID MAPS instance" xref: KEGG COMPOUND:C06251 "KEGG COMPOUND" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61524 [Term] id: CHEBI:34723 name: diphospho heptaacyl lipid A is_a: CHEBI:25051 [Term] id: CHEBI:34724 name: diphospho hexaacyl lipid A is_a: CHEBI:25051 [Term] id: CHEBI:47040 name: lipid A def: "The glycolipid moiety of bacterial lipopolysaccharide." [] synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C94H178N2O25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZQKNULLWNGMCW-PWQABINMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4305149 "Beilstein Registry Number" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:58712 [Term] id: CHEBI:47763 name: beta-L-Ara4N-lipid A def: "A lipid As that has formula C99H187N3O28P2." [] synonym: "EV3" RELATED [ChEBI:] synonym: "4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C99H187N3O28P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMFWPVNDZMQXAY-ZHOUPIGSSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:47040 relationship: has_functional_parent CHEBI:46993 relationship: is_conjugate_acid_of CHEBI:58714 is_a: CHEBI:25051 [Term] id: CHEBI:60362 name: (KDO)3-lipid IVA def: "Lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "tri[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [ChEBI:] synonym: "C92H166N2O44P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTDOFKNPMAETP-SGONGESZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:60367 [Term] id: CHEBI:60363 name: (KDO)4-lipid IVA def: "Lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues." [] synonym: "tetra[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C100H178N2O51P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYLUQSNCPDWDDX-CHQVSXKGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:60368 [Term] id: CHEBI:61523 name: (heptosyl)2-(KDO)2-lipid A def: "A lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Hep)2-(KDO)2-lipid A" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:] synonym: "C124H226N2O51P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPCMWTVGVTYIC-CFEULOSXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61507 [Term] id: CHEBI:61528 name: heptosyl-(KDO)2-lipid A def: "A lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A." [] synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C117H214N2O45P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPDZKCJEWNZSML-YOZKHJKSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61502 [Term] id: CHEBI:61556 name: (KDO)2-(palmitoleoyl-myristoyl)-lipid A def: "A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C114H208N2O39P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMYMIWUIGJUAIZ-LSPGFKFTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61522 [Term] id: CHEBI:61558 name: (KDO)2-(palmitoleoyl)-lipid IVA def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C100H182N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUGOELZTMNFFOJ-MHGVWHNGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61520 [Term] id: CHEBI:61735 name: lipid IIA def: "A lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group." [] synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate" RELATED [IUPAC:] synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phospho-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C73H139N3O26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYGQMXOPLFWYPM-ISFHUDAKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61734 [Term] id: CHEBI:61755 name: beta-L-Ara4N-(KDO)2-lipid IVA def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-betaL-arabinopyranosyl esterifying group." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-4-O-[(4-amino-4-deoxy-beta-L-arabinopyranosyloxy)(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C89H163N3O40P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVGFRSPDCVBFZ-FMIAHSSQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61757 [Term] id: CHEBI:62016 name: glucosyl-(heptosyl)2-(KDO)2-lipid A def: "A lipid A derivative having a D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A." [] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C130H236N2O56P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMRPQNDYTAXFNB-AXIBLZMKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61997 [Term] id: CHEBI:62017 name: glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A def: "A lipid A derivative having a D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A" [] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C130H237N2O59P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBPUUSBSBGYHGL-DOCZPCJQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61998 [Term] id: CHEBI:62198 name: lipid A-core def: "A lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached." [] synonym: "C162H292N2O89P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEMLXOTXCUORFY-NZHZZWMVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:62004 [Term] id: CHEBI:62199 name: galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate def: "A lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-[D-glucopyranosyl-(1->2)-D-glucopyranosyl-(1->3)]-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C155H280N2O83P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNFPUONWCBGXPM-AZUGHDOASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:62003 [Term] id: CHEBI:62200 name: galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate def: "A lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-[D-glucopyranosyl-(1->3)]-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C149H270N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140?,141?,142?,143?,144-,145-,148-,149-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCHCLYNSYWDAGC-PZKDYKGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:62002 [Term] id: CHEBI:62201 name: galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A def: "A lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C143H260N2O73P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138-,139-,142-,143-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANYWVBWOMFKRSV-ZYKHTJCRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:62001 [Term] id: CHEBI:62202 name: glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A def: "A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C137H250N2O68P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGWHDOSYAOIVFB-QZGPPVOJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:62000 [Term] id: CHEBI:62203 name: glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A def: "A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C137H249N2O65P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKUHEQURQLSFA-FIFRMGKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 relationship: is_conjugate_acid_of CHEBI:61999 [Term] id: CHEBI:62996 name: alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A def: "A lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "M. catarrhalis serotype A lipoligosaccharide" RELATED [ChEBI:] synonym: "alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glcp-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "C160H285N3O79P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C160H285N3O79P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(182)218-92(67-61-55-49-43-36-30-24-18-12-5)73-112(184)230-143-115(163-108(180)72-91(66-60-54-48-42-35-29-23-17-11-4)217-109(181)68-62-56-50-44-37-31-25-19-13-6)147(214-85-104-122(191)142(229-111(183)71-90(175)65-59-53-47-41-34-28-22-16-10-3)114(149(226-104)242-244(211,212)213)162-107(179)70-89(174)64-58-52-46-40-33-27-21-15-9-2)227-106(141(143)241-243(208,209)210)87-216-159(157(204)205)75-96(238-160(158(206)207)74-93(176)116(185)135(239-160)94(177)76-164)139(136(240-159)95(178)77-165)233-154-134(203)144(235-151-131(200)125(194)119(188)99(80-168)221-151)140(234-156-146(127(196)121(190)101(82-170)223-156)236-148-113(161-88(7)173)123(192)117(186)97(78-166)219-148)105(228-154)86-215-155-145(126(195)120(189)100(81-169)222-155)237-153-133(202)129(198)138(103(84-172)225-153)232-152-132(201)128(197)137(102(83-171)224-152)231-150-130(199)124(193)118(187)98(79-167)220-150/h89-106,113-156,164-172,174-178,185-203H,8-87H2,1-7H3,(H,161,173)(H,162,179)(H,163,180)(H,204,205)(H,206,207)(H2,208,209,210)(H2,211,212,213)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151+,152+,153-,154-,155-,156+,159-,160-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZLUQSPMZUOHBY-PIPKEZGASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21590368 "PubMed citation" is_a: CHEBI:25051 [Term] id: CHEBI:62997 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A def: "A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." [] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "M. catarrhalis serotype B lipoligosaccharide" RELATED [ChEBI:] synonym: "C170H302N2O89P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C170H302N2O89P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-112(192)233-92(66-60-54-48-42-35-29-23-17-11-5)72-114(194)247-151-116(172-110(190)71-91(65-59-53-47-41-34-28-22-16-10-4)232-111(191)67-61-55-49-43-36-30-24-18-12-6)155(229-86-106-123(201)150(246-113(193)70-90(185)64-58-52-46-40-33-27-21-15-9-3)115(156(243-106)261-263(226,227)228)171-109(189)69-89(184)63-57-51-45-39-32-26-20-14-8-2)244-108(149(151)260-262(223,224)225)88-231-169(167(219)220)74-96(257-170(168(221)222)73-93(186)117(195)141(258-170)94(187)75-173)147(142(259-169)95(188)76-174)252-164-140(218)152(254-159-135(213)126(204)120(198)99(79-177)236-159)148(253-166-154(128(206)122(200)101(81-179)238-166)256-163-139(217)132(210)146(105(85-183)242-163)251-161-137(215)130(208)144(103(83-181)240-161)249-158-134(212)125(203)119(197)98(78-176)235-158)107(245-164)87-230-165-153(127(205)121(199)100(80-178)237-165)255-162-138(216)131(209)145(104(84-182)241-162)250-160-136(214)129(207)143(102(82-180)239-160)248-157-133(211)124(202)118(196)97(77-175)234-157/h89-108,115-166,173-188,195-218H,7-88H2,1-6H3,(H,171,189)(H,172,190)(H,219,220)(H,221,222)(H2,223,224,225)(H2,226,227,228)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118+,119+,120-,121-,122-,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160+,161+,162-,163-,164-,165-,166+,169-,170-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBECSDVVRPXSMA-KLQZVZAXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21590368 "PubMed citation" is_a: CHEBI:25051 [Term] id: CHEBI:62998 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A def: "A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." [] synonym: "M. catarrhalis serotype C lipoligosaccharide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C172H305N3O89P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C172H305N3O89P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(196)236-94(67-61-55-49-43-36-30-24-18-12-5)73-116(198)250-153-119(175-112(194)72-93(66-60-54-48-42-35-29-23-17-11-4)235-113(195)68-62-56-50-44-37-31-25-19-13-6)157(232-87-108-126(205)152(249-115(197)71-92(189)65-59-53-47-41-34-28-22-16-10-3)118(159(246-108)264-266(229,230)231)174-111(193)70-91(188)64-58-52-46-40-33-27-21-15-9-2)247-110(151(153)263-265(226,227)228)89-234-171(169(222)223)75-98(260-172(170(224)225)74-95(190)120(199)143(261-172)96(191)76-176)149(144(262-171)97(192)77-177)255-166-142(221)154(257-162-138(217)130(209)123(202)101(80-180)239-162)150(256-168-156(132(211)125(204)103(82-182)241-168)258-158-117(173-90(7)187)127(206)145(104(83-183)242-158)251-163-139(218)133(212)146(105(84-184)243-163)252-160-136(215)128(207)121(200)99(78-178)237-160)109(248-166)88-233-167-155(131(210)124(203)102(81-181)240-167)259-165-141(220)135(214)148(107(86-186)245-165)254-164-140(219)134(213)147(106(85-185)244-164)253-161-137(216)129(208)122(201)100(79-179)238-161/h91-110,117-168,176-186,188-192,199-221H,8-89H2,1-7H3,(H,173,187)(H,174,193)(H,175,194)(H,222,223)(H,224,225)(H2,226,227,228)(H2,229,230,231)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165-,166-,167-,168+,171-,172-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFSUSKWONXXZCR-XRKOTAGQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21590368 "PubMed citation" is_a: CHEBI:25051 [Term] id: CHEBI:37711 name: phosphatidyl oligosaccharide synonym: "phosphatidyl oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:24397 is_a: CHEBI:24385 [Term] id: CHEBI:16640 name: D-abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid alt_id: CHEBI:22142 alt_id: CHEBI:4085 alt_id: CHEBI:12898 is_a: CHEBI:37711 [Term] id: CHEBI:16868 name: D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose alt_id: CHEBI:21062 alt_id: CHEBI:13002 alt_id: CHEBI:4212 is_a: CHEBI:37711 [Term] id: CHEBI:51020 name: neoglycophospholipid synonym: "neoglycophospholipids" RELATED [ChEBI:] is_a: CHEBI:51019 is_a: CHEBI:24397 [Term] id: CHEBI:36942 name: pterin phosphate synonym: "pterin phosphates" RELATED [ChEBI:] is_a: CHEBI:26375 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:28210 name: 2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate alt_id: CHEBI:19461 alt_id: CHEBI:1007 is_a: CHEBI:36942 is_a: CHEBI:20772 is_a: CHEBI:25500 is_a: CHEBI:38797 [Term] id: CHEBI:15998 name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate alt_id: CHEBI:1011 alt_id: CHEBI:11517 alt_id: CHEBI:11512 alt_id: CHEBI:19465 def: "A 7,8-dihydropterin having a triphosphomethyl substituent at the 6-position." [] synonym: "2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine" RELATED [ChemIDplus:] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydropterin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C7H11N5O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FCQGJGLSOWZZON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8397629 "Beilstein Registry Number" xref: KEGG COMPOUND:C04807 "KEGG COMPOUND" xref: ChemIDplus:3545-84-4 "CAS Registry Number" is_a: CHEBI:36942 is_a: CHEBI:38797 relationship: is_conjugate_acid_of CHEBI:57602 [Term] id: CHEBI:18372 name: 7,8-dihydroneopterin 3'-triphosphate alt_id: CHEBI:12201 alt_id: CHEBI:11509 alt_id: CHEBI:28069 alt_id: CHEBI:1002 alt_id: CHEBI:19455 alt_id: CHEBI:20684 def: "A pterin phosphate that has formula C9H16N5O13P3." [] synonym: "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin" RELATED [ChEBI:] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroneopterin 3'-triphosphate" EXACT [IUBMB:] synonym: "6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "C9H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04895 "KEGG COMPOUND" is_a: CHEBI:36942 is_a: CHEBI:25500 is_a: CHEBI:38797 relationship: is_conjugate_acid_of CHEBI:58462 [Term] id: CHEBI:37669 name: methanopterins xref: MetaCyc:Methanopterines-and-derivatives "MetaCyc" is_a: CHEBI:26375 is_a: CHEBI:36942 [Term] id: CHEBI:37660 name: methanopterin def: "A methanopterin obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins" [] synonym: "1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H41N6O16P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHAHWVAVMXKKOA-NKRFXTRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79484-89-2 "CAS Registry Number" xref: CiteXplore:6698019 "PubMed citation" is_a: CHEBI:37669 [Term] id: CHEBI:26914 name: tetrahydromethanopterin is_a: CHEBI:37669 [Term] id: CHEBI:17975 name: 5,10-(methanylylidene)tetrahydromethanopterin alt_id: CHEBI:12070 alt_id: CHEBI:20501 alt_id: CHEBI:12067 alt_id: CHEBI:12647 alt_id: CHEBI:1988 def: "A tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions." [] synonym: "5,10-(methanylylidene)tetrahydromethanopterin" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "5,10-Methenyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5,10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "N5,N10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "C31H44N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RANKJVUGLXUXOL-CAFBYHECSA-O" RELATED InChIKey [ChEBI:] xref: ChEBI:c0349 "UM-BBD compID" xref: KEGG COMPOUND:C04330 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58337 is_a: CHEBI:26914 [Term] id: CHEBI:16568 name: 5,10-methylenetetrahydromethanopterin alt_id: CHEBI:20504 alt_id: CHEBI:1990 alt_id: CHEBI:12648 alt_id: CHEBI:12072 def: "A tetrahydromethanopterin that has formula C31H45N6O16P." [] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "N5,N10-Methylenetetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylenetetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "C31H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMIGEWJAPFSQI-CAFBYHECSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0350 "UM-BBD compID" xref: KEGG COMPOUND:C04377 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57818 is_a: CHEBI:26914 [Term] id: CHEBI:17349 name: 5-methyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:2092 alt_id: CHEBI:20603 alt_id: CHEBI:12143 def: "A tetrahydromethanopterin that has formula C31H47N6O16P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-5,6,7,8-tetrahydro-methanopterin" RELATED [ChemIDplus:] synonym: "CH3-H4MPT" RELATED [ChemIDplus:] synonym: "N(5)-Methyltetrahydromethanopterin" RELATED [ChemIDplus:] synonym: "C31H47N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWBKYDXMQNCIAW-ZQPYBXQSSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:58116 is_a: CHEBI:26914 [Term] id: CHEBI:17114 name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:21846 alt_id: CHEBI:43134 alt_id: CHEBI:12652 alt_id: CHEBI:7398 def: "A tetrahydromethanopterin that has formula C31H45N6O17P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-Formyltetrahydromethanopterin" RELATED [ChemIDplus:] synonym: "5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] synonym: "N5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] synonym: "5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL" RELATED [PDBeChem:] synonym: "5-Formyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5-Formyl-H4MPT" RELATED [KEGG COMPOUND:] synonym: "C31H45N6O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMPHWTMYCVTPKB-QZQIFXBMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99451-79-3 "CAS Registry Number" xref: PDBeChem:H4Z "PDBeChem" xref: KEGG COMPOUND:C01274 "KEGG COMPOUND" xref: KEGG COMPOUND:99451-79-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58018 is_a: CHEBI:26914 [Term] id: CHEBI:17321 name: 5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:12076 alt_id: CHEBI:1992 def: "A tetrahydromethanopterin that has formula C30H45N6O16P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol" RELATED [IUBMB:] synonym: "tetrahydromethanopterin" RELATED [IUBMB:] synonym: "Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-" RELATED [ChemIDplus:] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "H4MPT" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "C30H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCBIBGUJSMHIAI-LHIIQLEZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01217 "KEGG COMPOUND" is_a: CHEBI:26914 relationship: is_conjugate_acid_of CHEBI:58103 [Term] id: CHEBI:59345 name: 5,6,7,8-tetrahydrosarcinapterin def: "The L-glutamide of 5,6,7,8-tetrahydromethanopterin." [] synonym: "Tetrahydrosarcinapterin" RELATED [ChemIDplus:] synonym: "C35H52N7O19P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMRFGVDYQUXCH-HXBMNFMZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:137360-17-9 "CAS Registry Number" is_a: CHEBI:26914 relationship: is_conjugate_acid_of CHEBI:59924 [Term] id: CHEBI:64289 name: 5-methyltetrahydrosarcinapterin def: "A tetrahydromethanopterin that is the 5-methyl derivative of 5,6,7,8-tetrahydrosarcinapterin." [] synonym: "5-Methyl-tetrahydrosarcinapterin" RELATED [KEGG COMPOUND:] synonym: "5-methyl-5,6,7,8-tetrahydrosarcinapterin" RELATED [ChEBI:] synonym: "5-Methyl-H4SPT" RELATED [KEGG COMPOUND:] synonym: "C36H54N7O19P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVZXLRSUEMKBID-XVKAKHOPSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9 "MetaCyc" xref: CiteXplore:8555232 "PubMed citation" xref: KEGG COMPOUND:C18799 "KEGG COMPOUND" is_a: CHEBI:26914 relationship: is_conjugate_acid_of CHEBI:64267 [Term] id: CHEBI:64493 name: sarcinapterin def: "A methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid." [] synonym: "(2S)-2-{[(2S)-2-{[{[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-4-carboxybutanoyl]amino}pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H48N7O19P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZXRXDSTUEPEK-VBKPQRTLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89157-12-0 "CAS Registry Number" xref: CiteXplore:6698019 "PubMed citation" is_a: CHEBI:37669 relationship: is_conjugate_acid_of CHEBI:64514 [Term] id: CHEBI:64494 name: tatiopterin def: "A pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety." [] synonym: "(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carboxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3l5-phosphanonan-9-yl]amino}succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H51N8O22P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUKXTYVYRNLDR-VVSJFISNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910453 "PubMed citation" xref: CiteXplore:2624671 "PubMed citation" is_a: CHEBI:26375 relationship: has_functional_parent CHEBI:64493 relationship: is_conjugate_acid_of CHEBI:64553 [Term] id: CHEBI:28244 name: 6-(1,2-dihydroxy-1-methyl-3-triphosphooxypropyl)-7-methyl-7,8-dihydropterin alt_id: CHEBI:2159 alt_id: CHEBI:20683 is_a: CHEBI:36942 is_a: CHEBI:38797 is_a: CHEBI:28670 [Term] id: CHEBI:48954 name: 7,8-dihydroneopterin 3'-phosphate alt_id: CHEBI:4577 alt_id: CHEBI:23756 def: "A neopterin that has formula C9H14N5O7P." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroneopterin phosphate" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate" RELATED [ChEBI:] synonym: "C9H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05925 "KEGG COMPOUND" xref: Beilstein:2313670 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17001 relationship: is_conjugate_acid_of CHEBI:58762 is_a: CHEBI:38797 is_a: CHEBI:25500 is_a: CHEBI:36942 [Term] id: CHEBI:50972 name: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate def: "The 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin." [] synonym: "2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7,8-dihydro-D-neopterin 2',3'-phosphate" RELATED [ChEBI:] synonym: "7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate)" RELATED [ChEBI:] synonym: "C9H12N5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDMVWOCXHMTPE-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36942 is_a: CHEBI:25500 is_a: CHEBI:38797 relationship: has_functional_parent CHEBI:17001 relationship: is_conjugate_acid_of CHEBI:58854 [Term] id: CHEBI:60211 name: compound Z def: "A pterin phosphate that is an oxidation product of cPMP." [] synonym: "2-amino-6-{[(4S,5R)-2,5-dihydroxy-2-oxido-1,3,2-dioxaphosphinan-4-yl]carbonyl}pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4,7,16H,2H2,(H,19,20)(H3,11,12,14,15,18)/t4-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONCCWDRMOZMNSM-FBCQKBJTSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:14761975 "PubMed citation" is_a: CHEBI:36942 relationship: has_functional_parent CHEBI:28670 [Term] id: CHEBI:61191 name: 7,8-dihydromonapterin 3-triphosphate def: "A pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin." [] synonym: "(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9006053 "PubMed citation" is_a: CHEBI:38797 is_a: CHEBI:36942 is_a: CHEBI:25500 relationship: has_functional_parent CHEBI:49751 relationship: is_conjugate_acid_of CHEBI:61186 [Term] id: CHEBI:36943 name: aryl phosphate synonym: "aryl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:17440 name: 4-nitrophenyl phosphate alt_id: CHEBI:12035 alt_id: CHEBI:40049 alt_id: CHEBI:20458 alt_id: CHEBI:1915 def: "An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol." [] synonym: "nitrophenylphosphate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(p-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "p-nitrophenyl phosphate" RELATED [ChEBI:] synonym: "4-nitrophenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-NITROPHENYL PHOSPHATE" EXACT [PDBeChem:] synonym: "4-nitrophenyl dihydrogen phosphate" RELATED [PDBeChem:] synonym: "4-Nitrophenyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H6NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:131554 "ChEMBL COMPOUND" xref: PDBeChem:4NP "PDBeChem" xref: ChemIDplus:330-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C03360 "KEGG COMPOUND" xref: KEGG COMPOUND:330-13-2 "CAS Registry Number" is_a: CHEBI:36943 relationship: is_conjugate_acid_of CHEBI:61146 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:37548 name: phenyl phosphate alt_id: CHEBI:8073 alt_id: CHEBI:26001 def: "An aryl phosphate that has formula C6H7O4P." [] synonym: "phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid, monophenyl ester" RELATED [UM-BBD:] synonym: "monophenylphosphate" RELATED [UM-BBD:] synonym: "Phenylphosphoric Acid" RELATED [UM-BBD:] synonym: "Phenylphosphate" RELATED [KEGG COMPOUND:] synonym: "Phenolic phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H7O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CMPQUABWPXYYSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185188 "Gmelin Registry Number" xref: ChemIDplus:701-64-4 "CAS Registry Number" xref: Beilstein:1910238 "Beilstein Registry Number" xref: ChEMBL:131958 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02734 "KEGG COMPOUND" xref: KEGG COMPOUND:701-64-4 "CAS Registry Number" xref: ChEBI:c0130 "UM-BBD compID" is_a: CHEBI:36943 [Term] id: CHEBI:3122 name: bis-4-nitrophenyl phosphate is_a: CHEBI:36943 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:4532 name: diethylstilbestrol diphosphate relationship: has_functional_parent CHEBI:41922 is_a: CHEBI:36943 [Term] id: CHEBI:31855 name: miproxifene phosphate is_a: CHEBI:36943 [Term] id: CHEBI:35033 name: triphenyl phosphate def: "An aryl phosphate that has formula C18H15O4P." [] synonym: "Triphenyl phosphate" EXACT [KEGG COMPOUND:] synonym: "triphenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TPP" RELATED [ChemIDplus:] synonym: "Phosphoric acid, triphenyl ester" RELATED [ChEBI:] synonym: "Triphenoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "Triphenylphosphate" RELATED [ChemIDplus:] synonym: "C18H15O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZZNDPSIHUTMOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-86-6 "CAS Registry Number" xref: ChEMBL:615780 "ChEMBL COMPOUND" xref: Beilstein:1888236 "Beilstein Registry Number" xref: KEGG COMPOUND:C14235 "KEGG COMPOUND" xref: KEGG COMPOUND:115-86-6 "CAS Registry Number" xref: NIST Chemistry WebBook:115-86-6 "CAS Registry Number" is_a: CHEBI:36943 [Term] id: CHEBI:7683 name: O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate is_a: CHEBI:37512 is_a: CHEBI:36943 is_a: CHEBI:27577 is_a: CHEBI:37773 [Term] id: CHEBI:37917 name: 3-O-methylfluorescein 6-phosphate def: "An aryl phosphate that has formula C21H15O8P." [] synonym: "3-O-methylfluorescein phosphate" RELATED [ChEBI:] synonym: "6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "OMFP" RELATED [ChEBI:] synonym: "3-OMFP" RELATED [ChEBI:] synonym: "mFP" RELATED [ChEBI:] synonym: "C21H15O8P" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBZNOKUBXSLRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:36943 [Term] id: CHEBI:52042 name: 2-(5'-Chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone def: "An aryl phosphate that has formula C14H9Cl2N2O5P." [] synonym: "4-chloro-2-(6-chloro-4-oxo-1,4-dihydroquinazolin-2-yl)phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Elf-97" RELATED [ChEBI:] synonym: "C14H9Cl2N2O5P" RELATED FORMULA [ChemIDplus:] synonym: "OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZONVAEGFOVSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:147394-94-3 "CAS Registry Number" is_a: CHEBI:36943 relationship: has_role CHEBI:51217 is_a: CHEBI:36588 is_a: CHEBI:38530 [Term] id: CHEBI:36944 name: steroid phosphate synonym: "steroid phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:23893 name: ecdysone phosphate synonym: "ecdysone phosphates" RELATED [ChEBI:] is_a: CHEBI:23895 is_a: CHEBI:36944 [Term] id: CHEBI:19549 name: 2-deoxy-20-hydroxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O9P." [] synonym: "(22R)-3beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dhe-22-P" RELATED [ChemIDplus:] synonym: "2-Deoxy-20-hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "C27H45O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZFVYSIMDVDSAY-GLPVALQZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23893 [Term] id: CHEBI:19567 name: 2-deoxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O8P." [] synonym: "2-Deoxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "(22R)-3beta,14,25-trihydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O8P" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKIBCRWTSJHIE-XNSSJAPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82183-63-9 "CAS Registry Number" is_a: CHEBI:23893 [Term] id: CHEBI:19799 name: 20-hydroxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O10P." [] synonym: "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "C27H45O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMWDPXOYFYYKP-YPVLXUMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86577-97-1 "CAS Registry Number" is_a: CHEBI:23893 [Term] id: CHEBI:19954 name: 3-O-acetylecdysone 2-phosphate def: "An ecdysone phosphate that has formula C29H47O10P." [] synonym: "ecdysone 2-phosphate 3-acetate" RELATED [ChEBI:] synonym: "3-acetylecdysone 2-phosphate" RELATED [ChEBI:] synonym: "(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H47O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYOZIWALDKJCBG-KXCOSXAXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23893 [Term] id: CHEBI:23894 name: ecdysone 22-phosphate is_a: CHEBI:23893 [Term] id: CHEBI:4462 name: dexamethasone sodium phosphate def: "A steroid phosphate that has formula C22H28FNa2O8P." [] synonym: "Dexamethasone 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "Dalalone" RELATED [KEGG DRUG:] synonym: "Dexamethasone sodium phosphate" EXACT [KEGG DRUG:] synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium dexamethasone phosphate" RELATED [ChemIDplus:] synonym: "C22H28FNa2O8P" RELATED FORMULA [ChEBI:] synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLCQGRYPOISRTQ-FCJDYXGNSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00975 "KEGG DRUG" xref: KEGG DRUG:2392-39-4 "CAS Registry Number" xref: ChemIDplus:2392-39-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:41879 is_a: CHEBI:36944 [Term] id: CHEBI:5781 name: cortisol sodium phosphate def: "A cortisol ester that has formula C21H29O8P.2Na." [] synonym: "Hydrocortisone Sodium Phosphate" RELATED [KEGG DRUG:] synonym: "Hydrocortisone disodium phosphate" RELATED [ChemIDplus:] synonym: "Sodium hydrocortisone 21-phosphate" RELATED [ChemIDplus:] synonym: "disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cortisol 21-phosphate" RELATED [ChemIDplus:] synonym: "Hydrocortisone 21-sodium phosphate" RELATED [ChemIDplus:] synonym: "Cortisol 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "Hydrocortone Phosphate" RELATED [ChemIDplus:] synonym: "C21H29O8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYJIRNNXCHOUTQ-OJJGEMKLSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00741 "DrugBank" xref: KEGG DRUG:D00977 "KEGG DRUG" xref: ChEMBL:774919 "ChEMBL COMPOUND" xref: KEGG DRUG:6000-74-4 "CAS Registry Number" is_a: CHEBI:23396 is_a: CHEBI:36944 [Term] id: CHEBI:8379 name: prednisolone sodium phosphate relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:36944 [Term] id: CHEBI:36948 name: oxoalkyl phosphate synonym: "oxoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:15362 name: hydroxyacetone phosphate alt_id: CHEBI:5797 alt_id: CHEBI:24667 alt_id: CHEBI:14418 def: "An oxoalkyl phosphate that has formula C3H7O5P." [] synonym: "2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyacetone phosphate" EXACT [KEGG COMPOUND:] synonym: "Acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUDNQQJOVFPCTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03505 "KEGG COMPOUND" is_a: CHEBI:36948 relationship: is_conjugate_acid_of CHEBI:57290 relationship: has_functional_parent CHEBI:27957 [Term] id: CHEBI:16426 name: 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate alt_id: CHEBI:19941 alt_id: CHEBI:1437 alt_id: CHEBI:11736 def: "An oxoalkyl phosphate that has formula C6H9N2O5P." [] synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Imidazol-4-yl)-2-oxopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Imidazole-acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H9N2O5P" RELATED FORMULA [ChEBI:] synonym: "C6H9N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01267 "KEGG COMPOUND" is_a: CHEBI:36948 relationship: is_conjugate_acid_of CHEBI:57766 is_a: CHEBI:24780 [Term] id: CHEBI:1449 name: 3-amino-2-oxopropyl phosphate def: "A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group." [] synonym: "1-Amino-3-(phosphohydroxy)propan-2-one" RELATED [KEGG COMPOUND:] synonym: "3-Amino-2-oxopropyl phosphate" EXACT [KEGG COMPOUND:] synonym: "3-amino-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQNVODXENYOFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11638 "KEGG COMPOUND" is_a: CHEBI:36948 relationship: is_conjugate_acid_of CHEBI:57279 [Term] id: CHEBI:27951 name: (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid alt_id: CHEBI:1240 alt_id: CHEBI:19731 def: "A hydroxyalkyl phosphate that has formula C4H7O8P." [] synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-3-hydroxy-4-phosphobutyrate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-3-hydroxy-4-phosphobutanoate" RELATED [KEGG COMPOUND:] synonym: "C4H7O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06054 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35910 is_a: CHEBI:35969 is_a: CHEBI:36952 is_a: CHEBI:36948 is_a: CHEBI:36949 relationship: is_conjugate_acid_of CHEBI:58538 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:50604 name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate def: "An oxoalkyl phosphate that has formula C6H11O6PS." [] synonym: "1-Phospho-2,3-diketo-5-S-methylthiopentane" RELATED [ChemIDplus:] synonym: "5-methylthio-1-(phosphonooxy)pentane-2,3-dione" RELATED [ChEBI:] synonym: "2,3-Diketo-5-methylthiopentyl-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-(Methylthio)-2,3-dioxopentyl phosphate" RELATED [KEGG COMPOUND:] synonym: "5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-5-methylthio-1-phosphopentane" RELATED [ChEBI:] synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115974-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C15650 "KEGG COMPOUND" is_a: CHEBI:36948 is_a: CHEBI:22327 relationship: is_tautomer_of CHEBI:50605 is_a: CHEBI:51869 relationship: is_conjugate_acid_of CHEBI:58828 [Term] id: CHEBI:50605 name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate def: "A hydroxyalkyl phosphate that has formula C6H11O6PS." [] synonym: "2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIEMFVNCENFBSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15651 "KEGG COMPOUND" is_a: CHEBI:36949 is_a: CHEBI:36948 is_a: CHEBI:22327 relationship: is_tautomer_of CHEBI:50604 relationship: is_conjugate_acid_of CHEBI:59505 [Term] id: CHEBI:50606 name: 2-hydroxy-3-oxobutyl phosphate def: "A hydroxyalkyl phosphate that has formula C4H9O6P." [] synonym: "3,4-Dihydroxy-2-butanone 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15556 "KEGG COMPOUND" xref: Beilstein:5929311 "Beilstein Registry Number" is_a: CHEBI:36948 is_a: CHEBI:36949 [Term] id: CHEBI:50608 name: (2S)-2-hydroxy-3-oxobutyl phosphate def: "A 2-hydroxy-3-oxobutyl phosphate that has formula C4H9O6P." [] synonym: "3,4-Dhbp" RELATED [ChemIDplus:] synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-4-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:] synonym: "(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one" RELATED [IUPAC:] synonym: "(2S)-2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-2-butanone-4-phosphate" RELATED [ChemIDplus:] synonym: "L-3,4-dihydroxybutan-2-one 4-phosphate" RELATED [IUBMB:] synonym: "C4H9O6P" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8764138 "Beilstein Registry Number" xref: ChemIDplus:130971-02-7 "CAS Registry Number" is_a: CHEBI:50606 relationship: is_conjugate_acid_of CHEBI:58830 [Term] id: CHEBI:36949 name: hydroxyalkyl phosphate synonym: "hydroxyalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:18025 name: 2-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:8470 alt_id: CHEBI:14900 alt_id: CHEBI:26283 def: "A hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position." [] synonym: "1,2-propanediol, 1-phosphate" RELATED [ChemIDplus:] synonym: "2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propane-1,2-diol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDLYHHQBVFJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10602-14-9 "CAS Registry Number" xref: Beilstein:1705123 "Beilstein Registry Number" xref: KEGG COMPOUND:C03894 "KEGG COMPOUND" is_a: CHEBI:36949 relationship: has_functional_parent CHEBI:16997 relationship: is_conjugate_acid_of CHEBI:58352 [Term] id: CHEBI:44981 name: 3-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:44979 alt_id: CHEBI:32974 def: "A hydroxyalkyl phosphate that has formula C3H9O5P." [] synonym: "PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER" RELATED [PDBeChem:] synonym: "3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypropane-1-phosphate" RELATED [ChemIDplus:] synonym: "1,3-propanediol, mono(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C3H9O5P" RELATED FORMULA [ChEBI:] synonym: "OCCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYCSHFLKPSMPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PDI "PDBeChem" xref: ChemIDplus:13507-42-1 "CAS Registry Number" xref: Beilstein:1705126 "Beilstein Registry Number" is_a: CHEBI:36949 [Term] id: CHEBI:49253 name: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid def: "An optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration." [] synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid" RELATED [ChEBI:] synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:36952 is_a: CHEBI:36949 relationship: is_conjugate_acid_of CHEBI:58796 [Term] id: CHEBI:36952 name: carboxyalkyl phosphate synonym: "carboxyalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:44897 name: phosphoenolpyruvic acid alt_id: CHEBI:26055 alt_id: CHEBI:44894 def: "A carboxyalkyl phosphate that has formula C3H5O6P." [] synonym: "Phosphoenolpyruvic acid" EXACT [KEGG COMPOUND:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "2-PHOSPHOENOLPYRUVIC ACID" RELATED [PDBeChem:] synonym: "2-(phosphonooxy)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "2-(phosphonooxy)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHOENOLPYRUVATE" RELATED [PDBeChem:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=C)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797578 "ChEMBL COMPOUND" xref: KEGG COMPOUND:138-08-9 "CAS Registry Number" xref: ChemIDplus:138-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" xref: PDBeChem:PEP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58702 relationship: is_conjugate_acid_of CHEBI:18021 relationship: has_functional_parent CHEBI:18308 is_a: CHEBI:36952 [Term] id: CHEBI:17436 name: (R)-5-phosphomevalonic acid alt_id: CHEBI:18675 alt_id: CHEBI:10991 alt_id: CHEBI:10990 alt_id: CHEBI:333 def: "A carboxyalkyl phosphate that has formula C6H13O7P." [] synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-phosphomevalonate" RELATED [ChEBI:] synonym: "(R)-5-Phosphomevaloonic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-5-Phosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-Mevalonic acid 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01107 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25351 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:58146 [Term] id: CHEBI:6651 name: malathion def: "A carboxyalkyl phosphate that has formula C10H19O6PS2." [] synonym: "Maldison" RELATED [NIST Chemistry WebBook:] synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" RELATED [ChemIDplus:] synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" RELATED [ChemIDplus:] synonym: "Malathion" EXACT [KEGG COMPOUND:] synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" RELATED [ChemIDplus:] synonym: "mercaptothion" RELATED [NIST Chemistry WebBook:] synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Karbofos" RELATED [ChemIDplus:] synonym: "carbophos" RELATED [NIST Chemistry WebBook:] synonym: "C10H19O6PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:121-75-5 "CAS Registry Number" xref: ChemIDplus:121-75-5 "CAS Registry Number" xref: Wikipedia:Malathion "Wikipedia" xref: KEGG COMPOUND:C07497 "KEGG COMPOUND" xref: ChemIDplus:1804525 "Beilstein Registry Number" xref: NIST Chemistry WebBook:121-75-5 "CAS Registry Number" xref: ChEMBL:774419 "ChEMBL COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:36952 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:38706 [Term] id: CHEBI:15899 name: (R)-5-diphosphomevalonic acid alt_id: CHEBI:332 alt_id: CHEBI:10989 alt_id: CHEBI:18674 def: "The 5-diphospho derivative of (R)-mevalonic acid." [] synonym: "(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-Diphosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-5-diphosphomevalonic acid" EXACT [UniProt:] synonym: "(R)-5-diphosphomevalonate" RELATED [ChEBI:] synonym: "C6H14O10P2" RELATED FORMULA [ChEBI:] synonym: "C6H14O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:499294 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01143 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25351 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:57557 [Term] id: CHEBI:17150 name: 2-phosphoglycolic acid alt_id: CHEBI:44849 alt_id: CHEBI:11652 alt_id: CHEBI:19764 alt_id: CHEBI:1268 def: "The O-phospho derivative of glycolic acid." [] synonym: "(phosphonooxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphoglycolic acid" EXACT [UniProt:] synonym: "2-phosphoglycolic acid" EXACT [ChEBI:] synonym: "2-Phosphoglycolate" RELATED [KEGG COMPOUND:] synonym: "Phosphoglycolic acid" RELATED [KEGG COMPOUND:] synonym: "C2H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:165883 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17497 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:58033 relationship: is_conjugate_acid_of CHEBI:19763 [Term] id: CHEBI:30933 name: 3-phosphonooxypyruvic acid alt_id: CHEBI:20192 alt_id: CHEBI:1661 def: "A carboxyalkyl phosphate that has formula C3H5O7P." [] synonym: "phosphohydroxypyruvic acid" RELATED [ChemIDplus:] synonym: "2-oxo-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phosphohydroxypyruvic acid" RELATED [KEGG COMPOUND:] synonym: "3-Phosphonooxypyruvic acid" EXACT [KEGG COMPOUND:] synonym: "C3H5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3913-50-6 "CAS Registry Number" xref: Beilstein:4246841 "Beilstein Registry Number" xref: KEGG COMPOUND:C03232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:36952 [Term] id: CHEBI:8146 name: 2-hydroxy-3-phosphonooxybut-3-enoic acid is_a: CHEBI:36952 [Term] id: CHEBI:45013 name: 2-phospho-L-lactic acid def: "The (S)-enantiomer of 2-phospholactic acid." [] synonym: "(2S)-2-(phosphonooxy)propanoic acid" RELATED [PDBeChem:] synonym: "L-phospholactic acid" RELATED [ChEBI:] synonym: "(2S)-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-PHOSPHOLACTATE" RELATED [PDBeChem:] synonym: "(2S)-2-phospholactic acid" RELATED [ChEBI:] synonym: "phospho-L-lactic acid" RELATED [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEQ "PDBeChem" xref: Beilstein:1725493 "Beilstein Registry Number" xref: CiteXplore:19236052 "PubMed citation" is_a: CHEBI:36952 is_a: CHEBI:340863 relationship: is_conjugate_acid_of CHEBI:59433 relationship: is_conjugate_acid_of CHEBI:59906 [Term] id: CHEBI:340863 name: 2-phospholactic acid def: "The phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid." [] synonym: "phospholactic acid" RELATED [ChEBI:] synonym: "2-phospho-DL-lactic acid" RELATED [ChEBI:] synonym: "2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "CC(OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:12383012 "PubMed citation" xref: Beilstein:1725492 "Beilstein Registry Number" is_a: CHEBI:36952 [Term] id: CHEBI:59436 name: L-lactyl-2-diphospho-5'-guanosine def: "The product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate." [] synonym: "5'-O-[({[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:] synonym: "C13H19N5O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAIRGSHHKMPRGE-LJRSMJOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:59435 is_a: CHEBI:24458 [Term] id: CHEBI:61291 name: (R)-4-phosphopantoic acid def: "A carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid." [] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZWVVFMSSSVKX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19666462 "PubMed citation" is_a: CHEBI:36952 relationship: has_functional_parent CHEBI:18697 relationship: is_conjugate_acid_of CHEBI:61294 [Term] id: CHEBI:62601 name: 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid def: "A carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position" [] synonym: "2-(alpha-D-glucosyl)-3-phospho-D-glyceric acid" RELATED [ChEBI:] synonym: "2-(alpha-D-glucopyranosyl)-3-phospho-D-glyceric acid" RELATED [ChEBI:] synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(alpha-D-glucosyl)-3-O-phospho-D-glyceric acid" RELATED [ChEBI:] synonym: "C9H17O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](COP(O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-CECBSOHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16428406 "PubMed citation" xref: CiteXplore:18221489 "PubMed citation" is_a: CHEBI:22390 relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:62600 [Term] id: CHEBI:62603 name: 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid def: "A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position" [] synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phospho-D-glyceric acid" RELATED [ChEBI:] synonym: "(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H27O17P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGKAZLJSKYSZED-MQZSKFSESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20061481 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:62602 [Term] id: CHEBI:25608 name: nucleoside phosphate synonym: "nucleoside phosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:33838 is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:61120 [Term] id: CHEBI:17188 name: nucleoside monophosphate alt_id: CHEBI:7439 alt_id: CHEBI:7653 alt_id: CHEBI:7654 alt_id: CHEBI:14676 alt_id: CHEBI:25607 synonym: "nucleoside monophosphate" EXACT [ChEBI:] synonym: "NMP" RELATED [KEGG COMPOUND:] synonym: "Nucleoside monophosphate" EXACT [KEGG COMPOUND:] synonym: "Nucleoside phosphate" RELATED [KEGG COMPOUND:] synonym: "nucleoside monophosphates" RELATED [ChEBI:] synonym: "C5H10O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01329 "KEGG COMPOUND" xref: KEGG COMPOUND:C05029 "KEGG COMPOUND" xref: KEGG COMPOUND:C03013 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58043 is_a: CHEBI:25608 [Term] id: CHEBI:19257 name: 2'-deoxyribonucleoside monophosphate synonym: "2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 [Term] id: CHEBI:26388 name: purine 2'-deoxyribonucleoside monophosphate synonym: "purine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 is_a: CHEBI:19257 [Term] id: CHEBI:26434 name: pyrimidine 2'-deoxyribonucleoside monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 is_a: CHEBI:19257 [Term] id: CHEBI:26392 name: purine nucleoside monophosphate synonym: "purine nucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 [Term] id: CHEBI:26397 name: purine ribonucleoside monophosphate synonym: "purine ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 is_a: CHEBI:26558 [Term] id: CHEBI:37649 name: purine ribonucleoside 2'-monophosphate synonym: "purine ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 is_a: CHEBI:26558 is_a: CHEBI:37650 [Term] id: CHEBI:28223 name: adenosine 2'-phosphate alt_id: CHEBI:22239 alt_id: CHEBI:2474 alt_id: CHEBI:39714 def: "A purine ribonucleoside 2'-monophosphate that has formula C10H14N5O7P." [] synonym: "adenosine 2'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Adenosine-2'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE-2'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDFHPFSBQFLLSW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:58366 "Beilstein Registry Number" xref: Gmelin:1056056 "Gmelin Registry Number" xref: ChEMBL:189225 "ChEMBL COMPOUND" xref: ChemIDplus:130-49-4 "CAS Registry Number" xref: KEGG COMPOUND:130-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C00946 "KEGG COMPOUND" xref: PDBeChem:2AM "PDBeChem" is_a: CHEBI:37649 [Term] id: CHEBI:37514 name: purine arabinonucleoside monophosphate def: "A purine nucleoside monophosphate in which the sugar component is specified as arabinosyl." [] synonym: "purine arabinonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 [Term] id: CHEBI:63599 name: fludarabine phosphate alt_id: CHEBI:31616 def: "A purine arabinonucleoside monophosphate having 2-fluoroadenine as the nucleobase. Antiviral agent; once incorporated into DNA, 2F-ara-ATP (its metabolite) functions as a DNA chain terminator" [] synonym: "FAMP" RELATED [DrugBank:] synonym: "9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2F-ara-AMP" RELATED [ChEBI:] synonym: "2-fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Fluoro-ARA AMP" RELATED [ChemIDplus:] synonym: "2-Fluoroadenine arabinoside 5'-monophosphate" RELATED [ChemIDplus:] synonym: "9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate" RELATED [ChemIDplus:] synonym: "9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Fludarabine monophosphate" RELATED [DrugBank:] synonym: "Fludarabine 5'-monophosphate" RELATED [DrugBank:] synonym: "C10H13FN5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GIUYCYHIANZCFB-FJFJXFQQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:724161 "ChEMBL COMPOUND" xref: CiteXplore:21725721 "PubMed citation" xref: CiteXplore:20467451 "PubMed citation" xref: Wikipedia:Fludarabine "Wikipedia" xref: CiteXplore:19567212 "PubMed citation" xref: Patent:WO2010133629 "Patent" xref: DrugBank:DB01073 "DrugBank" xref: CiteXplore:21909959 "PubMed citation" xref: KEGG DRUG:D01907 "KEGG DRUG" xref: KEGG DRUG:75607-67-9 "CAS Registry Number" xref: CiteXplore:21736869 "PubMed citation" xref: Patent:WO2010046917 "Patent" xref: ChemIDplus:75607-67-9 "CAS Registry Number" xref: CiteXplore:20514405 "PubMed citation" xref: CiteXplore:20215092 "PubMed citation" xref: Reaxys:8167686 "Reaxys Registry Number" xref: CiteXplore:21296675 "PubMed citation" xref: CiteXplore:19862681 "PubMed citation" xref: CiteXplore:20686506 "PubMed citation" xref: CiteXplore:19915381 "PubMed citation" xref: CiteXplore:19283354 "PubMed citation" is_a: CHEBI:37143 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:50266 is_a: CHEBI:37514 [Term] id: CHEBI:47974 name: purine 3'-deoxyribonucleoside monophosphate synonym: "purine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 [Term] id: CHEBI:26438 name: pyrimidine nucleoside monophosphate synonym: "pyrimidine nucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 [Term] id: CHEBI:26443 name: pyrimidine ribonucleoside monophosphate synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 is_a: CHEBI:26558 [Term] id: CHEBI:37651 name: pyrimidine ribonucleoside 2'-monophosphate synonym: "pyrimidine ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:37650 is_a: CHEBI:26443 [Term] id: CHEBI:28507 name: cytidine 2'-phosphate alt_id: CHEBI:4054 alt_id: CHEBI:23516 def: "A cytidine phosphate compound having the phosphate group at the 2'-position." [] synonym: "2'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "2'-Cytidylic acid" RELATED [KEGG COMPOUND:] synonym: "Cytidine 2'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUAKORMLHPSLZ-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:669240 "ChEMBL COMPOUND" xref: Beilstein:50828 "Beilstein Registry Number" xref: ChemIDplus:85-94-9 "CAS Registry Number" xref: KEGG COMPOUND:C03104 "KEGG COMPOUND" xref: KEGG COMPOUND:85-94-9 "CAS Registry Number" is_a: CHEBI:37651 is_a: CHEBI:23523 [Term] id: CHEBI:28070 name: uridine 2'-phosphate alt_id: CHEBI:27228 alt_id: CHEBI:9894 alt_id: CHEBI:46247 def: "A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase" [] synonym: "2'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 2'-monophosphate" RELATED [ChemIDplus:] synonym: "Uridine 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQIDPEYTETUCNF-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:556512 "ChEMBL COMPOUND" xref: Beilstein:50670 "Beilstein Registry Number" xref: ChemIDplus:131-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C03031 "KEGG COMPOUND" xref: PDBeChem:U2P "PDBeChem" is_a: CHEBI:37651 is_a: CHEBI:27237 [Term] id: CHEBI:47930 name: pyrimidine 3'-deoxyribonucleoside monophosphate synonym: "pyrimidine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 [Term] id: CHEBI:47973 name: pyrimidine 2',3'-dideoxyribonucleoside monophosphate synonym: "pyrimidine 2',3'-dideoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 [Term] id: CHEBI:39789 name: 3'-deoxythymidine 5'-monophosphate is_a: CHEBI:27001 is_a: CHEBI:47973 [Term] id: CHEBI:26558 name: ribonucleoside monophosphate synonym: "ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 [Term] id: CHEBI:37650 name: ribonucleoside 2'-monophosphate synonym: "ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26558 is_a: CHEBI:53010 [Term] id: CHEBI:16862 name: nucleoside diphosphate alt_id: CHEBI:7652 alt_id: CHEBI:13662 alt_id: CHEBI:14675 alt_id: CHEBI:13401 alt_id: CHEBI:7428 alt_id: CHEBI:25606 synonym: "Nucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "NDP" RELATED [KEGG COMPOUND:] synonym: "nucleoside diphosphates" RELATED [ChEBI:] synonym: "C5H11O10P2R" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00454 "KEGG COMPOUND" is_a: CHEBI:25608 relationship: is_conjugate_acid_of CHEBI:57930 [Term] id: CHEBI:17955 name: 2'-deoxyribonucleoside diphosphate alt_id: CHEBI:11396 alt_id: CHEBI:19256 alt_id: CHEBI:838 synonym: "2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] synonym: "2'-deoxyribonucleoside diphosphate" EXACT [UniProt:] synonym: "2'-Deoxyribonucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O9P2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04232 "KEGG COMPOUND" is_a: CHEBI:16862 [Term] id: CHEBI:26387 name: purine 2'-deoxyribonucleoside diphosphate synonym: "purine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:26391 is_a: CHEBI:17955 [Term] id: CHEBI:26433 name: pyrimidine 2'-deoxyribonucleoside diphosphate synonym: "pyrimidine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:26437 is_a: CHEBI:17955 [Term] id: CHEBI:26391 name: purine nucleoside diphosphate synonym: "purine nucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:16862 [Term] id: CHEBI:26396 name: purine ribonucleoside diphosphate synonym: "purine ribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:26391 is_a: CHEBI:17668 [Term] id: CHEBI:26437 name: pyrimidine nucleoside diphosphate synonym: "pyrimidine nucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:16862 [Term] id: CHEBI:26442 name: pyrimidine ribonucleoside diphosphate synonym: "pyrimidine ribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:26437 is_a: CHEBI:17668 [Term] id: CHEBI:17668 name: ribonucleoside diphosphate alt_id: CHEBI:15046 alt_id: CHEBI:8845 alt_id: CHEBI:26557 synonym: "ribonucleoside diphosphates" RELATED [ChEBI:] synonym: "ribonucleoside diphosphate" EXACT [UniProt:] synonym: "Ribonucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03723 "KEGG COMPOUND" is_a: CHEBI:16862 [Term] id: CHEBI:17326 name: nucleoside triphosphate alt_id: CHEBI:7442 alt_id: CHEBI:14677 alt_id: CHEBI:25610 alt_id: CHEBI:13411 alt_id: CHEBI:7655 synonym: "NTP" RELATED [KEGG COMPOUND:] synonym: "nucleoside triphosphates" RELATED [ChEBI:] synonym: "Nucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O13P3R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00201 "KEGG COMPOUND" is_a: CHEBI:25608 relationship: is_conjugate_acid_of CHEBI:58104 [Term] id: CHEBI:16516 name: 2'-deoxyribonucleoside triphosphate alt_id: CHEBI:839 alt_id: CHEBI:11397 alt_id: CHEBI:19258 synonym: "2'-deoxyribonucleoside triphosphates" RELATED [ChEBI:] synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyribonucleoside triphosphate" EXACT [UniProt:] synonym: "C5H12O12P3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04283 "KEGG COMPOUND" is_a: CHEBI:17326 [Term] id: CHEBI:26435 name: pyrimidine deoxyribonucleoside triphosphate synonym: "pyrimidine deoxyribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:26439 is_a: CHEBI:16516 [Term] id: CHEBI:62901 name: pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate is_a: CHEBI:26435 [Term] id: CHEBI:41846 name: ddTTP alt_id: CHEBI:39736 alt_id: CHEBI:41842 def: "A pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase." [] synonym: "3'-deoxythymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3'-Dideoxythymidine triphosphate" RELATED [ChemIDplus:] synonym: "Dideoxy-ttp" RELATED [ChemIDplus:] synonym: "2',3'-Dideoxythymidine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H17N2O13P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URGJWIFLBWJRMF-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:611-60-9 "CAS Registry Number" xref: CiteXplore:7642550 "PubMed citation" xref: Reaxys:634486 "Reaxys Registry Number" xref: CiteXplore:20227504 "PubMed citation" xref: ChEMBL:680594 "ChEMBL COMPOUND" xref: PDBeChem:23T "PDBeChem" xref: PDBeChem:D3T "PDBeChem" is_a: CHEBI:27001 is_a: CHEBI:62901 [Term] id: CHEBI:62902 name: ethyl-ddTTP def: "An organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol." [] synonym: "3'-deoxythymidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-ethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:] synonym: "ethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-ethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:] synonym: "gamma-monoethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "ethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:] synonym: "C12H21N2O13P3" RELATED FORMULA [ChEBI:] synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N2O13P3/c1-3-23-28(17,18)26-30(21,22)27-29(19,20)24-7-9-4-5-10(25-9)14-6-8(2)11(15)13-12(14)16/h6,9-10H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,13,15,16)/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEOBXRPVITRHD-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:41846 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:26389 name: purine deoxyribonucleoside triphosphate synonym: "purine deoxyribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:26393 is_a: CHEBI:16516 [Term] id: CHEBI:17972 name: ribonucleoside triphosphate alt_id: CHEBI:15047 alt_id: CHEBI:26559 alt_id: CHEBI:8846 synonym: "ribonucleoside triphosphates" RELATED [ChEBI:] synonym: "ribonucleoside triphosphate" EXACT [UniProt:] synonym: "Ribonucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03802 "KEGG COMPOUND" is_a: CHEBI:17326 [Term] id: CHEBI:26398 name: purine ribonucleoside triphosphate synonym: "purine ribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:26393 is_a: CHEBI:17972 [Term] id: CHEBI:26444 name: pyrimidine ribonucleoside triphosphate synonym: "pyrimidine ribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:26439 is_a: CHEBI:17972 [Term] id: CHEBI:26393 name: purine nucleoside triphosphate synonym: "purine nucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17326 [Term] id: CHEBI:26439 name: pyrimidine nucleoside triphosphate synonym: "pyrimidine nucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17326 [Term] id: CHEBI:36976 name: nucleotide alt_id: CHEBI:7656 alt_id: CHEBI:13663 alt_id: CHEBI:13215 def: "A nucleotide is a nucleoside phosphate. It is composed of a nucleobase, a sugar moiety and one to three phosphate groups." [] synonym: "nucleotides" RELATED [ChEBI:] synonym: "Nucleotide" EXACT [KEGG COMPOUND:] synonym: "a nucleotide" RELATED [UniProt:] xref: KEGG COMPOUND:C00215 "KEGG COMPOUND" is_a: CHEBI:25608 [Term] id: CHEBI:26971 name: thionucleotide synonym: "thionucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:26395 name: purine nucleotide synonym: "purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:26401 [Term] id: CHEBI:36982 name: cyclic purine nucleotide synonym: "cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:26395 is_a: CHEBI:23447 [Term] id: CHEBI:19217 name: 2',3'-cyclic purine nucleotide synonym: "2',3'-cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36982 is_a: CHEBI:18271 [Term] id: CHEBI:27844 name: 2',3'-cyclic AMP alt_id: CHEBI:19212 alt_id: CHEBI:823 alt_id: CHEBI:40469 def: "A 2',3'-cyclic purine nucleotide that has formula C10H12N5O6P." [] synonym: "adenosine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "adenosine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3'-Cyclic AMP" EXACT [KEGG COMPOUND:] synonym: "(3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:] synonym: "(2R,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMYWVDDIPVNLME-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:55095 "Beilstein Registry Number" xref: ChemIDplus:634-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C02353 "KEGG COMPOUND" xref: PDBeChem:ACK "PDBeChem" is_a: CHEBI:19217 relationship: is_conjugate_acid_of CHEBI:60879 [Term] id: CHEBI:28181 name: 2',3'-cyclic GMP alt_id: CHEBI:825 alt_id: CHEBI:19214 def: "A 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside." [] synonym: "2-amino-9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "guanosine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "guanosine 2',3'-cyclic phosphate" RELATED [ChEBI:] synonym: "cyclic guanosine 2',3'-monophosphate" RELATED [ChEBI:] synonym: "guanosine cyclic-2',3'-monophosphate" RELATED [ChEBI:] synonym: "O(2'),O(3')-hydroxyphosphoryl-guanosine" RELATED [ChEBI:] synonym: "guanosine 2',3'-cyclic monophosphate" RELATED [ChEBI:] synonym: "2',3'-Cyclic GMP" EXACT [KEGG COMPOUND:] synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UASRYODFRYWBRC-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:59789 "Reaxys Registry Number" xref: ChemIDplus:634-02-6 "CAS Registry Number" xref: KEGG COMPOUND:C06194 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60837 is_a: CHEBI:19217 [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotide synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18375 is_a: CHEBI:36982 [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP alt_id: CHEBI:19827 alt_id: CHEBI:1325 alt_id: CHEBI:41588 alt_id: CHEBI:11673 def: "3',5'-cyclic purine nucleotide having having adenine as the nucleobase." [] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST Chemistry WebBook:] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5'-Cyclic AMP" EXACT [KEGG COMPOUND:] synonym: "Cyclic adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Cyclic AMP" RELATED [KEGG COMPOUND:] synonym: "cAMP" RELATED [KEGG COMPOUND:] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" RELATED [PDBeChem:] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:52645 "Beilstein Registry Number" xref: ChemIDplus:60-92-4 "CAS Registry Number" xref: CiteXplore:16295522 "PubMed citation" xref: DrugBank:DB02527 "DrugBank" xref: ChEMBL:264739 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:60-92-4 "CAS Registry Number" xref: KEGG COMPOUND:60-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C00575 "KEGG COMPOUND" xref: PDBeChem:CMP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58165 is_a: CHEBI:19834 [Term] id: CHEBI:64211 name: 8-bromo-3',5'-cyclic AMP def: "A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase." [] synonym: "8-Bromoadenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "8-Bromoadenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "8-bromo-cyclic AMP" RELATED [ChEBI:] synonym: "BCAMP" RELATED [ChemIDplus:] synonym: "8-Bromo-cyclic 3',5'-AMP" RELATED [ChemIDplus:] synonym: "8-Br-cAMP" RELATED [ChEBI:] synonym: "8-Bromoadenosine cyclic 3',5'-phosphate" RELATED [ChemIDplus:] synonym: "8-Bromo cyclic adenosine monophosphate" RELATED [ChemIDplus:] synonym: "Cyclic 8-bromoadenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "8-Bromo-cyclic AMP" RELATED [ChemIDplus:] synonym: "8-bromoadenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11BrN5O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVKQVRZMKBDMDH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23583-48-4 "CAS Registry Number" xref: CiteXplore:2560108 "PubMed citation" xref: Wikipedia:8-Bromoadenosine_3'\,5'-cyclic_monophosphate "Wikipedia" xref: CiteXplore:8394699 "PubMed citation" xref: CiteXplore:2581952 "PubMed citation" xref: CiteXplore:9042334 "PubMed citation" xref: CiteXplore:8841091 "PubMed citation" xref: CiteXplore:6196214 "PubMed citation" xref: ChEMBL:1149128 "ChEMBL COMPOUND" xref: CiteXplore:6327153 "PubMed citation" xref: CiteXplore:6128338 "PubMed citation" xref: CiteXplore:1982459 "PubMed citation" xref: CiteXplore:3094467 "PubMed citation" xref: CiteXplore:15121638 "PubMed citation" xref: CiteXplore:6367831 "PubMed citation" xref: CiteXplore:8730238 "PubMed citation" xref: CiteXplore:17140607 "PubMed citation" xref: CiteXplore:2478258 "PubMed citation" xref: CiteXplore:1367038 "PubMed citation" xref: CiteXplore:8699249 "PubMed citation" xref: CiteXplore:2744214 "PubMed citation" xref: CiteXplore:16134057 "PubMed citation" xref: Reaxys:591930 "Reaxys Registry Number" xref: CiteXplore:1849229 "PubMed citation" xref: CiteXplore:8107042 "PubMed citation" xref: CiteXplore:10708595 "PubMed citation" xref: CiteXplore:3032362 "PubMed citation" xref: CiteXplore:8095554 "PubMed citation" xref: CiteXplore:2413029 "PubMed citation" xref: CiteXplore:1320750 "PubMed citation" is_a: CHEBI:19834 is_a: CHEBI:37141 relationship: has_functional_parent CHEBI:17489 relationship: has_role CHEBI:64106 [Term] id: CHEBI:64394 name: 2-(6-aminohexylamino) 3',5'-cyclic AMP def: "The 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-2 by a 6-aminohexylamino group." [] synonym: "2-(6-aminohexylamino)adenosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "2-(6-aminohexylamino)adenosine 3',5'-(cyclic)phosphate" RELATED [JCBN:] synonym: "2-(6-aminohexylamino)adenosine-3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "2-(6-aminohexylamino)adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AHA-cAMP" RELATED [ChEBI:] synonym: "C16H26N7O6P" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-21-13(18)10-14(22-16)23(8-20-10)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,25,26)(H3,18,19,21,22)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGMLRJHDNMCVGX-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19119138 "PubMed citation" is_a: CHEBI:19834 relationship: has_functional_parent CHEBI:17489 [Term] id: CHEBI:64403 name: 8-(6-aminohexylamino) 3',5'-cyclic AMP def: "The 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group." [] synonym: "8-(6-aminohexylamino)adenosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-AHA-cAMP" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)adenosine 3',5'-(cyclic)phosphate" RELATED [JCBN:] synonym: "8-(6-aminohexylamino)adenosine-3,5-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)adenosine-3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N7O6P" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCWLOZYNRVLFOG-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19119138 "PubMed citation" xref: ChEMBL:884383 "ChEMBL COMPOUND" is_a: CHEBI:19834 relationship: has_functional_parent CHEBI:17489 [Term] id: CHEBI:28074 name: 3',5'-cyclic dAMP alt_id: CHEBI:1329 alt_id: CHEBI:19831 def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O5P." [] synonym: "3',5'-cyclic deoxyadenylic acid" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3',5'-cyclic-2'-dAMP" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy cyclic AMP" RELATED [ChemIDplus:] synonym: "3',5'-Cyclic dAMP" EXACT [KEGG COMPOUND:] synonym: "C10H12N5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKMZAENVDZADSW-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:627988 "Beilstein Registry Number" xref: KEGG COMPOUND:C00968 "KEGG COMPOUND" xref: ChemIDplus:1157-33-1 "CAS Registry Number" is_a: CHEBI:19834 [Term] id: CHEBI:27682 name: 3',5'-cyclic dGMP alt_id: CHEBI:1330 alt_id: CHEBI:19832 is_a: CHEBI:19834 [Term] id: CHEBI:16356 name: 3',5'-cyclic GMP alt_id: CHEBI:19829 alt_id: CHEBI:1327 alt_id: CHEBI:11675 alt_id: CHEBI:14377 def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O7P." [] synonym: "guanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "3',5'-Cyclic GMP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3',5'-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "Cyclic GMP" RELATED [KEGG COMPOUND:] synonym: "cGMP" RELATED [KEGG COMPOUND:] synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7665-99-8 "CAS Registry Number" xref: ChEMBL:488479 "ChEMBL COMPOUND" xref: KEGG COMPOUND:7665-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C00942 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57746 is_a: CHEBI:19834 [Term] id: CHEBI:64108 name: 8-bromo-3',5'-cyclic GMP def: "A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro." [] synonym: "8-Br-Cyclic GMP" RELATED [ChemIDplus:] synonym: "8-bromoguanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Bromoguanosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "8-Br-cGMP" RELATED [KEGG COMPOUND:] synonym: "8-Bromo-cgmp" RELATED [ChemIDplus:] synonym: "8-Bromocyclic GMP" RELATED [KEGG COMPOUND:] synonym: "8-Bromoguanosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "8-Bromocyclic guanosine monophosphate" RELATED [ChemIDplus:] synonym: "C10H11BrN5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFCOOWNNHGGOD-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13817 "KEGG COMPOUND" xref: CiteXplore:21918260 "PubMed citation" xref: ChEMBL:1220192 "ChEMBL COMPOUND" xref: Reaxys:1233440 "Reaxys Registry Number" xref: ChemIDplus:31356-94-2 "CAS Registry Number" xref: Wikipedia:8-Bromoguanosine_3'\,5'-cyclic_monophosphate "Wikipedia" xref: CiteXplore:18841072 "PubMed citation" is_a: CHEBI:19834 relationship: has_functional_parent CHEBI:16356 is_a: CHEBI:37141 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:64105 [Term] id: CHEBI:27541 name: 3',5'-cyclic IMP alt_id: CHEBI:19830 alt_id: CHEBI:1328 def: "A 3',5'-cyclic purine nucleotide that has formula C10H11N4O7P." [] synonym: "inosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "cyclic IMP" RELATED [ChemIDplus:] synonym: "inosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5'-Cyclic IMP" EXACT [KEGG COMPOUND:] synonym: "Inosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H11N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMJWGQPYNRPLGA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:629329 "Beilstein Registry Number" xref: ChemIDplus:3545-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C00943 "KEGG COMPOUND" is_a: CHEBI:19834 [Term] id: CHEBI:47037 name: cyclic purine dinucleotide synonym: "cyclic purine dinucleotides" RELATED [ChEBI:] synonym: "cyclic purine dinucleotide" EXACT [ChEBI:] is_a: CHEBI:36982 [Term] id: CHEBI:42701 name: 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine is_a: CHEBI:26395 relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:37143 is_a: CHEBI:38315 [Term] id: CHEBI:61292 name: guanyl nucleotide def: "A nucleotide having guanine as the base." [] synonym: "guanine nucleotide" RELATED [SUBMITTER:] is_a: CHEBI:26395 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:61293 name: adenyl nucleotide def: "A nucleotide having adenine as the base." [] synonym: "adenine nucleotide" RELATED [SUBMITTER:] is_a: CHEBI:26395 [Term] id: CHEBI:26441 name: pyrimidine nucleotide synonym: "pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:39447 [Term] id: CHEBI:36983 name: cyclic pyrimidine nucleotide synonym: "cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:23447 is_a: CHEBI:26441 [Term] id: CHEBI:19218 name: 2',3'-cyclic pyrimidine nucleotide synonym: "2',3'-cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36983 is_a: CHEBI:18271 [Term] id: CHEBI:27652 name: 2',3'-cyclic CMP alt_id: CHEBI:824 alt_id: CHEBI:19213 def: "A 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside." [] synonym: "Citidine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "cifostodina" RELATED INN [ChemIDplus:] synonym: "cifostodine" RELATED INN [ChemIDplus:] synonym: "cytidine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cifostodine" RELATED [ChemIDplus:] synonym: "cifostodinum" RELATED INN [ChemIDplus:] synonym: "2',3'-Cyclic CMP" EXACT [KEGG COMPOUND:] synonym: "cCMP" RELATED [ChEBI:] synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMPZCCZXCOMSDQ-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:633-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C02354 "KEGG COMPOUND" is_a: CHEBI:19218 relationship: is_conjugate_acid_of CHEBI:60877 [Term] id: CHEBI:28637 name: 2',3'-cyclic UMP alt_id: CHEBI:19215 alt_id: CHEBI:826 def: "A 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside." [] synonym: "Uridine 2',3'-cyclophosphate" RELATED [ChemIDplus:] synonym: "uridine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine, cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "cUMP" RELATED [ChEBI:] synonym: "2',3'-Cyclic UMP" EXACT [KEGG COMPOUND:] synonym: "C9H11N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:606-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C02355 "KEGG COMPOUND" is_a: CHEBI:19218 relationship: is_conjugate_acid_of CHEBI:60873 [Term] id: CHEBI:41473 name: cytidine 5'-phosphate 2',3'-cyclic phosphate is_a: CHEBI:23521 is_a: CHEBI:19218 [Term] id: CHEBI:19835 name: 3',5'-cyclic pyrimidine nucleotide synonym: "3',5'-cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18375 is_a: CHEBI:36983 [Term] id: CHEBI:17065 name: 3',5'-cyclic CMP alt_id: CHEBI:19828 alt_id: CHEBI:11674 alt_id: CHEBI:1326 def: "A 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase." [] synonym: "Cyclic cmp" RELATED [ChemIDplus:] synonym: "cytidine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine, cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "cCMP" RELATED [ChEBI:] synonym: "3',5'-Cyclic CMP" EXACT [KEGG COMPOUND:] synonym: "Cytidine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:217466 "ChEMBL COMPOUND" xref: ChemIDplus:3616-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C00941 "KEGG COMPOUND" xref: KEGG COMPOUND:3616-08-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58003 is_a: CHEBI:19835 [Term] id: CHEBI:45806 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:37143 is_a: CHEBI:26441 [Term] id: CHEBI:41429 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38315 is_a: CHEBI:26441 [Term] id: CHEBI:36980 name: pyridine nucleotide synonym: "pyridine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 is_a: CHEBI:26421 [Term] id: CHEBI:25534 name: nicotinic acid nucleotide synonym: "nicotinic acid nucleotides" RELATED [ChEBI:] is_a: CHEBI:36980 [Term] id: CHEBI:37008 name: nicotinic acid mononucleotide synonym: "nicotinic acid mononucleotides" RELATED [ChEBI:] is_a: CHEBI:25534 [Term] id: CHEBI:15763 name: nicotinic acid D-ribonucleotide alt_id: CHEBI:25532 alt_id: CHEBI:12398 alt_id: CHEBI:7561 alt_id: CHEBI:14651 alt_id: CHEBI:14652 def: "A D-ribonucleotide having nicotinic acid as the nucleobase." [] synonym: "3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinate ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinic acid ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "C11H15NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOUIQRNQJGXQDC-ZYUZMQFOSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:NCN "PDBeChem" xref: KEGG COMPOUND:C01185 "KEGG COMPOUND" is_a: CHEBI:37008 relationship: is_conjugate_acid_of CHEBI:57502 [Term] id: CHEBI:37584 name: nicotinic acid dinucleotide synonym: "nicotinic acid dinucleotides" RELATED [ChEBI:] is_a: CHEBI:25534 is_a: CHEBI:47885 [Term] id: CHEBI:31906 name: nicotinic acid adenine dinucleotide phosphate is_a: CHEBI:37584 [Term] id: CHEBI:18304 name: deamido-NAD(+) alt_id: CHEBI:4340 alt_id: CHEBI:14103 alt_id: CHEBI:14104 alt_id: CHEBI:23567 def: "A nicotinic acid dinucleotide that has formula C21H27N6O15P2." [] synonym: "Deamido-NAD" RELATED [KEGG COMPOUND:] synonym: "Deamino-NAD+" RELATED [KEGG COMPOUND:] synonym: "Deamido-NAD+" RELATED [KEGG COMPOUND:] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N6O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00857 "KEGG COMPOUND" is_a: CHEBI:37584 relationship: is_conjugate_acid_of CHEBI:14105 [Term] id: CHEBI:15846 name: NAD(+) alt_id: CHEBI:21901 alt_id: CHEBI:13394 alt_id: CHEBI:7422 def: "The oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another." [] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Nadide" RELATED [KEGG COMPOUND:] synonym: "DPN" RELATED [KEGG COMPOUND:] synonym: "NAD" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "NAD+" RELATED [KEGG COMPOUND:] synonym: "Diphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] synonym: "C21H28N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:4120619 "Beilstein Registry Number" xref: Gmelin:544242 "Gmelin Registry Number" xref: COMe:MOL000026 "COMe" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: KEGG COMPOUND:53-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C00003 "KEGG COMPOUND" is_a: CHEBI:13390 is_a: CHEBI:13389 relationship: is_conjugate_acid_of CHEBI:44215 relationship: has_functional_parent CHEBI:18304 relationship: is_conjugate_acid_of CHEBI:57540 [Term] id: CHEBI:14105 name: deamido-NAD zwitterion def: "A nicotinic acid dinucleotide that has formula C21H26N6O15P2." [] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N6O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3865990 "Beilstein Registry Number" is_a: CHEBI:37584 relationship: is_conjugate_base_of CHEBI:18304 relationship: is_conjugate_acid_of CHEBI:58437 [Term] id: CHEBI:44215 name: NAD zwitterion alt_id: CHEBI:44214 alt_id: CHEBI:13393 alt_id: CHEBI:44281 def: "A NAD that has formula C21H27N7O14P2." [] synonym: "NICOTINAMIDE-ADENINE-DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "nadide" RELATED [ChemIDplus:] synonym: "coenzyme I" RELATED [ChemIDplus:] synonym: "DPN" RELATED [ChemIDplus:] synonym: "diphosphopyridine nucleotide" RELATED [ChemIDplus:] synonym: "codehydrogenase I" RELATED [ChemIDplus:] synonym: "cozymase I" RELATED [ChemIDplus:] synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NAD "PDBeChem" xref: ChemIDplus:3584133 "Beilstein Registry Number" xref: Gmelin:684343 "Gmelin Registry Number" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: PDBeChem:NAH "PDBeChem" relationship: has_functional_parent CHEBI:14105 is_a: CHEBI:13389 relationship: is_conjugate_base_of CHEBI:15846 [Term] id: CHEBI:25527 name: nicotinamide nucleotide synonym: "nicotinamide nucleotides" RELATED [ChEBI:] is_a: CHEBI:36980 [Term] id: CHEBI:37007 name: nicotinamide dinucleotide synonym: "nicotinamide dinucleotides" RELATED [ChEBI:] is_a: CHEBI:25527 is_a: CHEBI:47885 [Term] id: CHEBI:25524 name: NAD(P) def: "A coenzyme that may be NAD or NADP." [] is_a: CHEBI:37007 relationship: has_role CHEBI:23354 [Term] id: CHEBI:25523 name: NADP def: "Abbreviation for nicotinamide-adenine dinucleotide phosphate when its oxidation state is unknown or unspecified." [] synonym: "nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] is_a: CHEBI:25524 [Term] id: CHEBI:18009 name: NADP(+) alt_id: CHEBI:21903 alt_id: CHEBI:13398 alt_id: CHEBI:7424 def: "A NAD(P)(+) that has formula C21H29N7O17P3." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "beta-nicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:] synonym: "Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "NADP" RELATED [KEGG COMPOUND:] synonym: "Triphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] synonym: "NADP+" RELATED [KEGG COMPOUND:] synonym: "TPN" RELATED [KEGG COMPOUND:] synonym: "C21H29N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3645734 "Beilstein Registry Number" xref: COMe:MOL000029 "COMe" xref: KEGG COMPOUND:C00006 "KEGG COMPOUND" xref: KEGG COMPOUND:53-59-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:44409 is_a: CHEBI:13390 relationship: is_conjugate_acid_of CHEBI:58349 is_a: CHEBI:25523 [Term] id: CHEBI:16474 name: NADPH alt_id: CHEBI:21904 alt_id: CHEBI:44286 alt_id: CHEBI:13399 alt_id: CHEBI:7425 alt_id: CHEBI:13400 def: "NADPH is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydronicotinamide-adenine dinucleotide phosphate" RELATED [ChemIDplus:] synonym: "reduced nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:] synonym: "NADPH" EXACT [KEGG COMPOUND:] synonym: "TPNH" RELATED [KEGG COMPOUND:] synonym: "C21H30N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACFIXJIJDZMPPO-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:77911 "Beilstein Registry Number" xref: COMe:MOL000028 "COMe" xref: ChEMBL:175555 "ChEMBL COMPOUND" xref: ChemIDplus:53-57-6 "CAS Registry Number" xref: PDBeChem:NDP "PDBeChem" xref: KEGG COMPOUND:C00005 "KEGG COMPOUND" is_a: CHEBI:13392 relationship: is_conjugate_acid_of CHEBI:57783 is_a: CHEBI:25523 [Term] id: CHEBI:64084 name: (S)-NADPHX def: "A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration." [] synonym: "2'-O-phosphonoadenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:] synonym: "C21H32N7O18P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKXTJUOKARGIY-VPHRTNKSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21994945 "PubMed citation" is_a: CHEBI:26916 relationship: is_conjugate_acid_of CHEBI:64076 relationship: has_functional_parent CHEBI:16474 [Term] id: CHEBI:64085 name: (R)-NADPHX def: "A tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration." [] synonym: "(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:] synonym: "2'-O-phosphonoadenosine 5'-(3-{5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32N7O18P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKXTJUOKARGIY-MTKBYBFRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26916 relationship: has_functional_parent CHEBI:16474 relationship: is_conjugate_acid_of CHEBI:64077 relationship: is_conjugate_acid_of CHEBI:64075 [Term] id: CHEBI:26915 name: tetrahydronicotinamide adenine dinucleotide phosphate def: "A nicotinamide dinucleotide having any tetrahydronicotinamide and adenosine as the nucleobases as well as an additional phosphate group." [] synonym: "tetrahydronicotinamide adenine dinucleotide phosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:25523 is_a: CHEBI:37007 [Term] id: CHEBI:28316 name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide 2'-phosphate alt_id: CHEBI:257 alt_id: CHEBI:18610 is_a: CHEBI:26915 [Term] id: CHEBI:44409 name: NADP zwitterion alt_id: CHEBI:13397 alt_id: CHEBI:44405 def: "A NADP that has formula C21H28N7O17P3." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "NADP" RELATED [UniProt:] synonym: "triphosphopyridine nucleotide" RELATED [ChemIDplus:] synonym: "codehydrase II" RELATED [ChemIDplus:] synonym: "NAD phosphate" RELATED [ChemIDplus:] synonym: "codehydrogenase II" RELATED [ChemIDplus:] synonym: "TPN" RELATED [ChemIDplus:] synonym: "coenzyme II" RELATED [ChemIDplus:] synonym: "NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:] synonym: "C21H28N7O17P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:174904 "ChEMBL COMPOUND" xref: ChemIDplus:53-59-8 "CAS Registry Number" xref: Beilstein:3885115 "Beilstein Registry Number" xref: PDBeChem:NAP "PDBeChem" is_a: CHEBI:25523 relationship: is_conjugate_base_of CHEBI:18009 [Term] id: CHEBI:44234 name: 4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide def: "A nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment." [] synonym: "C24H32N7O20P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVZPTIKSOMOSEU-IATPXFKGSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NDE "PDBeChem" relationship: has_functional_parent CHEBI:44409 is_a: CHEBI:37007 [Term] id: CHEBI:13390 name: NAD(P)(+) def: "A coenzyme that may be NAD(+) or NADP(+)." [] synonym: "NAD(P)(+)" EXACT [UniProt:] is_a: CHEBI:25524 [Term] id: CHEBI:13389 name: NAD def: "Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified." [] synonym: "nicotinamide-adenine dinucleotide" RELATED [CBN:] synonym: "NAD" EXACT [UniProt:] is_a: CHEBI:25524 [Term] id: CHEBI:16908 name: NADH alt_id: CHEBI:13395 alt_id: CHEBI:7423 alt_id: CHEBI:21902 alt_id: CHEBI:13396 alt_id: CHEBI:44216 def: "A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide." [] synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "DPNH" RELATED [KEGG COMPOUND:] synonym: "NADH" EXACT [KEGG COMPOUND:] synonym: "nicotinamide adenine dinucleotide (reduced)" RELATED [ChEBI:] synonym: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "C21H29N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000027 "COMe" xref: Gmelin:544241 "Gmelin Registry Number" xref: KEGG COMPOUND:C00004 "KEGG COMPOUND" xref: Beilstein:79324 "Beilstein Registry Number" xref: PDBeChem:NAI "PDBeChem" is_a: CHEBI:13392 is_a: CHEBI:13389 relationship: is_conjugate_acid_of CHEBI:57945 [Term] id: CHEBI:44608 name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide def: "A nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring." [] synonym: "C30H38N8O15P2" RELATED FORMULA [ChEBI:] synonym: "CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INZZWAGIWIYXKO-NNTKUHMYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:P1H "PDBeChem" relationship: has_functional_parent CHEBI:16908 is_a: CHEBI:37007 [Term] id: CHEBI:44236 name: (S)-NADHX def: "A tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 2, having (S)-configuration." [] synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide" RELATED [ChEBI:] synonym: "BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H31N7O15P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2472 "MetaCyc" xref: PDBeChem:NAX "PDBeChem" xref: CiteXplore:21994945 "PubMed citation" is_a: CHEBI:26916 relationship: is_conjugate_acid_of CHEBI:57458 relationship: is_conjugate_base_of CHEBI:15644 relationship: has_functional_parent CHEBI:16908 [Term] id: CHEBI:26916 name: tetrahydronicotinamide adenine dinucleotide synonym: "tetrahydronicotinamide adenine dinucleotides" RELATED [ChEBI:] is_a: CHEBI:13389 [Term] id: CHEBI:15644 name: (S)-NADHX(1+) alt_id: CHEBI:10928 alt_id: CHEBI:18609 alt_id: CHEBI:256 def: "A tetrahydronicotinamide adenine dinucleotide that has formula C21H32N7O15P2." [] synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [ChEBI:] synonym: "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "C21H32N7O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p+1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04856 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:44236 is_a: CHEBI:26916 [Term] id: CHEBI:13392 name: NAD(P)H def: "A coenzyme that may be NADH or NADPH." [] is_a: CHEBI:25524 [Term] id: CHEBI:27416 name: nicotinamide hypoxanthine dinucleotide alt_id: CHEBI:25525 alt_id: CHEBI:7558 is_a: CHEBI:37007 [Term] id: CHEBI:44264 name: nicotinamide guanine dinucleotide is_a: CHEBI:37007 [Term] id: CHEBI:44671 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one is_a: CHEBI:36980 [Term] id: CHEBI:36981 name: flavin nucleotide synonym: "flavin nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:24040 name: flavin adenine dinucleotide relationship: has_role CHEBI:23357 is_a: CHEBI:30527 is_a: CHEBI:36981 is_a: CHEBI:47885 [Term] id: CHEBI:16238 name: FAD alt_id: CHEBI:13315 alt_id: CHEBI:4956 alt_id: CHEBI:21125 alt_id: CHEBI:42388 def: "A flavin adenine dinucleotide that has formula C27H33N9O15P2." [] synonym: "Riboflavin 5'-adenosine diphosphate" RELATED [ChemIDplus:] synonym: "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" RELATED [ChemIDplus:] synonym: "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "FAD" EXACT [KEGG COMPOUND:] synonym: "Flavin adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "FLAVIN-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "C27H33N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208946 "Beilstein Registry Number" xref: Gmelin:108834 "Gmelin Registry Number" xref: ChemIDplus:146-14-5 "CAS Registry Number" xref: COMe:MOL000039 "COMe" xref: ChEMBL:795003 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00016 "KEGG COMPOUND" xref: KEGG COMPOUND:146-14-5 "CAS Registry Number" xref: PDBeChem:FAD "PDBeChem" relationship: is_conjugate_acid_of CHEBI:57692 is_a: CHEBI:24040 [Term] id: CHEBI:17877 name: FADH2 alt_id: CHEBI:4957 alt_id: CHEBI:13316 alt_id: CHEBI:21126 alt_id: CHEBI:42427 def: "A flavin adenine dinucleotide that has formula C27H35N9O15P2." [] synonym: "1,5-dihydro-FAD" RELATED [ChemIDplus:] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "FADH2" EXACT [KEGG COMPOUND:] synonym: "flavin adenine dinucleotide (reduced)" RELATED [ChEBI:] synonym: "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "C27H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRHBJKEMOYQH-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208989 "Beilstein Registry Number" xref: ChemIDplus:1910-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C01352 "KEGG COMPOUND" xref: PDBeChem:FDA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58307 is_a: CHEBI:24040 [Term] id: CHEBI:30788 name: FADH(.) def: "A flavin adenine dinucleotide that has formula C27H34N9O15P2." [] synonym: "flavin adenine dinucleotide semiquinone radical" RELATED [ChEBI:] synonym: "C27H34N9O15P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKQJCLIXDLBMNI-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4112594 "Beilstein Registry Number" is_a: CHEBI:24040 [Term] id: CHEBI:40260 name: 6-hydroxy-FAD def: "Flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group." [] synonym: "adenosine 5'-(trihydrogen diphosphate) 5'->5'-ester with 6-hydroxyriboflavin" RELATED [ChEBI:] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate" RELATED [IUPAC:] synonym: "6-hydroxy-fad" EXACT [ChemIDplus:] synonym: "6-OH-Fad" RELATED [ChemIDplus:] synonym: "6-hydroxyflavin-adenine dinucleotide" RELATED [ChEBI:] synonym: "6-hydroxyflavine-adenine dinucleotide" RELATED [ChEBI:] synonym: "6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "6-HO-FAD" RELATED [ChEBI:] synonym: "adenosine 5'-(3-{D-ribo-5-[6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxyriboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester with adenosine" RELATED [ChEBI:] synonym: "C27H33N9O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJSUUWFQAMLNKU-OKXKTURISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52301-43-6 "CAS Registry Number" is_a: CHEBI:24040 relationship: is_conjugate_acid_of CHEBI:60470 [Term] id: CHEBI:26403 name: puromycin 5'-phosphate synonym: "puromycin 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:36976 relationship: has_functional_parent CHEBI:17939 [Term] id: CHEBI:28337 name: N-acetyl-N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:7157 alt_id: CHEBI:21566 is_a: CHEBI:26403 [Term] id: CHEBI:28060 name: N-acetyl-N(6),O-didemethylpuromycin 5'-phosphate alt_id: CHEBI:21567 alt_id: CHEBI:7158 is_a: CHEBI:26403 [Term] id: CHEBI:27883 name: N-acetyl-O-demethylpuromycin 5'-phosphate alt_id: CHEBI:21571 alt_id: CHEBI:7160 is_a: CHEBI:26403 [Term] id: CHEBI:27830 name: N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:7403 alt_id: CHEBI:21854 def: "A puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function)." [] synonym: "3'-deoxy-3'-(L-tyrosylamino)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N6,N6,O-Tridemethylpuromycin-5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C19H24N7O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFKVKJLSMMCPPC-YCOMJZELSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07027 "KEGG COMPOUND" is_a: CHEBI:26403 [Term] id: CHEBI:29075 name: mononucleotide alt_id: CHEBI:6983 alt_id: CHEBI:25404 alt_id: CHEBI:14616 synonym: "mononucleotides" RELATED [ChEBI:] synonym: "Mononucleotide" EXACT [KEGG COMPOUND:] synonym: "mononucleotide" EXACT [UniProt:] synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02171 "KEGG COMPOUND" is_a: CHEBI:36976 [Term] id: CHEBI:16492 name: nucleoside 3'-phosphate alt_id: CHEBI:25602 alt_id: CHEBI:25601 alt_id: CHEBI:25612 alt_id: CHEBI:14673 alt_id: CHEBI:7649 synonym: "nucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:29075 [Term] id: CHEBI:42413 name: (3S,4R,5R)-5-(adenin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate is_a: CHEBI:16492 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:16612 name: 5'-phosphonucleoside 3'-diphosphate alt_id: CHEBI:20497 alt_id: CHEBI:12066 alt_id: CHEBI:1978 def: "A nucleoside bisphosphate compound having a phosphate group at the 5'-position and a diphosphate group at the 3'-position." [] synonym: "5'-phosphonucleoside 3'-diphosphates" RELATED [ChEBI:] synonym: "a 5'-phosphonucleoside 3'-diphosphate" RELATED [UniProt:] synonym: "5'-Phosphonucleoside 3'-diphosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04292 "KEGG COMPOUND" is_a: CHEBI:37123 is_a: CHEBI:16492 [Term] id: CHEBI:53011 name: 5'-phosphoguanosine-3'-diphosphate def: "A 5'-phosphonucleoside 3'-diphosphate compound having guanine as the nucleobase." [] synonym: "guanosine 5'-(dihydrogen phosphate) 3'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N5O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLQLQMLFCFBXQO-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1201175 "Beilstein Registry Number" is_a: CHEBI:16612 [Term] id: CHEBI:16701 name: nucleoside 5'-phosphate alt_id: CHEBI:7650 alt_id: CHEBI:25603 alt_id: CHEBI:14674 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated." [] synonym: "nucleoside 5'-phosphates" RELATED [ChEBI:] synonym: "Nucleoside 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01117 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57867 is_a: CHEBI:29075 [Term] id: CHEBI:46508 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)thymine is_a: CHEBI:29075 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:46480 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:29075 [Term] id: CHEBI:53010 name: nucleoside 2'-phosphate synonym: "nucleoside 2'-phosphates" RELATED [ChEBI:] synonym: "Nucleoside 2'-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03418 "KEGG COMPOUND" is_a: CHEBI:29075 [Term] id: CHEBI:47885 name: dinucleotide alt_id: CHEBI:13207 alt_id: CHEBI:4626 alt_id: CHEBI:23823 synonym: "dinucleotides" RELATED [ChEBI:] synonym: "dinucleotide" EXACT [UniProt:] synonym: "Dinucleotide" EXACT [KEGG COMPOUND:] synonym: "C10H18O13P2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01910 "KEGG COMPOUND" is_a: CHEBI:36976 [Term] id: CHEBI:47404 name: adenosin-5'-yl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate is_a: CHEBI:48156 is_a: CHEBI:47885 [Term] id: CHEBI:47190 name: adenosin-5'-yl [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:47885 [Term] id: CHEBI:48637 name: (3'->5')-dinucleotide def: "Any dinucleotide where the two components are connected via a (3'->5')-phosphodiester linkage." [] synonym: "(3'->5')-dinucleotide" EXACT [ChEBI:] synonym: "3'-5' dinucleotides" RELATED [ChEBI:] is_a: CHEBI:47885 [Term] id: CHEBI:48638 name: 5'-phospho-(3'->5')-dinucleotide is_a: CHEBI:48637 [Term] id: CHEBI:48622 name: pGpG def: "A 5'-phospho-(3'->5')-dinucleotide that has formula C20H26N10O15P2." [] synonym: "5'-O-phosphonoguanylyl-(3'->5')-guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "pG-G" RELATED [CBN:] synonym: "C20H26N10O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHOHLFQOXAZHX-MHARETSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:955515 "Beilstein Registry Number" is_a: CHEBI:48638 relationship: is_conjugate_acid_of CHEBI:58754 [Term] id: CHEBI:62487 name: dCpdG def: "A (3'->5')-dinucleotide consisting of 2'-deoxyguanosine having a 2'-deoxycytidylyl-3-phospho moiety attached at the 5-position." [] synonym: "Deoxycytosine phosphate deoxyguanosine" RELATED [ChemIDplus:] synonym: "Deoxycytidylyl-(3'-5')-deoxyguanosine" RELATED [ChemIDplus:] synonym: "2'-deoxycytidylyl-(3'-5')-2'-deoxyguanosine" RELATED [ChemIDplus:] synonym: "2'-deoxycytidylyl-(3'->5')-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25N8O10P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBCJQWSXSLYWHI-WKSZEZMPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1236248 "Reaxys Registry Number" xref: CiteXplore:6690723 "PubMed citation" xref: ChemIDplus:15178-66-2 "CAS Registry Number" xref: CiteXplore:6856457 "PubMed citation" xref: CiteXplore:6443880 "PubMed citation" xref: CiteXplore:20349466 "PubMed citation" xref: CiteXplore:6208188 "PubMed citation" xref: CiteXplore:6640786 "PubMed citation" xref: CiteXplore:15146423 "PubMed citation" xref: CiteXplore:18282011 "PubMed citation" xref: CiteXplore:4006057 "PubMed citation" xref: CiteXplore:7104322 "PubMed citation" is_a: CHEBI:48637 [Term] id: CHEBI:64603 name: diadenosyl polyphosphate def: "A dinucleotide that consists of two adenosine moieties bridge by a chain of a variable number (from two to six) of phosphate units." [] synonym: "diadenosine polyphosphate" RELATED [SUBMITTER:] synonym: "diadenosyl polyphosphates" RELATED [ChEBI:] synonym: "diadenosine polyphosphates" RELATED [ChEBI:] is_a: CHEBI:47885 [Term] id: CHEBI:64369 name: diadenosyl diphosphate def: "A diadenosyl polyphosphate that consists of two adenosinyl moieties bridged by a diphosphate." [] synonym: "diadenosyl diphosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:64603 [Term] id: CHEBI:47191 name: diadenosine 5',5'-diphosphate def: "A diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate." [] synonym: "diadenosine pyrophosphate" RELATED [ChemIDplus:] synonym: "diadenosine-5',5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "1-P,2-P-bis(adenosin-5'-yl)diphosphate" RELATED [ChEBI:] synonym: "P(1),P(2)-diadenosine-5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE" RELATED [PDBeChem:] synonym: "AppA" RELATED [ChemIDplus:] synonym: "bis{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine(5')diphospho(5')adenosine" RELATED [ChEBI:] synonym: "adenosine-5'-diphospho-5'-adenosine" RELATED [ChEBI:] synonym: "APPA" RELATED [IUPHAR:] synonym: "P(1),P(2)-di(adenosine 5'-)diphosphate" RELATED [ChemIDplus:] synonym: "C20H26N10O13P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKDJDUXNKGWGAZ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:77468 "Reaxys Registry Number" xref: PDBeChem:A2D "PDBeChem" xref: Beilstein:77468 "Beilstein Registry Number" is_a: CHEBI:64369 [Term] id: CHEBI:63739 name: diadenosyl triphosphate def: "A diadenosyl polyphosphate that consists of two adenosinyl moieties bridged by a triphosphate." [] synonym: "diadenosyl triphosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:64603 [Term] id: CHEBI:27529 name: P(1),P(2)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:7873 alt_id: CHEBI:21996 def: "A diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(2)-positions." [] synonym: "P(1),P(2)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "P1,P2-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARWCWVFBZSAGRB-UWWQKWQGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04307 "KEGG COMPOUND" is_a: CHEBI:63739 [Term] id: CHEBI:27775 name: P(1),P(3)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:7874 alt_id: CHEBI:12728 alt_id: CHEBI:21997 def: "A diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions." [] synonym: "Diadenosine triphosphate" RELATED [ChemIDplus:] synonym: "P(1),P(3)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine(3)triphosphate adenosine" RELATED [ChemIDplus:] synonym: "A(5')p3(5')A" RELATED [CBN:] synonym: "adenosine(5')triphospho(5')adenosine" RELATED [CBN:] synonym: "Ap3A" RELATED [ChemIDplus:] synonym: "P1,P3-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:] synonym: "ApppA" RELATED [KEGG COMPOUND:] synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCICUPZZLIQAPA-XPWFQUROSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56432-02-1 "CAS Registry Number" xref: Beilstein:603878 "Beilstein Registry Number" xref: ChEMBL:439757 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06197 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58529 is_a: CHEBI:63739 [Term] id: CHEBI:63738 name: diadenosyl tetraphosphate def: "A diadenosyl polyphosphate that consists of two adenosinyl moieties bridged by a tetraphosphate." [] synonym: "diadenosyl tetraphosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:64603 [Term] id: CHEBI:17422 name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate alt_id: CHEBI:12729 alt_id: CHEBI:21998 alt_id: CHEBI:7875 alt_id: CHEBI:12726 def: "A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions." [] synonym: "adenosine(5')tetraphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(ppA)2" RELATED [CBN:] synonym: "bis(5'-adenylyl) diphosphate" RELATED [CBN:] synonym: "A(5')p4(5')A" RELATED [CBN:] synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "AppppA" RELATED [KEGG COMPOUND:] synonym: "C20H28N10O19P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:317856 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01260 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58141 is_a: CHEBI:63738 [Term] id: CHEBI:63736 name: diadenosyl hexaphosphate def: "A diadenosyl polyphosphate that consists of two adenosinyl moieties bridged by a hexaphosphate." [] synonym: "diadenosyl hexaphosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:64603 [Term] id: CHEBI:63689 name: P(1),P(6)-bis(5'-adenosyl)hexaphosphate def: "A diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions." [] synonym: "Adenosine-(5')-hexaphospho-(5')-adenosine" RELATED [HMDB:] synonym: "AP6A" RELATED [HMDB:] synonym: "adenosine(5')hexaphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ap(6)A" RELATED [ChemIDplus:] synonym: "Diadenosine hexaphosphate" RELATED [ChemIDplus:] synonym: "Diadenosine 5',5''''-P1,P6-hexaphosphate" RELATED [ChemIDplus:] synonym: "P1,P6-di(Adenosine-5')hexaphosphate" RELATED [ChemIDplus:] synonym: "AppppppA" RELATED [HMDB:] synonym: "Adenosine 5'-hexaphosphate 5'-ester with adenosine" RELATED [HMDB:] synonym: "C20H30N10O25P6" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZCFFCOJNXGTIM-XPWFQUROSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20807533 "PubMed citation" xref: CiteXplore:15066958 "PubMed citation" xref: CiteXplore:10523376 "PubMed citation" xref: CiteXplore:8114917 "PubMed citation" xref: Reaxys:5230931 "Reaxys Registry Number" xref: HMDB:HMDB01282 "HMDB" xref: CiteXplore:10385004 "PubMed citation" xref: CiteXplore:1632493 "PubMed citation" xref: CiteXplore:11327631 "PubMed citation" xref: PDBeChem:B6P "PDBeChem" xref: CiteXplore:8566144 "PubMed citation" xref: ChemIDplus:56983-23-4 "CAS Registry Number" xref: SUBMITTER:12121577 "PubMed citation" xref: CiteXplore:20190246 "PubMed citation" xref: CiteXplore:14502438 "PubMed citation" xref: CiteXplore:17824959 "PubMed citation" xref: SUBMITTER:10419486 "PubMed citation" xref: CiteXplore:7769127 "PubMed citation" is_a: CHEBI:63736 relationship: is_conjugate_acid_of CHEBI:63740 relationship: has_role CHEBI:50514 [Term] id: CHEBI:63737 name: diadenosyl pentaphosphate def: "A diadenosyl polyphosphate that consists of two adenosinyl moieties bridged by a pentaphosphate." [] synonym: "diadenosyl pentaphosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:64603 [Term] id: CHEBI:28898 name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate alt_id: CHEBI:22002 alt_id: CHEBI:3120 def: "A diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions." [] synonym: "P(1),P(5)-Di(adenosine-5'-)pentaphosphate" RELATED [ChemIDplus:] synonym: "adenosine(5')pentaphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:] synonym: "P1,P5-Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H29N10O22P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIMACDRJUANHTJ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:604343 "Beilstein Registry Number" xref: ChemIDplus:50304-44-4 "CAS Registry Number" xref: ChEMBL:440717 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04058 "KEGG COMPOUND" relationship: has_role CHEBI:50514 relationship: is_conjugate_acid_of CHEBI:62041 is_a: CHEBI:63737 [Term] id: CHEBI:37146 name: molybdopterin dinucleotide synonym: "molybdopterin dinucleotides" RELATED [ChEBI:] is_a: CHEBI:47885 [Term] id: CHEBI:22894 name: bis(molybdopterin guanine dinucleotide)molybdenum def: "A Mo-molybdopterin cofactor that has formula C40H44MoN20O26P4S4." [] synonym: "Mo(Dtpp-mGDP)2" RELATED [ChEBI:] synonym: "bis(molybdopterin guanine dinucleotide)molybdenum cofactor" RELATED [UniProt:] synonym: "C40H44MoN20O26P4S4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGPUIEVIARDFJO-SVGCHANLSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:37146 is_a: CHEBI:21437 [Term] id: CHEBI:30404 name: molybdopterin guanine dinucleotide alt_id: CHEBI:30406 alt_id: CHEBI:44012 alt_id: CHEBI:30405 alt_id: CHEBI:25374 alt_id: CHEBI:39830 alt_id: CHEBI:30403 alt_id: CHEBI:45054 def: "A molybdopterin that has formula C20H26N10O13P2S2." [] synonym: "H2Dtpp-mGDP" RELATED [ChEBI:] synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "dtpp-mGDP" RELATED [COMe:] synonym: "GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "C20H26N10O13P2S2" RELATED FORMULA [PDBeChem:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQAGYJCYOLHZDH-ILXWUORBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MGD "PDBeChem" xref: COMe:MOL000076 "COMe" xref: ChemIDplus:128007-95-4 "CAS Registry Number" xref: PDBeChem:2MD "PDBeChem" xref: PDBeChem:PGD "PDBeChem" is_a: CHEBI:35203 is_a: CHEBI:37146 relationship: is_conjugate_acid_of CHEBI:60535 [Term] id: CHEBI:43955 name: molybdopterin cytosine dinucleotide alt_id: CHEBI:25373 alt_id: CHEBI:43948 def: "A molybdopterin that has formula C19H26N8O13P2S2." [] synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Dtpp-mCDP" RELATED [ChEBI:] synonym: "dtpp-mCDP" RELATED [COMe:] synonym: "molybdopterin cytosine dinucleotide" EXACT [ChEBI:] synonym: "PTERIN CYTOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "C19H26N8O13P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSPNQYEWZEMMI-FEFZDOOUSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000080 "COMe" xref: PDBeChem:MCN "PDBeChem" is_a: CHEBI:37146 is_a: CHEBI:35203 relationship: is_conjugate_acid_of CHEBI:60536 [Term] id: CHEBI:61127 name: Mo(V)-molybdopterin cytosine dinucleotide def: "Molybdopterin cytosine dinucleotide with coordinated molybdenum." [] synonym: "{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(2-)}(trihydroxy)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H27MoN8O16P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-5/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GISCHECZIOGHRK-MQPNXHJTSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:43955 is_a: CHEBI:35202 relationship: is_conjugate_acid_of CHEBI:60538 [Term] id: CHEBI:61128 name: tungsten-bis(molybdopterin guanine dinucleotide) def: "A W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom." [] synonym: "bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}tungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H48N20O26P4S4W" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLKNBRNGMDZKND-QTMKFSSSSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:37146 is_a: CHEBI:60215 relationship: is_conjugate_acid_of CHEBI:60537 [Term] id: CHEBI:61145 name: Mo(=O)-bis(molybdopterin guanine dinucleotide) def: "An Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety." [] synonym: "molybdate-bis(molybdopterin guanine dinucleotide)" RELATED [ChEBI:] synonym: "bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}(oxo)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H48MoN20O27P4S4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-4/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPLYCLQDZVSNSU-QLYGWHLRSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:37146 is_a: CHEBI:21437 relationship: is_conjugate_acid_of CHEBI:60539 [Term] id: CHEBI:62728 name: molybdopterin adenine dinucleotide def: "A molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage." [] synonym: "adenylyl-molybdopterin" RELATED [ChEBI:] synonym: "adenylated molybdopterin" RELATED [ChEBI:] synonym: "MPT-AMP" RELATED [ChEBI:] synonym: "5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N10O12P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJXFAXLUOKQPAQ-YPRLVJTJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15632135 "PubMed citation" xref: CiteXplore:15504727 "PubMed citation" xref: MetaCyc:CPD-13035 "MetaCyc" is_a: CHEBI:37146 relationship: is_conjugate_acid_of CHEBI:62727 [Term] id: CHEBI:37730 name: nucleotide 2-aminoethylphosphonate synonym: "nucleotide 2-aminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:3276 name: CMP-2-aminoethylphosphonate relationship: has_functional_parent CHEBI:15573 is_a: CHEBI:37730 [Term] id: CHEBI:3281 name: CMP-2-trimethylaminoethylphosphonate is_a: CHEBI:37730 relationship: has_functional_parent CHEBI:15573 [Term] id: CHEBI:47784 name: nucleotide conjugate synonym: "nucleotide conjugates" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:35241 name: nucleotide-carbohydrate synonym: "nucleotide-carbohydrate" EXACT [ChEBI:] synonym: "nucleotide-carbohydrates" RELATED [ChEBI:] is_a: CHEBI:47784 is_a: CHEBI:63299 [Term] id: CHEBI:35240 name: nucleotide-alditol synonym: "nucleotide-alditols" RELATED [ChEBI:] synonym: "nucleotide-alditol" EXACT [ChEBI:] is_a: CHEBI:35241 [Term] id: CHEBI:17885 name: CDP-glycerol alt_id: CHEBI:3272 alt_id: CHEBI:13271 alt_id: CHEBI:13265 alt_id: CHEBI:29068 alt_id: CHEBI:20871 def: "A nucleotide-alditol having cytidine-5'-diphosphate and glycerol as the nucleotide and alditol components respectively." [] synonym: "CDP-glycerol" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPOUCCVONEPRK-JANFQQFMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00513 "KEGG COMPOUND" is_a: CHEBI:35240 relationship: is_conjugate_acid_of CHEBI:58311 [Term] id: CHEBI:16022 name: CDP-ribitol alt_id: CHEBI:3273 alt_id: CHEBI:20872 alt_id: CHEBI:13272 def: "A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion." [] synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" RELATED [ChemIDplus:] synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine diphosphate ribitol" RELATED [ChemIDplus:] synonym: "Cdp ribitol" RELATED [ChemIDplus:] synonym: "CDPribitol" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPJKHFICSGCNIR-HRENORGGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3506-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C00789 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57608 is_a: CHEBI:35240 [Term] id: CHEBI:25609 name: nucleotide-sugar synonym: "nucleotide-sugar" EXACT [ChEBI:] synonym: "nucleotide-sugars" RELATED [ChEBI:] is_a: CHEBI:35241 is_a: CHEBI:63367 [Term] id: CHEBI:42608 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:42730 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:44276 name: [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:61109 name: pyrimidine nucleotide-sugar def: "A nucleotide-sugar whose nucleobase is a pyrimidine." [] synonym: "pyrimidine nucleotide-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 [Term] id: CHEBI:22080 name: TDP-sugar def: "A pyrimidine nucleotide-sugar having TDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] synonym: "TDP-sugars" RELATED [ChEBI:] is_a: CHEBI:61109 [Term] id: CHEBI:64711 name: purine nucleotide-sugar def: "A nucleotide-sugar whose nucleobase is a purine." [] is_a: CHEBI:25609 [Term] id: CHEBI:35244 name: nucleotide-oligosaccharide synonym: "nucleotide-oligosaccharide" EXACT [ChEBI:] synonym: "nucleotide-oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:35241 [Term] id: CHEBI:37398 name: nucleotide-aldonic acid synonym: "nucleotide-aldonic acids" RELATED [ChEBI:] is_a: CHEBI:35241 [Term] id: CHEBI:45794 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-\{[3-oxo-3-(\{2-[(2-oxopropyl)sulfanyl]ethyl\}amino)propyl]amino\}butyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:41541 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-4-\{[3-(\{2-[(2-hydroxyethyl)disulfanyl]ethyl\}amino)-3-oxopropyl]amino\}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:46573 name: 4'-O-phosphonoadenosin-5'-yl (3R)-4-(\{3-[(2-\{[(3,5-dihydroxyphenyl)acetyl]amino\}ethyl)amino]-3-oxopropyl\}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:7754 name: oligonucleotide is_a: CHEBI:36976 [Term] id: CHEBI:23447 name: cyclic nucleotide synonym: "cyclic nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:18271 name: 2',3'-cyclic nucleotide alt_id: CHEBI:14670 alt_id: CHEBI:827 alt_id: CHEBI:19216 synonym: "2',3'-cyclic nucleotides" RELATED [ChEBI:] synonym: "a nucleoside 2',3'-cyclic phosphate" RELATED [UniProt:] synonym: "2',3'-Cyclic nucleotide" EXACT [KEGG COMPOUND:] synonym: "Nucleoside 2',3'-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H8O6PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01240 "KEGG COMPOUND" is_a: CHEBI:23447 [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphate alt_id: CHEBI:14672 alt_id: CHEBI:1331 alt_id: CHEBI:19833 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." [] synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI:] synonym: "C5H7O5PR2" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:] is_a: CHEBI:23447 relationship: is_conjugate_acid_of CHEBI:58464 [Term] id: CHEBI:61081 name: bis(5'-nucleosidyl) oliogophosphate def: "A nucleotide in which two nucleosides are joined together through their 5' carbons by a chain of phosphate molecules." [] synonym: "bis(5'-nucleosidyl) oliogophosphates" RELATED [ChEBI:] is_a: CHEBI:36976 [Term] id: CHEBI:23625 name: deoxyguanosine phosphate synonym: "deoxyguanosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:23630 name: deoxyinosine phosphate synonym: "deoxyinosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:23523 name: cytidine phosphate synonym: "cytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 is_a: CHEBI:23524 [Term] id: CHEBI:23518 name: cytidine 3'-phosphate synonym: "cytidine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:23523 [Term] id: CHEBI:23521 name: cytidine 5'-phosphate synonym: "cytidine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:23523 [Term] id: CHEBI:37563 name: CTP(4-) def: "A cytidine 5'-phosphate that has formula C9H12N3O14P3." [] synonym: "CTP" RELATED [UniProt:] synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ctp" RELATED [ChEBI:] synonym: "C9H12N3O14P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:1265115 "Gmelin Registry Number" xref: Beilstein:4732530 "Beilstein Registry Number" is_a: CHEBI:23521 relationship: is_conjugate_base_of CHEBI:17677 [Term] id: CHEBI:27237 name: uridine phosphate synonym: "uridine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 is_a: CHEBI:27242 [Term] id: CHEBI:27232 name: uridine 5'-phosphate synonym: "uridine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:27237 [Term] id: CHEBI:1954 name: 5'-acylphosphouridine synonym: "5'-acylphosphouridines" RELATED [ChEBI:] is_a: CHEBI:27232 [Term] id: CHEBI:1957 name: 5'-butyrylphosphouridine is_a: CHEBI:1954 [Term] id: CHEBI:44070 name: 5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:27232 [Term] id: CHEBI:45805 name: 2-thiouridine 5'-phosphate is_a: CHEBI:26978 is_a: CHEBI:27232 [Term] id: CHEBI:61009 name: uridine bisphosphate is_a: CHEBI:27237 is_a: CHEBI:61079 [Term] id: CHEBI:23641 name: deoxyuridine phosphate synonym: "deoxyuridine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:27001 name: thymidine phosphate synonym: "thymidine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 relationship: has_functional_parent CHEBI:17748 [Term] id: CHEBI:37568 name: dTTP(4-) def: "A thymidine phosphate that has formula C10H13N2O14P3." [] synonym: "dTTP" RELATED [UniProt:] synonym: "thymidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O14P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:4628471 "Beilstein Registry Number" is_a: CHEBI:27001 relationship: is_conjugate_base_of CHEBI:58370 [Term] id: CHEBI:23621 name: deoxycytidine phosphate synonym: "deoxycytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:37092 name: 2'-deoxycytidine phosphate synonym: "2'-deoxycytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:23621 [Term] id: CHEBI:37093 name: 3'-deoxycytidine phosphate is_a: CHEBI:23621 [Term] id: CHEBI:24843 name: inosine phosphate synonym: "inosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:1953 name: 5'-acylphosphoinosine synonym: "5'-acylphosphoinosines" RELATED [ChEBI:] is_a: CHEBI:24843 [Term] id: CHEBI:1956 name: 5'-butyrylphosphoinosine is_a: CHEBI:1953 [Term] id: CHEBI:27329 name: xanthosine phosphate synonym: "xanthosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:53012 name: xanthosine 5'-phosphate def: "xanthosine phosphate compounds having phosphate groups at position 5'." [] synonym: "xanthosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:27329 [Term] id: CHEBI:37056 name: nucleoside tetraphosphate synonym: "nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:37057 name: 2'-deoxyribonucleoside tetraphosphate synonym: "2'-deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 [Term] id: CHEBI:37061 name: pyrimidine deoxyribonucleoside tetraphosphate synonym: "pyrimidine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37060 is_a: CHEBI:37057 [Term] id: CHEBI:37064 name: purine deoxyribonucleoside tetraphosphate synonym: "purine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37059 is_a: CHEBI:37057 [Term] id: CHEBI:37058 name: ribonucleoside tetraphosphate synonym: "ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 [Term] id: CHEBI:37063 name: purine ribonucleoside tetraphosphate synonym: "purine ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37059 is_a: CHEBI:37058 [Term] id: CHEBI:37062 name: pyrimidine ribonucleoside tetraphosphate synonym: "pyrimidine ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37060 is_a: CHEBI:37058 [Term] id: CHEBI:37059 name: purine nucleoside tetraphosphate synonym: "purine nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 [Term] id: CHEBI:37060 name: pyrimidine nucleoside tetraphosphate synonym: "pyrimidine nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 [Term] id: CHEBI:37102 name: nucleoside pentaphosphate synonym: "nucleoside pentaphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:37123 name: nucleoside bisphosphate synonym: "nucleoside bisphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:61078 name: purine nucleoside bisphosphate def: "A nucleoside bisphosphate that has a purine nucleobase." [] synonym: "purine nucleoside bisphosphates" RELATED [ChEBI:] is_a: CHEBI:37123 is_a: CHEBI:26401 [Term] id: CHEBI:61079 name: ribonucleoside bisphosphate def: "A nucleoside bisphosphate where sugar of the nucleoside is ribose." [] synonym: "ribonucleoside bisphosphates" RELATED [ChEBI:] is_a: CHEBI:37123 [Term] id: CHEBI:37413 name: nucleoside triphosphate analogue synonym: "nucleoside triphosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:1963 name: guanosine 5'-[beta,gamma-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O13P3." [] synonym: "5'-Guanosyl-methylene-triphosphate" RELATED [KEGG COMPOUND:] synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHBDHXOBFUBCJD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06500 "KEGG COMPOUND" is_a: CHEBI:37413 [Term] id: CHEBI:40532 name: adenosine 5'-[beta,gamma-methylene]triphosphate alt_id: CHEBI:35066 alt_id: CHEBI:40528 alt_id: CHEBI:40493 def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "adenosine 5'-beta,gamma-mu-methylenetriphosphate" RELATED [CBN:] synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "AMP-PCP" RELATED [KEGG COMPOUND:] synonym: "beta,gamma-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER" RELATED [PDBeChem:] synonym: "ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE" EXACT [PDBeChem:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZTZBNSLXELAL-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:318003 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13741 "KEGG COMPOUND" xref: PDBeChem:ACP "PDBeChem" xref: PDBeChem:ABG "PDBeChem" is_a: CHEBI:37413 [Term] id: CHEBI:42775 name: 2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE" RELATED [PDBeChem:] synonym: "2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O12P3" RELATED FORMULA [PDBeChem:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEUKZZGYDFTBEI-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GGH "PDBeChem" is_a: CHEBI:37413 [Term] id: CHEBI:35056 name: adenosine 5'-[alpha,beta-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAWZRIXWFRFUQB-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:317883 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13740 "KEGG COMPOUND" is_a: CHEBI:37413 [Term] id: CHEBI:45058 name: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one is_a: CHEBI:55373 is_a: CHEBI:37413 is_a: CHEBI:48535 [Term] id: CHEBI:38310 name: nucleoside diphosphate analogue synonym: "nucleoside diphosphate analogue" EXACT [ChEBI:] synonym: "nucleoside diphosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:40730 name: adenosine 5'-methylenediphosphate alt_id: CHEBI:40387 alt_id: CHEBI:40720 def: "A nucleoside diphosphate analogue that has formula C11H17N5O9P2." [] synonym: "Adenosine, 5'-(trihydrogen methylenebis(phosphonate))" RELATED [ChemIDplus:] synonym: "Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)" RELATED [ChemIDplus:] synonym: "5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER" RELATED [PDBeChem:] synonym: "C11H17N5O9P2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLCWZBFDIYXLAA-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3768-14-7 "CAS Registry Number" xref: ChEMBL:670665 "ChEMBL COMPOUND" xref: Beilstein:633678 "Beilstein Registry Number" xref: PDBeChem:A12 "PDBeChem" xref: PDBeChem:AP2 "PDBeChem" is_a: CHEBI:38310 [Term] id: CHEBI:44124 name: 5'-O-[(R)-hydroxy(\{(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl\}methyl)phosphoryl]adenosine is_a: CHEBI:48103 is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:40730 [Term] id: CHEBI:48103 name: dinucleotide analogue synonym: "dinucleotide analogues" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:45775 name: [(2S,3S,5R)-3-[(2S)-3-(\{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl\}amino)-2-methyl-3-oxopropyl]-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:48103 [Term] id: CHEBI:48208 name: nucleoside monophosphate analogue synonym: "nucleoside monophosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:41735 name: [(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:48208 is_a: CHEBI:24129 [Term] id: CHEBI:64620 name: purine ribonucleoside bisphosphate def: "A nucleoside phosphate consisting of a purine base linked to a ribose sugar esterified with one phosphate group attached to each of two different hydroxy groups on the sugar." [] synonym: "purine ribonucleoside bisphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:36970 name: vitamin B6 phosphate synonym: "vitamin B-6 phosphates" RELATED [JCBN:] synonym: "vitamin B6 phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 relationship: has_functional_parent CHEBI:27306 is_a: CHEBI:37734 relationship: has_role CHEBI:23357 [Term] id: CHEBI:18405 name: pyridoxal 5'-phosphate alt_id: CHEBI:358848 alt_id: CHEBI:8668 alt_id: CHEBI:45145 alt_id: CHEBI:14977 alt_id: CHEBI:26424 alt_id: CHEBI:234571 def: "The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal." [] synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "codecarboxylase" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate" RELATED [ChEBI:] synonym: "pyridoxal 5-monophosphoric acid ester" RELATED [ChEBI:] synonym: "pyridoxal 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde" RELATED [ChEBI:] synonym: "Pyridoxal phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxal 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxal 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "PYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester" RELATED [ChEMBL:] synonym: "C8H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:465416 "Gmelin Registry Number" xref: Beilstein:234749 "Beilstein Registry Number" xref: COMe:MOL000108 "COMe" xref: ChEMBL:6339724 "PubMed citation" xref: KEGG COMPOUND:C00018 "KEGG COMPOUND" xref: KEGG COMPOUND:54-47-7 "CAS Registry Number" xref: PDBeChem:PLP "PDBeChem" xref: ChemIDplus:54-47-7 "CAS Registry Number" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:17310 relationship: is_conjugate_acid_of CHEBI:597326 [Term] id: CHEBI:18335 name: pyridoxamine 5'-phosphate alt_id: CHEBI:26427 alt_id: CHEBI:45037 alt_id: CHEBI:14979 alt_id: CHEBI:8670 alt_id: CHEBI:14980 def: "A vitamin B6 phosphate that has formula C8H13N2O5P." [] synonym: "pyridoxamine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxamine phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H13N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:233653 "Beilstein Registry Number" xref: COMe:MOL000123 "COMe" xref: ChemIDplus:529-96-4 "CAS Registry Number" xref: PDBeChem:PMP "PDBeChem" xref: KEGG COMPOUND:C00647 "KEGG COMPOUND" xref: KEGG COMPOUND:529-96-4 "CAS Registry Number" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:16410 relationship: is_conjugate_acid_of CHEBI:58451 [Term] id: CHEBI:28803 name: pyridoxine 5'-phosphate alt_id: CHEBI:45202 alt_id: CHEBI:8672 alt_id: CHEBI:26430 def: "A vitamin B6 phosphate that has formula C8H12NO6P." [] synonym: "pyridoxyl-5-phosphate" RELATED [ChemIDplus:] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxol 5-phosphate" RELATED [ChemIDplus:] synonym: "pyridoxine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "PYRIDOXINE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "Pyridoxine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxine phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C8H12NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:233737 "Beilstein Registry Number" xref: PDBeChem:PXP "PDBeChem" xref: KEGG COMPOUND:C00627 "KEGG COMPOUND" xref: KEGG COMPOUND:447-05-2 "CAS Registry Number" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:16709 relationship: is_conjugate_acid_of CHEBI:58589 [Term] id: CHEBI:23450 name: cyclitol phosphate synonym: "cyclitol phosphates" RELATED [ChEBI:] is_a: CHEBI:23451 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:24846 name: inositol phosphate synonym: "inositol phosphates" RELATED [ChEBI:] is_a: CHEBI:23450 [Term] id: CHEBI:25448 name: myo-inositol phosphate def: "An inositol phosphate in which the inositol component has myo-configuration." [] synonym: "myo-inositol phosphates" RELATED [ChEBI:] synonym: "myo-inositol phosphate" EXACT [ChEBI:] synonym: "myo inositol phosphates" RELATED [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" is_a: CHEBI:24846 [Term] id: CHEBI:25444 name: myo-inositol cyclic phosphate synonym: "myo-inositol cyclic phosphates" RELATED [ChEBI:] is_a: CHEBI:25448 [Term] id: CHEBI:18426 name: 1D-myo-inositol 1,2-cyclic phosphate alt_id: CHEBI:12891 alt_id: CHEBI:19186 alt_id: CHEBI:4274 alt_id: CHEBI:11358 alt_id: CHEBI:11221 def: "The 1,2-cyclic phosphate derivative of 1D-myo-inositol." [] synonym: "1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-inositol 1,2-cyclic phosphate" RELATED [ChEBI:] synonym: "1D-myo-Inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXHMVNXROAUURW-FTYOSCRSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7679286 "PubMed citation" xref: CiteXplore:2450138 "PubMed citation" xref: KEGG COMPOUND:43119-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C04299 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58484 relationship: has_role CHEBI:53000 is_a: CHEBI:25444 [Term] id: CHEBI:52426 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate alt_id: CHEBI:52420 alt_id: CHEBI:12192 def: "A 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position." [] synonym: "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "6-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:] synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZULNQPCZALKHMF-LBZOJLJLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7679286 "PubMed citation" xref: CiteXplore:7521581 "PubMed citation" xref: SUBMITTER:C16070 "KEGG COMPOUND" xref: SUBMITTER:140391-24-8 "CAS Registry Number" relationship: has_role CHEBI:53000 relationship: is_tautomer_of CHEBI:58891 is_a: CHEBI:25444 is_a: CHEBI:35373 [Term] id: CHEBI:62865 name: ethanolamine-P-6-alpha-Man-(1->2)-alpha-Man-(1->6)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)]-alpha-Man-(1->4)-alpha-GlcN-(1->6)-inositol-1,2-cyclic phosphate def: "A myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage." [] synonym: "ethanolamine-P-6-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)]-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:] synonym: "ethanolamine-P-6-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-[alpha-D-galactosyl-(1->2)]-alpha-D-galactosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:] synonym: "6-O-{[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanolamine-P-6-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)]-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:] synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 6-OO-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "C56H98N2O49P2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@H]4OP(O)(=O)O[C@@H]34)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H98N2O49P2/c57-1-2-108(85,86)91-10-18-24(68)30(74)39(83)52(98-18)104-46-33(77)23(67)14(6-62)95-55(46)90-9-17-26(70)42(40(84)53(97-17)100-41-15(7-63)96-49(19(58)27(41)71)102-43-35(79)31(75)36(80)44-48(43)107-109(87,88)106-44)101-56-47(105-51-38(82)29(73)21(65)12(4-60)93-51)34(78)25(69)16(99-56)8-89-54-45(32(76)22(66)13(5-61)94-54)103-50-37(81)28(72)20(64)11(3-59)92-50/h11-56,59-84H,1-10,57-58H2,(H,85,86)(H,87,88)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPTMQGRGUYPUOW-KKYMLJAISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2458923 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25444 [Term] id: CHEBI:25446 name: myo-inositol monophosphate synonym: "myo-inositol monophosphates" RELATED [ChEBI:] is_a: CHEBI:25448 [Term] id: CHEBI:18169 name: 1D-myo-inositol 3-phosphate alt_id: CHEBI:814 alt_id: CHEBI:11365 alt_id: CHEBI:19196 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "Inositol 3-phosphate" RELATED [ChemIDplus:] synonym: "Myoinositol 3-phosphate" RELATED [ChemIDplus:] synonym: "1L-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "1L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2831-74-5 "CAS Registry Number" xref: Beilstein:2622083 "Beilstein Registry Number" xref: KEGG COMPOUND:C04006 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58401 is_a: CHEBI:25446 [Term] id: CHEBI:18384 name: 1D-myo-inositol 4-phosphate alt_id: CHEBI:19198 alt_id: CHEBI:10602 alt_id: CHEBI:11355 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 4-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:46495-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03546 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58469 is_a: CHEBI:25446 [Term] id: CHEBI:37493 name: 1D-myo-inositol 5-phosphate alt_id: CHEBI:6333 alt_id: CHEBI:21365 alt_id: CHEBI:28019 alt_id: CHEBI:4279 alt_id: CHEBI:19199 def: "An inositol having myo- configuration substituted at position 5 by a phosphate group." [] synonym: "L-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2622081 "Beilstein Registry Number" xref: KEGG COMPOUND:C06155 "KEGG COMPOUND" xref: KEGG COMPOUND:C06154 "KEGG COMPOUND" is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:18297 name: 1D-myo-inositol 1-phosphate alt_id: CHEBI:12828 alt_id: CHEBI:11354 alt_id: CHEBI:818 alt_id: CHEBI:19207 alt_id: CHEBI:11220 alt_id: CHEBI:43432 alt_id: CHEBI:12895 def: "An inositol having myo- configuration substituted at position 1 by a phosphate group." [] synonym: "Ins1P" RELATED [MetaCyc:] synonym: "Myoinositol 1-phosphate" RELATED [ChemIDplus:] synonym: "I1P" RELATED [ChEBI:] synonym: "Ins(1)P" RELATED [MetaCyc:] synonym: "Inositol 1-phosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Reaxys:2056776 "Reaxys Registry Number" xref: MetaCyc:D-MYO-INOSITOL-1-MONOPHOSPHATE "MetaCyc" xref: Beilstein:2056776 "Beilstein Registry Number" xref: HMDB:HMDB00213 "HMDB" xref: DrugBank:DB03542 "DrugBank" xref: ChemIDplus:15421-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C01177 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58433 relationship: has_role CHEBI:26619 is_a: CHEBI:25446 [Term] id: CHEBI:52443 name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate def: "A 1D-myo-inositol monophosphate having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position." [] synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(2-acetamido-2-deoxy-alpha-glucopyranosyl)-D-myo-inositol 3-phosphate" RELATED [SUBMITTER:] synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C14H26NO14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHTTVMDQGBOCME-DNSWDBFXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 relationship: is_conjugate_acid_of CHEBI:58892 [Term] id: CHEBI:61583 name: 6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position" [] synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" RELATED [IUPAC:] synonym: "(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 1-(6-sulfanylhexyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36NO13PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36NO13PS/c19-9-11(22)10(21)8(7-20)30-18(9)31-16-14(25)12(23)13(24)15(26)17(16)32-33(27,28)29-5-3-1-2-4-6-34/h8-18,20-26,34H,1-7,19H2,(H,27,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRTLAQNJAMTCET-VSENFZNASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15729674 "PubMed citation" xref: CiteXplore:20471845 "PubMed citation" xref: Reaxys:10226714 "Reaxys Registry Number" is_a: CHEBI:37449 is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:61585 name: (alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "(1R,2R,3S,4R,5R,6R)-2-{[2-amino-2-deoxy-4-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(alpha-D-mannosyl)-(1->4)-(alpha-D-glucosaminyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "C24H46NO18PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBGOAXKDRMTXBZ-WQUMXLTESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10232884 "Reaxys Registry Number" xref: CiteXplore:15729674 "PubMed citation" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:24400 [Term] id: CHEBI:61587 name: [alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate" RELATED [ChEBI:] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "C30H56NO23PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H56NO23PS/c31-13-16(36)25(52-30-24(44)18(38)15(35)12(51-30)9-47-29-23(43)17(37)14(34)10(7-32)49-29)11(8-33)50-28(13)53-26-21(41)19(39)20(40)22(42)27(26)54-55(45,46)48-5-3-1-2-4-6-56/h10-30,32-44,56H,1-9,31H2,(H,45,46)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPGBAFFKZVWTB-AJDNAPLQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10235540 "Reaxys Registry Number" xref: CiteXplore:15729674 "PubMed citation" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:61588 name: [alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate" RELATED [ChEBI:] synonym: "[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "C36H66NO28PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H66NO28PS/c37-15-19(44)29(13(9-40)60-33(15)63-30-25(50)22(47)23(48)26(51)31(30)65-66(54,55)57-5-3-1-2-4-6-67)62-35-28(53)21(46)18(43)14(61-35)10-56-36-32(24(49)17(42)12(8-39)59-36)64-34-27(52)20(45)16(41)11(7-38)58-34/h11-36,38-53,67H,1-10,37H2,(H,54,55)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMFDQWBXDZZOKA-RSEXLHEFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10236816 "Reaxys Registry Number" xref: CiteXplore:15729674 "PubMed citation" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:24400 [Term] id: CHEBI:61590 name: [6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "[6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "[6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,5R,6R)-2-({6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}oxy)-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H72N2O31P2S" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H72N2O31P2S/c39-5-7-62-72(56,57)63-12-16-20(45)23(48)30(55)37(67-16)70-34-26(51)18(43)13(9-41)64-38(34)60-11-15-19(44)22(47)29(54)36(66-15)68-31-14(10-42)65-35(17(40)21(31)46)69-32-27(52)24(49)25(50)28(53)33(32)71-73(58,59)61-6-3-1-2-4-8-74/h13-38,41-55,74H,1-12,39-40H2,(H,56,57)(H,58,59)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBSCDZJTKSNLDU-SCKWAZNNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15729674 "PubMed citation" xref: Reaxys:10237371 "Reaxys Registry Number" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:61591 name: [alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "C42H76NO33PS" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H76NO33PS/c43-17-22(52)33(15(10-47)70-38(17)73-34-29(59)25(55)26(56)30(60)35(34)76-77(63,64)66-5-3-1-2-4-6-78)72-40-32(62)24(54)21(51)16(71-40)11-65-41-36(27(57)19(49)13(8-45)68-41)75-42-37(28(58)20(50)14(9-46)69-42)74-39-31(61)23(53)18(48)12(7-44)67-39/h12-42,44-62,78H,1-11,43H2,(H,63,64)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZSBCBXGQNBGCY-HOSUYHKVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10237648 "Reaxys Registry Number" xref: CiteXplore:15729674 "PubMed citation" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:25446 is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:61592 name: [alpha-D-Man-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." [] synonym: "[alpha-D-Manp-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "[alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-manoosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "(alpha-D-mannopyranosyl)-(1->2)-[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:] synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H82N2O36P2S" RELATED FORMULA [ChEBI:] synonym: "NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H82N2O36P2S/c45-5-7-71-83(65,66)72-13-18-23(53)30(60)39(80-41-33(63)25(55)20(50)14(9-47)73-41)44(77-18)81-38-29(59)21(51)15(10-48)74-43(38)69-12-17-22(52)26(56)34(64)42(76-17)78-35-16(11-49)75-40(19(46)24(35)54)79-36-31(61)27(57)28(58)32(62)37(36)82-84(67,68)70-6-3-1-2-4-8-85/h14-44,47-64,85H,1-13,45-46H2,(H,65,66)(H,67,68)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFXMGSYBMJTKFR-JIGDVKPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15729674 "PubMed citation" xref: Reaxys:9895248 "Reaxys Registry Number" xref: CiteXplore:20471845 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:62383 name: 1D-myo-inositol 2-phosphate def: "A myo-inositol monophosphate in which the phosphate group is located at the 2-position." [] synonym: "myo-inositol 2-phosphate" RELATED [ChEBI:] synonym: "myo-Inositol 2-monophosphate" RELATED [ChemIDplus:] synonym: "Inositol 2-monophosphate" RELATED [ChemIDplus:] synonym: "Inositol 2-phosphate" RELATED [ChemIDplus:] synonym: "1D-myo-inositol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-QWBQGLJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8799493 "PubMed citation" xref: CiteXplore:9008842 "PubMed citation" xref: MetaCyc:CPD-6746 "MetaCyc" xref: ChemIDplus:7336-80-3 "CAS Registry Number" xref: Reaxys:2467378 "Reaxys Registry Number" xref: CiteXplore:15941305 "PubMed citation" xref: CiteXplore:2450138 "PubMed citation" is_a: CHEBI:25446 [Term] id: CHEBI:64838 name: 1D-myo-inositol 6-phosphate synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:64841 [Term] id: CHEBI:18087 name: myo-inositol polyphosphate alt_id: CHEBI:10604 alt_id: CHEBI:12833 synonym: "myo-inositol polyphosphates" RELATED [ChEBI:] synonym: "myo-Inositol polyphosphate" EXACT [KEGG COMPOUND:] synonym: "myo-inositol polyphosphate" EXACT [UniProt:] xref: KEGG COMPOUND:C11525 "KEGG COMPOUND" is_a: CHEBI:25448 [Term] id: CHEBI:25443 name: myo-inositol bisphosphate synonym: "myo-inositol bisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 [Term] id: CHEBI:18225 name: myo-inositol 1,3-bisphosphate alt_id: CHEBI:19191 alt_id: CHEBI:43416 alt_id: CHEBI:12893 alt_id: CHEBI:4275 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "myo-inositol 1,3-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER" RELATED [PDBeChem:] synonym: "D-myo-inositol 1,3-bisphosphate" RELATED [UniProt:] synonym: "myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ITP "PDBeChem" xref: KEGG COMPOUND:C04062 "KEGG COMPOUND" xref: KEGG COMPOUND:103597-56-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25443 [Term] id: CHEBI:17816 name: 1D-myo-inositol 1,4-bisphosphate alt_id: CHEBI:11353 alt_id: CHEBI:39760 alt_id: CHEBI:19193 alt_id: CHEBI:812 alt_id: CHEBI:12827 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-inositol 1,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-MYO-INOSITOL-1,4-BISPHOSPHATE" RELATED [PDBeChem:] synonym: "myo-inositol 1,4-bisphosphate" RELATED [ChEBI:] synonym: "myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3628157 "Beilstein Registry Number" xref: PDBeChem:2IP "PDBeChem" xref: KEGG COMPOUND:C01220 "KEGG COMPOUND" xref: KEGG COMPOUND:47055-78-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58282 is_a: CHEBI:25443 [Term] id: CHEBI:28858 name: 1D-myo-inositol 3,4-bisphosphate alt_id: CHEBI:19195 alt_id: CHEBI:4277 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1L-myo-inositol 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04063 "KEGG COMPOUND" is_a: CHEBI:25443 [Term] id: CHEBI:18156 name: 1D-myo-inositol 4,5-bisphosphate alt_id: CHEBI:4278 alt_id: CHEBI:12896 alt_id: CHEBI:43579 alt_id: CHEBI:19197 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-myo-Inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:] synonym: "D-MYO-INOSITOL-4,5-BISPHOSPHATE" RELATED [PDBeChem:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKAJXMRULSUKI-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:125733 "ChEMBL COMPOUND" xref: Beilstein:3223160 "Beilstein Registry Number" xref: KEGG COMPOUND:C04064 "KEGG COMPOUND" xref: PDBeChem:IP2 "PDBeChem" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25443 [Term] id: CHEBI:25450 name: myo-inositol trisphosphate synonym: "myo-inositol trisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 [Term] id: CHEBI:18228 name: 1D-myo-inositol 1,3,4-trisphosphate alt_id: CHEBI:43378 alt_id: CHEBI:810 alt_id: CHEBI:11352 alt_id: CHEBI:19190 def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL" RELATED [PDBeChem:] synonym: "Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,3,4-trisphosphate" EXACT [ChEBI:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:248297 "ChEMBL COMPOUND" xref: PDBeChem:I3S "PDBeChem" xref: KEGG COMPOUND:C01243 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:58414 is_a: CHEBI:25450 [Term] id: CHEBI:16595 name: 1D-myo-inositol 1,4,5-trisphosphate alt_id: CHEBI:12894 alt_id: CHEBI:12892 alt_id: CHEBI:19192 alt_id: CHEBI:43249 alt_id: CHEBI:4276 alt_id: CHEBI:11363 def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InsP3" RELATED [ChEBI:] synonym: "IP3" RELATED [ChEBI:] synonym: "1,4,5-Insp3" RELATED [ChemIDplus:] synonym: "D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "D-myo-Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Ins(1,4,5)P3" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,4,5-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:119517 "ChEMBL COMPOUND" xref: ChemIDplus:85166-31-0 "CAS Registry Number" xref: Beilstein:3658346 "Beilstein Registry Number" xref: PDBeChem:I3P "PDBeChem" xref: KEGG COMPOUND:C01245 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:203600 is_a: CHEBI:25450 [Term] id: CHEBI:46647 name: myo-inositol 1,3,5-trisphosphate def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "Ins(1,3,5)P3" RELATED [ChEBI:] synonym: "myo-inositol 1,3,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "inositol-(1,3,5)-triphosphate" RELATED [ChEBI:] synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=RURWIJNHQMXJDV-GBKPYZKPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7553509 "Beilstein Registry Number" is_a: CHEBI:25450 [Term] id: CHEBI:340804 name: Ins(1,4,5)P3 is_a: CHEBI:25450 [Term] id: CHEBI:62918 name: 1D-myo-inositol 3,4,6-trisphosphate def: "A myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions." [] synonym: "(1S,2S,3R,4S,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]" RELATED [IUPAC:] synonym: "D-Ins(3,4,6)P3" RELATED [ChEBI:] synonym: "1D-myo-inositol (3,4,6)-trisphosphate" RELATED [MetaCyc:] synonym: "1D-myo-inositol 3,4,6-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-myo-inositol 3,4,6-triphosphate" RELATED [ChEBI:] synonym: "L-myo-inositol 1,4,6-trisphosphate" RELATED [ChEBI:] synonym: "D-myo-inositol 3,4,6-trisphosphate" RELATED [ChEBI:] synonym: "I(3,4,6)P3" RELATED [MetaCyc:] synonym: "1D-myo-inositol 3,4,6-triphosphate" RELATED [ChEBI:] synonym: "L-myo-inositol 1,4,6-triphosphate" RELATED [ChEBI:] synonym: "1L-myo-inositol 1,4,6-trisphosphate" RELATED [ChEBI:] synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-GSRZWBRNSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-6681 "MetaCyc" xref: Reaxys:7629575 "Reaxys Registry Number" is_a: CHEBI:25450 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62957 name: 1D-myo-inositol bis(diphosphate) trisphosphate def: "Any myo-inositol trisphosphate bearing two additional diphospho substituents." [] synonym: "1D-myo-inositol bis(diphosphate) trisphosphates" RELATED [ChEBI:] synonym: "myo-inositol bis(diphosphate) trisphosphate" RELATED [ChEBI:] is_a: CHEBI:25450 [Term] id: CHEBI:62929 name: 1,3-bis(diphospho)-myo-inositol 4,5,6-trisphosphate def: "A myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3." [] synonym: "1,3-(PP)2-IP3" RELATED [SUBMITTER:] synonym: "4,5,6-tris-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-1-2(30-39(23,24)32-37(17,18)19)4(27-34(8,9)10)6(29-36(14,15)16)5(28-35(11,12)13)3(1)31-40(25,26)33-38(20,21)22/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=PHUBBCORXCAAHP-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62957 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62930 name: 3,5-bis(diphospho)-1D-myo-inositol 1,4,6-trisphosphate def: "A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5." [] synonym: "(1R,2R,3S,4S,5R,6S)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [IUPAC:] synonym: "1,4,6-tris-O-1D-phosphono-myo-inositol 3,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-(PP)2-IP3" RELATED [SUBMITTER:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UILZAHJLPZIRKP-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62957 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62931 name: 1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate def: "A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5." [] synonym: "(1S,2S,3R,4R,5S,6R)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [IUPAC:] synonym: "1,5-(PP)2-IP3" RELATED [SUBMITTER:] synonym: "3,4,6-tris-O-1D-phosphono-myo-inositol 1,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UILZAHJLPZIRKP-YORTWTKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62957 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:25449 name: myo-inositol tetrakisphosphate synonym: "myo-inositol tetrakisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 [Term] id: CHEBI:16783 name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate alt_id: CHEBI:11360 alt_id: CHEBI:19188 alt_id: CHEBI:808 alt_id: CHEBI:11350 def: "A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions." [] synonym: "1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate" EXACT [ChEBI:] synonym: "Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIPFCGZLFXVXBG-CNWJWELYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:130379 "ChEMBL COMPOUND" xref: Beilstein:4342568 "Beilstein Registry Number" xref: KEGG COMPOUND:C01272 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:57895 is_a: CHEBI:25449 [Term] id: CHEBI:16155 name: myo-inositol 1,3,4,6-tetrakisphosphate alt_id: CHEBI:11351 alt_id: CHEBI:11361 alt_id: CHEBI:809 alt_id: CHEBI:19189 def: "A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions." [] synonym: "myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ins-1,3,4,6-P4" RELATED [ChemIDplus:] synonym: "myo-Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "Inositol-1,3,4,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110298-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C04477 "KEGG COMPOUND" xref: Beilstein:6992533 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:57660 is_a: CHEBI:25449 [Term] id: CHEBI:15844 name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate alt_id: CHEBI:11364 alt_id: CHEBI:813 alt_id: CHEBI:19194 def: "A myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions." [] synonym: "Ins-3,4,5,6-P4" RELATED [ChemIDplus:] synonym: "Inositol-3,4,5,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol-3,4,5,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "D-myo-Inositol 3,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 3,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:129454 "ChEMBL COMPOUND" xref: Beilstein:5466782 "Beilstein Registry Number" xref: ChemIDplus:112791-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C04520 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:57539 is_a: CHEBI:25449 [Term] id: CHEBI:16067 name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate alt_id: CHEBI:11362 alt_id: CHEBI:811 def: "A myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions." [] synonym: "1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3116166 "Beilstein Registry Number" xref: ChEMBL:129456 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11555 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25449 relationship: is_conjugate_acid_of CHEBI:57627 [Term] id: CHEBI:14178 name: 1D-myo-inositol bis(diphosphate) tetrakisphosphate def: "A 1D-myo-inositol tetrakisphosphate compound of unknown isomeric configuration with diphosphate groups attached at the two remainig vacant positions." [] synonym: "diphospho-1D-myo-inositol tetrakisphosphates" RELATED [ChEBI:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] xref: MetaCyc:Bisdiphospho-myo-inositol-polyphosphates "MetaCyc" is_a: CHEBI:25449 is_a: CHEBI:64604 [Term] id: CHEBI:52965 name: 5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate alt_id: CHEBI:53068 def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6." [] synonym: "1,2,3,4-tetrakis-O-phosphono-1D-myo-inositol 5,6-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "bis-diphosphoinositol tetrakisphosphate" RELATED [ChEBI:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPFHIDIIMSLOF-YORTWTKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:14178 [Term] id: CHEBI:53066 name: 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5." [] synonym: "1,2,3,6-tetrakis-O-phosphono-1D-myo-inositol 4,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPFHIDIIMSLOF-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:14178 [Term] id: CHEBI:62923 name: 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5." [] synonym: "(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:] synonym: "2,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 1,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-(PP)2-IP4" RELATED [SUBMITTER:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHQOOERQSFJGEP-SLWYWOEDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:14178 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62924 name: 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5." [] synonym: "3,5-(PP)2-IP4" RELATED [SUBMITTER:] synonym: "1,2,4,6-tetrakis-O-phosphono-1D-myo-inositol 3,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHQOOERQSFJGEP-ZSIQDKGESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:14178 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62925 name: 1,3-bis(diphospho)-myo-inositol 2,4,5,6-tetrakisphosphate def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3." [] synonym: "(1R,3S,4R,5r,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:] synonym: "2,4,5,6-tetrakis-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-(PP)2-IP4" RELATED [SUBMITTER:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=HHQOOERQSFJGEP-FICORBCRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:14178 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62926 name: 1-diphospho-1D-myo-inositol 3,4,5,6-tetrakisphosphate def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1." [] synonym: "1-PP-IP4" RELATED [SUBMITTER:] synonym: "3,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,3S,4R,5S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLQGQDJUKRAXDX-YORTWTKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25449 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62927 name: 3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3." [] synonym: "3-PP-IP4" RELATED [SUBMITTER:] synonym: "(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "1,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLQGQDJUKRAXDX-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25449 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62928 name: 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5." [] synonym: "1,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-PP-IP4" RELATED [SUBMITTER:] synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZGWHDHUIRNPY-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25449 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:25445 name: myo-inositol hexakisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:17401 name: myo-inositol hexakisphosphate alt_id: CHEBI:10603 alt_id: CHEBI:11366 alt_id: CHEBI:12832 alt_id: CHEBI:12829 alt_id: CHEBI:19200 def: "A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated." [] synonym: "acide fytique" RELATED INN [ChemIDplus:] synonym: "acidum fyticum" RELATED INN [ChemIDplus:] synonym: "Saeure des phytins" RELATED [ChemIDplus:] synonym: "Inosithexaphosphorsaeure" RELATED [ChemIDplus:] synonym: "Phytine" RELATED [ChemIDplus:] synonym: "acido fitico" RELATED INN [ChemIDplus:] synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phytate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phytic acid" RELATED [KEGG COMPOUND:] synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [ChEBI:] synonym: "C6H18O24P6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=IMQLKJBTEOYOSI-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:HEXAKISPHOSPHATE "MetaCyc" xref: Reaxys:2201952 "Reaxys Registry Number" xref: CiteXplore:11217149 "PubMed citation" xref: CiteXplore:22023391 "PubMed citation" xref: CiteXplore:15918884 "PubMed citation" xref: CiteXplore:12816787 "PubMed citation" xref: CiteXplore:12949395 "PubMed citation" xref: CiteXplore:15952339 "PubMed citation" xref: CiteXplore:17162330 "PubMed citation" xref: CiteXplore:21292245 "PubMed citation" xref: CiteXplore:15998131 "PubMed citation" xref: Beilstein:2201952 "Beilstein Registry Number" xref: CiteXplore:16438310 "PubMed citation" xref: CiteXplore:12162428 "PubMed citation" xref: ChemIDplus:83-86-3 "CAS Registry Number" xref: CiteXplore:18536177 "PubMed citation" xref: CiteXplore:11545369 "PubMed citation" xref: CiteXplore:15325752 "PubMed citation" xref: CiteXplore:12070948 "PubMed citation" xref: CiteXplore:6095072 "PubMed citation" xref: Wikipedia:Phytic_acid "Wikipedia" xref: CiteXplore:19331859 "PubMed citation" xref: CiteXplore:15743020 "PubMed citation" xref: KEGG COMPOUND:C01204 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58130 relationship: has_role CHEBI:38157 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:62488 is_a: CHEBI:25445 [Term] id: CHEBI:25447 name: myo-inositol pentakisphosphate synonym: "myo-inositol pentakisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 [Term] id: CHEBI:18345 name: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate alt_id: CHEBI:11368 alt_id: CHEBI:19184 alt_id: CHEBI:47494 alt_id: CHEBI:5930 alt_id: CHEBI:11356 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "1D-myo-inositol 1,2,3,4,5-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" RELATED [PDBeChem:] synonym: "1L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9534449 "Beilstein Registry Number" xref: Beilstein:7792696 "Beilstein Registry Number" xref: Beilstein:10136265 "Beilstein Registry Number" xref: PDBeChem:IP5 "PDBeChem" xref: KEGG COMPOUND:C04579 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:16507 name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate alt_id: CHEBI:12890 alt_id: CHEBI:11357 alt_id: CHEBI:4273 alt_id: CHEBI:19185 def: "A myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions." [] synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-XCMZKKERSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9534448 "Beilstein Registry Number" xref: Beilstein:10136263 "Beilstein Registry Number" xref: Beilstein:7792694 "Beilstein Registry Number" xref: KEGG COMPOUND:C04563 "KEGG COMPOUND" xref: KEGG COMPOUND:20298-95-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:57798 is_a: CHEBI:25447 [Term] id: CHEBI:16322 name: myo-inositol 1,3,4,5,6-pentakisphosphate alt_id: CHEBI:19187 alt_id: CHEBI:11359 alt_id: CHEBI:807 alt_id: CHEBI:11367 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "myo-inositol 1,3,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2495585 "Beilstein Registry Number" xref: KEGG COMPOUND:C01284 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_acid_of CHEBI:57733 is_a: CHEBI:25447 [Term] id: CHEBI:11369 name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-QWBQGLJISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9175136 "Beilstein Registry Number" xref: Beilstein:7742493 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 relationship: is_conjugate_acid_of CHEBI:57257 [Term] id: CHEBI:30164 name: 5-diphospho-1D-myo-inositol pentakisphosphate alt_id: CHEBI:2119 alt_id: CHEBI:12124 def: "A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5." [] synonym: "1D-myo-inositol 5-diphosphate pentakisphosphate" RELATED [ChEBI:] synonym: "1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "5-PP-InsP5" RELATED [KEGG COMPOUND:] synonym: "5-Diphosphoinositol pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H19O27P7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:801079 "ChEMBL COMPOUND" xref: Beilstein:7970481 "Beilstein Registry Number" xref: KEGG COMPOUND:C11526 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 relationship: is_conjugate_acid_of CHEBI:58628 [Term] id: CHEBI:48405 name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate alt_id: CHEBI:47139 alt_id: CHEBI:48348 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" RELATED [IUPAC:] synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7742492 "Beilstein Registry Number" xref: Beilstein:10136262 "Beilstein Registry Number" xref: PDBeChem:5IP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58747 is_a: CHEBI:25447 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:53064 name: 4-diphospho-1D-myo-inositol pentakisphosphate def: "A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position." [] synonym: "1,2,3,5,6-pentakis-O-phosphono-1D-myo-inositol 4-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-CNWJWELYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:53065 name: 6-diphospho-1D-myo-inositol pentakisphosphate def: "A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6." [] synonym: "1,2,3,4,5-pentakis-O-phosphono-1D-myo-inositol 6-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-XCMZKKERSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:801248 "ChEMBL COMPOUND" is_a: CHEBI:25447 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:62919 name: 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate alt_id: CHEBI:623 def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1." [] synonym: "1-PP-IP5" RELATED [SUBMITTER:] synonym: "1-Diphosinositol pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Diphospho-myo-inositol pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Diphosphoinositol pentakisphosphate" RELATED [ChemIDplus:] synonym: "2,3,4,5,6-pentakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PP-IP(5)" RELATED [ChemIDplus:] synonym: "1-Dpipk" RELATED [ChemIDplus:] synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [KEGG COMPOUND:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148077-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C11174 "KEGG COMPOUND" xref: KEGG COMPOUND:148077-18-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 is_a: CHEBI:64604 [Term] id: CHEBI:62922 name: 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3." [] synonym: "1,2,4,5,6-pentakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,3R,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "3-PP-IP5" RELATED [SUBMITTER:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:62985 name: 5-triphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5." [] synonym: "(1r,2R,3S,4ss,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-PPP-IP5" RELATED [SUBMITTER:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(5(33-41(19,20)21)3(1)31-39(13,14)15)34-43(25,26)36-44(27,28)35-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVJNZFEIAPLHF-KXXVROSKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25447 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:26613 name: scyllo-inositol phosphate synonym: "scyllo-inositol phosphates" RELATED [ChEBI:] is_a: CHEBI:24846 [Term] id: CHEBI:17928 name: 1-amino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:19022 alt_id: CHEBI:11250 alt_id: CHEBI:607 def: "A scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group." [] synonym: "1-amino-1-deoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "1-Amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=AYESCHMRXGYEFV-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01283 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58325 is_a: CHEBI:26613 [Term] id: CHEBI:16143 name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:11258 alt_id: CHEBI:626 alt_id: CHEBI:19043 alt_id: CHEBI:11257 def: "A scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1." [] synonym: "(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-Amidino-scyllo-inosamine 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "C7H16N3O8P" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=LQSANMIGNWXLNF-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01294 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57656 is_a: CHEBI:26613 [Term] id: CHEBI:27695 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:19181 alt_id: CHEBI:805 def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." [] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,3S,4R,5S,6R)-2-amino-4-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCHWKUFHKPKXKQ-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04812 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:26613 [Term] id: CHEBI:28399 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate alt_id: CHEBI:19182 alt_id: CHEBI:806 def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." [] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFFQDNQRUIYSNO-FUHDGFEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04813 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:26613 [Term] id: CHEBI:1088 name: 2-deoxystreptamine 4-phosphate relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:9278 name: streptamine 4-phosphate relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:9279 name: streptamine 5-phosphate def: "a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions." [] synonym: "(1r,2R,3S,4s,5R,6S)-3,5-diamino-2,4,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptamine phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H15N2O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZGBZPOJJCPEP-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03177 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:62574 name: bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate def: "An inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second." [] synonym: "(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O17P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFRNHZNPYSOZBU-MCUIPIIISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17526717 "PubMed citation" xref: CiteXplore:6368527 "PubMed citation" xref: MetaCyc:CPD-12856 "MetaCyc" is_a: CHEBI:24846 relationship: is_conjugate_acid_of CHEBI:62576 [Term] id: CHEBI:64604 name: diphosphoinositol polyphosphate def: "An inositol phosphate that is inositol substituted by one or more diphosphate groups and with multiple monophosphate groups attached." [] synonym: "inositol pyrophosphate" RELATED [SUBMITTER:] synonym: "PP-InsPn" RELATED [SUBMITTER:] synonym: "diphospho-myo-inositol polyphosphate" RELATED [SUBMITTER:] synonym: "inositol pyrophosphate polyphosphate" RELATED [SUBMITTER:] is_a: CHEBI:24846 [Term] id: CHEBI:37412 name: phosphoshikimic acid synonym: "phosphoshikimic acids" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:17052 name: 3-phosphoshikimic acid alt_id: CHEBI:15084 alt_id: CHEBI:9134 alt_id: CHEBI:20195 alt_id: CHEBI:11886 def: "A phosphoshikimic acid that has formula C7H11O8P." [] synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Shikimate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Shikimate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H11O8P" RELATED FORMULA [ChEBI:] synonym: "C7H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYOJSKGCWNAKGW-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:258117 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03175 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 is_a: CHEBI:37412 relationship: is_conjugate_acid_of CHEBI:145989 [Term] id: CHEBI:16257 name: 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid alt_id: CHEBI:2104 alt_id: CHEBI:12097 alt_id: CHEBI:20533 alt_id: CHEBI:12094 def: "A phosphoshikimic acid that has formula C10H13O10P." [] synonym: "(3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O5-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "5-O-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "O5-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "C10H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUTYKIXIUDQOLK-PRJMDXOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:258259 "ChEMBL COMPOUND" xref: CiteXplore:17586643 "PubMed citation" xref: KEGG COMPOUND:C01269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 is_a: CHEBI:36172 is_a: CHEBI:37412 relationship: is_conjugate_acid_of CHEBI:57701 [Term] id: CHEBI:241925 name: (3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid anion is_a: CHEBI:37412 relationship: has_functional_parent CHEBI:16119 [Term] id: CHEBI:37466 name: O-phosphocorrinoid synonym: "O-phosphocorrinoids" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:2481 name: adenosylcobinamide phosphate def: "A O-phosphocorrinoid that has formula C58H85CoN16O14P." [] synonym: "Adenosyl cobinamide phosphate" RELATED [KEGG COMPOUND:] synonym: "C58H85CoN16O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQCMBMUJJHSGIF-QMUWONGRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06509 "KEGG COMPOUND" is_a: CHEBI:37466 relationship: has_functional_parent CHEBI:28956 is_a: CHEBI:22260 relationship: is_conjugate_acid_of CHEBI:58502 [Term] id: CHEBI:37481 name: amidoalkyl phosphate synonym: "amidoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:37494 name: alkenyl phosphate synonym: "alkenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:37506 name: alkaloid phosphate synonym: "alkaloid phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:37512 name: organic thiophosphate synonym: "organic thiophosphates" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37511 is_a: CHEBI:37734 is_a: CHEBI:25716 [Term] id: CHEBI:34735 name: edifenphos is_a: CHEBI:37512 [Term] id: CHEBI:34761 name: fenthion def: "An organothiophosphate insecticide that has formula C10H15O3PS2." [] synonym: "O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" RELATED [KEGG COMPOUND:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" RELATED [ChemIDplus:] synonym: "Mercaptophos" RELATED [ChemIDplus:] synonym: "MPP" RELATED [KEGG COMPOUND:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Fenthion" EXACT [KEGG COMPOUND:] synonym: "C10H15O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:55-38-9 "CAS Registry Number" xref: ChEMBL:1128259 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C14420 "KEGG COMPOUND" xref: Beilstein:1974129 "Beilstein Registry Number" is_a: CHEBI:37512 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:37733 relationship: has_functional_parent CHEBI:38681 [Term] id: CHEBI:27928 name: parathion alt_id: CHEBI:7927 alt_id: CHEBI:25857 def: "A nitrobenzene that has formula C10H14NO5PS." [] synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "diethyl p-nitrophenyl thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Thiophos" RELATED [KEGG COMPOUND:] synonym: "DNTP" RELATED [KEGG COMPOUND:] synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "Parathion" EXACT [KEGG COMPOUND:] synonym: "C10H14NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2059093 "Beilstein Registry Number" xref: NIST Chemistry WebBook:56-38-2 "CAS Registry Number" xref: ChemIDplus:56-38-2 "CAS Registry Number" xref: ChEMBL:364521 "ChEMBL COMPOUND" xref: KEGG COMPOUND:56-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C06604 "KEGG COMPOUND" xref: ChEBI:c0084 "UM-BBD compID" is_a: CHEBI:37512 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:48109 is_a: CHEBI:25715 [Term] id: CHEBI:34520 name: acephate def: "A mixed diacylamine that has formula C4H10NO3PS." [] synonym: "Acephate" EXACT [KEGG COMPOUND:] synonym: "O,S-dimethyl acetylamidothiophosphate" RELATED [IUPAC:] synonym: "Acetamidophos" RELATED [ChemIDplus:] synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,S-Dimethylacetylphosphoroamidothioate" RELATED [KEGG COMPOUND:] synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" RELATED [ChemIDplus:] synonym: "C4H10NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(NC(C)=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YASYVMFAVPKPKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:30560-19-1 "CAS Registry Number" xref: ChemIDplus:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:C14426 "KEGG COMPOUND" xref: Beilstein:1936365 "Beilstein Registry Number" is_a: CHEBI:37716 is_a: CHEBI:17102 is_a: CHEBI:37512 relationship: has_role CHEBI:22153 is_a: CHEBI:25715 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 [Term] id: CHEBI:28006 name: O,O-diethyl hydrogen thiophosphate alt_id: CHEBI:4533 alt_id: CHEBI:23713 is_a: CHEBI:37512 [Term] id: CHEBI:34757 name: fenitrothion def: "An organothiophosphate insecticide that has formula C9H12NO5PS." [] synonym: "Fenitrothion" EXACT [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "MEP" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate" RELATED [ChemIDplus:] synonym: "C9H12NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:122-14-5 "CAS Registry Number" xref: Beilstein:1887367 "Beilstein Registry Number" xref: KEGG COMPOUND:C14442 "KEGG COMPOUND" xref: ChEMBL:364630 "ChEMBL COMPOUND" xref: ChemIDplus:122-14-5 "CAS Registry Number" is_a: CHEBI:37512 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:37733 relationship: has_functional_parent CHEBI:38683 [Term] id: CHEBI:34760 name: fensulfothion def: "A sulfoxide that has formula C11H17O4PS2." [] synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" RELATED [ChemIDplus:] synonym: "Dasanit" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fensulfothion" EXACT [KEGG COMPOUND:] synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "C11H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XDNBJTQLKCIJBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-90-2 "CAS Registry Number" xref: KEGG COMPOUND:115-90-2 "CAS Registry Number" xref: NIST Chemistry WebBook:115-90-2 "CAS Registry Number" xref: KEGG COMPOUND:C14510 "KEGG COMPOUND" xref: Beilstein:2219515 "Beilstein Registry Number" is_a: CHEBI:37512 is_a: CHEBI:35813 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:25491 relationship: has_functional_parent CHEBI:38688 [Term] id: CHEBI:38578 name: azamethiphos def: "An organochlorine acaricide that has formula C9H10ClN2O5PS." [] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate" RELATED [ChemIDplus:] synonym: "S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] synonym: "S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "C9H10ClN2O5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VNKBTWQZTQIWDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1307602 "ChEMBL COMPOUND" xref: ChemIDplus:35575-96-3 "CAS Registry Number" xref: Beilstein:1086470 "Beilstein Registry Number" is_a: CHEBI:37512 relationship: has_functional_parent CHEBI:38580 relationship: has_role CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:25705 is_a: CHEBI:38657 relationship: has_role CHEBI:33286 [Term] id: CHEBI:2953 name: azinphos-methyl def: "An organothiophosphate insecticide that has formula C10H12N3O3PS2." [] synonym: "Azinphos methyl" RELATED [KEGG COMPOUND:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Azinphosmethyl" RELATED [ChemIDplus:] synonym: "Guthion" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "C10H12N3O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:86-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:86-50-0 "CAS Registry Number" xref: ChEMBL:552905 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11018 "KEGG COMPOUND" xref: ChemIDplus:86-50-0 "CAS Registry Number" xref: Beilstein:280476 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_parent_hydride CHEBI:38586 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38587 name: azinphos-ethyl def: "An organothiophosphate insecticide that has formula C12H16N3O3PS2." [] synonym: "O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] synonym: "Azinphos ethyl" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl azinphos" RELATED [ChemIDplus:] synonym: "3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Gusathion" RELATED [ChemIDplus:] synonym: "C12H16N3O3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQVGAIADHNPSME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2642-71-9 "CAS Registry Number" xref: ChEMBL:1326912 "ChEMBL COMPOUND" xref: Beilstein:297468 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2642-71-9 "CAS Registry Number" relationship: has_role CHEBI:22153 relationship: has_parent_hydride CHEBI:38586 is_a: CHEBI:25715 is_a: CHEBI:37512 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38588 name: cadusafos def: "An organothiophosphate insecticide that has formula C10H23O2PS2." [] synonym: "O-ethyl S,S-bis(butan-2-yl) phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ethyl S,S-bis(1-methylpropyl) dithiophosphate" RELATED [IUPAC:] synonym: "Ebufos" RELATED [ChemIDplus:] synonym: "O-Ethyl-S,S-di-sec-butylphosphorodithioate" RELATED [ChemIDplus:] synonym: "S,S-Di-sec-butyl O-ethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester" RELATED [ChemIDplus:] synonym: "C10H23O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)SC(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXRPCFINVWWFHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95465-99-9 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:25491 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38590 name: chlorethoxyfos def: "An organochlorine insecticide that has formula C6H11Cl4O3PS." [] synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate" RELATED [IUPAC:] synonym: "Chlorethoxyphos" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroethoxyfos" RELATED [ChemIDplus:] synonym: "C6H11Cl4O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDJMIHUAHSGKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2505303 "Beilstein Registry Number" xref: ChEMBL:1320272 "ChEMBL COMPOUND" xref: ChemIDplus:54593-83-8 "CAS Registry Number" relationship: has_role CHEBI:33286 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:38462 is_a: CHEBI:25705 [Term] id: CHEBI:38603 name: chlormephos def: "An organochlorine insecticide that has formula C5H12ClO2PS2." [] synonym: "S-(chloromethyl) O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(chloromethyl) O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "Chlormethylfos" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "Chlormephos" EXACT [ChemIDplus:] synonym: "C5H12ClO2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGTYWWGEWOBMAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1323531 "ChEMBL COMPOUND" xref: ChemIDplus:24934-91-6 "CAS Registry Number" xref: Beilstein:1680996 "Beilstein Registry Number" relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 [Term] id: CHEBI:34631 name: chlorpyrifos def: "An organochlorine acaricide that has formula C9H11Cl3NO3PS." [] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "Trichlorpyrphos" RELATED [ChemIDplus:] synonym: "Chlorpyrifos-ethyl" RELATED [ChemIDplus:] synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Chlorpyrifos" EXACT [KEGG COMPOUND:] synonym: "Chlorpyriphos" RELATED [KEGG COMPOUND:] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "m-Chlorpyrifos" RELATED [NIST Chemistry WebBook:] synonym: "C9H11Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2921-88-2 "CAS Registry Number" xref: ChEMBL:543151 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2921-88-2 "CAS Registry Number" xref: Beilstein:1545756 "Beilstein Registry Number" xref: KEGG COMPOUND:C14322 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2921-88-2 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:37733 is_a: CHEBI:25715 is_a: CHEBI:37512 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:34632 name: chlorpyrifos-methyl def: "An organochlorine acaricide that has formula C7H7Cl3NO3PS." [] synonym: "Chlorpyrifos-methyl" EXACT [KEGG COMPOUND:] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" RELATED [ChemIDplus:] synonym: "Trichlormethylfos" RELATED [ChemIDplus:] synonym: "Methyl chlorpyrifos" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Methyl chlorpyriphos" RELATED [ChemIDplus:] synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Chloropyriphos-methyl" RELATED [KEGG COMPOUND:] synonym: "Chlorpyrifos O,O-dimethyl analog" RELATED [ChemIDplus:] synonym: "C7H7Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14520 "KEGG COMPOUND" xref: ChemIDplus:5598-13-0 "CAS Registry Number" xref: Beilstein:1541078 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5598-13-0 "CAS Registry Number" xref: KEGG COMPOUND:5598-13-0 "CAS Registry Number" xref: ChEMBL:894530 "ChEMBL COMPOUND" relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:3903 name: coumaphos def: "An organothiophosphate insecticide that has formula C14H16ClO5PS." [] synonym: "Coumaphos" EXACT [KEGG COMPOUND:] synonym: "3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate" RELATED [IUPAC:] synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester" RELATED [ChemIDplus:] synonym: "O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate" RELATED [ChemIDplus:] synonym: "C14H16ClO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXNANOICGRISHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:327083 "Beilstein Registry Number" xref: ChemIDplus:56-72-4 "CAS Registry Number" xref: NIST Chemistry WebBook:56-72-4 "CAS Registry Number" xref: KEGG COMPOUND:C11025 "KEGG COMPOUND" xref: ChEMBL:520751 "ChEMBL COMPOUND" xref: KEGG COMPOUND:56-72-4 "CAS Registry Number" relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:35444 relationship: has_role CHEBI:33289 relationship: has_role CHEBI:37733 is_a: CHEBI:25715 is_a: CHEBI:37512 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38620 [Term] id: CHEBI:34682 name: diazinon def: "A pyrimidine that has formula C12H21N2O3PS." [] synonym: "Diazinon" EXACT [KEGG COMPOUND:] synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" RELATED [ChemIDplus:] synonym: "Dimpylate" RELATED [NIST Chemistry WebBook:] synonym: "C12H21N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14324 "KEGG COMPOUND" xref: ChemIDplus:333-41-5 "CAS Registry Number" xref: ChEMBL:481698 "ChEMBL COMPOUND" xref: Beilstein:273790 "Beilstein Registry Number" xref: NIST Chemistry WebBook:333-41-5 "CAS Registry Number" xref: KEGG COMPOUND:333-41-5 "CAS Registry Number" relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:25491 relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38629 is_a: CHEBI:39447 [Term] id: CHEBI:38661 name: disulfoton def: "An organothiophosphate insecticide that has formula C8H19O2PS3." [] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "C8H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOFZAZXDOSGAJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-04-4 "CAS Registry Number" xref: Beilstein:1709167 "Beilstein Registry Number" xref: ChEMBL:856198 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:298-04-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38665 name: ethoprophos def: "An organothiophosphate insecticide that has formula C8H19O2PS2." [] synonym: "O-ethyl S,S-dipropyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ethyl S,S-dipropyl dithiophosphate" RELATED [IUPAC:] synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" RELATED [ChemIDplus:] synonym: "Ethoprop" RELATED [ChemIDplus:] synonym: "C8H19O2PS2" RELATED FORMULA [ChEBI:] synonym: "CCCSP(=O)(OCC)SCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VJYFKVYYMZPMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13194-48-4 "CAS Registry Number" xref: Beilstein:8139788 "Beilstein Registry Number" xref: ChEMBL:1335565 "ChEMBL COMPOUND" xref: ChemIDplus:13194-48-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:35444 [Term] id: CHEBI:38663 name: ethion def: "An organothiophosphate insecticide that has formula C9H22O4P2S4." [] synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" RELATED [ChemIDplus:] synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" RELATED [ChemIDplus:] synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" RELATED [ChemIDplus:] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" RELATED [IUPAC:] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H22O4P2S4" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1194148 "ChEMBL COMPOUND" xref: Beilstein:1804530 "Beilstein Registry Number" xref: ChemIDplus:563-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:563-12-2 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38689 name: fonofos def: "An organothiophosphate insecticide that has formula C10H15OPS2." [] synonym: "Dyphonate" RELATED [ChemIDplus:] synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" RELATED [ChemIDplus:] synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" RELATED [ChemIDplus:] synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15OPS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(CC)Sc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVGLBTYUCJYMND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1958949 "Beilstein Registry Number" xref: NIST Chemistry WebBook:944-22-9 "CAS Registry Number" xref: ChemIDplus:944-22-9 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33286 [Term] id: CHEBI:34801 name: isoxathion def: "An organothiophosphate insecticide that has formula C13H16NO4PS." [] synonym: "Karphos" RELATED [KEGG COMPOUND:] synonym: "O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Isoxathion" EXACT [KEGG COMPOUND:] synonym: "O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "C13H16NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDMSCIWHRZJSRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C14580 "KEGG COMPOUND" xref: NIST Chemistry WebBook:18854-01-8 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38713 [Term] id: CHEBI:38721 name: methamidophos def: "A phosphoramide that has formula C2H8NO2PS." [] synonym: "O,S-Dimethyl phosphoramidothiolate" RELATED [NIST Chemistry WebBook:] synonym: "Methyl phosphoramidothioate" RELATED [ChemIDplus:] synonym: "Phosphoramidothioic acid, O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoramidothioic acid, o,s-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "O,S-dimethyl amidothiophosphate" RELATED [IUPAC:] synonym: "Metamidophos" RELATED [ChemIDplus:] synonym: "C2H8NO2PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=NNKVPIKMPCQWCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10265-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10265-92-6 "CAS Registry Number" xref: ChEMBL:609249 "ChEMBL COMPOUND" xref: Beilstein:1098870 "Beilstein Registry Number" is_a: CHEBI:37512 is_a: CHEBI:17102 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 [Term] id: CHEBI:34837 name: methidathion def: "An organothiophosphate insecticide that has formula C6H11N2O4PS3." [] synonym: "Methidathion" EXACT [KEGG COMPOUND:] synonym: "S-(2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate" RELATED [ChemIDplus:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "Supracide" RELATED [ChemIDplus:] synonym: "C6H11N2O4PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1nn(CSP(=S)(OC)OC)c(=O)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MEBQXILRKZHVCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:481699 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14431 "KEGG COMPOUND" xref: NIST Chemistry WebBook:950-37-8 "CAS Registry Number" xref: ChemIDplus:950-37-8 "CAS Registry Number" xref: Beilstein:619915 "Beilstein Registry Number" xref: KEGG COMPOUND:950-37-8 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38723 [Term] id: CHEBI:38735 name: oxydemeton-methyl def: "An organothiophosphate insecticide that has formula C6H15O4PS2." [] synonym: "Oxydemeton methyl" RELATED [ChemIDplus:] synonym: "S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "Metasystox-R" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "C6H15O4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCS(=O)CCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCVMORKVPSKHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1711268 "Beilstein Registry Number" xref: ChemIDplus:301-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:301-12-2 "CAS Registry Number" xref: ChEMBL:839775 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38736 [Term] id: CHEBI:38746 name: parathion-methyl def: "An organothiophosphate insecticide that has formula C8H10NO5PS." [] synonym: "Dimethyl parathion" RELATED [ChemIDplus:] synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl p-nitrophenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Methyl parathion" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "C8H10NO5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLBIQVVOMOPOHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:298-00-0 "CAS Registry Number" xref: ChEMBL:364584 "ChEMBL COMPOUND" xref: Beilstein:1914724 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 [Term] id: CHEBI:34917 name: phenthoate def: "An organothiophosphate insecticide that has formula C12H17O4PS2." [] synonym: "Dimephenthioate" RELATED [ChemIDplus:] synonym: "Phenthoate" EXACT [KEGG COMPOUND:] synonym: "Fenthoate" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate" RELATED [ChEBI:] synonym: "ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XAMUDJHXFNRLCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2597-03-7 "CAS Registry Number" xref: ChEMBL:1000742 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2597-03-7 "CAS Registry Number" xref: Beilstein:2474108 "Beilstein Registry Number" xref: ChemIDplus:2597-03-7 "CAS Registry Number" xref: KEGG COMPOUND:C14429 "KEGG COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38750 [Term] id: CHEBI:38737 name: tribufos def: "An organic thiophosphate that has formula C12H27OPS3." [] synonym: "S,S,S-tributyl phosphorotrithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorotrithioic acid, S,S,S-tributyl ester" RELATED [ChemIDplus:] synonym: "Butifos" RELATED [ChemIDplus:] synonym: "butyl phosphorotrithioate" RELATED [NIST Chemistry WebBook:] synonym: "DEF" RELATED [ChemIDplus:] synonym: "tribufos" EXACT [ChemIDplus:] synonym: "tributylphosphorotrithioate" RELATED [NIST Chemistry WebBook:] synonym: "DEF defoliant" RELATED [ChemIDplus:] synonym: "S,S,S-tributyl trithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "C12H27OPS3" RELATED FORMULA [ChEBI:] synonym: "CCCCSP(=O)(SCCCC)SCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXUAHZSKEQSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1341618 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-48-8 "CAS Registry Number" xref: ChemIDplus:78-48-8 "CAS Registry Number" xref: ChemIDplus:1910992 "Beilstein Registry Number" relationship: has_role CHEBI:23582 is_a: CHEBI:37512 [Term] id: CHEBI:38786 name: phosmet def: "An organothiophosphate insecticide that has formula C11H12NO4PS2." [] synonym: "O,O-Dimethyl S-phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Decemthion" RELATED [ChemIDplus:] synonym: "Fosmet" RELATED [ChemIDplus:] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "PMP" RELATED [NIST Chemistry WebBook:] synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "C11H12NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMNZTLDVJIUSHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:732-11-6 "CAS Registry Number" xref: ChEMBL:1005757 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:732-11-6 "CAS Registry Number" xref: Beilstein:264869 "Beilstein Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38816 [Term] id: CHEBI:38843 name: pirimiphos-methyl def: "An organothiophosphate insecticide that has formula C11H20N3O3PS." [] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pirimifosmethyl" RELATED [ChemIDplus:] synonym: "Pirimiphos methyl" RELATED [NIST Chemistry WebBook:] synonym: "Pyrimiphos methyl" RELATED [ChemIDplus:] synonym: "C11H20N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:29232-93-7 "CAS Registry Number" xref: Beilstein:755726 "Beilstein Registry Number" xref: ChemIDplus:29232-93-7 "CAS Registry Number" xref: ChEMBL:1326618 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38844 is_a: CHEBI:38338 [Term] id: CHEBI:38845 name: profenofos def: "An organophosphate insecticide that has formula C11H15BrClO3PS." [] synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] synonym: "Curacron" RELATED [ChemIDplus:] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "C11H15BrClO3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QYMMJNLHFKGANY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41198-08-7 "CAS Registry Number" xref: Beilstein:2150258 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25708 is_a: CHEBI:25705 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38852 [Term] id: CHEBI:38876 name: pyraclofos def: "An organochlorine insecticide that has formula C14H18ClN2O3PS." [] synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "Boltage" RELATED [ChemIDplus:] synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] synonym: "Voltage" RELATED [ChemIDplus:] synonym: "C14H18ClN2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGVXILFMXYDRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8702515 "Beilstein Registry Number" xref: ChemIDplus:89784-60-1 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 relationship: has_role CHEBI:33286 is_a: CHEBI:26410 [Term] id: CHEBI:38881 name: pyridaphenthion def: "A pyridazinone that has formula C14H17N2O4PS." [] synonym: "Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJSOEPQXUCJSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:302741 "Beilstein Registry Number" xref: NIST Chemistry WebBook:119-12-0 "CAS Registry Number" xref: ChemIDplus:119-12-0 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38885 is_a: CHEBI:26414 [Term] id: CHEBI:8712 name: quinalphos def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." [] synonym: "Diethyl O-(quinoxalin-2-yl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Quinalphos" EXACT [KEGG COMPOUND:] synonym: "Bayrusil" RELATED [ChemIDplus:] synonym: "Diethyl O-(2-quinoxalyl) phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-quinoxalin-2-yl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-quinoxalin-2-yl thiophosphate" RELATED [IUPAC:] synonym: "C12H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYQUHIFYBATCCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13593-03-8 "CAS Registry Number" xref: ChEMBL:1334461 "ChEMBL COMPOUND" xref: KEGG COMPOUND:13593-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C11030 "KEGG COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38890 [Term] id: CHEBI:38945 name: sulfotep def: "An organothiophosphate insecticide that has formula C8H20O5P2S2." [] synonym: "TEDP" RELATED [ChemIDplus:] synonym: "Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "Bis(O,O-diethylphosphorothionic) anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Thiodiphosphoric acid, tetraethyl ester" RELATED [ChemIDplus:] synonym: "Dithion" RELATED [ChemIDplus:] synonym: "Dithiophos" RELATED [ChemIDplus:] synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "TEDTP" RELATED [ChemIDplus:] synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfotepp" RELATED [ChemIDplus:] synonym: "C8H20O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XIUROWKZWPIAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3689-24-5 "CAS Registry Number" xref: Beilstein:1714019 "Beilstein Registry Number" xref: ChemIDplus:3689-24-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:38947 relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38949 name: sulprofos def: "An organothiophosphate insecticide that has formula C12H19O2PS3." [] synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" RELATED [ChemIDplus:] synonym: "Mercaprophos" RELATED [ChemIDplus:] synonym: "Mercaprofos" RELATED [ChemIDplus:] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "Merpafos" RELATED [ChemIDplus:] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulprophos" RELATED [ChemIDplus:] synonym: "C12H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXHJNEJVUNHLKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35400-43-2 "CAS Registry Number" xref: Beilstein:1990231 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38862 [Term] id: CHEBI:38951 name: tebupirimfos def: "An organothiophosphate insecticide that has formula C13H23N2O3PS." [] synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate" RELATED [IUPAC:] synonym: "Phostebupirim" RELATED [ChemIDplus:] synonym: "Tebupirimphos" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester" RELATED [ChemIDplus:] synonym: "C13H23N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AWYOMXWDGWUJHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:96182-53-5 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38952 [Term] id: CHEBI:38954 name: temephos def: "An organothiophosphate insecticide that has formula C16H20O6P2S3." [] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester" RELATED [ChemIDplus:] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" RELATED [IUPAC:] synonym: "Abate" RELATED [ChemIDplus:] synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" RELATED [ChemIDplus:] synonym: "C16H20O6P2S3" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWJZWCUNLNYYAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3383-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3383-96-8 "CAS Registry Number" xref: ChEMBL:879705 "ChEMBL COMPOUND" xref: Beilstein:1896901 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38956 relationship: has_functional_parent CHEBI:38957 [Term] id: CHEBI:38960 name: terbufos def: "An organothiophosphate insecticide that has formula C9H21O2PS3." [] synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "Counter" RELATED [ChemIDplus:] synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "C9H21O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLNZEKHULJKQBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13071-79-9 "CAS Registry Number" xref: Beilstein:1710115 "Beilstein Registry Number" xref: NIST Chemistry WebBook:13071-79-9 "CAS Registry Number" xref: ChEMBL:930176 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25491 [Term] id: CHEBI:38963 name: triazophos def: "An organothiophosphate insecticide that has formula C12H16N3O3PS." [] synonym: "Triazofos" RELATED [ChemIDplus:] synonym: "1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)" RELATED [ChemIDplus:] synonym: "Methoxone" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester" RELATED [ChemIDplus:] synonym: "Hostathion" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "C12H16N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFGTOFWMRQMEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24017-47-8 "CAS Registry Number" xref: ChemIDplus:24017-47-8 "CAS Registry Number" xref: ChEMBL:1077610 "ChEMBL COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25491 relationship: has_functional_parent CHEBI:38966 [Term] id: CHEBI:38873 name: prothiofos def: "An organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid." [] synonym: "Dichlorpropaphos" RELATED [ChemIDplus:] synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "Prothiophos" RELATED [ChemIDplus:] synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorodithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15Cl2O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FITIWKDOCAUBQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12842175 "PubMed citation" xref: CiteXplore:11347620 "PubMed citation" xref: CiteXplore:17592615 "PubMed citation" xref: Reaxys:1998314 "Reaxys Registry Number" xref: CiteXplore:17287007 "PubMed citation" xref: CiteXplore:20390940 "PubMed citation" xref: ChemIDplus:34643-46-4 "CAS Registry Number" xref: NIST Chemistry WebBook:34643-46-4 "CAS Registry Number" xref: CiteXplore:10384797 "PubMed citation" xref: CiteXplore:21744237 "PubMed citation" xref: CiteXplore:19737786 "PubMed citation" xref: CiteXplore:3192132 "PubMed citation" xref: ChEMBL:1084564 "ChEMBL COMPOUND" xref: Beilstein:1998314 "Beilstein Registry Number" xref: CiteXplore:11337831 "PubMed citation" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:16738 is_a: CHEBI:36683 is_a: CHEBI:37512 relationship: has_role CHEBI:24852 [Term] id: CHEBI:37694 name: O-phospho peptide synonym: "O-phospho peptides" RELATED [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:37773 name: organic phosphoramidate synonym: "organic phosphoramidates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:38598 name: chlorfenvinfos def: "An organophosphate insecticide that has formula C12H14Cl3O4P." [] synonym: "phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester" RELATED [ChemIDplus:] synonym: "diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "chlorfenvinphos" RELATED [ChemIDplus:] synonym: "2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FSAVDKDHPDSCTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:470-90-6 "CAS Registry Number" xref: Beilstein:2338385 "Beilstein Registry Number" xref: NIST Chemistry WebBook:470-90-6 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:25703 is_a: CHEBI:25708 relationship: has_role CHEBI:37733 is_a: CHEBI:25705 is_a: CHEBI:38657 relationship: has_role CHEBI:33286 [Term] id: CHEBI:38861 name: dialkyl aryl phosphate synonym: "dialkyl aryl phosphate" EXACT [ChEBI:] synonym: "dialkyl aryl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:38858 name: propaphos def: "A dialkyl aryl phosphate that has formula C13H21O4PS." [] synonym: "4-(methylsulfanyl)phenyl dipropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylthiophenyl dipropyl phosphate" RELATED [ChemIDplus:] synonym: "C13H21O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYIUEFFPNVCMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7292-16-2 "CAS Registry Number" xref: Beilstein:2990614 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:25708 is_a: CHEBI:38861 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38862 [Term] id: CHEBI:53359 name: poly(ethyl ethoxyethylene phosphate) macromolecule def: "A macromolecule composed of repeating ethyl (2-hydroxyethyl) phosphonate units." [] synonym: "polyethylethylenephosphate" RELATED [SUBMITTER:] synonym: "poly(ethyl ethoxyethylene phosphate)" RELATED [ChEBI:] synonym: "poly(ethylethylene phosphate)" RELATED [SUBMITTER:] synonym: "poly[(ethoxyphosphoryl)oxyethyleneoxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethylethylene phosphate" RELATED [SUBMITTER:] synonym: "poly(ethylethylenephosphate)" RELATED [SUBMITTER:] synonym: "polyethyl ethylene phosphate" RELATED [SUBMITTER:] synonym: "PEEP" RELATED [SUBMITTER:] synonym: "(C4H9O4P)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:25703 is_a: CHEBI:37997 [Term] id: CHEBI:60683 name: poly(ethyl ethoxyethylene phosphate) polymer def: "A homopolymer, composed of poly(ethyl ethoxyethylene phosphate) macromolecules." [] synonym: "poly(ethyl ethoxyethylene phosphate)" RELATED [ChEBI:] synonym: "PEEP" RELATED [ChEBI:] synonym: "polyethyl ethylene phosphate" RELATED [ChEBI:] synonym: "polyethylethylenephosphate" RELATED [ChEBI:] synonym: "polyethylethylene phosphate" RELATED [ChEBI:] synonym: "poly(ethylethylenephosphate)" RELATED [ChEBI:] synonym: "poly(ethylethylene phosphate)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53359 [Term] id: CHEBI:59810 name: acyl diphosphate def: "An organic phosphate ester or anhydride formed by condensation of diphosphoric acid with a carboxylic acid." [] synonym: "acyl diphosphate esters" RELATED [ChEBI:] synonym: "acyl diphosphates" RELATED [ChEBI:] synonym: "acyl diphosphate ester" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:59811 name: acetyl diphosphate def: "The ester or anhydride formed by condensation between diphosphoric and acetic acids." [] synonym: "acetyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O8P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O8P2/c1-2(3)9-12(7,8)10-11(4,5)6/h1H3,(H,7,8)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CMYSVPKNZOINDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1794539 "Beilstein Registry Number" is_a: CHEBI:59810 [Term] id: CHEBI:59813 name: acyl triphosphate is_a: CHEBI:25703 [Term] id: CHEBI:61729 name: hydroxypolyether phosphate def: "An organic phosphate in which one of the terminal hydroxy groups of an alpha,alpha-dihydroxypolyether is phosphorylated." [] synonym: "hydroxypolyether phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:44762 name: hexaethylene glycol monophosphate def: "A hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group." [] synonym: "PHOSPHORYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:] synonym: "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H27O10P" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMCGHPIYOSATH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PE6 "PDBeChem" relationship: has_functional_parent CHEBI:49793 is_a: CHEBI:61729 [Term] id: CHEBI:62172 name: phosphate-linked oligosaccharide analogue def: "An organic phosphate consisting of an oligosaccharide analogue having its individual sugar components joined by phosphate rather than glycosidic linkages." [] synonym: "phosphate-linked oligosaccharides" RELATED [ChEBI:] synonym: "phosphodiester-linked oligosaccharide" RELATED [ChEBI:] synonym: "phosphate-linked pseudooligosaccharide" RELATED [ChEBI:] synonym: "phosphate-linked oligosaccharide" RELATED [ChEBI:] synonym: "phosphate-linked oligosaccharide analogues" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:62171 name: alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc def: "A phosphate-linked oligosaccharide analogue consisting of two N-acetyl-alpha-D-mannosamine units joined by a (1->6)-phosphodiester linkage." [] synonym: "N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine" RELATED [ChEBI:] synonym: "alpha-D-ManAc-(1-P-6)-alpha-D-ManAc" RELATED [ChEBI:] synonym: "C16H29N2O14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)12(23)8(30-15(9)26)4-29-33(27,28)32-16-10(18-6(2)21)14(25)11(22)7(3-19)31-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,27,28)/t7-,8-,9+,10+,11-,12-,13-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNAATENPQZWFRM-NLQGBTQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12355530 "PubMed citation" is_a: CHEBI:62172 [Term] id: CHEBI:62174 name: alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc def: "A phosphate-linked oligosaccharide analogue consisting of three N-acetyl-alpha-D-mannosamine units joined by (1->6)-phosphodiester linkages." [] synonym: "N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine" RELATED [ChEBI:] synonym: "alpha-D-ManAc-(1-P-6)-alpha-D-ManAc-(1-P-6)-alpha-D-ManAc" RELATED [ChEBI:] synonym: "C24H43N3O22P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H43N3O22P2/c1-7(29)25-13-19(35)17(33)11(45-22(13)38)5-43-50(39,40)49-24-15(27-9(3)31)21(37)18(34)12(47-24)6-44-51(41,42)48-23-14(26-8(2)30)20(36)16(32)10(4-28)46-23/h10-24,28,32-38H,4-6H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)(H,39,40)(H,41,42)/t10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVQOGNYAYZPCPP-FHZFFLEESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12355530 "PubMed citation" is_a: CHEBI:62172 [Term] id: CHEBI:62889 name: organic diphosphate def: "An organic phosphate ester formed by condensation of diphosphoric acid with one or more alcohols." [] synonym: "organic pyrophosphate" RELATED [ChEBI:] synonym: "organic pyrophosphates" RELATED [ChEBI:] synonym: "organic diphosphates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:62888 name: allyl diphosphate def: "An organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol." [] synonym: "allyl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "allyl pyrophosphate" RELATED [ChEBI:] synonym: "diphosphoric acid monoallyl ester" RELATED [ChEBI:] synonym: "Pyrophosphorsaeure-monoallylester" RELATED [ChEBI:] synonym: "prop-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8O7P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)(=O)OCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=HGLAYHSJJRYIBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1912908 "Reaxys Registry Number" xref: CiteXplore:4309597 "PubMed citation" xref: ChEMBL:341414 "ChEMBL COMPOUND" xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62889 relationship: has_functional_parent CHEBI:16605 [Term] id: CHEBI:62892 name: crotyl diphosphate def: "An organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol." [] synonym: "crotyl pyrophosphate" RELATED [ChEBI:] synonym: "2-butenyl pyrophosphate" RELATED [ChEBI:] synonym: "but-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butenyl diphosphate" RELATED [ChEBI:] synonym: "C4H10O7P2" RELATED FORMULA [ChEBI:] synonym: "CC=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=VPTVZDVITVNLTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7753173 "PubMed citation" is_a: CHEBI:62889 relationship: has_functional_parent CHEBI:62891 [Term] id: CHEBI:64172 name: carbovir diphosphate def: "The organic diphosphate that is the 5'-diphosphate of (-)-carbovir." [] synonym: "(-)-carbovir diphosphate" RELATED [ChEBI:] synonym: "carbovir 5'-diphosphate" RELATED [ChEBI:] synonym: "[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-carbovir 5'-diphosphate" RELATED [ChEBI:] synonym: "C11H15N5O8P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDJPXUIKREEKI-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11339272 "PubMed citation" xref: Reaxys:10209637 "Reaxys Registry Number" xref: CiteXplore:14518039 "PubMed citation" xref: CiteXplore:1383219 "PubMed citation" is_a: CHEBI:62889 relationship: has_functional_parent CHEBI:421843 [Term] id: CHEBI:62894 name: organic triphosphate def: "An organic phosphate ester formed by condensation of triphosphoric acid with one or more alcohols." [] synonym: "organic triphosphates" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:64174 name: carbovir triphosphate def: "The organic triphosphate that is the 5'-triphosphate of (-)-carbovir." [] synonym: "(-)-carbovir triphosphate" RELATED [ChEBI:] synonym: "carbovir 5'-triphosphate" RELATED [ChEBI:] synonym: "[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-triphosphoric acid, P-((4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-cyclopenten-1-yl)methyl) ester" RELATED [ChEBI:] synonym: "(-)-carbovir 5'-triphosphate" RELATED [ChEBI:] synonym: "C11H16N5O11P3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQCAEOCIDCCJDQ-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775346 "ChEMBL COMPOUND" xref: CiteXplore:19952374 "PubMed citation" xref: CiteXplore:2472136 "PubMed citation" xref: ChemIDplus:129941-14-6 "CAS Registry Number" xref: Reaxys:15808762 "Reaxys Registry Number" xref: CiteXplore:12004286 "PubMed citation" xref: CiteXplore:1383219 "PubMed citation" xref: CiteXplore:14518039 "PubMed citation" xref: CiteXplore:11751124 "PubMed citation" xref: CiteXplore:11955063 "PubMed citation" xref: CiteXplore:22267465 "PubMed citation" xref: CiteXplore:17935070 "PubMed citation" xref: CiteXplore:19188387 "PubMed citation" is_a: CHEBI:62894 relationship: has_functional_parent CHEBI:421843 [Term] id: CHEBI:35203 name: molybdopterins xref: Wikipedia:Molybdopterin "Wikipedia" is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:63169 [Term] id: CHEBI:44074 name: molybdopterin alt_id: CHEBI:6969 alt_id: CHEBI:44067 def: "A molybdopterin that is the O-phospho derivative of [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methanol." [] synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dtpp" RELATED [COMe:] synonym: "Molybdopterin" EXACT [KEGG COMPOUND:] synonym: "H2Dtpp-mP" RELATED [ChEBI:] synonym: "C10H14N5O6PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEUEJRPDGMIMY-IFQPEPLCSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-4 "MetaCyc" xref: COMe:MOL000078 "COMe" xref: KEGG COMPOUND:C05924 "KEGG COMPOUND" xref: PDBeChem:MTE "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58698 is_a: CHEBI:35203 [Term] id: CHEBI:21275 name: L-cysteinyl molybdopterin is_a: CHEBI:35203 is_a: CHEBI:25372 [Term] id: CHEBI:25372 name: molybdopterin cofactor def: "A molybdopterin to which a metal or metal oxide is coordinated, and that acts as a prosthetic group." [] synonym: "molybdopterin cofactors" RELATED [ChEBI:] xref: COMe:MOL000127 "COMe" is_a: CHEBI:35203 [Term] id: CHEBI:60103 name: L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-) def: "MoCo in eukaryotic sulfite oxidase." [] synonym: "cysteine ligated molybdenum cofactor" RELATED [SUBMITTER:] synonym: "L-cysteinyl-MoCo" RELATED [ChEBI:] synonym: "{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(L-cysteinato-kappaS(3))dioxomolibdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16MoN6O10PS3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;;/q;;+3;;/p-5/t2-,3+,9-;2-;;;/m10.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXUIUEIXESWPFX-UPKSQWNVSA-I" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19675644 "PubMed citation" is_a: CHEBI:25372 relationship: has_functional_parent CHEBI:60102 is_a: CHEBI:21437 [Term] id: CHEBI:21437 name: Mo-molybdopterin cofactor alt_id: CHEBI:60198 def: "A molybdopterin cofactor in which the coordinated metal is a mononuclear molybdenum or molybdate species." [] synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:] synonym: "Molybdenum cofactor" RELATED [ChemIDplus:] synonym: "molybdenum cofactor" EXACT IUPAC_NAME [IUPAC:] synonym: "Moco" RELATED [SUBMITTER:] synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:] xref: ChemIDplus:73508-07-3 "CAS Registry Number" is_a: CHEBI:35202 is_a: CHEBI:25372 [Term] id: CHEBI:60102 name: sulfurated eukaryotic molybdenum cofactor(2-) def: "MoCo in eukaryotic xanthine oxidase." [] synonym: "{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(hydroxy)oxo(thioxo)molybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11MoN5O8PS3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-5/t2-,3+,9-;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIQYCPXIZLGKQT-BKZHXLINSA-I" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19675644 "PubMed citation" is_a: CHEBI:21437 [Term] id: CHEBI:60215 name: W-molybdopterin cofactor def: "A molybdopterin cofactor in which the coordinated metal is a mononuclear tungsten or tungstate species." [] synonym: "W-molybdopterin cofactors" RELATED [ChEBI:] is_a: CHEBI:35233 is_a: CHEBI:25372 [Term] id: CHEBI:30402 name: bis(molybdopterin)tungsten cofactor alt_id: CHEBI:22137 alt_id: CHEBI:30401 alt_id: CHEBI:30400 def: "A W-molybdopterin cofactor that has formula C20H20N10O12MgP2S4W." [] synonym: "W(Dtpp-mP)2Mg" RELATED [ChEBI:] synonym: "tungstopterin" RELATED [UniProt:] synonym: "W-molybdopterin cofactor" RELATED [ChEBI:] synonym: "TUNGSTOPTERIN" RELATED [PDBeChem:] synonym: "TUNGSTOPTERIN COFACTOR" RELATED [PDBeChem:] synonym: "C20H20N10O12MgP2S4W" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=TXTOFHXWJBZWPO-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: PDBeChem:PTT "PDBeChem" xref: PDBeChem:PTE "PDBeChem" is_a: CHEBI:60215 [Term] id: CHEBI:64112 name: abacavir monophosphate def: "The organic phosphate that is the 5'-monophosphate of abacavir." [] synonym: "abacavir phosphate" RELATED [ChEBI:] synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "abacavir 5'-phosphate" RELATED [ChEBI:] synonym: "abacavir 5'-monophosphate" RELATED [ChEBI:] synonym: "C14H19N6O4P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQBOXVWMECPEJS-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8357356 "Reaxys Registry Number" xref: ChEMBL:421831 "ChEMBL COMPOUND" xref: CiteXplore:16513094 "PubMed citation" is_a: CHEBI:38001 relationship: has_functional_parent CHEBI:421707 is_a: CHEBI:25703 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64116 name: carbovir monophosphate def: "The organic phosphate that is the 5'-monophosphate of (-)-carbovir." [] synonym: "(-)-carbovir 5'-monophosphate" RELATED [ChEBI:] synonym: "carbovir phosphate" RELATED [ChEBI:] synonym: "(-)-carbovir phosphate" RELATED [ChEBI:] synonym: "carbovir 5'-monophosphate" RELATED [ChEBI:] synonym: "[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbovir 5'-phosphate" RELATED [ChEBI:] synonym: "(-)-carbovir monophosphate" RELATED [ChEBI:] synonym: "(-)-carbovir 5'-phosphate" RELATED [ChEBI:] synonym: "C11H14N5O5P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJDRNVIJFVCXOM-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11339272 "PubMed citation" xref: Reaxys:129895-88-1 "CAS Registry Number" xref: CiteXplore:1383219 "PubMed citation" xref: CiteXplore:14518039 "PubMed citation" xref: CiteXplore:12176989 "PubMed citation" is_a: CHEBI:25703 relationship: has_functional_parent CHEBI:421843 [Term] id: CHEBI:64618 name: phosphagen def: "Any of a group of guanidine or amidine phosphates that function as storage depots for high-energy phosphate in muscle with the purpose of regenerating ATP from ADP during muscular contraction." [] xref: Wikipedia:Phosphagen "Wikipedia" is_a: CHEBI:51143 is_a: CHEBI:25703 [Term] id: CHEBI:29920 name: phosphoramidate alt_id: CHEBI:14826 alt_id: CHEBI:26074 def: "A phosphoric acid derivative that has formula H2NO3P." [] synonym: "phosphoramidic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "amidophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "amidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[P(NH2)O3](2-)" RELATED [IUPAC:] synonym: "phosphoric amide" RELATED [ChEBI:] synonym: "H2NO3P" RELATED FORMULA [ChEBI:] synonym: "NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMHPRAIXMAOOB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22638-09-1 "CAS Registry Number" xref: ChEBI:C02306 "KEGG COMPOUND" is_a: CHEBI:26079 relationship: is_conjugate_base_of CHEBI:15907 [Term] id: CHEBI:29269 name: selenophosphoric acid def: "A phosphoric acid derivative that has formula H3O3PSe." [] synonym: "trihydroxidoselenidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "[P(OH)3Se]" RELATED [IUPAC:] synonym: "selenophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3PSe" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(O)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26079 relationship: is_conjugate_acid_of CHEBI:58618 [Term] id: CHEBI:26020 name: phosphate def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] synonym: "phosphates" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphates" RELATED [ChEBI:] is_a: CHEBI:26079 [Term] id: CHEBI:26197 name: polyphosphates is_a: CHEBI:26020 [Term] id: CHEBI:26641 name: selenophosphates is_a: CHEBI:26020 [Term] id: CHEBI:27122 name: trimetaphosphate is_a: CHEBI:26020 [Term] id: CHEBI:37511 name: thiophosphate is_a: CHEBI:26020 [Term] id: CHEBI:2636 name: amifostine def: "A thiophosphate that has formula C5H15N2O3PS." [] synonym: "amifostine" RELATED INN [ChemIDplus:] synonym: "amifostina" RELATED INN [ChEBI:] synonym: "Ethyol" RELATED BRAND_NAME [DrugBank:] synonym: "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "amifostinum" RELATED INN [ChEBI:] synonym: "WR-1065" RELATED [DrugBank:] synonym: "Amifostine" EXACT [KEGG COMPOUND:] synonym: "C5H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCSP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3892824 "Patent" xref: Wikipedia:Amifostine "Wikipedia" xref: ChemIDplus:20537-88-6 "CAS Registry Number" xref: KEGG COMPOUND:C06819 "KEGG COMPOUND" xref: DrugBank:DB01143 "DrugBank" xref: Beilstein:2088122 "Beilstein Registry Number" xref: ChEMBL:212480 "ChEMBL COMPOUND" relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50267 is_a: CHEBI:37511 [Term] id: CHEBI:37853 name: phosphate salt synonym: "Phosphatsalz" RELATED [ChEBI:] synonym: "phosphate salt" EXACT [ChEBI:] synonym: "phosphate salts" RELATED [ChEBI:] synonym: "Phosphatsalze" RELATED [ChEBI:] is_a: CHEBI:26020 [Term] id: CHEBI:7799 name: oseltamivir phosphate def: "A phosphate salt that has formula C16H28N2O4.H3O4P." [] synonym: "Tamiflu" RELATED BRAND_NAME [DrugBank:] synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oseltamivir phosphate" EXACT [KEGG COMPOUND:] synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:] synonym: "(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:] synonym: "C16H28N2O4.H3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H31N2O8P" RELATED FORMULA [ChEBI:] synonym: "OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGZUMBJQJWIWGJ-ONAKXNSWSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00198 "DrugBank" xref: ChEMBL:774291 "ChEMBL COMPOUND" xref: KEGG DRUG:D00900 "KEGG DRUG" xref: Beilstein:8101020 "Beilstein Registry Number" xref: KEGG COMPOUND:C08093 "KEGG COMPOUND" xref: ChemIDplus:204255-11-8 "CAS Registry Number" is_a: CHEBI:37853 relationship: has_part CHEBI:7798 [Term] id: CHEBI:48497 name: imidodiphosphate synonym: "imidodiphosphates" RELATED [ChEBI:] is_a: CHEBI:26020 relationship: has_functional_parent CHEBI:39873 [Term] id: CHEBI:46456 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:48497 [Term] id: CHEBI:42699 name: fluoridophosphate alt_id: CHEBI:42693 alt_id: CHEBI:30209 def: "A fluorine molecular entity that has formula FO3P." [] synonym: "FLUORO-PHOSPHITE ION" RELATED [PDBeChem:] synonym: "phosphorofluoridate" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[PFO3](2-)" RELATED [ChEBI:] synonym: "Fluorophosphate" RELATED [ChemIDplus:] synonym: "FO3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWYMPOCYEZONEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:FPO "PDBeChem" xref: ChemIDplus:15181-43-8 "CAS Registry Number" xref: Gmelin:49410 "Gmelin Registry Number" is_a: CHEBI:26079 is_a: CHEBI:24062 [Term] id: CHEBI:30210 name: fluorophosphoric acid def: "A fluorine molecular entity that has formula H2FO3P." [] synonym: "H2PFO3" RELATED [IUPAC:] synonym: "[PFO(OH)2]" RELATED [ChEBI:] synonym: "phosphorofluoridic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Monofluorophosphoric acid" RELATED [ChemIDplus:] synonym: "H2FO3P" RELATED FORMULA [ChEBI:] synonym: "OP(O)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DWYMPOCYEZONEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100863 "Gmelin Registry Number" xref: ChEMBL:782590 "ChEMBL COMPOUND" xref: ChemIDplus:13537-32-1 "CAS Registry Number" is_a: CHEBI:24062 is_a: CHEBI:26079 [Term] id: CHEBI:37734 name: phosphoric ester alt_id: CHEBI:26019 is_a: CHEBI:26079 is_a: CHEBI:35701 [Term] id: CHEBI:60284 name: phosphorodiamidate ester def: "A phosphoric ester (phosphate) that has two OH groups replaced by NR2 groups." [] is_a: CHEBI:37734 [Term] id: CHEBI:60282 name: alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate def: "A phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino." [] synonym: "5'-O-{[(5S)-5-acetamido-5-carboxypentylamino](morpholin-4-yl)phosphoryl}-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39N8O9P" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39N8O9P/c1-15(33)29-16(24(36)37)6-4-5-7-28-42(38,31-8-10-39-11-9-31)40-12-17-19(34)20(35)23(41-17)32-14-27-18-21(30(2)3)25-13-26-22(18)32/h13-14,16-17,19-20,23,34-35H,4-12H2,1-3H3,(H,28,38)(H,29,33)(H,36,37)/t16-,17+,19+,20+,23+,42?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFXICWHONZATJD-WECBVBOJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" is_a: CHEBI:60284 is_a: CHEBI:22260 [Term] id: CHEBI:27577 name: phosphoramidate ester alt_id: CHEBI:8144 alt_id: CHEBI:37718 alt_id: CHEBI:26050 def: "A phosphoric ester (phosphate) that has an NR2 instead of an OH group." [] synonym: "phosphoramidate esters" RELATED [ChEBI:] synonym: "Phosphoamide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01976 "KEGG COMPOUND" is_a: CHEBI:17102 is_a: CHEBI:37734 [Term] id: CHEBI:38680 name: fenamiphos def: "An organophosphate nematicide that has formula C13H22NO3PS." [] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" RELATED [IUPAC:] synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" RELATED [ChemIDplus:] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "Nemacur" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "phenamiphos" RELATED [ChemIDplus:] synonym: "methaphenamiphos" RELATED [ChemIDplus:] synonym: "C13H22NO3PS" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCJPOPBZHLUFHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22224-92-6 "CAS Registry Number" xref: ChEMBL:836889 "ChEMBL COMPOUND" xref: ChemIDplus:22224-92-6 "CAS Registry Number" xref: Beilstein:4752893 "Beilstein Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:27577 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 relationship: has_functional_parent CHEBI:38681 is_a: CHEBI:25708 is_a: CHEBI:39094 [Term] id: CHEBI:38864 name: propetamphos def: "A phosphoramidate ester that has formula C10H20NO4PS." [] synonym: "(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" RELATED [ChEBI:] synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "C10H20NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZNDWPRGXNILMS-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1316238 "ChEMBL COMPOUND" xref: Beilstein:1979853 "Beilstein Registry Number" xref: ChemIDplus:31218-83-4 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:27577 is_a: CHEBI:25708 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:38868 [Term] id: CHEBI:38947 name: dithiodiphosphoric acid def: "A phosphoric acid derivative that has formula H4O5P2S2." [] synonym: "dithiodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(thiopyrophosphoric acid)" RELATED [ChemIDplus:] synonym: "H4O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "OP(O)(=S)OP(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CIFZCCWGXMYJEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36558-41-5 "CAS Registry Number" is_a: CHEBI:26079 relationship: has_role CHEBI:22587 [Term] id: CHEBI:64331 name: phosphoroselenoic acid def: "A phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH." [] synonym: "phosphoroselenoic O,O,Se-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "selenophosphate, neutral charge" RELATED [ChEBI:] synonym: "Selenophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "H3O3PSe" RELATED FORMULA [ChEBI:] synonym: "OP(O)([SeH])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05172 "KEGG COMPOUND" is_a: CHEBI:26079 [Term] id: CHEBI:37588 name: phosphonic acid derivative synonym: "phosphonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:36359 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:26066 name: phosphonate synonym: "phosphonates" RELATED [ChEBI:] is_a: CHEBI:37588 [Term] id: CHEBI:37592 name: organic phosphonate alt_id: CHEBI:25709 alt_id: CHEBI:37591 synonym: "organic phosphonates" RELATED [ChEBI:] is_a: CHEBI:25710 is_a: CHEBI:26066 [Term] id: CHEBI:34733 name: EPN def: "A phosphonic ester that has formula C14H14NO4PS." [] synonym: "O-ethyl O-(4-nitrophenyl)phenylphosphonothioate" RELATED [NIST Chemistry WebBook:] synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl p-nitrophenyl benzenethionophosphonate" RELATED [ChemIDplus:] synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" RELATED [KEGG COMPOUND:] synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" RELATED [ChemIDplus:] synonym: "EPN" EXACT [KEGG COMPOUND:] synonym: "C14H14NO4PS" RELATED FORMULA [ChEBI:] synonym: "C14H14NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIGRXSNSLVJMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2542580 "Beilstein Registry Number" xref: KEGG COMPOUND:2104-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C14434 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2104-64-5 "CAS Registry Number" xref: ChemIDplus:2104-64-5 "CAS Registry Number" is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: has_role CHEBI:38462 relationship: has_role CHEBI:22153 relationship: has_role CHEBI:33286 is_a: CHEBI:25715 [Term] id: CHEBI:10586 name: 3-carboxyphenyl phenylacetamidomethylphosphonate def: "An organic 3-carboxyphenyl phosphonate monoester." [] synonym: "m-Carboxyphenyl phenylacetamidomethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "m-Cppamp" RELATED [ChemIDplus:] synonym: "3-[(hydroxy{[(phenylacetyl)amino]methyl}phosphoryl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxyphenyl phenylacetamidomethylphosphonate" EXACT [ChemIDplus:] synonym: "C16H16NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNMYMXNEUQFAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:125319-03-1 "CAS Registry Number" xref: KEGG COMPOUND:C04684 "KEGG COMPOUND" is_a: CHEBI:37735 is_a: CHEBI:37592 relationship: has_role CHEBI:35625 [Term] id: CHEBI:32353 name: ethyl 4-nitrophenyl ethylphosphonate is_a: CHEBI:37735 is_a: CHEBI:37592 [Term] id: CHEBI:38692 name: fosthiazate def: "A phosphonic ester that has formula C9H18NO3PS2." [] synonym: "S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" RELATED [IUPAC:] synonym: "Nemathorin" RELATED [ChemIDplus:] synonym: "(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate" RELATED [ChemIDplus:] synonym: "O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)N1CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUFVKSUJRWYZQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1346228 "ChEMBL COMPOUND" xref: ChemIDplus:98886-44-3 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25491 is_a: CHEBI:37735 is_a: CHEBI:37592 is_a: CHEBI:25715 [Term] id: CHEBI:6009 name: isofenphos def: "A phosphonic ester that has formula C15H24NO4PS." [] synonym: "2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate" RELATED [ChemIDplus:] synonym: "propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoate" RELATED [IUPAC:] synonym: "isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "isophenphos" RELATED [ChemIDplus:] synonym: "Isofenphos" EXACT [KEGG COMPOUND:] synonym: "isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate" RELATED [IUPAC:] synonym: "Oftanol" RELATED [ChemIDplus:] synonym: "C15H24NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=HOQADATXFBOEGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25311-71-1 "CAS Registry Number" xref: KEGG COMPOUND:25311-71-1 "CAS Registry Number" xref: NIST Chemistry WebBook:25311-71-1 "CAS Registry Number" xref: ChEMBL:1322913 "ChEMBL COMPOUND" xref: Beilstein:2949615 "Beilstein Registry Number" xref: KEGG COMPOUND:C11002 "KEGG COMPOUND" relationship: has_role CHEBI:38462 is_a: CHEBI:25715 relationship: has_role CHEBI:33286 is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: has_functional_parent CHEBI:38703 [Term] id: CHEBI:38704 name: isocarbophos def: "A phosphonic ester that has formula C11H16NO4PS." [] synonym: "propan-2-yl 2-{[amino(methoxy)phosphorothioyl]oxy}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate" RELATED [ChemIDplus:] synonym: "O-Methylphosphoramidothioate, O-ester with isopropyl salicylate" RELATED [ChemIDplus:] synonym: "isopropyl O-(methoxyaminothiophosphoryl)salicylate" RELATED [ChEBI:] synonym: "C11H16NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFVOXLJXJBQDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24353-61-5 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:33289 relationship: has_functional_parent CHEBI:38703 [Term] id: CHEBI:6908 name: trichlorfon def: "A phosphonic ester that has formula C4H8Cl3O4P." [] synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" RELATED [ChemIDplus:] synonym: "Methyl chlorophos" RELATED [ChemIDplus:] synonym: "Metrifonate" RELATED [KEGG COMPOUND:] synonym: "Trichlorfon" EXACT [KEGG COMPOUND:] synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophos" RELATED [ChemIDplus:] synonym: "(+-)-Trichlorfon" RELATED [ChemIDplus:] synonym: "C4H8Cl3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFACJZMKEDPNKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:377372 "ChEMBL COMPOUND" xref: KEGG COMPOUND:52-68-6 "CAS Registry Number" xref: Beilstein:1709434 "Beilstein Registry Number" xref: KEGG COMPOUND:C07971 "KEGG COMPOUND" xref: ChemIDplus:52-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:52-68-6 "CAS Registry Number" relationship: has_role CHEBI:38462 is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:35443 is_a: CHEBI:25705 [Term] id: CHEBI:45407 name: [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:39430 is_a: CHEBI:37592 relationship: is_enantiomer_of CHEBI:45634 [Term] id: CHEBI:45634 name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:37592 is_a: CHEBI:39430 relationship: is_enantiomer_of CHEBI:45407 [Term] id: CHEBI:45068 name: 6-\{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino\}hexanoic acid def: "An organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3." [] synonym: "6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N2O8P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=WYHHVZLGTMCKOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PNF "PDBeChem" xref: CiteXplore:9826512 "PubMed citation" xref: PDB:1YEJ "PDB" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:37592 relationship: has_role CHEBI:53000 is_a: CHEBI:35716 is_a: CHEBI:25384 [Term] id: CHEBI:60983 name: alkylphosphonate alt_id: CHEBI:2591 def: "An organic phosphonate containing a C-PO(OH)2 or C-PO(OR)2 group (where R = alkyl group)." [] synonym: "alkylphosphonates" RELATED [ChEBI:] synonym: "Alkylphosphonate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06235 "KEGG COMPOUND" is_a: CHEBI:37592 [Term] id: CHEBI:61111 name: aminophosphonate def: "An organic phosphonate of formula (RO)2P(=O)-CR2-NR2; R can be H." [] synonym: "aminophosphonates" RELATED [ChEBI:] synonym: "CNO3PR6" RELATED FORMULA [ChEBI:] synonym: "[*]N([*])C([*])([*])P(=O)(O[*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:37592 is_a: CHEBI:35352 [Term] id: CHEBI:36568 name: phosphonolipid synonym: "phosphonolipids" RELATED [ChEBI:] is_a: CHEBI:18059 is_a: CHEBI:37592 [Term] id: CHEBI:36567 name: glycerophosphonolipid synonym: "glycerophosphonolipids" RELATED [ChEBI:] is_a: CHEBI:35741 is_a: CHEBI:36568 [Term] id: CHEBI:37731 name: diacylglycerol 2-aminoethylphosphonate alt_id: CHEBI:23661 alt_id: CHEBI:4482 synonym: "diacylglycerol 2-aminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36567 [Term] id: CHEBI:34085 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate) is_a: CHEBI:37731 [Term] id: CHEBI:27980 name: diacylglycerol 2-trimethylaminoethylphosphonate alt_id: CHEBI:4483 alt_id: CHEBI:23662 synonym: "diacylglycerol 2-trimethylaminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36567 [Term] id: CHEBI:34084 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate) is_a: CHEBI:27980 [Term] id: CHEBI:36695 name: phosphonosphingolipid is_a: CHEBI:36568 is_a: CHEBI:26739 [Term] id: CHEBI:36494 name: ceramide 2-aminoethylphosphonate alt_id: CHEBI:3549 alt_id: CHEBI:23068 is_a: CHEBI:36695 relationship: has_functional_parent CHEBI:15573 [Term] id: CHEBI:36495 name: ceramide 1-phosphonate is_a: CHEBI:17761 is_a: CHEBI:36695 [Term] id: CHEBI:23069 name: ceramide 2-(methylamino)ethylphosphonate relationship: has_functional_parent CHEBI:15573 is_a: CHEBI:36495 [Term] id: CHEBI:63717 name: tenofovir disoproxil def: "An organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection." [] synonym: "bis(POC)PMPA" RELATED [ChemIDplus:] synonym: "9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine" RELATED [ChemIDplus:] synonym: "bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "PMPA prodrug" RELATED [ChemIDplus:] synonym: "tenofovir bis(isopropyloxycarbonyloxymethyl) ester" RELATED [ChEBI:] synonym: "C19H30N5O10P" RELATED FORMULA [ChEBI:] synonym: "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFVZFKDSXNQEJW-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9018187 "Reaxys Registry Number" xref: Patent:WO9804569 "Patent" xref: Patent:WO5922695 "Patent" xref: ChEMBL:530522 "ChEMBL COMPOUND" xref: DrugBank:DB00300 "DrugBank" xref: ChemIDplus:201341-05-1 "CAS Registry Number" is_a: CHEBI:37592 relationship: has_functional_parent CHEBI:63625 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:17056 name: 1-carboxyvinyl carboxyphosphonate alt_id: CHEBI:11252 alt_id: CHEBI:19033 alt_id: CHEBI:617 def: "An organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents." [] synonym: "1-carboxyethenyl hydrogen carboxyphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carboxyphosphonoenolpyruvate" RELATED [KEGG COMPOUND:] synonym: "1-Carboxyvinyl carboxyphosphonate" EXACT [KEGG COMPOUND:] synonym: "C4H5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=C)OP(O)(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUFGTSGSICQBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06367 "KEGG COMPOUND" is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: is_conjugate_acid_of CHEBI:57999 [Term] id: CHEBI:37789 name: inorganic phosphonate synonym: "inorganic phosphonates" RELATED [ChEBI:] is_a: CHEBI:26066 [Term] id: CHEBI:32186 name: technetium-99 medronate is_a: CHEBI:37789 is_a: CHEBI:26865 [Term] id: CHEBI:37672 name: phosphonamide synonym: "phosphonamides" RELATED [ChEBI:] is_a: CHEBI:37588 is_a: CHEBI:33256 [Term] id: CHEBI:37735 name: phosphonic ester alt_id: CHEBI:4861 alt_id: CHEBI:26068 is_a: CHEBI:37588 is_a: CHEBI:35701 [Term] id: CHEBI:48038 name: carbohydrate phosphonate synonym: "carbohydrate phosphonates" RELATED [ChEBI:] is_a: CHEBI:37735 is_a: CHEBI:63299 [Term] id: CHEBI:40388 name: 9-\{2-deoxy-5-O-hydroxyphosphonoyl-beta-D-ribofuranosyl\}-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:48038 [Term] id: CHEBI:60633 name: tetraethyl [(3-hydroxy-2-pyridyl)amino]methanediphosphonate def: "The tetraethyl ester of [[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid" [] synonym: "tetraethyl {[(3-hydroxypyridin-2-yl)amino]methylene}bis(phosphonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "LE2400" RELATED BRAND_NAME [SUBMITTER:] synonym: "tetraethyl[(3-hydroxy-2-pyridyl)amino]methanediphosphonate" RELATED [ChEBI:] synonym: "[[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid, tetraethyl ester" RELATED [ChEBI:] synonym: "C15H27NO7P2" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27NO7P2/c1-5-20-24(18,21-6-2)15(25(19,22-7-3)23-8-4)16-13-11-9-10-12-14(13)17/h9-12,15-17H,5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCQVYBBYKGAMND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:144677-06-5 "CAS Registry Number" is_a: CHEBI:37735 [Term] id: CHEBI:48135 name: organic phosphite synonym: "organic phosphites" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:36361 is_a: CHEBI:36359 [Term] id: CHEBI:39913 name: 5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl\}-5-methyluridine is_a: CHEBI:48135 relationship: has_functional_parent CHEBI:16704 [Term] id: CHEBI:59749 name: phosphorous acid derivative def: "Any compound derived form phosphorous acid." [] synonym: "phosphorous acid derivatives" RELATED [ChEBI:] is_a: CHEBI:36359 relationship: has_functional_parent CHEBI:36361 [Term] id: CHEBI:59748 name: phosphoramidous acid def: "A derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino." [] synonym: "amidodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H4NO2P" RELATED FORMULA [ChEBI:] synonym: "NP(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXADIBFZNXBEGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59749 [Term] id: CHEBI:59751 name: phosphoramidite def: "A compound with the general formula (RO)2PNR2. Phosphoramidites can be regarded as phosphites that have an NR2 instead of an OH group, or as amides of phosphorous acid." [] synonym: "phosphoramidites" RELATED [ChEBI:] is_a: CHEBI:59749 [Term] id: CHEBI:51608 name: yakima yellow phosphoramidite def: "A fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein." [] synonym: "2',5,5',6-tetrachloro-7'-{12-[di(propan-2-yl)amino]-15-hydroxy-3-oxo-11,13-dioxa-4-aza-12-phosphapentadecyl}-4'-methyl-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H61Cl4N2O11P" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H61Cl4N2O11P/c1-26(2)54(27(3)4)66(61-21-19-55)60-20-15-13-12-14-18-53-37(56)17-16-29-22-32-42(38(52)41(29)64-45(59)47(9,10)11)62-39-28(5)40(63-44(58)46(6,7)8)36(51)25-33(39)48(32)31-24-35(50)34(49)23-30(31)43(57)65-48/h22-27,55H,12-21H2,1-11H3,(H,53,56)" RELATED InChI [ChEBI:] synonym: "InChIKey=VGBRSXHVKYAAQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:59751 [Term] id: CHEBI:48377 name: imidic acid def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH)." [] synonym: "imino acids" RELATED [IUPAC:] synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "imidic acids" RELATED [ChEBI:] synonym: "imidic acid" EXACT [ChEBI:] is_a: CHEBI:51143 is_a: CHEBI:33241 [Term] id: CHEBI:48378 name: carboximidic acid synonym: "carboximidic acids" RELATED [ChEBI:] synonym: "carboximidic acid" EXACT [ChEBI:] synonym: "carboximidic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48377 is_a: CHEBI:35352 [Term] id: CHEBI:48379 name: isourea is_a: CHEBI:48378 [Term] id: CHEBI:48376 name: carbamimidic acid def: "An isourea that has formula CH4N2O." [] synonym: "pseudourea" RELATED [ChemIDplus:] synonym: "isourea" RELATED [ChemIDplus:] synonym: "Isoharnstoff" RELATED [ChEBI:] synonym: "H2N-C(=NH)-OH" RELATED [IUPAC:] synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonamidimidic acid" RELATED [IUPAC:] synonym: "HO-C(=NH)-NH2" RELATED [IUPAC:] synonym: "carbamimic acid" RELATED [ChemIDplus:] synonym: "H2N-C(OH)=NH" RELATED [IUPAC:] synonym: "CH4N2O" RELATED FORMULA [ChEBI:] synonym: "NC(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4744-36-9 "CAS Registry Number" xref: Beilstein:773698 "Beilstein Registry Number" is_a: CHEBI:48379 relationship: is_tautomer_of CHEBI:16199 is_a: CHEBI:64708 [Term] id: CHEBI:48090 name: carbamimidoyl group synonym: "amino(imino)methyl" RELATED [IUPAC:] synonym: "C-aminocarbonimidoyl" RELATED [IUPAC:] synonym: "NH2-C(=NH)-" RELATED [IUPAC:] synonym: "-C(=NH)-NH2" RELATED [IUPAC:] synonym: "aminocarbonimidoyl" RELATED [IUPAC:] synonym: "amidino" RELATED [IUPAC:] synonym: "carbamimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N-C(=NH)-" RELATED [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48376 relationship: is_substituent_group_from CHEBI:38477 is_a: CHEBI:33249 [Term] id: CHEBI:48431 name: formimidic acid def: "A carboximidic acid that has formula CH3NO." [] synonym: "imidoformic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1918433 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30751 relationship: is_tautomer_of CHEBI:16397 is_a: CHEBI:48378 is_a: CHEBI:64708 [Term] id: CHEBI:24084 name: formimidoyl group synonym: "HC(=NH)-" RELATED [IUPAC:] synonym: "methanimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "formimidoyl" RELATED [IUPAC:] synonym: "formimidoyl group" EXACT [ChEBI:] synonym: "iminomethyl group" RELATED [ChEBI:] synonym: "CH2N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48431 is_a: CHEBI:24433 [Term] id: CHEBI:49028 name: acetimidic acid def: "A carboximidic acid that has formula C2H5NO." [] synonym: "acetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanimidic acid" RELATED [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "CC(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2231425 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_tautomer_of CHEBI:27856 is_a: CHEBI:48378 [Term] id: CHEBI:49029 name: N-hydroxyacetimidic acid def: "A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen." [] synonym: "N-hydroxyethanimidic acid" RELATED [IUPAC:] synonym: "N-hydroxyacetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "CC(O)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4361581 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:49028 relationship: is_tautomer_of CHEBI:27777 is_a: CHEBI:61398 [Term] id: CHEBI:48055 name: N-hydroxyacetimidoyl group synonym: "acetohydroximoyl" RELATED [IUPAC:] synonym: "CH3C(=N-OH)-" RELATED [IUPAC:] synonym: "N-hydroxyethanimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49029 is_a: CHEBI:24433 [Term] id: CHEBI:61398 name: carbohydroximic acid def: "A carboximidic acid having an OH or OR (R = organyl) group attached to the imide nitrogen." [] synonym: "carbohydroximic acids" RELATED [ChEBI:] synonym: "CH2NO2R" RELATED FORMULA [ChEBI:] synonym: "ON=C(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:48378 [Term] id: CHEBI:33328 name: silicon oxoacid synonym: "oxoacids of silicon" RELATED [ChEBI:] synonym: "silicon oxoacids" RELATED [ChEBI:] synonym: "silicic acids" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:46890 [Term] id: CHEBI:26675 name: silicic acid def: "A silicon oxoacid that has formula H4O4Si." [] synonym: "tetrahydroxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydroxide" RELATED [ChemIDplus:] synonym: "silanetetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[Si(OH)4]" RELATED [IUPAC:] synonym: "silicic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthokieselsaeure" RELATED [ChEBI:] synonym: "orthosilicic acid" RELATED [ChemIDplus:] synonym: "Kieselsaeure" RELATED [ChEBI:] synonym: "H4SiO4" RELATED [IUPAC:] synonym: "tetrahydroxysilane" RELATED [ChemIDplus:] synonym: "monosilicic acid" RELATED [ChemIDplus:] synonym: "H4O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMAQACBXLXPBSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2009 "Gmelin Registry Number" xref: UM-BBD:c0577 "UM-BBD compID" xref: ChemIDplus:10193-36-9 "CAS Registry Number" is_a: CHEBI:33328 relationship: is_conjugate_acid_of CHEBI:48125 [Term] id: CHEBI:29292 name: disilicic acid def: "A silicon oxoacid that has formula H6O7Si2." [] synonym: "Dikieselsaeure" RELATED [ChEBI:] synonym: "Pyrokieselsaeure" RELATED [ChEBI:] synonym: "disilicic acid" EXACT [IUPAC:] synonym: "[(HO)3SiOSi(OH)3]" RELATED [IUPAC:] synonym: "mu-oxido-bis(trihydroxidsilicon)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6Si2O7" RELATED [IUPAC:] synonym: "H6O7Si2" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDJOAYSYCXTQGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26937 "Gmelin Registry Number" is_a: CHEBI:33328 [Term] id: CHEBI:29379 name: metasilicic acid def: "A silicon oxoacid that has formula H8O10Si3." [] synonym: "metasilicic acid" EXACT [IUPAC:] synonym: "-(-Si(OH)2O-)-n" RELATED [IUPAC:] synonym: "catena-poly[dihydroxidosilicon-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "(H2SiO3)n" RELATED [IUPAC:] synonym: "H8O10Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/H8O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJBIEXVTXANGSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7699-41-4 "CAS Registry Number" is_a: CHEBI:33328 [Term] id: CHEBI:33408 name: pnictogen oxoacid synonym: "pnictogen oxoacids" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:33302 [Term] id: CHEBI:33407 name: arsenic oxoacid synonym: "oxoacids of arsenic" RELATED [ChEBI:] synonym: "arsenic oxoacids" RELATED [ChEBI:] synonym: "arsenic oxoacid" EXACT [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:22632 [Term] id: CHEBI:18231 name: arsenic acid alt_id: CHEBI:2843 alt_id: CHEBI:22631 def: "An arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom." [] synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "arsoric acid" RELATED [IUPAC:] synonym: "H3AsO4" RELATED [IUPAC:] synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsO(OH)3]" RELATED [IUPAC:] synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic acid" EXACT [IUPAC:] synonym: "Orthoarsenic acid" RELATED [KEGG COMPOUND:] synonym: "Arsenic acid" EXACT [KEGG COMPOUND:] synonym: "AsH3O4" RELATED FORMULA [ChEBI:] synonym: "H3AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2294 "Gmelin Registry Number" xref: KEGG COMPOUND:7778-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01478 "KEGG COMPOUND" xref: ChemIDplus:7778-39-4 "CAS Registry Number" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:48600 [Term] id: CHEBI:49900 name: arsenous acid alt_id: CHEBI:49899 alt_id: CHEBI:22635 def: "An arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom." [] synonym: "TRIHYDROXYARSENITE(III)" RELATED [PDBeChem:] synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "H3AsO3" RELATED [IUPAC:] synonym: "arsenous acid" EXACT [ChEBI:] synonym: "As(OH)3" RELATED [IUPAC:] synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenous acid" EXACT [IUPAC:] synonym: "[As(OH)3]" RELATED [IUPAC:] synonym: "arsorous acid" RELATED [IUPAC:] synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCPXMJHSNVMWNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TAS "PDBeChem" xref: ChEBI:C06697 "KEGG COMPOUND" xref: ChEBI:c0532 "UM-BBD compID" xref: Gmelin:1397624 "Gmelin Registry Number" xref: ChemIDplus:13464-58-9 "CAS Registry Number" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29242 [Term] id: CHEBI:29840 name: arsinic acid def: "An arsenic oxoacid that has formula H3AsO2." [] synonym: "dihydridohydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH2O(OH)]" RELATED [IUPAC:] synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsH2O2" RELATED [IUPAC:] synonym: "H3AsO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=VJWWIRSVNSXUAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29846 [Term] id: CHEBI:48765 name: dimethylarsinic acid alt_id: CHEBI:29839 alt_id: CHEBI:48764 def: "The organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups." [] synonym: "[As(CH3)2O(OH)]" RELATED [ChEBI:] synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kakodylsaeure" RELATED [ChEBI:] synonym: "Me2As(=O)OH" RELATED [IUPAC:] synonym: "CACODYLIC ACID" RELATED [PDBeChem:] synonym: "C2H7AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11379771 "PubMed citation" xref: ChEMBL:793994 "ChEMBL COMPOUND" xref: CiteXplore:21457993 "PubMed citation" xref: Wikipedia:Cacodylic_acid "Wikipedia" xref: CiteXplore:21608259 "PubMed citation" xref: CiteXplore:21342701 "PubMed citation" xref: NIST Chemistry WebBook:75-60-5 "CAS Registry Number" xref: ChemIDplus:1736965 "Beilstein Registry Number" xref: Gmelin:130562 "Gmelin Registry Number" xref: ChemIDplus:75-60-5 "CAS Registry Number" xref: PDBeChem:CAD "PDBeChem" is_a: CHEBI:33406 relationship: has_functional_parent CHEBI:29840 relationship: is_conjugate_acid_of CHEBI:16223 [Term] id: CHEBI:29844 name: arsinous acid def: "An arsenic oxoacid that has formula AsH3O." [] synonym: "HAsH2O" RELATED [IUPAC:] synonym: "arsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH2(OH)]" RELATED [IUPAC:] synonym: "H2AsOH" RELATED [NIST Chemistry WebBook:] synonym: "dihydridohydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "[H]O[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIGZDYVFLDJHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:25400-21-9 "CAS Registry Number" xref: Gmelin:719260 "Gmelin Registry Number" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29845 [Term] id: CHEBI:50017 name: arsonous acids is_a: CHEBI:33407 [Term] id: CHEBI:29847 name: arsonous acid def: "A member of the arsonous acids that has formula AsH3O2." [] synonym: "H2AsHO2" RELATED [IUPAC:] synonym: "hydridodihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH(OH)2]" RELATED [IUPAC:] synonym: "arsonous acid" EXACT [IUPAC:] synonym: "AsH3O2" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NRBZEAAIJMPAGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33410 is_a: CHEBI:50017 [Term] id: CHEBI:17826 name: methylarsonous acid alt_id: CHEBI:6866 alt_id: CHEBI:25278 def: "An arsonous acid having a methyl group attached to arsenic." [] synonym: "methylarsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methanearsonous acid" RELATED [ChemIDplus:] synonym: "MeAs(OH)2" RELATED [ChEBI:] synonym: "CH5AsO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25400-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07295 "KEGG COMPOUND" xref: ChEBI:c0772 "UM-BBD compID" relationship: has_functional_parent CHEBI:29847 relationship: is_conjugate_acid_of CHEBI:14597 is_a: CHEBI:50017 is_a: CHEBI:64708 [Term] id: CHEBI:50019 name: phenylarsonous acid def: "An arsonous acid that has formula C6H7AsO2." [] synonym: "phenylarsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenearsonous acid" RELATED [ChemIDplus:] synonym: "C6H7AsO2" RELATED FORMULA [ChEBI:] synonym: "O[As](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWAJOULDYUXQAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25400-22-0 "CAS Registry Number" xref: Beilstein:2828403 "Beilstein Registry Number" xref: Gmelin:406345 "Gmelin Registry Number" is_a: CHEBI:50017 [Term] id: CHEBI:50020 name: aminophenylarsonous acid def: "An arsonous acid comprising phenylarsonous acid having one or more amino substituents on the phenyl ring." [] synonym: "(aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:50019 is_a: CHEBI:50017 [Term] id: CHEBI:50022 name: p-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(4-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGDHRYHBCTUEPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:406439 "Gmelin Registry Number" xref: Beilstein:6093659 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:50023 name: m-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(3-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KACQPIDTGIOEQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2829711 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:50024 name: o-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(2-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMGJLIVTYDAZGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3088863 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:50955 name: arsonic acids def: "Arsonic acid and its As-hydrocarbyl derivatives." [] synonym: "arsonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33407 [Term] id: CHEBI:29850 name: arsonic acid def: "A member of the arsonic acids that has formula AsH3O3." [] synonym: "arsonic acid" EXACT [IUPAC:] synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsHO3" RELATED [IUPAC:] synonym: "[AsHO(OH)2]" RELATED [IUPAC:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2037439 "Gmelin Registry Number" is_a: CHEBI:50955 relationship: is_conjugate_acid_of CHEBI:64448 [Term] id: CHEBI:22638 name: organoarsonic acid relationship: has_functional_parent CHEBI:29850 is_a: CHEBI:33406 [Term] id: CHEBI:29852 name: methylarsonic acid alt_id: CHEBI:6865 alt_id: CHEBI:25221 def: "An arsonic acid that has formula CH5AsO3." [] synonym: "methanearsonic acid" RELATED [ChemIDplus:] synonym: "monomethylarsonic acid" RELATED [ChemIDplus:] synonym: "Methylarsonic acid" EXACT [KEGG COMPOUND:] synonym: "MeAsO(OH)2" RELATED [IUPAC:] synonym: "methylarsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH5AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1739373 "Beilstein Registry Number" xref: Gmelin:1316748 "Gmelin Registry Number" xref: ChemIDplus:124-58-3 "CAS Registry Number" xref: ChEMBL:1222078 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07294 "KEGG COMPOUND" xref: KEGG COMPOUND:124-58-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:33409 is_a: CHEBI:50955 is_a: CHEBI:64708 is_a: CHEBI:22638 [Term] id: CHEBI:49477 name: arsanilic acid alt_id: CHEBI:29859 alt_id: CHEBI:49476 def: "An organoarsonic acid that has formula C6H8AsNO3." [] synonym: "(p-aminophenyl)arsonic acid" RELATED [ChEBI:] synonym: "4-arsanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "atoxylic acid" RELATED [ChemIDplus:] synonym: "arsanilic acid" EXACT [NIST Chemistry WebBook:] synonym: "p-arsanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Aminophenylarsonsaeure" RELATED [ChEBI:] synonym: "Arsanilsaeure" RELATED [ChEBI:] synonym: "4-aminobenzenearsonic acid" RELATED [ChemIDplus:] synonym: "(4-aminophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-AMINOPHENYLARSONIC ACID" RELATED [PDBeChem:] synonym: "C6H8AsNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:358234 "ChEMBL COMPOUND" xref: Gmelin:406354 "Gmelin Registry Number" xref: ChemIDplus:98-50-0 "CAS Registry Number" xref: ChemIDplus:1102334 "Beilstein Registry Number" xref: NIST Chemistry WebBook:98-50-0 "CAS Registry Number" xref: PDBeChem:ASR "PDBeChem" is_a: CHEBI:22638 relationship: is_conjugate_acid_of CHEBI:36048 [Term] id: CHEBI:28506 name: arsonoacetic acid alt_id: CHEBI:22639 alt_id: CHEBI:2847 def: "An organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group." [] synonym: "(carboxymethyl)arsonic acid" RELATED [ChemIDplus:] synonym: "arsonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsonoacetate" RELATED [KEGG COMPOUND:] synonym: "C2H5AsO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYRQHPXBLWQRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7711909 "PubMed citation" xref: Reaxys:1764356 "Reaxys Registry Number" xref: Beilstein:1764356 "Beilstein Registry Number" xref: ChemIDplus:107-38-0 "CAS Registry Number" xref: ChEBI:c0524 "UM-BBD compID" xref: KEGG COMPOUND:107-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C06550 "KEGG COMPOUND" is_a: CHEBI:22638 relationship: is_conjugate_acid_of CHEBI:63474 is_a: CHEBI:25384 [Term] id: CHEBI:29851 name: phenylarsonic acid def: "An arsonic acid that has formula C6H7AsO3." [] synonym: "benzenearsonic acid" RELATED [NIST Chemistry WebBook:] synonym: "phenylarsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PhAsO(OH)2" RELATED [IUPAC:] synonym: "monophenylarsonic acid" RELATED [ChemIDplus:] synonym: "C6H7AsO3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVKZSFMYNWRPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:98-05-5 "CAS Registry Number" xref: ChemIDplus:2935741 "Beilstein Registry Number" xref: Gmelin:131185 "Gmelin Registry Number" xref: ChemIDplus:98-05-5 "CAS Registry Number" xref: ChEMBL:411435 "ChEMBL COMPOUND" is_a: CHEBI:22638 is_a: CHEBI:50955 relationship: is_conjugate_acid_of CHEBI:64449 [Term] id: CHEBI:35817 name: roxarsone def: "An organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl." [] synonym: "roxarson" RELATED INN [ChemIDplus:] synonym: "4-hydroxy-3-nitrobenzenearsonic acid" RELATED [ChEBI:] synonym: "roxarsonum" RELATED INN [ChemIDplus:] synonym: "(4-hydroxy-3-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-4-hydroxybenzenearsonic acid" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-nitrophenylarsonic acid" RELATED [ChEBI:] synonym: "2-nitro-1-hydroxybenzene-4-arsonic acid" RELATED [ChemIDplus:] synonym: "Ren-O-Sal" RELATED BRAND_NAME [ChemIDplus:] synonym: "3-Nitro" RELATED BRAND_NAME [ChEBI:] synonym: "roxarsone" RELATED INN [ChemIDplus:] synonym: "3-nitro-4-hydroxyphenylarsonic acid" RELATED [ChemIDplus:] synonym: "NSC-2101" RELATED [ChemIDplus:] synonym: "C6H6AsNO6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVJITFPVVRMHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-19-7 "CAS Registry Number" xref: Patent:GB226255 "Patent" xref: ChemIDplus:1976533 "Beilstein Registry Number" xref: CiteXplore:12731832 "PubMed citation" xref: ChEMBL:845038 "ChEMBL COMPOUND" xref: CiteXplore:21388897 "PubMed citation" xref: Reaxys:1976533 "Reaxys Registry Number" xref: Gmelin:1221211 "Gmelin Registry Number" xref: CiteXplore:12731831 "PubMed citation" xref: Patent:DE224953 "Patent" xref: CiteXplore:18414637 "PubMed citation" xref: CiteXplore:12724787 "PubMed citation" relationship: has_functional_parent CHEBI:29851 relationship: has_role CHEBI:35818 is_a: CHEBI:22638 is_a: CHEBI:35716 is_a: CHEBI:33853 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:33286 [Term] id: CHEBI:62629 name: nitarsone def: "An organoarsonic acid where the organyl group is 4-nitrophenyl." [] synonym: "4-O2C6H4AsO3H2" RELATED [ChEBI:] synonym: "nitarsone" RELATED INN [ChemIDplus:] synonym: "4-nitrophenylarsonic acid" RELATED [ChemIDplus:] synonym: "p-nitrophenylarsonic acid" RELATED [ChemIDplus:] synonym: "4-nitrobenzenearsonic acid" RELATED [ChemIDplus:] synonym: "nitarsonum" RELATED INN [ChemIDplus:] synonym: "p-nitrobenzenearsonic acid" RELATED [ChemIDplus:] synonym: "(4-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nitarson" RELATED INN [ChemIDplus:] synonym: "(p-nitrophenyl)arsonic acid" RELATED [ChEBI:] synonym: "Histostat" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C6H6AsNO5" RELATED FORMULA [ChEBI:] synonym: "O[As](O)(=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUFQLXAIUOWML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:98-72-6 "CAS Registry Number" xref: CiteXplore:16550417 "PubMed citation" xref: KEGG DRUG:98-72-6 "CAS Registry Number" xref: CiteXplore:21388897 "PubMed citation" xref: Reaxys:2939908 "Reaxys Registry Number" xref: ChEMBL:1202090 "ChEMBL COMPOUND" xref: KEGG DRUG:D05175 "KEGG DRUG" xref: CiteXplore:4674928 "PubMed citation" xref: Patent:US2653160 "Patent" is_a: CHEBI:35716 is_a: CHEBI:22638 relationship: has_functional_parent CHEBI:29851 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:33286 [Term] id: CHEBI:29848 name: arsonoyl group synonym: ">AsH(O)" RELATED [IUPAC:] synonym: "arsonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29850 is_a: CHEBI:33246 [Term] id: CHEBI:33455 name: nitrogen oxoacid synonym: "oxoacids of nitrogen" RELATED [ChEBI:] synonym: "nitrogen oxoacids" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:51143 [Term] id: CHEBI:48107 name: nitric acid alt_id: CHEBI:25545 alt_id: CHEBI:7580 def: "A nitrogen oxoacid that has formula HNO3." [] synonym: "HONO2" RELATED [NIST Chemistry WebBook:] synonym: "azotic acid" RELATED [ChemIDplus:] synonym: "hydrogen nitrate" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "Salpetersaeure" RELATED [ChemIDplus:] synonym: "acide nitrique" RELATED [ChemIDplus:] synonym: "HNO3" RELATED [IUPAC:] synonym: "[NO2(OH)]" RELATED [IUPAC:] synonym: "acide azotique" RELATED [ChEBI:] synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrate" RELATED [KEGG COMPOUND:] synonym: "Nitric acid" EXACT [KEGG COMPOUND:] synonym: "HNO3" RELATED FORMULA [ChEBI:] synonym: "HNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:404304 "ChEMBL COMPOUND" xref: KEGG DRUG:D02313 "KEGG DRUG" xref: Gmelin:1576 "Gmelin Registry Number" xref: ChemIDplus:7697-37-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7697-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C00244 "KEGG COMPOUND" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:17632 [Term] id: CHEBI:29794 name: nitrooxy group synonym: "nitrooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-O-NO2" RELATED [IUPAC:] synonym: "O2N-O-" RELATED [IUPAC:] synonym: "-ONO2" RELATED [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48107 is_a: CHEBI:33246 is_a: CHEBI:51144 [Term] id: CHEBI:51081 name: nitrates alt_id: CHEBI:25544 relationship: has_functional_parent CHEBI:48107 is_a: CHEBI:51143 [Term] id: CHEBI:51080 name: nitrate ester synonym: "nitrate esters" RELATED [ChEBI:] is_a: CHEBI:51081 is_a: CHEBI:35352 [Term] id: CHEBI:6061 name: isosorbide dinitrate def: "A glucitol derivative that has formula C6H8N2O8." [] synonym: "Isosorbide 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "Isordil" RELATED BRAND_NAME [DrugBank:] synonym: "Nitrosorbide" RELATED BRAND_NAME [DrugBank:] synonym: "1,4:3,6-Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "Sorbide nitrate" RELATED [DrugBank:] synonym: "Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "Sorbidnitrate" RELATED [DrugBank:] synonym: "Dinitroisosorbide" RELATED [ChemIDplus:] synonym: "1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Carvasin" RELATED BRAND_NAME [DrugBank:] synonym: "Sorbidilat" RELATED BRAND_NAME [DrugBank:] synonym: "dinitrato de isosorbida" RELATED INN [ChemIDplus:] synonym: "Isosorbide dinitrate" EXACT [KEGG COMPOUND:] synonym: "isosorbidi dinitras" RELATED INN [ChemIDplus:] synonym: "isosorbide dinitrate" RELATED INN [ChemIDplus:] synonym: "D-Isosorbide dinitrate" RELATED [ChemIDplus:] synonym: "Dinitrosorbide" RELATED [ChemIDplus:] synonym: "Cedocard Retard" RELATED BRAND_NAME [DrugBank:] synonym: "dinitrate d'isosorbide" RELATED INN [ChemIDplus:] synonym: "Isoket" RELATED BRAND_NAME [DrugBank:] synonym: "Flindix" RELATED BRAND_NAME [DrugBank:] synonym: "Isorbid" RELATED BRAND_NAME [DrugBank:] synonym: "C6H8N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-33-2 "CAS Registry Number" xref: KEGG COMPOUND:C07456 "KEGG COMPOUND" xref: DrugBank:DB00883 "DrugBank" xref: Beilstein:88225 "Beilstein Registry Number" xref: ChEMBL:100556 "ChEMBL COMPOUND" xref: KEGG DRUG:D00516 "KEGG DRUG" relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50566 is_a: CHEBI:51080 is_a: CHEBI:63433 [Term] id: CHEBI:6062 name: isosorbide mononitrate def: "A glucitol derivative that has formula C6H9NO6." [] synonym: "Monocord" RELATED BRAND_NAME [DrugBank:] synonym: "Monodur Durules" RELATED BRAND_NAME [DrugBank:] synonym: "Ismo" RELATED BRAND_NAME [DrugBank:] synonym: "Monopront" RELATED BRAND_NAME [DrugBank:] synonym: "Nitramin" RELATED BRAND_NAME [DrugBank:] synonym: "1,4:3,6-dianhydro-5-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Promocard" RELATED BRAND_NAME [DrugBank:] synonym: "Monocedocard" RELATED BRAND_NAME [DrugBank:] synonym: "Mono Corax" RELATED BRAND_NAME [DrugBank:] synonym: "Orasorbil" RELATED BRAND_NAME [DrugBank:] synonym: "Corangin" RELATED BRAND_NAME [DrugBank:] synonym: "Elantan" RELATED BRAND_NAME [DrugBank:] synonym: "Monosorb XL 60" RELATED BRAND_NAME [DrugBank:] synonym: "Monoket" RELATED BRAND_NAME [DrugBank:] synonym: "Medocor" RELATED BRAND_NAME [DrugBank:] synonym: "Monicor" RELATED BRAND_NAME [DrugBank:] synonym: "Sorbimon" RELATED BRAND_NAME [DrugBank:] synonym: "isosorbide mononitrate" RELATED INN [ChemIDplus:] synonym: "Pertil" RELATED BRAND_NAME [DrugBank:] synonym: "Uniket" RELATED BRAND_NAME [DrugBank:] synonym: "isosorbidi mononitras" RELATED INN [ChemIDplus:] synonym: "Ismexin" RELATED BRAND_NAME [DrugBank:] synonym: "Monolong" RELATED BRAND_NAME [DrugBank:] synonym: "Monomax" RELATED BRAND_NAME [ChEBI:] synonym: "Sigacora" RELATED BRAND_NAME [DrugBank:] synonym: "Vasdilat" RELATED BRAND_NAME [DrugBank:] synonym: "mononitrato de isosorbida" RELATED INN [ChemIDplus:] synonym: "Ismox" RELATED BRAND_NAME [DrugBank:] synonym: "Mononit" RELATED BRAND_NAME [DrugBank:] synonym: "Imdur" RELATED BRAND_NAME [DrugBank:] synonym: "Imtrate" RELATED BRAND_NAME [DrugBank:] synonym: "Monosordil" RELATED BRAND_NAME [DrugBank:] synonym: "Duride" RELATED BRAND_NAME [DrugBank:] synonym: "Olicard" RELATED BRAND_NAME [DrugBank:] synonym: "Turimonit" RELATED BRAND_NAME [DrugBank:] synonym: "Monosorbitrate" RELATED [DrugBank:] synonym: "Isosorbide mononitrate" EXACT [KEGG COMPOUND:] synonym: "mononitrate d'isosorbide" RELATED INN [ChemIDplus:] synonym: "C6H9NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00630 "KEGG DRUG" xref: ChEMBL:363453 "ChEMBL COMPOUND" xref: Beilstein:5851319 "Beilstein Registry Number" xref: ChemIDplus:16051-77-7 "CAS Registry Number" xref: DrugBank:DB01020 "DrugBank" relationship: has_role CHEBI:50566 relationship: has_role CHEBI:35620 is_a: CHEBI:51080 is_a: CHEBI:63433 [Term] id: CHEBI:25878 name: pentaerythritol nitrate is_a: CHEBI:51080 [Term] id: CHEBI:25877 name: pentaerythritol dinitrate is_a: CHEBI:25878 [Term] id: CHEBI:25879 name: pentaerythritol tetranitrate def: "A pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex." [] synonym: "PENT" RELATED [ChemIDplus:] synonym: "corpent" RELATED [ChemIDplus:] synonym: "TEN" RELATED [ChemIDplus:] synonym: "pentaerithrityli tetranitras" RELATED INN [ChemIDplus:] synonym: "tetranitropentaerythritol" RELATED [NIST Chemistry WebBook:] synonym: "PETN" RELATED [ChemIDplus:] synonym: "nitropenta" RELATED [ChemIDplus:] synonym: "tetranitrato de pentaeritritilo" RELATED INN [ChemIDplus:] synonym: "2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate ester" RELATED [ChemIDplus:] synonym: "penthrite" RELATED [ChemIDplus:] synonym: "3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate" RELATED [IUPAC:] synonym: "nitropentaerythrite" RELATED [ChemIDplus:] synonym: "neopentanetetrayl nitrate" RELATED [ChemIDplus:] synonym: "tetranitrate de pentaerithrityle" RELATED INN [ChemIDplus:] synonym: "2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate" RELATED [ChemIDplus:] synonym: "2,2-bis(hydroxymethyl)-1,3-propanediol tetranitrate" RELATED [NIST Chemistry WebBook:] synonym: "nitropentaerythritol" RELATED [ChemIDplus:] synonym: "pentaerythritylium tetranitricum" RELATED [ChemIDplus:] synonym: "pentaerithrityl tetranitrate" RELATED INN [KEGG DRUG:] synonym: "1,3-dinitrato-2,2-bis(nitratomethyl)propane" RELATED [ChemIDplus:] synonym: "C5H8N4O12" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZRXHJWUDPFEEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:579621 "ChEMBL COMPOUND" xref: KEGG DRUG:78-11-5 "CAS Registry Number" xref: Wikipedia:Pentaerythritol_tetranitrate "Wikipedia" xref: ChemIDplus:78-11-5 "CAS Registry Number" xref: NIST Chemistry WebBook:78-11-5 "CAS Registry Number" xref: KEGG DRUG:D01721 "KEGG DRUG" xref: Reaxys:1716886 "Reaxys Registry Number" is_a: CHEBI:25878 relationship: has_role CHEBI:63490 relationship: has_role CHEBI:35620 [Term] id: CHEBI:25880 name: pentaerythritol trinitrate is_a: CHEBI:25878 [Term] id: CHEBI:60072 name: erythrityl tetranitrate def: "Erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat." [] synonym: "tetranitrate d'eritrityle" RELATED INN [ChemIDplus:] synonym: "tetranitrato de eritritilo" RELATED INN [ChemIDplus:] synonym: "erythrol tetranitrate" RELATED [ChemIDplus:] synonym: "(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate" RELATED [ChEBI:] synonym: "eritrityli tetranitras" RELATED INN [ChemIDplus:] synonym: "eritrityl tetranitrate" RELATED INN [KEGG DRUG:] synonym: "(2R*,3S*)-3,4-bis(nitrooxy)butane-1,2-diyl dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-erythritol tetranitrate" RELATED [DrugBank:] synonym: "erythritol tetranitrate" RELATED [ChemIDplus:] synonym: "tetranitrin" RELATED [ChemIDplus:] synonym: "1,2,3,4-butanetetralyl tetranitrate" RELATED [ChemIDplus:] synonym: "tetranitrol" RELATED [ChemIDplus:] synonym: "ETN" RELATED [ChEBI:] synonym: "C4H6N4O12" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=SNFOERUNNSHUGP-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04051 "KEGG DRUG" xref: Beilstein:1730082 "Beilstein Registry Number" xref: Wikipedia:Erythritol_tetranitrate "Wikipedia" xref: ChemIDplus:7297-25-8 "CAS Registry Number" xref: DrugBank:DB01613 "DrugBank" is_a: CHEBI:51080 relationship: has_role CHEBI:35620 relationship: has_functional_parent CHEBI:17113 relationship: has_role CHEBI:63490 [Term] id: CHEBI:25560 name: nitroglycerol is_a: CHEBI:51080 [Term] id: CHEBI:23821 name: dinitroglycerol is_a: CHEBI:25560 [Term] id: CHEBI:18898 name: 1,2-dinitroglycerol def: "A dinitroglycerol that has formula C3H6N2O7." [] synonym: "1,2,3-Propanetriol, 1,2-dinitrate" RELATED [NIST Chemistry WebBook:] synonym: "Glyceryl-1,2-dinitrate" RELATED [ChemIDplus:] synonym: "1,2-Dinitroglycerin" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2O7" RELATED FORMULA [ChEBI:] synonym: "OCC(CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFVHBTOOPNJKLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:621-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:621-65-8 "CAS Registry Number" xref: UM-BBD:621-65-8 "CAS Registry Number" xref: ChEBI:c0062 "UM-BBD compID" xref: ChEMBL:579625 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:15734 is_a: CHEBI:23821 [Term] id: CHEBI:18921 name: 1,3-dinitroglycerol is_a: CHEBI:23821 [Term] id: CHEBI:25403 name: mononitroglycerol is_a: CHEBI:25560 [Term] id: CHEBI:19070 name: 1-mononitroglycerol is_a: CHEBI:25403 [Term] id: CHEBI:19720 name: 2-mononitroglycerol is_a: CHEBI:25403 [Term] id: CHEBI:28787 name: nitroglycerin alt_id: CHEBI:7595 alt_id: CHEBI:25559 def: "A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups." [] synonym: "Nitrostat" RELATED [DrugBank:] synonym: "Nitrolingual" RELATED BRAND_NAME [DrugBank:] synonym: "Natispray" RELATED BRAND_NAME [DrugBank:] synonym: "Minitran" RELATED BRAND_NAME [DrugBank:] synonym: "propane-1,2,3-triyl trinitrate" RELATED [IUPAC:] synonym: "glycerol trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerin trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "nitroglycerol" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-propanetriyl nitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerol, nitric acid triester" RELATED [NIST Chemistry WebBook:] synonym: "trinitroglycerin" RELATED [UM-BBD:] synonym: "Transderm Nitro" RELATED BRAND_NAME [DrugBank:] synonym: "nitroglycerine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-propanetrioltrinitrate" RELATED [UM-BBD:] synonym: "trinitroglycerol" RELATED [NIST Chemistry WebBook:] synonym: "Nitro-Dur" RELATED BRAND_NAME [DrugBank:] synonym: "Nitromist" RELATED BRAND_NAME [ChEBI:] synonym: "Rectogesic" RELATED BRAND_NAME [DrugBank:] synonym: "NG" RELATED [NIST Chemistry WebBook:] synonym: "Glyceryl trinitrate" RELATED [KEGG COMPOUND:] synonym: "Nitroglycerin" EXACT [KEGG COMPOUND:] synonym: "C3H5N3O9" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Nitroglycerin "Wikipedia" xref: ChemIDplus:55-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55-63-0 "CAS Registry Number" xref: KEGG DRUG:D00515 "KEGG DRUG" xref: Reaxys:1802063 "Reaxys Registry Number" xref: Beilstein:1802063 "Beilstein Registry Number" xref: Gmelin:165859 "Gmelin Registry Number" xref: DrugBank:DB00727 "DrugBank" xref: KEGG COMPOUND:C07455 "KEGG COMPOUND" xref: KEGG COMPOUND:55-63-0 "CAS Registry Number" xref: ChEBI:c0061 "UM-BBD compID" relationship: has_role CHEBI:35620 relationship: has_role CHEBI:50566 relationship: has_role CHEBI:63490 is_a: CHEBI:25560 relationship: has_role CHEBI:35703 [Term] id: CHEBI:25567 name: nitrous acid def: "A nitrogen oxoacid that has formula HNO2." [] synonym: "[NO(OH)]" RELATED [IUPAC:] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrosyl hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "HNO2" RELATED [IUPAC:] synonym: "HNO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=IOVCWXUNBOPUCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-77-6 "CAS Registry Number" xref: Gmelin:983 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-77-6 "CAS Registry Number" xref: ChEMBL:743220 "ChEMBL COMPOUND" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:16301 [Term] id: CHEBI:24758 name: hyponitrite is_a: CHEBI:25567 [Term] id: CHEBI:25549 name: nitrites relationship: has_functional_parent CHEBI:25567 is_a: CHEBI:51143 [Term] id: CHEBI:46649 name: nitrite esters is_a: CHEBI:25549 [Term] id: CHEBI:46643 name: isobutyl nitrite def: "A nitrite ester that has formula C4H9NO2." [] synonym: "2-methylpropyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobutylnitrit" RELATED [ChEBI:] synonym: "IBN" RELATED [ChemIDplus:] synonym: "nitrous acid, isobutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid, 2-methylpropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "isobutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=APNSGVMLAYLYCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:542-56-3 "CAS Registry Number" xref: NIST Chemistry WebBook:542-56-3 "CAS Registry Number" xref: Gmelin:164413 "Gmelin Registry Number" xref: ChemIDplus:1699518 "Beilstein Registry Number" xref: ChEMBL:1050770 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:46645 is_a: CHEBI:46649 [Term] id: CHEBI:2691 name: isoamyl nitrite def: "A nitrite ester having isopentyl as the alkyl group." [] synonym: "Amyl nitrite I" RELATED [DrugBank:] synonym: "Pentyl nitrite" RELATED [DrugBank:] synonym: "3-methylbutanol nitrite" RELATED [NIST Chemistry WebBook:] synonym: "Nitramyl" RELATED [ChemIDplus:] synonym: "3-methylbutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "isopentyl nitrite" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid, isopentyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Isoamyl nitrite" EXACT [KEGG COMPOUND:] synonym: "IPN" RELATED [DrugBank:] synonym: "nitrous acid, 3-methylbutyl ester" RELATED [ChemIDplus:] synonym: "Amilnitrite" RELATED [DrugBank:] synonym: "3-Methylbutyl nitrite" RELATED [DrugBank:] synonym: "Amyl nitrosum" RELATED [DrugBank:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:110-46-3 "CAS Registry Number" xref: Beilstein:969510 "Beilstein Registry Number" xref: DrugBank:DB01612 "DrugBank" xref: NIST Chemistry WebBook:110-46-3 "CAS Registry Number" xref: KEGG DRUG:D00517 "KEGG DRUG" xref: DrugBank:110-46-3 "CAS Registry Number" xref: ChemIDplus:110-46-3 "CAS Registry Number" xref: Gmelin:164559 "Gmelin Registry Number" xref: KEGG DRUG:110-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C07457 "KEGG COMPOUND" xref: ChEMBL:1059255 "ChEMBL COMPOUND" is_a: CHEBI:46649 relationship: has_functional_parent CHEBI:15837 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35674 [Term] id: CHEBI:55344 name: n-pentyl nitrite def: "A nitrite ester having n-pentyl as the alkyl group." [] synonym: "n-Amyl nitrite" RELATED [ChemIDplus:] synonym: "Pentyl nitrite" RELATED [ChemIDplus:] synonym: "Amyl nitrite" RELATED [ChemIDplus:] synonym: "Nitramyl" RELATED [ChemIDplus:] synonym: "1-Nitropentane" RELATED [NIST Chemistry WebBook:] synonym: "pentyl nitrite" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1701241 "Beilstein Registry Number" xref: Gmelin:164546 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-04-7 "CAS Registry Number" xref: ChemIDplus:463-04-7 "CAS Registry Number" is_a: CHEBI:46649 relationship: has_role CHEBI:35620 [Term] id: CHEBI:29786 name: nitrosooxy group synonym: "-ONO" RELATED [IUPAC:] synonym: "nitrosooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:25567 is_a: CHEBI:51144 [Term] id: CHEBI:29271 name: peroxynitric acid def: "A nitrogen oxoacid that has formula HNO4." [] synonym: "[NO2(OOH)]" RELATED [IUPAC:] synonym: "peroxynitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "azoperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO4" RELATED [IUPAC:] synonym: "(dioxidanido)dioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO4" RELATED FORMULA [ChEBI:] synonym: "[H]OON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO4/c2-1(3)5-4/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26404-66-0 "CAS Registry Number" xref: NIST Chemistry WebBook:26404-66-0 "CAS Registry Number" xref: Gmelin:49370 "Gmelin Registry Number" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:29270 [Term] id: CHEBI:25942 name: peroxynitrous acid def: "A nitrogen oxoacid that has formula HNO3." [] synonym: "[NO(OOH)]" RELATED [IUPAC:] synonym: "HNO(O2)" RELATED [IUPAC:] synonym: "peroxynitrous acid" EXACT [IUPAC:] synonym: "dioxidanidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "azoperoxous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrous acid" EXACT [ChEBI:] synonym: "(dioxidanido)oxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO3" RELATED FORMULA [ChEBI:] synonym: "[H]OON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1258125 "ChEMBL COMPOUND" xref: ChemIDplus:14691-52-2 "CAS Registry Number" xref: Gmelin:49207 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:25941 is_a: CHEBI:33455 [Term] id: CHEBI:14428 name: hyponitrous acid def: "A nitrogen oxoacid that has formula H2N2O2." [] synonym: "hyponitrous acid" EXACT [UniProt:] synonym: "Hyponitrous acid" EXACT [KEGG COMPOUND:] synonym: "dihydroxido-1kappaO,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dihydrido-2,3-diazy-1,4-dioxy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED [IUPAC:] synonym: "[HON=NOH]" RELATED [IUPAC:] synonym: "diazenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ON=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14448-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" xref: Gmelin:141300 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14448-38-5 "CAS Registry Number" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:50115 [Term] id: CHEBI:37766 name: azinic acid def: "A nitrogen oxoacid that has formula H3NO2." [] synonym: "NH2(O)(OH)" RELATED [IUPAC:] synonym: "hydroxyazane oxide" RELATED [ChEBI:] synonym: "azinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3NO2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3NO2/c2-1-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WIGBIRJTZOHFID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33455 [Term] id: CHEBI:29771 name: azinoyl group synonym: "oxo-lambda(5)-azanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH2(O)" RELATED [IUPAC:] synonym: "azinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37766 is_a: CHEBI:24433 [Term] id: CHEBI:37769 name: azonic acid def: "A nitrogen oxoacid that has formula H3NO3." [] synonym: "dihydroxyazane oxide" RELATED [ChEBI:] synonym: "NH(O)(OH)2" RELATED [IUPAC:] synonym: "azonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3NO3" RELATED FORMULA [ChEBI:] synonym: "[H][N+](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3NO3/c2-1(3)4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCMUCKPKZWJHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33455 [Term] id: CHEBI:37768 name: azonoyl group relationship: is_substituent_group_from CHEBI:37769 is_a: CHEBI:24433 [Term] id: CHEBI:33457 name: phosphorus oxoacid def: "A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons." [] synonym: "Oxosaeure des Phosphors" RELATED [ChEBI:] synonym: "oxoacids of phosphorus" RELATED [ChEBI:] synonym: "phosphorus oxoacids" RELATED [ChEBI:] synonym: "phosphorus oxoacid" EXACT [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:36360 [Term] id: CHEBI:29031 name: phosphinic acid alt_id: CHEBI:8138 alt_id: CHEBI:26042 def: "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids." [] synonym: "dihydridohydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2O(OH)]" RELATED [IUPAC:] synonym: "hydrophosphorous acid" RELATED [ChEBI:] synonym: "H3PO2" RELATED [ChEBI:] synonym: "H2PO(OH)" RELATED [IUPAC:] synonym: "dihydridodioxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HPH2O2" RELATED [IUPAC:] synonym: "HPA" RELATED [ChEBI:] synonym: "hydrogen dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2(OH)O]" RELATED [MolBase:] synonym: "Phosphinic acid" EXACT [KEGG COMPOUND:] synonym: "Hypophosphorous acid" RELATED [KEGG COMPOUND:] synonym: "H3O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OP([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:594 "MolBase" xref: Reaxys:3600366 "Reaxys Registry Number" xref: Wikipedia:Phosphinic_acid "Wikipedia" xref: Gmelin:25147 "Gmelin Registry Number" xref: ChemIDplus:6303-21-5 "CAS Registry Number" xref: KEGG DRUG:D02334 "KEGG DRUG" xref: KEGG COMPOUND:C05339 "KEGG COMPOUND" xref: KEGG COMPOUND:6303-21-5 "CAS Registry Number" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:29198 relationship: has_role CHEBI:22586 is_a: CHEBI:26044 [Term] id: CHEBI:18007 name: 3-[hydroxy(oxido)phosphoranyl]pyruvic acid alt_id: CHEBI:11735 alt_id: CHEBI:19939 alt_id: CHEBI:1436 alt_id: CHEBI:19940 def: "A phosphinic acid that has formula C3H5O5P." [] synonym: "3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid" RELATED [IUPAC:] synonym: "3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid" RELATED [ChEBI:] synonym: "OHPPA" RELATED [ChemIDplus:] synonym: "(2-carboxy-2-oxoethyl)hydroxyphosphine oxide" RELATED [ChemIDplus:] synonym: "(hydroxyphosphinyl)pyruvic acid" RELATED [ChemIDplus:] synonym: "3-(Hydrohydroxyphosphoryl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "(Hydroxyphosphinyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]P(O)(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAFWRWGHGSZDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4965716 "Beilstein Registry Number" xref: ChemIDplus:144705-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C06368 "KEGG COMPOUND" xref: KEGG COMPOUND:144705-32-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:29031 relationship: is_conjugate_acid_of CHEBI:58348 is_a: CHEBI:26044 [Term] id: CHEBI:24759 name: hypophosphite is_a: CHEBI:29031 [Term] id: CHEBI:29260 name: phosphinous acid def: "A phosphorus oxoacid that has formula H3OP." [] synonym: "phosphinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "HPH2O" RELATED [IUPAC:] synonym: "H3OP" RELATED FORMULA [ChEBI:] synonym: "[H]OP([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3OP/c1-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48947 "Gmelin Registry Number" is_a: CHEBI:33457 [Term] id: CHEBI:44976 name: phosphonic acid alt_id: CHEBI:26067 def: "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids." [] synonym: "H3PO3" RELATED [ChEBI:] synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HPO(OH)2" RELATED [IUPAC:] synonym: "phosphonic acid" EXACT [ChEBI:] synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonsaeure" RELATED [ChEBI:] synonym: "H2PHO3" RELATED [IUPAC:] synonym: "Phosphonic acid" EXACT [KEGG COMPOUND:] synonym: "(HO)2HPO" RELATED [NIST Chemistry WebBook:] synonym: "[PHO(OH)2]" RELATED [IUPAC:] synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OP([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1209272 "Reaxys Registry Number" xref: Wikipedia:Phosphonic_acid "Wikipedia" xref: ChemIDplus:13598-36-2 "CAS Registry Number" xref: KEGG COMPOUND:13598-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13598-36-2 "CAS Registry Number" xref: Gmelin:1619 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:36361 relationship: has_role CHEBI:24127 is_a: CHEBI:26069 is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33462 [Term] id: CHEBI:42198 name: 1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl\}thymine is_a: CHEBI:19255 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:40875 name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid) is_a: CHEBI:38922 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:44755 name: ((2S,3aS,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:38670 is_a: CHEBI:48395 [Term] id: CHEBI:40193 name: 1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino\}-D-ribitol relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 relationship: is_tautomer_of CHEBI:43332 [Term] id: CHEBI:43332 name: 1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino\}-D-ribitol relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:44976 relationship: is_tautomer_of CHEBI:40193 [Term] id: CHEBI:42248 name: (\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy\}methyl)phosphonic acid def: "A phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry." [] synonym: "({[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O6P" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)CO[C@@H]1CCC[C@H]1n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKXMDNJBVSYDQL-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17568 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26044 [Term] id: CHEBI:44768 name: [\{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl\}(difluoro)methyl]phosphonic acid is_a: CHEBI:37947 is_a: CHEBI:48912 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:45164 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)phosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:38418 [Term] id: CHEBI:45129 name: methylphosphonic acid alt_id: CHEBI:45125 alt_id: CHEBI:25332 def: "A phosphonic acid that has formula CH5O3P." [] synonym: "methyl phosphonic acid" RELATED [ChemIDplus:] synonym: "methylphosphonate" RELATED [ChemIDplus:] synonym: "methylphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methanephosphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH5O3P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YACKEPLHDIMKIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:302016 "ChEMBL COMPOUND" xref: UM-BBD:c0692 "UM-BBD compID" xref: Gmelin:1868 "Gmelin Registry Number" xref: NIST Chemistry WebBook:993-13-5 "CAS Registry Number" xref: Beilstein:1739372 "Beilstein Registry Number" xref: ChemIDplus:993-13-5 "CAS Registry Number" is_a: CHEBI:64708 is_a: CHEBI:26069 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:28812 name: (aminomethyl)phosphonic acid alt_id: CHEBI:22515 alt_id: CHEBI:2358 def: "A phosphonic acid that has formula CH6NO3P." [] synonym: "(aminomethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AMPA" RELATED [KEGG COMPOUND:] synonym: "1-Aminomethylphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "CH6NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGRVRXRGTBOSHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:793599 "Gmelin Registry Number" xref: ChEMBL:161555 "ChEMBL COMPOUND" xref: ChemIDplus:1066-51-9 "CAS Registry Number" xref: Beilstein:1701219 "Beilstein Registry Number" xref: ChEBI:c0136 "UM-BBD compID" xref: KEGG COMPOUND:1066-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C11033 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:64708 is_a: CHEBI:26069 [Term] id: CHEBI:15573 name: (2-aminoethyl)phosphonic acid alt_id: CHEBI:19470 alt_id: CHEBI:10849 alt_id: CHEBI:172 alt_id: CHEBI:19469 def: "A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group." [] synonym: "(2-Aminoethane)phosphonic acid" RELATED [ChemIDplus:] synonym: "beta-Aminoethylphosphonic acid" RELATED [ChemIDplus:] synonym: "Aminoethylphosphonic acid" RELATED [ChemIDplus:] synonym: "(2-aminoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonoethylamine" RELATED [ChemIDplus:] synonym: "(2-Aminoethyl)phosphonate" RELATED [KEGG COMPOUND:] synonym: "2-Aminoethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "Ciliatine" RELATED [KEGG COMPOUND:] synonym: "2-aminoethylphosphonate" RELATED [ChEBI:] synonym: "C2H8NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1098879 "Reaxys Registry Number" xref: CiteXplore:6056747 "PubMed citation" xref: CiteXplore:4963810 "PubMed citation" xref: KEGG COMPOUND:2041-14-7 "CAS Registry Number" xref: PDBeChem:P7I "PDBeChem" xref: ChemIDplus:2041-14-7 "CAS Registry Number" xref: ChEMBL:845861 "ChEMBL COMPOUND" xref: HMDB:HMDB11747 "HMDB" xref: MetaCyc:CPD-1106 "MetaCyc" xref: CiteXplore:21108683 "PubMed citation" xref: CiteXplore:4385371 "PubMed citation" xref: ChEBI:C03557 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 relationship: is_tautomer_of CHEBI:57418 relationship: has_role CHEBI:26619 [Term] id: CHEBI:48108 name: phosphono group alt_id: CHEBI:30930 alt_id: CHEBI:44974 synonym: "dihydroxyphosphoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "-P(O)(OH)2" RELATED [IUPAC:] synonym: "dihydroxyoxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphono" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] xref: PDBeChem:PHS "PDBeChem" is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:26078 relationship: is_substituent_group_from CHEBI:44976 [Term] id: CHEBI:631 name: 1-hydroxy-2-aminoethylphosphonic acid def: "A phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus." [] synonym: "(2-amino-1-hydroxyethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8NO4P" RELATED FORMULA [ChEBI:] synonym: "NCC(O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=RTTXIBKRJFIBBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4690604 "PubMed citation" xref: KEGG COMPOUND:C05678 "KEGG COMPOUND" xref: Reaxys:2430811 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 [Term] id: CHEBI:30987 name: 1-aminocyclopropylphosphonic acid def: "A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group." [] synonym: "1-aminocyclopropylphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO3P" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6384855 "Beilstein Registry Number" xref: Reaxys:6384855 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:44158 is_a: CHEBI:26069 [Term] id: CHEBI:15732 name: phosphonoacetic acid alt_id: CHEBI:8156 alt_id: CHEBI:26071 alt_id: CHEBI:14824 alt_id: CHEBI:44900 def: "A monocarboxylic acid that has formula C2H5O5P." [] synonym: "phosphonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonoacetic acid" EXACT [KEGG COMPOUND:] synonym: "Phosphonoacetate" RELATED [KEGG COMPOUND:] synonym: "phosphonoacetic acid" EXACT [UniProt:] synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:181347 "ChEMBL COMPOUND" xref: KEGG COMPOUND:4408-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C05682 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:57488 is_a: CHEBI:25384 [Term] id: CHEBI:1159 name: 2-hydroxyethylphosphonic acid def: "A phosphonic acid consisting of ethanol with the phospho group at the 2-position." [] synonym: "2-hydroxyethanephosphonic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxyethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "(2-hydroxyethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7O4P" RELATED FORMULA [ChEBI:] synonym: "OCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEHJHHHUIGULEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22987-21-9 "CAS Registry Number" xref: Reaxys:1751212 "Reaxys Registry Number" xref: KEGG COMPOUND:C06451 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 relationship: is_conjugate_acid_of CHEBI:60991 [Term] id: CHEBI:1171 name: 2-hydroxypropylphosphonic acid def: "A phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position." [] synonym: "(2-hydroxypropyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-Hydroxypropyl)phosphonsaeure" RELATED [ChEBI:] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "CC(O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVCONUOLQASEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1753772 "Reaxys Registry Number" xref: KEGG COMPOUND:C06452 "KEGG COMPOUND" xref: MetaCyc:CPD-9465 "MetaCyc" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 is_a: CHEBI:35681 [Term] id: CHEBI:45410 name: (S)-2-hydroxypropylphosphonic acid alt_id: CHEBI:62253 def: "2-Hydroxypropylphosphonic acid with S configuration at the chiral centre." [] synonym: "(S)-2-HYDROXYPROPYLPHOSPHONIC ACID" EXACT [PDBeChem:] synonym: "[(2S)-2-hydroxypropyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVCONUOLQASEW-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:S0H "PDBeChem" xref: Reaxys:9043424 "Reaxys Registry Number" relationship: is_conjugate_acid_of CHEBI:62246 is_a: CHEBI:1171 [Term] id: CHEBI:30935 name: 3-phosphonopyruvic acid alt_id: CHEBI:45128 alt_id: CHEBI:20194 alt_id: CHEBI:1662 def: "A pyruvic acid derivative having a 3-phosphono substituent." [] synonym: "2-oxo-3-phosphonopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHONOPYRUVATE" RELATED [PDBeChem:] synonym: "3-phosphonopyruvic acid" EXACT [ChEBI:] synonym: "3-Phosphonopyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3539337 "Beilstein Registry Number" xref: PDBeChem:PPR "PDBeChem" xref: KEGG COMPOUND:C02798 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:17271 is_a: CHEBI:35910 [Term] id: CHEBI:4075 name: L-(1-aminoethyl)phosphonic acid def: "An optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus." [] synonym: "(R)-(1-aminoethyl)phosphonic acid" RELATED [ChEBI:] synonym: "[(1R)-1-aminoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1-aminoethylphosphonic acid" RELATED [ChEBI:] synonym: "(R)-(1-Aminoethyl)phosphonsaeure" RELATED [ChEBI:] synonym: "(R)-(-)-(1-aminoethyl)phosphonic acid" RELATED [ChEBI:] synonym: "C2H8NO3P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIQSKEDQPSEGAU-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3587722 "Reaxys Registry Number" xref: ChemIDplus:60687-36-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 [Term] id: CHEBI:4907 name: etidronic acid alt_id: CHEBI:63588 def: "A phosphonic acid consisting of (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. Inhibits formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces" [] synonym: "ethane-1-hydroxy-1,1-bisphosphonic acid" RELATED [ChEBI:] synonym: "1-Hydroxyethane-1,1-diphosphonic acid" RELATED [ChemIDplus:] synonym: "etidronate" RELATED [ChEBI:] synonym: "Oxyethylidenediphosphonic acid" RELATED [DrugBank:] synonym: "Acetodiphosphonic acid" RELATED [DrugBank:] synonym: "acidum etidronicum" RELATED INN [DrugBank:] synonym: "Ethane-1-hydroxy-1,1-diphosphonic acid" RELATED [ChemIDplus:] synonym: "1-Hydroxyethane-1,1-diphosphonate" RELATED [ChemIDplus:] synonym: "1-Hydroxyethylidene-1,1-diphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "Etidronsaeure" RELATED [DrugBank:] synonym: "1-Hydroxyethylidene-1,1-bisphosphonate" RELATED [ChemIDplus:] synonym: "1-Hydroxyethane-1,1-bisphosphonic acid" RELATED [ChemIDplus:] synonym: "etidronic acid" RELATED INN [KEGG DRUG:] synonym: "(1-Hydroxyethylidene)diphosphonic acid" RELATED [ChemIDplus:] synonym: "1-Hydroxyethanediphosphonic acid" RELATED [ChemIDplus:] synonym: "HEDP" RELATED [DrugBank:] synonym: "acide etidronique" RELATED INN [DrugBank:] synonym: "1,1,1-Ethanetriol diphosphonate" RELATED [ChemIDplus:] synonym: "(Hydroxyethylidene)diphosphonic acid" RELATED [ChemIDplus:] synonym: "(1-Hydroxyethylidene)bis(phosphonic acid)" RELATED [ChemIDplus:] synonym: "Hydroxyethanediphosphonic acid" RELATED [DrugBank:] synonym: "acido etidronico" RELATED INN [DrugBank:] synonym: "1-Hydroxy-1,1-diphosphonoethane" RELATED [ChemIDplus:] synonym: "EHDP" RELATED [DrugBank:] synonym: "(1-Hydroxyethylene)diphosphonic acid" RELATED [ChemIDplus:] synonym: "Ethane-1-hydroxy-1,1-diphosphonate" RELATED [ChemIDplus:] synonym: "(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1-Hydroxyethylidene)bisphosphonic acid" RELATED [ChemIDplus:] synonym: "1-Hydroxyethylidene-1,1-diphosphonic acid" RELATED [ChemIDplus:] synonym: "C2H8O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(O)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3159581 "Patent" xref: CiteXplore:18313802 "PubMed citation" xref: Wikipedia:Etidronate "Wikipedia" xref: Reaxys:1789291 "Reaxys Registry Number" xref: KEGG COMPOUND:C07736 "KEGG COMPOUND" xref: KEGG DRUG:D02373 "KEGG DRUG" xref: DrugBank:DB01077 "DrugBank" xref: CiteXplore:17157266 "PubMed citation" xref: ChemIDplus:2809-21-4 "CAS Registry Number" xref: ChEMBL:170675 "ChEMBL COMPOUND" xref: CiteXplore:10385693 "PubMed citation" xref: CiteXplore:17214981 "PubMed citation" xref: KEGG COMPOUND:2809-21-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 relationship: has_role CHEBI:50646 relationship: has_role CHEBI:38161 [Term] id: CHEBI:5810 name: hydroxymethylphosphonic acid def: "A phosphonic acid having a hydroxymethyl group attached to the phosphorus." [] synonym: "(hydroxymethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "P-(hydroxymethyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "(Hydroxymethyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "Methanehydroxyphosphonic acid" RELATED [ChemIDplus:] synonym: "Hydroxymethanephosphonic acid" RELATED [ChemIDplus:] synonym: "CH5O4P" RELATED FORMULA [ChEBI:] synonym: "OCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTBQSNGUYHPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6239850 "PubMed citation" xref: Patent:EP0368157 "Patent" xref: ChemIDplus:2617-47-2 "CAS Registry Number" xref: Patent:US2003087422 "Patent" xref: Patent:US2003078446 "Patent" xref: Patent:WO03008546 "Patent" xref: CiteXplore:12697754 "PubMed citation" xref: Reaxys:1811747 "Reaxys Registry Number" xref: KEGG COMPOUND:C06455 "KEGG COMPOUND" xref: CiteXplore:3009455 "PubMed citation" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 relationship: has_role CHEBI:62609 is_a: CHEBI:64708 [Term] id: CHEBI:7265 name: 2-dimethylaminoethylphosphonic acid def: "A phosphonic acid having a 2-dimethylaminoethyl group attached to the phosphorus." [] synonym: "[2-(dimethylamino)ethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-(Dimethylamino)ethyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:] synonym: "C4H12NO3P" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=QVUUJUCAEDDQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1856122 "Reaxys Registry Number" xref: KEGG COMPOUND:C05680 "KEGG COMPOUND" xref: ChemIDplus:14596-56-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 [Term] id: CHEBI:7328 name: 2-methylaminoethylphosphonic acid def: "A phosphonic acid having a 2-methylaminoethyl group attached to the phosphorus." [] synonym: "[2-(methylamino)ethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-2-aminoethylphosphonic acid" RELATED [ChEBI:] synonym: "N-monomethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:] synonym: "C3H10NO3P" RELATED FORMULA [ChEBI:] synonym: "CNCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMMKKNKMHUQJAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1853968 "Reaxys Registry Number" xref: KEGG COMPOUND:C05679 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:26069 [Term] id: CHEBI:127780 name: phosphonoformic acid alt_id: CHEBI:45085 alt_id: CHEBI:8158 def: "Phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." [] synonym: "FOSCARNET" RELATED [ChEMBL:] synonym: "dihydroxyphosphanecarboxylic acid oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "foscarnet" RELATED [ChEMBL:] synonym: "phosphonomethanoic acid" RELATED [ChEBI:] synonym: "carboxyphosphonic acid" RELATED [ChemIDplus:] synonym: "PHOSPHONOFORMIC ACID" EXACT [PDBeChem:] synonym: "Foscarmet" RELATED [KEGG COMPOUND:] synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19288498 "PubMed citation" xref: CiteXplore:19213941 "PubMed citation" xref: Wikipedia:Foscarnet "Wikipedia" xref: Reaxys:1756501 "Reaxys Registry Number" xref: DrugBank:DB00529 "DrugBank" xref: CiteXplore:15182735 "PubMed citation" xref: CiteXplore:11576919 "PubMed citation" xref: CiteXplore:21056575 "PubMed citation" xref: ChemIDplus:4428-95-9 "CAS Registry Number" xref: CiteXplore:16858125 "PubMed citation" xref: CiteXplore:21566148 "PubMed citation" xref: PDBeChem:PPF "PDBeChem" xref: KEGG COMPOUND:C06456 "KEGG COMPOUND" xref: KEGG COMPOUND:4428-95-9 "CAS Registry Number" relationship: has_role CHEBI:36044 relationship: is_conjugate_acid_of CHEBI:60268 relationship: has_role CHEBI:63330 is_a: CHEBI:64708 relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:30751 is_a: CHEBI:26069 is_a: CHEBI:33575 [Term] id: CHEBI:28915 name: fosfomycin alt_id: CHEBI:8159 alt_id: CHEBI:42503 alt_id: CHEBI:24100 def: "A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus." [] synonym: "FCM" RELATED [KEGG DRUG:] synonym: "fosfomycin" RELATED INN [KEGG DRUG:] synonym: "fosfomicina" RELATED INN [ChemIDplus:] synonym: "Phosphomycin" RELATED [ChemIDplus:] synonym: "1R-cis-(1,2-epoxypropyl)phosphonic acid" RELATED [ChEBI:] synonym: "cis-(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc:] synonym: "L-cis-1,2-epoxypropylphosphonic acid" RELATED [MetaCyc:] synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R-cis)-(3-Methyloxiranyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "fosfomycinum" RELATED INN [ChemIDplus:] synonym: "(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "phosphonemycin" RELATED [MetaCyc:] synonym: "fosfomycine" RELATED INN [ChemIDplus:] synonym: "(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc:] synonym: "Phosphonomycin" RELATED [KEGG COMPOUND:] synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" RELATED [PDBeChem:] synonym: "FOSFOMYCIN" EXACT [PDBeChem:] synonym: "C3H7O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H]1P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:614140 "PubMed citation" xref: CiteXplore:7030849 "PubMed citation" xref: MetaCyc:CPD0-1113 "MetaCyc" xref: CiteXplore:6348659 "PubMed citation" xref: CiteXplore:288976 "PubMed citation" xref: CiteXplore:3464490 "PubMed citation" xref: CiteXplore:105327 "PubMed citation" xref: CiteXplore:488578 "PubMed citation" xref: CiteXplore:2660079 "PubMed citation" xref: CiteXplore:7224844 "PubMed citation" xref: CiteXplore:740308 "PubMed citation" xref: ChEMBL:681859 "ChEMBL COMPOUND" xref: Reaxys:1680831 "Reaxys Registry Number" xref: ChemIDplus:23155-02-4 "CAS Registry Number" xref: CiteXplore:6796449 "PubMed citation" xref: CiteXplore:19308743 "PubMed citation" xref: DrugBank:DB00828 "DrugBank" xref: CiteXplore:9309262 "PubMed citation" xref: CiteXplore:3900889 "PubMed citation" xref: KEGG COMPOUND:C06454 "KEGG COMPOUND" xref: KEGG COMPOUND:23155-02-4 "CAS Registry Number" xref: PDBeChem:FCN "PDBeChem" relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:32955 is_a: CHEBI:26069 relationship: has_role CHEBI:22582 relationship: is_conjugate_acid_of CHEBI:62247 [Term] id: CHEBI:2567 name: alendronic acid def: "A phosphonic acid that has formula C4H13NO7P2." [] synonym: "acidum alendronicum" RELATED INN [ChemIDplus:] synonym: "Alendronate" RELATED [KEGG COMPOUND:] synonym: "alendronic acid" RELATED INN [ChemIDplus:] synonym: "Alendronic acid" EXACT [KEGG COMPOUND:] synonym: "acido alendronico" RELATED INN [ChemIDplus:] synonym: "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "acide alendronique" RELATED INN [ChemIDplus:] synonym: "(4-Amino-1-hydroxybutylidene)bisphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "C4H13NO7P2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(O)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07752 "KEGG COMPOUND" xref: Beilstein:2275403 "Beilstein Registry Number" xref: ChemIDplus:66376-36-1 "CAS Registry Number" xref: Patent:BE903519 "Patent" xref: DrugBank:DB00630 "DrugBank" xref: ChEMBL:170674 "ChEMBL COMPOUND" xref: Patent:US4705651 "Patent" is_a: CHEBI:26069 relationship: has_functional_parent CHEBI:44976 relationship: has_role CHEBI:50643 relationship: has_role CHEBI:50646 relationship: is_conjugate_acid_of CHEBI:50647 [Term] id: CHEBI:18124 name: phosphonoacetaldehyde alt_id: CHEBI:11653 alt_id: CHEBI:45088 alt_id: CHEBI:8155 alt_id: CHEBI:26070 alt_id: CHEBI:14823 def: "A phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position." [] synonym: "(2-oxoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "2-Phosphonoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C2H5O4P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEMKIGUKNDOZEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:58383 is_a: CHEBI:26069 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:299045 name: methyl phosphonate is_a: CHEBI:26069 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:29888 name: diphosphoric acid alt_id: CHEBI:8683 alt_id: CHEBI:45067 def: "An acyclic phosphorus acid anhydride that has formula H4O7P2." [] synonym: "acide diphosphorique" RELATED [ChEBI:] synonym: "Diphosphorsaeure" RELATED [ChEBI:] synonym: "Pyrophosphorsaeure" RELATED [ChEBI:] synonym: "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P2O7" RELATED [IUPAC:] synonym: "[(HO)2P(O)OP(O)(OH)2]" RELATED [IUPAC:] synonym: "Pyrophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "PYROPHOSPHATE" RELATED [PDBeChem:] synonym: "H4O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:742110 "ChEMBL COMPOUND" xref: ChemIDplus:2466-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2466-09-3 "CAS Registry Number" xref: Gmelin:82619 "Gmelin Registry Number" xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: KEGG COMPOUND:2466-09-3 "CAS Registry Number" xref: PDBeChem:PPV "PDBeChem" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33017 is_a: CHEBI:37786 [Term] id: CHEBI:29263 name: hypodiphosphoric acid def: "A phosphorus oxoacid that has formula H4O6P2." [] synonym: "hypophosphoric acid" RELATED [IUPAC:] synonym: "H4P2O6" RELATED [IUPAC:] synonym: "[(HO)2P(O)P(O)(OH)2]" RELATED [IUPAC:] synonym: "bis[dihydroxidooxidophosphorus](P--P)" EXACT IUPAC_NAME [IUPAC:] synonym: "Unterdiphosphorsaeure" RELATED [ChEBI:] synonym: "hypodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=TVZISJTYELEYPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130871 "Gmelin Registry Number" xref: ChemIDplus:7803-60-3 "CAS Registry Number" is_a: CHEBI:33457 [Term] id: CHEBI:39949 name: triphosphoric acid alt_id: CHEBI:29203 alt_id: CHEBI:39942 def: "An acyclic phosphorus acid anhydride that has formula H5O10P3." [] synonym: "tripolyphosphoric acid" RELATED [ChEBI:] synonym: "acide triphosphorique" RELATED [ChEBI:] synonym: "Triphosphorsaeure" RELATED [ChEBI:] synonym: "catena-triphosphoric acid" RELATED [IUPAC:] synonym: "H5P3O10" RELATED [IUPAC:] synonym: "mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxido-1kappa(2)O,2kappaO,3kappa(2)O-di-mu-oxido-trioxido-1kappaO,2kappaO,3kappaO-triphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dihydrido-2,4,6-trihydroxido-2,4,6-trioxido-1,3,5,7-tetraoxy-2,4,6-triphosphy-[7]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "triphosphoric acid" EXACT [PDBeChem:] synonym: "TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "H5O10P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185379 "Gmelin Registry Number" xref: ChemIDplus:10380-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" xref: PDBeChem:3PO "PDBeChem" relationship: is_conjugate_acid_of CHEBI:48313 is_a: CHEBI:33457 is_a: CHEBI:37786 [Term] id: CHEBI:32959 name: triphosphate group synonym: "-O-PO(OH)-O-PO(OH)-O-PO(OH)2" RELATED [ChEBI:] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:39949 is_a: CHEBI:24433 [Term] id: CHEBI:29205 name: diphosphonic acid def: "An acyclic phosphorus acid anhydride that has formula H4O5P2." [] synonym: "H2P2H2O5" RELATED [IUPAC:] synonym: "mu-oxido-bis(hydridohydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrophosphonic acid" RELATED [ChemIDplus:] synonym: "[(OH)P(H)(O)OP(H)(O)(OH)]" RELATED [IUPAC:] synonym: "diphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(=O)OP([H])(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36465-90-4 "CAS Registry Number" xref: Gmelin:82148 "Gmelin Registry Number" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33463 is_a: CHEBI:37786 [Term] id: CHEBI:16517 name: cyclotriphosphoric acid alt_id: CHEBI:15260 alt_id: CHEBI:9726 alt_id: CHEBI:29204 def: "The cyclic anhydride of triphosphoric acid." [] synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimetaphosphate" RELATED [KEGG COMPOUND:] synonym: "trimetaphosphoric acid" RELATED [ChemIDplus:] synonym: "2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle" EXACT IUPAC_NAME [IUPAC:] synonym: "H3P3O9" RELATED [IUPAC:] synonym: "cyclo-triphosphoric acid" RELATED [IUPAC:] synonym: "tri-mu-oxido-tris(hydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O9P3" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)OP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=AZSFNUJOCKMOGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02466 "KEGG COMPOUND" xref: ChemIDplus:13566-25-1 "CAS Registry Number" is_a: CHEBI:33457 is_a: CHEBI:33596 is_a: CHEBI:37798 relationship: is_conjugate_acid_of CHEBI:57801 [Term] id: CHEBI:36361 name: phosphorous acid alt_id: CHEBI:26081 alt_id: CHEBI:29196 def: "A phosphorus oxoacid that has formula H3O3P." [] synonym: "phosphorous acid" EXACT [IUPAC:] synonym: "trihydrogen trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P(OH)3" RELATED [IUPAC:] synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "[P(OH)3]" RELATED [IUPAC:] synonym: "H3PO3" RELATED [IUPAC:] synonym: "phosphorige Saeure" RELATED [ChEBI:] synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3PO3" RELATED [NIST Chemistry WebBook:] synonym: "H3O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJMIONKXNSYLSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10294-56-1 "CAS Registry Number" xref: Gmelin:164068 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10294-56-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:29258 relationship: is_tautomer_of CHEBI:44976 is_a: CHEBI:33457 [Term] id: CHEBI:36363 name: hydroxyphosphanone def: "A phosphorus oxoacid that has formula HO2P." [] synonym: "hydroxyphosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "[P(O)OH]" RELATED [IUPAC:] synonym: "HOPO" RELATED [ChEBI:] synonym: "hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "OP=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2P/c1-3-2/h(H,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1068 "Gmelin Registry Number" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:44951 [Term] id: CHEBI:29931 name: dihydroxidodioxidophosphorus(.) def: "A phosphorus oxoacid that has formula H2O4P." [] synonym: "dihydroxidodioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)2](.)" RELATED [ChEBI:] synonym: "(HO)2PO2(.)" RELATED [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:29284 name: peroxydiphosphoric acid def: "A phosphorus oxoacid that has formula H4O8P2." [] synonym: "peroxydiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)2P(O)OOP(O)(OH)2]" RELATED [IUPAC:] synonym: "mu-peroxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P2O8" RELATED [IUPAC:] synonym: "H4O8P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=NUGJFLYPGQISPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:29282 name: peroxyphosphoric acid def: "A phosphorus oxoacid that has formula H3O5P." [] synonym: "peroxyphosphoric acid" EXACT [IUPAC:] synonym: "(dioxidanido)dihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO(OH)2(OOH)]" RELATED [IUPAC:] synonym: "H3PO5" RELATED [IUPAC:] synonym: "H3O5P" RELATED FORMULA [ChEBI:] synonym: "OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNNOLHYOHFJKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:743849 "ChEMBL COMPOUND" is_a: CHEBI:33457 [Term] id: CHEBI:29261 name: phosphonous acid def: "A phosphorus oxoacid that has formula H3O2P." [] synonym: "[PH(OH)2]" RELATED [IUPAC:] synonym: "hydridodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PHO2" RELATED [IUPAC:] synonym: "H3O2P" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O2P/c1-3-2/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRBCRPZXSCBRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:46612 name: phosphorothioic acid synonym: "H3PO3S" RELATED [ChEBI:] synonym: "phosphorothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric acid" RELATED [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:46611 name: phosphorothioic O,O,O-acid def: "A phosphorothioic acid that has formula H3O3PS." [] synonym: "trihydroxidosulfidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P(S)(OH)3" RELATED [IUPAC:] synonym: "phosphorothioic O,O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric O,O,O-acid" RELATED [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "OP(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYWUUFWQRZTIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184594 "Gmelin Registry Number" is_a: CHEBI:46612 relationship: is_tautomer_of CHEBI:46613 [Term] id: CHEBI:32412 name: phosphorothioyl group synonym: "thiophosphoryl" RELATED [IUPAC:] synonym: "phosphorothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">P(S)-" RELATED [IUPAC:] synonym: "PS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46611 is_a: CHEBI:24433 [Term] id: CHEBI:46613 name: phosphorothioic O,O,S-acid def: "A phosphorothioic acid that has formula H3O3PS." [] synonym: "phosphorothioic acid" RELATED [ChemIDplus:] synonym: "phosphorothionic acid" RELATED [ChemIDplus:] synonym: "thiophosphoric acid" RELATED [ChemIDplus:] synonym: "P(O)(OH)2(SH)" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfanidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "monothiophosphoric acid" RELATED [ChemIDplus:] synonym: "phosphorothioic O,O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric O,O,S-acid" RELATED [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "OP(O)(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYWUUFWQRZTIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13598-51-1 "CAS Registry Number" xref: Gmelin:200581 "Gmelin Registry Number" is_a: CHEBI:46612 relationship: is_tautomer_of CHEBI:46611 [Term] id: CHEBI:39873 name: imidodiphosphoric acid is_a: CHEBI:33457 [Term] id: CHEBI:50151 name: phosphonothioic O,O-acid def: "A phosphorus oxoacid that has formula H3O2PS." [] synonym: "hydrido(dihydroxido)(sulfanediido)phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2PS" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUWGSUOSJRCEIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:32413 name: phosphonothioyl group synonym: "hydro(thiophosphoryl)" RELATED [IUPAC:] synonym: ">PH(S)" RELATED [IUPAC:] synonym: "phosphonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HPS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50151 is_a: CHEBI:24433 [Term] id: CHEBI:50426 name: disulfanediylbis(phosphonic acid) def: "An inorganic disulfide that has formula H4O6P2S2." [] synonym: "disulfanediylbis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6P2S2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)SSP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QKBSYAOOLDJWIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185142 "Gmelin Registry Number" is_a: CHEBI:50425 is_a: CHEBI:33457 [Term] id: CHEBI:52641 name: polyphosphoric acid def: "A polymerized phosphorus oxoacid of general formula HO[PO2OH]nH formed by condensation of orthophosphoric acid molecules and containing a backbone chain consisting of alternating P and O atoms covalently bonded together." [] synonym: "poly(phosphoric acid)" RELATED [ChEBI:] synonym: "Polyphosphoric acids" RELATED [ChemIDplus:] synonym: "Condensed phosphoric acid" RELATED [ChemIDplus:] synonym: "Phospholeum" RELATED [ChemIDplus:] synonym: "Superphosphoric acid" RELATED [ChemIDplus:] synonym: "H2O(HO3P)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:8017-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C00890 "KEGG COMPOUND" xref: CiteXplore:19210680 "PubMed citation" xref: CiteXplore:21423826 "PubMed citation" is_a: CHEBI:37786 is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:16838 [Term] id: CHEBI:59698 name: phosphoric acids def: "Compounds containing one or more phosphoric acid units." [] is_a: CHEBI:33457 [Term] id: CHEBI:26078 name: phosphoric acid def: "A member of the phosphoric acids that has formula H3O4P." [] synonym: "[PO(OH)3]" RELATED [IUPAC:] synonym: "phosphoric acid" EXACT [IUPAC:] synonym: "Phosphorsaeure" RELATED [ChEBI:] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3PO4" RELATED [IUPAC:] synonym: "orthophosphoric acid" RELATED [NIST Chemistry WebBook:] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7664-38-2 "CAS Registry Number" xref: Wikipedia:Phosphoric_Acid "Wikipedia" xref: Beilstein:1921286 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7664-38-2 "CAS Registry Number" xref: Gmelin:2000 "Gmelin Registry Number" xref: ChEMBL:299357 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:39745 is_a: CHEBI:59698 [Term] id: CHEBI:32958 name: phosphate group synonym: "(HO)2P(O)-O-" RELATED [IUPAC:] synonym: "phosphonooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-O-P(O)(OH)2" RELATED [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26078 is_a: CHEBI:33246 [Term] id: CHEBI:52915 name: phosphatediyl group def: "A phosphate group with two free valences at oxygen atoms." [] synonym: "HO4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:32958 relationship: is_substituent_group_from CHEBI:26078 [Term] id: CHEBI:17102 name: phosphoramide alt_id: CHEBI:14827 alt_id: CHEBI:8162 alt_id: CHEBI:26076 def: "A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2)." [] synonym: "phosphamides" RELATED [ChEBI:] synonym: "phosphamide" RELATED [ChEBI:] synonym: "phosphoramides" RELATED [ChEBI:] is_a: CHEBI:33256 relationship: has_functional_parent CHEBI:26078 [Term] id: CHEBI:24565 name: hexamethylphosphoramide def: "A phosphoramide that has formula C6H18N3OP." [] synonym: "HMPTA" RELATED [ChemIDplus:] synonym: "phosphoric acid hexamethyltriamide" RELATED [NIST Chemistry WebBook:] synonym: "HMPA" RELATED [ChemIDplus:] synonym: "hexamethylorthophosphoric triamide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric hexamethyltriamide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric tris(dimethylamide)" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylphosphoric triamide" RELATED [ChemIDplus:] synonym: "Hexamethylphosphorsaeuretriamid" RELATED [ChEBI:] synonym: "Hexamethylphosphoramid" RELATED [ChEBI:] synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC:] synonym: "HMPT" RELATED [ChemIDplus:] synonym: "hexamethylphosphoramide" EXACT [ChEBI:] synonym: "hexamethylphosphoric acid triamide" RELATED [ChemIDplus:] synonym: "HEMPA" RELATED [NIST Chemistry WebBook:] synonym: "C6H18N3OP" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CN(C)P(=O)(N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNOIPBMMFNIUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1099903 "Beilstein Registry Number" xref: Gmelin:3259 "Gmelin Registry Number" xref: NIST Chemistry WebBook:680-31-9 "CAS Registry Number" xref: ChemIDplus:680-31-9 "CAS Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:17102 [Term] id: CHEBI:35467 name: phosphorodiamide is_a: CHEBI:17102 [Term] id: CHEBI:4027 name: cyclophosphamide def: "A cyclic phosphorodiamide-based nitrogen mustard." [] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide" RELATED [IUPAC:] synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "Cyclophosphamide anhydrous" RELATED [KEGG COMPOUND:] synonym: "(+-)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "(RS)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:50-18-0 "CAS Registry Number" xref: Wikipedia:Cyclophosphamide "Wikipedia" xref: KEGG COMPOUND:50-18-0 "CAS Registry Number" xref: ChEMBL:108417 "ChEMBL COMPOUND" xref: DrugBank:DB00531 "DrugBank" xref: KEGG COMPOUND:C07888 "KEGG COMPOUND" xref: ChemIDplus:50-18-0 "CAS Registry Number" xref: Beilstein:11744 "Beilstein Registry Number" is_a: CHEBI:35467 is_a: CHEBI:37598 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35610 is_a: CHEBI:36683 [Term] id: CHEBI:8163 name: phosphoramide mustard def: "A phosphorodiamide that has formula C4H11Cl2N2O2P." [] synonym: "N,N-bis(2-chloroethyl)phosphorodiamidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorodiamidic mustard" RELATED [ChemIDplus:] synonym: "Friedman acid" RELATED [ChemIDplus:] synonym: "phosphamide mustard" RELATED [ChemIDplus:] synonym: "Phosphoramide mustard" EXACT [KEGG COMPOUND:] synonym: "C4H11Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NP(O)(=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RJXQSIKBGKVNRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10159-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C07647 "KEGG COMPOUND" xref: KEGG COMPOUND:10159-53-2 "CAS Registry Number" xref: ChEMBL:111818 "ChEMBL COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:35467 [Term] id: CHEBI:196991 name: 4-hydroperoxycyclophosphamide def: "The active metabolite of the nitrogen mustard cyclophosphamide with potent antineoplastic and immunosuppressive properties." [] synonym: "Perfosfamide (unspecified)" RELATED [ChemIDplus:] synonym: "2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-OOH Cyclophosphamide" RELATED [ChemIDplus:] synonym: "2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine" RELATED [ChemIDplus:] synonym: "2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide" RELATED [ChemIDplus:] synonym: "4-Hydroperoxycyclofosfamide" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O4P" RELATED FORMULA [ChEBI:] synonym: "OOC1CCOP(=O)(N1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VPAWVRUHMJVRHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:531579 "Beilstein Registry Number" xref: ChemIDplus:39800-16-3 "CAS Registry Number" xref: Patent:US3808297 "Patent" xref: CiteXplore:8024619 "PubMed citation" xref: Patent:NL7208895 "Patent" is_a: CHEBI:35467 is_a: CHEBI:37598 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:25212 is_a: CHEBI:35924 is_a: CHEBI:36683 [Term] id: CHEBI:1864 name: 4-hydroxycyclophosphamide def: "A phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen." [] synonym: "4-Hydroxycyclophosphamide" EXACT [KEGG COMPOUND:] synonym: "Tetrahydro-2-(bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide" RELATED [ChemIDplus:] synonym: "2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15Cl2N2O3P" RELATED FORMULA [ChEBI:] synonym: "OC1CCOP(=O)(N1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:526395 "Reaxys Registry Number" xref: KEGG COMPOUND:40277-05-2 "CAS Registry Number" xref: ChemIDplus:40277-05-2 "CAS Registry Number" xref: ChEMBL:137510 "ChEMBL COMPOUND" xref: Wikipedia:4-Hydroxycyclophosphamide "Wikipedia" xref: KEGG COMPOUND:C07643 "KEGG COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:36683 is_a: CHEBI:35467 relationship: has_role CHEBI:22333 relationship: has_role CHEBI:25212 [Term] id: CHEBI:64321 name: fosaprepitant def: "A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid." [] synonym: "L-758298" RELATED [ChemIDplus:] synonym: "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-758,298" RELATED [ChemIDplus:] synonym: "C23H22F7N4O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BARDROPHSZEBKC-OITMNORJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22316362 "PubMed citation" xref: CiteXplore:21042544 "PubMed citation" xref: CiteXplore:19608812 "PubMed citation" xref: DrugBank:DB06717 "DrugBank" xref: CiteXplore:21711119 "PubMed citation" xref: CiteXplore:21947834 "PubMed citation" xref: Patent:US2010029592 "Patent" xref: ChemIDplus:172673-20-0 "CAS Registry Number" xref: CiteXplore:21209230 "PubMed citation" xref: CiteXplore:21383291 "PubMed citation" xref: CiteXplore:22228030 "PubMed citation" xref: CiteXplore:20795794 "PubMed citation" xref: ChEMBL:773274 "ChEMBL COMPOUND" xref: Reaxys:8601672 "Reaxys Registry Number" xref: Wikipedia:Fosaprepitant_dimeglumine "Wikipedia" xref: CiteXplore:21270665 "PubMed citation" is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:35727 is_a: CHEBI:59770 is_a: CHEBI:17102 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:55350 relationship: has_role CHEBI:50266 relationship: is_conjugate_acid_of CHEBI:64322 [Term] id: CHEBI:36920 name: antimony oxoacid synonym: "oxoacids of antimony" RELATED [ChEBI:] synonym: "antimony oxoacids" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:50007 [Term] id: CHEBI:30294 name: antimonic acid def: "An antimony oxoacid that has formula H3O4Sb." [] synonym: "trihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3SbO4" RELATED [IUPAC:] synonym: "[SbO(OH)3]" RELATED [IUPAC:] synonym: "stiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQTIRDJOWSATJB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:187051 "Gmelin Registry Number" xref: Gmelin:164200 "Gmelin Registry Number" is_a: CHEBI:36920 relationship: is_conjugate_acid_of CHEBI:36923 [Term] id: CHEBI:48439 name: stiboryl group synonym: "antimonyl" RELATED [IUPAC:] synonym: "stiboryl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidostiboranetriyl" RELATED [IUPAC:] synonym: "OSb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30294 is_a: CHEBI:33246 [Term] id: CHEBI:49870 name: antimonous acid alt_id: CHEBI:30296 alt_id: CHEBI:49869 def: "An antimony oxoacid that has formula H3O3Sb." [] synonym: "stiborous acid" RELATED [IUPAC:] synonym: "trihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3SbO3" RELATED [IUPAC:] synonym: "[Sb(OH)3]" RELATED [IUPAC:] synonym: "TRIHYDROXYANTIMONITE(III)" RELATED [ChemIDplus:] synonym: "antimonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SZOADBKOANDULT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:558348 "Gmelin Registry Number" xref: PDBeChem:SBO "PDBeChem" is_a: CHEBI:36920 [Term] id: CHEBI:30299 name: stibonous acid def: "An antimony oxoacid that has formula H3O2Sb." [] synonym: "H2SbHO2" RELATED [IUPAC:] synonym: "[SbH(OH)2]" RELATED [IUPAC:] synonym: "stibonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBTHKWWCCRSFOA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30298 name: stibonic acid def: "An antimony oxoacid that has formula H3O3Sb." [] synonym: "hydridodihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[SbHO(OH)2]" RELATED [IUPAC:] synonym: "H2SbHO3" RELATED [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXJFXEYOZNYMMJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30300 name: stibinic acid def: "An antimony oxoacid that has formula H3O2Sb." [] synonym: "[SbH2O(OH)]" RELATED [IUPAC:] synonym: "stibinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HSbH2O2" RELATED [IUPAC:] synonym: "dihydridohydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZAMPYHMUSARJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30301 name: stibinous acid def: "An antimony oxoacid that has formula H3OSb." [] synonym: "stibinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[SbH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SbOH" RELATED [NIST Chemistry WebBook:] synonym: "HSbH2O" RELATED [IUPAC:] synonym: "H3OSb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXLZJIZKWZNCAE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:362158 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14798-33-5 "CAS Registry Number" is_a: CHEBI:36920 [Term] id: CHEBI:33425 name: halogen oxoacid synonym: "halogen oxoacids" RELATED [ChEBI:] synonym: "halogen oxoacid" EXACT [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:24471 [Term] id: CHEBI:33426 name: chlorine oxoacid synonym: "chlorine oxoacid" EXACT [ChEBI:] synonym: "chlorine oxoacids" RELATED [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:23117 relationship: is_conjugate_acid_of CHEBI:33437 [Term] id: CHEBI:17322 name: chloric acid alt_id: CHEBI:23113 alt_id: CHEBI:3607 def: "A chlorine oxoacid that has formula ClHO3." [] synonym: "HClO3" RELATED [IUPAC:] synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO2(OH)]" RELATED [IUPAC:] synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorsaeure" RELATED [ChEBI:] synonym: "Chloric acid" EXACT [KEGG COMPOUND:] synonym: "ClHO3" RELATED FORMULA [ChEBI:] synonym: "HClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OCl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7790-93-4 "CAS Registry Number" xref: Gmelin:1492 "Gmelin Registry Number" xref: ChEMBL:743172 "ChEMBL COMPOUND" xref: ChemIDplus:7790-93-4 "CAS Registry Number" xref: KEGG COMPOUND:7790-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C01485 "KEGG COMPOUND" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:49709 [Term] id: CHEBI:29883 name: chloryl group synonym: "chloryl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-ClO2" RELATED [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17322 is_a: CHEBI:24433 [Term] id: CHEBI:29885 name: dioxo-lambda(5)-chloranyloxy group synonym: "dioxo-lambda(5)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OClO2" RELATED [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17322 is_a: CHEBI:24433 [Term] id: CHEBI:23109 name: chlorates is_a: CHEBI:17322 [Term] id: CHEBI:29219 name: chlorous acid alt_id: CHEBI:3618 alt_id: CHEBI:23163 def: "A chlorine oxoacid that has formula ClHO2." [] synonym: "hydroxidooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO(OH)]" RELATED [IUPAC:] synonym: "HOClO" RELATED [NIST Chemistry WebBook:] synonym: "HClO2" RELATED [IUPAC:] synonym: "chlorige Saeure" RELATED [ChEBI:] synonym: "chlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO2" RELATED FORMULA [ChEBI:] synonym: "HClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OCl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1347485 "ChEMBL COMPOUND" xref: Gmelin:1267 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13898-47-0 "CAS Registry Number" xref: ChemIDplus:13898-47-0 "CAS Registry Number" xref: KEGG COMPOUND:C01486 "KEGG COMPOUND" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:17441 [Term] id: CHEBI:29878 name: chlorosyl group synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-ClO" RELATED [IUPAC:] synonym: "OCl-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29219 is_a: CHEBI:24433 [Term] id: CHEBI:29884 name: oxo-lambda(3)-chloranyloxy group synonym: "-OClO" RELATED [IUPAC:] synonym: "oxo-lambda(3)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29219 is_a: CHEBI:24433 [Term] id: CHEBI:23118 name: chlorites is_a: CHEBI:29219 [Term] id: CHEBI:24757 name: hypochlorous acid def: "A weak, unstable acid with formula HOCl, which is the active form of chlorine in water." [] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlor(I)-saeure" RELATED [ChEBI:] synonym: "HOCl" RELATED [IUPAC:] synonym: "hypochlorous acid" EXACT [UniProt:] synonym: "[ClOH]" RELATED [IUPAC:] synonym: "HClO" RELATED [IUPAC:] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypochloric acid" RELATED [ChEBI:] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypochlorige Saeure" RELATED [ChEBI:] synonym: "ClHO" RELATED FORMULA [ChEBI:] synonym: "OCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWPPOHNGKGFGJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-92-3 "CAS Registry Number" xref: ChEMBL:1138997 "ChEMBL COMPOUND" xref: Gmelin:688 "Gmelin Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: NIST Chemistry WebBook:7790-92-3 "CAS Registry Number" is_a: CHEBI:26523 is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:29222 [Term] id: CHEBI:29879 name: chlorooxy group synonym: "chlorooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OCl" RELATED [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24757 is_a: CHEBI:24433 [Term] id: CHEBI:29221 name: perchloric acid def: "A chlorine oxoacid that has formula ClHO4." [] synonym: "Perchlorsaeure" RELATED [ChEBI:] synonym: "HClO4" RELATED [IUPAC:] synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO3(OH)]" RELATED [IUPAC:] synonym: "Ueberchlorsaeure" RELATED [ChEBI:] synonym: "ClHO4" RELATED FORMULA [ChEBI:] synonym: "[H]OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7601-90-3 "CAS Registry Number" xref: ChEMBL:743173 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7601-90-3 "CAS Registry Number" xref: Gmelin:2137 "Gmelin Registry Number" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:49706 [Term] id: CHEBI:29877 name: perchloryl group synonym: "perchloryl" RELATED [IUPAC:] synonym: "-ClO3" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29221 is_a: CHEBI:24433 [Term] id: CHEBI:29895 name: trioxo-lambda(7)-chloranyloxy group synonym: "-OClO3" RELATED [ChEBI:] synonym: "trioxo-lambda(7)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29221 is_a: CHEBI:24433 [Term] id: CHEBI:33427 name: bromine oxoacid synonym: "bromine oxoacids" RELATED [ChEBI:] synonym: "bromine oxoacid" EXACT [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:22928 [Term] id: CHEBI:29249 name: hypobromous acid def: "A bromine oxoacid that has formula BrHO." [] synonym: "HOBr" RELATED [IUPAC:] synonym: "hydroxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HBrO" RELATED [IUPAC:] synonym: "[BrOH]" RELATED [IUPAC:] synonym: "bromanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromige Saeure" RELATED [ChEBI:] synonym: "BrHO" RELATED FORMULA [ChEBI:] synonym: "OBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUILPNURFADTPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1041 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13517-11-8 "CAS Registry Number" xref: ChemIDplus:13517-11-8 "CAS Registry Number" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29250 [Term] id: CHEBI:29872 name: bromooxy group synonym: "-OBr" RELATED [IUPAC:] synonym: "bromooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29249 is_a: CHEBI:24433 [Term] id: CHEBI:29247 name: bromous acid def: "A bromine oxoacid that has formula BrHO2." [] synonym: "bromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[BrO(OH)]" RELATED [IUPAC:] synonym: "HBrO2" RELATED [IUPAC:] synonym: "hydroxidooxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "BrHO2" RELATED FORMULA [ChEBI:] synonym: "[H]OBr=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKSMCEUSSQTGBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29248 [Term] id: CHEBI:29871 name: bromosyl group synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-BrO" RELATED [IUPAC:] synonym: "OBr-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29247 is_a: CHEBI:24433 [Term] id: CHEBI:29882 name: oxo-lambda(3)-bromanyloxy group synonym: "oxo-lambda(3)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OBrO" RELATED [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29247 is_a: CHEBI:24433 [Term] id: CHEBI:49382 name: bromic acid alt_id: CHEBI:22924 alt_id: CHEBI:49377 def: "A bromine oxoacid that has formula BrHO3." [] synonym: "hydroxidodioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "[BrO2(OH)]" RELATED [IUPAC:] synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromsaeure" RELATED [ChEBI:] synonym: "HBrO3" RELATED [IUPAC:] synonym: "BROMIC ACID" EXACT [PDBeChem:] synonym: "BrHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OBr(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBWCPKPHAZSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:743174 "ChEMBL COMPOUND" xref: ChemIDplus:7789-31-3 "CAS Registry Number" xref: Gmelin:25861 "Gmelin Registry Number" xref: PDBeChem:202 "PDBeChem" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29223 [Term] id: CHEBI:29892 name: dioxo-lambda(5)-bromanyloxy group synonym: "dioxo-lambda(5)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OBrO2" RELATED [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49382 is_a: CHEBI:24433 [Term] id: CHEBI:29881 name: bromyl group synonym: "dioxo-lambda(5)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-BrO2" RELATED [IUPAC:] synonym: "bromyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49382 is_a: CHEBI:24433 [Term] id: CHEBI:29245 name: perbromic acid def: "A bromine oxoacid that has formula BrHO4." [] synonym: "hydroxidotrioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "perbromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HBrO4" RELATED [IUPAC:] synonym: "[BrO3(OH)]" RELATED [IUPAC:] synonym: "BrHO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLYCMZGLHLKPPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49524 "Gmelin Registry Number" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29246 [Term] id: CHEBI:29891 name: perbromyl group synonym: "trioxo-lambda(7)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "perbromyl" RELATED [IUPAC:] synonym: "-BrO3" RELATED [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29245 is_a: CHEBI:24433 [Term] id: CHEBI:29894 name: trioxo-lambda(7)-bromanyloxy group synonym: "-OBrO3" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29245 is_a: CHEBI:24433 [Term] id: CHEBI:33428 name: iodine oxoacid synonym: "iodine oxoacids" RELATED [ChEBI:] synonym: "iodine oxoacid" EXACT [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:24860 [Term] id: CHEBI:29229 name: iodous acid def: "An iodine oxoacid that has formula HIO2." [] synonym: "[IO(OH)]" RELATED [IUPAC:] synonym: "iodous acid" EXACT [IUPAC:] synonym: "hydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(3)-iodanone" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO2" RELATED [ChEBI:] synonym: "HOIO" RELATED [IUPAC:] synonym: "HIO2" RELATED FORMULA [ChEBI:] synonym: "[H]OI=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPSOCQMBCNWFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239609 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29230 [Term] id: CHEBI:29897 name: iodosyl group synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-IO" RELATED [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29229 is_a: CHEBI:24433 [Term] id: CHEBI:29905 name: oxo-lambda(3)-iodanyloxy group synonym: "-OIO" RELATED [IUPAC:] synonym: "oxo-lambda(3)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29229 is_a: CHEBI:24433 [Term] id: CHEBI:29231 name: hypoiodous acid def: "An iodine oxoacid that has formula HIO." [] synonym: "HOI" RELATED [IUPAC:] synonym: "hydroxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypoiodous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[IOH]" RELATED [IUPAC:] synonym: "iodanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypoiodige Saeure" RELATED [ChEBI:] synonym: "HIO" RELATED FORMULA [ChEBI:] synonym: "OI" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEOVEUCEIQCBKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14332-21-9 "CAS Registry Number" xref: Gmelin:1173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14332-21-9 "CAS Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29232 [Term] id: CHEBI:29898 name: iodooxy group synonym: "-OI" RELATED [ChEBI:] synonym: "iodooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29231 is_a: CHEBI:24433 [Term] id: CHEBI:24857 name: iodic acid def: "An iodine oxoacid that has formula HIO3." [] synonym: "hydroxy-lambda(5)-iodanedione" EXACT IUPAC_NAME [IUPAC:] synonym: "Iodsaeure" RELATED [ChEBI:] synonym: "trioxoiodic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO3" RELATED [IUPAC:] synonym: "hydroxidodioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen trioxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "HOIO2" RELATED [IUPAC:] synonym: "iodic acid" EXACT [IUPAC:] synonym: "[IO2(OH)]" RELATED [IUPAC:] synonym: "HIO3" RELATED FORMULA [ChEBI:] synonym: "[H]OI(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICIWUVCWSCSTAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-68-5 "CAS Registry Number" xref: Gmelin:25646 "Gmelin Registry Number" xref: ChEMBL:743175 "ChEMBL COMPOUND" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29226 [Term] id: CHEBI:24856 name: iodates is_a: CHEBI:24857 [Term] id: CHEBI:29909 name: dioxo-lambda(5)-iodanyloxy group synonym: "dioxo-lambda(5)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OIO2" RELATED [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24857 is_a: CHEBI:24433 [Term] id: CHEBI:29904 name: iodyl group synonym: "-IO2" RELATED [IUPAC:] synonym: "iodyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(5)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24857 is_a: CHEBI:24433 [Term] id: CHEBI:29149 name: periodic acid def: "An iodine oxoacid that has formula HIO4." [] synonym: "HOIO3" RELATED [IUPAC:] synonym: "[IO3(OH)]" RELATED [IUPAC:] synonym: "periodic acid" EXACT [IUPAC:] synonym: "hydroxy-lambda(7)-iodanetrione" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetraoxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO4" RELATED [IUPAC:] synonym: "Ueberiodsaeure" RELATED [ChEBI:] synonym: "Periodsaeure" RELATED [ChEBI:] synonym: "HIO4" RELATED FORMULA [ChEBI:] synonym: "[H]OI(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KHIWWQKSHDUIBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13444-71-8 "CAS Registry Number" xref: ChEMBL:743176 "ChEMBL COMPOUND" xref: Gmelin:25967 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:49826 [Term] id: CHEBI:29908 name: periodyl group synonym: "trioxo-lambda(7)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-IO3" RELATED [ChEBI:] synonym: "periodyl" RELATED [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29149 is_a: CHEBI:24433 [Term] id: CHEBI:29911 name: trioxo-lambda(7)-iodanyloxy group synonym: "trioxo-lambda(7)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OIO3" RELATED [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29149 is_a: CHEBI:24433 [Term] id: CHEBI:29150 name: orthoperiodic acid def: "An iodine oxoacid that has formula H5IO6." [] synonym: "pentahydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "H5IO6" RELATED [IUPAC:] synonym: "orthoperiodic acid" EXACT [IUPAC:] synonym: "pentahydrogen hexaoxoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxoiodic(5-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO(OH)5]" RELATED [IUPAC:] synonym: "pentahydroxy-lambda(7)-iodanone" EXACT IUPAC_NAME [IUPAC:] synonym: "H5IO6" RELATED FORMULA [ChemIDplus:] synonym: "OI(O)(O)(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10450-60-9 "CAS Registry Number" xref: Gmelin:49740 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:33446 [Term] id: CHEBI:47863 name: fluorine oxoacid is_a: CHEBI:33425 is_a: CHEBI:24062 [Term] id: CHEBI:47862 name: fluorous acid def: "A fluorine oxoacid that has formula FHO2." [] synonym: "fluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "F(O)OH" RELATED [IUPAC:] synonym: "hydroxy-lambda(3)-fluoranone" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidofluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "FHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[F]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FHO2/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBQUQZRAYSEST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2175052 "Gmelin Registry Number" is_a: CHEBI:47863 relationship: is_conjugate_acid_of CHEBI:47861 [Term] id: CHEBI:30241 name: fluorosyl group synonym: "fluorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-FO" RELATED [IUPAC:] synonym: "OF-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-fluoranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47862 is_a: CHEBI:24433 [Term] id: CHEBI:47864 name: hypofluorous acid def: "A fluorine oxoacid that has formula FHO." [] synonym: "FOH" RELATED [IUPAC:] synonym: "hypofluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HOF" RELATED [IUPAC:] synonym: "fluoridohydridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoranol" EXACT IUPAC_NAME [IUPAC:] synonym: "FHO" RELATED FORMULA [ChEBI:] synonym: "[H]OF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=AQYSYJUIMQTRMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14034-79-8 "CAS Registry Number" xref: Gmelin:539 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14034-79-8 "CAS Registry Number" is_a: CHEBI:47863 relationship: is_conjugate_acid_of CHEBI:30244 [Term] id: CHEBI:33484 name: chalcogen oxoacid synonym: "chalcogen oxoacids" RELATED [ChEBI:] synonym: "chalcogen oxoacid" EXACT [ChEBI:] is_a: CHEBI:33304 is_a: CHEBI:24833 [Term] id: CHEBI:33402 name: sulfur oxoacid synonym: "oxoacids of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoacids" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:33484 [Term] id: CHEBI:26836 name: sulfuric acid def: "A sulfur oxoacid that has formula H2O4S." [] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphuric acid" RELATED [MolBase:] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid" EXACT [ChEBI:] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)2]" RELATED [IUPAC:] synonym: "H2SO4" RELATED [IUPAC:] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S(OH)2O2]" RELATED [MolBase:] synonym: "H2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:4 "MolBase" xref: ChEMBL:670645 "ChEMBL COMPOUND" xref: Gmelin:2122 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7664-93-9 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:45696 [Term] id: CHEBI:29825 name: sulfonyl group synonym: "sulfuryl" EXACT IUPAC_NAME [IUPAC:] synonym: ">SO2" RELATED [IUPAC:] synonym: "dioxo-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-lambda(6)-sulfanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26836 is_a: CHEBI:33246 is_a: CHEBI:51100 [Term] id: CHEBI:29837 name: sulfonylbis(oxy) group synonym: "-O-S(O)2-O-" RELATED [IUPAC:] synonym: "sulfonylbis(oxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26836 is_a: CHEBI:33246 [Term] id: CHEBI:48854 name: sulfurous acid alt_id: CHEBI:9344 alt_id: CHEBI:26837 def: "A sulfur oxoacid that has formula H2O3S." [] synonym: "schweflige Saeure" RELATED [ChemIDplus:] synonym: "sulphurous acid" RELATED [ChemIDplus:] synonym: "acido sulfuroso" RELATED [ChEBI:] synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide sulfureux" RELATED [ChEBI:] synonym: "S(O)(OH)2" RELATED [IUPAC:] synonym: "Sulfite" RELATED [KEGG COMPOUND:] synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SO3" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO(OH)2]" RELATED [IUPAC:] synonym: "H2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:743238 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00094 "KEGG COMPOUND" xref: UM-BBD:c0348 "UM-BBD compID" xref: ChemIDplus:7782-99-2 "CAS Registry Number" xref: Gmelin:1458 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:29214 is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:17137 [Term] id: CHEBI:48855 name: sulfino group synonym: "HO-S(O)-" RELATED [IUPAC:] synonym: "-S(O)-OH" RELATED [IUPAC:] synonym: "sulfino" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48854 relationship: is_substituent_group_from CHEBI:29213 is_a: CHEBI:24433 [Term] id: CHEBI:26823 name: sulfites is_a: CHEBI:48854 [Term] id: CHEBI:48857 name: sulfite salt is_a: CHEBI:26823 [Term] id: CHEBI:29208 name: dithionic acid def: "A sulfur oxoacid that has formula H2O6S2." [] synonym: "hypodisulfuric acid" RELATED [IUPAC:] synonym: "1,4-dihydrido-2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)(O)2SS(O)2(OH)]" RELATED [IUPAC:] synonym: "dithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(hydroxidodioxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O6" RELATED [IUPAC:] synonym: "H2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82514 "Gmelin Registry Number" xref: ChemIDplus:14970-71-9 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33486 [Term] id: CHEBI:29210 name: trithionic acid def: "A sulfur oxoacid that has formula H2O6S3." [] synonym: "H2S3O6" RELATED [IUPAC:] synonym: "[(HO)(O)2SSS(O)2(OH)]" RELATED [IUPAC:] synonym: "trithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trithionsaeure" RELATED [ChEBI:] synonym: "1,5-dihydrido-2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)SS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217937 "Gmelin Registry Number" xref: ChemIDplus:27621-39-2 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33483 [Term] id: CHEBI:16853 name: tetrathionic acid alt_id: CHEBI:9504 def: "A sulfur oxoacid that has formula H2O6S4." [] synonym: "tetrathionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-dihydrido-2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S4O6" RELATED [IUPAC:] synonym: "Tetrathionsaeure" RELATED [ChEBI:] synonym: "[(HO)(O)2SSSS(O)2(OH)]" RELATED [IUPAC:] synonym: "Tetrathionic acid" EXACT [KEGG COMPOUND:] synonym: "H2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)SSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164963 "Gmelin Registry Number" xref: ChemIDplus:13760-29-7 "CAS Registry Number" xref: UM-BBD:c0571 "UM-BBD compID" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33113 [Term] id: CHEBI:29253 name: dithionous acid def: "A sulfur oxoacid that has formula H2O4S2." [] synonym: "1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(hydroxidooxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionige Saeure" RELATED [ChEBI:] synonym: "[(HO)(O)SS(O)(OH)]" RELATED [IUPAC:] synonym: "hypodisulfurous acid" RELATED [IUPAC:] synonym: "H2S2O4" RELATED [IUPAC:] synonym: "H2O4S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217639 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33487 [Term] id: CHEBI:29211 name: disulfuric acid def: "A sulfur oxoacid that has formula H2O7S2." [] synonym: "[(HO)S(O)2OS(O)2(OH)]" RELATED [IUPAC:] synonym: "Pyrosulfuric acid" RELATED [ChemIDplus:] synonym: "disulphuric acid" RELATED [ChEBI:] synonym: "disulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O7" RELATED [IUPAC:] synonym: "H2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNGKCDDZUSWLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:779496 "ChEMBL COMPOUND" xref: ChemIDplus:7783-05-3 "CAS Registry Number" is_a: CHEBI:33402 [Term] id: CHEBI:29213 name: sulfinic acid def: "A sulfur oxoacid that has formula H2O2S." [] synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "HSHO2" RELATED [IUPAC:] synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[SHO(OH)]" RELATED [IUPAC:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=BUUPQKDIAURBJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404610 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:9341 [Term] id: CHEBI:29214 name: sulfonic acid def: "A sulfur oxoacid that has formula H2O3S." [] synonym: "sulphonic acid" RELATED [ChEBI:] synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "HSHO3" RELATED [IUPAC:] synonym: "acide sulfonique" RELATED [ChEBI:] synonym: "[SHO2(OH)]" RELATED [IUPAC:] synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfonsaeure" RELATED [ChEBI:] synonym: "H2O3S" RELATED FORMULA [ChEBI:] synonym: "[H]S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDHFUVZGWQCTTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1404640 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33543 relationship: is_tautomer_of CHEBI:48854 [Term] id: CHEBI:29922 name: sulfo group synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-S(O)2(OH)" RELATED [IUPAC:] synonym: "sulfo" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFO GROUP" EXACT [PDBeChem:] synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] xref: PDBeChem:SFO "PDBeChem" relationship: is_substituent_group_from CHEBI:29214 is_a: CHEBI:33246 [Term] id: CHEBI:29286 name: peroxysulfuric acid def: "A sulfur oxoacid that has formula H2O5S." [] synonym: "Caro's acid" RELATED [ChemIDplus:] synonym: "(dioxidanido)hydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)(OOH)]" RELATED [IUPAC:] synonym: "peroxysulfuric acid" EXACT [IUPAC:] synonym: "peroxomonosulphuric acid" RELATED [ChemIDplus:] synonym: "H2SO5" RELATED [IUPAC:] synonym: "peroxymonosulfuric acid" RELATED [ChemIDplus:] synonym: "H2O5S" RELATED FORMULA [ChEBI:] synonym: "[H]OOS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7722-86-3 "CAS Registry Number" xref: Gmelin:101039 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33523 [Term] id: CHEBI:29407 name: hydroxidotrioxidosulfur(.) def: "A sulfur oxoacid that has formula HO4S." [] synonym: "[SO3(OH)](.)" RELATED [ChEBI:] synonym: "hydroxidotrioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSO3(.)" RELATED [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS([O])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIAGBSSWEZDNMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239875 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29406 [Term] id: CHEBI:33536 name: dihydroxidosulfur def: "A sulfur oxoacid that has formula H2O2S." [] synonym: "dihydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoxylic acid" RELATED [ChEBI:] synonym: "sulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SO2" RELATED [IUPAC:] synonym: "[S(OH)2]" RELATED [IUPAC:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]OSO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1452 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33538 [Term] id: CHEBI:33540 name: thiosulfuric acid synonym: "thiosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33541 [Term] id: CHEBI:29279 name: sulfurothioic O-acid def: "A thiosulfuric acid that has formula H2O3S2." [] synonym: "sulfurothioic O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO(OH)2S]" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=S)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239831 "Gmelin Registry Number" xref: ChEMBL:782593 "ChEMBL COMPOUND" relationship: is_tautomer_of CHEBI:5587 is_a: CHEBI:33540 [Term] id: CHEBI:29828 name: sulfonothioyl group synonym: "sulfonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxosulfanylidene-lambda(6)-sulfanediyl" RELATED [ChEBI:] synonym: ">S(=O)(=S)" RELATED [IUPAC:] synonym: "OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:29279 [Term] id: CHEBI:5587 name: sulfurothioic S-acid def: "A thiosulfuric acid that has formula H2O3S2." [] synonym: "H2S2O3" RELATED [KEGG COMPOUND:] synonym: "H2S2O3" RELATED [IUPAC:] synonym: "thiosulfuric acid" RELATED [UniProt:] synonym: "[SO2(OH)(SH)]" RELATED [IUPAC:] synonym: "thiosulfuric acid" RELATED [IUPAC:] synonym: "sulfurothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidosulfanidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OS(=O)(=O)S[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05529 "KEGG COMPOUND" xref: Gmelin:184563 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:29279 is_a: CHEBI:33540 relationship: is_conjugate_acid_of CHEBI:33539 [Term] id: CHEBI:35926 name: thiosulfurous acid def: "A sulfur oxoacid that has formula H2O2S2." [] synonym: "thioschweflige Saeure" RELATED [ChEBI:] synonym: "hydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfurous acid" EXACT [IUPAC:] synonym: "[SO(OH)(SH)]" RELATED [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OS(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:184467 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:35944 relationship: is_tautomer_of CHEBI:50152 [Term] id: CHEBI:29268 name: peroxydisulfuric acid def: "A sulfur oxoacid that has formula H2O8S2." [] synonym: "peroxydisulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-peroxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)S(O)2OOS(O)2(OH)]" RELATED [IUPAC:] synonym: "H2S2O8" RELATED [IUPAC:] synonym: "H2O8S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)OOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JRKICGRDRMAZLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:782114 "ChEMBL COMPOUND" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29267 [Term] id: CHEBI:50152 name: sulfurothionous O,O-acid def: "A sulfur oxoacid that has formula H2O2S2." [] synonym: "dihydroxido(sulfanediiodo)sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OS(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239729 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_tautomer_of CHEBI:35926 [Term] id: CHEBI:29827 name: sulfinothioyl group synonym: "sulfanylidene-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">S=S" RELATED [IUPAC:] synonym: "sulfinothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50152 is_a: CHEBI:24433 [Term] id: CHEBI:50493 name: dithiosulfuric acid synonym: "sulfurodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33402 [Term] id: CHEBI:50494 name: sulfurodithioic O,O-acid def: "A dithiosulfuric acid that has formula H2O2S3." [] synonym: "sulfurodithioic O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=S)(=S)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBBGWUQJYXTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50493 relationship: is_enantiomer_of CHEBI:50495 [Term] id: CHEBI:29835 name: sulfonodithioyl group synonym: "bis(sulfanylidene)-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiosulfonyl" RELATED [IUPAC:] synonym: "sulfonodithioyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">S(=S)2" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:50494 [Term] id: CHEBI:50495 name: sulfurodithioic S,S-acid def: "A dithiosulfuric acid that has formula H2O2S3." [] synonym: "sulfurodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S3" RELATED FORMULA [ChEBI:] synonym: "[H]SS(=O)(=O)S[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBBGWUQJYXTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50493 relationship: is_enantiomer_of CHEBI:50494 [Term] id: CHEBI:29252 name: disulfurous acid def: "A sulfur oxoacid that has formula H2O5S2." [] synonym: "disulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O5" RELATED [IUPAC:] synonym: "[(HO)(O)2SS(O)OH]" RELATED [IUPAC:] synonym: "dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)" RELATED [IUPAC:] synonym: "H2O5S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBZKQQHYRPRKNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33402 [Term] id: CHEBI:51964 name: amidimidosulfurous acid def: "A sulfur oxoacid that has formula H4N2OS." [] synonym: "amidimidosulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2OS" RELATED FORMULA [ChEBI:] synonym: "NS(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4N2OS/c1-4(2)3/h(H4,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUHCDOWGHUWBIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33402 [Term] id: CHEBI:48254 name: S-aminosulfinimidoyl group synonym: "-S(=NH)-NH2" RELATED [IUPAC:] synonym: "S-aminosulfinimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:51964 [Term] id: CHEBI:33489 name: selenium oxoacid synonym: "selenium oxoacids" RELATED [ChEBI:] synonym: "oxoacids of selenium" RELATED [ChEBI:] synonym: "selenium oxoacid" EXACT [ChEBI:] is_a: CHEBI:26628 is_a: CHEBI:33484 [Term] id: CHEBI:18170 name: selenic acid alt_id: CHEBI:9088 alt_id: CHEBI:26624 def: "A selenium oxoacid that has formula H2O4Se." [] synonym: "selenic acid" EXACT [UniProt:] synonym: "dihydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SeO4" RELATED [IUPAC:] synonym: "[SeO2(OH)2]" RELATED [IUPAC:] synonym: "Selenic acid" EXACT [KEGG COMPOUND:] synonym: "H2O4Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]O[Se](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:C05697 "KEGG COMPOUND" is_a: CHEBI:33489 relationship: is_conjugate_acid_of CHEBI:33490 [Term] id: CHEBI:26623 name: selenates is_a: CHEBI:18170 [Term] id: CHEBI:26642 name: selenous acid def: "A selenium oxoacid that has formula H2O3Se." [] synonym: "[SeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenous acid" EXACT [UniProt:] synonym: "selenous acid" EXACT [ChEBI:] synonym: "selenige Saeure" RELATED [ChEBI:] synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "selenious acid" RELATED [ChemIDplus:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "O[Se](O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25856 "Gmelin Registry Number" xref: ChemIDplus:7783-00-8 "CAS Registry Number" is_a: CHEBI:33489 relationship: is_conjugate_acid_of CHEBI:29924 [Term] id: CHEBI:26626 name: selenites def: "Salts and esters of selenous acid." [] relationship: has_functional_parent CHEBI:26642 is_a: CHEBI:26628 [Term] id: CHEBI:48840 name: selenite salts def: "Salts of selenous acid." [] synonym: "selenite salt" RELATED [ChEBI:] synonym: "Selenitsalze" RELATED [ChEBI:] synonym: "Selenitsalz" RELATED [ChEBI:] is_a: CHEBI:26626 [Term] id: CHEBI:48843 name: disodium selenite def: "A selenite salt that has formula Na2O3Se." [] synonym: "disodium selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumselenit" RELATED [ChemIDplus:] synonym: "sodium selenite" RELATED [ChemIDplus:] synonym: "Na2O3Se" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVTBRVFYZUCAKH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:30272 "Gmelin Registry Number" xref: ChemIDplus:10102-18-8 "CAS Registry Number" xref: ChEMBL:285238 "ChEMBL COMPOUND" is_a: CHEBI:48840 [Term] id: CHEBI:48841 name: selenite esters def: "Esters of selenous acid." [] synonym: "selenite ester" RELATED [ChEBI:] is_a: CHEBI:26626 [Term] id: CHEBI:48842 name: dimethyl selenite def: "A selenite ester that has formula C2H6O3Se." [] synonym: "dimethyl selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O3Se" RELATED FORMULA [ChEBI:] synonym: "CO[Se](=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3Se/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTEFHFJOCXLHIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1700257 "Beilstein Registry Number" xref: Gmelin:240084 "Gmelin Registry Number" is_a: CHEBI:48841 [Term] id: CHEBI:29217 name: selenonic acid def: "A selenium oxoacid that has formula H2O3Se." [] synonym: "selenonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridohydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeHO2(OH)]" RELATED [IUPAC:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBRSXICUEVGXAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33489 [Term] id: CHEBI:29923 name: selenono group synonym: "-Se(O)2(OH)" RELATED [IUPAC:] synonym: "hydroxydioxo-lambda(6)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenono" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyselenonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:29217 [Term] id: CHEBI:29218 name: seleninic acid def: "A selenium oxoacid that has formula H2O2Se." [] synonym: "hydridohydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "seleninic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HSeHO2" RELATED [IUPAC:] synonym: "[SeHO(OH)]" RELATED [IUPAC:] synonym: "H2O2Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2Se/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKWPETUFDRUCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33489 [Term] id: CHEBI:33519 name: tellurium oxoacid synonym: "tellurium oxoacids" RELATED [ChEBI:] synonym: "tellurium oxoacid" EXACT [ChEBI:] synonym: "oxoacids of tellurium" RELATED [ChEBI:] is_a: CHEBI:33484 is_a: CHEBI:33305 [Term] id: CHEBI:30461 name: orthotelluric acid def: "A tellurium oxoacid that has formula H6O6Te." [] synonym: "orthotelluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthotellursaeure" RELATED [ChEBI:] synonym: "H6TeO6" RELATED [IUPAC:] synonym: "tellurium hydroxide" RELATED [ChemIDplus:] synonym: "hexahydroxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "telluric(VI) acid" RELATED [ChemIDplus:] synonym: "[Te(OH)6]" RELATED [IUPAC:] synonym: "H6O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7803-68-1 "CAS Registry Number" xref: Gmelin:2619 "Gmelin Registry Number" xref: Gmelin:240161 "Gmelin Registry Number" xref: Gmelin:240160 "Gmelin Registry Number" xref: MolBase:1641 "MolBase" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:36293 [Term] id: CHEBI:30463 name: telluric acid def: "A tellurium oxoacid that has formula H2O4Te." [] synonym: "telluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2TeO4" RELATED [IUPAC:] synonym: "[TeO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tellursaeure" RELATED [ChEBI:] synonym: "H2O4Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130511 "Gmelin Registry Number" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:36287 [Term] id: CHEBI:30467 name: tellurinic acid def: "A tellurium oxoacid that has formula H2O2Te." [] synonym: "tellurinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridohydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "HTeHO2" RELATED [IUPAC:] synonym: "[TeHO(OH)]" RELATED [IUPAC:] synonym: "H2O2Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2Te/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPRQZTSLFHADSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33519 [Term] id: CHEBI:30466 name: telluronic acid def: "A tellurium oxoacid that has formula H2O3Te." [] synonym: "[TeHO2(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "Telluronsaeure" RELATED [ChEBI:] synonym: "telluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HTeHO3" RELATED [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTIASHZBHWDSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33519 [Term] id: CHEBI:30465 name: tellurous acid def: "A tellurium oxoacid that has formula H2O3Te." [] synonym: "tellurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2TeO3" RELATED [IUPAC:] synonym: "tellurige Saeure" RELATED [ChEBI:] synonym: "[TeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25627 "Gmelin Registry Number" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:33522 [Term] id: CHEBI:33145 name: boron oxoacid synonym: "oxoacids of boron" RELATED [ChEBI:] synonym: "boron oxoacid" EXACT [ChEBI:] synonym: "boron oxoacids" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:22916 [Term] id: CHEBI:38269 name: boronic acids def: "Compounds having the structure RB(OH)2." [] synonym: "boronic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2O2R" RELATED FORMULA [ChEBI:] synonym: "OB(O)[*]" RELATED SMILES [ChEBI:] xref: Wikipedia:Boronic_acid "Wikipedia" is_a: CHEBI:33145 [Term] id: CHEBI:38267 name: boronic acid def: "The simplest boronic acid, consisting of borane with two of the hydrogens substituted by hydroxy groups." [] synonym: "dihydroxyborane" EXACT IUPAC_NAME [IUPAC:] synonym: "BH(OH)2" RELATED [IUPAC:] synonym: "boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3O2" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADPBFCGQRWHPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13780-71-7 "CAS Registry Number" xref: Reaxys:11573126 "Reaxys Registry Number" xref: Gmelin:141308 "Gmelin Registry Number" is_a: CHEBI:38269 [Term] id: CHEBI:44923 name: phenylboronic acid alt_id: CHEBI:38271 alt_id: CHEBI:44922 def: "A boronic acid that has formula C6H7BO2." [] synonym: "dihydroxy(phenyl)borane" RELATED [ChemIDplus:] synonym: "phenylboranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyldihydroxyborane" RELATED [ChemIDplus:] synonym: "phenylboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzeneboronic acid" RELATED [ChemIDplus:] synonym: "phenylboronic acid" EXACT [PDBeChem:] synonym: "PHENYL BORONIC ACID" RELATED [PDBeChem:] synonym: "C6H7BO2" RELATED FORMULA [ChEBI:] synonym: "OB(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:126143 "ChEMBL COMPOUND" xref: Patent:EP1849762 "Patent" xref: Gmelin:3328 "Gmelin Registry Number" xref: ChemIDplus:98-80-6 "CAS Registry Number" xref: Beilstein:970972 "Beilstein Registry Number" xref: PDBeChem:PBC "PDBeChem" is_a: CHEBI:38269 relationship: has_functional_parent CHEBI:38267 [Term] id: CHEBI:48661 name: 4-fluorophenylboronic acid def: "An organofluorine compound that has formula C6H6BFO2." [] synonym: "(4-fluorophenyl)boranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-fluorobenzeneboronic acid" RELATED [ChEBI:] synonym: "(4-fluorophenyl)dihydroxyborane" RELATED [ChEBI:] synonym: "(4-fluorophenyl)boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-fluorophenylboronic acid" RELATED [ChEBI:] synonym: "C6H6BFO2" RELATED FORMULA [ChEBI:] synonym: "OB(O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LBUNNMJLXWQQBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:334856 "ChEMBL COMPOUND" xref: Patent:EP1849762 "Patent" xref: Beilstein:2829653 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:44923 is_a: CHEBI:37143 [Term] id: CHEBI:38272 name: borono group synonym: "(HO)2B-" RELATED [IUPAC:] synonym: "borono" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyboryl" RELATED [IUPAC:] synonym: "dihydroxyboranyl" RELATED [IUPAC:] synonym: "-B(OH)2" RELATED [IUPAC:] synonym: "BH2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38267 is_a: CHEBI:33246 [Term] id: CHEBI:50978 name: boronate def: "A salt or ester of boronic acid." [] synonym: "boronates" RELATED [ChEBI:] is_a: CHEBI:22916 relationship: has_functional_parent CHEBI:38267 [Term] id: CHEBI:50979 name: boronate ester def: "Esters of boronic acids." [] synonym: "boronic ester" RELATED [ChEBI:] synonym: "boronate esters" RELATED [ChEBI:] synonym: "boronic esters" RELATED [ChEBI:] is_a: CHEBI:50978 [Term] id: CHEBI:50980 name: vinylboronic ester def: "A compound RB(OR')2 where R is a vinyl group." [] synonym: "vinyl boronates" RELATED [ChEBI:] synonym: "vinyl boronate" RELATED [ChEBI:] synonym: "vinyl boronic esters" RELATED [ChEBI:] is_a: CHEBI:50979 [Term] id: CHEBI:50984 name: dimethyl vinylboronate def: "A vinylboronic ester that has formula C4H9BO2." [] synonym: "dimethyl ethenylboronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9BO2" RELATED FORMULA [ChEBI:] synonym: "COB(OC)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9BO2/c1-4-5(6-2)7-3/h4H,1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MHTUGAFHHNZMNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8308193 "Beilstein Registry Number" is_a: CHEBI:50980 [Term] id: CHEBI:50982 name: alkynylboronic ester def: "A compound RB(OR')2 where R is an alkynyl group." [] synonym: "alkynyl boronate" RELATED [ChEBI:] synonym: "alkynyl boronates" RELATED [ChEBI:] is_a: CHEBI:50979 [Term] id: CHEBI:50983 name: dimethyl ethynylboronate def: "An alkynylboronic ester that has formula C4H7BO2." [] synonym: "dimethyl ethynylboronate" EXACT [ChEBI:] synonym: "C4H7BO2" RELATED FORMULA [ChEBI:] synonym: "COB(OC)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCEHYQOZTBND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13722-62-8 "CAS Registry Number" xref: Beilstein:2409586 "Beilstein Registry Number" is_a: CHEBI:50982 [Term] id: CHEBI:51636 name: 1,3,2-dioxaborolane is_a: CHEBI:50979 [Term] id: CHEBI:51640 name: benzeneboronic acid cyclic [(p-tolyloxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." [] synonym: "4-[(4-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "C16H17BO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(OCC2COB(O2)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17BO3/c1-13-7-9-15(10-8-13)18-11-16-12-19-17(20-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRQFRSZBGNKCHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2170-22-1 "CAS Registry Number" xref: Beilstein:3036273 "Beilstein Registry Number" is_a: CHEBI:51636 [Term] id: CHEBI:51644 name: benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." [] synonym: "4-((m-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "Benzeneboronic acid, cyclic ((m-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "4-[(3-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:] synonym: "Clc1cccc(OCC2COB(O2)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14BClO3/c17-13-7-4-8-14(9-13)18-10-15-11-19-16(20-15)12-5-2-1-3-6-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCBYDAHNTZBILE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3036840 "Beilstein Registry Number" xref: ChemIDplus:2170-23-2 "CAS Registry Number" is_a: CHEBI:51636 [Term] id: CHEBI:51645 name: benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." [] synonym: "4-((p-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "4-[(4-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" RELATED [ChemIDplus:] synonym: "Benzeneboronic acid, cyclic ((p-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:] synonym: "Clc1ccc(OCC2COB(O2)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14BClO3/c17-13-6-8-14(9-7-13)18-10-15-11-19-16(20-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSLLVTCJWSNEBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2170-24-3 "CAS Registry Number" xref: Beilstein:551982 "Beilstein Registry Number" is_a: CHEBI:51636 [Term] id: CHEBI:51646 name: benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." [] synonym: "2-phenyl-4-((m-tolyloxy)methyl)-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "4-[(3-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17BO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc(OCC2COB(O2)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17BO3/c1-13-6-5-9-15(10-13)18-11-16-12-19-17(20-16)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMZQKNBWZBVWKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2170-21-0 "CAS Registry Number" xref: Beilstein:3036272 "Beilstein Registry Number" is_a: CHEBI:51636 [Term] id: CHEBI:45708 name: (1R)-1-\{[(1-\{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl\}-1H-pyrrol-2-yl)carbonyl]amino\}-4-methoxybutylboronic acid is_a: CHEBI:38785 is_a: CHEBI:38269 is_a: CHEBI:26455 [Term] id: CHEBI:38270 name: borinic acids def: "Compounds having the structure RR'BOH." [] synonym: "borinic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "BHOR2" RELATED FORMULA [ChEBI:] synonym: "OB([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:38268 name: borinic acid def: "The simplest borinic acid, consisting of borane with one of the hydrogens substituted by a hydroxy group." [] synonym: "boranol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "borinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyborane" RELATED [ChEBI:] synonym: "BH2(OH)" RELATED [IUPAC:] synonym: "BH3O" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYANAUSDHIFLFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141192 "Gmelin Registry Number" xref: Reaxys:13191938 "Reaxys Registry Number" is_a: CHEBI:38270 [Term] id: CHEBI:38276 name: dimethylborinic acid def: "A borinic acid that has formula C2H7BO." [] synonym: "dimethylborinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7BO" RELATED FORMULA [ChEBI:] synonym: "CB(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7BO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HWEKVSRZLQDNFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730814 "Beilstein Registry Number" is_a: CHEBI:38270 [Term] id: CHEBI:38273 name: diboronic acid def: "A boron oxoacid that has formula B2H4O3." [] synonym: "diboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(HO)BH-O-BH(OH)" RELATED [IUPAC:] synonym: "B2H4O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O3/c3-1-5-2-4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBXDEEVJTYBRJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:59765 name: boric acids def: "Hydroxy boron compounds of general formula BxOyHz." [] is_a: CHEBI:33145 [Term] id: CHEBI:33118 name: boric acid alt_id: CHEBI:31299 alt_id: CHEBI:41248 alt_id: CHEBI:22911 def: "A member of the boric acids that has formula BH3O3." [] synonym: "Boric acid" EXACT [KEGG COMPOUND:] synonym: "BORIC ACID" EXACT [PDBeChem:] synonym: "boron trihydroxide" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "boric acid" EXACT [IUPAC:] synonym: "B(OH)3" RELATED [NIST Chemistry WebBook:] synonym: "[B(OH)3]" RELATED [MolBase:] synonym: "orthoboric acid" RELATED [NIST Chemistry WebBook:] synonym: "H3BO3" RELATED [IUPAC:] synonym: "BH3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OB(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGBXLFKZBHKPEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1644 "MolBase" xref: ChEMBL:163997 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12486 "KEGG COMPOUND" xref: KEGG COMPOUND:10043-35-3 "CAS Registry Number" xref: PDBeChem:BO3 "PDBeChem" xref: ChemIDplus:11113-50-1 "CAS Registry Number" xref: ChemIDplus:10043-35-3 "CAS Registry Number" xref: Gmelin:1585 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10043-35-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:29254 is_a: CHEBI:59765 [Term] id: CHEBI:22910 name: borates def: "Salts and esters of boric acid." [] synonym: "Borat" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:33118 is_a: CHEBI:22916 [Term] id: CHEBI:38908 name: borate salts synonym: "borate salt" RELATED [ChEBI:] synonym: "Boratsalze" RELATED [ChEBI:] is_a: CHEBI:22910 [Term] id: CHEBI:38909 name: trisodium borate def: "A borate salt that has formula BNa3O3." [] synonym: "Natriumborat" RELATED [ChEBI:] synonym: "sodium borate" RELATED [ChEBI:] synonym: "trisodium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na3BO3" RELATED [IUPAC:] synonym: "BNa3O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO3.3Na/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSVBQGMMJUBVOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:117865 "Gmelin Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38910 name: trilithium borate def: "A borate salt that has formula BLi3O3." [] synonym: "lithium borate" RELATED [ChemIDplus:] synonym: "trilithium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "Li3BO3" RELATED [IUPAC:] synonym: "BLi3O3" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO3.3Li/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIUWBIIVUYSTCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1303-94-2 "CAS Registry Number" xref: Gmelin:98036 "Gmelin Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38911 name: tripotassium borate def: "A borate salt that has formula BK3O3." [] synonym: "potassium borate" RELATED [ChemIDplus:] synonym: "boric acid, potassium salt" RELATED [ChemIDplus:] synonym: "tripotassium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "K3BO3" RELATED [IUPAC:] synonym: "BK3O3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO3.3K/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUUHFRRPHJEEKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:118954 "Gmelin Registry Number" xref: ChemIDplus:12712-38-8 "CAS Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38915 name: borate esters def: "Esters of boric acid." [] synonym: "borate ester" RELATED [ChEBI:] is_a: CHEBI:22910 [Term] id: CHEBI:38913 name: trimethyl borate def: "A borate ester that has formula C3H9BO3." [] synonym: "B(OCH3)3" RELATED [NIST Chemistry WebBook:] synonym: "Borsaeuretrimethylester" RELATED [ChEBI:] synonym: "B(OMe)3" RELATED [IUPAC:] synonym: "trimethoxyboron" RELATED [ChemIDplus:] synonym: "trimethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "(MeO)3B" RELATED [NIST Chemistry WebBook:] synonym: "Trimethylborat" RELATED [ChEBI:] synonym: "boric acid, trimethyl ester" RELATED [ChemIDplus:] synonym: "C3H9BO3" RELATED FORMULA [ChEBI:] synonym: "COB(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WRECIMRULFAWHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2551 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-43-7 "CAS Registry Number" xref: ChemIDplus:121-43-7 "CAS Registry Number" xref: Beilstein:1697939 "Beilstein Registry Number" is_a: CHEBI:38915 [Term] id: CHEBI:38916 name: triethyl borate def: "A borate ester that has formula C6H15BO3." [] synonym: "boric acid, triethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "B(OC2H5)3" RELATED [NIST Chemistry WebBook:] synonym: "Triethylborat" RELATED [ChEBI:] synonym: "triethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "triethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "triethoxyboron" RELATED [ChemIDplus:] synonym: "Borsaeuretriethylester" RELATED [ChEBI:] synonym: "B(OEt)3" RELATED [IUPAC:] synonym: "boron triethoxide" RELATED [ChemIDplus:] synonym: "C6H15BO3" RELATED FORMULA [ChEBI:] synonym: "CCOB(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSTXXYNEIHPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-46-9 "CAS Registry Number" xref: ChemIDplus:1699052 "Beilstein Registry Number" xref: NIST Chemistry WebBook:150-46-9 "CAS Registry Number" xref: Gmelin:50185 "Gmelin Registry Number" is_a: CHEBI:38915 [Term] id: CHEBI:30174 name: perboric acid def: "A boric acid that has formula H6B2O8." [] synonym: "dihydrogen tetrahydroxo-di-mu-peroxo-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2[(OH)2B(mu-OO)2B(OH)2]" RELATED [ChEBI:] synonym: "dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2B2(O2)2(OH)4" RELATED [IUPAC:] synonym: "perboric acid" EXACT [IUPAC:] synonym: "tetrahydroxo-di-(mu-peroxo)diboric(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H6B2O8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:59765 [Term] id: CHEBI:30172 name: metaboric acid def: "A boric acid that has formula B3H5O7." [] synonym: "boron oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "(HBO2)n" RELATED [IUPAC:] synonym: "-(-B(OH)O-)-n" RELATED [IUPAC:] synonym: "catena-poly[hydroxidoboron-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "metaboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "B3H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/B3H5O7/c4-1(5)9-3(8)10-2(6)7/h4-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVLTQOLISOGIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:121829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13460-50-9 "CAS Registry Number" is_a: CHEBI:59765 [Term] id: CHEBI:35605 name: carbon oxoacid synonym: "carbon oxoacids" RELATED [ChEBI:] synonym: "oxoacids of carbon" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:36963 [Term] id: CHEBI:28976 name: carbonic acid alt_id: CHEBI:23744 alt_id: CHEBI:3401 alt_id: CHEBI:13351 alt_id: CHEBI:23017 def: "A chalcocarbonic acid that has formula CH2O3." [] synonym: "Koehlensaeure" RELATED [ChEBI:] synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid" EXACT [UniProt:] synonym: "[CO(OH)2]" RELATED [IUPAC:] synonym: "H2CO3" RELATED [IUPAC:] synonym: "Dihydrogen carbonate" RELATED [KEGG COMPOUND:] synonym: "Carbonic acid" EXACT [KEGG COMPOUND:] synonym: "H2CO3" RELATED [KEGG COMPOUND:] synonym: "CH2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25554 "Gmelin Registry Number" xref: ChEMBL:743171 "ChEMBL COMPOUND" xref: ChemIDplus:463-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C01353 "KEGG COMPOUND" xref: KEGG COMPOUND:463-79-6 "CAS Registry Number" is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:17544 is_a: CHEBI:36961 [Term] id: CHEBI:31291 name: bismuth subcarbonate def: "A bismuth coordination entity that has formula CBi2O5." [] synonym: "bismuth subcarbonate" EXACT [ChemIDplus:] synonym: "dibismuth carbonate dioxide" RELATED [ChemIDplus:] synonym: "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane" RELATED [IUPAC:] synonym: "2,4-dioxa-1,5-dibismapentane-1,3,5-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "CBi2O5" RELATED FORMULA [ChEBI:] synonym: "O=[Bi]OC(=O)O[Bi]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGLUJXPJRXTKJM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5892-10-4 "CAS Registry Number" xref: Gmelin:1473121 "Gmelin Registry Number" xref: KEGG DRUG:D01757 "KEGG DRUG" xref: ChEMBL:1208336 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:37384 is_a: CHEBI:64708 [Term] id: CHEBI:23016 name: carbonates relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:36963 [Term] id: CHEBI:46722 name: carbonate ester is_a: CHEBI:23016 is_a: CHEBI:33308 [Term] id: CHEBI:34722 name: diphenyl carbonate def: "A carbonate ester that is the diphenyl ester of carbonic acid." [] synonym: "diphenyl carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyl carbonate" EXACT [KEGG COMPOUND:] synonym: "Ph2CO3" RELATED [ChEBI:] synonym: "(PhO)2CO" RELATED [ChEBI:] synonym: "carbonic acid, diphenyl ester" RELATED [ChemIDplus:] synonym: "C13H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(Oc1ccccc1)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROORDVPLFPIABK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Diphenyl_carbonate "Wikipedia" xref: Patent:WO2010001870 "Patent" xref: Patent:US2011098499 "Patent" xref: Patent:US2011245527 "Patent" xref: Patent:US2010197952 "Patent" xref: KEGG COMPOUND:102-09-0 "CAS Registry Number" xref: ChemIDplus:102-09-0 "CAS Registry Number" xref: Patent:US2011152558 "Patent" xref: Patent:CN101628874 "Patent" xref: NIST Chemistry WebBook:102-09-0 "CAS Registry Number" xref: Patent:WO2011014374 "Patent" xref: KEGG COMPOUND:C14507 "KEGG COMPOUND" xref: ChemIDplus:1074863 "Beilstein Registry Number" xref: Reaxys:1074863 "Reaxys Registry Number" xref: Patent:US2011046409 "Patent" is_a: CHEBI:46722 [Term] id: CHEBI:36596 name: dimethyl carbonate def: "An acyclic pseudoketone that has formula C3H6O3." [] synonym: "methyl carbonate" RELATED [ChemIDplus:] synonym: "dimethyl carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IEJIGPNLZYLLBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164288 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-38-6 "CAS Registry Number" xref: ChemIDplus:616-38-6 "CAS Registry Number" xref: Beilstein:635821 "Beilstein Registry Number" is_a: CHEBI:36589 is_a: CHEBI:46722 [Term] id: CHEBI:46838 name: cyclic carbonate ester synonym: "cyclic carbonate esters" RELATED [ChEBI:] is_a: CHEBI:46722 [Term] id: CHEBI:44326 name: spiro[[7-methoxy-5-methyl-1,2-dihydronaphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyloxy]-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3H-1-oxacyclopenta[a]-s-indacen-2-one]] is_a: CHEBI:46836 is_a: CHEBI:25477 is_a: CHEBI:20954 is_a: CHEBI:39430 is_a: CHEBI:46838 is_a: CHEBI:37948 [Term] id: CHEBI:48606 name: fluoren-9-ylmethyl hydrogen carbonate def: "A carbonate ester that has formula C15H12O3." [] synonym: "9H-fluoren-9-ylmethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "[H]C1(COC(O)=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FGIVSGPRGVABAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9769076 "Beilstein Registry Number" is_a: CHEBI:46722 [Term] id: CHEBI:48605 name: (fluoren-9-ylmethoxy)carbonyl group synonym: "(9H-fluoren-9-ylmethoxy)carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorenylmethoxycarbonyl group" RELATED [ChEBI:] synonym: "FMOC" RELATED [ChEBI:] synonym: "Fmoc group" RELATED [ChEBI:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48606 relationship: has_role CHEBI:51087 is_a: CHEBI:33249 [Term] id: CHEBI:50849 name: monoethyl carbonate def: "A carbonate ester that has formula C3H6O3." [] synonym: "carbonic acid monoethyl ester" RELATED [ChEBI:] synonym: "ethyl carbonate" RELATED [ChEBI:] synonym: "ethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "etabonic acid" RELATED [ChEBI:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "CCOC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQDGTJPVBWZJAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1740513 "Beilstein Registry Number" is_a: CHEBI:46722 [Term] id: CHEBI:50850 name: etabonate ester synonym: "etabonate esters" RELATED [ChEBI:] synonym: "etabonate ester" EXACT [ChEBI:] is_a: CHEBI:46722 [Term] id: CHEBI:31784 name: loteprednol etabonate def: "An etabonate ester that has formula C24H31ClO7." [] synonym: "chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31ClO7" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMKSVUSAATWOCU-HROMYWEYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01689 "KEGG DRUG" xref: ChEMBL:774816 "ChEMBL COMPOUND" xref: DrugBank:DB00873 "DrugBank" xref: KEGG DRUG:82034-46-6 "CAS Registry Number" xref: Beilstein:5461012 "Beilstein Registry Number" xref: ChemIDplus:82034-46-6 "CAS Registry Number" is_a: CHEBI:50850 relationship: has_functional_parent CHEBI:50848 relationship: has_role CHEBI:35472 is_a: CHEBI:47788 is_a: CHEBI:35346 [Term] id: CHEBI:29790 name: (hydridodioxido)oxidocarbon(.) def: "A carbon oxoacid that has formula CHO3." [] synonym: "(dioxidanido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCOOH(.)" RELATED [IUPAC:] synonym: "HOOCO(.)" RELATED [ChEBI:] synonym: "(hydridodioxido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OO[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:29788 [Term] id: CHEBI:29789 name: hydroxidodioxidocarbon(.) def: "A carbon oxoacid that has formula CHO3." [] synonym: "HOCO2(.)" RELATED [IUPAC:] synonym: "(HOCO2)(.)" RELATED [ChEBI:] synonym: "hydroxidodioxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OC([O])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1(3)4/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUXMBYIONRQQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:29376 [Term] id: CHEBI:36960 name: carbonothioic acid synonym: "thiocarbonic acid" RELATED [IUPAC:] synonym: "H2CO2S" RELATED [IUPAC:] synonym: "carbonothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35605 is_a: CHEBI:36961 [Term] id: CHEBI:36958 name: carbonothioic O,O-acid def: "A carbonothioic acid that has formula CH2O2S." [] synonym: "dihydroxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonothioic O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HO-CS-OH" RELATED [IUPAC:] synonym: "[C(OH)2S]" RELATED [ChEBI:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "OC(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=WRWHFVRDUAQRIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1847283 "Beilstein Registry Number" xref: Gmelin:100754 "Gmelin Registry Number" is_a: CHEBI:36960 relationship: is_tautomer_of CHEBI:36959 is_a: CHEBI:64708 [Term] id: CHEBI:36959 name: carbonothioic O,S-acid def: "A carbonothioic acid that has formula CH2O2S." [] synonym: "HO-CO-SH" RELATED [IUPAC:] synonym: "carbonothioic O,S-acid" EXACT [IUPAC:] synonym: "hydroxidooxidosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO(OH)(SH)]" RELATED [ChEBI:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "OC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=HDFRDWFLWVCOGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36960 relationship: is_tautomer_of CHEBI:36958 is_a: CHEBI:64708 [Term] id: CHEBI:495639 name: o-phthalaldehydic acid alt_id: CHEBI:52437 def: "A 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively." [] synonym: "3-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:] synonym: "3-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O3" RELATED FORMULA [ChEBI:] synonym: "OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKNKNWJNCOJPLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:132373 "Beilstein Registry Number" is_a: CHEBI:38831 is_a: CHEBI:35605 [Term] id: CHEBI:9391 name: talampicillin def: "A penicillanic acid ester that has formula C24H23N3O6S." [] synonym: "Talampicillin" EXACT [KEGG COMPOUND:] synonym: "3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOROUYSPFADXSN-SUWVAFIASA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE228012 "Patent" xref: Patent:US3860579 "Patent" xref: Patent:US3951954 "Patent" xref: KEGG COMPOUND:C11751 "KEGG COMPOUND" xref: KEGG COMPOUND:47747-56-8 "CAS Registry Number" xref: ChEMBL:1142736 "ChEMBL COMPOUND" xref: KEGG DRUG:D08557 "KEGG DRUG" is_a: CHEBI:51212 relationship: has_functional_parent CHEBI:28971 relationship: has_functional_parent CHEBI:495639 [Term] id: CHEBI:52141 name: squaric acid def: "A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4." [] synonym: "3,4-dihydroxy-3-cyclobutene-1,2-dione" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxycyclobut-3-ene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Diketo-3,4-dihydroxycyclobutene" RELATED [ChemIDplus:] synonym: "Quadratsaeure" RELATED [ChemIDplus:] synonym: "1,2-dioxo-3,4-dihydroxycyclobut-3-ene" RELATED [ChEBI:] synonym: "1,2-dioxo-3,4-dihydroxycyclobutene" RELATED [ChEBI:] synonym: "Quadratic acid" RELATED [ChemIDplus:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2892-51-5 "CAS Registry Number" xref: Beilstein:774275 "Beilstein Registry Number" xref: ChemIDplus:2892-51-5 "CAS Registry Number" xref: Reaxys:774275 "Reaxys Registry Number" xref: Wikipedia:Squaric_acid "Wikipedia" is_a: CHEBI:35605 is_a: CHEBI:36132 relationship: is_conjugate_acid_of CHEBI:59711 [Term] id: CHEBI:53612 name: squaric acid dibutyl ester def: "A dibutyl ether derivative of squaric acid." [] synonym: "3,4-Dibutoxy-3-cyclobutene-1,2-dione" RELATED [ChemIDplus:] synonym: "SADBE" RELATED [ChEBI:] synonym: "3,4-dibutoxycyclobut-3-ene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O4" RELATED FORMULA [ChEBI:] synonym: "CCCCOc1c(OCCCC)c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRWELTXMQSEIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1968189 "Beilstein Registry Number" xref: ChemIDplus:2892-62-8 "CAS Registry Number" xref: CiteXplore:1868701 "PubMed citation" is_a: CHEBI:3992 is_a: CHEBI:46786 relationship: has_functional_parent CHEBI:52141 relationship: has_role CHEBI:50847 [Term] id: CHEBI:33575 name: carboxylic acid alt_id: CHEBI:13627 alt_id: CHEBI:23027 alt_id: CHEBI:13428 def: "A carbon oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid." [] synonym: "RC(=O)OH" RELATED [IUPAC:] synonym: "acidos carboxilicos" RELATED [IUPAC:] synonym: "Carbonsaeure" RELATED [ChEBI:] synonym: "acido carboxilico" RELATED [IUPAC:] synonym: "Carbonsaeuren" RELATED [ChEBI:] synonym: "acide carboxylique" RELATED [IUPAC:] synonym: "acides carboxyliques" RELATED [IUPAC:] synonym: "Karbonsaeure" RELATED [ChEBI:] synonym: "carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO2R" RELATED FORMULA [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18433345 "PubMed citation" xref: CiteXplore:17147560 "PubMed citation" relationship: has_part CHEBI:46883 is_a: CHEBI:36586 relationship: is_conjugate_acid_of CHEBI:29067 is_a: CHEBI:35605 is_a: CHEBI:64709 [Term] id: CHEBI:33576 name: sulfur-containing carboxylic acid def: "Any carboxylic acid having a sulfur substituent." [] synonym: "sulfur-containing carboxylic acids" RELATED [ChEBI:] synonym: "S-containing carboxylic acids" RELATED [ChEBI:] synonym: "S-containing carboxylic acid" RELATED [ChEBI:] is_a: CHEBI:33575 is_a: CHEBI:33261 [Term] id: CHEBI:30065 name: thioglycolic acid alt_id: CHEBI:26967 alt_id: CHEBI:9554 def: "A sulfur-containing carboxylic acid that has formula C2H4O2S." [] synonym: "2-mercaptoacetic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioglykolsaeure" RELATED [ChEBI:] synonym: "SULFANYLACETIC ACID" RELATED [PDBeChem:] synonym: "2-thioglycolic acid" RELATED [ChemIDplus:] synonym: "Mercaptoessigsaeure" RELATED [ChEBI:] synonym: "Merkaptoessigsaeure" RELATED [ChEBI:] synonym: "Mercaptoethanoic acid" RELATED [KEGG COMPOUND:] synonym: "Mercaptoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Thioglycolic acid" EXACT [KEGG COMPOUND:] synonym: "C2H4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:506166 "Beilstein Registry Number" xref: NIST Chemistry WebBook:68-11-1 "CAS Registry Number" xref: ChEMBL:291582 "ChEMBL COMPOUND" xref: Gmelin:101048 "Gmelin Registry Number" xref: ChemIDplus:68-11-1 "CAS Registry Number" xref: PDBeChem:MCR "PDBeChem" xref: KEGG COMPOUND:C02086 "KEGG COMPOUND" xref: KEGG COMPOUND:68-11-1 "CAS Registry Number" is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:30066 [Term] id: CHEBI:47870 name: (methylthio)acetic acid alt_id: CHEBI:8966 alt_id: CHEBI:18836 def: "A sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent." [] synonym: "methylmercaptoacetic acid" RELATED [ChEBI:] synonym: "methylsulfenylacetic acid" RELATED [ChEBI:] synonym: "2-methylthioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(methylsulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Methylthio)acetic acid" EXACT [KEGG COMPOUND:] synonym: "S-Methylthioglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1740201 "Reaxys Registry Number" xref: Beilstein:1740201 "Beilstein Registry Number" xref: KEGG COMPOUND:2444-37-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2444-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C03173 "KEGG COMPOUND" xref: Gmelin:260045 "Gmelin Registry Number" xref: ChemIDplus:2444-37-3 "CAS Registry Number" is_a: CHEBI:33576 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30065 relationship: is_conjugate_acid_of CHEBI:18071 [Term] id: CHEBI:48619 name: thioglycolate ester synonym: "thioglycolate esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:30065 is_a: CHEBI:33308 [Term] id: CHEBI:42605 name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate is_a: CHEBI:48618 is_a: CHEBI:48619 is_a: CHEBI:48620 [Term] id: CHEBI:36223 name: thiomorpholinemonocarboxylic acid synonym: "thiomorpholinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33576 is_a: CHEBI:36393 is_a: CHEBI:46978 [Term] id: CHEBI:27626 name: 3,4-dehydrothiomorpholine-3-carboxylic acid alt_id: CHEBI:11687 alt_id: CHEBI:1370 alt_id: CHEBI:19871 def: "A 1,4-thiazine that has formula C5H7NO2S." [] synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dehydrothiomorpholine-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3,4-dehydrothiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "3,4-dehydro-1,4-thiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "C5H7NO2S" RELATED FORMULA [ChEBI:] synonym: "C5H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXJCQXGAHSUJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04445 "KEGG COMPOUND" is_a: CHEBI:36223 is_a: CHEBI:46976 relationship: is_conjugate_acid_of CHEBI:58517 [Term] id: CHEBI:17195 name: thiomorpholine-3-carboxylic acid alt_id: CHEBI:9559 def: "A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position." [] synonym: "thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-thiomorpholinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1,4-thiomorpholine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "Thiomorpholine 3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:878753 "Beilstein Registry Number" xref: ChemIDplus:20960-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C03901 "KEGG COMPOUND" xref: KEGG COMPOUND:20960-92-3 "CAS Registry Number" is_a: CHEBI:36223 relationship: is_conjugate_acid_of CHEBI:15237 relationship: is_tautomer_of CHEBI:58047 [Term] id: CHEBI:36394 name: (R)-thiomorpholine-3-carboxylic acid def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." [] synonym: "(3R)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6695291 "Beilstein Registry Number" is_a: CHEBI:17195 [Term] id: CHEBI:36395 name: (S)-thiomorpholine-3-carboxylic acid def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." [] synonym: "(3S)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6998383 "Beilstein Registry Number" is_a: CHEBI:17195 [Term] id: CHEBI:36396 name: thiomorpholine-2-carboxylic acid def: "A thiomorpholinemonocarboxylic acid that has formula C5H9NO2S." [] synonym: "thiomorpholine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CNCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATOPRCUIYMBWLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:971502 "Beilstein Registry Number" is_a: CHEBI:36223 [Term] id: CHEBI:36397 name: thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine that has formula C6H9NO4S." [] synonym: "1,4-thiomorpholine-3,5-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CSCC(N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91828-95-4 "CAS Registry Number" is_a: CHEBI:33576 is_a: CHEBI:36393 is_a: CHEBI:35692 [Term] id: CHEBI:36398 name: (3R,5S)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3R,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:84627 "Beilstein Registry Number" is_a: CHEBI:36397 [Term] id: CHEBI:36399 name: (3S,5S)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3S,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36397 relationship: is_enantiomer_of CHEBI:36400 [Term] id: CHEBI:36400 name: (3R,5R)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3R,5R)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4294091 "Beilstein Registry Number" is_a: CHEBI:36397 relationship: is_enantiomer_of CHEBI:36399 [Term] id: CHEBI:18091 name: asparagusic acid alt_id: CHEBI:2876 alt_id: CHEBI:22657 def: "A dithiolanecarboxylic acid that has formula C4H6O2S2." [] synonym: "1,2-dithiolane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagusic acid" EXACT [ChemIDplus:] synonym: "Asparagusate" RELATED [KEGG COMPOUND:] synonym: "C4H6O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:112178 "Beilstein Registry Number" xref: KEGG COMPOUND:C01892 "KEGG COMPOUND" xref: KEGG COMPOUND:2224-02-4 "CAS Registry Number" xref: ChemIDplus:2224-02-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38226 relationship: is_conjugate_acid_of CHEBI:13862 is_a: CHEBI:33576 is_a: CHEBI:38336 is_a: CHEBI:39192 [Term] id: CHEBI:47871 name: mercaptopropanoic acid synonym: "sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] xref: ChemIDplus:30232-12-3 "CAS Registry Number" is_a: CHEBI:33576 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:44111 name: 3-mercaptopropanoic acid def: "A mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "3-thiopropanoic acid" RELATED [ChemIDplus:] synonym: "beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3MPA" RELATED [ChemIDplus:] synonym: "3-thiolpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-thiohydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "BETA-MERCAPTOPROPIONIC ACID" RELATED [PDBeChem:] synonym: "3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:] synonym: "3-thiopropionic acid" RELATED [ChemIDplus:] synonym: "beta-thiopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptoethanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:773807 "Beilstein Registry Number" xref: Gmelin:101294 "Gmelin Registry Number" xref: ChEMBL:355205 "ChEMBL COMPOUND" xref: PDBeChem:MPT "PDBeChem" xref: NIST Chemistry WebBook:107-96-0 "CAS Registry Number" xref: ChemIDplus:107-96-0 "CAS Registry Number" is_a: CHEBI:47871 [Term] id: CHEBI:47872 name: 2-mercaptopropanoic acid def: "A mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiolpropionic acid" RELATED [ChemIDplus:] synonym: "2-thiolactic acid" RELATED [ChemIDplus:] synonym: "thiolactic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptopropanoic acid" EXACT [ChemIDplus:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-42-5 "CAS Registry Number" xref: Gmelin:278121 "Gmelin Registry Number" xref: Beilstein:506218 "Beilstein Registry Number" xref: ChemIDplus:79-42-5 "CAS Registry Number" is_a: CHEBI:47871 [Term] id: CHEBI:47873 name: (S)-2-mercaptopropanoic acid def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "(2S)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720254 "Beilstein Registry Number" is_a: CHEBI:47872 relationship: is_enantiomer_of CHEBI:47874 [Term] id: CHEBI:47874 name: (R)-2-mercaptopropanoic acid def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "(2R)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720255 "Beilstein Registry Number" is_a: CHEBI:47872 relationship: is_enantiomer_of CHEBI:47873 [Term] id: CHEBI:59643 name: thia fatty acid def: "Any fatty acid having at least one of the chain methylene groups replaced by sulfur. Members of this group are believed to have important pharmacological (antioxidant and antiatherosclerosis) properties." [] synonym: "thia fatty acids" RELATED [ChEBI:] synonym: "sulfur-containing fatty acid" RELATED [ChEBI:] synonym: "sulfur-containing fatty acids" RELATED [ChEBI:] xref: CiteXplore:15825830 "PubMed citation" xref: CiteXplore:9030189 "PubMed citation" xref: CiteXplore:15949791 "PubMed citation" is_a: CHEBI:35366 is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:59848 [Term] id: CHEBI:1438 name: 3-(methylthio)propionic acid def: "A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis." [] synonym: "3-(methylsulfanyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)propionic acid" EXACT [KEGG COMPOUND:] synonym: "3-methylthiopropanoic acid" RELATED [ChEBI:] synonym: "C4H8O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:646-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C08276 "KEGG COMPOUND" xref: ChEMBL:293597 "ChEMBL COMPOUND" xref: CiteXplore:100496 "PubMed citation" xref: Beilstein:1743054 "Beilstein Registry Number" xref: ChemIDplus:646-01-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:49016 is_a: CHEBI:59643 relationship: has_role CHEBI:38231 [Term] id: CHEBI:16494 name: lipoic acid alt_id: CHEBI:25058 alt_id: CHEBI:146958 alt_id: CHEBI:6492 def: "A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position." [] synonym: "Thioctansaeure" RELATED [ChEBI:] synonym: "liponic acid" RELATED [ChEBI:] synonym: "Biletan" RELATED [ChemIDplus:] synonym: "Acetate-replacing factor" RELATED [ChemIDplus:] synonym: "alpha-Liponsaeure" RELATED [ChemIDplus:] synonym: "6-thioctic acid" RELATED [ChEBI:] synonym: "6-thiotic acid" RELATED [ChEBI:] synonym: "5-(dithiolan-3-yl)valeric acid" RELATED [ChEBI:] synonym: "Thioctsaeure" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-valeric acid" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-pentanoic acid" RELATED [ChEBI:] synonym: "5-[3-(1,2-dithiolanyl)]pentanoic acid" RELATED [ChEBI:] synonym: "alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Thioktsaeure" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)valeric acid" RELATED [ChEBI:] synonym: "6,8-thiotic acid" RELATED [ChEBI:] synonym: "6,8-thioctic acid" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-lipoic acid" RELATED [ChEBI:] synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:81853 "Reaxys Registry Number" xref: CiteXplore:7548757 "PubMed citation" xref: Beilstein:122410 "Beilstein Registry Number" xref: Beilstein:81853 "Beilstein Registry Number" xref: ChemIDplus:62-46-4 "CAS Registry Number" xref: CiteXplore:7519986 "PubMed citation" xref: Gmelin:720915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:62-46-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:30313 relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:39192 is_a: CHEBI:48847 is_a: CHEBI:59643 [Term] id: CHEBI:30314 name: (R)-lipoic acid def: "The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties." [] synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-alpha-Lipoic acid" RELATED [ChemIDplus:] synonym: "(R)-6,8-thioctic acid" RELATED [ChEBI:] synonym: "Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "Thioctic acid d-form" RELATED [ChemIDplus:] synonym: "Thioctic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-1,2-Dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "(R)-1,2-dithiolane-3-valeric acid" RELATED [ChEBI:] synonym: "RLA" RELATED [ChEBI:] synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-(+)-lipoic acid" RELATED [ChEBI:] synonym: "R-LA" RELATED [ChEBI:] synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1200-22-2 "CAS Registry Number" xref: CiteXplore:9252495 "PubMed citation" xref: KEGG COMPOUND:62-46-4 "CAS Registry Number" xref: COMe:MOL000161 "COMe" xref: Beilstein:81851 "Beilstein Registry Number" xref: KEGG COMPOUND:C00725 "KEGG COMPOUND" xref: CiteXplore:15157071 "PubMed citation" xref: LIPID MAPS:LMFA01130001 "LIPID MAPS instance" xref: ChEMBL:324463 "ChEMBL COMPOUND" xref: CiteXplore:14991456 "PubMed citation" xref: CiteXplore:10218658 "PubMed citation" is_a: CHEBI:16494 relationship: is_enantiomer_of CHEBI:43796 relationship: has_role CHEBI:26348 relationship: has_role CHEBI:50733 relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:39192 is_a: CHEBI:48847 is_a: CHEBI:59643 [Term] id: CHEBI:38232 name: (R)-lipoyl group synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25064 relationship: is_substituent_group_from CHEBI:30314 relationship: is_enantiomer_of CHEBI:38233 [Term] id: CHEBI:43796 name: (S)-lipoic acid alt_id: CHEBI:30315 alt_id: CHEBI:43790 def: "The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems." [] synonym: "L-6-thioctic acid" RELATED [ChEBI:] synonym: "(S)-alpha-lipoic acid" RELATED [ChEBI:] synonym: "S-LA" RELATED [ChEBI:] synonym: "L-1,2-dithiolane 3-valeric acid" RELATED [ChEBI:] synonym: "L-6,8-thioctic acid" RELATED [ChEBI:] synonym: "SLA" RELATED [ChEBI:] synonym: "thioctic acid l-form" RELATED [ChemIDplus:] synonym: "(S)-1,2-dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-lipoic acid" RELATED [ChEBI:] synonym: "LIPOIC ACID" RELATED [PDBeChem:] synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9252495 "PubMed citation" xref: ChEMBL:796421 "ChEMBL COMPOUND" xref: CiteXplore:15157071 "PubMed citation" xref: CiteXplore:14991456 "PubMed citation" xref: CiteXplore:10218658 "PubMed citation" xref: ChemIDplus:1077-27-6 "CAS Registry Number" xref: Beilstein:81852 "Beilstein Registry Number" xref: PDBeChem:LPA "PDBeChem" is_a: CHEBI:16494 relationship: is_enantiomer_of CHEBI:30314 is_a: CHEBI:48847 is_a: CHEBI:59643 is_a: CHEBI:39192 relationship: has_functional_parent CHEBI:28837 [Term] id: CHEBI:38233 name: (S)-lipoyl group synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:43796 is_a: CHEBI:25064 relationship: is_enantiomer_of CHEBI:38232 [Term] id: CHEBI:25064 name: lipoyl group def: "A univalent carboacyl group that is derived from 5-(1,2-dithiolan-3-yl)pentanoic acid." [] synonym: "1,2-dithiolane-3-pentanoyl group" RELATED [ChEBI:] synonym: "lipoyl group" EXACT [UniProt:] synonym: "5-(1,2-dithiolan-3-yl)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:16494 relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:24027 [Term] id: CHEBI:59913 name: thio-fatty acid def: "Any fatty acid having at least one SH substituent." [] synonym: "mercapto-fatty acids" RELATED [ChEBI:] synonym: "thio-fatty acids" RELATED [ChEBI:] synonym: "mercapto-fatty acid" RELATED [ChEBI:] synonym: "sulfanyl fatty acids" RELATED [ChEBI:] synonym: "sulfanyl fatty acid" RELATED [ChEBI:] is_a: CHEBI:35366 is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:59914 [Term] id: CHEBI:18047 name: dihydrolipoic acid alt_id: CHEBI:4569 alt_id: CHEBI:23752 def: "The reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects." [] synonym: "6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "dihydro-lipoic acid" RELATED [ChEBI:] synonym: "6,8-dimercaptooctanoic acid" RELATED [ChemIDplus:] synonym: "6,8-Dihydrothioctic acid" RELATED [ChemIDplus:] synonym: "DHLA" RELATED [ChEBI:] synonym: "6,8-dimercapto-octanoic acid" RELATED [ChEBI:] synonym: "6,8-bis-sulfanyloctanoic acid" RELATED [ChEBI:] synonym: "Dihydrolipoic acid" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctic acid" RELATED [KEGG COMPOUND:] synonym: "C8H16O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:462-20-4 "CAS Registry Number" xref: CiteXplore:1345759 "PubMed citation" xref: CiteXplore:18951944 "PubMed citation" xref: Gmelin:675796 "Gmelin Registry Number" xref: Beilstein:1722777 "Beilstein Registry Number" xref: CiteXplore:12127266 "PubMed citation" xref: CiteXplore:17403519 "PubMed citation" xref: KEGG COMPOUND:462-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C02147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-20-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:59913 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:22586 relationship: is_conjugate_acid_of CHEBI:30316 [Term] id: CHEBI:45230 name: (R)-dihydrolipoic acid alt_id: CHEBI:45226 alt_id: CHEBI:30317 def: "The (R)-enantiomer and bioactive form of dihydrolipoic acid." [] synonym: "(R)-DHLA" RELATED [ChEBI:] synonym: "RDHLA" RELATED [ChEBI:] synonym: "(R)-6,8-Dihydrothioctic acid" RELATED [ChEBI:] synonym: "(6R)-6,8-dihydrothioctic acid" RELATED [ChEBI:] synonym: "(6R)-DHLA" RELATED [ChEBI:] synonym: "DIHYDROLIPOIC ACID" RELATED [PDBeChem:] synonym: "(6R)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6R)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797997 "ChEMBL COMPOUND" xref: CiteXplore:7651213 "PubMed citation" xref: Beilstein:1722776 "Beilstein Registry Number" xref: CiteXplore:17134844 "PubMed citation" xref: PDBeChem:RED "PDBeChem" relationship: is_enantiomer_of CHEBI:30318 is_a: CHEBI:18047 [Term] id: CHEBI:30319 name: (R)-dihydrolipoyl group synonym: "(6R)-6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "dihydrolipoyl group" RELATED [IUBMB:] synonym: "(R)-6,8-disulfanyloctanoyl" RELATED [IUBMB:] synonym: "(6R)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50488 relationship: is_substituent_group_from CHEBI:45230 relationship: is_enantiomer_of CHEBI:50489 [Term] id: CHEBI:30318 name: (S)-dihydrolipoic acid def: "The (S)-enantiomer of dihydrolipoic acid." [] synonym: "(6S)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-DHLA" RELATED [ChEBI:] synonym: "(S)-6,8-dihydrothioctic acid" RELATED [ChEBI:] synonym: "(6S)-6,8-dihydrothioctic acid" RELATED [ChEBI:] synonym: "(6S)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6S)-DHLA" RELATED [ChEBI:] synonym: "SDHLA" RELATED [ChEBI:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@H](S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7651213 "PubMed citation" xref: Beilstein:8204868 "Beilstein Registry Number" is_a: CHEBI:18047 relationship: is_enantiomer_of CHEBI:45230 [Term] id: CHEBI:50489 name: (S)-dihydrolipoyl group synonym: "(6S)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30318 is_a: CHEBI:50488 relationship: is_enantiomer_of CHEBI:30319 [Term] id: CHEBI:33720 name: carbohydrate acid synonym: "carbohydrate acids" RELATED [ChEBI:] synonym: "carbohydrate acid" EXACT [ChEBI:] is_a: CHEBI:16646 is_a: CHEBI:33575 relationship: is_conjugate_acid_of CHEBI:33721 [Term] id: CHEBI:33507 name: diketoaldonic acid def: "Dioxo carboxylic acids formally derived from aldoses by replacement of two secondary CHOH groups by carbonyl groups." [] synonym: "diketoaldonic acid" EXACT [ChEBI:] synonym: "diketoaldonic acids" RELATED [ChEBI:] is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:18281 name: 2,5-didehydro-D-gluconic acid alt_id: CHEBI:1070 alt_id: CHEBI:19378 def: "A diketoaldonic acid that has formula C6H8O7." [] synonym: "D-threo-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diketo-D-gluconic acid" RELATED [ChEBI:] synonym: "2,5-Dioxo-D-gluconic acid" RELATED [ChemIDplus:] synonym: "D-threo-2,5-Hexodiulosonic acid" RELATED [ChEBI:] synonym: "2,5-Diketogluconic acid" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMWXENJQAINCC-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2595-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C02780 "KEGG COMPOUND" xref: KEGG COMPOUND:2595-33-7 "CAS Registry Number" is_a: CHEBI:33507 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:11449 [Term] id: CHEBI:63382 name: diketoaldonic acid derivative def: "A monosaccharide derivative that is formally obtained from a diketoaldonic acid." [] synonym: "diketoaldonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:33507 [Term] id: CHEBI:62323 name: 3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid def: "The diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group." [] synonym: "3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-7-dehydro-8,9-deoxy-8,9-dinorneuraminic acid" RELATED [ChEBI:] synonym: "N-acetyl-7-dehydro-8,9-dinorneuraminic acid" RELATED [ChEBI:] synonym: "C9H13NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h3,5-7,13,16H,2H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGEQHCHOUZXRSA-CRNPJGAVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5069895 "Reaxys Registry Number" xref: CiteXplore:18487279 "PubMed citation" relationship: has_functional_parent CHEBI:17012 is_a: CHEBI:63382 [Term] id: CHEBI:24963 name: ketoaldonic acid def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." [] synonym: "ketoaldonic acids" RELATED [ChEBI:] synonym: "ketoaldonic acid" EXACT [ChEBI:] is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:27469 name: 2-dehydro-D-gluconic acid alt_id: CHEBI:1180 alt_id: CHEBI:19669 def: "A ketoaldonic acid that has formula C6H10O7." [] synonym: "D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ketogluconic acid" RELATED [ChEBI:] synonym: "2-Oxogluconic acid" RELATED [ChemIDplus:] synonym: "2-Keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:669-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C06473 "KEGG COMPOUND" xref: KEGG COMPOUND:669-90-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:16808 is_a: CHEBI:24963 [Term] id: CHEBI:27583 name: 2-dehydro-D-glucono-1,5-lactone alt_id: CHEBI:1067 alt_id: CHEBI:19540 is_a: CHEBI:37427 relationship: has_functional_parent CHEBI:27469 [Term] id: CHEBI:22652 name: ascorbic acid is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:22651 [Term] id: CHEBI:17242 name: dehydroascorbic acid alt_id: CHEBI:4358 alt_id: CHEBI:23592 alt_id: CHEBI:14108 def: "A tetrahydrofuranone that has formula C6H6O6." [] synonym: "5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "dehydroascorbates" RELATED [ChEBI:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)C1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBJKKFFYIZUCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:387604 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00425 "KEGG COMPOUND" xref: KEGG COMPOUND:490-83-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:22652 is_a: CHEBI:47016 relationship: is_conjugate_acid_of CHEBI:58070 [Term] id: CHEBI:27956 name: L-dehydroascorbic acid alt_id: CHEBI:21279 alt_id: CHEBI:6210 alt_id: CHEBI:21280 def: "A dehydroascorbic acid having the L-configuration." [] synonym: "dehydroascorbic acid" RELATED [ChemIDplus:] synonym: "oxidized vitamin C" RELATED [ChemIDplus:] synonym: "DHAA" RELATED [ChemIDplus:] synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "oxidized ascorbic acid" RELATED [ChemIDplus:] synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [ChemIDplus:] synonym: "dehydro-L-ascorbic acid" RELATED [ChemIDplus:] synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBJKKFFYIZUCET-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:84277 "Reaxys Registry Number" xref: ChemIDplus:490-83-5 "CAS Registry Number" xref: Beilstein:84277 "Beilstein Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:18813862 "PubMed citation" xref: CiteXplore:15013385 "PubMed citation" xref: Gmelin:51038 "Gmelin Registry Number" xref: KEGG COMPOUND:C05422 "KEGG COMPOUND" relationship: has_role CHEBI:23354 relationship: is_conjugate_acid_of CHEBI:58539 is_a: CHEBI:17242 relationship: has_functional_parent CHEBI:29073 relationship: has_role CHEBI:21241 [Term] id: CHEBI:29073 name: L-ascorbic acid alt_id: CHEBI:43473 alt_id: CHEBI:40892 alt_id: CHEBI:21240 alt_id: CHEBI:2868 def: "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate." [] synonym: "Ascorbinsaeure" RELATED [ChEBI:] synonym: "Ascorbicap" RELATED [KEGG DRUG:] synonym: "acide ascorbique" RELATED INN [ChemIDplus:] synonym: "acido ascorbico" RELATED INN [ChemIDplus:] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus:] synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "ascorbic acid" RELATED INN [KEGG DRUG:] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "acidum ascorbinicum" RELATED [ChemIDplus:] synonym: "L-(+)-ascorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "ASCORBIC ACID" RELATED [PDBeChem:] synonym: "Ascorbic acid" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbic acid" EXACT [KEGG COMPOUND:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:543348 "ChEMBL COMPOUND" xref: Gmelin:4087 "Gmelin Registry Number" xref: CiteXplore:491997 "PubMed citation" xref: CiteXplore:18813862 "PubMed citation" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:12569111 "PubMed citation" xref: CiteXplore:15949874 "PubMed citation" xref: Wikipedia:Ascorbic_Acid "Wikipedia" xref: ChemIDplus:50-81-7 "CAS Registry Number" xref: CiteXplore:19692922 "PubMed citation" xref: KEGG COMPOUND:50-81-7 "CAS Registry Number" xref: Reaxys:84272 "Reaxys Registry Number" xref: NIST Chemistry WebBook:50-81-7 "CAS Registry Number" xref: CiteXplore:17253561 "PubMed citation" xref: CiteXplore:19273781 "PubMed citation" xref: Beilstein:84272 "Beilstein Registry Number" xref: KEGG DRUG:D00018 "KEGG DRUG" xref: CiteXplore:17636648 "PubMed citation" xref: PDBeChem:ASC "PDBeChem" xref: KEGG COMPOUND:50-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:38290 relationship: has_role CHEBI:27314 is_a: CHEBI:22652 relationship: has_role CHEBI:21241 relationship: has_role CHEBI:23354 relationship: is_enantiomer_of CHEBI:51384 relationship: has_role CHEBI:64577 [Term] id: CHEBI:59753 name: 1,12-di-L-ascorbyl dodecanedioate def: "A diester that has formula C24H34O14." [] synonym: "1,12-diascorbyl dodecanedioate" RELATED [ChEBI:] synonym: "bis{(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl} dodecanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "BOLA12" RELATED [ChEBI:] synonym: "C24H34O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWKHXZXIDRXHAT-HCIHMXRSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16734474 "PubMed citation" xref: Beilstein:10407678 "Beilstein Registry Number" is_a: CHEBI:51307 relationship: has_role CHEBI:59752 relationship: has_functional_parent CHEBI:29073 relationship: has_functional_parent CHEBI:4676 [Term] id: CHEBI:51384 name: D-ascorbic acid def: "An ascorbic acid that has formula C6H8O6." [] synonym: "D-lyxoascorbic acid" RELATED [ChEBI:] synonym: "D-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xyloascorbic acid" RELATED [ChEBI:] synonym: "D-threo-hex-2-enoic acid gamma-lactone" RELATED [ChEBI:] synonym: "(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-MVHIGOERSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10504-35-5 "CAS Registry Number" xref: Beilstein:84273 "Beilstein Registry Number" is_a: CHEBI:22652 relationship: is_enantiomer_of CHEBI:29073 [Term] id: CHEBI:51438 name: D-isoascorbic acid def: "An ascorbic acid that has formula C6H8O6." [] synonym: "Araboascorbic acid" RELATED [ChemIDplus:] synonym: "Isoascorbic acid" RELATED [ChemIDplus:] synonym: "D-erythro-hex-2-enonic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Erythorbic acid" RELATED [ChemIDplus:] synonym: "(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythorbic acid" RELATED [ChemIDplus:] synonym: "D-Araboascorbic acid" RELATED [ChemIDplus:] synonym: "D-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Isovitamin C" RELATED [ChemIDplus:] synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-DUZGATOHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89-65-6 "CAS Registry Number" xref: Beilstein:84271 "Beilstein Registry Number" is_a: CHEBI:22652 [Term] id: CHEBI:51440 name: L-isoascorbic acid def: "An ascorbic acid that has formula C6H8O6." [] synonym: "(5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-araboascorbic acid" RELATED [ChEBI:] synonym: "L-Isoascorbinsaeure" RELATED [ChEBI:] synonym: "L-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-VHUNDSFISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:84274 "Beilstein Registry Number" is_a: CHEBI:22652 [Term] id: CHEBI:63395 name: ascorbic acid derivative def: "A ketoaldonic acid derivative that is formally obtained from an ascorbic acid." [] synonym: "ascorbic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63394 relationship: has_functional_parent CHEBI:22652 [Term] id: CHEBI:18104 name: 2-dehydro-3-deoxy-D-fuconic acid alt_id: CHEBI:1055 alt_id: CHEBI:19526 alt_id: CHEBI:11546 def: "A ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position." [] synonym: "3,6-dideoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-fuconate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [ChEBI:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [UniProt:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06159 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:16824 relationship: is_conjugate_acid_of CHEBI:58378 is_a: CHEBI:33752 [Term] id: CHEBI:16950 name: 2-dehydro-3-deoxy-L-fuconic acid alt_id: CHEBI:1062 alt_id: CHEBI:19535 def: "A hexonic acid derivative that has formula C6H10O5." [] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03827 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:37448 relationship: has_functional_parent CHEBI:17291 is_a: CHEBI:63442 [Term] id: CHEBI:17028 name: 2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:11547 alt_id: CHEBI:19527 alt_id: CHEBI:1056 def: "The 2-dehydro-3-deoxy derivative of D-galactonic acid." [] synonym: "3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-galactonate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-galactonate" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01216 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:24149 relationship: is_conjugate_acid_of CHEBI:57989 is_a: CHEBI:33752 [Term] id: CHEBI:19543 name: 2-dehydro-L-idonic acid def: "A ketoaldonic acid that has formula C6H10O7." [] synonym: "L-sorbosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-hex-2-ulosonic acid" RELATED [IUPAC:] synonym: "3-keto-L-Gulonic acid" RELATED [ChemIDplus:] synonym: "2-Oxo-l-gulonic acid" RELATED [ChemIDplus:] synonym: "L-xylo-2-Hexulosonic acid" RELATED [ChemIDplus:] synonym: "2-Keto-L-gulonic acid" RELATED [ChemIDplus:] synonym: "L-Xylohexulosonic acid" RELATED [ChemIDplus:] synonym: "C6H10O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726798 "Beilstein Registry Number" xref: ChemIDplus:526-98-7 "CAS Registry Number" xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:21336 relationship: is_conjugate_acid_of CHEBI:36602 relationship: has_functional_parent CHEBI:16154 [Term] id: CHEBI:18078 name: 2-dehydro-3-deoxy-L-rhamnonic acid alt_id: CHEBI:19537 alt_id: CHEBI:11558 alt_id: CHEBI:1064 def: "A ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration." [] synonym: "2-dehydro-3,6-dideoxy-L-mannonate" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-L-rhamnonate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03979 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:21376 relationship: is_conjugate_acid_of CHEBI:58371 is_a: CHEBI:33752 [Term] id: CHEBI:17647 name: 2-dehydro-3-deoxy-L-arabinonic acid alt_id: CHEBI:1061 alt_id: CHEBI:19533 def: "A pentonic acid that has formula C5H8O5." [] synonym: "3-deoxy-L-pent-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-L-pentonic acid" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-L-pentonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-L-arabinonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-L-arabinonic acid" EXACT [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00684 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:35173 relationship: has_functional_parent CHEBI:33510 relationship: is_enantiomer_of CHEBI:1060 is_a: CHEBI:35910 is_a: CHEBI:33753 [Term] id: CHEBI:17426 name: 5-dehydro-D-gluconic acid alt_id: CHEBI:20564 alt_id: CHEBI:12121 alt_id: CHEBI:12120 alt_id: CHEBI:2051 def: "A ketoaldonic acid that has formula C6H10O7." [] synonym: "D-xylo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-D-gluconate" RELATED [ChEBI:] synonym: "5-Dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "5-Dehydrogluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-MROZADKFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01062 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:58143 is_a: CHEBI:33752 [Term] id: CHEBI:16622 name: 3-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:11774 alt_id: CHEBI:1481 alt_id: CHEBI:19990 def: "The 3-dehydro-2-deoxy derivative of D-gluconic acid." [] synonym: "2-deoxy-D-erythro-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-2-deoxy-D-gluconic acid" EXACT [UniProt:] synonym: "3-Dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNLFCQPCBQQMHK-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03926 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:57839 is_a: CHEBI:33752 [Term] id: CHEBI:17032 name: 2-dehydro-3-deoxy-D-gluconic acid alt_id: CHEBI:11550 alt_id: CHEBI:19530 alt_id: CHEBI:1059 def: "The 2-dehydro-3-deoxy derivative of D-gluconic acid." [] synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00204 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:57990 is_a: CHEBI:33752 [Term] id: CHEBI:16142 name: 3-dehydro-L-gulonic acid alt_id: CHEBI:1482 alt_id: CHEBI:11777 alt_id: CHEBI:19992 def: "A derivative of L-gulonic acid having a keto group at the 3-position." [] synonym: "L-xylo-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydro-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-gulonic acid" EXACT [UniProt:] synonym: "3-dehydro-L-gulonate" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00618 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:16154 relationship: is_conjugate_acid_of CHEBI:57655 is_a: CHEBI:33752 [Term] id: CHEBI:49039 name: 3-dehydro-L-gulonic acid 6-phosphate def: "A ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid." [] synonym: "3-dehydro-L-gulonic acid 6-phosphate" EXACT [UniProt:] synonym: "6-O-phosphono-L-xylo-hex-3-ulosonic acid" RELATED [IUPAC:] synonym: "L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydro-L-gulonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUIIKXSXFDPEC-LWKDLAHASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14899 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16142 relationship: is_conjugate_acid_of CHEBI:58774 is_a: CHEBI:63394 [Term] id: CHEBI:27972 name: 2-deoxy-D-gluc-5-ulosonic acid alt_id: CHEBI:19550 alt_id: CHEBI:1074 def: "A ketoaldonic acid that has formula C6H10O6." [] synonym: "2-deoxy-5-keto-D-gluconic acid" RELATED [UniProt:] synonym: "5-dehydro-2-deoxy-D-gluconic acid" RELATED [ChEBI:] synonym: "2-deoxy-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DKH" RELATED [KEGG COMPOUND:] synonym: "2-Deoxy-5-keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYNJPYWOSFBAT-CVYQJGLWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06892 "KEGG COMPOUND" is_a: CHEBI:24963 [Term] id: CHEBI:16943 name: 3-dehydro-L-threonic acid alt_id: CHEBI:19993 alt_id: CHEBI:1483 alt_id: CHEBI:11778 def: "The 3-dehydro derivative of L-threonic acid." [] synonym: "(2R)-2,4-dihydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-L-threonate" RELATED [ChEBI:] synonym: "3-Dehydro-L-threonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-threonic acid" EXACT [UniProt:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCSGVVIUUUPOOJ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03064 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15908 is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:57958 [Term] id: CHEBI:11791 name: 3-deoxy-D-manno-octulosonic acid synonym: "3-deoxy-D-manno-octulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxyoctulosonic acid" RELATED [UniProt:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:24963 [Term] id: CHEBI:32817 name: keto-3-deoxy-D-manno-octulosonic acid alt_id: CHEBI:1493 alt_id: CHEBI:20007 def: "A 3-deoxy-D-manno-octulosonic acid that has formula C8H14O8." [] synonym: "3-deoxy-D-manno-2-octulosonic acid" RELATED [ChemIDplus:] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-2-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxyoctulosonic acid" RELATED [KEGG COMPOUND:] synonym: "KDO" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] synonym: "C8H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCXUMVJGMDNG-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10149-14-1 "CAS Registry Number" xref: Beilstein:2455316 "Beilstein Registry Number" xref: KEGG COMPOUND:C01187 "KEGG COMPOUND" is_a: CHEBI:11791 relationship: is_conjugate_acid_of CHEBI:16064 [Term] id: CHEBI:43577 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid def: "The alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo" RELATED [ChEBI:] synonym: "alpha-KDop" RELATED [ChEBI:] synonym: "Kdo" RELATED [ChEBI:] synonym: "alpha-2-keto-3-deoxyoctulosonic acid pyranose" RELATED [ChEBI:] synonym: "3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID" RELATED [PDBeChem:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLZBVFSCVTSLA-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4843253 "Beilstein Registry Number" xref: Beilstein:4234215 "Beilstein Registry Number" xref: CiteXplore:16966407 "PubMed citation" xref: PDBeChem:KDO "PDBeChem" is_a: CHEBI:11791 [Term] id: CHEBI:60587 name: alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule def: "An acrylic macromolecule prepared via co-polymerisation of alpha-D-Kdo-4P-O(CH2)3S(CH2)2NHCOCH=CH2 with acrylamide." [] synonym: "alpha-D-Kdo-4P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:] synonym: "alpha-D-Kdo-4P-PA" RELATED [ChEBI:] synonym: "C20H36N2O13PS" RELATED FORMULA [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:53656 relationship: has_functional_parent CHEBI:43577 is_a: CHEBI:53310 is_a: CHEBI:63436 is_a: CHEBI:33575 [Term] id: CHEBI:60814 name: alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) polymer def: "An acrylic copolymer, composed of alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecules." [] synonym: "alpha-D-Kdo-4P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:] synonym: "alpha-D-Kdo-4P-PA" RELATED [ChEBI:] is_a: CHEBI:60766 is_a: CHEBI:60804 relationship: has_part CHEBI:60587 [Term] id: CHEBI:60589 name: alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule def: "An acrylic macromolecule prepared via co-polymerisation of alpha-D-Kdo-5P-O(CH2)3S(CH2)2NHCOCH=CH2 with acrylamide." [] synonym: "alpha-D-Kdo-5P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-5P-PA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:] synonym: "C20H36N2O13PS" RELATED FORMULA [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:53656 relationship: has_functional_parent CHEBI:43577 is_a: CHEBI:53310 is_a: CHEBI:63436 is_a: CHEBI:33575 [Term] id: CHEBI:60808 name: alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) polymer def: "An acrylic co-polymer, composed of alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecules." [] synonym: "alpha-D-Kdo-5P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-5P-PA" RELATED [ChEBI:] synonym: "alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:] is_a: CHEBI:60766 relationship: has_part CHEBI:60589 is_a: CHEBI:60804 [Term] id: CHEBI:61570 name: 5-deoxy-4-epi-2,3-dehydro-Kdo-(4->8)-alpha-Kdo def: "A carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage." [] synonym: "(6R)-6-[(1R)-2-({(2S,4R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-4-yl}oxy)-1-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O13/c17-4-8(19)10-1-6(2-11(28-10)14(22)23)27-5-9(20)13-12(21)7(18)3-16(26,29-13)15(24)25/h2,6-10,12-13,17-21,26H,1,3-5H2,(H,22,23)(H,24,25)/t6-,7-,8-,9-,10+,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNHDIKYSAGHBNY-KWOHMGQJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" is_a: CHEBI:33720 relationship: has_functional_parent CHEBI:43577 [Term] id: CHEBI:51822 name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid def: "The D-threo-isomer of a ketoaldonic acid compound." [] synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJFMONKIKZMPK-INEUFUBQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15182204 "PubMed citation" xref: Beilstein:2445058 "Beilstein Registry Number" is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:58868 [Term] id: CHEBI:1060 name: 2-dehydro-3-deoxy-D-arabinonic acid def: "A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer)." [] synonym: "2-Dehydro-3-deoxy-D-pentonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" RELATED [KEGG COMPOUND:] synonym: "(4S)-4,5-dihydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-xylonate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1704607 "Beilstein Registry Number" xref: KEGG COMPOUND:C03826 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:20912 relationship: is_enantiomer_of CHEBI:17647 relationship: is_conjugate_acid_of CHEBI:16699 is_a: CHEBI:35910 is_a: CHEBI:24963 is_a: CHEBI:35970 is_a: CHEBI:37125 is_a: CHEBI:33753 [Term] id: CHEBI:61568 name: 7-epi-Kdo def: "A ketoaldonic acid comprising a 3-deoxyoctulosonic acid having beta-L-gulo-configuration." [] synonym: "(6R)-3-deoxy-6-[(1S)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "7-epi-alpha-Kdo" RELATED [ChEBI:] synonym: "3-deoxy-beta-L-gulo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-epi-alpha-Kdop" RELATED [ChEBI:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLZBVFSCVTSLA-KYRVAOBLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" is_a: CHEBI:24963 [Term] id: CHEBI:63394 name: ketoaldonic acid derivative def: "A monosaccharide derivative that is formally obtained from a ketoaldonic acid." [] synonym: "ketoaldonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:24963 [Term] id: CHEBI:62322 name: 5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid def: "The ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9." [] synonym: "5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-8,9-dinorneuraminic acid" RELATED [ChEBI:] synonym: "N-acetyl-8,9-deoxy-8,9-dinorneuraminic acid" RELATED [ChEBI:] synonym: "C9H15NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CO)OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h5-7,11,13,16H,2-3H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOYHUNWCVBZVQT-CRNPJGAVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2288512 "Reaxys Registry Number" xref: CiteXplore:18487279 "PubMed citation" relationship: has_functional_parent CHEBI:17012 is_a: CHEBI:63394 [Term] id: CHEBI:51282 name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid def: "A ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated." [] synonym: "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid" RELATED [KEGG COMPOUND:] synonym: "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFMHGOADXGYWMO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16850 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58859 is_a: CHEBI:63394 [Term] id: CHEBI:25508 name: neuraminic acids is_a: CHEBI:28963 relationship: is_conjugate_acid_of CHEBI:25506 is_a: CHEBI:63394 [Term] id: CHEBI:26667 name: sialic acid def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." [] synonym: "Sialsaeure" RELATED [ChEBI:] synonym: "sialic acids" RELATED [ChEBI:] synonym: "acide sialique" RELATED [ChEBI:] synonym: "Sialsaeuren" RELATED [ChEBI:] synonym: "acides sialique" RELATED [ChEBI:] is_a: CHEBI:25508 relationship: is_conjugate_acid_of CHEBI:62944 [Term] id: CHEBI:16498 name: N-acylneuraminic acid alt_id: CHEBI:21664 alt_id: CHEBI:12485 alt_id: CHEBI:7240 def: "Any neuraminic acid carrying an N-acyl substituent." [] synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acylneuraminic acids" RELATED [ChEBI:] synonym: "N-Acylneuraminate" RELATED [KEGG COMPOUND:] synonym: "C10H16NO9R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00591 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60073 is_a: CHEBI:26667 [Term] id: CHEBI:62084 name: N-glycolyl-beta-neuraminic acid def: "An N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre." [] synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Neu5Gc" RELATED [ChEBI:] synonym: "NGNA" RELATED [ChemIDplus:] synonym: "GcNeu" RELATED [ChemIDplus:] synonym: "NeuGc" RELATED [ChEBI:] synonym: "N-glycoloylneuraminic acid" RELATED [ChEBI:] synonym: "N-Glycolylneuraminic acid" RELATED [ChemIDplus:] synonym: "C11H19NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJKUWYYUZCUJX-AJKRCSPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1113-83-3 "CAS Registry Number" xref: CiteXplore:12371933 "PubMed citation" xref: Reaxys:8136953 "Reaxys Registry Number" xref: CiteXplore:21496117 "PubMed citation" xref: ChEMBL:601505 "ChEMBL COMPOUND" is_a: CHEBI:16498 [Term] id: CHEBI:62269 name: N-glycoloyl-alpha-neuraminic acid def: "An N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre." [] synonym: "Neu5Gcalpha" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJKUWYYUZCUJX-VTERZIIISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18669916 "PubMed citation" xref: CiteXplore:21496117 "PubMed citation" is_a: CHEBI:16498 [Term] id: CHEBI:21622 name: N-acetylneuraminic acids is_a: CHEBI:16498 [Term] id: CHEBI:28695 name: N-acetyl-2,7-anhydro-alpha-neuraminic acid alt_id: CHEBI:960 alt_id: CHEBI:19406 alt_id: CHEBI:45584 def: "An anhydro sugar derivative that has formula C11H17NO8." [] synonym: "5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" RELATED [IUPAC:] synonym: "2,7-Anhydro-alpha-N-acetylneuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMJSVDTRDLWJE-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95574-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C04521 "KEGG COMPOUND" is_a: CHEBI:63378 is_a: CHEBI:21622 [Term] id: CHEBI:28062 name: 2-deoxy-2,3-dehydro-N-acetylneuraminic acid alt_id: CHEBI:19548 alt_id: CHEBI:1073 def: "A N-acetylneuraminic acid that has formula C11H17NO8." [] synonym: "5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JINJZWSZQKHCIP-UFGQHTETSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1324941 "Beilstein Registry Number" xref: ChEMBL:253113 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04580 "KEGG COMPOUND" is_a: CHEBI:21622 [Term] id: CHEBI:17012 name: N-acetylneuraminic acid alt_id: CHEBI:21620 alt_id: CHEBI:7214 def: "An N-acylneuraminic acid where the N-acyl group is specified as acetyl." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide aceneuramique" RELATED INN [ChemIDplus:] synonym: "aceneuramic acid" RELATED INN [ChemIDplus:] synonym: "acido aceneuramico" RELATED INN [ChemIDplus:] synonym: "NeuAc" RELATED [ChEBI:] synonym: "O-sialic acid" RELATED [MetaCyc:] synonym: "acidium aceneuramicum" RELATED INN [ChemIDplus:] synonym: "Aceneuramic acid" RELATED [ChemIDplus:] synonym: "Neu5Ac" RELATED [KEGG COMPOUND:] synonym: "N-Acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2951361 "Beilstein Registry Number" xref: CiteXplore:19329108 "PubMed citation" xref: ChemIDplus:131-48-6 "CAS Registry Number" xref: CiteXplore:7508418 "PubMed citation" xref: CiteXplore:16209099 "PubMed citation" xref: Wikipedia:N-acetylneuraminic_acid "Wikipedia" xref: Reaxys:1398688 "Reaxys Registry Number" xref: CiteXplore:14960498 "PubMed citation" xref: CiteXplore:18487279 "PubMed citation" xref: KEGG COMPOUND:131-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C00270 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35418 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:52425 is_a: CHEBI:21622 [Term] id: CHEBI:45744 name: N-acetyl-beta-neuraminic acid def: "The beta-anomer of N-acetylneuraminic acid." [] synonym: "beta-Neu5Ac" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [PDBeChem:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SLB "PDBeChem" xref: Beilstein:8134650 "Beilstein Registry Number" xref: ChEMBL:378431 "ChEMBL COMPOUND" is_a: CHEBI:17012 relationship: has_functional_parent CHEBI:49022 relationship: is_conjugate_acid_of CHEBI:58705 [Term] id: CHEBI:49026 name: N-acetyl-alpha-neuraminic acid alt_id: CHEBI:49025 alt_id: CHEBI:45493 def: "A N-acetylneuraminic acid that has formula C11H19NO9." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac" RELATED [ChEBI:] synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" RELATED [PDBeChem:] synonym: "O-SIALIC ACID" RELATED [PDBeChem:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:796971 "ChEMBL COMPOUND" xref: Beilstein:1689968 "Beilstein Registry Number" xref: PDBeChem:SIA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58770 is_a: CHEBI:17012 relationship: has_functional_parent CHEBI:49024 [Term] id: CHEBI:61818 name: N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine def: "An amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-alpha-D-galactopyranose residues in (alpha-2->6) linkage." [] synonym: "NeuAc(alpha->6)GalNAc(alpha-OH)" RELATED [ChEBI:] synonym: "(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "sialosyl-Tn saccharide" RELATED [ChEBI:] synonym: "2-(acetylamino)-6-O-{(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "sialosyl-Tn antigen saccharide" RELATED [ChEBI:] synonym: "C19H32N2O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZOGCRVBCLRHQJ-WHWAGLCYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2800471 "PubMed citation" xref: Reaxys:8815709 "Reaxys Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:40356 relationship: has_functional_parent CHEBI:49026 is_a: CHEBI:22480 [Term] id: CHEBI:62290 name: ethyl N-acetylneuraminate def: "The carboxylic ester that is the ethyl ester of N-acetylneuraminic acid." [] synonym: "ethyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H23NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23NO9/c1-3-22-12(20)13(21)4-7(17)9(14-6(2)16)11(23-13)10(19)8(18)5-15/h7-11,15,17-19,21H,3-5H2,1-2H3,(H,14,16)/t7-,8+,9+,10+,11+,13?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUPUCDUZUNSEOP-CHNADMEASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15845638 "Reaxys Registry Number" xref: CiteXplore:18068975 "PubMed citation" xref: CiteXplore:18487279 "PubMed citation" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17012 [Term] id: CHEBI:62291 name: N-acetylneuraminol def: "The primary alcohol formed by reduction of N-acetylneuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCTQKFZGKNWDGS-JSHWJANJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18487279 "PubMed citation" is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:17012 [Term] id: CHEBI:62301 name: N-acetyl-beta-neuraminol def: "N-Acetylneuraminol with beta-configuration at the anomeric centre." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCTQKFZGKNWDGS-KEWAQLPFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6780968 "Reaxys Registry Number" is_a: CHEBI:62291 [Term] id: CHEBI:62303 name: methyl N-acetylneuraminate def: "The carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid." [] synonym: "methyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OC)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZQMWNJESHHSA-PQYSTZNASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18487279 "PubMed citation" xref: ChEMBL:203468 "ChEMBL COMPOUND" is_a: CHEBI:37696 relationship: has_functional_parent CHEBI:17012 [Term] id: CHEBI:21652 name: N-acyl-O-acetylneuraminic acid synonym: "N-acyl-O-acetylneuraminic acids" RELATED [ChEBI:] synonym: "N-acyl-O-acetylneuraminic acid" EXACT [ChEBI:] is_a: CHEBI:26667 [Term] id: CHEBI:21569 name: N-acetyl-O-acetylneuraminic acid synonym: "N-acetyl-O-acetylneuraminic acids" RELATED [ChEBI:] is_a: CHEBI:21652 [Term] id: CHEBI:32844 name: N-acetyl-4-O-acetylneuraminic acid alt_id: CHEBI:7106 alt_id: CHEBI:21496 def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "4-O-acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBIMVQYUKOENY-XAGGSGLKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04015 "KEGG COMPOUND" xref: ChemIDplus:16655-75-7 "CAS Registry Number" xref: Beilstein:5630815 "Beilstein Registry Number" is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:29006 [Term] id: CHEBI:21498 name: N-acetyl-7-O-acetylneuraminic acid def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10?,11+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUOKWMWKFGDUDQ-ZXQYLZRESA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C04016 "KEGG COMPOUND" is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:28944 [Term] id: CHEBI:21500 name: N-acetyl-9-O-acetylneuraminic acid def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "9-O-Acetylsialic acid" RELATED [ChemIDplus:] synonym: "9-O-Acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Anana" RELATED [ChemIDplus:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYWZBRWKDRMPAS-GRRZBWEESA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C04017 "KEGG COMPOUND" xref: ChemIDplus:55717-54-9 "CAS Registry Number" is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:28999 [Term] id: CHEBI:32960 name: alpha-sialoyl group def: "The acyl group derived from any of the sialic acids in the alpha configuration by removing the hydroxy group from the carboxy group." [] is_a: CHEBI:27207 relationship: has_functional_parent CHEBI:26667 [Term] id: CHEBI:32961 name: beta-sialoyl group def: "The acyl group derived from any of the sialic acids in the beta configuration by removing the hydroxy group from the carboxy group." [] relationship: has_functional_parent CHEBI:26667 is_a: CHEBI:27207 [Term] id: CHEBI:49018 name: neuraminic acid is_a: CHEBI:25508 [Term] id: CHEBI:27851 name: keto-neuraminic acid alt_id: CHEBI:25507 def: "A neuraminic acid that has formula C9H17NO8." [] synonym: "(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQINXKOTJQCISL-GRCPKETISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1714200 "Reaxys Registry Number" xref: Beilstein:1714200 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:25505 is_a: CHEBI:49018 [Term] id: CHEBI:28879 name: 9-O-acetylneuraminic acid alt_id: CHEBI:21939 alt_id: CHEBI:7672 def: "The acetate ester of the primary hydroxy group of neuraminic acid." [] synonym: "9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetylated sialic acid" RELATED [KEGG COMPOUND:] synonym: "O-Acetylneuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJOZNDRNJJZHPZ-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03525 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27851 relationship: has_functional_parent CHEBI:7539 is_a: CHEBI:47622 is_a: CHEBI:25508 [Term] id: CHEBI:7539 name: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid def: "A neuraminic acid that has formula C9H17NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "Neuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-QBTAGHCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06469 "KEGG COMPOUND" xref: Beilstein:5566098 "Beilstein Registry Number" xref: KEGG COMPOUND:114-04-5 "CAS Registry Number" is_a: CHEBI:49018 [Term] id: CHEBI:49022 name: beta-neuraminic acid def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2508435 "Beilstein Registry Number" is_a: CHEBI:7539 [Term] id: CHEBI:49024 name: alpha-neuraminic acid def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-LSRLBZCKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:7539 [Term] id: CHEBI:63281 name: pseudaminic acid def: "A nine-membered ketoaldonic acid that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration." [] synonym: "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "C13H22N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJOSXOOPEBJBMC-LJRWBPDUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21984942 "PubMed citation" xref: CiteXplore:16120604 "PubMed citation" xref: CiteXplore:19218387 "PubMed citation" xref: CiteXplore:21158479 "PubMed citation" xref: CiteXplore:19166860 "PubMed citation" xref: Reaxys:9010355 "Reaxys Registry Number" relationship: is_conjugate_acid_of CHEBI:63282 is_a: CHEBI:63394 [Term] id: CHEBI:22301 name: aldonic acid def: "Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH." [] synonym: "aldonic acid" EXACT [ChEBI:] synonym: "aldonic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:33720 [Term] id: CHEBI:33752 name: hexonic acid def: "Any aldonic acid formed by oxidising the aldehyde group of an aldohexose to a carboxylic acid group." [] synonym: "aldohexonic acids" RELATED [ChEBI:] synonym: "hexonic acid" EXACT [ChEBI:] synonym: "hexonic acids" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:33772 name: gluconic acid derivative def: "A hexonic acid derivative that is formally obtained from gluconic acid." [] synonym: "gluconic acid derivatives" RELATED [ChEBI:] synonym: "gluconic acids" RELATED [ChEBI:] is_a: CHEBI:33752 relationship: has_functional_parent CHEBI:24266 [Term] id: CHEBI:17784 name: 2-amino-2-deoxy-D-gluconic acid alt_id: CHEBI:990 alt_id: CHEBI:20991 alt_id: CHEBI:20996 def: "A gluconic acid derivative that has formula C6H13NO6." [] synonym: "2-amino-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucosaminic acid" RELATED [KEGG COMPOUND:] synonym: "Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "D-Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "D-glucosaminate" RELATED [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03752 "KEGG COMPOUND" xref: KEGG COMPOUND:3646-68-2 "CAS Registry Number" is_a: CHEBI:33772 relationship: is_conjugate_acid_of CHEBI:33805 relationship: has_functional_parent CHEBI:33198 relationship: is_tautomer_of CHEBI:58269 [Term] id: CHEBI:16948 name: N-acetyl-D-glucosaminic acid alt_id: CHEBI:21516 alt_id: CHEBI:7122 alt_id: CHEBI:12562 def: "The N-acetyl derivative of D-glucosaminic acid." [] synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-DBRKOABJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:50257-10-8 "CAS Registry Number" xref: Beilstein:29024-90-6 "CAS Registry Number" xref: Beilstein:50257-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" is_a: CHEBI:33772 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:38439 [Term] id: CHEBI:33779 name: idonic acid derivative def: "A hexonic acid derivative that is formally obtained from idonic acid." [] synonym: "idonic acids" RELATED [ChEBI:] synonym: "idonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33752 relationship: has_functional_parent CHEBI:21337 [Term] id: CHEBI:63442 name: hexonic acid derivative def: "An aldonic acid derivative that is formally obtained from a hexonic acid." [] synonym: "hexonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63441 relationship: has_functional_parent CHEBI:33752 [Term] id: CHEBI:33841 name: altronic acid derivative def: "A hexonic acid derivative that is formally obtained from altronic acid." [] synonym: "altronic acid derivatives" RELATED [ChEBI:] synonym: "altronic acids" RELATED [ChEBI:] is_a: CHEBI:63442 relationship: has_functional_parent CHEBI:33532 [Term] id: CHEBI:33756 name: fuconic acid derivative def: "A hexonic acid derivative that is formally obtained from fuconic acid." [] synonym: "fuconic acids" RELATED [ChEBI:] synonym: "fuconic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63442 relationship: has_functional_parent CHEBI:24116 [Term] id: CHEBI:33777 name: galactonic acid derivative def: "A hexonic acid derivative that is formally obtained from galactonic acid." [] synonym: "galactonic acids" RELATED [ChEBI:] synonym: "galactonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63442 relationship: has_functional_parent CHEBI:24149 [Term] id: CHEBI:33840 name: gulonic acid derivative def: "A hexonic acid derivative that is formally obtained from gulonic acid." [] synonym: "gulonic acids" RELATED [ChEBI:] synonym: "gulonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63442 relationship: has_functional_parent CHEBI:24462 [Term] id: CHEBI:55446 name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonic acid def: "A polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen." [] synonym: "PjCHO acid" RELATED [ChEBI:] synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PjCHO" RELATED [ChEBI:] synonym: "C21H20O14S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADXDKVCSBABQQD-BHJHUSPKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33840 relationship: is_conjugate_acid_of CHEBI:55447 [Term] id: CHEBI:55449 name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid def: "The product of desulfonating 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." [] synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:] synonym: "6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl sufatase-treated PjCHO (acid)" RELATED [ChEBI:] synonym: "C21H20O11" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/t12-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJTESQJBYIKX-MJBIGMRFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33840 relationship: is_conjugate_acid_of CHEBI:55450 [Term] id: CHEBI:33776 name: mannonic acid derivative def: "A hexonic acid derivative that is formally obtained from a mannonic acid." [] synonym: "mannonic acids" RELATED [ChEBI:] synonym: "mannonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63442 relationship: has_functional_parent CHEBI:21054 [Term] id: CHEBI:21056 name: 2-amino-2-deoxy-D-mannonic acid def: "A mannonic acid derivative that has formula C6H13NO6." [] synonym: "2-amino-2-deoxy-D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannosaminic acid" RELATED [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33776 relationship: has_functional_parent CHEBI:33076 [Term] id: CHEBI:28110 name: N-acetyl-D-mannosaminolactone alt_id: CHEBI:21540 alt_id: CHEBI:7143 def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO6." [] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "N-Acetyl-D-mannosaminolactone" EXACT [KEGG COMPOUND:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NELQYZRSPDCGRQ-XZBKPIIZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03776 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21056 is_a: CHEBI:17970 [Term] id: CHEBI:27828 name: N-glycoloyl-D-mannosaminolactone alt_id: CHEBI:7290 alt_id: CHEBI:21724 def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO7." [] synonym: "2-deoxy-2-glycoloylamino-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]-2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGKMWYVYIMDKCV-VYNVVFCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03948 "KEGG COMPOUND" is_a: CHEBI:17970 relationship: has_functional_parent CHEBI:21056 [Term] id: CHEBI:33781 name: rhamnonic acid derivative def: "A hexonic acid derivative that is formally obtained from a rhamnonic acid." [] synonym: "rhamnonic acids" RELATED [ChEBI:] synonym: "rhamnonic acid derivatives" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:21376 is_a: CHEBI:63442 [Term] id: CHEBI:33532 name: altronic acid relationship: is_conjugate_acid_of CHEBI:33530 is_a: CHEBI:33752 [Term] id: CHEBI:46644 name: D-altronic acid def: "An altronic acid that has formula C6H12O7." [] synonym: "D-altronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726061 "Beilstein Registry Number" is_a: CHEBI:33532 relationship: is_conjugate_acid_of CHEBI:17360 [Term] id: CHEBI:24116 name: fuconic acid synonym: "6-deoxygalactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24115 is_a: CHEBI:33752 [Term] id: CHEBI:16824 name: D-fuconic acid alt_id: CHEBI:20939 alt_id: CHEBI:4127 def: "A fuconic acid that has formula C6H12O6." [] synonym: "6-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-MGCNEYSASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01680 "KEGG COMPOUND" is_a: CHEBI:24116 relationship: is_conjugate_acid_of CHEBI:35372 [Term] id: CHEBI:28381 name: D-fucono-1,4-lactone alt_id: CHEBI:4128 alt_id: CHEBI:20940 relationship: has_functional_parent CHEBI:16824 is_a: CHEBI:24117 [Term] id: CHEBI:17291 name: L-fuconic acid alt_id: CHEBI:13101 alt_id: CHEBI:21292 alt_id: CHEBI:6217 alt_id: CHEBI:43743 def: "A fuconic acid that has formula C6H12O6." [] synonym: "6-deoxy-L-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fuconic acid" EXACT [UniProt:] synonym: "L-fuconic acid" EXACT [ChEBI:] synonym: "L-Fuconate" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724572 "Beilstein Registry Number" xref: KEGG COMPOUND:26372-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24116 relationship: is_conjugate_acid_of CHEBI:21291 [Term] id: CHEBI:24149 name: galactonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24148 is_a: CHEBI:33752 [Term] id: CHEBI:16534 name: D-galactonic acid alt_id: CHEBI:4132 def: "A galactonic acid compound having D-configuration." [] synonym: "D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:576-36-3 "CAS Registry Number" xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24149 relationship: is_conjugate_acid_of CHEBI:12931 relationship: is_enantiomer_of CHEBI:37425 [Term] id: CHEBI:15945 name: D-galactono-1,5-lactone alt_id: CHEBI:12933 alt_id: CHEBI:39544 alt_id: CHEBI:20950 alt_id: CHEBI:4134 def: "A galactonolactone that has formula C6H10O6." [] synonym: "D-galactono-1,5-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactonic acid delta-lactone" RELATED [JCBN:] synonym: "D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "D-Galactono-8-lactone" RELATED [KEGG COMPOUND:] synonym: "D-Galactono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOQVHQSTUBQQK-MGCNEYSASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02669 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 is_a: CHEBI:24150 [Term] id: CHEBI:15895 name: D-galactono-1,4-lactone alt_id: CHEBI:4133 alt_id: CHEBI:12932 alt_id: CHEBI:20949 def: "A galactonolactone that has formula C6H10O6." [] synonym: "D-Galactonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-galactonic acid, gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-D-Galactonolactone" RELATED [ChemIDplus:] synonym: "D-galactono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactonic acid gamma-lactone" RELATED [JCBN:] synonym: "D-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "gamma-D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:621697 "ChEMBL COMPOUND" xref: ChemIDplus:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C03383 "KEGG COMPOUND" is_a: CHEBI:24150 relationship: has_functional_parent CHEBI:16534 [Term] id: CHEBI:38440 name: N-acetyl-D-galactosaminic acid def: "A carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido." [] synonym: "2-acetamido-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C8H15NO7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-MVIOUDGNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" xref: Reaxys:2333388 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16534 relationship: is_conjugate_acid_of CHEBI:28655 is_a: CHEBI:63436 is_a: CHEBI:25384 [Term] id: CHEBI:37425 name: L-galactonic acid def: "A galactonic acid compound having L-configuration." [] synonym: "L-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726062 "Reaxys Registry Number" xref: Patent:WO2004029264 "Patent" xref: Patent:US2006166339 "Patent" xref: CiteXplore:16101307 "PubMed citation" xref: Patent:US2008176300 "Patent" xref: Beilstein:1726062 "Beilstein Registry Number" xref: CiteXplore:9111923 "PubMed citation" xref: Patent:EP1543133 "Patent" is_a: CHEBI:24149 relationship: is_enantiomer_of CHEBI:16534 relationship: is_conjugate_acid_of CHEBI:53071 [Term] id: CHEBI:17464 name: L-galactono-1,4-lactone alt_id: CHEBI:6221 alt_id: CHEBI:13106 alt_id: CHEBI:21297 def: "A galactonolactone that has formula C6H10O6." [] synonym: "(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1668-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01115 "KEGG COMPOUND" is_a: CHEBI:24150 relationship: has_functional_parent CHEBI:37425 [Term] id: CHEBI:24266 name: gluconic acid synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24265 is_a: CHEBI:33752 [Term] id: CHEBI:33198 name: D-gluconic acid alt_id: CHEBI:4157 alt_id: CHEBI:42715 alt_id: CHEBI:20986 def: "A gluconic acid having D-configuration." [] synonym: "Glycogenic acid" RELATED [HMDB:] synonym: "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" RELATED [HMDB:] synonym: "D-Gluconsaeure" RELATED [ChEBI:] synonym: "Hexonic acid" RELATED [HMDB:] synonym: "Maltonic acid" RELATED [HMDB:] synonym: "D-Glukonsaeure" RELATED [ChEBI:] synonym: "D-Gluconic acid" EXACT [KEGG COMPOUND:] synonym: "D-gluco-Hexonic acid" RELATED [KEGG COMPOUND:] synonym: "Dextronic acid" RELATED [ChemIDplus:] synonym: "D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gluconic acid" RELATED [ChemIDplus:] synonym: "GLUCONIC ACID" RELATED [PDBeChem:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:83545 "Gmelin Registry Number" xref: Beilstein:1726055 "Beilstein Registry Number" xref: Reaxys:1726055 "Reaxys Registry Number" xref: HMDB:HMDB00625 "HMDB" xref: Wikipedia:Gluconic_Acid "Wikipedia" xref: CiteXplore:22688246 "PubMed citation" xref: CiteXplore:21819772 "PubMed citation" xref: CiteXplore:21086198 "PubMed citation" xref: CiteXplore:19577953 "PubMed citation" xref: CiteXplore:11777404 "PubMed citation" xref: CiteXplore:22541639 "PubMed citation" xref: CiteXplore:21424687 "PubMed citation" xref: MetaCyc:GLUCONATE "MetaCyc" xref: Wikipedia:Gluconic_acid "Wikipedia" xref: CiteXplore:20222845 "PubMed citation" xref: CiteXplore:22352719 "PubMed citation" xref: ChEMBL:595485 "ChEMBL COMPOUND" xref: KEGG COMPOUND:526-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C00257 "KEGG COMPOUND" xref: ChemIDplus:526-95-4 "CAS Registry Number" xref: PDBeChem:GCO "PDBeChem" relationship: has_role CHEBI:38161 is_a: CHEBI:24266 relationship: is_conjugate_acid_of CHEBI:18391 [Term] id: CHEBI:16165 name: D-glucono-1,4-lactone alt_id: CHEBI:4158 alt_id: CHEBI:12956 alt_id: CHEBI:20987 def: "A gluconolactone that has formula C6H10O6." [] synonym: "D-glucono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucono-gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Gluconic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid gamma-lactone" RELATED [JCBN:] synonym: "D-Glucono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "D-glucono-1,4-lactone" EXACT [UniProt:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C03107 "KEGG COMPOUND" is_a: CHEBI:24267 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16217 name: D-glucono-1,5-lactone alt_id: CHEBI:4159 alt_id: CHEBI:43753 alt_id: CHEBI:12957 alt_id: CHEBI:20988 def: "A gluconolactone that has formula C6H10O6." [] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "1,5-D-gluconolactone" RELATED [ChemIDplus:] synonym: "Gluconolactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid delta-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid lactone" RELATED [ChemIDplus:] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-D-gluconolactone" RELATED [ChemIDplus:] synonym: "gluconic delta-lactone" RELATED [ChemIDplus:] synonym: "Glucarolactone" RELATED [KEGG COMPOUND:] synonym: "D-Aldonolactone" RELATED [KEGG COMPOUND:] synonym: "D-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "delta-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "D-threo-Aldono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "1,5-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "D-Glucono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "Gluconic lactone" RELATED [KEGG COMPOUND:] synonym: "Gluconic acid lactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774780 "ChEMBL COMPOUND" xref: Gmelin:50890 "Gmelin Registry Number" xref: Beilstein:83286 "Beilstein Registry Number" xref: Wikipedia:Gluconolactone "Wikipedia" xref: KEGG COMPOUND:C00198 "KEGG COMPOUND" xref: KEGG COMPOUND:90-80-2 "CAS Registry Number" xref: PDBeChem:LGC "PDBeChem" xref: ChemIDplus:90-80-2 "CAS Registry Number" is_a: CHEBI:24267 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:60076 name: 6-O-sinapoyl-D-glucono-1,5-lactone def: "The 6-O-sinapoyl derivative of D-glucono-1,5-lactone." [] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-sinapoylgluconolactone" RELATED [ChEBI:] synonym: "C17H20O10" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYUYAAQFJLICNF-MXWIPWLSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24267 relationship: has_functional_parent CHEBI:16217 relationship: has_functional_parent CHEBI:15714 [Term] id: CHEBI:17863 name: cellobiono-1,5-lactone alt_id: CHEBI:13951 alt_id: CHEBI:58300 alt_id: CHEBI:23060 alt_id: CHEBI:3521 def: "A glycoside consisting of D-glucono-1,5-lactone having a beta-D-glucosyl residue at the 4-position." [] synonym: "beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone" RELATED [ChEBI:] synonym: "cellobiono-1,5-lactone" EXACT [UniProt:] synonym: "Cellobiono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "Cellobiose-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSICMNGKCHFHGP-ZNLUKOTNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01093 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16217 is_a: CHEBI:24400 [Term] id: CHEBI:16138 name: 2-deoxy-D-gluconic acid alt_id: CHEBI:1077 alt_id: CHEBI:11564 def: "A derivative of D-gluconic acid lacking the 2-hydroxy group." [] synonym: "2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-D-gluconic acid" EXACT [UniProt:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PALQXFMLVVWXFD-MRKVFDINSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02782 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57653 is_a: CHEBI:33752 [Term] id: CHEBI:24462 name: gulonic acid def: "A hexonic acid formed by oxidising the aldehyde group of gulose to a carboxylic acid group." [] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24461 is_a: CHEBI:33752 [Term] id: CHEBI:16154 name: L-gulonic acid alt_id: CHEBI:21319 alt_id: CHEBI:6235 alt_id: CHEBI:21318 def: "A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group." [] synonym: "L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gulonic acid" RELATED [KEGG COMPOUND:] synonym: "L-Gulonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:526-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:13115 is_a: CHEBI:24462 [Term] id: CHEBI:17587 name: L-gulono-1,4-lactone alt_id: CHEBI:13116 alt_id: CHEBI:6236 alt_id: CHEBI:58198 alt_id: CHEBI:21320 def: "The furanose form of gulonolactone having L-configuration." [] synonym: "(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gulono-gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulonic acid gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "gamma-Gulonolactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-Gulonolactone" RELATED [KEGG COMPOUND:] synonym: "L-gulono-1,4-lactone" EXACT [UniProt:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01040 "KEGG COMPOUND" xref: KEGG COMPOUND:1128-23-0 "CAS Registry Number" is_a: CHEBI:37433 relationship: has_functional_parent CHEBI:16154 [Term] id: CHEBI:46440 name: 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid relationship: has_functional_parent CHEBI:16154 is_a: CHEBI:46776 is_a: CHEBI:46775 [Term] id: CHEBI:21337 name: idonic acid synonym: "L-idonic acids" RELATED [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33529 is_a: CHEBI:33752 [Term] id: CHEBI:21336 name: L-idonic acid def: "An idonic acid that has formula C6H12O7." [] synonym: "L-idonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21337 relationship: is_conjugate_acid_of CHEBI:17796 [Term] id: CHEBI:21054 name: mannonic acid relationship: is_conjugate_acid_of CHEBI:33526 is_a: CHEBI:33752 [Term] id: CHEBI:33076 name: D-mannonic acid alt_id: CHEBI:21053 alt_id: CHEBI:49545 alt_id: CHEBI:4206 def: "A mannonic acid that has formula C6H12O7." [] synonym: "D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannonate" RELATED [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:794291 "ChEMBL COMPOUND" xref: ChemIDplus:642-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:21054 relationship: is_conjugate_acid_of CHEBI:17767 [Term] id: CHEBI:21376 name: rhamnonic acid synonym: "6-deoxymannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:26544 is_a: CHEBI:33752 [Term] id: CHEBI:17937 name: L-rhamnono-1,4-lactone alt_id: CHEBI:13156 alt_id: CHEBI:6288 alt_id: CHEBI:58327 alt_id: CHEBI:21377 alt_id: CHEBI:6291 alt_id: CHEBI:13159 def: "A five-membered rhamnonolactone having L-configuration." [] synonym: "(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-mannono-1,4-lactone" RELATED [ChEBI:] synonym: "L-Rhamno-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Rhamnono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-rhamnono-1,4-lactone" EXACT [UniProt:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VASLEPDZAKCNJX-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02991 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21376 is_a: CHEBI:26545 [Term] id: CHEBI:17357 name: L-rhamnonic acid alt_id: CHEBI:13158 alt_id: CHEBI:21375 alt_id: CHEBI:6290 def: "A rhamnonic acid that has formula C6H12O6." [] synonym: "6-deoxy-L-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-rhamnonic acid" EXACT [UniProt:] synonym: "L-Rhamnonate" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724577 "Beilstein Registry Number" xref: KEGG COMPOUND:6422-34-0 "CAS Registry Number" xref: KEGG COMPOUND:C01934 "KEGG COMPOUND" is_a: CHEBI:21376 relationship: is_conjugate_acid_of CHEBI:58118 [Term] id: CHEBI:33753 name: pentonic acid synonym: "aldopentonic acids" RELATED [ChEBI:] synonym: "pentonic acids" RELATED [ChEBI:] synonym: "pentonic acid" EXACT [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:63454 name: pentonic acid derivative def: "An aldonic acid derivative that is formally obtained from a pentonic acid." [] synonym: "pentonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63441 relationship: has_functional_parent CHEBI:33753 [Term] id: CHEBI:33843 name: arabinonic acid derivative def: "A pentonic acid derivative that is formally obtained from arabinonic acid." [] synonym: "arabinonic acids" RELATED [ChEBI:] synonym: "arabinonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63454 relationship: has_functional_parent CHEBI:33509 [Term] id: CHEBI:17077 name: 2-carboxy-D-arabinitol alt_id: CHEBI:19495 alt_id: CHEBI:11536 alt_id: CHEBI:1034 def: "The 2-carboxy derivative of D-arabinitol." [] synonym: "2-C-(hydroxymethyl)-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxy-D-arabitol" RELATED [ChEBI:] synonym: "2-Carboxy-D-arabinitol" EXACT [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XONDRGRALZTVKD-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726018 "Beilstein Registry Number" xref: KEGG COMPOUND:C03215 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18333 relationship: is_conjugate_acid_of CHEBI:58008 is_a: CHEBI:33843 [Term] id: CHEBI:33844 name: ribonic acid derivative def: "A pentonic acid derivative that is formally obtained from a ribonic acid." [] synonym: "ribonic acid derivatives" RELATED [ChEBI:] synonym: "ribonic acids" RELATED [ChEBI:] is_a: CHEBI:63454 relationship: has_functional_parent CHEBI:33511 [Term] id: CHEBI:33845 name: xylonic acid derivative def: "A pentonic acid derivative that is formally obtained from xylonic acid." [] synonym: "xylonic acids" RELATED [ChEBI:] synonym: "xylonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63454 relationship: has_functional_parent CHEBI:33828 [Term] id: CHEBI:33509 name: arabinonic acid alt_id: CHEBI:22597 alt_id: CHEBI:22596 synonym: "C5H10O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33753 relationship: is_conjugate_acid_of CHEBI:22595 [Term] id: CHEBI:20912 name: D-arabinonic acid def: "An arabinonic acid that has formula C5H10O6." [] synonym: "D-Arabonic acid" RELATED [ChemIDplus:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "C5H10O6" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-30-2 "CAS Registry Number" xref: Beilstein:1724262 "Beilstein Registry Number" is_a: CHEBI:33509 relationship: is_enantiomer_of CHEBI:33510 relationship: is_conjugate_acid_of CHEBI:16157 [Term] id: CHEBI:16292 name: D-arabinono-1,4-lactone alt_id: CHEBI:20913 alt_id: CHEBI:12914 alt_id: CHEBI:4102 def: "An arabinono-1,4-lactone that has formula C5H8O5." [] synonym: "1,4-D-Arabinonolactone" RELATED [ChemIDplus:] synonym: "(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabonolactone" RELATED [ChemIDplus:] synonym: "D-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C00652 "KEGG COMPOUND" is_a: CHEBI:37422 relationship: has_functional_parent CHEBI:20912 relationship: is_enantiomer_of CHEBI:17100 [Term] id: CHEBI:33510 name: L-arabinonic acid alt_id: CHEBI:21229 alt_id: CHEBI:21230 def: "The L-enantiomer of arabinonic acid." [] synonym: "L-arabinonic acid" EXACT [UniProt:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724269 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:20912 relationship: is_conjugate_acid_of CHEBI:16501 is_a: CHEBI:33509 [Term] id: CHEBI:17100 name: L-arabinono-1,4-lactone alt_id: CHEBI:13075 alt_id: CHEBI:6180 alt_id: CHEBI:21231 def: "An arabinono-1,4-lactone that has formula C5H8O5." [] synonym: "L-Arabino-1,4-lactone" RELATED [ChemIDplus:] synonym: "(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinonic acid gamma-lactone" RELATED [ChEBI:] synonym: "L-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "L-arabino-1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "L-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82060 "Beilstein Registry Number" xref: ChemIDplus:51532-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C01114 "KEGG COMPOUND" is_a: CHEBI:37422 relationship: has_functional_parent CHEBI:33510 relationship: is_enantiomer_of CHEBI:16292 [Term] id: CHEBI:33511 name: ribonic acid is_a: CHEBI:33753 [Term] id: CHEBI:21077 name: D-ribonic acid def: "A ribonic acid that has formula C5H10O6." [] synonym: "D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724264 "Beilstein Registry Number" is_a: CHEBI:33511 relationship: is_conjugate_acid_of CHEBI:17773 [Term] id: CHEBI:17281 name: 2-deoxy-D-ribono-1,4-lactone alt_id: CHEBI:14122 alt_id: CHEBI:11571 alt_id: CHEBI:4430 alt_id: CHEBI:23834 def: "A ribonolactone that has formula C5H8O4." [] synonym: "2,4,5-TP" RELATED [ChemIDplus:] synonym: "(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-ribono-1,4-lactone" RELATED [ChemIDplus:] synonym: "2-deoxy-D-erythro-pentonic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "2,4,5-Trihydroxypentanoic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "2-deoxy-D-erythro-pentono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyribonolactone" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXDEYPPAGPYDP-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:263105 "ChEMBL COMPOUND" xref: ChemIDplus:34371-14-7 "CAS Registry Number" xref: Beilstein:81260 "Beilstein Registry Number" xref: KEGG COMPOUND:C02674 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21077 is_a: CHEBI:37434 [Term] id: CHEBI:33828 name: xylonic acid synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:27345 is_a: CHEBI:33753 [Term] id: CHEBI:48092 name: L-xylonic acid alt_id: CHEBI:46656 alt_id: CHEBI:6323 def: "A xylonic acid that has formula C5H10O6." [] synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylonate" RELATED [KEGG COMPOUND:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3589755 "Beilstein Registry Number" xref: KEGG COMPOUND:C05411 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:28146 is_a: CHEBI:33828 relationship: is_enantiomer_of CHEBI:48093 [Term] id: CHEBI:18118 name: L-xylono-1,4-lactone alt_id: CHEBI:13188 alt_id: CHEBI:21422 alt_id: CHEBI:6324 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylono-1,4-lactone" EXACT [IUPAC:] synonym: "L-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02994 "KEGG COMPOUND" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48092 [Term] id: CHEBI:48093 name: D-xylonic acid alt_id: CHEBI:4262 alt_id: CHEBI:46655 def: "A xylonic acid that has formula C5H10O6." [] synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylonate" RELATED [KEGG COMPOUND:] synonym: "D-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-FLRLBIABSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00502 "KEGG COMPOUND" xref: KEGG COMPOUND:526-91-0 "CAS Registry Number" xref: Beilstein:1724268 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:17746 is_a: CHEBI:33828 relationship: is_enantiomer_of CHEBI:48092 [Term] id: CHEBI:16392 name: D-xylono-1,4-lactone alt_id: CHEBI:4263 alt_id: CHEBI:13030 alt_id: CHEBI:21115 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-FLRLBIABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82061 "Beilstein Registry Number" xref: KEGG COMPOUND:15384-37-9 "CAS Registry Number" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48093 [Term] id: CHEBI:15867 name: D-xylono-1,5-lactone alt_id: CHEBI:4264 alt_id: CHEBI:13031 alt_id: CHEBI:21116 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylonolactone" RELATED [KEGG COMPOUND:] synonym: "D-Xylono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXBSUZSONOQQGK-FLRLBIABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7020302 "Beilstein Registry Number" xref: KEGG COMPOUND:C02266 "KEGG COMPOUND" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48093 [Term] id: CHEBI:33754 name: trionic acid synonym: "trionic acids" RELATED [ChEBI:] synonym: "trionic acid" EXACT [ChEBI:] synonym: "aldotrionic acids" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:33508 name: glyceric acid alt_id: CHEBI:24349 alt_id: CHEBI:24348 alt_id: CHEBI:33846 def: "A trionic acid that has formula C3H6O4." [] synonym: "2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glyceric acid" EXACT [ChemIDplus:] synonym: "2,3-dihydroxypropionic acid" RELATED [ChEBI:] synonym: "C3H6O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721417 "Beilstein Registry Number" xref: Gmelin:164608 "Gmelin Registry Number" xref: ChemIDplus:473-81-4 "CAS Registry Number" is_a: CHEBI:33754 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:30750 name: glyceroyl group synonym: "2,3-dihydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glyceroyl" RELATED [ChEBI:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:33508 is_a: CHEBI:24433 [Term] id: CHEBI:32398 name: D-glyceric acid alt_id: CHEBI:21030 alt_id: CHEBI:4187 def: "A propanoic acid substituted at positions 2 and 3 by hydroxy groups." [] synonym: "D-Glyceric acid" EXACT [HMDB:] synonym: "alpha,beta-Hydroxypropionic acid" RELATED [HMDB:] synonym: "R-glyceric acid" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyceric acid" RELATED [KEGG COMPOUND:] synonym: "C3H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Reaxys:1721418 "Reaxys Registry Number" xref: PDBeChem:DGY "PDBeChem" xref: MetaCyc:GLYCERATE "MetaCyc" xref: Wikipedia:Glyceric_acid "Wikipedia" xref: HMDB:HMDB00139 "HMDB" xref: Beilstein:1721418 "Beilstein Registry Number" xref: KEGG COMPOUND:473-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C00258 "KEGG COMPOUND" is_a: CHEBI:33508 relationship: is_conjugate_acid_of CHEBI:16659 relationship: has_role CHEBI:26619 [Term] id: CHEBI:62509 name: 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid def: "An alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid." [] synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-glucopyranosyl-(1->2)-D-glyceric acid" RELATED [ChEBI:] synonym: "(R)-2-O-alpha-D-glucopyranosyl glyceric acid" RELATED [ChEBI:] synonym: "D-glyceric acid 2-O-(alpha-D-glucopyranoside)" RELATED [ChEBI:] synonym: "C9H16O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-CECBSOHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17369297 "PubMed citation" xref: CiteXplore:20061481 "PubMed citation" xref: Reaxys:1651027 "Reaxys Registry Number" is_a: CHEBI:22390 is_a: CHEBI:61355 relationship: is_conjugate_acid_of CHEBI:62510 relationship: has_functional_parent CHEBI:32398 [Term] id: CHEBI:63456 name: trionic acid derivative def: "An aldonic acid derivative that is formally obtained from a trionic acid." [] synonym: "trionic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63441 relationship: has_functional_parent CHEBI:33754 [Term] id: CHEBI:33755 name: tetronic acid synonym: "aldotetronic acids" RELATED [ChEBI:] synonym: "tetronic acid" EXACT [ChEBI:] synonym: "tetronic acids" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:49060 name: 2,3,4-trihydroxybutanoic acid def: "A tetronic acid that has formula C4H8O5." [] synonym: "2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050097 "LIPID MAPS instance" xref: Beilstein:2205459 "Beilstein Registry Number" is_a: CHEBI:33755 [Term] id: CHEBI:37654 name: erythronic acid synonym: "rel-(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:8036291 "Beilstein Registry Number" xref: Beilstein:1722843 "Beilstein Registry Number" is_a: CHEBI:49060 [Term] id: CHEBI:37655 name: D-erythronic acid def: "An erythronic acid that has formula C4H8O5." [] synonym: "D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722840 "Beilstein Registry Number" is_a: CHEBI:37654 relationship: is_enantiomer_of CHEBI:49058 [Term] id: CHEBI:49058 name: L-erythronic acid def: "An erythronic acid that has formula C4H8O5." [] synonym: "L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722839 "Beilstein Registry Number" is_a: CHEBI:37654 relationship: is_enantiomer_of CHEBI:37655 [Term] id: CHEBI:26984 name: threonic acid synonym: "threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R*,S*)-2,3,4-trihydroxybutanoic acid" RELATED [ChemIDplus:] synonym: "2,3,4-trihydroxy-(threo)-butanoic acid" RELATED [ChemIDplus:] synonym: "rel-(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:1722842 "Beilstein Registry Number" xref: Beilstein:8036290 "Beilstein Registry Number" xref: ChemIDplus:3909-12-4 "CAS Registry Number" is_a: CHEBI:49060 [Term] id: CHEBI:15908 name: L-threonic acid alt_id: CHEBI:9573 alt_id: CHEBI:21402 alt_id: CHEBI:13174 def: "The L-enantiomer of threonic acid." [] synonym: "L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Threonate" RELATED [KEGG COMPOUND:] synonym: "L-Threonate" RELATED [KEGG COMPOUND:] synonym: "L-threonate" RELATED [ChEBI:] synonym: "L-threonic acid" EXACT [UniProt:] synonym: "C4H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722841 "Beilstein Registry Number" xref: KEGG COMPOUND:C01620 "KEGG COMPOUND" xref: KEGG COMPOUND:7306-96-9 "CAS Registry Number" xref: ChemIDplus:7306-96-9 "CAS Registry Number" is_a: CHEBI:26984 relationship: is_enantiomer_of CHEBI:49059 relationship: is_conjugate_acid_of CHEBI:57561 [Term] id: CHEBI:49059 name: D-threonic acid def: "A threonic acid that has formula C4H8O5." [] synonym: "(2S,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722838 "Beilstein Registry Number" is_a: CHEBI:26984 relationship: is_enantiomer_of CHEBI:15908 relationship: is_conjugate_acid_of CHEBI:45912 [Term] id: CHEBI:63455 name: tetronic acid derivative def: "An aldonic acid derivative that is formally obtained from a tetronic acid." [] synonym: "tetronic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63441 relationship: has_functional_parent CHEBI:33755 [Term] id: CHEBI:63441 name: aldonic acid derivative def: "A carbohydrate acid derivative that is formally obtained from an aldonic acid." [] synonym: "aldonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63436 relationship: has_functional_parent CHEBI:22301 [Term] id: CHEBI:22290 name: aldaric acid def: "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups." [] synonym: "aldaric acids" RELATED [ChEBI:] synonym: "aldaric acid" EXACT [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:33720 [Term] id: CHEBI:24577 name: hexaric acid synonym: "hexaric acid" EXACT [ChEBI:] synonym: "hexaric acids" RELATED [ChEBI:] is_a: CHEBI:22290 [Term] id: CHEBI:24138 name: galactaric acid derivative def: "A hexaric acid derivative that is formally obtained from galactaric acid." [] synonym: "galactaric acid derivatives" RELATED [ChEBI:] synonym: "galactaric acids" RELATED [ChEBI:] is_a: CHEBI:24577 relationship: has_functional_parent CHEBI:30852 [Term] id: CHEBI:16590 name: O-feruloylgalactaric acid alt_id: CHEBI:21953 alt_id: CHEBI:12690 alt_id: CHEBI:7684 def: "Galactaric acid in which the hydrogen of one of the alcoholic hydroxy groups has been replaced by a feruloyl group." [] synonym: "O-feruloyl-D-galactaric acid" RELATED [ChEBI:] synonym: "O-Feruloylgalactarate" RELATED [KEGG COMPOUND:] synonym: "C16H18O11" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03156 "KEGG COMPOUND" is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:30852 is_a: CHEBI:24138 [Term] id: CHEBI:52785 name: 2-(E)-O-feruloyl-D-galactaric acid def: "O-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-(E)-O-Feruloyl-D-galactaric acid" RELATED [KEGG COMPOUND:] synonym: "C16H18O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRAOXRUPYISEN-MOEPPVLCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6772911 "Beilstein Registry Number" xref: KEGG COMPOUND:C03156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30852 is_a: CHEBI:16590 relationship: is_conjugate_acid_of CHEBI:58901 [Term] id: CHEBI:63438 name: hexaric acid derivative def: "An aldaric acid derivative that is formally obtained from a hexaric acid." [] synonym: "hexaric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63437 relationship: has_functional_parent CHEBI:24577 [Term] id: CHEBI:33875 name: altraric acid derivative def: "A hexaric acid derivative that is formally obtained from altaric acid." [] synonym: "talaric acids" RELATED [ChEBI:] synonym: "altraric acid derivatives" RELATED [ChEBI:] synonym: "altraric acids" RELATED [ChEBI:] is_a: CHEBI:63438 relationship: has_functional_parent CHEBI:24577 [Term] id: CHEBI:33797 name: glucaric acid derivative def: "A hexanic acid derivative that is formally obtained from glucaric acid." [] synonym: "glucaric acids" RELATED [ChEBI:] synonym: "glucaric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63438 relationship: has_functional_parent CHEBI:17301 [Term] id: CHEBI:17305 name: 2-dehydro-3-deoxy-D-glucaric acid alt_id: CHEBI:11549 alt_id: CHEBI:1058 alt_id: CHEBI:19529 def: "A glucaric acid derivative that has formula C6H8O7." [] synonym: "3-deoxy-D-erythro-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03921 "KEGG COMPOUND" is_a: CHEBI:33797 relationship: has_functional_parent CHEBI:16002 relationship: is_conjugate_acid_of CHEBI:58098 [Term] id: CHEBI:17470 name: 2-O-caffeoylglucaric acid alt_id: CHEBI:1227 alt_id: CHEBI:19429 alt_id: CHEBI:11484 def: "A glucaric acid derivative that has formula C15H16O11." [] synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-Caffeoylglucarate" RELATED [KEGG COMPOUND:] synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:] synonym: "C15H16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMIXKOJEIRRAJW-CDEBNWADSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03062 "KEGG COMPOUND" is_a: CHEBI:33797 relationship: has_functional_parent CHEBI:17301 relationship: is_conjugate_acid_of CHEBI:58157 [Term] id: CHEBI:33873 name: idaric acid derivative def: "A hexanic acid derivative that is formally obtained from idaric acid." [] synonym: "idaric acid derivatives" RELATED [ChEBI:] synonym: "idaric acids" RELATED [ChEBI:] is_a: CHEBI:63438 relationship: has_functional_parent CHEBI:24765 [Term] id: CHEBI:33874 name: mannaric acid derivative def: "A hexaric acid derivative that is formally obtained from mannaric acid." [] synonym: "mannaric acids" RELATED [ChEBI:] synonym: "mannaric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63438 relationship: has_functional_parent CHEBI:25161 [Term] id: CHEBI:33872 name: allaric acid derivative def: "A hexaric acid derivative that is formally obtained from allaric acid." [] synonym: "allaric acid derivatives" RELATED [ChEBI:] synonym: "allaric acids" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:22285 is_a: CHEBI:63438 [Term] id: CHEBI:22285 name: allaric acid def: "A hexaric acid that has formula C6H10O8." [] synonym: "meso-allaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GNSDDBTRSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35383 is_a: CHEBI:24577 [Term] id: CHEBI:26847 name: altraric acid synonym: "talaric acid" RELATED [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35389 is_a: CHEBI:24577 [Term] id: CHEBI:21101 name: D-altraric acid def: "An altraric acid that has formula C6H10O8." [] synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:] synonym: "D-talaric acid" RELATED [ChEBI:] synonym: "D-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728115 "Beilstein Registry Number" is_a: CHEBI:26847 relationship: is_conjugate_acid_of CHEBI:21100 relationship: is_enantiomer_of CHEBI:21398 [Term] id: CHEBI:21398 name: L-altraric acid def: "An altraric acid that has formula C6H10O8." [] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:] synonym: "L-talaric acid" RELATED [ChEBI:] synonym: "L-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728118 "Beilstein Registry Number" is_a: CHEBI:26847 relationship: is_conjugate_acid_of CHEBI:21397 relationship: is_enantiomer_of CHEBI:21101 [Term] id: CHEBI:30852 name: galactaric acid alt_id: CHEBI:5250 alt_id: CHEBI:4130 alt_id: CHEBI:24137 def: "A hexaric acid resulting from formal oxidative ring cleavage of galactose." [] synonym: "acido mucico" RELATED [ChEBI:] synonym: "Saccharolactic acid" RELATED [HMDB:] synonym: "meso-galactaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactosaccharic acid" RELATED [HMDB:] synonym: "Galactarsaeure" RELATED [ChEBI:] synonym: "Mucinsaeure" RELATED [ChEBI:] synonym: "Galaktarsaeure" RELATED [ChEBI:] synonym: "acido galactarico" RELATED [ChEBI:] synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Mucic acid" RELATED [KEGG COMPOUND:] synonym: "Galactaric acid" EXACT [KEGG COMPOUND:] synonym: "Schleimsaeure" RELATED [ChemIDplus:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:526-99-8 "CAS Registry Number" xref: CiteXplore:11675026 "PubMed citation" xref: MetaCyc:D-GALACTARATE "MetaCyc" xref: Patent:WO2010072902 "Patent" xref: ChemIDplus:1728117 "Beilstein Registry Number" xref: NIST Chemistry WebBook:526-99-8 "CAS Registry Number" xref: Gmelin:165629 "Gmelin Registry Number" xref: HMDB:HMDB00639 "HMDB" xref: Wikipedia:Galactaric_acid "Wikipedia" xref: CiteXplore:12459157 "PubMed citation" xref: Reaxys:1728117 "Reaxys Registry Number" xref: KEGG COMPOUND:526-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C00879 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35390 is_a: CHEBI:24577 [Term] id: CHEBI:17301 name: glucaric acid alt_id: CHEBI:24258 alt_id: CHEBI:5393 synonym: "glucosaccharic acid" RELATED [ChemIDplus:] synonym: "tetrahydroxyadipic acid" RELATED [ChemIDplus:] synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:25525-21-7 "CAS Registry Number" xref: Beilstein:1728123 "Beilstein Registry Number" xref: KEGG COMPOUND:C00767 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35392 is_a: CHEBI:24577 [Term] id: CHEBI:17849 name: glucarolactone alt_id: CHEBI:24259 alt_id: CHEBI:5394 alt_id: CHEBI:14312 synonym: "glucarolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucarolactone" EXACT [KEGG COMPOUND:] synonym: "glucarolactone" EXACT [UniProt:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02152 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17301 is_a: CHEBI:37426 [Term] id: CHEBI:16025 name: O-sinapoylglucarolactone alt_id: CHEBI:12698 alt_id: CHEBI:7703 alt_id: CHEBI:21974 relationship: has_functional_parent CHEBI:17849 is_a: CHEBI:37421 [Term] id: CHEBI:16681 name: O-sinapoylglucaric acid alt_id: CHEBI:21973 alt_id: CHEBI:7702 alt_id: CHEBI:12697 synonym: "O-Sinapoylglucarate" RELATED [KEGG COMPOUND:] synonym: "O-sinapoylglucaric acid" EXACT [UniProt:] synonym: "C17H20O12" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02866 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17301 relationship: has_functional_parent CHEBI:15714 is_a: CHEBI:52782 [Term] id: CHEBI:46638 name: O-sinapoyl-D-glucaric acid synonym: "C17H20O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:16681 [Term] id: CHEBI:49198 name: 2-O-sinapoyl-D-glucaric acid def: "The 2-O-sinapoyl derivative of D-glucaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20O12" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQYFEOTBHJJDK-GRRSETRSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46638 relationship: is_conjugate_acid_of CHEBI:58793 [Term] id: CHEBI:16002 name: D-glucaric acid alt_id: CHEBI:4155 alt_id: CHEBI:20982 def: "A glucaric acid that has formula C6H10O8." [] synonym: "saccharic acid" RELATED [NIST Chemistry WebBook:] synonym: "D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucosaccharic acid" RELATED [KEGG COMPOUND:] synonym: "D-Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "L-Gularic acid" RELATED [KEGG COMPOUND:] synonym: "d-Saccharic acid" RELATED [KEGG COMPOUND:] synonym: "D-glucaric acid" EXACT [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-73-0 "CAS Registry Number" xref: Beilstein:1728113 "Beilstein Registry Number" xref: NIST Chemistry WebBook:87-73-0 "CAS Registry Number" xref: Gmelin:604332 "Gmelin Registry Number" xref: KEGG COMPOUND:87-73-0 "CAS Registry Number" xref: KEGG COMPOUND:C00818 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:33801 relationship: is_enantiomer_of CHEBI:47537 is_a: CHEBI:17301 [Term] id: CHEBI:16369 name: 5-dehydro-4-deoxy-D-glucaric acid alt_id: CHEBI:12117 alt_id: CHEBI:20561 alt_id: CHEBI:2048 def: "An oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone." [] synonym: "3-deoxy-L-threo-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7581871 "Reaxys Registry Number" xref: KEGG COMPOUND:C00679 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16002 relationship: is_conjugate_acid_of CHEBI:35453 is_a: CHEBI:50263 is_a: CHEBI:36145 is_a: CHEBI:52618 is_a: CHEBI:61355 [Term] id: CHEBI:47537 name: L-glucaric acid alt_id: CHEBI:47536 alt_id: CHEBI:21300 def: "A glucaric acid that has formula C6H10O8." [] synonym: "L-GLUCARIC ACID" EXACT [PDBeChem:] synonym: "L-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-AJSXGEPRSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LGT "PDBeChem" xref: Beilstein:1728120 "Beilstein Registry Number" is_a: CHEBI:17301 relationship: is_enantiomer_of CHEBI:16002 [Term] id: CHEBI:24765 name: idaric acid synonym: "C6H10O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35384 is_a: CHEBI:24577 [Term] id: CHEBI:21041 name: D-idaric acid def: "An idaric acid that has formula C6H10O8." [] synonym: "D-idaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-MMPJQOAZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24765 relationship: is_enantiomer_of CHEBI:21333 relationship: is_conjugate_acid_of CHEBI:35386 [Term] id: CHEBI:21333 name: L-idaric acid def: "An idaric acid that has formula C6H10O8." [] synonym: "L-idaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ORZLYADOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24765 relationship: is_enantiomer_of CHEBI:21041 relationship: is_conjugate_acid_of CHEBI:35387 [Term] id: CHEBI:25161 name: mannaric acid relationship: is_conjugate_acid_of CHEBI:35388 is_a: CHEBI:24577 [Term] id: CHEBI:21049 name: D-mannaric acid def: "A mannaric acid that has formula C6H10O8." [] synonym: "D-mannaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LDHWTSMMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728112 "Beilstein Registry Number" is_a: CHEBI:25161 relationship: is_conjugate_acid_of CHEBI:21048 relationship: is_enantiomer_of CHEBI:21359 [Term] id: CHEBI:21359 name: L-mannaric acid def: "A mannaric acid that has formula C6H10O8." [] synonym: "L-mannaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728121 "Beilstein Registry Number" is_a: CHEBI:25161 relationship: is_conjugate_acid_of CHEBI:21358 relationship: is_enantiomer_of CHEBI:21049 [Term] id: CHEBI:25896 name: pentaric acid synonym: "pentaric acids" RELATED [ChEBI:] synonym: "pentaric acid" EXACT [ChEBI:] is_a: CHEBI:22290 [Term] id: CHEBI:22592 name: arabinaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35393 [Term] id: CHEBI:20910 name: D-arabinaric acid def: "An arabinaric acid that has formula C5H8O7." [] synonym: "D-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726876 "Beilstein Registry Number" is_a: CHEBI:22592 relationship: is_conjugate_acid_of CHEBI:20909 relationship: is_enantiomer_of CHEBI:21226 [Term] id: CHEBI:21226 name: L-arabinaric acid def: "An arabinaric acid that has formula C5H8O7." [] synonym: "L-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726877 "Beilstein Registry Number" is_a: CHEBI:22592 relationship: is_conjugate_acid_of CHEBI:21225 relationship: is_enantiomer_of CHEBI:20910 [Term] id: CHEBI:26551 name: ribaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35394 [Term] id: CHEBI:27337 name: xylaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35395 [Term] id: CHEBI:63439 name: pentaric acid derivative def: "An aldaric acid derivative that is formally obtained from a pentaric acid." [] synonym: "pentaric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63437 relationship: has_functional_parent CHEBI:25896 [Term] id: CHEBI:26933 name: tetraric acid synonym: "tetraric acids" RELATED [ChEBI:] is_a: CHEBI:22290 [Term] id: CHEBI:26849 name: tartaric acid synonym: "uvic acid" RELATED [ChemIDplus:] synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid," RELATED [ChemIDplus:] synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Vogesensaeure" RELATED [ChEBI:] synonym: "acide tartrique" RELATED [ChEBI:] synonym: "resolvable tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "racemic acid" RELATED [ChemIDplus:] synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "paratartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "para-Weinsaeure" RELATED [ChEBI:] synonym: "racemische Weinsaeure" RELATED [ChEBI:] synonym: "racemic tartaric acid" RELATED [ChemIDplus:] synonym: "acido tartarico" RELATED [ChEBI:] synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus:] synonym: "Traubensaeure" RELATED [ChemIDplus:] synonym: "DL-tartaric acid" RELATED [ChemIDplus:] synonym: "dl-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] xref: Gmelin:82691 "Gmelin Registry Number" xref: ChemIDplus:133-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:133-37-9 "CAS Registry Number" xref: Beilstein:6270431 "Beilstein Registry Number" xref: Beilstein:1725148 "Beilstein Registry Number" is_a: CHEBI:26933 relationship: is_conjugate_acid_of CHEBI:35397 is_a: CHEBI:15674 [Term] id: CHEBI:15671 name: L-tartaric acid alt_id: CHEBI:358 alt_id: CHEBI:18710 alt_id: CHEBI:45866 def: "A tartaric acid that has formula C4H6O6." [] synonym: "(2R,3R)-tartaric acid" RELATED [IUPAC:] synonym: "(R,R)-(+)-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "Rechtsweinsaeure" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" RELATED [ChemIDplus:] synonym: "(+)-Weinsaeure" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "(+)-L-tartaric acid" RELATED [ChemIDplus:] synonym: "Weinsteinsaeure" RELATED [ChemIDplus:] synonym: "(+)-tartaric acid" RELATED [IUPAC:] synonym: "(+)-(R,R)-tartaric acid" RELATED [ChemIDplus:] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threaric acid" RELATED [IUPAC:] synonym: "(R,R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "L-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(+)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "L(+)-TARTARIC ACID" RELATED [PDBeChem:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4231301 "Beilstein Registry Number" xref: NIST Chemistry WebBook:87-69-4 "CAS Registry Number" xref: Beilstein:1725147 "Beilstein Registry Number" xref: Gmelin:82690 "Gmelin Registry Number" xref: ChemIDplus:526-83-0 "CAS Registry Number" xref: ChEMBL:798665 "ChEMBL COMPOUND" xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" xref: ChemIDplus:87-69-4 "CAS Registry Number" xref: PDBeChem:TLA "PDBeChem" relationship: is_enantiomer_of CHEBI:15672 relationship: is_conjugate_acid_of CHEBI:35398 is_a: CHEBI:26849 [Term] id: CHEBI:15672 name: D-tartaric acid alt_id: CHEBI:18806 alt_id: CHEBI:446 alt_id: CHEBI:45873 def: "A tartaric acid that has formula C4H6O6." [] synonym: "D-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(S,S)-tartaric acid" RELATED [ChemIDplus:] synonym: "(2S,3S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "Linksweinsaeure" RELATED [ChEBI:] synonym: "(-)-tartaric acid" RELATED [IUPAC:] synonym: "(S,S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "(-)-Weinsaeure" RELATED [ChEBI:] synonym: "(2S,3S)-tartaric acid" RELATED [IUPAC:] synonym: "D-threaric acid" RELATED [IUPAC:] synonym: "(-)-D-tartaric acid" RELATED [ChemIDplus:] synonym: "D-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "(S,S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(-)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "D(-)-TARTARIC ACID" RELATED [PDBeChem:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725145 "Beilstein Registry Number" xref: ChEMBL:774812 "ChEMBL COMPOUND" xref: Beilstein:4666810 "Beilstein Registry Number" xref: Gmelin:50225 "Gmelin Registry Number" xref: NIST Chemistry WebBook:147-71-7 "CAS Registry Number" xref: ChemIDplus:147-71-7 "CAS Registry Number" xref: KEGG COMPOUND:147-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C02107 "KEGG COMPOUND" xref: PDBeChem:TAR "PDBeChem" relationship: is_enantiomer_of CHEBI:15671 relationship: is_conjugate_acid_of CHEBI:35399 is_a: CHEBI:26849 [Term] id: CHEBI:15674 name: 2,3-dihydroxybutanedioic acid alt_id: CHEBI:9404 def: "A tetraric acid that has formula C4H6O6." [] synonym: "2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27021 "Gmelin Registry Number" xref: ChEMBL:300071 "ChEMBL COMPOUND" xref: Wikipedia:Tartaric_Acid "Wikipedia" is_a: CHEBI:26933 relationship: is_conjugate_acid_of CHEBI:48929 [Term] id: CHEBI:15673 name: meso-tartaric acid alt_id: CHEBI:45680 alt_id: CHEBI:25206 alt_id: CHEBI:10599 def: "A 2,3-dihydroxybutanedioic acid that has formula C4H6O6." [] synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mesotartaric acid" RELATED [ChemIDplus:] synonym: "(2R,3S)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "meso-tartaric acid" EXACT [IUPAC:] synonym: "erythraric acid" RELATED [IUPAC:] synonym: "meso-tartaric acid" EXACT [UniProt:] synonym: "(2R,3S)-tartaric acid" RELATED [IUPAC:] synonym: "Mesoweinsaeure" RELATED [ChEBI:] synonym: "internally compensated tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "unresolvable tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "S,R MESO-TARTARIC ACID" RELATED [PDBeChem:] synonym: "meso-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:147-73-9 "CAS Registry Number" xref: Beilstein:4666811 "Beilstein Registry Number" xref: ChEMBL:478552 "ChEMBL COMPOUND" xref: Beilstein:1725146 "Beilstein Registry Number" xref: Gmelin:3214 "Gmelin Registry Number" xref: PDBeChem:SRT "PDBeChem" xref: ChemIDplus:147-73-9 "CAS Registry Number" xref: KEGG COMPOUND:147-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C00552 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35400 is_a: CHEBI:15674 [Term] id: CHEBI:63440 name: tetraric acid derivative def: "An aldaric acid derivative that is formally obtained from a tetraric acid." [] synonym: "tetraric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63437 relationship: has_functional_parent CHEBI:26933 [Term] id: CHEBI:63437 name: aldaric acid derivative def: "A carbohydrate acid derivative that is formally obtained from an aldaric acid." [] synonym: "aldaric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63436 relationship: has_functional_parent CHEBI:22290 [Term] id: CHEBI:27252 name: uronic acid def: "Uronic acids are monocarboxylic acids formally derived by oxidation to a carboxy group of the terminal -CH2OH group of aldoses." [] synonym: "uronic acids" RELATED [ChEBI:] synonym: "uronic acid" EXACT [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:24592 name: hexuronic acid synonym: "hexuronic acids" RELATED [ChEBI:] synonym: "hexuronic acid" EXACT [ChEBI:] is_a: CHEBI:27252 [Term] id: CHEBI:17782 name: 5-dehydro-4-deoxy-D-glucuronic acid alt_id: CHEBI:20357 alt_id: CHEBI:1821 def: "A hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone." [] synonym: "4-deoxy-L-threo-5-hexulosuronic acid" RELATED [ChEBI:] synonym: "4-deoxy-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-UCORVYFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" xref: CiteXplore:16630576 "PubMed citation" xref: CiteXplore:21147778 "PubMed citation" xref: CiteXplore:16893885 "PubMed citation" xref: CiteXplore:19416976 "PubMed citation" xref: CiteXplore:15148314 "PubMed citation" xref: CiteXplore:10441389 "PubMed citation" is_a: CHEBI:24592 relationship: is_conjugate_acid_of CHEBI:17117 is_a: CHEBI:17478 [Term] id: CHEBI:33883 name: fructuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24113 name: fructuronic acid synonym: "fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24112 is_a: CHEBI:33883 [Term] id: CHEBI:20937 name: D-fructuronic acid synonym: "D-lyxo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24113 relationship: is_conjugate_acid_of CHEBI:16849 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:4126 name: D-fructofuranuronic acid def: "The furanose form of D-fructuronic acid." [] synonym: "D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructuronate" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-XDJBDKDSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00905 "KEGG COMPOUND" is_a: CHEBI:20937 relationship: has_functional_parent CHEBI:37721 relationship: is_conjugate_acid_of CHEBI:59863 [Term] id: CHEBI:47948 name: alpha-D-fructuronic acid def: "The alpha anomer of D-fructofuranuronic acid." [] synonym: "beta-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-fructofuranuronic acid" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SYXVZTBSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7166676 "Beilstein Registry Number" is_a: CHEBI:4126 relationship: has_functional_parent CHEBI:37720 relationship: is_conjugate_acid_of CHEBI:59882 [Term] id: CHEBI:47949 name: beta-D-fructuronic acid def: "The beta anomer of D-fructofuranuronic acid." [] synonym: "beta-D-fructofuranuronic acid" RELATED [ChEBI:] synonym: "alpha-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SHPLCBCASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7166677 "Beilstein Registry Number" is_a: CHEBI:4126 relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_acid_of CHEBI:59883 [Term] id: CHEBI:47950 name: keto-D-fructuronic acid def: "The straight-chain keto form of D-fructuronic acid." [] synonym: "keto-D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid" RELATED [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-WISUUJSJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726802 "Beilstein Registry Number" xref: ChEMBL:1093000 "ChEMBL COMPOUND" is_a: CHEBI:20937 relationship: has_functional_parent CHEBI:48095 relationship: is_conjugate_acid_of CHEBI:59881 [Term] id: CHEBI:33808 name: galacturonic acids is_a: CHEBI:24592 [Term] id: CHEBI:33809 name: digalacturonic acid synonym: "Digalacturonic acid" EXACT [KEGG COMPOUND:] synonym: "C12H18O13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02273 "KEGG COMPOUND" is_a: CHEBI:33808 relationship: is_conjugate_acid_of CHEBI:28737 is_a: CHEBI:35317 [Term] id: CHEBI:40583 name: alpha-D,alpha-D-digalacturonic acid alt_id: CHEBI:22369 alt_id: CHEBI:40577 def: "A digalacturonic acid that has formula C12H18O13." [] synonym: "4-O-(alpha-D-galactopyranosyluronic acid)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "Digalacturonic acid" RELATED [ChemIDplus:] synonym: "4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChEBI:] synonym: "(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DIGALACTURONIC ACID" RELATED [PDBeChem:] synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [PDBeChem:] synonym: "C12H18O13" RELATED FORMULA [ChemIDplus:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGSYEZFZPOZFNC-MMGXBETBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28144-27-6 "CAS Registry Number" xref: PDBeChem:AD0 "PDBeChem" is_a: CHEBI:33809 relationship: is_conjugate_acid_of CHEBI:39473 [Term] id: CHEBI:33830 name: galacturonic acid alt_id: CHEBI:5261 alt_id: CHEBI:24176 synonym: "Galacturonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:14982-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C08348 "KEGG COMPOUND" is_a: CHEBI:33808 relationship: is_conjugate_acid_of CHEBI:24175 [Term] id: CHEBI:18024 name: D-galacturonic acid alt_id: CHEBI:20976 alt_id: CHEBI:20978 synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galacturonate" RELATED [ChEBI:] synonym: "D-galacturonic acids" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33830 [Term] id: CHEBI:27548 name: D-galacturono-1,4-lactone alt_id: CHEBI:20979 alt_id: CHEBI:4154 is_a: CHEBI:37423 relationship: has_functional_parent CHEBI:18024 [Term] id: CHEBI:4153 name: D-galactopyranuronic acid def: "A D-galacturonic acid that has formula C6H10O7." [] synonym: "D-Galacturonic acid" RELATED [KEGG COMPOUND:] synonym: "D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-YMDCURPLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:685-73-4 "CAS Registry Number" xref: Beilstein:1427739 "Beilstein Registry Number" xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" xref: CiteXplore:7540499 "PubMed citation" xref: Gmelin:1421108 "Gmelin Registry Number" is_a: CHEBI:18024 [Term] id: CHEBI:33885 name: alpha-D-galacturonic acid alt_id: CHEBI:22384 alt_id: CHEBI:40543 alt_id: CHEBI:33884 def: "The alpha-anomer of D-galacturonic acid." [] synonym: "alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1285547 "Beilstein Registry Number" xref: Gmelin:1221534 "Gmelin Registry Number" xref: PDBeChem:ADA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:58658 is_a: CHEBI:4153 [Term] id: CHEBI:47954 name: beta-D-galacturonic acid def: "A D-galactopyranuronic acid that has formula C6H10O7." [] synonym: "beta-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-DTEWXJGMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1427743 "Beilstein Registry Number" xref: Beilstein:8136236 "Beilstein Registry Number" is_a: CHEBI:4153 [Term] id: CHEBI:62969 name: polygalacturonic acid def: "An oligosaccharide of more than twenty D-galacturonic acid residues joined by alpha(1->4) glycosidic linkages. In the diagram, n > 18." [] synonym: "C18H26O19" RELATED FORMULA [ChEBI:] xref: CiteXplore:21171563 "PubMed citation" xref: CiteXplore:21188612 "PubMed citation" xref: CiteXplore:21161225 "PubMed citation" xref: CiteXplore:21139441 "PubMed citation" is_a: CHEBI:50699 relationship: has_functional_parent CHEBI:4153 [Term] id: CHEBI:47962 name: aldehydo-D-galacturonic acid def: "A D-galacturonic acid that has formula C6H10O7." [] synonym: "aldehydo-D-galacturonic acid" EXACT [UniProt:] synonym: "aldehydo-D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "D-galacturonic acid" RELATED [ChemIDplus:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:465146 "Gmelin Registry Number" xref: Beilstein:1727087 "Beilstein Registry Number" xref: ChemIDplus:685-73-4 "CAS Registry Number" is_a: CHEBI:18024 relationship: is_conjugate_acid_of CHEBI:12952 [Term] id: CHEBI:35333 name: 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid def: "A galacturonic acid that has formula C12H16O12." [] synonym: "4-O-(4-deoxy-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O12" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-NYRKXTQQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33808 [Term] id: CHEBI:15863 name: 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:1768 alt_id: CHEBI:11934 alt_id: CHEBI:20291 def: "A D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position." [] synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid" RELATED [UniProt:] synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-HFKJOTJWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04733 "KEGG COMPOUND" is_a: CHEBI:35333 relationship: is_conjugate_acid_of CHEBI:57544 [Term] id: CHEBI:27450 name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:28551 alt_id: CHEBI:1767 alt_id: CHEBI:1769 alt_id: CHEBI:20289 alt_id: CHEBI:20290 def: "A 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid that has formula C12H16O12." [] synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonic acid" RELATED [ChEBI:] synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "C12H16O12" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-GAWNPARCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10297030 "Beilstein Registry Number" xref: KEGG COMPOUND:C06118 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60189 is_a: CHEBI:35333 [Term] id: CHEBI:33886 name: glucuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24298 name: glucuronic acid synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucuronsaeure" RELATED [ChEBI:] synonym: "Glukuronsaeure" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24297 is_a: CHEBI:33886 [Term] id: CHEBI:4178 name: D-glucuronic acid synonym: "D-Glucuronsaeure" RELATED [ChEBI:] synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glukuronsaeure" RELATED [ChEBI:] synonym: "Glucuronic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:6556-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" is_a: CHEBI:24298 relationship: is_conjugate_acid_of CHEBI:15748 [Term] id: CHEBI:17676 name: 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid alt_id: CHEBI:11137 alt_id: CHEBI:18866 alt_id: CHEBI:511 def: "A glucuronic acid that has formula C12H18O13." [] synonym: "(beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-beta-D-glucuronosyl-D-glucuronate" RELATED [ChEBI:] synonym: "1,2-beta-D-Glucuronosyl-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "C12H18O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNADAQGVSDVMI-CCLDAEICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04354 "KEGG COMPOUND" is_a: CHEBI:33886 relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24405 relationship: is_conjugate_acid_of CHEBI:58230 [Term] id: CHEBI:18268 name: D-glucurono-6,3-lactone alt_id: CHEBI:21018 alt_id: CHEBI:4181 alt_id: CHEBI:12976 def: "A glucuronolactone that has formula C6H8O6." [] synonym: "D-Glucofuranuronic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "Glucurolactone" RELATED [ChemIDplus:] synonym: "D-Glucuronic acid lactone" RELATED [ChemIDplus:] synonym: "D-glucurono-6,3-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucurone" RELATED [KEGG COMPOUND:] synonym: "D-Glucurono-3,6-lactone" RELATED [KEGG COMPOUND:] synonym: "Glucurone" RELATED [KEGG COMPOUND:] synonym: "D-Glucuronolactone" RELATED [KEGG COMPOUND:] synonym: "Glucofuranurono-6,3-lactone" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYUXSRADSPPKRZ-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C02670 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24301 [Term] id: CHEBI:17039 name: D-glucurono-6,2-lactone alt_id: CHEBI:12977 alt_id: CHEBI:4180 alt_id: CHEBI:21019 def: "A glucuronolactone that has formula C6H8O6." [] synonym: "D-glucurono-6,2-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucurono-6,2-lactone" EXACT [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBQGSJDKHSBLDG-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03387 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24301 [Term] id: CHEBI:47952 name: D-glucopyranuronic acid def: "A D-glucuronic acid in cyclic pyranose form." [] synonym: "D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucuronic acid" RELATED [UniProt:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-AQKNRBDQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1427741 "Beilstein Registry Number" xref: CiteXplore:19093370 "PubMed citation" xref: CiteXplore:16658890 "PubMed citation" xref: CiteXplore:6814425 "PubMed citation" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" xref: CiteXplore:7504304 "PubMed citation" xref: CiteXplore:1276 "PubMed citation" xref: ChemIDplus:528-16-5 "CAS Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: CiteXplore:8049386 "PubMed citation" xref: CiteXplore:6838587 "PubMed citation" xref: CiteXplore:8111290 "PubMed citation" xref: Gmelin:397418 "Gmelin Registry Number" xref: CiteXplore:17440709 "PubMed citation" xref: ChEMBL:599823 "ChEMBL COMPOUND" is_a: CHEBI:4178 relationship: is_conjugate_acid_of CHEBI:58720 [Term] id: CHEBI:42717 name: alpha-D-glucuronic acid alt_id: CHEBI:42714 alt_id: CHEBI:35182 def: "A D-glucopyranuronic acid that has formula C6H10O7." [] synonym: "D-GLUCURONIC ACID" RELATED [PDBeChem:] synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [PDBeChem:] synonym: "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1285548 "Beilstein Registry Number" xref: Gmelin:397419 "Gmelin Registry Number" xref: PDBeChem:GCU "PDBeChem" is_a: CHEBI:47952 [Term] id: CHEBI:28860 name: beta-D-glucuronic acid alt_id: CHEBI:40973 alt_id: CHEBI:21016 alt_id: CHEBI:10395 def: "A D-glucopyranuronic acid that has formula C6H10O7." [] synonym: "beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucuronic acid" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranuronic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-QIUUJYRFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:741063 "ChEMBL COMPOUND" xref: Beilstein:1427744 "Beilstein Registry Number" xref: PDBeChem:BDP "PDBeChem" xref: Gmelin:2497864 "Gmelin Registry Number" xref: KEGG COMPOUND:C08350 "KEGG COMPOUND" is_a: CHEBI:47952 [Term] id: CHEBI:53688 name: methyl beta-D-glucuronoside def: "Derivative of beta-D-glucuronic acid in which a methoxy- group occurs at the anomeric carbon." [] synonym: "beta-methyl-D-glucuronoside" RELATED [ChEBI:] synonym: "methyl beta-D-glucuronoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-beta-D-glucuronoside" RELATED [ChEBI:] synonym: "C7H12O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOFXVYGDIRCHEQ-GHQVIJFQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:24298 relationship: has_functional_parent CHEBI:28860 [Term] id: CHEBI:59383 name: 2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA def: "An amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position." [] synonym: "4-O-(4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:] synonym: "4-O-(4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:] synonym: "GPL-25 terminal disaccharide" RELATED [ChEBI:] synonym: "4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid" RELATED [IUPAC:] synonym: "2-Me-alpha-L-Fuc4NAc-(1->4)-beta-D-GlcA" RELATED [ChEBI:] synonym: "4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl-(1->4)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25NO11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNQNSKKTSAQQTD-WESIPVNNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:28860 [Term] id: CHEBI:64689 name: mycophenolic acid O-acyl-glucuronide def: "A carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid." [] synonym: "mycophenolic acid acyl glucuronide" RELATED [ChEBI:] synonym: "mycophenolic acid acyl-glucuronide" RELATED [ChEBI:] synonym: "mycophenolic acid-O-acyl-beta-D-glucopyranuronoside" RELATED [ChEBI:] synonym: "1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AcMPAG" RELATED [ChEBI:] synonym: "C23H28O12" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBMSTEZXAMABFF-UEARNRKISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17908922 "PubMed citation" xref: CiteXplore:19744471 "PubMed citation" xref: CiteXplore:22294686 "PubMed citation" xref: CiteXplore:21839692 "PubMed citation" xref: Reaxys:9103529 "Reaxys Registry Number" xref: CiteXplore:16931568 "PubMed citation" is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:168396 relationship: has_functional_parent CHEBI:28860 is_a: CHEBI:37581 is_a: CHEBI:33853 is_a: CHEBI:33308 [Term] id: CHEBI:62819 name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->]n def: "A glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosamine units joined by (1->4)-linkages. The capsular polysaccharide produced by the E. coli K5 strain." [] synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "(GlcNAc-GlcA)n" RELATED [ChEBI:] synonym: "K5" RELATED [ChEBI:] synonym: "poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C14H21NO11)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:16860191 "PubMed citation" xref: CiteXplore:15658847 "PubMed citation" is_a: CHEBI:18085 relationship: has_functional_parent CHEBI:47952 [Term] id: CHEBI:47953 name: aldehydo-D-glucuronic acid def: "A D-glucuronic acid that has formula C6H10O7." [] synonym: "D-glucuronic acid" RELATED [ChemIDplus:] synonym: "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "aldehydo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-QTBDOELSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727083 "Beilstein Registry Number" xref: ChemIDplus:6556-12-3 "CAS Registry Number" xref: Beilstein:2050314 "Beilstein Registry Number" xref: Gmelin:1876650 "Gmelin Registry Number" is_a: CHEBI:4178 relationship: has_functional_parent CHEBI:42758 [Term] id: CHEBI:50923 name: 5-deoxy-D-glucuronic acid def: "The 5-deoxygenated analogue of D-glucuronic acid." [] synonym: "5-Deoxy glucuronic acid" RELATED [KEGG COMPOUND:] synonym: "5-deoxy-D-xylo-hexuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPITTXOWHLWIEK-IWGUZYHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16737 "KEGG COMPOUND" is_a: CHEBI:33886 relationship: has_functional_parent CHEBI:4178 relationship: is_conjugate_acid_of CHEBI:58852 [Term] id: CHEBI:28870 name: 1-O-all-trans-retinoyl-beta-glucuronic acid alt_id: CHEBI:22350 alt_id: CHEBI:10196 def: "A glucuronic acid that has formula C26H36O8." [] synonym: "O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Retinoyl glucuronide" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoyl-beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C26H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTGFYEHKPMOVNE-NEFMKCFNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:401-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C11061 "KEGG COMPOUND" is_a: CHEBI:33886 relationship: has_functional_parent CHEBI:15367 [Term] id: CHEBI:22872 name: (glucosyluronic acid)bilirubin synonym: "(glucosyluronic acid)bilirubins" RELATED [ChEBI:] synonym: "bilirubin glucuronosides" RELATED [ChEBI:] is_a: CHEBI:33886 [Term] id: CHEBI:18392 name: bis(beta-glucosyluronic acid)bilirubin alt_id: CHEBI:22871 alt_id: CHEBI:13899 alt_id: CHEBI:22873 alt_id: CHEBI:3100 def: "A (glucosyluronic acid)bilirubin that has formula C45H52N4O18." [] synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin-bisglucuronoside" RELATED [KEGG COMPOUND:] synonym: "Bilirubin beta-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "C45H52N4O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C05787 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58471 is_a: CHEBI:22872 [Term] id: CHEBI:16427 name: mono(glucosyluronic acid)bilirubin alt_id: CHEBI:22874 alt_id: CHEBI:3101 alt_id: CHEBI:13900 def: "A (glucosyluronic acid)bilirubin that has formula C39H44N4O12." [] synonym: "1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin glucuronide" RELATED [ChemIDplus:] synonym: "Bilirubin glucuronate" RELATED [ChemIDplus:] synonym: "Bilirubin-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "Bilirubin monoglucuronide" RELATED [KEGG COMPOUND:] synonym: "C39H44N4O12" RELATED FORMULA [ChEBI:] synonym: "C39H44N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBDURHEPGRPSR-GEADQAOESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27071-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C03374 "KEGG COMPOUND" xref: KEGG COMPOUND:27071-67-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57767 is_a: CHEBI:22872 [Term] id: CHEBI:33896 name: guluronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24464 name: guluronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33816 is_a: CHEBI:33896 [Term] id: CHEBI:28378 name: L-guluronic acid alt_id: CHEBI:6238 alt_id: CHEBI:21322 def: "A guluronic acid that has formula C6H10O7." [] synonym: "L-guluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Guluronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1986-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C06477 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:33817 is_a: CHEBI:24464 [Term] id: CHEBI:33897 name: iduronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24769 name: iduronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33820 is_a: CHEBI:33897 [Term] id: CHEBI:28481 name: L-iduronic acid alt_id: CHEBI:6252 alt_id: CHEBI:21341 def: "An iduronic acid that has formula C6H10O7." [] synonym: "L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Iduronic acid" EXACT [KEGG COMPOUND:] synonym: "D-ido-hexuronic acid" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06472 "KEGG COMPOUND" xref: KEGG COMPOUND:2073-35-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:21338 is_a: CHEBI:24769 [Term] id: CHEBI:47902 name: idopyranuronic acid synonym: "idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24769 [Term] id: CHEBI:47903 name: L-idopyranuronic acid def: "An idopyranuronic acid that has formula C6H10O7." [] synonym: "L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-HNFCZKTMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2213581 "Beilstein Registry Number" is_a: CHEBI:47902 [Term] id: CHEBI:43394 name: alpha-L-iduronic acid def: "A L-idopyranuronic acid that has formula C6H10O7." [] synonym: "L-IDURONIC ACID" RELATED [PDBeChem:] synonym: "alpha-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-VCSGLWQLSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IDR "PDBeChem" is_a: CHEBI:47903 [Term] id: CHEBI:33898 name: mannuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:25176 name: mannuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33821 is_a: CHEBI:33898 [Term] id: CHEBI:16224 name: D-mannuronic acid alt_id: CHEBI:21064 alt_id: CHEBI:4214 def: "A mannuronic acid that has formula C6H10O7." [] synonym: "D-mannuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:25176 relationship: is_conjugate_acid_of CHEBI:30624 [Term] id: CHEBI:33899 name: tagaturonic acids is_a: CHEBI:24592 [Term] id: CHEBI:26845 name: tagaturonic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33899 [Term] id: CHEBI:21099 name: D-tagaturonic acid def: "A tagaturonic acid that has formula C6H10O7." [] synonym: "D-arabino-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-WDCZJNDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26845 relationship: is_conjugate_acid_of CHEBI:17886 [Term] id: CHEBI:62476 name: 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose def: "A glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose." [] synonym: "6-deoxy-2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "C12H18O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBUKNNGDHZLXKG-UYKOWFBBSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13121 "MetaCyc" xref: CiteXplore:16870154 "PubMed citation" xref: CiteXplore:15906318 "PubMed citation" xref: CiteXplore:16781735 "PubMed citation" is_a: CHEBI:24592 is_a: CHEBI:55333 relationship: is_conjugate_acid_of CHEBI:62478 [Term] id: CHEBI:62479 name: 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid def: "A hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer)." [] synonym: "(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid" RELATED [ChEBI:] synonym: "4-deoxy-L-threo-5-hexosulose-uronic acid" RELATED [ChEBI:] synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronose" RELATED [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKKJSVSFCTLRY-DJSBZWDSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24592 relationship: is_conjugate_acid_of CHEBI:62482 [Term] id: CHEBI:33807 name: penturonic acid synonym: "penturonic acid" EXACT [ChEBI:] synonym: "penturonic acids" RELATED [ChEBI:] is_a: CHEBI:27252 [Term] id: CHEBI:33550 name: xyluronic acid alt_id: CHEBI:27357 alt_id: CHEBI:27356 synonym: "C5H8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33807 [Term] id: CHEBI:46646 name: D-xyluronic acid def: "A xyluronic acid that has formula C5H8O6." [] synonym: "D-xyluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQUZNVATTCZTQO-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725519 "Beilstein Registry Number" is_a: CHEBI:33550 [Term] id: CHEBI:41893 name: 4-deoxy-Delta(4)-beta-D-GlcpA def: "A uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5." [] synonym: "4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID" RELATED [PDBeChem:] synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKKJSVSFCTLRY-YKKSOZKNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DGC "PDBeChem" xref: Reaxys:5515873 "Reaxys Registry Number" is_a: CHEBI:27252 [Term] id: CHEBI:63414 name: uronic acid derivative def: "A monosaccharide that is formally obtained from a uronic acid." [] synonym: "uronic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:27252 [Term] id: CHEBI:37696 name: carbohydrate acid ester synonym: "carbohydrate acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:33720 is_a: CHEBI:63436 [Term] id: CHEBI:17163 name: S-methyl D-thioglycerate alt_id: CHEBI:12748 alt_id: CHEBI:8963 alt_id: CHEBI:22054 def: "A carbohydrate acid ester that has formula C4H8O3S." [] synonym: "S-methyl (2R)-2,3-dihydroxypropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "C4H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKHCZJYTWZIFMC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03804 "KEGG COMPOUND" xref: Beilstein:1701892 "Beilstein Registry Number" is_a: CHEBI:37696 is_a: CHEBI:51277 [Term] id: CHEBI:63014 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CO2Me def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre." [] synonym: "methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}ethyl)sulfanyl]propanoate" RELATED [ChEBI:] synonym: "2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "Galalpha1-4Galbeta1-4Glcbeta-O-CETE" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O-CETE" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CO2Me" RELATED [ChEBI:] synonym: "methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O-CETE" RELATED [ChEBI:] synonym: "C24H42O18S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O18S/c1-36-12(28)2-4-43-5-3-37-22-18(34)15(31)20(10(7-26)39-22)42-24-19(35)16(32)21(11(8-27)40-24)41-23-17(33)14(30)13(29)9(6-25)38-23/h9-11,13-27,29-35H,2-8H2,1H3/t9-,10-,11-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLNBODFVZWIDY-HZUJBJQYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5692077 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:37696 is_a: CHEBI:22327 [Term] id: CHEBI:63015 name: alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CO2Me def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CO2Me" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-O-CETE" RELATED [ChEBI:] synonym: "2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl]oxy}ethyl)sulfanyl]propanoate" RELATED [ChEBI:] synonym: "Galalpha1-4Galbeta-O-CETE" RELATED [ChEBI:] synonym: "methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-methoxycarbonylethylthio)ethyl 4-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O-CETE" RELATED [ChEBI:] synonym: "C18H32O13S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13S/c1-27-10(21)2-4-32-5-3-28-17-15(26)13(24)16(9(7-20)30-17)31-18-14(25)12(23)11(22)8(6-19)29-18/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUKMGDDIIPRPIT-IUFQMOGLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5660241 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:37696 is_a: CHEBI:22327 [Term] id: CHEBI:59201 name: (2xi)-D-gluco-heptonic acid def: "An unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid." [] synonym: "(2xi)-D-glycero-D-ido-heptonic acid" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-gulo-heptonic acid" RELATED [ChEBI:] synonym: "(2xi)-D-gluco-heptonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWMLJOLKUYYJFJ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:59200 is_a: CHEBI:33720 [Term] id: CHEBI:59348 name: alpha-D-Ko def: "An octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo)." [] synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ko" RELATED [ChEBI:] synonym: "C8H14O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQQWVQCNFJXTNV-CXERMUKYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19767317 "PubMed citation" xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:33720 is_a: CHEBI:33919 is_a: CHEBI:25384 [Term] id: CHEBI:15622 name: 2,3-diketogulonic acid alt_id: CHEBI:10900 alt_id: CHEBI:18578 alt_id: CHEBI:60793 alt_id: CHEBI:226 def: "A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups." [] synonym: "L-threo-hexo-2,3-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-L-gulonic acid" RELATED [UniProt:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" RELATED [ChEBI:] synonym: "L-threo-2,3-hexodiurosonic acid" RELATED [ChEBI:] synonym: "diketo-L-gulonic acid" RELATED [ChEBI:] synonym: "2,3-dioxo-2,3-dideoxy-L-gulonic acid" RELATED [ChEBI:] synonym: "2,3-L-diketogulonic acid" RELATED [ChEBI:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" RELATED [ChEBI:] synonym: "2,3-diketo-L-gulonic acid" RELATED [ChEBI:] synonym: "L-threo-(2,3)-Hexodiulosonsaeure" RELATED [ChEBI:] synonym: "(4R,5S)-2,3-dioxo-4,5,6-trihydroxyhexanoic acid" RELATED [ChEBI:] synonym: "threo-2,3-Hexodiulosonic acid" RELATED [ChemIDplus:] synonym: "(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1711133 "Beilstein Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: ChemIDplus:3409-57-2 "CAS Registry Number" xref: Reaxys:1711133 "Reaxys Registry Number" xref: KEGG COMPOUND:C04575 "KEGG COMPOUND" is_a: CHEBI:35951 is_a: CHEBI:35868 is_a: CHEBI:51869 relationship: is_conjugate_acid_of CHEBI:57441 is_a: CHEBI:33720 [Term] id: CHEBI:60940 name: D-mannosyl-D-glyceric acid def: "A D-mannoside of D-glyceric acid." [] synonym: "D-mannosyl-D-glyceric acids" RELATED [ChEBI:] synonym: "mannosylglyceric acid" RELATED [ChEBI:] synonym: "mannosylglycerate" RELATED [ChEBI:] synonym: "mannosylglyceric acids" RELATED [ChEBI:] is_a: CHEBI:33720 is_a: CHEBI:25169 relationship: is_conjugate_acid_of CHEBI:63525 [Term] id: CHEBI:15847 name: 2-(alpha-D-mannosyl)-D-glyceric acid alt_id: CHEBI:11403 alt_id: CHEBI:851 def: "A D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position." [] synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl)-D-glyceric acid" EXACT [UniProt:] synonym: "2(alpha-D-Mannosyl)-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "alpha-Mannosylglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-SAYMMRJXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11544 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28729 relationship: is_conjugate_acid_of CHEBI:57541 is_a: CHEBI:60940 [Term] id: CHEBI:61001 name: 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid def: "A carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid." [] synonym: "(2R)-3-hydroxy-2-[(6-O-phosphono-alpha-D-mannopyranosyl)oxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16699 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60331 relationship: has_functional_parent CHEBI:15847 is_a: CHEBI:25384 is_a: CHEBI:63436 [Term] id: CHEBI:62763 name: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp def: "A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively." [] synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [ChEBI:] synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C24H38O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMDPLHPAGLYHCI-DPADXCMISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21147778 "PubMed citation" xref: CiteXplore:16630576 "PubMed citation" xref: CiteXplore:9056228 "PubMed citation" xref: CiteXplore:16893885 "PubMed citation" xref: CiteXplore:9633595 "PubMed citation" xref: CiteXplore:19416976 "PubMed citation" xref: CiteXplore:15148314 "PubMed citation" xref: CiteXplore:10441389 "PubMed citation" is_a: CHEBI:50126 is_a: CHEBI:33720 relationship: is_conjugate_acid_of CHEBI:63254 is_a: CHEBI:25384 [Term] id: CHEBI:63436 name: carbohydrate acid derivative def: "A carbohydrate derivative that is formally obtained from a carbohydrate acid." [] synonym: "carbohydrate acid derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:33720 relationship: is_conjugate_acid_of CHEBI:63551 [Term] id: CHEBI:62951 name: alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc-(CH2)5CO2H def: "A glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group." [] synonym: "6-{[alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl]oxy}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc-(CH2)5CO2H p" RELATED [ChEBI:] synonym: "6-{[alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl]oxy}hexanoic acid" RELATED [ChEBI:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO18/c1-10(31)27-15-18(36)22(13(9-30)43-24(15)40-6-4-2-3-5-14(32)33)44-26-21(39)23(17(35)12(8-29)42-26)45-25-20(38)19(37)16(34)11(7-28)41-25/h11-13,15-26,28-30,34-39H,2-9H2,1H3,(H,27,31)(H,32,33)/t11-,12-,13-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24?,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMDCZQUSNWPJM-VDYSRVKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12538718 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:63436 is_a: CHEBI:25384 [Term] id: CHEBI:25432 name: muramic acids is_a: CHEBI:28963 is_a: CHEBI:63436 [Term] id: CHEBI:28118 name: muramic acid alt_id: CHEBI:25431 synonym: "Muraminsaeure" RELATED [ChEBI:] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "muramic acid" EXACT [JCBN:] synonym: "Mur" RELATED [JCBN:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [JCBN:] synonym: "3-O-alpha-carboxyethyl-D-glucosamine" RELATED [ChEBI:] synonym: "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33986 relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:25384 is_a: CHEBI:25432 [Term] id: CHEBI:7027 name: 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose def: "A muramic acid that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Muramic acid" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "3-O-alpha-Carboxyethyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C9H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-PGYHGBPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06470 "KEGG COMPOUND" xref: KEGG COMPOUND:1114-41-6 "CAS Registry Number" xref: Beilstein:2334586 "Beilstein Registry Number" is_a: CHEBI:28118 relationship: has_functional_parent CHEBI:47977 [Term] id: CHEBI:44312 name: beta-muramic acid def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [JCBN:] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "MURAMIC ACID" RELATED [PDBeChem:] synonym: "beta-muramic acid" EXACT [JCBN:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-KTZFPWNASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7689750 "Beilstein Registry Number" xref: PDBeChem:MUR "PDBeChem" is_a: CHEBI:7027 relationship: has_functional_parent CHEBI:28393 [Term] id: CHEBI:40729 name: N-acetyl-beta-muramic acid def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-N-ACETYLMURAMIC ACID" RELATED [PDBeChem:] synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6373636 "Beilstein Registry Number" xref: PDBeChem:AMU "PDBeChem" is_a: CHEBI:21615 relationship: has_functional_parent CHEBI:44312 relationship: is_conjugate_acid_of CHEBI:64848 [Term] id: CHEBI:40666 name: 1,6-anhydro-N-acetyl-beta-muramic acid def: "An anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid." [] synonym: "1,6-anhMurNAc" RELATED [ChEBI:] synonym: "1,6-anhydro-N-acetyl-muramic acid" RELATED [ChEBI:] synonym: "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" RELATED [IUPAC:] synonym: "1,6-anhydro-N-acetylmuramic acid" RELATED [ChEBI:] synonym: "C11H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFEGYUMHFZOYIY-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AH0 "PDBeChem" xref: CiteXplore:15901686 "PubMed citation" xref: Beilstein:5094595 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:40729 relationship: is_conjugate_acid_of CHEBI:58690 is_a: CHEBI:63379 [Term] id: CHEBI:47967 name: N-acetyl-beta-muramic acid 6-phosphate def: "A N-acetylmuramic acid 6-phosphate that has formula C11H20NO11P." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:40729 is_a: CHEBI:47968 relationship: is_conjugate_acid_of CHEBI:58721 [Term] id: CHEBI:21615 name: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose def: "A N-acetylmuramic acid that has formula C11H19NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylmuramic acid" RELATED [KEGG COMPOUND:] synonym: "C11H19NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MKFCKLDKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:61633-75-8 "CAS Registry Number" xref: Beilstein:3085879 "Beilstein Registry Number" xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:28881 is_a: CHEBI:47965 relationship: has_functional_parent CHEBI:7027 [Term] id: CHEBI:47571 name: N-acetyl-alpha-muramic acid def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." [] synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [PDBeChem:] synonym: "N-ACETYLMURAMIC ACID" RELATED [PDBeChem:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MDMHTWEWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MUB "PDBeChem" xref: Beilstein:6068658 "Beilstein Registry Number" is_a: CHEBI:21615 relationship: is_conjugate_acid_of CHEBI:47979 [Term] id: CHEBI:47969 name: alpha-muramic acid def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [JCBN:] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-GLPGPYIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1714864 "Beilstein Registry Number" is_a: CHEBI:7027 relationship: has_functional_parent CHEBI:44678 [Term] id: CHEBI:47970 name: aldehydo-muramic acid def: "A muramic acid that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZHZYDXMAKUKNS-OZRXBMAMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7762748 "Beilstein Registry Number" xref: ChemIDplus:1114-41-6 "CAS Registry Number" is_a: CHEBI:28118 relationship: has_functional_parent CHEBI:20993 [Term] id: CHEBI:47966 name: aldehydo-N-acetylmuramic acid def: "A N-acetylmuramic acid that has formula C11H19NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylmuramic acid" RELATED [ChemIDplus:] synonym: "(R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOARVSUSWULNDI-TVVSKHENSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7008215 "Beilstein Registry Number" xref: ChemIDplus:10597-89-4 "CAS Registry Number" is_a: CHEBI:47965 relationship: has_functional_parent CHEBI:47970 [Term] id: CHEBI:47965 name: N-acetylmuramic acid synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [IUPAC:] synonym: "acetylmuramic acid" RELATED [ChemIDplus:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1856-93-5 "CAS Registry Number" is_a: CHEBI:25432 relationship: is_conjugate_acid_of CHEBI:47978 [Term] id: CHEBI:47968 name: N-acetylmuramic acid 6-phosphate def: "A muramic acid that has formula C11H20NO11P." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "MurNAc-6-P" RELATED [ChEBI:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-MKFCKLDKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16698 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:47965 relationship: is_conjugate_acid_of CHEBI:58722 is_a: CHEBI:25432 [Term] id: CHEBI:24302 name: glucosiduronic acid def: "Any substance produced by linking glucuronic acid to another substance via a glycosidic bond." [] synonym: "glucuronide" RELATED [ChEBI:] synonym: "glucosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:35314 is_a: CHEBI:63436 [Term] id: CHEBI:52773 name: alpha-D-glucosiduronic acid alt_id: CHEBI:22396 alt_id: CHEBI:13777 alt_id: CHEBI:10253 def: "A glucosiduronic acid in which the glucuronic moiety has alpha-D stereochemistry." [] synonym: "alpha-D-glucuronosides" RELATED [ChEBI:] synonym: "alpha-D-Glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C6H9O7R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06370 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58899 is_a: CHEBI:24302 [Term] id: CHEBI:15341 name: beta-D-glucosiduronic acid alt_id: CHEBI:13701 alt_id: CHEBI:10404 alt_id: CHEBI:22803 synonym: "beta-D-glucuronides" RELATED [ChEBI:] synonym: "beta-D-glucosiduronic acids" RELATED [ChEBI:] synonym: "acceptor beta-D-glucuronoside" RELATED [UniProt:] synonym: "beta-D-Glucuronoside" RELATED [KEGG COMPOUND:] synonym: "Glucuronide" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronide" RELATED [KEGG COMPOUND:] synonym: "Acceptor beta-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucuronosides" RELATED [ChEBI:] synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03033 "KEGG COMPOUND" is_a: CHEBI:24302 [Term] id: CHEBI:33678 name: 7-hydroxycoumarin O(7)-glucosiduronic acid def: "A beta-D-glucosiduronic acid that has formula C15H14O9." [] synonym: "2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxycoumarin O-glucuronide" RELATED [ChEBI:] synonym: "7-Hydroxycoumarin glucuronide" RELATED [ChemIDplus:] synonym: "2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "C15H14O9" RELATED FORMULA [ChemIDplus:] synonym: "C15H14O9" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYLPCLGPXGILY-DKBOKBLXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:48507 "Beilstein Registry Number" xref: ChemIDplus:66695-14-5 "CAS Registry Number" xref: ChEMBL:1051906 "ChEMBL COMPOUND" is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:27510 [Term] id: CHEBI:32663 name: tamoxifen N-beta-D-glucosiduronic acid def: "A beta-D-glucosiduronic acid that has formula C32H38NO7." [] synonym: "tamoxifen N-glucuronide" RELATED [ChEBI:] synonym: "N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38NO7" RELATED FORMULA [ChEBI:] synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFQQYJAYUAYES-DTMHFWPESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:15341 [Term] id: CHEBI:32636 name: acetaminophen O-beta-D-glucosiduronic acid def: "A beta-D-glucosiduronic acid that has formula C14H17NO8." [] synonym: "Acetaminophen glucuronide" RELATED [ChemIDplus:] synonym: "Paracetamol glucuronide" RELATED [ChemIDplus:] synonym: "4-acetamidophenyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17NO8" RELATED FORMULA [COMe:] synonym: "CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPROLSVTVHAQLE-BYNIDDHOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16110-10-4 "CAS Registry Number" xref: ChEMBL:586423 "ChEMBL COMPOUND" is_a: CHEBI:15341 [Term] id: CHEBI:37658 name: oleanolic acid 3-O-beta-D-glucosiduronic acid alt_id: CHEBI:25662 alt_id: CHEBI:7740 def: "A beta-D-glucosiduronic acid that has formula C36H56O9." [] synonym: "3-O-(beta-D-Glucopyranuronosyl)oleanolic acid" RELATED [ChemIDplus:] synonym: "Momordin Ib" RELATED [ChemIDplus:] synonym: "Polysciasaponin P7" RELATED [ChemIDplus:] synonym: "Silphioside F" RELATED [ChemIDplus:] synonym: "28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oleanolic acid 3-O-glucuronide" RELATED [ChEBI:] synonym: "Glycoside St-E" RELATED [ChemIDplus:] synonym: "Calenduloside E" RELATED [ChemIDplus:] synonym: "Oleanoic acid 3-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C36H56O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCHKMAZAWJNBJ-RCYXVVTDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:564117 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08964 "KEGG COMPOUND" xref: KEGG COMPOUND:26020-14-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:37659 is_a: CHEBI:15341 [Term] id: CHEBI:62439 name: soyasapogenol B 3-O-beta-glucuronide def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol B." [] synonym: "soyasapogenol B-3-O-beta-glucuronide" RELATED [ChEBI:] synonym: "soyasapogenol B monoglucuronide" RELATED [ChEBI:] synonym: "soyasapogenol B-3-O-glucuronide" RELATED [ChEBI:] synonym: "C36H58O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NARQRJFIZNOSJV-JIHAXZPOSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7612 "MetaCyc" xref: Reaxys:8025979 "Reaxys Registry Number" xref: CiteXplore:9501471 "PubMed citation" xref: CiteXplore:12172845 "PubMed citation" relationship: has_functional_parent CHEBI:9209 is_a: CHEBI:60583 is_a: CHEBI:15341 relationship: is_conjugate_acid_of CHEBI:62441 [Term] id: CHEBI:62442 name: soyasapogenol A 3-O-beta-glucuronide def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol A." [] synonym: "soyasapogenol A-3-O-glucuronide" RELATED [ChEBI:] synonym: "soyasapogenol A monoglucuronide" RELATED [ChEBI:] synonym: "soyasapogenol A-3-O-beta-glucuronide" RELATED [ChEBI:] synonym: "(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H58O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZJIMKNMPZTDKL-KYCUXGCASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12172845 "PubMed citation" is_a: CHEBI:15341 is_a: CHEBI:60583 relationship: has_functional_parent CHEBI:62440 relationship: is_conjugate_acid_of CHEBI:62443 [Term] id: CHEBI:62445 name: soyasapogenol E 3-O-beta-glucuronide def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol E." [] synonym: "soyasapogenol E-3-O-glucuronide" RELATED [ChEBI:] synonym: "soyasapogenol E-3-O-beta-glucuronide" RELATED [ChEBI:] synonym: "soyasapogenol E monoglucuronide" RELATED [ChEBI:] synonym: "(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl gluco-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H56O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBJRVPYJFXDQDY-YHYIZMBSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12172845 "PubMed citation" is_a: CHEBI:60583 is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:62444 relationship: is_conjugate_acid_of CHEBI:62446 [Term] id: CHEBI:64681 name: phenol O-(beta-D-glucuronide) def: "A beta-D-glucosiduronic acid that is the glucuronide conjugate of phenol." [] synonym: "phenyl beta-glucuronide" RELATED [ChEBI:] synonym: "phenyl beta-D-glucosiduronic acid" RELATED [ChEBI:] synonym: "phenyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "phenyl beta-D-glucuronide" RELATED [ChEBI:] synonym: "phenyl glucuronide" RELATED [ChEBI:] synonym: "C12H14O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVHAUDNUGBNUDZ-GOVZDWNOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20020864 "PubMed citation" xref: CiteXplore:18420782 "PubMed citation" xref: CiteXplore:3770959 "PubMed citation" xref: CiteXplore:212246 "PubMed citation" xref: ChemIDplus:17685-05-1 "CAS Registry Number" xref: CiteXplore:3875188 "PubMed citation" xref: Reaxys:89117 "Reaxys Registry Number" xref: CiteXplore:6880243 "PubMed citation" is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:20831 name: 9-phenanthryl beta-D-glucosiduronic acid def: "A phenanthryl beta-D-glucopyranoside that has formula C02H18O7." [] synonym: "9-phenanthryl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthryl-beta-D-glucuronoside" RELATED [ChEBI:] synonym: "9-Phenanthryl-beta-D-glucuronide" RELATED [UM-BBD:] synonym: "9-phenanthryl-beta-D-glucuronide" RELATED [ChEBI:] synonym: "C02H18O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVADHOLYTSDFGC-HBWRTXEVSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0531 "UM-BBD compID" is_a: CHEBI:15341 is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:28820 [Term] id: CHEBI:46707 name: gypsogenin 3-O-rhamnosylglucosiduronic acid alt_id: CHEBI:5581 alt_id: CHEBI:24465 def: "A rhamnosylglucoside that has formula C42H64O14." [] synonym: "gypsogenin 3-O-rhamnosylglucuronoside" RELATED [ChEBI:] synonym: "28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gypsogenin 3-O-rhamnosylglucuronide" RELATED [KEGG COMPOUND:] synonym: "C42H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLFGQBKWRYLUAQ-KHXUXTKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08952 "KEGG COMPOUND" xref: KEGG COMPOUND:110064-53-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:5580 is_a: CHEBI:24302 is_a: CHEBI:26548 [Term] id: CHEBI:25091 name: luteolin glucosiduronic acid synonym: "luteolin glucuronosides" RELATED [ChEBI:] synonym: "luteolin glucosiduronic acids" RELATED [ChEBI:] synonym: "luteolin glucosiduronic acid" EXACT [ChEBI:] is_a: CHEBI:24302 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:16559 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] alt_id: CHEBI:6581 alt_id: CHEBI:25088 alt_id: CHEBI:31787 alt_id: CHEBI:14537 def: "A luteolin glucosiduronic acid that has formula C27H26O18." [] synonym: "luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]" RELATED [IUBMB:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "Luteolin 7-O-beta-D-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "C27H26O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUGIACRENOQGMV-DBFWEQBMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12632 "KEGG COMPOUND" is_a: CHEBI:25091 [Term] id: CHEBI:18128 name: luteolin 7-O-beta-D-glucosiduronic acid alt_id: CHEBI:6583 alt_id: CHEBI:25090 alt_id: CHEBI:14538 alt_id: CHEBI:14540 def: "A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolin 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C21H18O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:565483 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03515 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58385 is_a: CHEBI:25091 [Term] id: CHEBI:37645 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid alt_id: CHEBI:6580 alt_id: CHEBI:14539 alt_id: CHEBI:25087 def: "A luteolin glucosiduronic acid that has formula C33H34O24." [] synonym: "2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "2-[4-(beta-D-glucopyranosyloxyuronic acid)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34O24" RELATED FORMULA [ChEBI:] synonym: "C33H34O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEYXZGCDWDUIKX-OFFAAIFBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04900 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58678 is_a: CHEBI:25091 [Term] id: CHEBI:26763 name: steroid glucosiduronic acid synonym: "steroid glucosiduronic acid" EXACT [ChEBI:] synonym: "steroid glucosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:24302 [Term] id: CHEBI:16129 name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid alt_id: CHEBI:787 alt_id: CHEBI:11338 alt_id: CHEBI:19171 def: "A derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively." [] synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C32H45NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYDXVJSMVVTCR-YWXAGLIRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04806 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17160 relationship: is_conjugate_acid_of CHEBI:57650 is_a: CHEBI:26763 [Term] id: CHEBI:36491 name: 2-methoxy-17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:1186 alt_id: CHEBI:19674 def: "A steroid glucosiduronic acid that has formula C25H34O9." [] synonym: "2-methoxy-17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxy-estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H34O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCPFVIBUZJITJ-GVEMAFOVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010009 "LIPID MAPS instance" xref: KEGG COMPOUND:C11131 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28955 is_a: CHEBI:26763 [Term] id: CHEBI:37450 name: 2-methoxyestrone 3-glucosiduronic acid alt_id: CHEBI:19676 alt_id: CHEBI:1190 def: "A steroid glucosiduronic acid that has formula C25H32O9." [] synonym: "2-Methoxyestrone-3-glucuronide" RELATED [ChemIDplus:] synonym: "2-methoxyestrone 3-glucuronoside" RELATED [ChEBI:] synonym: "2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxyestrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZTHZDNDYACBSX-FJNWEKAQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010010 "LIPID MAPS instance" xref: ChemIDplus:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C11132 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1189 is_a: CHEBI:26763 [Term] id: CHEBI:28832 name: androsterone 3-glucosiduronic acid alt_id: CHEBI:22556 alt_id: CHEBI:2715 def: "A steroid glucosiduronic acid that has formula C25H38O8." [] synonym: "Etiocholanolone glucuronide" RELATED [ChemIDplus:] synonym: "Androsterone glucosiduronate" RELATED [ChemIDplus:] synonym: "androsterone glucuronoside" RELATED [ChEBI:] synonym: "Androsterone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Androsterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1852-43-3 "CAS Registry Number" xref: LIPID MAPS:LMST05010013 "LIPID MAPS instance" xref: KEGG COMPOUND:1852-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C11135 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16032 is_a: CHEBI:26763 [Term] id: CHEBI:15822 name: 17alpha-estradiol 3-glucosiduronic acid alt_id: CHEBI:4863 alt_id: CHEBI:14218 alt_id: CHEBI:23962 def: "A steroid glucosiduronic acid having 17alpha-estradiol as the steroid component." [] synonym: "17alpha-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-17alpha 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04300 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17160 relationship: is_conjugate_acid_of CHEBI:57529 is_a: CHEBI:26763 [Term] id: CHEBI:36489 name: 17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:23964 alt_id: CHEBI:4865 def: "A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage." [] synonym: "17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-3-glucuronide" RELATED [ChemIDplus:] synonym: "17beta-Estradiol 3-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "Estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-QXYWQCSFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010007 "LIPID MAPS instance" xref: ChemIDplus:15270-30-1 "CAS Registry Number" xref: CiteXplore:17612196 "PubMed citation" xref: CiteXplore:10784423 "PubMed citation" xref: CiteXplore:20417221 "PubMed citation" xref: CiteXplore:11878459 "PubMed citation" xref: Beilstein:1302617 "Beilstein Registry Number" xref: CiteXplore:15516735 "PubMed citation" xref: Reaxys:5658104 "Reaxys Registry Number" xref: CiteXplore:10365435 "PubMed citation" xref: CiteXplore:15537867 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" xref: KEGG COMPOUND:C05503 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 [Term] id: CHEBI:28919 name: estrone 3-O-(beta-D-glucuronide) alt_id: CHEBI:4872 alt_id: CHEBI:23973 alt_id: CHEBI:42342 def: "The 3-beta-D-glucuronide of estrone." [] synonym: "estrone 3-glucosiduronic acid" RELATED [ChEBI:] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Estrone glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H32O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](C)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O7/c1-12-20(27)22(23(29)30)32-24(21(12)28)31-14-4-6-15-13(11-14)3-5-17-16(15)9-10-25(2)18(17)7-8-19(25)26/h4,6,11-12,16-18,20-22,24,27-28H,3,5,7-10H2,1-2H3,(H,29,30)/t12-,16+,17+,18-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIJRJJIYICXGMW-BMNUZZKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9261086 "PubMed citation" xref: LIPID MAPS:LMST05010011 "LIPID MAPS instance" xref: KEGG COMPOUND:2479-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C11133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:26763 [Term] id: CHEBI:37451 name: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid alt_id: CHEBI:4908 alt_id: CHEBI:24007 def: "A steroid glucosiduronic acid that has formula C25H38O8." [] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid" RELATED [ChEBI:] synonym: "17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucuronide" RELATED [ChEBI:] synonym: "Etiocholan-3alpha-ol-17-one 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "etiocholan-3alpha-ol-17-one 3-glucuronoside" RELATED [ChEBI:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010014 "LIPID MAPS instance" xref: KEGG COMPOUND:C11136 "KEGG COMPOUND" xref: KEGG COMPOUND:3602-09-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:28195 is_a: CHEBI:26763 [Term] id: CHEBI:28835 name: testosterone 3-glucosiduronic acid alt_id: CHEBI:9465 alt_id: CHEBI:26885 def: "A steroid glucosiduronic acid that has formula C25H36O8." [] synonym: "3-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Testosterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "Testosterone 17beta-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "testosterone glucuronoside" RELATED [ChEBI:] synonym: "C25H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKZPECGCSUSBV-HMAFJQTKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010012 "LIPID MAPS instance" xref: KEGG COMPOUND:C11134 "KEGG COMPOUND" xref: KEGG COMPOUND:1180-25-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:26763 [Term] id: CHEBI:791 name: 17beta-estradiol 17-glucosiduronic acid def: "A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage." [] synonym: "estra-1,3,5(10)-triene-3,17beta-diol 17-D-glucuronoside" RELATED [LIPID MAPS:] synonym: "17beta-Estradiol 17-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "17beta-Estradiol glucuronide" RELATED [ChemIDplus:] synonym: "Oestradiol-17beta-glucuronide" RELATED [ChemIDplus:] synonym: "Estradiol-17beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucuronosylestradiol" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTKNDAQYHASLID-QXYWQCSFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST05010025 "LIPID MAPS instance" xref: ChemIDplus:1806-98-0 "CAS Registry Number" xref: CiteXplore:20124397 "PubMed citation" xref: ChEMBL:1178490 "ChEMBL COMPOUND" xref: Reaxys:64569 "Reaxys Registry Number" xref: LIPID MAPS:LMST05010015 "LIPID MAPS instance" xref: CiteXplore:12527806 "PubMed citation" xref: CiteXplore:14567633 "PubMed citation" xref: CiteXplore:12751626 "PubMed citation" xref: KEGG COMPOUND:C11237 "KEGG COMPOUND" xref: KEGG COMPOUND:1806-98-0 "CAS Registry Number" xref: CiteXplore:20360303 "PubMed citation" xref: CiteXplore:11837698 "PubMed citation" xref: CiteXplore:15537867 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 is_a: CHEBI:36834 [Term] id: CHEBI:32709 name: 6-dehydrotestosterone 17-glucosiduronic acid def: "A steroid glucosiduronic acid that has formula C25H34O8." [] synonym: "3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "6-dehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "C25H34O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCIVSXAHMONYLO-HMAFJQTKSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29117 is_a: CHEBI:26763 [Term] id: CHEBI:52591 name: bile alcohol glucuronide def: "A glucuronic acid compound having a bile alcohol substituent at the anomeric position." [] synonym: "bile alcohol glucuronides" RELATED [ChEBI:] synonym: "bile alcohol glucosiduronic acid" RELATED [ChEBI:] synonym: "C6H9O7R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:50401 is_a: CHEBI:26763 [Term] id: CHEBI:45869 name: estriol 3-O-(beta-D-glucuronide) def: "The 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155." [] synonym: "(16alpha,17beta)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-D-glucuronide" RELATED [LIPID MAPS:] synonym: "Estriol 3-glucuronide" RELATED [ChemIDplus:] synonym: "16alpha,17beta-estriol 3-(beta-D-glucuronide)" RELATED [LIPID MAPS:] synonym: "E13G" RELATED [ChEBI:] synonym: "C24H32O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKIAJMSMKLBQE-JRSYHJKYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2479-91-6 "CAS Registry Number" xref: PDB:1BFV "PDB" xref: Beilstein:5664384 "Beilstein Registry Number" xref: ChEMBL:798420 "ChEMBL COMPOUND" xref: CiteXplore:9261086 "PubMed citation" xref: LIPID MAPS:LMST05010017 "LIPID MAPS instance" xref: PDBeChem:STG "PDBeChem" xref: Reaxys:5664384 "Reaxys Registry Number" xref: CiteXplore:15537867 "PubMed citation" xref: KEGG COMPOUND:C11288 "KEGG COMPOUND" relationship: has_role CHEBI:53000 is_a: CHEBI:35343 is_a: CHEBI:16799 is_a: CHEBI:26763 relationship: has_parent_hydride CHEBI:23966 relationship: has_functional_parent CHEBI:27974 is_a: CHEBI:50114 [Term] id: CHEBI:62672 name: 11alpha-hydroxyprogesterone 11-glucosiduronic acid def: "A steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage." [] synonym: "3,20-dioxopregn-4-en-11alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "progesterone 11alpha-glucuronide" RELATED [ChEBI:] synonym: "11-Hpg" RELATED [ChemIDplus:] synonym: "11-Hydroxyprogesterone 11-glucuronide" RELATED [ChemIDplus:] synonym: "C27H38O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVTMNZAPPOMZST-RKCIHFDFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129238-72-8 "CAS Registry Number" xref: CiteXplore:1908822 "PubMed citation" is_a: CHEBI:26763 relationship: has_functional_parent CHEBI:16076 [Term] id: CHEBI:2981 name: baicalin def: "The glycosyloxyflavone which is the 7-O-glucuronide of baicalein." [] synonym: "Baicalin" EXACT [KEGG COMPOUND:] synonym: "Baicalein 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "7-D-glucuronic acid-5,6-dihydroxyflavone" RELATED [ChemIDplus:] synonym: "C21H18O11" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Baicalin "Wikipedia" xref: ChemIDplus:21967-41-9 "CAS Registry Number" xref: Beilstein:70480 "Beilstein Registry Number" xref: KEGG COMPOUND:21967-41-9 "CAS Registry Number" xref: CiteXplore:10724177 "PubMed citation" xref: KEGG COMPOUND:C10025 "KEGG COMPOUND" xref: ChEMBL:544917 "ChEMBL COMPOUND" is_a: CHEBI:24302 is_a: CHEBI:50018 is_a: CHEBI:38686 relationship: has_functional_parent CHEBI:2979 relationship: has_role CHEBI:60258 relationship: is_conjugate_acid_of CHEBI:61283 [Term] id: CHEBI:61278 name: scutellarin def: "The glycosyloxyflavone which is the 7-O-glucuronide of scutellarein." [] synonym: "Scutellarein-7-glucuronide" RELATED [ChemIDplus:] synonym: "Scutellarein-7beta-D-glucuronoside" RELATED [ChemIDplus:] synonym: "Scutellarein 7-O-beta-D-glucuronide" RELATED [ChEBI:] synonym: "Scutellarein-7-O-beta-D-glucuronide" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Scutellarein-7beta-D-glucuronide" RELATED [ChemIDplus:] synonym: "C21H18O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27740-01-8 "CAS Registry Number" xref: CiteXplore:10724177 "PubMed citation" xref: ChEMBL:545943 "ChEMBL COMPOUND" xref: Reaxys:71779 "Reaxys Registry Number" is_a: CHEBI:50018 is_a: CHEBI:24302 is_a: CHEBI:27116 relationship: has_functional_parent CHEBI:9062 relationship: is_conjugate_acid_of CHEBI:61284 [Term] id: CHEBI:32645 name: dextrorphan O-glucosiduronic acid def: "A glucosiduronic acid derived from dextrorphan." [] synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dextrorphan O-glucuronide" RELATED [ChEBI:] synonym: "C23H31NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQAUTKINOXBFCA-DCWOAAMISA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29133 is_a: CHEBI:24302 [Term] id: CHEBI:32649 name: N-hydroxy-4-aminobiphenyl O-glucuronide def: "A glucosiduronic acid that is the O-glucuronide of N-hydroxy-4-aminobiphenyl." [] synonym: "N-hydroxy-4-aminobiphenyl glucuronide" RELATED [ChEBI:] synonym: "1-O-([1,1'-biphenyl-4-yl]amino)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMRVFYHUKNMTTC-RPUYLAQPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41839-10-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 is_a: CHEBI:24302 [Term] id: CHEBI:64189 name: abacavir 5'-glucuronide def: "A glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192)." [] synonym: "361W" RELATED [ChEBI:] synonym: "abacavir glucuronide" RELATED [ChEBI:] synonym: "abacavir glucosiduronic acid" RELATED [ChEBI:] synonym: "abacavir 5'-glucosiduronic acid" RELATED [ChEBI:] synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N6O7" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGTDUQBKKUUVMK-OLMRCODSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11678376 "PubMed citation" is_a: CHEBI:24302 relationship: has_functional_parent CHEBI:421707 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64179 name: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc def: "An amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage." [] synonym: "3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc" RELATED [ChEBI:] synonym: "[4)-3-O-Ac-alpha-D-GalpANAc(1->]2" RELATED [ChEBI:] synonym: "2-acetamido-4-O-(2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl)-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid" RELATED [IUPAC:] synonym: "2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N2O15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O15/c1-5(23)21-9-13(34-8(4)26)15(16(18(30)31)35-19(9)32)37-20-10(22-6(2)24)12(33-7(3)25)11(27)14(36-20)17(28)29/h9-16,19-20,27,32H,1-4H3,(H,21,23)(H,22,24)(H,28,29)(H,30,31)/t9-,10-,11-,12-,13-,14+,15-,16+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHOBQRRCAJVAX-DZGFSUOXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22095754 "PubMed citation" is_a: CHEBI:63436 is_a: CHEBI:22480 [Term] id: CHEBI:64184 name: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc def: "A linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages." [] synonym: "[4)-3-O-Ac-alpha-D-GalpANAc(1->]3" RELATED [ChEBI:] synonym: "3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc" RELATED [ChEBI:] synonym: "2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H41N3O22" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H41N3O22/c1-7(34)31-13-18(49-11(5)38)21(23(26(43)44)51-28(13)47)53-30-15(33-9(3)36)19(50-12(6)39)22(24(55-30)27(45)46)54-29-14(32-8(2)35)17(48-10(4)37)16(40)20(52-29)25(41)42/h13-24,28-30,40,47H,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)(H,43,44)(H,45,46)/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZSHSFYUOYWTDA-WERLSDIYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22095754 "PubMed citation" is_a: CHEBI:63436 is_a: CHEBI:59266 [Term] id: CHEBI:64185 name: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc def: "A linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages." [] synonym: "[4)-3-O-Ac-alpha-D-GalpANAc(1->]4" RELATED [ChEBI:] synonym: "2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc" RELATED [ChEBI:] synonym: "C40H54N4O29" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H54N4O29/c1-9(45)41-17-23(64-14(6)50)27(30(34(56)57)67-37(17)62)69-39-19(43-11(3)47)25(66-16(8)52)29(32(72-39)36(60)61)71-40-20(44-12(4)48)24(65-15(7)51)28(31(73-40)35(58)59)70-38-18(42-10(2)46)22(63-13(5)49)21(53)26(68-38)33(54)55/h17-32,37-40,53,62H,1-8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,37+,38-,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEGDTBFOBDFABM-LDOGFWHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22095754 "PubMed citation" is_a: CHEBI:63436 is_a: CHEBI:59412 [Term] id: CHEBI:35742 name: tetracarboxylic acid def: "An oxoacid containing four carboxy groups." [] synonym: "tetracarboxylic acids" RELATED [ChEBI:] synonym: "C4H4O8R" RELATED FORMULA [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:30740 name: ethylene glycol bis(2-aminoethyl)tetraacetic acid def: "A tetracarboxylic acid that has formula C14H24N2O10." [] synonym: "EGTA" RELATED [ChemIDplus:] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:] synonym: "H4egta" RELATED [IUPAC:] synonym: "Egtazic acid" RELATED [ChemIDplus:] synonym: "[ethylenebis(oxyethylenenitrilo)]tetraacetic acid" RELATED [ChEBI:] synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:] synonym: "3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid" RELATED [ChemIDplus:] synonym: "C14H24N2O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEFVIWRASFVYLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1717370 "Beilstein Registry Number" xref: ChemIDplus:67-42-5 "CAS Registry Number" xref: Gmelin:234970 "Gmelin Registry Number" xref: ChEMBL:505836 "ChEMBL COMPOUND" is_a: CHEBI:35742 [Term] id: CHEBI:33024 name: H4atta def: "A tetracarboxylic acid that has formula C39H33N5O8." [] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetic acid" RELATED [IUPAC:] synonym: "[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)" RELATED [ChEBI:] synonym: "ATTA" RELATED [ChEBI:] synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H33N5O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)" RELATED InChI [ChEBI:] synonym: "InChIKey=OOFLZRMKTMLSMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10230862 "Beilstein Registry Number" xref: Gmelin:2398356 "Gmelin Registry Number" is_a: CHEBI:35742 relationship: is_conjugate_acid_of CHEBI:33027 [Term] id: CHEBI:38224 name: fumonisin def: "A family of toxins produced by several species of Fusarium moulds which occur mainly in maize." [] synonym: "fumonisin" EXACT [ChEBI:] synonym: "fumonisins" RELATED [ChEBI:] relationship: has_role CHEBI:25442 is_a: CHEBI:33308 is_a: CHEBI:35742 relationship: has_parent_hydride CHEBI:43619 [Term] id: CHEBI:38225 name: fumonisin B2 def: "A fumonisin that has formula C34H59NO14." [] synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumonisin B2" EXACT [ChemIDplus:] synonym: "C34H59NO14" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXDPXZQHTDAXOZ-STOIETHLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116355-84-1 "CAS Registry Number" xref: ChEMBL:1181670 "ChEMBL COMPOUND" xref: LIPID MAPS:LMSP01080023 "LIPID MAPS instance" is_a: CHEBI:38224 [Term] id: CHEBI:15438 name: coproporphyrinogen alt_id: CHEBI:14019 alt_id: CHEBI:23387 alt_id: CHEBI:3878 synonym: "coproporphyrinogens" RELATED [ChEBI:] synonym: "Coproporphyrinogen" EXACT [KEGG COMPOUND:] synonym: "C36H44N4O8" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02667 "KEGG COMPOUND" is_a: CHEBI:35742 is_a: CHEBI:36321 [Term] id: CHEBI:28607 name: coproporphyrinogen I alt_id: CHEBI:3879 alt_id: CHEBI:39643 alt_id: CHEBI:23385 def: "A coproporphyrinogen that has formula C36H44N4O8." [] synonym: "Coproporphyrinogen I" EXACT [KEGG COMPOUND:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid" RELATED [PDBeChem:] synonym: "COPROPORPHYRIN I" RELATED [PDBeChem:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" RELATED InChI [ChEBI:] synonym: "InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208396 "Beilstein Registry Number" xref: KEGG COMPOUND:C05768 "KEGG COMPOUND" xref: PDBeChem:1CP "PDBeChem" relationship: is_conjugate_acid_of CHEBI:62631 is_a: CHEBI:15438 [Term] id: CHEBI:15439 name: coproporphyrinogen III alt_id: CHEBI:14020 alt_id: CHEBI:23386 alt_id: CHEBI:41560 alt_id: CHEBI:3880 def: "A coproporphyrinogen that has formula C36H44N4O8." [] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "COPROPORPHYRIN III" RELATED [PDBeChem:] synonym: "3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid" RELATED [PDBeChem:] synonym: "Coproporphyrinogen III" EXACT [KEGG COMPOUND:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208502 "Beilstein Registry Number" xref: ChEMBL:794241 "ChEMBL COMPOUND" xref: ChemIDplus:2624-63-7 "CAS Registry Number" xref: PDBeChem:CP3 "PDBeChem" xref: KEGG COMPOUND:2624-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C03263 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57309 is_a: CHEBI:15438 [Term] id: CHEBI:59055 name: (S)-1-(4-bromoacetamidobenzyl)EDTA def: "A tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration." [] synonym: "1-(para-Bromoacetamidobenzyl)edta" RELATED [ChemIDplus:] synonym: "2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acid" RELATED [ChEBI:] synonym: "N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamide" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-{[(2S)-3-{4-[(bromoacetyl)amino]phenyl}propane-1,2-diyl]dinitrilo}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe-BABE" RELATED [SUBMITTER:] synonym: "C19H24BrN3O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOQPQBGCWBEYEV-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7236603 "Beilstein Registry Number" xref: ChemIDplus:81677-64-7 "CAS Registry Number" is_a: CHEBI:35742 relationship: has_role CHEBI:38161 [Term] id: CHEBI:42122 name: (S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position." [] synonym: "(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:] synonym: "2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41N5O10S" RELATED FORMULA [ChEBI:] synonym: "OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMSNEOWGSKSXKR-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14653738 "PubMed citation" xref: Beilstein:9604585 "Beilstein Registry Number" xref: PDB:1NC2 "PDB" is_a: CHEBI:52898 is_a: CHEBI:35742 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:61028 [Term] id: CHEBI:42034 name: (S)-2-(4-nitrobenzyl)-DOTA def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position." [] synonym: "2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:] synonym: "C23H33N5O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQWOBSHRAUJBNP-IBGZPJMESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14653738 "PubMed citation" xref: PDB:1NC4 "PDB" is_a: CHEBI:52898 is_a: CHEBI:35742 relationship: has_role CHEBI:53000 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:61028 [Term] id: CHEBI:42433 name: 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA def: "A chiral tetracarboxylic acid consisting of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position." [] synonym: "Eotube" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid" RELATED [ChEBI:] synonym: "Hydroxyethylthiourea-benzyl-edta" RELATED [ChemIDplus:] synonym: "2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid" RELATED [PDB:] synonym: "C20H28N4O9S" RELATED FORMULA [ChEBI:] synonym: "OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQYGLZAKNWQTCV-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8218161 "PubMed citation" xref: PDBeChem:EOT "PDBeChem" xref: ChemIDplus:128817-30-1 "CAS Registry Number" xref: PDB:1INE "PDB" xref: PDB:1IND "PDB" relationship: has_role CHEBI:53000 is_a: CHEBI:35742 is_a: CHEBI:51276 [Term] id: CHEBI:42121 name: dipyrromethane cofactor alt_id: CHEBI:42120 alt_id: CHEBI:30410 def: "A tetracarboxylic acid that has formula C20H24N2O8." [] synonym: "3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "DIPYRROMETHANE COFACTOR" EXACT [PDBeChem:] synonym: "3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane" RELATED [COMe:] synonym: "3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2O8" RELATED FORMULA [PDBeChem:] synonym: "Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=LCAXMKQKEYTFDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DPM "PDBeChem" xref: COMe:MOL000167 "COMe" relationship: has_parent_hydride CHEBI:36319 relationship: is_conjugate_acid_of CHEBI:60342 is_a: CHEBI:35742 relationship: has_role CHEBI:26348 [Term] id: CHEBI:60780 name: (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid def: "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer)." [] synonym: "(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,6Z,12Z,17Z,19R,20S)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid" RELATED [IUPAC:] synonym: "(4S,4aR)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid" RELATED [ChEBI:] synonym: "C38H36N4O8" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOYFLSPMQPPZHQ-SMIRBHDGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35742 relationship: is_enantiomer_of CHEBI:60781 is_a: CHEBI:52187 [Term] id: CHEBI:60778 name: (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid def: "The 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." [] synonym: "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester" RELATED [ChEBI:] synonym: "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid" RELATED [IUPAC:] synonym: "(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCZEEFHIBYYSK-SUPIZNKRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52187 relationship: is_enantiomer_of CHEBI:60779 is_a: CHEBI:33308 is_a: CHEBI:33575 relationship: has_functional_parent CHEBI:60780 [Term] id: CHEBI:32293 name: verteporfin def: "An equimolar mixture of the 9-methyl ester and 13-methyl ester of trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid. It is used as a photosensitizer in photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with neovascular (wet) age-related macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when activated by red (693 nm) laser light in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels." [] synonym: "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester" RELATED [ChEBI:] synonym: "verteporfin" RELATED INN [ChemIDplus:] synonym: "Visudyne" RELATED BRAND_NAME [ChemIDplus:] synonym: "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester" RELATED [ChEBI:] synonym: "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester" RELATED [ChEBI:] synonym: "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester" RELATED [ChEBI:] xref: ChemIDplus:129497-78-5 "CAS Registry Number" xref: KEGG DRUG:D01162 "KEGG DRUG" xref: DrugBank:DB00460 "DrugBank" xref: Reaxys:13501141 "Reaxys Registry Number" xref: KEGG DRUG:129497-78-5 "CAS Registry Number" xref: Reaxys:13501128 "Reaxys Registry Number" is_a: CHEBI:33575 relationship: has_part CHEBI:60775 relationship: has_part CHEBI:60776 relationship: has_part CHEBI:60778 relationship: has_part CHEBI:60779 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:35610 [Term] id: CHEBI:60775 name: (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid def: "The 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." [] synonym: "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid" RELATED [IUPAC:] synonym: "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester" RELATED [ChEBI:] synonym: "(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQHFRFEJXRZDF-YWANUUMDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52187 relationship: is_enantiomer_of CHEBI:60776 is_a: CHEBI:33308 is_a: CHEBI:33575 relationship: has_functional_parent CHEBI:60780 [Term] id: CHEBI:60781 name: (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid def: "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer)." [] synonym: "(1Z,6Z,12Z,17Z,19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid" RELATED [IUPAC:] synonym: "(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid" RELATED [ChEBI:] synonym: "C38H36N4O8" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOYFLSPMQPPZHQ-QMTPWJOESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35742 relationship: is_enantiomer_of CHEBI:60780 is_a: CHEBI:52187 [Term] id: CHEBI:60779 name: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid def: "The 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." [] synonym: "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid" RELATED [IUPAC:] synonym: "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester" RELATED [ChEBI:] synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCZEEFHIBYYSK-SFOJKEPJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52187 relationship: is_enantiomer_of CHEBI:60778 is_a: CHEBI:33308 is_a: CHEBI:33575 relationship: has_functional_parent CHEBI:60781 [Term] id: CHEBI:60776 name: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid def: "The 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." [] synonym: "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid" RELATED [IUPAC:] synonym: "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester" RELATED [ChEBI:] synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQHFRFEJXRZDF-BMADBYGRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52187 relationship: is_enantiomer_of CHEBI:60775 is_a: CHEBI:33308 is_a: CHEBI:33575 relationship: has_functional_parent CHEBI:60781 [Term] id: CHEBI:61147 name: ferroheme d1 alt_id: CHEBI:62800 def: "A ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings." [] synonym: "{3-[18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "heme d1" RELATED [ChEBI:] synonym: "haem d1" RELATED [ChEBI:] synonym: "[(2E)-3-[(7R,12R)-18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "dioneheme" RELATED [ChEBI:] synonym: "C34H30FeN4O10" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2C=c3c(\\C=C\\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b8-6+;/t33-,34-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTCKFKAUGWIMPJ-FSQDTXDGSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19754882 "PubMed citation" xref: CiteXplore:20420837 "PubMed citation" xref: CiteXplore:3926768 "PubMed citation" xref: CiteXplore:7842855 "PubMed citation" xref: CiteXplore:3722163 "PubMed citation" xref: CiteXplore:3828288 "PubMed citation" xref: CiteXplore:15311934 "PubMed citation" is_a: CHEBI:38573 relationship: is_conjugate_acid_of CHEBI:60549 is_a: CHEBI:62804 is_a: CHEBI:46640 is_a: CHEBI:35742 [Term] id: CHEBI:63643 name: (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position." [] synonym: "(S)-2-(4-(2-bromo-acetamido)benzyl)-DOTA" RELATED [ChEBI:] synonym: "(S)BAD" RELATED [ChEBI:] synonym: "C25H36BrN5O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOBVUTGWKRRSRO-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14653738 "PubMed citation" xref: Reaxys:9603149 "Reaxys Registry Number" is_a: CHEBI:52898 is_a: CHEBI:35742 relationship: has_functional_parent CHEBI:61028 [Term] id: CHEBI:35743 name: pentacarboxylic acid def: "An oxoacid containing five carboxy groups." [] synonym: "pentacarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:35739 name: pentetic acid def: "A pentacarboxylic acid that has formula C14H23N3O10." [] synonym: "[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]" RELATED [IUPAC:] synonym: "Complexon V" RELATED [ChemIDplus:] synonym: "N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "Titriplex V" RELATED [ChemIDplus:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetic acid" RELATED [IUPAC:] synonym: "pentacarboxymethyldiethylenetriamine" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "diethylenetriaminepentacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentetic acid" EXACT [ChemIDplus:] synonym: "diethylenetriamine-N,N,N',N'',N''-pentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,1,4,7,7-diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "H5dtpa" RELATED [IUPAC:] synonym: "DTPA" RELATED [NIST Chemistry WebBook:] synonym: "C14H23N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:67-43-6 "CAS Registry Number" xref: Wikipedia:Pentetate "Wikipedia" xref: ChemIDplus:67-43-6 "CAS Registry Number" xref: Gmelin:41509 "Gmelin Registry Number" xref: ChEMBL:146073 "ChEMBL COMPOUND" xref: ChemIDplus:1810219 "Beilstein Registry Number" is_a: CHEBI:35743 relationship: is_conjugate_acid_of CHEBI:35764 [Term] id: CHEBI:16314 name: N-formylmethanofuran alt_id: CHEBI:14283 alt_id: CHEBI:21718 alt_id: CHEBI:5157 def: "A pentacarboxylic acid that has formula C35H44N4O16." [] synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Formylmethanofuran" RELATED [KEGG COMPOUND:] synonym: "C35H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGBIJPWAWLXPOC-XUJYPJAKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01001 "KEGG COMPOUND" is_a: CHEBI:35743 relationship: is_conjugate_acid_of CHEBI:57727 relationship: has_functional_parent CHEBI:17448 [Term] id: CHEBI:24250 name: gibberellin synonym: "gibberellins" RELATED [ChEBI:] relationship: has_role CHEBI:26158 is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36766 is_a: CHEBI:33575 [Term] id: CHEBI:20858 name: C19-gibberellin synonym: "C19-gibberellins" RELATED [ChEBI:] is_a: CHEBI:24250 [Term] id: CHEBI:28861 name: gibberellin A8 alt_id: CHEBI:1315 alt_id: CHEBI:11666 alt_id: CHEBI:19479 def: "A C19-gibberellin that has formula C19H24O7." [] synonym: "GA8" RELATED [ChEBI:] synonym: "3beta-hydroxygibberellin A1" RELATED [ChEBI:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-Hydroxygibberellin 1" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A8" EXACT [KEGG COMPOUND:] synonym: "gibberellin 8" RELATED [ChEBI:] synonym: "C19H24O7" RELATED FORMULA [ChEBI:] synonym: "C19H24O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRRJZYYGOOHRC-UQJCXHNCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170005 "LIPID MAPS instance" xref: KEGG COMPOUND:C03579 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 relationship: is_conjugate_acid_of CHEBI:58594 is_a: CHEBI:20858 [Term] id: CHEBI:27717 name: gibberellin A1 alt_id: CHEBI:5341 alt_id: CHEBI:14304 alt_id: CHEBI:24235 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA1" RELATED [ChEBI:] synonym: "Gibberellin 1" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A1" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJLRLWOEMWYQK-OBDJNFEBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170001 "LIPID MAPS instance" xref: KEGG COMPOUND:C00859 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 relationship: is_conjugate_acid_of CHEBI:58524 is_a: CHEBI:20858 [Term] id: CHEBI:27742 name: gibberellin A20 alt_id: CHEBI:24239 alt_id: CHEBI:14307 alt_id: CHEBI:5345 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA20" RELATED [ChEBI:] synonym: "Gibberellin 20" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A20" EXACT [KEGG COMPOUND:] synonym: "C19H24O5" RELATED FORMULA [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFPYCSNYOFUCH-KQBHUUJHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170004 "LIPID MAPS instance" xref: KEGG COMPOUND:C02035 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 relationship: is_conjugate_acid_of CHEBI:58526 is_a: CHEBI:20858 [Term] id: CHEBI:28833 name: gibberellin A3 alt_id: CHEBI:5340 alt_id: CHEBI:24243 def: "A C19-gibberellin that has formula C19H22O6." [] synonym: "GA3" RELATED [ChEBI:] synonym: "Gibberellinsaeure" RELATED [ChEBI:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A3" EXACT [KEGG COMPOUND:] synonym: "Gibberellin" RELATED [KEGG COMPOUND:] synonym: "Gibberellic acid" RELATED [KEGG COMPOUND:] synonym: "gibberellin 3" RELATED [ChEBI:] synonym: "GA3" RELATED [ChEBI:] synonym: "C19H22O6" RELATED FORMULA [ChEBI:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-06-5 "CAS Registry Number" xref: Beilstein:54346 "Beilstein Registry Number" xref: ChEMBL:795302 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0104170002 "LIPID MAPS instance" xref: KEGG COMPOUND:77-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C01699 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 relationship: is_conjugate_acid_of CHEBI:58590 is_a: CHEBI:20858 [Term] id: CHEBI:52076 name: gibberellin A3 O-beta-D-glucoside def: "A beta-D-glucoside that has formula C25H32O11." [] synonym: "(1R,2R,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTOEZVIPGBMEA-HRHVLVCKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C04070 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28833 relationship: is_conjugate_acid_of CHEBI:59791 [Term] id: CHEBI:32902 name: gibberellin A4 alt_id: CHEBI:29597 alt_id: CHEBI:42806 alt_id: CHEBI:24244 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA4" RELATED [ChemIDplus:] synonym: "2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone" RELATED [ChemIDplus:] synonym: "Gibberellin A4" EXACT [KEGG COMPOUND:] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GIBBERELLIN A4" EXACT [PDBeChem:] synonym: "gibberellin 4" RELATED [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSQSQJNRHICNNH-NFMPGMCNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170021 "LIPID MAPS instance" xref: Beilstein:46820 "Beilstein Registry Number" xref: KEGG COMPOUND:C11864 "KEGG COMPOUND" xref: KEGG COMPOUND:468-44-0 "CAS Registry Number" xref: ChemIDplus:468-44-0 "CAS Registry Number" xref: PDBeChem:GA4 "PDBeChem" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:32903 name: gibberellin A7 alt_id: CHEBI:24248 alt_id: CHEBI:29603 def: "A C19-gibberellin that has formula C19H22O5." [] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone" RELATED [ChemIDplus:] synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA7" RELATED [ChEBI:] synonym: "gibberellin 7" RELATED [ChEBI:] synonym: "Gibberellin A7" EXACT [KEGG COMPOUND:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEEGHKWOBVVBTQ-NFMPGMCNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170024 "LIPID MAPS instance" xref: Beilstein:8359138 "Beilstein Registry Number" xref: ChemIDplus:510-75-8 "CAS Registry Number" xref: Beilstein:1439710 "Beilstein Registry Number" xref: KEGG COMPOUND:510-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C11867 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:36774 name: gibberellin A2 def: "A C19-gibberellin that has formula C19H26O6." [] synonym: "2beta,8alpha-dihydroxy-1alpha,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJDCBRZJXYBPFZ-UIEKCWFXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5135673 "Beilstein Registry Number" is_a: CHEBI:20858 is_a: CHEBI:25000 is_a: CHEBI:38305 [Term] id: CHEBI:28153 name: gibberellin A2 O-beta-D-glucoside alt_id: CHEBI:5344 alt_id: CHEBI:24238 alt_id: CHEBI:14306 def: "A beta-D-glucoside that has formula C25H36O11." [] synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-8alpha-hydroxy-1beta,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36O11" RELATED FORMULA [ChEBI:] synonym: "C25H34O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKQZMGIUAMURO-VKFLIQGRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:36774 [Term] id: CHEBI:28040 name: gibberellin A29 alt_id: CHEBI:24242 alt_id: CHEBI:5346 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "GA29" RELATED [ChEBI:] synonym: "(1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A29" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBYHSYZKIAJDA-WWSAFQOPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06096 "KEGG COMPOUND" is_a: CHEBI:20858 is_a: CHEBI:25000 is_a: CHEBI:38305 [Term] id: CHEBI:29605 name: gibberellin A9 def: "A C19-gibberellin that has formula C19H24O4." [] synonym: "Gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "GA9" RELATED [ChEBI:] synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHVYWTXXZIFXDT-YGNOGLJPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:427-77-0 "CAS Registry Number" xref: Beilstein:4267721 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104170020 "LIPID MAPS instance" xref: KEGG COMPOUND:C11863 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29467 name: 2,3-didehydro-gibberellin A9 def: "A C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9." [] synonym: "2,3-Dehydro-gibberellin A9" RELATED [KEGG COMPOUND:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-2-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Didehydro-gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C=CC[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJHXRWOUQCGQAV-YGNOGLJPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11866 "KEGG COMPOUND" xref: Reaxys:8941399 "Reaxys Registry Number" xref: Beilstein:1398580 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104170023 "LIPID MAPS instance" xref: KEGG COMPOUND:2531-21-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:29605 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29602 name: gibberellin A6 def: "A C19-gibberellin that has formula C19H22O6." [] synonym: "Gibberellin A6" EXACT [KEGG COMPOUND:] synonym: "GA6" RELATED [ChEBI:] synonym: "2beta,3beta-epoxy-7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1(5,8).0(1,10).0(2,8).0(12,14)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H22O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBWKKYPKJHUKD-UQJCXHNCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19147-78-5 "CAS Registry Number" xref: Beilstein:4335073 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104170013 "LIPID MAPS instance" xref: KEGG COMPOUND:C11856 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29598 name: gibberellin A5 def: "A C19-gibberellin that has formula C19H22O5." [] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A5" EXACT [KEGG COMPOUND:] synonym: "GA5" RELATED [ChEBI:] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22O5" RELATED FORMULA [ChEBI:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOWHLBOPCIHIHW-KQBHUUJHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:561-56-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170028 "LIPID MAPS instance" xref: KEGG COMPOUND:C11871 "KEGG COMPOUND" xref: Beilstein:1296940 "Beilstein Registry Number" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29599 name: gibberellin A51 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "Gibberellin A51" EXACT [KEGG COMPOUND:] synonym: "GA51" RELATED [ChEBI:] synonym: "(1R,2R,5R,8R,9S,10R,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H24O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDWSDSMWJQURA-MHKXYFPYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4551965 "Beilstein Registry Number" xref: KEGG COMPOUND:C11865 "KEGG COMPOUND" xref: KEGG COMPOUND:56978-14-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170022 "LIPID MAPS instance" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29593 name: gibberellin A34 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A34" EXACT [KEGG COMPOUND:] synonym: "(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA34" RELATED [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGZIQAJJXGRAJF-TXZPEUJSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:32630-92-5 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170025 "LIPID MAPS instance" xref: Beilstein:1440355 "Beilstein Registry Number" xref: Beilstein:1440354 "Beilstein Registry Number" xref: KEGG COMPOUND:C11868 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:20859 name: C20-gibberellin synonym: "C20-gibberellins" RELATED [ChEBI:] is_a: CHEBI:24250 [Term] id: CHEBI:24236 name: gibberellin A17 def: "A C20-gibberellin that has formula C20H26O7." [] synonym: "(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin 17" RELATED [ChEBI:] synonym: "GA17" RELATED [ChEBI:] synonym: "C20H26O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKMHZZVLPQAOX-CDNFTCFOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20859 is_a: CHEBI:27093 [Term] id: CHEBI:28731 name: gibberellin A19 alt_id: CHEBI:14305 alt_id: CHEBI:5343 alt_id: CHEBI:24237 def: "A C20-gibberellin that has formula C20H26O6." [] synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA19" RELATED [ChEBI:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A19" EXACT [KEGG COMPOUND:] synonym: "Gibberellin 19" RELATED [KEGG COMPOUND:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNCQCPQAMDQEBY-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02034 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58587 is_a: CHEBI:20859 [Term] id: CHEBI:32906 name: gibberellin A24 alt_id: CHEBI:24240 alt_id: CHEBI:29591 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA24" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin 24" RELATED [ChEBI:] synonym: "Gibberellin A24" EXACT [KEGG COMPOUND:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQRSSHFHXYSOMF-CXXOJBQZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170018 "LIPID MAPS instance" xref: KEGG COMPOUND:19427-32-8 "CAS Registry Number" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:24241 name: gibberellin A28 def: "A C20-gibberellin that has formula C20H26O8." [] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin 28" RELATED [ChEBI:] synonym: "GA28" RELATED [ChEBI:] synonym: "C20H26O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZCOEDTKIYBEB-ZVBXRXONSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:20859 is_a: CHEBI:27093 [Term] id: CHEBI:28211 name: gibberellin A44 alt_id: CHEBI:14308 alt_id: CHEBI:31651 alt_id: CHEBI:24245 alt_id: CHEBI:5347 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA44" RELATED [ChEBI:] synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin 44" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A44" EXACT [KEGG COMPOUND:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBJAONOPKRVRR-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6689821 "Beilstein Registry Number" xref: KEGG COMPOUND:C12308 "KEGG COMPOUND" is_a: CHEBI:20859 is_a: CHEBI:25000 is_a: CHEBI:38305 relationship: is_conjugate_acid_of CHEBI:58554 [Term] id: CHEBI:27433 name: gibberellin A53 alt_id: CHEBI:24247 alt_id: CHEBI:5349 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA53" RELATED [ChEBI:] synonym: "(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin 53" RELATED [ChEBI:] synonym: "Gibberellin A53" EXACT [KEGG COMPOUND:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZEMYYICWZPENF-VOLTXKGXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5303959 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104170007 "LIPID MAPS instance" xref: KEGG COMPOUND:C06094 "KEGG COMPOUND" xref: KEGG COMPOUND:51576-08-0 "CAS Registry Number" is_a: CHEBI:20859 is_a: CHEBI:35692 [Term] id: CHEBI:29601 name: gibberellin A53 aldehyde def: "A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53." [] synonym: "10beta-formyl-7-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A53 aldehyde" EXACT [KEGG COMPOUND:] synonym: "(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHEPJQQWDJWPJY-XQIDNCIUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11905 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170029 "LIPID MAPS instance" xref: Reaxys:5121643 "Reaxys Registry Number" xref: KEGG COMPOUND:85344-33-8 "CAS Registry Number" xref: Beilstein:5121643 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27433 is_a: CHEBI:20859 is_a: CHEBI:38305 [Term] id: CHEBI:30088 name: gibberellin A12 alt_id: CHEBI:14301 alt_id: CHEBI:29587 def: "A C20-gibberellin that has formula C20H28O4." [] synonym: "GA12" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin-A-12" RELATED [ChemIDplus:] synonym: "gibberellin 12" RELATED [ChEBI:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A12" EXACT [KEGG COMPOUND:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJFQJDAESQJXTG-UFUZVNNQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1164-45-0 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170014 "LIPID MAPS instance" xref: KEGG COMPOUND:C11857 "KEGG COMPOUND" xref: KEGG COMPOUND:1164-45-0 "CAS Registry Number" is_a: CHEBI:20859 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58627 [Term] id: CHEBI:15610 name: gibberellin A12 aldehyde alt_id: CHEBI:10875 alt_id: CHEBI:24249 alt_id: CHEBI:14302 alt_id: CHEBI:5342 def: "An aldehyde that has formula C20H28O3." [] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin-A-12-aldehyde" RELATED [ChemIDplus:] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid" RELATED [ChEBI:] synonym: "Gibberellin A12 aldehyde" EXACT [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTUNYRXJKLWPY-LLCOKINKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C06093 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30088 relationship: is_conjugate_acid_of CHEBI:57432 is_a: CHEBI:17478 [Term] id: CHEBI:29596 name: gibberellin A37 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A37 open lactone" RELATED [KEGG COMPOUND:] synonym: "GA37" RELATED [ChEBI:] synonym: "C20H26O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXZQZMPZUEEML-SQLMURCQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11859 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20859 is_a: CHEBI:38305 [Term] id: CHEBI:29595 name: gibberellin A36 def: "A C20-gibberellin that has formula C20H26O6." [] synonym: "(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A36" EXACT [KEGG COMPOUND:] synonym: "GA36" RELATED [ChEBI:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZBLVVPDEDCVQA-SQLMURCQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170019 "LIPID MAPS instance" xref: KEGG COMPOUND:C11862 "KEGG COMPOUND" xref: KEGG COMPOUND:38076-57-2 "CAS Registry Number" xref: Beilstein:2955378 "Beilstein Registry Number" is_a: CHEBI:20859 is_a: CHEBI:35692 [Term] id: CHEBI:29590 name: gibberellin A15 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA15" RELATED [ChEBI:] synonym: "Gibberellin A15 open lactone" RELATED [KEGG COMPOUND:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZGXVFYTKTWKCU-CXXOJBQZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170017 "LIPID MAPS instance" xref: KEGG COMPOUND:88373-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C11860 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:29588 name: gibberellin A14 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "gibberellin 14" RELATED [ChEBI:] synonym: "2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A14" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA14" RELATED [ChEBI:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJEWNTGSXKRWKA-MJPABCAUSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170015 "LIPID MAPS instance" xref: KEGG COMPOUND:C11858 "KEGG COMPOUND" xref: KEGG COMPOUND:429678-85-3 "CAS Registry Number" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:29589 name: gibberellin A14 aldehyde def: "A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14." [] synonym: "Gibberellin A14 aldehyde" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMDYUWHAQBYOMU-HYAYUQHRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35470-76-9 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170010 "LIPID MAPS instance" xref: Reaxys:2706728 "Reaxys Registry Number" xref: KEGG COMPOUND:C11853 "KEGG COMPOUND" xref: Beilstein:2706728 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:29588 is_a: CHEBI:20859 is_a: CHEBI:38305 [Term] id: CHEBI:27531 name: gibberellin A44 diacid alt_id: CHEBI:24246 alt_id: CHEBI:5348 def: "A C20-gibberellin that has formula C20H28O6." [] synonym: "7-hydroxy-4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A44 diacid" EXACT [KEGG COMPOUND:] synonym: "Gibberellin A44 open lactone" RELATED [KEGG COMPOUND:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXEUUXHMKSPQAI-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104170008 "LIPID MAPS instance" xref: KEGG COMPOUND:88373-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C06095 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:37838 name: carboacyl group def: "A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid." [] synonym: "carboacyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl groups" RELATED [IUPAC:] relationship: is_substituent_group_from CHEBI:33575 is_a: CHEBI:22221 [Term] id: CHEBI:27207 name: univalent carboacyl group def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI:] synonym: "univalent carboacyl groups" RELATED [ChEBI:] synonym: "univalent acyl group" RELATED [ChEBI:] is_a: CHEBI:37838 [Term] id: CHEBI:40574 name: acetyl group alt_id: CHEBI:22190 alt_id: CHEBI:60340 alt_id: CHEBI:40569 def: "A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats." [] synonym: "acetyl residue" RELATED [ChEBI:] synonym: "acetal group" RELATED [ChEBI:] synonym: "-C(O)CH3" RELATED [ChEBI:] synonym: "1-oxoethanido" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-" RELATED [IUPAC:] synonym: "acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac" RELATED [IUPAC:] synonym: "ethanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aceto-" RELATED [SUBMITTER:] synonym: "CH3-CO-" RELATED [SUBMITTER:] synonym: "ACETYL GROUP" EXACT [PDBeChem:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:18795239 "PubMed citation" xref: PDBeChem:ACE "PDBeChem" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:22733 name: benzoyl group def: "The aroyl group formed by loss of OH from the carboxy group of benzoic acid; used as a protecting group in organic synthesis." [] synonym: "benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylcarbonyl" RELATED [IUPAC:] synonym: "benzenecarbonyl" RELATED [ChEBI:] synonym: "C6H5-CO-" RELATED [IUPAC:] synonym: "Bz" RELATED [ChEBI:] synonym: "benzenecarbonyl group" RELATED [ChEBI:] synonym: "C7H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30746 is_a: CHEBI:52738 relationship: has_role CHEBI:51087 [Term] id: CHEBI:22972 name: butyryl group synonym: "butyryl" RELATED [CBN:] synonym: "Br" RELATED [CBN:] synonym: "butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]2-CO-" RELATED [IUPAC:] synonym: "butanoyl group" RELATED [ChEBI:] synonym: "C4H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30772 is_a: CHEBI:24027 [Term] id: CHEBI:23220 name: cholyl group synonym: "cholyl" RELATED [ChEBI:] synonym: "cholalyl" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:23916 name: enoyl group def: "Acyl groups derived from alkenoic acids." [] synonym: "enoyl group" EXACT [ChEBI:] synonym: "enoyl groups" RELATED [ChEBI:] synonym: "enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3OR3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24027 name: fatty-acyl group def: "A fatty-acyl group is a group formed by loss of OH from the carboxy group of a fatty acid." [] synonym: "fatty-acyl groups" RELATED [ChEBI:] synonym: "fatty-acyl group" EXACT [ChEBI:] xref: CiteXplore:15351645 "PubMed citation" is_a: CHEBI:27207 [Term] id: CHEBI:22610 name: arachidonoyl group synonym: "arachidonoyl" RELATED [CBN:] synonym: "Delta4Ach" RELATED [CBN:] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenoyl" RELATED [ChEBI:] synonym: "C20H31O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:22614 name: arachidoyl group synonym: "eicosanoyl group" RELATED [ChEBI:] synonym: "icosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]18-CO-" RELATED [IUPAC:] synonym: "eicosanoyl" RELATED [ChEBI:] synonym: "arachidyl group" RELATED [ChEBI:] synonym: "Ach" RELATED [CBN:] synonym: "arachyl group" RELATED [ChEBI:] synonym: "arachidoyl" RELATED [CBN:] synonym: "C20H39O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:22696 name: behenoyl group synonym: "behenoyl" RELATED [CBN:] synonym: "Beh" RELATED [CBN:] synonym: "docosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]20-CO-" RELATED [IUPAC:] synonym: "C22H43O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:23080 name: cerotoyl group synonym: "CH3-[CH2]24-CO-" RELATED [IUPAC:] synonym: "Crt" RELATED [CBN:] synonym: "hexacosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cerotoyl" RELATED [CBN:] synonym: "C26H51O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:31009 [Term] id: CHEBI:23574 name: decanoyl group synonym: "CH3-[CH2]8-CO-" RELATED [IUPAC:] synonym: "decanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "caprinyl" RELATED [ChEBI:] synonym: "C10H19O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:30813 [Term] id: CHEBI:23868 name: dodecenoyl group is_a: CHEBI:24027 [Term] id: CHEBI:23908 name: eleostearoyl group synonym: "eleostearoyl" RELATED [ChEBI:] synonym: "octadeca-9,11,13-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:25439 name: mycolyl group is_a: CHEBI:24027 [Term] id: CHEBI:25503 name: nervonoyl group synonym: "cis-15-tetracosenoyl" RELATED [CBN:] synonym: "Ner" RELATED [CBN:] synonym: "(15Z)-tetracos-15-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nervonoyl" RELATED [CBN:] synonym: "(Z)-tetracos-15-enoyl" RELATED [ChEBI:] synonym: "C24H45O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:25650 name: octanoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of octanoic acid." [] synonym: "caprylyl" RELATED [ChEBI:] synonym: "octanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]6-CO-" RELATED [ChEBI:] synonym: "Oco" RELATED [CBN:] synonym: "capryloyl" RELATED [ChEBI:] synonym: "C8H15O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:28837 is_a: CHEBI:27207 [Term] id: CHEBI:25837 name: palmitoleoyl group synonym: "palmitoleoyl" RELATED [CBN:] synonym: "DeltaPam" RELATED [CBN:] synonym: "(9Z)-hexadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H29O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:45021 name: palmitoyl group alt_id: CHEBI:45019 alt_id: CHEBI:25839 synonym: "PALMITOYL" RELATED [PDBeChem:] synonym: "CH3-[CH2]14-CO-" RELATED [IUPAC:] synonym: "palmitoyl" RELATED [CBN:] synonym: "Pam" RELATED [CBN:] synonym: "hexadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31O" RELATED FORMULA [ChEBI:] xref: PDBeChem:PLY "PDBeChem" is_a: CHEBI:24027 [Term] id: CHEBI:26753 name: stearoyl group synonym: "Ste" RELATED [CBN:] synonym: "stearoyl" RELATED [CBN:] synonym: "CH3-[CH2]16-CO-" RELATED [IUPAC:] synonym: "octadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:27190 name: undecanoyl group synonym: "undecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Udo" RELATED [CBN:] synonym: "CH3-[CH2]9-CO-" RELATED [IUPAC:] synonym: "C11H21O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:32368 relationship: has_parent_hydride CHEBI:46342 [Term] id: CHEBI:27265 name: valeryl group synonym: "CH3-[CH2]3-CO-" RELATED [IUPAC:] synonym: "pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "valeryl" RELATED [CBN:] synonym: "Vl" RELATED [CBN:] synonym: "C5H9O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:17418 [Term] id: CHEBI:24574 name: hexanoyl group synonym: "CH3-[CH2]4-CO-" RELATED [ChEBI:] synonym: "Hxo" RELATED [CBN:] synonym: "hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30776 is_a: CHEBI:24027 [Term] id: CHEBI:32363 name: heptanoyl group synonym: "CH3-[CH2]5-CO-" RELATED [IUPAC:] synonym: "heptanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Hpo" RELATED [CBN:] synonym: "C7H13O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:45571 is_a: CHEBI:24027 [Term] id: CHEBI:25580 name: nonanoyl group synonym: "CH3-[CH2]7-CO-" RELATED [IUPAC:] synonym: "Nno" RELATED [CBN:] synonym: "nonanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonoyl" RELATED [ChEBI:] synonym: "C9H17O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29019 is_a: CHEBI:24027 [Term] id: CHEBI:32359 name: lauroyl group synonym: "dodecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Lau" RELATED [CBN:] synonym: "lauroyl" RELATED [CBN:] synonym: "CH3-[CH2]10-CO-" RELATED [IUPAC:] synonym: "C12H23O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30805 is_a: CHEBI:24027 [Term] id: CHEBI:25456 name: myristoyl group synonym: "CH3-[CH2]12-CO-" RELATED [IUPAC:] synonym: "myristoyl" RELATED [CBN:] synonym: "Myr" RELATED [CBN:] synonym: "tetradecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:28875 [Term] id: CHEBI:50479 name: docosenoyl group synonym: "docosenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:36031 is_a: CHEBI:24027 [Term] id: CHEBI:32430 name: cetoleoyl group synonym: "cis-11-docosenoyl" RELATED [ChEBI:] synonym: "cetoleoyl" RELATED [ChEBI:] synonym: "(11Z)-docos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32428 is_a: CHEBI:50479 [Term] id: CHEBI:32394 name: erucoyl group synonym: "(13Z)-docos-13-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "erucoyl" RELATED [ChEBI:] synonym: "cis-13-docosenoyl" RELATED [ChEBI:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28792 is_a: CHEBI:50479 [Term] id: CHEBI:50480 name: icosenoyl group synonym: "icosenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:32424 name: gadelaidoyl group synonym: "(9E)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "gadelaidoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32422 is_a: CHEBI:50480 [Term] id: CHEBI:32421 name: gadoleoyl group synonym: "gadoleoyl" RELATED [ChEBI:] synonym: "(Z)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "(9Z)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50480 relationship: is_substituent_group_from CHEBI:32419 [Term] id: CHEBI:32427 name: gondoyl group synonym: "(Z)-eicos-11-enoyl" RELATED [ChEBI:] synonym: "(11Z)-icos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "gondoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32425 is_a: CHEBI:50480 [Term] id: CHEBI:50486 name: heptatrienoyl group synonym: "heptatrienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:30771 name: trans,trans-hepta-2,4,6-trienoyl group synonym: "(2E,4E)-hepta-2,4,6-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "heptatrienoyl" RELATED [ChEBI:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50486 relationship: is_substituent_group_from CHEBI:50483 [Term] id: CHEBI:50499 name: octadecenoyl group synonym: "octadecenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:50497 name: octadec-6-enoyl group synonym: "octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:36022 is_a: CHEBI:50499 [Term] id: CHEBI:32378 name: petroselaidoyl group synonym: "petroselaidoyl" RELATED [ChEBI:] synonym: "(6E)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30829 is_a: CHEBI:50497 [Term] id: CHEBI:32376 name: petroselinoyl group synonym: "petroselinoyl" RELATED [ChEBI:] synonym: "(6Z)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28194 is_a: CHEBI:50497 [Term] id: CHEBI:27261 name: vaccenoyl group synonym: "octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:36023 is_a: CHEBI:50499 [Term] id: CHEBI:23313 name: cis-vaccenoyl group synonym: "(11Z)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-vaccenoyl" RELATED [ChEBI:] synonym: "(Z)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27261 relationship: is_substituent_group_from CHEBI:50464 [Term] id: CHEBI:27080 name: trans-vaccenoyl group synonym: "trans-vaccenoyl" RELATED [ChEBI:] synonym: "(11E)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27261 relationship: is_substituent_group_from CHEBI:28727 [Term] id: CHEBI:50500 name: octadec-9-enoyl group synonym: "octadec-9-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50499 relationship: is_substituent_group_from CHEBI:36021 [Term] id: CHEBI:25667 name: oleoyl group synonym: "(9Z)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oleoyl" RELATED [ChEBI:] synonym: "(Z)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "cis-9-octadecenoyl" RELATED [CBN:] synonym: "Ole" RELATED [CBN:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16196 is_a: CHEBI:50500 [Term] id: CHEBI:23904 name: elaidoyl group synonym: "(E)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "(9E)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "elaidoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50500 relationship: is_substituent_group_from CHEBI:27997 [Term] id: CHEBI:32367 name: margaroyl group synonym: "heptadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "margaroyl" RELATED [ChEBI:] synonym: "CH3-[CH2]15-CO-" RELATED [IUPAC:] synonym: "C17H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:32365 [Term] id: CHEBI:31016 name: melissoyl group synonym: "CH3-[CH2]28-CO-" RELATED [IUPAC:] synonym: "triacontanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H59O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:31003 [Term] id: CHEBI:32371 name: myristoleoyl group synonym: "myristoleoyl" RELATED [ChEBI:] synonym: "(9Z)-tetradec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27781 is_a: CHEBI:24027 [Term] id: CHEBI:33162 name: obtusiloyl group synonym: "(4Z)-dec-4-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32380 is_a: CHEBI:24027 [Term] id: CHEBI:31015 name: lignoceroyl group synonym: "Lig" RELATED [CBN:] synonym: "tetracosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "lignoceroyl" RELATED [CBN:] synonym: "CH3-[CH2]22-CO-" RELATED [IUPAC:] synonym: "C24H47O" RELATED FORMULA [Beilstein:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:28866 [Term] id: CHEBI:32386 name: linoleoyl group synonym: "Lin" RELATED [CBN:] synonym: "linoleoyl" RELATED [CBN:] synonym: "(9Z,12Z)-octadeca-9,12-dienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17351 is_a: CHEBI:24027 [Term] id: CHEBI:50501 name: parinaroyl group is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:32408 [Term] id: CHEBI:32415 name: cis-parinaroyl group synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-parinaroyl" RELATED [ChEBI:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32409 is_a: CHEBI:50501 [Term] id: CHEBI:32417 name: trans-parinaroyl group synonym: "trans-parinaroyl" RELATED [ChEBI:] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32410 is_a: CHEBI:50501 [Term] id: CHEBI:53189 name: (Z)-tetradec-7-enoyl group def: "A C14 fatty-acyl group having a (Z)-double bond at the 7-position." [] synonym: "cis-tetradec-7-enoyl group" RELATED [ChEBI:] synonym: "cis-tetradec-7-enoyl" RELATED [ChEBI:] synonym: "(Z)-tetradec-7-enoyl" RELATED [ChEBI:] synonym: "(7Z)-tetradec-7-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:53206 [Term] id: CHEBI:53190 name: octadec-9-ynoyl group def: "A C18 fatty-acyl group having a triple bond at the 7-position." [] synonym: "octadec-9-ynoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:42485 name: formyl group alt_id: CHEBI:24089 alt_id: CHEBI:42480 synonym: "aldehyde group" EXACT IUPAC_NAME [IUPAC:] synonym: "carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "-CHO" RELATED [IUPAC:] synonym: "methanoyl" RELATED [IUPAC:] synonym: "-CH(O)" RELATED [IUPAC:] synonym: "formyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H-CO-" RELATED [IUPAC:] synonym: "Fo" RELATED [CBN:] synonym: "FORMYL GROUP" EXACT [PDBeChem:] synonym: "CHO" RELATED FORMULA [ChEBI:] xref: PDBeChem:FOR "PDBeChem" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30751 [Term] id: CHEBI:17478 name: aldehyde alt_id: CHEBI:13432 alt_id: CHEBI:13806 alt_id: CHEBI:8750 alt_id: CHEBI:2554 alt_id: CHEBI:13805 alt_id: CHEBI:13753 alt_id: CHEBI:22291 def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] synonym: "aldehyde" EXACT [ChEBI:] synonym: "aldehydes" RELATED [ChEBI:] synonym: "Aldehyd" RELATED [ChEBI:] synonym: "aldehido" RELATED [ChEBI:] synonym: "aldehidos" RELATED [ChEBI:] synonym: "RC(=O)H" RELATED [IUPAC:] synonym: "aldehydum" RELATED [ChEBI:] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC:] synonym: "Aldehyde" EXACT [KEGG COMPOUND:] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "CHOR" RELATED FORMULA [ChEBI:] synonym: "[H]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00071 "KEGG COMPOUND" is_a: CHEBI:36586 relationship: has_part CHEBI:42485 [Term] id: CHEBI:38124 name: dialdehyde def: "Any aldehyde with two aldehyde groups." [] synonym: "bialdehyde" RELATED [ChEBI:] synonym: "bialdehydes" RELATED [ChEBI:] synonym: "dialdehydes" RELATED [ChEBI:] is_a: CHEBI:17478 [Term] id: CHEBI:38123 name: but-2-enedial def: "A dialdehyde that has formula C4H4O2." [] synonym: "but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8391537 "Beilstein Registry Number" is_a: CHEBI:38124 [Term] id: CHEBI:39827 name: fumaraldehyde alt_id: CHEBI:38125 alt_id: CHEBI:39820 def: "A but-2-enedial that has formula C4H4O2." [] synonym: "(2E)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "BUT-2-ENEDIAL" RELATED [PDBeChem:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719541 "Beilstein Registry Number" xref: ChemIDplus:2363-83-9 "CAS Registry Number" xref: PDBeChem:2FU "PDBeChem" is_a: CHEBI:38123 [Term] id: CHEBI:38126 name: malealdehyde def: "A but-2-enedial that has formula C4H4O2." [] synonym: "(Z)-2-butenedial" RELATED [ChemIDplus:] synonym: "(2Z)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C/C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719539 "Beilstein Registry Number" xref: ChemIDplus:3675-13-6 "CAS Registry Number" xref: Beilstein:1719540 "Beilstein Registry Number" is_a: CHEBI:38123 [Term] id: CHEBI:5964 name: iridodial def: "A dialdehyde that has formula C10H16O2." [] synonym: "Iridodial" EXACT [KEGG COMPOUND:] synonym: "2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(C(C)C=O)C1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMCYXRFNNOPPPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042496 "Beilstein Registry Number" xref: KEGG COMPOUND:C06069 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070003 "LIPID MAPS instance" is_a: CHEBI:38124 [Term] id: CHEBI:25 name: (+)-iridodial def: "An iridodial that has formula C10H16O2." [] synonym: "(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxoethyl]cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Iridodial" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMCYXRFNNOPPPR-AXTSPUMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:550-45-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0102070011 "LIPID MAPS instance" xref: KEGG COMPOUND:C09785 "KEGG COMPOUND" xref: Beilstein:4377783 "Beilstein Registry Number" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" is_a: CHEBI:5964 [Term] id: CHEBI:4685 name: dolichodial def: "A dialdehyde that has formula C10H14O2." [] synonym: "(1R,2S,5S)-2-(1-formylvinyl)-5-methylcyclopentanecarbaldehyde" RELATED [IUPAC:] synonym: "Dolichodial" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,5S)-2-(1-formylethenyl)-5-methylcyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BORBLDJNKYHVJP-FXBDTBDDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5951-57-5 "CAS Registry Number" xref: Beilstein:2207598 "Beilstein Registry Number" xref: KEGG COMPOUND:C09777 "KEGG COMPOUND" is_a: CHEBI:38124 [Term] id: CHEBI:3159 name: botrydial def: "A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea." [] synonym: "Botrydial" EXACT [KEGG COMPOUND:] synonym: "(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "botrydial" EXACT [UniProt:] synonym: "C17H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJFIYVCSGNWVPJ-GKKOWQTJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:605665 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0103640001 "LIPID MAPS instance" xref: Beilstein:2058987 "Beilstein Registry Number" xref: KEGG COMPOUND:54986-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C09622 "KEGG COMPOUND" xref: ChemIDplus:54986-75-3 "CAS Registry Number" is_a: CHEBI:38124 relationship: has_role CHEBI:25442 [Term] id: CHEBI:53107 name: aflatoxin B1 dialdehyde def: "A 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position." [] synonym: "2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl)succinaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O9" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRNKJQPSSVUEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:38124 is_a: CHEBI:39432 [Term] id: CHEBI:53155 name: 2,6-dimethylocta-2,4,6-trienedial def: "An apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions." [] synonym: "(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:] synonym: "apo-8',15-apo-carotene-dial" RELATED [SUBMITTER:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PPJGVKZRXCHMCC-LNFQZQFXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:38124 is_a: CHEBI:49247 [Term] id: CHEBI:53164 name: 2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial def: "An apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions." [] synonym: "(2E,4E,6E,8E,10E)-2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=MUAQRXARBNSQNL-AYMWACOXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:36758 is_a: CHEBI:38124 [Term] id: CHEBI:53166 name: crocetin dialdehyde def: "An apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions." [] synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "Crocetindial" RELATED [LIPID MAPS:] synonym: "Crocetin dialdehyde" EXACT [LIPID MAPS:] synonym: "C20H24O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHCIKUXPWFLCFN-QHUUTLAPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12509521 "PubMed citation" xref: Beilstein:1713035 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070222 "LIPID MAPS instance" is_a: CHEBI:51688 is_a: CHEBI:38124 is_a: CHEBI:53186 [Term] id: CHEBI:53171 name: 4,9-dimethyldodeca-2,4,6,8,10-pentaenedial def: "A 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions." [] synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=QXJSYJRWEUENRT-PSAUJTBTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12509521 "PubMed citation" xref: Beilstein:1707063 "Beilstein Registry Number" is_a: CHEBI:51688 is_a: CHEBI:38124 is_a: CHEBI:53183 [Term] id: CHEBI:53176 name: 4-methylocta-2,4,6-trienedial def: "A 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position." [] synonym: "(2E,4E,6E)-4-methylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HLZZDTVXNYNFKH-BNFXUGDESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15342640 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:38124 is_a: CHEBI:53183 [Term] id: CHEBI:566274 name: malonaldehyde alt_id: CHEBI:43895 def: "The dialdehyde of malonic acid and a biomarker of oxidative damage to lipids caused by smoking. It exists in vivo mainly in the enol form." [] synonym: "MDD" RELATED [ChEBI:] synonym: "1,3-Propanedial" RELATED [ChemIDplus:] synonym: "propanedial" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonyldialdehyde" RELATED [ChemIDplus:] synonym: "Malondialdehyde" RELATED [ChemIDplus:] synonym: "1,3-Propanedione" RELATED [ChemIDplus:] synonym: "Malonodialdehyde" RELATED [ChemIDplus:] synonym: "MDA" RELATED [ChEBI:] synonym: "1,3-Propanedialdehyde" RELATED [ChemIDplus:] synonym: "Malonic aldehyde" RELATED [ChemIDplus:] synonym: "Malonic dialdehyde" RELATED [ChemIDplus:] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] synonym: "O=CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17548130 "PubMed citation" xref: Gmelin:362229 "Gmelin Registry Number" xref: DrugBank:DB03057 "DrugBank" xref: NIST Chemistry WebBook:542-78-9 "CAS Registry Number" xref: CiteXplore:15583011 "PubMed citation" xref: Beilstein:1209262 "Beilstein Registry Number" xref: ChemIDplus:542-78-9 "CAS Registry Number" xref: PDBeChem:MDD "PDBeChem" is_a: CHEBI:38124 [Term] id: CHEBI:34779 name: glyoxal def: "The smallest possible dialdehyde which consists of ethane having oxo groups on both carbons." [] synonym: "Biformal" RELATED [ChemIDplus:] synonym: "Oxalaldehyde" RELATED [ChemIDplus:] synonym: "1,2-Ethanedione" RELATED [ChemIDplus:] synonym: "glyoxal aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Ethanedial" RELATED [ChemIDplus:] synonym: "Biformyl" RELATED [ChemIDplus:] synonym: "oxal" RELATED [ChEBI:] synonym: "Diformyl" RELATED [ChemIDplus:] synonym: "ethane-1,2-dial" RELATED [ChEBI:] synonym: "Diformal" RELATED [ChemIDplus:] synonym: "ethanedial" EXACT IUPAC_NAME [IUPAC:] synonym: "glyoxylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C2H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: Reaxys:1732463 "Reaxys Registry Number" xref: ChEMBL:1130319 "ChEMBL COMPOUND" xref: ChemIDplus:107-22-2 "CAS Registry Number" xref: ChemIDplus:1732463 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-22-2 "CAS Registry Number" xref: CiteXplore:18533367 "PubMed citation" is_a: CHEBI:38124 relationship: has_role CHEBI:25944 relationship: has_role CHEBI:33286 [Term] id: CHEBI:62450 name: 4,4'-diapolycopenedial def: "An apo carotenoid, the dialdehyde formed from 4,4'-diapolycopene." [] synonym: "4,4'-diapolycopene dialdehyde" RELATED [ChEBI:] synonym: "diapolycopendial" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "diapolycopenedial" RELATED [ChEBI:] synonym: "4,4'-diapo-psi,psi-carotenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial" RELATED [ChEBI:] synonym: "C30H36O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=OBHXTIIHLYSQRY-RAGRHNDSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15933032 "PubMed citation" xref: CiteXplore:15850982 "PubMed citation" xref: Reaxys:1916347 "Reaxys Registry Number" is_a: CHEBI:53183 is_a: CHEBI:38124 is_a: CHEBI:51688 relationship: has_parent_hydride CHEBI:62449 [Term] id: CHEBI:64239 name: (6E)-8-oxogeranial def: "A monoterpenoid that is geranial bearing an oxo substituent at position 8." [] synonym: "(E,E)-2,6-dimethylocta-2,6-dienedial" RELATED [ChEBI:] synonym: "trans,trans-2,6-dimethylocta-2,6-dienedial" RELATED [ChEBI:] synonym: "8-Oxogeranial" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-2,6-dimethylocta-2,6-dienedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC\\C=C(/C)C=O)=C/C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=GRHWFPUCRVCMRY-TXFIJWAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17622 "KEGG COMPOUND" xref: SUBMITTER:CPD-9978 "MetaCyc" xref: Reaxys:4659047 "Reaxys Registry Number" is_a: CHEBI:25409 is_a: CHEBI:38124 is_a: CHEBI:51688 [Term] id: CHEBI:64276 name: glutaraldehyde alt_id: CHEBI:45072 def: "A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5." [] synonym: "Glutardialdehyde" RELATED [ChemIDplus:] synonym: "Glutardialdehyde" RELATED [NIST Chemistry WebBook:] synonym: "Glutaric dialdehyde" RELATED [ChemIDplus:] synonym: "1,3-Diformylpropane" RELATED [ChemIDplus:] synonym: "glutaralum" RELATED INN [ChemIDplus:] synonym: "Glutaral" RELATED [ChemIDplus:] synonym: "glutaral" RELATED INN [ChemIDplus:] synonym: "Glutaric acid dialdehyde" RELATED [ChemIDplus:] synonym: "1,5-Pentanedione" RELATED [NIST Chemistry WebBook:] synonym: "pentanedial" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTANEDIAL" RELATED [PDBeChem:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "O=CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605390 "Beilstein Registry Number" xref: ChEMBL:797832 "ChEMBL COMPOUND" xref: CiteXplore:22233542 "PubMed citation" xref: CiteXplore:22221459 "PubMed citation" xref: CiteXplore:22266295 "PubMed citation" xref: Reaxys:605390 "Reaxys Registry Number" xref: CiteXplore:22269730 "PubMed citation" xref: NIST Chemistry WebBook:111-30-8 "CAS Registry Number" xref: Wikipedia:Glutaraldehyde "Wikipedia" xref: CiteXplore:22348538 "PubMed citation" xref: CiteXplore:22351440 "PubMed citation" xref: CiteXplore:22020189 "PubMed citation" xref: ChemIDplus:111-30-8 "CAS Registry Number" xref: PDBeChem:PTD "PDBeChem" is_a: CHEBI:38124 relationship: has_role CHEBI:50684 [Term] id: CHEBI:24779 name: imidazolylacetaldehyde synonym: "imidazolylacetaldehydes" RELATED [ChEBI:] is_a: CHEBI:24780 is_a: CHEBI:17478 [Term] id: CHEBI:28104 name: 1-methylimidazole-4-acetaldehyde alt_id: CHEBI:644 alt_id: CHEBI:20135 alt_id: CHEBI:1605 alt_id: CHEBI:19063 def: "An imidazolylacetaldehyde that has formula C6H8N2O." [] synonym: "(1-methyl-1H-imidazol-4-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "Methylimidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Methylimidazoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(CC=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05827 "KEGG COMPOUND" xref: KEGG COMPOUND:19639-03-3 "CAS Registry Number" is_a: CHEBI:24779 [Term] id: CHEBI:27398 name: imidazole-4-acetaldehyde alt_id: CHEBI:24775 alt_id: CHEBI:5874 def: "An imidazolylacetaldehyde that has formula C5H6N2O." [] synonym: "1H-imidazol-4-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-acetaldehyde" RELATED [ChemIDplus:] synonym: "Imidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Imidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=CCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:645-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05130 "KEGG COMPOUND" is_a: CHEBI:24779 [Term] id: CHEBI:25973 name: phenylacetaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:18815 name: (Z)-4-hydroxyphenylacetaldehyde is_a: CHEBI:25973 [Term] id: CHEBI:19654 name: 2-hydroxyphenylacetaldehyde is_a: CHEBI:25973 [Term] id: CHEBI:27978 name: 3,4-dihydroxyphenylacetaldehyde alt_id: CHEBI:1385 alt_id: CHEBI:19888 def: "A phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups." [] synonym: "DOPAL" RELATED [ChEBI:] synonym: "(3,4-dihydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphenylacetaldehyde" EXACT [UniProt:] synonym: "2-(3,4-dihydroxyphenyl)ethanal" RELATED [ChEBI:] synonym: "3,4-Dihydroxyphenylacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "Protocatechuatealdehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17379813 "PubMed citation" xref: ChemIDplus:5707-55-1 "CAS Registry Number" xref: Reaxys:1941234 "Reaxys Registry Number" xref: CiteXplore:19537779 "PubMed citation" xref: CiteXplore:14556942 "PubMed citation" xref: CiteXplore:12729575 "PubMed citation" xref: KEGG COMPOUND:C04043 "KEGG COMPOUND" is_a: CHEBI:33566 is_a: CHEBI:25973 [Term] id: CHEBI:28111 name: (4-hydroxy-3-methoxyphenyl)acetaldehyde alt_id: CHEBI:1574 alt_id: CHEBI:20107 def: "A phenylacetaldehyde that has formula C9H10O3." [] synonym: "homovanillin" RELATED [ChemIDplus:] synonym: "HMPAL" RELATED [ChemIDplus:] synonym: "(4-hydroxy-3-methoxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxybenzeneacetaldehyde" RELATED [ChemIDplus:] synonym: "3-Methoxy-4-hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5703-24-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5703-24-2 "CAS Registry Number" xref: Beilstein:1950767 "Beilstein Registry Number" xref: KEGG COMPOUND:C05581 "KEGG COMPOUND" is_a: CHEBI:25973 [Term] id: CHEBI:15621 name: (4-hydroxyphenyl)acetaldehyde alt_id: CHEBI:1872 alt_id: CHEBI:10899 alt_id: CHEBI:12012 alt_id: CHEBI:20417 def: "A phenylacetaldehyde that has formula C8H8O2." [] synonym: "p-Hydroxyphenylacetaldehyde" RELATED [ChemIDplus:] synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "pOH-Ph-CH2CHO" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-(4-Hydroxyphenyl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03765 "KEGG COMPOUND" xref: ChemIDplus:7339-87-9 "CAS Registry Number" is_a: CHEBI:25973 [Term] id: CHEBI:16424 name: phenylacetaldehyde alt_id: CHEBI:8084 alt_id: CHEBI:14778 alt_id: CHEBI:25972 alt_id: CHEBI:43163 def: "An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds." [] synonym: "Phenylacetic aldehyde" RELATED [HMDB:] synonym: "Hyacinthin" RELATED [ChemIDplus:] synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus:] synonym: "Phenacetaldehyde" RELATED [HMDB:] synonym: "Benzeneacetaldehyde" RELATED [HMDB:] synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-tolualdehyde" RELATED [HMDB:] synonym: "Benzacetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylacetaldehyde" RELATED [HMDB:] synonym: "2-Phenylethanal" RELATED [ChemIDplus:] synonym: "2-phenylacetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "alpha-toluic aldehyde" RELATED [HMDB:] synonym: "alpha-Tolualdehyde" RELATED [KEGG COMPOUND:] synonym: "Phenylacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "alpha-tolualdehyde" RELATED [ChEBI:] synonym: "PHENYLACETALDEHYDE" EXACT [PDBeChem:] synonym: "C8H8O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16557466 "PubMed citation" xref: CiteXplore:18954073 "PubMed citation" xref: Reaxys:385791 "Reaxys Registry Number" xref: ChemIDplus:122-78-1 "CAS Registry Number" xref: NIST Chemistry WebBook:122-78-1 "CAS Registry Number" xref: CiteXplore:21495722 "PubMed citation" xref: CiteXplore:21627324 "PubMed citation" xref: CiteXplore:14698165 "PubMed citation" xref: HMDB:HMDB06236 "HMDB" xref: Wikipedia:Phenylacetaldehyde "Wikipedia" xref: Beilstein:385791 "Beilstein Registry Number" xref: MetaCyc:PHENYLACETALDEHYDE "MetaCyc" xref: KEGG COMPOUND:122-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C00601 "KEGG COMPOUND" xref: ChEBI:c0210 "UM-BBD compID" xref: PDBeChem:HY1 "PDBeChem" relationship: has_role CHEBI:26619 is_a: CHEBI:25973 [Term] id: CHEBI:18057 name: vellosimine alt_id: CHEBI:15305 alt_id: CHEBI:58362 alt_id: CHEBI:57765 alt_id: CHEBI:9942 def: "An aldehyde that has formula C19H20N2O." [] synonym: "sarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "vellosimine" EXACT [UniProt:] synonym: "Vellosimine" EXACT [KEGG COMPOUND:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11634 "KEGG COMPOUND" xref: KEGG COMPOUND:6874-98-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36312 is_a: CHEBI:17478 [Term] id: CHEBI:16425 name: 16-epivellosimine alt_id: CHEBI:11329 alt_id: CHEBI:765 def: "An aldehyde that has formula C19H20N2O." [] synonym: "16-episarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Epivellosimine" EXACT [KEGG COMPOUND:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11633 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 is_a: CHEBI:17478 [Term] id: CHEBI:5583 name: gyromitrin def: "A hydrazone that has formula C4H8N2O." [] synonym: "Gyromitrin" EXACT [KEGG COMPOUND:] synonym: "formic acid 2-ethylidene-1-methylhydrazide" RELATED [ChEBI:] synonym: "N'-ethylidene-N-methylformohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaldehyde methylformylhydrazone" RELATED [KEGG COMPOUND:] synonym: "acetaldehyde N-methyl-N-formylhydrazone" RELATED [ChemIDplus:] synonym: "N'-ethylidene-N-methylformic hydrazide" RELATED [ChEBI:] synonym: "C4H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=NN(C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMAGWKUTFZRWSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1922396 "Beilstein Registry Number" xref: KEGG COMPOUND:C08305 "KEGG COMPOUND" xref: KEGG COMPOUND:16568-02-8 "CAS Registry Number" xref: ChemIDplus:16568-02-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:38535 is_a: CHEBI:38532 is_a: CHEBI:17478 [Term] id: CHEBI:41104 name: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:48383 is_a: CHEBI:17478 [Term] id: CHEBI:48317 name: 6-methoxy-2,6-dimethyloctanal def: "A monoterpenoid that has formula C11H22O2." [] synonym: "6-methoxy-2,6-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(CCCC(C)C=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMLIBBMPASIZBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030967 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:17478 is_a: CHEBI:25409 [Term] id: CHEBI:40989 name: (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:48383 is_a: CHEBI:17478 [Term] id: CHEBI:48530 name: fumagalone def: "A sesquiterpenoid that has formula C16H24O5." [] synonym: "(1R,2S,3S)-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKNNCBXEELDDCU-SUJAAXHWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:458151 "ChEMBL COMPOUND" xref: Patent:FR2872511 "Patent" xref: Beilstein:9500651 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17854 is_a: CHEBI:26658 is_a: CHEBI:17478 [Term] id: CHEBI:48414 name: (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate def: "An enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid." [] synonym: "(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1(R)-2(S)-3(S)-4(S)-3-(4-methoxy-phenyl)-acrylic acid 3-(1,5-dimethyl- hex-1-enyl)-4- formyl-2-methoxy-cyclohexyl ester" RELATED [Patent:] synonym: "C26H36O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1CC[C@@H](OC(=O)\\C=C\\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXWJOQUYPNRPF-JUVJZELASA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" xref: Reaxys:9954516 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:48530 relationship: has_functional_parent CHEBI:48411 relationship: has_functional_parent CHEBI:48541 relationship: has_role CHEBI:48422 is_a: CHEBI:51702 is_a: CHEBI:17478 [Term] id: CHEBI:48411 name: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde def: "A ketoaldehyde that has formula C16H26O3." [] synonym: "(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1(S)-2(S)-3(S)-2-(1,5-Dimethyl-hex-1-enyl)-3-methoxy-4-oxocyclohexanecarbaldehyde" RELATED [Patent:] synonym: "C16H26O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVCJIYXUPZKLBY-ULVLTVHJSA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 relationship: has_functional_parent CHEBI:48530 relationship: has_role CHEBI:48422 is_a: CHEBI:3992 is_a: CHEBI:24960 [Term] id: CHEBI:48413 name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively." [] synonym: "(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C17H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPVUPRFPDITERC-XKOQRQEVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" xref: Reaxys:9925474 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:48530 relationship: has_role CHEBI:48422 is_a: CHEBI:36132 [Term] id: CHEBI:48412 name: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively." [] synonym: "(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoroacetyl)-cyclohexanone" RELATED [Patent:] synonym: "C17H25F3O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUKXQNBCKOXHTO-HRYNPVEISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9941977 "Reaxys Registry Number" xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 relationship: has_role CHEBI:48422 is_a: CHEBI:37143 is_a: CHEBI:36132 [Term] id: CHEBI:48410 name: (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone def: "A sesquiterpenoid that has formula C16H28O3." [] synonym: "(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-4-hydroxymethyl-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C16H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULMJZNJSRRRTLJ-ULVLTVHJSA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 is_a: CHEBI:26658 relationship: has_functional_parent CHEBI:48530 relationship: has_role CHEBI:48422 [Term] id: CHEBI:48415 name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively." [] synonym: "2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone" RELATED [Patent:] synonym: "(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26F6O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEAITYAVTPYWHR-HRYNPVEISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:12948617 "Reaxys Registry Number" xref: Patent:FR2872511 "Patent" relationship: has_role CHEBI:48422 relationship: has_functional_parent CHEBI:48530 is_a: CHEBI:37143 is_a: CHEBI:36132 [Term] id: CHEBI:48689 name: 3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde def: "An aldehyde that has formula C15H22O." [] synonym: "3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UHFUWRDULSRXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48688 name: 4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde def: "An aldehyde that has formula C15H22O." [] synonym: "4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HPLBAXHYNYHWIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:49104 name: heteroarenecarbaldehyde is_a: CHEBI:17478 [Term] id: CHEBI:38400 name: benzimidazolecarbaldehyde synonym: "benzimidazolecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:22715 is_a: CHEBI:49104 [Term] id: CHEBI:36636 name: 1H-benzimidazole-2-carbaldehyde def: "A benzimidazolecarbaldehyde that has formula C8H6N2O." [] synonym: "1H-benzimidazole-2-carboxaldehyde" RELATED [ChemIDplus:] synonym: "1H-benzimidazole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=DQOSJWYZDQIMGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3314-30-5 "CAS Registry Number" xref: Beilstein:118915 "Beilstein Registry Number" is_a: CHEBI:38400 [Term] id: CHEBI:28238 name: indole-3-carbaldehyde alt_id: CHEBI:24807 alt_id: CHEBI:5909 is_a: CHEBI:49104 is_a: CHEBI:24828 [Term] id: CHEBI:38187 name: pyridinecarbaldehyde synonym: "pyridinecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:49104 [Term] id: CHEBI:28345 name: pyridine-3-carbaldehyde alt_id: CHEBI:26419 alt_id: CHEBI:8664 is_a: CHEBI:38187 [Term] id: CHEBI:17310 name: pyridoxal alt_id: CHEBI:8667 alt_id: CHEBI:26423 alt_id: CHEBI:14976 alt_id: CHEBI:45112 def: "A vitamin B6 that has formula C8H9NO3." [] synonym: "pyridoxaldehyde" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyridoxal" EXACT [KEGG COMPOUND:] synonym: "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" RELATED [PDBeChem:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1c(CO)cnc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:383768 "Beilstein Registry Number" xref: Gmelin:218674 "Gmelin Registry Number" xref: ChEMBL:269111 "ChEMBL COMPOUND" xref: KEGG COMPOUND:66-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C00250 "KEGG COMPOUND" xref: ChemIDplus:66-72-8 "CAS Registry Number" xref: PDBeChem:PXL "PDBeChem" is_a: CHEBI:27306 is_a: CHEBI:38187 is_a: CHEBI:25340 is_a: CHEBI:38182 is_a: CHEBI:38196 [Term] id: CHEBI:17889 name: isopyridoxal alt_id: CHEBI:24919 alt_id: CHEBI:14477 alt_id: CHEBI:6050 def: "A pyridinecarbaldehyde that has formula C8H9NO3." [] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopyridoxal" EXACT [KEGG COMPOUND:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNKXHPULSPWUAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06051 "KEGG COMPOUND" is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:25340 is_a: CHEBI:38187 [Term] id: CHEBI:27824 name: thiamine(1+) aldehyde alt_id: CHEBI:9535 alt_id: CHEBI:26947 def: "A heteroarenecarbaldehyde that has formula C12H15N4OS." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamine aldehyde" RELATED [KEGG COMPOUND:] synonym: "C12H15N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLTKXCQXTWMOIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05856 "KEGG COMPOUND" is_a: CHEBI:49104 is_a: CHEBI:26948 [Term] id: CHEBI:51358 name: aziridine aldehyde def: "Aziridines containing an aldehyde group." [] synonym: "aziridine aldehydes" RELATED [ChEBI:] synonym: "aziridinoaldehydes" RELATED [ChEBI:] is_a: CHEBI:22681 is_a: CHEBI:17478 [Term] id: CHEBI:51359 name: alpha,beta-aziridine aldehyde def: "Aziridines containing an aldehyde group where the nitrogen atom of the aziridine and the aldehyde group are separated by a carbon atom." [] synonym: "alpha,beta-aziridine aldehydes" RELATED [ChEBI:] synonym: "alpha,beta-aziridinoaldehydes" RELATED [ChEBI:] is_a: CHEBI:51358 [Term] id: CHEBI:51360 name: 1-isopropylaziridine-2-carbaldehyde def: "An alpha,beta-aziridine aldehyde that has formula C6H11NO." [] synonym: "1-(propan-2-yl)aziridine-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1-methylethyl)aziridine-2-carbaldehyde" RELATED [IUPAC:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1CN1C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHDNNKQDLVQQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1446349 "Beilstein Registry Number" is_a: CHEBI:51359 [Term] id: CHEBI:51688 name: enal def: "An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "enals" RELATED [ChEBI:] synonym: "C3HOR3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\[*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:17478 is_a: CHEBI:51718 [Term] id: CHEBI:22144 name: abscisic aldehyde def: "An apo carotenoid sesquiterpenoid that has formula C15H20O3." [] synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2053284 "Beilstein Registry Number" is_a: CHEBI:36758 is_a: CHEBI:51688 [Term] id: CHEBI:31157 name: (+)-abscisic aldehyde def: "An abscisic aldehyde that has formula C15H20O3." [] synonym: "Abscisic aldehyde" RELATED [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "abscisic aldehyde" RELATED [UniProt:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13455 "KEGG COMPOUND" xref: Beilstein:2506041 "Beilstein Registry Number" is_a: CHEBI:22144 relationship: is_enantiomer_of CHEBI:49187 [Term] id: CHEBI:49187 name: (-)-abscisic aldehyde def: "An abscisic aldehyde that has formula C15H20O3." [] synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-GJJOHELOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2506039 "Beilstein Registry Number" is_a: CHEBI:22144 relationship: is_enantiomer_of CHEBI:31157 [Term] id: CHEBI:24012 name: farnesal def: "A farnesane sesquiterpenoid that has formula C15H24O." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "farnesal" EXACT [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1784234 "Gmelin Registry Number" xref: ChemIDplus:19317-11-4 "CAS Registry Number" xref: Beilstein:1723427 "Beilstein Registry Number" is_a: CHEBI:36757 is_a: CHEBI:51688 [Term] id: CHEBI:15894 name: (2-trans,6-trans)-farnesal alt_id: CHEBI:1285 alt_id: CHEBI:11486 alt_id: CHEBI:19787 def: "A farnesal that has formula C15H24O." [] synonym: "trans-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-farnesal" RELATED [UniProt:] synonym: "(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "trans,trans-2,6-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "E,E-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal" RELATED [IUPAC:] synonym: "2-trans,6-trans-Farnesal" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723428 "Beilstein Registry Number" xref: NIST Chemistry WebBook:502-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C03461 "KEGG COMPOUND" xref: ChemIDplus:502-67-0 "CAS Registry Number" is_a: CHEBI:24012 [Term] id: CHEBI:35968 name: (2-cis,6-trans)-farnesal def: "A farnesal that has formula C15H24O." [] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-PVMFERMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907073 "Beilstein Registry Number" is_a: CHEBI:24012 [Term] id: CHEBI:7610 name: (2E,6Z)-nona-2,6-dienal def: "An enal that has formula C9H14O." [] synonym: "(E,Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "cucumber aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6Z)-nona-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "Nona-2,6-dienal" RELATED [KEGG COMPOUND:] synonym: "violet leaf aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "trans-2,cis-6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Nonadienal, (2E,6Z)-" RELATED [KEGG COMPOUND:] synonym: "(2E,6Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "C9H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CC\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08499 "KEGG COMPOUND" xref: KEGG COMPOUND:557-48-2 "CAS Registry Number" xref: Beilstein:1720979 "Beilstein Registry Number" xref: NIST Chemistry WebBook:557-48-2 "CAS Registry Number" xref: ChemIDplus:557-48-2 "CAS Registry Number" xref: ChemIDplus:1720980 "Beilstein Registry Number" is_a: CHEBI:51688 [Term] id: CHEBI:24551 name: hexadienal is_a: CHEBI:51688 [Term] id: CHEBI:17546 name: (2Z)-5-isopropyl-2-methylhexa-2,5-dienal alt_id: CHEBI:452 alt_id: CHEBI:11080 alt_id: CHEBI:18813 def: "A hexadienal that has formula C10H16O." [] synonym: "(2Z)-2,6-dimethyl-5-methylidenehept-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)C\\C=C(\\C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDMDLRXLBMMBSU-UITAMQMPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102020001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04435 "KEGG COMPOUND" xref: KEGG COMPOUND:112164-19-9 "CAS Registry Number" xref: ChEBI:c0680 "UM-BBD compID" is_a: CHEBI:24551 [Term] id: CHEBI:27049 name: trans-2-methyl-5-isopropylhexa-2,5-dienal is_a: CHEBI:24551 [Term] id: CHEBI:15035 name: retinal def: "An enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2055098 "Reaxys Registry Number" is_a: CHEBI:26534 is_a: CHEBI:51688 [Term] id: CHEBI:17898 name: all-trans-retinal alt_id: CHEBI:12776 alt_id: CHEBI:8814 alt_id: CHEBI:22348 def: "A retinal that has formula C20H28O." [] synonym: "all-trans-retinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "retinaldehyde" RELATED [ChemIDplus:] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinal" EXACT [KEGG COMPOUND:] synonym: "all-trans-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "Retinal" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinene" RELATED [KEGG COMPOUND:] synonym: "Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "Retinene" RELATED [KEGG COMPOUND:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116-31-4 "CAS Registry Number" xref: ChEMBL:227941 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090002 "LIPID MAPS instance" xref: CiteXplore:15686550 "PubMed citation" xref: Wikipedia:Retinal "Wikipedia" xref: KEGG COMPOUND:C00376 "KEGG COMPOUND" xref: KEGG COMPOUND:116-31-4 "CAS Registry Number" xref: NIST Chemistry WebBook:116-31-4 "CAS Registry Number" is_a: CHEBI:15035 [Term] id: CHEBI:12777 name: vitamin A relationship: has_role CHEBI:24020 relationship: has_part CHEBI:17336 relationship: has_part CHEBI:17898 is_a: CHEBI:24913 [Term] id: CHEBI:52228 name: (3R)-all-trans-3-hydroxyretinal def: "A retinoid that has formula C20H28O2." [] synonym: "(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [ChEBI:] synonym: "(3R)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [LIPID MAPS:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-ZCEAMUHZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4696111 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" xref: LIPID MAPS:LMPR01090049 "LIPID MAPS instance" is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:17898 [Term] id: CHEBI:52229 name: (3S)-all-trans-3-hydroxyretinal def: "A retinoid that has formula C20H28O2." [] synonym: "(3S)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(S)-all-trans-3-hydroxyretinal" RELATED [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-IRVDFSNZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:527120 "ChEMBL COMPOUND" is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:17898 [Term] id: CHEBI:16066 name: 11-cis-retinal alt_id: CHEBI:11311 alt_id: CHEBI:19119 alt_id: CHEBI:727 def: "A retinal that has formula C20H28O." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinene" RELATED [ChEBI:] synonym: "11-cis-vitamin A aldehyde" RELATED [ChEBI:] synonym: "11-cis-retinal" EXACT [ChEBI:] synonym: "11-cis-Retinal" EXACT [KEGG COMPOUND:] synonym: "11-cis-Retinene" RELATED [KEGG COMPOUND:] synonym: "11-cis-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-IOUUIBBYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:804557 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090003 "LIPID MAPS instance" xref: KEGG COMPOUND:C02110 "KEGG COMPOUND" is_a: CHEBI:15035 [Term] id: CHEBI:52227 name: (3S)-11-cis-3-hydroxyretinal def: "A retinoid that has formula C20H28O2." [] synonym: "(2E,4Z,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-11-cis-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-GQSKFBJNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:16066 [Term] id: CHEBI:45487 name: 13-cis-retinal def: "A retinal that has formula C20H28O." [] synonym: "(13cis)-retinal" RELATED [ChEBI:] synonym: "RETINAL" RELATED [PDBeChem:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "13-cis-retinaldehyde" RELATED [ChemIDplus:] synonym: "13-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-HWCYFHEPSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RET "PDBeChem" xref: ChemIDplus:472-86-6 "CAS Registry Number" xref: Beilstein:1914182 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01090018 "LIPID MAPS instance" xref: ChEMBL:1103014 "ChEMBL COMPOUND" is_a: CHEBI:15035 [Term] id: CHEBI:17457 name: 14'-apo-beta-carotenal alt_id: CHEBI:19150 alt_id: CHEBI:11324 alt_id: CHEBI:753 def: "A carotenal that has formula C22H30O." [] synonym: "beta-apo-14'-carotenal" RELATED [ChemIDplus:] synonym: "14'-apo-beta-caroten-14'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "14'-apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "14'-apo-beta-carotenal" EXACT [ChEBI:] synonym: "14'-apo-beta-Carotenal" EXACT [KEGG COMPOUND:] synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGISIFNAHMKVQR-SSRYJDFZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2056663 "Beilstein Registry Number" xref: ChemIDplus:6985-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C06734 "KEGG COMPOUND" is_a: CHEBI:51688 is_a: CHEBI:23041 [Term] id: CHEBI:48713 name: 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde def: "An enal that has formula C11H16O." [] synonym: "methylencamphoraldehyde" RELATED [Patent:] synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=C)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCZADWGNQITWFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_functional_parent CHEBI:15368 relationship: has_functional_parent CHEBI:48697 relationship: has_parent_hydride CHEBI:49155 is_a: CHEBI:51688 [Term] id: CHEBI:15825 name: 3-methylbut-2-enal alt_id: CHEBI:1594 alt_id: CHEBI:11852 def: "An enal that has formula C5H8O." [] synonym: "beta,beta-Dimethylacrolein" RELATED [NIST Chemistry WebBook:] synonym: "3,3-Dimethylacrolein" RELATED [ChemIDplus:] synonym: "Senecialdehyde" RELATED [ChemIDplus:] synonym: "beta-Methylcrotonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3-Methylcrotonaldehyde" RELATED [ChEBI:] synonym: "3-methylbut-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-2-butenal" RELATED [ChemIDplus:] synonym: "Senecioaldehyde" RELATED [ChemIDplus:] synonym: "Prenal" RELATED [KEGG COMPOUND:] synonym: "3-Methylbut-2-enal" EXACT [KEGG COMPOUND:] synonym: "3,3-Dimethyl-acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:107-86-8 "CAS Registry Number" xref: ChEMBL:546201 "ChEMBL COMPOUND" xref: ChemIDplus:107-86-8 "CAS Registry Number" xref: Beilstein:1734740 "Beilstein Registry Number" xref: KEGG COMPOUND:107-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07330 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37127 is_a: CHEBI:51688 [Term] id: CHEBI:32585 name: 4-hydroxynon-2-enal def: "A hydroxyaldehyde that has formula C9H16O2." [] synonym: "4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2,3-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxynonenal" RELATED [ChemIDplus:] synonym: "C9H16O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=CC=O)C(O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29343-52-0 "CAS Registry Number" is_a: CHEBI:50413 is_a: CHEBI:51688 [Term] id: CHEBI:58968 name: (E)-4-hydroxynon-2-enal def: "The E (trans) stereoisomer of 4-hydroxynon-2-enal." [] synonym: "HNE" RELATED [ChEBI:] synonym: "(2E)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-Hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "(E)-4-hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2,3-trans-nonenal" RELATED [ChemIDplus:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-FNORWQNLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18286-49-2 "CAS Registry Number" xref: ChEMBL:546783 "ChEMBL COMPOUND" xref: CiteXplore:16603628 "PubMed citation" xref: ChEBI:LMFA06000051 "LIPID MAPS instance" is_a: CHEBI:32585 [Term] id: CHEBI:43219 name: (2E,4R)-4-hydroxynon-2-enal def: "The R stereoisomer of (E)-4-hydroxynon-2-enal." [] synonym: "(2E,4R)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4R)-4-HYDROXYNON-2-ENAL" EXACT [PDBeChem:] synonym: "R-HNE" RELATED [ChEBI:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\[C@H](O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-VPIOIWJLSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:HNE "PDBeChem" xref: Beilstein:4660015 "Beilstein Registry Number" xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:58968 relationship: is_enantiomer_of CHEBI:58967 [Term] id: CHEBI:58967 name: (2E,4S)-4-hydroxynon-2-enal def: "The S stereoisomer of (E)-4-hydroxynon-2-enal." [] synonym: "S-HNE" RELATED [ChEBI:] synonym: "(2E,4S)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\[C@@H](O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-IWGCBNPKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:58968 relationship: is_enantiomer_of CHEBI:43219 [Term] id: CHEBI:17585 name: trans-hexadec-2-enal alt_id: CHEBI:19791 alt_id: CHEBI:1288 alt_id: CHEBI:11490 def: "A hexadecenal that has formula C16H30O." [] synonym: "(2E)-hexadec-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-hexadecenal" RELATED [ChEBI:] synonym: "2-trans-Hexadecenal" RELATED [KEGG COMPOUND:] synonym: "C16H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=KLJFYXOVGVXZKT-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA06000089 "LIPID MAPS instance" xref: KEGG COMPOUND:C02788 "KEGG COMPOUND" is_a: CHEBI:51688 is_a: CHEBI:24547 [Term] id: CHEBI:15368 name: acrolein alt_id: CHEBI:13720 alt_id: CHEBI:22214 alt_id: CHEBI:2434 def: "An enal that has formula C3H4O." [] synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrolein" EXACT [KEGG COMPOUND:] synonym: "Acrylic aldehyde" RELATED [KEGG COMPOUND:] synonym: "Propenal" RELATED [KEGG COMPOUND:] synonym: "Acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:135895 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01471 "KEGG COMPOUND" xref: KEGG COMPOUND:107-02-8 "CAS Registry Number" is_a: CHEBI:51688 [Term] id: CHEBI:23245 name: cinnamaldehydes is_a: CHEBI:51688 [Term] id: CHEBI:28323 name: Caffeic aldehyde alt_id: CHEBI:22981 alt_id: CHEBI:3294 is_a: CHEBI:23245 [Term] id: CHEBI:16731 name: cinnamaldehyde alt_id: CHEBI:23244 alt_id: CHEBI:181858 alt_id: CHEBI:3709 alt_id: CHEBI:13994 def: "The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes." [] synonym: "(E)-3-Phenylpropenal" RELATED [ChemIDplus:] synonym: "trans-Cinnamic aldehyde" RELATED [ChemIDplus:] synonym: "(3E)-3-phenylprop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-Phenyl-2-propenal" RELATED [ChemIDplus:] synonym: "3-phenylacrylaldehyde" RELATED [ChEBI:] synonym: "(E)-Cinnamaldehyde" RELATED [ChemIDplus:] synonym: "(E)-Cinnamic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-Phenyl-propenal" RELATED [ChEMBL:] synonym: "(E)-phenylvinyl aldehyde" RELATED [ChEMBL:] synonym: "Cinnamaldehyde" EXACT [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21394803 "PubMed citation" xref: CiteXplore:20955755 "PubMed citation" xref: CiteXplore:21708228 "PubMed citation" xref: Wikipedia:Cinnamaldehyde "Wikipedia" xref: CiteXplore:21466812 "PubMed citation" xref: NIST Chemistry WebBook:14371-10-9 "CAS Registry Number" xref: CiteXplore:19845671 "PubMed citation" xref: Reaxys:1071571 "Reaxys Registry Number" xref: CiteXplore:21388814 "PubMed citation" xref: ChemIDplus:14371-10-9 "CAS Registry Number" xref: ChemIDplus:1071571 "Beilstein Registry Number" xref: CiteXplore:20431333 "PubMed citation" xref: CiteXplore:17662960 "PubMed citation" xref: CiteXplore:21517069 "PubMed citation" xref: CiteXplore:21266172 "PubMed citation" xref: CiteXplore:21767279 "PubMed citation" xref: CiteXplore:18218683 "PubMed citation" xref: CiteXplore:11975643 "PubMed citation" xref: CiteXplore:17140783 "PubMed citation" xref: CiteXplore:21788726 "PubMed citation" xref: CiteXplore:21469739 "PubMed citation" xref: CiteXplore:21603596 "PubMed citation" xref: KEGG COMPOUND:C00903 "KEGG COMPOUND" relationship: has_role CHEBI:35526 relationship: has_role CHEBI:62871 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35617 is_a: CHEBI:23245 [Term] id: CHEBI:27952 name: p-Methoxycinnamaldehyde alt_id: CHEBI:25827 alt_id: CHEBI:10629 is_a: CHEBI:23245 [Term] id: CHEBI:55365 name: alpha-hexylcinnamaldehyde def: "The alpha-hexylated derivative of cinnamaldehyde." [] synonym: "2-(Phenylmethylene)octanal" RELATED [ChemIDplus:] synonym: "alpha-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:] synonym: "Hexyl cinnamic aldehyde" RELATED [ChemIDplus:] synonym: "alpha-hexylcinnamic aldehyde" RELATED [ChEBI:] synonym: "(2E)-2-benzylideneoctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(E)-benzylidene]octanal" RELATED [ChEBI:] synonym: "2-Hexylcinnamaldehyde" RELATED [ChEBI:] synonym: "alpha-Hexylcinnamyl aldehyde" RELATED [ChemIDplus:] synonym: "alpha-Hexylcinnamic aldehyde" RELATED [ChemIDplus:] synonym: "2-Hexyl-3-phenyl-2-propenal" RELATED [ChemIDplus:] synonym: "alpha-n-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:] synonym: "2-Benzylideneoctanal" RELATED [ChemIDplus:] synonym: "alpha-Hexylcinnamaldehyde" EXACT [ChemIDplus:] synonym: "C15H20O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C(C=O)=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUUHFMWKWLOQMM-NTCAYCPXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101-86-0 "CAS Registry Number" xref: CiteXplore:16456532 "PubMed citation" xref: Beilstein:2502968 "Beilstein Registry Number" xref: ChEMBL:973129 "ChEMBL COMPOUND" is_a: CHEBI:23245 [Term] id: CHEBI:23317 name: citrals is_a: CHEBI:51688 is_a: CHEBI:25409 [Term] id: CHEBI:23316 name: citral def: "An enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7." [] synonym: "3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,trans-Citral" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-2,6-octadienal" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21510187 "PubMed citation" xref: CiteXplore:21525620 "PubMed citation" xref: CiteXplore:20303242 "PubMed citation" xref: Wikipedia:Citral "Wikipedia" xref: NIST Chemistry WebBook:5392-40-5 "CAS Registry Number" xref: CiteXplore:21366054 "PubMed citation" xref: ChemIDplus:1721871 "Beilstein Registry Number" xref: Reaxys:970018 "Reaxys Registry Number" xref: CiteXplore:21713095 "PubMed citation" xref: CiteXplore:21174108 "PubMed citation" xref: CiteXplore:21826789 "PubMed citation" xref: CiteXplore:21517071 "PubMed citation" xref: CiteXplore:21209212 "PubMed citation" xref: CiteXplore:21316719 "PubMed citation" xref: CiteXplore:21782918 "PubMed citation" xref: CiteXplore:21596542 "PubMed citation" is_a: CHEBI:23317 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:48318 relationship: has_role CHEBI:24852 relationship: has_role CHEBI:62872 [Term] id: CHEBI:16980 name: geranial alt_id: CHEBI:24218 alt_id: CHEBI:14296 alt_id: CHEBI:5327 def: "A citral that has formula C10H16O." [] synonym: "(2E)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "Geranial" EXACT [KEGG COMPOUND:] synonym: "trans-Citral" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:711897 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102010003 "LIPID MAPS instance" xref: KEGG COMPOUND:5392-40-5 "CAS Registry Number" xref: KEGG COMPOUND:141-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C01499 "KEGG COMPOUND" is_a: CHEBI:23317 [Term] id: CHEBI:29020 name: neral alt_id: CHEBI:25502 alt_id: CHEBI:10483 def: "A citral that has formula C10H16O." [] synonym: "(2Z)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-citral" RELATED [ChEBI:] synonym: "cis-Citral" RELATED [KEGG COMPOUND:] synonym: "Neral" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-YFHOEESVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102010006 "LIPID MAPS instance" xref: KEGG COMPOUND:C09847 "KEGG COMPOUND" xref: KEGG COMPOUND:106-26-3 "CAS Registry Number" is_a: CHEBI:23317 [Term] id: CHEBI:16547 name: coniferyl aldehyde alt_id: CHEBI:3859 alt_id: CHEBI:23372 alt_id: CHEBI:14018 def: "An enal that has formula C10H10O3." [] synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [KEGG COMPOUND:] synonym: "Ferulaldehyde" RELATED [KEGG COMPOUND:] synonym: "Coniferaldehyde" RELATED [KEGG COMPOUND:] synonym: "Coniferyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [ChEBI:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=DKZBBWMURDFHNE-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:491921 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02666 "KEGG COMPOUND" xref: KEGG COMPOUND:458-36-6 "CAS Registry Number" is_a: CHEBI:51688 [Term] id: CHEBI:27949 name: sinapoyl aldehyde alt_id: CHEBI:9153 alt_id: CHEBI:26684 def: "An enal that has formula C11H12O4." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [ChEBI:] synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [ChemIDplus:] synonym: "sinapyl aldehyde" RELATED [ChemIDplus:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapaldehyde" RELATED [KEGG COMPOUND:] synonym: "Sinapoyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDICDSOGTRCHMG-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:475097 "ChEMBL COMPOUND" xref: ChemIDplus:4206-58-0 "CAS Registry Number" xref: Beilstein:2215799 "Beilstein Registry Number" xref: KEGG COMPOUND:C05610 "KEGG COMPOUND" xref: KEGG COMPOUND:4206-58-0 "CAS Registry Number" is_a: CHEBI:51688 [Term] id: CHEBI:32304 name: 2-cis,4-trans-xanthoxin def: "An apo carotenoid sesquiterpenoid that has formula C15H22O3." [] synonym: "2-cis,4-trans-Xanthoxin" EXACT [KEGG COMPOUND:] synonym: "Xanthoxin" RELATED [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTALKMXOHWQNIA-TVBSHJCBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13453 "KEGG COMPOUND" xref: KEGG COMPOUND:26932-58-1 "CAS Registry Number" is_a: CHEBI:36758 relationship: has_role CHEBI:35219 is_a: CHEBI:51688 [Term] id: CHEBI:51921 name: heptadienal is_a: CHEBI:51688 [Term] id: CHEBI:1283 name: (E,E)-2-methyl-6-oxohepta-2,4-dienal def: "A heptadienal that has formula C8H10O2." [] synonym: "2-Methyl-6-oxohepta-2,4-dienal" RELATED [KEGG COMPOUND:] synonym: "(2E,4E)-2-methyl-6-oxohepta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDZCRHSDRBSPBW-HJIKTHEYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11480 "KEGG COMPOUND" xref: Beilstein:4953271 "Beilstein Registry Number" is_a: CHEBI:51921 [Term] id: CHEBI:51922 name: (E,E)-7-hydroxy-6-methylhepta-3,5-dienal def: "A heptadienal that has formula C8H12O2." [] synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-6-methylhepta-3,5-dienal" RELATED [IUBMB:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHCEGTLUXZRX-YNRRLODASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51921 [Term] id: CHEBI:53153 name: 10'-apo-beta-carotenal def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position." [] synonym: "10'-apo-beta-caroten-10'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "10'-Apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "C27H36O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=PJEHRCCPERVGEC-FLHUAPOTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11278918 "PubMed citation" xref: ChemIDplus:640-49-3 "CAS Registry Number" xref: Beilstein:2004771 "Beilstein Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:53183 [Term] id: CHEBI:53154 name: 8'-apo-beta,psi-caroten-8'-al def: "An apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position." [] synonym: "all-trans-beta-Apo-8'-carotenal" RELATED [ChemIDplus:] synonym: "8'-apo-beta-carotenal" RELATED [UniProt:] synonym: "beta-Apocarotenal" RELATED [ChemIDplus:] synonym: "beta-apo-Carotenal" RELATED [ChemIDplus:] synonym: "C.I. Food Orange 6" RELATED [ChemIDplus:] synonym: "8'Apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "Apocarotenal" RELATED [ChemIDplus:] synonym: "C Orange 16" RELATED [ChemIDplus:] synonym: "8'-Apo-beta-carotenal" RELATED [ChemIDplus:] synonym: "8'-Apo-beta-caroten-8'-al" RELATED [ChemIDplus:] synonym: "Food orange 6" RELATED [ChemIDplus:] synonym: "8'-apo-beta,psi-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Apo-8'-carotenal (C30)" RELATED [ChemIDplus:] synonym: "C30H40O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMMVLFMMAQXHZ-DOKBYWHISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2064131 "Beilstein Registry Number" xref: ChemIDplus:1107-26-2 "CAS Registry Number" xref: CiteXplore:15686550 "PubMed citation" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:36783 [Term] id: CHEBI:53157 name: 4'-apo-beta-carotenal def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." [] synonym: "4'-apo-beta,psi-caroten-4'-al" RELATED [ChEBI:] synonym: "4'-apo-beta-caroten-4'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-apo-4'-carotenal" RELATED [ChEBI:] synonym: "C35H46O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=FTQSFEZUHZHOAT-BRZOAGJPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17493127 "PubMed citation" xref: CiteXplore:18812228 "PubMed citation" xref: Beilstein:2023269 "Beilstein Registry Number" xref: CiteXplore:21749649 "PubMed citation" xref: CiteXplore:18627463 "PubMed citation" xref: CiteXplore:15686550 "PubMed citation" xref: CiteXplore:17610084 "PubMed citation" xref: MetaCyc:CPD-12935 "MetaCyc" is_a: CHEBI:51688 is_a: CHEBI:53185 [Term] id: CHEBI:53159 name: (3R)-3-hydroxy-8'-apo-beta-carotenal def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H40O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVPAEFHIEZLSLZ-QCPGYTKSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2309631 "Beilstein Registry Number" xref: Beilstein:7888297 "Beilstein Registry Number" is_a: CHEBI:51688 is_a: CHEBI:36783 [Term] id: CHEBI:53160 name: 12'-apo-beta-carotenal def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." [] synonym: "12'-apo-beta-caroten-12'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=BQTOMHXDSCUCFR-PHPDKTIJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1889023 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:53184 [Term] id: CHEBI:53161 name: (3R)-3-hydroxy-12'-apo-beta-carotenal def: "An apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(3R)-8'-apo-beta-caroten-12'-al-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAUIQDPAEDELMC-HEZGKBSMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" xref: Beilstein:4787373 "Beilstein Registry Number" is_a: CHEBI:51688 is_a: CHEBI:53184 [Term] id: CHEBI:53219 name: 6'-apo-beta-carotenal def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position." [] synonym: "6'-apo-beta-caroten-6'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFSDNSUFYNCHHL-DVOXXZCQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2604231 "Beilstein Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:53183 is_a: CHEBI:51688 [Term] id: CHEBI:58972 name: (E)-4-oxonon-2-enal def: "(E)-Non-2-enal substituted with an oxo group at C-4." [] synonym: "(2E)-4-oxonon-2-enal" RELATED [ChEBI:] synonym: "4-Oxo-2-nonenal" RELATED [ChemIDplus:] synonym: "ONE" RELATED [ChEBI:] synonym: "C9H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=SEPPVOUBHWNCAW-FNORWQNLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:731366 "ChEMBL COMPOUND" xref: Beilstein:4963551 "Beilstein Registry Number" xref: ChemIDplus:103560-62-9 "CAS Registry Number" xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:51689 [Term] id: CHEBI:41607 name: crotonaldehyde def: "An enal consisting of propene having a formyl group at the 1-position." [] synonym: "(2E)-BUT-2-ENAL" RELATED [PDBeChem:] synonym: "1-formylpropene" RELATED [ChemIDplus:] synonym: "trans-crotonaldehyde" RELATED [ChEBI:] synonym: "crotonal" RELATED [ChemIDplus:] synonym: "crotonic aldehyde" RELATED [ChemIDplus:] synonym: "beta-methylacrolein" RELATED [ChemIDplus:] synonym: "trans-but-2-enal" RELATED [ChEBI:] synonym: "(2E)-but-2-enal" RELATED [PDBeChem:] synonym: "methylpropenal" RELATED [ChemIDplus:] synonym: "trans-2-butenaldehyde" RELATED [ChemIDplus:] synonym: "crotylaldehyde" RELATED [ChemIDplus:] synonym: "aldehyde crotonique" RELATED [ChemIDplus:] synonym: "(2E)-but-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-butenal" RELATED [ChemIDplus:] synonym: "(E)-crotonaldehyde" RELATED [ChEBI:] synonym: "propylene aldehyde" RELATED [ChemIDplus:] synonym: "C4H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20153411 "PubMed citation" xref: CiteXplore:20672270 "PubMed citation" xref: PDBeChem:CRD "PDBeChem" xref: CiteXplore:21238556 "PubMed citation" xref: ChemIDplus:123-73-9 "CAS Registry Number" xref: Reaxys:1209254 "Reaxys Registry Number" xref: CiteXplore:20736172 "PubMed citation" xref: CiteXplore:21306579 "PubMed citation" xref: ChEMBL:731356 "ChEMBL COMPOUND" is_a: CHEBI:51688 [Term] id: CHEBI:61722 name: 2-pentenal def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" [] synonym: "Propylidenacetaldehyd" RELATED [ChEBI:] synonym: "beta-Aethyl-acrolein" RELATED [ChEBI:] synonym: "3-ethylprop-2-enal" RELATED [ChEBI:] synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus:] synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus:] synonym: "3-ethylacrolein" RELATED [ChemIDplus:] synonym: "C5H8O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTCCTIQRPGSLPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1735648 "Reaxys Registry Number" xref: CiteXplore:20736172 "PubMed citation" xref: ChemIDplus:764-39-6 "CAS Registry Number" xref: NIST Chemistry WebBook:764-39-6 "CAS Registry Number" is_a: CHEBI:51688 is_a: CHEBI:61870 [Term] id: CHEBI:19591 name: 2-hexenal def: "A hexenal having the double bond at the 2-position." [] synonym: "hexen-2-al" RELATED [ChEBI:] synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI:] synonym: "3-propyl-acrolein" RELATED [ChEBI:] synonym: "leaf aldehyde" RELATED [ChemIDplus:] synonym: "hexen-2-en-1-al" RELATED [NIST Chemistry WebBook:] synonym: "hexylenic aldehyde" RELATED [ChemIDplus:] synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hexenaldehyde" RELATED [ChEBI:] synonym: "beta-propylacrolein" RELATED [ChemIDplus:] synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus:] synonym: "C6H10O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBDOYVRWFFCFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:505-57-7 "CAS Registry Number" xref: CiteXplore:20736172 "PubMed citation" xref: ChemIDplus:505-57-7 "CAS Registry Number" xref: CiteXplore:20936263 "PubMed citation" xref: Reaxys:1740988 "Reaxys Registry Number" is_a: CHEBI:24578 is_a: CHEBI:51688 [Term] id: CHEBI:28913 name: Leaf aldehyde alt_id: CHEBI:6399 alt_id: CHEBI:18539 is_a: CHEBI:19591 [Term] id: CHEBI:18554 name: (2Z)-hexenal is_a: CHEBI:19591 [Term] id: CHEBI:61724 name: 2-heptenal def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." [] synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "butylacrolein" RELATED [ChemIDplus:] synonym: "3-butylacrolein" RELATED [ChemIDplus:] synonym: "C7H12O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDFKTBCGKNOHPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1745160 "Reaxys Registry Number" xref: LIPID MAPS:LMFA06000019 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2463-63-0 "CAS Registry Number" xref: ChemIDplus:2463-63-0 "CAS Registry Number" xref: CiteXplore:20736172 "PubMed citation" xref: CiteXplore:18875127 "PubMed citation" is_a: CHEBI:61870 is_a: CHEBI:51688 [Term] id: CHEBI:61725 name: 2-octenal def: "An enal consisting of oct-2-ene having an oxo group at the 1-position." [] synonym: "oct-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-octen-1-al" RELATED [ChEBI:] synonym: "octen-2-al" RELATED [ChEBI:] synonym: "oct-2-en-1-al" RELATED [ChEBI:] synonym: "C8H14O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBXEMGDVWVTGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1751699 "Reaxys Registry Number" xref: NIST Chemistry WebBook:2363-89-5 "CAS Registry Number" xref: ChemIDplus:2363-89-5 "CAS Registry Number" xref: LIPID MAPS:LMFA06000029 "LIPID MAPS instance" xref: CiteXplore:20736172 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:61870 [Term] id: CHEBI:61748 name: (E)-2-octenal def: "The (E)-isomer of 2-octenal." [] synonym: "trans-2-Octenal" RELATED [ChemIDplus:] synonym: "trans-octen-2-al" RELATED [ChEBI:] synonym: "trans-2-Octen-1-al" RELATED [ChemIDplus:] synonym: "octene-1-oxide" RELATED [ChEBI:] synonym: "(2E)-oct-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-oct-2-enal" RELATED [ChEBI:] synonym: "2-trans-octenal" RELATED [ChEBI:] synonym: "C8H14O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBXEMGDVWVTGY-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2548-87-0 "CAS Registry Number" xref: CiteXplore:20643751 "PubMed citation" xref: CiteXplore:19323756 "PubMed citation" xref: ChEMBL:546196 "ChEMBL COMPOUND" xref: CiteXplore:20736172 "PubMed citation" xref: ChemIDplus:2548-87-0 "CAS Registry Number" xref: Reaxys:1702427 "Reaxys Registry Number" is_a: CHEBI:61725 [Term] id: CHEBI:61726 name: 2-nonenal def: "An enal consisting of non-2-ene having an oxo group at the 1-position." [] synonym: "2-nonen-1-al" RELATED [ChemIDplus:] synonym: "3-hexyl-acrolein" RELATED [ChEBI:] synonym: "3-hexyl-2-propenal" RELATED [ChemIDplus:] synonym: "alpha-Nonenyl aldehyde" RELATED [ChemIDplus:] synonym: "heptylideneacetaldehyde" RELATED [ChemIDplus:] synonym: "3-hexylacrolein" RELATED [ChemIDplus:] synonym: "beta-hexylacrolein" RELATED [ChemIDplus:] synonym: "non-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BSAIUMLZVGUGKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2463-53-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2463-53-8 "CAS Registry Number" xref: Reaxys:1754308 "Reaxys Registry Number" xref: CiteXplore:20736172 "PubMed citation" xref: LIPID MAPS:LMFA06000041 "LIPID MAPS instance" xref: CiteXplore:18875127 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:61870 [Term] id: CHEBI:61727 name: 2-decenal def: "An enal consisting of dec-2-ene having an oxo group at the 1-position." [] synonym: "2-decenaldehyde" RELATED [ChEBI:] synonym: "dec-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-decen-1-al" RELATED [ChEBI:] synonym: "3-heptyl-acrolein" RELATED [ChEBI:] synonym: "3-heptylacrolein" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMFCJPPRCYDLLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1760551 "Reaxys Registry Number" xref: ChemIDplus:3913-71-1 "CAS Registry Number" xref: LIPID MAPS:LMFA06000053 "LIPID MAPS instance" xref: CiteXplore:20736172 "PubMed citation" xref: CiteXplore:14081933 "PubMed citation" xref: NIST Chemistry WebBook:3913-71-1 "CAS Registry Number" xref: CiteXplore:20164502 "PubMed citation" is_a: CHEBI:51688 is_a: CHEBI:61870 [Term] id: CHEBI:7777 name: ophiobolin A def: "A sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18." [] synonym: "(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al" EXACT IUPAC_NAME [IUPAC:] synonym: "ophiobolin" RELATED [ChemIDplus:] synonym: "(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al" RELATED [ChemIDplus:] synonym: "cochliobolin A" RELATED [ChemIDplus:] synonym: "Ophiobolin A" EXACT [KEGG COMPOUND:] synonym: "cochliobolin" RELATED [ChemIDplus:] synonym: "C25H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWYYLZRWWNBROW-BDZRSQQBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09145 "KEGG COMPOUND" xref: ChemIDplus:4611-05-6 "CAS Registry Number" xref: ChEMBL:561961 "ChEMBL COMPOUND" xref: Beilstein:48792 "Beilstein Registry Number" xref: KEGG COMPOUND:4611-05-6 "CAS Registry Number" xref: LIPID MAPS:LMPR0105050001 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36552 is_a: CHEBI:37948 is_a: CHEBI:51688 is_a: CHEBI:3992 is_a: CHEBI:26878 is_a: CHEBI:26660 [Term] id: CHEBI:63244 name: pentalen-13-al def: "An enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde." [] synonym: "pentalen-13-al" EXACT [UniProt:] synonym: "(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMGZDVPJPOYGL-IKVITTDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17017767 "PubMed citation" is_a: CHEBI:52340 is_a: CHEBI:51688 relationship: has_functional_parent CHEBI:17251 [Term] id: CHEBI:64236 name: (6E)-8-oxogeraniol def: "A monoterpenoid that is geraniol bearing an oxo substituent at position 8." [] synonym: "trans,trans-8-hydroxy-2,6-dimethylocta-2,6-dienal" RELATED [ChEBI:] synonym: "(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-8-hydroxy-2,6-dimethylocta-2,6-dienal" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC\\C=C(/C)C=O)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=FRKZCCBKUZTFCA-TXFIJWAUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2434221 "Reaxys Registry Number" xref: SUBMITTER:CPD-9976 "MetaCyc" is_a: CHEBI:25409 is_a: CHEBI:26244 is_a: CHEBI:51688 [Term] id: CHEBI:64238 name: (6E)-8-hydroxygeranial def: "A monoterpenoid that is geranial bearing a hydroxy substituent at position 8." [] synonym: "(E,E)-8-hydroxy-3,7-dimethylocta-2,6-dienal" RELATED [ChEBI:] synonym: "(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,trans-8-hydroxy-3,7-dimethylocta-2,6-dienal" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CC\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWGQWLNUNSMGM-TXFIJWAUSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9977 "MetaCyc" xref: Reaxys:4370020 "Reaxys Registry Number" is_a: CHEBI:25409 is_a: CHEBI:51688 is_a: CHEBI:26244 [Term] id: CHEBI:64259 name: (6E)-8-oxolinalool def: "A monoterpenoid that is linalool bearing an oxo substituent at position 8." [] synonym: "(E)-8-oxolinalool" RELATED [ChEBI:] synonym: "(6E)-8-oxolinalool" EXACT [UniProt:] synonym: "trans-8-oxolinalool" RELATED [ChEBI:] synonym: "(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C=O)=C/CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=HRVZNWRZLYDLBU-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1928490 "Reaxys Registry Number" xref: SUBMITTER:2295633 "PubMed citation" is_a: CHEBI:25409 is_a: CHEBI:26878 is_a: CHEBI:51688 [Term] id: CHEBI:51718 name: alpha,beta-unsaturated aldehyde def: "An aldehyde of general formula R(1)R(2)C=CR(3)-CH=O or RC#C-CH=O in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated aldehydes" RELATED [ChEBI:] is_a: CHEBI:17478 [Term] id: CHEBI:51720 name: ynal def: "An alpha,beta-unsaturated aldehyde of general formula RC#C-CH=O in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "ynals" RELATED [ChEBI:] synonym: "C3HOR" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C#C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51718 [Term] id: CHEBI:16711 name: 4-hydroxybut-2-ynal alt_id: CHEBI:20373 alt_id: CHEBI:1835 alt_id: CHEBI:11992 def: "A ynal that has formula C4H4O2." [] synonym: "4-hydroxybut-2-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-butynal" RELATED [KEGG COMPOUND:] synonym: "C4H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C#CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAPQYLWHUDXNHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1699178 "Beilstein Registry Number" xref: KEGG COMPOUND:C02648 "KEGG COMPOUND" is_a: CHEBI:51720 [Term] id: CHEBI:27976 name: prop-2-ynal alt_id: CHEBI:19772 alt_id: CHEBI:1271 def: "A ynal that has formula C3H2O." [] synonym: "Propioaldehyde" RELATED [ChemIDplus:] synonym: "prop-2-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "Formylacetylene" RELATED [NIST Chemistry WebBook:] synonym: "Propiolaldehyde" RELATED [ChemIDplus:] synonym: "Propargylaldehyde" RELATED [ChemIDplus:] synonym: "2-Propyn-1-al" RELATED [KEGG COMPOUND:] synonym: "C3H2O" RELATED FORMULA [ChEBI:] synonym: "O=CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O/c1-2-3-4/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJNJLGFTSIAHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098318 "Beilstein Registry Number" xref: ChEMBL:135983 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:624-67-9 "CAS Registry Number" xref: ChemIDplus:624-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C05985 "KEGG COMPOUND" is_a: CHEBI:51720 [Term] id: CHEBI:51779 name: enynal def: "An alpha,beta-unsaturated aldehyde of general formula either R(1)C#C-R(2)C=CR(3)-CH=O or R(1)R(2)C=CR(3)-C#C-CH=O, in which the aldehydic C=O function is conjugated to either the C=C double bond or C#C triple bond at the alpha,beta position." [] synonym: "enynals" RELATED [ChEBI:] is_a: CHEBI:51718 [Term] id: CHEBI:51780 name: hex-2-en-4-ynal def: "An enynal that has formula C6H6O." [] synonym: "hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=CC#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51779 [Term] id: CHEBI:51781 name: (E)-hex-2-en-4-ynal def: "A hex-2-en-4-ynal that has formula C6H6O." [] synonym: "(2E)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2203519 "Beilstein Registry Number" is_a: CHEBI:51780 [Term] id: CHEBI:51782 name: (Z)-hex-2-en-4-ynal def: "A hex-2-en-4-ynal that has formula C6H6O." [] synonym: "(2Z)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C/C#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-PLNGDYQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2203518 "Beilstein Registry Number" is_a: CHEBI:51780 [Term] id: CHEBI:52615 name: zymosterol intermediate 1b def: "An aldehyde that has formula C28H44O2." [] synonym: "(20R)-3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLQSSFNCEUGGJF-BZBPNLPVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17478 relationship: has_functional_parent CHEBI:18252 [Term] id: CHEBI:59768 name: aliphatic aldehyde def: "An aldehyde derived from an aliphatic compound" [] synonym: "aliphatic aldehydes" RELATED [ChEBI:] is_a: CHEBI:17478 [Term] id: CHEBI:35746 name: fatty aldehyde is_a: CHEBI:59768 [Term] id: CHEBI:17935 name: octanal alt_id: CHEBI:659 alt_id: CHEBI:11268 alt_id: CHEBI:25641 def: "A fatty aldehyde that has formula C8H16O." [] synonym: "caprylic aldehyde" RELATED [ChemIDplus:] synonym: "Kaprylaldehyd" RELATED [ChEBI:] synonym: "n-octanal" RELATED [ChemIDplus:] synonym: "Oktylaldehyd" RELATED [ChEBI:] synonym: "caprylaldehyde" RELATED [LIPID MAPS:] synonym: "Octylaldehyd" RELATED [ChEBI:] synonym: "n-octyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octanoic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-caprylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Oktanal" RELATED [ChEBI:] synonym: "aldehyde C-8" RELATED [ChemIDplus:] synonym: "Caprylaldehyd" RELATED [ChEBI:] synonym: "octanaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-octaldehyde" RELATED [ChemIDplus:] synonym: "octanal" EXACT IUPAC_NAME [IUPAC:] synonym: "n-octylal" RELATED [ChemIDplus:] synonym: "C-8 aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1-Octanal" RELATED [KEGG COMPOUND:] synonym: "1-Octylaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Octaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Caprylaldehyde" RELATED [KEGG COMPOUND:] synonym: "octan-1-al" RELATED [ChEBI:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:124-13-0 "CAS Registry Number" xref: Gmelin:101464 "Gmelin Registry Number" xref: LIPID MAPS:LMFA06000028 "LIPID MAPS instance" xref: ChemIDplus:1744086 "Beilstein Registry Number" xref: ChEMBL:120821 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01545 "KEGG COMPOUND" xref: KEGG COMPOUND:124-13-0 "CAS Registry Number" xref: UM-BBD:c0046 "UM-BBD compID" xref: ChemIDplus:124-13-0 "CAS Registry Number" is_a: CHEBI:35746 [Term] id: CHEBI:27836 name: Dodecylaldehyde alt_id: CHEBI:23873 alt_id: CHEBI:4679 is_a: CHEBI:35746 [Term] id: CHEBI:17302 name: pentadecanal alt_id: CHEBI:14746 alt_id: CHEBI:7972 alt_id: CHEBI:25873 def: "A fatty aldehyde that has formula C15H30O." [] synonym: "n-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "1-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "pentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentadecanal" EXACT [KEGG COMPOUND:] synonym: "C15H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2765-11-9 "CAS Registry Number" xref: LIPID MAPS:LMFA06000083 "LIPID MAPS instance" xref: Beilstein:1706171 "Beilstein Registry Number" xref: KEGG COMPOUND:C01948 "KEGG COMPOUND" xref: KEGG COMPOUND:2765-11-9 "CAS Registry Number" xref: ChemIDplus:2765-11-9 "CAS Registry Number" is_a: CHEBI:35746 [Term] id: CHEBI:49190 name: 2-methylpentadecanal def: "A 2-methyl-branched fatty aldehyde that has formula C16H32O." [] synonym: "2-methylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H32O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(C)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AULXFJFWCQVVTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49188 relationship: has_functional_parent CHEBI:17302 [Term] id: CHEBI:17600 name: hexadecanal alt_id: CHEBI:5695 alt_id: CHEBI:24539 alt_id: CHEBI:19159 alt_id: CHEBI:14395 alt_id: CHEBI:14729 def: "A fatty aldehyde that has formula C16H32O." [] synonym: "hexadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "n-hexadecanal" RELATED [NIST Chemistry WebBook:] synonym: "1-hexadecanal" RELATED [NIST Chemistry WebBook:] synonym: "Palmitaldehyde" RELATED [KEGG COMPOUND:] synonym: "Hexadecanal" EXACT [KEGG COMPOUND:] synonym: "16-Hexadecanal" RELATED [KEGG COMPOUND:] synonym: "C16H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1772756 "Beilstein Registry Number" xref: Gmelin:722456 "Gmelin Registry Number" xref: LIPID MAPS:LMFA06000088 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-80-1 "CAS Registry Number" xref: KEGG COMPOUND:629-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C00517 "KEGG COMPOUND" xref: ChemIDplus:629-80-1 "CAS Registry Number" is_a: CHEBI:35746 [Term] id: CHEBI:50626 name: 2-hydroxyhexadecanal def: "A hydroxyaldehyde that has formula C16H32O2." [] synonym: "2-hydroxyhexadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBDVQVDRVGXKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17600 is_a: CHEBI:50413 [Term] id: CHEBI:49188 name: 2-methyl-branched fatty aldehyde synonym: "alpha-methyl fatty aldehydes" RELATED [ChEBI:] synonym: "2-methyl-branched fatty aldehydes" RELATED [ChEBI:] synonym: "alpha-methyl fatty aldehyde" RELATED [ChEBI:] synonym: "2-methyl-branched fatty aldehyde" EXACT [ChEBI:] synonym: "C3H5OR" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(C)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35746 [Term] id: CHEBI:49189 name: pristanal def: "A 2-methyl-branched fatty aldehyde that has formula C19H38O." [] synonym: "2,6,10,14-tetramethylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IZJRIIWUSIGEAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2089300 "Beilstein Registry Number" is_a: CHEBI:49188 [Term] id: CHEBI:31457 name: decanal def: "A fatty aldehyde that has formula C10H20O." [] synonym: "caprinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "decanal" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Decanal" RELATED [KEGG COMPOUND:] synonym: "n-decanal" RELATED [NIST Chemistry WebBook:] synonym: "decanaldehyde" RELATED [ChemIDplus:] synonym: "n-decaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-decyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1-decyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Decanal" EXACT [KEGG COMPOUND:] synonym: "capraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-31-2 "CAS Registry Number" xref: Gmelin:218612 "Gmelin Registry Number" xref: LIPID MAPS:LMFA06000052 "LIPID MAPS instance" xref: KEGG COMPOUND:112-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C12307 "KEGG COMPOUND" xref: NIST Chemistry WebBook:112-31-2 "CAS Registry Number" xref: ChemIDplus:1362530 "Beilstein Registry Number" is_a: CHEBI:35746 [Term] id: CHEBI:61870 name: monounsaturated fatty acid aldehyde def: "Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain." [] synonym: "monounsaturated fatty acid aldehydes" RELATED [ChEBI:] is_a: CHEBI:35746 [Term] id: CHEBI:24578 name: hexenal is_a: CHEBI:61870 [Term] id: CHEBI:20030 name: 3-hexenal is_a: CHEBI:24578 [Term] id: CHEBI:23292 name: cis-3-hexenal is_a: CHEBI:20030 [Term] id: CHEBI:60379 name: alkanal def: "An aldehyde of formula CR3CHO, where at least one R group is not H." [] synonym: "C2HOR3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([*])([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:17478 [Term] id: CHEBI:34334 name: 3-formylsalicylic acid alt_id: CHEBI:20023 def: "A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group." [] synonym: "2-hydroxy-3-formylbenzoic acid" RELATED [ChEBI:] synonym: "3-formyl-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2-hydroxybenzaldehyde" RELATED [ChEBI:] synonym: "3-Formylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxyisophthalaldehydic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(C=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=YOEUNKPREOJHBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:610-04-8 "CAS Registry Number" xref: KEGG COMPOUND:C14096 "KEGG COMPOUND" xref: Reaxys:1102567 "Reaxys Registry Number" xref: ChEBI:c0728 "UM-BBD compID" is_a: CHEBI:17478 is_a: CHEBI:33853 is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:20367 name: 4-formylsalicylic acid alt_id: CHEBI:34404 def: "A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group." [] synonym: "4-formyl-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-3-hydroxybenzaldehyde" RELATED [ChEBI:] synonym: "4-Formylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "4-Formyl-2-hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(C=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JQSSYLDZHAPSJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0703 "UM-BBD compID" xref: Reaxys:1102566 "Reaxys Registry Number" xref: KEGG COMPOUND:C14100 "KEGG COMPOUND" xref: KEGG COMPOUND:51572-88-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:33853 is_a: CHEBI:17478 is_a: CHEBI:25389 [Term] id: CHEBI:61728 name: hydroxypolyether aldehyde def: "An aldehyde in which the carbon alpha to the carbonyl group is part of a hydroxypolyether system." [] synonym: "hydroxypolyether aldehydes" RELATED [ChEBI:] is_a: CHEBI:46792 is_a: CHEBI:17478 [Term] id: CHEBI:44758 name: formylmethyl hexaethylene glycol def: "A hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy." [] synonym: "20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:] synonym: "C14H28O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTLLATPOKUEFSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:P4C "PDBeChem" relationship: has_functional_parent CHEBI:49793 is_a: CHEBI:61728 [Term] id: CHEBI:48697 name: alpha-campholenaldehyde def: "An aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group." [] synonym: "2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde" RELATED [ChemIDplus:] synonym: "alpha-Campholenaldehyde" EXACT [ChemIDplus:] synonym: "(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" RELATED [ChEBI:] synonym: "alpha-campholenic aldehyde" RELATED [ChEBI:] synonym: "2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "campholenic aldehyde" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCGGWYLHSJRFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101541728 "Patent" xref: ChemIDplus:91819-58-8 "CAS Registry Number" xref: Patent:US2010004489 "Patent" xref: Patent:WO02090261 "Patent" xref: Patent:WO2008017184 "Patent" xref: Reaxys:1859709 "Reaxys Registry Number" xref: Patent:CN1660746 "Patent" relationship: has_functional_parent CHEBI:15343 relationship: has_parent_hydride CHEBI:49155 is_a: CHEBI:17478 is_a: CHEBI:33661 [Term] id: CHEBI:49150 name: (R)-alpha-campholenaldehyde def: "An alpha-campholenaldehyde that has formula C10H16O." [] synonym: "(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Campholenal" RELATED [ChemIDplus:] synonym: "(R)-(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)C[C@H]1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCGGWYLHSJRFY-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042103 "Beilstein Registry Number" xref: ChemIDplus:4501-58-0 "CAS Registry Number" is_a: CHEBI:48697 [Term] id: CHEBI:63164 name: prosolanapyrone III def: "A prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde." [] synonym: "4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "prosolanapyrone III" EXACT [UniProt:] synonym: "C18H22O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(OC)cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=KINNIEOBQSTCFI-JHHIBIJLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7216199 "Reaxys Registry Number" xref: CiteXplore:9659400 "PubMed citation" xref: CiteXplore:20486243 "PubMed citation" xref: CiteXplore:18256508 "PubMed citation" is_a: CHEBI:38237 is_a: CHEBI:17478 [Term] id: CHEBI:15624 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid alt_id: CHEBI:10902 alt_id: CHEBI:231 alt_id: CHEBI:18581 def: "A dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration." [] synonym: "4-deoxy-L-erythro-hex-5-ulosuronic acid" RELATED [ChEBI:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT [UniProt:] synonym: "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04471 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:57442 is_a: CHEBI:17478 [Term] id: CHEBI:63465 name: marneral def: "A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer)." [] synonym: "marneral" EXACT [UniProt:] synonym: "3-{(1S,2R,3R)-2,3-dimethyl-6-(propan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl}propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-marneral" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNBRFEUEYRHQBM-OPEBEUCHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10285 "MetaCyc" xref: CiteXplore:18533667 "PubMed citation" xref: CiteXplore:16425307 "PubMed citation" xref: Reaxys:10612097 "Reaxys Registry Number" is_a: CHEBI:36615 is_a: CHEBI:17478 [Term] id: CHEBI:63658 name: 9beta-pimara-7,15-dien-19-al def: "A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde." [] synonym: "(9beta)-pimara-7,15-dien-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carbaldehyde" RELATED [IUPAC:] synonym: "syn-pimara-7,15-dien-19-al" RELATED [ChEBI:] synonym: "9beta-pimara-7,15-dien-19-al" EXACT [UniProt:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLLZQKHFTCHPED-USYVTKNRSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21175892 "PubMed citation" is_a: CHEBI:17478 is_a: CHEBI:49192 [Term] id: CHEBI:64439 name: arugosin A (hydroxy-aldehyde form) def: "A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6." [] synonym: "arugosin A (ring-opened form)" RELATED [ChEBI:] synonym: "2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3-hydroxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O6/c1-14(2)6-7-17-8-9-19(27)22(23(17)29)24(30)21-18(13-26)25(16(5)12-20(21)28)31-11-10-15(3)4/h6,8-10,12-13,27-29H,7,11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWHCHTQFNUBXEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17478 is_a: CHEBI:33853 is_a: CHEBI:22726 is_a: CHEBI:33572 relationship: is_tautomer_of CHEBI:64435 is_a: CHEBI:64440 [Term] id: CHEBI:64688 name: artemisinic aldehyde def: "A sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua." [] synonym: "amporph-4,11-diene-12-al" RELATED [ChEBI:] synonym: "artemisic aldehyde" RELATED [ChEBI:] synonym: "2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-artemisinic aldehyde" RELATED [UniProt:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVAPNGMAOHQQFJ-UNQGMJICSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15678372 "PubMed citation" xref: Reaxys:10007655 "Reaxys Registry Number" xref: MetaCyc:CPD-7557 "MetaCyc" xref: SUBMITTER:18495659 "PubMed citation" is_a: CHEBI:26658 is_a: CHEBI:36785 is_a: CHEBI:17478 [Term] id: CHEBI:64691 name: (11R)-dihydroartemisinic aldehyde def: "A sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua." [] synonym: "(11R)-dihydroartemisic aldehyde" RELATED [ChEBI:] synonym: "dihydroartemisinyl aldehyde" RELATED [ChEBI:] synonym: "dihydroartemisinic aldehyde" RELATED [MetaCyc:] synonym: "(11R)-dihydroartemisinic aldehyde" EXACT [UniProt:] synonym: "(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSZJFEZXYOAT-QTVXIADOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7250116 "Reaxys Registry Number" xref: CiteXplore:21388533 "PubMed citation" xref: Patent:EP2204449 "Patent" xref: Patent:CN101454453 "Patent" xref: MetaCyc:CPD-7558 "MetaCyc" xref: SUBMITTER:15678372 "PubMed citation" xref: Patent:US2011162097 "Patent" xref: Patent:WO2010012074 "Patent" xref: SUBMITTER:18495659 "PubMed citation" xref: Patent:US2009265804 "Patent" xref: CiteXplore:17628838 "PubMed citation" xref: CiteXplore:20486073 "PubMed citation" xref: Patent:WO2007112596 "Patent" is_a: CHEBI:26658 relationship: has_functional_parent CHEBI:64688 is_a: CHEBI:17478 [Term] id: CHEBI:65041 name: dihydrochanoclavine-I aldehyde def: "An ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer)." [] synonym: "2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/t10?,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZMIVISXXWRICN-SKNXHYNKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23943 relationship: is_conjugate_base_of CHEBI:65032 is_a: CHEBI:26979 is_a: CHEBI:17478 [Term] id: CHEBI:28452 name: 3-chloroacrylaldehyde alt_id: CHEBI:19983 alt_id: CHEBI:1473 is_a: CHEBI:36683 is_a: CHEBI:17478 [Term] id: CHEBI:27852 name: 3,4-dihydroxymandelaldehyde alt_id: CHEBI:19883 alt_id: CHEBI:1382 def: "An aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions" [] synonym: "alpha,3,4-trihydroxybenzeneacetaldehyde" RELATED [MetaCyc:] synonym: "3,4-dihydroxyphenylglycolic aldehyde" RELATED [ChEBI:] synonym: "alpha,3,4-trihydroxyphenylacetaldehyde" RELATED [ChEBI:] synonym: "3,4-dihydroxymandelaldehyde" EXACT [UniProt:] synonym: "3,4-Dihydroxyphenylglycolaldehyde" RELATED [ChemIDplus:] synonym: "DOPEGAL" RELATED [MetaCyc:] synonym: "DHMAL" RELATED [MetaCyc:] synonym: "3,4-dihydroxymandelic aldehyde" RELATED [MetaCyc:] synonym: "DHPGALD" RELATED [MetaCyc:] synonym: "C8H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8813375 "PubMed citation" xref: MetaCyc:DIHYDROXYPHENYLGLYCOLALDEHYDE "MetaCyc" xref: CiteXplore:9237550 "PubMed citation" xref: CiteXplore:9878889 "PubMed citation" xref: CiteXplore:11532332 "PubMed citation" xref: CiteXplore:18783367 "PubMed citation" xref: ChemIDplus:13023-73-9 "CAS Registry Number" xref: CiteXplore:9518674 "PubMed citation" xref: CiteXplore:12729575 "PubMed citation" xref: CiteXplore:10424772 "PubMed citation" xref: Reaxys:2092210 "Reaxys Registry Number" xref: CiteXplore:14697885 "PubMed citation" xref: KEGG COMPOUND:C05577 "KEGG COMPOUND" is_a: CHEBI:33566 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50910 is_a: CHEBI:17478 [Term] id: CHEBI:28353 name: 4-Hydroxycinnamyl aldehyde alt_id: CHEBI:20407 alt_id: CHEBI:1863 is_a: CHEBI:17478 [Term] id: CHEBI:17998 name: 4-methylpentanal alt_id: CHEBI:12028 alt_id: CHEBI:44083 alt_id: CHEBI:1901 alt_id: CHEBI:20449 def: "An aldehyde that has formula C6H12O." [] synonym: "4-methylpentanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methyl valeraldehyde" RELATED [ChemIDplus:] synonym: "Isocaproaldehyde" RELATED [KEGG COMPOUND:] synonym: "Isohexanal" RELATED [KEGG COMPOUND:] synonym: "4-Methylpentanal" EXACT [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1119-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C02373 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:15343 name: acetaldehyde alt_id: CHEBI:40533 alt_id: CHEBI:22158 alt_id: CHEBI:13703 alt_id: CHEBI:2383 def: "The aldehyde formed from acetic acid by reduction of the carboxy group." [] synonym: "Acetaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "Azetaldehyd" RELATED [ChEBI:] synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "acetic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "ACETALDEHYDE" EXACT [PDBeChem:] synonym: "acetaldehydes" RELATED [ChEBI:] synonym: "Ethanal" RELATED [KEGG COMPOUND:] synonym: "Acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O/c1-2-3/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:779 "Gmelin Registry Number" xref: CiteXplore:15239123 "PubMed citation" xref: CiteXplore:6036728 "PubMed citation" xref: CiteXplore:18001279 "PubMed citation" xref: CiteXplore:5526694 "PubMed citation" xref: Beilstein:505984 "Beilstein Registry Number" xref: ChEMBL:385804 "ChEMBL COMPOUND" xref: ChemIDplus:75-07-0 "CAS Registry Number" xref: CiteXplore:2233695 "PubMed citation" xref: HMDB:HMDB00990 "HMDB" xref: CiteXplore:4239189 "PubMed citation" xref: Reaxys:505984 "Reaxys Registry Number" xref: Wikipedia:Acetaldehyde "Wikipedia" xref: PDBeChem:ACU "PDBeChem" xref: NIST Chemistry WebBook:75-07-0 "CAS Registry Number" xref: UM-BBD:c0160 "UM-BBD compID" xref: KEGG COMPOUND:C00084 "KEGG COMPOUND" xref: KEGG COMPOUND:75-07-0 "CAS Registry Number" is_a: CHEBI:17478 [Term] id: CHEBI:38535 name: acetaldehyde hydrazone def: "A hydrazone that has formula C2H6N2." [] synonym: "CH3-CH=N-NH2" RELATED [IUPAC:] synonym: "ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "acetaldehyde hydrazone" EXACT [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=NN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:906726 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:38532 [Term] id: CHEBI:38536 name: acetaldehyde (E)-hydrazone def: "An acetaldehyde hydrazone that has formula C2H6N2." [] synonym: "(1E)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1E)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N/N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2202979 "Beilstein Registry Number" is_a: CHEBI:38535 [Term] id: CHEBI:38538 name: acetaldehyde (Z)-hydrazone def: "An acetaldehyde hydrazone that has formula C2H6N2." [] synonym: "(1Z)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1Z)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N\\N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-RQOWECAXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3080092 "Beilstein Registry Number" is_a: CHEBI:38535 [Term] id: CHEBI:48814 name: trichloroacetaldehyde alt_id: CHEBI:48812 alt_id: CHEBI:34621 def: "An organochlorine compound that has formula C2HCl3O." [] synonym: "TRI-CHLORO-ACETALDEHYDE" RELATED [PDBeChem:] synonym: "Chloral" RELATED [KEGG COMPOUND:] synonym: "2,2,2-trichloroethanal" RELATED [NIST Chemistry WebBook:] synonym: "trichloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Trichloroacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:135891 "ChEMBL COMPOUND" xref: PDBeChem:CLX "PDBeChem" xref: ChemIDplus:75-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C14866 "KEGG COMPOUND" xref: KEGG COMPOUND:75-87-6 "CAS Registry Number" xref: Beilstein:506422 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-87-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:36683 [Term] id: CHEBI:14272 name: fluoroacetaldehyde def: "An organofluorine compound that has formula C2H3FO." [] synonym: "fluoroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3FO" RELATED FORMULA [ChemIDplus:] synonym: "FCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYDWYJJLVYDJLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1544-46-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:37143 [Term] id: CHEBI:60542 name: benzylpenilloaldehyde def: "Degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde." [] synonym: "penilloaldehyde" RELATED [ChEBI:] synonym: "N-(2-oxoethyl)-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzylpenicilloaldehyde" RELATED [ChEBI:] synonym: "phenylacetylaminoacetaldehyde" RELATED [ChEBI:] synonym: "G-penilloaldehyde" RELATED [ChEBI:] synonym: "phenyl-acetic acid-(2-oxo-ethylamide)" RELATED [ChEBI:] synonym: "G-penicilloaldehyde" RELATED [ChEBI:] synonym: "penicilloaldehyde" RELATED [ChEBI:] synonym: "Phenyl-essigsaeure-(2-oxo-aethylamid)" RELATED [ChEBI:] synonym: "C10H11NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBDOVHVJWVWSPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14483916 "PubMed citation" is_a: CHEBI:22492 relationship: has_functional_parent CHEBI:15343 relationship: has_functional_parent CHEBI:30745 [Term] id: CHEBI:27871 name: chloroacetaldehyde alt_id: CHEBI:23122 alt_id: CHEBI:3621 def: "Acetaldehyde substituted at C-2 by chlorine." [] synonym: "Chloroaldehyde" RELATED [ChEBI:] synonym: "2-Chloro-1-ethanal" RELATED [ChemIDplus:] synonym: "Monochloroacetaldehyde" RELATED [ChemIDplus:] synonym: "chloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloroethanal" RELATED [KEGG COMPOUND:] synonym: "Chloroacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H3ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:587724 "ChEMBL COMPOUND" xref: Beilstein:1071226 "Beilstein Registry Number" xref: ChemIDplus:107-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:107-20-0 "CAS Registry Number" xref: ChEBI:c0003 "UM-BBD compID" xref: KEGG COMPOUND:107-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C06754 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:22492 name: amino aldehyde is_a: CHEBI:17478 [Term] id: CHEBI:17628 name: aminoacetaldehyde alt_id: CHEBI:42833 alt_id: CHEBI:2647 alt_id: CHEBI:22486 alt_id: CHEBI:13766 def: "An amino aldehyde that has formula C2H5NO." [] synonym: "aminoacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:165969 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06735 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58213 is_a: CHEBI:22492 [Term] id: CHEBI:27390 name: omega-Aminoaldehyde alt_id: CHEBI:25687 alt_id: CHEBI:10612 is_a: CHEBI:22492 [Term] id: CHEBI:27676 name: L-histidinal alt_id: CHEBI:6239 alt_id: CHEBI:64805 alt_id: CHEBI:21323 def: "An amino aldehyde obtained by partial reduction of the carboxy group of L-histidine" [] synonym: "Histidinal" RELATED [ChemIDplus:] synonym: "Histidinaldehyde" RELATED [ChemIDplus:] synonym: "L-Histidinaldehyde" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](N)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYOIELONWKIZJS-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23784-15-8 "CAS Registry Number" xref: MetaCyc:HISTIDINAL "MetaCyc" xref: CiteXplore:3894023 "PubMed citation" xref: CiteXplore:8037463 "PubMed citation" xref: CiteXplore:11206374 "PubMed citation" xref: CiteXplore:11842181 "PubMed citation" xref: CiteXplore:8188630 "PubMed citation" xref: ChEMBL:205141 "ChEMBL COMPOUND" xref: CiteXplore:13271396 "PubMed citation" xref: CiteXplore:10353847 "PubMed citation" xref: CiteXplore:13271397 "PubMed citation" xref: ChEBI:C01929 "KEGG COMPOUND" is_a: CHEBI:22492 relationship: is_conjugate_base_of CHEBI:64802 is_a: CHEBI:24780 [Term] id: CHEBI:33855 name: arenecarbaldehyde alt_id: CHEBI:2832 alt_id: CHEBI:13819 alt_id: CHEBI:22621 synonym: "arenecarbaldehydes" RELATED [ChEBI:] synonym: "arenecarbaldehyde" EXACT [ChEBI:] synonym: "Aromatic aldehyde" RELATED [KEGG COMPOUND:] synonym: "an aromatic aldehyde" RELATED [UniProt:] xref: KEGG COMPOUND:C00193 "KEGG COMPOUND" is_a: CHEBI:33659 is_a: CHEBI:17478 [Term] id: CHEBI:8240 name: piperonal def: "An arenecarbaldehyde that has formula C8H6O3." [] synonym: "heliotropine" RELATED [NIST Chemistry WebBook:] synonym: "heliotropin" RELATED [NIST Chemistry WebBook:] synonym: "protocatechuic aldehyde methylene ether" RELATED [NIST Chemistry WebBook:] synonym: "1,3-benzodioxole-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "piperonylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxybenzaldehyde methylene ketal" RELATED [NIST Chemistry WebBook:] synonym: "3,4-methylenedioxybenzaldehyde" RELATED [ChemIDplus:] synonym: "piperonyl aldehyde" RELATED [ChemIDplus:] synonym: "Piperonal" EXACT [KEGG COMPOUND:] synonym: "3,4-(methylenedioxy)benzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1,3-benzodioxole-5-carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "piperonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "5-formyl-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SATCULPHIDQDRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:120-57-0 "CAS Registry Number" xref: ChEMBL:535087 "ChEMBL COMPOUND" xref: Gmelin:4186 "Gmelin Registry Number" xref: KEGG COMPOUND:C10812 "KEGG COMPOUND" xref: ChemIDplus:120-57-0 "CAS Registry Number" xref: Beilstein:131691 "Beilstein Registry Number" xref: NIST Chemistry WebBook:120-57-0 "CAS Registry Number" is_a: CHEBI:38298 is_a: CHEBI:33855 [Term] id: CHEBI:43623 name: 1,3-thiazole-2-carbaldehyde is_a: CHEBI:38418 is_a: CHEBI:33855 [Term] id: CHEBI:59978 name: pyrrole-2-carboxaldehyde def: "A pyrrole carrying a formyl substituent at the 2-position." [] synonym: "Pyrrole-2-aldehyde" RELATED [ChemIDplus:] synonym: "Pyrrol-2-carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-carboxaldehyde-1H-pyrrole" RELATED [NIST Chemistry WebBook:] synonym: "1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyrrolecarbaldehyde" RELATED [ChemIDplus:] synonym: "2-Pyrrolcarbaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-Pyrrolecarboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-Pyrrolylcarboxaldehyde" RELATED [ChemIDplus:] synonym: "1H-Pyrrole-2-carboxaldehyde" RELATED [ChemIDplus:] synonym: "2-Formylpyrrole" RELATED [ChemIDplus:] synonym: "1-Pyrrole-2-carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1H-pyrrole-2-carboxyaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "pyrrole-2-carbaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1(H)-pyrrole carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-Pyrrolaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Pyrrolaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C5H5NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSKGQVFRTSEPJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1003-29-8 "CAS Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: Beilstein:105745 "Beilstein Registry Number" xref: CiteXplore:1556177 "PubMed citation" xref: NIST Chemistry WebBook:1003-29-8 "CAS Registry Number" xref: Gmelin:49889 "Gmelin Registry Number" is_a: CHEBI:26455 is_a: CHEBI:43623 [Term] id: CHEBI:22698 name: benzaldehydes is_a: CHEBI:33855 [Term] id: CHEBI:28105 name: 4-chlorobenzaldehyde alt_id: CHEBI:1802 alt_id: CHEBI:20332 is_a: CHEBI:36683 is_a: CHEBI:22698 [Term] id: CHEBI:17605 name: 2-formylbenzoic acid alt_id: CHEBI:19497 alt_id: CHEBI:1037 alt_id: CHEBI:11538 def: "A benzaldehyde that has formula C8H6O3." [] synonym: "2-formylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-formylbenzoic acid" RELATED [ChEBI:] synonym: "2-Carboxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Phthalaldehydic acid" RELATED [KEGG COMPOUND:] synonym: "o-Formylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-formylbenzoic acid" EXACT [UniProt:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:495627 "ChEMBL COMPOUND" xref: ChEBI:c0448 "UM-BBD compID" xref: KEGG COMPOUND:C03057 "KEGG COMPOUND" xref: KEGG COMPOUND:119-67-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58203 is_a: CHEBI:22698 [Term] id: CHEBI:18033 name: 2-formylphenylformamide alt_id: CHEBI:1100 alt_id: CHEBI:19581 alt_id: CHEBI:11576 def: "A benzaldehyde that has formula C8H7NO2." [] synonym: "2-formylphenylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Formylaminobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccccc1C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PVIMSPYDDGDCTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03574 "KEGG COMPOUND" is_a: CHEBI:22698 [Term] id: CHEBI:65012 name: 2-formamidophenyl-2'-thiazolylketone synonym: "O=CNc1ccccc1C(=O)c1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O2S/c14-7-13-9-4-2-1-3-8(9)10(15)11-12-5-6-16-11/h1-7H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BNYPSOBOWCDICB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38418 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:18033 [Term] id: CHEBI:27396 name: 3-Acetyl-6-methoxybenzaldehyde alt_id: CHEBI:19953 alt_id: CHEBI:1443 is_a: CHEBI:22698 [Term] id: CHEBI:18346 name: vanillin alt_id: CHEBI:1842 alt_id: CHEBI:48387 alt_id: CHEBI:20380 alt_id: CHEBI:15302 def: "A benzaldehyde that has formula C8H8O3." [] synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [UM-BBD:] synonym: "4-hydroxy-m-anisaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "p-vanillin" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Vanillaldehyde" RELATED [KEGG COMPOUND:] synonym: "Vanillin" EXACT [KEGG COMPOUND:] synonym: "4-formyl-2-methoxyphenol" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus:] synonym: "vanillaldehyde" RELATED [ChemIDplus:] synonym: "methylprotocatechuic aldehyde" RELATED [ChemIDplus:] synonym: "vaniline" RELATED [ChEBI:] synonym: "vanillic aldehyde" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:121-33-5 "CAS Registry Number" xref: ChEMBL:113369 "ChEMBL COMPOUND" xref: Gmelin:3596 "Gmelin Registry Number" xref: Beilstein:472792 "Beilstein Registry Number" xref: KEGG COMPOUND:C00755 "KEGG COMPOUND" xref: KEGG COMPOUND:121-33-5 "CAS Registry Number" xref: ChemIDplus:121-33-5 "CAS Registry Number" xref: ChEBI:c0193 "UM-BBD compID" is_a: CHEBI:33853 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35623 is_a: CHEBI:22698 [Term] id: CHEBI:48385 name: 5-nitrovanillin def: "A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group." [] synonym: "4-hydroxy-3-methoxy-5-nitro-benzaldehyde" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-methoxy-5-nitrobenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxy-5-nitrobenzaldehyde" RELATED [Patent:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHYRTJBFMZHCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2005063693 "Patent" xref: Reaxys:1973746 "Reaxys Registry Number" xref: ChemIDplus:6635-20-7 "CAS Registry Number" xref: Beilstein:1973746 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18346 is_a: CHEBI:22698 is_a: CHEBI:33853 is_a: CHEBI:35716 [Term] id: CHEBI:48408 name: ethyl vanillin alt_id: CHEBI:31579 alt_id: CHEBI:48389 def: "A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group." [] synonym: "3-ethoxy-4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-ethoxybenzaldehyde" RELATED [ChEBI:] synonym: "Ethyl vanillin" EXACT [KEGG DRUG:] synonym: "vanilal" RELATED [ChemIDplus:] synonym: "3-ethoxyprotocatechualdehyde" RELATED [ChemIDplus:] synonym: "ethyl protal" RELATED [ChemIDplus:] synonym: "2-Ethoxy-4-formylphenol" RELATED [ChemIDplus:] synonym: "bourbonal" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [KEGG DRUG:] synonym: "[H]C(=O)c1ccc(O)c(OCC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBOQJANXLMLOSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101417931 "Patent" xref: CiteXplore:3160401 "PubMed citation" xref: Beilstein:1073761 "Beilstein Registry Number" xref: CiteXplore:20195833 "PubMed citation" xref: KEGG DRUG:D01086 "KEGG DRUG" xref: NIST Chemistry WebBook:121-32-4 "CAS Registry Number" xref: ChEMBL:607685 "ChEMBL COMPOUND" xref: Reaxys:1073761 "Reaxys Registry Number" xref: ChemIDplus:121-32-4 "CAS Registry Number" is_a: CHEBI:22698 is_a: CHEBI:33853 is_a: CHEBI:35618 relationship: has_role CHEBI:35617 relationship: has_functional_parent CHEBI:18346 [Term] id: CHEBI:17169 name: benzaldehyde alt_id: CHEBI:13875 alt_id: CHEBI:22697 alt_id: CHEBI:3019 def: "An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes." [] synonym: "Benzenecarbonal" RELATED [ChemIDplus:] synonym: "Benzylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Benzoic acid aldehyde" RELATED [HMDB:] synonym: "Benzene carboxaldehyde" RELATED [ChemIDplus:] synonym: "Ethereal oil of bitter almonds" RELATED [HMDB:] synonym: "Benzoic aldehyde" RELATED [ChemIDplus:] synonym: "Benzene carbaldehyde" RELATED [ChemIDplus:] synonym: "Phenylmethanal" RELATED [ChemIDplus:] synonym: "Benzanoaldehyde" RELATED [HMDB:] synonym: "Benzenecarboxaldehyde" RELATED [ChemIDplus:] synonym: "Artificial almond oil" RELATED [ChemIDplus:] synonym: "Phenylformaldehyde" RELATED [HMDB:] synonym: "Synthetic oil of bitter almond" RELATED [ChemIDplus:] synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenemethylal" RELATED [ChemIDplus:] synonym: "Benzoic aldehyde" RELATED [KEGG COMPOUND:] synonym: "Benzaldehyde" EXACT [KEGG COMPOUND:] synonym: "C7H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16557466 "PubMed citation" xref: KEGG DRUG:D02314 "KEGG DRUG" xref: CiteXplore:20733068 "PubMed citation" xref: HMDB:HMDB06115 "HMDB" xref: Wikipedia:Benzaldehyde "Wikipedia" xref: CiteXplore:15658857 "PubMed citation" xref: Reaxys:471223 "Reaxys Registry Number" xref: NIST Chemistry WebBook:100-52-7 "CAS Registry Number" xref: CiteXplore:18348134 "PubMed citation" xref: CiteXplore:15087594 "PubMed citation" xref: MetaCyc:BENZALDEHYDE "MetaCyc" xref: CiteXplore:11943806 "PubMed citation" xref: CiteXplore:12692643 "PubMed citation" xref: CiteXplore:21773601 "PubMed citation" xref: CiteXplore:16248550 "PubMed citation" xref: CiteXplore:16508147 "PubMed citation" xref: ChemIDplus:100-52-7 "CAS Registry Number" xref: CiteXplore:21538605 "PubMed citation" xref: CiteXplore:21828928 "PubMed citation" xref: ChEMBL:116820 "ChEMBL COMPOUND" xref: CiteXplore:12738275 "PubMed citation" xref: CiteXplore:20878540 "PubMed citation" xref: CiteXplore:12746108 "PubMed citation" xref: CiteXplore:21035797 "PubMed citation" xref: ChEBI:c0279 "UM-BBD compID" xref: KEGG COMPOUND:C00261 "KEGG COMPOUND" xref: KEGG COMPOUND:100-52-7 "CAS Registry Number" relationship: has_role CHEBI:35617 relationship: has_role CHEBI:48318 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:62873 is_a: CHEBI:22698 [Term] id: CHEBI:28756 name: Eutypine alt_id: CHEBI:4945 alt_id: CHEBI:24010 is_a: CHEBI:22698 [Term] id: CHEBI:24673 name: hydroxybenzaldehyde synonym: "hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formylphenol" RELATED [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28777-87-9 "CAS Registry Number" is_a: CHEBI:22698 [Term] id: CHEBI:16207 name: 3-hydroxybenzaldehyde alt_id: CHEBI:1537 alt_id: CHEBI:11827 alt_id: CHEBI:20062 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "3-formylphenol" RELATED [ChemIDplus:] synonym: "m-formylphenol" RELATED [ChEBI:] synonym: "meta-hydroxybenzaldehyde" RELATED [ChemIDplus:] synonym: "3-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAVREABSGIHHMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100-83-4 "CAS Registry Number" xref: Beilstein:507099 "Beilstein Registry Number" xref: ChEMBL:491485 "ChEMBL COMPOUND" xref: Gmelin:602042 "Gmelin Registry Number" xref: KEGG COMPOUND:C03067 "KEGG COMPOUND" xref: KEGG COMPOUND:100-83-4 "CAS Registry Number" xref: UM-BBD:c0055 "UM-BBD compID" xref: NIST Chemistry WebBook:100-83-4 "CAS Registry Number" is_a: CHEBI:24673 [Term] id: CHEBI:17597 name: 4-hydroxybenzaldehyde alt_id: CHEBI:1857 alt_id: CHEBI:12002 alt_id: CHEBI:20396 alt_id: CHEBI:43009 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "p-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-formylphenol" RELATED [ChemIDplus:] synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "p-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "P-HYDROXYBENZALDEHYDE" RELATED [PDBeChem:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-08-0 "CAS Registry Number" xref: ChEMBL:113328 "ChEMBL COMPOUND" xref: Beilstein:471352 "Beilstein Registry Number" xref: Gmelin:82654 "Gmelin Registry Number" xref: KEGG COMPOUND:C00633 "KEGG COMPOUND" xref: KEGG COMPOUND:123-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:123-08-0 "CAS Registry Number" xref: UM-BBD:c0285 "UM-BBD compID" xref: PDBeChem:HBA "PDBeChem" is_a: CHEBI:24673 [Term] id: CHEBI:16008 name: salicylaldehyde alt_id: CHEBI:26593 alt_id: CHEBI:15060 alt_id: CHEBI:49777 alt_id: CHEBI:9005 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Salicylaldehyd" RELATED [ChEBI:] synonym: "o-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "salicylal" RELATED [NIST Chemistry WebBook:] synonym: "Salizylaldehyd" RELATED [ChEBI:] synonym: "Salicylaldehyde" EXACT [KEGG COMPOUND:] synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:90-02-8 "CAS Registry Number" xref: ChEMBL:278496 "ChEMBL COMPOUND" xref: Gmelin:3273 "Gmelin Registry Number" xref: Beilstein:471388 "Beilstein Registry Number" xref: UM-BBD:c0337 "UM-BBD compID" xref: NIST Chemistry WebBook:90-02-8 "CAS Registry Number" xref: KEGG COMPOUND:90-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C06202 "KEGG COMPOUND" is_a: CHEBI:24673 [Term] id: CHEBI:20110 name: 3-methylsalicylaldehyde alt_id: CHEBI:34343 def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group." [] synonym: "2-hydroxy-3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-hydroxybenzaldehyde" RELATED [ChEBI:] synonym: "3-methylsalicylic aldehyde" RELATED [ChEBI:] synonym: "C8H8O2" RELATED FORMULA [UM-BBD:] synonym: "[H]C(=O)c1cccc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPPQNXSAJZOTJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1099377 "Beilstein Registry Number" xref: Reaxys:1099377 "Reaxys Registry Number" xref: UM-BBD:c0718 "UM-BBD compID" xref: UM-BBD:824-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C14087 "KEGG COMPOUND" xref: KEGG COMPOUND:824-42-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16008 is_a: CHEBI:22698 is_a: CHEBI:33853 [Term] id: CHEBI:20414 name: 4-hydroxymethylsalicylaldehyde alt_id: CHEBI:34426 def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group." [] synonym: "2-hydroxy-4-(hydroxymethyl)benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-4-hydroxymethyl-benzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxymethylsalicylaldehyde" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(CO)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWAQGWDSFNLJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0710 "UM-BBD compID" xref: Reaxys:10335648 "Reaxys Registry Number" xref: KEGG COMPOUND:C14108 "KEGG COMPOUND" xref: KEGG COMPOUND:156605-23-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16008 is_a: CHEBI:22698 is_a: CHEBI:33853 is_a: CHEBI:33857 [Term] id: CHEBI:27020 name: tolualdehyde def: "A benzaldehyde compound having a methyl group in an unspecified position." [] synonym: "tolualdehydes" RELATED [ChEBI:] is_a: CHEBI:22698 [Term] id: CHEBI:27434 name: o-tolualdehyde alt_id: CHEBI:19689 alt_id: CHEBI:1197 def: "A tolualdehyde compound with the methyl substituent at the 4-position." [] synonym: "o-Tolylaldehyde" RELATED [ChemIDplus:] synonym: "2-Tolualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Methylbenazldehyde" RELATED [ChemIDplus:] synonym: "o-Toluylaldehyde" RELATED [ChemIDplus:] synonym: "2-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "o-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "2-Formyltoluene" RELATED [KEGG COMPOUND:] synonym: "o-Toluic aldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1011022 "ChEMBL COMPOUND" xref: Gmelin:3304 "Gmelin Registry Number" xref: Beilstein:605841 "Beilstein Registry Number" xref: NIST Chemistry WebBook:529-20-4 "CAS Registry Number" xref: ChemIDplus:529-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C07214 "KEGG COMPOUND" xref: KEGG COMPOUND:529-20-4 "CAS Registry Number" is_a: CHEBI:27020 [Term] id: CHEBI:28476 name: m-tolualdehyde alt_id: CHEBI:1592 alt_id: CHEBI:20122 def: "A tolualdehyde compound with the methyl substituent at the 3-position." [] synonym: "m-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "m-Tolyl aldehyde" RELATED [ChemIDplus:] synonym: "3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Tolylaldehyde" RELATED [ChemIDplus:] synonym: "m-Toluylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "m-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:482069 "Gmelin Registry Number" xref: ChemIDplus:620-23-5 "CAS Registry Number" xref: Beilstein:741964 "Beilstein Registry Number" xref: NIST Chemistry WebBook:620-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C07209 "KEGG COMPOUND" xref: KEGG COMPOUND:620-23-5 "CAS Registry Number" is_a: CHEBI:27020 [Term] id: CHEBI:28617 name: p-tolualdehyde alt_id: CHEBI:25831 alt_id: CHEBI:10632 def: "A tolualdehyde compound with the methyl substituent at the 4-position." [] synonym: "para-Tolualdehyde" RELATED [ChemIDplus:] synonym: "para-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "4-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Tolylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "PTAL" RELATED [NIST Chemistry WebBook:] synonym: "Paratolualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "p-Toluylaldehyde" RELATED [ChemIDplus:] synonym: "para-Toluyl aldehyde" RELATED [ChemIDplus:] synonym: "4-Tolualdehyde" RELATED [ChemIDplus:] synonym: "4-Toluylaldehyde" RELATED [KEGG COMPOUND:] synonym: "p-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "p-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "p-Formyltoluene" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104-87-0 "CAS Registry Number" xref: Gmelin:27123 "Gmelin Registry Number" xref: ChEMBL:423566 "ChEMBL COMPOUND" xref: Beilstein:385772 "Beilstein Registry Number" xref: NIST Chemistry WebBook:104-87-0 "CAS Registry Number" xref: KEGG COMPOUND:104-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C06758 "KEGG COMPOUND" is_a: CHEBI:27020 [Term] id: CHEBI:50196 name: dihydroxybenzaldehyde synonym: "dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22698 [Term] id: CHEBI:50197 name: 2,3-dihydroxybenzaldehyde alt_id: CHEBI:39754 alt_id: CHEBI:50195 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,3-DIHYDROXYBENZALDEHYDE" EXACT [PDBeChem:] synonym: "5,6-dihydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "o-pyrocatechualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWOUPGDGMCKGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584592 "ChEMBL COMPOUND" xref: Beilstein:2041781 "Beilstein Registry Number" xref: Gmelin:464793 "Gmelin Registry Number" xref: PDBeChem:23A "PDBeChem" xref: NIST Chemistry WebBook:24677-78-9 "CAS Registry Number" xref: ChemIDplus:24677-78-9 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50198 name: 2,4-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "beta-resorcylic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxybenzaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxysalicylaldehyde" RELATED [ChemIDplus:] synonym: "4-formylresorcinol" RELATED [ChemIDplus:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUNJCFABHJZSKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:218304 "Gmelin Registry Number" xref: ChemIDplus:95-01-2 "CAS Registry Number" xref: NIST Chemistry WebBook:95-01-2 "CAS Registry Number" xref: Beilstein:878548 "Beilstein Registry Number" xref: ChEMBL:491487 "ChEMBL COMPOUND" is_a: CHEBI:50196 [Term] id: CHEBI:28508 name: 2,5-dihydroxybenzaldehyde alt_id: CHEBI:24217 alt_id: CHEBI:5322 alt_id: CHEBI:50203 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "gentisaldehyde" RELATED [ChemIDplus:] synonym: "Gentisate aldehyde" RELATED [KEGG COMPOUND:] synonym: "2,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1363961 "Beilstein Registry Number" xref: ChEMBL:491523 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1194-98-5 "CAS Registry Number" xref: Gmelin:218296 "Gmelin Registry Number" xref: ChemIDplus:1194-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C05585 "KEGG COMPOUND" is_a: CHEBI:50196 [Term] id: CHEBI:50204 name: 3,5-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "3,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAQLHRYUDBKTJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26153-38-8 "CAS Registry Number" xref: Beilstein:1930147 "Beilstein Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50205 name: 3,4-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "4-formyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "3,4-dihydroxybenzenecarbonal" RELATED [NIST Chemistry WebBook:] synonym: "protocatechualdehyde" RELATED [ChemIDplus:] synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dihydroxy-4-formylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "protocatechuic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-1,2-benzenediol" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:139-85-5 "CAS Registry Number" xref: Gmelin:123001 "Gmelin Registry Number" xref: NIST Chemistry WebBook:139-85-5 "CAS Registry Number" xref: ChEMBL:467519 "ChEMBL COMPOUND" xref: Beilstein:774381 "Beilstein Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50206 name: 2,6-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,6-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(O)cccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGXAGETVRDOQFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2081489 "Beilstein Registry Number" xref: ChemIDplus:387-46-2 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:60278 name: 3-bromo-4-(dimethylamino)benzaldehyde def: "Benzaldehyde substituted at the 4-position by an N,N-dimethylamino group and at C-3 by bromine." [] synonym: "3-bromo-4-(N,N-dimethylamino)benzaldehyde" RELATED [ChEBI:] synonym: "3-bromo-p-dimethylaminobenzaldehyde" RELATED [ChEBI:] synonym: "3-bromo-4-(dimethylamino)benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(C=O)cc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10BrNO/c1-11(2)9-4-3-7(6-12)5-8(9)10/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VWOYSIGIEVHTRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1636676 "Beilstein Registry Number" xref: CiteXplore:20832749 "PubMed citation" xref: ChemIDplus:56479-63-1 "CAS Registry Number" is_a: CHEBI:22698 [Term] id: CHEBI:25468 name: naphthaldehydes is_a: CHEBI:33855 [Term] id: CHEBI:28091 name: 1-Hydroxy-2-naphthaldehyde alt_id: CHEBI:19048 alt_id: CHEBI:633 is_a: CHEBI:25468 [Term] id: CHEBI:52366 name: naphthaldehyde def: "An aldehyde in which the organyl group is a naphthyl group." [] synonym: "naphthaldehydes" RELATED [ChEBI:] is_a: CHEBI:25468 [Term] id: CHEBI:52367 name: 1-naphthaldehyde alt_id: CHEBI:19071 alt_id: CHEBI:34095 def: "A naphthaldehyde that has formula C11H8O." [] synonym: "naphthalene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthal" RELATED [NIST Chemistry WebBook:] synonym: "alphaalpha-naphthaldehyde" RELATED [ChemIDplus:] synonym: "1-Naphthalenecarboxaldehyde" RELATED [ChemIDplus:] synonym: "1-Naphthaldehyde" EXACT [KEGG COMPOUND:] synonym: "1-Formylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQAINHDHICKHLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:386082 "Beilstein Registry Number" xref: NIST Chemistry WebBook:66-77-3 "CAS Registry Number" xref: ChEBI:c0721 "UM-BBD compID" xref: KEGG COMPOUND:C14090 "KEGG COMPOUND" xref: KEGG COMPOUND:66-77-3 "CAS Registry Number" is_a: CHEBI:52366 [Term] id: CHEBI:52368 name: 2-naphthaldehyde alt_id: CHEBI:19721 alt_id: CHEBI:34298 def: "A naphthaldehyde that has formula C11H8O." [] synonym: "beta-naphthaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-Formylnaphthalene" RELATED [ChemIDplus:] synonym: "naphthalene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-formylnaphthalene" RELATED [ChemIDplus:] synonym: "2-Naphthalenecarboxaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Naphthaldehyde" EXACT [KEGG COMPOUND:] synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJKVFARRVXDXAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:66-99-9 "CAS Registry Number" xref: ChemIDplus:66-99-9 "CAS Registry Number" xref: Beilstein:507750 "Beilstein Registry Number" xref: ChEBI:c0701 "UM-BBD compID" xref: KEGG COMPOUND:66-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C14099 "KEGG COMPOUND" is_a: CHEBI:52366 [Term] id: CHEBI:17098 name: veratraldehyde alt_id: CHEBI:9950 alt_id: CHEBI:15306 alt_id: CHEBI:27280 def: "An arenecarbaldehyde that has formula C9H10O3." [] synonym: "3,4-dimethoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dimethoxybenzaldehyde" RELATED [UniProt:] synonym: "3,4-Dimethoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Veratraldehyde" EXACT [KEGG COMPOUND:] synonym: "Veratric aldehyde" RELATED [KEGG COMPOUND:] synonym: "3,4-dimethoxybenzaldehyde" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C=O)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:719023 "ChEMBL COMPOUND" xref: KEGG COMPOUND:120-14-9 "CAS Registry Number" xref: KEGG COMPOUND:C02201 "KEGG COMPOUND" is_a: CHEBI:33855 [Term] id: CHEBI:27608 name: beta-Aminopropion aldehyde alt_id: CHEBI:22830 alt_id: CHEBI:10350 is_a: CHEBI:17478 [Term] id: CHEBI:15710 name: betaine aldehyde alt_id: CHEBI:22859 alt_id: CHEBI:3074 alt_id: CHEBI:13896 alt_id: CHEBI:41256 def: "An aldehyde that has formula C5H12NO." [] synonym: "N,N,N-trimethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Betaine aldehyde" EXACT [KEGG COMPOUND:] synonym: "BETAINE ALDEHYDE" EXACT [PDBeChem:] synonym: "C5H12NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7418-61-3 "CAS Registry Number" xref: Beilstein:1748566 "Beilstein Registry Number" xref: ChEMBL:793841 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00576 "KEGG COMPOUND" xref: PDBeChem:BTL "PDBeChem" is_a: CHEBI:17478 [Term] id: CHEBI:22939 name: butanals is_a: CHEBI:17478 [Term] id: CHEBI:16671 name: 4-guanidinobutanal alt_id: CHEBI:1832 alt_id: CHEBI:20370 alt_id: CHEBI:11989 def: "A butanal that has formula C5H11N3O." [] synonym: "1-(4-oxobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-oxobutyl)guanidine" RELATED [IUPAC:] synonym: "4-Guanidinobutanal" EXACT [KEGG COMPOUND:] synonym: "C5H11N3O" RELATED FORMULA [ChEBI:] synonym: "C5H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOFTLCIPLEZKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:14049-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C02647 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57854 is_a: CHEBI:22939 [Term] id: CHEBI:18020 name: 4-trimethylammoniobutanal alt_id: CHEBI:12046 alt_id: CHEBI:1940 alt_id: CHEBI:20483 def: "A butanal that has formula C7H16NO." [] synonym: "N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Trimethylammoniobutanal" EXACT [KEGG COMPOUND:] synonym: "C7H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:64595-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C01149 "KEGG COMPOUND" is_a: CHEBI:22939 [Term] id: CHEBI:22497 name: aminobutanal is_a: CHEBI:22939 [Term] id: CHEBI:20287 name: 4-(3-aminopropyl)aminobutyraldehyde is_a: CHEBI:22497 [Term] id: CHEBI:17769 name: 4-aminobutanal alt_id: CHEBI:1785 alt_id: CHEBI:20316 alt_id: CHEBI:11960 def: "An aminobutanal that has formula C4H9NO." [] synonym: "4-aminobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Aminobutanal" EXACT [KEGG COMPOUND:] synonym: "Butyraldehyde, 4-amino-" RELATED [KEGG COMPOUND:] synonym: "4-amino-butyraldehyde" RELATED [ChEBI:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00555 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58264 is_a: CHEBI:22497 [Term] id: CHEBI:15743 name: butanal alt_id: CHEBI:3233 alt_id: CHEBI:22938 alt_id: CHEBI:13923 def: "An aldehyde that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals." [] synonym: "Butal" RELATED [ChemIDplus:] synonym: "Aldeide butirrica" RELATED [ChemIDplus:] synonym: "n-C3H7CHO" RELATED [NIST Chemistry WebBook:] synonym: "Butyraldehyd" RELATED [ChemIDplus:] synonym: "Butylaldehyde" RELATED [ChemIDplus:] synonym: "n-Butyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "1-Butanal" RELATED [ChemIDplus:] synonym: "Aldehyde butyrique" RELATED [ChemIDplus:] synonym: "Butyric aldehyde" RELATED [ChemIDplus:] synonym: "Butyrylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-Butyraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Butyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-Butanal" RELATED [NIST Chemistry WebBook:] synonym: "Butanaldehyde" RELATED [ChemIDplus:] synonym: "Butyral" RELATED [ChemIDplus:] synonym: "1-Butanal" RELATED [HMDB:] synonym: "butanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Butaldehyde" RELATED [ChemIDplus:] synonym: "butan-1-al" RELATED [HMDB:] synonym: "Butanal" EXACT [KEGG COMPOUND:] synonym: "Butyraldehyde" RELATED [KEGG COMPOUND:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB03543 "HMDB" xref: ChEMBL:1002218 "ChEMBL COMPOUND" xref: MetaCyc:BUTANAL "MetaCyc" xref: ChemIDplus:123-72-8 "CAS Registry Number" xref: Wikipedia:Butanal "Wikipedia" xref: Reaxys:506061 "Reaxys Registry Number" xref: NIST Chemistry WebBook:123-72-8 "CAS Registry Number" xref: CiteXplore:16347493 "PubMed citation" xref: CiteXplore:20833537 "PubMed citation" xref: KEGG COMPOUND:123-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C01412 "KEGG COMPOUND" relationship: has_role CHEBI:59163 is_a: CHEBI:22939 [Term] id: CHEBI:24682 name: hydroxybutanal is_a: CHEBI:22939 [Term] id: CHEBI:20400 name: 4-hydroxybutanal is_a: CHEBI:24682 [Term] id: CHEBI:25282 name: methylbutanal is_a: CHEBI:22939 [Term] id: CHEBI:16182 name: 2-methylbutanal alt_id: CHEBI:1200 alt_id: CHEBI:11615 alt_id: CHEBI:19692 def: "A methylbutanal that has formula C5H10O." [] synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "2-methylbutyraldehyde" RELATED [ChEBI:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYGQBDHUGHBGMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:96-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C02223 "KEGG COMPOUND" is_a: CHEBI:25282 [Term] id: CHEBI:61134 name: 2-methylbutanal oxime def: "An aldoxime derived from 2-methylbutanal." [] synonym: "2-methylbutyraldoxime" RELATED [ChEBI:] synonym: "N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(=NO)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEWWFHKIKWFJNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:53061-04-4 "CAS Registry Number" is_a: CHEBI:22307 relationship: has_functional_parent CHEBI:16182 [Term] id: CHEBI:61135 name: (E)-2-methylbutanal oxime def: "A 2-methylbutanal oxime in which the oxime double bond has E geometry." [] synonym: "(E)-2-methylbutyraldehyde oxime" RELATED [ChEBI:] synonym: "2-methylbutyraldehyde (E)-oxime" RELATED [ChEBI:] synonym: "(1E)-N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=N/O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=SEWWFHKIKWFJNV-GQCTYLIASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:49805-55-2 "CAS Registry Number" xref: Reaxys:1741585 "Reaxys Registry Number" is_a: CHEBI:61134 [Term] id: CHEBI:61136 name: (Z)-2-methylbutanal oxime def: "A 2-methylbutanal oxime in which the oxime double bond has Z geometry." [] synonym: "(Z)-2-methylbutyraldehyde oxime" RELATED [ChEBI:] synonym: "(1Z)-N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutyraldehyde (Z)-oxime" RELATED [ChEBI:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=N\\O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=SEWWFHKIKWFJNV-XQRVVYSFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2203495 "Reaxys Registry Number" xref: ChemIDplus:49805-56-3 "CAS Registry Number" is_a: CHEBI:61134 [Term] id: CHEBI:16638 name: 3-methylbutanal alt_id: CHEBI:1595 alt_id: CHEBI:20124 alt_id: CHEBI:11854 def: "A methylbutanal that has formula C5H10O." [] synonym: "Isoamyl aldehyde" RELATED [ChemIDplus:] synonym: "Isovalerylaldehyde" RELATED [ChemIDplus:] synonym: "Isopentaldehyde" RELATED [ChemIDplus:] synonym: "beta-Methylbutanal" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutyraldehyde" RELATED [ChEBI:] synonym: "Isovaleral" RELATED [ChemIDplus:] synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-C4H9CHO" RELATED [NIST Chemistry WebBook:] synonym: "3-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "Isovaleraldehyde" RELATED [KEGG COMPOUND:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:590-86-3 "CAS Registry Number" xref: ChEMBL:121259 "ChEMBL COMPOUND" xref: Beilstein:773692 "Beilstein Registry Number" xref: KEGG COMPOUND:C07329 "KEGG COMPOUND" xref: KEGG COMPOUND:590-86-3 "CAS Registry Number" is_a: CHEBI:25282 [Term] id: CHEBI:41263 name: 4-piperidin-4-ylbutanal is_a: CHEBI:22939 is_a: CHEBI:26151 [Term] id: CHEBI:22968 name: butynal is_a: CHEBI:17478 [Term] id: CHEBI:28180 name: but-3-ynal alt_id: CHEBI:19968 alt_id: CHEBI:1459 def: "A butynal which has a monosubstituted triple bond." [] synonym: "but-3-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-butynal" RELATED [IUPAC:] synonym: "3-Butyn-1-al" RELATED [KEGG COMPOUND:] synonym: "C4H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:52844-23-2 "CAS Registry Number" xref: ChemIDplus:52844-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C06145 "KEGG COMPOUND" xref: KEGG COMPOUND:52844-23-2 "CAS Registry Number" is_a: CHEBI:22968 [Term] id: CHEBI:27819 name: Clavulanate-9-aldehyde alt_id: CHEBI:23327 alt_id: CHEBI:3735 is_a: CHEBI:17478 [Term] id: CHEBI:16842 name: formaldehyde alt_id: CHEBI:5142 alt_id: CHEBI:337763 alt_id: CHEBI:24077 alt_id: CHEBI:14274 def: "The simplest aldehyde." [] synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Formaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "FORMALDEHYDE" EXACT [PDBeChem:] synonym: "Methanal" RELATED [KEGG COMPOUND:] synonym: "Oxomethane" RELATED [KEGG COMPOUND:] synonym: "Methylene oxide" RELATED [KEGG COMPOUND:] synonym: "Formaldehyde" EXACT [KEGG COMPOUND:] synonym: "Oxomethylene" RELATED [KEGG COMPOUND:] synonym: "Formalin" RELATED [KEGG COMPOUND:] synonym: "FORMALIN" RELATED [ChEMBL:] synonym: "CH2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O/c1-2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209228 "Beilstein Registry Number" xref: Wikipedia:Formaldehyde "Wikipedia" xref: Gmelin:445 "Gmelin Registry Number" xref: ChemIDplus:50-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:50-00-0 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: KEGG COMPOUND:50-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C00067 "KEGG COMPOUND" xref: ChEMBL:7381846 "PubMed citation" xref: PDBeChem:FLH "PDBeChem" xref: UM-BBD:c0122 "UM-BBD compID" is_a: CHEBI:64708 is_a: CHEBI:17478 [Term] id: CHEBI:30152 name: carbonylidene group synonym: "carbonylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=C=O" RELATED [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16842 is_a: CHEBI:24433 [Term] id: CHEBI:29365 name: phosgene def: "An acyl chloride obtained by substitution of both hydrogens of formaldehyde by chlorine." [] synonym: "Carbonylchlorid" RELATED [ChemIDplus:] synonym: "Carbonic chloride" RELATED [ChemIDplus:] synonym: "Carbon dichloride oxide" RELATED [NIST Chemistry WebBook:] synonym: "COCl2" RELATED [IUPAC:] synonym: "Carbon oxychloride" RELATED [ChemIDplus:] synonym: "phosgene" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbonic dichloride" RELATED [ChemIDplus:] synonym: "Carbonyl chloride" RELATED [ChemIDplus:] synonym: "Carbonic acid dichloride" RELATED [ChemIDplus:] synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroformyl chloride" RELATED [ChemIDplus:] synonym: "Dichloroformaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Carbon dichloride oxide" RELATED [ChemIDplus:] synonym: "Phosgen" RELATED [ChemIDplus:] synonym: "Fosgeen" RELATED [ChemIDplus:] synonym: "Carbone (oxychlorure de)" RELATED [ChemIDplus:] synonym: "Carbonyl dichloride" RELATED [ChemIDplus:] synonym: "Fosgen" RELATED [ChemIDplus:] synonym: "CCl2O" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl2O/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-44-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-44-5 "CAS Registry Number" xref: CiteXplore:21031186 "PubMed citation" xref: Reaxys:1098367 "Reaxys Registry Number" xref: CiteXplore:21309662 "PubMed citation" xref: CiteXplore:21293301 "PubMed citation" xref: CiteXplore:21222562 "PubMed citation" relationship: has_functional_parent CHEBI:16842 is_a: CHEBI:36687 [Term] id: CHEBI:38220 name: methanimine def: "An aldimine that has formula CH3N." [] synonym: "methyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "methanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N" RELATED FORMULA [ChEBI:] synonym: "C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3N/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2053-29-4 "CAS Registry Number" xref: Beilstein:1900196 "Beilstein Registry Number" xref: Gmelin:163896 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2053-29-4 "CAS Registry Number" is_a: CHEBI:33271 relationship: has_functional_parent CHEBI:16842 relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:64708 [Term] id: CHEBI:29816 name: iminomethylidene group synonym: "=C=NH" RELATED [IUPAC:] synonym: "carbonimidoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "iminomethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38220 is_a: CHEBI:24433 [Term] id: CHEBI:24387 name: glycolaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:15976 name: 3-indoleglycolaldehyde alt_id: CHEBI:1560 alt_id: CHEBI:11842 alt_id: CHEBI:20087 def: "A glycolaldehyde that has formula C10H9NO2." [] synonym: "hydroxy(1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Indoleglycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "3-indolylglycolaldehyde" RELATED [ChEBI:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZDNWMDLGQXML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03230 "KEGG COMPOUND" is_a: CHEBI:24387 [Term] id: CHEBI:27932 name: 3-Methoxy-4-hydroxyphenylglycolaldehyde alt_id: CHEBI:1577 alt_id: CHEBI:20108 is_a: CHEBI:24387 [Term] id: CHEBI:17071 name: glycolaldehyde alt_id: CHEBI:5474 alt_id: CHEBI:24386 alt_id: CHEBI:14347 def: "The glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes." [] synonym: "Monomethylolformaldehyde" RELATED [ChemIDplus:] synonym: "GLYCOALDEHYDE" RELATED [ChemIDplus:] synonym: "Glycolic aldehyde" RELATED [ChemIDplus:] synonym: "glycollaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Methylol formaldehyde" RELATED [ChemIDplus:] synonym: "hydroxyacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "Hydroxyacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:506029 "Reaxys Registry Number" xref: NIST Chemistry WebBook:141-46-8 "CAS Registry Number" xref: ChemIDplus:506029 "Beilstein Registry Number" xref: Wikipedia:Glycolaldehyde "Wikipedia" xref: HMDB:HMDB03344 "HMDB" xref: CiteXplore:21472960 "PubMed citation" xref: ChemIDplus:141-46-8 "CAS Registry Number" xref: CiteXplore:20960220 "PubMed citation" xref: MetaCyc:GLYCOLALDEHYDE "MetaCyc" xref: CiteXplore:21820089 "PubMed citation" xref: CiteXplore:21378371 "PubMed citation" xref: KEGG COMPOUND:C00266 "KEGG COMPOUND" xref: KEGG COMPOUND:141-46-8 "CAS Registry Number" is_a: CHEBI:24387 [Term] id: CHEBI:24547 name: hexadecenal is_a: CHEBI:17478 [Term] id: CHEBI:50413 name: hydroxyaldehyde alt_id: CHEBI:5798 alt_id: CHEBI:24671 synonym: "hydroxyaldehydes" RELATED [ChEBI:] synonym: "Hydroxyaldehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06461 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:63979 name: 20-oxoleukotriene B4 def: "A leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20." [] synonym: "Ltb4-20-aldehyde" RELATED [ChemIDplus:] synonym: "Leukotriene B4-20-aldehyde" RELATED [ChemIDplus:] synonym: "20-Aldehyde leukotriene B4" RELATED [ChemIDplus:] synonym: "20cho-LTB4" RELATED [SUBMITTER:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-OXO-LTB4" RELATED [SUBMITTER:] synonym: "C20H30O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVLQYGYNBVIONY-PSPARDEHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2549038 "PubMed citation" xref: CiteXplore:2155662 "PubMed citation" xref: ChemIDplus:115609-68-2 "CAS Registry Number" xref: CiteXplore:2836406 "PubMed citation" is_a: CHEBI:25029 relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:35972 is_a: CHEBI:50413 is_a: CHEBI:26208 relationship: has_role CHEBI:25212 is_a: CHEBI:15904 [Term] id: CHEBI:24960 name: ketoaldehyde is_a: CHEBI:17478 [Term] id: CHEBI:27659 name: 2-oxo aldehyde alt_id: CHEBI:1248 alt_id: CHEBI:19739 alt_id: CHEBI:13595 def: "Any aldehyde having an oxo substituent at the 2-position." [] synonym: "2-oxo aldehydes" RELATED [ChEBI:] synonym: "2-Oxoaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-oxoaldehyde" RELATED [UniProt:] synonym: "C2HO2R" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00538 "KEGG COMPOUND" is_a: CHEBI:24960 [Term] id: CHEBI:17158 name: methylglyoxal alt_id: CHEBI:25303 alt_id: CHEBI:14599 alt_id: CHEBI:11643 alt_id: CHEBI:6875 def: "A 2-oxoaldehyde derived from propanal." [] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketopropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus:] synonym: "methylglyoxal" EXACT [UniProt:] synonym: "acetylformyl" RELATED [NIST Chemistry WebBook:] synonym: "acetylformaldehyde" RELATED [ChemIDplus:] synonym: "1,2-propanedione" RELATED [NIST Chemistry WebBook:] synonym: "CH3COCHO" RELATED [NIST Chemistry WebBook:] synonym: "Pyruvaldehyde" RELATED [KEGG COMPOUND:] synonym: "Pyruvic aldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Ketopropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Oxopropanal" RELATED [KEGG COMPOUND:] synonym: "Methylglyoxal" EXACT [KEGG COMPOUND:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: Reaxys:906750 "Reaxys Registry Number" xref: ChEMBL:385990 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-98-8 "CAS Registry Number" xref: Beilstein:906750 "Beilstein Registry Number" xref: CiteXplore:17103372 "PubMed citation" xref: ChemIDplus:78-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00546 "KEGG COMPOUND" xref: KEGG COMPOUND:78-98-8 "CAS Registry Number" is_a: CHEBI:27659 is_a: CHEBI:26282 [Term] id: CHEBI:51283 name: hydroxypyruvaldehyde phosphate def: "A 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position." [] synonym: "2,3-dioxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxypyruvaldehyde phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NZAAQWRNVFEKME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16849 "KEGG COMPOUND" is_a: CHEBI:27659 relationship: is_conjugate_acid_of CHEBI:58860 [Term] id: CHEBI:46660 name: hydroxypyruvaldehyde def: "A ketoaldotriose that has formula C3H4O3." [] synonym: "2,3-dihydroxyacrolein" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O3" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPAWRLRMTZCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:997-10-4 "CAS Registry Number" xref: Beilstein:1901779 "Beilstein Registry Number" is_a: CHEBI:33923 is_a: CHEBI:27659 [Term] id: CHEBI:25038 name: lilac aldehyde def: "An aldehyde that has formula C10H16O2." [] synonym: "2-(5-ethenyl-5-methyltetrahydrofuran-2-yl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propanal" RELATED [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(C)C1CCC(C)(O1)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZQHCLBLRWNMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1618572 "Beilstein Registry Number" is_a: CHEBI:17478 [Term] id: CHEBI:27733 name: (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal alt_id: CHEBI:6460 def: "A lilac aldehyde that has formula C10H16O2." [] synonym: "(2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal" EXACT [IUPAC:] synonym: "(2R)-2-[(2S,5S)-5-ethenyl-5-methyltetrahydrofuran-2-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Lilac aldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZQHCLBLRWNMJ-LPEHRKFASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:81967-88-6 "CAS Registry Number" xref: KEGG COMPOUND:C08498 "KEGG COMPOUND" is_a: CHEBI:25038 [Term] id: CHEBI:25074 name: long-chain aldehydes is_a: CHEBI:17478 [Term] id: CHEBI:17034 name: octadecanal alt_id: CHEBI:7722 alt_id: CHEBI:25628 alt_id: CHEBI:14679 def: "An aldehyde that has formula C18H36O." [] synonym: "stearaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecanal" EXACT [KEGG COMPOUND:] synonym: "C18H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWQKRXKHIRPJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA06000098 "LIPID MAPS instance" xref: KEGG COMPOUND:C01838 "KEGG COMPOUND" xref: KEGG COMPOUND:638-66-4 "CAS Registry Number" is_a: CHEBI:17478 [Term] id: CHEBI:28235 name: p-Anisaldehyde alt_id: CHEBI:10619 alt_id: CHEBI:25819 is_a: CHEBI:17478 [Term] id: CHEBI:15421 name: perillyl aldehyde alt_id: CHEBI:25938 alt_id: CHEBI:14773 alt_id: CHEBI:8023 def: "An aldehyde that has formula C10H14O." [] synonym: "p-mentha-1,8-dien-7-al" RELATED [NIST Chemistry WebBook:] synonym: "perillic aldehyde" RELATED [ChemIDplus:] synonym: "perillal" RELATED [NIST Chemistry WebBook:] synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "perillylaldehyde" RELATED [ChEBI:] synonym: "4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde" RELATED [ChEBI:] synonym: "Perillyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "Perillaldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1=CCC(CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2111-75-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090010 "LIPID MAPS instance" xref: ChEMBL:617995 "ChEMBL COMPOUND" xref: UM-BBD:c0666 "UM-BBD compID" xref: ChemIDplus:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C02576 "KEGG COMPOUND" is_a: CHEBI:17478 relationship: has_role CHEBI:27311 [Term] id: CHEBI:26282 name: propanals is_a: CHEBI:17478 [Term] id: CHEBI:18090 name: 3-aminopropanal alt_id: CHEBI:19966 alt_id: CHEBI:11758 alt_id: CHEBI:1455 def: "A propanal having an amino substituent at the 3-position" [] synonym: "3-Aminopropionaldehyde" RELATED [ChemIDplus:] synonym: "3-aminopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminopropanal" EXACT [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1738024 "Beilstein Registry Number" xref: ChemIDplus:352-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C02229 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58374 is_a: CHEBI:26282 [Term] id: CHEBI:17871 name: 3-hydroxypropanal alt_id: CHEBI:11835 alt_id: CHEBI:1552 alt_id: CHEBI:20078 def: "A propanal that has formula C3H6O2." [] synonym: "3-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanal" EXACT [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00969 "KEGG COMPOUND" xref: KEGG COMPOUND:2134-29-4 "CAS Registry Number" is_a: CHEBI:26282 [Term] id: CHEBI:19952 name: 3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde is_a: CHEBI:26282 [Term] id: CHEBI:18419 name: lactaldehyde alt_id: CHEBI:11015 alt_id: CHEBI:6349 alt_id: CHEBI:24994 def: "A propanal that has formula C3H6O2." [] synonym: "2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05999 "KEGG COMPOUND" xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" is_a: CHEBI:26282 [Term] id: CHEBI:17167 name: (R)-lactaldehyde alt_id: CHEBI:340 alt_id: CHEBI:18683 alt_id: CHEBI:11000 def: "A lactaldehyde that has formula C3H6O2." [] synonym: "(2R)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "D-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "D-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "D-lactaldehyde" RELATED [ChEBI:] synonym: "D-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "(R)-lactaldehyde" EXACT [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00937 "KEGG COMPOUND" is_a: CHEBI:18419 [Term] id: CHEBI:18041 name: (S)-lactaldehyde alt_id: CHEBI:421 alt_id: CHEBI:11064 alt_id: CHEBI:18782 alt_id: CHEBI:13130 def: "A lactaldehyde that has formula C3H6O2." [] synonym: "(2S)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "(S)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "L-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "(S)-lactaldehyde" EXACT [ChEBI:] synonym: "L-lactaldehyde" RELATED [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C00424 "KEGG COMPOUND" is_a: CHEBI:18419 [Term] id: CHEBI:17153 name: propanal alt_id: CHEBI:14898 alt_id: CHEBI:41359 alt_id: CHEBI:8468 alt_id: CHEBI:26281 alt_id: CHEBI:45052 def: "An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals." [] synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Propylic aldehyde" RELATED [ChemIDplus:] synonym: "Methylacetaldehyde" RELATED [ChemIDplus:] synonym: "Propionic aldehyde" RELATED [ChemIDplus:] synonym: "Propional" RELATED [ChemIDplus:] synonym: "n-Propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-Propanal" RELATED [ChemIDplus:] synonym: "Propanaldehyde" RELATED [ChemIDplus:] synonym: "Propaldehyde" RELATED [ChemIDplus:] synonym: "C2H5CHO" RELATED [NIST Chemistry WebBook:] synonym: "Propyl aldehyde" RELATED [ChemIDplus:] synonym: "Propylaldehyde" RELATED [ChemIDplus:] synonym: "1-Propanal" RELATED [NIST Chemistry WebBook:] synonym: "Aldehyde propionique" RELATED [ChemIDplus:] synonym: "Propanal" EXACT [KEGG COMPOUND:] synonym: "Propionaldehyde" RELATED [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21568340 "PubMed citation" xref: NIST Chemistry WebBook:123-38-6 "CAS Registry Number" xref: MetaCyc:CPD-665 "MetaCyc" xref: Wikipedia:Propanal "Wikipedia" xref: Reaxys:506010 "Reaxys Registry Number" xref: ChemIDplus:123-38-6 "CAS Registry Number" xref: HMDB:HMDB03366 "HMDB" xref: ChEMBL:116880 "ChEMBL COMPOUND" xref: CiteXplore:20097366 "PubMed citation" xref: PDBeChem:CBG "PDBeChem" xref: KEGG COMPOUND:C00479 "KEGG COMPOUND" xref: KEGG COMPOUND:123-38-6 "CAS Registry Number" xref: ChEBI:c0207 "UM-BBD compID" is_a: CHEBI:26282 [Term] id: CHEBI:49017 name: 3-methylthiopropanal def: "An alkyl sulfide that has formula C4H8OS." [] synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "4-Thiapentanal" RELATED [ChemIDplus:] synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus:] synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "methional" RELATED [ChemIDplus:] synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus:] synonym: "C4H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CLUWOWRTHNNBBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3268-49-3 "CAS Registry Number" xref: ChEMBL:294255 "ChEMBL COMPOUND" xref: Beilstein:1739289 "Beilstein Registry Number" relationship: has_role CHEBI:49023 relationship: has_functional_parent CHEBI:17153 is_a: CHEBI:22327 [Term] id: CHEBI:43229 name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal is_a: CHEBI:38418 is_a: CHEBI:26282 [Term] id: CHEBI:48943 name: isobutyraldehyde def: "A propanal that has formula C4H8O." [] synonym: "2-methylpropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutanal" RELATED [ChemIDplus:] synonym: "alpha-methylpropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "isobutylaldehyde" RELATED [ChemIDplus:] synonym: "isobutyric aldehyde" RELATED [ChemIDplus:] synonym: "2-methylpropionaldehyde" RELATED [ChemIDplus:] synonym: "C4H8O" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1658 "Gmelin Registry Number" xref: ChEMBL:927901 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-84-2 "CAS Registry Number" xref: Beilstein:605330 "Beilstein Registry Number" xref: ChemIDplus:78-84-2 "CAS Registry Number" is_a: CHEBI:26282 [Term] id: CHEBI:17502 name: 2-methylpropanal oxime alt_id: CHEBI:1210 alt_id: CHEBI:11625 alt_id: CHEBI:19708 def: "An aldoxime derived from 2-methylpropanal." [] synonym: "2-methyl-1-propanal oxime" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-methylpropanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutylaldoxime" RELATED [NIST Chemistry WebBook:] synonym: "1-(hydroxyimino)-2-methylpropane" RELATED [ChEBI:] synonym: "isobutanal oxime" RELATED [NIST Chemistry WebBook:] synonym: "Isobutyraldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropanal oxime" EXACT [KEGG COMPOUND:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=NO)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJPAKDNFZLSMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209325 "Beilstein Registry Number" xref: NIST Chemistry WebBook:151-00-8 "CAS Registry Number" xref: Gmelin:217530 "Gmelin Registry Number" xref: KEGG COMPOUND:C03219 "KEGG COMPOUND" xref: KEGG COMPOUND:151-00-8 "CAS Registry Number" xref: ChemIDplus:151-00-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:48943 is_a: CHEBI:22307 [Term] id: CHEBI:16616 name: 2-methylpropanal O-methyloxime alt_id: CHEBI:19707 alt_id: CHEBI:1209 alt_id: CHEBI:11624 def: "An oxime O-ether that has formula C5H11NO." [] synonym: "N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropanal O-methyloxime" EXACT [KEGG COMPOUND:] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=NOC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDHKWDASNPZLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17502 is_a: CHEBI:36816 [Term] id: CHEBI:35961 name: (1E)-2-methylpropanal O-methyloxime def: "A 2-methylpropanal O-methyloxime that has formula C5H11NO." [] synonym: "(1E)-N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C(C)C)=N/OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDHKWDASNPZLC-GQCTYLIASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8477792 "Beilstein Registry Number" is_a: CHEBI:16616 [Term] id: CHEBI:61143 name: (E)-2-methylpropanal oxime def: "A 2-methylpropanal oxime in which the oxime double bond has E geometry." [] synonym: "(E)-2-methylpropionaldoxime" RELATED [ChEBI:] synonym: "(E)-isobutyraldehyde oxime" RELATED [ChEBI:] synonym: "(1E)-N-hydroxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutyraldehyde (E)-oxime" RELATED [ChEBI:] synonym: "(E)-2-methylpropionaldehyde oxime" RELATED [ChEBI:] synonym: "(E)-isobutyraldoxime" RELATED [ChEBI:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C(C)C)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJPAKDNFZLSMV-HWKANZROSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1209326 "Reaxys Registry Number" is_a: CHEBI:17502 [Term] id: CHEBI:61144 name: (Z)-2-methylpropanal oxime def: "A 2-methylpropanal oxime in which the oxime double bond has Z geometry." [] synonym: "(Z)-2-methylpropionaldehyde oxime" RELATED [ChEBI:] synonym: "(Z)-isobutyraldoxime" RELATED [ChEBI:] synonym: "(1Z)-N-hydroxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-methylpropionaldoxime" RELATED [ChEBI:] synonym: "(Z)-isobutyraldehyde oxime" RELATED [ChEBI:] synonym: "isobutyraldehyde (Z)-oxime" RELATED [ChEBI:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C(C)C)=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJPAKDNFZLSMV-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720116 "Reaxys Registry Number" is_a: CHEBI:17502 [Term] id: CHEBI:26643 name: semialdehyde def: "Class of organic compounds containing one carboxy group and one aldehyde group." [] synonym: "Semialdehyd" RELATED [ChEBI:] synonym: "semialdehydes" RELATED [ChEBI:] synonym: "semialdehyde" EXACT [ChEBI:] is_a: CHEBI:17478 is_a: CHEBI:25384 [Term] id: CHEBI:22266 name: adipate semialdehyde is_a: CHEBI:26643 [Term] id: CHEBI:22490 name: aminoadipate semialdehyde is_a: CHEBI:22266 [Term] id: CHEBI:20537 name: 5-adenyl-L-2-aminoadipate 6-semialdehyde is_a: CHEBI:22490 [Term] id: CHEBI:24313 name: glutamic semialdehyde is_a: CHEBI:26643 [Term] id: CHEBI:24312 name: glutamate semialdehyde is_a: CHEBI:24313 [Term] id: CHEBI:27809 name: L-4-hydroxyglutamic semialdehyde alt_id: CHEBI:6169 alt_id: CHEBI:21213 def: "A glutamic semialdehyde that has formula C5H9NO4." [] synonym: "(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-hydroxy-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "4-amino-3,4-dideoxy-D-erythro-penturonic acid" RELATED [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C[C@@H](O)C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1706756 "Beilstein Registry Number" xref: KEGG COMPOUND:C05938 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:62637 is_a: CHEBI:24313 [Term] id: CHEBI:17232 name: L-glutamic 5-semialdehyde alt_id: CHEBI:6225 alt_id: CHEBI:13109 alt_id: CHEBI:21302 def: "A glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid." [] synonym: "(2S)-2-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "L-Glutamate gamma-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-Glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1704370 "Beilstein Registry Number" xref: KEGG COMPOUND:C01165 "KEGG COMPOUND" xref: ChemIDplus:496-92-4 "CAS Registry Number" relationship: is_tautomer_of CHEBI:58066 is_a: CHEBI:24313 [Term] id: CHEBI:16319 name: 2-acetamido-5-oxopentanoic acid alt_id: CHEBI:21551 alt_id: CHEBI:7152 alt_id: CHEBI:12461 alt_id: CHEBI:12577 alt_id: CHEBI:11493 def: "A glutamic semialdehyde that has formula C7H11NO4." [] synonym: "(2S)-2-acetamido-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-5-oxovaleric acid" RELATED [ChEBI:] synonym: "N-acetyl-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29123 is_a: CHEBI:24313 [Term] id: CHEBI:27657 name: N-succinyl-L-glutamic 5-semialdehyde alt_id: CHEBI:21820 alt_id: CHEBI:7374 def: "A glutamic semialdehyde that has formula C9H13NO6." [] synonym: "(2S)-2-[(3-carboxypropanoyl)amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "N-(3-carboxypropanoyl)-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Succinyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05932 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58520 is_a: CHEBI:24313 [Term] id: CHEBI:18051 name: L-aspartic 4-semialdehyde alt_id: CHEBI:21245 alt_id: CHEBI:13087 alt_id: CHEBI:6194 def: "A semialdehyde that has formula C4H7NO3." [] synonym: "(2S)-2-amino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Aspartic 4-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:13086 relationship: is_tautomer_of CHEBI:537519 is_a: CHEBI:26643 [Term] id: CHEBI:25422 name: muconate semialdehyde is_a: CHEBI:26643 [Term] id: CHEBI:18634 name: (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde is_a: CHEBI:25422 [Term] id: CHEBI:16098 name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:1773 alt_id: CHEBI:20292 alt_id: CHEBI:11937 def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." [] synonym: "(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4Z)-4-(L-alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:] synonym: "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEGJFDTWWXQES-QTWONPPNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04796 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57639 is_a: CHEBI:18634 [Term] id: CHEBI:17671 name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:12093 alt_id: CHEBI:2023 alt_id: CHEBI:20529 def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." [] synonym: "(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPFPZKGGMKELA-WEBQFGJISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04797 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58227 is_a: CHEBI:18634 [Term] id: CHEBI:23022 name: carboxy-2-hydroxymuconate semialdehyde is_a: CHEBI:25422 [Term] id: CHEBI:18003 name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid alt_id: CHEBI:1465 alt_id: CHEBI:11762 alt_id: CHEBI:19973 def: "A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position." [] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=QTJJMXJJLLAWNP-OMUGJNSGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04480 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58346 is_a: CHEBI:23022 [Term] id: CHEBI:18046 name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:11966 alt_id: CHEBI:1793 alt_id: CHEBI:11968 alt_id: CHEBI:20325 def: "A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position." [] synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "2-hydroxy-4-carboxymuconate semialdehyde" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\O)=C/C(=C\\C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMOLPRSDGXHCY-CLLRDSTBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04484 "KEGG COMPOUND" xref: KEGG COMPOUND:28345-81-5 "CAS Registry Number" xref: ChEBI:c0192 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:58358 is_a: CHEBI:23022 [Term] id: CHEBI:26805 name: succinate semialdehyde is_a: CHEBI:26643 [Term] id: CHEBI:22454 name: alpha-hydroxymethyl succinate semialdehyde is_a: CHEBI:26805 [Term] id: CHEBI:16265 name: succinic semialdehyde alt_id: CHEBI:15126 alt_id: CHEBI:9305 alt_id: CHEBI:26804 def: "A succinate semialdehyde that has formula C4H6O3." [] synonym: "succinaldehydic acid" RELATED [ChemIDplus:] synonym: "3-formylpropionic acid" RELATED [ChemIDplus:] synonym: "semialdehyde succinique" RELATED [ChEBI:] synonym: "3-formylpropanoic acid" RELATED [ChemIDplus:] synonym: "succinic acid semialdehyde" RELATED [ChemIDplus:] synonym: "beta-formylpropionic acid" RELATED [ChemIDplus:] synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic semialdehyde" EXACT [UniProt:] synonym: "Succinic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "Succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1745187 "Beilstein Registry Number" xref: KEGG COMPOUND:692-29-5 "CAS Registry Number" xref: KEGG COMPOUND:C00232 "KEGG COMPOUND" xref: UM-BBD:c0311 "UM-BBD compID" xref: ChemIDplus:692-29-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57706 is_a: CHEBI:26805 [Term] id: CHEBI:38436 name: muconic semialdehyde is_a: CHEBI:26643 [Term] id: CHEBI:17142 name: 5-formyl-2-hydroxyhepta-2,4-dienedioic acid alt_id: CHEBI:11586 alt_id: CHEBI:1129 alt_id: CHEBI:27029 alt_id: CHEBI:12114 def: "A muconic semialdehyde that has formula C8H8O6." [] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Carboxymethyl-2-hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(\\CC(O)=O)=C/C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXIEJRQAIHYPN-IOBHVTPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04642 "KEGG COMPOUND" xref: KEGG COMPOUND:2461-62-3 "CAS Registry Number" xref: ChEBI:c0305 "UM-BBD compID" is_a: CHEBI:38436 relationship: is_conjugate_acid_of CHEBI:58030 [Term] id: CHEBI:18301 name: cis,trans-4-hydroxymuconic semialdehyde alt_id: CHEBI:23261 alt_id: CHEBI:12011 alt_id: CHEBI:10452 def: "A muconic semialdehyde that has formula C6H6O4." [] synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [IUPAC:] synonym: "cis,trans-4-hydroxymuconic semialdehyde" EXACT [ChEBI:] synonym: "4-hydroxymuconic semialdehyde" RELATED [UniProt:] synonym: "cis,trans-4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(O)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOJKLHNRGFVOS-REDYYMJGSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0262 "UM-BBD compID" xref: KEGG COMPOUND:C06603 "KEGG COMPOUND" is_a: CHEBI:38436 relationship: is_conjugate_acid_of CHEBI:58434 [Term] id: CHEBI:17236 name: 2-hydroxy-6-oxohexa-2,4-dienoic acid alt_id: CHEBI:11599 alt_id: CHEBI:19653 alt_id: CHEBI:1168 def: "A muconic semialdehyde having a hydroxy substituent at the 2-position." [] synonym: "2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxymuconic semialdehyde" RELATED [ChEBI:] synonym: "2-Hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=KGLCZTRXNNGESL-WFTYEQLWSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0107 "UM-BBD compID" xref: KEGG COMPOUND:3270-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00682 "KEGG COMPOUND" is_a: CHEBI:38436 relationship: is_conjugate_acid_of CHEBI:58068 [Term] id: CHEBI:28027 name: 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde alt_id: CHEBI:1131 alt_id: CHEBI:19614 def: "A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position." [] synonym: "(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(\\C)=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=ADNFTGVUUFRKSK-JGDUWUCISA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C06760 "KEGG COMPOUND" is_a: CHEBI:38436 [Term] id: CHEBI:15745 name: 2-aminomuconic 6-semialdehyde alt_id: CHEBI:19474 alt_id: CHEBI:11525 alt_id: CHEBI:1022 alt_id: CHEBI:11526 def: "A muconic semialdehyde having a 2-amino substituent." [] synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminomuconic semialdehyde" RELATED [ChEBI:] synonym: "2-Aminomuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Aminomuconate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C/C=C(/N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0318 "UM-BBD compID" xref: KEGG COMPOUND:C03824 "KEGG COMPOUND" is_a: CHEBI:38436 relationship: is_conjugate_acid_of CHEBI:57495 [Term] id: CHEBI:28642 name: 5-chloro-2-hydroxymuconic semialdehyde alt_id: CHEBI:20558 alt_id: CHEBI:2042 is_a: CHEBI:36683 is_a: CHEBI:38436 [Term] id: CHEBI:39153 name: 5-oxopentanoic acid alt_id: CHEBI:39151 alt_id: CHEBI:2115 def: "An oxopentanoic acid with the oxo group in the 5-position." [] synonym: "5-Oxo-valeriansaeure" RELATED [ChEBI:] synonym: "2-formylethylacetic acid" RELATED [ChEBI:] synonym: "5-oxo-valeric acid" RELATED [ChEBI:] synonym: "4-formylbutyric acid" RELATED [ChemIDplus:] synonym: "5-oxovaleric acid" RELATED [ChEBI:] synonym: "5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1747012 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01060161 "LIPID MAPS instance" xref: ChemIDplus:5746-02-1 "CAS Registry Number" xref: Beilstein:1747012 "Beilstein Registry Number" xref: KEGG COMPOUND:C03273 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16120 is_a: CHEBI:26666 is_a: CHEBI:59202 is_a: CHEBI:25799 is_a: CHEBI:26643 [Term] id: CHEBI:17960 name: 3-oxopropanoic acid alt_id: CHEBI:1651 def: "A semialdehyde that has formula C3H4O3." [] synonym: "formylacetic acid" RELATED [ChEBI:] synonym: "3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "malonic semialdehyde" RELATED [ChemIDplus:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1741700 "Beilstein Registry Number" xref: Gmelin:164397 "Gmelin Registry Number" xref: ChemIDplus:926-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C00222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:26643 relationship: is_conjugate_acid_of CHEBI:33190 [Term] id: CHEBI:17130 name: 10-oxocapric acid alt_id: CHEBI:19116 alt_id: CHEBI:707 alt_id: CHEBI:11307 def: "A capric acid derivative carrying an oxo group at position 10." [] synonym: "sebacic semialdehyde" RELATED [ChEBI:] synonym: "10-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-formylpelargonic acid" RELATED [ChEBI:] synonym: "9-aldehydononanoic acid" RELATED [ChEBI:] synonym: "9-formylnonanoic acid" RELATED [ChemIDplus:] synonym: "sebacaldehydic acid" RELATED [ChEBI:] synonym: "omega-oxocapric acid" RELATED [ChEBI:] synonym: "omega-oxodecanoic acid" RELATED [ChEBI:] synonym: "10-oxodecanoic acid" RELATED [UniProt:] synonym: "C10H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FYURGFQVSMALOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1766800 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060078 "LIPID MAPS instance" xref: ChemIDplus:5578-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C02217 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:35871 is_a: CHEBI:26643 relationship: is_conjugate_acid_of CHEBI:58022 is_a: CHEBI:59644 is_a: CHEBI:59554 [Term] id: CHEBI:16891 name: glyoxylic acid alt_id: CHEBI:42767 alt_id: CHEBI:24421 alt_id: CHEBI:5509 def: "Acetic acid bearing an oxo group at the alpha carbon atom." [] synonym: "formylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-ketoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "oxoethanoic acid" RELATED [ChemIDplus:] synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyoxylsaeure" RELATED [ChEBI:] synonym: "oxalaldehydic acid" RELATED [ChemIDplus:] synonym: "Glyoxalsaeure" RELATED [ChEBI:] synonym: "GLYOXYLIC ACID" EXACT [PDBeChem:] synonym: "Glyoxylic acid" EXACT [KEGG COMPOUND:] synonym: "Glyoxylate" RELATED [KEGG COMPOUND:] synonym: "Glyoxalate" RELATED [KEGG COMPOUND:] synonym: "C2H2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:298-12-4 "CAS Registry Number" xref: ChEMBL:744084 "ChEMBL COMPOUND" xref: Beilstein:741891 "Beilstein Registry Number" xref: Gmelin:25752 "Gmelin Registry Number" xref: PDBeChem:GLV "PDBeChem" xref: ChemIDplus:298-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C00048 "KEGG COMPOUND" xref: KEGG COMPOUND:298-12-4 "CAS Registry Number" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:36655 is_a: CHEBI:26643 [Term] id: CHEBI:18280 name: phenylglyoxylic acid alt_id: CHEBI:10323 alt_id: CHEBI:39582 alt_id: CHEBI:25993 def: "A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group." [] synonym: "alpha-ketophenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2-phenylacetic acid" RELATED [ChemIDplus:] synonym: "oxo(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzeneglyoxylic acid" RELATED [ChemIDplus:] synonym: "2-phenylethanoic acid" RELATED [ChemIDplus:] synonym: "Benzoylformate" RELATED [KEGG COMPOUND:] synonym: "alpha-Oxo-benzeneacetic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylglyoxylic acid" EXACT [KEGG COMPOUND:] synonym: "Benzoylformic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "BENZOYL-FORMIC ACID" RELATED [PDBeChem:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:190585 "ChEMBL COMPOUND" xref: Gmelin:102031 "Gmelin Registry Number" xref: Beilstein:606718 "Beilstein Registry Number" xref: NIST Chemistry WebBook:611-73-4 "CAS Registry Number" xref: Reaxys:606718 "Reaxys Registry Number" xref: KEGG COMPOUND:C02137 "KEGG COMPOUND" xref: KEGG COMPOUND:611-73-4 "CAS Registry Number" xref: PDBeChem:173 "PDBeChem" xref: ChemIDplus:611-73-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16891 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:36656 [Term] id: CHEBI:28719 name: 4-hydroxyphenylglyoxylic acid alt_id: CHEBI:20424 alt_id: CHEBI:12000 alt_id: CHEBI:1880 def: "A phenol that has formula C8H6O4." [] synonym: "(4-hydroxyphenyl)(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylglyoxylic acid" EXACT [ChemIDplus:] synonym: "Pisolithin A" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoylformate" RELATED [ChEBI:] synonym: "4-hydroxyphenylglyoxylate" RELATED [ChEBI:] synonym: "4-Hydroxyphenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxybenzoylformate" RELATED [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFJZKUFXHWWAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15573-67-8 "CAS Registry Number" xref: ChEMBL:311946 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03590 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16891 relationship: is_conjugate_acid_of CHEBI:58586 is_a: CHEBI:33853 [Term] id: CHEBI:53274 name: glyoxylate ester def: "An ester of glyoxylic acid." [] synonym: "glyoxylate esters" RELATED [ChEBI:] synonym: "C2HO3R" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:16891 [Term] id: CHEBI:53275 name: ethyl glyoxylate def: "The ethyl ester of glyoxylic acid." [] synonym: "2-oxoacetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "ethyl oxoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPFRRFGLYGEJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:924-44-7 "CAS Registry Number" xref: Beilstein:1209486 "Beilstein Registry Number" is_a: CHEBI:53274 [Term] id: CHEBI:27821 name: (S)-methylmalonaldehydic acid alt_id: CHEBI:18789 alt_id: CHEBI:427 def: "2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre." [] synonym: "(2S)-2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4364493 "Beilstein Registry Number" xref: KEGG COMPOUND:C06002 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:16256 is_a: CHEBI:26643 relationship: is_conjugate_acid_of CHEBI:62413 [Term] id: CHEBI:27262 name: valeraldehyde is_a: CHEBI:17478 [Term] id: CHEBI:20321 name: 4-aminovaleraldehyde is_a: CHEBI:27262 [Term] id: CHEBI:24303 name: glucuronosyl group is_a: CHEBI:27207 [Term] id: CHEBI:24307 name: D-glucuronoyl group synonym: "glucuronoyl group" RELATED [ChEBI:] synonym: "D-glucuronoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24363 name: glyceroyl 2,3-dihydroxypropanoyl group is_a: CHEBI:27207 [Term] id: CHEBI:24364 name: glyceryl group synonym: "1,2,3-propanetriyl" RELATED [ChEBI:] synonym: "glyceryl" RELATED [ChEBI:] synonym: "propane-1,2,3-triyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24365 name: glycidoyl 2,3-epoxypropanoyl group is_a: CHEBI:27207 [Term] id: CHEBI:30884 name: glycoloyl group alt_id: CHEBI:19631 alt_id: CHEBI:24394 synonym: "Gc" RELATED [CBN:] synonym: "glycolyl" RELATED [ChEBI:] synonym: "glycoloyl" RELATED [CBN:] synonym: "hydroxyacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24408 name: glycosyloxy group is_a: CHEBI:27207 [Term] id: CHEBI:24292 name: beta-D-glucopyranosyloxy group synonym: "glucosyloxy group" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24408 [Term] id: CHEBI:24492 name: hemicystyl group is_a: CHEBI:27207 [Term] id: CHEBI:25353 name: mevalonoyl group is_a: CHEBI:27207 [Term] id: CHEBI:25417 name: montanoyl group synonym: "CH3-[CH2]26-CO-" RELATED [IUPAC:] synonym: "Mon" RELATED [CBN:] synonym: "octacosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "montanoyl" RELATED [CBN:] synonym: "C28H55O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:25433 name: muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-D-glucos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "muramyl" RELATED [ChEBI:] synonym: "muramyl group" EXACT [ChEBI:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:25613 name: nucleotidyl group is_a: CHEBI:27207 [Term] id: CHEBI:22263 name: 5'-adenylyl group synonym: "adenylyl group" RELATED [ChEBI:] synonym: "5'-adenylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:23526 name: 5'-cytidylyl group synonym: "5'-cytidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidylyl group" RELATED [ChEBI:] synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:27003 name: 5'-thymidylyl group synonym: "thymidylyl group" RELATED [ChEBI:] synonym: "5'-thymidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:27244 name: 5'-uridylyl group synonym: "uridylyl group" RELATED [ChEBI:] synonym: "5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 relationship: is_conjugate_acid_of CHEBI:64425 [Term] id: CHEBI:24460 name: 5'-guanylyl group synonym: "5'-guanylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "guanylyl group" RELATED [ChEBI:] synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:26569 name: 5'-ribothymidylyl group synonym: "ribothymidylyl group" RELATED [ChEBI:] synonym: "5-methyl-5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:33512 name: 5'-inosinylyl group synonym: "5'-inosinylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "inosinylyl group" RELATED [ChEBI:] synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:64425 name: 5'-uridylyl(1-) group def: "A nucleotidyl group that is the 5'-uridylyl group in which a proton has been removed from the phosphonate group." [] synonym: "uridylyl group(1-)" RELATED [ChEBI:] synonym: "5'-uridylyl" RELATED [UniProt:] synonym: "5'-uridylyl group (-1)" RELATED [ChEBI:] synonym: "uridylyl(1-) group" RELATED [ChEBI:] synonym: "5'-uridylyl group(1-)" RELATED [ChEBI:] synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:27244 is_a: CHEBI:25613 [Term] id: CHEBI:25850 name: pantothenyl group is_a: CHEBI:27207 [Term] id: CHEBI:25851 name: pantoyl group synonym: "pantoyl" RELATED [ChEBI:] synonym: "2,4-dihydroxy-3,3-dimethylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:14737 [Term] id: CHEBI:25907 name: peptidyl group is_a: CHEBI:27207 [Term] id: CHEBI:26096 name: phthalyl group def: "A univalent carboacyl group formed by removal of an OH from one of the carboxyl groups of phthalic acid." [] synonym: "Pht-" RELATED [JCBN:] synonym: "2-carboxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phthalyl" RELATED [JCBN:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:7400667 "PubMed citation" is_a: CHEBI:27207 [Term] id: CHEBI:26294 name: propionyl group synonym: "propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Pp" RELATED [CBN:] synonym: "CH3-CH2-CO-" RELATED [IUPAC:] synonym: "propionyl" RELATED [CBN:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30768 [Term] id: CHEBI:45360 name: pyruvoyl group synonym: "PYRUVOYL GROUP" EXACT [PDBeChem:] synonym: "pyruvoyl group" EXACT [UniProt:] synonym: "CH3-CO-CO-" RELATED [IUPAC:] synonym: "2-oxopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:PVL "PDBeChem" relationship: is_substituent_group_from CHEBI:32816 relationship: has_functional_parent CHEBI:26294 is_a: CHEBI:27207 [Term] id: CHEBI:26539 name: retinoyl group synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "retinoyl" RELATED [ChEBI:] synonym: "C20C27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:26670 name: sialoyl group def: "The acyl group derived from any of the sialic acids by removal of the hydroxy group from its carboxy group." [] is_a: CHEBI:27207 [Term] id: CHEBI:26810 name: 3-carboxypropanoyl group synonym: "3-carboxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxypropionyl group" RELATED [ChEBI:] synonym: "succinyl group" RELATED [ChEBI:] synonym: "succinyl" RELATED [ChEBI:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:15741 [Term] id: CHEBI:27107 name: trienoyl group is_a: CHEBI:27207 [Term] id: CHEBI:30692 name: anilinocarbonyl group alt_id: CHEBI:22560 alt_id: CHEBI:2731 synonym: "anilinocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:26379 name: pteroyl group synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:30871 name: oxalo group synonym: "oxalyl" RELATED [IUBMB:] synonym: "HO-CO-CO-" RELATED [ChEBI:] synonym: "oxalo" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxycarbonyl" RELATED [IUPAC:] synonym: "-CO-COOH" RELATED [ChEBI:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:16995 [Term] id: CHEBI:37953 name: 3-carboxyprop-2-enoyl group synonym: "3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CO-CH=CH-COOH" RELATED [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22958 is_a: CHEBI:27207 [Term] id: CHEBI:25122 name: (Z)-3-carboxyprop-2-enoyl group synonym: "maleyl group" RELATED [ChEBI:] synonym: "maleyl" RELATED [JCBN:] synonym: "Mal-" RELATED [JCBN:] synonym: "(2Z)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18300 is_a: CHEBI:37953 [Term] id: CHEBI:24126 name: (E)-3-carboxyprop-2-enoyl group synonym: "(2E)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18012 is_a: CHEBI:37953 [Term] id: CHEBI:48625 name: 2,6-dichlorobenzoyl group synonym: "2,6-dichlorobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48623 is_a: CHEBI:27207 [Term] id: CHEBI:48523 name: 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid def: "A quinoline that has formula C25H15Cl4NO4." [] synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "C25H15Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBLCKIMIXLBMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48625 relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:30701 name: alpha-muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-alpha-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-muramyl" RELATED [ChEBI:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:30702 name: beta-muramyl group synonym: "beta-muramyl" RELATED [ChEBI:] synonym: "(2R)-2-(2-amino-2-deoxy-beta-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:50488 name: dihydrolipoyl group synonym: "6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:50561 name: sinapoyl group synonym: "(1E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxoprop-1-en-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11O4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15714 is_a: CHEBI:27207 [Term] id: CHEBI:50650 name: carboxyacetyl group alt_id: CHEBI:60339 def: "The univalent carboacyl group formed by loss of -OH from one of the carboxy groups of malonic acid." [] synonym: "malonyl" RELATED [ChEBI:] synonym: "malonyl residue" RELATED [ChEBI:] synonym: "carboxyacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30794 [Term] id: CHEBI:51911 name: 6-dimethylamino-2-naphthoyl group synonym: "[6-(dimethylamino)naphthalen-2-yl]carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(dimethylamino)-2-naphthoyl" RELATED [ChEBI:] synonym: "C13H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:51912 is_a: CHEBI:52675 [Term] id: CHEBI:52738 name: aroyl group def: "A univalent carboacyl group formed by loss of -OH from the carboxy group of an arene- or heteroarenecarboxylic acid." [] is_a: CHEBI:27207 [Term] id: CHEBI:52671 name: naphthoyl group def: "An undefined naphthalenecarbonyl group" [] synonym: "C11H7O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25483 is_a: CHEBI:52738 [Term] id: CHEBI:52675 name: 2-naphthoyl group def: "A naphthoyl group having the carbonyl substituent in the 2-position." [] synonym: "naphthalene-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52671 relationship: is_substituent_group_from CHEBI:36106 [Term] id: CHEBI:52676 name: 1-naphthoyl group def: "A naphthoyl group having the carbonyl substituent in the 1-position." [] synonym: "naphthalene-1-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52671 relationship: is_substituent_group_from CHEBI:36466 [Term] id: CHEBI:60546 name: p-nitrobenzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 4-nitrobenzoic acid." [] synonym: "4-(nitrophenyl)carbonyl" RELATED [ChEBI:] synonym: "p-(nitrophenyl)carbonyl" RELATED [ChEBI:] synonym: "p-nitrobenzoyl" RELATED [ChEBI:] synonym: "4-nitrobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO3" RELATED FORMULA [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" is_a: CHEBI:52738 relationship: is_substituent_group_from CHEBI:262350 [Term] id: CHEBI:60717 name: 4-chlorobenzoyl group def: "An aroyl group formed by removing the OH from the carboxy group of 4-chlorobenzoic acid." [] synonym: "4-chlorobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chlorobenzoyl group" RELATED [ChEBI:] synonym: "para-chlorobenzoyl group" RELATED [ChEBI:] synonym: "C7H4ClO" RELATED FORMULA [ChEBI:] xref: CiteXplore:13704282 "PubMed citation" is_a: CHEBI:52738 relationship: is_substituent_group_from CHEBI:30747 [Term] id: CHEBI:60718 name: 2-chlorobenzoyl group def: "An aroyl group formed by removing the OH from the carboxy group of 2-chlorobenzoic acid." [] synonym: "ortho-chlorobenzoyl group" RELATED [ChEBI:] synonym: "2-chlorobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "o-chlorobenzoyl group" RELATED [ChEBI:] synonym: "C7H4ClO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52738 relationship: is_substituent_group_from CHEBI:30793 [Term] id: CHEBI:60661 name: 2-(trifluoromethyl)benzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 2-(trifluoromethyl)benzoic acid." [] synonym: "o-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "2-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "ortho-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "2-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "o-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "C8H4F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: has_role CHEBI:59174 relationship: is_substituent_group_from CHEBI:60694 is_a: CHEBI:52738 [Term] id: CHEBI:60662 name: 3-(trifluoromethyl)benzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 3-(trifluoromethyl)benzoic acid." [] synonym: "3-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "meta-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "3-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "m-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "m-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "C8H4F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: is_substituent_group_from CHEBI:60695 is_a: CHEBI:52738 [Term] id: CHEBI:60663 name: 4-(trifluoromethyl)benzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 4-(trifluoromethyl)benzoic acid." [] synonym: "4-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "p-(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "para-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "p-(trifluoromethyl)benzoyl" RELATED [ChEBI:] synonym: "C8H4F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: is_substituent_group_from CHEBI:60696 is_a: CHEBI:52738 [Term] id: CHEBI:60664 name: 2,5-bis(trifluoromethyl)benzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 2,5-bis(trifluoromethyl)benzoic acid." [] synonym: "2,5-bis(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-bis(trifluoroformyl)benzoyl" RELATED [ChEBI:] synonym: "C9H3F6O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: is_substituent_group_from CHEBI:60697 is_a: CHEBI:52738 [Term] id: CHEBI:60665 name: 4-bromobenzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 4-bromobenzoic acid." [] synonym: "p-bromobenzoyl" RELATED [ChEBI:] synonym: "para-bromobenzoyl" RELATED [ChEBI:] synonym: "4-bromobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4BrO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: is_substituent_group_from CHEBI:60698 is_a: CHEBI:52738 [Term] id: CHEBI:60666 name: 2-iodobenzoyl group def: "The aroyl group formed by loss of -OH from the carboxy group of 2-iodobenzoic acid." [] synonym: "2-iodobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-iodobenzoyl" RELATED [ChEBI:] synonym: "o-iodobenzoyl" RELATED [ChEBI:] synonym: "C7H4IO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" relationship: is_substituent_group_from CHEBI:287979 is_a: CHEBI:52738 [Term] id: CHEBI:60674 name: (E)-4-(trifluoromethyl)cinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (E)-4-(trifluoromethyl)cinnamic acid." [] synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl group" RELATED [ChEBI:] synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]acryloyl" RELATED [ChEBI:] synonym: "(E)-4-(trifluoromethyl)cinnamoyl" RELATED [ChEBI:] synonym: "C10H6F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:52738 relationship: is_substituent_group_from CHEBI:60705 [Term] id: CHEBI:63084 name: purin-6-oyl group def: "An aroyl group obtained by loss of OH from the carboxy group of purine-6-carboxylic acid." [] synonym: "purin-6-oyl" RELATED [ChEBI:] synonym: "C6H3N4O" RELATED FORMULA [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" is_a: CHEBI:52738 relationship: is_substituent_group_from CHEBI:63093 [Term] id: CHEBI:60433 name: 2'-hydroxyphenyl-2-thiazoline-4-oyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid; an intermediate of pyochelin biosynthesis (bound to carrier protein)." [] synonym: "2'-hydroxyphenyl-2-thiazoline-4-oyl" RELATED [ChEBI:] synonym: "C10H8NO2S" RELATED FORMULA [ChEBI:] xref: SUBMITTER:10555976 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:104585 [Term] id: CHEBI:53793 name: (4-hydroxy-3-nitrophenyl)acetyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "(4-hydroxy-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NP" RELATED [ChEBI:] synonym: "C8H6NO4" RELATED FORMULA [ChEBI:] xref: CiteXplore:10932079 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:15585307 "PubMed citation" xref: CiteXplore:20675596 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:7868912 "PubMed citation" xref: CiteXplore:7339486 "PubMed citation" xref: CiteXplore:109567 "PubMed citation" relationship: is_substituent_group_from CHEBI:546274 is_a: CHEBI:27207 [Term] id: CHEBI:55341 name: 4-hydroxy-3-nitrophenylacetyl-O-succinimide ester def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "1-[2-(4-hydroxy-3-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "NP-O-succinimide" RELATED [ChEBI:] synonym: "NP-O-Su" RELATED [ChEBI:] synonym: "C12H10N2O7" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXEZCVSZMLAVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6972973 "PubMed citation" xref: ChemIDplus:75679-31-1 "CAS Registry Number" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6967910 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:53165 relationship: has_part CHEBI:53793 relationship: has_functional_parent CHEBI:546274 [Term] id: CHEBI:60671 name: (2,2,2-trifluoroethoxy)acetyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2,2,2-trifluoroethoxy)acetic acid." [] synonym: "(2,2,2-trifluoroethoxy)ethanoyl" RELATED [ChEBI:] synonym: "(2,2,2-trifluoroethoxy)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,2,2-trifluoroethoxy)ethanoyl group" RELATED [ChEBI:] synonym: "C4H4F3O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60702 [Term] id: CHEBI:60668 name: 6-bromohexanoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 6-bromohexanoic acid." [] synonym: "6-bromohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-bromocaproyl" RELATED [ChEBI:] synonym: "C6H10BrO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60700 [Term] id: CHEBI:60660 name: 5-chloropentanoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 5-chloropentanoic acid." [] synonym: "5-chlorovaleroyl" RELATED [ChEBI:] synonym: "5-chloropentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8ClO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60701 [Term] id: CHEBI:60669 name: chloroacetyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of chloroacetic acid." [] synonym: "chloroacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroethanoyl" RELATED [ChEBI:] synonym: "chloroethanoyl group" RELATED [ChEBI:] synonym: "C2H2ClO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:27869 [Term] id: CHEBI:60672 name: (E)-2-(trifluoromethyl)cinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid." [] synonym: "(E)-3-[2-(trifluoroformyl)phenyl]prop-2-enoyl" RELATED [ChEBI:] synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]acryloyl" RELATED [ChEBI:] synonym: "C10H6F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60703 [Term] id: CHEBI:60673 name: (E)-3-(trifluoromethyl)cinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid." [] synonym: "3-(trifluoromethyl)cinnamoyl" RELATED [ChEBI:] synonym: "(E)-3-(3-trifluoromethylphenyl)propenoyl" RELATED [ChEBI:] synonym: "3-(trifluoromethyl)cinnamoyl group" RELATED [ChEBI:] synonym: "(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-[3-(trifluoroformyl)phenyl]prop-2-enoyl" RELATED [ChEBI:] synonym: "(E)-3-(3-trifluoroformylphenyl)propenoyl" RELATED [ChEBI:] synonym: "(E)-3-(3-trifluoroformylphenyl)propenoyl group" RELATED [ChEBI:] synonym: "C10H6F3O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60704 [Term] id: CHEBI:60675 name: 4-chlorocinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 4-chlorocinnamic acid." [] synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoyl group" RELATED [ChEBI:] synonym: "4-chlorocinnamoyl" RELATED [ChEBI:] synonym: "C9H6ClO" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:61116 [Term] id: CHEBI:60676 name: 3-methylcinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-methylcinnamic acid." [] synonym: "(2E)-3-(3-methylphenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(3-methylphenyl)prop-2-enoyl group" RELATED [ChEBI:] synonym: "3-methylcinnamoyl" RELATED [ChEBI:] synonym: "C10H9O" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:61118 [Term] id: CHEBI:60677 name: 3-nitrocinnamoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-nitrocinnamic acid." [] synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoyl group" RELATED [ChEBI:] synonym: "3-nitrocinnamoyl" RELATED [ChEBI:] synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO3" RELATED FORMULA [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60706 [Term] id: CHEBI:60679 name: 3-[2-(trifluoromethyl)phenyl]propanoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-[2-(trifluoromethyl)phenyl]propanoic acid." [] synonym: "2-(trifluoromethyl)hydrocinnamoyl" RELATED [ChEBI:] synonym: "3-[2-(trifluoromethyl)phenyl]propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(trifluoromethyl)phenyl]propionoyl" RELATED [ChEBI:] synonym: "C10H8F3O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCc1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:] xref: CiteXplore:11509645 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:60707 [Term] id: CHEBI:60335 name: 2-hydroxybenzoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of salicylic acid." [] synonym: "2-hydroxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "salicyloyl residue" RELATED [SUBMITTER:] synonym: "C7H5O2" RELATED FORMULA [ChEBI:] xref: SUBMITTER:9831524 "PubMed citation" xref: SUBMITTER:10655517 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:16914 [Term] id: CHEBI:60338 name: 2-(2-hydroxyphenyl)-2-oxazolin-4-carbonyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid." [] synonym: "2'-hydroxyphenyl-2-oxazolin-4-oyl residue" RELATED [ChEBI:] synonym: "2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO3" RELATED FORMULA [ChEBI:] xref: SUBMITTER:10655517 "PubMed citation" is_a: CHEBI:27207 [Term] id: CHEBI:45888 name: trifluoroacetyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of trifluoroacetic acid." [] synonym: "TRIFLUOROACETYL GROUP" EXACT [PDBeChem:] synonym: "trifluoroacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F3O" RELATED FORMULA [ChEBI:] xref: PDBeChem:TFA "PDBeChem" xref: CiteXplore:7548757 "PubMed citation" xref: CiteXplore:7519986 "PubMed citation" relationship: is_substituent_group_from CHEBI:45892 is_a: CHEBI:27207 [Term] id: CHEBI:62093 name: 11alpha-hydroxyprogesterone hemisuccinoyl group def: "A univalent carboacyl group derived from 11alpha-hydroxyprogesterone hemisuccinate." [] synonym: "11alpha-hydroxyprogesterone-succinoyl group" RELATED [ChEBI:] synonym: "11alpha-hydroxyprogesterone hemisuccinoyl" RELATED [ChEBI:] synonym: "11alpha-hydroxyprogesterone hemisuccinyl group" RELATED [ChEBI:] synonym: "11alpha-hydroxyprogesterone hemisuccinyl" RELATED [ChEBI:] synonym: "C25H33O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:45496 [Term] id: CHEBI:62816 name: 3-oxopalmitoyl group def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of palmitic acid." [] synonym: "3-oxohexadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxopalmitoyl group" EXACT [ChEBI:] synonym: "C16H29O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:37251 [Term] id: CHEBI:53797 name: (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid." [] synonym: "NIP" RELATED [ChEBI:] synonym: "(4-hydroxy-5-iodo-3-nitrophenyl)acetyl group" RELATED [ChEBI:] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5INO4" RELATED FORMULA [ChEBI:] xref: CiteXplore:7673712 "PubMed citation" xref: CiteXplore:10932079 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:109567 "PubMed citation" relationship: is_substituent_group_from CHEBI:53798 is_a: CHEBI:27207 [Term] id: CHEBI:55343 name: 4-hydroxy-5-iodo-3-nitrophenylacetyl-O-succinimide ester def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid." [] synonym: "NIP-O-succinimide" RELATED [ChEBI:] synonym: "NIP-O-Su" RELATED [ChEBI:] synonym: "1-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9IN2O7" RELATED FORMULA [ChEBI:] synonym: "Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9IN2O7/c13-7-3-6(4-8(12(7)19)15(20)21)5-11(18)22-14-9(16)1-2-10(14)17/h3-4,19H,1-2,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGRJDGSLCNYUDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6972973 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6967910 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:53165 relationship: has_part CHEBI:53797 relationship: has_functional_parent CHEBI:53798 [Term] id: CHEBI:63479 name: (3-bromo-4-hydroxy-5-nitrophenyl)acetyl group def: "A univalent carboacyl group formed by loss of OH from the carboxy group of (3-bromo-4-hydroxy-5-nitrophenyl)acetic acid." [] synonym: "(3-bromo-4-hydroxy-5-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NBrP" RELATED [ChEBI:] synonym: "(5-bromo-4-hydroxy-3-nitrophenyl)acetyl group" RELATED [ChEBI:] synonym: "C8H5BrNO4" RELATED FORMULA [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:63480 [Term] id: CHEBI:23855 name: divalent carboacyl group def: "A divalent carboacyl group is a group formed by loss of OH from two carboxy groups of a polycarboxylic acid." [] synonym: "divalent acyl group" RELATED [ChEBI:] synonym: "divalent carboacyl groups" RELATED [ChEBI:] synonym: "divalent carboxylic acyl groups" RELATED [ChEBI:] is_a: CHEBI:37838 [Term] id: CHEBI:23315 name: citraconoyl group synonym: "citraconoyl group" EXACT [ChEBI:] synonym: "citraconoyl" RELATED [ChEBI:] synonym: "(2Z)-2-methylbut-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylmaleyl" RELATED [ChEBI:] synonym: "C5H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:25138 name: maloyl group synonym: "2-hydroxybutanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "maloyl" RELATED [ChEBI:] synonym: "hydroxybutanedioyl" RELATED [ChEBI:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:26095 name: phthaloyl group def: "A divalent carboacyl group formed by removal of an OH from each carboxyl group of phthalic acid." [] synonym: "-Pht-" RELATED [JCBN:] synonym: "phthaloyl" RELATED [JCBN:] synonym: "benzene-1,2-dicarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Pht<" RELATED [JCBN:] synonym: "C8H4O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:7400667 "PubMed citation" is_a: CHEBI:23855 [Term] id: CHEBI:37952 name: succinyl group synonym: "Suc<" RELATED [JCBN:] synonym: "butanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-Suc-" RELATED [JCBN:] synonym: "-CO-CH2-CH2-CO-" RELATED [IUPAC:] synonym: "succinyl" RELATED [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15741 is_a: CHEBI:23855 [Term] id: CHEBI:37954 name: butenedioyl group synonym: "-CO-CH=CH-CO-" RELATED [IUPAC:] synonym: "but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22958 is_a: CHEBI:23855 [Term] id: CHEBI:24125 name: fumaroyl group synonym: "(2E)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-but-2-enedioyl" RELATED [IUPAC:] synonym: "fumaroyl" RELATED [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18012 is_a: CHEBI:37954 [Term] id: CHEBI:25121 name: maleoyl group synonym: "(2Z)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Mal<" RELATED [JCBN:] synonym: "(Z)-but-2-enedioyl" RELATED [IUPAC:] synonym: "-Mal-" RELATED [JCBN:] synonym: "maleoyl" RELATED [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18300 is_a: CHEBI:37954 [Term] id: CHEBI:48082 name: hexanedioyl group synonym: "adipoyl" RELATED [IUPAC:] synonym: "hexanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CO-[CH2]4-CO-" RELATED [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30832 is_a: CHEBI:23855 [Term] id: CHEBI:25134 name: malonyl group synonym: "propanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "malonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CO-CH2-CO-" RELATED [IUPAC:] synonym: "C3H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30794 is_a: CHEBI:23855 [Term] id: CHEBI:60632 name: N-acetyl group def: "An acetyl group (CHEBI:40574) attached to a nitrogen atom" [] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:46867 name: indolyl carboxylic acid synonym: "indolyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:33575 [Term] id: CHEBI:24810 name: indol-3-yl carboxylic acid synonym: "indol-3-yl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:46867 [Term] id: CHEBI:24813 name: 3-(indol-3-yl)lactic acid def: "An indol-3-yl carboxylic acid that has formula C11H11NO3." [] synonym: "3-(Indol-3-yl)lactic acid" EXACT [ChemIDplus:] synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-3-lactic acid" RELATED [ChEBI:] synonym: "alpha-Hydroxy-1H-indole-3-propanoic acid" RELATED [ChemIDplus:] synonym: "C11H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86202 "Beilstein Registry Number" xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" xref: ChemIDplus:1821-52-9 "CAS Registry Number" xref: ChEMBL:620937 "ChEMBL COMPOUND" is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:17282 [Term] id: CHEBI:24803 name: indole-3-acetic acids is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:20774 name: 7-(beta-D-glucosyloxy)indole-3-acetic acid is_a: CHEBI:24803 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:20791 name: 7-hydroxyoxindole-3-acetic acid is_a: CHEBI:24803 [Term] id: CHEBI:16411 name: indole-3-acetic acid alt_id: CHEBI:24802 alt_id: CHEBI:5905 def: "A member of the indole-3-acetic acids that has formula C10H9NO2." [] synonym: "IES" RELATED [ChEBI:] synonym: "(indol-3-yl)acetic acid" RELATED [UniProt:] synonym: "IAA" RELATED [NIST Chemistry WebBook:] synonym: "3-Indolylessigsaeure" RELATED [ChEBI:] synonym: "heteroauxin" RELATED [NIST Chemistry WebBook:] synonym: "2-(indol-3-yl)ethanoic acid" RELATED [ChEBI:] synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Indoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetic acid" EXACT [KEGG COMPOUND:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-51-4 "CAS Registry Number" xref: Gmelin:143197 "Gmelin Registry Number" xref: ChEMBL:234915 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:87-51-4 "CAS Registry Number" xref: Beilstein:143358 "Beilstein Registry Number" xref: KEGG COMPOUND:C00954 "KEGG COMPOUND" xref: KEGG COMPOUND:87-51-4 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_role CHEBI:37848 is_a: CHEBI:24803 relationship: has_role CHEBI:22676 relationship: is_conjugate_acid_of CHEBI:30854 [Term] id: CHEBI:64631 name: indoleacetic acid conjugate def: "A conjugated form of indole-3-acetic acid. There are two types of indoleacetic acid conjugates: ester and amide conjugates. The ester conjugates are formed with sugars or polyols through an ester bond, whereas the amide conjugates are formed with amino acids or polypeptides through an amide bond." [] synonym: "indole-3-acetic acid conjugate" RELATED [ChEBI:] synonym: "IAA conjugate" RELATED [SUBMITTER:] synonym: "indole-3-acetate conjugate" RELATED [SUBMITTER:] xref: SUBMITTER:C14279 "MetaCyc" is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16411 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64633 name: indoleacetic acid ester conjugate def: "A conjugate of indole-3-acetic acid with sugars or polyols via an oxygen bridge." [] synonym: "indole-3-acetate ester" RELATED [ChEBI:] synonym: "IAA ester conjugate" RELATED [SUBMITTER:] synonym: "indole-3-acetic acid ester conjugate" RELATED [SUBMITTER:] is_a: CHEBI:64631 is_a: CHEBI:46939 [Term] id: CHEBI:20685 name: 6-O-(indole-3-acetyl)-beta-D-glucose is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:64633 [Term] id: CHEBI:17990 name: 1-O-(indol-3-ylacetyl)-beta-D-glucose alt_id: CHEBI:5906 alt_id: CHEBI:18978 alt_id: CHEBI:14448 alt_id: CHEBI:14449 alt_id: CHEBI:5907 alt_id: CHEBI:24805 def: "An indoleacetic acid ester conjugate that has formula C16H19NO7." [] synonym: "1-O-Indol-3-ylacetyl-beta-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranose, 1-(1H-indole-3-acetate)" RELATED [ChemIDplus:] synonym: "indole-3-acetic acid beta-D-glucoside" RELATED [ChEBI:] synonym: "1-O-Indol-3-ylacetylglucose" RELATED [ChemIDplus:] synonym: "Iaa-glucose" RELATED [ChemIDplus:] synonym: "1-O-(1H-indol-3-ylacetyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-3-acetyl-beta-1-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1-O-(indole-3-acetyl)-beta-1-D-glucose" RELATED [ChEBI:] synonym: "Indole-3-acetyl-beta-1-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDMMUWDSFASNB-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19817-95-9 "CAS Registry Number" xref: Beilstein:496559 "Beilstein Registry Number" xref: KEGG COMPOUND:C04197 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:64633 is_a: CHEBI:24821 [Term] id: CHEBI:19427 name: 2-O-(indol-3-ylacetyl)-myo-inositol galactoside is_a: CHEBI:24163 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:64633 [Term] id: CHEBI:15711 name: 1D-1-O-(indol-3-yl)acetyl-myo-inositol alt_id: CHEBI:14450 alt_id: CHEBI:19425 alt_id: CHEBI:5908 def: "A cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1." [] synonym: "1D-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "Indol-3-ylacetyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "indole-3-acetyl-1D-myo-inositol" RELATED [UniProt:] synonym: "Indol-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Indole-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUACNUJFOIKYPQ-BKQXGZDCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03868 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:24828 is_a: CHEBI:64426 is_a: CHEBI:64633 [Term] id: CHEBI:25751 name: oxindole-3-acetic acid is_a: CHEBI:24803 is_a: CHEBI:38459 [Term] id: CHEBI:49662 name: indomethacin alt_id: CHEBI:5918 alt_id: CHEBI:49660 def: "An indole-3-acetic acid that has formula C19H16ClNO4." [] synonym: "Indomethacin" EXACT [KEGG COMPOUND:] synonym: "Indometacin" RELATED [KEGG COMPOUND:] synonym: "Indocin" RELATED [ChemIDplus:] synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" RELATED [ChemIDplus:] synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "INDOMETHACIN" EXACT [PDBeChem:] synonym: "C19H16ClNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Indomethacin "Wikipedia" xref: ChEMBL:100173 "ChEMBL COMPOUND" xref: KEGG COMPOUND:53-86-1 "CAS Registry Number" xref: ChemIDplus:53-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C01926 "KEGG COMPOUND" xref: Beilstein:497341 "Beilstein Registry Number" xref: NIST Chemistry WebBook:53-86-1 "CAS Registry Number" xref: Gmelin:1446006 "Gmelin Registry Number" xref: KEGG DRUG:D00141 "KEGG DRUG" xref: PDBeChem:IMN "PDBeChem" is_a: CHEBI:24803 relationship: has_role CHEBI:35475 is_a: CHEBI:36683 [Term] id: CHEBI:37843 name: chloroindole-3-acetic acid synonym: "(chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroindole-3-acetic acids" RELATED [ChEBI:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24803 is_a: CHEBI:52508 [Term] id: CHEBI:20339 name: 4-chloroindole-3-acetic acid def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "4-chloroindolyl-3-acetic acid" RELATED [ChEBI:] synonym: "4-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "4-Cl-IAA" RELATED [ChemIDplus:] synonym: "(4-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-1H-indole-3-acetic acid" RELATED [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2cccc(Cl)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNCFBCKZRJDRKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:170659 "Beilstein Registry Number" xref: ChEMBL:235374 "ChEMBL COMPOUND" xref: ChemIDplus:2519-61-1 "CAS Registry Number" relationship: has_role CHEBI:22676 is_a: CHEBI:37843 relationship: has_role CHEBI:37848 [Term] id: CHEBI:37842 name: 5-chloroindole-3-acetic acid def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "5-Cl-IAA" RELATED [ChemIDplus:] synonym: "5-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "(5-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEIRLSDFVXNFGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:169652 "Beilstein Registry Number" xref: ChemIDplus:1912-45-4 "CAS Registry Number" xref: ChEMBL:235425 "ChEMBL COMPOUND" is_a: CHEBI:37843 [Term] id: CHEBI:37844 name: 7-chloroindole-3-acetic acid def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "(7-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=IFOAZUXPPBRTBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1912-41-0 "CAS Registry Number" xref: ChEMBL:235410 "ChEMBL COMPOUND" xref: Beilstein:155956 "Beilstein Registry Number" is_a: CHEBI:37843 [Term] id: CHEBI:27823 name: (5-hydroxyindol-3-yl)acetic acid alt_id: CHEBI:20585 alt_id: CHEBI:2071 def: "Indole-3-acetic acid hydroxy-substituted at C-5." [] synonym: "5-Hydroxy-1H-indole-3-acetic acid" RELATED [ChemIDplus:] synonym: "(5-hydroxy-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxyindole-3-acetic acid" RELATED [ChemIDplus:] synonym: "5-Hydroxyindol-3-ylacetic acid" RELATED [ChemIDplus:] synonym: "5-HIAA" RELATED [HMDB:] synonym: "5-Hydroxyindoleacetic acid" RELATED [HMDB:] synonym: "5-Hydroxyindoleacetate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:5-Hydroxyindoleacetic_acid "Wikipedia" xref: Reaxys:168797 "Reaxys Registry Number" xref: Beilstein:168797 "Beilstein Registry Number" xref: CiteXplore:11063613 "PubMed citation" xref: HMDB:HMDB00763 "HMDB" xref: ChEMBL:492159 "ChEMBL COMPOUND" xref: ChemIDplus:54-16-0 "CAS Registry Number" xref: CiteXplore:11113939 "PubMed citation" xref: KEGG COMPOUND:C05635 "KEGG COMPOUND" is_a: CHEBI:24803 relationship: is_conjugate_acid_of CHEBI:62622 relationship: has_role CHEBI:49103 [Term] id: CHEBI:28281 name: 5-methoxyindole-3-acetic acid alt_id: CHEBI:2088 alt_id: CHEBI:20600 is_a: CHEBI:24803 [Term] id: CHEBI:33070 name: indole-3-butyric acid alt_id: CHEBI:24806 alt_id: CHEBI:5914 alt_id: CHEBI:39986 def: "An indol-3-yl carboxylic acid that has formula C12H13NO2." [] synonym: "indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "Indolebutyric acid" RELATED [KEGG COMPOUND:] synonym: "4-(indol-3-yl)butyric acid" RELATED [ChemIDplus:] synonym: "indole-3-butyric acid" EXACT [ChemIDplus:] synonym: "3-indolyl-gamma-butyric acid" RELATED [ChemIDplus:] synonym: "4-indol-3-ylbutyric acid" RELATED [ChemIDplus:] synonym: "Seradix" RELATED [ChemIDplus:] synonym: "IBA" RELATED [ChemIDplus:] synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "3-INDOLEBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C12H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:673452 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11284 "KEGG COMPOUND" xref: Gmelin:143637 "Gmelin Registry Number" xref: Beilstein:171120 "Beilstein Registry Number" xref: KEGG COMPOUND:133-32-4 "CAS Registry Number" xref: ChemIDplus:133-32-4 "CAS Registry Number" xref: PDBeChem:3IB "PDBeChem" relationship: has_role CHEBI:37848 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:24810 relationship: has_role CHEBI:22676 [Term] id: CHEBI:24809 name: indole-3-carboxylic acid def: "An indol-3-yl carboxylic acid that has formula C9H7NO2." [] synonym: "indole-3-carboxylic acid" EXACT [ChemIDplus:] synonym: "1H-indole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:481690 "ChEMBL COMPOUND" xref: Gmelin:1875411 "Gmelin Registry Number" xref: ChemIDplus:771-50-6 "CAS Registry Number" xref: Beilstein:129435 "Beilstein Registry Number" is_a: CHEBI:24810 relationship: is_conjugate_acid_of CHEBI:62448 [Term] id: CHEBI:65019 name: Methyl indole-3-carboxylate synonym: "COC(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXAUTQFAWKKNLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24828 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:24809 [Term] id: CHEBI:65021 name: hexosyl indole-3-carboxylate synonym: "OCC1OC(OC(=O)c2c[nH]c3ccccc23)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OQZPHKHJQADXAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24821 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:24809 [Term] id: CHEBI:65025 name: 6-hexosyl-oxyindole-3-carboxylic acid synonym: "OCC1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=KVKJZZMEYYZNDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:24809 relationship: has_role CHEBI:26619 is_a: CHEBI:24821 [Term] id: CHEBI:65026 name: hexosyl 6-hydroxy-indole-3-carboxylate synonym: "OCC1OC(OC(=O)c2c[nH]c3cc(O)ccc23)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZZSVZUINKFSIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24821 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:24809 [Term] id: CHEBI:29750 name: 3-(indol-3-yl)pyruvic acid alt_id: CHEBI:5917 alt_id: CHEBI:24817 def: "An indol-3-yl carboxylic acid that has formula C11H9NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Indolepyruvic acid" RELATED [KEGG COMPOUND:] synonym: "indole-3-pyruvic acid" RELATED [ChEBI:] synonym: "(indol-3-yl)pyruvic acid" RELATED [ChEBI:] synonym: "C11H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:620939 "ChEMBL COMPOUND" xref: KEGG COMPOUND:35656-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00331 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:24810 relationship: is_conjugate_acid_of CHEBI:17640 [Term] id: CHEBI:28549 name: 3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:20136 alt_id: CHEBI:1607 def: "An indol-3-yl carboxylic acid that has formula C12H11NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:477498 "Beilstein Registry Number" xref: KEGG COMPOUND:C05644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:24810 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:16083 name: (S)-3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:18771 alt_id: CHEBI:443 alt_id: CHEBI:12415 alt_id: CHEBI:18772 def: "The (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid." [] synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "(S)-beta-methylindolepyruvic acid" RELATED [ChEBI:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:477499 "Beilstein Registry Number" xref: KEGG COMPOUND:C03914 "KEGG COMPOUND" is_a: CHEBI:28549 relationship: is_conjugate_acid_of CHEBI:57633 [Term] id: CHEBI:27597 name: 3-(5-hydroxyindol-3-yl)pyruvic acid alt_id: CHEBI:20587 alt_id: CHEBI:2073 is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:55519 name: 3-(5-benzyloxyindol-3-yl)pyruvic acid def: "A pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position." [] synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEYDEWBSPTABU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:437194 "Beilstein Registry Number" is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:55520 [Term] id: CHEBI:39905 name: (5-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetic acid is_a: CHEBI:46867 is_a: CHEBI:46846 is_a: CHEBI:46848 [Term] id: CHEBI:40002 name: \{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl\}acetic acid is_a: CHEBI:46867 is_a: CHEBI:37947 is_a: CHEBI:37143 [Term] id: CHEBI:47891 name: steroid acid synonym: "steroid acids" RELATED [ChEBI:] is_a: CHEBI:35341 is_a: CHEBI:33575 [Term] id: CHEBI:36278 name: cholanic acids alt_id: CHEBI:23211 alt_id: CHEBI:23166 is_a: CHEBI:47891 is_a: CHEBI:36078 [Term] id: CHEBI:36237 name: cholanic acid def: "A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24." [] synonym: "cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-KBMWBBLPSA-N" RELATED InChIKey [ChEBI:] xref: Patent:JP2008069152 "Patent" xref: ChemIDplus:25312-65-6 "CAS Registry Number" xref: Reaxys:13246008 "Reaxys Registry Number" is_a: CHEBI:36278 [Term] id: CHEBI:36238 name: 5beta-cholanic acid def: "A cholanic acid that has formula C24H40O2." [] synonym: "ursocholanic acid" RELATED [ChemIDplus:] synonym: "(5beta)-cholan-24-oic acid" RELATED [ChemIDplus:] synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" RELATED [ChemIDplus:] synonym: "5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-LVVAJZGHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214794 "Beilstein Registry Number" xref: ChemIDplus:546-18-9 "CAS Registry Number" xref: ChEMBL:542212 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST04010441 "LIPID MAPS instance" is_a: CHEBI:36237 is_a: CHEBI:36248 [Term] id: CHEBI:25753 name: oxo-5beta-cholanic acid synonym: "oxo-5beta-cholanic acid" EXACT [ChEBI:] synonym: "oxo-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:36248 relationship: has_functional_parent CHEBI:36238 [Term] id: CHEBI:17639 name: 3-oxo-5beta-cholanic acid alt_id: CHEBI:1623 alt_id: CHEBI:20151 alt_id: CHEBI:20152 def: "An oxo-5beta-cholanic acid that has formula C24H38O3." [] synonym: "3-ketolithocholic acid" RELATED [ChemIDplus:] synonym: "3-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3-Oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQFUORWRVZTHT-OPTMKGCMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542158 "ChEMBL COMPOUND" xref: Beilstein:3218542 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010127 "LIPID MAPS instance" xref: ChemIDplus:1553-56-6 "CAS Registry Number" xref: KEGG COMPOUND:C03070 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11867 is_a: CHEBI:25753 [Term] id: CHEBI:16390 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid alt_id: CHEBI:20209 alt_id: CHEBI:20210 alt_id: CHEBI:1688 def: "A 7-oxo steroid that has formula C24H38O5." [] synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-diol-7-one-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "7-ketodeoxycholic acid" RELATED [ChemIDplus:] synonym: "7-oxodeoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCPKKNRWFXMAT-RRWYKFPJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3224679 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010184 "LIPID MAPS instance" xref: ChemIDplus:911-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C04643 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11893 is_a: CHEBI:47789 is_a: CHEBI:25753 [Term] id: CHEBI:16312 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid alt_id: CHEBI:1703 alt_id: CHEBI:20227 alt_id: CHEBI:20228 def: "An oxo-5beta-cholanic acid that has formula C24H38O5." [] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dihydroxy-12-oxocholanoic acid" RELATED [ChemIDplus:] synonym: "(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHNUBCEFJLAGN-DMMBONCOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2458-08-4 "CAS Registry Number" xref: Beilstein:3224670 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010176 "LIPID MAPS instance" xref: KEGG COMPOUND:C01292 "KEGG COMPOUND" is_a: CHEBI:25753 relationship: is_conjugate_acid_of CHEBI:11901 [Term] id: CHEBI:31459 name: 3,7,12-trioxo-5beta-cholanic acid def: "An oxo-5beta-cholanic acid that has formula C24H34O5." [] synonym: "Decholin" RELATED [ChemIDplus:] synonym: "3,7,12-trioxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,12-triketocholanic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trioxocholanic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trioxo-5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "Dehydrocholic acid" RELATED [KEGG COMPOUND:] synonym: "3,7,12-Triketo-5beta-cholanoic acid" RELATED [KEGG COMPOUND:] synonym: "C24H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHXPGWPVLFPUSM-KLRNGDHRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3226734 "Beilstein Registry Number" xref: KEGG DRUG:D01693 "KEGG DRUG" xref: Gmelin:1109714 "Gmelin Registry Number" xref: LIPID MAPS:LMST04010106 "LIPID MAPS instance" xref: ChEMBL:615105 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13154 "KEGG COMPOUND" xref: ChemIDplus:81-23-2 "CAS Registry Number" xref: KEGG COMPOUND:81-23-2 "CAS Registry Number" is_a: CHEBI:25753 [Term] id: CHEBI:24663 name: hydroxy-5beta-cholanic acid synonym: "hydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:36248 relationship: has_functional_parent CHEBI:36238 [Term] id: CHEBI:23775 name: dihydroxy-5beta-cholanic acid synonym: "dihydroxy-5beta-cholanic acids" RELATED [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:28834 name: deoxycholic acid alt_id: CHEBI:23616 alt_id: CHEBI:1687 alt_id: CHEBI:42317 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "desoxycholic acid" RELATED [ChemIDplus:] synonym: "Desoxycholsaeure" RELATED [ChEBI:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "7alpha-deoxycholic acid" RELATED [ChemIDplus:] synonym: "Deoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" RELATED [PDBeChem:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04010040 "LIPID MAPS instance" xref: ChEMBL:542077 "ChEMBL COMPOUND" xref: ChemIDplus:3219882 "Beilstein Registry Number" xref: Gmelin:670078 "Gmelin Registry Number" xref: ChemIDplus:83-44-3 "CAS Registry Number" xref: KEGG COMPOUND:83-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C04483 "KEGG COMPOUND" xref: PDBeChem:DXC "PDBeChem" is_a: CHEBI:3098 relationship: is_conjugate_acid_of CHEBI:23614 is_a: CHEBI:23775 [Term] id: CHEBI:27471 name: glycodeoxycholic acid alt_id: CHEBI:1686 alt_id: CHEBI:20208 alt_id: CHEBI:5465 def: "A bile acid glycine conjugate that has formula C26H43NO5." [] synonym: "N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycholic acid glycine conjugate" RELATED [ChemIDplus:] synonym: "glycodesoxycholic acid" RELATED [ChemIDplus:] synonym: "deoxycholylglycine" RELATED [ChemIDplus:] synonym: "glycodeoxycholic acid" EXACT [ChemIDplus:] synonym: "Glycodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVULKSPCQVQLCU-BUXLTGKBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542285 "ChEMBL COMPOUND" xref: ChemIDplus:360-65-6 "CAS Registry Number" xref: Beilstein:2954947 "Beilstein Registry Number" xref: KEGG COMPOUND:C05464 "KEGG COMPOUND" is_a: CHEBI:36255 relationship: has_functional_parent CHEBI:28834 [Term] id: CHEBI:16755 name: chenodeoxycholic acid alt_id: CHEBI:3588 alt_id: CHEBI:3593 alt_id: CHEBI:23094 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "CDCA" RELATED [IUPHAR:] synonym: "anthropodeoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gallodesoxycholic acid" RELATED [ChemIDplus:] synonym: "Chenix" RELATED [ChemIDplus:] synonym: "anthropodesoxycholic acid" RELATED [ChemIDplus:] synonym: "7alpha-hydroxylithocholic acid" RELATED [ChemIDplus:] synonym: "chenic acid" RELATED [ChemIDplus:] synonym: "Chenodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Chenodiol" RELATED [KEGG COMPOUND:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:504691 "ChEMBL COMPOUND" xref: Beilstein:3219887 "Beilstein Registry Number" xref: Wikipedia:Chenodiol "Wikipedia" xref: LIPID MAPS:LMST04010032 "LIPID MAPS instance" xref: KEGG COMPOUND:474-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C02528 "KEGG COMPOUND" xref: ChemIDplus:474-25-9 "CAS Registry Number" xref: KEGG DRUG:D00163 "KEGG DRUG" is_a: CHEBI:3098 relationship: is_conjugate_acid_of CHEBI:36234 is_a: CHEBI:23775 [Term] id: CHEBI:36274 name: glycochenodeoxycholic acid alt_id: CHEBI:41520 alt_id: CHEBI:5463 alt_id: CHEBI:3591 def: "A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component." [] synonym: "chenodeoxycholylglycine" RELATED [ChemIDplus:] synonym: "GLYCOCHENODEOXYCHOLIC ACID" EXACT [PDBeChem:] synonym: "glycine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "Glycochenodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542340 "ChEMBL COMPOUND" xref: PDBeChem:CHO "PDBeChem" xref: ChemIDplus:640-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C05466 "KEGG COMPOUND" xref: Beilstein:3226177 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16755 is_a: CHEBI:36255 relationship: is_conjugate_acid_of CHEBI:36252 [Term] id: CHEBI:43419 name: isoursodeoxycholic acid alt_id: CHEBI:36236 alt_id: CHEBI:43417 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "isoursodeoxycholic acid" EXACT [ChemIDplus:] synonym: "3beta,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "ISO-URSODEOXYCHOLIC ACID" RELATED [PDBeChem:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04010035 "LIPID MAPS instance" xref: ChemIDplus:78919-26-3 "CAS Registry Number" xref: Beilstein:4710930 "Beilstein Registry Number" xref: PDBeChem:IU5 "PDBeChem" is_a: CHEBI:23775 [Term] id: CHEBI:9907 name: ursodeoxycholic acid def: "A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones." [] synonym: "Ursodiol" RELATED [KEGG COMPOUND:] synonym: "3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ursodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "Actigall" RELATED [ChemIDplus:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542013 "ChEMBL COMPOUND" xref: ChemIDplus:128-13-2 "CAS Registry Number" xref: KEGG COMPOUND:128-13-2 "CAS Registry Number" xref: Wikipedia:Ursodiol "Wikipedia" xref: KEGG DRUG:D00734 "KEGG DRUG" xref: ChemIDplus:3219888 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010033 "LIPID MAPS instance" xref: KEGG COMPOUND:C07880 "KEGG COMPOUND" is_a: CHEBI:3098 is_a: CHEBI:23775 [Term] id: CHEBI:27114 name: trihydroxy-5beta-cholanic acid synonym: "trihydroxy-5beta-cholanic acids" RELATED [ChEBI:] synonym: "C24H40O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:36240 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid alt_id: CHEBI:20224 alt_id: CHEBI:1700 alt_id: CHEBI:20212 def: "A trihydroxy-5beta-cholanic acid that has formula C24H40O5." [] synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-KRHHAYMPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04010085 "LIPID MAPS instance" xref: Beilstein:3222494 "Beilstein Registry Number" xref: KEGG COMPOUND:C04661 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15755 is_a: CHEBI:27114 [Term] id: CHEBI:16359 name: cholic acid alt_id: CHEBI:1694 alt_id: CHEBI:41494 alt_id: CHEBI:23210 alt_id: CHEBI:20223 def: "A steroidal bile acid derived from cholesterol." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cholsaeure" RELATED [ChEBI:] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholic acid" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "CHOLIC ACID" EXACT [PDBeChem:] synonym: "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [PDBeChem:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:443964 "ChEMBL COMPOUND" xref: Wikipedia:Cholic_Acid "Wikipedia" xref: LIPID MAPS:LMST04010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:81-25-4 "CAS Registry Number" xref: ChemIDplus:2822009 "Beilstein Registry Number" xref: KEGG COMPOUND:81-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C00695 "KEGG COMPOUND" xref: PDBeChem:CHD "PDBeChem" xref: ChemIDplus:81-25-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:29747 is_a: CHEBI:3098 is_a: CHEBI:27114 [Term] id: CHEBI:17687 name: glycocholic acid alt_id: CHEBI:24378 alt_id: CHEBI:42804 alt_id: CHEBI:11894 alt_id: CHEBI:5464 alt_id: CHEBI:20215 def: "A bile acid glycine conjugate that has formula C26H43NO6." [] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "N-choloylglycine" RELATED [ChemIDplus:] synonym: "GLYCOCHOLIC ACID" EXACT [PDBeChem:] synonym: "Glycocholic acid" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" RELATED [ChEBI:] synonym: "C26H43NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:475-31-0 "CAS Registry Number" xref: ChEMBL:542313 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST05030001 "LIPID MAPS instance" xref: Beilstein:2955826 "Beilstein Registry Number" xref: PDBeChem:GCH "PDBeChem" xref: KEGG COMPOUND:C01921 "KEGG COMPOUND" xref: KEGG COMPOUND:475-31-0 "CAS Registry Number" xref: ChemIDplus:475-31-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36255 relationship: is_conjugate_acid_of CHEBI:29746 [Term] id: CHEBI:52023 name: hyodeoxycholic acid def: "A 6alpha-hydroxy steroid that has formula C24H40O4." [] synonym: "7-Deoxyhyocholic acid" RELATED [ChemIDplus:] synonym: "6alpha-Hydroxylithocholate" RELATED [SUBMITTER:] synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hyodesoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,6alpha-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-SIBKNCMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMST04010024 "LIPID MAPS instance" xref: ChemIDplus:83-49-8 "CAS Registry Number" xref: Beilstein:3218394 "Beilstein Registry Number" xref: Wikipedia:Hyodeoxycholic_Acid "Wikipedia" xref: SUBMITTER:C15517 "KEGG COMPOUND" xref: ChEMBL:541984 "ChEMBL COMPOUND" is_a: CHEBI:36835 is_a: CHEBI:36850 relationship: has_functional_parent CHEBI:16359 relationship: is_conjugate_acid_of CHEBI:58875 [Term] id: CHEBI:52030 name: murideoxycholic acid def: "A 6beta-hydroxy steroid that has formula C24H40O4." [] synonym: "6beta-Hydroxylithocholate" RELATED [SUBMITTER:] synonym: "3alpha,6beta-dihydroxycholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,6beta-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:] synonym: "6beta-hydroxylithocholic acid" RELATED [SUBMITTER:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:541982 "ChEMBL COMPOUND" xref: ChEBI:LMST04010025 "LIPID MAPS instance" xref: SUBMITTER:C15515 "KEGG COMPOUND" is_a: CHEBI:36835 is_a: CHEBI:36851 relationship: has_functional_parent CHEBI:16359 relationship: is_conjugate_acid_of CHEBI:58876 [Term] id: CHEBI:52031 name: glycochenodeoxycholic acid 7-sulfate def: "A sulfooxy steroid that has formula C26H43NO8S." [] synonym: "N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine" RELATED [SUBMITTER:] synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H43NO8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15559 "KEGG COMPOUND" is_a: CHEBI:52035 relationship: has_functional_parent CHEBI:16359 relationship: is_conjugate_acid_of CHEBI:58877 [Term] id: CHEBI:363227 name: 6alpha,20xi-murideoxycholic acid def: "The 6alpha,20xi-stereomer of murideoxycholic acid." [] synonym: "3alpha,6alpha-dihydroxy-5beta,20xi-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-LJESHCOTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18307294 "PubMed citation" relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36835 is_a: CHEBI:36850 [Term] id: CHEBI:488147 name: 23(S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)C[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15?,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZHNFLHDHLLRG-SDQPWGEZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:3098 relationship: has_functional_parent CHEBI:16359 [Term] id: CHEBI:36260 name: monohydroxy-5beta-cholanic acid synonym: "monohydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:16325 name: lithocholic acid alt_id: CHEBI:20238 alt_id: CHEBI:1711 alt_id: CHEBI:20239 def: "A monohydroxy-5beta-cholanic acid that has formula C24H40O3." [] synonym: "3alpha-hydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxy-5beta-cholanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3alpha,5beta)-3-hydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "5beta-cholanic acid-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Hydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Lithocholic acid" EXACT [KEGG COMPOUND:] synonym: "C24H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3217757 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010003 "LIPID MAPS instance" xref: ChemIDplus:434-13-9 "CAS Registry Number" xref: ChEMBL:504688 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:434-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C03990 "KEGG COMPOUND" xref: KEGG COMPOUND:434-13-9 "CAS Registry Number" is_a: CHEBI:3098 is_a: CHEBI:36260 relationship: is_conjugate_acid_of CHEBI:29744 [Term] id: CHEBI:37998 name: glycolithocholic acid def: "The glycine conjugate of lithocholic acid." [] synonym: "Glycolithocholate" RELATED [KEGG COMPOUND:] synonym: "Lithocholic acid glycine conjugate" RELATED [ChemIDplus:] synonym: "N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithocholylglycine" RELATED [ChemIDplus:] synonym: "N-((3-alpha,5-beta)-3-Hydroxy-24-oxocholan-24-yl)glycine" RELATED [ChemIDplus:] synonym: "C26H43NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15557 "KEGG COMPOUND" xref: KEGG COMPOUND:474-74-8 "CAS Registry Number" xref: ChemIDplus:474-74-8 "CAS Registry Number" xref: ChEMBL:542287 "ChEMBL COMPOUND" xref: Beilstein:3174407 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16325 is_a: CHEBI:36255 relationship: is_conjugate_acid_of CHEBI:60008 [Term] id: CHEBI:3098 name: bile acid def: "Any member of a group of steroid carboxylic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine." [] synonym: "bile acids" RELATED [ChEBI:] synonym: "Bile acid" EXACT [KEGG COMPOUND:] synonym: "Gallensaeuren" RELATED [ChEBI:] synonym: "Bile salt" RELATED [KEGG COMPOUND:] synonym: "Gallensaeure" RELATED [ChEBI:] xref: KEGG COMPOUND:C01558 "KEGG COMPOUND" is_a: CHEBI:36078 is_a: CHEBI:24663 is_a: CHEBI:25384 [Term] id: CHEBI:36239 name: 5alpha-cholanic acid def: "A cholanic acid having 5alpha-configuration." [] synonym: "allocholanic acid" RELATED [ChEBI:] synonym: "5alpha-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-NIRKWIOJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04010002 "LIPID MAPS instance" xref: Reaxys:3214793 "Reaxys Registry Number" xref: Beilstein:3214793 "Beilstein Registry Number" is_a: CHEBI:36237 is_a: CHEBI:36246 [Term] id: CHEBI:36246 name: 5alpha-cholanic acids is_a: CHEBI:36278 relationship: has_parent_hydride CHEBI:20642 [Term] id: CHEBI:36248 name: 5beta-cholanic acids is_a: CHEBI:36278 relationship: has_parent_hydride CHEBI:20664 [Term] id: CHEBI:47888 name: prednisolone-16-carboxylic acid def: "A steroid acid that has formula C22H28O7." [] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXQRWCHLWOYTA-PYQKVRMJSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:47891 [Term] id: CHEBI:47889 name: prednisolone-16alpha-carboxylic acid def: "A prednisolone-16-carboxylic acid that has formula C22H28O7." [] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXQRWCHLWOYTA-YENSXTRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6750179 "Beilstein Registry Number" is_a: CHEBI:47888 [Term] id: CHEBI:47890 name: methyl prednisolone-16alpha-carboxylate def: "A methyl prednisolone-16-carboxylate that has formula C23H30O7." [] synonym: "methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid" RELATED [ChemIDplus:] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-methoxycarbonylprednisolone" RELATED [ChEBI:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIXVWCOGOOOGH-UAHQIDPDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111802-47-2 "CAS Registry Number" xref: Beilstein:4213580 "Beilstein Registry Number" is_a: CHEBI:47886 relationship: has_functional_parent CHEBI:47889 [Term] id: CHEBI:47886 name: methyl prednisolone-16-carboxylate def: "A steroid acid ester that has formula C23H30O7." [] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIXVWCOGOOOGH-ZIIXMLBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10733581 "Beilstein Registry Number" is_a: CHEBI:47887 relationship: has_functional_parent CHEBI:47888 [Term] id: CHEBI:18134 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid alt_id: CHEBI:11908 alt_id: CHEBI:1719 def: "A steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position." [] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT [UniProt:] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C29H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFZKTIHSICSPG-DSHYQQBWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04840 "KEGG COMPOUND" is_a: CHEBI:47891 is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:58387 [Term] id: CHEBI:49273 name: cholenoic acid synonym: "cholenoic acids" RELATED [ChEBI:] is_a: CHEBI:47891 is_a: CHEBI:36078 [Term] id: CHEBI:49275 name: chol-4-en-24-oic acid def: "A cholenoic acid that has formula C24H38O2." [] synonym: "chol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBRXVOBWAQSXOY-HGZXIFPPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3157672 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010264 "LIPID MAPS instance" is_a: CHEBI:49273 [Term] id: CHEBI:49269 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid def: "A 12alpha-hydroxy steroid that has formula C24H36O5." [] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate" RELATED [KEGG COMPOUND:] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid" RELATED [ChEBI:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3171824 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010241 "LIPID MAPS instance" xref: KEGG COMPOUND:C15568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49275 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:47909 relationship: is_conjugate_acid_of CHEBI:58803 [Term] id: CHEBI:49277 name: chola-4,6-dien-24-oic acid def: "A cholenoic acid that has formula C24H36O2." [] synonym: "chola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVCCQBVZLDDJV-HGZXIFPPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3162958 "Beilstein Registry Number" is_a: CHEBI:49273 [Term] id: CHEBI:49270 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid def: "A 12alpha-hydroxy steroid that has formula C24H34O4." [] synonym: "12alpha-Hydroxy-3-oxochola-4,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12alpha-hydroxy-3-oxochola-4,6-dienoic acid" RELATED [ChEBI:] synonym: "C24H34O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVAMCYXFUWMLS-QUPGBHKMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15569 "KEGG COMPOUND" xref: Beilstein:3224435 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010245 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:49277 is_a: CHEBI:47909 is_a: CHEBI:36846 relationship: is_conjugate_acid_of CHEBI:58804 [Term] id: CHEBI:50156 name: canrenoic acid def: "A steroid acid that has formula C22H30O4." [] synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido canrenoico" RELATED INN [ChemIDplus:] synonym: "acide canrenoique" RELATED INN [ChemIDplus:] synonym: "acidum canrenoicum" RELATED INN [ChemIDplus:] synonym: "canrenoic acid" RELATED INN [ChemIDplus:] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid" RELATED [IUPAC:] synonym: "C22H30O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKZPPIHUVSDNM-WNHSNXHDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4138-96-9 "CAS Registry Number" xref: Beilstein:6234486 "Beilstein Registry Number" xref: ChEMBL:1139902 "ChEMBL COMPOUND" is_a: CHEBI:47891 relationship: is_conjugate_acid_of CHEBI:50159 [Term] id: CHEBI:62022 name: 3-(progesterone-4-yl)thiopropionic acid def: "A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position." [] synonym: "4-(2-carboxyethylthio)progesterone" RELATED [ChEBI:] synonym: "4-(2'-carboxyethylthio)-4-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(pregn-4-ene-3,20-dione-4-yl)thiopropanoic acid" RELATED [ChEBI:] synonym: "3-(progesterone-4-yl)thiopropanoic acid" RELATED [ChEBI:] synonym: "C24H34O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTJOSAPWTKBFKW-YDUFECBISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2815150 "PubMed citation" xref: Reaxys:5641566 "Reaxys Registry Number" xref: CiteXplore:11996928 "PubMed citation" is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:47891 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:62027 [Term] id: CHEBI:62023 name: 3-(progesterone-7alpha-yl)thiopropionic acid def: "A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position." [] synonym: "3-(pregn-4-ene-3,20-dione-7alpha-yl)thiopropanoic acid" RELATED [ChEBI:] synonym: "P4-7alpha-CET" RELATED [ChEBI:] synonym: "3-{[(7alpha)-3,20-dioxopregn-4-en-7-yl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(Carboxyethylthio)progesterone" RELATED [ChemIDplus:] synonym: "7alpha-(carboxyethylthio)progesterone" RELATED [ChEBI:] synonym: "7alpha-CET-P4" RELATED [ChEBI:] synonym: "7alpha-(carboxyethylthio)-P4" RELATED [ChEBI:] synonym: "C24H34O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOJZZBMFGDYFER-WTBIUSKOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7357523 "Reaxys Registry Number" xref: CiteXplore:18791859 "PubMed citation" xref: ChemIDplus:40845-01-0 "CAS Registry Number" xref: CiteXplore:4675794 "PubMed citation" xref: CiteXplore:11996928 "PubMed citation" is_a: CHEBI:47891 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:62027 relationship: has_functional_parent CHEBI:17026 [Term] id: CHEBI:62024 name: 6-\{3-[(progesterone-4-yl)thiopropionyl]amino\}hexanoic acid def: "A steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur." [] synonym: "6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]amino}hexanoic acid" RELATED [ChEBI:] synonym: "6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]amino}hexanoic acid" RELATED [ChEBI:] synonym: "6-{3-[(progesterone-4-yl)thiopropanoyl]amino}hexanoic acid" RELATED [ChEBI:] synonym: "6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H45NO5S/c1-19(32)21-10-11-22-20-8-9-24-28(37-18-14-26(34)31-17-6-4-5-7-27(35)36)25(33)13-16-30(24,3)23(20)12-15-29(21,22)2/h20-23H,4-18H2,1-3H3,(H,31,34)(H,35,36)/t20-,21+,22-,23-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYZSQJQMYZWSD-AOPJIFPQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9243291 "Reaxys Registry Number" xref: CiteXplore:11996928 "PubMed citation" is_a: CHEBI:47891 is_a: CHEBI:36885 is_a: CHEBI:47909 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:62027 [Term] id: CHEBI:62025 name: 6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoic acid def: "A steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur." [] synonym: "6-{[6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:] synonym: "6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:] synonym: "6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:] synonym: "C36H56N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOHRZHUXQCKVEO-WNAGJTSSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9246618 "Reaxys Registry Number" xref: CiteXplore:11996928 "PubMed citation" is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:47891 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:62027 [Term] id: CHEBI:62044 name: (20R)-20-(carboxymethyl)oxypregn-4-en-3-one def: "A steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function." [] synonym: "(20R)-20-hydroxypregn-4-en-3-one carboxymethyl ether" RELATED [ChEBI:] synonym: "{[(20R)-3-oxopregn-4-en-20-yl]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUKWZNZHAKAFNU-LBPUPLFVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:47909 is_a: CHEBI:47891 [Term] id: CHEBI:62045 name: (20S)-20-(carboxymethyl)oxypregn-4-en-3-one def: "A steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function." [] synonym: "(20S)-20-hydroxypregn-4-en-3-one carboxymethyl ether" RELATED [ChEBI:] synonym: "{[(20S)-3-oxopregn-4-en-20-yl]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUKWZNZHAKAFNU-ATUDNIAQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:47891 is_a: CHEBI:47909 [Term] id: CHEBI:62460 name: helvolic acid def: "A steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24." [] synonym: "(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid" RELATED [ChemIDplus:] synonym: "(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumigacin" RELATED [ChemIDplus:] synonym: "16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid" RELATED [ChemIDplus:] synonym: "C33H44O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFZYGLOIJNNRM-OAJDADRGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:549158 "ChEMBL COMPOUND" xref: ChemIDplus:29400-42-8 "CAS Registry Number" xref: CiteXplore:19216560 "PubMed citation" xref: ChemIDplus:3230584 "Beilstein Registry Number" is_a: CHEBI:47891 relationship: has_parent_hydride CHEBI:36488 relationship: is_conjugate_acid_of CHEBI:62461 [Term] id: CHEBI:62852 name: 6beta-[N-(carboxymethylamino)carbonyl]methoxy-17beta-estradiol def: "A steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position" [] synonym: "6beta-EMC-17beta-estradiol" RELATED [ChEBI:] synonym: "N-({[(6beta,17beta)-3,17-dihydroxyestra-1(10),2,4-trien-6-yl]oxy}acetyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta-estradiol-6-EMC" RELATED [ChEBI:] synonym: "C22H29NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](OCC(=O)NCC(O)=O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEGKAYVSLKDROK-WCGJJXIBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:47891 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:63842 name: 4-carboxy-4-methylzymosterol def: "A steroid acid, the 4-carboxy-4-methyl derivative of zymosterol." [] synonym: "4-methyl,4-carboxy-5alpha-cholesta-8(9),24-dien-3beta-ol" RELATED [ChEBI:] synonym: "3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWAIWDQTCHPTH-CKXAGKIBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36836 relationship: has_functional_parent CHEBI:18252 is_a: CHEBI:47891 [Term] id: CHEBI:63844 name: 4-carboxyzymosterol def: "A steroid acid, the 4-carboxy derivative of zymosterol." [] synonym: "4-carboxy-5alpha-cholesta-8(9),24-dien-3beta-ol" RELATED [ChEBI:] synonym: "3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHIWIFRQJXLNEU-XSJUYMIFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47891 relationship: has_functional_parent CHEBI:18252 relationship: is_conjugate_acid_of CHEBI:64967 is_a: CHEBI:35348 [Term] id: CHEBI:48660 name: biphenylyl carboxylic acid synonym: "biphenylyl carboxylic acids" RELATED [ChEBI:] synonym: "biphenylyl carboxylic acid" EXACT [ChEBI:] synonym: "biphenyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:48659 name: 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid def: "A biphenylyl carboxylic acid that has formula C24H21F3O3." [] synonym: "2-(5-(phenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "2-[5-phenoxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKWJJUIYSFQHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 relationship: has_role CHEBI:48668 [Term] id: CHEBI:48658 name: 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid def: "A biphenylyl carboxylic acid that has formula C24H20F4O3." [] synonym: "2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-(4-fluorophenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "C24H20F4O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=KAWUMBNUWGJBOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 relationship: has_role CHEBI:48668 [Term] id: CHEBI:49052 name: ureidocarboxylic acid is_a: CHEBI:33575 [Term] id: CHEBI:31132 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid def: "An ureidocarboxylic acid that has formula C5H6N4O5." [] synonym: "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12248 "KEGG COMPOUND" is_a: CHEBI:49052 relationship: is_conjugate_acid_of CHEBI:58639 [Term] id: CHEBI:49050 name: ureidoglycolic acid alt_id: CHEBI:27224 alt_id: CHEBI:9891 def: "An ureidocarboxylic acid that has formula C3H6N2O4." [] synonym: "(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05241 "KEGG COMPOUND" is_a: CHEBI:49052 relationship: has_functional_parent CHEBI:17497 [Term] id: CHEBI:28785 name: (+)-ureidoglycolic acid alt_id: CHEBI:18457 alt_id: CHEBI:50 def: "An ureidoglycolic acid that has formula C3H6N2O4." [] synonym: "(+)-ureidoglycolate" RELATED [ChEBI:] synonym: "(2R)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(+)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02766 "KEGG COMPOUND" xref: KEGG COMPOUND:103192-53-6 "CAS Registry Number" is_a: CHEBI:49050 relationship: is_enantiomer_of CHEBI:15412 [Term] id: CHEBI:15412 name: (-)-ureidoglycolic acid alt_id: CHEBI:18499 alt_id: CHEBI:10783 alt_id: CHEBI:18804 alt_id: CHEBI:11076 alt_id: CHEBI:121 def: "The (-)-enantiomer of ureidoglycolic acid." [] synonym: "(2S)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ureidoglycolic acid" RELATED [UniProt:] synonym: "(-)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(S)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00603 "KEGG COMPOUND" is_a: CHEBI:49050 relationship: is_enantiomer_of CHEBI:28785 relationship: is_conjugate_acid_of CHEBI:57296 [Term] id: CHEBI:1670 name: 3-ureidoisobutyric acid def: "An ureidocarboxylic acid that has formula C5H10N2O3." [] synonym: "3-Ureidoisobutyrate" RELATED [KEGG COMPOUND:] synonym: "3-((aminocarbonyl)amino)-2-methylpropanoic acid" RELATED [ChemIDplus:] synonym: "3-carbamoylamino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-ureidoisobutyric acid" RELATED [ChemIDplus:] synonym: "beta-UBA" RELATED [ChemIDplus:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=PHENTZNALBMCQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05100 "KEGG COMPOUND" xref: Beilstein:1768736 "Beilstein Registry Number" xref: ChemIDplus:2905-86-4 "CAS Registry Number" is_a: CHEBI:49052 [Term] id: CHEBI:49053 name: N-carbamoylvaline def: "An ureidocarboxylic acid that has formula C6H12N2O3." [] synonym: "2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoylvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724335 "Beilstein Registry Number" is_a: CHEBI:49052 [Term] id: CHEBI:41469 name: N-carbamoyl-D-valine def: "A N-carbamoylvaline that has formula C6H12N2O3." [] synonym: "3-METHYL-2-UREIDO-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "N-carbamoyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6844133 "Beilstein Registry Number" xref: PDBeChem:CDV "PDBeChem" xref: ChEMBL:417976 "ChEMBL COMPOUND" is_a: CHEBI:49053 relationship: is_enantiomer_of CHEBI:49054 [Term] id: CHEBI:49054 name: N-carbamoyl-L-valine def: "A N-carbamoylvaline that has formula C6H12N2O3." [] synonym: "N-carbamoyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4968963 "Beilstein Registry Number" is_a: CHEBI:49053 relationship: is_enantiomer_of CHEBI:41469 [Term] id: CHEBI:50861 name: treprostinil def: "A carboxylic acid that has formula C23H34O5." [] synonym: "treprostinil" RELATED INN [ChEBI:] synonym: "treprostinilo" RELATED INN [ChEBI:] synonym: "({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "treprostinil" RELATED INN [ChEBI:] synonym: "treprostinilum" RELATED INN [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJMKGZZBBTTOY-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00374 "DrugBank" xref: KEGG DRUG:D06213 "KEGG DRUG" xref: ChemIDplus:81846-19-7 "CAS Registry Number" relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35620 is_a: CHEBI:25477 is_a: CHEBI:33575 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35554 [Term] id: CHEBI:124991 name: cefalotin alt_id: CHEBI:41547 alt_id: CHEBI:50895 def: "A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections." [] synonym: "CET" RELATED [ChEBI:] synonym: "7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CEPHALOTHIN" RELATED [PDBeChem:] synonym: "cefalotinum" RELATED INN [ChEBI:] synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefalothin" RELATED [DrugBank:] synonym: "3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "cefalotina" RELATED INN [ChEBI:] synonym: "cefalotin" RELATED INN [ChEBI:] synonym: "7-(2-Thienylacetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "Cephalothin" RELATED [DrugBank:] synonym: "7-(Thiophene-2-acetamido)cephalosporin" RELATED [ChemIDplus:] synonym: "Cephalotin" RELATED [DrugBank:] synonym: "cefalotine" RELATED INN [ChEBI:] synonym: "C16H16N2O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6176550 "PubMed citation" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: Wikipedia:Cephalothin "Wikipedia" xref: PDBeChem:CLS "PDBeChem" xref: Patent:US3218318 "Patent" xref: KEGG DRUG:D07635 "KEGG DRUG" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB00456 "DrugBank" xref: ChemIDplus:153-61-7 "CAS Registry Number" xref: Patent:FR1384197 "Patent" xref: CiteXplore:10930630 "PubMed citation" xref: KEGG COMPOUND:C07761 "KEGG COMPOUND" xref: Beilstein:945586 "Beilstein Registry Number" relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36047 is_a: CHEBI:23066 is_a: CHEBI:33575 is_a: CHEBI:26961 is_a: CHEBI:50896 relationship: is_conjugate_acid_of CHEBI:50897 [Term] id: CHEBI:51705 name: octacarboxylic acid def: "An oxoacid containing eight carboxy groups." [] synonym: "octacarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:27258 name: uroporphyrinogen synonym: "uroporphyrinogens" RELATED [ChEBI:] synonym: "C40H44N4O16" RELATED FORMULA [ChEBI:] is_a: CHEBI:36321 is_a: CHEBI:51705 [Term] id: CHEBI:28766 name: uroporphyrinogen I alt_id: CHEBI:9904 alt_id: CHEBI:27256 def: "An uroporphyrinogen that has formula C40H44N4O16." [] synonym: "uroporphyrinogen-I" RELATED [MetaCyc:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "uro'gen I" RELATED [ChEBI:] synonym: "Uroporphyrinogen I" EXACT [KEGG COMPOUND:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)" RELATED InChI [ChEBI:] synonym: "InChIKey=QTTNOSKSLATGQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17345569 "PubMed citation" xref: CiteXplore:6724109 "PubMed citation" xref: CiteXplore:9019298 "PubMed citation" xref: MetaCyc:CPD-11444 "MetaCyc" xref: KEGG COMPOUND:1867-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C05766 "KEGG COMPOUND" xref: Beilstein:605191 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:62626 is_a: CHEBI:27258 [Term] id: CHEBI:15437 name: uroporphyrinogen III alt_id: CHEBI:27257 alt_id: CHEBI:15300 alt_id: CHEBI:9905 def: "An uroporphyrinogen that has formula C40H44N4O16." [] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "uro'gen III" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "Uroporphyrinogen III" EXACT [KEGG COMPOUND:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)" RELATED InChI [ChEBI:] synonym: "InChIKey=HUHWZXWWOFSFKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1166130 "Gmelin Registry Number" xref: Beilstein:605190 "Beilstein Registry Number" xref: ChemIDplus:1976-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C01051 "KEGG COMPOUND" xref: KEGG COMPOUND:1976-85-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57308 is_a: CHEBI:27258 [Term] id: CHEBI:25865 name: penicillanic acids is_a: CHEBI:35992 is_a: CHEBI:33575 [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid alt_id: CHEBI:2172 alt_id: CHEBI:20705 def: "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins; it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics." [] synonym: "6-Apa" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "Phenacyl 6-aminopenicillinate" RELATED [ChemIDplus:] synonym: "6-Aminopenicillamine acid" RELATED [ChemIDplus:] synonym: "Penin" RELATED [ChemIDplus:] synonym: "6-Aps" RELATED [ChemIDplus:] synonym: "Penicin" RELATED [ChemIDplus:] synonym: "Aminopenicillanic acid" RELATED [ChemIDplus:] synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-APA" RELATED [ChEBI:] synonym: "6-Aminopenicillanic acid" EXACT [KEGG COMPOUND:] synonym: "6-Aminopenicillanate" RELATED [KEGG COMPOUND:] synonym: "C8H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:959078 "Beilstein Registry Number" xref: Gmelin:1876702 "Gmelin Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: ChemIDplus:551-16-6 "CAS Registry Number" xref: Beilstein:15080 "Beilstein Registry Number" xref: CiteXplore:6166603 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" xref: KEGG COMPOUND:551-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C02954 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37806 relationship: is_tautomer_of CHEBI:57869 is_a: CHEBI:25865 relationship: is_conjugate_base_of CHEBI:30938 [Term] id: CHEBI:17334 name: penicillin alt_id: CHEBI:14742 alt_id: CHEBI:7961 alt_id: CHEBI:25869 def: "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6." [] synonym: "penicillins" RELATED [ChEBI:] synonym: "penicillin" EXACT [UniProt:] synonym: "Penicillin" EXACT [KEGG COMPOUND:] synonym: "penicillins" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N2O4SR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1502708 "PubMed citation" xref: CiteXplore:7798534 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: KEGG COMPOUND:C00395 "KEGG COMPOUND" is_a: CHEBI:25865 relationship: has_functional_parent CHEBI:16705 [Term] id: CHEBI:7809 name: oxacillin def: "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6." [] synonym: "5-methyl-3-phenyl-4-isoxazolyl-penicillin" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "oxazocillin" RELATED [ChemIDplus:] synonym: "(5-methyl-3-phenyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid" RELATED [ChEBI:] synonym: "Oxacillin" EXACT [KEGG COMPOUND:] synonym: "C19H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08307 "KEGG DRUG" xref: KEGG COMPOUND:66-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C07334 "KEGG COMPOUND" xref: Beilstein:1093589 "Beilstein Registry Number" xref: ChemIDplus:66-79-5 "CAS Registry Number" xref: DrugBank:DB00713 "DrugBank" xref: CiteXplore:8566082 "PubMed citation" xref: Patent:US2996501 "Patent" xref: ChEMBL:156432 "ChEMBL COMPOUND" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52132 relationship: has_role CHEBI:33282 [Term] id: CHEBI:49566 name: cloxacillin alt_id: CHEBI:49565 alt_id: CHEBI:3765 def: "A semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6." [] synonym: "cloxacillin" RELATED INN [KEGG DRUG:] synonym: "cloxacilline" RELATED INN [ChemIDplus:] synonym: "cloxacilina" RELATED INN [ChemIDplus:] synonym: "cloxacillinum" RELATED INN [ChemIDplus:] synonym: "CLOXACILLIN" EXACT [PDBeChem:] synonym: "(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "Cloxacillin" EXACT [KEGG COMPOUND:] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:176766 "ChEMBL COMPOUND" xref: KEGG DRUG:D07733 "KEGG DRUG" xref: DrugBank:DB01147 "DrugBank" xref: Wikipedia:Oxacillin "Wikipedia" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:8566082 "PubMed citation" xref: Patent:US2996501 "Patent" xref: PDBeChem:CXN "PDBeChem" xref: ChemIDplus:61-72-3 "CAS Registry Number" xref: Beilstein:1232834 "Beilstein Registry Number" xref: KEGG COMPOUND:C06923 "KEGG COMPOUND" xref: KEGG COMPOUND:61-72-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:51350 relationship: has_role CHEBI:33282 is_a: CHEBI:17334 relationship: has_functional_parent CHEBI:7809 [Term] id: CHEBI:18165 name: isopenicillin N alt_id: CHEBI:6036 alt_id: CHEBI:14472 alt_id: CHEBI:43447 def: "A penicillin that has formula C14H21N3O6S." [] synonym: "(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopenicillin N" EXACT [KEGG COMPOUND:] synonym: "ISOPENICILLIN N" EXACT [PDBeChem:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GTQWGBSQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5311821 "Beilstein Registry Number" xref: KEGG COMPOUND:C05557 "KEGG COMPOUND" xref: PDBeChem:IP1 "PDBeChem" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:58399 [Term] id: CHEBI:28971 name: ampicillin alt_id: CHEBI:45042 alt_id: CHEBI:22536 alt_id: CHEBI:40648 alt_id: CHEBI:2683 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." [] synonym: "D-(-)-ampicillin" RELATED [ChemIDplus:] synonym: "AP" RELATED [ChEBI:] synonym: "ampicilline" RELATED INN [ChemIDplus:] synonym: "ampicilina" RELATED INN [ChemIDplus:] synonym: "ABPC" RELATED [ChEBI:] synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "aminobenzylpenicillin" RELATED [DrugBank:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ampicillin anhydrous" RELATED [DrugBank:] synonym: "ampicillinum" RELATED INN [ChemIDplus:] synonym: "ampicillin acid" RELATED [DrugBank:] synonym: "ampicillin" RELATED INN [ChemIDplus:] synonym: "AMP" RELATED [ChEBI:] synonym: "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "Ampicillin" EXACT [KEGG COMPOUND:] synonym: "Anhydrous ampicillin" RELATED [KEGG COMPOUND:] synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00204 "KEGG DRUG" xref: Patent:US2985648 "Patent" xref: ChEMBL:405519 "ChEMBL COMPOUND" xref: Beilstein:4300240 "Beilstein Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: Patent:GB902703 "Patent" xref: Patent:US3157640 "Patent" xref: CiteXplore:12569987 "PubMed citation" xref: ChemIDplus:69-53-4 "CAS Registry Number" xref: PDB:1H8S "PDB" xref: Reaxys:4300240 "Reaxys Registry Number" xref: Wikipedia:Ampicillin "Wikipedia" xref: DrugBank:DB00415 "DrugBank" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: PDBeChem:AIC "PDBeChem" xref: KEGG COMPOUND:C06574 "KEGG COMPOUND" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:50658 is_a: CHEBI:27933 [Term] id: CHEBI:8255 name: pivampicillin def: "A penicillanic acid ester that has formula C22H29N3O6S." [] synonym: "pivampicilina" RELATED INN [ChemIDplus:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pivampicilline" RELATED INN [ChemIDplus:] synonym: "pivaloyloxymethyl ampicillinate" RELATED [ChemIDplus:] synonym: "pivampicillinum" RELATED INN [ChemIDplus:] synonym: "ampicillin pivaloyloxymethyl ester" RELATED [ChemIDplus:] synonym: "pivampicillin" RELATED INN [ChemIDplus:] synonym: "C22H29N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEMIJUDPLILVNQ-ZXFNITATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5406076 "Beilstein Registry Number" xref: Patent:US3660575 "Patent" xref: KEGG COMPOUND:33817-20-8 "CAS Registry Number" xref: ChemIDplus:33817-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C11750 "KEGG COMPOUND" is_a: CHEBI:51212 relationship: has_functional_parent CHEBI:28971 [Term] id: CHEBI:51770 name: sultamicillin def: "A penicillanic acid ester that has formula C25H30N4O9S2." [] synonym: "sultamicilina" RELATED [ChemIDplus:] synonym: "sultamicillin" RELATED INN [ChemIDplus:] synonym: "sultamicillinum" RELATED [ChemIDplus:] synonym: "({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "VD 1827" RELATED [ChemIDplus:] synonym: "C25H30N4O9S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPYGFNJSCUDTBT-PMLPCWDUSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE3018590 "Patent" xref: ChEMBL:551591 "ChEMBL COMPOUND" xref: Patent:ZA8001885 "Patent" xref: Patent:US4244951 "Patent" xref: ChemIDplus:76497-13-7 "CAS Registry Number" xref: Beilstein:8958037 "Beilstein Registry Number" is_a: CHEBI:51212 relationship: has_functional_parent CHEBI:28971 relationship: has_functional_parent CHEBI:9321 [Term] id: CHEBI:2968 name: bacampicillin def: "A semisynthetic prodrug of ampicillin, being its 1-ethoxycarbonyloxyethyl ester." [] synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "bacampicillin" RELATED INN [KEGG DRUG:] synonym: "1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "bacampicilina" RELATED INN [ChemIDplus:] synonym: "bacampicillinum" RELATED [ChemIDplus:] synonym: "bacampicilline" RELATED INN [ChemIDplus:] synonym: "1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate" RELATED [ChemIDplus:] synonym: "C21H27N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08122 "KEGG COMPOUND" xref: KEGG COMPOUND:50972-17-3 "CAS Registry Number" xref: ChEMBL:553719 "ChEMBL COMPOUND" xref: Beilstein:5784318 "Beilstein Registry Number" xref: Wikipedia:Bacampicillin "Wikipedia" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG DRUG:D07487 "KEGG DRUG" xref: ChemIDplus:50972-17-3 "CAS Registry Number" xref: CiteXplore:464583 "PubMed citation" xref: Patent:US3873521 "Patent" xref: Patent:DE2144457 "Patent" xref: Patent:US3939270 "Patent" is_a: CHEBI:51212 relationship: has_functional_parent CHEBI:28971 relationship: has_role CHEBI:50266 [Term] id: CHEBI:53704 name: ampicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of ampicillin." [] synonym: "(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carbonyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "APO" RELATED [ChEBI:] synonym: "ampicilloyl" RELATED [ChEBI:] synonym: "C16H20N3O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7275823 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:28971 [Term] id: CHEBI:58974 name: epicillin def: "A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group." [] synonym: "Dihydroampicillin" RELATED [ChemIDplus:] synonym: "epicillin" RELATED INN [ChemIDplus:] synonym: "6beta-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epicillinum" RELATED INN [ChemIDplus:] synonym: "Dexacillin" RELATED [ChemIDplus:] synonym: "epicilina" RELATED INN [ChemIDplus:] synonym: "epicilline" RELATED INN [ChemIDplus:] synonym: "C16H21N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPBAFSBGYDKNRG-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1701026 "PubMed citation" xref: Beilstein:1091831 "Beilstein Registry Number" xref: ChemIDplus:26774-90-3 "CAS Registry Number" is_a: CHEBI:17334 relationship: has_functional_parent CHEBI:28971 [Term] id: CHEBI:51207 name: penicillin O def: "A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum." [] synonym: "almecilina" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "penicillin AT" RELATED [ChemIDplus:] synonym: "almecilline" RELATED INN [ChemIDplus:] synonym: "allylthiomethylpenicillin" RELATED [ChemIDplus:] synonym: "almecillinum" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "allylmercaptomethylpenicillinic acid" RELATED [ChemIDplus:] synonym: "allylmercaptomethylpenicillin" RELATED [ChemIDplus:] synonym: "almecillin" RELATED INN [ChemIDplus:] synonym: "6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QULKGELYPOJSLP-WCABBAIRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2623876 "Patent" xref: Reaxys:44307 "Reaxys Registry Number" xref: ChemIDplus:87-09-2 "CAS Registry Number" xref: Patent:US2528175 "Patent" xref: CiteXplore:13761469 "PubMed citation" xref: Beilstein:44307 "Beilstein Registry Number" is_a: CHEBI:17334 [Term] id: CHEBI:63404 name: allylmercaptomethylpenicilloyl group def: "An organyl group formed from nucleophilic cleavage of the beta-lactam ring of penicillin O." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AMMPO" RELATED [ChEBI:] synonym: "C13H19N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:13930142 "PubMed citation" is_a: CHEBI:33249 relationship: has_functional_parent CHEBI:51207 [Term] id: CHEBI:51208 name: mecillinam def: "A penicillin that has formula C15H23N3O3S." [] synonym: "mecilinamo" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "mecillinamum" RELATED INN [ChemIDplus:] synonym: "Coactin" RELATED BRAND_NAME [DrugBank:] synonym: "amdinocillin" RELATED [ChemIDplus:] synonym: "penicillin HX" RELATED [ChemIDplus:] synonym: "mecillinam" RELATED INN [ChemIDplus:] synonym: "6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWWVAEOLVKTZFQ-NTZNESFSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:336688 "ChEMBL COMPOUND" xref: Beilstein:1223657 "Beilstein Registry Number" xref: Patent:DE2055531 "Patent" xref: Patent:US3957764 "Patent" xref: ChemIDplus:32887-01-7 "CAS Registry Number" xref: DrugBank:DB01163 "DrugBank" is_a: CHEBI:17334 [Term] id: CHEBI:51210 name: pivmecillinam def: "A penicillanic acid ester that has formula C21H33N3O5S." [] synonym: "pivmecilinamo" RELATED INN [ChemIDplus:] synonym: "pivmecillinamum" RELATED INN [ChemIDplus:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pivmecillinam" RELATED INN [ChemIDplus:] synonym: "amdinocillin pivoxil" RELATED [ChemIDplus:] synonym: "amdinocillin, pivaloyloxymethyl ester" RELATED [ChEBI:] synonym: "C21H33N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPGNOVNWUSPMDP-HLLBOEOZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32886-97-8 "CAS Registry Number" xref: Patent:DE2055531 "Patent" xref: Patent:US3957764 "Patent" xref: Beilstein:9014155 "Beilstein Registry Number" xref: DrugBank:DB01605 "DrugBank" xref: ChEMBL:1139384 "ChEMBL COMPOUND" is_a: CHEBI:51212 relationship: has_functional_parent CHEBI:51208 [Term] id: CHEBI:2676 name: amoxicillin alt_id: CHEBI:133770 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group." [] synonym: "alpha-amino-p-hydroxybenzylpenicillin" RELATED [ChemIDplus:] synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "amoxycillin" RELATED [ChemIDplus:] synonym: "amoxicillin" RELATED INN [KEGG DRUG:] synonym: "AMPC" RELATED BRAND_NAME [DrugBank:] synonym: "Amopenixin" RELATED BRAND_NAME [DrugBank:] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "p-hydroxyampicillin" RELATED [ChemIDplus:] synonym: "AX" RELATED [ChEBI:] synonym: "amoxicilline" RELATED INN [ChemIDplus:] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amoxicillin" EXACT [KEGG COMPOUND:] synonym: "amoxicilina" RELATED INN [ChemIDplus:] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:] synonym: "amoxicillinum" RELATED INN [ChemIDplus:] synonym: "Amolin" RELATED BRAND_NAME [DrugBank:] synonym: "Moxal" RELATED BRAND_NAME [DrugBank:] synonym: "Amoxicillin anhydrous" RELATED [KEGG COMPOUND:] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB1241844 "Patent" xref: Patent:GB978178 "Patent" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: ChemIDplus:26787-78-0 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB01060 "DrugBank" xref: Patent:US3192198 "Patent" xref: CiteXplore:10930630 "PubMed citation" xref: KEGG COMPOUND:C06827 "KEGG COMPOUND" xref: Beilstein:4274654 "Beilstein Registry Number" xref: Wikipedia:Amoxicillin "Wikipedia" xref: CiteXplore:11906332 "PubMed citation" xref: CiteXplore:12850488 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:26787-78-0 "CAS Registry Number" xref: KEGG DRUG:D07452 "KEGG DRUG" xref: Patent:DE1942693 "Patent" xref: ChEMBL:243284 "ChEMBL COMPOUND" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51256 [Term] id: CHEBI:53705 name: amoxicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of amoxicillin." [] synonym: "(2R)-2-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AMO" RELATED [ChEBI:] synonym: "AXO" RELATED [ChEBI:] synonym: "amoxicilloyl" RELATED [ChEBI:] synonym: "C16H20N3O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:2438963 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:2676 [Term] id: CHEBI:53712 name: amoxicillanyl group def: "The acyl group formed from amoxicillin." [] synonym: "amoxicillanyl" RELATED [ChEBI:] synonym: "AXA" RELATED [ChEBI:] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:2676 [Term] id: CHEBI:53713 name: ampicillanyl group def: "The acyl group formed from ampicillin." [] synonym: "ampicillanyl" RELATED [ChEBI:] synonym: "APA" RELATED [ChEBI:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:2676 [Term] id: CHEBI:60639 name: amoxicillin diketopiperazine def: "A cyclic pseudoketone obtained via autoaminolysis of amoxicillin." [] synonym: "(2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amoxicillin 2,5-diketopiperazine" RELATED [ChEBI:] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIZCCQJEPBWGJU-YXLKDIQASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19968633 "PubMed citation" is_a: CHEBI:48875 relationship: has_functional_parent CHEBI:2676 is_a: CHEBI:36588 [Term] id: CHEBI:51691 name: apalcillin def: "A penicillin that has formula C25H23N5O6S." [] synonym: "apalcillin" RELATED INN [ChEBI:] synonym: "apalcilline" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "apalcilina" RELATED [ChemIDplus:] synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "apalcillinum" RELATED INN [ChemIDplus:] synonym: "C25H23N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMQVYNAURODYCQ-SLFBBCNNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6030446 "Beilstein Registry Number" xref: ChemIDplus:63469-19-2 "CAS Registry Number" xref: Beilstein:6494943 "Beilstein Registry Number" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51699 [Term] id: CHEBI:51758 name: azidocillin def: "A penicillin that has formula C16H17N5O4S." [] synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "azidocillinum" RELATED [ChemIDplus:] synonym: "azidocillin" EXACT [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "azidocilina" RELATED INN [ChemIDplus:] synonym: "D-(-)-(alpha-azidobenzyl)penicillin" RELATED [ChemIDplus:] synonym: "azidocilline" RELATED INN [ChemIDplus:] synonym: "C16H17N5O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB940488 "Patent" xref: ChemIDplus:17243-38-8 "CAS Registry Number" xref: Patent:US3293242 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51762 [Term] id: CHEBI:58977 name: azidocilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of azidocillin." [] synonym: "Azidocilloyl" RELATED [ChEBI:] synonym: "(2R)-2-[(2R)-2-azido-2-phenylacetyl]amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N5O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:6153079 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:51758 [Term] id: CHEBI:9587 name: ticarcillin def: "A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side group." [] synonym: "ticarcillin" RELATED INN [ChemIDplus:] synonym: "ticarcilline" RELATED INN [ChemIDplus:] synonym: "ticarcillinum" RELATED INN [ChemIDplus:] synonym: "alpha-carboxy-3-thienylmethylpenicillin" RELATED [Patent:] synonym: "6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ticarcilina" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "C15H16N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34787-01-4 "CAS Registry Number" xref: Patent:BE646991 "Patent" xref: Wikipedia:Ticarcillin "Wikipedia" xref: ChEMBL:478225 "ChEMBL COMPOUND" xref: DrugBank:DB01607 "DrugBank" xref: KEGG COMPOUND:C07139 "KEGG COMPOUND" xref: Patent:US3282926 "Patent" xref: CiteXplore:12569987 "PubMed citation" xref: Reaxys:6009447 "Reaxys Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: Beilstein:6009447 "Beilstein Registry Number" xref: ChemIDplus:34787-01-4 "CAS Registry Number" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51811 [Term] id: CHEBI:31444 name: cyclacillin def: "A penicillin that has formula C15H23N3O4S." [] synonym: "6beta-(1-aminocyclohexanecarboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1-aminocyclohexyl)penicillin" RELATED [ChemIDplus:] synonym: "ciclacilina" RELATED INN [ChemIDplus:] synonym: "Ultracillin" RELATED BRAND_NAME [DrugBank:] synonym: "Cyclapen-W" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Calthor" RELATED BRAND_NAME [DrugBank:] synonym: "6-(1-aminocyclohexanecarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "Cyclacillin" EXACT [KEGG COMPOUND:] synonym: "Vastcillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ciclacilline" RELATED INN [ChemIDplus:] synonym: "Wyvital" RELATED BRAND_NAME [DrugBank:] synonym: "Bastcillin" RELATED BRAND_NAME [DrugBank:] synonym: "Cyclapen" RELATED BRAND_NAME [DrugBank:] synonym: "(2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(1-aminocyclohexylcarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "ciclacillinum" RELATED INN [ChemIDplus:] synonym: "ciclacillin" RELATED INN [KEGG DRUG:] synonym: "Citosarin" RELATED BRAND_NAME [DrugBank:] synonym: "Syngacillin" RELATED BRAND_NAME [DrugBank:] synonym: "Vipicil" RELATED BRAND_NAME [DrugBank:] synonym: "C15H23N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGBLNBBNRORJKI-WCABBAIRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE1800698 "Patent" xref: KEGG COMPOUND:C12766 "KEGG COMPOUND" xref: Patent:US3194802 "Patent" xref: ChemIDplus:3485-14-1 "CAS Registry Number" xref: Patent:US3478018 "Patent" xref: KEGG COMPOUND:3485-14-1 "CAS Registry Number" xref: Beilstein:849154 "Beilstein Registry Number" xref: DrugBank:DB01000 "DrugBank" xref: KEGG DRUG:D01334 "KEGG DRUG" xref: ChEMBL:774307 "ChEMBL COMPOUND" is_a: CHEBI:17334 [Term] id: CHEBI:51817 name: temocillin def: "A penicillin that has formula C16H18N2O7S2." [] synonym: "(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "N-((2S,5R,6S)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid" RELATED [ChemIDplus:] synonym: "temocillina" RELATED INN [ChemIDplus:] synonym: "6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "temocillin" RELATED INN [ChemIDplus:] synonym: "temocillinum" RELATED INN [ChemIDplus:] synonym: "temocilline" RELATED INN [ChemIDplus:] synonym: "C16H18N2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2600866 "Patent" xref: Beilstein:1094670 "Beilstein Registry Number" xref: ChemIDplus:66148-78-5 "CAS Registry Number" xref: ChEMBL:812275 "ChEMBL COMPOUND" xref: KEGG DRUG:D06064 "KEGG DRUG" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52438 [Term] id: CHEBI:2956 name: azlocillin alt_id: CHEBI:63225 def: "A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae." [] synonym: "azlocilina" RELATED INN [ChemIDplus:] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "azlocillinum" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "azlocillin" RELATED INN [KEGG DRUG:] synonym: "azlocilline" RELATED INN [ChemIDplus:] synonym: "C20H23N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21883661 "PubMed citation" xref: KEGG COMPOUND:37091-66-0 "CAS Registry Number" xref: Patent:FR2100682 "Patent" xref: Wikipedia:Azlocillin "Wikipedia" xref: CiteXplore:2068466 "PubMed citation" xref: CiteXplore:11397088 "PubMed citation" xref: CiteXplore:6810286 "PubMed citation" xref: ChEMBL:530506 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06839 "KEGG COMPOUND" xref: CiteXplore:11036013 "PubMed citation" xref: Patent:CN101585844 "Patent" xref: ChemIDplus:37091-66-0 "CAS Registry Number" xref: Beilstein:5785146 "Beilstein Registry Number" xref: KEGG DRUG:D02339 "KEGG DRUG" xref: CiteXplore:21219695 "PubMed citation" xref: CiteXplore:20363776 "PubMed citation" xref: Reaxys:5785146 "Reaxys Registry Number" xref: CiteXplore:19292999 "PubMed citation" xref: CiteXplore:6212725 "PubMed citation" xref: Patent:US3933795 "Patent" xref: CiteXplore:21360610 "PubMed citation" xref: CiteXplore:6231603 "PubMed citation" xref: CiteXplore:6289737 "PubMed citation" xref: DrugBank:DB01061 "DrugBank" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51863 [Term] id: CHEBI:3393 name: carbenicillin def: "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side chain." [] synonym: "carbenicilline" RELATED INN [DrugBank:] synonym: "alpha-phenyl(carboxymethylpenicillin)" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "carbenicilina" RELATED INN [DrugBank:] synonym: "carboxybenzylpenicillin" RELATED [DrugBank:] synonym: "alpha-carboxybenzylpencillin" RELATED [ChemIDplus:] synonym: "CBPC" RELATED [ChEBI:] synonym: "carbenicillinum" RELATED INN [DrugBank:] synonym: "carbenicillin" RELATED INN [KEGG DRUG:] synonym: "6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid" RELATED [ChemIDplus:] synonym: "C17H18N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1230663 "Beilstein Registry Number" xref: CiteXplore:6176550 "PubMed citation" xref: ChemIDplus:4697-36-3 "CAS Registry Number" xref: Wikipedia:Carbenicillin "Wikipedia" xref: CiteXplore:12569987 "PubMed citation" xref: Patent:US3142673 "Patent" xref: KEGG DRUG:D07614 "KEGG DRUG" xref: KEGG COMPOUND:4697-36-3 "CAS Registry Number" xref: Reaxys:1230663 "Reaxys Registry Number" xref: ChEMBL:318758 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06869 "KEGG COMPOUND" xref: DrugBank:DB00578 "DrugBank" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51897 [Term] id: CHEBI:3414 name: carfecillin def: "A penicillin that has formula C23H22N2O6S." [] synonym: "Carfecillin" EXACT [KEGG COMPOUND:] synonym: "6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansaeure" RELATED [ChemIDplus:] synonym: "carbenicillin phenyl ester" RELATED [ChemIDplus:] synonym: "Carbenicillin phenyl" RELATED [KEGG COMPOUND:] synonym: "carfecilline" RELATED INN [ChemIDplus:] synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carfecilina" RELATED INN [ChemIDplus:] synonym: "carfecillinum" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "C23H22N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDASSHFKWDBBU-KVMCETHSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:27025-49-6 "CAS Registry Number" xref: ChEMBL:724269 "ChEMBL COMPOUND" xref: ChemIDplus:27025-49-6 "CAS Registry Number" xref: Beilstein:5405930 "Beilstein Registry Number" xref: KEGG COMPOUND:C11752 "KEGG COMPOUND" xref: ChemIDplus:1095507 "Beilstein Registry Number" is_a: CHEBI:17334 relationship: has_functional_parent CHEBI:3393 relationship: is_conjugate_acid_of CHEBI:51906 [Term] id: CHEBI:55468 name: carbenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of carbenicillin." [] synonym: "carbenicilloyl" RELATED [ChEBI:] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[carboxy(phenyl)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7503403 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:3393 [Term] id: CHEBI:7447 name: nafcillin alt_id: CHEBI:44256 def: "A penicillin that has formula C21H22N2O5S." [] synonym: "(2-ethoxy-1-naphthyl)penicillin" RELATED [ChemIDplus:] synonym: "nafcillin" RELATED INN [ChemIDplus:] synonym: "naphcillin" RELATED [ChemIDplus:] synonym: "6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:] synonym: "nafcilline" RELATED INN [DrugBank:] synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "nafcillinum" RELATED INN [DrugBank:] synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-ethoxy-1-naphthalenyl)penicillin" RELATED [ChemIDplus:] synonym: "nafcilina" RELATED INN [DrugBank:] synonym: "C21H22N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5405727 "Beilstein Registry Number" xref: Patent:GB880400 "Patent" xref: KEGG COMPOUND:C07250 "KEGG COMPOUND" xref: Patent:US3157639 "Patent" xref: ChemIDplus:147-52-4 "CAS Registry Number" xref: DrugBank:DB00607 "DrugBank" xref: Patent:US3506645 "Patent" xref: Wikipedia:Nafcillin "Wikipedia" xref: ChEMBL:474064 "ChEMBL COMPOUND" xref: KEGG COMPOUND:147-52-4 "CAS Registry Number" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:51918 [Term] id: CHEBI:52015 name: carindacillin def: "A penicillin that has formula C26H26N2O6S." [] synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carindacilina" RELATED INN [ChemIDplus:] synonym: "carindacilline" RELATED INN [ChemIDplus:] synonym: "carindacillin" RELATED INN [KEGG DRUG:] synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" RELATED [IUPAC:] synonym: "carbenicillin indanyl" RELATED [ChemIDplus:] synonym: "indanyl carbenicillin" RELATED [ChemIDplus:] synonym: "carindacillinum" RELATED INN [ChemIDplus:] synonym: "C26H26N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIRBAUWICKGBFE-MNRDOXJOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35531-88-5 "CAS Registry Number" xref: Beilstein:5406175 "Beilstein Registry Number" xref: Patent:US3557090 "Patent" xref: Patent:DE1959569 "Patent" xref: ChEMBL:554373 "ChEMBL COMPOUND" xref: Patent:US3574189 "Patent" xref: KEGG DRUG:D07621 "KEGG DRUG" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52016 [Term] id: CHEBI:4511 name: dicloxacillin def: "A penicillin that has formula C19H17Cl2N3O5S." [] synonym: "dicloxacilina" RELATED INN [DrugBank:] synonym: "dicloxacilline" RELATED INN [DrugBank:] synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dicloxacillinum" RELATED INN [DrugBank:] synonym: "Dicloxacillin" EXACT [KEGG COMPOUND:] synonym: "C19H17Cl2N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3116-76-5 "CAS Registry Number" xref: ChEMBL:177085 "ChEMBL COMPOUND" xref: KEGG DRUG:D02348 "KEGG DRUG" xref: DrugBank:DB00485 "DrugBank" xref: Beilstein:1233662 "Beilstein Registry Number" xref: Patent:GB978299 "Patent" xref: KEGG COMPOUND:C06950 "KEGG COMPOUND" xref: Wikipedia:Dicloxacillin "Wikipedia" xref: Patent:US3239507 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52017 [Term] id: CHEBI:5098 name: flucloxacillin def: "A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side chain." [] synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "flucloxacillin" RELATED INN [KEGG DRUG:] synonym: "Floxacillin" RELATED [KEGG COMPOUND:] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "flucloxacilina" RELATED [DrugBank:] synonym: "Floxapen" RELATED BRAND_NAME [DrugBank:] synonym: "flucloxacillinum" RELATED INN [DrugBank:] synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin" RELATED [ChemIDplus:] synonym: "Flucloxacillin" EXACT [KEGG COMPOUND:] synonym: "flucloxacilline" RELATED INN [DrugBank:] synonym: "C19H17ClFN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5250-39-5 "CAS Registry Number" xref: KEGG COMPOUND:5250-39-5 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: Beilstein:4771988 "Beilstein Registry Number" xref: Reaxys:4771988 "Reaxys Registry Number" xref: ChEMBL:471745 "ChEMBL COMPOUND" xref: DrugBank:DB00301 "DrugBank" xref: KEGG COMPOUND:C11748 "KEGG COMPOUND" xref: KEGG DRUG:D04196 "KEGG DRUG" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52037 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59152 name: flucloxacilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of flucloxacillin." [] synonym: "flucloxacilloyl" RELATED [ChEBI:] synonym: "(2R,4S)-2-[(R)-carbonyl({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18ClFN3O5S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:5098 [Term] id: CHEBI:61616 name: flucloxcillanyl group def: "An organyl group formed by loss of OH from the carboxy group of flucloxacillin." [] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carbonyl group" RELATED [ChEBI:] synonym: "flucloxcillanyl" RELATED [ChEBI:] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16ClFN3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:11746950 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:5098 [Term] id: CHEBI:5683 name: hetacillin def: "A penicillin that has formula C19H23N3O4S." [] synonym: "hetacillin" RELATED INN [ChemIDplus:] synonym: "hetacilline" RELATED INN [ChemIDplus:] synonym: "hetacilina" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hetacillinum" RELATED INN [ChemIDplus:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid" RELATED [ChEBI:] synonym: "Hetacillin" EXACT [KEGG COMPOUND:] synonym: "C19H23N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3511-16-8 "CAS Registry Number" xref: Wikipedia:Hetacillin "Wikipedia" xref: KEGG COMPOUND:C11729 "KEGG COMPOUND" xref: KEGG COMPOUND:3511-16-8 "CAS Registry Number" xref: KEGG DRUG:D01074 "KEGG DRUG" xref: DrugBank:DB00739 "DrugBank" xref: ChEMBL:775067 "ChEMBL COMPOUND" xref: Beilstein:5405483 "Beilstein Registry Number" xref: Patent:US3198804 "Patent" is_a: CHEBI:17334 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:52059 [Term] id: CHEBI:52060 name: metampicillin def: "A penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side group." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanic acid" RELATED [ChEBI:] synonym: "metampicillin" RELATED INN [KEGG DRUG:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZECHKJQHUVANE-MCYUEQNJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6489-97-0 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: KEGG DRUG:D07234 "KEGG DRUG" xref: Patent:GB1081093 "Patent" xref: Patent:BE661232 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52062 [Term] id: CHEBI:6827 name: methicillin def: "A penicillin compound having a (6R)-2,6-dimethoxybenzamido substituent." [] synonym: "meticillin" RELATED INN [ChemIDplus:] synonym: "Methicillin" EXACT [KEGG COMPOUND:] synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)penicillanic acid" RELATED [ChEBI:] synonym: "meticillinum" RELATED INN [ChemIDplus:] synonym: "meticilline" RELATED INN [ChemIDplus:] synonym: "meticilina" RELATED INN [ChemIDplus:] synonym: "C17H20N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07177 "KEGG COMPOUND" xref: KEGG COMPOUND:61-32-5 "CAS Registry Number" xref: Wikipedia:Methicillin "Wikipedia" xref: CiteXplore:12569987 "PubMed citation" xref: ChEMBL:116716 "ChEMBL COMPOUND" xref: DrugBank:DB01603 "DrugBank" xref: Beilstein:966227 "Beilstein Registry Number" xref: ChemIDplus:61-32-5 "CAS Registry Number" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52064 [Term] id: CHEBI:63412 name: dimethoxyphenylpenicilloyl group def: "An organyl group formed from nucleophilic cleavage of the beta-lactam ring of methicillin." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2,6-dimethoxybenzoyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "DMPPO" RELATED [ChEBI:] synonym: "C17H21N2O6S" RELATED FORMULA [ChEBI:] xref: CiteXplore:13930142 "PubMed citation" is_a: CHEBI:33249 relationship: has_functional_parent CHEBI:6827 [Term] id: CHEBI:6919 name: mezlocillin def: "A penicillin that has formula C21H25N5O8S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "mezlocillinum" RELATED INN [ChemIDplus:] synonym: "Mezlocillin" EXACT [KEGG COMPOUND:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid" RELATED [ChEBI:] synonym: "mezlocilline" RELATED INN [ChemIDplus:] synonym: "Mezlin" RELATED [KEGG COMPOUND:] synonym: "mezlocillin" RELATED INN [KEGG DRUG:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mezlocilina" RELATED INN [ChemIDplus:] synonym: "C21H25N5O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2152967 "Patent" xref: KEGG COMPOUND:C07221 "KEGG COMPOUND" xref: KEGG COMPOUND:51481-65-3 "CAS Registry Number" xref: ChEMBL:658295 "ChEMBL COMPOUND" xref: ChemIDplus:51481-65-3 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" xref: Beilstein:6081499 "Beilstein Registry Number" xref: Wikipedia:Mezlocillin "Wikipedia" xref: DrugBank:DB00948 "DrugBank" xref: KEGG DRUG:D05021 "KEGG DRUG" xref: Patent:US3974142 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52066 [Term] id: CHEBI:52427 name: phenethicillin def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group." [] synonym: "Pheneticillinum" RELATED INN [ChemIDplus:] synonym: "Pheneticillin" RELATED [ChemIDplus:] synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pheneticilline" RELATED INN [ChemIDplus:] synonym: "Feneticilina" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NONJJLVGHLVQQM-JHXYUMNGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1137639 "ChEMBL COMPOUND" xref: CiteXplore:1701026 "PubMed citation" xref: ChemIDplus:147-55-7 "CAS Registry Number" xref: Beilstein:1091754 "Beilstein Registry Number" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52428 [Term] id: CHEBI:58982 name: phenethicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenethicillin" [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenoxypropanoyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenethicilloyl" RELATED [ChEBI:] synonym: "PNO" RELATED [ChEBI:] synonym: "C17H21N2O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:2438963 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:52427 [Term] id: CHEBI:8232 name: piperacillin alt_id: CHEBI:475140 alt_id: CHEBI:472443 alt_id: CHEBI:505944 def: "A penicillin that has formula C23H27N5O7S." [] synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperacillin anhydrous" RELATED [KEGG COMPOUND:] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "Piperacillin" EXACT [KEGG COMPOUND:] synonym: "piperacillin" RELATED INN [KEGG DRUG:] synonym: "C23H27N5O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08380 "KEGG DRUG" xref: KEGG COMPOUND:C14034 "KEGG COMPOUND" xref: Patent:US4087424 "Patent" xref: Beilstein:6081140 "Beilstein Registry Number" xref: Wikipedia:Piperacillin "Wikipedia" xref: ChEMBL:133055 "ChEMBL COMPOUND" xref: Patent:DE2519400 "Patent" xref: CiteXplore:1701026 "PubMed citation" xref: KEGG COMPOUND:61477-96-1 "CAS Registry Number" xref: DrugBank:DB00319 "DrugBank" xref: ChemIDplus:61477-96-1 "CAS Registry Number" xref: ChEMBL:17158942 "PubMed citation" xref: ChEMBL:17116662 "PubMed citation" xref: ChEMBL:17851079 "PubMed citation" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52433 [Term] id: CHEBI:52429 name: propicillin def: "A penicillin that has formula C18H22N2O5S." [] synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "propicilline" RELATED [ChemIDplus:] synonym: "propicillinum" RELATED INN [ChEBI:] synonym: "propicillin" RELATED INN [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "propicilina" RELATED INN [ChemIDplus:] synonym: "C18H22N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOCWPKXKMNXINF-XQERAMJGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:551-27-9 "CAS Registry Number" xref: Beilstein:1092883 "Beilstein Registry Number" xref: Patent:GB877120 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52435 [Term] id: CHEBI:9322 name: sulbenicillin def: "A penicillin antibiotic." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulbenicillin" EXACT [KEGG COMPOUND:] synonym: "sulbenicillinum" RELATED INN [ChemIDplus:] synonym: "sulbenicilline" RELATED INN [ChemIDplus:] synonym: "sulbenicilina" RELATED INN [ChemIDplus:] synonym: "SBPC" RELATED [ChEBI:] synonym: "sulbenicillin" RELATED INN [KEGG DRUG:] synonym: "C16H18N2O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JETQIUPBHQNHNZ-OAYJICASSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1186914 "Beilstein Registry Number" xref: CiteXplore:6176550 "PubMed citation" xref: KEGG DRUG:D08534 "KEGG DRUG" xref: Patent:US3660379 "Patent" xref: KEGG COMPOUND:C11170 "KEGG COMPOUND" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:41744-40-5 "CAS Registry Number" xref: Patent:DE1948943 "Patent" is_a: CHEBI:17334 relationship: is_conjugate_acid_of CHEBI:52436 [Term] id: CHEBI:55459 name: sulbenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of sulbenicillin." [] synonym: "SBPO" RELATED [ChEBI:] synonym: "sulbenicilloyl" RELATED [ChEBI:] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[phenyl(sulfo)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2O7S2" RELATED FORMULA [ChEBI:] xref: CiteXplore:7275823 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:9322 [Term] id: CHEBI:63221 name: N-benzoylampicillin def: "A penicillin that is the N-benzoyl derivative of ampicillin." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-(benzoylamino)-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "benzoylampicillin" RELATED [ChEBI:] synonym: "6beta-[(2R)-2-(benzamido)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N3O5S/c1-23(2)17(22(30)31)26-20(29)16(21(26)32-23)25-19(28)15(13-9-5-3-6-10-13)24-18(27)14-11-7-4-8-12-14/h3-12,15-17,21H,1-2H3,(H,24,27)(H,25,28)(H,30,31)/t15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJJYKZWBRYMST-PZTGFMGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11397088 "PubMed citation" xref: CiteXplore:8714593 "PubMed citation" is_a: CHEBI:17334 [Term] id: CHEBI:18208 name: benzylpenicillin alt_id: CHEBI:7962 alt_id: CHEBI:14743 alt_id: CHEBI:25866 alt_id: CHEBI:45073 def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." [] synonym: "bencilpenicilina" RELATED INN [ChemIDplus:] synonym: "benzylpenicilline" RELATED INN [ChemIDplus:] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PG" RELATED [ChEBI:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI:] synonym: "benzylpenicillin" RELATED INN [KEGG DRUG:] synonym: "benzylpenicillinum" RELATED INN [ChemIDplus:] synonym: "benzylpenicillinic acid" RELATED [ChemIDplus:] synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "free penicillin II" RELATED [ChemIDplus:] synonym: "Benzylpenicillin" EXACT [KEGG COMPOUND:] synonym: "Penicillin G" RELATED [KEGG COMPOUND:] synonym: "PENICILLIN G" RELATED [PDBeChem:] synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:44740 "Beilstein Registry Number" xref: Patent:US3024169 "Patent" xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:6161899 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB01053 "DrugBank" xref: CiteXplore:1384868 "PubMed citation" xref: Wikipedia:Penicillin_G "Wikipedia" xref: Reaxys:44740 "Reaxys Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:781913 "Gmelin Registry Number" xref: CiteXplore:11906332 "PubMed citation" xref: CiteXplore:12850488 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: ChEMBL:101615 "ChEMBL COMPOUND" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG DRUG:D02336 "KEGG DRUG" xref: CiteXplore:7602118 "PubMed citation" xref: CiteXplore:7716788 "PubMed citation" xref: KEGG COMPOUND:C05551 "KEGG COMPOUND" xref: KEGG COMPOUND:61-33-6 "CAS Registry Number" xref: ChemIDplus:61-33-6 "CAS Registry Number" xref: PDBeChem:PNN "PDBeChem" relationship: is_conjugate_acid_of CHEBI:51354 is_a: CHEBI:17334 [Term] id: CHEBI:53600 name: benzylpenicillanyl group def: "The acyl group formed from benzylpenicillin." [] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BPO" RELATED [ChEBI:] synonym: "C16H17N2O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7450902 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:18208 [Term] id: CHEBI:53702 name: benzylpenicilloyl group def: "An organyl group formed from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(phenylacetyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BPO" RELATED [ChEBI:] synonym: "penicilloyl G" RELATED [ChEBI:] synonym: "benzylpenicilloyl" RELATED [ChEBI:] synonym: "C16H19N2O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:6161899 "PubMed citation" xref: CiteXplore:19968633 "PubMed citation" xref: CiteXplore:7275823 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" xref: CiteXplore:19562301 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:14483916 "PubMed citation" xref: CiteXplore:4067316 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:18208 [Term] id: CHEBI:18203 name: penicillin N alt_id: CHEBI:25867 alt_id: CHEBI:7964 alt_id: CHEBI:14744 def: "A penicillin that has formula C14H21N3O6S." [] synonym: "6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalosporin N" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "adicillin" RELATED [ChemIDplus:] synonym: "Penicillin N" EXACT [KEGG COMPOUND:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GPUHXXMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56934 "Beilstein Registry Number" xref: ChemIDplus:525-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06564 "KEGG COMPOUND" xref: KEGG COMPOUND:525-94-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58408 is_a: CHEBI:17334 [Term] id: CHEBI:27446 name: phenoxymethylpenicillin alt_id: CHEBI:7966 alt_id: CHEBI:44947 alt_id: CHEBI:25868 def: "A penicillin compound having a 6beta-(phenoxyacetyl)amino side chain." [] synonym: "penicillin phenoxymethyl" RELATED [ChemIDplus:] synonym: "PV" RELATED [ChEBI:] synonym: "Oracillin" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phenoxyacetamidopenicillanic acid" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "Fenospen" RELATED BRAND_NAME [ChemIDplus:] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenoxymethylenepenicillinic acid" RELATED [ChemIDplus:] synonym: "fenoximetilpenicilina" RELATED INN [ChemIDplus:] synonym: "V-Cillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "phenoxymethylpenicillin" RELATED INN [KEGG DRUG:] synonym: "phenoxymethylpenicilline" RELATED INN [ChemIDplus:] synonym: "phenoxomethylpenicillin" RELATED [ChEBI:] synonym: "phenoxymethylpenicillinum" RELATED INN [ChemIDplus:] synonym: "Penicillin V" RELATED [KEGG COMPOUND:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [PDBeChem:] synonym: "(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12569987 "PubMed citation" xref: ChEMBL:124806 "ChEMBL COMPOUND" xref: Beilstein:96259 "Beilstein Registry Number" xref: Wikipedia:Phenoxymethylpenicillin "Wikipedia" xref: KEGG DRUG:D05411 "KEGG DRUG" xref: Reaxys:96259 "Reaxys Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:8566082 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" xref: KEGG COMPOUND:C08126 "KEGG COMPOUND" xref: KEGG COMPOUND:87-08-1 "CAS Registry Number" xref: PDBeChem:PNV "PDBeChem" xref: ChemIDplus:87-08-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:51355 is_a: CHEBI:17334 [Term] id: CHEBI:53703 name: phenoxymethylpenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenoxymethylpenicillin." [] synonym: "PVO" RELATED [ChEBI:] synonym: "phenoxymethylpenicilloyl" RELATED [ChEBI:] synonym: "phenoxomethylpenicilloyl" RELATED [ChEBI:] synonym: "(2R,4S)-2-{(R)-carbonyl[(phenoxyacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "penicilloyl V" RELATED [ChEBI:] synonym: "C16H20N2O6S" RELATED FORMULA [ChEBI:] xref: CiteXplore:19562301 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:27446 [Term] id: CHEBI:53706 name: phenoxymethylpenicillanyl group def: "The acyl group formed from phenoxymethylpenicillin." [] synonym: "PVA" RELATED [ChEBI:] synonym: "phenoxomethylpenicillanyl" RELATED [ChEBI:] synonym: "phenoxymethylpenicillanyl" RELATED [ChEBI:] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:27446 [Term] id: CHEBI:55441 name: 6-aminopenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-aminopenicillanic acid." [] synonym: "(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminopenicilloyl" RELATED [ChEBI:] synonym: "C8H13N2O3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:16705 [Term] id: CHEBI:59004 name: 6-formamidopenicillanic acid def: "The N-formyl derivative of 6-aminopenicillanic acid." [] synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDQGTDMBVJCTBN-JCGDXUMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1218301 "Beilstein Registry Number" xref: CiteXplore:6166603 "PubMed citation" is_a: CHEBI:25865 relationship: has_functional_parent CHEBI:16705 relationship: is_conjugate_acid_of CHEBI:59005 [Term] id: CHEBI:37806 name: penicillanic acid def: "A penam that consits of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration." [] synonym: "2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "penicillanic acid" EXACT [ChemIDplus:] synonym: "C8H11NO3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBKMMJSQKNKNEV-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-53-6 "CAS Registry Number" xref: Beilstein:4677775 "Beilstein Registry Number" xref: Reaxys:4677775 "Reaxys Registry Number" xref: ChEMBL:281054 "ChEMBL COMPOUND" is_a: CHEBI:25865 [Term] id: CHEBI:141059 name: (S)-2,5,5-trimethylthiazolidine-4-carboxylic acid def: "A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid." [] synonym: "(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid" RELATED [ChEMBL:] synonym: "(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQQSPQRNCBFBSG-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4462 "Beilstein Registry Number" xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:35622 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:37806 [Term] id: CHEBI:51212 name: penicillanic acid ester synonym: "penicillanic acid ester" EXACT [ChEBI:] is_a: CHEBI:35992 relationship: has_functional_parent CHEBI:25865 [Term] id: CHEBI:9321 name: sulbactam def: "A penicillanic acid that has formula C8H11NO5S." [] synonym: "sulbactam" RELATED INN [ChemIDplus:] synonym: "penicillanic acid sulfone" RELATED [ChEBI:] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide" RELATED [ChemIDplus:] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide" RELATED [IUPAC:] synonym: "penicillanic acid 1,1-dioxide" RELATED [ChEBI:] synonym: "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulbactamum" RELATED INN [ChemIDplus:] synonym: "C8H11NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKENQMMABCRJMK-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07770 "KEGG COMPOUND" xref: Wikipedia:Sulbactam "Wikipedia" xref: Patent:BE867859 "Patent" xref: ChEMBL:100194 "ChEMBL COMPOUND" xref: KEGG COMPOUND:68373-14-8 "CAS Registry Number" xref: ChemIDplus:68373-14-8 "CAS Registry Number" xref: Beilstein:4192832 "Beilstein Registry Number" xref: Patent:US4234579 "Patent" is_a: CHEBI:25865 [Term] id: CHEBI:36685 name: chlorocarboxylic acid def: "A carboxylic acid containing at least one chloro group." [] synonym: "chlorocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:36683 is_a: CHEBI:33575 [Term] id: CHEBI:23134 name: chlorobenzoic acid synonym: "chlorobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:36685 [Term] id: CHEBI:30748 name: 2,4-dichlorobenzoic acid alt_id: CHEBI:907 alt_id: CHEBI:19340 def: "A chlorobenzoic acid that has formula C7H4Cl2O2." [] synonym: "2,4-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCRIUVQKHMXSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1015913 "ChEMBL COMPOUND" xref: ChemIDplus:50-84-0 "CAS Registry Number" xref: Beilstein:1868192 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-84-0 "CAS Registry Number" xref: Gmelin:562565 "Gmelin Registry Number" xref: KEGG COMPOUND:C06670 "KEGG COMPOUND" xref: KEGG COMPOUND:50-84-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23134 relationship: is_conjugate_acid_of CHEBI:28995 [Term] id: CHEBI:48623 name: 2,6-dichlorobenzoic acid def: "A chlorobenzoic acid that has formula C7H4Cl2O2." [] synonym: "2,6-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:973858 "Beilstein Registry Number" xref: ChemIDplus:50-30-6 "CAS Registry Number" xref: ChEMBL:288108 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:50-30-6 "CAS Registry Number" is_a: CHEBI:23134 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:48624 [Term] id: CHEBI:51967 name: monochlorobenzoic acid synonym: "chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23134 [Term] id: CHEBI:30747 name: 4-chlorobenzoic acid alt_id: CHEBI:20334 alt_id: CHEBI:1803 alt_id: CHEBI:49369 def: "A monochlorobenzoic acid that has formula C7H5ClO2." [] synonym: "4-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chlorbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-CHLORO-BENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:125843 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:74-11-3 "CAS Registry Number" xref: Beilstein:907196 "Beilstein Registry Number" xref: ChemIDplus:74-11-3 "CAS Registry Number" xref: Gmelin:3034 "Gmelin Registry Number" xref: KEGG COMPOUND:74-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C02370 "KEGG COMPOUND" xref: PDBeChem:174 "PDBeChem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:51967 relationship: is_conjugate_acid_of CHEBI:17861 [Term] id: CHEBI:60716 name: 4-chlorobenzoyl chloride def: "An acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position." [] synonym: "para-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "C7H4Cl2O" RELATED FORMULA [ChEBI:] synonym: "ClC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKIDDEGICSMIJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122-01-0 "CAS Registry Number" xref: Reaxys:471606 "Reaxys Registry Number" xref: CiteXplore:13704282 "PubMed citation" xref: CiteXplore:7120066 "PubMed citation" xref: NIST Chemistry WebBook:122-01-0 "CAS Registry Number" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:30747 [Term] id: CHEBI:49410 name: 3-chlorobenzoic acid alt_id: CHEBI:19985 alt_id: CHEBI:49408 def: "A monochlorobenzoic acid that has formula C7H5ClO2." [] synonym: "3-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:125844 "ChEMBL COMPOUND" xref: ChemIDplus:535-80-8 "CAS Registry Number" xref: NIST Chemistry WebBook:535-80-8 "CAS Registry Number" xref: Beilstein:907218 "Beilstein Registry Number" xref: Gmelin:3664 "Gmelin Registry Number" is_a: CHEBI:51967 relationship: is_conjugate_acid_of CHEBI:19984 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30793 name: 2-chlorobenzoic acid alt_id: CHEBI:1043 alt_id: CHEBI:19506 def: "A monochlorobenzoic acid having the chloro group at the 4-position." [] synonym: "o-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "o-Chlorobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:165221 "Gmelin Registry Number" xref: ChEMBL:288569 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:118-91-2 "CAS Registry Number" xref: Beilstein:907340 "Beilstein Registry Number" xref: ChemIDplus:118-91-2 "CAS Registry Number" xref: KEGG COMPOUND:118-91-2 "CAS Registry Number" xref: KEGG COMPOUND:C02357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:28303 is_a: CHEBI:51967 [Term] id: CHEBI:60719 name: 2-chlorobenzoyl chloride def: "An acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position." [] synonym: "o-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "C7H4Cl2O" RELATED FORMULA [ChEBI:] synonym: "ClC(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIKNECPXCLUHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:609-65-4 "CAS Registry Number" xref: ChemIDplus:609-65-4 "CAS Registry Number" xref: Reaxys:386435 "Reaxys Registry Number" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:30793 [Term] id: CHEBI:420128 name: 5-chlorosalicylic acid def: "A benzoic acid derivative with hydroxy- and chloro substituents at the 2- and 5-positions repectively." [] synonym: "5 CSA" RELATED [NIST Chemistry WebBook:] synonym: "5-Chloro-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "5-chloro-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-5-chlorobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:2046665 "Beilstein Registry Number" xref: Gmelin:561203 "Gmelin Registry Number" xref: ChemIDplus:321-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:321-14-2 "CAS Registry Number" is_a: CHEBI:23134 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:59131 is_a: CHEBI:25389 [Term] id: CHEBI:19982 name: 3-chloroacrylic acid alt_id: CHEBI:62082 def: "A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 4 is substituted by chlorine." [] synonym: "3-chloroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloroacrylic acids" RELATED [ChEBI:] synonym: "3-chloro-2-propenoic acids" RELATED [ChEBI:] synonym: "C3H3ClO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=MHMUCYJKZUZMNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14713319 "Reaxys Registry Number" is_a: CHEBI:36685 relationship: is_conjugate_acid_of CHEBI:62074 is_a: CHEBI:25384 [Term] id: CHEBI:27397 name: cis-3-Chloroacrylic acid alt_id: CHEBI:10474 alt_id: CHEBI:23290 is_a: CHEBI:19982 [Term] id: CHEBI:28404 name: trans-3-Chloroacrylic acid alt_id: CHEBI:10711 alt_id: CHEBI:27053 is_a: CHEBI:19982 [Term] id: CHEBI:38408 name: chloromuconic acid is_a: CHEBI:36685 relationship: has_functional_parent CHEBI:38407 [Term] id: CHEBI:38422 name: dichloromuconic acid synonym: "dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38408 [Term] id: CHEBI:38409 name: 2,4-dichloromuconic acid def: "A dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38422 [Term] id: CHEBI:17365 name: 2,4-dichloro-cis,cis-muconic acid alt_id: CHEBI:906 alt_id: CHEBI:19346 def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2,4-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-DXLKSGPOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03918 "KEGG COMPOUND" xref: Beilstein:2091815 "Beilstein Registry Number" xref: ChemIDplus:22752-97-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:11438 is_a: CHEBI:38409 [Term] id: CHEBI:38410 name: 2,4-dichloro-trans,trans-muconic acid def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2Z,4Z)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4Z)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-QEFWFIIXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72945-11-0 "CAS Registry Number" is_a: CHEBI:38409 relationship: has_functional_parent CHEBI:27036 [Term] id: CHEBI:38421 name: 2,5-dichloromuconic acid def: "A dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725836 "Beilstein Registry Number" is_a: CHEBI:38422 [Term] id: CHEBI:28558 name: 2,5-dichloro-cis,cis-muconic acid alt_id: CHEBI:931 def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\Cl)=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07095 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38421 [Term] id: CHEBI:38423 name: 2,5-dichloro-trans,trans-muconic acid def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2Z,4Z)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725837 "Beilstein Registry Number" is_a: CHEBI:38421 relationship: has_functional_parent CHEBI:27036 [Term] id: CHEBI:38429 name: monochloromuconic acid synonym: "chloromuconic acid" RELATED [ChemIDplus:] synonym: "chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:52050-02-9 "CAS Registry Number" is_a: CHEBI:38408 [Term] id: CHEBI:38428 name: 3-chloromuconic acid def: "A monochloromuconic acid that has formula C6H5ClO4." [] synonym: "3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20665-95-6 "CAS Registry Number" is_a: CHEBI:38429 [Term] id: CHEBI:1472 name: 3-chloro-cis,cis-muconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "3-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "(E,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22752-96-1 "CAS Registry Number" xref: Beilstein:2082660 "Beilstein Registry Number" xref: KEGG COMPOUND:C03585 "KEGG COMPOUND" xref: KEGG COMPOUND:22752-96-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:17589 is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:16508 [Term] id: CHEBI:38432 name: (E,E)-3-chloromuconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2E,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-MVJNYCIBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724080 "Beilstein Registry Number" is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:27671 [Term] id: CHEBI:38433 name: 3-chloro-trans,trans-muconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2Z,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-XLFBNKDWSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:27036 is_a: CHEBI:38428 [Term] id: CHEBI:38435 name: (Z,Z)-3-chloromuconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "3-chloro-cis-muconic acid" RELATED [ChemIDplus:] synonym: "(Z,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-LOKDLIDFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76799-83-2 "CAS Registry Number" is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:27671 [Term] id: CHEBI:38434 name: 2-chloromuconic acid def: "A monochloromuconic acid that has formula C6H5ClO4." [] synonym: "2-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2-chloromuconic acid" EXACT [ChemIDplus:] synonym: "2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28823-37-2 "CAS Registry Number" xref: Beilstein:1724075 "Beilstein Registry Number" is_a: CHEBI:38429 [Term] id: CHEBI:27895 name: 2-chloro-cis,cis-muconic acid alt_id: CHEBI:1042 def: "A 2-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-HSFFGMMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724076 "Beilstein Registry Number" xref: KEGG COMPOUND:C03572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38434 relationship: is_conjugate_acid_of CHEBI:19504 [Term] id: CHEBI:38437 name: tetrachloromuconic acid def: "A chloromuconic acid that has formula C6H2Cl4O4." [] synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1798114 "Beilstein Registry Number" is_a: CHEBI:38408 relationship: is_conjugate_acid_of CHEBI:38442 [Term] id: CHEBI:26887 name: tetrachloro-cis,cis-muconic acid def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." [] synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1713760 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38437 relationship: is_conjugate_acid_of CHEBI:38441 [Term] id: CHEBI:38447 name: tetrachloro-trans,trans-muconic acid def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." [] synonym: "(E,E)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "(2E,4E)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)\\C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2277422 "Beilstein Registry Number" is_a: CHEBI:38437 [Term] id: CHEBI:38448 name: trichloromuconic acid synonym: "trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H3Cl3O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38408 [Term] id: CHEBI:31069 name: 2,3,5-trichloro-cis,cis-muconic acid def: "A trichloromuconic acid that has formula C6H3Cl3O4." [] synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:38427 is_a: CHEBI:38448 [Term] id: CHEBI:39413 name: 4,4'-dichlorobenzilic acid def: "A chlorocarboxylic acid that has formula C14H10Cl2O3." [] synonym: "bis(4-chlorophenyl)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=LXFMMUDXRIMBHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2383632 "Beilstein Registry Number" xref: ChemIDplus:23851-46-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:39414 is_a: CHEBI:36685 [Term] id: CHEBI:39411 name: chloropropylate def: "An organochlorine acaricide that has formula C17H16Cl2O3." [] synonym: "Isopropyl 4,4'-dichlorobenzilate" RELATED [ChemIDplus:] synonym: "1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate" RELATED [NIST Chemistry WebBook:] synonym: "propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXGUBXVWZBFQGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5836-10-2 "CAS Registry Number" xref: ChEMBL:1076495 "ChEMBL COMPOUND" xref: ChemIDplus:5836-10-2 "CAS Registry Number" xref: ChemIDplus:2757308 "Beilstein Registry Number" relationship: has_role CHEBI:39412 is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:39413 [Term] id: CHEBI:53089 name: 4-bromo-1-hydroxyanthraquinone-2-carboxylic acid def: "A 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position." [] synonym: "4-bromo-1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Az-B" RELATED [ChEBI:] synonym: "C15H7BrO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRIYMOFQRPRQDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:28877 is_a: CHEBI:37141 is_a: CHEBI:33575 [Term] id: CHEBI:53429 name: poly(methacrylic acid) macromolecule def: "An acrylic macromolecule, composed of repeating 2-methylpropanoic acid units." [] synonym: "poly(1-carboxy-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Methacrylic acid homopolymer" RELATED [ChemIDplus:] synonym: "PMAA" RELATED [SUBMITTER:] synonym: "poly(methacrylic acid)" RELATED [ChEBI:] synonym: "poly(methacrylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "polymethacrylic acid" RELATED [SUBMITTER:] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:25087-26-7 "CAS Registry Number" xref: ChemIDplus:25087-26-7 "CAS Registry Number" xref: Beilstein:8390506 "Beilstein Registry Number" xref: Beilstein:8391290 "Beilstein Registry Number" is_a: CHEBI:51134 is_a: CHEBI:33575 is_a: CHEBI:37997 [Term] id: CHEBI:60759 name: poly(methacrylic acid) polymer def: "An acrylic polymer, composed of poly(methacrylic acid) macromolecules." [] synonym: "PMMA" RELATED [ChEBI:] synonym: "polymethacrylic acid" RELATED [ChEBI:] synonym: "Methacrylic acid homopolymer" RELATED [ChEBI:] synonym: "poly(methacrylic acid)" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53429 is_a: CHEBI:60029 [Term] id: CHEBI:59213 name: cefpiramide def: "A third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity." [] synonym: "cefpiramido" RELATED INN [ChemIDplus:] synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefpiramidum" RELATED INN [ChemIDplus:] synonym: "cefpiramide" RELATED INN [ChemIDplus:] synonym: "C25H24N8O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8179314 "Beilstein Registry Number" xref: Patent:BE833063 "Patent" xref: Patent:US4160087 "Patent" xref: ChEMBL:775155 "ChEMBL COMPOUND" xref: Wikipedia:Cefpiramide "Wikipedia" xref: Patent:US4156724 "Patent" xref: ChemIDplus:70797-11-4 "CAS Registry Number" xref: KEGG DRUG:D03428 "KEGG DRUG" xref: DrugBank:DB00430 "DrugBank" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:33575 relationship: is_conjugate_acid_of CHEBI:59214 [Term] id: CHEBI:59343 name: cefditoren def: "A broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections." [] synonym: "cefditoren" RELATED INN [ChemIDplus:] synonym: "7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N6O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMIPKYQIOVAHOP-YLGJWRNMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07639 "KEGG DRUG" xref: Beilstein:8174297 "Beilstein Registry Number" xref: Patent:EP475610 "Patent" xref: DrugBank:DB01066 "DrugBank" xref: ChemIDplus:104145-95-1 "CAS Registry Number" xref: Patent:US4839650 "Patent" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:33575 [Term] id: CHEBI:560555 name: cefditoren pivoxil alt_id: CHEBI:606444 alt_id: CHEBI:31367 def: "The pivaloyloxymethyl ester prodrug of cefditoren." [] synonym: "pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [ChEBI:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefditoren pivaloyloxymethyl ester" RELATED [ChemIDplus:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefditoren pivoxil" EXACT [KEGG COMPOUND:] synonym: "C25H28N6O7S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFZFFLVORLEPPO-UVYJNCLZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01628 "KEGG DRUG" xref: Wikipedia:Cefditoren_Pivoxil "Wikipedia" xref: KEGG DRUG:117467-28-4 "CAS Registry Number" xref: Beilstein:4902739 "Beilstein Registry Number" xref: DrugBank:DB01066 "DrugBank" xref: ChemIDplus:117467-28-4 "CAS Registry Number" is_a: CHEBI:33308 relationship: has_role CHEBI:50266 relationship: has_functional_parent CHEBI:59343 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59359 name: hexacarboxylic acid is_a: CHEBI:33575 [Term] id: CHEBI:41089 name: mellitic acid def: "A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent." [] synonym: "Hexacarboxybenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,3,4,5,6-hexacarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene hexacarboxylic acid" RELATED [ChEBI:] synonym: "1,2,3,4,5,6-Benzenehexacarboxylic acid" RELATED [ChemIDplus:] synonym: "Mellic acid" RELATED [ChemIDplus:] synonym: "Benzenehexacarboxylic acid" RELATED [ChemIDplus:] synonym: "C12H6O12" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2228443 "Reaxys Registry Number" xref: CiteXplore:276525 "PubMed citation" xref: CiteXplore:21296611 "PubMed citation" xref: NIST Chemistry WebBook:517-60-2 "CAS Registry Number" xref: Beilstein:2228443 "Beilstein Registry Number" xref: CiteXplore:2618153 "PubMed citation" xref: ChemIDplus:517-60-2 "CAS Registry Number" xref: CiteXplore:2719744 "PubMed citation" xref: CiteXplore:20870453 "PubMed citation" xref: Gmelin:70774 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:59227 is_a: CHEBI:59359 [Term] id: CHEBI:3504 name: cefpodoxime alt_id: CHEBI:606443 def: "A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis." [] synonym: "cefpodoxima" RELATED INN [ChemIDplus:] synonym: "cefpodoxime" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefpodoximum" RELATED INN [ChemIDplus:] synonym: "C15H17N5O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6021381 "Reaxys Registry Number" xref: CiteXplore:21455420 "PubMed citation" xref: CiteXplore:21420838 "PubMed citation" xref: Beilstein:6021381 "Beilstein Registry Number" xref: CiteXplore:21395603 "PubMed citation" xref: CiteXplore:21667000 "PubMed citation" xref: KEGG COMPOUND:80210-62-4 "CAS Registry Number" xref: ChemIDplus:80210-62-4 "CAS Registry Number" xref: CiteXplore:21569093 "PubMed citation" xref: CiteXplore:21509928 "PubMed citation" xref: CiteXplore:20821175 "PubMed citation" xref: CiteXplore:20606336 "PubMed citation" xref: KEGG DRUG:D07650 "KEGG DRUG" xref: KEGG COMPOUND:C08114 "KEGG COMPOUND" xref: DrugBank:DB01416 "DrugBank" xref: Wikipedia:Cefpodoxime "Wikipedia" is_a: CHEBI:23066 is_a: CHEBI:33575 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3505 name: cefpodoxime proxetil def: "The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis." [] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(RS)-1-((isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:] synonym: "C21H27N5O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTINZAODLRIQIX-FBXRGJNPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8174918 "Beilstein Registry Number" xref: Patent:EP49118 "Patent" xref: ChEMBL:774967 "ChEMBL COMPOUND" xref: Patent:US4486425 "Patent" xref: KEGG COMPOUND:C08115 "KEGG COMPOUND" xref: ChemIDplus:87239-81-4 "CAS Registry Number" xref: KEGG DRUG:D00920 "KEGG DRUG" xref: KEGG COMPOUND:87239-81-4 "CAS Registry Number" xref: DrugBank:DB01416 "DrugBank" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:3504 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:36047 relationship: has_functional_parent CHEBI:417636 is_a: CHEBI:23066 is_a: CHEBI:33575 [Term] id: CHEBI:126598 name: cinalukast def: "2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma." [] synonym: "3'-((E)-2-(4-cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid" RELATED [ChemIDplus:] synonym: "cinalukast" RELATED INN [ChemIDplus:] synonym: "4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCC(CC)(CC(=O)Nc1cccc(\\C=C\\c2nc(cs2)C2CCC2)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZMKNPGKXJAIDV-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128312-51-6 "CAS Registry Number" xref: DrugBank:DB00587 "DrugBank" xref: KEGG DRUG:D02846 "KEGG DRUG" is_a: CHEBI:38418 is_a: CHEBI:33575 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:49159 [Term] id: CHEBI:7969 name: penillic acid def: "An acid degradation product of a penicillin, produced by cleavage of the 1,7 bond, forming penicilloic acid; and formation of a bond between the exocyclic carbonyl carbon and N-1 with the elimination of water from these two positions and the exocyclic NH." [] synonym: "PNI" RELATED [ChEBI:] synonym: "penillic acids" RELATED [ChEBI:] synonym: "Penillic acid" EXACT [KEGG COMPOUND:] synonym: "C9H11N2O4SR" RELATED FORMULA [ChEBI:] synonym: "[H]C12SC(C)(C)[C@@H](N1C([*])=NC2C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11746 "KEGG COMPOUND" xref: CiteXplore:13720937 "PubMed citation" is_a: CHEBI:33575 is_a: CHEBI:48909 is_a: CHEBI:35692 [Term] id: CHEBI:60219 name: benzylpenillic acid def: "A penillic acid having a benzyl substituent at the 5-position." [] synonym: "penillic acid" RELATED [ChEBI:] synonym: "(3S)-5-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)/t11?,12-,13?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSPRNQOVLYLHSA-CPCZMJQVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:94410 "Beilstein Registry Number" xref: ChemIDplus:13093-87-3 "CAS Registry Number" xref: CiteXplore:13720937 "PubMed citation" is_a: CHEBI:7969 [Term] id: CHEBI:417636 name: 4-\{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl\}-thiazol-2-yl-ammonium relationship: has_role CHEBI:36047 is_a: CHEBI:23066 is_a: CHEBI:33575 [Term] id: CHEBI:34648 name: clofibric acid def: "A carboxylic acid that has formula C10H11ClO3." [] synonym: "acidum clofibricum" RELATED INN [ChemIDplus:] synonym: "Clofibrate free acid" RELATED [ChemIDplus:] synonym: "Clofibric acid" EXACT [KEGG COMPOUND:] synonym: "2-(4-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "alpha-(p-chlorophenoxy)isobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "acido clofibrico" RELATED INN [ChemIDplus:] synonym: "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "PCIB" RELATED [NIST Chemistry WebBook:] synonym: "Chlorofibrinic acid" RELATED [ChemIDplus:] synonym: "Chlorophibrinic acid" RELATED [ChemIDplus:] synonym: "Clofibrinsaeure" RELATED [ChemIDplus:] synonym: "4-CPIB" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-chlorophenoxy)-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide clofibrique" RELATED INN [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)isobutyric acid" RELATED [ChemIDplus:] synonym: "PCPIB" RELATED [NIST Chemistry WebBook:] synonym: "Acide (p-chlorophenoxy)-2 methyl-2 propionique" RELATED [ChemIDplus:] synonym: "Chlorfibrinic acid" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "clofibric acid" RELATED INN [ChemIDplus:] synonym: "CPIB" RELATED [NIST Chemistry WebBook:] synonym: "C10H11ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(Oc1ccc(Cl)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13700 "KEGG COMPOUND" xref: ChEMBL:129390 "ChEMBL COMPOUND" xref: Beilstein:1874067 "Beilstein Registry Number" xref: NIST Chemistry WebBook:882-09-7 "CAS Registry Number" xref: KEGG COMPOUND:882-09-7 "CAS Registry Number" xref: ChemIDplus:882-09-7 "CAS Registry Number" xref: Wikipedia:Clofibric_Acid "Wikipedia" relationship: has_functional_parent CHEBI:16135 relationship: has_role CHEBI:35821 relationship: has_role CHEBI:35679 is_a: CHEBI:33575 [Term] id: CHEBI:3750 name: clofibrate def: "A propanoate ester that has formula C12H15ClO3." [] synonym: "clofibrate" RELATED INN [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester" RELATED [ChemIDplus:] synonym: "Ethyl chlorophenoxyisobutyrate" RELATED [ChemIDplus:] synonym: "clofibrato" RELATED INN [ChemIDplus:] synonym: "Atromid-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ELPI" RELATED BRAND_NAME [DrugBank:] synonym: "Ethyl 2-(p-chlorophenoxy)isobutyrate" RELATED [ChemIDplus:] synonym: "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "EPIB" RELATED [DrugBank:] synonym: "Liprin" RELATED [ChemIDplus:] synonym: "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester" RELATED [ChemIDplus:] synonym: "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester" RELATED [ChemIDplus:] synonym: "clofibratum" RELATED INN [ChemIDplus:] synonym: "Clofibrate" EXACT [KEGG COMPOUND:] synonym: "Lipofacton" RELATED BRAND_NAME [DrugBank:] synonym: "Ethyl clofibrate" RELATED [ChemIDplus:] synonym: "alpha-p-Chlorophenoxyisobutyryl ethyl ester" RELATED [ChemIDplus:] synonym: "C12H15ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1913459 "Beilstein Registry Number" xref: ChEMBL:116415 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06916 "KEGG COMPOUND" xref: KEGG COMPOUND:637-07-0 "CAS Registry Number" xref: KEGG DRUG:D00279 "KEGG DRUG" xref: Patent:GB860303 "Patent" xref: DrugBank:DB00636 "DrugBank" xref: Patent:US3262850 "Patent" xref: Wikipedia:Clofibrate "Wikipedia" xref: ChemIDplus:637-07-0 "CAS Registry Number" is_a: CHEBI:36243 relationship: has_role CHEBI:35821 relationship: has_role CHEBI:35679 relationship: has_functional_parent CHEBI:34648 [Term] id: CHEBI:35692 name: dicarboxylic acid alt_id: CHEBI:23692 alt_id: CHEBI:4501 def: "An oxoacid containing two carboxy groups." [] synonym: "dicarboxylic acids" RELATED [ChEBI:] synonym: "Dicarboxylic acid" EXACT [KEGG COMPOUND:] synonym: "C2H2O4R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02028 "KEGG COMPOUND" is_a: CHEBI:33575 [Term] id: CHEBI:24522 name: heptenedioic acid synonym: "heptenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:37260 name: hept-2-enedioic acid def: "A heptenedioic acid that has formula C7H10O4." [] synonym: "hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-didehydropimelic acid" RELATED [ChEBI:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OXQWBLJQOBXJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1766602 "Beilstein Registry Number" is_a: CHEBI:24522 [Term] id: CHEBI:47940 name: 4,6-dioxohept-2-enedioic acid def: "A heptenedioic acid that has formula C7H6O6." [] synonym: "4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24522 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:47941 [Term] id: CHEBI:30859 name: 3-maleylpyruvic acid alt_id: CHEBI:25127 alt_id: CHEBI:6655 def: "A 4,6-dioxohept-2-enedioic acid that has formula C7H6O6." [] synonym: "(2Z)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Maleylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "Maleylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725756 "Beilstein Registry Number" xref: KEGG COMPOUND:C02167 "KEGG COMPOUND" is_a: CHEBI:47940 relationship: is_conjugate_acid_of CHEBI:16727 [Term] id: CHEBI:1506 name: 3-fumarylpyruvic acid def: "A 4,6-dioxohept-2-enedioic acid that has formula C7H6O6." [] synonym: "(2E)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02514 "KEGG COMPOUND" xref: Beilstein:1725757 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:16854 is_a: CHEBI:47940 [Term] id: CHEBI:48061 name: 2-oxohept-3-enedioic acid def: "A heptenedioic acid that has formula C7H8O5." [] synonym: "2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24522 relationship: is_conjugate_acid_of CHEBI:17205 [Term] id: CHEBI:48062 name: trans-2-oxohept-3-enedioic acid def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." [] synonym: "(3E)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7368374 "Beilstein Registry Number" is_a: CHEBI:48061 [Term] id: CHEBI:915 name: 2,4-dihydroxyhept-2-enedioic acid def: "A heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions." [] synonym: "2,4-dihydroxyhept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxyhept-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxyhept-2-enedioic acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCC(O)=O)C=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=APNIDHDQYISZAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01170062 "LIPID MAPS instance" xref: KEGG COMPOUND:C06201 "KEGG COMPOUND" is_a: CHEBI:24522 relationship: is_conjugate_acid_of CHEBI:58936 [Term] id: CHEBI:24553 name: hexadienedioic acid synonym: "hexadienedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:38407 name: muconic acid alt_id: CHEBI:36156 alt_id: CHEBI:25424 def: "A hexadienedioic acid that has formula C6H6O4." [] synonym: "hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-butadiene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "butadiene-1,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756239 "Beilstein Registry Number" xref: Beilstein:1722248 "Beilstein Registry Number" xref: ChemIDplus:505-70-4 "CAS Registry Number" is_a: CHEBI:24553 relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:36504 [Term] id: CHEBI:17881 name: 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one alt_id: CHEBI:2028 alt_id: CHEBI:12106 alt_id: CHEBI:20542 def: "A pyridazinone that has formula C10H8ClN3O5." [] synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "C10H8ClN3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cnn(C(=O)C(\\O)=C\\C=C\\C(O)=O)c(=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGRVLKXOCEHND-HTNNJDHISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05155 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:58308 is_a: CHEBI:26414 [Term] id: CHEBI:53146 name: (2Z,4E)-2-hydroxymuconic acid def: "A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E)." [] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6135543 "Beilstein Registry Number" is_a: CHEBI:24553 is_a: CHEBI:50263 relationship: has_functional_parent CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:28080 [Term] id: CHEBI:28251 name: 3-carboxymethylmuconic acid alt_id: CHEBI:1469 alt_id: CHEBI:19977 def: "Muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group." [] synonym: "3-(carboxymethyl)hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxymethylmuconate" RELATED [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YISIGATXJQLDCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05592 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: has_functional_parent CHEBI:38407 [Term] id: CHEBI:64037 name: (2E,4Z)-2-hydroxymuconic acid def: "A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid" [] synonym: "(2E,4Z)-2-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-cis,cis-muconic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-HSFFGMMNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02501 "KEGG COMPOUND" xref: CiteXplore:19717587 "PubMed citation" xref: Reaxys:1937494 "Reaxys Registry Number" is_a: CHEBI:24553 is_a: CHEBI:50263 relationship: has_functional_parent CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:64016 [Term] id: CHEBI:16508 name: cis,cis-muconic acid alt_id: CHEBI:41387 alt_id: CHEBI:10451 alt_id: CHEBI:23260 def: "A muconic acid that has formula C6H6O4." [] synonym: "(2Z,4Z)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" RELATED [PDBeChem:] synonym: "cis,cis-2,4-Hexadienedioic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722246 "Beilstein Registry Number" xref: ChemIDplus:1119-72-8 "CAS Registry Number" xref: PDBeChem:CCU "PDBeChem" xref: KEGG COMPOUND:C02480 "KEGG COMPOUND" is_a: CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36501 [Term] id: CHEBI:28249 name: 2-hydroxy-5-methyl-cis,cis-muconic acid alt_id: CHEBI:1130 alt_id: CHEBI:19613 def: "A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively." [] synonym: "(2E,4Z)-5-methyl-2-hydroxy-2,4-hexadiene-1,6-dioic acid" RELATED [ChEBI:] synonym: "(2E,4Z)-2-hydroxy-5-methylhexa-2,4-dienedioic acid" RELATED [ChEBI:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=PQXOJASKFLIATD-VOERYJCWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1777634 "Reaxys Registry Number" xref: KEGG COMPOUND:C07478 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:35692 is_a: CHEBI:33823 [Term] id: CHEBI:17419 name: 3-hydroxy-cis,cis-muconic acid alt_id: CHEBI:1533 alt_id: CHEBI:11821 alt_id: CHEBI:20058 def: "A hexadienedioic acid that has formula C6H6O5." [] synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DLKZGMNZEDNHKO-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03676 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:58139 is_a: CHEBI:24553 [Term] id: CHEBI:28958 name: 3-methyl-cis,cis-muconic acid alt_id: CHEBI:20119 alt_id: CHEBI:1586 def: "A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group." [] synonym: "(2Z,4Z)-3-methylhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4Z)-3-methylmuconic acid" RELATED [ChEBI:] synonym: "3-methyl-cis,cis-hexadienedioic acid" RELATED [ChEBI:] synonym: "3-methyl-cis,cis-muconic acid" EXACT [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C/C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=LEQDZBVDPGNGMH-LDIADDGTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723480 "Reaxys Registry Number" xref: ChEBI:c0208 "UM-BBD compID" xref: KEGG COMPOUND:C04112 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:35692 [Term] id: CHEBI:27671 name: cis,trans-muconic acid alt_id: CHEBI:23262 alt_id: CHEBI:27033 alt_id: CHEBI:10453 def: "A muconic acid that has formula C6H6O4." [] synonym: "(2Z,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-HSFFGMMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722247 "Beilstein Registry Number" xref: KEGG COMPOUND:C03647 "KEGG COMPOUND" is_a: CHEBI:38407 [Term] id: CHEBI:27036 name: trans,trans-muconic acid def: "A muconic acid that has formula C6H6O4." [] synonym: "trans,trans-muconic acid" EXACT [NIST Chemistry WebBook:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "(E,E)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(E,E)-muconic acid" RELATED [ChemIDplus:] synonym: "trans,trans-buta-1,3-diene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "(2E,4E)-2,4-hexadienedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,trans-1,3-butadiene-1,4-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3588-17-8 "CAS Registry Number" xref: Beilstein:8133661 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3588-17-8 "CAS Registry Number" xref: Gmelin:1722699 "Gmelin Registry Number" is_a: CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36502 [Term] id: CHEBI:25576 name: nonadienedioic acid synonym: "nonadienedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:17367 name: 2-hydroxy-6-oxonona-2,4-dienedioic acid alt_id: CHEBI:19621 alt_id: CHEBI:1140 alt_id: CHEBI:11589 def: "A nonadienedioic acid that has formula C9H10O6." [] synonym: "2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid" RELATED [UniProt:] synonym: "C9H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04479 "KEGG COMPOUND" is_a: CHEBI:25576 relationship: is_conjugate_acid_of CHEBI:19615 [Term] id: CHEBI:61470 name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid def: "A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2E,4Z)-configuration." [] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)\\C=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1-,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-AFCKVHGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5881653 "PubMed citation" xref: Reaxys:2270344 "Reaxys Registry Number" is_a: CHEBI:17367 relationship: is_conjugate_acid_of CHEBI:61449 [Term] id: CHEBI:36046 name: icosatetraenedioic acid synonym: "icosatetraenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:27562 name: 20-hydroxy-20-oxo-leukotriene B4 alt_id: CHEBI:19794 alt_id: CHEBI:1289 def: "An icosatetraenedioic acid that has formula C20H30O6." [] synonym: "20-carboxy-LTB4" RELATED [LIPID MAPS:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-COOH-LTB4" RELATED [KEGG COMPOUND:] synonym: "5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid" RELATED [KEGG COMPOUND:] synonym: "20-COOH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-Carboxy-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "C20H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXWGPVJGNOLNHT-VFLUTPEKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80434-82-8 "CAS Registry Number" xref: ChEMBL:1116514 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03020016 "LIPID MAPS instance" xref: KEGG COMPOUND:C05950 "KEGG COMPOUND" is_a: CHEBI:36046 relationship: has_functional_parent CHEBI:15647 [Term] id: CHEBI:16666 name: prephenic acid alt_id: CHEBI:26257 alt_id: CHEBI:45028 alt_id: CHEBI:8399 def: "A dicarboxylic acid that has formula C10H10O6." [] synonym: "(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" RELATED [ChemIDplus:] synonym: "1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "PREPHENIC ACID" EXACT [PDBeChem:] synonym: "Prephenic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-49-8 "CAS Registry Number" xref: Beilstein:2698270 "Beilstein Registry Number" xref: PDBeChem:PRE "PDBeChem" xref: KEGG COMPOUND:C00254 "KEGG COMPOUND" xref: KEGG COMPOUND:126-49-8 "CAS Registry Number" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:57852 relationship: is_conjugate_acid_of CHEBI:29934 [Term] id: CHEBI:36112 name: pyridinedicarboxylic acid synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridinedicarboxylic acids" RELATED [ChEBI:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:26421 [Term] id: CHEBI:16675 name: quinolinic acid alt_id: CHEBI:44529 alt_id: CHEBI:8663 alt_id: CHEBI:26418 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINOLINIC ACID" EXACT [PDBeChem:] synonym: "Quinolinic acid" EXACT [KEGG COMPOUND:] synonym: "2,3-Pyridinedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccnc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:201344 "Gmelin Registry Number" xref: ChEMBL:131911 "ChEMBL COMPOUND" xref: Beilstein:137110 "Beilstein Registry Number" xref: PDBeChem:NTM "PDBeChem" xref: KEGG COMPOUND:89-00-9 "CAS Registry Number" xref: KEGG COMPOUND:C03722 "KEGG COMPOUND" xref: ChemIDplus:89-00-9 "CAS Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46828 [Term] id: CHEBI:46837 name: dipicolinic acid alt_id: CHEBI:36171 alt_id: CHEBI:44858 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "Dipicolinic acid" EXACT [ChemIDplus:] synonym: "2,6-dicarboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Dipicolinic acid" RELATED [ChemIDplus:] synonym: "pyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PYRIDINE-2,6-DICARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:499-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:499-83-2 "CAS Registry Number" xref: Beilstein:131629 "Beilstein Registry Number" xref: ChEMBL:133029 "ChEMBL COMPOUND" xref: Gmelin:50798 "Gmelin Registry Number" xref: PDBeChem:PDC "PDBeChem" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46835 [Term] id: CHEBI:23741 name: dihydrodipicolinic acid def: "A dicarboxylic acid in which the carboxylic acid groups are at the 2 and 6 positions of a dihydropyridine." [] synonym: "dihydrodipicolinic acids" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:46837 is_a: CHEBI:35692 is_a: CHEBI:50075 [Term] id: CHEBI:48052 name: 2,3-dihydrodipicolinic acid def: "A dihydrodipicolinic acid that has formula C7H7NO4." [] synonym: "2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23741 relationship: is_conjugate_acid_of CHEBI:11421 [Term] id: CHEBI:18042 name: (S)-2,3-dihydrodipicolinic acid alt_id: CHEBI:878 def: "A 2,3-dihydrodipicolinic acid that has formula C7H7NO4." [] synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrodipicolinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03340 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30620 is_a: CHEBI:48052 [Term] id: CHEBI:44737 name: lutidinic acid def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "pyridine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "PYRIDINE-2,4-DICARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:241862 "ChEMBL COMPOUND" xref: ChemIDplus:499-80-9 "CAS Registry Number" xref: Gmelin:279731 "Gmelin Registry Number" xref: PDBeChem:PD2 "PDBeChem" xref: Beilstein:131631 "Beilstein Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46841 [Term] id: CHEBI:46860 name: cinchomeronic acid def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "pyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cinchomeronic acid" EXACT [ChemIDplus:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccncc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:137242 "Beilstein Registry Number" xref: ChemIDplus:490-11-9 "CAS Registry Number" xref: Gmelin:487254 "Gmelin Registry Number" xref: NIST Chemistry WebBook:490-11-9 "CAS Registry Number" xref: ChEMBL:530630 "ChEMBL COMPOUND" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46862 [Term] id: CHEBI:17978 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid alt_id: CHEBI:1518 alt_id: CHEBI:20037 def: "A monohydroxypyridine that has formula C8H7NO5." [] synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C(O)=O)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:180967 "Beilstein Registry Number" xref: KEGG COMPOUND:C04604 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: has_functional_parent CHEBI:46860 relationship: is_conjugate_acid_of CHEBI:11807 is_a: CHEBI:25340 [Term] id: CHEBI:46865 name: isocinchomeronic acid def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "Isocinchomeronic acid" EXACT [ChEBI:] synonym: "2,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridinedicarboxylic acid-(2,5)" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:243364 "ChEMBL COMPOUND" xref: ChemIDplus:100-26-5 "CAS Registry Number" xref: Gmelin:279305 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-26-5 "CAS Registry Number" xref: Beilstein:131697 "Beilstein Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46870 [Term] id: CHEBI:46875 name: dinicotinic acid def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "3,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxynicotinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dinicotinic acid" EXACT [ChemIDplus:] synonym: "pyridine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cncc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:499-81-0 "CAS Registry Number" xref: Gmelin:279307 "Gmelin Registry Number" xref: Beilstein:131640 "Beilstein Registry Number" xref: ChEMBL:616835 "ChEMBL COMPOUND" xref: ChemIDplus:499-81-0 "CAS Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46878 [Term] id: CHEBI:36129 name: pentenedioic acid synonym: "pentenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:24309 name: glutaconic acid def: "A pentenedioic acid that has formula C5H6O4." [] synonym: "2-Pentenedioic acid" RELATED [ChemIDplus:] synonym: "Glutaconic acid" EXACT [ChemIDplus:] synonym: "Pent-2-ene-1,5-dioic acid" RELATED [ChemIDplus:] synonym: "pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1724-02-3 "CAS Registry Number" is_a: CHEBI:36129 relationship: is_conjugate_acid_of CHEBI:36462 [Term] id: CHEBI:15670 name: (E)-glutaconic acid alt_id: CHEBI:18631 alt_id: CHEBI:280 def: "A glutaconic acid that has formula C5H6O4." [] synonym: "(2E)-pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-glutaconic acid" EXACT [ChEBI:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "Glutaconic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Glutaconic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:660858 "ChEMBL COMPOUND" xref: KEGG COMPOUND:628-48-8 "CAS Registry Number" xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36461 is_a: CHEBI:24309 [Term] id: CHEBI:37245 name: (E)-3-methylglutaconic acid def: "A dicarboxylic acid comprising (E)-glutaconic acid carrying a 3-methyl substituent." [] synonym: "(E)-3-methylpent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC(O)=O)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=WKRBKYFIJPGYQC-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722909 "Reaxys Registry Number" xref: Beilstein:1722909 "Beilstein Registry Number" xref: ChEMBL:925836 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15670 is_a: CHEBI:35692 [Term] id: CHEBI:50429 name: (Z)-glutaconic acid def: "A glutaconic acid that has formula C5H6O4." [] synonym: "(2Z)-pent-2-enedioic acid" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722685 "Beilstein Registry Number" is_a: CHEBI:24309 [Term] id: CHEBI:15663 name: (2E)-3-(methoxycarbonyl)pent-2-enedioic acid alt_id: CHEBI:277 alt_id: CHEBI:10951 def: "The 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid." [] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(Methoxycarbonyl)pent-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT [UniProt:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\CC(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYKYSQCLNCYQW-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11514 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:50429 relationship: is_conjugate_acid_of CHEBI:57470 [Term] id: CHEBI:36145 name: oxo dicarboxylic acid def: "Any dicarboxylic acid carrying one or more oxo groups." [] synonym: "oxo dicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:25754 [Term] id: CHEBI:30915 name: 2-oxoglutaric acid alt_id: CHEBI:1253 alt_id: CHEBI:19749 alt_id: CHEBI:40661 def: "A oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2." [] synonym: "2-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutaric acid" RELATED [NIST Chemistry WebBook:] synonym: "Oxoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "2-Ketoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:328-50-7 "CAS Registry Number" xref: ChemIDplus:328-50-7 "CAS Registry Number" xref: HMDB:HMDB00208 "HMDB" xref: CiteXplore:21964641 "PubMed citation" xref: Gmelin:602480 "Gmelin Registry Number" xref: Beilstein:1705689 "Beilstein Registry Number" xref: CiteXplore:20200292 "PubMed citation" xref: MetaCyc:2-KETOGLUTARATE "MetaCyc" xref: CiteXplore:20155414 "PubMed citation" xref: CiteXplore:18990406 "PubMed citation" xref: Reaxys:1705689 "Reaxys Registry Number" xref: CiteXplore:20636327 "PubMed citation" xref: CiteXplore:20583149 "PubMed citation" xref: ChEMBL:620018 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00026 "KEGG COMPOUND" xref: KEGG COMPOUND:328-50-7 "CAS Registry Number" xref: PDBeChem:AKG "PDBeChem" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:30916 is_a: CHEBI:36145 [Term] id: CHEBI:7815 name: oxalosuccinic acid def: "A tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position." [] synonym: "Oxalbernsteinsaeure" RELATED [ChEBI:] synonym: "1-oxopropane-1,2,3-tricarboxylate" RELATED [IUBMB:] synonym: "Oxalosuccinic acid" EXACT [KEGG COMPOUND:] synonym: "1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalosuccinate" RELATED [KEGG COMPOUND:] synonym: "C6H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1948-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C05379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30915 is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58931 [Term] id: CHEBI:44712 name: (S)-oxalosuccinic acid def: "An oxalosuccinic acid that has formula C6H6O7." [] synonym: "(2S)-1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OXALOSUCCINIC ACID" RELATED [PDBeChem:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OXS "PDBeChem" is_a: CHEBI:7815 [Term] id: CHEBI:17801 name: 4-hydroxy-4-methyl-2-oxoglutaric acid alt_id: CHEBI:11997 alt_id: CHEBI:1847 alt_id: CHEBI:20383 def: "An oxo dicarboxylic acid that has formula C6H8O6." [] synonym: "2-hydroxy-2-methyl-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-4-methyl-2-oxoglutaric acid" EXACT [UniProt:] synonym: "4-Hydroxy-4-methyl-2-oxoglutarate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWAMSXHYBBHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:130610-51-4 "CAS Registry Number" xref: Beilstein:19071-44-4 "CAS Registry Number" xref: Beilstein:40525-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C04184 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:58276 [Term] id: CHEBI:30923 name: 4-hydroxy-2-oxoglutaric acid alt_id: CHEBI:1838 alt_id: CHEBI:20375 def: "An oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively." [] synonym: "2-hydroxy-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-oxoglutaric acid" EXACT [KEGG COMPOUND:] synonym: "C5H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1780096 "Beilstein Registry Number" xref: ChemIDplus:1187-99-1 "CAS Registry Number" xref: KEGG COMPOUND:C01127 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36148 relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:36145 [Term] id: CHEBI:4083 name: D-4-hydroxy-2-oxoglutaric acid def: "A 4-hydroxy-2-oxoglutaric acid having D-configuration." [] synonym: "D-4-hydroxy-2-ketoglutaric acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxy-4-ketopentanedioic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxy-4-oxopentanedioic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05946 "KEGG COMPOUND" is_a: CHEBI:30923 relationship: is_conjugate_acid_of CHEBI:62213 [Term] id: CHEBI:30907 name: 4-fumarylacetoacetic acid alt_id: CHEBI:20369 alt_id: CHEBI:1830 def: "An oxo dicarboxylic acid that has formula C8H8O6." [] synonym: "Fumarylacetoacetone" RELATED [ChemIDplus:] synonym: "(2E)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fumarylacetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726101 "Beilstein Registry Number" xref: ChemIDplus:28613-33-4 "CAS Registry Number" xref: KEGG COMPOUND:28613-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C01061 "KEGG COMPOUND" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:36279 relationship: is_conjugate_acid_of CHEBI:18034 [Term] id: CHEBI:15753 name: 2-oxoadipic acid alt_id: CHEBI:11635 alt_id: CHEBI:19737 alt_id: CHEBI:1247 def: "An oxo dicarboxylic acid that has formula C6H8O5." [] synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00322 "KEGG COMPOUND" xref: KEGG COMPOUND:3184-35-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:57499 [Term] id: CHEBI:28204 name: 4-hydroxy-4-methyl-2-oxoadipic acid alt_id: CHEBI:1846 alt_id: CHEBI:20382 is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:30832 [Term] id: CHEBI:16278 name: 2-hydroxy-3-oxoadipic acid alt_id: CHEBI:19604 alt_id: CHEBI:11582 alt_id: CHEBI:1122 def: "An oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position." [] synonym: "2-hydroxy-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxoadipate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVIFFQAOYQDXGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03217 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:57712 [Term] id: CHEBI:30744 name: oxaloacetic acid alt_id: CHEBI:24959 alt_id: CHEBI:7812 alt_id: CHEBI:25734 def: "An oxodicarboxylic acid that is succinic acid bearing a single oxo group." [] synonym: "ketosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-carboxy-3-oxopropanoic acid" RELATED [IUPAC:] synonym: "OAA" RELATED [NIST Chemistry WebBook:] synonym: "Oxalacetic acid" RELATED [KEGG COMPOUND:] synonym: "Oxaloacetic acid" EXACT [KEGG COMPOUND:] synonym: "Oxosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxobutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "keto-succinic acid" RELATED [ChEBI:] synonym: "oxobutanedioic acid" RELATED [ChEBI:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1705475 "Beilstein Registry Number" xref: HMDB:HMDB00223 "HMDB" xref: NIST Chemistry WebBook:328-42-7 "CAS Registry Number" xref: CiteXplore:21825143 "PubMed citation" xref: Wikipedia:Oxaloacetic_acid "Wikipedia" xref: CiteXplore:22451473 "PubMed citation" xref: Patent:US2011064679 "Patent" xref: ChemIDplus:328-42-7 "CAS Registry Number" xref: Gmelin:1042886 "Gmelin Registry Number" xref: Reaxys:1705475 "Reaxys Registry Number" xref: MetaCyc:OXALACETIC_ACID "MetaCyc" xref: KEGG COMPOUND:C00036 "KEGG COMPOUND" xref: KEGG COMPOUND:328-42-7 "CAS Registry Number" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_base_of CHEBI:16452 [Term] id: CHEBI:16859 name: oxaloacetic acid 4-methyl ester alt_id: CHEBI:14704 alt_id: CHEBI:7813 alt_id: CHEBI:25732 def: "A dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position." [] synonym: "4-methoxy-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaloacetate 4-methyl ester" RELATED [UniProt:] synonym: "Oxaloacetate 4-methyl ester" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MAIRDOOJJIGWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13192-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C03716 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30744 is_a: CHEBI:36244 relationship: is_conjugate_acid_of CHEBI:57927 [Term] id: CHEBI:17778 name: 2-hydroxy-3-oxosuccinic acid alt_id: CHEBI:1124 alt_id: CHEBI:11584 alt_id: CHEBI:14705 alt_id: CHEBI:19606 def: "An oxo dicarboxylic acid that has formula C4H4O6." [] synonym: "2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "Oxaloglycolate" RELATED [KEGG COMPOUND:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2358870 "Beilstein Registry Number" xref: KEGG COMPOUND:C03459 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:58265 [Term] id: CHEBI:49012 name: (2R)-2-hydroxy-3-oxosuccinic acid def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." [] synonym: "(2R)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17778 relationship: is_enantiomer_of CHEBI:49013 [Term] id: CHEBI:49013 name: (2S)-2-hydroxy-3-oxosuccinic acid def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." [] synonym: "(2S)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17778 relationship: is_enantiomer_of CHEBI:49012 [Term] id: CHEBI:47904 name: 4-maleylacetoacetic acid alt_id: CHEBI:20434 alt_id: CHEBI:1888 def: "An oxo dicarboxylic acid that has formula C8H8O6." [] synonym: "(2Z)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Maleylacetoacetate" RELATED [KEGG COMPOUND:] synonym: "4-Maleylacetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726100 "Beilstein Registry Number" xref: ChEMBL:1222090 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01036 "KEGG COMPOUND" xref: KEGG COMPOUND:5698-52-2 "CAS Registry Number" is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:17105 relationship: has_functional_parent CHEBI:36279 [Term] id: CHEBI:30842 name: oxomalonic acid alt_id: CHEBI:25793 alt_id: CHEBI:7850 alt_id: CHEBI:43846 def: "An oxo dicarboxylic acid that has formula C3H2O5." [] synonym: "oxopropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Mesoxalic acid" RELATED [KEGG COMPOUND:] synonym: "Oxomalonic acid" EXACT [KEGG COMPOUND:] synonym: "Ketomalonic acid" RELATED [KEGG COMPOUND:] synonym: "ALPHA-KETOMALONIC ACID" RELATED [PDBeChem:] synonym: "C3H2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:473-90-5 "CAS Registry Number" xref: Beilstein:1754123 "Beilstein Registry Number" xref: Gmelin:482034 "Gmelin Registry Number" xref: KEGG COMPOUND:C00830 "KEGG COMPOUND" xref: KEGG COMPOUND:473-90-5 "CAS Registry Number" xref: PDBeChem:MAK "PDBeChem" relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:30843 [Term] id: CHEBI:19672 name: 4-oxohex-2-enedioic acid def: "An oxo dicarboxylic acid that has formula C6H6O5." [] synonym: "4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8404489 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:12040 [Term] id: CHEBI:1184 name: maleylacetic acid def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." [] synonym: "Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "(Z)-4-oxo-2-hexenedioic acid" RELATED [ChemIDplus:] synonym: "4-Oxohex-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "(2Z)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8544937 "Beilstein Registry Number" xref: KEGG COMPOUND:C02222 "KEGG COMPOUND" xref: ChemIDplus:24740-88-3 "CAS Registry Number" xref: KEGG COMPOUND:24740-88-3 "CAS Registry Number" is_a: CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:16468 [Term] id: CHEBI:37160 name: fumarylacetic acid def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." [] synonym: "(2E)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1771080 "Beilstein Registry Number" xref: Beilstein:1706839 "Beilstein Registry Number" is_a: CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:37161 [Term] id: CHEBI:31074 name: 2,5-dichloro-4-oxohex-2-enedioic acid def: "An alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5)." [] synonym: "2,5-dichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloro-4-oxohex-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=PLPVRWUZGSFJJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12835 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:19373 is_a: CHEBI:36145 is_a: CHEBI:28383 is_a: CHEBI:36683 [Term] id: CHEBI:19297 name: 2,3,5-trichloromaleylacetic acid def: "An oxo dicarboxylic acid that has formula C6H3Cl3O5." [] synonym: "(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cl)C(=O)C(\\Cl)=C(\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=ADCWUQBAGPEBME-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0738 "UM-BBD compID" relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36145 is_a: CHEBI:36683 [Term] id: CHEBI:37813 name: (oxaloamino)benzoic acid synonym: "(oxaloamino)benzoic acids" RELATED [ChEBI:] synonym: "(oxaloamino)benzoic acid" EXACT [ChEBI:] is_a: CHEBI:36145 [Term] id: CHEBI:30876 name: 3-oxalobenzoic acid def: "An oxo dicarboxylic acid that has formula C9H6O5." [] synonym: "3-oxalobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(carboxycarbonyl)benzoic acid" RELATED [IUPAC:] synonym: "C9H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WVPYGTHKWYSUNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1955715 "Beilstein Registry Number" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:28245 name: (S)-2-amino-6-oxopimelic acid alt_id: CHEBI:21199 alt_id: CHEBI:6159 alt_id: CHEBI:39757 alt_id: CHEBI:13050 alt_id: CHEBI:21193 def: "An oxo dicarboxylic acid that has formula C7H11NO5." [] synonym: "L-alpha-amino-epsilon-keto-pimelic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-amino-6-oxoheptanedioic acid" RELATED [ChemIDplus:] synonym: "2-AMINO-6-OXOPIMELIC ACID" RELATED [PDBeChem:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCSFKLWNHUBDY-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75650-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C03871 "KEGG COMPOUND" xref: PDBeChem:26P "PDBeChem" relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:58556 [Term] id: CHEBI:30799 name: dioxosuccinic acid def: "An alpha-diketone that has formula C4H2O6." [] synonym: "dioxosuccinic acid" EXACT [ChemIDplus:] synonym: "2,3-dioxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BLNNXYDKWOJQGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7580-59-8 "CAS Registry Number" xref: Beilstein:956740 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36145 is_a: CHEBI:51869 [Term] id: CHEBI:42056 name: 2,4-dioxopentanedioic acid alt_id: CHEBI:42049 alt_id: CHEBI:30925 def: "An oxo dicarboxylic acid that has formula C5H4O6." [] synonym: "2,4-DIOXO-PENTANEDIOIC ACID" RELATED [PDBeChem:] synonym: "2,4-dioxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dioxoglutaric acid" RELATED [ChEBI:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=TVKBBTQJNQDZRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DHD "PDBeChem" is_a: CHEBI:36145 [Term] id: CHEBI:27441 name: D-prephenyl lactate alt_id: CHEBI:4225 alt_id: CHEBI:21069 def: "A carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component." [] synonym: "cis-1-(2-carboxy-2-oxoethyl)-4-{[(2R)-2-hydroxypropanoyl]oxy}cyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Prephenyllactate" RELATED [KEGG COMPOUND:] synonym: "C13H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNGMWZFHTXFDNM-RBDZCENOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00994 "KEGG COMPOUND" is_a: CHEBI:33308 is_a: CHEBI:36145 [Term] id: CHEBI:1467 name: (2S)-2-isopropyl-3-oxosuccinic acid def: "An oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group." [] synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-isopropyl-3-oxosuccinic acid" EXACT [UniProt:] synonym: "(2S)-2-(1-methylethyl)-3-oxobutanedioic acid" RELATED [IUPAC:] synonym: "(2S)-2-Isopropyl-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04236 "KEGG COMPOUND" xref: Reaxys:1723841 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:17214 is_a: CHEBI:36145 [Term] id: CHEBI:37440 name: 3-oxoadipic acid def: "An oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position." [] synonym: "3-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "beta-Oxoadipic acid" RELATED [ChemIDplus:] synonym: "3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ketoadipic acid" RELATED [ChemIDplus:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1775833 "Reaxys Registry Number" xref: KEGG COMPOUND:689-31-6 "CAS Registry Number" xref: ChemIDplus:689-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" xref: Beilstein:1775833 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:15775 is_a: CHEBI:36145 [Term] id: CHEBI:37259 name: 3-oxopimelic acid def: "An oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position." [] synonym: "3-Ketoheptanedioic acid" RELATED [ChemIDplus:] synonym: "3-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNRULSFFKEOLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1608-78-2 "CAS Registry Number" xref: Beilstein:1777790 "Beilstein Registry Number" xref: Reaxys:1777790 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:36145 [Term] id: CHEBI:32808 name: (Z)-5-oxohex-2-enedioic acid alt_id: CHEBI:455 alt_id: CHEBI:18818 def: "An oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group." [] synonym: "(2Z)-5-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxalocrotonic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1339435 "PubMed citation" xref: KEGG COMPOUND:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:16967 [Term] id: CHEBI:19602 name: 2-hydroxy-3-carboxybenzylidenepyruvic acid def: "An oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position." [] synonym: "3-carboxy-2-hydroxybenzyalpyruvic acid" RELATED [ChEBI:] synonym: "3-carboxy-2-hydroxybenzylidenepyruvic acid" RELATED [ChEBI:] synonym: "3-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-carboxybenzalpyruvic acid" RELATED [ChEBI:] synonym: "C11H8O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCSHNHYNPKPIAU-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:64927 name: 2-oxohex-3-enedioic acid def: "The oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified." [] synonym: "gamma-oxalocrotonic acid" RELATED [ChEBI:] synonym: "4-oxalocrotonic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31540-68-8 "CAS Registry Number" is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:64928 [Term] id: CHEBI:64038 name: (3Z)-2-oxohex-3-enedioic acid def: "2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration." [] synonym: "(3Z)-2-oxohex-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-3-hexenedioic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C=C/C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19717587 "PubMed citation" xref: CiteXplore:1339435 "PubMed citation" xref: Reaxys:1948932 "Reaxys Registry Number" relationship: is_conjugate_acid_of CHEBI:64011 is_a: CHEBI:64927 [Term] id: CHEBI:64031 name: (3E)-2-oxohex-3-enedioic acid def: "2-Oxohex-3-enedioic acid in which the C=C double bond has E configuration." [] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C=C\\C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=QTHJXLFFFTVYJC-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6135549 "Reaxys Registry Number" xref: CiteXplore:19717587 "PubMed citation" is_a: CHEBI:64927 relationship: is_conjugate_acid_of CHEBI:64908 [Term] id: CHEBI:30531 name: pimelic acid alt_id: CHEBI:44980 alt_id: CHEBI:24517 alt_id: CHEBI:20709 def: "A dicarboxylic acid that has formula C7H12O4." [] synonym: "pimelic acid" EXACT [UniProt:] synonym: "Pimelic acid" EXACT [KEGG COMPOUND:] synonym: "Heptanedioic acid" RELATED [KEGG COMPOUND:] synonym: "1,5-pentanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PIMELIC ACID" EXACT [PDBeChem:] synonym: "6-carboxyhexanoic acid" RELATED [ChEBI:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1210024 "Beilstein Registry Number" xref: KEGG COMPOUND:111-16-0 "CAS Registry Number" xref: Gmelin:261058 "Gmelin Registry Number" xref: ChemIDplus:111-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C02656 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170051 "LIPID MAPS instance" xref: PDBeChem:PML "PDBeChem" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:17774 [Term] id: CHEBI:35266 name: L-2-succinylamino-6-oxoheptanedioic acid alt_id: CHEBI:7340 alt_id: CHEBI:21790 def: "A tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen." [] synonym: "(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-2-amino-6-oxo-L-pimelic acid" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-epsilon-keto-L-aminopimelic acid" RELATED [KEGG COMPOUND:] synonym: "C11H15NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7935478 "Reaxys Registry Number" xref: ChEMBL:392338 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04462 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15685 relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:27093 [Term] id: CHEBI:36172 name: carboxy monocarboxylic acid synonym: "carboxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:36166 name: 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid is_a: CHEBI:36172 [Term] id: CHEBI:17333 name: chorismic acid alt_id: CHEBI:23227 alt_id: CHEBI:3677 def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." [] synonym: "(3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chorismic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2217365 "Beilstein Registry Number" xref: Beilstein:5038108 "Beilstein Registry Number" xref: ChemIDplus:617-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00251 "KEGG COMPOUND" is_a: CHEBI:36166 relationship: is_conjugate_acid_of CHEBI:29748 [Term] id: CHEBI:18198 name: 4-amino-4-deoxychorismic acid alt_id: CHEBI:1943 def: "A dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group." [] synonym: "(3R,4R)-4-amino-3-[(1-carboxyethenyl)oxy]cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "C10H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4317064 "Reaxys Registry Number" xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17333 relationship: is_conjugate_acid_of CHEBI:58406 is_a: CHEBI:35692 [Term] id: CHEBI:17582 name: isochorismic acid alt_id: CHEBI:14464 alt_id: CHEBI:24883 alt_id: CHEBI:5997 def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." [] synonym: "(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isochorismic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTGWPRCCOQCMGE-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2943868 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" is_a: CHEBI:36166 relationship: is_conjugate_acid_of CHEBI:29780 [Term] id: CHEBI:40580 name: (3R,4R)-1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-3-[(5S)-5-amino-5-carboxypentanamido]-4-sulfanylazetidin-2-one is_a: CHEBI:36172 is_a: CHEBI:38777 [Term] id: CHEBI:41824 name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid is_a: CHEBI:55373 is_a: CHEBI:36172 [Term] id: CHEBI:41254 name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is_a: CHEBI:36055 is_a: CHEBI:36172 [Term] id: CHEBI:43092 name: (2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:49302 is_a: CHEBI:48875 [Term] id: CHEBI:40779 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:36172 [Term] id: CHEBI:40756 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 is_a: CHEBI:48875 [Term] id: CHEBI:43502 name: 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]-1,2-thiazole-4-carboxylic acid 3,3-dioxide is_a: CHEBI:48903 is_a: CHEBI:36172 [Term] id: CHEBI:41857 name: (7S)-2-[(carboxycarbonyl)amino]-7-\{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl\}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid is_a: CHEBI:48910 is_a: CHEBI:36172 is_a: CHEBI:37947 [Term] id: CHEBI:43485 name: \{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]-1,2-thiazol-2(1H)-yl\}acetic acid is_a: CHEBI:48903 is_a: CHEBI:37716 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36172 [Term] id: CHEBI:36174 name: octenedioic acid synonym: "octenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:36279 name: oct-2-enedioic acid is_a: CHEBI:36174 [Term] id: CHEBI:36176 name: thiazolidinedicarboxylic acid synonym: "thiazolidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:35622 [Term] id: CHEBI:19686 name: 2-methylthiazolidine-2,4-dicarboxylic acid is_a: CHEBI:36176 [Term] id: CHEBI:7968 name: penicilloic acid def: "A thiazolidinedicarboxylic acid obtained via hydrolysis of the beta-lactam ring of a penicillin." [] synonym: "penicilloic acids" RELATED [ChEBI:] synonym: "C9H13N2O5SR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12569987 "PubMed citation" is_a: CHEBI:36176 relationship: is_conjugate_acid_of CHEBI:62524 [Term] id: CHEBI:60912 name: amoxicilloic acid def: "A penicilloic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin." [] synonym: "(2R,4S)-2-[(R)-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHHKJQFIKHAUIA-MPPDQPJWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5648314 "Reaxys Registry Number" xref: CiteXplore:19968633 "PubMed citation" xref: CiteXplore:7226294 "PubMed citation" xref: CiteXplore:8021801 "PubMed citation" xref: CiteXplore:18163566 "PubMed citation" is_a: CHEBI:7968 [Term] id: CHEBI:61222 name: benzylpenicilloic acid def: "A penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl." [] synonym: "D-benzylpenicilloic acid" RELATED [ChEBI:] synonym: "4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid" RELATED [ChemIDplus:] synonym: "(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:95553 "Reaxys Registry Number" xref: CiteXplore:13761469 "PubMed citation" xref: ChemIDplus:13057-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C16672 "KEGG COMPOUND" xref: CiteXplore:3999008 "PubMed citation" is_a: CHEBI:7968 relationship: is_conjugate_acid_of CHEBI:61220 relationship: is_conjugate_acid_of CHEBI:63418 [Term] id: CHEBI:36186 name: cyclobutanedicarboxylic acid synonym: "cyclobutanedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:35691 name: cyclobutane-1,1-dicarboxylic acid def: "A cyclobutanedicarboxylic acid that has formula C6H8O4." [] synonym: "H2cbdca" RELATED [IUPAC:] synonym: "1,1-cyclobutanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82590 "Gmelin Registry Number" xref: Beilstein:2046031 "Beilstein Registry Number" xref: ChEMBL:744085 "ChEMBL COMPOUND" xref: ChemIDplus:5445-51-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5445-51-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:35694 is_a: CHEBI:36186 [Term] id: CHEBI:26094 name: benzenedicarboxylic acid synonym: "benzenedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:22712 [Term] id: CHEBI:29069 name: phthalic acid alt_id: CHEBI:44902 alt_id: CHEBI:26093 alt_id: CHEBI:8174 alt_id: CHEBI:14832 def: "A benzenedicarboxylic acid that has formula C8H6O4." [] synonym: "o-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-phthalic acid" RELATED [ChEBI:] synonym: "PHTHALIC ACID" EXACT [PDBeChem:] synonym: "1,2-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Phthalic acid" EXACT [KEGG COMPOUND:] synonym: "phthalic acid" EXACT [UniProt:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88-99-3 "CAS Registry Number" xref: Beilstein:608199 "Beilstein Registry Number" xref: NIST Chemistry WebBook:88-99-3 "CAS Registry Number" xref: Gmelin:27343 "Gmelin Registry Number" xref: ChEMBL:226915 "ChEMBL COMPOUND" xref: PDBeChem:PHT "PDBeChem" xref: KEGG COMPOUND:88-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C01606 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30800 is_a: CHEBI:26094 [Term] id: CHEBI:27600 name: 4-hydroxyphthalic acid alt_id: CHEBI:20427 alt_id: CHEBI:1882 def: "A benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group." [] synonym: "4-hydroxybenzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)cc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWRVRCAFWBBXTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2102555 "Reaxys Registry Number" xref: ChemIDplus:610-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06680 "KEGG COMPOUND" xref: KEGG COMPOUND:610-35-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:29069 is_a: CHEBI:26094 is_a: CHEBI:33853 [Term] id: CHEBI:17416 name: 3,4-dihydroxyphthalic acid alt_id: CHEBI:19892 alt_id: CHEBI:11699 alt_id: CHEBI:1388 def: "A benzenedicarboxylic acid that has formula C8H6O6." [] synonym: "3,4-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphthalic acid" EXACT [UniProt:] synonym: "3,4-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)c(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=QXGJCWSBOZXWOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03223 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 relationship: is_conjugate_acid_of CHEBI:58137 is_a: CHEBI:26094 [Term] id: CHEBI:17199 name: 4,5-dihydroxyphthalic acid alt_id: CHEBI:11924 alt_id: CHEBI:20273 alt_id: CHEBI:1746 def: "A benzenedicarboxylic acid that has formula C8H6O6." [] synonym: "4,5-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroxyphthalic acid" EXACT [UniProt:] synonym: "4,5-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c(O)cc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBCICVNBHNLTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0183 "UM-BBD compID" xref: KEGG COMPOUND:C03233 "KEGG COMPOUND" xref: KEGG COMPOUND:63958-66-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:29069 relationship: is_conjugate_acid_of CHEBI:58051 is_a: CHEBI:26094 [Term] id: CHEBI:35484 name: phthalate ester synonym: "phthalate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:29069 is_a: CHEBI:62732 is_a: CHEBI:22712 [Term] id: CHEBI:34698 name: diethyl phthalate def: "The diethyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "1,2-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus:] synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "diethyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus:] synonym: "diethyl benzene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "Phthalsaeurediaethylester" RELATED [ChemIDplus:] synonym: "Ethyl phthalate" RELATED [ChemIDplus:] synonym: "Diethyl phthalate" EXACT [KEGG COMPOUND:] synonym: "DEP" RELATED [ChEBI:] synonym: "Phthalic acid diethyl ester" RELATED [ChemIDplus:] synonym: "Diethyl o-phthalate" RELATED [ChemIDplus:] synonym: "o-Bis(ethoxycarbonyl)benzene" RELATED [ChemIDplus:] synonym: "1,2-Diethyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "C12H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccccc1C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKPEMZONWLCSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14175 "KEGG COMPOUND" xref: CiteXplore:19840837 "PubMed citation" xref: Gmelin:261704 "Gmelin Registry Number" xref: KEGG COMPOUND:84-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:84-66-2 "CAS Registry Number" xref: KEGG DRUG:D03804 "KEGG DRUG" xref: Beilstein:1912500 "Beilstein Registry Number" xref: ChemIDplus:84-66-2 "CAS Registry Number" xref: ChEMBL:481695 "ChEMBL COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:35459 name: diisononyl phthalate def: "The diisononyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "Phthalic acid, diisononyl ester" RELATED [ChemIDplus:] synonym: "Enj 2065" RELATED [ChemIDplus:] synonym: "1,2-Benzenedicarboxylic acid, diisononyl ester" RELATED [ChemIDplus:] synonym: "bis(7-methyloctyl) benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisononyl phthalate" EXACT [KEGG COMPOUND:] synonym: "C26H42O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBGGXOJOCNVPFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15221 "KEGG COMPOUND" xref: ChemIDplus:28553-12-0 "CAS Registry Number" xref: KEGG COMPOUND:28553-12-0 "CAS Registry Number" xref: ChEMBL:1346470 "ChEMBL COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:17747 name: bis(2-ethylhexyl) phthalate alt_id: CHEBI:13911 alt_id: CHEBI:3116 alt_id: CHEBI:22889 def: "The bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid." [] synonym: "bis(2-ethylhexyl) benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Di(2-ethylhexyl)orthophthalate" RELATED [NIST Chemistry WebBook:] synonym: "Bis(2-ethylhexyl) o-phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Di(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "Di-sec-octyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "DEHP" RELATED [ChemIDplus:] synonym: "Di-sec-octyl phthalate" RELATED [ChemIDplus:] synonym: "Diethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "Phthalic acid di(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "Di(ethylhexyl) phthalate" RELATED [NIST Chemistry WebBook:] synonym: "2-Ethylhexyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "di-iso-Octyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Octyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Bis(ethylhexyl) phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Di(2-ethylhexyl) o-phthalate" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "Phthalic acid bis(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "Bis(2-ethylhexyl)phthalate" RELATED [KEGG COMPOUND:] synonym: "Dioctyl phthalate" RELATED [KEGG COMPOUND:] synonym: "C24H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQHLKABXJIVAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:117-81-7 "CAS Registry Number" xref: ChEMBL:801242 "ChEMBL COMPOUND" xref: CiteXplore:19840837 "PubMed citation" xref: Beilstein:1890696 "Beilstein Registry Number" xref: NIST Chemistry WebBook:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03690 "KEGG COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:17243 name: mono(2-ethylhexyl) phthalate alt_id: CHEBI:11575 alt_id: CHEBI:1094 def: "The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid." [] synonym: "monoethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "phthalic acid, 2-ethylhexyl ester" RELATED [ChemIDplus:] synonym: "2-(2-ethylhexyloxycarbonyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mono-2-ethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "(2-ethylhexyl) hydrogen phthalate" RELATED [ChemIDplus:] synonym: "2-ethylhexyl hydrogen phthalate" RELATED [ChemIDplus:] synonym: "MEHP" RELATED [NIST Chemistry WebBook:] synonym: "mono(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "mono-(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "2-Ethylhexyl phthalate" RELATED [KEGG COMPOUND:] synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4376-20-9 "CAS Registry Number" xref: ChemIDplus:4376-20-9 "CAS Registry Number" xref: Beilstein:3206630 "Beilstein Registry Number" xref: ChEMBL:1308009 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03343 "KEGG COMPOUND" is_a: CHEBI:35484 relationship: is_conjugate_acid_of CHEBI:58071 is_a: CHEBI:36244 [Term] id: CHEBI:60069 name: dipropyl phthalate def: "The dipropyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "di-n-propyl phthalate" RELATED [ChemIDplus:] synonym: "Phthalic acid, dipropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "dipropyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Di-n-propylphthalate" RELATED [ChemIDplus:] synonym: "DPP" RELATED [ChEBI:] synonym: "1,2-benzenedicarboxylic acid dipropyl ester" RELATED [ChemIDplus:] synonym: "Phthalic acid di-n-propyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C14H18O4" RELATED FORMULA [ChEBI:] synonym: "CCCOC(=O)c1ccccc1C(=O)OCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MQHNKCZKNAJROC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19840837 "PubMed citation" xref: ChEMBL:1006913 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14469 "KEGG COMPOUND" xref: ChemIDplus:131-16-8 "CAS Registry Number" xref: KEGG COMPOUND:131-16-8 "CAS Registry Number" xref: NIST Chemistry WebBook:131-16-8 "CAS Registry Number" xref: Gmelin:2290619 "Gmelin Registry Number" xref: Beilstein:2332522 "Beilstein Registry Number" is_a: CHEBI:35484 [Term] id: CHEBI:34687 name: dibutyl phthalate alt_id: CHEBI:535597 def: "The dibutyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "Di-n-butyl phthalate" RELATED [KEGG COMPOUND:] synonym: "Dibutyl-o-phthalate" RELATED [ChemIDplus:] synonym: "n-Butyl phthalate" RELATED [ChemIDplus:] synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "DBP" RELATED [ChEBI:] synonym: "1,2-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus:] synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus:] synonym: "Phthalic acid dibutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Dibutyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [ChemIDplus:] synonym: "Benzenedicarboxylic acid dibutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Dibutyl o-phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Phthalic acid di-n-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Dibutyl phthalate" EXACT [KEGG COMPOUND:] synonym: "Butyl phthalate" RELATED [ChemIDplus:] synonym: "dibutyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(=O)c1ccccc1C(=O)OCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:84-74-2 "CAS Registry Number" xref: Gmelin:262569 "Gmelin Registry Number" xref: CiteXplore:19840837 "PubMed citation" xref: KEGG COMPOUND:C14214 "KEGG COMPOUND" xref: Beilstein:1914064 "Beilstein Registry Number" xref: ChemIDplus:84-74-2 "CAS Registry Number" xref: NIST Chemistry WebBook:84-74-2 "CAS Registry Number" is_a: CHEBI:35484 [Term] id: CHEBI:34680 name: dipentyl phthalate def: "The dipentyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "1,2-Benzenedicarboxylic acid dipentyl ester" RELATED [ChemIDplus:] synonym: "DPP" RELATED [NIST Chemistry WebBook:] synonym: "dipentyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalic acid diamyl ester" RELATED [ChemIDplus:] synonym: "DPNP" RELATED [ChEBI:] synonym: "Phthalic acid dipentyl ester" RELATED [ChemIDplus:] synonym: "di-n-Amyl phthalate" RELATED [NIST Chemistry WebBook:] synonym: "Diamyl phthalate" RELATED [KEGG COMPOUND:] synonym: "Amyl phthalate" RELATED [ChemIDplus:] synonym: "Di-n-pentyl phthalate" RELATED [KEGG COMPOUND:] synonym: "C18H26O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCOC(=O)c1ccccc1C(=O)OCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPKKHRVROFYTEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14300 "KEGG COMPOUND" xref: ChEMBL:1027214 "ChEMBL COMPOUND" xref: CiteXplore:19840837 "PubMed citation" xref: KEGG COMPOUND:131-18-0 "CAS Registry Number" xref: NIST Chemistry WebBook:131-18-0 "CAS Registry Number" xref: Beilstein:1987323 "Beilstein Registry Number" xref: ChemIDplus:131-18-0 "CAS Registry Number" is_a: CHEBI:35484 [Term] id: CHEBI:34677 name: diheptyl phthalate def: "The diheptyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "DHPP" RELATED [ChEBI:] synonym: "1,2-Benzenedicarboxylic acid diheptyl ester" RELATED [ChemIDplus:] synonym: "Phthalic acid diheptyl ester" RELATED [ChemIDplus:] synonym: "Di-n-heptyl phthalate" RELATED [KEGG COMPOUND:] synonym: "Heptyl phthalate" RELATED [ChemIDplus:] synonym: "Di-n-Heptylphthalate" RELATED [ChemIDplus:] synonym: "diheptyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JQCXWCOOWVGKMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3648-21-3 "CAS Registry Number" xref: Beilstein:2336623 "Beilstein Registry Number" xref: CiteXplore:19840837 "PubMed citation" xref: KEGG COMPOUND:C14575 "KEGG COMPOUND" xref: ChemIDplus:3648-21-3 "CAS Registry Number" xref: NIST Chemistry WebBook:3648-21-3 "CAS Registry Number" is_a: CHEBI:35484 [Term] id: CHEBI:60819 name: diphenyl phthalate def: "The diphenyl ester of benzene-1,2-dicarboxylic acid." [] synonym: "1,2-Benzenedicarboxylic acid, 1,2-diphenyl ester" RELATED [ChemIDplus:] synonym: "Phthalic acid, diphenyl ester" RELATED [SUBMITTER:] synonym: "1,2-Benzenedicarboxylic acid, diphenyl ester" RELATED [SUBMITTER:] synonym: "diphenyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenyl benzene-1,2-dicarboxylate" RELATED [SUBMITTER:] synonym: "C20H14O4" RELATED FORMULA [ChEBI:] synonym: "O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWNAQMUDCDVSLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2473390 "Reaxys Registry Number" xref: ChEMBL:1185447 "ChEMBL COMPOUND" xref: ChemIDplus:84-62-8 "CAS Registry Number" is_a: CHEBI:35484 [Term] id: CHEBI:15702 name: terephthalic acid alt_id: CHEBI:26870 alt_id: CHEBI:9452 def: "Aromatic dicarboxylic acid. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids." [] synonym: "p-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "terephthalic acid" EXACT [IUPAC:] synonym: "para-benzenedicarboxylic acid" RELATED [ChEBI:] synonym: "TPA" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Terephthalic acid" EXACT [KEGG COMPOUND:] synonym: "1,4-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:100-21-0 "CAS Registry Number" xref: ChEMBL:898304 "ChEMBL COMPOUND" xref: Gmelin:50561 "Gmelin Registry Number" xref: Beilstein:1909333 "Beilstein Registry Number" xref: KEGG COMPOUND:C06337 "KEGG COMPOUND" xref: KEGG COMPOUND:100-21-0 "CAS Registry Number" is_a: CHEBI:26094 relationship: is_conjugate_acid_of CHEBI:30801 [Term] id: CHEBI:30802 name: isophthalic acid def: "Aromatic dicarboxylic acid. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids." [] synonym: "benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "meta-benzenedicarboxylic acid" RELATED [ChEBI:] synonym: "m-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "IPA" RELATED [NIST Chemistry WebBook:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-91-5 "CAS Registry Number" xref: Beilstein:1909332 "Beilstein Registry Number" xref: ChEMBL:1311752 "ChEMBL COMPOUND" xref: Gmelin:27618 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-91-5 "CAS Registry Number" is_a: CHEBI:26094 relationship: is_conjugate_acid_of CHEBI:30804 [Term] id: CHEBI:19643 name: 2-hydroxyisophthalic acid alt_id: CHEBI:34290 def: "A benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group." [] synonym: "2-hydroxybenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-1,3-benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=WVDGHGISNBRCAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0729 "UM-BBD compID" xref: ChemIDplus:606-19-9 "CAS Registry Number" xref: Reaxys:2102863 "Reaxys Registry Number" xref: KEGG COMPOUND:606-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C14097 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30802 is_a: CHEBI:33853 is_a: CHEBI:26094 [Term] id: CHEBI:36194 name: cyclohexadienedicarboxylic acid synonym: "cyclohexadienedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:15564 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid alt_id: CHEBI:217 alt_id: CHEBI:12796 alt_id: CHEBI:23295 alt_id: CHEBI:10828 alt_id: CHEBI:10892 alt_id: CHEBI:18573 def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." [] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "Terephthalate-1,2-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFMEOHAOCKDOL-YLWLKBPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06318 "KEGG COMPOUND" xref: KEGG COMPOUND:161578-47-8 "CAS Registry Number" xref: ChEBI:c0185 "UM-BBD compID" is_a: CHEBI:36194 relationship: is_conjugate_acid_of CHEBI:57412 [Term] id: CHEBI:17692 name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid alt_id: CHEBI:26091 alt_id: CHEBI:12804 alt_id: CHEBI:10476 def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." [] synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT [UniProt:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "Phthalate-4,5-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSRJRFDIILHFC-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0182 "UM-BBD compID" xref: KEGG COMPOUND:C04783 "KEGG COMPOUND" xref: KEGG COMPOUND:130073-64-2 "CAS Registry Number" is_a: CHEBI:36194 relationship: is_conjugate_acid_of CHEBI:58237 [Term] id: CHEBI:36197 name: pyrandicarboxylic acid synonym: "pyrandicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:26407 [Term] id: CHEBI:17872 name: 2-oxo-2H-pyran-4,6-dicarboxylic acid alt_id: CHEBI:1275 alt_id: CHEBI:11655 alt_id: CHEBI:19774 def: "A pyrandicarboxylic acid that has formula C7H4O6." [] synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyrone-4,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT [UniProt:] synonym: "C7H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(oc(=O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=VRMXCPVFSJVVCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03671 "KEGG COMPOUND" is_a: CHEBI:36197 relationship: is_conjugate_acid_of CHEBI:58304 [Term] id: CHEBI:28383 name: alpha,omega-dicarboxylic acid alt_id: CHEBI:22361 alt_id: CHEBI:13780 alt_id: CHEBI:10197 synonym: "alpha,omega-dicarboxylic acids" RELATED [ChEBI:] synonym: "alphaomega-dicarboxylic acid" RELATED [UniProt:] synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG COMPOUND:] synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04025 "KEGG COMPOUND" is_a: CHEBI:35692 [Term] id: CHEBI:41865 name: sebacic acid alt_id: CHEBI:41860 alt_id: CHEBI:9071 def: "An alpha,omega-dicarboxylic acid that has formula C10H18O4." [] synonym: "SEBACIC ACID" EXACT [PDBeChem:] synonym: "1,10-decanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sebacinsaeure" RELATED [ChEBI:] synonym: "Decanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Sebacic acid" EXACT [KEGG COMPOUND:] synonym: "decanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01170006 "LIPID MAPS instance" xref: PDBeChem:DEC "PDBeChem" xref: Gmelin:102423 "Gmelin Registry Number" xref: KEGG COMPOUND:111-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:111-20-6 "CAS Registry Number" xref: ChemIDplus:111-20-6 "CAS Registry Number" xref: ChemIDplus:1210591 "Beilstein Registry Number" xref: KEGG COMPOUND:C08277 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:41808 is_a: CHEBI:28383 [Term] id: CHEBI:30794 name: malonic acid alt_id: CHEBI:6660 alt_id: CHEBI:25132 alt_id: CHEBI:44060 def: "An alpha,omega-dicarboxylic acid that has formula C3H4O4." [] synonym: "HOOC-CH2-COOH" RELATED [IUPAC:] synonym: "H2malo" RELATED [IUPAC:] synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Malonic acid" EXACT [KEGG COMPOUND:] synonym: "MALONIC ACID" EXACT [PDBeChem:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:141-82-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01170041 "LIPID MAPS instance" xref: Beilstein:1751370 "Beilstein Registry Number" xref: ChEMBL:102885 "ChEMBL COMPOUND" xref: Gmelin:2550 "Gmelin Registry Number" xref: ChemIDplus:141-82-2 "CAS Registry Number" xref: KEGG COMPOUND:141-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C00383 "KEGG COMPOUND" xref: PDBeChem:MLA "PDBeChem" is_a: CHEBI:28383 relationship: is_conjugate_acid_of CHEBI:30795 [Term] id: CHEBI:16513 name: hydroxymalonic acid alt_id: CHEBI:19646 alt_id: CHEBI:5808 alt_id: CHEBI:1163 alt_id: CHEBI:26851 def: "A dicarboxylic acid that has formula C3H4O5." [] synonym: "2-hydroxypropanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxypropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tartronic acid" RELATED [KEGG COMPOUND:] synonym: "Hydroxymalonic acid" EXACT [KEGG COMPOUND:] synonym: "2-Tartronic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxymalonic acid" RELATED [KEGG COMPOUND:] synonym: "C3H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:80-69-3 "CAS Registry Number" xref: ChemIDplus:80-69-3 "CAS Registry Number" xref: Beilstein:1209791 "Beilstein Registry Number" xref: Gmelin:82430 "Gmelin Registry Number" xref: KEGG COMPOUND:C02287 "KEGG COMPOUND" xref: KEGG COMPOUND:80-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C02500 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:30844 [Term] id: CHEBI:30860 name: methylmalonic acid alt_id: CHEBI:25319 alt_id: CHEBI:42270 alt_id: CHEBI:6881 def: "A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group." [] synonym: "Isosuccinic acid" RELATED [HMDB:] synonym: "2-methylmalonic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylmalonic acid" RELATED [ChEBI:] synonym: "methylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Ethanedicarboxylic acid" RELATED [HMDB:] synonym: "METHYLMALONIC ACID" EXACT [PDBeChem:] synonym: "Methylmalonic acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1756084 "Reaxys Registry Number" xref: CiteXplore:22104738 "PubMed citation" xref: CiteXplore:22422209 "PubMed citation" xref: MetaCyc:CPD-546 "MetaCyc" xref: CiteXplore:11673368 "PubMed citation" xref: CiteXplore:21478039 "PubMed citation" xref: HMDB:HMDB00202 "HMDB" xref: CiteXplore:15770414 "PubMed citation" xref: CiteXplore:22509143 "PubMed citation" xref: CiteXplore:22537172 "PubMed citation" xref: CiteXplore:21802231 "PubMed citation" xref: CiteXplore:22332180 "PubMed citation" xref: CiteXplore:22233538 "PubMed citation" xref: CiteXplore:22424943 "PubMed citation" xref: CiteXplore:22301932 "PubMed citation" xref: Gmelin:50008 "Gmelin Registry Number" xref: ChemIDplus:516-05-2 "CAS Registry Number" xref: Beilstein:1756084 "Beilstein Registry Number" xref: CiteXplore:21896502 "PubMed citation" xref: CiteXplore:22377700 "PubMed citation" xref: NIST Chemistry WebBook:516-05-2 "CAS Registry Number" xref: Wikipedia:Methylmalonic_acid "Wikipedia" xref: CiteXplore:21652239 "PubMed citation" xref: CiteXplore:21748409 "PubMed citation" xref: CiteXplore:21687976 "PubMed citation" xref: ChEMBL:794766 "ChEMBL COMPOUND" xref: PDBeChem:DXX "PDBeChem" xref: KEGG COMPOUND:516-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C02170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 relationship: is_conjugate_acid_of CHEBI:30861 is_a: CHEBI:35692 relationship: has_role CHEBI:26619 [Term] id: CHEBI:15849 name: aryl(methyl)malonic acid alt_id: CHEBI:11528 alt_id: CHEBI:1024 alt_id: CHEBI:19477 synonym: "aryl(methyl)malonic acids" RELATED [ChEBI:] synonym: "2-aryl-2-methylmalonic acid" RELATED [UniProt:] synonym: "2-Aryl-2-methylmalonate" RELATED [KEGG COMPOUND:] synonym: "C4H5O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06388 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30860 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58948 [Term] id: CHEBI:49099 name: methyl(phenyl)malonic acid def: "An aryl(methyl)malonic acid that has formula C10H10O4." [] synonym: "methyl(phenyl)propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XIWBCMGFBNMOMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1961064 "Beilstein Registry Number" is_a: CHEBI:15849 [Term] id: CHEBI:6047 name: isoprothiolane def: "A malonate ester that has formula C12H18O4S2." [] synonym: "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate" EXACT IUPAC_NAME [IUPAC:] synonym: "di-isopropyl 1,3-dithiolane-2-ylidenemalonate" RELATED [NIST Chemistry WebBook:] synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" RELATED [NIST Chemistry WebBook:] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" RELATED [ChemIDplus:] synonym: "Isoprothiolane" EXACT [KEGG COMPOUND:] synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" RELATED [IUPAC:] synonym: "C12H18O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHLMYOGRXOCSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11111 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50512-35-1 "CAS Registry Number" xref: ChemIDplus:50512-35-1 "CAS Registry Number" xref: ChEMBL:147984 "ChEMBL COMPOUND" xref: KEGG COMPOUND:50512-35-1 "CAS Registry Number" xref: ChemIDplus:2128528 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:38079 relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:38083 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:24852 is_a: CHEBI:39192 [Term] id: CHEBI:6048 name: isoprothiolane sulfoxide def: "A sulfoxide that has formula C12H18O5S2." [] synonym: "Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide" RELATED [KEGG COMPOUND:] synonym: "Isoprothiolane sulfoxide" EXACT [KEGG COMPOUND:] synonym: "di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate" RELATED [IUPAC:] synonym: "diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate" RELATED [ChEBI:] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide" RELATED [ChemIDplus:] synonym: "C12H18O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFQQZUBSEINSSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11112 "KEGG COMPOUND" xref: Beilstein:4321780 "Beilstein Registry Number" xref: KEGG COMPOUND:52303-69-2 "CAS Registry Number" xref: ChemIDplus:52303-69-2 "CAS Registry Number" is_a: CHEBI:35813 relationship: has_functional_parent CHEBI:6047 [Term] id: CHEBI:38083 name: malonate ester def: "An ester of malonic acid; any compound containing a malonate ester skeleton." [] synonym: "malonates" RELATED [ChEBI:] synonym: "malonate" RELATED [ChEBI:] synonym: "malonate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:59734 name: tosylmalonate ester def: "A malonate ester containing a tosylate (toluene-p-sulfonate) group." [] synonym: "tosylmalonate esters" RELATED [ChEBI:] synonym: "p-tolylsulfonylmalonates" RELATED [ChEBI:] synonym: "p-tolylsulfonylmalonate esters" RELATED [ChEBI:] synonym: "tosylmalonate" RELATED [ChEBI:] synonym: "tosylmalonates" RELATED [ChEBI:] synonym: "toluene-p-sulfonylmalonate esters" RELATED [ChEBI:] synonym: "toluene-p-sulfonylmalonate" RELATED [ChEBI:] synonym: "toluene-p-sulfonylmalonates" RELATED [ChEBI:] synonym: "p-tolylsulfonylmalonate" RELATED [ChEBI:] synonym: "toluene-p-sulfonylmalonate ester" RELATED [ChEBI:] synonym: "p-tolylsulfonylmalonate ester" RELATED [ChEBI:] is_a: CHEBI:38083 [Term] id: CHEBI:59736 name: trans-cinnamyl methyl 2-tosylmalonate def: "A tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl." [] synonym: "(E)-cinnamyl methyl tosylmalonate" RELATED [ChEBI:] synonym: "methyl (2E)-3-phenylprop-2-en-1-yl [(4-methylphenyl)sulfonyl]propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2E)-3-phenylprop-2-en-1-yl (4-methylbenzenesulfonyl)propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-cinnamyl methyl 2-tosylmalonate" RELATED [ChEBI:] synonym: "C20H20O6S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(C(=O)OC\\C=C\\c1ccccc1)S(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=IOZRSGUDLCETGJ-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10019070 "Beilstein Registry Number" xref: CiteXplore:19030584 "PubMed citation" is_a: CHEBI:59734 [Term] id: CHEBI:49049 name: 3-oxo-3-ureidopropanoic acid alt_id: CHEBI:49047 alt_id: CHEBI:49048 def: "The ureido derivative of malonic acid." [] synonym: "3-Oxo-3-ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "Malonuric acid" RELATED [KEGG COMPOUND:] synonym: "3-(carbamoylamino)-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCUUMUFWVSUBOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7525991 "Beilstein Registry Number" xref: KEGG COMPOUND:C15607 "KEGG COMPOUND" is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:58775 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:30832 name: adipic acid alt_id: CHEBI:22268 alt_id: CHEBI:2489 def: "An alpha,omega-dicarboxylic acid that has formula C6H10O4." [] synonym: "hexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-butanedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "adipinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Adipinsaeure" RELATED [ChEBI:] synonym: "1,6-hexanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "adipic acid" EXACT [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01170048 "LIPID MAPS instance" xref: ChEMBL:285197 "ChEMBL COMPOUND" xref: Gmelin:3166 "Gmelin Registry Number" xref: ChemIDplus:124-04-9 "CAS Registry Number" xref: Beilstein:1209788 "Beilstein Registry Number" xref: NIST Chemistry WebBook:124-04-9 "CAS Registry Number" xref: KEGG COMPOUND:124-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C06104 "KEGG COMPOUND" is_a: CHEBI:28383 relationship: is_conjugate_acid_of CHEBI:30833 [Term] id: CHEBI:17023 name: 2-hydroxyadipic acid alt_id: CHEBI:19627 alt_id: CHEBI:11590 alt_id: CHEBI:1145 def: "An adipic acid derivative having a 2-hydroxy substituent." [] synonym: "2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyhexanedioic acid" RELATED [ChemIDplus:] synonym: "2-hydroxyadipic acid" EXACT [UniProt:] synonym: "2-Hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01170049 "LIPID MAPS instance" xref: ChemIDplus:18294-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C02360 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:50263 relationship: is_conjugate_acid_of CHEBI:57987 [Term] id: CHEBI:55541 name: (R)-2-hydroxyadipic acid def: "An adipic acid derivative having a (2R)-hydroxy substituent." [] synonym: "(2R)-2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11180761 "Beilstein Registry Number" is_a: CHEBI:17023 relationship: is_conjugate_acid_of CHEBI:55543 [Term] id: CHEBI:9300 name: suberic acid def: "An alpha,omega-dicarboxylic acid that has formula C8H14O4." [] synonym: "octanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cork acid" RELATED [KEGG COMPOUND:] synonym: "hexamethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "1,8-Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Korksaeure" RELATED [ChEBI:] synonym: "1,6-dicarboxyhexane" RELATED [NIST Chemistry WebBook:] synonym: "Suberinsaeure" RELATED [ChEBI:] synonym: "octane-1,8-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,6-Hexanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Oktandisaeure" RELATED [ChEBI:] synonym: "Suberic acid" EXACT [KEGG COMPOUND:] synonym: "C8H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:505-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C08278 "KEGG COMPOUND" xref: ChEMBL:744030 "ChEMBL COMPOUND" xref: KEGG COMPOUND:505-48-6 "CAS Registry Number" xref: ChemIDplus:505-48-6 "CAS Registry Number" xref: Beilstein:1210161 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01170001 "LIPID MAPS instance" is_a: CHEBI:28383 [Term] id: CHEBI:48131 name: azelaic acid alt_id: CHEBI:40912 alt_id: CHEBI:2949 def: "An alpha,omega-dicarboxylic acid that has formula C9H16O4." [] synonym: "Azelex" RELATED BRAND_NAME [DrugBank:] synonym: "Skinoren" RELATED BRAND_NAME [DrugBank:] synonym: "Finacea" RELATED BRAND_NAME [DrugBank:] synonym: "AZELAIC ACID" EXACT [PDBeChem:] synonym: "1,7-dicarboxyheptane" RELATED [NIST Chemistry WebBook:] synonym: "n-nonanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide azelaique" RELATED [ChemIDplus:] synonym: "acidum azelaicum" RELATED [ChemIDplus:] synonym: "nonanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "anchoic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,9-nonanedioic acid" RELATED [ChemIDplus:] synonym: "Azelaic acid" EXACT [KEGG COMPOUND:] synonym: "Azelainsaeure" RELATED [ChEBI:] synonym: "Nonandisaeure" RELATED [ChEBI:] synonym: "lepargylic acid" RELATED [ChemIDplus:] synonym: "1,7-Heptanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Nonanedioic acid" RELATED [KEGG COMPOUND:] synonym: "C9H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00548 "DrugBank" xref: LIPID MAPS:LMFA01170054 "LIPID MAPS instance" xref: ChEMBL:330691 "ChEMBL COMPOUND" xref: Wikipedia:Azelaic_Acid "Wikipedia" xref: KEGG DRUG:D03034 "KEGG DRUG" xref: PDBeChem:AZ1 "PDBeChem" xref: KEGG COMPOUND:C08261 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-99-9 "CAS Registry Number" xref: ChemIDplus:123-99-9 "CAS Registry Number" xref: ChemIDplus:1101094 "Beilstein Registry Number" xref: Gmelin:261342 "Gmelin Registry Number" xref: KEGG COMPOUND:123-99-9 "CAS Registry Number" relationship: has_role CHEBI:33282 is_a: CHEBI:28383 [Term] id: CHEBI:4676 name: dodecanedioic acid def: "An alpha,omega-dicarboxylic acid that has formula C12H22O4." [] synonym: "1,10-decanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "decamethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dodecanedioic acid" EXACT [KEGG COMPOUND:] synonym: "1,10-dicarboxydecane" RELATED [ChemIDplus:] synonym: "dodecanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,12-dodecanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:693-23-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01170009 "LIPID MAPS instance" xref: Beilstein:1782580 "Beilstein Registry Number" xref: ChemIDplus:693-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C02678 "KEGG COMPOUND" xref: KEGG COMPOUND:693-23-2 "CAS Registry Number" xref: Gmelin:261693 "Gmelin Registry Number" is_a: CHEBI:28383 [Term] id: CHEBI:17859 name: glutaric acid alt_id: CHEBI:5434 alt_id: CHEBI:43097 alt_id: CHEBI:24330 def: "An alpha,omega-dicarboxylic acid that has formula C5H8O4." [] synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-pentanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Glutarsaeure" RELATED [ChEBI:] synonym: "1,3-Propanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Pentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Glutaric acid" EXACT [KEGG COMPOUND:] synonym: "GLUTARIC ACID" EXACT [PDBeChem:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26809 "Gmelin Registry Number" xref: Beilstein:1209725 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01170046 "LIPID MAPS instance" xref: ChEMBL:744034 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:110-94-1 "CAS Registry Number" xref: ChemIDplus:110-94-1 "CAS Registry Number" xref: KEGG COMPOUND:110-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C00489 "KEGG COMPOUND" xref: PDBeChem:GUA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:35907 is_a: CHEBI:28383 [Term] id: CHEBI:17084 name: 2-hydroxyglutaric acid alt_id: CHEBI:1160 def: "A 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group." [] synonym: "2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyglutaric acid" EXACT [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2889-31-8 "CAS Registry Number" xref: Reaxys:1723805 "Reaxys Registry Number" xref: Beilstein:1723805 "Beilstein Registry Number" xref: MetaCyc:2-HYDROXYGLUTARIC_ACID "MetaCyc" xref: KEGG COMPOUND:C02630 "KEGG COMPOUND" xref: KEGG COMPOUND:2889-31-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:36149 is_a: CHEBI:50263 [Term] id: CHEBI:32796 name: (R)-2-hydroxyglutaric acid alt_id: CHEBI:18651 alt_id: CHEBI:339 alt_id: CHEBI:310 def: "A 2-hydroxyglutaric acid that has formula C5H8O5." [] synonym: "(2R)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723806 "Reaxys Registry Number" xref: MetaCyc:R-2-HYDROXYGLUTARATE "MetaCyc" xref: Beilstein:1723806 "Beilstein Registry Number" xref: KEGG COMPOUND:C02911 "KEGG COMPOUND" xref: KEGG COMPOUND:C01087 "KEGG COMPOUND" is_a: CHEBI:17084 relationship: is_enantiomer_of CHEBI:32797 [Term] id: CHEBI:32797 name: (S)-2-hydroxyglutaric acid alt_id: CHEBI:18739 alt_id: CHEBI:380 def: "A 2-hydroxyglutaric acid that has formula C5H8O5." [] synonym: "(2S)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1218919 "Gmelin Registry Number" xref: Reaxys:1723807 "Reaxys Registry Number" xref: ChEMBL:1138222 "ChEMBL COMPOUND" xref: MetaCyc:CPD-381 "MetaCyc" xref: Beilstein:1723807 "Beilstein Registry Number" xref: KEGG COMPOUND:13095-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C03196 "KEGG COMPOUND" is_a: CHEBI:17084 relationship: is_enantiomer_of CHEBI:32796 [Term] id: CHEBI:17207 name: 2-methylideneglutaric acid alt_id: CHEBI:1205 alt_id: CHEBI:11621 alt_id: CHEBI:19699 def: "A dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position." [] synonym: "2-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyleneglutarate" RELATED [KEGG COMPOUND:] synonym: "2-methylideneglutaric acid" EXACT [UniProt:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNNYYIZGGDCHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:58056 is_a: CHEBI:35692 [Term] id: CHEBI:16831 name: 3-hydroxy-3-methylglutaric acid alt_id: CHEBI:18746 alt_id: CHEBI:391 alt_id: CHEBI:1524 alt_id: CHEBI:11044 alt_id: CHEBI:20043 alt_id: CHEBI:43804 def: "A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group." [] synonym: "meglutol" RELATED [ChemIDplus:] synonym: "beta-hydroxy-beta-methylglutaric acid" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxy-3-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Meglutol" RELATED [KEGG COMPOUND:] synonym: "Meglutol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methylpentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Hydroxy-beta-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "Dicrotalic acid" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" RELATED [PDBeChem:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1769194 "Reaxys Registry Number" xref: ChemIDplus:503-49-1 "CAS Registry Number" xref: Beilstein:1769194 "Beilstein Registry Number" xref: ChEMBL:174669 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04032 "KEGG COMPOUND" xref: KEGG COMPOUND:C03761 "KEGG COMPOUND" xref: KEGG COMPOUND:503-49-1 "CAS Registry Number" xref: PDBeChem:MAH "PDBeChem" relationship: is_conjugate_acid_of CHEBI:30920 relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:35692 is_a: CHEBI:61355 is_a: CHEBI:26878 [Term] id: CHEBI:47236 name: (2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy\}propyl)pentanedioate relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:49075 name: 2-formylglutaric acid def: "The 2-formyl derivative of glutaric acid." [] synonym: "2-Formylglutarate" RELATED [KEGG COMPOUND:] synonym: "2-formylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUKFRCHLYPKSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16159 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:58776 is_a: CHEBI:35692 [Term] id: CHEBI:49077 name: 2-hydroxymethylglutaric acid def: "The 2-hydroxymethyl derivative of glutaric acid." [] synonym: "2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OCC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:58777 is_a: CHEBI:35692 [Term] id: CHEBI:49076 name: (S)-2-hydroxymethylglutaric acid def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." [] synonym: "(S)-2-(Hydroxymethyl)glutarate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16390 "KEGG COMPOUND" is_a: CHEBI:49077 relationship: is_enantiomer_of CHEBI:49078 [Term] id: CHEBI:49078 name: (R)-2-hydroxymethylglutaric acid def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." [] synonym: "(2R)-2-(hydroxymethyl)pentanedioic acid" RELATED [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49077 relationship: is_enantiomer_of CHEBI:49076 [Term] id: CHEBI:28791 name: isoglutamic acid alt_id: CHEBI:24896 alt_id: CHEBI:6018 def: "A 1,5-dicarboxylic acid compound having a 3-amino substituent." [] synonym: "3-Aminoglutarate" RELATED [ChemIDplus:] synonym: "beta-Glutamic acid" RELATED [ChemIDplus:] synonym: "beta-Aminoglutaric acid" RELATED [ChemIDplus:] synonym: "3-Aminoglutaric acid" RELATED [ChemIDplus:] synonym: "3-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoglutamate" RELATED [KEGG COMPOUND:] synonym: "3-Aminopentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Isoglutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJIPMIXTXKYLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1948-48-7 "CAS Registry Number" xref: Beilstein:1765430 "Beilstein Registry Number" xref: KEGG COMPOUND:C05574 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:15741 name: succinic acid alt_id: CHEBI:45639 alt_id: CHEBI:22943 alt_id: CHEBI:9304 alt_id: CHEBI:26807 def: "An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group." [] synonym: "Butandisaeure" RELATED [ChemIDplus:] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "asuccin" RELATED [NIST Chemistry WebBook:] synonym: "E363" RELATED [ChEBI:] synonym: "Bernsteinsaeure" RELATED [ChEBI:] synonym: "acide butanedioique" RELATED [ChEBI:] synonym: "acidum succinicum" RELATED [ChemIDplus:] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC:] synonym: "spirit of amber" RELATED [ChEBI:] synonym: "Dihydrofumaric acid" RELATED [HMDB:] synonym: "acide succinique" RELATED [ChEBI:] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amber acid" RELATED [NIST Chemistry WebBook:] synonym: "SUCCINIC ACID" EXACT [PDBeChem:] synonym: "Succinic acid" EXACT [KEGG COMPOUND:] synonym: "Ethylenesuccinic acid" RELATED [KEGG COMPOUND:] synonym: "Butanedionic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:SUC "MetaCyc" xref: Beilstein:1754069 "Beilstein Registry Number" xref: Reaxys:1754069 "Reaxys Registry Number" xref: ChemIDplus:110-15-6 "CAS Registry Number" xref: NIST Chemistry WebBook:110-15-6 "CAS Registry Number" xref: ChEMBL:116740 "ChEMBL COMPOUND" xref: DrugBank:DB00139 "DrugBank" xref: LIPID MAPS:LMFA01170043 "LIPID MAPS instance" xref: HMDB:HMDB00254 "HMDB" xref: Wikipedia:Succinic_acid "Wikipedia" xref: Gmelin:2785 "Gmelin Registry Number" xref: PDBeChem:SIN "PDBeChem" xref: KEGG COMPOUND:C00042 "KEGG COMPOUND" xref: KEGG COMPOUND:110-15-6 "CAS Registry Number" is_a: CHEBI:28383 relationship: is_conjugate_acid_of CHEBI:30779 relationship: has_role CHEBI:50733 [Term] id: CHEBI:16216 name: 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid alt_id: CHEBI:19412 alt_id: CHEBI:972 alt_id: CHEBI:11475 alt_id: CHEBI:11472 def: "A dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group." [] synonym: "2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate" RELATED [KEGG COMPOUND:] synonym: "C8H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC=C(C(CO)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=BHXUWJPOOLFBAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04690 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:19418 is_a: CHEBI:35692 is_a: CHEBI:15734 is_a: CHEBI:61355 [Term] id: CHEBI:16253 name: 2-(acetamidomethylidene)succinic acid alt_id: CHEBI:970 alt_id: CHEBI:19413 alt_id: CHEBI:11473 def: "A dicarboxylic acid that has formula C7H9NO5." [] synonym: "2-(acetamidomethylidene)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "2-(acetamidomethylene)succinic acid" RELATED [UniProt:] synonym: "C7H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N\\C=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBSBMPDIRRVGP-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01215 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57698 is_a: CHEBI:35692 [Term] id: CHEBI:16093 name: 2-methylene-3-methylsuccinic acid alt_id: CHEBI:14601 alt_id: CHEBI:6878 alt_id: CHEBI:19698 alt_id: CHEBI:11620 def: "A dicarboxylic acid that has formula C6H8O4." [] synonym: "2-methyl-3-methylidenebutanedoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylitaconate" RELATED [KEGG COMPOUND:] synonym: "2-Methylene-3-methylsuccinate" RELATED [KEGG COMPOUND:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHMLDRUVYBGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02295 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57637 is_a: CHEBI:35692 [Term] id: CHEBI:16054 name: 2-benzylsuccinic acid alt_id: CHEBI:22751 alt_id: CHEBI:13891 alt_id: CHEBI:3059 def: "A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent." [] synonym: "beta-carboxybenzenebutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(phenylmethyl)butanedioic acid" RELATED [ChemIDplus:] synonym: "benzylsuccinic acid" RELATED [ChemIDplus:] synonym: "2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-benzylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-benzylsuccinic acid" EXACT [UniProt:] synonym: "D,L-Benzylsuccinic Acid" RELATED [KEGG COMPOUND:] synonym: "Benzylsuccinate" RELATED [KEGG COMPOUND:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:884-33-3 "CAS Registry Number" xref: Beilstein:1966188 "Beilstein Registry Number" xref: ChEMBL:349104 "ChEMBL COMPOUND" xref: ChemIDplus:884-33-3 "CAS Registry Number" xref: KEGG COMPOUND:884-33-3 "CAS Registry Number" xref: ChEBI:c0340 "UM-BBD compID" xref: KEGG COMPOUND:C09816 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57621 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58692 [Term] id: CHEBI:41241 name: (R)-2-benzylsuccinic acid alt_id: CHEBI:41240 alt_id: CHEBI:10969 def: "The (R)-enantiomer of 2-benzylsuccinic acid." [] synonym: "L-BENZYLSUCCINIC ACID" RELATED [PDBeChem:] synonym: "(2R)-2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-benzylsuccinic acid" RELATED [IUPAC:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:532477 "ChEMBL COMPOUND" xref: PDBeChem:BZS "PDBeChem" xref: Beilstein:3203120 "Beilstein Registry Number" is_a: CHEBI:16054 [Term] id: CHEBI:17040 name: (carboxymethoxy)succinic acid alt_id: CHEBI:23032 alt_id: CHEBI:13946 alt_id: CHEBI:3409 def: "The carboxymethoxy derivative of succinic acid." [] synonym: "2-(carboxymethoxy)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(carboxymethoxy)succinic acid" EXACT [UniProt:] synonym: "(Carboxymethoxy) succinic acid" RELATED [KEGG COMPOUND:] synonym: "Carboxymethyloxysuccinate" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CIOXZGOUEYHNBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03600 "KEGG COMPOUND" xref: KEGG COMPOUND:38945-27-6 "CAS Registry Number" is_a: CHEBI:27093 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57992 [Term] id: CHEBI:16879 name: diethyl 2-methyl-3-oxosuccinate alt_id: CHEBI:23709 alt_id: CHEBI:4523 alt_id: CHEBI:14141 def: "An alpha-ketoester that has formula C9H14O5." [] synonym: "Ethyl alpha-ethoxalylpropionate" RELATED [ChemIDplus:] synonym: "Diethyl 3-methyl-2-oxosuccinate" RELATED [ChemIDplus:] synonym: "diethyl 2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl methyloxobutanedioate" RELATED [ChemIDplus:] synonym: "Diethyl 2-methyloxosuccinate" RELATED [ChemIDplus:] synonym: "Diethyl 2-methyl-3-oxosuccinate" EXACT [KEGG COMPOUND:] synonym: "Diethyl oxalpropionate" RELATED [KEGG COMPOUND:] synonym: "C9H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)C(=O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OQOCQBJWOCRPQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:759-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C04067 "KEGG COMPOUND" is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:51848 is_a: CHEBI:51849 [Term] id: CHEBI:23711 name: diethyl 2-methyl-3-hydroxysuccinate is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:17132 name: diethyl (2R,3R)-2-hydroxy-3-methylsuccinate alt_id: CHEBI:4521 alt_id: CHEBI:14140 alt_id: CHEBI:23707 def: "A diethyl 2-methyl-3-hydroxysuccinate that has formula C9H16O5." [] synonym: "diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" RELATED [KEGG COMPOUND:] synonym: "C9H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNVUFOXAXGOVFT-RNFRBKRXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5736901 "Beilstein Registry Number" xref: KEGG COMPOUND:C04586 "KEGG COMPOUND" is_a: CHEBI:23711 [Term] id: CHEBI:27853 name: diethyl (2S,3R)-2-methyl-3-hydroxysuccinate alt_id: CHEBI:4522 alt_id: CHEBI:23708 is_a: CHEBI:23711 [Term] id: CHEBI:30838 name: itaconic acid alt_id: CHEBI:24933 alt_id: CHEBI:6074 def: "A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group." [] synonym: "2-methylenesuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylidenebutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propene-1,2-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "methylenebutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "propylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Itaconic acid" EXACT [KEGG COMPOUND:] synonym: "Methylenesuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:97-65-4 "CAS Registry Number" xref: ChEMBL:351392 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:97-65-4 "CAS Registry Number" xref: Gmelin:240640 "Gmelin Registry Number" xref: Reaxys:1759501 "Reaxys Registry Number" xref: MetaCyc:ITACONATE "MetaCyc" xref: Beilstein:1759501 "Beilstein Registry Number" xref: KEGG COMPOUND:97-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C00490 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:17240 [Term] id: CHEBI:15900 name: trans-2,3-epoxysuccinic acid alt_id: CHEBI:10707 alt_id: CHEBI:27044 alt_id: CHEBI:12860 def: "The trans-2,3-epoxy derivative of succinic acid." [] synonym: "rel-(2R,3R)-oxirane-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-Epoxysuccinate" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-epoxysuccinate" RELATED [ChEBI:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1O[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCEMCPAKSGRHCN-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03548 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57558 is_a: CHEBI:32955 [Term] id: CHEBI:6650 name: malic acid def: "A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group." [] synonym: "DL-Malic acid" RELATED [HMDB:] synonym: "Malic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-hydroxysuccinic acid" RELATED [HMDB:] synonym: "E296" RELATED [ChEBI:] synonym: "Aepfelsaeure" RELATED [ChEBI:] synonym: "2-Hydroxysuccinic acid" RELATED [HMDB:] synonym: "2-Hydroxyethane-1,2-dicarboxylic acid" RELATED [HMDB:] synonym: "H2mal" RELATED [IUPAC:] synonym: "apple acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Gmelin:3325 "Gmelin Registry Number" xref: KEGG COMPOUND:C00711 "KEGG COMPOUND" xref: Beilstein:1723539 "Beilstein Registry Number" xref: CiteXplore:22411507 "PubMed citation" xref: MetaCyc:RS-Malate "MetaCyc" xref: ChemIDplus:6915-15-7 "CAS Registry Number" xref: HMDB:HMDB00744 "HMDB" xref: CiteXplore:17896933 "PubMed citation" xref: ChEMBL:979381 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number" xref: KEGG DRUG:D04843 "KEGG DRUG" xref: CiteXplore:15767321 "PubMed citation" xref: CiteXplore:19743855 "PubMed citation" xref: Reaxys:1723539 "Reaxys Registry Number" xref: Wikipedia:Malic_acid "Wikipedia" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:15595 is_a: CHEBI:50263 relationship: has_role CHEBI:64049 relationship: has_role CHEBI:26619 [Term] id: CHEBI:30796 name: (R)-malic acid alt_id: CHEBI:42060 alt_id: CHEBI:342 alt_id: CHEBI:18686 def: "An optically active form of malic acid having (R)-configuration." [] synonym: "(2R)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-malic acid" RELATED [ChEBI:] synonym: "(+)-D-malic acid" RELATED [ChEBI:] synonym: "2-HYDROXY-SUCCINIC ACID" RELATED [PDBeChem:] synonym: "(R)-2-hydroxybutanedioic acid" RELATED [ChEBI:] synonym: "D-Malic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:636-61-3 "CAS Registry Number" xref: ChEMBL:478556 "ChEMBL COMPOUND" xref: CiteXplore:13842473 "PubMed citation" xref: ChemIDplus:636-61-3 "CAS Registry Number" xref: Beilstein:1723540 "Beilstein Registry Number" xref: MetaCyc:CPD-660 "MetaCyc" xref: Reaxys:1723540 "Reaxys Registry Number" xref: CiteXplore:8620111 "PubMed citation" xref: PDBeChem:DMR "PDBeChem" xref: KEGG COMPOUND:636-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C00497 "KEGG COMPOUND" is_a: CHEBI:6650 relationship: is_conjugate_acid_of CHEBI:15588 relationship: is_enantiomer_of CHEBI:30797 [Term] id: CHEBI:30797 name: (S)-malic acid alt_id: CHEBI:18785 alt_id: CHEBI:423 def: "An optically active form of malic acid having (S)-configuration." [] synonym: "(S)-(-)-Hydroxysuccinic acid" RELATED [HMDB:] synonym: "S-2-Hydroxybutanedioic acid" RELATED [HMDB:] synonym: "(-)-L-malic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-malic acid" RELATED [ChEBI:] synonym: "L-Malic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "L-Apple acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:97-67-6 "CAS Registry Number" xref: ChemIDplus:97-67-6 "CAS Registry Number" xref: Beilstein:1723541 "Beilstein Registry Number" xref: HMDB:HMDB00156 "HMDB" xref: Reaxys:1723541 "Reaxys Registry Number" xref: MetaCyc:MAL "MetaCyc" xref: CiteXplore:22452826 "PubMed citation" xref: KEGG COMPOUND:C00149 "KEGG COMPOUND" xref: KEGG COMPOUND:97-67-6 "CAS Registry Number" is_a: CHEBI:6650 relationship: is_conjugate_acid_of CHEBI:15589 relationship: is_enantiomer_of CHEBI:30796 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64882 name: (S)-malyl N-acetyl-alpha-D-glucosaminide def: "An N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent." [] synonym: "GlcNAc-Mal" RELATED [MetaCyc:] synonym: "(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]succinic acid" RELATED [IUPAC:] synonym: "malyl-N-acetyl-D-glucosamine" RELATED [MetaCyc:] synonym: "alpha-D-GlcNAc-L-Mal" RELATED [ChEBI:] synonym: "(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19NO10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COBMRTSHZAUOCY-BVKYVCSXSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD8J2-1 "MetaCyc" relationship: has_functional_parent CHEBI:30797 relationship: is_conjugate_acid_of CHEBI:64870 is_a: CHEBI:27425 [Term] id: CHEBI:64888 name: (S)-malyl alpha-D-glucosaminide def: "A D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre." [] synonym: "alpha-D-GlcN-L-Mal" RELATED [ChEBI:] synonym: "GlcN-Mal" RELATED [MetaCyc:] synonym: "malyl-D-glucosamine" RELATED [MetaCyc:] synonym: "C10H17NO9" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSUVSNIIHLGAX-NKQVSKEESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD8J2-2 "MetaCyc" xref: Reaxys:21732761 "Reaxys Registry Number" is_a: CHEBI:35373 relationship: has_functional_parent CHEBI:30797 [Term] id: CHEBI:36188 name: malate ester is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:6650 [Term] id: CHEBI:15584 name: citramalic acid alt_id: CHEBI:3725 alt_id: CHEBI:23319 def: "A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group." [] synonym: "2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylbutanedioic acid" RELATED [ChEBI:] synonym: "(+-)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxypyrotartaric acid" RELATED [ChEBI:] synonym: "2-methylmalic acid" RELATED [ChEBI:] synonym: "citramalic acids" RELATED [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723817 "Reaxys Registry Number" xref: ChemIDplus:2306-22-1 "CAS Registry Number" xref: KEGG COMPOUND:2306-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C00815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:13997 is_a: CHEBI:50263 is_a: CHEBI:61355 [Term] id: CHEBI:15586 name: D-citramalic acid alt_id: CHEBI:315 alt_id: CHEBI:18563 def: "A citramalic acid that has formula C5H8O5." [] synonym: "(2R)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(3R)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "D-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "(3R)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02612 "KEGG COMPOUND" is_a: CHEBI:15584 relationship: is_conjugate_acid_of CHEBI:30934 [Term] id: CHEBI:29003 name: L-citramalic acid alt_id: CHEBI:18570 alt_id: CHEBI:415 alt_id: CHEBI:385 alt_id: CHEBI:18776 def: "A citramalic acid that has formula C5H8O5." [] synonym: "(2S)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "(S)-2-Hydroxy-2-methylsuccinic acid" RELATED [KEGG COMPOUND:] synonym: "(3S)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(3S)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "L-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "(S)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "S-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "S-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08645 "KEGG COMPOUND" xref: KEGG COMPOUND:6236-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" is_a: CHEBI:15584 relationship: is_conjugate_base_of CHEBI:30936 [Term] id: CHEBI:15590 name: 2,3-dimethylmalic acid alt_id: CHEBI:11430 alt_id: CHEBI:889 alt_id: CHEBI:19323 def: "A 2-hydroxydicarboxylic acid that has formula C6H10O5." [] synonym: "2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethylmalic acid" EXACT [UniProt:] synonym: "2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:50263 [Term] id: CHEBI:15582 name: (2R,3S)-2,3-dimethylmalic acid alt_id: CHEBI:183 alt_id: CHEBI:18543 alt_id: CHEBI:10857 def: "The (2R,3S)-diastereomer of 2,3-dimethylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dimethylmalic acid" EXACT [UniProt:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-AWFVSMACSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03652 "KEGG COMPOUND" is_a: CHEBI:15590 relationship: is_conjugate_acid_of CHEBI:57422 [Term] id: CHEBI:15587 name: (R)-3,3-dimethylmalic acid alt_id: CHEBI:10978 alt_id: CHEBI:18658 alt_id: CHEBI:317 def: "The (R)-enantiomer of 3,3-dimethylmalic acid." [] synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,3-dimethylmalic acid" EXACT [UniProt:] synonym: "(R)-3,3-dimethylmalate" RELATED [ChEBI:] synonym: "(R)-3,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAIICDEQGEQBK-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01088 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57424 is_a: CHEBI:50263 [Term] id: CHEBI:25312 name: 3-methylmalic acid def: "A dicarboxylic acid that has formula C5H8O5." [] synonym: "2-hydroxy-3-methylsuccinic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylmalate" RELATED [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1773280 "Beilstein Registry Number" xref: ChemIDplus:608-41-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 [Term] id: CHEBI:23948 name: erythro-3-methylmalic acid synonym: "rel-(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:5731961 "Beilstein Registry Number" is_a: CHEBI:25312 [Term] id: CHEBI:27394 name: D-erythro-3-methylmalic acid alt_id: CHEBI:4271 alt_id: CHEBI:20924 def: "An erythro-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-3-methylmalic acid" RELATED [UniProt:] synonym: "D-erythro-3-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-STHAYSLISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:478557 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06032 "KEGG COMPOUND" xref: Beilstein:2413502 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:50787 relationship: is_conjugate_acid_of CHEBI:58511 is_a: CHEBI:23948 [Term] id: CHEBI:50787 name: L-erythro-3-methylmalic acid def: "An erythro-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2S,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4664208 "Beilstein Registry Number" is_a: CHEBI:23948 relationship: is_enantiomer_of CHEBI:27394 [Term] id: CHEBI:26982 name: threo-3-methylmalic acid synonym: "rel-(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:5731960 "Beilstein Registry Number" is_a: CHEBI:25312 [Term] id: CHEBI:27736 name: D-threo-3-methylmalic acid alt_id: CHEBI:21104 alt_id: CHEBI:4281 def: "A threo-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-3-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5249624 "Beilstein Registry Number" xref: KEGG COMPOUND:C06031 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28456 is_a: CHEBI:26982 [Term] id: CHEBI:28456 name: L-threo-3-methylmalic acid alt_id: CHEBI:21400 alt_id: CHEBI:6335 def: "A threo-3-methylmalic acid that has (2S,3S)-configuration." [] synonym: "(2S,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2413501 "Reaxys Registry Number" xref: Beilstein:2413501 "Beilstein Registry Number" xref: KEGG COMPOUND:C06029 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27736 is_a: CHEBI:26982 [Term] id: CHEBI:28635 name: 2-isopropylmalic acid alt_id: CHEBI:11580 alt_id: CHEBI:11763 alt_id: CHEBI:19667 def: "A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group." [] synonym: "3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "alpha-isopropylmalic acid" RELATED [ChEBI:] synonym: "alpha-isopropylmalate" RELATED [ChemIDplus:] synonym: "2-hydroxy-2-(1-methylethyl)butanedioic acid" RELATED [ChemIDplus:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1707897 "Reaxys Registry Number" xref: ChemIDplus:3237-44-3 "CAS Registry Number" xref: ChEBI:C02504 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:28107 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 is_a: CHEBI:61355 is_a: CHEBI:52618 [Term] id: CHEBI:35128 name: (2S)-2-isopropylmalic acid def: "A 2-isopropylmalic acid that has formula C7H12O5." [] synonym: "(2S)-2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:28635 relationship: is_conjugate_acid_of CHEBI:1178 [Term] id: CHEBI:15583 name: (R)-2-ethylmalic acid alt_id: CHEBI:10971 alt_id: CHEBI:18648 alt_id: CHEBI:308 def: "The (R)-enantiomer of 2-ethylmalic acid." [] synonym: "(2R)-2-ethyl-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-ethylmalic acid" EXACT [UniProt:] synonym: "(R)-2-ethylmalate" RELATED [ChEBI:] synonym: "(R)-2-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYGHRNLPUMVBU-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02488 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57423 is_a: CHEBI:50263 [Term] id: CHEBI:15591 name: 3-ethylmalic acid alt_id: CHEBI:11795 alt_id: CHEBI:1501 alt_id: CHEBI:20017 def: "The 2-hydroxy-3-ethyl derivative of succinic acid." [] synonym: "2-ethyl-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCRENBZZQKFGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:57425 is_a: CHEBI:50263 [Term] id: CHEBI:28652 name: 2-propylmalic acid alt_id: CHEBI:19770 alt_id: CHEBI:1270 alt_id: CHEBI:19771 def: "A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group." [] synonym: "2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-propylsuccinic acid" RELATED [ChEBI:] synonym: "2-Propylmalic acid" EXACT [KEGG COMPOUND:] synonym: "Malic acid, 2-propyl-" RELATED [KEGG COMPOUND:] synonym: "2-Propylmalate" RELATED [KEGG COMPOUND:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=KLURIVUFKOVPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1779871 "Reaxys Registry Number" xref: KEGG COMPOUND:C05994 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 is_a: CHEBI:61355 is_a: CHEBI:52618 [Term] id: CHEBI:27567 name: (R)-2-propylmalic acid alt_id: CHEBI:307 alt_id: CHEBI:18647 def: "A 2-propylmalic acid that has formula C7H12O5." [] synonym: "(2R)-2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-(n-Propyl)-malate" RELATED [KEGG COMPOUND:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLURIVUFKOVPER-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03328 "KEGG COMPOUND" is_a: CHEBI:28652 [Term] id: CHEBI:30850 name: 3-propylmalic acid alt_id: CHEBI:1663 alt_id: CHEBI:20197 def: "A dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group." [] synonym: "2-hydroxy-3-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-propylmalic acid" EXACT [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLHYFQEDPGSHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02123 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 is_a: CHEBI:52618 is_a: CHEBI:61355 relationship: is_conjugate_acid_of CHEBI:15594 [Term] id: CHEBI:35114 name: 3-isopropylmalic acid def: "A 2-hydroxydicarboxylic acid that has formula C7H12O5." [] synonym: "2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50263 relationship: is_conjugate_acid_of CHEBI:15592 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:43468 name: (2R,3S)-3-isopropylmalic acid alt_id: CHEBI:43465 alt_id: CHEBI:35122 def: "A 3-isopropylmalic acid that has formula C7H12O5." [] synonym: "2-D-threo-hydroxy-3-carboxyisocaproic acid" RELATED [ChEBI:] synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:478560 "ChEMBL COMPOUND" is_a: CHEBI:35114 relationship: is_conjugate_acid_of CHEBI:35121 [Term] id: CHEBI:4674 name: sodium docusate is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:38705 name: thiomalic acid def: "A dicarboxylic acid that has formula C4H6O4S." [] synonym: "mercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiomalic acid" RELATED [ChemIDplus:] synonym: "2-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "monomercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "thiomalic acid" EXACT [ChemIDplus:] synonym: "2-sulfanylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70-49-5 "CAS Registry Number" xref: ChemIDplus:1099858 "Beilstein Registry Number" xref: NIST Chemistry WebBook:70-49-5 "CAS Registry Number" xref: Gmelin:218084 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:38708 [Term] id: CHEBI:38719 name: (R)-thiomalic acid def: "A thiomalic acid that has formula C4H6O4S." [] synonym: "(2R)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1828749 "Gmelin Registry Number" xref: Beilstein:1723545 "Beilstein Registry Number" is_a: CHEBI:38705 relationship: is_enantiomer_of CHEBI:38720 [Term] id: CHEBI:38720 name: (S)-thiomalic acid def: "A thiomalic acid that has formula C4H6O4S." [] synonym: "(2S)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1828750 "Gmelin Registry Number" xref: Beilstein:1723546 "Beilstein Registry Number" xref: ChEMBL:1220709 "ChEMBL COMPOUND" is_a: CHEBI:38705 relationship: is_enantiomer_of CHEBI:38719 [Term] id: CHEBI:38722 name: aurothiomalic acid def: "A gold coordination entity that has formula C4H5AuO4S." [] synonym: "gold(1+) 1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptobutanedioic acid, monogold(1+) salt" RELATED [ChemIDplus:] synonym: "aurothiomalate" RELATED [ChemIDplus:] synonym: "(1,2-dicarboxyethylthio)gold" RELATED [ChEBI:] synonym: "1,2-dicarboxyethanethiolatogold(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(S[Au])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHSMFDIQHVMCY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4030297 "Beilstein Registry Number" xref: Gmelin:1043252 "Gmelin Registry Number" xref: Gmelin:1288314 "Gmelin Registry Number" xref: ChemIDplus:4846-27-9 "CAS Registry Number" xref: ChEMBL:213247 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:38705 is_a: CHEBI:33971 [Term] id: CHEBI:38727 name: (S)-aurothiomalic acid def: "An aurothiomalic acid that has formula C4H5AuO4S." [] synonym: "(1S)-1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(1,2-DICARBOXYETHYLTHIO)GOLD" RELATED [PDBeChem:] synonym: "gold(1+) (1S)-1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](S[Au])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/t2-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHSMFDIQHVMCY-DKWTVANSSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:MYQ "PDBeChem" is_a: CHEBI:38722 [Term] id: CHEBI:36181 name: succinate ester is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:36595 name: succinic anhydride def: "A tetrahydrofurandione that has formula C4H4O3." [] synonym: "oxolane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrofuran-2,5-dione" RELATED [IUPAC:] synonym: "succinyl oxide" RELATED [ChemIDplus:] synonym: "Bernsteinsaeureanhydrid" RELATED [ChEBI:] synonym: "2,5-diketotetrahydrofuran" RELATED [ChemIDplus:] synonym: "succinic acid anhydride" RELATED [ChemIDplus:] synonym: "butanedioic anhydride" RELATED [ChemIDplus:] synonym: "tetrahydro-2,5-dioxofuran" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-2,5-furandione" RELATED [ChemIDplus:] synonym: "dihydro-2,5-furandione" RELATED [NIST Chemistry WebBook:] synonym: "succinyl anhydride" RELATED [ChemIDplus:] synonym: "2,5-dioxotetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "succinic anhydride" EXACT [ChemIDplus:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-30-5 "CAS Registry Number" xref: NIST Chemistry WebBook:108-30-5 "CAS Registry Number" xref: Gmelin:26581 "Gmelin Registry Number" xref: ChEMBL:894048 "ChEMBL COMPOUND" xref: Beilstein:108441 "Beilstein Registry Number" is_a: CHEBI:36609 is_a: CHEBI:47022 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:50793 name: 2-methyl-3-oxosuccinic acid def: "An alpha,omega-dicarboxylic acid that has formula C5H6O5." [] synonym: "3-carboxy-2-oxobutanoic acid" RELATED [UniProt:] synonym: "2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4966598 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:28383 relationship: is_conjugate_acid_of CHEBI:58851 [Term] id: CHEBI:6885 name: (S)-2-methyl-3-oxosuccinic acid def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." [] synonym: "Methyloxaloacetate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06030 "KEGG COMPOUND" is_a: CHEBI:50793 relationship: is_enantiomer_of CHEBI:50794 [Term] id: CHEBI:50794 name: (R)-2-methyl-3-oxosuccinic acid def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." [] synonym: "(2R)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50793 relationship: is_enantiomer_of CHEBI:6885 [Term] id: CHEBI:52978 name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid def: "A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(O)C(C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFUPBIBIDVFELV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:52960 [Term] id: CHEBI:62112 name: 11-deoxycorticosterone-21-hemisuccinate def: "A dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone." [] synonym: "4-[(3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycorticosterone-21-hemisuccinate" RELATED [ChEBI:] synonym: "21-hydroxyprogesterone 21-(hydrogen succinate)" RELATED [ChEBI:] synonym: "21-hydroxyprogesterone 21-hemisuccinate" RELATED [ChEBI:] synonym: "P4-21-HS" RELATED [ChEBI:] synonym: "4-(progesteron-21-yloxy)-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)" RELATED [ChemIDplus:] synonym: "succinic acid mono-(3,20-dioxo-pregn-4-en-21-yl ester)" RELATED [ChEBI:] synonym: "C25H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYWICJWKZPXJSA-PQWRYPMOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18791859 "PubMed citation" xref: ChemIDplus:10215-74-4 "CAS Registry Number" xref: Reaxys:2513401 "Reaxys Registry Number" is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:16973 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:47880 [Term] id: CHEBI:45496 name: 11alpha-hydroxyprogesterone hemisuccinate def: "A steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone." [] synonym: "P4-11alpha-HS" RELATED [ChEBI:] synonym: "P4-11alpha-hemisuccinate" RELATED [ChEBI:] synonym: "progesterone 11-hemisuccinate" RELATED [ChemIDplus:] synonym: "11alpha-hemisuccinylprogesterone" RELATED [ChemIDplus:] synonym: "PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE" RELATED [PDBeChem:] synonym: "progesterone-11alpha-hemisuccinate" RELATED [ChEBI:] synonym: "11alpha-hydroxy-4-pregnene-3,20-dione-11-hemisuccinate" RELATED [ChemIDplus:] synonym: "11alpha-hydroxyprogesterone succinate" RELATED [ChEBI:] synonym: "4-{[(11alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBBNFGYRYNBDIH-DBGGZKJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18791859 "PubMed citation" xref: CiteXplore:3254631 "PubMed citation" xref: CiteXplore:2428138 "PubMed citation" xref: DrugBank:DB08547 "DrugBank" xref: ChemIDplus:62624-72-0 "CAS Registry Number" xref: CiteXplore:7057905 "PubMed citation" xref: Reaxys:5160438 "Reaxys Registry Number" xref: CiteXplore:725976 "PubMed citation" xref: PDBeChem:SIH "PDBeChem" xref: CiteXplore:1908822 "PubMed citation" xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:36885 is_a: CHEBI:36244 is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:15741 relationship: has_functional_parent CHEBI:16076 is_a: CHEBI:47909 [Term] id: CHEBI:62116 name: 6beta-hydroxyprogesterone hemisuccinate def: "A dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone." [] synonym: "progesterone 6-hemisuccinate" RELATED [ChemIDplus:] synonym: "(6beta)-6-(3-carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "6beta-hydroxyprogesterone 6-(hydrogen succinate)" RELATED [ChEBI:] synonym: "4-{[(6beta)-3,20-dioxopregn-4-en-6-yl]oxy}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-hydroxyhemisuccinate-progesterone" RELATED [ChemIDplus:] synonym: "P4-6beta-HS" RELATED [ChEBI:] synonym: "C25H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYQJIYPYLWZOPR-BTGMICCMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7365845 "Reaxys Registry Number" xref: CiteXplore:18791859 "PubMed citation" xref: ChemIDplus:50909-93-8 "CAS Registry Number" is_a: CHEBI:36244 is_a: CHEBI:47909 is_a: CHEBI:36885 relationship: has_functional_parent CHEBI:62117 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:47880 [Term] id: CHEBI:16995 name: oxalic acid alt_id: CHEBI:7811 alt_id: CHEBI:44583 alt_id: CHEBI:25730 def: "The simplest dicarboxylic acid, comprising two connected carboxyl groups." [] synonym: "ethane-1,2-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2ox" RELATED [IUPAC:] synonym: "HOOCCOOH" RELATED [NIST Chemistry WebBook:] synonym: "Oxalsaeure" RELATED [ChEBI:] synonym: "Ethandisaeure" RELATED [ChEBI:] synonym: "Ethanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Oxalic acid" EXACT [KEGG COMPOUND:] synonym: "OXALIC ACID" EXACT [PDBeChem:] synonym: "C2H2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01170031 "LIPID MAPS instance" xref: Beilstein:385686 "Beilstein Registry Number" xref: NIST Chemistry WebBook:144-62-7 "CAS Registry Number" xref: ChemIDplus:144-62-7 "CAS Registry Number" xref: Gmelin:2208 "Gmelin Registry Number" xref: ChEMBL:347097 "ChEMBL COMPOUND" xref: KEGG COMPOUND:144-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C00209 "KEGG COMPOUND" xref: PDBeChem:OXD "PDBeChem" relationship: is_conjugate_acid_of CHEBI:46904 is_a: CHEBI:28383 [Term] id: CHEBI:16685 name: 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid alt_id: CHEBI:20524 alt_id: CHEBI:12088 alt_id: CHEBI:2016 def: "A dihydroxypyridine that has formula C10H7NO7." [] synonym: "5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C10H7NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATWKTZAAIUROID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04826 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16995 relationship: has_functional_parent CHEBI:28747 relationship: is_conjugate_acid_of CHEBI:57859 is_a: CHEBI:23793 [Term] id: CHEBI:30873 name: oxalooxy group synonym: "-O-CO-COOH" RELATED [ChEBI:] synonym: "HOOC-CO-O-" RELATED [IUPAC:] synonym: "(carboxycarbonyl)oxy" RELATED [IUPAC:] synonym: "oxalooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:16995 [Term] id: CHEBI:30870 name: oxalyl group synonym: "ethanedioyl" RELATED [IUPAC:] synonym: "-CO-CO-" RELATED [IUPAC:] synonym: "oxalyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxoethane-1,2-diyl" RELATED [IUPAC:] synonym: "C2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16995 is_a: CHEBI:24433 [Term] id: CHEBI:64013 name: octadecatetraenedioic acid def: "A C18 alpha,omega-dicarboxylic acid having four double bonds at unspecified positions in the chain." [] synonym: "octadecatetraenedioic acids" RELATED [ChEBI:] is_a: CHEBI:28383 is_a: CHEBI:61697 [Term] id: CHEBI:63980 name: 18-hydroxy-18-oxo-dinorleukotriene B4 def: "An octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18." [] synonym: "18-hydroxy-18-oxo-19,20-dinorleukotriene B4" RELATED [ChEBI:] synonym: "18-COOH dinor LTB4" RELATED [SUBMITTER:] synonym: "18-carboxy-dinorleukotriene B4" RELATED [ChEBI:] synonym: "18-Carboxy-19,20-dinorleukotriene B4" RELATED [ChemIDplus:] synonym: "18-carboxy dinor LTB4" RELATED [SUBMITTER:] synonym: "18-Cooh-19,20-ltb4" RELATED [ChemIDplus:] synonym: "(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWRIIHRGMKHPHN-USRRKILKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3007501 "PubMed citation" xref: Reaxys:8356778 "Reaxys Registry Number" xref: ChemIDplus:102674-12-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:15647 relationship: has_role CHEBI:25212 is_a: CHEBI:64013 [Term] id: CHEBI:44788 name: 2-succinylbenzoic acid alt_id: CHEBI:44787 alt_id: CHEBI:37026 def: "A dicarboxylic acid that has formula C11H10O5." [] synonym: "2-SUCCINYLBENZOATE" RELATED [PDBeChem:] synonym: "2-(3-carboxypropanoyl)benzoic acid" RELATED [PDBeChem:] synonym: "2-(3-carboxypropionyl)benzoic acid" RELATED [ChEBI:] synonym: "o-succinylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-(3-carboxypropanoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2'-carboxyphenyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "C11H10O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OSB "PDBeChem" xref: Beilstein:2696599 "Beilstein Registry Number" xref: ChemIDplus:27415-09-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:18325 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:35692 [Term] id: CHEBI:35013 name: thiodiacetic acid sulfoxide is_a: CHEBI:35813 is_a: CHEBI:35692 [Term] id: CHEBI:38156 name: avenic acid B def: "A dicarboxylic acid that has formula C8H15NO6." [] synonym: "N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine" RELATED [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVTYLIZWVFUUMH-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5016172 "Beilstein Registry Number" is_a: CHEBI:35692 [Term] id: CHEBI:35012 name: thiodiacetic acid def: "A dicarboxylic acid that has formula C4H6O4S." [] synonym: "2,2'-thiobisacetic acid" RELATED [ChemIDplus:] synonym: "dicarboxymethyl sulfide" RELATED [ChemIDplus:] synonym: "2,2'-thiodiethanoic acid" RELATED [ChemIDplus:] synonym: "(carboxymethylthio)acetic acid" RELATED [ChemIDplus:] synonym: "thiodi(acetic acid)" RELATED [ChemIDplus:] synonym: "2,2'-thiodiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiodiacetic acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14872 "KEGG COMPOUND" xref: ChemIDplus:123-93-3 "CAS Registry Number" xref: ChemIDplus:1764392 "Beilstein Registry Number" xref: Gmelin:142189 "Gmelin Registry Number" xref: KEGG COMPOUND:123-93-3 "CAS Registry Number" xref: ChEMBL:1094384 "ChEMBL COMPOUND" is_a: CHEBI:35692 [Term] id: CHEBI:46794 name: pyrrolidinedicarboxylic acid synonym: "pyrrolidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:46767 is_a: CHEBI:35692 [Term] id: CHEBI:40139 name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid def: "A pyrrolidinedicarboxylic acid that has formula C6H10N2O4." [] synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4R)-APDC" RELATED [ChEBI:] synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT [PDBeChem:] synonym: "C6H10N2O4" RELATED FORMULA [PDBeChem:] synonym: "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZFMJVJDSYRWDQ-AWFVSMACSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:157440 "ChEMBL COMPOUND" xref: PDBeChem:52A "PDBeChem" xref: Beilstein:7411558 "Beilstein Registry Number" is_a: CHEBI:46794 [Term] id: CHEBI:46305 name: 2,5-diphenylfuran-3,4-dicarboxylic acid is_a: CHEBI:24129 is_a: CHEBI:35692 [Term] id: CHEBI:41858 name: dibenzo[b,d]furan-4,6-dicarboxylic acid is_a: CHEBI:38922 is_a: CHEBI:35692 [Term] id: CHEBI:11656 name: 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A dicarboxylic acid that has formula C11H12O6." [] synonym: "2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:1277 name: (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." [] synonym: "(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:11656 relationship: is_conjugate_acid_of CHEBI:57272 [Term] id: CHEBI:39564 name: (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." [] synonym: "(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "SHCHC" RELATED [KEGG COMPOUND:] synonym: "(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C11H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05817 "KEGG COMPOUND" xref: PDBeChem:164 "PDBeChem" is_a: CHEBI:11656 relationship: is_conjugate_acid_of CHEBI:58689 [Term] id: CHEBI:48468 name: pyrimidinedicarboxylic acid synonym: "pyrimidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:39447 [Term] id: CHEBI:44798 name: 2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid is_a: CHEBI:48468 is_a: CHEBI:38337 [Term] id: CHEBI:48542 name: deca-2,4,6,8-tetraenedioic acid def: "A dicarboxylic acid that has formula C10H10O4." [] synonym: "deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,8-decatetraenoic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C=CC=CC=CC=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHYKVJVPIJCRRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6048-86-8 "CAS Registry Number" is_a: CHEBI:35692 [Term] id: CHEBI:49057 name: (all-E)-deca-2,4,6,8-tetraenedioic acid def: "A deca-2,4,6,8-tetraenedioic acid that has formula C10H10O4." [] synonym: "(all-trans)-deca-2,4,6,8-tetraenedioic acid" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E)-deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QHYKVJVPIJCRRT-QEQQUMNJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1706922 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01170005 "LIPID MAPS instance" is_a: CHEBI:48542 [Term] id: CHEBI:48635 name: fumagillin alt_id: CHEBI:48534 alt_id: CHEBI:5189 def: "An organooxygen heterocyclic antibiotic that has formula C26H34O7." [] synonym: "fumagilina" RELATED INN [ChEBI:] synonym: "fumagilina" RELATED INN [ChemIDplus:] synonym: "Fugillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "2,4,6,8-decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester" RELATED [ChemIDplus:] synonym: "fumagillinum" RELATED INN [ChemIDplus:] synonym: "fumagilline" RELATED INN [ChemIDplus:] synonym: "(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumidil" RELATED BRAND_NAME [ChemIDplus:] synonym: "Fumagillin" EXACT [KEGG COMPOUND:] synonym: "C26H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGGMYCMLYOUNGM-CSDLUJIJSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2803586 "Patent" xref: ChEMBL:148859 "ChEMBL COMPOUND" xref: Patent:US2652356 "Patent" xref: Beilstein:5360220 "Beilstein Registry Number" xref: ChemIDplus:23110-15-8 "CAS Registry Number" xref: DrugBank:DB02640 "DrugBank" xref: KEGG COMPOUND:23110-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C09668 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:324935 is_a: CHEBI:25807 relationship: has_functional_parent CHEBI:49057 relationship: has_role CHEBI:48422 is_a: CHEBI:37948 [Term] id: CHEBI:42601 name: fumagillin-2-yl group synonym: "{(1R,2S,3S,4R)-4-{[(2E,4E,6E,8E)-9-carboxynona-2,4,6,8-tetraenoyl]oxy}-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FUMAGILLIN" RELATED [PDBeChem:] synonym: "C26H35O7" RELATED FORMULA [ChEBI:] xref: PDB:1BOA "PDB" xref: PDBeChem:FUG "PDBeChem" relationship: is_substituent_group_from CHEBI:48635 is_a: CHEBI:33249 [Term] id: CHEBI:48894 name: thiazepinedicarboxylic acid synonym: "thiazepinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:48893 [Term] id: CHEBI:46506 name: (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid is_a: CHEBI:48892 is_a: CHEBI:48894 [Term] id: CHEBI:49197 name: 2-amino-2-deoxyisochorismic acid def: "A dicarboxylic acid that has formula C10H11NO5." [] synonym: "ADIC" RELATED [ChEBI:] synonym: "(2S)-2-amino-4-deoxychorismic acid" RELATED [UniProt:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKLGKGPAZUNROU-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5908196 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:58792 [Term] id: CHEBI:49264 name: nonatrienedicarboxylic acid synonym: "nonatrienedicarboxylic acids" RELATED [ChEBI:] synonym: "nonatrienedicarboxylic acid" EXACT [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:31082 name: 2-hydroxy-6-oxonona-2,4,7-trienedioic acid def: "A nonatrienedicarboxylic acid that has formula C9H8O6." [] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid" RELATED [UniProt:] synonym: "2-Hydroxy-6-ketononatrienedioate" RELATED [KEGG COMPOUND:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12624 "KEGG COMPOUND" is_a: CHEBI:49264 relationship: is_conjugate_acid_of CHEBI:58637 [Term] id: CHEBI:61467 name: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid def: "A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2E,4Z,7E)-configuration." [] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(=O)\\C=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1-,5-4+,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-PFCALIJCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31082 relationship: is_conjugate_acid_of CHEBI:61450 [Term] id: CHEBI:50186 name: pamoic acid def: "A dicarboxylic acid that has formula C23H16O6." [] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)" RELATED [ChemIDplus:] synonym: "Pamosaeure" RELATED [ChemIDplus:] synonym: "Embonic acid" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)" RELATED [ChemIDplus:] synonym: "C23H16O6" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJNZVDCPSBLRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:394106 "ChEMBL COMPOUND" xref: ChemIDplus:130-85-8 "CAS Registry Number" xref: Beilstein:901319 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:36106 relationship: is_conjugate_acid_of CHEBI:50187 [Term] id: CHEBI:15661 name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid alt_id: CHEBI:275 alt_id: CHEBI:10947 def: "The 2-(methoxycarbonylmethyl) derivative of fumaric acid." [] synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-(Methoxycarbonylmethyl)butenedioate" RELATED [KEGG COMPOUND:] synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid" EXACT [UniProt:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MRNZYUAGJLJQAM-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11515 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:57469 [Term] id: CHEBI:17626 name: citraconic acid alt_id: CHEBI:11623 alt_id: CHEBI:19704 alt_id: CHEBI:1207 alt_id: CHEBI:19703 def: "A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position." [] synonym: "(2Z)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylmaleic acid" RELATED [ChEBI:] synonym: "Methylmaleic acid" RELATED [KEGG COMPOUND:] synonym: "Citraconic acid" EXACT [KEGG COMPOUND:] synonym: "Methyl-maleinsaeure" RELATED [ChemIDplus:] synonym: "Citraconic acid" EXACT [ChemIDplus:] synonym: "Citraconsaeure" RELATED [ChemIDplus:] synonym: "(Z)-2-Methyl-2-butenedioic acid" RELATED [ChemIDplus:] synonym: "cis-Methylbutenedioic acid" RELATED [ChemIDplus:] synonym: "alpha-methylmaleic acid" RELATED [ChEBI:] synonym: "2-Methyl-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-methylbutenedioic acid" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:955226 "PubMed citation" xref: MetaCyc:2-METHYLMALEATE "MetaCyc" xref: HMDB:HMDB00634 "HMDB" xref: Wikipedia:Citraconic_acid "Wikipedia" xref: CiteXplore:101016 "PubMed citation" xref: CiteXplore:18852880 "PubMed citation" xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" xref: KEGG COMPOUND:498-23-7 "CAS Registry Number" xref: ChemIDplus:498-23-7 "CAS Registry Number" xref: DrugBank:DB04734 "DrugBank" xref: Reaxys:1722679 "Reaxys Registry Number" xref: NIST Chemistry WebBook:498-23-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:18300 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:30719 [Term] id: CHEBI:44460 name: naphthalene-2,6-dicarboxylic acid alt_id: CHEBI:33063 alt_id: CHEBI:44459 def: "A dicarboxylic acid that has formula C12H8O4." [] synonym: "2,6-naphthalenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,6-naphthalic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DICARBOXYNAPHTHALENE" RELATED [PDBeChem:] synonym: "C12H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=RXOHFPCZGPKIRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:779403 "ChEMBL COMPOUND" xref: Gmelin:1443903 "Gmelin Registry Number" xref: ChemIDplus:1141-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1141-38-4 "CAS Registry Number" xref: Beilstein:2051257 "Beilstein Registry Number" xref: PDBeChem:NDD "PDBeChem" is_a: CHEBI:35692 relationship: has_parent_hydride CHEBI:16482 [Term] id: CHEBI:16210 name: sinapoyltartronic acid alt_id: CHEBI:9157 alt_id: CHEBI:15089 alt_id: CHEBI:26688 def: "The ester obtained from formal condensation of sinapic acid and hydroxymalonic acid." [] synonym: "trans-sinapoyltartronate" RELATED [ChEBI:] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}malonic acid" RELATED [ChEBI:] synonym: "Sinapoyltartronate" RELATED [KEGG COMPOUND:] synonym: "C14H14O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BILXTXFCLYPNMR-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02750 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:15714 is_a: CHEBI:33308 relationship: is_conjugate_acid_of CHEBI:57680 [Term] id: CHEBI:27483 name: betalamic acid alt_id: CHEBI:22862 alt_id: CHEBI:3076 def: "A betalain that has formula C9H9NO5." [] synonym: "(S-(E))-1,2,3,4-tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Betalamic acid" EXACT [KEGG COMPOUND:] synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC(=C/C=O)\\C=C(N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQDKULBMDMPFLH-FSRBREEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18766-66-0 "CAS Registry Number" xref: Beilstein:480821 "Beilstein Registry Number" xref: KEGG COMPOUND:18766-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C08538 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:22861 [Term] id: CHEBI:51028 name: quinolinedicarboxylic acid is_a: CHEBI:35692 is_a: CHEBI:26513 [Term] id: CHEBI:7492 name: nedocromil def: "A quinolinedicarboxylic acid that has formula C19H17NO7." [] synonym: "nedocromilo" RELATED INN [ChEBI:] synonym: "nedocromil" RELATED INN [ChEBI:] synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "Nedocromil" EXACT [KEGG COMPOUND:] synonym: "nedocromilum" RELATED INN [ChEBI:] synonym: "nedocromil" RELATED INN [ChEBI:] synonym: "9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure" RELATED [ChemIDplus:] synonym: "C19H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Nedocromil "Wikipedia" xref: DrugBank:DB00716 "DrugBank" xref: Beilstein:588536 "Beilstein Registry Number" xref: ChEMBL:139540 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07255 "KEGG COMPOUND" xref: KEGG DRUG:D05129 "KEGG DRUG" xref: Patent:US4474787 "Patent" xref: ChemIDplus:69049-73-6 "CAS Registry Number" xref: Patent:BE866622 "Patent" is_a: CHEBI:51028 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:50857 relationship: is_conjugate_acid_of CHEBI:51029 [Term] id: CHEBI:52796 name: ATTO 565 meta-isomer(1+) def: "The meta-isomer of ATTO 565 cation." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSUSGWOUEVOMBB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:38164 [Term] id: CHEBI:53088 name: alizarin complexone def: "A 1,2-dihydroxyanthraquinone compound having a bis[(carboxymethyl)amino]methyl substituent at the 3-position." [] synonym: "Alizarine complexone" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)" RELATED [ChemIDplus:] synonym: "Alizarin complexone" EXACT [ChemIDplus:] synonym: "3-Aminomethylalizarin-N,N-diacetic acid" RELATED [ChemIDplus:] synonym: "Alizarin complexon" RELATED [ChemIDplus:] synonym: "Alizarine complexon" RELATED [ChemIDplus:] synonym: "2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino}diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-anthrachinon-3-methylen-iminodiessigsaeure" RELATED [ChemIDplus:] synonym: "Alizarin Fluorine Blue" RELATED [ChemIDplus:] synonym: "Alizarinkomplexon" RELATED [ChemIDplus:] synonym: "Az-C" RELATED [ChEBI:] synonym: "Alizarine Fluorine Blue" RELATED [ChemIDplus:] synonym: "{[(3,4-Dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate" RELATED [ChemIDplus:] synonym: "C19H15NO8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWIGYBONXWGOQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:63214 "Gmelin Registry Number" xref: ChemIDplus:3952-78-1 "CAS Registry Number" xref: Beilstein:2190028 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:35692 is_a: CHEBI:37484 [Term] id: CHEBI:59197 name: pyrroledicarboxylic acid def: "A pyrrole compound having two carboxy substituents at any position on the ring." [] synonym: "pyrroledicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:26455 [Term] id: CHEBI:59196 name: dichlorochromopyrrolic acid def: "A pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions." [] synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H13Cl2N3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9452627 "Beilstein Registry Number" is_a: CHEBI:59197 is_a: CHEBI:36683 is_a: CHEBI:24828 relationship: is_conjugate_acid_of CHEBI:59198 [Term] id: CHEBI:545687 name: traumatic acid def: "A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone." [] synonym: "(2E)-dodec-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-dodecenedioic acid" RELATED [LIPID MAPS:] synonym: "2E-dodecenedioic acid" RELATED [LIPID MAPS:] synonym: "Dodec-2-enedioic acid" RELATED [ChemIDplus:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725762 "Beilstein Registry Number" xref: CiteXplore:17791417 "PubMed citation" xref: LIPID MAPS:LMFA01170002 "LIPID MAPS instance" xref: KEGG COMPOUND:C16308 "KEGG COMPOUND" xref: CiteXplore:16588378 "PubMed citation" xref: ChemIDplus:6402-36-4 "CAS Registry Number" is_a: CHEBI:35692 relationship: has_role CHEBI:26158 [Term] id: CHEBI:3510 name: ceftibuten alt_id: CHEBI:554578 def: "A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ceftibuteno" RELATED INN [ChemIDplus:] synonym: "cis-ceftibuten" RELATED [ChemIDplus:] synonym: "ceftibutenum" RELATED INN [ChemIDplus:] synonym: "(+)-(6R,7R)-7-((Z)-2-(2-amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [COMe:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ceftibutene" RELATED INN [ChemIDplus:] synonym: "ceftibuten" RELATED INN [ChemIDplus:] synonym: "C15H14N4O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00922 "KEGG DRUG" xref: KEGG COMPOUND:97519-39-6 "CAS Registry Number" xref: Beilstein:5892046 "Beilstein Registry Number" xref: ChemIDplus:97519-39-6 "CAS Registry Number" xref: Patent:EP136721 "Patent" xref: Wikipedia:Ceftibuten "Wikipedia" xref: DrugBank:DB01415 "DrugBank" xref: Patent:US4634697 "Patent" xref: KEGG COMPOUND:C08117 "KEGG COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:35692 [Term] id: CHEBI:59773 name: cromoglycic acid alt_id: CHEBI:107725 def: "A bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer." [] synonym: "acide cromoglicique" RELATED INN [ChemIDplus:] synonym: "acidum cromoglicicum" RELATED INN [ChemIDplus:] synonym: "Cromolyn" RELATED [ChemIDplus:] synonym: "cromoglicic acid" RELATED INN [ChemIDplus:] synonym: "acido cromoglicico" RELATED INN [ChemIDplus:] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid" RELATED [ChEMBL:] synonym: "C23H16O11" RELATED FORMULA [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:NL6603997 "Patent" xref: CiteXplore:6787851 "PubMed citation" xref: CiteXplore:4203381 "PubMed citation" xref: ChemIDplus:16110-51-3 "CAS Registry Number" xref: Beilstein:1336926 "Beilstein Registry Number" xref: CiteXplore:6153130 "PubMed citation" xref: CiteXplore:6784269 "PubMed citation" xref: CiteXplore:3927266 "PubMed citation" xref: DrugBank:DB01003 "DrugBank" xref: Patent:US3419578 "Patent" xref: KEGG DRUG:D07753 "KEGG DRUG" xref: CiteXplore:6401928 "PubMed citation" xref: KEGG COMPOUND:C06928 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:59774 is_a: CHEBI:23238 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:49167 [Term] id: CHEBI:16600 name: mesaconic acid alt_id: CHEBI:43999 alt_id: CHEBI:6772 alt_id: CHEBI:19701 def: "A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position." [] synonym: "trans-1-Propene-1,2-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "(E)-Citraconic acid" RELATED [HMDB:] synonym: "(E)-2-Methyl-2-butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "trans-2-Methyl-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Citronic acid" RELATED [HMDB:] synonym: "(2E)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylfumaric acid" RELATED [KEGG COMPOUND:] synonym: "Mesaconic acid" EXACT [KEGG COMPOUND:] synonym: "2-methylfumaric acid" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722680 "Reaxys Registry Number" xref: CiteXplore:6452974 "PubMed citation" xref: ChemIDplus:498-24-8 "CAS Registry Number" xref: NIST Chemistry WebBook:498-24-8 "CAS Registry Number" xref: HMDB:HMDB00749 "HMDB" xref: Wikipedia:Mesaconic_acid "Wikipedia" xref: CiteXplore:16744171 "PubMed citation" xref: CiteXplore:6778884 "PubMed citation" xref: PDBeChem:MEZ "PDBeChem" xref: KEGG COMPOUND:498-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C01732 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:36986 [Term] id: CHEBI:59935 name: 2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole def: "A polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system." [] synonym: "5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)dimethanediyl]bis(4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N3O4" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H35N3O4/c1-7-15-13(5)23(25(30)31)28-19(15)11-21-17(9-3)18(10-4)22(27-21)12-20-16(8-2)14(6)24(29-20)26(32)33/h27-29H,7-12H2,1-6H3,(H,30,31)(H,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=AUDZWJHKEGBIFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19048138 "PubMed citation" xref: Beilstein:3576605 "Beilstein Registry Number" is_a: CHEBI:59934 is_a: CHEBI:35692 [Term] id: CHEBI:60077 name: luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] def: "The glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid." [] synonym: "luteolin-7-O-[beta-glucuronosyl-(1->2)-beta-glucuronide]" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H26O18" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBBVWJQPAZYQDB-DBFWEQBMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6362694 "Beilstein Registry Number" is_a: CHEBI:27116 is_a: CHEBI:50018 relationship: is_conjugate_acid_of CHEBI:57815 is_a: CHEBI:35692 [Term] id: CHEBI:60328 name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid def: "A dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions." [] synonym: "8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZHNRULRHECRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:35990 relationship: is_conjugate_acid_of CHEBI:60306 [Term] id: CHEBI:16419 name: limonoic acid alt_id: CHEBI:6466 alt_id: CHEBI:25041 alt_id: CHEBI:14510 def: "A limonoid that has formula C26H34O10." [] synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Limonoate" RELATED [KEGG COMPOUND:] synonym: "limonoic acid" EXACT [UniProt:] synonym: "C26H34O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOJQWDNWUNSRTA-MSGMIQHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01593 "KEGG COMPOUND" is_a: CHEBI:39434 relationship: is_conjugate_acid_of CHEBI:57763 is_a: CHEBI:35692 [Term] id: CHEBI:17275 name: 2-isopropylmaleic acid alt_id: CHEBI:11604 alt_id: CHEBI:1179 alt_id: CHEBI:19668 def: "The 2-isopropyl derivative of maleic acid." [] synonym: "(2Z)-2-(propan-2-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isopropylmaleic acid" EXACT [UniProt:] synonym: "2-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "beta-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(\\C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:58085 is_a: CHEBI:35692 [Term] id: CHEBI:741548 name: ethylmalonic acid def: "A dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group." [] synonym: "alpha-carboxybutyric acid" RELATED [ChemIDplus:] synonym: "2-ethylmalonic acid" RELATED [NIST Chemistry WebBook:] synonym: "ethylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-propanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "C5H8O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFXDFUAPNAMPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:601-75-2 "CAS Registry Number" xref: ChemIDplus:516-05-2 "CAS Registry Number" xref: Reaxys:774334 "Reaxys Registry Number" xref: ChemIDplus:601-75-2 "CAS Registry Number" is_a: CHEBI:35692 [Term] id: CHEBI:23812 name: dimethylmaleic acid def: "A dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group." [] synonym: "2,3-dimethylmaleic acid" RELATED [ChEBI:] synonym: "Dimethylmaleic acid" EXACT [KEGG COMPOUND:] synonym: "(2Z)-2,3-dimethylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Dimethylmaleic acid" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C(O)=O)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: ChemIDplus:488-21-1 "CAS Registry Number" xref: Reaxys:1723592 "Reaxys Registry Number" xref: MetaCyc:DIMETHYLMAL-CPD "MetaCyc" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:17081 is_a: CHEBI:35692 [Term] id: CHEBI:28394 name: enol-oxaloacetic acid alt_id: CHEBI:23911 alt_id: CHEBI:10547 alt_id: CHEBI:1158 alt_id: CHEBI:19638 def: "A dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group." [] synonym: "hydroxyfumaric acid" RELATED [ChEBI:] synonym: "(2Z)-2-hydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "enol-Oxaloacetic acid" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxybut-2-enedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYVPFMHMJIBHE-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3661871 "Reaxys Registry Number" xref: Beilstein:3661871 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01170061 "LIPID MAPS instance" xref: KEGG COMPOUND:C03981 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22958 is_a: CHEBI:35692 is_a: CHEBI:52618 is_a: CHEBI:33823 relationship: is_conjugate_base_of CHEBI:17479 [Term] id: CHEBI:62011 name: 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal def: "A dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions." [] synonym: "2-hydroxy-2-hydropyrone-4,6-dicarboxylic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2H-pyran-4,6-dicarboxylic acid" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "OC1OC(=CC(=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLOJGZHQNWCBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:61985 is_a: CHEBI:26407 is_a: CHEBI:38131 [Term] id: CHEBI:3918 name: crocetin def: "A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement." [] synonym: "8,8'-diapo-8,8'-carotenedioic acid" RELATED [CBN:] synonym: "8,8'-diapocarotenedioic acid" RELATED [ChemIDplus:] synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Crocetin" EXACT [KEGG COMPOUND:] synonym: "8,8'-diapo-psi,psi-carotenedioic acid" RELATED [ChemIDplus:] synonym: "C20H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PANKHBYNKQNAHN-MQQNZMFNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08588 "KEGG COMPOUND" xref: Beilstein:1715455 "Beilstein Registry Number" xref: MetaCyc:CPD-8662 "MetaCyc" xref: CiteXplore:20854811 "PubMed citation" xref: CiteXplore:15605174 "PubMed citation" xref: Reaxys:1715455 "Reaxys Registry Number" xref: CiteXplore:12065218 "PubMed citation" xref: CiteXplore:21031628 "PubMed citation" xref: CiteXplore:16272698 "PubMed citation" xref: CiteXplore:21224437 "PubMed citation" xref: CiteXplore:21741458 "PubMed citation" xref: LIPID MAPS:LMPR0104010020 "LIPID MAPS instance" xref: CiteXplore:20803418 "PubMed citation" xref: CiteXplore:20041429 "PubMed citation" xref: ChEMBL:604445 "ChEMBL COMPOUND" xref: Wikipedia:Crocetin "Wikipedia" xref: KEGG COMPOUND:27876-94-4 "CAS Registry Number" xref: ChemIDplus:27876-94-4 "CAS Registry Number" xref: CiteXplore:21112749 "PubMed citation" xref: CiteXplore:21466430 "PubMed citation" xref: CiteXplore:19358927 "PubMed citation" is_a: CHEBI:35311 is_a: CHEBI:23849 relationship: has_role CHEBI:50733 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:62767 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:22586 [Term] id: CHEBI:62765 name: beta-D-glucosyl crocetin def: "A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose." [] synonym: "crocetin mono(beta-D-glucosyl) ester" RELATED [ChEBI:] synonym: "crocetin beta-D-glucosyl ester" RELATED [ChEBI:] synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-crocetin mono(beta-D-glucosyl) ester" RELATED [ChEBI:] synonym: "trans-crocetin beta-D-glucosyl ester" RELATED [ChEBI:] synonym: "crocetin beta-D-glucopyranosyl ester" RELATED [ChEBI:] synonym: "C26H34O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVGODNZUEWDIPM-YXRLTKITSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8663 "MetaCyc" xref: CiteXplore:15605174 "PubMed citation" xref: Reaxys:7783234 "Reaxys Registry Number" is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:3918 relationship: has_functional_parent CHEBI:15903 relationship: is_conjugate_acid_of CHEBI:62766 is_a: CHEBI:22798 [Term] id: CHEBI:62768 name: bis(beta-D-glucosyl) crocetin def: "A diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose." [] synonym: "all-trans-crocetin di(beta-D-glucosyl) ester" RELATED [ChEBI:] synonym: "trans-crocetin di(beta-D-glucosyl) ester" RELATED [ChEBI:] synonym: "crocetin di(beta-D-glucopyranosyl) ester" RELATED [ChEBI:] synonym: "bis(beta-D-glucosyl) crocetin" EXACT [UniProt:] synonym: "dicrocin" RELATED [HMDB:] synonym: "bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44O14" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBZWPZHDUZGTLS-IIDMIUPYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15605174 "PubMed citation" xref: HMDB:HMDB02353 "HMDB" xref: MetaCyc:CPD-8667 "MetaCyc" xref: Reaxys:7788081 "Reaxys Registry Number" is_a: CHEBI:51307 relationship: has_functional_parent CHEBI:3918 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:22798 [Term] id: CHEBI:62769 name: beta-D-gentiobiosyl crocetin def: "A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose." [] synonym: "trans-crocetin beta-D-gentiobiosyl ester" RELATED [ChEBI:] synonym: "crocetin mono(beta-gentiobiosyl) ester" RELATED [ChEBI:] synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-crocetin mono(beta-D-gentiobiosyl) ester" RELATED [ChEBI:] synonym: "C32H44O14" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VULLCGFNYWDRHL-YJOFKXFJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15605174 "PubMed citation" xref: Reaxys:1614638 "Reaxys Registry Number" xref: MetaCyc:CPD-8664 "MetaCyc" xref: ChEMBL:584346 "ChEMBL COMPOUND" is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:3918 relationship: has_functional_parent CHEBI:28066 is_a: CHEBI:24400 relationship: is_conjugate_acid_of CHEBI:62770 [Term] id: CHEBI:36162 name: hematoporphyrin def: "A dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups." [] synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hematoporphyrin IX" RELATED [ChemIDplus:] synonym: "hematoporphyrin" EXACT [ChemIDplus:] synonym: "Haematoporphyrin" RELATED [ChEBI:] synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid" RELATED [ChemIDplus:] synonym: "C34H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=UJKPHYRXOLRVJJ-AMPAVEGJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208096 "Beilstein Registry Number" xref: CiteXplore:15581389 "PubMed citation" xref: CiteXplore:21314289 "PubMed citation" xref: CiteXplore:19560444 "PubMed citation" xref: CiteXplore:21702446 "PubMed citation" xref: CiteXplore:21447321 "PubMed citation" xref: Gmelin:423149 "Gmelin Registry Number" xref: CiteXplore:17993275 "PubMed citation" xref: CiteXplore:21282440 "PubMed citation" xref: Beilstein:78957 "Beilstein Registry Number" xref: ChemIDplus:14459-29-1 "CAS Registry Number" xref: CiteXplore:21315138 "PubMed citation" xref: CiteXplore:21725592 "PubMed citation" xref: Beilstein:604648 "Beilstein Registry Number" xref: Reaxys:78957 "Reaxys Registry Number" xref: Reaxys:1208096 "Reaxys Registry Number" xref: CiteXplore:21769362 "PubMed citation" xref: ChEMBL:536598 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15430 is_a: CHEBI:26361 is_a: CHEBI:35692 relationship: has_role CHEBI:47868 [Term] id: CHEBI:62806 name: iron methylchlorin def: "A metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18." [] synonym: "[3,3'-(3,7,7,8,12,13,17-heptamethyl-7,8-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1C2=[N+]3C(=Cc4c(C)c(CCC(O)=O)c5C=C6C(CCC(O)=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJLLQWSACVGYEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11162466 "PubMed citation" is_a: CHEBI:38573 is_a: CHEBI:62804 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:62807 [Term] id: CHEBI:62811 name: heme d cis-diol def: "A metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6." [] synonym: "ferroheme d cis-diol" RELATED [ChEBI:] synonym: "{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "ferroheme d" RELATED [ChEBI:] synonym: "haem d cis-diol" RELATED [ChEBI:] synonym: "heme d" RELATED [ChEBI:] synonym: "C34H34FeN4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFRHEDKPMCXPFU-XCVPDAMTSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" xref: MetaCyc:HEME_D "MetaCyc" xref: CiteXplore:7663946 "PubMed citation" is_a: CHEBI:35692 is_a: CHEBI:38573 is_a: CHEBI:62804 is_a: CHEBI:26878 is_a: CHEBI:23824 relationship: has_functional_parent CHEBI:17627 relationship: is_conjugate_acid_of CHEBI:62814 [Term] id: CHEBI:47459 name: cis-heme d hydroxychlorin gamma-spirolactone def: "A metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone." [] synonym: "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE" EXACT [PDBeChem:] synonym: "cis-haem d hydroxychlorin gamma-spirolactone" RELATED [ChEBI:] synonym: "{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32FeN4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMYRFFHHXXPRDI-XCVPDAMTSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:HDD "PDBeChem" xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:38573 is_a: CHEBI:37581 is_a: CHEBI:35624 is_a: CHEBI:37948 is_a: CHEBI:26878 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:62802 is_a: CHEBI:62804 relationship: has_functional_parent CHEBI:62811 [Term] id: CHEBI:62810 name: cis-heme d hydroxychlorin gamma-spirolactone methyl ester def: "A carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone." [] synonym: "{methyl 3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoatato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H34FeN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2=CC3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7[N+]8=C(C=c1n2[Fe--]48n56)[C@]1(CCC(=O)O1)[C@@]7(C)O)C(C=C)=C3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;+2/t34-,35+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSOAODYTIXUNJD-PFHIRXQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7663946 "PubMed citation" is_a: CHEBI:37581 is_a: CHEBI:35624 is_a: CHEBI:38573 is_a: CHEBI:62804 is_a: CHEBI:37948 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:47459 relationship: has_functional_parent CHEBI:17790 [Term] id: CHEBI:62812 name: heme d trans-diol def: "A metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6." [] synonym: "{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "haem d trans-diol" RELATED [ChEBI:] synonym: "ferroheme d trans-diol" RELATED [ChEBI:] synonym: "C34H34FeN4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFRHEDKPMCXPFU-YDXXJHAFSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:35692 is_a: CHEBI:23824 is_a: CHEBI:38573 relationship: has_functional_parent CHEBI:17627 is_a: CHEBI:62804 is_a: CHEBI:26878 relationship: is_conjugate_acid_of CHEBI:62813 [Term] id: CHEBI:50263 name: 2-hydroxydicarboxylic acid alt_id: CHEBI:19636 alt_id: CHEBI:1154 is_a: CHEBI:35692 [Term] id: CHEBI:50262 name: 2-(3-methylthiopropyl)malic acid def: "The 2-(3-methylthiopropyl) derivative of malic acid." [] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "MTPM" RELATED [ChEBI:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOKFRZXOVZGIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50263 relationship: is_conjugate_acid_of CHEBI:58817 [Term] id: CHEBI:50261 name: 2-(2-methylthioethyl)malic acid def: "The 2-(2-methylthioethyl) derivative of malic acid." [] synonym: "MTEM" RELATED [ChEBI:] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZNWJRXTACKOPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6720342 "Beilstein Registry Number" is_a: CHEBI:50263 relationship: is_conjugate_acid_of CHEBI:58816 [Term] id: CHEBI:4593 name: dihydroxyfumaric acid def: "A 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions." [] synonym: "(2E)-2,3-dihydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxyfumaric acid" RELATED [ChEBI:] synonym: "Dihydroxyfumarsaeure" RELATED [ChEBI:] synonym: "Dihydroxyfumaric acid" EXACT [KEGG COMPOUND:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\O)=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZCOSCNPHJNQBP-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:159658 "ChEMBL COMPOUND" xref: ChemIDplus:133-38-0 "CAS Registry Number" xref: Reaxys:1724790 "Reaxys Registry Number" xref: KEGG COMPOUND:133-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C00975 "KEGG COMPOUND" xref: Gmelin:1125748 "Gmelin Registry Number" xref: Beilstein:1724790 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:17795 is_a: CHEBI:50263 [Term] id: CHEBI:22958 name: butenedioic acid def: "A dicarboxylic acid that has formula C4H4O4." [] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butenedioic acid" RELATED [ChEBI:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8132074 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:37155 [Term] id: CHEBI:18012 name: fumaric acid alt_id: CHEBI:24124 alt_id: CHEBI:42743 alt_id: CHEBI:5190 def: "A butenedioic acid in which the C=C double bond has E geometry." [] synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumarsaeure" RELATED [ChEBI:] synonym: "(2E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2-ethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "(E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "E297" RELATED [ChEBI:] synonym: "trans-but-2-enedioic acid" RELATED [IUPAC:] synonym: "FUMARIC ACID" EXACT [PDBeChem:] synonym: "Fumaric acid" EXACT [KEGG COMPOUND:] synonym: "trans-Butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22516248 "PubMed citation" xref: CiteXplore:22217732 "PubMed citation" xref: Gmelin:49855 "Gmelin Registry Number" xref: Wikipedia:Fumaric_Acid "Wikipedia" xref: KEGG DRUG:D02308 "KEGG DRUG" xref: HMDB:HMDB00134 "HMDB" xref: CiteXplore:22113915 "PubMed citation" xref: ChEMBL:616838 "ChEMBL COMPOUND" xref: Reaxys:605763 "Reaxys Registry Number" xref: ChemIDplus:110-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-17-8 "CAS Registry Number" xref: Beilstein:605763 "Beilstein Registry Number" xref: MetaCyc:FUM "MetaCyc" xref: CiteXplore:21414846 "PubMed citation" xref: PDBeChem:FUM "PDBeChem" xref: KEGG COMPOUND:110-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00122 "KEGG COMPOUND" is_a: CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:37154 relationship: has_role CHEBI:64049 [Term] id: CHEBI:18300 name: maleic acid alt_id: CHEBI:6653 alt_id: CHEBI:25119 alt_id: CHEBI:43836 def: "A butenedioic acid that has formula C4H4O4." [] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "H2male" RELATED [IUPAC:] synonym: "(Z)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "toxilic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC:] synonym: "(Z)-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Maleic acid" EXACT [KEGG COMPOUND:] synonym: "cis-Butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "MALEIC ACID" EXACT [PDBeChem:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-16-7 "CAS Registry Number" xref: Beilstein:1903639 "Beilstein Registry Number" xref: ChEMBL:655635 "ChEMBL COMPOUND" xref: ChemIDplus:110-16-7 "CAS Registry Number" xref: Gmelin:49854 "Gmelin Registry Number" xref: Beilstein:605762 "Beilstein Registry Number" xref: KEGG COMPOUND:110-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C01384 "KEGG COMPOUND" xref: PDBeChem:MAE "PDBeChem" is_a: CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:37156 [Term] id: CHEBI:29045 name: maleamic acid alt_id: CHEBI:25117 alt_id: CHEBI:14558 alt_id: CHEBI:6652 def: "A monocarboxylic acid that has formula C4H5NO3." [] synonym: "(2Z)-4-amino-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-amino-4-oxo-2-butenoic acid" RELATED [ChEBI:] synonym: "Maleamic acid" EXACT [KEGG COMPOUND:] synonym: "C4H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:557-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C01596 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:16146 [Term] id: CHEBI:16072 name: maleimide alt_id: CHEBI:14560 alt_id: CHEBI:6654 def: "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Maleimide" EXACT [KEGG COMPOUND:] synonym: "2,5-Pyrroledione" RELATED [KEGG COMPOUND:] synonym: "C4H3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PEEHTFAAVSWFBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:474973 "ChEMBL COMPOUND" xref: KEGG COMPOUND:541-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C07272 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:19203 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:18300 is_a: CHEBI:55417 [Term] id: CHEBI:38912 name: Ro 31-8220 def: "An imidothiocarbamic ester that has formula C25H23N5O2S." [] synonym: "Ro 31 8220" RELATED [ChemIDplus:] synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate" RELATED [IUPAC:] synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23N5O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=DSXXEELGXBCYNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:100213 "ChEMBL COMPOUND" xref: ChemIDplus:125314-64-9 "CAS Registry Number" xref: Beilstein:5366323 "Beilstein Registry Number" relationship: has_role CHEBI:37700 is_a: CHEBI:38914 is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:55417 [Term] id: CHEBI:41059 name: bisindolylmaleimide III alt_id: CHEBI:39071 alt_id: CHEBI:41057 def: "A maleimide that has formula C23H20N4O2." [] synonym: "3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "bis-(III) indolyl-maleimide" RELATED [ChEBI:] synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:] synonym: "NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=APYXQTXFRIDSGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:533862 "ChEMBL COMPOUND" xref: Beilstein:10489041 "Beilstein Registry Number" xref: PDBeChem:BI3 "PDBeChem" is_a: CHEBI:55417 relationship: has_role CHEBI:37700 is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 [Term] id: CHEBI:41097 name: 3-(1H-indol-3-yl)-4-\{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl\}-1H-pyrrole-2,5-dione is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:46775 relationship: is_enantiomer_of CHEBI:41168 is_a: CHEBI:55417 [Term] id: CHEBI:41168 name: 3-(1H-indol-3-yl)-4-(1-\{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl\}-1H-indol-3-yl)-1H-pyrrole-2,5-dione relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:46775 is_a: CHEBI:24828 relationship: is_enantiomer_of CHEBI:41097 is_a: CHEBI:55417 [Term] id: CHEBI:44485 name: N-ethylmaleimide alt_id: CHEBI:44483 alt_id: CHEBI:7269 def: "A maleimide that has formula C6H7NO2." [] synonym: "N-ETHYLMALEIMIDE" EXACT [PDBeChem:] synonym: "1-ethyl-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "NEM" RELATED [NIST Chemistry WebBook:] synonym: "Ethylmaleimide" RELATED [ChemIDplus:] synonym: "N-Ethylmaleimide" EXACT [KEGG COMPOUND:] synonym: "C6H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDFGOPSGAURCEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:103889 "ChEMBL COMPOUND" xref: PDBeChem:NEQ "PDBeChem" xref: NIST Chemistry WebBook:128-53-0 "CAS Registry Number" xref: ChemIDplus:128-53-0 "CAS Registry Number" xref: Gmelin:405614 "Gmelin Registry Number" xref: KEGG COMPOUND:128-53-0 "CAS Registry Number" xref: Beilstein:112448 "Beilstein Registry Number" xref: KEGG COMPOUND:C02441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:55417 [Term] id: CHEBI:30735 name: N-(2-ferrocenylethyl)maleimide def: "A maleimide that has formula C16H15FeNO2." [] synonym: "N-(2-FERROCENYLETHYL)MALEIMIDE" EXACT [PDBeChem:] synonym: "1-[2-(ferrocen-1-yl)ethyl]-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15FeNO2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=CMTBMSSPDNXOBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FEM "PDBeChem" relationship: has_parent_hydride CHEBI:30672 relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:26455 is_a: CHEBI:51005 is_a: CHEBI:55417 [Term] id: CHEBI:35486 name: maleate ester def: "Compounds of the general formula ROOC-CH=CH-COOR' where R and R' are organyl groups" [] synonym: "maleate esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:18300 is_a: CHEBI:51702 [Term] id: CHEBI:35460 name: dimethyl maleate def: "A maleate ester that has formula C6H8O4." [] synonym: "dimethyl (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl cis-ethylenedicarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Maleic acid, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid (2Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "Methyl maleate" RELATED [NIST Chemistry WebBook:] synonym: "2-Butenedioic acid (Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid, dimethyl ester, (Z)-" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)\\C=C/C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCRTTXIJACKKU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471705 "Beilstein Registry Number" xref: NIST Chemistry WebBook:624-48-6 "CAS Registry Number" xref: ChemIDplus:624-48-6 "CAS Registry Number" is_a: CHEBI:35486 [Term] id: CHEBI:55417 name: maleimides def: "Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:18300 [Term] id: CHEBI:63174 name: succinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate def: "An N-hydroxysuccinimide ester derived from 4-(N-maleimidomethyl)cyclohexane-1-carboxylic acid." [] synonym: "1-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxysuccinimidyl 4-(N-maleimidomethylcyclohexane)-1-carboxylate" RELATED [ChemIDplus:] synonym: "SMCC" RELATED [ChemIDplus:] synonym: "N-(4-Carboxycyclohexylmethyl)maleimide N-hydroxysuccinimide ester" RELATED [ChemIDplus:] synonym: "C16H18N2O6" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJAHTWIKCUJRDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1555271 "Reaxys Registry Number" xref: ChemIDplus:64987-85-5 "CAS Registry Number" xref: CiteXplore:21772990 "PubMed citation" xref: CiteXplore:21517041 "PubMed citation" xref: CiteXplore:19509417 "PubMed citation" is_a: CHEBI:55417 is_a: CHEBI:53165 [Term] id: CHEBI:59930 name: N-formylmaleamic acid def: "The N-formyl derivative of maleamic acid." [] synonym: "(Z)-4-formamido-4-oxobut-2-enoic acid" RELATED [ChEBI:] synonym: "(2Z)-4-formamido-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(=O)NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HSKSAKBZUITULZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2205367 "Beilstein Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:59911 [Term] id: CHEBI:30781 name: butynedioic acid alt_id: CHEBI:22969 alt_id: CHEBI:19488 alt_id: CHEBI:2420 def: "A dicarboxylic acid that has formula C4H2O4." [] synonym: "but-2-ynedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylenedicarboxylic acid" RELATED [UniProt:] synonym: "2-Butynedioic acid" RELATED [KEGG COMPOUND:] synonym: "Acetylenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C#CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142-45-0 "CAS Registry Number" xref: Gmelin:26624 "Gmelin Registry Number" xref: ChEMBL:1314935 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:142-45-0 "CAS Registry Number" xref: Beilstein:878357 "Beilstein Registry Number" xref: KEGG COMPOUND:142-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C03248 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30782 is_a: CHEBI:35692 [Term] id: CHEBI:23837 name: diphenic acid def: "A dicarboxylic acid that has formula C14H10O4." [] synonym: "2,2'-bibenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-diphenic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dicarboxybiphenyl" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2,2'-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-biphenyldicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "diphenic acid" EXACT [ChemIDplus:] synonym: "biphenyl-2,2'-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:232730 "ChEMBL COMPOUND" xref: ChemIDplus:482-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:482-05-3 "CAS Registry Number" xref: Beilstein:2053625 "Beilstein Registry Number" xref: Gmelin:536420 "Gmelin Registry Number" is_a: CHEBI:35692 relationship: has_parent_hydride CHEBI:17097 relationship: is_conjugate_acid_of CHEBI:19283 [Term] id: CHEBI:25789 name: hexenedioic acid synonym: "hexenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:36192 name: 2-hexenedioic acid def: "A hexenedioic acid where the C=C double bond is located at the 2-position." [] synonym: "hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HSBSUGYTMJWPAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722916 "Reaxys Registry Number" is_a: CHEBI:25789 relationship: is_conjugate_acid_of CHEBI:25781 [Term] id: CHEBI:28489 name: 2-chloro(maleyl)acetic acid alt_id: CHEBI:19509 alt_id: CHEBI:1045 relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36683 [Term] id: CHEBI:49296 name: trans-2-hexenedioic acid def: "A 6-carbon, monounsaturated dicarboxylic acid having a trans-double bond at C-2; a possible metabolite of adipic acid." [] synonym: "(2E)-hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-dehydroadipic acid" RELATED [ChEBI:] synonym: "(E)-hex-2-enedioic acid" RELATED [ChEBI:] synonym: "trans-2,3-didehydroadipic acid" RELATED [ChEBI:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=HSBSUGYTMJWPAX-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2614263 "PubMed citation" xref: Beilstein:4174728 "Beilstein Registry Number" is_a: CHEBI:36192 [Term] id: CHEBI:25384 name: monocarboxylic acid def: "An oxoacid containing a single carboxy group." [] synonym: "monocarboxylic acid" EXACT [UniProt:] synonym: "monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 relationship: is_conjugate_acid_of CHEBI:35757 [Term] id: CHEBI:22723 name: benzoic acids is_a: CHEBI:25384 relationship: has_role CHEBI:35703 is_a: CHEBI:22712 [Term] id: CHEBI:24071 name: fluorobenzoic acid def: "Any benzoic acid carrying at least one fluoro substituent on the benzene ring. Fluorobenzoic acids are important intermediates in the synthesis of antibacterial drugs." [] synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] xref: CiteXplore:19142912 "PubMed citation" xref: CiteXplore:4382436 "PubMed citation" is_a: CHEBI:22723 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:19577 name: 2-fluorobenzoic acid def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "2-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "2-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTREUWFTAOOKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:445-29-4 "CAS Registry Number" xref: NIST Chemistry WebBook:445-29-4 "CAS Registry Number" xref: Beilstein:971265 "Beilstein Registry Number" xref: ChEMBL:288514 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:27839 [Term] id: CHEBI:20021 name: 3-fluorobenzoic acid def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "m-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "meta-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:455-38-9 "CAS Registry Number" xref: ChEMBL:206250 "ChEMBL COMPOUND" xref: Beilstein:1906920 "Beilstein Registry Number" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:28665 [Term] id: CHEBI:20364 name: 4-fluorobenzoic acid def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "4-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "para-fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBYDXOIZLAWGSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:456-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" xref: ChEMBL:261827 "ChEMBL COMPOUND" xref: Beilstein:1906922 "Beilstein Registry Number" xref: NIST Chemistry WebBook:456-22-4 "CAS Registry Number" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:27893 [Term] id: CHEBI:25194 name: mercuribenzoic acid synonym: "mercuribenzoic acids" RELATED [ChEBI:] is_a: CHEBI:25706 is_a: CHEBI:22723 [Term] id: CHEBI:28886 name: p-mercuribenzoic acid alt_id: CHEBI:49729 alt_id: CHEBI:10628 alt_id: CHEBI:20436 def: "A mercuribenzoic acid that has formula C7H5HgO2." [] synonym: "MERCURIBENZOIC ACID" RELATED [PDBeChem:] synonym: "4-mercuribenzoic acid" RELATED [ChEBI:] synonym: "(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5HgO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MBO "PDBeChem" relationship: is_conjugate_acid_of CHEBI:20435 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25194 [Term] id: CHEBI:28420 name: p-chloromercuribenzoic acid alt_id: CHEBI:10620 alt_id: CHEBI:25821 def: "A mercuribenzoic acid that has formula C7H5ClHgO2." [] synonym: "PCMB" RELATED [ChemIDplus:] synonym: "(p-carboxyphenyl)chloromercury" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzoic acid" RELATED [ChemIDplus:] synonym: "(4-carboxyphenyl)chloromercury" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloromercuriobenzoic acid" RELATED [ChemIDplus:] synonym: "4-carboxyphenylmercuric chloride" RELATED [ChemIDplus:] synonym: "p-(chloromercuri)benzoic acid" RELATED [ChemIDplus:] synonym: "p-Chloromercuribenzoic acid" EXACT [KEGG COMPOUND:] synonym: "p-Chloromercuribenzoate" RELATED [KEGG COMPOUND:] synonym: "C7H5ClHgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFZOUMNUDGGHIW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:261316 "Gmelin Registry Number" xref: ChemIDplus:59-85-8 "CAS Registry Number" xref: ChEMBL:669396 "ChEMBL COMPOUND" xref: Beilstein:3662892 "Beilstein Registry Number" xref: KEGG COMPOUND:C03444 "KEGG COMPOUND" xref: KEGG COMPOUND:59-85-8 "CAS Registry Number" is_a: CHEBI:25194 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23117 [Term] id: CHEBI:49644 name: p-hydroxymercuribenzoic acid alt_id: CHEBI:33213 alt_id: CHEBI:49642 def: "A mercuribenzoic acid that has formula C7H6HgO3." [] synonym: "(p-carboxyphenyl)hydroxymercury" RELATED [ChemIDplus:] synonym: "p-hydroxymercuribenzoic acid" EXACT [ChemIDplus:] synonym: "(4-carboxyphenyl)(hydroxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(HYDROXYMERCURY)BENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H6HgO3" RELATED FORMULA [ChEBI:] synonym: "O[Hg]c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHRYLDWLOGHSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:228367 "ChEMBL COMPOUND" xref: ChemIDplus:1126-48-3 "CAS Registry Number" xref: PDBeChem:HGB "PDBeChem" is_a: CHEBI:25194 [Term] id: CHEBI:30746 name: benzoic acid alt_id: CHEBI:22722 alt_id: CHEBI:3029 alt_id: CHEBI:41051 def: "A compound comprising a benzene ring core carrying a carboxylic acid substituent." [] synonym: "Benzenemethanoic acid" RELATED [HMDB:] synonym: "Phenylcarboxylic acid" RELATED [HMDB:] synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzeneformic acid" RELATED [HMDB:] synonym: "acide benzoique" RELATED [ChEBI:] synonym: "Benzoesaeure" RELATED [ChEBI:] synonym: "Phenylformic acid" RELATED [KEGG COMPOUND:] synonym: "Benzoic acid" EXACT [KEGG COMPOUND:] synonym: "Benzenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Dracylic acid" RELATED [KEGG COMPOUND:] synonym: "BENZOIC ACID" EXACT [PDBeChem:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:636131 "Reaxys Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: ChEMBL:113371 "ChEMBL COMPOUND" xref: MetaCyc:BENZOATE "MetaCyc" xref: Beilstein:636131 "Beilstein Registry Number" xref: Gmelin:2946 "Gmelin Registry Number" xref: Wikipedia:Benzoic_Acid "Wikipedia" xref: KEGG DRUG:D00038 "KEGG DRUG" xref: ChemIDplus:65-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:65-85-0 "CAS Registry Number" xref: DrugBank:DB03793 "DrugBank" xref: HMDB:HMDB01870 "HMDB" xref: KEGG COMPOUND:C00180 "KEGG COMPOUND" xref: KEGG COMPOUND:65-85-0 "CAS Registry Number" xref: PDBeChem:BEZ "PDBeChem" relationship: is_conjugate_acid_of CHEBI:16150 relationship: has_role CHEBI:26619 is_a: CHEBI:22723 [Term] id: CHEBI:27990 name: 3-ethoxybenzoic acid alt_id: CHEBI:20014 alt_id: CHEBI:1499 def: "An ethoxybenzoic acid that has formula C9H10O3." [] synonym: "3-ethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "3-Ethoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:621-51-2 "CAS Registry Number" xref: ChEMBL:127731 "ChEMBL COMPOUND" xref: Beilstein:509159 "Beilstein Registry Number" xref: KEGG COMPOUND:621-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" is_a: CHEBI:23984 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36648 [Term] id: CHEBI:18026 name: 2,3-dihydroxybenzoic acid alt_id: CHEBI:19320 alt_id: CHEBI:885 alt_id: CHEBI:41901 def: "A dihydroxybenzoic acid that has formula C7H6O4." [] synonym: "o-pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "2,3 DHB" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxysalicylic acid" RELATED [ChemIDplus:] synonym: "DOBK" RELATED [NIST Chemistry WebBook:] synonym: "2-pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "catechol-3-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "2,3-DIHYDROXY-BENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2209117 "Beilstein Registry Number" xref: ChemIDplus:303-38-8 "CAS Registry Number" xref: ChEMBL:470186 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:303-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C00196 "KEGG COMPOUND" xref: KEGG COMPOUND:303-38-8 "CAS Registry Number" xref: PDBeChem:DBH "PDBeChem" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36654 is_a: CHEBI:23778 [Term] id: CHEBI:17189 name: 2,5-dihydroxybenzoic acid alt_id: CHEBI:936 alt_id: CHEBI:19381 alt_id: CHEBI:11451 alt_id: CHEBI:19382 def: "A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions." [] synonym: "5-hydroxysalicylic acid" RELATED [ChEBI:] synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentisate" RELATED [KEGG COMPOUND:] synonym: "2,5-Dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "Hydroquinonecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Gentisic acid" RELATED [KEGG COMPOUND:] synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:491501 "ChEMBL COMPOUND" xref: Wikipedia:Gentisic_acid "Wikipedia" xref: KEGG COMPOUND:C00628 "KEGG COMPOUND" xref: KEGG COMPOUND:490-79-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:58044 relationship: has_role CHEBI:64345 is_a: CHEBI:23778 [Term] id: CHEBI:36062 name: 3,4-dihydroxybenzoic acid alt_id: CHEBI:19879 alt_id: CHEBI:41912 alt_id: CHEBI:16798 alt_id: CHEBI:1380 alt_id: CHEBI:20272 alt_id: CHEBI:20270 def: "A dihydroxybenzoic acid in which the hydroxy groups are at positions 3 and 4." [] synonym: "4-Carboxy-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "4,5-Dihydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "Protocatechuic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Protocatehuic acid" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "Protocatechuic acid" RELATED [KEGG COMPOUND:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-50-3 "CAS Registry Number" xref: CiteXplore:21569764 "PubMed citation" xref: NIST Chemistry WebBook:99-50-3 "CAS Registry Number" xref: CiteXplore:20840540 "PubMed citation" xref: CiteXplore:17709440 "PubMed citation" xref: MetaCyc:3-4-DIHYDROXYBENZOATE "MetaCyc" xref: Reaxys:1448841 "Reaxys Registry Number" xref: ChEMBL:151524 "ChEMBL COMPOUND" xref: PDBeChem:DHB "PDBeChem" xref: KEGG COMPOUND:99-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C00230 "KEGG COMPOUND" is_a: CHEBI:33566 relationship: has_role CHEBI:25212 is_a: CHEBI:23778 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36241 [Term] id: CHEBI:16835 name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid alt_id: CHEBI:11799 alt_id: CHEBI:1510 alt_id: CHEBI:20028 def: "A methoxybenzoic acid that has formula C38H56O4." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid" EXACT [UniProt:] synonym: "3-Hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05313 "KEGG COMPOUND" is_a: CHEBI:25238 is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:57916 [Term] id: CHEBI:25620 name: 2-nitrobenzoic acid def: "A nitrobenzoic acid that has formula C7H5NO4." [] synonym: "o-Carboxynitrobenzene" RELATED [ChemIDplus:] synonym: "2-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Nitrobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5NO4" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAMLWHELXOEJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:288146 "ChEMBL COMPOUND" xref: ChemIDplus:552-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:552-16-9 "CAS Registry Number" is_a: CHEBI:25553 relationship: is_conjugate_acid_of CHEBI:25619 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:16741 name: 4-(beta-D-glucosyloxy)benzoic acid alt_id: CHEBI:20294 alt_id: CHEBI:1776 def: "A beta-D-glucoside of 4-hydroxybenzoic acid." [] synonym: "p-hydroxybenzoic acid beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "4-hydroxybenzoic acid 4-O-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" RELATED [ChEBI:] synonym: "p-hydroxybenzoic acid 4-O-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "4-O-beta-D-glucopyranosyl-p-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18348529 "PubMed citation" xref: Reaxys:33159 "Reaxys Registry Number" xref: CiteXplore:15675800 "PubMed citation" xref: CiteXplore:17827684 "PubMed citation" xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11935 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:22723 is_a: CHEBI:22798 [Term] id: CHEBI:1395 name: 3,5-dibromo-4-hydroxybenzoic acid def: "A derivative of p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring." [] synonym: "DiBrHBz" RELATED [ChEBI:] synonym: "3,5-Dibromo-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3,5-dibromo-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bromoxynylbenzoic acid" RELATED [ChemIDplus:] synonym: "C7H4Br2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3337-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C03925 "KEGG COMPOUND" xref: CiteXplore:15589368 "PubMed citation" xref: Beilstein:2416147 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3337-62-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:27544 relationship: has_functional_parent CHEBI:19391 is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:57274 [Term] id: CHEBI:38227 name: macrophomic acid def: "A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively." [] synonym: "4-acetyl-3-methoxy-5-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWSISRLRTQOQNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5743941 "Reaxys Registry Number" xref: Beilstein:5743941 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:38228 is_a: CHEBI:25238 [Term] id: CHEBI:38454 name: benzohydrazide def: "A carbohydrazide that has formula C7H8N2O." [] synonym: "benzoic hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzhydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5-CO-NH-NH2" RELATED [IUPAC:] synonym: "benzoylhydrazine" RELATED [ChemIDplus:] synonym: "C7H8N2O" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WARCRYXKINZHGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:613-94-5 "CAS Registry Number" xref: Beilstein:471797 "Beilstein Registry Number" xref: ChEMBL:303213 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:613-94-5 "CAS Registry Number" xref: Gmelin:68991 "Gmelin Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38450 name: chromafenozide def: "A bisacylhydrazine insecticide that has formula C24H30N2O3." [] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromafenozide" EXACT [ChemIDplus:] synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPNSNYBUADCFDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10113703 "Beilstein Registry Number" xref: ChEMBL:481705 "ChEMBL COMPOUND" xref: ChemIDplus:143807-66-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:38454 is_a: CHEBI:38455 [Term] id: CHEBI:38453 name: 1,2-dibenzoylhydrazine def: "A carbohydrazide that has formula C14H12N2O2." [] synonym: "1,2-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:] synonym: "N,N'-dibenzoylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, 2-benzoylhydrazide" RELATED [ChemIDplus:] synonym: "dibenzoylhydrazine" RELATED [ChemIDplus:] synonym: "C6H5-CO-NH-NH-CO-C6H5" RELATED [IUPAC:] synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C(NNC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRIYLZJLGTQJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:787-84-8 "CAS Registry Number" xref: ChemIDplus:787-84-8 "CAS Registry Number" xref: ChEMBL:291451 "ChEMBL COMPOUND" xref: Gmelin:281733 "Gmelin Registry Number" xref: Beilstein:523810 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:38457 name: N'-benzoyl-N-(tert-butyl)benzohydrazide def: "A bisacylhydrazine insecticide that has formula C18H20N2O2." [] synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" RELATED [IUPAC:] synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "RH 5849" RELATED [ChemIDplus:] synonym: "C18H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=NISLLQUWIJASOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4257030 "Beilstein Registry Number" xref: ChEMBL:481706 "ChEMBL COMPOUND" xref: ChemIDplus:112225-87-3 "CAS Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38453 [Term] id: CHEBI:38451 name: halofenozide def: "A bisacylhydrazine insecticide that has formula C18H19ClN2O2." [] synonym: "N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "halofenozide" EXACT [ChemIDplus:] synonym: "4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C18H19ClN2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKHSLKYRMDDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112226-61-6 "CAS Registry Number" xref: ChEMBL:481704 "ChEMBL COMPOUND" xref: Beilstein:8421868 "Beilstein Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:38449 name: methoxyfenozide def: "A bisacylhydrazine insecticide that has formula C22H28N2O3." [] synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" RELATED [ChemIDplus:] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide" RELATED [ChemIDplus:] synonym: "methoxyfenozide" EXACT [ChemIDplus:] synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C22H28N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8435860 "Beilstein Registry Number" xref: ChEMBL:185007 "ChEMBL COMPOUND" xref: ChemIDplus:161050-58-4 "CAS Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:38452 name: tebufenozide def: "A bisacylhydrazine insecticide that has formula C22H28N2O2." [] synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" RELATED [ChemIDplus:] synonym: "N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide" RELATED [ChemIDplus:] synonym: "tebufenozide" EXACT [ChemIDplus:] synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7822297 "Beilstein Registry Number" xref: ChemIDplus:112410-23-8 "CAS Registry Number" xref: ChEMBL:481703 "ChEMBL COMPOUND" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:52604 name: N'-formyl-2-hydroxybenzohydrazide def: "A carbohydrazide that has formula C8H8N2O3." [] synonym: "N-formylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "N-formylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "H3fshz" RELATED [SUBMITTER:] synonym: "N-formylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N'-formyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2O3/c11-5-9-10-8(13)6-3-1-2-4-7(6)12/h1-5,12H,(H,9,11)(H,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QKOBGJNIHZDKRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2722094 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52605 name: N'-acetyl-2-hydroxybenzohydrazide def: "A carbohydrazide that has formula C9H10N2O3." [] synonym: "N-acetylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-acetylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "H3ashz" RELATED [SUBMITTER:] synonym: "N-acetylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N'-acetyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3/c1-6(12)10-11-9(14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,12)(H,11,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VDACCTGBJAMTDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:390224 "ChEMBL COMPOUND" xref: Beilstein:2647488 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52606 name: N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide def: "A carbohydrazide that has formula C20H16N2O3." [] synonym: "H3pbshz" RELATED [SUBMITTER:] synonym: "N-4-phenylbenzosalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-4-phenylbenzosalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-4-phenylbenzosalicylhydrazine" RELATED [SUBMITTER:] synonym: "N'-(2-hydroxybenzoyl)[1,1'-biphenyl]-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N2O3/c23-18-9-5-4-8-17(18)20(25)22-21-19(24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,23H,(H,21,24)(H,22,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=ROQPEZOCEUADDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8572057 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52607 name: N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide def: "A carbohydrazide that has formula C22H20N2O3." [] synonym: "H3dppshz" RELATED [SUBMITTER:] synonym: "N-3,3-diphenylpropionylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "N-3,3-diphenylpropionylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-3,3-diphenylpropionylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H20N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20N2O3/c25-20-14-8-7-13-18(20)22(27)24-23-21(26)15-19(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,19,25H,15H2,(H,23,26)(H,24,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=YRIHNTLWSRTOIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52608 name: 2-hydroxy-N'-propionylbenzohydrazide def: "A carbohydrazide that has formula C10H12N2O3." [] synonym: "H3pshz" RELATED [SUBMITTER:] synonym: "N-propionylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-propionylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "2-hydroxy-N'-propanoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-propionylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O3/c1-2-9(14)11-12-10(15)7-5-3-4-6-8(7)13/h3-6,13H,2H2,1H3,(H,11,14)(H,12,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=DXTBBELJZACUHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9196446 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52609 name: N'-acetyl-2-aminobenzohydrazide def: "A carbohydrazide that has formula C9H11N3O2." [] synonym: "N'-acetyl-2-aminobenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylaminobenzhydrazidate" RELATED [SUBMITTER:] synonym: "H4aahz" RELATED [SUBMITTER:] synonym: "N-acetylaminobenzhydrazine" RELATED [SUBMITTER:] synonym: "N-acetylaminobenzhydrazide" RELATED [SUBMITTER:] synonym: "C9H11N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NNC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=DASNIOAINRBXFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2973072 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:52611 name: N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide def: "A carbohydrazide that has formula C16H16N2O5." [] synonym: "2,6-dimethoxybenzoylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "2,6-dimethoxybenzoylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dimethoxybenzoylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "C16H16N2O5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=NHBHUPPOSSJZSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2703116 "Gmelin Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 relationship: has_role CHEBI:52629 [Term] id: CHEBI:52670 name: N'-hexanoyl-2-hydroxybenzohydrazide def: "A 2-hydroxy-substituted benzohydrazide having a hexanoyl group at the N'-position" [] synonym: "N-hexanoylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "N-hexanoylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N'-hexanoyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hexanoylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "H3hshz" RELATED [SUBMITTER:] synonym: "C13H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O3/c1-2-3-4-9-12(17)14-15-13(18)10-7-5-6-8-11(10)16/h5-8,16H,2-4,9H2,1H3,(H,14,17)(H,15,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=HMTBPVKDEXDZCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5556793 "Beilstein Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:41033 name: benzamidine alt_id: CHEBI:41025 alt_id: CHEBI:40917 alt_id: CHEBI:3022 def: "A carboxamidine that has formula C7H8N2." [] synonym: "BENZAMIDINE" EXACT [PDBeChem:] synonym: "benzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzamidine" EXACT [KEGG COMPOUND:] synonym: "phenylamidine" RELATED [ChemIDplus:] synonym: "C7H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PXXJHWLDUBFPOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:124804 "ChEMBL COMPOUND" xref: PDBeChem:BEN "PDBeChem" xref: Beilstein:606020 "Beilstein Registry Number" xref: ChemIDplus:618-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C01784 "KEGG COMPOUND" xref: Gmelin:326011 "Gmelin Registry Number" xref: KEGG COMPOUND:618-39-3 "CAS Registry Number" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38815 name: benzoic anhydride def: "An acyclic carboxylic anhydride that has formula C14H10O3." [] synonym: "phenyl anhydride" RELATED [NIST Chemistry WebBook:] synonym: "benzoyl anhydride" RELATED [ChemIDplus:] synonym: "benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoyl benzoate" RELATED [ChemIDplus:] synonym: "Benzoesaeureanhydrid" RELATED [ChEBI:] synonym: "benzoic acid, anhydride" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "O=C(OC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHIHQLCVLOXUJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:93-97-0 "CAS Registry Number" xref: Beilstein:516726 "Beilstein Registry Number" xref: ChemIDplus:93-97-0 "CAS Registry Number" xref: Gmelin:28856 "Gmelin Registry Number" is_a: CHEBI:36631 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38813 name: benzoximate def: "An organochlorine acaricide that has formula C18H18ClNO5." [] synonym: "(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate" RELATED [ChemIDplus:] synonym: "benzoximate" EXACT [ChemIDplus:] synonym: "benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride" RELATED [ChemIDplus:] synonym: "3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate" RELATED [ChemIDplus:] synonym: "C18H18ClNO5" RELATED FORMULA [ChEBI:] synonym: "CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZMIHNKNQJJVRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2783319 "Beilstein Registry Number" xref: ChemIDplus:29104-30-1 "CAS Registry Number" is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:38815 [Term] id: CHEBI:45265 name: 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one def: "A ring assembly that has formula C18H26N2O5." [] synonym: "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" RELATED [PDBeChem:] synonym: "C18H26N2O5" RELATED FORMULA [ChEBI:] synonym: "CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:221545 "ChEMBL COMPOUND" xref: PDBeChem:RA2 "PDBeChem" xref: Beilstein:8353672 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:38275 is_a: CHEBI:36820 [Term] id: CHEBI:43250 name: 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:46796 name: pentafluorobenzoic acid def: "An organofluorine compound that has formula C7HF5O2." [] synonym: "pentafluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,6-Pentafluorobenzoic acid" RELATED [ChemIDplus:] synonym: "Perfluorobenzoic acid" RELATED [ChemIDplus:] synonym: "C7HF5O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YZERDTREOUSUHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:602-94-8 "CAS Registry Number" xref: ChemIDplus:602-94-8 "CAS Registry Number" xref: Beilstein:2054395 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:37143 [Term] id: CHEBI:39425 name: pentafluorobenzoyl chloride def: "The acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography." [] synonym: "pentafluorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,6-pentafluorobenzoyl chloride" RELATED [ChEBI:] synonym: "C7ClF5O" RELATED FORMULA [ChemIDplus:] synonym: "Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHOHFDYWMPGJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2251-50-5 "CAS Registry Number" xref: Beilstein:2054397 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2251-50-5 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:46796 relationship: has_role CHEBI:59745 [Term] id: CHEBI:41099 name: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid is_a: CHEBI:39430 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25477 [Term] id: CHEBI:47673 name: 2-chloro-5-(5-\{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl\}furan-2-yl)benzoic acid is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:24129 is_a: CHEBI:48891 [Term] id: CHEBI:41325 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzoic acid is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:48891 [Term] id: CHEBI:40479 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid is_a: CHEBI:48435 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:48543 name: benzoyloxy group relationship: is_substituent_group_from CHEBI:30746 is_a: CHEBI:33456 [Term] id: CHEBI:49223 name: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid def: "An oxo carboxylic acid that has formula C11H8O5." [] synonym: "2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Carboxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "2-Cbap" RELATED [ChemIDplus:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85896-59-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:25754 [Term] id: CHEBI:15612 name: trans-2-carboxybenzylidenepyruvic acid alt_id: CHEBI:194 alt_id: CHEBI:10877 alt_id: CHEBI:18557 def: "A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid where the C=C double bond has (E)-configuration." [] synonym: "2-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid" RELATED [ChEBI:] synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "trans-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate" RELATED [UniProt:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01275 "KEGG COMPOUND" is_a: CHEBI:49223 [Term] id: CHEBI:49222 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid def: "The (Z)-isomer of 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] synonym: "(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16149 "KEGG COMPOUND" is_a: CHEBI:49223 relationship: is_conjugate_acid_of CHEBI:58794 [Term] id: CHEBI:40813 name: 4-methoxybenzoic acid alt_id: CHEBI:1889 alt_id: CHEBI:40807 def: "A methoxybenzoic acid that has formula C8H8O3." [] synonym: "4-Anisic acid" RELATED [KEGG COMPOUND:] synonym: "4-Methoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-anisic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methoxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "draconic acid" RELATED [NIST Chemistry WebBook:] synonym: "anisic acid" RELATED [ChemIDplus:] synonym: "4-METHOXYBENZOIC ACID" EXACT [PDBeChem:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:126108 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02519 "KEGG COMPOUND" xref: ChemIDplus:100-09-4 "CAS Registry Number" xref: NIST Chemistry WebBook:100-09-4 "CAS Registry Number" xref: Gmelin:3499 "Gmelin Registry Number" xref: KEGG COMPOUND:100-09-4 "CAS Registry Number" xref: Beilstein:508910 "Beilstein Registry Number" xref: ChemIDplus:1335-08-6 "CAS Registry Number" xref: PDBeChem:ANN "PDBeChem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25238 relationship: is_conjugate_acid_of CHEBI:16639 [Term] id: CHEBI:50116 name: 4-hydroxy-3-octaprenylbenzoic acid def: "A monohydroxybenzoic acid that has formula C47H70O3." [] synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H70O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=UTIBHEBNILDQKX-LQOKPSQISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:1617 [Term] id: CHEBI:31116 name: 3-hexaprenyl-4-hydroxybenzoic acid def: "A monohydroxybenzoic acid that has formula C37H54O3." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13425 "KEGG COMPOUND" xref: ChemIDplus:65848-03-5 "CAS Registry Number" is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:24676 name: hydroxybenzoic acids def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] is_a: CHEBI:22723 is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:23778 name: dihydroxybenzoic acid synonym: "dihydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 [Term] id: CHEBI:32807 name: o-orsellinic acid alt_id: CHEBI:7791 alt_id: CHEBI:25621 def: "A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group." [] synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "orsellic acid" RELATED [ChemIDplus:] synonym: "Orsellinsaeure" RELATED [ChEBI:] synonym: "orsellinic acid" RELATED [ChEBI:] synonym: "4,6-Dihydroxy-o-toluic acid" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxy-6-methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "o-Orsellinic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKYESDOVDKZKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:480-64-8 "CAS Registry Number" xref: Reaxys:2211027 "Reaxys Registry Number" xref: CiteXplore:21879714 "PubMed citation" xref: ChEMBL:603165 "ChEMBL COMPOUND" xref: CiteXplore:4399350 "PubMed citation" xref: CiteXplore:5311576 "PubMed citation" xref: Beilstein:2211027 "Beilstein Registry Number" xref: MetaCyc:CPD-47 "MetaCyc" xref: CiteXplore:20174687 "PubMed citation" xref: CiteXplore:20630753 "PubMed citation" xref: LIPID MAPS:LMPK13010001 "LIPID MAPS instance" xref: CiteXplore:13869400 "PubMed citation" xref: Wikipedia:Orsellinic_acid "Wikipedia" xref: CiteXplore:19666480 "PubMed citation" xref: KEGG COMPOUND:C01839 "KEGG COMPOUND" xref: KEGG COMPOUND:480-64-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:16162 is_a: CHEBI:23778 relationship: has_role CHEBI:26619 is_a: CHEBI:33572 [Term] id: CHEBI:15871 name: o-orsellinate depside alt_id: CHEBI:7792 alt_id: CHEBI:14701 alt_id: CHEBI:25725 def: "A benzoate ester that has formula C16H14O7." [] synonym: "Lecanoric acid" RELATED [ChemIDplus:] synonym: "2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester" RELATED [ChemIDplus:] synonym: "4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lecanoric acid" RELATED [KEGG COMPOUND:] synonym: "Orsellinate depside" RELATED [KEGG COMPOUND:] synonym: "C16H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMSJKZDHNSSEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK13080001 "LIPID MAPS instance" xref: ChEMBL:975758 "ChEMBL COMPOUND" xref: ChemIDplus:480-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C02868 "KEGG COMPOUND" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:32807 relationship: is_conjugate_acid_of CHEBI:57548 [Term] id: CHEBI:16725 name: 2,3-dihydroxy-p-cumic acid alt_id: CHEBI:884 def: "A dihydroxybenzoic acid that has formula C10H12O4." [] synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-isopropylbenzoic acid" RELATED [ChEBI:] synonym: "4-isopropyl-o-pyrocatechuic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy-p-cumate" RELATED [KEGG COMPOUND:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C(O)=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDLAGPONFNQMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:19420-61-2 "CAS Registry Number" xref: Beilstein:2722152 "Beilstein Registry Number" xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28122 is_a: CHEBI:23778 relationship: is_conjugate_acid_of CHEBI:36647 [Term] id: CHEBI:16068 name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid alt_id: CHEBI:19773 alt_id: CHEBI:11654 alt_id: CHEBI:1273 def: "The 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid." [] synonym: "2-Protocatechuoyl phloroglucinolcarboxylate" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4DiOH-6(2,4DiOHBenAcid)BenzAcid" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2-Protocatechoylphloroglucinolcarboxylate" RELATED [KEGG COMPOUND:] synonym: "C14H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3005017 "Beilstein Registry Number" xref: ChEMBL:622557 "ChEMBL COMPOUND" xref: ChemIDplus:30048-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C04524 "KEGG COMPOUND" is_a: CHEBI:23778 is_a: CHEBI:36054 relationship: is_conjugate_acid_of CHEBI:57628 [Term] id: CHEBI:50775 name: 3-decaprenyl-4,5-dihydroxybenzoic acid def: "A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group." [] synonym: "3,4-dihydroxy-5-decaprenylbenzoic acid" RELATED [ChEBI:] synonym: "3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acid" RELATED [ChEBI:] synonym: "all-trans-3-decaprenyl-4,5-dihydroxybenzoic acid" RELATED [ChEBI:] synonym: "all-trans-3,4-dihydroxy-5-decaprenylbenzoic acid" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H86O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWUGDIATLOPBN-BHZQGFRMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR02010034 "LIPID MAPS instance" is_a: CHEBI:23778 is_a: CHEBI:33566 relationship: is_conjugate_acid_of CHEBI:62793 [Term] id: CHEBI:50776 name: 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group." [] synonym: "all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-5-decaprenylbenzoic acid" RELATED [ChEBI:] synonym: "all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoic acid" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCQCNOIKXGNDLX-RDSVHMIISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR02010035 "LIPID MAPS instance" is_a: CHEBI:25238 is_a: CHEBI:25389 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:50775 relationship: is_conjugate_acid_of CHEBI:62796 [Term] id: CHEBI:62788 name: 3-nonaprenyl-4,5-dihydroxybenzoic acid def: "A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group." [] synonym: "all-trans-3-nonaprenyl-4,5-dihydroxybenzoic acid" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:] synonym: "all-trans-3,4-dihydroxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,7,11,15,19,23,27,31,35-nonamethyltetracosa-2,6,10,14,18,22,26,30,34-nonaenyl)-4,5-dihydroxybenzoic acid" RELATED [MetaCyc:] synonym: "C52H78O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=FMSCZYMOUYOENK-OPSRSWOASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9896 "MetaCyc" is_a: CHEBI:23778 is_a: CHEBI:33566 relationship: is_conjugate_acid_of CHEBI:62789 [Term] id: CHEBI:62790 name: 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group." [] synonym: "all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid" RELATED [ChEBI:] synonym: "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid" RELATED [MetaCyc:] synonym: "all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H80O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDPPBYXDOXRDHA-JSGWLJPKSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9898 "MetaCyc" is_a: CHEBI:33853 is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:62788 relationship: is_conjugate_acid_of CHEBI:62791 is_a: CHEBI:25238 [Term] id: CHEBI:25389 name: monohydroxybenzoic acid def: "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring." [] synonym: "monohydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 [Term] id: CHEBI:30816 name: vanillic acid alt_id: CHEBI:9933 alt_id: CHEBI:27278 def: "A methoxybenzoic acid that has formula C8H8O4." [] synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208364 "Beilstein Registry Number" xref: Gmelin:1472811 "Gmelin Registry Number" xref: ChEMBL:297091 "ChEMBL COMPOUND" xref: ChemIDplus:121-34-6 "CAS Registry Number" xref: NIST Chemistry WebBook:121-34-6 "CAS Registry Number" xref: KEGG COMPOUND:121-34-6 "CAS Registry Number" xref: KEGG COMPOUND:C06672 "KEGG COMPOUND" is_a: CHEBI:25389 is_a: CHEBI:25238 relationship: is_conjugate_acid_of CHEBI:16632 [Term] id: CHEBI:46477 name: methyl vanillate def: "A benzoate ester that has formula C9H10O4." [] synonym: "VANILLATE" RELATED [PDBeChem:] synonym: "Methyl 3-methoxy-4-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" RELATED [PDBeChem:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxybenzoic acid methyl ester" RELATED [ChemIDplus:] synonym: "Vanillic acid, methyl ester" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545952 "ChEMBL COMPOUND" xref: Beilstein:1369113 "Beilstein Registry Number" xref: ChemIDplus:3943-74-6 "CAS Registry Number" xref: PDBeChem:VXX "PDBeChem" relationship: has_functional_parent CHEBI:30816 is_a: CHEBI:36054 [Term] id: CHEBI:50778 name: hydroxybenzoic acid def: "A monohydroxybenzoic acid that has a formula of C7H6O3 and consists of benzoic acid with one of the ring hydrogens replaced by a hydroxy group." [] synonym: "hydroxybenzoic acids" RELATED [ChEBI:] synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:16914 name: salicylic acid alt_id: CHEBI:45521 alt_id: CHEBI:26597 alt_id: CHEBI:9006 def: "ortho-Hydroxylated benzoic acid. It is obtained from the bark of the white willow and wintergreen leaves." [] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "2-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem:] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "Salicylic acid" EXACT [KEGG COMPOUND:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69-72-7 "CAS Registry Number" xref: ChEMBL:101362 "ChEMBL COMPOUND" xref: Beilstein:774890 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Wikipedia:Salicylic_Acid "Wikipedia" xref: Reaxys:774890 "Reaxys Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: NIST Chemistry WebBook:69-72-7 "CAS Registry Number" xref: Gmelin:3418 "Gmelin Registry Number" xref: DrugBank:DB00936 "DrugBank" xref: KEGG DRUG:D00097 "KEGG DRUG" xref: PDBeChem:SAL "PDBeChem" xref: KEGG COMPOUND:69-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C00805 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30762 is_a: CHEBI:50778 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:50176 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:26158 [Term] id: CHEBI:39669 name: diflunisal alt_id: CHEBI:39656 alt_id: CHEBI:4538 def: "An organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position." [] synonym: "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolobid" RELATED [ChemIDplus:] synonym: "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Diflunisal" EXACT [KEGG COMPOUND:] synonym: "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid" RELATED [ChemIDplus:] synonym: "5-(2,4-difluorophenyl)salicylic acid" RELATED [ChemIDplus:] synonym: "C13H8F2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:177652 "ChEMBL COMPOUND" xref: Wikipedia:Diflunisal "Wikipedia" xref: KEGG DRUG:D00130 "KEGG DRUG" xref: KEGG COMPOUND:C01691 "KEGG COMPOUND" xref: Reaxys:2654431 "Reaxys Registry Number" xref: ChemIDplus:22494-42-4 "CAS Registry Number" xref: NIST Chemistry WebBook:22494-42-4 "CAS Registry Number" xref: KEGG COMPOUND:22494-42-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:16914 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:15365 name: acetylsalicylic acid alt_id: CHEBI:22203 alt_id: CHEBI:2890 alt_id: CHEBI:22188 alt_id: CHEBI:40705 def: "Benzoic acid carrying an acetoxy group at the 2-position." [] synonym: "o-carboxyphenyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acide 2-(acetyloxy)benzoique" RELATED [IUPAC:] synonym: "Azetylsalizylsaeure" RELATED [ChEBI:] synonym: "acide acetylsalicylique" RELATED INN [ChemIDplus:] synonym: "Acetylsalicylsaeure" RELATED [ChemIDplus:] synonym: "ASA" RELATED [ChemIDplus:] synonym: "Easprin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "acido acetilsalicilico" RELATED INN [NIST Chemistry WebBook:] synonym: "acidum acetylsalicylicum" RELATED INN [NIST Chemistry WebBook:] synonym: "o-acetoxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "O-acetylsalicylic acid" RELATED [ChemIDplus:] synonym: "Aspirin" RELATED [KEGG COMPOUND:] synonym: "2-Acetoxybenzenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "salicylic acid acetate" RELATED [ChemIDplus:] synonym: "Acetylsalicylate" RELATED [KEGG COMPOUND:] synonym: "2-acetoxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-(ACETYLOXY)BENZOIC ACID" RELATED [PDBeChem:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00109 "KEGG DRUG" xref: Wikipedia:Aspirin "Wikipedia" xref: CiteXplore:15590729 "PubMed citation" xref: CiteXplore:11733186 "PubMed citation" xref: CiteXplore:15542410 "PubMed citation" xref: CiteXplore:445303 "PubMed citation" xref: CiteXplore:14753751 "PubMed citation" xref: CiteXplore:11597554 "PubMed citation" xref: Beilstein:779271 "Beilstein Registry Number" xref: CiteXplore:18226435 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: Reaxys:779271 "Reaxys Registry Number" xref: CiteXplore:19386367 "PubMed citation" xref: Gmelin:218864 "Gmelin Registry Number" xref: CiteXplore:18335236 "PubMed citation" xref: CiteXplore:11402787 "PubMed citation" xref: CiteXplore:12852484 "PubMed citation" xref: DrugBank:DB00945 "DrugBank" xref: CiteXplore:21699808 "PubMed citation" xref: ChEMBL:101280 "ChEMBL COMPOUND" xref: ChemIDplus:50-78-2 "CAS Registry Number" xref: CiteXplore:19706045 "PubMed citation" xref: NIST Chemistry WebBook:50-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C01405 "KEGG COMPOUND" xref: KEGG COMPOUND:50-78-2 "CAS Registry Number" xref: PDBeChem:AIN "PDBeChem" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_functional_parent CHEBI:16914 relationship: is_conjugate_acid_of CHEBI:13719 is_a: CHEBI:22723 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35493 is_a: CHEBI:47622 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:49023 relationship: has_role CHEBI:50905 relationship: has_role CHEBI:50249 [Term] id: CHEBI:17637 name: 6-methylsalicylic acid alt_id: CHEBI:1165 alt_id: CHEBI:19649 alt_id: CHEBI:28178 alt_id: CHEBI:20743 alt_id: CHEBI:2218 def: "A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group." [] synonym: "2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Cresotic acid" RELATED [ChemIDplus:] synonym: "6-Hydroxy-o-toluic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-6-methylbenzoic acid" RELATED [ChemIDplus:] synonym: "6-Methylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "Methylsalicylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJMNOSIAGSZBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208693 "Beilstein Registry Number" xref: LIPID MAPS:LMPK13010002 "LIPID MAPS instance" xref: ChemIDplus:567-61-3 "CAS Registry Number" xref: ChEMBL:545079 "ChEMBL COMPOUND" xref: Reaxys:2208693 "Reaxys Registry Number" xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" xref: KEGG COMPOUND:567-61-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:33853 is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:36658 [Term] id: CHEBI:38703 name: isopropyl salicylate def: "A benzoate ester that is the isopropyl ester of salicylic acid." [] synonym: "1-methylethyl 2-hydroxybenzoate" RELATED [IUPAC:] synonym: "Salicylic acid, isopropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "propan-2-yl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Iso-propyl salicylate" RELATED [NIST Chemistry WebBook:] synonym: "Isopropyl o-hydroxybenzoate" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YEULQIJMIOWCHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:607-85-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: NIST Chemistry WebBook:607-85-2 "CAS Registry Number" xref: Beilstein:2615569 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:36054 [Term] id: CHEBI:53648 name: 2-hydroxy-3,5-dinitrobenzoic acid def: "A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions." [] synonym: "3,5-Dinitrosalicylate" RELATED [ChemIDplus:] synonym: "o-dinitrocarboxylphenol" RELATED [ChEBI:] synonym: "3,5-Dinitro-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "o-DNCP" RELATED [ChEBI:] synonym: "3,5-Dinitrosalicylic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LWFUFLREGJMOIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:609-99-4 "CAS Registry Number" xref: ChemIDplus:609-99-4 "CAS Registry Number" xref: Beilstein:2220661 "Beilstein Registry Number" xref: Gmelin:5309 "Gmelin Registry Number" xref: CiteXplore:6182245 "PubMed citation" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:35716 is_a: CHEBI:25389 [Term] id: CHEBI:34918 name: phenyl salicylate def: "Phenyl ester of salicylic acid." [] synonym: "2-Phenoxycarbonylphenol" RELATED [ChemIDplus:] synonym: "Phenyl-2-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "Phenol salicylate" RELATED [ChemIDplus:] synonym: "phenyl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-benzoic acid phenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C13H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:393969 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:863100 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:118-55-8 "CAS Registry Number" xref: Gmelin:219822 "Gmelin Registry Number" xref: ChemIDplus:118-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C14163 "KEGG COMPOUND" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:20141 name: 3-methylsalicylic acid def: "A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position." [] synonym: "Cresotinic acid" RELATED [ChemIDplus:] synonym: "o-Homosalicylic acid" RELATED [ChemIDplus:] synonym: "3-Methyl-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "acide hydroxytoluique" RELATED INN [ChemIDplus:] synonym: "Homosalicylic acid" RELATED [ChemIDplus:] synonym: "Hydroxytoluylsaeure" RELATED [ChemIDplus:] synonym: "3-MS" RELATED [ChemIDplus:] synonym: "2-Hydroxy-m-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-Cresotinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-m-toluic acid" RELATED [ChemIDplus:] synonym: "hydroxytoluic acid" RELATED INN [ChemIDplus:] synonym: "2,3-Cresotinic acid" RELATED [ChemIDplus:] synonym: "o-Cresotic acid" RELATED [ChemIDplus:] synonym: "3-Methylsalicylsaeure" RELATED [ChemIDplus:] synonym: "o-Cresotinic acid" RELATED [ChemIDplus:] synonym: "Cresotic acid" RELATED [ChemIDplus:] synonym: "acido hidroxitoluico" RELATED INN [ChemIDplus:] synonym: "2-Hydroxy-3-methylbenzoic acid" RELATED [ChemIDplus:] synonym: "acidum hydroxytoluicum" RELATED INN [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83-40-9 "CAS Registry Number" xref: KEGG COMPOUND:C14088 "KEGG COMPOUND" xref: Reaxys:2086811 "Reaxys Registry Number" xref: ChEMBL:616163 "ChEMBL COMPOUND" xref: ChemIDplus:83-40-9 "CAS Registry Number" is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:20415 name: 4-hydroxymethylsalicylic acid def: "A hydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position." [] synonym: "2-hydroxy-4-(hydroxymethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxymethyl-2-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "2-Hydroxy-4-hydroxymethylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DSQWHAJLUOQMFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:106420-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C14109 "KEGG COMPOUND" xref: Reaxys:15728199 "Reaxys Registry Number" is_a: CHEBI:24676 is_a: CHEBI:16914 [Term] id: CHEBI:20450 name: 4-methylsalicylic acid def: "A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position." [] synonym: "m-Homosalicylic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxy-p-toluic acid" RELATED [ChemIDplus:] synonym: "m-Cresotinic acid" RELATED [ChemIDplus:] synonym: "gamma-Cresotic acid" RELATED [ChemIDplus:] synonym: "2,4-Cresotic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Methyl-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "gamma-cresotic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Cresotic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-4-methylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxy-4-methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJESAXZANHETJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-85-1 "CAS Registry Number" xref: KEGG COMPOUND:50-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C14103 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-85-1 "CAS Registry Number" xref: Reaxys:2208140 "Reaxys Registry Number" xref: ChEMBL:1162526 "ChEMBL COMPOUND" is_a: CHEBI:25389 is_a: CHEBI:16914 [Term] id: CHEBI:31832 name: methyl salicylate def: "A benzoate ester that is the methyl ester of salicylic acid." [] synonym: "Betula oil" RELATED [ChemIDplus:] synonym: "Teaberry oil" RELATED [ChemIDplus:] synonym: "2-Carbomethoxyphenol" RELATED [ChemIDplus:] synonym: "2-Hydroxybenzoic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl o-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "Oil of wintergreen" RELATED [ChemIDplus:] synonym: "Sweet birch oil" RELATED [ChemIDplus:] synonym: "Natural wintergreen oil" RELATED [ChemIDplus:] synonym: "Gaultheria oil" RELATED [ChemIDplus:] synonym: "Methyl 2-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "Spicewood Oil" RELATED [ChemIDplus:] synonym: "2-(Methoxycarbonyl)phenol" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119-36-8 "CAS Registry Number" xref: CiteXplore:21287406 "PubMed citation" xref: NIST Chemistry WebBook:119-36-8 "CAS Registry Number" xref: CiteXplore:21609308 "PubMed citation" xref: Wikipedia:Methyl_salicylate "Wikipedia" xref: KEGG COMPOUND:C12305 "KEGG COMPOUND" xref: CiteXplore:21249432 "PubMed citation" xref: CiteXplore:21327960 "PubMed citation" xref: CiteXplore:21936953 "PubMed citation" xref: KEGG COMPOUND:119-36-8 "CAS Registry Number" xref: CiteXplore:21404848 "PubMed citation" xref: Reaxys:971516 "Reaxys Registry Number" xref: CiteXplore:21790190 "PubMed citation" xref: KEGG DRUG:D01087 "KEGG DRUG" xref: ChEMBL:278495 "ChEMBL COMPOUND" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:16914 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:24850 [Term] id: CHEBI:30764 name: 3-hydroxybenzoic acid alt_id: CHEBI:20064 alt_id: CHEBI:1538 alt_id: CHEBI:39892 def: "A hydroxybenzoic acid that has formula C7H6O3." [] synonym: "m-salicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXYBENZOIC ACID" EXACT [PDBeChem:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:206021 "ChEMBL COMPOUND" xref: Beilstein:508160 "Beilstein Registry Number" xref: NIST Chemistry WebBook:99-06-9 "CAS Registry Number" xref: ChemIDplus:99-06-9 "CAS Registry Number" xref: Gmelin:3338 "Gmelin Registry Number" xref: KEGG COMPOUND:C00587 "KEGG COMPOUND" xref: KEGG COMPOUND:99-06-9 "CAS Registry Number" xref: PDBeChem:3HB "PDBeChem" is_a: CHEBI:50778 relationship: is_conjugate_acid_of CHEBI:16193 [Term] id: CHEBI:30763 name: 4-hydroxybenzoic acid alt_id: CHEBI:1858 alt_id: CHEBI:20398 alt_id: CHEBI:44949 def: "A derivative of benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." [] synonym: "p-salicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "P-HYDROXYBENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:99-96-7 "CAS Registry Number" xref: ChEMBL:113633 "ChEMBL COMPOUND" xref: Gmelin:3102 "Gmelin Registry Number" xref: ChemIDplus:99-96-7 "CAS Registry Number" xref: Beilstein:970950 "Beilstein Registry Number" xref: KEGG COMPOUND:99-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C00156 "KEGG COMPOUND" xref: PDBeChem:PHB "PDBeChem" is_a: CHEBI:50778 relationship: is_conjugate_acid_of CHEBI:17879 [Term] id: CHEBI:53685 name: 3,5-dichloro-4-hydroxybenzoic acid def: "A derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring." [] synonym: "DiClHBz" RELATED [ChEBI:] synonym: "3,5-dichloro-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AULKDLUOQCUNOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:53686 relationship: has_functional_parent CHEBI:30763 [Term] id: CHEBI:61122 name: 3-geranyl-4-hydroxybenzoic acid def: "A monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position." [] synonym: "3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HKIMBCGCVPYUTJ-NTUHNPAUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15568762 "PubMed citation" xref: Reaxys:2853541 "Reaxys Registry Number" xref: CiteXplore:19392660 "PubMed citation" xref: ChEMBL:583544 "ChEMBL COMPOUND" is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:60878 [Term] id: CHEBI:61281 name: 5-nitrosalicylic acid def: "A monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group." [] synonym: "2-hydroxy-5-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "anilotic acid" RELATED [ChemIDplus:] synonym: "5-nitro-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccc1O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2213719 "Reaxys Registry Number" xref: ChemIDplus:96-97-9 "CAS Registry Number" xref: CiteXplore:20081004 "PubMed citation" is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:61268 [Term] id: CHEBI:267413 name: balsalazide def: "A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond." [] synonym: "balsalazide" RELATED INN [ChemIDplus:] synonym: "balsalazidum" RELATED INN [ChemIDplus:] synonym: "(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "balsalazido" RELATED [ChemIDplus:] synonym: "balsalazida" RELATED INN [ChemIDplus:] synonym: "5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid" RELATED [ChEBI:] synonym: "3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid" RELATED [ChEBI:] synonym: "C17H15N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80573-04-2 "CAS Registry Number" xref: DrugBank:DB01014 "DrugBank" xref: Patent:GB2080796 "Patent" xref: Beilstein:8081576 "Beilstein Registry Number" xref: Patent:US4412992 "Patent" xref: KEGG DRUG:D07488 "KEGG DRUG" xref: Wikipedia:Balsalazide "Wikipedia" relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:55324 relationship: is_conjugate_acid_of CHEBI:59165 is_a: CHEBI:25389 [Term] id: CHEBI:63798 name: 3-hydroxy-4-methoxybenzoic acid def: "A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3." [] synonym: "Isovanillic acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acide isovanillique" RELATED [ChemIDplus:] synonym: "3-hydroxy-p-anisic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxyanisic acid" RELATED [ChemIDplus:] synonym: "C8H8O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LBKFGYZQBSGRHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:645-08-9 "CAS Registry Number" xref: ChEMBL:243212 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:645-08-9 "CAS Registry Number" xref: Reaxys:2208365 "Reaxys Registry Number" xref: ChemIDplus:2208365 "Beilstein Registry Number" is_a: CHEBI:25238 is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:63797 [Term] id: CHEBI:64136 name: 3-decaprenyl-4-hydroxybenzoic acid def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group." [] synonym: "3-Decaprenyl-4-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "Pphb-10" RELATED [ChemIDplus:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H86O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=CMPNJZREBHCPHN-LTNIBBDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2916849 "PubMed citation" xref: CiteXplore:836803 "PubMed citation" xref: CiteXplore:2347426 "PubMed citation" xref: ChemIDplus:636-57-7 "CAS Registry Number" is_a: CHEBI:25389 is_a: CHEBI:33853 [Term] id: CHEBI:27115 name: trihydroxybenzoic acid synonym: "trihydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 [Term] id: CHEBI:30778 name: gallic acid alt_id: CHEBI:5268 alt_id: CHEBI:24180 def: "A trihydroxybenzoic acid that has formula C7H6O5." [] synonym: "3,4,5-trihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-Trihydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "Pyrogallol-5-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Gallic acid" EXACT [KEGG COMPOUND:] synonym: "3,4,5-trihydroxybenzoic acid" RELATED [ChEBI:] synonym: "C7H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2050274 "Beilstein Registry Number" xref: ChemIDplus:149-91-7 "CAS Registry Number" xref: NIST Chemistry WebBook:149-91-7 "CAS Registry Number" xref: Gmelin:27336 "Gmelin Registry Number" xref: ChEMBL:158428 "ChEMBL COMPOUND" xref: KEGG COMPOUND:149-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C01424 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16918 is_a: CHEBI:27115 [Term] id: CHEBI:30814 name: digallic acid alt_id: CHEBI:4543 alt_id: CHEBI:23723 def: "A benzoate ester that has formula C14H10O9." [] synonym: "Gallic acid 3-monogallate" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Digallic acid" EXACT [KEGG COMPOUND:] synonym: "C14H10O9" RELATED FORMULA [ChEBI:] synonym: "C14H10O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2177723 "Beilstein Registry Number" xref: ChEMBL:391110 "ChEMBL COMPOUND" xref: ChemIDplus:536-08-3 "CAS Registry Number" xref: KEGG COMPOUND:536-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C01572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:36054 relationship: is_conjugate_acid_of CHEBI:17866 [Term] id: CHEBI:28647 name: 3-O-methylgallic acid alt_id: CHEBI:1615 def: "A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted to the corresponding methyl ether." [] synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [ChemIDplus:] synonym: "gallic acid 3-methyl ether" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2695762 "Reaxys Registry Number" xref: ChemIDplus:3934-84-7 "CAS Registry Number" xref: Beilstein:2695762 "Beilstein Registry Number" xref: KEGG COMPOUND:C05616 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 relationship: is_conjugate_acid_of CHEBI:19950 is_a: CHEBI:33566 is_a: CHEBI:22723 [Term] id: CHEBI:37576 name: gallate ester synonym: "gallate esters" RELATED [ChEBI:] synonym: "gallate ester" EXACT [ChEBI:] relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:36054 [Term] id: CHEBI:4806 name: (-)-epigallocatechin 3-gallate def: "A gallate ester that has formula C22H18O11." [] synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "EGCG" RELATED [ChemIDplus:] synonym: "(-)-Epigallocatechin-3-o-gallate" RELATED [ChemIDplus:] synonym: "Epigallocatechin 3-gallate" RELATED [KEGG COMPOUND:] synonym: "C22H18O11" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMBWREPUVVBILR-WIYYLYMNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:989-51-5 "CAS Registry Number" xref: Beilstein:3658838 "Beilstein Registry Number" xref: ChEMBL:167987 "ChEMBL COMPOUND" xref: ChemIDplus:989-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C09731 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42255 is_a: CHEBI:37576 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22586 [Term] id: CHEBI:9522 name: theogallin def: "A gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group)." [] synonym: "Theogallin" EXACT [KEGG COMPOUND:] synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDPLFHGGZNSKDS-FTBFGRRBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3169213 "Reaxys Registry Number" xref: CiteXplore:17910815 "PubMed citation" xref: KEGG COMPOUND:17365-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C10834 "KEGG COMPOUND" xref: Beilstein:2226689 "Beilstein Registry Number" xref: CiteXplore:17725856 "PubMed citation" relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:37576 relationship: has_functional_parent CHEBI:17521 is_a: CHEBI:25384 is_a: CHEBI:26878 [Term] id: CHEBI:49215 name: galloyl alpha-D-glucose synonym: "galloyl alpha-D-glucoses" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17925 relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:35436 [Term] id: CHEBI:479 name: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose def: "A galloyl alpha-D-glucose that has formula C34H28O22." [] synonym: "1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-Tetragalloyl-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFLTYUCKJRFDOU-UEKZKNBCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:132023-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C10243 "KEGG COMPOUND" xref: ChEMBL:446439 "ChEMBL COMPOUND" is_a: CHEBI:49215 [Term] id: CHEBI:24183 name: galloyl beta-D-glucose def: "A class of beta-D-glucose compounds having an unspecified number of O-galloyl groups in undeined positions." [] synonym: "galloyl beta-D-glucoses" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:15903 relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:22798 [Term] id: CHEBI:18082 name: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose alt_id: CHEBI:11132 alt_id: CHEBI:477 alt_id: CHEBI:18854 def: "A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions." [] synonym: "1,2,3,4,6-Pgg" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)" RELATED [ChemIDplus:] synonym: "1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentagalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C41H32O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYNZEYHSMRWBK-NIKIMHBISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14937-32-7 "CAS Registry Number" xref: ChEMBL:446282 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04576 "KEGG COMPOUND" xref: KEGG COMPOUND:14937-32-7 "CAS Registry Number" xref: Beilstein:79674 "Beilstein Registry Number" is_a: CHEBI:24183 [Term] id: CHEBI:17527 name: 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose alt_id: CHEBI:11134 alt_id: CHEBI:18858 alt_id: CHEBI:481 def: "A galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions." [] synonym: "1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,6-tetrakis-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RATQVALKDAUZBW-XPMKZLBQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584793 "ChEMBL COMPOUND" xref: Beilstein:3584855 "Beilstein Registry Number" xref: KEGG COMPOUND:C04516 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:27395 name: 1,2,6-tris-O-galloyl-beta-D-glucose alt_id: CHEBI:18976 alt_id: CHEBI:649 def: "A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions." [] synonym: "1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O,2-O,6-O-Trigalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C27H24O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLENXGNWVNSBQG-VFTFQOQOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4228809 "Beilstein Registry Number" xref: ChEMBL:562871 "ChEMBL COMPOUND" xref: KEGG COMPOUND:79886-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C04360 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:24183 [Term] id: CHEBI:15723 name: 1,6-bis-O-galloyl-beta-D-glucose alt_id: CHEBI:650 alt_id: CHEBI:11211 alt_id: CHEBI:18977 def: "A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions." [] synonym: "1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O,6-O-Digalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1-O,6-O-digalloyl-beta-D-glucose" RELATED [ChEBI:] synonym: "C20H20O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYGRISUQIZNHGM-IVABAYMNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584790 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04101 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:15834 name: 1-O-galloyl-beta-D-glucose alt_id: CHEBI:655 alt_id: CHEBI:18984 alt_id: CHEBI:11255 alt_id: CHEBI:11217 alt_id: CHEBI:11210 def: "A galloyl-beta-D-glucose compound having a galloyl group at the 1-position." [] synonym: "1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Galloyl-beta-glucose" RELATED [KEGG COMPOUND:] synonym: "beta-Glucogallin" RELATED [KEGG COMPOUND:] synonym: "1-O-Galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "1-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "C13H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDVRUDXLQBVIKP-HQHREHCSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:582177 "ChEMBL COMPOUND" xref: KEGG COMPOUND:554-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C01158 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:296881 name: 3,4-dimethoxybenzoic acid def: "A benzoic acid derivative carrying 3- and 4-methoxy substituents." [] synonym: "3,4-dimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Veratrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Dimethoxybenzoic acid" EXACT [ChemIDplus:] synonym: "3,4-Dimethylprotocatechuic acid" RELATED [ChemIDplus:] synonym: "Dimethylprotocatechuic acid" RELATED [ChemIDplus:] synonym: "Veratric acid" RELATED [ChemIDplus:] synonym: "Veratrumenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DAUAQNGYDSHRET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:93-07-2 "CAS Registry Number" xref: ChemIDplus:93-07-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: Beilstein:518285 "Beilstein Registry Number" xref: Gmelin:1007934 "Gmelin Registry Number" is_a: CHEBI:22723 relationship: has_parent_hydride CHEBI:30746 [Term] id: CHEBI:454991 name: 3,4,5-trimethoxybenzoic acid def: "A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents." [] synonym: "3,4,5-trimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Eudesmic acid" RELATED [ChemIDplus:] synonym: "Tri-O-methylgallic acid" RELATED [ChemIDplus:] synonym: "Trimethylgallic acid" RELATED [NIST Chemistry WebBook:] synonym: "Gallic acid trimethyl ether" RELATED [ChemIDplus:] synonym: "5-methoxy-veratric acid" RELATED [ChemIDplus:] synonym: "C10H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSOFNCYXJUNBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3377143 "PubMed citation" xref: Beilstein:884655 "Beilstein Registry Number" xref: NIST Chemistry WebBook:118-41-2 "CAS Registry Number" xref: ChemIDplus:118-41-2 "CAS Registry Number" is_a: CHEBI:22723 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:58989 is_a: CHEBI:51683 [Term] id: CHEBI:262350 name: 4-nitrobenzoic acid def: "A nitrobenzoic acid having the nitro group at the 4-position." [] synonym: "4-Nitrodracylic acid" RELATED [ChemIDplus:] synonym: "4-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Nitrobenzoic acid" RELATED [ChemIDplus:] synonym: "p-Nitrodracylic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-Carboxy-4-nitrobenzene" RELATED [ChemIDplus:] synonym: "p-Nitrobenzenecarboxylic acid" RELATED [ChemIDplus:] synonym: "Nitrodracylic acid" RELATED [ChemIDplus:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTLNPYWUJOZPPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:973593 "Beilstein Registry Number" xref: NIST Chemistry WebBook:62-23-7 "CAS Registry Number" xref: ChemIDplus:62-23-7 "CAS Registry Number" xref: Gmelin:240788 "Gmelin Registry Number" is_a: CHEBI:25553 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:50688 name: metronidazole benzoate def: "A benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole." [] synonym: "Benzoylmetronidazole" RELATED [ChemIDplus:] synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:] synonym: "Flagyl S" RELATED BRAND_NAME [ChEBI:] synonym: "Flegyl" RELATED BRAND_NAME [DrugBank:] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate" RELATED [ChemIDplus:] synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:] synonym: "C13H13N3O4" RELATED FORMULA [ChemIDplus:] synonym: "C13H13N3O4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(n1CCOC(=O)c1ccccc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CUUCCLJJOWSASK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13182-89-3 "CAS Registry Number" xref: CiteXplore:3759732 "PubMed citation" xref: ChEMBL:990056 "ChEMBL COMPOUND" xref: CiteXplore:10529896 "PubMed citation" xref: CiteXplore:22393879 "PubMed citation" xref: CiteXplore:8188787 "PubMed citation" xref: CiteXplore:7028437 "PubMed citation" xref: Reaxys:621902 "Reaxys Registry Number" xref: CiteXplore:7104172 "PubMed citation" xref: Beilstein:621902 "Beilstein Registry Number" xref: DrugBank:DB00916 "DrugBank" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:6909 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:50685 relationship: has_role CHEBI:50266 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:64811 name: 2,4-dimethylbenzoic acid synonym: "Cc1ccc(C(O)=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=BKYWPNROPGQIFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64812 [Term] id: CHEBI:64818 name: 3,4-dimethylbenzoic acid synonym: "Cc1ccc(cc1C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVAJFQBSDUNQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64820 [Term] id: CHEBI:64821 name: 3,5-dimethylbenzoic acid synonym: "Cc1cc(C)cc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMVOQQDNEYOJOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64822 [Term] id: CHEBI:64823 name: 2,3-dimethylbenzoic acid synonym: "Cc1cccc(C(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RIZUCYSQUWMQLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64824 [Term] id: CHEBI:64825 name: 2,5-dimethylbenzoic acid synonym: "Cc1ccc(C)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRHNAFEYMSXRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64826 [Term] id: CHEBI:64827 name: 2,6-dimethylbenzoic acid synonym: "Cc1cccc(C)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HCBHQDKBSKYGCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64810 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64828 [Term] id: CHEBI:64830 name: 2,4,6-trimethylbenzoic acid synonym: "Cc1cc(C)c(C(O)=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFIRKXTFQCCKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64829 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:64832 [Term] id: CHEBI:23412 name: cumic acid synonym: "cumic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:28122 name: p-cumic acid alt_id: CHEBI:10621 alt_id: CHEBI:23411 def: "A cumic acid that has formula C10H12O2." [] synonym: "4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Isopropylbenzoic acid" RELATED [ChemIDplus:] synonym: "4-Isopropylbenzoic acid" RELATED [ChemIDplus:] synonym: "Cumic acid" RELATED [ChemIDplus:] synonym: "Cuminic acid" RELATED [ChemIDplus:] synonym: "4-(1-Methylethyl)benzoic acid" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907514 "Beilstein Registry Number" xref: ChEMBL:287572 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:536-66-3 "CAS Registry Number" xref: ChemIDplus:536-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" xref: KEGG COMPOUND:536-66-3 "CAS Registry Number" is_a: CHEBI:23412 relationship: is_conjugate_acid_of CHEBI:25822 [Term] id: CHEBI:23984 name: ethoxybenzoic acid synonym: "ethoxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:25238 name: methoxybenzoic acid def: "Any benzoic acid carrying one or more methoxy substituents." [] synonym: "methoxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:421840 name: O-methylsalicylic acid def: "The methyl ether of salicylic acid." [] synonym: "2-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-anisic acid" RELATED [ChEBI:] synonym: "2-Methoxy-benzoic acid" RELATED [ChEMBL:] synonym: "2-Anisic acid" RELATED [ChemIDplus:] synonym: "Salicylic acid methyl ether" RELATED [ChemIDplus:] synonym: "ortho-methoxybenzoic acid" RELATED [ChEBI:] synonym: "o-Methoxybenzoic acid" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:509929 "Beilstein Registry Number" xref: NIST Chemistry WebBook:579-75-9 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:3425858 "PubMed citation" xref: ChemIDplus:579-75-9 "CAS Registry Number" is_a: CHEBI:25238 relationship: has_role CHEBI:35475 relationship: is_conjugate_acid_of CHEBI:59128 [Term] id: CHEBI:25280 name: methylbenzoic acid synonym: "methylbenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:36632 name: o-toluic acid alt_id: CHEBI:10610 alt_id: CHEBI:19782 def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "Orthotoluic acid" RELATED [ChEBI:] synonym: "2-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Toluylic acid" RELATED [ChEBI:] synonym: "o-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "2-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-toluic acid" RELATED [ChEBI:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:118-90-1 "CAS Registry Number" xref: ChEMBL:288167 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:118-90-1 "CAS Registry Number" xref: Beilstein:1072103 "Beilstein Registry Number" xref: KEGG COMPOUND:C07215 "KEGG COMPOUND" xref: KEGG COMPOUND:118-90-1 "CAS Registry Number" is_a: CHEBI:25280 relationship: is_conjugate_acid_of CHEBI:28872 [Term] id: CHEBI:36635 name: p-toluic acid alt_id: CHEBI:20482 alt_id: CHEBI:47121 alt_id: CHEBI:9623 def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "p-Toluylic acid" RELATED [ChemIDplus:] synonym: "p-Carboxytoluene" RELATED [ChemIDplus:] synonym: "4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Toluic acid" RELATED [ChemIDplus:] synonym: "p-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "para-Toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "Toluenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "4-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "p-Toluic acid" EXACT [KEGG COMPOUND:] synonym: "Crithminic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507600 "Beilstein Registry Number" xref: ChemIDplus:99-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:99-94-5 "CAS Registry Number" xref: ChEMBL:125715 "ChEMBL COMPOUND" xref: KEGG COMPOUND:99-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C01454 "KEGG COMPOUND" is_a: CHEBI:25280 relationship: is_conjugate_acid_of CHEBI:28856 [Term] id: CHEBI:10589 name: m-toluic acid def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "m-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "3-toluic acid" RELATED [ChemIDplus:] synonym: "meta-Toluic acid" RELATED [ChemIDplus:] synonym: "beta-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Toluylic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Bethylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07211 "KEGG COMPOUND" xref: Beilstein:970526 "Beilstein Registry Number" xref: ChEMBL:205660 "ChEMBL COMPOUND" xref: ChemIDplus:99-04-7 "CAS Registry Number" xref: KEGG COMPOUND:99-04-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:28795 is_a: CHEBI:25280 [Term] id: CHEBI:25553 name: nitrobenzoic acid synonym: "nitrobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:36054 name: benzoate ester def: "Esters of benzoic acid or substituted benzoic acids." [] synonym: "benzoate esters" RELATED [ChEBI:] synonym: "benzoate ester" EXACT [ChEBI:] synonym: "benzoic acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:22723 is_a: CHEBI:62732 [Term] id: CHEBI:41237 name: benzyl benzoate alt_id: CHEBI:31267 alt_id: CHEBI:41230 def: "A benzoate ester that has formula C14H12O2." [] synonym: "Benylate" RELATED [ChemIDplus:] synonym: "benzyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "phenylmethyl benzoate" RELATED [ChemIDplus:] synonym: "benzoic acid, phenylmethyl ester" RELATED [ChemIDplus:] synonym: "BENZOIC ACID PHENYLMETHYLESTER" RELATED [PDBeChem:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "O=C(OCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:330966 "ChEMBL COMPOUND" xref: Wikipedia:Benzyl_Benzoate "Wikipedia" xref: NIST Chemistry WebBook:120-51-4 "CAS Registry Number" xref: Gmelin:261816 "Gmelin Registry Number" xref: KEGG DRUG:D01138 "KEGG DRUG" xref: KEGG COMPOUND:120-51-4 "CAS Registry Number" xref: ChemIDplus:120-51-4 "CAS Registry Number" xref: Beilstein:2049280 "Beilstein Registry Number" xref: PDBeChem:BZM "PDBeChem" relationship: has_role CHEBI:36053 is_a: CHEBI:36054 [Term] id: CHEBI:34034 name: tert-butyl benzoate def: "A benzoate ester that has formula C11H14O2." [] synonym: "tert-butyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylcarbinol benzoate" RELATED [NIST Chemistry WebBook:] synonym: "tert-Butyl benzoate" EXACT [KEGG COMPOUND:] synonym: "benzoic acid tert-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid 1,1-dimethylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "1,1-Dimethylethyl benzoate" RELATED [KEGG COMPOUND:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYDRKKWPKKEMNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:774-65-2 "CAS Registry Number" xref: Beilstein:2042392 "Beilstein Registry Number" xref: NIST Chemistry WebBook:774-65-2 "CAS Registry Number" xref: ChemIDplus:774-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C14709 "KEGG COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:34327 name: 3-(dimethylamino)propyl benzoate def: "A benzoate ester that has formula C12H17NO2." [] synonym: "3-(Dimethylamino)propyl benzoate" EXACT [KEGG COMPOUND:] synonym: "3-(dimethylamino)propyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCOC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFRSDYVPRIFOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25314-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C14168 "KEGG COMPOUND" xref: Beilstein:2049451 "Beilstein Registry Number" xref: ChEMBL:1095446 "ChEMBL COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:18162 name: nonaprenyl 4-hydroxybenzoate alt_id: CHEBI:7618 alt_id: CHEBI:14665 alt_id: CHEBI:25583 def: "A benzoate ester that has formula C52H78O3." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "C52H78O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXNPXUQGCNFPX-RTPSYSNVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03885 "KEGG COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:34633 name: cholesta-5,7-dien-3beta-ol benzoate def: "A benzoate ester that has formula C34H48O2." [] synonym: "Delta(5,7)-cholesteryl benzoate" RELATED [ChemIDplus:] synonym: "cholesta-5,7-dien-3beta-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-dehydrocholesteryl benzoate" RELATED [ChemIDplus:] synonym: "3beta-benzoyloxycholesta-5,7-diene" RELATED [ChemIDplus:] synonym: "Cholesta-5,7-dien-3beta-ol benzoate" EXACT [KEGG COMPOUND:] synonym: "7-Dehydrocholesterol benzoate" RELATED [KEGG COMPOUND:] synonym: "C34H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHOQNBAZWVTKFK-BVBBTSNESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3227137 "Beilstein Registry Number" xref: KEGG COMPOUND:C14673 "KEGG COMPOUND" xref: ChemIDplus:1182-06-5 "CAS Registry Number" xref: KEGG COMPOUND:1182-06-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17759 is_a: CHEBI:36054 [Term] id: CHEBI:43522 name: ethyl 4-\{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:43450 name: ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:43622 name: ethyl 4-\{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:48524 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate def: "A benzoate ester that has formula C26H19Cl4NO4." [] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[2-(2,6-dichlorophenyl)-6-quinolinyl]methyl}-2-(methyloxy)-2-oxoethyl 2,6-dichlorobenzoate" RELATED [Patent:] synonym: "C26H19Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H19Cl4NO4/c1-34-25(32)22(35-26(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22,25,32H,13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAAZMYEEXPXTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:36054 [Term] id: CHEBI:47500 name: methyl 2-\{[5-(\{3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl\}amino)pentyl]oxy\}-6-hydroxybenzoate is_a: CHEBI:37716 is_a: CHEBI:36054 is_a: CHEBI:48891 is_a: CHEBI:36683 [Term] id: CHEBI:52073 name: parbenate def: "A benzoate ester that has formula C11H15NO2." [] synonym: "Ethyl-p-Dimethylaminobenzoate" RELATED [ChEBI:] synonym: "ethyl 4-(dimethylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZUGPQWGEGAKET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10287-53-3 "CAS Registry Number" xref: ChemIDplus:10287-53-3 "CAS Registry Number" xref: Beilstein:2210233 "Beilstein Registry Number" is_a: CHEBI:36054 [Term] id: CHEBI:116735 name: benzocaine alt_id: CHEBI:3030 def: "A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina." [] synonym: "Benzocaina" RELATED INN [ChemIDplus:] synonym: "Benzocainum" RELATED INN [ChemIDplus:] synonym: "Benzocaine" RELATED INN [ChemIDplus:] synonym: "4-aminobenzoic acid ethyl ester" RELATED [ChEBI:] synonym: "p-Carbethoxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl p-aminophenylcarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl aminobenzoate" RELATED [KEGG COMPOUND:] synonym: "p-Ethoxycarboxylic aniline" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "Amben ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(Ethoxycarbonyl)aniline" RELATED [NIST Chemistry WebBook:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Benzocaine "Wikipedia" xref: DrugBank:DB01086 "DrugBank" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: KEGG DRUG:D00552 "KEGG DRUG" xref: CiteXplore:21616561 "PubMed citation" xref: ChEMBL:10866370 "PubMed citation" xref: KEGG COMPOUND:94-09-7 "CAS Registry Number" xref: KEGG COMPOUND:C07527 "KEGG COMPOUND" xref: ChemIDplus:94-09-7 "CAS Registry Number" xref: Beilstein:638434 "Beilstein Registry Number" xref: NIST Chemistry WebBook:94-09-7 "CAS Registry Number" xref: CiteXplore:1155304 "PubMed citation" is_a: CHEBI:36054 relationship: has_role CHEBI:48425 [Term] id: CHEBI:9468 name: tetracaine alt_id: CHEBI:132027 def: "A local ester anaesthetic (ester caine) in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; used for surface and spinal anesthesia." [] synonym: "2-(dimethylamino)ethyl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracainum" RELATED INN [ChemIDplus:] synonym: "tetracaine" RELATED INN [ChemIDplus:] synonym: "p-Butylaminobenzoyl-2-dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "2-(Dimethylamino)ethyl p-(butylamino)benzoate" RELATED [ChemIDplus:] synonym: "Diaethylaminoaethanol ester der p-butylaminobenzoesaeure" RELATED [ChemIDplus:] synonym: "tetracaina" RELATED INN [ChemIDplus:] synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNc1ccc(cc1)C(=O)OCCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00551 "KEGG DRUG" xref: ChemIDplus:94-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C07526 "KEGG COMPOUND" xref: Beilstein:2216051 "Beilstein Registry Number" xref: Wikipedia:Tetracaine "Wikipedia" xref: NIST Chemistry WebBook:94-24-6 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:36054 relationship: has_role CHEBI:36333 [Term] id: CHEBI:63312 name: O-benzoylecgonine 5-carboxypentyl ester def: "An azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively." [] synonym: "GNC" RELATED [ChEBI:] synonym: "6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GNC hapten" RELATED [ChEBI:] synonym: "ecgonine benzoate 5-carboxypentyl ester" RELATED [ChEBI:] synonym: "C22H29NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SORJFXHTZLIBBZ-HLNWXESRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9957318 "Reaxys Registry Number" xref: CiteXplore:11469854 "PubMed citation" is_a: CHEBI:38295 relationship: has_functional_parent CHEBI:4743 is_a: CHEBI:25384 is_a: CHEBI:36054 relationship: has_role CHEBI:59174 [Term] id: CHEBI:41001 name: ecgonine benzoate def: "A carboxylic acid metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases." [] synonym: "O-benzoylecgonine" RELATED [ChemIDplus:] synonym: "BEG" RELATED [DrugBank:] synonym: "(-)-benzoylecgonine" RELATED [DrugBank:] synonym: "BCG" RELATED [DrugBank:] synonym: "Benzoylecgonine" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid" RELATED [PDBeChem:] synonym: "O-Benzoyl-(-)-ecgonine" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C16H19NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11303043 "PubMed citation" xref: NIST Chemistry WebBook:519-09-5 "CAS Registry Number" xref: CiteXplore:11384570 "PubMed citation" xref: CiteXplore:12908939 "PubMed citation" xref: Beilstein:89637 "Beilstein Registry Number" xref: CiteXplore:11095584 "PubMed citation" xref: DrugBank:DB01515 "DrugBank" xref: PDB:1QYG "PDB" xref: CiteXplore:14606999 "PubMed citation" xref: CiteXplore:17610217 "PubMed citation" xref: CiteXplore:16389661 "PubMed citation" xref: ChemIDplus:519-09-5 "CAS Registry Number" xref: Reaxys:89637 "Reaxys Registry Number" xref: CiteXplore:18819113 "PubMed citation" xref: CiteXplore:19127949 "PubMed citation" xref: CiteXplore:11469854 "PubMed citation" xref: CiteXplore:18974960 "PubMed citation" xref: Wikipedia:Ecgonine_benzoate "Wikipedia" xref: KEGG COMPOUND:C10847 "KEGG COMPOUND" xref: CiteXplore:15885702 "PubMed citation" is_a: CHEBI:37332 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:4743 is_a: CHEBI:36054 [Term] id: CHEBI:32063 name: propylparaben def: "The benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive." [] synonym: "4-Hydroxybenzoic acid propyl ester" RELATED [ChemIDplus:] synonym: "Propyl parahydroxybenzoate" RELATED [ChemIDplus:] synonym: "p-Hydroxybenzoic acid propyl ester" RELATED [ChemIDplus:] synonym: "p-Hydroxypropyl benzoate" RELATED [ChemIDplus:] synonym: "p-Hydroxybenzoic propyl ester" RELATED [ChemIDplus:] synonym: "p-Oxybenzoesaeurepropylester" RELATED [ChemIDplus:] synonym: "propyl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propyl p-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "n-Propyl p-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "propyl paraben" RELATED [ChEBI:] synonym: "4-Hydroxybenzoic acid, propyl ester" RELATED [ChemIDplus:] synonym: "n-Propyl 4-hydroxybenzoate" RELATED [ChEBI:] synonym: "C10H12O3" RELATED FORMULA [ChEBI:] synonym: "CCCOC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QELSKZZBTMNZEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22249112 "PubMed citation" xref: CiteXplore:22305363 "PubMed citation" xref: CiteXplore:22165009 "PubMed citation" xref: CiteXplore:22220814 "PubMed citation" xref: CiteXplore:21705745 "PubMed citation" xref: CiteXplore:21645663 "PubMed citation" xref: CiteXplore:21886901 "PubMed citation" xref: Wikipedia:Propylparaben "Wikipedia" xref: KEGG DRUG:94-13-3 "CAS Registry Number" xref: Reaxys:1103245 "Reaxys Registry Number" xref: KEGG DRUG:D01422 "KEGG DRUG" xref: CiteXplore:21608130 "PubMed citation" xref: CiteXplore:22237600 "PubMed citation" xref: CiteXplore:21492176 "PubMed citation" xref: CiteXplore:21549034 "PubMed citation" xref: CiteXplore:22177019 "PubMed citation" xref: CiteXplore:22337803 "PubMed citation" xref: ChEMBL:428157 "ChEMBL COMPOUND" is_a: CHEBI:36054 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:33281 relationship: has_functional_parent CHEBI:28831 [Term] id: CHEBI:64142 name: tropanyl 3,5-dimethylbenzoate def: "A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group." [] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropanserine" RELATED INN [ChemIDplus:] synonym: "tropanserin" RELATED INN [ChemIDplus:] synonym: "tropanserina" RELATED INN [ChemIDplus:] synonym: "Tropyl 3,5-dimethylbenzoate" RELATED [ChemIDplus:] synonym: "MDL 72222" RELATED [ChEBI:] synonym: "tropanserinum" RELATED INN [ChemIDplus:] synonym: "C17H23NO2" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16+" RELATED InChI [ChEBI:] synonym: "InChIKey=HDDNYFLPWFSBLN-ZSHCYNCHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19953653 "PubMed citation" xref: CiteXplore:6472484 "PubMed citation" xref: Reaxys:21043097 "Reaxys Registry Number" xref: CiteXplore:1314791 "PubMed citation" xref: CiteXplore:8429917 "PubMed citation" xref: CiteXplore:8048747 "PubMed citation" xref: CiteXplore:2498925 "PubMed citation" xref: CiteXplore:17948891 "PubMed citation" xref: CiteXplore:15350826 "PubMed citation" xref: ChemIDplus:85181-40-4 "CAS Registry Number" xref: CiteXplore:9838105 "PubMed citation" xref: CiteXplore:18718451 "PubMed citation" xref: CiteXplore:3990828 "PubMed citation" xref: CiteXplore:2223050 "PubMed citation" xref: ChEMBL:1221273 "ChEMBL COMPOUND" is_a: CHEBI:37332 is_a: CHEBI:36054 relationship: has_role CHEBI:48279 relationship: has_functional_parent CHEBI:15884 [Term] id: CHEBI:39893 name: 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid is_a: CHEBI:22307 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:22723 [Term] id: CHEBI:50735 name: carbamoylbenzoic acid synonym: "C8H7NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:50736 name: 2-carbamoylbenzoic acid def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "Phthalamidic acid" RELATED [ChemIDplus:] synonym: "2-(aminocarbonyl)benzoic acid" RELATED [ChemIDplus:] synonym: "o-Carbamoylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalic monoamide" RELATED [ChemIDplus:] synonym: "Phthalamic acid" RELATED [ChemIDplus:] synonym: "Phthalamide acid" RELATED [ChemIDplus:] synonym: "Phthalic acid monoamide" RELATED [ChemIDplus:] synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CYMRPDYINXWJFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88-97-1 "CAS Registry Number" xref: Beilstein:1868205 "Beilstein Registry Number" is_a: CHEBI:50735 [Term] id: CHEBI:50737 name: 3-carbamoylbenzoic acid def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "3-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Aminocarbonyl)benzoic acid" RELATED [ChemIDplus:] synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FVUKYCZRWSQGAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2045545 "Beilstein Registry Number" xref: ChemIDplus:4481-28-1 "CAS Registry Number" is_a: CHEBI:50735 [Term] id: CHEBI:50738 name: 4-carbamoylbenzoic acid def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "4-(aminocarbonyl)benzoic acid" RELATED [ChEBI:] synonym: "4-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JMHSCWJIDIKGNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:315384 "ChEMBL COMPOUND" xref: Beilstein:387658 "Beilstein Registry Number" is_a: CHEBI:50735 [Term] id: CHEBI:32181 name: tamibarotene def: "A tetralin that has formula C22H25NO3." [] synonym: "retinobenzoic acid" RELATED [DrugBank:] synonym: "Amnoid" RELATED BRAND_NAME [DrugBank:] synonym: "Tamibaro" RELATED BRAND_NAME [DrugBank:] synonym: "Tamibarotene" EXACT [KEGG COMPOUND:] synonym: "Am 80" RELATED [KEGG COMPOUND:] synonym: "4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB04942 "DrugBank" xref: KEGG DRUG:D01418 "KEGG DRUG" xref: KEGG COMPOUND:94497-51-5 "CAS Registry Number" xref: Beilstein:3564473 "Beilstein Registry Number" xref: KEGG COMPOUND:C12864 "KEGG COMPOUND" xref: ChemIDplus:94497-51-5 "CAS Registry Number" xref: ChEMBL:133589 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:50738 is_a: CHEBI:36786 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50741 [Term] id: CHEBI:50859 name: bexarotene def: "A retinoid that has formula C24H28O2." [] synonym: "p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid" RELATED [ChemIDplus:] synonym: "bexarotenum" RELATED INN [ChEBI:] synonym: "bexarotene" RELATED INN [ChEBI:] synonym: "bexaroteno" RELATED INN [ChEBI:] synonym: "bexarotene" RELATED INN [ChEBI:] synonym: "4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=NAVMQTYZDKMPEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:153559-49-0 "CAS Registry Number" xref: KEGG DRUG:D03106 "KEGG DRUG" xref: ChEMBL:219498 "ChEMBL COMPOUND" xref: DrugBank:DB00307 "DrugBank" xref: Patent:WO9321146 "Patent" xref: Patent:US5466861 "Patent" xref: Wikipedia:Bexarotene "Wikipedia" is_a: CHEBI:26537 relationship: has_role CHEBI:35610 is_a: CHEBI:22723 is_a: CHEBI:25477 [Term] id: CHEBI:51312 name: dehypoxanthine futalosine def: "An analogue of futalosine lacking the hypoxanthine moiety." [] synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "de(hypoxanthine)futalosine" RELATED [ChEBI:] synonym: "de-hypoxanthine futalosine" RELATED [ChEBI:] synonym: "C14H16O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPBBHHZDYSYMS-ZXRVKKJVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21098241 "PubMed citation" is_a: CHEBI:22723 relationship: has_functional_parent CHEBI:51310 relationship: is_conjugate_acid_of CHEBI:58864 [Term] id: CHEBI:51934 name: CBQCA reagent def: "A benzoic acid that has formula C18H11NO4." [] synonym: "3-(4-Carboxybenzoyl)quinoline-2-carboxaldehyde" RELATED [ChEBI:] synonym: "4-[(2-formyl-3-quinolinyl)carbonyl]-benzoic acid" RELATED [ChEBI:] synonym: "3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde" RELATED [ChemIDplus:] synonym: "4-[(2-formylquinolin-3-yl)carbonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H11NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H11NO4/c20-10-16-14(9-13-3-1-2-4-15(13)19-16)17(21)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWNLTKCQHFZFHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4354933 "Beilstein Registry Number" xref: ChemIDplus:131124-59-9 "CAS Registry Number" is_a: CHEBI:22723 is_a: CHEBI:26513 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52698 name: ortho-iodosylbenzoic acid def: "A benzoic acid compound having an iodosyl substituent at the ortho-position." [] synonym: "2-Iodosobenzoic acid" RELATED [ChemIDplus:] synonym: "o-iodosylbenzoic acid" RELATED [SUBMITTER:] synonym: "2-Iodosylbenzoic acid" RELATED [ChemIDplus:] synonym: "o-Iodosobenzoic acid" RELATED [ChemIDplus:] synonym: "2-iodosylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1I=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IFPHDUVGLXEIOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1939973 "Beilstein Registry Number" xref: ChemIDplus:304-91-6 "CAS Registry Number" is_a: CHEBI:22723 relationship: is_tautomer_of CHEBI:52699 relationship: has_role CHEBI:23924 is_a: CHEBI:37142 [Term] id: CHEBI:52700 name: ortho-iodylbenzoic acid def: "A benzoic acid compound having an iodyl substituent at the ortho-position." [] synonym: "o-iodylbenzoic acid" RELATED [SUBMITTER:] synonym: "2-iodylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iodoxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-iodylbenzoic acid" RELATED [SUBMITTER:] synonym: "C7H5IO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FIYYMXYOBLWYQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2445017 "Beilstein Registry Number" xref: ChemIDplus:64297-64-9 "CAS Registry Number" is_a: CHEBI:22723 relationship: is_tautomer_of CHEBI:52701 is_a: CHEBI:37142 [Term] id: CHEBI:53691 name: amidotrizoic acid def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." [] synonym: "2,4,6-Triiodo-3,5-diacetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:] synonym: "Acide amidotrizoique" RELATED [ChemIDplus:] synonym: "Acidum amidotrizoicum" RELATED [ChEBI:] synonym: "Diatrizoate" RELATED [ChemIDplus:] synonym: "Acidum diacetylaminotrijodbenzoicum" RELATED [ChEBI:] synonym: "Urogranoic acid" RELATED [DrugBank:] synonym: "Amidotrizoate" RELATED [ChemIDplus:] synonym: "Diatrizoesaure" RELATED [ChEBI:] synonym: "Triombrin" RELATED [ChemIDplus:] synonym: "diatrizoic acid (anhydrous)" RELATED [ChEBI:] synonym: "Methalamic acid" RELATED [DrugBank:] synonym: "Urografin acid" RELATED [DrugBank:] synonym: "Diatrizoic acid" RELATED [KEGG DRUG:] synonym: "amidotrizoic acid (anhydrous)" RELATED [ChEBI:] synonym: "C11H9I3N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:117-96-4 "CAS Registry Number" xref: DrugBank:DB00271 "DrugBank" xref: DrugBank:117-96-4 "CAS Registry Number" xref: Beilstein:2225144 "Beilstein Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Wikipedia:Diatrizoate "Wikipedia" xref: ChEMBL:775171 "ChEMBL COMPOUND" xref: KEGG DRUG:D02240 "KEGG DRUG" xref: ChemIDplus:117-96-4 "CAS Registry Number" is_a: CHEBI:37142 relationship: has_role CHEBI:37338 is_a: CHEBI:22723 relationship: is_conjugate_acid_of CHEBI:59731 [Term] id: CHEBI:31703 name: iodamide def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position." [] synonym: "Ametriiodinic acid" RELATED [ChemIDplus:] synonym: "3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "iodamide" RELATED INN [ChemIDplus:] synonym: "Ametriiodic acid" RELATED [ChemIDplus:] synonym: "Urombrine" RELATED [ChemIDplus:] synonym: "iodamidum" RELATED INN [ChemIDplus:] synonym: "alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid" RELATED [ChemIDplus:] synonym: "iodamida" RELATED INN [ChemIDplus:] synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=VVDGWALACJEJKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:440-58-4 "CAS Registry Number" xref: KEGG DRUG:440-58-4 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:D01376 "KEGG DRUG" xref: Wikipedia:Iodamide "Wikipedia" xref: Beilstein:2175358 "Beilstein Registry Number" xref: ChEMBL:775190 "ChEMBL COMPOUND" is_a: CHEBI:22723 relationship: has_role CHEBI:37338 is_a: CHEBI:37142 [Term] id: CHEBI:59121 name: iodobenzoic acid def: "A benzoic acid bearing at least one iodo substituent." [] synonym: "iodobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:287979 name: 2-iodobenzoic acid def: "An iodobenzoic acid with a single iodo substituent placed at the 2-position." [] synonym: "2-iodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Jod-benzoesaeure" RELATED [ChEBI:] synonym: "o-Iodobenzoic acid" RELATED [ChemIDplus:] synonym: "2-Jod-benzoesaeure" RELATED [ChEBI:] synonym: "C7H5IO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:88-67-5 "CAS Registry Number" xref: Gmelin:165213 "Gmelin Registry Number" xref: Reaxys:1861406 "Reaxys Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:1861406 "Beilstein Registry Number" xref: ChemIDplus:88-67-5 "CAS Registry Number" xref: CiteXplore:16311811 "PubMed citation" is_a: CHEBI:59121 relationship: is_conjugate_acid_of CHEBI:59122 [Term] id: CHEBI:59126 name: sulfanylbenzoic acid def: "A benzoic acid carrying at least one sulfanyl substituent." [] synonym: "sulfanylbenzoic acids" RELATED [ChEBI:] synonym: "mercaptobenzoic acid" RELATED [ChEBI:] synonym: "mercaptobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 [Term] id: CHEBI:59124 name: thiosalicylic acid def: "The 2-sulfanyl derivative of benzoic acid." [] synonym: "o-Benzoic acid thiol" RELATED [ChemIDplus:] synonym: "2-sulfanylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thiosalicylic acid" RELATED [ChemIDplus:] synonym: "2-Sulfanylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-Carboxythiophenol" RELATED [ChemIDplus:] synonym: "Thiophenol-2-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Mercaptobenzoesaeure" RELATED [ChemIDplus:] synonym: "o-Sulfhydrylbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Mercaptobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Mercaptobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Thiosalicylic acid" RELATED [ChemIDplus:] synonym: "o-Carboxythiophenol" RELATED [ChemIDplus:] synonym: "C7H6O2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:147-93-3 "CAS Registry Number" xref: NIST Chemistry WebBook:147-93-3 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D08586 "KEGG DRUG" xref: Gmelin:3838 "Gmelin Registry Number" xref: Beilstein:508507 "Beilstein Registry Number" xref: Patent:DE189200 "Patent" xref: Patent:DE205450 "Patent" xref: ChEMBL:296153 "ChEMBL COMPOUND" is_a: CHEBI:59126 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 relationship: is_conjugate_acid_of CHEBI:59127 [Term] id: CHEBI:48948 name: demethylsulochrin def: "A benzoic acid that has formula C16H14O7." [] synonym: "desmethylsulochrin" RELATED [ChEBI:] synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMNMFMYKFRXRFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:59092-92-1 "CAS Registry Number" xref: Beilstein:2707761 "Beilstein Registry Number" xref: ChEMBL:190872 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:41308 relationship: is_conjugate_acid_of CHEBI:58760 is_a: CHEBI:22723 [Term] id: CHEBI:16159 name: sulochrin alt_id: CHEBI:26838 alt_id: CHEBI:9353 alt_id: CHEBI:15142 def: "A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid." [] synonym: "methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulochrin" EXACT [KEGG COMPOUND:] synonym: "C17H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YJRLSCDUYLRBIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5948239 "PubMed citation" xref: ChEMBL:190595 "ChEMBL COMPOUND" xref: CiteXplore:12195960 "PubMed citation" xref: CiteXplore:5838081 "PubMed citation" xref: CiteXplore:19038408 "PubMed citation" xref: CiteXplore:10450959 "PubMed citation" xref: CiteXplore:9592574 "PubMed citation" xref: CiteXplore:9831326 "PubMed citation" xref: Beilstein:2170800 "Beilstein Registry Number" xref: Reaxys:2170800 "Reaxys Registry Number" xref: CiteXplore:19452466 "PubMed citation" xref: CiteXplore:15129726 "PubMed citation" xref: ChemIDplus:519-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C00495 "KEGG COMPOUND" xref: KEGG COMPOUND:519-57-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:48948 is_a: CHEBI:22726 is_a: CHEBI:33308 is_a: CHEBI:33853 relationship: has_role CHEBI:25212 [Term] id: CHEBI:60694 name: 2-(trifluoromethyl)benzoic acid def: "A benzoic acid carrying a trifluoromethyl substituent at the 2-position." [] synonym: "2-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trifluoromethylbenzoic acid" RELATED [ChemIDplus:] synonym: "o-(trifluoromethyl)benzoic acid" RELATED [ChEBI:] synonym: "alpha,alpha,alpha-Trifluoro-o-toluic acid" RELATED [ChemIDplus:] synonym: "ortho-(trifluoromethyl)benzoic acid" RELATED [ChEBI:] synonym: "o-trifluoromethylbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-(trifluoroformyl)benzoic acid" RELATED [ChEBI:] synonym: "2-TFMBA" RELATED [ChEBI:] synonym: "o-(trifluoroformyl)benzoic acid" RELATED [ChEBI:] synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBRJYBGLCHWYOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:976984 "Reaxys Registry Number" xref: ChemIDplus:433-97-6 "CAS Registry Number" xref: CiteXplore:8580156 "PubMed citation" xref: CiteXplore:10078838 "PubMed citation" xref: NIST Chemistry WebBook:433-97-6 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:22723 [Term] id: CHEBI:60695 name: 3-trifluoromethylbenzoic acid def: "A benzoic acid carrying a trifluoromethyl substituent at the 3-position." [] synonym: "3-TFMBA" RELATED [ChEBI:] synonym: "m-(trifluoroformyl)benzoic acid" RELATED [ChEBI:] synonym: "3-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,alpha-trifluoro-m-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha,alpha-Trifluoro-m-toluic acid" RELATED [ChemIDplus:] synonym: "m-(trifluoromethyl)benzoic acid" RELATED [ChEBI:] synonym: "3-carboxybenzotrifluoride" RELATED [ChEBI:] synonym: "3-trifluoromethyl-benzoic acid" RELATED [ChEBI:] synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FQXQBFUUVCDIRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:454-92-2 "CAS Registry Number" xref: CiteXplore:532219 "PubMed citation" xref: NIST Chemistry WebBook:454-92-2 "CAS Registry Number" xref: ChEMBL:205661 "ChEMBL COMPOUND" xref: Reaxys:2049239 "Reaxys Registry Number" is_a: CHEBI:22723 is_a: CHEBI:37143 [Term] id: CHEBI:60696 name: 4-trifluoromethylbenzoic acid def: "A benzoic acid carrying a 4-trifluoromethyl substituent." [] synonym: "p-trifluoroformylbenzoic acid" RELATED [ChEBI:] synonym: "p-carboxybenzotrifluoride" RELATED [ChEBI:] synonym: "p-trifluoromethylbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha,alpha-Trifluoro-p-toluic acid" RELATED [ChemIDplus:] synonym: "4-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=SWKPKONEIZGROQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:262749 "ChEMBL COMPOUND" xref: Reaxys:2049241 "Reaxys Registry Number" xref: NIST Chemistry WebBook:455-24-3 "CAS Registry Number" xref: ChemIDplus:455-24-3 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:22723 [Term] id: CHEBI:60697 name: 2,5-bis(trifluoromethyl)benzoic acid def: "A benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions." [] synonym: "2,5-bis(trifluoroformyl)benzoic acid" RELATED [ChEBI:] synonym: "2,5-bis(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4F6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=PINBPLCVZSKLTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1989837 "Reaxys Registry Number" is_a: CHEBI:22723 is_a: CHEBI:37143 [Term] id: CHEBI:60714 name: bromobenzoic acid def: "Any benzoic acid carrying at least one bromo substituent on the benzene ring." [] synonym: "bromobenzoic acids" RELATED [ChEBI:] synonym: "bromobenzoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22723 is_a: CHEBI:37141 [Term] id: CHEBI:60698 name: 4-bromobenzoic acid def: "A bromobenzoic acid carrying a single bromo subsituent at the 4-position." [] synonym: "4-Brom-benzoesaeure" RELATED [ChEBI:] synonym: "p-Carboxybromobenzene" RELATED [ChemIDplus:] synonym: "4-carboxybromobenzene" RELATED [ChEBI:] synonym: "p-Bromobenzenecarboxylic acid" RELATED [ChemIDplus:] synonym: "p-bromobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-bromobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5BrO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXYZHVUPGXXQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:586-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:586-76-5 "CAS Registry Number" xref: ChEMBL:126024 "ChEMBL COMPOUND" xref: Reaxys:1906923 "Reaxys Registry Number" xref: CiteXplore:14782623 "PubMed citation" is_a: CHEBI:60714 [Term] id: CHEBI:49005 name: deferasirox def: "A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions." [] synonym: "deferasirox" RELATED INN [ChEBI:] synonym: "4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ICL 670A" RELATED [ChemIDplus:] synonym: "ICL 670" RELATED [ChemIDplus:] synonym: "deferasiroxum" RELATED INN [ChemIDplus:] synonym: "Exjade" RELATED BRAND_NAME [DrugBank:] synonym: "C21H15N3O4" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8442898 "Reaxys Registry Number" xref: ChemIDplus:201530-41-8 "CAS Registry Number" xref: ChEMBL:664990 "ChEMBL COMPOUND" xref: Beilstein:8442898 "Beilstein Registry Number" xref: KEGG DRUG:D03669 "KEGG DRUG" xref: DrugBank:DB01609 "DrugBank" relationship: has_functional_parent CHEBI:855 relationship: has_role CHEBI:38157 is_a: CHEBI:35727 is_a: CHEBI:25384 is_a: CHEBI:22723 is_a: CHEBI:33853 [Term] id: CHEBI:63119 name: N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine def: "An N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl." [] synonym: "2-({6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl}amino)-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N4O12" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N4O12/c24-8-12-16(26)17(27)15(19(30)35-12)21-13(25)4-2-1-3-5-20-14-10(18(28)29)6-9(22(31)32)7-11(14)23(33)34/h6-7,12,15-17,19-20,24,26-27,30H,1-5,8H2,(H,21,25)(H,28,29)/t12-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACEVZSZSKUVYND-QLXPXKAKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4093152 "PubMed citation" is_a: CHEBI:63121 is_a: CHEBI:35716 is_a: CHEBI:22723 [Term] id: CHEBI:64252 name: cyclic dehypoxanthinylfutalosine def: "A oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine." [] synonym: "cyclic DHFL" RELATED [SUBMITTER:] synonym: "(2R,3S,4R)-3,4,5-trihydroxy-4'-oxo-3',4,4',5-tetrahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-6'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic dehypoxanthine futalosine" RELATED [SUBMITTER:] synonym: "Cyclic de-hypoxanthine futalosine" RELATED [KEGG COMPOUND:] synonym: "C14H14O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/t10-,11+,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAUPPZJHTWBQAS-ZZWXXDIBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21098241 "PubMed citation" xref: Reaxys:19930668 "Reaxys Registry Number" xref: MetaCyc:CPD-11419 "MetaCyc" xref: SUBMITTER:C17017 "KEGG COMPOUND" is_a: CHEBI:37948 is_a: CHEBI:22723 relationship: has_functional_parent CHEBI:51310 relationship: is_conjugate_acid_of CHEBI:64270 [Term] id: CHEBI:64260 name: aminodeoxyfutalosine def: "An andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine." [] synonym: "AFL" RELATED [SUBMITTER:] synonym: "3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19N5O6" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSTYUEOJPRFLHR-SCFUHWHPSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21098241 "PubMed citation" is_a: CHEBI:22260 is_a: CHEBI:22723 relationship: is_conjugate_acid_of CHEBI:64286 [Term] id: CHEBI:64398 name: monodictyphenone def: "A member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans." [] synonym: "2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMNWQJSVQOCNEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17291041 "PubMed citation" xref: CiteXplore:19448638 "PubMed citation" xref: Reaxys:11058831 "Reaxys Registry Number" xref: CiteXplore:21351751 "PubMed citation" xref: CiteXplore:20139316 "PubMed citation" xref: ChEMBL:470871 "ChEMBL COMPOUND" is_a: CHEBI:22726 is_a: CHEBI:33572 is_a: CHEBI:25384 is_a: CHEBI:22723 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64410 name: gerfelin def: "A member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group." [] synonym: "4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoic acid" RELATED [ChEBI:] synonym: "C15H14O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)c(O)c(Oc2cc(C)c(C(O)=O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6/c1-7-3-11(17)14(18)12(4-7)21-9-5-8(2)13(15(19)20)10(16)6-9/h3-6,16-18H,1-2H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=BGSIXQHNQUBHAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11076226 "Reaxys Registry Number" xref: ChemIDplus:627545-07-7 "CAS Registry Number" xref: CiteXplore:20174687 "PubMed citation" xref: CiteXplore:17031062 "PubMed citation" xref: CiteXplore:14513911 "PubMed citation" xref: CiteXplore:14513904 "PubMed citation" is_a: CHEBI:22723 is_a: CHEBI:33566 is_a: CHEBI:35618 relationship: has_role CHEBI:64411 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64412 name: 10-deoxygerfelin synonym: "Cc1cc(O)cc(Oc2cc(C)c(C(O)=O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O5/c1-8-3-10(16)6-11(4-8)20-12-5-9(2)14(15(18)19)13(17)7-12/h3-7,16-17H,1-2H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJEIMBOWRAUNAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:35618 relationship: has_role CHEBI:26619 is_a: CHEBI:33853 [Term] id: CHEBI:64810 name: dimethylbenzoic acid is_a: CHEBI:22723 [Term] id: CHEBI:64829 name: trimethylbenzoic acid is_a: CHEBI:22723 [Term] id: CHEBI:64921 name: 3,4-dihydroxy-5-polyprenylbenzoic acid def: "Benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5." [] synonym: "C7H6O4(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C12H14O4/c1-7(2)3-4-8-5-9(12(15)16)6-10(13)11(8)14/h3,5-6,13-14H,4H2,1-2H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMAKQSXJWYBYRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22723 relationship: is_conjugate_acid_of CHEBI:64694 [Term] id: CHEBI:23252 name: cinnamic acids is_a: CHEBI:25384 [Term] id: CHEBI:27386 name: cinnamic acid alt_id: CHEBI:3710 alt_id: CHEBI:23250 def: "A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position." [] synonym: "3-phenylpropenoic acid" RELATED [ChEBI:] synonym: "benzylideneacetic acid" RELATED [ChemIDplus:] synonym: "3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Zimtsaeure" RELATED [ChEBI:] synonym: "benzenepropenoic acid" RELATED [ChemIDplus:] synonym: "phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "PhCH=CHCO2H" RELATED [ChEBI:] synonym: "3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:621-82-9 "CAS Registry Number" xref: Reaxys:507757 "Reaxys Registry Number" xref: Gmelin:328659 "Gmelin Registry Number" xref: Beilstein:507757 "Beilstein Registry Number" xref: HMDB:HMDB00567 "HMDB" xref: KEGG COMPOUND:C10438 "KEGG COMPOUND" xref: KEGG COMPOUND:621-82-9 "CAS Registry Number" xref: ChemIDplus:621-82-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:23248 is_a: CHEBI:26799 is_a: CHEBI:23252 [Term] id: CHEBI:35697 name: trans-cinnamic acid alt_id: CHEBI:27073 alt_id: CHEBI:10720 alt_id: CHEBI:45845 def: "The E (trans) isomer of cinnamic acid" [] synonym: "trans-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-Zimtsaeure" RELATED [ChEBI:] synonym: "trans-Cinnamate" RELATED [KEGG COMPOUND:] synonym: "(2E)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-phenylacrylic acid" RELATED [PDBeChem:] synonym: "trans-Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "PHENYLETHYLENECARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1905952 "Beilstein Registry Number" xref: Gmelin:3731 "Gmelin Registry Number" xref: ChEMBL:137915 "ChEMBL COMPOUND" xref: Wikipedia:Cinnamic_acid "Wikipedia" xref: NIST Chemistry WebBook:140-10-3 "CAS Registry Number" xref: ChemIDplus:140-10-3 "CAS Registry Number" xref: KEGG COMPOUND:140-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C00423 "KEGG COMPOUND" xref: PDBeChem:TCA "PDBeChem" is_a: CHEBI:27386 relationship: is_conjugate_acid_of CHEBI:15669 [Term] id: CHEBI:32356 name: 2,3-dihydroxy-trans-cinnamic acid def: "A 2,3-dihydroxycinnamic acid that has formula C9H8O4." [] synonym: "(2E)-3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-Dihydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12623 "KEGG COMPOUND" xref: Beilstein:2097344 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35697 is_a: CHEBI:48681 relationship: is_conjugate_acid_of CHEBI:58642 [Term] id: CHEBI:60703 name: (E)-2-(trifluoromethyl)cinnamic acid def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position." [] synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-(Trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-[2-(trifluoroformyl)phenyl]acrylic acid" RELATED [IUPAC:] synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\c1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=AMVYAIXPAGBXOM-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2617007 "Reaxys Registry Number" xref: ChemIDplus:2062-25-1 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:60704 name: (E)-3-(trifluoromethyl)cinnamic acid def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position." [] synonym: "m-(trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-m-(trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:] synonym: "(E)-3-trifluoromethylcinnamic acid" RELATED [ChEBI:] synonym: "meta-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:] synonym: "trans-3-trifluoromethylcinnamic acid" RELATED [ChEBI:] synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\c1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBWHDDGWSYETA-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67801-07-4 "CAS Registry Number" xref: Reaxys:2504993 "Reaxys Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:60705 name: (E)-4-(trifluoromethyl)cinnamic acid def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position." [] synonym: "p-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:] synonym: "trans-4-trifluoromethylcinnamic acid" RELATED [ChEBI:] synonym: "(E)-3-[4'-(trifluoromethyl)phenyl]-2-propenoic acid" RELATED [ChEBI:] synonym: "para-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:] synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-trifluoromethylphenyl)acrylic acid" RELATED [ChEBI:] synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRMAUMHJREENI-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2452800 "Reaxys Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:60706 name: 3-nitrocinnamic acid def: "A C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring." [] synonym: "(2E)-3-(3-nitrophenyl)acrylic acid" RELATED [IUPAC:] synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(3-Nitrophenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=WWXMVRYHLZMQIG-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1772-76-5 "CAS Registry Number" xref: ChEMBL:1244067 "ChEMBL COMPOUND" xref: Reaxys:2211201 "Reaxys Registry Number" is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:61116 name: 4-chlorocinnamic acid def: "An organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring." [] synonym: "(E)-p-Chlorocinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-chlorophenyl)acrylic acid" RELATED [IUPAC:] synonym: "trans-p-Chlorocinnamic acid" RELATED [ChemIDplus:] synonym: "C9H7ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXLIFJYFGMHYDY-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:260303 "ChEMBL COMPOUND" xref: ChemIDplus:940-62-5 "CAS Registry Number" xref: Reaxys:2044025 "Reaxys Registry Number" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:16279 name: 1-O-trans-cinnamoyl-beta-D-glucopyranose alt_id: CHEBI:11214 alt_id: CHEBI:27074 alt_id: CHEBI:10721 alt_id: CHEBI:12880 def: "An O-acyl carbohydrate consisting of beta-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position." [] synonym: "1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-trans-Cinnamoyl-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "trans-Cinnamoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJGRGYBLAHPYOM-HOLMNUNMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7436104 "Reaxys Registry Number" xref: CiteXplore:11409967 "PubMed citation" xref: CiteXplore:11330708 "PubMed citation" xref: ChEMBL:786966 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04164 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:35697 [Term] id: CHEBI:35699 name: cis-cinnamic acid def: "A cinnamic acid that has formula C9H8O2." [] synonym: "(Z)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "cis-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Zimtsaeure" RELATED [ChEBI:] synonym: "(Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-cinnamic acid" EXACT [NIST Chemistry WebBook:] synonym: "C9H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2040579 "Beilstein Registry Number" xref: NIST Chemistry WebBook:102-94-3 "CAS Registry Number" xref: Gmelin:279588 "Gmelin Registry Number" is_a: CHEBI:27386 relationship: is_conjugate_acid_of CHEBI:35700 [Term] id: CHEBI:29015 name: ethyl p-methoxycinnamate alt_id: CHEBI:10630 alt_id: CHEBI:23251 relationship: has_functional_parent CHEBI:27386 is_a: CHEBI:36087 [Term] id: CHEBI:48541 name: 4-methoxycinnamic acid def: "A methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring." [] synonym: "3-(4-Methoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "4-Methoxycinnamic acid" EXACT [ChemIDplus:] synonym: "3-(4-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-methoxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "p-Methoxycinnamic acid" RELATED [ChemIDplus:] synonym: "C10H10O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C=CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFDXODALSZRGIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:510468 "Reaxys Registry Number" xref: ChemIDplus:830-09-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:27386 is_a: CHEBI:61407 [Term] id: CHEBI:48681 name: 2,3-dihydroxycinnamic acid def: "A hydroxycinnamic acid that has formula C9H8O4." [] synonym: "3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "2,3-Dihydroxycinnamic acid" EXACT [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31082-90-3 "CAS Registry Number" xref: Beilstein:2937928 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27386 is_a: CHEBI:24689 [Term] id: CHEBI:24689 name: hydroxycinnamic acid synonym: "hydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:23252 [Term] id: CHEBI:24688 name: monohydroxycinnamic acid synonym: "monohydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:24689 [Term] id: CHEBI:24031 name: ferulic acids is_a: CHEBI:24688 [Term] id: CHEBI:17620 name: ferulic acid alt_id: CHEBI:5046 alt_id: CHEBI:24030 alt_id: CHEBI:14260 def: "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." [] synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-Ferulic acid" RELATED [ChemIDplus:] synonym: "(E)-Ferulic acid" RELATED [ChemIDplus:] synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [HMDB:] synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [ChemIDplus:] synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Ferulic acid" EXACT [KEGG COMPOUND:] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19594750 "PubMed citation" xref: CiteXplore:16185284 "PubMed citation" xref: CiteXplore:12529986 "PubMed citation" xref: ChemIDplus:537-98-4 "CAS Registry Number" xref: CiteXplore:16011737 "PubMed citation" xref: HMDB:HMDB00954 "HMDB" xref: ChEMBL:147409 "ChEMBL COMPOUND" xref: CiteXplore:18707110 "PubMed citation" xref: Wikipedia:Ferulic_Acid "Wikipedia" xref: CiteXplore:15309442 "PubMed citation" xref: CiteXplore:18582080 "PubMed citation" xref: CiteXplore:15162367 "PubMed citation" xref: Reaxys:1570363 "Reaxys Registry Number" xref: CiteXplore:18795822 "PubMed citation" xref: CiteXplore:11041377 "PubMed citation" xref: CiteXplore:8821508 "PubMed citation" xref: CiteXplore:11982438 "PubMed citation" xref: NIST Chemistry WebBook:537-98-4 "CAS Registry Number" xref: CiteXplore:18651237 "PubMed citation" xref: KEGG COMPOUND:1135-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C01494 "KEGG COMPOUND" relationship: has_role CHEBI:35222 is_a: CHEBI:24689 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:64345 is_a: CHEBI:24031 relationship: is_conjugate_acid_of CHEBI:29749 [Term] id: CHEBI:3962 name: curcumin def: "A polyphenol that has formula C21H20O6." [] synonym: "Curcumin" EXACT [KEGG COMPOUND:] synonym: "Turmeric yellow" RELATED [ChemIDplus:] synonym: "Natural yellow 3" RELATED [ChemIDplus:] synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Diferuloylmethane" RELATED [ChemIDplus:] synonym: "Kacha haldi" RELATED [KEGG COMPOUND:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:131312 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10443 "KEGG COMPOUND" xref: ChemIDplus:458-37-7 "CAS Registry Number" xref: KEGG COMPOUND:458-37-7 "CAS Registry Number" is_a: CHEBI:26195 relationship: has_functional_parent CHEBI:17620 [Term] id: CHEBI:55330 name: 16-feruloyloxypalmitic acid def: "The O-feruloyl derivative of 16-hydroxyhexadecanoic acid." [] synonym: "16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZDUZNVOVFUCD-HTXNQAPBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6824517 "Beilstein Registry Number" xref: Beilstein:5630504 "Beilstein Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:17620 relationship: is_conjugate_acid_of CHEBI:55331 [Term] id: CHEBI:18013 name: 4-O-feruloyl-D-quinic acid alt_id: CHEBI:21954 alt_id: CHEBI:12691 alt_id: CHEBI:7685 def: "The 4-O-feruloyl derivative of D-quinic acid." [] synonym: "(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Feruloylquinate" RELATED [KEGG COMPOUND:] synonym: "C17H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2779349 "Beilstein Registry Number" xref: KEGG COMPOUND:C02572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 is_a: CHEBI:26493 relationship: has_functional_parent CHEBI:17620 relationship: is_conjugate_acid_of CHEBI:60078 [Term] id: CHEBI:27420 name: Diferulic acid alt_id: CHEBI:4535 alt_id: CHEBI:23714 is_a: CHEBI:17620 [Term] id: CHEBI:27794 name: isoferulic acid alt_id: CHEBI:24888 alt_id: CHEBI:6010 is_a: CHEBI:24031 [Term] id: CHEBI:23401 name: coumaric acid synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxycinnamic acid" RELATED [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25429-38-3 "CAS Registry Number" is_a: CHEBI:24688 [Term] id: CHEBI:36090 name: 4-coumaric acid alt_id: CHEBI:20348 alt_id: CHEBI:20405 def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-4 of the phenyl ring." [] synonym: "p-coumaric acid" RELATED [ChemIDplus:] synonym: "4-coumaric acid" EXACT [ChemIDplus:] synonym: "p-hydroxyphenylacrylic acid" RELATED [ChemIDplus:] synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "para-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "4'-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7400-08-0 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: NIST Chemistry WebBook:7400-08-0 "CAS Registry Number" xref: Beilstein:2207381 "Beilstein Registry Number" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:32373 [Term] id: CHEBI:17450 name: cis-4-coumaric acid alt_id: CHEBI:10488 alt_id: CHEBI:12807 def: "A 4-coumaric acid that has formula C9H8O3." [] synonym: "(Z)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "cis-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "cis-p-coumaric acid" RELATED [ChemIDplus:] synonym: "cis-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "(Z)-p-coumaric acid" RELATED [ChemIDplus:] synonym: "(2Z)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "cis-p-Coumarate" RELATED [KEGG COMPOUND:] synonym: "cis-p-coumaric acid" RELATED [UniProt:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2207382 "Beilstein Registry Number" xref: ChemIDplus:4501-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C06738 "KEGG COMPOUND" is_a: CHEBI:36090 relationship: is_conjugate_acid_of CHEBI:58152 [Term] id: CHEBI:17335 name: 4-O-beta-D-glucosyl-4-coumaric acid alt_id: CHEBI:1919 alt_id: CHEBI:11950 alt_id: CHEBI:20300 def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." [] synonym: "4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-TVKJYDDYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" xref: Beilstein:6528358 "Beilstein Registry Number" is_a: CHEBI:24282 relationship: has_functional_parent CHEBI:36090 relationship: is_conjugate_acid_of CHEBI:47893 [Term] id: CHEBI:16099 name: 4'-O-beta-D-glucosyl-cis-p-coumaric acid alt_id: CHEBI:11913 alt_id: CHEBI:20253 alt_id: CHEBI:1735 def: "A 4-O-beta-D-glucosyl-4-coumaric acid that has formula C15H18O8." [] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-LSSWKVNRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7170003 "Beilstein Registry Number" xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:47892 is_a: CHEBI:17335 [Term] id: CHEBI:32374 name: trans-4-coumaric acid alt_id: CHEBI:27061 alt_id: CHEBI:43108 alt_id: CHEBI:1812 def: "A 4-coumaric acid that has formula C9H8O3." [] synonym: "naringeninic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "(E)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [PDBeChem:] synonym: "p-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2245630 "Gmelin Registry Number" xref: NIST Chemistry WebBook:501-98-4 "CAS Registry Number" xref: Beilstein:2207383 "Beilstein Registry Number" xref: ChEMBL:207682 "ChEMBL COMPOUND" xref: ChemIDplus:501-98-4 "CAS Registry Number" xref: PDBeChem:HC4 "PDBeChem" xref: KEGG COMPOUND:C00811 "KEGG COMPOUND" xref: KEGG COMPOUND:7400-08-0 "CAS Registry Number" xref: KEGG COMPOUND:501-98-4 "CAS Registry Number" is_a: CHEBI:36090 relationship: is_conjugate_acid_of CHEBI:12876 [Term] id: CHEBI:18176 name: 2-coumaric acid alt_id: CHEBI:1151 alt_id: CHEBI:19633 alt_id: CHEBI:19517 def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring." [] synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2207352 "Beilstein Registry Number" xref: KEGG COMPOUND:C03549 "KEGG COMPOUND" xref: ChemIDplus:583-17-5 "CAS Registry Number" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:11594 [Term] id: CHEBI:28873 name: cis-2-coumaric acid alt_id: CHEBI:10469 alt_id: CHEBI:23284 def: "A 2-coumaric acid that has formula C9H8O3." [] synonym: "cis-2-hydroxycinnamic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "2-Coumarinate" RELATED [KEGG COMPOUND:] synonym: "cis-2-Hydroxy cinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05838 "KEGG COMPOUND" xref: Beilstein:2207353 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:47921 is_a: CHEBI:18176 [Term] id: CHEBI:62251 name: 2-(beta-D-glucosyloxy)-cis-cinnamic acid def: "A beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group." [] synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [IUPAC:] synonym: "cis-melilotoside" RELATED [ChEBI:] synonym: "cis-coumarinic acid-beta-D-glucoside" RELATED [MetaCyc:] synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-beta-D-glucosyl-2-hydroxycinnamic acid" RELATED [ChEBI:] synonym: "beta-D-glucosyl-2-coumarinic acid" RELATED [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-QLFWQTQQSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7417 "MetaCyc" xref: Reaxys:21126837 "Reaxys Registry Number" xref: CiteXplore:17497625 "PubMed citation" xref: KEGG COMPOUND:C05839 "KEGG COMPOUND" xref: CiteXplore:17421059 "PubMed citation" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28873 relationship: is_conjugate_acid_of CHEBI:62223 [Term] id: CHEBI:18125 name: trans-2-coumaric acid alt_id: CHEBI:19516 alt_id: CHEBI:39811 alt_id: CHEBI:1047 alt_id: CHEBI:27048 alt_id: CHEBI:11541 def: "A 2-coumaric acid that has formula C9H8O3." [] synonym: "(E)-2-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-o-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxy-trans-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-o-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [PDBeChem:] synonym: "2-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "o-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "2-Coumarate" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1100900 "Beilstein Registry Number" xref: NIST Chemistry WebBook:614-60-8 "CAS Registry Number" xref: Gmelin:1319861 "Gmelin Registry Number" xref: ChEMBL:180521 "ChEMBL COMPOUND" xref: PDBeChem:2HC "PDBeChem" xref: KEGG COMPOUND:583-17-5 "CAS Registry Number" xref: KEGG COMPOUND:614-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01772 "KEGG COMPOUND" xref: ChemIDplus:614-60-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:12875 is_a: CHEBI:18176 [Term] id: CHEBI:47925 name: 3-coumaric acid def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring." [] synonym: "m-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "m-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-coumaric acid" EXACT [ChemIDplus:] synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2690254 "Beilstein Registry Number" xref: ChemIDplus:588-30-7 "CAS Registry Number" xref: NIST Chemistry WebBook:588-30-7 "CAS Registry Number" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:47927 [Term] id: CHEBI:32357 name: trans-3-coumaric acid def: "A 3-coumaric acid that has formula C9H8O3." [] synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "trans-3-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14755-02-3 "CAS Registry Number" xref: Beilstein:2084229 "Beilstein Registry Number" xref: ChemIDplus:14755-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C12621 "KEGG COMPOUND" xref: KEGG COMPOUND:588-30-7 "CAS Registry Number" xref: Gmelin:2245631 "Gmelin Registry Number" xref: ChEMBL:260664 "ChEMBL COMPOUND" is_a: CHEBI:47925 relationship: is_conjugate_acid_of CHEBI:47928 [Term] id: CHEBI:47926 name: cis-3-coumaric acid def: "A 3-coumaric acid that has formula C9H8O3." [] synonym: "(2Z)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-PLNGDYQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3196644 "Beilstein Registry Number" is_a: CHEBI:47925 [Term] id: CHEBI:24282 name: glucosyl hydroxycinnamic acid synonym: "glucosyl hydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:24688 [Term] id: CHEBI:17531 name: trans-beta-D-glucosyl-2-hydroxycinnamic acid alt_id: CHEBI:10736 alt_id: CHEBI:27071 alt_id: CHEBI:12877 def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." [] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "beta-D-Glucosyl-2-coumarate" RELATED [KEGG COMPOUND:] synonym: "trans-beta-D-Glucosyl-2-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-ZMKUSUEASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:468971 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05158 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58181 is_a: CHEBI:24282 [Term] id: CHEBI:16546 name: 1-O-sinapoyl-beta-D-glucose alt_id: CHEBI:658 alt_id: CHEBI:11218 alt_id: CHEBI:11219 alt_id: CHEBI:657 alt_id: CHEBI:45550 alt_id: CHEBI:18986 def: "A glucosyl hydroxycinnamic acid that has formula C17H22O10." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Sinapoyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "1-O-Sinapoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE" RELATED [PDBeChem:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRKBRPFTFKKHEF-DGDBGZAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01175 "KEGG COMPOUND" xref: KEGG COMPOUND:C03915 "KEGG COMPOUND" xref: PDBeChem:SGS "PDBeChem" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:24282 [Term] id: CHEBI:15714 name: sinapic acid alt_id: CHEBI:9152 alt_id: CHEBI:45676 alt_id: CHEBI:26681 def: "A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "sinapinic acid" RELATED [ChEBI:] synonym: "Sinapic acid" EXACT [KEGG COMPOUND:] synonym: "3,5-Dimethoxy-4-hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "SINAPINATE" RELATED [PDBeChem:] synonym: "C11H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sinapinic_acid "Wikipedia" xref: ChemIDplus:530-59-6 "CAS Registry Number" xref: Beilstein:2699118 "Beilstein Registry Number" xref: Reaxys:2699118 "Reaxys Registry Number" xref: ChEMBL:279595 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:530-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C00482 "KEGG COMPOUND" xref: KEGG COMPOUND:530-59-6 "CAS Registry Number" xref: PDBeChem:SXX "PDBeChem" is_a: CHEBI:24688 is_a: CHEBI:26004 is_a: CHEBI:33853 relationship: has_role CHEBI:64345 relationship: is_conjugate_acid_of CHEBI:30023 [Term] id: CHEBI:18428 name: sinapoyl D-glucoside alt_id: CHEBI:11298 alt_id: CHEBI:688 def: "A D-glucoside that has formula C17H22O10." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranose" RELATED [IUPAC:] synonym: "1-Sinapoyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRKBRPFTFKKHEF-CNMVGKJOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02919 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15714 is_a: CHEBI:35436 [Term] id: CHEBI:60935 name: sinapate ester def: "A carboxylic ester resulting from the formal condensation of any alcohol with sinapic acid." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate ester" RELATED [ChEBI:] synonym: "(E)-3,5-dimethoxy-4-hydroxycinnamate ester" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ester" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate ester" RELATED [ChEBI:] synonym: "C11H11O5R" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26004 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15714 is_a: CHEBI:33853 [Term] id: CHEBI:27993 name: 1,2-di-O-sinapoyl-beta-D-glucose alt_id: CHEBI:487 alt_id: CHEBI:18870 alt_id: CHEBI:11142 def: "An O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions." [] synonym: "sinapoyl 2-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-bis-O-sinapoyl beta-D-glucoside" RELATED [UniProt:] synonym: "1,2-Bis-O-sinapoyl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "1,2-bis-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQDOTXAUJBODDM-STUNQXDBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6993672 "Reaxys Registry Number" xref: KEGG COMPOUND:C04275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:15714 [Term] id: CHEBI:36281 name: caffeic acid def: "A hydroxycinnamic acid that has formula C9H8O4." [] synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2210883 "Beilstein Registry Number" is_a: CHEBI:24689 [Term] id: CHEBI:17395 name: cis-caffeic acid alt_id: CHEBI:19881 alt_id: CHEBI:13929 alt_id: CHEBI:22979 alt_id: CHEBI:3292 alt_id: CHEBI:19880 def: "A caffeic acid that has formula C9H8O4." [] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-caffeic acid" EXACT [UniProt:] synonym: "cis-Caffeic acid" EXACT [KEGG COMPOUND:] synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Caffeic acid" RELATED [KEGG COMPOUND:] synonym: "Caffeate" RELATED [KEGG COMPOUND:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:843918 "ChEMBL COMPOUND" xref: KEGG COMPOUND:331-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01481 "KEGG COMPOUND" is_a: CHEBI:36281 relationship: is_conjugate_acid_of CHEBI:58129 [Term] id: CHEBI:16433 name: trans-caffeic acid alt_id: CHEBI:12870 alt_id: CHEBI:41964 alt_id: CHEBI:1379 alt_id: CHEBI:11691 alt_id: CHEBI:19877 alt_id: CHEBI:11692 def: "The trans-isomer of caffeic acid." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CAFFEIC ACID" RELATED [PDBeChem:] synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-Caffeate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "trans-caffeate" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:137812 "ChEMBL COMPOUND" xref: Beilstein:1954563 "Beilstein Registry Number" xref: PDBeChem:DHC "PDBeChem" xref: KEGG COMPOUND:501-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C01197 "KEGG COMPOUND" xref: ChemIDplus:501-16-6 "CAS Registry Number" is_a: CHEBI:36281 relationship: is_conjugate_acid_of CHEBI:57770 [Term] id: CHEBI:512 name: 1,3,4,5-tetracaffeoylquinic acid def: "A carboxylic ester that has formula C43H36O18." [] synonym: "1,3,4,5-Tetracaffeoylquinic acid" EXACT [KEGG COMPOUND:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H36O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@]1(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTHDRBWIVRFQKI-ATQMDXCCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6952447 "Beilstein Registry Number" xref: KEGG COMPOUND:C10500 "KEGG COMPOUND" xref: KEGG COMPOUND:158364-86-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16433 relationship: has_functional_parent CHEBI:17521 is_a: CHEBI:33308 [Term] id: CHEBI:17226 name: rosmarinic acid alt_id: CHEBI:26582 alt_id: CHEBI:8894 alt_id: CHEBI:8895 alt_id: CHEBI:15055 def: "The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid." [] synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Rosmarinate" RELATED [KEGG COMPOUND:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:537-15-5 "CAS Registry Number" xref: ChEMBL:203648 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01850 "KEGG COMPOUND" xref: KEGG COMPOUND:537-15-5 "CAS Registry Number" is_a: CHEBI:26195 relationship: has_functional_parent CHEBI:16433 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:48353 relationship: has_role CHEBI:49110 relationship: is_conjugate_acid_of CHEBI:58062 [Term] id: CHEBI:50371 name: (R)-rosmarinic acid def: "A rosmarinic acid that has formula C18H16O8." [] synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:291163 "ChEMBL COMPOUND" is_a: CHEBI:17226 [Term] id: CHEBI:50372 name: (S)-rosmarinic acid def: "A rosmarinic acid that has formula C18H16O8." [] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Rosmarinate" RELATED [KEGG COMPOUND:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-GIZXNFQBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4208785 "Beilstein Registry Number" xref: KEGG COMPOUND:C01850 "KEGG COMPOUND" is_a: CHEBI:17226 [Term] id: CHEBI:20582 name: 5-hydroxyferulic acid def: "Ferulic acid in which the ring hydrogen at position 5 is substituted by hydroxy." [] synonym: "3,4-dihydroxy-5-methoxycinnamic acid" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "C10H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(O)=O)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFXWTVLDSKSYLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2697317 "Beilstein Registry Number" xref: ChemIDplus:1782-55-4 "CAS Registry Number" is_a: CHEBI:24689 is_a: CHEBI:61407 [Term] id: CHEBI:36087 name: cinnamate ester synonym: "cinnamate ester" EXACT [ChEBI:] synonym: "cinnamate esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:23252 is_a: CHEBI:51702 [Term] id: CHEBI:59069 name: 2-cyanocinnamic acid def: "A cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring." [] synonym: "3-(2-cyanophenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-cyano-cinnamic acid" RELATED [ChEBI:] synonym: "C10H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1C#N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HQVOPXGNHGTKOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2614689 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:23252 relationship: is_conjugate_acid_of CHEBI:59070 [Term] id: CHEBI:61118 name: 3-methylcinnamic acid def: "A cinnamic acid having a methyl substituent at the 3-position on the phenyl ring." [] synonym: "m-Methylcinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(3-Methylphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(3-methylphenyl)acrylic acid" RELATED [IUPAC:] synonym: "(2E)-3-(3-methylphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(\\C=C\\C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JZINNAKNHHQBOS-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:615760 "ChEMBL COMPOUND" xref: Reaxys:2042552 "Reaxys Registry Number" xref: NIST Chemistry WebBook:3029-79-6 "CAS Registry Number" xref: ChemIDplus:3029-79-6 "CAS Registry Number" is_a: CHEBI:23252 [Term] id: CHEBI:61407 name: methoxycinnamic acid def: "Any cinnamic acid carrying one or more methoxy substituents." [] synonym: "methoxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:23252 [Term] id: CHEBI:566519 name: 3,4,5-trimethoxycinnamic acid def: "A methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions." [] synonym: "TMCA" RELATED [ChEBI:] synonym: "O-Methylsinapic acid" RELATED [ChemIDplus:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" RELATED [ChEMBL:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-Trimethoxyphenylacrylic acid" RELATED [ChemIDplus:] synonym: "3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "C12H14O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1587834 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: ChemIDplus:90-50-6 "CAS Registry Number" xref: CiteXplore:8911701 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:58949 is_a: CHEBI:61407 [Term] id: CHEBI:23468 name: cyclohexadienecarboxylic acid synonym: "cyclohexadienecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:18242 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid alt_id: CHEBI:23281 alt_id: CHEBI:23302 alt_id: CHEBI:10466 alt_id: CHEBI:12805 def: "A cyclohexadienecarboxylic acid that has formula C10H14O4." [] synonym: "(2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate" RELATED [IUBMB:] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate" RELATED [KEGG COMPOUND:] synonym: "C10H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZNWVREDOAOGD-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0379 "UM-BBD compID" xref: KEGG COMPOUND:C06579 "KEGG COMPOUND" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:58420 [Term] id: CHEBI:15941 name: 2,3-dihydroxy-2,3-dihydrobenzoic acid alt_id: CHEBI:11420 alt_id: CHEBI:19311 alt_id: CHEBI:877 alt_id: CHEBI:11423 def: "A cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions." [] synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,3-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy-2,3-dihydrobenzoate" RELATED [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=CC=C(C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04171 "KEGG COMPOUND" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:57576 [Term] id: CHEBI:48968 name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid def: "The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2937647 "Beilstein Registry Number" is_a: CHEBI:15941 relationship: is_enantiomer_of CHEBI:48969 relationship: is_conjugate_acid_of CHEBI:58764 [Term] id: CHEBI:48969 name: (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid def: "A 2,3-dihydroxy-2,3-dihydrobenzoic acid that has formula C7H8O4." [] synonym: "(5R,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2937648 "Beilstein Registry Number" is_a: CHEBI:15941 relationship: is_enantiomer_of CHEBI:48968 [Term] id: CHEBI:16100 name: 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:11156 alt_id: CHEBI:504 alt_id: CHEBI:18889 def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." [] synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)C1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LHEBXDITPBTHSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06731 "KEGG COMPOUND" xref: ChEBI:c0252 "UM-BBD compID" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:57640 [Term] id: CHEBI:17641 name: 1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:11181 alt_id: CHEBI:553 alt_id: CHEBI:18951 def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." [] synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [UniProt:] synonym: "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [ChEBI:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)(C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMZRLNCOVFJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06720 "KEGG COMPOUND" xref: ChEBI:c0244 "UM-BBD compID" is_a: CHEBI:23468 [Term] id: CHEBI:17095 name: cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:23272 alt_id: CHEBI:20443 alt_id: CHEBI:12791 alt_id: CHEBI:10460 synonym: "1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "rel-(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:9552064 "Beilstein Registry Number" xref: UM-BBD:c0203 "UM-BBD compID" xref: KEGG COMPOUND:C06729 "KEGG COMPOUND" is_a: CHEBI:23468 [Term] id: CHEBI:49008 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid def: "The (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-POYBYMJQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17095 relationship: is_enantiomer_of CHEBI:49009 relationship: is_conjugate_acid_of CHEBI:58768 [Term] id: CHEBI:49009 name: (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid def: "A cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid that has formula C8H10O4." [] synonym: "(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-SVRRBLITSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17095 relationship: is_enantiomer_of CHEBI:49008 [Term] id: CHEBI:36104 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cyclohexadienecarboxylic acid that has formula C7H8O4." [] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" xref: Beilstein:2832887 "Beilstein Registry Number" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:17708 [Term] id: CHEBI:18340 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:23274 alt_id: CHEBI:554 synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] xref: UM-BBD:100459-00-5 "CAS Registry Number" xref: ChEBI:c0280 "UM-BBD compID" xref: KEGG COMPOUND:C06321 "KEGG COMPOUND" is_a: CHEBI:36104 relationship: is_conjugate_acid_of CHEBI:36465 [Term] id: CHEBI:37889 name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." [] synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [ChemIDplus:] synonym: "O[C@@H]1C=CC=C[C@@]1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32359-20-9 "CAS Registry Number" xref: Beilstein:7369721 "Beilstein Registry Number" is_a: CHEBI:18340 relationship: is_enantiomer_of CHEBI:37888 relationship: is_conjugate_acid_of CHEBI:60131 [Term] id: CHEBI:37888 name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." [] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@]1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-CAHLUQPWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10335631 "Beilstein Registry Number" is_a: CHEBI:18340 relationship: is_enantiomer_of CHEBI:37889 relationship: is_conjugate_acid_of CHEBI:60129 [Term] id: CHEBI:49262 name: cyclohexa-1,5-diene-1-carboxylic acid def: "A cyclohexadienecarboxylic acid that has formula C7H8O2." [] synonym: "cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydrobenzoic acid" RELATED [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QXHJRNVPNQKMLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:40002-23-1 "CAS Registry Number" xref: Beilstein:2431062 "Beilstein Registry Number" is_a: CHEBI:23468 [Term] id: CHEBI:15953 name: 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid alt_id: CHEBI:20734 alt_id: CHEBI:12221 alt_id: CHEBI:2203 def: "A cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position." [] synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEPLNUEGNSUTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4740780 "Beilstein Registry Number" xref: KEGG COMPOUND:C04584 "KEGG COMPOUND" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:57583 [Term] id: CHEBI:23483 name: cyclohexenecarboxylic acid synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:36999 name: perillic acid alt_id: CHEBI:25936 alt_id: CHEBI:29661 def: "A cyclohexenecarboxylic acid that has formula C10H14O2." [] synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenylcyclohex-1-enecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "Perillic acid" EXACT [KEGG COMPOUND:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7694-45-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090041 "LIPID MAPS instance" xref: ChEMBL:897865 "ChEMBL COMPOUND" xref: KEGG COMPOUND:7694-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C11924 "KEGG COMPOUND" relationship: has_role CHEBI:35610 relationship: is_conjugate_acid_of CHEBI:62641 is_a: CHEBI:23483 [Term] id: CHEBI:16119 name: shikimic acid alt_id: CHEBI:26664 alt_id: CHEBI:45740 alt_id: CHEBI:26662 alt_id: CHEBI:9133 def: "A cyclohexenecarboxylic acid that has formula C7H10O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Shikimic acid" EXACT [KEGG COMPOUND:] synonym: "Shikimate" RELATED [KEGG COMPOUND:] synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:138-59-0 "CAS Registry Number" xref: Beilstein:2210055 "Beilstein Registry Number" xref: ChEMBL:146711 "ChEMBL COMPOUND" xref: ChemIDplus:138-59-0 "CAS Registry Number" xref: PDBeChem:SKM "PDBeChem" xref: KEGG COMPOUND:C00493 "KEGG COMPOUND" xref: KEGG COMPOUND:138-59-0 "CAS Registry Number" is_a: CHEBI:23483 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:36208 [Term] id: CHEBI:30918 name: 3-dehydroshikimic acid alt_id: CHEBI:19999 alt_id: CHEBI:2052 alt_id: CHEBI:1488 def: "A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group." [] synonym: "(-)-3-dehydroshikimic acid" RELATED [ChEBI:] synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydroshikimic acid" RELATED [ChEBI:] synonym: "3-dehydroshikimic acid" EXACT [ChEBI:] synonym: "5-Dehydroshikimate" RELATED [KEGG COMPOUND:] synonym: "3-Dehydroshikimate" RELATED [KEGG COMPOUND:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLWWJZMPHJJOPH-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2099598 "Beilstein Registry Number" xref: Reaxys:2938338 "Reaxys Registry Number" xref: KEGG COMPOUND:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 is_a: CHEBI:35950 is_a: CHEBI:35970 is_a: CHEBI:37125 relationship: is_conjugate_acid_of CHEBI:16630 [Term] id: CHEBI:16428 name: 4-coumaroylshikimic acid alt_id: CHEBI:11980 alt_id: CHEBI:20350 alt_id: CHEBI:1814 def: "A cyclohexenecarboxylic acid that has formula C16H16O7." [] synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-O-(4-coumaroyl)shikimate" RELATED [ChEBI:] synonym: "4-Coumaroylshikimate" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-Coumaroyl)shikimate" RELATED [KEGG COMPOUND:] synonym: "C16H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVECSFFLZYNEBO-PDXJTRCTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147176 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 relationship: is_conjugate_acid_of CHEBI:57768 is_a: CHEBI:23483 [Term] id: CHEBI:42005 name: (1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid synonym: "[H]OC(=O)[C@]1([H])C([H])=C(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYKOQWMJZXRRM-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35970 is_a: CHEBI:35950 is_a: CHEBI:37125 relationship: is_conjugate_acid_of CHEBI:16630 relationship: has_functional_parent CHEBI:16119 [Term] id: CHEBI:37529 name: cyclohexenecarboxylate ester synonym: "cyclohexenecarboxylate esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:23483 is_a: CHEBI:51702 [Term] id: CHEBI:7798 name: oseltamivir alt_id: CHEBI:42582 def: "A cyclohexenecarboxylate ester that has formula C16H28N2O4." [] synonym: "1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-" RELATED [ChemIDplus:] synonym: "Agucort" RELATED BRAND_NAME [KEGG DRUG:] synonym: "GS-4104" RELATED [ChemIDplus:] synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oseltamivir" EXACT [KEGG COMPOUND:] synonym: "oseltamivir" RELATED INN [ChemIDplus:] synonym: "oseltamivir" RELATED INN [ChEBI:] synonym: "HSDB 7433" RELATED [ChemIDplus:] synonym: "(-)-oseltamivir" RELATED [ChEBI:] synonym: "oseltamivir" RELATED INN [ChEBI:] synonym: "oseltamivirum" RELATED INN [ChEBI:] synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate" RELATED [ChemIDplus:] synonym: "C16H28N2O4" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00198 "DrugBank" xref: KEGG COMPOUND:196618-13-0 "CAS Registry Number" xref: Wikipedia:Oseltamivir "Wikipedia" xref: ChEMBL:328121 "ChEMBL COMPOUND" xref: KEGG DRUG:D08306 "KEGG DRUG" xref: Patent:US5763483 "Patent" xref: Beilstein:8003908 "Beilstein Registry Number" xref: KEGG COMPOUND:C08092 "KEGG COMPOUND" xref: ChemIDplus:196618-13-0 "CAS Registry Number" is_a: CHEBI:37529 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:52425 [Term] id: CHEBI:25483 name: naphthoic acid synonym: "naphthalenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:36466 name: 1-naphthoic acid alt_id: CHEBI:19073 alt_id: CHEBI:34096 def: "A naphthoic acid that has formula C11H8O2." [] synonym: "naphthalene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthoic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-naphthalenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "1-Carboxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=LNETULKMXZVUST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:287598 "ChEMBL COMPOUND" xref: Gmelin:28651 "Gmelin Registry Number" xref: ChemIDplus:86-55-5 "CAS Registry Number" xref: Beilstein:1908896 "Beilstein Registry Number" xref: ChEBI:c0723 "UM-BBD compID" xref: NIST Chemistry WebBook:86-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C14091 "KEGG COMPOUND" xref: KEGG COMPOUND:86-55-5 "CAS Registry Number" is_a: CHEBI:25483 relationship: is_conjugate_acid_of CHEBI:36298 [Term] id: CHEBI:36106 name: 2-naphthoic acid alt_id: CHEBI:19725 alt_id: CHEBI:30900 alt_id: CHEBI:34299 def: "A naphthoic acid that has formula C11H8O2." [] synonym: "2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-naphthoic acid" RELATED [ChemIDplus:] synonym: "isonaphthoic acid" RELATED [ChemIDplus:] synonym: "2-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "beta-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Naphthalenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:287597 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:93-09-4 "CAS Registry Number" xref: ChemIDplus:93-09-4 "CAS Registry Number" xref: Beilstein:972039 "Beilstein Registry Number" xref: Gmelin:185326 "Gmelin Registry Number" xref: KEGG COMPOUND:C14101 "KEGG COMPOUND" xref: KEGG COMPOUND:93-09-4 "CAS Registry Number" is_a: CHEBI:25483 relationship: is_conjugate_acid_of CHEBI:36107 [Term] id: CHEBI:36108 name: 1-hydroxy-2-naphthoic acid alt_id: CHEBI:634 alt_id: CHEBI:19050 def: "A 2-naphthoic acid carrying a hydroxy substituent at the 1-position." [] synonym: "2-carboxy-1-naphthol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "1-hydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Naphthol-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1-hydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJJCQDRGABAVBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:480325 "ChEMBL COMPOUND" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:86-48-6 "CAS Registry Number" xref: KEGG COMPOUND:86-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C03203 "KEGG COMPOUND" xref: Beilstein:974438 "Beilstein Registry Number" xref: Gmelin:721746 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:15992 relationship: has_functional_parent CHEBI:36106 is_a: CHEBI:35868 [Term] id: CHEBI:51912 name: 6-dimethylamino-2-naphthoic acid def: "An aminonaphthalene that has formula C13H13NO2." [] synonym: "6-(dimethylamino)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(dimethylamino)-2-naphthoic acid" RELATED [IUPAC:] synonym: "C13H13NO2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13NO2/c1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12/h3-8H,1-2H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPBBTYSMWBVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2805490 "Beilstein Registry Number" is_a: CHEBI:38034 relationship: has_functional_parent CHEBI:36106 [Term] id: CHEBI:18094 name: 1,4-dihydroxy-2-naphthoic acid alt_id: CHEBI:18933 alt_id: CHEBI:539 def: "A dihydroxy monocarboxylic acid that has formula C11H8O4." [] synonym: "1,4-dihydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dihydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "C11H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:794636 "ChEMBL COMPOUND" xref: ChemIDplus:31519-22-9 "CAS Registry Number" xref: Beilstein:2111226 "Beilstein Registry Number" xref: KEGG COMPOUND:C03657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36106 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:11173 [Term] id: CHEBI:46831 name: naphthoate ester synonym: "naphthoate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:25483 [Term] id: CHEBI:29655 name: neocarzinostatin chromophore alt_id: CHEBI:41563 def: "A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA." [] synonym: "Neocarzinostatin chromophore" EXACT [KEGG COMPOUND:] synonym: "Ncs-chrom" RELATED [ChemIDplus:] synonym: "(1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H33NO12" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\\2)[C@H]1COC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZGIWPZCWHMVQL-UIYAJPBUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81604-85-5 "CAS Registry Number" xref: CiteXplore:20735485 "PubMed citation" xref: KEGG COMPOUND:81604-85-5 "CAS Registry Number" xref: CiteXplore:2524463 "PubMed citation" xref: CiteXplore:11916399 "PubMed citation" xref: Reaxys:4224827 "Reaxys Registry Number" xref: Wikipedia:Neocarzinostatin "Wikipedia" xref: CiteXplore:11955061 "PubMed citation" xref: CiteXplore:6220205 "PubMed citation" xref: CiteXplore:7582957 "PubMed citation" xref: CiteXplore:20336247 "PubMed citation" xref: CiteXplore:8466903 "PubMed citation" xref: CiteXplore:6223633 "PubMed citation" xref: CiteXplore:7582949 "PubMed citation" xref: CiteXplore:11735421 "PubMed citation" xref: CiteXplore:16546380 "PubMed citation" xref: CiteXplore:2976601 "PubMed citation" xref: KEGG COMPOUND:C12049 "KEGG COMPOUND" xref: CiteXplore:8362243 "PubMed citation" xref: PDBeChem:CHR "PDBeChem" relationship: has_role CHEBI:35610 is_a: CHEBI:46830 is_a: CHEBI:20954 is_a: CHEBI:39430 is_a: CHEBI:46831 [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acid synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:26421 [Term] id: CHEBI:15940 name: nicotinic acid alt_id: CHEBI:44319 alt_id: CHEBI:7559 alt_id: CHEBI:25538 def: "A pyridinemonocarboxylic acid in which the carboxy group is located at position 3." [] synonym: "nicotinic acid" RELATED INN [WHO MedNet:] synonym: "P.P. factor" RELATED [NIST Chemistry WebBook:] synonym: "3-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "acide nicotinique" RELATED INN [WHO MedNet:] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI:] synonym: "acido nicotinico" RELATED INN [WHO MedNet:] synonym: "3-Pyridylcarboxylic acid" RELATED [HMDB:] synonym: "anti-pellagra vitamin" RELATED [NIST Chemistry WebBook:] synonym: "m-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Nikotinsaeure" RELATED [ChEBI:] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B3" RELATED [ChEBI:] synonym: "acidum nicotinicum" RELATED INN [WHO MedNet:] synonym: "PP factor" RELATED [NIST Chemistry WebBook:] synonym: "pellagra preventive factor" RELATED [NIST Chemistry WebBook:] synonym: "NICOTINIC ACID" EXACT [PDBeChem:] synonym: "Nicotinic acid" EXACT [KEGG COMPOUND:] synonym: "3-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Niacin" RELATED [KEGG COMPOUND:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15627518 "PubMed citation" xref: CiteXplore:21632263 "PubMed citation" xref: Beilstein:109591 "Beilstein Registry Number" xref: DrugBank:DB00627 "DrugBank" xref: Reaxys:109591 "Reaxys Registry Number" xref: CiteXplore:18993152 "PubMed citation" xref: CiteXplore:19592242 "PubMed citation" xref: CiteXplore:19369827 "PubMed citation" xref: CiteXplore:22366213 "PubMed citation" xref: CiteXplore:22155410 "PubMed citation" xref: CiteXplore:15183629 "PubMed citation" xref: CiteXplore:19678716 "PubMed citation" xref: CiteXplore:12789870 "PubMed citation" xref: CiteXplore:16400392 "PubMed citation" xref: ChemIDplus:59-67-6 "CAS Registry Number" xref: CiteXplore:16945375 "PubMed citation" xref: CiteXplore:16018787 "PubMed citation" xref: Gmelin:3340 "Gmelin Registry Number" xref: MetaCyc:NIACINE "MetaCyc" xref: CiteXplore:18996527 "PubMed citation" xref: CiteXplore:19779335 "PubMed citation" xref: CiteXplore:16877271 "PubMed citation" xref: CiteXplore:16172771 "PubMed citation" xref: CiteXplore:22458880 "PubMed citation" xref: KEGG DRUG:D00049 "KEGG DRUG" xref: HMDB:HMDB01488 "HMDB" xref: CiteXplore:15311728 "PubMed citation" xref: CiteXplore:22116693 "PubMed citation" xref: Wikipedia:Niacin "Wikipedia" xref: CiteXplore:15037193 "PubMed citation" xref: CiteXplore:16767301 "PubMed citation" xref: CiteXplore:15205990 "PubMed citation" xref: ChEMBL:116656 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:59-67-6 "CAS Registry Number" xref: CiteXplore:18037924 "PubMed citation" xref: CiteXplore:16449845 "PubMed citation" xref: CiteXplore:12563315 "PubMed citation" xref: PDBeChem:NIO "PDBeChem" xref: KEGG COMPOUND:C00253 "KEGG COMPOUND" xref: KEGG COMPOUND:59-67-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:32544 relationship: has_role CHEBI:33229 relationship: has_role CHEBI:50247 relationship: has_role CHEBI:35679 is_a: CHEBI:26420 is_a: CHEBI:26416 [Term] id: CHEBI:16168 name: 6-hydroxynicotinic acid alt_id: CHEBI:2200 alt_id: CHEBI:12219 alt_id: CHEBI:20731 def: "The 6-hydroxy derivative of nicotinic acid." [] synonym: "6-hydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxynicotinic acid" EXACT [KEGG COMPOUND:] synonym: "6-Hydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:257993 "ChEMBL COMPOUND" xref: Beilstein:115991 "Beilstein Registry Number" xref: ChemIDplus:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01020 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:57664 is_a: CHEBI:38182 [Term] id: CHEBI:17693 name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid alt_id: CHEBI:11764 alt_id: CHEBI:19974 alt_id: CHEBI:1466 def: "A pyridone that has formula C8H9NO4." [] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT [UniProt:] synonym: "3-carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [ChEBI:] synonym: "3-Carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [KEGG COMPOUND:] synonym: "C8H9NO4" RELATED FORMULA [ChEBI:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccn(C)c(=O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHGOZKWYMCMKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04447 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:25340 is_a: CHEBI:38183 relationship: is_conjugate_acid_of CHEBI:58238 [Term] id: CHEBI:15821 name: 5-hydroxy-6-methylpyridine-3-carboxylic acid alt_id: CHEBI:11804 alt_id: CHEBI:11808 alt_id: CHEBI:1519 alt_id: CHEBI:20038 def: "The 5-hydroxy-6-methyl derivative of nicotinic acid." [] synonym: "5-hydroxy-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(cc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NYEFWJFPBFRRKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01270 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:57528 is_a: CHEBI:25340 [Term] id: CHEBI:16409 name: 5-pyridoxic acid alt_id: CHEBI:1525 def: "A hydroxymethylpyridine that has formula C8H9NO4." [] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "5-pyridoxic acid" EXACT [ChemIDplus:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZTVPVXKYQRJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:524-07-2 "CAS Registry Number" xref: Beilstein:162958 "Beilstein Registry Number" xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: is_conjugate_acid_of CHEBI:30960 is_a: CHEBI:38196 is_a: CHEBI:25340 relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:2124 name: 5-pyridoxolactone def: "A furopyridine that has formula C8H7NO3." [] synonym: "5-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc2C(=O)OCc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06052 "KEGG COMPOUND" xref: Beilstein:140335 "Beilstein Registry Number" xref: ChemIDplus:4543-56-0 "CAS Registry Number" is_a: CHEBI:38197 is_a: CHEBI:25000 relationship: has_functional_parent CHEBI:16409 [Term] id: CHEBI:49087 name: 2,6-dihydroxynicotinic acid def: "A pyridine that has formula C6H5NO4." [] synonym: "2,6-Dihydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "2,6-dihydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZQNUHGOYVJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15523 "KEGG COMPOUND" xref: Beilstein:136983 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:58780 is_a: CHEBI:26421 [Term] id: CHEBI:16453 name: 1,4,5,6-tetrahydro-6-oxonicotinic acid alt_id: CHEBI:533 alt_id: CHEBI:18925 alt_id: CHEBI:11168 def: "A 4-oxo monocarboxylic acid that has formula C6H7NO3." [] synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6-Tetrahydro-6-oxonicotinate" RELATED [KEGG COMPOUND:] synonym: "1,4,5,6-tetrahydro-6-oxonicotinic acid" EXACT [UniProt:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SDKCWSUZEUBWLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5155-13-5 "CAS Registry Number" xref: Beilstein:472164 "Beilstein Registry Number" xref: KEGG COMPOUND:C04226 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:57777 is_a: CHEBI:35950 [Term] id: CHEBI:31699 name: myo-inositol hexanicotinate def: "An inositol hexanicotinate that has formula C42H30N6O12." [] synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol hexanicotinate" RELATED [KEGG COMPOUND:] synonym: "Inositol niacinate" RELATED [KEGG COMPOUND:] synonym: "C42H30N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZCIDXOLLEMOO-GYSGTQPESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:77649 "Beilstein Registry Number" xref: KEGG COMPOUND:C13283 "KEGG COMPOUND" xref: Beilstein:471092 "Beilstein Registry Number" xref: KEGG COMPOUND:6556-11-2 "CAS Registry Number" xref: ChEMBL:725642 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:33064 [Term] id: CHEBI:33064 name: inositol hexanicotinate def: "An inositol nicotinate that has formula C42H30N6O12." [] synonym: "inositol niacinate" RELATED [ChemIDplus:] synonym: "hexanicotinoyl inositol" RELATED [ChemIDplus:] synonym: "cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H30N6O12" RELATED FORMULA [ChEBI:] synonym: "O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZCIDXOLLEMOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471091 "Beilstein Registry Number" xref: ChemIDplus:6556-11-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:50134 [Term] id: CHEBI:27748 name: D-ribosylnicotinic acid alt_id: CHEBI:25531 alt_id: CHEBI:61161 alt_id: CHEBI:7560 def: "A pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position." [] synonym: "nicotinic acid riboside" RELATED [ChEBI:] synonym: "3-carboxy-1-(D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotinate D-ribonucleoside" RELATED [KEGG COMPOUND:] synonym: "C11H14NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:7043166 "Reaxys Registry Number" xref: Beilstein:7043166 "Beilstein Registry Number" xref: ChEMBL:500002 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05841 "KEGG COMPOUND" is_a: CHEBI:47896 relationship: has_functional_parent CHEBI:15940 relationship: is_conjugate_acid_of CHEBI:58527 [Term] id: CHEBI:50135 name: cyclitol nicotinate def: "A cyclitol ester that is any cyclitol in which at least one hydroxyl hydrogen is substituted by a nitotinoyl group." [] synonym: "cyclitol nicotinates" RELATED [ChEBI:] synonym: "cyclitol nicotinate" EXACT [ChEBI:] relationship: has_functional_parent CHEBI:23451 is_a: CHEBI:64426 relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:50134 name: inositol nicotinate synonym: "inositol nicotinates" RELATED [ChEBI:] synonym: "inositol nicotinate" EXACT [ChEBI:] is_a: CHEBI:50135 [Term] id: CHEBI:28747 name: picolinic acid alt_id: CHEBI:8201 alt_id: CHEBI:47159 alt_id: CHEBI:26128 def: "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 2 is replaced by a carboxy group." [] synonym: "alpha-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picolinic acid" RELATED [ChEBI:] synonym: "2-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Picolinic acid" EXACT [KEGG COMPOUND:] synonym: "PYRIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:216107 "ChEMBL COMPOUND" xref: Gmelin:3318 "Gmelin Registry Number" xref: Beilstein:109595 "Beilstein Registry Number" xref: Wikipedia:Picolinic_acid "Wikipedia" xref: ChemIDplus:98-98-6 "CAS Registry Number" xref: NIST Chemistry WebBook:98-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C10164 "KEGG COMPOUND" xref: KEGG COMPOUND:98-98-6 "CAS Registry Number" xref: PDBeChem:6PC "PDBeChem" is_a: CHEBI:26420 relationship: is_conjugate_acid_of CHEBI:38184 relationship: has_role CHEBI:64345 [Term] id: CHEBI:62961 name: clopyralid def: "An organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure." [] synonym: "Acide dichloro-3,6 picolinique" RELATED [ChemIDplus:] synonym: "3,6-dichloropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acide 3,6-dichloropicolinique" RELATED [ChemIDplus:] synonym: "3,6-Dichloropicolinic acid" RELATED [ChemIDplus:] synonym: "C6H3Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HUBANNPOLNYSAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:473755 "Reaxys Registry Number" xref: CiteXplore:21692509 "PubMed citation" xref: CiteXplore:21184051 "PubMed citation" xref: CiteXplore:19777152 "PubMed citation" xref: Wikipedia:Clopyralid "Wikipedia" xref: ChemIDplus:1702-17-6 "CAS Registry Number" xref: CiteXplore:19264403 "PubMed citation" xref: CiteXplore:19222158 "PubMed citation" xref: Beilstein:473755 "Beilstein Registry Number" xref: ChEMBL:1162475 "ChEMBL COMPOUND" xref: CiteXplore:20657461 "PubMed citation" is_a: CHEBI:26421 relationship: has_role CHEBI:24527 is_a: CHEBI:38656 relationship: has_functional_parent CHEBI:28747 [Term] id: CHEBI:6032 name: isonicotinic acid def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." [] synonym: "pyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isonicotinic acid" EXACT [KEGG COMPOUND:] synonym: "p-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "gamma-picolinic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "isonicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109599 "Beilstein Registry Number" xref: KEGG COMPOUND:55-22-1 "CAS Registry Number" xref: Wikipedia:Isonicotinic_Acid "Wikipedia" xref: KEGG COMPOUND:C07446 "KEGG COMPOUND" xref: Gmelin:68876 "Gmelin Registry Number" xref: ChemIDplus:55-22-1 "CAS Registry Number" xref: NIST Chemistry WebBook:55-22-1 "CAS Registry Number" xref: ChEMBL:311714 "ChEMBL COMPOUND" is_a: CHEBI:26420 relationship: is_conjugate_acid_of CHEBI:38186 [Term] id: CHEBI:17405 name: 4-pyridoxic acid alt_id: CHEBI:20474 alt_id: CHEBI:1928 def: "A vitamin B6 that has formula C8H9NO4." [] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid" RELATED [ChEBI:] synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" RELATED [ChemIDplus:] synonym: "4-pyridoxylic acid" RELATED [ChemIDplus:] synonym: "pyridoxic acid" RELATED [ChemIDplus:] synonym: "4-pyridoxinecarboxylic acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pyridoxinic acid" RELATED [ChemIDplus:] synonym: "4-Pyridoxate" RELATED [KEGG COMPOUND:] synonym: "4-Pyridoxic acid" EXACT [KEGG COMPOUND:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:384006 "Beilstein Registry Number" xref: ChemIDplus:82-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C00847 "KEGG COMPOUND" xref: KEGG COMPOUND:82-82-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:6032 is_a: CHEBI:25340 is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:27306 relationship: is_conjugate_acid_of CHEBI:30959 [Term] id: CHEBI:16871 name: 4-pyridoxolactone alt_id: CHEBI:12044 alt_id: CHEBI:1929 alt_id: CHEBI:20475 def: "A furopyridine that has formula C8H7NO3." [] synonym: "4-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc2COC(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4753-19-9 "CAS Registry Number" xref: Beilstein:140752 "Beilstein Registry Number" xref: KEGG COMPOUND:C00971 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17405 is_a: CHEBI:38197 is_a: CHEBI:25000 [Term] id: CHEBI:6030 name: isoniazide def: "A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine." [] synonym: "isonicotinic acid hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinic hydrazide" RELATED [ChEBI:] synonym: "Isonicotinsaeurehydrazid" RELATED [ChEBI:] synonym: "isonicotinoylhydrazide" RELATED [IUPAC:] synonym: "pyridine-4-carboxylic acid hydrazide" RELATED [ChEBI:] synonym: "Isoniazid" RELATED [KEGG COMPOUND:] synonym: "pyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pyridinecarbohydrazide" RELATED [ChEBI:] synonym: "isonicotinohydrazide" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:445303 "PubMed citation" xref: NIST Chemistry WebBook:54-85-3 "CAS Registry Number" xref: ChemIDplus:54-85-3 "CAS Registry Number" xref: Gmelin:82804 "Gmelin Registry Number" xref: Beilstein:119374 "Beilstein Registry Number" xref: ChEMBL:104941 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07054 "KEGG COMPOUND" xref: KEGG COMPOUND:54-85-3 "CAS Registry Number" xref: Wikipedia:Isoniazid "Wikipedia" xref: Reaxys:119374 "Reaxys Registry Number" xref: CiteXplore:18220565 "PubMed citation" xref: CiteXplore:19183459 "PubMed citation" is_a: CHEBI:35363 is_a: CHEBI:6032 [Term] id: CHEBI:7207 name: N'-acetylisoniazid def: "A carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom." [] synonym: "1-Acetyl-2-isonicotinoylhydrazine" RELATED [ChemIDplus:] synonym: "N'-acetylpyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-N'-isonicotinoylhydrazine" RELATED [ChEBI:] synonym: "N-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "(N)1-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "N-Acetylisonicotinylhydrazide" RELATED [ChemIDplus:] synonym: "Acetyl isoniazid" RELATED [ChemIDplus:] synonym: "Acetylisoniazid" RELATED [ChEBI:] synonym: "C8H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1078-38-2 "CAS Registry Number" xref: Reaxys:154108 "Reaxys Registry Number" xref: ChEMBL:966115 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07585 "KEGG COMPOUND" xref: ChemIDplus:1078-38-2 "CAS Registry Number" xref: CiteXplore:12503812 "PubMed citation" relationship: has_functional_parent CHEBI:6030 is_a: CHEBI:35363 relationship: has_role CHEBI:25212 [Term] id: CHEBI:26447 name: pyrimidinemonocarboxylic acid synonym: "pyrimidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:39447 [Term] id: CHEBI:27592 name: ectoine alt_id: CHEBI:4756 alt_id: CHEBI:23898 alt_id: CHEBI:49406 def: "A carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid." [] synonym: "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ectoine" RELATED [ChEBI:] synonym: "(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Ectoine" EXACT [KEGG COMPOUND:] synonym: "C6H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=N[C@@H](CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7288977 "Beilstein Registry Number" xref: Wikipedia:Ectoine "Wikipedia" xref: Reaxys:7288977 "Reaxys Registry Number" xref: MetaCyc:ECTOINE "MetaCyc" xref: KEGG COMPOUND:C06231 "KEGG COMPOUND" xref: ChemIDplus:96702-03-3 "CAS Registry Number" xref: PDBeChem:4CS "PDBeChem" relationship: is_tautomer_of CHEBI:58515 is_a: CHEBI:35359 relationship: is_conjugate_acid_of CHEBI:63475 relationship: has_role CHEBI:25728 is_a: CHEBI:26447 [Term] id: CHEBI:25722 name: orotidine is_a: CHEBI:26447 is_a: CHEBI:27242 [Term] id: CHEBI:17477 name: uracil-5-carboxylic acid alt_id: CHEBI:27211 alt_id: CHEBI:15289 alt_id: CHEBI:27212 alt_id: CHEBI:9883 def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." [] synonym: "2,4-Dihydroxy-5-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Isoorotic acid" RELATED [ChemIDplus:] synonym: "5-Carboxyuracil" RELATED [ChemIDplus:] synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Uracil-5-carboxylic acid" EXACT [ChemIDplus:] synonym: "Steviolbioside" RELATED [ChemIDplus:] synonym: "uracil 5-carboxylic acid" RELATED [UniProt:] synonym: "Uracil 5-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Uracil 5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H4N2O4" RELATED FORMULA [ChEBI:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:785322 "ChEMBL COMPOUND" xref: KEGG COMPOUND:23945-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C03030 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26447 relationship: is_conjugate_acid_of CHEBI:58159 [Term] id: CHEBI:16742 name: orotic acid alt_id: CHEBI:7787 alt_id: CHEBI:44781 alt_id: CHEBI:25720 def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." [] synonym: "Orotsaeure" RELATED [ChEBI:] synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Uracil-6-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Orotic acid" EXACT [KEGG COMPOUND:] synonym: "OROTIC ACID" EXACT [PDBeChem:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101990 "Gmelin Registry Number" xref: Beilstein:383901 "Beilstein Registry Number" xref: NIST Chemistry WebBook:65-86-1 "CAS Registry Number" xref: ChEMBL:797367 "ChEMBL COMPOUND" xref: ChemIDplus:65-86-1 "CAS Registry Number" xref: KEGG COMPOUND:65-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C00295 "KEGG COMPOUND" xref: PDBeChem:ORO "PDBeChem" is_a: CHEBI:26447 relationship: has_functional_parent CHEBI:17568 relationship: is_conjugate_acid_of CHEBI:30839 [Term] id: CHEBI:42132 name: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:42535 name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 is_a: CHEBI:38337 is_a: CHEBI:37143 [Term] id: CHEBI:49432 name: 5-hydroxyectoine def: "A carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid." [] synonym: "4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-" RELATED [ChEBI:] synonym: "(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-2-methyl-5-hydroxy-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" RELATED [ChEBI:] synonym: "(4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine" RELATED [ChEBI:] synonym: "beta-hydroxyectoine" RELATED [ChEBI:] synonym: "hydroxyectoine" RELATED [ChEBI:] synonym: "C6H10N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1=N[C@@H]([C@@H](O)CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIIBBJKLKFTNQO-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14124667 "Reaxys Registry Number" xref: CiteXplore:16098972 "PubMed citation" xref: KEGG COMPOUND:C16432 "KEGG COMPOUND" xref: PDBeChem:6CS "PDBeChem" is_a: CHEBI:26447 is_a: CHEBI:35359 is_a: CHEBI:35681 relationship: is_conjugate_acid_of CHEBI:63524 [Term] id: CHEBI:35366 name: fatty acid alt_id: CHEBI:24024 alt_id: CHEBI:4984 alt_id: CHEBI:13633 def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax." [] synonym: "fatty acids" RELATED [ChEBI:] synonym: "acidos grasos" RELATED [ChEBI:] synonym: "acide gras" RELATED [ChEBI:] synonym: "acides gras" RELATED [ChemIDplus:] synonym: "acido graso" RELATED [ChEBI:] synonym: "Fettsaeure" RELATED [ChEBI:] synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC:] synonym: "Fettsaeuren" RELATED [ChEBI:] synonym: "Fatty acid" EXACT [KEGG COMPOUND:] synonym: "CHO2R" RELATED FORMULA [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14300208 "PubMed citation" xref: CiteXplore:14287444 "PubMed citation" xref: Wikipedia:Fatty_acid "Wikipedia" xref: CiteXplore:14328676 "PubMed citation" xref: KEGG COMPOUND:C00162 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:18059 [Term] id: CHEBI:35748 name: fatty acid ester alt_id: CHEBI:35747 alt_id: CHEBI:27315 synonym: "fatty acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:35366 is_a: CHEBI:18059 [Term] id: CHEBI:35912 name: methyl (Z)-dec-2-ene-4,6,8-triynoate alt_id: CHEBI:18812 alt_id: CHEBI:451 is_a: CHEBI:35914 is_a: CHEBI:35748 [Term] id: CHEBI:27542 name: methyl oleate alt_id: CHEBI:25666 alt_id: CHEBI:7742 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:16196 [Term] id: CHEBI:35914 name: methyl dec-2-ene-4,6,8-triynoate is_a: CHEBI:35748 [Term] id: CHEBI:4366 name: dehydromatricaria ester is_a: CHEBI:35914 [Term] id: CHEBI:16079 name: benzyl 2-methyl-3-oxobutanoate alt_id: CHEBI:3052 alt_id: CHEBI:22741 alt_id: CHEBI:13887 def: "A beta-ketoester that has formula C12H14O3." [] synonym: "benzyl 2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl 2-methyl-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C12H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKNHVWOSKITDKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04000 "KEGG COMPOUND" is_a: CHEBI:35748 is_a: CHEBI:51849 [Term] id: CHEBI:28707 name: ethyl (R)-3-hydroxybutanoate alt_id: CHEBI:4889 alt_id: CHEBI:23985 def: "A fatty acid ester that has formula C6H12O3." [] synonym: "ethyl (3R)-3-hydroxybutanoate" RELATED [ChEBI:] synonym: "Ethyl (R)-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMSUIQOIVADKIM-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721368 "Beilstein Registry Number" xref: KEGG COMPOUND:C03499 "KEGG COMPOUND" is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:17066 [Term] id: CHEBI:22748 name: benzyl 2-methyl-3-hydroxybutanoate is_a: CHEBI:35748 [Term] id: CHEBI:16239 name: benzyl (2R,3S)-3-hydroxy-2-methylbutanoate alt_id: CHEBI:22739 alt_id: CHEBI:3050 alt_id: CHEBI:13886 def: "A benzyl 2-methyl-3-hydroxybutanoate that has formula C12H16O3." [] synonym: "benzyl (2R,3S)-3-hydroxy-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDARBCCMTDKLBW-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04561 "KEGG COMPOUND" is_a: CHEBI:22748 [Term] id: CHEBI:28769 name: benzyl (2S,3S)-2-methyl-3-hydroxybutanoate alt_id: CHEBI:3051 alt_id: CHEBI:22740 is_a: CHEBI:22748 [Term] id: CHEBI:18119 name: ethyl 3-oxohexanoate alt_id: CHEBI:14227 alt_id: CHEBI:23988 alt_id: CHEBI:4894 def: "A fatty acid ester that has formula C8H14O3." [] synonym: "ethyl 3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl 3-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "Ethyl butyrylacetate" RELATED [KEGG COMPOUND:] synonym: "C8H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02975 "KEGG COMPOUND" xref: KEGG COMPOUND:3249-68-1 "CAS Registry Number" is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:28422 [Term] id: CHEBI:28444 name: methyl 2-diazo-2-acetamidohexanoate alt_id: CHEBI:6850 alt_id: CHEBI:25245 is_a: CHEBI:35748 [Term] id: CHEBI:23997 name: ethyl 3-hydroxyhexanoate is_a: CHEBI:35748 [Term] id: CHEBI:16641 name: ethyl (R)-3-hydroxyhexanoate alt_id: CHEBI:4890 alt_id: CHEBI:14225 alt_id: CHEBI:23986 def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." [] synonym: "ethyl (3R)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (R)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRIITRHDCNUHV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03864 "KEGG COMPOUND" is_a: CHEBI:23997 [Term] id: CHEBI:16036 name: ethyl (S)-3-hydroxyhexanoate alt_id: CHEBI:23987 alt_id: CHEBI:14226 alt_id: CHEBI:4891 def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." [] synonym: "ethyl (3S)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (S)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRIITRHDCNUHV-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03865 "KEGG COMPOUND" is_a: CHEBI:23997 [Term] id: CHEBI:28366 name: phorbol 13-decanoate 12-tiglate alt_id: CHEBI:8118 alt_id: CHEBI:26016 def: "A phorbol ester that has formula C35H52O8." [] synonym: "phorbol caprate, tiglate" RELATED [ChemIDplus:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phorbol 12-tiglate 13-decanoate" RELATED [KEGG COMPOUND:] synonym: "C35H52O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\\C)=C\\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWYNFKKVBDGBLL-KFWZAFQTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09157 "KEGG COMPOUND" xref: KEGG COMPOUND:59086-92-9 "CAS Registry Number" xref: ChemIDplus:59086-92-9 "CAS Registry Number" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:15581 name: methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate alt_id: CHEBI:25244 alt_id: CHEBI:6848 alt_id: CHEBI:14592 def: "A fatty acid ester that has formula C17H28O3." [] synonym: "methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "C17H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPVQJXZBSGXTGJ-TZDLBHCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04867 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36024 is_a: CHEBI:35748 [Term] id: CHEBI:17598 name: phorbol 12,13-dibutanoate alt_id: CHEBI:8117 alt_id: CHEBI:8120 alt_id: CHEBI:26015 alt_id: CHEBI:14789 def: "A phorbol ester that has formula C28H40O8." [] synonym: "PDBu" RELATED [ChEBI:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbol 12,13-dibutyrate" RELATED [ChemIDplus:] synonym: "Phorbol-12,13-dibutyrate" RELATED [KEGG COMPOUND:] synonym: "Phorbol 12,13-dibutanoate" EXACT [KEGG COMPOUND:] synonym: "C28H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQJRUJTZSGYBEZ-YVQNUNKESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:134952 "ChEMBL COMPOUND" xref: Beilstein:6551234 "Beilstein Registry Number" xref: KEGG COMPOUND:C03634 "KEGG COMPOUND" xref: KEGG COMPOUND:37558-16-0 "CAS Registry Number" xref: ChemIDplus:37558-16-0 "CAS Registry Number" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:17727 name: phorbol 13-butanoate alt_id: CHEBI:26017 alt_id: CHEBI:8119 alt_id: CHEBI:14790 def: "A phorbol ester that has formula C24H34O7." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phorbol 13-butanoate" EXACT [KEGG COMPOUND:] synonym: "C24H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZXHDWWEDNRATG-JUDMOCROSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03019 "KEGG COMPOUND" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:40303 name: lovastatin alt_id: CHEBI:6544 alt_id: CHEBI:40299 def: "A delta-lactone that has formula C24H36O5." [] synonym: "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate" RELATED [ChemIDplus:] synonym: "Lovastatin" EXACT [KEGG COMPOUND:] synonym: "Mevinolin" RELATED [ChemIDplus:] synonym: "Mevacor" RELATED BRAND_NAME [ChemIDplus:] synonym: "6alpha-methylcompactin" RELATED [ChemIDplus:] synonym: "ML-530B" RELATED [KEGG DRUG:] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone" RELATED [ChemIDplus:] synonym: "MK-803" RELATED [KEGG DRUG:] synonym: "LOVASTATIN" EXACT [PDBeChem:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Lovastatin "Wikipedia" xref: ChEMBL:109495 "ChEMBL COMPOUND" xref: KEGG DRUG:D00359 "KEGG DRUG" xref: ChemIDplus:75330-75-5 "CAS Registry Number" xref: KEGG DRUG:75330-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C07074 "KEGG COMPOUND" xref: ChemIDplus:3631989 "Beilstein Registry Number" xref: PDBeChem:803 "PDBeChem" relationship: has_role CHEBI:35679 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35664 is_a: CHEBI:18946 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:10319 [Term] id: CHEBI:9150 name: simvastatin alt_id: CHEBI:45577 def: "A fatty acid ester comprising a dihydroxyheptanoic acid unit condensed into a lactone; a partially reduced naphthalene structure; and a 2,2-dimethylbutyric acyl substituent at C17. It is used as a cholesterol-lowering and anti-cardiovascular disease drug." [] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "MK-733" RELATED [KEGG DRUG:] synonym: "Simvastatin" EXACT [KEGG DRUG:] synonym: "simvastatin" RELATED INN [DrugBank:] synonym: "Simvastatina" RELATED [ChemIDplus:] synonym: "Simvastatine" RELATED [ChemIDplus:] synonym: "Simvastatinum" RELATED [ChemIDplus:] synonym: "2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one" RELATED [ChemIDplus:] synonym: "Zocor" RELATED [ChemIDplus:] synonym: "C25H38O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4768037 "Beilstein Registry Number" xref: Patent:EP33538 "Patent" xref: ChEMBL:238562 "ChEMBL COMPOUND" xref: DrugBank:DB00641 "DrugBank" xref: Wikipedia:Simvastatin "Wikipedia" xref: Patent:US4444784 "Patent" xref: KEGG DRUG:79902-63-9 "CAS Registry Number" xref: KEGG DRUG:D00434 "KEGG DRUG" xref: ChemIDplus:79902-63-9 "CAS Registry Number" relationship: has_role CHEBI:35679 relationship: has_role CHEBI:35664 is_a: CHEBI:18946 relationship: has_functional_parent CHEBI:10319 is_a: CHEBI:35748 [Term] id: CHEBI:38726 name: methyl 3-hydroxybut-2-enoate def: "A fatty acid ester that has formula C5H8O3." [] synonym: "methyl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHVOJYDALVUWPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1922453 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:35748 [Term] id: CHEBI:26576 name: ricinoleate ester relationship: has_functional_parent CHEBI:28592 is_a: CHEBI:35748 [Term] id: CHEBI:42070 name: \{(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yloxy]tetrahydrofuran-2-yl\}methyl nonanoate is_a: CHEBI:47030 is_a: CHEBI:46942 is_a: CHEBI:47019 is_a: CHEBI:35748 [Term] id: CHEBI:46279 name: (3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate is_a: CHEBI:35748 is_a: CHEBI:47023 [Term] id: CHEBI:40494 name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy\}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate is_a: CHEBI:39433 is_a: CHEBI:35748 [Term] id: CHEBI:40482 name: (1S,3R,7S,8S,8aR)-8-\{2-[(2S,4R)-4-hydroxy-1-\{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl\}-6-oxopiperidin-2-yl]ethyl\}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate is_a: CHEBI:25477 is_a: CHEBI:48589 is_a: CHEBI:35748 [Term] id: CHEBI:50898 name: enanthate ester synonym: "heptanoate esters" RELATED [ChEBI:] synonym: "heptanoate ester" RELATED [ChEBI:] synonym: "enanthate esters" RELATED [ChEBI:] synonym: "enanthate ester" EXACT [ChEBI:] is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:45571 [Term] id: CHEBI:9464 name: testosterone enanthate def: "An enanthate ester that has formula C26H40O3." [] synonym: "3-oxoandrost-4-en-17beta-yl heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-((1-Oxoheptyl)oxy)androst-4-en-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxyandrost-4-en-3-one heptanoate" RELATED [NIST Chemistry WebBook:] synonym: "Testosterone heptanoate" RELATED [ChemIDplus:] synonym: "17-Hydroxyandrost-4-en-3-one, 17-heptanoate" RELATED [ChemIDplus:] synonym: "Testosterone 17-enanthate" RELATED [ChemIDplus:] synonym: "C26H40O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00958 "KEGG DRUG" xref: NIST Chemistry WebBook:315-37-7 "CAS Registry Number" xref: Beilstein:3170544 "Beilstein Registry Number" xref: ChEMBL:774286 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08157 "KEGG COMPOUND" xref: DrugBank:DB00624 "DrugBank" xref: LIPID MAPS:LMST02020075 "LIPID MAPS instance" xref: ChemIDplus:315-37-7 "CAS Registry Number" xref: KEGG COMPOUND:315-37-7 "CAS Registry Number" is_a: CHEBI:50898 is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:50113 [Term] id: CHEBI:64761 name: propyl stearate def: "A fatty acid ester obtained by formal condensation between the carboxy group of stearic (octadecanoic) acid and the hydroxy group of propanol." [] synonym: "stearic acid propyl ester" RELATED [ChEBI:] synonym: "propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecanoic acid, propyl ester" RELATED [ChemIDplus:] synonym: "C21H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTAXGNQLYFDKEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18661154 "PubMed citation" xref: Reaxys:1791376 "Reaxys Registry Number" xref: CiteXplore:18795330 "PubMed citation" xref: NIST Chemistry WebBook:3634-92-2 "CAS Registry Number" xref: ChemIDplus:3634-92-2 "CAS Registry Number" is_a: CHEBI:35748 relationship: has_role CHEBI:26619 [Term] id: CHEBI:59238 name: cyclic fatty acid is_a: CHEBI:35366 [Term] id: CHEBI:35744 name: carbocyclic fatty acid def: "Any fatty acid containing a ring composed of carbon atoms." [] synonym: "carbocyclic fatty acids" RELATED [ChEBI:] is_a: CHEBI:59238 [Term] id: CHEBI:23497 name: cyclopentenyl fatty acid def: "A carbocyclic, unsaturated fatty acid containing a cyclopentene ring at any point in the carbon chain." [] synonym: "cyclopentenyl fatty acids" RELATED [ChEBI:] xref: CiteXplore:990306 "PubMed citation" is_a: CHEBI:35744 is_a: CHEBI:27208 [Term] id: CHEBI:27939 name: chaulmoogric acid alt_id: CHEBI:3582 alt_id: CHEBI:23088 def: "A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position." [] synonym: "Chaulmoogrylsaeure" RELATED [ChEBI:] synonym: "(S)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChemIDplus:] synonym: "2-Cyclopentene-1-tridecanoic acid" RELATED [ChemIDplus:] synonym: "acido chaulmogrico" RELATED [ChEBI:] synonym: "Chaulmoograsaeure" RELATED [ChEBI:] synonym: "hydnocarpylacetic acid" RELATED [ChEBI:] synonym: "13-cyclopent-2-en-1-yltridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide chaulmoogrique" RELATED [ChEBI:] synonym: "13-(Cyclopent-2-enyl)tridecanoic acid" RELATED [ChemIDplus:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCCCCCC1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVQWNRDPAAMJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1161033 "ChEMBL COMPOUND" xref: CiteXplore:7242271 "PubMed citation" xref: Reaxys:1972981 "Reaxys Registry Number" xref: NIST Chemistry WebBook:29106-32-9 "CAS Registry Number" xref: CiteXplore:19404779 "PubMed citation" xref: CiteXplore:6789828 "PubMed citation" xref: ChemIDplus:29106-32-9 "CAS Registry Number" xref: KEGG COMPOUND:C08282 "KEGG COMPOUND" is_a: CHEBI:15904 is_a: CHEBI:25413 is_a: CHEBI:23497 [Term] id: CHEBI:61389 name: (R)-chaulmoogric acid def: "The (R)-enantiomer of chaulmoogric acid." [] synonym: "13-[(R)-cyclopent-2-enyl]-tridecanoic acid" RELATED [ChEBI:] synonym: "(R)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChEBI:] synonym: "13-(R)-Cyclopent-2-enyl-tridecansaeure" RELATED [ChEBI:] synonym: "acido (R)-chaulmogrico" RELATED [ChEBI:] synonym: "13-(R)-cyclopent-2-enyl-tridecanoic acid" RELATED [ChEBI:] synonym: "(+)-Chaulmoograsauere" RELATED [ChEBI:] synonym: "13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide (R)-chaulmoogrique" RELATED [ChEBI:] synonym: "13-[(R)-Cyclopent-2-enyl]-tridecansauere" RELATED [ChEBI:] synonym: "(R)-13-(cyclopent-2-en-1-yl)tridecanoic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVQWNRDPAAMJB-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3204530 "Reaxys Registry Number" is_a: CHEBI:27939 [Term] id: CHEBI:61391 name: (S)-chaulmoogric acid def: "The (S)-enantiomer of chaulmoogric acid." [] synonym: "13-[(S)-cyclopent-2-enyl]-tridecanoic acid" RELATED [ChEBI:] synonym: "(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid" RELATED [ChEBI:] synonym: "(S)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChEBI:] synonym: "13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-(S)-cyclopent-2-enyl-tridecanoic acid" RELATED [ChEBI:] synonym: "acido (S)-chaulmogrico" RELATED [ChEBI:] synonym: "(-)-Chaulmoograsauere" RELATED [ChEBI:] synonym: "13-[(S)-Cyclopent-2-enyl]-tridecansauere" RELATED [ChEBI:] synonym: "acide (S)-chaulmoogrique" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVQWNRDPAAMJB-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6793245 "Reaxys Registry Number" xref: ChemIDplus:29106-32-9 "CAS Registry Number" is_a: CHEBI:27939 [Term] id: CHEBI:26117 name: phytodienoic acid synonym: "phytodienoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:23497 [Term] id: CHEBI:61671 name: hydnocarpic acid def: "A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position." [] synonym: "11-cyclopent-2-enyl-undecanoic acid" RELATED [ChEBI:] synonym: "2-cyclopentene-1-undecanoic acid" RELATED [LIPID MAPS:] synonym: "11-cyclopent-2-en-1-ylundecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydnocarpsaeure" RELATED [ChEBI:] synonym: "11-(2-Cyclopenten-1-yl)undecanoic acid" RELATED [LIPID MAPS:] synonym: "11-(cyclopent-2-enyl)hendecanoic acid" RELATED [LIPID MAPS:] synonym: "11-Cyclopent-2-enyl-undecansaeure" RELATED [ChEBI:] synonym: "11-Cp 11:0" RELATED [ChEBI:] synonym: "hydnocarpic acids" RELATED [ChEBI:] synonym: "C16H28O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCCC1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRELFLQJDOTNLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16748332 "PubMed citation" xref: CiteXplore:4736502 "PubMed citation" xref: CiteXplore:4799554 "PubMed citation" xref: Reaxys:2051523 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01140023 "LIPID MAPS instance" is_a: CHEBI:23497 is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:61675 name: (R)-hydnocarpic acid def: "An optically active form of hydnocarpic acid having (R)-configuration." [] synonym: "(R)-11-(cyclopent-2-enyl)hendecanoic acid" RELATED [ChEBI:] synonym: "11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-cyclopentene-1-undecanoic acid" RELATED [ChEBI:] synonym: "11-(2-Cyclopenten-1-yl)undecanoic acid" RELATED [ChemIDplus:] synonym: "11-((R)-Cyclopent-2-enyl)-undecansaeure" RELATED [ChEBI:] synonym: "C16H28O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRELFLQJDOTNLJ-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16795 "KEGG COMPOUND" xref: CiteXplore:4799554 "PubMed citation" xref: Reaxys:3202412 "Reaxys Registry Number" xref: ChemIDplus:459-67-6 "CAS Registry Number" is_a: CHEBI:61671 [Term] id: CHEBI:61673 name: 13-cyclopent-2-en-1-yltridec-6-enoic acid def: "A cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13." [] synonym: "13-(2-cyclopentenyl)-6-tridecenoic acid" RELATED [LIPID MAPS:] synonym: "gorlic acids" RELATED [ChEBI:] synonym: "2-cyclopentene-1-tridecenoic acid" RELATED [LIPID MAPS:] synonym: "13-cyclopent-2-en-1-yltridec-6-enoic acids" RELATED [ChEBI:] synonym: "13-Cyclopent-2-enyl-tridec-6-ensaeuren" RELATED [ChEBI:] synonym: "13-cyclopent-2-en-1-yltridec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-(2-cyclopenten-1-yl)tridecenoic acid" RELATED [LIPID MAPS:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=XADKGDBMULSEAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3206224 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030197 "LIPID MAPS instance" is_a: CHEBI:23497 is_a: CHEBI:15904 is_a: CHEBI:26208 [Term] id: CHEBI:61676 name: gorlic acid def: "A 13-cyclopent-2-en-1-yltridec-6-enoic acid having R-configuration and a cis-double bond at position 6." [] synonym: "(6Z)-13-[(1R)-cyclopent-2-en-1-yl]tridec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gorlisaeure" RELATED [ChEBI:] synonym: "13R-(2-cyclopenten-1-yl)-6Z-tridecenoic acid" RELATED [LIPID MAPS:] synonym: "13-(1R)-Cp 6c-13:1" RELATED [ChEBI:] synonym: "13R-Cyclopent-2-enyl-tridec-cis-6-ensaeure" RELATED [ChEBI:] synonym: "13-Cp 6c-13:1" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC\\C=C/CCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XADKGDBMULSEAC-MMTGSJLXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01140020 "LIPID MAPS instance" is_a: CHEBI:61673 [Term] id: CHEBI:23501 name: cyclopropenyl fatty acid def: "Any fatty acid containing a three-membered carbocyclic unit which includes a double bond." [] synonym: "CPE-FAs" RELATED [ChEBI:] synonym: "CPE-FA" RELATED [ChEBI:] synonym: "cyclopropene fatty acids" RELATED [ChEBI:] synonym: "cyclopropenoid fatty acids" RELATED [ChEBI:] synonym: "cyclopropenyl fatty acids" RELATED [ChEBI:] synonym: "Cp-FA" RELATED [ChEBI:] synonym: "cyclopropene fatty acid" RELATED [ChEBI:] synonym: "CPFAs" RELATED [ChEBI:] synonym: "CPFA" RELATED [ChEBI:] synonym: "Cp-FAs" RELATED [ChEBI:] xref: CiteXplore:17323967 "PubMed citation" xref: CiteXplore:5953351 "PubMed citation" xref: CiteXplore:11997456 "PubMed citation" xref: CiteXplore:4302036 "PubMed citation" is_a: CHEBI:35744 is_a: CHEBI:51455 is_a: CHEBI:27208 [Term] id: CHEBI:26757 name: sterculynic acid def: "A long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group." [] synonym: "2-(8-nonynyl)-1-cyclopropene-1-heptanoic acid" RELATED [ChEBI:] synonym: "9,10-methylene-octadec-9-en-17-ynoic acid" RELATED [ChEBI:] synonym: "7-(2-non-8-yn-1-ylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Mt 9c17a-18:2" RELATED [ChEBI:] synonym: "8,9-methyleneoctadec-8-en-17-ynoic acid" RELATED [ChEBI:] synonym: "C19H30O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUWBJXSLCSBCIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5338945 "Reaxys Registry Number" xref: Beilstein:5338945 "Beilstein Registry Number" xref: CiteXplore:11154325 "PubMed citation" xref: LIPID MAPS:LMFA01140016 "LIPID MAPS instance" is_a: CHEBI:23501 is_a: CHEBI:25380 is_a: CHEBI:26208 is_a: CHEBI:15904 relationship: has_role CHEBI:52290 [Term] id: CHEBI:9261 name: sterculic acid def: "A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group." [] synonym: "2-octyl-1-cyclopropene-1-octanoic acid" RELATED [ChemIDplus:] synonym: "Sterculia-Saeure" RELATED [ChEBI:] synonym: "Sterculinsaeure" RELATED [ChEBI:] synonym: "Sterculic acid" EXACT [KEGG COMPOUND:] synonym: "8-(2-Octyl-cycloprop-1-enyl)-octansaeure" RELATED [ChEBI:] synonym: "9,10-Mt 9c-18:1" RELATED [ChEBI:] synonym: "9,10-methylene-9-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "omega-(2-n-octylcycloprop-1-enyl)octanoic acid" RELATED [LIPID MAPS:] synonym: "sterculinic acid" RELATED [ChEBI:] synonym: "8-(2-octylcycloprop-1-en-1-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC1=C(CCCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=PQRKPYLNZGDCFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1880442 "Reaxys Registry Number" xref: KEGG COMPOUND:C08366 "KEGG COMPOUND" xref: CiteXplore:4469675 "PubMed citation" xref: ChemIDplus:738-87-4 "CAS Registry Number" xref: KEGG COMPOUND:738-87-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01140018 "LIPID MAPS instance" xref: Beilstein:1880442 "Beilstein Registry Number" is_a: CHEBI:23501 relationship: has_functional_parent CHEBI:36021 is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:6673 name: malvalic acid def: "A long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent." [] synonym: "7-(2-octylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-methylene-8Z-heptadecenoic acid" RELATED [LIPID MAPS:] synonym: "8,9-Methylen-8-heptadecensaeure" RELATED [ChEBI:] synonym: "Malvalsaeure" RELATED [ChEBI:] synonym: "Malvalic acid" EXACT [KEGG COMPOUND:] synonym: "2-octyl-1-cyclopropene-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC1=C(CCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPSSZFFAYWBIPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:503-05-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01140002 "LIPID MAPS instance" xref: CiteXplore:5512548 "PubMed citation" xref: ChemIDplus:503-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C08321 "KEGG COMPOUND" xref: Reaxys:1970279 "Reaxys Registry Number" xref: CiteXplore:7759021 "PubMed citation" xref: CiteXplore:13430715 "PubMed citation" is_a: CHEBI:23501 is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:15560 name: (15Z)-12-oxophyto-10,15-dienoic acid alt_id: CHEBI:148 alt_id: CHEBI:19142 alt_id: CHEBI:19141 alt_id: CHEBI:10825 def: "An omega-3 fatty acid that has formula C18H28O3." [] synonym: "(15Z)-12-Oxophyto-10,15-dienoate" RELATED [KEGG COMPOUND:] synonym: "12-oxophytodienoic acid" RELATED [ChemIDplus:] synonym: "12-OPDA" RELATED [KEGG COMPOUND:] synonym: "OPDA" RELATED [ChEBI:] synonym: "8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid" RELATED [ChemIDplus:] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid" RELATED [ChemIDplus:] synonym: "(15Z)-12-Oxophyto-10,15-dienoic acid" EXACT [KEGG COMPOUND:] synonym: "9(S),13(S)-12-Oxo-PDA" RELATED [KEGG COMPOUND:] synonym: "12-Oxo-10,15(Z)-phytodienoic acid" RELATED [KEGG COMPOUND:] synonym: "(15Z)-12-oxophyto-10,15-dienoic acid" EXACT [UniProt:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-JMTMCXQRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4354678 "Beilstein Registry Number" xref: KEGG COMPOUND:C01226 "KEGG COMPOUND" xref: ChemIDplus:67204-66-4 "CAS Registry Number" is_a: CHEBI:27208 is_a: CHEBI:35744 is_a: CHEBI:25754 is_a: CHEBI:25681 relationship: is_conjugate_acid_of CHEBI:57411 [Term] id: CHEBI:34005 name: (9R,13R)-12-oxophytodienoic acid def: "The (9R,13R)-diastereomer of 12-oxophytodienoic acid." [] synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-GTOOTHNYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25681 is_a: CHEBI:25754 is_a: CHEBI:35744 is_a: CHEBI:27208 relationship: is_conjugate_acid_of CHEBI:59427 [Term] id: CHEBI:49265 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoic acid def: "A carbocyclic fatty acid that has formula C18H30O3." [] synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZXZFDKIRZBJEP-GTOOTHNYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02010006 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28837 relationship: is_conjugate_acid_of CHEBI:15720 is_a: CHEBI:35744 [Term] id: CHEBI:8504 name: prostanoic acid def: "A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7." [] synonym: "Prostanoic acid" EXACT [KEGG COMPOUND:] synonym: "prostan-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGJJROVFWIXTPA-OALUTQOASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6234649 "PubMed citation" xref: Beilstein:5744307 "Beilstein Registry Number" xref: Reaxys:5744307 "Reaxys Registry Number" xref: KEGG COMPOUND:C02064 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010000 "LIPID MAPS instance" is_a: CHEBI:26607 is_a: CHEBI:35744 is_a: CHEBI:15904 [Term] id: CHEBI:26333 name: prostaglandin def: "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid." [] synonym: "prostaglandins" RELATED [ChEBI:] synonym: "prostaglandins" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandin" EXACT [ChEBI:] xref: LIPID MAPS:LMFA0301 "LIPID MAPS class" xref: ChemIDplus:11000-26-3 "CAS Registry Number" is_a: CHEBI:26347 relationship: has_functional_parent CHEBI:8504 [Term] id: CHEBI:26334 name: prostaglandins A synonym: "PGA" RELATED [ChEBI:] synonym: "C5H4OR2" RELATED FORMULA [ChEBI:] synonym: "[*][C@@H]1[C@@H]([*])C=CC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15545 name: prostaglandin A1 alt_id: CHEBI:10821 alt_id: CHEBI:26314 alt_id: CHEBI:143 def: "A prostaglandins A that has formula C20H32O4." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGA1" RELATED [ChEBI:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid" RELATED [UniProt:] synonym: "Prostaglandin A1" EXACT [KEGG COMPOUND:] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "PGA1" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:731368 "ChEMBL COMPOUND" xref: ChemIDplus:14152-28-4 "CAS Registry Number" xref: LIPID MAPS:LMFA03010005 "LIPID MAPS instance" xref: KEGG COMPOUND:14152-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C04685 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57398 is_a: CHEBI:26334 [Term] id: CHEBI:27820 name: prostaglandin A2 alt_id: CHEBI:8505 alt_id: CHEBI:26315 def: "A prostaglandins A that has formula C20H30O4." [] synonym: "(+)-Prostaglandin A(sup 2)" RELATED [ChemIDplus:] synonym: "5,6-cis-PGA2" RELATED [ChemIDplus:] synonym: "(15S)-PGA2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-Prostaglandin A2" RELATED [ChemIDplus:] synonym: "Prostaglandin A2" EXACT [KEGG COMPOUND:] synonym: "PGA2" RELATED [KEGG COMPOUND:] synonym: "Medullin" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHXHCUNDDAEOZ-FOSBLDSVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:731367 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010035 "LIPID MAPS instance" xref: ChemIDplus:13345-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C05953 "KEGG COMPOUND" is_a: CHEBI:26334 [Term] id: CHEBI:63975 name: 15-deoxy-Delta(12,14)-prostaglandin A2 def: "A prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15)." [] synonym: "(5Z,12Z,14E)-9-oxoprosta-5,10,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-delta-12,14-PGA2" RELATED [LIPID MAPS:] synonym: "15-deoxyprostaglandin A2" RELATED [ChEBI:] synonym: "15d-PGA2" RELATED [SUBMITTER:] synonym: "9-oxo-5Z,10,12Z,14E-prostatetraenoic acid" RELATED [LIPID MAPS:] synonym: "15d-prostaglandin A2" RELATED [ChEBI:] synonym: "15-deoxy-PGA2" RELATED [SUBMITTER:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C\\C=C1\\C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHHGDAJJMEHST-NBIYZLHXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010172 "LIPID MAPS instance" xref: Reaxys:2661205 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:27820 is_a: CHEBI:35871 is_a: CHEBI:3992 is_a: CHEBI:26334 [Term] id: CHEBI:26335 name: prostaglandins B synonym: "PGB" RELATED [ChEBI:] synonym: "C5H4OR2" RELATED FORMULA [ChEBI:] synonym: "[*]C1=C([*])CCC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27624 name: prostaglandin B1 alt_id: CHEBI:26316 alt_id: CHEBI:8506 def: "A prostaglandins B that has formula C20H32O4." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGB1" RELATED [ChemIDplus:] synonym: "Prostaglandin B1" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(CCCCCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1085032 "ChEMBL COMPOUND" xref: ChemIDplus:13345-51-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03010131 "LIPID MAPS instance" xref: KEGG COMPOUND:C00959 "KEGG COMPOUND" xref: KEGG COMPOUND:13345-51-2 "CAS Registry Number" is_a: CHEBI:26335 [Term] id: CHEBI:28099 name: prostaglandin B2 alt_id: CHEBI:8507 alt_id: CHEBI:26317 def: "A prostaglandins B that has formula C20H30O4." [] synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostaglandin B2" EXACT [KEGG COMPOUND:] synonym: "PGB2" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(C\\C=C/CCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRFXRIUZNKLRHM-HKVRTXJWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1342191 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010018 "LIPID MAPS instance" xref: ChemIDplus:13367-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C05954 "KEGG COMPOUND" is_a: CHEBI:26335 [Term] id: CHEBI:26336 name: prostaglandins C synonym: "PGC" RELATED [ChEBI:] synonym: "C5H4OR2" RELATED FORMULA [ChEBI:] synonym: "[*][C@H]1C(=O)CC=C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15546 name: prostaglandin C1 alt_id: CHEBI:10822 alt_id: CHEBI:26318 alt_id: CHEBI:144 def: "A prostaglandins C that has formula C20H32O4." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGC1" RELATED [ChEBI:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" RELATED [UniProt:] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin C1" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIBPGHAXSCVRF-QHFGJBOXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010160 "LIPID MAPS instance" xref: KEGG COMPOUND:C04686 "KEGG COMPOUND" xref: KEGG COMPOUND:35687-86-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57399 is_a: CHEBI:26336 [Term] id: CHEBI:27555 name: prostaglandin C2 alt_id: CHEBI:8508 alt_id: CHEBI:26319 def: "A prostaglandins C that has formula C20H30O4." [] synonym: "Prostaglandin C2" EXACT [KEGG COMPOUND:] synonym: "PGC2" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBOTAQMTNMTBD-KLASNZEFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010133 "LIPID MAPS instance" xref: KEGG COMPOUND:C05955 "KEGG COMPOUND" is_a: CHEBI:26336 [Term] id: CHEBI:26337 name: prostaglandins D synonym: "PGD" RELATED [ChEBI:] synonym: "C5H6O2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27696 name: prostaglandin D1 alt_id: CHEBI:26320 alt_id: CHEBI:8510 def: "A prostaglandins D that has formula C20H34O5." [] synonym: "5-Hydroxy-2-(3-hydroxy-1-octenyl)-3-oxocyclopentaneheptanoic acid" RELATED [ChemIDplus:] synonym: "PGD1" RELATED [ChemIDplus:] synonym: "(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostaglandin D1" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIMMACURCPXICP-PNQRDDRVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010049 "LIPID MAPS instance" xref: ChemIDplus:17968-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C06438 "KEGG COMPOUND" xref: KEGG COMPOUND:17968-82-0 "CAS Registry Number" is_a: CHEBI:26337 [Term] id: CHEBI:15555 name: prostaglandin D2 alt_id: CHEBI:26321 alt_id: CHEBI:10916 alt_id: CHEBI:246 def: "A prostaglandins D that has formula C20H32O5." [] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydroprostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "PGD2" RELATED [ChEBI:] synonym: "(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin D2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010004 "LIPID MAPS instance" xref: ChEMBL:797602 "ChEMBL COMPOUND" xref: ChemIDplus:41598-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C00696 "KEGG COMPOUND" xref: KEGG COMPOUND:41598-07-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57406 is_a: CHEBI:26337 [Term] id: CHEBI:27485 name: prostaglandin J2 alt_id: CHEBI:8521 alt_id: CHEBI:26332 def: "A prostaglandins J that has formula C20H30O4." [] synonym: "9-Deoxy-delta-9-prostaglandin D2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta-9-pgd2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostaglandin J2" EXACT [KEGG COMPOUND:] synonym: "PGJ2" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOQENZZLBSFKO-POPPZSFYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010019 "LIPID MAPS instance" xref: ChEMBL:921144 "ChEMBL COMPOUND" xref: ChemIDplus:60203-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C05957 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15555 is_a: CHEBI:26346 [Term] id: CHEBI:34159 name: 15-deoxy-Delta(12,14)-prostaglandin J2 def: "A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions." [] synonym: "15-Deoxy-delta-12,14-prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "(5Z,12E,14Z)-11-hydroxyprosta-5,9,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Deoxy-delta-12,14-PGJ2" RELATED [KEGG COMPOUND:] synonym: "15-Deoxy-PGJ2" RELATED [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C1\\[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRUMKCAEVRUBK-WKELIDJCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15843042 "PubMed citation" xref: CiteXplore:12032289 "PubMed citation" xref: ChEMBL:616370 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14717 "KEGG COMPOUND" xref: CiteXplore:18671867 "PubMed citation" xref: CiteXplore:16413037 "PubMed citation" xref: CiteXplore:12970094 "PubMed citation" xref: CiteXplore:17074064 "PubMed citation" xref: CiteXplore:17074304 "PubMed citation" xref: CiteXplore:15487891 "PubMed citation" xref: CiteXplore:11961117 "PubMed citation" xref: CiteXplore:18367541 "PubMed citation" xref: CiteXplore:15750045 "PubMed citation" xref: LIPID MAPS:LMFA03010021 "LIPID MAPS instance" xref: Reaxys:9510763 "Reaxys Registry Number" xref: CiteXplore:11872377 "PubMed citation" xref: CiteXplore:18278062 "PubMed citation" xref: CiteXplore:11030710 "PubMed citation" xref: CiteXplore:16795079 "PubMed citation" xref: CiteXplore:10917568 "PubMed citation" xref: CiteXplore:19299483 "PubMed citation" xref: CiteXplore:19494510 "PubMed citation" xref: CiteXplore:19050284 "PubMed citation" xref: CiteXplore:15821150 "PubMed citation" xref: CiteXplore:15694358 "PubMed citation" relationship: has_functional_parent CHEBI:27485 is_a: CHEBI:26346 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:59739 relationship: has_role CHEBI:50864 [Term] id: CHEBI:28130 name: 13,14-dihydro-Delta(12)-prostaglandin J2 alt_id: CHEBI:23604 alt_id: CHEBI:10537 def: "An oxo carboxylic acid that has formula C20H30O4." [] synonym: "9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "Dddd-PGD2" RELATED [ChemIDplus:] synonym: "delta-12-PGJ2" RELATED [LIPID MAPS:] synonym: "9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "delta(12)-PGJ2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta(9,12)-13,14-dihydro PGD2" RELATED [ChemIDplus:] synonym: "(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-12-PGJ2" RELATED [KEGG COMPOUND:] synonym: "delta-12-Prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXFWOHFPFBNEJ-GJGHEGAFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87893-54-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03010020 "LIPID MAPS instance" xref: ChEMBL:607728 "ChEMBL COMPOUND" xref: KEGG COMPOUND:87893-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05958 "KEGG COMPOUND" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22587 is_a: CHEBI:25754 relationship: has_functional_parent CHEBI:27485 [Term] id: CHEBI:15557 name: 15-dehydro-prostaglandin D2 alt_id: CHEBI:249 alt_id: CHEBI:18592 alt_id: CHEBI:10919 def: "The 15-dehydro derivative of prostaglandin D2." [] synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-15-oxo-prostaglandin D2" RELATED [ChEBI:] synonym: "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEQAHADLFLAPQL-RBIQQSKKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04758 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15555 relationship: is_conjugate_acid_of CHEBI:57408 is_a: CHEBI:26337 [Term] id: CHEBI:63999 name: 15-deoxy-Delta(12,14)-prostaglandin D2 def: "A prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15)." [] synonym: "15-deoxy-delta-12,14-prostaglandin D2" RELATED [LIPID MAPS:] synonym: "15-deoxy-delta-12,14-PGD2" RELATED [LIPID MAPS:] synonym: "(5Z,9alpha,12Z,14E)-9-hydroxyprosta-5,10,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid" RELATED [LIPID MAPS:] synonym: "15d-PGD2" RELATED [SUBMITTER:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C\\C=C1\\C=C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAYHTRLEHKDHP-UBEAGDKLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010051 "LIPID MAPS instance" is_a: CHEBI:26337 relationship: has_functional_parent CHEBI:15555 [Term] id: CHEBI:34939 name: prostaglandin D3 def: "A prostaglandins D that has formula C20H30O5." [] synonym: "(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostaglandin D3" EXACT [KEGG COMPOUND:] synonym: "PGD3" RELATED [ChemIDplus:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13802 "KEGG COMPOUND" xref: ChemIDplus:71902-47-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03010142 "LIPID MAPS instance" is_a: CHEBI:26337 [Term] id: CHEBI:26338 name: prostaglandins E synonym: "PGE" RELATED [ChEBI:] synonym: "C5H6O2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15551 name: prostaglandin E2 alt_id: CHEBI:4625 alt_id: CHEBI:10911 alt_id: CHEBI:8512 alt_id: CHEBI:114125 alt_id: CHEBI:10910 alt_id: CHEBI:26323 def: "Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins." [] synonym: "dinoprostonum" RELATED INN [ChemIDplus:] synonym: "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-prostaglandin E2" RELATED [ChemIDplus:] synonym: "Propess" RELATED BRAND_NAME [DrugBank:] synonym: "dinoprostone" RELATED INN [KEGG DRUG:] synonym: "PGE2" RELATED [ChemIDplus:] synonym: "(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "Dinoproston" RELATED [ChemIDplus:] synonym: "dinoprostona" RELATED INN [ChemIDplus:] synonym: "Prostin E2" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Prepidil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin E2" EXACT [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Dinoprostone" RELATED [KEGG COMPOUND:] synonym: "(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid" RELATED [ChEMBL:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3598858 "Patent" xref: DrugBank:DB00917 "DrugBank" xref: KEGG DRUG:D00079 "KEGG DRUG" xref: Patent:NL6505799 "Patent" xref: Wikipedia:Dinoprostone "Wikipedia" xref: LIPID MAPS:LMFA03010003 "LIPID MAPS instance" xref: ChemIDplus:363-24-6 "CAS Registry Number" xref: Patent:GB851827 "Patent" xref: Patent:DE2011969 "Patent" xref: KEGG COMPOUND:C00584 "KEGG COMPOUND" xref: KEGG COMPOUND:363-24-6 "CAS Registry Number" xref: Beilstein:2224724 "Beilstein Registry Number" relationship: has_role CHEBI:36063 relationship: is_conjugate_acid_of CHEBI:606564 is_a: CHEBI:26338 [Term] id: CHEBI:15547 name: 15-dehydro-prostaglandin E2 alt_id: CHEBI:247 alt_id: CHEBI:10908 alt_id: CHEBI:18588 alt_id: CHEBI:243 alt_id: CHEBI:10917 def: "A prostaglandins E that has formula C20H30O5." [] synonym: "15-Ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "15-deoxy-15-oxo-prostaglandin E2" RELATED [ChEBI:] synonym: "15-Keto-PGE2" RELATED [LIPID MAPS:] synonym: "15-Oxo-PGE2" RELATED [ChemIDplus:] synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Keto-prostaglandin E2" RELATED [ChemIDplus:] synonym: "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate" RELATED [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26441-05-4 "CAS Registry Number" xref: ChEMBL:971253 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010030 "LIPID MAPS instance" xref: KEGG COMPOUND:C04707 "KEGG COMPOUND" xref: KEGG COMPOUND:C04743 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15551 relationship: is_conjugate_acid_of CHEBI:57400 is_a: CHEBI:26338 [Term] id: CHEBI:15550 name: 13,14-dihydro-15-oxo-prostaglandin E2 alt_id: CHEBI:10909 alt_id: CHEBI:244 def: "The 13,14-dihydro derivative of 15-oxo-prostaglandin E2." [] synonym: "13,14-Dihydro-15-keto-PGE2" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydroprostaglandin E2" RELATED [ChemIDplus:] synonym: "13,14-Dihydro-15-ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "PGEM" RELATED [ChemIDplus:] synonym: "KH(2)PGE(2)" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydro-PGE2" RELATED [ChemIDplus:] synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-15-keto-PGE2" RELATED [LIPID MAPS:] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:363-23-5 "CAS Registry Number" xref: LIPID MAPS:LMFA03010031 "LIPID MAPS instance" xref: KEGG COMPOUND:C04671 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15551 relationship: is_conjugate_acid_of CHEBI:57402 is_a: CHEBI:26338 [Term] id: CHEBI:28031 name: prostaglandin E3 alt_id: CHEBI:26324 alt_id: CHEBI:8513 def: "A prostaglandins E that has formula C20H30O5." [] synonym: "(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGE3" RELATED [ChemIDplus:] synonym: "9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid" RELATED [LIPID MAPS:] synonym: "(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" RELATED [ChemIDplus:] synonym: "Prostaglandin E3" EXACT [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:802-31-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03010135 "LIPID MAPS instance" xref: Beilstein:2899956 "Beilstein Registry Number" xref: KEGG COMPOUND:C06439 "KEGG COMPOUND" is_a: CHEBI:26338 [Term] id: CHEBI:15544 name: prostaglandin E1 alt_id: CHEBI:142 alt_id: CHEBI:10820 alt_id: CHEBI:26322 def: "A prostaglandins E that has formula C20H34O5." [] synonym: "Prostin VR" RELATED BRAND_NAME [DrugBank:] synonym: "alprostadil" RELATED INN [WHO MedNet:] synonym: "11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid" RELATED [ChemIDplus:] synonym: "(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid" RELATED [ChemIDplus:] synonym: "PGE-1" RELATED [ChemIDplus:] synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alprostadil" RELATED INN [KEGG DRUG:] synonym: "Muse" RELATED BRAND_NAME [DrugBank:] synonym: "alprostadilum" RELATED INN [ChemIDplus:] synonym: "Befar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Edex" RELATED BRAND_NAME [DrugBank:] synonym: "Caverject" RELATED BRAND_NAME [DrugBank:] synonym: "PGE1" RELATED [ChEBI:] synonym: "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin E1" EXACT [KEGG COMPOUND:] synonym: "Alprostadil" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:745-65-3 "CAS Registry Number" xref: DrugBank:DB00770 "DrugBank" xref: Beilstein:2061617 "Beilstein Registry Number" xref: ChEMBL:108130 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010134 "LIPID MAPS instance" xref: KEGG COMPOUND:C04741 "KEGG COMPOUND" xref: KEGG COMPOUND:745-65-3 "CAS Registry Number" xref: KEGG DRUG:D00180 "KEGG DRUG" is_a: CHEBI:26338 relationship: is_conjugate_acid_of CHEBI:57397 [Term] id: CHEBI:28269 name: 6-oxo-prostaglandin E1 alt_id: CHEBI:2204 alt_id: CHEBI:20735 def: "A prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position." [] synonym: "6-Oxoprostaglandin E1" RELATED [ChemIDplus:] synonym: "6-Ketoprostaglandin E1" RELATED [ChemIDplus:] synonym: "6-Oxo-PGE1" RELATED [ChemIDplus:] synonym: "(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Keto-prostaglandin E1" RELATED [KEGG COMPOUND:] synonym: "6-Keto-PGE1" RELATED [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3240016 "PubMed citation" xref: CiteXplore:2858551 "PubMed citation" xref: CiteXplore:6360281 "PubMed citation" xref: ChemIDplus:67786-53-2 "CAS Registry Number" xref: Reaxys:2904839 "Reaxys Registry Number" xref: CiteXplore:6132981 "PubMed citation" xref: CiteXplore:3881101 "PubMed citation" xref: ChEMBL:331207 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010012 "LIPID MAPS instance" xref: KEGG COMPOUND:C05962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15544 is_a: CHEBI:26338 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:25212 [Term] id: CHEBI:15548 name: 15-dehydro-prostaglandin E1 alt_id: CHEBI:145 alt_id: CHEBI:10823 def: "A prostaglandins E that has formula C20H32O5." [] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" RELATED [UniProt:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010146 "LIPID MAPS instance" xref: KEGG COMPOUND:C04654 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15544 relationship: is_conjugate_acid_of CHEBI:57401 is_a: CHEBI:26338 [Term] id: CHEBI:26340 name: prostaglandins F synonym: "PGF" RELATED [ChEBI:] synonym: "C5H8O2R2" RELATED FORMULA [ChEBI:] synonym: "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:36066 name: prostaglandins Falpha synonym: "C5H8O2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 [Term] id: CHEBI:15553 name: prostaglandin F2alpha alt_id: CHEBI:8516 alt_id: CHEBI:10913 alt_id: CHEBI:26327 def: "A prostaglandins Falpha that has formula C20H34O5." [] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "l-Prostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "l-PGF2-alpha" RELATED [ChemIDplus:] synonym: "PGF2alpha" RELATED [ChEBI:] synonym: "9a,11a-PGF2" RELATED [KEGG COMPOUND:] synonym: "Amoglandin" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(+)-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "Enzaprost" RELATED [KEGG COMPOUND:] synonym: "Enzaprost F" RELATED [KEGG COMPOUND:] synonym: "PGF2a" RELATED [KEGG COMPOUND:] synonym: "Protamodin" RELATED [KEGG COMPOUND:] synonym: "Dinoprost" RELATED [KEGG COMPOUND:] synonym: "Prostin F 2 alpha" RELATED [KEGG COMPOUND:] synonym: "Panacelan" RELATED [KEGG COMPOUND:] synonym: "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "Cyclosin" RELATED [KEGG COMPOUND:] synonym: "U 14583" RELATED [KEGG COMPOUND:] synonym: "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Dinoprost "Wikipedia" xref: LIPID MAPS:LMFA03010002 "LIPID MAPS instance" xref: Beilstein:2225571 "Beilstein Registry Number" xref: ChEMBL:155033 "ChEMBL COMPOUND" xref: KEGG COMPOUND:551-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C00639 "KEGG COMPOUND" is_a: CHEBI:36066 relationship: is_conjugate_acid_of CHEBI:57404 [Term] id: CHEBI:27595 name: 11-epi-prostaglandin F2alpha alt_id: CHEBI:730 alt_id: CHEBI:19125 def: "The prostaglandin F that is the 11-epimer of prostaglandin F2alpha." [] synonym: "(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-PGF2alpha" RELATED [LIPID MAPS:] synonym: "11-epi-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "11-epi-Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "11-epi-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "11-epi-PGF2a" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-ZWAKLXPCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010036 "LIPID MAPS instance" xref: ChEMBL:893420 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05959 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15553 is_a: CHEBI:26340 [Term] id: CHEBI:28442 name: 15-oxo-prostaglandin F2alpha alt_id: CHEBI:19154 alt_id: CHEBI:760 def: "A prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha." [] synonym: "(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Ketoprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "15-Keto-prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "15-Keto-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "15-Keto-PGF2a" RELATED [KEGG COMPOUND:] synonym: "15-Keto-prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010026 "LIPID MAPS instance" xref: CiteXplore:3473753 "PubMed citation" xref: CiteXplore:11441438 "PubMed citation" xref: ChemIDplus:35850-13-6 "CAS Registry Number" xref: Reaxys:2951600 "Reaxys Registry Number" xref: KEGG COMPOUND:C05960 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15553 is_a: CHEBI:36066 [Term] id: CHEBI:34505 name: 8-epi-prostaglandin F2alpha def: "A prostanoid that is prostaglandin F2alpha having inverted stereochemistry at the 8-position." [] synonym: "8-Epiprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "8-epi-PGF2alpha" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "8-Isoprostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "8-Epi-prostaglandin F2alpha" EXACT [ChemIDplus:] synonym: "8-Isoprostane" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-NAPLMKITSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18455148 "PubMed citation" xref: ChemIDplus:27415-26-5 "CAS Registry Number" xref: CiteXplore:10711349 "PubMed citation" xref: CiteXplore:14504139 "PubMed citation" xref: CiteXplore:11442801 "PubMed citation" xref: CiteXplore:9853769 "PubMed citation" xref: LIPID MAPS:LMFA03110001 "LIPID MAPS instance" xref: CiteXplore:14718263 "PubMed citation" xref: CiteXplore:11309241 "PubMed citation" xref: KEGG COMPOUND:C13809 "KEGG COMPOUND" xref: CiteXplore:12626646 "PubMed citation" xref: CiteXplore:11290373 "PubMed citation" xref: Reaxys:7170215 "Reaxys Registry Number" xref: CiteXplore:12869634 "PubMed citation" xref: CiteXplore:15363966 "PubMed citation" xref: CiteXplore:15528403 "PubMed citation" xref: CiteXplore:9733362 "PubMed citation" xref: ChEMBL:1116516 "ChEMBL COMPOUND" xref: CiteXplore:12023538 "PubMed citation" relationship: has_functional_parent CHEBI:15553 is_a: CHEBI:26347 relationship: has_role CHEBI:50141 relationship: has_role CHEBI:50514 [Term] id: CHEBI:34230 name: 2,3-dinor-8-epi-prostaglandin F2alpha def: "A prostaglandin F2alpha that has formula C18H30O5." [] synonym: "(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dinor-8-iso prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "C18H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDKLJIUIJUVJNR-JSEKUSAISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03110010 "LIPID MAPS instance" xref: KEGG COMPOUND:221664-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C14794 "KEGG COMPOUND" is_a: CHEBI:15553 is_a: CHEBI:26347 [Term] id: CHEBI:3403 name: carboprost def: "Prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." [] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Carboprost" EXACT [KEGG COMPOUND:] synonym: "(15S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:] synonym: "15(S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:] synonym: "15(S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "carboprostum" RELATED INN [ChemIDplus:] synonym: "carboprost" RELATED INN [ChemIDplus:] synonym: "(15S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "C21H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJKPYFALUEJCK-WJDSMEDOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00429 "DrugBank" xref: KEGG DRUG:D02343 "KEGG DRUG" xref: Beilstein:2949991 "Beilstein Registry Number" xref: ChemIDplus:35700-23-3 "CAS Registry Number" xref: Patent:US3728382 "Patent" xref: KEGG COMPOUND:C06872 "KEGG COMPOUND" xref: Patent:DE2121980 "Patent" xref: KEGG COMPOUND:35700-23-3 "CAS Registry Number" is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:15553 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:50691 relationship: is_conjugate_acid_of CHEBI:59205 [Term] id: CHEBI:63976 name: 13,14-dihydro-15-keto-PGF2alpha def: "A prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha." [] synonym: "13,14-dihydro-15-keto-Prostaglandin F2a" RELATED [LIPID MAPS:] synonym: "15-Keto-13,14-dihydroprostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "Dhk-pgf2alpha" RELATED [ChemIDplus:] synonym: "dhk-PGF2alpha" RELATED [SUBMITTER:] synonym: "13,14-Dihydro-15-keto-pgf2alpha" EXACT [ChemIDplus:] synonym: "15-Keto-13,14-dihydro-pgf2alpha" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydroprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "9S,11S-dihydroxy-15-oxo-5Z-prostenoic acid" RELATED [LIPID MAPS:] synonym: "13,14-Dihydro-15-ketoprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "PGFM" RELATED [HMDB:] synonym: "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxoprost-5-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTIONYPMSCHQI-XAGFEHLVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21924479 "PubMed citation" xref: CiteXplore:21940119 "PubMed citation" xref: Patent:US5397797 "Patent" xref: CiteXplore:21615801 "PubMed citation" xref: ChemIDplus:27376-76-7 "CAS Registry Number" xref: CiteXplore:21741578 "PubMed citation" xref: CiteXplore:22192399 "PubMed citation" xref: LIPID MAPS:LMFA03010027 "LIPID MAPS instance" xref: CiteXplore:20961606 "PubMed citation" xref: CiteXplore:21653895 "PubMed citation" xref: CiteXplore:21228218 "PubMed citation" xref: Reaxys:6227023 "Reaxys Registry Number" xref: HMDB:HMDB04685 "HMDB" is_a: CHEBI:36066 relationship: has_functional_parent CHEBI:15553 is_a: CHEBI:17087 relationship: has_role CHEBI:25212 [Term] id: CHEBI:36075 name: prostaglandin F3alpha alt_id: CHEBI:26328 alt_id: CHEBI:8518 def: "A prostaglandins Falpha that has formula C20H32O5." [] synonym: "(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF3alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F3alpha" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010138 "LIPID MAPS instance" xref: ChemIDplus:745-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C06476 "KEGG COMPOUND" is_a: CHEBI:36066 [Term] id: CHEBI:28852 name: prostaglandin F1alpha alt_id: CHEBI:26325 alt_id: CHEBI:8515 def: "A prostaglandins Falpha that has formula C20H36O5." [] synonym: "PGF 1-alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F1" RELATED [ChemIDplus:] synonym: "Prostaglandin f1-alpha" RELATED [ChemIDplus:] synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxyprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F1alpha" EXACT [KEGG COMPOUND:] synonym: "C20H36O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:745-62-0 "CAS Registry Number" xref: ChEMBL:849667 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03010137 "LIPID MAPS instance" xref: KEGG COMPOUND:745-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C06475 "KEGG COMPOUND" is_a: CHEBI:36066 [Term] id: CHEBI:28158 name: 6-oxo-prostaglandin F1alpha alt_id: CHEBI:2205 alt_id: CHEBI:20736 def: "A prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position." [] synonym: "6-Oxoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Ketoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "6-Oxo-PGF1alpha" RELATED [ChemIDplus:] synonym: "6-Keto-prostaglandin F1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "6-Keto-PGF1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010001 "LIPID MAPS instance" xref: CiteXplore:18942642 "PubMed citation" xref: CiteXplore:15684771 "PubMed citation" xref: CiteXplore:6107345 "PubMed citation" xref: CiteXplore:11510754 "PubMed citation" xref: CiteXplore:15108967 "PubMed citation" xref: CiteXplore:7864124 "PubMed citation" xref: CiteXplore:11481608 "PubMed citation" xref: CiteXplore:15550787 "PubMed citation" xref: CiteXplore:14735492 "PubMed citation" xref: ChemIDplus:58962-34-8 "CAS Registry Number" xref: CiteXplore:9013819 "PubMed citation" xref: CiteXplore:6132981 "PubMed citation" xref: CiteXplore:12912853 "PubMed citation" xref: CiteXplore:11798014 "PubMed citation" xref: Reaxys:2821925 "Reaxys Registry Number" xref: CiteXplore:12535846 "PubMed citation" xref: CiteXplore:15883739 "PubMed citation" xref: CiteXplore:11034952 "PubMed citation" xref: CiteXplore:11529335 "PubMed citation" xref: KEGG COMPOUND:C05961 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28852 is_a: CHEBI:36066 relationship: has_role CHEBI:25212 [Term] id: CHEBI:34229 name: 2,3-dinor-8-epi-prostaglandin F1alpha def: "A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position." [] synonym: "2,3-Dinor-8-iso PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHHYJZGDOMKLEE-RLDLTEIJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03010154 "LIPID MAPS instance" xref: Reaxys:9954057 "Reaxys Registry Number" xref: KEGG COMPOUND:C14795 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28852 is_a: CHEBI:26347 [Term] id: CHEBI:746859 name: travoprost def: "The isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid." [] synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate" RELATED [ChEBI:] synonym: "Travoprost" EXACT [ChEMBL:] synonym: "C26H35F3O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)COc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKPLKVHSHYCHOC-AHTXBMBWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:157283-68-6 "CAS Registry Number" xref: DrugBank:DB00287 "DrugBank" xref: KEGG DRUG:157283-68-6 "CAS Registry Number" xref: KEGG DRUG:D01964 "KEGG DRUG" is_a: CHEBI:36066 is_a: CHEBI:37143 is_a: CHEBI:33308 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50266 relationship: has_functional_parent CHEBI:60782 [Term] id: CHEBI:60782 name: travoprost free acid def: "Prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea." [] synonym: "travoprost acid" RELATED [ChEBI:] synonym: "(+)-fluprostenol" RELATED [ChEBI:] synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-16-m-trifluorophenoxy tetranor PGF2alpha" RELATED [ChEBI:] synonym: "(+)-16-m-trifluoromethylphenoxy-tetranor-PGF2alpha" RELATED [ChEBI:] synonym: "9-beta-(+)-fluprostenol" RELATED [ChEBI:] synonym: "C23H29F3O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1cccc(c1)C(F)(F)F)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSWYXNVCBLWNZ-QIZQQNKQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775330 "ChEMBL COMPOUND" xref: Reaxys:8368795 "Reaxys Registry Number" is_a: CHEBI:36066 is_a: CHEBI:37143 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 is_a: CHEBI:35868 [Term] id: CHEBI:31731 name: isopropyl unoprostone def: "A carboxylic ester that is the isopropyl ester of unoprostone." [] synonym: "Isopropyl unoprostone" EXACT [ChemIDplus:] synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate" RELATED [IUPAC:] synonym: "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "UF 021" RELATED [ChemIDplus:] synonym: "Rescula" RELATED BRAND_NAME [ChEBI:] synonym: "unoprostone isopropyl ester" RELATED [ChemIDplus:] synonym: "C25H44O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXUPXHKCPIKWLR-JHUOEJJVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:120373-24-2 "CAS Registry Number" xref: ChEMBL:774612 "ChEMBL COMPOUND" xref: KEGG DRUG:D01452 "KEGG DRUG" xref: ChemIDplus:120373-24-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:39455 relationship: has_role CHEBI:39456 is_a: CHEBI:33308 is_a: CHEBI:36066 is_a: CHEBI:17087 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50266 [Term] id: CHEBI:39455 name: unoprostone def: "A prostaglandins Falpha that has formula C22H38O5." [] synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid" RELATED [IUPAC:] synonym: "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "13,14-dihydro-15-keto-20-ethyl PGF2alpha" RELATED [ChEBI:] synonym: "unoprostone" RELATED INN [ChemIDplus:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVHAZVBUYQMHBC-SNHXEXRGSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Unoprostone "Wikipedia" xref: Beilstein:9363775 "Beilstein Registry Number" xref: Reaxys:9363775 "Reaxys Registry Number" xref: ChemIDplus:120373-36-6 "CAS Registry Number" xref: ChEMBL:775358 "ChEMBL COMPOUND" is_a: CHEBI:35871 is_a: CHEBI:36066 is_a: CHEBI:17087 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 [Term] id: CHEBI:63925 name: latanoprost free acid def: "A prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension." [] synonym: "Phxa 85" RELATED [ChemIDplus:] synonym: "13,14-dihydro-17-phenyl-18,19,20-trinor-PGF2alpha" RELATED [ChEBI:] synonym: "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "latanoprost acid" RELATED [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNPFPERDNWXAGS-NFVOFSAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22136089 "PubMed citation" xref: CiteXplore:21788077 "PubMed citation" xref: CiteXplore:20019365 "PubMed citation" xref: CiteXplore:21396362 "PubMed citation" xref: CiteXplore:22124989 "PubMed citation" xref: CiteXplore:18451496 "PubMed citation" xref: CiteXplore:19084521 "PubMed citation" xref: Reaxys:5911495 "Reaxys Registry Number" xref: CiteXplore:19289115 "PubMed citation" xref: ChEMBL:231987 "ChEMBL COMPOUND" xref: ChemIDplus:41639-83-2 "CAS Registry Number" xref: CiteXplore:21791206 "PubMed citation" is_a: CHEBI:36066 is_a: CHEBI:35868 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:23018 [Term] id: CHEBI:6384 name: latanoprost def: "A prostaglandin Falpha that is the isopropyl prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension." [] synonym: "isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate" RELATED [IUPAC:] synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate" RELATED [ChemIDplus:] synonym: "PhXA 41" RELATED [ChemIDplus:] synonym: "Xalatan" RELATED [ChemIDplus:] synonym: "C26H40O5" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGXICVAJURFBLW-CEYXHVGTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00356 "KEGG DRUG" xref: Reaxys:5912370 "Reaxys Registry Number" xref: CiteXplore:22323882 "PubMed citation" xref: CiteXplore:22283238 "PubMed citation" xref: CiteXplore:22275814 "PubMed citation" xref: ChEMBL:232003 "ChEMBL COMPOUND" xref: ChemIDplus:130209-82-4 "CAS Registry Number" xref: Beilstein:5912370 "Beilstein Registry Number" xref: CiteXplore:22167539 "PubMed citation" xref: CiteXplore:21278589 "PubMed citation" xref: CiteXplore:22167538 "PubMed citation" xref: CiteXplore:22289196 "PubMed citation" xref: Wikipedia:Latanoprost "Wikipedia" xref: CiteXplore:22320418 "PubMed citation" xref: CiteXplore:22289195 "PubMed citation" xref: CiteXplore:22049909 "PubMed citation" xref: CiteXplore:22040280 "PubMed citation" xref: CiteXplore:22275828 "PubMed citation" xref: CiteXplore:21858678 "PubMed citation" relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:23018 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:63925 is_a: CHEBI:36066 relationship: has_role CHEBI:50266 [Term] id: CHEBI:36067 name: prostaglandins Fbeta synonym: "C5H8O2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 [Term] id: CHEBI:28922 name: prostaglandin F2beta alt_id: CHEBI:8517 alt_id: CHEBI:26326 def: "A prostaglandins Fbeta that has formula C20H34O5." [] synonym: "Prostaglandin F2-beta" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF2beta" RELATED [LIPID MAPS:] synonym: "Prostaglandin F2beta" EXACT [KEGG COMPOUND:] synonym: "5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2b" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2a" RELATED [KEGG COMPOUND:] synonym: "PGF2b" RELATED [KEGG COMPOUND:] synonym: "PGF2beta" RELATED [KEGG COMPOUND:] synonym: "Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-JZFBHDEDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1335084 "ChEMBL COMPOUND" xref: ChemIDplus:4510-16-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03010025 "LIPID MAPS instance" xref: KEGG COMPOUND:4510-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C02314 "KEGG COMPOUND" is_a: CHEBI:36067 [Term] id: CHEBI:26343 name: prostaglandins G synonym: "PGG" RELATED [ChEBI:] synonym: "C5H6O2R2" RELATED FORMULA [ChEBI:] synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27647 name: prostaglandin G2 alt_id: CHEBI:44869 alt_id: CHEBI:8519 alt_id: CHEBI:26329 def: "A prostaglandins G that has formula C20H32O6." [] synonym: "(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostaglandin G2" EXACT [KEGG COMPOUND:] synonym: "PGG2" RELATED [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51982-36-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010009 "LIPID MAPS instance" xref: KEGG COMPOUND:C05956 "KEGG COMPOUND" is_a: CHEBI:26343 [Term] id: CHEBI:26344 name: prostaglandins H synonym: "PGH" RELATED [ChEBI:] synonym: "C5H6O2R2" RELATED FORMULA [ChEBI:] synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15554 name: prostaglandin H2 alt_id: CHEBI:10914 alt_id: CHEBI:26330 alt_id: CHEBI:14909 alt_id: CHEBI:8520 def: "A prostaglandins H that has formula C20H32O5." [] synonym: "PGH2" RELATED [ChEBI:] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "9,11-Epoxymethano-pgh2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin H2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1598632 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03010010 "LIPID MAPS instance" xref: ChemIDplus:42935-17-1 "CAS Registry Number" xref: KEGG COMPOUND:C00427 "KEGG COMPOUND" xref: KEGG COMPOUND:42935-17-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57405 is_a: CHEBI:61121 is_a: CHEBI:26344 [Term] id: CHEBI:63912 name: 19-hydroxyprostaglandin H2 def: "A prostaglandin H that consists of prostaglandin H2 bearing an additijonal hydroxy substituent at position 19." [] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15,19-dihydroxyprosta-5,13-dienoic acid" RELATED [ChEBI:] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTVPUJQVDLAVML-AHYYGCRPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26344 relationship: has_functional_parent CHEBI:15554 [Term] id: CHEBI:26345 name: prostaglandins I synonym: "PGI" RELATED [ChEBI:] synonym: "C7H10O2R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15552 name: prostaglandin I2 alt_id: CHEBI:10912 alt_id: CHEBI:245 alt_id: CHEBI:26331 def: "A prostaglandins I that has formula C20H32O5." [] synonym: "(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGI2" RELATED [ChEBI:] synonym: "PGX" RELATED [ChemIDplus:] synonym: "Vasocyclin" RELATED [ChemIDplus:] synonym: "prostaglandin X" RELATED [ChemIDplus:] synonym: "Flolan" RELATED [ChemIDplus:] synonym: "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "PGI2" RELATED [KEGG COMPOUND:] synonym: "Prostacyclin" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin I2" EXACT [KEGG COMPOUND:] synonym: "Epoprostenol" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1690090 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03010087 "LIPID MAPS instance" xref: ChEMBL:275331 "ChEMBL COMPOUND" xref: KEGG COMPOUND:35121-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C01312 "KEGG COMPOUND" xref: ChemIDplus:35121-78-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57403 is_a: CHEBI:26345 [Term] id: CHEBI:15556 name: 15-dehydro-prostaglandin I2 alt_id: CHEBI:18591 alt_id: CHEBI:248 alt_id: CHEBI:10918 def: "A prostaglandins I that has formula C20H30O5." [] synonym: "15-Ketoprostaglandin I2" RELATED [ChemIDplus:] synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-keto PGI2" RELATED [ChEBI:] synonym: "15-Keto-pgi2" RELATED [ChemIDplus:] synonym: "15-deoxy-15-oxo-prostaglandin I2" RELATED [ChEBI:] synonym: "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLHGWBUIYKBPM-ABXKVQRYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100311-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C04835 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15552 relationship: is_conjugate_acid_of CHEBI:57407 is_a: CHEBI:26345 [Term] id: CHEBI:26346 name: prostaglandins J synonym: "PGJ" RELATED [ChEBI:] synonym: "C5H4OR2" RELATED FORMULA [ChEBI:] synonym: "[*][C@H]1C=CC(=O)[C@@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:61456 name: 11,12-methyleneoctadecanoic acid def: "A C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane." [] synonym: "10-(2-hexylcyclopropyl)decanoic acids" RELATED [ChEBI:] synonym: "10-(2-hexylcyclopropyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide methylene-11,12-octadecanoique" RELATED [ChEBI:] synonym: "11,12-methyleneoctadecanoic acids" RELATED [ChEBI:] synonym: "11,12-Methylenoctadecansaeure" RELATED [ChEBI:] synonym: "C19H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC1CC1CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJKRDVKGCQRKBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2331562 "Reaxys Registry Number" is_a: CHEBI:35744 is_a: CHEBI:26607 is_a: CHEBI:15904 [Term] id: CHEBI:34811 name: lactobacillic acid def: "An 11,12-methyleneoctadecanoic acid having (11R,12S)-configuration." [] synonym: "phytomonic acid" RELATED [ChemIDplus:] synonym: "(1R,2S)-1-(9'-carboxynon-1'-yl)-2-hexylcyclopropane" RELATED [ChEBI:] synonym: "(R,S)-11,12-methyleneoctadecanoic acid" RELATED [ChEBI:] synonym: "Phytomonsaeure" RELATED [ChEBI:] synonym: "(1R,2S)-2-hexylcyclopropanedecanoic acid" RELATED [ChEBI:] synonym: "11,12-Mt 18:0" RELATED [ChEBI:] synonym: "10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(11R,12S)-lactobacillic acid" RELATED [ChEBI:] synonym: "acide-methylene-11R,12S-octadecanoique" RELATED [ChEBI:] synonym: "11R,12S-Methylene-octadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Lactobacillsaeure" RELATED [ChEBI:] synonym: "C19:0 cyclov8c" RELATED [ChEBI:] synonym: "C19H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJKRDVKGCQRKBI-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13211606 "PubMed citation" xref: ChemIDplus:503-06-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01140001 "LIPID MAPS instance" xref: CiteXplore:14353943 "PubMed citation" xref: Reaxys:2331563 "Reaxys Registry Number" xref: CiteXplore:14402440 "PubMed citation" xref: KEGG COMPOUND:C13838 "KEGG COMPOUND" is_a: CHEBI:61456 [Term] id: CHEBI:48847 name: heterocyclic fatty acid def: "Any fatty acid containing a ring composed of atoms including at least one heteroatom." [] synonym: "heterocyclic fatty acids" RELATED [ChEBI:] synonym: "heterocyclic fatty acid" EXACT [ChEBI:] is_a: CHEBI:59238 is_a: CHEBI:5686 [Term] id: CHEBI:34491 name: 8-(5-hexylfuran-2-yl)octanoic acid def: "A heterocyclic fatty acid that has formula C18H30O3." [] synonym: "(9Z,11Z)-9,12-epoxyoctadeca-9,11-dienoic acid" RELATED [ChEBI:] synonym: "8-(5-hexylfuran-2-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(5-Hexyl-furan-2-yl)-octanoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCc1ccc(CCCCCCCC(O)=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SZNVIDWMWMWUCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01150001 "LIPID MAPS instance" xref: KEGG COMPOUND:C13798 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:24129 is_a: CHEBI:48847 [Term] id: CHEBI:61498 name: epoxy fatty acid def: "A heterocyclic fatty acid containing an epoxide ring as part of its structure." [] synonym: "epoxy-FAs" RELATED [ChEBI:] synonym: "fatty acid epoxide" RELATED [ChEBI:] synonym: "fatty acid epoxides" RELATED [ChEBI:] synonym: "epoxy fatty acids" RELATED [ChEBI:] synonym: "epoxy-FA" RELATED [ChEBI:] xref: CiteXplore:15145985 "PubMed citation" is_a: CHEBI:23931 is_a: CHEBI:48847 [Term] id: CHEBI:38299 name: vernolic acid def: "A monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group." [] synonym: "Vernolsaeuren" RELATED [ChEBI:] synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-12,13-epoxy-9-octadecenoic acid" RELATED [ChEBI:] synonym: "12,13-epoxy-cis-9-octadecenoic acid" RELATED [ChEBI:] synonym: "12,13-cis-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "12(13)-EpOME" RELATED [LIPID MAPS:] synonym: "vernolic acids" RELATED [ChEBI:] synonym: "Vernolsaeure" RELATED [ChEBI:] synonym: "acide vernolique" RELATED [ChEBI:] synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acids" RELATED [ChEBI:] synonym: "(9Z)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "12,13-epoxy-9(Z)-octadecenoic acid" RELATED [ChEBI:] synonym: "12,13-monoepoxy-cis-9-octadecenoic acid" RELATED [ChEBI:] synonym: "cis-12,13-ep, 9c-18:1" RELATED [ChEBI:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20078841 "PubMed citation" xref: LIPID MAPS:LMFA02000038 "LIPID MAPS instance" xref: CiteXplore:9930408 "PubMed citation" xref: Reaxys:1430549 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36021 is_a: CHEBI:61498 is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:27706 name: (+)-vernolic acid alt_id: CHEBI:9964 alt_id: CHEBI:27282 def: "An optically active form of vernolic acid having (12S,13R)-configuration." [] synonym: "cis-12S,13R,-ep, 9c-18:1" RELATED [ChEBI:] synonym: "(9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-leukotoxin B" RELATED [ChEBI:] synonym: "(+)-Vernolsaeure" RELATED [ChEBI:] synonym: "cis-12-Epoxyoctadeca-cis-9-enoic acid" RELATED [ChemIDplus:] synonym: "Vernolic acid (+)-form" RELATED [ChemIDplus:] synonym: "12S,13R-EpOME" RELATED [LIPID MAPS:] synonym: "(+)-12(S),13(R)-vernolic acid" RELATED [ChEBI:] synonym: "cis-12,13-Epoxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Vernolic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-GJGKEFFFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:503-07-1 "CAS Registry Number" xref: LIPID MAPS:LMFA01070017 "LIPID MAPS instance" xref: Beilstein:86880 "Beilstein Registry Number" xref: CiteXplore:8267615 "PubMed citation" xref: CiteXplore:5766849 "PubMed citation" xref: Reaxys:86880 "Reaxys Registry Number" xref: KEGG COMPOUND:C08368 "KEGG COMPOUND" xref: KEGG COMPOUND:503-07-1 "CAS Registry Number" is_a: CHEBI:38299 relationship: is_enantiomer_of CHEBI:38300 is_a: CHEBI:61121 [Term] id: CHEBI:38300 name: (-)-vernolic acid def: "An optically active form of vernolic acid having (12R,13S)-configuration." [] synonym: "(-)-leukotoxin B" RELATED [ChEBI:] synonym: "cis-12S,13R,-ep, 9c-18:1" RELATED [ChEBI:] synonym: "(9Z)-(12R,13S)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "(-)-12(R),13(S)-vernolic acid" RELATED [ChEBI:] synonym: "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12,13-epoxylinoleic acid" RELATED [ChEBI:] synonym: "(-)-Vernolsaeure" RELATED [ChEBI:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-BEBBCNLGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86881 "Beilstein Registry Number" xref: Reaxys:86881 "Reaxys Registry Number" xref: CiteXplore:8267615 "PubMed citation" is_a: CHEBI:38299 relationship: is_enantiomer_of CHEBI:27706 [Term] id: CHEBI:15651 name: leukotriene A4 alt_id: CHEBI:10937 alt_id: CHEBI:25023 alt_id: CHEBI:14503 alt_id: CHEBI:6420 def: "A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid." [] synonym: "5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-" RELATED [ChemIDplus:] synonym: "5S,6S-leukotriene A4" RELATED [ChEBI:] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5(S)-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "LTA4" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:210195 "ChEMBL COMPOUND" xref: ChemIDplus:72059-45-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03020023 "LIPID MAPS instance" xref: CiteXplore:1667967 "PubMed citation" xref: CiteXplore:8017792 "PubMed citation" xref: Reaxys:5756170 "Reaxys Registry Number" xref: CiteXplore:19531649 "PubMed citation" xref: KEGG COMPOUND:C00909 "KEGG COMPOUND" xref: KEGG COMPOUND:72059-45-1 "CAS Registry Number" is_a: CHEBI:25029 relationship: has_functional_parent CHEBI:36038 relationship: is_conjugate_acid_of CHEBI:57463 is_a: CHEBI:61121 is_a: CHEBI:61498 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:28367 name: 4,5-leukotriene A4 alt_id: CHEBI:1748 alt_id: CHEBI:20275 def: "A leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group." [] synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "4R,5R-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "4R,5R-ep 7t9t11c14c-C20:4" RELATED [ChEBI:] synonym: "4R,5R-ep 7t9t11c14c-20:4" RELATED [ChEBI:] synonym: "3-{(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-LTA4" RELATED [LIPID MAPS:] synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANXVUHHMAOYZPG-BOCYDZBOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020034 "LIPID MAPS instance" xref: KEGG COMPOUND:C02645 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15651 is_a: CHEBI:25029 is_a: CHEBI:61498 is_a: CHEBI:26208 [Term] id: CHEBI:15653 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid alt_id: CHEBI:262 alt_id: CHEBI:18616 def: "A long-chain polyunsaturated fatty acid consisting of octadecanoic acid having double bonds at positions 9, 11 and 15 and an epoxy ring linking positions 12 and 13." [] synonym: "12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12,13(S)-EOT" RELATED [KEGG COMPOUND:] synonym: "(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBZORUZOSCZRN-YWHLHSFDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02000053 "LIPID MAPS instance" xref: KEGG COMPOUND:C04672 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36438 relationship: has_functional_parent CHEBI:38387 is_a: CHEBI:61498 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:15631 name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:252 alt_id: CHEBI:18597 alt_id: CHEBI:10923 def: "A C20 polyunsaturated hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position." [] synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" RELATED [ChEBI:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [ChEBI:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [UniProt:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04849 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57449 is_a: CHEBI:26208 is_a: CHEBI:24654 is_a: CHEBI:61498 is_a: CHEBI:15904 relationship: has_functional_parent CHEBI:36037 [Term] id: CHEBI:15580 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid alt_id: CHEBI:180 alt_id: CHEBI:18541 alt_id: CHEBI:10856 def: "A C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid." [] synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [ChEBI:] synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [UniProt:] synonym: "C16H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRJNVJQSPMQTQ-XKLQKUTNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01070019 "LIPID MAPS instance" xref: KEGG COMPOUND:C04834 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36024 relationship: is_conjugate_acid_of CHEBI:57421 is_a: CHEBI:15904 is_a: CHEBI:26208 is_a: CHEBI:61498 [Term] id: CHEBI:34784 name: hepoxilin B3 def: "A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an 11R,12S-epoxy group." [] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "HXB3" RELATED [ChEBI:] synonym: "HxB3" RELATED [ChEBI:] synonym: "Hepoxilin B3" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-hydroxy-11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71799-95-6 "CAS Registry Number" xref: CiteXplore:11851887 "PubMed citation" xref: KEGG COMPOUND:C14810 "KEGG COMPOUND" xref: CiteXplore:2180942 "PubMed citation" xref: LIPID MAPS:LMFA03090003 "LIPID MAPS instance" xref: CiteXplore:10692117 "PubMed citation" is_a: CHEBI:36200 relationship: has_functional_parent CHEBI:36202 is_a: CHEBI:26208 is_a: CHEBI:61498 is_a: CHEBI:24654 is_a: CHEBI:15904 [Term] id: CHEBI:36190 name: hepoxilin A3 alt_id: CHEBI:34783 alt_id: CHEBI:5670 def: "A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group." [] synonym: "HXA3" RELATED [ChEBI:] synonym: "8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid" RELATED [ChemIDplus:] synonym: "8-hydroxy-11(S),12(S)-epoxy-eicosa- 5Z,9E,14Z-trienoic acid" RELATED [ChEBI:] synonym: "HxA3" RELATED [ChEBI:] synonym: "Hepoxilin A" RELATED [ChemIDplus:] synonym: "8-hydroxy-10-(3-(2-octenyl)oxiranyl)-5,9-decadienoic acid" RELATED [ChemIDplus:] synonym: "8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "8-EH-2" RELATED [ChemIDplus:] synonym: "(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "Hepoxilin A3" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C\\C=C/CCCCC)O[C@@]1([H])\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-SEVPPISGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85589-24-8 "CAS Registry Number" xref: CiteXplore:8573089 "PubMed citation" xref: ChemIDplus:94161-11-2 "CAS Registry Number" xref: CiteXplore:10100848 "PubMed citation" xref: CiteXplore:10644052 "PubMed citation" xref: LIPID MAPS:LMFA03090005 "LIPID MAPS instance" xref: KEGG COMPOUND:C14808 "KEGG COMPOUND" is_a: CHEBI:36200 relationship: has_functional_parent CHEBI:36037 is_a: CHEBI:24654 is_a: CHEBI:61498 is_a: CHEBI:15904 [Term] id: CHEBI:19135 name: (13S)-12,13-epoxyoctadeca-9,11-dienoic acid def: "A C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group." [] synonym: "11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16363141 "PubMed citation" relationship: has_functional_parent CHEBI:36025 is_a: CHEBI:26208 is_a: CHEBI:61498 is_a: CHEBI:15904 [Term] id: CHEBI:15654 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid alt_id: CHEBI:18618 alt_id: CHEBI:263 alt_id: CHEBI:10940 def: "The (9Z)-isomer of (13S)-12,13-epoxyoctadeca-9,11-dienoic acid." [] synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-EOD" RELATED [KEGG COMPOUND:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-ALADIWIOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02000023 "LIPID MAPS instance" xref: LIPID MAPS:LMFA01070015 "LIPID MAPS instance" xref: KEGG COMPOUND:C04594 "KEGG COMPOUND" is_a: CHEBI:19135 relationship: is_conjugate_acid_of CHEBI:57465 [Term] id: CHEBI:64007 name: EET def: "An icosanoid obtained by formal epoxidation of one of the double bonds of arachidonic acid." [] synonym: "epoxyeicosatrienoic acids" RELATED [ChEBI:] synonym: "epoxyicosatrienoic acid" RELATED [ChEBI:] synonym: "epoxyicosatrienoic acids" RELATED [ChEBI:] synonym: "epoxyeicosatrienoic acid" RELATED [ChEBI:] xref: CiteXplore:21704394 "PubMed citation" xref: CiteXplore:22182836 "PubMed citation" xref: CiteXplore:22116511 "PubMed citation" xref: CiteXplore:14636671 "PubMed citation" xref: CiteXplore:22298653 "PubMed citation" xref: CiteXplore:22280237 "PubMed citation" xref: CiteXplore:22100745 "PubMed citation" xref: CiteXplore:22245571 "PubMed citation" xref: CiteXplore:22182838 "PubMed citation" xref: CiteXplore:22223859 "PubMed citation" xref: Wikipedia:Epoxyeicosatrienoic_acid "Wikipedia" xref: CiteXplore:22303912 "PubMed citation" xref: CiteXplore:16473964 "PubMed citation" is_a: CHEBI:61498 is_a: CHEBI:23899 is_a: CHEBI:26208 relationship: has_functional_parent CHEBI:15843 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35472 is_a: CHEBI:15904 [Term] id: CHEBI:34157 name: 14,15-EET def: "An EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid." [] synonym: "14,15-epoxy-5Z,8Z,11Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z)-14,15-Epoxyicosa-5.8.11-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "(+/-)14,15-EpETrE" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z)-14,15-Epoxyeicosa-5.8.11-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "all-cis-14,15-epoxyeicosa-5,8,11-trienoic acid" RELATED [ChEBI:] synonym: "14(15)-EpETrE-EA" RELATED [HMDB:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC1C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14771 "KEGG COMPOUND" xref: Reaxys:4703440 "Reaxys Registry Number" xref: ChEMBL:102494 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03080005 "LIPID MAPS instance" xref: HMDB:HMDB04264 "HMDB" xref: CiteXplore:19653681 "PubMed citation" is_a: CHEBI:64007 [Term] id: CHEBI:34450 name: 5,6-EET alt_id: CHEBI:63973 def: "An EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid." [] synonym: "(+/-)5,6-EpETrE" RELATED [LIPID MAPS:] synonym: "4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "5,6-epoxy-8,11,14-icosatrienoic acid" RELATED [ChEBI:] synonym: "5,6-Epoxy-8,11,14-eicosatrienoic acid" RELATED [HMDB:] synonym: "(8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "5,6-EET" EXACT [KEGG COMPOUND:] synonym: "5,6-EpETrE" RELATED [HMDB:] synonym: "5,6-epoxy-8Z,11Z,14Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CC1OC1CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB02190 "HMDB" xref: LIPID MAPS:LMFA03080002 "LIPID MAPS instance" xref: KEGG COMPOUND:C14768 "KEGG COMPOUND" xref: Reaxys:4498036 "Reaxys Registry Number" xref: HMDB:81246-84-6 "CAS Registry Number" xref: ChEMBL:1334159 "ChEMBL COMPOUND" is_a: CHEBI:64007 [Term] id: CHEBI:34490 name: 8,9-EET alt_id: CHEBI:63972 def: "An EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid." [] synonym: "8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "8,9-epoxyicosatrienoic acid" RELATED [ChEBI:] synonym: "(5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-EET" EXACT [KEGG COMPOUND:] synonym: "(+/-)8,9-EpETrE" RELATED [LIPID MAPS:] synonym: "(5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "8,9-epoxy-5Z,11Z,14Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "8,9-Epoxyeicosatrienoic acid" RELATED [HMDB:] synonym: "8,9-EET" EXACT [SUBMITTER:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CC1OC1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4697201 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03080003 "LIPID MAPS instance" xref: KEGG COMPOUND:C14769 "KEGG COMPOUND" xref: ChEMBL:961653 "ChEMBL COMPOUND" xref: HMDB:HMDB02232 "HMDB" xref: SUBMITTER:LMFA03080003 "LIPID MAPS instance" xref: SUBMITTER:C14769 "KEGG COMPOUND" is_a: CHEBI:64007 [Term] id: CHEBI:34130 name: 11,12-EET alt_id: CHEBI:63967 def: "An EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid." [] synonym: "(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(+/-)11,12-EpETrE" RELATED [LIPID MAPS:] synonym: "11,12-epoxy-5Z,8Z,11Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "all-cis-11,12-epoxyeicosa-5,8,11-trienoic acid" RELATED [ChEBI:] synonym: "11,12-EET" EXACT [KEGG COMPOUND:] synonym: "11,12-EpETrE" RELATED [SUBMITTER:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CC1OC1C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=DXOYQVHGIODESM-KROJNAHFSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB10409 "HMDB" xref: KEGG COMPOUND:C14770 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03080004 "LIPID MAPS instance" xref: ChEMBL:313827 "ChEMBL COMPOUND" xref: Reaxys:5067342 "Reaxys Registry Number" xref: SUBMITTER:123931-40-8 "CAS Registry Number" is_a: CHEBI:64007 [Term] id: CHEBI:63983 name: eoxin A4 def: "An oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid." [] synonym: "14S,15S-epoxy-5Z,8Z,10E,12E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2alpha(5Z,8Z,10E,12E),3beta)-13-(3-pentyloxiranyl)-5,8,10,12-tridecatetraenoic acid" RELATED [ChemIDplus:] synonym: "EXA4" RELATED [SUBMITTER:] synonym: "14,15-Oxido-5,8,10,12-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "14,15-LTA4" RELATED [SUBMITTER:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O[C@H]1\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URDQSJSEGRMOIT-FDMWOPBLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020037 "LIPID MAPS instance" xref: Reaxys:4530302 "Reaxys Registry Number" xref: ChemIDplus:81918-96-9 "CAS Registry Number" is_a: CHEBI:61498 is_a: CHEBI:25029 is_a: CHEBI:61121 is_a: CHEBI:26208 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:64014 is_a: CHEBI:15904 [Term] id: CHEBI:59554 name: medium-chain fatty acid def: "Any fatty acid with a chain length of between C6 and C12." [] synonym: "MCFAs" RELATED [ChEBI:] synonym: "MCFA" RELATED [ChEBI:] synonym: "medium-chain fatty acids" RELATED [ChEBI:] is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:59558 [Term] id: CHEBI:37108 name: 7-methyloctanoic acid def: "A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group." [] synonym: "isononanic acid" RELATED [ChEBI:] synonym: "isononanoic acid" RELATED [ChEBI:] synonym: "isopelargonic acid" RELATED [ChEBI:] synonym: "7-methylcaprylic acid" RELATED [ChEBI:] synonym: "7-Methyloctansaeure" RELATED [ChEBI:] synonym: "7-methyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methyl-octansaeure" RELATED [ChEBI:] synonym: "7-methyl-octanoic acid" RELATED [ChEBI:] synonym: "7-methyl caprylic acid" RELATED [LIPID MAPS:] synonym: "C9H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XZOYHFBNQHPJRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1752332 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01020003 "LIPID MAPS instance" xref: ChemIDplus:693-19-6 "CAS Registry Number" xref: Beilstein:1752332 "Beilstein Registry Number" is_a: CHEBI:39417 is_a: CHEBI:59554 is_a: CHEBI:62499 [Term] id: CHEBI:37107 name: 7-methyl-3-oxooctanoic acid def: "A 3-oxo monocarboxylic acid that has formula C9H16O3." [] synonym: "7-methyl-3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HMJVYQBHXHOGRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4858725 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:37108 [Term] id: CHEBI:25654 name: octatrienoic acid is_a: CHEBI:26208 is_a: CHEBI:59554 [Term] id: CHEBI:25638 name: octadienoic acid is_a: CHEBI:26208 is_a: CHEBI:59554 [Term] id: CHEBI:29019 name: nonanoic acid alt_id: CHEBI:7616 alt_id: CHEBI:25861 def: "A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers." [] synonym: "pergonic acid" RELATED [ChEBI:] synonym: "1-nonanoic acid" RELATED [ChEBI:] synonym: "pelargon" RELATED [ChEBI:] synonym: "nonoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]7-COOH" RELATED [IUPAC:] synonym: "n-nonanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Nonansaeure" RELATED [ChEBI:] synonym: "n-nonanoic acid" RELATED [ChEBI:] synonym: "nonylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pelargic acid" RELATED [ChEBI:] synonym: "Pelargonsaeure" RELATED [ChEBI:] synonym: "1-octanecarboxylic acid" RELATED [ChEBI:] synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonanoic acid" EXACT [KEGG COMPOUND:] synonym: "Pelargonic acid" RELATED [KEGG COMPOUND:] synonym: "C9H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:112-05-0 "CAS Registry Number" xref: Beilstein:1752351 "Beilstein Registry Number" xref: ChemIDplus:112-05-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01010009 "LIPID MAPS instance" xref: ChEMBL:278619 "ChEMBL COMPOUND" xref: Gmelin:185341 "Gmelin Registry Number" xref: CiteXplore:11413921 "PubMed citation" xref: CiteXplore:19274268 "PubMed citation" xref: KEGG COMPOUND:C01601 "KEGG COMPOUND" xref: KEGG COMPOUND:112-05-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:32892 relationship: is_conjugate_acid_of CHEBI:32361 is_a: CHEBI:39418 is_a: CHEBI:59554 [Term] id: CHEBI:38397 name: heptadecafluorononanoic acid def: "An organofluorine compound that has formula C9HF17O2." [] synonym: "Heptadecafluornonansaeure" RELATED [ChEBI:] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PFNA" RELATED [ChEBI:] synonym: "perfluorononan-1-oic acid" RELATED [ChemIDplus:] synonym: "perfluoro-n-nonanoic acid" RELATED [ChemIDplus:] synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Perfluornonansaeure" RELATED [ChEBI:] synonym: "Heptadekafluornonansaeure" RELATED [ChEBI:] synonym: "perfluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9HF17O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZUFPBIDKMEQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:375-95-1 "CAS Registry Number" xref: Gmelin:317302 "Gmelin Registry Number" xref: ChEMBL:390267 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:375-95-1 "CAS Registry Number" xref: Beilstein:1897287 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:37143 [Term] id: CHEBI:38398 name: hexadecafluorononanoic acid def: "Any derivative of nonanoic acid carrying sixteen fluoro substituents." [] synonym: "Hexadekafluornonansaeure" RELATED [ChEBI:] synonym: "hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:37143 [Term] id: CHEBI:38399 name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid def: "A hexadecafluorononanoic acid that has formula C9H2F16O2." [] synonym: "9-H-hexadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] synonym: "hexadecafluoro-nonanoic acid" RELATED [ChemIDplus:] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=RARQGXBOCXOJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1810228 "Beilstein Registry Number" xref: NIST Chemistry WebBook:76-21-1 "CAS Registry Number" xref: ChemIDplus:76-21-1 "CAS Registry Number" is_a: CHEBI:38398 [Term] id: CHEBI:10575 name: gamma-nonanolactone is_a: CHEBI:22950 relationship: has_functional_parent CHEBI:29019 [Term] id: CHEBI:55523 name: 2-oxononanoic acid def: "A nine-carbon straight-chain 2-oxo monocarboxylic acid." [] synonym: "2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SHDOPXQMNJDYDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:636253 "Reaxys Registry Number" xref: ChEBI:LMFA01060022 "LIPID MAPS instance" xref: Beilstein:636253 "Beilstein Registry Number" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:29019 relationship: is_conjugate_acid_of CHEBI:55525 [Term] id: CHEBI:55538 name: (R)-2-hydroxynonanoic acid def: "A nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid." [] synonym: "(+)-2-hydroxynonanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxynonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-2-hydroxypelargonic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxypelargonic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxynonanoic acid" EXACT [ChEBI:] synonym: "C9H18O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJFTHOOADNOOS-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7198003 "Beilstein Registry Number" is_a: CHEBI:17893 relationship: has_functional_parent CHEBI:29019 relationship: is_conjugate_acid_of CHEBI:55540 is_a: CHEBI:10283 [Term] id: CHEBI:28837 name: caprylic acid alt_id: CHEBI:44501 alt_id: CHEBI:25648 alt_id: CHEBI:3373 def: "A C8, straight-chain saturated fatty acid." [] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC:] synonym: "n-octoic acid" RELATED [ChemIDplus:] synonym: "1-heptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "n-caprylic acid" RELATED [ChemIDplus:] synonym: "8:0" RELATED [ChEBI:] synonym: "Acide octanoique" RELATED [ChemIDplus:] synonym: "Acidum octanocium" RELATED [ChemIDplus:] synonym: "octoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Kaprylsaeure" RELATED [ChEBI:] synonym: "n-octylic acid" RELATED [ChemIDplus:] synonym: "Octansaeure" RELATED [ChEBI:] synonym: "C8:0" RELATED [ChEBI:] synonym: "Acido octanoico" RELATED [ChemIDplus:] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem:] synonym: "Octylic acid" RELATED [KEGG COMPOUND:] synonym: "Caprylic acid" EXACT [KEGG COMPOUND:] synonym: "Octanoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19096058 "PubMed citation" xref: CiteXplore:16162522 "PubMed citation" xref: NIST Chemistry WebBook:124-07-2 "CAS Registry Number" xref: Beilstein:1747180 "Beilstein Registry Number" xref: Gmelin:142966 "Gmelin Registry Number" xref: CiteXplore:16872526 "PubMed citation" xref: ChemIDplus:124-07-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01010008 "LIPID MAPS instance" xref: ChEMBL:278620 "ChEMBL COMPOUND" xref: PDBeChem:OCA "PDBeChem" xref: KEGG COMPOUND:C06423 "KEGG COMPOUND" xref: KEGG COMPOUND:124-07-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:25646 is_a: CHEBI:39418 is_a: CHEBI:59554 [Term] id: CHEBI:37098 name: 3-hydroxyoctanoic acid def: "An 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves." [] synonym: "3-OH-caprylic acid" RELATED [ChEBI:] synonym: "3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "3-hydroxy-octanoic acid" RELATED [ChEBI:] synonym: "beta-OH-octanoic acid" RELATED [ChEBI:] synonym: "3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "beta-OH-caprylic acid" RELATED [ChEBI:] synonym: "3HO" RELATED [ChEBI:] synonym: "beta-hydroxyoctanoic acid" RELATED [ChEBI:] synonym: "3-OH octanoic acid" RELATED [ChEBI:] synonym: "C8H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050021 "LIPID MAPS instance" xref: CiteXplore:3168281 "PubMed citation" xref: CiteXplore:18422622 "PubMed citation" xref: CiteXplore:19047387 "PubMed citation" xref: ChemIDplus:14292-27-4 "CAS Registry Number" xref: Beilstein:1760767 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:35969 is_a: CHEBI:59845 is_a: CHEBI:59554 [Term] id: CHEBI:37099 name: (R)-3-hydroxyoctanoic acid def: "The (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields." [] synonym: "(R)-3-OH-caprylic acid" RELATED [ChEBI:] synonym: "(R)-beta-hydroxyoctanoic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-OH-caprylic acid" RELATED [ChEBI:] synonym: "(R)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "(R)-beta-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "(R)-beta-OH-octanoic acid" RELATED [ChEBI:] synonym: "(R)-3-OH octanoic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-octanoic acid" RELATED [ChEBI:] synonym: "C8H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050314 "LIPID MAPS instance" xref: Beilstein:1722648 "Beilstein Registry Number" xref: CiteXplore:17206818 "PubMed citation" xref: CiteXplore:20400568 "PubMed citation" is_a: CHEBI:37098 relationship: is_enantiomer_of CHEBI:37100 [Term] id: CHEBI:37100 name: (S)-3-hydroxyoctanoic acid def: "The (S)-enantiomer of 3-hydroxyoctanoic acid." [] synonym: "(S)-3-OH-caprylic acid" RELATED [ChEBI:] synonym: "(S)-beta-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-OH octanoic acid" RELATED [ChEBI:] synonym: "(S)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "(S)-beta-OH-caprylic acid" RELATED [ChEBI:] synonym: "(S)-beta-OH-octanoic acid" RELATED [ChEBI:] synonym: "(S)-beta-hydroxyoctanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-octanoic acid" RELATED [ChEBI:] synonym: "C8H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722649 "Beilstein Registry Number" is_a: CHEBI:37098 relationship: is_enantiomer_of CHEBI:37099 [Term] id: CHEBI:44680 name: 3-oxooctanoic acid alt_id: CHEBI:37106 alt_id: CHEBI:44675 def: "A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid." [] synonym: "beta-ketooctanoic acid" RELATED [ChEBI:] synonym: "beta-oxocaprylic acid" RELATED [ChEBI:] synonym: "beta-ketocaprylic acid" RELATED [ChEBI:] synonym: "beta-oxooctanoic acid" RELATED [ChEBI:] synonym: "3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-n-caprylic acid" RELATED [LIPID MAPS:] synonym: "3-Ketooctanoic acid" RELATED [ChemIDplus:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWNRRWJFOZIGQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2765701 "PubMed citation" xref: LIPID MAPS:LMFA01060017 "LIPID MAPS instance" xref: Beilstein:1761409 "Beilstein Registry Number" xref: ChemIDplus:13283-91-5 "CAS Registry Number" is_a: CHEBI:59644 relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:47881 [Term] id: CHEBI:35549 name: perfluorooctanoic acid def: "A fluoroalkanoic acid that has formula C8HF15O2." [] synonym: "PFOA" RELATED [ChemIDplus:] synonym: "perfluoro-n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentadecafluoro-1-octanoic acid" RELATED [ChemIDplus:] synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoroheptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "perfluorocaprylic acid" RELATED [ChemIDplus:] synonym: "perfluorooctanoic acid" EXACT [ChemIDplus:] synonym: "pentadecafluoro-n-octanoic acid" RELATED [ChemIDplus:] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8HF15O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=SNGREZUHAYWORS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:390268 "ChEMBL COMPOUND" xref: ChemIDplus:335-67-1 "CAS Registry Number" xref: Gmelin:34320 "Gmelin Registry Number" xref: ChemIDplus:1809678 "Beilstein Registry Number" xref: NIST Chemistry WebBook:335-67-1 "CAS Registry Number" is_a: CHEBI:35551 relationship: has_functional_parent CHEBI:38826 relationship: has_functional_parent CHEBI:28837 [Term] id: CHEBI:50451 name: 6-hydroxy-3,7-dimethyloctanoic acid def: "A hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6." [] synonym: "6-hydroxy-3,7-dimethyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)CCC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:6-Hydroxy-37-dimethyloctanoate "MetaCyc" xref: Reaxys:1722781 "Reaxys Registry Number" xref: Beilstein:1722781 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050370 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:24654 relationship: is_conjugate_acid_of CHEBI:64223 [Term] id: CHEBI:64265 name: (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid def: "An optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3R,6S)-configuration." [] synonym: "(3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11157238 "PubMed citation" xref: Reaxys:4372577 "Reaxys Registry Number" is_a: CHEBI:50451 relationship: is_conjugate_acid_of CHEBI:64221 [Term] id: CHEBI:64269 name: (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid def: "An optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3S,6R)-configuration." [] synonym: "(3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)CC[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11157238 "PubMed citation" is_a: CHEBI:50451 relationship: is_conjugate_acid_of CHEBI:64222 [Term] id: CHEBI:39724 name: beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside def: "A carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose." [] synonym: "beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-octanoylsucrose" RELATED [ChEBI:] synonym: "caprylic acid sucrose monoester" RELATED [ChEBI:] synonym: "6-sucrose monooctanoate" RELATED [ChEBI:] synonym: "C20H36O12" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSRKPJOHKUHAFB-OASARBKBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:20S "PDBeChem" xref: Reaxys:61937 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17992 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:28837 [Term] id: CHEBI:45571 name: heptanoic acid alt_id: CHEBI:24519 alt_id: CHEBI:45568 def: "A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes." [] synonym: "n-heptoic acid" RELATED [ChemIDplus:] synonym: "enanthylic acid" RELATED [ChemIDplus:] synonym: "oenanthic acid" RELATED [ChemIDplus:] synonym: "n-heptylic acid" RELATED [ChemIDplus:] synonym: "oenanthylic acid" RELATED [ChemIDplus:] synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "heptoic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Oenanthsaeure" RELATED [ChemIDplus:] synonym: "enanthic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-heptanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]5-COOH" RELATED [IUPAC:] synonym: "Heptansaeure" RELATED [ChEBI:] synonym: "HEPTANOIC ACID" EXACT [PDBeChem:] synonym: "C7H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278494 "ChEMBL COMPOUND" xref: Gmelin:142428 "Gmelin Registry Number" xref: ChemIDplus:111-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:111-14-8 "CAS Registry Number" xref: Beilstein:1744723 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010007 "LIPID MAPS instance" xref: PDBeChem:SHV "PDBeChem" is_a: CHEBI:59554 relationship: is_conjugate_acid_of CHEBI:32362 is_a: CHEBI:39418 [Term] id: CHEBI:42405 name: (3R,5R)-7-\{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl\}-3,5-dihydroxyheptanoic acid relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:37143 is_a: CHEBI:48536 [Term] id: CHEBI:64264 name: 3-isopropenyl-6-oxoheptanoic acid def: "A 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively." [] synonym: "limononic acid" RELATED [ChEBI:] synonym: "6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-Isopropenyl-6-oxoheptanoates "MetaCyc" xref: CiteXplore:16475339 "PubMed citation" is_a: CHEBI:35960 relationship: has_functional_parent CHEBI:45571 relationship: is_conjugate_acid_of CHEBI:64234 [Term] id: CHEBI:37287 name: (3R)-3-isopropenyl-6-oxoheptanoic acid def: "An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration." [] synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11405 "KEGG COMPOUND" xref: Reaxys:1725660 "Reaxys Registry Number" xref: Beilstein:1725660 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:29001 relationship: is_enantiomer_of CHEBI:37291 is_a: CHEBI:64264 [Term] id: CHEBI:37291 name: (3S)-3-isopropenyl-6-oxoheptanoic acid def: "An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration." [] synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7805390 "Beilstein Registry Number" xref: KEGG COMPOUND:C11419 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:211 relationship: is_enantiomer_of CHEBI:37287 is_a: CHEBI:64264 [Term] id: CHEBI:39548 name: atorvastatin alt_id: CHEBI:39538 alt_id: CHEBI:2910 def: "A dihydroxy monocarboxylic acid that has formula C33H35FN2O5." [] synonym: "Atorlip" RELATED BRAND_NAME [ChEBI:] synonym: "atorvastatinum" RELATED INN [ChEBI:] synonym: "atorvastatin" RELATED INN [ChemIDplus:] synonym: "atorvastatina" RELATED INN [ChEBI:] synonym: "atorvastatine" RELATED INN [ChEBI:] synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID" RELATED [PDBeChem:] synonym: "Atorvastatin" EXACT [KEGG COMPOUND:] synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "C33H35FN2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Atorvastatin "Wikipedia" xref: KEGG DRUG:D07474 "KEGG DRUG" xref: Patent:EP409281 "Patent" xref: Patent:US5273995 "Patent" xref: ChEMBL:517180 "ChEMBL COMPOUND" xref: DrugBank:DB01076 "DrugBank" xref: PDBeChem:117 "PDBeChem" xref: ChemIDplus:134523-00-5 "CAS Registry Number" xref: KEGG COMPOUND:134523-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C06834 "KEGG COMPOUND" xref: Beilstein:8373630 "Beilstein Registry Number" relationship: has_role CHEBI:35679 relationship: is_conjugate_acid_of CHEBI:50690 relationship: has_role CHEBI:35664 relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:35972 is_a: CHEBI:26455 [Term] id: CHEBI:35547 name: perfluoroheptanoic acid def: "A fluoroalkanoic acid that has formula C7HF13O2." [] synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tridecafluoro-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "perfluoro-n-heptanoic acid" RELATED [ChemIDplus:] synonym: "perfluoroheptanoic acid" EXACT [ChemIDplus:] synonym: "C7HF13O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWBAMYVPMDSJGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1808210 "Beilstein Registry Number" xref: ChemIDplus:375-85-9 "CAS Registry Number" xref: Gmelin:589811 "Gmelin Registry Number" xref: ChEMBL:389450 "ChEMBL COMPOUND" is_a: CHEBI:35551 relationship: has_functional_parent CHEBI:38847 relationship: has_functional_parent CHEBI:45571 [Term] id: CHEBI:30776 name: caproic acid alt_id: CHEBI:40213 alt_id: CHEBI:5702 alt_id: CHEBI:24571 def: "A C6, straight-chain saturated fatty acid." [] synonym: "1-hexanoic acid" RELATED [ChemIDplus:] synonym: "butylacetic acid" RELATED [ChemIDplus:] synonym: "pentylformic acid" RELATED [ChemIDplus:] synonym: "n-hexylic acid" RELATED [ChemIDplus:] synonym: "6:0" RELATED [ChEBI:] synonym: "hexoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]4-COOH" RELATED [IUPAC:] synonym: "1-pentanecarboxylic acid" RELATED [ChemIDplus:] synonym: "n-hexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6:0" RELATED [ChEBI:] synonym: "n-hexoic acid" RELATED [ChemIDplus:] synonym: "Pentanecarboxylic acid" RELATED [ChemIDplus:] synonym: "pentiformic acid" RELATED [ChemIDplus:] synonym: "capronic acid" RELATED [NIST Chemistry WebBook:] synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXANOIC ACID" RELATED [PDBeChem:] synonym: "Hexylic acid" RELATED [KEGG COMPOUND:] synonym: "n-Caproic acid" RELATED [KEGG COMPOUND:] synonym: "Hexanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:773837 "Beilstein Registry Number" xref: Gmelin:185066 "Gmelin Registry Number" xref: CiteXplore:10685018 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: LIPID MAPS:LMFA01010006 "LIPID MAPS instance" xref: ChemIDplus:142-62-1 "CAS Registry Number" xref: NIST Chemistry WebBook:142-62-1 "CAS Registry Number" xref: ChEMBL:113449 "ChEMBL COMPOUND" xref: PDBeChem:6NA "PDBeChem" xref: KEGG COMPOUND:C01585 "KEGG COMPOUND" xref: KEGG COMPOUND:142-62-1 "CAS Registry Number" is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:17120 is_a: CHEBI:59554 [Term] id: CHEBI:17869 name: 6-hydroxyhexanoic acid alt_id: CHEBI:2191 def: "An omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position." [] synonym: "6-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "5-carboxypentanol" RELATED [ChEBI:] synonym: "5-hydroxypentanecarboxylic acid" RELATED [ChEBI:] synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "epsilon-hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "6-hydroxycaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "6-Hydroxyhexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1191-25-9 "CAS Registry Number" xref: Reaxys:1236785 "Reaxys Registry Number" xref: Beilstein:1236785 "Beilstein Registry Number" xref: ChemIDplus:1191-25-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance" xref: CiteXplore:14698179 "PubMed citation" xref: CiteXplore:6630146 "PubMed citation" xref: KEGG COMPOUND:C06103 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32383 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35971 is_a: CHEBI:10615 is_a: CHEBI:59554 is_a: CHEBI:59202 [Term] id: CHEBI:17308 name: 2-oxohexanoic acid alt_id: CHEBI:1256 def: "A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2." [] synonym: "2-ketohexanoic acid" RELATED [ChEBI:] synonym: "alpha-ketocaproic acid" RELATED [ChemIDplus:] synonym: "2-oxo C6:0" RELATED [ChEBI:] synonym: "2-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "2-oxo 6:0" RELATED [ChEBI:] synonym: "alpha-ketohexanoic acid" RELATED [ChEBI:] synonym: "2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7045091 "PubMed citation" xref: ChemIDplus:2492-75-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01060007 "LIPID MAPS instance" xref: Reaxys:1749831 "Reaxys Registry Number" xref: CiteXplore:16014804 "PubMed citation" xref: KEGG COMPOUND:C00902 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35177 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:59644 is_a: CHEBI:59554 is_a: CHEBI:59202 [Term] id: CHEBI:28422 name: 3-oxohexanoic acid alt_id: CHEBI:20171 alt_id: CHEBI:1640 def: "A 3-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060008 "LIPID MAPS instance" xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:47881 [Term] id: CHEBI:2165 name: 6-acetamido-3-oxohexanoic acid def: "A 3-oxo monocarboxylic acid that has formula C8H13NO4." [] synonym: "6-acetamido-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Acetamido-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "3-keto-6-acetamidohexanoate" RELATED [ChemIDplus:] synonym: "C8H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GICCYAKQXAHHKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03682 "KEGG COMPOUND" xref: ChemIDplus:59403-50-8 "CAS Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28422 relationship: is_conjugate_acid_of CHEBI:17982 [Term] id: CHEBI:15623 name: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid alt_id: CHEBI:18579 alt_id: CHEBI:229 def: "A dioxo monocarboxylic acid that has formula C6H8O6." [] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-2,5-hexodiulosonic acid" RELATED [UniProt:] synonym: "3-Deoxy-D-glycero-2,5-hexodiulosonate" RELATED [KEGG COMPOUND:] synonym: "2,5-Diketo-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "(4S)-4,6-Dihydroxy-2,5-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGYNIRCYXIAON-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04349 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:29071 [Term] id: CHEBI:27530 name: 4-hydroxy-2-oxohexanoic acid alt_id: CHEBI:20376 alt_id: CHEBI:1839 def: "A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively." [] synonym: "2-Oxo-4-hydroxycapronsaeure" RELATED [ChEBI:] synonym: "4-hydroxy-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-oxocaproic acid" RELATED [ChEBI:] synonym: "4-Hydroxy-2-oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ALFQPWXBAWHVDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050343 "LIPID MAPS instance" xref: Reaxys:2637006 "Reaxys Registry Number" xref: KEGG COMPOUND:C06762 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35970 relationship: is_conjugate_acid_of CHEBI:53800 is_a: CHEBI:59644 is_a: CHEBI:24654 [Term] id: CHEBI:28028 name: 6-hydroxy-2-oxohexanoic acid alt_id: CHEBI:2187 alt_id: CHEBI:20721 def: "A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position." [] synonym: "C6H10O4" RELATED FORMULA [ChEBI:] synonym: "OCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KIKUKXLMZJYPTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756645 "Beilstein Registry Number" xref: KEGG COMPOUND:C05242 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35971 [Term] id: CHEBI:15888 name: 5-oxohexanoic acid alt_id: CHEBI:2114 alt_id: CHEBI:20621 def: "A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group." [] synonym: "5-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "5-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "4-acetyl-butanoic acid" RELATED [ChEBI:] synonym: "5-oxocaproic acid" RELATED [ChEBI:] synonym: "5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ketohexanoic acid" RELATED [ChemIDplus:] synonym: "delta-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "gamma-Acetylbutyric acid" RELATED [ChemIDplus:] synonym: "4-acetyl-butyric acid" RELATED [ChEBI:] synonym: "delta-Oxocaproic acid" RELATED [ChemIDplus:] synonym: "4-Acetylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "5-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060010 "LIPID MAPS instance" xref: Reaxys:385840 "Reaxys Registry Number" xref: Beilstein:385840 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3128-06-1 "CAS Registry Number" xref: ChemIDplus:3128-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02129 "KEGG COMPOUND" xref: KEGG COMPOUND:3128-06-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:12154 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35952 is_a: CHEBI:59644 is_a: CHEBI:59554 is_a: CHEBI:59202 [Term] id: CHEBI:2490 name: 6-oxohexanoic acid def: "A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6." [] synonym: "5-carbohydroxy-1-pentanal" RELATED [ChEBI:] synonym: "adipic acid monoaldehyde" RELATED [ChEBI:] synonym: "6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formylvaleric acid" RELATED [ChEBI:] synonym: "1-hexanal-6-carboxylic acid" RELATED [ChEBI:] synonym: "adipic monoaldehyde" RELATED [ChEBI:] synonym: "adipic acid semialdehyde" RELATED [ChEBI:] synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "adipic semialdehyde" RELATED [ChEBI:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1752422 "Beilstein Registry Number" xref: ChemIDplus:928-81-4 "CAS Registry Number" xref: Reaxys:1752422 "Reaxys Registry Number" xref: KEGG COMPOUND:C06102 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:18322 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35960 is_a: CHEBI:59644 is_a: CHEBI:59554 is_a: CHEBI:59202 [Term] id: CHEBI:15707 name: 2,6-dioxo-6-phenylhexanoic acid alt_id: CHEBI:11459 alt_id: CHEBI:958 alt_id: CHEBI:19405 def: "A dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions." [] synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT [UniProt:] synonym: "2,6-Dioxo-6-phenylhexanoate" RELATED [KEGG COMPOUND:] synonym: "C12H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHAWELFEJQCZFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03750 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:57479 [Term] id: CHEBI:28376 name: 6-acetamido-2-oxohexanoic acid alt_id: CHEBI:2163 alt_id: CHEBI:20690 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:37032 name: 3-hydroxy-5-oxohexanoic acid def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "3-hydroxy-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-5-ketohexanoic acid" RELATED [ChemIDplus:] synonym: "C6H10O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=APWDZEIBFNZVND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:109138-72-9 "CAS Registry Number" is_a: CHEBI:35952 is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:20051 [Term] id: CHEBI:60700 name: 6-bromohexanoic acid def: "An organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position." [] synonym: "6-bromohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Bromo-n-caproic acid" RELATED [NIST Chemistry WebBook:] synonym: "6-Bromocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H11BrO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVRVNSHHLPQGCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4224-70-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4224-70-8 "CAS Registry Number" xref: Reaxys:1749740 "Reaxys Registry Number" is_a: CHEBI:37141 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:24580 name: hexenoic acid def: "A C6, medium-chain fatty acid carrying a double bond at any position along the main chain." [] synonym: "hexenoic acids" RELATED [ChEBI:] synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:59554 [Term] id: CHEBI:38355 name: hex-4-enoic acid def: "A hexenoic acid with the double bond at position 4." [] synonym: "gamma-hexenoic acid" RELATED [LIPID MAPS:] synonym: "hex-4-enoic acids" RELATED [ChEBI:] synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hexenoic acids" RELATED [ChEBI:] synonym: "4-hexenoic acids" RELATED [ChEBI:] synonym: "4-hexenoic acid" RELATED [LIPID MAPS:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance" xref: Beilstein:1720995 "Beilstein Registry Number" is_a: CHEBI:24580 [Term] id: CHEBI:38353 name: 2-oxohex-4-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C6H8O3." [] synonym: "2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:38351 relationship: has_functional_parent CHEBI:38355 [Term] id: CHEBI:28998 name: trans-2-oxohex-4-enoic acid alt_id: CHEBI:1255 def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." [] synonym: "(4E)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-2-Oxohexenoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxohex-trans-4-enoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060174 "LIPID MAPS instance" xref: KEGG COMPOUND:C06761 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:19751 is_a: CHEBI:38353 relationship: has_functional_parent CHEBI:38356 [Term] id: CHEBI:38352 name: cis-2-oxohex-4-enoic acid def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." [] synonym: "(Z)-2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "(4Z)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2075122 "Beilstein Registry Number" is_a: CHEBI:38353 relationship: is_conjugate_acid_of CHEBI:38354 relationship: has_functional_parent CHEBI:38357 [Term] id: CHEBI:38356 name: trans-hex-4-enoic acid def: "A hex-4-enoic acid that has formula C6H10O2." [] synonym: "(4E)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720997 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance" is_a: CHEBI:38355 [Term] id: CHEBI:38357 name: cis-hex-4-enoic acid def: "A hex-4-enoic acid that has formula C6H10O2." [] synonym: "(4Z)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720996 "Beilstein Registry Number" is_a: CHEBI:38355 [Term] id: CHEBI:168396 name: mycophenolic acid alt_id: CHEBI:43973 def: "A 2-benzofuran compound having a 1-oxo group along with further substitution at the 4-, 5-, 6- and 7-positions." [] synonym: "acidum mycophenolicum" RELATED INN [ChemIDplus:] synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido micofenolico" RELATED INN [ChemIDplus:] synonym: "Mycophenolsaeure" RELATED [ChemIDplus:] synonym: "Mycophenolate" RELATED [ChemIDplus:] synonym: "acide mycophenolique" RELATED INN [ChemIDplus:] synonym: "mycophenolic acid" RELATED INN [KEGG DRUG:] synonym: "Micofenolico acido" RELATED [ChemIDplus:] synonym: "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid" RELATED [ChemIDplus:] synonym: "C17H20O6" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:24280-93-1 "CAS Registry Number" xref: Wikipedia:Mycophenolic_Acid "Wikipedia" xref: DrugBank:24280-93-1 "CAS Registry Number" xref: Patent:US4753935 "Patent" xref: KEGG DRUG:D05096 "KEGG DRUG" xref: ChemIDplus:24280-93-1 "CAS Registry Number" xref: DrugBank:DB01024 "DrugBank" xref: Beilstein:318158 "Beilstein Registry Number" xref: PDBeChem:MOA "PDBeChem" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:53746 relationship: has_role CHEBI:35705 relationship: is_conjugate_acid_of CHEBI:62932 is_a: CHEBI:37581 is_a: CHEBI:33853 is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:38355 [Term] id: CHEBI:49283 name: 3-hexenoic acid def: "A hexenoic acid with the double bond at position 3." [] synonym: "beta,gamma-hexenoic acid" RELATED [ChEBI:] synonym: "beta.gamma-Hexensaeure" RELATED [ChEBI:] synonym: "Hex-3-en-carbonsaeure" RELATED [ChEBI:] synonym: "hex-3-enoic acids" RELATED [ChEBI:] synonym: "hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hex-3-ensaeure" RELATED [ChEBI:] synonym: "3-Hexenoic acid" EXACT [ChemIDplus:] synonym: "Hydrosorbic acid" RELATED [ChemIDplus:] synonym: "3-hexenoic acids" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(CC)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1745294 "Beilstein Registry Number" xref: ChemIDplus:4219-24-3 "CAS Registry Number" xref: Reaxys:1745294 "Reaxys Registry Number" is_a: CHEBI:24580 [Term] id: CHEBI:49284 name: cis-hex-3-enoic acid def: "A 3-hexenoic acid having the cis configuration." [] synonym: "(Z)-hex-3-enoic acid" RELATED [ChEBI:] synonym: "cis-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "C6:1, n-3 cis" RELATED [ChEBI:] synonym: "(3Z)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "6:1, n-3 cis" RELATED [ChEBI:] synonym: "(Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "hex-3c-enoic acid" RELATED [ChEBI:] synonym: "cis-Hex-3-ensaeure" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1775-43-5 "CAS Registry Number" xref: Reaxys:1902955 "Reaxys Registry Number" xref: Beilstein:1902955 "Beilstein Registry Number" is_a: CHEBI:49283 [Term] id: CHEBI:49285 name: trans-hex-3-enoic acid def: "A 3-hexenoic acid having the trans configuration." [] synonym: "3-trans-hexenoic acid" RELATED [ChEBI:] synonym: "(3E)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "(3E)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "hex-3t-enoic acid" RELATED [ChEBI:] synonym: "6:1, n-3 trans" RELATED [ChEBI:] synonym: "(E)-3-Hexenoic acid" RELATED [ChEBI:] synonym: "C6:1, n-3 trans" RELATED [ChEBI:] synonym: "trans-Hex-3-ensaeure" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1700862 "Reaxys Registry Number" xref: ChemIDplus:1577-18-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030009 "LIPID MAPS instance" xref: Beilstein:1700862 "Beilstein Registry Number" is_a: CHEBI:49283 [Term] id: CHEBI:49293 name: 6-hydroxyhex-3-enoic acid def: "A medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent." [] synonym: "6-hydroxy-3-hexenoic acid" RELATED [ChEBI:] synonym: "6-hydroxyhex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCO)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=WCTFRVNMBORSRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49283 is_a: CHEBI:24654 is_a: CHEBI:59554 is_a: CHEBI:59202 is_a: CHEBI:25413 [Term] id: CHEBI:61206 name: 2-hexenoic acid def: "A hexenoic acid having its double bond at position 2." [] synonym: "C6:1, n-4" RELATED [ChEBI:] synonym: "alpha.beta-Hexensaeure" RELATED [ChEBI:] synonym: "beta-propylacrylic acid" RELATED [ChEBI:] synonym: "hex-2-enoic acids" RELATED [ChEBI:] synonym: "hex-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-hexenoic acid" RELATED [ChEBI:] synonym: "2-hexenoic acids" RELATED [ChEBI:] synonym: "Hex-2-ensaeure" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIONDZDPPYHYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720441 "Reaxys Registry Number" is_a: CHEBI:24580 [Term] id: CHEBI:50482 name: heptatrienoic acid synonym: "heptatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:59554 [Term] id: CHEBI:50484 name: hepta-2,4,6-trienoic acid def: "A heptatrienoic acid that has formula C7H8O2." [] synonym: "hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C([H])C([H])=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50482 [Term] id: CHEBI:50483 name: trans,trans-hepta-2,4,6-trienoic acid def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." [] synonym: "(2E,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-VNKDHWASSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1743473 "Beilstein Registry Number" is_a: CHEBI:50484 [Term] id: CHEBI:50487 name: cis,trans-hepta-2,4,6-trienoic acid def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." [] synonym: "(2Z,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C=C/C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-ICWBMWKASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7853871 "Beilstein Registry Number" is_a: CHEBI:50484 [Term] id: CHEBI:24555 name: hexadienoic acid synonym: "hexadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59554 [Term] id: CHEBI:35962 name: sorbic acid def: "A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring." [] synonym: "2-propenylacrylic acid" RELATED [ChEBI:] synonym: "Sorbinsaeure" RELATED [ChEBI:] synonym: "SA" RELATED [ChEBI:] synonym: "hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Hexadiensaeure" RELATED [ChEBI:] synonym: "2,4-hexadienoic acid" RELATED [ChemIDplus:] synonym: "crotylidene acetic acid" RELATED [ChEBI:] synonym: "(2-butenylidene) acetic acid" RELATED [ChEBI:] synonym: "2,4-SA" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1741831 "Beilstein Registry Number" xref: ChemIDplus:22500-92-1 "CAS Registry Number" xref: CiteXplore:11206806 "PubMed citation" is_a: CHEBI:24555 relationship: is_conjugate_acid_of CHEBI:36550 is_a: CHEBI:26208 is_a: CHEBI:59554 [Term] id: CHEBI:28978 name: (2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid alt_id: CHEBI:19618 alt_id: CHEBI:1136 def: "A 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl." [] synonym: "(2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "C12H9ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVFPMUIZMNOHF-QRLZPCCQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12430413 "PubMed citation" xref: CiteXplore:15480459 "PubMed citation" xref: ChEBI:c0180 "UM-BBD compID" xref: KEGG COMPOUND:C06587 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 is_a: CHEBI:36683 [Term] id: CHEBI:28990 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid alt_id: CHEBI:1134 def: "A 6-oxo monocarboxylic acid that has formula C12H10O6." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CULGWEQEASHZHP-NINQLNBYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:19327 [Term] id: CHEBI:17820 name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid alt_id: CHEBI:11458 alt_id: CHEBI:1137 alt_id: CHEBI:11588 alt_id: CHEBI:19619 alt_id: CHEBI:11587 def: "Penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida." [] synonym: "HDPA" RELATED [ChEBI:] synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid" RELATED [ChemIDplus:] synonym: "HOPDA" RELATED [ChemIDplus:] synonym: "2,6-Dioxo-6-phenylhexa-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=RDRDHXDYMGUCKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2723676 "Beilstein Registry Number" xref: ChemIDplus:50480-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C01273 "KEGG COMPOUND" xref: ChEBI:c0374 "UM-BBD compID" relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:58284 is_a: CHEBI:51689 is_a: CHEBI:33823 relationship: is_tautomer_of CHEBI:64687 [Term] id: CHEBI:36537 name: 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate alt_id: CHEBI:1133 alt_id: CHEBI:19616 relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:49302 is_a: CHEBI:35960 [Term] id: CHEBI:1135 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid def: "A 6-oxo monocarboxylic acid that has formula C12H10O5." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=MWGXDZHCLRMDFE-TZFLZTJBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" is_a: CHEBI:35960 relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:36538 [Term] id: CHEBI:38358 name: (2E,4E)-hexa-2,4-dienoic acid def: "A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity." [] synonym: "(E,E)-sorbic acid" RELATED [ChemIDplus:] synonym: "alpha-trans-gamma-trans-sorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-sorbic acid" RELATED [ChemIDplus:] synonym: "SA" RELATED [ChEBI:] synonym: "trans,trans-SA" RELATED [ChEBI:] synonym: "(2E,4E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,3-pentadiene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(E,E)-1,3-pentadiene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(E,E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-SA" RELATED [ChEBI:] synonym: "trans,trans-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-MQQKCMAXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:515686 "ChEMBL COMPOUND" xref: Beilstein:1098547 "Beilstein Registry Number" xref: CiteXplore:7979442 "PubMed citation" xref: Gmelin:3063 "Gmelin Registry Number" xref: Gmelin:260824 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01030100 "LIPID MAPS instance" xref: ChemIDplus:110-44-1 "CAS Registry Number" xref: NIST Chemistry WebBook:110-44-1 "CAS Registry Number" xref: CiteXplore:11206806 "PubMed citation" is_a: CHEBI:35962 [Term] id: CHEBI:38359 name: (2Z,4Z)-hexa-2,4-dienoic acid def: "One of four possible geometric isomers of sorbic acid, having cis-double bonds at positions 2 and 4." [] synonym: "(2Z,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4Z)-2,4-hexadienoic acid" RELATED [ChEBI:] synonym: "cis,cis-sorbic acid" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-LDIADDGTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720451 "Beilstein Registry Number" xref: CiteXplore:11206806 "PubMed citation" is_a: CHEBI:35962 [Term] id: CHEBI:38360 name: (2Z,4E)-hexa-2,4-dienoic acid def: "One of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively." [] synonym: "(2Z,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4E)-SA" RELATED [ChEBI:] synonym: "(2Z,4E)-sorbic acid" RELATED [ChEBI:] synonym: "(2Z,4E)-2,4-hexadienoic acid" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-IAROGAJJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720452 "Beilstein Registry Number" xref: CiteXplore:11206806 "PubMed citation" is_a: CHEBI:35962 [Term] id: CHEBI:38361 name: (2E,4Z)-hexa-2,4-dienoic acid def: "One of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively." [] synonym: "(2E,4Z)-2,4-hexadienoic acid" RELATED [ChEBI:] synonym: "(2E,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4Z)-SA" RELATED [ChEBI:] synonym: "(2E,4Z)-sorbic acid" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-AWYLAFAOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720453 "Beilstein Registry Number" xref: CiteXplore:11206806 "PubMed citation" is_a: CHEBI:35962 [Term] id: CHEBI:36971 name: dodecatrienoic acid synonym: "dodecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59554 [Term] id: CHEBI:36972 name: dodeca-2,6,10-trienoic acid def: "A dodecatrienoic acid that has formula C12H18O2." [] synonym: "dodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=RDTZLVAIDUPJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36971 [Term] id: CHEBI:36969 name: farnesoic acid def: "A methyl-branched, polyunsaturated fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJHFZYAELPOJIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20965180 "PubMed citation" xref: CiteXplore:11958988 "PubMed citation" xref: CiteXplore:21187079 "PubMed citation" xref: Reaxys:1785779 "Reaxys Registry Number" xref: CiteXplore:19919838 "PubMed citation" xref: ChemIDplus:7548-13-2 "CAS Registry Number" xref: CiteXplore:21195178 "PubMed citation" xref: CiteXplore:21195763 "PubMed citation" xref: CiteXplore:18242777 "PubMed citation" relationship: has_functional_parent CHEBI:36972 is_a: CHEBI:26208 is_a: CHEBI:62499 relationship: has_role CHEBI:62488 [Term] id: CHEBI:30813 name: capric acid alt_id: CHEBI:41906 alt_id: CHEBI:23572 alt_id: CHEBI:4347 def: "A C10, straight-chain saturated fatty acid." [] synonym: "n-decylic acid" RELATED [ChemIDplus:] synonym: "Kaprinsaeure" RELATED [ChEBI:] synonym: "1-nonanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10:0" RELATED [ChEBI:] synonym: "CH3-[CH2]8-COOH" RELATED [IUPAC:] synonym: "caprinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dekansaeure" RELATED [ChEBI:] synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10:0" RELATED [ChEBI:] synonym: "n-decanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "decoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-decoic acid" RELATED [ChemIDplus:] synonym: "DECANOIC ACID" RELATED [PDBeChem:] synonym: "Decylic acid" RELATED [KEGG COMPOUND:] synonym: "Decanoic acid" RELATED [KEGG COMPOUND:] synonym: "n-Capric acid" RELATED [KEGG COMPOUND:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:334-48-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01010010 "LIPID MAPS instance" xref: ChEMBL:278597 "ChEMBL COMPOUND" xref: Beilstein:1754556 "Beilstein Registry Number" xref: Gmelin:69184 "Gmelin Registry Number" xref: CiteXplore:19168249 "PubMed citation" xref: CiteXplore:20661498 "PubMed citation" xref: ChemIDplus:334-48-5 "CAS Registry Number" xref: PDBeChem:DKA "PDBeChem" xref: KEGG COMPOUND:C01571 "KEGG COMPOUND" xref: KEGG COMPOUND:334-48-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:27689 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:41808 is_a: CHEBI:59554 [Term] id: CHEBI:17409 name: 10-hydroxycapric acid alt_id: CHEBI:702 alt_id: CHEBI:19113 def: "A 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects." [] synonym: "10-hydroxycapric acid" EXACT [ChEBI:] synonym: "10-OH-decanoic acid" RELATED [ChEBI:] synonym: "10-OH-capric acid" RELATED [ChEBI:] synonym: "10-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Hydroxydecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1705390 "Beilstein Registry Number" xref: CiteXplore:1839651 "PubMed citation" xref: MetaCyc:10-HYDROXYDECANOATE "MetaCyc" xref: CiteXplore:15134144 "PubMed citation" xref: NIST Chemistry WebBook:1679-53-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01050033 "LIPID MAPS instance" xref: CiteXplore:113393 "PubMed citation" xref: KEGG COMPOUND:C02774 "KEGG COMPOUND" xref: KEGG COMPOUND:1679-53-4 "CAS Registry Number" xref: ChemIDplus:1679-53-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:10615 relationship: is_conjugate_acid_of CHEBI:11305 is_a: CHEBI:59554 is_a: CHEBI:39418 [Term] id: CHEBI:37157 name: 3-oxodecanoic acid def: "A decanoic acid derivative carrying a 3-oxo substituent." [] synonym: "beta-oxodecanoic acid" RELATED [ChEBI:] synonym: "3-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-ketocapric acid" RELATED [ChEBI:] synonym: "3-oxocapric acid" RELATED [ChEBI:] synonym: "beta-ketodecanoic acid" RELATED [ChEBI:] synonym: "3-ketodecanoic acid" RELATED [ChEBI:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YXTHWTPUTHTODU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060028 "LIPID MAPS instance" xref: Beilstein:1769971 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:59644 [Term] id: CHEBI:37371 name: (S)-3-hydroxydecanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C10H20O3." [] synonym: "(3S)-3-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYSSBMZUBSBFJL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723418 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050246 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:35969 [Term] id: CHEBI:30805 name: lauric acid alt_id: CHEBI:23864 alt_id: CHEBI:41882 alt_id: CHEBI:4680 def: "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil." [] synonym: "Duodecylic acid" RELATED [DrugBank:] synonym: "ABL" RELATED [DrugBank:] synonym: "DAO" RELATED [DrugBank:] synonym: "Coconut oil fatty acids" RELATED [DrugBank:] synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-dodecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Vulvic acid" RELATED [DrugBank:] synonym: "CH3-[CH2]10-COOH" RELATED [IUPAC:] synonym: "Laurinsaeure" RELATED [ChEBI:] synonym: "1-undecanecarboxylic acid" RELATED [DrugBank:] synonym: "Laurostearic acid" RELATED [DrugBank:] synonym: "Undecane-1-carboxylic acid" RELATED [DrugBank:] synonym: "Dodecylic acid" RELATED [DrugBank:] synonym: "Laurinsaeure" RELATED [DrugBank:] synonym: "C12:0" RELATED [ChEBI:] synonym: "Duodecyclic acid" RELATED [DrugBank:] synonym: "dodecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12 fatty acid" RELATED [DrugBank:] synonym: "N-dodecanoic acid" RELATED [DrugBank:] synonym: "LAURIC ACID" EXACT [PDBeChem:] synonym: "Lauric acid" EXACT [KEGG COMPOUND:] synonym: "Dodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C12H24O2" RELATED FORMULA [ChEBI:] synonym: "C12H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01010012 "LIPID MAPS instance" xref: DrugBank:DB03017 "DrugBank" xref: NIST Chemistry WebBook:143-07-7 "CAS Registry Number" xref: CiteXplore:19387482 "PubMed citation" xref: ChemIDplus:143-07-7 "CAS Registry Number" xref: Gmelin:103520 "Gmelin Registry Number" xref: Beilstein:1099477 "Beilstein Registry Number" xref: ChEMBL:278621 "ChEMBL COMPOUND" xref: UM-BBD:c0566 "UM-BBD compID" xref: PDBeChem:DAO "PDBeChem" xref: KEGG COMPOUND:C02679 "KEGG COMPOUND" xref: KEGG COMPOUND:143-07-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28817 relationship: is_conjugate_acid_of CHEBI:18262 is_a: CHEBI:39418 is_a: CHEBI:59554 [Term] id: CHEBI:39567 name: 12-hydroxylauric acid alt_id: CHEBI:10616 alt_id: CHEBI:39557 def: "The 12-hydroxylated derivative of lauric acid." [] synonym: "omega-OH dodecanoic acid" RELATED [ChEBI:] synonym: "omega-hydroxy lauric acid" RELATED [ChEBI:] synonym: "omega-OH lauric acid" RELATED [ChEBI:] synonym: "omega-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "omega-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "12-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "12-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:] synonym: "C12H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7872779 "PubMed citation" xref: ChEMBL:185713 "ChEMBL COMPOUND" xref: ChemIDplus:505-95-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01050039 "LIPID MAPS instance" xref: Beilstein:1238370 "Beilstein Registry Number" xref: KEGG COMPOUND:505-95-3 "CAS Registry Number" xref: NIST Chemistry WebBook:505-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C08317 "KEGG COMPOUND" xref: PDBeChem:12H "PDBeChem" is_a: CHEBI:10615 is_a: CHEBI:59554 is_a: CHEBI:39418 relationship: has_functional_parent CHEBI:30805 relationship: is_conjugate_acid_of CHEBI:36204 [Term] id: CHEBI:18037 name: 3-oxolauric acid alt_id: CHEBI:20168 alt_id: CHEBI:1635 def: "A 3-oxo monocarboxylic acid that has formula C12H22O3." [] synonym: "3-oxododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxododecanoic acid" RELATED [ChEBI:] synonym: "3-Oxododecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C12H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060091 "LIPID MAPS instance" xref: KEGG COMPOUND:C02367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:29743 [Term] id: CHEBI:36206 name: 3-hydroxylauric acid def: "The 3-hydroxylated derivative of lauric acid. A medium-chain fatty acid associated with fatty acid metabolic disorders." [] synonym: "beta-hydroxylauric acid" RELATED [LIPID MAPS:] synonym: "beta-OH dodecanoic acid" RELATED [ChEBI:] synonym: "3-OH dodecanoic acid" RELATED [ChEBI:] synonym: "beta-OH lauric acid" RELATED [ChEBI:] synonym: "3-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "beta-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "3-OH lauric acid" RELATED [ChEBI:] synonym: "3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1774915 "Beilstein Registry Number" xref: ChemIDplus:1883-13-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01050037 "LIPID MAPS instance" xref: CiteXplore:11948802 "PubMed citation" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:35969 is_a: CHEBI:39418 is_a: CHEBI:59554 is_a: CHEBI:59845 [Term] id: CHEBI:43197 name: (R)-3-hydroxylauric acid alt_id: CHEBI:43191 alt_id: CHEBI:36209 def: "The (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis." [] synonym: "(R)-3-OH lauric acid" RELATED [ChEBI:] synonym: "(R)-beta-OH dodecanoic acid" RELATED [ChEBI:] synonym: "(R)-3-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(R)-3-OH dodecanoic acid" RELATED [ChEBI:] synonym: "(R)-beta-hydroxylauric acid" RELATED [ChEBI:] synonym: "(R)-beta-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(R)-beta-OH lauric aci" RELATED [ChEBI:] synonym: "(3R)-3-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:] synonym: "(3R)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050251 "LIPID MAPS instance" xref: PDBeChem:HXD "PDBeChem" xref: Beilstein:3603676 "Beilstein Registry Number" is_a: CHEBI:36206 relationship: is_enantiomer_of CHEBI:36210 [Term] id: CHEBI:36210 name: (S)-3-hydroxylauric acid def: "The (S)-enantiomer of 3-hydroxylauric acid." [] synonym: "(S)-beta-OH dodecanoic acid" RELATED [ChEBI:] synonym: "(S)-beta-hydroxylauric acid" RELATED [ChEBI:] synonym: "(S)-beta-OH lauric acid" RELATED [ChEBI:] synonym: "(S)-3-OH lauric acid" RELATED [ChEBI:] synonym: "(S)-beta-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(S)-3-OH dodecanoic acid" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5802385 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050252 "LIPID MAPS instance" is_a: CHEBI:36206 relationship: is_enantiomer_of CHEBI:43197 [Term] id: CHEBI:36211 name: 2-hydroxylauric acid def: "A monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains." [] synonym: "2-hydroxylauric acid" EXACT [NIST Chemistry WebBook:] synonym: "alpha-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1323018 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2984-55-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01050036 "LIPID MAPS instance" xref: ChemIDplus:2984-55-6 "CAS Registry Number" xref: CiteXplore:16396109 "PubMed citation" xref: Beilstein:1724284 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:49302 is_a: CHEBI:10283 [Term] id: CHEBI:36212 name: (R)-2-hydroxylauric acid def: "The (R)-enantiomer of 2-hydroxylauric acid." [] synonym: "(2R)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxydodecoic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxydoduodecylic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxydodecylic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxylaurostearic acid" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724285 "Beilstein Registry Number" is_a: CHEBI:36211 relationship: is_enantiomer_of CHEBI:36213 [Term] id: CHEBI:36213 name: (S)-2-hydroxylauric acid def: "The (S)-enantiomer of 2-hydroxylauric acid." [] synonym: "(S)-2-hydroxydoduodecylic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxylaurostearic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxydodecoic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxydodecylic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-NSHDSACASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36211 relationship: is_enantiomer_of CHEBI:36212 [Term] id: CHEBI:36214 name: 4-hydroxylauric acid def: "A hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4." [] synonym: "4-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "4-hydroxy-dodecanoic acid" RELATED [ChEBI:] synonym: "gamma-Oxy-laurinsaeure" RELATED [ChEBI:] synonym: "4-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "3-Oxy-undecan-carbonsaeure-(1)" RELATED [ChEBI:] synonym: "4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-dodecansaeure" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050038 "LIPID MAPS instance" xref: ChEMBL:808634 "ChEMBL COMPOUND" xref: Reaxys:1774629 "Reaxys Registry Number" xref: CiteXplore:20708940 "PubMed citation" xref: Beilstein:1774629 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:35970 is_a: CHEBI:59554 is_a: CHEBI:24654 is_a: CHEBI:59202 [Term] id: CHEBI:36215 name: (S)-4-hydroxylauric acid def: "An optically active form of 4-hydroxylauric acid having (S)-configuration." [] synonym: "(4S)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-4-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(S)-(+)-4-hydroxylauric acid" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5731726 "Beilstein Registry Number" xref: Reaxys:5731726 "Reaxys Registry Number" xref: CiteXplore:20708940 "PubMed citation" xref: ChEMBL:808636 "ChEMBL COMPOUND" is_a: CHEBI:36214 relationship: is_enantiomer_of CHEBI:36216 [Term] id: CHEBI:36216 name: (R)-4-hydroxylauric acid def: "An optically active form of 4-hydroxylauric acid having (R)-configuration." [] synonym: "(R)-(+)-4-hydroxydodecanoic acid" RELATED [ChEBI:] synonym: "(4R)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-4-hydroxylauric acid" RELATED [ChEBI:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4970951 "Beilstein Registry Number" xref: ChEMBL:808635 "ChEMBL COMPOUND" xref: Reaxys:4970951 "Reaxys Registry Number" xref: CiteXplore:20708940 "PubMed citation" is_a: CHEBI:36214 relationship: is_enantiomer_of CHEBI:36215 [Term] id: CHEBI:49519 name: 12-bromododecanoic acid alt_id: CHEBI:30806 alt_id: CHEBI:49518 def: "A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position." [] synonym: "12-Brom-dodecansaeure" RELATED [ChEBI:] synonym: "12-bromo-1-dodecanoic acid" RELATED [ChEBI:] synonym: "12-Br 12:0" RELATED [ChEBI:] synonym: "C12-Br 12:0" RELATED [ChEBI:] synonym: "12-bromolauric acid" RELATED [ChEBI:] synonym: "12-bromododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23BrO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YYKBWYBUCFHYPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01090007 "LIPID MAPS instance" xref: Reaxys:1771588 "Reaxys Registry Number" xref: CiteXplore:15849199 "PubMed citation" xref: CiteXplore:9827560 "PubMed citation" xref: Beilstein:1771588 "Beilstein Registry Number" xref: Gmelin:1530040 "Gmelin Registry Number" xref: ChemIDplus:73367-80-3 "CAS Registry Number" xref: PDBeChem:BRC "PDBeChem" is_a: CHEBI:61709 relationship: has_functional_parent CHEBI:30805 [Term] id: CHEBI:32368 name: undecanoic acid def: "A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series." [] synonym: "n-undecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Undekansaeure" RELATED [ChEBI:] synonym: "CH3-[CH2]9-COOH" RELATED [IUPAC:] synonym: "UDA" RELATED [ChEBI:] synonym: "undecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "undecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "undecoic acid" RELATED [ChEBI:] synonym: "1-decanecarboxylic acid" RELATED [ChEBI:] synonym: "n-undecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-undecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "hendecanoic acid" RELATED [ChEBI:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18516670 "PubMed citation" xref: CiteXplore:16332663 "PubMed citation" xref: Beilstein:1759287 "Beilstein Registry Number" xref: Gmelin:102992 "Gmelin Registry Number" xref: KEGG COMPOUND:C17715 "KEGG COMPOUND" xref: ChemIDplus:112-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-37-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01010011 "LIPID MAPS instance" xref: ChEMBL:278483 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:32369 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:46342 is_a: CHEBI:59554 [Term] id: CHEBI:10580 name: gamma-undecanolactone is_a: CHEBI:22950 relationship: has_functional_parent CHEBI:32368 relationship: has_parent_hydride CHEBI:46342 is_a: CHEBI:39418 is_a: CHEBI:59554 [Term] id: CHEBI:36003 name: decenoic acid def: "Any C10 monounsaturated fatty acid having a double bond in the carbon backbone." [] synonym: "C10:1" RELATED [ChEBI:] synonym: "10:1" RELATED [ChEBI:] synonym: "decenoic acids" RELATED [ChEBI:] synonym: "decenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:4300983 "PubMed citation" xref: CiteXplore:16377902 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:59554 is_a: CHEBI:59202 [Term] id: CHEBI:32380 name: cis-4-decenoic acid def: "A decenoic acid having a cis- double bond at position 4." [] synonym: "cis-obtusilic acid" RELATED [ChEBI:] synonym: "4-decenoic acid" RELATED [ChemIDplus:] synonym: "Z-4-decenoic acid" RELATED [ChEBI:] synonym: "dec-4c-enoic acid" RELATED [ChEBI:] synonym: "(4Z)-dec-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10:1 (n-6)" RELATED [ChEBI:] synonym: "(Z)-4-decenoic acid" RELATED [ChemIDplus:] synonym: "cis-Decen-4-saeure" RELATED [ChEBI:] synonym: "10:1 (n-6)" RELATED [ChEBI:] synonym: "cis-Delta(4)-decenoic acid" RELATED [ChEBI:] synonym: "Dec-4c-ensaeure" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZKQTCECFWKBN-SREVYHEPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11486898 "PubMed citation" xref: Beilstein:1722691 "Beilstein Registry Number" xref: Reaxys:1722691 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030199 "LIPID MAPS instance" xref: ChemIDplus:505-90-8 "CAS Registry Number" is_a: CHEBI:36003 relationship: is_conjugate_acid_of CHEBI:33161 [Term] id: CHEBI:32381 name: caproleic acid def: "A decenoic acid having the double bond at position 9." [] synonym: "Delta(9)-decenoic acid" RELATED [ChEBI:] synonym: "9-decenoic acid" RELATED [ChemIDplus:] synonym: "dec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1756396 "Beilstein Registry Number" xref: CiteXplore:17582140 "PubMed citation" xref: CiteXplore:4300983 "PubMed citation" xref: ChemIDplus:14436-32-9 "CAS Registry Number" xref: Reaxys:1756396 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030033 "LIPID MAPS instance" is_a: CHEBI:36003 relationship: is_conjugate_acid_of CHEBI:33163 [Term] id: CHEBI:50465 name: 2-decenoic acid def: "A decenoic acid having its double bond in position 2." [] synonym: "C10:1" RELATED [ChEBI:] synonym: "1-nonenylcarboxylic acid" RELATED [ChEBI:] synonym: "Dec-2-en-saeure" RELATED [ChEBI:] synonym: "10:1" RELATED [ChEBI:] synonym: "dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Decensaeure" RELATED [ChEBI:] synonym: "2-decenoic acids" RELATED [ChEBI:] synonym: "dec-2-enoic acids" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3913-85-7 "CAS Registry Number" xref: Beilstein:1754370 "Beilstein Registry Number" xref: Reaxys:1754370 "Reaxys Registry Number" is_a: CHEBI:36003 [Term] id: CHEBI:50466 name: cis-2-decenoic acid def: "A 2-decenoic acid having its double bond in the cis configuration." [] synonym: "(2Z)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-dec-2-enoic acid" RELATED [ChEBI:] synonym: "(Z)-2-decenoic acid" RELATED [ChEBI:] synonym: "(Z)-dec-2-enoic acid" RELATED [ChEBI:] synonym: "(Z)-2-Decensaeure" RELATED [ChEBI:] synonym: "C10:1, n-8 cis" RELATED [ChEBI:] synonym: "10:1, n-8 cis" RELATED [ChEBI:] synonym: "2-cis-decenoic acid" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19074399 "PubMed citation" xref: Beilstein:1721990 "Beilstein Registry Number" xref: Reaxys:1721990 "Reaxys Registry Number" is_a: CHEBI:50465 [Term] id: CHEBI:50467 name: trans-2-decenoic acid def: "A 2-decenoic acid having its double bond in the trans configuration." [] synonym: "2-trans-decenoic acid" RELATED [ChEBI:] synonym: "trans-dec-2-enoic acid" RELATED [ChEBI:] synonym: "(2E)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10:1, n-8 trans" RELATED [ChEBI:] synonym: "10:1, n-8 trans" RELATED [ChEBI:] synonym: "(2E)-decenoic acid" RELATED [ChEBI:] synonym: "(E)-2-decenoic acid" RELATED [ChEBI:] synonym: "(E)-2-Decensaeure" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-CMDGGOBGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721991 "Beilstein Registry Number" xref: Reaxys:1721991 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030029 "LIPID MAPS instance" is_a: CHEBI:50465 [Term] id: CHEBI:61200 name: 3-decenoic acid def: "A decenoic acid having its double bond in the 3-position." [] synonym: "3-decenoic acids" RELATED [ChEBI:] synonym: "dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10:1, n-7" RELATED [ChEBI:] synonym: "dec-3-enoic acids" RELATED [ChEBI:] synonym: "3-Decensaeure" RELATED [ChEBI:] synonym: "10:1, n-7" RELATED [ChEBI:] synonym: "Dec-3-ensaeure" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC)=C([H])CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPVUNKGURQKKKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:18891630 "Reaxys Registry Number" xref: ChemIDplus:15469-77-9 "CAS Registry Number" is_a: CHEBI:36003 [Term] id: CHEBI:37809 name: trans-dec-3-enoic acid def: "A decenoic acid having a trans- double bond at position 3." [] synonym: "(3E)-dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3-decenoic acid" RELATED [ChEBI:] synonym: "dec-3t-enoic acid" RELATED [ChEBI:] synonym: "10:1 (n-7)" RELATED [ChEBI:] synonym: "trans-Decen-3-saeure" RELATED [ChEBI:] synonym: "Dec-3t-ensaeure" RELATED [ChEBI:] synonym: "C10:1 (n-7)" RELATED [ChEBI:] synonym: "(E)-3-Decenoic acid" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=CPVUNKGURQKKKX-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722688 "Reaxys Registry Number" xref: ChemIDplus:53678-20-9 "CAS Registry Number" xref: Beilstein:1722688 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030030 "LIPID MAPS instance" is_a: CHEBI:61200 [Term] id: CHEBI:36151 name: heptenoic acid def: "A C7, medium-chain fatty acid carrying a double bond at any position along the main chain." [] synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "heptenoic acids" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25377-46-2 "CAS Registry Number" is_a: CHEBI:25413 is_a: CHEBI:59554 [Term] id: CHEBI:36152 name: 2-heptenoic acid def: "A heptenoic acid with the double bond at position 2." [] synonym: "Hept-2-ensaeure" RELATED [ChEBI:] synonym: "(1-hexenyl)carboxylic acid" RELATED [ChEBI:] synonym: "7:1, n-5" RELATED [NIST Chemistry WebBook:] synonym: "alpha-heptenoic acid" RELATED [LIPID MAPS:] synonym: "hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Hexylen-alpha-carbonsaeure" RELATED [ChEBI:] synonym: "2-heptenoic acids" RELATED [ChEBI:] synonym: "hept-2-enoic acids" RELATED [ChEBI:] synonym: "C7:1, n-5" RELATED [ChEBI:] synonym: "3-(n-butyl)acrylic acid" RELATED [ChEBI:] synonym: "alpha.beta-Heptensaeure" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance" xref: NIST Chemistry WebBook:18999-28-5 "CAS Registry Number" xref: Reaxys:1745121 "Reaxys Registry Number" xref: ChemIDplus:18999-28-5 "CAS Registry Number" is_a: CHEBI:36151 [Term] id: CHEBI:36153 name: 2,6-dimethyl-5-methylenehept-2-enoic acid def: "A monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5." [] synonym: "2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(=C)C(C)C)=C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HZNKOKJSWBRPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36152 is_a: CHEBI:25384 [Term] id: CHEBI:23285 name: cis-2,6-dimethyl-5-methylenehept-2-enoic acid def: "A 2,6-dimethyl-5-methylenehept-2-enoic acid having Z-configuration." [] synonym: "(2Z)-2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=C)C\\C=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=HZNKOKJSWBRPRJ-TWGQIWQCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11944 "KEGG COMPOUND" xref: KEGG COMPOUND:65860-56-2 "CAS Registry Number" is_a: CHEBI:36153 [Term] id: CHEBI:27050 name: trans-2,6-dimethyl-5-methylenehept-2-enoic acid def: "A 2,6-dimethyl-5-methylenehept-2-enoic acid having E-configuration." [] synonym: "(2E)-2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=C)C\\C=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=HZNKOKJSWBRPRJ-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11943 "KEGG COMPOUND" xref: KEGG COMPOUND:65860-54-0 "CAS Registry Number" is_a: CHEBI:36153 [Term] id: CHEBI:38364 name: trans-2-heptenoic acid def: "A 2-heptenoic acid having the trans configuration." [] synonym: "(E)-2-heptenoic acid" RELATED [ChEBI:] synonym: "C7:1, n-5 trans" RELATED [ChEBI:] synonym: "7:1, n-5 trans" RELATED [ChEBI:] synonym: "(2E)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-hept-2-enoic acid" RELATED [ChEBI:] synonym: "(E)-hept-2-enoic acid" RELATED [ChemIDplus:] synonym: "Hept-2t-ensaeure" RELATED [ChEBI:] synonym: "trans-Hept-2-ensaeure" RELATED [ChEBI:] synonym: "trans-acide heptene-2-oique" RELATED [ChEBI:] synonym: "hept-2t-enoic acid" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720909 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance" xref: ChemIDplus:10352-88-2 "CAS Registry Number" is_a: CHEBI:36152 [Term] id: CHEBI:34329 name: (2Z)-3-bromohept-2-enoic acid def: "A hept-2-enoic acid carrying a bromo- substituent at C-3." [] synonym: "3-Bromo-2Z-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "(2Z)-3-Bromoheptenoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Bromo-2Z-heptenoate" RELATED [KEGG COMPOUND:] synonym: "(2Z)-3-bromohept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C(Br)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWQSWMXYEPWSRT-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13793 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01090001 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:38364 is_a: CHEBI:37143 is_a: CHEBI:25413 is_a: CHEBI:60692 is_a: CHEBI:36152 [Term] id: CHEBI:38365 name: cis-2-heptenoic acid def: "A 2-heptenoic acid having the cis configuration." [] synonym: "cis-hept-2-enoic acid" RELATED [ChEBI:] synonym: "(2Z)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hept-2c-ensaeure" RELATED [ChEBI:] synonym: "cis-Hept-2-ensaeure" RELATED [ChEBI:] synonym: "hept-2c-enoic acid" RELATED [ChEBI:] synonym: "(Z)-2-heptenoic acid" RELATED [ChEBI:] synonym: "(Z)-hept-2-enoic acid" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720908 "Reaxys Registry Number" is_a: CHEBI:36152 [Term] id: CHEBI:38363 name: hept-6-enoic acid def: "A heptenoic acid with the double bond at position 6." [] synonym: "hept-6-enoic acids" RELATED [ChEBI:] synonym: "6-heptenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-heptenoic acid" RELATED [LIPID MAPS:] synonym: "6-heptenoic acids" RELATED [ChEBI:] synonym: "epsilon-heptenoic acids" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWNJOXUVHRXHSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1119-60-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1119-60-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01030016 "LIPID MAPS instance" is_a: CHEBI:36151 [Term] id: CHEBI:50452 name: 6-hydroxy-3-isopropenylheptanoic acid def: "A branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position." [] synonym: "6-hydroxy-3-(1-methylethenyl)enanthic acid" RELATED [ChEBI:] synonym: "6-hydroxy-3-(1-methylethenyl)heptanoic acid" RELATED [IUPAC:] synonym: "6-hydroxy-3-isopropenylenanthic acid" RELATED [ChEBI:] synonym: "6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC(CC(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050371 "LIPID MAPS instance" is_a: CHEBI:24654 is_a: CHEBI:59554 is_a: CHEBI:35819 relationship: is_conjugate_acid_of CHEBI:64224 [Term] id: CHEBI:64247 name: (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid def: "An optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3R,6R)-configuration." [] synonym: "(3R,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50452 relationship: is_conjugate_acid_of CHEBI:64225 [Term] id: CHEBI:64249 name: (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid def: "An optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3S,6R)-configuration." [] synonym: "(3S,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50452 relationship: is_conjugate_acid_of CHEBI:64226 [Term] id: CHEBI:52046 name: 7-methyl-3-oxooct-6-enoic acid def: "A monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position." [] synonym: "7-Methyl-3-oxooct-6-ensaeure" RELATED [ChEBI:] synonym: "7-Methyl-3-oxo-oct-6-ensaeure" RELATED [ChEBI:] synonym: "7-methyl-3-oxo-6-octenoic acid" RELATED [ChEBI:] synonym: "7-methyl-3-oxooct-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LWAVSMHUXDEREV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1768618 "Reaxys Registry Number" xref: Beilstein:1768618 "Beilstein Registry Number" is_a: CHEBI:47881 is_a: CHEBI:35819 is_a: CHEBI:59644 is_a: CHEBI:59554 is_a: CHEBI:25413 [Term] id: CHEBI:23867 name: dodecenoic acid def: "A C12, straight-chain fatty acid carrying a double bond at any position." [] synonym: "dodecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "lauroleic acid" RELATED [ChEBI:] synonym: "Dodecensaeure" RELATED [ChEBI:] synonym: "C12:1" RELATED [ChEBI:] synonym: "12:1" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1289-45-8 "CAS Registry Number" xref: CiteXplore:4955727 "PubMed citation" xref: CiteXplore:18565910 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:59202 is_a: CHEBI:59554 [Term] id: CHEBI:38371 name: 2-dodecenoic acid def: "A dodecenoic acid having its double bond at position 2." [] synonym: "2-Dodecensaeure" RELATED [ChEBI:] synonym: "Dodec-2-ensaeure" RELATED [ChEBI:] synonym: "2-dodecenoic acids" RELATED [ChEBI:] synonym: "dodec-2-enoic acids" RELATED [ChEBI:] synonym: "12:1" RELATED [NIST Chemistry WebBook:] synonym: "dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12:1" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4412-16-2 "CAS Registry Number" xref: ChemIDplus:4412-16-2 "CAS Registry Number" is_a: CHEBI:23867 [Term] id: CHEBI:37162 name: trans-2-dodecenoic acid def: "The trans isomer of 2-dodecenoic acid." [] synonym: "12:1, n-10 trans" RELATED [ChEBI:] synonym: "C12:1, n-10 trans" RELATED [ChEBI:] synonym: "(E)-2-dodecenoic acid" RELATED [ChEBI:] synonym: "Dodecen-(2t)-saeure" RELATED [ChEBI:] synonym: "2t-Dodecensaeure" RELATED [ChEBI:] synonym: "trans-2-lauroleic acid" RELATED [ChEBI:] synonym: "trans-dodec-2-enoic acid" RELATED [ChEBI:] synonym: "2-lauroleic acid" RELATED [LIPID MAPS:] synonym: "(2E)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-ZHACJKMWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3943313 "PubMed citation" xref: LIPID MAPS:LMFA01030037 "LIPID MAPS instance" xref: Beilstein:1722819 "Beilstein Registry Number" xref: Reaxys:1722819 "Reaxys Registry Number" is_a: CHEBI:38371 [Term] id: CHEBI:38372 name: cis-2-dodecenoic acid def: "The cis isomer of 2-dodecenoic acid." [] synonym: "C12:1, n-10 cis" RELATED [ChEBI:] synonym: "BDSF" RELATED [ChEBI:] synonym: "2c-Dodecensaeure" RELATED [ChEBI:] synonym: "(2Z)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Burkholderia diffusible signal factor" RELATED [ChEBI:] synonym: "cis-Dodec-2-ensaeure" RELATED [ChEBI:] synonym: "12:1, n-10 cis" RELATED [ChEBI:] synonym: "cis-2-lauroleic acid" RELATED [ChEBI:] synonym: "(Z)-2-dodecenoic acid" RELATED [ChEBI:] synonym: "cis-dodec-2-enoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-KHPPLWFESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19482924 "PubMed citation" xref: Reaxys:1722818 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030224 "LIPID MAPS instance" xref: CiteXplore:20624216 "PubMed citation" is_a: CHEBI:38371 [Term] id: CHEBI:38373 name: 3-dodecenoic acid def: "A dodecenoic acid having its double bond at position 3." [] synonym: "C12:1, n-9" RELATED [ChEBI:] synonym: "Dodecen-(3)-saeure" RELATED [ChEBI:] synonym: "3-dodecenoic acids" RELATED [ChEBI:] synonym: "3-Dodecensaeure" RELATED [ChEBI:] synonym: "12:1, n-9" RELATED [ChEBI:] synonym: "dodec-3-enoic acids" RELATED [ChEBI:] synonym: "dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1860342 "Reaxys Registry Number" is_a: CHEBI:23867 [Term] id: CHEBI:37207 name: cis-3-dodecenoic acid def: "The cis-isomer of 3-dodecenoic acid" [] synonym: "Dodecen-(3)-saeure" RELATED [ChEBI:] synonym: "(Z)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "C12:1, n-9 cis" RELATED [ChEBI:] synonym: "cis-dodec-3-enoic acid" RELATED [ChEBI:] synonym: "(3Z)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12:1, n-9 cis" RELATED [ChEBI:] synonym: "(Z)-dodec-3-enoic acid" RELATED [ChEBI:] synonym: "3-cis-Dodecen-carbonsaeure" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3943313 "PubMed citation" xref: Reaxys:2325564 "Reaxys Registry Number" xref: Beilstein:2325564 "Beilstein Registry Number" is_a: CHEBI:38373 [Term] id: CHEBI:38374 name: trans-3-dodecenoic acid def: "The trans-isomer of 3-dodecenoic acid." [] synonym: "(E)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "(E)-dodec-3-enoic acid" RELATED [ChEBI:] synonym: "(3E)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12:1, n-9 trans" RELATED [ChEBI:] synonym: "C12:1, n-9 trans" RELATED [ChEBI:] synonym: "trans-Dodecen-(3)-saeure" RELATED [ChEBI:] synonym: "trans-dodec-3-enoic acid" RELATED [ChEBI:] synonym: "3-trans-Dodecen-carbonsaeure" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38373 [Term] id: CHEBI:38375 name: 9-dodecenoic acid def: "A dodecenoic acid having its double bond in the 9-position." [] synonym: "dodec-9-enoic acid" RELATED [ChEBI:] synonym: "9-lauroleic acid" RELATED [LIPID MAPS:] synonym: "Dodec-9-ensaeure" RELATED [ChEBI:] synonym: "C12:1, n-3" RELATED [ChEBI:] synonym: "12:1, n-3" RELATED [ChEBI:] synonym: "dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Dodecensaeure" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4300983 "PubMed citation" xref: ChemIDplus:2382-40-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:38376 name: trans-dodec-9-enoic acid def: "A 9-dodecenoic acid having trans-configuration." [] synonym: "(E)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "trans-Dodecensaeure" RELATED [ChEBI:] synonym: "9t-Dodecensaeure" RELATED [ChEBI:] synonym: "trans-dodec-9-enoic acid" EXACT [ChEBI:] synonym: "(9E)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dodec-9t-ensaeure" RELATED [ChEBI:] synonym: "(E)-dodec-9-enoic acid" RELATED [ChEBI:] synonym: "C12:1, n-1 trans" RELATED [ChEBI:] synonym: "12:1, n-1 trans" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1767580 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance" is_a: CHEBI:38375 [Term] id: CHEBI:38377 name: cis-9-dodecenoic acid def: "A 9-dodecenoic acid having cis-configuration." [] synonym: "dodec-9c-enoic acid" RELATED [ChEBI:] synonym: "(Z)-dodec-9-enoic acid" RELATED [ChEBI:] synonym: "cis-dodec-9-enoic acid" RELATED [ChEBI:] synonym: "12:1, n-3 cis" RELATED [ChEBI:] synonym: "(9Z)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "lauroleic acid" RELATED [EuroFIR:] synonym: "9Z-Dodecensaeure" RELATED [ChEBI:] synonym: "C12:1, n-3 cis" RELATED [ChEBI:] synonym: "9Z-dodecenoic acid" RELATED [ChEBI:] synonym: "(Z)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "Dodec-9c-ensaeure" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030229 "LIPID MAPS instance" xref: Reaxys:1933804 "Reaxys Registry Number" is_a: CHEBI:38375 [Term] id: CHEBI:19143 name: 12-oxo-cis-dodec-9-enoic acid def: "A C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids." [] synonym: "(9Z)-12-oxododec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-9Z-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHXTOVLSZRTHJ-ALCCZGGFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2964596 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060167 "LIPID MAPS instance" xref: CiteXplore:16668490 "PubMed citation" relationship: has_functional_parent CHEBI:38377 is_a: CHEBI:59644 [Term] id: CHEBI:38379 name: 10-dodecenoic acid def: "A dodecenoic acid having its double bond at position 10." [] synonym: "10-lauroleic acids" RELATED [ChEBI:] synonym: "12:1, n-2" RELATED [ChEBI:] synonym: "10-dodecenoic acids" RELATED [ChEBI:] synonym: "dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-dodecenoic acid" EXACT [LIPID MAPS:] synonym: "dodec-10-enoic acids" RELATED [ChEBI:] synonym: "10-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12:1, n-2" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8483841 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:38378 name: trans-10-dodecenoic acid def: "The trans isomer of 10-dodecenoic acid." [] synonym: "C12:1, n-2 trans" RELATED [ChEBI:] synonym: "10t-lauroleic acid" RELATED [ChEBI:] synonym: "Dodec-10t-ensaeure" RELATED [ChEBI:] synonym: "12:1, n-2 trans" RELATED [ChEBI:] synonym: "trans-dodec-10-enoic acid" RELATED [ChEBI:] synonym: "10E-Dodecensaeure" RELATED [ChEBI:] synonym: "dodec-10t-enoic acid" RELATED [ChEBI:] synonym: "(E)-10-Dodecensaeure" RELATED [ChEBI:] synonym: "(10E)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "10E-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1767159 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance" is_a: CHEBI:38379 [Term] id: CHEBI:19144 name: 12-oxo-trans-10-dodecenoic acid def: "A monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group." [] synonym: "12-oxo-10t-C12:1" RELATED [ChEBI:] synonym: "Delta(10)-ODA" RELATED [ChemIDplus:] synonym: "traumatin" RELATED [ChemIDplus:] synonym: "12-oxo-trans-dodec-10-enoic acid" RELATED [ChEBI:] synonym: "12-oxo-10t-12:1" RELATED [ChEBI:] synonym: "(E)-12-oxododec-10-enoic acid" RELATED [ChEBI:] synonym: "12-Oxo-dodec-10t-ensaeure" RELATED [ChEBI:] synonym: "(10E)-12-oxododec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-dodec-10t-enoic acid" RELATED [ChEBI:] synonym: "12-oxo-(E)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "12-oxo-10E-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65410-38-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01060093 "LIPID MAPS instance" xref: Reaxys:1707657 "Reaxys Registry Number" xref: CiteXplore:16660762 "PubMed citation" xref: Beilstein:1707657 "Beilstein Registry Number" relationship: has_role CHEBI:26158 relationship: has_functional_parent CHEBI:38378 is_a: CHEBI:59554 is_a: CHEBI:59202 is_a: CHEBI:25413 is_a: CHEBI:59644 [Term] id: CHEBI:38380 name: cis-10-dodecenoic acid def: "The cis-isomer of 10-dodecenoic acid." [] synonym: "C12:1, n-2 cis" RELATED [ChEBI:] synonym: "(Z)-10-Dodecensaeure" RELATED [ChEBI:] synonym: "10Z-Dodecensaeure" RELATED [ChEBI:] synonym: "Dodec-10c-ensaeure" RELATED [ChEBI:] synonym: "(Z)-dodec-10-enoic acid" RELATED [ChEBI:] synonym: "10c-lauroleic acid" RELATED [ChEBI:] synonym: "cis-dodec-10-enoic acid" RELATED [ChEBI:] synonym: "12:1, n-2 cis" RELATED [ChEBI:] synonym: "10Z-dodecenoic acid" RELATED [ChEBI:] synonym: "(Z)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "dodec-10c-enoic acid" RELATED [ChEBI:] synonym: "(10Z)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030223 "LIPID MAPS instance" xref: Reaxys:2434211 "Reaxys Registry Number" is_a: CHEBI:38379 [Term] id: CHEBI:38381 name: dodec-11-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "11-dodecenoic acid" RELATED [ChemIDplus:] synonym: "11-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GZZPOFFXKUVNSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65423-25-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030043 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:39448 name: undecenoic acid def: "A C11, straight-chain fatty acid carrying a C=C double bond at any position." [] synonym: "Undecylensaeuren" RELATED [ChEBI:] synonym: "undecylenic acid" RELATED [ChEBI:] synonym: "undecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "undecenoic acids" RELATED [ChEBI:] synonym: "Undecylensaeure" RELATED [ChEBI:] synonym: "undecylenic acids" RELATED [ChEBI:] synonym: "C11:1" RELATED [ChEBI:] synonym: "11:1" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1333-28-4 "CAS Registry Number" is_a: CHEBI:25413 is_a: CHEBI:59202 is_a: CHEBI:59554 [Term] id: CHEBI:35045 name: 10-undecenoic acid def: "An undecenoic acid having its double bond in the 10-position." [] synonym: "Undecen-10-saeure" RELATED [ChEBI:] synonym: "undec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide 10-undecylique" RELATED [ChEBI:] synonym: "10-Undecensaeure" RELATED [ChEBI:] synonym: "omega-hendecenoic acid" RELATED [ChemIDplus:] synonym: "10-hendecenoic acid" RELATED [ChemIDplus:] synonym: "10-undecenoic acid" EXACT [NIST Chemistry WebBook:] synonym: "10-undecylenic acid" RELATED [NIST Chemistry WebBook:] synonym: "undecen-10-acid-1" RELATED [NIST Chemistry WebBook:] synonym: "acide 10-undecanoique" RELATED [IUPAC:] synonym: "omega-undecenoic acid" RELATED [ChemIDplus:] synonym: "undecelinic acid" RELATED [ChEBI:] synonym: "acido 10-undecenoico" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13910 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030036 "LIPID MAPS instance" xref: Gmelin:408390 "Gmelin Registry Number" xref: CiteXplore:19650106 "PubMed citation" xref: ChemIDplus:1762631 "Beilstein Registry Number" xref: ChEMBL:811972 "ChEMBL COMPOUND" xref: ChemIDplus:112-38-9 "CAS Registry Number" xref: KEGG COMPOUND:112-38-9 "CAS Registry Number" xref: NIST Chemistry WebBook:112-38-9 "CAS Registry Number" xref: Reaxys:1762631 "Reaxys Registry Number" relationship: has_role CHEBI:24127 is_a: CHEBI:39448 [Term] id: CHEBI:39449 name: 2-undecenoic acid def: "An undecenoic acid having its double bond in the 2-position." [] synonym: "2-Undecensaeure" RELATED [ChEBI:] synonym: "11:1, n-9" RELATED [ChEBI:] synonym: "acido 2-undecenoico" RELATED [ChEBI:] synonym: "2-undecenoic acid" EXACT [ChemIDplus:] synonym: "2-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "2-undecenoic acids" RELATED [ChEBI:] synonym: "undec-2-enoic acids" RELATED [ChEBI:] synonym: "2-hendecenoic acids" RELATED [ChEBI:] synonym: "Undecen-2-saeure" RELATED [ChEBI:] synonym: "Undec-2-ensaeure" RELATED [ChEBI:] synonym: "C11:1, n-9" RELATED [ChEBI:] synonym: "acide 2-undecenoique" RELATED [ChEBI:] synonym: "2-Undecensaeuren" RELATED [ChEBI:] synonym: "undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4189-02-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance" xref: Reaxys:1759751 "Reaxys Registry Number" xref: Beilstein:1759751 "Beilstein Registry Number" is_a: CHEBI:39448 [Term] id: CHEBI:39450 name: trans-undec-2-enoic acid def: "A 2-undecenoic acid that has formula C11H20O2." [] synonym: "(2E)-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722519 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance" xref: NIST Chemistry WebBook:15790-94-0 "CAS Registry Number" is_a: CHEBI:39449 [Term] id: CHEBI:39451 name: cis-undec-2-enoic acid def: "A 2-undecenoic acid that has formula C11H20O2." [] synonym: "(2Z)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722518 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030217 "LIPID MAPS instance" is_a: CHEBI:39449 [Term] id: CHEBI:39453 name: 9-undecenoic acid def: "An undecenoic acid having its double bond in the 9-position." [] synonym: "Undecen-9-saeure" RELATED [ChEBI:] synonym: "undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11:1, n-2" RELATED [ChEBI:] synonym: "Undec-9-ensaeure" RELATED [ChEBI:] synonym: "9-Undecensaeure" RELATED [ChEBI:] synonym: "9-undecenoic acids" RELATED [LIPID MAPS:] synonym: "9-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "11:1, n-2" RELATED [ChEBI:] synonym: "undec-9-enoic acids" RELATED [ChEBI:] synonym: "acide 9-undecenoique" RELATED [ChEBI:] synonym: "acido 9-undecenoico" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance" xref: Reaxys:1723194 "Reaxys Registry Number" xref: Beilstein:1723194 "Beilstein Registry Number" is_a: CHEBI:39448 [Term] id: CHEBI:39452 name: trans-9-undecenoic acid def: "The trans-isomer of 9-undecenoic acid." [] synonym: "(E)-9-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11:1, n-2 trans" RELATED [ChEBI:] synonym: "Undec-9t-ensaeure" RELATED [ChEBI:] synonym: "(E)-undec-9-enoic acid" RELATED [ChEBI:] synonym: "(9E)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Delta(9)-Undecylensaeure" RELATED [ChEBI:] synonym: "trans-undec-9-enoic acid" RELATED [ChEBI:] synonym: "trans-Delta(9)-Undecensaeure" RELATED [ChEBI:] synonym: "trans-9-undecenoic acid" EXACT [ChEBI:] synonym: "undec-9t-enoic acid" RELATED [ChEBI:] synonym: "11:1, n-2 trans" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:37973-84-5 "CAS Registry Number" xref: ChemIDplus:37973-84-5 "CAS Registry Number" xref: Beilstein:1723196 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance" xref: Reaxys:1723196 "Reaxys Registry Number" is_a: CHEBI:39453 [Term] id: CHEBI:39454 name: cis-9-undecenoic acid def: "The cis-isomer of 9-undecenoic acid." [] synonym: "11:1, n-2 cis" RELATED [ChEBI:] synonym: "cis-Delta(9)-Undecylensaeure" RELATED [ChEBI:] synonym: "cis-Delta(9)-Undecensaeure" RELATED [ChEBI:] synonym: "(Z)-undec-9-enoic acid" RELATED [ChEBI:] synonym: "undec-9c-enoic acid" RELATED [ChEBI:] synonym: "(Z)-9-undecenoic acid" RELATED [ChEBI:] synonym: "cis-undec-9-enoic acid" RELATED [ChEBI:] synonym: "C11:1, n-2 cis" RELATED [ChEBI:] synonym: "(9Z)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Undec-9c-ensaeure" RELATED [ChEBI:] synonym: "cis-9-undecenoic acid" EXACT [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723195 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030221 "LIPID MAPS instance" xref: Reaxys:1723195 "Reaxys Registry Number" is_a: CHEBI:39453 [Term] id: CHEBI:63864 name: 4,8-dimethylnonanoic acid def: "A medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8." [] synonym: "4,8-dimethyl-nonanoic acid" RELATED [LIPID MAPS:] synonym: "4,8-dimethylnonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPIUNDOWLDCTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722883 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01020288 "LIPID MAPS instance" is_a: CHEBI:59554 is_a: CHEBI:35819 [Term] id: CHEBI:59644 name: oxo fatty acid def: "Any fatty acid containing at least one aldehydic or ketonic group in addition to the carboxylic acid group." [] synonym: "oxo fatty acids" RELATED [ChEBI:] xref: CiteXplore:8454196 "PubMed citation" xref: CiteXplore:6434570 "PubMed citation" xref: CiteXplore:8638935 "PubMed citation" is_a: CHEBI:25754 is_a: CHEBI:35366 [Term] id: CHEBI:28710 name: 3-hydroxy-3-methyl-2-oxopentanoic acid alt_id: CHEBI:20041 alt_id: CHEBI:1523 def: "A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid." [] synonym: "3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01020278 "LIPID MAPS instance" xref: KEGG COMPOUND:C04237 "KEGG COMPOUND" is_a: CHEBI:35910 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:53338 is_a: CHEBI:59644 is_a: CHEBI:24654 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:53335 name: (S)-3-hydroxy-3-methyl-2-oxopentanoic acid def: "The S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28710 relationship: is_enantiomer_of CHEBI:34008 relationship: is_conjugate_acid_of CHEBI:27765 [Term] id: CHEBI:34008 name: (R)-3-hydroxy-3-methyl-2-oxopentanoic acid def: "The (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4961459 "Beilstein Registry Number" xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:49257 is_a: CHEBI:28710 relationship: is_enantiomer_of CHEBI:53335 [Term] id: CHEBI:50576 name: 3-oxostearic acid def: "A compound formally derived by from stearic acid by carbonylating C-13." [] synonym: "3-ketostearic acid" RELATED [ChEBI:] synonym: "3-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto stearic acid" RELATED [LIPID MAPS:] synonym: "C18H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGGUZWHNVQJMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060060 "LIPID MAPS instance" xref: Beilstein:1791558 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:47881 is_a: CHEBI:59644 [Term] id: CHEBI:37251 name: 3-oxopalmitic acid def: "An oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis." [] synonym: "3-keto palmitic acid" RELATED [LIPID MAPS:] synonym: "3-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ASICPMTWQSESKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1787844 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060051 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:47881 is_a: CHEBI:15904 is_a: CHEBI:59644 [Term] id: CHEBI:29024 name: 4-methyl-3-oxopentanoic acid alt_id: CHEBI:18673 alt_id: CHEBI:1621 def: "A valeric acid derivative carrying an oxo group substituent at C-3." [] synonym: "beta-Ketoisocaproate" RELATED [KEGG COMPOUND:] synonym: "beta-Ketoisocaproic acid" RELATED [KEGG COMPOUND:] synonym: "4-methyl-3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-oxo-4-methylpentanoic aicd" RELATED [ChEBI:] synonym: "beta-oxo-4-methylcaproic aicd" RELATED [ChEBI:] synonym: "3-Oxo-4-methylpentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXLSKTZECNUVIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01020276 "LIPID MAPS instance" xref: KEGG COMPOUND:C03467 "KEGG COMPOUND" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35819 is_a: CHEBI:59644 relationship: is_conjugate_acid_of CHEBI:62222 [Term] id: CHEBI:52421 name: 3-oxohexacosanoic acid def: "A very lon-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent." [] synonym: "3-oxohexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxocerotic acid" RELATED [ChEBI:] synonym: "beta-oxohexacosanoic acid" RELATED [ChEBI:] synonym: "beta-oxocerotic acid" RELATED [ChEBI:] synonym: "C26H50O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJQXMTFEXFYZCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:31009 is_a: CHEBI:59644 is_a: CHEBI:27283 [Term] id: CHEBI:37270 name: 3-oxotetradecanoic acid def: "A C14, long-chain fatty acid carrying an oxo- group at position 3." [] synonym: "3-oxotetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxomyristic acid" RELATED [ChEBI:] synonym: "C14H26O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XLKOZYOVXNPWGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060099 "LIPID MAPS instance" xref: Beilstein:1782877 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28875 is_a: CHEBI:59644 is_a: CHEBI:15904 [Term] id: CHEBI:25799 name: oxopentanoic acid def: "A C5 fatty acid carrying an oxo group at any position." [] synonym: "oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:59644 [Term] id: CHEBI:33033 name: 2-oxopentanoic acid alt_id: CHEBI:1262 alt_id: CHEBI:19754 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "alpha-Ketovaleric acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketovaleric acid" RELATED [ChEBI:] synonym: "2-ketopentanoic acid" RELATED [ChemIDplus:] synonym: "2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635884 "Beilstein Registry Number" xref: ChEMBL:744083 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01060004 "LIPID MAPS instance" xref: KEGG COMPOUND:C06255 "KEGG COMPOUND" xref: KEGG COMPOUND:1821-02-9 "CAS Registry Number" xref: ChemIDplus:1821-02-9 "CAS Registry Number" is_a: CHEBI:35910 is_a: CHEBI:25799 relationship: is_conjugate_acid_of CHEBI:28644 [Term] id: CHEBI:48430 name: 4-methyl-2-oxopentanoic acid alt_id: CHEBI:41619 alt_id: CHEBI:1891 def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "4-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-ketoisocaproic acid" RELATED [ChemIDplus:] synonym: "2-OXO-4-METHYLPENTANOIC ACID" RELATED [PDBeChem:] synonym: "4-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:386362 "ChEMBL COMPOUND" xref: ChemIDplus:816-66-0 "CAS Registry Number" xref: PDBeChem:COI "PDBeChem" xref: KEGG COMPOUND:C00233 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17865 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:33033 [Term] id: CHEBI:27401 name: 3-oxopentanoic acid alt_id: CHEBI:1648 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxovaleric acid" RELATED [ChEBI:] synonym: "3-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=FHSUFDYFOHSYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1748703 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060005 "LIPID MAPS instance" xref: KEGG COMPOUND:C02233 "KEGG COMPOUND" is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:20177 is_a: CHEBI:25799 [Term] id: CHEBI:28771 name: alpha-licanic acid alt_id: CHEBI:10297 alt_id: CHEBI:22461 def: "A polyunsaturated, straight-chain oxo fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent." [] synonym: "alpha-Licansaeure" RELATED [ChEBI:] synonym: "4-Oxo-octadeca-9c,11t,13t-triensaeure" RELATED [ChEBI:] synonym: "4-Oxo-9c,11t,13t-octadecatriensaeure" RELATED [ChEBI:] synonym: "4-oxo-octadeca-9c,11t,13t-trienoic acid" RELATED [ChEBI:] synonym: "4-Oxo-cis9,trans11,trans13-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(Z,E,E)-4-oxooctadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Oxo-9,11,13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Licanic acid" EXACT [KEGG COMPOUND:] synonym: "(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DTRGDWOPRCXRET-WPOADVJFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060175 "LIPID MAPS instance" xref: Reaxys:1728462 "Reaxys Registry Number" xref: KEGG COMPOUND:623-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08319 "KEGG COMPOUND" xref: ChemIDplus:623-99-4 "CAS Registry Number" is_a: CHEBI:35950 relationship: has_functional_parent CHEBI:10275 is_a: CHEBI:59644 is_a: CHEBI:15904 is_a: CHEBI:26208 is_a: CHEBI:59202 [Term] id: CHEBI:52651 name: leptomycin def: "A complex, very long chain, polyunsaturated fatty acid whose core structure comprises 8-oxononadeca-2,10,12,16,18-pentaenoic acid having methyl substituents at positions 3, 5, 7, 9, 11 and 15 and a 3,6-dihydropyran-6-one-2-yl group at position 19." [] synonym: "leptomycins" RELATED [ChEBI:] xref: ChemIDplus:88026-21-5 "CAS Registry Number" xref: CiteXplore:6874586 "PubMed citation" relationship: has_functional_parent CHEBI:28866 is_a: CHEBI:25000 is_a: CHEBI:27283 is_a: CHEBI:35819 is_a: CHEBI:26208 is_a: CHEBI:59644 is_a: CHEBI:24654 [Term] id: CHEBI:52646 name: leptomycin B def: "A leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17." [] synonym: "Antibiotic PD 114720" RELATED [ChEBI:] synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "LMB" RELATED [ChEBI:] synonym: "ATS 1287B" RELATED [ChEBI:] synonym: "antibiotic ATS 1287B" RELATED [ChEBI:] synonym: "Antibiotic CI 940" RELATED [ChemIDplus:] synonym: "Antibiotic CL 1957A" RELATED [ChemIDplus:] synonym: "C33H48O6" RELATED FORMULA [ChEBI:] synonym: "CCC(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YACHGFWEQXFSBS-XYERBDPFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7958583 "Beilstein Registry Number" xref: CiteXplore:9683540 "PubMed citation" xref: ChEMBL:616745 "ChEMBL COMPOUND" xref: CiteXplore:10430904 "PubMed citation" xref: Beilstein:8299374 "Beilstein Registry Number" xref: ChemIDplus:87081-35-4 "CAS Registry Number" xref: CiteXplore:6874586 "PubMed citation" xref: Reaxys:8299374 "Reaxys Registry Number" relationship: has_role CHEBI:24127 relationship: has_functional_parent CHEBI:28866 is_a: CHEBI:52651 [Term] id: CHEBI:52650 name: leptomycin A def: "A leptomycin having all-trans double bonds and a seventh methyl substituent at position 17." [] synonym: "Antibiotic ATS 1287A" RELATED [ChEBI:] synonym: "(2E,10E,12E,16Z,18E)-(R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-((2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid" RELATED [ChEBI:] synonym: "Jildamycin" RELATED [ChemIDplus:] synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic PD 118607" RELATED [ChEBI:] synonym: "C32H46O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O)\\C=C(C)\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QECBVZBMGUAZDL-JSADDXMJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87081-36-5 "CAS Registry Number" xref: Reaxys:13029203 "Reaxys Registry Number" xref: CiteXplore:6874586 "PubMed citation" is_a: CHEBI:52651 relationship: has_role CHEBI:24127 relationship: has_functional_parent CHEBI:28866 [Term] id: CHEBI:61704 name: oxoicosatetraenoic acid def: "Any C20 polyunsaturated fatty acid having four double bonds and at least one oxo group." [] synonym: "oxoicosatetraenoic acids" RELATED [ChEBI:] synonym: "keto-ETE" RELATED [ChEBI:] synonym: "oxoeicosatetraenoic acids" RELATED [ChEBI:] synonym: "ketoeicosatetraenoic acids" RELATED [ChEBI:] synonym: "oxoETEs" RELATED [ChEBI:] synonym: "oxoETE" RELATED [ChEBI:] synonym: "oxo-ETE" RELATED [ChEBI:] synonym: "oxoicosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoeicosatetraenoic acid" RELATED [ChEBI:] synonym: "ketoeicosatetraenoic acid" RELATED [ChEBI:] synonym: "keto-ETEs" RELATED [ChEBI:] synonym: "oxo-ETEs" RELATED [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59644 is_a: CHEBI:15904 [Term] id: CHEBI:15559 name: 15-oxo-ETE alt_id: CHEBI:19155 alt_id: CHEBI:11326 alt_id: CHEBI:761 def: "An oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15." [] synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Oxo-ETE" EXACT [LIPID MAPS:] synonym: "(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "15-Kete" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-OxoETE" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJTUEISKATQSM-USWFWKISSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6217055 "Reaxys Registry Number" xref: ChEMBL:242147 "ChEMBL COMPOUND" xref: ChemIDplus:81416-72-0 "CAS Registry Number" xref: CiteXplore:19535459 "PubMed citation" xref: LIPID MAPS:LMFA03060051 "LIPID MAPS instance" xref: CiteXplore:17910482 "PubMed citation" xref: KEGG COMPOUND:81416-72-0 "CAS Registry Number" xref: KEGG COMPOUND:C04577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36035 relationship: is_conjugate_acid_of CHEBI:57410 is_a: CHEBI:61704 [Term] id: CHEBI:52449 name: 5-oxo-ETE alt_id: CHEBI:52287 alt_id: CHEBI:34460 alt_id: CHEBI:60950 alt_id: CHEBI:120616 def: "An oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds." [] synonym: "5-oxo, 6t,8c,11c,14c-20:4" RELATED [ChEBI:] synonym: "5-ketoeicosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5-keto-ETE" RELATED [ChEBI:] synonym: "5-oxo-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-OxoETE" RELATED [KEGG COMPOUND:] synonym: "5-Oxoicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5-Oxoeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:] synonym: "5-Oxo-icosa-6,8,11,14-tetraenoic acid" RELATED [ChEMBL:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=MEASLHGILYBXFO-XTDASVJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19450703 "PubMed citation" xref: LIPID MAPS:LMFA03060011 "LIPID MAPS instance" xref: CiteXplore:15893379 "PubMed citation" xref: CiteXplore:16159627 "PubMed citation" xref: CiteXplore:8906847 "PubMed citation" xref: Reaxys:6213921 "Reaxys Registry Number" xref: KEGG COMPOUND:C14732 "KEGG COMPOUND" xref: ChEMBL:3599023 "PubMed citation" is_a: CHEBI:61704 relationship: has_functional_parent CHEBI:36040 relationship: has_role CHEBI:50846 [Term] id: CHEBI:34151 name: 12-oxo-ETE def: "An oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds." [] synonym: "12-keto-ETE" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,14Z)-12-oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "12-oxo, 5c,8c,10t,14c-20:4" RELATED [ChEBI:] synonym: "12-ketoeicosatetraenoic acid" RELATED [ChEBI:] synonym: "12-OxoETE" RELATED [KEGG COMPOUND:] synonym: "12-oxo-ETE" EXACT [LIPID MAPS:] synonym: "(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-KETE" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=GURBRQGDZZKITB-VXBMJZGYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6958033 "Reaxys Registry Number" xref: KEGG COMPOUND:108437-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C14807 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060019 "LIPID MAPS instance" xref: CiteXplore:10692117 "PubMed citation" relationship: has_functional_parent CHEBI:36039 is_a: CHEBI:61704 [Term] id: CHEBI:27814 name: 12-dehydro-leukotriene B4 alt_id: CHEBI:742 alt_id: CHEBI:19140 def: "A long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group." [] synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5(S)-hydroxy-12-oxo-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "12-Oxoleukotriene B4" RELATED [ChemIDplus:] synonym: "12-oxo-LTB4" RELATED [LIPID MAPS:] synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "12-Oxo-ltb4" RELATED [ChemIDplus:] synonym: "5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Keto-LTB4" RELATED [KEGG COMPOUND:] synonym: "12-Keto-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJVWVCVZWMJXOK-NOJHDUNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136696-10-1 "CAS Registry Number" xref: Reaxys:7253020 "Reaxys Registry Number" xref: CiteXplore:8632343 "PubMed citation" xref: CiteXplore:8394361 "PubMed citation" xref: LIPID MAPS:LMFA03020024 "LIPID MAPS instance" xref: KEGG COMPOUND:C05949 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36045 relationship: has_functional_parent CHEBI:15647 is_a: CHEBI:24654 is_a: CHEBI:26208 is_a: CHEBI:59644 is_a: CHEBI:15904 [Term] id: CHEBI:63992 name: 15-oxolipoxin A4 def: "A C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds." [] synonym: "15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "15-keto-LXA4" RELATED [LIPID MAPS:] synonym: "(5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-oxo-LXA4" RELATED [LIPID MAPS:] synonym: "15-keto-Lipoxin A4" RELATED [LIPID MAPS:] synonym: "C20H30O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMQGFEBCBYXSPZ-OABWHSJTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03040009 "LIPID MAPS instance" is_a: CHEBI:24654 is_a: CHEBI:6497 is_a: CHEBI:26208 is_a: CHEBI:59644 is_a: CHEBI:15904 [Term] id: CHEBI:63993 name: 13,14-dihydro-15-oxolipoxin A4 def: "A C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4." [] synonym: "13,14-dihydro-15-keto-Lipoxin A4" RELATED [LIPID MAPS:] synonym: "dhk-LXA4" RELATED [SUBMITTER:] synonym: "15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "13,14-dihydro-15-keto-LXA4" RELATED [LIPID MAPS:] synonym: "(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPRPRBFSKMFXRV-JWVNNVTNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03040008 "LIPID MAPS instance" is_a: CHEBI:24654 is_a: CHEBI:59644 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:16530 name: 3-methyl-2-oxobutanoic acid alt_id: CHEBI:43714 alt_id: CHEBI:20115 alt_id: CHEBI:1584 def: "A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid." [] synonym: "Isopropylglyoxylic acid" RELATED [HMDB:] synonym: "2-Oxo-3-methylbutanoic acid" RELATED [HMDB:] synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylpyruvic acid" RELATED [HMDB:] synonym: "alpha-keto-isovaleric acid" RELATED [HMDB:] synonym: "2-Ketoisovaleric acid" RELATED [HMDB:] synonym: "alpha-oxoisovaleric acid" RELATED [HMDB:] synonym: "alpha-oxo-beta-methylbutyricacid" RELATED [HMDB:] synonym: "2-Oxo-3-methylbutyric acid" RELATED [HMDB:] synonym: "2-Oxoisovaleric acid" RELATED [HMDB:] synonym: "3-METHYL-2-OXOBUTANOIC ACID" EXACT [PDBeChem:] synonym: "3-Methyl-2-oxobutyric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-Keto-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:759-05-7 "CAS Registry Number" xref: HMDB:HMDB00019 "HMDB" xref: Reaxys:1744951 "Reaxys Registry Number" xref: MetaCyc:2-KETO-ISOVALERATE "MetaCyc" xref: CiteXplore:7021997 "PubMed citation" xref: ChEMBL:389013 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01020274 "LIPID MAPS instance" xref: CiteXplore:192504 "PubMed citation" xref: PDBeChem:KIV "PDBeChem" xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11851 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:59644 is_a: CHEBI:35819 [Term] id: CHEBI:24654 name: hydroxy fatty acid def: "Any fatty acid carrying one or more hydroxy substituents." [] synonym: "hydroxy fatty acids" RELATED [LIPID MAPS:] xref: CiteXplore:6419288 "PubMed citation" xref: LIPID MAPS:LMFA0105 "LIPID MAPS class" xref: CiteXplore:18296335 "PubMed citation" xref: CiteXplore:8274032 "PubMed citation" is_a: CHEBI:35868 is_a: CHEBI:35366 [Term] id: CHEBI:28592 name: ricinoleic acid alt_id: CHEBI:26575 alt_id: CHEBI:8854 def: "A straight-chain, 18:1, long-chain fatty acid having a cis- double bond at position 9 and an R-oriented hydroxy group at position 12." [] synonym: "(Z,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:] synonym: "12-OH 9c-18:1" RELATED [ChEBI:] synonym: "ricinolic acid" RELATED [ChemIDplus:] synonym: "12-hydroxyoleic acid" RELATED [ChemIDplus:] synonym: "(cis,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:] synonym: "Ricinolsaeure" RELATED [ChEBI:] synonym: "(9Z,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Hydroxy-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Ricinoleic acid" EXACT [KEGG COMPOUND:] synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBHHMMIMDMUBKC-QJWNTBNXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1727811 "Reaxys Registry Number" xref: CiteXplore:19191319 "PubMed citation" xref: LIPID MAPS:LMFA01050233 "LIPID MAPS instance" xref: Beilstein:1727811 "Beilstein Registry Number" xref: CiteXplore:18080873 "PubMed citation" xref: ChemIDplus:141-22-0 "CAS Registry Number" xref: KEGG COMPOUND:141-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C08365 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16196 is_a: CHEBI:59202 is_a: CHEBI:15904 is_a: CHEBI:25413 is_a: CHEBI:24654 [Term] id: CHEBI:17314 name: 13-hydroxydocosanoic acid alt_id: CHEBI:750 alt_id: CHEBI:19147 def: "A C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications." [] synonym: "13-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HDA" RELATED [ChEBI:] synonym: "13-Hydroxydocosanoic acid" EXACT [KEGG COMPOUND:] synonym: "C22H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=BYCZEMFWXYCUSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050210 "LIPID MAPS instance" xref: CiteXplore:422563 "PubMed citation" xref: CiteXplore:5075510 "PubMed citation" xref: ChemIDplus:13980-16-0 "CAS Registry Number" xref: Reaxys:1795554 "Reaxys Registry Number" xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" is_a: CHEBI:24654 relationship: is_conjugate_acid_of CHEBI:11320 relationship: has_functional_parent CHEBI:28941 is_a: CHEBI:15904 [Term] id: CHEBI:24684 name: hydroxybutyric acid def: "Any compound comprising a butyric acid core carrying at least one hydroxy substituent." [] synonym: "hydroxybutanoic acids" RELATED [ChEBI:] synonym: "hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutyric acids" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24654 [Term] id: CHEBI:30830 name: 4-hydroxybutyric acid alt_id: CHEBI:20402 alt_id: CHEBI:386065 alt_id: CHEBI:1860 def: "A four-membered omega-hydroxybutyric acid." [] synonym: "Xyrem" RELATED [DrugBank:] synonym: "3-carboxypropoxy acid" RELATED [ChEBI:] synonym: "4-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hydroxybutyric acid" RELATED [ChEBI:] synonym: "Gamma Hydroxybutyric Acid" RELATED [DrugBank:] synonym: "GHB" RELATED [DrugBank:] synonym: "4-hydroxy-butyric acid" RELATED [LIPID MAPS:] synonym: "gamma-Hydroxybutyric acid" RELATED [DrugBank:] synonym: "oxy-n-butyric acid" RELATED [ChEBI:] synonym: "4-Hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720582 "Beilstein Registry Number" xref: Wikipedia:Oxybate "Wikipedia" xref: ChemIDplus:591-81-1 "CAS Registry Number" xref: NIST Chemistry WebBook:591-81-1 "CAS Registry Number" xref: DrugBank:DB01440 "DrugBank" xref: Reaxys:1720582 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01050006 "LIPID MAPS instance" xref: DrugBank:591-81-1 "CAS Registry Number" xref: ChEMBL:3361576 "PubMed citation" xref: ChEMBL:15927467 "PubMed citation" xref: KEGG COMPOUND:591-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C00989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35970 is_a: CHEBI:10615 relationship: has_role CHEBI:38869 relationship: has_role CHEBI:53353 relationship: has_role CHEBI:35717 is_a: CHEBI:26666 is_a: CHEBI:39418 relationship: has_role CHEBI:50911 is_a: CHEBI:24684 relationship: is_conjugate_base_of CHEBI:16724 [Term] id: CHEBI:1148 name: 2-hydroxybutyric acid alt_id: CHEBI:675746 def: "A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals." [] synonym: "alpha-hydroxybutyric acid" RELATED [ChEBI:] synonym: "2-Hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "2-Hydroxybutyric acid" EXACT [ChEMBL:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050004 "LIPID MAPS instance" xref: KEGG COMPOUND:C05984 "KEGG COMPOUND" xref: CiteXplore:15749359 "PubMed citation" xref: ChemIDplus:600-15-7 "CAS Registry Number" xref: Beilstein:878248 "Beilstein Registry Number" xref: Wikipedia:2-Hydroxybutyric_acid "Wikipedia" xref: CiteXplore:164303 "PubMed citation" xref: Reaxys:878248 "Reaxys Registry Number" xref: HMDB:HMDB00008 "HMDB" xref: CiteXplore:168632 "PubMed citation" is_a: CHEBI:24684 is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:26619 [Term] id: CHEBI:50612 name: (R)-2-hydroxybutyric acid def: "An optically active form of 2-hydroxybutyric acid having (R)-configuration." [] synonym: "(R)-2-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "D-2-hydroxybutyric acid" RELATED [ChEBI:] synonym: "D-2-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720939 "Beilstein Registry Number" xref: Reaxys:1720939 "Reaxys Registry Number" xref: MetaCyc:CPD-12253 "MetaCyc" is_a: CHEBI:1148 relationship: is_enantiomer_of CHEBI:50613 [Term] id: CHEBI:50613 name: (S)-2-hydroxybutyric acid def: "An optically active form of 2-hydroxybutyric acid having (S)-configuration." [] synonym: "L-2-hydroxybutyric acid" RELATED [MetaCyc:] synonym: "(2S)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3564 "MetaCyc" xref: LIPID MAPS:LMFA01050342 "LIPID MAPS instance" xref: Beilstein:1720940 "Beilstein Registry Number" xref: Reaxys:1720940 "Reaxys Registry Number" is_a: CHEBI:1148 relationship: is_enantiomer_of CHEBI:50612 [Term] id: CHEBI:20067 name: 3-hydroxybutyric acid def: "A straight-chain hydroxy fatty acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics." [] synonym: "beta-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "3-Hydroxybuttersaeure" RELATED [ChemIDplus:] synonym: "beta-Hydroxy-n-butyric acid" RELATED [HMDB:] synonym: "beta-Hydroxybuttersaeure" RELATED [ChemIDplus:] synonym: "BHBA" RELATED [ChEBI:] synonym: "beta-hydroxy-n-butyric acid" RELATED [ChemIDplus:] synonym: "(1)-3-Hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "DL-beta-Hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "3 HBA" RELATED [ChemIDplus:] synonym: "3-OH-butyric acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:773861 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050005 "LIPID MAPS instance" xref: CiteXplore:17579249 "PubMed citation" xref: ChemIDplus:300-85-6 "CAS Registry Number" xref: Reaxys:773861 "Reaxys Registry Number" xref: HMDB:HMDB00357 "HMDB" xref: CiteXplore:10855969 "PubMed citation" xref: CiteXplore:6061736 "PubMed citation" xref: ChEMBL:744035 "ChEMBL COMPOUND" xref: Wikipedia:3-hydroxybutyrate "Wikipedia" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:37054 is_a: CHEBI:24684 is_a: CHEBI:24654 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:17066 name: (R)-3-hydroxybutyric acid alt_id: CHEBI:322 alt_id: CHEBI:18666 def: "The R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics." [] synonym: "(R)-(-)-beta-hydroxybutyric acid" RELATED [ChEBI:] synonym: "D-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "3-D-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720568 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01050243 "LIPID MAPS instance" xref: HMDB:HMDB00011 "HMDB" xref: CiteXplore:19304817 "PubMed citation" xref: MetaCyc:CPD-335 "MetaCyc" xref: ChemIDplus:625-72-9 "CAS Registry Number" xref: ChEMBL:744023 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01089 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17290 relationship: is_conjugate_acid_of CHEBI:10983 is_a: CHEBI:24654 is_a: CHEBI:20067 [Term] id: CHEBI:17290 name: (S)-3-hydroxybutyric acid alt_id: CHEBI:18748 alt_id: CHEBI:393 def: "The S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression." [] synonym: "(S)-3HB" RELATED [ChEBI:] synonym: "(S)-3-hydroxybutanoic acid" RELATED [ChEBI:] synonym: "L-(+)-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(+)-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(S)-beta-hydroxybutyric acid" RELATED [ChEBI:] synonym: "L-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxybutyric acid" EXACT [ChEBI:] synonym: "(3S)-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(S)-3-Hydroxybutyric acid" EXACT [ChemIDplus:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:744036 "ChEMBL COMPOUND" xref: CiteXplore:19304817 "PubMed citation" xref: Reaxys:1720567 "Reaxys Registry Number" xref: MetaCyc:CPD-1843 "MetaCyc" xref: CiteXplore:18461320 "PubMed citation" xref: ChemIDplus:6168-83-8 "CAS Registry Number" xref: CiteXplore:17048218 "PubMed citation" xref: Beilstein:1720567 "Beilstein Registry Number" xref: HMDB:HMDB00758 "HMDB" xref: KEGG COMPOUND:C03197 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17066 relationship: is_conjugate_acid_of CHEBI:11047 is_a: CHEBI:20067 [Term] id: CHEBI:10615 name: omega-hydroxy fatty acid def: "Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega)." [] synonym: "omega-hydroxy fatty acids" RELATED [ChEBI:] synonym: "omega-Hydroxy fatty acid" EXACT [KEGG COMPOUND:] synonym: "CH2O3(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03547 "KEGG COMPOUND" xref: CiteXplore:16660004 "PubMed citation" xref: CiteXplore:13771448 "PubMed citation" is_a: CHEBI:24654 [Term] id: CHEBI:45564 name: 5-hydroxypentanoic acid alt_id: CHEBI:37122 alt_id: CHEBI:45561 def: "An omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5." [] synonym: "omega-hydroxyvaleric acid" RELATED [ChEBI:] synonym: "5-Hydroxy-valeriansaeure" RELATED [ChEBI:] synonym: "omega-hydroxypentanoic acid" RELATED [ChEBI:] synonym: "5-Hydroxy-pentansaeure" RELATED [ChEBI:] synonym: "4-Oxy-butan-carbonsaeure" RELATED [ChEBI:] synonym: "5-hydroxyvaleric acid" RELATED [ChemIDplus:] synonym: "5-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-hydroxyvaleric acid" RELATED [ChEBI:] synonym: "delta-hydroxypentanoic acid" RELATED [ChemIDplus:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:779899 "ChEMBL COMPOUND" xref: Reaxys:1700765 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01050010 "LIPID MAPS instance" xref: Beilstein:1700765 "Beilstein Registry Number" xref: ChemIDplus:13392-69-3 "CAS Registry Number" xref: PDBeChem:SHO "PDBeChem" is_a: CHEBI:10615 relationship: is_conjugate_acid_of CHEBI:16230 is_a: CHEBI:59202 is_a: CHEBI:37125 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:55328 name: juniperic acid def: "A C16 omega-hydroxy fatty acid and key monomer of cutin in the plant cuticle." [] synonym: "Juniperic acid" EXACT [ChemIDplus:] synonym: "omega-Hydroxypalmitic acid" RELATED [ChemIDplus:] synonym: "16-OH 16:0" RELATED [ChEBI:] synonym: "16-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "16-hydroxy-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "16-Hydroxyhexadecanoic acid" RELATED [ChemIDplus:] synonym: "16-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1783998 "Reaxys Registry Number" xref: CiteXplore:5025632 "PubMed citation" xref: CiteXplore:16660004 "PubMed citation" xref: ChemIDplus:506-13-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01050051 "LIPID MAPS instance" xref: CiteXplore:21405069 "PubMed citation" xref: Beilstein:1783998 "Beilstein Registry Number" is_a: CHEBI:10615 relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:55329 is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:63900 name: 3,16-dihydroxypalmitic acid def: "A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16." [] synonym: "3,16-dihydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H32O4" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGYXOTYZKRXDBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20870964 "Reaxys Registry Number" is_a: CHEBI:15904 is_a: CHEBI:35972 is_a: CHEBI:10615 is_a: CHEBI:59845 relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:63904 [Term] id: CHEBI:10283 name: 2-hydroxy fatty acid def: "Any fatty acid with a hydroxy functional group in the alpha- or 2-position." [] synonym: "2-OH fatty acid" RELATED [ChEBI:] synonym: "alpha-OH fatty acids" RELATED [ChEBI:] synonym: "alpha-hydroxy fatty acids" RELATED [ChEBI:] synonym: "2-OH fatty acids" RELATED [ChEBI:] synonym: "alpha-OH fatty acid" RELATED [ChEBI:] synonym: "2-hydroxy fatty acids" RELATED [ChEBI:] synonym: "alpha-Hydroxy fatty acid" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxy fatty acid" RELATED [ChEBI:] synonym: "C2H3O3R(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05102 "KEGG COMPOUND" xref: CiteXplore:9826358 "PubMed citation" xref: CiteXplore:6423633 "PubMed citation" is_a: CHEBI:24654 is_a: CHEBI:49302 [Term] id: CHEBI:37258 name: 2-hydroxyphytanic acid def: "An alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders." [] synonym: "alpha-hydroxyphytanic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Hydroxyphytanic acid" RELATED [ChemIDplus:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9375802 "PubMed citation" xref: CiteXplore:9930407 "PubMed citation" xref: ChemIDplus:14721-68-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16285 is_a: CHEBI:10283 [Term] id: CHEBI:55536 name: (2R,3S)-2-hydroxy-3-methylpentanoic acid def: "A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD)." [] synonym: "HMVA" RELATED [ChEBI:] synonym: "(2R,3S)-HMVA" RELATED [ChEBI:] synonym: "(2R,3S)-2-hydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "(2R,3S)-2-hydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILPIWOPNGRASR-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1429566 "PubMed citation" xref: Beilstein:1721800 "Beilstein Registry Number" is_a: CHEBI:17893 relationship: is_conjugate_acid_of CHEBI:55537 is_a: CHEBI:10283 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:59783 name: 2-hydroxy-4-methylvaleric acid def: "A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome." [] synonym: "2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Leucic acid" RELATED [ChemIDplus:] synonym: "alpha-Hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "leucinic acid" RELATED [ChEBI:] synonym: "2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "2-hydroxyisohexanoic acid" RELATED [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: LIPID MAPS:LMFA01050381 "LIPID MAPS instance" xref: ChemIDplus:498-36-2 "CAS Registry Number" xref: CiteXplore:6688766 "PubMed citation" xref: CiteXplore:6467607 "PubMed citation" xref: HMDB:HMDB00665 "HMDB" xref: Reaxys:1721733 "Reaxys Registry Number" xref: CiteXplore:4018104 "PubMed citation" is_a: CHEBI:10283 is_a: CHEBI:35819 relationship: has_functional_parent CHEBI:17418 relationship: has_role CHEBI:26619 [Term] id: CHEBI:44510 name: (S)-2-hydroxy-4-methylpentanoic acid alt_id: CHEBI:39675 alt_id: CHEBI:44506 def: "The (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites." [] synonym: "(S)-leucic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "L-alpha-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "L-2-Hydroxy-4-methylvaleric acid" RELATED [ChemIDplus:] synonym: "L-leucic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:] synonym: "L-2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "(S)-2-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:] synonym: "(+)-alpha-Hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "(+)-2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-4-methylpentanoic acid" RELATED [PDBeChem:] synonym: "2-HYDROXY-4-METHYL-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6434570 "PubMed citation" xref: Gmelin:1218577 "Gmelin Registry Number" xref: ChemIDplus:13748-90-8 "CAS Registry Number" xref: Beilstein:1721732 "Beilstein Registry Number" is_a: CHEBI:59783 relationship: is_enantiomer_of CHEBI:55534 is_a: CHEBI:17375 [Term] id: CHEBI:55534 name: (R)-2-hydroxy-4-methylpentanoic acid def: "The (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD." [] synonym: "D-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "2-hydroxy-4-methyl-D-valeric acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:] synonym: "(2R)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "alpha-Hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "delta-leucic acid" RELATED [ChEBI:] synonym: "leucic acid" RELATED [ChEBI:] synonym: "(R)-leucic acid" RELATED [ChEBI:] synonym: "D-leucic acid" RELATED [ChEBI:] synonym: "(R)-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:] synonym: "D-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9766851 "PubMed citation" xref: Beilstein:1721731 "Beilstein Registry Number" is_a: CHEBI:17893 relationship: is_conjugate_acid_of CHEBI:55535 relationship: is_enantiomer_of CHEBI:44510 is_a: CHEBI:59783 [Term] id: CHEBI:18355 name: 2-hydroxypenta-2,4-dienoic acid alt_id: CHEBI:19594 def: "A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA)." [] synonym: "HPD" RELATED [ChEBI:] synonym: "2-hydroxy-2,4-pentadienoic acid" RELATED [ChEBI:] synonym: "2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16964968 "PubMed citation" relationship: has_functional_parent CHEBI:35964 relationship: is_conjugate_acid_of CHEBI:37319 relationship: is_tautomer_of CHEBI:37318 is_a: CHEBI:10283 [Term] id: CHEBI:1113 name: cis-2-hydroxypenta-2,4-dienoic acid def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." [] synonym: "cis-2-Hydroxypenta-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\O)=C/C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10772855 "Beilstein Registry Number" xref: KEGG COMPOUND:159694-16-3 "CAS Registry Number" xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:18355 relationship: is_conjugate_acid_of CHEBI:60886 [Term] id: CHEBI:48643 name: trans-2-hydroxypenta-2,4-dienoic acid def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." [] synonym: "(2Z)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\O)=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6591291 "Beilstein Registry Number" is_a: CHEBI:18355 [Term] id: CHEBI:49175 name: 2-hydroxy-3-methylhexadecanoic acid def: "A branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3." [] synonym: "2-hydroxy-3-methylpalmitic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-methylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNRNFABXNZGOFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10191284 "PubMed citation" relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:15904 is_a: CHEBI:10283 is_a: CHEBI:35819 [Term] id: CHEBI:50129 name: 2-hydroxyisobutyric acid def: "A branched-chain fatty acid that is isobutyric acid bearing a hydroxy substituent at position 2." [] synonym: "2-Hydroxy-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxyisobutanoic acid" RELATED [HMDB:] synonym: "2-Hydroxy-2-methylpropionsaeure" RELATED [ChEBI:] synonym: "acide 2-hydroxy-2-methylpropanoique" RELATED [ChEBI:] synonym: "2-Hydroxyisobutyric acid" EXACT [ChemIDplus:] synonym: "2-methyl-2-hydroxypropanoic acid" RELATED [ChEBI:] synonym: "Acetonic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-2-hydroxypropionsaeure" RELATED [ChEBI:] synonym: "Hydroxydimethylacetic acid" RELATED [HMDB:] synonym: "HIBA" RELATED [HMDB:] synonym: "alpha-hydroxyisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyllactic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-methylpropanoic acid" RELATED [ChEBI:] synonym: "acido 2-hidroxi-2-metilpropionico" RELATED [ChEBI:] synonym: "alpha-hydroxy-alpha-methylpropionic acid" RELATED [HMDB:] synonym: "C4H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:869032 "ChEMBL COMPOUND" xref: CiteXplore:12563344 "PubMed citation" xref: Reaxys:1744739 "Reaxys Registry Number" xref: HMDB:HMDB00729 "HMDB" xref: CiteXplore:12775515 "PubMed citation" xref: Patent:WO2009135074 "Patent" xref: NIST Chemistry WebBook:594-61-6 "CAS Registry Number" xref: ChemIDplus:594-61-6 "CAS Registry Number" xref: Beilstein:1744739 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:10283 is_a: CHEBI:26666 is_a: CHEBI:35819 relationship: has_role CHEBI:25212 relationship: is_conjugate_acid_of CHEBI:19641 [Term] id: CHEBI:61302 name: cerebronic acid def: "A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent." [] synonym: "2-hydroxytetraeicosanoic acid" RELATED [ChEBI:] synonym: "Cerebronsaeure" RELATED [ChEBI:] synonym: "2-hydroxylignoceric acid" RELATED [ChEBI:] synonym: "2-hydroxytetraicosanoic acid" RELATED [ChEBI:] synonym: "2-hydroxytetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-tetracosansaeure" RELATED [ChEBI:] synonym: "acide cerebronique" RELATED [ChEBI:] synonym: "C24H48O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=MSUOLNSQHLHDAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-57-0 "CAS Registry Number" xref: CiteXplore:1150661 "PubMed citation" xref: CiteXplore:11104019 "PubMed citation" xref: Reaxys:1728966 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:28866 is_a: CHEBI:59202 is_a: CHEBI:10283 [Term] id: CHEBI:45478 name: ricinelaidic acid alt_id: CHEBI:30822 alt_id: CHEBI:45476 def: "A straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12." [] synonym: "(R)-Ricinelaidinsaeure" RELATED [ChEBI:] synonym: "12-hydroxyelaidic acid" RELATED [ChEBI:] synonym: "rechtsdrehende trans-12-Hydroxy-9-octadecensaeure" RELATED [ChEBI:] synonym: "12-OH 9t-18:1" RELATED [ChEBI:] synonym: "D-12-Hydroxy-octadec-9t-ensaeure" RELATED [ChEBI:] synonym: "(E,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:] synonym: "(trans,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:] synonym: "(R)-ricinelaidic acid" RELATED [ChEBI:] synonym: "(9E,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBHHMMIMDMUBKC-XLNAKTSKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050304 "LIPID MAPS instance" xref: Reaxys:1727812 "Reaxys Registry Number" xref: CiteXplore:8129750 "PubMed citation" xref: Beilstein:1727812 "Beilstein Registry Number" xref: PDBeChem:RCL "PDBeChem" is_a: CHEBI:24654 relationship: has_functional_parent CHEBI:27997 is_a: CHEBI:15904 is_a: CHEBI:25413 is_a: CHEBI:59202 [Term] id: CHEBI:59270 name: 2-hydroxymyristic acid def: "A derivative of myristic acid having a hydroxy substituent at C-2." [] synonym: "alpha-hydroxy-n-tetradecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxymyristic acid" RELATED [ChemIDplus:] synonym: "2-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=JYZJYKOZGGEXSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2507-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2507-55-3 "CAS Registry Number" xref: Beilstein:1725369 "Beilstein Registry Number" is_a: CHEBI:24654 [Term] id: CHEBI:55434 name: (2S,3R)-3-hydroxy-2-methylpentanoic acid def: "A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively." [] synonym: "(2S,3R)-3-hydroxy-2-methylvaleric acid" RELATED [ChEBI:] synonym: "(2S,3R)-2-methyl-3-hydroxypentanoic acid" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVIHALDXJWGLFD-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5241195 "Beilstein Registry Number" is_a: CHEBI:55385 is_a: CHEBI:35969 is_a: CHEBI:24654 [Term] id: CHEBI:28724 name: 9,10-dihydroxystearic acid alt_id: CHEBI:20815 alt_id: CHEBI:2329 def: "A hydroxy-fatty acid formally derived from stearic acid by hydroxy substitution at positions 9 and 10." [] synonym: "Dioxystearinsaeure" RELATED [ChemIDplus:] synonym: "9,10-DHSA" RELATED [ChEBI:] synonym: "DHSA" RELATED [ChEBI:] synonym: "9,10-diOH C18:0" RELATED [ChEBI:] synonym: "9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Dihydroxystearinsaeure" RELATED [ChemIDplus:] synonym: "9,10-diOH 18:0" RELATED [ChEBI:] synonym: "9,10-dihydroxystearic acid" EXACT [ChEBI:] synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(O)C(O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15005144 "PubMed citation" xref: ChemIDplus:120-87-6 "CAS Registry Number" xref: Gmelin:383116 "Gmelin Registry Number" xref: Beilstein:1728015 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35972 is_a: CHEBI:24654 relationship: is_conjugate_acid_of CHEBI:20816 [Term] id: CHEBI:49254 name: (9S,10S)-9,10-dihydroxystearic acid def: "The (9S,10S)-9,10-dihydroxy derivative of stearic acid." [] synonym: "(9S,10S)-dihydroxdyoctadecanoic acid" RELATED [ChEBI:] synonym: "(S,S)-9,10-dihydroxystearic acid" RELATED [ChEBI:] synonym: "(9S,10S)-dihydroxystearic acid" RELATED [ChEBI:] synonym: "(9S,10S)-9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1728018 "Beilstein Registry Number" xref: KEGG COMPOUND:C15988 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58797 is_a: CHEBI:28724 [Term] id: CHEBI:37084 name: 3-hydroxyisovaleric acid def: "A 5-carbon branched-chain saturated fatty acid. Used as indicator of biotin deficiency." [] synonym: "Hmb-d6" RELATED [ChemIDplus:] synonym: "beta-hydroxy-beta-methylbutyric acid" RELATED [ChEBI:] synonym: "3-hydroxy-isovaleric acid" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "3-OH-isovaleric acid" RELATED [ChEBI:] synonym: "HMB" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyric acid" RELATED [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=AXFYFNCPONWUHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12399279 "PubMed citation" xref: ChemIDplus:625-08-1 "CAS Registry Number" xref: Beilstein:1743952 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:39417 is_a: CHEBI:24654 is_a: CHEBI:39418 [Term] id: CHEBI:59845 name: 3-hydroxy fatty acid def: "Any fatty acid with a hydroxy functional group in the beta- or 3-position. beta-hydroxy fatty acids accumulate during cardiac hypoxia, and can also be used as chemical markers of bacterial endotoxins." [] synonym: "beta-OH fatty acid" RELATED [ChEBI:] synonym: "3-OH fatty acid" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acids" RELATED [ChEBI:] synonym: "beta-OH fatty acids" RELATED [ChEBI:] synonym: "3-OH fatty acids" RELATED [ChEBI:] synonym: "beta-hydroxy fatty acid" RELATED [ChEBI:] synonym: "3-hydroxy fatty acids" RELATED [ChEBI:] xref: CiteXplore:17392575 "PubMed citation" xref: CiteXplore:1226425 "PubMed citation" xref: CiteXplore:7406063 "PubMed citation" xref: CiteXplore:3094448 "PubMed citation" is_a: CHEBI:24654 is_a: CHEBI:35969 [Term] id: CHEBI:37248 name: 3-hydroxypalmitic acid def: "A hydroxy-fatty acid obtained by hydroxylation of C3 of palmitic acid." [] synonym: "3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyhexadecanoic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxypalmitic acid" RELATED [ChemIDplus:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1785129 "Beilstein Registry Number" xref: ChemIDplus:2398-34-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01050188 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:39418 is_a: CHEBI:15904 is_a: CHEBI:59845 [Term] id: CHEBI:37250 name: (S)-3-hydroxypalmitic acid def: "A 3-hydroxypalmitic acid that has formula C16H32O3." [] synonym: "(3S)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6478240 "Beilstein Registry Number" is_a: CHEBI:37248 relationship: is_enantiomer_of CHEBI:38247 [Term] id: CHEBI:38246 name: methyl (S)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] synonym: "methyl (3S)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2049352 "Beilstein Registry Number" is_a: CHEBI:29479 relationship: is_enantiomer_of CHEBI:38245 relationship: has_functional_parent CHEBI:37250 [Term] id: CHEBI:29479 name: methyl 3-hydroxypalmitate def: "A carboxylic ester that has formula C17H34O3." [] synonym: "3-Hydroxy-palmitic acid methyl ester" RELATED [KEGG COMPOUND:] synonym: "methyl 3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C11849 "KEGG COMPOUND" xref: ChemIDplus:51883-36-4 "CAS Registry Number" xref: Beilstein:1873750 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37248 is_a: CHEBI:33308 [Term] id: CHEBI:38245 name: methyl (R)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] synonym: "methyl (3R)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2049351 "Beilstein Registry Number" is_a: CHEBI:29479 relationship: is_enantiomer_of CHEBI:38246 relationship: has_functional_parent CHEBI:38247 [Term] id: CHEBI:38247 name: (R)-3-hydroxypalmitic acid def: "A 3-hydroxypalmitic acid that has formula C16H32O3." [] synonym: "(R)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3606044 "Beilstein Registry Number" is_a: CHEBI:37248 relationship: is_enantiomer_of CHEBI:37250 [Term] id: CHEBI:52422 name: 3-hydroxyhexacosanoic acid def: "A 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides." [] synonym: "3-OH C26:0" RELATED [ChEBI:] synonym: "3-hydroxycerotic acid" RELATED [ChEBI:] synonym: "beta-hydroxyhexacosanoic acid" RELATED [ChEBI:] synonym: "3-OH 26:0" RELATED [ChEBI:] synonym: "beta-hydroxycerotic acid" RELATED [ChEBI:] synonym: "3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H52O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVRYJMBCDYSHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3971502 "Beilstein Registry Number" xref: CiteXplore:14766898 "PubMed citation" is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:31009 is_a: CHEBI:59845 [Term] id: CHEBI:52423 name: (S)-3-hydroxyhexacosanoic acid def: "A 3-hydroxyhexacosanoic acid that has formula C26H52O3." [] synonym: "(3S)-3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H52O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVRYJMBCDYSHN-VWLOTQADSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52422 [Term] id: CHEBI:52347 name: 3-hydroxyicosanoic acid def: "A long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent." [] synonym: "3-hydroxyicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyeicosanoic acid" RELATED [ChEBI:] synonym: "3-hydroxyarachidic acid" RELATED [ChEBI:] synonym: "beta-hydroxyicosanoic acid" RELATED [ChEBI:] synonym: "beta-hydroxyachidic acid" RELATED [ChEBI:] synonym: "beta-hydroxyeicosanoic acid" RELATED [ChEBI:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XXKHCFPQYSMGCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11705470 "PubMed citation" xref: ChEBI:LMFA01050074 "LIPID MAPS instance" xref: Beilstein:1794299 "Beilstein Registry Number" is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:28822 is_a: CHEBI:59845 is_a: CHEBI:15904 [Term] id: CHEBI:60916 name: corynomycolic acid def: "A thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position." [] synonym: "synthetic mycolic acid" RELATED [ChEBI:] synonym: "3-hydroxy-2-tetradecyloctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mycolic acid (C32)" RELATED [ChEBI:] synonym: "C32H64O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUEQHYJSSUSIFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1807083 "Reaxys Registry Number" xref: CiteXplore:8885369 "PubMed citation" xref: CiteXplore:3004751 "PubMed citation" xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:25438 is_a: CHEBI:59845 [Term] id: CHEBI:60923 name: R. ruber mycolic acid def: "A forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position." [] synonym: "mycolic acid (C46)" RELATED [ChEBI:] synonym: "R. ruber mycolic acid (C46)" RELATED [ChEBI:] synonym: "3-hydroxy-2-tetradecyldotriacontanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H92O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXQWQBYCTXRSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:25438 is_a: CHEBI:59845 [Term] id: CHEBI:62583 name: mycolic acid analogue def: "Any 3-hydroxy fatty acid that is a synthetic analogue of a mycolic acid." [] synonym: "mycolic acid analogues" RELATED [ChEBI:] is_a: CHEBI:35819 is_a: CHEBI:59845 is_a: CHEBI:27283 [Term] id: CHEBI:62582 name: (2R)-2-\{(1R)-1-hydroxy-12-[(1S,2R)-2-\{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." [] synonym: "(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C78H152O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76-,77-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJPOZISPJYFURI-VJVVQYFQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62584 name: (2R)-2-\{(1R)-1-hydroxy-12-[(1R,2S)-2-\{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." [] synonym: "(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C78H152O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJPOZISPJYFURI-BWMTUFAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" xref: Reaxys:19502942 "Reaxys Registry Number" is_a: CHEBI:62583 [Term] id: CHEBI:62586 name: (2R)-2-\{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl\}hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." [] synonym: "(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H164O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,79-,80+,81+,83+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVKMSRXZEVQXKZ-KDCFMQBJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" xref: CiteXplore:19885800 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62587 name: (2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H164O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,83+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVKMSRXZEVQXKZ-PKFBDJRRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62588 name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C87H170O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,91)/t80-,81?,82-,83-,84-,86-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVNAMZNTINAEPO-YYDWZTKSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62590 name: (2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H168O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAIWMXAOKUXQTP-VYWHOSGGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" xref: Reaxys:10760841 "Reaxys Registry Number" is_a: CHEBI:62583 [Term] id: CHEBI:62591 name: (2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H168O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82-,83-,84-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAIWMXAOKUXQTP-MQCQKMNGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" xref: Reaxys:10760842 "Reaxys Registry Number" is_a: CHEBI:62583 [Term] id: CHEBI:62592 name: (2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H168O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82-,83-,84-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAIWMXAOKUXQTP-QEJDOUKDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62593 name: (2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H168O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82+,83+,84-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAIWMXAOKUXQTP-XAJBLSMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62594 name: (2R)-2-[(1R)-1-hydroxy-19-\{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl\}nonadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C88H174O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKMCKGUOFOKHPR-DYTYEKQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62595 name: (2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H166O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,82-,83+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQRWPROGZHUOSE-CGQPVWOFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19885805 "Reaxys Registry Number" xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62596 name: (2R)-2-[(1R)-1-hydroxy-16-\{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H166O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQRWPROGZHUOSE-ZTRAQNFOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" xref: Reaxys:19885803 "Reaxys Registry Number" is_a: CHEBI:62583 [Term] id: CHEBI:62597 name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C87H172O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81+,82-,83-,84-,85+,86-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQIFBMCPLMTMMN-GZMMDVSMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:62598 name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." [] synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C87H172O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81-,82-,83-,84-,85-,86-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQIFBMCPLMTMMN-BQAHLDFFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20875402 "PubMed citation" is_a: CHEBI:62583 [Term] id: CHEBI:52349 name: 3-hydroxytetracosanoic acid def: "A 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid." [] synonym: "3-hydroxylignoceric acid" RELATED [ChEBI:] synonym: "3-hydroxytetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H48O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h23,25H,2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVDLWGAAEYKXSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1800967 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01050214 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28866 is_a: CHEBI:59845 [Term] id: CHEBI:42539 name: (R)-3-hydroxytetradecanoic acid def: "A C14, long-chain hydroxy fatty acid which plays an intermediate role in fatty acid biosynthesis." [] synonym: "beta-hydroxytetradecanoic acid" RELATED [ChEBI:] synonym: "beta-hydroxymyristic acid" RELATED [ChEBI:] synonym: "(3R)-hydroxymyristic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxymyristic acid" RELATED [ChEBI:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRNZOYKSNPPBF-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3282417 "PubMed citation" xref: CiteXplore:3909795 "PubMed citation" xref: PDBeChem:FTT "PDBeChem" xref: LIPID MAPS:LMFA01050322 "LIPID MAPS instance" xref: Beilstein:1725373 "Beilstein Registry Number" is_a: CHEBI:24654 is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:28875 relationship: is_enantiomer_of CHEBI:37374 [Term] id: CHEBI:37374 name: (S)-3-hydroxytetradecanoic acid def: "A C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid." [] synonym: "(S)-3-hydroxymyristic acid" RELATED [ChEBI:] synonym: "3S-hydroxy-tetradecanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRNZOYKSNPPBF-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4667647 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050323 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28875 is_a: CHEBI:35969 relationship: is_enantiomer_of CHEBI:42539 is_a: CHEBI:24654 [Term] id: CHEBI:28932 name: laetisaric acid alt_id: CHEBI:20810 alt_id: CHEBI:6361 def: "A C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position." [] synonym: "sporogenic factor PsiB" RELATED [ChEBI:] synonym: "(8R,9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-(8R)-hydroxyoctadeca-9,12-dienoic acid" RELATED [ChEBI:] synonym: "(8R,9Z,12Z)-8-hydroxy-9,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "(8R)-8-hydroxylinoleic acid" RELATED [ChEBI:] synonym: "(R,Z,Z)-hydroxyoctadeca-9,12-dienoic acid" RELATED [ChEBI:] synonym: "laetisaric acid" EXACT [ChEBI:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKRXAPMQXXXXTD-QMEIEYGNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17774004 "PubMed citation" xref: CiteXplore:19286665 "PubMed citation" xref: Reaxys:4809212 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17351 is_a: CHEBI:24654 is_a: CHEBI:15904 is_a: CHEBI:26208 is_a: CHEBI:59202 [Term] id: CHEBI:542606 name: minquartynoic acid alt_id: CHEBI:546637 def: "A straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17." [] synonym: "(17S)-17-hydroxyoctadeca-9,11,13,15-tetraynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-minquartynoic acid" RELATED [ChEBI:] synonym: "(-)-minquartynoic acid" RELATED [ChEBI:] synonym: "(S)-17-hydroxy-9,11,13,15-octadecatetraynoic acid" RELATED [ChEBI:] synonym: "minquartic acid" RELATED [ChEBI:] synonym: "C18H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTWGWIOCIREVRF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123154-43-8 "CAS Registry Number" xref: Reaxys:8721623 "Reaxys Registry Number" xref: CiteXplore:11000043 "PubMed citation" xref: CiteXplore:11547419 "PubMed citation" xref: CiteXplore:12123365 "PubMed citation" is_a: CHEBI:59834 is_a: CHEBI:15904 relationship: has_role CHEBI:38068 is_a: CHEBI:25380 is_a: CHEBI:26208 is_a: CHEBI:59202 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22587 is_a: CHEBI:24654 [Term] id: CHEBI:15647 name: leukotriene B4 alt_id: CHEBI:25024 alt_id: CHEBI:6421 alt_id: CHEBI:10933 def: "A leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents." [] synonym: "5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "LTB4" RELATED [ChEBI:] synonym: "LTB4" RELATED [ChemIDplus:] synonym: "5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(5S,12R,6Z,8E,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5,12-Hete" RELATED [ChemIDplus:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-Dihete" RELATED [ChEBI:] synonym: "Leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71160-24-2 "CAS Registry Number" xref: Wikipedia:Leukotriene_B4 "Wikipedia" xref: ChEMBL:200700 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03020001 "LIPID MAPS instance" xref: CiteXplore:20400503 "PubMed citation" xref: CiteXplore:20529300 "PubMed citation" xref: Reaxys:4235309 "Reaxys Registry Number" xref: CiteXplore:6271967 "PubMed citation" xref: KEGG COMPOUND:C02165 "KEGG COMPOUND" xref: KEGG COMPOUND:71160-24-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:35972 is_a: CHEBI:25029 relationship: is_conjugate_acid_of CHEBI:57461 is_a: CHEBI:26208 is_a: CHEBI:24654 is_a: CHEBI:15904 [Term] id: CHEBI:15646 name: 20-hydroxy-leukotriene B4 alt_id: CHEBI:10932 alt_id: CHEBI:1293 alt_id: CHEBI:19796 def: "The 20-hydroxy derivative of leukotriene B4." [] synonym: "20-hydroxy-LTB4" RELATED [LIPID MAPS:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-OH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxy-leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "20-OH-LTB4" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020018 "LIPID MAPS instance" xref: ChEMBL:1117673 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04853 "KEGG COMPOUND" is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:15647 relationship: is_conjugate_acid_of CHEBI:57460 [Term] id: CHEBI:53027 name: Delta(6)-trans,Delta(8)-cis-leukotriene B4 def: "A leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents." [] synonym: "(5S,12R,6E,8Z,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "Delta(6)-trans,Delta(8)-cis-LTB4" RELATED [ChEBI:] synonym: "Delta(6)-trans,Delta(8)-cis-LTB4" RELATED [ChEBI:] synonym: "(6E,8Z)-LTB4" RELATED [ChEBI:] synonym: "5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z)-LTB4" RELATED [ChEBI:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-GEWAPNICSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8442969 "Beilstein Registry Number" is_a: CHEBI:25029 is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:24654 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:36275 name: HETE def: "Any monohydroxylated icosanoid having four double bonds." [] synonym: "hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "HETEs" RELATED [ChEBI:] synonym: "hydroxyeicosatetraenoic acids" RELATED [ChEBI:] xref: CiteXplore:17640979 "PubMed citation" xref: CiteXplore:12681244 "PubMed citation" xref: CiteXplore:11123211 "PubMed citation" is_a: CHEBI:23899 is_a: CHEBI:26208 is_a: CHEBI:27283 is_a: CHEBI:24654 [Term] id: CHEBI:28209 name: 5(S)-HETE alt_id: CHEBI:20581 alt_id: CHEBI:2068 def: "A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds." [] synonym: "6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-" RELATED [ChemIDplus:] synonym: "5-HETE" RELATED [ChemIDplus:] synonym: "5(S)-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(S)-(E,Z,Z,Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "5S-HETE" RELATED [LIPID MAPS:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5-HETE" RELATED [KEGG COMPOUND:] synonym: "5(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060002 "LIPID MAPS instance" xref: CiteXplore:3592413 "PubMed citation" xref: Reaxys:4691533 "Reaxys Registry Number" xref: CiteXplore:3460103 "PubMed citation" xref: ChemIDplus:70608-72-9 "CAS Registry Number" xref: Beilstein:4691533 "Beilstein Registry Number" xref: CiteXplore:10987416 "PubMed citation" xref: ChEMBL:374972 "ChEMBL COMPOUND" xref: KEGG COMPOUND:70608-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C04805 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36040 is_a: CHEBI:36275 [Term] id: CHEBI:34484 name: 8(R)-HETE def: "A HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds." [] synonym: "8R-HETE" RELATED [LIPID MAPS:] synonym: "(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "8(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8R)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(R)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUNAYAEIJYXRB-GTYUHVKWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3097019 "PubMed citation" xref: KEGG COMPOUND:C14824 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060021 "LIPID MAPS instance" xref: Reaxys:4688096 "Reaxys Registry Number" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34486 [Term] id: CHEBI:34486 name: 8(S)-HETE def: "A HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds." [] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "8(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "8(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "(S)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(8S)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4688095 "Reaxys Registry Number" xref: KEGG COMPOUND:C14776 "KEGG COMPOUND" xref: CiteXplore:20518620 "PubMed citation" xref: CiteXplore:3081276 "PubMed citation" xref: KEGG COMPOUND:98462-03-4 "CAS Registry Number" xref: Beilstein:4688095 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03060006 "LIPID MAPS instance" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34484 [Term] id: CHEBI:34495 name: 9(S)-HETE def: "A HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds." [] synonym: "(S)-(Z,E,Z,Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "9S-HETE" RELATED [LIPID MAPS:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "9(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "9(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "(S)-(Z,E,Z,Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C[C@H](O)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KATOYYZUTNAWSA-VBLHFSPLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8227260 "Reaxys Registry Number" xref: KEGG COMPOUND:C14779 "KEGG COMPOUND" xref: KEGG COMPOUND:107656-13-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03060027 "LIPID MAPS instance" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36232 [Term] id: CHEBI:34126 name: 11(R)-HETE def: "A HETE having an (11R)-hydroxy group and (5Z)-, (8Z)-, (12E)- and (14Z)-double bonds." [] synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(R)-11-hydroxy-eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(11R)-hydroxy-(5Z),(8Z),(12E),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "11(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "(R)-(Z,E,Z,Z)-11-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11R-HETE" RELATED [LIPID MAPS:] synonym: "11(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCZRCCHPLVMMJE-WXMXURGXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:73347-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14780 "KEGG COMPOUND" xref: Beilstein:5277419 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03060028 "LIPID MAPS instance" xref: CiteXplore:2495992 "PubMed citation" xref: Reaxys:5277419 "Reaxys Registry Number" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36302 [Term] id: CHEBI:34146 name: 12(S)-HETE def: "A HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds." [] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "12(S)-hydroxy-5,8,14(Z),10(E)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(12S)-12-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "12(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12S-HETE" RELATED [LIPID MAPS:] synonym: "12(S)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-LQWMCKPYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2517876 "PubMed citation" xref: CiteXplore:11756509 "PubMed citation" xref: KEGG COMPOUND:54397-83-0 "CAS Registry Number" xref: ChEMBL:1050142 "ChEMBL COMPOUND" xref: Reaxys:2656104 "Reaxys Registry Number" xref: CiteXplore:7492988 "PubMed citation" xref: LIPID MAPS:LMFA03060007 "LIPID MAPS instance" xref: CiteXplore:17963719 "PubMed citation" xref: CiteXplore:3026490 "PubMed citation" xref: KEGG COMPOUND:C14777 "KEGG COMPOUND" xref: Beilstein:2656104 "Beilstein Registry Number" is_a: CHEBI:36275 relationship: is_enantiomer_of CHEBI:34144 is_a: CHEBI:19138 [Term] id: CHEBI:34185 name: 19(S)-HETE def: "A HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14." [] synonym: "19(S)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "19(S)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "19(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "(19S)-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(19S,5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(19S)-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-(19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(19S)-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2837181 "PubMed citation" xref: Reaxys:9580694 "Reaxys Registry Number" xref: KEGG COMPOUND:79551-85-2 "CAS Registry Number" xref: Beilstein:3059697 "Beilstein Registry Number" xref: CiteXplore:10836982 "PubMed citation" xref: KEGG COMPOUND:C14749 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060074 "LIPID MAPS instance" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:34306 name: 20-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-HETE" EXACT [LIPID MAPS:] synonym: "(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hete" EXACT [ChemIDplus:] synonym: "20-HETE" EXACT [KEGG COMPOUND:] synonym: "20-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4693091 "Beilstein Registry Number" xref: KEGG COMPOUND:C14748 "KEGG COMPOUND" xref: KEGG COMPOUND:79551-86-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03060009 "LIPID MAPS instance" xref: ChemIDplus:79551-86-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:36306 relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:35868 is_a: CHEBI:36275 [Term] id: CHEBI:60943 name: 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid alt_id: CHEBI:119673 def: "A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds." [] synonym: "5-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5-hydroxy-6-trans-8,11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:] synonym: "(6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,11Z,14Z)-5-hydroxy-6,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5-OH 6t,8c,11c,14c-20:4" RELATED [ChEBI:] synonym: "5-hydroxy,6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIJOOYOSFUGPC-XTDASVJISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4691532 "Reaxys Registry Number" xref: CiteXplore:10987416 "PubMed citation" xref: ChEBI:LMFA03060084 "LIPID MAPS instance" is_a: CHEBI:36275 [Term] id: CHEBI:63579 name: 18-HETE alt_id: CHEBI:63997 def: "A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18." [] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-icosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "18-HETE" EXACT [LIPID MAPS:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PPCHNRUZQWLEMF-XBOCNYGYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6583346 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03060092 "LIPID MAPS instance" xref: ChemIDplus:133268-58-3 "CAS Registry Number" is_a: CHEBI:36275 relationship: is_conjugate_acid_of CHEBI:63590 relationship: has_functional_parent CHEBI:36306 [Term] id: CHEBI:64017 name: 15-HETE def: "A HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15." [] synonym: "15-hydroxy-5Z,8Z,11Z,13E-icosatetraenoic acid" RELATED [ChEBI:] synonym: "15-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-USWFWKISSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060087 "LIPID MAPS instance" xref: Reaxys:2470466 "Reaxys Registry Number" xref: ChEMBL:242882 "ChEMBL COMPOUND" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36035 [Term] id: CHEBI:63989 name: 15(R)-HETE def: "An optically active form of 15-HETE having 15(R)-configuration." [] synonym: "15R-HETE" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15R-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-UDQWCNDOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:104378 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03060030 "LIPID MAPS instance" xref: Reaxys:6484814 "Reaxys Registry Number" is_a: CHEBI:64017 relationship: is_enantiomer_of CHEBI:15558 [Term] id: CHEBI:15558 name: 15(S)-HETE alt_id: CHEBI:10824 alt_id: CHEBI:18507 alt_id: CHEBI:147 def: "An optically active form of 15-HETE having 15(S)-configuration.." [] synonym: "icomucret" RELATED INN [ChemIDplus:] synonym: "(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "15(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "15S-HETE" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2470466 "Beilstein Registry Number" xref: ChEMBL:693363 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03060001 "LIPID MAPS instance" xref: ChemIDplus:54845-95-3 "CAS Registry Number" xref: CiteXplore:11212240 "PubMed citation" xref: Reaxys:6125815 "Reaxys Registry Number" xref: CiteXplore:18494609 "PubMed citation" xref: KEGG COMPOUND:54845-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C04742 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57409 relationship: is_enantiomer_of CHEBI:63989 is_a: CHEBI:64017 [Term] id: CHEBI:63994 name: 16-HETE def: "A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16." [] synonym: "(5Z,8Z,11Z,14Z)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "16-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(all-cis)-16-hydroxy-5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(all-cis)-16-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=JEKNPVYFNMZRJG-UFINWASNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9285734 "Reaxys Registry Number" xref: ChemIDplus:128914-46-5 "CAS Registry Number" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 [Term] id: CHEBI:34162 name: 16(R)-HETE def: "An optically active form of 16-HETE having (16R)-configuration." [] synonym: "(all-cis)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(all-Z)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "16(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "16(R)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(16R,5Z,8Z,11Z,14Z)-16-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "16(R)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@@H](O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060069 "LIPID MAPS instance" xref: CiteXplore:14552765 "PubMed citation" xref: Reaxys:9287647 "Reaxys Registry Number" xref: CiteXplore:11126912 "PubMed citation" xref: KEGG COMPOUND:C14778 "KEGG COMPOUND" is_a: CHEBI:63994 [Term] id: CHEBI:63995 name: 17-HETE def: "A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17." [] synonym: "(all-cis)-17-hydroxy-5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "17-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(all-cis)-17-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-17-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=OPPIPPRXLIDJKN-JPURVOHMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128914-47-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03060091 "LIPID MAPS instance" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 [Term] id: CHEBI:63998 name: 19-HETE def: "A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 19." [] synonym: "19-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "19-hydroxy-5Z,8Z,11Z,14Z-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(all-cis)-19-hydroxy-5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-icosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-cis)-19-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=XFUXZHQUWPFWPR-TWVHMNNTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3059697 "Reaxys Registry Number" xref: ChemIDplus:79551-85-2 "CAS Registry Number" is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 [Term] id: CHEBI:19138 name: 12-HETE def: "A HETE that has formula C20H32O3." [] synonym: "12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12-hydroxy-5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36039 is_a: CHEBI:36275 [Term] id: CHEBI:34144 name: 12(R)-HETE def: "A HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds." [] synonym: "12R-HETE" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(R)-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12(R)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:] synonym: "12(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-ZYBDYUKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2517876 "PubMed citation" xref: LIPID MAPS:LMFA03060008 "LIPID MAPS instance" xref: ChEMBL:959709 "ChEMBL COMPOUND" xref: Reaxys:4234647 "Reaxys Registry Number" xref: CiteXplore:2495992 "PubMed citation" xref: CiteXplore:3026490 "PubMed citation" xref: KEGG COMPOUND:C14822 "KEGG COMPOUND" xref: CiteXplore:9044430 "PubMed citation" relationship: is_enantiomer_of CHEBI:34146 is_a: CHEBI:19138 [Term] id: CHEBI:53026 name: (5S,6S)-di-HETE def: "A leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents." [] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-(5S,6S)-dihydroxy-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyeicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5S,6S-DiHETE" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVZBUUTTYHTDRR-WAQVJNLQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060018 "LIPID MAPS instance" xref: Reaxys:5282507 "Reaxys Registry Number" is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:25029 is_a: CHEBI:24654 [Term] id: CHEBI:6498 name: lipoxin A4 def: "A C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds." [] synonym: "LXA4" RELATED [KEGG COMPOUND:] synonym: "(5S,6R,15S)-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "Lipoxin A4" EXACT [KEGG COMPOUND:] synonym: "5S,6R,15S-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "LXA4" RELATED [ChEBI:] synonym: "5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6R-LipoxinA4" RELATED [LIPID MAPS:] synonym: "5(S),6(R),15(S)-trihydroxyeicosa-7E,9E,11Z,13E-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "lipoxin A4" EXACT [ChEBI:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20959513 "PubMed citation" xref: CiteXplore:20833483 "PubMed citation" xref: LIPID MAPS:LMFA03040001 "LIPID MAPS instance" xref: CiteXplore:8690917 "PubMed citation" xref: CiteXplore:20435922 "PubMed citation" xref: Reaxys:4698639 "Reaxys Registry Number" xref: ChEMBL:505368 "ChEMBL COMPOUND" xref: CiteXplore:20950211 "PubMed citation" xref: CiteXplore:21263017 "PubMed citation" xref: KEGG COMPOUND:C06314 "KEGG COMPOUND" xref: CiteXplore:20802423 "PubMed citation" is_a: CHEBI:6497 is_a: CHEBI:24654 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:6499 name: lipoxin B4 def: "A C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds." [] synonym: "(5S,14R,6E,8Z,10E,12E,15S)-5,14,15-trihydroxy-6,8,10,12-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "LXB4" RELATED [KEGG COMPOUND:] synonym: "LipoxinB4" RELATED [LIPID MAPS:] synonym: "5,14,15-Thet" RELATED [ChemIDplus:] synonym: "LXB4" RELATED [ChEBI:] synonym: "Lipoxin B4" EXACT [KEGG COMPOUND:] synonym: "5S,14R,15S-8-cis-lipoxin B" RELATED [ChEBI:] synonym: "(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5(S),14(R)-lipoxin B4" RELATED [ChEBI:] synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,14R,15S-6,10,12-trans-8-cis-triHETE" RELATED [ChEBI:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8690917 "PubMed citation" xref: CiteXplore:9535221 "PubMed citation" xref: KEGG COMPOUND:C06315 "KEGG COMPOUND" xref: ChemIDplus:92950-25-9 "CAS Registry Number" xref: LIPID MAPS:LMFA03040002 "LIPID MAPS instance" xref: Reaxys:4707370 "Reaxys Registry Number" is_a: CHEBI:6497 is_a: CHEBI:26208 is_a: CHEBI:24654 is_a: CHEBI:15904 [Term] id: CHEBI:36201 name: trioxilin def: "Any icosatrienoic acid having three hydroxy groups." [] synonym: "trihydroxyeicosatrienoic acid" RELATED [ChEBI:] synonym: "trihydroxyicosatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-OH 20:3" RELATED [ChEBI:] synonym: "tri-OH C20:3" RELATED [ChEBI:] synonym: "trihydroxyeicosatrienoic acids" RELATED [ChEBI:] synonym: "trihydroxyicosatrienoic acids" RELATED [ChEBI:] synonym: "trioxilins" RELATED [ChEBI:] xref: CiteXplore:9540966 "PubMed citation" xref: CiteXplore:12909703 "PubMed citation" is_a: CHEBI:59202 is_a: CHEBI:26208 is_a: CHEBI:24654 is_a: CHEBI:15904 [Term] id: CHEBI:35032 name: trioxilin B3 def: "A trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents." [] synonym: "troxilin B3" RELATED [ChEBI:] synonym: "10,11S,12R-triOH all-cis-5,8,14-C20:3" RELATED [ChEBI:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "Trioxilin B3" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "10,11S,12R-triOH all-cis-5,8,14-20:3" RELATED [ChEBI:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOHNIXDAQODZKP-OZPSOFALSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14811 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090004 "LIPID MAPS instance" xref: CiteXplore:9540966 "PubMed citation" is_a: CHEBI:36201 relationship: has_functional_parent CHEBI:36202 [Term] id: CHEBI:36203 name: trioxilin A3 alt_id: CHEBI:9739 alt_id: CHEBI:35031 def: "A trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents." [] synonym: "(8,11R,12S)-OH 5c9t14t-20:3" RELATED [ChEBI:] synonym: "8,11,12-Teta" RELATED [ChemIDplus:] synonym: "(8,11R,12S)-OH 5c9t14t-C20:3" RELATED [ChEBI:] synonym: "(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,11R,12S-triOH 5c9t14c-20:3" RELATED [ChEBI:] synonym: "8,11R,12S-triOH 5c9t14c-C20:3" RELATED [ChEBI:] synonym: "Trioxilin A3" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-CIQDQOFUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9540966 "PubMed citation" xref: ChemIDplus:68860-46-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03090002 "LIPID MAPS instance" xref: CiteXplore:12909703 "PubMed citation" xref: KEGG COMPOUND:C14809 "KEGG COMPOUND" is_a: CHEBI:36201 relationship: has_functional_parent CHEBI:36037 [Term] id: CHEBI:64005 name: DHET def: "An icosanoid obtained by formal dihydroxylation across one of the double bonds of arachidonic acid." [] synonym: "DiHETrE" RELATED [ChEBI:] synonym: "dihydroxyeicosatrienoic acid" RELATED [ChEBI:] is_a: CHEBI:23899 is_a: CHEBI:24654 is_a: CHEBI:26208 is_a: CHEBI:35972 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:15904 [Term] id: CHEBI:63969 name: 11,12-DHET alt_id: CHEBI:34129 def: "A DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid." [] synonym: "11,12-Dihydroxyeicosatrienoic acid" RELATED [HMDB:] synonym: "(+/-)11,12-DiHETrE" RELATED [LIPID MAPS:] synonym: "11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11,12-DiHETrE" RELATED [SUBMITTER:] synonym: "11,12-DHET" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CC(O)C(O)C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=LRPPQRCHCPFBPE-KROJNAHFSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:192461-95-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03050008 "LIPID MAPS instance" xref: Reaxys:9871006 "Reaxys Registry Number" xref: HMDB:HMDB02314 "HMDB" xref: KEGG COMPOUND:C14774 "KEGG COMPOUND" is_a: CHEBI:64005 [Term] id: CHEBI:63970 name: 8,9-DHET alt_id: CHEBI:34489 def: "A DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid." [] synonym: "(+/-)8,9-DiHETrE" RELATED [LIPID MAPS:] synonym: "8,9-dihydroxyeicosatrienoic acid" RELATED [HMDB:] synonym: "8,9-dihydroxy-5Z,11Z,14Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "8,9-DiHETrE" RELATED [SUBMITTER:] synonym: "(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "8,9-DHET" EXACT [KEGG COMPOUND:] synonym: "(5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CC(O)C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=DCJBINATHQHPKO-TYAUOURKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9871378 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03050006 "LIPID MAPS instance" xref: HMDB:HMDB02311 "HMDB" xref: HMDB:192461-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C14773 "KEGG COMPOUND" is_a: CHEBI:64005 [Term] id: CHEBI:63966 name: 14,15-DHET def: "A DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid." [] synonym: "(5Z,8Z,11Z)-14,15-dihydroxyeicosa-5,8,11-trienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "(+/-)14,15-DiHETrE" RELATED [LIPID MAPS:] synonym: "14,15-dihydroxyeicosatrienoic acid" RELATED [HMDB:] synonym: "C20H34O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)C(O)C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=SYAWGTIVOGUZMM-ILYOTBPNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03050010 "LIPID MAPS instance" xref: KEGG COMPOUND:C14775 "KEGG COMPOUND" xref: HMDB:77667-09-5 "CAS Registry Number" xref: ChEMBL:102495 "ChEMBL COMPOUND" xref: HMDB:HMDB02265 "HMDB" xref: Reaxys:9871271 "Reaxys Registry Number" is_a: CHEBI:64005 [Term] id: CHEBI:63974 name: 5,6-DHET alt_id: CHEBI:34449 def: "A DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid." [] synonym: "5,6-DiHETrE" RELATED [SUBMITTER:] synonym: "(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+/-)5,6-DiHETrE" RELATED [LIPID MAPS:] synonym: "5,6-dihydroxy-8Z,11Z,14Z-icosatrienoic acid" RELATED [ChEBI:] synonym: "5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "(8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "5,6-DHET" EXACT [KEGG COMPOUND:] synonym: "C20H34O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CC(O)C(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=GFNYAPAJUNPMGH-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9694933 "PubMed citation" xref: HMDB:HMDB02343 "HMDB" xref: LIPID MAPS:LMFA03050004 "LIPID MAPS instance" xref: Reaxys:8580625 "Reaxys Registry Number" xref: HMDB:213382-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C14772 "KEGG COMPOUND" is_a: CHEBI:50860 is_a: CHEBI:64005 [Term] id: CHEBI:63977 name: 12S-HHTrE def: "A polyunsaturated fatty acid that consists of (5Z,8E,10E)heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent." [] synonym: "12S-HHT" RELATED [SUBMITTER:] synonym: "12-HHTrE" RELATED [LIPID MAPS:] synonym: "(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid" RELATED [LIPID MAPS:] synonym: "C17H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C\\C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUKJHGXXZWHSBG-WBGSEQOASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8340574 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03050002 "LIPID MAPS instance" is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:24654 relationship: has_functional_parent CHEBI:32365 [Term] id: CHEBI:63981 name: Delta(6)-trans-leukotriene B4 def: "A leukotriene that is the 6-trans-isomer of leukotriene B4." [] synonym: "5(S),12(R)-Dihydroxy-6,8,10,14-(trans,trans,trans,cis)-eicosatetraenoic acid" RELATED [HMDB:] synonym: "Delta(6)-trans-LT B4" RELATED [HMDB:] synonym: "(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5S,12R-dihydroxy-6E,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "6-trans-LTB4" RELATED [SUBMITTER:] synonym: "6-trans-leukotriene B4" RELATED [ChEBI:] synonym: "(6E,5S,12R)-Leukotriene B4" RELATED [HMDB:] synonym: "5S,12R-dihydroxy-6E,8E,10E,14Z-icosatetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C\\[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-UKNWISKWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6207822 "PubMed citation" xref: Reaxys:4235310 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03020013 "LIPID MAPS instance" xref: HMDB:HMDB05087 "HMDB" xref: HMDB:71652-82-9 "CAS Registry Number" is_a: CHEBI:25029 is_a: CHEBI:35972 is_a: CHEBI:24654 relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:63982 name: Delta(6)-trans-12-epi-leukotriene B4 def: "A leukotriene that is the 6-trans,12S-isomer of leukotriene B4." [] synonym: "6-trans-12-epi-Leukotriene B4" RELATED [LIPID MAPS:] synonym: "12-epi-Delta(6)-trans-leukotriene B4" RELATED [HMDB:] synonym: "(5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "(5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5S,12S-dihydroxy-6E,8E,10E,14Z-icosatetraenoic acid" RELATED [ChEBI:] synonym: "5(S),12(S)-Dihydroxy-6,8,10,14-(trans,trans,trans,cis)-eicosatetraenoic acid" RELATED [HMDB:] synonym: "5S,12S-dihydroxy-6E,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "6-trans-12-epi-LTB4" RELATED [SUBMITTER:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C\\C=C\\[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-CTOJTRLNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020014 "LIPID MAPS instance" xref: HMDB:71548-19-1 "CAS Registry Number" xref: HMDB:HMDB05088 "HMDB" xref: Reaxys:4696047 "Reaxys Registry Number" is_a: CHEBI:35972 is_a: CHEBI:25029 is_a: CHEBI:24654 is_a: CHEBI:26208 relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:15904 [Term] id: CHEBI:63990 name: 6-epi-lipoxin A4 def: "A C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds." [] synonym: "epi-LXA4" RELATED [LIPID MAPS:] synonym: "epi-lipoxin A4" RELATED [ChEBI:] synonym: "5S,6S-Lipoxin A4" RELATED [LIPID MAPS:] synonym: "5S,6S,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-epi-LXA4" RELATED [LIPID MAPS:] synonym: "C20H32O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXAQOQZEOGMIQS-UZDWIPAXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03040003 "LIPID MAPS instance" xref: Reaxys:4698642 "Reaxys Registry Number" is_a: CHEBI:24654 is_a: CHEBI:6497 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:63991 name: 15-epi-lipoxin B4 def: "A C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds." [] synonym: "5S,14R,15R-trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "15-epi-LXB4" RELATED [ChEBI:] synonym: "epi-LXB4" RELATED [LIPID MAPS:] synonym: "(5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epi-Lipoxin B4" RELATED [LIPID MAPS:] synonym: "C20H32O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVRTOKOJOMENI-SKYGSKSRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11480080 "Reaxys Registry Number" xref: ChEBI:LMFA03040007 "LIPID MAPS instance" is_a: CHEBI:24654 is_a: CHEBI:6497 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:27283 name: very long-chain fatty acid def: "A fatty acid which has a chain length greater than C22." [] synonym: "very long-chain fatty acids" RELATED [ChEBI:] synonym: "VLCFAs" RELATED [ChEBI:] synonym: "higher fatty acid" RELATED [ChEBI:] synonym: "VLCFA" RELATED [ChEBI:] xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance" is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:58950 [Term] id: CHEBI:28866 name: lignoceric acid alt_id: CHEBI:6458 alt_id: CHEBI:25467 def: "A C24 straight-chain saturated fatty acid." [] synonym: "Tetracosansaeure" RELATED [ChEBI:] synonym: "tetraeicosanoic acid" RELATED [ChEBI:] synonym: "tetracosanic acid" RELATED [ChEBI:] synonym: "tetracosoic acid" RELATED [ChEBI:] synonym: "n-tetracosanoic acid" RELATED [ChEBI:] synonym: "tetraicosanoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC:] synonym: "Lignozerinsaeure" RELATED [ChEBI:] synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracosanoic acid" RELATED [KEGG COMPOUND:] synonym: "Lignoceric acid" EXACT [KEGG COMPOUND:] synonym: "C24H48O2" RELATED FORMULA [ChEBI:] synonym: "C24H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:107095 "Gmelin Registry Number" xref: Beilstein:1728237 "Beilstein Registry Number" xref: Reaxys:1728237 "Reaxys Registry Number" xref: NIST Chemistry WebBook:557-59-5 "CAS Registry Number" xref: ChEMBL:750829 "ChEMBL COMPOUND" xref: KEGG COMPOUND:557-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C08320 "KEGG COMPOUND" xref: ChemIDplus:557-59-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01010024 "LIPID MAPS instance" is_a: CHEBI:27283 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:31014 [Term] id: CHEBI:52352 name: 3-oxotetracosanoic acid def: "A 3-oxo monocarboxylic acid that has formula C24H46O3." [] synonym: "3-oxotetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H46O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=LTCWTQLFMAJHBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1801531 "Beilstein Registry Number" xref: ChEBI:LMFA01060147 "LIPID MAPS instance" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28866 [Term] id: CHEBI:31009 name: cerotic acid def: "A 26-carbon, straight-chain, saturated fatty acid." [] synonym: "ceratinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hexacosansaeure" RELATED [ChEBI:] synonym: "n-C26:0" RELATED [ChEBI:] synonym: "n-hexacosanoic acid" RELATED [ChEBI:] synonym: "ceric acid" RELATED [ChEBI:] synonym: "cerylic acid" RELATED [ChEBI:] synonym: "hexaeicosanoic acid" RELATED [ChEBI:] synonym: "n-hexacosanoic acid" RELATED [ChEBI:] synonym: "cerinic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]24-COOH" RELATED [IUPAC:] synonym: "hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cerotic acid" EXACT [NIST Chemistry WebBook:] synonym: "C26:0" RELATED [ChEBI:] synonym: "hexacosoic acid" RELATED [ChEBI:] synonym: "C26H52O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1799681 "Reaxys Registry Number" xref: NIST Chemistry WebBook:506-46-7 "CAS Registry Number" xref: Beilstein:1799681 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010026 "LIPID MAPS instance" xref: ChEMBL:603461 "ChEMBL COMPOUND" xref: CiteXplore:1911873 "PubMed citation" xref: ChemIDplus:506-46-7 "CAS Registry Number" xref: Gmelin:374172 "Gmelin Registry Number" xref: CiteXplore:19135040 "PubMed citation" is_a: CHEBI:27283 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:31013 [Term] id: CHEBI:31001 name: montanic acid def: "A C28, very long straight-chain, saturated fatty acid." [] synonym: "octacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octacosanoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]26-COOH" RELATED [IUPAC:] synonym: "n-octaeicosanoic acid" RELATED [ChEBI:] synonym: "n-octacosanoic acid" RELATED [ChEBI:] synonym: "octacosoic acid" RELATED [ChEBI:] synonym: "octaeicosanoic acid" RELATED [ChEBI:] synonym: "Octacosansaeure" RELATED [ChEBI:] synonym: "Octacosancarbonsaeure" RELATED [ChEBI:] synonym: "C28H56O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1801616 "Beilstein Registry Number" xref: CiteXplore:2474624 "PubMed citation" xref: LIPID MAPS:LMFA01010028 "LIPID MAPS instance" xref: CiteXplore:15847942 "PubMed citation" xref: Reaxys:1801616 "Reaxys Registry Number" xref: ChemIDplus:506-48-9 "CAS Registry Number" is_a: CHEBI:27283 relationship: is_conjugate_acid_of CHEBI:31002 is_a: CHEBI:39418 [Term] id: CHEBI:31003 name: melissic acid def: "A C30, very long straight-chain, saturated fatty acid." [] synonym: "n-triacontanoic acid" RELATED [ChemIDplus:] synonym: "CH3-[CH2]28-COOH" RELATED [IUPAC:] synonym: "1-triacontanoic acid" RELATED [ChemIDplus:] synonym: "Triacontansaeure" RELATED [ChEBI:] synonym: "myricic acid" RELATED [ChEBI:] synonym: "triacontanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "triacontoic acid" RELATED [ChEBI:] synonym: "melissic acid" EXACT [ChemIDplus:] synonym: "C30H60O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:506-50-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01010030 "LIPID MAPS instance" xref: Beilstein:1803689 "Beilstein Registry Number" xref: Reaxys:1803689 "Reaxys Registry Number" xref: Gmelin:1622816 "Gmelin Registry Number" is_a: CHEBI:27283 relationship: is_conjugate_acid_of CHEBI:31004 is_a: CHEBI:39418 [Term] id: CHEBI:36032 name: tetracosenoic acid def: "Any C24 monounsaturated fatty acid containing one double bond." [] synonym: "tetracosenoic acids" RELATED [ChEBI:] synonym: "24:1" RELATED [ChEBI:] synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24:1" RELATED [ChEBI:] synonym: "C24H46O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:27283 is_a: CHEBI:59202 [Term] id: CHEBI:44247 name: nervonic acid alt_id: CHEBI:44244 alt_id: CHEBI:7526 def: "A tetracosenoic acid having a cis-double bond at position 15." [] synonym: "Nervonsaeure" RELATED [ChEBI:] synonym: "nervonoyl acid" RELATED [ChEBI:] synonym: "(Z)-tetracos-15-enoic acid" RELATED [ChEBI:] synonym: "Nervonic acid" EXACT [KEGG COMPOUND:] synonym: "selacholeic acid" RELATED [ChEBI:] synonym: "(15Z)-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-15-tetracosenoic acid" RELATED [CBN:] synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI:] synonym: "C24H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030092 "LIPID MAPS instance" xref: Reaxys:1728551 "Reaxys Registry Number" xref: ChEMBL:750106 "ChEMBL COMPOUND" xref: CiteXplore:9075193 "PubMed citation" xref: CiteXplore:12742544 "PubMed citation" xref: CiteXplore:16394593 "PubMed citation" xref: CiteXplore:21147856 "PubMed citation" xref: CiteXplore:8072429 "PubMed citation" xref: KEGG COMPOUND:506-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C08323 "KEGG COMPOUND" xref: Beilstein:1728551 "Beilstein Registry Number" xref: ChemIDplus:506-37-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:32392 is_a: CHEBI:36032 [Term] id: CHEBI:42394 name: tricosanoic acid alt_id: CHEBI:39419 alt_id: CHEBI:42392 def: "A very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid." [] synonym: "n-tricosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "tricosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1795192 "Beilstein Registry Number" xref: ChEMBL:750381 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2433-96-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010023 "LIPID MAPS instance" xref: ChemIDplus:2433-96-7 "CAS Registry Number" xref: PDBeChem:F23 "PDBeChem" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:39420 name: pentacosanoic acid def: "A very long-chain fatty acid that has formula C25H50O2." [] synonym: "pentacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWMPEAHGUXCSMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:506-38-7 "CAS Registry Number" xref: Beilstein:1797903 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:52985 name: 2-hexacosenoic acid def: "A C26 monounsaturated fatty acid with the double bond at the 2-position." [] synonym: "26:1, n-24" RELATED [ChEBI:] synonym: "hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacosensaeure" RELATED [ChEBI:] synonym: "C26:1, n-24" RELATED [ChEBI:] synonym: "Hexacosenoic acid" RELATED [ChemIDplus:] synonym: "1-Hexacosenoic acid" RELATED [ChemIDplus:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26444-07-5 "CAS Registry Number" is_a: CHEBI:25413 is_a: CHEBI:27283 is_a: CHEBI:59202 [Term] id: CHEBI:52984 name: trans-2-hexacosenoic acid def: "The trans-isomer of 2-hexacosenoic acid" [] synonym: "trans-hexacos-2-enoic acid" RELATED [ChEBI:] synonym: "(E)-2-hexacosenoic acid" RELATED [ChEBI:] synonym: "Hexacos-2t-ensaeure" RELATED [ChEBI:] synonym: "(2E)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-hexacos-2-enoic acid" RELATED [ChEBI:] synonym: "trans-2-Hexacosensaeure" RELATED [ChEBI:] synonym: "26:1, n-24 trans" RELATED [ChEBI:] synonym: "hexacos-2t-enoic acid" RELATED [ChEBI:] synonym: "C26:1, n-24 trans" RELATED [ChEBI:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-OCOZRVBESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1714185 "Reaxys Registry Number" xref: Beilstein:1714185 "Beilstein Registry Number" xref: CiteXplore:4351782 "PubMed citation" is_a: CHEBI:52985 [Term] id: CHEBI:52986 name: cis-2-hexacosenoic acid def: "The cis-isomer of 2-hexacosenoic acid" [] synonym: "(Z)-hexacos-2-enoic acid" RELATED [ChEBI:] synonym: "(2Z)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacos-2c-ensaeure" RELATED [ChEBI:] synonym: "cis-hexacos-2-enoic acid" RELATED [ChEBI:] synonym: "C26:1, n-24 cis" RELATED [ChEBI:] synonym: "(2Z)-2-hexacosenoic acid" RELATED [ChEBI:] synonym: "hexacos-2c-enoic acid" RELATED [ChEBI:] synonym: "26:1, n-24 cis" RELATED [ChEBI:] synonym: "cis-2-Hexacosensaeure" RELATED [ChEBI:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24-" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-IZHYLOQSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4351782 "PubMed citation" is_a: CHEBI:52985 [Term] id: CHEBI:63954 name: ionomycin def: "A very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes." [] synonym: "(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H72O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C\\C[C@@H](C)C[C@@H](C)C(\\O)=C\\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGHMRUGBZOYCAA-ADZNBVRBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:566812 "ChEMBL COMPOUND" xref: CiteXplore:19079959 "PubMed citation" xref: ChemIDplus:56092-81-0 "CAS Registry Number" xref: CiteXplore:19496091 "PubMed citation" xref: Reaxys:3642126 "Reaxys Registry Number" xref: Patent:US3873693 "Patent" is_a: CHEBI:33823 is_a: CHEBI:37406 is_a: CHEBI:27283 is_a: CHEBI:26208 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:22986 [Term] id: CHEBI:59202 name: straight-chain fatty acid def: "Any fatty acid whose skeletal carbon atoms form an unbranched open chain." [] synonym: "straight-chain fatty acids" RELATED [ChEBI:] is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:59203 [Term] id: CHEBI:36033 name: icosatetraenoic acid def: "Any entity whose structure comprises icosanoic acid having four C=C double bonds in any positions." [] synonym: "icosatetraenoic acid" EXACT [ChEBI:] synonym: "20:4" RELATED [ChEBI:] synonym: "eicosatetraenoic acid" RELATED [ChEBI:] synonym: "icosatetraenoic acids" RELATED [ChEBI:] synonym: "C20:4" RELATED [ChEBI:] synonym: "eicosatetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59202 relationship: is_conjugate_acid_of CHEBI:62920 is_a: CHEBI:15904 [Term] id: CHEBI:36035 name: icosa-5,8,11,13-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 13." [] synonym: "5,8,11,13-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "C20:4, n-7,9,12,15" RELATED [ChEBI:] synonym: "icosa-5,8,11,13-tetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-5,8,11,13-tetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "5,8,11,13-icosatetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5,8,11,13-icosatetraenoic acids" RELATED [ChEBI:] synonym: "20:4, n-7,9,12,15" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJAXPCZCTKDWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15628 name: 15(S)-HPETE alt_id: CHEBI:18595 alt_id: CHEBI:36041 alt_id: CHEBI:758 alt_id: CHEBI:19152 alt_id: CHEBI:10920 alt_id: CHEBI:18594 def: "The (S)-enantiomer of 15-HPETE." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15S-HpETE" RELATED [LIPID MAPS:] synonym: "15-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "15(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [UniProt:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1130464 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03060014 "LIPID MAPS instance" xref: KEGG COMPOUND:C05966 "KEGG COMPOUND" is_a: CHEBI:24644 relationship: is_conjugate_acid_of CHEBI:57446 relationship: has_functional_parent CHEBI:36035 [Term] id: CHEBI:36038 name: icosa-7,9,11,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 7, 9, 11 and 14." [] synonym: "C18:4 n-6,9,11,13" RELATED [ChEBI:] synonym: "eicosa-7,9,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "7,9,11,14-18:4" RELATED [ChEBI:] synonym: "7,9,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "icosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,9,11,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "7,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "7,9,11,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "icosa-7,9,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDCGSBZGVNFCSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15650 name: leukotriene E4 alt_id: CHEBI:18612 alt_id: CHEBI:261 alt_id: CHEBI:10936 alt_id: CHEBI:6424 alt_id: CHEBI:25027 def: "A leukotriene that has formula C23H37NO5S." [] synonym: "5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "LTE4" RELATED [KEGG COMPOUND:] synonym: "C23H37NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTZRAYGBFWZKMX-FRFVZSDQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020002 "LIPID MAPS instance" xref: ChEMBL:555238 "ChEMBL COMPOUND" xref: ChemIDplus:75715-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C05952 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:35868 is_a: CHEBI:25029 relationship: is_conjugate_acid_of CHEBI:57462 [Term] id: CHEBI:16978 name: leukotriene C4 alt_id: CHEBI:6422 alt_id: CHEBI:14504 alt_id: CHEBI:25025 def: "A leukotriene that has formula C30H47N3O9S." [] synonym: "5S,6R-Ltc(sub 4)" RELATED [ChemIDplus:] synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "LTC4" RELATED [LIPID MAPS:] synonym: "LTC (sub 4)" RELATED [ChemIDplus:] synonym: "5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "L-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "LTC4" RELATED [ChEBI:] synonym: "Leukotriene C4" EXACT [KEGG COMPOUND:] synonym: "C30H47N3O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020003 "LIPID MAPS instance" xref: ChEMBL:555236 "ChEMBL COMPOUND" xref: ChemIDplus:72025-60-6 "CAS Registry Number" xref: KEGG COMPOUND:72025-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C02166 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 relationship: is_conjugate_acid_of CHEBI:57973 is_a: CHEBI:25029 [Term] id: CHEBI:28666 name: leukotriene D4 alt_id: CHEBI:25026 alt_id: CHEBI:6423 def: "A leukotriene that has formula C25H40N2O6S." [] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "Leukotriene D4" EXACT [KEGG COMPOUND:] synonym: "LTD4" RELATED [KEGG COMPOUND:] synonym: "C25H40N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEESKJGWJFYOOK-IJHYULJSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03020006 "LIPID MAPS instance" xref: ChEMBL:154759 "ChEMBL COMPOUND" xref: ChemIDplus:73836-78-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:36038 relationship: is_conjugate_acid_of CHEBI:63166 is_a: CHEBI:25029 [Term] id: CHEBI:27491 name: leukotriene F4 alt_id: CHEBI:25028 alt_id: CHEBI:6425 def: "A leukotriene that has formula C28H44N2O8S." [] synonym: "5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukotriene F-4" RELATED [ChemIDplus:] synonym: "Leukotriene F4" EXACT [KEGG COMPOUND:] synonym: "LTF4" RELATED [KEGG COMPOUND:] synonym: "C28H44N2O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYSODLWHFWCFLV-MVZIKBKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83851-42-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03020009 "LIPID MAPS instance" xref: KEGG COMPOUND:C06462 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:25029 [Term] id: CHEBI:36039 name: icosa-5,8,10,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 8, 10 and 14." [] synonym: "C18:4, n-6,10,12,15" RELATED [ChEBI:] synonym: "5,8,10,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "5,8,10,14-18:4" RELATED [ChEBI:] synonym: "icosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,10,14-tetraenoic acids" RELATED [ChEBI:] synonym: "5,8,10,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-5,8,10,14-tetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-13,15-16H,2-5,8-9,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRVOHYJWSYEIDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15626 name: 12(S)-HPETE alt_id: CHEBI:250 alt_id: CHEBI:18593 alt_id: CHEBI:19137 alt_id: CHEBI:10907 alt_id: CHEBI:740 def: "The (S)-enantiomer of 12-HPETE." [] synonym: "Arachidonic acid omega-9 hydroperoxide" RELATED [ChemIDplus:] synonym: "12-Hpete" RELATED [ChemIDplus:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-HpETE" RELATED [LIPID MAPS:] synonym: "12-Oohete" RELATED [ChemIDplus:] synonym: "omega-9 Hpaa" RELATED [ChemIDplus:] synonym: "omega-9-Hydroperoxyarachidonic acid" RELATED [ChemIDplus:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [UniProt:] synonym: "12-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:971695 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA03060013 "LIPID MAPS instance" xref: LIPID MAPS:LMFA03060042 "LIPID MAPS instance" xref: ChemIDplus:67675-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C05965 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36039 relationship: is_enantiomer_of CHEBI:34145 relationship: is_conjugate_acid_of CHEBI:57444 is_a: CHEBI:24644 [Term] id: CHEBI:34145 name: 12(R)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "12(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14812 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060070 "LIPID MAPS instance" is_a: CHEBI:24644 relationship: is_enantiomer_of CHEBI:15626 relationship: has_functional_parent CHEBI:36039 [Term] id: CHEBI:36040 name: icosa-6,8,11,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 6, 8, 11 and 14." [] synonym: "icosa-6,8,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "6,8,11,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "C18:4, n-6,9,12,14" RELATED [ChEBI:] synonym: "icosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8,11,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "6,8,11,14-18:4" RELATED [ChEBI:] synonym: "6,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "6,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-6,8,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=DWPVTYBWOACIHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15632 name: 5(S)-HPETE alt_id: CHEBI:20573 alt_id: CHEBI:18601 alt_id: CHEBI:2061 alt_id: CHEBI:10924 alt_id: CHEBI:60942 def: "An icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group." [] synonym: "5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-icosatetraenoic acid" RELATED [ChEBI:] synonym: "5S-HpETE" RELATED [LIPID MAPS:] synonym: "(S)-5-HPETE" RELATED [ChEBI:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "5(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" RELATED [UniProt:] synonym: "5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060012 "LIPID MAPS instance" xref: ChemIDplus:71774-08-8 "CAS Registry Number" xref: Reaxys:5282501 "Reaxys Registry Number" xref: ChEMBL:1222074 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05356 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57450 is_a: CHEBI:24644 relationship: has_functional_parent CHEBI:36040 [Term] id: CHEBI:36042 name: icosa-5,9,11,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 9, 11 and 14." [] synonym: "5,9,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "C18:4, n-6,9,11,15" RELATED [ChEBI:] synonym: "eicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5,9,11,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "5,9,11,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "5,9,11,14-18:4" RELATED [ChEBI:] synonym: "eicosa-5,9,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "5,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,9,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "icosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFURHAYMCAHOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15629 name: 8(R)-HPETE alt_id: CHEBI:251 alt_id: CHEBI:10921 alt_id: CHEBI:18596 def: "The (R)-enantiomer of 8-HPETE." [] synonym: "8R-HpETE" RELATED [LIPID MAPS:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [UniProt:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-GTYUHVKWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03060037 "LIPID MAPS instance" xref: KEGG COMPOUND:C04822 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34487 relationship: is_conjugate_acid_of CHEBI:57447 is_a: CHEBI:24644 [Term] id: CHEBI:34487 name: 8(S)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14823 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060073 "LIPID MAPS instance" is_a: CHEBI:24644 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:15629 [Term] id: CHEBI:36045 name: icosa-6,8,10,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 6, 8, 10 and 14." [] synonym: "6,8,10,14-18:4" RELATED [ChEBI:] synonym: "icosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8,10,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-6,8,10,14-tetraenoic acids" RELATED [ChEBI:] synonym: "icosa-6,8,10,14-tetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "6,8,10,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "C18:4, n-6,10,12,14" RELATED [ChEBI:] synonym: "6,8,10,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDAIQLQFUMSCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:36232 name: icosa-5,7,11,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 7, 11 and 14." [] synonym: "eicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "5,7,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-5,7,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "C18:4, n-6,9,13,15" RELATED [ChEBI:] synonym: "icosa-5,7,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "5,7,11,14-18:4" RELATED [ChEBI:] synonym: "5,7,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5,7,11,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "5,7,11,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "icosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=YRXMSYDYSCKHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:34497 name: 9(S)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIYCOTUUWOESJK-VBLHFSPLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14821 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060072 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36232 is_a: CHEBI:24644 [Term] id: CHEBI:36302 name: icosa-5,8,12,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14." [] synonym: "icosa-5,8,12,14-tetraenoic acids" RELATED [ChEBI:] synonym: "5,8,12,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "5,8,12,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "5,8,12,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-5,8,12,14-tetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "C18:4, n-6,8,12,15" RELATED [ChEBI:] synonym: "icosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8,12,14-18:4" RELATED [ChEBI:] synonym: "5,8,12,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=MTNWQVQXYXBHKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:34127 name: 11(R)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "11(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14820 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060071 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36302 is_a: CHEBI:24644 [Term] id: CHEBI:36306 name: icosa-5,8,11,14-tetraenoic acid def: "Any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14." [] synonym: "5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "eicosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "5,8,11,14-icosatetraenoic acids" RELATED [ChEBI:] synonym: "5,8,11,14-eicosatetraenoic acids" RELATED [ChEBI:] synonym: "eicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI:] synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20:4, n-6,9,12,15" RELATED [ChEBI:] synonym: "5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "5,8,11,14-20:4" RELATED [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15843 name: arachidonic acid alt_id: CHEBI:40501 alt_id: CHEBI:2799 alt_id: CHEBI:22608 def: "A C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arachidonsaeure" RELATED [ChEBI:] synonym: "ARA" RELATED [ChEBI:] synonym: "AA" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "ARACHIDONIC ACID" EXACT [PDBeChem:] synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "Arachidonic acid" EXACT [KEGG COMPOUND:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116437 "ChEMBL COMPOUND" xref: CiteXplore:18973997 "PubMed citation" xref: CiteXplore:2820055 "PubMed citation" xref: Beilstein:1913991 "Beilstein Registry Number" xref: ChemIDplus:506-32-1 "CAS Registry Number" xref: Gmelin:58972 "Gmelin Registry Number" xref: NIST Chemistry WebBook:506-32-1 "CAS Registry Number" xref: PDBeChem:ACD "PDBeChem" xref: KEGG COMPOUND:C00219 "KEGG COMPOUND" xref: KEGG COMPOUND:506-32-1 "CAS Registry Number" xref: LIPID MAPS:LMFA01030001 "LIPID MAPS instance" is_a: CHEBI:23899 is_a: CHEBI:36306 relationship: has_parent_hydride CHEBI:37834 is_a: CHEBI:36009 is_a: CHEBI:15904 relationship: is_conjugate_acid_of CHEBI:32395 [Term] id: CHEBI:34071 name: 1-arachidonoyl-sn-glycerol def: "A 1-acyl-sn-glycerol that has formula C23H38O4." [] synonym: "1-Arachidonoylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-Arachidonoyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCPCOKIYJYGMDN-HUDVFFLJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9806383 "Beilstein Registry Number" xref: KEGG COMPOUND:C13857 "KEGG COMPOUND" xref: ChEMBL:302403 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:64683 [Term] id: CHEBI:6497 name: lipoxin def: "A nonclassic icosanoid and signalling molecule that has four conjugated double bonds and is derived from arachidonic acid." [] synonym: "lipoxins" RELATED [ChEBI:] synonym: "LX" RELATED [ChEBI:] xref: CiteXplore:16125378 "PubMed citation" xref: CiteXplore:11478982 "PubMed citation" xref: LIPID MAPS:LMFA0304 "LIPID MAPS class" xref: CiteXplore:12239238 "PubMed citation" relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:61703 [Term] id: CHEBI:36220 name: lipoxin C4 def: "A lipoxin that has formula C30H47N3O10S." [] synonym: "15-OH-Ltc3" RELATED [ChemIDplus:] synonym: "5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (1R-(1R*,1(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "15(S)-hydroxy-Delta(13)-trans-leukotriene C3" RELATED [ChEBI:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Hydroxy-delta-13-leukotriene C3" RELATED [ChemIDplus:] synonym: "LXC4" RELATED [ChEBI:] synonym: "C30H47N3O10S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYCIJLWHNZKKBC-MTFYIJSJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85951-62-8 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:36221 name: lipoxin D4 def: "A lipoxin that has formula C25H40N2O7S." [] synonym: "LXD4" RELATED [ChEBI:] synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-L-cysteinyl)-, (1R-(1R*(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "C25H40N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBZUEDFBRKNTOQ-VPZYMNCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85994-54-3 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:36222 name: lipoxin E4 def: "A lipoxin that has formula C23H37NO6S." [] synonym: "LXE4" RELATED [ChEBI:] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "7,9,11,13-Eicosatetraenoic acid, 6-((2-amino-2-carboxyethyl)thio)-5,15-dihydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,13E,15R*))-" RELATED [ChemIDplus:] synonym: "Lipoxin E4" EXACT [ChemIDplus:] synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVXVULITEYDTNN-HGCWDHQMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85963-48-0 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:2341 name: AACOCF3 def: "An organofluorine compound that has formula C21H31F3O." [] synonym: "Arachidonyltrifluoromethane" RELATED [ChemIDplus:] synonym: "AACOCF3" EXACT [KEGG COMPOUND:] synonym: "Arachidonic acid trifluoromethyl ketone" RELATED [ChemIDplus:] synonym: "(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Arachidonyl trifluoromethyl ketone" RELATED [ChemIDplus:] synonym: "C21H31F3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWROONZUDKYKG-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01397 "KEGG COMPOUND" xref: ChemIDplus:149301-79-1 "CAS Registry Number" xref: ChEMBL:138208 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:37143 relationship: has_role CHEBI:50469 [Term] id: CHEBI:52392 name: 2-arachidonoylglycerol alt_id: CHEBI:52365 alt_id: CHEBI:34261 def: "An endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol." [] synonym: "2-AG" RELATED [SUBMITTER:] synonym: "1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Arachidonoylglycerol" EXACT [KEGG COMPOUND:] synonym: "2-Ara-Gl" RELATED [ChemIDplus:] synonym: "2-Arachidonoyl-glycerol" RELATED [ChemIDplus:] synonym: "2-Arachidonyl-glycerol" RELATED [ChemIDplus:] synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CO)(CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:302518 "ChEMBL COMPOUND" xref: ChemIDplus:53847-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C13856 "KEGG COMPOUND" is_a: CHEBI:17389 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:64014 name: (5Z,8Z,10E,12E)-icosatetraenoic acid def: "An icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer)." [] synonym: "(5Z,8Z,10E,12E)-eicosa-5,8,10,12-tetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12E)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,12E)-icosatetraenoic acid" EXACT [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-13,15-16H,2-7,14,17-19H2,1H3,(H,21,22)/b9-8+,11-10+,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=JUGGNIDAHVQZBH-XLGBQZCCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:63986 name: eoxin E4 def: "A leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid." [] synonym: "15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "14,15-Leukotriene E4" RELATED [SUBMITTER:] synonym: "14,15-LTE4" RELATED [SUBMITTER:] synonym: "EXE4" RELATED [SUBMITTER:] synonym: "(5Z,8Z,10E,12E,14R,15S)-14-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-15-hydroxyicosa-5,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H37NO5S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJNENVYAVKECZ-HRXVJLLUSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2008001079 "Patent" xref: Reaxys:19521974 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03020033 "LIPID MAPS instance" xref: Patent:US2009247634 "Patent" is_a: CHEBI:25029 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:64014 [Term] id: CHEBI:63985 name: eoxin D4 def: "A leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid." [] synonym: "S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "14,15-Leukotriene D4" RELATED [SUBMITTER:] synonym: "15S-hydroxy,14R-(S-cysteinylglycinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "14,15-LTD4" RELATED [SUBMITTER:] synonym: "EXD4" RELATED [SUBMITTER:] synonym: "C25H40N2O6S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTLPEVGZIRJOA-SPCGXPCUSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2008001079 "Patent" xref: Reaxys:5662543 "Reaxys Registry Number" xref: LIPID MAPS:LMFA03020032 "LIPID MAPS instance" xref: Patent:US2009247634 "Patent" is_a: CHEBI:25029 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:64014 [Term] id: CHEBI:36023 name: vaccenic acid def: "An octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations." [] synonym: "18:1 (11)" RELATED [ChEBI:] synonym: "Delta(11)-Octadecensaeure" RELATED [ChEBI:] synonym: "Octadec-11-ensaeure" RELATED [ChEBI:] synonym: "18:1 (n-7)" RELATED [ChEBI:] synonym: "11-octadecenoic acid" RELATED [ChEBI:] synonym: "octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18:1 (n-7)" RELATED [ChEBI:] synonym: "C18:1 (11)" RELATED [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726564 "Reaxys Registry Number" xref: Beilstein:1726564 "Beilstein Registry Number" is_a: CHEBI:25634 relationship: is_conjugate_acid_of CHEBI:50498 is_a: CHEBI:59202 [Term] id: CHEBI:28727 name: trans-vaccenic acid alt_id: CHEBI:27260 alt_id: CHEBI:9918 def: "The trans- isomer of vaccenic acid." [] synonym: "18:1 trans-11" RELATED [ChEBI:] synonym: "(E)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "C18:1 trans-11" RELATED [ChEBI:] synonym: "(11E)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "TVA" RELATED [ChEBI:] synonym: "11(E)-vaccenic acid" RELATED [ChEBI:] synonym: "trans-octadec-11-enoic acid" RELATED [ChEBI:] synonym: "octadec-11(E)-enoic acid" RELATED [ChEBI:] synonym: "trans-11-Octadecensaeure" RELATED [ChEBI:] synonym: "Vaccenic acid" RELATED [KEGG COMPOUND:] synonym: "trans-11-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(11E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030077 "LIPID MAPS instance" xref: Reaxys:1726566 "Reaxys Registry Number" xref: NIST Chemistry WebBook:693-72-1 "CAS Registry Number" xref: Beilstein:1726566 "Beilstein Registry Number" xref: CiteXplore:19923390 "PubMed citation" xref: CiteXplore:18275620 "PubMed citation" xref: ChemIDplus:693-72-1 "CAS Registry Number" xref: CiteXplore:15465769 "PubMed citation" xref: KEGG COMPOUND:C08367 "KEGG COMPOUND" xref: KEGG COMPOUND:693-72-1 "CAS Registry Number" is_a: CHEBI:36023 relationship: is_conjugate_acid_of CHEBI:30828 [Term] id: CHEBI:50464 name: cis-vaccenic acid alt_id: CHEBI:30826 alt_id: CHEBI:46425 def: "The cis- isomer of vaccenic acid." [] synonym: "cis-11-octadecenoic acid" RELATED [ChEBI:] synonym: "asclepic acid" RELATED [EuroFIR:] synonym: "cis-octadec-11-enoic acid" RELATED [ChEBI:] synonym: "trans-11-Octadecensaeure" RELATED [ChEBI:] synonym: "(Z)-octadec-11-enoic acid" RELATED [ChEBI:] synonym: "(11Z)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "VACCENIC ACID" RELATED [PDBeChem:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030076 "LIPID MAPS instance" xref: Reaxys:1726565 "Reaxys Registry Number" xref: CiteXplore:7050094 "PubMed citation" xref: NIST Chemistry WebBook:506-17-2 "CAS Registry Number" xref: ChemIDplus:506-17-2 "CAS Registry Number" xref: Beilstein:1726565 "Beilstein Registry Number" xref: PDBeChem:VCA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:30827 is_a: CHEBI:36023 [Term] id: CHEBI:25048 name: linolenic acid def: "Any of two trienoic essential fatty acids; a nutrient essential to the formation of prostaglandins. Also used in making paints and synthetic resins." [] synonym: "C18:3" RELATED [ChEBI:] synonym: "Linolensaeure" RELATED [ChEBI:] synonym: "linolenic acids" RELATED [ChEBI:] is_a: CHEBI:25633 is_a: CHEBI:59202 [Term] id: CHEBI:27432 name: alpha-linolenic acid alt_id: CHEBI:43891 alt_id: CHEBI:22462 alt_id: CHEBI:10298 def: "A C18, omega-3 essential fatty acid with cis-double bonds at positions 9, 12 and 15. Shown to have antithrombotic effect." [] synonym: "alpha-linolenic acid" EXACT [NIST Chemistry WebBook:] synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "ALA" RELATED [ChEBI:] synonym: "(9,12,15)-linolenic acid" RELATED [CBN:] synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "linolenic acid" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "ALPHA-LINOLENIC ACID" EXACT [PDBeChem:] synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00132 "DrugBank" xref: Beilstein:1727693 "Beilstein Registry Number" xref: ChemIDplus:463-40-1 "CAS Registry Number" xref: Gmelin:57558 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-40-1 "CAS Registry Number" xref: LIPID MAPS:LMFA01030152 "LIPID MAPS instance" xref: CiteXplore:10232625 "PubMed citation" xref: ChEMBL:104370 "ChEMBL COMPOUND" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:19269799 "PubMed citation" xref: PDBeChem:LNL "PDBeChem" xref: KEGG COMPOUND:463-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C06427 "KEGG COMPOUND" is_a: CHEBI:25681 relationship: is_conjugate_acid_of CHEBI:32387 relationship: is_conjugate_acid_of CHEBI:528881 is_a: CHEBI:25048 [Term] id: CHEBI:32388 name: alpha-linolenoyl group synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(9,12,15)-linolenoyl" RELATED [CBN:] synonym: "linolenoyl" RELATED [ChEBI:] synonym: "alphaLnn" RELATED [CBN:] synonym: "alpha-linolenoyl" RELATED [ChEBI:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27432 is_a: CHEBI:24433 [Term] id: CHEBI:28661 name: gamma-linolenic acid alt_id: CHEBI:24197 alt_id: CHEBI:10573 def: "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12." [] synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(6,9,12)-linolenic acid" RELATED [CBN:] synonym: "6-cis,9-cis,12-cis-octadecatrienoic acid" RELATED [ChEBI:] synonym: "18:3 (n-6)" RELATED [ChEBI:] synonym: "C18:3 (n-6)" RELATED [ChEBI:] synonym: "gamolenic acid" RELATED [ChemIDplus:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadeca-6,9,12-triensaeure" RELATED [ChEBI:] synonym: "gamma-Linolensaeure" RELATED [ChEBI:] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "GLA" RELATED [ChEBI:] synonym: "gamoleic acid" RELATED [ChEBI:] synonym: "C18:3, n-6,9,12 all-cis" RELATED [ChEBI:] synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "gamma-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1712253 "Beilstein Registry Number" xref: ChEMBL:603630 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01030141 "LIPID MAPS instance" xref: Reaxys:1712253 "Reaxys Registry Number" xref: CiteXplore:9732298 "PubMed citation" xref: NIST Chemistry WebBook:506-26-3 "CAS Registry Number" xref: CiteXplore:11385052 "PubMed citation" xref: KEGG COMPOUND:506-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C06426 "KEGG COMPOUND" is_a: CHEBI:36009 relationship: is_conjugate_acid_of CHEBI:32391 is_a: CHEBI:25048 [Term] id: CHEBI:32390 name: gamma-linolenoyl group synonym: "gamma-linolenoyl" RELATED [ChEBI:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(6,9,12)-linolenoyl" RELATED [CBN:] synonym: "gammaLnn" RELATED [CBN:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28661 is_a: CHEBI:24433 [Term] id: CHEBI:37810 name: octadecatetraenoic acid def: "A polyunsaturated fatty acid whose structure contains double bonds at any four positions of an 18-carbon straight chain." [] synonym: "octadecatetraenoic acids" RELATED [ChEBI:] synonym: "18:4" RELATED [ChEBI:] synonym: "C18:4" RELATED [ChEBI:] xref: CiteXplore:20479962 "PubMed citation" is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:59202 [Term] id: CHEBI:32408 name: parinaric acid def: "An octadecatetraenoic acid containing a conjugated system of double bonds at positions 9, 11, 13 and 15." [] synonym: "18:4 (n-3)" RELATED [ChEBI:] synonym: "9,11,13,15-octadecatetraenoic acid" RELATED [ChemIDplus:] synonym: "C18:4 (n-3)" RELATED [ChEBI:] synonym: "octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "parinaric acids" RELATED [ChEBI:] synonym: "parinaric acid" EXACT [ChemIDplus:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CCC=CC=CC=CC=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7007869 "PubMed citation" xref: CiteXplore:3718970 "PubMed citation" xref: ChemIDplus:18427-44-6 "CAS Registry Number" xref: Reaxys:14517902 "Reaxys Registry Number" xref: CiteXplore:1869548 "PubMed citation" xref: CiteXplore:2765524 "PubMed citation" is_a: CHEBI:37810 [Term] id: CHEBI:32409 name: cis-parinaric acid def: "The (9Z,11E,13E,15Z)-isomer of parinaric acid." [] synonym: "alpha-Parinarinsaeure" RELATED [ChEBI:] synonym: "alpha-parinaric acid" RELATED [ChEBI:] synonym: "octadeca-9c,11t,13t,15c-tetraenoic acid" RELATED [ChEBI:] synonym: "(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:] synonym: "Octadeca-9c,11t,13t,15c-tetraensaeure" RELATED [ChEBI:] synonym: "cis,trans,trans,cis-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:] synonym: "C18:4, n-3 cis, 5 cis, 7 trans, 9 trans" RELATED [ChEBI:] synonym: "cis-9,trans-11,trans-13,cis-15-Octadecatetraensaeure" RELATED [ChEBI:] synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-cis,11-trans,13-trans,15-cis-octadecatetraenoic acid" RELATED [ChEBI:] synonym: "9c11t13t15c-18:4" RELATED [ChEBI:] synonym: "alpha-parinaric acid" RELATED [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-ZSCYQOFPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726556 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030170 "LIPID MAPS instance" xref: CiteXplore:15164761 "PubMed citation" xref: Beilstein:1726556 "Beilstein Registry Number" xref: CiteXplore:9714568 "PubMed citation" xref: CiteXplore:9989268 "PubMed citation" is_a: CHEBI:32408 relationship: is_conjugate_acid_of CHEBI:32414 [Term] id: CHEBI:32410 name: trans-parinaric acid def: "The all-trans- isomer of parinaric acid." [] synonym: "octadeca-9t,11t,13t,15t-tetraenoic acid" RELATED [ChEBI:] synonym: "all-trans-9,11,13,15-octadecatetraenoic acid" RELATED [ChEBI:] synonym: "beta-parinaric acid" RELATED [ChEBI:] synonym: "all-trans-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:] synonym: "(E,E,E,E)-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:] synonym: "all-trans-parinaric acid" RELATED [ChEBI:] synonym: "Octadeca-9t,11t,13t,15t-tetraensaeure" RELATED [ChEBI:] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-BYFNFPHLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7756560 "PubMed citation" xref: Beilstein:1726557 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030171 "LIPID MAPS instance" xref: CiteXplore:8298048 "PubMed citation" xref: Reaxys:1726557 "Reaxys Registry Number" is_a: CHEBI:32408 relationship: is_conjugate_acid_of CHEBI:32416 [Term] id: CHEBI:25897 name: pentenoic acid def: "Any C5, straight-chain, monounsaturated fatty acid." [] synonym: "pentenoic acids" RELATED [ChEBI:] synonym: "pentenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5:1" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:26666 is_a: CHEBI:59202 [Term] id: CHEBI:35936 name: pent-4-enoic acid def: "A pentenoic acid having the double bond at position 4." [] synonym: "4-pentenic acid" RELATED [ChEBI:] synonym: "3-vinylpropionic acid" RELATED [ChEBI:] synonym: "allyl acetic acid" RELATED [LIPID MAPS:] synonym: "4-penten-1-oic acid" RELATED [ChEBI:] synonym: "allylacetic acid" RELATED [ChemIDplus:] synonym: "4-Pentensaeure" RELATED [ChEBI:] synonym: "pent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Allylessigsaeure" RELATED [ChEBI:] synonym: "4-pentenoic acid" RELATED [ChemIDplus:] synonym: "Delta(4)-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HVAMZGADVCBITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6712730 "PubMed citation" xref: Beilstein:1633696 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:591-80-0 "CAS Registry Number" xref: Reaxys:1633696 "Reaxys Registry Number" xref: CiteXplore:1936211 "PubMed citation" xref: ChemIDplus:591-80-0 "CAS Registry Number" xref: CiteXplore:2730684 "PubMed citation" is_a: CHEBI:25897 relationship: is_conjugate_acid_of CHEBI:35935 [Term] id: CHEBI:37318 name: 2-oxopent-4-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C5H6O3." [] synonym: "2-oxo-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-keto-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-oxopent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NOXRYJAWRSNUJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20406-62-6 "CAS Registry Number" xref: Beilstein:1851398 "Beilstein Registry Number" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11641 relationship: has_functional_parent CHEBI:35936 relationship: is_tautomer_of CHEBI:18355 [Term] id: CHEBI:35939 name: pent-2-enoic acid def: "A pentenoic acid having the double bond at position 2." [] synonym: "Pent-2-ensaeure" RELATED [ChEBI:] synonym: "Propylidenessigsaeure" RELATED [ChEBI:] synonym: "alpha-pentenoic acid" RELATED [ChEBI:] synonym: "beta-Aethylacrylsaeure" RELATED [ChEBI:] synonym: "alpha-Butylen-alpha-carbonsaeure" RELATED [ChEBI:] synonym: "C5:1, n-3" RELATED [ChEBI:] synonym: "pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Aethyl-acrylsaeure" RELATED [ChEBI:] synonym: "alpha.beta-Pentensaeure" RELATED [ChEBI:] synonym: "2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethyl acrylic acid" RELATED [LIPID MAPS:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:626-98-2 "CAS Registry Number" xref: Reaxys:1720310 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance" xref: ChemIDplus:626-98-2 "CAS Registry Number" is_a: CHEBI:25897 [Term] id: CHEBI:28993 name: cis-acetylacrylic acid alt_id: CHEBI:10481 alt_id: CHEBI:23305 def: "A 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone." [] synonym: "cis-4-oxopent-2-enoic acid" RELATED [ChEBI:] synonym: "(2Z)-4-oxopent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-acetylacrylic acid" RELATED [ChEBI:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGTKSWVCNVUVHG-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720880 "Reaxys Registry Number" xref: KEGG COMPOUND:C07091 "KEGG COMPOUND" xref: ChEBI:c0386 "UM-BBD compID" relationship: has_functional_parent CHEBI:35939 is_a: CHEBI:35950 [Term] id: CHEBI:38366 name: trans-pent-2-enoic acid def: "A pent-3-enoic acid in trans- configuration." [] synonym: "C5:1, n-3 trans" RELATED [ChEBI:] synonym: "trans-Pent-2-ensaeure" RELATED [ChEBI:] synonym: "(E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "5:1, n-3 trans" RELATED [ChEBI:] synonym: "E-2-Pentencarbonsaeure" RELATED [ChEBI:] synonym: "(E)-2-pentenic acid" RELATED [ChEBI:] synonym: "(2E)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pent-2t-ensaeure" RELATED [ChEBI:] synonym: "(2E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-pentenoic acid" RELATED [ChEBI:] synonym: "(E)-pent-2-en-1-oic acid" RELATED [ChemIDplus:] synonym: "trans-2-pentenic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1720312 "Reaxys Registry Number" xref: ChemIDplus:13991-37-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13991-37-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance" xref: ChEMBL:288739 "ChEMBL COMPOUND" is_a: CHEBI:35939 [Term] id: CHEBI:38367 name: cis-pent-2-enoic acid def: "A pent-3-enoic acid in cis- configuration." [] synonym: "Pent-2c-ensaeure" RELATED [ChEBI:] synonym: "pent-2c-enoic acid" RELATED [ChEBI:] synonym: "(Z)-2-pentenoic acid" RELATED [ChEBI:] synonym: "(2Z)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Z-2-Pentencarbonsaeure" RELATED [ChEBI:] synonym: "C5:1, n-3 cis" RELATED [ChEBI:] synonym: "cis-beta-Aethylacrylsaeure" RELATED [ChEBI:] synonym: "cis-2-pentenoic acid" RELATED [ChEBI:] synonym: "cis-Pent-2-ensaeure" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:288723 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:16666-42-5 "CAS Registry Number" xref: Reaxys:1720311 "Reaxys Registry Number" is_a: CHEBI:35939 [Term] id: CHEBI:38368 name: pent-3-enoic acid def: "A pentenoic acid having the double bond at position 3." [] synonym: "beta-Aethyliden-propionsaeure" RELATED [ChEBI:] synonym: "1-propenylacetate" RELATED [ChEBI:] synonym: "Pent-3-ensaeure" RELATED [ChEBI:] synonym: "beta-Butylen-alpha-carbonsaeure" RELATED [ChEBI:] synonym: "C5:1, n-2" RELATED [ChEBI:] synonym: "beta-pentenoic acid" RELATED [ChEBI:] synonym: "beta.gamma-Pentensaeure" RELATED [ChEBI:] synonym: "pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-penteic acid" RELATED [LIPID MAPS:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5204-64-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance" xref: ChemIDplus:5204-64-8 "CAS Registry Number" xref: Reaxys:1743187 "Reaxys Registry Number" is_a: CHEBI:25897 [Term] id: CHEBI:38369 name: cis-pent-3-enoic acid def: "A pent-3-enoic acid in cis- configuration." [] synonym: "(Z)-3-pentenoic acid" RELATED [ChEBI:] synonym: "(Z)-pent-3-enoic acid" RELATED [ChEBI:] synonym: "C5:1, n-2 cis" RELATED [ChEBI:] synonym: "cis-beta,gamma-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Z-3-Pentensaeure" RELATED [ChEBI:] synonym: "cis-3-pentenoic acid" RELATED [ChEBI:] synonym: "cis-Pent-3-ensaeure" RELATED [ChEBI:] synonym: "(3Z)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:33698-87-2 "CAS Registry Number" xref: ChemIDplus:33698-87-2 "CAS Registry Number" xref: Reaxys:1720745 "Reaxys Registry Number" is_a: CHEBI:38368 [Term] id: CHEBI:38370 name: trans-pent-3-enoic acid def: "A pent-3-enoic acid in trans- configuration." [] synonym: "E-3-Pentensaeure" RELATED [ChEBI:] synonym: "trans-Pent-3-ensaeure" RELATED [ChEBI:] synonym: "trans-beta,gamma-penteneoic acid" RELATED [ChEBI:] synonym: "pent-3t-enoic acid" RELATED [ChEBI:] synonym: "trans-3-pentenoic acid" RELATED [ChEBI:] synonym: "(3E)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-pent-3-en-1-oic acid" RELATED [ChemIDplus:] synonym: "(E)-3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5:1, n-2 trans" RELATED [ChEBI:] synonym: "(E)-pent-3-enoic acid" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1617-32-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance" xref: ChemIDplus:1617-32-9 "CAS Registry Number" xref: Reaxys:1720746 "Reaxys Registry Number" is_a: CHEBI:38368 [Term] id: CHEBI:36036 name: icosatrienoic acid def: "Any 20-carbon, straight-chain, polyunsaturated fatty acid having three double bonds at any positions." [] synonym: "20:3" RELATED [ChEBI:] synonym: "icosatrienoic acids" RELATED [ChEBI:] synonym: "C20:3" RELATED [ChEBI:] synonym: "eicosatrienoic acid" RELATED [ChEBI:] synonym: "eicosatrienoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59202 is_a: CHEBI:15904 [Term] id: CHEBI:36037 name: (5Z,9E,14Z)-icosa-5,9,14-trienoic acid def: "An icosatrienoic acid having a (5Z,9E,14Z) double bond configuration." [] synonym: "(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid" RELATED [ChEBI:] synonym: "(5Z,9E,14Z)-eicosatrienoic acid" RELATED [ChEBI:] synonym: "(5Z,9E,14Z)-icosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20:3, n-6 cis, 11 trans, 15 cis" RELATED [ChEBI:] synonym: "5c,9t,11t-20:3" RELATED [ChEBI:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIGEPZSNQRUPU-SXOPFSEXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36036 [Term] id: CHEBI:15630 name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:10922 alt_id: CHEBI:18598 alt_id: CHEBI:253 def: "A hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions." [] synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" RELATED [UniProt:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-LTNYKQEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04843 "KEGG COMPOUND" is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:57448 relationship: has_functional_parent CHEBI:36037 [Term] id: CHEBI:36200 name: hepoxilin def: "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway." [] synonym: "hepoxilins" RELATED [ChEBI:] xref: Wikipedia:Hepoxilin "Wikipedia" xref: CiteXplore:17997296 "PubMed citation" xref: CiteXplore:6396652 "PubMed citation" xref: CiteXplore:7769965 "PubMed citation" is_a: CHEBI:36036 relationship: is_conjugate_acid_of CHEBI:62938 [Term] id: CHEBI:36202 name: all-cis-icosa-5,8,14-trienoic acid def: "An icosatrienoic acid with three cis-double bonds at positions 5, 8 and 14." [] synonym: "20:3, n-6,12,15 all-cis" RELATED [ChEBI:] synonym: "5c,8c,14c-Eicosatriensaeure" RELATED [ChEBI:] synonym: "C20:3, n-6,12,15 all-cis" RELATED [ChEBI:] synonym: "(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-5,8,14-icosatrienoic acid" RELATED [ChEBI:] synonym: "all-cis-5,8,14-eicosatrienoic acid" RELATED [ChEBI:] synonym: "cis,cis,cis-5,8,14-eicosatrienoic acid" RELATED [ChEBI:] synonym: "eicosa-5Z,8Z,14Z-trienoic acid" RELATED [ChEBI:] synonym: "all-cis-eicosa-5,8,14-trienoic acid" RELATED [ChEBI:] synonym: "all-cis-Eicosa-5,8,14-triensaeure" RELATED [ChEBI:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHLWKPZCXLYSL-IJJPYCETSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36036 [Term] id: CHEBI:53460 name: all-cis-icosa-11,14,17-trienoic acid def: "An icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17." [] synonym: "cis,cis,cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI:] synonym: "all-cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI:] synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "all-cis-Eicosa-11,14,17-triensaeure" RELATED [ChEBI:] synonym: "11c,14c,17c-eicosatrienoic acid" RELATED [ChEBI:] synonym: "all-cis-eicosa-11,14,17-trienoic acid" RELATED [ChEBI:] synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11c,14c,17c-Eicosatriensaeure" RELATED [ChEBI:] synonym: "C20:3, n-3,6,9 all-cis" RELATED [ChEBI:] synonym: "20:3, n-3,6,9 all-cis" RELATED [ChEBI:] synonym: "eicosatrienoic acid" RELATED [SUBMITTER:] synonym: "11,14,17-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "11,14,17-Eicosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "eicosa-11Z,14Z,17Z-trienoic acid" RELATED [ChEBI:] synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" RELATED [SUBMITTER:] synonym: "ETA" RELATED [KEGG COMPOUND:] synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:17046-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C16522 "KEGG COMPOUND" xref: CiteXplore:196185 "PubMed citation" xref: Beilstein:2458494 "Beilstein Registry Number" xref: ChEMBL:603633 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01030378 "LIPID MAPS instance" xref: ChemIDplus:17046-59-2 "CAS Registry Number" xref: Reaxys:2458494 "Reaxys Registry Number" is_a: CHEBI:36036 [Term] id: CHEBI:53486 name: all-cis-icosa-8,11,14-trienoic acid alt_id: CHEBI:43587 def: "An icosatrienoic acid having three cis double bonds at positions 8, 11 and 14." [] synonym: "20:3, n-6,9,12 all-cis" RELATED [ChEBI:] synonym: "8c,11c,14c-Eicosatriensaeure" RELATED [ChEBI:] synonym: "all-cis-Eicosa-8,11,14-triensaeure" RELATED [ChEBI:] synonym: "all-cis-eicosa-8,11,14-trienoic acid" RELATED [ChEBI:] synonym: "all-cis-8,11,14-icosatrienoic acid" RELATED [ChEBI:] synonym: "gamma-Homolinolenic acid" RELATED [DrugBank:] synonym: "Homo-gamma-linolenic acid" RELATED [SUBMITTER:] synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "all-cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI:] synonym: "Dihomo-gamma-linolenic acid" RELATED [KEGG COMPOUND:] synonym: "eicosa-8Z,11Z,14Z-trienoic acid" RELATED [ChEBI:] synonym: "dihomo-gamma-linolenic acid" RELATED [ChEBI:] synonym: "DGLA" RELATED [DrugBank:] synonym: "cis,cis,cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI:] synonym: "C20:3, n-6,9,12 all-cis" RELATED [ChEBI:] synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Homo-gamma-linolensaeure" RELATED [ChEBI:] synonym: "8c,11c,14c-eicosatrienoic acid" RELATED [ChEBI:] synonym: "8,11,14-Eicosatrienoic Acid" RELATED [DrugBank:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:603632 "ChEMBL COMPOUND" xref: DrugBank:DB00154 "DrugBank" xref: Beilstein:1913514 "Beilstein Registry Number" xref: ChemIDplus:1783-84-2 "CAS Registry Number" xref: CiteXplore:3781468 "PubMed citation" xref: KEGG COMPOUND:C03242 "KEGG COMPOUND" xref: Reaxys:1913514 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030158 "LIPID MAPS instance" xref: PDBeChem:LAX "PDBeChem" is_a: CHEBI:26208 is_a: CHEBI:36036 relationship: has_role CHEBI:50733 is_a: CHEBI:15904 [Term] id: CHEBI:25627 name: octadecadienoic acid def: "Any straight-chain, C18 polyunsaturated fatty acid having two C=C double bonds." [] synonym: "C18:2" RELATED [ChEBI:] synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18:2" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:6794350 "PubMed citation" xref: ChemIDplus:26764-25-0 "CAS Registry Number" is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:59202 relationship: is_conjugate_acid_of CHEBI:25626 [Term] id: CHEBI:17351 name: linoleic acid alt_id: CHEBI:6479 alt_id: CHEBI:42395 alt_id: CHEBI:25047 def: "An octadecadienoic acid containing two E (cis) double bonds at positions 9 and 12." [] synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico" RELATED [ChEBI:] synonym: "all-cis-9,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "linolic acid" RELATED [ChEBI:] synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido linoleico" RELATED [ChEBI:] synonym: "cis,cis-linoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "LA" RELATED [ChEBI:] synonym: "cis,cis-9,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "acide linoleique" RELATED [ChEBI:] synonym: "C18:2, n-6,9 all-cis" RELATED [ChEBI:] synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus:] synonym: "cis,cis-linoleic acid" RELATED [ChEBI:] synonym: "acide cis-linoleique" RELATED [ChEBI:] synonym: "Linoleic acid" EXACT [KEGG COMPOUND:] synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "LINOLEIC ACID" EXACT [PDBeChem:] synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60-33-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01030120 "LIPID MAPS instance" xref: NIST Chemistry WebBook:60-33-3 "CAS Registry Number" xref: ChEMBL:104398 "ChEMBL COMPOUND" xref: Reaxys:1727101 "Reaxys Registry Number" xref: Beilstein:1727101 "Beilstein Registry Number" xref: Gmelin:57557 "Gmelin Registry Number" xref: CiteXplore:6205897 "PubMed citation" xref: CiteXplore:11304127 "PubMed citation" xref: KEGG COMPOUND:60-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C01595 "KEGG COMPOUND" xref: PDBeChem:EIC "PDBeChem" is_a: CHEBI:25627 relationship: is_conjugate_acid_of CHEBI:30245 [Term] id: CHEBI:34485 name: 8(R)-HPODE def: "The 8(R)-isomer of HPODE." [] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8(R)-HPODE" EXACT [KEGG COMPOUND:] synonym: "(8R)-8-hydroperoxylinoleic acid" RELATED [ChEBI:] synonym: "(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14831 "KEGG COMPOUND" xref: CiteXplore:8662736 "PubMed citation" xref: CiteXplore:19286665 "PubMed citation" xref: LIPID MAPS:LMFA01040066 "LIPID MAPS instance" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:17351 relationship: is_conjugate_acid_of CHEBI:58659 is_a: CHEBI:36326 [Term] id: CHEBI:15658 name: 7(S),8(S)-DiHODE alt_id: CHEBI:267 alt_id: CHEBI:10944 def: "A dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid." [] synonym: "(7S,8S)-dihydroxylinoleic acid" RELATED [ChEBI:] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(7S,8S)-DiHODE" RELATED [KEGG COMPOUND:] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMONGVDUESEHOK-MPOZZNMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8662736 "PubMed citation" xref: CiteXplore:8117115 "PubMed citation" xref: LIPID MAPS:LMFA01050344 "LIPID MAPS instance" xref: CiteXplore:9694817 "PubMed citation" xref: KEGG COMPOUND:C07354 "KEGG COMPOUND" is_a: CHEBI:36326 relationship: has_functional_parent CHEBI:17351 relationship: is_conjugate_acid_of CHEBI:57468 is_a: CHEBI:35972 [Term] id: CHEBI:41509 name: cholesteryl linoleate def: "A cholesteryl octadeca-9,12-dienoate that has formula C45H76O2." [] synonym: "(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate" RELATED [ChemIDplus:] synonym: "CHOLESTERYL LINOLEATE" EXACT [PDBeChem:] synonym: "(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CLL "PDBeChem" xref: Beilstein:2343143 "Beilstein Registry Number" xref: ChemIDplus:604-33-1 "CAS Registry Number" xref: LIPID MAPS:LMST01020008 "LIPID MAPS instance" is_a: CHEBI:46903 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:50097 name: 13-hydroperoxylinoleic acid def: "A lipid hydroperoxide that has formula C18H32O4." [] synonym: "13-Hpla" RELATED [ChemIDplus:] synonym: "(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O4" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC(OO)=CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15?" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZHGZMZQUJODL-MMDKRFMXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34444-18-3 "CAS Registry Number" xref: Beilstein:2278630 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17351 is_a: CHEBI:61051 [Term] id: CHEBI:15657 name: (11S)-11-hydroperoxylinoleic acid alt_id: CHEBI:266 alt_id: CHEBI:10943 def: "The 11-hydroperoxy derivative of linoleic acid having (S)-configuration." [] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWDMWAXENHPLY-PDBSFCERSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01040068 "LIPID MAPS instance" xref: KEGG COMPOUND:C07338 "KEGG COMPOUND" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:17351 relationship: is_conjugate_acid_of CHEBI:57467 [Term] id: CHEBI:63216 name: 5(S),8(R)-DiHODE def: "A dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid." [] synonym: "(5S,8R)-5,8-dihydroxylinoleic acid" RELATED [ChEBI:] synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/b7-6-,11-9-/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXOCQUHJDKXHR-JFKQHRMJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20045744 "PubMed citation" xref: CiteXplore:21130068 "PubMed citation" xref: CiteXplore:19286665 "PubMed citation" is_a: CHEBI:36326 is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:17351 relationship: is_conjugate_acid_of CHEBI:63217 [Term] id: CHEBI:24993 name: laballenic acid def: "A C18, 5,6-allenic fatty acid." [] synonym: "octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "18:2" RELATED [ChEBI:] synonym: "Laballensaeure" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1911935 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030320 "LIPID MAPS instance" xref: CiteXplore:16742552 "PubMed citation" is_a: CHEBI:22355 is_a: CHEBI:25627 [Term] id: CHEBI:38401 name: (R)-laballenic acid def: "The (R)-enantiomer of laballenic acid." [] synonym: "(-)-laballenic acid" RELATED [ChEBI:] synonym: "(5R)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4135449 "Beilstein Registry Number" is_a: CHEBI:24993 relationship: is_enantiomer_of CHEBI:38402 [Term] id: CHEBI:38402 name: (S)-laballenic acid def: "The (S)-enantiomer of laballenic acid." [] synonym: "(5S)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-laballenic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24993 relationship: is_enantiomer_of CHEBI:38401 [Term] id: CHEBI:61159 name: conjugated linoleic acid def: "An octadecadienoic acid having a system of two conjugated double bonds at any position." [] synonym: "CLA" RELATED [ChEBI:] synonym: "C18:2" RELATED [ChEBI:] synonym: "CLAs" RELATED [ChEBI:] synonym: "conjugated linoleic acids" RELATED [ChEBI:] xref: CiteXplore:12045395 "PubMed citation" xref: CiteXplore:21034495 "PubMed citation" xref: CiteXplore:15726830 "PubMed citation" xref: CiteXplore:18667017 "PubMed citation" xref: CiteXplore:17043006 "PubMed citation" xref: CiteXplore:12368384 "PubMed citation" xref: CiteXplore:17490954 "PubMed citation" xref: CiteXplore:16440602 "PubMed citation" is_a: CHEBI:25627 [Term] id: CHEBI:36025 name: octadeca-9,11-dienoic acid def: "A conjugated linoleic acid that has formula C18H32O2." [] synonym: "9,11-octadecadienoic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:38393 is_a: CHEBI:61159 [Term] id: CHEBI:32798 name: 9-cis,11-trans-octadecadienoic acid alt_id: CHEBI:20825 alt_id: CHEBI:2339 def: "An octadeca-9,11-dienoic acid having 9-cis,11-trans-stereochemistry." [] synonym: "9,11-cis,trans-octadecanoic acid" RELATED [ChEBI:] synonym: "C18:2, n-7,9 trans,cis" RELATED [ChEBI:] synonym: "(9Z,11E)-octadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,E)-octadeca-9,11-dienoic acid" RELATED [ChEBI:] synonym: "cis-9,trans-11-CLA" RELATED [ChEBI:] synonym: "cis-9,trans-11 conjugated linoleic acid" RELATED [ChEBI:] synonym: "rumenic acid" RELATED [ChEBI:] synonym: "9-cis-11-trans-linoleic acid" RELATED [ChEBI:] synonym: "9(Z),11(E)-octadecadienoic acid" RELATED [ChEBI:] synonym: "(9Z,11E)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726545 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030118 "LIPID MAPS instance" xref: CiteXplore:16303327 "PubMed citation" xref: CiteXplore:18567757 "PubMed citation" xref: Reaxys:1726546 "Reaxys Registry Number" xref: CiteXplore:19083449 "PubMed citation" xref: CiteXplore:16890934 "PubMed citation" xref: CiteXplore:9727617 "PubMed citation" xref: CiteXplore:15829653 "PubMed citation" xref: KEGG COMPOUND:C04056 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17539 is_a: CHEBI:36025 [Term] id: CHEBI:15655 name: 13(S)-HPODE alt_id: CHEBI:18620 alt_id: CHEBI:18619 alt_id: CHEBI:264 alt_id: CHEBI:39536 alt_id: CHEBI:10941 def: "The (S)-enantiomer of 13-HPODE" [] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "13S-Hydroperoxy-9Z,11E-octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01040001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04717 "KEGG COMPOUND" xref: KEGG COMPOUND:33964-75-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:36025 is_a: CHEBI:36329 relationship: is_conjugate_acid_of CHEBI:57466 [Term] id: CHEBI:36331 name: octadeca-10,12-dienoic acid def: "A conjugated linoleic acid having double bonds at positions 10 and 12." [] synonym: "10,12-18:2" RELATED [ChEBI:] synonym: "octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18:2, n-6,8" RELATED [ChEBI:] synonym: "10,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "18:2, n-6,8" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GKJZMAHZJGSBKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9276105 "Reaxys Registry Number" xref: CiteXplore:8169661 "PubMed citation" is_a: CHEBI:61159 [Term] id: CHEBI:44526 name: 10-trans,12-cis-octadecadienoic acid alt_id: CHEBI:44522 alt_id: CHEBI:38395 def: "An octadeca-10,12-dienoic acid having 10-trans,12-cis-configuration." [] synonym: "10-trans-12-cis-octadecadienoic acid" RELATED [ChEBI:] synonym: "10,12-trans,cis-octadecanoic acid" RELATED [ChEBI:] synonym: "10-trans-12-cis-conjugated linoleic acid" RELATED [ChEBI:] synonym: "10-trans-12-cis-CLA" RELATED [ChEBI:] synonym: "(E,Z)-octadeca-10,12-dienoic acid" RELATED [ChEBI:] synonym: "C18:2, n-6,8 cis,trans" RELATED [ChEBI:] synonym: "10-trans-12-cis-linoleic acid" RELATED [ChEBI:] synonym: "(10E,12Z)-octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=GKJZMAHZJGSBKD-NMMTYZSQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030125 "LIPID MAPS instance" xref: Reaxys:1726562 "Reaxys Registry Number" xref: ChEMBL:716201 "ChEMBL COMPOUND" xref: PDBeChem:ODD "PDBeChem" is_a: CHEBI:36331 [Term] id: CHEBI:63331 name: 9(R)-HPODE def: "An HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration)." [] synonym: "(9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(R)-HpODE" EXACT [ChEBI:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-WXUVIADPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20043865 "PubMed citation" xref: Reaxys:18880808 "Reaxys Registry Number" xref: CiteXplore:18439634 "PubMed citation" xref: CiteXplore:18031288 "PubMed citation" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:44526 relationship: is_conjugate_acid_of CHEBI:63323 relationship: is_enantiomer_of CHEBI:34498 [Term] id: CHEBI:34498 name: 9(S)-HPODE def: "An HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration)." [] synonym: "9(S)-HpODE" EXACT [LIPID MAPS:] synonym: "9(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPOD" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-UINYOVNOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02000012 "LIPID MAPS instance" xref: Reaxys:4192711 "Reaxys Registry Number" xref: CiteXplore:11696374 "PubMed citation" xref: KEGG COMPOUND:29774-12-7 "CAS Registry Number" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" xref: KEGG COMPOUND:C14827 "KEGG COMPOUND" xref: ChEMBL:1118025 "ChEMBL COMPOUND" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:44526 relationship: is_conjugate_acid_of CHEBI:60955 relationship: is_enantiomer_of CHEBI:63331 [Term] id: CHEBI:25633 name: octadecatrienoic acid def: "Any straight-chain, C18 polyunsaturated fatty acid having three C=C double bonds." [] synonym: "Octadecatriensaeure" RELATED [ChEBI:] synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18:3" RELATED [ChEBI:] synonym: "18:3" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:59202 relationship: is_conjugate_acid_of CHEBI:36434 [Term] id: CHEBI:38386 name: 11,13,15-octadecatrienoic acid def: "Any octadecatrienoic acid with three fully-conjugated double bonds at positions 11, 13 and 15." [] synonym: "11,13,15-octadecatrienoic acids" RELATED [ChEBI:] synonym: "11,13,15-Octadecatriensaeure" RELATED [ChEBI:] synonym: "Octadeca-11,13,15-triensaeure" RELATED [ChEBI:] synonym: "octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11,13,15-octadecatrienoic acid" EXACT [ChEBI:] synonym: "C18:3 n-3,5,7" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSXWVPXJLXTOQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25633 [Term] id: CHEBI:44602 name: (E,E,Z)-octadeca-11,13,15-trienoic acid alt_id: CHEBI:38385 alt_id: CHEBI:44599 def: "A 11,13,15-octadecatrienoic acid that has formula C18H30O2." [] synonym: "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ODT "PDBeChem" is_a: CHEBI:38386 [Term] id: CHEBI:38387 name: 9,11,15-octadecatrienoic acid def: "Any octadecatrienoic acid with three double bonds at positions 9, 11 and 15." [] synonym: "9,11,15-octadecatrienoic acids" RELATED [ChEBI:] synonym: "C18:3, n-3,7,9" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoic acids" RELATED [ChEBI:] synonym: "Octadeca-9,11,15-triensaeure" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11,15-Octadecatriensaeure" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25633 relationship: is_conjugate_acid_of CHEBI:38390 [Term] id: CHEBI:48907 name: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid def: "A 9,11,15-octadecatrienoic acid that has formula C18H30O2." [] synonym: "(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-QQFSJYTNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2645145 "Beilstein Registry Number" is_a: CHEBI:38387 [Term] id: CHEBI:48905 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid def: "A lipid hydroperoxide that has formula C18H30O4." [] synonym: "13(S)-HPOT" RELATED [ChEBI:] synonym: "13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQGVDXDXBAABN-FQSPHKRJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4188888 "Beilstein Registry Number" xref: LIPID MAPS:LMFA02000052 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:48907 relationship: is_conjugate_acid_of CHEBI:58757 is_a: CHEBI:61051 [Term] id: CHEBI:38388 name: 9,11,14-octadecatrienoic acid def: "Any octadecatrienoic acid with three double bonds at positions 9, 11 and 14" [] synonym: "9,11,14-Octadecatriensaeure" RELATED [ChEBI:] synonym: "9,11,14-octadecatrienoic acids" RELATED [ChEBI:] synonym: "Octadeca-9,11,14-triensaeure" RELATED [ChEBI:] synonym: "C18:3, n-4,7,9" RELATED [ChEBI:] synonym: "octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11,14-octadecatrienoic acid" EXACT [ChEBI:] synonym: "octadeca-9,11,14-trienoic acids" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25633 relationship: is_conjugate_acid_of CHEBI:38391 [Term] id: CHEBI:38389 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid def: "A 9,11,14-octadecatrienoic acid that has formula C18H30O2." [] synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-IEQSJTAGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38388 [Term] id: CHEBI:15656 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid alt_id: CHEBI:265 alt_id: CHEBI:19145 alt_id: CHEBI:18622 def: "A lipid hydroperoxide that is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid; an intermediate in prostaglandin and leukotriene metabolism, and substrate of the lyase enzyme hydroperoxide dehydratase." [] synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13S)-HpOTrE" RELATED [ChEBI:] synonym: "(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAYSZOBJMGOTG-NVZNDERGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01040067 "LIPID MAPS instance" xref: CiteXplore:7893744 "PubMed citation" xref: KEGG COMPOUND:C04785 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36435 relationship: has_functional_parent CHEBI:38389 is_a: CHEBI:25384 is_a: CHEBI:61051 [Term] id: CHEBI:38396 name: lamenallenic acid def: "An allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position." [] synonym: "(E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "Lamenallensaeure" RELATED [ChEBI:] synonym: "trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "18:3 5,6,16t" RELATED [ChEBI:] synonym: "(16E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4136861 "Reaxys Registry Number" xref: Beilstein:4136861 "Beilstein Registry Number" xref: CiteXplore:16742552 "PubMed citation" xref: LIPID MAPS:LMFA01030340 "LIPID MAPS instance" is_a: CHEBI:22355 is_a: CHEBI:25633 [Term] id: CHEBI:38403 name: (R)-lamenallenic acid def: "The (R)-enantiomer of lamenallenic acid." [] synonym: "(R,E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "(-)-trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(-)-trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "(5R,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(-)-lamenallenic acid" RELATED [ChEBI:] synonym: "(-)-Lamenallensaeure" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-IBUXWKBASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4136862 "Reaxys Registry Number" xref: Beilstein:4136862 "Beilstein Registry Number" xref: CiteXplore:16742552 "PubMed citation" is_a: CHEBI:38396 relationship: is_enantiomer_of CHEBI:38413 [Term] id: CHEBI:38413 name: (S)-lamenallenic acid def: "The (S)-enantiomer of lamenallenic acid." [] synonym: "(R,E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "(S,E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(+)-lamenallenic acid" RELATED [ChEBI:] synonym: "(+)-trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:] synonym: "(+)-trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(5S,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Lamenallensaeure" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-YWVDXFKGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4136861 "Reaxys Registry Number" xref: CiteXplore:16742552 "PubMed citation" is_a: CHEBI:38396 relationship: is_enantiomer_of CHEBI:38403 [Term] id: CHEBI:61160 name: conjugated linolenic acid def: "Any n-3 (alpha) or n-6 (gamma) octadecatrienoic acid in which at least two of the three double bonds are conjugated." [] synonym: "CLnA" RELATED [ChEBI:] synonym: "conjugated linolenic acids" RELATED [ChEBI:] synonym: "C18:3" RELATED [ChEBI:] synonym: "CLN" RELATED [ChEBI:] synonym: "18:3" RELATED [ChEBI:] synonym: "CLnAs" RELATED [ChEBI:] xref: CiteXplore:20556602 "PubMed citation" is_a: CHEBI:25633 [Term] id: CHEBI:38382 name: 9,11,13-octadecatrienoic acid def: "Any octadecatrienoic acid with three fully-conjugated double bonds at positions 9, 11 and 13." [] synonym: "octadeca-9,11,13-trienoic acids" RELATED [ChEBI:] synonym: "octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "eleostearic acid" RELATED [ChemIDplus:] synonym: "C18:3 n-5,7,9" RELATED [ChEBI:] synonym: "9,11,13-octadecatrienoic acids" RELATED [ChemIDplus:] synonym: "n-9-octadecatrienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14352653 "Reaxys Registry Number" xref: ChemIDplus:13296-76-9 "CAS Registry Number" is_a: CHEBI:61160 [Term] id: CHEBI:10275 name: alpha-eleostearic acid def: "A conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively." [] synonym: "c9,t11,t13-linolenic acid" RELATED [ChEBI:] synonym: "alpha-Eleostearic acid" EXACT [KEGG COMPOUND:] synonym: "9c,11t,13t-CLnA" RELATED [ChEBI:] synonym: "9c11t13t-18:3" RELATED [ChEBI:] synonym: "(9Z,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13E)-9,11,13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-ESA" RELATED [ChEBI:] synonym: "c9,t11,t13-CLnA" RELATED [ChEBI:] synonym: "(Z,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "(9Z,11E,13E)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "9-cis,11-trans,13-trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "9cis,11trans,13trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "elaeostearic acid" RELATED [ChEBI:] synonym: "ELA" RELATED [ChEBI:] synonym: "alpha-ELA" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-WPOADVJFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726551 "Reaxys Registry Number" xref: KEGG COMPOUND:506-23-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030147 "LIPID MAPS instance" xref: KEGG COMPOUND:C08315 "KEGG COMPOUND" xref: Beilstein:1726551 "Beilstein Registry Number" xref: CiteXplore:12396127 "PubMed citation" is_a: CHEBI:38382 [Term] id: CHEBI:8638 name: punicic acid def: "A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively." [] synonym: "octadeca-9c,11t,13c-trienoic acid" RELATED [ChEBI:] synonym: "Punicic acid" EXACT [KEGG COMPOUND:] synonym: "C18:3 n-5 cis, 7 trans, 9 cis" RELATED [ChEBI:] synonym: "cis-9,trans-11,cis-13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "9cis,11trans,13cis-octadecatrienoic acid" RELATED [ChEBI:] synonym: "9c,11t,13c-18:3" RELATED [ChEBI:] synonym: "9-cis,11-trans,13-cis-octadecatrienoic acid" RELATED [ChEBI:] synonym: "Octadeca-9c,11t,13c-triensaeure" RELATED [ChEBI:] synonym: "9c,11t,13c-linolenic acid" RELATED [ChEBI:] synonym: "(Z,E,Z)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "trichosanic acid" RELATED [ChEBI:] synonym: "(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-BGDVVUGTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726550 "Reaxys Registry Number" xref: CiteXplore:19649246 "PubMed citation" xref: CiteXplore:15533261 "PubMed citation" xref: KEGG COMPOUND:C08364 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030146 "LIPID MAPS instance" xref: KEGG COMPOUND:544-72-9 "CAS Registry Number" xref: CiteXplore:15744587 "PubMed citation" xref: Beilstein:1726550 "Beilstein Registry Number" is_a: CHEBI:38382 [Term] id: CHEBI:38383 name: (E,Z,E)-octadeca-9,11,13-trienoic acid def: "A 9,11,13-octadecatrienoic acid having its double bonds in trans, cis and trans configurations, respectively." [] synonym: "t9,c11,t13-linolenic acid" RELATED [ChEBI:] synonym: "t9,c11,t13-CLnA" RELATED [ChEBI:] synonym: "C18:3 n-5 trans, 7 cis, 9 trans" RELATED [ChEBI:] synonym: "9t,11c,13t-linolenic acid" RELATED [ChEBI:] synonym: "(9E,11Z,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "octadeca-9t,11c,13t-trienoic acid" RELATED [ChEBI:] synonym: "Octadeca-9t,11c,13t-triensaeure" RELATED [ChEBI:] synonym: "9t,11c,13t-conjugated linolenic acid" RELATED [ChEBI:] synonym: "9trans,11-cis,13trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "t9,c11,t13-CLN" RELATED [ChEBI:] synonym: "9t,11c,13t-CLnA" RELATED [ChEBI:] synonym: "t9,c11,t13-conjugated linolenic acid" RELATED [ChEBI:] synonym: "9t,11c,13t-CLN" RELATED [ChEBI:] synonym: "(9E,11Z,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-trans,11-cis,13-trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(E,Z,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C=C/C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:506-23-0 "CAS Registry Number" is_a: CHEBI:38382 [Term] id: CHEBI:38384 name: all-trans-octadeca-9,11,13-trienoic acid def: "The all-trans isomer of 9,11,13-octadecatrienoic acid." [] synonym: "C18:3, n-5,7,9 all-trans" RELATED [ChEBI:] synonym: "t9,t11,t13-CLnA" RELATED [ChEBI:] synonym: "beta-eleostearic acid" RELATED [ChEBI:] synonym: "(E,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "(9E,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9trans,11trans,13trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "Octadeca-9t,11t,13t-triensaeure" RELATED [ChEBI:] synonym: "t9,t11,t13-linolenic acid" RELATED [ChEBI:] synonym: "9t,11t,13t-CLN" RELATED [ChEBI:] synonym: "9-trans,11-trans,13-trans-octadecatrienoic acid" RELATED [ChEBI:] synonym: "octadeca-9t,11t,13t-trienoic acid" RELATED [ChEBI:] synonym: "(E,E,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "t9,t11,t13-conjugated linolenic acid" RELATED [ChEBI:] synonym: "9t,11t,13t-conjugated linolenic acid" RELATED [ChEBI:] synonym: "9t,11t,13t-CLnA" RELATED [ChEBI:] synonym: "9t,11t,13t-linolenic acid" RELATED [ChEBI:] synonym: "t9,t11,t13-CLN" RELATED [ChEBI:] synonym: "(9E,11E,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-SUTYWZMXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-73-0 "CAS Registry Number" xref: Reaxys:1726552 "Reaxys Registry Number" xref: CiteXplore:16827117 "PubMed citation" xref: LIPID MAPS:LMFA01030148 "LIPID MAPS instance" is_a: CHEBI:38382 [Term] id: CHEBI:36006 name: icosapentaenoic acid def: "Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds." [] synonym: "eicosapentaenoic acids" RELATED [ChEBI:] synonym: "20:5" RELATED [ChEBI:] synonym: "icosapentaenoic acids" RELATED [ChEBI:] synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosapentaenoic acid" RELATED [ChEBI:] synonym: "C20:5" RELATED [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:59202 is_a: CHEBI:15904 [Term] id: CHEBI:28364 name: all-cis-5,8,11,14,17-icosapentaenoic acid alt_id: CHEBI:4764 alt_id: CHEBI:42328 alt_id: CHEBI:23901 def: "An icosapentaenoic acid having cis double bonds at positions 5, 8, 11, 14 and 17." [] synonym: "Timnodonic acid" RELATED [DrugBank:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "icosapent" RELATED INN [ChemIDplus:] synonym: "all-cis-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChEBI:] synonym: "cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid" RELATED [ChEBI:] synonym: "cis-5,8,11,14,17-EPA" RELATED [ChEBI:] synonym: "cis-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "EPA" RELATED [DrugBank:] synonym: "icosapento" RELATED INN [ChemIDplus:] synonym: "icosapentum" RELATED INN [ChemIDplus:] synonym: "all-cis-icosa-5,8,11,14,17-pentaenoic acid" RELATED [ChEBI:] synonym: "5,8,11,14,17-EICOSAPENTAENOIC ACID" RELATED [PDBeChem:] synonym: "(all-Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid" RELATED [ChEBI:] synonym: "Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:] synonym: "5,8,11,14,17-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030759 "LIPID MAPS instance" xref: CiteXplore:21274596 "PubMed citation" xref: ChemIDplus:10417-94-4 "CAS Registry Number" xref: CiteXplore:21118482 "PubMed citation" xref: ChEMBL:546432 "ChEMBL COMPOUND" xref: Reaxys:1714433 "Reaxys Registry Number" xref: Beilstein:1714433 "Beilstein Registry Number" xref: DrugBank:DB00159 "DrugBank" xref: KEGG COMPOUND:C06428 "KEGG COMPOUND" xref: KEGG COMPOUND:10417-94-4 "CAS Registry Number" xref: PDBeChem:EPA "PDBeChem" is_a: CHEBI:36006 relationship: is_conjugate_acid_of CHEBI:58562 is_a: CHEBI:25681 [Term] id: CHEBI:29457 name: (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid def: "The (5Z,7E,9E,14Z,17Z)-isomer of icosapentaenoic acid." [] synonym: "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGTCGDUVXWLURC-FZNBEQTOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36006 relationship: is_conjugate_acid_of CHEBI:60025 [Term] id: CHEBI:61204 name: docosapentaenoic acid is_a: CHEBI:59202 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:53488 name: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions." [] synonym: "docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid" RELATED [ChEBI:] synonym: "Docosa-7c,10c,13c,16c,19c-pentaensaeure" RELATED [ChEBI:] synonym: "(all Z)-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:] synonym: "clupanodonic acid" RELATED [SUBMITTER:] synonym: "(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "DPA" RELATED [SUBMITTER:] synonym: "cis-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:] synonym: "all-cis-7,10,13,16,19-docosapentaenoic acid" RELATED [ChEBI:] synonym: "(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "docosapentaenoic acid" RELATED [SUBMITTER:] synonym: "C22H34O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16513 "KEGG COMPOUND" xref: Reaxys:2287314 "Reaxys Registry Number" xref: Beilstein:2287314 "Beilstein Registry Number" xref: KEGG COMPOUND:24880-45-3 "CAS Registry Number" xref: ChEMBL:602479 "ChEMBL COMPOUND" xref: CiteXplore:6469703 "PubMed citation" xref: LIPID MAPS:LMFA04000044 "LIPID MAPS instance" xref: ChemIDplus:24880-45-3 "CAS Registry Number" is_a: CHEBI:61204 [Term] id: CHEBI:61205 name: docosatetraenoic acid def: "Any straight-chain, C22 fatty acid having four C=C double bonds." [] synonym: "C22:4" RELATED [ChEBI:] synonym: "22:4" RELATED [ChEBI:] synonym: "docosatetraenoic acids" RELATED [ChEBI:] xref: Reaxys:13420898 "Reaxys Registry Number" is_a: CHEBI:26208 is_a: CHEBI:59202 is_a: CHEBI:15904 [Term] id: CHEBI:53487 name: all-cis-docosa-7,10,13,16-tetraenoic acid def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions." [] synonym: "all-cis-7,10,13,16-docosatetraenoic acid" RELATED [ChEBI:] synonym: "7Z,10Z,13Z,16Z-docosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "adrenic acid" RELATED [SUBMITTER:] synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure" RELATED [ChEBI:] synonym: "7,10,13,16-Docosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C22H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11971947 "PubMed citation" xref: ChEMBL:1014987 "ChEMBL COMPOUND" xref: CiteXplore:1532827 "PubMed citation" xref: KEGG COMPOUND:28874-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C16527 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030178 "LIPID MAPS instance" xref: CiteXplore:3021726 "PubMed citation" xref: Reaxys:1914611 "Reaxys Registry Number" xref: CiteXplore:2538146 "PubMed citation" xref: Beilstein:1914611 "Beilstein Registry Number" xref: ChemIDplus:28874-58-0 "CAS Registry Number" is_a: CHEBI:61205 [Term] id: CHEBI:36034 name: octadecynoic acid def: "Any C18, straight-chain, monounsaturated fatty acid having a C#C triple-bond at any position." [] synonym: "octadecynoic acids" RELATED [ChEBI:] synonym: "octadecynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "a-18:1" RELATED [ChEBI:] synonym: "ODYA" RELATED [ChEBI:] synonym: "ODYAs" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:3999930 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:15904 is_a: CHEBI:59202 is_a: CHEBI:25380 [Term] id: CHEBI:28801 name: stearolic acid alt_id: CHEBI:20840 alt_id: CHEBI:9255 def: "An octadecynoic acid having its triple bond at position 9." [] synonym: "9-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Delta(9)-octadecynoic acid" RELATED [ChEBI:] synonym: "9-ODA" RELATED [ChEBI:] synonym: "Stearolsaeure" RELATED [ChEBI:] synonym: "Octadec-9-insaeure" RELATED [ChEBI:] synonym: "9a-18:1" RELATED [ChEBI:] synonym: "9-stearolic acid" RELATED [ChEBI:] synonym: "octadec-9-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-ODYA" RELATED [ChEBI:] synonym: "Stearolic acid" EXACT [KEGG COMPOUND:] synonym: "9-Stearolic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RGTIBVZDHOMOKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2145586 "PubMed citation" xref: Beilstein:1786634 "Beilstein Registry Number" xref: ChemIDplus:506-24-1 "CAS Registry Number" xref: ChEMBL:584074 "ChEMBL COMPOUND" xref: Reaxys:1786634 "Reaxys Registry Number" xref: CiteXplore:13144781 "PubMed citation" xref: CiteXplore:14063287 "PubMed citation" xref: LIPID MAPS:LMFA01030455 "LIPID MAPS instance" xref: CiteXplore:1664257 "PubMed citation" xref: NIST Chemistry WebBook:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08459 "KEGG COMPOUND" is_a: CHEBI:36034 [Term] id: CHEBI:38362 name: tariric acid def: "An octadecynoic acid having its triple bond at position 6." [] synonym: "octadec-6-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Telfairiasaeure" RELATED [ChEBI:] synonym: "Octadec-6-insaeure" RELATED [ChEBI:] synonym: "Heptadecin-(5)-carbonsaeure" RELATED [ChEBI:] synonym: "Taririnsaeure" RELATED [ChEBI:] synonym: "6-ODYA" RELATED [ChEBI:] synonym: "6-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Delta(6)-octadecynoic acid" RELATED [ChEBI:] synonym: "6-ODA" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC#CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GVZXZHWIIXHZOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030453 "LIPID MAPS instance" xref: CiteXplore:10820107 "PubMed citation" xref: Beilstein:1726530 "Beilstein Registry Number" xref: Reaxys:1726530 "Reaxys Registry Number" xref: CiteXplore:5683973 "PubMed citation" xref: ChEMBL:545183 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:544-74-1 "CAS Registry Number" is_a: CHEBI:36034 [Term] id: CHEBI:38394 name: 11-octadecynoic acid def: "An octadecynoic acid having its triple bond at position 11." [] synonym: "11-octadecynoic acid" EXACT [NIST Chemistry WebBook:] synonym: "Octadec-11-incarbonsaeure" RELATED [ChEBI:] synonym: "11-ODYA" RELATED [ChEBI:] synonym: "Heptadecin-(10)-carbonsaeure" RELATED [ChEBI:] synonym: "Delta(11)-octadecynoic acid" RELATED [ChEBI:] synonym: "11-Octadecynsaeure" RELATED [ChEBI:] synonym: "11-ODA" RELATED [ChEBI:] synonym: "octadec-11-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadec-11-insaeure" RELATED [ChEBI:] synonym: "11-Octadecinsaeure" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC#CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GDRONPBCNLMFBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19220-40-7 "CAS Registry Number" xref: Reaxys:1786641 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030569 "LIPID MAPS instance" is_a: CHEBI:36034 [Term] id: CHEBI:61234 name: octadecadiynoic acid def: "Any C18 straight-chain fatty acid having two C#C triple bonds." [] synonym: "octadecadiynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecadiynoic acids" RELATED [ChEBI:] synonym: "aa-18:2" RELATED [ChEBI:] xref: CiteXplore:1182928 "PubMed citation" is_a: CHEBI:25380 is_a: CHEBI:15904 is_a: CHEBI:59202 is_a: CHEBI:26208 [Term] id: CHEBI:32411 name: 10,12-octadecadiynoic acid def: "An octadecadiynoic acid having its triple bonds at positions 10 and 12." [] synonym: "10a12a-18:2" RELATED [ChEBI:] synonym: "Octadeca-10,12-diinsaeure" RELATED [ChEBI:] synonym: "octadeca-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10,12-octadecadiynoic acid" EXACT [NIST Chemistry WebBook:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC#CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNNYSRHBDYRXCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1786681 "Reaxys Registry Number" xref: NIST Chemistry WebBook:7333-25-7 "CAS Registry Number" xref: CiteXplore:1182928 "PubMed citation" xref: Beilstein:1786681 "Beilstein Registry Number" is_a: CHEBI:61234 [Term] id: CHEBI:36004 name: tetradecenoic acid def: "Any C14 straight-chain monounsaturated fatty acid having one C=C double bond." [] synonym: "tetradecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetradecenoic acids" RELATED [ChEBI:] synonym: "acide tetradecenoique" RELATED [IUPAC:] synonym: "14:1" RELATED [ChEBI:] synonym: "C14:1" RELATED [ChEBI:] synonym: "Tetradecensaeuren" RELATED [ChEBI:] synonym: "Tetradecensaeure" RELATED [ChEBI:] synonym: "acides tetradecenoiques" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:7650027 "PubMed citation" xref: CiteXplore:4955727 "PubMed citation" is_a: CHEBI:15904 is_a: CHEBI:25413 is_a: CHEBI:59202 [Term] id: CHEBI:27781 name: myristoleic acid alt_id: CHEBI:7058 alt_id: CHEBI:25454 def: "A C14, long-chain, monounsaturated fatty acid with cytotoxic and apoptosis-inducing effects." [] synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [ChEBI:] synonym: "9Z-tetradecenoic acid" RELATED [ChEBI:] synonym: "cis-9-tetradecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-tetradec-9-enoic acid" RELATED [ChEBI:] synonym: "(9Z)-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Myristoleic acid" EXACT [KEGG COMPOUND:] synonym: "9-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-Tetradec-9-enoic acid" RELATED [KEGG COMPOUND:] synonym: "C14H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWVWXASSLXJHU-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724311 "Beilstein Registry Number" xref: CiteXplore:11304730 "PubMed citation" xref: LIPID MAPS:LMFA01030051 "LIPID MAPS instance" xref: CiteXplore:11380153 "PubMed citation" xref: ChEMBL:603602 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08322 "KEGG COMPOUND" xref: KEGG COMPOUND:544-64-9 "CAS Registry Number" xref: ChemIDplus:544-64-9 "CAS Registry Number" is_a: CHEBI:36004 relationship: is_conjugate_acid_of CHEBI:32370 is_a: CHEBI:15904 [Term] id: CHEBI:37271 name: trans-2-tetradecenoic acid def: "A 2-tetradecenoic acid having trans-configuration." [] synonym: "(E)-tetradec-2-enoic acid" RELATED [ChEBI:] synonym: "acido trans-2-tetradecenoico" RELATED [ChEBI:] synonym: "C14:1, n-12 trans" RELATED [ChEBI:] synonym: "trans-2-tetradecenoic acid" EXACT [ChEBI:] synonym: "1-tridecenylcarboxylic acid" RELATED [ChEBI:] synonym: "(2E)-tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide trans-2-tetradecenoique" RELATED [ChEBI:] synonym: "(E)-2-tetradecenoic acid" RELATED [ChEBI:] synonym: "trans-tetradec-2-enoic acid" RELATED [ChEBI:] synonym: "14:1, n-12 trans" RELATED [ChEBI:] synonym: "trans-2-Tetradecensaeure" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYFOBGPNPINBU-OUKQBFOZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030047 "LIPID MAPS instance" xref: Beilstein:1935500 "Beilstein Registry Number" xref: CiteXplore:4557429 "PubMed citation" xref: Reaxys:1935500 "Reaxys Registry Number" is_a: CHEBI:36004 is_a: CHEBI:61366 [Term] id: CHEBI:38331 name: 11-tetradecenoic acid def: "A tetradecenoic acid having its double bond in the 11-position." [] synonym: "14:1, n-3" RELATED [ChEBI:] synonym: "acide 11-tetradecenoique" RELATED [ChEBI:] synonym: "11-Tetradecensaeure" RELATED [ChEBI:] synonym: "C14:1, n-3" RELATED [ChEBI:] synonym: "Tetradec-11-ensaeure" RELATED [ChEBI:] synonym: "tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12530216 "PubMed citation" is_a: CHEBI:36004 [Term] id: CHEBI:37274 name: trans-11-tetradecenoic acid def: "The trans-isomer of tetradec-11-enoic acid." [] synonym: "trans-11-tetradecenoic acid" EXACT [ChEBI:] synonym: "18:1 n-3 trans" RELATED [ChEBI:] synonym: "trans-tetradec-11-enoic acid" RELATED [ChEBI:] synonym: "(11E)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide trans-11-tetradecenoique" RELATED [ChEBI:] synonym: "(E)-tetradec-11-enoic acid" RELATED [ChEBI:] synonym: "C18:1 n-3 trans" RELATED [ChEBI:] synonym: "(E)-11-tetradecenoic acid" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8394021 "Beilstein Registry Number" xref: Reaxys:8394021 "Reaxys Registry Number" is_a: CHEBI:38331 [Term] id: CHEBI:37273 name: cis-11-tetradecenoic acid def: "The cis-isomer of tetradec-11-enoic acid." [] synonym: "18:1 n-3 cis" RELATED [ChEBI:] synonym: "acide cis-11-tetradecenoique" RELATED [ChEBI:] synonym: "C18:1 n-3 cis" RELATED [ChEBI:] synonym: "(Z)-tetradec-11-enoic acid" RELATED [ChEBI:] synonym: "(11Z)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-tetradecenoic acid" EXACT [ChEBI:] synonym: "cis-tetradec-11-enoic acid" RELATED [ChEBI:] synonym: "(Z)-11-tetradecenoic acid" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8394020 "Beilstein Registry Number" xref: Reaxys:8394020 "Reaxys Registry Number" xref: CiteXplore:11722204 "PubMed citation" is_a: CHEBI:38331 [Term] id: CHEBI:53206 name: cis-tetradec-7-enoic acid def: "A tetradecenoic acid having a cis-double bond at the 7-position." [] synonym: "(cis-Delta(7))-tetradecenoic acid" RELATED [ChEBI:] synonym: "Tetradec-7c-ensaeure" RELATED [ChEBI:] synonym: "tetradec-7c-enoic acid" RELATED [ChEBI:] synonym: "acido cis-7-tetradecenoico" RELATED [ChEBI:] synonym: "Tetradecensaeure(cis-Delta(7))" RELATED [ChEBI:] synonym: "Tetradecen-(7c)-saeure" RELATED [ChEBI:] synonym: "(7Z)-tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7Z-tetradecenoic acid" RELATED [LIPID MAPS:] synonym: "(Z)-7-tetradecenoic acid" RELATED [ChEBI:] synonym: "(Z)-tetradec-7-enoic acid" RELATED [ChEBI:] synonym: "(7Z)-tetradec-7-enic acid" RELATED [ChEBI:] synonym: "acide cis-7-tetradecenoique" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVXDGKJSUPWREP-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4352242 "PubMed citation" xref: LIPID MAPS:LMFA01030249 "LIPID MAPS instance" xref: Reaxys:1707608 "Reaxys Registry Number" xref: Beilstein:1707608 "Beilstein Registry Number" is_a: CHEBI:36004 [Term] id: CHEBI:61366 name: 2-tetradecenoic acid def: "A tetradecenoic acid having its double bond in the 2-position." [] synonym: "Tetradec-2-ensaeure" RELATED [ChEBI:] synonym: "tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "14:1, n-12" RELATED [ChEBI:] synonym: "acido 2-tetradecanoico" RELATED [ChEBI:] synonym: "omega12-myristoleic acid" RELATED [ChEBI:] synonym: "C14:1, n-12" RELATED [ChEBI:] synonym: "2-Tetradecensaeure" RELATED [ChEBI:] synonym: "acide 2-tetradecenoique" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYFOBGPNPINBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1769631 "Reaxys Registry Number" xref: ChemIDplus:39525-69-4 "CAS Registry Number" is_a: CHEBI:36004 [Term] id: CHEBI:61367 name: 7-tetradecenoic acid def: "A tetradecenoic acid having its double bond in the 7-position." [] synonym: "tetradec-7-enoic acids" RELATED [ChEBI:] synonym: "Tetradec-7-ensaeure" RELATED [ChEBI:] synonym: "7-Tetradecensaeure" RELATED [ChEBI:] synonym: "omega7-myristoleic acid" RELATED [ChEBI:] synonym: "C14:1, n-7" RELATED [ChEBI:] synonym: "7-tetradecenoic acids" RELATED [ChEBI:] synonym: "tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "14:1, n-7" RELATED [ChEBI:] synonym: "acido 7-tetradecanoico" RELATED [ChEBI:] synonym: "acide 7-tetradecenoique" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC)=C([H])CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVXDGKJSUPWREP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8146988 "Reaxys Registry Number" is_a: CHEBI:36004 [Term] id: CHEBI:24548 name: hexadecenoic acid def: "A C16 straight-chain monounsaturated fatty acid having one C=C double bond." [] synonym: "16:1" RELATED [ChEBI:] synonym: "Hexadecensaeure" RELATED [ChEBI:] synonym: "acide hexadecenoique" RELATED [ChEBI:] synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido hexadecenoico" RELATED [ChEBI:] synonym: "acides hexadecenoiques" RELATED [ChEBI:] synonym: "Hexadecensaeuren" RELATED [ChEBI:] synonym: "C16:1" RELATED [ChEBI:] synonym: "acidos hexadecenoicos" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:15904 is_a: CHEBI:59202 [Term] id: CHEBI:28716 name: palmitoleic acid alt_id: CHEBI:25836 alt_id: CHEBI:44696 alt_id: CHEBI:7897 def: "A hexadecenoic acid with a cis-double bond at position C-9." [] synonym: "9-cis-hexadecenoic acid" RELATED [ChEBI:] synonym: "palmitolinoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI:] synonym: "16:1Delta9" RELATED [ChEBI:] synonym: "zoomaric acid" RELATED [EuroFIR:] synonym: "PALMITOLEIC ACID" EXACT [PDBeChem:] synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Palmitoleic acid" EXACT [KEGG COMPOUND:] synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C16H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:373-49-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030056 "LIPID MAPS instance" xref: ChEMBL:603603 "ChEMBL COMPOUND" xref: Beilstein:1725389 "Beilstein Registry Number" xref: ChemIDplus:373-49-9 "CAS Registry Number" xref: PDBeChem:PAM "PDBeChem" xref: KEGG COMPOUND:373-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C08362 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32372 is_a: CHEBI:24548 [Term] id: CHEBI:35464 name: (Z)-hexadec-11-enoic acid def: "A C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis." [] synonym: "11-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "(Z)-11-hexadecenoic acid" RELATED [ChEBI:] synonym: "(11Z)-hexadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=JGMYDQCXGIMHLL-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2271-34-3 "CAS Registry Number" xref: CiteXplore:20691782 "PubMed citation" xref: LIPID MAPS:LMFA01030262 "LIPID MAPS instance" xref: Beilstein:1868541 "Beilstein Registry Number" is_a: CHEBI:24548 [Term] id: CHEBI:35465 name: (Z)-hexadec-7-enoic acid def: "A C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities." [] synonym: "(Z)-7-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "7-hexadecenoic acid" RELATED [ChEBI:] synonym: "(7Z)-hexadec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16:1(n=9)" RELATED [ChEBI:] synonym: "16:1 cis7" RELATED [ChEBI:] synonym: "hypogeic acid" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=PJHOFUXBXJNUAC-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2416-19-5 "CAS Registry Number" xref: Beilstein:1909930 "Beilstein Registry Number" xref: CiteXplore:14641595 "PubMed citation" xref: CiteXplore:20218500 "PubMed citation" is_a: CHEBI:24548 [Term] id: CHEBI:37252 name: (E)-hexadec-2-enoic acid def: "A hexadecenoic acid having a trans-double bond at the 2-position." [] synonym: "t-16:1D2" RELATED [ChEBI:] synonym: "trans-Delta(2)-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-2-hexadecenoic acid" RELATED [ChEBI:] synonym: "t-2-hexadecenoic acid" RELATED [ChEBI:] synonym: "(E)-2-hexadecenoic acid" RELATED [ChEBI:] synonym: "2-palmitoleic acid" RELATED [LIPID MAPS:] synonym: "Gaidic acid" RELATED [LIPID MAPS:] synonym: "(2E)-hexadecenoic acid" RELATED [ChEBI:] synonym: "(2E)-hexadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-hexadec-2-enoic acid" RELATED [ChEBI:] synonym: "2-trans-hexadecenoic acid" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVRMGCSSSYZGSM-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25447-95-4 "CAS Registry Number" xref: Beilstein:1708187 "Beilstein Registry Number" xref: CiteXplore:5929358 "PubMed citation" xref: LIPID MAPS:LMFA01030054 "LIPID MAPS instance" is_a: CHEBI:24548 relationship: has_role CHEBI:25212 [Term] id: CHEBI:22959 name: butenoic acid def: "Any C4, straight-chain fatty acid containing one double bond." [] synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26666 is_a: CHEBI:25413 is_a: CHEBI:59202 [Term] id: CHEBI:17217 name: 2-butenoic acid alt_id: CHEBI:19484 alt_id: CHEBI:1027 alt_id: CHEBI:19485 def: "A butenoic acid having the double bond at position C-2." [] synonym: "2-butenic acid" RELATED [ChEBI:] synonym: "Crotonsaeure" RELATED [ChEBI:] synonym: "3-methylacrylic acid" RELATED [ChemIDplus:] synonym: "alpha-butenoic acid" RELATED [ChemIDplus:] synonym: "beta-methacrylic acid" RELATED [ChemIDplus:] synonym: "CTA" RELATED [ChEBI:] synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-crotonic acid" RELATED [ChemIDplus:] synonym: "beta-methylacrylic acid" RELATED [ChemIDplus:] synonym: "acide crotonique" RELATED [ChEBI:] synonym: "Crotonic acid" RELATED [KEGG COMPOUND:] synonym: "2-Butenoate" RELATED [KEGG COMPOUND:] synonym: "2-Butenoic acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098434 "Beilstein Registry Number" xref: Reaxys:1098434 "Reaxys Registry Number" xref: Gmelin:324286 "Gmelin Registry Number" xref: ChemIDplus:3724-65-0 "CAS Registry Number" xref: KEGG COMPOUND:3724-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01771 "KEGG COMPOUND" is_a: CHEBI:22959 relationship: is_conjugate_acid_of CHEBI:36258 [Term] id: CHEBI:19608 name: 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." [] synonym: "2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=MZXLUQGYWMMWCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0393 "UM-BBD compID" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:49302 [Term] id: CHEBI:19609 name: 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." [] synonym: "2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPYRLHJCKHRRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0400 "UM-BBD compID" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:49302 [Term] id: CHEBI:36253 name: isocrotonic acid def: "A but-2-enoic acid having a cis- double bond at C-2." [] synonym: "(2Z)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-Butenoic Acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Crotonic Acid" RELATED [NIST Chemistry WebBook:] synonym: "perisocrotonic acid" RELATED [ChEBI:] synonym: "(Z)-but-2-enoic acid" RELATED [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030194 "LIPID MAPS instance" xref: NIST Chemistry WebBook:503-64-0 "CAS Registry Number" xref: Reaxys:1719942 "Reaxys Registry Number" xref: ChemIDplus:503-64-0 "CAS Registry Number" xref: Beilstein:1719942 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:36254 is_a: CHEBI:17217 [Term] id: CHEBI:36431 name: angelic acid alt_id: CHEBI:181829 def: "A C4 branched short-chain monounsaturated fatty acid." [] synonym: "acide angelique" RELATED [ChEBI:] synonym: "cis-2-methyl-2-butenoic acid" RELATED [ChEBI:] synonym: "2-methyl-2Z-butenoic acid" RELATED [ChEBI:] synonym: "(2Z)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "acido angelico" RELATED [ChEBI:] synonym: "cis-2-dimethylcrotonic acid" RELATED [ChEBI:] synonym: "2-methylisocrotonic acid" RELATED [ChemIDplus:] synonym: "Z-2-methylcrotonic acid" RELATED [ChEBI:] synonym: "Angelikasaeure" RELATED [ChEBI:] synonym: "Z-2-methyl-2-butenoic acid" RELATED [ChEBI:] synonym: "cis-2,3-dimethylacrylic acid" RELATED [ChEBI:] synonym: "alpha-methylisocrotonic acid" RELATED [ChEBI:] synonym: "Angelicasaeure" RELATED [ChEBI:] synonym: "Angelic acid" EXACT [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01020029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:565-63-9 "CAS Registry Number" xref: Gmelin:1420216 "Gmelin Registry Number" xref: ChemIDplus:565-63-9 "CAS Registry Number" xref: Beilstein:1720302 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36253 is_a: CHEBI:36432 [Term] id: CHEBI:5641 name: heliosupine def: "An azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system." [] synonym: "Cynoglossofine" RELATED [ChemIDplus:] synonym: "Heliosupine" EXACT [KEGG COMPOUND:] synonym: "Cynoglossophine" RELATED [ChemIDplus:] synonym: "Heliosupin" RELATED [NIST Chemistry WebBook:] synonym: "(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Angelyl-9-echimidinylheliotridine" RELATED [KEGG COMPOUND:] synonym: "Cynoglossofin" RELATED [ChemIDplus:] synonym: "C20H31NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRSGCYGUWHGOPY-UKLMUADPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32728-78-2 "CAS Registry Number" xref: KEGG COMPOUND:32728-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C10319 "KEGG COMPOUND" xref: NIST Chemistry WebBook:32728-78-2 "CAS Registry Number" is_a: CHEBI:38295 is_a: CHEBI:51307 relationship: has_functional_parent CHEBI:36431 relationship: has_functional_parent CHEBI:36253 is_a: CHEBI:36432 [Term] id: CHEBI:41131 name: crotonic acid alt_id: CHEBI:36250 alt_id: CHEBI:41125 def: "A but-2-enoic acid with a trans- double bond at C-2." [] synonym: "2-butenoic acid" RELATED [ChEBI:] synonym: "BEO" RELATED [ChEBI:] synonym: "alpha-butenoic acid" RELATED [ChEBI:] synonym: "alpha-crotonic acid" RELATED [ChEBI:] synonym: "(E)-but-2-enoic acid" RELATED [ChEBI:] synonym: "beta-methacrylic acid" RELATED [ChEBI:] synonym: "beta-methylacrylic acid" RELATED [ChEBI:] synonym: "3-methylacrylic acid" RELATED [ChEBI:] synonym: "(2E)-2-butenoic acid" RELATED [ChEBI:] synonym: "trans-Crotonic Acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-Butenoic acid" RELATED [ChemIDplus:] synonym: "(2E)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]\\C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030195 "LIPID MAPS instance" xref: ChEMBL:785372 "ChEMBL COMPOUND" xref: CiteXplore:15960983 "PubMed citation" xref: NIST Chemistry WebBook:107-93-7 "CAS Registry Number" xref: Beilstein:1719943 "Beilstein Registry Number" xref: ChemIDplus:107-93-7 "CAS Registry Number" xref: PDBeChem:BEO "PDBeChem" is_a: CHEBI:17217 relationship: is_conjugate_acid_of CHEBI:35899 [Term] id: CHEBI:9592 name: tiglic acid def: "A 2-methylbut-2-enoic acid having its double bond in trans-configuration." [] synonym: "trans-2,3-dimethylacrylic acid" RELATED [ChEBI:] synonym: "Tiglinsaeure" RELATED [ChEBI:] synonym: "(E)-2-methylbut-2-enoic acid" RELATED [ChemIDplus:] synonym: "Tiglic acid" EXACT [KEGG COMPOUND:] synonym: "(E)-2,3-Dimethylacrylic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-2,3-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-alpha,beta-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "methyl methacrylic acid" RELATED [ChEBI:] synonym: "(E)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:80-59-1 "CAS Registry Number" xref: ChEMBL:181919 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08279 "KEGG COMPOUND" xref: KEGG COMPOUND:80-59-1 "CAS Registry Number" xref: ChemIDplus:80-59-1 "CAS Registry Number" xref: CiteXplore:6045963 "PubMed citation" xref: CiteXplore:17404818 "PubMed citation" xref: LIPID MAPS:LMFA01020030 "LIPID MAPS instance" xref: Gmelin:278139 "Gmelin Registry Number" xref: ChemIDplus:1236500 "Beilstein Registry Number" xref: Reaxys:1236500 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:41131 is_a: CHEBI:36432 [Term] id: CHEBI:36432 name: 2-methylbut-2-enoic acid def: "A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2." [] synonym: "2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethylacrylic acid" RELATED [ChEBI:] synonym: "methylmethacrylic acid" RELATED [ChEBI:] synonym: "tiglic acid" RELATED [ChEBI:] synonym: "2-methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "2-methylcrotonic acid" RELATED [ChEBI:] synonym: "alpha-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13201-46-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13201-46-2 "CAS Registry Number" xref: Beilstein:8541120 "Beilstein Registry Number" xref: Reaxys:8541120 "Reaxys Registry Number" xref: Gmelin:217675 "Gmelin Registry Number" xref: CiteXplore:7558511 "PubMed citation" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:25413 is_a: CHEBI:26666 is_a: CHEBI:62499 [Term] id: CHEBI:37127 name: 3-methylbut-2-enoic acid def: "A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3." [] synonym: "beta-Methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "3,3-Dimethylacrylic acid" RELATED [ChemIDplus:] synonym: "3-Methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "3-Methylcrotonic acid" RELATED [ChemIDplus:] synonym: "beta,beta-Dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta-Dimethacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Senecioic acid" RELATED [ChemIDplus:] synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SENECIC ACID" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YYPNJNDODFVZLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:288688 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:541-47-9 "CAS Registry Number" xref: Beilstein:1720305 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01020097 "LIPID MAPS instance" xref: ChemIDplus:541-47-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:25413 is_a: CHEBI:26666 is_a: CHEBI:62499 [Term] id: CHEBI:50654 name: but-2-enoate ester synonym: "but-2-enoate esters" RELATED [ChEBI:] synonym: "2-butenoate ester" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:51702 [Term] id: CHEBI:9672 name: triangularine def: "A but-2-enoate ester that has formula C18H25NO5." [] synonym: "Triangularine" EXACT [KEGG COMPOUND:] synonym: "6-Angelyl-9-sarracinylretronecine" RELATED [KEGG COMPOUND:] synonym: "[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\\CO)=C/C)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOENJWUGVSLZDQ-NCLHDQKXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5856068 "Beilstein Registry Number" xref: KEGG COMPOUND:87340-27-0 "CAS Registry Number" xref: ChemIDplus:87340-27-0 "CAS Registry Number" xref: KEGG COMPOUND:C10410 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87340-27-0 "CAS Registry Number" is_a: CHEBI:38522 is_a: CHEBI:50654 [Term] id: CHEBI:63917 name: symphytine oxide def: "A pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root." [] synonym: "N-oxidosymphytine" RELATED [ChEBI:] synonym: "(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-4-oxido-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "symphytine N-oxide" RELATED [ChEBI:] synonym: "C20H31NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTHHNSCIBYQVSB-FMYLHMKPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72698-57-8 "CAS Registry Number" is_a: CHEBI:38522 is_a: CHEBI:50654 is_a: CHEBI:35580 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:9375 [Term] id: CHEBI:9375 name: symphytine def: "A but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol." [] synonym: "(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Symphytine" EXACT [KEGG COMPOUND:] synonym: "7-Tiglyl-9-(-)-viridiflorylretronecine" RELATED [KEGG COMPOUND:] synonym: "7-Tiglylretronecine viridiflorate" RELATED [ChemIDplus:] synonym: "C20H31NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVWPTZQHBOWRTF-SMLWLWDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:22571-95-5 "CAS Registry Number" xref: Reaxys:1554309 "Reaxys Registry Number" xref: ChemIDplus:22571-95-5 "CAS Registry Number" xref: CiteXplore:287835 "PubMed citation" xref: CiteXplore:IND90038070 "Agricola citation" xref: KEGG COMPOUND:C10409 "KEGG COMPOUND" xref: CiteXplore:7128756 "PubMed citation" xref: CiteXplore:17401847 "PubMed citation" xref: CiteXplore:11430014 "PubMed citation" xref: CiteXplore:15482618 "PubMed citation" xref: CiteXplore:6579012 "PubMed citation" is_a: CHEBI:50654 is_a: CHEBI:38522 [Term] id: CHEBI:35897 name: but-3-enoic acid def: "That isomer of butenoic acid having the double bond at position C-3." [] synonym: "ethenylacetic acid" RELATED [ChemIDplus:] synonym: "3-butenoic acid" RELATED [ChEBI:] synonym: "beta-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "vinyl acetic acid" RELATED [ChEBI:] synonym: "allylic acid" RELATED [ChEBI:] synonym: "Vinylessigsaeure" RELATED [ChEBI:] synonym: "3-butenoic acid" RELATED [ChemIDplus:] synonym: "but-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propenylcarboxylic acid" RELATED [ChEBI:] synonym: "3-buten-1-oic acid" RELATED [ChEBI:] synonym: "vinylacetic acid" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1699159 "Reaxys Registry Number" xref: Gmelin:362641 "Gmelin Registry Number" xref: ChemIDplus:625-38-7 "CAS Registry Number" xref: NIST Chemistry WebBook:625-38-7 "CAS Registry Number" xref: Beilstein:1699159 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030004 "LIPID MAPS instance" is_a: CHEBI:22959 relationship: is_conjugate_acid_of CHEBI:35900 [Term] id: CHEBI:18558 name: (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C10H9NO4." [] synonym: "(3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid" RELATED [UM-BBD:] synonym: "(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(O)c(\\C=C\\C(=O)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZGJCDWVAPDSDE-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0759 "UM-BBD compID" relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35910 [Term] id: CHEBI:20092 name: 3-isopropylbut-3-enoic acid relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35819 [Term] id: CHEBI:29011 name: cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid alt_id: CHEBI:10477 alt_id: CHEBI:23296 relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35910 [Term] id: CHEBI:60956 name: colneleic acid def: "A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group." [] synonym: "9-oxa-8t10t12c-C18:3" RELATED [ChEBI:] synonym: "9-oxa-8t10t12c-18:3" RELATED [ChEBI:] synonym: "Colneleinsaeure" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid" RELATED [ChEBI:] synonym: "C18H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: Reaxys:3547052 "Reaxys Registry Number" xref: CiteXplore:10072406 "PubMed citation" xref: ChemIDplus:52761-34-9 "CAS Registry Number" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" xref: CiteXplore:4209994 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:60957 is_a: CHEBI:61411 is_a: CHEBI:15904 is_a: CHEBI:59202 [Term] id: CHEBI:60959 name: colnelenic acid def: "A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group." [] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic acid" RELATED [ChEBI:] synonym: "acide colnelenique" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:10072406 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" xref: ChemIDplus:52591-16-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:60960 is_a: CHEBI:59202 is_a: CHEBI:15904 is_a: CHEBI:61411 [Term] id: CHEBI:25635 name: octadecenynoic acid def: "Any C18 polyunsaturated fatty acid containing one C=C and one C#C bond." [] synonym: "octadecenynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecenynoic acids" RELATED [ChEBI:] xref: CiteXplore:4674505 "PubMed citation" xref: CiteXplore:4676643 "PubMed citation" is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:25380 is_a: CHEBI:59202 [Term] id: CHEBI:16423 name: crepenynic acid alt_id: CHEBI:3913 alt_id: CHEBI:23407 alt_id: CHEBI:3912 def: "An octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12." [] synonym: "(Z)-octadec-9-en-12-ynoic acid" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-en-12-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Octadec-9-en-12-in-1-saeure" RELATED [ChEBI:] synonym: "9c12a-18:2" RELATED [ChEBI:] synonym: "cis-9-Octadecen-12-ynoic acid" RELATED [ChemIDplus:] synonym: "Crepenynsaeure" RELATED [ChEBI:] synonym: "Crepenynic acid" EXACT [KEGG COMPOUND:] synonym: "(Z)-9-Octadecen-12-ynoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=SAOSKFBYQJLQOS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2822134 "PubMed citation" xref: LIPID MAPS:LMFA01030742 "LIPID MAPS instance" xref: CiteXplore:5028298 "PubMed citation" xref: CiteXplore:17805875 "PubMed citation" xref: CiteXplore:4086624 "PubMed citation" xref: Reaxys:1911942 "Reaxys Registry Number" xref: ChemIDplus:2277-31-8 "CAS Registry Number" xref: CiteXplore:4676643 "PubMed citation" xref: CiteXplore:17329262 "PubMed citation" xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" xref: KEGG COMPOUND:2277-31-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:14030 is_a: CHEBI:25635 [Term] id: CHEBI:24545 name: hexadecatrienoic acid def: "Any C16 straight-chain fatty acid containing three C=C double bonds." [] synonym: "16:3" RELATED [ChEBI:] synonym: "C16:3" RELATED [ChEBI:] synonym: "hexadecatrienoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:59202 [Term] id: CHEBI:22340 name: all-cis-7,11,13-hexadecatrienoic acid def: "A hexadecatrienoic acid having Z double bonds at positions 7, 11 and 13." [] synonym: "Delta(7,10,13)-hexadecatrienoic acid" RELATED [ChEBI:] synonym: "roughanic acid" RELATED [ChEBI:] synonym: "(7Z,10Z,13Z)-hexadecatrienoic acid" RELATED [ChEBI:] synonym: "Delta(7,10,13)-Hexadecatriensaeure" RELATED [ChEBI:] synonym: "(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-7,10,13-hexadecatrienoic acid" RELATED [ChEBI:] synonym: "C16:3 n-3,5,9 all-cis" RELATED [ChEBI:] synonym: "(Z,Z,Z)-hexadeca-7,10,13-trienoic acid" RELATED [ChEBI:] synonym: "all-cis-hexadeca-7,11,13-trienoic acid" RELATED [ChEBI:] synonym: "C16H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=KBGYPXOSNDMZRV-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20636262 "PubMed citation" xref: Reaxys:4994020 "Reaxys Registry Number" is_a: CHEBI:24545 [Term] id: CHEBI:32385 name: mycomycin def: "A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12." [] synonym: "Trideca-3t,5c,7,8-tetraen-10,12-diinsaeure" RELATED [ChEBI:] synonym: "antiblastin" RELATED [ChemIDplus:] synonym: "(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3t5c7,8,10a12a-C13:6" RELATED [ChEBI:] synonym: "3t5c7,8,10a12a-13:6" RELATED [ChEBI:] synonym: "trideca-3t,5c,7,8-tetraene-10,12-diynoic acid" RELATED [ChEBI:] synonym: "C13H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C=C\\C=C/C=C=CC#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=APNPVBXEWGCCLU-QNRZBPGKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-51-4 "CAS Registry Number" xref: CiteXplore:20344625 "PubMed citation" xref: Beilstein:1708048 "Beilstein Registry Number" xref: CiteXplore:14784717 "PubMed citation" xref: Reaxys:1708048 "Reaxys Registry Number" is_a: CHEBI:15904 is_a: CHEBI:26208 is_a: CHEBI:59202 is_a: CHEBI:25380 is_a: CHEBI:22355 [Term] id: CHEBI:36031 name: docosenoic acid def: "A C22, monounsaturated fatty acid carrying a C=C double bond at any position." [] synonym: "docosenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "22:1" RELATED [ChEBI:] synonym: "C22:1" RELATED [ChEBI:] synonym: "docosenoic acids" RELATED [ChEBI:] synonym: "C22H42O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:410406 "PubMed citation" xref: CiteXplore:7305284 "PubMed citation" xref: CiteXplore:415615 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:59202 is_a: CHEBI:15904 [Term] id: CHEBI:28792 name: erucic acid alt_id: CHEBI:23275 alt_id: CHEBI:4836 def: "A docosenoic acid having a cis- double bond at C-13." [] synonym: "cis-eruic acid" RELATED [ChEBI:] synonym: "(Z)-docos-13-enoic acid" RELATED [ChemIDplus:] synonym: "(Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Erucasaeure" RELATED [ChEBI:] synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-cis-docosenoic acid" RELATED [ChemIDplus:] synonym: "(13Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(13)-docosenoic acid" RELATED [ChEBI:] synonym: "docos-13c-enoic acid" RELATED [ChEBI:] synonym: "cis-13-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "(13Z)-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "Erucic acid" EXACT [KEGG COMPOUND:] synonym: "C22H42O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-86-7 "CAS Registry Number" xref: Reaxys:1728049 "Reaxys Registry Number" xref: Beilstein:1728049 "Beilstein Registry Number" xref: CiteXplore:7847331 "PubMed citation" xref: CiteXplore:1170010 "PubMed citation" xref: Gmelin:177365 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-86-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01030089 "LIPID MAPS instance" xref: ChEMBL:750108 "ChEMBL COMPOUND" xref: KEGG COMPOUND:112-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C08316 "KEGG COMPOUND" is_a: CHEBI:36031 relationship: is_conjugate_acid_of CHEBI:32393 [Term] id: CHEBI:32428 name: cetoleic acid def: "A docosenoic acid having a cis-double bond at position 11." [] synonym: "22:1, n-11 cis" RELATED [ChEBI:] synonym: "cis-Delta(11)-docosenoic acid" RELATED [ChEBI:] synonym: "cis-11-docosenoic acid" RELATED [ChEBI:] synonym: "C22:1, n-11 cis" RELATED [ChEBI:] synonym: "(Z)-docos-11-enoic acid" RELATED [ChEBI:] synonym: "Cetoleinsaeure" RELATED [ChEBI:] synonym: "(11Z)-docos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-docos-11-enoic acid" RELATED [ChEBI:] synonym: "(Z)-11-docosenoic acid" RELATED [ChemIDplus:] synonym: "docos-11c-enoic acid" RELATED [ChEBI:] synonym: "Docos-11c-ensaeure" RELATED [ChEBI:] synonym: "C22H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDZDTDNIULJBE-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1002-96-6 "CAS Registry Number" xref: Reaxys:1728046 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030088 "LIPID MAPS instance" xref: Beilstein:1728046 "Beilstein Registry Number" is_a: CHEBI:36031 relationship: is_conjugate_acid_of CHEBI:32429 [Term] id: CHEBI:60690 name: nitrogen-containing fatty acid def: "Any fatty acid containing nitrogen as either a substituent or a replacement for a methylene carbon." [] synonym: "N-containing fatty acid" RELATED [ChEBI:] synonym: "N-containing fatty acids" RELATED [ChEBI:] synonym: "nitrogen-containing fatty acids" RELATED [ChEBI:] is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:61008 [Term] id: CHEBI:60691 name: aza fatty acid is_a: CHEBI:60690 relationship: is_conjugate_acid_of CHEBI:60870 [Term] id: CHEBI:37755 name: 4-(methylamino)butyric acid def: "An aza fatty acid comprising butyric acid carrying a 4-(methylamino) group." [] synonym: "4-(methylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylaminobutyric acid" RELATED [ChEBI:] synonym: "4-Methylamino-buttersaeure" RELATED [ChEBI:] synonym: "4-(N-methylamino)butyric acid" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKCDAVWJLOAHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1119-48-8 "CAS Registry Number" xref: Reaxys:1744840 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:20441 is_a: CHEBI:39418 is_a: CHEBI:26666 is_a: CHEBI:60691 [Term] id: CHEBI:17645 name: 4-acetamidobutanoic acid alt_id: CHEBI:1777 alt_id: CHEBI:20303 def: "A short-chain fatty acid that is butyric acid in which one of the methyl hydrogens is substituted by the nitrogen of an acetamido group." [] synonym: "4-acetamidobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidobutyrate" RELATED [ChEBI:] synonym: "4-(acetylamino)butyrate" RELATED [ChEBI:] synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-Acetamidobutanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02946 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:11951 is_a: CHEBI:39418 is_a: CHEBI:26666 is_a: CHEBI:60691 [Term] id: CHEBI:60692 name: halo fatty acid def: "Any fatty acid carrying at least one halo substituent." [] synonym: "halogenated FA" RELATED [ChEBI:] synonym: "halogenated fatty acid" RELATED [ChEBI:] synonym: "halogenated fatty acids" RELATED [ChEBI:] synonym: "halo FA" RELATED [ChEBI:] synonym: "halo fatty acids" RELATED [ChEBI:] xref: CiteXplore:13183268 "PubMed citation" is_a: CHEBI:35366 [Term] id: CHEBI:60693 name: fluoro fatty acid def: "Any halo fatty acid containing at least one fluoro substituent." [] synonym: "fluoro-fatty acid" RELATED [ChEBI:] synonym: "fluorinated fatty acid" RELATED [ChEBI:] synonym: "fluoro-fatty acids" RELATED [ChEBI:] synonym: "fluoro fatty acids" RELATED [ChEBI:] synonym: "fluorinated fatty acids" RELATED [ChEBI:] xref: CiteXplore:3535893 "PubMed citation" xref: CiteXplore:2079427 "PubMed citation" is_a: CHEBI:60692 [Term] id: CHEBI:61709 name: bromo fatty acid def: "Any halo fatty acid containing at least one bromo substituent." [] synonym: "bromo-fatty acids" RELATED [ChEBI:] synonym: "brominated fatty acid" RELATED [ChEBI:] synonym: "bromo FAs" RELATED [ChEBI:] synonym: "bromo-fatty acid" RELATED [ChEBI:] synonym: "bromo FA" RELATED [ChEBI:] synonym: "brominated fatty acids" RELATED [ChEBI:] xref: CiteXplore:8377592 "PubMed citation" xref: CiteXplore:10543913 "PubMed citation" xref: CiteXplore:8277824 "PubMed citation" xref: CiteXplore:7968273 "PubMed citation" xref: CiteXplore:18310953 "PubMed citation" is_a: CHEBI:60692 [Term] id: CHEBI:61121 name: oxylipin def: "Any member of the group of bioactive lipids made by oxidation of polyunsaturated fatty acids." [] synonym: "oxylipins" RELATED [ChEBI:] xref: SUBMITTER:11960741 "PubMed citation" is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:62933 [Term] id: CHEBI:18435 name: (+)-7-isojasmonic acid def: "An oxylipin that has formula C12H18O3." [] synonym: "{(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid" RELATED [KEGG COMPOUND:] synonym: "(+)-7-isojasmonic acid" EXACT [ChEBI:] synonym: "C12H18O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-QKMQQOOLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02020003 "LIPID MAPS instance" xref: KEGG COMPOUND:C16317 "KEGG COMPOUND" relationship: has_role CHEBI:24937 is_a: CHEBI:25754 is_a: CHEBI:61121 [Term] id: CHEBI:64095 name: 5,6-Ep-15S-HETE def: "An oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid." [] synonym: "4-{(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraen-1-yl]oxiran-2-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Epoxytetraene" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6S-epoxy-15S-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNHSGCYEQVDEOY-UZDWIPAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14815 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060075 "LIPID MAPS instance" xref: Reaxys:4701572 "Reaxys Registry Number" is_a: CHEBI:26208 is_a: CHEBI:61121 relationship: has_role CHEBI:25212 is_a: CHEBI:15904 [Term] id: CHEBI:61410 name: oxa fatty acid def: "Any fatty acid in which oxygen replaces carbon as the divalent group -O- for the group -CH2." [] synonym: "ether fatty acid" RELATED [ChEBI:] synonym: "ether FA" RELATED [ChEBI:] synonym: "ether fatty acids" RELATED [ChEBI:] synonym: "oxa fatty acids" RELATED [ChEBI:] synonym: "Aetherfettsaeuren" RELATED [ChEBI:] synonym: "oxa FA" RELATED [ChEBI:] synonym: "acidos grasos eter" RELATED [ChEBI:] synonym: "acides gras ether" RELATED [ChEBI:] is_a: CHEBI:35366 [Term] id: CHEBI:61411 name: divinyl ether fatty acid is_a: CHEBI:61410 is_a: CHEBI:26208 is_a: CHEBI:47985 [Term] id: CHEBI:61995 name: lecithin def: "A lipid-rich mixture containing glycerol, fatty acids, phosphoric acid and other components." [] xref: CiteXplore:12545497 "PubMed citation" xref: CiteXplore:17288433 "PubMed citation" is_a: CHEBI:60004 relationship: has_part CHEBI:17754 relationship: has_part CHEBI:35366 [Term] id: CHEBI:61697 name: fatty acid derivative def: "Any organic molecular entity derived from a fatty acid." [] synonym: "FA derivatives" RELATED [ChEBI:] synonym: "FA derivative" RELATED [ChEBI:] synonym: "fatty acid derivatives" RELATED [ChEBI:] is_a: CHEBI:50860 relationship: has_functional_parent CHEBI:35366 [Term] id: CHEBI:23899 name: icosanoid def: "Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA)." [] synonym: "icosanoid" EXACT [LIPID MAPS:] synonym: "icosanoids" RELATED [ChEBI:] synonym: "eicosanoid" RELATED [ChEBI:] synonym: "eicosanoids" RELATED [ChEBI:] xref: Wikipedia:Eicosanoid "Wikipedia" xref: CiteXplore:12697726 "PubMed citation" xref: CiteXplore:16107763 "PubMed citation" xref: LIPID MAPS:LMFA03 "LIPID MAPS class" xref: CiteXplore:2657063 "PubMed citation" xref: CiteXplore:19160658 "PubMed citation" is_a: CHEBI:61697 relationship: is_conjugate_acid_of CHEBI:62937 [Term] id: CHEBI:24644 name: HPETE def: "Mono-hydroperoxy (e)icosatetraenoic acids (HPETEs) are the primary products of lipoxygenase-catalysed oxygenation of arachidonic acid." [] synonym: "HPETEs" RELATED [ChEBI:] synonym: "Mono-hydroperoxy icosatetraenoic acids" RELATED [ChEBI:] is_a: CHEBI:23899 relationship: is_conjugate_acid_of CHEBI:59720 is_a: CHEBI:61051 [Term] id: CHEBI:25029 name: leukotriene def: "Any icosenoid from that family of C20 polyunsaturated fatty acids and their derivatives generated by leukocytes from arachidonic acid, each member having four double bonds of which three are conjugated." [] synonym: "leucotrienes" RELATED [ChEBI:] synonym: "leukotriene" EXACT [ChEBI:] synonym: "leucotriene" RELATED [ChEBI:] synonym: "leukotrienes" RELATED [ChEBI:] synonym: "Leukotriene" EXACT [ChEBI:] synonym: "Leukotrien" RELATED [ChEBI:] synonym: "leukotrienes" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:9561094 "PubMed citation" xref: CiteXplore:3001504 "PubMed citation" xref: CiteXplore:9526099 "PubMed citation" xref: CiteXplore:8842590 "PubMed citation" xref: CiteXplore:10922142 "PubMed citation" xref: CiteXplore:6129158 "PubMed citation" xref: CiteXplore:15794321 "PubMed citation" xref: LIPID MAPS:LMFA0302 "LIPID MAPS class" xref: CiteXplore:6311078 "PubMed citation" xref: CiteXplore:6293196 "PubMed citation" is_a: CHEBI:23899 relationship: is_conjugate_acid_of CHEBI:62942 [Term] id: CHEBI:26347 name: prostanoid def: "The family of natural prostaglandins and prostaglandin-like compounds." [] synonym: "prostanoids" EXACT IUPAC_NAME [IUPAC:] synonym: "prostanoids" RELATED [ChEBI:] synonym: "prostanoid" EXACT [ChEBI:] is_a: CHEBI:23899 relationship: is_conjugate_acid_of CHEBI:62943 [Term] id: CHEBI:26995 name: thromboxane def: "A class of oxygenated oxane derivatives, originally derived from prostaglandin precursors in platelets, that stimulate aggregation of platelets and constriction of blood vessels." [] synonym: "thromboxanes" RELATED [ChEBI:] synonym: "thromboxane" EXACT [ChEBI:] xref: LIPID MAPS:LMFA0303 "LIPID MAPS class" is_a: CHEBI:26347 relationship: is_conjugate_acid_of CHEBI:62945 [Term] id: CHEBI:26996 name: thromboxanes B synonym: "TXB" RELATED [ChEBI:] synonym: "C5H8O3R2" RELATED FORMULA [ChEBI:] synonym: "OC1C[C@H](O)[C@H]([*])[C@@H]([*])O1" RELATED SMILES [ChEBI:] is_a: CHEBI:26995 [Term] id: CHEBI:28728 name: thromboxane B2 alt_id: CHEBI:26994 alt_id: CHEBI:9576 def: "A thromboxanes B that has formula C20H34O6." [] synonym: "TXB2" RELATED [ChEBI:] synonym: "TXB2" RELATED [LIPID MAPS:] synonym: "(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03030002 "LIPID MAPS instance" xref: ChemIDplus:54397-85-2 "CAS Registry Number" xref: ChEMBL:1076310 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05963 "KEGG COMPOUND" is_a: CHEBI:26996 [Term] id: CHEBI:28667 name: 11-dehydro-thromboxane B2 alt_id: CHEBI:710 alt_id: CHEBI:19122 def: "A thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2." [] synonym: "11-dehydro-TXB2" RELATED [ChEBI:] synonym: "11-dehydro-TXB2" RELATED [LIPID MAPS:] synonym: "11-Dehydrothromboxane B2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydro-txb2" RELATED [ChemIDplus:] synonym: "11-Keto-thromboxane B2" RELATED [ChemIDplus:] synonym: "11-Dehydro-thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJYIVXDPWBUJBQ-UHHGALCXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67910-12-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03030004 "LIPID MAPS instance" xref: Reaxys:5826438 "Reaxys Registry Number" xref: ChEMBL:929156 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05964 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28728 is_a: CHEBI:26995 [Term] id: CHEBI:36088 name: thromboxanes A synonym: "TXA" RELATED [ChEBI:] synonym: "C5H6O2R2" RELATED FORMULA [ChEBI:] synonym: "[*][C@@H]1[C@@H]([*])O[C@H]2C[C@@H]1O2" RELATED SMILES [ChEBI:] is_a: CHEBI:26995 [Term] id: CHEBI:15627 name: thromboxane A2 alt_id: CHEBI:18589 alt_id: CHEBI:26993 alt_id: CHEBI:9575 alt_id: CHEBI:10915 def: "A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation." [] synonym: "9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid" RELATED [LIPID MAPS:] synonym: "TXA2" RELATED [ChEBI:] synonym: "TXA-2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Thromboxane A2" EXACT [KEGG COMPOUND:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03030001 "LIPID MAPS instance" xref: KEGG COMPOUND:57576-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C02198 "KEGG COMPOUND" is_a: CHEBI:23931 is_a: CHEBI:36088 relationship: is_conjugate_acid_of CHEBI:57445 [Term] id: CHEBI:36092 name: clavulone def: "A class of esterified prostanoids obtained from marine corals." [] synonym: "clavulones" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0312 "LIPID MAPS class" is_a: CHEBI:26347 [Term] id: CHEBI:34642 name: clavulone I def: "A clavulone that has formula C25H34O7." [] synonym: "methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Clavulone I" EXACT [KEGG COMPOUND:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-NTJQXXRSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3658161 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03120001 "LIPID MAPS instance" xref: KEGG COMPOUND:C13810 "KEGG COMPOUND" is_a: CHEBI:36092 [Term] id: CHEBI:34643 name: clavulone II def: "A clavulone that has formula C25H34O7." [] synonym: "Clavulone II" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5E,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-VZCZYXORSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3658162 "Beilstein Registry Number" xref: KEGG COMPOUND:C13812 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120002 "LIPID MAPS instance" xref: ChemIDplus:85700-43-2 "CAS Registry Number" is_a: CHEBI:36092 relationship: has_role CHEBI:35610 [Term] id: CHEBI:34644 name: clavulone III def: "A clavulone that has formula C25H34O7." [] synonym: "Clavulone III" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5E,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-XJHMFZNOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13813 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120003 "LIPID MAPS instance" is_a: CHEBI:36092 [Term] id: CHEBI:34645 name: clavulone IV def: "A clavulone that has formula C25H34O7." [] synonym: "methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Clavulone IV" EXACT [KEGG COMPOUND:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-FKVRNRQVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13814 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120004 "LIPID MAPS instance" is_a: CHEBI:36092 [Term] id: CHEBI:23902 name: icosenoic acid def: "An icosanoid comprising icosanoic acid having one C=C bond at any position." [] synonym: "iconsenoic acid" RELATED [ChEBI:] synonym: "icosenoic acids" RELATED [ChEBI:] synonym: "20:1" RELATED [ChEBI:] synonym: "C20:1" RELATED [ChEBI:] synonym: "eicosenoic acids" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:6035971 "PubMed citation" xref: CiteXplore:10478934 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:23899 is_a: CHEBI:15904 [Term] id: CHEBI:32419 name: gadoleic acid def: "An icosenoic acid having a cis- double bond at position 9." [] synonym: "9c-Eicosensaeure" RELATED [ChEBI:] synonym: "cis-9-eicosenoic acid" RELATED [ChEBI:] synonym: "eicos-9c-enoic acid" RELATED [ChEBI:] synonym: "Eicos-9c-ensaeure" RELATED [ChEBI:] synonym: "C20:1C" RELATED [ChEBI:] synonym: "(Z)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "(9Z)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(9)-eicosenoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727308 "Beilstein Registry Number" xref: Reaxys:1727308 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030084 "LIPID MAPS instance" is_a: CHEBI:23902 relationship: is_conjugate_acid_of CHEBI:32420 [Term] id: CHEBI:32422 name: gadelaidic acid def: "An icosenoic acid having a trans- double bond at position 9." [] synonym: "9t-Eicosensaeure" RELATED [ChEBI:] synonym: "(9E)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "eicos-9t-enoic acid" RELATED [ChEBI:] synonym: "Eikosen-(9)-saeure-(20)" RELATED [ChEBI:] synonym: "(E)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "trans-Delta(9)-eicosenoic acid" RELATED [ChEBI:] synonym: "Eicos-9t-ensaeure" RELATED [ChEBI:] synonym: "Nonadecen-(10)-carbonsaeure-(1)" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1727309 "Reaxys Registry Number" xref: Beilstein:1727309 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030700 "LIPID MAPS instance" is_a: CHEBI:23902 relationship: is_conjugate_acid_of CHEBI:32423 [Term] id: CHEBI:32425 name: gondoic acid def: "An icosenoic acid having a cis- double bond at position 11." [] synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI:] synonym: "Z-Delta(11)-Eicosensaeure" RELATED [ChEBI:] synonym: "20:1" RELATED [ChEBI:] synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-eicosenoic acid" RELATED [ChEBI:] synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727313 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030085 "LIPID MAPS instance" xref: CiteXplore:14667942 "PubMed citation" xref: CiteXplore:11929276 "PubMed citation" xref: Reaxys:1727313 "Reaxys Registry Number" is_a: CHEBI:23902 relationship: is_conjugate_acid_of CHEBI:32426 [Term] id: CHEBI:36142 name: levuglandin def: "Seco-prostaglandins related formally to the corresponding prostaglandins by aldol condensation." [] synonym: "levuglandins" RELATED [ChEBI:] is_a: CHEBI:23899 [Term] id: CHEBI:34820 name: levuglandin D2 def: "A levuglandin that has formula C20H32O5." [] synonym: "Levuglandin D2" EXACT [KEGG COMPOUND:] synonym: "LGD2" RELATED [KEGG COMPOUND:] synonym: "(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-9,10-secoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13808 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03100002 "LIPID MAPS instance" is_a: CHEBI:36142 [Term] id: CHEBI:34821 name: levuglandin E2 def: "A levuglandin that has formula C20H32O5." [] synonym: "LGE2" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-10,11-secoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "Levuglandin E2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJWAORNTZNRHBP-QNUMDXCLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA03100001 "LIPID MAPS instance" xref: ChemIDplus:91712-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C13807 "KEGG COMPOUND" is_a: CHEBI:36142 [Term] id: CHEBI:53454 name: 5,8,11-icosatriynoic acid def: "A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions." [] synonym: "icosa-5,8,11-triynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Eicosa-5,8,11-triinsaeure" RELATED [ChEBI:] synonym: "5,8,11-eicosatriyenoic acid" RELATED [ChEBI:] synonym: "5,8,11-icosatriynoic acid" EXACT [ChEBI:] synonym: "5,8,11-eicosatriynoic acid" RELATED [ChEBI:] synonym: "5,8,11-ETI" RELATED [SUBMITTER:] synonym: "ETI" RELATED [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC#CCC#CCC#CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=OWYNLPMPYBYKJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11169157 "PubMed citation" xref: ChemIDplus:13488-22-7 "CAS Registry Number" xref: Reaxys:1880112 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030696 "LIPID MAPS instance" xref: CiteXplore:3110073 "PubMed citation" xref: ChEMBL:973228 "ChEMBL COMPOUND" xref: CiteXplore:406933 "PubMed citation" is_a: CHEBI:26208 is_a: CHEBI:23899 is_a: CHEBI:15904 relationship: has_role CHEBI:64995 [Term] id: CHEBI:61703 name: nonclassic icosanoid def: "Any biologically active signalling molecule made by oxygenation of C20 fatty acids other than the classic icosanoids (the leukotrienes and the prostanoids)." [] synonym: "nonclassical icosanoids" RELATED [ChEBI:] synonym: "nonclassical icosanoid" RELATED [ChEBI:] synonym: "nonclassical eicosanoids" RELATED [ChEBI:] synonym: "nonclassical eicosanoid" RELATED [ChEBI:] synonym: "nonclassic eicosanoids" RELATED [ChEBI:] synonym: "nonclassic icosanoids" RELATED [ChEBI:] xref: CiteXplore:10477044 "PubMed citation" is_a: CHEBI:23899 [Term] id: CHEBI:64009 name: hydroperoxy fatty acid def: "Any fatty acid carrying one or more hydroperoxy substituents." [] synonym: "hydroperoxy fatty acids" RELATED [ChEBI:] is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:64012 [Term] id: CHEBI:64008 name: (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid def: "A C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10." [] synonym: "(E,Z)-10-hydroperoxy-8,12-octadecadienoic acid" RELATED [ChemIDplus:] synonym: "10-Hpode" RELATED [ChemIDplus:] synonym: "(8E,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Hydroperoxy-8,12-octadecadienoic acid" RELATED [ChemIDplus:] synonym: "10-hydroperoxy-8E,12Z-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CC(OO)\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=YONQBPOWOZLKHS-UEAALKJISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:90540-32-2 "CAS Registry Number" xref: CiteXplore:2462909 "PubMed citation" xref: CiteXplore:2846544 "PubMed citation" xref: LIPID MAPS:LMFA01040006 "LIPID MAPS instance" xref: CiteXplore:16116283 "PubMed citation" is_a: CHEBI:64009 is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:64006 name: (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid def: "(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10." [] synonym: "10R-HPODE" RELATED [ChEBI:] synonym: "(10R)-10-HPODE" RELATED [ChEBI:] synonym: "(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONQBPOWOZLKHS-HLGVZOAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20045744 "PubMed citation" xref: CiteXplore:19289462 "PubMed citation" is_a: CHEBI:64008 relationship: is_conjugate_acid_of CHEBI:63324 [Term] id: CHEBI:35819 name: branched-chain fatty acid alt_id: CHEBI:22919 alt_id: CHEBI:3166 def: "Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids." [] synonym: "BCFAs" RELATED [ChEBI:] synonym: "BCFA" RELATED [ChEBI:] synonym: "branched-chain fatty acids" RELATED [ChEBI:] synonym: "Branched chain fatty acid" RELATED [KEGG COMPOUND:] xref: CiteXplore:18318842 "PubMed citation" xref: KEGG COMPOUND:C05996 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58955 is_a: CHEBI:35366 [Term] id: CHEBI:39417 name: branched-chain saturated fatty acid def: "Any saturated fatty acid with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acids" RELATED [ChEBI:] synonym: "branched-chain saturated fatty acid" EXACT [ChEBI:] is_a: CHEBI:26607 is_a: CHEBI:35819 relationship: is_conjugate_acid_of CHEBI:58956 [Term] id: CHEBI:43722 name: isomyristic acid alt_id: CHEBI:39249 alt_id: CHEBI:43718 def: "A branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group." [] synonym: "12-Methyltridecancarbonsaeure" RELATED [ChEBI:] synonym: "i14:0" RELATED [ChEBI:] synonym: "12-Methyltridecansaeure" RELATED [ChEBI:] synonym: "12-methyltridecylic acid" RELATED [LIPID MAPS:] synonym: "12-methyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aseanostatin P1" RELATED [ChemIDplus:] synonym: "12-methyltridecanoic acid" RELATED [PDBeChem:] synonym: "C14H28O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=YYVJAABUJYRQJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13208621 "PubMed citation" xref: Reaxys:1769697 "Reaxys Registry Number" xref: NIST Chemistry WebBook:2724-57-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01020007 "LIPID MAPS instance" xref: ChemIDplus:2724-57-4 "CAS Registry Number" xref: PDBeChem:LNG "PDBeChem" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:39250 name: isopentadecanoic acid def: "A branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid carrying a 13-methyl group." [] synonym: "13-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-methylmyristic acid" RELATED [LIPID MAPS:] synonym: "13-Mtd" RELATED [ChemIDplus:] synonym: "13-Methyl-tetradecansaeure" RELATED [ChEBI:] synonym: "Isopentadecylic acid" RELATED [LIPID MAPS:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCYQVNGROEVLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13172183 "PubMed citation" xref: LIPID MAPS:LMFA01020009 "LIPID MAPS instance" xref: ChemIDplus:2485-71-4 "CAS Registry Number" xref: Reaxys:1773830 "Reaxys Registry Number" xref: CiteXplore:7432103 "PubMed citation" xref: ChEMBL:602272 "ChEMBL COMPOUND" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:39251 name: anteisopentadecanoic acid def: "A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent." [] synonym: "12-MTA" RELATED [ChEBI:] synonym: "12-Methyltetradecansaeure" RELATED [ChEBI:] synonym: "12-Methyl-tetradecansaeure" RELATED [ChEBI:] synonym: "12-methyl-tetradecanoic acid" RELATED [ChEBI:] synonym: "15:0ai" RELATED [ChEBI:] synonym: "aseanostatin P5" RELATED [ChemIDplus:] synonym: "sarcinic acid" RELATED [EuroFIR:] synonym: "12-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15:0ai" RELATED [ChEBI:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XKLJLHAPJBUBNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723971 "Reaxys Registry Number" xref: CiteXplore:17295090 "PubMed citation" xref: Beilstein:1723971 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01020008 "LIPID MAPS instance" xref: CiteXplore:15750056 "PubMed citation" xref: ChemIDplus:5502-94-3 "CAS Registry Number" xref: ChEMBL:602273 "ChEMBL COMPOUND" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:51340 name: pristanic acid def: "A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions." [] synonym: "2,6,10,14-tetramethylpentadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide pristanique" RELATED [ChEBI:] synonym: "Pristaninsaeure" RELATED [ChEBI:] synonym: "2,6,10,14-Tetramethyl-pentadecansaeure" RELATED [ChEBI:] synonym: "2,6,10,14-tetramethylpentadecylic acid" RELATED [ChEBI:] synonym: "acido pristanico" RELATED [ChEBI:] synonym: "C19H38O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAHGJZDQXIOYTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11861706 "PubMed citation" xref: CiteXplore:9819701 "PubMed citation" xref: LIPID MAPS:LMFA01020250 "LIPID MAPS instance" xref: ChemIDplus:1189-37-3 "CAS Registry Number" xref: Reaxys:1786841 "Reaxys Registry Number" xref: ChEMBL:840483 "ChEMBL COMPOUND" is_a: CHEBI:39417 is_a: CHEBI:15904 is_a: CHEBI:62499 [Term] id: CHEBI:16285 name: phytanic acid alt_id: CHEBI:8189 alt_id: CHEBI:26111 def: "A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15." [] synonym: "3,7,11,15-Tetramethyl-hexadecansaeure" RELATED [ChEBI:] synonym: "3,7,11,15-tetramethyl hexadecanoic acid" RELATED [ChEBI:] synonym: "3,7,11,15-tetramethyl-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytanic acid" EXACT [KEGG COMPOUND:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01020251 "LIPID MAPS instance" xref: Beilstein:1789963 "Beilstein Registry Number" xref: CiteXplore:9819701 "PubMed citation" xref: CiteXplore:12187408 "PubMed citation" xref: Reaxys:1789963 "Reaxys Registry Number" xref: CiteXplore:17956237 "PubMed citation" xref: KEGG COMPOUND:14721-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" xref: ChemIDplus:14721-66-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:37257 relationship: has_parent_hydride CHEBI:48937 is_a: CHEBI:39417 is_a: CHEBI:15904 is_a: CHEBI:62499 [Term] id: CHEBI:18168 name: 2-oxophytanic acid alt_id: CHEBI:11642 alt_id: CHEBI:1258 def: "A 2-oxo monocarboxylic acid that has formula C20H38O3." [] synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxophytanic acid" EXACT [UniProt:] synonym: "2-Oxophytanate" RELATED [KEGG COMPOUND:] synonym: "C20H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQJGVSCAFSXDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16285 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:58400 [Term] id: CHEBI:38653 name: methylbutyric acid def: "A methyl-branched fatty acid comprising a butyric acid core carrying a single methyl substituent." [] synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13105653 "PubMed citation" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:39417 is_a: CHEBI:62499 [Term] id: CHEBI:37070 name: 2-methylbutyric acid def: "A C5, branched-chain fatty acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria." [] synonym: "alpha-methyl butyric acid" RELATED [LIPID MAPS:] synonym: "2-methylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "ethylmethylacetic acid" RELATED [ChemIDplus:] synonym: "methylethylacetic acid" RELATED [ChemIDplus:] synonym: "alpha-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methybutyric acid" RELATED [ChemIDplus:] synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "butane-2-carboxylic acid" RELATED [ChEBI:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116-53-0 "CAS Registry Number" xref: ChEMBL:741551 "ChEMBL COMPOUND" xref: Beilstein:1098537 "Beilstein Registry Number" xref: NIST Chemistry WebBook:116-53-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01020072 "LIPID MAPS instance" xref: CiteXplore:16751541 "PubMed citation" is_a: CHEBI:38653 relationship: is_conjugate_acid_of CHEBI:48946 [Term] id: CHEBI:45525 name: (R)-2-methylbutyric acid alt_id: CHEBI:45523 alt_id: CHEBI:38654 def: "The (R)-enantiomer of 2-methylbutanoic acid." [] synonym: "(2R)-2-methylbutyric acid" RELATED [ChEBI:] synonym: "2-METHYLBUTANOIC ACID" RELATED [PDBeChem:] synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:744022 "ChEMBL COMPOUND" xref: CiteXplore:2026560 "PubMed citation" xref: PDBeChem:SMB "PDBeChem" xref: Gmelin:1041646 "Gmelin Registry Number" xref: Beilstein:1720484 "Beilstein Registry Number" is_a: CHEBI:37070 relationship: is_enantiomer_of CHEBI:38655 [Term] id: CHEBI:38655 name: (S)-2-methylbutyric acid def: "The (S)-enantiomer of 2-methylbutanoic acid." [] synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-methylbutanoic acid" RELATED [ChEBI:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532948 "Gmelin Registry Number" xref: CiteXplore:2026560 "PubMed citation" xref: Beilstein:1720485 "Beilstein Registry Number" xref: ChEMBL:744021 "ChEMBL COMPOUND" xref: Beilstein:3648078 "Beilstein Registry Number" xref: ChemIDplus:1730-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1730-91-2 "CAS Registry Number" is_a: CHEBI:37070 relationship: is_enantiomer_of CHEBI:45525 [Term] id: CHEBI:63618 name: pravastatin alt_id: CHEBI:8360 def: "A carboxylic ester resulting from the formal condensation or (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin." [] synonym: "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pravastatinum" RELATED INN [ChemIDplus:] synonym: "pravastatin acid" RELATED [ChEBI:] synonym: "pravastatina" RELATED INN [ChemIDplus:] synonym: "(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid" RELATED [ChEBI:] synonym: "pravastatine" RELATED INN [ChemIDplus:] synonym: "pravastatin" RELATED INN [ChemIDplus:] synonym: "C23H36O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278796 "ChEMBL COMPOUND" xref: Wikipedia:Pravastatin "Wikipedia" xref: CiteXplore:21749370 "PubMed citation" xref: CiteXplore:21851379 "PubMed citation" xref: Reaxys:4825538 "Reaxys Registry Number" xref: ChemIDplus:81093-37-0 "CAS Registry Number" xref: KEGG DRUG:D08410 "KEGG DRUG" xref: DrugBank:DB00175 "DrugBank" xref: HMDB:HMDB05022 "HMDB" xref: KEGG COMPOUND:C01844 "KEGG COMPOUND" xref: KEGG COMPOUND:81093-37-0 "CAS Registry Number" is_a: CHEBI:61355 is_a: CHEBI:35868 is_a: CHEBI:33308 is_a: CHEBI:35681 is_a: CHEBI:36785 relationship: has_role CHEBI:35664 relationship: has_functional_parent CHEBI:63655 relationship: has_functional_parent CHEBI:38655 relationship: is_conjugate_acid_of CHEBI:63660 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:35821 [Term] id: CHEBI:28484 name: isovaleric acid alt_id: CHEBI:6069 alt_id: CHEBI:43426 alt_id: CHEBI:24930 def: "A C5, branched-chain saturated fatty acid." [] synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "isobutylformic acid" RELATED [ChemIDplus:] synonym: "Isovaleriansaeure" RELATED [ChEBI:] synonym: "isovalerianic acid" RELATED [ChemIDplus:] synonym: "3-Methylbuttersaeure" RELATED [ChEBI:] synonym: "3-methyl-n-butyric acid" RELATED [ChEBI:] synonym: "isopentanoic acid" RELATED [ChemIDplus:] synonym: "isopropylacetic acid" RELATED [ChemIDplus:] synonym: "3-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "delphinic acid" RELATED [ChemIDplus:] synonym: "3-Methylbutanoic acid" RELATED [KEGG COMPOUND:] synonym: "Isovaleric acid" EXACT [KEGG COMPOUND:] synonym: "ISOVALERIC ACID" EXACT [PDBeChem:] synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1098522 "Beilstein Registry Number" xref: ChEMBL:675728 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01020181 "LIPID MAPS instance" xref: NIST Chemistry WebBook:503-74-2 "CAS Registry Number" xref: Gmelin:101117 "Gmelin Registry Number" xref: KEGG COMPOUND:C08262 "KEGG COMPOUND" xref: KEGG COMPOUND:503-74-2 "CAS Registry Number" xref: PDBeChem:IVA "PDBeChem" xref: ChemIDplus:503-74-2 "CAS Registry Number" is_a: CHEBI:38653 relationship: is_conjugate_acid_of CHEBI:48942 [Term] id: CHEBI:39345 name: 2-(4-chlorophenyl)-3-methylbutyric acid def: "A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position." [] synonym: "2-(4-chlorophenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13ClO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTJMSIIXXKNIDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:692591 "ChEMBL COMPOUND" xref: ChemIDplus:2012-74-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28484 is_a: CHEBI:25384 is_a: CHEBI:36683 [Term] id: CHEBI:5014 name: fenvalerate def: "A carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol." [] synonym: "phenvalerate" RELATED [ChEBI:] synonym: "alpha-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI:] synonym: "Fenvalerate" EXACT [KEGG COMPOUND:] synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "alpha-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI:] synonym: "Pydrin" RELATED [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPJDWWKZLNGGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51630-58-1 "CAS Registry Number" xref: KEGG COMPOUND:51630-58-1 "CAS Registry Number" xref: Beilstein:2025982 "Beilstein Registry Number" xref: Reaxys:2025982 "Reaxys Registry Number" xref: ChEMBL:569660 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39345 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 is_a: CHEBI:33308 is_a: CHEBI:35618 [Term] id: CHEBI:39346 name: esfenvalerate def: "A fenvalerate that has formula C25H22ClNO3." [] synonym: "Fenvalerate (S,S)-isomer" RELATED [ChemIDplus:] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPJDWWKZLNGGM-RPWUZVMVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66230-04-4 "CAS Registry Number" xref: ChEMBL:1331761 "ChEMBL COMPOUND" xref: Beilstein:4275674 "Beilstein Registry Number" is_a: CHEBI:5014 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:33286 [Term] id: CHEBI:39359 name: 2-(4-hydroxyphenyl)-3-methylbutyric acid def: "A phenol that has formula C11H14O3." [] synonym: "2-(4-hydroxyphenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GDBITPXOESTAML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2096386 "Beilstein Registry Number" xref: ChemIDplus:70124-98-0 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:28484 [Term] id: CHEBI:34763 name: flucythrinate def: "An organofluorine acaricide that has formula C26H23F2NO4." [] synonym: "Flucythrinate" EXACT [KEGG COMPOUND:] synonym: "(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H23F2NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBIHOLCMZGAKNG-CGAIIQECSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70124-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C14524 "KEGG COMPOUND" xref: KEGG COMPOUND:70124-77-5 "CAS Registry Number" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_role CHEBI:33286 is_a: CHEBI:38804 is_a: CHEBI:38806 relationship: has_functional_parent CHEBI:39359 [Term] id: CHEBI:39402 name: ZXI 8901 def: "An organofluorine acaricide that has formula C26H22BrF2NO4." [] synonym: "flubrocythrinate" RELATED [ChEBI:] synonym: "[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H22BrF2NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUHNCQOJJZAOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_functional_parent CHEBI:39359 is_a: CHEBI:38804 is_a: CHEBI:38806 is_a: CHEBI:37141 [Term] id: CHEBI:60645 name: 2-hydroxy-3-methylbutyric acid def: "Isovaleric acid substituted at C-2 by an hydroxy group." [] synonym: "2-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyisopentanoic acid" RELATED [HMDB:] synonym: "2-Hydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "3-Methyl-2-hydroxybutyric acid" RELATED [HMDB:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGEWQZIDQIYUNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00407 "HMDB" xref: ChEMBL:744018 "ChEMBL COMPOUND" xref: ChemIDplus:4026-18-0 "CAS Registry Number" xref: Reaxys:1721138 "Reaxys Registry Number" is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:28484 relationship: is_conjugate_acid_of CHEBI:64669 relationship: has_role CHEBI:26619 [Term] id: CHEBI:38648 name: dimethylbutyric acid def: "Any compound comprising a butyric acid skeleton carrying two methyl components." [] synonym: "dimethylbutanoic acids" RELATED [ChEBI:] synonym: "dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylbutyric acids" RELATED [ChEBI:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:39417 is_a: CHEBI:26666 is_a: CHEBI:62499 [Term] id: CHEBI:38647 name: 3,3-dimethylbutyric acid def: "A dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals." [] synonym: "DES-AMINO T-BUTYL GLYCINE" RELATED [PDBeChem:] synonym: "3,3-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "tert-butylacetic acid" RELATED [ChemIDplus:] synonym: "t-butylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLMQPDHYNJCQAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1070-83-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01020079 "LIPID MAPS instance" xref: CiteXplore:10710649 "PubMed citation" xref: Beilstein:1740427 "Beilstein Registry Number" xref: PDBeChem:DTG "PDBeChem" xref: ChemIDplus:1070-83-3 "CAS Registry Number" xref: Gmelin:662934 "Gmelin Registry Number" is_a: CHEBI:38648 [Term] id: CHEBI:38640 name: spiromesifen def: "A butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5." [] synonym: "spiromesifen" EXACT [ChemIDplus:] synonym: "3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" RELATED [IUPAC:] synonym: "2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOLXNESZZPUPJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19784784 "PubMed citation" xref: Patent:CN101584318 "Patent" xref: ChemIDplus:283594-90-1 "CAS Registry Number" xref: Beilstein:9659908 "Beilstein Registry Number" xref: CiteXplore:19170251 "PubMed citation" xref: Reaxys:9659908 "Reaxys Registry Number" xref: CiteXplore:18330133 "PubMed citation" xref: CiteXplore:19479746 "PubMed citation" xref: Patent:CN101578990 "Patent" xref: CiteXplore:18785225 "PubMed citation" xref: CiteXplore:18432613 "PubMed citation" xref: CiteXplore:17171254 "PubMed citation" xref: Patent:US2009156669 "Patent" xref: CiteXplore:21539251 "PubMed citation" xref: KEGG COMPOUND:C18488 "KEGG COMPOUND" xref: CiteXplore:20676519 "PubMed citation" xref: CiteXplore:19418483 "PubMed citation" xref: CiteXplore:17952621 "PubMed citation" relationship: has_functional_parent CHEBI:34833 relationship: has_functional_parent CHEBI:38647 relationship: has_role CHEBI:24852 is_a: CHEBI:50523 [Term] id: CHEBI:38649 name: 2,2-dimethylbutyric acid def: "A brached-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies." [] synonym: "2,2-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DMB" RELATED [ChEBI:] synonym: "alpha,alpha-dimethylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "alpha,alpha-dimethylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VUAXHMVRKOTJKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:142757 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:595-37-9 "CAS Registry Number" xref: CiteXplore:18155649 "PubMed citation" xref: Gmelin:1216794 "Gmelin Registry Number" xref: ChemIDplus:595-37-9 "CAS Registry Number" xref: Beilstein:1720666 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01020078 "LIPID MAPS instance" xref: CiteXplore:20712788 "PubMed citation" xref: CiteXplore:1814736 "PubMed citation" is_a: CHEBI:38648 relationship: has_role CHEBI:25212 [Term] id: CHEBI:38650 name: 2,3-dimethylbutyric acid def: "A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers." [] synonym: "2,3-methylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,beta-dimethylbutanoic acid" RELATED [ChEBI:] synonym: "2,3-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14287-61-7 "CAS Registry Number" xref: ChemIDplus:14287-61-7 "CAS Registry Number" xref: Beilstein:1098615 "Beilstein Registry Number" is_a: CHEBI:38648 [Term] id: CHEBI:38651 name: (R)-2,3-dimethylbutyric acid def: "The (R)-enantiomer of 2,3-butyric acid." [] synonym: "(2R)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720651 "Beilstein Registry Number" is_a: CHEBI:38650 relationship: is_enantiomer_of CHEBI:38652 [Term] id: CHEBI:38652 name: (S)-2,3-dimethylbutyric acid def: "The (S)-enantiomer of 2,3-dimethylbutyric acid." [] synonym: "(2S)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2037639 "Beilstein Registry Number" is_a: CHEBI:38650 relationship: is_enantiomer_of CHEBI:38651 [Term] id: CHEBI:39867 name: valproic acid alt_id: CHEBI:115217 alt_id: CHEBI:39858 alt_id: CHEBI:9926 def: "A branched, short-chain, saturated fatty acid comprising a propyl substituent on a pentanoic acid stem." [] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "Valproinsaeure" RELATED [ChEBI:] synonym: "acidum valproicum" RELATED INN [ChemIDplus:] synonym: "VPA" RELATED [ChEBI:] synonym: "acide valproique" RELATED INN [ChemIDplus:] synonym: "dipropylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "acido valproico" RELATED INN [ChemIDplus:] synonym: "2-n-propyl-n-valeric acid" RELATED [NIST Chemistry WebBook:] synonym: "Di-n-propylessigsaeure" RELATED [ChemIDplus:] synonym: "n-DPA" RELATED [DrugBank:] synonym: "VALPROIC ACID" EXACT [ChEMBL:] synonym: "2-propylpentanoic acid" RELATED [ChEMBL:] synonym: "2-PROPYL-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "di-n-propylacetic acid" RELATED [ChemIDplus:] synonym: "valproic acid" RELATED INN [ChemIDplus:] synonym: "2-propylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propylvaleric acid" RELATED [ChemIDplus:] synonym: "Depakene" RELATED BRAND_NAME [KEGG DRUG:] synonym: "4-heptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C8H16O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCCC(CCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:99-66-1 "CAS Registry Number" xref: DrugBank:DB00313 "DrugBank" xref: CiteXplore:12475192 "PubMed citation" xref: CiteXplore:8681902 "PubMed citation" xref: CiteXplore:19280426 "PubMed citation" xref: CiteXplore:17156483 "PubMed citation" xref: Wikipedia:Valproic_Acid "Wikipedia" xref: PDBeChem:2PP "PDBeChem" xref: ChemIDplus:1750447 "Beilstein Registry Number" xref: KEGG DRUG:D00399 "KEGG DRUG" xref: ChemIDplus:99-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C07185 "KEGG COMPOUND" is_a: CHEBI:39417 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35477 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:16135 name: isobutyric acid alt_id: CHEBI:25337 alt_id: CHEBI:43397 alt_id: CHEBI:40653 alt_id: CHEBI:1212 alt_id: CHEBI:19710 def: "A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2." [] synonym: "alpha-isobutyric acid" RELATED [ChEBI:] synonym: "2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-butyric acid" RELATED [ChEBI:] synonym: "2-Methylpropionsaeure" RELATED [ChEBI:] synonym: "alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "isopropylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "isobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethylacetic acid" RELATED [ChEBI:] synonym: "iso-C3H7COOH" RELATED [NIST Chemistry WebBook:] synonym: "Isobuttersaeure" RELATED [ChEBI:] synonym: "ISOBUTYRIC ACID" EXACT [PDBeChem:] synonym: "2-METHYL-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "Isobutanoate" RELATED [KEGG COMPOUND:] synonym: "Dimethylacetic acid" RELATED [KEGG COMPOUND:] synonym: "Isobutyrate" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "Isobutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-31-2 "CAS Registry Number" xref: Gmelin:49630 "Gmelin Registry Number" xref: CiteXplore:10757489 "PubMed citation" xref: LIPID MAPS:LMFA01020071 "LIPID MAPS instance" xref: CiteXplore:17877388 "PubMed citation" xref: ChEMBL:276437 "ChEMBL COMPOUND" xref: Beilstein:635770 "Beilstein Registry Number" xref: Reaxys:635770 "Reaxys Registry Number" xref: CiteXplore:17580301 "PubMed citation" xref: PDBeChem:ISB "PDBeChem" xref: PDBeChem:ALQ "PDBeChem" xref: KEGG COMPOUND:C02632 "KEGG COMPOUND" xref: KEGG COMPOUND:79-31-2 "CAS Registry Number" xref: ChemIDplus:79-31-2 "CAS Registry Number" xref: ChEBI:c0383 "UM-BBD compID" relationship: is_conjugate_acid_of CHEBI:48944 is_a: CHEBI:26666 is_a: CHEBI:39417 is_a: CHEBI:62499 [Term] id: CHEBI:45133 name: pivalic acid alt_id: CHEBI:35815 alt_id: CHEBI:45132 def: "A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position." [] synonym: "acido pivalico" RELATED [ChEBI:] synonym: "Pivalinsaeure" RELATED [ChEBI:] synonym: "acide 2,2-dimethylpropanoique" RELATED [ChEBI:] synonym: "acide pivalique" RELATED [ChEBI:] synonym: "alpha,alpha-dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "neopentanoic acid" RELATED [ChemIDplus:] synonym: "trimethylacetic acid" RELATED [ChemIDplus:] synonym: "2,2-dimethylpropionic acid" RELATED [ChemIDplus:] synonym: "tert-pentanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PIVALIC ACID" EXACT [PDBeChem:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=IUGYQRQAERSCNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17724113 "PubMed citation" xref: Reaxys:969480 "Reaxys Registry Number" xref: CiteXplore:16430936 "PubMed citation" xref: LIPID MAPS:LMFA01020073 "LIPID MAPS instance" xref: ChEMBL:276172 "ChEMBL COMPOUND" xref: ChemIDplus:75-98-9 "CAS Registry Number" xref: Gmelin:82375 "Gmelin Registry Number" xref: Beilstein:969480 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-98-9 "CAS Registry Number" xref: PDBeChem:PIV "PDBeChem" is_a: CHEBI:39417 is_a: CHEBI:62499 relationship: is_conjugate_acid_of CHEBI:63894 is_a: CHEBI:26666 [Term] id: CHEBI:50784 name: pivalate ester synonym: "pivalate esters" RELATED [ChEBI:] synonym: "trimethylacetate esters" RELATED [ChEBI:] synonym: "2,2-dimethylpropionate esters" RELATED [ChEBI:] synonym: "trimethylacetate ester" RELATED [ChEBI:] synonym: "pivalate ester" EXACT [ChEBI:] synonym: "2,2-dimethylpropionate ester" RELATED [ChEBI:] synonym: "2,2-dimethylpropanoate esters" RELATED [ChEBI:] synonym: "2,2-dimethylpropanoate ester" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:45133 [Term] id: CHEBI:50782 name: 11-deoxycorticosterone pivalate def: "A mineralocorticoid that has formula C26H38O4." [] synonym: "Deoxycorticosterone trimethylacetate" RELATED [ChemIDplus:] synonym: "DOCP" RELATED [DrugBank:] synonym: "DTMA" RELATED [DrugBank:] synonym: "Deoxycortone Trimethylacetate" RELATED [DrugBank:] synonym: "Desoxycortone Pivalate" RELATED [DrugBank:] synonym: "Deoxycorticosterone pivalate" RELATED [ChemIDplus:] synonym: "3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Desoxycorticosterone Trimethylacetate" RELATED [DrugBank:] synonym: "Deoxycortone pivalate" RELATED [ChemIDplus:] synonym: "11-Deoxycorticosterone, pivalate" RELATED [NIST Chemistry WebBook:] synonym: "Desoxycorticosterone pivalate" RELATED [ChemIDplus:] synonym: "C26H38O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVOIQBFMTVCINR-WWMZEODYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3174879 "Beilstein Registry Number" xref: DrugBank:DB01134 "DrugBank" xref: ChemIDplus:808-48-0 "CAS Registry Number" xref: NIST Chemistry WebBook:808-48-0 "CAS Registry Number" xref: ChEMBL:774543 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16827 is_a: CHEBI:50784 is_a: CHEBI:25354 [Term] id: CHEBI:31620 name: flumethasone pivalate def: "A pivalate ester that has formula C27H36F2O6." [] synonym: "6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Flumetasone pivalate" RELATED [KEGG DRUG:] synonym: "C27H36F2O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWRMHDSINXPDHB-OJAGFMMFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2002-29-1 "CAS Registry Number" xref: ChEMBL:774828 "ChEMBL COMPOUND" xref: DrugBank:DB00663 "DrugBank" xref: KEGG DRUG:D01464 "KEGG DRUG" is_a: CHEBI:50784 relationship: has_functional_parent CHEBI:34764 relationship: has_role CHEBI:35472 is_a: CHEBI:24261 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:36885 [Term] id: CHEBI:59583 name: clocortolone pivalate def: "The 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders." [] synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-pivalate" RELATED [ChemIDplus:] synonym: "clocortolone 21-pivalate" RELATED [ChemIDplus:] synonym: "9-chloro-6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H36ClFO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXYZQZLHAIHKKY-GSTUPEFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:34097-16-0 "CAS Registry Number" xref: ChEMBL:774926 "ChEMBL COMPOUND" xref: KEGG DRUG:D02287 "KEGG DRUG" xref: DrugBank:DB00838 "DrugBank" xref: ChemIDplus:34097-16-0 "CAS Registry Number" is_a: CHEBI:47909 is_a: CHEBI:24261 relationship: has_functional_parent CHEBI:59582 relationship: has_role CHEBI:35472 is_a: CHEBI:35346 is_a: CHEBI:50784 relationship: has_role CHEBI:59683 [Term] id: CHEBI:63564 name: tixocortol pivalate def: "The pivalate thioester of tixocortol." [] synonym: "11beta,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalate" RELATED [ChemIDplus:] synonym: "Pivalone" RELATED [ChemIDplus:] synonym: "Tixocortol 21-pivalate" RELATED [ChemIDplus:] synonym: "(11beta)-11,17-dihydroxy-21-((2,2-dimethyl-1-oxopropyl)thio)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "S-(11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BISFDZNIUZIKJD-XDANTLIUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8977714 "PubMed citation" xref: Reaxys:6577822 "Reaxys Registry Number" xref: CiteXplore:21317857 "PubMed citation" xref: CiteXplore:6784735 "PubMed citation" xref: Patent:US4014909 "Patent" xref: KEGG DRUG:D06171 "KEGG DRUG" xref: CiteXplore:6261773 "PubMed citation" xref: CiteXplore:154555 "PubMed citation" xref: ChemIDplus:55560-96-8 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:2893715 "PubMed citation" xref: CiteXplore:6784736 "PubMed citation" xref: Patent:DE2357778 "Patent" xref: CiteXplore:6784734 "PubMed citation" is_a: CHEBI:50858 is_a: CHEBI:51277 relationship: has_functional_parent CHEBI:63560 is_a: CHEBI:50784 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:63562 [Term] id: CHEBI:62499 name: methyl-branched fatty acid def: "Any branched-chain fatty acid containing methyl branches only." [] synonym: "methyl-branched fatty acids" RELATED [ChEBI:] xref: CiteXplore:19747846 "PubMed citation" xref: SUBMITTER:19933331 "PubMed citation" xref: CiteXplore:17030019 "PubMed citation" is_a: CHEBI:35819 [Term] id: CHEBI:58966 name: 4,8,12-trimethyltridecanoic acid def: "A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12." [] synonym: "4,8,12-TMTD" RELATED [ChEBI:] synonym: "4,8,12-tri-Me 13:0" RELATED [ChEBI:] synonym: "4,8,12-trimethyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8,12-tri-Me C13:0" RELATED [ChEBI:] synonym: "trimethyldecanoic acid" RELATED [ChEBI:] synonym: "4,8,12-trimethyldecylic acid" RELATED [ChEBI:] synonym: "C16H32O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=FUYCAQNCWDAOLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1724978 "Reaxys Registry Number" xref: CiteXplore:5656833 "PubMed citation" xref: ChemIDplus:10339-73-8 "CAS Registry Number" xref: ChEBI:LMFA01020249 "LIPID MAPS instance" is_a: CHEBI:15904 is_a: CHEBI:62499 [Term] id: CHEBI:62577 name: (E)-2,4,6-trimethyltetracos-2-enoic acid def: "A branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2." [] synonym: "C27-mycolipenic acid" RELATED [SUBMITTER:] synonym: "(2E)-2,4,6-trimethyltetracos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H52O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC(C)CC(C)\\C=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/b26-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=SJZUAPDAKBPNQS-WNAAXNPUSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3930656 "PubMed citation" xref: SUBMITTER:12207710 "PubMed citation" xref: Reaxys:1800869 "Reaxys Registry Number" is_a: CHEBI:35819 [Term] id: CHEBI:25438 name: mycolic acid def: "Mycolic acids are long fatty acids found in the cell walls of the mycolata taxon, a group of bacteria that includes Mycobacterium tuberculosis, the causative agent of the disease tuberculosis." [] synonym: "mycolic acids" RELATED [ChEBI:] xref: CiteXplore:8466947 "PubMed citation" xref: CiteXplore:3700601 "PubMed citation" xref: CiteXplore:3226228 "PubMed citation" xref: CiteXplore:6427401 "PubMed citation" xref: CiteXplore:18312856 "PubMed citation" xref: CiteXplore:20875402 "PubMed citation" xref: CiteXplore:11491525 "PubMed citation" xref: CiteXplore:18770604 "PubMed citation" xref: CiteXplore:10844652 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:1748873 "PubMed citation" xref: CiteXplore:2306483 "PubMed citation" xref: CiteXplore:1954242 "PubMed citation" xref: CiteXplore:2777756 "PubMed citation" xref: CiteXplore:9044265 "PubMed citation" xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:35819 [Term] id: CHEBI:23398 name: cis-corynomycolic acid is_a: CHEBI:25438 [Term] id: CHEBI:25569 name: nocardic acid is_a: CHEBI:25438 [Term] id: CHEBI:59233 name: methoxy mycolic acid def: "A methoxylated fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C83H164O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)" RELATED InChI [ChEBI:] synonym: "InChIKey=KZLRXNDCHXPYTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8917504 "PubMed citation" xref: CiteXplore:10553679 "PubMed citation" is_a: CHEBI:25438 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59234 name: keto mycolic acid def: "An oxo-substituted fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C82H160O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLOFRDXDXQZKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8917504 "PubMed citation" xref: CiteXplore:10553679 "PubMed citation" is_a: CHEBI:25438 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59235 name: alpha-mycolic acid def: "A cyclopropanated fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C80H156O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBYNMDCXAUWQCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8917504 "PubMed citation" xref: CiteXplore:10553679 "PubMed citation" is_a: CHEBI:25438 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:26619 [Term] id: CHEBI:59476 name: (20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid def: "A mycolic acid having hydroxy, ester and olefin functions in the side-chain." [] synonym: "(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C80H156O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDWNFKYFGGJJH-WCWDXBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25438 [Term] id: CHEBI:59553 name: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid def: "An optically active mycolic acid having hydroxy and olefin functions in the side-chain." [] synonym: "(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H116O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICBYOMZTPOFWIV-QJDRYTGRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25438 [Term] id: CHEBI:42782 name: L-idopyranose 6-monomycolate def: "A monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose" [] synonym: "6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucose monomycolate" RELATED [ChEBI:] synonym: "C66H126O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVARSKHQNMUXIB-WOUBZNJSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14764708 "PubMed citation" xref: PDB:1UQS "PDB" xref: PDBeChem:GMM "PDBeChem" relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:59552 relationship: has_functional_parent CHEBI:59553 is_a: CHEBI:63367 [Term] id: CHEBI:15904 name: long-chain fatty acid alt_id: CHEBI:14529 alt_id: CHEBI:6528 alt_id: CHEBI:13655 alt_id: CHEBI:25075 def: "A fatty acid with a chain length ranging from C13 to C22." [] synonym: "LCFA" RELATED [ChEBI:] synonym: "LCFAs" RELATED [ChEBI:] synonym: "long-chain fatty acids" RELATED [ChEBI:] synonym: "Long-chain fatty acid" EXACT [KEGG COMPOUND:] synonym: "Higher fatty acid" RELATED [KEGG COMPOUND:] synonym: "CHO2R" RELATED FORMULA [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00638 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57560 is_a: CHEBI:35366 [Term] id: CHEBI:28875 name: myristic acid alt_id: CHEBI:278516 alt_id: CHEBI:44232 alt_id: CHEBI:7056 alt_id: CHEBI:26897 def: "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat." [] synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC:] synonym: "n-Tetradecoic acid" RELATED [ChemIDplus:] synonym: "n-Tetradecan-1-oic acid" RELATED [ChemIDplus:] synonym: "acide tetradecanoique" RELATED [ChEBI:] synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Myristinsaeure" RELATED [ChEBI:] synonym: "1-tetradecanecarboxylic acid" RELATED [ChEBI:] synonym: "tetradecoic acid" RELATED [ChEBI:] synonym: "n-tetradecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "14:0" RELATED [ChEBI:] synonym: "MYRISTIC ACID" EXACT [PDBeChem:] synonym: "Tetradecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Myristic acid" EXACT [KEGG COMPOUND:] synonym: "C14H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:544-63-8 "CAS Registry Number" xref: ChemIDplus:544-63-8 "CAS Registry Number" xref: Beilstein:508624 "Beilstein Registry Number" xref: Gmelin:242115 "Gmelin Registry Number" xref: CiteXplore:20920594 "PubMed citation" xref: CiteXplore:19154695 "PubMed citation" xref: ChEMBL:15149689 "PubMed citation" xref: ChEMBL:16554156 "PubMed citation" xref: ChEMBL:16509590 "PubMed citation" xref: ChEMBL:6802973 "PubMed citation" xref: PDBeChem:MYR "PDBeChem" xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" xref: KEGG COMPOUND:544-63-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01010014 "LIPID MAPS instance" relationship: is_conjugate_acid_of CHEBI:30807 is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:15756 name: palmitic acid alt_id: CHEBI:44952 alt_id: CHEBI:14730 alt_id: CHEBI:24541 alt_id: CHEBI:29889 alt_id: CHEBI:233028 alt_id: CHEBI:24540 def: "A straight-chain, sixteen-carbon, saturated long-chain fatty acid." [] synonym: "1-hexyldecanoic acid" RELATED [HMDB:] synonym: "n-hexadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cetylic acid" RELATED [KEGG COMPOUND:] synonym: "Hexaectylic acid" RELATED [HMDB:] synonym: "Hexadecylic acid" RELATED [HMDB:] synonym: "Palmitic acid" EXACT [KEGG COMPOUND:] synonym: "Pentadecanecarboxylic acid" RELATED [ChemIDplus:] synonym: "Palmitinic acid" RELATED [HMDB:] synonym: "C16 fatty acid" RELATED [HMDB:] synonym: "Palmitinsaeure" RELATED [ChEBI:] synonym: "hexadecoic acid" RELATED [ChEBI:] synonym: "1-Pentadecanecarboxylic acid" RELATED [ChemIDplus:] synonym: "CH3-[CH2]14-COOH" RELATED [IUPAC:] synonym: "hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-hexadecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C16:0" RELATED [LIPID MAPS:] synonym: "palmitic acid" EXACT [UniProt:] synonym: "PALMITIC ACID" EXACT [PDBeChem:] synonym: "C16H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57-10-3 "CAS Registry Number" xref: HMDB:HMDB00220 "HMDB" xref: CiteXplore:17439666 "PubMed citation" xref: CiteXplore:12492626 "PubMed citation" xref: Gmelin:190200 "Gmelin Registry Number" xref: Beilstein:607489 "Beilstein Registry Number" xref: Reaxys:607489 "Reaxys Registry Number" xref: DrugBank:DB03796 "DrugBank" xref: MetaCyc:PALMITATE "MetaCyc" xref: Wikipedia:Palmitic_acid "Wikipedia" xref: ChemIDplus:57-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C00249 "KEGG COMPOUND" xref: KEGG DRUG:D05341 "KEGG DRUG" xref: PDBeChem:PLM "PDBeChem" xref: LIPID MAPS:LMFA01010001 "LIPID MAPS instance" xref: ChEMBL:15357969 "PubMed citation" xref: ChEMBL:16509590 "PubMed citation" xref: ChEMBL:17502136 "PubMed citation" xref: ChEMBL:16884313 "PubMed citation" is_a: CHEBI:15904 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:7896 relationship: has_role CHEBI:26619 [Term] id: CHEBI:34295 name: 2-methoxyhexadecanoic acid def: "A long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges." [] synonym: "2-Methoxyhexadecanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-Methoxyhexadecanoate" RELATED [KEGG COMPOUND:] synonym: "2-methoxy-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=YNBIUHDYZWCBSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9599277 "PubMed citation" xref: LIPID MAPS:LMFA01080009 "LIPID MAPS instance" xref: Beilstein:1786815 "Beilstein Registry Number" xref: KEGG COMPOUND:C13947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:39418 is_a: CHEBI:15904 [Term] id: CHEBI:38244 name: (R)-2-methoxyhexadecanoic acid def: "A 2-methoxyhexadecanoic acid that has formula C17H34O3." [] synonym: "(2R)-2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNBIUHDYZWCBSF-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8501819 "Beilstein Registry Number" is_a: CHEBI:34295 [Term] id: CHEBI:32365 name: margaric acid def: "A C17 saturated fatty acid and trace component of fats in ruminants." [] synonym: "n-heptadecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "margaric acid" EXACT [ChemIDplus:] synonym: "Margarinsaeure" RELATED [ChEBI:] synonym: "n-heptadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]15-COOH" RELATED [IUPAC:] synonym: "margarinic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptadecylic acid" RELATED [ChEBI:] synonym: "n-heptadecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptadecoic acid" RELATED [ChEBI:] synonym: "17:0" RELATED [ChEBI:] synonym: "C17H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Heptadecanoic_acid "Wikipedia" xref: CiteXplore:17439666 "PubMed citation" xref: CiteXplore:13400103 "PubMed citation" xref: NIST Chemistry WebBook:506-12-7 "CAS Registry Number" xref: ChEMBL:750769 "ChEMBL COMPOUND" xref: CiteXplore:13403863 "PubMed citation" xref: Gmelin:253195 "Gmelin Registry Number" xref: HMDB:HMDB02259 "HMDB" xref: Reaxys:1781004 "Reaxys Registry Number" xref: ChemIDplus:506-12-7 "CAS Registry Number" xref: Beilstein:1781004 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010017 "LIPID MAPS instance" xref: MetaCyc:CPD-7830 "MetaCyc" xref: CiteXplore:13269382 "PubMed citation" is_a: CHEBI:15904 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:32366 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28842 name: stearic acid alt_id: CHEBI:45710 alt_id: CHEBI:25631 def: "A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics." [] synonym: "n-octadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Octadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "CH3-[CH2]16-COOH" RELATED [IUPAC:] synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide octadecanoique" RELATED [ChEBI:] synonym: "Oktadekansaeure" RELATED [ChEBI:] synonym: "acide stearique" RELATED [ChEBI:] synonym: "Stearinsaeure" RELATED [ChemIDplus:] synonym: "octadecoic acid" RELATED [ChEBI:] synonym: "Octadecansaeure" RELATED [ChemIDplus:] synonym: "C18:0" RELATED [ChemIDplus:] synonym: "18:0" RELATED [ChEBI:] synonym: "STEARIC ACID" EXACT [PDBeChem:] synonym: "C18H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: MetaCyc:STEARIC_ACID "MetaCyc" xref: CiteXplore:18982377 "PubMed citation" xref: DrugBank:DB03193 "DrugBank" xref: KEGG DRUG:D00119 "KEGG DRUG" xref: HMDB:HMDB00827 "HMDB" xref: CiteXplore:19468063 "PubMed citation" xref: ChemIDplus:57-11-4 "CAS Registry Number" xref: Beilstein:608585 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010018 "LIPID MAPS instance" xref: ChEMBL:166234 "ChEMBL COMPOUND" xref: Gmelin:11738 "Gmelin Registry Number" xref: Reaxys:608585 "Reaxys Registry Number" xref: NIST Chemistry WebBook:57-11-4 "CAS Registry Number" xref: Wikipedia:Stearic_acid "Wikipedia" xref: PDBeChem:STE "PDBeChem" xref: ChEBI:C01530 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:25629 is_a: CHEBI:15904 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:32926 relationship: is_conjugate_acid_of CHEBI:231588 relationship: has_role CHEBI:26619 [Term] id: CHEBI:33197 name: (R)-10-hydroxystearic acid alt_id: CHEBI:304 alt_id: CHEBI:18644 def: "A hydroxy monocarboxylic acid that has formula C18H36O3." [] synonym: "(10R)-10-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-10-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZZVPKITDJCPV-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6720081 "Beilstein Registry Number" xref: KEGG COMPOUND:638-26-6 "CAS Registry Number" xref: KEGG COMPOUND:C03195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:15683 [Term] id: CHEBI:19660 name: 2-hydroxystearic acid relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:49302 [Term] id: CHEBI:15913 name: (R)-2-hydroxystearic acid alt_id: CHEBI:18653 alt_id: CHEBI:312 alt_id: CHEBI:10975 def: "The (R)-enantiomer of 2-hydroxystearic acid." [] synonym: "(2R)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxystearate" RELATED [ChEBI:] synonym: "(R)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxystearic acid" EXACT [UniProt:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:629-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C03042 "KEGG COMPOUND" is_a: CHEBI:19660 relationship: is_conjugate_acid_of CHEBI:57562 [Term] id: CHEBI:18129 name: (S)-2-hydroxystearic acid alt_id: CHEBI:383 alt_id: CHEBI:11037 alt_id: CHEBI:18741 def: "An optically active form of 2-hydroxystearic acid having (S)-configuration." [] synonym: "(2S)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxystearic acid" EXACT [UniProt:] synonym: "(S)-2-hydroxystearate" RELATED [ChEBI:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050286 "LIPID MAPS instance" xref: KEGG COMPOUND:C03045 "KEGG COMPOUND" is_a: CHEBI:19660 relationship: is_conjugate_acid_of CHEBI:58386 [Term] id: CHEBI:30820 name: 2-oxostearic acid alt_id: CHEBI:19756 alt_id: CHEBI:1260 def: "A 2-oxo monocarboxylic acid that has formula C18H34O3." [] synonym: "2-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxostearic acid" EXACT [ChEBI:] synonym: "2-Oxooctadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCAMRNDACLKGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060119 "LIPID MAPS instance" xref: Beilstein:1789750 "Beilstein Registry Number" xref: KEGG COMPOUND:C00869 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:17162 [Term] id: CHEBI:50578 name: 3-hydroxystearic acid def: "A 3-hydroxy monocarboxylic acid that has formula C18H36O3." [] synonym: "3-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyoctadecanoate" RELATED [ChemIDplus:] synonym: "C18H36O3" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=POMQYTSPMKEQNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17773-30-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01050055 "LIPID MAPS instance" xref: Beilstein:1791497 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35969 [Term] id: CHEBI:50579 name: (S)-3-hydroxystearic acid def: "An optically active form of 3-hydroxystearic acid having (S)-configuration." [] synonym: "(3S)-3-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POMQYTSPMKEQNB-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50578 [Term] id: CHEBI:25634 name: octadecenoic acid def: "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain." [] synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:7276754 "PubMed citation" xref: CiteXplore:19106329 "PubMed citation" xref: CiteXplore:18832207 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:36021 name: 9-octadecenoic acid def: "A C18, unsubstituted fatty acid with a double bond at C-9." [] synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18:1, n-9" RELATED [ChEBI:] synonym: "C18:1, n-9" RELATED [ChEBI:] synonym: "Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2027-47-6 "CAS Registry Number" xref: Beilstein:1726541 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2027-47-6 "CAS Registry Number" is_a: CHEBI:25634 relationship: has_parent_hydride CHEBI:37605 is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:27997 name: elaidic acid alt_id: CHEBI:10546 alt_id: CHEBI:23903 alt_id: CHEBI:42209 def: "A 9-octadecenoic acid and the trans-isomer of oleic acid." [] synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "Elaidinsaeure" RELATED [ChEBI:] synonym: "9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Acide elaidique" RELATED [KEGG COMPOUND:] synonym: "Elaidic acid" EXACT [KEGG COMPOUND:] synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Elaidic acid" RELATED [KEGG COMPOUND:] synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG COMPOUND:] synonym: "(E)-Oleic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Oleic acid" RELATED [KEGG COMPOUND:] synonym: "trans-9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Elaidinsaure" RELATED [KEGG COMPOUND:] synonym: "(9E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "9-OCTADECENOIC ACID" RELATED [PDBeChem:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:112-79-8 "CAS Registry Number" xref: ChEMBL:565443 "ChEMBL COMPOUND" xref: CiteXplore:8018112 "PubMed citation" xref: ChemIDplus:112-79-8 "CAS Registry Number" xref: CiteXplore:10342226 "PubMed citation" xref: Beilstein:1726543 "Beilstein Registry Number" xref: CiteXplore:881948 "PubMed citation" xref: Gmelin:171874 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01030073 "LIPID MAPS instance" xref: KEGG COMPOUND:112-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C01712 "KEGG COMPOUND" xref: PDBeChem:ELA "PDBeChem" is_a: CHEBI:36021 relationship: has_parent_hydride CHEBI:37607 relationship: is_conjugate_acid_of CHEBI:30825 relationship: is_conjugate_acid_of CHEBI:231086 [Term] id: CHEBI:46902 name: cholesteryl elaidate def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." [] synonym: "(3beta)-cholest-5-en-3-yl (9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C\\CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-WYIFMRBMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3229821 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27997 is_a: CHEBI:46900 [Term] id: CHEBI:53759 name: trielaidin def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid." [] synonym: "propane-1,2,3-triyl tris[(9E)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E,9'E,9''E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [ChemIDplus:] synonym: "Glycerol trielaidate" RELATED [ChemIDplus:] synonym: "Trielaidoylglycerol" RELATED [ChemIDplus:] synonym: "(E,E,E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,2,3-triyl (9E,9'E,9''E)tris-octadec-9-enoate" RELATED [IUPAC:] synonym: "C57H104O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C\\CCCCCCCC)OC(=O)CCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYFQTYBJUILEZ-WUOFIQDXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1718693 "Beilstein Registry Number" xref: NIST Chemistry WebBook:537-39-3 "CAS Registry Number" xref: ChemIDplus:537-39-3 "CAS Registry Number" is_a: CHEBI:17855 relationship: has_functional_parent CHEBI:27997 [Term] id: CHEBI:16196 name: oleic acid alt_id: CHEBI:44741 alt_id: CHEBI:104361 alt_id: CHEBI:7741 alt_id: CHEBI:25664 def: "An octadec-9-enoic acid having a cis- double bond." [] synonym: "C18:1 n-9" RELATED [ChEBI:] synonym: "Oelsaeure" RELATED [ChEBI:] synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "cis-9-octadecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Oelsaeure" RELATED [ChEBI:] synonym: "18:1Delta9cis" RELATED [ChEBI:] synonym: "18:1 n-9" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-oleic acid" RELATED [ChEBI:] synonym: "OLEIC ACID" EXACT [PDBeChem:] synonym: "Octadec-9-enoic acid" RELATED [ChEMBL:] synonym: "Oleic acid" EXACT [KEGG COMPOUND:] synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:112-80-1 "CAS Registry Number" xref: Beilstein:1726542 "Beilstein Registry Number" xref: Gmelin:57556 "Gmelin Registry Number" xref: ChemIDplus:112-80-1 "CAS Registry Number" xref: CiteXplore:18772370 "PubMed citation" xref: Gmelin:109551 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01030002 "LIPID MAPS instance" xref: CiteXplore:6205897 "PubMed citation" xref: CiteXplore:11304127 "PubMed citation" xref: Reaxys:1726542 "Reaxys Registry Number" xref: PDBeChem:OLA "PDBeChem" xref: KEGG COMPOUND:112-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C00712 "KEGG COMPOUND" is_a: CHEBI:36021 relationship: has_parent_hydride CHEBI:37604 relationship: is_conjugate_acid_of CHEBI:30823 [Term] id: CHEBI:46898 name: cholesteryl oleate alt_id: CHEBI:34634 alt_id: CHEBI:39859 def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." [] synonym: "cholest-5-en-3-yl (9Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesteryl cis-9-octadecenoate" RELATED [ChemIDplus:] synonym: "oleoylcholesterol" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "Cholesteryl cis-9-octadecenoate" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-en-3-beta-yl oleate" RELATED [KEGG COMPOUND:] synonym: "Cholesteryl oleate" EXACT [KEGG COMPOUND:] synonym: "CHOLESTERYL OLEATE" EXACT [PDBeChem:] synonym: "C45H78O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-RMUVNZEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2343071 "Beilstein Registry Number" xref: LIPID MAPS:LMST01020003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:303-43-5 "CAS Registry Number" xref: ChEMBL:724338 "ChEMBL COMPOUND" xref: ChemIDplus:303-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C14641 "KEGG COMPOUND" xref: KEGG COMPOUND:303-43-5 "CAS Registry Number" xref: PDBeChem:2OB "PDBeChem" is_a: CHEBI:46900 relationship: has_functional_parent CHEBI:16196 [Term] id: CHEBI:53753 name: triolein def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid." [] synonym: "Oleic triglyceride" RELATED [ChemIDplus:] synonym: "Glycerin trioleate" RELATED [ChemIDplus:] synonym: "1,2,3-tri-(9Z-octadecenoyl)-glycerol" RELATED [LIPID MAPS:] synonym: "Oleyl triglyceride" RELATED [ChemIDplus:] synonym: "Glyceryl trioleate" RELATED [ChemIDplus:] synonym: "Glycerol, tri(cis-9-octadecenoate)" RELATED [ChemIDplus:] synonym: "Trioleoylglyceride" RELATED [ChemIDplus:] synonym: "propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate" RELATED [IUPAC:] synonym: "Glycerol triolein" RELATED [ChemIDplus:] synonym: "Glyceryl-1,2,3-trioleate" RELATED [ChemIDplus:] synonym: "Glycerol trioleate" RELATED [ChemIDplus:] synonym: "Oleic acid triglyceride" RELATED [ChemIDplus:] synonym: "Trioleoylglycerol" RELATED [ChemIDplus:] synonym: "propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Olein" RELATED [ChemIDplus:] synonym: "C57H104O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYFQTYBJUILEZ-IUPFWZBJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1718692 "Beilstein Registry Number" xref: LIPID MAPS:LMGL03010250 "LIPID MAPS instance" xref: ChemIDplus:122-32-7 "CAS Registry Number" xref: NIST Chemistry WebBook:122-32-7 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" relationship: has_functional_parent CHEBI:16196 is_a: CHEBI:17855 [Term] id: CHEBI:36022 name: octadec-6-enoic acid def: "An octadecenoic acid having a cis- or trans- double bond at position 6." [] synonym: "6-Octadecensaeure" RELATED [ChEBI:] synonym: "octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadec-6-ensaeure" RELATED [ChEBI:] synonym: "C18:1n-6" RELATED [ChEBI:] synonym: "18:1n-6" RELATED [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1786506 "Reaxys Registry Number" is_a: CHEBI:25634 [Term] id: CHEBI:28194 name: petroselinic acid alt_id: CHEBI:25945 alt_id: CHEBI:8032 def: "The cis-isomer of octadec-6-enoic acid, a long-chain fatty acid." [] synonym: "(6Z)-petroselinic acid" RELATED [ChEBI:] synonym: "cis-omega-12-octadecenoic acid" RELATED [ChEBI:] synonym: "Petroselinsaeure" RELATED [ChEBI:] synonym: "(6Z)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-petroselinic acid" RELATED [ChEBI:] synonym: "cis-octadec-6-enoic acid" RELATED [ChEBI:] synonym: "(Z)-6-octadecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(6)-octadecenoic acid" RELATED [ChEBI:] synonym: "Petroseleninsaeure" RELATED [ChEBI:] synonym: "Octadec-6c-ensaere" RELATED [ChEBI:] synonym: "Petroselinic acid" EXACT [KEGG COMPOUND:] synonym: "(6Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-6-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1726527 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030066 "LIPID MAPS instance" xref: ChemIDplus:593-39-5 "CAS Registry Number" xref: Reaxys:1726527 "Reaxys Registry Number" xref: CiteXplore:9635505 "PubMed citation" xref: NIST Chemistry WebBook:593-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C08363 "KEGG COMPOUND" xref: KEGG COMPOUND:593-39-5 "CAS Registry Number" is_a: CHEBI:36022 relationship: is_conjugate_acid_of CHEBI:32375 [Term] id: CHEBI:30829 name: petroselaidic acid def: "The trans-isomer of octadec-6-enoic acid, a long-chain fatty acid." [] synonym: "octadec-6t-enoic acid" RELATED [ChEBI:] synonym: "trans-octadec-6-enoic acid" RELATED [ChEBI:] synonym: "6E-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "trans-Delta(6)-octadecenoic acid" RELATED [ChEBI:] synonym: "Octadec-6t-ensaeure" RELATED [ChEBI:] synonym: "trans-6-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "(6E)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-OUKQBFOZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1726528 "Reaxys Registry Number" xref: Beilstein:1726528 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030067 "LIPID MAPS instance" is_a: CHEBI:36022 relationship: is_conjugate_acid_of CHEBI:32377 [Term] id: CHEBI:50573 name: octadec-2-enoic acid def: "An octadecenoic acid with the double bond at position 2." [] synonym: "2-octadecenoic acids" RELATED [ChEBI:] synonym: "octadec-2-enoic acids" RELATED [ChEBI:] synonym: "2-octadecenoic acid" RELATED [ChEBI:] synonym: "octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18:1, n-16" RELATED [ChEBI:] synonym: "Octadec-2-ensaeure" RELATED [ChEBI:] synonym: "2-octadecenic acid" RELATED [ChEBI:] synonym: "2-Octadecensaeure" RELATED [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1725693 "Reaxys Registry Number" is_a: CHEBI:25634 relationship: has_parent_hydride CHEBI:50574 [Term] id: CHEBI:50572 name: trans-octadec-2-enoic acid def: "An octadec-2-enoic acid having a trans- double bond." [] synonym: "(2E)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octadec-2t-enoic acid" RELATED [ChEBI:] synonym: "C18:1 (n-16), trans" RELATED [ChEBI:] synonym: "trans-2-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "(E)-2-octadecenoic acid" RELATED [ChEBI:] synonym: "Octadec-2t-ensaeure" RELATED [ChEBI:] synonym: "trans-Heptadecen-(1)-carbonsaeure" RELATED [ChEBI:] synonym: "18:1 (n-16), trans" RELATED [ChEBI:] synonym: "trans-2-oleic acid" RELATED [LIPID MAPS:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-WUKNDPDISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1725695 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030062 "LIPID MAPS instance" is_a: CHEBI:50573 [Term] id: CHEBI:50575 name: cis-octadec-2-enoic acid def: "An octadec-2-enoic acid having a cis- double bond." [] synonym: "(2Z)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-octadec-2-enoic acid" RELATED [ChEBI:] synonym: "octadec-2c-enoic acid" RELATED [ChEBI:] synonym: "cis-octadec-2-enoic acid" EXACT [ChEBI:] synonym: "Octadec-2c-ensaeure" RELATED [ChEBI:] synonym: "cis-Octadecen-(2)-saeure" RELATED [ChEBI:] synonym: "C18:1, n-16, cis" RELATED [ChEBI:] synonym: "cis-Delta(2)-octadecenoic acid" RELATED [ChEBI:] synonym: "octadec-cis-2-ene-1-carboxylic acid" RELATED [ChEBI:] synonym: "Octadec-cis-2-encarbonsaeure" RELATED [ChEBI:] synonym: "cis-2-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "(Z)-2-octadecenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(2)-Octadecensaeure" RELATED [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-MSUUIHNZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1725694 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01030061 "LIPID MAPS instance" is_a: CHEBI:50573 [Term] id: CHEBI:52288 name: lysophosphatidic acid def: "LPA is a phospholipid derivative that acts as a potent signaling molecule. LPA acts as a potent mitogen due to its activation of three high-affinity GPCRs." [] synonym: "LPA" RELATED [SUBMITTER:] synonym: "2-hydroxy-3-(phosphonooxy)propyl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41O7P" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=WRGQSWVCFNIUNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22002-87-5 "CAS Registry Number" relationship: has_role CHEBI:52290 is_a: CHEBI:25634 [Term] id: CHEBI:36001 name: heptadecenoic acid synonym: "heptadecenoic acids" RELATED [ChEBI:] is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:27105 name: tridecadienoic acid synonym: "tridecadienoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:36024 name: trideca-2,6-dienoic acid is_a: CHEBI:27105 [Term] id: CHEBI:42504 name: pentadecanoic acid alt_id: CHEBI:42502 alt_id: CHEBI:39108 def: "A straight-chain, fifteen-carbon carboxylic acid with no heteroatoms; a long-chain of mainly ruminant origin." [] synonym: "PENTADECANOIC ACID" EXACT [PDBeChem:] synonym: "pentadecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-pentadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1773831 "Beilstein Registry Number" xref: ChEMBL:546431 "ChEMBL COMPOUND" xref: PDBeChem:F15 "PDBeChem" xref: LIPID MAPS:LMFA01010015 "LIPID MAPS instance" xref: ChemIDplus:1002-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1002-84-2 "CAS Registry Number" is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:15615 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid alt_id: CHEBI:10893 alt_id: CHEBI:219 def: "A tricarboxylic acid that has formula C17H30O7." [] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C17H30O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOFNCNFUGQWTO-DYVFJYSZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04529 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42504 is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57435 [Term] id: CHEBI:45919 name: tridecanoic acid alt_id: CHEBI:45916 alt_id: CHEBI:39247 def: "A C13 straight-chain saturated fatty acid." [] synonym: "n-tridecoic acid" RELATED [ChemIDplus:] synonym: "N-TRIDECANOIC ACID" RELATED [PDBeChem:] synonym: "tridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tridecylic acid" RELATED [ChemIDplus:] synonym: "n-tridecanoic acid" RELATED [ChemIDplus:] synonym: "C13H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:508317 "Beilstein Registry Number" xref: Reaxys:508317 "Reaxys Registry Number" xref: ChEMBL:278482 "ChEMBL COMPOUND" xref: PDBeChem:TDA "PDBeChem" xref: ChemIDplus:638-53-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01010013 "LIPID MAPS instance" xref: NIST Chemistry WebBook:638-53-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:125832 is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:59265 name: palmitelaidic acid def: "A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils." [] synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "(E)-9-hexadecenoicacid" RELATED [ChEBI:] synonym: "t-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "t-16:1D9" RELATED [ChEBI:] synonym: "9-trans-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-palmitoleic acid" RELATED [ChEBI:] synonym: "(9E)-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-Delta(9)-hexadecenoic acid" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10030-73-6 "CAS Registry Number" xref: CiteXplore:11026624 "PubMed citation" xref: Beilstein:1725390 "Beilstein Registry Number" xref: CiteXplore:5947520 "PubMed citation" is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:39248 name: henicosanoic acid def: "A long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid." [] synonym: "C21:0" RELATED [ChEBI:] synonym: "n-henicosanoic acid" RELATED [ChEBI:] synonym: "henicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heneicosylic acid" RELATED [ChEBI:] synonym: "Heneicosansaeure" RELATED [ChEBI:] synonym: "n-heneicosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "heneicosylic acid" RELATED [ChEBI:] synonym: "21:0" RELATED [ChEBI:] synonym: "heneicosanoic acid" RELATED [ChEBI:] synonym: "C21H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKDDRHZIAZRDBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2363-71-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2363-71-5 "CAS Registry Number" xref: CiteXplore:16332663 "PubMed citation" xref: LIPID MAPS:LMFA01010021 "LIPID MAPS instance" xref: Reaxys:1711889 "Reaxys Registry Number" xref: CiteXplore:9965255 "PubMed citation" xref: Beilstein:1711889 "Beilstein Registry Number" xref: ChEMBL:750768 "ChEMBL COMPOUND" is_a: CHEBI:39418 is_a: CHEBI:15904 [Term] id: CHEBI:39246 name: nonadecanoic acid def: "A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth." [] synonym: "n-nonadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonadecylic acid" RELATED [ChEBI:] synonym: "n-Nonadecanoic acid" RELATED [ChemIDplus:] synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O2" RELATED FORMULA [ChEBI:] synonym: "C19H38O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:750107 "ChEMBL COMPOUND" xref: ChemIDplus:646-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:646-30-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01010019 "LIPID MAPS instance" xref: CiteXplore:19086541 "PubMed citation" xref: Beilstein:1786261 "Beilstein Registry Number" xref: CiteXplore:18827358 "PubMed citation" is_a: CHEBI:39418 is_a: CHEBI:15904 [Term] id: CHEBI:52350 name: 3-oxoicosanoic acid def: "A long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group." [] synonym: "beta-oxoeicosanoic acid" RELATED [ChEBI:] synonym: "3-oxoarachidic acid" RELATED [ChEBI:] synonym: "3-oxoicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxoeicosanoic acid" RELATED [ChEBI:] synonym: "beta-oxoicosanoic acid" RELATED [ChEBI:] synonym: "beta-oxoarachidic acid" RELATED [ChEBI:] synonym: "C20H38O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=MZPZMTFDSVTILM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1796542 "Beilstein Registry Number" xref: ChEBI:LMFA01060134 "LIPID MAPS instance" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28822 is_a: CHEBI:15904 [Term] id: CHEBI:28941 name: behenic acid alt_id: CHEBI:3003 alt_id: CHEBI:25463 def: "A straight-chain, C22, long-chain saturated fatty acid." [] synonym: "docosanic acid" RELATED [ChEBI:] synonym: "1-docosanoic acid" RELATED [ChEBI:] synonym: "Dokosansaeure" RELATED [ChEBI:] synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Heneicosansaeure" RELATED [ChEBI:] synonym: "n-docosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Docosansaeure" RELATED [ChEBI:] synonym: "Behensaeure" RELATED [ChEBI:] synonym: "docosoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]20-COOH" RELATED [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "Docosanoic acid" RELATED [KEGG COMPOUND:] synonym: "Behenic acid" EXACT [KEGG COMPOUND:] synonym: "C22H44O2" RELATED FORMULA [ChEBI:] synonym: "C22H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12357383 "PubMed citation" xref: Gmelin:232293 "Gmelin Registry Number" xref: CiteXplore:15716582 "PubMed citation" xref: ChEMBL:750659 "ChEMBL COMPOUND" xref: Reaxys:1792887 "Reaxys Registry Number" xref: CiteXplore:11124748 "PubMed citation" xref: CiteXplore:20565070 "PubMed citation" xref: Beilstein:1792887 "Beilstein Registry Number" xref: NIST Chemistry WebBook:112-85-6 "CAS Registry Number" xref: KEGG COMPOUND:112-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010022 "LIPID MAPS instance" xref: ChemIDplus:112-85-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:23858 is_a: CHEBI:39418 is_a: CHEBI:15904 [Term] id: CHEBI:36486 name: 13-(beta-D-glucosyloxy)docosanoic acid alt_id: CHEBI:17887 alt_id: CHEBI:752 def: "A beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13." [] synonym: "13-(beta-D-glucopyranosyloxy)docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVSYTBQOJXSHFZ-SFOFOFCKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28941 relationship: is_conjugate_acid_of CHEBI:36487 is_a: CHEBI:22798 [Term] id: CHEBI:52348 name: 3-hydroxydocosanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C22H44O3." [] synonym: "3-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H44O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPWTPYWWUOMDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1797971 "Beilstein Registry Number" xref: ChEBI:LMFA01050078 "LIPID MAPS instance" is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:28941 [Term] id: CHEBI:52351 name: 3-oxodocosanoic acid def: "The 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid." [] synonym: "3-oxodocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxobehenic acid" RELATED [ChEBI:] synonym: "C22H42O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLJSCOCOXZOMDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1799737 "Beilstein Registry Number" xref: ChEBI:LMFA01060142 "LIPID MAPS instance" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28941 [Term] id: CHEBI:28822 name: arachidic acid alt_id: CHEBI:24763 alt_id: CHEBI:2798 def: "A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications." [] synonym: "eicosoic acid" RELATED [ChEBI:] synonym: "arachidinic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]18-COOH" RELATED [IUPAC:] synonym: "n-eicosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arachinsaeure" RELATED [ChEBI:] synonym: "Arachidic acid" EXACT [KEGG COMPOUND:] synonym: "Icosanoic acid" RELATED [KEGG COMPOUND:] synonym: "Eicosanoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H40O2" RELATED FORMULA [ChEBI:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:506-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:506-30-9 "CAS Registry Number" xref: Gmelin:854866 "Gmelin Registry Number" xref: Beilstein:1788211 "Beilstein Registry Number" xref: CiteXplore:17279692 "PubMed citation" xref: ChEMBL:750109 "ChEMBL COMPOUND" xref: CiteXplore:18036601 "PubMed citation" xref: CiteXplore:19908738 "PubMed citation" xref: LIPID MAPS:LMFA01010020 "LIPID MAPS instance" xref: KEGG COMPOUND:C06425 "KEGG COMPOUND" xref: KEGG COMPOUND:506-30-9 "CAS Registry Number" is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:32360 is_a: CHEBI:15904 [Term] id: CHEBI:36005 name: docosahexaenoic acids def: "Any C22 polyunsaturated fatty acid containing six double bonds." [] synonym: "docosahexaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:28125 name: docosahexaenoic acid alt_id: CHEBI:43162 alt_id: CHEBI:23857 alt_id: CHEBI:4673 def: "A C22, omega-3, polyunsaturated essential fatty acid with double bonds at positions 4, 7, 10, 13, 16 and 19." [] synonym: "all-cis-4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:] synonym: "DHA" RELATED [ChEBI:] synonym: "all-cis-docosa-4,7,10,13,16,19-hexaenoic acid" RELATED [ChEBI:] synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "22:6-4, 7,10,13,16,19" RELATED [ChEBI:] synonym: "all-cis-DHA" RELATED [ChEBI:] synonym: "cervonic acid" RELATED [ChEBI:] synonym: "Doconexent" RELATED [ChemIDplus:] synonym: "22:6(n-3)" RELATED [ChEBI:] synonym: "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" RELATED [PDBeChem:] synonym: "4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:] synonym: "4,7,10,13,16,19-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "Docosahexaenoic acid" EXACT [KEGG COMPOUND:] synonym: "C22H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18072818 "PubMed citation" xref: CiteXplore:21045096 "PubMed citation" xref: ChemIDplus:6217-54-5 "CAS Registry Number" xref: Beilstein:1715505 "Beilstein Registry Number" xref: CiteXplore:12359365 "PubMed citation" xref: LIPID MAPS:LMFA01030185 "LIPID MAPS instance" xref: CiteXplore:18220672 "PubMed citation" xref: CiteXplore:12538082 "PubMed citation" xref: ChEMBL:402932 "ChEMBL COMPOUND" xref: PDBeChem:HXA "PDBeChem" xref: KEGG COMPOUND:C06429 "KEGG COMPOUND" is_a: CHEBI:36005 relationship: has_role CHEBI:50733 is_a: CHEBI:25681 [Term] id: CHEBI:26607 name: saturated fatty acid def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] synonym: "saturated fatty acid" EXACT [ChEBI:] synonym: "SFAs" RELATED [ChEBI:] synonym: "SFA" RELATED [ChEBI:] synonym: "saturated fatty acids" RELATED [ChEBI:] xref: CiteXplore:16492686 "PubMed citation" xref: CiteXplore:19763019 "PubMed citation" xref: CiteXplore:20237329 "PubMed citation" is_a: CHEBI:35366 [Term] id: CHEBI:39418 name: straight-chain saturated fatty acid def: "Any saturated fatty acid lacking a carbon side-chain." [] synonym: "straight-chain saturated fatty acids" RELATED [ChEBI:] synonym: "straight-chain saturated fatty acid" EXACT [ChEBI:] xref: CiteXplore:15644336 "PubMed citation" is_a: CHEBI:26607 relationship: is_conjugate_acid_of CHEBI:58954 [Term] id: CHEBI:30772 name: butyric acid alt_id: CHEBI:3234 alt_id: CHEBI:41208 alt_id: CHEBI:113450 alt_id: CHEBI:22948 def: "A four-carbon straight-chain saturated fatty acid." [] synonym: "butanoic acid" RELATED [UniProt:] synonym: "acide butyrique" RELATED [ChEBI:] synonym: "butoic acid" RELATED [ChEBI:] synonym: "ethylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-butanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Buttersaeure" RELATED [ChEBI:] synonym: "butanic acid" RELATED [ChEBI:] synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "propylformic acid" RELATED [MetaCyc:] synonym: "acide butanoique" RELATED [IUPAC:] synonym: "1-butyric acid" RELATED [HMDB:] synonym: "C4:0" RELATED [ChEBI:] synonym: "4:0" RELATED [ChEBI:] synonym: "n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "1-propanecarboxylic acid" RELATED [MetaCyc:] synonym: "1-butanoic acid" RELATED [HMDB:] synonym: "propanecarboxylic acid" RELATED [HMDB:] synonym: "butyric acid" EXACT [IUPAC:] synonym: "CH3-[CH2]2-COOH" RELATED [IUPAC:] synonym: "Butyric acid" EXACT [KEGG COMPOUND:] synonym: "Butanoic acid" RELATED [KEGG COMPOUND:] synonym: "BUTANOIC ACID" RELATED [PDBeChem:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:107-92-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01010004 "LIPID MAPS instance" xref: CiteXplore:19703412 "PubMed citation" xref: CiteXplore:13678314 "PubMed citation" xref: CiteXplore:22466881 "PubMed citation" xref: CiteXplore:10736622 "PubMed citation" xref: CiteXplore:11238216 "PubMed citation" xref: CiteXplore:19366864 "PubMed citation" xref: CiteXplore:12068484 "PubMed citation" xref: HMDB:HMDB00039 "HMDB" xref: CiteXplore:19318247 "PubMed citation" xref: Beilstein:906770 "Beilstein Registry Number" xref: CiteXplore:11201044 "PubMed citation" xref: CiteXplore:15938880 "PubMed citation" xref: CiteXplore:22194341 "PubMed citation" xref: Reaxys:906770 "Reaxys Registry Number" xref: CiteXplore:15810631 "PubMed citation" xref: CiteXplore:14962641 "PubMed citation" xref: CiteXplore:11305323 "PubMed citation" xref: CiteXplore:15809727 "PubMed citation" xref: Gmelin:26242 "Gmelin Registry Number" xref: MetaCyc:BUTYRIC_ACID "MetaCyc" xref: CiteXplore:11208715 "PubMed citation" xref: CiteXplore:22038864 "PubMed citation" xref: CiteXplore:21699495 "PubMed citation" xref: CiteXplore:22339023 "PubMed citation" xref: CiteXplore:22322557 "PubMed citation" xref: Wikipedia:Butyric_acid "Wikipedia" xref: KEGG COMPOUND:107-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C00246 "KEGG COMPOUND" xref: PDBeChem:BUA "PDBeChem" xref: ChEMBL:10956204 "PubMed citation" xref: ChEMBL:1542095 "PubMed citation" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:17968 is_a: CHEBI:39418 [Term] id: CHEBI:30831 name: 2-oxobutanoic acid alt_id: CHEBI:19743 alt_id: CHEBI:1250 alt_id: CHEBI:39748 def: "A 2-oxo monocarboxylic acid that has formula C4H6O3." [] synonym: "alpha-oxo-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl pyruvic acid" RELATED [ChEBI:] synonym: "2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Ketobutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxobutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-KETOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:601216 "Gmelin Registry Number" xref: ChEMBL:385805 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01060002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:600-18-0 "CAS Registry Number" xref: Beilstein:1700514 "Beilstein Registry Number" xref: ChemIDplus:600-18-0 "CAS Registry Number" xref: KEGG COMPOUND:600-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C00109 "KEGG COMPOUND" xref: PDBeChem:2KT "PDBeChem" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:16763 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:15344 name: acetoacetic acid alt_id: CHEBI:22172 alt_id: CHEBI:40507 alt_id: CHEBI:2391 def: "A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent." [] synonym: "3-ketobutanoic acid" RELATED [ChEBI:] synonym: "3-Ketobutyric acid" RELATED [HMDB:] synonym: "3-Oxobutyric acid" RELATED [ChemIDplus:] synonym: "3-Oxobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Ketobutyric acid" RELATED [KEGG COMPOUND:] synonym: "Acetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-KETOBUTYRATE "MetaCyc" xref: CiteXplore:21806064 "PubMed citation" xref: ChemIDplus:541-50-4 "CAS Registry Number" xref: Wikipedia:Acetoacetic_acid "Wikipedia" xref: CiteXplore:22382897 "PubMed citation" xref: CiteXplore:20444635 "PubMed citation" xref: Reaxys:1747690 "Reaxys Registry Number" xref: LIPID MAPS:LMFA01060003 "LIPID MAPS instance" xref: HMDB:HMDB00060 "HMDB" xref: CiteXplore:3884391 "PubMed citation" xref: Beilstein:1747690 "Beilstein Registry Number" xref: DrugBank:DB01762 "DrugBank" xref: ChEBI:c0069 "UM-BBD compID" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: KEGG COMPOUND:541-50-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:13705 is_a: CHEBI:26666 relationship: has_role CHEBI:26619 [Term] id: CHEBI:48051 name: acetoacetyl group synonym: "acetoacetyl" RELATED [IUPAC:] synonym: "CH3-CO-CH2-CO-" RELATED [IUPAC:] synonym: "3-oxobutyryl" RELATED [IUPAC:] synonym: "3-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15344 is_a: CHEBI:24433 [Term] id: CHEBI:16444 name: 2-acetyllactic acid alt_id: CHEBI:11495 alt_id: CHEBI:19433 alt_id: CHEBI:983 def: "A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively." [] synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00900 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:57774 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:18409 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid alt_id: CHEBI:11033 alt_id: CHEBI:374 alt_id: CHEBI:18731 def: "A 2-acetyllactic acid that has formula C5H8O4." [] synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetolactic acid" RELATED [UniProt:] synonym: "(S)-2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" RELATED [ChEBI:] synonym: "(S)-2-acetolactate" RELATED [ChEBI:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06010 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58476 is_a: CHEBI:16444 [Term] id: CHEBI:27593 name: 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:20284 alt_id: CHEBI:1762 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:28350 name: 4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:20285 alt_id: CHEBI:1763 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:17442 name: 4-(2-aminophenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:1765 alt_id: CHEBI:11932 alt_id: CHEBI:20286 alt_id: CHEBI:11931 def: "A dioxo monocarboxylic acid that has formula C10H9NO4." [] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Aminophenyl)-2,4-dioxobutanoate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "C10H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01252 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:58147 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:17413 name: 2-(hydroxymethyl)-4-oxobutanoic acid alt_id: CHEBI:11476 alt_id: CHEBI:19419 alt_id: CHEBI:973 def: "A 4-oxo monocarboxylic acid that has formula C5H8O4." [] synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT [UniProt:] synonym: "alpha-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-(Hydroxymethyl)-4-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CC=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXWGGGNYORFOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04106 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35950 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:58135 is_a: CHEBI:26666 [Term] id: CHEBI:17663 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid alt_id: CHEBI:18659 alt_id: CHEBI:318 def: "A carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another." [] synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILHUWWTCSDPAN-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6387163 "Reaxys Registry Number" xref: Beilstein:6387163 "Beilstein Registry Number" xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:10979 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:37051 name: 3-hydroxy-2-methylbutanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C5H10O3." [] synonym: "3-hydroxy-2-methylbutyric acid" RELATED [ChEBI:] synonym: "3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXDRERIMPLZLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1747118 "Beilstein Registry Number" is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:37052 name: (2S,3S)-3-hydroxy-2-methylbutanoic acid def: "A 3-hydroxy-2-methylbutanoic acid that has formula C5H10O3." [] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXDRERIMPLZLU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2323118 "Beilstein Registry Number" is_a: CHEBI:37051 [Term] id: CHEBI:37079 name: 2-methylacetoacetic acid def: "A short-chain fatty acid that has formula C5H8O3." [] synonym: "2-Methyl-3-oxo-butyric acid" RELATED [ChemIDplus:] synonym: "2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=GCXJINGJZAOJHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209561 "Beilstein Registry Number" xref: ChemIDplus:2382-59-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:19680 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:39426 name: perfluorobutyric acid def: "Perfluorinated butyric acid." [] synonym: "Perfluoropropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "Heptafluorobutyric acid" RELATED [ChemIDplus:] synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Heptafluoro-1-butanoic acid" RELATED [ChemIDplus:] synonym: "Perfluorobutanoic acid" RELATED [ChemIDplus:] synonym: "C4HF7O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YPJUNDFVDDCYIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:390925 "ChEMBL COMPOUND" xref: Beilstein:1426882 "Beilstein Registry Number" xref: ChemIDplus:375-22-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:59745 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:44860 name: 4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:38275 is_a: CHEBI:35356 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:39424 name: heptafluorobutyric anhydride def: "Perfluorinated butyric anhydride. It is used as derivatising reagent for gas chromatographic analyses." [] synonym: "HFBA" RELATED [ChEBI:] synonym: "heptafluorobutanoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C8F14O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFSXJKVKBQEHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:856036 "Beilstein Registry Number" xref: ChemIDplus:336-59-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:59745 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:41198 name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid def: "A 1,2,4-oxadiazole that has formula C12H11N3O5." [] synonym: "3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid" RELATED [ChEBI:] synonym: "4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID" EXACT [PDBeChem:] synonym: "C12H11N3O5" RELATED FORMULA [ChEBI:] synonym: "C12H11N3O5" RELATED FORMULA [PDBeChem:] synonym: "OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQYZJRCWBRIMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BTO "PDBeChem" is_a: CHEBI:46809 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35716 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:43831 name: (2S)-2-[(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid is_a: CHEBI:38670 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:45661 name: (2R,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid is_a: CHEBI:48589 is_a: CHEBI:48588 is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:15689 name: 2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:881 def: "A dihydroxy monocarboxylic acid that has formula C5H10O4." [] synonym: "2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Dihydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1756-18-9 "CAS Registry Number" xref: Beilstein:1756569 "Beilstein Registry Number" xref: KEGG COMPOUND:C04039 "KEGG COMPOUND" is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:11424 is_a: CHEBI:39418 is_a: CHEBI:26666 [Term] id: CHEBI:15684 name: (R)-2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:18645 alt_id: CHEBI:305 alt_id: CHEBI:10966 def: "A 2,3-dihydroxy-3-methylbutanoic acid that has formula C5H10O4." [] synonym: "(2R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT [UniProt:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722372 "Beilstein Registry Number" xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:15689 relationship: is_conjugate_acid_of CHEBI:49072 [Term] id: CHEBI:27681 name: (S)-2-acetyl-2-hydroxybutanoic acid alt_id: CHEBI:373 alt_id: CHEBI:18730 def: "A 3-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetyl-2-hydroxybutyric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@](O)(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:49256 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:50477 name: butanoate ester synonym: "butanoate ester" EXACT [ChEBI:] synonym: "butyrate esters" RELATED [ChEBI:] synonym: "butyrate ester" RELATED [ChEBI:] synonym: "butanoate esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33308 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:2617 name: amabiline def: "A butanoate ester that has formula C15H25NO4." [] synonym: "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester" RELATED [KEGG COMPOUND:] synonym: "Amabiline" EXACT [KEGG COMPOUND:] synonym: "(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRVWTOSBCBKXOR-WHOFXGATSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:17958-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C10263 "KEGG COMPOUND" is_a: CHEBI:38522 is_a: CHEBI:50477 [Term] id: CHEBI:55526 name: 4-(hydroxymethylphosphinyl)-2-oxobutyric acid def: "A butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." [] synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YJTNHDYMQPHXFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4307693 "Beilstein Registry Number" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:55527 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:55544 name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid def: "A butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." [] synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPUMCCNFRWDETA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17893 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:55547 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:45573 name: 4-(4-styrylphenylcarbamoyl)butyric acid def: "A monocarboxylic acid consisting of butyric acid having a 4-styrylphenylcarbamoyl group attached at the 4-position." [] synonym: "5-oxo-5-({4-[(E)-2-phenylvinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:] synonym: "5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=FTXJWRRYLLRFMG-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8855821 "Beilstein Registry Number" xref: CiteXplore:11030644 "PubMed citation" xref: CiteXplore:18309081 "PubMed citation" xref: PDB:3CFB "PDB" xref: PDB:1FL3 "PDB" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:53000 relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:26666 is_a: CHEBI:39418 [Term] id: CHEBI:63773 name: 4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid def: "A carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality." [] synonym: "5-{[4-(3,5-dioxohexyl)phenyl]amino}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO5/c1-12(19)11-15(20)10-7-13-5-8-14(9-6-13)18-16(21)3-2-4-17(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWUITAARNKUOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19968282 "PubMed citation" xref: Reaxys:14611056 "Reaxys Registry Number" is_a: CHEBI:46640 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:59174 [Term] id: CHEBI:41500 name: 4-phenylbutyric acid alt_id: CHEBI:64058 def: "A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation." [] synonym: "gamma-phenylbutyric acid" RELATED [ChemIDplus:] synonym: "Benzenebutyric acid" RELATED [ChemIDplus:] synonym: "4-Phenyl-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Phenyl-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-phenylbutyric acid" RELATED [ChemIDplus:] synonym: "omega-Phenylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PBA" RELATED [ChEBI:] synonym: "4-phenylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-PHENYL-BUTANOIC ACID" RELATED [PDBeChem:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=OBKXEAXTFZPCHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1821-12-1 "CAS Registry Number" xref: CiteXplore:21237159 "PubMed citation" xref: CiteXplore:22359472 "PubMed citation" xref: PDBeChem:CLT "PDBeChem" xref: CiteXplore:21726539 "PubMed citation" xref: CiteXplore:21887297 "PubMed citation" xref: Reaxys:638180 "Reaxys Registry Number" xref: CiteXplore:22101259 "PubMed citation" xref: CiteXplore:20399799 "PubMed citation" xref: ChEMBL:497873 "ChEMBL COMPOUND" xref: CiteXplore:21894430 "PubMed citation" xref: NIST Chemistry WebBook:1821-12-1 "CAS Registry Number" xref: CiteXplore:19918981 "PubMed citation" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:61115 relationship: has_role CHEBI:35610 [Term] id: CHEBI:40114 name: 4-(2-thienyl)butyric acid def: "A monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4." [] synonym: "4-(2-thienyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thiophenebutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Thiophenebutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-thiophen-2-ylbutanoic acid" RELATED [PDBeChem:] synonym: "gamma-(alpha-thienyl)butyricacid" RELATED [NIST Chemistry WebBook:] synonym: "C8H10O2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=VYTXLSQVYGNWLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB02434 "DrugBank" xref: PDBeChem:4TB "PDBeChem" xref: Reaxys:127982 "Reaxys Registry Number" xref: ChemIDplus:4653-11-6 "CAS Registry Number" xref: NIST Chemistry WebBook:4653-11-6 "CAS Registry Number" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:26961 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:25384 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64434 name: 4-oxo-4-(2-thienyl)butyric acid def: "A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4." [] synonym: "4-(2-thiophenyl)-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-(2-thienyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Thenoyl)propionic acid" RELATED [ChemIDplus:] synonym: "4-(thien-2-yl)-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-(2-thiophenyl)butanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-(thien-2-yl)butyric acid" RELATED [ChEBI:] synonym: "3-(2-thenoyl)propanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-(thien-2-yl)butanoic acid" RELATED [ChEBI:] synonym: "4-(thien-2-yl)-4-oxobutyric acid" RELATED [ChEBI:] synonym: "C8H8O3S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ULJMYWHLMLRYSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:133870 "Reaxys Registry Number" xref: Patent:EP1873144 "Patent" xref: ChemIDplus:4653-08-1 "CAS Registry Number" xref: Patent:US2005171346 "Patent" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:26961 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35950 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64437 name: 4-oxo-4-phenylbutyric acid def: "A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4." [] synonym: "3-Benzoylpropionic acid" RELATED [ChemIDplus:] synonym: "4-oxo-4-phenylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylpropionic acid" RELATED [ChemIDplus:] synonym: "beta-Benzoylpropionic acid" RELATED [ChemIDplus:] synonym: "3-Benzoylpropanoic acid" RELATED [ChemIDplus:] synonym: "C10H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMQLIDDEQAJAGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:612842 "ChEMBL COMPOUND" xref: Reaxys:639757 "Reaxys Registry Number" xref: ChemIDplus:2051-95-8 "CAS Registry Number" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:35950 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64441 name: 4-(5-ethyl-2-thienyl)-4-oxobutyric acid def: "A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4." [] synonym: "4-oxo-4-(5-ethylthien-2-yl)butanoic acid" RELATED [ChEBI:] synonym: "4-(5-ethyl-2-thienyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5-ethyl-2-thenoyl)propanoic acid" RELATED [ChEBI:] synonym: "3-(5-ethyl-2-thenoyl)propionic acid" RELATED [ChEBI:] synonym: "4-(5-ethylthiophen-2-yl)-4-oxobutyric acid" RELATED [ChEBI:] synonym: "4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-(5-ethylthien-2-yl)butyric acid" RELATED [ChEBI:] synonym: "C10H12O3S" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(s1)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQZPZVGEZHGESA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:171755 "Reaxys Registry Number" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:26961 is_a: CHEBI:35950 relationship: has_functional_parent CHEBI:30772 relationship: has_role CHEBI:59174 [Term] id: CHEBI:17418 name: valeric acid alt_id: CHEBI:27264 alt_id: CHEBI:44803 alt_id: CHEBI:7980 alt_id: CHEBI:43606 alt_id: CHEBI:27263 alt_id: CHEBI:113448 def: "A straight-chain saturated fatty acid containing five carbon atoms." [] synonym: "CH3-[CH2]3-COOH" RELATED [IUPAC:] synonym: "Valeriansaeure" RELATED [ChEBI:] synonym: "1-butanecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-BuCOOH" RELATED [ChEBI:] synonym: "pentoic acid" RELATED [ChEBI:] synonym: "PENTANOIC ACID" RELATED [PDBeChem:] synonym: "n-Valeric acid" RELATED [KEGG COMPOUND:] synonym: "n-Pentanoate" RELATED [KEGG COMPOUND:] synonym: "Valerianic acid" RELATED [KEGG COMPOUND:] synonym: "Valerate" RELATED [KEGG COMPOUND:] synonym: "Pentanoate" RELATED [KEGG COMPOUND:] synonym: "Pentanoic acid" RELATED [KEGG COMPOUND:] synonym: "Valeric acid" EXACT [KEGG COMPOUND:] synonym: "valeric acid, normal" RELATED [ChemIDplus:] synonym: "n-pentanoic acid" RELATED [ChemIDplus:] synonym: "1-butanecarboxylic acid" RELATED [ChemIDplus:] synonym: "propylacetic acid" RELATED [ChemIDplus:] synonym: "n-valeric acid" RELATED [ChemIDplus:] synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:969454 "Reaxys Registry Number" xref: Beilstein:969454 "Beilstein Registry Number" xref: NIST Chemistry WebBook:109-52-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01010005 "LIPID MAPS instance" xref: CiteXplore:20507156 "PubMed citation" xref: Gmelin:26714 "Gmelin Registry Number" xref: PDBeChem:PEI "PDBeChem" xref: KEGG COMPOUND:C00803 "KEGG COMPOUND" xref: KEGG COMPOUND:109-52-4 "CAS Registry Number" xref: ChemIDplus:109-52-4 "CAS Registry Number" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:31011 is_a: CHEBI:39418 [Term] id: CHEBI:60647 name: 2-hydroxypentanoic acid def: "A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group." [] synonym: "2-Hydroxyvaleric acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-n-valeric acid" RELATED [ChEBI:] synonym: "alpha-hydroxyvaleric acid" RELATED [ChEBI:] synonym: "2-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JRHWHSJDIILJAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: ChemIDplus:617-31-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01050007 "LIPID MAPS instance" xref: Reaxys:1721166 "Reaxys Registry Number" xref: HMDB:HMDB01863 "HMDB" is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:60630 relationship: has_functional_parent CHEBI:17418 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28116 name: 5-guanidino-2-oxopentanoic acid alt_id: CHEBI:2060 alt_id: CHEBI:1249 alt_id: CHEBI:19740 def: "A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group." [] synonym: "alpha-keto-delta-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "5-Guanidino-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-((aminoiminomethyl)amino)-2-oxopentanoic acid" RELATED [ChemIDplus:] synonym: "alpha-keto-delta-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "2-Oxo-5-guanidino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "5-carbamimidamido-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Guanidino-2-oxo-pentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-guanidinopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-5-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "C6H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1778170 "Reaxys Registry Number" xref: KEGG COMPOUND:C03771 "KEGG COMPOUND" xref: Beilstein:1778170 "Beilstein Registry Number" xref: ChemIDplus:3715-10-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:18253 is_a: CHEBI:35910 relationship: is_tautomer_of CHEBI:58489 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:40655 name: ethyl (4R)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-\{[(5-methylisoxazol-3-yl)carbonyl]amino\}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate is_a: CHEBI:33308 is_a: CHEBI:38275 is_a: CHEBI:37143 is_a: CHEBI:55373 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:40413 name: 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid def: "The N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid." [] synonym: "1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID" RELATED [PDBeChem:] synonym: "5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid" RELATED [PDB:] synonym: "5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N2O7P" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWVBLRUMXIXUAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1FL6 "PDB" xref: CiteXplore:11535051 "PubMed citation" xref: PDB:1KEL "PDB" is_a: CHEBI:35716 is_a: CHEBI:25384 relationship: has_role CHEBI:53000 is_a: CHEBI:26069 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:27512 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid alt_id: CHEBI:18646 alt_id: CHEBI:306 def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." [] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1704353 "Beilstein Registry Number" xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:49258 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:5296 name: gemfibrozil def: "An aromatic ether that has formula C15H22O3." [] synonym: "gemfibrozilum" RELATED INN [ChemIDplus:] synonym: "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure" RELATED [ChemIDplus:] synonym: "Gemfibrozilo" RELATED INN [ChemIDplus:] synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure" RELATED [ChemIDplus:] synonym: "gemfibrozil" RELATED INN [ChemIDplus:] synonym: "Gemfibrozil" EXACT [KEGG DRUG:] synonym: "Lopid" RELATED BRAND_NAME [DrugBank:] synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid" RELATED [ChemIDplus:] synonym: "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O3" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:102994 "ChEMBL COMPOUND" xref: KEGG DRUG:D00334 "KEGG DRUG" xref: KEGG DRUG:25812-30-0 "CAS Registry Number" xref: ChemIDplus:25812-30-0 "CAS Registry Number" xref: Patent:US3674836 "Patent" xref: Beilstein:1881200 "Beilstein Registry Number" xref: Patent:DE1925423 "Patent" xref: DrugBank:DB01241 "DrugBank" xref: Patent:US4126637 "Patent" xref: Wikipedia:Gemfibrozil "Wikipedia" is_a: CHEBI:35618 relationship: has_role CHEBI:35679 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:41904 name: 5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy\}pentanoic acid is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:17204 name: 4,5-dioxopentanoic acid alt_id: CHEBI:1747 alt_id: CHEBI:20274 alt_id: CHEBI:11925 def: "A dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions." [] synonym: "4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "4,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-oxoglutarate semialdehyde" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02800 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:58055 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:35932 name: 3-methyl-2-oxovaleric acid def: "A core valeric acid structure carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD)." [] synonym: "2-Oxo-3-methyl-n-valeric acid" RELATED [HMDB:] synonym: "alpha-keto-beta-methylvaleric acid" RELATED [HMDB:] synonym: "3-Methyl-2-oxopentanoic acid" RELATED [HMDB:] synonym: "2-Oxoisoleucine" RELATED [HMDB:] synonym: "2-Oxo-3-methylpentanoic acid" RELATED [HMDB:] synonym: "3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-oxovaleric acid" EXACT [HMDB:] synonym: "alpha-oxo-beta-methyl-n-valeric acid" RELATED [ChEBI:] synonym: "2-oxokolavenic acid" RELATED [ChEBI:] synonym: "3-ethyl-3-methylpyruvic acid" RELATED [ChemIDplus:] synonym: "alpha-Oxo-beta-methylvaleric acid" RELATED [HMDB:] synonym: "alpha-oxo-beta-methylvaleric acid" RELATED [ChEBI:] synonym: "2-Oxo-3-methylvaleric acid" RELATED [HMDB:] synonym: "3-methyl-2-oxopentanoic acid" RELATED [HMDB:] synonym: "alpha-keto-beta-methyl-n-valeric acid" RELATED [ChEBI:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:759179 "PubMed citation" xref: CiteXplore:1638756 "PubMed citation" xref: Beilstein:1098987 "Beilstein Registry Number" xref: Gmelin:971983 "Gmelin Registry Number" xref: CiteXplore:17190852 "PubMed citation" xref: Reaxys:1098987 "Reaxys Registry Number" xref: ChemIDplus:1460-34-0 "CAS Registry Number" xref: HMDB:HMDB00491 "HMDB" xref: KEGG COMPOUND:C03465 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:17418 relationship: has_role CHEBI:26619 [Term] id: CHEBI:15614 name: (S)-3-methyl-2-oxovaleric acid alt_id: CHEBI:18567 alt_id: CHEBI:213 alt_id: CHEBI:401 def: "The (S)-enantiomer of 3-methyl-2-oxovaleric acid." [] synonym: "(S)-3-methyl-2-oxovaleric acid" EXACT [ChEBI:] synonym: "(S)-OMV" RELATED [ChEBI:] synonym: "(3S)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-oxo-3-methylpentanoic acid" RELATED [ChEBI:] synonym: "(3S)-2-oxo-3-methyl-n-valeric acid" RELATED [ChEBI:] synonym: "(3S)-3-methyl-2-oxopentanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1638756 "PubMed citation" xref: LIPID MAPS:LMFA01020275 "LIPID MAPS instance" xref: Beilstein:1722136 "Beilstein Registry Number" xref: KEGG COMPOUND:C00671 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35146 is_a: CHEBI:35932 relationship: is_enantiomer_of CHEBI:28379 [Term] id: CHEBI:28379 name: (R)-3-methyl-2-oxovaleric acid alt_id: CHEBI:18656 alt_id: CHEBI:316 def: "The (R)-enantiomer of 3-methyl-2-oxovaleric acid." [] synonym: "(R)-OMV" RELATED [ChEBI:] synonym: "alpha-oxo-beta-methyl-n-valeric acid" RELATED [ChEBI:] synonym: "(3R)-2-oxo-3-methyl-n-valeric acid" RELATED [ChEBI:] synonym: "alpha-oxo-beta-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-2-oxoisoleucine" RELATED [ChEBI:] synonym: "(R)-2-Oxo-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "(3R)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Oxo-3-methylpentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1638756 "PubMed citation" xref: Beilstein:1722135 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01020280 "LIPID MAPS instance" xref: KEGG COMPOUND:C06008 "KEGG COMPOUND" is_a: CHEBI:35932 relationship: is_enantiomer_of CHEBI:15614 [Term] id: CHEBI:25351 name: mevalonic acid def: "A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position." [] synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-97-0 "CAS Registry Number" xref: Beilstein:1760672 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:25350 is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:17710 name: (R)-mevalonic acid alt_id: CHEBI:18691 alt_id: CHEBI:345 def: "A mevalonic acid that has formula C6H12O4." [] synonym: "(3R)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-mevalonic acid" EXACT [ChEBI:] synonym: "(R)-3,5-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(R)-Mevalonate" RELATED [KEGG COMPOUND:] synonym: "Mevalonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050352 "LIPID MAPS instance" xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28880 is_a: CHEBI:25351 relationship: is_conjugate_acid_of CHEBI:36464 [Term] id: CHEBI:28880 name: (S)-mevalonic acid alt_id: CHEBI:18791 alt_id: CHEBI:428 def: "A mevalonic acid that has formula C6H12O4." [] synonym: "(3S)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Mevalonic acid" EXACT [KEGG COMPOUND:] synonym: "(S)-3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17710 is_a: CHEBI:25351 relationship: is_conjugate_acid_of CHEBI:18790 [Term] id: CHEBI:58992 name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid def: "A monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl attached to C-5." [] synonym: "6-methyl catacid" RELATED [ChEBI:] synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)ccc(CCCCC(O)=O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLBWHJKXNZPCGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10651166 "PubMed citation" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:58993 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:17646 name: mevaldic acid alt_id: CHEBI:14606 alt_id: CHEBI:25349 alt_id: CHEBI:6913 def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "3-hydroxy-3-methyl-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mevaldic acid" EXACT [UniProt:] synonym: "3-hydroxy-3-methyl-5-oxopentanoate" RELATED [ChEBI:] synonym: "Mevaldic acid" EXACT [KEGG COMPOUND:] synonym: "Mevaldate" RELATED [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CWCYSIIDJAVQSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:541-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00772 "KEGG COMPOUND" is_a: CHEBI:35952 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:58219 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:17415 name: 2,5-dioxopentanoic acid alt_id: CHEBI:19385 alt_id: CHEBI:11454 alt_id: CHEBI:938 def: "A dioxo monocarboxylic acid that has formula C5H6O4." [] synonym: "2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxopentanoic acid" EXACT [UniProt:] synonym: "2-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHKNBDIQDAXGBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00433 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:58136 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:17655 name: 4-hydroxy-2-oxopentanoic acid alt_id: CHEBI:1840 alt_id: CHEBI:11994 alt_id: CHEBI:20377 def: "A 4-hydroxy monocarboxylic acid that has formula C5H8O4." [] synonym: "4-hydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-2-oxovalerate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-2-oxopentanoic acid" EXACT [UniProt:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKQINMYQUXOCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3318-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C03589 "KEGG COMPOUND" xref: ChEBI:c0101 "UM-BBD compID" is_a: CHEBI:35910 is_a: CHEBI:35970 relationship: is_conjugate_acid_of CHEBI:58222 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:30768 name: propionic acid alt_id: CHEBI:26304 alt_id: CHEBI:45227 alt_id: CHEBI:8476 def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." [] synonym: "pseudoacetic acid" RELATED [ChemIDplus:] synonym: "ethanecarboxylic acid" RELATED [ChemIDplus:] synonym: "propoic acid" RELATED [ChEBI:] synonym: "methylacetic acid" RELATED [ChemIDplus:] synonym: "propionic acid" EXACT [IUPAC:] synonym: "Propionsaeure" RELATED [ChEBI:] synonym: "CH3-CH2-COOH" RELATED [IUPAC:] synonym: "acide propanoique" RELATED [ChEBI:] synonym: "propioic acid" RELATED [LIPID MAPS:] synonym: "carboxyethane" RELATED [ChemIDplus:] synonym: "PA" RELATED [ChEBI:] synonym: "acide propionique" RELATED [NIST Chemistry WebBook:] synonym: "metacetonic acid" RELATED [ChemIDplus:] synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylformic acid" RELATED [ChemIDplus:] synonym: "PROPANOIC ACID" RELATED [PDBeChem:] synonym: "Propanoic acid" RELATED [KEGG COMPOUND:] synonym: "Propionic acid" EXACT [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-09-4 "CAS Registry Number" xref: ChEMBL:113451 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA01010003 "LIPID MAPS instance" xref: ChemIDplus:79-09-4 "CAS Registry Number" xref: CiteXplore:15868474 "PubMed citation" xref: CiteXplore:1628870 "PubMed citation" xref: Gmelin:1821 "Gmelin Registry Number" xref: CiteXplore:16763906 "PubMed citation" xref: Beilstein:506071 "Beilstein Registry Number" xref: PDBeChem:PPI "PDBeChem" xref: KEGG COMPOUND:C00163 "KEGG COMPOUND" xref: KEGG COMPOUND:79-09-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:17272 is_a: CHEBI:26666 is_a: CHEBI:26607 [Term] id: CHEBI:30765 name: tropic acid alt_id: CHEBI:9756 alt_id: CHEBI:27157 def: "A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group." [] synonym: "3-hydroxy-2-phenylpropionic acid" RELATED [ChEBI:] synonym: "3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(hydroxymethyl)benzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-tropic acid" RELATED [ChEBI:] synonym: "beta-hydroxyhydratropic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenyl-beta-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylhydracrylic acid" RELATED [ChemIDplus:] synonym: "Tropic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-(Hydroxymethyl)phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6856668 "PubMed citation" xref: CiteXplore:1796606 "PubMed citation" xref: Wikipedia:Tropic_acid "Wikipedia" xref: Reaxys:2209199 "Reaxys Registry Number" xref: CiteXplore:20077079 "PubMed citation" xref: CiteXplore:22467254 "PubMed citation" xref: CiteXplore:9535182 "PubMed citation" xref: Beilstein:2209199 "Beilstein Registry Number" xref: ChemIDplus:552-63-6 "CAS Registry Number" xref: CiteXplore:9023182 "PubMed citation" xref: KEGG COMPOUND:C01456 "KEGG COMPOUND" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:48526 is_a: CHEBI:35969 relationship: has_role CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:17000 [Term] id: CHEBI:30767 name: (R)-tropic acid def: "A tropic acid that has formula C9H10O3." [] synonym: "(2R)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3198309 "Beilstein Registry Number" is_a: CHEBI:30765 relationship: is_enantiomer_of CHEBI:30766 relationship: has_functional_parent CHEBI:48527 [Term] id: CHEBI:48882 name: (R)-atropine def: "An atropine that has formula C17H23NO3." [] synonym: "(+)-hyoscyamine" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-atropine" RELATED [ChemIDplus:] synonym: "C17H23NO3" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-JJXSEGSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91258 "Beilstein Registry Number" xref: ChemIDplus:13269-35-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30767 is_a: CHEBI:16684 [Term] id: CHEBI:30766 name: (S)-tropic acid def: "A tropic acid that has formula C9H10O3." [] synonym: "(2S)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2803708 "Beilstein Registry Number" is_a: CHEBI:30765 relationship: is_enantiomer_of CHEBI:30767 relationship: has_functional_parent CHEBI:43035 [Term] id: CHEBI:17486 name: (S)-atropine alt_id: CHEBI:21331 alt_id: CHEBI:13124 alt_id: CHEBI:6247 def: "An atropine that has formula C17H23NO3." [] synonym: "tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "l-hyoscyamine" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-atropine" RELATED [ChemIDplus:] synonym: "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester" RELATED [NIST Chemistry WebBook:] synonym: "(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "hyoscyamine" RELATED [KEGG DRUG:] synonym: "tropine, (-)-tropate" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "Duboisine" RELATED [KEGG COMPOUND:] synonym: "Daturine" RELATED [KEGG COMPOUND:] synonym: "L-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "L-Tropine tropate" RELATED [KEGG COMPOUND:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91259 "Beilstein Registry Number" xref: NIST Chemistry WebBook:101-31-5 "CAS Registry Number" xref: KEGG DRUG:D00147 "KEGG DRUG" xref: ChEMBL:855100 "ChEMBL COMPOUND" xref: ChemIDplus:101-31-5 "CAS Registry Number" xref: KEGG COMPOUND:101-31-5 "CAS Registry Number" xref: KEGG COMPOUND:C02046 "KEGG COMPOUND" is_a: CHEBI:16684 relationship: has_functional_parent CHEBI:30766 relationship: is_conjugate_base_of CHEBI:58164 [Term] id: CHEBI:16684 name: atropine alt_id: CHEBI:22674 alt_id: CHEBI:2917 alt_id: CHEBI:13866 alt_id: CHEBI:24754 def: "A tropane alkaloid obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae." [] synonym: "(+-)-hyoscyamine" RELATED [NIST Chemistry WebBook:] synonym: "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate" RELATED [IUPHAR:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [NIST Chemistry WebBook:] synonym: "Atropin" RELATED [ChemIDplus:] synonym: "(+,-)-tropyl tropate" RELATED [ChemIDplus:] synonym: "(+-)-atropine" RELATED [NIST Chemistry WebBook:] synonym: "atropina" RELATED [ChEBI:] synonym: "dl-tropyltropate" RELATED [ChemIDplus:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "tropine tropate" RELATED [ChemIDplus:] synonym: "Atropine" EXACT [KEGG COMPOUND:] synonym: "dl-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00113 "KEGG DRUG" xref: DrugBank:DB00572 "DrugBank" xref: ChEMBL:545395 "ChEMBL COMPOUND" xref: Beilstein:4236545 "Beilstein Registry Number" xref: NIST Chemistry WebBook:51-55-8 "CAS Registry Number" xref: Beilstein:1545928 "Beilstein Registry Number" xref: ChemIDplus:51-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C01479 "KEGG COMPOUND" xref: KEGG COMPOUND:51-55-8 "CAS Registry Number" relationship: has_role CHEBI:48876 relationship: has_functional_parent CHEBI:30765 relationship: has_functional_parent CHEBI:15884 relationship: is_conjugate_base_of CHEBI:57858 is_a: CHEBI:37332 is_a: CHEBI:36243 [Term] id: CHEBI:32816 name: pyruvic acid alt_id: CHEBI:26466 alt_id: CHEBI:8685 alt_id: CHEBI:45253 def: "A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid" [] synonym: "CH3COCOOH" RELATED [NIST Chemistry WebBook:] synonym: "2-ketopropionic acid" RELATED [ChemIDplus:] synonym: "2-Oxopropansaeure" RELATED [ChemIDplus:] synonym: "BTS" RELATED [ChemIDplus:] synonym: "Acetylformic acid" RELATED [HMDB:] synonym: "alpha-ketopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "acide pyruvique" RELATED [ChEBI:] synonym: "alpha-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "acetylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-oxopropanoic acid" RELATED [ChEBI:] synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyruvic acid" EXACT [ChEBI:] synonym: "Brenztraubensaeure" RELATED [ChEBI:] synonym: "Pyruvic acid" EXACT [KEGG COMPOUND:] synonym: "2-Oxopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "Pyroracemic acid" RELATED [KEGG COMPOUND:] synonym: "PYRUVIC ACID" EXACT [PDBeChem:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:743683 "ChEMBL COMPOUND" xref: MetaCyc:PYRUVATE "MetaCyc" xref: HMDB:HMDB00243 "HMDB" xref: Wikipedia:Pyruvic_acid "Wikipedia" xref: CiteXplore:11762589 "PubMed citation" xref: CiteXplore:22150460 "PubMed citation" xref: CiteXplore:22233273 "PubMed citation" xref: Reaxys:506211 "Reaxys Registry Number" xref: CiteXplore:19260671 "PubMed citation" xref: LIPID MAPS:LMFA01060077 "LIPID MAPS instance" xref: NIST Chemistry WebBook:127-17-3 "CAS Registry Number" xref: Beilstein:506211 "Beilstein Registry Number" xref: ChemIDplus:127-17-3 "CAS Registry Number" xref: Gmelin:101087 "Gmelin Registry Number" xref: KEGG COMPOUND:C00022 "KEGG COMPOUND" xref: PDBeChem:PYR "PDBeChem" relationship: is_conjugate_acid_of CHEBI:15361 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35910 [Term] id: CHEBI:19610 name: 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid def: "A 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde." [] synonym: "4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OQOCDFNWSBHKBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0709 "UM-BBD compID" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:35910 is_a: CHEBI:33853 is_a: CHEBI:33857 [Term] id: CHEBI:30841 name: 3-hydroxypyruvic acid alt_id: CHEBI:5813 alt_id: CHEBI:39999 alt_id: CHEBI:20083 def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group." [] synonym: "3-hydroxy-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypyruvic acid" EXACT [KEGG COMPOUND:] synonym: "Hydroxypyruvic acid" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXYPYRUVIC ACID" EXACT [PDBeChem:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13798280 "PubMed citation" xref: Reaxys:1721079 "Reaxys Registry Number" xref: CiteXplore:13522578 "PubMed citation" xref: CiteXplore:13163046 "PubMed citation" xref: CiteXplore:13522577 "PubMed citation" xref: CiteXplore:13564115 "PubMed citation" xref: CiteXplore:20989501 "PubMed citation" xref: CiteXplore:13328834 "PubMed citation" xref: ChemIDplus:1113-60-6 "CAS Registry Number" xref: Beilstein:1721079 "Beilstein Registry Number" xref: KEGG COMPOUND:1113-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C00168 "KEGG COMPOUND" xref: PDBeChem:3PY "PDBeChem" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:17180 is_a: CHEBI:35910 is_a: CHEBI:35969 [Term] id: CHEBI:16208 name: 3-mercaptopyruvic acid alt_id: CHEBI:11847 alt_id: CHEBI:14583 alt_id: CHEBI:20103 alt_id: CHEBI:20104 alt_id: CHEBI:6767 def: "A 2-oxo monocarboxylic acid that has formula C3H4O3S." [] synonym: "3-mercapto-2-oxopropanoic acid" RELATED [ChemIDplus:] synonym: "2-oxo-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1747058 "Beilstein Registry Number" xref: ChemIDplus:2464-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C00957 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:57678 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:19891 name: 3,4-dihydroxyphenylpyruvic acid def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group." [] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DHPPA" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "C9H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQFFJFGLSKYIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2695044 "Reaxys Registry Number" xref: CiteXplore:8773780 "PubMed citation" xref: ChemIDplus:4228-66-4 "CAS Registry Number" xref: Beilstein:2695044 "Beilstein Registry Number" xref: CiteXplore:7164823 "PubMed citation" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:29055 is_a: CHEBI:35910 relationship: has_role CHEBI:25212 [Term] id: CHEBI:15999 name: (4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:20426 alt_id: CHEBI:42422 alt_id: CHEBI:1431 def: "Pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] synonym: "(p-hydroxyphenyl)pyruvic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-hydroxyphenyl)-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylpyruvic acid" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)pyruvic acid" RELATED [ChEBI:] synonym: "3-(4-HYDROXY-PHENYL)PYRUVIC ACID" RELATED [PDBeChem:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" RELATED [PDBeChem:] synonym: "p-Hydroxyphenylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:156-39-8 "CAS Registry Number" xref: KEGG COMPOUND:156-39-8 "CAS Registry Number" xref: Beilstein:2691632 "Beilstein Registry Number" xref: ChemIDplus:156-39-8 "CAS Registry Number" xref: ChEMBL:704620 "ChEMBL COMPOUND" xref: PDBeChem:ENO "PDBeChem" xref: KEGG COMPOUND:C01179 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:36242 is_a: CHEBI:25754 [Term] id: CHEBI:28128 name: 3,5-dibromo-4-hydroxyphenylpyruvic acid alt_id: CHEBI:19899 alt_id: CHEBI:1397 def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group." [] synonym: "3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dibromo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H6Br2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJXFZTOQSMPMRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2654920 "Beilstein Registry Number" xref: Reaxys:2654920 "Reaxys Registry Number" xref: KEGG COMPOUND:C04285 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:19391 is_a: CHEBI:35910 is_a: CHEBI:33853 is_a: CHEBI:37141 [Term] id: CHEBI:28025 name: 3,5-dichloro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1399 alt_id: CHEBI:19902 relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:36683 [Term] id: CHEBI:17131 name: (3,5-diiodo-4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:11723 alt_id: CHEBI:1404 alt_id: CHEBI:19908 alt_id: CHEBI:11709 def: "A derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position." [] synonym: "3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Diiodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "C9H6I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01244 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:58023 is_a: CHEBI:37142 [Term] id: CHEBI:28039 name: 4-hydroxy-3-iodophenylpyruvic acid alt_id: CHEBI:1561 alt_id: CHEBI:20088 def: "A phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." [] synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H7IO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1ccc(O)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAHFUWPMGXLON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2111675 "Beilstein Registry Number" xref: KEGG COMPOUND:C03987 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:37142 relationship: is_conjugate_acid_of CHEBI:52989 [Term] id: CHEBI:27981 name: 3,5-dinitro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1407 alt_id: CHEBI:19910 def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group." [] synonym: "3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropionic acid" RELATED [ChEBI:] synonym: "C9H6N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=AIXYOVZVCBPJAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04286 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:35910 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:39357 is_a: CHEBI:35716 [Term] id: CHEBI:18184 name: 3,5,3'-triiodothyropyruvic acid alt_id: CHEBI:19895 alt_id: CHEBI:1392 alt_id: CHEBI:11703 alt_id: CHEBI:1393 def: "An organoiodine compound that has formula C15H9I3O5." [] synonym: "3,5,3'-Triiodophenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "3,5,3'-Triiodothyropyruvate" RELATED [KEGG COMPOUND:] synonym: "C15H9I3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLGNJCPGBOQIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11138 "KEGG COMPOUND" xref: KEGG COMPOUND:C03832 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:37142 relationship: is_conjugate_acid_of CHEBI:58403 [Term] id: CHEBI:30851 name: keto-phenylpyruvic acid alt_id: CHEBI:45005 alt_id: CHEBI:26009 alt_id: CHEBI:8105 def: "An oxo carboxylic acid that has formula C9H8O3." [] synonym: "alpha-oxo-benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "beta-phenylpyruvic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Phenylbrenztraubensaeure" RELATED [ChEBI:] synonym: "3-PHENYLPYRUVIC ACID" RELATED [PDBeChem:] synonym: "Phenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "keto-Phenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-Phenyl-2-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156-06-9 "CAS Registry Number" xref: NIST Chemistry WebBook:156-06-9 "CAS Registry Number" xref: ChEMBL:744027 "ChEMBL COMPOUND" xref: Gmelin:972243 "Gmelin Registry Number" xref: Beilstein:2207312 "Beilstein Registry Number" xref: PDBeChem:PPY "PDBeChem" xref: KEGG COMPOUND:C00166 "KEGG COMPOUND" xref: KEGG COMPOUND:156-06-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:18005 is_a: CHEBI:25754 [Term] id: CHEBI:8934 name: (4-bromophenylsulfanyl)pyruvic acid def: "A 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position." [] synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-bromophenyl)mercaptopyruvic acid" RELATED [ChEBI:] synonym: "C9H7BrO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QJDFZNIKGFGPCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3286397 "Reaxys Registry Number" xref: Beilstein:3286397 "Beilstein Registry Number" xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:17468 relationship: has_functional_parent CHEBI:3179 is_a: CHEBI:35910 is_a: CHEBI:35683 is_a: CHEBI:37141 [Term] id: CHEBI:17406 name: 3-(imidazol-5-yl)pyruvic acid alt_id: CHEBI:14433 alt_id: CHEBI:24771 alt_id: CHEBI:11737 alt_id: CHEBI:5871 def: "An imidazolyl carboxylic acid that has formula C6H6N2O3." [] synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Imidazol-5-yl-pyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(Imidazol-5-yl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cnc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:38307 relationship: is_conjugate_acid_of CHEBI:58133 [Term] id: CHEBI:27501 name: 3-(imidazol-1-yl)pyruvic acid alt_id: CHEBI:20085 alt_id: CHEBI:1557 is_a: CHEBI:38307 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:51850 name: methyl pyruvate def: "An alpha-ketoester that has formula C4H6O3." [] synonym: "Methylglyoxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "methyl 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 2-oxopropionate" RELATED [ChemIDplus:] synonym: "Pyruvic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O3" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWKLZLBVOJRSOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1361953 "Beilstein Registry Number" xref: NIST Chemistry WebBook:600-22-6 "CAS Registry Number" xref: ChemIDplus:600-22-6 "CAS Registry Number" is_a: CHEBI:36243 is_a: CHEBI:51848 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:1447 name: 3-acylpyruvic acid synonym: "C4H3O4R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35951 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:57278 [Term] id: CHEBI:52989 name: 4-hydroxy-3-iodophenylpyruvate def: "A phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." [] synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6IO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAHFUWPMGXLON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03987 "KEGG COMPOUND" is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_base_of CHEBI:28039 [Term] id: CHEBI:55521 name: 3-fluoropyruvic acid def: "A pyruvic acid derivative having a 3-fluoro substituent." [] synonym: "3-Fluoropyruvate" RELATED [ChemIDplus:] synonym: "Fluoropyruvic acid" RELATED [ChemIDplus:] synonym: "3-fluoro-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluoro-2-oxopropanoic acid" RELATED [ChemIDplus:] synonym: "C3H3FO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXABZTLXNODUTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:744082 "ChEMBL COMPOUND" xref: Beilstein:1746780 "Beilstein Registry Number" xref: ChemIDplus:433-48-7 "CAS Registry Number" is_a: CHEBI:35910 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:55522 [Term] id: CHEBI:59013 name: 3-(imidazol-4-yl)pyruvic acid def: "A pyruvic acid having a 1H-imidazol-4-yl substituent at the 3-position." [] synonym: "3-(1H-imidazol-4-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6531 "Beilstein Registry Number" is_a: CHEBI:35910 is_a: CHEBI:24780 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:59354 name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid def: "A pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry." [] synonym: "4-(2-Hydroxyphenyl)-2-oxo-3-butenoic acid" RELATED [ChemIDplus:] synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "ortho-Hydroxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "C10H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2692063 "Beilstein Registry Number" xref: ChemIDplus:90293-62-2 "CAS Registry Number" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:59353 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:19603 name: 2-hydroxy-3-methylbenzylidenepyruvic acid def: "An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position." [] synonym: "2-hydroxy-3-methyl benzalpyruvic acid" RELATED [ChEBI:] synonym: "(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(\\C=C\\C(=O)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=DWONKORAGIKGGD-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:64808 name: tetrahydro-4-hydroxyphenylpyruvic acid def: "A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group" [] synonym: "4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] synonym: "OC1CCC(CC(=O)C(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ABMPOYCAXJZJJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:64790 [Term] id: CHEBI:64939 name: 3,4-dihydro-4-hydroxyphenylpyruvic acid def: "A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group" [] synonym: "dihydro-4-hydroxyphenylpyruvic acid" RELATED [ChEBI:] synonym: "3-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "OC1CC=C(CC(=O)C(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HDHFXEPVMQZSFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD8J2-4 "MetaCyc" is_a: CHEBI:35910 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:64788 [Term] id: CHEBI:64942 name: 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid def: "A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group" [] synonym: "3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(=O)C(O)=O)=C1CCC(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MPMDLNLJFJLITQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:64789 [Term] id: CHEBI:33404 name: 3-hydroxypropionic acid alt_id: CHEBI:40000 alt_id: CHEBI:1553 alt_id: CHEBI:20071 def: "A 3-hydroxy monocarboxylic acid having propionic acid as the monocarboxylic acid component." [] synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "3-HYDROXY-PROPANOIC ACID" RELATED [PDBeChem:] synonym: "Hydracrylic acid" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionic acid" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26307 "Gmelin Registry Number" xref: ChemIDplus:503-66-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01050003 "LIPID MAPS instance" xref: Reaxys:773806 "Reaxys Registry Number" xref: Beilstein:773806 "Beilstein Registry Number" xref: PDBeChem:3OH "PDBeChem" xref: KEGG COMPOUND:503-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01013 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:16510 [Term] id: CHEBI:49073 name: beta-propiolactone def: "A propan-3-olide that has formula C3H4O2." [] synonym: "beta-propiolactone" EXACT [NIST Chemistry WebBook:] synonym: "oxetan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "propiolactona" RELATED INN [ChemIDplus:] synonym: "beta-Propiolakton" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxypropionic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-lactone hydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-propanoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "betaprone" RELATED [ChEBI:] synonym: "hydracrylic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxetanone" RELATED [ChemIDplus:] synonym: "3-propanolide" RELATED [ChemIDplus:] synonym: "1,3-propiolactone" RELATED [ChemIDplus:] synonym: "propanolide" RELATED [ChemIDplus:] synonym: "propiolactone" RELATED INN [ChemIDplus:] synonym: "beta-propionolactone" RELATED [NIST Chemistry WebBook:] synonym: "propiolactonum" RELATED INN [ChemIDplus:] synonym: "betapron" RELATED [ChEBI:] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1360 "Beilstein Registry Number" xref: Gmelin:141556 "Gmelin Registry Number" xref: ChEMBL:774578 "ChEMBL COMPOUND" xref: ChemIDplus:57-57-8 "CAS Registry Number" xref: NIST Chemistry WebBook:57-57-8 "CAS Registry Number" is_a: CHEBI:49074 relationship: has_parent_hydride CHEBI:30965 relationship: has_functional_parent CHEBI:33404 [Term] id: CHEBI:28358 name: lactic acid alt_id: CHEBI:24998 alt_id: CHEBI:6351 def: "A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group." [] synonym: "2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "E270" RELATED [ChEBI:] synonym: "Milchsaeure" RELATED [ChEBI:] synonym: "alpha-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "Lactic acid" EXACT [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209341 "Beilstein Registry Number" xref: ChEMBL:774510 "ChEMBL COMPOUND" xref: ChemIDplus:50-21-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01050002 "LIPID MAPS instance" xref: Reaxys:1209341 "Reaxys Registry Number" xref: NIST Chemistry WebBook:50-21-5 "CAS Registry Number" xref: KEGG DRUG:D00111 "KEGG DRUG" xref: Wikipedia:Lactic_acid "Wikipedia" xref: KEGG COMPOUND:50-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C01432 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:24996 is_a: CHEBI:49302 relationship: has_role CHEBI:64049 [Term] id: CHEBI:27487 name: 3-(imidazol-5-yl)lactic acid alt_id: CHEBI:5873 alt_id: CHEBI:1119 alt_id: CHEBI:24774 def: "A 2-hydroxy monocarboxylic acid that has formula C6H8N2O3." [] synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxy-1H-imidazolepropanoic acid" RELATED [ChemIDplus:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "Imidazole lactic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-3-[4-imidazolyl]-propanoate" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30581-88-5 "CAS Registry Number" xref: Beilstein:7795 "Beilstein Registry Number" xref: Gmelin:464711 "Gmelin Registry Number" xref: KEGG COMPOUND:C05568 "KEGG COMPOUND" xref: KEGG COMPOUND:C05132 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:24773 [Term] id: CHEBI:16373 name: (S)-3-(imidazol-5-yl)lactic acid alt_id: CHEBI:11042 alt_id: CHEBI:389 alt_id: CHEBI:18744 def: "A 3-(imidazol-5-yl)lactic acid that has formula C6H8N2O3." [] synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(imidazol-5-yl)lactic acid" EXACT [UniProt:] synonym: "(S)-3-(Imidazol-5-yl)lactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(imidazol-5-yl)lactate" RELATED [ChEBI:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6503796 "Beilstein Registry Number" xref: KEGG COMPOUND:C03817 "KEGG COMPOUND" is_a: CHEBI:27487 relationship: is_conjugate_acid_of CHEBI:57752 [Term] id: CHEBI:17807 name: 3-(3,4-dihydroxyphenyl)lactic acid alt_id: CHEBI:1423 alt_id: CHEBI:11720 alt_id: CHEBI:19925 def: "A 2-hydroxy monocarboxylic acid that has formula C9H10O5." [] synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-Dihydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "C9H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:58279 is_a: CHEBI:49302 [Term] id: CHEBI:16122 name: 3-(4-hydroxy-3,5-diiodophenyl)lactic acid alt_id: CHEBI:11722 alt_id: CHEBI:1426 alt_id: CHEBI:19927 def: "An organoiodine compound that has formula C9H8I2O4." [] synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,5-diiodo-4-hydroxyphenyl)lactic acid" RELATED [UniProt:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "C9H8I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 is_a: CHEBI:37142 relationship: is_conjugate_acid_of CHEBI:57647 [Term] id: CHEBI:17385 name: 3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:1430 alt_id: CHEBI:19600 def: "A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] synonym: "beta-(4-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "beta-(p-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenyllactic acid" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl lactic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:306-23-0 "CAS Registry Number" xref: Reaxys:2693719 "Reaxys Registry Number" xref: MetaCyc:4-HYDROXYPHENYLLACTATE "MetaCyc" xref: ChEMBL:744028 "ChEMBL COMPOUND" xref: Beilstein:2693719 "Beilstein Registry Number" xref: KEGG COMPOUND:C03672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:36659 is_a: CHEBI:52618 is_a: CHEBI:33853 [Term] id: CHEBI:16003 name: (R)-3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:18660 alt_id: CHEBI:319 def: "A 3-(4-hydroxyphenyl)lactic acid that has formula C9H10O4." [] synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6115695 "Beilstein Registry Number" xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:17385 relationship: is_conjugate_acid_of CHEBI:10980 [Term] id: CHEBI:25998 name: 3-phenyllactic acid def: "A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group." [] synonym: "2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-phenyllactic acid" RELATED [ChEBI:] synonym: "DL-beta-phenyllactic acid" RELATED [ChemIDplus:] synonym: "DL-3-phenyllactic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-phenylpropionic acid" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2209791 "Reaxys Registry Number" xref: ChemIDplus:828-01-3 "CAS Registry Number" xref: ChEMBL:1246882 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:8100 is_a: CHEBI:49302 [Term] id: CHEBI:43065 name: (S)-3-phenyllactic acid alt_id: CHEBI:43061 alt_id: CHEBI:21211 def: "A 3-phenyllactic acid that has formula C9H10O3." [] synonym: "ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "L-beta-phenyllactic acid" RELATED [ChemIDplus:] synonym: "L-(-)-3-phenyllactic acid" RELATED [ChemIDplus:] synonym: "L-3-phenyllactic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:HFA "PDBeChem" xref: ChemIDplus:20312-36-1 "CAS Registry Number" xref: Gmelin:746971 "Gmelin Registry Number" xref: Beilstein:2209792 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:32978 relationship: is_conjugate_acid_of CHEBI:32979 is_a: CHEBI:17375 is_a: CHEBI:25998 [Term] id: CHEBI:32978 name: (R)-3-phenyllactic acid def: "A 3-phenyllactic acid that has (R)-configuration at the 2 position." [] synonym: "(2R)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Phenyllactate" RELATED [KEGG COMPOUND:] synonym: "D-3-phenyllactic acid" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05607 "KEGG COMPOUND" xref: Beilstein:2209793 "Beilstein Registry Number" is_a: CHEBI:25998 relationship: is_enantiomer_of CHEBI:43065 relationship: is_conjugate_acid_of CHEBI:11009 is_a: CHEBI:17893 [Term] id: CHEBI:36665 name: 3-(6-hydroxyindol-3-yl)lactic acid def: "2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position." [] synonym: "3-(6-hydroxyindol-3-yl)lactic acid" EXACT [ChEBI:] synonym: "6-hydroxyindolelactic acid" RELATED [ChEBI:] synonym: "6-hydroxyindole-3-lactic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXYTCLWWRPFPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:27524 is_a: CHEBI:49302 [Term] id: CHEBI:42111 name: (R)-lactic acid alt_id: CHEBI:43701 alt_id: CHEBI:42105 alt_id: CHEBI:341 def: "An optically active form of lactic acid having (R)-configuration." [] synonym: "LACTIC ACID" RELATED [PDBeChem:] synonym: "D-Milchsaeure" RELATED [ChEBI:] synonym: "D-lactic acid" RELATED [ChemIDplus:] synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "(-)-lactic acid" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:336686 "ChEMBL COMPOUND" xref: HMDB:HMDB01311 "HMDB" xref: DrugBank:DB04398 "DrugBank" xref: Reaxys:1720252 "Reaxys Registry Number" xref: CiteXplore:21842515 "PubMed citation" xref: CiteXplore:22127808 "PubMed citation" xref: Wikipedia:Lactic_acid "Wikipedia" xref: CiteXplore:22277286 "PubMed citation" xref: CiteXplore:22344644 "PubMed citation" xref: PDBeChem:LAC "PDBeChem" xref: Beilstein:1720252 "Beilstein Registry Number" xref: KEGG COMPOUND:C00256 "KEGG COMPOUND" xref: Gmelin:362718 "Gmelin Registry Number" xref: KEGG COMPOUND:10326-41-7 "CAS Registry Number" xref: ChemIDplus:10326-41-7 "CAS Registry Number" is_a: CHEBI:28358 relationship: is_enantiomer_of CHEBI:422 relationship: is_conjugate_acid_of CHEBI:16004 [Term] id: CHEBI:422 name: (S)-lactic acid def: "An optically active form of lactic acid having (S)-configuration." [] synonym: "L-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Milchsaeure" RELATED [ChEBI:] synonym: "(S)-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720251 "Beilstein Registry Number" xref: CiteXplore:22424924 "PubMed citation" xref: CiteXplore:22461545 "PubMed citation" xref: ChemIDplus:79-33-4 "CAS Registry Number" xref: CiteXplore:22367529 "PubMed citation" xref: Reaxys:1720251 "Reaxys Registry Number" xref: KEGG COMPOUND:79-33-4 "CAS Registry Number" xref: Gmelin:362717 "Gmelin Registry Number" xref: CiteXplore:22534372 "PubMed citation" xref: KEGG COMPOUND:C00186 "KEGG COMPOUND" xref: HMDB:HMDB00190 "HMDB" xref: CiteXplore:22578598 "PubMed citation" xref: CiteXplore:22336740 "PubMed citation" xref: CiteXplore:22443585 "PubMed citation" xref: Wikipedia:Lactic_Acid "Wikipedia" xref: NIST Chemistry WebBook:79-33-4 "CAS Registry Number" xref: CiteXplore:21996028 "PubMed citation" xref: CiteXplore:22538963 "PubMed citation" is_a: CHEBI:28358 relationship: is_enantiomer_of CHEBI:42111 relationship: is_conjugate_acid_of CHEBI:16651 [Term] id: CHEBI:16992 name: 2-hydroxy-3-oxopropanoic acid alt_id: CHEBI:11583 alt_id: CHEBI:1123 alt_id: CHEBI:19605 alt_id: CHEBI:15194 def: "A 3-oxo monocarboxylic acid that has formula C3H4O4." [] synonym: "2-hydroxy-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "Tartronate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C3H4O4" RELATED FORMULA [ChEBI:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01146 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:47881 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:57978 [Term] id: CHEBI:16256 name: 2-methyl-3-oxopropanoic acid alt_id: CHEBI:1193 alt_id: CHEBI:11609 alt_id: CHEBI:11610 alt_id: CHEBI:19682 def: "The 2-methyl-3-oxo derivative of propanoic acid." [] synonym: "2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Oxo-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "3-oxo-2-methylpropanoate" RELATED [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:57700 [Term] id: CHEBI:19287 name: 2,2-bis(4-hydroxyphenyl)propanoic acid def: "A bisphenol that has formula C15H14O4." [] synonym: "2,2-bis(4-Hydroxyphenyl)-propanoic acid" RELATED [UM-BBD:] synonym: "2,2-bis(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWXSOBSAHZIXED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0789 "UM-BBD compID" xref: Beilstein:2698705 "Beilstein Registry Number" is_a: CHEBI:22901 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:18136 name: 3-(2,3-dihydroxyphenyl)propanoic acid alt_id: CHEBI:1419 alt_id: CHEBI:11718 alt_id: CHEBI:19919 def: "A monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline." [] synonym: "3-(2,3-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dhppa" RELATED [ChemIDplus:] synonym: "2,3-dihyrroxybenzenepropanoic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-beta-phenylpropionic acid" RELATED [ChEBI:] synonym: "2,3-Dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChEBI:] synonym: "2,3-DHP" RELATED [ChEBI:] synonym: "hydrocaffeic acid" RELATED [ChEBI:] synonym: "3-(2,3-dihydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDSXQJWBGMRLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3714-73-6 "CAS Registry Number" xref: Beilstein:2938830 "Beilstein Registry Number" xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:46951 is_a: CHEBI:25384 relationship: has_role CHEBI:25212 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16104 name: 3-(2-hydroxyphenyl)propanoic acid alt_id: CHEBI:19921 alt_id: CHEBI:19922 alt_id: CHEBI:1422 def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group." [] synonym: "o-Hydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "melilotic acid" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(o-hydroxyphenyl) propionic acid" RELATED [MetaCyc:] synonym: "3-(2-hydroxyphenyl)propionic acid" RELATED [MetaCyc:] synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7483862 "PubMed citation" xref: CiteXplore:14243380 "PubMed citation" xref: Beilstein:1681601 "Beilstein Registry Number" xref: MetaCyc:MELILOTATE "MetaCyc" xref: ChemIDplus:495-78-3 "CAS Registry Number" xref: Reaxys:1681601 "Reaxys Registry Number" xref: CiteXplore:14269315 "PubMed citation" xref: CiteXplore:7839702 "PubMed citation" xref: CiteXplore:4192639 "PubMed citation" xref: ChEBI:c0398 "UM-BBD compID" xref: KEGG COMPOUND:495-78-3 "CAS Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:46957 is_a: CHEBI:33853 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:32980 name: phloretic acid alt_id: CHEBI:19934 alt_id: CHEBI:8110 alt_id: CHEBI:43113 def: "A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position." [] synonym: "p-Hydroxyhydrocinnamic acid" RELATED [HMDB:] synonym: "4-Hydroxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Phloretinic acid" RELATED [HMDB:] synonym: "desaminotyrosine" RELATED [ChEBI:] synonym: "Dihydro-p-coumaric acid" RELATED [HMDB:] synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxyphenylpropionic acid" RELATED [HMDB:] synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phloretic acid" EXACT [KEGG COMPOUND:] synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:501-97-3 "CAS Registry Number" xref: CiteXplore:21109029 "PubMed citation" xref: CiteXplore:21141880 "PubMed citation" xref: CiteXplore:1623136 "PubMed citation" xref: ChemIDplus:2209841 "Beilstein Registry Number" xref: Reaxys:2209841 "Reaxys Registry Number" xref: CiteXplore:16656273 "PubMed citation" xref: HMDB:HMDB02199 "HMDB" xref: CiteXplore:5354935 "PubMed citation" xref: ChemIDplus:501-97-3 "CAS Registry Number" xref: ChEMBL:750909 "ChEMBL COMPOUND" xref: CiteXplore:19176242 "PubMed citation" xref: CiteXplore:6531939 "PubMed citation" xref: KEGG COMPOUND:501-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C01744 "KEGG COMPOUND" xref: PDBeChem:HPP "PDBeChem" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35868 relationship: has_role CHEBI:25212 relationship: is_conjugate_acid_of CHEBI:16331 [Term] id: CHEBI:28631 name: 3-phenylpropionic acid alt_id: CHEBI:26005 alt_id: CHEBI:8103 alt_id: CHEBI:43112 alt_id: CHEBI:26002 def: "A benzene that has formula C9H10O2." [] synonym: "beta-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzenepropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-Phenylpropionsaeure" RELATED [ChEBI:] synonym: "dihydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzylacetic acid" RELATED [ChemIDplus:] synonym: "3PP" RELATED [DrugBank:] synonym: "3-phenylpropionic acid" EXACT [ChemIDplus:] synonym: "Hydrozimtsaeure" RELATED [ChEBI:] synonym: "benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phenyl-propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Phenylpropanoic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "HYDROCINNAMIC ACID" RELATED [PDBeChem:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:907515 "Beilstein Registry Number" xref: Gmelin:102198 "Gmelin Registry Number" xref: ChEMBL:165403 "ChEMBL COMPOUND" xref: DrugBank:DB02024 "DrugBank" xref: NIST Chemistry WebBook:501-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C05629 "KEGG COMPOUND" xref: KEGG COMPOUND:501-52-0 "CAS Registry Number" xref: PDBeChem:HCI "PDBeChem" xref: ChemIDplus:501-52-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:51057 is_a: CHEBI:22712 [Term] id: CHEBI:48400 name: 3-(3,4-dihydroxyphenyl)propanoic acid def: "A monocarboxylic acid that has formula C9H10O4." [] synonym: "dihydrocaffeic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "hydrocaffeic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1078-61-1 "CAS Registry Number" xref: Gmelin:482169 "Gmelin Registry Number" xref: ChEMBL:323903 "ChEMBL COMPOUND" xref: ChemIDplus:2213449 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28631 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:58744 [Term] id: CHEBI:50791 name: 3-phenylpropionate ester synonym: "3-phenylpropionate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:28631 [Term] id: CHEBI:7468 name: nandrolone phenpropionate def: "A 3-phenylpropionate ester that has formula C27H34O3." [] synonym: "NPP" RELATED [DrugBank:] synonym: "19NTPP" RELATED [DrugBank:] synonym: "NTPP" RELATED [DrugBank:] synonym: "nandrolone phenylpionate" RELATED [DrugBank:] synonym: "norandrolone phenyl propionate" RELATED [DrugBank:] synonym: "3-oxoestr-4-en-17beta-yl 3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nadrolone phenylpropionate" RELATED [DrugBank:] synonym: "Durabolin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Nandrolone phenpropionate" EXACT [KEGG COMPOUND:] synonym: "nandrolon phenylpropionate" RELATED [DrugBank:] synonym: "Nandrolone phenylpropionate" RELATED [KEGG COMPOUND:] synonym: "norandrostenolone phenylpropionate" RELATED [DrugBank:] synonym: "nortestosterone phenylpropionate" RELATED [DrugBank:] synonym: "C27H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@@]12[H])OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774363 "ChEMBL COMPOUND" xref: Beilstein:3170861 "Beilstein Registry Number" xref: KEGG COMPOUND:62-90-8 "CAS Registry Number" xref: KEGG DRUG:D00956 "KEGG DRUG" xref: DrugBank:DB00984 "DrugBank" xref: KEGG COMPOUND:C08155 "KEGG COMPOUND" is_a: CHEBI:50791 relationship: has_functional_parent CHEBI:7466 relationship: has_role CHEBI:36413 [Term] id: CHEBI:19929 name: 3-hydroxy-3-phenylpropionic acid def: "A 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group." [] synonym: "3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12218 "MetaCyc" xref: Reaxys:3197774 "Reaxys Registry Number" xref: CiteXplore:11219576 "PubMed citation" xref: Beilstein:3197774 "Beilstein Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:28631 relationship: is_conjugate_acid_of CHEBI:63469 is_a: CHEBI:61355 [Term] id: CHEBI:51058 name: (S)-3-hydroxy-3-phenylpropionic acid def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." [] synonym: "(3S)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3197773 "Beilstein Registry Number" is_a: CHEBI:19929 relationship: is_enantiomer_of CHEBI:51059 [Term] id: CHEBI:51059 name: (R)-3-hydroxy-3-phenylpropionic acid def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." [] synonym: "(3R)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3197772 "Beilstein Registry Number" is_a: CHEBI:19929 relationship: is_enantiomer_of CHEBI:51058 [Term] id: CHEBI:5130 name: flurbiprofen def: "A fluorobiphenyl that has formula C15H13FO2." [] synonym: "3-fluoro-4-phenylhydratropic acid" RELATED [ChemIDplus:] synonym: "Ansaid" RELATED [ChemIDplus:] synonym: "2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "Flurbiprofen" EXACT [KEGG DRUG:] synonym: "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13FO2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Flurbiprofen "Wikipedia" xref: KEGG DRUG:5104-49-4 "CAS Registry Number" xref: ChEMBL:116308 "ChEMBL COMPOUND" xref: KEGG DRUG:D00330 "KEGG DRUG" xref: Beilstein:2054451 "Beilstein Registry Number" xref: ChemIDplus:5104-49-4 "CAS Registry Number" relationship: has_role CHEBI:35475 relationship: has_parent_hydride CHEBI:17097 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:38679 relationship: has_role CHEBI:35481 [Term] id: CHEBI:42446 name: (S)-flurbiprofen alt_id: CHEBI:42439 alt_id: CHEBI:38664 def: "A flurbiprofen that has formula C15H13FO2." [] synonym: "FLURBIPROFEN" RELATED [PDBeChem:] synonym: "(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "esflurbiprofen" RELATED [ChemIDplus:] synonym: "(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:417541 "ChEMBL COMPOUND" xref: PDBeChem:FLP "PDBeChem" xref: Beilstein:4686156 "Beilstein Registry Number" xref: ChemIDplus:51543-39-6 "CAS Registry Number" is_a: CHEBI:5130 relationship: is_enantiomer_of CHEBI:38666 [Term] id: CHEBI:38666 name: (R)-flurbiprofen def: "A flurbiprofen that has formula C15H13FO2." [] synonym: "Tarenflurbil" RELATED [ChemIDplus:] synonym: "(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChemIDplus:] synonym: "Flurizan" RELATED [ChemIDplus:] synonym: "(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4686157 "Beilstein Registry Number" xref: ChemIDplus:51543-40-9 "CAS Registry Number" xref: Beilstein:5745751 "Beilstein Registry Number" xref: ChEMBL:417540 "ChEMBL COMPOUND" is_a: CHEBI:5130 relationship: is_enantiomer_of CHEBI:42446 [Term] id: CHEBI:6128 name: ketoprofen def: "A benzophenone that has formula C16H14O3." [] synonym: "2-(3-Benzoylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "m-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "Orudis (TN)" RELATED [KEGG DRUG:] synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" RELATED [NIST Chemistry WebBook:] synonym: "3-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "2-(3-benzoylphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ketoprofen" EXACT [KEGG COMPOUND:] synonym: "C16H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:22071-15-4 "CAS Registry Number" xref: KEGG DRUG:D00132 "KEGG DRUG" xref: ChEMBL:116591 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C01716 "KEGG COMPOUND" xref: Wikipedia:Ketoprofen "Wikipedia" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35544 is_a: CHEBI:22726 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16348 name: 3-nitropropanoic acid alt_id: CHEBI:11864 alt_id: CHEBI:1611 alt_id: CHEBI:22852 alt_id: CHEBI:39918 alt_id: CHEBI:10434 alt_id: CHEBI:20145 def: "The 3-nitro derivative of propanoic acid." [] synonym: "3-nitropropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropionic acid" RELATED [ChemIDplus:] synonym: "3-nitropropanoic acid" EXACT [UniProt:] synonym: "Bovinocidin" RELATED [ChemIDplus:] synonym: "3-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-NITROPROPANOIC ACID" EXACT [PDBeChem:] synonym: "beta-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropanoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "C3H5NO4" RELATED FORMULA [ChEBI:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:533092 "Gmelin Registry Number" xref: ChEMBL:543590 "ChEMBL COMPOUND" xref: ChemIDplus:1759889 "Beilstein Registry Number" xref: KEGG COMPOUND:504-88-1 "CAS Registry Number" xref: ChemIDplus:504-88-1 "CAS Registry Number" xref: PDBeChem:3NP "PDBeChem" xref: KEGG COMPOUND:C05669 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:59899 is_a: CHEBI:35716 [Term] id: CHEBI:16775 name: 3-aci-nitropropanoic acid alt_id: CHEBI:19955 alt_id: CHEBI:1673 alt_id: CHEBI:11751 def: "A 3-nitropropanoic acid that has formula C3H5NO4." [] synonym: "3-(hydroxynitrorylidene)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)imino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aci-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "3-aci-Nitoropropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-aci-nitropropanoic acid" EXACT [UniProt:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C=[N+](/O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSLGQYKPBZRHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03071 "KEGG COMPOUND" is_a: CHEBI:16348 relationship: is_conjugate_acid_of CHEBI:57892 [Term] id: CHEBI:36532 name: 2,3-dihydroxy-2-methylpropanoic acid def: "A dihydroxy monocarboxylic acid that has formula C4H8O4." [] synonym: "Propanoic acid, 2,3-dihydroxy-2-methyl-" RELATED [ChemIDplus:] synonym: "2,3-dihydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dihydroxyisobutyric acid" RELATED [ChEBI:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=DGADNPLBVRLJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1702552 "Beilstein Registry Number" xref: ChemIDplus:21620-60-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:19315 [Term] id: CHEBI:18064 name: 3-hydroxyisobutyric acid alt_id: CHEBI:1516 def: "A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine." [] synonym: "3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HIBA" RELATED [ChEBI:] synonym: "3-Hydroxyisobutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1745484 "Beilstein Registry Number" xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" xref: KEGG COMPOUND:2068-83-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:11805 [Term] id: CHEBI:37373 name: (S)-3-hydroxyisobutyric acid def: "A 3-hydroxyisobutyric acid that has formula C4H8O3." [] synonym: "(S)-3-hydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-2-methylpropanoic acid" RELATED [ChEBI:] synonym: "(2S)-3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4654447 "Beilstein Registry Number" xref: Beilstein:4654446 "Beilstein Registry Number" xref: Beilstein:4654444 "Beilstein Registry Number" is_a: CHEBI:18064 relationship: is_conjugate_acid_of CHEBI:62638 [Term] id: CHEBI:43669 name: 3-\{(2Z)-2-\{[3-(2-carboxyethyl)-5-\{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl\}-4-methyl-1H-pyrrol-2-yl]methylene\}-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-3-yl\}propanoic acid is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:45288 name: (S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid is_a: CHEBI:46808 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:36243 name: propanoate ester synonym: "propanoate ester" EXACT [ChEBI:] synonym: "propanoate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:5001 name: fenofibrate def: "A chlorobenzophenone that has formula C20H21ClO4." [] synonym: "FNF" RELATED [DrugBank:] synonym: "Procetofen" RELATED [ChemIDplus:] synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "Finofibrate" RELATED [DrugBank:] synonym: "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate" RELATED [ChemIDplus:] synonym: "Lipantil (TN)" RELATED [KEGG DRUG:] synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" RELATED [ChemIDplus:] synonym: "Fenofibrate" EXACT [KEGG COMPOUND:] synonym: "Tricor (TN)" RELATED [KEGG DRUG:] synonym: "C20H21ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07586 "KEGG COMPOUND" xref: KEGG DRUG:D00565 "KEGG DRUG" xref: ChEMBL:128331 "ChEMBL COMPOUND" xref: KEGG COMPOUND:49562-28-9 "CAS Registry Number" xref: ChemIDplus:49562-28-9 "CAS Registry Number" xref: DrugBank:DB01039 "DrugBank" xref: Patent:US4058552 "Patent" xref: Patent:DE2250327 "Patent" xref: Wikipedia:Fenofibrate "Wikipedia" relationship: has_role CHEBI:35679 relationship: has_functional_parent CHEBI:41308 is_a: CHEBI:23135 is_a: CHEBI:36243 [Term] id: CHEBI:16794 name: scopolamine alt_id: CHEBI:9056 alt_id: CHEBI:26610 alt_id: CHEBI:15066 def: "A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol." [] synonym: "(-)-scopolamine" RELATED [ChemIDplus:] synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "Transderm-Scop" RELATED BRAND_NAME [KEGG DRUG:] synonym: "scopine (-)-tropate" RELATED [ChemIDplus:] synonym: "6,7-Epoxytropine tropate" RELATED [ChemIDplus:] synonym: "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate" RELATED [ChemIDplus:] synonym: "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester" RELATED [ChemIDplus:] synonym: "Hyoscine" RELATED [ChemIDplus:] synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-hyoscine" RELATED [ChemIDplus:] synonym: "scopolamine" RELATED INN [KEGG DRUG:] synonym: "Scopolamine" EXACT [KEGG COMPOUND:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00138 "KEGG DRUG" xref: ChEMBL:679689 "ChEMBL COMPOUND" xref: DrugBank:DB00747 "DrugBank" xref: KEGG COMPOUND:C01851 "KEGG COMPOUND" xref: KEGG COMPOUND:51-34-3 "CAS Registry Number" is_a: CHEBI:36243 is_a: CHEBI:32955 relationship: is_conjugate_base_of CHEBI:61269 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50919 is_a: CHEBI:37332 [Term] id: CHEBI:31441 name: fluticasone propionate alt_id: CHEBI:63600 def: "A trifluorinated corticosteroid that consits of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity." [] synonym: "Cutivate" RELATED BRAND_NAME [DrugBank:] synonym: "6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluticasone propionate" EXACT [KEGG COMPOUND:] synonym: "C25H31F3O5S" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMWTYOKRWGGJOA-CENSZEJFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:NL8100707 "Patent" xref: Patent:US4335121 "Patent" xref: ChEMBL:501141 "ChEMBL COMPOUND" xref: Reaxys:6944704 "Reaxys Registry Number" xref: KEGG DRUG:D01708 "KEGG DRUG" xref: DrugBank:DB00588 "DrugBank" xref: Wikipedia:Fluticasone_Propionate "Wikipedia" xref: Beilstein:6944704 "Beilstein Registry Number" xref: ChemIDplus:80474-14-2 "CAS Registry Number" is_a: CHEBI:50858 is_a: CHEBI:47880 is_a: CHEBI:47909 is_a: CHEBI:35346 is_a: CHEBI:37143 is_a: CHEBI:36243 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35472 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:3002 name: beclomethasone dipropionate def: "A steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions." [] synonym: "beclometasone 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Entyderma" RELATED BRAND_NAME [DrugBank:] synonym: "9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Aerobec" RELATED BRAND_NAME [DrugBank:] synonym: "Andion" RELATED BRAND_NAME [DrugBank:] synonym: "Anceron" RELATED BRAND_NAME [DrugBank:] synonym: "Beconase" RELATED BRAND_NAME [DrugBank:] synonym: "Beclomethasone dipropionate" EXACT [KEGG COMPOUND:] synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aldecin" RELATED BRAND_NAME [DrugBank:] synonym: "Rino-Clenil" RELATED BRAND_NAME [DrugBank:] synonym: "Sanasthmyl" RELATED BRAND_NAME [DrugBank:] synonym: "Becloforte" RELATED BRAND_NAME [DrugBank:] synonym: "Becloval" RELATED BRAND_NAME [DrugBank:] synonym: "Beconasol" RELATED BRAND_NAME [DrugBank:] synonym: "Beclomet" RELATED BRAND_NAME [DrugBank:] synonym: "9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Clenil-A" RELATED BRAND_NAME [DrugBank:] synonym: "Beclovent" RELATED BRAND_NAME [DrugBank:] synonym: "Beclorhinol" RELATED BRAND_NAME [DrugBank:] synonym: "Becotide" RELATED BRAND_NAME [DrugBank:] synonym: "Vancenase" RELATED BRAND_NAME [DrugBank:] synonym: "Viarox" RELATED BRAND_NAME [DrugBank:] synonym: "Beclacin" RELATED BRAND_NAME [DrugBank:] synonym: "Sanasthmax" RELATED BRAND_NAME [DrugBank:] synonym: "Inalone" RELATED BRAND_NAME [DrugBank:] synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "Becodisks" RELATED BRAND_NAME [DrugBank:] synonym: "Korbutone" RELATED BRAND_NAME [DrugBank:] synonym: "Propaderm" RELATED BRAND_NAME [DrugBank:] synonym: "Viarex" RELATED BRAND_NAME [DrugBank:] synonym: "Vanceril" RELATED BRAND_NAME [DrugBank:] synonym: "Beclometasone dipropionate" RELATED [KEGG COMPOUND:] synonym: "C28H37ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3638107 "Beilstein Registry Number" xref: Reaxys:3638107 "Reaxys Registry Number" xref: CiteXplore:19747642 "PubMed citation" xref: CiteXplore:12938103 "PubMed citation" xref: KEGG COMPOUND:C07813 "KEGG COMPOUND" xref: DrugBank:DB00394 "DrugBank" xref: KEGG DRUG:D00689 "KEGG DRUG" xref: CiteXplore:18694371 "PubMed citation" xref: Wikipedia:Beclomethasone_Dipropionate "Wikipedia" xref: ChemIDplus:5534-09-8 "CAS Registry Number" xref: ChEMBL:774451 "ChEMBL COMPOUND" xref: CiteXplore:16920559 "PubMed citation" xref: KEGG COMPOUND:5534-09-8 "CAS Registry Number" xref: Patent:US3312590 "Patent" relationship: has_functional_parent CHEBI:3001 relationship: has_role CHEBI:35472 is_a: CHEBI:47880 is_a: CHEBI:36683 is_a: CHEBI:51689 is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:35346 is_a: CHEBI:36243 is_a: CHEBI:50858 is_a: CHEBI:24261 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:50266 [Term] id: CHEBI:47555 name: 3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene\}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid is_a: CHEBI:36683 is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:48891 [Term] id: CHEBI:5855 name: ibuprofen def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group." [] synonym: "Motrin" RELATED [ChemIDplus:] synonym: "Nurofen" RELATED BRAND_NAME [DrugBank:] synonym: "Femadon" RELATED BRAND_NAME [DrugBank:] synonym: "Dolgin" RELATED BRAND_NAME [DrugBank:] synonym: "Adran" RELATED BRAND_NAME [DrugBank:] synonym: "Tabalon" RELATED BRAND_NAME [DrugBank:] synonym: "Medipren" RELATED BRAND_NAME [DrugBank:] synonym: "2-(4-isobutylphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Mynosedin" RELATED BRAND_NAME [DrugBank:] synonym: "Motrin" RELATED BRAND_NAME [DrugBank:] synonym: "Nobfen" RELATED BRAND_NAME [DrugBank:] synonym: "Butylenin" RELATED BRAND_NAME [DrugBank:] synonym: "Roidenin" RELATED BRAND_NAME [DrugBank:] synonym: "Nobgen" RELATED BRAND_NAME [DrugBank:] synonym: "Nuprin" RELATED BRAND_NAME [DrugBank:] synonym: "Brufen" RELATED BRAND_NAME [DrugBank:] synonym: "Rufen" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-ibuprofen" RELATED [ChemIDplus:] synonym: "Seclodin" RELATED BRAND_NAME [DrugBank:] synonym: "Apsifen" RELATED BRAND_NAME [DrugBank:] synonym: "Brufort" RELATED BRAND_NAME [DrugBank:] synonym: "Dolgirid" RELATED BRAND_NAME [DrugBank:] synonym: "4-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "Dolgit" RELATED BRAND_NAME [DrugBank:] synonym: "Haltran" RELATED BRAND_NAME [DrugBank:] synonym: "Anflagen" RELATED BRAND_NAME [DrugBank:] synonym: "Inabrin" RELATED BRAND_NAME [DrugBank:] synonym: "alpha-(p-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Ebufac" RELATED BRAND_NAME [DrugBank:] synonym: "Ibuprocin" RELATED BRAND_NAME [DrugBank:] synonym: "Bluton" RELATED BRAND_NAME [DrugBank:] synonym: "Pediaprofen" RELATED BRAND_NAME [DrugBank:] synonym: "Ibutid" RELATED BRAND_NAME [DrugBank:] synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" RELATED [ChemIDplus:] synonym: "Lebrufen" RELATED BRAND_NAME [DrugBank:] synonym: "Amibufen" RELATED BRAND_NAME [DrugBank:] synonym: "Buburone" RELATED BRAND_NAME [DrugBank:] synonym: "Suspren" RELATED BRAND_NAME [DrugBank:] synonym: "Ibuprofen" EXACT [KEGG COMPOUND:] synonym: "(+-)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "(RS)-ibuprofen" RELATED [ChemIDplus:] synonym: "alpha-(4-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Epobron" RELATED BRAND_NAME [DrugBank:] synonym: "Inoven" RELATED BRAND_NAME [DrugBank:] synonym: "Ibu-Attritin" RELATED BRAND_NAME [DrugBank:] synonym: "Ibumetin" RELATED BRAND_NAME [DrugBank:] synonym: "Lamidon" RELATED BRAND_NAME [DrugBank:] synonym: "Trendar" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "Urem" RELATED BRAND_NAME [DrugBank:] synonym: "Advil" RELATED BRAND_NAME [DrugBank:] synonym: "Liptan" RELATED BRAND_NAME [DrugBank:] synonym: "Anco" RELATED BRAND_NAME [DrugBank:] synonym: "Dolo-Dolgit" RELATED BRAND_NAME [DrugBank:] synonym: "C13H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cc1ccc(cc1)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14562167 "PubMed citation" xref: Reaxys:2049713 "Reaxys Registry Number" xref: CiteXplore:11433218 "PubMed citation" xref: Patent:US3385886 "Patent" xref: Patent:US6727286 "Patent" xref: CiteXplore:21368281 "PubMed citation" xref: KEGG COMPOUND:C01588 "KEGG COMPOUND" xref: KEGG DRUG:D00126 "KEGG DRUG" xref: CiteXplore:18697608 "PubMed citation" xref: Patent:US3228831 "Patent" xref: Patent:GB971700 "Patent" xref: ChEMBL:111674 "ChEMBL COMPOUND" xref: DrugBank:DB01050 "DrugBank" xref: CiteXplore:18335846 "PubMed citation" xref: CiteXplore:15506544 "PubMed citation" xref: ChemIDplus:2049713 "Beilstein Registry Number" xref: Wikipedia:Ibuprofen "Wikipedia" xref: CiteXplore:12723739 "PubMed citation" xref: Patent:US5215755 "Patent" xref: KEGG COMPOUND:15687-27-1 "CAS Registry Number" xref: NIST Chemistry WebBook:15687-27-1 "CAS Registry Number" xref: ChemIDplus:15687-27-1 "CAS Registry Number" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:25384 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 [Term] id: CHEBI:43415 name: dexibuprofen alt_id: CHEBI:35706 alt_id: CHEBI:43412 def: "An ibuprofen that has formula C13H18O2." [] synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(+)-(S)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "d-ibuproten" RELATED [ChemIDplus:] synonym: "Dexibuprofen" EXACT [ChemIDplus:] synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "IBUPROFEN" RELATED [PDBeChem:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3590022 "Beilstein Registry Number" xref: KEGG DRUG:D03715 "KEGG DRUG" xref: Beilstein:3590020 "Beilstein Registry Number" xref: ChEMBL:417909 "ChEMBL COMPOUND" xref: ChemIDplus:51146-56-6 "CAS Registry Number" xref: PDBeChem:IBP "PDBeChem" is_a: CHEBI:5855 relationship: is_enantiomer_of CHEBI:47835 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35475 [Term] id: CHEBI:47835 name: levibuprofen def: "An ibuprofen that has formula C13H18O2." [] synonym: "(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(-)-ibuprofen" RELATED [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3590021 "Beilstein Registry Number" xref: Beilstein:3590023 "Beilstein Registry Number" xref: ChEMBL:418076 "ChEMBL COMPOUND" xref: ChemIDplus:51146-57-7 "CAS Registry Number" is_a: CHEBI:5855 relationship: is_enantiomer_of CHEBI:43415 [Term] id: CHEBI:41995 name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:24628 [Term] id: CHEBI:16333 name: 2-arylpropionic acid alt_id: CHEBI:1025 alt_id: CHEBI:11529 def: "A class of carboxylic acids of general formula RCHCH3C(=O)OH where R represents an aryl group." [] synonym: "2-arylpropanoic acid" RELATED [ChEBI:] synonym: "2-arylpropionic acids" RELATED [ChEBI:] synonym: "2-Arylpropionate" RELATED [KEGG COMPOUND:] synonym: "2-arylpropionic acid" EXACT [UniProt:] synonym: "C3H5O2R" RELATED FORMULA [ChEBI:] synonym: "CC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06389 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:57738 [Term] id: CHEBI:48526 name: hydratropic acid def: "A 2-arylpropionic acid that has formula C9H10O2." [] synonym: "2-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-hydratropic acid" RELATED [ChEBI:] synonym: "alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hydratropasaeure" RELATED [ChEBI:] synonym: "(+-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:506182 "Gmelin Registry Number" xref: ChEMBL:417435 "ChEMBL COMPOUND" xref: Beilstein:1863558 "Beilstein Registry Number" xref: NIST Chemistry WebBook:492-37-5 "CAS Registry Number" xref: ChemIDplus:492-37-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:16333 [Term] id: CHEBI:43035 name: (R)-hydratropic acid def: "A hydratropic acid that has formula C9H10O2." [] synonym: "R-2-PHENYL-PROPRIONIC ACID" RELATED [PDBeChem:] synonym: "(2R)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(-)-hydratropic acid" RELATED [ChEBI:] synonym: "(-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(R)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588791 "Beilstein Registry Number" xref: Beilstein:2207688 "Beilstein Registry Number" xref: Gmelin:2404653 "Gmelin Registry Number" xref: PDBeChem:GRO "PDBeChem" xref: ChemIDplus:7782-26-5 "CAS Registry Number" is_a: CHEBI:48526 relationship: is_enantiomer_of CHEBI:48527 [Term] id: CHEBI:48521 name: ximoprofen def: "A ring assembly that has formula C15H19NO3." [] synonym: "ximoprofenum" RELATED INN [ChemIDplus:] synonym: "2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure" RELATED [ChemIDplus:] synonym: "p-(3-oxocyclohexyl)hydratropic acid oxime" RELATED [ChemIDplus:] synonym: "ximoprofen" RELATED INN [ChemIDplus:] synonym: "ximoprofene" RELATED INN [ChemIDplus:] synonym: "4-(3-Hydroxyiminocyclohexyl)hydratropasaeure" RELATED [ChemIDplus:] synonym: "4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid" RELATED [ChemIDplus:] synonym: "2-{4-[3-(hydroxyimino)cyclohexyl]phenyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPPOXSMSDPZKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56187-89-4 "CAS Registry Number" xref: Patent:US3935255 "Patent" xref: Beilstein:2389309 "Beilstein Registry Number" xref: Patent:DE2442910 "Patent" is_a: CHEBI:36820 relationship: has_functional_parent CHEBI:48526 relationship: has_role CHEBI:35475 [Term] id: CHEBI:48527 name: (S)-hydratropic acid def: "A hydratropic acid that has formula C9H10O2." [] synonym: "(2S)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(+)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(S)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(+)-hydratropic acid" RELATED [ChEBI:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7782-24-3 "CAS Registry Number" xref: Gmelin:1521971 "Gmelin Registry Number" xref: ChemIDplus:7782-24-3 "CAS Registry Number" xref: Beilstein:2044507 "Beilstein Registry Number" xref: Beilstein:4292113 "Beilstein Registry Number" is_a: CHEBI:48526 relationship: is_enantiomer_of CHEBI:43035 [Term] id: CHEBI:1427 name: 3-(3-hydroxyphenyl)propanoic acid def: "A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3." [] synonym: "3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dihydro-3-coumaric acid" RELATED [KEGG COMPOUND:] synonym: "3-(3-Hydroxy-phenyl)-propanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-(3-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:621-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C11457 "KEGG COMPOUND" xref: NIST Chemistry WebBook:621-54-5 "CAS Registry Number" xref: ChEMBL:323972 "ChEMBL COMPOUND" xref: KEGG COMPOUND:621-54-5 "CAS Registry Number" xref: ChemIDplus:1947445 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:57277 is_a: CHEBI:25384 [Term] id: CHEBI:55528 name: (R)-indole-3-lactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position." [] synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6634488 "Beilstein Registry Number" is_a: CHEBI:17893 relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:16881 relationship: is_conjugate_acid_of CHEBI:55529 [Term] id: CHEBI:55530 name: (R)-3-(5-benzyloxyindol-3-yl)lactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position." [] synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUWWQOPSMGVQAG-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17893 relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:16881 relationship: is_conjugate_acid_of CHEBI:55531 [Term] id: CHEBI:55532 name: (S)-3-fluorolactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position." [] synonym: "(2S)-3-fluoro-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5FO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CF)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYIAUFVPRSSBGY-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4857799 "Beilstein Registry Number" is_a: CHEBI:17375 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:37143 relationship: is_conjugate_acid_of CHEBI:55533 [Term] id: CHEBI:583580 name: 3,4,5-trimethoxydihydrocinnamic acid def: "A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position." [] synonym: "3,4,5-Trimethoxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3',4',5'-trimethoxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "beta-(3,4,5-Trimethoxy phenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3,4,5-trimethoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4,5-Trimethoxyphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H16O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCC(O)=O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1471912 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: ChemIDplus:25173-72-2 "CAS Registry Number" xref: NIST Chemistry WebBook:25173-72-2 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:58962 [Term] id: CHEBI:31414 name: clobetasol propionate alt_id: CHEBI:205078 alt_id: CHEBI:282070 def: "The 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis." [] synonym: "21-chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "clobetasol 17-propionate" RELATED [ChemIDplus:] synonym: "clobetasol 17-propanoate" RELATED [ChEBI:] synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate" RELATED [ChemIDplus:] synonym: "C25H32ClFO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBGUOGMQLZIXBE-XGQKBEPLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01013 "DrugBank" xref: Beilstein:4769432 "Beilstein Registry Number" xref: ChemIDplus:25122-46-7 "CAS Registry Number" xref: Wikipedia:Clobetasol "Wikipedia" xref: ChEMBL:741189 "ChEMBL COMPOUND" xref: KEGG DRUG:D01272 "KEGG DRUG" xref: KEGG DRUG:25122-46-7 "CAS Registry Number" is_a: CHEBI:35346 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 relationship: has_functional_parent CHEBI:205919 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:60707 name: 3-[2-(trifluoromethyl)phenyl]propanoic acid def: "A monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position." [] synonym: "2-(trifluoromethyl)hydrocinnamic acid" RELATED [ChEBI:] synonym: "3-[2-(trifluoromethyl)phenyl]propionic acid" RELATED [ChEBI:] synonym: "3-[2-(trifluoromethyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9F3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTDVNFDGHHHPEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8620814 "Reaxys Registry Number" xref: Reaxys:94022-99-8 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:26666 name: short-chain fatty acid def: "An aliphatic monocarboxylic acid with a chain length of less than C6." [] synonym: "SCFA" RELATED [ChEBI:] synonym: "short-chain fatty acids" RELATED [ChEBI:] synonym: "SCFAs" RELATED [ChEBI:] xref: CiteXplore:16633129 "PubMed citation" xref: CiteXplore:20148677 "PubMed citation" xref: CiteXplore:16870803 "PubMed citation" xref: CiteXplore:18203540 "PubMed citation" is_a: CHEBI:35366 relationship: is_conjugate_acid_of CHEBI:58951 [Term] id: CHEBI:25876 name: pentadienoic acid def: "Any 5-carbon fatty acid containing two double bonds." [] synonym: "butadiene-1-carboxylic acid" RELATED [ChEBI:] synonym: "butadiene-1-carboxylic acids" RELATED [ChEBI:] synonym: "pentadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:26666 [Term] id: CHEBI:35964 name: penta-2,4-dienoic acid def: "A pentadienoic acid with the double bonds at positions 2 and 4." [] synonym: "1,3-butadiene-1-carboxylic acids" RELATED [ChEBI:] synonym: "but-1,3-diene-1-carboxylic acids" RELATED [ChEBI:] synonym: "2,4-pentadienoic acid" RELATED [ChEBI:] synonym: "but-1,3-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "penta-2,4-dienoic acids" RELATED [ChEBI:] synonym: "1,3-butadiene-1-carboxylic acid" RELATED [ChEBI:] synonym: "penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:626-99-3 "CAS Registry Number" is_a: CHEBI:25876 relationship: is_conjugate_acid_of CHEBI:37322 [Term] id: CHEBI:37331 name: (E)-penta-2,4-dienoic acid def: "The (E)-isomer of penta-2,4-dienoic acid." [] synonym: "(E)-2,4-pentadienoic acid" RELATED [ChEBI:] synonym: "(2E)-penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720083 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030099 "LIPID MAPS instance" is_a: CHEBI:35964 [Term] id: CHEBI:37316 name: (E,E)-piperic acid def: "A benzodioxole that has formula C12H10O4." [] synonym: "(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperic acid (E,E)-form" RELATED [ChemIDplus:] synonym: "trans,trans-piperinic acid" RELATED [ChEBI:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=RHBGITBPARBDPH-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:85624 "Beilstein Registry Number" xref: ChEMBL:295642 "ChEMBL COMPOUND" xref: ChemIDplus:136-72-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:37331 is_a: CHEBI:38298 [Term] id: CHEBI:33199 name: propynoic acid alt_id: CHEBI:8503 alt_id: CHEBI:26303 def: "A 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond." [] synonym: "prop-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Propiolsaeure" RELATED [ChEBI:] synonym: "2-propynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "HC#CCOOH" RELATED [NIST Chemistry WebBook:] synonym: "acetylenic acid" RELATED [ChEBI:] synonym: "propinic acid" RELATED [ChEBI:] synonym: "Propinsaeure" RELATED [ChEBI:] synonym: "carboxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "propargylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Propiolic acid" RELATED [KEGG COMPOUND:] synonym: "Acetylenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C3H2O2" RELATED FORMULA [ChEBI:] synonym: "C3H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:81893 "Gmelin Registry Number" xref: ChemIDplus:471-25-0 "CAS Registry Number" xref: NIST Chemistry WebBook:471-25-0 "CAS Registry Number" xref: ChEMBL:785374 "ChEMBL COMPOUND" xref: Beilstein:878176 "Beilstein Registry Number" xref: Reaxys:878176 "Reaxys Registry Number" xref: KEGG COMPOUND:C00804 "KEGG COMPOUND" xref: KEGG COMPOUND:471-25-0 "CAS Registry Number" is_a: CHEBI:25380 is_a: CHEBI:25413 is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:15364 [Term] id: CHEBI:27208 name: unsaturated fatty acid def: "Any fatty acid containing at least one C-C unsaturated bond." [] synonym: "unsaturated fatty acids" RELATED [ChEBI:] synonym: "alkene acid" RELATED [ChEBI:] synonym: "unsaturated fatty acids" RELATED [LIPID MAPS:] synonym: "olefinic acid" RELATED [ChEBI:] xref: CiteXplore:5322381 "PubMed citation" xref: LIPID MAPS:LMFA0103 "LIPID MAPS class" is_a: CHEBI:35366 [Term] id: CHEBI:25413 name: monounsaturated fatty acid def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." [] synonym: "monounsaturated fatty acids" RELATED [ChEBI:] synonym: "MUFA" RELATED [ChEBI:] synonym: "MUFAs" RELATED [ChEBI:] xref: CiteXplore:10584045 "PubMed citation" xref: CiteXplore:12936956 "PubMed citation" is_a: CHEBI:27208 [Term] id: CHEBI:60295 name: 2-octynoic acid def: "Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings." [] synonym: "oct-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-octyn-1-oic acid" RELATED [ChemIDplus:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BQDKCWCMDBMLEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15845458 "PubMed citation" xref: CiteXplore:18563844 "PubMed citation" xref: ChemIDplus:5663-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:5663-96-7 "CAS Registry Number" is_a: CHEBI:25413 [Term] id: CHEBI:26208 name: polyunsaturated fatty acid def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] synonym: "polyunsaturated fatty acids" RELATED [ChEBI:] synonym: "PUFA" RELATED [ChEBI:] synonym: "PUFAs" RELATED [ChEBI:] xref: CiteXplore:16380690 "PubMed citation" xref: CiteXplore:17891522 "PubMed citation" xref: CiteXplore:14977874 "PubMed citation" is_a: CHEBI:27208 [Term] id: CHEBI:35311 name: carotenoic acid synonym: "carotenoic acid" EXACT [ChEBI:] synonym: "carotenoic acids" RELATED [ChEBI:] is_a: CHEBI:27325 is_a: CHEBI:26208 [Term] id: CHEBI:3136 name: bixin def: "A carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid." [] synonym: "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate" RELATED [CBN:] synonym: "6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate" RELATED [ChEBI:] synonym: "Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate" RELATED [KEGG COMPOUND:] synonym: "Bixin" EXACT [KEGG COMPOUND:] synonym: "C25H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)\\C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=RAFGELQLHMBRHD-SLEZCNMESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1729919 "Reaxys Registry Number" xref: CiteXplore:21813796 "PubMed citation" xref: CiteXplore:20723662 "PubMed citation" xref: Beilstein:1729919 "Beilstein Registry Number" xref: CiteXplore:20924658 "PubMed citation" xref: CiteXplore:21111424 "PubMed citation" xref: CiteXplore:21620794 "PubMed citation" xref: CiteXplore:22019694 "PubMed citation" xref: CiteXplore:21381747 "PubMed citation" xref: KEGG COMPOUND:C08582 "KEGG COMPOUND" xref: KEGG COMPOUND:6983-79-5 "CAS Registry Number" xref: ChemIDplus:6983-79-5 "CAS Registry Number" xref: CiteXplore:21777644 "PubMed citation" xref: CiteXplore:22071422 "PubMed citation" xref: Patent:WO2010149942 "Patent" xref: CiteXplore:19891958 "PubMed citation" xref: CiteXplore:IND44366642 "Agricola citation" xref: ChEMBL:750052 "ChEMBL COMPOUND" xref: Wikipedia:Bixin "Wikipedia" is_a: CHEBI:35311 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:50864 relationship: has_role CHEBI:26130 [Term] id: CHEBI:22355 name: allenic fatty acid def: "Any fatty acid having two double bonds from one carbon atom to two others." [] synonym: "allenic fatty acids" RELATED [ChEBI:] synonym: "allenic fatty acid" EXACT [ChEBI:] synonym: "allenic FA" RELATED [ChEBI:] synonym: "allenic FAs" RELATED [ChEBI:] xref: CiteXplore:17765976 "PubMed citation" is_a: CHEBI:26208 [Term] id: CHEBI:25681 name: omega-3 fatty acid def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-3 position, i.e., the third bond from the methyl end of the fatty acid." [] synonym: "omega-3 fatty acid" EXACT [ChEBI:] synonym: "omega-3 fatty acids" RELATED [ChEBI:] xref: CiteXplore:16741195 "PubMed citation" xref: CiteXplore:15555528 "PubMed citation" is_a: CHEBI:26208 [Term] id: CHEBI:24513 name: heptadienoic acid is_a: CHEBI:26208 [Term] id: CHEBI:36009 name: omega-6 fatty acid def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." [] synonym: "omega-6 fatty acid" EXACT [ChEBI:] synonym: "omega-6 fatty acids" RELATED [ChEBI:] xref: CiteXplore:19035453 "PubMed citation" xref: CiteXplore:19136835 "PubMed citation" is_a: CHEBI:26208 is_a: CHEBI:59549 [Term] id: CHEBI:37211 name: dodecadienoic acid synonym: "dodecadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:37210 name: cis,cis-dodeca-3,6-dienoic acid def: "A dodecadienoic acid that has formula C12H20O2." [] synonym: "(3Z,6Z)-dodeca-3,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRHXXRXWDTFLI-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1862617 "Beilstein Registry Number" is_a: CHEBI:37211 [Term] id: CHEBI:37212 name: (2-trans,6-cis)-dodeca-2,6-dienoic acid def: "A dodecadienoic acid that has formula C12H20O2." [] synonym: "(2E,6Z)-dodeca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC\\C=C/CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=RFHKVLKBWQIQDY-JFEAUALZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030231 "LIPID MAPS instance" xref: ChemIDplus:94088-26-3 "CAS Registry Number" is_a: CHEBI:37211 [Term] id: CHEBI:59549 name: essential fatty acid def: "Any member of the sub-set of polyunsaturated fatty acid for which there is an absolute dietary requirement." [] synonym: "essential fatty acids" RELATED [ChEBI:] synonym: "essentielle Fettsaeuren" RELATED [ChEBI:] synonym: "acides gras indispensables" RELATED [ChEBI:] synonym: "acidos grasos esenciales" RELATED [ChEBI:] synonym: "EFS" RELATED [ChEBI:] synonym: "EFA" RELATED [ChEBI:] synonym: "EFAs" RELATED [ChEBI:] xref: CiteXplore:7609665 "PubMed citation" xref: CiteXplore:19034351 "PubMed citation" xref: CiteXplore:1745654 "PubMed citation" is_a: CHEBI:26208 [Term] id: CHEBI:25380 name: acetylenic fatty acid def: "Any fatty acid containing at least one triple bond in the carbon chain framework." [] synonym: "alkynic FA" RELATED [ChEBI:] synonym: "acetylenic FAs" RELATED [ChEBI:] synonym: "acetylenic FA" RELATED [ChEBI:] synonym: "alkynic fatty acids" RELATED [ChEBI:] synonym: "acetylenic fatty acids" RELATED [ChEBI:] synonym: "alkynic fatty acid" RELATED [ChEBI:] synonym: "alkynic FAs" RELATED [ChEBI:] is_a: CHEBI:27208 is_a: CHEBI:22339 [Term] id: CHEBI:48444 name: hexynoic acid synonym: "hexynoic acids" RELATED [ChEBI:] is_a: CHEBI:25380 [Term] id: CHEBI:42050 name: 6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl\}hex-5-ynoic acid is_a: CHEBI:48444 is_a: CHEBI:38338 [Term] id: CHEBI:36326 name: octadecanoid def: "Unsaturated C18 fatty acids and skeletally related compounds." [] synonym: "octadecanoids" RELATED [ChEBI:] is_a: CHEBI:27208 [Term] id: CHEBI:36328 name: HODE def: "Hydroxy-octadecadienoic acids, formed in mammalian cells from the corresponding hydroperoxy compounds (HPODEs)." [] synonym: "HODEs" RELATED [ChEBI:] is_a: CHEBI:36326 [Term] id: CHEBI:34496 name: 9(S)-HODE def: "A HODE that has formula C18H32O3." [] synonym: "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S)-Hydroxyoctadecadinoiec acid" RELATED [KEGG COMPOUND:] synonym: "(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14767 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050278 "LIPID MAPS instance" xref: KEGG COMPOUND:73543-67-6 "CAS Registry Number" is_a: CHEBI:36328 [Term] id: CHEBI:34154 name: 13(S)-HODE def: "A HODE that has formula C18H32O3." [] synonym: "13(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13S)-Hydroxyoctadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01050349 "LIPID MAPS instance" xref: ChEMBL:545256 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14762 "KEGG COMPOUND" is_a: CHEBI:36328 [Term] id: CHEBI:36329 name: HPODE def: "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid." [] synonym: "HPODEs" RELATED [ChEBI:] is_a: CHEBI:36326 is_a: CHEBI:61051 [Term] id: CHEBI:32389 name: all-cis-octadeca-6,9,12,15-tetraenoic acid def: "An octadecanoid that has formula C18H28O2." [] synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1712973 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030357 "LIPID MAPS instance" xref: ChEMBL:583699 "ChEMBL COMPOUND" xref: ChemIDplus:20290-75-9 "CAS Registry Number" is_a: CHEBI:36326 [Term] id: CHEBI:53339 name: olefinic fatty acid def: "Any fatty acid containing at least one C=C double bond." [] xref: CiteXplore:832335 "PubMed citation" is_a: CHEBI:27208 [Term] id: CHEBI:35688 name: benzimidazolecarboxylic acid synonym: "benzimidazolecarboxylic acid" EXACT [ChEBI:] synonym: "benzimidazolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:22715 [Term] id: CHEBI:3347 name: candesartan def: "A benzimidazolecarboxylic acid that has formula C24H20N6O3." [] synonym: "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Blopress" RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPAC:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPHAR:] synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "CV-11974" RELATED [ChemIDplus:] synonym: "C24H20N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5196444 "Patent" xref: Wikipedia:Candesartan "Wikipedia" xref: KEGG COMPOUND:139481-59-7 "CAS Registry Number" xref: ChemIDplus:139481-59-7 "CAS Registry Number" xref: ChEMBL:216848 "ChEMBL COMPOUND" xref: Beilstein:6377719 "Beilstein Registry Number" xref: KEGG DRUG:D00522 "KEGG DRUG" xref: DrugBank:DB00796 "DrugBank" xref: Patent:EP459136 "Patent" xref: KEGG COMPOUND:C07468 "KEGG COMPOUND" relationship: has_role CHEBI:35674 is_a: CHEBI:35688 is_a: CHEBI:48420 [Term] id: CHEBI:46117 name: 1H-benzimidazole-2-carboxylic acid alt_id: CHEBI:46113 alt_id: CHEBI:36637 def: "A benzimidazolecarboxylic acid that has formula C8H6N2O2." [] synonym: "1H-benzimidazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RHXSYTACTOMVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TRM "PDBeChem" xref: Beilstein:131792 "Beilstein Registry Number" xref: Gmelin:364595 "Gmelin Registry Number" is_a: CHEBI:35688 [Term] id: CHEBI:30751 name: formic acid alt_id: CHEBI:24082 alt_id: CHEBI:42460 alt_id: CHEBI:5145 def: "The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects." [] synonym: "HCO2H" RELATED [ChEBI:] synonym: "bilorin" RELATED [ChemIDplus:] synonym: "formylic acid" RELATED [ChemIDplus:] synonym: "formic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen carboxylic acid" RELATED [ChemIDplus:] synonym: "H-COOH" RELATED [IUPAC:] synonym: "Acide formique" RELATED [ChemIDplus:] synonym: "methoic acid" RELATED [ChEBI:] synonym: "aminic acid" RELATED [ChemIDplus:] synonym: "HCOOH" RELATED [NIST Chemistry WebBook:] synonym: "Ameisensaeure" RELATED [ChemIDplus:] synonym: "FORMIC ACID" EXACT [PDBeChem:] synonym: "Methanoic acid" RELATED [KEGG COMPOUND:] synonym: "Formic acid" EXACT [KEGG COMPOUND:] synonym: "CH2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16185830 "PubMed citation" xref: CiteXplore:22447125 "PubMed citation" xref: CiteXplore:22606986 "PubMed citation" xref: DrugBank:DB01942 "DrugBank" xref: Gmelin:1008 "Gmelin Registry Number" xref: CiteXplore:14637377 "PubMed citation" xref: CiteXplore:16445901 "PubMed citation" xref: CiteXplore:16222862 "PubMed citation" xref: ChEMBL:290756 "ChEMBL COMPOUND" xref: CiteXplore:16465784 "PubMed citation" xref: MetaCyc:FORMATE "MetaCyc" xref: Patent:CN101481304 "Patent" xref: CiteXplore:3946945 "PubMed citation" xref: NIST Chemistry WebBook:64-18-6 "CAS Registry Number" xref: CiteXplore:15811469 "PubMed citation" xref: CiteXplore:16120414 "PubMed citation" xref: CiteXplore:22280475 "PubMed citation" xref: CiteXplore:22304812 "PubMed citation" xref: CiteXplore:18034701 "PubMed citation" xref: ChemIDplus:64-18-6 "CAS Registry Number" xref: CiteXplore:16230297 "PubMed citation" xref: CiteXplore:22540994 "PubMed citation" xref: CiteXplore:22622393 "PubMed citation" xref: CiteXplore:22483350 "PubMed citation" xref: Beilstein:1209246 "Beilstein Registry Number" xref: CiteXplore:12591956 "PubMed citation" xref: CiteXplore:22499553 "PubMed citation" xref: CiteXplore:22080171 "PubMed citation" xref: Reaxys:1209246 "Reaxys Registry Number" xref: HMDB:HMDB00142 "HMDB" xref: LIPID MAPS:LMFA01010040 "LIPID MAPS instance" xref: CiteXplore:18397576 "PubMed citation" xref: CiteXplore:22385261 "PubMed citation" xref: Wikipedia:Formic_acid "Wikipedia" xref: CiteXplore:7361809 "PubMed citation" xref: PDBeChem:FMT "PDBeChem" xref: KEGG COMPOUND:C00058 "KEGG COMPOUND" xref: KEGG COMPOUND:64-18-6 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:15740 is_a: CHEBI:25384 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:48356 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:46787 [Term] id: CHEBI:38477 name: formamidine def: "The smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines." [] synonym: "formamidine" EXACT [ChemIDplus:] synonym: "formimidamide" RELATED [IUPAC:] synonym: "HC(=NH)-NH2" RELATED [IUPAC:] synonym: "imidoformamide" RELATED [ChEBI:] synonym: "methanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "methanoic acid amidine" RELATED [ChemIDplus:] synonym: "CH4N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11377388 "PubMed citation" xref: Gmelin:217264 "Gmelin Registry Number" xref: Beilstein:878149 "Beilstein Registry Number" xref: Reaxys:878149 "Reaxys Registry Number" xref: ChemIDplus:463-52-5 "CAS Registry Number" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:30751 is_a: CHEBI:51917 relationship: has_role CHEBI:61908 is_a: CHEBI:64708 [Term] id: CHEBI:38490 name: formamidine pesticide relationship: has_functional_parent CHEBI:38477 is_a: CHEBI:39365 [Term] id: CHEBI:38488 name: formamidine insecticide relationship: has_role CHEBI:24852 is_a: CHEBI:38490 [Term] id: CHEBI:34629 name: chlordimeform def: "A formamidine acaricide that has formula C10H13ClN2." [] synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylimidoformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(4-chloro-o-tolyl)-N,N-dimethylformamidine" RELATED [NIST Chemistry WebBook:] synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide" RELATED [ChemIDplus:] synonym: "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine" RELATED [KEGG COMPOUND:] synonym: "Chlordimeform" EXACT [KEGG COMPOUND:] synonym: "N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine" RELATED [NIST Chemistry WebBook:] synonym: "Chlorphenamidine" RELATED [KEGG COMPOUND:] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)\\C=N\\c1ccc(Cl)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=STUSTWKEFDQFFZ-KPKJPENVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2088124 "Beilstein Registry Number" xref: KEGG COMPOUND:C14746 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6164-98-3 "CAS Registry Number" xref: ChemIDplus:6164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:6164-98-3 "CAS Registry Number" is_a: CHEBI:35359 is_a: CHEBI:38488 is_a: CHEBI:38489 relationship: has_role CHEBI:22583 [Term] id: CHEBI:2665 name: amitraz def: "A formamidine insecticide that has formula C19H23N3." [] synonym: "Amitraz" EXACT [KEGG COMPOUND:] synonym: "Mitac" RELATED [KEGG COMPOUND:] synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" RELATED [ChemIDplus:] synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" RELATED [ChemIDplus:] synonym: "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Nc1ccc(C)cc1C)N(C)C([H])=Nc1ccc(C)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10995 "KEGG COMPOUND" xref: ChemIDplus:33089-61-1 "CAS Registry Number" xref: KEGG COMPOUND:33089-61-1 "CAS Registry Number" xref: Beilstein:2946590 "Beilstein Registry Number" is_a: CHEBI:38488 [Term] id: CHEBI:38489 name: formamidine acaricide is_a: CHEBI:38490 is_a: CHEBI:39366 [Term] id: CHEBI:38493 name: N'-(3-hydroxyphenyl)-N,N-dimethylformamidine def: "A formamidine that has formula C9H12N2O." [] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylmethanimidamide" RELATED [IUPAC:] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine" RELATED [ChEBI:] synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide" RELATED [IUPAC:] synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C=Nc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RKXRPBBZGFLVTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1935349 "Beilstein Registry Number" xref: ChemIDplus:25635-97-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:38477 is_a: CHEBI:33853 is_a: CHEBI:51917 [Term] id: CHEBI:48243 name: (aminomethylidene)amino group synonym: "H2N-CH=N-" RELATED [IUPAC:] synonym: "(aminomethylidene)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38477 is_a: CHEBI:24433 [Term] id: CHEBI:48375 name: methaneimidamido group synonym: "methaneimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "formimidoylamino" RELATED [IUPAC:] synonym: "(iminomethyl)amino" RELATED [IUPAC:] synonym: "HN=CH-NH-" RELATED [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38477 is_a: CHEBI:24433 [Term] id: CHEBI:52343 name: formate ester def: "An ester of formic acid." [] synonym: "formyl ester" RELATED [ChEBI:] synonym: "formic ester" RELATED [ChEBI:] synonym: "formic acid esters" RELATED [ChEBI:] synonym: "formates" RELATED [ChEBI:] synonym: "formate esters" RELATED [ChEBI:] synonym: "formate" RELATED [ChEBI:] xref: Patent:US2617821 "Patent" xref: Patent:WO2006088253 "Patent" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30751 [Term] id: CHEBI:52342 name: ethyl formate def: "A formate ester that has formula C3H6O2." [] synonym: "ethyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyle (formiate d')" RELATED [ChemIDplus:] synonym: "Formic ether" RELATED [ChemIDplus:] synonym: "Areginal" RELATED [ChemIDplus:] synonym: "formiato de etilo" RELATED [ChEBI:] synonym: "Ethylformiaat" RELATED [ChemIDplus:] synonym: "Ethyl formic ester" RELATED [ChemIDplus:] synonym: "Aethylformiat" RELATED [ChemIDplus:] synonym: "Ethyl methanoate" RELATED [ChemIDplus:] synonym: "Carboxylic acid oxaethane" RELATED [ChemIDplus:] synonym: "Formic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167674 "ChEMBL COMPOUND" xref: Patent:CN1112546 "Patent" xref: Beilstein:906769 "Beilstein Registry Number" xref: ChemIDplus:109-94-4 "CAS Registry Number" xref: Patent:WO03061384 "Patent" xref: NIST Chemistry WebBook:109-94-4 "CAS Registry Number" relationship: has_role CHEBI:39276 is_a: CHEBI:52343 [Term] id: CHEBI:31726 name: isoamyl formate def: "A formate ester that has formula C6H12O2." [] synonym: "Isoamyl methanoate" RELATED [ChemIDplus:] synonym: "3-methylbutyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoamyl formate" EXACT [KEGG COMPOUND:] synonym: "Isopentyl methanoate" RELATED [ChemIDplus:] synonym: "Isopentyl formate" RELATED [ChemIDplus:] synonym: "Formic acid, isopentyl ester" RELATED [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)OCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1739893 "Beilstein Registry Number" xref: NIST Chemistry WebBook:110-45-2 "CAS Registry Number" xref: KEGG COMPOUND:110-45-2 "CAS Registry Number" xref: ChemIDplus:110-45-2 "CAS Registry Number" xref: KEGG COMPOUND:C12293 "KEGG COMPOUND" is_a: CHEBI:52343 [Term] id: CHEBI:31648 name: (E)-geranyl formate def: "A formate ester that has formula C11H18O2." [] synonym: "Geraniol formate" RELATED [ChemIDplus:] synonym: "Geranyl methanoate" RELATED [ChemIDplus:] synonym: "Formic acid, geraniol ester" RELATED [ChemIDplus:] synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate" RELATED [ChemIDplus:] synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl formate" RELATED [ChemIDplus:] synonym: "Geranyl formate" RELATED [KEGG COMPOUND:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate" RELATED [ChemIDplus:] synonym: "C11H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)OC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FQMZVFJYMPNUCT-YRNVUSSQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724191 "Beilstein Registry Number" xref: NIST Chemistry WebBook:105-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C12294 "KEGG COMPOUND" xref: KEGG COMPOUND:105-86-2 "CAS Registry Number" xref: ChemIDplus:105-86-2 "CAS Registry Number" is_a: CHEBI:52343 relationship: has_functional_parent CHEBI:17447 [Term] id: CHEBI:15366 name: acetic acid alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple monocarboxylic acid containing two carbons." [] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethoic acid" RELATED [ChEBI:] synonym: "HOAc" RELATED [ChEBI:] synonym: "Essigsaeure" RELATED [ChEBI:] synonym: "CH3-COOH" RELATED [IUPAC:] synonym: "MeCOOH" RELATED [ChEBI:] synonym: "acide acetique" RELATED [ChemIDplus:] synonym: "AcOH" RELATED [ChEBI:] synonym: "MeCO2H" RELATED [ChEBI:] synonym: "CH3CO2H" RELATED [ChEBI:] synonym: "Ethylic acid" RELATED [ChemIDplus:] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus:] synonym: "Ethanoic acid" RELATED [KEGG COMPOUND:] synonym: "Acetic acid" EXACT [KEGG COMPOUND:] synonym: "ACETIC ACID" EXACT [PDBeChem:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416101 "PubMed citation" xref: ChEMBL:113342 "ChEMBL COMPOUND" xref: Beilstein:506007 "Beilstein Registry Number" xref: CiteXplore:12005138 "PubMed citation" xref: HMDB:HMDB00042 "HMDB" xref: ChemIDplus:64-19-7 "CAS Registry Number" xref: CiteXplore:19469536 "PubMed citation" xref: LIPID MAPS:LMFA01010002 "LIPID MAPS instance" xref: CiteXplore:16630552 "PubMed citation" xref: CiteXplore:16774200 "PubMed citation" xref: NIST Chemistry WebBook:64-19-7 "CAS Registry Number" xref: CiteXplore:15107950 "PubMed citation" xref: CiteXplore:22173419 "PubMed citation" xref: Wikipedia:Acetic_acid "Wikipedia" xref: MetaCyc:ACET "MetaCyc" xref: Gmelin:1380 "Gmelin Registry Number" xref: CiteXplore:22153255 "PubMed citation" xref: Reaxys:506007 "Reaxys Registry Number" xref: KEGG COMPOUND:C00033 "KEGG COMPOUND" xref: KEGG COMPOUND:64-19-7 "CAS Registry Number" xref: PDBeChem:ACY "PDBeChem" relationship: is_conjugate_acid_of CHEBI:30089 is_a: CHEBI:25384 relationship: has_role CHEBI:48356 relationship: has_role CHEBI:64049 [Term] id: CHEBI:22634 name: arsenoacetic acid def: "An organoarsenic compound that has formula C4H6As2O4." [] synonym: "arsenoacetic acid" EXACT [ChemIDplus:] synonym: "2,2'-(E)-diarsene-1,2-diyldiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(1,2-diarsenediyl)bisacetic acid" RELATED [ChemIDplus:] synonym: "C4H6As2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\[As]=[As]\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEDANBZSYIKMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-27-4 "CAS Registry Number" relationship: has_role CHEBI:35703 is_a: CHEBI:33406 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:27869 name: chloroacetic acid alt_id: CHEBI:3622 alt_id: CHEBI:23125 def: "An organochlorine compound comprising acetic acid carrying a 2-chloro substituent." [] synonym: "monochloroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-chloroacetic acid" RELATED [ChEBI:] synonym: "Acide chloroacetique" RELATED [ChemIDplus:] synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CAA" RELATED [ChEBI:] synonym: "chloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Acide chloracetique" RELATED [ChemIDplus:] synonym: "Acide monochloracetique" RELATED [ChemIDplus:] synonym: "monochloroethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-chloro-acetic acid" RELATED [ChEBI:] synonym: "Monochloressigsaeure" RELATED [ChemIDplus:] synonym: "Chloroacetic acid" EXACT [KEGG COMPOUND:] synonym: "Chloroethanoic acid" RELATED [KEGG COMPOUND:] synonym: "C2H3ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-11-8 "CAS Registry Number" xref: CiteXplore:15033542 "PubMed citation" xref: ChemIDplus:79-11-8 "CAS Registry Number" xref: CiteXplore:12359395 "PubMed citation" xref: MetaCyc:CHLOROACETIC-ACID "MetaCyc" xref: CiteXplore:17490874 "PubMed citation" xref: KEGG DRUG:D07677 "KEGG DRUG" xref: Reaxys:605438 "Reaxys Registry Number" xref: ChEMBL:113353 "ChEMBL COMPOUND" xref: CiteXplore:16647117 "PubMed citation" xref: KEGG COMPOUND:C06755 "KEGG COMPOUND" xref: KEGG COMPOUND:79-11-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:23123 [Term] id: CHEBI:36386 name: dichloroacetic acid alt_id: CHEBI:49918 alt_id: CHEBI:4502 alt_id: CHEBI:23695 def: "An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position." [] synonym: "dichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dichloroacetic acid" RELATED [ChemIDplus:] synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dichloressigsaeure" RELATED [ChEBI:] synonym: "DICHLORO-ACETIC ACID" RELATED [PDBeChem:] synonym: "Dichloroacetate" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1098596 "Beilstein Registry Number" xref: ChEMBL:113366 "ChEMBL COMPOUND" xref: MetaCyc:CPD-9674 "MetaCyc" xref: ChemIDplus:79-43-6 "CAS Registry Number" xref: Gmelin:2477 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-43-6 "CAS Registry Number" xref: PDBeChem:TF4 "PDBeChem" xref: KEGG COMPOUND:79-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C11149 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:28240 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:34688 name: dichloroacetyl chloride def: "The acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride." [] synonym: "Dichloroethanoyl chloride" RELATED [ChemIDplus:] synonym: "CHCl2COCl" RELATED [NIST Chemistry WebBook:] synonym: "dichloroacetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorure de dichloracetyle" RELATED [ChemIDplus:] synonym: "Dichloracetyl chloride" RELATED [ChemIDplus:] synonym: "alpha,alpha-dichloroacetyl chloride" RELATED [ChemIDplus:] synonym: "2,2-Dichloroacetyl chloride" RELATED [ChemIDplus:] synonym: "Dichloroacetic acid chloride" RELATED [NIST Chemistry WebBook:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)C(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBCCMZVIWNDFMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14867 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-36-7 "CAS Registry Number" xref: Beilstein:1209426 "Beilstein Registry Number" xref: ChEMBL:587719 "ChEMBL COMPOUND" xref: Gmelin:430743 "Gmelin Registry Number" xref: ChemIDplus:79-36-7 "CAS Registry Number" xref: CiteXplore:9130009 "PubMed citation" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:36386 relationship: has_role CHEBI:59174 [Term] id: CHEBI:30956 name: trichloroacetic acid alt_id: CHEBI:9684 alt_id: CHEBI:27095 def: "A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine." [] synonym: "trichloroethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trichloressigsaeure" RELATED [ChEBI:] synonym: "TCA" RELATED [NIST Chemistry WebBook:] synonym: "trichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2HCl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2842 "Gmelin Registry Number" xref: ChemIDplus:76-03-9 "CAS Registry Number" xref: CiteXplore:21457391 "PubMed citation" xref: Beilstein:970119 "Beilstein Registry Number" xref: CiteXplore:21716542 "PubMed citation" xref: CiteXplore:21523508 "PubMed citation" xref: MetaCyc:CPD-9675 "MetaCyc" xref: CiteXplore:12573897 "PubMed citation" xref: CiteXplore:21497335 "PubMed citation" xref: CiteXplore:16901594 "PubMed citation" xref: CiteXplore:21549800 "PubMed citation" xref: CiteXplore:21332915 "PubMed citation" xref: Wikipedia:Trichloroacetic_Acid "Wikipedia" xref: NIST Chemistry WebBook:76-03-9 "CAS Registry Number" xref: ChEMBL:113437 "ChEMBL COMPOUND" xref: CiteXplore:16815816 "PubMed citation" xref: CiteXplore:16298895 "PubMed citation" xref: CiteXplore:21529453 "PubMed citation" xref: CiteXplore:21269351 "PubMed citation" xref: Reaxys:970119 "Reaxys Registry Number" xref: KEGG COMPOUND:C11150 "KEGG COMPOUND" xref: KEGG COMPOUND:76-03-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 is_a: CHEBI:36683 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50903 relationship: is_conjugate_acid_of CHEBI:27455 [Term] id: CHEBI:30749 name: 4-chlorophenylacetic acid alt_id: CHEBI:1809 alt_id: CHEBI:20343 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group." [] synonym: "p-chlorophenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(4-chlorophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorobenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(p-chlorophenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorophenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H7ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDPKJZJVTHSESZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1786 "MetaCyc" xref: Gmelin:602466 "Gmelin Registry Number" xref: CiteXplore:6240395 "PubMed citation" xref: Patent:US4305955 "Patent" xref: ChemIDplus:1878-66-6 "CAS Registry Number" xref: Beilstein:1072816 "Beilstein Registry Number" xref: CiteXplore:637537 "PubMed citation" xref: Patent:US4374148 "Patent" xref: NIST Chemistry WebBook:1878-66-6 "CAS Registry Number" xref: Reaxys:1072816 "Reaxys Registry Number" xref: KEGG COMPOUND:C03077 "KEGG COMPOUND" xref: KEGG COMPOUND:1878-66-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 is_a: CHEBI:36683 relationship: has_role CHEBI:25212 relationship: is_conjugate_acid_of CHEBI:16237 [Term] id: CHEBI:23716 name: difluoroacetic acid def: "A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines." [] synonym: "DFA" RELATED [ChEBI:] synonym: "Difluoressigsaeure" RELATED [ChEBI:] synonym: "difluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2F2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1098588 "Reaxys Registry Number" xref: Gmelin:101073 "Gmelin Registry Number" xref: ChemIDplus:381-73-7 "CAS Registry Number" xref: NIST Chemistry WebBook:381-73-7 "CAS Registry Number" xref: ChemIDplus:1098588 "Beilstein Registry Number" xref: ChEMBL:589701 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:23715 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 is_a: CHEBI:37143 [Term] id: CHEBI:30775 name: fluoroacetic acid alt_id: CHEBI:24065 alt_id: CHEBI:5114 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine." [] synonym: "monofluoroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "fluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide-monofluoracetique" RELATED [ChemIDplus:] synonym: "Monofluoressigsaure" RELATED [ChemIDplus:] synonym: "UN 2642" RELATED [KEGG COMPOUND:] synonym: "Cymonic acid" RELATED [KEGG COMPOUND:] synonym: "Gifblaar poison" RELATED [KEGG COMPOUND:] synonym: "Fluoroacetic acid" EXACT [KEGG COMPOUND:] synonym: "HFA" RELATED [KEGG COMPOUND:] synonym: "C2H3FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1739053 "Reaxys Registry Number" xref: CiteXplore:21411227 "PubMed citation" xref: CiteXplore:18803668 "PubMed citation" xref: CiteXplore:17141253 "PubMed citation" xref: ChemIDplus:144-49-0 "CAS Registry Number" xref: Beilstein:1739053 "Beilstein Registry Number" xref: CiteXplore:17425556 "PubMed citation" xref: NIST Chemistry WebBook:144-49-0 "CAS Registry Number" xref: CiteXplore:19069133 "PubMed citation" xref: CiteXplore:19279811 "PubMed citation" xref: Gmelin:25730 "Gmelin Registry Number" xref: ChEMBL:589700 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06108 "KEGG COMPOUND" xref: KEGG COMPOUND:144-49-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 is_a: CHEBI:37143 relationship: has_role CHEBI:62608 relationship: is_conjugate_acid_of CHEBI:18172 [Term] id: CHEBI:45892 name: trifluoroacetic acid alt_id: CHEBI:27111 def: "An organofluorine compound that has formula C2HF3O2." [] synonym: "Trifluoressigsaeure" RELATED [ChEBI:] synonym: "perfluoroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3COOH" RELATED [NIST Chemistry WebBook:] synonym: "acide trifluoroacetique" RELATED [ChEBI:] synonym: "C2HF3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:742035 "Beilstein Registry Number" xref: ChEMBL:589702 "ChEMBL COMPOUND" xref: ChemIDplus:76-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:76-05-1 "CAS Registry Number" xref: Gmelin:2729 "Gmelin Registry Number" is_a: CHEBI:37143 relationship: is_conjugate_acid_of CHEBI:27110 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:29138 name: trifluoroacetyl chloride def: "An acyl chloride that has formula C2ClF3O." [] synonym: "perfluoroacetyl chloride" RELATED [ChemIDplus:] synonym: "CF3COCl" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroacetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-trifluoroacetyl chloride" RELATED [ChemIDplus:] synonym: "C2ClF3O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "FC(F)(F)C(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2ClF3O/c3-1(7)2(4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=PNQBEPDZQUOCNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:354-32-5 "CAS Registry Number" xref: Beilstein:1098994 "Beilstein Registry Number" xref: NIST Chemistry WebBook:354-32-5 "CAS Registry Number" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:45892 [Term] id: CHEBI:9352 name: sulindac def: "A sulfoxide that has formula C20H17FO3S." [] synonym: "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "Sulindacum" RELATED INN [ChemIDplus:] synonym: "Sulindac" EXACT [KEGG COMPOUND:] synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "sulindaco" RELATED INN [ChemIDplus:] synonym: "sulindac" RELATED INN [ChemIDplus:] synonym: "Clinoril" RELATED BRAND_NAME [DrugBank:] synonym: "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "C20H17FO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:38194-50-2 "CAS Registry Number" xref: Patent:US3654349 "Patent" xref: ChemIDplus:38194-50-2 "CAS Registry Number" xref: Wikipedia:Sulindac "Wikipedia" xref: ChEMBL:116510 "ChEMBL COMPOUND" xref: Patent:DE2039426 "Patent" xref: KEGG DRUG:D00120 "KEGG DRUG" xref: DrugBank:DB00605 "DrugBank" xref: KEGG COMPOUND:C01531 "KEGG COMPOUND" xref: Beilstein:2951842 "Beilstein Registry Number" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35544 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:35813 [Term] id: CHEBI:64212 name: sulindac sulfone def: "A sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor." [] synonym: "5-Fluoro-2-methyl-1-((Z)-p-(methylsulfonyl)benzylidene)indene-3-acetic acid" RELATED [ChEBI:] synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "exisulind" RELATED INN [ChemIDplus:] synonym: "cis-5-Fluoro-2-methyl-1-(p-methylsulfonylbenzylidenyl)indene-3-acetic acid" RELATED [ChEBI:] synonym: "C20H17FO4S" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=MVGSNCBCUWPVDA-MFOYZWKCSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5776962 "Patent" xref: CiteXplore:20332437 "PubMed citation" xref: CiteXplore:20374023 "PubMed citation" xref: CiteXplore:17016604 "PubMed citation" xref: CiteXplore:22364235 "PubMed citation" xref: CiteXplore:21515355 "PubMed citation" xref: Patent:EP1336602 "Patent" xref: Patent:US5696159 "Patent" xref: ChEMBL:551936 "ChEMBL COMPOUND" xref: Reaxys:7887099 "Reaxys Registry Number" xref: CiteXplore:21735687 "PubMed citation" xref: ChemIDplus:59973-80-7 "CAS Registry Number" xref: Wikipedia:Exisulind "Wikipedia" is_a: CHEBI:35850 relationship: has_functional_parent CHEBI:9352 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:64964 [Term] id: CHEBI:30745 name: phenylacetic acid alt_id: CHEBI:25977 alt_id: CHEBI:8085 alt_id: CHEBI:44686 def: "Benzene to which is attached a carboxymethyl functional group." [] synonym: "alpha-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "PA" RELATED [ChEBI:] synonym: "2-phenylethanoic acid" RELATED [ChEBI:] synonym: "benzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "Benzylformic acid" RELATED [KEGG COMPOUND:] synonym: "2-PHENYLACETIC ACID" RELATED [PDBeChem:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1099647 "Beilstein Registry Number" xref: Wikipedia:Phenylacetate "Wikipedia" xref: CiteXplore:12569987 "PubMed citation" xref: Gmelin:68976 "Gmelin Registry Number" xref: CiteXplore:7544181 "PubMed citation" xref: ChemIDplus:103-82-2 "CAS Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: NIST Chemistry WebBook:103-82-2 "CAS Registry Number" xref: ChEMBL:226462 "ChEMBL COMPOUND" xref: CiteXplore:7716788 "PubMed citation" xref: KEGG COMPOUND:103-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C07086 "KEGG COMPOUND" xref: PDBeChem:PAC "PDBeChem" relationship: has_functional_parent CHEBI:15366 relationship: has_role CHEBI:37848 is_a: CHEBI:25384 is_a: CHEBI:22712 relationship: has_role CHEBI:22676 relationship: is_conjugate_acid_of CHEBI:18401 [Term] id: CHEBI:44747 name: homogentisic acid alt_id: CHEBI:5755 alt_id: CHEBI:44744 def: "A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions." [] synonym: "2,5-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "Homogentisic acid" EXACT [KEGG COMPOUND:] synonym: "(2,5-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,6-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2692860 "Reaxys Registry Number" xref: KEGG COMPOUND:451-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C00544 "KEGG COMPOUND" xref: ChemIDplus:451-13-8 "CAS Registry Number" xref: Beilstein:2692860 "Beilstein Registry Number" xref: PDBeChem:OMD "PDBeChem" relationship: has_functional_parent CHEBI:30745 relationship: is_conjugate_acid_of CHEBI:16169 is_a: CHEBI:61409 [Term] id: CHEBI:41941 name: (3,4-dihydroxyphenyl)acetic acid alt_id: CHEBI:41936 alt_id: CHEBI:1386 def: "A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions." [] synonym: "3,4-dihydroxyphenylacetic acid" RELATED [UniProt:] synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "homoprotocatechuic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dopacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydroxyphenyl acetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2211017 "Reaxys Registry Number" xref: CiteXplore:18706927 "PubMed citation" xref: CiteXplore:11868042 "PubMed citation" xref: CiteXplore:11681538 "PubMed citation" xref: CiteXplore:15212971 "PubMed citation" xref: CiteXplore:4420192 "PubMed citation" xref: ChEMBL:351292 "ChEMBL COMPOUND" xref: CiteXplore:11251641 "PubMed citation" xref: CiteXplore:15862791 "PubMed citation" xref: CiteXplore:19191673 "PubMed citation" xref: PDBeChem:DHY "PDBeChem" xref: Beilstein:2211017 "Beilstein Registry Number" xref: KEGG COMPOUND:102-32-9 "CAS Registry Number" xref: ChemIDplus:102-32-9 "CAS Registry Number" xref: Gmelin:874810 "Gmelin Registry Number" xref: KEGG COMPOUND:C01161 "KEGG COMPOUND" xref: NIST Chemistry WebBook:102-32-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30745 relationship: is_conjugate_acid_of CHEBI:17612 is_a: CHEBI:61409 [Term] id: CHEBI:63480 name: (3-bromo-4-hydroxy-5-nitrophenyl)acetic acid def: "A monocarboxylic acid that consists of phenylacetic acid bearing bromo, hydroxy and nitro substituents at position 3, 4 and 5 respectively." [] synonym: "(5-bromo-4-hydroxy-3-nitrophenyl)acetic acid" RELATED [ChEBI:] synonym: "(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6BrNO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6BrNO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=VUBRNMUKGXUXRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:37141 is_a: CHEBI:33853 [Term] id: CHEBI:53798 name: (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid def: "A monocarboxylic acid that consists of phenylacetic acid bearing iodo, hydroxy and nitro substituents at position 3, 4 and 5 respectively." [] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrohydroxyiodophenylacetic acid" RELATED [ChEBI:] synonym: "(4-hydroxy-5-iodo-3-nitrophenyl)acetic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-iodo-5-nitro-benzeneacetic acid" RELATED [ChemIDplus:] synonym: "Nip-hapten" RELATED [ChemIDplus:] synonym: "C8H6INO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWFDZXSCIFGNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2646-51-7 "CAS Registry Number" xref: CiteXplore:7673712 "PubMed citation" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:53799 is_a: CHEBI:35716 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:37142 [Term] id: CHEBI:63481 name: (3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide def: "An azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent." [] synonym: "(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide" EXACT IUPAC_NAME [IUPAC:] synonym: "NBrP-azide" RELATED [ChEBI:] synonym: "(5-bromo-4-hydroxy-3-nitrophenyl)acetyl azide" RELATED [ChEBI:] synonym: "C8H5BrN4O4" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5BrN4O4/c9-5-1-4(3-7(14)11-12-10)2-6(8(5)15)13(16)17/h1-2,15H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJAGGPDXKHFBPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:22680 is_a: CHEBI:35716 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:37141 [Term] id: CHEBI:58986 name: (4-hydroxy-3-nitrophenyl)acetyl azide def: "An azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent." [] synonym: "NP-azide" RELATED [ChEBI:] synonym: "(4-hydroxy-3-nitrophenyl)acetyl azide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N4O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCUOYPYFNHPVSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:22680 is_a: CHEBI:35716 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:30745 [Term] id: CHEBI:18101 name: 4-hydroxyphenylacetic acid alt_id: CHEBI:40091 alt_id: CHEBI:1874 alt_id: CHEBI:12014 alt_id: CHEBI:20419 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(o-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:] synonym: "4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "4-carboxymethylphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "4-hydroxyphenylacetic acid" EXACT [UniProt:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156-38-7 "CAS Registry Number" xref: MetaCyc:4-HYDROXYPHENYLACETATE "MetaCyc" xref: Reaxys:1448766 "Reaxys Registry Number" xref: NIST Chemistry WebBook:156-38-7 "CAS Registry Number" xref: ChEMBL:698423 "ChEMBL COMPOUND" xref: CiteXplore:11339992 "PubMed citation" xref: CiteXplore:977696 "PubMed citation" xref: KEGG COMPOUND:156-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00642 "KEGG COMPOUND" xref: ChEBI:c0271 "UM-BBD compID" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:48999 is_a: CHEBI:25384 is_a: CHEBI:33853 [Term] id: CHEBI:28478 name: (2-hydroxyphenyl)acetic acid alt_id: CHEBI:1169 alt_id: CHEBI:19655 def: "A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group." [] synonym: "2-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "o-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "2-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(2-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(o-hydroxyphenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2'-hydroxyphenylacetic acid" RELATED [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13658992 "PubMed citation" xref: ChEMBL:507165 "ChEMBL COMPOUND" xref: ChemIDplus:614-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:614-75-5 "CAS Registry Number" xref: Reaxys:908000 "Reaxys Registry Number" xref: KEGG COMPOUND:614-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C05852 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:33853 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:62423 [Term] id: CHEBI:35825 name: mandelic acid alt_id: CHEBI:25149 alt_id: CHEBI:32801 def: "A benzene that has formula C8H8O3." [] synonym: "hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxybenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Mandelsaeure" RELATED [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:558901 "ChEMBL COMPOUND" xref: ChemIDplus:90-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:90-64-2 "CAS Registry Number" xref: Beilstein:510011 "Beilstein Registry Number" xref: Gmelin:218213 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:25147 is_a: CHEBI:49302 is_a: CHEBI:22712 [Term] id: CHEBI:27637 name: 3,4-dihydroxymandelic acid alt_id: CHEBI:1383 alt_id: CHEBI:19884 def: "A catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa." [] synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetic acid" RELATED [IUPAC:] synonym: "3,4-Dihydroxyphenylglycolic acid" RELATED [HMDB:] synonym: "DOMA" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12358456 "PubMed citation" xref: CiteXplore:3104378 "PubMed citation" xref: CiteXplore:8193481 "PubMed citation" xref: CiteXplore:5778148 "PubMed citation" xref: HMDB:HMDB01866 "HMDB" xref: CiteXplore:5595114 "PubMed citation" xref: MetaCyc:CPD-11879 "MetaCyc" xref: Wikipedia:3\,4-Dihydroxymandelic_acid "Wikipedia" xref: CiteXplore:12649306 "PubMed citation" xref: CiteXplore:5821523 "PubMed citation" xref: Beilstein:2104039 "Beilstein Registry Number" xref: CiteXplore:1736884 "PubMed citation" xref: Reaxys:2104039 "Reaxys Registry Number" xref: CiteXplore:1750693 "PubMed citation" xref: ChemIDplus:775-01-9 "CAS Registry Number" xref: KEGG COMPOUND:C05580 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35825 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:53326 is_a: CHEBI:33566 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:49103 [Term] id: CHEBI:38750 name: ethyl mandelate def: "A carboxylic ester that has formula C10H12O3." [] synonym: "Ethyl phenylglycolate" RELATED [ChemIDplus:] synonym: "ethyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAXHIDRUJXPDOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:373925 "ChEMBL COMPOUND" xref: ChemIDplus:774-40-3 "CAS Registry Number" xref: Beilstein:975233 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35825 is_a: CHEBI:33308 [Term] id: CHEBI:3988 name: cyclandelate def: "The ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels." [] synonym: "3,3,5-trimethylcyclohexyl mandelate" RELATED [ChemIDplus:] synonym: "3,5,5-trimethylcyclohexyl amygdalate" RELATED [DrugBank:] synonym: "cyclandelatum" RELATED INN [ChemIDplus:] synonym: "3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclandelate" RELATED INN [ChemIDplus:] synonym: "ciclandelato" RELATED INN [ChemIDplus:] synonym: "C17H24O3" RELATED FORMULA [ChEBI:] synonym: "CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WZHCOOQXZCIUNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2216626 "Beilstein Registry Number" xref: ChemIDplus:456-59-7 "CAS Registry Number" xref: DrugBank:DB04838 "DrugBank" xref: KEGG DRUG:D00286 "KEGG DRUG" xref: ChEMBL:1004871 "ChEMBL COMPOUND" is_a: CHEBI:33308 relationship: has_role CHEBI:35620 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:35825 relationship: has_functional_parent CHEBI:59065 [Term] id: CHEBI:65054 name: 3,4-methylenedioxymandelic acid def: "A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group." [] synonym: "1,3-benzodioxol-5-yl(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Hydroxy-1,3-benzodioxole-5-acetic acid" RELATED [ChemIDplus:] synonym: "C9H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CLUJFRCEPFNVHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: Reaxys:209546 "Reaxys Registry Number" xref: ChemIDplus:27738-46-1 "CAS Registry Number" is_a: CHEBI:49302 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:35825 is_a: CHEBI:38298 [Term] id: CHEBI:17656 name: (R)-mandelic acid alt_id: CHEBI:45338 alt_id: CHEBI:344 alt_id: CHEBI:18689 def: "A mandelic acid that has formula C8H8O3." [] synonym: "D(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "(R)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "D-2-phenylglycolic acid" RELATED [ChemIDplus:] synonym: "(2R)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelsaeure" RELATED [ChEBI:] synonym: "D-mandelic acid" RELATED [ChemIDplus:] synonym: "(-)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(R)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-hydroxy-2-phenylacetic acid" RELATED [ChEBI:] synonym: "(-)-(R)-mandelic acid" RELATED [ChemIDplus:] synonym: "(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "(2R)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(R)-MANDELIC ACID" EXACT [PDBeChem:] synonym: "(R)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:190248 "ChEMBL COMPOUND" xref: Gmelin:69018 "Gmelin Registry Number" xref: ChemIDplus:611-71-2 "CAS Registry Number" xref: Beilstein:2691094 "Beilstein Registry Number" xref: PDBeChem:RMN "PDBeChem" xref: KEGG COMPOUND:C01983 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:32800 is_a: CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:32382 [Term] id: CHEBI:32800 name: (S)-mandelic acid alt_id: CHEBI:45767 alt_id: CHEBI:18787 alt_id: CHEBI:424 def: "A mandelic acid that has formula C8H8O3." [] synonym: "L-mandelic acid" RELATED [ChemIDplus:] synonym: "(S)-Mandelsaeure" RELATED [ChEBI:] synonym: "(S)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(S)-MANDELIC ACID" EXACT [PDBeChem:] synonym: "(2S)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(S)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "(2S)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:190136 "ChEMBL COMPOUND" xref: Beilstein:2208678 "Beilstein Registry Number" xref: Gmelin:69017 "Gmelin Registry Number" xref: ChemIDplus:17199-29-0 "CAS Registry Number" xref: PDBeChem:SMN "PDBeChem" xref: KEGG COMPOUND:90-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C01984 "KEGG COMPOUND" xref: KEGG COMPOUND:611-72-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17656 is_a: CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:17756 [Term] id: CHEBI:20106 name: vanillylmandelic acid def: "The 3-O-methyl ether of 3,4-dihydroxymandelic acid." [] synonym: "Vanilmandelic acid" RELATED [ChemIDplus:] synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC:] synonym: "3-methoxy-4-hydroxymandelic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-10-7 "CAS Registry Number" xref: ChEMBL:805382 "ChEMBL COMPOUND" xref: Beilstein:2213227 "Beilstein Registry Number" xref: KEGG COMPOUND:C05584 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35825 is_a: CHEBI:35618 [Term] id: CHEBI:16388 name: 4-hydroxymandelic acid alt_id: CHEBI:20410 alt_id: CHEBI:1869 def: "A 2-hydroxy carboxylic acid that has formula C8H8O4." [] synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyphenylglycolic acid" RELATED [ChemIDplus:] synonym: "4-hydroxymandelic acid" EXACT [ChemIDplus:] synonym: "4-hydroxymandelic acid" EXACT [ChEBI:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2365374 "Reaxys Registry Number" xref: ChemIDplus:1198-84-1 "CAS Registry Number" xref: Gmelin:486823 "Gmelin Registry Number" xref: Beilstein:2365374 "Beilstein Registry Number" xref: KEGG COMPOUND:C11527 "KEGG COMPOUND" is_a: CHEBI:52618 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:32804 [Term] id: CHEBI:32803 name: (R)-4-hydroxymandelic acid alt_id: CHEBI:18672 alt_id: CHEBI:330 def: "A 4-hydroxymandelic acid that has R-configuration." [] synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-D-mandelic acid" RELATED [ChEBI:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6115539 "Beilstein Registry Number" xref: Reaxys:6115539 "Reaxys Registry Number" xref: KEGG COMPOUND:C05343 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:32802 is_a: CHEBI:16388 relationship: is_conjugate_acid_of CHEBI:27996 [Term] id: CHEBI:32802 name: (S)-4-hydroxymandelic acid alt_id: CHEBI:405 alt_id: CHEBI:18758 def: "A 4-hydroxymandelic acid that has S-configuration." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-L-mandelic acid" RELATED [ChEBI:] synonym: "(S)-4-Hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3199921 "Reaxys Registry Number" xref: Beilstein:3199921 "Beilstein Registry Number" xref: KEGG COMPOUND:C03198 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:32803 is_a: CHEBI:16388 relationship: is_conjugate_acid_of CHEBI:17210 [Term] id: CHEBI:17445 name: 3-hydroxyphenylacetic acid alt_id: CHEBI:20076 alt_id: CHEBI:39897 alt_id: CHEBI:11833 alt_id: CHEBI:1550 def: "A phenol that has formula C8H8O3." [] synonym: "3-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(m-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:] synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "3-HYDROXYPHENYLACETATE" RELATED [PDBeChem:] synonym: "3-hydroxyphenylacetic acid" EXACT [UniProt:] synonym: "3-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:418779 "ChEMBL COMPOUND" xref: ChemIDplus:621-37-4 "CAS Registry Number" xref: Beilstein:2086506 "Beilstein Registry Number" xref: PDBeChem:3HP "PDBeChem" xref: KEGG COMPOUND:C05593 "KEGG COMPOUND" xref: KEGG COMPOUND:621-37-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:58149 is_a: CHEBI:25384 is_a: CHEBI:33853 [Term] id: CHEBI:28045 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid alt_id: CHEBI:37436 alt_id: CHEBI:1244 def: "A 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group." [] synonym: "Otmcpa" RELATED [ChemIDplus:] synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid" RELATED [ChemIDplus:] synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3263762 "Reaxys Registry Number" xref: ChemIDplus:1130-49-0 "CAS Registry Number" xref: Beilstein:3263762 "Beilstein Registry Number" xref: KEGG COMPOUND:C07159 "KEGG COMPOUND" xref: KEGG COMPOUND:1130-49-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:19733 is_a: CHEBI:35950 is_a: CHEBI:3992 [Term] id: CHEBI:64817 name: [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid def: "An optically active form of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid having R-configuration." [] synonym: "[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O3" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)[C@H](CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28045 relationship: is_conjugate_acid_of CHEBI:64815 [Term] id: CHEBI:35859 name: zomepirac def: "A pyrrole that has formula C15H14ClNO3." [] synonym: "Zomepirac" EXACT [ChemIDplus:] synonym: "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid" RELATED [ChemIDplus:] synonym: "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXVNMYWKKDOREA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Zomepirac "Wikipedia" xref: Beilstein:487946 "Beilstein Registry Number" xref: ChEMBL:123001 "ChEMBL COMPOUND" xref: ChemIDplus:33369-31-2 "CAS Registry Number" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35554 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:26455 [Term] id: CHEBI:17497 name: glycolic acid alt_id: CHEBI:24390 alt_id: CHEBI:42865 alt_id: CHEBI:5475 def: "A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated." [] synonym: "Glycollic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxyethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "HOCH2COOH" RELATED [NIST Chemistry WebBook:] synonym: "Hydroxyethanoic acid" RELATED [ChemIDplus:] synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyacetic acid" RELATED [ChemIDplus:] synonym: "alpha-Hydroxyacetic acid" RELATED [HMDB:] synonym: "alpha-hydroxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "GLYCOLIC ACID" EXACT [PDBeChem:] synonym: "Hydroxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "Glycolic acid" EXACT [KEGG COMPOUND:] synonym: "C2H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79-14-1 "CAS Registry Number" xref: Wikipedia:Glycolic_acid "Wikipedia" xref: CiteXplore:21950544 "PubMed citation" xref: NIST Chemistry WebBook:79-14-1 "CAS Registry Number" xref: CiteXplore:22421647 "PubMed citation" xref: CiteXplore:15662707 "PubMed citation" xref: CiteXplore:15716482 "PubMed citation" xref: CiteXplore:14585457 "PubMed citation" xref: MetaCyc:GLYCOLLATE "MetaCyc" xref: CiteXplore:22360337 "PubMed citation" xref: LIPID MAPS:LMFA01050148 "LIPID MAPS instance" xref: Reaxys:1209322 "Reaxys Registry Number" xref: CiteXplore:18498500 "PubMed citation" xref: CiteXplore:22128110 "PubMed citation" xref: ChEMBL:519574 "ChEMBL COMPOUND" xref: HMDB:HMDB00115 "HMDB" xref: CiteXplore:15716481 "PubMed citation" xref: CiteXplore:19025792 "PubMed citation" xref: CiteXplore:22044748 "PubMed citation" xref: PDBeChem:GOA "PDBeChem" xref: KEGG COMPOUND:79-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C00160 "KEGG COMPOUND" is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:15734 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:50176 relationship: is_conjugate_acid_of CHEBI:29805 [Term] id: CHEBI:37938 name: glycolate ester is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17497 [Term] id: CHEBI:37277 name: cyclohexylacetic acid def: "A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent." [] synonym: "cyclohexylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexylethanoic acid" RELATED [ChemIDplus:] synonym: "Cyclohexaneacetic acid" RELATED [ChemIDplus:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LJOODBDWMQKMFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2041326 "Reaxys Registry Number" xref: Beilstein:2041326 "Beilstein Registry Number" xref: ChemIDplus:5292-21-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 [Term] id: CHEBI:37276 name: (1-hydroxycyclohexyl)acetic acid def: "A 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position." [] synonym: "1-hydroxycyclohexaneacetic acid" RELATED [ChEBI:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=AADJJWDBCQRALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2207501 "Reaxys Registry Number" xref: Beilstein:2207501 "Beilstein Registry Number" xref: ChEMBL:254268 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:35969 [Term] id: CHEBI:37580 name: acetyl chloride def: "An acyl chloride that has formula C2H3ClO." [] synonym: "acetic chloride" RELATED [ChemIDplus:] synonym: "acetic acid chloride" RELATED [NIST Chemistry WebBook:] synonym: "CH3-CO-Cl" RELATED [IUPAC:] synonym: "acetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3COCl" RELATED [IUPAC:] synonym: "ethanoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "C2H3ClO" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO/c1-2(3)4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-36-5 "CAS Registry Number" xref: Beilstein:605303 "Beilstein Registry Number" xref: Gmelin:1611 "Gmelin Registry Number" xref: ChemIDplus:75-36-5 "CAS Registry Number" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:41402 name: carboxymethyl group alt_id: CHEBI:41396 alt_id: CHEBI:23029 synonym: "aspartic acid side-chain" RELATED [ChEBI:] synonym: "CARBOXYMETHYL GROUP" EXACT [PDBeChem:] synonym: "carboxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-COOH" RELATED [ChEBI:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CBM "PDBeChem" is_a: CHEBI:50325 relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:35629 name: naphthylacetic acid synonym: "naphthalenylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:15366 relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:25384 [Term] id: CHEBI:32918 name: 1-naphthylacetic acid alt_id: CHEBI:31044 alt_id: CHEBI:44550 alt_id: CHEBI:25473 def: "A naphthylacetic acid that has formula C12H10O2." [] synonym: "alpha-NAA" RELATED [NIST Chemistry WebBook:] synonym: "NAA" RELATED [ChemIDplus:] synonym: "1-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-1-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthylacetic acid" EXACT [KEGG COMPOUND:] synonym: "NAPHTHALEN-1-YL-ACETIC ACID" RELATED [PDBeChem:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:86-87-3 "CAS Registry Number" xref: ChemIDplus:86-87-3 "CAS Registry Number" xref: ChEMBL:110544 "ChEMBL COMPOUND" xref: Gmelin:2062516 "Gmelin Registry Number" xref: Beilstein:1308415 "Beilstein Registry Number" xref: KEGG COMPOUND:C13014 "KEGG COMPOUND" xref: KEGG COMPOUND:86-87-3 "CAS Registry Number" xref: PDBeChem:NLA "PDBeChem" is_a: CHEBI:35629 relationship: has_role CHEBI:26841 [Term] id: CHEBI:37837 name: 2-naphthylacetic acid alt_id: CHEBI:37836 alt_id: CHEBI:35630 def: "A naphthylacetic acid that has formula C12H10O2." [] synonym: "2-Naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "beta-Naphthylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-Naphthyl)acetic acid" RELATED [ChemIDplus:] synonym: "C12H10O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VIBOGIYPPWLDTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:190246 "ChEMBL COMPOUND" xref: Beilstein:972039 "Beilstein Registry Number" xref: Gmelin:185326 "Gmelin Registry Number" xref: NIST Chemistry WebBook:581-96-4 "CAS Registry Number" xref: ChemIDplus:581-96-4 "CAS Registry Number" is_a: CHEBI:35629 [Term] id: CHEBI:35628 name: (6-methoxy-2-naphthyl)acetic acid def: "A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position." [] synonym: "(6-methoxynaphthalen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-MNAA" RELATED [ChEBI:] synonym: "6-methoxynaphth-2-ylacetic acid" RELATED [ChEBI:] synonym: "6-Methoxy-2-naphthylacetic acid" RELATED [ChemIDplus:] synonym: "C13H12O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc2cc(CC(O)=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=PHJFLPMVEFKEPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11387968 "PubMed citation" xref: ChEMBL:251421 "ChEMBL COMPOUND" xref: Reaxys:2371586 "Reaxys Registry Number" xref: Beilstein:2371586 "Beilstein Registry Number" xref: CiteXplore:19204080 "PubMed citation" xref: ChemIDplus:23981-47-7 "CAS Registry Number" xref: CiteXplore:11022916 "PubMed citation" xref: CiteXplore:18651608 "PubMed citation" relationship: has_role CHEBI:26619 relationship: has_role CHEBI:35544 relationship: has_functional_parent CHEBI:37837 is_a: CHEBI:25384 relationship: has_role CHEBI:25212 [Term] id: CHEBI:38478 name: acetamidine def: "A carboxamidine that has formula C2H6N2." [] synonym: "acetimidamide" RELATED [IUPAC:] synonym: "acetamidine" EXACT [ChemIDplus:] synonym: "Acetamidin" RELATED [ChEBI:] synonym: "ethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-C(=NH)-NH2" RELATED [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=OQLZINXFSUDMHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323199 "Gmelin Registry Number" xref: NIST Chemistry WebBook:143-37-3 "CAS Registry Number" xref: ChemIDplus:143-37-3 "CAS Registry Number" xref: Beilstein:605302 "Beilstein Registry Number" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:48049 name: acetimidamido group relationship: is_substituent_group_from CHEBI:38478 is_a: CHEBI:33456 [Term] id: CHEBI:32509 name: pirinixic acid def: "An aryl sulfide that has formula C14H14ClN3O2S." [] synonym: "WY-14,643" RELATED [ChemIDplus:] synonym: "((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid" RELATED [ChemIDplus:] synonym: "(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid" RELATED [ChemIDplus:] synonym: "({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14ClN3O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=SZRPDCCEHVWOJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pirinixic_Acid "Wikipedia" xref: ChEMBL:162864 "ChEMBL COMPOUND" xref: ChemIDplus:50892-23-4 "CAS Registry Number" is_a: CHEBI:39447 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36683 is_a: CHEBI:35683 [Term] id: CHEBI:45890 name: (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid def: "An aminopyrrolidine that has formula C6H8N2O4." [] synonym: "(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid" RELATED [PDBeChem:] synonym: "C6H8N2O4" RELATED FORMULA [PDBeChem:] synonym: "NC1CC(=O)N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DXYLVSIXCGPUHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SUI "PDBeChem" is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:38275 is_a: CHEBI:46769 [Term] id: CHEBI:43741 name: \{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio\}acetic acid def: "A 1,3,4-oxadiazole that has formula C8H5N3O6S." [] synonym: "{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID" RELATED [PDBeChem:] synonym: "C8H5N3O6S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4845930 "Beilstein Registry Number" xref: PDBeChem:LIT "PDBeChem" is_a: CHEBI:46810 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:24129 is_a: CHEBI:35716 [Term] id: CHEBI:47622 name: acetate ester alt_id: CHEBI:13799 alt_id: CHEBI:22189 alt_id: CHEBI:13244 alt_id: CHEBI:2406 def: "Any carboxylic ester where the carboxylic acid component is acetic acid." [] synonym: "acetates" RELATED [ChEBI:] synonym: "acetate esters" RELATED [ChEBI:] synonym: "acetate" RELATED [ChEBI:] synonym: "acetyl ester" RELATED [UniProt:] synonym: "acetyl esters" RELATED [ChEBI:] synonym: "Acetic ester" RELATED [KEGG COMPOUND:] synonym: "Acetyl ester" RELATED [KEGG COMPOUND:] synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01883 "KEGG COMPOUND" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:8082 name: phenyl acetate def: "An acetate ester that has formula C8H8O2." [] synonym: "Phenol acetate" RELATED [ChemIDplus:] synonym: "Acetylphenol" RELATED [KEGG COMPOUND:] synonym: "Phenyl acetate" EXACT [KEGG COMPOUND:] synonym: "Acetic acid,phenyl ester" RELATED [KEGG COMPOUND:] synonym: "phenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00548 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-79-2 "CAS Registry Number" xref: KEGG COMPOUND:122-79-2 "CAS Registry Number" xref: ChEMBL:163331 "ChEMBL COMPOUND" xref: Beilstein:636458 "Beilstein Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:470 name: 1'-acetoxyeugenol acetate def: "An acetate ester that has formula C14H16O5." [] synonym: "(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1'-Acetoxyeugenol acetate" EXACT [KEGG COMPOUND:] synonym: "4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate" RELATED [ChemIDplus:] synonym: "C14H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKRBAUXTIWONOV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53890-24-7 "CAS Registry Number" xref: ChEMBL:278926 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:4917 is_a: CHEBI:47622 [Term] id: CHEBI:469 name: 1'-acetoxychavicol acetate def: "An acetate ester that has formula C13H14O4." [] synonym: "(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol" RELATED [ChemIDplus:] synonym: "(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1'-Acetoxychavicol acetate" EXACT [KEGG COMPOUND:] synonym: "C13H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10426 "KEGG COMPOUND" xref: KEGG COMPOUND:52946-22-2 "CAS Registry Number" xref: ChEMBL:279333 "ChEMBL COMPOUND" xref: ChemIDplus:52946-22-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:50158 is_a: CHEBI:47622 [Term] id: CHEBI:46274 name: (Z)-octadec-11-enyl acetate def: "An acetate ester that has formula C20H38O2." [] synonym: "(11Z)-octadec-11-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-OCTADEC-11-ENYL ACETATE" EXACT [PDBeChem:] synonym: "cVA" RELATED [ChEBI:] synonym: "11-cis-vaccenyl acetate" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=QSZKEDWVAOAFQY-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1912176 "Beilstein Registry Number" xref: PDBeChem:VA "PDBeChem" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:50405 [Term] id: CHEBI:50436 name: 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate alt_id: CHEBI:29683 alt_id: CHEBI:11308 def: "A taxane diterpenoid that has formula C22H34O3." [] synonym: "5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol" RELATED [KEGG COMPOUND:] synonym: "10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT [KEGG COMPOUND:] synonym: "10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMPKIAPYMZISRD-PQTWGXLHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104390006 "LIPID MAPS instance" xref: KEGG COMPOUND:337515-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C11898 "KEGG COMPOUND" is_a: CHEBI:47622 is_a: CHEBI:50367 [Term] id: CHEBI:30042 name: taxa-4(20),11-dien-5alpha-yl acetate alt_id: CHEBI:15204 alt_id: CHEBI:29685 def: "A taxane diterpenoid that has formula C22H34O2." [] synonym: "taxa-4(20),11-dien-5alpha-yl acetate" EXACT [ChEBI:] synonym: "Taxa-4(20),11(12)-dien-5alpha-yl acetate" RELATED [KEGG COMPOUND:] synonym: "C22H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19?,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIZAZFFQBVSJA-MUTSKYDSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:214628-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C11896 "KEGG COMPOUND" is_a: CHEBI:50367 is_a: CHEBI:47622 [Term] id: CHEBI:2415 name: acetylcaranine def: "An acetate ester that has formula C18H19NO4." [] synonym: "Acetylcaranine" EXACT [KEGG COMPOUND:] synonym: "1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEWQEQSXDGJDGG-ZTFGCOKTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08513 "KEGG COMPOUND" xref: KEGG COMPOUND:14383-07-4 "CAS Registry Number" xref: ChEMBL:583686 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:3383 is_a: CHEBI:47622 [Term] id: CHEBI:50569 name: isobutyl acetate def: "An acetate ester that has formula C6H12O2." [] synonym: "Essigsaeureisobutylester" RELATED [ChEBI:] synonym: "Isobutylacetat" RELATED [ChEBI:] synonym: "2-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus:] synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus:] synonym: "beta-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "isobutyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "acetate d'isobutyle" RELATED [ChemIDplus:] synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus:] synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobutylazetat" RELATED [ChEBI:] synonym: "i-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRQTCIYDGXPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-19-0 "CAS Registry Number" xref: Gmelin:101394 "Gmelin Registry Number" xref: ChEMBL:167101 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:110-19-0 "CAS Registry Number" xref: Beilstein:1741909 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46645 is_a: CHEBI:47622 [Term] id: CHEBI:31328 name: butyl acetate def: "An acetate ester that has formula C6H12O2." [] synonym: "n-butyl acetate" RELATED [ChemIDplus:] synonym: "n-butyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "CH3COO(CH2)3CH3" RELATED [NIST Chemistry WebBook:] synonym: "Butyl acetate" EXACT [KEGG COMPOUND:] synonym: "Essigsaeurebutylester" RELATED [ChEBI:] synonym: "Butylacetat" RELATED [ChemIDplus:] synonym: "Essigsaeure-n-butylester" RELATED [ChEBI:] synonym: "butyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid, butyl ester" RELATED [ChemIDplus:] synonym: "butyl ester of acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "butyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid n-butyl ester" RELATED [ChemIDplus:] synonym: "Butylazetat" RELATED [ChEBI:] synonym: "1-acetoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "acetate de butyle" RELATED [ChEBI:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-86-4 "CAS Registry Number" xref: ChemIDplus:1741921 "Beilstein Registry Number" xref: KEGG COMPOUND:C12304 "KEGG COMPOUND" xref: KEGG COMPOUND:123-86-4 "CAS Registry Number" xref: NIST Chemistry WebBook:123-86-4 "CAS Registry Number" xref: ChEMBL:142570 "ChEMBL COMPOUND" xref: Gmelin:240398 "Gmelin Registry Number" is_a: CHEBI:47622 [Term] id: CHEBI:31725 name: isoamyl acetate def: "An acetate ester that has formula C7H14O2." [] synonym: "isopentyl acetate" RELATED [ChemIDplus:] synonym: "acetate d'isopentyle" RELATED [ChEBI:] synonym: "acetic acid, 3-methylbutyl ester" RELATED [ChemIDplus:] synonym: "acetate de 3-methylbutyle" RELATED [ChEBI:] synonym: "beta-methyl butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid, isopentyl ester" RELATED [ChemIDplus:] synonym: "Isoamylacetat" RELATED [ChEBI:] synonym: "CH3C(O)O(CH2)2CH(CH3)2" RELATED [NIST Chemistry WebBook:] synonym: "Isoamyl acetate" EXACT [KEGG COMPOUND:] synonym: "3-methyl-but-1-yl acetate" RELATED [NIST Chemistry WebBook:] synonym: "isopentyl ethanoate" RELATED [ChemIDplus:] synonym: "3-methylbutyl ethanoate" RELATED [ChemIDplus:] synonym: "Isoamylazetat" RELATED [ChEBI:] synonym: "3-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-1-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetate d'isoamyle" RELATED [ChEBI:] synonym: "3-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "isoamyl ethanoate" RELATED [ChemIDplus:] synonym: "i-amyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "amylacetic ester" RELATED [ChemIDplus:] synonym: "C7H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101452 "Gmelin Registry Number" xref: ChEMBL:164398 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12296 "KEGG COMPOUND" xref: KEGG COMPOUND:123-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:123-92-2 "CAS Registry Number" xref: ChemIDplus:123-92-2 "CAS Registry Number" xref: ChemIDplus:1744750 "Beilstein Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:15837 [Term] id: CHEBI:31988 name: phenethyl acetate def: "An acetate ester that has formula C10H12O2." [] synonym: "2-phenylethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenethyl alcohol, acetate" RELATED [ChemIDplus:] synonym: "benzylcarbinyl acetate" RELATED [ChemIDplus:] synonym: "beta-phenethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-phenethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid, 2-phenylethyl ester" RELATED [ChemIDplus:] synonym: "2-Phenylethyl acetate" RELATED [KEGG COMPOUND:] synonym: "acetic acid, phenethyl ester" RELATED [ChemIDplus:] synonym: "Phenethyl acetate" EXACT [KEGG COMPOUND:] synonym: "beta-phenylethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid beta-phenylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:638179 "Beilstein Registry Number" xref: KEGG COMPOUND:C12303 "KEGG COMPOUND" xref: ChemIDplus:103-45-7 "CAS Registry Number" xref: NIST Chemistry WebBook:103-45-7 "CAS Registry Number" xref: KEGG COMPOUND:103-45-7 "CAS Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:49000 [Term] id: CHEBI:50585 name: 2-methylbutyl acetate def: "An acetate ester that has formula C7H14O2." [] synonym: "2-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-butyl acetate" RELATED [ChemIDplus:] synonym: "2-methylbutanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid 2-methylbutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHIUFYZDQBSEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720551 "Beilstein Registry Number" xref: ChemIDplus:624-41-9 "CAS Registry Number" xref: NIST Chemistry WebBook:624-41-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:48945 is_a: CHEBI:47622 [Term] id: CHEBI:31275 name: betamethasone acetate def: "A steroid ester that has formula C24H31FO6." [] synonym: "9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [ChemIDplus:] synonym: "C24H31FO6" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKUJBENLRBOFTD-QZIXMDIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:987-24-6 "CAS Registry Number" xref: Beilstein:3228669 "Beilstein Registry Number" xref: KEGG DRUG:D01402 "KEGG DRUG" xref: DrugBank:DB00443 "DrugBank" xref: ChEMBL:774489 "ChEMBL COMPOUND" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:3077 is_a: CHEBI:47880 [Term] id: CHEBI:51015 name: fusicoccin alt_id: CHEBI:24132 alt_id: CHEBI:42580 def: "An acetate ester that has formula C36H56O12." [] synonym: "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "FUSICOCCIN" EXACT [PDBeChem:] synonym: "C36H56O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](COC)\\C1=C\\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXTYBXCEQOANSX-WYKQKOHHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20108-30-9 "CAS Registry Number" xref: PDBeChem:FSC "PDBeChem" relationship: has_role CHEBI:27026 is_a: CHEBI:47622 [Term] id: CHEBI:51626 name: 5-chloromethylfluorescein def: "An acetate ester that has formula C25H17ClO7." [] synonym: "CMFDA" RELATED [ChemIDplus:] synonym: "5-(chloromethyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloromethylfluorescein diacetate" RELATED [ChemIDplus:] synonym: "C25H17ClO7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H17ClO7/c1-13(27)30-16-4-7-20-22(10-16)32-23-11-17(31-14(2)28)5-8-21(23)25(20)19-6-3-15(12-26)9-18(19)24(29)33-25/h3-11H,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPJDHSYCSQAODE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136832-63-8 "CAS Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51888 name: cyanoacetate ester def: "An ester of cyanoacetic acid." [] synonym: "cyanoacetate esters" RELATED [ChEBI:] synonym: "cyanoacetate" RELATED [ChEBI:] synonym: "cyanoacetates" RELATED [ChEBI:] is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:51889 [Term] id: CHEBI:51890 name: alpha-substituted cyanoacetate ester def: "An ester of cyanoacetic acid in which the C bonded to the cyano group is substituted." [] synonym: "alpha-substituted cyanoacetate esters" RELATED [ChEBI:] synonym: "alpha-cyanoacetates" RELATED [ChEBI:] is_a: CHEBI:51888 [Term] id: CHEBI:51924 name: ethyl 2-cyanoacetoacetate def: "An alpha-substituted cyanoacetate ester that has formula C7H9NO3." [] synonym: "Ethyl alpha-cyanoacetoacetate" RELATED [NIST Chemistry WebBook:] synonym: "2-cyanoacetoacetic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl 2-cyano-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C(C#N)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NWOKVFOTWMZMHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:634-55-9 "CAS Registry Number" xref: Beilstein:1770897 "Beilstein Registry Number" xref: ChemIDplus:634-55-9 "CAS Registry Number" is_a: CHEBI:51890 [Term] id: CHEBI:51925 name: ethyl 2-cyanopropionate def: "An alpha-substituted cyanoacetate ester that has formula C6H9NO2." [] synonym: "2-cyanopropionic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl 2-cyanopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-cyanopropanoic acid ethyl ester" RELATED [ChEBI:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHRVXYXORIINI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1572-99-2 "CAS Registry Number" xref: Beilstein:385891 "Beilstein Registry Number" xref: ChemIDplus:1572-99-2 "CAS Registry Number" is_a: CHEBI:51890 [Term] id: CHEBI:51926 name: ethyl phenylcyanoacetate def: "An alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent." [] synonym: "Ethyl alpha-cyanophenylacetate" RELATED [NIST Chemistry WebBook:] synonym: "alpha-cyanobenzeneacetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "Phenylcyanoacetic acid ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl alpha-cyano-alpha-phenylacetate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl cyano(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl 2-cyano-2-phenylacetate" RELATED [NIST Chemistry WebBook:] synonym: "C11H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SXIRJEDGTAKGKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:611232 "Beilstein Registry Number" xref: Reaxys:611232 "Reaxys Registry Number" xref: ChemIDplus:4553-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:4553-07-5 "CAS Registry Number" is_a: CHEBI:51890 [Term] id: CHEBI:51927 name: alkyl cyanoacetate ester def: "An ester of cyanoacetic acid with the general formula N#C-CR(1)R(2)-C(=O)OR(3) where R(3) is an alkyl group." [] synonym: "alkyl cyanoacetates" RELATED [ChEBI:] synonym: "alkyl cyanoacetate esters" RELATED [ChEBI:] is_a: CHEBI:51888 [Term] id: CHEBI:51928 name: methyl cyanoacetate def: "An alkyl cyanoacetate ester that has formula C4H5NO2." [] synonym: "methyl cyanoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonic methyl ester nitrile" RELATED [NIST Chemistry WebBook:] synonym: "Methyl cyanoethanoate" RELATED [ChemIDplus:] synonym: "Cyanoacetic acid methyl ester" RELATED [ChemIDplus:] synonym: "2-cyanoacetic acid, methyl ester" RELATED [ChemIDplus:] synonym: "C4H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANGDWNBGPBMQHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:105-34-0 "CAS Registry Number" xref: ChemIDplus:105-34-0 "CAS Registry Number" xref: Beilstein:773945 "Beilstein Registry Number" xref: ChEMBL:1055897 "ChEMBL COMPOUND" is_a: CHEBI:51927 [Term] id: CHEBI:31128 name: 4-hydroxyphenyl acetate def: "An acetate ester that has formula C8H8O3." [] synonym: "4-hydroxyphenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Benzenediol, monoacetate" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenyl acetate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetate" RELATED [ChemIDplus:] synonym: "hydroquinone monoacetate" RELATED [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBMCQTHGYMTCOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1940871 "Beilstein Registry Number" xref: ChemIDplus:3233-32-7 "CAS Registry Number" xref: KEGG COMPOUND:3233-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C13636 "KEGG COMPOUND" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:17594 [Term] id: CHEBI:52051 name: benzyl acetate def: "An acetate ester that has formula C9H10O2." [] synonym: "Benzyl ethanoate" RELATED [ChemIDplus:] synonym: "phenylmethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetic acid, phenylmethyl ester" RELATED [ChemIDplus:] synonym: "Acetic acid, benzyl ester" RELATED [ChemIDplus:] synonym: "Phenylmethyl ethanoate" RELATED [ChemIDplus:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15513 "KEGG COMPOUND" xref: ChEMBL:796064 "ChEMBL COMPOUND" xref: Beilstein:1908121 "Beilstein Registry Number" xref: SUBMITTER:140-11-4 "CAS Registry Number" xref: ChemIDplus:140-11-4 "CAS Registry Number" xref: NIST Chemistry WebBook:140-11-4 "CAS Registry Number" is_a: CHEBI:47622 [Term] id: CHEBI:32095 name: retinyl acetate def: "An acetate ester that has formula C22H32O2." [] synonym: "Vitamin A alcohol acetate" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinyl acetate" RELATED [ChemIDplus:] synonym: "O(15)-acetylretinol" RELATED [ChEBI:] synonym: "Retinol acetate" RELATED [KEGG DRUG:] synonym: "all-trans-Retinol acetate" RELATED [ChemIDplus:] synonym: "all-trans-Vitamin A acetate" RELATED [ChemIDplus:] synonym: "C22H32O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNJRVVDBSJHIZ-QHLGVNSISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545916 "ChEMBL COMPOUND" xref: ChemIDplus:127-47-9 "CAS Registry Number" xref: KEGG DRUG:D01621 "KEGG DRUG" xref: LIPID MAPS:LMPR01090012 "LIPID MAPS instance" xref: Beilstein:1915439 "Beilstein Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:17336 [Term] id: CHEBI:59028 name: acetylstrophanthidin def: "Strophanidin acetylated at the 3beta-hydroxy group." [] synonym: "3beta-acetyloxy-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl-strophanthidin" RELATED [ChEBI:] synonym: "Strophanthidin 3-acetate" RELATED [ChemIDplus:] synonym: "Acetyl-k-strophanthidine" RELATED [ChEBI:] synonym: "Strophanthidin acetate" RELATED [ChemIDplus:] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide 3-acetate" RELATED [ChemIDplus:] synonym: "C25H34O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLZAERUVCODZQO-VWCUIIQSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:99776 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:60-38-8 "CAS Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:38178 relationship: has_role CHEBI:38070 [Term] id: CHEBI:4974 name: famciclovir alt_id: CHEBI:174284 def: "2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients." [] synonym: "famciclovir" RELATED INN [ChemIDplus:] synonym: "2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine" RELATED [ChEBI:] synonym: "2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate" RELATED [ChemIDplus:] synonym: "famciclovirum" RELATED INN [ChemIDplus:] synonym: "FCV" RELATED [DrugBank:] synonym: "acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester" RELATED [ChEMBL:] synonym: "BRL-42810" RELATED [ChEMBL:] synonym: "FAMCICLOVIR" EXACT [ChEMBL:] synonym: "C14H19N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=GGXKWVWZWMLJEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:104227-87-4 "CAS Registry Number" xref: KEGG DRUG:D00317 "KEGG DRUG" xref: ChemIDplus:104227-87-4 "CAS Registry Number" xref: DrugBank:DB00426 "DrugBank" xref: Patent:US5246937 "Patent" xref: Wikipedia:Famciclovir "Wikipedia" xref: Reaxys:4208403 "Reaxys Registry Number" xref: ChEMBL:2754699 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:9719596 "PubMed citation" is_a: CHEBI:20702 relationship: has_role CHEBI:50266 is_a: CHEBI:47622 relationship: has_role CHEBI:36044 [Term] id: CHEBI:60812 name: gentobiose octaacetate def: "An acetate ester formed by total acetylation of gentobiose." [] synonym: "gentobiose peracetate" RELATED [ChEBI:] synonym: "amygdalose octaacetate" RELATED [ChEBI:] synonym: "1,2,3,4-tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "octa-O-acetylgentiobiose" RELATED [ChEBI:] synonym: "C28H38O19" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTLGGDVHFXGLI-UPIDMYHSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5234149 "Reaxys Registry Number" xref: CiteXplore:7691963 "PubMed citation" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:60806 [Term] id: CHEBI:61316 name: (3Z)-hex-3-en-1-yl acetate def: "An acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol." [] synonym: "(Z)-3-hexenol acetate" RELATED [NIST Chemistry WebBook:] synonym: "(3Z)-hex-3-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3Z-hexenyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "cis-3-hexen-1-yl acetate" RELATED [ChemIDplus:] synonym: "(Z)-3-hexenyl acetate" RELATED [ChemIDplus:] synonym: "cis-3-hexenyl ethanoate" RELATED [ChemIDplus:] synonym: "(Z)-3-hexen-1-yl acetate" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-hex-3-enyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "cis-3-hexenyl acetate" RELATED [ChemIDplus:] synonym: "(3Z)-hex-3-en-1-yl acetate" EXACT [UniProt:] synonym: "C8H14O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3681-71-8 "CAS Registry Number" xref: ChemIDplus:3681-71-8 "CAS Registry Number" xref: CiteXplore:10099363 "PubMed citation" xref: SUBMITTER:17163881 "PubMed citation" xref: Reaxys:1721854 "Reaxys Registry Number" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:28857 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:17763 name: 4-methylumbelliferyl acetate alt_id: CHEBI:20453 alt_id: CHEBI:110551 alt_id: CHEBI:12031 alt_id: CHEBI:1906 def: "An acetate ester consiting of umbelliferone carrying a 7-O-acetyl group." [] synonym: "4-methyl-7-acetyloxy coumarin" RELATED [ChEBI:] synonym: "7-(Acetyloxy)-4-methyl-2-benzopyrone" RELATED [ChemIDplus:] synonym: "7-acetoxy-4-methylchromen-2-one" RELATED [ChEBI:] synonym: "7-Acetoxy-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "7-(acetyloxy)-4-methyl-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "4-methyl-2-oxo-2H-chromen-7-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Methylumbelliferyl acetate" RELATED [ChemIDplus:] synonym: "4-Methylumbelliferyl acetate" EXACT [KEGG COMPOUND:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:189667 "Reaxys Registry Number" xref: ChemIDplus:2747-05-9 "CAS Registry Number" xref: KEGG COMPOUND:2747-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C03837 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27510 is_a: CHEBI:47622 [Term] id: CHEBI:47905 name: coniferyl acetate def: "An acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid." [] synonym: "coniferyl acetate" EXACT [UniProt:] synonym: "coniferyl-9-O-acetate" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\COC(C)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLZFUNZRKIQHOL-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE3211773 "Patent" xref: MetaCyc:CPD-9875 "MetaCyc" xref: CiteXplore:17912370 "PubMed citation" xref: CiteXplore:16782809 "PubMed citation" xref: Beilstein:5433401 "Beilstein Registry Number" xref: Reaxys:5433401 "Reaxys Registry Number" xref: CiteXplore:19222805 "PubMed citation" xref: CiteXplore:18208524 "PubMed citation" xref: CiteXplore:18987218 "PubMed citation" xref: CiteXplore:17241449 "PubMed citation" relationship: has_functional_parent CHEBI:17745 is_a: CHEBI:47622 is_a: CHEBI:64292 is_a: CHEBI:33853 [Term] id: CHEBI:9416 name: (+)-taxifolin 3-O-acetate def: "An acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid." [] synonym: "3-O-acetyltaxifolin" RELATED [ChEBI:] synonym: "(2R,3R)-dihydroquercetin 3-acetate" RELATED [ChEBI:] synonym: "dihydroquercetin 3-acetate" RELATED [ChEBI:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-acetoxyeriodictyol" RELATED [ChEBI:] synonym: "Taxifolin 3-O-acetate" RELATED [KEGG COMPOUND:] synonym: "(2R,3R)-taxifolin-3-acetate" RELATED [ChEBI:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPWRSXJQDKRXOR-SJORKVTESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:78834-97-6 "CAS Registry Number" xref: Reaxys:4209835 "Reaxys Registry Number" xref: KEGG COMPOUND:C09967 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17948 is_a: CHEBI:47622 is_a: CHEBI:27741 is_a: CHEBI:38747 [Term] id: CHEBI:5542 name: grayanotoxin I def: "A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups." [] synonym: "Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate" RELATED [ChemIDplus:] synonym: "(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate" RELATED [ChemIDplus:] synonym: "(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylandromedol" RELATED [ChemIDplus:] synonym: "rhodotoxin" RELATED [ChemIDplus:] synonym: "grayanotoxane-3,5,6,10,14,16-hexol 14-acetate" RELATED [ChemIDplus:] synonym: "andromedotoxin" RELATED [ChemIDplus:] synonym: "asebotoxin" RELATED [ChemIDplus:] synonym: "Grayanotoxin I" EXACT [KEGG COMPOUND:] synonym: "C22H36O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXCYBYJXCJWMRY-VGBBEZPXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4720-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C09103 "KEGG COMPOUND" xref: KEGG COMPOUND:4720-09-6 "CAS Registry Number" xref: CiteXplore:4293525 "PubMed citation" xref: Reaxys:2065643 "Reaxys Registry Number" xref: Beilstein:2065643 "Beilstein Registry Number" xref: CiteXplore:8481104 "PubMed citation" relationship: has_parent_hydride CHEBI:36614 is_a: CHEBI:52557 is_a: CHEBI:37205 is_a: CHEBI:26878 is_a: CHEBI:35681 is_a: CHEBI:47622 relationship: has_role CHEBI:38231 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:51372 [Term] id: CHEBI:2414 name: 14-O-acetylbrowniine def: "An acetate ester obtained by acetylation of the O-14 position of browniine." [] synonym: "Browniine 14-acetate" RELATED [ChemIDplus:] synonym: "Acetylbrowniine" RELATED [KEGG COMPOUND:] synonym: "20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "14-Acetylbrowniine" RELATED [ChemIDplus:] synonym: "Browniine 14-O-acetate" RELATED [ChemIDplus:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQMFTYVYHRJVMQ-VEUWJJFUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18044843 "PubMed citation" xref: Reaxys:7839442 "Reaxys Registry Number" xref: KEGG COMPOUND:C08654 "KEGG COMPOUND" xref: ChemIDplus:65601-04-9 "CAS Registry Number" xref: Reaxys:6079038 "Reaxys Registry Number" xref: KEGG COMPOUND:65601-04-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:3187 is_a: CHEBI:47622 [Term] id: CHEBI:38592 name: acequinocyl def: "An acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively." [] synonym: "acequinocyl" EXACT [ChemIDplus:] synonym: "2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate" RELATED [ChemIDplus:] synonym: "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRXWCAVUNHOGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2016033 "Reaxys Registry Number" xref: Patent:US6342499 "Patent" xref: Beilstein:2016033 "Beilstein Registry Number" xref: KEGG COMPOUND:C18535 "KEGG COMPOUND" xref: CiteXplore:11975169 "PubMed citation" xref: ChEMBL:1309924 "ChEMBL COMPOUND" xref: ChemIDplus:57960-19-7 "CAS Registry Number" xref: Patent:US4082848 "Patent" xref: Patent:NL7505470 "Patent" relationship: has_role CHEBI:38499 relationship: has_functional_parent CHEBI:27418 relationship: has_role CHEBI:22153 is_a: CHEBI:25481 is_a: CHEBI:47622 [Term] id: CHEBI:52289 name: wortmannin def: "A delta-lactone that has formula C23H24O8." [] synonym: "(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Wartmannin" RELATED [ChemIDplus:] synonym: "C23H24O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3C(=O)O[C@H](COC)[C@@]1(C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19545-26-7 "CAS Registry Number" xref: Beilstein:67676 "Beilstein Registry Number" xref: KEGG COMPOUND:C15181 "KEGG COMPOUND" is_a: CHEBI:38164 relationship: has_role CHEBI:50914 is_a: CHEBI:18946 is_a: CHEBI:47622 [Term] id: CHEBI:63664 name: taxusin def: "A taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood." [] synonym: "taxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate" RELATED [SUBMITTER:] synonym: "(+)-taxusin" RELATED [ChEBI:] synonym: "taxusin" EXACT [UniProt:] synonym: "(5alpha,9alpha,10beta,13alpha)-taxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKJSIVQEPKBFTJ-HUWILPJBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3115696 "Reaxys Registry Number" xref: SUBMITTER:15157877 "PubMed citation" xref: ChEMBL:394201 "ChEMBL COMPOUND" xref: ChemIDplus:19605-80-2 "CAS Registry Number" is_a: CHEBI:50367 is_a: CHEBI:47622 relationship: has_role CHEBI:26619 is_a: CHEBI:38032 [Term] id: CHEBI:63665 name: 7beta-hydroxytaxusin def: "A taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group." [] synonym: "(5alpha,7beta,9alpha,10beta,13alpha)-7-hydroxytaxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-hydroxytaxusin" EXACT [UniProt:] synonym: "C28H40O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNURLWAZNDLNMK-CNZAUHOSSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15157877 "PubMed citation" is_a: CHEBI:50367 is_a: CHEBI:38032 is_a: CHEBI:47622 relationship: has_role CHEBI:26619 is_a: CHEBI:35681 [Term] id: CHEBI:27750 name: ethyl acetate alt_id: CHEBI:42244 alt_id: CHEBI:23989 alt_id: CHEBI:2389 def: "The ethyl ester of acetic acid." [] synonym: "Essigsaeureethylester" RELATED [ChEBI:] synonym: "Ethylazetat" RELATED [ChEBI:] synonym: "EtOAc" RELATED [ChEBI:] synonym: "acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "1-acetoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "ethyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "vinegar naphtha" RELATED [UM-BBD:] synonym: "acetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "Ethylacetat" RELATED [ChEBI:] synonym: "AcOEt" RELATED [ChEBI:] synonym: "Essigester" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethane" RELATED [ChemIDplus:] synonym: "ethyl acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "CH3-CO-O-CH3" RELATED [IUPAC:] synonym: "acetic acid ethyl ester" RELATED [ChemIDplus:] synonym: "ETHYL ACETATE" EXACT [PDBeChem:] synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl acetate" EXACT [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Ethyl_acetate "Wikipedia" xref: CiteXplore:11684179 "PubMed citation" xref: Gmelin:26306 "Gmelin Registry Number" xref: NIST Chemistry WebBook:141-78-6 "CAS Registry Number" xref: Reaxys:506104 "Reaxys Registry Number" xref: ChEMBL:113351 "ChEMBL COMPOUND" xref: Beilstein:506104 "Beilstein Registry Number" xref: CiteXplore:21797203 "PubMed citation" xref: PDBeChem:EEE "PDBeChem" xref: ChemIDplus:141-78-6 "CAS Registry Number" xref: UM-BBD:c0036 "UM-BBD compID" xref: KEGG COMPOUND:C00849 "KEGG COMPOUND" xref: KEGG COMPOUND:141-78-6 "CAS Registry Number" is_a: CHEBI:47622 relationship: has_role CHEBI:48358 relationship: has_functional_parent CHEBI:15366 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:37674 name: 17-O-acetylajmaline def: "An acetate ester that has formula C22H28N2O3." [] synonym: "21alpha-hydroxyajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRISWFJLVRCABV-HUXZXPIYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:28462 is_a: CHEBI:47622 relationship: is_conjugate_base_of CHEBI:58679 [Term] id: CHEBI:16791 name: vinorine alt_id: CHEBI:15310 alt_id: CHEBI:9989 def: "An acetate ester that has formula C21H22N2O2." [] synonym: "22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinorine" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDVMRAEPFQOSD-WEOXKLFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11807 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28462 is_a: CHEBI:47622 [Term] id: CHEBI:16408 name: vomilenine alt_id: CHEBI:27312 alt_id: CHEBI:10021 alt_id: CHEBI:15317 def: "An indole alkaloid that is vinorine bearing a hydroxy substituent at position 21." [] synonym: "21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vomilenine" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BERYBAUEDCRDKM-FDHUPVAHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6985044 "Reaxys Registry Number" xref: Reaxys:9588723 "Reaxys Registry Number" xref: CiteXplore:18205139 "PubMed citation" xref: Patent:US2007212745 "Patent" xref: CiteXplore:11937349 "PubMed citation" xref: CiteXplore:10234858 "PubMed citation" xref: Reaxys:53093 "Reaxys Registry Number" xref: KEGG COMPOUND:6880-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C01761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16791 is_a: CHEBI:38958 [Term] id: CHEBI:17372 name: 1,2-dihydrovomilenine alt_id: CHEBI:503 alt_id: CHEBI:11155 def: "An indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine." [] synonym: "21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-beta-(R)-1,2-Dihydrovomilenine" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRMGJVPVCAJMDJ-OEJJZAABSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10721827 "Reaxys Registry Number" xref: CiteXplore:11937349 "PubMed citation" xref: KEGG COMPOUND:C11808 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16408 is_a: CHEBI:38958 [Term] id: CHEBI:17400 name: raucaffricine alt_id: CHEBI:15016 alt_id: CHEBI:26522 alt_id: CHEBI:8780 def: "A beta-D-glucoside that has formula C27H32N2O8." [] synonym: "(16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Raucaffricine" EXACT [KEGG COMPOUND:] synonym: "C27H32N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPGOJPRNTSHP-ICYIRATMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:31282-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C02074 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16408 is_a: CHEBI:22798 [Term] id: CHEBI:38576 name: triazamate def: "An aryl sulfide that has formula C13H22N4O3S." [] synonym: "ethyl {[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Triazuron" RELATED [ChemIDplus:] synonym: "C13H22N4O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NKNFWVNSBIXGLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112143-82-5 "CAS Registry Number" relationship: has_role CHEBI:38462 relationship: has_parent_hydride CHEBI:35550 relationship: has_role CHEBI:38577 is_a: CHEBI:47622 is_a: CHEBI:35683 [Term] id: CHEBI:46916 name: vinyl acetate def: "An acetate ester that has formula C4H6O2." [] synonym: "ethenyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethene" RELATED [ChemIDplus:] synonym: "Vinylazetat" RELATED [ChEBI:] synonym: "acetic acid ethenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "1-acetoxyethylene" RELATED [ChemIDplus:] synonym: "Essigsaeurevinylester" RELATED [ChEBI:] synonym: "vinyl ethanoate" RELATED [ChemIDplus:] synonym: "vinyl acetate" EXACT [ChemIDplus:] synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid vinyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Vinylacetat" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:994207 "ChEMBL COMPOUND" xref: ChemIDplus:108-05-4 "CAS Registry Number" xref: Beilstein:1209327 "Beilstein Registry Number" xref: Beilstein:4290704 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-05-4 "CAS Registry Number" is_a: CHEBI:47622 [Term] id: CHEBI:43923 name: methylenecarbonyl group synonym: "1-oxoethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYLENE CARBONYL GROUP" RELATED [PDBeChem:] synonym: "C2H2O" RELATED FORMULA [ChEBI:] xref: PDBeChem:MCB "PDBeChem" relationship: is_substituent_group_from CHEBI:15366 is_a: CHEBI:24433 [Term] id: CHEBI:48076 name: acetyloxy group synonym: "CH3-CO-O-" RELATED [IUPAC:] synonym: "AcO-" RELATED [ChEBI:] synonym: "acetoxy" RELATED [IUPAC:] synonym: "acetyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15366 is_a: CHEBI:24433 [Term] id: CHEBI:46371 name: uracil-6-ylacetic acid def: "A monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position." [] synonym: "1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidineacetic acid" RELATED [ChemIDplus:] synonym: "6-Carboxymethyluracil" RELATED [ChemIDplus:] synonym: "(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQAUNZZEYKWTHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20004571 "PubMed citation" xref: ChemIDplus:4628-39-1 "CAS Registry Number" xref: PDBeChem:UAA "PDBeChem" xref: CiteXplore:10513989 "PubMed citation" xref: Reaxys:150683 "Reaxys Registry Number" xref: ChEMBL:691624 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17568 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 [Term] id: CHEBI:41383 name: [(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:55370 [Term] id: CHEBI:41608 name: \{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl\}acetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:55370 [Term] id: CHEBI:41707 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:24780 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:55370 [Term] id: CHEBI:46520 name: (2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)(4-fluorophenyl)acetic acid is_a: CHEBI:38418 is_a: CHEBI:24129 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:46609 name: (4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl\}-3,4-dihydrophthalazin-1-yl)acetic acid is_a: CHEBI:38768 is_a: CHEBI:37947 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:952 name: (2,6-dihydroxyphenyl)acetic acid def: "A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions." [] synonym: "(2,6-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c(O)cccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CROCAQYJJNCZQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6891610 "Reaxys Registry Number" xref: KEGG COMPOUND:C06207 "KEGG COMPOUND" xref: Beilstein:6891610 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:28440 is_a: CHEBI:61409 [Term] id: CHEBI:4876 name: ethacrynic acid def: "An aromatic ether that has formula C13H12Cl2O4." [] synonym: "acidum etacrynicum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Crinuryl" RELATED BRAND_NAME [DrugBank:] synonym: "Edecrina" RELATED BRAND_NAME [DrugBank:] synonym: "Endecril" RELATED BRAND_NAME [DrugBank:] synonym: "Methylenebutyrylphenoxyacetic acid" RELATED [DrugBank:] synonym: "Hidromedin" RELATED BRAND_NAME [DrugBank:] synonym: "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid" RELATED [ChemIDplus:] synonym: "Edecril" RELATED BRAND_NAME [DrugBank:] synonym: "etacrynic acid" RELATED INN [KEGG DRUG:] synonym: "Uregit" RELATED BRAND_NAME [DrugBank:] synonym: "acide etacrynique" RELATED INN [ChemIDplus:] synonym: "acido etacrinico" RELATED INN [ChemIDplus:] synonym: "Reomax" RELATED BRAND_NAME [DrugBank:] synonym: "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Otacril" RELATED BRAND_NAME [DrugBank:] synonym: "Taladren" RELATED BRAND_NAME [DrugBank:] synonym: "Etacrinic acid" RELATED [DrugBank:] synonym: "Ethacrynate" RELATED [DrugBank:] synonym: "Hydromedin" RELATED BRAND_NAME [DrugBank:] synonym: "Mingit" RELATED BRAND_NAME [DrugBank:] synonym: "C13H12Cl2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:102654 "ChEMBL COMPOUND" xref: DrugBank:DB00903 "DrugBank" xref: ChemIDplus:58-54-8 "CAS Registry Number" xref: KEGG DRUG:58-54-8 "CAS Registry Number" xref: Wikipedia:Ethacrynic_Acid "Wikipedia" xref: KEGG DRUG:D00313 "KEGG DRUG" xref: Beilstein:1915060 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:35618 is_a: CHEBI:36683 relationship: has_role CHEBI:50184 relationship: has_role CHEBI:35498 [Term] id: CHEBI:45807 name: 2-thienylacetic acid alt_id: CHEBI:9540 alt_id: CHEBI:45803 def: "A thiophene compound having a carboxymethylene group at the 2-position." [] synonym: "2-thiopheneacetic acid" RELATED [ChEBI:] synonym: "thiophene-2-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-(thiophen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thienylacetic acid" EXACT [KEGG COMPOUND:] synonym: "2-Thiopheneacetic acid" RELATED [KEGG COMPOUND:] synonym: "THIOPHENEACETIC ACID" RELATED [PDBeChem:] synonym: "C6H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SMJRBWINMFUUDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:C02595 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1918-77-0 "CAS Registry Number" xref: Gmelin:101935 "Gmelin Registry Number" xref: KEGG COMPOUND:1918-77-0 "CAS Registry Number" xref: Beilstein:114551 "Beilstein Registry Number" xref: ChemIDplus:1918-77-0 "CAS Registry Number" xref: PDBeChem:SPA "PDBeChem" is_a: CHEBI:26961 relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:32403 [Term] id: CHEBI:51889 name: cyanoacetic acid def: "A monocarboxylic acid that consists of acetic acid bearing a cyano substituent." [] synonym: "cyanoethanoic acid" RELATED [ChEBI:] synonym: "Malonic acid mononitrile" RELATED [ChemIDplus:] synonym: "Acide cyanacetique" RELATED [ChemIDplus:] synonym: "Cyanessigsaeure" RELATED [ChemIDplus:] synonym: "Malonic mononitrile" RELATED [ChemIDplus:] synonym: "cyanoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21247203 "PubMed citation" xref: Beilstein:506325 "Beilstein Registry Number" xref: NIST Chemistry WebBook:372-09-8 "CAS Registry Number" xref: ChemIDplus:372-09-8 "CAS Registry Number" xref: Reaxys:506325 "Reaxys Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:59660 name: [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid def: "A sulindac-based non-steroidal anti-inflammatory drug." [] synonym: "[(1Z)-5-fluoro-1-(4-isopropylbenzylidene)-2-methyl-1H-inden-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "K-80003" RELATED [ChEBI:] synonym: "C22H21FO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)\\C=C1\\C(C)=C(CC(O)=O)c2cc(F)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=QCXBVGNDRYQVJO-GRSHGNNSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20541701 "PubMed citation" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 relationship: has_role CHEBI:35475 [Term] id: CHEBI:31483 name: diflorasone diacetate def: "The 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders." [] synonym: "(6alpha,11beta,16beta)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate" RELATED [ChEBI:] synonym: "diflorasone 17,21-diacetate" RELATED [ChEBI:] synonym: "6alpha,9-difluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-diacetate" RELATED [ChemIDplus:] synonym: "diflorasone di(acetate)" RELATED [ChemIDplus:] synonym: "C26H32F2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOBLHFUVNSFZPJ-JOYXJVLSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2308731 "Patent" xref: Beilstein:8175887 "Beilstein Registry Number" xref: ChEMBL:774496 "ChEMBL COMPOUND" xref: KEGG DRUG:D01327 "KEGG DRUG" xref: ChemIDplus:33564-31-7 "CAS Registry Number" xref: Patent:US3980778 "Patent" xref: KEGG DRUG:33564-31-7 "CAS Registry Number" xref: DrugBank:DB00223 "DrugBank" is_a: CHEBI:35346 is_a: CHEBI:47909 is_a: CHEBI:37143 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:59683 relationship: has_functional_parent CHEBI:59750 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36885 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:50830 [Term] id: CHEBI:60702 name: (2,2,2-trifluoroethoxy)acetic acid def: "An organofluorine compound consisting of acetic acid carrying a 2-(2,2,2-trifluoroethoxy) substituent." [] synonym: "(2,2,2-trifluoroethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,2,2-trifluoroethoxy)ethanoic acid" RELATED [ChEBI:] synonym: "(2,2,2-Trifluorethoxy)essigsaeure" RELATED [ChEBI:] synonym: "C4H5F3O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COCC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICSOIMDWVVEKBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB873244 "Patent" xref: Reaxys:1858842 "Reaxys Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:28139 name: bis(4-chlorophenyl)acetic acid alt_id: CHEBI:22891 alt_id: CHEBI:3118 def: "A organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position." [] synonym: "Bis(p-chlorphenyl)essigsaeure" RELATED [ChemIDplus:] synonym: "Bis(p-chlorophenyl)acetic acid" RELATED [ChemIDplus:] synonym: "2,2-Bis(4-chlorophenyl)acetic acid" RELATED [ChemIDplus:] synonym: "Di(p-chlorophenyl)acetic acid" RELATED [ChemIDplus:] synonym: "Dichlorodiphenylacetic acid" RELATED [ChemIDplus:] synonym: "p,p'-DDA" RELATED [ChemIDplus:] synonym: "p,p'-Dichlorodiphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "bis(4-chlorophenyl)acetic acid" EXACT [ChEBI:] synonym: "2,2-Bis(p-chlorophenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "DDA" RELATED [KEGG COMPOUND:] synonym: "C14H10Cl2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIOCIFXUGBYCJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17668921 "PubMed citation" xref: CiteXplore:18754456 "PubMed citation" xref: Reaxys:1913593 "Reaxys Registry Number" xref: CiteXplore:7763292 "PubMed citation" xref: ChEMBL:1320062 "ChEMBL COMPOUND" xref: CiteXplore:15563196 "PubMed citation" xref: NIST Chemistry WebBook:83-05-6 "CAS Registry Number" xref: CiteXplore:17051774 "PubMed citation" xref: CiteXplore:17912692 "PubMed citation" xref: CiteXplore:9175721 "PubMed citation" xref: CiteXplore:12630463 "PubMed citation" xref: KEGG COMPOUND:C06640 "KEGG COMPOUND" xref: KEGG COMPOUND:83-05-6 "CAS Registry Number" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:25384 [Term] id: CHEBI:64444 name: hydroxy(phenyl)2-thienylacetic acid def: "A 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2." [] synonym: "hydroxy(phenyl)2-thienylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-(2-thenyl)phenylacetic acid" RELATED [ChEBI:] synonym: "phenyl(2-thienyl)glycolic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-phenyl-2-(2-thienyl)acetic acid" RELATED [ChEBI:] synonym: "C12H10O3S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)(c1ccccc1)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3S/c13-11(14)12(15,10-7-4-8-16-10)9-5-2-1-3-6-9/h1-8,15H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BIHFCPRVAAVAPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:188636 "Reaxys Registry Number" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:26961 is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:15366 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64899 name: [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid def: "A 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer)." [] synonym: "[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC1=C(O)C[C@@H](CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URJCZGFYOSRITQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-14305 "MetaCyc" xref: CiteXplore:11278926 "PubMed citation" is_a: CHEBI:37125 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:33823 relationship: is_conjugate_acid_of CHEBI:64894 [Term] id: CHEBI:18308 name: acrylic acid alt_id: CHEBI:19766 alt_id: CHEBI:8487 alt_id: CHEBI:40714 alt_id: CHEBI:35853 alt_id: CHEBI:19768 def: "A monocarboxylic acid that has formula C3H4O2." [] synonym: "Propenoic acid" RELATED [ChemIDplus:] synonym: "ethylenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "acroleic acid" RELATED [ChemIDplus:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "Acrylate" RELATED [KEGG COMPOUND:] synonym: "Vinylformic acid" RELATED [KEGG COMPOUND:] synonym: "Acrylic acid" EXACT [KEGG COMPOUND:] synonym: "2-Propenoic acid" RELATED [KEGG COMPOUND:] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ACRYLIC ACID" EXACT [PDBeChem:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030193 "LIPID MAPS instance" xref: Beilstein:635743 "Beilstein Registry Number" xref: ChEMBL:785373 "ChEMBL COMPOUND" xref: Gmelin:1817 "Gmelin Registry Number" xref: ChemIDplus:79-10-7 "CAS Registry Number" xref: NIST Chemistry WebBook:79-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: KEGG COMPOUND:79-10-7 "CAS Registry Number" xref: PDBeChem:AKR "PDBeChem" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:37080 [Term] id: CHEBI:17610 name: 3-nitroacrylic acid alt_id: CHEBI:20144 alt_id: CHEBI:1610 alt_id: CHEBI:11863 def: "A monocarboxylic acid that has formula C3H3NO4." [] synonym: "3-nitroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Nitroacrylate" RELATED [KEGG COMPOUND:] synonym: "C3H3NO4" RELATED FORMULA [ChEBI:] synonym: "C3H3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNRADMGBBUWJK-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:58205 is_a: CHEBI:25384 [Term] id: CHEBI:25219 name: methacrylic acid def: "A monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group." [] synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylacrylic acid" RELATED [ChemIDplus:] synonym: "2-methyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "methacrylic acid" EXACT [ChemIDplus:] synonym: "methylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Methacrylsaeure" RELATED [ChEBI:] synonym: "2-Methylpropensaeure" RELATED [ChEBI:] synonym: "alpha-methacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Methakrylsaeure" RELATED [ChEBI:] synonym: "2-methylenepropionic acid" RELATED [ChemIDplus:] synonym: "2-methylpropenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49631 "Gmelin Registry Number" xref: ChEMBL:785375 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:79-41-4 "CAS Registry Number" xref: Reaxys:1719937 "Reaxys Registry Number" xref: ChemIDplus:1719937 "Beilstein Registry Number" xref: ChemIDplus:79-41-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:25218 is_a: CHEBI:25384 [Term] id: CHEBI:43613 name: (2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is_a: CHEBI:38830 is_a: CHEBI:25477 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:48077 name: acryloyl group synonym: "prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CO-CH=CH2" RELATED [IUPAC:] synonym: "CH2=CH-CO-" RELATED [IUPAC:] synonym: "acryloyl" RELATED [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18308 is_a: CHEBI:24433 [Term] id: CHEBI:59892 name: (Z)-3-aminoperacrylic acid def: "The peracid of (Z)-3-aminoperacrylic acid where the acidic -OH group has been replaced by an -OOH group." [] synonym: "peroxyaminoacrylate" RELATED [ChEBI:] synonym: "(2Z)-3-aminoprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "N\\C=C/C(=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=WQKGFGLGYOHJOG-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52094 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:59893 name: (Z)-3-aminoacrylic acid def: "A monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry." [] synonym: "3-aminoacrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoacrylic acid" RELATED [ChEBI:] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] synonym: "N\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=YTLYLLTVENPWFT-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:59894 [Term] id: CHEBI:32815 name: enol-phenylpyruvic acid alt_id: CHEBI:10548 alt_id: CHEBI:23914 alt_id: CHEBI:23915 def: "A 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position." [] synonym: "2-hydroxy-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "enol-alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:] synonym: "enol-Phenylpyruvic acid" EXACT [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(O)=Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEDGUGJNLNLJSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2413207 "Reaxys Registry Number" xref: Beilstein:2413207 "Beilstein Registry Number" xref: KEGG COMPOUND:C02763 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16815 relationship: has_functional_parent CHEBI:18308 is_a: CHEBI:49302 [Term] id: CHEBI:27683 name: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid alt_id: CHEBI:19599 alt_id: CHEBI:1118 def: "A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group." [] synonym: "2-hydroxy-3-(4-hydroxyphenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-(4-hydroxyphenyl)propenoic acid" RELATED [ChEBI:] synonym: "4,alpha-dihydroxycinnamic acid" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(\\O)=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=GQYBCIHRWMPOOF-YVMONPNESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2363632 "Reaxys Registry Number" xref: Beilstein:2363632 "Beilstein Registry Number" xref: KEGG COMPOUND:C05350 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 is_a: CHEBI:33853 is_a: CHEBI:49302 [Term] id: CHEBI:35868 name: hydroxy monocarboxylic acid synonym: "hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "hydroxy acid" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:24669 [Term] id: CHEBI:49302 name: 2-hydroxy monocarboxylic acid alt_id: CHEBI:19626 alt_id: CHEBI:35967 synonym: "2-hydroxy acid" RELATED [ChEBI:] synonym: "2-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:50392 name: atrolactic acid def: "A 2-hydroxy monocarboxylic acid that has formula C9H10O3." [] synonym: "2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenyllactic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylmandelic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxy-2-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NWCHELUCVWSRRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:515-30-0 "CAS Registry Number" xref: Beilstein:2208528 "Beilstein Registry Number" is_a: CHEBI:49302 [Term] id: CHEBI:40741 name: (S)-atrolactic acid alt_id: CHEBI:32981 alt_id: CHEBI:40733 def: "An atrolactic acid that has formula C9H10O3." [] synonym: "(2S)-2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ATROLACTIC ACID" EXACT [PDBeChem:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWCHELUCVWSRRS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208529 "Beilstein Registry Number" xref: PDBeChem:APG "PDBeChem" is_a: CHEBI:50392 [Term] id: CHEBI:16654 name: (R)-4-dehydropantoic acid alt_id: CHEBI:18670 alt_id: CHEBI:10988 alt_id: CHEBI:329 def: "The 4-dehydro derivative of (R)-pantoic acid." [] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-dehydropantoate" RELATED [ChEBI:] synonym: "(R)-4-dehydropantoic acid" EXACT [UniProt:] synonym: "(R)-4-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)(C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMPYIKTQSOMHA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18697 relationship: is_conjugate_acid_of CHEBI:57849 is_a: CHEBI:49302 [Term] id: CHEBI:17947 name: 3-dehydroquinic acid alt_id: CHEBI:19997 alt_id: CHEBI:1487 def: "A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group." [] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydroquinic acid" RELATED [KEGG COMPOUND:] synonym: "3-Dehydroquinic acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32364 relationship: has_functional_parent CHEBI:17521 is_a: CHEBI:35970 is_a: CHEBI:49302 is_a: CHEBI:35950 is_a: CHEBI:37125 [Term] id: CHEBI:4743 name: ecgonine def: "A tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine." [] synonym: "Ecgonine" EXACT [KEGG COMPOUND:] synonym: "(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[1R*-(Exo,exo)]-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Ecgonine" RELATED [ChemIDplus:] synonym: "1-Ecgonine" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-2beta-tropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H15NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHMBVCPLDPDESM-FKSUSPILSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:481-37-8 "CAS Registry Number" xref: CiteXplore:20077067 "PubMed citation" xref: Reaxys:83293 "Reaxys Registry Number" xref: KEGG COMPOUND:C10858 "KEGG COMPOUND" xref: NIST Chemistry WebBook:481-37-8 "CAS Registry Number" xref: DrugBank:DB01525 "DrugBank" xref: Wikipedia:Ecgonine "Wikipedia" xref: CiteXplore:11469854 "PubMed citation" xref: CiteXplore:22018173 "PubMed citation" is_a: CHEBI:37332 is_a: CHEBI:49302 relationship: has_role CHEBI:25212 [Term] id: CHEBI:31529 name: ecgonine methyl ester def: "The O-debenzoyl analogue of cocaine." [] synonym: "methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl ecgonine" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQNNBXHAYSQRY-UYXSQOIJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20077067 "PubMed citation" xref: NIST Chemistry WebBook:7143-09-1 "CAS Registry Number" xref: DrugBank:DB04688 "DrugBank" xref: ChEMBL:794822 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12448 "KEGG COMPOUND" xref: ChemIDplus:7143-09-1 "CAS Registry Number" xref: Reaxys:83529 "Reaxys Registry Number" xref: CiteXplore:20052577 "PubMed citation" xref: CiteXplore:21046786 "PubMed citation" xref: CiteXplore:11469854 "PubMed citation" xref: CiteXplore:22018173 "PubMed citation" xref: CiteXplore:21885621 "PubMed citation" xref: Beilstein:83529 "Beilstein Registry Number" is_a: CHEBI:37332 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35480 relationship: is_conjugate_base_of CHEBI:59908 relationship: has_functional_parent CHEBI:4743 relationship: has_role CHEBI:25212 [Term] id: CHEBI:273574 name: O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester alt_id: CHEBI:45902 def: "The O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester." [] synonym: "methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22NO5P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJTKWTJTOSZMKO-PMOUVXMZSA-N" RELATED InChIKey [ChEBI:] xref: PDB:2AJX "PDB" xref: Beilstein:7443069 "Beilstein Registry Number" xref: CiteXplore:16472740 "PubMed citation" is_a: CHEBI:37332 relationship: has_functional_parent CHEBI:31529 relationship: has_role CHEBI:53000 [Term] id: CHEBI:20530 name: 5-(carboxyhydroxymethyl)uridine def: "Uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5." [] synonym: "chm(5)u" RELATED [ChEBI:] synonym: "5-[carboxy(hydroxy)methyl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)C(O)=O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O9/c14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t4-,5?,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVGCZRPOXXYZKH-QADQDURISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14099670 "Reaxys Registry Number" is_a: CHEBI:27242 is_a: CHEBI:49302 [Term] id: CHEBI:39414 name: benzilic acid def: "A 2-hydroxy monocarboxylic acid that has formula C14H12O3." [] synonym: "alpha,alpha-diphenylglycolic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylmandelic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxy-2,2-diphenylacetic acid" RELATED [ChemIDplus:] synonym: "alpha,alpha-diphenyl-alpha-hydroxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxy(diphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide diphenylhydroxyacetique" RELATED [ChemIDplus:] synonym: "diphenylglycolic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-2,2-diphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxy-alpha-phenylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Benzilsaeure" RELATED [ChEBI:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKXSKSHDVLQNKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:521402 "Beilstein Registry Number" xref: ChEMBL:675621 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:76-93-7 "CAS Registry Number" xref: Gmelin:281752 "Gmelin Registry Number" xref: ChemIDplus:76-93-7 "CAS Registry Number" is_a: CHEBI:49302 [Term] id: CHEBI:17375 name: (2S)-2-hydroxy monocarboxylic acid alt_id: CHEBI:18737 alt_id: CHEBI:378 alt_id: CHEBI:11031 synonym: "(2S)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "(S)-2-Hydroxyalkanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxycarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxy acid" RELATED [UniProt:] synonym: "C2H3O3R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02613 "KEGG COMPOUND" is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:58123 [Term] id: CHEBI:60631 name: (S)-2-hydroxy-3-methylbutyric acid def: "The S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis." [] synonym: "2-Oxyisovalerate" RELATED [SUBMITTER:] synonym: "(S)-(+)-2-hydroxy-3-methylbutyric acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-methyl-(S)-(+)-butyric acid" RELATED [ChEBI:] synonym: "(S)-(+)-2-hydroxy-3-methylbutanoic acid" RELATED [ChEBI:] synonym: "A-hydroxyisovaleric acid" RELATED [SUBMITTER:] synonym: "2-Hydroxyisovalerate" RELATED [SUBMITTER:] synonym: "L-(+)-2-hydroxyisovaleric acid" RELATED [ChEBI:] synonym: "L-(+)-alpha-hydroxyisovaleric acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721140 "Reaxys Registry Number" is_a: CHEBI:17375 relationship: is_conjugate_acid_of CHEBI:744019 relationship: has_role CHEBI:60646 [Term] id: CHEBI:17893 name: (2R)-2-hydroxy monocarboxylic acid alt_id: CHEBI:10973 alt_id: CHEBI:309 alt_id: CHEBI:18649 def: "A 2-hydroxy monocarboxylic acid having (2R)-configuration." [] synonym: "(2R)-Hydroxy-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "(R)-2-hydroxyacid" RELATED [UniProt:] synonym: "(R)-2-Hydroxyacid" RELATED [KEGG COMPOUND:] synonym: "C2H3O3R" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02489 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58314 is_a: CHEBI:49302 [Term] id: CHEBI:35969 name: 3-hydroxy monocarboxylic acid synonym: "3-hydroxy acid" RELATED [ChEBI:] synonym: "3-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "C3H5O3R" RELATED FORMULA [ChEBI:] synonym: "OC([*])CC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:37035 name: 3-hydroxyhexanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C6H12O3." [] synonym: "3-Hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "C6H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10191-24-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01050012 "LIPID MAPS instance" xref: Beilstein:1721818 "Beilstein Registry Number" is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:20070 [Term] id: CHEBI:37049 name: (S)-3-hydroxyhexanoic acid def: "A 3-hydroxyhexanoic acid that has formula C6H12O3." [] synonym: "(3S)-3-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:172180 "Beilstein Registry Number" is_a: CHEBI:37035 [Term] id: CHEBI:38871 name: 3-hydroxybut-2-enoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C4H6O3." [] synonym: "3-hydroxybut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVPCGXUWUBHZBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4653987 "Beilstein Registry Number" is_a: CHEBI:35969 [Term] id: CHEBI:38868 name: isopropyl 3-hydroxybut-2-enoate def: "A carboxylic ester that has formula C7H12O3." [] synonym: "propan-2-yl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)OC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNFAKZVVPSSMDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6122750 "Beilstein Registry Number" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17824 relationship: has_functional_parent CHEBI:38871 [Term] id: CHEBI:35970 name: 4-hydroxy monocarboxylic acid synonym: "4-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:16817 name: trans-4-hydroxycyclohexanecarboxylic acid alt_id: CHEBI:12865 alt_id: CHEBI:27062 alt_id: CHEBI:10715 def: "A 4-hydroxy monocarboxylic acid that has formula C7H12O3." [] synonym: "trans-4-hydroxycyclohexanecarboxylic acid" EXACT [ChEBI:] synonym: "trans-4-hydroxycyclohexanecarboxylate" RELATED [ChEBI:] synonym: "trans-4-Hydroxycyclohexanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFRWBBJISAZNK-IZLXSQMJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04404 "KEGG COMPOUND" is_a: CHEBI:35970 relationship: has_functional_parent CHEBI:36096 relationship: is_conjugate_acid_of CHEBI:57906 [Term] id: CHEBI:15567 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid alt_id: CHEBI:18518 alt_id: CHEBI:10832 alt_id: CHEBI:167 def: "A 4-hydroxy monocarboxylic acid that has formula C7H10O4." [] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT [UniProt:] synonym: "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYPXGAVDTZXOLE-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04670 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 relationship: is_conjugate_acid_of CHEBI:57414 is_a: CHEBI:35970 is_a: CHEBI:47881 [Term] id: CHEBI:35971 name: 6-hydroxy monocarboxylic acid synonym: "6-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:23757 name: dihydrophaseic acid def: "A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring." [] synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIVFQYWMMJWUCD-VSTJRZLJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6770423 "Reaxys Registry Number" xref: Beilstein:6770423 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 is_a: CHEBI:35971 is_a: CHEBI:37406 is_a: CHEBI:26878 is_a: CHEBI:35681 [Term] id: CHEBI:23926 name: epi-dihydrophaseic acid def: "A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring." [] synonym: "(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIVFQYWMMJWUCD-FJBUYRLMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6770422 "Reaxys Registry Number" xref: Beilstein:6770422 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 is_a: CHEBI:37406 is_a: CHEBI:26878 is_a: CHEBI:35681 is_a: CHEBI:35971 [Term] id: CHEBI:35972 name: dihydroxy monocarboxylic acid synonym: "dihydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:16577 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:1707 alt_id: CHEBI:11902 alt_id: CHEBI:20232 def: "A dihydroxy monocarboxylic acid that has formula C27H46O4." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanic acid" RELATED [ChEBI:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoic acid" RELATED [UniProt:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-HKFUITGCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030066 "LIPID MAPS instance" xref: KEGG COMPOUND:C04554 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35972 is_a: CHEBI:36843 is_a: CHEBI:36835 [Term] id: CHEBI:48467 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O4." [] synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-RXDNHGQQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5384169 "Beilstein Registry Number" is_a: CHEBI:16577 relationship: is_conjugate_acid_of CHEBI:58750 [Term] id: CHEBI:38562 name: fluvastatin def: "A dihydroxy monocarboxylic acid that has formula C24H26FNO4." [] synonym: "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEBI:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8652190 "Beilstein Registry Number" is_a: CHEBI:24828 is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:5115 [Term] id: CHEBI:38561 name: rel-(3R,5S)-fluvastatin synonym: "(3R,5S,6E)-rel-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "fluvastatin" RELATED [ChemIDplus:] synonym: "rel-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cranoc" RELATED [ChemIDplus:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:93957-54-1 "CAS Registry Number" xref: Beilstein:9168031 "Beilstein Registry Number" is_a: CHEBI:38562 [Term] id: CHEBI:5136 name: (3S,5R)-fluvastatin def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." [] synonym: "Fluvastatin" RELATED [KEGG COMPOUND:] synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(3S,5R)-fluvastatin" RELATED [ChEBI:] synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-JUFISIKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07014 "KEGG COMPOUND" xref: Beilstein:8169391 "Beilstein Registry Number" xref: KEGG COMPOUND:93957-54-1 "CAS Registry Number" xref: ChEMBL:362775 "ChEMBL COMPOUND" relationship: has_role CHEBI:35664 is_a: CHEBI:38561 relationship: is_enantiomer_of CHEBI:38565 [Term] id: CHEBI:38565 name: (3R,5S)-fluvastatin def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." [] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(3R,5S)-fluvastatin" RELATED [ChEBI:] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-MCBHFWOFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8169392 "Beilstein Registry Number" xref: Wikipedia:Fluvastatin "Wikipedia" xref: ChEMBL:240116 "ChEMBL COMPOUND" is_a: CHEBI:38561 relationship: is_enantiomer_of CHEBI:5136 [Term] id: CHEBI:38566 name: rel-(3R,5R)-fluvastatin synonym: "rel-(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38562 [Term] id: CHEBI:38567 name: (3R,5R)-fluvastatin def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." [] synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-FUTHQCHMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9666309 "Beilstein Registry Number" xref: ChEMBL:386536 "ChEMBL COMPOUND" is_a: CHEBI:38566 relationship: is_enantiomer_of CHEBI:38568 [Term] id: CHEBI:38568 name: (3S,5S)-fluvastatin def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." [] synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-VVZAMHAXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9666310 "Beilstein Registry Number" xref: ChEMBL:388445 "ChEMBL COMPOUND" is_a: CHEBI:38566 relationship: is_enantiomer_of CHEBI:38567 [Term] id: CHEBI:14737 name: pantoic acid def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." [] synonym: "Pantoic acid" EXACT [KEGG COMPOUND:] synonym: "Pantoate" RELATED [KEGG COMPOUND:] synonym: "pantoate" RELATED [UniProt:] synonym: "2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:470-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:35972 [Term] id: CHEBI:18697 name: (R)-pantoic acid def: "A pantoic acid that has formula C6H12O4." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1258002 "ChEMBL COMPOUND" xref: Beilstein:1722601 "Beilstein Registry Number" is_a: CHEBI:14737 relationship: is_conjugate_acid_of CHEBI:15980 [Term] id: CHEBI:16719 name: (R)-pantolactone alt_id: CHEBI:18698 alt_id: CHEBI:11007 alt_id: CHEBI:18699 alt_id: CHEBI:351 def: "A butan-4-olide that has formula C6H10O3." [] synonym: "(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "(R)-pantoyl lactone" RELATED [ChEBI:] synonym: "(R)-pantolactone" EXACT [ChEBI:] synonym: "(R)-Pantolactone" EXACT [KEGG COMPOUND:] synonym: "(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone" RELATED [KEGG COMPOUND:] synonym: "(R)-Pantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SERHXTVXHNVDKA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:599-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01012 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18697 is_a: CHEBI:22950 [Term] id: CHEBI:17094 name: 2-dehydropantoic acid alt_id: CHEBI:19545 alt_id: CHEBI:1071 def: "An oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group." [] synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ketopantoic acid" RELATED [ChEBI:] synonym: "2-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2242422 "Reaxys Registry Number" xref: CiteXplore:234966 "PubMed citation" xref: Beilstein:2242422 "Beilstein Registry Number" xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14737 relationship: is_conjugate_acid_of CHEBI:11561 is_a: CHEBI:35871 is_a: CHEBI:35868 [Term] id: CHEBI:18395 name: 2-dehydropantolactone alt_id: CHEBI:11562 alt_id: CHEBI:19546 alt_id: CHEBI:4552 def: "A tetrahydrofurandione that has formula C6H8O3." [] synonym: "4,4-dimethyl-4,5-dihydrofuran-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydro-4,4-dimethyl-2,3-Furandione" RELATED [KEGG COMPOUND:] synonym: "2-Dehydropantolactone" EXACT [KEGG COMPOUND:] synonym: "2-Dehydropantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRTOQFBQOFIFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13031-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C01125 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14737 is_a: CHEBI:47022 [Term] id: CHEBI:3558 name: cerivastatin alt_id: CHEBI:503465 def: "(3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." [] synonym: "Cerivastatin" EXACT [KEGG COMPOUND:] synonym: "cerivastatin acid" RELATED [ChEBI:] synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cerivastatin" RELATED INN [ChemIDplus:] synonym: "(3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEMBL:] synonym: "C26H34FNO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cerivastatin "Wikipedia" xref: Beilstein:8366578 "Beilstein Registry Number" xref: DrugBank:DB00439 "DrugBank" xref: KEGG COMPOUND:C07966 "KEGG COMPOUND" xref: KEGG DRUG:D07661 "KEGG DRUG" xref: KEGG COMPOUND:145599-86-6 "CAS Registry Number" xref: ChemIDplus:145599-86-6 "CAS Registry Number" xref: ChEMBL:18155906 "PubMed citation" xref: ChEMBL:17560788 "PubMed citation" is_a: CHEBI:26421 relationship: has_role CHEBI:35664 relationship: has_role CHEBI:35679 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:406059 [Term] id: CHEBI:61409 name: dihydroxyphenylacetic acid alt_id: CHEBI:23787 def: "A dihydroxy monocarboxylic acid consisting of phenylacetic acid having two phenolic hydroxy substituents." [] synonym: "dihydroxyphenylacetic acids" RELATED [ChEBI:] is_a: CHEBI:35972 [Term] id: CHEBI:36123 name: cyclitol carboxylic acid synonym: "cyclitol carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:35868 is_a: CHEBI:33654 [Term] id: CHEBI:26493 name: quinic acid def: "A cyclitol carboxylic acid." [] is_a: CHEBI:36123 relationship: is_conjugate_acid_of CHEBI:26490 [Term] id: CHEBI:17521 name: (-)-quinic acid alt_id: CHEBI:26492 alt_id: CHEBI:8715 def: "A quinic acid that has formula C7H12O6." [] synonym: "D-Quinic acid" RELATED [ChemIDplus:] synonym: "(-)-Quinic acid" EXACT [IUBMB:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kinic acid" RELATED [KEGG COMPOUND:] synonym: "Quinic acid" RELATED [KEGG COMPOUND:] synonym: "Chinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-95-2 "CAS Registry Number" xref: ChEMBL:603072 "ChEMBL COMPOUND" xref: Beilstein:2212412 "Beilstein Registry Number" xref: KEGG COMPOUND:77-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29751 relationship: is_enantiomer_of CHEBI:36124 is_a: CHEBI:26493 [Term] id: CHEBI:16384 name: trans-5-O-caffeoyl-D-quinic acid alt_id: CHEBI:10717 alt_id: CHEBI:27064 alt_id: CHEBI:12867 alt_id: CHEBI:31333 def: "A cyclitol carboxylic acid that has formula C16H18O9." [] synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [KEGG COMPOUND:] synonym: "Caffeoyl quinic acid" RELATED [KEGG COMPOUND:] synonym: "C16H18O9" RELATED FORMULA [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:521402 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12209 "KEGG COMPOUND" xref: KEGG COMPOUND:202650-88-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17521 relationship: is_conjugate_acid_of CHEBI:57754 is_a: CHEBI:36123 [Term] id: CHEBI:15937 name: trans-5-O-(4-coumaroyl)-D-quinic acid alt_id: CHEBI:32351 alt_id: CHEBI:12866 alt_id: CHEBI:10716 alt_id: CHEBI:27063 def: "The 5-O-(4-coumaroyl) derivative of (-)-quinic acid." [] synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Coumaroyl quinic acid" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-Coumaroyl)-D-quinate" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-coumaroyl)-D-quinate" RELATED [ChEBI:] synonym: "C16H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147161 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 relationship: is_conjugate_acid_of CHEBI:57575 is_a: CHEBI:26493 [Term] id: CHEBI:36124 name: (+)-quinic acid def: "A quinic acid that has formula C7H12O6." [] synonym: "(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-DRMQKGJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2212410 "Beilstein Registry Number" xref: ChEMBL:584257 "ChEMBL COMPOUND" is_a: CHEBI:26493 relationship: is_enantiomer_of CHEBI:17521 [Term] id: CHEBI:521393 name: 3,5-di-O-caffeoyl-muco-quinic acid def: "muco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid." [] synonym: "(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-di-O-caffeoyl-muco-quinic acid" EXACT [ChEMBL:] synonym: "C25H24O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](C[C@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZBCHWVBQOTNZ-JFZVQIRRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:18029179 "PubMed citation" xref: Beilstein:7399519 "Beilstein Registry Number" is_a: CHEBI:36123 [Term] id: CHEBI:18402 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:1698 alt_id: CHEBI:11898 alt_id: CHEBI:11897 alt_id: CHEBI:20219 alt_id: CHEBI:20220 def: "A 12alpha-hydroxy steroid that has formula C27H46O5." [] synonym: "3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-VCVMUKOKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:547-98-8 "CAS Registry Number" xref: Beilstein:5384623 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04722 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35868 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 [Term] id: CHEBI:48043 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3224559 "Beilstein Registry Number" is_a: CHEBI:18402 relationship: is_conjugate_acid_of CHEBI:58734 [Term] id: CHEBI:48044 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." [] synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25S)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-TVOMGIAASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3224558 "Beilstein Registry Number" is_a: CHEBI:18402 [Term] id: CHEBI:20244 name: 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid def: "A hydroxy monocarboxylic acid that has formula C29H48O3." [] synonym: "3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFZKTIHSICSPG-HBQODBAGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35868 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 [Term] id: CHEBI:37125 name: 5-hydroxy monocarboxylic acid synonym: "5-hydroxy monocarboxylic acid" EXACT [ChEBI:] synonym: "5-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "5-hydroxy acid" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:37377 name: 2-hydroxycyclohexanecarboxylic acid def: "A hydroxy monocarboxylic acid that has formula C7H12O3." [] synonym: "2-hydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "OC1CCCCC1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SNKAANHOVFZAMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2573887 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:35868 [Term] id: CHEBI:37379 name: 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid def: "A hydroxy monocarboxylic acid that has formula C10H16O3." [] synonym: "2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C(O)C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MYINPIFJBYJQKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2720185 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:35868 [Term] id: CHEBI:48736 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid def: "A 24-hydroxy steroid that has formula C27H46O5." [] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCVJTZAENNGXTM-OYCVBOJLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030062 "LIPID MAPS instance" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:35868 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:48742 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid def: "A 24-hydroxy steroid that has formula C27H46O6." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24xi-tetrahydroxy-5beta-cholestan-26-oic acid" RELATED [ChEBI:] synonym: "C27H46O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAYYTQMQTAKHRM-QDVPYJSNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5774876 "Reaxys Registry Number" xref: LIPID MAPS:LMST04030067 "LIPID MAPS instance" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35868 relationship: has_role CHEBI:48887 relationship: is_conjugate_acid_of CHEBI:63823 [Term] id: CHEBI:63820 name: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid def: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid with S configuration at C-24." [] synonym: "(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraHCA" RELATED [ChEBI:] synonym: "C27H46O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAYYTQMQTAKHRM-ASDSSCPRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48742 relationship: is_conjugate_acid_of CHEBI:63824 [Term] id: CHEBI:18446 name: (+)-cucurbic acid def: "A hydroxy monocarboxylic acid that has formula C12H20O3." [] synonym: "(3R,6S,7S)-cucurbic acid" RELATED [ChEBI:] synonym: "{(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYSGIJUGUGJIPS-UOMVISFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5477675 "Beilstein Registry Number" xref: KEGG COMPOUND:C08482 "KEGG COMPOUND" xref: KEGG COMPOUND:58240-50-9 "CAS Registry Number" relationship: has_role CHEBI:24937 is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:18292 [Term] id: CHEBI:20719 name: 6-epi-7-isocucurbic acid relationship: has_role CHEBI:24937 is_a: CHEBI:35868 [Term] id: CHEBI:15566 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid alt_id: CHEBI:164 alt_id: CHEBI:10831 alt_id: CHEBI:18516 def: "A hydroxy monocarboxylic acid that has formula C7H12O4." [] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT [UniProt:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTPROPUVXIZJPL-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04687 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 relationship: is_conjugate_acid_of CHEBI:57413 is_a: CHEBI:35868 [Term] id: CHEBI:60872 name: leucodopachrome def: "Indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2." [] synonym: "(S)-2-carboxy-5,6-dihydroxyindoline" RELATED [ChEBI:] synonym: "L-2-carboxy-2,3-dihydro-5,6-dihydroxyindole" RELATED [SUBMITTER:] synonym: "cyclodopa" RELATED [SUBMITTER:] synonym: "(S)-5,6-dihydroxyindoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukodopachrome" RELATED [ChemIDplus:] synonym: "C9H9NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDWYRSDDJVCWPB-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18766-67-1 "CAS Registry Number" xref: Beilstein:480086 "Beilstein Registry Number" xref: SUBMITTER:11987411 "PubMed citation" is_a: CHEBI:24828 is_a: CHEBI:35868 relationship: has_role CHEBI:25212 [Term] id: CHEBI:61024 name: cyclobutyrol def: "A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring." [] synonym: "alpha-(1-hydroxycyclohexyl)butyric acid" RELATED [ChemIDplus:] synonym: "ciclobutirol" RELATED INN [ChemIDplus:] synonym: "2-(1-hydroxycyclohexyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutyrolum" RELATED INN [ChemIDplus:] synonym: "(RS)-2-(1-Hydroxycyclohexyl)buttersaeure" RELATED [ChemIDplus:] synonym: "1-Hydroxy-alpha-ethylcyclohexylacetic acid" RELATED [ChemIDplus:] synonym: "alpha-ethyl-1-hydroxycyclohexaneacetic acid" RELATED [ChemIDplus:] synonym: "1-Cyclohexanol-alpha-butyric acid" RELATED [ChemIDplus:] synonym: "cyclobutyral" RELATED [ChEBI:] synonym: "cyclobutyrol" RELATED INN [ChemIDplus:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C(O)=O)C1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIVFTEMPSCMWDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:512-16-3 "CAS Registry Number" xref: Reaxys:2209058 "Reaxys Registry Number" xref: CiteXplore:509935 "PubMed citation" xref: ChemIDplus:2209058 "Beilstein Registry Number" xref: KEGG DRUG:D07104 "KEGG DRUG" xref: ChEMBL:1178503 "ChEMBL COMPOUND" is_a: CHEBI:35868 relationship: has_role CHEBI:61026 [Term] id: CHEBI:62406 name: 3-hydroxydecanoyl-3-hydroxydecanoic acid def: "A carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid." [] synonym: "3-[(3-hydroxydecanoyl)oxy]decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPAFAWFRTWCSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16535135 "PubMed citation" is_a: CHEBI:35868 is_a: CHEBI:33308 relationship: is_conjugate_acid_of CHEBI:62239 [Term] id: CHEBI:29086 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid alt_id: CHEBI:1512 alt_id: CHEBI:11819 alt_id: CHEBI:20049 def: "A seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer)." [] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT [UniProt:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-JMERFSKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04844 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58607 is_a: CHEBI:33823 is_a: CHEBI:35960 is_a: CHEBI:35868 is_a: CHEBI:52618 is_a: CHEBI:26616 [Term] id: CHEBI:63742 name: (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid def: "A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid that has 1E,2Z geometry." [] synonym: "(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoic acid" RELATED [IUPAC:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)C(\\C)=C\\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-UNXDAHLPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16151114 "PubMed citation" is_a: CHEBI:29086 relationship: is_conjugate_acid_of CHEBI:63690 [Term] id: CHEBI:35871 name: oxo monocarboxylic acid def: "Any monocarboxylic acid having at least one additional oxo functional group." [] synonym: "oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:25754 [Term] id: CHEBI:35910 name: 2-oxo monocarboxylic acid alt_id: CHEBI:13594 alt_id: CHEBI:13195 alt_id: CHEBI:19736 alt_id: CHEBI:11634 alt_id: CHEBI:35909 alt_id: CHEBI:1238 def: "Any monocarboxylic acid having a 2-oxo substituent." [] synonym: "2-oxo monocarboxylic acids" RELATED [ChEBI:] synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo acid" RELATED [UniProt:] synonym: "2-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "C2HO3R" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00161 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35179 is_a: CHEBI:35871 [Term] id: CHEBI:50260 name: 5-methylthio-2-oxopentanoic acid def: "A 2-oxo monocarboxylic acid that has formula C6H10O3S." [] synonym: "5-(methylsulfanyl)-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MPJMAJLPWRBNBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6855826 "Beilstein Registry Number" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:58815 [Term] id: CHEBI:62604 name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid def: "A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group." [] synonym: "4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1380308 "Reaxys Registry Number" relationship: is_conjugate_acid_of CHEBI:35904 is_a: CHEBI:35910 is_a: CHEBI:38836 [Term] id: CHEBI:62605 name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry." [] synonym: "(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C/c1sc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62604 relationship: is_conjugate_acid_of CHEBI:23297 [Term] id: CHEBI:62606 name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry." [] synonym: "(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1sc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CSURGFUIIZATMZ-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62604 relationship: is_conjugate_acid_of CHEBI:27056 [Term] id: CHEBI:17667 name: 3-hydroxy-3-methyl-2-oxobutanoic acid alt_id: CHEBI:1522 def: "A 2-oxo monocarboxylic acid that has formula C5H8O4." [] synonym: "3-hydroxy-3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-3-hydroxyisovaleric acid" RELATED [ChEBI:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOPJXBPONYBLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01020277 "LIPID MAPS instance" xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11812 [Term] id: CHEBI:47881 name: 3-oxo monocarboxylic acid alt_id: CHEBI:1619 alt_id: CHEBI:13600 alt_id: CHEBI:35949 synonym: "3-oxo monocarboxylic acids" RELATED [ChEBI:] synonym: "3-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "C3H2O3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01656 "KEGG COMPOUND" is_a: CHEBI:35871 [Term] id: CHEBI:7731 name: ofloxacin alt_id: CHEBI:100146 def: "A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication." [] synonym: "9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OFLX" RELATED [KEGG DRUG:] synonym: "ofloxacin" RELATED INN [KEGG DRUG:] synonym: "8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid" RELATED [ChEMBL:] synonym: "C18H20FN3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01165 "DrugBank" xref: KEGG COMPOUND:82419-36-1 "CAS Registry Number" xref: CiteXplore:11710934 "PubMed citation" xref: KEGG COMPOUND:C07321 "KEGG COMPOUND" xref: Wikipedia:Ofloxacin "Wikipedia" xref: KEGG DRUG:D00453 "KEGG DRUG" is_a: CHEBI:53665 is_a: CHEBI:37143 is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:47881 [Term] id: CHEBI:63598 name: levofloxacin alt_id: CHEBI:6440 def: "An optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase" [] synonym: "levofloxacin" RELATED INN [KEGG DRUG:] synonym: "L-Ofloxacin" RELATED [DrugBank:] synonym: "(S)-Ofloxacin" RELATED [ChemIDplus:] synonym: "levofloxacino" RELATED INN [ChemIDplus:] synonym: "levofloxacine" RELATED INN [ChemIDplus:] synonym: "(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "levofloxacinum" RELATED INN [ChemIDplus:] synonym: "(-)-Ofloxacin" RELATED [ChemIDplus:] synonym: "(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid" RELATED [ChEBI:] synonym: "(3S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid" RELATED [ChEBI:] synonym: "Ofloxacin S-(-)-form" RELATED [KEGG COMPOUND:] synonym: "C18H20FN3O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08120 "KEGG DRUG" xref: HMDB:HMDB01929 "HMDB" xref: DrugBank:DB01137 "DrugBank" xref: CiteXplore:22088660 "PubMed citation" xref: CiteXplore:21974858 "PubMed citation" xref: ChEMBL:101795 "ChEMBL COMPOUND" xref: CiteXplore:21965436 "PubMed citation" xref: CiteXplore:22221614 "PubMed citation" xref: CiteXplore:21075586 "PubMed citation" xref: KEGG COMPOUND:100986-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C07660 "KEGG COMPOUND" xref: ChemIDplus:100986-85-4 "CAS Registry Number" xref: Wikipedia:Levofloxacin "Wikipedia" xref: Reaxys:5385660 "Reaxys Registry Number" is_a: CHEBI:7731 relationship: has_role CHEBI:59517 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 [Term] id: CHEBI:63891 name: 3-oxopristanic acid synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19(21)22/h14-17H,6-13H2,1-5H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVYSUTIAAQDMGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47881 [Term] id: CHEBI:28759 name: 3-oxo-3-phenylpropionic acid alt_id: CHEBI:3036 def: "A 3-oxo monocarboxylic acid that has formula C9H8O3." [] synonym: "3-keto-3-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "benzoylacetic acid" RELATED [ChEBI:] synonym: "3-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:614-20-0 "CAS Registry Number" xref: Gmelin:2058740 "Gmelin Registry Number" xref: Beilstein:2207336 "Beilstein Registry Number" xref: KEGG COMPOUND:C07114 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:22731 is_a: CHEBI:47881 [Term] id: CHEBI:35950 name: 4-oxo monocarboxylic acid synonym: "4-oxo acid" RELATED [ChEBI:] synonym: "4-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:31599 name: fenbufen def: "A 4-oxo monocarboxylic acid that has formula C16H14O3." [] synonym: "4-biphenyl-4-yl-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-(4-biphenylyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-biphenylylcarbonyl)propionic acid" RELATED [ChemIDplus:] synonym: "gamma-oxo(1,1'-biphenyl)-4-butanoic acid" RELATED [ChemIDplus:] synonym: "Fenbufen" EXACT [KEGG DRUG:] synonym: "3-(4-phenylbenzoyl)propionic acid" RELATED [ChemIDplus:] synonym: "C16H14O3" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPAKPRAICRBAOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2378560 "Beilstein Registry Number" xref: ChemIDplus:36330-85-5 "CAS Registry Number" xref: KEGG DRUG:D01344 "KEGG DRUG" xref: ChEMBL:116456 "ChEMBL COMPOUND" relationship: has_role CHEBI:35475 is_a: CHEBI:22888 is_a: CHEBI:35950 [Term] id: CHEBI:46099 name: (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane def: "A synthetic musk fragrance and hydrophobic hapten with an indane core." [] synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid" RELATED [PDB:] synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid" RELATED [ChEBI:] synonym: "TRAZEOLIDE" RELATED [PDBeChem:] synonym: "5-(3-carboxy-1-oxo-1-propyl)-1,1,2,6-tetramethyl-3-isopropylindane" RELATED [ChEBI:] synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUTXECPABXNXPU-DJJJIMSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10525411 "PubMed citation" xref: PDB:1C12 "PDB" is_a: CHEBI:46940 relationship: has_role CHEBI:59174 relationship: has_role CHEBI:48318 is_a: CHEBI:35950 relationship: has_functional_parent CHEBI:63781 [Term] id: CHEBI:63783 name: (R)-1-isopropyl-3,3,5-trimethyl-6-succinylindane def: "An indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6." [] synonym: "4-oxo-4-[(3R)-1,1,6-trimethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-11(2)15-10-19(4,5)16-8-12(3)13(9-14(15)16)17(20)6-7-18(21)22/h8-9,11,15H,6-7,10H2,1-5H3,(H,21,22)/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFOMWRGNIWRMKJ-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10525411 "PubMed citation" is_a: CHEBI:46940 is_a: CHEBI:35950 [Term] id: CHEBI:63787 name: (S,S)-trans-2-ethyl-1-isopropyl-3,3,5-trimethyl-6-succinylindane def: "An indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6." [] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-7-16-20(12(2)3)15-11-14(18(22)8-9-19(23)24)13(4)10-17(15)21(16,5)6/h10-12,16,20H,7-9H2,1-6H3,(H,23,24)/t16-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNQKOOLQBLAKFY-OXJNMPFZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10525411 "PubMed citation" is_a: CHEBI:46940 is_a: CHEBI:35950 [Term] id: CHEBI:35951 name: dioxo monocarboxylic acid alt_id: CHEBI:52871 def: "Any monocarboxylic acid containing two ketonic or aldehydic oxo groups." [] synonym: "dioxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:2424 name: acetylpyruvic acid def: "A dioxo monocarboxylic acid that has formula C5H6O4." [] synonym: "Acetylpyruvate" RELATED [KEGG COMPOUND:] synonym: "2,4-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dioxovaleric acid" RELATED [ChemIDplus:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRQTHVKJQUDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:166051 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02132 "KEGG COMPOUND" xref: Beilstein:1759444 "Beilstein Registry Number" xref: ChemIDplus:5699-58-1 "CAS Registry Number" is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:15360 [Term] id: CHEBI:16558 name: triacetic acid alt_id: CHEBI:9659 alt_id: CHEBI:15253 def: "A dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions." [] synonym: "3,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Triacetate" RELATED [KEGG COMPOUND:] synonym: "triacetic acid" EXACT [UniProt:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ILJSQTXMGCGYMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-49-0 "CAS Registry Number" xref: Beilstein:1761209 "Beilstein Registry Number" xref: KEGG COMPOUND:2140-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C01757 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:57814 [Term] id: CHEBI:53050 name: trimellitic anhydride def: "A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position." [] synonym: "Trimellic acid anhydride" RELATED [ChemIDplus:] synonym: "Trimellic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "1,3-Dioxo-5-phthalancarboxylic acid" RELATED [ChemIDplus:] synonym: "Anhydrotrimellitic acid" RELATED [ChemIDplus:] synonym: "Trimellitic acid anhydride" RELATED [ChemIDplus:] synonym: "1,2,4-Benzenetricarboxylic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "Anhydrotrimellic acid" RELATED [ChemIDplus:] synonym: "Trimellitic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Benzenetricarboxylic acid anhydride" RELATED [ChemIDplus:] synonym: "Benzene-1,2,4-tricarboxylic-1,2-anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride" RELATED [ChemIDplus:] synonym: "4-Carboxyphthalic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Trimellitic acid cyclic 1,2-anhydride" RELATED [ChemIDplus:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] synonym: "TMAN" RELATED [NIST Chemistry WebBook:] synonym: "Trimellitic anhydride" EXACT [ChemIDplus:] synonym: "1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid" RELATED [ChemIDplus:] synonym: "C9H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2C(=O)OC(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPWOOOHEPICQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:397507 "Gmelin Registry Number" xref: CiteXplore:11260158 "PubMed citation" xref: CiteXplore:18775882 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:6643876 "PubMed citation" xref: ChemIDplus:552-30-7 "CAS Registry Number" xref: Beilstein:9394 "Beilstein Registry Number" xref: NIST Chemistry WebBook:552-30-7 "CAS Registry Number" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:6775023 "PubMed citation" xref: CiteXplore:6643875 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:35951 relationship: has_role CHEBI:53000 is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:36605 [Term] id: CHEBI:63741 name: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid def: "A dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 5 (3aS,4S,7aS-diatereomer)." [] synonym: "3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCFNLPWOFTZPJ-RVBZMBCESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16151114 "PubMed citation" xref: Reaxys:2656920 "Reaxys Registry Number" is_a: CHEBI:46640 relationship: has_parent_hydride CHEBI:49301 is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:63692 [Term] id: CHEBI:64687 name: 2,6-dioxo-6-phenylhexa-3-enoic acid def: "A dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6." [] synonym: "2,6-dioxo-6-phenylhexa-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(=O)c1ccccc1)=CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QPGAZPBFRAAJBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-613 "MetaCyc" is_a: CHEBI:35951 relationship: is_conjugate_base_of CHEBI:64675 relationship: is_tautomer_of CHEBI:17820 is_a: CHEBI:51689 [Term] id: CHEBI:35952 name: 5-oxo monocarboxylic acid synonym: "5-oxo acid" RELATED [ChEBI:] synonym: "5-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:1921 name: 4-oxocyclohexanecarboxylic acid def: "A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group." [] synonym: "4-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ketocyclohexanecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-cyclohexanone-4-carboxylic acid" RELATED [ChEBI:] synonym: "cyclohexanone-4-carboxylic acid" RELATED [ChEBI:] synonym: "C7H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1635956 "Beilstein Registry Number" xref: ChemIDplus:874-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03767 "KEGG COMPOUND" xref: Reaxys:1635956 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17854 relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:35952 [Term] id: CHEBI:35960 name: 6-oxo monocarboxylic acid synonym: "6-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:35983 name: 7-oxo monocarboxylic acid synonym: "7-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:39157 name: trichostatic acid def: "A 7-oxo monocarboxylic acid that has formula C17H21NO3." [] synonym: "trichostatic acid" EXACT [ChemIDplus:] synonym: "(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid" RELATED [ChemIDplus:] synonym: "(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-WKWSCTOISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114127-17-2 "CAS Registry Number" xref: Beilstein:2386556 "Beilstein Registry Number" is_a: CHEBI:35983 [Term] id: CHEBI:39158 name: (R)-trichostatic acid def: "A trichostatic acid that has formula C17H21NO3." [] synonym: "(+)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-trichostatic acid" RELATED [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-QEQCGCAPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6893749 "Beilstein Registry Number" xref: Beilstein:5284073 "Beilstein Registry Number" is_a: CHEBI:39157 relationship: is_enantiomer_of CHEBI:39159 [Term] id: CHEBI:39159 name: (S)-trichostatic acid def: "A trichostatic acid that has formula C17H21NO3." [] synonym: "(-)-trichostatic acid" RELATED [ChEBI:] synonym: "(-)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-LEJRBOCMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5284074 "Beilstein Registry Number" is_a: CHEBI:39157 relationship: is_enantiomer_of CHEBI:39158 [Term] id: CHEBI:36553 name: trioxo monocarboxylic acid synonym: "trioxo monocarboxylic acids" RELATED [ChEBI:] synonym: "trioxo monocarboxylic acid" EXACT [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:36554 name: 2,4,6-trioxoheptanoic acid def: "A trioxo monocarboxylic acid that has formula C7H8O5." [] synonym: "2,4,6-trioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=VAKFRAZWNDUNDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36553 relationship: is_conjugate_acid_of CHEBI:19338 [Term] id: CHEBI:37375 name: 2-oxocyclohexanecarboxylic acid def: "An oxo monocarboxylic acid that has formula C7H10O3." [] synonym: "2-carboxycyclohexanone" RELATED [ChEBI:] synonym: "2-ketocyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "2-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=POROIMOHDIEBBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:774819 "Beilstein Registry Number" is_a: CHEBI:35871 relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:18292 name: jasmonic acid alt_id: CHEBI:18487 alt_id: CHEBI:14486 alt_id: CHEBI:95 def: "An oxo monocarboxylic acid that has formula C12H18O3." [] synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB:] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID MAPS:] synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI:] synonym: "(-)-jasmonic acid" RELATED [ChEBI:] synonym: "(-)-Jasmonic acid" RELATED [KEGG COMPOUND:] synonym: "Jasmonate" RELATED [KEGG COMPOUND:] synonym: "Jasmonic acid" EXACT [KEGG COMPOUND:] synonym: "C12H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:603291 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA02020001 "LIPID MAPS instance" xref: ChemIDplus:6894-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C08491 "KEGG COMPOUND" xref: KEGG COMPOUND:6894-38-8 "CAS Registry Number" is_a: CHEBI:35871 relationship: is_conjugate_acid_of CHEBI:58431 relationship: has_role CHEBI:24937 [Term] id: CHEBI:37420 name: 12-hydroxyjasmonic acid def: "An oxo carboxylic acid that has formula C12H18O4." [] synonym: "(-)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "(1R,2R)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O4" RELATED FORMULA [ChEBI:] synonym: "OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZGFUGXQKMEMOO-BSANDHCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5002681 "Beilstein Registry Number" xref: Beilstein:5334635 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18292 is_a: CHEBI:25754 [Term] id: CHEBI:37419 name: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside alt_id: CHEBI:27169 alt_id: CHEBI:9772 def: "A beta-D-glucoside that has formula C18H28O9." [] synonym: "{(1R,2R)-2-[(2Z)-5-(beta-D-glucopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tuberonic acid glucoside" RELATED [KEGG COMPOUND:] synonym: "C18H28O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1O[C@@H](OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTMEENBPQXSKZ-XHNXTXELSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:120399-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C08558 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37420 is_a: CHEBI:22798 [Term] id: CHEBI:38152 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid alt_id: CHEBI:37435 alt_id: CHEBI:18470 def: "A dihydrojasmonic acid that has formula C12H20O4." [] synonym: "[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJPORBFEYXKGKA-VXRWAFEHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6970652 "Beilstein Registry Number" is_a: CHEBI:25754 relationship: has_functional_parent CHEBI:18292 is_a: CHEBI:23747 [Term] id: CHEBI:18471 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside def: "A beta-D-glucoside that has formula C18H30O9." [] synonym: "{(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPYZJXJBZOQDGA-XGNCEZCHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6985377 "Beilstein Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:38152 [Term] id: CHEBI:52464 name: jasmonate ester alt_id: CHEBI:24935 alt_id: CHEBI:50757 synonym: "jasmonate ester" EXACT [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:18292 [Term] id: CHEBI:15929 name: methyl (-)-jasmonate alt_id: CHEBI:14602 alt_id: CHEBI:25243 alt_id: CHEBI:6879 def: "A jasmonate ester that has formula C13H20O3." [] synonym: "methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester" RELATED [ChEBI:] synonym: "methyl (-)-jasmonate" EXACT [ChEBI:] synonym: "Methyl jasmonate" RELATED [KEGG COMPOUND:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEWDNTWNSAZUDX-WQMVXFAESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02020010 "LIPID MAPS instance" xref: KEGG COMPOUND:C11512 "KEGG COMPOUND" xref: KEGG COMPOUND:1211-29-6 "CAS Registry Number" is_a: CHEBI:52464 [Term] id: CHEBI:25242 name: methyl (+)-7-isojasmonate def: "A jasmonate ester that has formula C13H20O3." [] synonym: "methyl 7-epi-jasmonate" RELATED [ChEBI:] synonym: "(3R,7S)-Methyl jasmonate" RELATED [ChEBI:] synonym: "(+)-7-isojasmonic acid methyl ester" RELATED [ChEBI:] synonym: "(1R,2S)-Methyl jasmonate" RELATED [ChEBI:] synonym: "methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEWDNTWNSAZUDX-KWKBKKAHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4232547 "Beilstein Registry Number" is_a: CHEBI:52464 [Term] id: CHEBI:23730 name: 5-oxo-2-furylacetic acid is_a: CHEBI:35871 is_a: CHEBI:50523 [Term] id: CHEBI:16106 name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:19344 alt_id: CHEBI:905 alt_id: CHEBI:11437 def: "A 5-oxo-2-furylacetic acid that has formula C6H4Cl2O4." [] synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [UniProt:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYNGUYSDYOCLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04625 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:57641 is_a: CHEBI:23730 [Term] id: CHEBI:17337 name: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid alt_id: CHEBI:19499 alt_id: CHEBI:11539 alt_id: CHEBI:1039 def: "A 5-oxo-2-furylacetic acid that has formula C6H5ClO4." [] synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "2-chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid" RELATED [UniProt:] synonym: "5-Chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=WGZZDRVKIXVYEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04522 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:58109 is_a: CHEBI:23730 [Term] id: CHEBI:18080 name: 5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:12150 alt_id: CHEBI:11450 alt_id: CHEBI:934 alt_id: CHEBI:19379 def: "A 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position." [] synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-2,5-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "Muconolactone" RELATED [KEGG COMPOUND:] synonym: "2,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-4-hydroxyisocrotonolactone" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:114448 "Beilstein Registry Number" xref: Beilstein:81229 "Beilstein Registry Number" xref: KEGG COMPOUND:C04105 "KEGG COMPOUND" xref: KEGG COMPOUND:6666-46-2 "CAS Registry Number" xref: ChemIDplus:6666-46-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58372 is_a: CHEBI:23730 [Term] id: CHEBI:48068 name: (S)-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:39431 alt_id: CHEBI:34016 def: "The (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid." [] synonym: "(S)-5-oxo-2,5-dihydrofuran-2-acetic acid" RELATED [UniProt:] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Muconolactone" RELATED [KEGG COMPOUND:] synonym: "(S)-5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81227 "Beilstein Registry Number" xref: KEGG COMPOUND:C14610 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:48069 relationship: is_conjugate_acid_of CHEBI:58736 is_a: CHEBI:18080 [Term] id: CHEBI:48069 name: (R)-5-oxo-2,5-dihydro-2-furylacetic acid def: "A 5-oxo-2,5-dihydro-2-furylacetic acid that has formula C6H6O4." [] synonym: "[(2R)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81228 "Beilstein Registry Number" is_a: CHEBI:18080 relationship: is_enantiomer_of CHEBI:48068 [Term] id: CHEBI:16993 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid alt_id: CHEBI:19493 alt_id: CHEBI:1033 alt_id: CHEBI:19491 alt_id: CHEBI:11534 def: "A 5-oxo-2-furylacetic acid having a carboxy group at the 2-position." [] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxymuconolactone" RELATED [ChemIDplus:] synonym: "2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid" RELATED [ChemIDplus:] synonym: "4-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "gamma-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "gamma-carboxymuconolactone" RELATED [ChEBI:] synonym: "4-carboxymuconolactone" RELATED [ChEBI:] synonym: "5-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid" EXACT [UniProt:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1373472 "Beilstein Registry Number" xref: KEGG COMPOUND:C01278 "KEGG COMPOUND" xref: ChemIDplus:13249-46-2 "CAS Registry Number" is_a: CHEBI:36055 relationship: is_conjugate_acid_of CHEBI:57979 is_a: CHEBI:23730 [Term] id: CHEBI:49030 name: (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid def: "The (R)-enantiomer of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "(2R)-2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16993 relationship: is_conjugate_acid_of CHEBI:58771 [Term] id: CHEBI:16989 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid alt_id: CHEBI:19971 alt_id: CHEBI:1464 alt_id: CHEBI:11759 def: "A furoic acid that has formula C7H6O6." [] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid" RELATED [UniProt:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1OC(=O)C=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUXSMUBBURPLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04553 "KEGG COMPOUND" is_a: CHEBI:36055 relationship: is_conjugate_acid_of CHEBI:57976 is_a: CHEBI:23730 [Term] id: CHEBI:18267 name: 5-oxo-4,5-dihydro-2-furylacetic acid alt_id: CHEBI:11923 alt_id: CHEBI:20269 alt_id: CHEBI:11871 alt_id: CHEBI:1239 def: "A 5-oxo-2-furylacetic acid that has formula C6H6O4." [] synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-4,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "3-oxoadipate enol-lactone" RELATED [ChEBI:] synonym: "5-Oxo-4,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-2,3-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "4,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "3-Oxoadipate enol-lactone" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEHSARSWGDCEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03586 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58425 is_a: CHEBI:23730 [Term] id: CHEBI:16766 name: 4-carboxymethyl-4-methylbut-2-en-1,4-olide alt_id: CHEBI:11971 alt_id: CHEBI:1799 alt_id: CHEBI:20329 alt_id: CHEBI:20448 def: "A 5-oxo-2-furylacetic acid having a 4-methyl substituent." [] synonym: "5-carboxymethyl-5-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "4-methylmuconolactone" RELATED [ChEBI:] synonym: "4-methylmuconolactone" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(CC(O)=O)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKLRROSHXQNFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04559 "KEGG COMPOUND" xref: ChEBI:c0209 "UM-BBD compID" is_a: CHEBI:23730 relationship: is_conjugate_acid_of CHEBI:57888 [Term] id: CHEBI:16754 name: 4-carboxymethyl-3-methylbut-2-en-1,4-olide alt_id: CHEBI:11970 alt_id: CHEBI:1798 alt_id: CHEBI:20328 def: "A 5-oxo-2-furylacetic acid having a 3-methyl substituent." [] synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxymethyl-4-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "3-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "3-methylmuconolactone" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)OC1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEVIPDDAUJTCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04558 "KEGG COMPOUND" is_a: CHEBI:23730 relationship: is_conjugate_acid_of CHEBI:57883 [Term] id: CHEBI:18472 name: (-)-12-hydroxy-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O4." [] synonym: "[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFKEAKOXUOQGN-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6970710 "Beilstein Registry Number" is_a: CHEBI:23747 is_a: CHEBI:35871 [Term] id: CHEBI:19208 name: 1R-(1alpha,2alpha(Z))-tuberonic acid relationship: has_role CHEBI:24937 is_a: CHEBI:35871 [Term] id: CHEBI:20149 name: 3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid relationship: has_role CHEBI:24937 is_a: CHEBI:35871 [Term] id: CHEBI:24936 name: jasmonic acid conjugate relationship: has_role CHEBI:24937 is_a: CHEBI:35871 [Term] id: CHEBI:23747 name: dihydrojasmonic acid relationship: has_role CHEBI:24937 is_a: CHEBI:35871 [Term] id: CHEBI:18436 name: (+)-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O3." [] synonym: "[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-dihydrojasmonic acid" RELATED [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQEYTAGBXNEUQL-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23747 is_a: CHEBI:25754 [Term] id: CHEBI:18473 name: (-)-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O3." [] synonym: "(-)-dihydrojasmonic acid" RELATED [ChEBI:] synonym: "2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" RELATED [ChEBI:] synonym: "[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQEYTAGBXNEUQL-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2726137 "Beilstein Registry Number" is_a: CHEBI:23747 is_a: CHEBI:25754 [Term] id: CHEBI:18474 name: (-)-9,10-dihydrojasmonic acid glucosyl ester is_a: CHEBI:23747 [Term] id: CHEBI:61237 name: 3-methylflavone-8-carboxylic acid def: "A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group." [] synonym: "3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid" RELATED [ChemIDplus:] synonym: "8-carboxy-3-methylflavone" RELATED [ChemIDplus:] synonym: "3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMMBBZOSQNLLMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3468-01-7 "CAS Registry Number" xref: Reaxys:1433509 "Reaxys Registry Number" xref: ChEMBL:565420 "ChEMBL COMPOUND" is_a: CHEBI:24043 is_a: CHEBI:35871 [Term] id: CHEBI:18844 name: 1'-deoxyabscisic acid def: "A monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen." [] synonym: "(+-)-1'-deoxyabscisic acid" RELATED [ChEBI:] synonym: "(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=FCRACOPGPMPSHN-LXGGSRJLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2649145 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:22152 is_a: CHEBI:25384 is_a: CHEBI:35871 [Term] id: CHEBI:20764 name: 7'-hydroxyabscisic acid def: "An oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group." [] synonym: "(+-)-7'-hydroxyabscisic acid" RELATED [ChEBI:] synonym: "(2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(CO)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGHRCSAIMSBFLK-IGTFLHFFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4355109 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:22152 is_a: CHEBI:35871 is_a: CHEBI:15734 is_a: CHEBI:26878 [Term] id: CHEBI:64497 name: cspyrone B1 def: "An oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae" [] synonym: "3-(3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1c(O)cc(CCC(O)=O)oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O6/c1-5(11)9-7(12)4-6(16-10(9)15)2-3-8(13)14/h4,12H,2-3H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=AHSXBCFJMIOPSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20529735 "Reaxys Registry Number" xref: CiteXplore:20471846 "PubMed citation" is_a: CHEBI:37963 is_a: CHEBI:35871 is_a: CHEBI:51867 relationship: has_role CHEBI:26619 [Term] id: CHEBI:23931 name: epoxy monocarboxylic acid def: "Monocarboxylic acids containing at least one epoxy group." [] synonym: "epoxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:36055 name: furoic acid def: "A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any of the four available ring positions." [] synonym: "furoic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:24129 [Term] id: CHEBI:30845 name: 2-furoic acid alt_id: CHEBI:19583 alt_id: CHEBI:1101 alt_id: CHEBI:42470 def: "A furoic acid having the carboxylic acid group located at position 2." [] synonym: "Furan-2-carbonsaeure" RELATED [ChEBI:] synonym: "alpha-furoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-carboxyfuran" RELATED [NIST Chemistry WebBook:] synonym: "2-furoic acid" EXACT [IUPAC:] synonym: "furan-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide 2-furoique" RELATED [ChEBI:] synonym: "2-furanoic acid" RELATED [ChEBI:] synonym: "alpha-furancarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "acido 2-furoico" RELATED [ChEBI:] synonym: "2-Furancarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Pyromucic acid" RELATED [KEGG COMPOUND:] synonym: "2-Furoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H4O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:88-14-2 "CAS Registry Number" xref: CiteXplore:20393580 "PubMed citation" xref: CiteXplore:12587683 "PubMed citation" xref: ChemIDplus:88-14-2 "CAS Registry Number" xref: Reaxys:110149 "Reaxys Registry Number" xref: CiteXplore:18492059 "PubMed citation" xref: ChEMBL:795147 "ChEMBL COMPOUND" xref: CiteXplore:19938546 "PubMed citation" xref: HMDB:HMDB00617 "HMDB" xref: Beilstein:110149 "Beilstein Registry Number" xref: CiteXplore:16306695 "PubMed citation" xref: Gmelin:3056 "Gmelin Registry Number" xref: KEGG COMPOUND:88-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C01546 "KEGG COMPOUND" is_a: CHEBI:36055 relationship: has_role CHEBI:35222 relationship: has_role CHEBI:25212 relationship: is_conjugate_acid_of CHEBI:16739 [Term] id: CHEBI:50856 name: 2-furoate ester is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30845 [Term] id: CHEBI:47564 name: mometasone furoate def: "A 2-furoate ester that has formula C27H30Cl2O6." [] synonym: "9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "mometasone 17-furoate" RELATED [ChEBI:] synonym: "MOMETASONE FUROATE" EXACT [PDBeChem:] synonym: "C27H30Cl2O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOFMFGQZHJDGCX-ZULDAHANSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83919-23-7 "CAS Registry Number" xref: Beilstein:4340538 "Beilstein Registry Number" xref: PDBeChem:MOF "PDBeChem" xref: Patent:EP57401 "Patent" xref: ChEMBL:287696 "ChEMBL COMPOUND" xref: Wikipedia:Mometasone "Wikipedia" xref: DrugBank:DB00764 "DrugBank" xref: Patent:US4472393 "Patent" relationship: has_functional_parent CHEBI:6970 is_a: CHEBI:50856 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:50857 [Term] id: CHEBI:30846 name: 3-furoic acid def: "A furoic acid that has formula C5H4O3." [] synonym: "3-furancarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-furoic acid" EXACT [IUPAC:] synonym: "furan-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyfuran" RELATED [ChEBI:] synonym: "C5H4O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:488-93-7 "CAS Registry Number" xref: Beilstein:108638 "Beilstein Registry Number" xref: Gmelin:675135 "Gmelin Registry Number" is_a: CHEBI:36055 relationship: is_conjugate_acid_of CHEBI:30847 [Term] id: CHEBI:47408 name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid is_a: CHEBI:36055 is_a: CHEBI:36683 [Term] id: CHEBI:36096 name: cyclohexanecarboxylic acid alt_id: CHEBI:36082 alt_id: CHEBI:23477 alt_id: CHEBI:4012 def: "A monocarboxylic acid that has formula C7H12O2." [] synonym: "cyclohexanoic acid" RELATED [ChemIDplus:] synonym: "cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexylmethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "carboxycyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexylformic acid" RELATED [ChemIDplus:] synonym: "Cyclohexancarbonsaeure" RELATED [ChEBI:] synonym: "cyclohexylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Hexahydrobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:970529 "Beilstein Registry Number" xref: ChemIDplus:98-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:98-89-5 "CAS Registry Number" xref: Gmelin:50010 "Gmelin Registry Number" xref: KEGG COMPOUND:98-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C09822 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:27804 is_a: CHEBI:25384 [Term] id: CHEBI:48669 name: tranexamic acid alt_id: CHEBI:40715 alt_id: CHEBI:48421 alt_id: CHEBI:32252 def: "A monocarboxylic acid that has formula C8H15NO2." [] synonym: "trans-Amcha" RELATED [DrugBank:] synonym: "Cyklokapron" RELATED BRAND_NAME [KEGG DRUG:] synonym: "trans-Tranexamic acid" RELATED [DrugBank:] synonym: "acido tranexamico" RELATED INN [ChemIDplus:] synonym: "Tranexamsaeure" RELATED [ChemIDplus:] synonym: "tranexmic acid" RELATED [DrugBank:] synonym: "Tranexamic acid" EXACT [KEGG DRUG:] synonym: "tranexamic acid" RELATED INN [ChemIDplus:] synonym: "Trans AMCHA" RELATED [DrugBank:] synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acidum tranexamicum" RELATED INN [ChemIDplus:] synonym: "acide tranexamique" RELATED INN [ChemIDplus:] synonym: "Tranhexamic acid" RELATED [DrugBank:] synonym: "TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C8H15NO2" RELATED FORMULA [KEGG DRUG:] synonym: "NC[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-" RELATED InChI [ChEBI:] synonym: "InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01136 "KEGG DRUG" xref: Wikipedia:Tranexamic_Acid "Wikipedia" xref: Patent:US3499925 "Patent" xref: Patent:NL6503605 "Patent" xref: ChEMBL:173547 "ChEMBL COMPOUND" xref: DrugBank:DB00302 "DrugBank" xref: Beilstein:2207452 "Beilstein Registry Number" xref: PDBeChem:AMH "PDBeChem" xref: ChemIDplus:1197-18-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:36096 relationship: has_role CHEBI:48675 relationship: has_role CHEBI:50248 is_a: CHEBI:25384 [Term] id: CHEBI:50754 name: cyclohexanecarboxylate ester synonym: "cyclohexanecarboxylate esters" RELATED [ChEBI:] synonym: "cyclohexanecarboxylate ester" EXACT [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:23084 name: cetraxates relationship: has_role CHEBI:23888 is_a: CHEBI:50754 is_a: CHEBI:26004 [Term] id: CHEBI:16487 name: benzyl cetraxate alt_id: CHEBI:3564 alt_id: CHEBI:23083 alt_id: CHEBI:13958 def: "The benzyl ester of cetraxate." [] synonym: "4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cetraxate benzyl ester" RELATED [KEGG COMPOUND:] synonym: "C24H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-" RELATED InChI [ChEBI:] synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2789690 "Beilstein Registry Number" xref: KEGG COMPOUND:C03256 "KEGG COMPOUND" is_a: CHEBI:33308 relationship: is_conjugate_base_of CHEBI:57790 is_a: CHEBI:23084 [Term] id: CHEBI:17340 name: cetraxate alt_id: CHEBI:13957 alt_id: CHEBI:23082 alt_id: CHEBI:3563 def: "A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position." [] synonym: "3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "Cetraxate" EXACT [KEGG COMPOUND:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-" RELATED InChI [ChEBI:] synonym: "InChIKey=FHRSHSOEWXUORL-HDJSIYSDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2820321 "Beilstein Registry Number" xref: CiteXplore:8350665 "PubMed citation" xref: CiteXplore:12436309 "PubMed citation" xref: KEGG DRUG:D07663 "KEGG DRUG" xref: CiteXplore:17323190 "PubMed citation" xref: CiteXplore:15099451 "PubMed citation" xref: Reaxys:2820321 "Reaxys Registry Number" xref: CiteXplore:4029808 "PubMed citation" xref: CiteXplore:8020637 "PubMed citation" xref: CiteXplore:8871449 "PubMed citation" xref: CiteXplore:3367546 "PubMed citation" xref: CiteXplore:3435599 "PubMed citation" xref: Wikipedia:Cetraxate "Wikipedia" xref: ChEMBL:761395 "ChEMBL COMPOUND" xref: CiteXplore:1003703 "PubMed citation" xref: ChemIDplus:34675-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C01564 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58112 relationship: has_role CHEBI:49201 is_a: CHEBI:23084 [Term] id: CHEBI:26148 name: piperidinemonocarboxylic acid synonym: "piperidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:25384 [Term] id: CHEBI:30912 name: 1-piperideine-2-carboxylic acid alt_id: CHEBI:23601 alt_id: CHEBI:500 alt_id: CHEBI:10539 alt_id: CHEBI:18886 def: "A piperidinemonocarboxylic acid that has formula C6H9NO2." [] synonym: "3,4,5,6-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:110800 "Beilstein Registry Number" xref: ChEMBL:216750 "ChEMBL COMPOUND" xref: ChemIDplus:2756-89-0 "CAS Registry Number" xref: KEGG COMPOUND:C01258 "KEGG COMPOUND" xref: KEGG COMPOUND:C04092 "KEGG COMPOUND" is_a: CHEBI:26148 relationship: is_conjugate_acid_of CHEBI:16187 [Term] id: CHEBI:17964 name: pipecolic acid alt_id: CHEBI:26142 def: "A piperidinemonocarboxylic acid that has formula C6H11NO2." [] synonym: "2-piperidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "homoproline" RELATED [ChemIDplus:] synonym: "piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pipecolinic acid" RELATED [ChemIDplus:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:535-75-1 "CAS Registry Number" xref: Beilstein:81095 "Beilstein Registry Number" xref: Beilstein:112883 "Beilstein Registry Number" xref: ChEMBL:216984 "ChEMBL COMPOUND" xref: Gmelin:68953 "Gmelin Registry Number" xref: ChEBI:C00408 "KEGG COMPOUND" is_a: CHEBI:26148 relationship: is_conjugate_acid_of CHEBI:36110 relationship: has_role CHEBI:26619 [Term] id: CHEBI:41582 name: D-pipecolic acid alt_id: CHEBI:18704 alt_id: CHEBI:41574 def: "A pipecolic acid that has formula C6H11NO2." [] synonym: "(2R)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolic acid" RELATED [ChEBI:] synonym: "(R)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "6-CARBOXYPIPERIDINE" RELATED [PDBeChem:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81094 "Beilstein Registry Number" xref: Beilstein:4291592 "Beilstein Registry Number" xref: ChemIDplus:1723-00-8 "CAS Registry Number" xref: PDBeChem:CPI "PDBeChem" relationship: is_enantiomer_of CHEBI:30913 is_a: CHEBI:17964 relationship: is_conjugate_base_of CHEBI:18703 [Term] id: CHEBI:30913 name: L-pipecolic acid alt_id: CHEBI:18797 alt_id: CHEBI:6284 def: "A pipecolic acid that has formula C6H11NO2." [] synonym: "L-(-)-pipecolic acid" RELATED [ChemIDplus:] synonym: "(S)-(-)-pipecolic acid" RELATED [ChemIDplus:] synonym: "(S)-pipecolic acid" RELATED [ChEBI:] synonym: "(S)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "Pipecolic acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pipecolinic acid" RELATED [KEGG COMPOUND:] synonym: "2-Piperidinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:270397 "ChEMBL COMPOUND" xref: ChemIDplus:3105-95-1 "CAS Registry Number" xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number" xref: Beilstein:4291591 "Beilstein Registry Number" xref: Gmelin:648299 "Gmelin Registry Number" xref: KEGG COMPOUND:C00408 "KEGG COMPOUND" xref: Beilstein:81093 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:41582 relationship: is_tautomer_of CHEBI:61185 is_a: CHEBI:17964 relationship: is_conjugate_base_of CHEBI:30633 [Term] id: CHEBI:46876 name: L-pipecolate ester synonym: "L-pipecolate ester" EXACT [ChEBI:] synonym: "L-pipecolate esters" RELATED [ChEBI:] synonym: "C6H10NO2R" RELATED FORMULA [ChEBI:] synonym: "[*]OC(=O)[C@@H]1CCCCN1" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:30913 is_a: CHEBI:33308 [Term] id: CHEBI:39485 name: fkb-001 def: "An organofluorine compound that has formula C35H42F2N2O6." [] synonym: "(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate" RELATED [ChEBI:] synonym: "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" RELATED [PDBeChem:] synonym: "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" RELATED [PDBeChem:] synonym: "C35H42F2N2O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBYCDVVSYOMFMS-VMPREFPWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:001 "PDBeChem" relationship: has_functional_parent CHEBI:46876 is_a: CHEBI:37143 [Term] id: CHEBI:44260 name: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:26148 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26440 [Term] id: CHEBI:43933 name: (2R,4R)-4-methylpiperidine-2-carboxylic acid is_a: CHEBI:26148 [Term] id: CHEBI:44262 name: 4-aminopiperidine-1-carboxylic acid is_a: CHEBI:26148 is_a: CHEBI:48588 [Term] id: CHEBI:43952 name: piperidine-4-carboxylic acid is_a: CHEBI:26148 [Term] id: CHEBI:23500 name: cyclopropanecarboxylic acid def: "A cyclopropane that has formula C4H6O2." [] synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus:] synonym: "carboxycyclopropane" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1759-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1759-53-1 "CAS Registry Number" xref: Gmelin:2246 "Gmelin Registry Number" xref: Beilstein:969839 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:36128 is_a: CHEBI:25384 is_a: CHEBI:51454 [Term] id: CHEBI:19023 name: 1-amino-2-ethylcyclopropanecarboxylic acid def: "An amino monocarboxylic acid that has formula C6H11NO2." [] synonym: "1-amino-2-ethylcyclopropane-1-carboxylic acids" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCC1CC1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:52448 [Term] id: CHEBI:18508 name: (1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(-)-(1R,2R)-coronamic acid" RELATED [ChEBI:] synonym: "(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-INEUFUBQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2935649 "Beilstein Registry Number" is_a: CHEBI:19023 [Term] id: CHEBI:18509 name: (1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(+)-(1R,2S)-allocoronamic acid" RELATED [ChEBI:] synonym: "(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4230555 "Beilstein Registry Number" is_a: CHEBI:19023 [Term] id: CHEBI:18511 name: (1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(1S,2R)-allocoronamic acid" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4660426 "Beilstein Registry Number" is_a: CHEBI:19023 [Term] id: CHEBI:18513 name: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(+)-(1S,2S)-coronamic acid" RELATED [ChEBI:] synonym: "(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2935650 "Beilstein Registry Number" is_a: CHEBI:19023 [Term] id: CHEBI:3680 name: chrysanthemic acid def: "A pyrethroid (synthetic chemical compound similar to the natural pyrethrins found in pyrethrum flowers) produced industrially via cyclopropanation of a diene as a mixture of cis- and trans-isomers followed by hydrolysis of the ester." [] synonym: "Chrysanthemic acid" EXACT [KEGG COMPOUND:] synonym: "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chrysanthemummonocarboxylic acid" RELATED [ChemIDplus:] synonym: "Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10453-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C09842 "KEGG COMPOUND" xref: CiteXplore:13083 "PubMed citation" xref: KEGG COMPOUND:10453-89-1 "CAS Registry Number" xref: ChemIDplus:2043418 "Beilstein Registry Number" xref: ChEMBL:961169 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:51454 [Term] id: CHEBI:39101 name: trans-chrysanthemic acid synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "chrysanthemic acid dl-trans-form" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:705-16-8 "CAS Registry Number" xref: Beilstein:3196385 "Beilstein Registry Number" is_a: CHEBI:3680 [Term] id: CHEBI:39100 name: (+)-trans-chrysanthemic acid def: "A trans-chrysanthemic acid that has formula C10H16O2." [] synonym: "(+)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "chrysanthemic acid d-trans-form" RELATED [ChemIDplus:] synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(1R-trans)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-SFYZADRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4904351 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102060001 "LIPID MAPS instance" xref: ChemIDplus:2043419 "Beilstein Registry Number" xref: ChemIDplus:4638-92-0 "CAS Registry Number" is_a: CHEBI:39101 relationship: is_enantiomer_of CHEBI:39102 [Term] id: CHEBI:39098 name: pyrethrins def: "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers." [] synonym: "pyrethrins" EXACT [ChemIDplus:] xref: ChemIDplus:8003-34-7 "CAS Registry Number" relationship: has_role CHEBI:22917 relationship: has_functional_parent CHEBI:39100 is_a: CHEBI:51454 [Term] id: CHEBI:27815 name: pyrethrin I alt_id: CHEBI:8659 alt_id: CHEBI:26411 def: "A pyrethrin that has formula C21H28O3." [] synonym: "chrysanthemum monocarboxylic acid pyrethrolone ester" RELATED [ChemIDplus:] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrethrin I" EXACT [KEGG COMPOUND:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROVGZAWFACYCSP-VUMXUWRFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2004306 "Beilstein Registry Number" xref: ChEMBL:774635 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07594 "KEGG COMPOUND" xref: KEGG COMPOUND:121-21-1 "CAS Registry Number" xref: ChemIDplus:121-21-1 "CAS Registry Number" is_a: CHEBI:39098 relationship: has_functional_parent CHEBI:39111 [Term] id: CHEBI:27474 name: pyrethrin II alt_id: CHEBI:26412 alt_id: CHEBI:8660 def: "A pyrethrin that has formula C22H28O5." [] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrethrin II" EXACT [KEGG COMPOUND:] synonym: "C22H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJFUPGQZSXIULQ-XIGJTORUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2179753 "Beilstein Registry Number" xref: ChemIDplus:121-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C09894 "KEGG COMPOUND" xref: KEGG COMPOUND:121-29-9 "CAS Registry Number" is_a: CHEBI:39098 relationship: has_functional_parent CHEBI:27815 [Term] id: CHEBI:3706 name: cinerin I def: "A pyrethrin that has formula C20H28O3." [] synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinerin I" EXACT [KEGG COMPOUND:] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate" RELATED [ChemIDplus:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMTFEIJHMMQUJI-DFKXKMKHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09845 "KEGG COMPOUND" xref: KEGG COMPOUND:97-12-1 "CAS Registry Number" xref: ChemIDplus:97-12-1 "CAS Registry Number" xref: Beilstein:2158745 "Beilstein Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:3707 name: cinerin II def: "A pyrethrin that has formula C21H28O5." [] synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinerin II" EXACT [KEGG COMPOUND:] synonym: "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHCRDCOTRILILT-WOBDGSLYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:121-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C09846 "KEGG COMPOUND" xref: Beilstein:2178019 "Beilstein Registry Number" xref: ChemIDplus:121-20-0 "CAS Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:39113 name: jasmolin I def: "A pyrethrin that has formula C21H30O3." [] synonym: "Jasmolin I" EXACT [ChemIDplus:] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZKIRHFOLVYKFT-VUMXUWRFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2162077 "Beilstein Registry Number" xref: ChemIDplus:4466-14-2 "CAS Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:39114 name: jasmolin II def: "A pyrethrin that has formula C22H30O5." [] synonym: "Jasmolin II" EXACT [ChemIDplus:] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\\C=C(/C)C(=O)OC)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKNSDDMJXANVMK-XIGJTORUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1172-63-0 "CAS Registry Number" xref: Beilstein:2180906 "Beilstein Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:39118 name: (+)-trans-allethrin def: "A trans-allethrin that has formula C19H26O3." [] synonym: "d-trans-allethrin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-AQYZNVCMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2702992 "Beilstein Registry Number" xref: ChemIDplus:28057-48-9 "CAS Registry Number" is_a: CHEBI:39117 relationship: has_functional_parent CHEBI:39100 [Term] id: CHEBI:39115 name: (+)-trans-(S)-allethrin def: "A (+)-trans-allethrin that has formula C19H26O3." [] synonym: "(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "bioallethrin S-cyclopentenyl" RELATED [ChEBI:] synonym: "trans-(+)-allethrin" RELATED [ChemIDplus:] synonym: "bioallethrin S-cyclopentenyl isomer" RELATED [ChEBI:] synonym: "S-bioallethrin" RELATED [ChemIDplus:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1327921 "ChEMBL COMPOUND" xref: ChemIDplus:28434-00-6 "CAS Registry Number" xref: ChemIDplus:2059862 "Beilstein Registry Number" is_a: CHEBI:39118 relationship: is_enantiomer_of CHEBI:39121 [Term] id: CHEBI:39119 name: (+)-trans-(R)-allethrin def: "A (+)-trans-allethrin that has formula C19H26O3." [] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-OIISXLGYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214668 "Beilstein Registry Number" is_a: CHEBI:39118 relationship: is_enantiomer_of CHEBI:39122 [Term] id: CHEBI:39373 name: (1R)-trans-imiprothrin def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." [] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-OCCSQVGLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:961275 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:39100 is_a: CHEBI:50351 [Term] id: CHEBI:39389 name: imiprothrin alt_id: CHEBI:39371 alt_id: CHEBI:31693 def: "Mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers." [] synonym: "Imiprothrin" EXACT [KEGG DRUG:] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01889 "KEGG DRUG" xref: ChemIDplus:72963-72-5 "CAS Registry Number" is_a: CHEBI:51454 is_a: CHEBI:55370 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39372 relationship: has_part CHEBI:39373 relationship: has_functional_parent CHEBI:3680 [Term] id: CHEBI:39405 name: (1R)-trans-phenothrin def: "A phenothrin that has formula C23H26O3." [] synonym: "3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenothrin [(1R)-trans- isomer]" RELATED [ChEBI:] synonym: "C23H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNFWQZLDJGRLK-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2337978 "Beilstein Registry Number" is_a: CHEBI:34916 relationship: has_functional_parent CHEBI:39100 [Term] id: CHEBI:39102 name: (-)-trans-chrysanthemic acid def: "A trans-chrysanthemic acid that has formula C10H16O2." [] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "l-trans-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(-)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1862973 "Beilstein Registry Number" xref: Beilstein:4904352 "Beilstein Registry Number" xref: ChemIDplus:2259-14-5 "CAS Registry Number" is_a: CHEBI:39101 relationship: is_enantiomer_of CHEBI:39100 [Term] id: CHEBI:39120 name: (-)-trans-allethrin def: "A trans-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-DRXWIORDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7113139 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39102 is_a: CHEBI:39117 [Term] id: CHEBI:39121 name: (-)-trans-(R)-allethrin def: "A (-)-trans-allethrin that has formula C19H26O3." [] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-USXIJHARSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214672 "Beilstein Registry Number" is_a: CHEBI:39120 relationship: is_enantiomer_of CHEBI:39115 [Term] id: CHEBI:39122 name: (-)-trans-(S)-allethrin def: "A (-)-trans-allethrin that has formula C19H26O3." [] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-BHYGNILZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214673 "Beilstein Registry Number" is_a: CHEBI:39120 relationship: is_enantiomer_of CHEBI:39119 [Term] id: CHEBI:39117 name: trans-allethrin synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 relationship: has_functional_parent CHEBI:39101 [Term] id: CHEBI:39103 name: cis-chrysanthemic acid synonym: "chrysanthemic acid dl-cis-form" RELATED [ChemIDplus:] synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:2935-23-1 "CAS Registry Number" xref: Beilstein:3196386 "Beilstein Registry Number" is_a: CHEBI:3680 [Term] id: CHEBI:39104 name: (+)-cis-chrysanthemic acid def: "A cis-chrysanthemic acid that has formula C10H16O2." [] synonym: "(1R-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-(+)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-chrysanthemumic acid" RELATED [ChemIDplus:] synonym: "(+)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(1R)-cis-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4662487 "Beilstein Registry Number" xref: ChemIDplus:26771-11-9 "CAS Registry Number" xref: ChemIDplus:2043420 "Beilstein Registry Number" is_a: CHEBI:39103 relationship: is_enantiomer_of CHEBI:39105 [Term] id: CHEBI:39135 name: (+)-cis-allethrin def: "A cis-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-NZEUDUFCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7113138 "Beilstein Registry Number" is_a: CHEBI:39134 relationship: has_functional_parent CHEBI:39104 [Term] id: CHEBI:39136 name: (+)-cis-(S)-allethrin def: "A (+)-cis-allethrin that has formula C19H26O3." [] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-XIRDDKMYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2059863 "Beilstein Registry Number" is_a: CHEBI:39135 relationship: is_enantiomer_of CHEBI:39140 [Term] id: CHEBI:39137 name: (+)-cis-(R)-allethrin def: "A (+)-cis-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-UAGQMJEPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214669 "Beilstein Registry Number" is_a: CHEBI:39135 relationship: is_enantiomer_of CHEBI:39139 [Term] id: CHEBI:39372 name: (1R)-cis-imiprothrin def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." [] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:39104 is_a: CHEBI:50351 [Term] id: CHEBI:39105 name: (-)-cis-chrysanthemic acid def: "A cis-chrysanthemic acid that has formula C10H16O2." [] synonym: "(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(-)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(-)-cis-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2326292 "Beilstein Registry Number" xref: ChemIDplus:26771-06-2 "CAS Registry Number" is_a: CHEBI:39103 relationship: is_enantiomer_of CHEBI:39104 [Term] id: CHEBI:39138 name: (-)-cis-allethrin def: "A cis-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-NZIKIWFDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39134 relationship: has_functional_parent CHEBI:39105 [Term] id: CHEBI:39139 name: (-)-cis-(S)-allethrin def: "A (-)-cis-allethrin that has formula C19H26O3." [] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-HYVNUMGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214671 "Beilstein Registry Number" is_a: CHEBI:39138 relationship: is_enantiomer_of CHEBI:39137 [Term] id: CHEBI:39140 name: (-)-cis-(R)-allethrin def: "A (-)-cis-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-DJIMGWMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214670 "Beilstein Registry Number" is_a: CHEBI:39138 relationship: is_enantiomer_of CHEBI:39136 [Term] id: CHEBI:39392 name: kadethrin def: "A thiolane that has formula C23H24O4S." [] synonym: "1R,cis-RU 15525" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "RU 15525" RELATED [ChemIDplus:] synonym: "C23H24O4S" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H]([C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1)\\C=C1/CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGWALRUNBSBTGI-QJLCOAGJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1605066 "Beilstein Registry Number" xref: ChemIDplus:58769-20-3 "CAS Registry Number" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:39105 is_a: CHEBI:24129 is_a: CHEBI:48224 [Term] id: CHEBI:3093 name: bifenthrin def: "A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol." [] synonym: "Biphenthrin" RELATED [ChemIDplus:] synonym: "(2-methyl-[1,1'-biphenyl]-3-yl)methyl rel-(1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bifenthrin" EXACT [KEGG COMPOUND:] synonym: "C23H22ClF3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMFRMAHOUUJSGP-IRHGGOMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8512305 "Beilstein Registry Number" xref: CiteXplore:21360666 "PubMed citation" xref: CiteXplore:20563640 "PubMed citation" xref: CiteXplore:21520766 "PubMed citation" xref: CiteXplore:21503692 "PubMed citation" xref: CiteXplore:21370390 "PubMed citation" xref: CiteXplore:21246035 "PubMed citation" xref: CiteXplore:21635642 "PubMed citation" xref: KEGG COMPOUND:C10980 "KEGG COMPOUND" xref: ChemIDplus:82657-04-3 "CAS Registry Number" xref: CiteXplore:21770011 "PubMed citation" xref: CiteXplore:21104824 "PubMed citation" xref: CiteXplore:21819079 "PubMed citation" xref: CiteXplore:21718662 "PubMed citation" xref: KEGG COMPOUND:82657-04-3 "CAS Registry Number" xref: CiteXplore:21563678 "PubMed citation" xref: CiteXplore:21735922 "PubMed citation" xref: CiteXplore:19950221 "PubMed citation" xref: CiteXplore:21394881 "PubMed citation" relationship: has_functional_parent CHEBI:39103 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 is_a: CHEBI:33308 is_a: CHEBI:51454 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:34572 name: allethrin def: "A cyclopropane that has formula C19H26O3." [] synonym: "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate" RELATED [ChemIDplus:] synonym: "Allethrin" EXACT [KEGG COMPOUND:] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bioallethrin" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14337 "KEGG COMPOUND" xref: ChemIDplus:584-79-2 "CAS Registry Number" xref: ChEMBL:1313106 "ChEMBL COMPOUND" xref: KEGG COMPOUND:584-79-2 "CAS Registry Number" xref: NIST Chemistry WebBook:584-79-2 "CAS Registry Number" xref: Beilstein:2294836 "Beilstein Registry Number" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:51454 [Term] id: CHEBI:39134 name: cis-allethrin synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 [Term] id: CHEBI:8811 name: resmethrin def: "A cyclopropane that has formula C22H26O3." [] synonym: "Resmethrin" EXACT [KEGG COMPOUND:] synonym: "5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "C22H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEMKTZHHVJILDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1351757 "Beilstein Registry Number" xref: ChEMBL:1320393 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10991 "KEGG COMPOUND" xref: KEGG COMPOUND:10453-86-8 "CAS Registry Number" xref: ChemIDplus:10453-86-8 "CAS Registry Number" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:3680 relationship: has_role CHEBI:33286 is_a: CHEBI:24129 is_a: CHEBI:51454 [Term] id: CHEBI:39280 name: bioresmethrin def: "A resmethrin that has formula C22H26O3." [] synonym: "5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "1R-trans-Resemethrin" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-trans-Resmethrin" RELATED [ChemIDplus:] synonym: "Biobenzyfuroline" RELATED [ChemIDplus:] synonym: "C22H26O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEMKTZHHVJILDY-UXHICEINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28434-01-7 "CAS Registry Number" is_a: CHEBI:8811 relationship: has_role CHEBI:39116 is_a: CHEBI:24129 [Term] id: CHEBI:31450 name: cyphenothrin def: "A cyclopropane that has formula C24H25NO3." [] synonym: "Cyphenothrin" EXACT [KEGG COMPOUND:] synonym: "d.d-T-Cyphenothrin" RELATED [KEGG DRUG:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12962 "KEGG COMPOUND" xref: Beilstein:2904235 "Beilstein Registry Number" xref: ChemIDplus:39515-40-7 "CAS Registry Number" xref: KEGG DRUG:D01511 "KEGG DRUG" xref: KEGG COMPOUND:39515-40-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:3680 relationship: has_role CHEBI:39116 relationship: has_role CHEBI:33286 is_a: CHEBI:51454 [Term] id: CHEBI:39341 name: (1R)-trans-cyphenothrin def: "A cyphenothrin that has formula C24H25NO3." [] synonym: "cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyphenothrin [(1R)-trans- isomers]" RELATED [ChEBI:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-QFMSAKRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2709106 "Beilstein Registry Number" is_a: CHEBI:31450 [Term] id: CHEBI:39342 name: (1R)-trans-(alphaR)-cyphenothrin def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-FSSWDIPSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39341 [Term] id: CHEBI:39343 name: (1R)-trans-(alphaS)-cyphenothrin def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-VSKRKVRLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3039535 "Beilstein Registry Number" is_a: CHEBI:39341 [Term] id: CHEBI:39391 name: prallethrin def: "A cyclopropane that has formula C19H24O3." [] synonym: "d,d-T80-Prallethrin" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SMKRKQBMYOFFMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23031-36-9 "CAS Registry Number" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:3680 relationship: has_role CHEBI:33286 is_a: CHEBI:51454 [Term] id: CHEBI:39397 name: tetramethrin def: "A phthalimide insecticide that has formula C19H25NO4." [] synonym: "Neopinamin" RELATED [ChemIDplus:] synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBMCYHAMVGWJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7696-12-0 "CAS Registry Number" xref: ChEMBL:1252050 "ChEMBL COMPOUND" xref: Beilstein:1547171 "Beilstein Registry Number" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:39398 is_a: CHEBI:51454 [Term] id: CHEBI:39399 name: (1R)-tetramethrin def: "A tetramethrin that has formula C19H25NO4." [] synonym: "tetramethrin [(1R)- isomers]" RELATED [ChEBI:] synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBMCYHAMVGWJQ-LOACHALJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1547172 "Beilstein Registry Number" is_a: CHEBI:39397 [Term] id: CHEBI:39404 name: (EZ)-(1R)-empenthrin def: "A cyclopropane that has formula C18H26O2." [] synonym: "1-ethynyl-2-methylpent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26O2" RELATED FORMULA [ChEBI:] synonym: "CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/t14?,15?,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUGWDVYLFSETPE-GPANFISMSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:3680 relationship: has_role CHEBI:39116 is_a: CHEBI:51454 [Term] id: CHEBI:34916 name: phenothrin def: "A cyclopropane that has formula C23H26O3." [] synonym: "Sumithrin" RELATED [KEGG COMPOUND:] synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "Phenothrin" EXACT [KEGG COMPOUND:] synonym: "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNFWQZLDJGRLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14387 "KEGG COMPOUND" xref: KEGG COMPOUND:26002-80-2 "CAS Registry Number" xref: ChemIDplus:26002-80-2 "CAS Registry Number" xref: Beilstein:2160930 "Beilstein Registry Number" xref: ChEMBL:846768 "ChEMBL COMPOUND" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:51454 [Term] id: CHEBI:39286 name: 2,2-dichloro-1-phenylcyclopropanecarboxylic acid def: "An organochlorine compound that has formula C10H8Cl2O2." [] synonym: "2,2-dichloro-1-phenylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CC1(Cl)Cl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YCXKWZHLCOEWAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2265747 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:36683 [Term] id: CHEBI:39308 name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid def: "An organochlorine compound that has formula C8H10Cl2O2." [] synonym: "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Cl2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLMLSUSAKZVFOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55701-05-8 "CAS Registry Number" xref: Beilstein:2046523 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:36683 [Term] id: CHEBI:34911 name: permethrin def: "A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups." [] synonym: "permethrin" RELATED INN [ChemIDplus:] synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Permethrin" EXACT [KEGG COMPOUND:] synonym: "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester" RELATED [ChemIDplus:] synonym: "C21H20Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17140720 "PubMed citation" xref: CiteXplore:19079720 "PubMed citation" xref: CiteXplore:21235202 "PubMed citation" xref: CiteXplore:20960224 "PubMed citation" xref: CiteXplore:17220085 "PubMed citation" xref: CiteXplore:21251955 "PubMed citation" xref: CiteXplore:21485369 "PubMed citation" xref: CiteXplore:21352824 "PubMed citation" xref: Reaxys:5765325 "Reaxys Registry Number" xref: CiteXplore:19090765 "PubMed citation" xref: CiteXplore:16599165 "PubMed citation" xref: CiteXplore:11082455 "PubMed citation" xref: CiteXplore:19278716 "PubMed citation" xref: KEGG COMPOUND:C14388 "KEGG COMPOUND" xref: CiteXplore:17451859 "PubMed citation" xref: CiteXplore:21240732 "PubMed citation" xref: KEGG COMPOUND:52645-53-1 "CAS Registry Number" xref: Wikipedia:Permethrin "Wikipedia" xref: CiteXplore:18692543 "PubMed citation" xref: CiteXplore:18274958 "PubMed citation" xref: CiteXplore:15966049 "PubMed citation" xref: CiteXplore:14617103 "PubMed citation" xref: CiteXplore:21809414 "PubMed citation" xref: CiteXplore:17980950 "PubMed citation" xref: CiteXplore:15663293 "PubMed citation" xref: CiteXplore:19343362 "PubMed citation" xref: CiteXplore:21133424 "PubMed citation" xref: ChemIDplus:52645-53-1 "CAS Registry Number" xref: CiteXplore:19962303 "PubMed citation" xref: CiteXplore:16481707 "PubMed citation" xref: CiteXplore:21812972 "PubMed citation" xref: CiteXplore:21069313 "PubMed citation" xref: CiteXplore:21756140 "PubMed citation" xref: CiteXplore:18570364 "PubMed citation" xref: CiteXplore:17597311 "PubMed citation" xref: CiteXplore:18723882 "PubMed citation" xref: CiteXplore:15599112 "PubMed citation" xref: CiteXplore:16423402 "PubMed citation" xref: CiteXplore:12419701 "PubMed citation" xref: CiteXplore:19835699 "PubMed citation" xref: ChEMBL:521902 "ChEMBL COMPOUND" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_functional_parent CHEBI:39308 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:38956 is_a: CHEBI:51454 is_a: CHEBI:50351 [Term] id: CHEBI:62521 name: trans-permethrin def: "Permithrin in which the 2,2-dichlorovinyl group and the carboxylate ester group are in a trans-configuration." [] is_a: CHEBI:34911 [Term] id: CHEBI:62523 name: (-)-trans-permethrin def: "trans-Permethrin with configuration 1S,3R." [] synonym: "(-)-trans-permethrin" EXACT [UniProt:] synonym: "3-phenoxybenzyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1S-trans-Permethrin" RELATED [ChemIDplus:] synonym: "C21H20Cl2O3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLPVAHGXHCWKJ-PKOBYXMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15123619 "PubMed citation" xref: CiteXplore:19581484 "PubMed citation" xref: MetaCyc:CPD-13112 "MetaCyc" xref: ChEMBL:698362 "ChEMBL COMPOUND" xref: ChemIDplus:54774-47-9 "CAS Registry Number" is_a: CHEBI:62521 [Term] id: CHEBI:32253 name: transfluthrin def: "A carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol." [] synonym: "(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "Transfluthrin" EXACT [KEGG COMPOUND:] synonym: "2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12Cl2F4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDVNRFNDOPPVQJ-HQJQHLMTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:118712-89-3 "CAS Registry Number" xref: Beilstein:8349003 "Beilstein Registry Number" xref: CiteXplore:16552726 "PubMed citation" xref: CiteXplore:21377505 "PubMed citation" xref: Patent:WO2011030122 "Patent" xref: CiteXplore:21736273 "PubMed citation" xref: Patent:WO2010075965 "Patent" xref: KEGG COMPOUND:C13410 "KEGG COMPOUND" xref: ChemIDplus:118712-89-3 "CAS Registry Number" xref: CiteXplore:10414789 "PubMed citation" xref: Reaxys:8349003 "Reaxys Registry Number" xref: CiteXplore:20410569 "PubMed citation" relationship: has_role CHEBI:39116 relationship: has_functional_parent CHEBI:39308 is_a: CHEBI:33308 is_a: CHEBI:51454 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:62528 name: (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid def: "3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid with configuration 1S,3R." [] synonym: "(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3R)-3-(2',2'-Dichlorvinyl)-2,2-dimethylcyclopropancarbonsaeure" RELATED [ChEBI:] synonym: "(-)-trans-(1S,3R)-2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylic acid" RELATED [ChEBI:] synonym: "(1R-trans)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S)-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChEBI:] synonym: "2,2-Dimethyl-3-trans-(beta,beta-dichlorvinyl)cyclopropancarbonsaeure" RELATED [ChEBI:] synonym: "C8H10Cl2O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLMLSUSAKZVFOA-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15123619 "PubMed citation" xref: CiteXplore:19581484 "PubMed citation" xref: ChemIDplus:55701-03-6 "CAS Registry Number" is_a: CHEBI:39308 relationship: is_conjugate_acid_of CHEBI:62531 [Term] id: CHEBI:39319 name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid def: "An organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position." [] synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT [ChEBI:] synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClF3O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVZAYWHHVLPBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1969652 "Beilstein Registry Number" xref: ChemIDplus:74609-46-4 "CAS Registry Number" xref: Reaxys:1969652 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:25384 [Term] id: CHEBI:9430 name: tefluthrin def: "An organofluorine insecticide that has formula C17H14ClF7O2." [] synonym: "Tefluthrin" EXACT [KEGG COMPOUND:] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3RS)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8?,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-GPCIZFCYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:79538-32-2 "CAS Registry Number" xref: ChemIDplus:79538-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C10992 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39319 relationship: has_role CHEBI:39116 relationship: has_part CHEBI:39395 relationship: has_part CHEBI:39396 relationship: has_role CHEBI:33286 is_a: CHEBI:38804 is_a: CHEBI:25705 [Term] id: CHEBI:39344 name: cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid def: "An organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position." [] synonym: "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Br2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDIQXIJPQWLFSD-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63597-73-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:37141 is_a: CHEBI:25384 [Term] id: CHEBI:39355 name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid def: "A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents." [] synonym: "2,2,3,3-tetramethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SFHVXKNMCGSLAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15641-58-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:25384 [Term] id: CHEBI:39353 name: fenpropathrin def: "A cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." [] synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Meothrin" RELATED [ChemIDplus:] synonym: "(+-)-fenpropathrin" RELATED [ChemIDplus:] synonym: "C22H23NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQUXKZZNEFRCAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10552511 "PubMed citation" xref: CiteXplore:18808096 "PubMed citation" xref: Patent:DE2231312 "Patent" xref: Beilstein:2673776 "Beilstein Registry Number" xref: KEGG COMPOUND:C18411 "KEGG COMPOUND" xref: CiteXplore:21181490 "PubMed citation" xref: CiteXplore:21727000 "PubMed citation" xref: CiteXplore:21381771 "PubMed citation" xref: ChemIDplus:39515-41-8 "CAS Registry Number" xref: CiteXplore:21503692 "PubMed citation" xref: CiteXplore:20640937 "PubMed citation" xref: Patent:US3835176 "Patent" xref: CiteXplore:12952428 "PubMed citation" xref: CiteXplore:21052987 "PubMed citation" xref: CiteXplore:21370394 "PubMed citation" xref: ChEMBL:569661 "ChEMBL COMPOUND" xref: Reaxys:2673776 "Reaxys Registry Number" xref: CiteXplore:21785877 "PubMed citation" xref: CiteXplore:21404693 "PubMed citation" xref: CiteXplore:8571384 "PubMed citation" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 relationship: has_role CHEBI:33286 relationship: has_functional_parent CHEBI:39355 is_a: CHEBI:35618 is_a: CHEBI:50351 [Term] id: CHEBI:39401 name: (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid def: "An organobromine compound that has formula C8H10Br4O2." [] synonym: "(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Br4O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSBCUTLTLUSECJ-OVEKKEMJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6314309 "Beilstein Registry Number" is_a: CHEBI:37141 relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:50351 name: cyclopropanecarboxylate ester synonym: "cyclopropanecarboxylate ester" EXACT [ChEBI:] synonym: "cyclopropanecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:39309 name: (1R)-cis-(alphaS)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-CVAIRZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8351885 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39313 is_a: CHEBI:50351 [Term] id: CHEBI:39310 name: (1S)-trans-(alphaR)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-ZAAXVRCTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8351888 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39312 is_a: CHEBI:50351 [Term] id: CHEBI:39312 name: (1R)-trans-(alphaS)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-ZTNFWEORSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10109483 "Beilstein Registry Number" xref: ChEMBL:1311707 "ChEMBL COMPOUND" relationship: is_enantiomer_of CHEBI:39310 is_a: CHEBI:50351 [Term] id: CHEBI:39327 name: (1S)-cis-(alphaR)-cyhalothrin def: "A cyclopropanecarboxylate ester that has formula C23H19ClF3NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-RDDWSQKMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 [Term] id: CHEBI:39313 name: (1S)-cis-(alphaR)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-MOXGXCLJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10109485 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39309 is_a: CHEBI:50351 [Term] id: CHEBI:39335 name: (1S)-cis-(alphaR)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-WSTZPKSXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8161284 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39336 is_a: CHEBI:50351 [Term] id: CHEBI:39336 name: (1R)-cis-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-NSHGMRRFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8515821 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39335 is_a: CHEBI:50351 [Term] id: CHEBI:39337 name: (1S)-trans-(alphaR)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-CMKODMSKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8347984 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39338 is_a: CHEBI:50351 [Term] id: CHEBI:39338 name: (1R)-trans-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-GGPKGHCWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2228067 "Beilstein Registry Number" xref: Beilstein:8515823 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:39337 is_a: CHEBI:50351 [Term] id: CHEBI:39339 name: (1S)-cis-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-QWFCFKBJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8347982 "Beilstein Registry Number" is_a: CHEBI:50351 [Term] id: CHEBI:39340 name: (1S)-trans-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-NLWGTHIKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10104901 "Beilstein Registry Number" is_a: CHEBI:50351 [Term] id: CHEBI:39395 name: (Z)-(1R)-cis-tefluthrin def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." [] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-UKSCLKOJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 [Term] id: CHEBI:39396 name: (Z)-(1R)-trans-tefluthrin def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." [] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-OVGMLNDJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 [Term] id: CHEBI:39091 name: acrinathrin def: "A cyclopropanecarboxylate ester that has formula C26H21F6NO5." [] synonym: "Acrinathrin" EXACT [ChemIDplus:] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-en-1-yl}cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21F6NO5" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFSVIMMRPNPFK-WEQBUNFVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101007-06-1 "CAS Registry Number" xref: Beilstein:9301805 "Beilstein Registry Number" relationship: has_role CHEBI:39116 relationship: has_role CHEBI:39259 is_a: CHEBI:50351 relationship: has_functional_parent CHEBI:39258 is_a: CHEBI:37143 [Term] id: CHEBI:30632 name: loganic acid alt_id: CHEBI:6512 alt_id: CHEBI:25068 def: "A cyclopentapyran that has formula C16H24O10." [] synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Loganic acid" EXACT [KEGG COMPOUND:] synonym: "C16H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22255-40-9 "CAS Registry Number" xref: ChEMBL:711093 "ChEMBL COMPOUND" xref: Beilstein:4887090 "Beilstein Registry Number" xref: KEGG COMPOUND:22255-40-9 "CAS Registry Number" xref: KEGG COMPOUND:C01512 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:38606 is_a: CHEBI:24278 relationship: is_conjugate_acid_of CHEBI:18052 [Term] id: CHEBI:19098 name: 1-pyrrolinecarboxylic acid synonym: "1-pyrrolinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:23763 [Term] id: CHEBI:16352 name: 4-hydroxy-1-pyrroline-2-carboxylic acid alt_id: CHEBI:684 alt_id: CHEBI:19094 alt_id: CHEBI:11296 def: "A 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position." [] synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Pyrroline-4-hydroxy-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-1-pyrroline-2-carboxylic acid" EXACT [UniProt:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CN=C(C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471742 "Beilstein Registry Number" xref: KEGG COMPOUND:C04282 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57745 is_a: CHEBI:19098 [Term] id: CHEBI:1372 name: 1-pyrroline-5-carboxylic acid def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO2." [] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydro-2H-Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:111941 "Beilstein Registry Number" xref: KEGG COMPOUND:C04322 "KEGG COMPOUND" xref: ChEMBL:743047 "ChEMBL COMPOUND" xref: ChemIDplus:2906-39-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:15893 is_a: CHEBI:19098 [Term] id: CHEBI:371 name: (S)-1-pyrroline-5-carboxylic acid def: "A 1-pyrroline-5-carboxylic acid that has formula C5H7NO2." [] synonym: "1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(S)-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "L-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9254517 "Beilstein Registry Number" xref: KEGG COMPOUND:C03912 "KEGG COMPOUND" is_a: CHEBI:1372 relationship: is_conjugate_acid_of CHEBI:17388 relationship: is_enantiomer_of CHEBI:36750 [Term] id: CHEBI:6151 name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." [] synonym: "L-1-Pyrroline-3-hydroxy-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-L-1-pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04281 "KEGG COMPOUND" xref: Beilstein:3947 "Beilstein Registry Number" is_a: CHEBI:27391 relationship: is_enantiomer_of CHEBI:37005 relationship: has_functional_parent CHEBI:371 relationship: is_conjugate_acid_of CHEBI:62612 [Term] id: CHEBI:36750 name: (R)-1-pyrroline-5-carboxylic acid def: "The (R)-enantiomer of 1-pyrroline-5-carboxylic acid." [] synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8760341 "Beilstein Registry Number" is_a: CHEBI:1372 relationship: is_enantiomer_of CHEBI:371 relationship: is_conjugate_acid_of CHEBI:58667 [Term] id: CHEBI:36761 name: 1-pyrroline-2-carboxylic acid alt_id: CHEBI:216985 alt_id: CHEBI:683 alt_id: CHEBI:10540 def: "The product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond." [] synonym: "1-Pyrroline-2-carboxylic acid" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Pyrroline-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "delta1-Pyrroline 2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:108538 "Beilstein Registry Number" xref: ChEMBL:121299 "ChEMBL COMPOUND" xref: ChemIDplus:2139-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C03564 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17425 is_a: CHEBI:19098 [Term] id: CHEBI:27391 name: 1-pyrroline-3-hydroxy-5-carboxylic acid alt_id: CHEBI:21186 def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO3." [] synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CC(N=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:121071 "Beilstein Registry Number" xref: ChEBI:C04281 "KEGG COMPOUND" is_a: CHEBI:19098 relationship: is_conjugate_acid_of CHEBI:58509 [Term] id: CHEBI:37005 name: (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." [] synonym: "(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27391 relationship: is_enantiomer_of CHEBI:6151 [Term] id: CHEBI:26454 name: pyrrolecarboxylic acid def: "Any pyrrole carrying a single carboxylic acid group." [] synonym: "pyrrolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:26455 [Term] id: CHEBI:36751 name: pyrrole-2-carboxylic acid alt_id: CHEBI:8684 alt_id: CHEBI:26453 def: "A pyrrolecarboxylic acid that has formula C5H5NO2." [] synonym: "2-pyrrolecarboxylic acid" RELATED [ChemIDplus:] synonym: "pyrrole-2-carboxylic acid" EXACT [NIST Chemistry WebBook:] synonym: "PCA" RELATED [NIST Chemistry WebBook:] synonym: "1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:634-97-9 "CAS Registry Number" xref: Beilstein:80825 "Beilstein Registry Number" xref: NIST Chemistry WebBook:634-97-9 "CAS Registry Number" xref: ChEMBL:586266 "ChEMBL COMPOUND" xref: Gmelin:101562 "Gmelin Registry Number" xref: KEGG COMPOUND:C05942 "KEGG COMPOUND" is_a: CHEBI:26454 relationship: is_conjugate_acid_of CHEBI:27660 [Term] id: CHEBI:62212 name: 5-hydroxypyrrole-2-carboxylic acid def: "A pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position." [] synonym: "5-hydroxy-1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAJSFWNJRLTBCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26454 relationship: is_conjugate_acid_of CHEBI:62210 [Term] id: CHEBI:28987 name: abietic acid alt_id: CHEBI:22143 alt_id: CHEBI:2363 def: "An abietane diterpenoid that has formula C20H30O2." [] synonym: "7,13-abietadien-18-oic acid" RELATED [ChemIDplus:] synonym: "sylvic acid" RELATED [ChemIDplus:] synonym: "13-isopropylpodocarpa-7,13-dien-15-oic acid" RELATED [ChemIDplus:] synonym: "(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid" RELATED [ChEBI:] synonym: "abieta-7,13-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abietic acid" EXACT [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:514-10-3 "CAS Registry Number" xref: Gmelin:114879 "Gmelin Registry Number" xref: Beilstein:2221451 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104050001 "LIPID MAPS instance" xref: ChEMBL:213013 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06087 "KEGG COMPOUND" xref: KEGG COMPOUND:514-10-3 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:35680 is_a: CHEBI:36762 is_a: CHEBI:25384 relationship: has_role CHEBI:26619 [Term] id: CHEBI:29571 name: dehydroabietic acid def: "An abietane diterpenoid that has formula C20H28O2." [] synonym: "Dehydroabietic acid" EXACT [KEGG COMPOUND:] synonym: "13-Isopropylpodocarpa-8,11,13-trien-15-oic acid" RELATED [KEGG COMPOUND:] synonym: "Dehydroabietate" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Abieta-8,11,13-trien-18-oic acid" RELATED [KEGG COMPOUND:] synonym: "(-)-Dehydroabietic acid" RELATED [KEGG COMPOUND:] synonym: "abieta-8,11,13-trien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12078 "KEGG COMPOUND" xref: KEGG COMPOUND:1740-19-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1740-19-8 "CAS Registry Number" xref: Beilstein:2059290 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104050005 "LIPID MAPS instance" xref: ChemIDplus:1740-19-8 "CAS Registry Number" xref: ChEMBL:111026 "ChEMBL COMPOUND" is_a: CHEBI:36762 is_a: CHEBI:25384 is_a: CHEBI:38032 relationship: has_functional_parent CHEBI:28987 relationship: is_conjugate_acid_of CHEBI:58621 [Term] id: CHEBI:22456 name: alpha-ionylideneacetic acid is_a: CHEBI:36758 is_a: CHEBI:25384 [Term] id: CHEBI:22152 name: 2-cis-abscisic acid def: "A member abscisic acids of the class of in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry." [] synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido abscisico" RELATED [ChEBI:] synonym: "Abscisinsaeure" RELATED [ChEBI:] synonym: "Abszisinsaeure" RELATED [ChEBI:] synonym: "acide abscissique" RELATED [ChEBI:] synonym: "abscisic acid" RELATED [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-LXGGSRJLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:449233 "ChEMBL COMPOUND" xref: Beilstein:2698956 "Beilstein Registry Number" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:62071 is_a: CHEBI:62431 [Term] id: CHEBI:28937 name: (-)-abscisic acid alt_id: CHEBI:18679 alt_id: CHEBI:18769 alt_id: CHEBI:72 def: "The (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally." [] synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [ChEBI:] synonym: "(R)-abscisic acid" RELATED [ChEBI:] synonym: "(-)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "(-)-ABA" RELATED [KEGG COMPOUND:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-QHFMCZIYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2698958 "Beilstein Registry Number" xref: KEGG COMPOUND:C11060 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:2365 is_a: CHEBI:22152 relationship: has_role CHEBI:26158 [Term] id: CHEBI:2365 name: (+)-abscisic acid alt_id: CHEBI:158341 def: "The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold." [] synonym: "(S)-(+)-abscisic acid" RELATED [ChemIDplus:] synonym: "(+)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "(+)-S-ABA" RELATED [ChEBI:] synonym: "Abscisic acid" RELATED [KEGG COMPOUND:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "abscisin II" RELATED [ChemIDplus:] synonym: "(+)-(S)-ABA" RELATED [ChEBI:] synonym: "2-cis,4-trans-abscisic acid" RELATED [ChemIDplus:] synonym: "ABA" RELATED [ChemIDplus:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-YKALOCIXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" xref: ChemIDplus:21293-29-8 "CAS Registry Number" xref: CiteXplore:19898420 "PubMed citation" xref: CiteXplore:17741533 "PubMed citation" xref: Beilstein:2130328 "Beilstein Registry Number" xref: CiteXplore:19956245 "PubMed citation" xref: KEGG COMPOUND:21293-29-8 "CAS Registry Number" xref: CiteXplore:12114582 "PubMed citation" xref: Reaxys:2130328 "Reaxys Registry Number" xref: Beilstein:4190247 "Beilstein Registry Number" xref: ChEMBL:17582774 "PubMed citation" xref: ChEMBL:16169217 "PubMed citation" xref: ChEMBL:10915053 "PubMed citation" is_a: CHEBI:22152 relationship: is_enantiomer_of CHEBI:28937 relationship: has_role CHEBI:26158 relationship: is_conjugate_acid_of CHEBI:37569 [Term] id: CHEBI:22151 name: (+)-abscisic acid beta-D-glucopyranosyl ester def: "A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose." [] synonym: "(+)-abscisyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "ABA-beta-GE" RELATED [ChEBI:] synonym: "(+)-beta-D-glucopyranosyl abscisate" RELATED [ChEBI:] synonym: "abscisic acid 1'-O-beta-glucoside" RELATED [ChEBI:] synonym: "(+)-S-ABA-beta-GE" RELATED [ChEBI:] synonym: "1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(S)-ABA-beta-GE" RELATED [ChEBI:] synonym: "C21H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVPIMVSSMJFPS-VTEUUMMASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12114582 "PubMed citation" xref: Reaxys:7394092 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:2365 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:62436 [Term] id: CHEBI:62436 name: (+)-abscisic acid D-glucopyranosyl ester def: "A carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose." [] synonym: "(+)-S-ABA-GE" RELATED [ChEBI:] synonym: "ABA-GE" RELATED [ChEBI:] synonym: "(+)-(S)-ABA-GE" RELATED [ChEBI:] synonym: "C21H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVPIMVSSMJFPS-VONZRBOSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12114582 "PubMed citation" is_a: CHEBI:24278 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:2365 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:20805 name: (+)-8'-hydroxyabscisic acid def: "The 8'-hydroxylated derivative of (+)-abscisic acid." [] synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFORCKFTWHFAR-ZSIFGTMLSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:22152 is_a: CHEBI:36758 relationship: is_conjugate_acid_of CHEBI:58490 [Term] id: CHEBI:20803 name: 8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid relationship: has_functional_parent CHEBI:22152 is_a: CHEBI:25384 [Term] id: CHEBI:28205 name: phaseic acid alt_id: CHEBI:8042 alt_id: CHEBI:25946 def: "An apo carotenoid sesquiterpenoid that has formula C15H20O5." [] synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Phaseic acid" RELATED [JCBN:] synonym: "Phaseic acid" EXACT [KEGG COMPOUND:] synonym: "C15H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZGYIFFQBZWOLJ-UUZREKTLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5373535 "PubMed citation" xref: CiteXplore:16662852 "PubMed citation" xref: CiteXplore:16666353 "PubMed citation" xref: CiteXplore:5373536 "PubMed citation" xref: CiteXplore:10456320 "PubMed citation" xref: CiteXplore:16663564 "PubMed citation" xref: CiteXplore:16661176 "PubMed citation" xref: CiteXplore:19888743 "PubMed citation" xref: CiteXplore:15971290 "PubMed citation" xref: CiteXplore:15381416 "PubMed citation" xref: CiteXplore:14663585 "PubMed citation" xref: CiteXplore:16663536 "PubMed citation" xref: CiteXplore:16665009 "PubMed citation" xref: CiteXplore:12081536 "PubMed citation" xref: KEGG COMPOUND:24394-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C09707 "KEGG COMPOUND" is_a: CHEBI:36758 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:62069 relationship: has_role CHEBI:25212 [Term] id: CHEBI:23758 name: dihydrophaseic acid 4-O-beta-D-glucoside def: "A beta-D-glucoside that has formula C21H32O10." [] synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O10" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHVHDDICOEBTQ-WTZDRGJSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6896853 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 is_a: CHEBI:22798 [Term] id: CHEBI:29013 name: fusidic acid alt_id: CHEBI:5201 alt_id: CHEBI:24133 def: "A steroid antibiotic that has formula C31H48O6." [] synonym: "Ramycin" RELATED [ChemIDplus:] synonym: "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucidin acid" RELATED [ChemIDplus:] synonym: "Fusidine" RELATED [ChemIDplus:] synonym: "Fusidic acid" EXACT [KEGG COMPOUND:] synonym: "C31H48O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0106040001 "LIPID MAPS instance" xref: Beilstein:2197692 "Beilstein Registry Number" xref: KEGG DRUG:D04281 "KEGG DRUG" xref: ChemIDplus:6990-06-3 "CAS Registry Number" xref: Beilstein:5672885 "Beilstein Registry Number" xref: ChEMBL:472428 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06694 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:25384 is_a: CHEBI:36835 is_a: CHEBI:19129 is_a: CHEBI:35915 relationship: has_role CHEBI:48001 is_a: CHEBI:26761 [Term] id: CHEBI:31597 name: biphenyl-4-ylacetic acid def: "A biphenyl that has formula C14H12O2." [] synonym: "4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "Felbinac" RELATED [ChemIDplus:] synonym: "Dolinac" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethylbiphenyl" RELATED [ChemIDplus:] synonym: "4-biphenylylacetic acid" RELATED [ChemIDplus:] synonym: "p-biphenylylacetic acid" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)Cc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZAKQDHEVVFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5728-52-9 "CAS Registry Number" xref: ChEMBL:251923 "ChEMBL COMPOUND" xref: KEGG DRUG:D01675 "KEGG DRUG" xref: ChemIDplus:1211592 "Beilstein Registry Number" is_a: CHEBI:22888 is_a: CHEBI:25384 [Term] id: CHEBI:38305 name: gibberellin monocarboxylic acid synonym: "gibberellin monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:38307 name: imidazolyl carboxylic acid synonym: "imidazolyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:24780 [Term] id: CHEBI:28380 name: 1-methylimidazol-4-ylacetic acid alt_id: CHEBI:20134 alt_id: CHEBI:645 alt_id: CHEBI:19064 is_a: CHEBI:38307 [Term] id: CHEBI:27248 name: urocanic acid def: "An imidazolyl carboxylic acid that has formula C6H6N2O2." [] synonym: "3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-imidazol-4-ylacrylic acid" RELATED [ChemIDplus:] synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104-98-3 "CAS Registry Number" xref: Beilstein:8128219 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:27247 is_a: CHEBI:38307 [Term] id: CHEBI:30818 name: cis-urocanic acid def: "An urocanic acid that has formula C6H6N2O2." [] synonym: "(Z)-imidazole-4-acrylic acid" RELATED [ChemIDplus:] synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-urocanic acid" EXACT [ChemIDplus:] synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81404 "Beilstein Registry Number" xref: ChemIDplus:7699-35-6 "CAS Registry Number" xref: ChEMBL:840610 "ChEMBL COMPOUND" is_a: CHEBI:27248 relationship: is_conjugate_acid_of CHEBI:30819 [Term] id: CHEBI:30817 name: trans-urocanic acid alt_id: CHEBI:9899 alt_id: CHEBI:46392 def: "An urocanic acid that has formula C6H6N2O2." [] synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "trans-urocanic acid" EXACT [ChemIDplus:] synonym: "Urocanic acid" RELATED [KEGG COMPOUND:] synonym: "(2E)-3-(1H-imidazol-4-yl)acrylic acid" RELATED [PDBeChem:] synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81403 "Beilstein Registry Number" xref: ChEMBL:798952 "ChEMBL COMPOUND" xref: Beilstein:81405 "Beilstein Registry Number" xref: ChemIDplus:3465-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C00785 "KEGG COMPOUND" xref: KEGG COMPOUND:104-98-3 "CAS Registry Number" xref: PDBeChem:URO "PDBeChem" is_a: CHEBI:27248 relationship: is_conjugate_acid_of CHEBI:17771 [Term] id: CHEBI:38306 name: imidazole-4-carboxylic acid synonym: "imidazole-4-carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:38307 [Term] id: CHEBI:28280 name: 5-aminoimidazole-4-carboxylic acid alt_id: CHEBI:20545 alt_id: CHEBI:2029 def: "An imidazole-4-carboxylic acid compound having an amino substituent at the 5-position." [] synonym: "5-amino-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "5-Amino-4-imidazole carboxylate" RELATED [KEGG COMPOUND:] synonym: "C4H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWCLNQLPYQVWAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:775713 "Beilstein Registry Number" xref: KEGG COMPOUND:C05516 "KEGG COMPOUND" is_a: CHEBI:38306 is_a: CHEBI:22512 [Term] id: CHEBI:28416 name: 5-hydroxyimidazole-4-acetic acid alt_id: CHEBI:12131 alt_id: CHEBI:236 alt_id: CHEBI:18587 def: "An imidazole-4-carboxylic acid that has formula C5H6N2O3." [] synonym: "(5-hydroxy-1H-imidazol-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-Hydroxyimidazole)-4-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxy-4-imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1nc[nH]c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUKSLQXRSAEOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38306 relationship: is_conjugate_acid_of CHEBI:58565 [Term] id: CHEBI:16974 name: imidazol-4-ylacetic acid alt_id: CHEBI:24777 alt_id: CHEBI:5875 alt_id: CHEBI:12017 alt_id: CHEBI:14435 alt_id: CHEBI:24776 def: "An imidazole-4-carboxylic acid that has formula C5H6N2O2." [] synonym: "1H-Imidazole-4-acetic acid" RELATED [ChemIDplus:] synonym: "1H-imidazol-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4(5)-Imidazoleacetate" RELATED [ChemIDplus:] synonym: "4-Imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "Imidazoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "Imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147003 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02835 "KEGG COMPOUND" xref: KEGG COMPOUND:645-65-8 "CAS Registry Number" is_a: CHEBI:38306 relationship: is_conjugate_acid_of CHEBI:57969 [Term] id: CHEBI:44061 name: 2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole def: "An imidazolyl carboxylic acid comprising an imidazole core with carboxymethyl, aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively." [] synonym: "{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)c1nc(C)c(O)n1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYCBVEGTLQBIBF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MDO "PDBeChem" is_a: CHEBI:38307 [Term] id: CHEBI:38328 name: oxazolinecarboxylic acid synonym: "oxazolinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:38327 [Term] id: CHEBI:38336 name: dithiolanecarboxylic acid synonym: "dithiolanecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:39192 [Term] id: CHEBI:38610 name: indolecarboxylic acid synonym: "indolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:25384 [Term] id: CHEBI:28365 name: 2,3-dihydro-5,6-dihydroxyindole-2-carboxylic acid alt_id: CHEBI:19490 alt_id: CHEBI:1032 is_a: CHEBI:23781 is_a: CHEBI:38610 [Term] id: CHEBI:45094 name: 3-cyclohexyl-1-[2-(methyl\{[(3R)-1-methylpiperidin-3-yl]methyl\}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid is_a: CHEBI:38610 is_a: CHEBI:26151 [Term] id: CHEBI:38667 name: purinemonocarboxylic acid synonym: "purinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:30881 name: xanthine-8-carboxylic acid alt_id: CHEBI:27319 alt_id: CHEBI:10060 def: "A purinemonocarboxylic acid that has formula C6H4N4O4." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VRZJGNXBSRQZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03314 "KEGG COMPOUND" is_a: CHEBI:38667 relationship: has_functional_parent CHEBI:15318 relationship: is_conjugate_acid_of CHEBI:16806 [Term] id: CHEBI:63093 name: purine-6-carboxylic acid def: "A purinemonocarboxylic acid that consists of purine having the carboxy group located at position 6." [] synonym: "9H-purine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Purin-6-carbonsaeure" RELATED [ChEBI:] synonym: "7(9)H-purine-6-carboxylic acid" RELATED [ChEBI:] synonym: "6-carboxypurine" RELATED [ChEBI:] synonym: "1H-purine-6-carboxylic acid" RELATED [ChEBI:] synonym: "C6H4N4O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=CIEQXUBLKKQRIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:610875 "Reaxys Registry Number" is_a: CHEBI:38667 [Term] id: CHEBI:26512 name: quinolinemonocarboxylic acid synonym: "quinolinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26513 is_a: CHEBI:25384 [Term] id: CHEBI:18386 name: quinaldic acid alt_id: CHEBI:26488 alt_id: CHEBI:14999 alt_id: CHEBI:45416 alt_id: CHEBI:1276 alt_id: CHEBI:19776 def: "A quinolinemonocarboxylic acid having the carboxy group at the 2-position." [] synonym: "2-Chinolincarbonsaeure" RELATED [ChEBI:] synonym: "2-carboxyquinoline" RELATED [ChemIDplus:] synonym: "Chinaldinsaeure" RELATED [ChEBI:] synonym: "quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINALDIC ACID" EXACT [PDBeChem:] synonym: "2-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-Quinolinecarboxylate" RELATED [KEGG COMPOUND:] synonym: "Quinaldic acid" EXACT [KEGG COMPOUND:] synonym: "Quinaldinic acid" RELATED [KEGG COMPOUND:] synonym: "Quinaldate" RELATED [KEGG COMPOUND:] synonym: "quinoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:143145 "Gmelin Registry Number" xref: ChemIDplus:93-10-7 "CAS Registry Number" xref: Beilstein:126322 "Beilstein Registry Number" xref: ChEMBL:742098 "ChEMBL COMPOUND" xref: PDBeChem:QND "PDBeChem" xref: KEGG COMPOUND:93-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C06325 "KEGG COMPOUND" xref: NIST Chemistry WebBook:93-10-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:19775 is_a: CHEBI:26512 [Term] id: CHEBI:18344 name: kynurenic acid alt_id: CHEBI:20378 alt_id: CHEBI:1841 alt_id: CHEBI:14495 def: "A hydroxyquinoline that has formula C10H7NO3." [] synonym: "4-hydroxyquinaldic acid" RELATED [ChemIDplus:] synonym: "4-hydroxyquinaldinic acid" RELATED [ChemIDplus:] synonym: "Kynurensaeure" RELATED [ChEBI:] synonym: "4-Hydroxy-2-chinolincarbonsaeure" RELATED [ChEBI:] synonym: "4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-quinolinecarboxylic acid" RELATED [ChEBI:] synonym: "Kynurenate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-2-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Kynurenic acid" EXACT [KEGG COMPOUND:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:147451 "Beilstein Registry Number" xref: ChEMBL:178306 "ChEMBL COMPOUND" xref: ChemIDplus:492-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01717 "KEGG COMPOUND" xref: KEGG COMPOUND:492-27-3 "CAS Registry Number" is_a: CHEBI:38774 relationship: is_conjugate_acid_of CHEBI:58454 is_a: CHEBI:26512 [Term] id: CHEBI:17109 name: 7,8-dihydro-7,8-dihydroxykynurenic acid alt_id: CHEBI:20766 alt_id: CHEBI:12243 alt_id: CHEBI:2249 def: "The 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid." [] synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-7,8-dihydroxykynurenate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=Cc2c(O)cc(nc2C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLAWHKBFIBTIBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01249 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18344 relationship: is_conjugate_acid_of CHEBI:58015 is_a: CHEBI:26512 [Term] id: CHEBI:17508 name: 7,8-dihydroxykynurenic acid alt_id: CHEBI:20771 alt_id: CHEBI:12247 alt_id: CHEBI:2253 def: "A quinolinemonocarboxylic acid that has formula C10H7NO5." [] synonym: "4,7,8-trihydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydroxykynurenate" RELATED [KEGG COMPOUND:] synonym: "C10H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c2ccc(O)c(O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPRWJJYCBNAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:407716 "Beilstein Registry Number" xref: KEGG COMPOUND:C01111 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18344 is_a: CHEBI:26512 relationship: is_conjugate_acid_of CHEBI:58171 [Term] id: CHEBI:18311 name: quinoline-4-carboxylic acid alt_id: CHEBI:1930 alt_id: CHEBI:26511 alt_id: CHEBI:15008 def: "A quinolinemonocarboxylic acid that has formula C10H7NO2." [] synonym: "quinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Quinoline-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Cinchonic acid" RELATED [KEGG COMPOUND:] synonym: "quinoline-4-carboxylic acid" EXACT [ChEBI:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMSRUREDGBWKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5224 "Beilstein Registry Number" xref: Gmelin:408550 "Gmelin Registry Number" xref: KEGG COMPOUND:486-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C06414 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58440 is_a: CHEBI:26512 [Term] id: CHEBI:35720 name: enrofloxacin def: "A quinolinemonocarboxylic acid that has formula C19H22FN3O3." [] synonym: "Baytril" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Enrofloxacin" EXACT [ChemIDplus:] synonym: "C19H22FN3O3" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93106-60-6 "CAS Registry Number" xref: ChEMBL:115521 "ChEMBL COMPOUND" relationship: has_role CHEBI:33282 relationship: has_role CHEBI:35610 is_a: CHEBI:26512 is_a: CHEBI:23765 is_a: CHEBI:37143 is_a: CHEBI:46845 is_a: CHEBI:46848 [Term] id: CHEBI:9212 name: sparfloxacin def: "A quinolinemonocarboxylic acid that has formula C19H22F2N4O3." [] synonym: "Sparfloxacin" EXACT [KEGG COMPOUND:] synonym: "cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22F2N4O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+" RELATED InChI [ChEBI:] synonym: "InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07662 "KEGG COMPOUND" xref: ChemIDplus:3658018 "Beilstein Registry Number" xref: ChEMBL:165351 "ChEMBL COMPOUND" xref: Wikipedia:Sparfloxacin "Wikipedia" xref: ChemIDplus:110871-86-8 "CAS Registry Number" xref: KEGG COMPOUND:110871-86-8 "CAS Registry Number" is_a: CHEBI:23765 is_a: CHEBI:26512 is_a: CHEBI:37143 is_a: CHEBI:46848 [Term] id: CHEBI:100241 name: ciprofloxacin alt_id: CHEBI:3717 alt_id: CHEBI:102718 alt_id: CHEBI:41638 def: "Quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively." [] synonym: "ciprofloxacin" EXACT [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "ciprofloxacine" RELATED INN [ChemIDplus:] synonym: "ciprofloxacin" RELATED INN [ChemIDplus:] synonym: "ciprofloxacinum" RELATED INN [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "ciprofloxacino" RELATED INN [ChemIDplus:] synonym: "Ciprofloxacin" EXACT [KEGG COMPOUND:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid" RELATED [PDBeChem:] synonym: "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C17H18FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85721-33-1 "CAS Registry Number" xref: Beilstein:3568352 "Beilstein Registry Number" xref: ChEMBL:10397494 "PubMed citation" xref: Patent:US4670444 "Patent" xref: DrugBank:DB00537 "DrugBank" xref: ChEMBL:10737746 "PubMed citation" xref: Wikipedia:Ciprofloxacin "Wikipedia" xref: Patent:DE3142854 "Patent" xref: KEGG DRUG:D00186 "KEGG DRUG" xref: KEGG COMPOUND:85721-33-1 "CAS Registry Number" relationship: has_role CHEBI:35441 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:50750 is_a: CHEBI:46848 is_a: CHEBI:23765 is_a: CHEBI:36709 is_a: CHEBI:37143 is_a: CHEBI:26512 [Term] id: CHEBI:52045 name: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid def: "A quinolinemonocarboxylic acid that has formula C10H7NO3." [] synonym: "2-oxocinchoninic acid" RELATED [ChEBI:] synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C16715 "KEGG COMPOUND" xref: Beilstein:154678 "Beilstein Registry Number" is_a: CHEBI:26512 relationship: is_conjugate_acid_of CHEBI:58878 [Term] id: CHEBI:5280 name: gatifloxacin alt_id: CHEBI:101712 def: "Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "AM 1155" RELATED [KEGG COMPOUND:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "C19H22FN3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07661 "KEGG COMPOUND" xref: Patent:US4980470 "Patent" xref: Beilstein:7445861 "Beilstein Registry Number" xref: KEGG DRUG:D08011 "KEGG DRUG" xref: DrugBank:DB01044 "DrugBank" xref: DrugBank:112811-59-3 "CAS Registry Number" xref: ChemIDplus:112811-59-3 "CAS Registry Number" xref: Patent:EP230295 "Patent" xref: KEGG COMPOUND:112811-59-3 "CAS Registry Number" xref: Wikipedia:Gatifloxacin "Wikipedia" xref: Gmelin:2281206 "Gmelin Registry Number" xref: ChEMBL:18304818 "PubMed citation" xref: ChEMBL:12620077 "PubMed citation" xref: ChEMBL:17296740 "PubMed citation" xref: ChEMBL:17325221 "PubMed citation" xref: ChEMBL:12190308 "PubMed citation" xref: ChEMBL:12873512 "PubMed citation" xref: ChEMBL:7473575 "PubMed citation" xref: ChEMBL:17116666 "PubMed citation" xref: ChEMBL:17933535 "PubMed citation" xref: ChEMBL:17043111 "PubMed citation" xref: ChEMBL:10737746 "PubMed citation" xref: ChEMBL:17387152 "PubMed citation" xref: ChEMBL:16337791 "PubMed citation" xref: ChEMBL:16759086 "PubMed citation" xref: ChEMBL:17804222 "PubMed citation" xref: ChEMBL:17220425 "PubMed citation" xref: ChEMBL:17261623 "PubMed citation" xref: ChEMBL:17276057 "PubMed citation" xref: ChEMBL:18078756 "PubMed citation" xref: ChEMBL:16078842 "PubMed citation" xref: ChEMBL:15125930 "PubMed citation" xref: ChEMBL:17043131 "PubMed citation" xref: ChEMBL:17157008 "PubMed citation" xref: ChEMBL:17116668 "PubMed citation" xref: ChEMBL:15911273 "PubMed citation" xref: ChEMBL:12904069 "PubMed citation" xref: ChEMBL:16554151 "PubMed citation" xref: ChEMBL:17064062 "PubMed citation" xref: ChEMBL:17960928 "PubMed citation" xref: ChEMBL:15745831 "PubMed citation" is_a: CHEBI:26512 is_a: CHEBI:46848 is_a: CHEBI:37143 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:50750 [Term] id: CHEBI:53562 name: (S)-gatifloxacin def: "The (S)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9090393 "Beilstein Registry Number" xref: DrugBank:DB01044 "DrugBank" xref: ChEMBL:521359 "ChEMBL COMPOUND" is_a: CHEBI:5280 relationship: is_enantiomer_of CHEBI:53560 [Term] id: CHEBI:53560 name: (R)-gatifloxacin def: "The (R)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01044 "DrugBank" xref: ChEMBL:521061 "ChEMBL COMPOUND" is_a: CHEBI:5280 relationship: is_enantiomer_of CHEBI:53562 [Term] id: CHEBI:138856 name: oxolinic acid alt_id: CHEBI:7848 alt_id: CHEBI:44731 def: "A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo- and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions." [] synonym: "OA" RELATED [KEGG DRUG:] synonym: "oxolinic acid" RELATED INN [KEGG DRUG:] synonym: "acide oxolinique" RELATED INN [ChemIDplus:] synonym: "acidum oxolinicum" RELATED INN [ChemIDplus:] synonym: "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid" RELATED [ChemIDplus:] synonym: "acido oxolinico" RELATED INN [ChemIDplus:] synonym: "C13H11NO5" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:620635 "Beilstein Registry Number" xref: Patent:US3287458 "Patent" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:2609419 "Gmelin Registry Number" xref: KEGG DRUG:D02301 "KEGG DRUG" xref: ChemIDplus:14698-29-4 "CAS Registry Number" is_a: CHEBI:26512 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:23924 relationship: is_conjugate_acid_of CHEBI:59066 [Term] id: CHEBI:100246 name: norfloxacin alt_id: CHEBI:7629 def: "A synthetic fluoroquinolone with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase." [] synonym: "norfloxacinum" RELATED INN [ChemIDplus:] synonym: "1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "norfloxacin" RELATED INN [KEGG DRUG:] synonym: "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure" RELATED [ChemIDplus:] synonym: "norfloxacino" RELATED INN [ChemIDplus:] synonym: "norfloxacine" RELATED INN [ChemIDplus:] synonym: "NFLX" RELATED [KEGG DRUG:] synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1576626 "Gmelin Registry Number" xref: KEGG DRUG:D00210 "KEGG DRUG" xref: CiteXplore:6454381 "PubMed citation" xref: CiteXplore:6224685 "PubMed citation" xref: CiteXplore:6211142 "PubMed citation" xref: ChemIDplus:70458-96-7 "CAS Registry Number" xref: Patent:DE2840910 "Patent" xref: CiteXplore:3908074 "PubMed citation" xref: CiteXplore:6461606 "PubMed citation" xref: CiteXplore:3317294 "PubMed citation" xref: Wikipedia:Norfloxacin "Wikipedia" xref: DrugBank:DB01059 "DrugBank" xref: CiteXplore:6234465 "PubMed citation" xref: Beilstein:567897 "Beilstein Registry Number" xref: Patent:US4292317 "Patent" xref: Patent:BE863429 "Patent" xref: Patent:US4146719 "Patent" xref: KEGG COMPOUND:70458-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C06687 "KEGG COMPOUND" is_a: CHEBI:26512 is_a: CHEBI:46848 is_a: CHEBI:37143 is_a: CHEBI:23765 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:59517 [Term] id: CHEBI:116278 name: lomefloxacin alt_id: CHEBI:6517 def: "A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery." [] synonym: "Lomefloxacinum" RELATED [DrugBank:] synonym: "lomefloxacin" RELATED INN [ChemIDplus:] synonym: "1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "LFLX" RELATED [KEGG DRUG:] synonym: "Lomefloxacine" RELATED [DrugBank:] synonym: "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Lomefloxacino" RELATED [DrugBank:] synonym: "C17H19F2N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE3433924 "Patent" xref: CiteXplore:11195849 "PubMed citation" xref: DrugBank:DB00978 "DrugBank" xref: Beilstein:4210041 "Beilstein Registry Number" xref: Patent:US4528287 "Patent" xref: CiteXplore:3348607 "PubMed citation" xref: CiteXplore:3134843 "PubMed citation" xref: Wikipedia:Lomefloxacin "Wikipedia" xref: KEGG DRUG:D02318 "KEGG DRUG" xref: CiteXplore:3476021 "PubMed citation" xref: ChemIDplus:98079-51-7 "CAS Registry Number" xref: KEGG COMPOUND:C07078 "KEGG COMPOUND" xref: KEGG COMPOUND:98079-51-7 "CAS Registry Number" is_a: CHEBI:23765 is_a: CHEBI:37143 is_a: CHEBI:46848 is_a: CHEBI:26512 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:33231 [Term] id: CHEBI:63611 name: moxifloxacin alt_id: CHEBI:7007 def: "A quinolone that consits of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents." [] synonym: "1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "moxifloxacin" RELATED INN [ChemIDplus:] synonym: "Moxifloxacin" EXACT [KEGG COMPOUND:] synonym: "C21H24FN3O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:151096-09-2 "CAS Registry Number" xref: DrugBank:DB00218 "DrugBank" xref: ChEMBL:101788 "ChEMBL COMPOUND" xref: Patent:EP550903 "Patent" xref: Reaxys:8365827 "Reaxys Registry Number" xref: KEGG DRUG:D08237 "KEGG DRUG" xref: Wikipedia:Moxifloxacin "Wikipedia" xref: KEGG COMPOUND:C07663 "KEGG COMPOUND" is_a: CHEBI:26512 is_a: CHEBI:23765 is_a: CHEBI:37143 is_a: CHEBI:51454 is_a: CHEBI:63697 is_a: CHEBI:35618 relationship: has_role CHEBI:36047 relationship: is_conjugate_base_of CHEBI:63699 [Term] id: CHEBI:63965 name: 7-chlorokynurenic acid def: "A quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid." [] synonym: "7-Cl-KYNA" RELATED [ChEBI:] synonym: "7-CKA" RELATED [ChEBI:] synonym: "7-chloro-4-hydroxy-2-carboxyquinoline" RELATED [ChEBI:] synonym: "7-chloro-4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6ClNO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(O)c2ccc(Cl)cc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UAWVRVFHMOSAPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18000-24-3 "CAS Registry Number" xref: Reaxys:185645 "Reaxys Registry Number" xref: CiteXplore:11224142 "PubMed citation" xref: ChEMBL:216326 "ChEMBL COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:26512 relationship: has_role CHEBI:63726 relationship: has_role CHEBI:60797 [Term] id: CHEBI:38795 name: pteroic acids is_a: CHEBI:25384 is_a: CHEBI:26375 [Term] id: CHEBI:38794 name: pteroic acid alt_id: CHEBI:26378 synonym: "Pteroinsaeure" RELATED [ChEBI:] synonym: "Pteroic acid" EXACT [ChemIDplus:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:119-24-4 "CAS Registry Number" is_a: CHEBI:38795 relationship: is_conjugate_acid_of CHEBI:38793 [Term] id: CHEBI:4581 name: 7,8-dihydropteroic acid def: "A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid." [] synonym: "Dihydropteroinsaeure" RELATED [ChEBI:] synonym: "Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2134-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C00921 "KEGG COMPOUND" xref: Reaxys:1226443 "Reaxys Registry Number" xref: Beilstein:1226443 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:17839 relationship: has_functional_parent CHEBI:38794 is_a: CHEBI:38795 [Term] id: CHEBI:27623 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoic acid alt_id: CHEBI:8628 alt_id: CHEBI:45142 def: "A pteroic acid that has formula C14H12N6O3." [] synonym: "p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "Pteroic acid" RELATED [KEGG COMPOUND:] synonym: "PTEROIC ACID" RELATED [PDBeChem:] synonym: "C14H12N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:568723 "Beilstein Registry Number" xref: ChEMBL:334584 "ChEMBL COMPOUND" xref: ChemIDplus:119-24-4 "CAS Registry Number" xref: KEGG COMPOUND:119-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C07582 "KEGG COMPOUND" xref: PDBeChem:PT1 "PDBeChem" relationship: is_conjugate_base_of CHEBI:40856 relationship: is_conjugate_acid_of CHEBI:26376 is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:37055 relationship: is_tautomer_of CHEBI:37066 relationship: has_functional_parent CHEBI:18265 [Term] id: CHEBI:37055 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid def: "A pteroic acid that has formula C14H12N6O3." [] synonym: "4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid" RELATED [JCBN:] synonym: "pteroic acid" RELATED [JCBN:] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:325845 "Beilstein Registry Number" is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:27623 relationship: is_tautomer_of CHEBI:37066 relationship: has_functional_parent CHEBI:44992 relationship: is_conjugate_acid_of CHEBI:37078 [Term] id: CHEBI:37066 name: 4-\{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid def: "A pteroic acid that has formula C14H12N6O3." [] synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9723949 "Beilstein Registry Number" is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:27623 relationship: is_tautomer_of CHEBI:37055 [Term] id: CHEBI:23152 name: chlorophenoxyacetic acid is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:8075 is_a: CHEBI:35618 is_a: CHEBI:22712 is_a: CHEBI:36683 [Term] id: CHEBI:28854 name: (2,4-dichlorophenoxy)acetic acid alt_id: CHEBI:48791 alt_id: CHEBI:910 def: "A chlorophenoxyacetic acid that has formula C8H6Cl2O3." [] synonym: "Hedonal" RELATED [NIST Chemistry WebBook:] synonym: "Trinoxol" RELATED [NIST Chemistry WebBook:] synonym: "(2,4-Dichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "2,4-D" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "C8H6Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1214242 "Beilstein Registry Number" xref: ChEMBL:391099 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:94-75-7 "CAS Registry Number" xref: ChemIDplus:94-75-7 "CAS Registry Number" xref: Gmelin:51306 "Gmelin Registry Number" xref: PDBeChem:CFA "PDBeChem" xref: KEGG COMPOUND:94-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C03664 "KEGG COMPOUND" is_a: CHEBI:23152 relationship: has_role CHEBI:26841 relationship: is_conjugate_acid_of CHEBI:19351 relationship: has_role CHEBI:23582 relationship: has_role CHEBI:60576 [Term] id: CHEBI:27903 name: (2,4,5-trichlorophenoxy)acetic acid alt_id: CHEBI:897 def: "A chlorophenoxyacetic acid that has formula C8H5Cl3O3." [] synonym: "Esteron 245" RELATED [NIST Chemistry WebBook:] synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "Trioxone" RELATED [NIST Chemistry WebBook:] synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-T" RELATED [ChemIDplus:] synonym: "2,4,5-Trichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "2,4,5-Trichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H5Cl3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2055620 "Beilstein Registry Number" xref: Gmelin:434052 "Gmelin Registry Number" xref: ChEMBL:428210 "ChEMBL COMPOUND" xref: ChemIDplus:93-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:93-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07100 "KEGG COMPOUND" xref: KEGG COMPOUND:93-76-5 "CAS Registry Number" is_a: CHEBI:23152 relationship: has_role CHEBI:23582 relationship: is_conjugate_acid_of CHEBI:19331 relationship: has_role CHEBI:26841 relationship: has_role CHEBI:60576 [Term] id: CHEBI:1808 name: (4-chlorophenoxy)acetic acid def: "A chlorophenoxyacetic acid that has formula C8H7ClO3." [] synonym: "(p-chlorophenoxy)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "4-Chlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "4-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-CPA" RELATED [KEGG COMPOUND:] synonym: "(4-chlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "para-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-CPA" RELATED [ChemIDplus:] synonym: "C8H7ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122-88-3 "CAS Registry Number" xref: ChEMBL:395656 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:122-88-3 "CAS Registry Number" xref: Gmelin:397082 "Gmelin Registry Number" xref: KEGG COMPOUND:122-88-3 "CAS Registry Number" xref: ChemIDplus:1211804 "Beilstein Registry Number" xref: KEGG COMPOUND:C07088 "KEGG COMPOUND" is_a: CHEBI:23152 relationship: is_conjugate_acid_of CHEBI:28739 relationship: has_role CHEBI:60576 [Term] id: CHEBI:50099 name: (4-chloro-2-methylphenoxy)acetic acid def: "A chlorophenoxyacetic acid that has formula C9H9ClO3." [] synonym: "2,4-MCPA" RELATED [ChemIDplus:] synonym: "2-Methyl-4-chlorophenoxyacetic acid" RELATED [ChemIDplus:] synonym: "MCPA" RELATED [ChemIDplus:] synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-4-chlorphenoxyessigsaeure" RELATED [ChemIDplus:] synonym: "MCP" RELATED [ChemIDplus:] synonym: "((4-chloro-o-tolyl)oxy)acetic acid" RELATED [ChemIDplus:] synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Agroxone" RELATED BRAND_NAME [ChemIDplus:] synonym: "C9H9ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(Cl)ccc1OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKUVVPPKQRRBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:94-74-6 "CAS Registry Number" xref: Patent:GB573479 "Patent" xref: Patent:GB573510 "Patent" xref: NIST Chemistry WebBook:94-74-6 "CAS Registry Number" xref: Patent:US274810 "Patent" xref: ChEMBL:512511 "ChEMBL COMPOUND" xref: Beilstein:2051752 "Beilstein Registry Number" is_a: CHEBI:23152 relationship: has_role CHEBI:60576 relationship: has_role CHEBI:26841 [Term] id: CHEBI:393747 name: 3,4-dichlorophenoxyacetic acid def: "A chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines." [] synonym: "(3,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-DA" RELATED [ChemIDplus:] synonym: "C8H6Cl2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=SNYRXHULAWEECU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1969638 "Reaxys Registry Number" xref: ChemIDplus:588-22-7 "CAS Registry Number" is_a: CHEBI:23152 relationship: has_role CHEBI:60576 [Term] id: CHEBI:8075 name: phenoxyacetic acid def: "A monocarboxylic acid used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes." [] synonym: "phenoxacetic acid" RELATED [ChEBI:] synonym: "POA" RELATED [ChemIDplus:] synonym: "Phenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "Phenoxyessigsaeure" RELATED [ChEBI:] synonym: "phenoxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxyacetic acid" EXACT [KEGG COMPOUND:] synonym: "phenoxyethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122-59-8 "CAS Registry Number" xref: Beilstein:907949 "Beilstein Registry Number" xref: Gmelin:142730 "Gmelin Registry Number" xref: NIST Chemistry WebBook:122-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C02181 "KEGG COMPOUND" xref: KEGG COMPOUND:122-59-8 "CAS Registry Number" xref: CiteXplore:14687482 "PubMed citation" xref: ChEMBL:391546 "ChEMBL COMPOUND" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:38846 [Term] id: CHEBI:28953 name: 2-hydroxy-2H-benzo[h]chromene-2-carboxylic acid alt_id: CHEBI:19597 alt_id: CHEBI:1116 is_a: CHEBI:38920 is_a: CHEBI:25384 [Term] id: CHEBI:44725 name: dihydro-5-azaorotic acid alt_id: CHEBI:30862 alt_id: CHEBI:44723 def: "A 1,3,5-triazinane that has formula C4H5N3O4." [] synonym: "dihydro-5-azaorotic acid" EXACT [ChemIDplus:] synonym: "4,6-dioxo-1,3,5-triazinane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aza-5,6-dihydroorotic acid" RELATED [ChemIDplus:] synonym: "hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C4H5N3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFZLMWJJPULRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:167335 "Beilstein Registry Number" xref: ChemIDplus:499-09-2 "CAS Registry Number" xref: PDBeChem:OXC "PDBeChem" is_a: CHEBI:38779 is_a: CHEBI:25384 [Term] id: CHEBI:15425 name: proclavaminic acid alt_id: CHEBI:44967 alt_id: CHEBI:14888 alt_id: CHEBI:8437 alt_id: CHEBI:12883 def: "An azetidine that has formula C8H14N2O4." [] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid" RELATED [ChemIDplus:] synonym: "(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "proclavaminic acid" EXACT [UniProt:] synonym: "Proclavaminate" RELATED [KEGG COMPOUND:] synonym: "Proclavaminic acid" EXACT [KEGG COMPOUND:] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCINKPVAOXDJH-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3651348 "Beilstein Registry Number" xref: ChemIDplus:112240-59-2 "CAS Registry Number" xref: PDBeChem:PCV "PDBeChem" xref: KEGG COMPOUND:C06658 "KEGG COMPOUND" is_a: CHEBI:38777 is_a: CHEBI:25384 relationship: is_tautomer_of CHEBI:57302 [Term] id: CHEBI:29091 name: nocardicin E alt_id: CHEBI:14663 alt_id: CHEBI:25571 def: "A nocardicin that has formula C19H17N3O7." [] synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-HKHZIIAMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3598528 "Beilstein Registry Number" xref: ChemIDplus:63555-59-9 "CAS Registry Number" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:58610 is_a: CHEBI:25572 [Term] id: CHEBI:46634 name: carbapenemcarboxylic acid synonym: "carbapenemcarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:46633 [Term] id: CHEBI:615 name: 1-carbapenem-3-carboxylic acid def: "A carbapenemcarboxylic acid that has formula C7H7NO3." [] synonym: "2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbapenem-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "SQ 27860" RELATED [ChemIDplus:] synonym: "1-Carbapen-2-em-3-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(N1C(=O)C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSIMZHVOQZIAOY-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06669 "KEGG COMPOUND" xref: Beilstein:8832318 "Beilstein Registry Number" xref: ChemIDplus:82768-37-4 "CAS Registry Number" xref: ChEMBL:799916 "ChEMBL COMPOUND" is_a: CHEBI:46634 [Term] id: CHEBI:58998 name: carbapenem MM22383 def: "A carbapenem-3-carboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position." [] synonym: "(5R,6S)-2-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R,6S)-3-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "MM22383" RELATED [ChEBI:] synonym: "C13H16N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(S\\C=C\\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRPNUZWHFGSGRV-RZFSBTTISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3338858 "PubMed citation" xref: Beilstein:497581 "Beilstein Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:46634 [Term] id: CHEBI:46701 name: pyrrolidinemonocarboxylic acid synonym: "pyrrolidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:46767 [Term] id: CHEBI:44828 name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid is_a: CHEBI:46815 is_a: CHEBI:25384 [Term] id: CHEBI:26536 name: retinoic acid def: "A retinoid that has formula C20H28O2." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:15036 [Term] id: CHEBI:15367 name: all-trans-retinoic acid alt_id: CHEBI:8815 alt_id: CHEBI:45376 def: "A retinoic acid that has formula C20H28O2." [] synonym: "Stieva-A" RELATED BRAND_NAME [DrugBank:] synonym: "Retisol-A" RELATED BRAND_NAME [DrugBank:] synonym: "Vesanoid" RELATED BRAND_NAME [DrugBank:] synonym: "tretinoin" RELATED [ChemIDplus:] synonym: "Retin-A" RELATED BRAND_NAME [DrugBank:] synonym: "Renova" RELATED BRAND_NAME [DrugBank:] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ro 1-5488" RELATED [KEGG COMPOUND:] synonym: "AGN 100335" RELATED [KEGG COMPOUND:] synonym: "Tretinoine (French) (EINECS)" RELATED [KEGG COMPOUND:] synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoic acid" EXACT [KEGG COMPOUND:] synonym: "all-trans-Vitamin A1 acid" RELATED [KEGG COMPOUND:] synonym: "Vitamin A acid" RELATED [KEGG COMPOUND:] synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" RELATED [KEGG COMPOUND:] synonym: "beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "Tretin M" RELATED [KEGG COMPOUND:] synonym: "all-trans-beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "Acide retinoique (French) (DSL)" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A acid" RELATED [KEGG COMPOUND:] synonym: "trans-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "all-(E)-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Tretinoin" RELATED [KEGG COMPOUND:] synonym: "RETINOIC ACID" RELATED [PDBeChem:] synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-79-4 "CAS Registry Number" xref: Wikipedia:Tretinoin "Wikipedia" xref: DrugBank:DB00755 "DrugBank" xref: Beilstein:2057223 "Beilstein Registry Number" xref: ChEMBL:102208 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090019 "LIPID MAPS instance" xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" xref: KEGG COMPOUND:302-79-4 "CAS Registry Number" xref: PDBeChem:REA "PDBeChem" relationship: is_conjugate_acid_of CHEBI:35291 is_a: CHEBI:26536 [Term] id: CHEBI:63795 name: all-trans-4-hydroxyretinoic acid def: "A retinoid that consists of all-trans-retinoic acid bering a hydroxy substituent at position 4 on the cyclohexenyl ring." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-hydroxy-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [ChEBI:] synonym: "4-hydroxy-all-trans-retinoic acid" RELATED [HMDB:] synonym: "(7E,9E,11E,13E)-4-hydroxyretinoic acid" RELATED [ChEBI:] synonym: "4-hydroxy-(7E,9E,11E,13E)-retinoic acid" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid" RELATED [HMDB:] synonym: "4-hydroxyretinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=KGUMXGDKXYTTEY-FRCNGJHJSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB06254 "HMDB" xref: ChEMBL:853227 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090025 "LIPID MAPS instance" xref: KEGG COMPOUND:C16677 "KEGG COMPOUND" xref: ChemIDplus:66592-72-1 "CAS Registry Number" xref: Reaxys:2879131 "Reaxys Registry Number" is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:15367 relationship: has_role CHEBI:25212 [Term] id: CHEBI:46856 name: 11-cis-retinoic acid def: "A retinoic acid that has formula C20H28O2." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-retinoic acid" RELATED [JCBN:] synonym: "(11Z)-retinoic acid" RELATED [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-JPXMXQIXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01090024 "LIPID MAPS instance" xref: Beilstein:2622578 "Beilstein Registry Number" is_a: CHEBI:26536 [Term] id: CHEBI:6067 name: isotretinoin def: "A retinoic acid that has formula C20H28O2." [] synonym: "(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-cis-Vitamin A acid" RELATED [ChemIDplus:] synonym: "isotretinoine" RELATED INN [ChemIDplus:] synonym: "isotretinoino" RELATED [ChemIDplus:] synonym: "13-cis-retinoic acid" RELATED [JCBN:] synonym: "Neovitamin A acid" RELATED [ChemIDplus:] synonym: "Accutane" RELATED BRAND_NAME [DrugBank:] synonym: "Amnesteem" RELATED BRAND_NAME [DrugBank:] synonym: "(7E,9E,11E,13Z)-retinoic acid" RELATED [JCBN:] synonym: "Claravis" RELATED BRAND_NAME [DrugBank:] synonym: "isotretinoinum" RELATED INN [ChemIDplus:] synonym: "13-RA" RELATED [ChemIDplus:] synonym: "isotretinoin" RELATED INN [ChemIDplus:] synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4556518 "Patent" xref: Wikipedia:Isotretinoin "Wikipedia" xref: LIPID MAPS:LMPR01090021 "LIPID MAPS instance" xref: KEGG DRUG:D00348 "KEGG DRUG" xref: ChemIDplus:4759-48-2 "CAS Registry Number" xref: Beilstein:1885770 "Beilstein Registry Number" xref: ChEMBL:113928 "ChEMBL COMPOUND" xref: Patent:EP111325 "Patent" xref: DrugBank:DB00982 "DrugBank" is_a: CHEBI:26536 relationship: has_role CHEBI:50176 [Term] id: CHEBI:50648 name: 9-cis-retinoic acid alt_id: CHEBI:63793 def: "A retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry." [] synonym: "alitretinoine" RELATED INN [ChEBI:] synonym: "(7E,9Z,11E,13E)-retinoic acid" RELATED [ChEBI:] synonym: "9-cis-Tretinoin" RELATED [ChemIDplus:] synonym: "alitretinoinum" RELATED INN [ChEBI:] synonym: "alitretinoina" RELATED INN [ChEBI:] synonym: "(9cis)-retinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [IUPAC:] synonym: "9(Z)-Retinoic acid" RELATED [ChemIDplus:] synonym: "Panretin" RELATED BRAND_NAME [DrugBank:] synonym: "Alitretinoin" RELATED [KEGG DRUG:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12611604 "PubMed citation" xref: CiteXplore:16144296 "PubMed citation" xref: ChemIDplus:5300-03-8 "CAS Registry Number" xref: HMDB:HMDB02369 "HMDB" xref: Wikipedia:Alitretinoin "Wikipedia" xref: CiteXplore:17019405 "PubMed citation" xref: CiteXplore:15519497 "PubMed citation" xref: CiteXplore:15292987 "PubMed citation" xref: CiteXplore:7670094 "PubMed citation" xref: LIPID MAPS:LMPR01090022 "LIPID MAPS instance" xref: CiteXplore:18404486 "PubMed citation" xref: Reaxys:2057222 "Reaxys Registry Number" xref: CiteXplore:18400206 "PubMed citation" xref: CiteXplore:11978340 "PubMed citation" xref: CiteXplore:19678713 "PubMed citation" xref: CiteXplore:15217968 "PubMed citation" xref: CiteXplore:12882648 "PubMed citation" xref: CiteXplore:10684759 "PubMed citation" xref: ChEMBL:133216 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C15493 "KEGG COMPOUND" xref: KEGG DRUG:D02815 "KEGG DRUG" xref: DrugBank:DB00523 "DrugBank" relationship: has_role CHEBI:35610 is_a: CHEBI:26536 relationship: has_role CHEBI:63794 relationship: has_role CHEBI:25212 [Term] id: CHEBI:63802 name: 9-cis-4-hydroxyretinoic acid def: "A retinoid that consists of 9-cis-retinoic acid bering a hydroxy substituent at position 4 on the cyclohexenyl ring." [] synonym: "(9cis)-4-hydroxyretinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-9-cis-retinoic acid" RELATED [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)C(O)CCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=KGUMXGDKXYTTEY-NAXRMXIQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9576608 "Reaxys Registry Number" is_a: CHEBI:26537 relationship: has_functional_parent CHEBI:50648 [Term] id: CHEBI:46891 name: azetidinecarboxylic acid synonym: "azetidinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:38777 [Term] id: CHEBI:38108 name: azetidine-2-carboxylic acid def: "An azetidinecarboxylic acid that has formula C4H7NO2." [] synonym: "azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147299 "ChEMBL COMPOUND" xref: Beilstein:108467 "Beilstein Registry Number" xref: Beilstein:80680 "Beilstein Registry Number" is_a: CHEBI:46891 [Term] id: CHEBI:6198 name: (S)-azetidine-2-carboxylic acid def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." [] synonym: "(S)-azetidine-2-carboxylic acid" EXACT [ChemIDplus:] synonym: "(S)-2-azetidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "L-Azetidine 2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Azetidyl-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-Azetidine-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2133-34-8 "CAS Registry Number" xref: ChEMBL:747228 "ChEMBL COMPOUND" xref: Beilstein:80678 "Beilstein Registry Number" xref: Beilstein:3648544 "Beilstein Registry Number" xref: KEGG COMPOUND:2133-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C08267 "KEGG COMPOUND" is_a: CHEBI:38108 relationship: is_enantiomer_of CHEBI:38109 [Term] id: CHEBI:38115 name: (S,R,R)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2S)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6611716 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38114 relationship: has_functional_parent CHEBI:6198 [Term] id: CHEBI:17721 name: (S,S,S)-nicotianamine alt_id: CHEBI:7555 alt_id: CHEBI:14644 def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotianamine" RELATED [KEGG COMPOUND:] synonym: "C12H21N3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8163098 "Beilstein Registry Number" xref: ChemIDplus:34441-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C05324 "KEGG COMPOUND" xref: KEGG COMPOUND:34441-14-0 "CAS Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38113 relationship: has_functional_parent CHEBI:6198 relationship: is_tautomer_of CHEBI:58249 relationship: is_conjugate_acid_of CHEBI:62921 [Term] id: CHEBI:38109 name: (R)-azetidine-2-carboxylic acid def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." [] synonym: "(2R)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80679 "Beilstein Registry Number" xref: ChEMBL:1123062 "ChEMBL COMPOUND" is_a: CHEBI:38108 relationship: is_enantiomer_of CHEBI:6198 [Term] id: CHEBI:38113 name: (R,R,R)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2R)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6575168 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:17721 relationship: has_functional_parent CHEBI:38109 [Term] id: CHEBI:38114 name: (R,S,S)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2R)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-XHNCKOQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6281405 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38115 relationship: has_functional_parent CHEBI:38109 [Term] id: CHEBI:25427 name: mugineic acids synonym: "mugineic acid family phytosiderophores" RELATED [UniProt:] synonym: "MAs" RELATED [ChEBI:] relationship: has_role CHEBI:38155 is_a: CHEBI:27093 is_a: CHEBI:46891 [Term] id: CHEBI:25426 name: mugineic acid def: "An azetidinecarboxylic acid that is the parent of the class of mugineic acids." [] synonym: "4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-(3-Carboxypropylamino)-2-hydroxy-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRGEVKCJPPZIT-JBDRJPRFSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:69199-37-7 "CAS Registry Number" xref: Reaxys:5884020 "Reaxys Registry Number" xref: Beilstein:5884020 "Beilstein Registry Number" xref: Patent:KR20090078824 "Patent" xref: CiteXplore:21350950 "PubMed citation" xref: ChemIDplus:69199-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C15500 "KEGG COMPOUND" is_a: CHEBI:25427 relationship: is_conjugate_acid_of CHEBI:58505 [Term] id: CHEBI:38158 name: 3-hydroxymugineic acid def: "A mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position." [] synonym: "4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-HMA" RELATED [ChemIDplus:] synonym: "3-hydroxymugineic acid" EXACT [ChemIDplus:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-PQFOHKHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74235-23-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:25426 is_a: CHEBI:25427 [Term] id: CHEBI:20013 name: 3-epi-3-hydroxymugineic acid def: "A tricarboxylic acid that has formula C12H20N2O9." [] synonym: "4-[(2S,3S)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-epihydroxymugineic acid" RELATED [UniProt:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-LJASKYJCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5886036 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:25426 relationship: is_conjugate_acid_of CHEBI:58488 is_a: CHEBI:27093 [Term] id: CHEBI:19274 name: 2'-deoxymugineic acid def: "A tricarboxylic acid that has formula C12H20N2O7." [] synonym: "(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUZKLRTTYZOCSD-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5301911 "Beilstein Registry Number" xref: ChemIDplus:74235-24-8 "CAS Registry Number" xref: Beilstein:5301912 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:25426 relationship: is_conjugate_acid_of CHEBI:58487 is_a: CHEBI:27093 [Term] id: CHEBI:38159 name: 3-epi-3-hydroxy-2'-deoxymugineic acid def: "A mugineic acid that has formula C12H20N2O8." [] synonym: "(2S,3S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-3-hydroxyazetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-epihydroxy-2'-deoxymugineic acid" RELATED [UniProt:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYFTKWTXJZWBK-JBDRJPRFSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:25426 relationship: is_conjugate_acid_of CHEBI:58684 is_a: CHEBI:25427 [Term] id: CHEBI:38160 name: 3''-deamino-3''-oxonicotianamine def: "A mugineic acid that has formula C12H18N2O7." [] synonym: "(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBHIGYNXQIUQY-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7825879 "Beilstein Registry Number" is_a: CHEBI:25427 relationship: is_conjugate_acid_of CHEBI:58685 [Term] id: CHEBI:25520 name: nicotianamine def: "A mugineic acid that has formula C12H21N3O6." [] synonym: "1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34441-14-0 "CAS Registry Number" is_a: CHEBI:25427 [Term] id: CHEBI:46927 name: dioxanecarboxylic acid synonym: "dioxanecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:46926 is_a: CHEBI:25384 [Term] id: CHEBI:46471 name: (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is_a: CHEBI:38785 is_a: CHEBI:25477 is_a: CHEBI:46956 is_a: CHEBI:25384 [Term] id: CHEBI:1374 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid is_a: CHEBI:46969 is_a: CHEBI:25384 [Term] id: CHEBI:46978 name: thiazinemonocarboxylic acid synonym: "thiazinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:38326 [Term] id: CHEBI:44267 name: (2R)-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 [Term] id: CHEBI:41435 name: 2-[carboxy-(2-furan-2-yl-2-methoxyiminoacetylamino)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46975 is_a: CHEBI:46978 is_a: CHEBI:24129 [Term] id: CHEBI:43487 name: (2S)-2-\{(R)-carboxy[(2-thienylacetyl)amino]methyl\}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:45976 name: (4S)-2-\{(R)-carboxy-[(2-thien-2-ylacetyl)amino]methyl\}-5-methylene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:41453 name: (2R)-5-methyl-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:41484 name: (2R)-5-methylene-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:39073 name: 6-carboxyfluorescein def: "A monocarboxylic acid that has formula C21H12O7." [] synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-" RELATED [ChemIDplus:] synonym: "C21H12O7" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=BZTDTCNHAFUJOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3301-79-9 "CAS Registry Number" xref: Beilstein:54341 "Beilstein Registry Number" xref: ChEMBL:1137955 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:25384 [Term] id: CHEBI:48155 name: tetrahydrofurancarboxylic acid synonym: "tetrahydrofurancarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26912 is_a: CHEBI:25384 [Term] id: CHEBI:45960 name: (2S)-tetrahydrofuran-2-carboxylic acid is_a: CHEBI:48155 [Term] id: CHEBI:48345 name: pyrazinecarboxylic acid synonym: "pyrazinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:38314 is_a: CHEBI:25384 [Term] id: CHEBI:44596 name: (1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid is_a: CHEBI:48393 is_a: CHEBI:25384 [Term] id: CHEBI:48436 name: thiophenecarboxylic acid synonym: "thiophenecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:26961 [Term] id: CHEBI:48512 name: pyranmonocarboxylic acid synonym: "pyranmonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:26407 [Term] id: CHEBI:48652 name: 1,3-thiazolemonocarboxylic acid synonym: "1,3-thiazolemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:38418 [Term] id: CHEBI:44093 name: 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 is_a: CHEBI:24922 [Term] id: CHEBI:46226 name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 [Term] id: CHEBI:403 name: (S)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 is_a: CHEBI:37947 [Term] id: CHEBI:46230 name: 1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 [Term] id: CHEBI:17165 name: Photinus luciferin alt_id: CHEBI:8172 alt_id: CHEBI:22004 alt_id: CHEBI:12731 def: "A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position." [] synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "firefly luciferin" RELATED [ChemIDplus:] synonym: "(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "Photinus luciferin" EXACT [KEGG COMPOUND:] synonym: "C11H8N2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2591-17-5 "CAS Registry Number" xref: Gmelin:30484 "Gmelin Registry Number" xref: ChEMBL:117485 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02740 "KEGG COMPOUND" is_a: CHEBI:37947 is_a: CHEBI:48652 relationship: is_conjugate_acid_of CHEBI:58038 relationship: has_role CHEBI:25078 [Term] id: CHEBI:16792 name: oxidized Photinus luciferin alt_id: CHEBI:25744 alt_id: CHEBI:14711 alt_id: CHEBI:44633 alt_id: CHEBI:7829 def: "A Photinus luciferin that has formula C10H6N2O2S2." [] synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Photinus luciferin" EXACT [KEGG COMPOUND:] synonym: "C10H6N2O2S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(sc2c1)C1=NC(=O)CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJVOROULKOMTKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:919274 "Beilstein Registry Number" xref: KEGG COMPOUND:C03797 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57900 relationship: has_role CHEBI:25747 is_a: CHEBI:17165 [Term] id: CHEBI:48683 name: piperazinecarboxylic acid synonym: "piperazinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26144 is_a: CHEBI:25384 [Term] id: CHEBI:55357 name: (R)-piperazine-2-carboxylic acid def: "A piperazine-2-carboxylic acid having (R)-configuration." [] synonym: "(2R)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:791424 "ChEMBL COMPOUND" xref: Beilstein:6384611 "Beilstein Registry Number" is_a: CHEBI:48683 relationship: is_conjugate_acid_of CHEBI:55358 relationship: is_enantiomer_of CHEBI:55392 relationship: is_tautomer_of CHEBI:58917 [Term] id: CHEBI:55392 name: (S)-piperazine-2-carboxylic acid def: "A piperazine-2-carboxylic acid having (S)-configuration." [] synonym: "(2S)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7019323 "Beilstein Registry Number" xref: ChEMBL:791425 "ChEMBL COMPOUND" is_a: CHEBI:48683 relationship: is_enantiomer_of CHEBI:55357 relationship: is_conjugate_acid_of CHEBI:55393 relationship: is_tautomer_of CHEBI:58920 [Term] id: CHEBI:48691 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid def: "Propanoic acid in which one of the methyl hydrogens is substituted by a cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl group." [] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid" EXACT [UniProt:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionic acid" RELATED [ChEBI:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:60087 is_a: CHEBI:23469 [Term] id: CHEBI:10472 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." [] synonym: "cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:] synonym: "cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-IONNQARKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11588 "KEGG COMPOUND" is_a: CHEBI:48691 relationship: is_enantiomer_of CHEBI:48690 relationship: is_conjugate_acid_of CHEBI:60089 [Term] id: CHEBI:48690 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48691 relationship: is_enantiomer_of CHEBI:10472 relationship: is_conjugate_acid_of CHEBI:60088 [Term] id: CHEBI:48866 name: thiadiazolecarboxylic acid synonym: "thiadiazolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:38099 [Term] id: CHEBI:42691 name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid is_a: CHEBI:48866 [Term] id: CHEBI:48875 name: thiazolidinemonocarboxylic acid synonym: "thiazolidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35622 is_a: CHEBI:25384 [Term] id: CHEBI:39764 name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 [Term] id: CHEBI:42629 name: (2R,4S)-N-\{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl\}-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48875 is_a: CHEBI:22715 [Term] id: CHEBI:44840 name: (2R,4S)-2-[(1R)-1-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:38418 [Term] id: CHEBI:40985 name: (2R,4S)-2-[(1R)-1-\{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 [Term] id: CHEBI:61637 name: N,S-isopropylidene-D-penicillamine def: "A thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5." [] synonym: "(S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid" RELATED [ChEBI:] synonym: "(4S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO2S/c1-7(2)5(6(10)11)9-8(3,4)12-7/h5,9H,1-4H3,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILJCRVOHKUEEIW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:29041-38-1 "CAS Registry Number" xref: CiteXplore:11853687 "PubMed citation" xref: Reaxys:82303 "Reaxys Registry Number" xref: CiteXplore:11746950 "PubMed citation" is_a: CHEBI:48875 [Term] id: CHEBI:48895 name: thiazepinemonocarboxylic acid synonym: "thiazepinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:48893 is_a: CHEBI:25384 [Term] id: CHEBI:42441 name: (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:48895 is_a: CHEBI:35727 [Term] id: CHEBI:46458 name: (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:48895 is_a: CHEBI:48896 [Term] id: CHEBI:15424 name: dihydroclavaminic acid alt_id: CHEBI:14146 alt_id: CHEBI:12884 alt_id: CHEBI:4558 def: "A monocarboxylic acid that has formula C8H12N2O4." [] synonym: "(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroclavaminic acid" EXACT [UniProt:] synonym: "Dihydroclavaminic acid" EXACT [KEGG COMPOUND:] synonym: "Dihydroclavaminate" RELATED [KEGG COMPOUND:] synonym: "C8H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BONQGFBLZGPXMG-PIYBLCFFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6143854 "Beilstein Registry Number" xref: KEGG COMPOUND:C06659 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: is_tautomer_of CHEBI:57301 [Term] id: CHEBI:15423 name: clavaminic acid alt_id: CHEBI:14003 alt_id: CHEBI:3733 def: "A monocarboxylic acid that has formula C8H10N2O4." [] synonym: "(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "clavaminic acid" EXACT [UniProt:] synonym: "Clavaminic acid" EXACT [KEGG COMPOUND:] synonym: "Clavaminate" RELATED [KEGG COMPOUND:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)N1[C@H](C(O)=O)\\C(O2)=C\\CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHALSXZONOXGJ-WHJCQOFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3610424 "Beilstein Registry Number" xref: KEGG COMPOUND:C06660 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: is_tautomer_of CHEBI:57300 [Term] id: CHEBI:50730 name: montelukast alt_id: CHEBI:49756 alt_id: CHEBI:6992 def: "An alkyl sulfide that has formula C35H36ClNO3S." [] synonym: "MONTELUKAST" EXACT [PDBeChem:] synonym: "(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid" RELATED [ChemIDplus:] synonym: "1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid" RELATED [Patent:] synonym: "Montelukast" EXACT [KEGG COMPOUND:] synonym: "montelukast" RELATED INN [ChEBI:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H36ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147447 "ChEMBL COMPOUND" xref: Wikipedia:Montelukast "Wikipedia" xref: PDBeChem:MTK "PDBeChem" xref: Patent:EP1886997 "Patent" xref: KEGG COMPOUND:158966-92-8 "CAS Registry Number" xref: ChemIDplus:158966-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C07482 "KEGG COMPOUND" xref: Beilstein:7896575 "Beilstein Registry Number" xref: DrugBank:DB00471 "DrugBank" is_a: CHEBI:26513 relationship: has_role CHEBI:49159 is_a: CHEBI:25384 is_a: CHEBI:22327 relationship: is_conjugate_acid_of CHEBI:49165 relationship: has_role CHEBI:49167 [Term] id: CHEBI:33012 name: nocardicin F def: "A nocardicin that has formula C19H17N3O7." [] synonym: "(2R)-{(3S)-3-[(2E)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChemIDplus:] synonym: "O\\N=C(\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-ORWLQXDRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63598-46-9 "CAS Registry Number" xref: Beilstein:3598527 "Beilstein Registry Number" is_a: CHEBI:25572 is_a: CHEBI:25384 [Term] id: CHEBI:30863 name: 5-azaorotic acid def: "A 1,3,5-triazine that has formula C4H3N3O4." [] synonym: "oxonic acid" RELATED [ChemIDplus:] synonym: "1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYCJUAHISIHTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:400973 "ChEMBL COMPOUND" xref: Beilstein:383990 "Beilstein Registry Number" xref: ChemIDplus:937-13-3 "CAS Registry Number" is_a: CHEBI:26588 is_a: CHEBI:36588 is_a: CHEBI:25384 [Term] id: CHEBI:50396 name: naphthyloxyacetic acid synonym: "(naphthalenyloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:44588 name: 1-naphthyloxyacetic acid alt_id: CHEBI:33078 alt_id: CHEBI:44587 def: "A naphthyloxyacetic acid that has formula C12H10O3." [] synonym: "(1-naphthyloxy)acetic acid" RELATED [IUPAC:] synonym: "(1-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "(naphthalen-1-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthoxyacetic acid" RELATED [ChemIDplus:] synonym: "1-naphthyloxyacetic acid" EXACT [ChemIDplus:] synonym: "NAPHTHYLOXYACETIC ACID" RELATED [PDBeChem:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHRYSOFWKRRLMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797131 "ChEMBL COMPOUND" xref: Beilstein:1912165 "Beilstein Registry Number" xref: ChemIDplus:2976-75-2 "CAS Registry Number" xref: Gmelin:2157801 "Gmelin Registry Number" xref: PDBeChem:NOA "PDBeChem" relationship: has_functional_parent CHEBI:10319 is_a: CHEBI:50396 [Term] id: CHEBI:50397 name: 2-naphthyloxyacetic acid def: "A naphthyloxyacetic acid that has formula C12H10O3." [] synonym: "(naphthalen-2-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "beta-naphthoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-naphthoxyacetic acid" RELATED [ChemIDplus:] synonym: "O-(2-naphthyl)glycolic acid" RELATED [ChemIDplus:] synonym: "beta-naphthyloxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-NOXA" RELATED [NIST Chemistry WebBook:] synonym: "(beta-naphthalenyloxy)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2-naphthyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "NOXA" RELATED [ChemIDplus:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZCJYMOBWVJQGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1074148 "Beilstein Registry Number" xref: NIST Chemistry WebBook:120-23-0 "CAS Registry Number" xref: ChemIDplus:120-23-0 "CAS Registry Number" xref: ChEMBL:1212917 "ChEMBL COMPOUND" is_a: CHEBI:50396 [Term] id: CHEBI:50431 name: pre-putrebactin def: "A monocarboxylic acid that has formula C16H30N4O7." [] synonym: "4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30N4O7" RELATED FORMULA [ChEBI:] synonym: "NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=MMTPETIUERTJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:15957 name: stipitatic acid alt_id: CHEBI:9272 alt_id: CHEBI:15116 alt_id: CHEBI:26777 def: "A derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6." [] synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Stipitatate" RELATED [KEGG COMPOUND:] synonym: "stipitatic acid" EXACT [UniProt:] synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)cc(=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ANEBWDNUQVPSJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2723909 "Beilstein Registry Number" xref: ChemIDplus:4440-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01853 "KEGG COMPOUND" xref: KEGG COMPOUND:4440-39-5 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_parent_hydride CHEBI:37519 relationship: is_conjugate_acid_of CHEBI:57587 [Term] id: CHEBI:31174 name: adapalene def: "A polycyclic alkane that has formula C28H28O3." [] synonym: "adapalene" RELATED INN [ChemIDplus:] synonym: "adapaleno" RELATED INN [ChemIDplus:] synonym: "6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid" RELATED [ChemIDplus:] synonym: "Adaferin" RELATED BRAND_NAME [DrugBank:] synonym: "6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "adapalene" RELATED INN [ChEBI:] synonym: "Differine" RELATED BRAND_NAME [DrugBank:] synonym: "adapalenum" RELATED INN [ChemIDplus:] synonym: "C28H28O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106685-40-9 "CAS Registry Number" xref: DrugBank:DB00210 "DrugBank" xref: KEGG DRUG:D01112 "KEGG DRUG" xref: Patent:US4717720 "Patent" xref: Wikipedia:Adapalene "Wikipedia" xref: ChEMBL:344450 "ChEMBL COMPOUND" xref: Patent:EP199636 "Patent" is_a: CHEBI:35713 is_a: CHEBI:25384 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:35475 [Term] id: CHEBI:50173 name: all-trans-acitretin def: "An acitretin that has formula C21H26O3." [] synonym: "acitretin" RELATED INN [KEGG DRUG:] synonym: "(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid" RELATED [ChemIDplus:] synonym: "Acitretina" RELATED [ChemIDplus:] synonym: "(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid" RELATED [ChemIDplus:] synonym: "Acitretine" RELATED [ChemIDplus:] synonym: "Acitretinum" RELATED [ChemIDplus:] synonym: "Etretin" RELATED [ChemIDplus:] synonym: "Neotigason" RELATED BRAND_NAME [ChEBI:] synonym: "Soriatane" RELATED BRAND_NAME [DrugBank:] synonym: "C21H26O3" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-AQFIFDHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:269652 "ChEMBL COMPOUND" xref: Beilstein:2458933 "Beilstein Registry Number" xref: Patent:DE2414619 "Patent" xref: ChemIDplus:55079-83-9 "CAS Registry Number" xref: DrugBank:DB00459 "DrugBank" xref: KEGG DRUG:D02754 "KEGG DRUG" xref: Wikipedia:Acitretin "Wikipedia" xref: Patent:US4105681 "Patent" relationship: has_role CHEBI:50176 is_a: CHEBI:50172 is_a: CHEBI:26537 is_a: CHEBI:25384 [Term] id: CHEBI:50899 name: 3-cyclopentylpropionic acid alt_id: CHEBI:39989 def: "A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group." [] synonym: "cyclopentylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cyclopentanepropionic acid" RELATED [ChemIDplus:] synonym: "3-cyclopentylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclopentanepropanoic acid" RELATED [ChemIDplus:] synonym: "3-CYCLOPENTYL-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C8H14O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRPLANDPDWYOMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1929215 "Beilstein Registry Number" xref: ChemIDplus:140-77-2 "CAS Registry Number" xref: Reaxys:1929215 "Reaxys Registry Number" xref: NIST Chemistry WebBook:140-77-2 "CAS Registry Number" xref: ChEMBL:792534 "ChEMBL COMPOUND" is_a: CHEBI:25384 [Term] id: CHEBI:9463 name: testosterone cypionate def: "A sterol ester that has formula C27H40O3." [] synonym: "testosterone 17beta-cyclopentylpropionate" RELATED [NIST Chemistry WebBook:] synonym: "Testosterone cypionate" EXACT [KEGG COMPOUND:] synonym: "testosterone 17beta-cyclopentanepropionate" RELATED [NIST Chemistry WebBook:] synonym: "testosterone 17beta-cypionate" RELATED [NIST Chemistry WebBook:] synonym: "3-oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Testosterone cyclopentylpropionate" RELATED [ChemIDplus:] synonym: "Testosterone cyclopentanepropionate" RELATED [ChemIDplus:] synonym: "C27H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCC1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPFVBGJFAYZEBE-ZLQWOROUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08156 "KEGG COMPOUND" xref: ChEMBL:775052 "ChEMBL COMPOUND" xref: KEGG COMPOUND:58-20-8 "CAS Registry Number" xref: NIST Chemistry WebBook:58-20-8 "CAS Registry Number" xref: KEGG DRUG:D00957 "KEGG DRUG" xref: Beilstein:3174363 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020074 "LIPID MAPS instance" xref: DrugBank:DB00624 "DrugBank" relationship: has_functional_parent CHEBI:50899 relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:35915 [Term] id: CHEBI:51617 name: 5-carboxyfluorescein def: "A monocarboxylic acid that has formula C21H12O7." [] synonym: "4-Carboxyfluorescein" RELATED [ChemIDplus:] synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-FAM" RELATED [ChEBI:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-" RELATED [ChemIDplus:] synonym: "4(5)-Carboxyfluorescein" RELATED [ChemIDplus:] synonym: "C21H12O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJYVEMPWNAYQQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:57037 "Beilstein Registry Number" xref: ChemIDplus:76823-03-5 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51619 name: 5(6)-carboxy-2',7'-dichlorofluorescein synonym: "CDCF" RELATED [ChemIDplus:] xref: ChemIDplus:111843-78-8 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:59678 relationship: has_part CHEBI:59677 [Term] id: CHEBI:51666 name: 7-methoxycoumarin-4-acetic acid alt_id: CHEBI:110724 def: "A monocarboxylic acid that has formula C12H10O5." [] synonym: "(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid" RELATED [ChEBI:] synonym: "C12H10O5" RELATED FORMULA [ChEBI:] synonym: "C12H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(CC(O)=O)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEKAXIFHLIITGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:221128 "Beilstein Registry Number" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:28794 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51783 name: ATTO 425-2 def: "A 7-aminocoumarin that has formula C22H27NO6." [] synonym: "ATTO 425 free acid" RELATED [ChEBI:] synonym: "4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27NO6" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(O)=O)c3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=WNDDWSAHNYBXKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51784 name: ATTO 425-3 def: "A pyrrolidinone that has formula C26H30N2O8." [] synonym: "ATTO 425 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 425 NHS-ester" RELATED [ChEBI:] synonym: "ethyl 9-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30N2O8" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEQEMDTFPYCDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51783 [Term] id: CHEBI:51785 name: ATTO 425-4 def: "A dicarboximide that has formula C28H33N3O7." [] synonym: "ethyl 9-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 425 maleimide" RELATED [ChEBI:] synonym: "C28H33N3O7" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCN4C(=O)C=CC4=O)c3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUWXBTJMNRLPKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51783 [Term] id: CHEBI:51786 name: ATTO 425-7 def: "A thiabicycloalkane that has formula C37H53N5O7S." [] synonym: "ATTO 425 biotin derivative" RELATED [ChEBI:] synonym: "ethyl 6,8,8-trimethyl-2-oxo-9-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H53N5O7S" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=LPVYZZMUDCZDQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51783 [Term] id: CHEBI:34847 name: metrizoic acid def: "A monocarboxylic acid that has formula C12H11I3N2O4." [] synonym: "3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:] synonym: "acidum metrizoicum" RELATED [ChemIDplus:] synonym: "3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Metrizoic acid" EXACT [KEGG COMPOUND:] synonym: "3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid" RELATED [ChemIDplus:] synonym: "acide metrizoique" RELATED [ChemIDplus:] synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=GGGDNPWHMNJRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Metrizoic_Acid "Wikipedia" xref: KEGG COMPOUND:1949-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C14165 "KEGG COMPOUND" xref: Patent:GB973881 "Patent" xref: ChemIDplus:1949-45-7 "CAS Registry Number" xref: ChemIDplus:2822724 "Beilstein Registry Number" xref: ChEMBL:663573 "ChEMBL COMPOUND" is_a: CHEBI:25384 relationship: has_role CHEBI:37338 [Term] id: CHEBI:51886 name: BODIPY FL def: "A BODIPY dye that has formula C14H15BF2N2O2." [] synonym: "(3-{5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:] synonym: "C14H15BF2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=BJDJEJIINKBPHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9347491 "Beilstein Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:51123 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:52125 name: (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid def: "A monocarboxylic acid that has formula C12H8F2O5." [] synonym: "(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8F2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOOHJLFUKMXKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8070561 "Beilstein Registry Number" xref: ChEMBL:273084 "ChEMBL COMPOUND" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:51660 [Term] id: CHEBI:3561 name: cetirizine def: "A monocarboxylic acid that has formula C21H25ClN2O3." [] synonym: "Cetirizin" RELATED [ChEBI:] synonym: "cetirizine" RELATED INN [ChEBI:] synonym: "cetirizine" RELATED INN [KEGG DRUG:] synonym: "cetirizina" RELATED INN [ChemIDplus:] synonym: "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cetirizinum" RELATED INN [ChemIDplus:] synonym: "C21H25ClN2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83881-51-0 "CAS Registry Number" xref: KEGG DRUG:D07662 "KEGG DRUG" xref: ChEMBL:211185 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07778 "KEGG COMPOUND" xref: Wikipedia:Cetirizine "Wikipedia" xref: KEGG COMPOUND:83881-51-0 "CAS Registry Number" xref: DrugBank:DB00341 "DrugBank" is_a: CHEBI:25384 relationship: has_role CHEBI:50857 [Term] id: CHEBI:52448 name: amino monocarboxylic acid synonym: "amino monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:6039 name: isopimaric acid def: "A carbotricyclic compound that has formula C20H30O2." [] synonym: "Isopimaric acid" EXACT [KEGG COMPOUND:] synonym: "(13S)-pimara-7,15-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Epi-isopimaric acid" RELATED [ChemIDplus:] synonym: "(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid" RELATED [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-KRFUXDQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2293612 "Beilstein Registry Number" xref: ChEMBL:542460 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09118 "KEGG COMPOUND" xref: KEGG COMPOUND:5835-26-7 "CAS Registry Number" xref: ChemIDplus:5835-26-7 "CAS Registry Number" is_a: CHEBI:23849 is_a: CHEBI:38032 relationship: has_parent_hydride CHEBI:52280 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:58924 [Term] id: CHEBI:52692 name: BODIPY R6G def: "A BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position." [] synonym: "4,4-difluoro-5-phenyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:] synonym: "(3-{5-[(5-phenyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15BF2N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=RFLLOBSXBJAGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 is_a: CHEBI:25384 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:52795 name: ATTO 520-2(1+) def: "The cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene." [] synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1/b24-19-" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXJFVSSOFFDHC-CLCOLTQESA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 is_a: CHEBI:25384 relationship: has_role CHEBI:51217 [Term] id: CHEBI:545959 name: homovanillic acid alt_id: CHEBI:5758 def: "The 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid." [] synonym: "3-Methoxy-4-hydroxyphenylacetic acid" RELATED [ChEBI:] synonym: "Vanillacetic acid" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-methoxybenzeneacetic acid" RELATED [ChEBI:] synonym: "HVA" RELATED [ChemIDplus:] synonym: "Homovanillic acid" EXACT [KEGG COMPOUND:] synonym: "2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2213447 "Reaxys Registry Number" xref: ChemIDplus:306-08-1 "CAS Registry Number" xref: KEGG COMPOUND:C05582 "KEGG COMPOUND" xref: KEGG COMPOUND:306-08-1 "CAS Registry Number" is_a: CHEBI:25384 is_a: CHEBI:35618 [Term] id: CHEBI:64041 name: N-octylhomovanillamide def: "A primary amide that is the N-octyl amide of homovanillic acid." [] synonym: "octyl homovanillamide" RELATED [ChEBI:] synonym: "2-(4-hydroxy-3-methoxyphenyl)-N-octylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "octylhomovanillamide" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-N-octylbenzeneacetamide" RELATED [ChemIDplus:] synonym: "OHV" RELATED [ChEBI:] synonym: "C17H27NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(20)13-14-9-10-15(19)16(12-14)21-2/h9-10,12,19H,3-8,11,13H2,1-2H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCXCIBDXPXSRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6371275 "Reaxys Registry Number" xref: CiteXplore:8410971 "PubMed citation" xref: ChemIDplus:58418-73-8 "CAS Registry Number" xref: ChEMBL:222606 "ChEMBL COMPOUND" is_a: CHEBI:33256 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:545959 relationship: has_role CHEBI:50267 [Term] id: CHEBI:41971 name: HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE is_a: CHEBI:25384 [Term] id: CHEBI:101853 name: gemifloxacin def: "A 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position." [] synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gemifloxacin" RELATED INN [KEGG DRUG:] synonym: "C18H20FN5O4" RELATED FORMULA [ChEBI:] synonym: "CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRCVYEYHRGVLOC-HYARGMPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08012 "KEGG DRUG" xref: Patent:EP688772 "Patent" xref: Wikipedia:Gemifloxacin "Wikipedia" xref: ChemIDplus:175463-14-6 "CAS Registry Number" xref: Patent:US5633262 "Patent" xref: DrugBank:DB01155 "DrugBank" xref: Beilstein:8361408 "Beilstein Registry Number" xref: DrugBank:175463-14-6 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:22582 is_a: CHEBI:25384 is_a: CHEBI:36624 relationship: has_role CHEBI:36047 [Term] id: CHEBI:31205 name: amlexanox alt_id: CHEBI:250549 def: "A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position." [] synonym: "amlexanox" RELATED INN [KEGG DRUG:] synonym: "2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amlexanoxum" RELATED INN [DrugBank:] synonym: "amlexanoxo" RELATED INN [DrugBank:] synonym: "C16H14N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=SGRYPYWGNKJSDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01828 "KEGG DRUG" xref: DrugBank:68302-57-8 "CAS Registry Number" xref: DrugBank:DB01025 "DrugBank" xref: ChemIDplus:68302-57-8 "CAS Registry Number" xref: Wikipedia:Amlexanox "Wikipedia" xref: KEGG DRUG:68302-57-8 "CAS Registry Number" xref: Beilstein:556384 "Beilstein Registry Number" xref: ChEMBL:3989816 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" is_a: CHEBI:53792 is_a: CHEBI:25384 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:35475 [Term] id: CHEBI:546274 name: (4-hydroxy-3-nitrophenyl)acetic acid alt_id: CHEBI:44475 def: "Acetic acid derivative carrying a 2-hydroxy-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-3-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-hydroxy-3-nitrophenyl)acetic acid" RELATED [ChEMBL:] synonym: "2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NPA "PDBeChem" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:53794 [Term] id: CHEBI:55444 name: 2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid def: "1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure." [] synonym: "2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THZ" RELATED [ChEBI:] synonym: "trimethylthiazolidin-4-carboxilic acid" RELATED [ChEBI:] synonym: "thyazolidine" RELATED [ChEBI:] synonym: "THYAZ" RELATED [ChEBI:] synonym: "trimethylthiazolidin-4-carboxylic acid" RELATED [ChEBI:] synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1NC(C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=MQQSPQRNCBFBSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18455-58-8 "CAS Registry Number" xref: CiteXplore:7589115 "PubMed citation" xref: CiteXplore:9130572 "PubMed citation" xref: CiteXplore:7544181 "PubMed citation" xref: Beilstein:124512 "Beilstein Registry Number" is_a: CHEBI:35622 is_a: CHEBI:25384 [Term] id: CHEBI:2255 name: 7beta-aminocephalosporanic acid def: "The active nucleus for the synthesis of cephalosporins and intermediates." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Aminocephalosporinic acid" RELATED [KEGG COMPOUND:] synonym: "7-ACA" RELATED [KEGG COMPOUND:] synonym: "7-Aminocephalosporanic acid" RELATED [KEGG COMPOUND:] synonym: "3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHGZXNAXBPPDL-HZGVNTEJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:957-68-6 "CAS Registry Number" xref: ChEMBL:1138536 "ChEMBL COMPOUND" xref: ChemIDplus:957-68-6 "CAS Registry Number" xref: Beilstein:8919572 "Beilstein Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:C07756 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23064 is_a: CHEBI:25384 relationship: is_tautomer_of CHEBI:58501 [Term] id: CHEBI:27384 name: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid alt_id: CHEBI:20431 alt_id: CHEBI:1886 alt_id: CHEBI:20430 alt_id: CHEBI:11730 def: "An imidazol-4-one having a 2-carboxyethyl substituent at the 5-position." [] synonym: "4,5-Dihydro-5-oxo-1H-imidazole-4-propanoic acid" RELATED [ChemIDplus:] synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Imidazol-4-one-5-propionic acid" RELATED [ChemIDplus:] synonym: "4-Imidazolone-5-propanoate" RELATED [KEGG COMPOUND:] synonym: "4,5-Dihydro-4-oxo-5-imidazolepropanoate" RELATED [KEGG COMPOUND:] synonym: "4-Imidazolone-5-propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid" RELATED [UniProt:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HEXMLHKQVUFYME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17340-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C03680 "KEGG COMPOUND" is_a: CHEBI:20432 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:57255 [Term] id: CHEBI:7476 name: naproxen alt_id: CHEBI:603695 def: "A non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes." [] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionic acid" RELATED [ChemIDplus:] synonym: "naproxeno" RELATED INN [ChemIDplus:] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionsaeure" RELATED [ChemIDplus:] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "(+)-Naproxen" RELATED [ChemIDplus:] synonym: "(+)-(S)-Naproxen" RELATED [ChemIDplus:] synonym: "naproxene" RELATED INN [ChemIDplus:] synonym: "naproxen" RELATED INN [DrugBank:] synonym: "(S)-(+)-Naproxen" RELATED [ChemIDplus:] synonym: "Naproxen" EXACT [KEGG COMPOUND:] synonym: "naproxenum" RELATED INN [ChemIDplus:] synonym: "(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "(S)-Naproxen" RELATED [ChemIDplus:] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propanoic acid" RELATED [ChemIDplus:] synonym: "naproxen" EXACT [ChEMBL:] synonym: "C14H14O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3591067 "Beilstein Registry Number" xref: Patent:US3904682 "Patent" xref: ChEMBL:151056 "ChEMBL COMPOUND" xref: DrugBank:DB00788 "DrugBank" xref: Wikipedia:Naproxen "Wikipedia" xref: KEGG DRUG:D00118 "KEGG DRUG" xref: Patent:US4009197 "Patent" xref: KEGG COMPOUND:22204-53-1 "CAS Registry Number" xref: ChemIDplus:22204-53-1 "CAS Registry Number" xref: ChEMBL:9784154 "PubMed citation" is_a: CHEBI:25384 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35481 relationship: is_conjugate_acid_of CHEBI:59527 [Term] id: CHEBI:55501 name: 4-methoxyphenylacetic acid def: "A phenylacetic acid molecule carrying a 4-methoxy substituent, used as an intermediate for pharmaceuticals and other organic synthesis." [] synonym: "MOPA" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetic acid" RELATED [ChEBI:] synonym: "2-(p-Anisyl)acetic acid" RELATED [ChemIDplus:] synonym: "(4-Methoxyphenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-Methoxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "Homoanisic acid" RELATED [ChemIDplus:] synonym: "p-methoxy-alpha-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Methoxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(4-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=NRPFNQUDKRYCNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3377143 "PubMed citation" xref: ChEMBL:1237871 "ChEMBL COMPOUND" xref: Beilstein:1101737 "Beilstein Registry Number" xref: NIST Chemistry WebBook:104-01-8 "CAS Registry Number" xref: ChemIDplus:104-01-8 "CAS Registry Number" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:2758047 "Gmelin Registry Number" is_a: CHEBI:25384 relationship: has_role CHEBI:33287 relationship: has_role CHEBI:24527 is_a: CHEBI:25235 [Term] id: CHEBI:39585 name: carbidopa (anhydrous) def: "3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." [] synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid" RELATED [ChEBI:] synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid" RELATED [ChemIDplus:] synonym: "L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid" RELATED [ChemIDplus:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-carbidopa" RELATED [ChEBI:] synonym: "(S)-carbidopa" RELATED [ChEBI:] synonym: "carbidopum" RELATED INN [ChemIDplus:] synonym: "L-alpha-methyldopahydrazine" RELATED [ChemIDplus:] synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZFNLOMSOLWIDK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00190 "DrugBank" xref: ChemIDplus:28860-95-9 "CAS Registry Number" xref: Beilstein:4189448 "Beilstein Registry Number" xref: PDBeChem:142 "PDBeChem" xref: Wikipedia:Carbidopa "Wikipedia" xref: ChEMBL:775187 "ChEMBL COMPOUND" is_a: CHEBI:24631 is_a: CHEBI:25384 is_a: CHEBI:33566 relationship: has_role CHEBI:59321 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 [Term] id: CHEBI:59352 name: chromenemonocarboxylic acid def: "A chromene compound having a single carboxylic acid function at an unspecified position." [] synonym: "chromenemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:23232 [Term] id: CHEBI:28992 name: 2-hydroxychromene-2-carboxylic acid alt_id: CHEBI:1150 alt_id: CHEBI:19632 alt_id: CHEBI:59351 def: "A chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position." [] synonym: "2-hydroxy-2H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(O)Oc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYIZQLNYONEFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06204 "KEGG COMPOUND" xref: ChEBI:c0335 "UM-BBD compID" is_a: CHEBI:39436 is_a: CHEBI:59352 relationship: is_conjugate_acid_of CHEBI:59350 [Term] id: CHEBI:43007 name: 2-amino-5,6-dimethylbenzimidazole-1-pentanoic acid def: "A 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position." [] synonym: "5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N3O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONFQTORHROMJSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15788533 "PubMed citation" xref: CiteXplore:19846764 "PubMed citation" xref: PDB:1Y0L "PDB" is_a: CHEBI:23809 relationship: has_role CHEBI:53000 is_a: CHEBI:25384 [Term] id: CHEBI:32221 name: tiaprofenic acid alt_id: CHEBI:417367 def: "Thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group." [] synonym: "5-benzoyl-alpha-methyl-2-thiopheneacetic acid" RELATED [ChEBI:] synonym: "alpha-methyl-5-benzoyl-2-thienylacetic acid" RELATED [ChEBI:] synonym: "tiaprofenic acid" RELATED INN [ChemIDplus:] synonym: "2-(5-benzoylthiophen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acidum tiaprofenicum" RELATED INN [ChemIDplus:] synonym: "2-(5-Benzyl-2-thienyl)propionsaeure" RELATED [ChemIDplus:] synonym: "acide tiaprofenique" RELATED INN [ChemIDplus:] synonym: "5-benzoyl-alpha-methylthiophene-2-acetic acid" RELATED [ChemIDplus:] synonym: "acido tiaprofenico" RELATED INN [ChemIDplus:] synonym: "Tiaprofensaeure" RELATED [ChemIDplus:] synonym: "2-(5-Benzoyl-thiophen-2-yl)-propionic acid" RELATED [ChEMBL:] synonym: "C14H12O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2055264 "Patent" xref: DrugBank:DB01600 "DrugBank" xref: Wikipedia:Tiaprofenic_acid "Wikipedia" xref: KEGG DRUG:33005-95-7 "CAS Registry Number" xref: Patent:FR2112111 "Patent" xref: CiteXplore:11169173 "PubMed citation" xref: Beilstein:1380662 "Beilstein Registry Number" xref: KEGG DRUG:D01325 "KEGG DRUG" is_a: CHEBI:26961 is_a: CHEBI:17087 is_a: CHEBI:25384 relationship: has_role CHEBI:35475 [Term] id: CHEBI:9362 name: suprofen alt_id: CHEBI:193117 def: "Thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group." [] synonym: "p-2-thenoylhydratropic acid" RELATED [ChemIDplus:] synonym: "4-(2-Thenoyl)hydratropsaeure" RELATED [ChemIDplus:] synonym: "suprofen" RELATED INN [ChemIDplus:] synonym: "alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "suprofene" RELATED INN [ChemIDplus:] synonym: "2-(4-(2-Thenoyl)phenyl)propionsaeure" RELATED [ChemIDplus:] synonym: "(+-)-2-(p-(2-thenoyl)phenyl)propionic acid" RELATED [ChemIDplus:] synonym: "suprofenum" RELATED INN [ChemIDplus:] synonym: "2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PROFENAL" RELATED [ChEMBL:] synonym: "SUTOPROFEN" RELATED [ChEMBL:] synonym: "2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid" RELATED [ChEMBL:] synonym: "C14H12O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Suprofen "Wikipedia" xref: DrugBank:DB00870 "DrugBank" xref: KEGG COMPOUND:40828-46-4 "CAS Registry Number" xref: KEGG COMPOUND:C07320 "KEGG COMPOUND" xref: KEGG DRUG:D00452 "KEGG DRUG" xref: Patent:DE2353357 "Patent" xref: Patent:US4035376 "Patent" xref: Beilstein:1430606 "Beilstein Registry Number" is_a: CHEBI:26961 is_a: CHEBI:17087 is_a: CHEBI:25384 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35544 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 [Term] id: CHEBI:59684 name: (1-hydroxycyclopentyl)phenylacetic acid def: "(1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group." [] synonym: "(1-hydroxycyclopentyl)(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MHVVPVXRMHIATI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25209-52-3 "CAS Registry Number" xref: ChEMBL:846812 "ChEMBL COMPOUND" xref: Beilstein:2647013 "Beilstein Registry Number" is_a: CHEBI:26878 is_a: CHEBI:25384 [Term] id: CHEBI:59738 name: 1,1'-bi(cyclohexyl)-1-carboxylic acid def: "Cyclohexanecarboxylic acid in which the hydrogen attached to the alpha-carbon is substituted by a cyclohexyl group." [] synonym: "1,1'-bi(cyclohexyl)-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,1'-bicyclohexyl)-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "C13H22O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSRFXJWBKOROD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60263-54-9 "CAS Registry Number" xref: Beilstein:2098213 "Beilstein Registry Number" is_a: CHEBI:25384 [Term] id: CHEBI:59995 name: 1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole def: "A 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively." [] synonym: "4-amino-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SCAOP" RELATED [ChemIDplus:] synonym: "4-Amino-5-oxo-1-(p-sulphophenyl)-2-pyrazoline-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "C10H9N3O6S" RELATED FORMULA [ChEBI:] synonym: "NC1C(=O)N(N=C1C(O)=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKMDGXBOWYWHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2508-84-1 "CAS Registry Number" xref: Beilstein:839911 "Beilstein Registry Number" xref: CiteXplore:2409032 "PubMed citation" is_a: CHEBI:26410 is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:31225 [Term] id: CHEBI:4909 name: etodolac alt_id: CHEBI:126431 def: "Acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active." [] synonym: "(+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:] synonym: "1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid" RELATED [ChEBI:] synonym: "1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:] synonym: "etodolac" RELATED INN [ChemIDplus:] synonym: "(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "etodolaco" RELATED INN [ChemIDplus:] synonym: "1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:] synonym: "etodolacum" RELATED INN [ChemIDplus:] synonym: "ETODOLAC" EXACT [ChEMBL:] synonym: "ETODOLIC ACID" RELATED [ChEMBL:] synonym: "(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid" RELATED [ChEMBL:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00315 "KEGG DRUG" xref: Patent:US3939178 "Patent" xref: DrugBank:DB00749 "DrugBank" xref: Wikipedia:Etodolac "Wikipedia" xref: Patent:DE2301525 "Patent" xref: KEGG DRUG:41340-25-4 "CAS Registry Number" xref: ChemIDplus:41340-25-4 "CAS Registry Number" xref: ChEMBL:2527995 "PubMed citation" xref: ChEMBL:2970548 "PubMed citation" xref: ChEMBL:15369391 "PubMed citation" is_a: CHEBI:25384 relationship: has_role CHEBI:35475 is_a: CHEBI:24828 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:35481 [Term] id: CHEBI:60370 name: (R)-etodolac def: "The R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain." [] synonym: "(-)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" RELATED [ChEBI:] synonym: "(R)-(-)-etodolac" RELATED [ChEBI:] synonym: "[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-etodolac" RELATED [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNYBQONXHNTVIJ-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:848873-99-4 "CAS Registry Number" xref: ChEMBL:1196822 "ChEMBL COMPOUND" is_a: CHEBI:4909 relationship: is_enantiomer_of CHEBI:60371 [Term] id: CHEBI:60371 name: (S)-etodolac def: "The S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain." [] synonym: "[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" RELATED [ChEBI:] synonym: "(+)-etodolac" RELATED [ChEBI:] synonym: "(S)-(+)-etodolac" RELATED [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNYBQONXHNTVIJ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:839823 "ChEMBL COMPOUND" is_a: CHEBI:4909 relationship: is_enantiomer_of CHEBI:60370 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:35481 [Term] id: CHEBI:104585 name: 2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid def: "A monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position." [] synonym: "2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid" RELATED [ChemIDplus:] synonym: "2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroaeruginoic acid" RELATED [ChemIDplus:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CSC(=N1)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CECDPVOEINSAQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:49608-51-7 "CAS Registry Number" xref: Beilstein:748521 "Beilstein Registry Number" xref: Beilstein:1988927 "Beilstein Registry Number" is_a: CHEBI:25384 [Term] id: CHEBI:5004 name: fenoprofen alt_id: CHEBI:355534 def: "Propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding." [] synonym: "2-(3-phenoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenoprofen" EXACT [KEGG COMPOUND:] synonym: "fenoprofene" RELATED INN [ChemIDplus:] synonym: "fenoprofenum" RELATED INN [ChemIDplus:] synonym: "fenoprofen" RELATED INN [ChemIDplus:] synonym: "alpha-(m-phenoxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "alpha-methyl-3-phenoxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "2-(3-phenoxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "(+-)-2-(3-phenoxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "(+-)-m-phenoxyhydratropic acid" RELATED [ChemIDplus:] synonym: "fenoprofeno" RELATED INN [ChemIDplus:] synonym: "2-(m-phenoxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "FENOPROFEN" EXACT [ChEMBL:] synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:_Fenoprofen "Wikipedia" xref: Patent:US3600437 "Patent" xref: ChemIDplus:31879-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C06997 "KEGG COMPOUND" xref: Reaxys:2118687 "Reaxys Registry Number" xref: KEGG COMPOUND:31879-05-7 "CAS Registry Number" xref: KEGG DRUG:D02350 "KEGG DRUG" xref: DrugBank:DB00573 "DrugBank" xref: NIST Chemistry WebBook:31879-05-7 "CAS Registry Number" is_a: CHEBI:25384 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35481 relationship: is_conjugate_acid_of CHEBI:60566 [Term] id: CHEBI:100147 name: nalidixic acid alt_id: CHEBI:7456 def: "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively." [] synonym: "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "acide nalidixique" RELATED INN [ChemIDplus:] synonym: "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure" RELATED [ChemIDplus:] synonym: "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nalidixic acid" RELATED INN [ChemIDplus:] synonym: "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one" RELATED [ChemIDplus:] synonym: "acido nalidixico" RELATED INN [ChemIDplus:] synonym: "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL:] synonym: "NALIDIXIC ACID" EXACT [ChEMBL:] synonym: "acidum nalidixicum" RELATED INN [ChemIDplus:] synonym: "Nalidixic acid" EXACT [KEGG COMPOUND:] synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18788798 "PubMed citation" xref: Patent:BE612258 "Patent" xref: Patent:US3590036 "Patent" xref: CiteXplore:12702698 "PubMed citation" xref: CiteXplore:11321869 "PubMed citation" xref: CiteXplore:12002106 "PubMed citation" xref: CiteXplore:12399485 "PubMed citation" xref: KEGG DRUG:D00183 "KEGG DRUG" xref: CiteXplore:17132068 "PubMed citation" xref: CiteXplore:16667857 "PubMed citation" xref: Wikipedia:Nalidixic_Acid "Wikipedia" xref: DrugBank:DB00779 "DrugBank" xref: Reaxys:750515 "Reaxys Registry Number" xref: CiteXplore:16803589 "PubMed citation" xref: CiteXplore:16107187 "PubMed citation" xref: CiteXplore:14107587 "PubMed citation" xref: CiteXplore:17631104 "PubMed citation" xref: CiteXplore:19071706 "PubMed citation" xref: CiteXplore:16423473 "PubMed citation" xref: ChemIDplus:389-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C05079 "KEGG COMPOUND" xref: KEGG COMPOUND:389-08-2 "CAS Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:25384 relationship: has_role CHEBI:59517 relationship: is_conjugate_acid_of CHEBI:62070 relationship: has_role CHEBI:22582 is_a: CHEBI:36624 [Term] id: CHEBI:61125 name: 7-carboxy-7-deazaguanine def: "A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position." [] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-deaza-7-carboxyguanine" RELATED [ChEBI:] synonym: "C7H6N4O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XIUIRSLBMMTDSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19354300 "PubMed citation" is_a: CHEBI:38670 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:61036 [Term] id: CHEBI:61126 name: 5,6,7,8-tetrahydropterin-6-carboxylic acid def: "A 5,6,7,8-tetrahydropterin having a carboxy group at the 6-position." [] synonym: "2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QSIYONWVWDSRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7449-02-7 "CAS Registry Number" is_a: CHEBI:25384 is_a: CHEBI:30436 [Term] id: CHEBI:61305 name: germacra-1(10),4,11(13)-trien-12-oic acid def: "A sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid." [] synonym: "germacrene acid" RELATED [ChEBI:] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBJVPIJUFFVDBS-JBMXZMKISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8922511 "Reaxys Registry Number" xref: CiteXplore:12011356 "PubMed citation" xref: MetaCyc:CPD-9413 "MetaCyc" is_a: CHEBI:26658 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:61301 relationship: has_parent_hydride CHEBI:36514 [Term] id: CHEBI:47794 name: dihydrocamalexic acid def: "A monocarboxylic acid that has formula C12H10N2O2S." [] synonym: "2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:22990 is_a: CHEBI:25384 [Term] id: CHEBI:47795 name: (R)-dihydrocamalexic acid def: "A dihydrocamalexic acid that has formula C12H10N2O2S." [] synonym: "(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47794 relationship: is_enantiomer_of CHEBI:47796 [Term] id: CHEBI:47796 name: (S)-dihydrocamalexic acid def: "A dihydrocamalexic acid that has formula C12H10N2O2S." [] synonym: "(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47794 relationship: is_enantiomer_of CHEBI:47795 [Term] id: CHEBI:41149 name: 4-methyl-2-pyrroline-5-carboxylic acid def: "A pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively." [] synonym: "(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C=CN[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVJPMCWYCLEWPG-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BGX "PDBeChem" is_a: CHEBI:25384 is_a: CHEBI:23763 [Term] id: CHEBI:62042 name: progesterone 3-O-(carboxymethyl)oxime def: "An oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position." [] synonym: "P4-3-CMO" RELATED [ChEBI:] synonym: "progesterone 3-carboxymethyloxime" RELATED [ChEBI:] synonym: "P4 3-carboxymethyloxime" RELATED [ChEBI:] synonym: "{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPELYUTTZHLIAZ-CSPZMSETSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2428138 "PubMed citation" xref: CiteXplore:18791859 "PubMed citation" xref: Reaxys:6241892 "Reaxys Registry Number" xref: CiteXplore:725976 "PubMed citation" xref: ChemIDplus:50909-89-2 "CAS Registry Number" xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:36816 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:36885 is_a: CHEBI:25384 [Term] id: CHEBI:62110 name: 17-hydroxyprogesterone 3-O-(carboxymethyl)oxime def: "An oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position." [] synonym: "{[(17-hydroxy-20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "P4-3-CMO-17-ol" RELATED [ChEBI:] synonym: "progesterone-17-ol-3-carboxymethyloxime" RELATED [ChEBI:] synonym: "progesterone-17-ol-3-CMO" RELATED [ChEBI:] synonym: "C23H33NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O)=NOCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMRMMCZURGCYED-JZTHCNPZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18791859 "PubMed citation" xref: Reaxys:2188864 "Reaxys Registry Number" is_a: CHEBI:25384 is_a: CHEBI:36885 is_a: CHEBI:36816 is_a: CHEBI:35342 relationship: has_functional_parent CHEBI:62042 [Term] id: CHEBI:1461 name: 3-butynoic acid def: "A monocarboxylic acid consisting of acetylene carrying a carboxymethyl group." [] synonym: "but-3-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "But-3-insaeure" RELATED [ChEBI:] synonym: "CH#CCH2COOH" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KKAHGSQLSTUDAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2345-51-9 "CAS Registry Number" xref: CiteXplore:14533157 "PubMed citation" xref: KEGG COMPOUND:C06144 "KEGG COMPOUND" xref: Reaxys:1739296 "Reaxys Registry Number" xref: NIST Chemistry WebBook:2345-51-9 "CAS Registry Number" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:62211 [Term] id: CHEBI:62412 name: phenazine-1-carboxylic acid def: "A phenazine substituted at C-1 with a carboxy group." [] synonym: "Phenazin-1-carbonsaeure" RELATED [ChEBI:] synonym: "1-carboxyphenazine" RELATED [ChEBI:] synonym: "1-Carboxylic acid phenazine" RELATED [ChemIDplus:] synonym: "1-Phenazinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Phenazinecarboxylic acid" RELATED [ChemIDplus:] synonym: "C13H8N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=JGCSKOVQDXEQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14711317 "PubMed citation" xref: Reaxys:183818 "Reaxys Registry Number" xref: ChemIDplus:2538-68-3 "CAS Registry Number" xref: ChemIDplus:183818 "Beilstein Registry Number" xref: ChEMBL:604159 "ChEMBL COMPOUND" xref: CiteXplore:12458768 "PubMed citation" xref: MetaCyc:CPD-9522 "MetaCyc" is_a: CHEBI:39201 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:62248 [Term] id: CHEBI:62431 name: abscisic acids def: "Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration." [] synonym: "(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-FEGZXCSJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36758 is_a: CHEBI:25384 is_a: CHEBI:26878 relationship: is_conjugate_acid_of CHEBI:62432 [Term] id: CHEBI:62426 name: 2-trans-abscisic acid def: "An abscisic acid in which the two acyclic double bonds both have trans-geometry." [] synonym: "2-trans-ABA" RELATED [ChEBI:] synonym: "(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-WEYXYWBQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62431 relationship: is_conjugate_acid_of CHEBI:62429 [Term] id: CHEBI:18743 name: (S)-2-trans-abscisic acid def: "A 2-trans-abscisic acid with (S)-configuration at the chiral centre." [] synonym: "(S)-2-trans-abscisic acid" EXACT [ChEBI:] synonym: "(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "2-trans-(+)-ABA" RELATED [ChEBI:] synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3034278 "Reaxys Registry Number" xref: Beilstein:3034278 "Beilstein Registry Number" xref: CiteXplore:12114582 "PubMed citation" xref: LIPID MAPS:LMPR0103050001 "LIPID MAPS instance" relationship: is_enantiomer_of CHEBI:18657 relationship: is_conjugate_acid_of CHEBI:62421 is_a: CHEBI:62426 [Term] id: CHEBI:62438 name: (S)-2-trans-abscisic acid D-glucopyranosyl ester def: "A carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose." [] synonym: "1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-D-glucopyranose" RELATED [ChEBI:] synonym: "2-trans-(+)-ABA-GE" RELATED [ChEBI:] synonym: "C21H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVPIMVSSMJFPS-SHYSOILJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12114582 "PubMed citation" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:18743 is_a: CHEBI:24278 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:62437 name: (S)-2-trans-abscisic acid beta-D-glucopyranosyl ester def: "An (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose." [] synonym: "1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-(+)-abscisic acid beta-D-glucopyranosyl ester" RELATED [ChEBI:] synonym: "2-trans-(+)-ABA-beta-GE" RELATED [ChEBI:] synonym: "C21H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVPIMVSSMJFPS-CCXFUJSKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12114582 "PubMed citation" is_a: CHEBI:62438 relationship: has_functional_parent CHEBI:18743 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:18657 name: (R)-2-trans-abscisic acid def: "A 2-trans-abscisic acid with (R)-configuration at the chiral centre." [] synonym: "(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-XQFZKXHBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3034277 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:18743 is_a: CHEBI:62426 relationship: is_conjugate_acid_of CHEBI:62433 [Term] id: CHEBI:27617 name: monensin A alt_id: CHEBI:25376 alt_id: CHEBI:6973 def: "An oxaspiro comound, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotazoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle." [] synonym: "monensina" RELATED INN [ChemIDplus:] synonym: "monensin" RELATED INN [ChemIDplus:] synonym: "monensic acid" RELATED [ChemIDplus:] synonym: "monensinum" RELATED INN [ChemIDplus:] synonym: "(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Monensin" RELATED [KEGG COMPOUND:] synonym: "C36H62O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAOZTHIDHYLHMS-KEOBGNEYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21215424 "PubMed citation" xref: Reaxys:1633130 "Reaxys Registry Number" xref: KEGG DRUG:D08228 "KEGG DRUG" xref: KEGG COMPOUND:C06693 "KEGG COMPOUND" xref: KEGG COMPOUND:17090-79-8 "CAS Registry Number" relationship: has_role CHEBI:35818 is_a: CHEBI:37948 is_a: CHEBI:59779 is_a: CHEBI:25384 is_a: CHEBI:59780 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:24869 is_a: CHEBI:26179 [Term] id: CHEBI:62808 name: trans-heme d hydroxychlorin gamma-spirolactone def: "A metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other." [] synonym: "{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-haem d hydroxychlorin gamma-spirolactone" RELATED [ChEBI:] synonym: "C34H32FeN4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMYRFFHHXXPRDI-GFLYYBHISA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:8621527 "PubMed citation" is_a: CHEBI:37581 is_a: CHEBI:35624 is_a: CHEBI:38573 is_a: CHEBI:62804 is_a: CHEBI:25384 is_a: CHEBI:37948 is_a: CHEBI:26878 relationship: is_conjugate_acid_of CHEBI:62809 [Term] id: CHEBI:7540 name: neurosporaxanthin def: "A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid." [] synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid" RELATED [ChEBI:] synonym: "4'-apo-beta-caroten-4'-oic acid" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-apo-beta,psi-caroten-4'-oic acid" RELATED [ChEBI:] synonym: "all-trans-neurosporaxanthin" RELATED [KEGG COMPOUND:] synonym: "beta-apo-4'-carotenoic acid" RELATED [ChEBI:] synonym: "C35H46O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJYMKZYSUMAKJ-ZGMBEONKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08607 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070279 "LIPID MAPS instance" xref: KEGG COMPOUND:2468-88-4 "CAS Registry Number" xref: CiteXplore:21749649 "PubMed citation" xref: CiteXplore:18627463 "PubMed citation" xref: MetaCyc:CPD-12930 "MetaCyc" xref: Reaxys:2634134 "Reaxys Registry Number" is_a: CHEBI:53185 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:63069 [Term] id: CHEBI:63238 name: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid def: "A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group." [] synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/C(CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-CUHSZNQNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15426607 "Reaxys Registry Number" is_a: CHEBI:61051 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:63239 [Term] id: CHEBI:63237 name: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre." [] synonym: "9(R)-HpOTrE" RELATED [ChEBI:] synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(R)-HPOTE" RELATED [ChEBI:] synonym: "(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" RELATED [ChEBI:] synonym: "9(R)-HPOT" RELATED [ChEBI:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-RWUWUJKWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20043865 "PubMed citation" xref: Reaxys:15859474 "Reaxys Registry Number" xref: CiteXplore:18439634 "PubMed citation" xref: CiteXplore:18031288 "PubMed citation" relationship: is_enantiomer_of CHEBI:60961 is_a: CHEBI:63238 relationship: is_conjugate_acid_of CHEBI:63241 [Term] id: CHEBI:60961 name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre." [] synonym: "9(S)-HpOTrE" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPOT" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPOTE" RELATED [ChEBI:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-MEBVTJQTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: ChemIDplus:111004-08-1 "CAS Registry Number" xref: LIPID MAPS:LMFA02000018 "LIPID MAPS instance" xref: CiteXplore:17085514 "PubMed citation" xref: Reaxys:7138252 "Reaxys Registry Number" xref: CiteXplore:15670154 "PubMed citation" xref: KEGG COMPOUND:C16321 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60962 relationship: is_enantiomer_of CHEBI:63237 is_a: CHEBI:63238 [Term] id: CHEBI:63236 name: pacific blue def: "A hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm." [] synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-difluoro-7-hydroxy-3-carboxycoumarin" RELATED [ChEBI:] synonym: "C10H4F2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=VYNDHICBIRRPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20824632 "PubMed citation" xref: ChEMBL:273152 "ChEMBL COMPOUND" xref: Reaxys:8067623 "Reaxys Registry Number" xref: CiteXplore:20000340 "PubMed citation" xref: CiteXplore:19245228 "PubMed citation" is_a: CHEBI:37912 is_a: CHEBI:37143 is_a: CHEBI:25384 relationship: has_role CHEBI:51217 [Term] id: CHEBI:63240 name: pacific blue succinimidyl ester def: "An N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm." [] synonym: "1-{[(6,8-difluoro-7-hydroxy-2-oxo-2H-chromen-3-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "pacific blue N-hydroxysuccinimidyl ester" RELATED [ChEBI:] synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid succinimidyl ester" RELATED [ChEBI:] synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid N-hydroxysuccinimidyl ester" RELATED [ChEBI:] synonym: "C14H7F2NO7" RELATED FORMULA [ChEBI:] synonym: "Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h3-4,20H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NZYXABPVYJRICY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19944851 "Reaxys Registry Number" xref: CiteXplore:21972965 "PubMed citation" xref: CiteXplore:19245228 "PubMed citation" is_a: CHEBI:37912 is_a: CHEBI:37143 relationship: has_role CHEBI:51217 is_a: CHEBI:53165 relationship: has_functional_parent CHEBI:63236 [Term] id: CHEBI:46280 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position." [] synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "C14H21NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-MUODBDBBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:UCD "PDBeChem" xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:63263 [Term] id: CHEBI:63279 name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position." [] synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C14H21NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19416976 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:63280 [Term] id: CHEBI:34447 name: 5,6,7,8-tetrahydro-2-naphthoic acid def: "A monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group." [] synonym: "5,6,7,8-tetrahydronaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetralin-beta-carboxylic acid" RELATED [ChEBI:] synonym: "1,2,3,4-tetrahydronaphthalene-6-carboxylic acid" RELATED [ChEBI:] synonym: "5,6,7,8-Tetrahydro-2-naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWXAGBBPCRION-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1131-63-1 "CAS Registry Number" xref: Reaxys:2212302 "Reaxys Registry Number" xref: KEGG COMPOUND:C14111 "KEGG COMPOUND" xref: ChemIDplus:1131-63-1 "CAS Registry Number" is_a: CHEBI:36786 is_a: CHEBI:25384 [Term] id: CHEBI:61747 name: 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose def: "A monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions." [] synonym: "D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:] synonym: "4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-pyruvylated D-galactose" RELATED [ChEBI:] synonym: "C9H14O8" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVVFNJUJKXWFAU-BTMCJACJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5281182 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:4139 is_a: CHEBI:63367 is_a: CHEBI:25384 [Term] id: CHEBI:61745 name: 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactose def: "A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having beta-configuration at the anomeric centre." [] synonym: "4,6pyDGalbeta R isomer" RELATED [ChEBI:] synonym: "4,6-pyruvylated beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:] synonym: "4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O8" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVVFNJUJKXWFAU-CECBSOHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6158553 "PubMed citation" is_a: CHEBI:61747 [Term] id: CHEBI:60659 name: 4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactose def: "A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having alpha-configuration at the anomeric centre." [] synonym: "4,6pyDGalalpha R isomer" RELATED [ChEBI:] synonym: "4,6-Pyruvylated D-galactose" RELATED [SUBMITTER:] synonym: "Galactose 4,6-pyruvate acetal" RELATED [SUBMITTER:] synonym: "4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-Pydga" RELATED [SUBMITTER:] synonym: "alpha-D-Galactopyranose, 4,6-O-(1-carboxyethylidene)-" RELATED [SUBMITTER:] synonym: "alpha-D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:] synonym: "4,6-Pyruvylated galactose" RELATED [ChemIDplus:] synonym: "C9H14O8" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVVFNJUJKXWFAU-SAYMMRJXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82597-50-0 "CAS Registry Number" xref: Reaxys:5565106 "Reaxys Registry Number" xref: CiteXplore:6158553 "PubMed citation" is_a: CHEBI:61747 [Term] id: CHEBI:63449 name: SU5402 def: "An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1." [] synonym: "3-[3-(2-carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone" RELATED [SUBMITTER:] synonym: "SU 5402" RELATED [ChEBI:] synonym: "3-{[3-(2-carboxyethyl)-4-methylpyrrol-2-yl]methylene}-2-indolinone" RELATED [ChEBI:] synonym: "3-{4-methyl-2-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SU-5402" RELATED [ChEBI:] synonym: "Su-5402" RELATED [ChEBI:] synonym: "C17H16N2O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=JNDVEAXZWJIOKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8004406 "Reaxys Registry Number" is_a: CHEBI:25384 is_a: CHEBI:26455 is_a: CHEBI:38459 relationship: has_functional_parent CHEBI:17920 relationship: has_role CHEBI:63457 [Term] id: CHEBI:63731 name: 9beta-pimara-7,15-dien-19-oic acid def: "A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid." [] synonym: "(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(9beta)-pimara-7,15-dien-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "syn-pimaradien-19-oic acid" RELATED [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-BDUQCRIQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21175892 "PubMed citation" is_a: CHEBI:49192 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:63659 [Term] id: CHEBI:63735 name: (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid def: "A monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group." [] synonym: "(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2-hydroxyhexa-2,4-dienoic acid" RELATED [ChEBI:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=VPGPQVKJUYKKNN-LDIADDGTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16151114 "PubMed citation" xref: Reaxys:8198424 "Reaxys Registry Number" is_a: CHEBI:25384 is_a: CHEBI:33823 relationship: is_conjugate_acid_of CHEBI:63693 [Term] id: CHEBI:63749 name: (+)-artemisinic acid def: "A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua." [] synonym: "artemisic acid" RELATED [ChemIDplus:] synonym: "2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "artemisinic acid" RELATED [ChemIDplus:] synonym: "C15H22O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLQMEXSCSAIXGB-SAXRGWBVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3546102 "Reaxys Registry Number" xref: CiteXplore:20050663 "PubMed citation" xref: CiteXplore:19194910 "PubMed citation" xref: CiteXplore:9409011 "PubMed citation" xref: ChemIDplus:80286-58-4 "CAS Registry Number" xref: CiteXplore:16612385 "PubMed citation" xref: CiteXplore:8053018 "PubMed citation" xref: CiteXplore:17252486 "PubMed citation" xref: Patent:WO2009085068 "Patent" xref: CiteXplore:22396222 "PubMed citation" xref: CiteXplore:2607353 "PubMed citation" xref: MetaCyc:CPD-13248 "MetaCyc" xref: ChEMBL:605199 "ChEMBL COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:36785 relationship: has_role CHEBI:26619 is_a: CHEBI:26658 relationship: has_functional_parent CHEBI:64783 relationship: is_conjugate_acid_of CHEBI:64782 [Term] id: CHEBI:44592 name: 9-(2-carboxyethyl)-10-methylanthracene endoperoxide synonym: "C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46955 is_a: CHEBI:25702 is_a: CHEBI:25384 relationship: has_role CHEBI:59174 [Term] id: CHEBI:40677 name: 3-(10-methyl-9-anthryl)propanoic acid def: "Anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group." [] synonym: "3-(10-methylanthracen-9-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "3-(10-methyl-9-anthryl)propionic acid" RELATED [ChEBI:] synonym: "C18H16O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c2ccccc2c(CCC(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKQINRXZVYBCSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AN1 "PDBeChem" xref: CiteXplore:12093912 "PubMed citation" xref: Reaxys:3340800 "Reaxys Registry Number" is_a: CHEBI:46955 is_a: CHEBI:25384 [Term] id: CHEBI:63916 name: iloprost def: "A carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension." [] synonym: "iloprost" RELATED INN [ChemIDplus:] synonym: "(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "iloprostum" RELATED INN [ChemIDplus:] synonym: "(16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2" RELATED [ChemIDplus:] synonym: "C22H32O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(\\C=C\\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\\C(C[C@H]12)=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIFJCPQKFCZDDL-ACWOEMLNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14719835 "PubMed citation" xref: ChEMBL:107494 "ChEMBL COMPOUND" xref: Patent:DE2845770 "Patent" xref: KEGG DRUG:D02721 "KEGG DRUG" xref: Reaxys:4329060 "Reaxys Registry Number" xref: CiteXplore:19436672 "PubMed citation" xref: CiteXplore:15241524 "PubMed citation" xref: Wikipedia:Iloprost "Wikipedia" xref: KEGG DRUG:78919-13-8 "CAS Registry Number" xref: DrugBank:DB01088 "DrugBank" xref: CiteXplore:15232651 "PubMed citation" xref: Patent:US4692464 "Patent" is_a: CHEBI:25384 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35620 is_a: CHEBI:35681 is_a: CHEBI:36785 [Term] id: CHEBI:63959 name: celastrol def: "A pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM)." [] synonym: "3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid" RELATED [ChEBI:] synonym: "Tripterine" RELATED [ChemIDplus:] synonym: "(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H38O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQJSQWZMSAGSHN-JJWQIEBTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2194425 "Reaxys Registry Number" xref: ChemIDplus:34157-83-0 "CAS Registry Number" xref: CiteXplore:21866552 "PubMed citation" xref: CiteXplore:21466843 "PubMed citation" xref: CiteXplore:21865725 "PubMed citation" xref: CiteXplore:22087583 "PubMed citation" xref: CiteXplore:21850367 "PubMed citation" xref: ChEMBL:186102 "ChEMBL COMPOUND" xref: CiteXplore:20934245 "PubMed citation" xref: CiteXplore:21425580 "PubMed citation" xref: CiteXplore:21414301 "PubMed citation" xref: CiteXplore:21569548 "PubMed citation" xref: CiteXplore:21666907 "PubMed citation" xref: CiteXplore:22206928 "PubMed citation" xref: CiteXplore:22334592 "PubMed citation" xref: CiteXplore:20954803 "PubMed citation" xref: CiteXplore:21134410 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:25384 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:63962 [Term] id: CHEBI:64192 name: abacavir 5'-carboxylic acid def: "A monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189)." [] synonym: "abacavir 5'-carboxylate" RELATED [ChEBI:] synonym: "(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-oxoabacavir" RELATED [ChEBI:] synonym: "abacavir carboxylic acid" RELATED [ChEBI:] synonym: "abacavir carboxylate" RELATED [ChEBI:] synonym: "C14H16N6O2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCSMNHMMTKMVCP-APPZFPTMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11678376 "PubMed citation" xref: CiteXplore:22032494 "PubMed citation" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:421707 relationship: has_role CHEBI:26619 [Term] id: CHEBI:2825 name: aristolochic acid def: "A monocarboxylic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic." [] synonym: "Aristolochic acid I" RELATED [KEGG COMPOUND:] synonym: "aristolochin" RELATED [ChemIDplus:] synonym: "aristolochic acid-I" RELATED [ChemIDplus:] synonym: "8-methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid" RELATED [ChemIDplus:] synonym: "Aristolochic acid" EXACT [KEGG COMPOUND:] synonym: "aristolochic acid A" RELATED [ChemIDplus:] synonym: "8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid" RELATED [ChemIDplus:] synonym: "C17H11NO7" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBFQZRXNYIEMAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22071594 "PubMed citation" xref: CiteXplore:22118289 "PubMed citation" xref: ChemIDplus:313-67-7 "CAS Registry Number" xref: Wikipedia:Aristolochic_acid "Wikipedia" xref: CiteXplore:21558304 "PubMed citation" xref: CiteXplore:22245565 "PubMed citation" xref: Reaxys:345159 "Reaxys Registry Number" xref: ChEMBL:250437 "ChEMBL COMPOUND" xref: CiteXplore:22126455 "PubMed citation" xref: KEGG COMPOUND:C08469 "KEGG COMPOUND" xref: KEGG COMPOUND:313-67-7 "CAS Registry Number" xref: CiteXplore:21719716 "PubMed citation" xref: CiteXplore:22373701 "PubMed citation" is_a: CHEBI:25384 is_a: CHEBI:35716 is_a: CHEBI:25961 is_a: CHEBI:39430 relationship: has_role CHEBI:61015 relationship: has_role CHEBI:50903 is_a: CHEBI:59770 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:27026 [Term] id: CHEBI:64206 name: bromochloroacetic acid def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5degreeC), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process." [] synonym: "bromo(chloro)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BrCH(Cl)CO2H" RELATED [ChEBI:] synonym: "bromochloroethanoic acid" RELATED [ChEBI:] synonym: "BrCH(Cl)COOH" RELATED [ChEBI:] synonym: "chlorobromoacetic acid" RELATED [ChemIDplus:] synonym: "C2H2BrClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHJBWKLJVFKPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5589-96-8 "CAS Registry Number" xref: Reaxys:1720556 "Reaxys Registry Number" xref: ChemIDplus:5589-96-8 "CAS Registry Number" xref: CiteXplore:12075119 "PubMed citation" xref: CiteXplore:20839218 "PubMed citation" xref: CiteXplore:15686870 "PubMed citation" xref: CiteXplore:18075178 "PubMed citation" xref: CiteXplore:12830896 "PubMed citation" xref: KEGG COMPOUND:C19212 "KEGG COMPOUND" xref: CiteXplore:19340096 "PubMed citation" xref: CiteXplore:10910985 "PubMed citation" xref: ChEMBL:587790 "ChEMBL COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:36683 is_a: CHEBI:37141 [Term] id: CHEBI:64284 name: 1,4-dihydroxy-6-naphthoic acid def: "A naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6." [] synonym: "5,8-dihydroxy-2-naphthoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2c(O)ccc(O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HVZYIHBMRFYBRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19930666 "Reaxys Registry Number" xref: KEGG COMPOUND:C17018 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:23783 relationship: is_conjugate_acid_of CHEBI:64254 [Term] id: CHEBI:27240 name: uridin-5-yloxyacetic acid def: "A derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring." [] synonym: "5-(carboxymethoxy)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "o(5)u" RELATED [ChEBI:] synonym: "Uridine-5-oxyacetic acid" RELATED [ChemIDplus:] synonym: "C11H14N2O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNQQGZJWVLIP-VPCXQMTMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28144-25-4 "CAS Registry Number" xref: Reaxys:848581 "Reaxys Registry Number" is_a: CHEBI:27242 is_a: CHEBI:25384 [Term] id: CHEBI:64342 name: 3-hydroxypicolinic acid def: "A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides." [] synonym: "HPA" RELATED [ChEBI:] synonym: "3-hydroxypyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-pyridinecarboxylic acid" RELATED [ChEBI:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ncccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=BRARRAHGNDUELT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:874-24-8 "CAS Registry Number" xref: ChemIDplus:874-24-8 "CAS Registry Number" xref: CiteXplore:5902481 "PubMed citation" xref: KEGG COMPOUND:C18620 "KEGG COMPOUND" xref: Wikipedia:3-hydroxypicolinic_acid "Wikipedia" xref: Reaxys:118954 "Reaxys Registry Number" xref: PDBeChem:MHW "PDBeChem" xref: ChEMBL:796676 "ChEMBL COMPOUND" xref: CiteXplore:8457722 "PubMed citation" xref: HMDB:HMDB13188 "HMDB" is_a: CHEBI:38182 is_a: CHEBI:25384 relationship: has_role CHEBI:64345 [Term] id: CHEBI:64450 name: endocrocin def: "A member of the class of hydroxyanthraquinones that is anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8." [] synonym: "1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "C16H10O7" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZOHDKGTYVTYDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:481-70-9 "CAS Registry Number" xref: CiteXplore:541252 "PubMed citation" xref: CiteXplore:21512234 "PubMed citation" xref: CiteXplore:22492455 "PubMed citation" xref: Reaxys:2226192 "Reaxys Registry Number" is_a: CHEBI:37485 is_a: CHEBI:25384 is_a: CHEBI:33572 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64623 name: saturated monocarboxylic acid def: "Any monocarboxylic acid containing fully saturated C-C bonds." [] synonym: "saturated monocarboxylic acids" RELATED [ChEBI:] xref: Patent:US2010311995 "Patent" xref: Patent:CN101679181 "Patent" xref: Patent:US2010174020 "Patent" xref: Patent:FR2943251 "Patent" xref: Patent:WO2011012163 "Patent" xref: Patent:WO2008059841 "Patent" xref: Patent:WO2008138892 "Patent" xref: Patent:US2010261628 "Patent" xref: Patent:CA2684683 "Patent" xref: Patent:FR2952816 "Patent" xref: Patent:EP2044836 "Patent" xref: CiteXplore:21612230 "PubMed citation" xref: Patent:WO2011080296 "Patent" xref: Patent:EP2322496 "Patent" xref: Patent:WO2011080297 "Patent" is_a: CHEBI:25384 [Term] id: CHEBI:64984 name: 7beta-aminodeacetoxycephalosporanic acid def: "A cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group." [] synonym: "7-aminodeacetoxycephalosporanic acid" RELATED [ChEBI:] synonym: "3-methyl-7-amino-Delta(3)-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "3-methyl-7-aminoceph-3-em-4-carboxylic acid" RELATED [ChEBI:] synonym: "7-ADCA" RELATED [ChEBI:] synonym: "(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Aminodesacetoxycephalosporanic acid" RELATED [ChemIDplus:] synonym: "7beta-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "7beta-amino-3-methylceph-3-em-4-carboxylic acid" RELATED [ChEBI:] synonym: "7-amino-3-methylceph-3-em-4-carboxylic acid" RELATED [ChEBI:] synonym: "3-methyl-7beta-aminoceph-3-em-4-carboxylic acid" RELATED [ChEBI:] synonym: "7beta-aminodeacetoxycephalosporanic acid" EXACT [ChEBI:] synonym: "3-methyl-7beta-amino-Delta(3)-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "7-amino-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "7beta-amino-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "7-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "C8H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVIAYEIXYQCDAN-CLZZGJSISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22252-43-3 "CAS Registry Number" xref: Reaxys:1078249 "Reaxys Registry Number" xref: CiteXplore:22371438 "PubMed citation" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:23064 is_a: CHEBI:23066 [Term] id: CHEBI:27093 name: tricarboxylic acid def: "An oxoacid containing three carboxy groups." [] synonym: "tricarboxylic acids" RELATED [ChEBI:] synonym: "Trikarbonsaeure" RELATED [ChEBI:] synonym: "Tricarbonsaeure" RELATED [ChEBI:] synonym: "C3H3O6R" RELATED FORMULA [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:16321 name: 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid alt_id: CHEBI:11967 alt_id: CHEBI:20324 alt_id: CHEBI:1792 def: "A tricarboxylic acid that has formula C7H6O7." [] synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" EXACT [UniProt:] synonym: "4-Carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [KEGG COMPOUND:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-QEFWFIIXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04451 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57732 [Term] id: CHEBI:17424 name: 4-carboxy-2-hydroxy-cis,cis-muconic acid alt_id: CHEBI:1791 alt_id: CHEBI:11965 alt_id: CHEBI:20323 def: "A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid that has formula C7H6O7." [] synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-DXLKSGPOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2265115 "Reaxys Registry Number" xref: KEGG COMPOUND:C04324 "KEGG COMPOUND" is_a: CHEBI:16321 relationship: is_conjugate_acid_of CHEBI:58142 [Term] id: CHEBI:61493 name: (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid def: "A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds." [] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" RELATED [ChEBI:] synonym: "(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" RELATED [ChEBI:] synonym: "C7H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C(/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-NAOWAUKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16321 relationship: is_conjugate_acid_of CHEBI:61471 [Term] id: CHEBI:30926 name: 3-oxalomalic acid alt_id: CHEBI:1618 alt_id: CHEBI:20147 def: "A tricarboxylic acid that has formula C6H6O8." [] synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid" RELATED [ChemIDplus:] synonym: "3-Oxalomalic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YILAUJBAPQXZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1797015 "Beilstein Registry Number" xref: ChemIDplus:3687-15-8 "CAS Registry Number" xref: KEGG COMPOUND:89304-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C01990 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:15593 [Term] id: CHEBI:22211 name: aconitic acid def: "A tricarboxylic acid that has formula C6H6O6." [] synonym: "3-carboxy-2-pentenedioic acid" RELATED [ChemIDplus:] synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "achilleic acid" RELATED [ChemIDplus:] synonym: "equisetic acid" RELATED [ChemIDplus:] synonym: "citridic acid" RELATED [ChemIDplus:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185280 "Gmelin Registry Number" xref: ChemIDplus:499-12-7 "CAS Registry Number" xref: Beilstein:1725828 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:22210 [Term] id: CHEBI:32806 name: trans-aconitic acid alt_id: CHEBI:27070 alt_id: CHEBI:10719 def: "An aconitic acid that has formula C6H6O6." [] synonym: "(E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-Aconitic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:351088 "ChEMBL COMPOUND" xref: Gmelin:1606182 "Gmelin Registry Number" xref: Beilstein:1725830 "Beilstein Registry Number" xref: ChemIDplus:4023-65-8 "CAS Registry Number" xref: KEGG COMPOUND:4023-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C02341 "KEGG COMPOUND" is_a: CHEBI:22211 relationship: is_conjugate_acid_of CHEBI:15708 [Term] id: CHEBI:32805 name: cis-aconitic acid alt_id: CHEBI:10482 alt_id: CHEBI:23308 def: "An aconitic acid that has formula C6H6O6." [] synonym: "(Z)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-Aconitic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725829 "Beilstein Registry Number" xref: ChEMBL:351084 "ChEMBL COMPOUND" xref: ChemIDplus:585-84-2 "CAS Registry Number" xref: KEGG COMPOUND:C00417 "KEGG COMPOUND" xref: KEGG COMPOUND:585-84-2 "CAS Registry Number" is_a: CHEBI:22211 relationship: is_conjugate_acid_of CHEBI:16383 [Term] id: CHEBI:17516 name: but-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:13920 alt_id: CHEBI:22935 alt_id: CHEBI:3226 def: "A tricarboxylic acid that has formula C7H8O6." [] synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-homoaconitic acid" RELATED [UniProt:] synonym: "Homo-cis-aconitate" RELATED [KEGG COMPOUND:] synonym: "But-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [ChEBI:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJYPZFUWWJSAKC-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04002 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58174 [Term] id: CHEBI:15668 name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:279 alt_id: CHEBI:10954 alt_id: CHEBI:18629 def: "A 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond." [] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT [UniProt:] synonym: "(E)-4-oxobut-1-ene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(/CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ODTDYYZJDQGKQT-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04434 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17516 relationship: is_conjugate_acid_of CHEBI:57471 is_a: CHEBI:27093 [Term] id: CHEBI:30769 name: citric acid alt_id: CHEBI:23322 alt_id: CHEBI:41523 alt_id: CHEBI:3727 def: "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2." [] synonym: "H3cit" RELATED [IUPAC:] synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "citric acid" EXACT [UniProt:] synonym: "Citronensaeure" RELATED [ChEBI:] synonym: "CITRIC ACID" EXACT [PDBeChem:] synonym: "3-Carboxy-3-hydroxypentane-1,5-dioic acid" RELATED [HMDB:] synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:] synonym: "Citric acid" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:782061 "Beilstein Registry Number" xref: CiteXplore:22115968 "PubMed citation" xref: CiteXplore:16232627 "PubMed citation" xref: CiteXplore:17357118 "PubMed citation" xref: HMDB:HMDB00094 "HMDB" xref: CiteXplore:18298573 "PubMed citation" xref: CiteXplore:19288211 "PubMed citation" xref: CiteXplore:22373571 "PubMed citation" xref: CiteXplore:22509852 "PubMed citation" xref: ChEMBL:340769 "ChEMBL COMPOUND" xref: CiteXplore:22192423 "PubMed citation" xref: CiteXplore:11857437 "PubMed citation" xref: CiteXplore:18960216 "PubMed citation" xref: CiteXplore:14537820 "PubMed citation" xref: CiteXplore:15311880 "PubMed citation" xref: Gmelin:4240 "Gmelin Registry Number" xref: CiteXplore:22264346 "PubMed citation" xref: Wikipedia:Citric_Acid "Wikipedia" xref: MetaCyc:CIT "MetaCyc" xref: CiteXplore:11762832 "PubMed citation" xref: CiteXplore:15934243 "PubMed citation" xref: CiteXplore:17604395 "PubMed citation" xref: CiteXplore:11782123 "PubMed citation" xref: ChemIDplus:77-92-9 "CAS Registry Number" xref: NIST Chemistry WebBook:77-92-9 "CAS Registry Number" xref: Reaxys:782061 "Reaxys Registry Number" xref: PDBeChem:CIT "PDBeChem" xref: KEGG COMPOUND:C00158 "KEGG COMPOUND" xref: KEGG COMPOUND:77-92-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:35804 is_a: CHEBI:27093 relationship: has_role CHEBI:64049 relationship: has_role CHEBI:38161 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:33281 [Term] id: CHEBI:30835 name: 2-methylcitric acid alt_id: CHEBI:19696 alt_id: CHEBI:1203 def: "A tricarboxylic acid that has formula C7H10O7." [] synonym: "2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,2,3-butanetricarboxylic acid" RELATED [ChemIDplus:] synonym: "3-C-carboxy-2,4-dideoxy-2-methylpentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6061-96-7 "CAS Registry Number" xref: Beilstein:1794854 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30769 is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:15598 [Term] id: CHEBI:30836 name: (2R,3S)-2-methylcitric acid def: "A 2-methylcitric acid that has formula C7H10O7." [] synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-carboxy-2,4-dideoxy-2-methyl-D-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-WVBDSBKLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2332362 "Beilstein Registry Number" xref: KEGG COMPOUND:C02225 "KEGG COMPOUND" is_a: CHEBI:30835 relationship: is_conjugate_acid_of CHEBI:10860 [Term] id: CHEBI:50948 name: (2S,3S)-2-methylcitric acid def: "The (2S,3S)-diastereomer of 2-methylcitric acid." [] synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-carboxy-2,4-dideoxy-4-methyl-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2332363 "Beilstein Registry Number" is_a: CHEBI:30835 relationship: is_conjugate_acid_of CHEBI:58853 [Term] id: CHEBI:17852 name: homocitric acid alt_id: CHEBI:24609 alt_id: CHEBI:1147 def: "A tricarboxylic acid that has formula C7H10O7." [] synonym: "2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-carboxyadipic acid" RELATED [KEGG COMPOUND:] synonym: "Homocitric acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3562-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C01251 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36459 is_a: CHEBI:27093 [Term] id: CHEBI:17250 name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid alt_id: CHEBI:1797 alt_id: CHEBI:1128 alt_id: CHEBI:19611 alt_id: CHEBI:11585 alt_id: CHEBI:28186 alt_id: CHEBI:20327 def: "The 2-oxo derivative of homocitric acid." [] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT [UniProt:] synonym: "C7H8O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=RQMCNDRMPZBEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04115 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17852 relationship: is_conjugate_acid_of CHEBI:58075 is_a: CHEBI:27093 [Term] id: CHEBI:52222 name: (2R)-homocitric acid def: "The (R)-enantiomer of homocitric acid." [] synonym: "(R)-homocitric acid" RELATED [SUBMITTER:] synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylic acid" RELATED [SUBMITTER:] synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17852 relationship: is_conjugate_acid_of CHEBI:58884 [Term] id: CHEBI:29094 name: homoisocitric acid alt_id: CHEBI:24618 alt_id: CHEBI:11761 def: "A tricarboxylic acid that has formula C7H10O7." [] synonym: "3-carboxy-2-hydroxyadipic acid" RELATED [ChEBI:] synonym: "1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1794431 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:36456 [Term] id: CHEBI:30903 name: (-)-homoisocitric acid alt_id: CHEBI:5756 def: "A homoisocitric acid that has formula C7H10O7." [] synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5812906 "Beilstein Registry Number" xref: Beilstein:7478627 "Beilstein Registry Number" xref: ChEMBL:478545 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05662 "KEGG COMPOUND" is_a: CHEBI:29094 relationship: is_conjugate_acid_of CHEBI:15404 [Term] id: CHEBI:30887 name: isocitric acid alt_id: CHEBI:5998 alt_id: CHEBI:24886 def: "Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylic acid group." [] synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxypentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:] synonym: "Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: DrugBank:DB01727 "DrugBank" xref: Wikipedia:Isocitric_acid "Wikipedia" xref: MetaCyc:Isocitrate "MetaCyc" xref: HMDB:HMDB00193 "HMDB" xref: ChEMBL:659577 "ChEMBL COMPOUND" xref: Reaxys:1727945 "Reaxys Registry Number" xref: ChemIDplus:320-77-4 "CAS Registry Number" xref: Beilstein:1727945 "Beilstein Registry Number" xref: KEGG COMPOUND:320-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C00311 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:16087 relationship: is_conjugate_acid_of CHEBI:36454 relationship: has_role CHEBI:26619 [Term] id: CHEBI:151 name: D-threo-isocitric acid def: "An isocitric acid that has formula C6H8O7." [] synonym: "3-carboxy-2,3-dideoxy-L-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "ISOCITRIC ACID" RELATED [PDBeChem:] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727947 "Beilstein Registry Number" xref: KEGG COMPOUND:C00451 "KEGG COMPOUND" xref: Gmelin:1220309 "Gmelin Registry Number" xref: PDBeChem:ICT "PDBeChem" xref: KEGG COMPOUND:6061-97-8 "CAS Registry Number" xref: ChEMBL:478549 "ChEMBL COMPOUND" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:30889 relationship: is_conjugate_acid_of CHEBI:15562 [Term] id: CHEBI:160 name: D-erythro-isocitric acid def: "An isocitric acid that has formula C6H8O7." [] synonym: "3-carboxy-2,3-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:30810-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C04617 "KEGG COMPOUND" xref: Beilstein:1727946 "Beilstein Registry Number" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:43291 relationship: is_conjugate_acid_of CHEBI:15563 [Term] id: CHEBI:30889 name: L-threo-isocitric acid def: "An isocitric acid that has formula C6H8O7." [] synonym: "3-carboxy-2,3-dideoxy-D-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-FONMRSAGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727948 "Beilstein Registry Number" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:151 relationship: is_conjugate_acid_of CHEBI:30896 [Term] id: CHEBI:43291 name: L-erythro-isocitric acid alt_id: CHEBI:43289 alt_id: CHEBI:30888 def: "An isocitric acid that has formula C6H8O7." [] synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-3,4-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727949 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:30897 is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:160 [Term] id: CHEBI:16166 name: 2-caffeoylisocitric acid alt_id: CHEBI:11533 alt_id: CHEBI:1031 alt_id: CHEBI:19489 def: "The 2-caffeoyl derivative of isocitric acid." [] synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Caffeoylisocitrate" RELATED [KEGG COMPOUND:] synonym: "C15H14O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(C(OC(=O)\\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=KYSQDMNDMYECNZ-RQOWECAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02927 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30887 relationship: is_conjugate_acid_of CHEBI:57663 is_a: CHEBI:27093 [Term] id: CHEBI:25311 name: methylisocitric acid def: "A tricarboxylic acid that is isocitric acid substituted by a methyl group alpha- to one of the carboxylic acid groups." [] relationship: has_functional_parent CHEBI:30887 is_a: CHEBI:27093 [Term] id: CHEBI:15607 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid alt_id: CHEBI:18550 alt_id: CHEBI:189 alt_id: CHEBI:10869 def: "The (2S,3R)-diastereomer of methylisocitric acid." [] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "Methylisocitric acid" RELATED [KEGG COMPOUND:] synonym: "Methylisocitrate" RELATED [KEGG COMPOUND:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT [UniProt:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKPKXCSHMJWCF-WVBDSBKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04593 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57429 is_a: CHEBI:25311 [Term] id: CHEBI:16717 name: (Z)-but-2-ene-1,2,3-tricarboxylic acid alt_id: CHEBI:18819 alt_id: CHEBI:11084 alt_id: CHEBI:456 def: "A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions." [] synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Methylaconitate" RELATED [ChemIDplus:] synonym: "cis-2-Butene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "alpha-Methyl-cis-aconitate" RELATED [ChemIDplus:] synonym: "(Z)-but-2-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "cis-2-Methylaconitate" RELATED [KEGG COMPOUND:] synonym: "(Z)-But-2-ene-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6061-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C04225 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57872 [Term] id: CHEBI:19612 name: 2-hydroxy-5-carboxymethylmuconic acid is_a: CHEBI:27093 [Term] id: CHEBI:16281 name: 3-(2-carboxyethenyl)-cis,cis-muconic acid alt_id: CHEBI:1421 alt_id: CHEBI:11717 alt_id: CHEBI:19920 def: "A tricarboxylic acid that has formula C9H8O6." [] synonym: "(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Carboxyethenyl)-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconic acid" EXACT [UniProt:] synonym: "3-(2-carboxyvinyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(=CC(O)=O)/C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDXBDTUVVLFQV-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04366 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57713 [Term] id: CHEBI:17344 name: 2-carboxy-cis,cis-muconic acid alt_id: CHEBI:1036 alt_id: CHEBI:19496 alt_id: CHEBI:11535 def: "A tricarboxylic acid that has formula C7H6O6." [] synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "2-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C=C(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SLUDRBHRUDRZJZ-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03666 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58114 [Term] id: CHEBI:15749 name: 3-carboxy-cis,cis-muconic acid alt_id: CHEBI:19976 alt_id: CHEBI:12801 alt_id: CHEBI:11767 alt_id: CHEBI:11766 alt_id: CHEBI:1468 def: "The 3-carboxy derivative of cis,cis-muconic acid." [] synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "cis,cis-butadiene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "3-carboxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "3-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "cis,cis-Butadiene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "beta-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOVGYUGXHIVAY-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0191 "UM-BBD compID" xref: KEGG COMPOUND:C01163 "KEGG COMPOUND" xref: KEGG COMPOUND:1116-26-3 "CAS Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57496 [Term] id: CHEBI:15924 name: 5-oxopent-3-ene-1,2,5-tricarboxylic acid alt_id: CHEBI:12112 alt_id: CHEBI:12155 alt_id: CHEBI:2039 alt_id: CHEBI:20622 def: "A tricarboxylic acid that has formula C8H8O7." [] synonym: "5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxopent-3-ene-1,2,5-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-Carboxy-2-oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)C(O)=O)C(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04052 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:47963 name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid def: "A 5-oxopent-3-ene-1,2,5-tricarboxylic acid that has formula C8H8O7." [] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6141070 "Beilstein Registry Number" is_a: CHEBI:15924 relationship: is_conjugate_acid_of CHEBI:57568 [Term] id: CHEBI:20084 name: 3-hydroxytetradecane-1,3-4-tricarboxylic acid is_a: CHEBI:27093 [Term] id: CHEBI:15608 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid alt_id: CHEBI:18551 alt_id: CHEBI:190 alt_id: CHEBI:10870 def: "The (2S,3S)-diastereomer of 2-hydroxytridecane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT [UniProt:] synonym: "C16H28O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQIHPEKINXOMBM-WBMJQRKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04655 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:57430 [Term] id: CHEBI:37387 name: H3HP-DO3A def: "A tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10." [] synonym: "10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid" RELATED [ChEBI:] synonym: "calteridol" RELATED INN [ChemIDplus:] synonym: "2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H32N4O7" RELATED FORMULA [ChEBI:] synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132722-73-7 "CAS Registry Number" xref: Gmelin:664973 "Gmelin Registry Number" xref: Reaxys:7605409 "Reaxys Registry Number" xref: Beilstein:7605409 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:37388 relationship: has_parent_hydride CHEBI:37391 [Term] id: CHEBI:41974 name: H3[(2R)-HP-DO3A] alt_id: CHEBI:41969 alt_id: CHEBI:37389 def: "An optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10." [] synonym: "10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID" RELATED [PDBeChem:] synonym: "2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H32N4O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DO3 "PDBeChem" is_a: CHEBI:37387 [Term] id: CHEBI:22678 name: avenic acid A def: "A tricarboxylic acid that has formula C12H22N2O8." [] synonym: "AVA" RELATED [ChEBI:] synonym: "N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4539525 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: has_role CHEBI:24028 [Term] id: CHEBI:38154 name: (S,S,S)-avenic acid A def: "An avenic acid A that has formula C12H22N2O8." [] synonym: "N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5298479 "Beilstein Registry Number" xref: Beilstein:5298480 "Beilstein Registry Number" is_a: CHEBI:22678 relationship: has_role CHEBI:38155 relationship: is_enantiomer_of CHEBI:38153 [Term] id: CHEBI:38153 name: (R,R,R)-avenic acid A def: "An avenic acid A that has formula C12H22N2O8." [] synonym: "N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5298478 "Beilstein Registry Number" is_a: CHEBI:22678 relationship: is_enantiomer_of CHEBI:38154 [Term] id: CHEBI:47959 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid def: "A tricarboxylic acid that has formula C8H8O7." [] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:12113 [Term] id: CHEBI:2040 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid that has formula C8H8O7." [] synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxymethyl-2-hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-AGRHYVPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04186 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15376 is_a: CHEBI:47959 [Term] id: CHEBI:47960 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z)." [] synonym: "(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C(=C/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-IKENXXAYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6141790 "Beilstein Registry Number" xref: Reaxys:6141790 "Reaxys Registry Number" is_a: CHEBI:47959 relationship: is_conjugate_acid_of CHEBI:47961 [Term] id: CHEBI:18315 name: pyrroloquinoline quinone alt_id: CHEBI:45251 alt_id: CHEBI:7881 alt_id: CHEBI:49082 alt_id: CHEBI:26460 alt_id: CHEBI:14986 def: "A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." [] synonym: "coenzyme PQQ" RELATED [ChemIDplus:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione" RELATED [ChemIDplus:] synonym: "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid" RELATED [RESID:] synonym: "PQQ" RELATED [UniProt:] synonym: "methoxatin" RELATED [ChemIDplus:] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone" RELATED [RESID:] synonym: "PYRROLOQUINOLINE QUINONE" EXACT [PDBeChem:] synonym: "Pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] synonym: "Pyrroloquinoline quinone" EXACT [KEGG COMPOUND:] synonym: "Pyrrolo-quinoline quinone" RELATED [KEGG COMPOUND:] synonym: "PQQ" RELATED [KEGG COMPOUND:] synonym: "C14H6N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3596812 "Beilstein Registry Number" xref: COMe:MOL000073 "COMe" xref: RESID:AA0283 "RESID" xref: Gmelin:56633 "Gmelin Registry Number" xref: PDBeChem:PQQ "PDBeChem" xref: KEGG COMPOUND:C00113 "KEGG COMPOUND" xref: KEGG COMPOUND:72909-34-3 "CAS Registry Number" xref: ChemIDplus:72909-34-3 "CAS Registry Number" relationship: has_role CHEBI:27314 is_a: CHEBI:36141 relationship: is_conjugate_acid_of CHEBI:58442 is_a: CHEBI:27093 is_a: CHEBI:26461 [Term] id: CHEBI:49081 name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid def: "A cyclic ketone that has formula C14H14N2O8." [] synonym: "6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N2O8" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYDVEVERVKIFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15599 "KEGG COMPOUND" is_a: CHEBI:27093 is_a: CHEBI:26513 is_a: CHEBI:3992 relationship: is_conjugate_acid_of CHEBI:58778 [Term] id: CHEBI:50271 name: (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid def: "A tricarboxylic acid that has formula C14H16O9." [] synonym: "2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "SEPHCHC" RELATED [ChEBI:] synonym: "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid" RELATED [UniProt:] synonym: "(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCATPIYKOARSZ-OAIFWDMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58818 [Term] id: CHEBI:46032 name: benzene-1,3,5-tricarboxylic acid alt_id: CHEBI:46030 alt_id: CHEBI:33058 def: "A tricarboxylic acid that has formula C9H6O6." [] synonym: "1,3,5-BENZENETRICARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "trimesinic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxyisophthalic acid" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trimesic acid" RELATED [ChemIDplus:] synonym: "trimesitinic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-tricarboxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:226914 "ChEMBL COMPOUND" xref: PDBeChem:TMM "PDBeChem" xref: NIST Chemistry WebBook:554-95-0 "CAS Registry Number" xref: ChemIDplus:554-95-0 "CAS Registry Number" xref: Beilstein:2053080 "Beilstein Registry Number" xref: Gmelin:51147 "Gmelin Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:33061 [Term] id: CHEBI:7814 name: 2-oxaloglutaric acid def: "A tricarboxylic acid that has formula C7H8O7." [] synonym: "1-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxaloglutarate" RELATED [KEGG COMPOUND:] synonym: "C7H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYOHERBGXSPHQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05533 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:18356 name: pyrroloquinoline quinol alt_id: CHEBI:7882 alt_id: CHEBI:15030 alt_id: CHEBI:26526 def: "A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." [] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PQQH2" RELATED [UniProt:] synonym: "pyrrolo-quinoline quinol" RELATED [ChemIDplus:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol" RELATED [ChemIDplus:] synonym: "Reduced pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] synonym: "PQQH2" RELATED [KEGG COMPOUND:] synonym: "C14H8N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=QZMUBZJJJKIXKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3569830 "Beilstein Registry Number" xref: Gmelin:108440 "Gmelin Registry Number" xref: KEGG COMPOUND:C01359 "KEGG COMPOUND" xref: ChemIDplus:79127-57-4 "CAS Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58459 is_a: CHEBI:26461 [Term] id: CHEBI:55353 name: (2E)-but-2-ene-1,2,3-tricarboxylic acid def: "A tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions." [] synonym: "trans-2-methylaconitic acid" RELATED [SUBMITTER:] synonym: "(2E)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-trans-aconitic acid" RELATED [SUBMITTER:] synonym: "C7H8O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C(O)=O)=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:14702315 "PubMed citation" xref: Beilstein:2416239 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:58915 [Term] id: CHEBI:166055 name: trimellitic acid def: "Benzene substituted at the 1,2, and 4 positions by carboxy groups." [] synonym: "1,2,4-Benzenetricarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-Tricarboxybenzene" RELATED [ChemIDplus:] synonym: "1,3,4-Benzenetricarboxylic acid" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxyphthalic acid" RELATED [ChemIDplus:] synonym: "1,4,5-Benzenetricarboxylic acid" RELATED [ChemIDplus:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] synonym: "Benzene-1,2,4-tricarboxylic acid" RELATED [ChEMBL:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCGXLSVLAOJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2214815 "Beilstein Registry Number" xref: ChemIDplus:528-44-9 "CAS Registry Number" xref: NIST Chemistry WebBook:528-44-9 "CAS Registry Number" is_a: CHEBI:27093 [Term] id: CHEBI:55460 name: trimellityl group def: "An acyl group derived from trimellitic acid by the removal of a hydroxy substituent from the carboxy group at C-4." [] synonym: "3,4-dicarboxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TM" RELATED [ChEBI:] synonym: "C9H5O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:3805548 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:166055 [Term] id: CHEBI:45969 name: tricarballylic acid def: "A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group." [] synonym: "beta-carboxyglutaric acid" RELATED [ChemIDplus:] synonym: "3-carboxypentanedioic acid" RELATED [ChEBI:] synonym: "propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyglutaric acid" RELATED [ChEBI:] synonym: "TRICARBALLYLIC ACID" EXACT [PDBeChem:] synonym: "carballylic acid" RELATED [ChEBI:] synonym: "carboxymethylsuccinic acid" RELATED [ChEBI:] synonym: "1,2,3-propanetricarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:798744 "ChEMBL COMPOUND" xref: CiteXplore:19922747 "PubMed citation" xref: NIST Chemistry WebBook:99-14-9 "CAS Registry Number" xref: PDBeChem:TRC "PDBeChem" xref: ChemIDplus:99-14-9 "CAS Registry Number" xref: Reaxys:1783567 "Reaxys Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:62517 [Term] id: CHEBI:24669 name: hydroxy carboxylic acid synonym: "hydroxy carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:52618 name: 2-hydroxy carboxylic acid alt_id: CHEBI:1111 alt_id: CHEBI:13592 synonym: "a 2-hydroxy carboxylic acid" RELATED [ChEBI:] synonym: "2-Hydroxy carboxylate" RELATED [KEGG COMPOUND:] synonym: "C2H3O3R" RELATED FORMULA [ChEBI:] synonym: "OC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02929 "KEGG COMPOUND" is_a: CHEBI:24669 relationship: is_conjugate_acid_of CHEBI:58896 [Term] id: CHEBI:61355 name: 3-hydroxy carboxylic acid def: "Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group." [] synonym: "beta-hydroxy carboxylic acids" RELATED [ChEBI:] synonym: "beta-hydroxy carboxylic acid" RELATED [ChEBI:] synonym: "3-hydroxy carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24669 [Term] id: CHEBI:63655 name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid def: "A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group." [] synonym: "(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDADMCPDUNEBIX-CGDZNSRRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61355 [Term] id: CHEBI:25754 name: oxo carboxylic acid def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] synonym: "oxo acids" RELATED [IUPAC:] synonym: "oxo carboxylic acids" RELATED [ChEBI:] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33575 [Term] id: CHEBI:3716 name: cinoxacin alt_id: CHEBI:314701 def: "6,7-Methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections." [] synonym: "cinoxacino" RELATED INN [ChemIDplus:] synonym: "cinoxacinum" RELATED INN [ChemIDplus:] synonym: "cinoxacin" RELATED INN [ChemIDplus:] synonym: "1-ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cinoxacine" RELATED INN [ChemIDplus:] synonym: "1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid" RELATED [ChEMBL:] synonym: "C12H10N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3669965 "Patent" xref: Wikipedia:Cinoxacin "Wikipedia" xref: KEGG DRUG:D00872 "KEGG DRUG" xref: DrugBank:DB00827 "DrugBank" xref: Patent:DE2005104 "Patent" xref: Beilstein:1084304 "Beilstein Registry Number" xref: ChemIDplus:28657-80-9 "CAS Registry Number" xref: ChEMBL:3005575 "PubMed citation" is_a: CHEBI:38770 is_a: CHEBI:25754 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35441 [Term] id: CHEBI:52094 name: peroxy acid def: "An acid in which an acidic -OH group has been replaced by an -OOH group." [] synonym: "peracid" RELATED [ChEBI:] synonym: "peroxy acids" RELATED [ChEBI:] synonym: "peracids" RELATED [ChEBI:] synonym: "CHO3R" RELATED FORMULA [ChEBI:] is_a: CHEBI:24833 [Term] id: CHEBI:52091 name: 3-chloroperbenzoic acid def: "A peroxy acid that has formula C7H5ClO3." [] synonym: "MCPBA" RELATED [SUBMITTER:] synonym: "3-Chloroperoxybenzoic acid" RELATED [ChemIDplus:] synonym: "m-Chlorobenzoyl hydroperoxide" RELATED [ChemIDplus:] synonym: "meta-chloroperbenzoic acid" RELATED [SUBMITTER:] synonym: "3-chlorobenzenecarboperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-CPBA" RELATED [SUBMITTER:] synonym: "meta-chloroperoxybenzoic acid" RELATED [SUBMITTER:] synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:] synonym: "OOC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHQDETIJWKXCTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:937-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:937-14-4 "CAS Registry Number" xref: ChEMBL:595863 "ChEMBL COMPOUND" xref: Beilstein:608317 "Beilstein Registry Number" is_a: CHEBI:52094 [Term] id: CHEBI:35923 name: hydroperoxide def: "A monosubstitution product of hydrogen peroxide, HOOH." [] synonym: "hydroperoxides" RELATED [ChEBI:] synonym: "hydroperoxide" EXACT [ChEBI:] is_a: CHEBI:24651 relationship: has_part CHEBI:29792 [Term] id: CHEBI:35924 name: peroxol def: "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group." [] synonym: "organic hydroperoxides" RELATED [ChEBI:] synonym: "peroxols" RELATED [ChEBI:] synonym: "hydroperoxides" RELATED [IUPAC:] synonym: "peroxols" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2R" RELATED FORMULA [ChEBI:] synonym: "OO[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35923 is_a: CHEBI:36963 is_a: CHEBI:37863 [Term] id: CHEBI:41821 name: (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:37142 is_a: CHEBI:35924 [Term] id: CHEBI:47360 name: (2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:35924 is_a: CHEBI:37141 [Term] id: CHEBI:41792 name: (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:35924 is_a: CHEBI:25477 [Term] id: CHEBI:41784 name: (2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:35924 is_a: CHEBI:37847 [Term] id: CHEBI:41712 name: 2-hydroperoxycoelenterazine relationship: has_functional_parent CHEBI:2311 is_a: CHEBI:37847 is_a: CHEBI:35924 [Term] id: CHEBI:59623 name: (5R)-5-isopropenyl-2-methylcyclohexane-1-hydroperoxide def: "A hydroperoxide derived from (R)-limonene." [] synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1CC[C@H](CC1OO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h8-11H,1,4-6H2,2-3H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPSGOHUUMKVEZ-HWOCKDDLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20163165 "PubMed citation" is_a: CHEBI:35924 relationship: has_parent_hydride CHEBI:15382 relationship: has_role CHEBI:50904 relationship: has_role CHEBI:59174 [Term] id: CHEBI:59624 name: (5R)-5-isopropenyl-1,2-dimethylcyclohexane-1-hydroperoxide def: "A hydroperoxide obtained from (-)-carvone via sequential methylenation and hydroperoxidation." [] synonym: "(5R)-1,2-dimethyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CC1CC[C@H](CC1(C)OO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWAQGFGYJWLSH-HSOILSAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20163165 "PubMed citation" is_a: CHEBI:35924 relationship: has_role CHEBI:50904 relationship: has_role CHEBI:59174 relationship: has_functional_parent CHEBI:15400 [Term] id: CHEBI:59627 name: 4-isopropyl-1-methylcyclohexane-1-hydroperoxide def: "The 1-hydroperoxy derivative of p-menthane." [] synonym: "4-propan-2-yl-1-methylcyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-(1-methylethyl)cyclohexyl hydroperoxide" RELATED [ChEBI:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)(CC1)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGYLMBSLEMLUSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20163165 "PubMed citation" is_a: CHEBI:35924 relationship: has_role CHEBI:59174 relationship: has_role CHEBI:50904 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:61051 name: lipid hydroperoxide def: "A peroxol that is the primary oxygenated product of a polyunsaturated fatty acid." [] synonym: "lipid hydroperoxides" RELATED [ChEBI:] is_a: CHEBI:35924 [Term] id: CHEBI:61050 name: alkyl hydroperoxide def: "A peroxol R-OOH where the substituent R is an alkyl group." [] is_a: CHEBI:35924 [Term] id: CHEBI:25644 name: octyl hydroperoxide def: "An alkyl hydroperoxide that has formula C8H18O2." [] synonym: "octaneperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "n-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "octyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "octane hydroperoxide" RELATED [UM-BBD:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BESWQAXCVAOXFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0608 "UM-BBD compID" xref: Beilstein:1698104 "Beilstein Registry Number" xref: UM-BBD:7530-07-6 "CAS Registry Number" is_a: CHEBI:61050 [Term] id: CHEBI:64090 name: tert-butyl hydroperoxide def: "An alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes." [] synonym: "2-Hydroperoxy-2-methylpropane" RELATED [ChemIDplus:] synonym: "TBHP" RELATED [ChEBI:] synonym: "Dimethylethyl hydroperoxide" RELATED [NIST Chemistry WebBook:] synonym: "tert-butyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroperoxyde de butyle tertiaire" RELATED [NIST Chemistry WebBook:] synonym: "tert-Butylhydroperoxide" RELATED [ChemIDplus:] synonym: "1,1-Dimethylethyl hydroperoxide" RELATED [ChemIDplus:] synonym: "t-butyl hydroperoxide" RELATED [ChEBI:] synonym: "t-Butylhydroperoxide" RELATED [NIST Chemistry WebBook:] synonym: "Tertiary-butyl hydroperoxide" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIHOLLKRGTVIJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-91-2 "CAS Registry Number" xref: CiteXplore:21418283 "PubMed citation" xref: ChEMBL:365419 "ChEMBL COMPOUND" xref: CiteXplore:22037478 "PubMed citation" xref: Reaxys:1098280 "Reaxys Registry Number" xref: Wikipedia:Tert-Butyl_hydroperoxide "Wikipedia" xref: CiteXplore:22337620 "PubMed citation" xref: ChemIDplus:1098280 "Beilstein Registry Number" xref: ChemIDplus:75-91-2 "CAS Registry Number" xref: CiteXplore:22369679 "PubMed citation" xref: CiteXplore:22039964 "PubMed citation" xref: CiteXplore:22326806 "PubMed citation" is_a: CHEBI:61050 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:63248 [Term] id: CHEBI:61137 name: metal hydroperoxide def: "A hydroperoxide having the skeleton M-OOH, in which M is any metal." [] synonym: "metal hydroperoxides" RELATED [ChEBI:] xref: CiteXplore:12240109 "PubMed citation" is_a: CHEBI:35923 [Term] id: CHEBI:33822 name: organic hydroxy compound alt_id: CHEBI:64710 def: "An organic compound having at least one hydroxy group attached to a carbon atom." [] synonym: "organic hydroxy compounds" RELATED [ChEBI:] synonym: "organic alcohol" RELATED [ChEBI:] synonym: "hydroxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24651 is_a: CHEBI:50860 [Term] id: CHEBI:30879 name: alcohol alt_id: CHEBI:22288 alt_id: CHEBI:13804 alt_id: CHEBI:2553 def: "A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom." [] synonym: "alcohols" EXACT IUPAC_NAME [IUPAC:] synonym: "Alcohol" EXACT [KEGG COMPOUND:] synonym: "CHOR3" RELATED FORMULA [ChEBI:] synonym: "HOR" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([*])([*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00069 "KEGG COMPOUND" is_a: CHEBI:33822 [Term] id: CHEBI:26244 name: prenols def: "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] synonym: "prenols" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:4207873 "PubMed citation" xref: CiteXplore:3113948 "PubMed citation" is_a: CHEBI:24913 is_a: CHEBI:30879 [Term] id: CHEBI:26199 name: polyprenol is_a: CHEBI:26244 [Term] id: CHEBI:23577 name: decaprenol is_a: CHEBI:26199 [Term] id: CHEBI:25582 name: nonaprenol is_a: CHEBI:26199 [Term] id: CHEBI:26718 name: solanesol is_a: CHEBI:25582 [Term] id: CHEBI:27191 name: undecaprenols def: "Polyprenols comprising eleven prenyl units with a terminal hydroxy group." [] is_a: CHEBI:26199 [Term] id: CHEBI:61216 name: ditrans,polycis-undecaprenol def: "An undecaprenol where the geometry of the double bonds is specified as (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)." [] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "di-trans,poly-cis-undecaprenol" RELATED [UniProt:] synonym: "C55H90O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXKJNHBRVLCYFX-NTDVEAECSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6757575 "Beilstein Registry Number" xref: Reaxys:6757575 "Reaxys Registry Number" is_a: CHEBI:27191 [Term] id: CHEBI:16591 name: all-trans-undecaprenol alt_id: CHEBI:9862 alt_id: CHEBI:15283 def: "An undecaprenol that has formula C55H90O." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenol" RELATED [KEGG COMPOUND:] synonym: "C55H90O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXKJNHBRVLCYFX-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15575-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01968 "KEGG COMPOUND" is_a: CHEBI:24026 is_a: CHEBI:27191 [Term] id: CHEBI:16091 name: dolichol alt_id: CHEBI:4686 alt_id: CHEBI:23877 alt_id: CHEBI:57636 alt_id: CHEBI:14190 def: "Any one of a group of prenol derivatives made up of varying numbers of isoprene units terminating in an alpha-saturated isoprenoid group, containing an alcohol functional group." [] synonym: "alpha-(4-hydroxy-2-methylbutyl)-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydropolyprenol" RELATED [IUBMB:] synonym: "Dolichol" EXACT [KEGG COMPOUND:] synonym: "dolichols" RELATED [ChEBI:] synonym: "C20H36O(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00381 "KEGG COMPOUND" is_a: CHEBI:24913 is_a: CHEBI:26199 [Term] id: CHEBI:23883 name: dolichyl group synonym: "C25H43" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16091 is_a: CHEBI:24433 [Term] id: CHEBI:16030 name: acyldolichol alt_id: CHEBI:2464 alt_id: CHEBI:22228 alt_id: CHEBI:13729 def: "Dolichol esterified at the terminal hydroxy group." [] synonym: "Acyldolichol" EXACT [KEGG COMPOUND:] synonym: "acyldolichols" RELATED [ChEBI:] synonym: "acyldolichol" EXACT [UniProt:] synonym: "C21H35O2R(C5H8)n" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01884 "KEGG COMPOUND" is_a: CHEBI:35701 relationship: has_functional_parent CHEBI:16091 [Term] id: CHEBI:28600 name: farnesol alt_id: CHEBI:4978 alt_id: CHEBI:24014 alt_id: CHEBI:24013 def: "A farnesane sesquiterpenoid that has formula C15H26O." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "farnesyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST Chemistry WebBook:] synonym: "Farnesol" EXACT [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1763926 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01493 "KEGG COMPOUND" xref: ChemIDplus:4602-84-0 "CAS Registry Number" is_a: CHEBI:36757 is_a: CHEBI:15734 is_a: CHEBI:26244 [Term] id: CHEBI:42680 name: (2-cis,6-cis)-farnesol alt_id: CHEBI:42672 alt_id: CHEBI:35965 def: "A farnesol that has formula C15H26O." [] synonym: "FARNESOL" RELATED [PDBeChem:] synonym: "cis,cis-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(Z,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-FBXUGWQNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FOH "PDBeChem" xref: Beilstein:1723036 "Beilstein Registry Number" xref: NIST Chemistry WebBook:16106-95-9 "CAS Registry Number" is_a: CHEBI:28600 [Term] id: CHEBI:35966 name: (2-trans,6-cis)-farnesol def: "A farnesol that has formula C15H26O." [] synonym: "(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-cis-farnesol" RELATED [ChEBI:] synonym: "(E,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-GNESMGCMSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3879-60-5 "CAS Registry Number" xref: Beilstein:1723037 "Beilstein Registry Number" is_a: CHEBI:28600 [Term] id: CHEBI:16774 name: (2-cis,6-trans)-farnesol alt_id: CHEBI:19514 alt_id: CHEBI:1282 alt_id: CHEBI:11485 def: "A farnesol that has formula C15H26O." [] synonym: "(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "(2Z,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z,6E)-farnesol" RELATED [UniProt:] synonym: "(Z,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "cis,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-cis,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723038 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3790-71-4 "CAS Registry Number" xref: ChemIDplus:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C03220 "KEGG COMPOUND" is_a: CHEBI:28600 [Term] id: CHEBI:16619 name: (2-trans,6-trans)-farnesol alt_id: CHEBI:1286 alt_id: CHEBI:11487 alt_id: CHEBI:19788 def: "A farnesol that has formula C15H26O." [] synonym: "(E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesol" RELATED [UniProt:] synonym: "trans-farnesol" RELATED [ChemIDplus:] synonym: "(E,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "all-trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-alpha-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0103010001 "LIPID MAPS instance" xref: Gmelin:2210148 "Gmelin Registry Number" xref: ChEMBL:133134 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:106-28-5 "CAS Registry Number" xref: Beilstein:1723039 "Beilstein Registry Number" xref: KEGG COMPOUND:C01126 "KEGG COMPOUND" xref: ChemIDplus:106-28-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:42362 is_a: CHEBI:28600 [Term] id: CHEBI:24221 name: 3,7-dimethylocta-2,6-dien-1-ol def: "An octadienol that has formula C10H18O." [] synonym: "3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChEBI:] synonym: "3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H]C(CO)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8132082 "Beilstein Registry Number" xref: Gmelin:2352439 "Gmelin Registry Number" is_a: CHEBI:26244 is_a: CHEBI:25409 is_a: CHEBI:25639 [Term] id: CHEBI:17447 name: geraniol alt_id: CHEBI:5329 alt_id: CHEBI:14297 alt_id: CHEBI:24219 def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." [] synonym: "(E)-geraniol" RELATED [ChemIDplus:] synonym: "geraniol" EXACT [UniProt:] synonym: "trans-geraniol" RELATED [ChemIDplus:] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-nerol" RELATED [ChemIDplus:] synonym: "geranyl alcohol" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "lemonol" RELATED [ChemIDplus:] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "t-geraniol" RELATED [NIST Chemistry WebBook:] synonym: "Geraniol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1722456 "Beilstein Registry Number" xref: ChEMBL:132823 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102010016 "LIPID MAPS instance" xref: Wikipedia:Geraniol "Wikipedia" xref: NIST Chemistry WebBook:106-24-1 "CAS Registry Number" xref: Gmelin:185248 "Gmelin Registry Number" xref: KEGG COMPOUND:C01500 "KEGG COMPOUND" xref: KEGG COMPOUND:106-24-1 "CAS Registry Number" xref: ChemIDplus:106-24-1 "CAS Registry Number" is_a: CHEBI:24221 [Term] id: CHEBI:29452 name: nerol alt_id: CHEBI:24220 alt_id: CHEBI:7523 def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." [] synonym: "(Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "cis-geraniol" RELATED [ChEBI:] synonym: "neryl alcohol" RELATED [ChemIDplus:] synonym: "2-cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "(Z)-geraniol" RELATED [ChemIDplus:] synonym: "(2Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nerol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722455 "Beilstein Registry Number" xref: ChEMBL:545608 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102010010 "LIPID MAPS instance" xref: NIST Chemistry WebBook:106-25-2 "CAS Registry Number" xref: Beilstein:1722454 "Beilstein Registry Number" xref: ChemIDplus:106-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C09871 "KEGG COMPOUND" xref: KEGG COMPOUND:106-25-2 "CAS Registry Number" is_a: CHEBI:24221 [Term] id: CHEBI:36759 name: geranylfarnesol alt_id: CHEBI:24226 alt_id: CHEBI:24227 is_a: CHEBI:26244 is_a: CHEBI:26660 [Term] id: CHEBI:24229 name: geranylgeraniol def: "A prenol that has formula C20H34O." [] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7614-21-3 "CAS Registry Number" xref: Beilstein:1797446 "Beilstein Registry Number" is_a: CHEBI:26244 is_a: CHEBI:23849 [Term] id: CHEBI:46762 name: (E,E,E)-geranylgeraniol alt_id: CHEBI:5334 alt_id: CHEBI:18633 def: "A geranylgeraniol that has formula C20H34O." [] synonym: "Geranylgeraniol" RELATED [KEGG COMPOUND:] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-QIRCYJPOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:605954 "ChEMBL COMPOUND" xref: Beilstein:1913779 "Beilstein Registry Number" xref: KEGG COMPOUND:C09094 "KEGG COMPOUND" xref: KEGG COMPOUND:24034-73-9 "CAS Registry Number" is_a: CHEBI:24229 [Term] id: CHEBI:18822 name: (Z,Z,Z)-geranylgeraniol def: "A geranylgeraniol that has formula C20H34O." [] synonym: "nerylnerol" RELATED [ChEBI:] synonym: "(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-XBQSVVNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5745026 "Beilstein Registry Number" is_a: CHEBI:24229 [Term] id: CHEBI:64235 name: (6E)-8-hydroxygeraniol def: "A monoterpenoid that is geraniol bearing a hydroxy substituent at position 8." [] synonym: "(E)-8-hydroxygeraniol" RELATED [ChEBI:] synonym: "(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxygeraniol" RELATED [KEGG COMPOUND:] synonym: "trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PREUOUJFXMCMSJ-TXFIJWAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26488-97-1 "CAS Registry Number" xref: SUBMITTER:CPD-7857 "MetaCyc" xref: SUBMITTER:C17621 "KEGG COMPOUND" xref: Reaxys:4659963 "Reaxys Registry Number" is_a: CHEBI:25409 is_a: CHEBI:26244 is_a: CHEBI:23824 [Term] id: CHEBI:5653 name: hemiacetal def: "A compound having the general formula RR'C(OH)OR'' (R'' =/= H)." [] synonym: "hemiacetals" RELATED [ChEBI:] synonym: "hemiacetals" EXACT IUPAC_NAME [IUPAC:] synonym: "Hemiacetal" EXACT [KEGG COMPOUND:] synonym: "CH2O2R2" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:30879 [Term] id: CHEBI:38131 name: lactol def: "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues." [] synonym: "lactols" RELATED [ChEBI:] synonym: "lactols" EXACT IUPAC_NAME [IUPAC:] synonym: "lactol" EXACT [IUPAC:] is_a: CHEBI:5653 [Term] id: CHEBI:26 name: (+)-iridodial lactol def: "A lactol that has formula C10H16O2." [] synonym: "(+)-Iridodial" RELATED [KEGG COMPOUND:] synonym: "(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJGPEAXUHQRLNC-JZKKDOLYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1239016 "Beilstein Registry Number" xref: KEGG COMPOUND:C09804 "KEGG COMPOUND" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0102070017 "LIPID MAPS instance" is_a: CHEBI:38131 is_a: CHEBI:25409 [Term] id: CHEBI:2317 name: 8-epiiridodial lactol def: "A lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R." [] synonym: "8-Epiiridodial" RELATED [KEGG COMPOUND:] synonym: "(1R,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJGPEAXUHQRLNC-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6500409 "Reaxys Registry Number" xref: Beilstein:6500409 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102070022 "LIPID MAPS instance" xref: KEGG COMPOUND:C11651 "KEGG COMPOUND" is_a: CHEBI:38131 is_a: CHEBI:25409 [Term] id: CHEBI:64435 name: arugosin A (lactol form) def: "A dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8." [] synonym: "1,6,10-trihydroxy-8-methyl-2-(3-methylbut-2-en-1-yl)-7-[(3-methylbut-2-en-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "arugosin A (hemiacetal form)" RELATED [ChEBI:] synonym: "C25H28O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(OC(O)c12)ccc(CC=C(C)C)c3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-18-20(22(16)27)23(28)19-17(26)12-15(5)24(21(19)25(29)31-18)30-11-10-14(3)4/h6,8-10,12,25-27,29H,7,11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFHNNILBVLUOKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21658102 "PubMed citation" xref: ChEMBL:602747 "ChEMBL COMPOUND" xref: Reaxys:2025563 "Reaxys Registry Number" is_a: CHEBI:38131 is_a: CHEBI:3992 is_a: CHEBI:33853 is_a: CHEBI:38926 relationship: is_tautomer_of CHEBI:64439 is_a: CHEBI:64440 [Term] id: CHEBI:59772 name: hemiketal def: "A hemiacetal having the structure RR'C(OH)R'' (R, R', R'' =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group." [] synonym: "hemiketals" RELATED [ChEBI:] is_a: CHEBI:5653 [Term] id: CHEBI:59780 name: cyclic hemiketal def: "A hemiacetal having the structure R2C(OH)OR (R =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. The term 'cyclic hemiketals', once abandoned by IUPAC, has been reinstated as a subclass of hemiacetals." [] synonym: "cyclic hemiketals" RELATED [ChEBI:] is_a: CHEBI:59772 [Term] id: CHEBI:37714 name: D-fructopyranose def: "A fructopyranose having D-configuration." [] synonym: "D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructopyranose" EXACT [UniProt:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:102547 "Gmelin Registry Number" xref: CiteXplore:19136981 "PubMed citation" xref: Reaxys:1907319 "Reaxys Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: Beilstein:1907319 "Beilstein Registry Number" is_a: CHEBI:28614 is_a: CHEBI:15824 is_a: CHEBI:59780 relationship: has_role CHEBI:50505 [Term] id: CHEBI:41005 name: beta-D-fructopyranose alt_id: CHEBI:41000 alt_id: CHEBI:37717 def: "A D-fructopyranose in which the anomeric centre has beta-configuration." [] synonym: "BETA-D-FRUCTOPYRANOSE" EXACT [PDBeChem:] synonym: "beta-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12477047 "PubMed citation" xref: CiteXplore:20852065 "PubMed citation" xref: Reaxys:1423189 "Reaxys Registry Number" xref: CiteXplore:16038890 "PubMed citation" xref: PDB:3OAY "PDB" xref: PDBeChem:BDF "PDBeChem" xref: Gmelin:1007082 "Gmelin Registry Number" xref: ChemIDplus:7660-25-5 "CAS Registry Number" xref: ChemIDplus:1423189 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7660-25-5 "CAS Registry Number" is_a: CHEBI:37714 relationship: is_enantiomer_of CHEBI:37729 [Term] id: CHEBI:37719 name: alpha-D-fructopyranose def: "A D-fructopyranose that has formula C6H12O6." [] synonym: "alpha-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1423186 "Beilstein Registry Number" xref: Beilstein:5730130 "Beilstein Registry Number" is_a: CHEBI:37714 relationship: is_enantiomer_of CHEBI:37728 [Term] id: CHEBI:8925 name: ryanodine def: "An insecticide alkaloid isolated from South American plant Ryania speciosa." [] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ryanodine" EXACT [KEGG COMPOUND:] synonym: "ryanodol, 3-(1H-pyrrole-2-carboxylate)" RELATED [ChemIDplus:] synonym: "Ryanodin" RELATED [ChEBI:] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" RELATED [IUPAC:] synonym: "C25H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJSYXNQGLHBRRK-SFEDZAPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08705 "KEGG COMPOUND" xref: Beilstein:6079034 "Beilstein Registry Number" xref: KEGG COMPOUND:15662-33-6 "CAS Registry Number" xref: ChemIDplus:15662-33-6 "CAS Registry Number" relationship: has_role CHEBI:38809 relationship: has_role CHEBI:22917 is_a: CHEBI:22315 is_a: CHEBI:59780 [Term] id: CHEBI:18073 name: xanthoaphin alt_id: CHEBI:10062 alt_id: CHEBI:15320 alt_id: CHEBI:27321 def: "The product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73)." [] synonym: "xanthoaphin-fb" RELATED [ChEBI:] synonym: "(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthoaphin" EXACT [KEGG COMPOUND:] synonym: "C30H26O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNUPXDLGAHSVEQ-YSPTYUJLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102020 "Beilstein Registry Number" xref: KEGG COMPOUND:C01863 "KEGG COMPOUND" xref: KEGG COMPOUND:1674-44-8 "CAS Registry Number" is_a: CHEBI:51958 is_a: CHEBI:59772 [Term] id: CHEBI:61749 name: enfumafungin def: "A triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells." [] synonym: "(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aS)-3-acetoxy-2-(beta-D-glucopyranosyloxy)-13-hydroxy-1,6a,8,10a-tetramethyl-8-[(2R)-3-methylbutan-2-yl]-1,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H60O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAOFPTKYKOAKGZ-CRWQHXLTSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10639364 "PubMed citation" is_a: CHEBI:61778 relationship: has_role CHEBI:35718 is_a: CHEBI:5653 [Term] id: CHEBI:62734 name: 2,7-dihydroxy-4'-methoxyisoflavanone def: "A member of the class of isoflavanones that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position." [] synonym: "2,7-dihydroxy-4'-methoxyisoflavanone" EXACT [UniProt:] synonym: "2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PKQQPELXMZRYJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16190 "KEGG COMPOUND" xref: MetaCyc:CPD-3502 "MetaCyc" is_a: CHEBI:38741 is_a: CHEBI:5653 [Term] id: CHEBI:46789 name: hydroxyether is_a: CHEBI:25698 is_a: CHEBI:30879 [Term] id: CHEBI:46788 name: 2-ethoxyethanol alt_id: CHEBI:34272 alt_id: CHEBI:42340 def: "A hydroxyether that has formula C4H10O2." [] synonym: "ethylene glycol ethyl ether" RELATED [ChemIDplus:] synonym: "2EE" RELATED [NIST Chemistry WebBook:] synonym: "ethylene glycol monoethyl ether" RELATED [ChemIDplus:] synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "HOCH2CH2OC2H5" RELATED [NIST Chemistry WebBook:] synonym: "2-ethoxyethyl alcohol" RELATED [ChemIDplus:] synonym: "beta-ethoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "Oxitol" RELATED [ChemIDplus:] synonym: "Cellosolve" RELATED [ChemIDplus:] synonym: "2-Ethoxyethanol" EXACT [KEGG COMPOUND:] synonym: "2-ETHOXYETHANOL" EXACT [PDBeChem:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-80-5 "CAS Registry Number" xref: Beilstein:1098271 "Beilstein Registry Number" xref: NIST Chemistry WebBook:110-80-5 "CAS Registry Number" xref: ChEMBL:291624 "ChEMBL COMPOUND" xref: Gmelin:82142 "Gmelin Registry Number" xref: KEGG COMPOUND:110-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C14687 "KEGG COMPOUND" xref: PDBeChem:ETX "PDBeChem" is_a: CHEBI:46789 relationship: has_role CHEBI:48356 [Term] id: CHEBI:46790 name: 2-methoxyethanol alt_id: CHEBI:19677 alt_id: CHEBI:44217 def: "A hydroxyether that has formula C3H8O2." [] synonym: "methyl oxitol" RELATED [ChemIDplus:] synonym: "HOCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxy-2-methoxyethane" RELATED [ChemIDplus:] synonym: "beta-methoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "Methyl cellosolve" RELATED [ChemIDplus:] synonym: "monomethyl ethylene glycol ether" RELATED [ChemIDplus:] synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-1-ethanol" RELATED [ChemIDplus:] synonym: "3-oxa-1-butanol" RELATED [ChemIDplus:] synonym: "2-hydroxyethyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-METHOXYETHANOL" EXACT [PDBeChem:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNWFRZJHXBZDAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:615029 "ChEMBL COMPOUND" xref: Gmelin:81877 "Gmelin Registry Number" xref: ChemIDplus:109-86-4 "CAS Registry Number" xref: NIST Chemistry WebBook:109-86-4 "CAS Registry Number" xref: ChemIDplus:1731074 "Beilstein Registry Number" xref: PDBeChem:MXE "PDBeChem" relationship: has_role CHEBI:48356 is_a: CHEBI:46789 [Term] id: CHEBI:46791 name: methoxymethanol def: "A hydroxyether that has formula C2H6O2." [] synonym: "methoxymethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHWYCFISAQVCCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4461-52-3 "CAS Registry Number" xref: Beilstein:1900186 "Beilstein Registry Number" xref: Gmelin:100639 "Gmelin Registry Number" is_a: CHEBI:46789 [Term] id: CHEBI:46792 name: hydroxypolyether is_a: CHEBI:46789 is_a: CHEBI:46774 [Term] id: CHEBI:41323 name: tetraethylene glycol monooctyl ether def: "A hydroxypolyether that has formula C16H34O5." [] synonym: "(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE" RELATED [PDBeChem:] synonym: "3,6,9,12-tetraoxaicosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylene glycol monoctyl ether" RELATED [ChemIDplus:] synonym: "3,6,9,12-tetraoxaeicosan-1-ol" RELATED [ChemIDplus:] synonym: "C16H34O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FEOZZFHAVXYAMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:C8E "PDBeChem" xref: ChemIDplus:19327-39-0 "CAS Registry Number" xref: Beilstein:1781226 "Beilstein Registry Number" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:44920 [Term] id: CHEBI:44752 name: hexaethylene glycol monomethyl ether def: "A hydroxypolyether that has formula C13H28O7." [] synonym: "2,5,8,11,14,17-hexaoxanonadecan-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexaethylene glycol monomethyl ether" EXACT [NIST Chemistry WebBook:] synonym: "2,5,8,11,14,17-HEXAOXANONADECAN-19-OL" RELATED [PDBeChem:] synonym: "C13H28O7" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHGCKHKTAJLOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2362829 "Gmelin Registry Number" xref: PDBeChem:P15 "PDBeChem" xref: Beilstein:1784773 "Beilstein Registry Number" xref: ChemIDplus:23601-40-3 "CAS Registry Number" xref: NIST Chemistry WebBook:23601-40-3 "CAS Registry Number" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:49793 [Term] id: CHEBI:44817 name: heptacosaethylene glycol monomethyl ether def: "A hydroxypolyether that has formula C55H112O28." [] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL" RELATED [PDBeChem:] synonym: "C55H112O28" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ISGUIIHZEJGUGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEU "PDBeChem" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:46795 [Term] id: CHEBI:46793 name: poly(ethylene glycol) alt_id: CHEBI:53230 def: "A polymer composed of repeating ethyleneoxy units." [] synonym: "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [NIST Chemistry WebBook:] synonym: "1,2-ethanediol homopolymer" RELATED [ChemIDplus:] synonym: "Polyaethylenglykole" RELATED [ChEBI:] synonym: "PEG" RELATED [ChemIDplus:] synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" RELATED [NIST Chemistry WebBook:] synonym: "ethylene glycol homopolymer" RELATED [ChemIDplus:] synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Macrogol" RELATED [ChemIDplus:] synonym: "Polyethylene glycol" RELATED [ChemIDplus:] synonym: "alpha,omega-hydroxypoly(ethylene oxide)" RELATED [NIST Chemistry WebBook:] synonym: "polyethylene glycols" RELATED [ChEBI:] synonym: "ethylene glycol polymer" RELATED [ChemIDplus:] synonym: "polyethylene glycol" RELATED [ChEBI:] synonym: "Polyaethylenglykol" RELATED [ChEBI:] synonym: "Glycols, polyethylene" RELATED [ChemIDplus:] synonym: "polyoxyethylene" RELATED [SUBMITTER:] synonym: "poly(ethyleneoxide)" RELATED [SUBMITTER:] synonym: "PEG" RELATED [ChEBI:] synonym: "PEO" RELATED [SUBMITTER:] synonym: "poly(oxyethylene)" RELATED [SUBMITTER:] synonym: "polyethylene oxide" RELATED [SUBMITTER:] synonym: "POE" RELATED [SUBMITTER:] synonym: "(C2H4O)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:25322-68-3 "CAS Registry Number" xref: Beilstein:8197326 "Beilstein Registry Number" xref: ChemIDplus:25322-68-3 "CAS Registry Number" is_a: CHEBI:46792 [Term] id: CHEBI:39524 name: dodecaethylene glycol def: "A poly(ethylene glycol) that has formula C24H50O13." [] synonym: "DODECAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H50O13" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRZXKWFJEFFURH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:12P "PDBeChem" xref: Beilstein:1895802 "Beilstein Registry Number" xref: ChemIDplus:6790-09-6 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:39784 name: nonaethylene glycol def: "A poly(ethylene glycol) that has formula C18H38O10." [] synonym: "3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "NONAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "C18H38O10" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZUUTMGDONTGTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:2PE "PDBeChem" xref: ChemIDplus:1804294 "Beilstein Registry Number" xref: ChemIDplus:3386-18-3 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46859 name: polidocanol alt_id: CHEBI:34927 alt_id: CHEBI:41445 def: "A hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group." [] synonym: "nonaethylene glycol monolauryl ether" RELATED [ChEBI:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonaethylene glycol monododecyl ether" RELATED [KEGG COMPOUND:] synonym: "Polidocanol" EXACT [KEGG COMPOUND:] synonym: "DODECYL NONA ETHYLENE GLYCOL ETHER" RELATED [PDBeChem:] synonym: "C30H62O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ONJQDTZCDSESIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1895308 "Reaxys Registry Number" xref: CiteXplore:20737152 "PubMed citation" xref: CiteXplore:22241291 "PubMed citation" xref: CiteXplore:22309639 "PubMed citation" xref: CiteXplore:21290126 "PubMed citation" xref: CiteXplore:21849198 "PubMed citation" xref: CiteXplore:21740464 "PubMed citation" xref: CiteXplore:21818522 "PubMed citation" xref: CiteXplore:19161266 "PubMed citation" xref: CiteXplore:22050766 "PubMed citation" xref: CiteXplore:21111641 "PubMed citation" xref: Wikipedia:Polidocanol "Wikipedia" xref: CiteXplore:15288214 "PubMed citation" xref: CiteXplore:19912070 "PubMed citation" xref: CiteXplore:21393261 "PubMed citation" xref: CiteXplore:22238058 "PubMed citation" xref: CiteXplore:20348378 "PubMed citation" xref: ChEMBL:794073 "ChEMBL COMPOUND" xref: Beilstein:1895308 "Beilstein Registry Number" xref: CiteXplore:22230599 "PubMed citation" xref: CiteXplore:21557180 "PubMed citation" xref: KEGG COMPOUND:C13493 "KEGG COMPOUND" xref: KEGG COMPOUND:3055-99-0 "CAS Registry Number" xref: ChemIDplus:3055-99-0 "CAS Registry Number" xref: PDBeChem:CE9 "PDBeChem" relationship: has_role CHEBI:38828 relationship: has_role CHEBI:50908 relationship: has_role CHEBI:63923 relationship: has_functional_parent CHEBI:39784 is_a: CHEBI:46792 [Term] id: CHEBI:59168 name: nonaethylene glycol monomethyl ether def: "Nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy." [] synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "O-methyl-nonaethyleneglycol" RELATED [ChEBI:] synonym: "C19H40O10" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHAVLIDQNWEKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1805477 "Beilstein Registry Number" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:39784 [Term] id: CHEBI:44920 name: tetraethylene glycol def: "A poly(ethylene glycol) that has formula C8H18O5." [] synonym: "3,6,9-trioxaundecane-1,11-diol" RELATED [ChemIDplus:] synonym: "3,6,9-trioxaundecan-1,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "PEG-4" RELATED [NIST Chemistry WebBook:] synonym: "TETRAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O5" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHCKJMYHZGTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PG4 "PDBeChem" xref: ChemIDplus:1634320 "Beilstein Registry Number" xref: ChemIDplus:112-60-7 "CAS Registry Number" xref: ChEMBL:797604 "ChEMBL COMPOUND" xref: Gmelin:102668 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-60-7 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:39631 name: pentaethylene glycol def: "A poly(ethylene glycol) that has formula C10H22O6." [] synonym: "PENTAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "3,6,9,12-tetraoxatetradecane-1,14-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "HO[CH2CH2O]5H" RELATED [NIST Chemistry WebBook:] synonym: "C10H22O6" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLFNLZLINWHATN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4792-15-8 "CAS Registry Number" xref: ChEMBL:792116 "ChEMBL COMPOUND" xref: ChemIDplus:4792-15-8 "CAS Registry Number" xref: Gmelin:722135 "Gmelin Registry Number" xref: PDBeChem:1PE "PDBeChem" xref: ChemIDplus:1635593 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:49793 name: hexaethylene glycol alt_id: CHEBI:44878 alt_id: CHEBI:49792 def: "A poly(ethylene glycol) that has formula C12H26O7." [] synonym: "3,6,9,12,15-pentaoxaheptadecane-1,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexagol" RELATED [NIST Chemistry WebBook:] synonym: "hexaoxyethylene glycol" RELATED [ChemIDplus:] synonym: "HEXAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "PEG-6" RELATED [ChemIDplus:] synonym: "C12H26O7" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IIRDTKBZINWQAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:797432 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2615-15-8 "CAS Registry Number" xref: PDBeChem:P6G "PDBeChem" xref: ChemIDplus:2615-15-8 "CAS Registry Number" xref: Gmelin:754022 "Gmelin Registry Number" xref: ChemIDplus:1638281 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46795 name: heptacosaethylene glycol def: "A poly(ethylene glycol) that has formula C54H110O28." [] synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaoxaoctacontane-1,80-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H110O28" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBWXMBKZRGUGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7564183 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46798 name: tetratriacontaethylene glycol def: "A poly(ethylene glycol) that has formula C68H138O35." [] synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxahenhectane-1,101-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H138O35" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H138O35/c69-1-3-71-5-7-73-9-11-75-13-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-65-67-103-68-66-102-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-18-78-16-14-76-12-10-74-8-6-72-4-2-70/h69-70H,1-68H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BPOKBDAASNIQMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10328095 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:39558 name: tetratriacontaethylene glycol monomethyl ether def: "The hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy." [] synonym: "POLYETHYLENE GLYCOL (N=34)" RELATED [PDBeChem:] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101-tetratriacontaoxatrihectan-103-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H140O35" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VUYXVWGKCKTUMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:15P "PDBeChem" relationship: has_functional_parent CHEBI:46798 is_a: CHEBI:46792 [Term] id: CHEBI:44794 name: octaethylene glycol def: "A poly(ethylene glycol) that has formula C16H34O9." [] synonym: "3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL" RELATED [PDBeChem:] synonym: "C16H34O9" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZWNFNQMJAZGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1800447 "Beilstein Registry Number" xref: PDBeChem:PE8 "PDBeChem" xref: ChemIDplus:5117-19-1 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:41527 name: octaethyleneglycol monododecyl ether def: "The hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy." [] synonym: "3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-dodecyl octaethylene glycol monoether" RELATED [ChemIDplus:] synonym: "dodecyloctaethyleneglycol monoether" RELATED [ChemIDplus:] synonym: "O-DODECANYL OCTAETHYLENE GLYCOL" RELATED [PDBeChem:] synonym: "Octaethyleneglycol-dodecylmonoether" RELATED [ChemIDplus:] synonym: "Octaethyleneglycol monododecyl ether" EXACT [ChemIDplus:] synonym: "C28H58O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYELLDKEOUKVIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CE1 "PDBeChem" xref: ChEMBL:610232 "ChEMBL COMPOUND" xref: Beilstein:1893466 "Beilstein Registry Number" xref: ChemIDplus:3055-98-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:44794 is_a: CHEBI:46792 [Term] id: CHEBI:44748 name: heptaethylene glycol def: "A poly(ethylene glycol) that has formula C14H30O8." [] synonym: "3,6,9,12,15,18-hexaoxaeicosane-1,20-diol" RELATED [NIST Chemistry WebBook:] synonym: "Heptaethylene glycol" EXACT [NIST Chemistry WebBook:] synonym: "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL" RELATED [PDBeChem:] synonym: "3,6,9,12,15,18-hexaoxaicosane-1,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H30O8" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPJRQAIZZQMSCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:P33 "PDBeChem" xref: Beilstein:1792815 "Beilstein Registry Number" xref: ChemIDplus:5617-32-3 "CAS Registry Number" xref: Gmelin:760027 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5617-32-3 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:44926 name: triethylene glycol def: "A poly(ethylene glycol) that has formula C6H14O4." [] synonym: "2,2'-[ethane-1,2-diylbis(oxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-ethylenedioxybis(ethanol)" RELATED [ChemIDplus:] synonym: "1,2-bis(2-hydroxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "Triethylenglykol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-ethylenedioxydiethanol" RELATED [ChemIDplus:] synonym: "di-beta-hydroxyethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Triethylene glycol" EXACT [ChemIDplus:] synonym: "2-[2-(2-hydroxyethoxy)ethoxy]ethanol" RELATED [NIST Chemistry WebBook:] synonym: "TEG" RELATED [ChemIDplus:] synonym: "2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL" RELATED [PDBeChem:] synonym: "3,6-dioxaoctane-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "C6H14O4" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBGPFATKBEMQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-27-6 "CAS Registry Number" xref: PDBeChem:PIG "PDBeChem" xref: NIST Chemistry WebBook:112-27-6 "CAS Registry Number" xref: Beilstein:969357 "Beilstein Registry Number" xref: ChEMBL:797609 "ChEMBL COMPOUND" xref: Gmelin:260942 "Gmelin Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46801 name: undecaethylene glycol def: "A poly(ethylene glycol) that has formula C22H46O12." [] synonym: "3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H46O12" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PSVXZQVXSXSQRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6235143 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46550 name: decaethylene glycol def: "A poly(ethylene glycol) that has formula C20H42O11." [] synonym: "Polyethylene glycol 500" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (10)" RELATED [ChemIDplus:] synonym: "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL" RELATED [PDBeChem:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "PEG-10" RELATED [ChemIDplus:] synonym: "C20H42O11" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTPCFIHYWYONMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5579-66-8 "CAS Registry Number" xref: PDBeChem:XPE "PDBeChem" xref: Beilstein:1891396 "Beilstein Registry Number" xref: Gmelin:2117128 "Gmelin Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53360 name: poly(ethylene glycol) methyl ether methacrylate def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus." [] synonym: "PEG-MEM" RELATED [SUBMITTER:] synonym: "alpha-(methacryloyloxy)-omega-methylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "PEGMEM" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)methyl ether methacrylate" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)methylether methacrylate" RELATED [SUBMITTER:] xref: Beilstein:9993734 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53378 name: poly(ethylene glycol dimethacrylate) def: "A poly(ethylene glycol) compound terminated with methacrylate groups." [] synonym: "poly (ethylene glycol) dimethacrylate" RELATED [SUBMITTER:] synonym: "Ethylene glycol dimethacrylate homopolymer" RELATED [ChemIDplus:] synonym: "PEG-DMA" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol dimethacrylate)" EXACT [SUBMITTER:] synonym: "poly(ethyleneglycol dimethacrylate)" RELATED [SUBMITTER:] synonym: "Poly(ethylene glycol dimethacrylate)" EXACT [ChemIDplus:] synonym: "poly(ethylene glycol) dimethacrylate" RELATED [SUBMITTER:] synonym: "alpha-(methacryloyloxy)-omega-methacryloylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethylene glycol dimethacrylate" RELATED [SUBMITTER:] xref: ChemIDplus:25721-76-0 "CAS Registry Number" xref: Beilstein:9253557 "Beilstein Registry Number" xref: Beilstein:10521313 "Beilstein Registry Number" xref: Beilstein:10521315 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53379 name: poly(ethylene glycol diacrylate) def: "A poly(ethylene glycol) compound terminated with acrylate groups." [] synonym: "poly(ethyleneglycol diacrylate)" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycol) diacrylate" RELATED [SUBMITTER:] synonym: "PEG-DA" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycoldiacrylate)" RELATED [SUBMITTER:] synonym: "alpha-(acryloyloxy)-omega-acryloylpoly(ethyleneoxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethyleneglycol diacrylate" RELATED [SUBMITTER:] xref: Beilstein:9253556 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53422 name: polysorbate def: "A polymer composed of PEG-ylated sorbitan [2-(1,2-dihydroxyethyl)tetrahydrofuran-3,4-diol] normally containing a total of 20 oxyethylene groups, with one or more of the terminal hydroxy groups esterified with a fatty acyl group. They are used as emulsifiers and dispersing agents in some pharmaceuticals products and as defoamers and emulsifiers in some foods." [] synonym: "polysorbates" RELATED [SUBMITTER:] xref: Wikipedia:Polysorbate "Wikipedia" is_a: CHEBI:46793 [Term] id: CHEBI:53423 name: polysorbate 40 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group." [] synonym: "polysorbate" RELATED INN [WHO MedNet:] synonym: "Polysorbate 40" RELATED INN [ChemIDplus:] synonym: "polisorbato" RELATED INN [WHO MedNet:] synonym: "polysorbatum" RELATED INN [WHO MedNet:] synonym: "Polyoxyethylene (20) sorbitan monopalmitate" RELATED [ChEBI:] synonym: "Tween 40" RELATED [SUBMITTER:] synonym: "C62H122O26" RELATED FORMULA [ChEBI:] xref: Reaxys:11319131 "Reaxys Registry Number" xref: KEGG DRUG:9005-66-7 "CAS Registry Number" xref: Reaxys:10244698 "Reaxys Registry Number" xref: Beilstein:10244698 "Beilstein Registry Number" xref: ChemIDplus:9005-66-7 "CAS Registry Number" xref: Reaxys:8389556 "Reaxys Registry Number" xref: Beilstein:8476328 "Beilstein Registry Number" xref: Reaxys:9319176 "Reaxys Registry Number" xref: KEGG DRUG:D05566 "KEGG DRUG" is_a: CHEBI:53422 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53424 name: polysorbate 20 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group." [] synonym: "Polysorbate 20" RELATED INN [ChemIDplus:] synonym: "polysorbate" RELATED INN [WHO MedNet:] synonym: "Tween 20" RELATED [SUBMITTER:] synonym: "Polyoxyethylene sorbitan monolaurate" RELATED [ChemIDplus:] synonym: "polysorbatum" RELATED INN [WHO MedNet:] synonym: "polisorbato" RELATED INN [WHO MedNet:] synonym: "Polysorbate" RELATED INN [WHO MedNet:] synonym: "Polyoxyethylene (20) sorbitan monolaurate" RELATED [ChemIDplus:] synonym: "C58H114O26" RELATED FORMULA [ChEBI:] xref: Wikipedia:Polysorbate_20 "Wikipedia" xref: Beilstein:8973037 "Beilstein Registry Number" xref: ChemIDplus:9005-64-5 "CAS Registry Number" xref: Reaxys:8187252 "Reaxys Registry Number" xref: KEGG DRUG:D05565 "KEGG DRUG" xref: Reaxys:8973037 "Reaxys Registry Number" xref: KEGG DRUG:9005-64-5 "CAS Registry Number" is_a: CHEBI:53422 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53425 name: polysorbate 60 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group." [] synonym: "Polysorbate 60" RELATED INN [ChemIDplus:] synonym: "polisorbato" RELATED [WHO MedNet:] synonym: "polyoxyethylene (20) sorbitan monostearate" RELATED [ChEBI:] synonym: "polysorbate" RELATED [WHO MedNet:] synonym: "polysorbatum" RELATED [WHO MedNet:] synonym: "Tween 60" RELATED [SUBMITTER:] synonym: "Polysorbate" RELATED INN [WHO MedNet:] synonym: "PEG-60 Sorbitan stearate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan monostearate" RELATED [ChemIDplus:] synonym: "C64H124O26" RELATED FORMULA [ChEBI:] xref: KEGG DRUG:D05567 "KEGG DRUG" xref: Reaxys:10149223 "Reaxys Registry Number" xref: Reaxys:9385260 "Reaxys Registry Number" xref: Beilstein:8476329 "Beilstein Registry Number" xref: Reaxys:9319177 "Reaxys Registry Number" xref: Beilstein:10149223 "Beilstein Registry Number" xref: ChemIDplus:9005-67-8 "CAS Registry Number" xref: Reaxys:15555053 "Reaxys Registry Number" xref: KEGG DRUG:9005-67-8 "CAS Registry Number" is_a: CHEBI:53422 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53426 name: polysorbate 80 alt_id: CHEBI:9785 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group." [] synonym: "Polyoxyethylene sorbitan monooleate" RELATED [ChemIDplus:] synonym: "polysorbate" RELATED INN [WHO MedNet:] synonym: "Polysorbate 80" RELATED INN [KEGG DRUG:] synonym: "Polyethylene oxide sorbitan mono-oleate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan oleate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (20) sorbitan monooleate" RELATED [ChEBI:] synonym: "Glycol (polysorbate 80)" RELATED [ChemIDplus:] synonym: "Tween 80" RELATED [SUBMITTER:] synonym: "polysorbatum" RELATED INN [WHO MedNet:] synonym: "polisorbato" RELATED INN [WHO MedNet:] synonym: "C64H124O26" RELATED FORMULA [ChEBI:] xref: Reaxys:8190601 "Reaxys Registry Number" xref: Reaxys:9040798 "Reaxys Registry Number" xref: KEGG COMPOUND:C11625 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-65-6 "CAS Registry Number" xref: Reaxys:8187125 "Reaxys Registry Number" xref: KEGG DRUG:9005-65-6 "CAS Registry Number" xref: ChemIDplus:9005-65-6 "CAS Registry Number" xref: Wikipedia:Polysorbate_80 "Wikipedia" xref: Beilstein:8187125 "Beilstein Registry Number" xref: Reaxys:8898414 "Reaxys Registry Number" xref: KEGG DRUG:D01067 "KEGG DRUG" is_a: CHEBI:53422 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53449 name: methoxypoly(ethylene glycol) def: "A poly(ethylene glycol) terminated with a methyl group at one end." [] synonym: "MPEG" RELATED [SUBMITTER:] synonym: "Polyethylene glycol methyl ether" RELATED [ChemIDplus:] synonym: "Methoxy polyethylene glycol" RELATED [ChemIDplus:] synonym: "Monomethoxypolyethylene glycol" RELATED [ChemIDplus:] synonym: "alpha-hydro-omega-methoxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyethylene glycol monomethyl ether" RELATED [ChemIDplus:] xref: ChemIDplus:9004-74-4 "CAS Registry Number" xref: Beilstein:8971827 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53541 name: diamino-poly(ethylene glycol) def: "A poly(ethylene glycol) terminated with -NH2 groups." [] synonym: "di-amino-PEG" RELATED [SUBMITTER:] synonym: "alpha-amino-omega-(2-aminoethyl)poly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-amino-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "diamino-PEG" RELATED [SUBMITTER:] synonym: "InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GXVUZYLYWKWJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10776905 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:9750 name: Triton X-100 def: "A poly(ethylene glycol) terminated with a 4-(2,4,4-trimethylpentan-3-yl) phenyl group at one end." [] synonym: "Octoxynol 9" RELATED [KEGG DRUG:] synonym: "4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)" RELATED [ChemIDplus:] synonym: "Polyoxyethylene mono(octylphenyl) ether" RELATED [KEGG DRUG:] synonym: "octoxinol" RELATED INN [KEGG DRUG:] synonym: "4-tert-Octylphenyl peg ether" RELATED [ChemIDplus:] synonym: "Peg (p-(1,1,3,3-tetramethylbutyl)phenyl) ether" RELATED [ChemIDplus:] synonym: "Poly(oxyethylene)-p-tert-octylphenyl ether" RELATED [ChemIDplus:] synonym: "Polyethylene glycol mono(p-tert-octylphenyl) ether" RELATED [ChemIDplus:] synonym: "Peg 4-isooctylphenyl ether" RELATED [ChemIDplus:] synonym: "Polyethylene glycol mono(p-(1,1,3,3-tetramethylbutyl)phenyl) ether" RELATED [ChemIDplus:] synonym: "octoxinolum" RELATED INN [ChemIDplus:] synonym: "Peg 4-tert-octylphenyl ether" RELATED [ChemIDplus:] synonym: "Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether" RELATED [ChemIDplus:] synonym: "C16H26O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYCQQPHGFMYQCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10243793 "Beilstein Registry Number" xref: Beilstein:8299849 "Beilstein Registry Number" xref: KEGG DRUG:9002-93-1 "CAS Registry Number" xref: ChemIDplus:9002-93-1 "CAS Registry Number" xref: KEGG DRUG:D05229 "KEGG DRUG" xref: ChEMBL:158298 "ChEMBL COMPOUND" is_a: CHEBI:46793 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53709 name: poly(ethylene glycol monomethacrylate) def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a hydroxyl group at the omega-terminus." [] synonym: "poly(ethylene glycol methacrylate)" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol) methacrylate" RELATED [ChEBI:] synonym: "PEG-MA" RELATED [SUBMITTER:] synonym: "polyethylene glycol methacrylate" RELATED [SUBMITTER:] synonym: "alpha-methacryloyl-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10526753 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:53774 name: tergitol def: "A polymer consisting of nonylbenzene with a poly(ethylene glycol) moiety attached at position 4." [] synonym: "alpha-(4-nonylphenyl)-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUXGUCNZFCVULO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1261008 "ChEMBL COMPOUND" is_a: CHEBI:46793 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53775 name: tergitol NP-9 def: "A tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4." [] synonym: "Nonylphenol octa(oxyethylene) ethanol" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (9) nonyl phenyl ether" RELATED [ChemIDplus:] synonym: "Nonoxynol 9" RELATED [KEGG DRUG:] synonym: "26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tergitol NP9" RELATED [SUBMITTER:] synonym: "Nonaethylene glycol mono(nonylphenyl) ether" RELATED [ChemIDplus:] synonym: "p-Nonylphenyl polyethylene glycol ether" RELATED [KEGG DRUG:] synonym: "PEG-9 Nonyl phenyl ether" RELATED [ChemIDplus:] synonym: "26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" RELATED [ChemIDplus:] synonym: "Nonaethylene glycol nonylphenyl ether" RELATED [ChemIDplus:] synonym: "C33H60O10" RELATED FORMULA [ChEBI:] synonym: "C15H24O(C2H4O)9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWNMEQMRUMQSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2031786 "Beilstein Registry Number" xref: Wikipedia:Nonoxynol-9 "Wikipedia" xref: ChEMBL:445872 "ChEMBL COMPOUND" xref: KEGG DRUG:D06490 "KEGG DRUG" is_a: CHEBI:53774 relationship: has_role CHEBI:38828 relationship: has_role CHEBI:49323 [Term] id: CHEBI:53262 name: poly(propylene glycol) macromolecule def: "A macromolecule composed of repeating propyleneoxy units." [] synonym: "Propylene oxide, propylene glycol polymer" RELATED [ChemIDplus:] synonym: "Poly(propylene oxide)" RELATED [ChemIDplus:] synonym: "Polypropylene glycol" RELATED [ChemIDplus:] synonym: "Polyoxypropylene glycol" RELATED [ChemIDplus:] synonym: "PPO" RELATED [SUBMITTER:] synonym: "polypropylene glycol" RELATED [SUBMITTER:] synonym: "Polyoxypropylene" RELATED [ChemIDplus:] synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" RELATED [ChemIDplus:] synonym: "alpha-hydro-omega-hydroxypoly[oxy(1-methylethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(propylene oxide)" RELATED [SUBMITTER:] synonym: "Propylene oxide homopolymer" RELATED [ChemIDplus:] synonym: "PPG" RELATED [SUBMITTER:] synonym: "polypropylene oxide" RELATED [SUBMITTER:] synonym: "poly(propylene glycol)" RELATED [ChEBI:] synonym: "Methyloxirane homopolymer" RELATED [ChemIDplus:] synonym: "(C3H6O)nH2O" RELATED FORMULA [ChEBI:] xref: Beilstein:8758942 "Beilstein Registry Number" xref: Beilstein:8758571 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25322-69-4 "CAS Registry Number" xref: ChemIDplus:25322-69-4 "CAS Registry Number" is_a: CHEBI:46792 is_a: CHEBI:53223 [Term] id: CHEBI:61615 name: poly(propylene glycol) polymer def: "A poly(ether) polymer, composed of poly(propylene glycol) macromolecules." [] synonym: "Poly(propylene oxide)" RELATED [ChEBI:] synonym: "polypropylene glycol" RELATED [ChEBI:] synonym: "Propylene oxide homopolymer" RELATED [ChEBI:] synonym: "PPO" RELATED [ChEBI:] synonym: "Methyloxirane homopolymer" RELATED [ChEBI:] synonym: "Polypropylene glycol" RELATED [ChEBI:] synonym: "Polyoxypropylene" RELATED [ChEBI:] synonym: "Polyoxypropylene glycol" RELATED [ChEBI:] synonym: "poly(propylene oxide)" RELATED [ChEBI:] synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" RELATED [ChEBI:] synonym: "poly(propylene glycol)" RELATED [ChEBI:] synonym: "polypropylene oxide" RELATED [ChEBI:] synonym: "Propylene oxide, propylene glycol polymer" RELATED [ChEBI:] synonym: "PPG" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53262 [Term] id: CHEBI:63049 name: pentaerythritol ethoxylate (3/4 EO/OH) def: "A hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins." [] synonym: "C5H12O4.(C2H4O)n" RELATED FORMULA [ChEBI:] xref: SUBMITTER:30599-15-6 "CAS Registry Number" is_a: CHEBI:46792 relationship: has_role CHEBI:63064 [Term] id: CHEBI:46807 name: diethylene glycol alt_id: CHEBI:34700 alt_id: CHEBI:44774 def: "A hydroxyether that has formula C4H10O3." [] synonym: "2,2'-oxybisethanol" RELATED [ChemIDplus:] synonym: "2-(2-hydroxyethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dihydroxydiethyl ether" RELATED [ChemIDplus:] synonym: "beta,beta'-dihydroxydiethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Diethylenglykol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "1,5-Dihydroxy-3-oxapentane" RELATED [KEGG COMPOUND:] synonym: "Diethylene glycol" EXACT [KEGG COMPOUND:] synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Oxydiethanol" RELATED [KEGG COMPOUND:] synonym: "DI(HYDROXYETHYL)ETHER" RELATED [PDBeChem:] synonym: "C4H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTHSVFCYNBDYFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-46-6 "CAS Registry Number" xref: Beilstein:969209 "Beilstein Registry Number" xref: Gmelin:2399 "Gmelin Registry Number" xref: ChEMBL:797576 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:111-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C14689 "KEGG COMPOUND" xref: KEGG COMPOUND:111-46-6 "CAS Registry Number" xref: PDBeChem:PEG "PDBeChem" is_a: CHEBI:46789 [Term] id: CHEBI:5818 name: hydroxyzine def: "A hydroxyether that has formula C21H27ClN2O2." [] synonym: "hydroxyzinum" RELATED INN [ChemIDplus:] synonym: "hidroxizina" RELATED INN [ChemIDplus:] synonym: "Hydroxine" RELATED [ChemIDplus:] synonym: "Hydroxyzine" EXACT [KEGG COMPOUND:] synonym: "Hydroxizinum" RELATED [ChemIDplus:] synonym: "Hydroxizine" RELATED [ChemIDplus:] synonym: "Hydroxycine" RELATED [ChemIDplus:] synonym: "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyzine" RELATED INN [ChemIDplus:] synonym: "Hydroxyzin" RELATED [ChemIDplus:] synonym: "Hychotine" RELATED [ChemIDplus:] synonym: "C21H27ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hydroxyzine "Wikipedia" xref: ChEMBL:177459 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07045 "KEGG COMPOUND" xref: KEGG COMPOUND:68-88-2 "CAS Registry Number" xref: Beilstein:321392 "Beilstein Registry Number" xref: DrugBank:DB00557 "DrugBank" xref: Patent:US2899436 "Patent" xref: ChemIDplus:68-88-2 "CAS Registry Number" relationship: has_role CHEBI:37955 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50177 is_a: CHEBI:46845 is_a: CHEBI:36683 is_a: CHEBI:46789 [Term] id: CHEBI:41037 name: 5-benzyl-1-(2-hydroxyethoxymethyl)uracil def: "A pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5." [] synonym: "5-benzylacyclouridine" RELATED [ChEBI:] synonym: "BAU" RELATED [ChEBI:] synonym: "5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16N2O4" RELATED FORMULA [ChEBI:] synonym: "OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BAU "PDBeChem" xref: Reaxys:4516567 "Reaxys Registry Number" xref: ChEMBL:119634 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:15734 is_a: CHEBI:46789 is_a: CHEBI:38337 [Term] id: CHEBI:39579 name: 5-benzyloxybenzylacyclouridine def: "A benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5." [] synonym: "5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(benzyloxybenzyl)acyclouridine" RELATED [ChEBI:] synonym: "BBAU" RELATED [ChEBI:] synonym: "1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:] synonym: "5-Bbau" RELATED [ChemIDplus:] synonym: "5-(m-benzyloxybenzyl)-1-(2'-hydroxyethoxymethyl)uracil" RELATED [ChemIDplus:] synonym: "C21H22N2O5" RELATED FORMULA [ChEBI:] synonym: "OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=CSXNPJKDZKLDET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82857-75-8 "CAS Registry Number" xref: PDBeChem:183 "PDBeChem" xref: ChEMBL:119633 "ChEMBL COMPOUND" xref: CiteXplore:7104017 "PubMed citation" xref: CiteXplore:6744292 "PubMed citation" xref: Reaxys:4581951 "Reaxys Registry Number" xref: CiteXplore:6231986 "PubMed citation" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:15734 is_a: CHEBI:59859 is_a: CHEBI:46789 [Term] id: CHEBI:48837 name: cycloalkenylalkanol def: "A cycloalkenylalkanol is an alkanol substituted with a cycloalkenyl group." [] synonym: "cycloalkenylalkanols" RELATED [ChEBI:] synonym: "cycloalkenylalkanol" EXACT [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:48836 name: cyclohexenylalkanol def: "A cyclohexenylalkanol is an alkanol substituted with a cyclohexenyl group." [] synonym: "cyclohexenylalkanol" EXACT [ChEBI:] synonym: "Cyclohexenylalkanol compounds" RELATED [Patent:] synonym: "cyclohexenylalkanols" RELATED [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48837 [Term] id: CHEBI:48699 name: 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol def: "A cyclohexenylalkanol that has formula C17H28O." [] synonym: "2-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKPMYXNNCIXWPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 relationship: has_role CHEBI:48318 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48696 name: 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol def: "A cyclohexenylalkanol that has formula C17H28O." [] synonym: "2-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YDECBIMWSQLJGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48692 name: [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol def: "A cyclohexenylalkanol that has formula C15H24O." [] synonym: "[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CO)CC2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIOPWXEFQXMSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:15734 relationship: has_role CHEBI:48318 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48693 name: [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol def: "A cyclohexenylalkanol that has formula C15H24O." [] synonym: "[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(CO)C2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFCYPFZTEOKUDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:15734 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48682 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol def: "A cyclohexenylalkanol that has formula C16H26O." [] synonym: "1-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPPFYUIXLQODFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:35681 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48685 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol def: "A cyclohexenylalkanol that has formula C16H26O." [] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFBUXJYSHZSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:35681 is_a: CHEBI:48836 relationship: has_part CHEBI:48885 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:2571 name: aliphatic alcohol is_a: CHEBI:30879 [Term] id: CHEBI:50584 name: alkyl alcohol alt_id: CHEBI:50581 alt_id: CHEBI:22937 is_a: CHEBI:2571 [Term] id: CHEBI:46645 name: isobutanol def: "An alkyl alcohol that has formula C4H10O." [] synonym: "IBA" RELATED [NIST Chemistry WebBook:] synonym: "isobutyl alcohol" RELATED [ChemIDplus:] synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutanol" EXACT [ChemIDplus:] synonym: "i-Butanol" RELATED [NIST Chemistry WebBook:] synonym: "i-Butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropanol" RELATED [NIST Chemistry WebBook:] synonym: "isopropylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "iso-C4H9OH" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxymethylpropane" RELATED [ChemIDplus:] synonym: "iso-butyl alcohol" RELATED [ChemIDplus:] synonym: "Isobutylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:78-83-1 "CAS Registry Number" xref: ChemIDplus:78-83-1 "CAS Registry Number" xref: ChEMBL:113327 "ChEMBL COMPOUND" xref: ChemIDplus:1730878 "Beilstein Registry Number" xref: Gmelin:49282 "Gmelin Registry Number" xref: KEGG COMPOUND:C14710 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30363 is_a: CHEBI:15734 is_a: CHEBI:50584 [Term] id: CHEBI:17790 name: methanol alt_id: CHEBI:14588 alt_id: CHEBI:44553 alt_id: CHEBI:25227 alt_id: CHEBI:6816 alt_id: CHEBI:44080 def: "The simplest aliphatic alcohol, comprising a methyl and an alcohol group." [] synonym: "CH3OH" RELATED [ChEBI:] synonym: "carbinol" RELATED [ChemIDplus:] synonym: "wood naphtha" RELATED [ChemIDplus:] synonym: "methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "MeOH" RELATED [ChEBI:] synonym: "Methylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "wood alcohol" RELATED [ChemIDplus:] synonym: "wood spirit" RELATED [NIST Chemistry WebBook:] synonym: "Methyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Methanol" EXACT [KEGG COMPOUND:] synonym: "METHANOL" EXACT [PDBeChem:] synonym: "CH4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O/c1-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098229 "Beilstein Registry Number" xref: Wikipedia:Methanol "Wikipedia" xref: CiteXplore:11684179 "PubMed citation" xref: CiteXplore:20314698 "PubMed citation" xref: Gmelin:449 "Gmelin Registry Number" xref: ChemIDplus:67-56-1 "CAS Registry Number" xref: ChEMBL:113617 "ChEMBL COMPOUND" xref: Reaxys:1098229 "Reaxys Registry Number" xref: MetaCyc:METOH "MetaCyc" xref: HMDB:HMDB01875 "HMDB" xref: ChEBI:c0132 "UM-BBD compID" xref: NIST Chemistry WebBook:67-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C00132 "KEGG COMPOUND" xref: KEGG COMPOUND:67-56-1 "CAS Registry Number" xref: PDBeChem:MOH "PDBeChem" relationship: has_role CHEBI:48360 is_a: CHEBI:50584 relationship: is_conjugate_acid_of CHEBI:52090 is_a: CHEBI:64708 is_a: CHEBI:15734 [Term] id: CHEBI:24712 name: hydroxymethyl group synonym: "serine side-chain" RELATED [ChEBI:] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH3-OH" RELATED [IUPAC:] synonym: "CH3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17790 is_a: CHEBI:50325 [Term] id: CHEBI:44520 name: methoxy group alt_id: CHEBI:30783 alt_id: CHEBI:44519 synonym: "methoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OMe" RELATED [IUPAC:] synonym: "CH3-O-" RELATED [IUPAC:] synonym: "METHOXY GROUP" EXACT [PDBeChem:] synonym: "CH3O" RELATED FORMULA [ChEBI:] xref: PDBeChem:OME "PDBeChem" is_a: CHEBI:22338 relationship: is_substituent_group_from CHEBI:17790 [Term] id: CHEBI:16236 name: ethanol alt_id: CHEBI:42377 alt_id: CHEBI:30878 alt_id: CHEBI:4879 alt_id: CHEBI:30880 alt_id: CHEBI:14222 alt_id: CHEBI:23978 alt_id: CHEBI:44594 def: "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group." [] synonym: "etanol" RELATED [ChEBI:] synonym: "1-hydroxyethane" RELATED [ChemIDplus:] synonym: "alcool ethylique" RELATED [ChemIDplus:] synonym: "Aethylalkohol" RELATED [ChemIDplus:] synonym: "spiritus vini" RELATED [ChEBI:] synonym: "ethanol" EXACT [ChEBI:] synonym: "Alkohol" RELATED [ChemIDplus:] synonym: "C2H5OH" RELATED [ChEBI:] synonym: "Aethanol" RELATED [ChemIDplus:] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "alcohol" RELATED [NIST Chemistry WebBook:] synonym: "alcohol etilico" RELATED [ChEBI:] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyethane" RELATED [ChemIDplus:] synonym: "EtOH" RELATED [ChemIDplus:] synonym: "ETHANOL" EXACT [PDBeChem:] synonym: "[CH2Me(OH)]" RELATED [MolBase:] synonym: "Ethanol" EXACT [KEGG COMPOUND:] synonym: "Ethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Methylcarbinol" RELATED [KEGG COMPOUND:] synonym: "[OEtH]" RELATED [MolBase:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22331491 "PubMed citation" xref: Reaxys:1718733 "Reaxys Registry Number" xref: CiteXplore:18347649 "PubMed citation" xref: CiteXplore:15902919 "PubMed citation" xref: CiteXplore:15465973 "PubMed citation" xref: CiteXplore:19280886 "PubMed citation" xref: CiteXplore:19359288 "PubMed citation" xref: CiteXplore:21881875 "PubMed citation" xref: CiteXplore:21967628 "PubMed citation" xref: ChemIDplus:64-17-5 "CAS Registry Number" xref: NIST Chemistry WebBook:64-17-5 "CAS Registry Number" xref: Gmelin:787 "Gmelin Registry Number" xref: DrugBank:DB00898 "DrugBank" xref: CiteXplore:18922656 "PubMed citation" xref: CiteXplore:11981228 "PubMed citation" xref: CiteXplore:15900217 "PubMed citation" xref: CiteXplore:19384566 "PubMed citation" xref: CiteXplore:12829422 "PubMed citation" xref: CiteXplore:11200745 "PubMed citation" xref: CiteXplore:11333032 "PubMed citation" xref: CiteXplore:15239123 "PubMed citation" xref: CiteXplore:22286266 "PubMed citation" xref: CiteXplore:22306018 "PubMed citation" xref: HMDB:HMDB00108 "HMDB" xref: Beilstein:1718733 "Beilstein Registry Number" xref: CiteXplore:18411066 "PubMed citation" xref: CiteXplore:18095657 "PubMed citation" xref: CiteXplore:11728426 "PubMed citation" xref: CiteXplore:17687877 "PubMed citation" xref: CiteXplore:18249266 "PubMed citation" xref: CiteXplore:16390872 "PubMed citation" xref: CiteXplore:19458312 "PubMed citation" xref: CiteXplore:18320157 "PubMed citation" xref: CiteXplore:22019193 "PubMed citation" xref: CiteXplore:18925476 "PubMed citation" xref: CiteXplore:15285839 "PubMed citation" xref: CiteXplore:12824058 "PubMed citation" xref: CiteXplore:11046114 "PubMed citation" xref: CiteXplore:22336593 "PubMed citation" xref: KEGG DRUG:D00068 "KEGG DRUG" xref: ChEMBL:113618 "ChEMBL COMPOUND" xref: CiteXplore:11303910 "PubMed citation" xref: CiteXplore:18456322 "PubMed citation" xref: CiteXplore:16891664 "PubMed citation" xref: CiteXplore:12946583 "PubMed citation" xref: CiteXplore:19901811 "PubMed citation" xref: MetaCyc:ETOH "MetaCyc" xref: CiteXplore:11810019 "PubMed citation" xref: CiteXplore:15019421 "PubMed citation" xref: CiteXplore:15464411 "PubMed citation" xref: CiteXplore:17043811 "PubMed citation" xref: CiteXplore:16934862 "PubMed citation" xref: CiteXplore:16084479 "PubMed citation" xref: CiteXplore:11198720 "PubMed citation" xref: CiteXplore:11590970 "PubMed citation" xref: CiteXplore:11090978 "PubMed citation" xref: CiteXplore:16737463 "PubMed citation" xref: CiteXplore:17663926 "PubMed citation" xref: CiteXplore:19851413 "PubMed citation" xref: CiteXplore:11750186 "PubMed citation" xref: CiteXplore:12888778 "PubMed citation" xref: CiteXplore:11826039 "PubMed citation" xref: CiteXplore:14674846 "PubMed citation" xref: CiteXplore:11505026 "PubMed citation" xref: CiteXplore:16133132 "PubMed citation" xref: CiteXplore:22222864 "PubMed citation" xref: CiteXplore:21762181 "PubMed citation" xref: CiteXplore:22261437 "PubMed citation" xref: CiteXplore:21600756 "PubMed citation" xref: Wikipedia:Ethanol "Wikipedia" xref: CiteXplore:18408978 "PubMed citation" xref: CiteXplore:15749123 "PubMed citation" xref: CiteXplore:18513832 "PubMed citation" xref: CiteXplore:11262320 "PubMed citation" xref: CiteXplore:11754521 "PubMed citation" xref: CiteXplore:16352430 "PubMed citation" xref: PDBeChem:EOH "PDBeChem" xref: MolBase:858 "MolBase" xref: KEGG COMPOUND:64-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C00469 "KEGG COMPOUND" xref: MolBase:859 "MolBase" xref: ChEBI:c0038 "UM-BBD compID" is_a: CHEBI:15734 relationship: has_role CHEBI:48218 relationship: has_role CHEBI:48354 is_a: CHEBI:50584 relationship: is_conjugate_acid_of CHEBI:52092 relationship: has_role CHEBI:50911 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:50905 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:64018 is_a: CHEBI:23982 [Term] id: CHEBI:42241 name: ethoxy group synonym: "ETHYLOXY GROUP" RELATED [PDBeChem:] synonym: "ethoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-O-" RELATED [IUPAC:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] xref: PDBeChem:EOX "PDBeChem" relationship: is_substituent_group_from CHEBI:16236 is_a: CHEBI:22338 [Term] id: CHEBI:44730 name: 2-hydroxyethyl group synonym: "-CH2-CH2-OH" RELATED [IUPAC:] synonym: "2-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXYETHYL GROUP" RELATED [PDBeChem:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] xref: PDBeChem:OHE "PDBeChem" relationship: is_substituent_group_from CHEBI:16236 is_a: CHEBI:24433 [Term] id: CHEBI:42330 name: 2,2,2-trifluoroethanol alt_id: CHEBI:42324 alt_id: CHEBI:30090 def: "A fluoroalcohol that has formula C2H3F3O." [] synonym: "2,2,2-trifluoroethyl alcohol" RELATED [ChemIDplus:] synonym: "TFE" RELATED [ChemIDplus:] synonym: "TRIFLUOROETHANOL" RELATED [PDBeChem:] synonym: "2,2,2-trifluoroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3CH2OH" RELATED [ChEBI:] synonym: "beta,beta,beta-trifluoroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C2H3F3O" RELATED FORMULA [ChEBI:] synonym: "OCC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1733203 "Beilstein Registry Number" xref: ChEMBL:290957 "ChEMBL COMPOUND" xref: PDBeChem:ETF "PDBeChem" xref: ChemIDplus:75-89-8 "CAS Registry Number" xref: Gmelin:2532 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-89-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16236 is_a: CHEBI:47852 [Term] id: CHEBI:39832 name: methoxyethane def: "An ether that has formula C3H8O." [] synonym: "METHOXYETHANE" EXACT [PDBeChem:] synonym: "1-methoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethyl ether" RELATED [ChemIDplus:] synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5OCH3" RELATED [NIST Chemistry WebBook:] synonym: "Methylaethylaether" RELATED [ChEBI:] synonym: "Aethylmethylaether" RELATED [ChEBI:] synonym: "ethyl methyl ether" RELATED [PDBeChem:] synonym: "Methoxyethan" RELATED [ChEBI:] synonym: "C3H8O" RELATED FORMULA [ChEBI:] synonym: "CCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:163978 "Gmelin Registry Number" xref: Beilstein:1730785 "Beilstein Registry Number" xref: NIST Chemistry WebBook:540-67-0 "CAS Registry Number" xref: PDBeChem:2ME "PDBeChem" xref: ChemIDplus:540-67-0 "CAS Registry Number" is_a: CHEBI:25698 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:6015 name: isoflurane def: "An organofluorine compound that has formula C3H2ClF5O." [] synonym: "isoflurano" RELATED INN [ChemIDplus:] synonym: "Aerrane" RELATED BRAND_NAME [DrugBank:] synonym: "Forene" RELATED BRAND_NAME [DrugBank:] synonym: "Isoflurane" EXACT [KEGG COMPOUND:] synonym: "Ethane" RELATED BRAND_NAME [DrugBank:] synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "isoflurane" RELATED INN [ChemIDplus:] synonym: "isofluranum" RELATED INN [ChemIDplus:] synonym: "Forane" RELATED BRAND_NAME [DrugBank:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(Cl)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26675-46-7 "CAS Registry Number" xref: KEGG DRUG:D00545 "KEGG DRUG" xref: NIST Chemistry WebBook:26675-46-7 "CAS Registry Number" xref: KEGG COMPOUND:26675-46-7 "CAS Registry Number" xref: DrugBank:DB00753 "DrugBank" xref: KEGG COMPOUND:C07518 "KEGG COMPOUND" xref: Wikipedia:Isoflurane "Wikipedia" xref: ChEMBL:338127 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:39832 is_a: CHEBI:37143 relationship: has_role CHEBI:38870 [Term] id: CHEBI:4792 name: enflurane def: "An organofluorine compound that has formula C3H2ClF5O." [] synonym: "Ethrane" RELATED [ChemIDplus:] synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" RELATED [ChEBI:] synonym: "Efrane" RELATED [ChemIDplus:] synonym: "Enflurane" EXACT [KEGG COMPOUND:] synonym: "Methylflurether" RELATED [ChemIDplus:] synonym: "Alyrane" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(F)(F)C(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Enflurane "Wikipedia" xref: KEGG COMPOUND:C07516 "KEGG COMPOUND" xref: ChEMBL:338429 "ChEMBL COMPOUND" xref: ChemIDplus:13838-16-9 "CAS Registry Number" xref: Beilstein:1903921 "Beilstein Registry Number" xref: KEGG COMPOUND:13838-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13838-16-9 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39832 [Term] id: CHEBI:4445 name: desflurane def: "An organofluorine compound that has formula C3H2F6O." [] synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [ChemIDplus:] synonym: "Suprane" RELATED [ChemIDplus:] synonym: "Desflurane" EXACT [KEGG COMPOUND:] synonym: "C3H2F6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774684 "ChEMBL COMPOUND" xref: KEGG COMPOUND:57041-67-5 "CAS Registry Number" xref: ChemIDplus:57041-67-5 "CAS Registry Number" xref: Wikipedia:Desflurane "Wikipedia" xref: KEGG COMPOUND:C07519 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57041-67-5 "CAS Registry Number" xref: Beilstein:7286887 "Beilstein Registry Number" relationship: has_role CHEBI:38870 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39832 [Term] id: CHEBI:38874 name: (R)-desflurane def: "A desflurane that has formula C3H2F6O." [] synonym: "(2R)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoromethyl (1R)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)O[C@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6367676 "Beilstein Registry Number" is_a: CHEBI:4445 relationship: is_enantiomer_of CHEBI:38875 [Term] id: CHEBI:38875 name: (S)-desflurane def: "A desflurane that has formula C3H2F6O." [] synonym: "(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoromethyl (1S)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)O[C@@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6367675 "Beilstein Registry Number" is_a: CHEBI:4445 relationship: is_enantiomer_of CHEBI:38874 [Term] id: CHEBI:50098 name: 2-hydrazinoethanol def: "A hydrazine that has formula C2H8N2O." [] synonym: "2-Hydroxyethylhydrazine" RELATED [ChemIDplus:] synonym: "2-Hydrazinoethyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydrazinylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxyethylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "1-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "Omaflora" RELATED [ChemIDplus:] synonym: "Ethanolhydrazine" RELATED [ChemIDplus:] synonym: "C2H8N2O" RELATED FORMULA [ChemIDplus:] synonym: "NNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBHCABUWWQUMAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:109-84-2 "CAS Registry Number" xref: ChemIDplus:109-84-2 "CAS Registry Number" xref: Beilstein:1731669 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16236 is_a: CHEBI:24631 relationship: has_role CHEBI:24527 [Term] id: CHEBI:44884 name: pentan-1-ol def: "An alkyl alcohol that has formula C5H12O." [] synonym: "n-Amylalkohol" RELATED [ChemIDplus:] synonym: "Amylalkohol" RELATED [ChEBI:] synonym: "primary amyl alcohol" RELATED [ChemIDplus:] synonym: "Pentylalkohol" RELATED [ChEBI:] synonym: "n-C5H11OH" RELATED [NIST Chemistry WebBook:] synonym: "alcool amylique" RELATED [ChemIDplus:] synonym: "amylol" RELATED [ChemIDplus:] synonym: "n-pentyl alcohol" RELATED [ChemIDplus:] synonym: "n-butylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "butylcarbinol" RELATED [ChemIDplus:] synonym: "1-pentol" RELATED [NIST Chemistry WebBook:] synonym: "amyl alcohol, normal" RELATED [ChemIDplus:] synonym: "n-amyl alcohol" RELATED [ChemIDplus:] synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-pentan-1-ol" RELATED [ChemIDplus:] synonym: "pentyl alcohol" RELATED [ChemIDplus:] synonym: "pentanol-1" RELATED [ChemIDplus:] synonym: "1-pentyl alcohol" RELATED [ChemIDplus:] synonym: "PENTAN-1-OL" EXACT [PDBeChem:] synonym: "1-pentanol" RELATED [NIST Chemistry WebBook:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:71-41-0 "CAS Registry Number" xref: ChEMBL:113615 "ChEMBL COMPOUND" xref: ChemIDplus:71-41-0 "CAS Registry Number" xref: Gmelin:25922 "Gmelin Registry Number" xref: ChemIDplus:1730975 "Beilstein Registry Number" xref: PDBeChem:PE9 "PDBeChem" is_a: CHEBI:50584 is_a: CHEBI:15734 [Term] id: CHEBI:63910 name: 4-methylpentan-1-ol def: "A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4." [] synonym: "4-Methylpentanol" RELATED [ChemIDplus:] synonym: "2-Methyl-5-pentanol" RELATED [NIST Chemistry WebBook:] synonym: "Isohexyl alcohol" RELATED [ChemIDplus:] synonym: "4-methylpentan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-Hexanol" RELATED [ChemIDplus:] synonym: "4-Methyl-1-pentanol" RELATED [ChemIDplus:] synonym: "Isohexanol" RELATED [ChemIDplus:] synonym: "C6H14O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCWGTDULNUVNBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:626-89-1 "CAS Registry Number" xref: ChemIDplus:1731303 "Beilstein Registry Number" xref: Reaxys:1731303 "Reaxys Registry Number" xref: ChemIDplus:1320-98-5 "CAS Registry Number" xref: NIST Chemistry WebBook:626-89-1 "CAS Registry Number" xref: CiteXplore:1616394 "PubMed citation" is_a: CHEBI:15734 is_a: CHEBI:50584 [Term] id: CHEBI:15837 name: isoamylol alt_id: CHEBI:11855 alt_id: CHEBI:43359 alt_id: CHEBI:1597 alt_id: CHEBI:20125 def: "An alkyl alcohol that has formula C5H12O." [] synonym: "Iso-amylalkohol" RELATED [ChemIDplus:] synonym: "alcool isoamylique" RELATED [ChemIDplus:] synonym: "2-methyl-4-butanol" RELATED [ChemIDplus:] synonym: "isopentan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "isopentanol" RELATED [ChemIDplus:] synonym: "isobutylcarbinol" RELATED [ChemIDplus:] synonym: "primary isoamyl alcohol" RELATED [ChemIDplus:] synonym: "3-methyl-1-butanol" RELATED [NIST Chemistry WebBook:] synonym: "i-amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Isopentylalkohol" RELATED [ChEBI:] synonym: "isoamylol" EXACT [ChemIDplus:] synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-HYDROXY-3-METHYLBUTANE" RELATED [PDBeChem:] synonym: "Isoamyl alcohol" RELATED [KEGG COMPOUND:] synonym: "3-Methylbutanol" RELATED [KEGG COMPOUND:] synonym: "Isopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49460 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-51-3 "CAS Registry Number" xref: Beilstein:1718835 "Beilstein Registry Number" xref: ChEMBL:615232 "ChEMBL COMPOUND" xref: PDBeChem:IP3 "PDBeChem" xref: KEGG COMPOUND:123-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C07328 "KEGG COMPOUND" xref: ChemIDplus:123-51-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30362 is_a: CHEBI:15734 is_a: CHEBI:50584 [Term] id: CHEBI:28885 name: butan-1-ol alt_id: CHEBI:39632 alt_id: CHEBI:22936 alt_id: CHEBI:612 def: "A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group." [] synonym: "1-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "BuOH" RELATED [IUPAC:] synonym: "n-butan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "propyl carbinol" RELATED [ChemIDplus:] synonym: "n-Butylalkohol" RELATED [ChEBI:] synonym: "n-butyl alcohol" RELATED [ChemIDplus:] synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxybutane" RELATED [NIST Chemistry WebBook:] synonym: "1-BUTANOL" RELATED [PDBeChem:] synonym: "1-Butanol" RELATED [KEGG COMPOUND:] synonym: "n-Butanol" RELATED [KEGG COMPOUND:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113440 "ChEMBL COMPOUND" xref: Wikipedia:N-Butanol "Wikipedia" xref: Gmelin:25753 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-36-3 "CAS Registry Number" xref: HMDB:HMDB04327 "HMDB" xref: Reaxys:969148 "Reaxys Registry Number" xref: MetaCyc:BUTANOL "MetaCyc" xref: Beilstein:969148 "Beilstein Registry Number" xref: ChemIDplus:71-36-3 "CAS Registry Number" xref: PDBeChem:1BO "PDBeChem" xref: KEGG COMPOUND:C06142 "KEGG COMPOUND" is_a: CHEBI:15734 relationship: has_role CHEBI:48356 is_a: CHEBI:50584 [Term] id: CHEBI:48945 name: 2-methylbutan-1-ol def: "An alkyl alcohol that has formula C5H12O." [] synonym: "2-methyl butanol-1" RELATED [ChemIDplus:] synonym: "2-methyl-n-butanol" RELATED [ChemIDplus:] synonym: "methyl-2-butan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST Chemistry WebBook:] synonym: "sec-butylcarbinol" RELATED [ChemIDplus:] synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus:] synonym: "2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "primary active amyl alcohol" RELATED [ChemIDplus:] synonym: "2-methylbutanol" RELATED [NIST Chemistry WebBook:] synonym: "active amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "active primary amyl alcohol" RELATED [ChemIDplus:] synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:137-32-6 "CAS Registry Number" xref: Gmelin:600874 "Gmelin Registry Number" xref: ChemIDplus:1718810 "Beilstein Registry Number" xref: ChEMBL:615231 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:137-32-6 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30362 is_a: CHEBI:50584 is_a: CHEBI:15734 [Term] id: CHEBI:50624 name: (R)-2-methylbutan-1-ol def: "A 2-methylbutan-1-ol that has formula C5H12O." [] synonym: "(2R)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1317267 "Gmelin Registry Number" xref: Beilstein:1718808 "Beilstein Registry Number" is_a: CHEBI:48945 relationship: is_enantiomer_of CHEBI:50625 [Term] id: CHEBI:50625 name: (S)-2-methylbutan-1-ol def: "A 2-methylbutan-1-ol that has formula C5H12O." [] synonym: "(S)-(-)-2-methyl-1-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "(2S)-2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "(2S)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:719683 "Gmelin Registry Number" xref: ChemIDplus:1565-80-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1565-80-6 "CAS Registry Number" xref: Beilstein:1718809 "Beilstein Registry Number" is_a: CHEBI:48945 relationship: is_enantiomer_of CHEBI:50624 [Term] id: CHEBI:50582 name: alkenyl alcohol def: "Any aliphatic alcohol in which the carbon chain contains one or more olefinic bonds." [] synonym: "hydroxyalkene" RELATED [ChEBI:] synonym: "hydroxyalkenes" RELATED [ChEBI:] synonym: "alkenyl alcohols" RELATED [ChEBI:] is_a: CHEBI:2571 [Term] id: CHEBI:16019 name: prenol alt_id: CHEBI:20113 alt_id: CHEBI:14882 alt_id: CHEBI:8392 def: "An alkenyl alcohol that has formula C5H10O." [] synonym: "3-methylbut-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-buten-1-ol" RELATED [ChEBI:] synonym: "Prenol" EXACT [KEGG COMPOUND:] synonym: "3-Methyl-2-buten-1-ol" RELATED [KEGG COMPOUND:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:556-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C01390 "KEGG COMPOUND" is_a: CHEBI:50582 [Term] id: CHEBI:34118 name: oct-1-en-3-ol def: "An alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2." [] synonym: "octene-1-ol-3" RELATED [NIST Chemistry WebBook:] synonym: "vinyl hexanol" RELATED [NIST Chemistry WebBook:] synonym: "1-vinylhexanol" RELATED [ChemIDplus:] synonym: "1-Octen-3-ol" RELATED [KEGG COMPOUND:] synonym: "mushroom alcohol" RELATED [NIST Chemistry WebBook:] synonym: "vinyl amyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1744110 "Beilstein Registry Number" xref: Beilstein:1720733 "Beilstein Registry Number" xref: KEGG COMPOUND:3391-86-4 "CAS Registry Number" xref: NIST Chemistry WebBook:3391-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C14272 "KEGG COMPOUND" xref: Gmelin:648361 "Gmelin Registry Number" xref: ChemIDplus:3391-86-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:46708 is_a: CHEBI:50582 [Term] id: CHEBI:39932 name: (R)-oct-1-en-3-ol def: "An oct-1-en-3-ol that has formula C8H16O." [] synonym: "1-OCTEN-3-OL" RELATED [PDBeChem:] synonym: "(3R)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720732 "Beilstein Registry Number" xref: PDBeChem:3OL "PDBeChem" xref: Beilstein:4654096 "Beilstein Registry Number" is_a: CHEBI:34118 relationship: is_enantiomer_of CHEBI:46735 [Term] id: CHEBI:46735 name: (S)-oct-1-en-3-ol def: "An oct-1-en-3-ol that has formula C8H16O." [] synonym: "(3S)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720731 "Beilstein Registry Number" is_a: CHEBI:34118 relationship: is_enantiomer_of CHEBI:39932 [Term] id: CHEBI:16697 name: indan-1-ol alt_id: CHEBI:14436 alt_id: CHEBI:5891 alt_id: CHEBI:24788 def: "An alcohol that has formula C9H10O." [] synonym: "2,3-dihydro-1H-inden-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-indanol" RELATED [ChemIDplus:] synonym: "1-hydroxyhydrindene" RELATED [NIST Chemistry WebBook:] synonym: "Indan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIAPLDFPUUJILH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6351-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:6351-10-6 "CAS Registry Number" xref: Beilstein:2042960 "Beilstein Registry Number" xref: Gmelin:131005 "Gmelin Registry Number" xref: KEGG COMPOUND:C01710 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37911 is_a: CHEBI:30879 relationship: has_parent_hydride CHEBI:422620 relationship: has_role CHEBI:35703 [Term] id: CHEBI:4912 name: etorphine def: "A morphinane alkaloid that has formula C25H33NO4." [] synonym: "etorphine" RELATED INN [ChEBI:] synonym: "19-Propylorvinol" RELATED [ChemIDplus:] synonym: "etorphinum" RELATED INN [ChEBI:] synonym: "2R-[(4R,4aR,7R,7aR,12bS,14R)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]pentan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-7-alpha-(1-(R)-hydroxy-1-methylbutyl)-O(sup 6)-methyl-6,14-endo-ethenomorphine" RELATED [ChemIDplus:] synonym: "etorfina" RELATED INN [ChEBI:] synonym: "7alpha-Etorphine" RELATED [ChemIDplus:] synonym: "Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine" RELATED [ChemIDplus:] synonym: "etorphine" RELATED INN [ChemIDplus:] synonym: "7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine" RELATED [ChemIDplus:] synonym: "C25H33NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45)[C@](C)(O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33NO3/c1-5-9-22(2,27)18-15-23-10-11-25(18,28-4)21-24(23)12-13-26(3)19(23)14-16-7-6-8-17(29-21)20(16)24/h6-8,10-11,18-19,21,27H,5,9,12-15H2,1-4H3/t18-,19-,21-,22-,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRHQPCRIZNMZIZ-MASJHSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4920991 "Beilstein Registry Number" xref: KEGG COMPOUND:C11793 "KEGG COMPOUND" xref: Patent:US3763167 "Patent" xref: ChemIDplus:14521-96-1 "CAS Registry Number" xref: DrugBank:DB01497 "DrugBank" xref: Patent:BE618392 "Patent" xref: Patent:GB937214 "Patent" is_a: CHEBI:30879 relationship: has_role CHEBI:35482 is_a: CHEBI:25418 [Term] id: CHEBI:48579 name: adamantanol synonym: "adamantanols" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:51339 is_a: CHEBI:30879 [Term] id: CHEBI:48583 name: adamantane-1,4-diol def: "An adamantanol that has formula C10H16O2." [] synonym: "adamantane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "OC1C2CC3CC1CC(O)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKWRHADVIQZRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2499289 "Beilstein Registry Number" is_a: CHEBI:48579 [Term] id: CHEBI:23480 name: cyclohexanols is_a: CHEBI:30879 [Term] id: CHEBI:18099 name: cyclohexanol alt_id: CHEBI:23471 alt_id: CHEBI:4013 alt_id: CHEBI:14051 alt_id: CHEBI:41739 def: "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols." [] synonym: "1-Cyclohexanol" RELATED [ChemIDplus:] synonym: "Hydroxycyclohexane" RELATED [ChemIDplus:] synonym: "Cyclohexyl alcohol" RELATED [ChemIDplus:] synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrophenol" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohexan-1-ol" RELATED [KEGG COMPOUND:] synonym: "Hexalin" RELATED [KEGG COMPOUND:] synonym: "Hexahydrophenol" RELATED [KEGG COMPOUND:] synonym: "Cyclohexanol" EXACT [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPXRVTGHNJAIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:906744 "Reaxys Registry Number" xref: ChemIDplus:108-93-0 "CAS Registry Number" xref: CiteXplore:11682644 "PubMed citation" xref: ChEMBL:142574 "ChEMBL COMPOUND" xref: Wikipedia:Cyclohexanol "Wikipedia" xref: NIST Chemistry WebBook:108-93-0 "CAS Registry Number" xref: ChEBI:c0175 "UM-BBD compID" xref: KEGG COMPOUND:C00854 "KEGG COMPOUND" xref: KEGG COMPOUND:108-93-0 "CAS Registry Number" xref: PDBeChem:CXL "PDBeChem" relationship: has_role CHEBI:46787 is_a: CHEBI:35681 is_a: CHEBI:23480 [Term] id: CHEBI:59065 name: 3,3,5-trimethylcyclohexanol def: "Cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position." [] synonym: "homomenthol" RELATED [NIST Chemistry WebBook:] synonym: "3,3,5-trimethylcyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroisophorol" RELATED [ChemIDplus:] synonym: "3,3,5-trimethyl-1-cyclohexanol" RELATED [NIST Chemistry WebBook:] synonym: "C9H18O" RELATED FORMULA [ChEBI:] synonym: "CC1CC(O)CC(C)(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BRRVXFOKWJKTGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2203314 "Beilstein Registry Number" xref: ChemIDplus:116-02-9 "CAS Registry Number" xref: NIST Chemistry WebBook:116-02-9 "CAS Registry Number" is_a: CHEBI:23480 is_a: CHEBI:35681 [Term] id: CHEBI:46703 name: geosmin synonym: "Geosmin" EXACT [ChemIDplus:] synonym: "rel-(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:16423-19-1 "CAS Registry Number" xref: Beilstein:3536356 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:38863 is_a: CHEBI:33654 is_a: CHEBI:30879 [Term] id: CHEBI:46702 name: (-)-geosmin def: "The (-)-stereoisomer of geosmin, having 4S,4aS,8aR configuration." [] synonym: "octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol" RELATED [ChemIDplus:] synonym: "(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol" RELATED [ChemIDplus:] synonym: "Geosmin" RELATED [ChemIDplus:] synonym: "(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,10-dimethyl-trans-decalol" RELATED [ChEBI:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@]2(C)CCCC[C@]12O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPUXFOGCDVKGO-TUAOUCFPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2410491 "Beilstein Registry Number" xref: ChemIDplus:19700-21-1 "CAS Registry Number" xref: CiteXplore:16787064 "PubMed citation" xref: Beilstein:4656415 "Beilstein Registry Number" is_a: CHEBI:46703 relationship: is_enantiomer_of CHEBI:46705 [Term] id: CHEBI:46705 name: (+)-geosmin def: "A geosmin that has formula C12H22O." [] synonym: "(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPUXFOGCDVKGO-GRYCIOLGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4656416 "Beilstein Registry Number" xref: ChEMBL:1114019 "ChEMBL COMPOUND" xref: Beilstein:2204573 "Beilstein Registry Number" is_a: CHEBI:46703 relationship: is_enantiomer_of CHEBI:46702 [Term] id: CHEBI:35350 name: hydroxy steroid alt_id: CHEBI:5814 alt_id: CHEBI:24748 synonym: "hydroxy steroids" RELATED [ChEBI:] synonym: "Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "hydroxysteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C02159 "KEGG COMPOUND" is_a: CHEBI:30879 is_a: CHEBI:35341 [Term] id: CHEBI:23897 name: ecdysteroid synonym: "ecdysteroids" RELATED [ChEBI:] is_a: CHEBI:35350 is_a: CHEBI:35789 [Term] id: CHEBI:16688 name: ecdysone alt_id: CHEBI:4741 alt_id: CHEBI:14205 alt_id: CHEBI:23889 def: "An ecdysteroid that has formula C27H44O6." [] synonym: "(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ecdysone" EXACT [KEGG COMPOUND:] synonym: "(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [ChEBI:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPEZCKBFRMILAV-JMZLNJERSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:664281 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00477 "KEGG COMPOUND" xref: KEGG COMPOUND:3604-87-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36859 is_a: CHEBI:36861 is_a: CHEBI:36863 is_a: CHEBI:36864 is_a: CHEBI:36883 is_a: CHEBI:35348 is_a: CHEBI:23897 is_a: CHEBI:23896 [Term] id: CHEBI:23890 name: ecdysone 25-O-D-glucopyranoside def: "A D-glucoside that has formula C33H54O11." [] synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Ecdysone 25-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "C33H54O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJBCWBWOULRKGL-OKFUDBSCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112172-82-4 "CAS Registry Number" is_a: CHEBI:35436 relationship: has_functional_parent CHEBI:16688 [Term] id: CHEBI:19290 name: 2,22,25-trideoxyecdysone def: "A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions." [] synonym: "3beta,14-dihydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "C27H44O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FADCOUQPHXGWQS-ZCDXYYCTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5304720 "Reaxys Registry Number" xref: ChemIDplus:39219-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C16493 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:51689 [Term] id: CHEBI:19544 name: 2-dehydroecdysone def: "A 2-oxo steroid that has formula C27H42O6." [] synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFZGVPBGGOOZPB-SVINYHLRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113846-79-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36888 [Term] id: CHEBI:19566 name: 2-deoxyecdysone def: "A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions." [] synonym: "2-Deoxy-alpha-ecdysone" RELATED [ChemIDplus:] synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRAPXAGGASWTPU-VQOIUDCISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31575-91-4 "CAS Registry Number" xref: Reaxys:5311326 "Reaxys Registry Number" xref: KEGG COMPOUND:C16495 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36863 is_a: CHEBI:36864 is_a: CHEBI:36883 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:51689 [Term] id: CHEBI:19793 name: 20,26-dihydroxyecdysone def: "A 26-hydroxy steroid that has formula C27H44O8." [] synonym: "ergosta-5,24(28)-diene-3beta,20,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCGNPRHZQPOOT-FFBSXHGNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19458-46-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36852 is_a: CHEBI:36854 [Term] id: CHEBI:16587 name: 20-hydroxyecdysone alt_id: CHEBI:11661 alt_id: CHEBI:49387 alt_id: CHEBI:19795 alt_id: CHEBI:1292 alt_id: CHEBI:57827 def: "A 20-hydroxy steroid that has formula C27H44O7." [] synonym: "(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20-OH ecdysone" RELATED [ChEBI:] synonym: "20-Hydroxyecdysone" EXACT [KEGG COMPOUND:] synonym: "20-hydroxyecdysone" EXACT [UniProt:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDFYOWSKOHCCO-YPVLXUMRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:478219 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02633 "KEGG COMPOUND" xref: KEGG COMPOUND:5289-74-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36854 [Term] id: CHEBI:19804 name: 22-deoxy-20,21-dihydroxyecdysone def: "A 20-hydroxy steroid that has formula C27H44O7." [] synonym: "2beta,3beta,14,20,21,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICVFXEQYDYKIJU-VOCVGKOUSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36854 is_a: CHEBI:35344 [Term] id: CHEBI:19814 name: 25-deoxyecdysone def: "A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen." [] synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHQGPNBMKUXKRM-JUJQDXCZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22005-50-1 "CAS Registry Number" xref: Beilstein:7149326 "Beilstein Registry Number" xref: Reaxys:7149326 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36836 is_a: CHEBI:36859 is_a: CHEBI:36861 is_a: CHEBI:36863 is_a: CHEBI:36883 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:51689 [Term] id: CHEBI:17058 name: 3-dehydroecdysone alt_id: CHEBI:1486 alt_id: CHEBI:11780 alt_id: CHEBI:19996 def: "A 3-oxo steroid that has formula C27H42O6." [] synonym: "(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione" RELATED [ChemIDplus:] synonym: "(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydroecdysone" EXACT [KEGG COMPOUND:] synonym: "C27H42O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDSSFVCRVUQMRG-OSCDMYCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39750-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C02513 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:47788 [Term] id: CHEBI:23895 name: ecdysteroid ester synonym: "ecdysteroid esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:35915 [Term] id: CHEBI:20538 name: 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate def: "An ecdysteroid ester that has formula C29H46O7." [] synonym: "(22R)-14,20,22,25-tetrahydroxy-6-oxo-5alpha-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@@]1([H])C[C@H](CC[C@]21C)OC(C)=O)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYZWBQULDMOHQE-ZPQFWNFQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7696623 "Beilstein Registry Number" is_a: CHEBI:23895 [Term] id: CHEBI:18532 name: (25R)-11alpha,20,26-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,25R)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBEDBIBHZKCM-VNFJJEEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8603188 "Beilstein Registry Number" is_a: CHEBI:26118 relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:19129 is_a: CHEBI:36854 is_a: CHEBI:36852 [Term] id: CHEBI:18531 name: (24R)-11alpha,20,24-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZLJYAKQIWKLJN-GZOLVMJQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8602077 "Beilstein Registry Number" is_a: CHEBI:26118 relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:19129 is_a: CHEBI:36854 is_a: CHEBI:36865 [Term] id: CHEBI:46739 name: (25S)-11alpha,20,26-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBEDBIBHZKCM-RPVATTIGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8603187 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36852 is_a: CHEBI:36854 is_a: CHEBI:19129 is_a: CHEBI:26118 [Term] id: CHEBI:26124 name: phytosteroid synonym: "phytosteroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:22921 name: brassinosteroid synonym: "brassinosteroids" RELATED [ChEBI:] is_a: CHEBI:26124 [Term] id: CHEBI:27722 name: 24-epi-brassinolide alt_id: CHEBI:1308 alt_id: CHEBI:19808 def: "A 2alpha-hydroxy steroid that has formula C28H48O6." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-epi-Brassinolide" EXACT [KEGG COMPOUND:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:659122 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11049 "KEGG COMPOUND" is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:22921 [Term] id: CHEBI:28277 name: brassinolide alt_id: CHEBI:22920 alt_id: CHEBI:3169 def: "A 2alpha-hydroxy steroid that has formula C28H48O6." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone" RELATED [IUPAC:] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Brassinolide" EXACT [KEGG COMPOUND:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXVMHGVQKLDRKH-KNBKMWSGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3633298 "Beilstein Registry Number" xref: LIPID MAPS:LMST01140001 "LIPID MAPS instance" xref: ChemIDplus:72962-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C08814 "KEGG COMPOUND" xref: KEGG COMPOUND:72962-43-7 "CAS Registry Number" is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 relationship: has_role CHEBI:26157 is_a: CHEBI:22921 relationship: has_role CHEBI:26158 [Term] id: CHEBI:23051 name: castasterone def: "A 2alpha-hydroxy steroid that has formula C28H48O5." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one" RELATED [ChemIDplus:] synonym: "C28H48O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYUIKSFYFRVQLF-YLNAYWRASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030129 "LIPID MAPS instance" xref: ChemIDplus:80736-41-0 "CAS Registry Number" xref: Beilstein:3657132 "Beilstein Registry Number" is_a: CHEBI:22921 is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:36883 relationship: has_role CHEBI:26157 [Term] id: CHEBI:20712 name: 6-deoxocastasterone def: "A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6." [] synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXBLCLVRWCLEOX-BFYSZXNBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14502988 "PubMed citation" xref: CiteXplore:9927639 "PubMed citation" xref: LIPID MAPS:LMST01030127 "LIPID MAPS instance" xref: MetaCyc:CPD-723 "MetaCyc" xref: Beilstein:5097016 "Beilstein Registry Number" xref: Reaxys:5097016 "Reaxys Registry Number" xref: KEGG COMPOUND:C15802 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23051 is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:22921 [Term] id: CHEBI:20760 name: 6alpha-hydroxy-6-deoxocastasterone def: "A 6alpha-hydroxy steroid that has formula C28H50O5." [] synonym: "6alpha-Hydroxycastasterone" RELATED [LIPID MAPS:] synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,6alpha,22,23-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXIEYXJQSRIAC-KLUYZAHOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030128 "LIPID MAPS instance" xref: Beilstein:8075141 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:23051 is_a: CHEBI:36850 [Term] id: CHEBI:20717 name: 6-deoxotyphasterol def: "Typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize." [] synonym: "6-Deoxotyphasterol" EXACT [KEGG COMPOUND:] synonym: "(22R,23R,24S)-5alpha-ergostane-3alpha,22,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5alpha,22R,23R,24S)-ergostane-3,22,23-triol" RELATED [ChEBI:] synonym: "C28H50O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPHVOXMMNSLJSF-DAWJDVIISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7382071 "Beilstein Registry Number" xref: CiteXplore:15896368 "PubMed citation" xref: CiteXplore:17138693 "PubMed citation" xref: KEGG COMPOUND:C15801 "KEGG COMPOUND" is_a: CHEBI:15889 relationship: has_functional_parent CHEBI:27173 is_a: CHEBI:22921 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:36835 [Term] id: CHEBI:59410 name: 3-epi-6-deoxocathasterone def: "The 3-alpha-hydroxy epimer of 6-deoxocathasterone." [] synonym: "3-epi-6-Deoxocathasterone" EXACT [KEGG COMPOUND:] synonym: "(3alpha,5alpha,22S,24R)-ergostane-3,22-diol" RELATED [ChEBI:] synonym: "(22S,24R)-5alpha-ergostane-3alpha,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHZKWZJLUNXOSN-LOCIZFEWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724179 "PubMed citation" xref: Beilstein:8522106 "Beilstein Registry Number" xref: CiteXplore:17138693 "PubMed citation" xref: KEGG COMPOUND:C16251 "KEGG COMPOUND" is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:22921 [Term] id: CHEBI:59411 name: (5alpha,22S,24R)-22-hydroxyergostan-3-one def: "6-Deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone." [] synonym: "(5alpha,22S,24R)-22-hydroxyergostan-3-one" EXACT [ChEBI:] synonym: "(22S,24R)-22-hydroxy-5alpha-ergostan-3-one" RELATED [ChEBI:] synonym: "22alpha-Hydroxy-5alpha-campestan-3-one" RELATED [KEGG COMPOUND:] synonym: "(22S,24R)-22-hydroxy-5alpha-ergostan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIZPVUTLMXXTK-VNSZYHACSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17138693 "PubMed citation" xref: Beilstein:8005941 "Beilstein Registry Number" xref: KEGG COMPOUND:C15797 "KEGG COMPOUND" is_a: CHEBI:22921 is_a: CHEBI:36863 is_a: CHEBI:47788 [Term] id: CHEBI:20710 name: 3-dehydro-6-deoxoteasterone def: "6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone." [] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "3-oxo-campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one" RELATED [ChEBI:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URNVSZVQLKHKDE-WAFXAADMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030125 "LIPID MAPS instance" xref: Beilstein:7387822 "Beilstein Registry Number" xref: CiteXplore:17138693 "PubMed citation" xref: KEGG COMPOUND:C15800 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26863 is_a: CHEBI:47788 is_a: CHEBI:22921 is_a: CHEBI:36863 is_a: CHEBI:36866 [Term] id: CHEBI:20716 name: 6-deoxoteasterone def: "A 3beta-hydroxy steroid that is lacking the oxo substituent at position 6." [] synonym: "6-deoxyteasterone" RELATED [ChEBI:] synonym: "(22R,23R)-5alpha-campestane-3beta,22,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol" RELATED [IUPAC:] synonym: "C28H50O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPHVOXMMNSLJSF-GUOPQYDVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15799 "KEGG COMPOUND" xref: CiteXplore:9927639 "PubMed citation" xref: CiteXplore:14502988 "PubMed citation" xref: Beilstein:7691532 "Beilstein Registry Number" xref: MetaCyc:CPD-715 "MetaCyc" xref: LIPID MAPS:LMST01030120 "LIPID MAPS instance" xref: Reaxys:7691532 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:26863 is_a: CHEBI:36836 is_a: CHEBI:36863 is_a: CHEBI:36866 relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:22921 [Term] id: CHEBI:20714 name: 6-deoxycathasterone def: "A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6." [] synonym: "6-Deoxocathasterone" RELATED [LIPID MAPS:] synonym: "(22S)-5alpha-campestane-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHZKWZJLUNXOSN-YUZBOUAZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030124 "LIPID MAPS instance" xref: MetaCyc:CPD-712 "MetaCyc" xref: Reaxys:7878139 "Reaxys Registry Number" xref: Beilstein:7878139 "Beilstein Registry Number" xref: KEGG COMPOUND:C15798 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23057 is_a: CHEBI:36863 is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:22921 [Term] id: CHEBI:23057 name: cathasterone def: "A phytosteroid that has formula C28H48O3." [] synonym: "(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxo-campestan-3beta,22R-diol" RELATED [LIPID MAPS:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSVPGVHCEQDJCZ-VGEHDTSWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030132 "LIPID MAPS instance" xref: Beilstein:7416517 "Beilstein Registry Number" is_a: CHEBI:26124 is_a: CHEBI:36836 is_a: CHEBI:36863 is_a: CHEBI:36883 [Term] id: CHEBI:26118 name: phytoecdysteroid synonym: "phytoecdysteroids" RELATED [ChEBI:] is_a: CHEBI:26124 [Term] id: CHEBI:27984 name: ajugalactone alt_id: CHEBI:22276 alt_id: CHEBI:2526 def: "A 12-oxo steroid that has formula C29H40O8." [] synonym: "(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Ajugalactone" EXACT [KEGG COMPOUND:] synonym: "C29H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLPOMLNTBDOEOC-LYUHEGIFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42975-12-2 "CAS Registry Number" xref: Beilstein:7400413 "Beilstein Registry Number" xref: KEGG COMPOUND:42975-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C08810 "KEGG COMPOUND" is_a: CHEBI:26766 is_a: CHEBI:36854 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:48070 is_a: CHEBI:26118 [Term] id: CHEBI:29012 name: cyasterone alt_id: CHEBI:23440 alt_id: CHEBI:3984 def: "A steroid lactone that has formula C29H44O8." [] synonym: "(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyasteron" RELATED [ChemIDplus:] synonym: "Cyasterone" EXACT [KEGG COMPOUND:] synonym: "C29H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEFYSBQJYCICOG-YSEUJXISSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17086-76-9 "CAS Registry Number" xref: ChEMBL:562098 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08816 "KEGG COMPOUND" xref: KEGG COMPOUND:17086-76-9 "CAS Registry Number" is_a: CHEBI:26766 is_a: CHEBI:35344 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:27495 name: inokosterone alt_id: CHEBI:24831 alt_id: CHEBI:5925 def: "A 2beta-hydroxy steroid that has formula C27H44O7." [] synonym: "(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Inokosterone" EXACT [KEGG COMPOUND:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQNVCUBPURTQPQ-GYVHUXHASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15130-85-5 "CAS Registry Number" xref: Beilstein:7753493 "Beilstein Registry Number" xref: KEGG COMPOUND:C08819 "KEGG COMPOUND" xref: KEGG COMPOUND:15130-85-5 "CAS Registry Number" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:36863 is_a: CHEBI:26118 [Term] id: CHEBI:27620 name: makisterone B alt_id: CHEBI:6648 alt_id: CHEBI:25113 def: "A 2beta-hydroxy steroid that has formula C28H46O7." [] synonym: "(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Makisterone B" EXACT [KEGG COMPOUND:] synonym: "C28H46O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJISPMMPECVLMY-CSUDGKPCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:20512-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C08829 "KEGG COMPOUND" is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:28688 name: podecdysone B alt_id: CHEBI:26165 alt_id: CHEBI:8276 def: "A phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25." [] synonym: "(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Podecdysone B" EXACT [KEGG COMPOUND:] synonym: "C27H42O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEFMTBQZWMUASH-IILZZRPCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6544369 "Reaxys Registry Number" xref: Beilstein:6544369 "Beilstein Registry Number" xref: KEGG COMPOUND:22612-27-7 "CAS Registry Number" xref: KEGG COMPOUND:C08832 "KEGG COMPOUND" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:28485 name: polypodine B alt_id: CHEBI:8316 alt_id: CHEBI:26198 synonym: "2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Polypodine B" EXACT [KEGG COMPOUND:] synonym: "C27H44O8" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:4770654 "Beilstein Registry Number" xref: KEGG COMPOUND:C08834 "KEGG COMPOUND" xref: KEGG COMPOUND:18069-14-2 "CAS Registry Number" xref: ChemIDplus:18069-14-2 "CAS Registry Number" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:38195 is_a: CHEBI:26118 [Term] id: CHEBI:28135 name: ponasterone A alt_id: CHEBI:26210 alt_id: CHEBI:8331 def: "A 2beta-hydroxy steroid that has formula C27H44O6." [] synonym: "25-Deoxycedysterone" RELATED [ChemIDplus:] synonym: "(22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ponasterone A" EXACT [KEGG COMPOUND:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJYYBCXMCWDUAZ-JJJZTNILSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:660767 "ChEMBL COMPOUND" xref: Beilstein:2422988 "Beilstein Registry Number" xref: KEGG COMPOUND:C08835 "KEGG COMPOUND" xref: KEGG COMPOUND:13408-56-5 "CAS Registry Number" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:27709 name: poststerone alt_id: CHEBI:26215 alt_id: CHEBI:8344 def: "A 2beta-hydroxy steroid that has formula C21H30O5." [] synonym: "2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Poststerone" EXACT [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNLQNGYIXVTQRR-NQPIQAHSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10162-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C08837 "KEGG COMPOUND" xref: KEGG COMPOUND:10162-99-9 "CAS Registry Number" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:36885 is_a: CHEBI:26118 [Term] id: CHEBI:26661 name: shidasterone def: "A 2beta-hydroxy steroid that has formula C27H42O6." [] synonym: "2beta,3beta,14,20-tetrahydroxy-22,25-epoxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "22,25-Oxido-5beta-cholest-7-en-6-one-2beta,3beta,14alpha,20-tetrol" RELATED [ChemIDplus:] synonym: "C27H42O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWXMXJQGIRXWDG-SASGHFKCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26361-67-1 "CAS Registry Number" is_a: CHEBI:26118 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36883 [Term] id: CHEBI:26863 name: teasterone def: "A phytosteroid that has formula C28H48O4." [] synonym: "(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxo-campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "C28H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBSXXCCMIWEPEE-GZKYLSGOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5305497 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030121 "LIPID MAPS instance" is_a: CHEBI:26124 is_a: CHEBI:36836 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:36883 [Term] id: CHEBI:20000 name: 3-dehydroteasterone def: "A 3-oxo steroid that has formula C28H46O4." [] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione" RELATED [IUPAC:] synonym: "3,6-dioxo-Campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVBMASFUJDIDJC-XFJIFGBKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030131 "LIPID MAPS instance" xref: Beilstein:3630917 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:26863 is_a: CHEBI:47788 [Term] id: CHEBI:26125 name: phytosterols def: "Sterols similar to cholesterol which occur in plants and vary only in carbon side chains and/or presence or absence of a double bond." [] xref: Wikipedia:Phytosterol "Wikipedia" is_a: CHEBI:15889 is_a: CHEBI:26124 [Term] id: CHEBI:27865 name: fucosterol alt_id: CHEBI:24120 alt_id: CHEBI:5184 def: "A phytosterol that has formula C29H48O." [] synonym: "trans-24-Ethylidenecholesterol" RELATED [NIST Chemistry WebBook:] synonym: "(24E)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24E-ethylidene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "Fucosterin" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-Stigmasta-5,24(28)-dien-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "(24E)-24-n-Propylidenecholesterol" RELATED [ChemIDplus:] synonym: "(3beta,24E)-stigmasta-5,24(28)-dien-ol" RELATED [ChEBI:] synonym: "Fucosterol" EXACT [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(C(C)C)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSELKOCHBMDKEJ-JUGJNGJRSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17605-67-3 "CAS Registry Number" xref: LIPID MAPS:LMST01040146 "LIPID MAPS instance" xref: ChEMBL:585234 "ChEMBL COMPOUND" xref: KEGG COMPOUND:17605-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C08817 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:15577 name: (24R,24(1)R)-fucosterol 24,24(1)-epoxide alt_id: CHEBI:10853 alt_id: CHEBI:177 def: "An epoxide that has formula C29H48O2." [] synonym: "(24R,24(1)R)-24,24(1)-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03910 "KEGG COMPOUND" is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:27865 [Term] id: CHEBI:28604 name: isofucosterol alt_id: CHEBI:24895 alt_id: CHEBI:6016 relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:27693 name: sitosterol alt_id: CHEBI:9170 alt_id: CHEBI:26692 def: "A phytosterol that has formula C29H50O." [] synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [ChemIDplus:] synonym: "alpha-Dihydrofucosterol" RELATED [ChemIDplus:] synonym: "22,23-Dihydrostigmasterol" RELATED [ChemIDplus:] synonym: "Nimbosterol" RELATED [ChemIDplus:] synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [ChemIDplus:] synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [ChemIDplus:] synonym: "Triastonal" RELATED [ChemIDplus:] synonym: "(-)-beta-Sitosterol" RELATED [ChemIDplus:] synonym: "24alpha-Ethylcholesterol" RELATED [ChemIDplus:] synonym: "Cupreol" RELATED [ChemIDplus:] synonym: "Azuprostat" RELATED [ChemIDplus:] synonym: "beta-Sitosterin" RELATED [ChemIDplus:] synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Sitosterol" RELATED [KEGG COMPOUND:] synonym: "Sitosterol" EXACT [KEGG COMPOUND:] synonym: "C29H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZJWDPNRJALLNS-VJSFXXLFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-46-5 "CAS Registry Number" xref: ChEMBL:468122 "ChEMBL COMPOUND" xref: Beilstein:1916156 "Beilstein Registry Number" xref: LIPID MAPS:LMST01040129 "LIPID MAPS instance" xref: NIST Chemistry WebBook:83-46-5 "CAS Registry Number" xref: KEGG DRUG:D08518 "KEGG DRUG" xref: KEGG COMPOUND:C01753 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 relationship: has_role CHEBI:52303 relationship: has_role CHEBI:35821 is_a: CHEBI:26125 [Term] id: CHEBI:28824 name: phytosterol alt_id: CHEBI:8195 alt_id: CHEBI:26774 def: "A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions." [] synonym: "stigmasta-5,22-dien-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22E)-stigmasta-5,22-dien-3-ol" RELATED [HMDB:] synonym: "poriferasterol" RELATED [HMDB:] synonym: "beta-stigmasterol" RELATED [NIST Chemistry WebBook:] synonym: "5,22-Cholestadien-24-ethyl-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "Phytosterol" EXACT [KEGG COMPOUND:] synonym: "Stigmasterol" RELATED [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-48-7 "CAS Registry Number" xref: Beilstein:2568182 "Beilstein Registry Number" xref: Wikipedia:Stigmasterol "Wikipedia" xref: CiteXplore:13318319 "PubMed citation" xref: ChEMBL:519380 "ChEMBL COMPOUND" xref: Reaxys:2568182 "Reaxys Registry Number" xref: NIST Chemistry WebBook:83-48-7 "CAS Registry Number" xref: LIPID MAPS:LMST01040123 "LIPID MAPS instance" xref: CiteXplore:13547565 "PubMed citation" xref: HMDB:HMDB00937 "HMDB" xref: KEGG COMPOUND:83-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05442 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 relationship: has_role CHEBI:33229 is_a: CHEBI:26125 [Term] id: CHEBI:16933 name: ergosterol alt_id: CHEBI:42264 alt_id: CHEBI:14214 alt_id: CHEBI:4825 alt_id: CHEBI:23942 def: "A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group." [] synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN:] synonym: "ERGOSTEROL" EXACT [PDBeChem:] synonym: "Ergosterol" EXACT [KEGG COMPOUND:] synonym: "Provitamin D2" RELATED [KEGG COMPOUND:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNVPQKQSNYMLRS-APGDWVJJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030093 "LIPID MAPS instance" xref: ChemIDplus:57-87-4 "CAS Registry Number" xref: ChEMBL:794912 "ChEMBL COMPOUND" xref: Reaxys:2338604 "Reaxys Registry Number" xref: NIST Chemistry WebBook:57-87-4 "CAS Registry Number" xref: PDBeChem:ERG "PDBeChem" xref: KEGG COMPOUND:C01694 "KEGG COMPOUND" xref: KEGG COMPOUND:57-87-4 "CAS Registry Number" xref: Beilstein:2338604 "Beilstein Registry Number" is_a: CHEBI:35348 is_a: CHEBI:50403 is_a: CHEBI:26125 [Term] id: CHEBI:52320 name: ergosteryl ester def: "A sterol ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of any carboxylic acid." [] synonym: "ergosterol ester" RELATED [ChEBI:] synonym: "ergosteryl esters" RELATED [ChEBI:] synonym: "ergosterol esters" RELATED [ChEBI:] synonym: "C29H43O2R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:16933 [Term] id: CHEBI:52377 name: ergosteryl oleate def: "An ergosteryl ester that has formula C46H76O2." [] synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H76O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVZNLLXLOKRQPH-NZIRWOIASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52320 [Term] id: CHEBI:52378 name: ergosteryl palmitoleate def: "An ergosteryl ester that has formula C44H72O2." [] synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H72O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNMORHVGYFUEDW-CPYZXPJNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52320 [Term] id: CHEBI:64976 name: ergosteryl palmitate def: "A ergosterol ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid." [] synonym: "ergosterol palmitate" RELATED [ChEBI:] synonym: "(3beta,22E)-ergosta-5,7,22-trien-3-yl palmitate" RELATED [IUPAC:] synonym: "(22E)-ergosta-5,7,22-trien-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ergosterol hexadecanoate" RELATED [ChEBI:] synonym: "(22E)-ergosta-5,7,22-trien-3beta-yl palmitate" RELATED [ChEBI:] synonym: "ergosteryl hexadecanoate" RELATED [ChEBI:] synonym: "C44H74O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJDWINNMESMCGK-NXCSPJMSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3186977 "Reaxys Registry Number" xref: CiteXplore:22004007 "PubMed citation" xref: CiteXplore:16745208 "PubMed citation" xref: Reaxys:3992-98-1 "CAS Registry Number" xref: CiteXplore:12357398 "PubMed citation" is_a: CHEBI:52320 [Term] id: CHEBI:52973 name: ergosteryl 3-beta-D-glucoside def: "The ergosterol analogue of a sterol 3-beta-D-glucoside." [] synonym: "(3beta,22E)-ergosta-5,7,22-trien-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H54O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKZPNGBJJJZJMI-GBLVNJONSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:66840 "Beilstein Registry Number" xref: ChEMBL:1272237 "ChEMBL COMPOUND" is_a: CHEBI:37424 relationship: has_functional_parent CHEBI:16933 [Term] id: CHEBI:23929 name: episterol def: "A 9xi-episterol that has formula C28H46O." [] synonym: "(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCAEOLDEYPGGE-JVAZTMFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2421473 "Beilstein Registry Number" xref: ChemIDplus:474-68-0 "CAS Registry Number" xref: LIPID MAPS:LMST01030115 "LIPID MAPS instance" is_a: CHEBI:26125 is_a: CHEBI:50403 is_a: CHEBI:50586 relationship: has_parent_hydride CHEBI:20652 [Term] id: CHEBI:20565 name: 5-dehydroepisterol is_a: CHEBI:15889 relationship: has_functional_parent CHEBI:23929 [Term] id: CHEBI:52375 name: episteryl oleate def: "An episterol ester that has formula C46H78O2." [] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTXUXMQBSJEQW-PIJZSGCZSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:23929 is_a: CHEBI:52393 [Term] id: CHEBI:52376 name: episteryl palmitoleate def: "An episterol ester that has formula C44H74O2." [] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H74O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYZHHZICOBPDNN-ADJCQIKLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52393 relationship: has_functional_parent CHEBI:23929 [Term] id: CHEBI:17030 name: cycloartenol alt_id: CHEBI:3995 alt_id: CHEBI:20841 alt_id: CHEBI:14044 def: "A phytosterol that has formula C30H50O." [] synonym: "9beta,19-cyclolanost-24-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloartenol" EXACT [KEGG COMPOUND:] synonym: "9beta,19-Cyclo-24-lanosten-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H](C(C)CCC=C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONQRKEUAIJMULO-SPBTXPORSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:469-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01902 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20265 is_a: CHEBI:25872 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:19813 name: 24-methylenecycloartenol is_a: CHEBI:26125 relationship: has_functional_parent CHEBI:17030 [Term] id: CHEBI:23454 name: cycloaudenol is_a: CHEBI:26125 is_a: CHEBI:25872 is_a: CHEBI:35348 [Term] id: CHEBI:16653 name: cycloeucalenol alt_id: CHEBI:4000 alt_id: CHEBI:23458 alt_id: CHEBI:14046 def: "A phytosterol that has formula C30H50O." [] synonym: "4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloeucalenol" EXACT [KEGG COMPOUND:] synonym: "3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol" RELATED [ChEBI:] synonym: "cycloleucalenol" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNLTIZKNQDZEI-PGFZVWMDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:479133 "ChEMBL COMPOUND" xref: KEGG COMPOUND:469-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C02141 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 is_a: CHEBI:25872 is_a: CHEBI:26125 [Term] id: CHEBI:23502 name: cyclosadol is_a: CHEBI:26125 is_a: CHEBI:35348 is_a: CHEBI:25872 [Term] id: CHEBI:27173 name: typhasterol is_a: CHEBI:26125 [Term] id: CHEBI:28623 name: campesterol alt_id: CHEBI:22994 alt_id: CHEBI:3342 def: "A phytosterol that has formula C28H48O." [] synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC:] synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Campesterol" EXACT [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNBVLSWZMBQTH-PODYLUTMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030097 "LIPID MAPS instance" xref: ChEMBL:543924 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01789 "KEGG COMPOUND" xref: KEGG COMPOUND:474-62-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:26125 is_a: CHEBI:35348 [Term] id: CHEBI:19809 name: 24-epicampesterol def: "An ergostanoid that has formula C28H48O." [] synonym: "ergost-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "22,23-dihydrobrassicasterol" RELATED [ChemIDplus:] synonym: "(3beta)-ergost-5-en-3-ol" RELATED [ChemIDplus:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNBVLSWZMBQTH-ZRUUVFCLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4651-51-8 "CAS Registry Number" xref: LIPID MAPS:LMST01030096 "LIPID MAPS instance" xref: ChEMBL:614241 "ChEMBL COMPOUND" xref: Beilstein:3216974 "Beilstein Registry Number" is_a: CHEBI:35348 is_a: CHEBI:26125 is_a: CHEBI:50403 [Term] id: CHEBI:6570 name: lupeol def: "A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables." [] synonym: "(3beta)-lup-20(29)-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "monogynol B" RELATED [ChemIDplus:] synonym: "lupeol" EXACT [UniProt:] synonym: "beta-viscol" RELATED [ChemIDplus:] synonym: "fagarasterol" RELATED [ChemIDplus:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQYXUWHLBZFQQO-QGTGJCAVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2063497 "Reaxys Registry Number" xref: MetaCyc:CPD-90 "MetaCyc" xref: CiteXplore:17107079 "PubMed citation" xref: ChEMBL:171670 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08628 "KEGG COMPOUND" xref: KEGG COMPOUND:545-47-1 "CAS Registry Number" xref: ChemIDplus:545-47-1 "CAS Registry Number" xref: CiteXplore:10930257 "PubMed citation" xref: CiteXplore:21118697 "PubMed citation" xref: CiteXplore:21712449 "PubMed citation" xref: CiteXplore:21467639 "PubMed citation" xref: CiteXplore:16445885 "PubMed citation" xref: CiteXplore:9883589 "PubMed citation" is_a: CHEBI:35681 relationship: has_parent_hydride CHEBI:36485 is_a: CHEBI:25872 relationship: has_role CHEBI:35472 is_a: CHEBI:26125 relationship: has_role CHEBI:33281 relationship: has_role CHEBI:26619 [Term] id: CHEBI:62735 name: lupan-3beta,20-diol def: "A pentacyclic triterpenoid that is lupane in which the hydrogens at the 3beta and 20 positions are substituted by hydroxy groups." [] synonym: "3beta,20-dihydroxylupane" RELATED [MetaCyc:] synonym: "lupan-3beta,20-diol" EXACT [UniProt:] synonym: "(3beta)-lupane-3,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDNYDUBBAZTLTQ-LIVJDELJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17107079 "PubMed citation" xref: MetaCyc:CPD-6951 "MetaCyc" xref: CiteXplore:10930257 "PubMed citation" xref: CiteXplore:16445885 "PubMed citation" xref: Reaxys:2541314 "Reaxys Registry Number" xref: CiteXplore:9883589 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:26125 is_a: CHEBI:35681 is_a: CHEBI:26878 [Term] id: CHEBI:64762 name: dehydroergosterol def: "A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group." [] synonym: "delta(5,7,9(11)22)-Ergostatetraen-3-ol" RELATED [ChemIDplus:] synonym: "Ergosta-5,7,9(11),22-tetraen-3beta-ol" RELATED [ChemIDplus:] synonym: "(22E)-ergosta-5,7,9(11),22-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22E)-ergosta-5,7,9(11),22-tetraen-3-ol" RELATED [IUPAC:] synonym: "C28H42O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSVJYFLQYMVBDR-CMNOFMQQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20070610 "PubMed citation" xref: CiteXplore:20798830 "PubMed citation" xref: CiteXplore:19450500 "PubMed citation" xref: LIPID MAPS:LMST01031023 "LIPID MAPS instance" xref: Reaxys:3218613 "Reaxys Registry Number" xref: CiteXplore:22162133 "PubMed citation" xref: CiteXplore:22372891 "PubMed citation" xref: CiteXplore:21181715 "PubMed citation" xref: CiteXplore:21740003 "PubMed citation" xref: CiteXplore:19019985 "PubMed citation" xref: ChemIDplus:516-85-8 "CAS Registry Number" xref: CiteXplore:21110944 "PubMed citation" xref: CiteXplore:21291873 "PubMed citation" xref: CiteXplore:19477318 "PubMed citation" xref: CiteXplore:21536756 "PubMed citation" xref: CiteXplore:19010302 "PubMed citation" xref: CiteXplore:21470123 "PubMed citation" xref: CiteXplore:21689253 "PubMed citation" is_a: CHEBI:50403 is_a: CHEBI:35348 relationship: has_role CHEBI:59163 is_a: CHEBI:26125 relationship: has_role CHEBI:26619 [Term] id: CHEBI:36834 name: 3-hydroxy steroid synonym: "3-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:15889 name: sterol alt_id: CHEBI:9266 alt_id: CHEBI:13688 alt_id: CHEBI:15114 alt_id: CHEBI:26771 def: "Any of natural products derived from the steroid skeleton and containing a hydroxy group in the 3 position, closely related to cholestan-3-ol." [] synonym: "3-hydroxysteroids" RELATED [ChEBI:] synonym: "sterols" EXACT IUPAC_NAME [IUPAC:] synonym: "Sterol" EXACT [KEGG COMPOUND:] synonym: "sterol" EXACT [UniProt:] xref: KEGG COMPOUND:C00370 "KEGG COMPOUND" xref: LIPID MAPS:LMST01 "LIPID MAPS class" is_a: CHEBI:36834 [Term] id: CHEBI:35347 name: 3alpha-sterol alt_id: CHEBI:1715 alt_id: CHEBI:20240 synonym: "3alpha-sterols" RELATED [ChEBI:] synonym: "3alpha-hydroxysteroids" RELATED [ChEBI:] synonym: "3alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03072 "KEGG COMPOUND" is_a: CHEBI:15889 is_a: CHEBI:36835 [Term] id: CHEBI:40933 name: 5alpha-androst-16-en-3alpha-ol alt_id: CHEBI:40924 alt_id: CHEBI:37895 def: "A 3alpha-sterol that has formula C19H30O." [] synonym: "3alpha-Hydroxyandrost-16-ene" RELATED [ChemIDplus:] synonym: "(3alpha,5alpha)-Androst-16-en-3-ol" RELATED [ChemIDplus:] synonym: "androstenol" RELATED [ChEBI:] synonym: "5alpha-androst-16-en-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androst-16-en-3alpha-ol" RELATED [LIPID MAPS:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVXMNNRSSQZJP-PHFHYRSDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:337313 "ChEMBL COMPOUND" xref: ChemIDplus:1153-51-1 "CAS Registry Number" xref: LIPID MAPS:LMST02020008 "LIPID MAPS instance" relationship: has_role CHEBI:26013 relationship: has_parent_hydride CHEBI:37927 is_a: CHEBI:35347 [Term] id: CHEBI:31542 name: epidihydrocholesterin def: "A 5alpha-chloestane compound having a 3alpha-hydroxy substituent." [] synonym: "5alpha-Cholestan-3alpha-ol" RELATED [ChemIDplus:] synonym: "Presteron" RELATED [ChemIDplus:] synonym: "epi-Cholestanol" RELATED [ChemIDplus:] synonym: "Epicholestanol" RELATED [KEGG COMPOUND:] synonym: "(3-alpha,5-alpha)-Cholestan-3-ol" RELATED [ChemIDplus:] synonym: "3alpha-Hydroxy-5alpha-cholestane" RELATED [ChemIDplus:] synonym: "Epidihydrocholesterin" EXACT [KEGG COMPOUND:] synonym: "5alpha-cholestan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Epidehydrocholesterin" RELATED [NIST Chemistry WebBook:] synonym: "C27H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIXCDOBOSTCEI-FBVYSKEZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12978 "KEGG COMPOUND" xref: NIST Chemistry WebBook:516-95-0 "CAS Registry Number" xref: KEGG DRUG:D01527 "KEGG DRUG" xref: KEGG COMPOUND:516-95-0 "CAS Registry Number" xref: KEGG DRUG:516-95-0 "CAS Registry Number" xref: LIPID MAPS:LMST01010098 "LIPID MAPS instance" xref: ChemIDplus:516-95-0 "CAS Registry Number" xref: Beilstein:2055666 "Beilstein Registry Number" is_a: CHEBI:35347 is_a: CHEBI:35515 [Term] id: CHEBI:35348 name: 3beta-sterol alt_id: CHEBI:1725 alt_id: CHEBI:20248 synonym: "3beta-sterols" RELATED [ChEBI:] synonym: "3beta-hydroxysteroids" RELATED [ChEBI:] synonym: "3beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02945 "KEGG COMPOUND" is_a: CHEBI:15889 is_a: CHEBI:36836 [Term] id: CHEBI:16113 name: cholesterol alt_id: CHEBI:23204 alt_id: CHEBI:3659 alt_id: CHEBI:41564 alt_id: CHEBI:13982 def: "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group." [] synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesterin" RELATED [NIST Chemistry WebBook:] synonym: "Cholesterol" EXACT [KEGG COMPOUND:] synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "CHOLESTEROL" EXACT [PDBeChem:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVYWMOMLDIMFJA-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:550297 "Gmelin Registry Number" xref: Beilstein:2060565 "Beilstein Registry Number" xref: NIST Chemistry WebBook:57-88-5 "CAS Registry Number" xref: ChEMBL:282921 "ChEMBL COMPOUND" xref: ChemIDplus:57-88-5 "CAS Registry Number" xref: CiteXplore:16341241 "PubMed citation" xref: Reaxys:2060565 "Reaxys Registry Number" xref: LIPID MAPS:LMST01010001 "LIPID MAPS instance" xref: KEGG COMPOUND:57-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C00187 "KEGG COMPOUND" xref: PDBeChem:CLR "PDBeChem" is_a: CHEBI:35348 is_a: CHEBI:50401 [Term] id: CHEBI:17703 name: 26-hydroxycholesterol alt_id: CHEBI:1311 alt_id: CHEBI:11665 alt_id: CHEBI:19816 def: "An oxysterol that has formula C27H46O2." [] synonym: "Cholest-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:] synonym: "26-hydroxycholesterol" EXACT [UniProt:] synonym: "cholest-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene-3beta,27-diol" RELATED [KEGG COMPOUND:] synonym: "27-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "26-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYHRJWMENCALJY-CCDZVGGQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4708620 "Beilstein Registry Number" xref: KEGG COMPOUND:C15610 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010057 "LIPID MAPS instance" xref: KEGG COMPOUND:C06340 "KEGG COMPOUND" xref: ChemIDplus:20380-11-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36852 is_a: CHEBI:53030 [Term] id: CHEBI:18431 name: 7alpha,26-dihydroxycholesterol alt_id: CHEBI:2284 alt_id: CHEBI:20798 alt_id: CHEBI:12261 def: "An oxysterol that has formula C27H46O3." [] synonym: "Cholest-5-ene-3beta,7alpha,26-triol" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,27-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-alpha,27-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMHNAKZMGJANZ-DTTSCKGMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030081 "LIPID MAPS instance" xref: KEGG COMPOUND:C15611 "KEGG COMPOUND" xref: KEGG COMPOUND:C06341 "KEGG COMPOUND" xref: Beilstein:6374535 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36852 is_a: CHEBI:36843 is_a: CHEBI:53030 [Term] id: CHEBI:17500 name: 7alpha-hydroxycholesterol alt_id: CHEBI:13980 alt_id: CHEBI:20801 alt_id: CHEBI:12263 alt_id: CHEBI:58167 alt_id: CHEBI:2293 def: "The 7alpha-hydroxy derivative of cholesterol." [] synonym: "cholest-5-ene-3beta,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxycholesterol" EXACT [UniProt:] synonym: "7alpha-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "Cholest-5-ene-3beta,7alpha-diol" RELATED [KEGG COMPOUND:] synonym: "7alpha-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXZMSRRJOYLLO-RVOWOUOISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:601330 "ChEMBL COMPOUND" xref: ChemIDplus:566-26-7 "CAS Registry Number" xref: LIPID MAPS:LMST01010013 "LIPID MAPS instance" xref: KEGG COMPOUND:C03594 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36843 is_a: CHEBI:53030 [Term] id: CHEBI:42989 name: 7beta-hydroxycholesterol alt_id: CHEBI:35351 alt_id: CHEBI:42983 def: "A 7beta-hydroxy steroid that has formula C27H46O2." [] synonym: "(3beta,7beta)-cholest-5-ene-3,7-diol" RELATED [ChemIDplus:] synonym: "7beta-hydroxycholesterol" EXACT [ChemIDplus:] synonym: "cholest-5-ene-3beta,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-HYDROXYCHOLESTEROL" RELATED [PDBeChem:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXZMSRRJOYLLO-KGZHIOMZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:601186 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010047 "LIPID MAPS instance" xref: Beilstein:3218479 "Beilstein Registry Number" xref: ChemIDplus:566-27-8 "CAS Registry Number" xref: PDBeChem:HCR "PDBeChem" is_a: CHEBI:53030 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35349 [Term] id: CHEBI:19812 name: 24-methylenecholesterol def: "A 3beta-sterol having the structure of cholesterol with a methylene group at C-24." [] synonym: "Ostreasterol" RELATED [ChemIDplus:] synonym: "24-methylencholesterol" RELATED [NIST Chemistry WebBook:] synonym: "24-methylene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "ergosta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Chalinasterol" RELATED [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INDVLXYUCBVVKW-PXBBAZSNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030099 "LIPID MAPS instance" xref: NIST Chemistry WebBook:474-63-5 "CAS Registry Number" xref: ChemIDplus:474-63-5 "CAS Registry Number" xref: Beilstein:2339271 "Beilstein Registry Number" xref: ChEMBL:583023 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35348 [Term] id: CHEBI:17495 name: cholesteryl beta-D-glucoside alt_id: CHEBI:3664 alt_id: CHEBI:23209 alt_id: CHEBI:13984 def: "A sterol 3-beta-D-glucoside that has formula C33H56O6." [] synonym: "Cholesterol glucoside" RELATED [ChemIDplus:] synonym: "Cholesteryl glucoside" RELATED [ChemIDplus:] synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Cholesteryl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H56O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSMCJUNYLQOAIM-UQBZCTSOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26671-80-7 "CAS Registry Number" xref: ChEMBL:750382 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03855 "KEGG COMPOUND" is_a: CHEBI:37424 relationship: has_functional_parent CHEBI:16113 [Term] id: CHEBI:42977 name: 25-hydroxycholesterol alt_id: CHEBI:42972 alt_id: CHEBI:37616 def: "A 25-hydroxy steroid that has formula C27H46O2." [] synonym: "Cholest-5-ene-3beta,25-diol" RELATED [KEGG COMPOUND:] synonym: "25-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "5-Cholestene-3beta,25-diol" RELATED [ChemIDplus:] synonym: "cholest-5-ene-3beta,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INBGSXNNRGWLJU-ZHHJOTBYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:385365 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010018 "LIPID MAPS instance" xref: ChemIDplus:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C15519 "KEGG COMPOUND" is_a: CHEBI:53030 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36864 [Term] id: CHEBI:1301 name: (22S)-22-hydroxycholesterol def: "An oxysterol that has formula C27H46O2." [] synonym: "22beta-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(22S)-cholest-5-ene-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22S)-Cholest-5-ene-3,22-diol" RELATED [ChemIDplus:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPAXNJLEKLXNO-QUOSNDFLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22348-64-7 "CAS Registry Number" xref: KEGG COMPOUND:22348-64-7 "CAS Registry Number" xref: ChEMBL:802481 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36863 is_a: CHEBI:53030 [Term] id: CHEBI:1296 name: 20-hydroxycholesterol def: "An oxysterol that has formula C27H46O2." [] synonym: "20alpha-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(20S)-20-Hydroxycholesterol" RELATED [ChemIDplus:] synonym: "cholest-5-ene-3beta,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKLJFJEQRYRQT-APGJSSKUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:516-72-3 "CAS Registry Number" xref: ChemIDplus:516-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C05500 "KEGG COMPOUND" xref: ChEMBL:387334 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36854 is_a: CHEBI:53030 [Term] id: CHEBI:37623 name: 7alpha,25-dihydroxycholesterol alt_id: CHEBI:58676 def: "A 25-hydroxy steroid that has formula C27H46O3." [] synonym: "7alpha,25-Dihydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,25-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQMSKLCEWBSPPY-IKVTXIKFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15520 "KEGG COMPOUND" is_a: CHEBI:36843 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36864 is_a: CHEBI:53030 [Term] id: CHEBI:17002 name: cholesterol ester alt_id: CHEBI:3660 alt_id: CHEBI:13983 alt_id: CHEBI:23205 def: "Cholesterol esterified at the 3-hydroxy group." [] synonym: "Cholesterol ester" EXACT [KEGG COMPOUND:] synonym: "cholesterol esters" RELATED [ChEBI:] synonym: "C28H45O2R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02530 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35915 [Term] id: CHEBI:46900 name: cholesteryl octadec-9-enoate def: "A cholesterol ester that has formula C45H78O2." [] synonym: "(3beta)-cholest-5-en-3-yl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-XNTGVSEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5464973 "Beilstein Registry Number" is_a: CHEBI:17002 [Term] id: CHEBI:46903 name: cholesteryl octadeca-9,12-dienoate def: "A cholesterol ester that has formula C45H76O2." [] synonym: "(3beta)-cholest-5-en-3-yl octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAACPBBQTFFYQB-XNTGVSEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5784793 "Beilstein Registry Number" is_a: CHEBI:17002 [Term] id: CHEBI:3663 name: cholesteryl palmitate def: "A cholesterol ester that has formula C43H76O2." [] synonym: "cholesterol palmitate" RELATED [NIST Chemistry WebBook:] synonym: "Cholesteryl palmitate" EXACT [KEGG COMPOUND:] synonym: "hexadecanoic acid, cholesteryl ester" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-ol hexadecanoate" RELATED [NIST Chemistry WebBook:] synonym: "cholesteryl hexadecanoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H76O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11251 "KEGG COMPOUND" xref: Beilstein:2342867 "Beilstein Registry Number" xref: KEGG COMPOUND:601-34-3 "CAS Registry Number" xref: NIST Chemistry WebBook:601-34-3 "CAS Registry Number" xref: ChemIDplus:601-34-3 "CAS Registry Number" xref: LIPID MAPS:LMST01020005 "LIPID MAPS instance" is_a: CHEBI:17002 [Term] id: CHEBI:783 name: (20R)-17alpha,20-dihydroxycholesterol def: "An oxysterol that has formula C27H46O3." [] synonym: "17alpha,20alpha-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(20R)-cholest-5-ene-3beta,17alpha,20-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRZXKPDANWDCNC-IBQHSZKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05499 "KEGG COMPOUND" xref: Beilstein:3086333 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35342 is_a: CHEBI:36854 is_a: CHEBI:53030 [Term] id: CHEBI:50515 name: 24-hydroxycholesterol def: "A 24-hydroxy steroid that has formula C27H46O2." [] synonym: "cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-GHMQSXNDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5601486 "Beilstein Registry Number" is_a: CHEBI:36865 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:53030 [Term] id: CHEBI:34310 name: (24S)-24-hydroxycholesterol def: "A 24-hydroxycholesterol that has formula C27H46O2." [] synonym: "cholest-5-en-3beta,24S-diol" RELATED [LIPID MAPS:] synonym: "(24S)-24-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "24-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(24S)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cerebrosterol" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-ene-3,24-diol" RELATED [KEGG COMPOUND:] synonym: "24S-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-XWXSNNQWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13550 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010019 "LIPID MAPS instance" xref: Beilstein:3218472 "Beilstein Registry Number" xref: KEGG COMPOUND:474-73-7 "CAS Registry Number" xref: ChEMBL:385127 "ChEMBL COMPOUND" xref: ChemIDplus:474-73-7 "CAS Registry Number" is_a: CHEBI:50515 is_a: CHEBI:53030 [Term] id: CHEBI:50516 name: (24R)-24-hydroxycholesterol def: "A 24-hydroxycholesterol that has formula C27H46O2." [] synonym: "(24R)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-RNCHBCSGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3218473 "Beilstein Registry Number" xref: ChEMBL:386951 "ChEMBL COMPOUND" is_a: CHEBI:50515 is_a: CHEBI:53030 [Term] id: CHEBI:50517 name: 7alpha,24-dihydroxycholesterol def: "A 24-hydroxy steroid that has formula C27H46O3." [] synonym: "cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-ZANKPZNPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36865 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36843 is_a: CHEBI:53030 [Term] id: CHEBI:37640 name: (24S)-7alpha,24-dihydroxycholesterol def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." [] synonym: "(24S)-Cholest-5-ene-3beta,7alpha,24-triol" RELATED [KEGG COMPOUND:] synonym: "(24S)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-LIZWOPGQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9023517 "Beilstein Registry Number" xref: KEGG COMPOUND:C15518 "KEGG COMPOUND" is_a: CHEBI:50517 is_a: CHEBI:53030 [Term] id: CHEBI:50518 name: (24R)-7alpha,24-dihydroxycholesterol alt_id: CHEBI:58823 def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." [] synonym: "(24R)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-7alpha,24-dihydroxycholesterol" EXACT [UniProt:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-DIPBILQQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50517 is_a: CHEBI:53030 [Term] id: CHEBI:61656 name: cholesteryl glycoside def: "A steroid glycoside in which the steroid component is cholesterol." [] synonym: "glycosyl cholesterols" RELATED [ChEBI:] synonym: "cholesterol glycosides" RELATED [ChEBI:] synonym: "glycosyl cholesterol" RELATED [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" is_a: CHEBI:61655 relationship: has_functional_parent CHEBI:16113 [Term] id: CHEBI:61629 name: cholesteryl 6-O-acyl-beta-D-galactoside def: "A cholesteryl glycoside having any 6-O-acyl-beta-D-galactopyranosyl substituent attached at position 3 of cholesterol via a glycosidic linkage." [] synonym: "cholest-5-en-3-yl 6-O-acyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "AcCGal" RELATED [ChEBI:] synonym: "cholesteryl 6-O-acyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "C34H55O7R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" is_a: CHEBI:28034 is_a: CHEBI:61656 [Term] id: CHEBI:61647 name: cholesteryl 6-O-palmitoyl-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl (hexadecanoyl) as the 6-O-acyl group." [] synonym: "cholest-5-en-3beta-yl 6-O-palmitoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "ACGal C16" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesteryl 6-O-palmitoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholesteryl 6-O-hexadecanoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactoside" RELATED [ChEBI:] synonym: "C49H86O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPMUZVRAVKLKGC-HJFSTSJRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" xref: Reaxys:10143687 "Reaxys Registry Number" is_a: CHEBI:61629 [Term] id: CHEBI:61634 name: cholesteryl 6-O-oleoyl-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having oleoyl as the 6-O-acyl group." [] synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactoside" RELATED [ChEBI:] synonym: "cholesteryl 6-O-oleoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactoside" RELATED [ChEBI:] synonym: "ACGal C18:1" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "C51H88O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46+,47+,48-,49-,50+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDMRUBMQFNAWDK-XOOGFWQYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10144109 "Reaxys Registry Number" xref: CiteXplore:20143357 "PubMed citation" xref: CiteXplore:19307181 "PubMed citation" is_a: CHEBI:61629 [Term] id: CHEBI:61654 name: cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group." [] synonym: "cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside" RELATED [ChEBI:] synonym: "ACGal C15SSEt" RELATED [ChEBI:] synonym: "cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H88O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H88O7S2/c1-7-58-59-32-19-17-15-13-11-9-8-10-12-14-16-18-23-44(51)55-34-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(5)37(33-38)24-25-39-41-27-26-40(36(4)22-20-21-35(2)3)50(41,6)31-29-42(39)49/h24,35-36,38-43,45-48,52-54H,7-23,25-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,43-,45+,46+,47-,48-,49+,50-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGLWDZXQNQLSZ-FBJDSAPASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" xref: Reaxys:20379968 "Reaxys Registry Number" is_a: CHEBI:35489 is_a: CHEBI:61629 [Term] id: CHEBI:61649 name: cholesteryl 6-O-decanoyl-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group." [] synonym: "cholesteryl 6-O-capryl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ACGal C10" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactoside" RELATED [ChEBI:] synonym: "cholesteryl 6-O-decanoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "C43H74O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-17-37(44)48-27-36-38(45)39(46)40(47)41(50-36)49-31-22-24-42(5)30(26-31)18-19-32-34-21-20-33(29(4)16-14-15-28(2)3)43(34,6)25-23-35(32)42/h18,28-29,31-36,38-41,45-47H,7-17,19-27H2,1-6H3/t29-,31+,32+,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCCPGVCDPXOQU-DIDMLHEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" xref: Reaxys:20379966 "Reaxys Registry Number" is_a: CHEBI:61629 [Term] id: CHEBI:61651 name: cholesteryl 6-O-hexanoyl-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group." [] synonym: "cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactoside" RELATED [ChEBI:] synonym: "cholesteryl 6-O-hexanoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ACGal C6" RELATED [ChEBI:] synonym: "C39H66O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGXFDGYJMSPIK-ZREMQSMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" xref: Reaxys:20379965 "Reaxys Registry Number" is_a: CHEBI:61629 [Term] id: CHEBI:61652 name: cholesteryl 6-O-acetyl-beta-D-galactoside def: "A cholesteryl 6-O-acyl-beta-D-galactoside having acetyl as the 6-O-acyl group." [] synonym: "ACGal C2" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-ethanoyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactoside" RELATED [ChEBI:] synonym: "cholesteryl 6-O-acetyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "C35H58O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H58O7/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)41-33-32(39)31(38)30(37)29(42-33)19-40-22(4)36/h10,20-21,24-33,37-39H,7-9,11-19H2,1-6H3/t21-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWWWODYKUHGRNS-YHMWFAQISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20379963 "Reaxys Registry Number" xref: CiteXplore:20143357 "PubMed citation" is_a: CHEBI:61629 [Term] id: CHEBI:62646 name: cholesteryl 6-O-acyl-beta-D-glucoside synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:61656 is_a: CHEBI:28034 [Term] id: CHEBI:62645 name: cholesteryl 6-O-oleoyl-beta-D-glucoside def: "A cholesteryl 6-O-acyl-beta-D-glucoside having oleoyl as the 6-O-acyl group." [] synonym: "cholesteryl 6-O-oleoyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "ACGlc C18:1" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucoside" RELATED [ChEBI:] synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C51H88O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDMRUBMQFNAWDK-DYLYUVJGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19307181 "PubMed citation" is_a: CHEBI:62646 [Term] id: CHEBI:64294 name: 7-ketocholesterol def: "A cholestanoid that consists of cholesterol bearing an oxo substituent at position 7." [] synonym: "3beta-hydroxycholest-5-en-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one" RELATED [SUBMITTER:] synonym: "(3-beta)-3-Hydroxycholest-5-en-7-one" RELATED [ChemIDplus:] synonym: "3-beta-Hydroxycholest-5-en-7-one" RELATED [ChemIDplus:] synonym: "7-oxocholesterol" RELATED [SUBMITTER:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIKKMWSQVKJCOP-ABXCMAEBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19834037 "PubMed citation" xref: CiteXplore:18469840 "PubMed citation" xref: CiteXplore:20463934 "PubMed citation" xref: CiteXplore:17846428 "PubMed citation" xref: ChemIDplus:2169084 "Beilstein Registry Number" xref: CiteXplore:20554621 "PubMed citation" xref: CiteXplore:20471966 "PubMed citation" xref: ChemIDplus:566-28-9 "CAS Registry Number" xref: CiteXplore:20424663 "PubMed citation" xref: CiteXplore:20466046 "PubMed citation" xref: CiteXplore:18936140 "PubMed citation" xref: CiteXplore:21035514 "PubMed citation" xref: CiteXplore:18603819 "PubMed citation" xref: ChEMBL:814161 "ChEMBL COMPOUND" xref: Reaxys:2169084 "Reaxys Registry Number" xref: CiteXplore:19880645 "PubMed citation" xref: CiteXplore:19351882 "PubMed citation" xref: CiteXplore:20698354 "PubMed citation" xref: CiteXplore:19429117 "PubMed citation" xref: CiteXplore:19464253 "PubMed citation" xref: CiteXplore:18495460 "PubMed citation" is_a: CHEBI:35348 is_a: CHEBI:50401 is_a: CHEBI:47789 relationship: has_functional_parent CHEBI:16113 relationship: has_role CHEBI:63726 [Term] id: CHEBI:16521 name: lanosterol alt_id: CHEBI:25011 alt_id: CHEBI:43584 alt_id: CHEBI:14500 alt_id: CHEBI:6374 def: "A tetracyclic triterpenoid that has formula C30H50O." [] synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta)-lanosta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "LANOSTEROL" EXACT [PDBeChem:] synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Lanosterol" EXACT [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAHGCLMLTWQZNJ-BQNIITSRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2226449 "Beilstein Registry Number" xref: ChEMBL:476200 "ChEMBL COMPOUND" xref: MetaCyc:LANOSTEROL "MetaCyc" xref: ChemIDplus:79-63-0 "CAS Registry Number" xref: LIPID MAPS:LMST01010017 "LIPID MAPS instance" xref: PDBeChem:LAN "PDBeChem" xref: KEGG COMPOUND:C01724 "KEGG COMPOUND" xref: KEGG COMPOUND:79-63-0 "CAS Registry Number" is_a: CHEBI:35348 is_a: CHEBI:26893 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:18364 name: 14-demethyllanosterol alt_id: CHEBI:19151 alt_id: CHEBI:11921 alt_id: CHEBI:755 def: "A 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol." [] synonym: "14-desmethyllanosterol" RELATED [ChEBI:] synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethylzymosterol" RELATED [ChemIDplus:] synonym: "(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "4,4-dimethylcholesta-8(9),24-dien-3beta-ol" RELATED [ChEBI:] synonym: "14-Demethyllanosterol" EXACT [KEGG COMPOUND:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHGIKSSZNBCNDW-QGBOJXOESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7448-02-4 "CAS Registry Number" xref: Beilstein:2302110 "Beilstein Registry Number" xref: Reaxys:2302110 "Reaxys Registry Number" xref: KEGG COMPOUND:C05108 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16521 is_a: CHEBI:35348 [Term] id: CHEBI:28113 name: 24,25-dihydrolanosterol alt_id: CHEBI:1303 alt_id: CHEBI:19807 def: "A 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond." [] synonym: "lanost-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lanostenol" RELATED [ChemIDplus:] synonym: "24,25-Dihydrolanosterol" EXACT [KEGG COMPOUND:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZYKEVPFYHDOH-BQNIITSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2224904 "Beilstein Registry Number" xref: MetaCyc:CPD-8606 "MetaCyc" xref: ChemIDplus:79-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C05109 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010087 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16521 is_a: CHEBI:35348 [Term] id: CHEBI:52394 name: lanosteryl ester def: "A sterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of any carboxylic acid." [] synonym: "lanosterol ester" RELATED [ChEBI:] synonym: "lanosterol esters" RELATED [ChEBI:] synonym: "lanosteryl esters" RELATED [ChEBI:] synonym: "C31H49O2R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC([*])=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:16521 [Term] id: CHEBI:52382 name: lanosteryl oleate def: "A lanosteryl ester that has formula C48H82O2." [] synonym: "lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H82O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKYFEOWQCCNWLB-GYZZQDEESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52394 [Term] id: CHEBI:52383 name: lanosteryl palmitoleate def: "A lanosteryl ester that has formula C46H78O2." [] synonym: "lanosta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQYLHZCSMYSLQS-MMTWXXDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52394 [Term] id: CHEBI:64975 name: lanosteryl palmitate def: "A lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid." [] synonym: "(3beta)-lanosta-8,24-dien-3-yl palmitate" RELATED [IUPAC:] synonym: "lanosterol palmitate" RELATED [ChEBI:] synonym: "lanosteryl hexadecenoate" RELATED [ChEBI:] synonym: "lanosta-8,24-dien-3beta-yl palmitate" RELATED [IUPAC:] synonym: "lanosterol hexadecanoate" RELATED [ChEBI:] synonym: "lanosta-8,24-dien-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H80O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCWBURAGFIEWDG-GBMCFCNUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6285903 "Reaxys Registry Number" is_a: CHEBI:52394 [Term] id: CHEBI:18252 name: zymosterol alt_id: CHEBI:12172 alt_id: CHEBI:27370 alt_id: CHEBI:20646 alt_id: CHEBI:10131 def: "A 3beta-sterol that has formula C27H44O." [] synonym: "5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "zymostrol" RELATED [IUBMB:] synonym: "Zymosterol" EXACT [KEGG COMPOUND:] synonym: "delta8,24-Cholestadien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "5alpha-Cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGSJXLIKVBJVRY-XTGBIJOFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010066 "LIPID MAPS instance" xref: ChemIDplus:128-33-6 "CAS Registry Number" xref: Beilstein:2568614 "Beilstein Registry Number" xref: KEGG COMPOUND:128-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C05437 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35348 [Term] id: CHEBI:1949 name: 4alpha-methylzymosterol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "(3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol" RELATED [ChEBI:] synonym: "4alpha-Methylzymosterol" EXACT [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05103 "KEGG COMPOUND" xref: Beilstein:2479857 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18252 is_a: CHEBI:35348 [Term] id: CHEBI:50591 name: 4beta-methylzymosterol-4alpha-carboxylic acid def: "A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is substituted by a carboxy group." [] synonym: "4alpha-carboxy-4beta-methyl-zymosterol" RELATED [LIPID MAPS:] synonym: "3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid" RELATED [ChEBI:] synonym: "4alpha-carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol" RELATED [LIPID MAPS:] synonym: "C29H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWAIWDQTCHPTH-LJAIZBFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15808 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010150 "LIPID MAPS instance" is_a: CHEBI:35348 relationship: has_functional_parent CHEBI:18252 relationship: is_conjugate_acid_of CHEBI:64925 [Term] id: CHEBI:50593 name: 3-dehydro-4-methylzymosterol def: "A 3-oxo steroid, the structure of which is that of zymosterol, methyl-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group." [] synonym: "(5alpha)-4-methylcholesta-8,24-dien-3-one" RELATED [ChEBI:] synonym: "4-methyl-5alpha-cholesta-8(9),24-dien-3-one" RELATED [ChEBI:] synonym: "4-methyl-5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Keto-4-methylzymosterol" RELATED [KEGG COMPOUND:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPZYKHQDWKORQ-MWEYQPRESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15816 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18252 is_a: CHEBI:47788 [Term] id: CHEBI:52322 name: zymosterol ester synonym: "zymosterol esters" RELATED [ChEBI:] synonym: "C28H43O2R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:18252 [Term] id: CHEBI:52384 name: zymosteryl oleate def: "A zymosterol ester that has formula C45H76O2." [] synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDRGTMESOOVKB-LBIJMCEOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52322 [Term] id: CHEBI:52385 name: zymosteryl palmitoleate def: "A zymosterol ester that has formula C43H72O2." [] synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H72O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,21,34-36,38-39H,7-11,14-20,22-32H2,1-6H3/b13-12-/t34-,35+,36+,38-,39+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKBOCYGCMVZAEZ-MMBTXPDKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52322 [Term] id: CHEBI:52388 name: zymosterol intermediate 1a def: "A primary alcohol that has formula C28H46O2." [] synonym: "4-(hydroxymethyl)-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORZKEIGPXNMCHC-BZBPNLPVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:18252 [Term] id: CHEBI:52389 name: zymosterol intermediate 1c def: "A ketone that has formula C29H46O2." [] synonym: "1-(3beta-hydroxy-5alpha-cholesta-8,24-dien-4-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGLAWNOISZYLHT-FICDAWEZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:17087 relationship: has_functional_parent CHEBI:18252 [Term] id: CHEBI:63841 name: 4-methylzymosterol def: "A 3beta-hydroxy steroid, the 4-methyl derivative of zymosterol." [] synonym: "4-methyl-5alpha-cholesta-8(9),24-dien-3beta-ol" RELATED [ChEBI:] synonym: "4-methyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOUJWBXBKVVHCJ-UTTOWGKWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36836 relationship: has_functional_parent CHEBI:18252 [Term] id: CHEBI:64966 name: 3-dehydro-4-carboxyzymosterol def: "A 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group." [] synonym: "(5alpha)-3-oxocholesta-8,24-diene-4-carboxylic acid" RELATED [IUPAC:] synonym: "3-oxo-5alpha-cholesta-8,24-diene-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha)-4-carboxycholesta-8,24-dien-3-one" RELATED [ChEBI:] synonym: "4-carboxy-5alpha-cholesta-8(9),24-dien-3-one" RELATED [ChEBI:] synonym: "C28H42O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,25?,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQQRBBWPSGDGS-UEZNEYGDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47788 relationship: has_functional_parent CHEBI:18252 relationship: is_conjugate_acid_of CHEBI:64934 [Term] id: CHEBI:17168 name: 5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12169 alt_id: CHEBI:2138 alt_id: CHEBI:20643 def: "A 3beta-sterol that has formula C27H46O." [] synonym: "gamma-Cholesterol" RELATED [ChemIDplus:] synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Lathosterol" RELATED [KEGG COMPOUND:] synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZVFFXVYBHFIHY-SKCNUYALSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010089 "LIPID MAPS instance" xref: KEGG COMPOUND:C01189 "KEGG COMPOUND" xref: KEGG COMPOUND:80-99-9 "CAS Registry Number" is_a: CHEBI:35348 [Term] id: CHEBI:16608 name: 5alpha-cholest-8-en-3beta-ol alt_id: CHEBI:12170 alt_id: CHEBI:20645 alt_id: CHEBI:2139 def: "A 3beta-sterol that has formula C27H46O." [] synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-Cholest-8-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Zymostenol" RELATED [KEGG COMPOUND:] synonym: "Cholestenol" RELATED [KEGG COMPOUND:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QETLKNDKQOXZRP-XTGBIJOFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010096 "LIPID MAPS instance" xref: KEGG COMPOUND:C03845 "KEGG COMPOUND" xref: KEGG COMPOUND:566-97-2 "CAS Registry Number" is_a: CHEBI:35348 [Term] id: CHEBI:17737 name: desmosterol alt_id: CHEBI:14130 alt_id: CHEBI:23646 alt_id: CHEBI:4451 def: "A cholestanoid that has formula C27H44O." [] synonym: "3beta-cholesta-5,24-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesta-5,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "24-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "Desmosterol" EXACT [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVSXSVCZWQODGV-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:313-04-2 "CAS Registry Number" xref: LIPID MAPS:LMST01010016 "LIPID MAPS instance" xref: ChEMBL:604283 "ChEMBL COMPOUND" xref: ChemIDplus:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01802 "KEGG COMPOUND" is_a: CHEBI:35348 is_a: CHEBI:50401 [Term] id: CHEBI:27910 name: 7-dehydrodesmosterol alt_id: CHEBI:2257 alt_id: CHEBI:20788 def: "A 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8." [] synonym: "(3beta)-cholesta-5,7,24-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesta-5,7,24-trien-3beta-ol" RELATED [ChemIDplus:] synonym: "24-dehydroprovitamin D3" RELATED [ChemIDplus:] synonym: "7-Dehydrodesmosterol" EXACT [KEGG COMPOUND:] synonym: "C27H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010121 "LIPID MAPS instance" xref: Beilstein:2569831 "Beilstein Registry Number" xref: KEGG COMPOUND:C05107 "KEGG COMPOUND" xref: ChemIDplus:1715-86-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17737 is_a: CHEBI:35348 [Term] id: CHEBI:36799 name: campestanol alt_id: CHEBI:22992 alt_id: CHEBI:20641 def: "A 3beta-sterol that has formula C28H50O." [] synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [IUPAC:] synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARYTXMNEANMLMU-ATEDBJNTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030103 "LIPID MAPS instance" xref: Beilstein:3209563 "Beilstein Registry Number" xref: ChemIDplus:474-60-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:35348 [Term] id: CHEBI:20747 name: 6-oxocampestanol def: "A 6-oxo steroid that has formula C28H48O2." [] synonym: "(24R)-3beta-hydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "6-oxo-5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJZGNFIZZWBOJ-JSHJXQBASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7415873 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030133 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36799 is_a: CHEBI:36883 [Term] id: CHEBI:20761 name: 6alpha-hydroxycampestanol def: "A 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position." [] synonym: "5alpha-campestane-3beta,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-5alpha-ergostane-3beta,6alpha-diol" RELATED [IUPAC:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOCKKQKIUYNBRG-XYCVKZCMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030134 "LIPID MAPS instance" xref: Beilstein:7414103 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36799 is_a: CHEBI:35348 [Term] id: CHEBI:16455 name: 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:20266 alt_id: CHEBI:11919 alt_id: CHEBI:1742 def: "A 3beta-sterol that has formula C29H50O." [] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C29H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVNXFLZMQCAWCP-RCTKLBHESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04530 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35865 is_a: CHEBI:35348 [Term] id: CHEBI:18535 name: campest-4-en-3beta-ol def: "A 3beta-sterol that has formula C28H48O." [] synonym: "campest-4-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-ergost-4-en-3beta-ol" RELATED [IUPAC:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPQUIAPJXYFMHN-PODYLUTMSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:35348 [Term] id: CHEBI:28432 name: 4alpha-methylcholest-8-en-3beta-ol alt_id: CHEBI:20488 alt_id: CHEBI:1948 def: "A cholestanoid that has formula C28H48O." [] synonym: "4alpha-methylcholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methylcholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCEZIHJVTBQOLS-GDNVEGMJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05110 "KEGG COMPOUND" is_a: CHEBI:35348 is_a: CHEBI:50401 [Term] id: CHEBI:17759 name: cholesta-5,7-dien-3beta-ol alt_id: CHEBI:23181 alt_id: CHEBI:3658 alt_id: CHEBI:13981 def: "A cholestanoid that has formula C27H44O." [] synonym: "5,7-cholestadien-3-beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholesta-5,7-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-cholestadien-3beta-ol" RELATED [ChemIDplus:] synonym: "cholesta-5,7-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesta-5,7-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Provitamin D3" RELATED [KEGG COMPOUND:] synonym: "7-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:893079 "Gmelin Registry Number" xref: ChEMBL:1260187 "ChEMBL COMPOUND" xref: Beilstein:2224615 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010069 "LIPID MAPS instance" xref: NIST Chemistry WebBook:434-16-2 "CAS Registry Number" xref: ChemIDplus:434-16-2 "CAS Registry Number" xref: KEGG COMPOUND:434-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C01164 "KEGG COMPOUND" is_a: CHEBI:35348 is_a: CHEBI:50401 [Term] id: CHEBI:16290 name: 5alpha-cholesta-7,24-dien-3beta-ol alt_id: CHEBI:23183 alt_id: CHEBI:2140 alt_id: CHEBI:12171 def: "A 3beta-sterol that has formula C27H44O." [] synonym: "(3beta,5alpha)-cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-cholesta-7,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholesta-7,24-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKEPPDGGTSZLBL-SKCNUYALSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:651-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05439 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35348 [Term] id: CHEBI:20651 name: 5alpha-ergosta-7,22-dien-3beta-ol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "5alpha-ergosta-7,22-diene-3beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5a,22E)-Ergosta-7,22-dien-3-ol" RELATED [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOXPZVASXWSKKU-UEIWAABPSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030094 "LIPID MAPS instance" xref: ChEMBL:604438 "ChEMBL COMPOUND" xref: Beilstein:3218631 "Beilstein Registry Number" xref: ChemIDplus:2465-11-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 [Term] id: CHEBI:17791 name: obtusifoliol alt_id: CHEBI:25624 alt_id: CHEBI:7717 alt_id: CHEBI:14678 def: "A 3beta-sterol that has formula C30H50O." [] synonym: "4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Obtusifoliol" EXACT [KEGG COMPOUND:] synonym: "4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMNYKQIDRZNIKT-YLANKJTKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01943 "KEGG COMPOUND" xref: KEGG COMPOUND:16910-32-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 [Term] id: CHEBI:1294 name: (20R,22R)-20,22-dihydroxycholesterol def: "An oxysterol that has formula C27H46O3." [] synonym: "20alpha,22beta-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(22R)-cholest-5-ene-3beta,20,22-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(20R,22R)-20,22-Dihydroxycholesterol" EXACT [ChemIDplus:] synonym: "(22R)-20alpha,22-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "20,22-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha,22R-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISBSSBGEYIBVTO-TYKWNDPBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05501 "KEGG COMPOUND" xref: Beilstein:2339391 "Beilstein Registry Number" xref: ChEMBL:658987 "ChEMBL COMPOUND" xref: ChemIDplus:596-94-1 "CAS Registry Number" is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:35348 is_a: CHEBI:50401 is_a: CHEBI:53030 [Term] id: CHEBI:17938 name: 5alpha-ergosta-7,22-diene-3beta,5-diol alt_id: CHEBI:12174 alt_id: CHEBI:2143 def: "A 5alpha-hydroxy steroid that has formula C28H46O2." [] synonym: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Ergosta-7,22-diene-3beta,5-diol" EXACT [KEGG COMPOUND:] synonym: "C28H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKCUYJKFHVZXJO-AWKCEKCTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04416 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 is_a: CHEBI:38194 [Term] id: CHEBI:16286 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde alt_id: CHEBI:11907 alt_id: CHEBI:1718 def: "A 3beta-sterol that has formula C29H48O2." [] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [KEGG COMPOUND:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCOOTBJPHHNRCV-AQTSNUJDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11509 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35865 [Term] id: CHEBI:17813 name: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol alt_id: CHEBI:11920 alt_id: CHEBI:1743 def: "A 3beta-sterol that has formula C29H46O." [] synonym: "4,4-Dimethylcholesta-8,14,24-trienol" RELATED [ChemIDplus:] synonym: "4,4-Dimechol-8,14,24-trienol" RELATED [ChemIDplus:] synonym: "4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethylcholesta-8(9),14,24-trien-3beta-ol" RELATED [ChEBI:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFQXEZVYNCBVDO-PBJLWWPKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64284-64-6 "CAS Registry Number" xref: ChEMBL:107702 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010149 "LIPID MAPS instance" xref: KEGG COMPOUND:C11455 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35515 [Term] id: CHEBI:30109 name: 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol alt_id: CHEBI:12051 alt_id: CHEBI:1946 def: "A 3beta-sterol that has formula C29H46O." [] synonym: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)\\C=C\\C(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,13,18,20-21,23-24,27,30H,3,10-12,14-17H2,1-2,4-7H3/b9-8+/t20-,21+,23-,24+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVLBKUGCPSKMRU-CGVTXHSDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11508 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:20652 [Term] id: CHEBI:18249 name: ergosta-5,7,22,24(28)-tetraen-3beta-ol alt_id: CHEBI:14213 alt_id: CHEBI:4824 def: "A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24." [] synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [IUPAC:] synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C28H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFQJKZSFOZDJY-CVGLIYDESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2397531 "Beilstein Registry Number" xref: KEGG COMPOUND:C05440 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:20652 [Term] id: CHEBI:50586 name: 9xi-episterol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "5alpha,9xi-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Episterol" RELATED [KEGG COMPOUND:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCAEOLDEYPGGE-LPWCLQGBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4540494 "Beilstein Registry Number" xref: KEGG COMPOUND:C15777 "KEGG COMPOUND" is_a: CHEBI:35348 [Term] id: CHEBI:52393 name: episterol ester synonym: "episterol esters" RELATED [ChEBI:] synonym: "C29H45O2R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:50586 [Term] id: CHEBI:17038 name: fecosterol alt_id: CHEBI:19811 alt_id: CHEBI:11663 alt_id: CHEBI:52361 alt_id: CHEBI:1306 def: "A 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions." [] synonym: "24-methylidene-5alpha-cholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" RELATED [ChEBI:] synonym: "delta-8(24),28-Ergostadienol" RELATED [ChemIDplus:] synonym: "24-methylene-cholest-8-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Methylene-5alpha-cholest-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQKYSPHBZMASJ-QKPORZECSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20946868 "PubMed citation" xref: MetaCyc:FECOSTEROL "MetaCyc" xref: CiteXplore:378990 "PubMed citation" xref: LIPID MAPS:LMST01030095 "LIPID MAPS instance" xref: ChemIDplus:516-86-9 "CAS Registry Number" xref: Beilstein:3220148 "Beilstein Registry Number" xref: KEGG COMPOUND:C04525 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:20652 [Term] id: CHEBI:52321 name: fecosterol ester synonym: "fecosterol esters" RELATED [ChEBI:] synonym: "C28H43O3R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)O)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35915 relationship: has_functional_parent CHEBI:17038 [Term] id: CHEBI:52379 name: fecosteryl oleate def: "A fecosterol ester that has formula C46H78O2." [] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35,37-39,41-42H,4,8-14,17-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,45+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMMVQRABXKLEQV-ASZKISFMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52321 [Term] id: CHEBI:52380 name: fecosteryl palmitoleate def: "A fecosterol ester that has formula C44H74O2." [] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H74O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXMWPGVHCCYQEO-JKUHGSQXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52321 [Term] id: CHEBI:52972 name: ergosta-5,7,24(28)-trien-3beta-ol def: "A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24." [] synonym: "ergosta-5,7,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEPNVCGPJXYABB-LOIOQLKMSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMST01030135 "LIPID MAPS instance" xref: Beilstein:5128637 "Beilstein Registry Number" is_a: CHEBI:35348 relationship: has_functional_parent CHEBI:20652 [Term] id: CHEBI:62456 name: cucurbitadienol def: "A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1." [] synonym: "(1S,4S)-9beta,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol" RELATED [IUPAC:] synonym: "cucurbita-5,24-dien-3-ol" RELATED [ChEBI:] synonym: "10alpha-cucurbita-5,24-diene-3beta-ol" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPRAEIJBDUDRX-FBJXRMALSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4552313 "Reaxys Registry Number" xref: ChEMBL:601690 "ChEMBL COMPOUND" xref: MetaCyc:CPD-11541 "MetaCyc" is_a: CHEBI:26893 is_a: CHEBI:35348 [Term] id: CHEBI:62874 name: globosterol def: "A 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined." [] synonym: "(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,6xi)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,10,11,12,13,14,15,16,17-tetradecahydro-5H-cyclopenta[a]phenanthrene-3,5,6-triol" RELATED [IUPAC:] synonym: "25xi-methyl-22-homo-5alpha-cholest-7,22-diene-3beta,6beta,9alpha-triol" RELATED [ChEBI:] synonym: "C29H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\CC(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXKFPKYBBLWNQF-HAUSFFGLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19427327 "PubMed citation" is_a: CHEBI:38194 is_a: CHEBI:36851 is_a: CHEBI:35348 [Term] id: CHEBI:63460 name: parkeol def: "A tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions." [] synonym: "5alpha-lanosta-9(11),24-dien-3beta-ol" RELATED [ChEBI:] synonym: "Delta(9(11),24)-lanostadien-3beta-ol" RELATED [ChEBI:] synonym: "4,4,14alpha-trimethyl-5alpha-cholesta-9(11),24-dien-3beta-ol" RELATED [IUPAC:] synonym: "lanosta-9(11),24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "parkeol" EXACT [UniProt:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLVSYGCURCOSKP-FXCPCPCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5079966 "PubMed citation" xref: CiteXplore:2828054 "PubMed citation" xref: Patent:CN101633913 "Patent" xref: CiteXplore:16531457 "PubMed citation" xref: CiteXplore:1323028 "PubMed citation" xref: SUBMITTER:21526825 "PubMed citation" xref: CiteXplore:14660793 "PubMed citation" xref: CiteXplore:3021764 "PubMed citation" xref: CiteXplore:5506171 "PubMed citation" xref: CiteXplore:12465912 "PubMed citation" xref: CiteXplore:368072 "PubMed citation" xref: CiteXplore:7769386 "PubMed citation" xref: MetaCyc:CPD-13879 "MetaCyc" is_a: CHEBI:35348 is_a: CHEBI:26893 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:36835 name: 3alpha-hydroxy steroid synonym: "3alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36834 [Term] id: CHEBI:28195 name: 3alpha-hydroxy-5beta-androstan-17-one alt_id: CHEBI:40622 alt_id: CHEBI:20236 alt_id: CHEBI:1710 alt_id: CHEBI:11904 def: "A 17-oxo steroid that has formula C19H30O2." [] synonym: "3alpha-hydroxy-5beta-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-androstan-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-etiocholanolone" RELATED [NIST Chemistry WebBook:] synonym: "5-isoandrosterone" RELATED [ChemIDplus:] synonym: "5beta-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "Etiocholanolone" RELATED [ChemIDplus:] synonym: "(3alpha,5beta)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "AETIOCHOLANOLONE" RELATED [PDBeChem:] synonym: "3alpha-Hydroxyetiocholan-17-one" RELATED [KEGG COMPOUND:] synonym: "3alpha-Hydroxy-5beta-androstan-17-one" EXACT [KEGG COMPOUND:] synonym: "Etiocholan-3alpha-ol-17-one" RELATED [KEGG COMPOUND:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53-42-9 "CAS Registry Number" xref: Beilstein:2217625 "Beilstein Registry Number" xref: Wikipedia:Etiocholanolone "Wikipedia" xref: ChEMBL:237712 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance" xref: LIPID MAPS:LMST02020059 "LIPID MAPS instance" xref: PDBeChem:AE2 "PDBeChem" xref: NIST Chemistry WebBook:53-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C04373 "KEGG COMPOUND" xref: KEGG COMPOUND:53-42-9 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20659 is_a: CHEBI:36835 is_a: CHEBI:19168 [Term] id: CHEBI:18011 name: androstane-3alpha,17beta-diol alt_id: CHEBI:13831 alt_id: CHEBI:2711 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androstan-3alpha,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-JBDJBKRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5262418 "Beilstein Registry Number" xref: ChEMBL:1047923 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03852 "KEGG COMPOUND" is_a: CHEBI:27727 is_a: CHEBI:36835 is_a: CHEBI:35343 [Term] id: CHEBI:36713 name: 5alpha-androstane-3alpha,17beta-diol def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." [] synonym: "hombreol" RELATED [ChemIDplus:] synonym: "3alpha,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-KHOSGYARSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1852-53-5 "CAS Registry Number" xref: LIPID MAPS:LMST02020052 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1852-53-5 "CAS Registry Number" xref: ChEMBL:318595 "ChEMBL COMPOUND" xref: ChemIDplus:2694353 "Beilstein Registry Number" is_a: CHEBI:18011 [Term] id: CHEBI:36714 name: 5beta-androstane-3alpha,17beta-diol def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." [] synonym: "5beta-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,17beta-dihydroxyetiocholane" RELATED [NIST Chemistry WebBook:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-GCXXXECGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2559485 "Beilstein Registry Number" xref: ChEMBL:542366 "ChEMBL COMPOUND" xref: ChemIDplus:1851-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1851-23-6 "CAS Registry Number" is_a: CHEBI:18011 [Term] id: CHEBI:16032 name: androsterone alt_id: CHEBI:20235 alt_id: CHEBI:13832 alt_id: CHEBI:2714 def: "An androstane-based steroid having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position." [] synonym: "Androkinine" RELATED [NIST Chemistry WebBook:] synonym: "Androtine" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxyetioallocholan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "cis-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "3-epihydroxyetioallocholan-17-one" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5alpha)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Hydroxy-5alpha-androstan-17-one" RELATED [KEGG COMPOUND:] synonym: "Androsterone" EXACT [KEGG COMPOUND:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGXBDMJGAMFCBF-HLUDHZFRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:237183 "ChEMBL COMPOUND" xref: Gmelin:700649 "Gmelin Registry Number" xref: ChemIDplus:2217626 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:53-41-8 "CAS Registry Number" xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:53-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C00523 "KEGG COMPOUND" xref: KEGG COMPOUND:53-41-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:36835 is_a: CHEBI:19168 is_a: CHEBI:50113 [Term] id: CHEBI:16496 name: 5beta-cholestane-3alpha,7alpha,12alpha-triol alt_id: CHEBI:20667 alt_id: CHEBI:1697 alt_id: CHEBI:57793 alt_id: CHEBI:12179 alt_id: CHEBI:20221 def: "A 12alpha-hydroxy steroid that has formula C27H48O3." [] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxycoprostane" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxycoprostane" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha-triol" EXACT [KEGG COMPOUND:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [UniProt:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVQQZVHIVNQFH-XJZYBRFWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030035 "LIPID MAPS instance" xref: KEGG COMPOUND:C05454 "KEGG COMPOUND" xref: KEGG COMPOUND:547-96-6 "CAS Registry Number" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:16466 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al alt_id: CHEBI:11896 alt_id: CHEBI:1696 alt_id: CHEBI:20218 def: "A 26-oxo steroid that has formula C27H46O4." [] synonym: "3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [UniProt:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030164 "LIPID MAPS instance" xref: KEGG COMPOUND:C01301 "KEGG COMPOUND" xref: ChemIDplus:3836-01-9 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36884 [Term] id: CHEBI:48940 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al def: "The (25R)-diastereomer of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-IUFSEJPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5620906 "Beilstein Registry Number" is_a: CHEBI:16466 [Term] id: CHEBI:48941 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al def: "The (25S)-diastereomer of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al." [] synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-SFQJQOGLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:16466 [Term] id: CHEBI:27428 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al alt_id: CHEBI:20231 alt_id: CHEBI:1706 def: "A 26-oxo steroid that has formula C27H46O3." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWGOKHMOJTZGBN-UGMUFZQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05445 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36884 [Term] id: CHEBI:28047 name: 5beta-cholestane-3alpha,7alpha-diol alt_id: CHEBI:20233 alt_id: CHEBI:1708 def: "A 7alpha-hydroxy steroid that has formula C27H48O2." [] synonym: "Dihydroxycoprostane" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha-diol" EXACT [ChEBI:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "5beta-Cholestane-3alpha,7alpha-diol" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "C27H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030109 "LIPID MAPS instance" xref: ChemIDplus:3862-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C05452 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 [Term] id: CHEBI:17278 name: 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol alt_id: CHEBI:12178 alt_id: CHEBI:20666 alt_id: CHEBI:1692 def: "A 12alpha-hydroxy steroid that has formula C27H48O4." [] synonym: "5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol" RELATED [ChemIDplus:] synonym: "(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,27-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,26(27)-tetrol" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [UniProt:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [KEGG COMPOUND:] synonym: "C27H48O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6225599 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030014 "LIPID MAPS instance" xref: ChemIDplus:862-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C05446 "KEGG COMPOUND" xref: KEGG COMPOUND:862-53-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 [Term] id: CHEBI:48938 name: (25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." [] synonym: "(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-SFQJQOGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6068471 "Beilstein Registry Number" is_a: CHEBI:17278 [Term] id: CHEBI:48939 name: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." [] synonym: "(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-IUFSEJPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3216863 "Beilstein Registry Number" is_a: CHEBI:17278 [Term] id: CHEBI:28540 name: 5beta-cholestane-3alpha,7alpha,26-triol alt_id: CHEBI:20226 alt_id: CHEBI:1702 def: "A 26-hydroxy steroid that has formula C27H48O3." [] synonym: "Cholestane-3,7,26-triol" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3alpha,7alpha,26-triol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT [ChEBI:] synonym: "3alpha,7alpha,26-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "3alpha,7alpha,26-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,26-triol" EXACT [KEGG COMPOUND:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIJRBFRXGIHMI-UGMUFZQESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030020 "LIPID MAPS instance" xref: ChemIDplus:15313-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C05444 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36852 relationship: has_role CHEBI:48887 [Term] id: CHEBI:28320 name: tetrahydrocortisol alt_id: CHEBI:9900 alt_id: CHEBI:27249 def: "A 21-hydroxy steroid that has formula C21H34O5." [] synonym: "Tetrahydrohydrocortisone" RELATED [ChEBI:] synonym: "3alpha,5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one" RELATED [KEGG COMPOUND:] synonym: "Urocortisol" RELATED [KEGG COMPOUND:] synonym: "C21H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AODPIQQILQLWGS-GXBDJPPSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2628640 "Beilstein Registry Number" xref: ChemIDplus:53-02-1 "CAS Registry Number" xref: LIPID MAPS:LMST02030099 "LIPID MAPS instance" xref: KEGG COMPOUND:53-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C05472 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20674 is_a: CHEBI:36835 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:36885 is_a: CHEBI:24261 [Term] id: CHEBI:37913 name: 5beta-cyprinol def: "A 27-hydroxy steroid that has formula C27H48O5." [] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-JKUZLEDPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6229965 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030041 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:37914 is_a: CHEBI:50421 [Term] id: CHEBI:48700 name: 5beta-cholestane-3alpha,7alpha,24-triol def: "A 24-hydroxy steroid that has formula C27H48O3." [] synonym: "5beta-cholestane-3alpha,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3alpha,7alpha,24-triol" RELATED [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDKSIHRRZLCAGD-RESWAWEDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030022 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63831 name: (24S)-5beta-cholestane-3alpha,7alpha,24-triol def: "5beta-Cholestane-3alpha,7alpha,24-triol with S-configuration at C-24." [] synonym: "(24S)-5beta-cholestane-3alpha,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3alpha,7alpha,24(S)-triol" RELATED [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDKSIHRRZLCAGD-HQDRACASSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48700 [Term] id: CHEBI:48728 name: 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol def: "A 24-hydroxy steroid that has formula C27H48O4." [] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMPIYLJQFTRGI-HTIJMCESSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030034 "LIPID MAPS instance" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63834 name: (24S)-5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol def: "5beta-Cholestane-3alpha,7alpha,12alpha,24-tetrol with S-configuration at C-24." [] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24(S)-tetrol" RELATED [IUPAC:] synonym: "(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMPIYLJQFTRGI-HVKOMRDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48728 [Term] id: CHEBI:48731 name: 5beta-cholestane-3alpha,7alpha,24,26-tetrol def: "A 24-hydroxy steroid that has formula C27H48O4." [] synonym: "5beta-cholestan-3alpha,7alpha,24,27-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,24,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHAQNVGTABZFS-ZUMVMERMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030023 "LIPID MAPS instance" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:36852 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63833 name: (24S)-5beta-cholestane-3alpha,7alpha,24,26-tetrol def: "5beta-Cholestane-3alpha,7alpha,24,26-tetrol with S-configuration at C-24." [] synonym: "5beta-cholestan-3alpha,7alpha,24(S),27-tetrol" RELATED [ChEBI:] synonym: "(24S)-5beta-cholestane-3alpha,7alpha,24,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHAQNVGTABZFS-MNABXBHASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48731 [Term] id: CHEBI:48732 name: 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol def: "A 24-hydroxy steroid that has formula C27H48O5." [] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24,27-pentol" RELATED [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPKBPCHJXMSTOE-OYYINRPOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030018 "LIPID MAPS instance" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36852 relationship: has_role CHEBI:48887 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:63835 name: (24S)-5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol def: "5beta-Cholestane-3alpha,7alpha,12alpha,24,26-pentol with S-configuration at C-24." [] synonym: "(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol" RELATED [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPKBPCHJXMSTOE-CJKJGBPISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48732 [Term] id: CHEBI:48734 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al def: "A 26-oxo steroid that has formula C27H46O4." [] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDUNLMLXJUYQIN-ZUMVMERMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:36884 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63848 name: (24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al def: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al with S-configuration at C-24." [] synonym: "3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDUNLMLXJUYQIN-MNABXBHASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48734 [Term] id: CHEBI:48735 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al def: "A 26-oxo steroid that has formula C27H46O5." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZWYIFQIBJLCBI-OYYINRPOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36884 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63849 name: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al def: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al with S-configuration at C-24." [] synonym: "3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZWYIFQIBJLCBI-CJKJGBPISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48735 [Term] id: CHEBI:50106 name: 5beta-scymnol def: "A 27-hydroxy steroid that has formula C27H48O6." [] synonym: "(24R)-5beta-cholestane-3alpha,7alpha,12alpha,24,26,27-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "Scymnol" RELATED [ChemIDplus:] synonym: "C27H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIPHJTHZUWDJIK-JPLAUYQNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6785-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C16260 "KEGG COMPOUND" xref: Beilstein:5451487 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36852 is_a: CHEBI:37914 [Term] id: CHEBI:50108 name: 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol def: "A 24-hydroxy steroid that has formula C24H42O4." [] synonym: "5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol" RELATED [KEGG COMPOUND:] synonym: "Petromyzonol" RELATED [KEGG COMPOUND:] synonym: "C24H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMSROUVLRAQRBY-JLIFGLSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5965024 "Beilstein Registry Number" xref: KEGG COMPOUND:C16258 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010301 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:20642 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 [Term] id: CHEBI:1712 name: 3alpha-hydroxy-5beta-pregnan-20-one def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." [] synonym: "(3alpha,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "eltanolonum" RELATED INN [ChemIDplus:] synonym: "3alpha-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "eltanolona" RELATED INN [ChemIDplus:] synonym: "pregnan-3alpha-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "pregnanolone" RELATED [ChemIDplus:] synonym: "eltanolone" RELATED INN [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-YZRLXODZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128-20-1 "CAS Registry Number" xref: KEGG COMPOUND:C05480 "KEGG COMPOUND" xref: Beilstein:3211364 "Beilstein Registry Number" xref: NIST Chemistry WebBook:128-20-1 "CAS Registry Number" xref: ChEMBL:449429 "ChEMBL COMPOUND" is_a: CHEBI:50171 is_a: CHEBI:36835 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35717 [Term] id: CHEBI:34003 name: 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol def: "An androstanoid that has formula C20H33FO3." [] synonym: "(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol" RELATED [KEGG COMPOUND:] synonym: "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol" RELATED [KEGG COMPOUND:] synonym: "9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33FO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKASGEXHNLDQIB-ZPPBZJDISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:53649-14-2 "CAS Registry Number" xref: ChemIDplus:53649-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C14616 "KEGG COMPOUND" is_a: CHEBI:36835 is_a: CHEBI:35346 is_a: CHEBI:35343 is_a: CHEBI:50402 is_a: CHEBI:37143 [Term] id: CHEBI:63497 name: 3-epi-digoxigenin def: "A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions." [] synonym: "(3alpha,5beta,12beta)-3,12,14-trihydroxycard-20(22)-enolide" RELATED [IUPAC:] synonym: "3alpha,12beta,14-trihydroxy-5beta,14beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "3-epidigoxigenin" RELATED [ChEBI:] synonym: "3alpha,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHIBSTMRCDJXLN-DYQFMBOASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:96478 "Reaxys Registry Number" xref: CiteXplore:7739045 "PubMed citation" xref: ChemIDplus:465-14-5 "CAS Registry Number" is_a: CHEBI:36847 is_a: CHEBI:36862 is_a: CHEBI:36835 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:36836 name: 3beta-hydroxy steroid synonym: "3beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36834 [Term] id: CHEBI:40836 name: 5alpha-androstane-3beta,17alpha-diol alt_id: CHEBI:36694 alt_id: CHEBI:40832 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "5alpha-androstane-3beta,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL" RELATED [PDBeChem:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-MFXFBURESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2559487 "Beilstein Registry Number" xref: PDBeChem:AON "PDBeChem" is_a: CHEBI:27727 is_a: CHEBI:36836 is_a: CHEBI:35342 [Term] id: CHEBI:36715 name: 5beta-androstane-3beta,17beta-diol def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "5beta-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5beta,17beta)-androstane-3,17-diol" RELATED [ChemIDplus:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-VXZRPZIYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2559486 "Beilstein Registry Number" xref: ChemIDplus:6038-31-9 "CAS Registry Number" is_a: CHEBI:27727 is_a: CHEBI:36836 is_a: CHEBI:35343 [Term] id: CHEBI:18329 name: 5alpha-androstane-3beta,17beta-diol alt_id: CHEBI:40768 alt_id: CHEBI:20637 alt_id: CHEBI:31138 alt_id: CHEBI:12167 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "5alpha-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL" RELATED [PDBeChem:] synonym: "5alpha-Androstan-3beta,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-YSZCXEEOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:237900 "ChEMBL COMPOUND" xref: ChemIDplus:571-20-0 "CAS Registry Number" xref: LIPID MAPS:LMST02020053 "LIPID MAPS instance" xref: ChemIDplus:2559488 "Beilstein Registry Number" xref: PDBeChem:AOM "PDBeChem" xref: NIST Chemistry WebBook:571-20-0 "CAS Registry Number" xref: KEGG COMPOUND:571-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C12525 "KEGG COMPOUND" is_a: CHEBI:36836 is_a: CHEBI:35343 is_a: CHEBI:27727 [Term] id: CHEBI:27771 name: 16alpha-hydroxydehydroepiandrosterone alt_id: CHEBI:19163 alt_id: CHEBI:775 def: "A 16alpha-hydroxy steroid that has formula C19H28O3." [] synonym: "3beta,16alpha-dihydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-Hydroxydehydroisoandrosterone" RELATED [ChemIDplus:] synonym: "16alpha-Hydroxydehydroepiandrosterone" EXACT [KEGG COMPOUND:] synonym: "5-Androstene-3beta,16alpha-diol-17-one" RELATED [KEGG COMPOUND:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQIVKFZWLZJXJT-DNKQKWOHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1232-73-1 "CAS Registry Number" xref: Beilstein:2625823 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020064 "LIPID MAPS instance" xref: KEGG COMPOUND:C05139 "KEGG COMPOUND" xref: KEGG COMPOUND:1232-73-1 "CAS Registry Number" is_a: CHEBI:36836 is_a: CHEBI:16799 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:28689 name: dehydroepiandrosterone alt_id: CHEBI:40738 alt_id: CHEBI:1723 alt_id: CHEBI:20246 alt_id: CHEBI:11911 def: "An androgen that has formula C19H28O2." [] synonym: "Prasterone" RELATED [ChemIDplus:] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" RELATED [PDBeChem:] synonym: "Dehydroisoandrosterone" RELATED [KEGG COMPOUND:] synonym: "DHEA" RELATED [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone" EXACT [KEGG COMPOUND:] synonym: "3beta-Hydroxyandrost-5-en-17-one" RELATED [KEGG COMPOUND:] synonym: "DHA" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxyandrost-5-en-17-one" RELATED [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMGSKLZLMKYGDP-USOAJAOKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020021 "LIPID MAPS instance" xref: ChEMBL:249457 "ChEMBL COMPOUND" xref: PDBeChem:AND "PDBeChem" xref: KEGG COMPOUND:53-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C01227 "KEGG COMPOUND" xref: ChemIDplus:53-43-0 "CAS Registry Number" is_a: CHEBI:36836 is_a: CHEBI:19168 is_a: CHEBI:50113 is_a: CHEBI:50402 [Term] id: CHEBI:62935 name: dehydroepiandrosterone 7-O-(carboxymethyl)oxime def: "The 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group." [] synonym: "({[(3beta)-3-hydroxy-17-oxoandrost-5-en-7-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dehydroepiandrosterone-7-carboxymethyloxime" RELATED [ChEBI:] synonym: "DHEA-7-CMO" RELATED [ChEBI:] synonym: "DHEA 7-O-(carboxymethyl)oxime" RELATED [ChEBI:] synonym: "C21H29NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/t13-,14-,15-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVQQBKJJJZODIH-XDLUYZMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9140773 "PubMed citation" xref: Reaxys:2402395 "Reaxys Registry Number" xref: CiteXplore:21541365 "PubMed citation" is_a: CHEBI:24983 relationship: has_functional_parent CHEBI:28689 relationship: has_role CHEBI:50847 [Term] id: CHEBI:28082 name: 5alpha-cholestane-3beta,5,6beta-triol alt_id: CHEBI:1717 alt_id: CHEBI:20241 def: "A 5alpha-hydroxy steroid that has formula C27H48O3." [] synonym: "5alpha-cholestane-3beta,5,6beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholestane-3-beta,5-alpha,6-beta-triol" RELATED [ChemIDplus:] synonym: "3beta,5alpha,6beta-Trihydroxycholestane" RELATED [ChemIDplus:] synonym: "Cholestane-3beta-5alpha,6beta-triol" RELATED [KEGG COMPOUND:] synonym: "3beta,5alpha,6beta-Cholestanetriol" RELATED [KEGG COMPOUND:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMMFNKXZULYSOQ-RUXQDQFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2221527 "Beilstein Registry Number" xref: ChemIDplus:1253-84-5 "CAS Registry Number" xref: ChEMBL:814072 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010052 "LIPID MAPS instance" xref: KEGG COMPOUND:1253-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C05425 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 is_a: CHEBI:36851 is_a: CHEBI:38194 [Term] id: CHEBI:28344 name: 5,6beta-epoxy-5alpha-cholestan-3beta-ol alt_id: CHEBI:23206 alt_id: CHEBI:3661 def: "An epoxide that has formula C27H46O2." [] synonym: "5,6beta-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cholesterol-5alpha,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-RUXQDQFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05419 "KEGG COMPOUND" xref: KEGG COMPOUND:114246-94-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 is_a: CHEBI:32955 [Term] id: CHEBI:28164 name: 5,6beta-epoxy-5beta-cholestan-3beta-ol alt_id: CHEBI:3662 alt_id: CHEBI:23207 def: "An oxysterol that has formula C27H46O2." [] synonym: "5,6beta-epoxy-5beta-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6beta-epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol" RELATED [ChemIDplus:] synonym: "Cholesterol-5beta,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "5beta,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-DTLXENBRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4025-59-6 "CAS Registry Number" xref: ChEMBL:601264 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010010 "LIPID MAPS instance" xref: Beilstein:89509 "Beilstein Registry Number" xref: KEGG COMPOUND:4025-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C05418 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36836 is_a: CHEBI:53030 is_a: CHEBI:32955 [Term] id: CHEBI:15717 name: 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:20486 alt_id: CHEBI:1950 alt_id: CHEBI:12052 def: "A 3beta-hydroxy steroid that has formula C29H50O2." [] synonym: "4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4beta-(hydroxymethyl)-4-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol" RELATED [ChEBI:] synonym: "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWEXIFLNCXYYAA-QQHSWTODSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04814 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35865 is_a: CHEBI:36836 [Term] id: CHEBI:16581 name: pregnenolone alt_id: CHEBI:45027 alt_id: CHEBI:8388 alt_id: CHEBI:14881 alt_id: CHEBI:26241 def: "A C21-steroid that has formula C21H32O2." [] synonym: "3beta-hydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE" RELATED [PDBeChem:] synonym: "5-Pregnen-3beta-ol-20-one" RELATED [KEGG COMPOUND:] synonym: "Pregnenolone" EXACT [KEGG COMPOUND:] synonym: "3beta-Hydroxypregn-5-en-20-one" RELATED [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145-13-1 "CAS Registry Number" xref: LIPID MAPS:LMST02030088 "LIPID MAPS instance" xref: ChEMBL:519616 "ChEMBL COMPOUND" xref: PDBeChem:PLO "PDBeChem" xref: KEGG COMPOUND:145-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C01953 "KEGG COMPOUND" xref: Beilstein:2059026 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36836 is_a: CHEBI:36885 is_a: CHEBI:61313 [Term] id: CHEBI:771 name: 16alpha-hydroxypregnenolone def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "3beta,16alpha-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "16-alpha-Hydroxypregnenolone" RELATED [KEGG COMPOUND:] synonym: "(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAKJZPQDUPCXSD-YRWKUUEZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:520-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C06390 "KEGG COMPOUND" xref: Beilstein:3215687 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36730 is_a: CHEBI:36836 is_a: CHEBI:16799 [Term] id: CHEBI:36730 name: hydroxypregnenolone def: "A C21-steroid that is pregnenolone in which a hydrogen attached to a carbon is substituted by a hydroxy group." [] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:61313 is_a: CHEBI:17087 is_a: CHEBI:36836 is_a: CHEBI:36885 [Term] id: CHEBI:28750 name: 17alpha-hydroxypregnenolone alt_id: CHEBI:789 alt_id: CHEBI:19172 def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "17-hydroxypregnenolone" RELATED [ChemIDplus:] synonym: "(3beta)-3,17-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "3beta,17-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnen-3beta,17alpha-diol-20-one" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030089 "LIPID MAPS instance" xref: ChEMBL:529096 "ChEMBL COMPOUND" xref: Beilstein:2337329 "Beilstein Registry Number" xref: KEGG COMPOUND:C05138 "KEGG COMPOUND" xref: KEGG COMPOUND:387-79-1 "CAS Registry Number" xref: ChemIDplus:387-79-1 "CAS Registry Number" is_a: CHEBI:36730 relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35342 [Term] id: CHEBI:28043 name: 21-hydroxypregnenolone alt_id: CHEBI:1299 alt_id: CHEBI:19802 def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "(3beta)-3,21-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "3beta,21-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "21-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2627411 "Beilstein Registry Number" xref: KEGG COMPOUND:1164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C05485 "KEGG COMPOUND" xref: ChemIDplus:1164-98-3 "CAS Registry Number" is_a: CHEBI:36730 relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35344 [Term] id: CHEBI:27486 name: 16,17-didehydropregnenolone alt_id: CHEBI:19156 alt_id: CHEBI:762 def: "A 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17." [] synonym: "16-dehydropregnenolone" RELATED [ChemIDplus:] synonym: "3beta-hydroxypregna-5,16-dien-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,16-pregnadien-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-3-hydroxypregna-5,16-dien-20-one" RELATED [NIST Chemistry WebBook:] synonym: "Delta(16)-pregnenolone" RELATED [NIST Chemistry WebBook:] synonym: "16,17-Didehydropregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFRRPUBVUAHSR-RRPFGEQOSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1162-53-4 "CAS Registry Number" xref: Beilstein:1009330 "Beilstein Registry Number" xref: Reaxys:1009330 "Reaxys Registry Number" xref: ChemIDplus:1162-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C06392 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:36885 is_a: CHEBI:51689 [Term] id: CHEBI:27783 name: 11beta,17alpha,21-trihydroxypregnenolone alt_id: CHEBI:19130 alt_id: CHEBI:733 def: "A 21-hydroxy steroid that has formula C21H32O5." [] synonym: "3beta,11beta,17,21-tetrahydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17alpha,21-Trihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAFVWTUQBYRPOB-HCMGWXKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2629658 "Beilstein Registry Number" xref: KEGG COMPOUND:C05489 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 [Term] id: CHEBI:27832 name: 17alpha,21-dihydroxypregnenolone alt_id: CHEBI:19170 alt_id: CHEBI:786 def: "A 21-hydroxy steroid that has formula C21H32O4." [] synonym: "3beta,17,21-trihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,21-Dihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3218570 "Beilstein Registry Number" xref: ChemIDplus:1167-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C05487 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35342 is_a: CHEBI:35344 [Term] id: CHEBI:37665 name: sarmentogenin def: "A 11alpha-hydroxy steroid that has formula C23H34O5." [] synonym: "11-alpha-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "3beta,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTQXLIFPKAKNFP-SBWCPZHBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:96477 "Beilstein Registry Number" xref: ChemIDplus:76-28-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:19129 is_a: CHEBI:36862 [Term] id: CHEBI:27481 name: rhodexin A alt_id: CHEBI:8831 alt_id: CHEBI:26549 def: "An alpha-L-rhamnoside that has formula C29H44O9." [] synonym: "Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] synonym: "Sarmentogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Rhodexin A" EXACT [KEGG COMPOUND:] synonym: "C29H44O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPSSDCJLOQASC-FXRXPBCOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C08877 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:37665 [Term] id: CHEBI:42098 name: digoxigenin alt_id: CHEBI:42096 alt_id: CHEBI:38020 def: "A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta,- 12beta- and 14beta-positions." [] synonym: "3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHIBSTMRCDJXLN-KCZCNTNESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10438974 "PubMed citation" xref: Wikipedia:Digoxigenin "Wikipedia" xref: ChEMBL:282558 "ChEMBL COMPOUND" xref: ChemIDplus:1672-46-4 "CAS Registry Number" is_a: CHEBI:36847 is_a: CHEBI:36836 is_a: CHEBI:36862 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:63496 name: digoxigenin monodigitoxoside def: "A saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3." [] synonym: "Digoxigenin-mono(digitoxoside)" RELATED [ChemIDplus:] synonym: "monodigitoxosyldigoxigenin" RELATED [ChEBI:] synonym: "3beta-(beta-D-ribo-2,6-dideoxy-hexopyranosyloxy)-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "Digoxigeninmonodigitoxoside" RELATED [ChemIDplus:] synonym: "(3beta,5beta,12beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H44O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFSXBMIFXZFKHD-ZDDLGXCGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5352-63-6 "CAS Registry Number" xref: CiteXplore:1778535 "PubMed citation" xref: CiteXplore:7739045 "PubMed citation" xref: CiteXplore:7373535 "PubMed citation" xref: CiteXplore:3745397 "PubMed citation" xref: ChEMBL:282289 "ChEMBL COMPOUND" xref: CiteXplore:6380268 "PubMed citation" xref: Reaxys:68482 "Reaxys Registry Number" xref: CiteXplore:4777701 "PubMed citation" xref: CiteXplore:596321 "PubMed citation" is_a: CHEBI:38092 is_a: CHEBI:60583 relationship: has_functional_parent CHEBI:42098 is_a: CHEBI:36800 relationship: has_role CHEBI:25212 [Term] id: CHEBI:63498 name: digoxigenin 3,12-diacetate def: "A steroid ester that is the 3,12-diacetyl derivative of digoxigenin." [] synonym: "3beta,12beta-diacetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate" RELATED [ChemIDplus:] synonym: "Diacetyldigoxigenin" RELATED [ChemIDplus:] synonym: "3,12-Diacetyldigoxigenin" RELATED [ChemIDplus:] synonym: "Digoxigenin diacetate" RELATED [ChemIDplus:] synonym: "(3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H38O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PERJXZOIRVHGPJ-SHSBHQNSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7739045 "PubMed citation" xref: ChemIDplus:6078-59-7 "CAS Registry Number" xref: Reaxys:67275 "Reaxys Registry Number" is_a: CHEBI:36862 relationship: has_functional_parent CHEBI:42098 is_a: CHEBI:47880 [Term] id: CHEBI:42219 name: digitoxigenin alt_id: CHEBI:42214 alt_id: CHEBI:38073 def: "A 5beta-cardenolide having hydroxy substituents at the 3beta- and 14beta-positions." [] synonym: "3beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thevetigenin" RELATED [ChemIDplus:] synonym: "Cerberigenin" RELATED [ChemIDplus:] synonym: "Echujetin" RELATED [ChemIDplus:] synonym: "Evonogenin" RELATED [ChemIDplus:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZTUSOXSLKTKJQ-CESUGQOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:95448 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: ChEMBL:482846 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01120001 "LIPID MAPS instance" xref: Wikipedia:Digitoxigenin "Wikipedia" xref: PDBeChem:DTX "PDBeChem" xref: ChemIDplus:143-62-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 [Term] id: CHEBI:521226 name: digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside] def: "A cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position." [] synonym: "digitoxigenin 3-O-[beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranoside]" RELATED [ChEBI:] synonym: "(3beta,5beta)-3-{[6-deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-L-mannopyranosyl]oxy}-14-hydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H56O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBCSKUSUYQVKDB-DDNYXVGMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7846866 "Reaxys Registry Number" xref: CiteXplore:17988099 "PubMed citation" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:42219 [Term] id: CHEBI:28544 name: digitoxin alt_id: CHEBI:4549 alt_id: CHEBI:23728 def: "A cardenolide glycoside that has formula C41H64O13." [] synonym: "Crystodigin (TN)" RELATED [KEGG DRUG:] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitoxoside" RELATED [ChemIDplus:] synonym: "Digitoxin" EXACT [KEGG COMPOUND:] synonym: "C41H64O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00297 "KEGG DRUG" xref: ChemIDplus:71-63-6 "CAS Registry Number" xref: Beilstein:76678 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: Wikipedia:Digitoxin "Wikipedia" xref: ChEMBL:519508 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06955 "KEGG COMPOUND" xref: KEGG COMPOUND:71-63-6 "CAS Registry Number" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:42219 [Term] id: CHEBI:53773 name: 3'''-O-acetyldigitoxin def: "A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end." [] synonym: "3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyldigitoxin" RELATED INN [KEGG DRUG:] synonym: "Acetylgitoxin" RELATED [KEGG GLYCAN:] synonym: "Acetyldiginatin" RELATED [KEGG GLYCAN:] synonym: "Digitoxin 3'''-acetate" RELATED [ChemIDplus:] synonym: "acetyldigitoxinum" RELATED INN [ChemIDplus:] synonym: "alpha-Monoacetyldigitoxin" RELATED [ChemIDplus:] synonym: "acetildigitoxina" RELATED INN [ChemIDplus:] synonym: "Acetylgitaloxin" RELATED [KEGG GLYCAN:] synonym: "Desglucolanatoside A" RELATED [ChemIDplus:] synonym: "Acetyl-digitoxin-alpha" RELATED [ChemIDplus:] synonym: "alpha-Acetyldigitoxin" RELATED [ChemIDplus:] synonym: "C43H66O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMZBILYSWLILX-UMDUKNJSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D06881 "KEGG DRUG" xref: DrugBank:DB00511 "DrugBank" xref: Patent:US2776963 "Patent" xref: KEGG DRUG:1111-39-3 "CAS Registry Number" xref: Beilstein:77291 "Beilstein Registry Number" xref: KEGG GLYCAN:G02557 "KEGG GLYCAN" xref: ChemIDplus:1111-39-3 "CAS Registry Number" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:28544 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:38147 [Term] id: CHEBI:7522 name: neriifolin def: "A cardenolide glycoside that has formula C30H46O8." [] synonym: "Digitoxigenin 3-(alpha-L-thevetoside)" RELATED [KEGG COMPOUND:] synonym: "3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Neriifolin" EXACT [KEGG COMPOUND:] synonym: "C30H46O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:100752 "Beilstein Registry Number" xref: KEGG COMPOUND:466-07-9 "CAS Registry Number" xref: ChemIDplus:466-07-9 "CAS Registry Number" xref: ChEMBL:605366 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08876 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:42219 relationship: has_role CHEBI:38147 [Term] id: CHEBI:27511 name: thevetin B alt_id: CHEBI:3554 alt_id: CHEBI:23076 def: "A gentiobiosylthevetoside that has formula C42H66O18." [] synonym: "3beta-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thevetin B" EXACT [KEGG COMPOUND:] synonym: "C42H66O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZVMBXDQUQRICT-RCGIHWJFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C08856 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42219 is_a: CHEBI:24216 [Term] id: CHEBI:28431 name: digitogenin alt_id: CHEBI:4547 alt_id: CHEBI:23726 def: "A 15beta-hydroxy steroid that has formula C27H44O5." [] synonym: "(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitogenin" EXACT [KEGG COMPOUND:] synonym: "C27H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COVOPPXLDJVUSC-JPYPKGSXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:94573 "Beilstein Registry Number" xref: KEGG COMPOUND:511-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C08896 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35539 is_a: CHEBI:36858 is_a: CHEBI:36836 is_a: CHEBI:38090 [Term] id: CHEBI:27729 name: digitonin alt_id: CHEBI:23727 alt_id: CHEBI:4548 def: "A spirostanyl glycoside that has formula C56H92O29." [] synonym: "Digitin" RELATED [ChemIDplus:] synonym: "(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitonin" EXACT [KEGG COMPOUND:] synonym: "C56H92O29" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVYVLBIGDKGWPX-XJVHMSFUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11024-24-1 "CAS Registry Number" xref: Beilstein:78654 "Beilstein Registry Number" xref: ChEMBL:565359 "ChEMBL COMPOUND" xref: KEGG COMPOUND:11024-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C00765 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28431 is_a: CHEBI:38091 [Term] id: CHEBI:38095 name: diginatigenin def: "A 12beta-hydroxy steroid that has formula C23H34O6." [] synonym: "3beta,12beta,14,16beta-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DICIZKAHXOVVHI-BOYBCVSISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1666888 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36847 is_a: CHEBI:36862 is_a: CHEBI:17354 [Term] id: CHEBI:27614 name: diginatin alt_id: CHEBI:4545 alt_id: CHEBI:23724 def: "A cardenolide glycoside that has formula C41H64O15." [] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diginatin" EXACT [KEGG COMPOUND:] synonym: "Diginatigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "C41H64O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AASCKLXRKILUGL-KDVLELMDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C08861 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38095 [Term] id: CHEBI:38105 name: gitoxigenin def: "A 16beta-hydroxy steroid that has formula C23H34O5." [] synonym: "3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "16beta-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVAMXWLZJKTXFW-VQMOFDJESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:545-26-6 "CAS Registry Number" xref: ChEMBL:565358 "ChEMBL COMPOUND" xref: Beilstein:96483 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:17354 [Term] id: CHEBI:28143 name: digitalin alt_id: CHEBI:4546 alt_id: CHEBI:23725 def: "A cardenolide glycoside that has formula C36H56O14." [] synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucostrospeside" RELATED [ChemIDplus:] synonym: "Digitalin" EXACT [KEGG COMPOUND:] synonym: "Gitoxigenin 3-O-glucosyldigitaloside" RELATED [KEGG COMPOUND:] synonym: "C36H56O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNOLMVLQUPVMU-YMMLYESFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:752-61-4 "CAS Registry Number" xref: ChEMBL:565357 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08862 "KEGG COMPOUND" xref: KEGG COMPOUND:752-61-4 "CAS Registry Number" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38105 [Term] id: CHEBI:28503 name: gitoxin alt_id: CHEBI:24251 alt_id: CHEBI:5365 def: "A cardenolide glycoside that has formula C41H64O14." [] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Gitoxigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "Gitoxin" EXACT [KEGG COMPOUND:] synonym: "C41H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKRDZKPBAOKJBT-CNPIRKNPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:282419 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08866 "KEGG COMPOUND" xref: KEGG COMPOUND:4562-36-1 "CAS Registry Number" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38105 [Term] id: CHEBI:63504 name: gitoxigenin 3-acetate def: "A steroid ester that is the 3-acetyl derivative of gitoxigenin." [] synonym: "3beta-acetoxy-14,16beta-dihydroxy-5beta,14beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "(3beta,5beta,16beta)-3-acetoxy-14,16-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Monoacetylgitoxigenin" RELATED [ChemIDplus:] synonym: "3-acetylgitoxigenin" RELATED [ChEBI:] synonym: "gitoxigenin 3beta-acetate" RELATED [ChEBI:] synonym: "3-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 3-acetate" RELATED [ChemIDplus:] synonym: "C25H36O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBVUJOOHHPQIOV-YOVVEKLRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:61015 "Reaxys Registry Number" xref: ChemIDplus:1059-21-8 "CAS Registry Number" xref: ChemIDplus:61015 "Beilstein Registry Number" xref: CiteXplore:7739045 "PubMed citation" is_a: CHEBI:36862 is_a: CHEBI:17354 is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:38105 [Term] id: CHEBI:63508 name: oleandrigenin def: "A steroid ester that is the 16-acetyl derivative of gitoxigenin." [] synonym: "(3beta,5beta,16beta)-16-acetoxy-3,14-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "16beta-acetoxy-3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "Gitoxigenin 16-acetate" RELATED [ChEBI:] synonym: "16-Acetylgitoxigenin" RELATED [ChEBI:] synonym: "Oleandrisenin" RELATED [ChEBI:] synonym: "16-O-acetylgitoxigenin" RELATED [ChEBI:] synonym: "3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate" RELATED [ChEBI:] synonym: "C25H36O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWCNCUVTGOMGKG-YOVVEKLRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:482853 "ChEMBL COMPOUND" xref: Reaxys:98733 "Reaxys Registry Number" xref: CiteXplore:9263390 "PubMed citation" xref: CiteXplore:12416031 "PubMed citation" xref: CiteXplore:7739045 "PubMed citation" xref: CiteXplore:19274509 "PubMed citation" xref: CiteXplore:12054363 "PubMed citation" xref: CiteXplore:8855150 "PubMed citation" xref: ChemIDplus:465-15-6 "CAS Registry Number" xref: CiteXplore:10952541 "PubMed citation" is_a: CHEBI:36862 is_a: CHEBI:36836 relationship: has_functional_parent CHEBI:38105 is_a: CHEBI:47880 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:63510 [Term] id: CHEBI:38148 name: cannogenin def: "A 19-oxo steroid that has formula C23H32O5." [] synonym: "3beta,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H32O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTNUSUPTSNMNJ-NNNAONFXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1299269 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:38149 [Term] id: CHEBI:28841 name: thevetin A alt_id: CHEBI:22999 alt_id: CHEBI:9525 def: "A gentiobiosylthevetoside that has formula C42H64O19." [] synonym: "3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thevetin A" EXACT [KEGG COMPOUND:] synonym: "Cannogenin 3-O-gentiobiosylthevetoside" RELATED [KEGG COMPOUND:] synonym: "C42H64O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPNLWBRKPZXVGD-QMFRUYISSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:37933-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C08882 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38148 is_a: CHEBI:24216 [Term] id: CHEBI:38178 name: strophanthidin def: "A 19-oxo steroid that has formula C23H32O6." [] synonym: "Corchorin" RELATED [ChemIDplus:] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Corchoside A aglycon" RELATED [ChemIDplus:] synonym: "Strophanthidine" RELATED [ChemIDplus:] synonym: "5beta-Hydroxy-19-oxodigitoxigenin" RELATED [ChemIDplus:] synonym: "Corchsularin" RELATED [ChemIDplus:] synonym: "Corchorgenin" RELATED [ChemIDplus:] synonym: "Erysimupicrone" RELATED [ChemIDplus:] synonym: "Convallatoxigenin" RELATED [ChemIDplus:] synonym: "Strophanthidin K" RELATED [ChemIDplus:] synonym: "C23H32O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODJLBQGVINUMMR-HZXDTFASSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:282909 "ChEMBL COMPOUND" xref: ChemIDplus:66-28-4 "CAS Registry Number" xref: Beilstein:97859 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:38195 is_a: CHEBI:38149 [Term] id: CHEBI:27663 name: convallatoxin alt_id: CHEBI:3866 alt_id: CHEBI:23374 def: "An alpha-L-rhamnoside that has formula C29H42O10." [] synonym: "Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] synonym: "Corglycone" RELATED [ChemIDplus:] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Convallotoxin" RELATED [ChemIDplus:] synonym: "Convallatoxin" EXACT [KEGG COMPOUND:] synonym: "Strophanthidin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HULMNSIAKWANQO-JQKSAQOKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:508-75-8 "CAS Registry Number" xref: Beilstein:101532 "Beilstein Registry Number" xref: ChEMBL:521386 "ChEMBL COMPOUND" xref: KEGG COMPOUND:508-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C08858 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38178 relationship: has_role CHEBI:35620 [Term] id: CHEBI:63514 name: erysimoside def: "A cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3." [] synonym: "(3beta,5beta)-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide" RELATED [IUPAC:] synonym: "Erizimoside" RELATED [ChemIDplus:] synonym: "Neoglucoerysimoside" RELATED [ChemIDplus:] synonym: "(3beta,5beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "strophanthidin digilanobioside" RELATED [ChEBI:] synonym: "C35H52O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQBVSIZPUWODNU-VRQSBXMXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:79099 "Reaxys Registry Number" xref: CiteXplore:1218612 "PubMed citation" xref: CiteXplore:7739045 "PubMed citation" xref: ChemIDplus:7082-34-0 "CAS Registry Number" xref: CiteXplore:14264100 "PubMed citation" is_a: CHEBI:36862 is_a: CHEBI:38149 is_a: CHEBI:38195 relationship: has_functional_parent CHEBI:38178 is_a: CHEBI:38092 is_a: CHEBI:60583 [Term] id: CHEBI:38243 name: bipindogenin def: "A 5beta-hydroxy steroid that has formula C23H34O6." [] synonym: "3beta,5,11alpha,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHMGMLUGGZMHCB-YOZMPFPMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56536 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:19129 is_a: CHEBI:36862 [Term] id: CHEBI:27799 name: lokundjoside alt_id: CHEBI:25070 alt_id: CHEBI:6515 def: "An alpha-L-rhamnoside that has formula C29H44O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cuspidoside" RELATED [ChemIDplus:] synonym: "Locundioside" RELATED [ChemIDplus:] synonym: "Bipindogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Lokundjoside" EXACT [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRORFDCUNLGVJF-WGLBOFLQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6869-51-8 "CAS Registry Number" xref: Beilstein:101282 "Beilstein Registry Number" xref: KEGG COMPOUND:6869-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C08874 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38243 [Term] id: CHEBI:38248 name: scillarenin def: "A 14beta-hydroxy steroid that has formula C24H32O4." [] synonym: "beta-Scillarenin" RELATED [ChemIDplus:] synonym: "Cardiogenin" RELATED [ChemIDplus:] synonym: "3beta,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Scillarenin A" RELATED [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVUOVMIMOCJILI-KFZANIOBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:465-22-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:22934 is_a: CHEBI:36836 is_a: CHEBI:36862 [Term] id: CHEBI:27831 name: scillaren A alt_id: CHEBI:26608 alt_id: CHEBI:9051 def: "A O-glycosylglycoside that has formula C36H52O13." [] synonym: "Glucoproscillaridin A" RELATED [ChEBI:] synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide" RELATED [ChEBI:] synonym: "Transvaalin" RELATED [ChemIDplus:] synonym: "Scillaren A" EXACT [KEGG COMPOUND:] synonym: "Scillarenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "C36H52O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXJOCELNFPGKIV-ARHXXGKOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:124-99-2 "CAS Registry Number" xref: ChEMBL:1178536 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08879 "KEGG COMPOUND" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:38248 [Term] id: CHEBI:38344 name: hellebrigenin def: "A 19-oxo steroid that has formula C24H32O6." [] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Gellebrigenin" RELATED [ChemIDplus:] synonym: "Bufotalidin" RELATED [ChemIDplus:] synonym: "C24H32O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVKPTWJPKVSGJB-IPTZTYHUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56259 "Beilstein Registry Number" xref: ChemIDplus:465-90-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:20661 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:36862 is_a: CHEBI:38149 [Term] id: CHEBI:28271 name: hellebrin alt_id: CHEBI:5645 alt_id: CHEBI:24478 def: "A rhamnoside that has formula C36H52O15." [] synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hellebrin" EXACT [KEGG COMPOUND:] synonym: "Hellebrigenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "C36H52O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSLTSSPIJWEJN-UVOXVOIDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13289-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C08868 "KEGG COMPOUND" xref: KEGG COMPOUND:13289-18-4 "CAS Registry Number" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:38344 is_a: CHEBI:26547 [Term] id: CHEBI:38405 name: antiogenin def: "A 12beta-hydroxy steroid that has formula C23H34O6." [] synonym: "3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULRMPWVHLRZNOY-CFVFHYIWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1692913 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:36847 is_a: CHEBI:36862 [Term] id: CHEBI:28373 name: antioside alt_id: CHEBI:2763 alt_id: CHEBI:22585 def: "An alpha-L-rhamnoside that has formula C29H44O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Antiogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Antioside" EXACT [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRDSLDHRGHMDAC-KDCJLTIJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:71168 "Beilstein Registry Number" xref: KEGG COMPOUND:C08848 "KEGG COMPOUND" xref: KEGG COMPOUND:3981-16-6 "CAS Registry Number" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38405 [Term] id: CHEBI:46615 name: adonitoxigenin def: "A 16beta-hydroxy steroid that has formula C23H32O6." [] synonym: "3beta,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glaucorigenin" RELATED [ChemIDplus:] synonym: "C23H32O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMQSXGFUSQSPIM-IMLMFIFQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:56480 "Beilstein Registry Number" xref: ChemIDplus:468-17-7 "CAS Registry Number" is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:17354 is_a: CHEBI:38149 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:28930 name: adonitoxin alt_id: CHEBI:22269 alt_id: CHEBI:2491 def: "An alpha-L-rhamnoside that has formula C29H42O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Adonitoxin" EXACT [KEGG COMPOUND:] synonym: "Adonitoxigenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARANEVHRNOGYRH-BBNLJEPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17651-61-5 "CAS Registry Number" xref: KEGG COMPOUND:17651-61-5 "CAS Registry Number" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:46615 [Term] id: CHEBI:49305 name: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol def: "An oxysterol that has formula C27H46O2." [] synonym: "Cholesterol-5alpha,6alpha-epoxide" RELATED [KEGG COMPOUND:] synonym: "5,6alpha epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "Cholesterol alpha-oxide" RELATED [ChemIDplus:] synonym: "5-alpha,6-alpha-Epoxycholestanol" RELATED [ChemIDplus:] synonym: "5,6alpha-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6alpha-Epoxy-5alpha-cholestan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Cholesterol-alpha-epoxide" RELATED [ChemIDplus:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-ZEQHCUNVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15992 "KEGG COMPOUND" xref: ChemIDplus:1250-95-9 "CAS Registry Number" xref: LIPID MAPS:LMST01010011 "LIPID MAPS instance" xref: ChEMBL:601263 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1250-95-9 "CAS Registry Number" xref: Beilstein:89511 "Beilstein Registry Number" is_a: CHEBI:32955 is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:53030 [Term] id: CHEBI:18378 name: 4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12050 alt_id: CHEBI:6534 def: "A 3beta-hydroxy steroid that has formula C28H48O." [] synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Methostenol" RELATED [ChemIDplus:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Lophenol" RELATED [KEGG COMPOUND:] synonym: "4-Methylcholest-7-en-3-ol" RELATED [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMYZQUNLYGJIHI-SPONXPENSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010094 "LIPID MAPS instance" xref: KEGG COMPOUND:C08825 "KEGG COMPOUND" xref: KEGG COMPOUND:481-25-4 "CAS Registry Number" is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35865 [Term] id: CHEBI:16229 name: 3beta-hydroxy-5beta-pregnan-20-one alt_id: CHEBI:1721 alt_id: CHEBI:11910 def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." [] synonym: "(3beta,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5beta-tetrahydroprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "epipregnanolone" RELATED [NIST Chemistry WebBook:] synonym: "3beta-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-GRWISUQFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3035289 "Beilstein Registry Number" xref: ChemIDplus:128-21-2 "CAS Registry Number" xref: NIST Chemistry WebBook:128-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C11825 "KEGG COMPOUND" is_a: CHEBI:50171 is_a: CHEBI:36836 [Term] id: CHEBI:472805 name: ouabain alt_id: CHEBI:7805 alt_id: CHEBI:44461 def: "A multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+(/K)+)-ATPase (sodium pump)." [] synonym: "Ouabagenin-L-rhamnosid" RELATED [ChemIDplus:] synonym: "Ouabain" EXACT [KEGG COMPOUND:] synonym: "Strodival" RELATED BRAND_NAME [ChemIDplus:] synonym: "G-Strophanthin" RELATED [KEGG COMPOUND:] synonym: "Ouabagenin L-Rhamnoside" RELATED [DrugBank:] synonym: "Oubain" RELATED [ChemIDplus:] synonym: "Ouabaine" RELATED [ChemIDplus:] synonym: "Ouabain anhydrous" RELATED [ChemIDplus:] synonym: "C29H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:630-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01443 "KEGG COMPOUND" xref: KEGG COMPOUND:630-60-4 "CAS Registry Number" xref: DrugBank:DB01092 "DrugBank" xref: KEGG DRUG:D00112 "KEGG DRUG" xref: Beilstein:101712 "Beilstein Registry Number" is_a: CHEBI:38092 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:50184 relationship: has_role CHEBI:38070 is_a: CHEBI:26764 is_a: CHEBI:27848 is_a: CHEBI:36862 is_a: CHEBI:38195 is_a: CHEBI:36836 is_a: CHEBI:35343 is_a: CHEBI:19129 [Term] id: CHEBI:15576 name: (24R)-24-methylcycloart-25-en-3beta-ol alt_id: CHEBI:176 alt_id: CHEBI:10852 def: "A 3beta-hydroxy steroid that has formula C31H52O." [] synonym: "(24R)-24-methyl-9beta,19-cyclolanost-25-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,9beta,24R)-24-methyl-9,19-cyclolanost-25-en-3-ol" RELATED [ChEBI:] synonym: "(24R)-24-methylcycloart-25-en-3beta-ol" EXACT [ChEBI:] synonym: "(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "C31H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHACUTUTOCSJE-CUIMAKJMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5484003 "Beilstein Registry Number" xref: KEGG COMPOUND:C11513 "KEGG COMPOUND" is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:33203 name: (Z)-24-ethylidenelophenol alt_id: CHEBI:1304 alt_id: CHEBI:11081 def: "A 3beta-hydroxy steroid that has formula C30H50O." [] synonym: "(3beta,5alpha)-4-methylstigmasta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "(24Z)-4alpha-methyl-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPZCCMIISIBREI-JXMPMKKESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01040144 "LIPID MAPS instance" xref: Beilstein:3222151 "Beilstein Registry Number" xref: ChemIDplus:11040-28-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:36836 [Term] id: CHEBI:29107 name: 24-methylidenelophenol alt_id: CHEBI:1305 alt_id: CHEBI:11664 def: "A 3beta-hydroxy steroid that has formula C29H48O." [] synonym: "4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "24-Methylene lophenol" RELATED [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSMKYRDCCSNYFM-AAGDOFLISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3655840 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030100 "LIPID MAPS instance" xref: KEGG COMPOUND:C11522 "KEGG COMPOUND" is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:26773 [Term] id: CHEBI:50785 name: ethynodiol def: "A 17beta-hydroxy steroid that has formula C20H28O2." [] synonym: "(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol" RELATED [ChemIDplus:] synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "etynodiol" RELATED INN [ChEBI:] synonym: "Ethinodiol" RELATED [ChemIDplus:] synonym: "etynodiol" RELATED INN [ChemIDplus:] synonym: "etinodiol" RELATED INN [ChemIDplus:] synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol" RELATED [ChemIDplus:] synonym: "Aethynodiolum" RELATED [ChemIDplus:] synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "etynodiolum" RELATED INN [ChemIDplus:] synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYILPERKVHXLNF-QMNUTNMBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07939 "KEGG DRUG" xref: ChemIDplus:1231-93-2 "CAS Registry Number" xref: Patent:US3176013 "Patent" xref: Patent:US2843609 "Patent" xref: ChEMBL:775357 "ChEMBL COMPOUND" xref: Beilstein:1997765 "Beilstein Registry Number" is_a: CHEBI:35343 is_a: CHEBI:36836 relationship: has_role CHEBI:59826 [Term] id: CHEBI:31580 name: ethynodiol diacetate def: "A steroid ester that has formula C24H32O4." [] synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate" RELATED [ChemIDplus:] synonym: "19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate" RELATED [ChemIDplus:] synonym: "17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate" RELATED [ChemIDplus:] synonym: "3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate" RELATED [ChemIDplus:] synonym: "3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne" RELATED [ChemIDplus:] synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethynodiol diacetate" EXACT [KEGG COMPOUND:] synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate" RELATED [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00823 "DrugBank" xref: LIPID MAPS:LMST02030124 "LIPID MAPS instance" xref: ChemIDplus:297-76-7 "CAS Registry Number" xref: Wikipedia:Ethynodiol_Diacetate "Wikipedia" xref: KEGG DRUG:D01294 "KEGG DRUG" xref: ChEMBL:774575 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12724 "KEGG COMPOUND" xref: Beilstein:3040143 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:50785 relationship: has_role CHEBI:50739 relationship: has_role CHEBI:49323 is_a: CHEBI:47880 [Term] id: CHEBI:2710 name: androst-5-ene-3beta,17beta-diol def: "An androst-5-ene-based steroid with hydroxy substituents at the 3beta- and 17beta-positions." [] synonym: "3beta,17beta-Dihydroxy-5-androstene" RELATED [KEGG COMPOUND:] synonym: "(3beta,17beta)-androst-5-ene-3,17-diol" RELATED [ChemIDplus:] synonym: "androst-5-enediol" RELATED [ChemIDplus:] synonym: "hermaphrodiol" RELATED [ChemIDplus:] synonym: "3beta,17beta-Dihydroxyandrost-5-ene" RELATED [KEGG COMPOUND:] synonym: "Androstenediol" RELATED [KEGG COMPOUND:] synonym: "androst-5-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androst-5-ene-3beta,17beta-diol" EXACT [KEGG COMPOUND:] synonym: "C19H30O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QADHLRWLCPCEKT-LOVVWNRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:521-17-5 "CAS Registry Number" xref: LIPID MAPS:LMST02020005 "LIPID MAPS instance" xref: ChEMBL:142644 "ChEMBL COMPOUND" xref: ChemIDplus:521-17-5 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:C04295 "KEGG COMPOUND" is_a: CHEBI:50113 is_a: CHEBI:36836 is_a: CHEBI:35343 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:517248 name: bufalin def: "A bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions." [] synonym: "3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide" RELATED [LIPID MAPS:] synonym: "3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide" RELATED [ChemIDplus:] synonym: "3,14-Dihydroxy-bufa-20,22-dienolide" RELATED [ChemIDplus:] synonym: "(3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEEBRPGZBVVINN-BMPKRDENSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:465-21-4 "CAS Registry Number" xref: ChEBI:LMST01130001 "LIPID MAPS instance" xref: Beilstein:96550 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:465-21-4 "CAS Registry Number" xref: KEGG COMPOUND:C16922 "KEGG COMPOUND" is_a: CHEBI:36836 is_a: CHEBI:36862 relationship: has_functional_parent CHEBI:22934 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38147 [Term] id: CHEBI:282234 name: dihydrodigitoxin def: "The 20,22-dihydro derivative of digitoxin." [] synonym: "(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "20,22-Dihydrodigitoxin" RELATED [ChemIDplus:] synonym: "C41H66O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWCGMGNIMDOEGK-XWQQVMAMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3786-76-3 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:59029 is_a: CHEBI:36862 is_a: CHEBI:36836 [Term] id: CHEBI:541975 name: epiandrosterone alt_id: CHEBI:4802 def: "A 3beta-hydroxy-17-oxo steroid hormone with weak androgenic activity." [] synonym: "3beta-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-Androsterone" RELATED [ChemIDplus:] synonym: "3-Epiandrosterone" RELATED [ChemIDplus:] synonym: "d-Epiandrosterone" RELATED [ChemIDplus:] synonym: "Isoandrosterone" RELATED [ChemIDplus:] synonym: "3beta-Hydroxyetioallocholan-17-one" RELATED [ChemIDplus:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGXBDMJGAMFCBF-LUJOEAJASA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMST02020023 "LIPID MAPS instance" xref: ChEMBL:18307294 "PubMed citation" xref: ChemIDplus:481-29-8 "CAS Registry Number" xref: KEGG COMPOUND:C07635 "KEGG COMPOUND" xref: KEGG COMPOUND:481-29-8 "CAS Registry Number" is_a: CHEBI:19168 relationship: has_functional_parent CHEBI:28859 is_a: CHEBI:36836 is_a: CHEBI:50113 [Term] id: CHEBI:61828 name: 5alpha-cholest-8(14)-en-3beta,15beta-diol def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position." [] synonym: "(3beta,5alpha,15beta)-cholest-8(14)-ene-3,15-diol" RELATED [IUPAC:] synonym: "5alpha-cholest-8(14)-en-3beta,15beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,15beta-dihydroxy-5alpha-cholest-8(14)-ene" RELATED [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C4[C@H](O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKIKOXDIBFWEEX-JLKOBJEXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9235821 "Reaxys Registry Number" xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:36836 is_a: CHEBI:38090 [Term] id: CHEBI:61829 name: 3beta-hydroxy-5alpha-cholest-8(14)-en-15-one def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position." [] synonym: "3beta-hydroxy-5alpha-cholest-8(14)-en-15-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha)-3-hydroxycholest-8(14)-en-15-one" RELATED [IUPAC:] synonym: "colestolona" RELATED INN [ChemIDplus:] synonym: "colestolone" RELATED INN [ChemIDplus:] synonym: "5alpha-cholest-8(14)-en-3-beta-ol-15-one" RELATED [ChEBI:] synonym: "15-oxo-5alpha-cholest-8(14)-en-3beta-ol" RELATED [ChEBI:] synonym: "15-ketocholestene" RELATED [LIPID MAPS:] synonym: "colestolonum" RELATED INN [ChemIDplus:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C4C(=O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LINVVMHRTUSXHL-GGVPDPBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1542104 "PubMed citation" xref: CiteXplore:8033288 "PubMed citation" xref: LIPID MAPS:LMST01010269 "LIPID MAPS instance" xref: ChemIDplus:50673-97-7 "CAS Registry Number" xref: CiteXplore:9779586 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: Reaxys:3219975 "Reaxys Registry Number" is_a: CHEBI:36836 is_a: CHEBI:61834 [Term] id: CHEBI:61835 name: 3beta-hydroxy-5alpha-cholestan-15-one def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position." [] synonym: "(3beta,55alpha)-3-hydroxycholestan-15-one" RELATED [IUPAC:] synonym: "15-ketocholestane" RELATED [LIPID MAPS:] synonym: "3beta-hydroxy-5alpha,14alpha-cholestan-15-one" RELATED [ChEBI:] synonym: "5alpha-cholestan-3-beta-ol-15-one" RELATED [ChEBI:] synonym: "3beta-hydroxy-5alpha-cholestan-15-one" EXACT IUPAC_NAME [IUPAC:] synonym: "15-oxo-5alpha-cholestan-3beta-ol" RELATED [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC(=O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-23,25,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHOGPBCKBGSAIM-HBOTYGMJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010270 "LIPID MAPS instance" xref: Reaxys:3161230 "Reaxys Registry Number" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:7820900 "PubMed citation" is_a: CHEBI:61834 is_a: CHEBI:36836 [Term] id: CHEBI:61839 name: 5alpha-cholestan-3beta,15beta-diol def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position." [] synonym: "5alpha-cholestan-3beta,15beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha,15beta)-cholestane-3,15-diol" RELATED [IUPAC:] synonym: "C27H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(C[C@@H](O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSKYNEGIINKEKI-PRKDSDQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16341241 "PubMed citation" is_a: CHEBI:36836 is_a: CHEBI:38090 [Term] id: CHEBI:62457 name: (17Z)-protosta-17(20),24-dien-3beta-ol alt_id: CHEBI:64430 def: "A 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20)." [] synonym: "(17Z)-ent-10alpha-dammara-17,24-dien-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "protosta-17(20)Z,24-dien-3beta-ol" RELATED [ChEBI:] synonym: "protostadienol" RELATED [ChEBI:] synonym: "(3beta,8alpha,9beta,13alpha,14beta,17Z)-dammara-17,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(17Z)-protosta-17(20),24-dien-3beta-ol" EXACT [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\\C2=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKYVHRSYUPJCLG-PTZNGALWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19415934 "PubMed citation" xref: CiteXplore:19951700 "PubMed citation" xref: Reaxys:2545048 "Reaxys Registry Number" xref: CiteXplore:19216560 "PubMed citation" is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:36483 relationship: has_role CHEBI:26619 is_a: CHEBI:26893 [Term] id: CHEBI:9629 name: tomatidine def: "A 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group." [] synonym: "Tomatidine" EXACT [KEGG COMPOUND:] synonym: "5alpha-tomatidan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(22S,25S)-5alpha-spirosolan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tomatidin" RELATED [ChemIDplus:] synonym: "C27H45NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNPYHXGMWJBLV-VXPJTDKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10826 "KEGG COMPOUND" xref: CiteXplore:5704163 "PubMed citation" xref: NIST Chemistry WebBook:77-59-8 "CAS Registry Number" xref: ChemIDplus:77-59-8 "CAS Registry Number" xref: KEGG COMPOUND:77-59-8 "CAS Registry Number" xref: CiteXplore:21357296 "PubMed citation" xref: CiteXplore:18544347 "PubMed citation" xref: CiteXplore:6056488 "PubMed citation" xref: Beilstein:91747 "Beilstein Registry Number" xref: Reaxys:91747 "Reaxys Registry Number" xref: Patent:US2770618 "Patent" relationship: has_parent_hydride CHEBI:36196 is_a: CHEBI:35624 is_a: CHEBI:37948 is_a: CHEBI:36836 [Term] id: CHEBI:9630 name: tomatine def: "A spirostanyl glycoside that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose." [] synonym: "alpha-tomatine" RELATED [ChemIDplus:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "Tomatine" EXACT [KEGG COMPOUND:] synonym: "lycopersicin" RELATED [ChemIDplus:] synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "A''-Tomatidine" RELATED [ChemIDplus:] synonym: "C50H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REJLGAUYTKNVJM-SGXCCWNXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:78250 "Reaxys Registry Number" xref: CiteXplore:20300588 "PubMed citation" xref: CiteXplore:21541327 "PubMed citation" xref: Beilstein:78250 "Beilstein Registry Number" xref: CiteXplore:19514731 "PubMed citation" xref: KEGG COMPOUND:C10827 "KEGG COMPOUND" xref: ChemIDplus:17406-45-0 "CAS Registry Number" xref: CiteXplore:21264526 "PubMed citation" xref: ChEMBL:623058 "ChEMBL COMPOUND" xref: KEGG COMPOUND:17406-45-0 "CAS Registry Number" xref: CiteXplore:17585910 "PubMed citation" xref: LIPID MAPS:LMST01150015 "LIPID MAPS instance" xref: CiteXplore:19457446 "PubMed citation" relationship: has_functional_parent CHEBI:9629 is_a: CHEBI:38091 is_a: CHEBI:26767 relationship: has_role CHEBI:50847 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:38231 [Term] id: CHEBI:63468 name: tirucalla-7,24-dien-3beta-ol def: "A 3beta-hydroxy steroid that is lanosterol which has alpha rather than beta configuration at C-17 and in which the double bond between positions 8 and 9 has migrated to between positions 7 and 8." [] synonym: "tirucalladienol" RELATED [UniProt:] synonym: "tirucalladienol" RELATED [ChEBI:] synonym: "(3beta,13alpha,14beta,17alpha,20S)-lanosta-7,24-dien-3-ol" RELATED [IUPAC:] synonym: "Delta(7)-tirucallol" RELATED [ChEBI:] synonym: "(13alpha,14beta,17alpha,20S)-lanosta-7,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-tirucalla-7,24-dien-3beta-ol" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DICCPNLDOZNSML-CEEMYSEHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19445469 "PubMed citation" xref: Reaxys:2340080 "Reaxys Registry Number" xref: ChEMBL:1279487 "ChEMBL COMPOUND" is_a: CHEBI:36836 [Term] id: CHEBI:27727 name: androstane-3,17-diol alt_id: CHEBI:22544 alt_id: CHEBI:2713 def: "A 17-hydroxy steroid that has formula C19H32O2." [] synonym: "androstane-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androstanediol" RELATED [KEGG COMPOUND:] synonym: "Androstane-3,17-diol" EXACT [KEGG COMPOUND:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-CAHXEBCQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9220448 "Beilstein Registry Number" xref: ChemIDplus:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07632 "KEGG COMPOUND" is_a: CHEBI:36838 is_a: CHEBI:36834 is_a: CHEBI:50402 [Term] id: CHEBI:23965 name: estradiol def: "A 17-hydroxy steroid that has formula C18H24O2." [] synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "oestradiol" RELATED [ChEBI:] synonym: "C18H24O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-WKUFJEKOSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:36834 is_a: CHEBI:36838 is_a: CHEBI:50114 [Term] id: CHEBI:17160 name: 17alpha-estradiol alt_id: CHEBI:14217 alt_id: CHEBI:4862 alt_id: CHEBI:23961 def: "An estradiol that has formula C18H24O2." [] synonym: "estra-1,3,5(10)-triene-3,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-estradiol" RELATED [ChemIDplus:] synonym: "17alpha-Estradiol" EXACT [KEGG COMPOUND:] synonym: "Estradiol-17alpha" RELATED [KEGG COMPOUND:] synonym: "estra-1,3,5(10)trien-3,17alpha-diol" RELATED [ChEBI:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57-91-0 "CAS Registry Number" xref: LIPID MAPS:LMST02010029 "LIPID MAPS instance" xref: ChemIDplus:57-91-0 "CAS Registry Number" xref: ChemIDplus:2698044 "Beilstein Registry Number" xref: ChEMBL:149018 "ChEMBL COMPOUND" xref: Gmelin:2190991 "Gmelin Registry Number" xref: KEGG COMPOUND:57-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C02537 "KEGG COMPOUND" is_a: CHEBI:35342 is_a: CHEBI:23965 [Term] id: CHEBI:16469 name: 17beta-estradiol alt_id: CHEBI:14219 alt_id: CHEBI:23963 alt_id: CHEBI:42475 alt_id: CHEBI:4864 def: "The 17beta-isomer of estradiol." [] synonym: "17beta-oestradiol" RELATED [NIST Chemistry WebBook:] synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" RELATED [ChemIDplus:] synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta oestradiol" RELATED [ChEBI:] synonym: "cis-estradiol" RELATED [NIST Chemistry WebBook:] synonym: "17beta-estradiol" EXACT [NIST Chemistry WebBook:] synonym: "ESTRADIOL" RELATED [PDBeChem:] synonym: "Estradiol" RELATED [KEGG COMPOUND:] synonym: "Estradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "beta-Estradiol" RELATED [KEGG COMPOUND:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1914275 "Beilstein Registry Number" xref: CiteXplore:3621671 "PubMed citation" xref: NIST Chemistry WebBook:50-28-2 "CAS Registry Number" xref: LIPID MAPS:LMST02010001 "LIPID MAPS instance" xref: CiteXplore:10438974 "PubMed citation" xref: Wikipedia:Estradiol "Wikipedia" xref: Gmelin:290805 "Gmelin Registry Number" xref: ChemIDplus:50-28-2 "CAS Registry Number" xref: ChEMBL:127626 "ChEMBL COMPOUND" xref: PDBeChem:EST "PDBeChem" xref: KEGG COMPOUND:C00951 "KEGG COMPOUND" xref: KEGG COMPOUND:50-28-2 "CAS Registry Number" is_a: CHEBI:35343 is_a: CHEBI:50114 is_a: CHEBI:23965 [Term] id: CHEBI:28744 name: 2-hydroxy-17beta-estradiol alt_id: CHEBI:19637 alt_id: CHEBI:42267 alt_id: CHEBI:1155 def: "A 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2." [] synonym: "(17beta)-estra-1,3,5(10)-triene-2,3,17-triol" RELATED [ChemIDplus:] synonym: "2-OH-estradiol" RELATED [ChemIDplus:] synonym: "estra-1,3,5(10)-triene-2,3,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OH-E2" RELATED [ChemIDplus:] synonym: "2-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "2-OH-Estradiol" RELATED [KEGG COMPOUND:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16404153 "PubMed citation" xref: LIPID MAPS:LMST02010027 "LIPID MAPS instance" xref: CiteXplore:15662657 "PubMed citation" xref: CiteXplore:14872091 "PubMed citation" xref: ChemIDplus:2219367 "Beilstein Registry Number" xref: Reaxys:2219367 "Reaxys Registry Number" xref: ChEMBL:588841 "ChEMBL COMPOUND" xref: CiteXplore:16421288 "PubMed citation" xref: CiteXplore:16788039 "PubMed citation" xref: ChemIDplus:362-05-0 "CAS Registry Number" xref: CiteXplore:14563383 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" xref: KEGG COMPOUND:362-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C05301 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:36857 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:50903 [Term] id: CHEBI:16784 name: 6beta-hydroxy-17beta-estradiol alt_id: CHEBI:20762 alt_id: CHEBI:2242 alt_id: CHEBI:12238 def: "A 6beta-hydroxy steroid that has formula C18H24O3." [] synonym: "estra-1,3,5(10)-triene-3,6beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-hydroxyestradiol-17beta" RELATED [ChEBI:] synonym: "6beta-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZRQURPSRWTLG-UXCAXZQLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:476528 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02010031 "LIPID MAPS instance" xref: KEGG COMPOUND:C03935 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:36851 [Term] id: CHEBI:28955 name: 2-methoxy-17beta-estradiol alt_id: CHEBI:1187 alt_id: CHEBI:19675 alt_id: CHEBI:42274 def: "A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2." [] synonym: "2-Hydroxyestradol 2-methyl ether" RELATED [ChemIDplus:] synonym: "2-methoxyestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Panzem" RELATED [ChemIDplus:] synonym: "2-Methoxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER" RELATED [PDBeChem:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQOQDQWUFQDJMK-SSTWWWIQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:362-07-2 "CAS Registry Number" xref: Reaxys:3147966 "Reaxys Registry Number" xref: LIPID MAPS:LMST02010035 "LIPID MAPS instance" xref: ChEMBL:173421 "ChEMBL COMPOUND" xref: KEGG COMPOUND:362-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C05302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:35343 [Term] id: CHEBI:4903 name: 17alpha-ethynylestradiol def: "A 17-hydroxy steroid that has formula C20H24O2." [] synonym: "Ethinylestradiol" RELATED [KEGG COMPOUND:] synonym: "17alpha-Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "17-ethinyl-3,17-estradiol" RELATED [ChemIDplus:] synonym: "17-ethinylestradiol" RELATED [ChemIDplus:] synonym: "ethinyloestradiol" RELATED [ChemIDplus:] synonym: "Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "17-ethinyl-3,17-oestradiol" RELATED [ChemIDplus:] synonym: "Ethynyl estradiol" RELATED [KEGG COMPOUND:] synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07534 "KEGG COMPOUND" xref: KEGG COMPOUND:57-63-6 "CAS Registry Number" xref: ChEMBL:131241 "ChEMBL COMPOUND" xref: DrugBank:DB00977 "DrugBank" xref: ChemIDplus:2419975 "Beilstein Registry Number" xref: LIPID MAPS:LMST02010036 "LIPID MAPS instance" xref: ChemIDplus:57-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:36838 [Term] id: CHEBI:8716 name: quinestrol def: "A 17-hydroxy steroid that has formula C25H32O2." [] synonym: "Quilea" RELATED BRAND_NAME [DrugBank:] synonym: "quinestrolum" RELATED INN [ChemIDplus:] synonym: "quinestrol" RELATED INN [ChemIDplus:] synonym: "Estradiol-17-beta 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethynylestradiol 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "Quinestrol" EXACT [KEGG COMPOUND:] synonym: "17-alpha-Ethinylestradiol 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "C25H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC3CCCC3)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00576 "KEGG DRUG" xref: KEGG COMPOUND:C07619 "KEGG COMPOUND" xref: Wikipedia:Quinestrol "Wikipedia" xref: ChemIDplus:152-43-2 "CAS Registry Number" xref: DrugBank:DB04575 "DrugBank" xref: Patent:US3231567 "Patent" xref: ChEMBL:775116 "ChEMBL COMPOUND" xref: Beilstein:3038592 "Beilstein Registry Number" xref: Patent:US3159543 "Patent" xref: LIPID MAPS:LMST02010037 "LIPID MAPS instance" xref: KEGG COMPOUND:152-43-2 "CAS Registry Number" is_a: CHEBI:36838 relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:50114 [Term] id: CHEBI:6784 name: mestranol def: "A 17beta-hydroxy steroid that has formula C21H26O2." [] synonym: "3-Methoxy-17alpha-ethynylestradiol" RELATED [NIST Chemistry WebBook:] synonym: "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol" RELATED [ChEBI:] synonym: "Ethynylestradiol 3-methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Mestranol" EXACT [KEGG COMPOUND:] synonym: "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "mestranol" RELATED INN [KEGG DRUG:] synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene" RELATED [NIST Chemistry WebBook:] synonym: "mestranolum" RELATED INN [ChemIDplus:] synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene" RELATED [NIST Chemistry WebBook:] synonym: "17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMSSROKUHAOUJS-MJCUULBUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00575 "KEGG DRUG" xref: DrugBank:DB01357 "DrugBank" xref: ChEMBL:775102 "ChEMBL COMPOUND" xref: KEGG COMPOUND:72-33-3 "CAS Registry Number" xref: Beilstein:2625905 "Beilstein Registry Number" xref: KEGG COMPOUND:C07618 "KEGG COMPOUND" xref: Wikipedia:Mestranol "Wikipedia" xref: ChemIDplus:72-33-3 "CAS Registry Number" xref: Patent:US2666769 "Patent" is_a: CHEBI:35343 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:42319 name: 17beta-estradiol 6-O-(carboxymethyl)oxime def: "A derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position." [] synonym: "Estradiol-6-(O-carboxymethyl)oxime" RELATED [ChemIDplus:] synonym: "{[(3,17beta-dihydroxyestra-1(10),2,4-trien-6-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-6-cmo" RELATED [ChemIDplus:] synonym: "C20H25NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\\C(=N/OCC(O)=O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWARIMYXKAIIGO-FIIMHDCBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35048-47-6 "CAS Registry Number" xref: Beilstein:2339969 "Beilstein Registry Number" xref: CiteXplore:11812141 "PubMed citation" xref: PDB:1JNH "PDB" relationship: has_functional_parent CHEBI:16469 relationship: has_role CHEBI:53000 is_a: CHEBI:36816 [Term] id: CHEBI:62845 name: 4-hydroxy-17beta-estradiol alt_id: CHEBI:34424 def: "A 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4." [] synonym: "4-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "3,4,17beta-estriol" RELATED [HMDB:] synonym: "4-hydroxyestradiol" RELATED [LIPID MAPS:] synonym: "4OHE2" RELATED [HMDB:] synonym: "4-OH-Estradiol" RELATED [KEGG COMPOUND:] synonym: "estra-1,3,5(10)-triene-3,14,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,17beta-trihydroxy-1,3,5[10]-estratriene" RELATED [HMDB:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOZFCKXEVSGWGS-ZHIYBZGJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18379081 "PubMed citation" xref: ChemIDplus:5976-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C14209 "KEGG COMPOUND" xref: CiteXplore:20540524 "PubMed citation" xref: CiteXplore:16112522 "PubMed citation" xref: CiteXplore:12093619 "PubMed citation" xref: CiteXplore:9554872 "PubMed citation" xref: LIPID MAPS:LMST02010028 "LIPID MAPS instance" xref: CiteXplore:17173372 "PubMed citation" xref: CiteXplore:11258977 "PubMed citation" xref: CiteXplore:20708024 "PubMed citation" xref: HMDB:HMDB05896 "HMDB" xref: CiteXplore:10077490 "PubMed citation" xref: CiteXplore:11961123 "PubMed citation" xref: ChEMBL:936373 "ChEMBL COMPOUND" xref: CiteXplore:11812141 "PubMed citation" xref: CiteXplore:12493568 "PubMed citation" xref: Reaxys:2219366 "Reaxys Registry Number" is_a: CHEBI:62846 relationship: has_functional_parent CHEBI:16469 relationship: has_role CHEBI:25212 [Term] id: CHEBI:62847 name: 6alpha-hydroxy-17beta-estradiol def: "A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 6alpha-hydroxy substituent." [] synonym: "estra-1,3,5(10)-triene-3,6alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-hydroxyestradiol" RELATED [ChEBI:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@H](O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZRQURPSRWTLG-WOVZSMEKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:956189 "ChEMBL COMPOUND" xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:36850 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:62848 name: 11beta-hydroxy-17beta-estradiol def: "A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 11beta-hydroxy substituent." [] synonym: "estra-1,3,5(10)-triene-3,11beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "oestra-1,3,5(10)-triene-3,11beta,17beta-triol" RELATED [ChEBI:] synonym: "11beta-hydroxyestradiol" RELATED [ChEBI:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGPOPFXCSGWCLM-FRMKIJSPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1150449 "ChEMBL COMPOUND" xref: Reaxys:5444-22-4 "CAS Registry Number" xref: Reaxys:3210438 "Reaxys Registry Number" xref: CiteXplore:9357533 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:35346 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:27974 name: estriol alt_id: CHEBI:4869 alt_id: CHEBI:42467 alt_id: CHEBI:23969 def: "One of the three main estrogens produced by the human body, having a 3,16alpha,17beta-trihydroxy substitution pattern." [] synonym: "16alpha-hydroxyestradiol" RELATED [NIST Chemistry WebBook:] synonym: "Oestriol" RELATED [ChEBI:] synonym: "Estriel" RELATED BRAND_NAME [DrugBank:] synonym: "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol" RELATED [NIST Chemistry WebBook:] synonym: "oestriol" RELATED [NIST Chemistry WebBook:] synonym: "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene" RELATED [NIST Chemistry WebBook:] synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxyestrin" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol" RELATED [KEGG COMPOUND:] synonym: "Estriol" EXACT [KEGG COMPOUND:] synonym: "ESTRIOL" EXACT [PDBeChem:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02010003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-27-1 "CAS Registry Number" xref: CiteXplore:9373313 "PubMed citation" xref: ChemIDplus:50-27-1 "CAS Registry Number" xref: ChEMBL:428137 "ChEMBL COMPOUND" xref: Beilstein:2508172 "Beilstein Registry Number" xref: Wikipedia:Estriol "Wikipedia" xref: DrugBank:DB04573 "DrugBank" xref: KEGG COMPOUND:50-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C05141 "KEGG COMPOUND" xref: PDBeChem:ESL "PDBeChem" xref: KEGG DRUG:D00185 "KEGG DRUG" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:36834 is_a: CHEBI:16799 is_a: CHEBI:35343 is_a: CHEBI:50114 [Term] id: CHEBI:42309 name: equilin alt_id: CHEBI:42304 alt_id: CHEBI:34740 def: "A 3-hydroxy steroid that has formula C18H20O2." [] synonym: "3-hydroxyestra-1,3,5(10),7-tetraen-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroequilenin" RELATED [ChemIDplus:] synonym: "7-Dehydroestrone" RELATED [ChemIDplus:] synonym: "1,3,5,7-Estratetraen-3-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "EQUILIN" EXACT [PDBeChem:] synonym: "Equilin" EXACT [KEGG COMPOUND:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02010026 "LIPID MAPS instance" xref: ChemIDplus:474-86-2 "CAS Registry Number" xref: ChEMBL:255859 "ChEMBL COMPOUND" xref: Beilstein:2624302 "Beilstein Registry Number" xref: NIST Chemistry WebBook:474-86-2 "CAS Registry Number" xref: KEGG DRUG:D04041 "KEGG DRUG" xref: PDBeChem:EQI "PDBeChem" xref: KEGG COMPOUND:474-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C14392 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:19168 is_a: CHEBI:36834 [Term] id: CHEBI:50168 name: 3-hydroxypregnan-20-one def: "A 3-hydroxy steroid that has formula C21H34O2." [] synonym: "3-hydroxypregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-SRJHXTLLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10478053 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:36834 is_a: CHEBI:61313 [Term] id: CHEBI:50171 name: 3-hydroxy-5beta-pregnan-20-one def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." [] synonym: "3-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-IYEURWCSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4785659 "Beilstein Registry Number" is_a: CHEBI:50168 relationship: has_parent_hydride CHEBI:20674 [Term] id: CHEBI:50170 name: 3-hydroxy-5alpha-pregnan-20-one def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." [] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-JJYAXCJVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4785658 "Beilstein Registry Number" is_a: CHEBI:50168 relationship: has_parent_hydride CHEBI:20656 [Term] id: CHEBI:50169 name: 3alpha-hydroxy-5alpha-pregnan-20-one alt_id: CHEBI:32924 alt_id: CHEBI:34347 def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." [] synonym: "allopregnan-3alpha-ol-20-one" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-SYBPFIFISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:448726 "ChEMBL COMPOUND" xref: ChemIDplus:516-54-1 "CAS Registry Number" xref: ChemIDplus:3211363 "Beilstein Registry Number" xref: NIST Chemistry WebBook:516-54-1 "CAS Registry Number" xref: KEGG COMPOUND:516-54-1 "CAS Registry Number" is_a: CHEBI:50170 [Term] id: CHEBI:11909 name: 3beta-hydroxy-5alpha-pregnan-20-one def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." [] synonym: "5alpha-pregnan-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "allopregnan-3beta-ol-20-one" RELATED [ChemIDplus:] synonym: "(3beta,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-FZCSVUEKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2219963 "Beilstein Registry Number" xref: NIST Chemistry WebBook:516-55-2 "CAS Registry Number" xref: ChemIDplus:516-55-2 "CAS Registry Number" is_a: CHEBI:50170 [Term] id: CHEBI:32260 name: trilostane def: "An androstanoid that has formula C20H27NO3." [] synonym: "trilostano" RELATED INN [ChemIDplus:] synonym: "trilostanum" RELATED INN [ChemIDplus:] synonym: "trilostane" RELATED INN [ChemIDplus:] synonym: "3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27NO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01180 "KEGG DRUG" xref: Wikipedia:Trilostane "Wikipedia" xref: ChEMBL:774858 "ChEMBL COMPOUND" xref: KEGG COMPOUND:13647-35-3 "CAS Registry Number" xref: DrugBank:DB01108 "DrugBank" xref: Patent:US3296255 "Patent" xref: KEGG DRUG:13647-35-3 "CAS Registry Number" is_a: CHEBI:36834 is_a: CHEBI:35343 is_a: CHEBI:50402 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50691 relationship: has_role CHEBI:50788 [Term] id: CHEBI:31638 name: fulvestrant def: "A 3-hydroxy steroid that has formula C32H47F5O3S." [] synonym: "7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "fulvestrant" RELATED INN [KEGG DRUG:] synonym: "C32H47F5O3S" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWUXBMIQPBEWFH-LQKBAPIOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01161 "KEGG DRUG" xref: KEGG DRUG:129453-61-8 "CAS Registry Number" xref: DrugBank:DB00947 "DrugBank" xref: ChemIDplus:129453-61-8 "CAS Registry Number" xref: ChEMBL:1192977 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50792 is_a: CHEBI:36834 is_a: CHEBI:35343 relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:37143 is_a: CHEBI:35813 [Term] id: CHEBI:1189 name: 2-methoxyestrone def: "A 17-oxo steroid that is estrone in which the hydrogen at position 2 is substituted by a methoxy group." [] synonym: "3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxyestrone" EXACT [KEGG COMPOUND:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHEUWNKSCXYKBU-QPWUGHHJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05299 "KEGG COMPOUND" xref: KEGG COMPOUND:362-08-3 "CAS Registry Number" xref: CiteXplore:14577664 "PubMed citation" xref: ChEMBL:419171 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02010033 "LIPID MAPS instance" xref: CiteXplore:21488127 "PubMed citation" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:36834 is_a: CHEBI:19168 is_a: CHEBI:36132 is_a: CHEBI:33853 relationship: has_role CHEBI:25212 [Term] id: CHEBI:62844 name: 17-desoxyestradiol def: "A 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone." [] synonym: "estra-1(10),2,4-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Deoxyestradiol" RELATED [ChemIDplus:] synonym: "OESTRA-1,3,5(10)-TRIEN-3-OL" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxyestra-1,3,5(10)-triene" RELATED [ChemIDplus:] synonym: "17-Deoxyestrone" RELATED [ChemIDplus:] synonym: "17-Deoxyoestrone" RELATED [NIST Chemistry WebBook:] synonym: "17-Desoxyestrone" RELATED [NIST Chemistry WebBook:] synonym: "C18H24O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJKVPZJVBHWFCQ-BDXSIMOUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19762246 "PubMed citation" xref: Reaxys:2561511 "Reaxys Registry Number" xref: CiteXplore:11258977 "PubMed citation" xref: CiteXplore:18295496 "PubMed citation" xref: NIST Chemistry WebBook:53-63-4 "CAS Registry Number" xref: ChEMBL:528792 "ChEMBL COMPOUND" xref: ChemIDplus:53-63-4 "CAS Registry Number" xref: CiteXplore:11020455 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:50114 is_a: CHEBI:36834 [Term] id: CHEBI:62849 name: 16-estratetraen-3-ol def: "A 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol." [] synonym: "oestra-1,3,5(10),16-tetraen-3-ol" RELATED [ChEBI:] synonym: "estra-1,3,5(10),16-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRMOMCHYBNOFIV-BDXSIMOUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:716956 "ChEMBL COMPOUND" xref: ChemIDplus:1150-90-9 "CAS Registry Number" xref: Reaxys:3208540 "Reaxys Registry Number" xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:36834 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:62850 name: 6,7-didehydro-17beta-estradiol def: "A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol." [] synonym: "6-dehydro-17beta-estradiol" RELATED [ChEBI:] synonym: "6-Dehydroestradiol" RELATED [KEGG COMPOUND:] synonym: "oestra-1(10),2,4,6-tetraene-3,17beta-diol" RELATED [ChEBI:] synonym: "Estra-1,3,5(10),6-tetraen-3,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "estra-1(10),2,4,6-tetraene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Estra-1,3,5(10),6-tetraene-3,17-diol" RELATED [ChemIDplus:] synonym: "C18H22O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C=Cc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVLCELUSWGWMSW-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7291-41-0 "CAS Registry Number" xref: CiteXplore:17110114 "PubMed citation" xref: Reaxys:3138222 "Reaxys Registry Number" xref: KEGG COMPOUND:C14590 "KEGG COMPOUND" xref: CiteXplore:18754381 "PubMed citation" xref: ChEMBL:476530 "ChEMBL COMPOUND" xref: CiteXplore:9357533 "PubMed citation" xref: CiteXplore:11812141 "PubMed citation" is_a: CHEBI:35343 is_a: CHEBI:36834 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:62851 name: 7,8-didehydro-17beta-estradiol def: "A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol." [] synonym: "estra-1(10),2,4,7-tetraene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Dihydroequilin" RELATED [ChemIDplus:] synonym: "17beta-Dihydroequilin" RELATED [ChemIDplus:] synonym: "7-dehydro-17beta-estradiol" RELATED [ChEBI:] synonym: "Estra-1,3,5(10),7-tetraene-3,17beta-diol" RELATED [ChemIDplus:] synonym: "C18H22O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLLMJANWPUQQTA-UBDQQSCGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17110114 "PubMed citation" xref: CiteXplore:2031858 "PubMed citation" xref: CiteXplore:11907935 "PubMed citation" xref: CiteXplore:19772289 "PubMed citation" xref: CiteXplore:15436498 "PubMed citation" xref: CiteXplore:7460819 "PubMed citation" xref: CiteXplore:7940618 "PubMed citation" xref: ChemIDplus:3563-27-7 "CAS Registry Number" xref: CiteXplore:8874807 "PubMed citation" xref: ChEMBL:299906 "ChEMBL COMPOUND" xref: CiteXplore:13321954 "PubMed citation" xref: CiteXplore:9357533 "PubMed citation" xref: CiteXplore:8288704 "PubMed citation" xref: CiteXplore:7495708 "PubMed citation" xref: Reaxys:3034482 "Reaxys Registry Number" xref: CiteXplore:11812141 "PubMed citation" xref: CiteXplore:8077320 "PubMed citation" is_a: CHEBI:35343 is_a: CHEBI:36834 relationship: has_functional_parent CHEBI:35509 relationship: has_role CHEBI:25212 [Term] id: CHEBI:36838 name: 17-hydroxy steroid synonym: "17-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:35342 name: 17alpha-hydroxy steroid alt_id: CHEBI:782 alt_id: CHEBI:19174 alt_id: CHEBI:13585 synonym: "17alpha-hydroxy steroids" RELATED [ChEBI:] synonym: "17-alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "a 17alpha-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C03336 "KEGG COMPOUND" is_a: CHEBI:36838 [Term] id: CHEBI:17650 name: cortisol alt_id: CHEBI:58221 alt_id: CHEBI:14023 alt_id: CHEBI:3893 alt_id: CHEBI:24633 def: "Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the \"stress hormone\" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses" [] synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "hydrocortisonum" RELATED INN [ChemIDplus:] synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "cortisol" EXACT [UniProt:] synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta-hydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "hydrocortisone" RELATED INN [ChemIDplus:] synonym: "hidrocortisona" RELATED INN [ChemIDplus:] synonym: "Hydrocortisone" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance M" RELATED [KEGG COMPOUND:] synonym: "Cortisol" EXACT [KEGG COMPOUND:] synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Kendall's compound F" RELATED [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00741 "DrugBank" xref: LIPID MAPS:LMST02030001 "LIPID MAPS instance" xref: ChEMBL:474052 "ChEMBL COMPOUND" xref: Beilstein:1354819 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: NIST Chemistry WebBook:50-23-7 "CAS Registry Number" xref: KEGG DRUG:D00088 "KEGG DRUG" xref: Wikipedia:Hydrocortisone "Wikipedia" xref: Patent:US2602769 "Patent" xref: KEGG COMPOUND:C00735 "KEGG COMPOUND" xref: KEGG COMPOUND:50-23-7 "CAS Registry Number" xref: ChemIDplus:50-23-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35344 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:47788 is_a: CHEBI:36885 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:49167 is_a: CHEBI:61313 is_a: CHEBI:24261 [Term] id: CHEBI:23396 name: cortisol ester synonym: "cortisol esters" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17650 is_a: CHEBI:33308 [Term] id: CHEBI:17609 name: cortisol 21-acetate alt_id: CHEBI:23394 alt_id: CHEBI:3894 alt_id: CHEBI:14024 alt_id: CHEBI:58204 def: "A cortisol ester that has formula C23H32O6." [] synonym: "hydrocortisone 21-acetate" RELATED [ChEBI:] synonym: "cortisol acetate" RELATED [ChEBI:] synonym: "cortisol 21-acetate" EXACT [UniProt:] synonym: "21-O-acetylcortisol" RELATED [JCBN:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrocortisone acetate" RELATED [KEGG COMPOUND:] synonym: "Cortell" RELATED [KEGG COMPOUND:] synonym: "Cortisol 21-acetate" EXACT [KEGG COMPOUND:] synonym: "C23H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALEXXDVDDISNDU-JZYPGELDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030093 "LIPID MAPS instance" xref: DrugBank:DB00741 "DrugBank" xref: KEGG DRUG:D00165 "KEGG DRUG" xref: Beilstein:2066841 "Beilstein Registry Number" xref: ChEMBL:250313 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02821 "KEGG COMPOUND" xref: KEGG COMPOUND:50-03-3 "CAS Registry Number" is_a: CHEBI:23396 [Term] id: CHEBI:31674 name: cortisol 17-butyrate def: "Cortisol esterified with butyric acid at the 17-hydroxy group." [] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrocortisone butyrate" RELATED [KEGG DRUG:] synonym: "Hydrocortisone 17-butyrate" RELATED [ChemIDplus:] synonym: "17-O-butyrylcortisol" RELATED [ChEBI:] synonym: "Hydrocortisone-17alpha-butyrate" RELATED [ChemIDplus:] synonym: "H-17-B" RELATED [ChEBI:] synonym: "C25H36O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMCQMVFGOVHVNG-TUFAYURCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01619 "KEGG DRUG" xref: DrugBank:DB00741 "DrugBank" xref: Wikipedia:Hydrocortisone-17-Butyrate "Wikipedia" xref: ChemIDplus:13609-67-1 "CAS Registry Number" xref: Beilstein:3634702 "Beilstein Registry Number" xref: ChEMBL:615027 "ChEMBL COMPOUND" xref: CiteXplore:2265088 "PubMed citation" xref: KEGG DRUG:13609-67-1 "CAS Registry Number" is_a: CHEBI:23396 relationship: has_role CHEBI:50177 [Term] id: CHEBI:50865 name: cortisol 17-valerate def: "A valerate ester that has formula C26H38O6." [] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrocortisone 17-valerate" RELATED [ChemIDplus:] synonym: "Hydrocortisone valerate" RELATED [ChemIDplus:] synonym: "C26H38O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZCHYNWYXKICIO-FZNHGJLXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774513 "ChEMBL COMPOUND" xref: DrugBank:DB00741 "DrugBank" xref: Beilstein:5165087 "Beilstein Registry Number" xref: ChemIDplus:57524-89-7 "CAS Registry Number" is_a: CHEBI:24261 is_a: CHEBI:23396 is_a: CHEBI:50871 [Term] id: CHEBI:31676 name: hydrocortisone caproate def: "The 21-O-hexanoyl derivative of hydrocortisone." [] synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoate" RELATED [ChemIDplus:] synonym: "Hydrocortisone caproate" EXACT [KEGG COMPOUND:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate" RELATED [KEGG COMPOUND:] synonym: "C27H40O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZSVYVIYKBHVMV-FOMYWIRZSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030129 "LIPID MAPS instance" xref: ChemIDplus:3593-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C13422 "KEGG COMPOUND" xref: ChEMBL:519577 "ChEMBL COMPOUND" xref: KEGG COMPOUND:3593-96-2 "CAS Registry Number" xref: Beilstein:3020664 "Beilstein Registry Number" is_a: CHEBI:23396 is_a: CHEBI:24261 is_a: CHEBI:35342 is_a: CHEBI:35346 is_a: CHEBI:36885 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:8386 relationship: has_functional_parent CHEBI:17650 [Term] id: CHEBI:23618 name: deoxycortisol def: "A 3,20-dioxo steroid having the structure of cortisol but lacking one or more of its hydroxy groups." [] synonym: "deoxycortisols" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17650 is_a: CHEBI:36885 is_a: CHEBI:47788 [Term] id: CHEBI:28324 name: 11-deoxycortisol alt_id: CHEBI:19124 alt_id: CHEBI:714 def: "A deoxycortisol that has formula C21H30O4." [] synonym: "17,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "cortodoxone" RELATED [ChemIDplus:] synonym: "11-desoxy-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "11-Deoxycortisol" EXACT [KEGG COMPOUND:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBHBVVOGNECLV-OBQKJFGGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030086 "LIPID MAPS instance" xref: Wikipedia:Cortexolone "Wikipedia" xref: Beilstein:2511358 "Beilstein Registry Number" xref: ChEMBL:519443 "ChEMBL COMPOUND" xref: KEGG DRUG:D03595 "KEGG DRUG" xref: ChemIDplus:152-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C05488 "KEGG COMPOUND" xref: KEGG COMPOUND:152-58-9 "CAS Registry Number" is_a: CHEBI:23618 [Term] id: CHEBI:28697 name: 21-deoxycortisol alt_id: CHEBI:19801 alt_id: CHEBI:1297 is_a: CHEBI:23618 [Term] id: CHEBI:31677 name: hydrocortisone succinate alt_id: CHEBI:199284 def: "A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone)." [] synonym: "Hydrocortisone succinate" EXACT [KEGG COMPOUND:] synonym: "11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate" RELATED [LIPID MAPS:] synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)" RELATED [KEGG COMPOUND:] synonym: "C25H34O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQWXZAWFPZJDA-CGVGKPPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12888 "KEGG COMPOUND" xref: KEGG DRUG:D01442 "KEGG DRUG" xref: ChEBI:LMST02030126 "LIPID MAPS instance" is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:17650 [Term] id: CHEBI:16962 name: cortisone alt_id: CHEBI:23397 alt_id: CHEBI:3896 alt_id: CHEBI:14026 def: "A 11-oxo steroid that has formula C21H28O5." [] synonym: "Kortison" RELATED [ChEBI:] synonym: "11-dehydro-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [ChEBI:] synonym: "17-hydroxy-11-dehydrocorticosterone" RELATED [ChemIDplus:] synonym: "Cortison" RELATED [NIST Chemistry WebBook:] synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Wintersteiner's compound F" RELATED [ChemIDplus:] synonym: "Kendall's compound E" RELATED [KEGG COMPOUND:] synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "Cortisone" EXACT [KEGG COMPOUND:] synonym: "Reichstein's substance Fa" RELATED [KEGG COMPOUND:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:519463 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02030090 "LIPID MAPS instance" xref: Beilstein:1356062 "Beilstein Registry Number" xref: NIST Chemistry WebBook:53-06-5 "CAS Registry Number" xref: ChemIDplus:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C00762 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:47788 is_a: CHEBI:47787 is_a: CHEBI:36885 is_a: CHEBI:61313 is_a: CHEBI:24261 [Term] id: CHEBI:23736 name: 4,5-dihydrocortisone def: "A 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond." [] synonym: "dihydrocortisone" RELATED [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-AGIMVQGUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4206949 "Beilstein Registry Number" xref: Reaxys:4206949 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16962 is_a: CHEBI:47788 is_a: CHEBI:47787 is_a: CHEBI:36885 is_a: CHEBI:35342 is_a: CHEBI:35344 [Term] id: CHEBI:16372 name: 4,5alpha-dihydrocortisone alt_id: CHEBI:11926 alt_id: CHEBI:20276 alt_id: CHEBI:1752 def: "A 4,5-dihydrocortisone that has formula C21H30O5." [] synonym: "17,21-dihydroxy-5alpha-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5alpha-Dihydrocortisone" EXACT [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-FZPGBCFJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4206949 "Beilstein Registry Number" xref: LIPID MAPS:LMST02030096 "LIPID MAPS instance" xref: Beilstein:3222843 "Beilstein Registry Number" xref: KEGG COMPOUND:C03588 "KEGG COMPOUND" is_a: CHEBI:23736 [Term] id: CHEBI:18093 name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione alt_id: CHEBI:785 alt_id: CHEBI:20277 alt_id: CHEBI:1753 alt_id: CHEBI:11927 def: "A 4,5-dihydrocortisone that has formula C21H30O5." [] synonym: "5-dihydrocortisone" RELATED [ChemIDplus:] synonym: "17,21-dihydroxy-5beta-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "5beta-Pregnane-17alpha,21-diol-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "4,5beta-dihydrocortisone" RELATED [ChEBI:] synonym: "4,5beta-Dihydrocortisone" RELATED [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-FNLRALKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68-54-2 "CAS Registry Number" xref: LIPID MAPS:LMST02030095 "LIPID MAPS instance" xref: Beilstein:3222844 "Beilstein Registry Number" xref: KEGG COMPOUND:C05469 "KEGG COMPOUND" xref: KEGG COMPOUND:68-54-2 "CAS Registry Number" is_a: CHEBI:23736 [Term] id: CHEBI:50851 name: hydrocortamate def: "A glycinyl ester that has formula C27H41NO6." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Hydroxycorticosterone, 21-(diethylamino)acetate" RELATED [ChemIDplus:] synonym: "hydrocortamate" RELATED INN [ChemIDplus:] synonym: "hydrocortamatum" RELATED INN [ChemIDplus:] synonym: "hidrocortamato" RELATED INN [ChemIDplus:] synonym: "C27H41NO6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76-47-1 "CAS Registry Number" xref: DrugBank:DB00769 "DrugBank" xref: NIST Chemistry WebBook:76-47-1 "CAS Registry Number" xref: ChEMBL:775214 "ChEMBL COMPOUND" xref: Beilstein:2316706 "Beilstein Registry Number" is_a: CHEBI:50852 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 relationship: has_functional_parent CHEBI:16962 is_a: CHEBI:24261 [Term] id: CHEBI:17252 name: 17alpha-hydroxyprogesterone alt_id: CHEBI:790 alt_id: CHEBI:19173 alt_id: CHEBI:11340 alt_id: CHEBI:11339 def: "A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone." [] synonym: "hydroxyprogesterone" RELATED INN [KEGG DRUG:] synonym: "17-Hydroxypregn-4-en-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "delta(4)-Pregnene-17alpha-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "hydroxyprogesteronum" RELATED INN [ChemIDplus:] synonym: "hidroxiprogesterona" RELATED INN [ChemIDplus:] synonym: "17-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "17-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxy-progesterone" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "Pregn-4-ene-3,20-dione-17-ol" RELATED [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18573861 "PubMed citation" xref: CiteXplore:14999215 "PubMed citation" xref: CiteXplore:6632812 "PubMed citation" xref: ChEMBL:238037 "ChEMBL COMPOUND" xref: Wikipedia:Hydroxyprogesterone "Wikipedia" xref: NIST Chemistry WebBook:68-96-2 "CAS Registry Number" xref: CiteXplore:17128559 "PubMed citation" xref: CiteXplore:5098538 "PubMed citation" xref: CiteXplore:518278 "PubMed citation" xref: CiteXplore:9931518 "PubMed citation" xref: LIPID MAPS:LMST02030161 "LIPID MAPS instance" xref: CiteXplore:4339047 "PubMed citation" xref: CiteXplore:4678211 "PubMed citation" xref: CiteXplore:1167988 "PubMed citation" xref: CiteXplore:15863951 "PubMed citation" xref: CiteXplore:4678212 "PubMed citation" xref: CiteXplore:12915667 "PubMed citation" xref: CiteXplore:4343782 "PubMed citation" xref: Reaxys:2062088 "Reaxys Registry Number" xref: MetaCyc:17-ALPHA-HYDROXYPROGESTERONE "MetaCyc" xref: CiteXplore:5061166 "PubMed citation" xref: CiteXplore:5065810 "PubMed citation" xref: CiteXplore:17096820 "PubMed citation" xref: CiteXplore:72488 "PubMed citation" xref: CiteXplore:4628727 "PubMed citation" xref: ChemIDplus:2062088 "Beilstein Registry Number" xref: KEGG DRUG:D08052 "KEGG DRUG" xref: CiteXplore:17066953 "PubMed citation" xref: CiteXplore:19390483 "PubMed citation" xref: CiteXplore:5571099 "PubMed citation" xref: CiteXplore:8496956 "PubMed citation" xref: KEGG COMPOUND:C01176 "KEGG COMPOUND" xref: KEGG COMPOUND:68-96-2 "CAS Registry Number" xref: ChemIDplus:68-96-2 "CAS Registry Number" is_a: CHEBI:35342 relationship: has_functional_parent CHEBI:17026 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:59826 [Term] id: CHEBI:3077 name: betamethasone def: "A 11alpha-hydroxy steroid that has formula C22H29FO5." [] synonym: "Betadexamethasone" RELATED [ChemIDplus:] synonym: "betametasona" RELATED INN [ChEBI:] synonym: "9-Fluoro-16beta-methylprednisolone" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Methasone alcohol" RELATED [ChemIDplus:] synonym: "Rinderon" RELATED [KEGG DRUG:] synonym: "betamethasone" RELATED INN [ChEBI:] synonym: "9alpha-Fluoro-16beta-methylprednisolone" RELATED [ChemIDplus:] synonym: "betamethasonum" RELATED INN [ChEBI:] synonym: "betamethasone" RELATED INN [ChEBI:] synonym: "16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:] synonym: "C22H29FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3176546 "Beilstein Registry Number" xref: ChEMBL:127152 "ChEMBL COMPOUND" xref: Patent:US3053865 "Patent" xref: DrugBank:DB00443 "DrugBank" xref: Patent:US3104246 "Patent" xref: NIST Chemistry WebBook:378-44-9 "CAS Registry Number" xref: ChemIDplus:378-44-9 "CAS Registry Number" xref: Wikipedia:Betamethasone "Wikipedia" xref: KEGG DRUG:D00244 "KEGG DRUG" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:24261 is_a: CHEBI:36885 is_a: CHEBI:35344 is_a: CHEBI:35342 is_a: CHEBI:47788 is_a: CHEBI:19129 relationship: has_role CHEBI:35472 is_a: CHEBI:50830 [Term] id: CHEBI:31276 name: betamethasone dipropionate def: "A steroid ester that has formula C28H37FO7." [] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Betamethasone 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H37FO7" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBQSYVNNPZIQ-XYWKZLDCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01637 "KEGG DRUG" xref: Beilstein:3638108 "Beilstein Registry Number" xref: Wikipedia:Betamethasone_Dipropionate "Wikipedia" xref: DrugBank:DB00443 "DrugBank" xref: ChemIDplus:5593-20-4 "CAS Registry Number" xref: ChEMBL:774335 "ChEMBL COMPOUND" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:3077 [Term] id: CHEBI:31277 name: betamethasone valerate def: "A steroid ester that has formula C27H37FO6." [] synonym: "Betamethasone 17-valerate" RELATED [ChemIDplus:] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate" RELATED [ChEBI:] synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37FO6" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHRLVCMMWUAJD-SUYDQAKGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:519410 "ChEMBL COMPOUND" xref: Patent:NL6406615 "Patent" xref: KEGG DRUG:D01357 "KEGG DRUG" xref: DrugBank:DB00443 "DrugBank" xref: ChemIDplus:2152-44-5 "CAS Registry Number" xref: Beilstein:4240001 "Beilstein Registry Number" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:3077 [Term] id: CHEBI:50894 name: betamethasone acibutate def: "A steroid ester that has formula C28H37FO7." [] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate 17-isobutyrate" RELATED [ChemIDplus:] synonym: "betamethasoni acibutas" RELATED INN [ChEBI:] synonym: "acibutate de betamethasone" RELATED INN [ChEBI:] synonym: "betamethasone acibutate" RELATED INN [ChEBI:] synonym: "acibutato de betametasona" RELATED INN [ChEBI:] synonym: "21-acetoxy-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H37FO7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGNVBESWWSSQAN-QEVRMTOFSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00443 "DrugBank" xref: ChemIDplus:5534-05-4 "CAS Registry Number" xref: Beilstein:2493686 "Beilstein Registry Number" xref: ChEMBL:1178544 "ChEMBL COMPOUND" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:3077 [Term] id: CHEBI:41879 name: dexamethasone alt_id: CHEBI:4461 alt_id: CHEBI:41873 def: "A fluorinated steroid that has formula C22H29FO5." [] synonym: "dexamethasone" RELATED INN [ChemIDplus:] synonym: "dexamethasone" RELATED INN [ChEBI:] synonym: "dexametasona" RELATED INN [ChemIDplus:] synonym: "dexamethasonum" RELATED INN [ChemIDplus:] synonym: "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "Dexamethasone" EXACT [KEGG DRUG:] synonym: "Decadron" RELATED [KEGG DRUG:] synonym: "9alpha-Fluoro-16alpha-methylprednisolone" RELATED [NIST Chemistry WebBook:] synonym: "16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol" RELATED [NIST Chemistry WebBook:] synonym: "C22H29FO5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:465281 "ChEMBL COMPOUND" xref: Patent:DE1113690 "Patent" xref: Patent:US3007923 "Patent" xref: Wikipedia:Dexamethasone "Wikipedia" xref: DrugBank:DB01234 "DrugBank" xref: Patent:GB869511 "Patent" xref: Beilstein:2066652 "Beilstein Registry Number" xref: KEGG DRUG:D00292 "KEGG DRUG" xref: ChemIDplus:50-02-2 "CAS Registry Number" is_a: CHEBI:50830 is_a: CHEBI:24261 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35472 [Term] id: CHEBI:8378 name: prednisolone def: "A 21-hydroxy steroid that has formula C21H28O5." [] synonym: "hydroretrocortine" RELATED [ChemIDplus:] synonym: "11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol" RELATED [ChemIDplus:] synonym: "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:] synonym: "metacortandralone" RELATED [ChemIDplus:] synonym: "Delta(1)-dehydrohydrocortisone" RELATED [ChemIDplus:] synonym: "Prednisolone" EXACT [KEGG COMPOUND:] synonym: "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene" RELATED [ChemIDplus:] synonym: "Delta(1)-dehydrocortisol" RELATED [ChemIDplus:] synonym: "Delta(1)-hydrocortisone" RELATED [ChemIDplus:] synonym: "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "C21H28O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-24-8 "CAS Registry Number" xref: ChemIDplus:1354103 "Beilstein Registry Number" xref: ChEMBL:127370 "ChEMBL COMPOUND" xref: KEGG COMPOUND:50-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C07369 "KEGG COMPOUND" xref: Wikipedia:Prednisolone "Wikipedia" is_a: CHEBI:24261 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:35342 is_a: CHEBI:36885 relationship: has_functional_parent CHEBI:34073 [Term] id: CHEBI:3001 name: beclomethasone def: "A 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively." [] synonym: "beclometasonum" RELATED INN [ChemIDplus:] synonym: "9alpha-chloro-16beta-methylprednisolone" RELATED [ChEBI:] synonym: "beclometasona" RELATED INN [ChemIDplus:] synonym: "beclometasone" RELATED INN [ChemIDplus:] synonym: "Beclomethasone" EXACT [KEGG COMPOUND:] synonym: "(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "C22H29ClO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBMKJKDGKREAPL-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4419-39-0 "CAS Registry Number" xref: DrugBank:DB00394 "DrugBank" xref: KEGG COMPOUND:4419-39-0 "CAS Registry Number" xref: Beilstein:5640546 "Beilstein Registry Number" xref: Reaxys:5640546 "Reaxys Registry Number" xref: Patent:GB912378 "Patent" xref: KEGG COMPOUND:C06842 "KEGG COMPOUND" xref: KEGG DRUG:D07495 "KEGG DRUG" xref: ChEMBL:553828 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:47909 is_a: CHEBI:51689 is_a: CHEBI:36683 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:36885 is_a: CHEBI:35344 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:50858 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:49167 [Term] id: CHEBI:50366 name: 6-methylprednisolone def: "A 3-oxo steroid that has formula C22H30O5." [] synonym: "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRSUDSXCMQTMA-UWKORSIYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7113955 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:47788 [Term] id: CHEBI:6888 name: 6alpha-methylprednisolone def: "A 6-methylprednisolone that has formula C22H30O5." [] synonym: "methylprednisolonum" RELATED INN [ChemIDplus:] synonym: "Solomet" RELATED BRAND_NAME [DrugBank:] synonym: "Methylprednisolon" RELATED [ChEBI:] synonym: "Urbason" RELATED BRAND_NAME [DrugBank:] synonym: "Medrone" RELATED BRAND_NAME [DrugBank:] synonym: "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione" RELATED [ChemIDplus:] synonym: "Medrol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Medrate" RELATED BRAND_NAME [ChemIDplus:] synonym: "Delta(1)-6alpha-methylhydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "1-dehydro-6alpha-methylhydrocortisone" RELATED [ChemIDplus:] synonym: "methylprednisolone" RELATED INN [KEGG DRUG:] synonym: "metilprednisolona" RELATED INN [ChemIDplus:] synonym: "11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3053832 "Patent" xref: ChEMBL:127575 "ChEMBL COMPOUND" xref: ChemIDplus:83-43-2 "CAS Registry Number" xref: Patent:US2897218 "Patent" xref: NIST Chemistry WebBook:83-43-2 "CAS Registry Number" xref: KEGG DRUG:D00407 "KEGG DRUG" xref: Wikipedia:Methylprednisolone "Wikipedia" xref: DrugBank:DB00959 "DrugBank" xref: Beilstein:2340300 "Beilstein Registry Number" is_a: CHEBI:50366 relationship: has_role CHEBI:35472 [Term] id: CHEBI:6889 name: methylprednisolone acetate def: "A 6alpha-methylprednisolone compound with an acetyl group attached to the 21-hydroxy function." [] synonym: "Depo-medrol" RELATED [ChemIDplus:] synonym: "Methylprednisolone acetate" EXACT [KEGG COMPOUND:] synonym: "Methylprednisolone 21-acetate" RELATED [ChemIDplus:] synonym: "6alpha-Methylprednisolone 21-acetate" RELATED [KEGG COMPOUND:] synonym: "11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [KEGG COMPOUND:] synonym: "M-Predrol" RELATED [KEGG COMPOUND:] synonym: "Depo-Methylprednisolone acetate" RELATED [ChemIDplus:] synonym: "(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylprednisolone acetate" EXACT [ChemIDplus:] synonym: "6alpha-Methylprednisolone acetate" RELATED [ChemIDplus:] synonym: "C24H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLBHSZGDDKCEHR-LFYFAGGJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:888028 "ChEMBL COMPOUND" xref: KEGG COMPOUND:53-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C08179 "KEGG COMPOUND" xref: Beilstein:3176535 "Beilstein Registry Number" xref: ChemIDplus:53-36-1 "CAS Registry Number" is_a: CHEBI:36885 is_a: CHEBI:35342 is_a: CHEBI:35346 is_a: CHEBI:50366 relationship: has_role CHEBI:35472 is_a: CHEBI:24261 relationship: has_functional_parent CHEBI:8378 [Term] id: CHEBI:53776 name: alclometasone def: "A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position." [] synonym: "Aclometasone" RELATED [ChemIDplus:] synonym: "7alpha-Chloro-16alpha-methylprednisolone" RELATED [ChemIDplus:] synonym: "(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alclometasone" RELATED INN [KEGG DRUG:] synonym: "C22H29ClO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJXOGVLKCZQRDN-PHCHRAKRSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Alclometasone "Wikipedia" xref: DrugBank:DB00240 "DrugBank" xref: ChemIDplus:67452-97-5 "CAS Registry Number" xref: KEGG DRUG:D07116 "KEGG DRUG" xref: KEGG DRUG:67452-97-5 "CAS Registry Number" xref: Beilstein:6439798 "Beilstein Registry Number" xref: Patent:US4076708 "Patent" xref: ChEMBL:775312 "ChEMBL COMPOUND" xref: Patent:US4124707 "Patent" is_a: CHEBI:36885 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:35346 is_a: CHEBI:47788 relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 [Term] id: CHEBI:31184 name: alclometasone dipropionate def: "A prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions." [] synonym: "(7alpha,11beta,16alpha)-7-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alclometasone dipropionate" EXACT [KEGG DRUG:] synonym: "C28H37ClO7" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHCCTTVDRAMEH-DUUJBDRPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00240 "DrugBank" xref: ChemIDplus:66734-13-2 "CAS Registry Number" xref: KEGG DRUG:66734-13-2 "CAS Registry Number" xref: ChEMBL:774940 "ChEMBL COMPOUND" xref: DrugBank:66734-13-2 "CAS Registry Number" xref: Beilstein:6493669 "Beilstein Registry Number" xref: KEGG DRUG:D01820 "KEGG DRUG" is_a: CHEBI:36885 is_a: CHEBI:35346 is_a: CHEBI:47788 is_a: CHEBI:24261 relationship: has_functional_parent CHEBI:8378 relationship: has_role CHEBI:35472 is_a: CHEBI:47880 [Term] id: CHEBI:50742 name: cyproterone def: "A 17alpha-hydroxy steroid that has formula C22H27ClO3." [] synonym: "cyproteronum" RELATED INN [ChemIDplus:] synonym: "ciproterona" RELATED INN [ChemIDplus:] synonym: "cyproterone" RELATED INN [ChemIDplus:] synonym: "6-chloro-17-hydroxy-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Ciproterone" RELATED [ChemIDplus:] synonym: "6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron" RELATED [ChemIDplus:] synonym: "C22H27ClO3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUSHUSLJJMDGTE-ZJPMUUANSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3234093 "Patent" xref: Patent:DE1189991 "Patent" xref: DrugBank:DB04839 "DrugBank" xref: ChEMBL:334075 "ChEMBL COMPOUND" xref: ChemIDplus:2098-66-0 "CAS Registry Number" xref: Beilstein:4208522 "Beilstein Registry Number" relationship: has_role CHEBI:35497 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:35342 relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:50743 name: cyproterone acetate alt_id: CHEBI:47297 alt_id: CHEBI:31451 alt_id: CHEBI:336019 def: "A 3-oxo Delta(4)-steroid that has formula C24H29ClO4." [] synonym: "Cyproterone 17-O-acetate" RELATED [ChemIDplus:] synonym: "6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "CYPROTERONE ACETATE" EXACT [PDBeChem:] synonym: "(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate" RELATED [PDBeChem:] synonym: "acetic acid (8R,9S,10S,13S,14S,17R)-17-acetyl-6-(S)-chloro-10,13-dimethyl-3-(R)-oxo-1,2,3,8,9,10,11,12,13,14,15,16,17,20-tetradecahydro-cyclopropa[1,2]cyclopenta[a]phenanthren-17-yl ester" RELATED [ChEMBL:] synonym: "C24H29ClO4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWFYSQMTEOIJJG-FDTZYFLXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2342172 "Beilstein Registry Number" xref: ChemIDplus:427-51-0 "CAS Registry Number" xref: Patent:US3234093 "Patent" xref: Patent:DE1189991 "Patent" xref: DrugBank:DB04839 "DrugBank" xref: Wikipedia:Cyproterone_Acetate "Wikipedia" xref: KEGG DRUG:D01368 "KEGG DRUG" xref: PDBeChem:CA4 "PDBeChem" relationship: has_role CHEBI:35497 relationship: has_functional_parent CHEBI:50742 is_a: CHEBI:36885 is_a: CHEBI:47788 is_a: CHEBI:47909 relationship: has_role CHEBI:59826 [Term] id: CHEBI:8382 name: prednisone def: "A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone, which is the active drug and also a steroid." [] synonym: "prednisone" RELATED INN [ChEBI:] synonym: "1,2-Dehydrocortisone" RELATED [ChemIDplus:] synonym: "1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione" RELATED [ChemIDplus:] synonym: "prednisonum" RELATED INN [ChemIDplus:] synonym: "17,21-dihydroxypregna-1,4-diene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17,21-Dihydroxypregna-1,4-diene-3,11,20-trione" RELATED [ChemIDplus:] synonym: "Prednisone" EXACT [KEGG COMPOUND:] synonym: "Dehydrocortisone" RELATED [ChEBI:] synonym: "prednisona" RELATED INN [ChemIDplus:] synonym: "C21H26O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07370 "KEGG COMPOUND" xref: Patent:US3134718 "Patent" xref: DrugBank:DB00635 "DrugBank" xref: ChEMBL:127229 "ChEMBL COMPOUND" xref: Wikipedia:Prednisone "Wikipedia" xref: Beilstein:2065301 "Beilstein Registry Number" xref: Patent:US2897216 "Patent" xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:53-03-2 "CAS Registry Number" xref: Patent:US2579479 "Patent" xref: Patent:US2837464 "Patent" is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:47787 is_a: CHEBI:35344 is_a: CHEBI:35342 is_a: CHEBI:24261 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 [Term] id: CHEBI:34655 name: cortancyl def: "A steroid ester that has formula C23H28O6." [] synonym: "Prednisone 21-acetate" RELATED [KEGG COMPOUND:] synonym: "21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "delta'-Dehydrocortisone acetate" RELATED [ChemIDplus:] synonym: "delta1-Cortisone-21-acetate" RELATED [ChemIDplus:] synonym: "17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cortancyl" EXACT [KEGG COMPOUND:] synonym: "1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate" RELATED [ChemIDplus:] synonym: "C23H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOVRKLZUVNCBIP-RFZYENFJSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00635 "DrugBank" xref: KEGG COMPOUND:C14668 "KEGG COMPOUND" xref: ChemIDplus:125-10-0 "CAS Registry Number" xref: Beilstein:2342061 "Beilstein Registry Number" xref: ChEMBL:1031451 "ChEMBL COMPOUND" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:8382 [Term] id: CHEBI:6722 name: megestrol def: "A 17alpha-hydroxy steroid that has formula C22H30O3." [] synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "Megestrol" EXACT [KEGG COMPOUND:] synonym: "megestrolum" RELATED INN [ChEBI:] synonym: "megestrol" RELATED INN [ChEBI:] synonym: "17-hydroxypregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "megestrol" RELATED INN [ChEBI:] synonym: "C22H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07120 "KEGG COMPOUND" xref: DrugBank:DB00351 "DrugBank" xref: KEGG DRUG:D08167 "KEGG DRUG" xref: ChemIDplus:3562-63-8 "CAS Registry Number" xref: Beilstein:3164843 "Beilstein Registry Number" is_a: CHEBI:36885 is_a: CHEBI:47788 relationship: has_role CHEBI:49323 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50779 is_a: CHEBI:35342 is_a: CHEBI:47909 relationship: has_role CHEBI:59826 [Term] id: CHEBI:6723 name: megestrol acetate def: "A steroid ester that has formula C24H32O4." [] synonym: "6-Methyl-6-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "Megestil" RELATED BRAND_NAME [DrugBank:] synonym: "Megestin" RELATED BRAND_NAME [DrugBank:] synonym: "17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate" RELATED [ChemIDplus:] synonym: "17alpha-Acetoxy-6-dehydro-6-methylprogesterone" RELATED [ChemIDplus:] synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate" RELATED [ChemIDplus:] synonym: "6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate" RELATED [ChemIDplus:] synonym: "3,20-dioxopregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Dehydro-6-methyl-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "Megace" RELATED BRAND_NAME [DrugBank:] synonym: "Maygace" RELATED BRAND_NAME [DrugBank:] synonym: "Megestat" RELATED BRAND_NAME [DrugBank:] synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(OC(C)=O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URXWVWVPMJSAJD-KOORYGTMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00952 "KEGG DRUG" xref: Patent:US3356573 "Patent" xref: KEGG COMPOUND:C08151 "KEGG COMPOUND" xref: Patent:US3400137 "Patent" xref: Patent:US2891079 "Patent" xref: Patent:GB870286 "Patent" xref: DrugBank:DB00351 "DrugBank" xref: Beilstein:1917291 "Beilstein Registry Number" xref: ChemIDplus:595-33-5 "CAS Registry Number" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:6722 [Term] id: CHEBI:50848 name: loteprednol def: "An androstanoid that has formula C21H27ClO5." [] synonym: "chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "loteprednol" RELATED INN [ChemIDplus:] synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZVAYHNBBHPTO-MXRBDKCISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129260-79-3 "CAS Registry Number" is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:50402 relationship: has_role CHEBI:35679 [Term] id: CHEBI:6970 name: mometasone def: "A 17alpha-hydroxy steroid that has formula C22H28Cl2O4." [] synonym: "mometasonum" RELATED INN [ChemIDplus:] synonym: "(+)-Mometasone" RELATED [ChemIDplus:] synonym: "mometasone" RELATED INN [ChemIDplus:] synonym: "mometasona" RELATED INN [ChemIDplus:] synonym: "9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Mometasone" EXACT [KEGG COMPOUND:] synonym: "C22H28Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:105102-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C07816 "KEGG COMPOUND" xref: KEGG COMPOUND:105102-22-5 "CAS Registry Number" xref: ChEMBL:775355 "ChEMBL COMPOUND" xref: DrugBank:DB00764 "DrugBank" relationship: has_functional_parent CHEBI:34073 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:36683 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:50514 [Term] id: CHEBI:50885 name: fludrocortisone alt_id: CHEBI:46556 alt_id: CHEBI:5101 def: "A mineralocorticoid that has formula C21H29FO5." [] synonym: "9ALPHA-FLUOROCORTISOL" RELATED [PDBeChem:] synonym: "fludrocortisone" RELATED INN [ChemIDplus:] synonym: "9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Fludrocortisone" EXACT [KEGG COMPOUND:] synonym: "fludrocortisona" RELATED INN [ChemIDplus:] synonym: "fludrocortisonum" RELATED INN [ChemIDplus:] synonym: "C21H29FO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Fludrocortisone "Wikipedia" xref: ChEMBL:775339 "ChEMBL COMPOUND" xref: PDBeChem:ZK5 "PDBeChem" xref: KEGG COMPOUND:C07004 "KEGG COMPOUND" xref: DrugBank:DB00687 "DrugBank" xref: ChemIDplus:127-31-1 "CAS Registry Number" xref: KEGG COMPOUND:127-31-1 "CAS Registry Number" xref: Patent:GB792224 "Patent" xref: Patent:US2852511 "Patent" xref: LIPID MAPS:LMST02030103 "LIPID MAPS instance" xref: Beilstein:3014278 "Beilstein Registry Number" is_a: CHEBI:61313 is_a: CHEBI:25354 is_a: CHEBI:47788 is_a: CHEBI:35342 is_a: CHEBI:35346 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:37143 [Term] id: CHEBI:34764 name: flumethasone def: "A fluorinated steroid that has formula C22H28F2O5." [] synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "flumetasonum" RELATED INN [ChemIDplus:] synonym: "Flumethasone" EXACT [KEGG COMPOUND:] synonym: "flumetasona" RELATED INN [ChemIDplus:] synonym: "6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Flumetasone" RELATED [ChemIDplus:] synonym: "flumetasone" RELATED INN [KEGG DRUG:] synonym: "C22H28F2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXURHACBFYSXBI-GQKYHHCASA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3499016 "Patent" xref: Beilstein:5645455 "Beilstein Registry Number" xref: KEGG DRUG:D04208 "KEGG DRUG" xref: ChEMBL:775343 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14479 "KEGG COMPOUND" xref: KEGG COMPOUND:2135-17-3 "CAS Registry Number" xref: Patent:GB902292 "Patent" xref: ChemIDplus:2135-17-3 "CAS Registry Number" xref: Wikipedia:Flumethasone "Wikipedia" is_a: CHEBI:50830 is_a: CHEBI:24261 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 relationship: has_parent_hydride CHEBI:8386 relationship: has_role CHEBI:35472 is_a: CHEBI:36885 [Term] id: CHEBI:50900 name: dexonorgestrel def: "A 17alpha-hydroxy steroid that has formula C21H28O2." [] synonym: "(+)-Norgestrel" RELATED [ChemIDplus:] synonym: "L-Norgestrel" RELATED [ChemIDplus:] synonym: "(8alpha,9beta,10alpha,13alpha,14beta)-17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28O2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-XHCJJCCMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:797-64-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:6443 is_a: CHEBI:35342 relationship: has_functional_parent CHEBI:7630 [Term] id: CHEBI:205919 name: clobetasol alt_id: CHEBI:282071 def: "16beta-Methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis." [] synonym: "(11beta,16beta)-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "clobetasol" RELATED INN [ChemIDplus:] synonym: "clobetasolum" RELATED INN [ChemIDplus:] synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCSHDIVRCWTZOX-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01013 "DrugBank" xref: KEGG DRUG:25122-41-2 "CAS Registry Number" xref: Beilstein:6748271 "Beilstein Registry Number" xref: KEGG DRUG:D07715 "KEGG DRUG" xref: Patent:US3721687 "Patent" xref: ChemIDplus:25122-41-2 "CAS Registry Number" xref: Patent:DE1902340 "Patent" is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 [Term] id: CHEBI:59750 name: diflorasone def: "The 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders." [] synonym: "diflorasona" RELATED INN [ChemIDplus:] synonym: "(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "diflorasone" RELATED INN [ChemIDplus:] synonym: "diflorasonum" RELATED INN [ChemIDplus:] synonym: "C22H28F2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXURHACBFYSXBI-XHIJKXOTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07827 "KEGG DRUG" xref: Beilstein:5645455 "Beilstein Registry Number" xref: Patent:GB898293 "Patent" xref: ChEMBL:775331 "ChEMBL COMPOUND" xref: KEGG DRUG:2557-49-5 "CAS Registry Number" xref: Patent:GB912015 "Patent" xref: Wikipedia:Diflorasone "Wikipedia" xref: DrugBank:DB00223 "DrugBank" xref: Patent:US3557158 "Patent" xref: ChemIDplus:2557-49-5 "CAS Registry Number" xref: Patent:GB881334 "Patent" is_a: CHEBI:47909 is_a: CHEBI:35346 is_a: CHEBI:36885 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35342 is_a: CHEBI:50830 is_a: CHEBI:24261 is_a: CHEBI:35344 relationship: has_role CHEBI:35472 [Term] id: CHEBI:6715 name: medroxyprogesterone def: "A 17alpha-hydroxy steroid that has formula C22H32O3." [] synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "medroxyprogesterone" RELATED INN [ChEBI:] synonym: "medroxiprogesterona" RELATED INN [ChemIDplus:] synonym: "(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "Medroxyprogesteron" RELATED [ChemIDplus:] synonym: "medroxyprogesteronum" RELATED INN [ChemIDplus:] synonym: "17-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "medroxyprogesterone" RELATED INN [ChemIDplus:] synonym: "C22H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3061616 "Patent" xref: KEGG COMPOUND:C07119 "KEGG COMPOUND" xref: DrugBank:DB00603 "DrugBank" xref: Patent:US3043832 "Patent" xref: ChemIDplus:520-85-4 "CAS Registry Number" xref: Patent:GB866381 "Patent" xref: Patent:US3377364 "Patent" xref: KEGG DRUG:D08166 "KEGG DRUG" xref: Beilstein:2510965 "Beilstein Registry Number" xref: ChEMBL:428173 "ChEMBL COMPOUND" relationship: has_role CHEBI:49323 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:35342 relationship: has_role CHEBI:59826 [Term] id: CHEBI:6716 name: medroxyprogesterone acetate def: "A steroid ester that has formula C24H34O4." [] synonym: "Metigestrona" RELATED [ChemIDplus:] synonym: "Medroxyprogesterone acetate" EXACT [KEGG COMPOUND:] synonym: "Methylacetoxyprogesterone" RELATED [ChemIDplus:] synonym: "6-alpha-Methyl-17-alpha-acetoxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "17-Acetoxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-17-acetoxy progesterone" RELATED [ChemIDplus:] synonym: "Medroxyprogesterone 17-acetate" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6alpha-methylprogesterone acetate" RELATED [ChemIDplus:] synonym: "6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate" RELATED [KEGG COMPOUND:] synonym: "(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone acetate" RELATED [ChemIDplus:] synonym: "Medroxyacetate progesterone" RELATED [ChemIDplus:] synonym: "C24H34O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSGAAPLEWMOORI-PEINSRQWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-58-9 "CAS Registry Number" xref: DrugBank:DB00603 "DrugBank" xref: KEGG COMPOUND:C08150 "KEGG COMPOUND" xref: ChEMBL:134608 "ChEMBL COMPOUND" xref: Beilstein:2066112 "Beilstein Registry Number" xref: KEGG DRUG:D00951 "KEGG DRUG" relationship: has_functional_parent CHEBI:6715 is_a: CHEBI:47880 [Term] id: CHEBI:36726 name: 17,20-dihydroxypregn-4-en-3-one def: "A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions." [] synonym: "17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-JAKCRWNRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5083960 "Reaxys Registry Number" xref: Beilstein:5083960 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:61313 is_a: CHEBI:47909 is_a: CHEBI:35342 is_a: CHEBI:36854 [Term] id: CHEBI:36723 name: (20R)-17,20-dihydroxypregn-4-en-3-one def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." [] synonym: "(20R)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20beta-dihydroxypregn-4-en-3-one" RELATED [ChemIDplus:] synonym: "17alpha-hydroxy-20beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "17-DHP" RELATED [ChemIDplus:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-FSHQYNQFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3214897 "Beilstein Registry Number" xref: ChemIDplus:1662-06-2 "CAS Registry Number" xref: Beilstein:5757713 "Beilstein Registry Number" is_a: CHEBI:36726 [Term] id: CHEBI:16418 name: (20S)-17,20-dihydroxypregn-4-en-3-one alt_id: CHEBI:19169 alt_id: CHEBI:784 alt_id: CHEBI:11337 def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." [] synonym: "(20S)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20alpha-Dihydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6223300 "Beilstein Registry Number" xref: Beilstein:3214896 "Beilstein Registry Number" xref: KEGG COMPOUND:C04518 "KEGG COMPOUND" xref: KEGG COMPOUND:652-69-7 "CAS Registry Number" is_a: CHEBI:36726 [Term] id: CHEBI:63560 name: tixocortol def: "A steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene." [] synonym: "tixocortolum" RELATED INN [ChemIDplus:] synonym: "tixocortol" RELATED INN [ChemIDplus:] synonym: "11beta,17-dihydroxy-21-sulfanylpregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(11beta)-11,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "C21H30O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWDBSCORAARPPF-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7392608 "PubMed citation" xref: CiteXplore:508723 "PubMed citation" xref: CiteXplore:19463232 "PubMed citation" xref: CiteXplore:6584691 "PubMed citation" xref: ChemIDplus:61951-99-3 "CAS Registry Number" xref: Reaxys:5356025 "Reaxys Registry Number" xref: Wikipedia:Tixocortol "Wikipedia" xref: KEGG DRUG:D08610 "KEGG DRUG" is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:62027 relationship: has_parent_hydride CHEBI:8386 relationship: has_role CHEBI:63562 [Term] id: CHEBI:63843 name: 17alpha-hydroxypregn-5-ene-3,20-dione def: "A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17." [] synonym: "17-Hydroxypregnenedione" RELATED [ChemIDplus:] synonym: "pregn-5-ene-3,20-dione-17-ol" RELATED [ChEBI:] synonym: "17-hydroxypregn-5-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCFJDVCRANOZEL-CEGNMAFCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:641-80-5 "CAS Registry Number" xref: Reaxys:3104241 "Reaxys Registry Number" is_a: CHEBI:36885 is_a: CHEBI:47907 is_a: CHEBI:61313 is_a: CHEBI:35342 relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:35343 name: 17beta-hydroxy steroid alt_id: CHEBI:794 alt_id: CHEBI:19176 synonym: "17beta-hydroxy steroids" RELATED [ChEBI:] synonym: "17beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03051 "KEGG COMPOUND" is_a: CHEBI:36838 [Term] id: CHEBI:16330 name: 17beta-hydroxy-5alpha-androstan-3-one alt_id: CHEBI:41876 alt_id: CHEBI:19175 alt_id: CHEBI:11342 alt_id: CHEBI:793 alt_id: CHEBI:11341 def: "An androgen that has formula C19H30O2." [] synonym: "androstanolona" RELATED INN [ChemIDplus:] synonym: "Dihydrotestosteron" RELATED [ChEBI:] synonym: "dihydrotestosterone" RELATED [ChEBI:] synonym: "Stanolone" RELATED [NIST Chemistry WebBook:] synonym: "androstanolonum" RELATED INN [ChemIDplus:] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "androstanolone" RELATED INN [ChemIDplus:] synonym: "DIHYDROTESTOSTERONE" RELATED [PDBeChem:] synonym: "5alpha-dihydrotestosterone" RELATED [ChEBI:] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [ChEBI:] synonym: "17beta-hydroxyandrostan-3-one" RELATED [ChEBI:] synonym: "17beta-Hydroxyandrostan-3-one" RELATED [KEGG COMPOUND:] synonym: "Androstanolone" RELATED [KEGG COMPOUND:] synonym: "17beta-Hydroxy-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:] synonym: "5alpha-Dihydrotestosterone" RELATED [KEGG COMPOUND:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVKAWKQGWWIWPM-ABEVXSGRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:134933 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02020042 "LIPID MAPS instance" xref: NIST Chemistry WebBook:521-18-6 "CAS Registry Number" xref: ChemIDplus:521-18-6 "CAS Registry Number" xref: PDBeChem:DHT "PDBeChem" xref: KEGG COMPOUND:521-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C03917 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:35343 is_a: CHEBI:47788 is_a: CHEBI:50113 [Term] id: CHEBI:17347 name: testosterone alt_id: CHEBI:26883 alt_id: CHEBI:15214 alt_id: CHEBI:9461 alt_id: CHEBI:45798 def: "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5." [] synonym: "testosteronum" RELATED INN [ChemIDplus:] synonym: "testosterona" RELATED INN [ChemIDplus:] synonym: "testosterone" RELATED INN [ChemIDplus:] synonym: "4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Testosteron" RELATED [ChemIDplus:] synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Androderm" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-4-androsten-3-one" RELATED [ChEBI:] synonym: "Testosterone" EXACT [KEGG COMPOUND:] synonym: "17beta-Hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "TESTOSTERONE" EXACT [PDBeChem:] synonym: "(8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one" RELATED [PDBeChem:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3653705 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:58-22-0 "CAS Registry Number" xref: Beilstein:1915399 "Beilstein Registry Number" xref: KEGG DRUG:D00075 "KEGG DRUG" xref: Wikipedia:Testosterone "Wikipedia" xref: Gmelin:538843 "Gmelin Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB00624 "DrugBank" xref: ChEMBL:464520 "ChEMBL COMPOUND" xref: ChemIDplus:58-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C00535 "KEGG COMPOUND" xref: KEGG COMPOUND:58-22-0 "CAS Registry Number" xref: PDBeChem:TES "PDBeChem" is_a: CHEBI:35343 is_a: CHEBI:47788 is_a: CHEBI:50113 is_a: CHEBI:50402 [Term] id: CHEBI:27436 name: methyltestosterone alt_id: CHEBI:6892 alt_id: CHEBI:25344 def: "A 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position." [] synonym: "17(alpha)-methyl-Delta(4)-androsten-17(beta)-ol-3-one" RELATED [ChemIDplus:] synonym: "(17beta)-17-hydroxy-17-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "metiltestosterona" RELATED INN [ChemIDplus:] synonym: "17-beta-hydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:] synonym: "Testred" RELATED BRAND_NAME [DrugBank:] synonym: "Virilon" RELATED BRAND_NAME [DrugBank:] synonym: "4-androstene-17alpha-methyl-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "17alpha-methyl-Delta(4)-androsten-17beta-ol-3-one" RELATED [ChEBI:] synonym: "17beta-hydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:] synonym: "methyltestosterone" RELATED INN [ChemIDplus:] synonym: "Android" RELATED BRAND_NAME [DrugBank:] synonym: "17-methyltestosterone" RELATED [ChemIDplus:] synonym: "NSC-9701" RELATED [ChemIDplus:] synonym: "17alpha-methyl-3-oxo-4-androsten-17beta-ol" RELATED [ChemIDplus:] synonym: "17alpha-methyltestosterone" RELATED [ChemIDplus:] synonym: "methyltestosteronum" RELATED INN [ChemIDplus:] synonym: "Methyltestosterone" EXACT [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2057425 "Reaxys Registry Number" xref: ChemIDplus:58-18-4 "CAS Registry Number" xref: Patent:US2386331 "Patent" xref: KEGG DRUG:D00408 "KEGG DRUG" xref: CiteXplore:19199316 "PubMed citation" xref: ChEMBL:428400 "ChEMBL COMPOUND" xref: Patent:US2374370 "Patent" xref: Patent:US2374369 "Patent" xref: DrugBank:DB06710 "DrugBank" xref: Patent:US2384355 "Patent" xref: Patent:US2435013 "Patent" xref: KEGG COMPOUND:C07198 "KEGG COMPOUND" xref: KEGG COMPOUND:58-18-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:47909 is_a: CHEBI:35343 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:36413 is_a: CHEBI:51689 [Term] id: CHEBI:16524 name: testosterone acetate alt_id: CHEBI:9462 alt_id: CHEBI:26884 alt_id: CHEBI:15215 def: "A sterol ester that has formula C21H30O3." [] synonym: "3-oxoandrost-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta-acetoxy-4-androsten-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-acetoxy-Delta(4)-androstan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-hydroxyandrost-4-en-3-one acetate" RELATED [NIST Chemistry WebBook:] synonym: "testosterone 17-acetate" RELATED [ChemIDplus:] synonym: "Testosterone acetate" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJPZSBANTAQNFN-PXQJOHHUSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:969611 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1045-69-8 "CAS Registry Number" xref: Beilstein:2062555 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020057 "LIPID MAPS instance" xref: ChEMBL:607918 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03027 "KEGG COMPOUND" xref: KEGG COMPOUND:1045-69-8 "CAS Registry Number" xref: ChemIDplus:1045-69-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:35915 [Term] id: CHEBI:29117 name: 6-dehydrotestosterone def: "A 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7." [] synonym: "6-Dehydrotestosterone" EXACT [ChemIDplus:] synonym: "17beta-hydroxyandrosta-4,6-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone" RELATED [ChEBI:] synonym: "C19H26O2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMDCOKNNLDEKJB-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2484-30-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:47909 is_a: CHEBI:35343 is_a: CHEBI:51689 [Term] id: CHEBI:798 name: 19-hydroxytestosterone def: "A 19-hydroxy steroid that has formula C19H28O3." [] synonym: "17beta,19-dihydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta,19-Dihydroxyandrost-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "19-Hydroxytestosterone" EXACT [KEGG COMPOUND:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLTCTXBDDHSLCS-KOUJMVCDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2126-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C05294 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020070 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:36842 [Term] id: CHEBI:60297 name: testosterone 3-(O-carboxymethyl)oxime def: "The oxime O-ether formed from testosterone and (aminooxy)acetic acid." [] synonym: "testosterone-3-CMO" RELATED [ChEBI:] synonym: "{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H31NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYLVWGBLQNNAW-ZKHIMWLXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" xref: Beilstein:2227100 "Beilstein Registry Number" is_a: CHEBI:36816 relationship: has_functional_parent CHEBI:17347 [Term] id: CHEBI:60293 name: testosterone (E)-3-(O-carboxymethyl)oxime def: "The E (anti) isomer of testosterone 3-(O-carboxymethyl)oxime." [] synonym: "anti-testosterone-3-CMO" RELATED [ChEBI:] synonym: "({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-testosterone-3-CMO" RELATED [ChEBI:] synonym: "testosterone (anti)-3-(O-carboxymethyl)oxime" RELATED [ChEBI:] synonym: "C21H31NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14+/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYLVWGBLQNNAW-UVTKPVMCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" xref: Beilstein:2227100 "Beilstein Registry Number" is_a: CHEBI:60297 [Term] id: CHEBI:60294 name: testosterone (Z)-3-(O-carboxymethyl)oxime def: "The Z (anti) isomer of testosterone 3-(O-carboxymethyl)oxime." [] synonym: "(Z)-testosterone-3-CMO" RELATED [ChEBI:] synonym: "({[(3Z)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "syn-testosterone-3-CMO" RELATED [ChEBI:] synonym: "C21H31NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14-/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYLVWGBLQNNAW-VLXQCQHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10400384 "PubMed citation" xref: Beilstein:2422114 "Beilstein Registry Number" is_a: CHEBI:60297 [Term] id: CHEBI:34477 name: 6beta-hydroxytestosterone alt_id: CHEBI:63819 def: "A 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position." [] synonym: "6beta,17beta-Dihydroxyandrost-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "(6beta,17beta)-6,17-dihydroxyandrost-4-en-3-one" RELATED [IUPAC:] synonym: "4-androsten-6beta,17beta-diol-3-one" RELATED [ChEBI:] synonym: "6beta-Hydroxytestosterone" EXACT [KEGG COMPOUND:] synonym: "6beta,17beta-dihydroxy-4-androsten-3-one" RELATED [ChEBI:] synonym: "6beta,17beta-dihydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSEGWEUVSZRCBC-ZVBLRVHNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2625776 "Reaxys Registry Number" xref: LIPID MAPS:LMST02020054 "LIPID MAPS instance" xref: ChemIDplus:62-99-7 "CAS Registry Number" xref: HMDB:HMDB06259 "HMDB" xref: KEGG COMPOUND:62-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C14497 "KEGG COMPOUND" is_a: CHEBI:35343 is_a: CHEBI:47788 is_a: CHEBI:50113 is_a: CHEBI:50402 relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:36851 [Term] id: CHEBI:34859 name: mytatrienediol def: "A 16beta-hydroxy steroid that has formula C20H28O3." [] synonym: "16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol" RELATED [KEGG COMPOUND:] synonym: "17-alpha-Methylestriol 3-methyl ether" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Mytatrienediol" EXACT [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOVXZFCPCSVSEM-NADOGSGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C14242 "KEGG COMPOUND" xref: KEGG COMPOUND:5108-94-1 "CAS Registry Number" is_a: CHEBI:17354 is_a: CHEBI:35343 relationship: has_parent_hydride CHEBI:23966 [Term] id: CHEBI:7627 name: norethisterone def: "A 17beta-hydroxy steroid that has formula C20H26O2." [] synonym: "Primolut-N" RELATED [KEGG DRUG:] synonym: "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "norethisterone" RELATED INN [KEGG DRUG:] synonym: "17alpha-ethinyl-19-nortestosterone" RELATED [NIST Chemistry WebBook:] synonym: "norethisterone" RELATED INN [ChEBI:] synonym: "19-Norethisterone" RELATED [KEGG COMPOUND:] synonym: "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Camila" RELATED BRAND_NAME [KEGG DRUG:] synonym: "19-nor-17alpha-ethynyltestosterone" RELATED [NIST Chemistry WebBook:] synonym: "noretisterona" RELATED INN [ChemIDplus:] synonym: "Micronor" RELATED [KEGG DRUG:] synonym: "Norethindrone" RELATED [KEGG COMPOUND:] synonym: "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "17-ethynyl-17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-estren-17alpha-ethynyl-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-ethinylestra-4-en-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "norethisteronum" RELATED INN [ChemIDplus:] synonym: "Norethisteron" RELATED [ChemIDplus:] synonym: "C20H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:68-22-4 "CAS Registry Number" xref: ChemIDplus:68-22-4 "CAS Registry Number" xref: Patent:US2744122 "Patent" xref: KEGG DRUG:D00182 "KEGG DRUG" xref: LIPID MAPS:LMST02030097 "LIPID MAPS instance" xref: Wikipedia:Norethindrone "Wikipedia" xref: DrugBank:DB00717 "DrugBank" xref: ChEMBL:1151171 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05028 "KEGG COMPOUND" xref: KEGG COMPOUND:68-22-4 "CAS Registry Number" xref: Patent:US2849462 "Patent" xref: ChemIDplus:1915671 "Beilstein Registry Number" is_a: CHEBI:35343 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:23966 relationship: has_role CHEBI:49326 [Term] id: CHEBI:4315 name: danazol alt_id: CHEBI:505364 alt_id: CHEBI:554019 def: "A 17beta-hydroxy steroid that has formula C22H27NO2." [] synonym: "Cyclomen" RELATED BRAND_NAME [DrugBank:] synonym: "danazol" RELATED INN [KEGG DRUG:] synonym: "danazolum" RELATED INN [ChemIDplus:] synonym: "Danocrine" RELATED BRAND_NAME [DrugBank:] synonym: "[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27NO2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00289 "KEGG DRUG" xref: DrugBank:DB01406 "DrugBank" xref: Beilstein:4851114 "Beilstein Registry Number" xref: Wikipedia:Danazol "Wikipedia" xref: ChemIDplus:17230-88-5 "CAS Registry Number" xref: Patent:US3135743 "Patent" xref: Patent:GB905844 "Patent" xref: ChEMBL:17929794 "PubMed citation" xref: ChEMBL:18834112 "PubMed citation" relationship: has_role CHEBI:50751 is_a: CHEBI:35343 relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:4453 name: desogestrel def: "A 17beta-hydroxy steroid that has formula C22H30O." [] synonym: "desogestrelum" RELATED INN [ChEBI:] synonym: "desogestrel" RELATED INN [ChEBI:] synonym: "13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol" RELATED [ChemIDplus:] synonym: "17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cerazette" RELATED BRAND_NAME [DrugBank:] synonym: "desogestrel" RELATED INN [ChEBI:] synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2361120 "Patent" xref: DrugBank:DB00304 "DrugBank" xref: Beilstein:5094648 "Beilstein Registry Number" xref: Patent:US3927046 "Patent" xref: LIPID MAPS:LMST02030104 "LIPID MAPS instance" xref: KEGG COMPOUND:C07629 "KEGG COMPOUND" xref: KEGG DRUG:D02367 "KEGG DRUG" xref: ChemIDplus:54024-22-5 "CAS Registry Number" xref: ChEMBL:529174 "ChEMBL COMPOUND" xref: Wikipedia:Desogestrel "Wikipedia" relationship: has_role CHEBI:49323 is_a: CHEBI:35343 relationship: has_role CHEBI:59826 [Term] id: CHEBI:50777 name: etonogestrel def: "A 17beta-hydroxy steroid that has formula C22H28O2." [] synonym: "3-Ketodesogestrel" RELATED [ChemIDplus:] synonym: "etonogestrelum" RELATED INN [ChEBI:] synonym: "17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "etonogestrel" RELATED INN [IUPAC:] synonym: "etonogestrel" RELATED INN [ChEBI:] synonym: "3-Oxodesogestrel" RELATED [ChemIDplus:] synonym: "Implanon" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP51762 "Patent" xref: Patent:US4371529 "Patent" xref: ChEMBL:528747 "ChEMBL COMPOUND" xref: DrugBank:DB00294 "DrugBank" xref: ChemIDplus:54048-10-1 "CAS Registry Number" xref: Beilstein:4237530 "Beilstein Registry Number" xref: KEGG DRUG:D04104 "KEGG DRUG" relationship: has_role CHEBI:49323 is_a: CHEBI:47788 is_a: CHEBI:35343 is_a: CHEBI:47909 relationship: has_role CHEBI:59826 [Term] id: CHEBI:34838 name: metholone def: "An anabolic androgenic steroid that has formula C20H32O2." [] synonym: "Dromostanolone" RELATED [KEGG COMPOUND:] synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one" RELATED [KEGG COMPOUND:] synonym: "2alpha-Methyldihydrotestosterone" RELATED [ChemIDplus:] synonym: "drostanolonum" RELATED INN [ChemIDplus:] synonym: "Medrotestron" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydro-2alpha-methyltestosterone" RELATED [ChemIDplus:] synonym: "drostanolona" RELATED INN [ChemIDplus:] synonym: "drostanolone" RELATED INN [ChemIDplus:] synonym: "Metholone" EXACT [KEGG COMPOUND:] synonym: "Medrosteron" RELATED [ChemIDplus:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3118915 "Patent" xref: DrugBank:DB00858 "DrugBank" xref: Wikipedia:Dromostanolone "Wikipedia" xref: KEGG COMPOUND:C14605 "KEGG COMPOUND" xref: ChemIDplus:58-19-5 "CAS Registry Number" xref: Beilstein:3120305 "Beilstein Registry Number" xref: ChEMBL:553580 "ChEMBL COMPOUND" is_a: CHEBI:47788 is_a: CHEBI:35343 is_a: CHEBI:50786 [Term] id: CHEBI:31523 name: dromostanolone propionate def: "A steroid ester that has formula C23H36O3." [] synonym: "Blackburn Compound" RELATED [DrugBank:] synonym: "2alpha-methyl-3-oxo-5alpha-androstan-17beta-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Drostanolone propionate" RELATED [ChemIDplus:] synonym: "2MDTP" RELATED [ChemIDplus:] synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one propionate" RELATED [ChemIDplus:] synonym: "Testosterone, 4,5alpha-dihydro-2alpha-methyl-, propionate" RELATED [ChemIDplus:] synonym: "2alpha-Methyl-4,5-dihydrotestosterone propionate" RELATED [ChemIDplus:] synonym: "2M-DHTP" RELATED [ChemIDplus:] synonym: "Medrotestrone propanoate" RELATED [ChemIDplus:] synonym: "Medrotestrone propionate" RELATED [ChemIDplus:] synonym: "C23H36O3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTIQUSPUUHHEH-UXOVVSIBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3161958 "Beilstein Registry Number" xref: DrugBank:DB00858 "DrugBank" xref: ChEMBL:774999 "ChEMBL COMPOUND" xref: ChemIDplus:521-12-0 "CAS Registry Number" xref: KEGG DRUG:D01534 "KEGG DRUG" is_a: CHEBI:47880 relationship: has_functional_parent CHEBI:34838 relationship: has_role CHEBI:35610 [Term] id: CHEBI:7466 name: nandrolone def: "A 17beta-hydroxy steroid that has formula C18H26O2." [] synonym: "(17beta)-17-hydroxyestr-4-en-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:] synonym: "19-Norandrostenolone" RELATED [ChemIDplus:] synonym: "4-estren-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "19-Nortestosterone" RELATED [ChemIDplus:] synonym: "17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Nandrolone" EXACT [KEGG COMPOUND:] synonym: "17beta-hydroxy-19-nor-4-androsten-3-one" RELATED [ChemIDplus:] synonym: "C18H26O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07254 "KEGG COMPOUND" xref: ChemIDplus:434-22-0 "CAS Registry Number" xref: Gmelin:1228044 "Gmelin Registry Number" xref: Wikipedia:Nandrolone "Wikipedia" xref: KEGG COMPOUND:434-22-0 "CAS Registry Number" xref: Beilstein:4690380 "Beilstein Registry Number" xref: Beilstein:2055849 "Beilstein Registry Number" xref: ChEMBL:142013 "ChEMBL COMPOUND" xref: DrugBank:DB00984 "DrugBank" relationship: has_role CHEBI:36413 relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:47788 is_a: CHEBI:35343 [Term] id: CHEBI:5120 name: fluoxymesterone def: "An anabolic androgenic steroid that has formula C20H29FO3." [] synonym: "fluoxymesterone" RELATED INN [ChemIDplus:] synonym: "fluoxymesterone" RELATED INN [ChEBI:] synonym: "fluoxymesteronum" RELATED INN [ChEBI:] synonym: "17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone" RELATED [ChemIDplus:] synonym: "9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:] synonym: "fluoximesterona" RELATED INN [ChEBI:] synonym: "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-" RELATED [ChemIDplus:] synonym: "9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone" RELATED [ChemIDplus:] synonym: "C20H29FO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLRFCQOZQXIBAB-RBZZARIASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020025 "LIPID MAPS instance" xref: Beilstein:2008796 "Beilstein Registry Number" xref: KEGG DRUG:D00327 "KEGG DRUG" xref: ChEMBL:477718 "ChEMBL COMPOUND" xref: DrugBank:DB01185 "DrugBank" xref: Patent:US2813881 "Patent" xref: Wikipedia:Fluoxymesterone "Wikipedia" xref: ChemIDplus:76-43-7 "CAS Registry Number" is_a: CHEBI:50786 relationship: has_role CHEBI:35610 is_a: CHEBI:35343 is_a: CHEBI:35346 is_a: CHEBI:50830 is_a: CHEBI:47909 [Term] id: CHEBI:6443 name: levonorgestrel def: "A 17beta-hydroxy steroid that has formula C21H28O2." [] synonym: "Mirena" RELATED BRAND_NAME [DrugBank:] synonym: "levonorgestrel" RELATED INN [ChemIDplus:] synonym: "Microval" RELATED BRAND_NAME [DrugBank:] synonym: "13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-18-homo-19-nortestosterone" RELATED [ChemIDplus:] synonym: "18-Methyl-17-alpha-ethynyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Plan B" RELATED BRAND_NAME [DrugBank:] synonym: "levonorgestrelum" RELATED INN [ChEBI:] synonym: "13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol" RELATED [ChemIDplus:] synonym: "18-Methylnorethisterone" RELATED [ChemIDplus:] synonym: "Microluton" RELATED BRAND_NAME [DrugBank:] synonym: "Microlut" RELATED BRAND_NAME [ChEBI:] synonym: "NorLevo" RELATED BRAND_NAME [DrugBank:] synonym: "levonorgestrel" RELATED INN [ChEBI:] synonym: "17-alpha-Ethynyl-13-ethyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "17-Ethynyl-18-methyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "Jadelle" RELATED BRAND_NAME [DrugBank:] synonym: "Levonelle" RELATED BRAND_NAME [DrugBank:] synonym: "Levonova" RELATED BRAND_NAME [DrugBank:] synonym: "Postinor" RELATED BRAND_NAME [DrugBank:] synonym: "(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one" RELATED [ChemIDplus:] synonym: "17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:] synonym: "Levonorgestrel" EXACT [KEGG COMPOUND:] synonym: "d(-)-Norgestrel" RELATED [ChEBI:] synonym: "13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one" RELATED [ChemIDplus:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08149 "KEGG COMPOUND" xref: ChemIDplus:797-63-7 "CAS Registry Number" xref: KEGG DRUG:D00950 "KEGG DRUG" xref: Beilstein:6067808 "Beilstein Registry Number" xref: DrugBank:DB00367 "DrugBank" xref: LIPID MAPS:LMST02030119 "LIPID MAPS instance" xref: Patent:BE623844 "Patent" xref: Patent:US3959322 "Patent" relationship: has_role CHEBI:49323 is_a: CHEBI:35343 relationship: is_enantiomer_of CHEBI:50900 relationship: has_functional_parent CHEBI:7630 is_a: CHEBI:47909 relationship: has_role CHEBI:59826 [Term] id: CHEBI:34584 name: boldenone def: "An anabolic androgenic steroid that has formula C19H26O2." [] synonym: "boldenona" RELATED INN [ChEBI:] synonym: "boldenonum" RELATED INN [ChEBI:] synonym: "Boldenone" EXACT [KEGG COMPOUND:] synonym: "17beta-Boldenone" RELATED [KEGG COMPOUND:] synonym: "boldenone" RELATED INN [ChEBI:] synonym: "1,2-Didehydrotestosterone" RELATED [ChemIDplus:] synonym: "1,4-Androstadien-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "boldenone" RELATED INN [ChEBI:] synonym: "(17beta)-17-hydroxyandrosta-1,4-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dehydrotestosterone" RELATED [ChemIDplus:] synonym: "C19H26O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIHSRDYCUFFLA-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07536 "KEGG DRUG" xref: Patent:US2875196 "Patent" xref: ChemIDplus:846-48-0 "CAS Registry Number" xref: Beilstein:2625467 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020018 "LIPID MAPS instance" xref: KEGG COMPOUND:C14502 "KEGG COMPOUND" xref: Patent:US2837464 "Patent" is_a: CHEBI:47788 is_a: CHEBI:35343 is_a: CHEBI:50786 [Term] id: CHEBI:7820 name: oxandrolone def: "An oxa-steroid that has formula C19H30O3." [] synonym: "oxandrolona" RELATED INN [ChemIDplus:] synonym: "Oxandrolone" EXACT [KEGG COMPOUND:] synonym: "17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "oxandrolonum" RELATED INN [ChemIDplus:] synonym: "oxandrolone" RELATED INN [KEGG DRUG:] synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSLJIVKCVHQPLV-PEMPUTJUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Oxandrolone "Wikipedia" xref: DrugBank:DB00621 "DrugBank" xref: Beilstein:5480667 "Beilstein Registry Number" xref: KEGG DRUG:D00462 "KEGG DRUG" xref: ChEMBL:774387 "ChEMBL COMPOUND" is_a: CHEBI:47788 is_a: CHEBI:50917 is_a: CHEBI:35343 is_a: CHEBI:50786 [Term] id: CHEBI:32223 name: tibolone def: "Estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis." [] synonym: "tibolona" RELATED INN [ChemIDplus:] synonym: "(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one" RELATED [ChEBI:] synonym: "17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one" RELATED [ChemIDplus:] synonym: "tibolonum" RELATED INN [ChemIDplus:] synonym: "(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:] synonym: "tibolone" RELATED INN [ChemIDplus:] synonym: "(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDGZWOAQTVYBX-XOINTXKNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3340279 "Patent" xref: KEGG DRUG:D01639 "KEGG DRUG" xref: Patent:US3475465 "Patent" xref: ChemIDplus:5630-53-5 "CAS Registry Number" is_a: CHEBI:35343 relationship: has_role CHEBI:51060 relationship: has_role CHEBI:50646 [Term] id: CHEBI:379896 name: 17beta-hydroxy-17-methylestra-4,9,11-trien-3-one alt_id: CHEBI:45313 alt_id: CHEBI:59645 def: "A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors." [] synonym: "metribolonum" RELATED INN [ChemIDplus:] synonym: "metribolone" RELATED INN [ChemIDplus:] synonym: "17-methyloestra-4,9,11-trien-3-one,17beta-ol" RELATED [ChEBI:] synonym: "Methyltrienolone" RELATED [ChemIDplus:] synonym: "metribolona" RELATED INN [ChemIDplus:] synonym: "17alpha-Methyltrienolone" RELATED [ChemIDplus:] synonym: "R1881" RELATED [ChEBI:] synonym: "R1881 (synthetic androgen)" RELATED [ChEBI:] synonym: "17beta-hydroxy-17-methylestra-4,9,11-trien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCCIJQPRIXGQOE-XWSJACJDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2626053 "Beilstein Registry Number" xref: ChemIDplus:965-93-5 "CAS Registry Number" xref: CiteXplore:17077481 "PubMed citation" xref: Patent:NL6401555 "Patent" xref: PDBeChem:R18 "PDBeChem" is_a: CHEBI:50113 is_a: CHEBI:50786 is_a: CHEBI:35343 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:23966 [Term] id: CHEBI:59714 name: Delta(1)-dihydrotestosterone def: "An anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug." [] synonym: "17beta-hydroxy-5alpha-androst-1-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-dihydrotestosterone" EXACT [DrugBank:] synonym: "1-testosterone" RELATED [DrugBank:] synonym: "17beta-hydroxy-5alpha-androst-1-en-3-one" RELATED [KEGG COMPOUND:] synonym: "5alpha-androst-1-en-17beta-ol-3-one" RELATED [ChEBI:] synonym: "(5alpha,17beta)-hydroxyandrost-1-en-3-one" RELATED [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJCFMUGMSVJBG-ABEVXSGRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15377 "KEGG COMPOUND" xref: DrugBank:DB01481 "DrugBank" xref: Beilstein:2220746 "Beilstein Registry Number" is_a: CHEBI:50786 relationship: has_role CHEBI:36413 is_a: CHEBI:35343 is_a: CHEBI:47788 [Term] id: CHEBI:763 name: algestone def: "A 16alpha-hydroxy steroid that has formula C21H30O4." [] synonym: "algestonum" RELATED INN [ChemIDplus:] synonym: "algestona" RELATED INN [ChemIDplus:] synonym: "16alpha,17-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Algestone" EXACT [KEGG COMPOUND:] synonym: "algestone" RELATED INN [ChemIDplus:] synonym: "Alphasone" RELATED [ChemIDplus:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXDWHYOBSJTRJU-SRWWVFQWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:595-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C06391 "KEGG COMPOUND" xref: KEGG COMPOUND:595-77-7 "CAS Registry Number" xref: Beilstein:3165175 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:16799 is_a: CHEBI:36838 is_a: CHEBI:61313 [Term] id: CHEBI:49320 name: algestone acetonide def: "A cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone." [] synonym: "16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17alpha-Isopropylidenedioxyprogesterone" RELATED [ChemIDplus:] synonym: "Alphasone acetonide" RELATED [ChemIDplus:] synonym: "16alpha,17-(Isopropylidenedioxy)progesterone" RELATED [ChemIDplus:] synonym: "C24H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSWBQIAZNGURQV-WTBIUSKOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02808 "KEGG DRUG" xref: Beilstein:50827 "Beilstein Registry Number" xref: ChemIDplus:4968-09-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:763 relationship: has_role CHEBI:35472 is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:59779 [Term] id: CHEBI:34168 name: 16alpha,17alpha-dihydroxyprogesterone acetophenide def: "A 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone." [] synonym: "16alpha,17alpha-Dihydroxyprogesterone acetophenide" EXACT [KEGG COMPOUND:] synonym: "16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H36O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBKIEXBQNRDNL-BXXPAUNWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15468901 "Reaxys Registry Number" xref: KEGG COMPOUND:1179-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C14674 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:763 is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:59779 [Term] id: CHEBI:49327 name: algestone acetophenide alt_id: CHEBI:49321 def: "A 16alpha,17alpha-dihydroxyprogesterone acetophenide that has formula C29H36O4." [] synonym: "16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Alphasone acetophenide" RELATED [ChemIDplus:] synonym: "Deladroxone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C29H36O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBKIEXBQNRDNL-FVCOMRFXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24356-94-3 "CAS Registry Number" xref: KEGG DRUG:D02809 "KEGG DRUG" is_a: CHEBI:34168 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:49326 [Term] id: CHEBI:50901 name: LD-norgestrel is_a: CHEBI:47788 is_a: CHEBI:36838 [Term] id: CHEBI:7630 name: norgestrel def: "A 17-hydroxy steroid that has formula C21H28O2." [] synonym: "17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "norgestrel" RELATED INN [ChEBI:] synonym: "Methylnorethindrone" RELATED [ChemIDplus:] synonym: "Norgestrel" EXACT [KEGG COMPOUND:] synonym: "norgestrelum" RELATED INN [ChEBI:] synonym: "LD norgestrel" RELATED [ChemIDplus:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6533-00-2 "CAS Registry Number" xref: DrugBank:DB00506 "DrugBank" xref: KEGG COMPOUND:C08153 "KEGG COMPOUND" xref: KEGG DRUG:D00954 "KEGG DRUG" xref: Beilstein:4149572 "Beilstein Registry Number" xref: Patent:BE623844 "Patent" xref: Patent:US3959322 "Patent" is_a: CHEBI:36838 is_a: CHEBI:47788 [Term] id: CHEBI:36840 name: 16-hydroxy steroid synonym: "16-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:16799 name: 16alpha-hydroxy steroid alt_id: CHEBI:11333 alt_id: CHEBI:778 alt_id: CHEBI:13584 alt_id: CHEBI:19165 synonym: "16alpha-hydroxysteroid" RELATED [UniProt:] synonym: "16alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "16alpha-hydroxy steroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01090 "KEGG COMPOUND" is_a: CHEBI:36840 [Term] id: CHEBI:27582 name: 16alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:774 alt_id: CHEBI:19162 def: "A 16alpha-hydroxy steroid that has formula C19H26O3." [] synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "4-Androsten-16alpha-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "4-androsten-16alpha-ol-3,17-dione" RELATED [ChEBI:] synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSBCZTXGVMMZOT-NBBHSKLNSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020065 "LIPID MAPS instance" xref: KEGG COMPOUND:C05140 "KEGG COMPOUND" xref: KEGG COMPOUND:63-02-5 "CAS Registry Number" is_a: CHEBI:16799 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:15826 name: 16alpha-hydroxyprogesterone alt_id: CHEBI:19164 alt_id: CHEBI:777 alt_id: CHEBI:11332 def: "A 16alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "16alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16-alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "16alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOVNYFVWYTXDRE-RMWFXKKMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3105361 "Beilstein Registry Number" xref: KEGG COMPOUND:C03748 "KEGG COMPOUND" xref: KEGG COMPOUND:438-07-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:16799 [Term] id: CHEBI:776 name: 16alpha-hydroxyestrone alt_id: CHEBI:60497 def: "The 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite." [] synonym: "3,16alpha-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "estra-1,3,5(10)-triene-3,16alpha-diol-17-one" RELATED [ChEBI:] synonym: "16alpha-Hydroxyestrone" EXACT [KEGG COMPOUND:] synonym: "3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one" RELATED [ChEBI:] synonym: "16 alpha OHE" RELATED [ChEBI:] synonym: "3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one" RELATED [ChemIDplus:] synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPOCIZJTELRQMF-QFXBJFAPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:566-76-7 "CAS Registry Number" xref: ChEMBL:796070 "ChEMBL COMPOUND" xref: CiteXplore:3621671 "PubMed citation" xref: LIPID MAPS:LMST02010034 "LIPID MAPS instance" xref: KEGG COMPOUND:C05300 "KEGG COMPOUND" xref: Beilstein:3214335 "Beilstein Registry Number" xref: ChemIDplus:566-76-7 "CAS Registry Number" is_a: CHEBI:16799 relationship: has_functional_parent CHEBI:17263 [Term] id: CHEBI:17354 name: 16beta-hydroxy steroid alt_id: CHEBI:19166 alt_id: CHEBI:11334 alt_id: CHEBI:779 synonym: "16beta-hydroxy steroids" RELATED [ChEBI:] synonym: "16beta-hydroxysteroid" RELATED [UniProt:] synonym: "16beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03050 "KEGG COMPOUND" is_a: CHEBI:36840 [Term] id: CHEBI:36841 name: 11-hydroxy steroid synonym: "11-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:19129 name: 11alpha-hydroxy steroid synonym: "11alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36841 [Term] id: CHEBI:16076 name: 11alpha-hydroxyprogesterone alt_id: CHEBI:731 alt_id: CHEBI:19128 alt_id: CHEBI:11315 def: "A 11alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "(11alpha)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pregnen-11alpha-ol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFZHCUBIASXHPK-QJSKAATBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2224223 "Beilstein Registry Number" xref: ChEMBL:1087130 "ChEMBL COMPOUND" xref: ChemIDplus:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C03747 "KEGG COMPOUND" xref: NIST Chemistry WebBook:80-75-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:19129 is_a: CHEBI:47909 is_a: CHEBI:36885 [Term] id: CHEBI:35346 name: 11beta-hydroxy steroid alt_id: CHEBI:13774 alt_id: CHEBI:738 alt_id: CHEBI:19134 synonym: "11beta-hydroxy steroids" RELATED [ChEBI:] synonym: "an 11beta-hydroxysteroid" RELATED [UniProt:] synonym: "11beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "11beta-hydroxysteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01058 "KEGG COMPOUND" is_a: CHEBI:36841 [Term] id: CHEBI:27967 name: 11beta-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:736 alt_id: CHEBI:19132 def: "An androstanoid that has formula C19H26O3." [] synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "4-Androsten-11beta-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "Androst-4-ene-3,17-dione-11beta-ol" RELATED [KEGG COMPOUND:] synonym: "4-androsten-11beta-ol-3,17-dione" RELATED [ChEBI:] synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSCUHXPGYUMQEX-KCZNZURUSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020066 "LIPID MAPS instance" xref: KEGG COMPOUND:C05284 "KEGG COMPOUND" xref: KEGG COMPOUND:382-44-5 "CAS Registry Number" is_a: CHEBI:35346 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:27584 name: aldosterone alt_id: CHEBI:40919 alt_id: CHEBI:2563 alt_id: CHEBI:22306 def: "A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney." [] synonym: "aldosterone" EXACT [UniProt:] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [NIST Chemistry WebBook:] synonym: "(+)-aldosterone" RELATED [NIST Chemistry WebBook:] synonym: "ALDOSTERONE" EXACT [PDBeChem:] synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" RELATED [KEGG COMPOUND:] synonym: "Aldosterone" EXACT [KEGG COMPOUND:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030026 "LIPID MAPS instance" xref: Wikipedia:Aldosterone "Wikipedia" xref: ChemIDplus:3224996 "Beilstein Registry Number" xref: NIST Chemistry WebBook:52-39-1 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: ChEMBL:111212 "ChEMBL COMPOUND" xref: PDBeChem:AS4 "PDBeChem" xref: KEGG COMPOUND:C01780 "KEGG COMPOUND" xref: KEGG COMPOUND:52-39-1 "CAS Registry Number" xref: ChemIDplus:52-39-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:36887 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:64600 is_a: CHEBI:25354 [Term] id: CHEBI:30834 name: aldosterone hemiacetal def: "A 3-oxo steroid that has formula C21H28O5." [] synonym: "18xi,21-dihydroxy-11beta,18-epoxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [JCBN:] synonym: "aldosterone" RELATED [JCBN:] synonym: "11beta,18-epoxy-18,21-dihydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "3,20-Diketo-11-beta,18-oxido-4-pregnene-18,21-diol" RELATED [ChemIDplus:] synonym: "11beta,18-epoxy-18xi-hydroxypregn-4-ene-3,20-dione" RELATED [JCBN:] synonym: "C21H28O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQBHBRVKLEOEI-UBWIUKTRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6251-69-0 "CAS Registry Number" xref: Beilstein:1329990 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27584 is_a: CHEBI:47788 [Term] id: CHEBI:16827 name: corticosterone alt_id: CHEBI:41361 alt_id: CHEBI:3891 alt_id: CHEBI:19131 alt_id: CHEBI:14022 alt_id: CHEBI:57911 def: "Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands." [] synonym: "(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "corticosterone" EXACT [UniProt:] synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,21-dihydroxyprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "17-deoxycortisol" RELATED [ChemIDplus:] synonym: "CORTICOSTERONE" EXACT [PDBeChem:] synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Kendall's compound B" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance H" RELATED [KEGG COMPOUND:] synonym: "Corticosterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:50-22-6 "CAS Registry Number" xref: Wikipedia:Corticosterone "Wikipedia" xref: ChEMBL:282165 "ChEMBL COMPOUND" xref: ChemIDplus:2339601 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: PDBeChem:C0R "PDBeChem" xref: KEGG COMPOUND:50-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C02140 "KEGG COMPOUND" xref: ChemIDplus:50-22-6 "CAS Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:61313 is_a: CHEBI:24261 [Term] id: CHEBI:16973 name: 11-deoxycorticosterone alt_id: CHEBI:11314 alt_id: CHEBI:19123 alt_id: CHEBI:713 alt_id: CHEBI:39642 def: "A mineralocorticoid that has formula C21H30O3." [] synonym: "21-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "Kendall's desoxy compound B" RELATED [ChemIDplus:] synonym: "Reichstein's substance Q" RELATED [NIST Chemistry WebBook:] synonym: "4-pregnen-21-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "desoxycortone" RELATED [ChemIDplus:] synonym: "Deoxycorticosterone" RELATED [KEGG COMPOUND:] synonym: "DOC" RELATED [KEGG COMPOUND:] synonym: "11-Deoxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "21-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Cortexone" RELATED [KEGG COMPOUND:] synonym: "DESOXYCORTICOSTERONE" RELATED [PDBeChem:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2062123 "Beilstein Registry Number" xref: ChemIDplus:64-85-7 "CAS Registry Number" xref: Wikipedia:Desoxycorticosterone "Wikipedia" xref: LIPID MAPS:LMST02030087 "LIPID MAPS instance" xref: NIST Chemistry WebBook:64-85-7 "CAS Registry Number" xref: ChEMBL:519448 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03205 "KEGG COMPOUND" xref: KEGG COMPOUND:64-85-7 "CAS Registry Number" xref: PDBeChem:1CA "PDBeChem" is_a: CHEBI:25354 relationship: has_functional_parent CHEBI:16827 is_a: CHEBI:47909 is_a: CHEBI:36885 is_a: CHEBI:35344 [Term] id: CHEBI:16485 name: 18-hydroxycorticosterone alt_id: CHEBI:19177 alt_id: CHEBI:795 alt_id: CHEBI:11343 alt_id: CHEBI:57789 def: "A 18-hydroxy steroid that has formula C21H30O5." [] synonym: "11beta,18,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "18-hydroxycorticosterone" EXACT [UniProt:] synonym: "18-Hydroxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02030091 "LIPID MAPS instance" xref: KEGG COMPOUND:561-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01124 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16827 is_a: CHEBI:36855 [Term] id: CHEBI:28247 name: 11beta-hydroxyprogesterone alt_id: CHEBI:19133 alt_id: CHEBI:737 def: "A 11beta-hydroxy steroid that has formula C21H30O3." [] synonym: "(11beta)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "21-deoxycorticosterone" RELATED [ChemIDplus:] synonym: "11beta-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFZHCUBIASXHPK-ATWVFEABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2062114 "Beilstein Registry Number" xref: ChemIDplus:600-57-7 "CAS Registry Number" xref: KEGG COMPOUND:600-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C05498 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:35346 [Term] id: CHEBI:3207 name: budesonide def: "A glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis." [] synonym: "budesonide" RELATED INN [KEGG DRUG:] synonym: "11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "C25H34O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOVIALXJUBGFJZ-KWVAZRHASA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2323215 "Patent" xref: KEGG DRUG:D00246 "KEGG DRUG" xref: KEGG DRUG:51333-22-3 "CAS Registry Number" xref: Patent:US3929768 "Patent" xref: DrugBank:DB01222 "DrugBank" xref: ChemIDplus:51333-22-3 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" xref: Wikipedia:Budesonide "Wikipedia" xref: ChEMBL:413314 "ChEMBL COMPOUND" is_a: CHEBI:36699 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:24261 relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:31199 name: amcinonide def: "A corticosteroid that has formula C28H35FO7." [] synonym: "16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "amcinonide" RELATED INN [ChEBI:] synonym: "Triamcinolonacetatcyclopentanonid" RELATED [ChemIDplus:] synonym: "amcinonida" RELATED INN [ChEBI:] synonym: "amcinonidum" RELATED INN [ChEBI:] synonym: "C28H35FO7" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILKJAFIWWBXGDU-MOGDOJJUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01387 "KEGG DRUG" xref: Patent:DE2437847 "Patent" xref: ChemIDplus:51022-69-6 "CAS Registry Number" xref: Wikipedia:Amcinonide "Wikipedia" xref: DrugBank:DB00288 "DrugBank" xref: ChEMBL:774683 "ChEMBL COMPOUND" is_a: CHEBI:50858 relationship: has_parent_hydride CHEBI:8386 relationship: has_role CHEBI:35472 is_a: CHEBI:35346 is_a: CHEBI:47788 is_a: CHEBI:50830 [Term] id: CHEBI:59582 name: clocortolone def: "16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders." [] synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione" RELATED [ChEBI:] synonym: "9-chloro-6alpha-fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione" RELATED [ChEBI:] synonym: "clocortolona" RELATED INN [ChemIDplus:] synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "clocortolonum" RELATED INN [ChemIDplus:] synonym: "clocortolone" RELATED INN [ChemIDplus:] synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMTMADLUXIRMGX-RFPWEZLHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:4828-27-7 "CAS Registry Number" xref: Patent:NL6412708 "Patent" xref: DrugBank:DB00838 "DrugBank" xref: ChEMBL:775317 "ChEMBL COMPOUND" xref: Patent:DE2011559 "Patent" xref: ChemIDplus:4828-27-7 "CAS Registry Number" xref: Patent:US3729495 "Patent" xref: Wikipedia:Clocortolone "Wikipedia" xref: KEGG DRUG:D07719 "KEGG DRUG" xref: Beilstein:6318064 "Beilstein Registry Number" is_a: CHEBI:47909 is_a: CHEBI:24261 relationship: has_role CHEBI:35472 is_a: CHEBI:35346 is_a: CHEBI:35344 relationship: has_role CHEBI:59683 [Term] id: CHEBI:204734 name: desonide def: "Triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders." [] synonym: "11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "desonida" RELATED INN [ChemIDplus:] synonym: "11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "desonide" RELATED INN [ChemIDplus:] synonym: "16alpha,17alpha-isopropylidenedioxyprednisolone" RELATED [ChEBI:] synonym: "11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "desonidum" RELATED INN [ChemIDplus:] synonym: "(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-hydroxyprednisole-16,17-acetonide" RELATED [ChemIDplus:] synonym: "16alpha-hydroxyprednisolone-16alpha,17-acetonide" RELATED [ChEBI:] synonym: "desfluorotriamcinolone acetonide" RELATED [ChEBI:] synonym: "C24H32O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBGKWQHBNHJJPZ-LECWWXJVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2990401 "Patent" xref: Patent:US3536586 "Patent" xref: ChEMBL:6827553 "PubMed citation" xref: ChemIDplus:638-94-8 "CAS Registry Number" xref: ChEMBL:3783574 "PubMed citation" xref: KEGG DRUG:D03696 "KEGG DRUG" xref: Beilstein:56987 "Beilstein Registry Number" xref: DrugBank:DB01260 "DrugBank" xref: Patent:US3549498 "Patent" xref: Wikipedia:Desonide "Wikipedia" xref: KEGG DRUG:638-94-8 "CAS Registry Number" is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:50858 relationship: has_role CHEBI:35472 [Term] id: CHEBI:691037 name: desoximetasone def: "Dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis." [] synonym: "9-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "desoximetasone" RELATED INN [ChemIDplus:] synonym: "desoximetasonum" RELATED INN [ChemIDplus:] synonym: "9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone" RELATED [ChEBI:] synonym: "desoximetasona" RELATED INN [ChemIDplus:] synonym: "(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "desoxymethasone" RELATED [ChEBI:] synonym: "C22H29FO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWVSBHGCDBMOOT-IIEHVVJPSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Desoximetasone "Wikipedia" xref: Patent:FR1296544 "Patent" xref: DrugBank:DB00547 "DrugBank" xref: Beilstein:2228097 "Beilstein Registry Number" xref: Patent:US3099654 "Patent" xref: Patent:BE314196 "Patent" xref: Patent:US3232839 "Patent" xref: ChemIDplus:382-67-2 "CAS Registry Number" xref: KEGG DRUG:D03697 "KEGG DRUG" is_a: CHEBI:47909 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:37143 relationship: has_role CHEBI:35472 is_a: CHEBI:24261 relationship: has_role CHEBI:59683 [Term] id: CHEBI:36842 name: 19-hydroxy steroid synonym: "19-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:27576 name: 19-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:796 alt_id: CHEBI:19178 def: "A 19-hydroxy steroid that has formula C19H26O3." [] synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "19-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "19-hydroxyandrostenedione" RELATED [ChEBI:] synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGUHPTGEXRHMQQ-BGJMDTOESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020067 "LIPID MAPS instance" xref: KEGG COMPOUND:C05290 "KEGG COMPOUND" xref: KEGG COMPOUND:510-64-5 "CAS Registry Number" is_a: CHEBI:36842 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:36844 name: 7-hydroxy steroid synonym: "7-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36843 name: 7alpha-hydroxy steroid synonym: "7alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36844 [Term] id: CHEBI:27768 name: 7alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:2291 alt_id: CHEBI:20799 def: "An androstanoid that has formula C19H26O3." [] synonym: "7alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "7alpha-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFWLQMQUJQUZBD-TYHLISGHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3121416 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020071 "LIPID MAPS instance" xref: KEGG COMPOUND:C05296 "KEGG COMPOUND" is_a: CHEBI:36843 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:17899 name: 7alpha-hydroxycholest-4-en-3-one alt_id: CHEBI:58317 alt_id: CHEBI:20800 alt_id: CHEBI:2292 alt_id: CHEBI:12262 def: "A cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position." [] synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-Hydroxy-4-cholesten-3-one" RELATED [ChemIDplus:] synonym: "Cholest-4-en-7alpha-ol-3-one" RELATED [ChemIDplus:] synonym: "7alpha-Hydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030123 "LIPID MAPS instance" xref: ChemIDplus:3862-25-7 "CAS Registry Number" xref: KEGG COMPOUND:C05455 "KEGG COMPOUND" is_a: CHEBI:36843 is_a: CHEBI:47788 is_a: CHEBI:50401 [Term] id: CHEBI:28477 name: 7alpha,12alpha-dihydroxycholest-4-en-3-one alt_id: CHEBI:20797 alt_id: CHEBI:2289 def: "A cholestanoid that has formula C27H44O3." [] synonym: "4-cholesten-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPYXHJTHPHOMM-NIBOIBLTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030114 "LIPID MAPS instance" xref: KEGG COMPOUND:C05457 "KEGG COMPOUND" is_a: CHEBI:47788 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:50401 [Term] id: CHEBI:2290 name: 7alpha-hydroxy-5beta-cholestan-3-one def: "A 7alpha-hydroxy steroid that has formula C27H46O2." [] synonym: "7alpha-Hydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "5beta-cholestan-7alpha-ol-3-one" RELATED [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWOOALPDOJHOPO-YREUSXKVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05451 "KEGG COMPOUND" xref: Beilstein:3159830 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030112 "LIPID MAPS instance" xref: Beilstein:2300476 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36843 is_a: CHEBI:47788 [Term] id: CHEBI:2288 name: 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one def: "A 12alpha-hydroxy steroid that has formula C27H46O3." [] synonym: "5beta-cholestane-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "7alpha,12alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHVQPBXBALLUDF-QORHGLQKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3163548 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030113 "LIPID MAPS instance" xref: KEGG COMPOUND:C05453 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:47788 is_a: CHEBI:36843 is_a: CHEBI:36846 [Term] id: CHEBI:48698 name: 7alpha,24-dihydroxy-5beta-cholestan-3-one def: "A 24-hydroxy steroid that has formula C27H46O3." [] synonym: "7alpha,24alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGKQZAUZOBFLBY-YUOMIZQASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63829 name: (24S)-7alpha,24-dihydroxy-5beta-cholestan-3-one def: "7alpha,24-Dihydroxy-5beta-cholestan-3-one with S configuration at C-24." [] synonym: "5beta-cholestan-7alpha,24(S)-diol-3-one" RELATED [ChEBI:] synonym: "(24S)-7alpha,24-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGKQZAUZOBFLBY-SYDAVTRCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48698 [Term] id: CHEBI:48701 name: 7alpha,24-dihydroxycholest-4-en-3-one def: "A 24-hydroxy steroid that has formula C27H44O3." [] synonym: "7alpha,24-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cholesten-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFFHZNXDGBQZCO-XGEBBOSUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_role CHEBI:48887 is_a: CHEBI:50401 [Term] id: CHEBI:63838 name: (24S)-7alpha,24-dihydroxycholest-4-en-3-one def: "7alpha,24-Dihydroxycholest-4-en-3-one with S-configuration at C-24." [] synonym: "4-cholesten-7alpha,24(S)-diol-3-one" RELATED [IUPAC:] synonym: "(24S)-7alpha,24-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFFHZNXDGBQZCO-GXKBHXPCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48701 [Term] id: CHEBI:48714 name: 7alpha,12alpha,24-trihydroxycholest-4-en-3-one def: "A 24-hydroxy steroid that has formula C27H44O4." [] synonym: "7alpha,12alpha,24-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cholesten-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKUXZQOULZTIJ-GZQVFMGISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63839 name: (24S)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one def: "7alpha,12alpha,24-trihydroxycholest-4-en-3-one with S-configuration at C-24." [] synonym: "(24S)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cholesten-7alpha,12alpha,24(S)-triol-3-one" RELATED [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKUXZQOULZTIJ-SNRWSJROSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48714 [Term] id: CHEBI:48715 name: 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one def: "A 24-hydroxy steroid that has formula C27H46O4." [] synonym: "7alpha,24-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-7alpha,12alpha,24-triol-3-one" RELATED [LIPID MAPS:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESDJUYDQFBVDE-DEPJWOTISA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030172 "LIPID MAPS instance" is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:63830 name: (24S)-7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one def: "7alpha,12alpha,24-Trihydroxy-5beta-cholestan-3-one with S-configuration at C-24." [] synonym: "(24S)-7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-7alpha,12alpha,24(S)-triol-3-one" RELATED [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESDJUYDQFBVDE-ZFUXDIRQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48715 [Term] id: CHEBI:48778 name: 7alpha,26-dihydroxy-5beta-cholestan-3-one def: "A 26-hydroxy steroid that has formula C27H46O3." [] synonym: "7alpha,26-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-7alpha,27-diol-3-one" RELATED [ChEBI:] synonym: "5beta-cholestan-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGWUGDCIVSGLK-QOXJXTBWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:48825 name: 7alpha,26-dihydroxycholest-4-en-3-one def: "A cholestanoid that has formula C27H44O3." [] synonym: "7alpha,26-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cholesten-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJVJJWIEXCECB-GWUAJDSISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6347657 "Beilstein Registry Number" is_a: CHEBI:36843 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_role CHEBI:48887 is_a: CHEBI:50401 [Term] id: CHEBI:48833 name: 7alpha,12alpha,26-trihydroxycholest-4-en-3-one def: "A cholestanoid that has formula C27H44O4." [] synonym: "4-cholesten-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,26-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOODKECARRKLJJ-DIJRFRLPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_role CHEBI:48887 is_a: CHEBI:50401 [Term] id: CHEBI:48834 name: 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one def: "A 12alpha-hydroxy steroid that has formula C27H46O4." [] synonym: "7,12,26-Tohco" RELATED [ChemIDplus:] synonym: "5beta-cholestan-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCVRZTRGVBWBPR-SSGCBCEYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5624655 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030100 "LIPID MAPS instance" xref: ChemIDplus:78094-12-9 "CAS Registry Number" is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 relationship: has_role CHEBI:48887 [Term] id: CHEBI:35349 name: 7beta-hydroxy steroid alt_id: CHEBI:2297 alt_id: CHEBI:20802 alt_id: CHEBI:13202 synonym: "7beta-hydroxy steroids" RELATED [ChEBI:] synonym: "7beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "A 7beta-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C02956 "KEGG COMPOUND" is_a: CHEBI:36844 [Term] id: CHEBI:36845 name: 12-hydroxy steroid synonym: "12-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36846 name: 12alpha-hydroxy steroid synonym: "12alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36845 [Term] id: CHEBI:34153 name: 12alpha-hydroxyprogesterone def: "A 12alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "12alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(12alpha)-12-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "12alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "12alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBYPMNXBNFQGAV-GCOKGBOCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19897-02-0 "CAS Registry Number" xref: Beilstein:3218130 "Beilstein Registry Number" xref: KEGG COMPOUND:C14654 "KEGG COMPOUND" xref: KEGG COMPOUND:19897-02-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:36846 [Term] id: CHEBI:36847 name: 12beta-hydroxy steroid synonym: "12beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36845 [Term] id: CHEBI:31468 name: deslanoside alt_id: CHEBI:565356 def: "A cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group." [] synonym: "deslanosido" RELATED INN [ChemIDplus:] synonym: "(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide" RELATED [ChEBI:] synonym: "desacetyllanatoside C" RELATED [ChemIDplus:] synonym: "deslanosidum" RELATED INN [ChemIDplus:] synonym: "deslanoside" RELATED INN [ChemIDplus:] synonym: "3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide" RELATED [ChEBI:] synonym: "glucodigoxin" RELATED [ChEBI:] synonym: "3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "deacetyllanatoside C" RELATED [ChemIDplus:] synonym: "C47H74O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBATZBGFDSVCJD-LALPQLPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:17598-65-1 "CAS Registry Number" xref: KEGG DRUG:D01240 "KEGG DRUG" xref: ChemIDplus:17598-65-1 "CAS Registry Number" xref: DrugBank:DB01078 "DrugBank" xref: Beilstein:78187 "Beilstein Registry Number" xref: Wikipedia:Deslanoside "Wikipedia" is_a: CHEBI:36862 is_a: CHEBI:36847 is_a: CHEBI:38092 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:26619 [Term] id: CHEBI:36848 name: 5-hydroxy steroid synonym: "5-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:38194 name: 5alpha-hydroxy steroid synonym: "5alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36848 [Term] id: CHEBI:27556 name: 5alpha-cholestane-5,6beta-diol alt_id: CHEBI:2142 alt_id: CHEBI:20649 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36851 is_a: CHEBI:38194 [Term] id: CHEBI:38195 name: 5beta-hydroxy steroid synonym: "5beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36848 [Term] id: CHEBI:36849 name: 6-hydroxy steroid synonym: "6-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36850 name: 6alpha-hydroxy steroid synonym: "6alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36849 [Term] id: CHEBI:36851 name: 6beta-hydroxy steroid def: "Any 6-hydroxy steroid in which the 6-hydroxy substituent has beta-configuration." [] synonym: "6beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36849 [Term] id: CHEBI:62117 name: 6beta-hydroxyprogesterone def: "A 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group." [] synonym: "6beta-hydroxy-4-pregnen-3,20-dione" RELATED [ChEBI:] synonym: "3,20-dioxopregn-4-en-6beta-ol" RELATED [ChEBI:] synonym: "(6beta)-6-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-hydroxy-4-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "6beta-hydroxydeoxycorticosterone" RELATED [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWCLWZOSAFOXFL-CXICGXRGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3218996 "Reaxys Registry Number" xref: ChemIDplus:604-19-3 "CAS Registry Number" is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:36851 [Term] id: CHEBI:36852 name: 26-hydroxy steroid synonym: "26-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:63640 name: 3-oxocholest-4-en-26-ol def: "A cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26." [] synonym: "(25xi)-26-hydroxycholest-4-en-3-one" RELATED [ChEBI:] synonym: "cholest-4-ene-26-ol-3-one" RELATED [ChEBI:] synonym: "3-oxocholest-4-en-26-ol" EXACT [UniProt:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXUORUGFOXGJNY-XVENTEFESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4883045 "Reaxys Registry Number" xref: Reaxys:19257-21-7 "CAS Registry Number" xref: SUBMITTER:19843222 "PubMed citation" is_a: CHEBI:19168 is_a: CHEBI:36852 is_a: CHEBI:50401 [Term] id: CHEBI:36853 name: hydroxy seco-steroid synonym: "hydroxy seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:28818 name: (24R)-24,25-dihydroxycalciol alt_id: CHEBI:9072 alt_id: CHEBI:19806 alt_id: CHEBI:47128 def: "A seco-cholestane that has formula C27H44O3." [] synonym: "Secalciferol" RELATED [KEGG COMPOUND:] synonym: "24(R),25-Dihydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "(24R)-24,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "24R,25(OH)2D3" RELATED [ChEBI:] synonym: "(24R)-24,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "24R,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "24R,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCKJYANJHNLEEP-XRWYNYHCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1113960 "ChEMBL COMPOUND" xref: KEGG COMPOUND:55721-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C07712 "KEGG COMPOUND" xref: Beilstein:4567039 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020273 "LIPID MAPS instance" is_a: CHEBI:36818 is_a: CHEBI:36853 is_a: CHEBI:47042 [Term] id: CHEBI:28940 name: calciol alt_id: CHEBI:10008 alt_id: CHEBI:46283 alt_id: CHEBI:23170 def: "A seco-cholestane that has formula C27H44O." [] synonym: "calciol" EXACT [JCBN:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "oleovitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "colecalciferol" RELATED [ChemIDplus:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "(+)-vitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "vitamin D3" RELATED [ChEBI:] synonym: "activated 7-dehydrocholesterol" RELATED [ChemIDplus:] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "Vitamin D3" RELATED [LIPID MAPS:] synonym: "CC" RELATED [ChemIDplus:] synonym: "Cholecalciferol" RELATED [KEGG COMPOUND:] synonym: "Vitamin D3" RELATED [KEGG COMPOUND:] synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [PDBeChem:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:225294 "ChEMBL COMPOUND" xref: Gmelin:1267613 "Gmelin Registry Number" xref: NIST Chemistry WebBook:67-97-0 "CAS Registry Number" xref: Beilstein:2339331 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020001 "LIPID MAPS instance" xref: Wikipedia:Vitamin_D "Wikipedia" xref: ChemIDplus:67-97-0 "CAS Registry Number" xref: LIPID MAPS:LMST03020000 "LIPID MAPS instance" xref: KEGG COMPOUND:67-97-0 "CAS Registry Number" xref: KEGG COMPOUND:C05443 "KEGG COMPOUND" xref: PDBeChem:VD3 "PDBeChem" is_a: CHEBI:36818 is_a: CHEBI:36853 is_a: CHEBI:27300 [Term] id: CHEBI:47042 name: hydroxycalciol synonym: "hydroxycholecalciferols" RELATED [ChEBI:] synonym: "hydroxycalciol" EXACT [ChEBI:] synonym: "hydroxycholecalciferol" RELATED [ChEBI:] synonym: "hydroxycalciols" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:28940 is_a: CHEBI:36853 [Term] id: CHEBI:17933 name: calcidiol alt_id: CHEBI:3304 alt_id: CHEBI:13931 alt_id: CHEBI:46387 alt_id: CHEBI:19815 def: "A hydroxycalciol that has formula C27H44O2." [] synonym: "25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "calcifediolum" RELATED INN [ChEBI:] synonym: "25(OH)D3" RELATED [ChEBI:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [JCBN:] synonym: "calcifediol" RELATED INN [ChEBI:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [PDBeChem:] synonym: "calcifediol" RELATED INN [ChEBI:] synonym: "25-hydroxycholecalciferol" RELATED [JCBN:] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [ChemIDplus:] synonym: "25-Hydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "Calcidiol" EXACT [KEGG COMPOUND:] synonym: "Calcifediol" RELATED [KEGG COMPOUND:] synonym: "Calcifediol anhydrous" RELATED [KEGG COMPOUND:] synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [PDBeChem:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST03020246 "LIPID MAPS instance" xref: ChEMBL:225261 "ChEMBL COMPOUND" xref: Beilstein:4270041 "Beilstein Registry Number" xref: ChemIDplus:19356-17-3 "CAS Registry Number" xref: DrugBank:DB00146 "DrugBank" xref: KEGG COMPOUND:19356-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01561 "KEGG COMPOUND" xref: PDBeChem:VDY "PDBeChem" is_a: CHEBI:47042 relationship: has_role CHEBI:50646 relationship: has_role CHEBI:50733 [Term] id: CHEBI:17823 name: calcitriol alt_id: CHEBI:19209 alt_id: CHEBI:13932 alt_id: CHEBI:46435 alt_id: CHEBI:3307 def: "A hydroxycalciol that has formula C27H44O3." [] synonym: "1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [JCBN:] synonym: "Rocaltrol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Decostriol" RELATED BRAND_NAME [DrugBank:] synonym: "calcitriolum" RELATED INN [ChEBI:] synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" RELATED [PDBeChem:] synonym: "calcitriol" RELATED INN [ChEBI:] synonym: "1alpha,25-dihydroxycholecalciferol" RELATED [JCBN:] synonym: "1,25-DHCC" RELATED [ChemIDplus:] synonym: "Calcijex" RELATED BRAND_NAME [DrugBank:] synonym: "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [ChemIDplus:] synonym: "1alpha,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "Calcitriol" EXACT [KEGG COMPOUND:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Calcitriol "Wikipedia" xref: KEGG DRUG:D00129 "KEGG DRUG" xref: LIPID MAPS:LMST03020258 "LIPID MAPS instance" xref: DrugBank:DB00136 "DrugBank" xref: Beilstein:2227647 "Beilstein Registry Number" xref: ChemIDplus:32222-06-3 "CAS Registry Number" xref: ChEMBL:163252 "ChEMBL COMPOUND" xref: PDBeChem:VDX "PDBeChem" xref: KEGG COMPOUND:C01673 "KEGG COMPOUND" xref: KEGG COMPOUND:32222-06-3 "CAS Registry Number" is_a: CHEBI:47042 relationship: has_role CHEBI:50646 relationship: has_role CHEBI:50748 relationship: has_role CHEBI:50846 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38808 relationship: has_role CHEBI:50733 [Term] id: CHEBI:47837 name: calcitriol 26,23-lactone def: "A steroid lactone that has formula C27H40O5." [] synonym: "1alpha,25-dihydroxyvitamin D3 26,23-lactone" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one" RELATED [IUPAC:] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trieno-26,23-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,25-dihydroxycholecalciferol 26,23-lactone" RELATED [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21?,22-,23+,24+,26-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMYIVSWWSRCZFA-DKRDSXHXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26766 relationship: has_functional_parent CHEBI:17823 [Term] id: CHEBI:47214 name: (23S)-23,25-dihydroxycalciol def: "A hydroxycalciol that has formula C27H44O3." [] synonym: "(23S)-23,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "23S,25(OH)2D3" RELATED [ChEBI:] synonym: "23S,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "(23S)-23,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVBPQHSRTHJMLM-WTHMTOCBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST03020272 "LIPID MAPS instance" xref: Beilstein:6772199 "Beilstein Registry Number" is_a: CHEBI:47042 [Term] id: CHEBI:47799 name: calcitetrol def: "A hydroxycalciol that has formula C27H44O4." [] synonym: "1alpha,24R,25(OH)3D3" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,24R,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "1alpha,24R,25-trihydroxycholecalciferol" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFZKUWGUJVKMHC-UKBUZQLGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47042 [Term] id: CHEBI:47803 name: (23S)-23,25,26-trihydroxycalciol def: "A hydroxycalciol that has formula C27H44O4." [] synonym: "(23S)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "23S,25,26(OH)3D3" RELATED [ChEBI:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIBDBUYVICGLY-VVFBGWIOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47042 [Term] id: CHEBI:47834 name: (23S,25R)-23,25,26-trihydroxycalciol def: "A (23S)-23,25,26-trihydroxycalciol that has formula C27H44O4." [] synonym: "(23S,25R)-23,25,26-trihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "23S,25R,26(OH)3D3" RELATED [ChEBI:] synonym: "(23S,25R)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25R,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25R,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "(3S,5Z,7E,23S,25R)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIBDBUYVICGLY-CLKUJDLHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST03020299 "LIPID MAPS instance" xref: Beilstein:4578956 "Beilstein Registry Number" is_a: CHEBI:47803 [Term] id: CHEBI:47805 name: 25-hydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O3." [] synonym: "24-oxo-25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "25-Hydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "25-Hydroxy-24-oxovitamin D3" RELATED [ChemIDplus:] synonym: "24-oxocalcidiol" RELATED [ChEBI:] synonym: "24-oxo-25(OH)D3" RELATED [ChEBI:] synonym: "25-hydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Keto-25-hydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "C27H42O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDZHNKIBJQESJA-AHMPPUFCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74886-61-6 "CAS Registry Number" xref: LIPID MAPS:LMST03020164 "LIPID MAPS instance" xref: Beilstein:5628504 "Beilstein Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47812 name: (1S)-1,25-dihydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O4." [] synonym: "1,25-Dihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "1alpha,25-dihydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "24-oxo-1alpha,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "1,25-Dihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-oxo-1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "24-Keto-1,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "1alpha,25-dihydroxy-24-oxocholecalciferol" RELATED [LIPID MAPS:] synonym: "24-oxo-1alpha,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "24-Kdhvd3" RELATED [ChemIDplus:] synonym: "C27H42O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWFQMABKLLTETH-YGQRWWDYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76338-50-6 "CAS Registry Number" xref: Beilstein:6005336 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020186 "LIPID MAPS instance" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47813 name: (1S)-1,23,25-trihydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O5." [] synonym: "1,23,25-Trihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "1,23,25-Tov" RELATED [ChemIDplus:] synonym: "24-oxo-1alpha,23,25(OH)3D3" RELATED [ChEBI:] synonym: "24-oxo-23-hydroxycalcitriol" RELATED [ChEBI:] synonym: "23-hydroxy-24-oxocalcitriol" RELATED [ChEBI:] synonym: "24-oxo-1alpha,23,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "1,23,25-Trihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "C27H42O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARRIBDAUGOLZSJ-QEEPAQDXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87147-48-6 "CAS Registry Number" xref: Beilstein:6011886 "Beilstein Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47818 name: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol def: "An oxocalciol that has formula C23H36O3." [] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChEBI:] synonym: "1,23-Dtnv-D3" RELATED [ChemIDplus:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [LIPID MAPS:] synonym: "tetranor 1alpha,23(OH)2D3" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChemIDplus:] synonym: "(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "24,25,26,27-tetranor-1,23(OH)2D3" RELATED [ChEBI:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol" RELATED [LIPID MAPS:] synonym: "C23H36O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKSLGXKBRJBRQD-NKLFQLIUSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST03020020 "LIPID MAPS instance" xref: ChemIDplus:97903-37-2 "CAS Registry Number" xref: Beilstein:5827948 "Beilstein Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47820 name: (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol def: "An oxocalciol that has formula C23H34O3." [] synonym: "tetranor-23-oxo-1alpha(OH)D3" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al" EXACT IUPAC_NAME [IUPAC:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3" RELATED [ChEBI:] synonym: "C23H34O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOVGFTJYESGAEA-NKLFQLIUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8806414 "Beilstein Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47824 name: (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol def: "A hydroxycalciol that has formula C24H36O2." [] synonym: "(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "25,26,27-trinor-23-ene-1alpha(OH)D3" RELATED [ChEBI:] synonym: "(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol" RELATED [ChEBI:] synonym: "25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLAROWCGUOELFW-MSGYDIBBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10493197 "Beilstein Registry Number" is_a: CHEBI:47042 [Term] id: CHEBI:47828 name: calcitroic acid def: "A hydroxycalciol that has formula C23H34O4." [] synonym: "1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid" RELATED [LIPID MAPS:] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha-Hydroxy-23-carboxytetranorvitamin D" RELATED [ChemIDplus:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLYZRMZFUWLOZ-ZTIKAOTBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4552044 "Beilstein Registry Number" xref: ChemIDplus:71204-89-2 "CAS Registry Number" xref: LIPID MAPS:LMST03020013 "LIPID MAPS instance" is_a: CHEBI:47042 relationship: is_conjugate_acid_of CHEBI:58715 [Term] id: CHEBI:63911 name: (24S)-1alpha,24,25-trihydroxyvitamin D3 def: "A hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration)." [] synonym: "(1S,3R,5Z,7E,24S)-9,10-secocholesta-5,7,10-triene-1,3,24,25-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol" RELATED [LIPID MAPS:] synonym: "(24S)-1alpha,24,25-trihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFZKUWGUJVKMHC-NABJBPAWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST03020294 "LIPID MAPS instance" xref: Reaxys:6443063 "Reaxys Registry Number" is_a: CHEBI:47042 [Term] id: CHEBI:47806 name: oxocalciol synonym: "oxocalciol" EXACT [ChEBI:] synonym: "oxocholecalciferols" RELATED [ChEBI:] synonym: "oxocalciols" RELATED [ChEBI:] synonym: "oxocholecalciferol" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:28940 is_a: CHEBI:47836 [Term] id: CHEBI:28934 name: vitamin D2 alt_id: CHEBI:23937 alt_id: CHEBI:10007 def: "A seco-ergostane that has formula C28H44O." [] synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ergocalciferol" RELATED INN [ChEBI:] synonym: "ergocalciferol" RELATED INN [ChEBI:] synonym: "Vitamina D2" RELATED [ChEBI:] synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [LIPID MAPS:] synonym: "oleovitamin D2" RELATED [NIST Chemistry WebBook:] synonym: "calciferol" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "viosterol" RELATED [ChemIDplus:] synonym: "ercalciol" RELATED [JCBN:] synonym: "ergocalciferolum" RELATED INN [ChEBI:] synonym: "activated ergosterol" RELATED [ChemIDplus:] synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [JCBN:] synonym: "Vitamin D2" EXACT [KEGG COMPOUND:] synonym: "Ergocalciferol" RELATED [KEGG COMPOUND:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00153 "DrugBank" xref: Patent:US2030792 "Patent" xref: Patent:US1902785 "Patent" xref: Patent:US1680818 "Patent" xref: NIST Chemistry WebBook:50-14-6 "CAS Registry Number" xref: Wikipedia:Ergocalciferol "Wikipedia" xref: LIPID MAPS:LMST03010001 "LIPID MAPS instance" xref: ChemIDplus:50-14-6 "CAS Registry Number" xref: ChEMBL:530124 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST03010000 "LIPID MAPS instance" xref: Gmelin:1310395 "Gmelin Registry Number" xref: Beilstein:1916682 "Beilstein Registry Number" xref: Patent:US1871136 "Patent" xref: KEGG DRUG:D00187 "KEGG DRUG" xref: KEGG COMPOUND:50-14-6 "CAS Registry Number" xref: KEGG COMPOUND:C05441 "KEGG COMPOUND" is_a: CHEBI:36819 is_a: CHEBI:36853 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:50646 relationship: has_role CHEBI:33288 is_a: CHEBI:27300 [Term] id: CHEBI:7931 name: paricalcitol def: "A seco-cholestane that has formula C27H44O3." [] synonym: "19-Nor-1alpha,25-dihydroxyvitamin D2" RELATED [KEGG COMPOUND:] synonym: "(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Zemplar" RELATED BRAND_NAME [DrugBank:] synonym: "Paricalcitol" EXACT [KEGG COMPOUND:] synonym: "paricalcitol" RELATED INN [KEGG DRUG:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08127 "KEGG COMPOUND" xref: Wikipedia:Paricalcitol "Wikipedia" xref: KEGG COMPOUND:131918-61-1 "CAS Registry Number" xref: ChemIDplus:131918-61-1 "CAS Registry Number" xref: KEGG DRUG:D00930 "KEGG DRUG" xref: DrugBank:DB00910 "DrugBank" xref: ChEMBL:774573 "ChEMBL COMPOUND" xref: Patent:EP387077 "Patent" xref: Patent:US5587497 "Patent" is_a: CHEBI:36818 is_a: CHEBI:36853 relationship: has_functional_parent CHEBI:28934 relationship: has_role CHEBI:50827 [Term] id: CHEBI:50749 name: calcipotriol alt_id: CHEBI:43947 alt_id: CHEBI:31335 def: "A seco-cholestane that has formula C27H40O3." [] synonym: "CALCIPOTRIOL" EXACT [PDBeChem:] synonym: "(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "calcipotriol" RELATED INN [DrugBank:] synonym: "Calcipotriene" RELATED [KEGG DRUG:] synonym: "Daivonex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Dovonex" RELATED BRAND_NAME [DrugBank:] synonym: "Calcipotriol" EXACT [KEGG DRUG:] synonym: "C27H40O3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\\C=C\\[C@@H](O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774617 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST03020106 "LIPID MAPS instance" xref: PDBeChem:MC9 "PDBeChem" xref: KEGG DRUG:112965-21-6 "CAS Registry Number" xref: Patent:WO8700834 "Patent" xref: Patent:US4866048 "Patent" xref: ChemIDplus:112965-21-6 "CAS Registry Number" xref: KEGG DRUG:D01125 "KEGG DRUG" xref: DrugBank:DB02300 "DrugBank" relationship: has_role CHEBI:50748 is_a: CHEBI:36853 is_a: CHEBI:36818 [Term] id: CHEBI:4591 name: dihydrotachysterol def: "A vitamin D that has formula C28H46O." [] synonym: "Anti-tetany substance 10" RELATED [ChemIDplus:] synonym: "AT 10" RELATED [ChemIDplus:] synonym: "(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihidrotaquisterol" RELATED INN [ChemIDplus:] synonym: "Dihydrotachysterol" EXACT [KEGG COMPOUND:] synonym: "dihydrotachysterolum" RELATED INN [ChemIDplus:] synonym: "Vitamin D4" RELATED [DrugBank:] synonym: "dihydrotachysterol" RELATED INN [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)CC[C@@H]1C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:67-96-9 "CAS Registry Number" xref: DrugBank:DB01070 "DrugBank" xref: KEGG DRUG:D00299 "KEGG DRUG" xref: LIPID MAPS:LMST03010056 "LIPID MAPS instance" xref: KEGG COMPOUND:C06957 "KEGG COMPOUND" is_a: CHEBI:27300 is_a: CHEBI:36818 is_a: CHEBI:36853 [Term] id: CHEBI:33237 name: vitamin D4 def: "A seco-ergostane that has formula C28H46O." [] synonym: "vitamin D4" EXACT [ChemIDplus:] synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [ChEBI:] synonym: "22,23-dihydroergocalciferol" RELATED [JCBN:] synonym: "(24S)-methylcalciol" RELATED [JCBN:] synonym: "22,23-dihydroercalciol" RELATED [JCBN:] synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIPPFEXMRDPFBK-JPWDPSJFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:511-28-4 "CAS Registry Number" xref: Beilstein:3221782 "Beilstein Registry Number" xref: LIPID MAPS:LMST03030001 "LIPID MAPS instance" is_a: CHEBI:27300 is_a: CHEBI:36853 is_a: CHEBI:36819 [Term] id: CHEBI:27300 name: vitamin D def: "Vitamin D is a group of fat-soluble prohormones, which can be obtained from sun exposure, food and supplements. Vitamin D is biologically inactive and converted to the biologically active calcicitriol via double hydroxylation in the body." [] is_a: CHEBI:36853 relationship: has_role CHEBI:33229 [Term] id: CHEBI:33279 name: vitamin D5 def: "A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group." [] synonym: "sitocalciferol" RELATED [ChEBI:] synonym: "(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol" RELATED [ChemIDplus:] synonym: "24R-methylcalciol" RELATED [ChemIDplus:] synonym: "(5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [ChEBI:] synonym: "(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMDJVOZETBHEAR-LQYWTLTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5616721 "Beilstein Registry Number" xref: Reaxys:10217937 "Reaxys Registry Number" xref: KEGG COMPOUND:C18193 "KEGG COMPOUND" xref: ChemIDplus:71761-06-3 "CAS Registry Number" is_a: CHEBI:27300 [Term] id: CHEBI:36854 name: 20-hydroxy steroid synonym: "20-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:15690 name: 20-hydroxy-3-oxopregn-4-en-21-al alt_id: CHEBI:11659 alt_id: CHEBI:1290 alt_id: CHEBI:19797 def: "A 21-oxo steroid that has formula C21H30O3." [] synonym: "20-hydroxy-3-oxopregn-4-en-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxy-3-oxopregn-4-en-21-al" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIXLXYQKUSOMDM-FYGMKCHKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04108 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36854 is_a: CHEBI:36886 is_a: CHEBI:47788 is_a: CHEBI:61313 [Term] id: CHEBI:36728 name: 20-hydroxypregn-4-en-3-one def: "A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20." [] synonym: "20-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20-dihydroprogesterone" RELATED [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-HWSYHKBZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2335964 "Reaxys Registry Number" xref: Beilstein:2335964 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:61313 is_a: CHEBI:47909 is_a: CHEBI:36854 [Term] id: CHEBI:28453 name: (20S)-20-hydroxypregn-4-en-3-one alt_id: CHEBI:1295 alt_id: CHEBI:387 alt_id: CHEBI:19800 def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." [] synonym: "20alpha-dihydroprogesterone" RELATED [ChEBI:] synonym: "(20S)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroprogesterone" RELATED [ChemIDplus:] synonym: "20alpha-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxy-4-pregnen-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "(S)-20-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-RXRZZTMXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1107308 "ChEMBL COMPOUND" xref: Beilstein:2220567 "Beilstein Registry Number" xref: Beilstein:5754299 "Beilstein Registry Number" xref: KEGG COMPOUND:145-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C04042 "KEGG COMPOUND" xref: KEGG COMPOUND:C03965 "KEGG COMPOUND" xref: ChemIDplus:145-14-2 "CAS Registry Number" is_a: CHEBI:36728 [Term] id: CHEBI:36729 name: (20R)-20-hydroxypregn-4-en-3-one def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." [] synonym: "20beta-dihydroprogesterone" RELATED [ChEBI:] synonym: "20beta-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "(20R)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20beta-hydroxypregn-4-en-3-one" RELATED [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-SJOKZOANSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5754300 "Beilstein Registry Number" xref: Beilstein:2220568 "Beilstein Registry Number" xref: ChemIDplus:145-15-3 "CAS Registry Number" is_a: CHEBI:36728 [Term] id: CHEBI:36855 name: 18-hydroxy steroid synonym: "18-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36857 name: 2-hydroxy steroid synonym: "2-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36858 name: 2alpha-hydroxy steroid synonym: "2alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36857 [Term] id: CHEBI:36859 name: 2beta-hydroxy steroid synonym: "2beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36857 [Term] id: CHEBI:1156 name: 2-hydroxyestrone def: "A 2-hydroxy steroid that has formula C18H22O3." [] synonym: "2,3-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyestrone" EXACT [KEGG COMPOUND:] synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWINWPBPEKHUOD-JPVZDGGYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1150234 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05298 "KEGG COMPOUND" xref: KEGG COMPOUND:362-06-1 "CAS Registry Number" xref: LIPID MAPS:LMST02010032 "LIPID MAPS instance" xref: ChemIDplus:362-06-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:36857 [Term] id: CHEBI:36860 name: 14-hydroxy steroid synonym: "14-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36861 name: 14alpha-hydroxy steroid synonym: "14alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36860 [Term] id: CHEBI:36862 name: 14beta-hydroxy steroid synonym: "14beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36860 [Term] id: CHEBI:59030 name: oleandrin def: "A saponin that consists of oleandrigenin having a 3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached at position 3." [] synonym: "(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleandrina" RELATED [ChemIDplus:] synonym: "Folinerin" RELATED [ChemIDplus:] synonym: "Neriolin" RELATED [ChemIDplus:] synonym: "Neriostene" RELATED [ChemIDplus:] synonym: "Foliandrin" RELATED [ChemIDplus:] synonym: "C32H48O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPDBLFIVFSOCC-XYXFTTADSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:101529 "Reaxys Registry Number" xref: ChemIDplus:465-16-7 "CAS Registry Number" xref: Wikipedia:Oleandrin "Wikipedia" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:38092 is_a: CHEBI:60583 is_a: CHEBI:36862 is_a: CHEBI:47880 [Term] id: CHEBI:36863 name: 22-hydroxy steroid synonym: "22-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36864 name: 25-hydroxy steroid synonym: "25-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36865 name: 24-hydroxy steroid synonym: "24-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:36866 name: 23-hydroxy steroid synonym: "23-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:37914 name: 27-hydroxy steroid synonym: "27-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:38089 name: 15-hydroxy steroid synonym: "15-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:38090 name: 15beta-hydroxy steroid synonym: "15beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:38089 [Term] id: CHEBI:59418 name: 15beta-hydroxyprogesterone def: "Progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group." [] synonym: "15beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEWIUXKKQXGQRR-XCEZYFHXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3987876 "PubMed citation" xref: Beilstein:3218131 "Beilstein Registry Number" xref: CiteXplore:15178459 "PubMed citation" xref: CiteXplore:18481342 "PubMed citation" xref: CiteXplore:19635596 "PubMed citation" is_a: CHEBI:38090 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:47909 is_a: CHEBI:36885 [Term] id: CHEBI:62846 name: 4-hydroxy steroid def: "Any steroid bearing a 4-hydroxy substituent." [] is_a: CHEBI:35350 [Term] id: CHEBI:63644 name: 9-hydroxy steroid def: "A hydroxy steroid having a hydroxy group located at position 9." [] synonym: "9-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:63641 name: 9alpha-hydroxyandrosta-1,4-diene-3,17-dione def: "A steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9." [] synonym: "9-hydroxyandrosta-1,4-diene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-hydroxyandrosta-1,4-diene-3,17-dione" EXACT [UniProt:] synonym: "9alpha-Hydroxyandrosta-1,4-diene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "C19H24O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCEUDJXAQHPZGL-PLOWYNNNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19561185 "PubMed citation" xref: SUBMITTER:19234303 "PubMed citation" xref: KEGG COMPOUND:C14909 "KEGG COMPOUND" is_a: CHEBI:19168 is_a: CHEBI:47788 is_a: CHEBI:63644 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:40799 name: androsta-1,4-diene-3,17-dione def: "A steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17." [] synonym: "ANDROSTA-1,4-DIENE-3,17-DIONE" EXACT [PDBeChem:] synonym: "Boldione" RELATED [ChemIDplus:] synonym: "Androstadienedione" RELATED [ChemIDplus:] synonym: "ADD" RELATED [ChEBI:] synonym: "androsta-1,4-diene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Androstadiene-3,17-dione" RELATED [ChemIDplus:] synonym: "1-Dehydroandrostenedione" RELATED [ChemIDplus:] synonym: "ADT" RELATED [ChEBI:] synonym: "androsta-1,4-diene-3,17-dione" EXACT [UniProt:] synonym: "C19H24O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:897-06-3 "CAS Registry Number" xref: Reaxys:2509631 "Reaxys Registry Number" xref: CiteXplore:10843575 "PubMed citation" xref: PDBeChem:ANB "PDBeChem" xref: ChEMBL:717790 "ChEMBL COMPOUND" is_a: CHEBI:19168 is_a: CHEBI:47788 is_a: CHEBI:63644 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:35344 name: 21-hydroxy steroid alt_id: CHEBI:19803 alt_id: CHEBI:13596 alt_id: CHEBI:1300 synonym: "21-hydroxy steroids" RELATED [ChEBI:] synonym: "21-hydroxysteroids" RELATED [ChEBI:] synonym: "a 21-hydroxysteroid" RELATED [UniProt:] synonym: "21-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02506 "KEGG COMPOUND" is_a: CHEBI:35350 [Term] id: CHEBI:15938 name: pregnan-21-ol alt_id: CHEBI:26231 alt_id: CHEBI:8385 alt_id: CHEBI:14880 def: "A C21-steroid that has formula C21H36O." [] synonym: "pregnan-21-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-ol" EXACT [KEGG COMPOUND:] synonym: "C21H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBMUNIJZUYVPCQ-XFNFOBRPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00892 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35344 is_a: CHEBI:61313 [Term] id: CHEBI:23495 name: cyclopentanols is_a: CHEBI:30879 [Term] id: CHEBI:16133 name: cyclopentanol alt_id: CHEBI:23494 alt_id: CHEBI:4022 alt_id: CHEBI:14057 def: "An alcohol that consists of cyclopentane bearing a single hydroxy substituent. The parent of the class of cyclopentanols." [] synonym: "Hydroxycyclopentane" RELATED [ChemIDplus:] synonym: "cyclopentanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Cyclopentanol" EXACT [KEGG COMPOUND:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XCIXKGXIYUWCLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:96-41-3 "CAS Registry Number" xref: Wikipedia:Cyclopentanol "Wikipedia" xref: ChemIDplus:96-41-3 "CAS Registry Number" xref: ChEMBL:168021 "ChEMBL COMPOUND" xref: Reaxys:1900556 "Reaxys Registry Number" xref: KEGG COMPOUND:C02020 "KEGG COMPOUND" xref: KEGG COMPOUND:96-41-3 "CAS Registry Number" is_a: CHEBI:23495 [Term] id: CHEBI:63732 name: 1,1-diol def: "Any alcohol in which two hydroxy groups are bonded to the same atom." [] synonym: "gem-diols" RELATED [ChEBI:] synonym: "gem-diol" RELATED [ChEBI:] synonym: "geminal diol" RELATED [ChEBI:] synonym: "1,1-diols" RELATED [ChEBI:] synonym: "geminal diols" RELATED [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:63733 name: aldehyde hydrate def: "A 1,1-diol resulting from the formal addition of water to the carbonyl group of a aldehyde." [] synonym: "aldehyde hydrates" RELATED [ChEBI:] synonym: "CH3O2R" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:63732 [Term] id: CHEBI:63668 name: abieta-7,13-dien-18,18-diol def: "An aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal." [] synonym: "abieta-7,13-dien-18,18-diol" EXACT [UniProt:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPTVDNMRGYWJCH-ONCXSQPRSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15911762 "PubMed citation" is_a: CHEBI:63733 relationship: has_parent_hydride CHEBI:30232 [Term] id: CHEBI:59052 name: 1,1-dihydroxy-3-ethoxy-2-butanone def: "A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position." [] synonym: "ketoxalum" RELATED INN [ChemIDplus:] synonym: "beta-Ethoxy-alpha-ketobutyraldehyde" RELATED [ChemIDplus:] synonym: "kethoxal" RELATED INN [SUBMITTER:] synonym: "3-ethoxy-1,1-dihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Chetossale" RELATED [ChemIDplus:] synonym: "3-Ethoxy-1,1-dihydroxy-2-butanone" RELATED [ChemIDplus:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "CCOC(C)C(=O)C(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCRRHNVYVFNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27762-78-3 "CAS Registry Number" xref: KEGG DRUG:27762-78-3 "CAS Registry Number" xref: KEGG DRUG:D04651 "KEGG DRUG" xref: Beilstein:8677948 "Beilstein Registry Number" is_a: CHEBI:22951 relationship: has_role CHEBI:35441 is_a: CHEBI:63733 [Term] id: CHEBI:28142 name: chloral hydrate alt_id: CHEBI:3600 alt_id: CHEBI:23105 def: "An organochlorine compound that is the hydrate of trichloroacetaldehyde." [] synonym: "chloral monohydrate" RELATED [ChemIDplus:] synonym: "Noctec" RELATED BRAND_NAME [ChEBI:] synonym: "2,2,2-trichloro-1,1-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "Noctec" RELATED [ChemIDplus:] synonym: "Aquachloral Supprettes" RELATED BRAND_NAME [DrugBank:] synonym: "knockout drops" RELATED [ChemIDplus:] synonym: "Trichloracetaldehyd-hydrat" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-dihydroxyethane" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethane-1,1-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Somnote" RELATED BRAND_NAME [DrugBank:] synonym: "trichloroacetaldehyde hydrate" RELATED [ChemIDplus:] synonym: "Chloralhydrat" RELATED [ChEBI:] synonym: "Chloral hydrate" EXACT [KEGG COMPOUND:] synonym: "C2H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNFNDJAIBTYOQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:553652 "ChEMBL COMPOUND" xref: ChemIDplus:302-17-0 "CAS Registry Number" xref: NIST Chemistry WebBook:302-17-0 "CAS Registry Number" xref: MetaCyc:CPD0-1476 "MetaCyc" xref: DrugBank:DB01563 "DrugBank" xref: Gmelin:101369 "Gmelin Registry Number" xref: ChemIDplus:1698497 "Beilstein Registry Number" xref: KEGG DRUG:D00265 "KEGG DRUG" xref: KEGG COMPOUND:302-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C06899 "KEGG COMPOUND" xref: UM-BBD:c0011 "UM-BBD compID" is_a: CHEBI:36683 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:38869 is_a: CHEBI:63733 is_a: CHEBI:23976 relationship: has_role CHEBI:35703 [Term] id: CHEBI:48397 name: methanediol def: "The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups." [] synonym: "methanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxymethane" RELATED [ChEBI:] synonym: "Methandiol" RELATED [ChEBI:] synonym: "formaldehyde hydrate" RELATED [ChEBI:] synonym: "Methylene glycol" RELATED [ChemIDplus:] synonym: "CH4O2" RELATED FORMULA [ChemIDplus:] synonym: "OCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O2/c2-1-3/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730798 "Beilstein Registry Number" xref: NIST Chemistry WebBook:463-57-0 "CAS Registry Number" xref: ChemIDplus:463-57-0 "CAS Registry Number" xref: Reaxys:1730798 "Reaxys Registry Number" xref: Wikipedia:Methanediol "Wikipedia" is_a: CHEBI:25222 is_a: CHEBI:63733 is_a: CHEBI:64708 [Term] id: CHEBI:48341 name: dimethoxymethane def: "An acetal that has formula C3H8O2." [] synonym: "methoxymethyl methyl ether" RELATED [ChemIDplus:] synonym: "2,4-dioxapentane" RELATED [ChemIDplus:] synonym: "methylene dimethyl ether" RELATED [ChemIDplus:] synonym: "anesthenyl" RELATED [ChemIDplus:] synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(methyloxy)methane" RELATED [ChEBI:] synonym: "methylal" RELATED [ChemIDplus:] synonym: "bis(methoxy)methane" RELATED [ChemIDplus:] synonym: "formal" RELATED [ChemIDplus:] synonym: "formaldehyde dimethyl acetal" RELATED [ChemIDplus:] synonym: "dimethyl formal" RELATED [ChemIDplus:] synonym: "methylene glycol dimethylether" RELATED [NIST Chemistry WebBook:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2663742 "Patent" xref: Patent:US2691684 "Patent" xref: ChEMBL:116908 "ChEMBL COMPOUND" xref: ChemIDplus:109-87-5 "CAS Registry Number" xref: Beilstein:1697025 "Beilstein Registry Number" xref: Gmelin:100776 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-87-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:48397 is_a: CHEBI:59769 [Term] id: CHEBI:48340 name: glycidyl 2,2-dinitropropyl formal def: "A C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other." [] synonym: "glycidyldinitropropylformal" RELATED [ChEBI:] synonym: "2-{[(2,2-dinitropropoxy)methoxy]methyl}oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O7" RELATED FORMULA [ChEBI:] synonym: "CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHJWYDVYYCEXDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2007056663 "Patent" relationship: has_parent_hydride CHEBI:27561 relationship: has_functional_parent CHEBI:48397 relationship: has_part CHEBI:24366 is_a: CHEBI:35716 [Term] id: CHEBI:63734 name: ketone hydrate def: "A 1,1-diol resulting from the formal addition of water to the carbonyl group of a ketone." [] synonym: "ketone hydrates" RELATED [ChEBI:] synonym: "OC(O)([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:63732 [Term] id: CHEBI:60210 name: precursor Z hydrate def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z." [] synonym: "cPMP" RELATED [SUBMITTER:] synonym: "(4aR,5aR,11aR,12aS)-8-amino-2,12,12-trihydroxy-4a,5a,6,9,11,11a,12,12a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:] synonym: "precursor Z, hydrated" RELATED [SUBMITTER:] synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19675644 "PubMed citation" xref: SUBMITTER:14761975 "PubMed citation" xref: KEGG COMPOUND:C18239 "KEGG COMPOUND" is_a: CHEBI:38163 is_a: CHEBI:38104 is_a: CHEBI:38101 is_a: CHEBI:63734 [Term] id: CHEBI:33854 name: aromatic alcohol alt_id: CHEBI:13818 alt_id: CHEBI:22620 alt_id: CHEBI:2831 is_a: CHEBI:30879 [Term] id: CHEBI:669 name: 1-phenylethanol def: "An aromatic alcohol that has formula C8H10O." [] synonym: "(1-Hydroxyethyl)benzene" RELATED [ChemIDplus:] synonym: "Styrallyl alcohol" RELATED [ChemIDplus:] synonym: "alpha-Methylbenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylphenyl carbinol" RELATED [KEGG COMPOUND:] synonym: "alpha-phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenethyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07112 "KEGG COMPOUND" xref: KEGG COMPOUND:98-85-1 "CAS Registry Number" xref: NIST Chemistry WebBook:98-85-1 "CAS Registry Number" xref: ChEMBL:542861 "ChEMBL COMPOUND" xref: Beilstein:1905149 "Beilstein Registry Number" xref: ChemIDplus:98-85-1 "CAS Registry Number" xref: Gmelin:2959 "Gmelin Registry Number" is_a: CHEBI:33854 [Term] id: CHEBI:16346 name: (S)-1-phenylethanol alt_id: CHEBI:370 alt_id: CHEBI:18726 alt_id: CHEBI:11025 def: "A 1-phenylethanol that has formula C8H10O." [] synonym: "(S)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "(S)-1-Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1445-91-6 "CAS Registry Number" xref: Beilstein:2039797 "Beilstein Registry Number" xref: ChemIDplus:1445-91-6 "CAS Registry Number" xref: Gmelin:26803 "Gmelin Registry Number" xref: ChEMBL:352729 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1445-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C11348 "KEGG COMPOUND" xref: ChEBI:c0266 "UM-BBD compID" is_a: CHEBI:669 relationship: is_enantiomer_of CHEBI:45616 [Term] id: CHEBI:45616 name: (R)-1-phenylethanol alt_id: CHEBI:35670 alt_id: CHEBI:45839 alt_id: CHEBI:45612 def: "A 1-phenylethanol that has formula C8H10O." [] synonym: "(R)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "(1R)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1-PHENYLETHANOL" RELATED [PDBeChem:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:352896 "ChEMBL COMPOUND" xref: ChemIDplus:1517-69-7 "CAS Registry Number" xref: Gmelin:601508 "Gmelin Registry Number" xref: Beilstein:3648469 "Beilstein Registry Number" xref: Beilstein:2039798 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1517-69-7 "CAS Registry Number" xref: PDBeChem:SS2 "PDBeChem" is_a: CHEBI:669 relationship: is_enantiomer_of CHEBI:16346 [Term] id: CHEBI:38713 name: 5-phenylisoxazol-3-ol def: "An aromatic alcohol that has formula C9H7NO2." [] synonym: "5-phenylisoxazol-3(2H)-one" RELATED [ChEBI:] synonym: "5-Phenyl-3(2H)-isoxazolone" RELATED [ChemIDplus:] synonym: "5-phenyl-1,2-oxazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFIJAYAFTQRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:743259 "Beilstein Registry Number" xref: ChemIDplus:939-05-9 "CAS Registry Number" is_a: CHEBI:33854 is_a: CHEBI:55373 [Term] id: CHEBI:38878 name: 1-(4-chlorophenyl)-1H-pyrazol-4-ol def: "An aromatic alcohol that has formula C9H7ClN2O." [] synonym: "1-(4-chlorophenyl)-1H-pyrazol-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7ClN2O" RELATED FORMULA [ChEBI:] synonym: "Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJMACUIRWXDBHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:146695 "Beilstein Registry Number" is_a: CHEBI:33854 is_a: CHEBI:36683 is_a: CHEBI:26410 [Term] id: CHEBI:38966 name: 1-phenyl-1H-1,2,4-triazol-3-ol def: "An aromatic alcohol that has formula C8H7N3O." [] synonym: "1-phenyl-1H-1,2,4-triazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChEBI:] synonym: "Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDMYEHBRNFUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:608488 "Beilstein Registry Number" is_a: CHEBI:33854 relationship: is_tautomer_of CHEBI:38965 relationship: has_parent_hydride CHEBI:38967 [Term] id: CHEBI:49000 name: 2-phenylethanol alt_id: CHEBI:8096 alt_id: CHEBI:44780 def: "An aromatic alcohol that has formula C8H10O." [] synonym: "beta-Phenethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Phenylethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "beta-PEA" RELATED [NIST Chemistry WebBook:] synonym: "Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus:] synonym: "2-PEA" RELATED [ChEBI:] synonym: "beta-Phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "Benzylmethanol" RELATED [ChemIDplus:] synonym: "Benzeneethanol" RELATED [ChemIDplus:] synonym: "beta-Phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:240469 "Gmelin Registry Number" xref: ChEMBL:615362 "ChEMBL COMPOUND" xref: Beilstein:1905732 "Beilstein Registry Number" xref: KEGG COMPOUND:C05853 "KEGG COMPOUND" xref: ChemIDplus:60-12-8 "CAS Registry Number" xref: KEGG COMPOUND:60-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:60-12-8 "CAS Registry Number" xref: PDBeChem:PEL "PDBeChem" is_a: CHEBI:33854 [Term] id: CHEBI:1879 name: 2-(4-hydroxyphenyl)ethanol def: "A phenol substituted at position 4 by a 2-hydroxyethyl group." [] synonym: "4-Hydroxybenzeneethanol" RELATED [ChemIDplus:] synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylethanol" RELATED [KEGG COMPOUND:] synonym: "p-Hydroxyphenethyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:501-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06044 "KEGG COMPOUND" xref: ChEMBL:185506 "ChEMBL COMPOUND" xref: Reaxys:1859884 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:49000 is_a: CHEBI:33853 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35554 relationship: has_role CHEBI:50267 [Term] id: CHEBI:64803 name: 2-(2-hydroxyphenyl)ethanol synonym: "OCCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABFCOJLLBHXNOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:49000 relationship: has_role CHEBI:26619 [Term] id: CHEBI:51586 name: benzoins def: "Compounds containing a benzoin (2-hydroxy-1,2-diphenylethanone) skeleton." [] is_a: CHEBI:33854 is_a: CHEBI:17087 is_a: CHEBI:51571 [Term] id: CHEBI:17682 name: benzoin alt_id: CHEBI:3031 alt_id: CHEBI:22724 alt_id: CHEBI:13880 def: "A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins." [] synonym: "PhCH(OH)COPh" RELATED [ChEBI:] synonym: "Phenylbenzoyl carbinol" RELATED [ChemIDplus:] synonym: "Hydroxy-2-phenyl acetophenone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Hydroxy-alpha-phenylacetophenone" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-phenylacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "PhCOCH(OH)Ph" RELATED [ChEBI:] synonym: "2-Hydroxy-2-phenylacetophenone" RELATED [ChemIDplus:] synonym: "alpha-Hydroxybenzyl phenyl ketone" RELATED [ChemIDplus:] synonym: "phenyl-alpha-hydroxybenzyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylphenylcarbinol" RELATED [ChemIDplus:] synonym: "Phenyl-alpha-hydroxybenzyl ketone" RELATED [ChemIDplus:] synonym: "2-Hydroxy-1,2-diphenylethanone" RELATED [KEGG COMPOUND:] synonym: "Benzoin" EXACT [KEGG COMPOUND:] synonym: "2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:391839 "Reaxys Registry Number" xref: CiteXplore:16107154 "PubMed citation" xref: CiteXplore:17399985 "PubMed citation" xref: ChemIDplus:119-53-9 "CAS Registry Number" xref: ChEMBL:418924 "ChEMBL COMPOUND" xref: CiteXplore:15828829 "PubMed citation" xref: NIST Chemistry WebBook:119-53-9 "CAS Registry Number" xref: Wikipedia:Benzoin "Wikipedia" xref: ChemIDplus:391839 "Beilstein Registry Number" xref: KEGG COMPOUND:C01408 "KEGG COMPOUND" xref: KEGG COMPOUND:119-53-9 "CAS Registry Number" is_a: CHEBI:51586 relationship: has_role CHEBI:35703 [Term] id: CHEBI:51509 name: (R)-benzoin def: "A benzoin that has formula C14H12O2." [] synonym: "(R)-(-)-benzoin" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3200191 "Beilstein Registry Number" is_a: CHEBI:17682 relationship: is_enantiomer_of CHEBI:51510 [Term] id: CHEBI:51510 name: (S)-benzoin def: "A benzoin that has formula C14H12O2." [] synonym: "(S)-(+)-benzoin" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2211318 "Beilstein Registry Number" is_a: CHEBI:17682 relationship: is_enantiomer_of CHEBI:51509 [Term] id: CHEBI:22743 name: benzyl alcohols def: "Compounds containing a phenylmethanol skeleton." [] synonym: "benzylic alcohols" RELATED [ChEBI:] synonym: "benzylic alcohol" RELATED [ChEBI:] is_a: CHEBI:33854 [Term] id: CHEBI:17987 name: benzyl alcohol alt_id: CHEBI:22742 alt_id: CHEBI:3053 alt_id: CHEBI:13888 def: "An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent." [] synonym: "alcool benzylique" RELATED [ChemIDplus:] synonym: "phenylmethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "alcoholum benzylicum" RELATED [ChemIDplus:] synonym: "benzenecarbinol" RELATED [NIST Chemistry WebBook:] synonym: "(hydroxymethyl)benzene" RELATED [ChemIDplus:] synonym: "phenylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-toluenol" RELATED [NIST Chemistry WebBook:] synonym: "Benzylalkohol" RELATED [ChEBI:] synonym: "benzylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Benzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Phenylmethanol" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylbenzene" RELATED [KEGG COMPOUND:] synonym: "Phenylcarbinol" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "Benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11766131 "PubMed citation" xref: Wikipedia:Benzyl_Alcohol "Wikipedia" xref: Gmelin:26514 "Gmelin Registry Number" xref: Beilstein:878307 "Beilstein Registry Number" xref: CiteXplore:21557223 "PubMed citation" xref: CiteXplore:22036973 "PubMed citation" xref: HMDB:HMDB03119 "HMDB" xref: MetaCyc:BENZYL-ALCOHOL "MetaCyc" xref: ChEMBL:135486 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:100-51-6 "CAS Registry Number" xref: Reaxys:878307 "Reaxys Registry Number" xref: ChemIDplus:100-51-6 "CAS Registry Number" xref: UM-BBD:c0278 "UM-BBD compID" xref: KEGG COMPOUND:100-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00556 "KEGG COMPOUND" relationship: has_role CHEBI:46787 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:48318 is_a: CHEBI:22743 [Term] id: CHEBI:48508 name: benzyloxy group relationship: is_substituent_group_from CHEBI:17987 is_a: CHEBI:33456 [Term] id: CHEBI:48488 name: 6-(benzyloxy)-2-chloroquinoline def: "A quinoline that has formula C16H12ClNO." [] synonym: "6-(benzyloxy)-2-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2cc(OCc3ccccc3)ccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYCJPIBUDBOUQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48508 is_a: CHEBI:36683 [Term] id: CHEBI:48487 name: 6-(benzyloxy)-2-phenoxyquinoline def: "A quinoline that has formula C22H17NO2." [] synonym: "6-(benzyloxy)-2-phenoxyquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17NO2" RELATED FORMULA [ChEBI:] synonym: "C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPEYNMHJQVRWIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_part CHEBI:48508 [Term] id: CHEBI:48662 name: ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate def: "A biphenylyl carboxylate ester that has formula C24H21F3O3." [] synonym: "(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester" RELATED [Patent:] synonym: "ethyl [5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXQYJDWWXUUYCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 relationship: has_part CHEBI:48508 [Term] id: CHEBI:48665 name: ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate def: "A biphenylyl carboxylate ester that has formula C27H27F3O3." [] synonym: "ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "C27H27F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FPNCIWGMSIVXLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" relationship: has_part CHEBI:48508 is_a: CHEBI:48663 [Term] id: CHEBI:24679 name: hydroxybenzyl alcohol is_a: CHEBI:22743 [Term] id: CHEBI:17069 name: 3-hydroxybenzyl alcohol alt_id: CHEBI:11830 alt_id: CHEBI:1540 alt_id: CHEBI:20066 def: "A hydroxybenzyl alcohol that has formula C7H8O2." [] synonym: "3-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKVJCVWFVRATSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03351 "KEGG COMPOUND" xref: KEGG COMPOUND:620-24-6 "CAS Registry Number" xref: ChEBI:c0054 "UM-BBD compID" is_a: CHEBI:33853 is_a: CHEBI:24679 [Term] id: CHEBI:16464 name: salicyl alcohol alt_id: CHEBI:974 alt_id: CHEBI:26592 alt_id: CHEBI:15059 alt_id: CHEBI:9004 def: "A hydroxybenzyl alcohol that has formula C7H8O2." [] synonym: "2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "2-(Hydroxymethyl)phenol" RELATED [KEGG COMPOUND:] synonym: "Salicyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Saligenin" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:135100 "ChEMBL COMPOUND" xref: KEGG COMPOUND:90-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C02323 "KEGG COMPOUND" is_a: CHEBI:24679 [Term] id: CHEBI:17814 name: salicin alt_id: CHEBI:26591 alt_id: CHEBI:15058 alt_id: CHEBI:9002 def: "An aryl beta-D-glucoside that is the beta-D-glucoside of the phenolic hydroxy group of salicyl alcohol." [] synonym: "2-(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "o-(hydroxymethyl)phenyl beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-salicin" RELATED [ChEBI:] synonym: "saligenin beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "salicyl alcohol glucoside" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "2(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "Salicoside" RELATED [KEGG COMPOUND:] synonym: "Salicin" EXACT [KEGG COMPOUND:] synonym: "C13H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFMICBWJRZIBI-UJPOAAIJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:89593 "Reaxys Registry Number" xref: Wikipedia:Salicin "Wikipedia" xref: KEGG COMPOUND:C01451 "KEGG COMPOUND" xref: CiteXplore:21449910 "PubMed citation" xref: CiteXplore:20883292 "PubMed citation" xref: ChemIDplus:138-52-3 "CAS Registry Number" xref: ChEMBL:543229 "ChEMBL COMPOUND" xref: CiteXplore:21226125 "PubMed citation" xref: CiteXplore:12221594 "PubMed citation" xref: NIST Chemistry WebBook:138-52-3 "CAS Registry Number" xref: KEGG COMPOUND:138-52-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16464 is_a: CHEBI:28749 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35544 is_a: CHEBI:15734 relationship: has_role CHEBI:26619 [Term] id: CHEBI:25281 name: methylbenzyl alcohol is_a: CHEBI:22743 [Term] id: CHEBI:27724 name: 2-Methylbenzyl alcohol alt_id: CHEBI:1198 alt_id: CHEBI:19690 is_a: CHEBI:25281 [Term] id: CHEBI:27995 name: 3-Methylbenzyl alcohol alt_id: CHEBI:1593 alt_id: CHEBI:20123 is_a: CHEBI:25281 [Term] id: CHEBI:1895 name: 4-methylbenzyl alcohol alt_id: CHEBI:25828 def: "A methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group." [] synonym: "4-Tolylcarbinol" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxy-p-xylene" RELATED [KEGG COMPOUND:] synonym: "4-(Hydroxymethyl)toluene" RELATED [ChemIDplus:] synonym: "4-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "p-Methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "p-Tolylcarbinol" RELATED [ChemIDplus:] synonym: "p-Tolyl alcohol" RELATED [ChemIDplus:] synonym: "(4-methylphenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06757 "KEGG COMPOUND" xref: ChEMBL:248575 "ChEMBL COMPOUND" xref: KEGG COMPOUND:589-18-4 "CAS Registry Number" is_a: CHEBI:25281 [Term] id: CHEBI:27628 name: p-Cumic alcohol alt_id: CHEBI:25823 alt_id: CHEBI:10622 is_a: CHEBI:22743 [Term] id: CHEBI:18353 name: vanillyl alcohol alt_id: CHEBI:27279 alt_id: CHEBI:15303 alt_id: CHEBI:1843 def: "A benzyl alcohol that has formula C8H10O3." [] synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "Vanillyl alcohol" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CO)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0588 "UM-BBD compID" xref: KEGG COMPOUND:498-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C06317 "KEGG COMPOUND" is_a: CHEBI:22743 [Term] id: CHEBI:48220 name: 2,4-dichlorobenzyl alcohol def: "A benzyl alcohol that has formula C7H6Cl2O." [] synonym: "2,4-dichlorobenzenemethanol" RELATED [ChemIDplus:] synonym: "Dybenal" RELATED [ChemIDplus:] synonym: "2,4-dichlorobenzyl alcohol" EXACT [ChemIDplus:] synonym: "(2,4-dichlorophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6Cl2O" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBHODFSFBXJZNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1777-82-8 "CAS Registry Number" xref: ChemIDplus:1448652 "Beilstein Registry Number" xref: Gmelin:603029 "Gmelin Registry Number" relationship: has_role CHEBI:48218 is_a: CHEBI:22743 [Term] id: CHEBI:62150 name: (3,4-dimethoxyphenyl)methanol def: "A benzyl alcohol that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups." [] synonym: "veratrole alcohol" RELATED [ChEBI:] synonym: "(3,4-dimethoxyphenyl)methanol" EXACT [UniProt:] synonym: "veratryl alcohol" RELATED [SUBMITTER:] synonym: "3,4-dimethoxybenzyl alcohol" RELATED [ChemIDplus:] synonym: "3,4-dimethoxyphenylmethyl alcohol" RELATED [ChemIDplus:] synonym: "(3,4-dimethoxyphenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dimethoxybenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C9H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CO)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OEGPRYNGFWGMMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:639388 "Reaxys Registry Number" xref: CiteXplore:11164314 "PubMed citation" xref: CiteXplore:7673205 "PubMed citation" xref: SUBMITTER:CPD-12798 "MetaCyc" xref: ChemIDplus:93-03-8 "CAS Registry Number" xref: NIST Chemistry WebBook:93-03-8 "CAS Registry Number" is_a: CHEBI:22743 is_a: CHEBI:15734 [Term] id: CHEBI:62527 name: (3-phenoxyphenyl)methanol def: "Benzyl alcohol bearing a phenoxy substituent at C-3." [] synonym: "(3-phenoxyphenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Phenoxybenzyl alcohol" RELATED [ChemIDplus:] synonym: "3-Phenoxybenzenemethanol" RELATED [ChemIDplus:] synonym: "3-(Hydroxymethyl)diphenyl ether" RELATED [ChemIDplus:] synonym: "(3-phenoxyphenyl)methanol" EXACT [UniProt:] synonym: "3-Phenoxybenzyl alcohol" RELATED [ChemIDplus:] synonym: "1-hydroxymethyl-3-phenoxybenzene" RELATED [ChEBI:] synonym: "3-Phenoxybenzylalcohol" RELATED [ChemIDplus:] synonym: "3-PBOH" RELATED [ChEBI:] synonym: "C13H12O2" RELATED FORMULA [ChEBI:] synonym: "OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:475312 "Reaxys Registry Number" xref: ChEMBL:1310407 "ChEMBL COMPOUND" xref: Patent:EP0202838 "Patent" xref: ChemIDplus:475312 "Beilstein Registry Number" xref: ChemIDplus:13826-35-2 "CAS Registry Number" xref: Patent:EP0394042 "Patent" xref: MetaCyc:CPD-13113 "MetaCyc" is_a: CHEBI:22743 [Term] id: CHEBI:41214 name: 4-nitrobenzyl alcohol def: "Benzyl alcohol substituted at the para-position by a nitro group." [] synonym: "(4-nitrophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(hydroxymethyl)nitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitrobenzenemethanol" RELATED [ChemIDplus:] synonym: "p-nitrobenzyl alcohol" RELATED [ChemIDplus:] synonym: "PARANITROBENZYL ALCOHOL" RELATED [PDBeChem:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JKTYGPATCNUWKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9223277 "PubMed citation" xref: ChemIDplus:619-73-8 "CAS Registry Number" xref: PDBeChem:BPN "PDBeChem" xref: Beilstein:1424026 "Beilstein Registry Number" xref: ChEMBL:353576 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:619-73-8 "CAS Registry Number" is_a: CHEBI:22743 is_a: CHEBI:35716 [Term] id: CHEBI:22640 name: aryl alcohol is_a: CHEBI:30879 [Term] id: CHEBI:24026 name: fatty alcohol def: "An aliphatic alcohol consisting of a chain of 8 to 22 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched." [] synonym: "Fettalkohole" RELATED [ChEBI:] synonym: "alcool gras" RELATED [ChEBI:] synonym: "fatty alcohols" RELATED [ChEBI:] synonym: "fatty alcohol" EXACT [ChEBI:] synonym: "fatty alcohols" RELATED [LIPID MAPS:] synonym: "Fettalkohol" RELATED [ChEBI:] xref: LIPID MAPS:LMFA05 "LIPID MAPS class" is_a: CHEBI:30879 is_a: CHEBI:18059 [Term] id: CHEBI:28903 name: decan-1-ol alt_id: CHEBI:10605 alt_id: CHEBI:41909 alt_id: CHEBI:23569 def: "A fatty alcohol that has formula C10H22O." [] synonym: "n-decyl alcohol" RELATED [ChemIDplus:] synonym: "n-decan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "decan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "caprinic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "capric alcohol" RELATED [NIST Chemistry WebBook:] synonym: "nonylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "n-Decanol" RELATED [KEGG COMPOUND:] synonym: "1-Decanol" RELATED [KEGG COMPOUND:] synonym: "C10H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-30-1 "CAS Registry Number" xref: ChEMBL:133075 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:112-30-1 "CAS Registry Number" xref: Beilstein:1735221 "Beilstein Registry Number" xref: LIPID MAPS:LMFA05000062 "LIPID MAPS instance" xref: Gmelin:218613 "Gmelin Registry Number" xref: KEGG COMPOUND:C01633 "KEGG COMPOUND" xref: KEGG COMPOUND:112-30-1 "CAS Registry Number" is_a: CHEBI:24026 [Term] id: CHEBI:63919 name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol def: "A fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group." [] synonym: "1H,1H,2H,2H-Perfluorodecanol" RELATED [ChemIDplus:] synonym: "8:2 FTOH" RELATED [ChEBI:] synonym: "2-perfluorooctylethanol" RELATED [ChEBI:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(perfluorooctyl)ethanol" RELATED [ChEBI:] synonym: "8:2 fluorotelomer alcohol" RELATED [ChEBI:] synonym: "1,1,2,2-Tetrahydroperfluoro-1-decanol" RELATED [ChemIDplus:] synonym: "C10H5F17O" RELATED FORMULA [ChEBI:] synonym: "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJUBFBTUBACDHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21984479 "PubMed citation" xref: CiteXplore:20721549 "PubMed citation" xref: Reaxys:2227487 "Reaxys Registry Number" xref: CiteXplore:18186332 "PubMed citation" xref: CiteXplore:20836064 "PubMed citation" xref: NIST Chemistry WebBook:678-39-7 "CAS Registry Number" xref: CiteXplore:20518507 "PubMed citation" xref: ChemIDplus:678-39-7 "CAS Registry Number" xref: CiteXplore:19879662 "PubMed citation" xref: CiteXplore:22208757 "PubMed citation" xref: CiteXplore:22120539 "PubMed citation" xref: CiteXplore:20836063 "PubMed citation" is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:28903 is_a: CHEBI:63922 [Term] id: CHEBI:28878 name: dodecan-1-ol alt_id: CHEBI:23861 alt_id: CHEBI:39605 alt_id: CHEBI:4678 def: "A fatty alcohol that has formula C12H26O." [] synonym: "dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxydodecane" RELATED [ChemIDplus:] synonym: "Lauroyl alcohol" RELATED [ChemIDplus:] synonym: "Undecyl carbinol" RELATED [ChemIDplus:] synonym: "n-Dodecan-1-ol" RELATED [ChemIDplus:] synonym: "n-Lauryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Lauryl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-Dodecanol" RELATED [KEGG COMPOUND:] synonym: "Dodecyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Dodecylalcohol" RELATED [KEGG COMPOUND:] synonym: "C12H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-53-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-53-8 "CAS Registry Number" xref: LIPID MAPS:LMFA05000001 "LIPID MAPS instance" xref: ChEMBL:132781 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02277 "KEGG COMPOUND" xref: KEGG COMPOUND:112-53-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28817 is_a: CHEBI:24026 [Term] id: CHEBI:28415 name: hexacosan-1-ol alt_id: CHEBI:5694 alt_id: CHEBI:24537 def: "A fatty alcohol that has formula C26H54O." [] synonym: "n-hexacosanol" RELATED [NIST Chemistry WebBook:] synonym: "ceryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexacosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "cerylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "1-Hexacosanol" RELATED [KEGG COMPOUND:] synonym: "C26H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IRHTZOCLLONTOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:506-52-5 "CAS Registry Number" xref: ChemIDplus:506-52-5 "CAS Registry Number" xref: LIPID MAPS:LMFA05000002 "LIPID MAPS instance" xref: Beilstein:1783162 "Beilstein Registry Number" xref: KEGG COMPOUND:C08381 "KEGG COMPOUND" xref: KEGG COMPOUND:506-52-5 "CAS Registry Number" is_a: CHEBI:24026 [Term] id: CHEBI:16125 name: hexadecan-1-ol alt_id: CHEBI:24538 alt_id: CHEBI:5696 alt_id: CHEBI:14396 alt_id: CHEBI:45015 def: "A fatty alcohol that has formula C16H34O." [] synonym: "1-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "hexadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cetanol" RELATED [ChemIDplus:] synonym: "cetanol" RELATED [ChemIDplus:] synonym: "Cetylalkohol" RELATED [ChEBI:] synonym: "n-1-hexadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "Palmityl alcohol" RELATED [KEGG COMPOUND:] synonym: "Cetyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "16-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "HEXADECAN-1-OL" EXACT [PDBeChem:] synonym: "C16H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:36653-82-4 "CAS Registry Number" xref: ChEMBL:133254 "ChEMBL COMPOUND" xref: ChemIDplus:36653-82-4 "CAS Registry Number" xref: Wikipedia:Cetyl_Alcohol "Wikipedia" xref: LIPID MAPS:LMFA05000061 "LIPID MAPS instance" xref: KEGG COMPOUND:C00823 "KEGG COMPOUND" xref: KEGG COMPOUND:36653-82-4 "CAS Registry Number" xref: PDBeChem:PL3 "PDBeChem" is_a: CHEBI:24026 [Term] id: CHEBI:28243 name: octacosan-1-ol alt_id: CHEBI:25625 alt_id: CHEBI:7721 def: "A fatty alcohol that has formula C28H58O." [] synonym: "octacosyl alcohol" RELATED [ChemIDplus:] synonym: "montanyl alcohol" RELATED [ChemIDplus:] synonym: "n-octacosanol" RELATED [ChEBI:] synonym: "octacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Octacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Octacosanol" RELATED [KEGG COMPOUND:] synonym: "1-Octacosanol" RELATED [KEGG COMPOUND:] synonym: "C28H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CNNRPFQICPFDPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:557-61-9 "CAS Registry Number" xref: LIPID MAPS:LMFA05000003 "LIPID MAPS instance" xref: Beilstein:1786879 "Beilstein Registry Number" xref: KEGG COMPOUND:C08387 "KEGG COMPOUND" xref: KEGG COMPOUND:557-61-9 "CAS Registry Number" is_a: CHEBI:24026 [Term] id: CHEBI:28409 name: triacontan-1-ol alt_id: CHEBI:27089 alt_id: CHEBI:9663 def: "A fatty alcohol that has formula C30H62O." [] synonym: "melissyl alcohol" RELATED [ChemIDplus:] synonym: "triacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "triacontyl alcohol" RELATED [ChemIDplus:] synonym: "n-triacontanol" RELATED [ChEBI:] synonym: "Triacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "1-Triacontanol" RELATED [KEGG COMPOUND:] synonym: "Myricyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C30H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=REZQBEBOWJAQKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1711965 "Beilstein Registry Number" xref: ChemIDplus:593-50-0 "CAS Registry Number" xref: LIPID MAPS:LMFA05000006 "LIPID MAPS instance" xref: ChEMBL:718062 "ChEMBL COMPOUND" xref: KEGG COMPOUND:593-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C08392 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:41200 name: bombykol alt_id: CHEBI:41197 alt_id: CHEBI:37893 def: "A fatty alcohol that has formula C16H30O." [] synonym: "(Z,E)-10,12-Hexadecadien-1-ol" RELATED [ChemIDplus:] synonym: "(10E,12Z)-hexadeca-10,12-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobombycol" RELATED [ChemIDplus:] synonym: "10E,12Z-hexadecadien-1-ol" RELATED [LIPID MAPS:] synonym: "hexadeca-10E,12Z-dien-1-ol" RELATED [LIPID MAPS:] synonym: "C16H30O" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C=C/CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CIVIWCVVOFNUST-SCFJQAPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:765-17-3 "CAS Registry Number" xref: LIPID MAPS:LMFA05000007 "LIPID MAPS instance" relationship: has_role CHEBI:26013 is_a: CHEBI:24026 [Term] id: CHEBI:40407 name: 2-octaprenylphenol alt_id: CHEBI:40398 alt_id: CHEBI:1236 def: "A fatty alcohol that has formula C46H70O." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL" RELATED [PDBeChem:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "C46H70O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=VUNQJPPPTJIREN-CMAXTTDKSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:8PP "PDBeChem" xref: KEGG COMPOUND:C05810 "KEGG COMPOUND" is_a: CHEBI:24026 is_a: CHEBI:33853 [Term] id: CHEBI:7611 name: nonacosan-10-ol def: "A fatty alcohol that has formula C29H60O." [] synonym: "nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2606-50-0 "CAS Registry Number" xref: Beilstein:1727225 "Beilstein Registry Number" xref: Beilstein:1790020 "Beilstein Registry Number" xref: ChemIDplus:2606-50-0 "CAS Registry Number" is_a: CHEBI:24026 relationship: has_parent_hydride CHEBI:7613 [Term] id: CHEBI:32947 name: (R)-nonacosan-10-ol def: "A nonacosan-10-ol that has formula C29H60O." [] synonym: "(10R)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-GDLZYMKVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6684819 "Beilstein Registry Number" is_a: CHEBI:7611 relationship: is_enantiomer_of CHEBI:32948 [Term] id: CHEBI:32948 name: (S)-nonacosan-10-ol def: "A nonacosan-10-ol that has formula C29H60O." [] synonym: "(10S)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-LJAQVGFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6684820 "Beilstein Registry Number" is_a: CHEBI:7611 relationship: is_enantiomer_of CHEBI:32947 [Term] id: CHEBI:31000 name: docosan-1-ol def: "A fatty alcohol that has formula C22H46O." [] synonym: "docosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "docosanol" RELATED [ChemIDplus:] synonym: "behenic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "docosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-docosanol" RELATED [ChemIDplus:] synonym: "1-docosanol" RELATED [ChemIDplus:] synonym: "Abreva" RELATED [ChemIDplus:] synonym: "Tadenan" RELATED [ChemIDplus:] synonym: "behenyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C22H46O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOPFSRXAKWQILS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774404 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA05000008 "LIPID MAPS instance" xref: Beilstein:1770470 "Beilstein Registry Number" xref: Wikipedia:Docosanol "Wikipedia" xref: NIST Chemistry WebBook:661-19-8 "CAS Registry Number" xref: ChemIDplus:30303-65-2 "CAS Registry Number" xref: ChemIDplus:661-19-8 "CAS Registry Number" is_a: CHEBI:24026 relationship: has_parent_hydride CHEBI:46050 [Term] id: CHEBI:50405 name: (Z)-octadec-11-enol def: "A fatty alcohol that has formula C18H36O." [] synonym: "cis-11-octadecenol" RELATED [ChEBI:] synonym: "(11Z)-octadec-11-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=XMLQWXUVTXCDDL-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1818012 "Beilstein Registry Number" is_a: CHEBI:24026 [Term] id: CHEBI:32154 name: stearyl alcohol def: "A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms." [] synonym: "Stearylalkohol" RELATED [ChEBI:] synonym: "octadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanol" RELATED [ChemIDplus:] synonym: "n-1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "stearyl alcohol" EXACT [ChemIDplus:] synonym: "n-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-octadecyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyoctadecane" RELATED [ChemIDplus:] synonym: "C18H38O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDOVTGHNKAZLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01924 "KEGG DRUG" xref: ChemIDplus:112-92-5 "CAS Registry Number" xref: ChemIDplus:1362907 "Beilstein Registry Number" xref: NIST Chemistry WebBook:112-92-5 "CAS Registry Number" xref: ChEMBL:133153 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:32926 is_a: CHEBI:24026 [Term] id: CHEBI:35985 name: hentriacontan-16-ol def: "A fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms." [] synonym: "hentriacontan-16-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "16-hentriacontanol" RELATED [NIST Chemistry WebBook:] synonym: "C31H64O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDFUWPQRCVRHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1712354 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1070-54-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5659 is_a: CHEBI:24026 [Term] id: CHEBI:35986 name: nonan-1-ol alt_id: CHEBI:42305 alt_id: CHEBI:32893 alt_id: CHEBI:34109 def: "A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms." [] synonym: "NONAN-1-OL" EXACT [PDBeChem:] synonym: "Nonylalkohol" RELATED [ChEBI:] synonym: "nonan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pelargonalkohol" RELATED [ChEBI:] synonym: "nonyl alcohol" RELATED [ChemIDplus:] synonym: "pelargonic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "nonalol" RELATED [NIST Chemistry WebBook:] synonym: "octyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "n-nonanol" RELATED [NIST Chemistry WebBook:] synonym: "1-Nonanol" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxynonane" RELATED [KEGG COMPOUND:] synonym: "n-Nonyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C9H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:132814 "ChEMBL COMPOUND" xref: PDBeChem:F09 "PDBeChem" xref: NIST Chemistry WebBook:143-08-8 "CAS Registry Number" xref: ChemIDplus:143-08-8 "CAS Registry Number" xref: Beilstein:969213 "Beilstein Registry Number" xref: Gmelin:406178 "Gmelin Registry Number" xref: KEGG COMPOUND:143-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C14696 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:32892 is_a: CHEBI:24026 [Term] id: CHEBI:37868 name: octanol def: "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eight carbon atoms." [] synonym: "octanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oktanol" RELATED [ChEBI:] synonym: "octyl alcohol" RELATED [ChEBI:] synonym: "n-octanol" RELATED [ChEBI:] synonym: "Oktylalkohol" RELATED [ChEBI:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29063-28-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:17590 is_a: CHEBI:24026 [Term] id: CHEBI:16188 name: octan-1-ol alt_id: CHEBI:25642 alt_id: CHEBI:11269 alt_id: CHEBI:25643 alt_id: CHEBI:660 alt_id: CHEBI:44579 def: "An octanol that has formula C8H18O." [] synonym: "capryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "primary octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "caprylic alcohol" RELATED [ChemIDplus:] synonym: "n-octan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyoctane" RELATED [ChemIDplus:] synonym: "1-Oktanol" RELATED [ChEBI:] synonym: "octan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heptyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "1-Octanol" RELATED [KEGG COMPOUND:] synonym: "OCTAN-1-OL" EXACT [PDBeChem:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBPLFHHGFOOTCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1697461 "Beilstein Registry Number" xref: Gmelin:82528 "Gmelin Registry Number" xref: ChEMBL:132815 "ChEMBL COMPOUND" xref: ChemIDplus:111-87-5 "CAS Registry Number" xref: UM-BBD:c0045 "UM-BBD compID" xref: NIST Chemistry WebBook:111-87-5 "CAS Registry Number" xref: KEGG COMPOUND:111-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C00756 "KEGG COMPOUND" xref: PDBeChem:OC9 "PDBeChem" is_a: CHEBI:37868 is_a: CHEBI:15734 [Term] id: CHEBI:37869 name: octan-2-ol def: "An octanol that has formula C8H18O." [] synonym: "hexylmethylcarbinol" RELATED [ChemIDplus:] synonym: "s-octyl alcohol" RELATED [ChemIDplus:] synonym: "1-methyl-1-heptanol" RELATED [ChemIDplus:] synonym: "1-methylheptyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "2-octyl alcohol" RELATED [ChemIDplus:] synonym: "methyl hexyl carbinol" RELATED [ChemIDplus:] synonym: "methylhexylcarbinol" RELATED [ChemIDplus:] synonym: "sec-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "n-octan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "sec-caprylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "secondary caprylic alcohol" RELATED [ChemIDplus:] synonym: "beta-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexyl methyl carbinol" RELATED [ChemIDplus:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:123-96-6 "CAS Registry Number" xref: Beilstein:1719322 "Beilstein Registry Number" xref: ChEMBL:545113 "ChEMBL COMPOUND" xref: Gmelin:131016 "Gmelin Registry Number" is_a: CHEBI:37868 [Term] id: CHEBI:37870 name: (2S)-octan-2-ol def: "An octan-2-ol that has formula C8H18O." [] synonym: "(S)-(+)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "d-octan-2-ol" RELATED [ChemIDplus:] synonym: "(2S)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-octanol" RELATED [ChemIDplus:] synonym: "(S)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4229684 "Beilstein Registry Number" xref: ChemIDplus:6169-06-8 "CAS Registry Number" xref: NIST Chemistry WebBook:6169-06-8 "CAS Registry Number" xref: Beilstein:3587249 "Beilstein Registry Number" xref: Beilstein:1719323 "Beilstein Registry Number" xref: Gmelin:602006 "Gmelin Registry Number" is_a: CHEBI:37869 relationship: is_enantiomer_of CHEBI:37871 [Term] id: CHEBI:37871 name: (2R)-octan-2-ol def: "An octan-2-ol that has formula C8H18O." [] synonym: "(R)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "l-octan-2-ol" RELATED [ChemIDplus:] synonym: "(2R)-2-octanol" RELATED [ChemIDplus:] synonym: "(2R)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719324 "Beilstein Registry Number" xref: ChemIDplus:5978-70-1 "CAS Registry Number" xref: Beilstein:3647928 "Beilstein Registry Number" xref: Beilstein:4349367 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5978-70-1 "CAS Registry Number" xref: Gmelin:1006406 "Gmelin Registry Number" is_a: CHEBI:37869 relationship: is_enantiomer_of CHEBI:37870 [Term] id: CHEBI:26191 name: polyol def: "A compound that contains three or more hydroxyl groups." [] synonym: "polyols" RELATED [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:27136 name: triol def: "A chemical compound containing three hydroxy groups." [] synonym: "triols" RELATED [ChEBI:] is_a: CHEBI:26191 [Term] id: CHEBI:17754 name: glycerol alt_id: CHEBI:24351 alt_id: CHEBI:131422 alt_id: CHEBI:14334 alt_id: CHEBI:5448 alt_id: CHEBI:42998 def: "An triol that is propane substituted at positions 1, 2 and 3 by hydroxy groups." [] synonym: "glycerol" RELATED INN [ChemIDplus:] synonym: "Gro" RELATED [JCBN:] synonym: "glycerol" EXACT [ChEBI:] synonym: "glycyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyzerin" RELATED [ChEBI:] synonym: "Glyceritol" RELATED [HMDB:] synonym: "glycerine" RELATED [ChEBI:] synonym: "Oelsuess" RELATED [ChEBI:] synonym: "Propanetriol" RELATED [HMDB:] synonym: "Trihydroxypropane" RELATED [HMDB:] synonym: "glycerolum" RELATED INN [ChemIDplus:] synonym: "Glycerol" EXACT [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Propanetriol" RELATED [KEGG COMPOUND:] synonym: "Glycerin" RELATED [KEGG COMPOUND:] synonym: "GLYCEROL" EXACT [PDBeChem:] synonym: "C3H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:635685 "Reaxys Registry Number" xref: CiteXplore:14563847 "PubMed citation" xref: CiteXplore:19184438 "PubMed citation" xref: DrugBank:DB04077 "DrugBank" xref: PDB:2D03 "PDB" xref: CiteXplore:17979222 "PubMed citation" xref: PDB:2AJS "PDB" xref: Wikipedia:Glycerol "Wikipedia" xref: Gmelin:26279 "Gmelin Registry Number" xref: HMDB:HMDB00131 "HMDB" xref: CiteXplore:11958517 "PubMed citation" xref: KEGG DRUG:D00028 "KEGG DRUG" xref: Beilstein:635685 "Beilstein Registry Number" xref: NIST Chemistry WebBook:56-81-5 "CAS Registry Number" xref: MetaCyc:GLYCEROL "MetaCyc" xref: CiteXplore:16651733 "PubMed citation" xref: CiteXplore:15786693 "PubMed citation" xref: CiteXplore:19795216 "PubMed citation" xref: CiteXplore:14559393 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:15342117 "PubMed citation" xref: CiteXplore:19460032 "PubMed citation" xref: CiteXplore:19231894 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: ChemIDplus:56-81-5 "CAS Registry Number" xref: UM-BBD:c0066 "UM-BBD compID" xref: ChEMBL:7031247 "PubMed citation" xref: ChEMBL:12672239 "PubMed citation" xref: ChEMBL:7392035 "PubMed citation" xref: KEGG COMPOUND:C00116 "KEGG COMPOUND" xref: KEGG COMPOUND:56-81-5 "CAS Registry Number" xref: PDBeChem:GOL "PDBeChem" is_a: CHEBI:17522 relationship: has_role CHEBI:26619 is_a: CHEBI:27136 [Term] id: CHEBI:35741 name: glycerolipid def: "Any member of the group of lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified." [] synonym: "glycerolipids" RELATED [ChEBI:] xref: CiteXplore:18606873 "PubMed citation" is_a: CHEBI:18059 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:33308 [Term] id: CHEBI:47778 name: glyceride alt_id: CHEBI:13730 alt_id: CHEBI:22230 def: "Any ester of glycerol (propane-1,2,3-triol) with fatty acids." [] synonym: "glycerides" RELATED [ChEBI:] synonym: "acylglycerol" RELATED [UniProt:] synonym: "acylglycerols" RELATED [ChEBI:] synonym: "glyceride" EXACT [ChEBI:] synonym: "glycerides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35741 [Term] id: CHEBI:18035 name: diglyceride alt_id: CHEBI:4481 alt_id: CHEBI:14135 alt_id: CHEBI:23653 synonym: "diacylglycerols" RELATED [LIPID MAPS:] synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "diglycerides" RELATED [ChEBI:] synonym: "Diglyceride" EXACT [KEGG COMPOUND:] synonym: "Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "a diacylglycerol" RELATED [UniProt:] synonym: "di-O-acylglycerols" RELATED [ChEBI:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMGL0201 "LIPID MAPS class" xref: KEGG COMPOUND:C00165 "KEGG COMPOUND" is_a: CHEBI:47778 [Term] id: CHEBI:41847 name: (S)-1,2-dioctadecanoylglycerol def: "A 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl." [] synonym: "(2S)-3-hydroxypropane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-hydroxypropane-1,2-diyl distearoate" RELATED [ChEBI:] synonym: "(S)-1,2-distearoylglycerol" RELATED [ChEBI:] synonym: "DG(18:0/18:0/0:0)" RELATED [LIPID MAPS:] synonym: "1,2-dioctadecanoyl-sn-glycerol" RELATED [LIPID MAPS:] synonym: "(S)-2,3-bis-stearoyloxy-propan-1-ol" RELATED [ChEBI:] synonym: "(-)-(S)-Glycerin-1,2-distearat" RELATED [ChEBI:] synonym: "diacyl glycerol" RELATED [ChEBI:] synonym: "1,2-distearoyl-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-1,2-bis-O-stearylglycerol" RELATED [ChEBI:] synonym: "(S)-(-)-1,2-distearoyl-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-stearoyl-sn-glycerol" RELATED [ChEBI:] synonym: "C39H76O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHUSDOQQWJGJQS-QNGWXLTQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1694860 "PubMed citation" xref: Reaxys:1730306 "Reaxys Registry Number" xref: PDBeChem:DGA "PDBeChem" xref: LIPID MAPS:LMGL02010037 "LIPID MAPS instance" is_a: CHEBI:18035 is_a: CHEBI:17815 [Term] id: CHEBI:49172 name: 1,2-diglyceride alt_id: CHEBI:18900 alt_id: CHEBI:11151 synonym: "1,2-diglyceride" EXACT [ChEBI:] synonym: "1,2-diglycerides" RELATED [ChEBI:] synonym: "1,2-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diacylglycerols" RELATED [ChEBI:] synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:] synonym: "OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:18035 [Term] id: CHEBI:11152 name: 1,2-didecanoylglycerol def: "A 1,2-diglyceride that has formula C23H44O5." [] synonym: "3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicaprin" RELATED [ChemIDplus:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1805171 "Beilstein Registry Number" xref: ChemIDplus:17863-69-3 "CAS Registry Number" xref: ChEMBL:1312361 "ChEMBL COMPOUND" is_a: CHEBI:49172 [Term] id: CHEBI:18155 name: (S)-1,2-didecanoylglycerol alt_id: CHEBI:49559 alt_id: CHEBI:499 alt_id: CHEBI:18884 def: "A 1,2-didecanoylglycerol that has formula C23H44O5." [] synonym: "(2S)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-1,2-didecanoylglycerol" RELATED [ChemIDplus:] synonym: "1,2-di-O-decanoylglycerol" RELATED [JCBN:] synonym: "1,2-didecanoyl-sn-glycerol" RELATED [UniProt:] synonym: "1,2-Didecanoyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Didecanoylglycerol" RELATED [KEGG COMPOUND:] synonym: "C23H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-NRFANRHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1715874 "Beilstein Registry Number" xref: KEGG COMPOUND:C03199 "KEGG COMPOUND" xref: ChemIDplus:60514-49-0 "CAS Registry Number" is_a: CHEBI:11152 relationship: is_enantiomer_of CHEBI:49181 is_a: CHEBI:17815 [Term] id: CHEBI:49181 name: (R)-1,2-didecanoylglycerol def: "A 1,2-didecanoylglycerol that has formula C23H44O5." [] synonym: "(2R)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8362656 "Beilstein Registry Number" is_a: CHEBI:11152 relationship: is_enantiomer_of CHEBI:18155 [Term] id: CHEBI:52323 name: 1,2-dioleoylglycerol def: "A 1,2-diglyceride that has formula C39H72O5." [] synonym: "1,2-Diolein" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "C39H72O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSHUZFNMVJNKX-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2442-61-7 "CAS Registry Number" xref: Beilstein:1730458 "Beilstein Registry Number" is_a: CHEBI:49172 [Term] id: CHEBI:61799 name: beta-D-galactopyranosyl diglyceride alt_id: CHEBI:63888 def: "A galactosylglycerol derivative consisting of a 1,2-diglyceride having a beta-D-galactosyl residue attached at the 3-position." [] synonym: "3-beta-D-galactopyranosyl-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "1,2-diacyl-3-beta-D-galactosylglycerol" RELATED [ChEBI:] synonym: "3-beta-galactopyranosyl-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "beta-galactopyranosyldiglyceride" RELATED [ChEBI:] synonym: "monogalactosyl diglyceride" RELATED [ChEBI:] synonym: "monogalactosyldiglyceride" RELATED [ChEBI:] synonym: "beta-D-galactosyldiacylglycerol" RELATED [ChEBI:] synonym: "3-beta-galactosyl-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "3-beta-D-galactosyl-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "1,2-diacyl-3-beta-D-galactosylglycerols" RELATED [ChEBI:] synonym: "C11H16O10R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:7542630 "PubMed citation" relationship: has_functional_parent CHEBI:49172 is_a: CHEBI:63425 is_a: CHEBI:24145 [Term] id: CHEBI:63887 name: 1,2-dioleoyl-3-beta-D-galactosylglycerol def: "A beta-D-galactopyranosyl diglyceride in which the acyl groups at the 1- and 2-positions are both oleoyl." [] synonym: "3-O-beta-D-Galp-1,2-di-O-Ole-GRO" RELATED [ChEBI:] synonym: "3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-oleoyl-3-O-(beta-D-galactopyranosyl)glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-oleoyl-3-O-(beta-D-galactosyl)glycerol" RELATED [ChEBI:] synonym: "C45H82O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38?,39-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYKCSQSTKDUTFT-XXRZMIAZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11028807 "Reaxys Registry Number" xref: ChEMBL:496400 "ChEMBL COMPOUND" is_a: CHEBI:61799 [Term] id: CHEBI:63775 name: 1,2-dioleoyl-3-beta-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl." [] synonym: "1,2-di-O-oleoyl-3-O-(beta-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-beta-D-Galp-1,2-di-O-Ole-sn-GRO" RELATED [ChEBI:] synonym: "1,2-di-O-oleoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H82O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYKCSQSTKDUTFT-KMILUJHCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9248316 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:17615 is_a: CHEBI:63887 [Term] id: CHEBI:17615 name: 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:12950 alt_id: CHEBI:4151 alt_id: CHEBI:11144 alt_id: CHEBI:493 synonym: "3-beta-D-Galactosyl-1,2-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyldiacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Monogalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Monogalactosyldiglyceride" RELATED [KEGG COMPOUND:] synonym: "MGDG" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "C11H16O10R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03692 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17815 is_a: CHEBI:61799 [Term] id: CHEBI:16599 name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol alt_id: CHEBI:18875 alt_id: CHEBI:11147 alt_id: CHEBI:492 synonym: "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "C22H33NO18R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04872 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17615 relationship: is_conjugate_acid_of CHEBI:57832 is_a: CHEBI:63425 [Term] id: CHEBI:63774 name: 1,2-dipalmitoyl-3-beta-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl." [] synonym: "(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-beta-D-Galp-1,2-di-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "1,2-dihexadecanoyl-3-beta-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-palmitoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-palmitoyl-3-O-(beta-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-hexadecanoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-hexadecanoyl-3-O-(beta-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C41H78O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38+,39+,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFUALJIUMYYHRG-WVRBFPGBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:544398 "ChEMBL COMPOUND" xref: CiteXplore:21601180 "PubMed citation" xref: Reaxys:1633071 "Reaxys Registry Number" is_a: CHEBI:17615 [Term] id: CHEBI:63779 name: alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is alpha-D-galactosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "Galalpha1-2Glcalpha1-3'DG" RELATED [ChEBI:] synonym: "3-{[2-O-(alpha-D-galactopyranosyl)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "3-[alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "3-{[alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:63782 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "1,2-diacyl-3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "3-{[alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-6Galalpha1-2Glcalpha1-3'DG" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:63784 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "1,2-diacyl-3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "3-{[alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "Galalpha1-6Galalpha1-6Galalpha1-2Glcalpha1-3'DG" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "C31H52O25" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:63785 name: D-Glc-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "3-[D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "D-Glc-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "3-{[D-glucopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diacyl-3-[D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "Glc1-6Galalpha1-2Glcalpha1-3'DG" RELATED [ChEBI:] synonym: "D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "C25H42O20" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:63786 name: beta-D-Glc-(1->6)-beta-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "3-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" RELATED [ChEBI:] synonym: "beta-D-Glc-(1->6)-beta-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "3-[beta-D-glucosyl-(1->6)-beta-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[beta-D-glucosyl-(1->6)-beta-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "3-{[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glcbeta1-6Glcbeta1-3'DG" RELATED [ChEBI:] synonym: "beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:63788 name: alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol def: "A glycosylglycerol derivative in which the glycosyl moiety is alpha-D-glucosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated." [] synonym: "3-{[2-O-(alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" RELATED [ChEBI:] synonym: "3-{[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3')-DG" RELATED [ChEBI:] synonym: "3-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol" RELATED [ChEBI:] synonym: "Glcalpha1-2Glcalpha1-3'DG" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl]-glycerol" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21784785 "PubMed citation" is_a: CHEBI:24385 is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:49172 [Term] id: CHEBI:17815 name: 1,2-diacyl-sn-glycerol alt_id: CHEBI:495 alt_id: CHEBI:13582 alt_id: CHEBI:11150 def: "A class of galactoglycerolipids that consists of any 1,2-diacyl-sn-glycerol having a beta-D-galactosyl residue attached at position 3." [] synonym: "1,2-diacyl-sn-glycerols" RELATED [ChEBI:] synonym: "1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "D-1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGL02010000 "LIPID MAPS instance" xref: KEGG COMPOUND:C00641 "KEGG COMPOUND" is_a: CHEBI:49172 [Term] id: CHEBI:28396 name: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol alt_id: CHEBI:23719 alt_id: CHEBI:4539 def: "A digalactosylglycerol derivative in which the digalactosyl moiety is alpha-D-galactosyl-(1->6)-beta-D-galactosyl at O-3, with O-1 and O-2 both acylated." [] synonym: "Digalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "DGDG" RELATED [KEGG COMPOUND:] synonym: "C17H26O15R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17815 is_a: CHEBI:63428 [Term] id: CHEBI:52333 name: 1,2-dioleoyl-sn-glycerol def: "A 1,2-diacyl-sn-glycerol that has formula C39H72O5." [] synonym: "sn-1,2-Diolein" RELATED [ChemIDplus:] synonym: "sn-1,2-dioleoylglycerol" RELATED [ChemIDplus:] synonym: "(2S)-3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H72O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSHUZFNMVJNKX-LLWMBOQKSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMGL02010049 "LIPID MAPS instance" xref: ChEMBL:702734 "ChEMBL COMPOUND" xref: ChemIDplus:24529-88-2 "CAS Registry Number" xref: Beilstein:1730457 "Beilstein Registry Number" is_a: CHEBI:17815 [Term] id: CHEBI:63751 name: 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol def: "A class of galactoglycerolipids that consists of any 1,2-diacyl-sn-glycerol having an alpha-D-galactosyl residue attached at position 3." [] synonym: "1,2-diacyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C11H18O10R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:24145 relationship: has_functional_parent CHEBI:17815 [Term] id: CHEBI:60455 name: 1-O-linoleoyl-2-O-oleoyl-3-O-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively." [] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "BbGl-2f" RELATED [ChEBI:] synonym: "C45H80O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39+,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSLQQXBIZJMBGG-KHGZHRTQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20080535 "PubMed citation" xref: PDB:3ILP "PDB" relationship: has_role CHEBI:59132 is_a: CHEBI:63751 [Term] id: CHEBI:63752 name: 1,2-dipalmitoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl." [] synonym: "1,2-di-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-dihexadecanoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galp-1,2-di-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "1,2-di-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C41H78O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38+,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFUALJIUMYYHRG-WBRCYQTJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5841974 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63751 [Term] id: CHEBI:63754 name: 1,2-dioleoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl." [] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galp-1,2-di-O-Ole-sn-GRO" RELATED [ChEBI:] synonym: "C45H82O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYKCSQSTKDUTFT-QPIZIWLXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21669296 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63751 [Term] id: CHEBI:63757 name: 1-palmitoyl-2-oleoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively." [] synonym: "1-O-hexadecanoyl-2-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-hexadecanoyl-2-oleoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galp-2-O-Ole-1-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "(2S)-1-(alpha-D-galactopyranosyloxy)-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-(alpha-D-galactopyranosyloxy)-3-(palmitoyloxy)propyl (9Z)-octadec-9-enoate" RELATED [ChEBI:] synonym: "1-O-hexadecanoyl-2-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-palmitoyl-2-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C43H80O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJPFUHJUTMNEJR-BNOJPGAFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10233811 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63751 [Term] id: CHEBI:63761 name: 1-oleoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are oleoyl and palmitoyl respectively." [] synonym: "1-O-oleoyl-2-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate" RELATED [ChEBI:] synonym: "1-O-oleoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-oleoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galp-1-O-Ole-2-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "1-oleoyl-2-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-oleoyl-2-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H80O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBZBYHKCRFIXBI-BNOJPGAFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21601180 "PubMed citation" xref: Reaxys:7898464 "Reaxys Registry Number" is_a: CHEBI:63751 [Term] id: CHEBI:63767 name: 1,2-distearoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both stearoyl." [] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-Galp-1,2-di-O-Ste-sn-GRO" RELATED [ChEBI:] synonym: "1,2-di-O-stearoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-octadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-octadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-di-O-stearoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1,2-dioctadecanoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "C45H86O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42+,43+,44-,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCLTVZLYPPIIID-NSUKNWFJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15476286 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63751 [Term] id: CHEBI:63768 name: 1-stearoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are stearoyl and palmitoyl respectively." [] synonym: "3-O-alpha-D-Galp-2-O-Pal-1-O-Ste-sn-GRO" RELATED [ChEBI:] synonym: "1-O-stearoyl-2-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-octadecanoyl-2-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-octadecanoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-(palmitoyloxy)propyl stearate" RELATED [ChEBI:] synonym: "1-O-stearoyl-2-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-octadecanoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C43H82O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H82O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37,40-44,47-49H,3-35H2,1-2H3/t36-,37-,40+,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXQDNWIQSAJIR-GPFHXOFOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21669291 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63751 [Term] id: CHEBI:47777 name: 1,3-diglyceride alt_id: CHEBI:518 alt_id: CHEBI:18916 synonym: "1,3-diglyceride" EXACT [ChEBI:] synonym: "1,3-diglycerides" RELATED [ChEBI:] synonym: "1,3-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1,3-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diacylglycerols" RELATED [ChEBI:] synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:] synonym: "OC(COC([*])=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06437 "KEGG COMPOUND" is_a: CHEBI:18035 [Term] id: CHEBI:17408 name: monoglyceride alt_id: CHEBI:25377 alt_id: CHEBI:14613 alt_id: CHEBI:18994 alt_id: CHEBI:2465 synonym: "monoglycerides" RELATED [ChEBI:] synonym: "a monoglyceride" RELATED [UniProt:] synonym: "monoacylglycerols" RELATED [LIPID MAPS:] synonym: "mono-O-acylglycerols" RELATED [ChEBI:] synonym: "Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "Glyceride" RELATED [KEGG COMPOUND:] synonym: "Monoglyceride" EXACT [KEGG COMPOUND:] synonym: "Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMGL0101 "LIPID MAPS class" xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" is_a: CHEBI:47778 [Term] id: CHEBI:35759 name: 1-monoglyceride synonym: "1-monoacylglycerols" RELATED [ChEBI:] synonym: "1-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-monoglycerides" RELATED [ChEBI:] synonym: "1-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C4H7O4R" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" is_a: CHEBI:17408 [Term] id: CHEBI:63771 name: 1-acyl-3-alpha-D-galactosyl-sn-glycerol def: "A class of galactoglycerolipids that consists of any 1-acyl-sn-glycerol having an alpha-D-galactosyl residue attached at position 3." [] synonym: "1-Oacyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-acyl-3-alpha-D-galactosyl-sn-glycerols" RELATED [ChEBI:] synonym: "C11H20O9" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H](O)COC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24145 relationship: has_functional_parent CHEBI:35759 [Term] id: CHEBI:63769 name: 1-palmitoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as palmitoyl." [] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl palmitate" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-Galp-1-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "1-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactopyranosyl-1-O-palmitoyl-sn-glycerol" RELATED [ChEBI:] synonym: "C25H48O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWKQIHQQZYILDB-CETRGASCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21601180 "PubMed citation" xref: Reaxys:21669280 "Reaxys Registry Number" is_a: CHEBI:63771 [Term] id: CHEBI:63772 name: 1-oleoyl-3-alpha-D-galactosyl-sn-glycerol def: "A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as oleoyl." [] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl oleate" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactopyranosyl-1-O-oleoyl-sn-glycerol" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galp-1-O-Ole-sn-GRO" RELATED [ChEBI:] synonym: "1-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-(9Z)-octadec-9-enoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-enoyl-3-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(9Z)-octadec-9-enoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "C27H52O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H52O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h21-22,24-29,31-33H,2-20H2,1H3/t21-,22-,24+,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBFYCKZNLJDPEC-YTBGJVRDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21669283 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63771 [Term] id: CHEBI:64683 name: 1-acyl-sn-glycerol def: "A 1-monoglyceride in which the glycerol moiety has sn stereochemistry." [] synonym: "1-acyl-sn-glycerol" EXACT [UniProt:] synonym: "1-acyl-sn-glycerols" RELATED [ChEBI:] synonym: "C4H7O4R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:LMGL01010000 "LIPID MAPS instance" is_a: CHEBI:35759 relationship: is_enantiomer_of CHEBI:64760 [Term] id: CHEBI:64760 name: 3-acyl-sn-glycerol def: "A 1-monoglyceride in which the glycerol moiety has (R)-configuration." [] synonym: "3-acyl-sn-glycerols" RELATED [ChEBI:] is_a: CHEBI:35759 relationship: is_enantiomer_of CHEBI:64683 [Term] id: CHEBI:64757 name: 3-palmitoyl-sn-glycerol def: "A 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl)." [] synonym: "sn-glycerol 3-palmitate" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2,3-dihydroxypropyl palmitate" RELATED [IUPAC:] synonym: "3-hexadecanoyl-sn-glycerol" RELATED [ChEBI:] synonym: "C19H38O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHZLMUACJMDIAE-GOSISDBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1728236 "Reaxys Registry Number" is_a: CHEBI:64760 relationship: has_role CHEBI:26619 [Term] id: CHEBI:52595 name: 1-alkyl-2-acyl-sn-glycerol def: "A glycerol compound having an alkyl substituent at the oxygen at the 1-position and an acyl substituent at the oxygen at the 2-position." [] synonym: "1-O-alkyl-2-O-acyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-Alkyl-2-acylglycerol" RELATED [SUBMITTER:] synonym: "2-Acyl-1-alkyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "1-alkyl-2-acyl-sn-glycerols" RELATED [ChEBI:] synonym: "C4H6O4R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03201 "KEGG COMPOUND" is_a: CHEBI:35741 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:24353 is_a: CHEBI:17408 [Term] id: CHEBI:52638 name: 1-O-hexadecyl-2-O-lauroyl-sn-glycerol def: "A 1-alkyl-2-acyl-sn-glycerol that has formula C31H62O4." [] synonym: "(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H62O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34-29-30(28-32)35-31(33)26-24-22-20-18-12-10-8-6-4-2/h30,32H,3-29H2,1-2H3/t30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNBCXYSJYXIKQJ-PMERELPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1892282 "Beilstein Registry Number" is_a: CHEBI:52595 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:17389 name: 2-monoglyceride alt_id: CHEBI:19442 alt_id: CHEBI:988 alt_id: CHEBI:11501 synonym: "2-acylglycerol" RELATED [UniProt:] synonym: "2-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "2-monoglycerides" RELATED [ChEBI:] synonym: "2-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "2-Glyceride" RELATED [KEGG COMPOUND:] synonym: "2-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C4H7O4R" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02112 "KEGG COMPOUND" is_a: CHEBI:17408 [Term] id: CHEBI:18063 name: 1-O-acyl-3-O-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:10643 alt_id: CHEBI:26693 alt_id: CHEBI:12840 def: "An 2-monoglyceride having a beta-glactosyl residue at the 3-position." [] synonym: "Gal-beta1->3acyl1Gro" RELATED [KEGG COMPOUND:] synonym: "Galbeta1->3acyl1Gro" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-acyloxy-3-hydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Monogalactosyl-monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "sn-3-D-Galactosyl-sn-2-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "sn-3-D-galactosyl-sn-2-acylglycerol" RELATED [UniProt:] synonym: "C10H17O9R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04315 "KEGG COMPOUND" is_a: CHEBI:17389 is_a: CHEBI:63425 [Term] id: CHEBI:17855 name: triglyceride alt_id: CHEBI:9664 alt_id: CHEBI:15255 alt_id: CHEBI:27085 synonym: "Triglyzerid" RELATED [ChEBI:] synonym: "a triacylglycerol" RELATED [UniProt:] synonym: "triacylglycerols" RELATED [LIPID MAPS:] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "triglycerides" RELATED [ChEBI:] synonym: "Triglycerid" RELATED [ChEBI:] synonym: "Triacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Triglyceride" EXACT [KEGG COMPOUND:] synonym: "C6H5O6R3" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00422 "KEGG COMPOUND" xref: LIPID MAPS:LMGL0301 "LIPID MAPS class" is_a: CHEBI:47778 [Term] id: CHEBI:47776 name: very-low-density lipoprotein triglyceride def: "Triglycerides which are contained in very low density lipoproteins (VLDL)." [] synonym: "VLDL triacylglycerol" RELATED [ChEBI:] synonym: "very-low-density lipoprotein triglycerides" RELATED [ChEBI:] synonym: "VLDL triglyceride" RELATED [ChEBI:] is_a: CHEBI:17855 [Term] id: CHEBI:64615 name: triacyl-sn-glycerol def: "Any optically active triglyceride that has R-configuration." [] synonym: "(R)-triglyceride" RELATED [ChEBI:] synonym: "C6H5O6R3" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)OC[C@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGL03010000 "LIPID MAPS instance" is_a: CHEBI:17855 [Term] id: CHEBI:19000 name: 1-alkenyl-2-acylglycerol is_a: CHEBI:35741 [Term] id: CHEBI:36594 name: 1-alkylglycerol alt_id: CHEBI:19018 alt_id: CHEBI:18982 is_a: CHEBI:35741 [Term] id: CHEBI:19052 name: 1-hydroxyalkyl-sn-glycerols is_a: CHEBI:36594 [Term] id: CHEBI:36727 name: 1-alkyl-2,3-diacylglycerol is_a: CHEBI:35741 [Term] id: CHEBI:18979 name: 1-alkyl-2-acetyl-3-acyl-sn-glycerol is_a: CHEBI:36727 [Term] id: CHEBI:19009 name: 1-alkyl-2-acylglycerol is_a: CHEBI:35741 [Term] id: CHEBI:16291 name: 1-alkyl-2-acetyl-sn-glycerol alt_id: CHEBI:11240 alt_id: CHEBI:18980 alt_id: CHEBI:596 alt_id: CHEBI:11497 alt_id: CHEBI:19006 def: "A 1-alkyl-2-acylglycerol having acetyl as the acyl substituent." [] synonym: "1-alkyl-2-acetyl-sn-glycerols" RELATED [ChEBI:] synonym: "1-alkyl-2-acetyl-sn-glycerol" EXACT [UniProt:] synonym: "1-Alkyl-2-acetyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "2-Acetyl-1-alkyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "C5H9O4R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H](CO)CO[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03820 "KEGG COMPOUND" is_a: CHEBI:19009 [Term] id: CHEBI:37812 name: dialkylglycerol synonym: "dialkylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 [Term] id: CHEBI:34227 name: 2,3-di-O-phytanyl-sn-glycerol is_a: CHEBI:37812 [Term] id: CHEBI:34606 name: caldarchaeol is_a: CHEBI:37812 [Term] id: CHEBI:52576 name: alkyldiacylglycerol def: "A glycerol compound having one alkyl substituent and two acyl substituents on its hydroxy groups." [] synonym: "alkyldiacylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52644 name: 2-O-decyl-1,3-di-O-stearoylglycerol def: "An alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position." [] synonym: "2-(decyloxy)propane-1,3-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-decyl-1,3-distearoylglycerol" RELATED [ChEBI:] synonym: "C49H96O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QTQBFRLXJHHRMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2031976 "Beilstein Registry Number" is_a: CHEBI:52576 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52577 name: alk-1-enylacylglycerol def: "A glycerol compound having alk-1-enyl and acyl substituents on its hydroxy groups." [] synonym: "alk-1-enylacylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:16903 name: 1-O-(alk-1-enyl)-2-O-acylglycerol alt_id: CHEBI:593 alt_id: CHEBI:11232 def: "An alk-1-enylacylglycerol compound having the alk-1-enyl group at position 1 and the acyl group at position 2." [] synonym: "1-O-(alk-1-enyl)-2-O-acylglycerols" RELATED [ChEBI:] synonym: "1-Alkenyl-2-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C6H8O4R2" RELATED FORMULA [ChEBI:] synonym: "OCC(CO\\C=C\\[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03454 "KEGG COMPOUND" is_a: CHEBI:52577 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52949 name: cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol def: "A 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position." [] synonym: "1-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propan-2-yl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H74O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\\C=C/CCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,35,38,40H,3-16,18,20-32,34,36-37H2,1-2H3/b19-17-,35-33-" RELATED InChI [ChEBI:] synonym: "InChIKey=QYZMEQIXKKGYKR-CHAYHAMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4594477 "Beilstein Registry Number" is_a: CHEBI:16903 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:17765 name: 2-O-(beta-D-glucosyl)-sn-glycerol alt_id: CHEBI:979 alt_id: CHEBI:11467 def: "A beta-D-glucoside that has formula C9H18O8." [] synonym: "sn-glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] synonym: "beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] synonym: "1,3-dihydroxypropan-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CO)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQTKXCPRNZDOJU-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1345041 "Beilstein Registry Number" xref: Beilstein:84013 "Beilstein Registry Number" xref: KEGG COMPOUND:C11546 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:52569 name: 1-(alk-1-enyl)glycerol def: "A glycerol compound having an alk-1-enyl substituent in the 1-position" [] synonym: "1-(alk-1-enyl)glycerols" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)-glycerols" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)-glycerol" RELATED [ChEBI:] synonym: "C5H7O3R3" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CO\\C([*])=C(\\[*])[*]" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:24353 [Term] id: CHEBI:52645 name: 1-O-[(E)-hexadecen-1-yl]-sn-glycerol def: "A 1-n-hexadecen-1-yl analogue of an optically active 1-(alk-1-enyl)glycerol compound" [] synonym: "(2S)-3-[(1E)-hexadec-1-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h15-16,19-21H,2-14,17-18H2,1H3/b16-15+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBTIUALKZHXQNM-VVLLFNJHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3082949 "Beilstein Registry Number" is_a: CHEBI:52569 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:34116 name: 1-O-octadec-9-enyl glycerol def: "An alkylglycerol that has formula C21H42O3." [] synonym: "3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Selachyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-O-Octadec-9-enyl glycerol" EXACT [KEGG COMPOUND:] synonym: "C21H42O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=NRWMBHYHFFGEEC-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13860 "KEGG COMPOUND" xref: ChemIDplus:34783-94-3 "CAS Registry Number" xref: KEGG COMPOUND:34783-94-3 "CAS Registry Number" xref: Beilstein:1912756 "Beilstein Registry Number" is_a: CHEBI:52575 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:34115 name: 1-O-hexadecyl-sn-glycerol def: "A 1-n-hexadecyl analogue of an optically active alkylglycerol compound." [] synonym: "(2S)-3-(hexadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Hexadecyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "Glycerol hexadecyl ether" RELATED [KEGG COMPOUND:] synonym: "Chimyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-O-Hexadecylglycerol" RELATED [KEGG COMPOUND:] synonym: "C19H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCOC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOWQBDFWEXAXPB-IBGZPJMESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724516 "Beilstein Registry Number" xref: ChemIDplus:506-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C13859 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:15850 [Term] id: CHEBI:59642 name: bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether def: "The (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD)." [] synonym: "3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "EPI-001" RELATED [ChEBI:] synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTYUHNZRYZEEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20541699 "PubMed citation" xref: Beilstein:11927168 "Beilstein Registry Number" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:33216 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:46786 relationship: has_role CHEBI:35497 [Term] id: CHEBI:15850 name: 1-O-alkyl-sn-glycerol alt_id: CHEBI:605 alt_id: CHEBI:653 alt_id: CHEBI:11215 alt_id: CHEBI:11244 def: "A chiral alkylglycerol having the alkyl group at the 1-position." [] synonym: "1-O-alkyl-sn-glycerols" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerols" RELATED [ChEBI:] synonym: "1-Alkyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "C3H7O3R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)CO[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02773 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:52575 [Term] id: CHEBI:45666 name: SDZ 35-682 def: "An aromatic ether that consits of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group." [] synonym: "1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE" RELATED [PDBeChem:] synonym: "1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33N3O2" RELATED FORMULA [ChEBI:] synonym: "OC(COc1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZJHCQBNFUNZPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SDZ "PDBeChem" xref: CiteXplore:7741522 "PubMed citation" is_a: CHEBI:38207 is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:35618 relationship: has_functional_parent CHEBI:17754 relationship: has_role CHEBI:22587 [Term] id: CHEBI:64611 name: ether lipid def: "A lipid similar in structure to a glycerolipid but in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage." [] synonym: "ether glycerolipids" RELATED [ChEBI:] synonym: "ether lipids" RELATED [ChEBI:] synonym: "ether glycerolipid" RELATED [ChEBI:] xref: CiteXplore:22148427 "PubMed citation" xref: CiteXplore:22348073 "PubMed citation" xref: CiteXplore:22366205 "PubMed citation" xref: CiteXplore:22609598 "PubMed citation" xref: CiteXplore:22306069 "PubMed citation" xref: CiteXplore:22506086 "PubMed citation" xref: CiteXplore:22114698 "PubMed citation" xref: CiteXplore:21309516 "PubMed citation" xref: Wikipedia:Ether_lipid "Wikipedia" is_a: CHEBI:18059 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:25698 [Term] id: CHEBI:22707 name: benzenetriol is_a: CHEBI:27136 [Term] id: CHEBI:27954 name: 5-chloro-1,2,4-trihydroxybenzene alt_id: CHEBI:2041 alt_id: CHEBI:20557 is_a: CHEBI:36683 is_a: CHEBI:22707 [Term] id: CHEBI:16164 name: pyrogallol alt_id: CHEBI:22708 alt_id: CHEBI:14985 alt_id: CHEBI:11135 alt_id: CHEBI:45264 alt_id: CHEBI:482 def: "A benzenetriol that has formula C6H6O3." [] synonym: "benzene-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2,3-triol" RELATED [ChEBI:] synonym: "1,2,3-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Pyrogallol" EXACT [KEGG COMPOUND:] synonym: "Pyrogallic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pyrogallol "Wikipedia" xref: ChEMBL:220669 "ChEMBL COMPOUND" xref: ChEBI:c0025 "UM-BBD compID" xref: KEGG COMPOUND:C01108 "KEGG COMPOUND" xref: KEGG COMPOUND:87-66-1 "CAS Registry Number" is_a: CHEBI:22707 [Term] id: CHEBI:16971 name: benzene-1,2,4-triol alt_id: CHEBI:11136 alt_id: CHEBI:13877 alt_id: CHEBI:3026 alt_id: CHEBI:22709 def: "A benzenetriol that has formula C6H6O3." [] synonym: "benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyhydroquinone" RELATED [KEGG COMPOUND:] synonym: "1,2,4-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,4-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Benzene-1,2,4-triol" EXACT [KEGG COMPOUND:] synonym: "Hydroxyquinol" RELATED [KEGG COMPOUND:] synonym: "1,2,4-benzenetriol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGNQRNBDZQJCCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:533-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C02814 "KEGG COMPOUND" xref: ChEBI:c0264 "UM-BBD compID" is_a: CHEBI:22707 [Term] id: CHEBI:16204 name: phloroglucinol alt_id: CHEBI:8114 alt_id: CHEBI:11159 alt_id: CHEBI:14788 alt_id: CHEBI:22710 def: "A benzenetriol that has formula C6H6O3." [] synonym: "benzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phloroglucinol" EXACT [KEGG COMPOUND:] synonym: "1,3,5-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "1,3,5-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "benzene-1,3,5-triol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:559125 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02183 "KEGG COMPOUND" xref: KEGG COMPOUND:108-73-6 "CAS Registry Number" xref: ChEBI:c0026 "UM-BBD compID" is_a: CHEBI:22707 [Term] id: CHEBI:49098 name: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one def: "A cyclic ketone that has formula C18H18O7." [] synonym: "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one" RELATED [KEGG COMPOUND:] synonym: "(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15591 "KEGG COMPOUND" is_a: CHEBI:3992 relationship: has_parent_hydride CHEBI:37610 relationship: has_functional_parent CHEBI:16204 relationship: is_conjugate_acid_of CHEBI:58781 [Term] id: CHEBI:16370 name: dihydrophloroglucinol alt_id: CHEBI:23760 alt_id: CHEBI:4578 alt_id: CHEBI:14159 def: "A phloroglucinol that has formula C6H8O3." [] synonym: "3,5-dihydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrophloroglucinol" EXACT [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CC(=O)C=C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUOPGIRJUCFNBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0027 "UM-BBD compID" xref: KEGG COMPOUND:C06719 "KEGG COMPOUND" is_a: CHEBI:16204 [Term] id: CHEBI:32973 name: 2-nitrobenzene-1,3,5-triol def: "A nitrobenzene that has formula C6H5NO5." [] synonym: "2-nitrobenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitrophloroglucinol" RELATED [ChemIDplus:] synonym: "C6H5NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c(c(O)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSVQZFVXAUGEMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1963331 "Beilstein Registry Number" xref: ChemIDplus:16600-92-3 "CAS Registry Number" is_a: CHEBI:22707 is_a: CHEBI:27798 [Term] id: CHEBI:64344 name: 2',4',6'-trihydroxyacetophenone def: "A benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides." [] synonym: "acetylphloroglucinol" RELATED [ChemIDplus:] synonym: "2,4,6-trihydroxyacetophenone" RELATED [ChEBI:] synonym: "monoacetylphloroglucinol" RELATED [ChEBI:] synonym: "phloracetophenone" RELATED [NIST Chemistry WebBook:] synonym: "THAP" RELATED [SUBMITTER:] synonym: "phloroacetophenone" RELATED [ChemIDplus:] synonym: "1-(2,4,6-trihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "acetophloroglucine" RELATED [ChemIDplus:] synonym: "C8H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLEYFDVVXLMULC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1911197 "Reaxys Registry Number" xref: Wikipedia:2\,4\,6-Trihydroxyacetophenone "Wikipedia" xref: NIST Chemistry WebBook:480-66-0 "CAS Registry Number" xref: CiteXplore:21472649 "PubMed citation" xref: ChEMBL:559126 "ChEMBL COMPOUND" xref: ChemIDplus:480-66-0 "CAS Registry Number" xref: CiteXplore:17546658 "PubMed citation" is_a: CHEBI:51867 is_a: CHEBI:22707 relationship: has_role CHEBI:64345 [Term] id: CHEBI:9754 name: tris def: "A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC." [] synonym: "1,1,1-tris(hydroxymethyl)methanamine" RELATED [NIST Chemistry WebBook:] synonym: "aminotris(hydroxymethyl)methane" RELATED [ChemIDplus:] synonym: "Tris base" RELATED [NIST Chemistry WebBook:] synonym: "Tris amino" RELATED [NIST Chemistry WebBook:] synonym: "Tris buffer" RELATED [ChemIDplus:] synonym: "Trometamol" RELATED [KEGG COMPOUND:] synonym: "Tris" EXACT [ChemIDplus:] synonym: "tris(hydroxymethyl)aminomethane" RELATED [ChemIDplus:] synonym: "Tromethamine" RELATED [KEGG COMPOUND:] synonym: "THAM" RELATED [ChemIDplus:] synonym: "Tris-base" RELATED [ChemIDplus:] synonym: "2-amino-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-(hydroxymethyl)-1,3-propanediol" RELATED [KEGG COMPOUND:] synonym: "C4H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C4H11NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Tromethamine "Wikipedia" xref: Beilstein:741883 "Beilstein Registry Number" xref: ChemIDplus:77-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C07182 "KEGG COMPOUND" xref: KEGG COMPOUND:77-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:77-86-1 "CAS Registry Number" xref: Gmelin:217857 "Gmelin Registry Number" xref: ChEMBL:774342 "ChEMBL COMPOUND" relationship: has_role CHEBI:35225 relationship: is_conjugate_base_of CHEBI:46097 is_a: CHEBI:27136 [Term] id: CHEBI:41250 name: bis-tris alt_id: CHEBI:37204 alt_id: CHEBI:41243 def: "A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC." [] synonym: "bistris" RELATED [ChemIDplus:] synonym: "2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol" RELATED [ChemIDplus:] synonym: "BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE" RELATED [PDBeChem:] synonym: "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "C8H19NO5" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWMVSZAMULFTJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4519 "Gmelin Registry Number" xref: ChemIDplus:6976-37-0 "CAS Registry Number" xref: Beilstein:2205275 "Beilstein Registry Number" xref: PDBeChem:BTB "PDBeChem" is_a: CHEBI:37205 relationship: has_role CHEBI:35225 relationship: has_functional_parent CHEBI:9754 [Term] id: CHEBI:40947 name: bis-tris propane alt_id: CHEBI:40941 alt_id: CHEBI:37214 def: "A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC." [] synonym: "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-bis(tris(hydroxymethyl)methylamino)propane" RELATED [ChemIDplus:] synonym: "C11H26N2O6" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)(CO)NCCCNC(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKZCCWKTZRCCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:204031 "ChEMBL COMPOUND" xref: PDBeChem:B3P "PDBeChem" xref: Gmelin:1734507 "Gmelin Registry Number" xref: ChemIDplus:64431-96-5 "CAS Registry Number" xref: Beilstein:1786109 "Beilstein Registry Number" is_a: CHEBI:37206 relationship: has_role CHEBI:35225 relationship: has_functional_parent CHEBI:9754 [Term] id: CHEBI:39035 name: TES def: "A Good's buffer substance that is N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid or its zwitterionic form." [] synonym: "TES buffer" RELATED [ChEBI:] relationship: has_role CHEBI:39011 relationship: has_functional_parent CHEBI:9754 is_a: CHEBI:27136 [Term] id: CHEBI:39036 name: N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate def: "The zwitterionic form of TES buffer." [] synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "TES buffer" RELATED [ChEBI:] synonym: "C6H15NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3958939 "Beilstein Registry Number" is_a: CHEBI:39035 relationship: is_tautomer_of CHEBI:44356 [Term] id: CHEBI:46097 name: Htris alt_id: CHEBI:37213 alt_id: CHEBI:46096 def: "A triol that has formula C4H12NO3." [] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "C4H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:1450818 "Gmelin Registry Number" xref: PDBeChem:TRS "PDBeChem" is_a: CHEBI:27136 relationship: has_role CHEBI:35225 relationship: is_conjugate_acid_of CHEBI:9754 [Term] id: CHEBI:53108 name: aflatoxin B1 triol def: "A furo[3,4-c]chromene-3,4(1H)-dione having a hydroxy substituent at the 7-position, a methoxy substituent at the 9-position and a 1,3,4-trihydroxybutan-2-yl group at the 6-position." [] synonym: "7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-3H-furo[3,4-c]chromene-3,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "aflatoxin B1 dialcohol" RELATED [ChEBI:] synonym: "C16H16O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)OCc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2,6,9,17-20H,3-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJMGNWKFBVWTKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:39432 is_a: CHEBI:27136 [Term] id: CHEBI:59237 name: phenolic phthiocerol def: "A phthiocerol derivative having a 4-hydroxyphenyl substituent at the 29-position." [] synonym: "(3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H68O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIGGEUWHKJEEK-IIVMXCGDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:27136 is_a: CHEBI:18059 is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:59240 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59236 name: 4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose." [] synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "deacylated phenolic glycolipid I" RELATED [ChEBI:] synonym: "C60H108O17" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSZNVQSLPJJQJQ-UHTCQZBBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:35371 relationship: has_functional_parent CHEBI:59237 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59977 name: neopentyl glycosyl pyrrole def: "A pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively." [] synonym: "1-(2,2-dimethylpropyl)-3-(1,2,3-trihydroxypropyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21NO4/c1-13(2,3)8-14-5-4-9(10(14)6-15)12(18)11(17)7-16/h4-6,11-12,16-18H,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCHOZSZMRGHVKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" is_a: CHEBI:26455 is_a: CHEBI:27136 [Term] id: CHEBI:5769 name: humulone def: "An optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position." [] synonym: "(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone" RELATED [ChemIDplus:] synonym: "Humulone" EXACT [KEGG COMPOUND:] synonym: "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-humulon" RELATED [ChemIDplus:] synonym: "humulon" RELATED [ChemIDplus:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMSLCPKYRPDHLN-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17372274 "PubMed citation" xref: CiteXplore:7854777 "PubMed citation" xref: Patent:CN101134719 "Patent" xref: CiteXplore:14948476 "PubMed citation" xref: KEGG COMPOUND:23510-81-8 "CAS Registry Number" xref: CiteXplore:9214766 "PubMed citation" xref: CiteXplore:9680110 "PubMed citation" xref: ChemIDplus:26472-41-3 "CAS Registry Number" xref: Reaxys:3221160 "Reaxys Registry Number" xref: CiteXplore:16695762 "PubMed citation" xref: Beilstein:3221160 "Beilstein Registry Number" xref: Patent:WO2009114939 "Patent" xref: Patent:DE102007028397 "Patent" xref: CiteXplore:17774957 "PubMed citation" xref: KEGG COMPOUND:C10695 "KEGG COMPOUND" xref: Patent:US2011021610 "Patent" xref: CiteXplore:14920156 "PubMed citation" xref: CiteXplore:10631313 "PubMed citation" is_a: CHEBI:46640 is_a: CHEBI:27136 is_a: CHEBI:3992 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:50629 [Term] id: CHEBI:62824 name: 2',3'-secoguanosine def: "A triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine." [] synonym: "1-(1,3-dihydroxy-2-propyl)-1-(guanin-9-yl)-1(R),2-ethanediol" RELATED [ChEBI:] synonym: "2-amino-9-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "G(ox-red)" RELATED [ChEBI:] synonym: "periodate-oxidised, borohydride-reduced guanosine" RELATED [ChEBI:] synonym: "C10H15N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H](CO)OC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h4-6,16-18H,1-3H2,(H3,11,13,14,19)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTDVRVFEWWTQLU-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5764364 "Reaxys Registry Number" xref: CiteXplore:6713438 "PubMed citation" xref: CiteXplore:8673013 "PubMed citation" is_a: CHEBI:20702 is_a: CHEBI:25810 is_a: CHEBI:27136 [Term] id: CHEBI:33573 name: tetrol is_a: CHEBI:26191 [Term] id: CHEBI:22706 name: benzenetetrol is_a: CHEBI:33573 [Term] id: CHEBI:16746 name: 1,2,3,5-tetrahydroxybenzene alt_id: CHEBI:18857 alt_id: CHEBI:480 alt_id: CHEBI:11133 def: "A benzenetetrol that has formula C6H6O4." [] synonym: "benzene-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,5-Tetrahydroxybenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,3,5-tetrahydroxybenzene" EXACT [UniProt:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJUHLUBPADHNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03743 "KEGG COMPOUND" xref: KEGG COMPOUND:634-94-6 "CAS Registry Number" is_a: CHEBI:22706 [Term] id: CHEBI:1387 name: 3,4-dihydroxyphenylethyleneglycol def: "A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position." [] synonym: "2-hydroxy-2-(3,4-dihydroxy)phenylethanol" RELATED [ChEBI:] synonym: "3,4-dihydroxyphenylethyl glycol" RELATED [ChEBI:] synonym: "(3,4-dihydroxyphenyl)ethylene glycol" RELATED [ChEBI:] synonym: "3,4-dihydroxyphenethyl glycol" RELATED [ChEBI:] synonym: "Dihydroxyphenylethylene glycol" RELATED [ChemIDplus:] synonym: "DOPEG" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxyphenylglycol" RELATED [ChemIDplus:] synonym: "DHPG" RELATED [MetaCyc:] synonym: "beta,3,4-trihydroxy phenethyl alcohol" RELATED [ChEBI:] synonym: "4-(1,2-dihydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphenylethyleneglycol" EXACT [UniProt:] synonym: "1-(3,4-dihydroxyphenyl)-1,2-ethanediol" RELATED [ChEBI:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7176821 "PubMed citation" xref: CiteXplore:2907005 "PubMed citation" xref: CiteXplore:6671452 "PubMed citation" xref: CiteXplore:6875564 "PubMed citation" xref: ChemIDplus:3343-19-9 "CAS Registry Number" xref: Reaxys:2210995 "Reaxys Registry Number" xref: CiteXplore:2645784 "PubMed citation" xref: CiteXplore:16218695 "PubMed citation" xref: CiteXplore:11479664 "PubMed citation" xref: MetaCyc:CPD-11878 "MetaCyc" xref: CiteXplore:3161030 "PubMed citation" xref: CiteXplore:2468969 "PubMed citation" xref: CiteXplore:4091997 "PubMed citation" xref: CiteXplore:6146669 "PubMed citation" xref: CiteXplore:16819902 "PubMed citation" xref: CiteXplore:6497782 "PubMed citation" is_a: CHEBI:33566 is_a: CHEBI:33573 relationship: has_role CHEBI:25212 [Term] id: CHEBI:8647 name: purpurogallin def: "A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6." [] synonym: "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Purpurogallin" EXACT [KEGG COMPOUND:] synonym: "purpurogalline" RELATED [ChemIDplus:] synonym: "2,3,4,6-tetrahydroxybenzocyclohepten-5-one" RELATED [ChemIDplus:] synonym: "2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one" RELATED [ChemIDplus:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2cccc(O)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=WDGFFVCWBZVLCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1799443 "PubMed citation" xref: ChemIDplus:1978265 "Beilstein Registry Number" xref: ChemIDplus:569-77-7 "CAS Registry Number" xref: KEGG COMPOUND:569-77-7 "CAS Registry Number" xref: ChEMBL:203693 "ChEMBL COMPOUND" xref: CiteXplore:8326817 "PubMed citation" xref: CiteXplore:9178568 "PubMed citation" xref: Patent:US2770545 "Patent" xref: CiteXplore:18878807 "PubMed citation" xref: CiteXplore:9568088 "PubMed citation" xref: KEGG COMPOUND:C09964 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37513 is_a: CHEBI:33573 is_a: CHEBI:3992 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35634 relationship: has_role CHEBI:50267 is_a: CHEBI:33853 [Term] id: CHEBI:37205 name: pentol is_a: CHEBI:26191 [Term] id: CHEBI:37208 name: pinitol is_a: CHEBI:37205 [Term] id: CHEBI:28548 name: D-pinitol alt_id: CHEBI:26135 alt_id: CHEBI:12182 alt_id: CHEBI:8218 def: "A pinitol that has formula C7H14O6." [] synonym: "1D-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-pinitol" RELATED [ChemIDplus:] synonym: "(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "(+)-pinitol" RELATED [ChemIDplus:] synonym: "5D-5-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-3-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "Pinit" RELATED [ChemIDplus:] synonym: "D-Pinitol" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-KLJZZCKASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:577648 "ChEMBL COMPOUND" xref: Beilstein:2043789 "Beilstein Registry Number" xref: KEGG COMPOUND:C03844 "KEGG COMPOUND" xref: Beilstein:4291950 "Beilstein Registry Number" xref: ChemIDplus:10284-63-6 "CAS Registry Number" xref: KEGG COMPOUND:10284-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:27372 is_a: CHEBI:37208 relationship: is_enantiomer_of CHEBI:37209 relationship: has_role CHEBI:23366 [Term] id: CHEBI:37209 name: L-pinitol def: "A pinitol that has formula C7H14O6." [] synonym: "(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1L-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-FQGZZYRYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4291949 "Beilstein Registry Number" xref: Beilstein:2501220 "Beilstein Registry Number" is_a: CHEBI:37208 relationship: is_enantiomer_of CHEBI:28548 [Term] id: CHEBI:37206 name: hexol is_a: CHEBI:26191 [Term] id: CHEBI:24848 name: inositol def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] synonym: "inositol" EXACT [IUBMB:] synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI:] synonym: "inositols" EXACT IUPAC_NAME [IUPAC:] synonym: "inositols" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)C(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:130715 "ChEMBL COMPOUND" is_a: CHEBI:23451 is_a: CHEBI:37206 [Term] id: CHEBI:22357 name: allo-inositol def: "An inositol that has formula C6H12O6." [] synonym: "1,2,3,4/5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "allo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-OQYPVSDDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:643-10-7 "CAS Registry Number" is_a: CHEBI:24848 [Term] id: CHEBI:23098 name: chiro-inositol synonym: "chiro-inositols" RELATED [ChEBI:] synonym: "chiro-inositol" EXACT [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:27372 name: 1D-chiro-inositol alt_id: CHEBI:19183 alt_id: CHEBI:4200 alt_id: CHEBI:52772 def: "Belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction." [] synonym: "(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1D-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "D-Inositol" RELATED [KEGG COMPOUND:] synonym: "(+)-Inositol" RELATED [KEGG COMPOUND:] synonym: "DCI" RELATED [SUBMITTER:] synonym: "cis-1,2,4-trans-3,5,6-Cyclohexanehexol" RELATED [SUBMITTER:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-LKPKBOIGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:794021 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06150 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27374 is_a: CHEBI:23098 [Term] id: CHEBI:18173 name: 1D-5-O-methyl-chiro-inositol alt_id: CHEBI:20634 alt_id: CHEBI:2133 def: "A cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol." [] synonym: "1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol" RELATED [IUPAC:] synonym: "1D-5-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-2-O-methyl-chiro-inositol" RELATED [ChEBI:] synonym: "(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-NYLBLOMBSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:27372 is_a: CHEBI:61362 [Term] id: CHEBI:30449 name: validamine def: "An amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively." [] synonym: "(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol" RELATED [IUPAC:] synonym: "(+)-validamine" RELATED [ChEBI:] synonym: "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol" RELATED [ChemIDplus:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQYAWMREAXBHF-UOYQFSTFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2205586 "Beilstein Registry Number" xref: ChemIDplus:32780-32-8 "CAS Registry Number" xref: ChEMBL:1151155 "ChEMBL COMPOUND" xref: Reaxys:2205586 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:27372 is_a: CHEBI:61689 [Term] id: CHEBI:50920 name: 2D-2,3,5/4,6-pentahydroxycyclohexanone def: "A pentahydroxycyclohexanone that has formula C6H10O6." [] synonym: "(2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEGBDHSGHXOGT-QFYCRYKCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2692511 "Beilstein Registry Number" is_a: CHEBI:25881 relationship: has_functional_parent CHEBI:27372 [Term] id: CHEBI:27374 name: 1L-chiro-inositol alt_id: CHEBI:19206 alt_id: CHEBI:6254 def: "A chiro-inositol that has formula C6H12O6." [] synonym: "(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1L-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "L-Inositol" RELATED [KEGG COMPOUND:] synonym: "(-)-Inositol" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-SHFUYGGZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:C06151 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27372 is_a: CHEBI:23098 [Term] id: CHEBI:23311 name: cis-inositol def: "An inositol that has formula C6H12O6." [] synonym: "cis-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5,6/0-cyclohexanetetrol" RELATED [IUPAC:] synonym: "(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-JMVOWJSSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:23927 name: epi-inositol def: "An inositol that has formula C6H12O6." [] synonym: "epi-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5/6-cyclohexanehexol" RELATED [IUPAC:] synonym: "(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:27987 name: muco-inositol alt_id: CHEBI:25421 alt_id: CHEBI:10600 def: "An inositol that has formula C6H12O6." [] synonym: "1,2,4,5/3,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "muco-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "muco-Inositol" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-GNIYUCBRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-55-1 "CAS Registry Number" xref: ChEMBL:123691 "ChEMBL COMPOUND" xref: KEGG COMPOUND:488-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C06152 "KEGG COMPOUND" is_a: CHEBI:24848 [Term] id: CHEBI:17268 name: myo-inositol alt_id: CHEBI:25451 alt_id: CHEBI:12831 alt_id: CHEBI:10601 alt_id: CHEBI:12826 alt_id: CHEBI:43559 def: "An inositol having myo- configuration." [] synonym: "inosite" RELATED [ChEBI:] synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus:] synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "Myoinositol" RELATED [HMDB:] synonym: "i-inositol" RELATED [ChEBI:] synonym: "Ins" RELATED [ChEBI:] synonym: "D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Dambose" RELATED [KEGG COMPOUND:] synonym: "Meat sugar" RELATED [KEGG COMPOUND:] synonym: "Bios I" RELATED [KEGG COMPOUND:] synonym: "1L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "meso-Inositol" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Cyclohexitol" RELATED [KEGG COMPOUND:] synonym: "Inositol" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol" EXACT [KEGG COMPOUND:] synonym: "1D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:MYO-INOSITOL "MetaCyc" xref: CiteXplore:18650262 "PubMed citation" xref: CiteXplore:12832083 "PubMed citation" xref: CiteXplore:12478879 "PubMed citation" xref: CiteXplore:19097871 "PubMed citation" xref: CiteXplore:22285975 "PubMed citation" xref: ChemIDplus:87-89-8 "CAS Registry Number" xref: Beilstein:1907329 "Beilstein Registry Number" xref: CiteXplore:22461977 "PubMed citation" xref: CiteXplore:1694860 "PubMed citation" xref: CiteXplore:17722064 "PubMed citation" xref: CiteXplore:11034685 "PubMed citation" xref: CiteXplore:11323092 "PubMed citation" xref: CiteXplore:14681857 "PubMed citation" xref: CiteXplore:22517104 "PubMed citation" xref: KEGG DRUG:D08079 "KEGG DRUG" xref: CiteXplore:18854045 "PubMed citation" xref: CiteXplore:11772411 "PubMed citation" xref: CiteXplore:15295080 "PubMed citation" xref: CiteXplore:16410747 "PubMed citation" xref: CiteXplore:15558078 "PubMed citation" xref: HMDB:HMDB00211 "HMDB" xref: Wikipedia:Inositol "Wikipedia" xref: CiteXplore:14583919 "PubMed citation" xref: ChEMBL:788685 "ChEMBL COMPOUND" xref: Reaxys:1907329 "Reaxys Registry Number" xref: Gmelin:82918 "Gmelin Registry Number" xref: CiteXplore:11244303 "PubMed citation" xref: CiteXplore:15181167 "PubMed citation" xref: CiteXplore:19383710 "PubMed citation" xref: CiteXplore:838172 "PubMed citation" xref: NIST Chemistry WebBook:87-89-8 "CAS Registry Number" xref: KEGG COMPOUND:87-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C00137 "KEGG COMPOUND" xref: PDBeChem:INS "PDBeChem" relationship: has_role CHEBI:23366 relationship: has_role CHEBI:33284 relationship: has_role CHEBI:64763 relationship: has_role CHEBI:26619 is_a: CHEBI:24848 [Term] id: CHEBI:16768 name: mycothiol alt_id: CHEBI:14626 alt_id: CHEBI:7040 alt_id: CHEBI:25440 def: "A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group." [] synonym: "MSH" RELATED [ChEBI:] synonym: "1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [IUBMB:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [ChEBI:] synonym: "1-O-{2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "AcCys-GlcN-Ins" RELATED [ChEBI:] synonym: "1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [ChEBI:] synonym: "1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [IUBMB:] synonym: "Mycothiol" EXACT [KEGG COMPOUND:] synonym: "1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "1-D-myo-inositol-2-(N-acetyl-S-((3,7,8-trimethyl-4,6-dioxo-1,5-diazabicyclo(3.3.0)octa-2,7-dien-2-yl)methyl)-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "C17H30N2O12S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQBCDKMPXVYCGO-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17644601 "PubMed citation" xref: CiteXplore:16768 "PubMed citation" xref: CiteXplore:12809551 "PubMed citation" xref: CiteXplore:19505149 "PubMed citation" xref: CiteXplore:21919472 "PubMed citation" xref: KEGG GLYCAN:G11174 "KEGG GLYCAN" xref: Wikipedia:Mycothiol "Wikipedia" xref: Reaxys:9308053 "Reaxys Registry Number" xref: CiteXplore:18772286 "PubMed citation" xref: KEGG COMPOUND:C06717 "KEGG COMPOUND" xref: Beilstein:9308053 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:37449 is_a: CHEBI:25441 [Term] id: CHEBI:15735 name: S-formylmycothiol alt_id: CHEBI:22045 alt_id: CHEBI:8957 alt_id: CHEBI:12765 def: "A 2-deoxy-alpha-D-glucoside that has formula C18H30N2O13S." [] synonym: "1D-1-O-[2-(N-acetyl-S-formyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-formyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Formylmycothiol" EXACT [KEGG COMPOUND:] synonym: "C18H30N2O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFPVMCRFDBEEHF-QFVXKRNMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06718 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16768 is_a: CHEBI:37449 [Term] id: CHEBI:16086 name: mycothione alt_id: CHEBI:14627 alt_id: CHEBI:59603 alt_id: CHEBI:7041 def: "The disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol." [] synonym: "(2R,2'R)-3,3'-disulfanediylbis{2-(acetylamino)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}tetrahydro-2H-pyran-3-yl]propanamide}" EXACT IUPAC_NAME [IUPAC:] synonym: "MSSM" RELATED [ChEBI:] synonym: "Mycothione" EXACT [KEGG COMPOUND:] synonym: "C34H58N4O24S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSIHFDRGQQOCJ-LHHMOHDTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G11175 "KEGG GLYCAN" xref: Beilstein:6953243 "Beilstein Registry Number" xref: KEGG COMPOUND:C11502 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:16768 [Term] id: CHEBI:59637 name: S-nitrosomycothiol def: "The S-nitroso derivative of mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "MSNO" RELATED [SUBMITTER:] synonym: "1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29N3O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRWNXRWNXKQRNS-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12809551 "PubMed citation" relationship: has_functional_parent CHEBI:16768 is_a: CHEBI:35800 [Term] id: CHEBI:59633 name: mycothiol S-conjugate def: "Any S-conjugate of mycothiol." [] synonym: "mycothiol S-conjugates" RELATED [ChEBI:] synonym: "C17H29N2O12SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:16768 [Term] id: CHEBI:59630 name: acetophenone-mycothiol conjugate def: "The S-conjugate of mycothiol and acetophenone." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N2O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCKKWVXFNSLGPY-QSMJRBHPSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:59633 [Term] id: CHEBI:59629 name: N-ethylsuccinimide-mycothiol conjugate def: "A mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H37N3O14S" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15-,16-,17+,18+,19+,20-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFFJOSWPXOIETK-UQQPXVIBSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" relationship: has_functional_parent CHEBI:44348 is_a: CHEBI:59633 [Term] id: CHEBI:61586 name: S-(hydroxymethyl)mycothiol def: "A 2-deoxy-alpha-D-glucoside, being mycothiol substituted on sulfur by a hydroxymethyl group." [] synonym: "S-(hydroxymethyl)mycothiol" EXACT [UniProt:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32N2O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHDGYCVBKYWETJ-QFVXKRNMSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:S-HYDROXYMETHYLMYCOTHIOL "MetaCyc" xref: SUBMITTER:C18235 "KEGG COMPOUND" is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:16768 [Term] id: CHEBI:28071 name: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside alt_id: CHEBI:24818 alt_id: CHEBI:14441 alt_id: CHEBI:14442 alt_id: CHEBI:5911 alt_id: CHEBI:19426 def: "An arabinoside that has formula C21H27NO11." [] synonym: "(1S,2S,3R,4S,5S,6S)-4-(beta-L-arabinopyranosyloxy)-2,3,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-3-ylacetyl-myo-inositol L-arabinoside" RELATED [KEGG COMPOUND:] synonym: "C21H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBVNENAKUTUHCM-JLJUYRCPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04611 "KEGG COMPOUND" is_a: CHEBI:22601 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:44230 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol alt_id: CHEBI:12191 alt_id: CHEBI:44226 def: "A D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage." [] synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL" RELATED [PDBeChem:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5443429 "Beilstein Registry Number" xref: PDBeChem:MYG "PDBeChem" is_a: CHEBI:35373 relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_base_of CHEBI:58700 [Term] id: CHEBI:52044 name: 1L-1-O-(indol-3-yl)acetyl-myo-inositol def: "A cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1." [] synonym: "1L-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(indol-3-yl)acetyl-myo-inositol" RELATED [ChEBI:] synonym: "C16H19NO7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUACNUJFOIKYPQ-IATJYDTKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:64426 [Term] id: CHEBI:52283 name: 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position." [] synonym: "1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_base_of CHEBI:58886 [Term] id: CHEBI:52285 name: 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position." [] synonym: "1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside" RELATED [IUBMB:] synonym: "1-O-[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28N2O11S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXSCMBZZVXWGF-BSEFFJTHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:17268 relationship: is_conjugate_base_of CHEBI:58887 [Term] id: CHEBI:52442 name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside that has formula C14H25NO11." [] synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "GlcNAc-(alpha1,1)-1D-Ins" RELATED [SUBMITTER:] synonym: "GlcNac-Ins" RELATED [SUBMITTER:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRKTUVZZZRUSQR-JPUVNKLSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:722015 "ChEMBL COMPOUND" is_a: CHEBI:37449 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:61825 name: alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-1D-myo-inositol def: "A glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol." [] synonym: "alphaGalp(1-3)betaGalf(1-3)alphaManp(1-3)alphaManp(1-4)alphaGlcpN(1-6)-myo-inositol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol" RELATED [ChEBI:] synonym: "alpha-galactopyranosyl-(1->3)-beta-galactofuranosyl-(1->3)-alpha-mannopyranosyl-(1->3)alpha-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-glucopyranosyl-(1->6)-myo-inositol" RELATED [ChEBI:] synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Galp(1->3)-beta-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Galf-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-1D-myo-inositol" RELATED [ChEBI:] synonym: "C36H63NO30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H63NO30/c37-11-15(47)27(10(5-42)61-32(11)64-30-20(52)18(50)17(49)19(51)21(30)53)63-34-23(55)28(13(45)8(3-40)59-34)65-35-24(56)29(14(46)9(4-41)60-35)66-36-25(57)31(26(62-36)6(43)1-38)67-33-22(54)16(48)12(44)7(2-39)58-33/h6-36,38-57H,1-5,37H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBJREZCVRDBYIQ-VJJFYWEHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7818483 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:61830 name: alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol def: "A glycoside comprising the linear hexasaccharide alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol." [] synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-myo-inositol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol" EXACT [ChEBI:] synonym: "alphaGalp(1->6)alphaGalp(1->3)betaGalf(1->3)alphaManp(1->3)alphaManp(1->4)alphaGlcpN(1->6)-myo-inositol" RELATED [ChEBI:] synonym: "C42H73NO35" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H73NO35/c43-13-18(54)32(11(5-48)71-37(13)75-35-24(60)22(58)21(57)23(59)25(35)61)74-40-28(64)33(16(52)9(3-46)69-40)76-41-29(65)34(17(53)10(4-47)70-41)77-42-30(66)36(31(73-42)7(49)1-44)78-39-27(63)20(56)15(51)12(72-39)6-67-38-26(62)19(55)14(50)8(2-45)68-38/h7-42,44-66H,1-6,43H2/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIRWQUVCWKXPOI-MKIYEHFVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7818483 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:17505 name: alpha-D-galactosyl-(1->3)-1D-myo-inositol alt_id: CHEBI:689 alt_id: CHEBI:11204 alt_id: CHEBI:11203 alt_id: CHEBI:11212 alt_id: CHEBI:18983 alt_id: CHEBI:11213 def: "An alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position." [] synonym: "alpha-D-galactosyl-(1->3)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-alpha-D-Galactosyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-alpha-D-Galactosyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Galactinol" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCWMRQDBPZKXKG-DXNLKLAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: ChemIDplus:3687-64-7 "CAS Registry Number" xref: CiteXplore:7688662 "PubMed citation" xref: HMDB:HMDB05826 "HMDB" xref: MetaCyc:CPD-458 "MetaCyc" xref: KEGG GLYCAN:G10488 "KEGG GLYCAN" xref: KEGG COMPOUND:C01235 "KEGG COMPOUND" is_a: CHEBI:46953 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:25270 name: methyl myo-inositols def: "A cyclitol that is myo-inositol in which one of the alcoholic hydrogens is substituted by a methyl group." [] synonym: "methyl-myo-inositol" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:23451 [Term] id: CHEBI:18427 name: 1D-1-O-methyl-myo-inositol alt_id: CHEBI:11345 alt_id: CHEBI:656 alt_id: CHEBI:18985 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "bornesitol" RELATED [IUBMB:] synonym: "(-)-bornesitol" RELATED [IUPAC:] synonym: "1D-1-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-bornesitol" RELATED [IUPAC:] synonym: "1-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-1-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-AGZHHQKVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03659 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:28310 name: 1D-3-O-methyl-myo-inositol alt_id: CHEBI:11348 alt_id: CHEBI:1614 alt_id: CHEBI:19949 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "1D-3-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-3-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "3-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-ABXOWTNVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03660 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:18266 name: 1D-4-O-methyl-myo-inositol alt_id: CHEBI:1918 alt_id: CHEBI:11349 alt_id: CHEBI:20301 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-4-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-4-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-GESKJZQWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06352 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:15975 name: 1D-5-O-methyl-myo-inositol alt_id: CHEBI:20535 alt_id: CHEBI:2107 alt_id: CHEBI:12096 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "1D-5-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "Sequoyitol" RELATED [KEGG COMPOUND:] synonym: "1D-5-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "5-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-GWJPIIGYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03365 "KEGG COMPOUND" xref: KEGG COMPOUND:523-92-2 "CAS Registry Number" is_a: CHEBI:25270 [Term] id: CHEBI:28762 name: 1D-6-O-methyl-myo-inositol alt_id: CHEBI:2221 alt_id: CHEBI:20688 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "6-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-6-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-HYBKHIPXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06353 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:25492 name: neo-inositol def: "An inositol that has formula C6H12O6." [] synonym: "1,2,3/4,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "neo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-DCLYFUHFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:10642 name: scyllo-inositol def: "An inositol that has formula C6H12O6." [] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cocositol" RELATED [NIST Chemistry WebBook:] synonym: "Quercinitol" RELATED [ChemIDplus:] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "Scyllitol" RELATED [ChemIDplus:] synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "scyllo-Inositol" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:561300 "Gmelin Registry Number" xref: ChemIDplus:488-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C06153 "KEGG COMPOUND" xref: Beilstein:2206312 "Beilstein Registry Number" xref: KEGG COMPOUND:488-59-5 "CAS Registry Number" xref: NIST Chemistry WebBook:488-59-5 "CAS Registry Number" xref: ChEMBL:588264 "ChEMBL COMPOUND" is_a: CHEBI:24848 [Term] id: CHEBI:16181 name: 1-amino-1-deoxy-scyllo-inositol alt_id: CHEBI:606 alt_id: CHEBI:11249 alt_id: CHEBI:11248 alt_id: CHEBI:19021 def: "An amino cyclitol that has formula C6H13NO5." [] synonym: "(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "scyllo-Inosamine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01214 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 relationship: is_conjugate_base_of CHEBI:57671 is_a: CHEBI:61689 [Term] id: CHEBI:27955 name: streptamine alt_id: CHEBI:9277 alt_id: CHEBI:26779 def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups." [] synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptamine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=ANLMVXSIPASBFL-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2802452 "Reaxys Registry Number" xref: Beilstein:26714 "Beilstein Registry Number" xref: ChemIDplus:488-52-8 "CAS Registry Number" xref: KEGG COMPOUND:488-52-8 "CAS Registry Number" xref: KEGG COMPOUND:C01854 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:61689 [Term] id: CHEBI:28295 name: 2-deoxystreptamine alt_id: CHEBI:1087 alt_id: CHEBI:41702 alt_id: CHEBI:19570 def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen." [] synonym: "Deoxystreptamine" RELATED [ChemIDplus:] synonym: "2-Desoxystreptamine" RELATED [ChemIDplus:] synonym: "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-diamino-1,2,3-cyclohexanetriol" RELATED [ChemIDplus:] synonym: "2-Deoxystreptamine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFAJAKTSMLKAT-JDCCYXBGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2037-48-1 "CAS Registry Number" xref: Reaxys:2802188 "Reaxys Registry Number" xref: ChEMBL:311348 "ChEMBL COMPOUND" xref: Beilstein:2802188 "Beilstein Registry Number" xref: KEGG COMPOUND:2037-48-1 "CAS Registry Number" xref: KEGG COMPOUND:C02627 "KEGG COMPOUND" xref: PDBeChem:CYY "PDBeChem" relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:61689 relationship: has_role CHEBI:33282 [Term] id: CHEBI:61800 name: 2-deoxystreptamine derivative def: "Any derivative of 2-deoxystreptamine." [] synonym: "2-deoxystreptamine derivatives" RELATED [ChEBI:] is_a: CHEBI:61689 relationship: has_functional_parent CHEBI:28295 [Term] id: CHEBI:2790 name: apramycin alt_id: CHEBI:40708 def: "An aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group." [] synonym: "apramycine" RELATED INN [ChemIDplus:] synonym: "apramicina" RELATED INN [ChemIDplus:] synonym: "nebramycin II" RELATED [ChemIDplus:] synonym: "4-O-(3alpha-amino-6alpha-((4-amino-4-deoxy-alpha-D-glucopyranosyl)oxy)-2,3,4,5abeta,6,7,8,8aalpha-octahydro-8beta-hydroxy-7beta-(methylamino)pyrano(3,2-b)pyran-2alpha-yl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "apramycin" RELATED INN [ChemIDplus:] synonym: "Apramycin" EXACT [KEGG COMPOUND:] synonym: "nebramycin factor 2" RELATED [ChemIDplus:] synonym: "4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "apramycinum" RELATED INN [ChemIDplus:] synonym: "APRAMYCIN" EXACT [PDBeChem:] synonym: "(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)" RELATED [PDBeChem:] synonym: "C21H41N5O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZNUGFQTQHRASN-XQENGBIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4610404 "Reaxys Registry Number" xref: CiteXplore:932851 "PubMed citation" xref: CiteXplore:340441 "PubMed citation" xref: KEGG COMPOUND:37321-09-8 "CAS Registry Number" xref: KEGG DRUG:D02322 "KEGG DRUG" xref: KEGG COMPOUND:C01555 "KEGG COMPOUND" xref: ChemIDplus:37321-09-8 "CAS Registry Number" xref: DrugBank:DB04626 "DrugBank" xref: Patent:US3691279 "Patent" xref: CiteXplore:1249675 "PubMed citation" xref: CiteXplore:690031 "PubMed citation" xref: PDBeChem:AM2 "PDBeChem" relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36047 is_a: CHEBI:61800 is_a: CHEBI:27171 is_a: CHEBI:47779 [Term] id: CHEBI:65018 name: 2'-N-acetylparomamine def: "An aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted to its 2-acetamido-alpha-D-glucoside derivative." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27N3O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARLIVUJSSKFVPL-JPYLPOILSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17582 "KEGG COMPOUND" xref: Reaxys:15829395 "Reaxys Registry Number" xref: CiteXplore:18311744 "PubMed citation" xref: MetaCyc:CPD-14126 "MetaCyc" xref: CiteXplore:18550838 "PubMed citation" is_a: CHEBI:47779 relationship: has_functional_parent CHEBI:17925 relationship: has_functional_parent CHEBI:28295 relationship: is_conjugate_base_of CHEBI:65010 [Term] id: CHEBI:7528 name: netilmycin def: "A beta-L-arabinoside that has formula C21H41N5O7." [] synonym: "Netilmicin" RELATED [KEGG COMPOUND:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine" RELATED [ChemIDplus:] synonym: "1-N-Ethylsisomicin" RELATED [ChemIDplus:] synonym: "(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56391-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C07657 "KEGG COMPOUND" xref: KEGG COMPOUND:56391-56-1 "CAS Registry Number" is_a: CHEBI:22507 relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:22479 is_a: CHEBI:28079 [Term] id: CHEBI:37951 name: isepamicin is_a: CHEBI:22507 is_a: CHEBI:22479 relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:37988 name: micronomicin is_a: CHEBI:22479 is_a: CHEBI:22507 relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:7934 name: paromomycin alt_id: CHEBI:44703 def: "An amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis." [] synonym: "paucimycin" RELATED [ChemIDplus:] synonym: "paucimycinum" RELATED [ChemIDplus:] synonym: "Aminosidin" RELATED [KEGG COMPOUND:] synonym: "paromomycin" RELATED INN [WHO MedNet:] synonym: "hydroxymycin" RELATED [ChemIDplus:] synonym: "R-400" RELATED [ChEBI:] synonym: "estomycin" RELATED [ChemIDplus:] synonym: "R 400" RELATED [ChemIDplus:] synonym: "neomycin E" RELATED [ChemIDplus:] synonym: "paromomycinum" RELATED INN [ChemIDplus:] synonym: "Catenulin" RELATED [KEGG COMPOUND:] synonym: "Hydroxymycin" RELATED [KEGG COMPOUND:] synonym: "aminosidine" RELATED [ChemIDplus:] synonym: "crestomycin" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Zygomycin A1" RELATED [KEGG COMPOUND:] synonym: "Paromomycin" EXACT [KEGG COMPOUND:] synonym: "Monomycin A" RELATED [KEGG COMPOUND:] synonym: "paromomycine" RELATED INN [ChemIDplus:] synonym: "paromomicina" RELATED INN [ChemIDplus:] synonym: "PAROMOMYCIN" EXACT [PDBeChem:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [PDBeChem:] synonym: "C23H45N5O14" RELATED FORMULA [ChEBI:] synonym: "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8036682 "PubMed citation" xref: Reaxys:72285 "Reaxys Registry Number" xref: CiteXplore:18447603 "PubMed citation" xref: Patent:US2916485 "Patent" xref: KEGG COMPOUND:C00832 "KEGG COMPOUND" xref: KEGG COMPOUND:7542-37-2 "CAS Registry Number" xref: DrugBank:DB01421 "DrugBank" xref: CiteXplore:18947845 "PubMed citation" xref: ChEMBL:425236 "ChEMBL COMPOUND" xref: ChemIDplus:7542-37-2 "CAS Registry Number" xref: KEGG DRUG:D07467 "KEGG DRUG" xref: Patent:US2895876 "Patent" xref: PDBeChem:PAR "PDBeChem" relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:22507 is_a: CHEBI:22479 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:35443 relationship: has_role CHEBI:35442 [Term] id: CHEBI:17811 name: 2,4,6/3,5-pentahydroxycyclohexanone alt_id: CHEBI:19339 alt_id: CHEBI:900 alt_id: CHEBI:11435 def: "A pentahydroxycyclohexanone that has formula C6H10O6." [] synonym: "2,4,6/3,5-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-inosose" RELATED [ChEBI:] synonym: "2-Inosose" RELATED [KEGG COMPOUND:] synonym: "scyllo-Inosose" RELATED [KEGG COMPOUND:] synonym: "2,4,6/3,5-Pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEGBDHSGHXOGT-HYFGLKJPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:488-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C00691 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:25881 [Term] id: CHEBI:64796 name: 2-deoxy-scyllo-inosose def: "A tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer)." [] synonym: "2-Deoxyinosose" RELATED [KEGG COMPOUND:] synonym: "2L-(2,4/3,5)-2,3,4,5-tetrahydroxycyclohexan-1-one" RELATED [ChEBI:] synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-L-scyllo-inosose" RELATED [UniProt:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZYCZKBRQBKGJW-FSZQNWAESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8315187 "Reaxys Registry Number" xref: KEGG COMPOUND:C17209 "KEGG COMPOUND" xref: SUBMITTER:CPD-14120 "MetaCyc" xref: SUBMITTER:9207913 "PubMed citation" is_a: CHEBI:64809 relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:65046 name: 2-deoxy-scyllo-inosamine def: "An amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen." [] synonym: "(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXQNRSUOYNMXDL-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17580 "KEGG COMPOUND" xref: Reaxys:5728627 "Reaxys Registry Number" xref: KEGG COMPOUND:72075-06-0 "CAS Registry Number" xref: ChemIDplus:72075-06-0 "CAS Registry Number" xref: MetaCyc:CPD-14122 "MetaCyc" is_a: CHEBI:61689 relationship: has_functional_parent CHEBI:10642 relationship: is_conjugate_base_of CHEBI:65003 [Term] id: CHEBI:23451 name: cyclitol def: "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26191 [Term] id: CHEBI:22479 name: amino cyclitol glycoside synonym: "amino cyclitol glycosides" RELATED [ChEBI:] synonym: "amino cyclitol glycoside" EXACT [ChEBI:] is_a: CHEBI:24400 is_a: CHEBI:23451 [Term] id: CHEBI:17833 name: gentamycin alt_id: CHEBI:24212 alt_id: CHEBI:24206 alt_id: CHEBI:5306 alt_id: CHEBI:14293 def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." [] synonym: "gentamycins" RELATED [ChEBI:] synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "gentamycins" RELATED [ChEBI:] synonym: "Gentamicin" RELATED [KEGG COMPOUND:] synonym: "gentamicin" RELATED [UniProt:] xref: KEGG COMPOUND:C00505 "KEGG COMPOUND" xref: KEGG COMPOUND:1403-66-3 "CAS Registry Number" is_a: CHEBI:22479 is_a: CHEBI:22507 [Term] id: CHEBI:22200 name: acetylgentamycin synonym: "acetylgentamycins" RELATED [ChEBI:] synonym: "acetylgentamicin" RELATED [ChEBI:] is_a: CHEBI:17833 [Term] id: CHEBI:21805 name: N(2')-acetylgentamycin synonym: "N(2')-acetylgentamycins" RELATED [ChEBI:] is_a: CHEBI:22200 [Term] id: CHEBI:28147 name: N(2')-acetylgentamycin C1a alt_id: CHEBI:12627 alt_id: CHEBI:21804 alt_id: CHEBI:7360 def: "A N(2')-acetylgentamycin that has formula C21H41N5O8." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2')-acetylgentamycin C1a" EXACT [ChEBI:] synonym: "N2'-Acetylgentamicin C1a" RELATED [KEGG COMPOUND:] synonym: "C21H41N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGSXXMFPPOROB-JOYMZIHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03524 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58552 is_a: CHEBI:21805 [Term] id: CHEBI:21826 name: N(3')-acetylgentamycin synonym: "N(3')-acetylgentamycins" RELATED [ChEBI:] is_a: CHEBI:22200 [Term] id: CHEBI:32965 name: N(3')-acetylgentamycin C alt_id: CHEBI:7379 alt_id: CHEBI:12639 alt_id: CHEBI:21825 is_a: CHEBI:21826 [Term] id: CHEBI:28418 name: gentamycin A alt_id: CHEBI:5307 alt_id: CHEBI:24207 def: "A gentamycin that has formula C18H36N4O10." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamycin A" EXACT [ChemIDplus:] synonym: "Gentamicin A" RELATED [KEGG COMPOUND:] synonym: "C18H36N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKKVGKXCMYHKSL-LLZRLKDCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01917 "KEGG COMPOUND" xref: KEGG COMPOUND:13291-74-2 "CAS Registry Number" is_a: CHEBI:17833 [Term] id: CHEBI:28417 name: gentamycin C alt_id: CHEBI:5308 alt_id: CHEBI:24208 alt_id: CHEBI:14294 synonym: "gentamicin C" RELATED [UniProt:] synonym: "Gentamicin C" RELATED [KEGG COMPOUND:] synonym: "C19H37N5O7R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01918 "KEGG COMPOUND" xref: KEGG COMPOUND:11097-82-8 "CAS Registry Number" is_a: CHEBI:17833 [Term] id: CHEBI:27412 name: gentamycin C1 alt_id: CHEBI:24209 alt_id: CHEBI:5309 def: "A gentamycin C that has formula C21H43N5O7." [] synonym: "O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentamicin C1" RELATED [KEGG COMPOUND:] synonym: "C21H43N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEAZRRDELHUEMR-URQXQFDESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:425237 "ChEMBL COMPOUND" xref: ChemIDplus:25876-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C07656 "KEGG COMPOUND" xref: KEGG COMPOUND:25876-10-2 "CAS Registry Number" is_a: CHEBI:28417 [Term] id: CHEBI:27784 name: gentamycin C1a alt_id: CHEBI:43706 alt_id: CHEBI:14295 alt_id: CHEBI:5310 alt_id: CHEBI:24210 def: "A gentamycin C that has formula C19H39N5O7." [] synonym: "Gentamycin C12" RELATED [ChemIDplus:] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamicin C1a" RELATED [KEGG COMPOUND:] synonym: "C19H39N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26098-04-4 "CAS Registry Number" xref: ChEMBL:425034 "ChEMBL COMPOUND" xref: KEGG COMPOUND:26098-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00908 "KEGG COMPOUND" is_a: CHEBI:28417 relationship: is_conjugate_base_of CHEBI:58530 [Term] id: CHEBI:28292 name: gentamycin C2 alt_id: CHEBI:24211 alt_id: CHEBI:5311 def: "A gentamycin C that has formula C20H41N5O7." [] synonym: "(1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamycin C2" EXACT [ChemIDplus:] synonym: "Gentamicin C2" RELATED [KEGG COMPOUND:] synonym: "C20H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFIWSHGXVLULG-JYDJLPLMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25876-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C02033 "KEGG COMPOUND" xref: KEGG COMPOUND:25876-11-3 "CAS Registry Number" is_a: CHEBI:28417 [Term] id: CHEBI:24951 name: kanamycins is_a: CHEBI:22479 is_a: CHEBI:22507 [Term] id: CHEBI:22201 name: acetylkanamycin synonym: "acetylkanamycin" EXACT [ChEBI:] synonym: "acetylkanamycins" RELATED [ChEBI:] is_a: CHEBI:24951 [Term] id: CHEBI:28500 name: N(3'')-acetylkanamycin alt_id: CHEBI:21827 alt_id: CHEBI:7380 synonym: "N(3'')-acetylkanamycins" RELATED [ChEBI:] synonym: "N3'-Acetylkanamycin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02857 "KEGG COMPOUND" is_a: CHEBI:22201 [Term] id: CHEBI:38009 name: 3'',6'-di-N-acetylkanamycin A def: "A N(3'')-acetylkanamycin that has formula C22H40N4O13." [] synonym: "(1S,2R,3R,4S,6R)-3-(6-acetamido-6-deoxy-alpha-D-glucopyranosyloxy)-4,6-diamino-2-hydroxycyclohexyl 3-acetamido-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H40N4O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUAYXMGRIABALH-CHOMWAFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4624473 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17630 is_a: CHEBI:28725 is_a: CHEBI:28500 [Term] id: CHEBI:28725 name: N(6')-acetylkanamycin alt_id: CHEBI:21850 alt_id: CHEBI:7400 alt_id: CHEBI:21852 synonym: "N(6')-acetylkanamycins" RELATED [ChEBI:] synonym: "N(6')-acetylkanamycin" EXACT [ChEBI:] is_a: CHEBI:22201 [Term] id: CHEBI:18142 name: N(6')-acetylkanamycin B alt_id: CHEBI:12655 alt_id: CHEBI:21851 alt_id: CHEBI:7401 def: "An N(6')-acetylkanamycin derived from kanamycin B." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N6'-Acetylkanamycin-B" RELATED [KEGG COMPOUND:] synonym: "C20H39N5O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNRAWAXQAGKBK-HLIGCJFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28098 relationship: is_conjugate_base_of CHEBI:58390 is_a: CHEBI:28725 [Term] id: CHEBI:17630 name: kanamycin A alt_id: CHEBI:24945 alt_id: CHEBI:43482 alt_id: CHEBI:24947 alt_id: CHEBI:14487 alt_id: CHEBI:6106 def: "A kanamycin that has formula C18H36N4O11." [] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "KANAMYCIN A" EXACT [PDBeChem:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Kanamycin A" EXACT [KEGG COMPOUND:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:61647 "Beilstein Registry Number" xref: Gmelin:2044856 "Gmelin Registry Number" xref: Wikipedia:Kanamycin "Wikipedia" xref: ChEMBL:425239 "ChEMBL COMPOUND" xref: ChemIDplus:59-01-8 "CAS Registry Number" xref: PDBeChem:KAN "PDBeChem" xref: KEGG COMPOUND:C01822 "KEGG COMPOUND" xref: KEGG COMPOUND:59-01-8 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58214 is_a: CHEBI:24951 [Term] id: CHEBI:2637 name: amikacin def: "An alpha-D-glucoside that has formula C22H43N5O13." [] synonym: "amikacine" RELATED INN [ChemIDplus:] synonym: "amikacin" RELATED INN [ChemIDplus:] synonym: "amikacina" RELATED INN [ChemIDplus:] synonym: "amikacinum" RELATED INN [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine" RELATED [ChemIDplus:] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A" RELATED [ChemIDplus:] synonym: "Amikacin" EXACT [KEGG COMPOUND:] synonym: "C22H43N5O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02543 "KEGG DRUG" xref: DrugBank:DB00479 "DrugBank" xref: ChEMBL:433157 "ChEMBL COMPOUND" xref: Beilstein:5915117 "Beilstein Registry Number" xref: Patent:US3781268 "Patent" xref: Patent:DE2234315 "Patent" xref: Wikipedia:Amikacin "Wikipedia" xref: KEGG COMPOUND:37517-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C06820 "KEGG COMPOUND" xref: ChemIDplus:37517-28-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17630 is_a: CHEBI:22390 relationship: has_role CHEBI:22582 [Term] id: CHEBI:6104 name: kanamycin def: "Kanamycin is a naturally occurring antibiotic complex from Streptomyces kanamyceticus that consists of three components: kanamycin A, the major component (also usually designated as kanamycin), and kanamycins B and C, the minor components." [] synonym: "Kanamycin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:8063-07-8 "CAS Registry Number" xref: Beilstein:8189165 "Beilstein Registry Number" xref: KEGG COMPOUND:C00304 "KEGG COMPOUND" xref: KEGG COMPOUND:8063-07-8 "CAS Registry Number" xref: Beilstein:8399726 "Beilstein Registry Number" is_a: CHEBI:24951 relationship: has_part CHEBI:17630 relationship: has_part CHEBI:28098 relationship: has_part CHEBI:28185 [Term] id: CHEBI:28185 name: kanamycin C alt_id: CHEBI:24950 alt_id: CHEBI:6108 def: "A kanamycin that has formula C18H36N4O11." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Kanamycin C" EXACT [KEGG COMPOUND:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDRWYJKESFZMB-FQSMHNGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:61645 "Beilstein Registry Number" xref: ChemIDplus:2280-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C01823 "KEGG COMPOUND" xref: KEGG COMPOUND:2280-32-2 "CAS Registry Number" is_a: CHEBI:24951 [Term] id: CHEBI:28098 name: kanamycin B alt_id: CHEBI:6107 alt_id: CHEBI:24949 alt_id: CHEBI:24948 alt_id: CHEBI:14489 def: "A kanamycin that has formula C18H37N5O10." [] synonym: "Nebramycin V" RELATED [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus:] synonym: "Kanamycin B" EXACT [KEGG COMPOUND:] synonym: "Bekanamycin" RELATED [KEGG COMPOUND:] synonym: "Nebramycin factor 5" RELATED [KEGG COMPOUND:] synonym: "C18H37N5O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:425238 "ChEMBL COMPOUND" xref: Beilstein:61646 "Beilstein Registry Number" xref: KEGG COMPOUND:C00825 "KEGG COMPOUND" xref: KEGG COMPOUND:4696-76-8 "CAS Registry Number" xref: ChemIDplus:4696-76-8 "CAS Registry Number" is_a: CHEBI:24951 relationship: is_conjugate_base_of CHEBI:58549 [Term] id: CHEBI:37922 name: arbekacin def: "A kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring." [] synonym: "arbekacin" RELATED INN [KEGG DRUG:] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ABK" RELATED [KEGG DRUG:] synonym: "C22H44N6O10" RELATED FORMULA [ChEBI:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKKYBZZTJQGVCD-XTCKQBCOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51025-85-5 "CAS Registry Number" xref: Reaxys:5895351 "Reaxys Registry Number" xref: Patent:DE2350169 "Patent" xref: CiteXplore:17158944 "PubMed citation" xref: DrugBank:DB06696 "DrugBank" xref: CiteXplore:15616309 "PubMed citation" xref: CiteXplore:18320181 "PubMed citation" xref: CiteXplore:14982763 "PubMed citation" xref: Patent:US4107424 "Patent" xref: KEGG DRUG:D07462 "KEGG DRUG" xref: Patent:EP2199280 "Patent" xref: CiteXplore:18362191 "PubMed citation" xref: CiteXplore:15808488 "PubMed citation" xref: CiteXplore:16569844 "PubMed citation" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:24951 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:33282 [Term] id: CHEBI:37945 name: dibekacin def: "A kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring." [] synonym: "3',4'-Dideoxykanamycin B" RELATED [ChemIDplus:] synonym: "DKM" RELATED [KEGG DRUG:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine" RELATED [ChemIDplus:] synonym: "Panamicin" RELATED [ChemIDplus:] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "dibekacin" RELATED INN [KEGG DRUG:] synonym: "C18H37N5O8" RELATED FORMULA [ChemIDplus:] synonym: "NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJCQSGDBDPYCEO-XVZSLQNASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07811 "KEGG DRUG" xref: Reaxys:1441606 "Reaxys Registry Number" xref: CiteXplore:20922036 "PubMed citation" xref: ChEMBL:658497 "ChEMBL COMPOUND" xref: ChemIDplus:34493-98-6 "CAS Registry Number" xref: Patent:CN101278900 "Patent" xref: Beilstein:1441606 "Beilstein Registry Number" xref: CiteXplore:20936279 "PubMed citation" xref: Patent:CN101575354 "Patent" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:24951 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:33282 [Term] id: CHEBI:28864 name: tobramycin alt_id: CHEBI:19849 alt_id: CHEBI:9610 alt_id: CHEBI:45933 def: "A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring." [] synonym: "Tobracin (TN)" RELATED [KEGG DRUG:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Tobrex (TN)" RELATED [KEGG DRUG:] synonym: "Nebramycin 6" RELATED [ChemIDplus:] synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxykanamycin B" RELATED [KEGG COMPOUND:] synonym: "Tobramycin" EXACT [KEGG COMPOUND:] synonym: "Nebramycin factir 6" RELATED [KEGG COMPOUND:] synonym: "C18H37N5O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1357507 "Reaxys Registry Number" xref: CiteXplore:16478137 "PubMed citation" xref: CiteXplore:16239129 "PubMed citation" xref: CiteXplore:21438171 "PubMed citation" xref: CiteXplore:21396748 "PubMed citation" xref: CiteXplore:19220547 "PubMed citation" xref: CiteXplore:16650821 "PubMed citation" xref: CiteXplore:17150225 "PubMed citation" xref: CiteXplore:21275493 "PubMed citation" xref: CiteXplore:21796931 "PubMed citation" xref: CiteXplore:21343445 "PubMed citation" xref: CiteXplore:21530479 "PubMed citation" xref: Wikipedia:Tobramycin "Wikipedia" xref: CiteXplore:20000576 "PubMed citation" xref: CiteXplore:11072877 "PubMed citation" xref: ChEMBL:677488 "ChEMBL COMPOUND" xref: KEGG DRUG:D00063 "KEGG DRUG" xref: ChemIDplus:32986-56-4 "CAS Registry Number" xref: CiteXplore:18331849 "PubMed citation" xref: CiteXplore:21592592 "PubMed citation" xref: CiteXplore:11459219 "PubMed citation" xref: CiteXplore:19465435 "PubMed citation" xref: CiteXplore:11000679 "PubMed citation" xref: CiteXplore:21815282 "PubMed citation" xref: CiteXplore:20884302 "PubMed citation" xref: CiteXplore:16205136 "PubMed citation" xref: CiteXplore:11478352 "PubMed citation" xref: CiteXplore:21726492 "PubMed citation" xref: CiteXplore:14961139 "PubMed citation" xref: CiteXplore:21414310 "PubMed citation" xref: CiteXplore:20938669 "PubMed citation" xref: CiteXplore:21429824 "PubMed citation" xref: CiteXplore:21756818 "PubMed citation" xref: CiteXplore:15813341 "PubMed citation" xref: CiteXplore:19072156 "PubMed citation" xref: CiteXplore:19340717 "PubMed citation" xref: CiteXplore:21357290 "PubMed citation" xref: KEGG COMPOUND:32986-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C00397 "KEGG COMPOUND" xref: PDBeChem:TOY "PDBeChem" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:22479 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:27026 [Term] id: CHEBI:26788 name: streptomycins is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:19848 name: 3'-deoxydihydrostreptomycin is_a: CHEBI:26788 [Term] id: CHEBI:38291 name: dihydrostreptomycin alt_id: CHEBI:4585 alt_id: CHEBI:23773 def: "A streptomycin that has formula C21H41N7O12." [] synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "DST" RELATED [ChemIDplus:] synonym: "DHMS" RELATED [ChemIDplus:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" RELATED [IUPAC:] synonym: "Dihydrostreptomycin" EXACT [KEGG COMPOUND:] synonym: "C21H41N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASXBYYWOLISCLQ-HZYVHMACSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C01023 "KEGG COMPOUND" xref: KEGG COMPOUND:128-46-1 "CAS Registry Number" xref: Beilstein:73785 "Beilstein Registry Number" is_a: CHEBI:26788 [Term] id: CHEBI:9169 name: sisomycin def: "A beta-L-arabinoside that has formula C19H37N5O7." [] synonym: "Rickamicin" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic 6640" RELATED [KEGG COMPOUND:] synonym: "Sisomicin" RELATED [KEGG COMPOUND:] synonym: "Dehydrogentamicin Cla" RELATED [KEGG COMPOUND:] synonym: "O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Sissomicin" RELATED [ChemIDplus:] synonym: "C19H37N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URWAJWIAIPFPJE-YFMIWBNJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00494 "KEGG COMPOUND" xref: KEGG COMPOUND:32385-11-8 "CAS Registry Number" xref: ChemIDplus:32385-11-8 "CAS Registry Number" is_a: CHEBI:22479 is_a: CHEBI:22507 is_a: CHEBI:28079 [Term] id: CHEBI:24753 name: hygromycin synonym: "hygromycins" RELATED [ChEBI:] is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:16976 name: hygromycin B alt_id: CHEBI:43202 alt_id: CHEBI:14426 alt_id: CHEBI:24752 alt_id: CHEBI:5821 def: "A hygromycin that has formula C20H37N3O13." [] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI:] synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "HYGROMYCIN B" EXACT [PDBeChem:] synonym: "Hygromycin B" EXACT [KEGG COMPOUND:] synonym: "Antibiotic A-396-II" RELATED [KEGG COMPOUND:] synonym: "C20H37N3O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRNUXAQVGOGFE-NZSRVPFOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31282-04-9 "CAS Registry Number" xref: Beilstein:6755837 "Beilstein Registry Number" xref: PDBeChem:HYG "PDBeChem" xref: KEGG COMPOUND:31282-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C01925 "KEGG COMPOUND" relationship: has_role CHEBI:35443 relationship: is_conjugate_base_of CHEBI:57971 is_a: CHEBI:24753 [Term] id: CHEBI:37923 name: astromycin is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:7507 name: neomycin def: "A broad-spectrum highly toxic antibiotic or mixture of antibiotics produced by a streptomyces (Streptomyces fradiae) and used medically especially to treat local infections." [] synonym: "Neomycin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00384 "KEGG COMPOUND" is_a: CHEBI:22507 is_a: CHEBI:22479 relationship: has_part CHEBI:7489 relationship: has_part CHEBI:7508 relationship: has_part CHEBI:53634 [Term] id: CHEBI:10003 name: vistamycin def: "An amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2." [] synonym: "ribostamycin" RELATED INN [ChemIDplus:] synonym: "Ribostamycin" RELATED [KEGG COMPOUND:] synonym: "ribostamycine" RELATED INN [ChemIDplus:] synonym: "O-2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxystreptamine" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylostatin" RELATED INN [ChemIDplus:] synonym: "ribostamicina" RELATED INN [ChemIDplus:] synonym: "ribostamycinum" RELATED INN [ChemIDplus:] synonym: "Vistamycin" EXACT [KEGG COMPOUND:] synonym: "C17H34N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKGQURZWSPSBC-VVPCINPTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1357280 "Reaxys Registry Number" xref: DrugBank:DB03615 "DrugBank" xref: MetaCyc:CPD-14143 "MetaCyc" xref: Wikipedia:Ribostamycin "Wikipedia" xref: KEGG COMPOUND:25546-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01759 "KEGG COMPOUND" xref: ChemIDplus:25546-65-0 "CAS Registry Number" xref: KEGG DRUG:D02209 "KEGG DRUG" is_a: CHEBI:22479 relationship: is_conjugate_base_of CHEBI:65028 relationship: has_role CHEBI:22582 [Term] id: CHEBI:27371 name: (+)-quercitol alt_id: CHEBI:45 alt_id: CHEBI:18454 def: "A cyclitol that has formula C6H12O5." [] synonym: "Quercitol" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1,3,4/2,5-cyclohexanepentol" RELATED [CBN:] synonym: "D-chiro-Inositol, 2-deoxy-" RELATED [ChemIDplus:] synonym: "d-Quercitol" RELATED [KEGG COMPOUND:] synonym: "(+)-Quercitol" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKVMRTXBRHRB-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-73-3 "CAS Registry Number" xref: NIST Chemistry WebBook:488-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C08258 "KEGG COMPOUND" xref: KEGG COMPOUND:488-73-3 "CAS Registry Number" is_a: CHEBI:23451 [Term] id: CHEBI:37600 name: (-)-viburnitol alt_id: CHEBI:19205 alt_id: CHEBI:124 def: "A cyclitol that has formula C6H12O5." [] synonym: "D-1-deoxy-myo-inositol" RELATED [ChEBI:] synonym: "1L-1,2,4/3,5-cyclohexanepentol" RELATED [ChEBI:] synonym: "(1R,2R,3R,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Viburnitol" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKVMRTXBRHRB-TVIMKVIFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:152613 "ChEMBL COMPOUND" xref: KEGG COMPOUND:488-76-6 "CAS Registry Number" xref: KEGG COMPOUND:C08259 "KEGG COMPOUND" is_a: CHEBI:23451 [Term] id: CHEBI:61689 name: amino cyclitol def: "Any cyclitol having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." [] synonym: "aminocyclitol" RELATED [ChEBI:] synonym: "aminocyclitols" RELATED [ChEBI:] synonym: "amino cyclitols" RELATED [ChEBI:] is_a: CHEBI:23451 [Term] id: CHEBI:61362 name: cyclitol ether def: "An ether in which the ethereal oxygen is derived from one of the hydroxy groups of a cyclitol." [] synonym: "cyclitol ethers" RELATED [ChEBI:] is_a: CHEBI:25698 relationship: has_functional_parent CHEBI:23451 [Term] id: CHEBI:64426 name: cyclitol ester def: "A carboxylic ester that is any cyclitol in which at least one hydroxyl hydrogen is substituted by an acyl group." [] synonym: "cyclitol esters" RELATED [ChEBI:] synonym: "acyl cyclitol" RELATED [ChEBI:] synonym: "acyl cyclitols" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:23451 [Term] id: CHEBI:62610 name: heptol def: "Any compound containing seven hydroxy groups." [] synonym: "heptols" RELATED [ChEBI:] is_a: CHEBI:26191 [Term] id: CHEBI:17522 name: alditol alt_id: CHEBI:2556 alt_id: CHEBI:13754 alt_id: CHEBI:22298 def: "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] synonym: "Alditol" EXACT [KEGG COMPOUND:] synonym: "Sugar alcohol" RELATED [KEGG COMPOUND:] synonym: "Glycitol" RELATED [KEGG COMPOUND:] synonym: "alditols" RELATED [ChEBI:] synonym: "C2H6O2(CH2O)n" RELATED FORMULA [ChEBI:] synonym: "C3H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Glycerin "Wikipedia" xref: KEGG COMPOUND:C00717 "KEGG COMPOUND" is_a: CHEBI:16646 is_a: CHEBI:26191 [Term] id: CHEBI:33729 name: tetritol synonym: "tetritol" EXACT [ChEBI:] synonym: "tetritols" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:48299 name: butane-1,2,3,4-tetrol def: "A tetritol that has formula C4H10O4." [] synonym: "butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7541-59-5 "CAS Registry Number" xref: ChEMBL:524817 "ChEMBL COMPOUND" xref: Beilstein:1735878 "Beilstein Registry Number" is_a: CHEBI:33729 [Term] id: CHEBI:26981 name: threitol synonym: "(R*,R*)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "rel-(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-tetritol" RELATED [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] xref: Gmelin:82500 "Gmelin Registry Number" xref: ChemIDplus:7493-90-5 "CAS Registry Number" is_a: CHEBI:48299 [Term] id: CHEBI:42090 name: L-threitol def: "The L-enantiomer of threitol." [] synonym: "D-TREITOL" RELATED [PDBeChem:] synonym: "L-threo-tetritol" RELATED [IUPAC:] synonym: "(2S,3S)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DTL "PDBeChem" xref: Beilstein:5725953 "Beilstein Registry Number" xref: Beilstein:1719754 "Beilstein Registry Number" xref: Beilstein:4652748 "Beilstein Registry Number" xref: Gmelin:1971390 "Gmelin Registry Number" xref: CiteXplore:16901854 "PubMed citation" is_a: CHEBI:26981 relationship: is_enantiomer_of CHEBI:48300 [Term] id: CHEBI:48300 name: D-threitol def: "The D-enantiomer of threitol." [] synonym: "(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-tetritol" RELATED [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17979222 "PubMed citation" xref: Beilstein:5725952 "Beilstein Registry Number" xref: Gmelin:1782960 "Gmelin Registry Number" xref: Beilstein:1719752 "Beilstein Registry Number" xref: CiteXplore:16901854 "PubMed citation" is_a: CHEBI:26981 relationship: is_enantiomer_of CHEBI:42090 [Term] id: CHEBI:17113 name: erythritol alt_id: CHEBI:23946 alt_id: CHEBI:4840 alt_id: CHEBI:14215 alt_id: CHEBI:44263 alt_id: CHEBI:372804 def: "The meso-diastereomer of butane-1,2,3,4-tetrol." [] synonym: "erythro-tetritol" RELATED [IUPAC:] synonym: "mesoerythritol" RELATED [ChemIDplus:] synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [IUPAC:] synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrit" RELATED [NIST Chemistry WebBook:] synonym: "Erythritol" EXACT [KEGG COMPOUND:] synonym: "Phycitol" RELATED [KEGG COMPOUND:] synonym: "Erythrite" RELATED [KEGG COMPOUND:] synonym: "Erythrol" RELATED [KEGG COMPOUND:] synonym: "Phycite" RELATED [KEGG COMPOUND:] synonym: "MESO-ERYTHRITOL" RELATED [PDBeChem:] synonym: "C4H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:163226 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:82499 "Gmelin Registry Number" xref: ChemIDplus:149-32-6 "CAS Registry Number" xref: Beilstein:1719753 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: NIST Chemistry WebBook:149-32-6 "CAS Registry Number" xref: KEGG COMPOUND:C00503 "KEGG COMPOUND" xref: KEGG COMPOUND:149-32-6 "CAS Registry Number" xref: PDBeChem:MRY "PDBeChem" xref: ChEMBL:12639570 "PubMed citation" is_a: CHEBI:48299 [Term] id: CHEBI:63435 name: tetritol derivative def: "An alditol derivative that is formally obtained from a tetritol." [] synonym: "tetritol derivatives" RELATED [ChEBI:] is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:33729 [Term] id: CHEBI:48310 name: apiitol def: "A tetritol derivative that has formula C5H12O5." [] synonym: "2-(hydroxymethyl)butane-1,2,3,4-tetrol" RELATED [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5917048 "Beilstein Registry Number" is_a: CHEBI:63435 [Term] id: CHEBI:48307 name: L-apiitol def: "An apiitol that has R-configuration at the chiral centre." [] synonym: "(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8201628 "Beilstein Registry Number" xref: Reaxys:8201628 "Reaxys Registry Number" is_a: CHEBI:48310 relationship: is_enantiomer_of CHEBI:17702 [Term] id: CHEBI:17702 name: D-apiitol alt_id: CHEBI:12910 alt_id: CHEBI:20907 alt_id: CHEBI:4098 def: "An apiitol that has formula C5H12O5." [] synonym: "(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)erythritol" RELATED [ChemIDplus:] synonym: "3-(Hydroxymethyl)erythritol" RELATED [KEGG COMPOUND:] synonym: "D-Apiitol" EXACT [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4242143 "Beilstein Registry Number" xref: ChemIDplus:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01569 "KEGG COMPOUND" is_a: CHEBI:48310 relationship: is_enantiomer_of CHEBI:48307 [Term] id: CHEBI:36307 name: glycosyl alditol is_a: CHEBI:17522 [Term] id: CHEBI:24406 name: glycosylglycerol synonym: "glycosylglycerols" RELATED [ChEBI:] is_a: CHEBI:36307 [Term] id: CHEBI:24168 name: galactosylglycerol is_a: CHEBI:24406 is_a: CHEBI:36307 [Term] id: CHEBI:15754 name: 3-O-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:1677 alt_id: CHEBI:57500 alt_id: CHEBI:5259 alt_id: CHEBI:20243 alt_id: CHEBI:11746 def: "A galactosylglycerol that has formula C9H18O8." [] synonym: "3-O-beta-D-galactosyl-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-beta-D-galactosyl-sn-glycerol" RELATED [UniProt:] synonym: "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-beta-D-Galactosyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "Galactosylglycerol" RELATED [KEGG COMPOUND:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHJUPBDCSOGIKX-NTXXKDEISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:582564 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05401 "KEGG COMPOUND" is_a: CHEBI:24168 [Term] id: CHEBI:63425 name: galactosylglycerol derivative def: "A glycosyl alditol derivative that is formally obtained from a galactosylglycerol." [] synonym: "galactosylglycerol derivatives" RELATED [ChEBI:] is_a: CHEBI:63424 relationship: has_functional_parent CHEBI:24168 is_a: CHEBI:63427 [Term] id: CHEBI:24145 name: galactoglycerolipid is_a: CHEBI:24385 is_a: CHEBI:63425 [Term] id: CHEBI:63763 name: 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol def: "A class of galactoglycerolipids that consists of 1-alpha-D-galactosyl-sn-glycerol having unspecified acyl groups attached at position 2 and 3." [] synonym: "D-galactosyl-2,3-diacyl-1-alpha-sn-glycerol" RELATED [ChEBI:] synonym: "2,3-diacyl-1-alpha-D-galactopyranosyl-sn-glycerol" RELATED [ChEBI:] synonym: "C11H18O10R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24145 [Term] id: CHEBI:63762 name: 2,3-dipalmitoyl-1-alpha-D-galactosyl-sn-glycerol def: "A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both palmitoyl." [] synonym: "2,3-di-O-palmitoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-di-O-hexadecanoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-alpha-D-Galp-2,3-di-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "2,3-di-O-palmitoyl-1-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "2,3-di-O-hexadecanoyl-1-O-(alpha-D-galactosyl)-sn-glycerol" RELATED [ChEBI:] synonym: "2,3-dihexadecanoyl-1-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-alpha-D-galactosyl-2,3-dipalmitoyl-sn-glycerol" RELATED [ChEBI:] synonym: "C41H78O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35+,38-,39-,40+,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFUALJIUMYYHRG-SBGOVMDRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21669290 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" is_a: CHEBI:63763 [Term] id: CHEBI:63764 name: 2,3-dioleoyl-1-alpha-D-galactosyl-sn-glycerol def: "A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both oleoyl." [] synonym: "2,3-di-O-oleoyl-1-O-(alpha-D-galactosyl)-sn-glycero" RELATED [ChEBI:] synonym: "1-alpha-D-galactosyl-2,3-dioleoyl-sn-glycerol" RELATED [ChEBI:] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-alpha-D-Galp-2,3-di-O-Ole-sn-GRO" RELATED [ChEBI:] synonym: "2,3-di-O-oleoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycero" RELATED [ChEBI:] synonym: "C45H82O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39+,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYKCSQSTKDUTFT-GMUCFJDWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21601180 "PubMed citation" xref: Reaxys:21669295 "Reaxys Registry Number" is_a: CHEBI:63763 [Term] id: CHEBI:63765 name: 1-alpha-D-galactosyl-2-oleoyl-3-palmitoyl-sn-glycerol def: "A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively." [] synonym: "1-alpha-D-galactosyl-2-oleoyl-3-hexadecanoyl-sn-glycerol" RELATED [ChEBI:] synonym: "2-oleoyl-3-palmitoyl-1-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "2-oleoyl-3-hexadecanoyl-1-alpha-D-galactosyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-alpha-D-Galp-2-O-Ole-3-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "1-O-(alpha-D-galactopyranosyl)-2-O-oleoyl-3-O-palmitoyl-sn-glycerol" RELATED [ChEBI:] synonym: "1-O-(alpha-D-galactosyl)-2-O-oleoyl-3-O-palmitoyl-sn-glycerol" RELATED [ChEBI:] synonym: "C43H80O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJPFUHJUTMNEJR-CLELBICESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21669292 "Reaxys Registry Number" is_a: CHEBI:63763 [Term] id: CHEBI:60453 name: 2-O-oleoyl-3-O-palmitoyl-1-O-alpha-D-galactosyl-sn-glycerol def: "A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively." [] synonym: "1-O-alpha-D-galactosyl-2-O-oleoyl-3-O-palmitoyl-sn-glycerol" RELATED [ChEBI:] synonym: "BbGL-2c" RELATED [ChEBI:] synonym: "1-O-alpha-D-Galp-3-O-Ole-2-O-Pal-sn-GRO" RELATED [ChEBI:] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H80O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBZBYHKCRFIXBI-CLELBICESA-N" RELATED InChIKey [ChEBI:] xref: PDB:3ILQ "PDB" xref: CiteXplore:20080535 "PubMed citation" xref: Reaxys:21669293 "Reaxys Registry Number" xref: CiteXplore:21601180 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:63763 [Term] id: CHEBI:24287 name: glucosylglycerol is_a: CHEBI:24406 is_a: CHEBI:36307 [Term] id: CHEBI:63426 name: glucosylglycerol derivative def: "A glycosyl alditol derivative that is formally obtained from a glucosylglycerol." [] synonym: "glucosylglycerol derivatives" RELATED [ChEBI:] is_a: CHEBI:63424 relationship: has_functional_parent CHEBI:24287 is_a: CHEBI:63427 [Term] id: CHEBI:61572 name: digalactosylglycerol def: "A glycosylglycerol in which the glycosyl moeity is any digalactosyl group." [] synonym: "digalactosylglycerols" RELATED [ChEBI:] is_a: CHEBI:24406 [Term] id: CHEBI:63428 name: digalactosylglycerol derivative def: "A glycosylglycerol derivative that is formally obtained from a digalactosylglycerol." [] synonym: "digalactosylglycerol derivatives" RELATED [ChEBI:] is_a: CHEBI:63427 relationship: has_functional_parent CHEBI:61572 [Term] id: CHEBI:63427 name: glycosylglycerol derivative def: "A glycosyl alditol derivative that is formally obtained from a glycosyl glycerol." [] synonym: "glycosylglycerol derivatives" RELATED [ChEBI:] is_a: CHEBI:63424 relationship: has_functional_parent CHEBI:24406 [Term] id: CHEBI:63424 name: glycosyl alditol derivative def: "An alditol derivative that is formally obtained from a glycosyl alditol." [] synonym: "glycosyl alditol derivatives" RELATED [ChEBI:] is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:36307 [Term] id: CHEBI:46658 name: heptitol synonym: "heptitols" RELATED [ChEBI:] synonym: "heptitol" EXACT [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:8029 name: perseitol alt_id: CHEBI:46657 def: "A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6." [] synonym: "(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol" RELATED [ChEBI:] synonym: "Peracitol" RELATED [ChemIDplus:] synonym: "D-glycero-D-galacto-heptitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXQKEKGBFMQTML-BIVRFLNRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11963995 "PubMed citation" xref: CiteXplore:20429432 "PubMed citation" xref: KEGG COMPOUND:527-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C08255 "KEGG COMPOUND" xref: Reaxys:1723270 "Reaxys Registry Number" xref: CiteXplore:4679721 "PubMed citation" xref: ChemIDplus:527-06-0 "CAS Registry Number" xref: Beilstein:1723270 "Beilstein Registry Number" is_a: CHEBI:46658 [Term] id: CHEBI:63429 name: heptitol derivative def: "An alditol derivative that is formally obtained from a heptitol." [] synonym: "heptitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:46658 [Term] id: CHEBI:63423 name: alditol derivative def: "A carbohydrate derivative that is formally obtained from an alditol." [] synonym: "alditol derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:17522 [Term] id: CHEBI:63430 name: hexitol derivative def: "An alditol derivative that is formally obtained from a hexitol." [] synonym: "hexitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:24583 [Term] id: CHEBI:63431 name: 2-deoxyhexitol derivative def: "A hexitol derivative that is formally obtained from a 2-deoxyhexitol." [] synonym: "2-deoxyhexitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63430 relationship: has_functional_parent CHEBI:53547 [Term] id: CHEBI:53480 name: N-acetyl-D-galactosaminitol def: "A 2-deoxyhexitol compoind with the 2-hydroxy substituent replaced by an acetamido group." [] synonym: "N-Acetylgalactosaminitol" RELATED [ChemIDplus:] synonym: "HPG-Beta2-N1" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAICOVNOFPYLS-OSMVPFSASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10486-91-6 "CAS Registry Number" xref: Beilstein:1727006 "Beilstein Registry Number" xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63431 [Term] id: CHEBI:62518 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol def: "A glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position." [] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-ol" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-OH" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminitol" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-OH" RELATED [ChEBI:] synonym: "GalNAc(alpha1->3)Gal-(beta1->3)GalNAcOH" RELATED [ChEBI:] synonym: "C22H40N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-22-18(36)20(16(34)12(6-28)38-22)40-21-13(24-8(2)30)17(35)15(33)11(5-27)37-21/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMVEFVQHYRGTF-DHOLGAKPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6172274 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:53480 [Term] id: CHEBI:63432 name: galactitol derivative def: "A hexitol derivative that is formally obtained from a galactitol." [] synonym: "galactitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63430 relationship: has_functional_parent CHEBI:16813 [Term] id: CHEBI:63433 name: glucitol derivative def: "A hexitol derivative that is formally obtained from a glucitol." [] synonym: "glucitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63430 relationship: has_functional_parent CHEBI:30911 [Term] id: CHEBI:63434 name: pentitol derivative def: "An alditol derivative that is formally obtained from a pentitol." [] synonym: "pentitol derivatives" RELATED [ChEBI:] is_a: CHEBI:63423 relationship: has_functional_parent CHEBI:25899 [Term] id: CHEBI:24583 name: hexitol synonym: "hexitol" EXACT [ChEBI:] synonym: "hexitols" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:16813 name: galactitol alt_id: CHEBI:53575 alt_id: CHEBI:5251 alt_id: CHEBI:24139 alt_id: CHEBI:14286 def: "An optically inactive hexitol having meso-configuration." [] synonym: "D-Dulcitol" RELATED [ChemIDplus:] synonym: "meso-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactitol" RELATED [ChEBI:] synonym: "Galactitol" EXACT [KEGG COMPOUND:] synonym: "Dulcitol" RELATED [KEGG COMPOUND:] synonym: "Dulcose" RELATED [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-GUCUJZIJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721903 "Beilstein Registry Number" xref: ChemIDplus:608-66-2 "CAS Registry Number" xref: CiteXplore:17979222 "PubMed citation" xref: ChEMBL:1244946 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:608-66-2 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: Gmelin:83163 "Gmelin Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:608-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01697 "KEGG COMPOUND" is_a: CHEBI:24583 [Term] id: CHEBI:61768 name: beta-(1->6)-galactotetraitol def: "A glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages." [] synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "C24H44O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H44O21/c25-1-6(27)11(29)12(30)7(28)3-40-22-20(38)17(35)14(32)9(44-22)5-42-24-21(39)18(36)15(33)10(45-24)4-41-23-19(37)16(34)13(31)8(2-26)43-23/h6-39H,1-5H2/t6-,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXPLRDFHBYIQOX-ZJWIQJJASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:16813 [Term] id: CHEBI:61769 name: beta-(1->6)-galactotriitol def: "A glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages." [] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "C18H34O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H34O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMNMNIBWPCHYPW-DQCIVCCDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:16813 [Term] id: CHEBI:62662 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal-ol def: "A glycoside consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position." [] synonym: "beta-D-Galp-(1->4)-beta-D-GlpcNAc-(1->6)-D-Gal-ol" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactitol" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37NO16/c1-6(25)21-11-15(31)18(37-20-17(33)16(32)14(30)9(3-23)35-20)10(4-24)36-19(11)34-5-8(27)13(29)12(28)7(26)2-22/h7-20,22-24,26-33H,2-5H2,1H3,(H,21,25)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOXIFCQJUTXPKT-XKTMXJHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4112563 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:16813 [Term] id: CHEBI:24766 name: iditol synonym: "Idit" RELATED [ChEBI:] synonym: "rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] xref: Beilstein:1721910 "Beilstein Registry Number" is_a: CHEBI:24583 [Term] id: CHEBI:17459 name: D-iditol alt_id: CHEBI:21042 alt_id: CHEBI:4198 alt_id: CHEBI:12993 def: "An iditol that has formula C6H14O6." [] synonym: "D-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Idit" RELATED [ChEBI:] synonym: "(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "D-Iditol" EXACT [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721905 "Beilstein Registry Number" xref: KEGG COMPOUND:C01489 "KEGG COMPOUND" xref: KEGG COMPOUND:25878-23-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:18202 is_a: CHEBI:24766 [Term] id: CHEBI:18202 name: L-iditol alt_id: CHEBI:13125 alt_id: CHEBI:6249 alt_id: CHEBI:21334 def: "An iditol that has formula C6H14O6." [] synonym: "L-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "L-Idit" RELATED [ChEBI:] synonym: "L-Iditol" EXACT [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721900 "Beilstein Registry Number" xref: KEGG COMPOUND:C01507 "KEGG COMPOUND" xref: KEGG COMPOUND:488-45-9 "CAS Registry Number" xref: ChemIDplus:488-45-9 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17459 is_a: CHEBI:24766 [Term] id: CHEBI:29864 name: mannitol alt_id: CHEBI:14574 alt_id: CHEBI:25163 synonym: "mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "mannitol" EXACT [UniProt:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24583 [Term] id: CHEBI:38030 name: L-mannitol def: "The L-enantiomer of mannitol." [] synonym: "L-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-BXKVDMCESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:643-01-6 "CAS Registry Number" xref: Beilstein:1721907 "Beilstein Registry Number" xref: NIST Chemistry WebBook:643-01-6 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" is_a: CHEBI:29864 [Term] id: CHEBI:16899 name: D-mannitol alt_id: CHEBI:44192 alt_id: CHEBI:21050 alt_id: CHEBI:6686 alt_id: CHEBI:12996 alt_id: CHEBI:130180 def: "The D-enantiomer of mannitol." [] synonym: "D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-Mannitol" RELATED [NIST Chemistry WebBook:] synonym: "Osmitrol" RELATED BRAND_NAME [DrugBank:] synonym: "D-mannitol" EXACT [ChEBI:] synonym: "Mannitol" RELATED [KEGG COMPOUND:] synonym: "D-Mannitol" EXACT [KEGG COMPOUND:] synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:] synonym: "mannitol" RELATED [ChEMBL:] synonym: "(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:] synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [ChEMBL:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00742 "DrugBank" xref: Beilstein:1721898 "Beilstein Registry Number" xref: CiteXplore:17979222 "PubMed citation" xref: ChemIDplus:69-65-8 "CAS Registry Number" xref: Gmelin:83161 "Gmelin Registry Number" xref: Wikipedia:Mannitol "Wikipedia" xref: KEGG DRUG:D00062 "KEGG DRUG" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: NIST Chemistry WebBook:69-65-8 "CAS Registry Number" xref: KEGG COMPOUND:69-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C00392 "KEGG COMPOUND" xref: ChEMBL:16854081 "PubMed citation" xref: ChEMBL:17420133 "PubMed citation" xref: ChEMBL:17983214 "PubMed citation" xref: ChEMBL:12646037 "PubMed citation" xref: ChEMBL:15863337 "PubMed citation" xref: ChEMBL:18207412 "PubMed citation" xref: ChEMBL:15658873 "PubMed citation" xref: ChEMBL:18220330 "PubMed citation" xref: ChEMBL:11784135 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" xref: ChEMBL:17973471 "PubMed citation" relationship: has_role CHEBI:50504 relationship: has_role CHEBI:50505 relationship: has_role CHEBI:39456 is_a: CHEBI:29864 relationship: has_role CHEBI:23366 [Term] id: CHEBI:49182 name: 1,5-anhydro-D-mannitol def: "An anhydro sugar that has formula C6H12O5." [] synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Anhydro-mannitol" RELATED [ChemIDplus:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPCAJMNYNOGXPB-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:492-93-3 "CAS Registry Number" xref: Beilstein:80735 "Beilstein Registry Number" is_a: CHEBI:22558 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:2431 name: acremoauxin A def: "An indole that has formula C16H21NO6." [] synonym: "2-(3-Indolyl)propanoylmannitol" RELATED [KEGG COMPOUND:] synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acremoauxin A" EXACT [KEGG COMPOUND:] synonym: "C16H21NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBXVDDODTFXOHM-SEWBAHNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08468 "KEGG COMPOUND" xref: KEGG COMPOUND:125537-93-1 "CAS Registry Number" is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:30911 name: glucitol alt_id: CHEBI:33796 alt_id: CHEBI:26724 alt_id: CHEBI:15093 alt_id: CHEBI:33795 alt_id: CHEBI:26726 alt_id: CHEBI:9201 synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "gulitol" RELATED [ChEBI:] synonym: "glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "sorbitol" RELATED [UniProt:] synonym: "Sorbitol" RELATED [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] xref: Beilstein:1721909 "Beilstein Registry Number" xref: Gmelin:83165 "Gmelin Registry Number" is_a: CHEBI:24583 [Term] id: CHEBI:17924 name: D-glucitol alt_id: CHEBI:13020 alt_id: CHEBI:21091 alt_id: CHEBI:4246 alt_id: CHEBI:45559 alt_id: CHEBI:12954 def: "The D-enantiomer of glucitol." [] synonym: "D-Sorbit" RELATED [NIST Chemistry WebBook:] synonym: "D-(-)-sorbitol" RELATED [ChemIDplus:] synonym: "(-)-sorbitol" RELATED [ChemIDplus:] synonym: "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "D-Glucitol" EXACT [KEGG COMPOUND:] synonym: "L-Gulitol" RELATED [KEGG COMPOUND:] synonym: "D-SORBITOL" RELATED [PDBeChem:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4656395 "Beilstein Registry Number" xref: Gmelin:83162 "Gmelin Registry Number" xref: KEGG DRUG:D00096 "KEGG DRUG" xref: CiteXplore:17979222 "PubMed citation" xref: NIST Chemistry WebBook:50-70-4 "CAS Registry Number" xref: ChEMBL:613323 "ChEMBL COMPOUND" xref: CiteXplore:17336832 "PubMed citation" xref: Beilstein:1721899 "Beilstein Registry Number" xref: Wikipedia:Sorbitol "Wikipedia" xref: CiteXplore:16901854 "PubMed citation" xref: ChemIDplus:50-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C00794 "KEGG COMPOUND" xref: KEGG COMPOUND:50-70-4 "CAS Registry Number" xref: PDBeChem:SOR "PDBeChem" is_a: CHEBI:30911 relationship: is_enantiomer_of CHEBI:28789 relationship: has_role CHEBI:50505 relationship: has_role CHEBI:50503 [Term] id: CHEBI:16070 name: 1,5-anhydro-D-glucitol alt_id: CHEBI:40816 alt_id: CHEBI:11176 alt_id: CHEBI:550 alt_id: CHEBI:18943 def: "An anhydro sugar that has formula C6H12O5." [] synonym: "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-ANHYDROSORBITOL" RELATED [PDBeChem:] synonym: "1,5-Anhydro-D-glucitol" EXACT [KEGG COMPOUND:] synonym: "1,5-Anhydroglucitol" RELATED [KEGG COMPOUND:] synonym: "1,5-Anhydro-D-sorbitol" RELATED [KEGG COMPOUND:] synonym: "1,5-anhydro-D-sorbitol" RELATED [ChEBI:] synonym: "1,5-anhydro-D-glucitol" EXACT [ChEBI:] synonym: "1,5-anhydroglucitol" RELATED [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:154-58-5 "CAS Registry Number" xref: ChEMBL:334381 "ChEMBL COMPOUND" xref: PDBeChem:ASO "PDBeChem" xref: KEGG COMPOUND:154-58-5 "CAS Registry Number" xref: KEGG COMPOUND:C07326 "KEGG COMPOUND" is_a: CHEBI:22558 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:61784 name: alpha-L-Rhap-(1->3)-D-glucitol def: "An alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-rhamnosyl residue attached at the 3-position." [] synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucitol" RELATED [IUPAC:] synonym: "3-O-(alpha-L-rhamnopyranosyl)-D-glucitol" RELATED [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->3)-D-glucitol" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->3)-D-glucitol" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7-,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUVBVDCQLOSJED-YMKBBEOCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:62489 name: alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-[alpha-L-Rhap-(1->3')]-D-glucitol def: "An alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position." [] synonym: "alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->1)]-D-glucitol" RELATED [IUPAC:] synonym: "(Gal)1 (Glc-ol)1 (GlcNAc)1 (LRha)5" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-[alpha-L-Rha-(1->3')]-D-glucitol" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->1)]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H87NO36" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H87NO36/c1-11-22(58)29(65)34(70)45(75-11)83-39(26(62)17(56)7-52)18(57)10-74-48-41(32(68)25(61)14(4)78-48)87-49-43(86-47-36(72)31(67)24(60)13(3)77-47)37(73)38(15(5)79-49)82-44-21(51-16(6)55)40(28(64)20(9-54)80-44)84-50-42(33(69)27(63)19(8-53)81-50)85-46-35(71)30(66)23(59)12(2)76-46/h11-15,17-50,52-54,56-73H,7-10H2,1-6H3,(H,51,55)/t11-,12-,13-,14-,15-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49-,50+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQAIRTOJGWVYLB-OEFHMMRASA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G12685 "KEGG GLYCAN" xref: CiteXplore:3548820 "PubMed citation" xref: CiteXplore:1401945 "PubMed citation" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:62525 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glc-ol def: "An alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol" RELATED [IUPAC:] synonym: "LNDFH II-ol" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucitol" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc-ol" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glc-ol" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucitol" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H67NO29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H67NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h9-10,12-38,40-44,46-58H,4-8H2,1-3H3,(H,39,45)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSQZVVCTPFVDCT-XCVMNONQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2908539 "PubMed citation" xref: Reaxys:6047277 "Reaxys Registry Number" xref: CiteXplore:2413844 "PubMed citation" is_a: CHEBI:28349 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:62529 name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-ol def: "A glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-ol" RELATED [ChEBI:] synonym: "C32H57NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H57NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h8,10-32,34-38,40-50H,3-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOAPPJOHHLUFID-QKPOUJQKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2908539 "PubMed citation" xref: Reaxys:77848 "Reaxys Registry Number" xref: CiteXplore:2413844 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:62660 name: beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol def: "A glycoside consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol" RELATED [ChEBI:] synonym: "C28H50N2O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50N2O21/c1-8(35)29-15-21(43)18(40)12(5-33)47-26(15)46-7-14-20(42)25(51-27-16(30-9(2)36)22(44)19(41)13(6-34)48-27)23(45)28(49-14)50-24(11(38)4-32)17(39)10(37)3-31/h10-28,31-34,37-45H,3-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVKKAOHPPMOWPZ-QBCJABOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4112563 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:62661 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol def: "A glycoside consisting of D-glucitol having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol" RELATED [ChEBI:] synonym: "C34H60N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H60N2O26/c1-9(42)35-17-24(51)20(47)13(5-39)56-31(17)55-8-16-23(50)30(27(54)34(59-16)60-28(12(45)4-38)19(46)11(44)3-37)62-32-18(36-10(2)43)29(22(49)15(7-41)57-32)61-33-26(53)25(52)21(48)14(6-40)58-33/h11-34,37-41,44-54H,3-8H2,1-2H3,(H,35,42)(H,36,43)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPZVXOVQYCDEK-UZVBJWMMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4112563 "PubMed citation" is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:28789 name: L-glucitol alt_id: CHEBI:6223 alt_id: CHEBI:21394 def: "A glucitol that has formula C6H14O6." [] synonym: "L-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "D-Gulitol" RELATED [KEGG COMPOUND:] synonym: "L-Glucitol" EXACT [KEGG COMPOUND:] synonym: "L-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "D-gulitol" RELATED [ChEBI:] synonym: "L-sorbitol" RELATED [ChEBI:] synonym: "L-glucitol" EXACT [ChEBI:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721906 "Beilstein Registry Number" xref: Gmelin:648560 "Gmelin Registry Number" xref: KEGG COMPOUND:C01722 "KEGG COMPOUND" xref: KEGG COMPOUND:6706-59-8 "CAS Registry Number" xref: ChemIDplus:6706-59-8 "CAS Registry Number" is_a: CHEBI:30911 relationship: is_enantiomer_of CHEBI:17924 [Term] id: CHEBI:53547 name: 2-deoxyhexitol def: "A hexitol compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxyhexitols" RELATED [ChEBI:] is_a: CHEBI:24583 [Term] id: CHEBI:27527 name: melibiitol alt_id: CHEBI:6732 alt_id: CHEBI:25181 def: "An alditol that has formula C12H24O11." [] synonym: "6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "Melibiitol" EXACT [KEGG COMPOUND:] synonym: "C12H24O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYZZIILDSAJNLZ-QZNPSGCDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05399 "KEGG COMPOUND" is_a: CHEBI:17522 [Term] id: CHEBI:25899 name: pentitol synonym: "pentitol" EXACT [ChEBI:] synonym: "pentitols" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:17151 name: xylitol alt_id: CHEBI:46522 alt_id: CHEBI:27339 alt_id: CHEBI:15328 alt_id: CHEBI:253147 alt_id: CHEBI:10078 alt_id: CHEBI:60939 def: "A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group." [] synonym: "xylite" RELATED [NIST Chemistry WebBook:] synonym: "L-xylitol" RELATED [ChEBI:] synonym: "Xylit" RELATED [ChEBI:] synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-XYLITOL" RELATED [PDBeChem:] synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" RELATED [ChEMBL:] synonym: "Xylitol" EXACT [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-SCDXWVJYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-99-0 "CAS Registry Number" xref: NIST Chemistry WebBook:87-99-0 "CAS Registry Number" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:82893 "Gmelin Registry Number" xref: ChemIDplus:1720523 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: PDBeChem:XYL "PDBeChem" xref: ChEMBL:12061879 "PubMed citation" xref: KEGG COMPOUND:87-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C00379 "KEGG COMPOUND" is_a: CHEBI:25899 [Term] id: CHEBI:22605 name: arabinitol synonym: "arabitol" RELATED [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:25899 [Term] id: CHEBI:18333 name: D-arabinitol alt_id: CHEBI:20916 alt_id: CHEBI:12912 alt_id: CHEBI:4105 def: "An arabinitol that has formula C5H12O5." [] synonym: "D-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinol" RELATED [KEGG COMPOUND:] synonym: "D-Arabitol" RELATED [KEGG COMPOUND:] synonym: "D-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "D-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)C([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01904 "KEGG COMPOUND" xref: KEGG COMPOUND:488-82-4 "CAS Registry Number" is_a: CHEBI:22605 [Term] id: CHEBI:18403 name: L-arabinitol alt_id: CHEBI:6184 alt_id: CHEBI:21234 alt_id: CHEBI:13073 def: "An arabinitol that has formula C5H12O5." [] synonym: "L-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "L-Arabitol" RELATED [KEGG COMPOUND:] synonym: "L-Arabinol" RELATED [KEGG COMPOUND:] synonym: "L-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "L-arabinitol" EXACT [ChEBI:] synonym: "L-arabinol" RELATED [ChEBI:] synonym: "L-arabitol" RELATED [ChEBI:] synonym: "L-lyxitol" RELATED [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17979222 "PubMed citation" xref: KEGG COMPOUND:7643-75-6 "CAS Registry Number" xref: KEGG COMPOUND:C00532 "KEGG COMPOUND" is_a: CHEBI:22605 [Term] id: CHEBI:48505 name: ribitol is_a: CHEBI:25899 [Term] id: CHEBI:15963 name: D-ribitol alt_id: CHEBI:27854 alt_id: CHEBI:8841 alt_id: CHEBI:26552 alt_id: CHEBI:21074 alt_id: CHEBI:57591 alt_id: CHEBI:15043 alt_id: CHEBI:4230 def: "A ribitol compound having meso-configuration." [] synonym: "D-ribitol" EXACT [UniProt:] synonym: "meso-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Adonitol" RELATED [KEGG COMPOUND:] synonym: "Ribitol" RELATED [KEGG COMPOUND:] synonym: "D-Adonitol" RELATED [KEGG COMPOUND:] synonym: "D-Ribitol" EXACT [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82894 "Gmelin Registry Number" xref: CiteXplore:17979222 "PubMed citation" xref: ChemIDplus:1720524 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: ChemIDplus:488-81-3 "CAS Registry Number" xref: NIST Chemistry WebBook:488-81-3 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:C00474 "KEGG COMPOUND" xref: KEGG COMPOUND:488-81-3 "CAS Registry Number" is_a: CHEBI:48505 [Term] id: CHEBI:15934 name: 5-amino-6-(D-ribitylamino)uracil alt_id: CHEBI:52403 alt_id: CHEBI:11929 alt_id: CHEBI:1761 alt_id: CHEBI:20283 alt_id: CHEBI:57573 def: "D-Ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil." [] synonym: "6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:] synonym: "5-amino-6-(D-ribitylamino)uracil" EXACT [UniProt:] synonym: "6-(1-D-Ribitylamino)-5-aminouracil" RELATED [KEGG COMPOUND:] synonym: "5-arpd" RELATED [ChemIDplus:] synonym: "5-Amino-6-ribitylaminouracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(1-D-ribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2,6-dioxo-4-ribitylaminopyrimidine" RELATED [ChemIDplus:] synonym: "5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione" RELATED [ChemIDplus:] synonym: "C9H16N4O6" RELATED FORMULA [ChEBI:] synonym: "C9H16N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKQZIXVJVUPORE-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9211334 "PubMed citation" xref: CiteXplore:15723519 "PubMed citation" xref: ChemIDplus:17014-74-3 "CAS Registry Number" xref: Beilstein:33063 "Beilstein Registry Number" xref: CiteXplore:11237620 "PubMed citation" xref: KEGG COMPOUND:C04732 "KEGG COMPOUND" is_a: CHEBI:38340 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22532 [Term] id: CHEBI:17601 name: 6,7-dimethyl-8-(1-D-ribityl)lumazine alt_id: CHEBI:12185 alt_id: CHEBI:20682 alt_id: CHEBI:2154 def: "A pteridine that has formula C13H18N4O6." [] synonym: "6,7-dimethyl-8-(D-ribityl)lumazine" RELATED [ChEBI:] synonym: "DMDRL" RELATED [ChemIDplus:] synonym: "6,7-Dimethyl-8-ribityllumazine" RELATED [ChEBI:] synonym: "1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dimethyl-8-(1'-D-ribityl)lumazine" RELATED [ChemIDplus:] synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" EXACT [ChEBI:] synonym: "6,7-Dimethyl-8-(1-D-ribityl)lumazine" EXACT [KEGG COMPOUND:] synonym: "C13H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDXRJZUAJBNFL-XKSSXDPKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5118-16-1 "CAS Registry Number" xref: Beilstein:47879 "Beilstein Registry Number" xref: KEGG COMPOUND:C04332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16489 relationship: has_functional_parent CHEBI:15963 relationship: is_conjugate_acid_of CHEBI:58201 is_a: CHEBI:26373 [Term] id: CHEBI:43549 name: 1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:48507 [Term] id: CHEBI:43691 name: 1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribito is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:48503 [Term] id: CHEBI:61086 name: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol def: "A glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position." [] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:] synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H42O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNJUZYVYFPZ-YQWLQOSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:24400 [Term] id: CHEBI:61097 name: alpha-L-Rhap-(1->4)-D-ribitol def: "An alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position." [] synonym: "4-O-(alpha-L-Rhap)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:] synonym: "4-O-(alpha-L-rhamnopyranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:] synonym: "4-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "C11H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O9/c1-4-7(15)9(17)10(18)11(19-4)20-6(3-13)8(16)5(14)2-12/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXCPUQXHLJXLQ-WFSGIGAVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:27848 [Term] id: CHEBI:61100 name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol def: "A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol." [] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:] synonym: "C17H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32O14/c1-5-9(22)15(31-16-13(26)12(25)11(24)8(4-20)30-16)14(27)17(28-5)29-7(3-19)10(23)6(21)2-18/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13+,14+,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNJHZUWZWZAAHY-UXAVWGNNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:24400 [Term] id: CHEBI:61091 name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol def: "A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol." [] synonym: "alpha-D-glucosyl-(1->3)-6-deoxy-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-rhamopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:] synonym: "C17H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32O14/c1-5-9(23)15(31-16-12(26)11(25)10(24)8(4-20)29-16)13(27)17(28-5)30-14(6(21)2-18)7(22)3-19/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLMOQXJYWSDMT-RSPFPQOASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:24400 [Term] id: CHEBI:61094 name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol def: "A glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties." [] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "C23H42O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNJUZYVYFPZ-GVNQVVGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:24400 [Term] id: CHEBI:61101 name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol def: "A glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol." [] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:] synonym: "C23H42O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H42O19/c1-6-11(29)19(17(35)22(37-6)38-8(3-25)12(30)7(28)2-24)41-23-18(36)20(14(32)10(5-27)40-23)42-21-16(34)15(33)13(31)9(4-26)39-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRYSZFIZZGTHGY-XSDHNAQOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:24400 [Term] id: CHEBI:61090 name: alpha-L-Rhap-(1->3)-D-ribitol def: "A alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position." [] synonym: "alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:] synonym: "3-O-(alpha-L-rhamnopyranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:] synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "C11H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O9/c1-4-7(16)8(17)9(18)11(19-4)20-10(5(14)2-12)6(15)3-13/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZSIIUVVXLZKJB-BSPBUIKGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" xref: CiteXplore:18439990 "PubMed citation" relationship: has_functional_parent CHEBI:15963 relationship: has_role CHEBI:59174 is_a: CHEBI:27848 [Term] id: CHEBI:15734 name: primary alcohol alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:57489 alt_id: CHEBI:8406 alt_id: CHEBI:13676 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] synonym: "a primary alcohol" RELATED [UniProt:] synonym: "primary alcohols" RELATED [ChEBI:] synonym: "Primary alcohol" EXACT [KEGG COMPOUND:] synonym: "1-Alcohol" RELATED [KEGG COMPOUND:] synonym: "CH3OR" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00226 "KEGG COMPOUND" is_a: CHEBI:30879 [Term] id: CHEBI:17177 name: cinnamyl alcohol alt_id: CHEBI:13996 alt_id: CHEBI:23254 alt_id: CHEBI:3714 alt_id: CHEBI:23255 def: "A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified)." [] synonym: "Zimtalcohol" RELATED [ChemIDplus:] synonym: "3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamyl alcohol" EXACT [UniProt:] synonym: "3-phenyl-2-propen-1-ol" RELATED [ChEBI:] synonym: "3-Phenyl-2-propen-1-ol" RELATED [KEGG COMPOUND:] synonym: "Styrylcarbinol" RELATED [KEGG COMPOUND:] synonym: "Cinnamyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104-54-1 "CAS Registry Number" xref: ChemIDplus:1903999 "Beilstein Registry Number" xref: Gmelin:27238 "Gmelin Registry Number" xref: NIST Chemistry WebBook:104-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C02394 "KEGG COMPOUND" xref: KEGG COMPOUND:104-54-1 "CAS Registry Number" is_a: CHEBI:15734 [Term] id: CHEBI:33227 name: (E)-cinnamyl alcohol def: "The E (trans) stereoisomer of cinnamyl alcohol." [] synonym: "(E)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "(2E)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-QPJJXVBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:741973 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4407-36-7 "CAS Registry Number" xref: ChemIDplus:4407-36-7 "CAS Registry Number" xref: CiteXplore:20431333 "PubMed citation" xref: Reaxys:741973 "Reaxys Registry Number" xref: CiteXplore:20940038 "PubMed citation" xref: ChEMBL:295968 "ChEMBL COMPOUND" xref: Gmelin:261108 "Gmelin Registry Number" is_a: CHEBI:17177 [Term] id: CHEBI:17745 name: coniferol alt_id: CHEBI:23371 alt_id: CHEBI:14016 alt_id: CHEBI:14017 alt_id: CHEBI:3858 def: "A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring." [] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" RELATED [ChEBI:] synonym: "4-(3-Hydroxy-1-propenyl)-2-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "Coniferol" EXACT [KEGG COMPOUND:] synonym: "Coniferyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C10H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: CiteXplore:11430982 "PubMed citation" xref: CiteXplore:6660881 "PubMed citation" xref: Beilstein:2048963 "Beilstein Registry Number" xref: CiteXplore:20336005 "PubMed citation" xref: Wikipedia:Coniferyl_alcohol "Wikipedia" xref: ChEMBL:583008 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:458-35-5 "CAS Registry Number" xref: Reaxys:2048963 "Reaxys Registry Number" xref: ChemIDplus:458-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C00590 "KEGG COMPOUND" xref: KEGG COMPOUND:458-35-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:33227 is_a: CHEBI:33853 is_a: CHEBI:26004 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:64477 relationship: has_role CHEBI:27311 [Term] id: CHEBI:16220 name: coniferin alt_id: CHEBI:3857 alt_id: CHEBI:14015 alt_id: CHEBI:23370 def: "A cinnamyl alcohol beta-D-glucoside that has formula C16H22O8." [] synonym: "Coniferyl alcohol beta-D-glucoside" RELATED [ChemIDplus:] synonym: "4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Coniferin" EXACT [KEGG COMPOUND:] synonym: "C16H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLMUHDGSQZDOW-FAOXUISGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:604430 "ChEMBL COMPOUND" xref: ChemIDplus:531-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00761 "KEGG COMPOUND" xref: KEGG COMPOUND:531-29-3 "CAS Registry Number" is_a: CHEBI:20346 relationship: has_functional_parent CHEBI:17745 [Term] id: CHEBI:64292 name: coniferyl ester def: "Any carboxylic ester resulting from the formal condensation of the allylic hydroxy group of coniferol with a carboxylic acid." [] synonym: "coniferyl ester" EXACT [UniProt:] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl ester" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11O4R" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\COC([*])=O)ccc1O" RELATED SMILES [ChEBI:] xref: MetaCyc:Coniferyl-Esters "MetaCyc" is_a: CHEBI:33308 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:17745 [Term] id: CHEBI:64475 name: guaiacyl lignin def: "Lignin composed principally of coniferol (guaiacyl) units." [] synonym: "G-lignin" RELATED [SUBMITTER:] is_a: CHEBI:6457 relationship: has_functional_parent CHEBI:17745 [Term] id: CHEBI:64555 name: trans-p-coumaryl alcohol def: "4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols." [] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "OC\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=PTNLHDGQWUGONS-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Paracoumaryl_alcohol "Wikipedia" xref: ChEMBL:278705 "ChEMBL COMPOUND" xref: Reaxys:2961090 "Reaxys Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:33227 is_a: CHEBI:33853 relationship: has_role CHEBI:64477 is_a: CHEBI:28386 [Term] id: CHEBI:64474 name: p-hydroxyphenyl lignin def: "Lignin composed principally of trans-p-coumaryl alcohol units." [] synonym: "H-lignin" RELATED [ChEBI:] is_a: CHEBI:6457 relationship: has_functional_parent CHEBI:64555 [Term] id: CHEBI:33226 name: (Z)-cinnamyl alcohol def: "A cinnamyl alcohol that has formula C9H10O." [] synonym: "(2Z)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "Z-cinnamyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "OC\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-DAXSKMNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2204383 "Beilstein Registry Number" xref: ChEMBL:295530 "ChEMBL COMPOUND" xref: ChemIDplus:4510-34-3 "CAS Registry Number" xref: NIST Chemistry WebBook:4510-34-3 "CAS Registry Number" xref: Gmelin:1318534 "Gmelin Registry Number" is_a: CHEBI:17177 [Term] id: CHEBI:28386 name: 4-hydroxycinnamyl alcohol alt_id: CHEBI:20351 alt_id: CHEBI:1815 def: "A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring." [] synonym: "4-(3-hydroxyprop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaryl alcohol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxycinnamyl alcohol" EXACT [KEGG COMPOUND:] synonym: "p-Coumaryl alcohol" RELATED [KEGG COMPOUND:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTNLHDGQWUGONS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3690-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C02646 "KEGG COMPOUND" xref: KEGG COMPOUND:3690-05-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:17177 is_a: CHEBI:15734 [Term] id: CHEBI:27588 name: 4-hydroxycinnamyl alcohol 4-beta-D-glucoside alt_id: CHEBI:20406 alt_id: CHEBI:1862 def: "A cinnamyl alcohol beta-D-glucoside that has formula C15H20O7." [] synonym: "4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxycinnamyl alcohol 4-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H20O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRVXJSNSTGEXDX-UXXRCYHCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05855 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28386 is_a: CHEBI:20346 [Term] id: CHEBI:28813 name: sinapyl alcohol alt_id: CHEBI:9158 alt_id: CHEBI:26683 def: "A primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5." [] synonym: "4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapic alcohol" RELATED [ChemIDplus:] synonym: "Sinapoyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Sinapyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C11H14O4" RELATED FORMULA [ChEBI:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CCO)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LZFOPEXOUVTGJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:537-33-7 "CAS Registry Number" xref: Beilstein:3084125 "Beilstein Registry Number" xref: KEGG COMPOUND:C02325 "KEGG COMPOUND" xref: KEGG COMPOUND:537-33-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17177 is_a: CHEBI:15734 [Term] id: CHEBI:9380 name: syringin def: "An aryl beta-D-glucoside that has formula C17H24O9." [] synonym: "Eleutheroside B" RELATED [ChemIDplus:] synonym: "Lilacin" RELATED [ChemIDplus:] synonym: "Syrigin" RELATED [ChemIDplus:] synonym: "beta-Terpineol" RELATED [ChemIDplus:] synonym: "Syringin" EXACT [KEGG COMPOUND:] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "MAGNOLENIN A" RELATED [ChemIDplus:] synonym: "Methoxyconiferine" RELATED [ChemIDplus:] synonym: "Syringoside" RELATED [ChemIDplus:] synonym: "Syringenin" RELATED [ChemIDplus:] synonym: "Ligustrin" RELATED [ChemIDplus:] synonym: "C17H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJVXKWHHAMZTBY-GCPOEHJPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:118-34-3 "CAS Registry Number" xref: KEGG COMPOUND:118-34-3 "CAS Registry Number" xref: ChEMBL:520351 "ChEMBL COMPOUND" xref: Beilstein:97166 "Beilstein Registry Number" xref: KEGG COMPOUND:C01533 "KEGG COMPOUND" is_a: CHEBI:28749 relationship: has_functional_parent CHEBI:28813 [Term] id: CHEBI:64557 name: trans-sinapyl alcohol def: "Sinapyl alcohol in which the configuration of the propenyl double bond is E. It is one of the main monolignols." [] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=LZFOPEXOUVTGJS-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3084126 "Reaxys Registry Number" xref: CiteXplore:IND43654461 "Agricola citation" xref: CiteXplore:12659499 "PubMed citation" xref: ChEMBL:1261884 "ChEMBL COMPOUND" is_a: CHEBI:28813 relationship: has_role CHEBI:64477 [Term] id: CHEBI:64476 name: syringal lignin def: "Lignin composed principally of trans-sinapyl alcohol (syringyl) units." [] synonym: "syringyl lignin" RELATED [ChEBI:] synonym: "S-lignin" RELATED [SUBMITTER:] is_a: CHEBI:6457 relationship: has_functional_parent CHEBI:64557 [Term] id: CHEBI:28182 name: imidazole-4-methanol alt_id: CHEBI:5876 alt_id: CHEBI:24778 def: "An imidazole that has formula C4H6N2O." [] synonym: "1H-imidazol-4-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-methanol" RELATED [ChemIDplus:] synonym: "4-(Hydroxymethyl)imidazole" RELATED [ChemIDplus:] synonym: "Imidazole-4-methanol" EXACT [KEGG COMPOUND:] synonym: "C4H6N2O" RELATED FORMULA [ChEBI:] synonym: "OCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QDYTUZCWBJRHKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:822-55-9 "CAS Registry Number" xref: ChEMBL:921681 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05562 "KEGG COMPOUND" is_a: CHEBI:15734 is_a: CHEBI:24780 [Term] id: CHEBI:38467 name: indolyl alcohol synonym: "indolyl alcohols" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:15734 [Term] id: CHEBI:17890 name: tryptophol alt_id: CHEBI:5910 alt_id: CHEBI:14451 alt_id: CHEBI:24811 def: "An indolyl alcohol that has formula C10H11NO." [] synonym: "2-(indol-3-yl)ethanol" RELATED [ChEBI:] synonym: "2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indolyl-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "3-(2-hydroxyethyl)indole" RELATED [ChemIDplus:] synonym: "1H-indole-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "Tryptophol" EXACT [KEGG COMPOUND:] synonym: "Indole-3-ethanol" RELATED [KEGG COMPOUND:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142970 "Gmelin Registry Number" xref: ChemIDplus:526-55-6 "CAS Registry Number" xref: Beilstein:125553 "Beilstein Registry Number" xref: ChEMBL:481689 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:526-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00955 "KEGG COMPOUND" xref: KEGG COMPOUND:526-55-6 "CAS Registry Number" is_a: CHEBI:38467 [Term] id: CHEBI:24814 name: indole-3-methanol def: "An indolyl alcohol that has formula C9H9NO." [] synonym: "3-indolylcarbinol" RELATED [ChemIDplus:] synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxymethylindole" RELATED [ChemIDplus:] synonym: "indole-3-carbinol" RELATED [ChemIDplus:] synonym: "indole-3-methanol" EXACT [ChemIDplus:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "OCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1603301 "Gmelin Registry Number" xref: ChemIDplus:700-06-1 "CAS Registry Number" xref: ChEMBL:353232 "ChEMBL COMPOUND" xref: Beilstein:121323 "Beilstein Registry Number" is_a: CHEBI:38467 [Term] id: CHEBI:30966 name: glycidol alt_id: CHEBI:18722 alt_id: CHEBI:5459 def: "An epoxide that has formula C3H6O2." [] synonym: "2,3-epoxy-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "oxiranemethanol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "(RS)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypropylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "Glycidol" EXACT [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:556-52-5 "CAS Registry Number" xref: Beilstein:79784 "Beilstein Registry Number" xref: ChEMBL:1054034 "ChEMBL COMPOUND" xref: Beilstein:383562 "Beilstein Registry Number" xref: Gmelin:49490 "Gmelin Registry Number" xref: ChemIDplus:556-52-5 "CAS Registry Number" xref: ChEBI:c0079 "UM-BBD compID" xref: KEGG COMPOUND:556-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C10920 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38685 is_a: CHEBI:32955 is_a: CHEBI:15734 [Term] id: CHEBI:18664 name: (R)-glycidol def: "A glycidol that has formula C3H6O2." [] synonym: "(+)-glycidol" RELATED [ChemIDplus:] synonym: "(R)-glycidol" EXACT [ChemIDplus:] synonym: "(R)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(R)-(+)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-oxiranemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(+)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57044-25-4 "CAS Registry Number" xref: Beilstein:4290626 "Beilstein Registry Number" xref: ChemIDplus:57044-25-4 "CAS Registry Number" xref: UM-BBD:c0082 "UM-BBD compID" xref: Beilstein:79782 "Beilstein Registry Number" is_a: CHEBI:30966 relationship: is_enantiomer_of CHEBI:38690 relationship: has_functional_parent CHEBI:28985 [Term] id: CHEBI:38690 name: (S)-glycidol def: "A glycidol that has formula C3H6O2." [] synonym: "(S)-(-)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-oxiranemethanol" RELATED [ChemIDplus:] synonym: "(S)-(-)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "(S)-glycidol" EXACT [ChemIDplus:] synonym: "(2S)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60456-23-7 "CAS Registry Number" xref: Beilstein:79783 "Beilstein Registry Number" xref: Beilstein:4290627 "Beilstein Registry Number" xref: NIST Chemistry WebBook:60456-23-7 "CAS Registry Number" is_a: CHEBI:30966 relationship: is_enantiomer_of CHEBI:18664 relationship: has_functional_parent CHEBI:28982 [Term] id: CHEBI:5121 name: flupenthixol def: "A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." [] synonym: "2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "flupentixolum" RELATED [WHO MedNet:] synonym: "4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "flupentixol" RELATED INN [ChemIDplus:] synonym: "flupentixol" RELATED INN [WHO MedNet:] synonym: "2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "C23H27F3N2OS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTTVNHWDONBIKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3282930 "Patent" xref: ChemIDplus:2709-56-0 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Patent:GB925538 "Patent" xref: DrugBank:DB00875 "DrugBank" xref: Patent:US3681346 "Patent" xref: KEGG DRUG:D01044 "KEGG DRUG" is_a: CHEBI:46845 is_a: CHEBI:50930 is_a: CHEBI:24062 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35469 is_a: CHEBI:15734 [Term] id: CHEBI:32023 name: plaunotol def: "A diterpenoid that has formula C20H34O2." [] synonym: "Kelnac" RELATED [KEGG DRUG:] synonym: "(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Plaunotolum" RELATED [ChemIDplus:] synonym: "(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol" RELATED [ChemIDplus:] synonym: "C20H34O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(CO)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=SUWYPNNPLSRNPS-UNTSEYQFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01803 "KEGG DRUG" xref: ChemIDplus:64218-02-6 "CAS Registry Number" xref: Beilstein:2217548 "Beilstein Registry Number" xref: Patent:US4059641 "Patent" xref: ChEMBL:137657 "ChEMBL COMPOUND" xref: KEGG DRUG:64218-02-6 "CAS Registry Number" is_a: CHEBI:15734 is_a: CHEBI:23849 relationship: has_role CHEBI:33282 [Term] id: CHEBI:53533 name: (E,E)-2-methyl-6-oxohepta-2,4-dienol def: "The 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one." [] synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=CZHVRQOHHDVSOA-HJIKTHEYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51721 is_a: CHEBI:51867 is_a: CHEBI:15734 [Term] id: CHEBI:207496 name: furfuryl alcohol def: "Furan bearing a hydroxymethyl substituent at the 2-position." [] synonym: "2-hydroxymethylfurane" RELATED [NIST Chemistry WebBook:] synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-furylcarbinol" RELATED [ChemIDplus:] synonym: "2-Furfuryl alcohol" RELATED [ChemIDplus:] synonym: "2-Furylmethanol" RELATED [ChemIDplus:] synonym: "2-Hydroxymethylfuran" RELATED [ChemIDplus:] synonym: "(2-furyl)methanol" RELATED [ChemIDplus:] synonym: "Furan-2-yl-methanol" RELATED [ChEMBL:] synonym: "2-Furancarbinol" RELATED [ChemIDplus:] synonym: "Furfuranol" RELATED [ChemIDplus:] synonym: "2-Furanmethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-Furanylmethanol" RELATED [ChemIDplus:] synonym: "Furfural alcohol" RELATED [ChemIDplus:] synonym: "Furylcarbinol" RELATED [ChemIDplus:] synonym: "2-Furylcarbinol" RELATED [ChemIDplus:] synonym: "5-Hydroxymethylfuran" RELATED [ChemIDplus:] synonym: "2-Furane-methanol" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "OCc1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:98-00-0 "CAS Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: ChEMBL:15081000 "PubMed citation" xref: Beilstein:106291 "Beilstein Registry Number" xref: ChemIDplus:98-00-0 "CAS Registry Number" is_a: CHEBI:15734 is_a: CHEBI:24129 [Term] id: CHEBI:55311 name: furfuryl group def: "The substituent group formed from furfuryl alcohol." [] synonym: "furan-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-furanemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C5H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:207496 [Term] id: CHEBI:59115 name: clopenthixol def: "A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." [] synonym: "Chlorpenthixol" RELATED [ChemIDplus:] synonym: "4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "clopenthixolum" RELATED INN [ChemIDplus:] synonym: "2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "clopentixol" RELATED INN [ChemIDplus:] synonym: "C22H25ClN2OS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPIAZLQTJBIFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:899403 "Beilstein Registry Number" xref: Patent:BE585338 "Patent" xref: KEGG DRUG:D02613 "KEGG DRUG" xref: KEGG DRUG:982-24-1 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:982-24-1 "CAS Registry Number" xref: Patent:US3116291 "Patent" is_a: CHEBI:46845 is_a: CHEBI:15734 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 is_a: CHEBI:50930 [Term] id: CHEBI:51364 name: zuclopenthixol def: "The (Z)-isomer of clopenthixol." [] synonym: "(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "zuclopenthixol" RELATED INN [ChemIDplus:] synonym: "zuclopenthixolum" RELATED INN [WHO MedNet:] synonym: "zuclopenthixol" RELATED INN [WHO MedNet:] synonym: "zuclopentixol" RELATED INN [WHO MedNet:] synonym: "2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25ClN2OS" RELATED FORMULA [KEGG DRUG:] synonym: "OCCN1CCN(CC\\C=C2\\c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPIAZLQTJBIFN-DVZOWYKESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8447014 "Beilstein Registry Number" xref: KEGG DRUG:D03556 "KEGG DRUG" xref: ChEMBL:180351 "ChEMBL COMPOUND" xref: ChemIDplus:53772-83-1 "CAS Registry Number" xref: DrugBank:DB01624 "DrugBank" relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37955 is_a: CHEBI:59115 [Term] id: CHEBI:473990 name: entecavir (anhydrous) def: "Guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B." [] synonym: "entecavir" RELATED INN [ChemIDplus:] synonym: "2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDGZDCVAUDNJFG-FXQIFTODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00442 "DrugBank" xref: ChemIDplus:142217-69-4 "CAS Registry Number" xref: KEGG DRUG:D07896 "KEGG DRUG" xref: Beilstein:7692760 "Beilstein Registry Number" is_a: CHEBI:20702 is_a: CHEBI:25810 is_a: CHEBI:15734 is_a: CHEBI:35681 relationship: has_role CHEBI:59897 relationship: has_role CHEBI:36044 [Term] id: CHEBI:61148 name: drimenol def: "A sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group." [] synonym: "drim-7-en-11-ol" RELATED [ChemIDplus:] synonym: "(5S,9S,10S)-(-)-drim-7-en-11-ol" RELATED [ChEBI:] synonym: "(-)-drimenol" RELATED [ChemIDplus:] synonym: "(1S-(1alpha,4abeta,8aalpha))-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenemethanol" RELATED [ChemIDplus:] synonym: "(1S,2S,6S)-1,3,7,7-tetramethylbicyclo[4.4.0]dec-3-ene-2-methanol" RELATED [ChEBI:] synonym: "[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-drim-7-en-11-ol" RELATED [ChemIDplus:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMWSKUKBAWWOJL-KCQAQPDRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:468-68-8 "CAS Registry Number" xref: Reaxys:2556957 "Reaxys Registry Number" xref: NIST Chemistry WebBook:468-68-8 "CAS Registry Number" is_a: CHEBI:26658 is_a: CHEBI:25477 is_a: CHEBI:15734 [Term] id: CHEBI:38816 name: N-(hydroxymethyl)phthalimide def: "A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent." [] synonym: "phthalimidomethyl alcohol" RELATED [ChEBI:] synonym: "N-Hydroxymethylphthalimide" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalimidomethanol" RELATED [NIST Chemistry WebBook:] synonym: "Phthalimidomethyl alcohol" RELATED [ChemIDplus:] synonym: "C9H7NO3" RELATED FORMULA [ChEBI:] synonym: "OCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNSGOOCAMMSKGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:140946 "Beilstein Registry Number" xref: ChemIDplus:118-29-6 "CAS Registry Number" xref: NIST Chemistry WebBook:118-29-6 "CAS Registry Number" xref: CiteXplore:18272363 "PubMed citation" xref: Reaxys:140946 "Reaxys Registry Number" xref: CiteXplore:6644601 "PubMed citation" xref: CiteXplore:19073064 "PubMed citation" xref: CiteXplore:13129307 "PubMed citation" xref: CiteXplore:11376613 "PubMed citation" relationship: has_functional_parent CHEBI:38817 is_a: CHEBI:15734 [Term] id: CHEBI:2340 name: docebenone def: "A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group." [] synonym: "docebenone" RELATED INN [ChEBI:] synonym: "2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "AA861" RELATED [KEGG COMPOUND:] synonym: "2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "AA-861" RELATED [ChEBI:] synonym: "docebenonum" RELATED INN [ChEBI:] synonym: "docebenona" RELATED INN [ChEBI:] synonym: "2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone" RELATED [IUPAC:] synonym: "6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "C21H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDEABJKSGGRCQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:80809-81-0 "CAS Registry Number" xref: CiteXplore:2447953 "PubMed citation" xref: Reaxys:4262656 "Reaxys Registry Number" xref: ChEMBL:212701 "ChEMBL COMPOUND" xref: KEGG DRUG:D03882 "KEGG DRUG" xref: CiteXplore:16903934 "PubMed citation" xref: CiteXplore:17645780 "PubMed citation" xref: KEGG COMPOUND:C01349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:22729 is_a: CHEBI:15734 relationship: has_role CHEBI:64964 [Term] id: CHEBI:16964 name: 5-hydroxymethyluracil alt_id: CHEBI:43267 alt_id: CHEBI:2079 alt_id: CHEBI:12139 alt_id: CHEBI:20591 def: "A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position." [] synonym: "5-HYDROXYMETHYL URACIL" RELATED [PDBeChem:] synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(hydroxymethyl)uracil" RELATED [ChemIDplus:] synonym: "5-Hydroxymethyluracil" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:125482 "Reaxys Registry Number" xref: CiteXplore:1807452 "PubMed citation" xref: CiteXplore:15649624 "PubMed citation" xref: CiteXplore:9671541 "PubMed citation" xref: CiteXplore:11275423 "PubMed citation" xref: CiteXplore:3904829 "PubMed citation" xref: Beilstein:125482 "Beilstein Registry Number" xref: CiteXplore:9639392 "PubMed citation" xref: ChemIDplus:4433-40-3 "CAS Registry Number" xref: PDBeChem:HMU "PDBeChem" xref: KEGG COMPOUND:4433-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C03088 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:15734 [Term] id: CHEBI:46026 name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine def: "A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively." [] synonym: "1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "north-methanocarbathymidine" RELATED [ChEBI:] synonym: "1-[(1'S,2'S,4'S,5'R)-4'-hydroxy-5'-(hydroxymethyl)bicyclo[3.1.0]hexan-2'-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:] synonym: "C12H16N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWRLNPOENZFHP-ARHDFHRDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6811572 "Reaxys Registry Number" xref: CiteXplore:20625519 "PubMed citation" xref: ChEMBL:345040 "ChEMBL COMPOUND" xref: CiteXplore:16304159 "PubMed citation" xref: PDBeChem:TMC "PDBeChem" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:36785 is_a: CHEBI:15734 is_a: CHEBI:35681 is_a: CHEBI:36991 is_a: CHEBI:38337 [Term] id: CHEBI:45586 name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine def: "A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively." [] synonym: "(1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexane" RELATED [ChEBI:] synonym: "1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "south-methanocarbathymidine" RELATED [ChEBI:] synonym: "C12H16N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRMLXZVSFIBRRJ-PEFMBERDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SCT "PDBeChem" xref: Reaxys:6930384 "Reaxys Registry Number" xref: CiteXplore:15163659 "PubMed citation" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 is_a: CHEBI:36785 is_a: CHEBI:36991 is_a: CHEBI:15734 is_a: CHEBI:35681 [Term] id: CHEBI:45366 name: 6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl\}thymine def: "A pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group." [] synonym: "6-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:] synonym: "C12H16N4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBBKHMIEEMSXSM-JVXZTZIISA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RCA "PDBeChem" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 is_a: CHEBI:15734 [Term] id: CHEBI:43299 name: 6-(3-hydroxypropyl)thymine def: "A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group." [] synonym: "6-HYDROXYPROPYLTHYMINE" RELATED [PDBeChem:] synonym: "6-(3-hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCCO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIEJBPVNLZZLGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:HPT "PDBeChem" xref: Reaxys:6803473 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 is_a: CHEBI:15734 [Term] id: CHEBI:43060 name: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine def: "A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively." [] synonym: "HEPT" RELATED [ChEBI:] synonym: "1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE" RELATED [PDBeChem:] synonym: "1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(2-hydroxyethoxy)methyl]-6-phenylthiothymine" RELATED [ChEBI:] synonym: "6-Hept" RELATED [ChemIDplus:] synonym: "HMPTT" RELATED [ChemIDplus:] synonym: "1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine" RELATED [ChEBI:] synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=HDMHBHNRWDNNCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123027-56-5 "CAS Registry Number" xref: CiteXplore:17191775 "PubMed citation" xref: PDBeChem:HEF "PDBeChem" xref: Reaxys:4271052 "Reaxys Registry Number" xref: CiteXplore:1683214 "PubMed citation" xref: ChEMBL:141655 "ChEMBL COMPOUND" xref: CiteXplore:1992136 "PubMed citation" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 is_a: CHEBI:35683 is_a: CHEBI:15734 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:62891 name: crotyl alcohol def: "A primary alcohol in which the hydroxy function is bonded to a CH3CH=CHCH2- (crotyl) group." [] synonym: "but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butenyl alcohol" RELATED [ChemIDplus:] synonym: "2-Butenol" RELATED [ChemIDplus:] synonym: "Propenylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "Crotonyl alcohol" RELATED [ChemIDplus:] synonym: "3-Methylallyl alcohol" RELATED [ChemIDplus:] synonym: "2-Butene-1-ol" RELATED [ChemIDplus:] synonym: "C4H8O" RELATED FORMULA [ChEBI:] synonym: "CC=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCASXYBKJHWFMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6117-91-5 "CAS Registry Number" xref: Reaxys:1719374 "Reaxys Registry Number" xref: ChemIDplus:6117-91-5 "CAS Registry Number" xref: ChemIDplus:1719374 "Beilstein Registry Number" is_a: CHEBI:15734 [Term] id: CHEBI:62898 name: isopentenyl alcohol def: "A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms." [] synonym: "Methallylcarbinol" RELATED [ChemIDplus:] synonym: "2-Methyl-1-buten-4-ol" RELATED [ChemIDplus:] synonym: "Isoprenol" RELATED [ChemIDplus:] synonym: "3-methyl-3-butenol" RELATED [ChEBI:] synonym: "Isobutenylcarbinol" RELATED [ChemIDplus:] synonym: "3-methylbut-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Isopentenyl alcohol" RELATED [ChemIDplus:] synonym: "Isopropenylethyl alcohol" RELATED [ChemIDplus:] synonym: "Delta(3)-isopentenyl alcohol" RELATED [ChEBI:] synonym: "2-methyl-4-hydroxybut-1-ene" RELATED [ChEBI:] synonym: "2-methyl-4-hydroxy-1-butene" RELATED [ChEBI:] synonym: "3-Methyl-3-buten-1-ol" RELATED [ChemIDplus:] synonym: "C5H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPJRRXSHAYUTGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4220719 "Patent" xref: ChemIDplus:763-32-6 "CAS Registry Number" xref: Reaxys:1071239 "Reaxys Registry Number" xref: Patent:US4205125 "Patent" xref: Patent:KR20070114938 "Patent" is_a: CHEBI:15734 [Term] id: CHEBI:38238 name: prosolanapyrone II def: "A prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group." [] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "prosolanapyrone II" EXACT [UniProt:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=FAKIZFXTXMMNRM-JHHIBIJLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7212825 "Reaxys Registry Number" xref: CiteXplore:9659400 "PubMed citation" xref: Beilstein:7212825 "Beilstein Registry Number" xref: CiteXplore:20486243 "PubMed citation" is_a: CHEBI:38237 is_a: CHEBI:15734 [Term] id: CHEBI:63243 name: pentalen-13-ol def: "A tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group." [] synonym: "[(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "pentalen-13-ol" EXACT [UniProt:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUWZJPBRBCIXLA-IKVITTDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17017767 "PubMed citation" is_a: CHEBI:52340 is_a: CHEBI:15734 relationship: has_functional_parent CHEBI:17251 [Term] id: CHEBI:63577 name: lamivudine alt_id: CHEBI:6366 def: "A monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase." [] synonym: "beta-L-2',3'-Dideoxy-3'-thiacytidine" RELATED [ChemIDplus:] synonym: "beta-L-3'-Thia-2',3'-dideoxycytidine" RELATED [ChemIDplus:] synonym: "3'-Thia-2',3'-dideoxycytidine" RELATED [ChemIDplus:] synonym: "Epivir" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine" RELATED [ChemIDplus:] synonym: "lamivudine" RELATED INN [KEGG DRUG:] synonym: "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2'-Deoxy-3'-thiacytidine" RELATED [ChemIDplus:] synonym: "2',3'-Dideoxy-3'-thiacytidine" RELATED [KEGG COMPOUND:] synonym: "Lamivudine" EXACT [KEGG COMPOUND:] synonym: "3TC" RELATED [KEGG COMPOUND:] synonym: "C8H11N3O3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22085635 "PubMed citation" xref: CiteXplore:21721935 "PubMed citation" xref: ChemIDplus:134678-17-4 "CAS Registry Number" xref: CiteXplore:22097898 "PubMed citation" xref: CiteXplore:22222724 "PubMed citation" xref: CiteXplore:22078148 "PubMed citation" xref: DrugBank:DB00709 "DrugBank" xref: KEGG DRUG:D00353 "KEGG DRUG" xref: CiteXplore:21465499 "PubMed citation" xref: CiteXplore:22233654 "PubMed citation" xref: CiteXplore:22001270 "PubMed citation" xref: CiteXplore:22231575 "PubMed citation" xref: Wikipedia:Lamivudine "Wikipedia" xref: ChEMBL:133986 "ChEMBL COMPOUND" xref: Patent:WO9117159 "Patent" xref: Reaxys:5480511 "Reaxys Registry Number" xref: CiteXplore:21851334 "PubMed citation" xref: CiteXplore:22170540 "PubMed citation" xref: CiteXplore:22028068 "PubMed citation" xref: CiteXplore:22098177 "PubMed citation" xref: CiteXplore:22211086 "PubMed citation" xref: CiteXplore:22226087 "PubMed citation" xref: KEGG COMPOUND:C07065 "KEGG COMPOUND" xref: KEGG COMPOUND:134678-17-4 "CAS Registry Number" is_a: CHEBI:59793 relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:15734 is_a: CHEBI:38104 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:38234 relationship: has_role CHEBI:36044 [Term] id: CHEBI:63656 name: 9beta-pimara-7,15-dien-19-ol def: "A pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group." [] synonym: "[(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "(9beta)-pimara-7,15-dien-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9beta-pimara-7,15-dien-19-ol" EXACT [UniProt:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUEINKIQNGZKPL-USYVTKNRSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21175892 "PubMed citation" is_a: CHEBI:49192 is_a: CHEBI:15734 [Term] id: CHEBI:63921 name: 2-butoxyethanol def: "A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions." [] synonym: "butyl glycol" RELATED [NIST Chemistry WebBook:] synonym: "ethylene glycol monobutyl ether" RELATED [ChEBI:] synonym: "2-hydroxyethyl n-butyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-butoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl oxitol" RELATED [ChemIDplus:] synonym: "ethylene glycol butyl ether" RELATED [NIST Chemistry WebBook:] synonym: "glycol butyl ether" RELATED [ChemIDplus:] synonym: "butoxyethanol" RELATED [ChemIDplus:] synonym: "3-oxa-1-heptanol" RELATED [ChemIDplus:] synonym: "O-butyl ethylene glycol" RELATED [ChemIDplus:] synonym: "butyl cellosolve" RELATED [ChemIDplus:] synonym: "BuOCH2CH2OH" RELATED [ChEBI:] synonym: "ethylene glycol mono-n-butyl ether" RELATED [ChemIDplus:] synonym: "n-butoxyethanol" RELATED [ChemIDplus:] synonym: "C6H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2448767 "Patent" xref: ChemIDplus:111-76-2 "CAS Registry Number" xref: Reaxys:1732511 "Reaxys Registry Number" xref: ChEMBL:142740 "ChEMBL COMPOUND" xref: CiteXplore:9372852 "PubMed citation" xref: CiteXplore:22330932 "PubMed citation" xref: CiteXplore:15705494 "PubMed citation" xref: Wikipedia:2-Butoxyethanol "Wikipedia" xref: NIST Chemistry WebBook:111-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C19355 "KEGG COMPOUND" xref: CiteXplore:15371241 "PubMed citation" is_a: CHEBI:15734 is_a: CHEBI:25698 relationship: has_role CHEBI:48356 [Term] id: CHEBI:6550 name: loxtidine def: "A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist." [] synonym: "lavoltidine" RELATED INN [ChemIDplus:] synonym: "[1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Loxtidinum" RELATED [ChemIDplus:] synonym: "lavoltidina" RELATED INN [ChemIDplus:] synonym: "lavoltidinum" RELATED INN [ChemIDplus:] synonym: "Loxtidine" EXACT [KEGG COMPOUND:] synonym: "Lavoltidine" RELATED [KEGG COMPOUND:] synonym: "Loxtidina" RELATED [ChemIDplus:] synonym: "C19H29N5O2" RELATED FORMULA [ChEBI:] synonym: "Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLNPNNUIJHJQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11805 "KEGG COMPOUND" xref: CiteXplore:4041682 "PubMed citation" xref: CiteXplore:2895888 "PubMed citation" xref: CiteXplore:10219966 "PubMed citation" xref: CiteXplore:15940630 "PubMed citation" xref: CiteXplore:11025361 "PubMed citation" xref: CiteXplore:2038267 "PubMed citation" xref: CiteXplore:7605857 "PubMed citation" xref: Reaxys:6876968 "Reaxys Registry Number" xref: ChemIDplus:76956-02-0 "CAS Registry Number" xref: CiteXplore:2883848 "PubMed citation" xref: KEGG COMPOUND:76956-02-0 "CAS Registry Number" xref: CiteXplore:1600050 "PubMed citation" xref: CiteXplore:8026255 "PubMed citation" xref: CiteXplore:9131722 "PubMed citation" xref: CiteXplore:6145595 "PubMed citation" xref: Wikipedia:Loxtidine "Wikipedia" xref: CiteXplore:2568467 "PubMed citation" is_a: CHEBI:35727 is_a: CHEBI:26151 is_a: CHEBI:35618 is_a: CHEBI:15734 relationship: has_role CHEBI:37961 [Term] id: CHEBI:6909 name: metronidazole alt_id: CHEBI:63636 def: "Imidazole substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions." [] synonym: "metronidazole" RELATED INN [KEGG DRUG:] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "metronidazolum" RELATED INN [WHO MedNet:] synonym: "1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus:] synonym: "metronidazol" RELATED INN [WHO MedNet:] synonym: "metronidazole" RELATED INN [WHO MedNet:] synonym: "2-methyl-5-nitroimidazole-1-ethanol" RELATED [ChemIDplus:] synonym: "2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole" RELATED [ChemIDplus:] synonym: "1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole" RELATED [NIST Chemistry WebBook:] synonym: "metronidazole" RELATED INN [WHO MedNet:] synonym: "2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole" RELATED [ChemIDplus:] synonym: "1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus:] synonym: "1-(beta-oxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus:] synonym: "1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus:] synonym: "C6H9N3O3" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00409 "KEGG DRUG" xref: CiteXplore:15739364 "PubMed citation" xref: CiteXplore:16901452 "PubMed citation" xref: ChemIDplus:443-48-1 "CAS Registry Number" xref: Patent:US2944061 "Patent" xref: NIST Chemistry WebBook:443-48-1 "CAS Registry Number" xref: CiteXplore:14702395 "PubMed citation" xref: CiteXplore:11906111 "PubMed citation" xref: CiteXplore:18397330 "PubMed citation" xref: Beilstein:611683 "Beilstein Registry Number" xref: CiteXplore:16304169 "PubMed citation" xref: Reaxys:611683 "Reaxys Registry Number" xref: CiteXplore:19485831 "PubMed citation" xref: Wikipedia:Metronidazole "Wikipedia" xref: CiteXplore:22252819 "PubMed citation" xref: DrugBank:DB00916 "DrugBank" xref: CiteXplore:22226009 "PubMed citation" is_a: CHEBI:24780 relationship: has_role CHEBI:50685 relationship: has_role CHEBI:50266 is_a: CHEBI:35716 is_a: CHEBI:15734 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35442 relationship: is_conjugate_base_of CHEBI:64682 [Term] id: CHEBI:64783 name: (+)-artemisinic alcohol def: "A monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua." [] synonym: "2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-artemisinic alcohol" EXACT [UniProt:] synonym: "artemisinic alcohol" RELATED [MetaCyc:] synonym: "amorpha-4,11-diene-12-ol" RELATED [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZSSHKCZSDDOAH-UNQGMJICSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8848568 "Reaxys Registry Number" xref: CiteXplore:2828054 "PubMed citation" xref: Patent:US2011162097 "Patent" xref: SUBMITTER:16458889 "PubMed citation" xref: Patent:WO2007048235 "Patent" xref: SUBMITTER:CPD-7556 "MetaCyc" xref: CiteXplore:20723135 "PubMed citation" is_a: CHEBI:15734 is_a: CHEBI:36785 is_a: CHEBI:26658 [Term] id: CHEBI:28627 name: (3Z,6Z,9Z)-dodecatrienol alt_id: CHEBI:457 alt_id: CHEBI:18821 def: "A primary alcohol that has formula C12H20O." [] synonym: "(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol" RELATED [KEGG COMPOUND:] synonym: "C12H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=OFAUAWIRDOCHFP-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4367787 "Beilstein Registry Number" xref: KEGG COMPOUND:81345-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C08375 "KEGG COMPOUND" is_a: CHEBI:15734 [Term] id: CHEBI:16011 name: 2-ethylhexan-1-ol alt_id: CHEBI:1093 alt_id: CHEBI:11574 alt_id: CHEBI:19574 def: "A primary alcohol that has formula C8H18O." [] synonym: "2-ethylhexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethylhexan-1-ol" EXACT [KEGG COMPOUND:] synonym: "2-Ethyl-1-hexanol" RELATED [KEGG COMPOUND:] synonym: "2-ethyl-1-hexanol" RELATED [ChEBI:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YIWUKEYIRIRTPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:142773 "ChEMBL COMPOUND" xref: KEGG COMPOUND:104-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C02498 "KEGG COMPOUND" is_a: CHEBI:15734 [Term] id: CHEBI:28857 name: (Z)-hex-3-en-1-ol alt_id: CHEBI:6398 alt_id: CHEBI:20029 def: "A primary alcohol that has formula C6H12O." [] synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Blatteralkohol" RELATED [ChemIDplus:] synonym: "(3Z)-hex-3-en-1-ol" RELATED [UniProt:] synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG COMPOUND:] synonym: "Leaf alcohol" RELATED [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA05000059 "LIPID MAPS instance" xref: ChemIDplus:928-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C08492 "KEGG COMPOUND" xref: KEGG COMPOUND:928-96-1 "CAS Registry Number" is_a: CHEBI:15734 [Term] id: CHEBI:33857 name: aromatic primary alcohol alt_id: CHEBI:2838 alt_id: CHEBI:22628 alt_id: CHEBI:13823 is_a: CHEBI:15734 [Term] id: CHEBI:53663 name: guaiacylglycerol def: "A compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group." [] synonym: "1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "alpha-Guaiacylglycerol" RELATED [ChemIDplus:] synonym: "4-(1,2,3-trihydroxypropyl)-2-methoxyphenol" RELATED [ChEBI:] synonym: "1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "C10H14O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSKFUSLVUZISST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1208-42-0 "CAS Registry Number" xref: Beilstein:3094344 "Beilstein Registry Number" xref: ChEMBL:718769 "ChEMBL COMPOUND" is_a: CHEBI:33857 [Term] id: CHEBI:22967 name: butyn-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:27444 name: but-3-yn-1-ol alt_id: CHEBI:1460 alt_id: CHEBI:19969 def: "But-1-yne with one of the methyl hydrogens substituted by hydroxy." [] synonym: "1-butyn-4-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-butynol" RELATED [NIST Chemistry WebBook:] synonym: "3-butynyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-but-1-yne" RELATED [ChEBI:] synonym: "homopropargyl alcohol" RELATED [ChEBI:] synonym: "but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-1-butyne" RELATED [NIST Chemistry WebBook:] synonym: "3-Butyn-1-ol" RELATED [KEGG COMPOUND:] synonym: "C4H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTJZCIYGRUNXTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:927-74-2 "CAS Registry Number" xref: Beilstein:773710 "Beilstein Registry Number" xref: KEGG COMPOUND:C06146 "KEGG COMPOUND" xref: KEGG COMPOUND:927-74-2 "CAS Registry Number" xref: ChemIDplus:927-74-2 "CAS Registry Number" is_a: CHEBI:22967 [Term] id: CHEBI:23470 name: cyclohexadienol is_a: CHEBI:15734 [Term] id: CHEBI:28989 name: 2,4,5-trichlorocyclohexa-2,5-dien-1-ol alt_id: CHEBI:895 alt_id: CHEBI:19329 def: "A cyclohexadienol that has formula C6H5Cl3O." [] synonym: "2,4,5-trichlorocyclohexa-2,5-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRQUJBMPSDPYMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06598 "KEGG COMPOUND" xref: ChEBI:c0536 "UM-BBD compID" is_a: CHEBI:36683 is_a: CHEBI:23470 [Term] id: CHEBI:23866 name: dodecanol is_a: CHEBI:15734 [Term] id: CHEBI:19040 name: 1-dodecanol is_a: CHEBI:23866 [Term] id: CHEBI:23982 name: ethanols is_a: CHEBI:15734 [Term] id: CHEBI:23141 name: chloroethanol is_a: CHEBI:23982 is_a: CHEBI:36683 [Term] id: CHEBI:28200 name: 2-chloroethanol alt_id: CHEBI:19507 alt_id: CHEBI:1044 def: "A chloroethanol that has formula C2H5ClO." [] synonym: "beta-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-chloroethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Ethylene chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "2-Chloroethanol" EXACT [KEGG COMPOUND:] synonym: "Glycol chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "C2H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:587725 "ChEMBL COMPOUND" xref: ChemIDplus:107-07-3 "CAS Registry Number" xref: NIST Chemistry WebBook:107-07-3 "CAS Registry Number" xref: Gmelin:25389 "Gmelin Registry Number" xref: Beilstein:878139 "Beilstein Registry Number" xref: ChEBI:c0005 "UM-BBD compID" xref: KEGG COMPOUND:107-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C06753 "KEGG COMPOUND" is_a: CHEBI:23141 [Term] id: CHEBI:28094 name: 2,2,2-trichloroethanol alt_id: CHEBI:27098 alt_id: CHEBI:9685 def: "A chloroethanol that has formula C2H3Cl3O." [] synonym: "2,2,2-trichloro-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-Trichloroethanol" EXACT [KEGG COMPOUND:] synonym: "Trichloroethanol" RELATED [KEGG COMPOUND:] synonym: "C2H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1697495 "Beilstein Registry Number" xref: Gmelin:2407 "Gmelin Registry Number" xref: NIST Chemistry WebBook:115-20-8 "CAS Registry Number" xref: ChEMBL:291229 "ChEMBL COMPOUND" xref: ChEBI:c0015 "UM-BBD compID" xref: ChemIDplus:115-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C07490 "KEGG COMPOUND" xref: KEGG COMPOUND:115-20-8 "CAS Registry Number" is_a: CHEBI:23141 [Term] id: CHEBI:27640 name: hentriacontan-1-ol alt_id: CHEBI:5657 alt_id: CHEBI:24494 def: "A primary alcohol that has formula C31H64O." [] synonym: "Myrizylalkohol" RELATED [ChEBI:] synonym: "hentriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Melissylalkohol" RELATED [ChEBI:] synonym: "Myricylalkohol" RELATED [ChEBI:] synonym: "n-hentriacontanol" RELATED [ChemIDplus:] synonym: "Hentriacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "1-Hentriacontanol" RELATED [KEGG COMPOUND:] synonym: "C31H64O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROOBHHSRWJOKSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1793055 "Beilstein Registry Number" xref: ChemIDplus:544-86-5 "CAS Registry Number" xref: KEGG COMPOUND:544-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C08378 "KEGG COMPOUND" xref: Gmelin:416298 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:5659 is_a: CHEBI:15734 [Term] id: CHEBI:24546 name: hexadecen-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:17327 name: phytol alt_id: CHEBI:8193 alt_id: CHEBI:26121 alt_id: CHEBI:14836 def: "A hexadecen-1-ols that has formula C20H40O." [] synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Phytol" RELATED [ChemIDplus:] synonym: "Phytol" EXACT [KEGG COMPOUND:] synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [ChEBI:] synonym: "C20H40O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104010002 "LIPID MAPS instance" xref: ChEMBL:1158875 "ChEMBL COMPOUND" xref: KEGG COMPOUND:150-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C01389 "KEGG COMPOUND" xref: KEGG COMPOUND:7541-49-3 "CAS Registry Number" is_a: CHEBI:24546 [Term] id: CHEBI:25639 name: octadienol is_a: CHEBI:15734 [Term] id: CHEBI:26279 name: propan-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:16825 name: (R)-2-methylimino-1-phenylpropan-1-ol alt_id: CHEBI:314 alt_id: CHEBI:18655 alt_id: CHEBI:12407 def: "A propan-1-ols that has formula C10H13NO." [] synonym: "(1R)-2-(methylimino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Methylimino-1-phenylpropan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN=C(C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJOBFSVTSCWIDG-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04351 "KEGG COMPOUND" is_a: CHEBI:26279 [Term] id: CHEBI:33613 name: 2,2-bis(4-hydroxyphenyl)propan-1-ol alt_id: CHEBI:31066 alt_id: CHEBI:19286 def: "A bisphenol that has formula C15H16O3." [] synonym: "2,2-bis(4-hydroxyphenyl)-1-propanol" RELATED [UniProt:] synonym: "2,2-Bis(4-hydroxyphenyl)-1-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(1-hydroxypropane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHOUSCIEKLBSGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13631 "KEGG COMPOUND" xref: KEGG COMPOUND:142648-65-5 "CAS Registry Number" xref: ChEBI:c0788 "UM-BBD compID" is_a: CHEBI:22901 is_a: CHEBI:26279 [Term] id: CHEBI:19310 name: 2,3-dibromo-1-propanol is_a: CHEBI:26279 [Term] id: CHEBI:19678 name: 2-methyl-2-hydroxy-1-propanol is_a: CHEBI:26279 [Term] id: CHEBI:28831 name: propan-1-ol alt_id: CHEBI:44960 alt_id: CHEBI:26278 alt_id: CHEBI:8472 def: "The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group." [] synonym: "ethyl carbinol" RELATED [ChemIDplus:] synonym: "n-propan-1-ol" RELATED [ChemIDplus:] synonym: "n-Propylalkohol" RELATED [ChEBI:] synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "propanol-1" RELATED [ChemIDplus:] synonym: "N-PROPANOL" RELATED [PDBeChem:] synonym: "Propan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Ethylcarbinol" RELATED [KEGG COMPOUND:] synonym: "Osmosol extra" RELATED [KEGG COMPOUND:] synonym: "Propane-1-ol" RELATED [KEGG COMPOUND:] synonym: "1-Propanol" RELATED [KEGG COMPOUND:] synonym: "Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxypropane" RELATED [KEGG COMPOUND:] synonym: "n-Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Propanol" RELATED [KEGG COMPOUND:] synonym: "Optal" RELATED [KEGG COMPOUND:] synonym: "n-Propanol" RELATED [KEGG COMPOUND:] synonym: "UN 1274" RELATED [KEGG COMPOUND:] synonym: "C3H8O" RELATED FORMULA [ChEBI:] synonym: "CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:71-23-8 "CAS Registry Number" xref: Wikipedia:Propan-1-ol "Wikipedia" xref: ChemIDplus:71-23-8 "CAS Registry Number" xref: ChemIDplus:1098242 "Beilstein Registry Number" xref: HMDB:HMDB00820 "HMDB" xref: Reaxys:1098242 "Reaxys Registry Number" xref: ChEMBL:113616 "ChEMBL COMPOUND" xref: Gmelin:25616 "Gmelin Registry Number" xref: PDBeChem:POL "PDBeChem" xref: KEGG COMPOUND:C05979 "KEGG COMPOUND" xref: KEGG COMPOUND:71-23-8 "CAS Registry Number" relationship: has_role CHEBI:48356 is_a: CHEBI:26279 [Term] id: CHEBI:46881 name: propoxy group synonym: "propoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-CH2-O-" RELATED [IUPAC:] synonym: "propyloxy" RELATED [ChEBI:] synonym: "C3H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22338 relationship: is_substituent_group_from CHEBI:28831 [Term] id: CHEBI:49019 name: 3-methylthiopropanol def: "An alkyl sulfide that has formula C4H10OS." [] synonym: "Methionol" RELATED [ChemIDplus:] synonym: "3-Hydroxypropyl methyl sulfide" RELATED [ChemIDplus:] synonym: "gamma-Methylmercaptopropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "3-(Methylthio)propyl alcohol" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-1-propanol" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZUGFKJYCPYHHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:505-10-2 "CAS Registry Number" xref: Beilstein:1731208 "Beilstein Registry Number" xref: ChemIDplus:505-10-2 "CAS Registry Number" xref: ChEMBL:294047 "ChEMBL COMPOUND" is_a: CHEBI:22327 relationship: has_functional_parent CHEBI:28831 [Term] id: CHEBI:49042 name: 3-nitropropan-1-ol def: "The nitro compound formed from propan-1-ol by nitration at C-3." [] synonym: "3-nitropropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-1-propanol" RELATED [ChemIDplus:] synonym: "3-nitropropanol" RELATED [ChemIDplus:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "OCCC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YISPKQZWSIMXMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25182-84-7 "CAS Registry Number" xref: ChemIDplus:1746958 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28831 is_a: CHEBI:35715 [Term] id: CHEBI:39350 name: 2-(4-ethoxyphenyl)-2-methylpropan-1-ol def: "A propan-1-ols that has formula C12H18O2." [] synonym: "4-ethoxy-beta,beta-dimethylbenzeneethanol" RELATED [ChemIDplus:] synonym: "2-(4-ethoxyphenyl)-2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OZEZBKUHAGFQME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83493-63-4 "CAS Registry Number" xref: Beilstein:5508387 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:34444 is_a: CHEBI:26279 is_a: CHEBI:35618 [Term] id: CHEBI:39348 name: etofenprox def: "An aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol." [] synonym: "Ethofenprox" RELATED [ChemIDplus:] synonym: "Ethophenprox" RELATED [ChemIDplus:] synonym: "etofenprox" RELATED INN [KEGG DRUG:] synonym: "1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YREQHYQNNWYQCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80844-07-1 "CAS Registry Number" xref: Beilstein:7047812 "Beilstein Registry Number" xref: CiteXplore:11272920 "PubMed citation" xref: Reaxys:7047812 "Reaxys Registry Number" xref: Wikipedia:Etofenprox "Wikipedia" xref: CiteXplore:11857772 "PubMed citation" xref: Patent:FR2481695 "Patent" xref: KEGG DRUG:D09202 "KEGG DRUG" xref: KEGG COMPOUND:C18410 "KEGG COMPOUND" xref: CiteXplore:9648233 "PubMed citation" xref: CiteXplore:10635564 "PubMed citation" xref: Patent:US4397864 "Patent" relationship: has_functional_parent CHEBI:39350 relationship: has_role CHEBI:39351 is_a: CHEBI:35618 [Term] id: CHEBI:48528 name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol def: "An organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring." [] synonym: "3-[3-(trifluoromethyl)phenyl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11F3O" RELATED FORMULA [ChEBI:] synonym: "OCCCc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWXKQVIMGVVIBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP2013209 "Patent" xref: Beilstein:2967776 "Beilstein Registry Number" xref: Reaxys:2967776 "Reaxys Registry Number" is_a: CHEBI:37143 is_a: CHEBI:26279 [Term] id: CHEBI:26300 name: propenol is_a: CHEBI:15734 [Term] id: CHEBI:23120 name: 3-chloroprop-2-en-1-ol def: "A propenol that has formula C3H5ClO." [] synonym: "3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "OCC=CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29560-84-7 "CAS Registry Number" xref: Beilstein:1734872 "Beilstein Registry Number" is_a: CHEBI:26300 is_a: CHEBI:36683 [Term] id: CHEBI:28967 name: cis-3-chloroprop-2-en-1-ol alt_id: CHEBI:10473 alt_id: CHEBI:23289 def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." [] synonym: "(2Z)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "cis-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4643-05-4 "CAS Registry Number" xref: Beilstein:1719554 "Beilstein Registry Number" xref: KEGG COMPOUND:C06612 "KEGG COMPOUND" xref: ChEBI:c0617 "UM-BBD compID" is_a: CHEBI:23120 [Term] id: CHEBI:28960 name: trans-3-chloroprop-2-en-1-ol alt_id: CHEBI:27052 alt_id: CHEBI:10710 def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." [] synonym: "trans-3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "(2E)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-chloroallyl alcohol" RELATED [UM-BBD:] synonym: "(E)-3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "trans-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719555 "Beilstein Registry Number" xref: ChemIDplus:4643-06-5 "CAS Registry Number" xref: ChEBI:c0613 "UM-BBD compID" xref: KEGG COMPOUND:C06611 "KEGG COMPOUND" is_a: CHEBI:23120 [Term] id: CHEBI:16605 name: allyl alcohol alt_id: CHEBI:19765 alt_id: CHEBI:13763 alt_id: CHEBI:2604 def: "A propenol in which the C=C bond connects C-2 and C-3." [] synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propenyl alcohol" RELATED [ChemIDplus:] synonym: "2-Propenol" RELATED [ChemIDplus:] synonym: "Vinylcarbinol" RELATED [ChemIDplus:] synonym: "3-Hydroxypropene" RELATED [ChemIDplus:] synonym: "Vinyl carbinol" RELATED [ChemIDplus:] synonym: "2-Propen-1-ol" RELATED [KEGG COMPOUND:] synonym: "Allyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:494802 "ChEMBL COMPOUND" xref: ChemIDplus:107-18-6 "CAS Registry Number" xref: Wikipedia:Allyl_Alcohol "Wikipedia" xref: KEGG COMPOUND:C02001 "KEGG COMPOUND" xref: KEGG COMPOUND:107-18-6 "CAS Registry Number" relationship: has_role CHEBI:24852 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24127 is_a: CHEBI:26300 [Term] id: CHEBI:49514 name: 2-bromoprop-2-en-1-ol alt_id: CHEBI:49513 alt_id: CHEBI:30967 def: "A propenol that has formula C3H5BrO." [] synonym: "2-BROMO-2-PROPENE-1-OL" RELATED [PDBeChem:] synonym: "2-bromoprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "OCC(Br)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFZNIQPLKQSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BRP "PDBeChem" xref: Beilstein:1736930 "Beilstein Registry Number" is_a: CHEBI:37141 is_a: CHEBI:26300 [Term] id: CHEBI:26313 name: propynol is_a: CHEBI:15734 [Term] id: CHEBI:28905 name: prop-2-yn-1-ol alt_id: CHEBI:1272 alt_id: CHEBI:26277 def: "A propynol that has formula C3H4O." [] synonym: "Methanol, ethynyl-" RELATED [ChemIDplus:] synonym: "Acetylene carbinol" RELATED [ChemIDplus:] synonym: "Acetylenylcarbinol" RELATED [ChemIDplus:] synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propynyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-ol" RELATED [KEGG COMPOUND:] synonym: "2-Propynol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-1-propyne" RELATED [KEGG COMPOUND:] synonym: "Prop-2-yn-1-ol" EXACT [KEGG COMPOUND:] synonym: "1-Hydroxy-2-propyne" RELATED [KEGG COMPOUND:] synonym: "3-Propynol" RELATED [KEGG COMPOUND:] synonym: "NA 1986" RELATED [KEGG COMPOUND:] synonym: "Ethynylcarbinol" RELATED [KEGG COMPOUND:] synonym: "Prop-2-yne-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propargyl alcohol" RELATED [KEGG COMPOUND:] synonym: "2-Propyn-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propynyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Prop-2-in-1-ol" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-yl alcohol" RELATED [KEGG COMPOUND:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVDSBUOJIPERQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-19-7 "CAS Registry Number" xref: ChEMBL:1086910 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05986 "KEGG COMPOUND" xref: KEGG COMPOUND:107-19-7 "CAS Registry Number" is_a: CHEBI:26313 [Term] id: CHEBI:26874 name: terpenol is_a: CHEBI:15734 [Term] id: CHEBI:25411 name: monoterpenols is_a: CHEBI:26874 [Term] id: CHEBI:26876 name: terpineol is_a: CHEBI:25411 [Term] id: CHEBI:22469 name: alpha-terpineol def: "A terpineol that has formula C10H18O." [] synonym: "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-terpineol" EXACT [NIST Chemistry WebBook:] synonym: "1-menthene-8-ol" RELATED [ChemIDplus:] synonym: "2-(4-methyl-3-cyclohexenyl)-2-propanol" RELATED [UM-BBD:] synonym: "p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-isopropyl-1-cyclohexene-8-ol" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1-cyclohexen-8-ol" RELATED [UM-BBD:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1906604 "Beilstein Registry Number" xref: NIST Chemistry WebBook:98-55-5 "CAS Registry Number" xref: UM-BBD:c0669 "UM-BBD compID" xref: Gmelin:406992 "Gmelin Registry Number" xref: ChEMBL:546352 "ChEMBL COMPOUND" xref: ChemIDplus:98-55-5 "CAS Registry Number" is_a: CHEBI:26876 [Term] id: CHEBI:300 name: (R)-(+)-alpha-terpineol def: "An alpha-terpineol that has formula C10H18O." [] synonym: "(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol" RELATED [ChemIDplus:] synonym: "2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-p-menth-1-en-8-ol" RELATED [ChEBI:] synonym: "(R)-(+)-alpha-Terpineol" EXACT [KEGG COMPOUND:] synonym: "(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "(R)-alpha-terpineol" RELATED [UniProt:] synonym: "(4R)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5729447 "Beilstein Registry Number" xref: Beilstein:2041428 "Beilstein Registry Number" xref: KEGG COMPOUND:7785-53-7 "CAS Registry Number" xref: ChemIDplus:7785-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C09902 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090028 "LIPID MAPS instance" is_a: CHEBI:22469 relationship: is_enantiomer_of CHEBI:128 [Term] id: CHEBI:128 name: (S)-(-)-alpha-terpineol def: "An alpha-terpineol that has formula C10H18O." [] synonym: "(S)-(-)-p-menth-1-en-8-ol" RELATED [ChemIDplus:] synonym: "(S)-alpha-terpineol" RELATED [UniProt:] synonym: "(-)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "(-)-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(L)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2325137 "Beilstein Registry Number" xref: NIST Chemistry WebBook:10482-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C11393 "KEGG COMPOUND" xref: ChEMBL:545024 "ChEMBL COMPOUND" xref: KEGG COMPOUND:10482-56-1 "CAS Registry Number" xref: ChemIDplus:10482-56-1 "CAS Registry Number" xref: Beilstein:3648762 "Beilstein Registry Number" is_a: CHEBI:22469 relationship: is_enantiomer_of CHEBI:300 [Term] id: CHEBI:33911 name: penten-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:10441 name: beta-santalol def: "A norbornane monoterpenoid that has formula C15H24O." [] synonym: "beta-Santalol" EXACT [KEGG COMPOUND:] synonym: "(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Santalenol" RELATED [ChemIDplus:] synonym: "(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJYKYCDSGQGTRJ-GQYWAMEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09720 "KEGG COMPOUND" xref: ChemIDplus:77-42-9 "CAS Registry Number" xref: NIST Chemistry WebBook:77-42-9 "CAS Registry Number" xref: KEGG COMPOUND:77-42-9 "CAS Registry Number" is_a: CHEBI:25590 is_a: CHEBI:33911 [Term] id: CHEBI:10330 name: alpha-santalol def: "A penten-1-ols that has formula C15H24O." [] synonym: "[R(Z)]-5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-2-penten-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Santalol" EXACT [KEGG COMPOUND:] synonym: "d-alpha-Santalol" RELATED [ChemIDplus:] synonym: "(Z)-alpha-Santalol" RELATED [ChemIDplus:] synonym: "(2Z)-5-[(2R,3R,4S)-2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl]-2-methylpent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sandal" RELATED [ChemIDplus:] synonym: "Santalol A" RELATED [ChemIDplus:] synonym: "(+)-alpha-Santalol" RELATED [NIST Chemistry WebBook:] synonym: "cis-alpha-Santalol" RELATED [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12?,13?,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDEQKAVEYSOLJX-BKKZDLJQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:115-71-9 "CAS Registry Number" xref: ChemIDplus:115-71-9 "CAS Registry Number" xref: KEGG COMPOUND:C09719 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-71-9 "CAS Registry Number" is_a: CHEBI:22912 is_a: CHEBI:33911 [Term] id: CHEBI:35681 name: secondary alcohol alt_id: CHEBI:8741 alt_id: CHEBI:58662 alt_id: CHEBI:13686 alt_id: CHEBI:9077 alt_id: CHEBI:13425 alt_id: CHEBI:26617 def: "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it." [] synonym: "secondary alcohols" RELATED [ChEBI:] synonym: "R-CHOH-R'" RELATED [KEGG COMPOUND:] synonym: "secondary alcohol" EXACT [UniProt:] synonym: "Secondary alcohol" EXACT [KEGG COMPOUND:] synonym: "C3H6OR2" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)(C[*])C[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01612 "KEGG COMPOUND" xref: KEGG COMPOUND:C00432 "KEGG COMPOUND" is_a: CHEBI:30879 [Term] id: CHEBI:35687 name: butan-2-ol def: "A secondary alcohol that has formula C4H10O." [] synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxybutane" RELATED [ChemIDplus:] synonym: "2-butyl alcohol" RELATED [ChemIDplus:] synonym: "s-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "s-Butylalkohol" RELATED [ChEBI:] synonym: "butanol-2" RELATED [NIST Chemistry WebBook:] synonym: "sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "sec-butanol" RELATED [NIST Chemistry WebBook:] synonym: "methylethylcarbinol" RELATED [ChemIDplus:] synonym: "1-methylpropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-1-propanol" RELATED [ChemIDplus:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1686 "Gmelin Registry Number" xref: ChemIDplus:78-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:78-92-2 "CAS Registry Number" xref: ChEMBL:167838 "ChEMBL COMPOUND" xref: Beilstein:773649 "Beilstein Registry Number" is_a: CHEBI:35681 [Term] id: CHEBI:45475 name: (2S)-butan-2-ol alt_id: CHEBI:35685 alt_id: CHEBI:45472 def: "A butan-2-ol that has formula C4H10O." [] synonym: "(S)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(+)-2-butanol" RELATED [ChEBI:] synonym: "(2S)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-butan-2-ol" RELATED [ChemIDplus:] synonym: "2-BUTANOL" RELATED [PDBeChem:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25655 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4221-99-2 "CAS Registry Number" xref: ChemIDplus:4221-99-2 "CAS Registry Number" xref: Beilstein:1718763 "Beilstein Registry Number" xref: PDBeChem:SBT "PDBeChem" is_a: CHEBI:35687 relationship: is_enantiomer_of CHEBI:35686 [Term] id: CHEBI:35686 name: (2R)-butan-2-ol def: "A butan-2-ol that has formula C4H10O." [] synonym: "(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14898-79-4 "CAS Registry Number" xref: Gmelin:396584 "Gmelin Registry Number" xref: Beilstein:1718764 "Beilstein Registry Number" xref: ChemIDplus:14898-79-4 "CAS Registry Number" is_a: CHEBI:35687 relationship: is_enantiomer_of CHEBI:45475 [Term] id: CHEBI:38000 name: uniconazole def: "A triazole that has formula C15H18ClN3O." [] synonym: "(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol" RELATED [ChemIDplus:] synonym: "Uniconazole" EXACT [ChemIDplus:] synonym: "(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Uniconazole-P" RELATED [ChemIDplus:] synonym: "C15H18ClN3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)C(\\n1cncn1)=C/c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWVFADWVLCOPU-MDWZMJQESA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83657-22-1 "CAS Registry Number" xref: Beilstein:7517240 "Beilstein Registry Number" xref: ChEMBL:325334 "ChEMBL COMPOUND" relationship: has_role CHEBI:35219 is_a: CHEBI:35727 is_a: CHEBI:35681 is_a: CHEBI:36683 [Term] id: CHEBI:31035 name: 1,2-bis(4-hydroxyphenyl)propan-2-ol def: "A secondary alcohol that has formula C15H16O3." [] synonym: "1,2-Bis(4-hydroxyphenyl)-2-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(2-hydroxypropane-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODPHPWGPPAECAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:154928-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C13629 "KEGG COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:35681 [Term] id: CHEBI:3437 name: carteolol def: "A quinolone that has formula C16H24N2O3." [] synonym: "carteololum" RELATED INN [WHO MedNet:] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "carteolol" RELATED INN [WHO MedNet:] synonym: "carteolol" RELATED INN [ChemIDplus:] synonym: "carteolol" RELATED INN [WHO MedNet:] synonym: "Carteolol" EXACT [KEGG COMPOUND:] synonym: "C16H24N2O3" RELATED FORMULA [ChEBI:] synonym: "C16H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51781-06-7 "CAS Registry Number" xref: Wikipedia:Carteolol "Wikipedia" xref: Patent:US3910924 "Patent" xref: Beilstein:1221735 "Beilstein Registry Number" xref: DrugBank:DB00521 "DrugBank" xref: ChEMBL:162182 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06874 "KEGG COMPOUND" xref: KEGG DRUG:D07624 "KEGG DRUG" xref: Patent:DE2302027 "Patent" is_a: CHEBI:23765 is_a: CHEBI:35681 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:38070 relationship: is_conjugate_base_of CHEBI:61202 [Term] id: CHEBI:61307 name: solavetivol def: "A spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer)." [] synonym: "solavetivol" EXACT [UniProt:] synonym: "(2R,5S,8S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "premnaspirodien-2alpha-ol" RELATED [ChEBI:] synonym: "(2S,4R,5S,7R)-spirovetiva-1(10),11(12)-dien-2-ol" RELATED [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPWLSKPROEDAH-KBUPBQIOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17715131 "PubMed citation" is_a: CHEBI:26658 is_a: CHEBI:35681 is_a: CHEBI:33599 [Term] id: CHEBI:62262 name: isomultiflorenol def: "A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13." [] synonym: "(3S,4aR,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,13alpha,14beta)-13-methyl-26-norolean-8-en-3-ol" RELATED [ChemIDplus:] synonym: "isomultiflorenol" EXACT [UniProt:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCSMMGJCXCBSKD-XCHVDQMNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:JP2002209576 "Patent" xref: CiteXplore:11733028 "PubMed citation" xref: Reaxys:2482007 "Reaxys Registry Number" xref: CiteXplore:20610397 "PubMed citation" xref: ChemIDplus:24462-48-4 "CAS Registry Number" xref: CiteXplore:11315754 "PubMed citation" xref: MetaCyc:CPD-13050 "MetaCyc" xref: CiteXplore:10691620 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:35681 [Term] id: CHEBI:9402 name: taraxerol def: "A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15." [] synonym: "alnulin" RELATED [ChEBI:] synonym: "D-friedoolean-14-en-3beta-ol" RELATED [ChemIDplus:] synonym: "(3beta)-D-friedoolean-14-en-3-ol" RELATED [ChEBI:] synonym: "skimmiol" RELATED [ChEBI:] synonym: "taraxerol" EXACT [UniProt:] synonym: "(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tiliadin" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGGUGZHBAOMSFJ-GADYQYKKSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:17803686 "MetaCyc" xref: CiteXplore:17994532 "PubMed citation" xref: ChEMBL:544773 "ChEMBL COMPOUND" xref: KEGG COMPOUND:127-22-0 "CAS Registry Number" xref: ChemIDplus:127-22-0 "CAS Registry Number" xref: Reaxys:2063451 "Reaxys Registry Number" xref: CiteXplore:17803686 "PubMed citation" xref: KEGG COMPOUND:C08637 "KEGG COMPOUND" is_a: CHEBI:25872 is_a: CHEBI:35681 [Term] id: CHEBI:62416 name: dammarenediol-II def: "A tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions." [] synonym: "dammar-24-ene-20(SS),3beta-diol" RELATED [ChEBI:] synonym: "dammarenediol II" RELATED [ChemIDplus:] synonym: "dammar-24-ene-3beta,20-diol" RELATED [ChemIDplus:] synonym: "dammarenediol" RELATED [ChemIDplus:] synonym: "(20S)-dammar-24-ene-3beta,20-diol" RELATED [ChEBI:] synonym: "3beta-glucodammar-24-ene-3,20-diol" RELATED [ChemIDplus:] synonym: "8-methyl-18-nor-lanost-24-en-3beta,20-diol" RELATED [ChEBI:] synonym: "(3beta)-dammar-24-ene-3,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(20S)-dammarenediol" RELATED [ChEBI:] synonym: "8-methyl-18-nor-lanost-24-ene-3beta,20-diol" RELATED [ChEBI:] synonym: "C30H52O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLHQJXWYMZLQJY-TXNIMPHESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8124758 "PubMed citation" xref: CiteXplore:17088293 "PubMed citation" xref: ChEMBL:605464 "ChEMBL COMPOUND" xref: ChemIDplus:14351-29-2 "CAS Registry Number" xref: CiteXplore:16962103 "PubMed citation" xref: CiteXplore:2828553 "PubMed citation" xref: Reaxys:2511034 "Reaxys Registry Number" is_a: CHEBI:26893 relationship: has_parent_hydride CHEBI:36488 is_a: CHEBI:35681 is_a: CHEBI:26878 [Term] id: CHEBI:62417 name: arabidiol def: "A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer)." [] synonym: "(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13R)-malabarica-17,21-diene-3beta,14-diol" RELATED [IUBMB:] synonym: "C30H52O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCSCTOANDBOIGV-ZFAZNOKVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16774269 "PubMed citation" xref: CiteXplore:17474751 "PubMed citation" xref: Reaxys:11037015 "Reaxys Registry Number" is_a: CHEBI:35681 is_a: CHEBI:26878 is_a: CHEBI:52340 [Term] id: CHEBI:62452 name: camelliol C def: "A triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua)." [] synonym: "(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "achilleol C" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIDHBCQEXDUWEB-HJSIMFEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17985917 "PubMed citation" xref: ChEMBL:604028 "ChEMBL COMPOUND" xref: CiteXplore:10075756 "PubMed citation" xref: MetaCyc:CPD-13285 "MetaCyc" xref: CiteXplore:11858748 "PubMed citation" xref: Reaxys:8292867 "Reaxys Registry Number" xref: CiteXplore:10606037 "PubMed citation" is_a: CHEBI:36615 is_a: CHEBI:33661 is_a: CHEBI:35681 [Term] id: CHEBI:62455 name: germanicol def: "A pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19." [] synonym: "5alpha-olean-18-en-3beta-ol" RELATED [ChEBI:] synonym: "olean-18-en-3beta-ol" RELATED [ChEBI:] synonym: "(3beta)-olean-18-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C=C21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMUXVPRGNJLGRT-PNTWTTAKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2063474 "Reaxys Registry Number" xref: ChemIDplus:465-02-1 "CAS Registry Number" xref: CiteXplore:18597440 "PubMed citation" xref: MetaCyc:GERMANICOL "MetaCyc" xref: CiteXplore:17803686 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:35681 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:10352 name: beta-amyrin def: "A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13." [] synonym: "olean-12-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-amyrin" EXACT [UniProt:] synonym: "beta-Amyrenol" RELATED [KEGG COMPOUND:] synonym: "(3beta)-olean-12-en-3-ol" RELATED [IUPAC:] synonym: "3beta-hydroxyolean-12-ene" RELATED [ChEBI:] synonym: "beta-Amyrin" EXACT [KEGG COMPOUND:] synonym: "amyrin" RELATED [ChemIDplus:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFSHUTJDVKUMTJ-QHPUVITPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2063468 "Reaxys Registry Number" xref: KEGG COMPOUND:559-70-6 "CAS Registry Number" xref: CiteXplore:21046981 "PubMed citation" xref: MetaCyc:CPD-6948 "MetaCyc" xref: KEGG COMPOUND:C08616 "KEGG COMPOUND" xref: CiteXplore:16478469 "PubMed citation" xref: ChemIDplus:559-70-6 "CAS Registry Number" xref: ChEMBL:544194 "ChEMBL COMPOUND" xref: CiteXplore:17803686 "PubMed citation" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:35681 [Term] id: CHEBI:62459 name: 24-hydroxy-beta-amyrin def: "A pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13." [] synonym: "olean-12-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,24-dihydroxyolean-12-ene" RELATED [ChEBI:] synonym: "(3beta)-olean-12-ene-3,24-diol" RELATED [IUPAC:] synonym: "C30H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTWLPZMPTFQYQI-FLZFTVBESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7608 "MetaCyc" xref: CiteXplore:16478469 "PubMed citation" xref: ChEMBL:585159 "ChEMBL COMPOUND" xref: Reaxys:3222507 "Reaxys Registry Number" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 relationship: has_functional_parent CHEBI:10352 [Term] id: CHEBI:63177 name: 11alpha-hydroxy-beta-amyrin def: "The pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin." [] synonym: "olean-12-ene-3beta,11alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "11alpha-hydroxy-beta-amyrin" EXACT [UniProt:] synonym: "C30H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBUHIKQRNDOKCZ-JABDUKPASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18779566 "PubMed citation" is_a: CHEBI:25872 relationship: has_functional_parent CHEBI:10352 is_a: CHEBI:35681 [Term] id: CHEBI:63184 name: 11-oxo-beta-amyrin def: "The pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin." [] synonym: "3beta-hydroxyolean-12-en-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "11-oxo-beta-amyrin" EXACT [UniProt:] synonym: "C30H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAIYBGRLWQHDQ-KWRVYEIKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18779566 "PubMed citation" is_a: CHEBI:25872 relationship: has_functional_parent CHEBI:10352 is_a: CHEBI:36130 [Term] id: CHEBI:62458 name: sophoradiol def: "A pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13." [] synonym: "(3beta,22beta)-olean-12-ene-3,22-diol" RELATED [IUPAC:] synonym: "sophoradiol" EXACT [UniProt:] synonym: "olean-12-ene-3beta,22beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGUWBQDYDXBNS-FVFJQADASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3039227 "Reaxys Registry Number" xref: ChemIDplus:6822-47-5 "CAS Registry Number" xref: CiteXplore:12951488 "PubMed citation" xref: MetaCyc:CPD-7609 "MetaCyc" xref: CiteXplore:16478469 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:35681 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:10213 name: alpha-amyrin def: "A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group." [] synonym: "viminalol" RELATED [ChemIDplus:] synonym: "alpha-amyrin" EXACT [UniProt:] synonym: "alpha-Amyrin" EXACT [KEGG COMPOUND:] synonym: "alpha-amyrine" RELATED [ChemIDplus:] synonym: "urs-12-ene-3beta-ol" RELATED [ChEBI:] synonym: "4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol" RELATED [ChEBI:] synonym: "alpha-amyrenol" RELATED [ChemIDplus:] synonym: "5alpha-urs-12-en-3beta-ol" RELATED [ChEBI:] synonym: "(3beta)-urs-12-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSLPMRQHCOLESF-SFMCKYFRSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8250 "MetaCyc" xref: CiteXplore:10848960 "PubMed citation" xref: ChemIDplus:638-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C08615 "KEGG COMPOUND" xref: Reaxys:1916550 "Reaxys Registry Number" xref: CiteXplore:19488928 "PubMed citation" xref: KEGG COMPOUND:638-95-9 "CAS Registry Number" xref: CiteXplore:18129592 "PubMed citation" xref: CiteXplore:15626726 "PubMed citation" xref: CiteXplore:21575133 "PubMed citation" xref: LIPID MAPS:LMPR0106170001 "LIPID MAPS instance" xref: CiteXplore:15659316 "PubMed citation" xref: ChEMBL:544195 "ChEMBL COMPOUND" is_a: CHEBI:25872 is_a: CHEBI:35681 relationship: has_parent_hydride CHEBI:35711 [Term] id: CHEBI:18917 name: 1,3-dichloro-2-propanol alt_id: CHEBI:34059 def: "A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose." [] synonym: "1,3-dichloro-2-hydroxypropane" RELATED [ChemIDplus:] synonym: "alpha,gamma-dichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "HOCH(CH2Cl)2" RELATED [ChEBI:] synonym: "alpha-dichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dichloroisopropyl alcohol" RELATED [ChemIDplus:] synonym: "1,3-dichloroisopropanol" RELATED [ChemIDplus:] synonym: "2-chloro-1-(chloromethyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "sym-glycerol dichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dichloro-1,3-dideoxyglycerol" RELATED [ChEBI:] synonym: "glycerol 1,3-dichlorohydrin" RELATED [ChemIDplus:] synonym: "1,3-dichloropropan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dichlorohydrin" RELATED [ChemIDplus:] synonym: "1,3-dichloropropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "sym-dichloroisopropyl alcohol" RELATED [ChemIDplus:] synonym: "1,3-DCP" RELATED [ChEBI:] synonym: "C3H6Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCl)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEWLEGDTCGBNGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0018 "UM-BBD compID" xref: NIST Chemistry WebBook:96-23-1 "CAS Registry Number" xref: Patent:RU2263656 "Patent" xref: CiteXplore:20113855 "PubMed citation" xref: CiteXplore:12110283 "PubMed citation" xref: CiteXplore:19731046 "PubMed citation" xref: Reaxys:1732063 "Reaxys Registry Number" xref: ChemIDplus:96-23-1 "CAS Registry Number" xref: CiteXplore:17524555 "PubMed citation" xref: CiteXplore:19047007 "PubMed citation" xref: ChEMBL:587720 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14399 "KEGG COMPOUND" xref: KEGG COMPOUND:96-23-1 "CAS Registry Number" is_a: CHEBI:35681 is_a: CHEBI:36683 relationship: has_role CHEBI:48356 relationship: has_role CHEBI:50684 [Term] id: CHEBI:63104 name: 1,1,1,3,3,3-hexafluoropropan-2-ol def: "An organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine." [] synonym: "Hexafluoro-2-propanol" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-Hexafluoroisopropanol" RELATED [ChemIDplus:] synonym: "hexafluoroisopropanol" RELATED [SUBMITTER:] synonym: "2,2,2-Trifluoro-1-(trifluoromethyl)ethanol" RELATED [ChemIDplus:] synonym: "hexafluoroisopropyl alcohol" RELATED [SUBMITTER:] synonym: "2H-Hexafluoroisopropanol" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-Hexafluoroisopropyl alcohol" RELATED [ChemIDplus:] synonym: "Bis(trifluoromethyl)methanol" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-hexafluoropropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1,3,3,3-Hexafluoro-2-propanol" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-Hexafluoro-2-hydroxypropane" RELATED [NIST Chemistry WebBook:] synonym: "HFIP" RELATED [SUBMITTER:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "OC(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEAHWXPCBROCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:920-66-1 "CAS Registry Number" xref: SUBMITTER:920-66-1 "CAS Registry Number" xref: NIST Chemistry WebBook:920-66-1 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:35681 relationship: has_functional_parent CHEBI:17824 [Term] id: CHEBI:63464 name: alpha-seco-amyrin def: "A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group." [] synonym: "alpha-seco-amyrin" EXACT [UniProt:] synonym: "(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8,14-secoursa-7,13-diene-3beta-ol" RELATED [IUBMB:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMTRRCREWLAQBX-CHJNBIAGSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17263431 "PubMed citation" xref: Reaxys:10736242 "Reaxys Registry Number" is_a: CHEBI:36615 is_a: CHEBI:35681 [Term] id: CHEBI:63462 name: glutinol def: "A pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position." [] synonym: "glutinol" EXACT [UniProt:] synonym: "3beta-hydroxy-D:B-friedoolean-5-ene" RELATED [ChEBI:] synonym: "3beta-hydroxyglutin-5-ene" RELATED [ChEBI:] synonym: "glutin-5-en-3beta-ol" RELATED [ChEBI:] synonym: "(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFSACQSILLSUII-ISSAZSKYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545226 "ChEMBL COMPOUND" xref: SUBMITTER:20610397 "PubMed citation" xref: MetaCyc:CPD-13048 "MetaCyc" xref: Reaxys:2339451 "Reaxys Registry Number" is_a: CHEBI:25872 is_a: CHEBI:35681 [Term] id: CHEBI:63467 name: delta-amyrin def: "A pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group." [] synonym: "olean-13(18)-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta)-olean-13(18)-en-3-ol" RELATED [IUPAC:] synonym: "delta-amyrin" EXACT [UniProt:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCIRBSYAYKMEF-YDPPSCFKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19695573 "PubMed citation" xref: Reaxys:2569379 "Reaxys Registry Number" xref: SUBMITTER:21059824 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:35681 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:63466 name: beta-seco-amyrin def: "A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group." [] synonym: "(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-seco-amyrin" EXACT [UniProt:] synonym: "8,14-secooleana-7,13-diene-3beta-ol" RELATED [SUBMITTER:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVMWOSNBDNNUBA-NBANTFJXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10734072 "Reaxys Registry Number" xref: SUBMITTER:17263431 "PubMed citation" is_a: CHEBI:36615 is_a: CHEBI:35681 [Term] id: CHEBI:63553 name: 2-hydroxy-1-phenyl-1-propanone def: "An alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent." [] synonym: "2-hydroxy-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypropiophenone" RELATED [ChemIDplus:] synonym: "alpha-hydroxypropiophenone" RELATED [ChEBI:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLVPRARCUSRDNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11796169 "PubMed citation" xref: Reaxys:2042763 "Reaxys Registry Number" xref: ChemIDplus:5650-40-8 "CAS Registry Number" is_a: CHEBI:52396 is_a: CHEBI:26292 relationship: has_functional_parent CHEBI:425902 is_a: CHEBI:35681 [Term] id: CHEBI:63681 name: [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol def: "An organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4." [] synonym: "alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol" RELATED [ChEBI:] synonym: "alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol" RELATED [ChemIDplus:] synonym: "[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16F6N2O" RELATED FORMULA [ChEBI:] synonym: "OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEQGYMUWCZPDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:151162 "ChEMBL COMPOUND" xref: Reaxys:766168 "Reaxys Registry Number" xref: ChemIDplus:49752-90-1 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:26151 is_a: CHEBI:26513 is_a: CHEBI:35681 [Term] id: CHEBI:63684 name: (+)-(11R,2'S)-erythro-mefloquine def: "An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown." [] synonym: "(+)-mefloquine" RELATED [ChemIDplus:] synonym: "[(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol" RELATED [ChEBI:] synonym: "(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16F6N2O" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEQGYMUWCZPDN-SWLSCSKDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:766169 "Reaxys Registry Number" xref: ChEMBL:527978 "ChEMBL COMPOUND" xref: ChemIDplus:51688-68-7 "CAS Registry Number" is_a: CHEBI:63681 relationship: has_role CHEBI:38068 relationship: is_enantiomer_of CHEBI:63687 [Term] id: CHEBI:63609 name: mefloquine alt_id: CHEBI:6718 def: "A racemate composed of (+)-(11R,2'S)- and (-)-(11S,2'R)-enantiomers of mefloquine. An antimalarial agent which acts as a blood schizonticide; its mechanism of action is unknown." [] synonym: "Racemic mefloquine" RELATED [ChemIDplus:] synonym: "[DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)]-4-quinolinemethanol" RELATED [ChemIDplus:] synonym: "mefloquine" RELATED INN [KEGG DRUG:] synonym: "rac--(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "mefloquinum" RELATED INN [ChemIDplus:] synonym: "[(R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol" RELATED [ChEBI:] synonym: "mefloquina" RELATED INN [ChemIDplus:] xref: KEGG DRUG:D04895 "KEGG DRUG" xref: CiteXplore:22233563 "PubMed citation" xref: CiteXplore:22246492 "PubMed citation" xref: CiteXplore:22245668 "PubMed citation" xref: Reaxys:5306591 "Reaxys Registry Number" xref: ChemIDplus:53230-10-7 "CAS Registry Number" xref: Wikipedia:Mefloquine "Wikipedia" xref: CiteXplore:22223333 "PubMed citation" xref: CiteXplore:22236373 "PubMed citation" xref: CiteXplore:22232280 "PubMed citation" xref: CiteXplore:22006004 "PubMed citation" xref: CiteXplore:21118921 "PubMed citation" xref: DrugBank:DB00358 "DrugBank" xref: CiteXplore:21861987 "PubMed citation" xref: CiteXplore:22217970 "PubMed citation" xref: CiteXplore:21853223 "PubMed citation" xref: KEGG COMPOUND:C07633 "KEGG COMPOUND" xref: KEGG COMPOUND:53230-10-7 "CAS Registry Number" is_a: CHEBI:60911 relationship: has_role CHEBI:38068 relationship: has_part CHEBI:63684 relationship: has_part CHEBI:63687 [Term] id: CHEBI:63687 name: (-)-(11S,2'R)-erythro-mefloquine def: "An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown." [] synonym: "[(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol" RELATED [ChEBI:] synonym: "(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Mefloquine" RELATED [ChemIDplus:] synonym: "C17H16F6N2O" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEQGYMUWCZPDN-DOMZBBRYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51742-87-1 "CAS Registry Number" xref: ChEMBL:403542 "ChEMBL COMPOUND" xref: Reaxys:5629059 "Reaxys Registry Number" is_a: CHEBI:63681 relationship: has_role CHEBI:38068 relationship: is_enantiomer_of CHEBI:63684 [Term] id: CHEBI:63691 name: methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate def: "A beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group." [] synonym: "methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 7-{3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoate" RELATED [IUPAC:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC(C)(O)C\\C=C\\C1C(O)CC(=O)C1CCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLOPKGSLYJEMD-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:26878 is_a: CHEBI:35681 is_a: CHEBI:55380 is_a: CHEBI:3992 [Term] id: CHEBI:63695 name: (11R,16S)-misoprostol def: "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol." [] synonym: "(16S)-15-deoxy--16-hydroxy-16-methyl-PGE1 methyl ester" RELATED [ChEBI:] synonym: "methyl 11R,16S-dihydroxy-16-methyl-9-oxoprost-13E-en-1-oate" RELATED [ChEBI:] synonym: "methyl (11alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLOPKGSLYJEMD-YCVNZHGXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6092906 "Reaxys Registry Number" is_a: CHEBI:63691 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:50691 relationship: is_enantiomer_of CHEBI:63698 [Term] id: CHEBI:63610 name: misoprostol alt_id: CHEBI:6952 def: "A diastereoisomeric mixture composed of approximately equal amounts of a double racemate of four of the sixteen possible diastereoisomers of methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that is racemic prostaglandin E1 which is lacking the hydroxy group at position 15, but which has an additional hydroxy group at position 16. It is a synthetic prostaglandin E1 analogue, used in the treatment of gastric and duodenal ulcers. A weak abortifacient, it is also used for cervical ripening prior to surgical termination of pregnancy. The (11R,16S)-diastereoisomer is the pharmacologically active form." [] synonym: "Arthrotec" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-methyl (1R,2R,3R)-3-hydroxy-2-((E)-(4RS)-4-hydroxy-4-methyl-1-octenyl)-5-oxocyclopentaneheptanoate" RELATED [ChemIDplus:] synonym: "misoprostolum" RELATED INN [ChemIDplus:] synonym: "Cytotec" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(11-alpha,13E)-(+-)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl (+-)-11-alpha,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" RELATED [ChemIDplus:] synonym: "misoprostol" RELATED INN [ChemIDplus:] xref: CiteXplore:18690850 "PubMed citation" xref: Patent:BE827127 "Patent" xref: Reaxys:4155643 "Reaxys Registry Number" xref: CiteXplore:19740175 "PubMed citation" xref: KEGG DRUG:59122-46-2 "CAS Registry Number" xref: Patent:US3965143 "Patent" xref: CiteXplore:10945193 "PubMed citation" xref: KEGG DRUG:D00419 "KEGG DRUG" xref: DrugBank:DB00929 "DrugBank" xref: CiteXplore:1417145 "PubMed citation" xref: Wikipedia:Misoprostol "Wikipedia" xref: CiteXplore:10949752 "PubMed citation" xref: CiteXplore:3080288 "PubMed citation" xref: ChemIDplus:59122-46-2 "CAS Registry Number" xref: CiteXplore:2109814 "PubMed citation" xref: CiteXplore:11136959 "PubMed citation" is_a: CHEBI:60915 relationship: has_part CHEBI:63695 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:50691 relationship: has_part CHEBI:63698 relationship: has_part CHEBI:63700 relationship: has_part CHEBI:63705 [Term] id: CHEBI:63698 name: (11S,16R)-misoprostol def: "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol." [] synonym: "methyl (8beta,11beta,12alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLOPKGSLYJEMD-MROOUZHLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7909809 "Reaxys Registry Number" is_a: CHEBI:63691 relationship: is_enantiomer_of CHEBI:63695 [Term] id: CHEBI:63700 name: (11S,16S)-misoprostol def: "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol." [] synonym: "methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLOPKGSLYJEMD-MGUNLYMFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7909810 "Reaxys Registry Number" is_a: CHEBI:63691 relationship: is_enantiomer_of CHEBI:63705 [Term] id: CHEBI:63705 name: (11R,16R)-misoprostol def: "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol." [] synonym: "methyl (11alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLOPKGSLYJEMD-ULZKJYGBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6092904 "Reaxys Registry Number" is_a: CHEBI:63691 relationship: is_enantiomer_of CHEBI:63700 [Term] id: CHEBI:63712 name: baruol def: "A tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes." [] synonym: "D:B-friedobaccharan-5,21-dien-3-ol" RELATED [ChEBI:] synonym: "baruol" EXACT [UniProt:] synonym: "(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJJAVFWIAXATMT-KNUFMLCHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10308 "MetaCyc" xref: Reaxys:9820201 "Reaxys Registry Number" xref: SUBMITTER:17705488 "PubMed citation" is_a: CHEBI:26893 is_a: CHEBI:35681 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63702 name: avermitilol def: "A carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer)." [] synonym: "avermitilol" EXACT [UniProt:] synonym: "(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyldecahydro-1H-cyclopropa[a]naphthalen-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGPPSRDEKNCLT-CDWXYHGHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20536237 "PubMed citation" xref: Reaxys:20690614 "Reaxys Registry Number" xref: CiteXplore:21322615 "PubMed citation" is_a: CHEBI:26658 is_a: CHEBI:38032 is_a: CHEBI:35681 [Term] id: CHEBI:63800 name: 4-hydroxydebrisoquin def: "An isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively." [] synonym: "4-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-4-hydroxy-2(1H)-Isoquinolinecarboximidamide" RELATED [HMDB:] synonym: "C10H13N3O" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N1CC(O)c2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AKFURXZANOMQBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1191580 "ChEMBL COMPOUND" xref: Reaxys:1533392 "Reaxys Registry Number" xref: ChemIDplus:59333-79-8 "CAS Registry Number" xref: HMDB:HMDB06468 "HMDB" is_a: CHEBI:35359 is_a: CHEBI:24922 is_a: CHEBI:35681 relationship: has_role CHEBI:25212 [Term] id: CHEBI:63893 name: 8-hydroxy-alpha-humulene def: "A sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8)." [] synonym: "(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-hydroxy-alpha-humulene" RELATED [UniProt:] synonym: "zerumbol" RELATED [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\C(O)\\C(C)=C\\CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=NLCQRJBYGGWZRQ-SKTNYSRSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2262343 "Reaxys Registry Number" xref: ChEMBL:800045 "ChEMBL COMPOUND" xref: SUBMITTER:21668645 "PubMed citation" is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36523 is_a: CHEBI:35681 [Term] id: CHEBI:63902 name: (+)-thujan-3-ol def: "A thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration." [] synonym: "(1R,3R,4S,5S)-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-Thujol" RELATED [ChemIDplus:] synonym: "(1R,3R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol" RELATED [IUPAC:] synonym: "(+)-thujan-3-ol" EXACT [UniProt:] synonym: "(1R,3R,4S,5S)-4-methyl-1(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZVXRFMREAADPP-AXTSPUMRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3284-85-3 "CAS Registry Number" is_a: CHEBI:50041 is_a: CHEBI:35681 [Term] id: CHEBI:64060 name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol def: "An N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types." [] synonym: "BRL15572" RELATED [ChEBI:] synonym: "BRL 15572" RELATED [ChEBI:] synonym: "3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H27ClN2O" RELATED FORMULA [ChEBI:] synonym: "OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJHCTHPYUOXOGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9004321 "Reaxys Registry Number" xref: CiteXplore:19837141 "PubMed citation" xref: CiteXplore:20863828 "PubMed citation" xref: CiteXplore:19182382 "PubMed citation" xref: CiteXplore:11750791 "PubMed citation" xref: CiteXplore:19721332 "PubMed citation" xref: CiteXplore:19014464 "PubMed citation" xref: CiteXplore:21699915 "PubMed citation" xref: CiteXplore:21473863 "PubMed citation" xref: CiteXplore:11172936 "PubMed citation" xref: ChEMBL:634611 "ChEMBL COMPOUND" xref: CiteXplore:20385119 "PubMed citation" xref: CiteXplore:11249960 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:36683 is_a: CHEBI:35681 relationship: has_role CHEBI:48279 relationship: is_conjugate_base_of CHEBI:64059 [Term] id: CHEBI:64397 name: asperfuranone def: "A member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy grops, at position 5 by a methyl group and at position 1 by a 2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach." [] synonym: "(5S,6R)-1-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-5,6-dihydroxy-5-methyl-6,7-dihydro-2-benzofuran-4(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O5" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)\\C=C(C)\\C=C\\C(=O)c1occ2C(=O)[C@@](C)(O)[C@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3/b7-6+,12-8+/t11-,16+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNGSMORVYUMUDS-BYQFYWKXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20148857 "PubMed citation" xref: CiteXplore:19199437 "PubMed citation" xref: CiteXplore:20952652 "PubMed citation" xref: Reaxys:19447395 "Reaxys Registry Number" is_a: CHEBI:38831 is_a: CHEBI:26878 is_a: CHEBI:35681 is_a: CHEBI:3992 is_a: CHEBI:23824 is_a: CHEBI:26188 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:26619 [Term] id: CHEBI:18869 name: 1,2-bis(4-hydroxyphenyl)-2-propanol is_a: CHEBI:35681 [Term] id: CHEBI:17824 name: propan-2-ol alt_id: CHEBI:8467 alt_id: CHEBI:43588 alt_id: CHEBI:26280 alt_id: CHEBI:14897 def: "A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group." [] synonym: "2-hydroxypropane" RELATED [ChemIDplus:] synonym: "Isopropylalkohol" RELATED [ChEBI:] synonym: "sec-propanol" RELATED [NIST Chemistry WebBook:] synonym: "1-methylethanol" RELATED [ChemIDplus:] synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "IPA" RELATED [NIST Chemistry WebBook:] synonym: "1-methylethyl alcohol" RELATED [ChemIDplus:] synonym: "i-Propylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "i-propanol" RELATED [NIST Chemistry WebBook:] synonym: "isopropyl alcohol" RELATED [ChemIDplus:] synonym: "2-Propanol" RELATED [KEGG COMPOUND:] synonym: "Isopropanol" RELATED [KEGG COMPOUND:] synonym: "Propan-2-ol" EXACT [KEGG COMPOUND:] synonym: "ISOPROPYL ALCOHOL" RELATED [PDBeChem:] synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:ISO-PROPANOL "MetaCyc" xref: ChemIDplus:67-63-0 "CAS Registry Number" xref: Gmelin:1464 "Gmelin Registry Number" xref: DrugBank:DB04402 "DrugBank" xref: HMDB:HMDB00863 "HMDB" xref: ChEMBL:117025 "ChEMBL COMPOUND" xref: Wikipedia:Isopropyl_Alcohol "Wikipedia" xref: NIST Chemistry WebBook:67-63-0 "CAS Registry Number" xref: Reaxys:635639 "Reaxys Registry Number" xref: Beilstein:635639 "Beilstein Registry Number" xref: KEGG COMPOUND:67-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C01845 "KEGG COMPOUND" xref: PDBeChem:IPA "PDBeChem" xref: ChEBI:c0519 "UM-BBD compID" relationship: has_role CHEBI:48356 is_a: CHEBI:35681 [Term] id: CHEBI:41617 name: (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol def: "A morpholine that has formula C15H23NO3." [] synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" RELATED [PDBeChem:] synonym: "C15H23NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMGGHDPXHODHE-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CMZ "PDBeChem" is_a: CHEBI:38785 relationship: has_functional_parent CHEBI:17824 [Term] id: CHEBI:15833 name: sulcatol alt_id: CHEBI:26817 alt_id: CHEBI:9323 alt_id: CHEBI:15133 def: "A secondary alcohol that has formula C8H16O." [] synonym: "6-methylhept-5-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methyl-5-hepten-2-ol" RELATED [ChEBI:] synonym: "6-methylhept-5-en-2-ol" RELATED [ChEBI:] synonym: "6-Methyl-5-hepten-2-ol" RELATED [KEGG COMPOUND:] synonym: "6-Methylhept-5-en-2-ol" RELATED [KEGG COMPOUND:] synonym: "Sulcatol" EXACT [KEGG COMPOUND:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OHEFFKYYKJVVOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4630-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C07288 "KEGG COMPOUND" is_a: CHEBI:35681 [Term] id: CHEBI:26878 name: tertiary alcohol def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." [] synonym: "tertiary alcohols" RELATED [ChEBI:] synonym: "tertiary alcohol" EXACT [ChEBI:] synonym: "C4H7OR3" RELATED FORMULA [ChEBI:] synonym: "OC(C[*])(C[*])C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:45895 name: tert-butanol alt_id: CHEBI:45893 alt_id: CHEBI:26877 def: "A tertiary alcohol that has formula C4H10O." [] synonym: "TERTIARY-BUTYL ALCOHOL" RELATED [PDBeChem:] synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tert-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "t-butyl alchohol" RELATED [NIST Chemistry WebBook:] synonym: "t-Butylalkohol" RELATED [ChEBI:] synonym: "t-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(CH3)3C-OH" RELATED [IUPAC:] synonym: "tert-butanol" EXACT [NIST Chemistry WebBook:] synonym: "trimethylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylmethanol" RELATED [NIST Chemistry WebBook:] synonym: "1,1-dimethylethanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:117024 "ChEMBL COMPOUND" xref: PDBeChem:TBU "PDBeChem" xref: ChemIDplus:75-65-0 "CAS Registry Number" xref: Beilstein:906698 "Beilstein Registry Number" xref: Gmelin:1833 "Gmelin Registry Number" xref: ChEBI:c0516 "UM-BBD compID" xref: NIST Chemistry WebBook:75-65-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30363 is_a: CHEBI:26878 [Term] id: CHEBI:46081 name: fluconazole alt_id: CHEBI:46079 alt_id: CHEBI:5099 def: "A triazole that has formula C13H12F2N6O." [] synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" RELATED [PDBeChem:] synonym: "Elazor" RELATED [ChemIDplus:] synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "Biozolene" RELATED [ChemIDplus:] synonym: "Diflucan" RELATED [ChemIDplus:] synonym: "Triflucan" RELATED [ChemIDplus:] synonym: "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluconazole" EXACT [KEGG DRUG:] synonym: "C13H12F2N6O" RELATED FORMULA [KEGG DRUG:] synonym: "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Fluconazole "Wikipedia" xref: ChEMBL:113758 "ChEMBL COMPOUND" xref: PDBeChem:TPF "PDBeChem" xref: Beilstein:4269710 "Beilstein Registry Number" xref: ChemIDplus:86386-73-4 "CAS Registry Number" xref: KEGG DRUG:D00322 "KEGG DRUG" relationship: has_role CHEBI:35718 is_a: CHEBI:35727 is_a: CHEBI:26878 relationship: has_functional_parent CHEBI:38584 relationship: has_parent_hydride CHEBI:35550 is_a: CHEBI:37143 [Term] id: CHEBI:8448 name: procyclidine def: "A pyrrolidine that has formula C19H29NO." [] synonym: "Tricyclamol" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol" RELATED [ChemIDplus:] synonym: "Procyclidine" EXACT [KEGG COMPOUND:] synonym: "procyclidine" RELATED INN [ChemIDplus:] synonym: "procyclidinum" RELATED INN [WHO MedNet:] synonym: "procyclidine" RELATED INN [WHO MedNet:] synonym: "prociclidina" RELATED INN [WHO MedNet:] synonym: "C19H29NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYDUSKDSKCASEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2891890 "Patent" xref: Patent:US2826590 "Patent" xref: ChemIDplus:77-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C07378 "KEGG COMPOUND" xref: DrugBank:DB00387 "DrugBank" xref: Beilstein:88563 "Beilstein Registry Number" xref: ChEMBL:239241 "ChEMBL COMPOUND" is_a: CHEBI:26878 is_a: CHEBI:38260 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:4638 name: diphenidol def: "A tertiary alcohol that has formula C21H27NO." [] synonym: "Diphenyl(3-(1-piperidyl)propyl)carbinol" RELATED [ChemIDplus:] synonym: "Diphenidol" EXACT [KEGG COMPOUND:] synonym: "difenidol" RELATED INN [ChemIDplus:] synonym: "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "difenidolum" RELATED INN [WHO MedNet:] synonym: "difenidol" RELATED INN [WHO MedNet:] synonym: "alpha,alpha-Diphenyl-1-piperidinebutanol" RELATED [ChemIDplus:] synonym: "difenidol" RELATED INN [WHO MedNet:] synonym: "C21H27NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:972-02-1 "CAS Registry Number" xref: Wikipedia:Diphenidol "Wikipedia" xref: Beilstein:265884 "Beilstein Registry Number" xref: ChEMBL:186466 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06961 "KEGG COMPOUND" xref: Patent:US2411664 "Patent" xref: KEGG DRUG:D03858 "KEGG DRUG" xref: DrugBank:DB01231 "DrugBank" xref: Patent:GB683950 "Patent" is_a: CHEBI:26151 relationship: has_role CHEBI:50919 is_a: CHEBI:26878 [Term] id: CHEBI:53459 name: hydroxycitronellal def: "The product arising from addition of water across the C=C double bond of citonellal." [] synonym: "Citronellal hydrate" RELATED [NIST Chemistry WebBook:] synonym: "7-hydroxy-3,7-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-Dimethyl-7-hydroxyoctanal" RELATED [ChemIDplus:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC(C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPFVBOQKRVRMJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721290 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-75-5 "CAS Registry Number" xref: CiteXplore:8735869 "PubMed citation" xref: ChemIDplus:107-75-5 "CAS Registry Number" is_a: CHEBI:26878 relationship: has_functional_parent CHEBI:47856 [Term] id: CHEBI:59948 name: columbianetin def: "The angular furanocoumarin analogue of the linear furanocoumarin marmesin." [] synonym: "8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-columbianetin" RELATED [ChEBI:] synonym: "8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRAQEMCYCSSHJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1147-29-1 "CAS Registry Number" xref: Beilstein:200954 "Beilstein Registry Number" is_a: CHEBI:26878 is_a: CHEBI:24128 [Term] id: CHEBI:3828 name: (R)-columbianetin def: "The (R)-(-)-enantiomer of columbianetin." [] synonym: "(-)-columbianetin" RELATED [ChEBI:] synonym: "(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:] synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRAQEMCYCSSHJG-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5031046 "Beilstein Registry Number" xref: KEGG COMPOUND:52842-47-4 "CAS Registry Number" xref: KEGG COMPOUND:C09210 "KEGG COMPOUND" xref: Reaxys:5031046 "Reaxys Registry Number" is_a: CHEBI:59948 relationship: is_enantiomer_of CHEBI:437678 [Term] id: CHEBI:437678 name: (S)-columbianetin def: "The (S)-(+)-enantiomer of columbianetin." [] synonym: "(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-columbianetin" RELATED [ChEBI:] synonym: "(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRAQEMCYCSSHJG-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16288865 "PubMed citation" xref: CiteXplore:19098286 "PubMed citation" xref: ChemIDplus:3804-70-4 "CAS Registry Number" xref: Beilstein:17018 "Beilstein Registry Number" is_a: CHEBI:59948 relationship: is_enantiomer_of CHEBI:3828 [Term] id: CHEBI:10217 name: cedrol def: "A cedrane sesquiterpenoid that has formula C15H26O." [] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "Cedrol" EXACT [KEGG COMPOUND:] synonym: "(8R)-cedran-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cedrol" RELATED [NIST Chemistry WebBook:] synonym: "(+)-cedrol" RELATED [ChemIDplus:] synonym: "8betaH-cedran-8-ol" RELATED [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVURIXNDRWRAFU-OGMFBOKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-53-2 "CAS Registry Number" xref: NIST Chemistry WebBook:77-53-2 "CAS Registry Number" xref: Beilstein:2206347 "Beilstein Registry Number" xref: KEGG COMPOUND:77-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C09631 "KEGG COMPOUND" xref: Gmelin:605974 "Gmelin Registry Number" is_a: CHEBI:36745 is_a: CHEBI:26878 [Term] id: CHEBI:52226 name: epi-cedrol def: "The 8S-epimer of cedrol." [] synonym: "(-)-epicedrol" RELATED [ChEBI:] synonym: "(3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol" RELATED [IUPAC:] synonym: "8-epicedrol" RELATED [ChEBI:] synonym: "8-epicedrol" RELATED [SUBMITTER:] synonym: "cedran-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8-epi-cedrol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVURIXNDRWRAFU-MIBAYGRRSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19903-73-2 "CAS Registry Number" xref: Beilstein:3195903 "Beilstein Registry Number" is_a: CHEBI:36745 is_a: CHEBI:26878 [Term] id: CHEBI:4882 name: ethchlorvynol alt_id: CHEBI:119469 def: "Propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists." [] synonym: "3-(beta-chlorovinyl)-1-pentyn-3-ol" RELATED [ChemIDplus:] synonym: "etclorvinol" RELATED INN [ChemIDplus:] synonym: "1-chloro-3-ethylpent-1-en-4-yn-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-chlorovinyl ethyl ethynyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "ethyl beta-chlorovinyl ethynyl carbinol" RELATED [ChemIDplus:] synonym: "ethchlorvynolum" RELATED INN [ChemIDplus:] synonym: "1-chloro-3-ethyl-1-penten-4-yn-3-ol" RELATED [ChemIDplus:] synonym: "ethchlorvynol" RELATED INN [ChemIDplus:] synonym: "1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol" RELATED [ChEMBL:] synonym: "C7H9ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)=CC(O)(CC)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHYJZXQEQOSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113-18-8 "CAS Registry Number" xref: DrugBank:DB00189 "DrugBank" xref: KEGG COMPOUND:113-18-8 "CAS Registry Number" xref: Patent:US2746900 "Patent" xref: KEGG COMPOUND:C07833 "KEGG COMPOUND" xref: NIST Chemistry WebBook:113-18-8 "CAS Registry Number" xref: ChEMBL:7143353 "PubMed citation" is_a: CHEBI:26878 relationship: has_role CHEBI:35717 is_a: CHEBI:36683 is_a: CHEBI:59831 [Term] id: CHEBI:60968 name: presilphiperfolan-8beta-ol def: "A sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group." [] synonym: "(2aS,4aS,5R,7aS,7bR)-1,1,2a,5-tetramethyldecahydro-7bH-cyclopenta[cd]inden-7b-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "presilphiperfolan-8beta-ol" EXACT [UniProt:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCRYDCBITZERMT-FUQNVFFISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19476353 "PubMed citation" is_a: CHEBI:26658 is_a: CHEBI:26878 is_a: CHEBI:51959 [Term] id: CHEBI:61686 name: (+)-epicubenol def: "A carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer)." [] synonym: "(1R,4S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,3,4,5,6,8a-hexahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COGPRPSWSKLKTF-GBJTYRQASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12879 "MetaCyc" xref: Reaxys:6567253 "Reaxys Registry Number" is_a: CHEBI:36785 is_a: CHEBI:26658 is_a: CHEBI:26878 [Term] id: CHEBI:10417 name: beta-eudesmol def: "A carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer)." [] synonym: "beta-selinenol" RELATED [ChemIDplus:] synonym: "beta-Eudesmol" EXACT [KEGG COMPOUND:] synonym: "2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4aR,8aS)-decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol" RELATED [ChEBI:] synonym: "beta-eudesmol" EXACT [UniProt:] synonym: "eudesm-4(14)-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPIMTNSYWYZOC-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:244417 "ChEMBL COMPOUND" xref: KEGG COMPOUND:473-15-4 "CAS Registry Number" xref: Reaxys:5735560 "Reaxys Registry Number" xref: ChemIDplus:473-15-4 "CAS Registry Number" xref: CiteXplore:18242187 "PubMed citation" xref: KEGG COMPOUND:C09664 "KEGG COMPOUND" xref: MetaCyc:CPD-11432 "MetaCyc" is_a: CHEBI:36785 is_a: CHEBI:26878 is_a: CHEBI:62508 relationship: has_role CHEBI:27311 [Term] id: CHEBI:7940 name: patchouli alcohol def: "A carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer)." [] synonym: "(-)-patchoulol" RELATED [ChEBI:] synonym: "patchouli camphor" RELATED [ChEBI:] synonym: "(-)-patchouli alcohol" RELATED [ChEBI:] synonym: "patchoulanol" RELATED [NIST Chemistry WebBook:] synonym: "patchoulic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "[1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "patchoulol" EXACT IUPAC_NAME [IUPAC:] synonym: "Patchouli alcohol" EXACT [KEGG COMPOUND:] synonym: "(-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol" RELATED [ChEBI:] synonym: "(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "patchoulol" RELATED [UniProt:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGHMUJBZYLPWFD-CUZKYEQNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5986-55-0 "CAS Registry Number" xref: ChemIDplus:5986-55-0 "CAS Registry Number" xref: MetaCyc:CPD-11399 "MetaCyc" xref: CiteXplore:20148554 "PubMed citation" xref: KEGG COMPOUND:5986-55-0 "CAS Registry Number" xref: Reaxys:5730219 "Reaxys Registry Number" xref: KEGG COMPOUND:C09705 "KEGG COMPOUND" xref: CiteXplore:3038029 "PubMed citation" is_a: CHEBI:26878 is_a: CHEBI:26658 is_a: CHEBI:38032 [Term] id: CHEBI:50118 name: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan def: "A pterocarpan that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group." [] synonym: "(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "Glyceocarpin" RELATED [KEGG COMPOUND:] synonym: "pterocarpan glyceocarpin" RELATED [ChEBI:] synonym: "(+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan" RELATED [MetaCyc:] synonym: "2-dimethylallylglycinol" RELATED [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXXPRXOVFCNPC-VQTJNVASSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77979-22-7 "CAS Registry Number" xref: Reaxys:7388960 "Reaxys Registry Number" xref: MetaCyc:CPD-4404 "MetaCyc" xref: KEGG COMPOUND:C15509 "KEGG COMPOUND" xref: CiteXplore:10956166 "PubMed citation" relationship: has_functional_parent CHEBI:15649 is_a: CHEBI:33853 is_a: CHEBI:26878 is_a: CHEBI:26377 [Term] id: CHEBI:50036 name: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan def: "A pterocarpan that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group." [] synonym: "(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "4-Dimethylallylglycinol" RELATED [KEGG COMPOUND:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLHMQOCIFRDSNU-VQTJNVASSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15510 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15649 is_a: CHEBI:26377 is_a: CHEBI:33853 is_a: CHEBI:26878 [Term] id: CHEBI:62481 name: (3E)-3,4-didehydrorhodopin def: "A carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond." [] synonym: "(3E)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-3,4-didehydrorhodopin" RELATED [ChEBI:] synonym: "1-hydroxy-3,4-didehydro-1,2-dihydrolycopene" RELATED [ChEBI:] synonym: "(3E)-3,4-dehydrorhodopin" RELATED [ChEBI:] synonym: "all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol" RELATED [ChEBI:] synonym: "(4E,6E,8S,10E,12E,14E,16E,18E,20Z,22Z,24Z,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol" RELATED [IUPAC:] synonym: "3,4-dehydrorhodopin" RELATED [KEGG COMPOUND:] synonym: "(3E)-3,4-didehydrorhodopin" EXACT [UniProt:] synonym: "(3E)-3,4-didehydro-1,2-dihydro-1-hydroxy-psi,psi-carotene" RELATED [ChEBI:] synonym: "C40H56O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNXUITAACINYQG-VWQKURAKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10880364 "PubMed citation" xref: MetaCyc:CPD-12611 "MetaCyc" xref: KEGG COMPOUND:C15874 "KEGG COMPOUND" xref: Reaxys:2024274 "Reaxys Registry Number" xref: CiteXplore:15251462 "PubMed citation" is_a: CHEBI:23045 is_a: CHEBI:26878 [Term] id: CHEBI:35331 name: rhodopin def: "A carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1." [] synonym: "rhodopin" EXACT [ChemIDplus:] synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol" RELATED [IUPAC:] synonym: "1,2-dihydro-1-hydroxylycopene" RELATED [ChEBI:] synonym: "1-hydroxylycopene" RELATED [ChEBI:] synonym: "1-hydroxy-1,2-dihydrolycopene" RELATED [ChEBI:] synonym: "1,2-dihydro-1-hydroxy-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol" RELATED [ChEBI:] synonym: "1,2-dihydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H58O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=CNYVJTJLUKKCGM-RGGGOQHISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730252 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070114 "LIPID MAPS instance" xref: CiteXplore:10880364 "PubMed citation" xref: CiteXplore:20495036 "PubMed citation" xref: CiteXplore:12745254 "PubMed citation" xref: Reaxys:1730252 "Reaxys Registry Number" xref: Patent:CN101368191 "Patent" xref: CiteXplore:901799 "PubMed citation" xref: ChemIDplus:105-92-0 "CAS Registry Number" xref: MetaCyc:CPD-11447 "MetaCyc" xref: Beilstein:1730253 "Beilstein Registry Number" xref: KEGG COMPOUND:C19795 "KEGG COMPOUND" xref: CiteXplore:15251462 "PubMed citation" xref: CiteXplore:18339744 "PubMed citation" xref: CiteXplore:21590288 "PubMed citation" is_a: CHEBI:23045 is_a: CHEBI:26878 [Term] id: CHEBI:63065 name: 1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene def: "A carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions." [] synonym: "1,1',2.2'-tetrahydro-psi,psi-caroten-1,1'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-dihydroxylycopene" RELATED [ChEBI:] synonym: "C40H60O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=FOHPEEJTFCJHNI-FIKDCGPASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12745254 "PubMed citation" xref: Reaxys:1917367 "Reaxys Registry Number" xref: CiteXplore:21590288 "PubMed citation" is_a: CHEBI:23045 is_a: CHEBI:26878 is_a: CHEBI:23824 [Term] id: CHEBI:59685 name: edaxadiene def: "A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar." [] synonym: "3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "nosyberkol" RELATED [ChEBI:] synonym: "isotuberculosinol" RELATED [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBORCBWDUAHAC-AIQOQHTRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19583202 "PubMed citation" xref: CiteXplore:21228491 "PubMed citation" xref: CiteXplore:15568794 "PubMed citation" xref: Reaxys:20769504 "Reaxys Registry Number" xref: CiteXplore:21290071 "PubMed citation" xref: CiteXplore:20462237 "PubMed citation" is_a: CHEBI:59686 relationship: has_role CHEBI:26619 is_a: CHEBI:26878 is_a: CHEBI:36785 [Term] id: CHEBI:63178 name: (13R)-edaxadiene def: "An edaxadiene in which the carbon bearing the hydroxy group has R configuration." [] synonym: "(13R)-nosyberkol" RELATED [ChEBI:] synonym: "(13R)-edaxadiene" EXACT [UniProt:] synonym: "(13R)-isotuberculosinol" RELATED [ChEBI:] synonym: "(3R)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBORCBWDUAHAC-MFHCWRBVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21228491 "PubMed citation" xref: CiteXplore:21290071 "PubMed citation" xref: Reaxys:20452640 "Reaxys Registry Number" is_a: CHEBI:59685 [Term] id: CHEBI:63180 name: (13S)-edaxadiene def: "An edaxadiene in which the carbon bearing the hydroxy group has S configuration." [] synonym: "(13S)-edaxadiene" EXACT [UniProt:] synonym: "(3S)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13S)-nosyberkol" RELATED [ChEBI:] synonym: "(13S)-isotuberculosinol" RELATED [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBORCBWDUAHAC-JQERWDHBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20452639 "Reaxys Registry Number" xref: CiteXplore:21228491 "PubMed citation" xref: CiteXplore:21290071 "PubMed citation" is_a: CHEBI:59685 [Term] id: CHEBI:63196 name: (+)-caryolan-1-ol def: "A carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer)." [] synonym: "(+)-beta-caryophyllene alcohol" RELATED [ChEBI:] synonym: "(+)-caryolan-1-ol" EXACT [UniProt:] synonym: "(1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.0(2,5)]dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUQAYSQLAOJBBC-MXYBEHONSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21693706 "PubMed citation" is_a: CHEBI:26658 is_a: CHEBI:38032 is_a: CHEBI:26878 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63446 name: cubebol def: "A tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene." [] synonym: "(-)-(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol" RELATED [ChEBI:] synonym: "cubebol" EXACT [UniProt:] synonym: "(-)-cubebol" RELATED [ChemIDplus:] synonym: "(3S,3aR,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol" RELATED [ChEBI:] synonym: "cubeb camphor" RELATED [ChemIDplus:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KONGRWVLXLWGDV-BYGOPZEFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP2365070 "Patent" xref: CiteXplore:19691071 "PubMed citation" xref: SUBMITTER:20419721 "PubMed citation" xref: CiteXplore:20063852 "PubMed citation" xref: Patent:US7790426 "Patent" xref: ChemIDplus:23445-02-5 "CAS Registry Number" is_a: CHEBI:26658 is_a: CHEBI:26878 is_a: CHEBI:38032 [Term] id: CHEBI:17580 name: linalool alt_id: CHEBI:1417 alt_id: CHEBI:11712 alt_id: CHEBI:19917 def: "A monoterpenoid that has formula C10H18O." [] synonym: "linalyl alcohol" RELATED [ChemIDplus:] synonym: "3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dimethylocta-2,7-dien-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "beta-linalool" RELATED [NIST Chemistry WebBook:] synonym: "3,7-Dimethylocta-1,6-dien-3-ol" RELATED [KEGG COMPOUND:] synonym: "Linalool" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:78-70-6 "CAS Registry Number" xref: Beilstein:1362385 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102010004 "LIPID MAPS instance" xref: Gmelin:406448 "Gmelin Registry Number" xref: ChEMBL:133135 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03985 "KEGG COMPOUND" xref: KEGG COMPOUND:78-70-6 "CAS Registry Number" xref: ChemIDplus:78-70-6 "CAS Registry Number" is_a: CHEBI:26878 is_a: CHEBI:25409 [Term] id: CHEBI:98 name: (S)-linalool def: "A linalool that has formula C10H18O." [] synonym: "(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(S)-Linalol" RELATED [NIST Chemistry WebBook:] synonym: "(3S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(S)-(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(S)-linalool" EXACT [UniProt:] synonym: "(3S)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC[C@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-90-9 "CAS Registry Number" xref: NIST Chemistry WebBook:126-90-9 "CAS Registry Number" xref: Beilstein:1721486 "Beilstein Registry Number" xref: KEGG COMPOUND:C11389 "KEGG COMPOUND" xref: KEGG COMPOUND:126-90-9 "CAS Registry Number" is_a: CHEBI:17580 relationship: is_enantiomer_of CHEBI:28 [Term] id: CHEBI:28 name: (R)-linalool def: "A linalool that has formula C10H18O." [] synonym: "(R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(3R)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(-)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11388 "KEGG COMPOUND" xref: ChemIDplus:126-91-0 "CAS Registry Number" xref: LIPID MAPS:LMPR0102010013 "LIPID MAPS instance" xref: KEGG COMPOUND:126-91-0 "CAS Registry Number" xref: Beilstein:4290982 "Beilstein Registry Number" xref: Beilstein:1721487 "Beilstein Registry Number" xref: ChEMBL:498941 "ChEMBL COMPOUND" is_a: CHEBI:17580 relationship: is_enantiomer_of CHEBI:98 [Term] id: CHEBI:33853 name: phenols alt_id: CHEBI:13664 alt_id: CHEBI:2857 alt_id: CHEBI:25969 alt_id: CHEBI:13825 def: "Compounds having one or more hydroxy groups attached to a benzene or other arene ring." [] synonym: "arenols" RELATED [IUPAC:] synonym: "phenols" EXACT IUPAC_NAME [IUPAC:] synonym: "Aryl alcohol" RELATED [KEGG COMPOUND:] synonym: "aryl alcohol" RELATED [UniProt:] xref: KEGG COMPOUND:C15584 "KEGG COMPOUND" xref: MetaCyc:Aryl-Alcohol "MetaCyc" is_a: CHEBI:33822 [Term] id: CHEBI:34440 name: 4-nonylphenol def: "A phenol which is para-substituted with a nonyl group." [] synonym: "para Nonyl phenol" RELATED [NIST Chemistry WebBook:] synonym: "p-n-Nonylphenol" RELATED [ChemIDplus:] synonym: "p-Nonylphenol" RELATED [KEGG COMPOUND:] synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-n-Nonylphenol" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14550 "KEGG COMPOUND" xref: KEGG COMPOUND:104-40-5 "CAS Registry Number" xref: ChemIDplus:104-40-5 "CAS Registry Number" xref: Reaxys:2047450 "Reaxys Registry Number" xref: ChEMBL:352564 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:104-40-5 "CAS Registry Number" xref: CiteXplore:21823570 "PubMed citation" xref: CiteXplore:22133150 "PubMed citation" is_a: CHEBI:33853 [Term] id: CHEBI:25962 name: phenanthrol synonym: "phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthrols" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:30774-95-9 "CAS Registry Number" is_a: CHEBI:25961 is_a: CHEBI:33853 [Term] id: CHEBI:27528 name: 1-phenanthrol alt_id: CHEBI:19081 alt_id: CHEBI:667 def: "A phenanthrol that has formula C14H10O." [] synonym: "1-hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "phenanthren-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenanthrenol" RELATED [ChemIDplus:] synonym: "1-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTBXZWADMKOZQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1869717 "Beilstein Registry Number" xref: ChemIDplus:2433-56-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2433-56-9 "CAS Registry Number" xref: ChEBI:c0450 "UM-BBD compID" xref: KEGG COMPOUND:2433-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C11432 "KEGG COMPOUND" is_a: CHEBI:25962 [Term] id: CHEBI:19082 name: 1-phenanthryl beta-D-glucoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." [] synonym: "1-Phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "phenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYTFSXYZAYHCOC-OUUBHVDSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:27528 [Term] id: CHEBI:19760 name: 2-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "phenanthren-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "2-phenanthrenol" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPWLZGITFNGGKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0525 "UM-BBD compID" is_a: CHEBI:25962 [Term] id: CHEBI:20184 name: 3-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "3-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "phenanthren-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenanthrenol" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGPOABOEXMDQBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0494 "UM-BBD compID" xref: UM-BBD:605-87-8 "CAS Registry Number" is_a: CHEBI:25962 [Term] id: CHEBI:20469 name: 4-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "4-Hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "4-Phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthren-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIMYIUXARJLHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0493 "UM-BBD compID" xref: ChemIDplus:7651-86-7 "CAS Registry Number" is_a: CHEBI:25962 [Term] id: CHEBI:28820 name: 9-phenanthrol alt_id: CHEBI:20829 alt_id: CHEBI:2334 def: "A phenanthrol that has formula C14H10O." [] synonym: "9-phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthren-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Hydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "9-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZKIUEHLEXLYKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:484-17-3 "CAS Registry Number" xref: NIST Chemistry WebBook:484-17-3 "CAS Registry Number" xref: ChEBI:c0454 "UM-BBD compID" xref: KEGG COMPOUND:C11430 "KEGG COMPOUND" xref: KEGG COMPOUND:484-17-3 "CAS Registry Number" is_a: CHEBI:25962 [Term] id: CHEBI:20830 name: 9-phenanthryl beta-D-glucopyranoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." [] synonym: "phenanthren-9-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Phenanthryl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKDYWXQSYKUST-OUUBHVDSSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0496 "UM-BBD compID" is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:28820 [Term] id: CHEBI:24727 name: hydroxynaphthalene is_a: CHEBI:25477 is_a: CHEBI:33853 [Term] id: CHEBI:23783 name: naphthalenediols is_a: CHEBI:24727 [Term] id: CHEBI:28516 name: 1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:501 alt_id: CHEBI:18888 def: "A naphthalenediol that has formula C10H10O2." [] synonym: "1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:] synonym: "1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=Cc2ccccc2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2045863 "Beilstein Registry Number" xref: ChemIDplus:7234-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C06205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17435 relationship: has_parent_hydride CHEBI:38142 is_a: CHEBI:23783 [Term] id: CHEBI:15561 name: cis-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:23271 alt_id: CHEBI:23265 alt_id: CHEBI:12789 alt_id: CHEBI:10458 synonym: "cis-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "rel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-rel- 1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "cis-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [UM-BBD:] synonym: "cis-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:10079827 "Beilstein Registry Number" xref: UM-BBD:c0334 "UM-BBD compID" xref: ChemIDplus:31966-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" is_a: CHEBI:28516 [Term] id: CHEBI:44343 name: (1R,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:10826 alt_id: CHEBI:44340 def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE" RELATED [PDBeChem:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" xref: Beilstein:1909468 "Beilstein Registry Number" xref: PDBeChem:NDH "PDBeChem" is_a: CHEBI:15561 relationship: is_enantiomer_of CHEBI:38139 [Term] id: CHEBI:38139 name: (1S,2R)-1,2-dihydronaphthalene-1,2-diol def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1S,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5377369 "Beilstein Registry Number" is_a: CHEBI:15561 relationship: is_enantiomer_of CHEBI:44343 [Term] id: CHEBI:27039 name: trans-1,2-dihydronaphthalene-1,2-diol synonym: "(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3197796 "Beilstein Registry Number" xref: ChemIDplus:771-16-4 "CAS Registry Number" is_a: CHEBI:28516 [Term] id: CHEBI:38140 name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1366285 "Beilstein Registry Number" is_a: CHEBI:27039 relationship: is_enantiomer_of CHEBI:28809 [Term] id: CHEBI:28809 name: (1S,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:159 def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1S,2S)-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [ChEBI:] synonym: "(1S,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1909467 "Beilstein Registry Number" xref: KEGG COMPOUND:C04514 "KEGG COMPOUND" is_a: CHEBI:27039 relationship: is_enantiomer_of CHEBI:38140 [Term] id: CHEBI:23269 name: cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:23267 name: cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:38136 name: 8-methylnaphthalene-1,2-diol alt_id: CHEBI:18892 alt_id: CHEBI:34051 def: "A methylnaphthalene that has formula C11H10O2." [] synonym: "8-methylnaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc2ccc(O)c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KYYXBLAPBDWXFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0715 "UM-BBD compID" xref: KEGG COMPOUND:C14084 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17435 is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:23266 name: cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene is_a: CHEBI:24721 is_a: CHEBI:23783 [Term] id: CHEBI:38133 name: naphthalenediol is_a: CHEBI:23783 [Term] id: CHEBI:34063 name: naphthalene-1,4-diol def: "A naphthalenediol that has formula C10H8O2." [] synonym: "1,4-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphthalene-1,4-diol" EXACT [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCILLCXFKWDRMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1307689 "Beilstein Registry Number" xref: ChEMBL:440768 "ChEMBL COMPOUND" xref: Gmelin:240851 "Gmelin Registry Number" xref: KEGG COMPOUND:C14785 "KEGG COMPOUND" xref: KEGG COMPOUND:571-60-8 "CAS Registry Number" xref: NIST Chemistry WebBook:571-60-8 "CAS Registry Number" xref: ChemIDplus:571-60-8 "CAS Registry Number" is_a: CHEBI:38133 [Term] id: CHEBI:6746 name: menadiol def: "A naphthalene-1,4-diol having a methyl substituent at the 2-position." [] synonym: "2-Methylnaphthalene-1,4-diol" RELATED [ChemIDplus:] synonym: "Vitamin K3H2" RELATED [ChemIDplus:] synonym: "Methylnaphthohydroquinone" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthoquinol" RELATED [ChemIDplus:] synonym: "Reduced menadione" RELATED [ChemIDplus:] synonym: "Reduced vitamin K3" RELATED [ChemIDplus:] synonym: "Dihydrovitamin K3" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthohydroquinone" RELATED [ChemIDplus:] synonym: "2-methylnaphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylhydronaphthoquinone" RELATED [ChemIDplus:] synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTLZYDQJHKRMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:481-85-6 "CAS Registry Number" xref: ChemIDplus:481-85-6 "CAS Registry Number" xref: KEGG DRUG:D08175 "KEGG DRUG" xref: Beilstein:1638194 "Beilstein Registry Number" xref: KEGG COMPOUND:481-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C07126 "KEGG COMPOUND" xref: ChEMBL:929331 "ChEMBL COMPOUND" is_a: CHEBI:23783 is_a: CHEBI:25324 relationship: has_functional_parent CHEBI:34063 [Term] id: CHEBI:17435 name: naphthalene-1,2-diol alt_id: CHEBI:14639 alt_id: CHEBI:18895 alt_id: CHEBI:7473 alt_id: CHEBI:49554 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "naphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-naphthohydroquinone" RELATED [UM-BBD:] synonym: "1,2-naphthohydroquinone" RELATED [ChEBI:] synonym: "beta-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "Naphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "1,2-Naphthalenediol" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NXPPAOGUKPJVDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:241000 "Gmelin Registry Number" xref: ChemIDplus:574-00-5 "CAS Registry Number" xref: ChEMBL:440691 "ChEMBL COMPOUND" xref: Beilstein:1908498 "Beilstein Registry Number" xref: NIST Chemistry WebBook:574-00-5 "CAS Registry Number" xref: ChEBI:c0129 "UM-BBD compID" xref: KEGG COMPOUND:574-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C03012 "KEGG COMPOUND" is_a: CHEBI:38133 [Term] id: CHEBI:20697 name: 6-amino-1,2-dihydroxynaphthalene def: "A naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position." [] synonym: "2-amino-5,6-naphthalenediol" RELATED [ChEBI:] synonym: "6-aminonaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(O)c(O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFHXZMIBCZEDPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3089947 "Reaxys Registry Number" xref: UM-BBD:c0757 "UM-BBD compID" relationship: has_functional_parent CHEBI:17435 is_a: CHEBI:23783 is_a: CHEBI:38034 [Term] id: CHEBI:42040 name: naphthalene-1,6-diol alt_id: CHEBI:38134 alt_id: CHEBI:42036 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "2,5-naphthalenediol" RELATED [ChemIDplus:] synonym: "1,6-dihydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxy-1-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthalenediol" RELATED [ChemIDplus:] synonym: "naphthalene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "1,6-DIHYDROXY NAPHTHALENE" RELATED [PDBeChem:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZZQNEVOYIYFPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:440702 "ChEMBL COMPOUND" xref: Beilstein:1939032 "Beilstein Registry Number" xref: Gmelin:563846 "Gmelin Registry Number" xref: NIST Chemistry WebBook:575-44-0 "CAS Registry Number" xref: ChemIDplus:575-44-0 "CAS Registry Number" xref: PDBeChem:DIN "PDBeChem" is_a: CHEBI:38133 [Term] id: CHEBI:38135 name: naphthalene-2,3-diol def: "A naphthalenediol that has formula C10H8O2." [] synonym: "naphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2ccccc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRNGUTKWMSBIBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:440400 "ChEMBL COMPOUND" xref: Beilstein:742375 "Beilstein Registry Number" xref: NIST Chemistry WebBook:92-44-4 "CAS Registry Number" xref: ChemIDplus:92-44-4 "CAS Registry Number" xref: Gmelin:3807 "Gmelin Registry Number" is_a: CHEBI:38133 [Term] id: CHEBI:25392 name: naphthols is_a: CHEBI:24727 [Term] id: CHEBI:29109 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol alt_id: CHEBI:67 alt_id: CHEBI:11085 alt_id: CHEBI:18462 def: "A naphthol that has formula C17H27NO3." [] synonym: "5-[rac-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrobunolol" RELATED [ChemIDplus:] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [ChEBI:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NCC(O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38947-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C04875 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58611 is_a: CHEBI:25392 [Term] id: CHEBI:35682 name: naphthol synonym: "naphthol" EXACT [IUPAC:] synonym: "hydroxynaphthalene" RELATED [ChEBI:] synonym: "naphthalenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1321-67-1 "CAS Registry Number" is_a: CHEBI:25392 [Term] id: CHEBI:10319 name: 1-naphthol def: "A naphthol that has formula C10H8O." [] synonym: "alpha-Naphthol" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthol" EXACT [KEGG COMPOUND:] synonym: "1-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJCVRFUGPWSIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:90-15-3 "CAS Registry Number" xref: KEGG COMPOUND:90-15-3 "CAS Registry Number" xref: Beilstein:1817321 "Beilstein Registry Number" xref: NIST Chemistry WebBook:90-15-3 "CAS Registry Number" xref: Gmelin:69192 "Gmelin Registry Number" xref: ChEMBL:301964 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11714 "KEGG COMPOUND" is_a: CHEBI:35682 [Term] id: CHEBI:10432 name: 2-naphthol def: "A naphthol that has formula C10H8O." [] synonym: "beta-Naphthol" RELATED [KEGG COMPOUND:] synonym: "2-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "2-Naphthol" EXACT [KEGG COMPOUND:] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWAZRIHNYRIHIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:135-19-3 "CAS Registry Number" xref: ChemIDplus:135-19-3 "CAS Registry Number" xref: Beilstein:742134 "Beilstein Registry Number" xref: NIST Chemistry WebBook:135-19-3 "CAS Registry Number" xref: Gmelin:27395 "Gmelin Registry Number" xref: ChEMBL:113336 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11713 "KEGG COMPOUND" relationship: has_role CHEBI:35444 is_a: CHEBI:35682 [Term] id: CHEBI:41282 name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is_a: CHEBI:25392 is_a: CHEBI:46775 [Term] id: CHEBI:43768 name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol is_a: CHEBI:25392 is_a: CHEBI:48737 [Term] id: CHEBI:26925 name: naphthalenetetrol is_a: CHEBI:24727 [Term] id: CHEBI:18365 name: naphthalene-1,3,6,8-tetrol alt_id: CHEBI:11160 alt_id: CHEBI:515 alt_id: CHEBI:18905 def: "A naphthalenetetrol that has formula C10H8O4." [] synonym: "naphthalene-1,3,6,8-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-Tetrahydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Naphthalenetetrol" RELATED [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(O)cc(O)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMKHWMDTMUUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04033 "KEGG COMPOUND" xref: KEGG COMPOUND:18512-30-6 "CAS Registry Number" is_a: CHEBI:26925 [Term] id: CHEBI:27118 name: naphthalenetriol is_a: CHEBI:24727 [Term] id: CHEBI:18393 name: naphthalene-1,3,8-triol alt_id: CHEBI:517 alt_id: CHEBI:11161 alt_id: CHEBI:18907 def: "A naphthalenetriol that has formula C10H8O3." [] synonym: "naphthalene-1,3,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,8-Trihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,3,8-Naphthalenertriol" RELATED [KEGG COMPOUND:] synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(O)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=USWUTUCXLQBQCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01173 "KEGG COMPOUND" is_a: CHEBI:27118 [Term] id: CHEBI:34247 name: 2,6-di-tert-butyl-4-methylphenol def: "A phenol that has formula C15H24O." [] synonym: "Butylated hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-tert-butyl-p-cresol" RELATED [KEGG COMPOUND:] synonym: "Butylhydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "BHT" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Di-t-butyl-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-tert-butyl-4-cresol" RELATED [ChemIDplus:] synonym: "2,6-Bis(1,1-dimethylethyl)-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:138581 "ChEMBL COMPOUND" xref: KEGG COMPOUND:128-37-0 "CAS Registry Number" xref: ChemIDplus:128-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C14693 "KEGG COMPOUND" xref: Beilstein:1911640 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:33853 [Term] id: CHEBI:37507 name: anthracenol synonym: "anthracenols" RELATED [ChEBI:] synonym: "hydroxyanthracenes" RELATED [ChEBI:] is_a: CHEBI:33853 is_a: CHEBI:46955 [Term] id: CHEBI:37088 name: anthrol synonym: "anthrol" EXACT [ChemIDplus:] synonym: "anthracenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71036-28-7 "CAS Registry Number" is_a: CHEBI:37507 [Term] id: CHEBI:40753 name: 9-anthrol alt_id: CHEBI:40747 alt_id: CHEBI:33834 def: "An anthrol that has formula C14H10O." [] synonym: "9-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthranol" RELATED [ChemIDplus:] synonym: "9-anthrol" EXACT [ChemIDplus:] synonym: "anthracen-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-anthranol" RELATED [ChemIDplus:] synonym: "9-anthracenol" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKRYONWZHRJRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ANF "PDBeChem" xref: Gmelin:185412 "Gmelin Registry Number" xref: ChemIDplus:529-86-2 "CAS Registry Number" xref: Beilstein:1869416 "Beilstein Registry Number" is_a: CHEBI:37088 relationship: is_tautomer_of CHEBI:33835 [Term] id: CHEBI:37090 name: 1-anthrol def: "An anthrol that has formula C14H10O." [] synonym: "alpha-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "alpha-anthrol" RELATED [ChemIDplus:] synonym: "anthracen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-anthracenol" RELATED [ChemIDplus:] synonym: "1-anthrol" EXACT [ChemIDplus:] synonym: "1-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUVQKFGNPGZBII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:610-50-4 "CAS Registry Number" xref: Beilstein:1869102 "Beilstein Registry Number" xref: NIST Chemistry WebBook:610-50-4 "CAS Registry Number" is_a: CHEBI:37088 [Term] id: CHEBI:37091 name: 2-anthrol def: "An anthrol that has formula C14H10O." [] synonym: "anthracen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-anthrol" EXACT [ChemIDplus:] synonym: "beta-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "2-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "2-anthranol" RELATED [ChemIDplus:] synonym: "2-anthracenol" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQBWUVWMUXGILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:613-14-9 "CAS Registry Number" xref: ChemIDplus:613-14-9 "CAS Registry Number" xref: Beilstein:1910178 "Beilstein Registry Number" is_a: CHEBI:37088 [Term] id: CHEBI:37508 name: anthracenediol is_a: CHEBI:37507 [Term] id: CHEBI:37505 name: anthracenetriol synonym: "anthracenetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37507 [Term] id: CHEBI:37504 name: anthrarobin def: "An anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions." [] synonym: "anthracene-1,2,10-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,10-anthratriol" RELATED [ChemIDplus:] synonym: "3,4,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthrarobin" EXACT [ChemIDplus:] synonym: "3,4-dihydroxyanthranol" RELATED [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)c3ccccc3cc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZIQWQARHPGHIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:339766 "ChEMBL COMPOUND" xref: ChemIDplus:577-33-3 "CAS Registry Number" xref: ChemIDplus:3531675 "Beilstein Registry Number" is_a: CHEBI:37505 [Term] id: CHEBI:2756 name: anthracene-1,8,9-triol def: "An anthracenetriol that has formula C14H10O3." [] synonym: "1,8,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "Anthralin" RELATED [KEGG COMPOUND:] synonym: "anthracene-1,8,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-dihydroxyanthranol" RELATED [NIST Chemistry WebBook:] synonym: "1,8,9-anthratriol" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-9-anthranol" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2cc3cccc(O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUTJCNNFTOIOGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:480-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C06831 "KEGG COMPOUND" xref: ChemIDplus:480-22-8 "CAS Registry Number" xref: NIST Chemistry WebBook:480-22-8 "CAS Registry Number" xref: ChemIDplus:1976792 "Beilstein Registry Number" xref: ChEMBL:1102950 "ChEMBL COMPOUND" is_a: CHEBI:37505 relationship: is_tautomer_of CHEBI:37510 [Term] id: CHEBI:34914 name: phenolphthalein is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:38085 [Term] id: CHEBI:34303 name: 2-sec-butylphenol def: "A phenol that has formula C10H14O." [] synonym: "2-(butan-2-yl)phenol" RELATED [ChEBI:] synonym: "2-(2-Butyl)phenol" RELATED [ChemIDplus:] synonym: "2-(1-Methylpropyl)phenol" RELATED [KEGG COMPOUND:] synonym: "o-sec-Butylphenol" RELATED [ChemIDplus:] synonym: "2-sec-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFPWHGISWUQOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:89-72-5 "CAS Registry Number" xref: ChemIDplus:89-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C14138 "KEGG COMPOUND" xref: NIST Chemistry WebBook:89-72-5 "CAS Registry Number" xref: ChEMBL:138229 "ChEMBL COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:38506 name: 2-isopropylphenol def: "A phenol that has formula C9H12O." [] synonym: "o-Isopropylphenol" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenol" RELATED [ChemIDplus:] synonym: "o-Hydroxycumene" RELATED [ChemIDplus:] synonym: "2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Cumenol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "C9H12O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBJBYGJVIBWIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:138147 "ChEMBL COMPOUND" xref: ChemIDplus:88-69-7 "CAS Registry Number" xref: Beilstein:1363322 "Beilstein Registry Number" xref: NIST Chemistry WebBook:88-69-7 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:34656 [Term] id: CHEBI:38509 name: 3,5-dimethyl-4-(methylsulfanyl)phenol def: "An aryl sulfide that has formula C9H12OS." [] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)-3,5-dimethylphenol" RELATED [ChemIDplus:] synonym: "4-(Methylthio)-3,5-xylenol" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-(methylthio)phenol" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-xylenol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChEBI:] synonym: "CSc1c(C)cc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFZITGNFAVSKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7379-51-3 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35683 [Term] id: CHEBI:38547 name: 2-isopropoxyphenol def: "An aromatic ether that has formula C9H12O2." [] synonym: "o-Isopropoxyphenol" RELATED [ChemIDplus:] synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1-methylethoxy)phenol" RELATED [IUPAC:] synonym: "C9H12O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4812-20-8 "CAS Registry Number" xref: Beilstein:1937063 "Beilstein Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35618 [Term] id: CHEBI:38570 name: 2,3,5-trimethylphenol def: "A phenol that has formula C9H12O." [] synonym: "2,3,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2,3,5-trimethylbenzene" RELATED [ChemIDplus:] synonym: "Isopseudocumenol" RELATED [ChemIDplus:] synonym: "C9H12O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(C)c(C)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGRAOKJKVGDSFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:697-82-5 "CAS Registry Number" xref: Beilstein:2042210 "Beilstein Registry Number" xref: ChemIDplus:697-82-5 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:34039 [Term] id: CHEBI:38572 name: 3,5-xylenol def: "A phenol that has formula C8H10O." [] synonym: "1,3,5-Xylenol" RELATED [ChemIDplus:] synonym: "Sym-m-xylenol" RELATED [ChemIDplus:] synonym: "3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dmp" RELATED [ChemIDplus:] synonym: "1,5-Dimethyl-3-hyperoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TUAMRELNJMMDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:774117 "Beilstein Registry Number" xref: ChEMBL:421775 "ChEMBL COMPOUND" xref: ChemIDplus:108-68-9 "CAS Registry Number" xref: NIST Chemistry WebBook:108-68-9 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:28488 [Term] id: CHEBI:39839 name: 3,4-xylenol alt_id: CHEBI:39833 alt_id: CHEBI:38575 def: "A phenol that has formula C8H10O." [] synonym: "4,5-Dimethylphenol" RELATED [ChemIDplus:] synonym: "1,2-Dimethyl-4-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3,4-Xylenol" RELATED [ChemIDplus:] synonym: "3,4-DMP" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-1,2-dimethylbenzene" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCOXTKKNXUZSKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:421746 "ChEMBL COMPOUND" xref: Beilstein:1099267 "Beilstein Registry Number" xref: ChemIDplus:95-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-65-8 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:28063 [Term] id: CHEBI:38681 name: 4-(methylsulfanyl)-m-cresol def: "An aryl sulfide that has formula C8H10OS." [] synonym: "Methylthiomethylphenol" RELATED [ChemIDplus:] synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)-m-cresol" RELATED [ChemIDplus:] synonym: "3-Methyl-4-(1-methylthio)phenol" RELATED [ChemIDplus:] synonym: "C8H10OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VKALYYFVKBXHTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1210322 "Beilstein Registry Number" xref: ChemIDplus:3120-74-9 "CAS Registry Number" is_a: CHEBI:35683 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:17231 [Term] id: CHEBI:38688 name: 4-(methylsulfinyl)phenol def: "A sulfoxide that has formula C7H8O2S." [] synonym: "4-(methanesulfinyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQSJUGIZGMDDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1859795 "Beilstein Registry Number" xref: ChemIDplus:14763-64-5 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35813 [Term] id: CHEBI:38856 name: halophenol synonym: "halophenols" RELATED [ChEBI:] synonym: "halophenol" EXACT [ChEBI:] is_a: CHEBI:33853 [Term] id: CHEBI:23150 name: chlorophenol is_a: CHEBI:38856 is_a: CHEBI:36683 [Term] id: CHEBI:23702 name: dichlorophenol is_a: CHEBI:23150 [Term] id: CHEBI:16738 name: 2,4-dichlorophenol alt_id: CHEBI:909 alt_id: CHEBI:19350 alt_id: CHEBI:11440 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,4-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:261170 "Gmelin Registry Number" xref: ChemIDplus:120-83-2 "CAS Registry Number" xref: Beilstein:742467 "Beilstein Registry Number" xref: NIST Chemistry WebBook:120-83-2 "CAS Registry Number" xref: ChEMBL:278714 "ChEMBL COMPOUND" xref: KEGG COMPOUND:120-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C02625 "KEGG COMPOUND" xref: ChEBI:c0289 "UM-BBD compID" is_a: CHEBI:23702 [Term] id: CHEBI:27929 name: 2,5-dichlorophenol alt_id: CHEBI:19377 alt_id: CHEBI:933 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,5-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-DCP" RELATED [KEGG COMPOUND:] synonym: "2,5-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:583-78-8 "CAS Registry Number" xref: ChEMBL:1089076 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:583-78-8 "CAS Registry Number" xref: ChEBI:c0545 "UM-BBD compID" xref: KEGG COMPOUND:C06602 "KEGG COMPOUND" xref: KEGG COMPOUND:583-78-8 "CAS Registry Number" is_a: CHEBI:23702 [Term] id: CHEBI:28457 name: 2,6-dichlorophenol alt_id: CHEBI:946 alt_id: CHEBI:19395 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,6-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "2,6-DCP" RELATED [ChEBI:] synonym: "2,6-dichlorophenol" EXACT [ChEBI:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-65-0 "CAS Registry Number" xref: ChEMBL:135372 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07096 "KEGG COMPOUND" xref: KEGG COMPOUND:87-65-0 "CAS Registry Number" xref: ChEBI:c0329 "UM-BBD compID" is_a: CHEBI:23702 [Term] id: CHEBI:17642 name: pentachlorophenol alt_id: CHEBI:25871 alt_id: CHEBI:7971 alt_id: CHEBI:49821 alt_id: CHEBI:14745 def: "A chlorophenol that has formula C6HCl5O." [] synonym: "2,3,4,5,6-pentachlorophenol" RELATED [NIST Chemistry WebBook:] synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentachlorophenol" EXACT [KEGG COMPOUND:] synonym: "PCP" RELATED [KEGG COMPOUND:] synonym: "PENTACHLOROPHENOL" EXACT [PDBeChem:] synonym: "C6HCl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1285380 "Beilstein Registry Number" xref: ChEMBL:224921 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:87-86-5 "CAS Registry Number" xref: Gmelin:102794 "Gmelin Registry Number" xref: ChemIDplus:87-86-5 "CAS Registry Number" xref: UM-BBD:c0326 "UM-BBD compID" xref: KEGG COMPOUND:C02575 "KEGG COMPOUND" xref: KEGG COMPOUND:87-86-5 "CAS Registry Number" xref: PDBeChem:PCI "PDBeChem" relationship: has_functional_parent CHEBI:47136 relationship: is_conjugate_acid_of CHEBI:58217 is_a: CHEBI:23150 [Term] id: CHEBI:27102 name: trichlorophenols is_a: CHEBI:23150 [Term] id: CHEBI:28520 name: 2,4,5-trichlorophenol alt_id: CHEBI:896 alt_id: CHEBI:19330 alt_id: CHEBI:49904 def: "A trichlorophenol that has formula C6H3Cl3O." [] synonym: "2,4,5-TCP" RELATED [ChemIDplus:] synonym: "2,4,5-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:102425 "Gmelin Registry Number" xref: Beilstein:607569 "Beilstein Registry Number" xref: ChEMBL:278713 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:95-95-4 "CAS Registry Number" xref: ChemIDplus:95-95-4 "CAS Registry Number" xref: KEGG COMPOUND:95-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C07101 "KEGG COMPOUND" xref: ChEBI:c0362 "UM-BBD compID" is_a: CHEBI:27102 [Term] id: CHEBI:28755 name: 2,4,6-trichlorophenol alt_id: CHEBI:19334 alt_id: CHEBI:898 def: "A trichlorophenol that has formula C6H3Cl3O." [] synonym: "1,3,5-Trichloro-2-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-TCP" RELATED [UM-BBD:] synonym: "2,4,6-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:776729 "Beilstein Registry Number" xref: NIST Chemistry WebBook:88-06-2 "CAS Registry Number" xref: Gmelin:3766 "Gmelin Registry Number" xref: ChemIDplus:88-06-2 "CAS Registry Number" xref: ChEMBL:225458 "ChEMBL COMPOUND" xref: ChEBI:c0330 "UM-BBD compID" xref: KEGG COMPOUND:C07098 "KEGG COMPOUND" xref: KEGG COMPOUND:88-06-2 "CAS Registry Number" is_a: CHEBI:27102 [Term] id: CHEBI:38857 name: monochlorophenol synonym: "chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO" RELATED FORMULA [ChEBI:] is_a: CHEBI:23150 [Term] id: CHEBI:38855 name: 3-chlorophenol alt_id: CHEBI:49405 alt_id: CHEBI:30397 alt_id: CHEBI:34330 def: "A monochlorophenol that has formula C6H5ClO." [] synonym: "3-CHLOROPHENOL" EXACT [PDBeChem:] synonym: "m-chlorophenol" RELATED [ChEBI:] synonym: "3-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HORNXRXVQWOLPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:158988 "ChEMBL COMPOUND" xref: PDBeChem:3CH "PDBeChem" xref: Beilstein:1634401 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-43-0 "CAS Registry Number" xref: Gmelin:2880 "Gmelin Registry Number" xref: ChemIDplus:108-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14270 "KEGG COMPOUND" xref: KEGG COMPOUND:108-43-0 "CAS Registry Number" is_a: CHEBI:38857 [Term] id: CHEBI:28078 name: 4-chlorophenol alt_id: CHEBI:1807 alt_id: CHEBI:20340 def: "Phenol substituted at the pare position by a chlorine atom." [] synonym: "p-chlorophenol" RELATED [ChEBI:] synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Parachlorophenol" RELATED [KEGG COMPOUND:] synonym: "p-Chlorophenol" RELATED [KEGG COMPOUND:] synonym: "4-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106-48-9 "CAS Registry Number" xref: ChemIDplus:106-48-9 "CAS Registry Number" xref: Gmelin:2902 "Gmelin Registry Number" xref: ChEMBL:190216 "ChEMBL COMPOUND" xref: Beilstein:507004 "Beilstein Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:C02124 "KEGG COMPOUND" xref: KEGG COMPOUND:106-48-9 "CAS Registry Number" xref: UM-BBD:c0295 "UM-BBD compID" is_a: CHEBI:38857 [Term] id: CHEBI:47083 name: 2-chlorophenol alt_id: CHEBI:47081 alt_id: CHEBI:30398 alt_id: CHEBI:34271 def: "A monochlorophenol that has formula C6H5ClO." [] synonym: "2-CHLOROPHENOL" EXACT [PDBeChem:] synonym: "o-chlorophenol" RELATED [ChEBI:] synonym: "2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "2-Chloro-1-hydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278653 "ChEMBL COMPOUND" xref: PDBeChem:2CH "PDBeChem" xref: ChemIDplus:95-57-8 "CAS Registry Number" xref: Gmelin:2999 "Gmelin Registry Number" xref: Beilstein:1905114 "Beilstein Registry Number" xref: NIST Chemistry WebBook:95-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C14219 "KEGG COMPOUND" is_a: CHEBI:38857 is_a: CHEBI:53291 [Term] id: CHEBI:52049 name: tetrachlorophenol is_a: CHEBI:23150 [Term] id: CHEBI:52048 name: 2,3,5,6-tetrachlorophenol def: "The 2,3,5,6-isomer of tetrachlorophenol" [] synonym: "2,3,5,6-Tetrachlorophenate" RELATED [ChemIDplus:] synonym: "2,3,5,6-Tetrachloro phenol" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4O" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15505 "KEGG COMPOUND" xref: ChEMBL:1130434 "ChEMBL COMPOUND" xref: Beilstein:2049586 "Beilstein Registry Number" xref: NIST Chemistry WebBook:935-95-5 "CAS Registry Number" xref: ChemIDplus:935-95-5 "CAS Registry Number" is_a: CHEBI:52049 relationship: is_conjugate_acid_of CHEBI:59815 [Term] id: CHEBI:33624 name: bromophenol is_a: CHEBI:38856 [Term] id: CHEBI:33625 name: dibromophenol def: "A bromophenol that consists of phenol bearing two bromo substituents at unspecified positions." [] is_a: CHEBI:33624 relationship: has_functional_parent CHEBI:37147 [Term] id: CHEBI:19391 name: 2,6-dibromophenol def: "A dibromophenol that has formula C6H4Br2O." [] synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSIZLKDLDKIHEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1006446 "Gmelin Registry Number" xref: ChEBI:c0533 "UM-BBD compID" xref: NIST Chemistry WebBook:608-33-3 "CAS Registry Number" xref: ChEMBL:281028 "ChEMBL COMPOUND" xref: Beilstein:2043614 "Beilstein Registry Number" xref: ChemIDplus:608-33-3 "CAS Registry Number" is_a: CHEBI:22926 is_a: CHEBI:33625 relationship: has_functional_parent CHEBI:37151 [Term] id: CHEBI:3023 name: benzbromarone def: "A 1-benzofuran that has formula C17H12Br2O3." [] synonym: "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone" RELATED [ChemIDplus:] synonym: "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzbromarone" EXACT [KEGG DRUG:] synonym: "Uroleap (TN)" RELATED [KEGG DRUG:] synonym: "C17H12Br2O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WHQCHUCQKNIQEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01056 "KEGG DRUG" xref: KEGG DRUG:3562-84-3 "CAS Registry Number" xref: ChemIDplus:3562-84-3 "CAS Registry Number" xref: Beilstein:273668 "Beilstein Registry Number" xref: ChEMBL:474182 "ChEMBL COMPOUND" is_a: CHEBI:17087 relationship: has_functional_parent CHEBI:19391 is_a: CHEBI:38830 [Term] id: CHEBI:24863 name: iodophenol synonym: "iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] is_a: CHEBI:38856 is_a: CHEBI:37142 [Term] id: CHEBI:16706 name: 2-iodophenol alt_id: CHEBI:19665 alt_id: CHEBI:1174 alt_id: CHEBI:11602 def: "A 2-halophenol that has formula C6H5IO." [] synonym: "2-Jodphenol" RELATED [ChEBI:] synonym: "o-Jodphenol" RELATED [ChEBI:] synonym: "2-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "2-Iodophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQDJTBPASNJQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:533-58-4 "CAS Registry Number" xref: ChemIDplus:1855300 "Beilstein Registry Number" xref: ChEMBL:475117 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:533-58-4 "CAS Registry Number" xref: Gmelin:406034 "Gmelin Registry Number" xref: KEGG COMPOUND:533-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01874 "KEGG COMPOUND" is_a: CHEBI:53291 is_a: CHEBI:24863 [Term] id: CHEBI:33439 name: 3-iodophenol def: "An iodophenol that has formula C6H5IO." [] synonym: "3-Jodphenol" RELATED [ChemIDplus:] synonym: "3-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxyiodobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-Jodphenol" RELATED [ChEBI:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXTKWBZFNQHAAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2039304 "Beilstein Registry Number" xref: NIST Chemistry WebBook:626-02-8 "CAS Registry Number" xref: ChemIDplus:626-02-8 "CAS Registry Number" xref: ChEMBL:290759 "ChEMBL COMPOUND" is_a: CHEBI:24863 [Term] id: CHEBI:43521 name: 4-iodophenol alt_id: CHEBI:33438 alt_id: CHEBI:43518 def: "An iodophenol that has formula C6H5IO." [] synonym: "4-Jodphenol" RELATED [ChEBI:] synonym: "4-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyphenyl iodide" RELATED [ChemIDplus:] synonym: "p-Jodphenol" RELATED [ChEBI:] synonym: "p-hydroxyiodobenzene" RELATED [ChemIDplus:] synonym: "p-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-IODOPHENOL" EXACT [PDBeChem:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(I)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMDINRNYYEDRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:189885 "ChEMBL COMPOUND" xref: Beilstein:1904544 "Beilstein Registry Number" xref: Gmelin:278758 "Gmelin Registry Number" xref: ChemIDplus:540-38-5 "CAS Registry Number" xref: NIST Chemistry WebBook:540-38-5 "CAS Registry Number" xref: PDBeChem:IOL "PDBeChem" is_a: CHEBI:24863 [Term] id: CHEBI:38852 name: 4-bromo-2-chlorophenol def: "A halophenol that has formula C6H4BrClO." [] synonym: "4-bromo-2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-4-bromophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4BrClO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIBJPUXLAKVICD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042867 "Beilstein Registry Number" xref: ChemIDplus:3964-56-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3964-56-5 "CAS Registry Number" is_a: CHEBI:38856 [Term] id: CHEBI:53291 name: 2-halophenol def: "A halophenol in which the halogen atom is bonded to the carbon atom adjacent to the C-OH group." [] synonym: "2-halophenols" RELATED [ChEBI:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1*" RELATED SMILES [ChEBI:] is_a: CHEBI:38856 [Term] id: CHEBI:38862 name: 4-(methylsulfanyl)phenol def: "An aryl sulfide that has formula C7H8OS." [] synonym: "4-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "p-Hydroxythioanisole" RELATED [NIST Chemistry WebBook:] synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylmercaptophenol" RELATED [ChemIDplus:] synonym: "p-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "C7H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QASBCTGZKABPKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1073-72-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1073-72-9 "CAS Registry Number" xref: Beilstein:2041507 "Beilstein Registry Number" is_a: CHEBI:35683 is_a: CHEBI:33853 [Term] id: CHEBI:38957 name: 4,4'-thiodiphenol def: "A phenol that has formula C12H10O2S." [] synonym: "p,p'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(4-oxyphenyl)sulfide" RELATED [ChemIDplus:] synonym: "4,4'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "C12H10O2S" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(Sc2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWGKEVWFBOUAND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2664-63-3 "CAS Registry Number" xref: Beilstein:2050739 "Beilstein Registry Number" xref: ChemIDplus:2664-63-3 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:38959 [Term] id: CHEBI:39262 name: phenoxyphenol synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:39258 is_a: CHEBI:33853 [Term] id: CHEBI:39261 name: 2-phenoxyphenol def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "2-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "o-phenoxyphenol" RELATED [ChEBI:] synonym: "2-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTZBYPBMTXCSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2417-10-9 "CAS Registry Number" xref: ChEMBL:348063 "ChEMBL COMPOUND" xref: Beilstein:1619022 "Beilstein Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39263 name: 3-phenoxyphenol def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "3-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "m-phenoxyphenol" RELATED [ChemIDplus:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBUCPZGYBSEEHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:713-68-8 "CAS Registry Number" xref: NIST Chemistry WebBook:713-68-8 "CAS Registry Number" xref: ChemIDplus:1869624 "Beilstein Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39273 name: 1,3-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "1,3-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-[1,3-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-diphenoxybenzene" RELATED [ChemIDplus:] synonym: "m-diphenyloxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTNRGGLCSLZOOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3379-38-2 "CAS Registry Number" xref: Gmelin:916723 "Gmelin Registry Number" xref: Beilstein:2054179 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3379-38-2 "CAS Registry Number" is_a: CHEBI:39272 relationship: has_functional_parent CHEBI:39263 [Term] id: CHEBI:39264 name: 4-phenoxyphenol def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "p-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "p-phenoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSBDGXGICLIJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:831-82-3 "CAS Registry Number" xref: ChemIDplus:831-82-3 "CAS Registry Number" xref: ChEMBL:475044 "ChEMBL COMPOUND" xref: Gmelin:604158 "Gmelin Registry Number" xref: Beilstein:2047182 "Beilstein Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39260 name: pyriproxyfen def: "An aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position." [] synonym: "4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether" RELATED [ChemIDplus:] synonym: "Pyriproxyfen" EXACT [ChemIDplus:] synonym: "2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHDHVHZZCFYRSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15969518 "PubMed citation" xref: Reaxys:6932868 "Reaxys Registry Number" xref: KEGG COMPOUND:C18605 "KEGG COMPOUND" xref: CiteXplore:11466738 "PubMed citation" xref: CiteXplore:17582630 "PubMed citation" xref: Patent:GB2140010 "Patent" xref: CiteXplore:15756702 "PubMed citation" xref: Patent:US4751225 "Patent" xref: ChEMBL:1323805 "ChEMBL COMPOUND" xref: KEGG DRUG:D08455 "KEGG DRUG" xref: CiteXplore:17437255 "PubMed citation" xref: ChemIDplus:95737-68-1 "CAS Registry Number" xref: Beilstein:6932868 "Beilstein Registry Number" xref: CiteXplore:11754538 "PubMed citation" xref: Wikipedia:Pyriproxyfen "Wikipedia" xref: CiteXplore:18485359 "PubMed citation" xref: CiteXplore:21036621 "PubMed citation" xref: CiteXplore:17569108 "PubMed citation" relationship: has_role CHEBI:24942 relationship: has_functional_parent CHEBI:39264 is_a: CHEBI:35618 is_a: CHEBI:26421 [Term] id: CHEBI:39271 name: 1,4-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "p-diphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-[1,4-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenoxydiphenyl oxide" RELATED [NIST Chemistry WebBook:] synonym: "hydroquinone diphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "p-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVGPELGZPWDPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3061-36-7 "CAS Registry Number" xref: Gmelin:915882 "Gmelin Registry Number" xref: ChemIDplus:3061-36-7 "CAS Registry Number" xref: Beilstein:2215945 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39264 is_a: CHEBI:39272 [Term] id: CHEBI:34444 name: 4-tert-butylphenol alt_id: CHEBI:117047 def: "Phenol para-substituted with a tert-butyl group." [] synonym: "para-tertiary-butylphenol" RELATED [ChEBI:] synonym: "4-(1,1-Dimethylethyl)phenol" RELATED [ChemIDplus:] synonym: "p-tert-Butylphenol" RELATED [ChemIDplus:] synonym: "4-tert-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "PTBP" RELATED [ChEBI:] synonym: "Butylphen" RELATED [KEGG COMPOUND:] synonym: "4-tert-butylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-t-Butyl phenol" RELATED [ChemIDplus:] synonym: "4-tert-Butyl-phenol" RELATED [ChEMBL:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14200 "KEGG COMPOUND" xref: ChemIDplus:98-54-4 "CAS Registry Number" xref: CiteXplore:8462290 "PubMed citation" xref: KEGG COMPOUND:98-54-4 "CAS Registry Number" xref: Beilstein:1817334 "Beilstein Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:39368 name: halfenprox def: "An aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol." [] synonym: "fubfenprox" RELATED [ChEBI:] synonym: "3-phenoxybenzyl 2-(4-difluorobromomethoxyphenyl)-2-methylpropyl ether" RELATED [ChEBI:] synonym: "2-(4-difluorobromomethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether" RELATED [ChEBI:] synonym: "1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23BrF2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WIFXJBMOTMKRMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111872-58-3 "CAS Registry Number" xref: Reaxys:11404200 "Reaxys Registry Number" relationship: has_role CHEBI:39369 relationship: has_role CHEBI:39351 relationship: has_functional_parent CHEBI:34444 is_a: CHEBI:37141 is_a: CHEBI:35618 is_a: CHEBI:37143 [Term] id: CHEBI:39394 name: 4-(trimethylsilyl)phenol def: "An organosilicon compound that has formula C9H14OSi." [] synonym: "4-(trimethylsilyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Trimethylsilylphenol" RELATED [ChemIDplus:] synonym: "C9H14OSi" RELATED FORMULA [ChemIDplus:] synonym: "C[Si](C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMMEPFDNFYOHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13132-25-7 "CAS Registry Number" xref: Beilstein:2935809 "Beilstein Registry Number" is_a: CHEBI:33853 is_a: CHEBI:25713 [Term] id: CHEBI:39393 name: silafluofen def: "An organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group." [] synonym: "(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H29FO2Si" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HPYNBECUCCGGPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101356924 "Patent" xref: CiteXplore:IND43670552 "Agricola citation" xref: Reaxys:11330565 "Reaxys Registry Number" xref: Patent:CN101606531 "Patent" xref: KEGG COMPOUND:C18412 "KEGG COMPOUND" xref: ChemIDplus:105024-66-6 "CAS Registry Number" xref: CiteXplore:12749190 "PubMed citation" xref: ChEMBL:569663 "ChEMBL COMPOUND" relationship: has_role CHEBI:39351 relationship: has_functional_parent CHEBI:39394 is_a: CHEBI:37143 is_a: CHEBI:25713 is_a: CHEBI:35618 [Term] id: CHEBI:46885 name: 2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole alt_id: CHEBI:43169 alt_id: CHEBI:43085 is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:33853 is_a: CHEBI:46920 [Term] id: CHEBI:45348 name: 3-\{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl\}phenol is_a: CHEBI:46908 is_a: CHEBI:46848 is_a: CHEBI:33853 is_a: CHEBI:46920 [Term] id: CHEBI:39921 name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol is_a: CHEBI:38830 is_a: CHEBI:33853 [Term] id: CHEBI:2760 name: 3,4,5-trimethoxyphenol def: "A phenol that has formula C9H12O4." [] synonym: "Antiarol" RELATED [KEGG COMPOUND:] synonym: "3,4,5-Trimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "3,4,5-trimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTCDZPUMZAZMSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:842931 "ChEMBL COMPOUND" xref: ChemIDplus:642-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C10765 "KEGG COMPOUND" xref: KEGG COMPOUND:642-71-7 "CAS Registry Number" xref: NIST Chemistry WebBook:642-71-7 "CAS Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:40736 name: 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol is_a: CHEBI:48337 is_a: CHEBI:33853 [Term] id: CHEBI:2311 name: Oplophorus luciferin def: "An imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively." [] synonym: "coelenterazine" RELATED [ChEBI:] synonym: "coelenterate luciferin" RELATED [ChEBI:] synonym: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oplophorus luciferin" EXACT [KEGG COMPOUND:] synonym: "C26H21N3O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHIPILPTUVMWQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:902535 "Beilstein Registry Number" xref: MetaCyc:OPLOPHORUS-LUCIFERIN "MetaCyc" xref: KEGG COMPOUND:C15037 "KEGG COMPOUND" relationship: has_role CHEBI:25078 relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:33853 is_a: CHEBI:37847 [Term] id: CHEBI:41487 name: oxidized Oplophorus luciferin alt_id: CHEBI:37849 alt_id: CHEBI:41481 def: "A pyrazine that has formula C25H21N3O3." [] synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H21N3O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJIIERPDFZUYPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:768363 "Beilstein Registry Number" relationship: has_role CHEBI:25747 relationship: has_functional_parent CHEBI:2311 is_a: CHEBI:38314 [Term] id: CHEBI:41738 name: 2-hydroxycoelenterazine is_a: CHEBI:37847 relationship: has_functional_parent CHEBI:2311 [Term] id: CHEBI:16531 name: Renilla luciferin alt_id: CHEBI:12732 alt_id: CHEBI:8804 alt_id: CHEBI:22006 def: "An imidazopyrazine that has formula C26H21N3O2." [] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Renilla luciferin" EXACT [KEGG COMPOUND:] synonym: "renillluciferin" RELATED [ChEBI:] synonym: "C26H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAEGGIFPLJZUOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:renillar luciferin "MetaCyc" xref: Beilstein:768360 "Beilstein Registry Number" xref: KEGG COMPOUND:C00982 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:33853 is_a: CHEBI:37847 relationship: has_role CHEBI:25078 [Term] id: CHEBI:17959 name: oxidized Renilla luciferin alt_id: CHEBI:14712 alt_id: CHEBI:25745 alt_id: CHEBI:7830 def: "A pyrazine that has formula C25H21N3O2." [] synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Renilla luciferin" EXACT [KEGG COMPOUND:] synonym: "C25H21N3O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLNOCHFLWSMEDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03717 "KEGG COMPOUND" is_a: CHEBI:38314 relationship: has_role CHEBI:25747 relationship: has_functional_parent CHEBI:16531 [Term] id: CHEBI:46156 name: (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 is_a: CHEBI:33853 [Term] id: CHEBI:17147 name: 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one alt_id: CHEBI:20541 alt_id: CHEBI:12105 alt_id: CHEBI:2027 def: "A pyridazinone that has formula C10H8ClN3O3." [] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "C10H8ClN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NGWWIKMKDDRAOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04798 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:33853 is_a: CHEBI:26414 [Term] id: CHEBI:40421 name: 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol is_a: CHEBI:38669 is_a: CHEBI:33853 [Term] id: CHEBI:41490 name: 3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino\}phenol is_a: CHEBI:33853 is_a: CHEBI:38338 is_a: CHEBI:38418 [Term] id: CHEBI:39650 name: 3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino\}pyrimidin-4-yl]amino\}-4-methylphenol is_a: CHEBI:33853 is_a: CHEBI:38338 is_a: CHEBI:22715 [Term] id: CHEBI:41583 name: 4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl\}amino)phenol is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:33853 [Term] id: CHEBI:44535 name: (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is_a: CHEBI:38312 is_a: CHEBI:33853 [Term] id: CHEBI:43279 name: 4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol is_a: CHEBI:46884 is_a: CHEBI:38261 is_a: CHEBI:33853 [Term] id: CHEBI:42292 name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:48616 is_a: CHEBI:33853 is_a: CHEBI:48737 [Term] id: CHEBI:855 name: 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol def: "A triazole that has formula C20H15N3O2." [] synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol" RELATED [KEGG COMPOUND:] synonym: "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole" RELATED [ChEBI:] synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "decarboxydeferasirox" RELATED [ChEBI:] synonym: "C20H15N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSVXKCSZMLMPBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4541552 "Beilstein Registry Number" xref: KEGG COMPOUND:C11569 "KEGG COMPOUND" is_a: CHEBI:35727 is_a: CHEBI:33853 [Term] id: CHEBI:44915 name: propofol alt_id: CHEBI:44914 alt_id: CHEBI:8495 def: "A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group." [] synonym: "Diprivan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Rapinovet" RELATED BRAND_NAME [DrugBank:] synonym: "Disoprofol" RELATED BRAND_NAME [DrugBank:] synonym: "propofolum" RELATED [ChemIDplus:] synonym: "propofol" RELATED INN [KEGG DRUG:] synonym: "Disoprivan" RELATED BRAND_NAME [DrugBank:] synonym: "2,6-BIS(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:] synonym: "Disoprofol" RELATED [ChemIDplus:] synonym: "2,6-bis(1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "Propofol" EXACT [KEGG COMPOUND:] synonym: "2,6-bis(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Diisopropylphenol" RELATED [KEGG COMPOUND:] synonym: "C12H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1cccc(C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:111819 "ChEMBL COMPOUND" xref: Wikipedia:Propofol "Wikipedia" xref: KEGG DRUG:D00549 "KEGG DRUG" xref: ChemIDplus:1866484 "Beilstein Registry Number" xref: DrugBank:DB00818 "DrugBank" xref: PDBeChem:PFL "PDBeChem" xref: KEGG COMPOUND:C07523 "KEGG COMPOUND" xref: ChemIDplus:2078-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2078-54-8 "CAS Registry Number" xref: KEGG COMPOUND:2078-54-8 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:48578 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35623 [Term] id: CHEBI:2369 name: abyssinone VI def: "A phenol that has formula C25H28O4." [] synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone VI" EXACT [KEGG COMPOUND:] synonym: "C25H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKZTKWPHQWTIM-KPKJPENVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08573 "KEGG COMPOUND" xref: KEGG COMPOUND:77263-12-8 "CAS Registry Number" xref: ChEMBL:546283 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12120038 "LIPID MAPS instance" is_a: CHEBI:33853 relationship: has_part CHEBI:26248 [Term] id: CHEBI:2368 name: abyssinone V def: "A trihydroxyflavanone that has formula C25H28O5." [] synonym: "Abyssinone V" EXACT [KEGG COMPOUND:] synonym: "Abyssinone-V" RELATED [ChemIDplus:] synonym: "(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQHKFMYWTKORCE-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09319 "KEGG COMPOUND" xref: KEGG COMPOUND:77263-11-7 "CAS Registry Number" xref: ChemIDplus:77263-11-7 "CAS Registry Number" xref: ChEMBL:525195 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12140275 "LIPID MAPS instance" relationship: has_part CHEBI:26248 is_a: CHEBI:33853 is_a: CHEBI:38739 [Term] id: CHEBI:50158 name: chavicol def: "A phenylpropanoid that has formula C9H10O." [] synonym: "4-Allylphenol" RELATED [ChemIDplus:] synonym: "4-(Prop-2-enyl)-phenol" RELATED [NIST Chemistry WebBook:] synonym: "4-(2-Propenyl)phenol" RELATED [NIST Chemistry WebBook:] synonym: "gamma-(p-hydroxyphenyl)-alpha-propylene" RELATED [NIST Chemistry WebBook:] synonym: "p-Allylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Chavicol" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxyallylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(CC=C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGIBXDHONMXTLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:501-92-8 "CAS Registry Number" xref: NIST Chemistry WebBook:501-92-8 "CAS Registry Number" xref: Beilstein:2039682 "Beilstein Registry Number" xref: ChEMBL:279528 "ChEMBL COMPOUND" is_a: CHEBI:26004 is_a: CHEBI:33853 [Term] id: CHEBI:1107 name: 2-hexaprenyl-6-hydroxyphenol def: "A phenol that has formula C36H54O2." [] synonym: "2-Hexaprenyl-6-hydroxyphenol" EXACT [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H54O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZAKEGPNJYZBT-LSRIWWPWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05801 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1109 name: 2-hexaprenyl-6-methoxyphenol def: "A phenol that has formula C37H56O2." [] synonym: "2-Hexaprenyl-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=WVPRAWNIVDFQBO-DUBIXASGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05802 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1110 name: 2-hexaprenylphenol def: "A phenol that has formula C36H54O." [] synonym: "2-Hexaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=SWYAYSXDWCPYPJ-DUBIXASGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05800 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:31084 name: 2-iodo-6-methoxyphenol def: "An organoiodine compound that has formula C7H7IO2." [] synonym: "2-Iodo-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-iodo-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7IO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(I)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPCCNGLWDCQRSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12251 "KEGG COMPOUND" xref: Beilstein:5503080 "Beilstein Registry Number" is_a: CHEBI:33853 is_a: CHEBI:37142 [Term] id: CHEBI:41922 name: diethylstilbestrol alt_id: CHEBI:4531 alt_id: CHEBI:41920 def: "An estrogen that has formula C18H20O2." [] synonym: "dietilestilbestrol" RELATED INN [ChemIDplus:] synonym: "Distilbene" RELATED BRAND_NAME [DrugBank:] synonym: "diethylstilbestrol" RELATED INN [ChemIDplus:] synonym: "trans-Diethylstilbesterol" RELATED [DrugBank:] synonym: "trans-Diethylstilboesterol" RELATED [DrugBank:] synonym: "diethylstilbestrolum" RELATED INN [ChemIDplus:] synonym: "diethylstilbestrol" RELATED INN [ChEBI:] synonym: "trans-Diethylstilbestrol" RELATED [DrugBank:] synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" RELATED [ChemIDplus:] synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethylstilbestrol" EXACT [KEGG COMPOUND:] synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00255 "DrugBank" xref: Wikipedia:Diethylstilbestrol "Wikipedia" xref: ChEMBL:100860 "ChEMBL COMPOUND" xref: KEGG DRUG:D00577 "KEGG DRUG" xref: KEGG COMPOUND:56-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C07620 "KEGG COMPOUND" xref: ChemIDplus:56-53-1 "CAS Registry Number" xref: ChemIDplus:2056095 "Beilstein Registry Number" is_a: CHEBI:33853 relationship: has_role CHEBI:35610 is_a: CHEBI:50114 [Term] id: CHEBI:31042 name: 4-(1-hydroxyethyl)phenol def: "A phenol that has formula C8H10O2." [] synonym: "4-(1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-alpha-methyl-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "1-(4'-Hydroxyphenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMRFBLQVGJNGLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542862 "ChEMBL COMPOUND" xref: ChemIDplus:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C13638 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1800 name: 4-chloro-2-methylphenol def: "A phenol that has formula C7H7ClO." [] synonym: "4-Chloro-2-cresol" RELATED [ChemIDplus:] synonym: "4-chloro-2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Chloro-o-cresol" RELATED [ChemIDplus:] synonym: "4-Chloro-o-cresol" RELATED [ChemIDplus:] synonym: "4-Chloro-2-methylphenol" EXACT [KEGG COMPOUND:] synonym: "C7H7ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHPUJHQBPORFGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03359 "KEGG COMPOUND" xref: ChemIDplus:1570-64-5 "CAS Registry Number" xref: KEGG COMPOUND:1570-64-5 "CAS Registry Number" xref: ChEMBL:428148 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1570-64-5 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:28054 [Term] id: CHEBI:49584 name: 4-ethylphenol alt_id: CHEBI:49582 alt_id: CHEBI:31126 def: "A phenol that has formula C8H10O." [] synonym: "para-Ethylphenol" RELATED [ChemIDplus:] synonym: "1-Ethyl-4-hydroxybenzene" RELATED [ChemIDplus:] synonym: "Paraethylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Ethylphenol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-4-ethylbenzene" RELATED [ChemIDplus:] synonym: "4-ethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ethylphenol" EXACT [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278286 "ChEMBL COMPOUND" xref: ChemIDplus:123-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C13637 "KEGG COMPOUND" xref: KEGG COMPOUND:123-07-9 "CAS Registry Number" xref: NIST Chemistry WebBook:123-07-9 "CAS Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:1883 name: 4-hydroxystyrene def: "A phenol that has formula C8H8O." [] synonym: "4-Vinylphenol" RELATED [KEGG COMPOUND:] synonym: "p-Vinylphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxystyrene" EXACT [KEGG COMPOUND:] synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxystyrene" RELATED [ChemIDplus:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C=C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05627 "KEGG COMPOUND" xref: KEGG COMPOUND:2628-17-3 "CAS Registry Number" xref: ChemIDplus:2628-17-3 "CAS Registry Number" xref: ChEMBL:371400 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2628-17-3 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:27452 [Term] id: CHEBI:50446 name: 3-(hydroxyamino)phenol alt_id: CHEBI:34336 alt_id: CHEBI:11825 def: "A phenol that has formula C6H7NO2." [] synonym: "3-(hydroxyamino)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "ONc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAKOPKHXTPVJIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2081237 "Beilstein Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:36332 name: hispidin def: "Fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus)." [] synonym: "6-(3,4-dihydroxystyryl)-4-hydroxy-2-pyrone" RELATED [ChemIDplus:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "hispidin" EXACT [ChemIDplus:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C13H10O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(\\C=C\\c2ccc(O)c(O)c2)oc(=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=SGJNQVTUYXCBKH-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:790969 "ChEMBL COMPOUND" xref: ChemIDplus:555-55-5 "CAS Registry Number" xref: Beilstein:1288087 "Beilstein Registry Number" relationship: has_role CHEBI:22586 is_a: CHEBI:33853 is_a: CHEBI:37963 [Term] id: CHEBI:2674 name: amodiaquine def: "A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position." [] synonym: "amodiaquine" RELATED INN [ChEBI:] synonym: "Amodiaquine" EXACT [KEGG COMPOUND:] synonym: "amodiaquina" RELATED INN [ChemIDplus:] synonym: "amodiaquinum" RELATED INN [ChemIDplus:] synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02922 "KEGG DRUG" xref: KEGG COMPOUND:C07626 "KEGG COMPOUND" xref: Beilstein:300962 "Beilstein Registry Number" xref: Reaxys:300962 "Reaxys Registry Number" xref: Patent:US2474821 "Patent" xref: Wikipedia:Amodiaquine "Wikipedia" xref: ChEMBL:129097 "ChEMBL COMPOUND" xref: DrugBank:DB00613 "DrugBank" xref: ChemIDplus:86-42-0 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:26513 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:35475 [Term] id: CHEBI:50774 name: 2-decaprenyl-6-methoxyphenol def: "A phenol that has formula C57H88O2." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H88O2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=FYLLWSGFAAQKHU-GBBROCKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3028575 "Beilstein Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:4518 name: dienestrol def: "An estrogen that has formula C18H18O2." [] synonym: "Dehydrostilbestrol" RELATED [KEGG COMPOUND:] synonym: "p,p'-(Diethylideneethylene)diphenol" RELATED [NIST Chemistry WebBook:] synonym: "Di(p-oxyphenyl)-2,4-hexadiene" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-hexa-2,4-diene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "dienestrol" RELATED INN [KEGG DRUG:] synonym: "Dienestrol" EXACT [KEGG COMPOUND:] synonym: "4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene" RELATED [NIST Chemistry WebBook:] synonym: "C18H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFDFQCUYFHCNBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00890 "DrugBank" xref: NIST Chemistry WebBook:84-17-3 "CAS Registry Number" xref: ChemIDplus:84-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C08090 "KEGG COMPOUND" xref: KEGG COMPOUND:84-17-3 "CAS Registry Number" xref: Patent:US2465505 "Patent" xref: KEGG DRUG:D00898 "KEGG DRUG" xref: Patent:US2464203 "Patent" is_a: CHEBI:33853 is_a: CHEBI:50114 [Term] id: CHEBI:52678 name: 3-methoxyphenol def: "A phenol having a methoxy-substituent at the 3-position." [] synonym: "m-Guaiacol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-3-methoxybenzene" RELATED [ChemIDplus:] synonym: "Resorcinol monomethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "3-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Methoxyphenol" RELATED [ChemIDplus:] synonym: "Resorcinol methyl ether" RELATED [ChemIDplus:] synonym: "m-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASHGTJPOSUFTGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:150-19-6 "CAS Registry Number" xref: ChemIDplus:150-19-6 "CAS Registry Number" xref: Beilstein:1209898 "Beilstein Registry Number" xref: ChEMBL:189897 "ChEMBL COMPOUND" xref: Gmelin:560498 "Gmelin Registry Number" is_a: CHEBI:33853 is_a: CHEBI:25235 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:52681 name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether def: "A phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." [] synonym: "3-methoxy-5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=GKGSHNPKQBMHTD-AFJQJTPPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25235 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:164200 name: triclosan alt_id: CHEBI:29697 alt_id: CHEBI:47700 def: "Phenol substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group." [] synonym: "2,4,4'-Trichloro-2'-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "5-chloro-2-(2,4-dichlorophenoxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "triclosanum" RELATED INN [ChemIDplus:] synonym: "triclosan" RELATED INN [ChemIDplus:] synonym: "5-Chloro-2-(2,4-dichloro-phenoxy)-phenol" RELATED [ChEMBL:] synonym: "Triclosan" EXACT [KEGG COMPOUND:] synonym: "C12H7Cl3O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3380-34-5 "CAS Registry Number" xref: Wikipedia:Triclosan "Wikipedia" xref: Beilstein:2057142 "Beilstein Registry Number" xref: KEGG DRUG:D06226 "KEGG DRUG" xref: Patent:US3629477 "Patent" xref: CiteXplore:18837732 "PubMed citation" xref: Patent:US3506720 "Patent" xref: Patent:NL6401526 "Patent" xref: KEGG COMPOUND:3380-34-5 "CAS Registry Number" xref: KEGG COMPOUND:C12059 "KEGG COMPOUND" xref: PDBeChem:TCL "PDBeChem" is_a: CHEBI:33853 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24127 is_a: CHEBI:36683 [Term] id: CHEBI:34413 name: 4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl def: "Phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group." [] synonym: "2,2',3',4',6'-pentachloro[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3',4',6'-Pentachloro-4-biphenylol" RELATED [KEGG COMPOUND:] synonym: "3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol" RELATED [ChEBI:] synonym: "4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',3',4',6'-pentachlorobiphenyl-4-ol" RELATED [ChEBI:] synonym: "C12H5Cl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFEKLMSBXGRXSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14374 "KEGG COMPOUND" xref: KEGG COMPOUND:150304-10-2 "CAS Registry Number" xref: ChemIDplus:150304-10-2 "CAS Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:3163 name: bracteatin def: "The 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers." [] synonym: "Bracteatin" EXACT [KEGG COMPOUND:] synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-one" RELATED [ChEBI:] synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACAAVKGSTVOIQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08577 "KEGG COMPOUND" xref: Beilstein:1294818 "Beilstein Registry Number" xref: KEGG COMPOUND:3260-50-2 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:38830 relationship: has_role CHEBI:26619 [Term] id: CHEBI:27381 name: 2,2',3-trihydroxydiphenyl ether alt_id: CHEBI:19277 alt_id: CHEBI:853 def: "Diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups." [] synonym: "2,3,2'-trihydroxydiphenyl ether" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenoxy)catechol" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenoxy)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3-Trihydroxydiphenylether" RELATED [KEGG COMPOUND:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1Oc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEAZDMSYJLCYDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11058912 "Beilstein Registry Number" xref: ChemIDplus:128292-53-5 "CAS Registry Number" xref: ChEBI:c0429 "UM-BBD compID" xref: KEGG COMPOUND:C07733 "KEGG COMPOUND" is_a: CHEBI:35618 is_a: CHEBI:33566 is_a: CHEBI:33853 [Term] id: CHEBI:59311 name: indan-5-ol def: "A member of the class of phenols that is indan which has been hydroxylated at position 5." [] synonym: "2,3-dihydro-1H-inden-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyindan" RELATED [ChemIDplus:] synonym: "5-hydroxyindane" RELATED [ChEBI:] synonym: "5-indanol" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEHSSTUGJUBZBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1936314 "Reaxys Registry Number" xref: Beilstein:1936314 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1470-94-6 "CAS Registry Number" xref: ChemIDplus:1470-94-6 "CAS Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:15795 name: protoaphin aglucone alt_id: CHEBI:8586 alt_id: CHEBI:26352 alt_id: CHEBI:14954 def: "The aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids." [] synonym: "protaphin aglycone" RELATED [ChEBI:] synonym: "(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9,9',10-heptahydroxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-binaphtho[2,3-c]pyran-5',10'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "protoaphin aglycone" RELATED [KEGG COMPOUND:] synonym: "protaphin aglucone" RELATED [ChEBI:] synonym: "Protoaphin aglucone" EXACT [KEGG COMPOUND:] synonym: "C30H28O11" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(c(O)cc(O)c1-c1c3[C@H](O)[C@@H](C)O[C@H](C)c3c(O)c3c(O)cc(O)cc13)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZOEWZFKUESNU-UYFDZFGUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02879 "KEGG COMPOUND" is_a: CHEBI:22888 is_a: CHEBI:25481 is_a: CHEBI:33853 [Term] id: CHEBI:27607 name: thymol alt_id: CHEBI:43365 alt_id: CHEBI:9581 alt_id: CHEBI:27006 def: "A phenol that is a natural monoterpene derivative of cymene." [] synonym: "3-p-cymenol" RELATED [ChemIDplus:] synonym: "6-isopropyl-3-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "2-isopropyl-5-methylphenol" RELATED [ChemIDplus:] synonym: "5-methyl-2-isopropylphenol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxy-5-methyl-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "6-isopropyl-m-cresol" RELATED [ChemIDplus:] synonym: "5-methyl-2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-2-(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:] synonym: "Thymol" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:89-83-8 "CAS Registry Number" xref: ChEMBL:138579 "ChEMBL COMPOUND" xref: PDBeChem:IPB "PDBeChem" xref: KEGG COMPOUND:89-83-8 "CAS Registry Number" xref: KEGG COMPOUND:C09908 "KEGG COMPOUND" xref: ChemIDplus:89-83-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28768 is_a: CHEBI:33853 relationship: has_role CHEBI:27311 [Term] id: CHEBI:48213 name: amylmetacresol def: "A phenol having the structure of m-cresol substituted at the 6-position with an amyl group." [] synonym: "5-methyl-2-pentylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-n-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "Amylmetacresol" EXACT [ChemIDplus:] synonym: "6-n-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "amylmetacresolum" RELATED [ChemIDplus:] synonym: "C12H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCc1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKGWFZQGEQJZIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2440952 "Beilstein Registry Number" xref: ChemIDplus:1300-94-3 "CAS Registry Number" xref: ChEMBL:1036561 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17231 relationship: has_role CHEBI:48218 is_a: CHEBI:33853 [Term] id: CHEBI:42578 name: 4-(trifluoromethyl)phenol alt_id: CHEBI:36811 alt_id: CHEBI:42573 def: "The organofluorine compound that is p-cresol in which the methyl group is perfluorinated." [] synonym: "4-hydroxybenzotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "4-(trifluoromethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,alpha-trifluoro-p-cresol" RELATED [NIST Chemistry WebBook:] synonym: "4-trifluoromethylphenol" RELATED [ChemIDplus:] synonym: "4-(trifluoromethyl)phenol" EXACT [PDBeChem:] synonym: "ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL" RELATED [PDBeChem:] synonym: "C7H5F3O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAYGVMXZJBFEMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1637019 "Beilstein Registry Number" xref: Reaxys:1637019 "Reaxys Registry Number" xref: ChEMBL:421351 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:402-45-9 "CAS Registry Number" xref: ChemIDplus:402-45-9 "CAS Registry Number" xref: PDBeChem:FCR "PDBeChem" is_a: CHEBI:37143 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:36810 relationship: has_functional_parent CHEBI:17847 [Term] id: CHEBI:8273 name: plumbagin def: "A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively." [] synonym: "plumbagine" RELATED [MetaCyc:] synonym: "5-hydroxy-2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2-methyl-1,4-naphthoquinone" RELATED [ChEBI:] synonym: "Plumbagin" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-methyl-5-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMMXZQDRFWYSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:481-42-5 "CAS Registry Number" xref: CiteXplore:19748668 "PubMed citation" xref: CiteXplore:20858709 "PubMed citation" xref: MetaCyc:CPD-4461 "MetaCyc" xref: CiteXplore:21559086 "PubMed citation" xref: ChemIDplus:1870475 "Beilstein Registry Number" xref: CiteXplore:18974148 "PubMed citation" xref: CiteXplore:16624823 "PubMed citation" xref: CiteXplore:21064184 "PubMed citation" xref: CiteXplore:21741707 "PubMed citation" xref: Reaxys:1870475 "Reaxys Registry Number" xref: KEGG COMPOUND:481-42-5 "CAS Registry Number" xref: Gmelin:959690 "Gmelin Registry Number" xref: CiteXplore:21658027 "PubMed citation" xref: CiteXplore:14762525 "PubMed citation" xref: KEGG COMPOUND:C10387 "KEGG COMPOUND" xref: ChEMBL:163417 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:27418 is_a: CHEBI:25481 is_a: CHEBI:33853 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:50847 relationship: has_role CHEBI:50249 relationship: has_role CHEBI:35610 [Term] id: CHEBI:62731 name: 2-methoxy-6-(all-trans-polyprenyl)phenol def: "Any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively." [] synonym: "2-methoxy-6-(all-trans-polyprenyl)phenol" EXACT [UniProt:] synonym: "2-methoxy-6-(all-trans-polyprenyl)phenols" RELATED [ChEBI:] synonym: "C7H8O2.(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQQFSJRYEOQNKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8703953 "PubMed citation" xref: CiteXplore:10419476 "PubMed citation" xref: MetaCyc:2-Methoxy-6-polyprenyl-phenols "MetaCyc" is_a: CHEBI:33853 [Term] id: CHEBI:1235 name: 2-methoxy-6-(all-trans-octaprenyl)phenol def: "A 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety." [] synonym: "6-methoxy-2-octaprenylphenol" RELATED [ChEBI:] synonym: "2-Octaprenyl-6-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-6-(all-trans-octaprenyl)phenol" EXACT [UniProt:] synonym: "C47H72O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=MARGKPIMNMASKJ-CMAXTTDKSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:2-OCTAPRENYL-6-METHOXYPHENOL "MetaCyc" xref: KEGG COMPOUND:C05812 "KEGG COMPOUND" xref: CiteXplore:8703953 "PubMed citation" xref: CiteXplore:10419476 "PubMed citation" is_a: CHEBI:62731 [Term] id: CHEBI:33570 name: benzenediols alt_id: CHEBI:22705 alt_id: CHEBI:22711 is_a: CHEBI:33853 is_a: CHEBI:22625 [Term] id: CHEBI:33572 name: resorcinols is_a: CHEBI:33570 [Term] id: CHEBI:27810 name: resorcinol alt_id: CHEBI:8812 alt_id: CHEBI:26532 alt_id: CHEBI:45349 def: "Benzene dihydroxylated at positions 1 and 3." [] synonym: "Resorzin" RELATED [ChEBI:] synonym: "1,3-Dihydroxybenzol" RELATED [ChEBI:] synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "m-Hydroquinone" RELATED [KEGG COMPOUND:] synonym: "Resorcinol" EXACT [KEGG COMPOUND:] synonym: "1,3-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Resorcin" RELATED [KEGG COMPOUND:] synonym: "RESORCINOL" EXACT [PDBeChem:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3263257 "PubMed citation" xref: NIST Chemistry WebBook:108-46-3 "CAS Registry Number" xref: Beilstein:906905 "Beilstein Registry Number" xref: ChemIDplus:108-46-3 "CAS Registry Number" xref: Wikipedia:Resorcinol "Wikipedia" xref: Gmelin:26734 "Gmelin Registry Number" xref: ChEMBL:132978 "ChEMBL COMPOUND" xref: KEGG COMPOUND:108-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C01751 "KEGG COMPOUND" xref: UM-BBD:c0265 "UM-BBD compID" xref: PDBeChem:RCO "PDBeChem" is_a: CHEBI:17701 is_a: CHEBI:33572 [Term] id: CHEBI:51421 name: 4,6-dihydroxy-1,3-phenylene group synonym: "4,6-dihydroxybenzene-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51423 relationship: is_substituent_group_from CHEBI:27810 [Term] id: CHEBI:51416 name: calixresorcarene def: "A macrocycle composed of 4,6-dihydroxy-1,3-phenylene groups linked by methylene groups. The number of 4,6-dihydroxy-1,3-phenylene units in the macrocycle is denoted by the \"n\" in calixresorc[n]arene." [] synonym: "calixresorc[n]arene" RELATED [ChEBI:] synonym: "calixresorcinarene" RELATED [ChEBI:] is_a: CHEBI:51417 relationship: has_part CHEBI:51421 [Term] id: CHEBI:51415 name: calixresorc[4]arene def: "A calixresorcarene that has formula C28H24O8." [] synonym: "calix[4]resorcinarene" RELATED [ChEBI:] synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H24O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H24O8/c29-21-9-22(30)14-1-13(21)5-15-2-17(25(33)10-23(15)31)7-19-4-20(28(36)12-27(19)35)8-18-3-16(6-14)24(32)11-26(18)34/h1-4,9-12,29-36H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVGKLVZOQWYWTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6675733 "Beilstein Registry Number" is_a: CHEBI:51416 relationship: has_parent_hydride CHEBI:51202 [Term] id: CHEBI:51420 name: 2,8,14,20-tetrapentylcalixresorc[4]arene def: "A substituted calixresorcarene that has formula C48H64O8." [] synonym: "2,8,14,20-tetrapentylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H64O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H64O8/c1-5-9-13-17-29-33-21-35(43(51)25-41(33)49)30(18-14-10-6-2)37-23-39(47(55)27-45(37)53)32(20-16-12-8-4)40-24-38(46(54)28-48(40)56)31(19-15-11-7-3)36-22-34(29)42(50)26-44(36)52/h21-32,49-56H,5-20H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRJAHNNLOBUXBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4226229 "Beilstein Registry Number" is_a: CHEBI:51419 relationship: has_functional_parent CHEBI:51415 [Term] id: CHEBI:51418 name: calixresorc[6]arene def: "A calixresorcarene that has formula C42H36O12." [] synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H36O12" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H36O12/c43-31-13-32(44)20-1-19(31)7-21-2-23(35(47)14-33(21)45)9-25-4-27(39(51)16-37(25)49)11-29-6-30(42(54)18-41(29)53)12-28-5-26(38(50)17-40(28)52)10-24-3-22(8-20)34(46)15-36(24)48/h1-6,13-18,43-54H,7-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QUESIFOHXFULEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51416 relationship: has_parent_hydride CHEBI:51252 [Term] id: CHEBI:52680 name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol def: "A resorcinol compound having an 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." [] synonym: "5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol" RELATED [UniProt:] synonym: "5-(8Z,11Z,14-Pentadecatrienyl)resorcinol" RELATED [ChemIDplus:] synonym: "Cardol triene" RELATED [ChemIDplus:] synonym: "C21H30O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOXBEOHCOCMKAC-UTOQUPLUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545534 "ChEMBL COMPOUND" xref: ChemIDplus:79473-24-8 "CAS Registry Number" xref: Beilstein:5066815 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27810 is_a: CHEBI:52731 [Term] id: CHEBI:52679 name: 5-alkylresorcinol def: "A resorcinol compound having an alkyl substituent at the 5-position." [] synonym: "5-alkylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2R" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:2120 name: cardol def: "Resorcinol substituted at position 5 by a pentadecyl chain." [] synonym: "5-Pentadecylresorcinol" RELATED [KEGG COMPOUND:] synonym: "Cardol" EXACT [KEGG COMPOUND:] synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVVSCMOUFCNCGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10809 "KEGG COMPOUND" xref: ChEMBL:263184 "ChEMBL COMPOUND" xref: ChemIDplus:3158-56-3 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" xref: KEGG COMPOUND:3158-56-3 "CAS Registry Number" xref: Beilstein:1982742 "Beilstein Registry Number" is_a: CHEBI:52679 [Term] id: CHEBI:16536 name: orcinol alt_id: CHEBI:7780 alt_id: CHEBI:25694 alt_id: CHEBI:14697 def: "A 5-alkylresorcinol in which the alkyl group is specified as methyl." [] synonym: "3-Hydroxy-5-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dihydroxy-5-methylbenzene" RELATED [ChemIDplus:] synonym: "Orcin" RELATED [NIST Chemistry WebBook:] synonym: "5-methylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-1,3-dihydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "5-Methylresorcinol" RELATED [KEGG COMPOUND:] synonym: "3,5-Toluenediol" RELATED [KEGG COMPOUND:] synonym: "3,5-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "5-Methyl-1,3-benzenediol" RELATED [KEGG COMPOUND:] synonym: "Orcinol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPPWFOQEKKFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1071903 "Reaxys Registry Number" xref: CiteXplore:3742332 "PubMed citation" xref: MetaCyc:ORCINOL-CPD "MetaCyc" xref: ChEMBL:278204 "ChEMBL COMPOUND" xref: CiteXplore:22196542 "PubMed citation" xref: ChemIDplus:1071903 "Beilstein Registry Number" xref: CiteXplore:20630753 "PubMed citation" xref: CiteXplore:2719988 "PubMed citation" xref: ChemIDplus:504-15-4 "CAS Registry Number" xref: NIST Chemistry WebBook:504-15-4 "CAS Registry Number" xref: Wikipedia:Orcinol "Wikipedia" xref: CiteXplore:21108141 "PubMed citation" xref: KEGG COMPOUND:C00727 "KEGG COMPOUND" xref: KEGG COMPOUND:504-15-4 "CAS Registry Number" xref: UM-BBD:c0155 "UM-BBD compID" is_a: CHEBI:52679 is_a: CHEBI:64532 relationship: has_role CHEBI:26619 [Term] id: CHEBI:52730 name: 5-alkenylresorcinol def: "A resorcinol compound having an alkenyl substituent at the 5-position." [] synonym: "5-alkenylresorcinols" RELATED [ChEBI:] synonym: "C6H5O2R" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:2022 name: 5-(heptadec-12-enyl)resorcinol def: "A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position." [] synonym: "5-(Heptadec-12-enyl)resorcinol" EXACT [KEGG COMPOUND:] synonym: "5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDUIMXINOLVPCT-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6517045 "Beilstein Registry Number" xref: KEGG COMPOUND:C10802 "KEGG COMPOUND" xref: ChEMBL:1258588 "ChEMBL COMPOUND" xref: KEGG COMPOUND:103462-06-2 "CAS Registry Number" is_a: CHEBI:52730 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:3104 name: 5-[(8Z)-pentadec-8-enyl]resorcinol def: "A 5-alkenylresorcinol that has formula C21H34O2." [] synonym: "Bilobol" RELATED [KEGG COMPOUND:] synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" RELATED [KEGG COMPOUND:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=TUGAUFMQYWZJAB-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:22910-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C10770 "KEGG COMPOUND" xref: ChEMBL:543273 "ChEMBL COMPOUND" xref: Beilstein:1987389 "Beilstein Registry Number" is_a: CHEBI:52730 [Term] id: CHEBI:52731 name: 5-alkatrienylresorcinol def: "A resorcinol compound having an alkatrienyl substituent at the 5-position." [] synonym: "5-alkatrienylresorcinols" RELATED [ChEBI:] synonym: "C6H5O2R" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 relationship: has_functional_parent CHEBI:27810 [Term] id: CHEBI:64598 name: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one def: "A differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells." [] synonym: "1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphogen differentiation inducing factor (dictyostelium)" RELATED [ChemIDplus:] synonym: "C13H16Cl2O4" RELATED [SUBMITTER:] synonym: "1-((3,5-dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone" RELATED [ChemIDplus:] synonym: "DIF-1" RELATED [SUBMITTER:] synonym: "Dif-1 (dictyostelium)" RELATED [ChemIDplus:] synonym: "differentiation-inducing factor-1" RELATED [SUBMITTER:] synonym: "Differentiation-inducing factor 1" RELATED [SUBMITTER:] synonym: "C13H16Cl2O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VUDQSRFCCHQIIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20231486 "PubMed citation" xref: Reaxys:9789620 "Reaxys Registry Number" xref: CiteXplore:19414353 "PubMed citation" xref: CiteXplore:1521542 "PubMed citation" xref: CiteXplore:9446571 "PubMed citation" xref: CiteXplore:12555068 "PubMed citation" xref: CiteXplore:15470253 "PubMed citation" xref: CiteXplore:1731750 "PubMed citation" xref: ChemIDplus:111050-72-7 "CAS Registry Number" xref: CiteXplore:7777565 "PubMed citation" xref: CiteXplore:15333995 "PubMed citation" xref: CiteXplore:8421680 "PubMed citation" xref: CiteXplore:18305004 "PubMed citation" xref: CiteXplore:20843378 "PubMed citation" is_a: CHEBI:25235 relationship: has_functional_parent CHEBI:27810 is_a: CHEBI:33572 is_a: CHEBI:64672 [Term] id: CHEBI:61089 name: 4-methyl-5-pentylbenzene-1,3-diol def: "A resorcinol having methyl and pentyl groups at positions 4 and 5 respectively." [] synonym: "4-methyl-5-pentylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCc1cc(O)cc(O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)8-12(14)9(10)2/h7-8,13-14H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXFFBBWEJOYAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17027864 "PubMed citation" xref: SUBMITTER:18252726 "PubMed citation" xref: Reaxys:10668241 "Reaxys Registry Number" is_a: CHEBI:33572 relationship: has_role CHEBI:35610 [Term] id: CHEBI:16945 name: scytalone alt_id: CHEBI:9064 alt_id: CHEBI:15069 alt_id: CHEBI:26615 def: "A cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8." [] synonym: "3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Scytalone" EXACT [KEGG COMPOUND:] synonym: "3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone" RELATED [KEGG COMPOUND:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CC(=O)c2c(O)cc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTWVXIIKUFSDJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2050731 "Reaxys Registry Number" xref: KEGG COMPOUND:49598-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C00779 "KEGG COMPOUND" xref: ChemIDplus:49598-85-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:3992 is_a: CHEBI:55380 is_a: CHEBI:33572 [Term] id: CHEBI:64417 name: violaceol II def: "An aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp." [] synonym: "violaceol-II" RELATED [ChEBI:] synonym: "violacerol-II" RELATED [ChEBI:] synonym: "3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SXPZFHCIUAADLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5579415 "Reaxys Registry Number" xref: CiteXplore:21658102 "PubMed citation" xref: ChEMBL:986454 "ChEMBL COMPOUND" xref: CiteXplore:19245260 "PubMed citation" xref: CiteXplore:21072776 "PubMed citation" xref: CiteXplore:12843584 "PubMed citation" is_a: CHEBI:33572 is_a: CHEBI:35618 is_a: CHEBI:33566 relationship: has_role CHEBI:25442 [Term] id: CHEBI:64983 name: alternariol def: "A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide." [] synonym: "3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "3,7,9-trihydroxy-1-methyl-6H-benzo[c]chromen-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4',5-trihydroxy-6'-methyldibenzo-alpha-pyrone" RELATED [ChEBI:] synonym: "AOH" RELATED [ChemIDplus:] synonym: "C14H10O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22289771 "PubMed citation" xref: CiteXplore:20687560 "PubMed citation" xref: CiteXplore:19530709 "PubMed citation" xref: CiteXplore:7986060 "PubMed citation" xref: KEGG COMPOUND:641-38-3 "CAS Registry Number" xref: CiteXplore:21534631 "PubMed citation" xref: CiteXplore:21579450 "PubMed citation" xref: CiteXplore:18727009 "PubMed citation" xref: CiteXplore:3899714 "PubMed citation" xref: Reaxys:244839 "Reaxys Registry Number" xref: CiteXplore:22120949 "PubMed citation" xref: CiteXplore:22406678 "PubMed citation" xref: ChemIDplus:641-38-3 "CAS Registry Number" xref: KEGG COMPOUND:C16838 "KEGG COMPOUND" xref: CiteXplore:22542754 "PubMed citation" xref: CiteXplore:21351248 "PubMed citation" xref: Wikipedia:Alternariol "Wikipedia" xref: CiteXplore:4406099 "PubMed citation" xref: CiteXplore:22510154 "PubMed citation" xref: CiteXplore:16464542 "PubMed citation" xref: CiteXplore:22613072 "PubMed citation" xref: CiteXplore:15822993 "PubMed citation" xref: ChEMBL:608767 "ChEMBL COMPOUND" is_a: CHEBI:33572 relationship: has_role CHEBI:26619 is_a: CHEBI:64986 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:25442 [Term] id: CHEBI:17701 name: benzenediol alt_id: CHEBI:13878 alt_id: CHEBI:3027 synonym: "dihydroxybenzene" RELATED [ChEBI:] synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenediol" EXACT [UniProt:] synonym: "Benzenediol" EXACT [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:12385-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C01785 "KEGG COMPOUND" xref: KEGG COMPOUND:12385-08-9 "CAS Registry Number" is_a: CHEBI:33570 [Term] id: CHEBI:18135 name: catechol alt_id: CHEBI:13950 alt_id: CHEBI:135158 alt_id: CHEBI:41441 alt_id: CHEBI:23054 alt_id: CHEBI:3467 def: "Compound comprising a benzene core carrying two hydroxy substituents ortho to each other." [] synonym: "2-hydroxyphenol" RELATED [ChEBI:] synonym: "pyrocatechin" RELATED [ChEBI:] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxyphenol" RELATED [ChEBI:] synonym: "o-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "catechol" EXACT [UniProt:] synonym: "benzene-1,2-diol" RELATED [PDBeChem:] synonym: "Pyrocatechol" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "1,2-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "Catechol" EXACT [KEGG COMPOUND:] synonym: "Brenzcatechin" RELATED [KEGG COMPOUND:] synonym: "o-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471401 "Beilstein Registry Number" xref: Wikipedia:Catechol "Wikipedia" xref: ChemIDplus:120-80-9 "CAS Registry Number" xref: NIST Chemistry WebBook:120-80-9 "CAS Registry Number" xref: Gmelin:2936 "Gmelin Registry Number" xref: CiteXplore:10651166 "PubMed citation" xref: PDBeChem:CAQ "PDBeChem" xref: UM-BBD:c0097 "UM-BBD compID" xref: KEGG COMPOUND:120-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00090 "KEGG COMPOUND" is_a: CHEBI:17701 relationship: is_conjugate_acid_of CHEBI:50524 is_a: CHEBI:33566 [Term] id: CHEBI:59075 name: 4-allyl-2-isopropoxyphenol def: "An analogue of eugenol in which an isopropoxy group replaces the methoxy group." [] synonym: "2-isopropoxy-4-allylphenol" RELATED [ChEBI:] synonym: "2-(1-methylethoxy)-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-isopropoxy-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-isopropoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Oc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ICVLUTHYXHYLPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:8832062 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:18135 [Term] id: CHEBI:59086 name: 2-isopropoxy-4-propenylphenol def: "An analogue of isoeugenol in which an isopropoxy group replaces the methoxy group." [] synonym: "2-isopropoxy-4-(prop-1-enyl)phenol" RELATED [ChEBI:] synonym: "2-Isopropoxy-4-(1-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "2-(1-methylethoxy)-4-(1-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "2-isopropoxy-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "CC=Cc1ccc(O)c(OC(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4-9,13H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNFIZLXNKLSOAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:18135 [Term] id: CHEBI:17594 name: hydroquinone alt_id: CHEBI:5793 alt_id: CHEBI:24645 alt_id: CHEBI:14416 def: "Aromatic compound comprising benzene core carrying two hydroxy substituents para to each other." [] synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "Eldoquin" RELATED [ChemIDplus:] synonym: "p-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "Quinol" RELATED [KEGG COMPOUND:] synonym: "Hydroquinone" EXACT [KEGG COMPOUND:] synonym: "1,4-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,4-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Benzene-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605970 "Beilstein Registry Number" xref: ChemIDplus:123-31-9 "CAS Registry Number" xref: Gmelin:2742 "Gmelin Registry Number" xref: ChEMBL:113329 "ChEMBL COMPOUND" xref: CiteXplore:1395635 "PubMed citation" xref: NIST Chemistry WebBook:123-31-9 "CAS Registry Number" xref: Wikipedia:Hydroquinone "Wikipedia" xref: KEGG COMPOUND:123-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C00530 "KEGG COMPOUND" xref: ChEBI:c0091 "UM-BBD compID" is_a: CHEBI:17701 [Term] id: CHEBI:23147 name: chlorohydroquinones is_a: CHEBI:24646 relationship: has_functional_parent CHEBI:17594 is_a: CHEBI:36683 [Term] id: CHEBI:27675 name: chlorohydroquinone alt_id: CHEBI:3626 alt_id: CHEBI:23146 def: "A benzenediol that consists of hydroquinone bearing a single chloro substituent." [] synonym: "2-Chlorohydroquinone" RELATED [ChemIDplus:] synonym: "1,4-dihydroxyl-2-chlorobenzene" RELATED [UM-BBD:] synonym: "2-chloro-1,4-benzenediol" RELATED [UM-BBD:] synonym: "2-chlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Monochlorohydroquinone" RELATED [ChemIDplus:] synonym: "2-Chloro-1,4-hydroxyquinone" RELATED [ChemIDplus:] synonym: "2,5-Dihydroxychlorobenzene" RELATED [ChemIDplus:] synonym: "Chlorohydroquinone" EXACT [KEGG COMPOUND:] synonym: "1,4-Dihydroxyl-2-chlorobenzene" RELATED [KEGG COMPOUND:] synonym: "Chloroquinol" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPXTSMULZANCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21960016 "PubMed citation" xref: CiteXplore:11872169 "PubMed citation" xref: CiteXplore:20050667 "PubMed citation" xref: ChemIDplus:615-67-8 "CAS Registry Number" xref: NIST Chemistry WebBook:615-67-8 "CAS Registry Number" xref: Reaxys:636835 "Reaxys Registry Number" xref: KEGG COMPOUND:C06601 "KEGG COMPOUND" xref: KEGG COMPOUND:615-67-8 "CAS Registry Number" xref: ChEBI:c0544 "UM-BBD compID" relationship: has_role CHEBI:25212 is_a: CHEBI:23147 [Term] id: CHEBI:23700 name: dichlorohydroquinone is_a: CHEBI:23147 [Term] id: CHEBI:27545 name: 2,5-Dichlorohydroquinone alt_id: CHEBI:932 alt_id: CHEBI:19376 is_a: CHEBI:23700 [Term] id: CHEBI:27633 name: 2,6-Dichlorohydroquinone alt_id: CHEBI:944 alt_id: CHEBI:19394 is_a: CHEBI:23700 [Term] id: CHEBI:17042 name: tetrachlorohydroquinone alt_id: CHEBI:15217 alt_id: CHEBI:26891 alt_id: CHEBI:9472 def: "The 3,6-dihydroxy derivative of 1,2,4,5-tetrachlorobenzene." [] synonym: "2,3,5,6-tetrachlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloro-p-benzohydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachloro-1,4-benzenediol" RELATED [ChemIDplus:] synonym: "TeCH" RELATED [UM-BBD:] synonym: "dihydro-p-chloranil" RELATED [ChemIDplus:] synonym: "2,3,5,6-Tetrachlorohydroquinone" RELATED [KEGG COMPOUND:] synonym: "Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:] synonym: "C6H2Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:87-87-6 "CAS Registry Number" xref: Gmelin:279912 "Gmelin Registry Number" xref: ChemIDplus:1876374 "Beilstein Registry Number" xref: ChemIDplus:87-87-6 "CAS Registry Number" xref: ChEBI:c0327 "UM-BBD compID" xref: KEGG COMPOUND:C03434 "KEGG COMPOUND" xref: KEGG COMPOUND:87-87-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:36697 relationship: is_conjugate_acid_of CHEBI:57994 is_a: CHEBI:23147 [Term] id: CHEBI:27101 name: trichlorohydroquinone is_a: CHEBI:23147 [Term] id: CHEBI:28263 name: 2,3,6-Trichlorohydroquinone alt_id: CHEBI:867 alt_id: CHEBI:19300 is_a: CHEBI:27101 [Term] id: CHEBI:18305 name: hydroquinone O-beta-D-glucopyranoside alt_id: CHEBI:14417 alt_id: CHEBI:2806 def: "A beta-D-glucoside that has formula C12H16O7." [] synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [ChemIDplus:] synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Ursin" RELATED [KEGG COMPOUND:] synonym: "Uvasol" RELATED [KEGG COMPOUND:] synonym: "Arbutin" RELATED [KEGG COMPOUND:] synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "C12H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRNKVDFDLYUGJ-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:89673 "Beilstein Registry Number" xref: ChemIDplus:497-76-7 "CAS Registry Number" xref: ChEMBL:495949 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06186 "KEGG COMPOUND" xref: KEGG COMPOUND:497-76-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17594 is_a: CHEBI:22798 [Term] id: CHEBI:19390 name: 2,6-dibromohydroquinone def: "A bromohydrocarbon that has formula C6H4Br2O2." [] synonym: "2,6-dibromobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O2" RELATED FORMULA [UM-BBD:] synonym: "Oc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IELUPRVYGHTVHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0479 "UM-BBD compID" xref: ChemIDplus:3333-25-3 "CAS Registry Number" is_a: CHEBI:22926 relationship: has_functional_parent CHEBI:17594 [Term] id: CHEBI:34380 name: monobenzone alt_id: CHEBI:428158 def: "The monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation." [] synonym: "Monobenzyl hydroquinone" RELATED [ChemIDplus:] synonym: "monobenzona" RELATED INN [ChemIDplus:] synonym: "Hydroquinone benzyl ether" RELATED [ChemIDplus:] synonym: "monobenzone" RELATED INN [ChemIDplus:] synonym: "Benzyl p-hydroxyphenyl ether" RELATED [ChemIDplus:] synonym: "4-(Benzyloxyl)phenol" RELATED [KEGG COMPOUND:] synonym: "4-(Phenylmethoxy)phenol" RELATED [KEGG COMPOUND:] synonym: "p-(Benzyloxy)phenol" RELATED [ChemIDplus:] synonym: "4-Benzyloxyphenol" RELATED [ChemIDplus:] synonym: "monobenzonum" RELATED INN [ChemIDplus:] synonym: "p-Hydroxyphenyl benzyl ether" RELATED [ChemIDplus:] synonym: "4-(benzyloxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroquinone monobenzyl ether" RELATED [ChemIDplus:] synonym: "monobenzone" RELATED INN [WHO MedNet:] synonym: "4-Benzyloxy-phenol" RELATED [ChEMBL:] synonym: "MONOBENZYL ETHER OF HYDROQUINONE" RELATED [ChEMBL:] synonym: "C13H12O2" RELATED FORMULA [ChEBI:] synonym: "C13H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(OCc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05072 "KEGG DRUG" xref: KEGG COMPOUND:103-16-2 "CAS Registry Number" xref: Patent:EP0175701 "Patent" xref: ChemIDplus:103-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C14244 "KEGG COMPOUND" xref: Patent:WO8504101 "Patent" xref: Reaxys:1958305 "Reaxys Registry Number" xref: CiteXplore:21689385 "PubMed citation" xref: CiteXplore:20498710 "PubMed citation" xref: DrugBank:DB00600 "DrugBank" xref: Wikipedia:Monobenzone "Wikipedia" xref: CiteXplore:21326294 "PubMed citation" xref: CiteXplore:14843106 "PubMed citation" xref: CiteXplore:21566576 "PubMed citation" is_a: CHEBI:59859 relationship: has_functional_parent CHEBI:17594 relationship: has_role CHEBI:64933 [Term] id: CHEBI:52021 name: 6-decylubiquinol def: "A benzenediol that has formula C19H32O4." [] synonym: "Decylubiquinol" RELATED [SUBMITTER:] synonym: "2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Decylubiquinol" EXACT [KEGG COMPOUND:] synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol" RELATED [KEGG COMPOUND:] synonym: "C19H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZPHMACGWIAGFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11425057 "Beilstein Registry Number" xref: SUBMITTER:C15495 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:52020 is_a: CHEBI:33570 [Term] id: CHEBI:64532 name: dihydroxytoluene def: "Any hydroxytoluene that has two hydroxy substituents" [] synonym: "dihydroxytoluenes" RELATED [ChEBI:] is_a: CHEBI:24751 is_a: CHEBI:33570 [Term] id: CHEBI:33566 name: catechols alt_id: CHEBI:13628 alt_id: CHEBI:18862 is_a: CHEBI:33570 [Term] id: CHEBI:55497 name: litreol def: "A derivative of catechol carrying a pentadecenyl substituent at position 3." [] synonym: "3-[(10Z)-pentadec-10-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-(10-Pentadecenyl)-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3-(Pentadec-10-enyl)catechol" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,15,17-18,22-23H,2-4,7-14,16H2,1H3/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=WXZPKABXYFJVLD-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83532-37-0 "CAS Registry Number" xref: CiteXplore:19007765 "PubMed citation" xref: CiteXplore:9831807 "PubMed citation" is_a: CHEBI:33566 [Term] id: CHEBI:58985 name: bihapten 1 def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position." [] synonym: "5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCQGHHJJUEPFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167771 "ChEMBL COMPOUND" xref: Beilstein:5585807 "Beilstein Registry Number" is_a: CHEBI:22950 is_a: CHEBI:33566 [Term] id: CHEBI:59106 name: 5,6-dimethyl-3-pentadecylcatechol def: "Catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group." [] synonym: "3,4-dimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-di-Me-PDC" RELATED [ChEBI:] synonym: "3,4-dimethyl-6-pentadecylcatechol" RELATED [ChEBI:] synonym: "C23H40O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20(3)22(24)23(21)25/h18,24-25H,4-17H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PICSKMJWWDBMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 [Term] id: CHEBI:59109 name: 4,5,6-trimethyl-3-pentadecylcatechol def: "Catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group." [] synonym: "3,4,5-trimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5,6-tri-Me-PDC" RELATED [ChEBI:] synonym: "3,4,5-trimethyl-6-pentadecylcatechol" RELATED [ChEBI:] synonym: "C24H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(3)19(2)21(4)23(25)24(22)26/h25-26H,5-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LDSXBSAASMZCGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3742608 "PubMed citation" xref: ChemIDplus:16273-19-1 "CAS Registry Number" xref: Beilstein:3062782 "Beilstein Registry Number" is_a: CHEBI:33566 [Term] id: CHEBI:59111 name: 3-pentadecylcatechol alt_id: CHEBI:103066 def: "Catechol substituted at position 3 with a pentadecyl group." [] synonym: "3-n-Pentadecylcatechol" RELATED [ChemIDplus:] synonym: "Dihydrorhengol" RELATED [ChemIDplus:] synonym: "3-Pentadecylcatechol" EXACT [ChemIDplus:] synonym: "3-n-Pentadecylpyrocatechol" RELATED [ChemIDplus:] synonym: "3-Pentadecacatechol" RELATED [ChemIDplus:] synonym: "3-Pentadecyl-benzene-1,2-diol" RELATED [ChEMBL:] synonym: "Hydroureshiol" RELATED [ChemIDplus:] synonym: "Tetrahydrourushiol" RELATED [ChemIDplus:] synonym: "3-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "PDC" RELATED [ChEBI:] synonym: "C21H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQTMTQZSOJMZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3742608 "PubMed citation" xref: Beilstein:1885390 "Beilstein Registry Number" xref: CiteXplore:10651166 "PubMed citation" xref: ChemIDplus:492-89-7 "CAS Registry Number" is_a: CHEBI:33566 [Term] id: CHEBI:59112 name: 3-heptadecylcatechol def: "Catechol substituted at position 3 with a heptadecyl group." [] synonym: "3-n-heptadecylcatechol" RELATED [ChEBI:] synonym: "3-heptadecylpyrocatechol" RELATED [ChEBI:] synonym: "3-heptadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-n-heptadecylpyrocatechol" RELATED [ChEBI:] synonym: "HDC" RELATED [ChEBI:] synonym: "3-Heptadecyl-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "C23H40O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DXRKLUVKXMAMOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2385701 "Beilstein Registry Number" xref: ChemIDplus:5862-27-1 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 [Term] id: CHEBI:28979 name: 4'-chlorobiphenyl-2,3-diol alt_id: CHEBI:19317 alt_id: CHEBI:883 def: "A diol that has formula C12H9ClO2." [] synonym: "4'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(-c2ccc(Cl)cc2)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSRTUCUOATCJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8410406 "Beilstein Registry Number" xref: UM-BBD:119386-13-9 "CAS Registry Number" xref: ChEBI:c0179 "UM-BBD compID" xref: KEGG COMPOUND:C06586 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16205 relationship: has_functional_parent CHEBI:27757 is_a: CHEBI:23824 is_a: CHEBI:36683 is_a: CHEBI:33566 [Term] id: CHEBI:28974 name: (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10463 alt_id: CHEBI:23278 def: "A cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively." [] synonym: "(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H11ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTJOUWLKSMLFP-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:119386-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C06585 "KEGG COMPOUND" xref: ChEBI:c0178 "UM-BBD compID" relationship: has_functional_parent CHEBI:32922 relationship: has_functional_parent CHEBI:28979 is_a: CHEBI:23469 is_a: CHEBI:36683 [Term] id: CHEBI:49509 name: 2',6'-dichlorobiphenyl-2,3-diol alt_id: CHEBI:32923 alt_id: CHEBI:49508 def: "A hydroxybiphenyl in which one of the phenyl rings is substituted at C-2 and C-3 by hydroxy groups while the other is chloro-substituted at the 2- and 6- positions." [] synonym: "2',6'-dichloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" RELATED [PDBeChem:] synonym: "C12H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1O)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCZUCSAAGDCHHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BP6 "PDBeChem" is_a: CHEBI:24681 is_a: CHEBI:36683 is_a: CHEBI:33566 relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:49512 name: 2'-chlorobiphenyl-2,3-diol alt_id: CHEBI:49511 alt_id: CHEBI:32919 def: "A hydroxybiphenyl in which one of the phenyl rings is substituted at C-2 and C-3 by hydroxy groups while the other is chloro-substituted at the 2-position." [] synonym: "2'-CHLORO-BIPHENYL-2,3-DIOL" RELATED [PDBeChem:] synonym: "2'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9ClO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1O)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNGROCQMAKYWRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BP3 "PDBeChem" xref: Beilstein:8410416 "Beilstein Registry Number" is_a: CHEBI:24681 is_a: CHEBI:33566 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:62729 name: 3-(all-trans-polyprenyl)benzene-1,2-diol def: "Any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group." [] synonym: "2-all-trans-polyprenyl-6-hydroxyphenol" RELATED [ChEBI:] synonym: "3-(all-trans-polyprenyl)benzene-1,2-diol" EXACT [UniProt:] synonym: "3-(all-trans-polyprenyl)catechol" RELATED [ChEBI:] synonym: "3-(all-trans-polyprenyl)catechols" RELATED [ChEBI:] synonym: "C6H6O2.(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNAMDTZXWFAQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8703953 "PubMed citation" xref: CiteXplore:10419476 "PubMed citation" is_a: CHEBI:33566 [Term] id: CHEBI:1233 name: 3-(all-trans-octaprenyl)benzene-1,2-diol alt_id: CHEBI:62730 def: "A 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety." [] synonym: "3-(all-trans-octaprenyl)benzene-1,2-diol" EXACT [UniProt:] synonym: "2-Octaprenyl-6-hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H70O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPGYMZVNLIZLD-BQFKTQOQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05811 "KEGG COMPOUND" xref: CiteXplore:8703953 "PubMed citation" xref: CiteXplore:10419476 "PubMed citation" xref: MetaCyc:2-OCTAPRENYL-6-HYDROXYPHENOL "MetaCyc" is_a: CHEBI:62729 [Term] id: CHEBI:64415 name: violaceol I def: "An aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp." [] synonym: "ethericin A" RELATED [ChEBI:] synonym: "3,3'-oxybis(5-methylbenzene-1,2-diol)" EXACT IUPAC_NAME [IUPAC:] synonym: "violaceol-I" RELATED [ChEBI:] synonym: "aspermutarubrol" RELATED [ChEBI:] synonym: "violacerol-I" RELATED [ChEBI:] synonym: "C14H14O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O5/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,15-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRZXKRQRZJMBFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21658102 "PubMed citation" xref: ChemIDplus:68027-81-6 "CAS Registry Number" xref: Beilstein:1995718 "Beilstein Registry Number" xref: CiteXplore:19245260 "PubMed citation" xref: CiteXplore:21072776 "PubMed citation" xref: CiteXplore:12843584 "PubMed citation" is_a: CHEBI:33566 relationship: has_role CHEBI:25442 is_a: CHEBI:35618 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64518 name: cordyol C synonym: "Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCUIHYCLCWYXKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33566 relationship: has_functional_parent CHEBI:39258 is_a: CHEBI:35618 relationship: has_role CHEBI:26619 [Term] id: CHEBI:31432 name: corynebactin def: "A crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron." [] synonym: "Bacillibactin" RELATED [KEGG COMPOUND:] synonym: "N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "Corynebactin" EXACT [KEGG COMPOUND:] synonym: "C39H42N6O18" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCQTVEFBFUNTGM-BDVHUIKKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22514641 "PubMed citation" xref: CiteXplore:16390102 "PubMed citation" xref: CiteXplore:21673962 "PubMed citation" xref: CiteXplore:11890782 "PubMed citation" xref: KEGG COMPOUND:C12219 "KEGG COMPOUND" xref: KEGG COMPOUND:95536-41-7 "CAS Registry Number" xref: MetaCyc:CPD-9984 "MetaCyc" xref: CiteXplore:19673474 "PubMed citation" xref: CiteXplore:17012385 "PubMed citation" xref: Reaxys:10414456 "Reaxys Registry Number" xref: CiteXplore:11112781 "PubMed citation" xref: CiteXplore:12377042 "PubMed citation" xref: CiteXplore:19816776 "PubMed citation" is_a: CHEBI:37409 relationship: has_role CHEBI:26672 is_a: CHEBI:33566 is_a: CHEBI:51026 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28855 name: enterobactin alt_id: CHEBI:23923 alt_id: CHEBI:4799 def: "A siderophore produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella." [] synonym: "H6ent" RELATED [ChEBI:] synonym: "N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-(3R*,7R*,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide)" RELATED [ChemIDplus:] synonym: "Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester" RELATED [KEGG COMPOUND:] synonym: "Enterochelin" RELATED [KEGG COMPOUND:] synonym: "Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester" RELATED [KEGG COMPOUND:] synonym: "Enterobactin" EXACT [KEGG COMPOUND:] synonym: "C30H27N3O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:280585 "ChEMBL COMPOUND" xref: Beilstein:1420020 "Beilstein Registry Number" xref: Gmelin:781435 "Gmelin Registry Number" xref: ChemIDplus:28384-96-5 "CAS Registry Number" xref: KEGG COMPOUND:28384-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C05821 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:38150 is_a: CHEBI:37409 is_a: CHEBI:33659 is_a: CHEBI:33566 is_a: CHEBI:51026 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:26672 [Term] id: CHEBI:23138 name: chlorocatechol is_a: CHEBI:33566 is_a: CHEBI:36683 [Term] id: CHEBI:27715 name: 3-chlorocatechol alt_id: CHEBI:1474 alt_id: CHEBI:19986 def: "A chlorocatechol that has formula C6H5ClO2." [] synonym: "3-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "3-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQKDZDYQXPOXEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:601665 "Gmelin Registry Number" xref: ChemIDplus:4018-65-9 "CAS Registry Number" xref: Beilstein:1936442 "Beilstein Registry Number" xref: KEGG COMPOUND:C05618 "KEGG COMPOUND" xref: KEGG COMPOUND:4018-65-9 "CAS Registry Number" xref: ChEBI:c0144 "UM-BBD compID" is_a: CHEBI:23138 [Term] id: CHEBI:27772 name: 4-chlorocatechol alt_id: CHEBI:20338 alt_id: CHEBI:1806 def: "A chlorocatechol that has formula C6H5ClO2." [] synonym: "4-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "4-chloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "4-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(Cl)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:602391 "Gmelin Registry Number" xref: ChemIDplus:2138-22-9 "CAS Registry Number" xref: Beilstein:1907691 "Beilstein Registry Number" xref: ChEBI:c0296 "UM-BBD compID" xref: KEGG COMPOUND:2138-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C02375 "KEGG COMPOUND" is_a: CHEBI:23138 [Term] id: CHEBI:23699 name: dichlorocatechol is_a: CHEBI:23138 [Term] id: CHEBI:15788 name: 3,5-dichlorocatechol alt_id: CHEBI:19905 alt_id: CHEBI:1401 alt_id: CHEBI:11707 def: "A dichlorocatechol that has formula C6H4Cl2O2." [] synonym: "3,5-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSXYVLIPQMXCBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13673-92-2 "CAS Registry Number" xref: Gmelin:936961 "Gmelin Registry Number" xref: Beilstein:2209259 "Beilstein Registry Number" xref: ChEBI:c0290 "UM-BBD compID" xref: KEGG COMPOUND:13673-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C02933 "KEGG COMPOUND" is_a: CHEBI:23699 [Term] id: CHEBI:28318 name: 3,6-dichlorocatechol alt_id: CHEBI:19916 alt_id: CHEBI:1415 def: "A dichlorocatechol that has formula C6H4Cl2O2." [] synonym: "3,6-dichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,6-dichloropyrocatechol" RELATED [UM-BBD:] synonym: "3,6-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)ccc(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLCABUKQCUOXNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1867514 "Beilstein Registry Number" xref: ChemIDplus:3938-16-7 "CAS Registry Number" xref: ChEBI:c0590 "UM-BBD compID" xref: KEGG COMPOUND:C07094 "KEGG COMPOUND" xref: KEGG COMPOUND:3938-16-7 "CAS Registry Number" is_a: CHEBI:23699 [Term] id: CHEBI:26889 name: tetrachlorocatechol def: "A chlorocatechol that has formula C6H2Cl4O2." [] synonym: "tetrachloropyrocatechol" RELATED [ChemIDplus:] synonym: "tetrachlorocatechol" EXACT [UM-BBD:] synonym: "tetrachloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,4,5,6-tetrachlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5,6-tetrachlorocatechol" RELATED [ChemIDplus:] synonym: "C6H2Cl4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRBMVWQICIXSEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0735 "UM-BBD compID" xref: Beilstein:1876366 "Beilstein Registry Number" xref: Gmelin:3937 "Gmelin Registry Number" xref: ChemIDplus:1198-55-6 "CAS Registry Number" is_a: CHEBI:23138 relationship: has_functional_parent CHEBI:18855 [Term] id: CHEBI:27097 name: trichlorocatechol is_a: CHEBI:23138 [Term] id: CHEBI:32971 name: 3,4,6-trichlorocatechol alt_id: CHEBI:19870 alt_id: CHEBI:31090 def: "A trichlorocatechol that has formula C6H3Cl3O2." [] synonym: "3,4,6-trichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-trichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,4,6-trichloropyrocatechol" RELATED [ChemIDplus:] synonym: "3,4,6-Trichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cc(Cl)c(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZHZRJKVYOHNTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2261080 "Beilstein Registry Number" xref: ChemIDplus:32139-72-3 "CAS Registry Number" xref: ChEBI:c0485 "UM-BBD compID" xref: KEGG COMPOUND:C12831 "KEGG COMPOUND" xref: KEGG COMPOUND:32139-72-3 "CAS Registry Number" is_a: CHEBI:27097 [Term] id: CHEBI:28288 name: 5-chloro-3-methylcatechol alt_id: CHEBI:20559 alt_id: CHEBI:2044 def: "A methylcatechol that has formula C7H7ClO2." [] synonym: "5-chloro-3-methyl-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "5-chloro-3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloro-3-methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H7ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(Cl)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DEMKYMVOIBWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2327399 "Beilstein Registry Number" xref: ChemIDplus:31934-88-0 "CAS Registry Number" xref: KEGG COMPOUND:C03591 "KEGG COMPOUND" is_a: CHEBI:23138 is_a: CHEBI:25289 [Term] id: CHEBI:46745 name: 2,3-dihydroxy-DDT alt_id: CHEBI:19314 alt_id: CHEBI:880 def: "A chlorocatechol that has formula C14H9Cl5O2." [] synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy DDT" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "C14H9Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCDSWTZUKCXFRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0420 "UM-BBD compID" xref: KEGG COMPOUND:C06650 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16130 is_a: CHEBI:23138 [Term] id: CHEBI:46744 name: DDT-2,3-dihydrodiol def: "The cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions." [] synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11Cl5O2" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSABQSGIWIDCHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:46745 is_a: CHEBI:23469 [Term] id: CHEBI:46743 name: (1S,2S)-DDT-2,3-dihydrodiol alt_id: CHEBI:10465 alt_id: CHEBI:23280 def: "A DDT-2,3-dihydrodiol that has formula C14H11Cl5O2." [] synonym: "(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-Dihydrodiol DDT" RELATED [KEGG COMPOUND:] synonym: "C14H11Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSABQSGIWIDCHM-LWNNLKQOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06649 "KEGG COMPOUND" xref: UM-BBD:c0419 "UM-BBD compID" is_a: CHEBI:46744 [Term] id: CHEBI:18887 name: cyclohexa-3,5-diene-1,2-diol def: "A catechol that has formula C6H8O2." [] synonym: "cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dihydrobenzene-1,2-diol" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3233703 "Beilstein Registry Number" is_a: CHEBI:33566 relationship: has_parent_hydride CHEBI:37610 [Term] id: CHEBI:16190 name: cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:12788 alt_id: CHEBI:12799 alt_id: CHEBI:23264 alt_id: CHEBI:10457 def: "A cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "cis-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:] synonym: "rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-Benzeneglycol" RELATED [KEGG COMPOUND:] synonym: "cis-Cyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:200913 "Gmelin Registry Number" xref: UM-BBD:c0143 "UM-BBD compID" xref: Beilstein:2205169 "Beilstein Registry Number" xref: ChemIDplus:17793-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C04091 "KEGG COMPOUND" is_a: CHEBI:18887 [Term] id: CHEBI:19981 name: (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol def: "An organochlorine compound that has formula C6H7ClO2." [] synonym: "(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H7ClO2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(Cl)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEKJBAXHIQWXBY-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0138 "UM-BBD compID" xref: Beilstein:7073833 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:28957 name: 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:19915 alt_id: CHEBI:1414 def: "An organochlorine compound that has formula C6H6Cl2O2." [] synonym: "rel-(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" RELATED [IUPAC:] synonym: "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=NPONHQROCKGAME-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0592 "UM-BBD compID" xref: KEGG COMPOUND:C07093 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:19869 name: (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol def: "An organochlorine compound that has formula C6H5Cl3O2." [] synonym: "(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H5Cl3O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REPDFJGEZLAWCC-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0484 "UM-BBD compID" relationship: has_parent_hydride CHEBI:37610 relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:16740 name: trans-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:27037 synonym: "rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3195290 "Beilstein Registry Number" xref: Gmelin:1866786 "Gmelin Registry Number" is_a: CHEBI:18887 [Term] id: CHEBI:10702 name: (1R,2R)-cyclohexa-3,5-diene-1,2-diol def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1928465 "Beilstein Registry Number" xref: KEGG COMPOUND:C04221 "KEGG COMPOUND" xref: Beilstein:4658201 "Beilstein Registry Number" is_a: CHEBI:16740 relationship: is_enantiomer_of CHEBI:12855 [Term] id: CHEBI:12855 name: (1S,2S)-cyclohexa-3,5-diene-1,2-diol def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "(1S,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2324500 "Beilstein Registry Number" xref: Beilstein:4658202 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:10702 is_a: CHEBI:16740 [Term] id: CHEBI:20016 name: 3-ethylcatechols is_a: CHEBI:33566 [Term] id: CHEBI:16572 name: 3-ethylcatechol alt_id: CHEBI:11794 alt_id: CHEBI:20015 alt_id: CHEBI:1500 def: "An aromatic diol that consists of catechol bearing a single ethyl substituent at position 3." [] synonym: "3-ethylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethyl-benzene-1,2-diol" RELATED [ChEBI:] synonym: "2,3-dihydroxyethylbenzene" RELATED [ChEBI:] synonym: "2,3-Dihydroxyethylbenzene" RELATED [KEGG COMPOUND:] synonym: "3-Ethyl-benzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "3-Ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2326443 "Reaxys Registry Number" xref: ChemIDplus:933-99-3 "CAS Registry Number" xref: ChEBI:c0274 "UM-BBD compID" xref: KEGG COMPOUND:C06728 "KEGG COMPOUND" xref: KEGG COMPOUND:933-99-3 "CAS Registry Number" is_a: CHEBI:20016 [Term] id: CHEBI:16843 name: cis-1,2-dihydro-3-ethylcatechol alt_id: CHEBI:10456 alt_id: CHEBI:23263 alt_id: CHEBI:12787 def: "A 3-ethylcatechol that has formula C8H12O2." [] synonym: "rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-Dihydroxy-2,3-dihydroethylbenzene" RELATED [KEGG COMPOUND:] synonym: "cis-1,2-Dihydro-3-ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "cis-2,3-dihydroxy-2,3-dihydroethylbenzene" RELATED [ChEBI:] synonym: "cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene" RELATED [ChEBI:] synonym: "cis-1,2-dihydro-3-ethylcatechol" EXACT [ChEBI:] synonym: "C8H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BACDCBUEYBFLFV-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:66008-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C06727 "KEGG COMPOUND" xref: ChEBI:c0273 "UM-BBD compID" is_a: CHEBI:20016 [Term] id: CHEBI:28708 name: 3-Isopropylcatechol alt_id: CHEBI:20093 alt_id: CHEBI:1564 is_a: CHEBI:33566 [Term] id: CHEBI:27739 name: 3-Vinylcatechol alt_id: CHEBI:20206 alt_id: CHEBI:1672 is_a: CHEBI:33566 [Term] id: CHEBI:20412 name: 4-hydroxymethylcatechol is_a: CHEBI:33566 [Term] id: CHEBI:16318 name: 4-nitrocatechol alt_id: CHEBI:40103 alt_id: CHEBI:20456 alt_id: CHEBI:1912 alt_id: CHEBI:12033 def: "A catechol that has formula C6H5NO4." [] synonym: "4-Nitropyrocatechol" RELATED [ChemIDplus:] synonym: "4-nitrobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-4-nitrobenzene" RELATED [UM-BBD:] synonym: "4-Nitrocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:160120 "ChEMBL COMPOUND" xref: ChEBI:c0263 "UM-BBD compID" xref: KEGG COMPOUND:C02235 "KEGG COMPOUND" xref: KEGG COMPOUND:3316-09-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57730 is_a: CHEBI:33566 [Term] id: CHEBI:25289 name: methylcatechols is_a: CHEBI:33566 [Term] id: CHEBI:18404 name: 3-methylcatechol alt_id: CHEBI:887 alt_id: CHEBI:43829 alt_id: CHEBI:11857 alt_id: CHEBI:20127 def: "A methylcatechol that has formula C7H8O2." [] synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "3-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxytoluene" RELATED [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:750723 "ChEMBL COMPOUND" xref: KEGG COMPOUND:488-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C02923 "KEGG COMPOUND" xref: ChEBI:c0125 "UM-BBD compID" is_a: CHEBI:25289 [Term] id: CHEBI:27472 name: 3-tert-Butyl-5-methylcatechol alt_id: CHEBI:20203 alt_id: CHEBI:1682 is_a: CHEBI:25289 [Term] id: CHEBI:17254 name: 4-methylcatechol alt_id: CHEBI:20442 alt_id: CHEBI:12025 alt_id: CHEBI:1897 alt_id: CHEBI:43962 def: "A methylcatechol having a single methyl substituent at the 4-position." [] synonym: "Homopyrocatechol" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "2-Hydroxy-4-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "p-Methylcatechol" RELATED [ChemIDplus:] synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Homocatechol" RELATED [ChemIDplus:] synonym: "Toluene-3,4-diol" RELATED [ChemIDplus:] synonym: "p-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "3,4-dihydroxytoluene" RELATED [ChEBI:] synonym: "4-methyl-1,2-benzenediol" RELATED [ChEBI:] synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [ChEBI:] synonym: "4-Methyl-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [KEGG COMPOUND:] synonym: "4-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "3,4-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:452-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:452-86-8 "CAS Registry Number" xref: Reaxys:636512 "Reaxys Registry Number" xref: ChEMBL:366146 "ChEMBL COMPOUND" xref: CiteXplore:18499097 "PubMed citation" xref: ChEBI:c0126 "UM-BBD compID" xref: KEGG COMPOUND:C06730 "KEGG COMPOUND" relationship: has_role CHEBI:59174 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:22586 is_a: CHEBI:25289 [Term] id: CHEBI:25288 name: methylcatechol is_a: CHEBI:25289 [Term] id: CHEBI:24646 name: hydroquinones def: "Benzenediol compounds having the hydroxy substituents in the 1- and 4-positions." [] is_a: CHEBI:33570 [Term] id: CHEBI:13769 name: aminohydroquinone def: "A hydroquinone that has formula C6H7NO2." [] synonym: "2-aminobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBXKRBZKPQBLOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2802548 "Beilstein Registry Number" is_a: CHEBI:24646 [Term] id: CHEBI:51475 name: naphthohydroquinone synonym: "naphthohydroquinones" RELATED [ChEBI:] synonym: "naphthohydroquinone" EXACT [ChEBI:] is_a: CHEBI:24646 [Term] id: CHEBI:25480 name: naphthohydroquinone antibiotic is_a: CHEBI:49319 is_a: CHEBI:51475 [Term] id: CHEBI:26895 name: tetracyclines def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] is_a: CHEBI:26188 is_a: CHEBI:25480 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:15808 name: 12-dehydrotetracycline alt_id: CHEBI:11316 alt_id: CHEBI:739 alt_id: CHEBI:19136 def: "The 12-dehydro derivative of tetracycline." [] synonym: "(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Dehydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "C22H22N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAVZCXHIINBQU-ILGMQVKHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03206 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57522 is_a: CHEBI:26895 [Term] id: CHEBI:28461 name: 4-Dedimethyl-6-dehydro-anhydrotetracycline alt_id: CHEBI:1818 alt_id: CHEBI:20354 is_a: CHEBI:26895 [Term] id: CHEBI:28392 name: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline alt_id: CHEBI:20355 alt_id: CHEBI:1819 is_a: CHEBI:26895 [Term] id: CHEBI:28408 name: 4-Dedimethylamino-4-oxo-anhydrotetracycline alt_id: CHEBI:1820 alt_id: CHEBI:20356 is_a: CHEBI:26895 [Term] id: CHEBI:17146 name: anhydrotetracycline alt_id: CHEBI:2728 alt_id: CHEBI:13833 alt_id: CHEBI:22559 def: "A tetracycline that has formula C22H22N2O7." [] synonym: "(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Anhydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "C22H22N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXCVEERYMJZMMM-DOCRCCHOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:786454 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02811 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:58032 is_a: CHEBI:26895 [Term] id: CHEBI:27644 name: Chlortetracycline alt_id: CHEBI:23164 alt_id: CHEBI:3653 is_a: CHEBI:26895 [Term] id: CHEBI:27701 name: oxytetracycline alt_id: CHEBI:521157 alt_id: CHEBI:596903 alt_id: CHEBI:25811 alt_id: CHEBI:7871 def: "A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae." [] synonym: "5-Hydroxytetracycline" RELATED [ChemIDplus:] synonym: "Oxytetracycline (anhydrous)" RELATED [ChemIDplus:] synonym: "Oxyterracine" RELATED [ChemIDplus:] synonym: "oxitetraciclina" RELATED INN [ChemIDplus:] synonym: "Oxyterracin" RELATED [ChemIDplus:] synonym: "oxytetracyclinum" RELATED INN [ChemIDplus:] synonym: "(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxytetracyclin" RELATED [ChemIDplus:] synonym: "Oxytetracycline amphoteric" RELATED [ChemIDplus:] synonym: "C22H24N2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVCMVBTMGNXQD-PXOLEDIWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2686362 "Beilstein Registry Number" xref: DrugBank:DB00595 "DrugBank" xref: Reaxys:2714587 "Reaxys Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Wikipedia:Oxytetracycline "Wikipedia" xref: ChemIDplus:79-57-2 "CAS Registry Number" xref: Beilstein:2714587 "Beilstein Registry Number" xref: Gmelin:623487 "Gmelin Registry Number" xref: ChEMBL:17870541 "PubMed citation" xref: ChEBI:LMPK07000005 "LIPID MAPS instance" xref: ChEMBL:17638695 "PubMed citation" xref: KEGG COMPOUND:79-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C06624 "KEGG COMPOUND" relationship: has_role CHEBI:36047 is_a: CHEBI:26895 [Term] id: CHEBI:27902 name: tetracycline alt_id: CHEBI:26894 alt_id: CHEBI:45729 alt_id: CHEBI:9474 def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." [] synonym: "tetracycline" EXACT [ChEBI:] synonym: "Tetracyclin" RELATED [ChEBI:] synonym: "Achromycin" RELATED [ChEBI:] synonym: "Liquamycin" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:] synonym: "Deschlorobiomycin" RELATED [ChemIDplus:] synonym: "Anhydrotetracycline" RELATED [DrugBank:] synonym: "Tsiklomitsin" RELATED [ChemIDplus:] synonym: "tetracycline" RELATED INN [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyclinum" RELATED INN [ChemIDplus:] synonym: "Tetrazyklin" RELATED [ChEBI:] synonym: "Abramycin" RELATED [ChemIDplus:] synonym: "TETRACYCLINE" EXACT [PDBeChem:] synonym: "Tetracycline" EXACT [KEGG COMPOUND:] synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1103368 "Gmelin Registry Number" xref: CiteXplore:18326855 "PubMed citation" xref: CiteXplore:12934399 "PubMed citation" xref: CiteXplore:11744940 "PubMed citation" xref: CiteXplore:15825421 "PubMed citation" xref: CiteXplore:16749547 "PubMed citation" xref: DrugBank:DB00759 "DrugBank" xref: Patent:US2712517 "Patent" xref: Patent:US2886595 "Patent" xref: Patent:US3005023 "Patent" xref: ChEMBL:473985 "ChEMBL COMPOUND" xref: CiteXplore:19112759 "PubMed citation" xref: Reaxys:2230417 "Reaxys Registry Number" xref: CiteXplore:18406588 "PubMed citation" xref: CiteXplore:14585720 "PubMed citation" xref: MetaCyc:CPD0-1414 "MetaCyc" xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:2230417 "Beilstein Registry Number" xref: CiteXplore:15913752 "PubMed citation" xref: CiteXplore:16443056 "PubMed citation" xref: CiteXplore:19136803 "PubMed citation" xref: CiteXplore:11061623 "PubMed citation" xref: Patent:US3301899 "Patent" xref: CiteXplore:17260506 "PubMed citation" xref: Patent:US3019173 "Patent" xref: CiteXplore:17251127 "PubMed citation" xref: KEGG DRUG:D00201 "KEGG DRUG" xref: CiteXplore:11550419 "PubMed citation" xref: CiteXplore:19032078 "PubMed citation" xref: Wikipedia:Tetracycline "Wikipedia" xref: Patent:US2699054 "Patent" xref: ChemIDplus:60-54-8 "CAS Registry Number" xref: PDBeChem:TAC "PDBeChem" xref: KEGG COMPOUND:C06570 "KEGG COMPOUND" xref: KEGG COMPOUND:60-54-8 "CAS Registry Number" relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:48001 is_a: CHEBI:26895 [Term] id: CHEBI:50694 name: minocycline alt_id: CHEBI:6939 alt_id: CHEBI:44053 def: "A tetracenomycin that has formula C23H27N3O7." [] synonym: "minociclinum" RELATED INN [DrugBank:] synonym: "minociclina" RELATED INN [DrugBank:] synonym: "minocycline" RELATED INN [ChemIDplus:] synonym: "7-Dimethylamino-6-demethyl-6-deoxytetracycline" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Minocycline" EXACT [KEGG COMPOUND:] synonym: "(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "C23H27N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYKFCLLONBREIL-KVUCHLLUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10118-90-8 "CAS Registry Number" xref: Beilstein:3077644 "Beilstein Registry Number" xref: Patent:US3226436 "Patent" xref: LIPID MAPS:LMPK07000002 "LIPID MAPS instance" xref: DrugBank:DB01017 "DrugBank" xref: KEGG DRUG:D05045 "KEGG DRUG" xref: KEGG COMPOUND:10118-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C07225 "KEGG COMPOUND" xref: PDBeChem:MIY "PDBeChem" is_a: CHEBI:26895 is_a: CHEBI:48132 relationship: has_role CHEBI:36047 [Term] id: CHEBI:50845 name: doxycycline alt_id: CHEBI:42135 alt_id: CHEBI:4713 def: "Tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." [] synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "doxycyclinum" RELATED INN [ChemIDplus:] synonym: "5-hydroxy-alpha-6-deoxytetracycline" RELATED [ChemIDplus:] synonym: "doxycycline" RELATED INN [KEGG DRUG:] synonym: "Vibramycin" RELATED BRAND_NAME [DrugBank:] synonym: "doxycycline (anhydrous)" RELATED [ChemIDplus:] synonym: "Supracyclin" RELATED BRAND_NAME [DrugBank:] synonym: "doxiciclina" RELATED INN [ChemIDplus:] synonym: "Doxycyclin" RELATED [ChEBI:] synonym: "Jenacyclin" RELATED BRAND_NAME [DrugBank:] synonym: "6alpha-deoxy-5-oxytetracycline" RELATED [ChemIDplus:] synonym: "(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "Doxycycline" EXACT [KEGG COMPOUND:] synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00254 "DrugBank" xref: Reaxys:3041790 "Reaxys Registry Number" xref: Beilstein:3041790 "Beilstein Registry Number" xref: KEGG DRUG:D07876 "KEGG DRUG" xref: ChEMBL:471546 "ChEMBL COMPOUND" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:564-25-0 "CAS Registry Number" xref: Patent:US3200149 "Patent" xref: Patent:US3019260 "Patent" xref: Wikipedia:Doxycycline "Wikipedia" xref: PDBeChem:DXT "PDBeChem" xref: KEGG COMPOUND:564-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C06973 "KEGG COMPOUND" is_a: CHEBI:26895 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59040 name: lymecycline def: "Lymecycline is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the \"active transport\" process across the intestinal wall." [] synonym: "limeciclina" RELATED INN [ChemIDplus:] synonym: "lymecyclinum" RELATED INN [ChemIDplus:] synonym: "N-Lysinomethyltetracycline" RELATED [ChemIDplus:] synonym: "N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine" RELATED [ChemIDplus:] synonym: "Tetracycline-L-methylenelysine" RELATED [ChemIDplus:] synonym: "N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline" RELATED [ChemIDplus:] synonym: "lymecycline" RELATED INN [KEGG DRUG:] synonym: "Tetracycline-L-methylene lysine" RELATED [ChemIDplus:] synonym: "N(6)-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]carbonyl}amino)methyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide" RELATED [ChemIDplus:] synonym: "C29H38N4O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00256 "DrugBank" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:992-21-2 "CAS Registry Number" xref: ChemIDplus:992-21-2 "CAS Registry Number" xref: KEGG DRUG:D06884 "KEGG DRUG" is_a: CHEBI:26895 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:22582 [Term] id: CHEBI:59589 name: clomocycline def: "Tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia." [] synonym: "clomocyclina" RELATED INN [ChemIDplus:] synonym: "clomocyclinum" RELATED INN [ChemIDplus:] synonym: "chlormethylenecycline" RELATED [DrugBank:] synonym: "clomocycline" RELATED INN [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H25ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJGDLRSSCNAKGL-KMVLDZISSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D06885 "KEGG DRUG" xref: ChemIDplus:1181-54-0 "CAS Registry Number" xref: Patent:BE628142 "Patent" xref: DrugBank:DB00453 "DrugBank" xref: KEGG DRUG:1181-54-0 "CAS Registry Number" is_a: CHEBI:26895 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:48001 [Term] id: CHEBI:4392 name: demeclocycline alt_id: CHEBI:554084 def: "Tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective." [] synonym: "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChEBI:] synonym: "demeclocycline" RELATED INN [ChemIDplus:] synonym: "DMCTC" RELATED [KEGG DRUG:] synonym: "demeclocyclinum" RELATED INN [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "demeclociclina" RELATED INN [ChemIDplus:] synonym: "demethylchlortetracycline" RELATED [KEGG DRUG:] synonym: "6-demethyl-7-chlorotetracycline" RELATED [ChemIDplus:] synonym: "DMCT" RELATED [ChemIDplus:] synonym: "7-chloro-6-demethyltetracycline" RELATED [ChEBI:] synonym: "Demeclocycline" EXACT [ChEMBL:] synonym: "C21H21ClN2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMTDIUIBLCQGJB-SEYHBJAFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3012946 "Patent" xref: Patent:US3050446 "Patent" xref: KEGG DRUG:127-33-3 "CAS Registry Number" xref: Patent:US3019172 "Patent" xref: Patent:FR1344645 "Patent" xref: DrugBank:DB00618 "DrugBank" xref: Patent:US2878289 "Patent" xref: Wikipedia:Demeclocycline "Wikipedia" xref: KEGG DRUG:D03680 "KEGG DRUG" xref: Beilstein:2230579 "Beilstein Registry Number" xref: Patent:US3154476 "Patent" xref: ChemIDplus:127-33-3 "CAS Registry Number" is_a: CHEBI:26895 relationship: has_role CHEBI:36047 [Term] id: CHEBI:149836 name: tigecycline alt_id: CHEBI:473970 alt_id: CHEBI:29696 def: "Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms." [] synonym: "(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H39N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01079 "KEGG DRUG" xref: DrugBank:DB00560 "DrugBank" xref: ChemIDplus:220620-09-7 "CAS Registry Number" xref: Reaxys:8379453 "Reaxys Registry Number" xref: ChEMBL:17210772 "PubMed citation" xref: ChEMBL:17353249 "PubMed citation" xref: ChEMBL:17220399 "PubMed citation" xref: ChEMBL:17307973 "PubMed citation" xref: ChEMBL:17194827 "PubMed citation" xref: ChEMBL:17353238 "PubMed citation" xref: KEGG COMPOUND:C12012 "KEGG COMPOUND" xref: KEGG COMPOUND:220620-09-7 "CAS Registry Number" is_a: CHEBI:26895 relationship: has_role CHEBI:36047 [Term] id: CHEBI:63334 name: rolitetracycline def: "A derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group." [] synonym: "N-(1-Pyrrolidinylmethyl)-tetracycline" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "rolitetracycline" RELATED INN [KEGG DRUG:] synonym: "Pyrrolidino-methyl-tetracycline" RELATED [ChemIDplus:] synonym: "Reverin" RELATED [ChemIDplus:] synonym: "Synterin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "N-(Pyrrolidinomethyl)tetracycline" RELATED [ChemIDplus:] synonym: "rolitetraciclina" RELATED INN [ChemIDplus:] synonym: "rolitetracyclinum" RELATED INN [ChemIDplus:] synonym: "C27H33N3O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMEYVGGHISAPJR-IAHYZSEUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02282 "KEGG DRUG" xref: Reaxys:73191 "Reaxys Registry Number" xref: DrugBank:DB01301 "DrugBank" xref: CiteXplore:1650428 "PubMed citation" xref: Wikipedia:Rolitetracycline "Wikipedia" xref: KEGG DRUG:751-97-3 "CAS Registry Number" xref: ChemIDplus:751-97-3 "CAS Registry Number" xref: Patent:US3104240 "Patent" is_a: CHEBI:26895 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:50266 [Term] id: CHEBI:6805 name: methacycline def: "A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6." [] synonym: "6-Methylene-5-oxytetracycline" RELATED [ChemIDplus:] synonym: "Methacyclinum" RELATED [ChemIDplus:] synonym: "metacycline" RELATED INN [KEGG DRUG:] synonym: "(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "metaciclina" RELATED INN [ChemIDplus:] synonym: "6-Methylene-5-hydroxytetracycline" RELATED [ChemIDplus:] synonym: "metacyclinum" RELATED INN [ChemIDplus:] synonym: "Rondomycin" RELATED [ChemIDplus:] synonym: "6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline" RELATED [ChemIDplus:] synonym: "6-Methyleneoxytetracycline" RELATED [ChemIDplus:] synonym: "Methylenecycline" RELATED [ChemIDplus:] synonym: "6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline" RELATED [ChemIDplus:] synonym: "Tri-methacycline" RELATED [ChemIDplus:] synonym: "C22H22N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHIGBKBJSQVXNH-IWVLMIASSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04972 "KEGG DRUG" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:521082 "ChEMBL COMPOUND" xref: DrugBank:DB00931 "DrugBank" xref: Reaxys:2230316 "Reaxys Registry Number" xref: KEGG COMPOUND:C07654 "KEGG COMPOUND" xref: Wikipedia:Methacycline "Wikipedia" xref: Patent:US2984686 "Patent" xref: KEGG COMPOUND:914-00-1 "CAS Registry Number" xref: ChemIDplus:914-00-1 "CAS Registry Number" is_a: CHEBI:26895 relationship: has_role CHEBI:36047 [Term] id: CHEBI:22565 name: ansamycin is_a: CHEBI:25480 is_a: CHEBI:26188 relationship: has_role CHEBI:26619 [Term] id: CHEBI:26580 name: rifamycin is_a: CHEBI:22565 is_a: CHEBI:39270 [Term] id: CHEBI:28077 name: rifampicin alt_id: CHEBI:45308 alt_id: CHEBI:26577 alt_id: CHEBI:8858 def: "A N-iminopiperazine that has formula C43H58N4O12." [] synonym: "RFP" RELATED [DrugBank:] synonym: "rifampicinum" RELATED INN [DrugBank:] synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus:] synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "rifampicin" RELATED INN [KEGG DRUG:] synonym: "rifampicina" RELATED INN [DrugBank:] synonym: "Rifampicin" EXACT [KEGG COMPOUND:] synonym: "Rifampin" RELATED [KEGG COMPOUND:] synonym: "C43H58N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N" RELATED InChIKey [ChEBI:] xref: Patent:NL6509961 "Patent" xref: Patent:US3342810 "Patent" xref: DrugBank:DB01045 "DrugBank" xref: Beilstein:5723476 "Beilstein Registry Number" xref: KEGG DRUG:D00211 "KEGG DRUG" xref: ChemIDplus:13292-46-1 "CAS Registry Number" xref: PDBeChem:RFP "PDBeChem" xref: KEGG COMPOUND:13292-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C06688 "KEGG COMPOUND" is_a: CHEBI:46847 is_a: CHEBI:46920 relationship: has_role CHEBI:37416 is_a: CHEBI:26580 [Term] id: CHEBI:17876 name: rifamycin B alt_id: CHEBI:15053 alt_id: CHEBI:8859 alt_id: CHEBI:26578 def: "A rifamycin that has formula C39H49NO14." [] synonym: "4-O-(Carboxymethyl)rifamycin" RELATED [ChemIDplus:] synonym: "[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate" RELATED [ChemIDplus:] synonym: "Rifamycin B" EXACT [KEGG COMPOUND:] synonym: "C39H49NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQTCRTQCPJICLD-KTQDUKAHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK05000003 "LIPID MAPS instance" xref: KEGG COMPOUND:13929-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C01848 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58306 is_a: CHEBI:26580 [Term] id: CHEBI:16324 name: rifamycin O alt_id: CHEBI:15054 alt_id: CHEBI:8860 alt_id: CHEBI:26579 def: "A rifamycin that has formula C39H47NO14." [] synonym: "(2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone" RELATED [ChemIDplus:] synonym: "Rifamycin O" EXACT [KEGG COMPOUND:] synonym: "C39H47NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC1(OCC(=O)O1)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAFHKEAPVIWLJC-KQOHHTLASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK05000004 "LIPID MAPS instance" xref: KEGG COMPOUND:14487-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C01849 "KEGG COMPOUND" is_a: CHEBI:26580 [Term] id: CHEBI:45367 name: rifabutin alt_id: CHEBI:8857 alt_id: CHEBI:45364 def: "A rifamycin that has formula C46H62N4O11." [] synonym: "Rifabutin" EXACT [KEGG COMPOUND:] synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" RELATED [ChemIDplus:] synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" RELATED [ChemIDplus:] synonym: "Mycobutin (TN)" RELATED [KEGG DRUG:] synonym: "Rifabutin" EXACT [KEGG DRUG:] synonym: "4-N-isobutylspiropiperidylrifamycin S" RELATED [ChemIDplus:] synonym: "C46H62N4O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:497074 "ChEMBL COMPOUND" xref: Wikipedia:Rifabutin "Wikipedia" xref: KEGG DRUG:D00424 "KEGG DRUG" xref: KEGG COMPOUND:C07235 "KEGG COMPOUND" xref: KEGG COMPOUND:72559-06-9 "CAS Registry Number" xref: ChemIDplus:72559-06-9 "CAS Registry Number" is_a: CHEBI:26580 relationship: has_role CHEBI:33231 [Term] id: CHEBI:45304 name: rifapentine alt_id: CHEBI:45300 alt_id: CHEBI:8861 def: "A N-iminopiperazine that has formula C47H64N4O12." [] synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rifapentine" EXACT [KEGG COMPOUND:] synonym: "Priftin (TN)" RELATED [KEGG DRUG:] synonym: "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin" RELATED [ChemIDplus:] synonym: "Cyclopentylrifampicin" RELATED [ChemIDplus:] synonym: "C47H64N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDZCUPBHRAEYDL-GZAUEHORSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Rifapentine "Wikipedia" xref: ChEMBL:597291 "ChEMBL COMPOUND" xref: KEGG DRUG:D00879 "KEGG DRUG" xref: ChemIDplus:61379-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C08059 "KEGG COMPOUND" xref: KEGG COMPOUND:61379-65-5 "CAS Registry Number" is_a: CHEBI:46845 is_a: CHEBI:46847 relationship: has_role CHEBI:33231 relationship: has_role CHEBI:35816 is_a: CHEBI:26580 [Term] id: CHEBI:26790 name: streptovaricin is_a: CHEBI:22565 [Term] id: CHEBI:26253 name: polyprenylhydroquinone def: "A hydroquinone compound having a polyprenyl substituent in an unspecified position." [] is_a: CHEBI:24646 [Term] id: CHEBI:24233 name: geranylhydroquinone def: "A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group." [] synonym: "geroquinol" RELATED INN [ChemIDplus:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-diprenyl-1,4-hydroquinone" RELATED [ChEBI:] synonym: "trans-(3,7-dimethyl-2,6-octadienyl)hydroquinone" RELATED [ChEBI:] synonym: "geroquinolum" RELATED INN [ChemIDplus:] synonym: "geranyl-1,4-benzenediol" RELATED [ChEBI:] synonym: "trans-1,4-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)benzene" RELATED [ChEBI:] synonym: "C16H22O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSCRTFONTNMQBL-NTUHNPAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10457-66-6 "CAS Registry Number" xref: Reaxys:1972680 "Reaxys Registry Number" xref: KEGG COMPOUND:10457-66-6 "CAS Registry Number" xref: ChEBI:C10793 "KEGG COMPOUND" xref: ChEMBL:545441 "ChEMBL COMPOUND" is_a: CHEBI:26253 is_a: CHEBI:26873 [Term] id: CHEBI:61158 name: 3''-hydroxy-geranylhydroquinone def: "A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group." [] synonym: "3''-hydroxygeranylhydroquinone" RELATED [ChEBI:] synonym: "2-[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(CO)=C\\Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JIPPNUPHXUEYHJ-MLPAPPSSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C18132 "KEGG COMPOUND" is_a: CHEBI:26253 is_a: CHEBI:26873 relationship: has_functional_parent CHEBI:24233 [Term] id: CHEBI:16323 name: plastoquinol-1 alt_id: CHEBI:8261 alt_id: CHEBI:14844 alt_id: CHEBI:26161 def: "A polyprenylhydroquinone that has formula C23H36O2." [] synonym: "2,3-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Plastoquinol-1" EXACT [KEGG COMPOUND:] synonym: "C23H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(O)C(C)=C(C)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15,22-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=UKLRHNCCGMWPCV-OUBUNXTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02185 "KEGG COMPOUND" is_a: CHEBI:26253 [Term] id: CHEBI:28433 name: phyllohydroquinone alt_id: CHEBI:27303 alt_id: CHEBI:10011 def: "A polyprenylhydroquinone that has formula C31H48O2." [] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytonadiol" RELATED [ChemIDplus:] synonym: "vitamin K1 hydroquinone" RELATED [ChemIDplus:] synonym: "Vitamin K hydroquinone" RELATED [KEGG COMPOUND:] synonym: "C31H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUFJIHPUGZHTHL-NKFFZRIASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3168075 "Beilstein Registry Number" xref: ChemIDplus:572-96-3 "CAS Registry Number" xref: KEGG COMPOUND:572-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C03313 "KEGG COMPOUND" is_a: CHEBI:26253 [Term] id: CHEBI:18151 name: menaquinol alt_id: CHEBI:6748 alt_id: CHEBI:60024 alt_id: CHEBI:15028 alt_id: CHEBI:14581 alt_id: CHEBI:8783 alt_id: CHEBI:18158 alt_id: CHEBI:26525 def: "Any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.." [] synonym: "Vitamin K2 hydroquinone" RELATED [KEGG COMPOUND:] synonym: "Reduced vitamin K2" RELATED [KEGG COMPOUND:] synonym: "Reduced menaquinone" RELATED [KEGG COMPOUND:] synonym: "Menaquinol" EXACT [KEGG COMPOUND:] synonym: "a menaquinol" RELATED [UniProt:] synonym: "C11H10O2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDCOZNXXVWWVAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05819 "KEGG COMPOUND" is_a: CHEBI:26253 [Term] id: CHEBI:61684 name: menaquinol-8 def: "A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units." [] synonym: "reduced menaquinone-8" RELATED [ChEBI:] synonym: "MKH2-8" RELATED [ChEBI:] synonym: "2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Reduced menaquinone-8" RELATED [SUBMITTER:] synonym: "menaquinol-8" EXACT [UniProt:] synonym: "C51H74O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:] synonym: "InChIKey=OIEZRVBFVPGODT-WQWYCSGDSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:REDUCED-MENAQUINONE "MetaCyc" is_a: CHEBI:18151 relationship: has_role CHEBI:15022 [Term] id: CHEBI:64834 name: menaquinol-7 def: "A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units." [] synonym: "menaquinol(7)" RELATED [MetaCyc:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "MKH2-7" RELATED [MetaCyc:] synonym: "C46H66O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=VFGNPJRRTKMYKN-LJWNYQGCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:39776-47-1 "CAS Registry Number" xref: SUBMITTER:CPD-12125 "MetaCyc" xref: Reaxys:3087757 "Reaxys Registry Number" is_a: CHEBI:18151 relationship: has_role CHEBI:15022 [Term] id: CHEBI:55437 name: 2-demethylmenaquinol def: "A polyprenylnaphthohydroquinone compound having a polyprenyl substituent of unspecified chain-length at the 2-position." [] synonym: "a 2-demethylmenaquinol" RELATED [UniProt:] synonym: "2-demethylmenaquinols" RELATED [ChEBI:] synonym: "C15H16O2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCAWOWBPYYYZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26253 [Term] id: CHEBI:64806 name: demethylmenaquinol-7 def: "A 2-demethylmenaquinol having a side chain composed of seven isoprenoid units." [] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-demethylmenaquinol-7" RELATED [ChEBI:] synonym: "C45H64O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZDIMBXTVRBDS-SSQLMYNASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12117 "MetaCyc" is_a: CHEBI:55437 [Term] id: CHEBI:61873 name: 2-demethylmenaquinol-8 def: "A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of eight isoprenoid units." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H72O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=FGYPGICSXJEKCG-AENDIINCSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12115 "MetaCyc" is_a: CHEBI:55437 [Term] id: CHEBI:60655 name: 6-methoxy-2-octaprenylhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6." [] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-2-octaprenylquinol" RELATED [ChEBI:] synonym: "2-octaprenyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "C47H72O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=CZFRMASEEPTBAQ-MYCGWMCTSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:OCTAPRENYL-METHOXY-BENZOQUINONE "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:60656 name: 5-methoxy-2-methyl-3-octaprenylhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively." [] synonym: "6-methoxy-3-methyl-2-octaprenylhydroquinone" RELATED [ChEBI:] synonym: "5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-methoxy-3-methyl-2-octaprenylquinol" RELATED [ChEBI:] synonym: "5-methoxy-2-methyl-3-octaprenylquinol" RELATED [ChEBI:] synonym: "3-octaprenyl-2-methyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "C48H74O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=HDSGDGSLNMIMKU-KFSSTAEESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:OCTAPRENYL-METHYL-METHOXY-BENZQ "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:52970 name: ubiquinol-6 def: "A ubiquinol in which the polyprenyl substituent is hexaprenyl." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H60O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=DYOSCPIQEYRQEO-LPHQIWJTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2494092 "Beilstein Registry Number" is_a: CHEBI:17976 is_a: CHEBI:26253 [Term] id: CHEBI:61473 name: all-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively." [] synonym: "3-hexaprenyl-2-methyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol" RELATED [UniProt:] synonym: "2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-methoxy-3-methyl-2-hexaprenylhydroquinone" RELATED [ChEBI:] synonym: "6-methoxy-3-methyl-2-hexaprenylquinol" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-2-methyl-3-hexaprenylquinol" RELATED [ChEBI:] synonym: "5-methoxy-2-methyl-3-hexaprenylhydroquinone" RELATED [ChEBI:] synonym: "C38H58O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=ATQQULXELMEJIX-NSUIJKAQSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9045837 "PubMed citation" is_a: CHEBI:26253 [Term] id: CHEBI:61472 name: all-trans-6-methoxy-2-hexaprenylhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-3-hexaprenylhydroquinone" RELATED [ChEBI:] synonym: "5-methoxy-3-hexaprenylquinol" RELATED [ChEBI:] synonym: "3-hexaprenyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol" RELATED [UniProt:] synonym: "2-hexaprenyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-methoxy-2-hexaprenylquinol" RELATED [ChEBI:] synonym: "6-methoxy-2-hexaprenylhydroquinone" RELATED [ChEBI:] synonym: "C37H56O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAGWHOPYPMUKOK-FRICUITQSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:9045837 "PubMed citation" is_a: CHEBI:26253 [Term] id: CHEBI:61682 name: ubiquinol-8 def: "A ubiquinol in which the polyprenyl substituent is octaprenyl." [] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "ubiquinol(8)" RELATED [ChEBI:] synonym: "reduced coenzyme Q8" RELATED [ChEBI:] synonym: "ubiquinol-8" EXACT [UniProt:] synonym: "C49H76O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+" RELATED InChI [ChEBI:] synonym: "InChIKey=LOJUQFSPYHMHEO-SGHXUWJISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14244780 "Reaxys Registry Number" xref: SUBMITTER:CPD-9956 "MetaCyc" is_a: CHEBI:17976 is_a: CHEBI:26253 relationship: has_role CHEBI:35610 [Term] id: CHEBI:61705 name: 3-demethylubiquinol-8 def: "A polyprenylhydroquinone having the structure of ubiquinol-8 with hydroxy replacing methoxy at C-5." [] synonym: "OMHMB" RELATED [SUBMITTER:] synonym: "3-demethylubiquinol-8" EXACT [UniProt:] synonym: "2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol" RELATED [SUBMITTER:] synonym: "3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H74O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=QURLIMHPCRKMJP-WDXILIIOSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:OCTAPRENYL-METHYL-OH-METHOXY-BENZQ "MetaCyc" is_a: CHEBI:26253 relationship: is_tautomer_of CHEBI:27688 [Term] id: CHEBI:62192 name: plastoquinol def: "A polyprenylhydroquinone that results from the reduction of a plastoquinone to the corresponding hydroquinone." [] synonym: "plastoquinols" RELATED [ChEBI:] synonym: "C8H10O2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKFUDLTXRQQGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26253 [Term] id: CHEBI:28026 name: plastoquinol-9 alt_id: CHEBI:8260 alt_id: CHEBI:26160 def: "A plastoquinol in which an all-E nonaprenyl group is attached to position 5 of 2,3-dimethylhydroquinone." [] synonym: "(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-1,4-benzenediol" RELATED [ChemIDplus:] synonym: "2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "plastoquinol" RELATED [ChemIDplus:] synonym: "plastoquinol A" RELATED [KEGG COMPOUND:] synonym: "C53H82O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+" RELATED InChI [ChEBI:] synonym: "InChIKey=IJBLJLREWPLEPB-IQSNHBBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3819-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C16695 "KEGG COMPOUND" xref: Reaxys:11124806 "Reaxys Registry Number" is_a: CHEBI:62192 [Term] id: CHEBI:64180 name: 2-decaprenyl-6-methoxyhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-2-decaprenylhydroquinone" RELATED [ChEBI:] synonym: "6-decaprenyl-2-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-decaprenyl-2-methoxyhydroquinone" RELATED [ChEBI:] synonym: "2-decaprenyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:] synonym: "2-methoxy-6-decaprenylhydroquinone" RELATED [ChEBI:] synonym: "6-all-trans-decaprenyl-2-methoxy-1,4-benzoquinol" RELATED [SUBMITTER:] synonym: "C57H88O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:] synonym: "InChIKey=LIOKNOIJMJKVCG-RDSVHMIISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9869 "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:64181 name: 2-decaprenyl-6-methoxy-3-methylhydroquinone def: "A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively." [] synonym: "6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol" RELATED [ChEBI:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-3-methyl-2-decaprenylhydroquinone" RELATED [ChEBI:] synonym: "2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinol" RELATED [ChEBI:] synonym: "6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol" RELATED [SUBMITTER:] synonym: "C58H90O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=XCOXSBLQZPFVGK-RGIWONJESA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9871 "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:64182 name: 3-demethylubiquinol-10 def: "A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl, hydroxy and methoxy groups are also present at positions C-3, C-5 and C-6 respectively." [] synonym: "2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinol" RELATED [ChEBI:] synonym: "2-decaprenyl-5-hydroxy-6-methoxy-3-methylhydroquinone" RELATED [ChEBI:] synonym: "5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H90O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=VLMQNHNMQVLPQI-AVRCVIBKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9873 "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:64183 name: ubiquinol-10 def: "A ubiquinol in which the polyprenyl substituent is decaprenyl." [] synonym: "CoQ10H2" RELATED [HMDB:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "reduced coenzyme Q10" RELATED [ChEBI:] synonym: "ubiquinol(10)" RELATED [SUBMITTER:] synonym: "coenzyme Q10-H2" RELATED [ChEBI:] synonym: "C59H92O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+" RELATED InChI [ChEBI:] synonym: "InChIKey=QNTNKSLOFHEFPK-UPTCCGCDSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2011123505 "Patent" xref: Patent:WO2011132718 "Patent" xref: Patent:WO2009025277 "Patent" xref: CiteXplore:20815779 "PubMed citation" xref: CiteXplore:20667755 "PubMed citation" xref: Patent:WO2009025372 "Patent" xref: CiteXplore:19390647 "PubMed citation" xref: Patent:US2010234643 "Patent" xref: Patent:WO2009044852 "Patent" xref: Patent:US7524993 "Patent" xref: HMDB:HMDB13111 "HMDB" xref: Patent:CN101432256 "Patent" xref: CiteXplore:10993485 "PubMed citation" xref: CiteXplore:18173722 "PubMed citation" xref: CiteXplore:17228924 "PubMed citation" xref: CiteXplore:17955966 "PubMed citation" xref: CiteXplore:10416034 "PubMed citation" xref: CiteXplore:18021919 "PubMed citation" xref: SUBMITTER:CPD-9958 "MetaCyc" xref: Reaxys:2034916 "Reaxys Registry Number" xref: Patent:US2011136191 "Patent" xref: Patent:US2011124062 "Patent" xref: Patent:US2010168249 "Patent" xref: Patent:CN101842340 "Patent" xref: CiteXplore:11319712 "PubMed citation" xref: CiteXplore:22316107 "PubMed citation" xref: CiteXplore:15942122 "PubMed citation" xref: CiteXplore:17996879 "PubMed citation" xref: Patent:US2011263906 "Patent" is_a: CHEBI:26253 is_a: CHEBI:17976 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:59163 [Term] id: CHEBI:64253 name: 3-demethylubiquinol-6 def: "A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; additional methyl, hydroxy and methoxy groups are also present at positions C-3, C-5 and C-6 respectively." [] synonym: "2-hexaprenyl-3-methyl-5-hydroxy-6-methoxyhydroquinone" RELATED [ChEBI:] synonym: "5-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol" RELATED [SUBMITTER:] synonym: "C38H58O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQXNZNKHQXLVCV-HGJBZHBGSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX "MetaCyc" is_a: CHEBI:26253 [Term] id: CHEBI:17976 name: ubiquinol alt_id: CHEBI:27182 alt_id: CHEBI:15278 alt_id: CHEBI:9851 def: "A hydroquinone that has formula C14H20O4(C5H8)n." [] synonym: "coenzymes QH2" RELATED [ChEBI:] synonym: "ubiquinols" RELATED [ChEBI:] synonym: "a ubiquinol" RELATED [UniProt:] synonym: "reduced ubiquinone" RELATED [ChEBI:] synonym: "QH(2)" RELATED [ChEBI:] synonym: "Ubiquinol" EXACT [KEGG COMPOUND:] synonym: "QH2" RELATED [KEGG COMPOUND:] synonym: "CoQH2" RELATED [KEGG COMPOUND:] synonym: "C14H20O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TVLSKGDBUQMDPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56275-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C00390 "KEGG COMPOUND" is_a: CHEBI:24646 [Term] id: CHEBI:60899 name: ubiquinol-0 def: "The ubiquinol corresponding to ubiquinone-0." [] synonym: "coenzyme Q0 reduced form" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methylhydroquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinol" RELATED [ChEBI:] synonym: "ubiquinol-0" EXACT [UniProt:] synonym: "2,3-dimethoxy-5-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)cc(C)c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSBZYDDWLLIJJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1873939 "Reaxys Registry Number" xref: SUBMITTER:17981969 "PubMed citation" is_a: CHEBI:17976 [Term] id: CHEBI:25399 name: cresol synonym: "Kresole" RELATED [ChemIDplus:] synonym: "hydroxymethylbenzene" RELATED [ChemIDplus:] synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "cresylic acid" RELATED [ChemIDplus:] synonym: "hydroxytoluene" RELATED [ChEBI:] synonym: "Kresol" RELATED [ChEBI:] synonym: "cresols" RELATED [ChemIDplus:] synonym: "Hydroxytoluole" RELATED [ChemIDplus:] synonym: "mixed cresols" RELATED [ChemIDplus:] synonym: "acide cresylique" RELATED [ChEBI:] synonym: "cresol" EXACT [ChEBI:] synonym: "C7H8O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1319-77-3 "CAS Registry Number" is_a: CHEBI:24751 relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:33853 [Term] id: CHEBI:17231 name: m-cresol alt_id: CHEBI:11771 alt_id: CHEBI:1476 alt_id: CHEBI:19988 alt_id: CHEBI:41602 def: "A cresol that has formula C7H8O." [] synonym: "3-phenylphenol" RELATED [UniProt:] synonym: "metacresol" RELATED [ChemIDplus:] synonym: "m-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "m-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "meta-cresol" RELATED [NIST Chemistry WebBook:] synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-3-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "m-Cresol" EXACT [KEGG COMPOUND:] synonym: "3-Cresol" RELATED [KEGG COMPOUND:] synonym: "M-CRESOL" EXACT [PDBeChem:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:108-39-4 "CAS Registry Number" xref: Gmelin:101411 "Gmelin Registry Number" xref: Beilstein:506719 "Beilstein Registry Number" xref: ChEMBL:166996 "ChEMBL COMPOUND" xref: KEGG COMPOUND:108-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01467 "KEGG COMPOUND" xref: UM-BBD:c0282 "UM-BBD compID" xref: ChemIDplus:108-39-4 "CAS Registry Number" xref: PDBeChem:CRS "PDBeChem" is_a: CHEBI:25399 [Term] id: CHEBI:38683 name: 4-nitro-m-cresol def: "A C-nitro compound in which the nitro group is attached at C-4 of m-cresol." [] synonym: "5-Hydroxy-2-nitrotoluene" RELATED [ChemIDplus:] synonym: "3-methyl-4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitro-5-hydroxytoluene" RELATED [ChemIDplus:] synonym: "4-Nitro-3-cresol" RELATED [ChemIDplus:] synonym: "4-Nitro-5-methylphenol" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(O)ccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PIIZYNQECPTVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1868105 "Beilstein Registry Number" xref: ChemIDplus:2581-34-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17231 is_a: CHEBI:35716 [Term] id: CHEBI:17847 name: p-cresol alt_id: CHEBI:1816 alt_id: CHEBI:20352 alt_id: CHEBI:11981 alt_id: CHEBI:44726 def: "A cresol that has formula C7H8O." [] synonym: "paracresol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxy-4-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-methylphenol" RELATED [UniProt:] synonym: "p-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "p-tolyl alcohol" RELATED [ChemIDplus:] synonym: "4-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "4-Cresol" RELATED [KEGG COMPOUND:] synonym: "p-Cresol" EXACT [KEGG COMPOUND:] synonym: "P-CRESOL" EXACT [PDBeChem:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2779 "Gmelin Registry Number" xref: Beilstein:1305151 "Beilstein Registry Number" xref: NIST Chemistry WebBook:106-44-5 "CAS Registry Number" xref: ChEMBL:116995 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01468 "KEGG COMPOUND" xref: KEGG COMPOUND:106-44-5 "CAS Registry Number" xref: ChemIDplus:106-44-5 "CAS Registry Number" xref: UM-BBD:c0127 "UM-BBD compID" xref: PDBeChem:PCR "PDBeChem" is_a: CHEBI:25399 [Term] id: CHEBI:28054 name: o-cresol alt_id: CHEBI:25617 alt_id: CHEBI:10609 def: "A cresol that has formula C7H8O." [] synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1-methylbenzene" RELATED [ChemIDplus:] synonym: "orthocresol" RELATED [ChemIDplus:] synonym: "1-hydroxy-2-methylbenzene" RELATED [ChemIDplus:] synonym: "o-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "2-cresol" RELATED [ChemIDplus:] synonym: "2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "o-cresylic acid" RELATED [ChemIDplus:] synonym: "ortho-cresol" RELATED [ChemIDplus:] synonym: "2-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "o-Methylphenol" RELATED [KEGG COMPOUND:] synonym: "o-Cresol" EXACT [KEGG COMPOUND:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101619 "Gmelin Registry Number" xref: ChEMBL:166997 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:95-48-7 "CAS Registry Number" xref: Beilstein:506917 "Beilstein Registry Number" xref: ChemIDplus:95-48-7 "CAS Registry Number" xref: UM-BBD:c0281 "UM-BBD compID" xref: KEGG COMPOUND:C01542 "KEGG COMPOUND" xref: KEGG COMPOUND:95-48-7 "CAS Registry Number" is_a: CHEBI:25399 [Term] id: CHEBI:38487 name: 2-[(ethylsulfanyl)methyl]phenol def: "An alkyl sulfide that has formula C9H12OS." [] synonym: "2-[(ethylsulfanyl)methyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl 2-hydroxybenzyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-[(ethylthio)methyl]phenol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(Ethylthio)-o-cresol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZBBPVLBIUUYRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5924719 "Beilstein Registry Number" xref: NIST Chemistry WebBook:65370-06-1 "CAS Registry Number" xref: ChemIDplus:65370-06-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:28054 is_a: CHEBI:22327 [Term] id: CHEBI:39349 name: 4,6-dinitro-o-cresol def: "A dinitrophenol acaricide that has formula C7H6N2O5." [] synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "DNOC" RELATED [ChemIDplus:] synonym: "6-methyl-2,4-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "4,6-dinitro-o-cresol" EXACT [NIST Chemistry WebBook:] synonym: "3,5-dinitro-2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "Antinonnin" RELATED [NIST Chemistry WebBook:] synonym: "C7H6N2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXVONLUNISGICL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2054389 "Beilstein Registry Number" xref: NIST Chemistry WebBook:534-52-1 "CAS Registry Number" xref: ChEMBL:278297 "ChEMBL COMPOUND" xref: ChemIDplus:534-52-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:28054 relationship: has_functional_parent CHEBI:42017 is_a: CHEBI:39363 relationship: has_role CHEBI:39415 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:24527 [Term] id: CHEBI:63245 name: 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione def: "A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3." [] synonym: "3-hydroxy-9,10-seconandrosta-1,3,5(10)-triene-9,17-dione" RELATED [ChEBI:] synonym: "3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [UniProt:] synonym: "secophenol" RELATED [ChemIDplus:] synonym: "(8xi)-3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-secoandrosta-1,3,5(10)-triene-9,17-dione, 3-hydroxy-" RELATED [ChemIDplus:] synonym: "C19H24O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWXONJFCJAGEBA-RRSHCKCTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20448045 "PubMed citation" xref: ChemIDplus:2394-69-6 "CAS Registry Number" is_a: CHEBI:26616 is_a: CHEBI:33853 is_a: CHEBI:3992 [Term] id: CHEBI:38896 name: 3,4,5-trimethylphenol def: "A phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5." [] synonym: "5-Hydroxy-1,2,3-trimethylbenzene" RELATED [ChemIDplus:] synonym: "3,4,5-Hemimellitenol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-3,4,5-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(O)cc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FDQQNNZKEJIHMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:527-54-8 "CAS Registry Number" xref: ChemIDplus:527-54-8 "CAS Registry Number" xref: Reaxys:1907246 "Reaxys Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:34037 [Term] id: CHEBI:63804 name: 4-hydroxyphenytoin def: "A imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5." [] synonym: "(p-Hydroxyphenyl)phenylhydantoin" RELATED [ChemIDplus:] synonym: "5-(p-Hydroxyphenyl)-5-phenylhydantoin" RELATED [ChemIDplus:] synonym: "(Hydroxyphenyl)phenylhydantoin" RELATED [ChemIDplus:] synonym: "Hydroxydiphenylhydantoin" RELATED [ChemIDplus:] synonym: "p-Hydroxydiphenylhydantoin" RELATED [ChemIDplus:] synonym: "para-Hydroxyphenytoin" RELATED [ChemIDplus:] synonym: "5-(4-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyphenytoin" RELATED [ChemIDplus:] synonym: "4-Hydroxydiphenylhydantoin" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenytoin" RELATED [ChemIDplus:] synonym: "5-(4'-Hydroxyphenyl)-5-phenylhydantoin" RELATED [ChemIDplus:] synonym: "C15H12N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEDURHPFVXALT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6619238 "PubMed citation" xref: CiteXplore:4008572 "PubMed citation" xref: CiteXplore:6716263 "PubMed citation" xref: CiteXplore:7333696 "PubMed citation" xref: CiteXplore:1298726 "PubMed citation" xref: CiteXplore:20664118 "PubMed citation" xref: CiteXplore:6874875 "PubMed citation" xref: CiteXplore:9444669 "PubMed citation" xref: Reaxys:89178 "Reaxys Registry Number" xref: ChemIDplus:2784-27-2 "CAS Registry Number" xref: CiteXplore:4049465 "PubMed citation" xref: CiteXplore:6740735 "PubMed citation" is_a: CHEBI:24628 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:27612 relationship: has_role CHEBI:25212 [Term] id: CHEBI:36027 name: stilbenol is_a: CHEBI:26776 is_a: CHEBI:33853 [Term] id: CHEBI:34368 name: stilbene-4,4'-diol def: "A stilbenol that has formula C14H12O2." [] synonym: "4,4'-(1,2-ethenediyl)bisphenol" RELATED [ChemIDplus:] synonym: "4,4'-ethene-1,2-diyldiphenol" RELATED [IUPAC:] synonym: "4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-dihydroxystilbene" RELATED [ChemIDplus:] synonym: "4,4'-Dihydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "stilbene-4,4'-diol" EXACT [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14233 "KEGG COMPOUND" xref: KEGG COMPOUND:659-22-3 "CAS Registry Number" xref: ChemIDplus:659-22-3 "CAS Registry Number" xref: Beilstein:2329460 "Beilstein Registry Number" xref: Gmelin:1652560 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:36027 [Term] id: CHEBI:36012 name: trans-stilbene-4,4'-diol def: "A stilbene-4,4'-diol that has formula C14H12O2." [] synonym: "4,4'-(E)-ethene-1,2-diyldiphenol" RELATED [ChEBI:] synonym: "4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2250544 "Gmelin Registry Number" xref: ChEMBL:428208 "ChEMBL COMPOUND" xref: Beilstein:2048565 "Beilstein Registry Number" is_a: CHEBI:34368 relationship: has_parent_hydride CHEBI:36007 [Term] id: CHEBI:36390 name: 3,3'-dimethoxy-trans-stilbene-4,4'-diol def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." [] synonym: "2,2'-dimethoxy-4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(E)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "C16H16O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3209901 "Beilstein Registry Number" is_a: CHEBI:17501 relationship: has_functional_parent CHEBI:36012 [Term] id: CHEBI:36013 name: cis-stilbene-4,4'-diol def: "A stilbene-4,4'-diol that has formula C14H12O2." [] synonym: "4,4'-(Z)-ethene-1,2-diyldiphenol" RELATED [ChEBI:] synonym: "4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2329461 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36008 is_a: CHEBI:34368 [Term] id: CHEBI:36391 name: 3,3'-dimethoxy-cis-stilbene-4,4'-diol def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." [] synonym: "2,2'-dimethoxy-4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(Z)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "C16H16O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C/c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9922767 "Beilstein Registry Number" is_a: CHEBI:17501 relationship: has_functional_parent CHEBI:36013 [Term] id: CHEBI:17501 name: 3,3'-dimethoxystilbene-4,4'-diol alt_id: CHEBI:11140 alt_id: CHEBI:18868 alt_id: CHEBI:486 def: "A stilbenol that has formula C16H16O4." [] synonym: "4,4'-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "2,2'-dimethoxy-4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "C16H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2057036 "Beilstein Registry Number" xref: KEGG COMPOUND:C04547 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34368 is_a: CHEBI:36027 [Term] id: CHEBI:36011 name: pinosylvin alt_id: CHEBI:14840 alt_id: CHEBI:8226 def: "A stilbenol that has formula C14H12O2." [] synonym: "5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "5-(2-phenylvinyl)benzene-1,3-diol" RELATED [ChEBI:] synonym: "5-(2-phenylethenyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pinosylvin" EXACT [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:102-61-4 "CAS Registry Number" xref: Beilstein:2047772 "Beilstein Registry Number" xref: KEGG COMPOUND:102-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C01745 "KEGG COMPOUND" is_a: CHEBI:36027 [Term] id: CHEBI:17323 name: trans-pinosylvin alt_id: CHEBI:26140 def: "A pinosylvin that has formula C14H12O2." [] synonym: "(E)-5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "5-[(E)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "pinosylvine" RELATED [ChemIDplus:] synonym: "(E)-3,5-stilbenediol" RELATED [ChemIDplus:] synonym: "5-[(1E)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3,5-dihydroxystilbene" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc(c1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:264271 "ChEMBL COMPOUND" xref: ChemIDplus:22139-77-1 "CAS Registry Number" xref: ChemIDplus:1870942 "Beilstein Registry Number" is_a: CHEBI:36011 relationship: has_parent_hydride CHEBI:36007 [Term] id: CHEBI:36010 name: cis-pinosylvin def: "A pinosylvin that has formula C14H12O2." [] synonym: "5-[(1Z)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(Z)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc(c1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-SREVYHEPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5254910 "Beilstein Registry Number" is_a: CHEBI:36011 relationship: has_parent_hydride CHEBI:36008 [Term] id: CHEBI:27881 name: resveratrol alt_id: CHEBI:11685 alt_id: CHEBI:1366 alt_id: CHEBI:19867 def: "A stilbenol that has formula C14H12O3." [] synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Resveratrol" EXACT [KEGG COMPOUND:] synonym: "3,4',5-Trihydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03582 "KEGG COMPOUND" xref: KEGG COMPOUND:501-36-0 "CAS Registry Number" xref: Beilstein:1912433 "Beilstein Registry Number" is_a: CHEBI:36027 relationship: has_role CHEBI:26115 [Term] id: CHEBI:45713 name: trans-resveratrol alt_id: CHEBI:36000 alt_id: CHEBI:45712 def: "A resveratrol that has formula C14H12O3." [] synonym: "(E)-resveratrol" RELATED [ChEBI:] synonym: "3,4',5-trihydroxystilbene" RELATED [ChemIDplus:] synonym: "5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [PDBeChem:] synonym: "3,5,4'-trihydroxystilbene" RELATED [ChemIDplus:] synonym: "(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "3,4',5-stilbenetriol" RELATED [ChemIDplus:] synonym: "RESVERATROL" RELATED [PDBeChem:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Resveratrol "Wikipedia" xref: ChEMBL:203658 "ChEMBL COMPOUND" xref: Beilstein:1912434 "Beilstein Registry Number" xref: ChemIDplus:501-36-0 "CAS Registry Number" xref: PDBeChem:STL "PDBeChem" is_a: CHEBI:27881 [Term] id: CHEBI:63672 name: 3-methoxy-4',5-dihydroxy-trans-stilbene def: "A stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether." [] synonym: "resveratrol monomethyl ether" RELATED [SUBMITTER:] synonym: "3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(\\C=C\\c2ccc(O)cc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=KUWZXOMQXYWKBS-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1879704 "Reaxys Registry Number" xref: MetaCyc:CPD-12871 "MetaCyc" xref: SUBMITTER:18799660 "PubMed citation" xref: ChEMBL:564482 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:45713 is_a: CHEBI:36027 [Term] id: CHEBI:36002 name: cis-resveratrol def: "A resveratrol that has formula C14H12O3." [] synonym: "(Z)-resveratrol" RELATED [ChEBI:] synonym: "5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7204499 "Beilstein Registry Number" xref: ChEMBL:237009 "ChEMBL COMPOUND" is_a: CHEBI:27881 [Term] id: CHEBI:28814 name: piceatannol alt_id: CHEBI:49817 alt_id: CHEBI:1364 alt_id: CHEBI:19862 def: "A stilbenol that has formula C14H12O4." [] synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyresveratol" RELATED [ChemIDplus:] synonym: "3,5,3',4'-tetrahydroxystilbene" RELATED [ChemIDplus:] synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" RELATED [ChEBI:] synonym: "3,3',4'5-Tetrahydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "Piceatannol" EXACT [KEGG COMPOUND:] synonym: "C14H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)cc(\\C=C\\c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10083-24-6 "CAS Registry Number" xref: ChEMBL:208981 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05901 "KEGG COMPOUND" xref: KEGG COMPOUND:10083-24-6 "CAS Registry Number" xref: Beilstein:1879860 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36007 is_a: CHEBI:36027 [Term] id: CHEBI:36028 name: 4,4'-dihydroxy-alpha-methylstilbene alt_id: CHEBI:31122 alt_id: CHEBI:20263 def: "A stilbenol that has formula C15H14O2." [] synonym: "4,4'-Dihydroxy-alpha-methylstilbene" EXACT [KEGG COMPOUND:] synonym: "4,4'-prop-1-ene-1,2-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNXCGMIMVLCRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13632 "KEGG COMPOUND" xref: KEGG COMPOUND:72108-22-6 "CAS Registry Number" xref: Beilstein:2581733 "Beilstein Registry Number" xref: UM-BBD:c0779 "UM-BBD compID" is_a: CHEBI:36027 [Term] id: CHEBI:8630 name: pterostilbene def: "A stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'." [] synonym: "3',5'-Dimethoxy-4-stilbenol" RELATED [ChemIDplus:] synonym: "(E)-3',5'-dimethoxy-4-stilbenol" RELATED [ChemIDplus:] synonym: "pterostilbene" EXACT [UniProt:] synonym: "4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol" RELATED [ChemIDplus:] synonym: "(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene" RELATED [ChEBI:] synonym: "(E)-4'-hydroxy-3,5-dimethoxystilbene" RELATED [ChEBI:] synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol" RELATED [IUPAC:] synonym: "3,5-dimethoxy-4'-hydroxy-trans-stilbene" RELATED [ChEBI:] synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethoxy-4'-hydroxy-trans-stilbene" RELATED [ChemIDplus:] synonym: "trans-pterostilbene" RELATED [ChEBI:] synonym: "C16H16O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)cc(c1)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VLEUZFDZJKSGMX-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22038118 "PubMed citation" xref: Reaxys:2054316 "Reaxys Registry Number" xref: CiteXplore:22273805 "PubMed citation" xref: CiteXplore:21838877 "PubMed citation" xref: KEGG COMPOUND:537-42-8 "CAS Registry Number" xref: CiteXplore:17726731 "PubMed citation" xref: LIPID MAPS:LMPK13090015 "LIPID MAPS instance" xref: Wikipedia:Pterostilbene "Wikipedia" xref: CiteXplore:21116625 "PubMed citation" xref: KEGG COMPOUND:C10287 "KEGG COMPOUND" xref: ChEMBL:237532 "ChEMBL COMPOUND" xref: CiteXplore:22094440 "PubMed citation" xref: CiteXplore:21928089 "PubMed citation" xref: CiteXplore:21084102 "PubMed citation" xref: CiteXplore:21982274 "PubMed citation" xref: CiteXplore:21944294 "PubMed citation" xref: CiteXplore:21482204 "PubMed citation" xref: ChemIDplus:537-42-8 "CAS Registry Number" xref: CiteXplore:22099605 "PubMed citation" xref: CiteXplore:21936500 "PubMed citation" xref: CiteXplore:21902799 "PubMed citation" xref: CiteXplore:20499322 "PubMed citation" is_a: CHEBI:36027 relationship: has_parent_hydride CHEBI:36007 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:25512 [Term] id: CHEBI:28571 name: 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene alt_id: CHEBI:1740 alt_id: CHEBI:20262 def: "A stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group." [] synonym: "4-[2-(4-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-3,5-dimethoxybibenzyl" RELATED [ChEBI:] synonym: "4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene" EXACT [KEGG COMPOUND:] synonym: "C16H18O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCc2ccc(O)cc2)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRAWGGINAZULN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2593120 "Reaxys Registry Number" xref: KEGG COMPOUND:C10256 "KEGG COMPOUND" xref: KEGG COMPOUND:39499-96-2 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:26776 [Term] id: CHEBI:64110 name: 4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol def: "A pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo." [] synonym: "4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)triphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-tris(4-hydroxyphenyl)-4-propylpyrazole" RELATED [ChEBI:] synonym: "C24H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IOTXSIGGFRQYKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:308291 "ChEMBL COMPOUND" xref: Reaxys:8798122 "Reaxys Registry Number" is_a: CHEBI:26410 is_a: CHEBI:33853 relationship: has_role CHEBI:63951 [Term] id: CHEBI:3440 name: carvacrol def: "A phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1)." [] synonym: "2-p-Cymenol" RELATED [ChemIDplus:] synonym: "2-Methyl-5-isopropylphenol" RELATED [ChemIDplus:] synonym: "5-Isopropyl-o-cresol" RELATED [ChemIDplus:] synonym: "2-methyl-5-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Isopropyl-6-methylphenol" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methyl-5-isopropylbenzene" RELATED [ChemIDplus:] synonym: "1-Methyl-2-hydroxy-4-isopropylbenzene" RELATED [ChemIDplus:] synonym: "Carvacrol" EXACT [KEGG COMPOUND:] synonym: "2-Methyl-5-(1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2-Hydroxy-p-cymene" RELATED [ChemIDplus:] synonym: "5-Isopropyl-2-methylphenol" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(C)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:499-75-2 "CAS Registry Number" xref: CiteXplore:21879312 "PubMed citation" xref: CiteXplore:21815724 "PubMed citation" xref: ChEMBL:138580 "ChEMBL COMPOUND" xref: Wikipedia:Carvacrol "Wikipedia" xref: CiteXplore:22289589 "PubMed citation" xref: CiteXplore:22308777 "PubMed citation" xref: CiteXplore:22183117 "PubMed citation" xref: CiteXplore:22002497 "PubMed citation" xref: CiteXplore:22305883 "PubMed citation" xref: CiteXplore:22129102 "PubMed citation" xref: KEGG COMPOUND:C09840 "KEGG COMPOUND" xref: KEGG COMPOUND:499-75-2 "CAS Registry Number" xref: CiteXplore:22139435 "PubMed citation" xref: CiteXplore:22273461 "PubMed citation" xref: CiteXplore:21447440 "PubMed citation" xref: NIST Chemistry WebBook:499-75-2 "CAS Registry Number" xref: CiteXplore:21544887 "PubMed citation" xref: LIPID MAPS:LMPR0102090017 "LIPID MAPS instance" xref: CiteXplore:21938469 "PubMed citation" xref: ChemIDplus:1860514 "Beilstein Registry Number" xref: CiteXplore:22328722 "PubMed citation" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:28768 relationship: has_role CHEBI:27311 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:33281 relationship: has_role CHEBI:33286 is_a: CHEBI:25186 [Term] id: CHEBI:64405 name: F-9775A synonym: "Cc1cc(O)c2OC3=C(Oc2c1)C1(C)C2C(C)=CC(=O)C2(C)C(=O)C1=C(O)C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-20-17(29-16)15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,20)4/h5-7,18,23,25H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDVPUNXXZLFREO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26188 is_a: CHEBI:33853 is_a: CHEBI:38164 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:64406 [Term] id: CHEBI:64409 name: F-9775B synonym: "Cc1cc(O)c2OC3=C(Oc2c1)C(=O)C(O)=C1C(=O)C2(C)C(C(C)=CC2=O)C31C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-17-15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,4)20(17)29-16/h5-7,18,23,25H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VNWAFOIGZWHSSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26188 is_a: CHEBI:33853 is_a: CHEBI:38164 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:64406 [Term] id: CHEBI:64413 name: diorcinol def: "An aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group." [] synonym: "3,3'-oxybis(5-methylphenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dihydroxy-5,5'-dimethyldiphenyl ether" RELATED [ChEBI:] synonym: "C14H14O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCJQQBYWVGMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2272621 "Reaxys Registry Number" xref: CiteXplore:20174687 "PubMed citation" xref: CiteXplore:20415462 "PubMed citation" xref: CiteXplore:19245260 "PubMed citation" is_a: CHEBI:35618 is_a: CHEBI:33853 relationship: has_role CHEBI:26619 [Term] id: CHEBI:36664 name: stilben-4-ol def: "A phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified." [] synonym: "4-(2-phenylvinyl)phenol" RELATED [IUPAC:] synonym: "4-(2-phenylethenyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "stilben-4-ol" EXACT [ChemIDplus:] synonym: "4-hydroxystilbene" RELATED [ChemIDplus:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208345 "Beilstein Registry Number" xref: ChemIDplus:3839-46-1 "CAS Registry Number" xref: Gmelin:1405160 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:33853 [Term] id: CHEBI:35101 name: trans-stilben-4-ol def: "A stilben-4-ol that has formula C14H12O." [] synonym: "(E)-4-hydroxystilbene" RELATED [ChEBI:] synonym: "(E)-4-Stilbenol" RELATED [KEGG COMPOUND:] synonym: "4-[(E)-2-phenylvinyl]phenol" RELATED [IUPAC:] synonym: "trans-4-Hydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "4-[(E)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-styrylphenol" RELATED [ChemIDplus:] synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6554-98-9 "CAS Registry Number" xref: ChemIDplus:6554-98-9 "CAS Registry Number" xref: Gmelin:2148597 "Gmelin Registry Number" xref: ChEMBL:428214 "ChEMBL COMPOUND" xref: Beilstein:2045489 "Beilstein Registry Number" xref: KEGG COMPOUND:C14763 "KEGG COMPOUND" is_a: CHEBI:36664 relationship: has_parent_hydride CHEBI:36007 [Term] id: CHEBI:36666 name: cis-stilben-4-ol def: "A stilben-4-ol that has formula C14H12O." [] synonym: "4-[(Z)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(Z)-2-phenylvinyl]phenol" RELATED [IUPAC:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-SREVYHEPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3197613 "Beilstein Registry Number" is_a: CHEBI:36664 relationship: has_parent_hydride CHEBI:36008 [Term] id: CHEBI:64499 name: shamixanthone def: "A pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans." [] synonym: "(1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXGMZMKTWCNKRS-OPAMFIHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18959164 "PubMed citation" xref: Reaxys:1442631 "Reaxys Registry Number" xref: CiteXplore:21351751 "PubMed citation" xref: CiteXplore:17277172 "PubMed citation" xref: ChEMBL:545702 "ChEMBL COMPOUND" xref: CiteXplore:19627125 "PubMed citation" is_a: CHEBI:33853 is_a: CHEBI:3992 relationship: has_role CHEBI:26619 is_a: CHEBI:64515 [Term] id: CHEBI:64512 name: emericellin def: "A xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans." [] synonym: "8-hydroxy-1-(hydroxymethyl)-3-methyl-5-(3-methylbut-2-en-1-yl)-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Variecoxanthone B" RELATED [ChemIDplus:] synonym: "C25H28O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JZHBEPYIKRDWBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21351751 "PubMed citation" xref: CiteXplore:17277172 "PubMed citation" xref: Reaxys:1693449 "Reaxys Registry Number" xref: ChemIDplus:55812-93-6 "CAS Registry Number" xref: ChEMBL:602781 "ChEMBL COMPOUND" is_a: CHEBI:51149 is_a: CHEBI:35618 is_a: CHEBI:33853 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64672 name: differentiation-inducing factor def: "A ketone that is hexaphenone bearing chloro, hydroxy and methoxy substituents on the benzene ring. A class of effector molecules isolated from Dictyostelium discoideum." [] synonym: "differentiation-inducing factors" RELATED [ChEBI:] xref: Wikipedia:Differentiation-inducing_factor "Wikipedia" relationship: has_role CHEBI:35224 is_a: CHEBI:17087 is_a: CHEBI:36683 is_a: CHEBI:51683 relationship: has_role CHEBI:26619 is_a: CHEBI:33853 [Term] id: CHEBI:64977 name: cichorine alt_id: CHEBI:3694 def: "A member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens)." [] synonym: "6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cichorine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO3" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c(O)cc2C(=O)NCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ICZVDXDXJQCDOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5521375 "Reaxys Registry Number" xref: CiteXplore:22510154 "PubMed citation" xref: CiteXplore:16010365 "PubMed citation" xref: KEGG COMPOUND:C10581 "KEGG COMPOUND" xref: KEGG COMPOUND:114090-43-6 "CAS Registry Number" is_a: CHEBI:24897 relationship: has_role CHEBI:25442 is_a: CHEBI:33853 [Term] id: CHEBI:42438 name: 2-methoxy-4-vinylphenol def: "A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group." [] synonym: "4-hydroxy-3-methoxyphenylethene" RELATED [ChEBI:] synonym: "4-ethenyl-2-methoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-methoxy-p-vinylphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-vinyl-2-methoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-vinylguaiacol" RELATED [NIST Chemistry WebBook:] synonym: "4-vinylguaiacol" RELATED [ChemIDplus:] synonym: "2-(4-hydroxy-3-methoxyphenyl)ethene" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxyvinylbenzene" RELATED [ChemIDplus:] synonym: "2M4VP" RELATED [ChEBI:] synonym: "4-ethenyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxystyrene" RELATED [ChemIDplus:] synonym: "para-vinylguaiacol" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:2-Methoxy-4-vinylphenol "Wikipedia" xref: ChemIDplus:7786-61-0 "CAS Registry Number" xref: HMDB:HMDB13819 "HMDB" xref: CiteXplore:22210037 "PubMed citation" xref: MetaCyc:CPD-1072 "MetaCyc" xref: HMDB:HMDB13744 "HMDB" xref: Reaxys:2044521 "Reaxys Registry Number" xref: DrugBank:DB03514 "DrugBank" xref: KEGG COMPOUND:C17883 "KEGG COMPOUND" xref: CiteXplore:20816752 "PubMed citation" xref: CiteXplore:18069243 "PubMed citation" xref: NIST Chemistry WebBook:7786-61-0 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:26013 relationship: has_role CHEBI:35617 [Term] id: CHEBI:22901 name: bisphenol def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone)." [] synonym: "bisphenols" RELATED [ChEBI:] is_a: CHEBI:33853 [Term] id: CHEBI:22931 name: bromobisphenol is_a: CHEBI:22926 is_a: CHEBI:22901 [Term] id: CHEBI:33217 name: 3,3',5,5'-tetrabromobisphenol A alt_id: CHEBI:19864 alt_id: CHEBI:32196 def: "A bromobisphenol that has formula C15H12Br4O2." [] synonym: "2,2',6,6'-Tetrabromobisphenol A" RELATED [ChemIDplus:] synonym: "4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "Tetrabromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "3,3',5,5'-Tetrabromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H12Br4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEORPZCZECFIRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79-94-7 "CAS Registry Number" xref: ChEMBL:412031 "ChEMBL COMPOUND" xref: ChEBI:c0763 "UM-BBD compID" xref: KEGG COMPOUND:79-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C13620 "KEGG COMPOUND" is_a: CHEBI:22931 [Term] id: CHEBI:33218 name: 3,3',5-tribromobisphenol A alt_id: CHEBI:32257 alt_id: CHEBI:19865 def: "A bromobisphenol that has formula C15H13Br3O2." [] synonym: "2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "3,3',5-Tribromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "Tribromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "C15H13Br3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYBOEVJIVYIEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:412030 "ChEMBL COMPOUND" xref: ChemIDplus:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C13621 "KEGG COMPOUND" xref: ChEBI:c0768 "UM-BBD compID" is_a: CHEBI:22931 [Term] id: CHEBI:33220 name: 3-monobromobisphenol A alt_id: CHEBI:31863 alt_id: CHEBI:20143 def: "A bromobisphenol that has formula C15H15BrO2." [] synonym: "5-Monobromobisphenol A" RELATED [UM-BBD:] synonym: "2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Monobromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "3-Monobromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H15BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VENULINRALIKKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13623 "KEGG COMPOUND" xref: KEGG COMPOUND:6073-11-6 "CAS Registry Number" xref: ChEBI:c0770 "UM-BBD compID" is_a: CHEBI:22931 [Term] id: CHEBI:23685 name: dibromobisphenol is_a: CHEBI:22931 [Term] id: CHEBI:33219 name: 3,3'-dibromobisphenol A alt_id: CHEBI:19866 alt_id: CHEBI:31478 def: "A dibromobisphenol that has formula C15H14Br2O2." [] synonym: "2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "4,4'-(propane-2,2-diyl)bis(2-bromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "3,3'-Dibromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H14Br2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNCVRMXCLUOJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23685 [Term] id: CHEBI:33216 name: bisphenol A alt_id: CHEBI:31295 alt_id: CHEBI:47094 alt_id: CHEBI:22900 def: "A bisphenol that has formula C15H16O2." [] synonym: "2,2-Di(4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "2,2-Di(4-phenylol)propane" RELATED [ChemIDplus:] synonym: "4,4'-Bisphenol A" RELATED [ChemIDplus:] synonym: "2,2-Bis(p-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "4,4'-(1-Methylethylidene)bisphenol" RELATED [ChemIDplus:] synonym: "4,4'-Isopropylidenediphenol" RELATED [ChemIDplus:] synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "bisphenol A" EXACT [UniProt:] synonym: "2,2-Bis(4-Hydroxyphenyl)propane" RELATED [KEGG COMPOUND:] synonym: "Bisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:80-05-7 "CAS Registry Number" xref: ChemIDplus:80-05-7 "CAS Registry Number" xref: Wikipedia:Bisphenol_A "Wikipedia" xref: ChEMBL:255592 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13624 "KEGG COMPOUND" xref: KEGG COMPOUND:80-05-7 "CAS Registry Number" xref: ChEBI:c0764 "UM-BBD compID" is_a: CHEBI:22901 [Term] id: CHEBI:31133 name: 5-hydroxybisphenol A def: "A bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge." [] synonym: "catechol-BPA" RELATED [ChEBI:] synonym: "4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol" RELATED [IUPAC:] synonym: "5-Hydroxybisphenol A" EXACT [KEGG COMPOUND:] synonym: "5-Hydroxybisphenol" RELATED [KEGG COMPOUND:] synonym: "BPAcatechol" RELATED [KEGG COMPOUND:] synonym: "BPA catechol" RELATED [ChEBI:] synonym: "4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGFAMQHMUSBLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:79371-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C13626 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33216 is_a: CHEBI:22901 [Term] id: CHEBI:34025 name: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane def: "A bisphenol that has formula C14H11Cl3O2." [] synonym: "1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane" EXACT [KEGG COMPOUND:] synonym: "HPTE" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane" RELATED [ChemIDplus:] synonym: "p,p'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "4,4'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "Hydroxychlor" RELATED [ChemIDplus:] synonym: "1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "p,p'-Hydroxy-DDT" RELATED [KEGG COMPOUND:] synonym: "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-HO-DDT" RELATED [ChemIDplus:] synonym: "2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "C14H11Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUGDILGOLSSKNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2054671 "Beilstein Registry Number" xref: ChEMBL:428174 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2971-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C14136 "KEGG COMPOUND" xref: ChemIDplus:2971-36-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:39161 is_a: CHEBI:22901 [Term] id: CHEBI:28591 name: guaiacol alt_id: CHEBI:24434 alt_id: CHEBI:5549 def: "A compound made up of a phenol base with a methoxy substituent ortho to the hydroxy group." [] synonym: "2-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "Catechol monomethyl ether" RELATED [KEGG COMPOUND:] synonym: "Guaiacol" EXACT [KEGG COMPOUND:] synonym: "o-Methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113476 "ChEMBL COMPOUND" xref: ChemIDplus:90-05-1 "CAS Registry Number" xref: KEGG COMPOUND:C01502 "KEGG COMPOUND" xref: KEGG COMPOUND:90-05-1 "CAS Registry Number" is_a: CHEBI:33853 [Term] id: CHEBI:18224 name: isoeugenol alt_id: CHEBI:6007 alt_id: CHEBI:14466 def: "An isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group." [] synonym: "3-Methoxy-4-hydroxypropenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "isoeugenol" EXACT [UniProt:] synonym: "Propenylguaiacol" RELATED [NIST Chemistry WebBook:] synonym: "4-Propenylguaiacol" RELATED [ChemIDplus:] synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxypropenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "Isoeugenol" EXACT [KEGG COMPOUND:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CC)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:97-54-1 "CAS Registry Number" xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:1909602 "Beilstein Registry Number" xref: CiteXplore:11033063 "PubMed citation" xref: ChemIDplus:97-54-1 "CAS Registry Number" xref: Gmelin:2235523 "Gmelin Registry Number" xref: KEGG COMPOUND:C10469 "KEGG COMPOUND" xref: KEGG COMPOUND:97-54-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:28591 is_a: CHEBI:26004 [Term] id: CHEBI:50543 name: cis-isoeugenol def: "An isoeugenol that has formula C10H12O2." [] synonym: "(Z)-Isoeugenol" RELATED [ChemIDplus:] synonym: "2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-Eugenol 1" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "Isoeugenol (II)" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol cis-form" RELATED [ChemIDplus:] synonym: "(Z)-2-methoxy-4-propenylphenol" RELATED [NIST Chemistry WebBook:] synonym: "cis-4-Propenylguaiacol" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc(\\C=C/C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1909603 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5912-86-7 "CAS Registry Number" xref: ChEMBL:581935 "ChEMBL COMPOUND" xref: ChemIDplus:5912-86-7 "CAS Registry Number" xref: Wikipedia:Isoeugenol "Wikipedia" is_a: CHEBI:18224 [Term] id: CHEBI:50545 name: trans-isoeugenol def: "An isoeugenol that has formula C10H12O2." [] synonym: "Isoeugenol E" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoeugenol trans-form" RELATED [ChemIDplus:] synonym: "iso-Eugenol 2" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol Z" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "Isoeugenol (I)" RELATED [NIST Chemistry WebBook:] synonym: "trans-p-Propenylquaiacol" RELATED [ChemIDplus:] synonym: "trans-2-methoxy-4-(1-propenyl)phenol" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc(\\C=C\\C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5932-68-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5932-68-3 "CAS Registry Number" xref: ChEMBL:428155 "ChEMBL COMPOUND" xref: Beilstein:2046156 "Beilstein Registry Number" is_a: CHEBI:18224 [Term] id: CHEBI:59077 name: 6-methylisoeugenol def: "An isoeugenol derivative carrying a 6-methyl substituent." [] synonym: "2-methoxy-6-methyl-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-6-methyl-4-(1-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC)cc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNRFSDIWIBKOKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:18224 [Term] id: CHEBI:59078 name: 5-methylisoeugenol def: "An isoeugenol derivative carrying a 5-methyl substituent." [] synonym: "2-methoxy-5-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC)c(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROPDJRAWLOUVFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:18224 [Term] id: CHEBI:59083 name: 3-methylisoeugenol def: "An isoeugenol derivative carrying a 3-methyl substituent." [] synonym: "2-methoxy-3-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl isoeugenol" RELATED [ChEBI:] synonym: "2-methoxy-3-methyl-4-(prop-1-enyl)phenol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)ccc(C=CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZIHDLTDXMWGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:18224 [Term] id: CHEBI:4917 name: eugenol def: "A guaiacol with an allyl chain substituted para to the hydroxy group." [] synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [ChEBI:] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus:] synonym: "Caryophyllic acid" RELATED [ChemIDplus:] synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [ChemIDplus:] synonym: "p-Allylguaiacol" RELATED [ChemIDplus:] synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "2-Hydroxy-5-allylanisole" RELATED [NIST Chemistry WebBook:] synonym: "4-Allylcatechol-2-methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "4-allyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [ChemIDplus:] synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "1,3,4-Eugenol" RELATED [NIST Chemistry WebBook:] synonym: "2-Methoxy-4-allylphenol" RELATED [ChemIDplus:] synonym: "Eugenic acid" RELATED [ChemIDplus:] synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [ChemIDplus:] synonym: "Allylguaiacol" RELATED [ChemIDplus:] synonym: "p-Eugenol" RELATED [ChemIDplus:] synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [ChemIDplus:] synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [ChemIDplus:] synonym: "4-Allylguaiacol" RELATED [ChemIDplus:] synonym: "Eugenol" EXACT [KEGG COMPOUND:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: KEGG COMPOUND:C10453 "KEGG COMPOUND" xref: Beilstein:1366759 "Beilstein Registry Number" xref: CiteXplore:11033063 "PubMed citation" xref: KEGG COMPOUND:97-53-0 "CAS Registry Number" xref: ChemIDplus:97-53-0 "CAS Registry Number" xref: ChEMBL:162815 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28591 is_a: CHEBI:26004 [Term] id: CHEBI:4918 name: O-methyleugenol def: "A phenylpropanoid that has formula C11H14O2." [] synonym: "Methyleugenol" RELATED [ChemIDplus:] synonym: "Eugenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" RELATED [ChemIDplus:] synonym: "O-Methyleugenol" EXACT [KEGG COMPOUND:] synonym: "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl eugenol" RELATED [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC=C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:279527 "ChEMBL COMPOUND" xref: KEGG COMPOUND:93-15-2 "CAS Registry Number" xref: ChemIDplus:93-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C10454 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4917 is_a: CHEBI:26004 [Term] id: CHEBI:59060 name: 6-methyleugenol def: "A phenylpropanoid consisting of eugenol having a methyl substituent at the 6-position." [] synonym: "2-methoxy-4-allyl-6-methylphenol" RELATED [ChEBI:] synonym: "6-methyl-eugenol" RELATED [ChEBI:] synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "4-allyl-6-methylguaiacol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-6-methyl-phenol" RELATED [ChEBI:] synonym: "2-methoxy-6-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-6-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-methoxy-o-methyl-p-allylphenol" RELATED [ChEBI:] synonym: "5-allyl-2-hydroxy-3-methylanisole" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC=C)cc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HROZLGRKFUCIJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:3253640 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:4917 [Term] id: CHEBI:59072 name: 5-methyleugenol def: "A phenylpropanoid consisting of eugenol having a methyl substituent at the 5-position." [] synonym: "2-methoxy-5-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-5-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "5-allyl-4-methylguaiacol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC=C)c(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRLAAFZPUZEKGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:8833504 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:4917 [Term] id: CHEBI:59074 name: 3-methyleugenol def: "A derivative of eugenol carrying a methyl substituent at the 3-position." [] synonym: "2-hydroxy-6-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "o-methoxy-m-methyl-p-allylphenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-allyl-2-methoxy-3-methyl-phenol" RELATED [ChEBI:] synonym: "2-methoxy-3-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)ccc(CC=C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJDXXCWZGWECKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:8833747 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:4917 [Term] id: CHEBI:59096 name: 3,5,6-trimethyleugenol def: "A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6." [] synonym: "4-allyl-2-methoxy-3,5,6-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c(CC=C)c(C)c(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCZLUDBAJRRTKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:8839172 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:4917 [Term] id: CHEBI:53650 name: guaiacylglycerol-beta-guaiacyl ether def: "A compound in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage." [] synonym: "GGBGE" RELATED [ChemIDplus:] synonym: "Guaiacylglycerol-beta-O-4-guaiacyl ether" RELATED [ChemIDplus:] synonym: "1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:] synonym: "1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-Methoxyphenoxy)-3-(3-methoxy-4-hydroxyphenyl)propane-1,3-diol" RELATED [ChEBI:] synonym: "2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol" RELATED [ChEBI:] synonym: "GGGE" RELATED [ChEBI:] synonym: "1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:] synonym: "C17H20O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPZSOILKWHVNNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:24353 relationship: has_functional_parent CHEBI:28591 [Term] id: CHEBI:59100 name: 9,9,9-trimethylisoeugenol def: "A derivative of isoeugenol with three methyl substituents at position 9." [] synonym: "4-[(1E)-3,3-dimethylbut-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVIWFSVMUOTIZ-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" xref: Beilstein:8832839 "Beilstein Registry Number" is_a: CHEBI:26004 relationship: has_functional_parent CHEBI:28591 [Term] id: CHEBI:25562 name: nitrophenol is_a: CHEBI:33853 [Term] id: CHEBI:39352 name: dinitrophenol synonym: "dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25550-58-7 "CAS Registry Number" is_a: CHEBI:25562 [Term] id: CHEBI:42017 name: 2,4-dinitrophenol alt_id: CHEBI:42013 alt_id: CHEBI:918 def: "A dinitrophenol having the nitro groups at the 2- and 4-positions." [] synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-DNP" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxy-2,4-dinitrobenzene" RELATED [ChemIDplus:] synonym: "alpha-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitrophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15307184 "PubMed citation" xref: ChEMBL:110392 "ChEMBL COMPOUND" xref: KEGG COMPOUND:51-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:51-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C02496 "KEGG COMPOUND" xref: Beilstein:1246142 "Beilstein Registry Number" xref: Gmelin:103005 "Gmelin Registry Number" xref: ChemIDplus:51-28-5 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39354 name: 2,3-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "2,3-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-DNP" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHKBMNACOMRIAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2213580 "Beilstein Registry Number" xref: NIST Chemistry WebBook:66-56-8 "CAS Registry Number" xref: ChemIDplus:66-56-8 "CAS Registry Number" xref: Gmelin:131632 "Gmelin Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:40810 name: 2,5-dinitrophenol alt_id: CHEBI:40806 alt_id: CHEBI:39356 def: "A dinitrophenol having the nitro groups at the 2- and 5-positions." [] synonym: "2,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-DNP" RELATED [ChemIDplus:] synonym: "gamma-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWEZBKLLMKVIPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278805 "ChEMBL COMPOUND" xref: Gmelin:102981 "Gmelin Registry Number" xref: NIST Chemistry WebBook:329-71-5 "CAS Registry Number" xref: ChemIDplus:1913411 "Beilstein Registry Number" xref: ChemIDplus:329-71-5 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39357 name: 2,6-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "dinitro-2,6-phenol" RELATED [NIST Chemistry WebBook:] synonym: "beta-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DNP" RELATED [ChemIDplus:] synonym: "o-dinitrophenol" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCRIDWXIBSEOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:573-56-8 "CAS Registry Number" xref: ChemIDplus:1913410 "Beilstein Registry Number" xref: Gmelin:102230 "Gmelin Registry Number" xref: NIST Chemistry WebBook:573-56-8 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39358 name: 3,4-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "3,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-DNP" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AKLOLDQYWQAREW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:577-71-9 "CAS Registry Number" xref: ChemIDplus:577-71-9 "CAS Registry Number" xref: ChemIDplus:1969398 "Beilstein Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39360 name: 3,5-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "3,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEMBNLWZFIWQFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:102401 "Gmelin Registry Number" xref: ChemIDplus:1879348 "Beilstein Registry Number" xref: NIST Chemistry WebBook:586-11-8 "CAS Registry Number" xref: ChemIDplus:586-11-8 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39362 name: mononitrophenol synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "mononitrophenol" EXACT [ChemIDplus:] synonym: "nitrophenols" RELATED [ChemIDplus:] synonym: "hydroxynitrobenzenes" RELATED [ChemIDplus:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25154-55-6 "CAS Registry Number" is_a: CHEBI:25562 [Term] id: CHEBI:16260 name: 2-nitrophenol alt_id: CHEBI:11631 alt_id: CHEBI:1225 alt_id: CHEBI:19726 def: "A mononitrophenol having the nitro group at the 2-position." [] synonym: "2-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-nitrophenol" RELATED [ChemIDplus:] synonym: "2-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:775403 "Beilstein Registry Number" xref: Gmelin:101867 "Gmelin Registry Number" xref: NIST Chemistry WebBook:88-75-5 "CAS Registry Number" xref: ChEMBL:113415 "ChEMBL COMPOUND" xref: KEGG COMPOUND:88-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C01988 "KEGG COMPOUND" xref: ChemIDplus:88-75-5 "CAS Registry Number" is_a: CHEBI:39362 relationship: is_conjugate_acid_of CHEBI:57703 [Term] id: CHEBI:16836 name: 4-nitrophenol alt_id: CHEBI:20457 alt_id: CHEBI:1913 alt_id: CHEBI:44390 alt_id: CHEBI:12034 def: "A mononitrophenol having the nitro group placed at the 4-position." [] synonym: "p-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "paranitrophenol" RELATED [ChemIDplus:] synonym: "p-Nitrophenol" RELATED [KEGG COMPOUND:] synonym: "PNP" RELATED [KEGG COMPOUND:] synonym: "Niphen" RELATED [KEGG COMPOUND:] synonym: "4-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "P-NITROPHENOL" RELATED [PDBeChem:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3311 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-02-7 "CAS Registry Number" xref: ChEMBL:113399 "ChEMBL COMPOUND" xref: Beilstein:1281877 "Beilstein Registry Number" xref: ChemIDplus:100-02-7 "CAS Registry Number" xref: UM-BBD:c0086 "UM-BBD compID" xref: KEGG COMPOUND:C00870 "KEGG COMPOUND" xref: KEGG COMPOUND:100-02-7 "CAS Registry Number" xref: PDBeChem:NPO "PDBeChem" is_a: CHEBI:39362 relationship: is_conjugate_acid_of CHEBI:57917 [Term] id: CHEBI:508 name: 1,2-epoxy-3-(4-nitrophenoxy)propane def: "An epoxide that has formula C9H9NO4." [] synonym: "2-[(4-nitrophenoxy)methyl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "EPNP" RELATED [KEGG COMPOUND:] synonym: "p-Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] synonym: "Glycidyl 4-nitrophenyl ether" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-3-(p-Nitrophenoxy)propane" RELATED [KEGG COMPOUND:] synonym: "1,2-Epoxy-3-(4'-nitrophenoxy)propane" RELATED [ChemIDplus:] synonym: "Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H9NO4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(OCC2CO2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIGOBKNDYAZTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04274 "KEGG COMPOUND" xref: KEGG COMPOUND:5255-75-4 "CAS Registry Number" xref: ChemIDplus:5255-75-4 "CAS Registry Number" xref: ChEMBL:147291 "ChEMBL COMPOUND" is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:34346 name: 3-nitrophenol def: "A mononitrophenol that has formula C6H5NO3." [] synonym: "m-nitrophenol" RELATED [ChemIDplus:] synonym: "1-hydroxy-3-nitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "meta-nitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "3-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "3-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "m-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTZZCYNQPHTPPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:554-84-7 "CAS Registry Number" xref: Gmelin:3293 "Gmelin Registry Number" xref: KEGG COMPOUND:554-84-7 "CAS Registry Number" xref: Beilstein:1907946 "Beilstein Registry Number" xref: ChEMBL:113473 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:554-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C14418 "KEGG COMPOUND" is_a: CHEBI:39362 [Term] id: CHEBI:15882 name: phenol alt_id: CHEBI:8071 alt_id: CHEBI:25966 alt_id: CHEBI:43543 alt_id: CHEBI:14777 def: "An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols." [] synonym: "Karbolsaeure" RELATED [ChEBI:] synonym: "acide phenique" RELATED [ChEBI:] synonym: "acide carbolique" RELATED [NIST Chemistry WebBook:] synonym: "Carbolsaeure" RELATED [ChEBI:] synonym: "Phenic acid" RELATED [HMDB:] synonym: "PhOH" RELATED [ChemIDplus:] synonym: "Phenylic alcohol" RELATED [HMDB:] synonym: "carbolic acid" RELATED [NIST Chemistry WebBook:] synonym: "phenol" EXACT [ChEBI:] synonym: "Oxybenzene" RELATED [HMDB:] synonym: "phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenol" RELATED [KEGG COMPOUND:] synonym: "Hydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Phenic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylic acid" RELATED [KEGG COMPOUND:] synonym: "Phenol" EXACT [KEGG COMPOUND:] synonym: "PHENOL" EXACT [PDBeChem:] synonym: "C6H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2794 "Gmelin Registry Number" xref: Reaxys:969616 "Reaxys Registry Number" xref: CiteXplore:16953321 "PubMed citation" xref: CiteXplore:21809019 "PubMed citation" xref: Wikipedia:Phenol "Wikipedia" xref: ChemIDplus:108-95-2 "CAS Registry Number" xref: Beilstein:969616 "Beilstein Registry Number" xref: DrugBank:DB03255 "DrugBank" xref: CiteXplore:21492257 "PubMed citation" xref: CiteXplore:19029204 "PubMed citation" xref: CiteXplore:17852157 "PubMed citation" xref: CiteXplore:21689881 "PubMed citation" xref: CiteXplore:12058733 "PubMed citation" xref: CiteXplore:20886261 "PubMed citation" xref: KEGG DRUG:D00033 "KEGG DRUG" xref: ChEMBL:113456 "ChEMBL COMPOUND" xref: CiteXplore:21822930 "PubMed citation" xref: HMDB:HMDB00228 "HMDB" xref: KEGG COMPOUND:C00146 "KEGG COMPOUND" xref: KEGG COMPOUND:108-95-2 "CAS Registry Number" xref: NIST Chemistry WebBook:108-95-2 "CAS Registry Number" xref: UM-BBD:c0128 "UM-BBD compID" xref: PDBeChem:IPH "PDBeChem" relationship: is_conjugate_acid_of CHEBI:50526 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:48218 is_a: CHEBI:33853 [Term] id: CHEBI:46149 name: picric acid alt_id: CHEBI:32972 alt_id: CHEBI:46148 def: "A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions." [] synonym: "2-hydroxy-1,3,5-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "acide picrique" RELATED [ChemIDplus:] synonym: "Pikrinsaeure" RELATED [ChemIDplus:] synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "PICRIC ACID" EXACT [PDBeChem:] synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNIZHLAWKMVMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:423400 "Reaxys Registry Number" xref: Wikipedia:Picric_acid "Wikipedia" xref: ChEMBL:278804 "ChEMBL COMPOUND" xref: Beilstein:423400 "Beilstein Registry Number" xref: Gmelin:5312 "Gmelin Registry Number" xref: ChemIDplus:88-89-1 "CAS Registry Number" xref: NIST Chemistry WebBook:88-89-1 "CAS Registry Number" xref: PDBeChem:TNF "PDBeChem" relationship: has_functional_parent CHEBI:48113 relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:35716 relationship: has_role CHEBI:63490 relationship: has_role CHEBI:48218 [Term] id: CHEBI:59049 name: 2,3,6-trinitrophenol def: "Phenol substituted with nitro groups at both ortho-positions and at the meta-position." [] synonym: "2,3,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:] synonym: "Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPOHJPYGIYINKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3149687 "Beilstein Registry Number" is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:64275 name: 2-phenoxyethanol alt_id: CHEBI:63572 def: "An aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group." [] synonym: "2-Phenoxyethyl alcohol" RELATED [ChemIDplus:] synonym: "Phenyl cellosolve" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-phenoxyethane" RELATED [ChemIDplus:] synonym: "2-Hydroxyethyl phenyl ether" RELATED [ChemIDplus:] synonym: "Phenylmonoglycol ether" RELATED [ChemIDplus:] synonym: "Ethylene glycol monophenyl ether" RELATED [ChemIDplus:] synonym: "beta-Hydroxyethyl phenyl ether" RELATED [ChemIDplus:] synonym: "Phenoxyethanol" RELATED [ChemIDplus:] synonym: "Phenoxytol" RELATED [ChemIDplus:] synonym: "2-phenoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "OCCOc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDWFXQBSFUVSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:792196 "ChEMBL COMPOUND" xref: ChemIDplus:122-99-6 "CAS Registry Number" xref: ChemIDplus:1364011 "Beilstein Registry Number" xref: Reaxys:1364011 "Reaxys Registry Number" xref: CiteXplore:21835019 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: Wikipedia:Phenoxyethanol "Wikipedia" is_a: CHEBI:35618 relationship: has_functional_parent CHEBI:15882 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35488 [Term] id: CHEBI:955 name: 2,6-dimethoxyphenol def: "A dimethoxybenzene that has formula C8H10O3." [] synonym: "2,6-Dimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,3-dimethoxybenzene" RELATED [ChemIDplus:] synonym: "1,3-di-O-methylpyrogallol" RELATED [ChemIDplus:] synonym: "1,3-dimethoxy-2-hydroxybenzene" RELATED [ChemIDplus:] synonym: "Pyrogallol 1,3-dimethyl ether" RELATED [KEGG COMPOUND:] synonym: "1,3-dimethyl pyrogallate" RELATED [NIST Chemistry WebBook:] synonym: "Syringol" RELATED [ChemIDplus:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:91-10-1 "CAS Registry Number" xref: ChemIDplus:91-10-1 "CAS Registry Number" xref: NIST Chemistry WebBook:91-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C10787 "KEGG COMPOUND" xref: Beilstein:1526871 "Beilstein Registry Number" xref: ChEMBL:280111 "ChEMBL COMPOUND" xref: Gmelin:794071 "Gmelin Registry Number" is_a: CHEBI:33853 is_a: CHEBI:51681 [Term] id: CHEBI:33823 name: enol def: "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H)." [] synonym: "enols" RELATED [ChEBI:] synonym: "alkenols" RELATED [IUPAC:] synonym: "enol" EXACT [IUPAC:] synonym: "enols" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HOR3" RELATED FORMULA [ChEBI:] synonym: "O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33822 [Term] id: CHEBI:38961 name: 1-phenylethenol def: "An enol that has formula C8H8O." [] synonym: "1-phenylethenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "OC(=C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEIIEWOTAHXGKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4383-15-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:27452 is_a: CHEBI:33823 [Term] id: CHEBI:33824 name: ynol def: "Alk-1-yn-1-ols, RC#COH; tautomeric with ketenes RCH=C=O." [] synonym: "ynols" RELATED [ChEBI:] synonym: "ynols" EXACT IUPAC_NAME [IUPAC:] synonym: "alk-1-yn-1-ols" RELATED [IUPAC:] synonym: "ynol" EXACT [IUPAC:] synonym: "C2HOR" RELATED FORMULA [ChEBI:] synonym: "OC#C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33822 [Term] id: CHEBI:26195 name: polyphenol def: "Any of the group of vegetable chemical substances, characterized by the presence of more than one phenolic group." [] synonym: "polyphenols" RELATED [ChEBI:] is_a: CHEBI:33822 [Term] id: CHEBI:25179 name: melanin alt_id: CHEBI:6727 is_a: CHEBI:26195 relationship: has_role CHEBI:26130 [Term] id: CHEBI:23055 name: catechol melanin is_a: CHEBI:25179 [Term] id: CHEBI:24009 name: eumelanin is_a: CHEBI:25179 [Term] id: CHEBI:26848 name: tannin def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." [] is_a: CHEBI:26195 [Term] id: CHEBI:26267 name: proanthocyanidin synonym: "proanthocyanidins" RELATED [ChEBI:] is_a: CHEBI:26848 is_a: CHEBI:38673 [Term] id: CHEBI:28472 name: proanthocyanidin A2 alt_id: CHEBI:26266 alt_id: CHEBI:8425 is_a: CHEBI:26267 [Term] id: CHEBI:16112 name: chlorogenic acid alt_id: CHEBI:3625 alt_id: CHEBI:13972 alt_id: CHEBI:23145 def: "A tannin that has formula C16H18O9." [] synonym: "3-O-Caffeoylquinic acid" RELATED [ChemIDplus:] synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" RELATED [ChemIDplus:] synonym: "3-Caffeoylquinic acid" RELATED [ChemIDplus:] synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorogenate" RELATED [KEGG COMPOUND:] synonym: "Chlorogenic acid" EXACT [KEGG COMPOUND:] synonym: "[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Chlorogenic_Acid "Wikipedia" xref: ChEMBL:146995 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00852 "KEGG COMPOUND" xref: KEGG COMPOUND:327-97-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57644 is_a: CHEBI:26848 [Term] id: CHEBI:23909 name: ellagitannin def: "A form of tannin produced from ellagic acid. Ellagitannins are glucosides which are readily hydrolysed by water to regenerate ellagic acid when the plants are eaten." [] synonym: "ellagitannins" RELATED [ChEBI:] is_a: CHEBI:26848 [Term] id: CHEBI:3884 name: corilagin def: "An ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core." [] synonym: "Corilagin" EXACT [KEGG COMPOUND:] synonym: "(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)" RELATED [ChEBI:] synonym: "3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "gallotannin" RELATED [ChEBI:] synonym: "1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "C27H22O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUSDEZXZIZRFGC-XIGLUPEJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10219 "KEGG COMPOUND" xref: ChemIDplus:23094-69-1 "CAS Registry Number" xref: Beilstein:76352 "Beilstein Registry Number" xref: ChEMBL:545907 "ChEMBL COMPOUND" xref: KEGG COMPOUND:23094-69-1 "CAS Registry Number" xref: CiteXplore:18486919 "PubMed citation" is_a: CHEBI:23909 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:22586 [Term] id: CHEBI:24182 name: gallotannin is_a: CHEBI:26848 [Term] id: CHEBI:581177 name: agrimoniin alt_id: CHEBI:583079 alt_id: CHEBI:2517 def: "A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1." [] synonym: "C82H54O52" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZAFROBDXRJYTQ-JVEQELPQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1444208 "PubMed citation" xref: Reaxys:5725677 "Reaxys Registry Number" xref: ChemIDplus:82203-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C10210 "KEGG COMPOUND" xref: KEGG COMPOUND:82203-01-8 "CAS Registry Number" is_a: CHEBI:26848 [Term] id: CHEBI:28584 name: gossypol alt_id: CHEBI:24427 alt_id: CHEBI:5526 is_a: CHEBI:26195 relationship: has_role CHEBI:26619 [Term] id: CHEBI:23824 name: diol def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] synonym: "diols" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Diol "Wikipedia" is_a: CHEBI:33822 [Term] id: CHEBI:22625 name: aromatic diol is_a: CHEBI:23824 [Term] id: CHEBI:22944 name: butanediols def: "A diol that is a butanediol or a derivative of a butanediol." [] is_a: CHEBI:23824 [Term] id: CHEBI:25189 name: 1,4-dimercaptobutane-2,3-diol def: "A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group." [] synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:] synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7634-42-6 "CAS Registry Number" xref: Beilstein:8141671 "Beilstein Registry Number" is_a: CHEBI:22944 is_a: CHEBI:13643 [Term] id: CHEBI:17456 name: dithioerythritol alt_id: CHEBI:4662 alt_id: CHEBI:14184 alt_id: CHEBI:23851 alt_id: CHEBI:42239 def: "The meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol." [] synonym: "(2R,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "1,4-dithioerythritol" RELATED [ChemIDplus:] synonym: "(2R,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R*,3S*)-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "(2R*,3S*)-1,4-dimercaptobutane-2,3-diol" RELATED [ChemIDplus:] synonym: "erythro-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] synonym: "DTE" RELATED [KEGG COMPOUND:] synonym: "Dithioerythritol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1719756 "Beilstein Registry Number" xref: Gmelin:863505 "Gmelin Registry Number" xref: ChemIDplus:6892-68-8 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:C00950 "KEGG COMPOUND" xref: KEGG COMPOUND:6892-68-8 "CAS Registry Number" xref: PDBeChem:DTU "PDBeChem" is_a: CHEBI:25189 [Term] id: CHEBI:18320 name: 1,4-dithiothreitol alt_id: CHEBI:23854 alt_id: CHEBI:4664 alt_id: CHEBI:11174 def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." [] synonym: "Dithiotreitol" RELATED [ChemIDplus:] synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "rac-Dithiothreitol" RELATED [ChemIDplus:] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "Cleland's reagent" RELATED [NIST Chemistry WebBook:] synonym: "Dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] synonym: "1,4-Dithiothreitol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8144556 "Beilstein Registry Number" xref: ChemIDplus:3483-12-3 "CAS Registry Number" xref: ChEMBL:170011 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:3483-12-3 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:C00265 "KEGG COMPOUND" xref: KEGG COMPOUND:3483-12-3 "CAS Registry Number" is_a: CHEBI:25189 [Term] id: CHEBI:42106 name: L-1,4-dithiothreitol alt_id: CHEBI:42102 alt_id: CHEBI:32885 def: "A 1,4-dithiothreitol that has formula C4H10O2S2." [] synonym: "2,3-DIHYDROXY-1,4-DITHIOBUTANE" RELATED [PDBeChem:] synonym: "(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-DTT" RELATED [ChemIDplus:] synonym: "L-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "(2R,3R)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "L-1,4-dithiothreitol" EXACT [ChemIDplus:] synonym: "L-dithiothreitol" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS)[C@@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:532041 "ChEMBL COMPOUND" xref: Wikipedia:Dithiothreitol "Wikipedia" xref: PDBeChem:DTT "PDBeChem" xref: ChemIDplus:16096-97-2 "CAS Registry Number" xref: ChemIDplus:2036371 "Beilstein Registry Number" xref: Gmelin:2859 "Gmelin Registry Number" is_a: CHEBI:18320 relationship: is_enantiomer_of CHEBI:42170 [Term] id: CHEBI:42170 name: D-1,4-dithiothreitol alt_id: CHEBI:32886 alt_id: CHEBI:42166 def: "A 1,4-dithiothreitol that has formula C4H10O2S2." [] synonym: "(2S,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "(2S,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-DTT" RELATED [ChEBI:] synonym: "D-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChEBI:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1847519 "Beilstein Registry Number" xref: PDBeChem:DTV "PDBeChem" is_a: CHEBI:18320 relationship: is_enantiomer_of CHEBI:42106 [Term] id: CHEBI:43864 name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol is_a: CHEBI:38418 is_a: CHEBI:22944 [Term] id: CHEBI:543841 name: dihydrocubebin alt_id: CHEBI:568541 alt_id: CHEBI:4561 alt_id: CHEBI:582189 def: "A glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration)." [] synonym: "(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrocubebin" EXACT [ChEMBL:] synonym: "Dihydrocubebin" EXACT [KEGG COMPOUND:] synonym: "(-)-dihydrocubebin" RELATED [ChEMBL:] synonym: "C20H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKCVMTYNARDGET-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16038539 "PubMed citation" xref: Beilstein:96570 "Beilstein Registry Number" xref: ChemIDplus:24563-03-9 "CAS Registry Number" xref: ChEMBL:18570470 "PubMed citation" xref: KEGG COMPOUND:C10558 "KEGG COMPOUND" xref: KEGG COMPOUND:24563-03-9 "CAS Registry Number" xref: ChEMBL:15679319 "PubMed citation" is_a: CHEBI:39430 is_a: CHEBI:25036 is_a: CHEBI:22944 is_a: CHEBI:13643 [Term] id: CHEBI:52684 name: butanediol def: "A member of the class of butanediols that is butane in which two of the hydrogens have been replaced by hydroxy groups." [] synonym: "butanediols" RELATED [ChEBI:] synonym: "butanediol" EXACT IUPAC_NAME [IUPAC:] relationship: has_parent_hydride CHEBI:37808 is_a: CHEBI:22944 [Term] id: CHEBI:52682 name: butane-1,2-diol def: "A butanediol in which the two hydroxy groups are located at positions 1 and 2." [] synonym: "1,2-Butylene glycol" RELATED [ChemIDplus:] synonym: "1,2-Dihydroxybutane" RELATED [ChemIDplus:] synonym: "1,2-Butandiol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Butanediol" RELATED [SUBMITTER:] synonym: "Ethylethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-(Dihydroxy)butane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Butylene glycol" RELATED [ChemIDplus:] synonym: "alpha-Butyleneglycol" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: NIST Chemistry WebBook:584-03-2 "CAS Registry Number" xref: Wikipedia:1\,2-Butanediol "Wikipedia" xref: Beilstein:969169 "Beilstein Registry Number" xref: ChemIDplus:584-03-2 "CAS Registry Number" xref: Gmelin:396703 "Gmelin Registry Number" xref: Reaxys:969169 "Reaxys Registry Number" xref: MetaCyc:CPD-12010 "MetaCyc" relationship: has_parent_hydride CHEBI:37808 is_a: CHEBI:52684 is_a: CHEBI:13643 relationship: has_role CHEBI:26619 [Term] id: CHEBI:52686 name: (S)-butane-1,2-diol def: "A butane-1,2-diol of S-configuration." [] synonym: "(2S)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4290600 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37808 relationship: is_enantiomer_of CHEBI:52685 is_a: CHEBI:52682 [Term] id: CHEBI:52685 name: (R)-butane-1,2-diol def: "A butane-1,2-diol of R-configuration." [] synonym: "(2R)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1718934 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37808 relationship: is_enantiomer_of CHEBI:52686 is_a: CHEBI:52682 [Term] id: CHEBI:52683 name: butane-1,3-diol def: "A butanediol compound having two hydroxy groups in the 1- and 3-positions." [] synonym: "1,3-Butanediol" RELATED [SUBMITTER:] synonym: "1-Methyl-1,3-propanediol" RELATED [ChemIDplus:] synonym: "butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Butylene glycol" RELATED [ChemIDplus:] synonym: "1,3-Butandiol" RELATED [ChemIDplus:] synonym: "Butane-1,3-diol" EXACT [ChemIDplus:] synonym: "1,3 Butylene glycol" RELATED [ChemIDplus:] synonym: "1,3-Butylenglykol" RELATED [ChemIDplus:] synonym: "Methyltrimethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "(RS)-1,3-Butandiol" RELATED [ChemIDplus:] synonym: "beta-Butylene glycol" RELATED [ChemIDplus:] synonym: "1,3-Dihydroxybutane" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1718945 "Reaxys Registry Number" xref: Gmelin:2409 "Gmelin Registry Number" xref: ChemIDplus:107-88-0 "CAS Registry Number" xref: NIST Chemistry WebBook:107-88-0 "CAS Registry Number" xref: Wikipedia:1\,3-Butanediol "Wikipedia" xref: Beilstein:1718945 "Beilstein Registry Number" is_a: CHEBI:52684 relationship: has_parent_hydride CHEBI:37808 is_a: CHEBI:13643 [Term] id: CHEBI:52687 name: (R)-butane-1,3-diol def: "A butane-1,3-diol of R-configuration." [] synonym: "(R)-(-)-Butane-1,3-diol" RELATED [ChemIDplus:] synonym: "(3R)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2493173 "Gmelin Registry Number" xref: Beilstein:1718944 "Beilstein Registry Number" xref: ChemIDplus:6290-03-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6290-03-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:37808 is_a: CHEBI:52683 relationship: is_enantiomer_of CHEBI:52688 [Term] id: CHEBI:52688 name: (S)-butane-1,3-diol def: "A butane-1,3-diol of S-configuration." [] synonym: "(S)-(+)-Butane-1,3-diol" RELATED [ChemIDplus:] synonym: "(3S)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24621-61-2 "CAS Registry Number" xref: ChemIDplus:24621-61-2 "CAS Registry Number" xref: Gmelin:1994384 "Gmelin Registry Number" xref: Beilstein:1718943 "Beilstein Registry Number" is_a: CHEBI:52683 relationship: has_parent_hydride CHEBI:37808 relationship: is_enantiomer_of CHEBI:52687 [Term] id: CHEBI:41189 name: butane-1,4-diol def: "A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF)." [] synonym: "1,4-butylene glycol" RELATED [ChemIDplus:] synonym: "tetramethylene 1,4-diol" RELATED [ChemIDplus:] synonym: "1,4-BD" RELATED [ChemIDplus:] synonym: "butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dihydroxybutane" RELATED [ChemIDplus:] synonym: "HOCH2CH2CH2CH2OH" RELATED [ChEBI:] synonym: "tetramethylene glycol" RELATED [ChemIDplus:] synonym: "1,4-tetramethylene glycol" RELATED [ChemIDplus:] synonym: "1,4-BUTANEDIOL" RELATED [PDBeChem:] synonym: "HO(CH2)4OH" RELATED [ChEBI:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "OCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-63-4 "CAS Registry Number" xref: NIST Chemistry WebBook:110-63-4 "CAS Registry Number" xref: CiteXplore:15298490 "PubMed citation" xref: CiteXplore:18203723 "PubMed citation" xref: Reaxys:1633445 "Reaxys Registry Number" xref: CiteXplore:21602812 "PubMed citation" xref: PDBeChem:BU1 "PDBeChem" xref: CiteXplore:19915428 "PubMed citation" xref: CiteXplore:17854202 "PubMed citation" xref: CiteXplore:11803699 "PubMed citation" xref: CiteXplore:16193534 "PubMed citation" xref: CiteXplore:20112336 "PubMed citation" xref: CiteXplore:21548140 "PubMed citation" xref: Wikipedia:1\,4-Butanediol "Wikipedia" xref: ChEMBL:384185 "ChEMBL COMPOUND" relationship: has_role CHEBI:50911 relationship: has_role CHEBI:48356 relationship: has_role CHEBI:50266 is_a: CHEBI:52684 is_a: CHEBI:13643 [Term] id: CHEBI:65004 name: (-)-secoisolariciresinol def: "A lignan that is butane-1,4-diol in which the 2 and 3 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 2R,3R-diastereomer)." [] synonym: "Secoisolariciresinol" RELATED [KEGG COMPOUND:] synonym: "(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-secoisolariciresinol" EXACT [UniProt:] synonym: "C20H26O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUETUDUXMCLALY-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29388-59-8 "CAS Registry Number" xref: CiteXplore:21958542 "PubMed citation" xref: CiteXplore:22476613 "PubMed citation" xref: HMDB:HMDB13692 "HMDB" xref: CiteXplore:22030618 "PubMed citation" xref: CiteXplore:22037685 "PubMed citation" xref: CiteXplore:21897049 "PubMed citation" xref: Reaxys:1893026 "Reaxys Registry Number" xref: KEGG COMPOUND:C18167 "KEGG COMPOUND" xref: CiteXplore:21837520 "PubMed citation" xref: SUBMITTER:15653677 "PubMed citation" xref: SUBMITTER:CPD-8909 "MetaCyc" xref: ChEMBL:388587 "ChEMBL COMPOUND" is_a: CHEBI:22944 is_a: CHEBI:25036 relationship: has_functional_parent CHEBI:41189 relationship: has_role CHEBI:35469 [Term] id: CHEBI:62064 name: butane-2,3-diol def: "A butanediol in which hydroxylation is at C-2 and C-3." [] synonym: "2,3-Dihydroxybutane" RELATED [ChemIDplus:] synonym: "2,3-Butanediol" RELATED [ChemIDplus:] synonym: "Dimethylethylene glycol" RELATED [ChemIDplus:] synonym: "Pseudobutylene glycol" RELATED [ChemIDplus:] synonym: "Sym-dimethylethylene glycol" RELATED [ChemIDplus:] synonym: "butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Butylene glycol" RELATED [ChemIDplus:] synonym: "Dimethylene glycol" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:2\,3-Butanediol "Wikipedia" xref: ChemIDplus:513-85-9 "CAS Registry Number" is_a: CHEBI:52684 is_a: CHEBI:13643 [Term] id: CHEBI:16982 name: (R,R)-butane-2,3-diol alt_id: CHEBI:18709 alt_id: CHEBI:357 alt_id: CHEBI:11017 alt_id: CHEBI:41249 def: "The (R,R) diastereoisomer of butane-2,3-diol." [] synonym: "(R,R)-(-)-butane-2,3-diol" RELATED [ChemIDplus:] synonym: "(2R,3R)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "(R,R)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-2,3-BUTANEDIOL" RELATED [PDBeChem:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1718901 "Beilstein Registry Number" xref: ChemIDplus:24347-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:24347-58-8 "CAS Registry Number" xref: Gmelin:141781 "Gmelin Registry Number" xref: KEGG COMPOUND:24347-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C03044 "KEGG COMPOUND" xref: PDBeChem:BU3 "PDBeChem" relationship: is_enantiomer_of CHEBI:16812 is_a: CHEBI:62064 [Term] id: CHEBI:16812 name: (S,S)-butane-2,3-diol alt_id: CHEBI:445 alt_id: CHEBI:11023 alt_id: CHEBI:18805 def: "The (S,S) diastereoisomer of butane-2,3-diol." [] synonym: "(S,S)-(+)-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "(2S,3S)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "(S,S)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(S,S)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWBTYPJTUOEWEK-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19132-06-0 "CAS Registry Number" xref: ChemIDplus:19132-06-0 "CAS Registry Number" xref: Beilstein:1718899 "Beilstein Registry Number" xref: KEGG COMPOUND:C03046 "KEGG COMPOUND" xref: KEGG COMPOUND:19132-06-0 "CAS Registry Number" xref: Gmelin:600810 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:16982 is_a: CHEBI:62064 [Term] id: CHEBI:22970 name: butynediol is_a: CHEBI:23824 [Term] id: CHEBI:16413 name: but-2-yne-1,4-diol alt_id: CHEBI:11532 alt_id: CHEBI:19486 alt_id: CHEBI:1028 def: "A butynediol that has formula C4H6O2." [] synonym: "1,4-dihydroxy-2-butyne" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dimethoxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "bis(hydroxymethyl)acetylene" RELATED [NIST Chemistry WebBook:] synonym: "but-2-yne-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butyne-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC#CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLDJFQGPPSQZKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-65-6 "CAS Registry Number" xref: ChemIDplus:110-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C02497 "KEGG COMPOUND" xref: KEGG COMPOUND:110-65-6 "CAS Registry Number" is_a: CHEBI:22970 [Term] id: CHEBI:23469 name: cyclohexadienediol def: "A diol in which the two hydroxy groups are located on a cyclohexadiene ring." [] is_a: CHEBI:23824 [Term] id: CHEBI:28975 name: 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol alt_id: CHEBI:19372 alt_id: CHEBI:930 is_a: CHEBI:36683 is_a: CHEBI:23469 [Term] id: CHEBI:15565 name: (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10829 alt_id: CHEBI:9626 alt_id: CHEBI:18512 def: "A cyclohexadienediol that has formula C7H10O2." [] synonym: "Toluene-cis-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "toluene-cis-1,2-dihydrodiol" RELATED [UniProt:] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Toluene-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [ChEBI:] synonym: "C7H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZZKLFGNQOODA-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04592 "KEGG COMPOUND" xref: ChEBI:c0283 "UM-BBD compID" xref: UM-BBD:41977-20-2 "CAS Registry Number" is_a: CHEBI:23469 [Term] id: CHEBI:23288 name: cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol is_a: CHEBI:23469 [Term] id: CHEBI:48949 name: 3-phenylcyclohexa-3,5-diene-1,2-diol def: "A cyclohexadienediol that has formula C12H12O2." [] synonym: "3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10774225 "Beilstein Registry Number" is_a: CHEBI:23469 relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:15599 name: cis-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:23293 alt_id: CHEBI:12803 alt_id: CHEBI:10464 synonym: "rel-(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydro-2,3-dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "cis-3-Phenylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C12H12O2" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:6801441 "Beilstein Registry Number" xref: KEGG COMPOUND:C06589 "KEGG COMPOUND" is_a: CHEBI:48949 [Term] id: CHEBI:32922 name: (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10861 alt_id: CHEBI:23279 def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." [] synonym: "cis-2,3-dihydroxy-4-phenylhexa-4,6-diene" RELATED [UM-BBD:] synonym: "(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-dihydro-2,3-dihydroxybiphenyl" RELATED [UM-BBD:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6084109 "Beilstein Registry Number" xref: UM-BBD:34244-66-1 "CAS Registry Number" xref: UM-BBD:c0372 "UM-BBD compID" is_a: CHEBI:15599 relationship: is_enantiomer_of CHEBI:35440 [Term] id: CHEBI:35440 name: (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." [] synonym: "(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-NEPJUHHUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10868848 "Beilstein Registry Number" is_a: CHEBI:15599 relationship: is_enantiomer_of CHEBI:32922 [Term] id: CHEBI:32328 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acrylic acid" RELATED [IUPAC:] synonym: "cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:23469 [Term] id: CHEBI:49070 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-APPZFPTMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32328 relationship: is_enantiomer_of CHEBI:49071 relationship: is_conjugate_acid_of CHEBI:60109 [Term] id: CHEBI:62195 name: (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid where the acrylic double bond has (E)-configuration." [] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid" RELATED [ChEBI:] synonym: "(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid" RELATED [ChEBI:] synonym: "(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(/C=C/C(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-HZMPTLLJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49070 relationship: is_conjugate_acid_of CHEBI:62057 [Term] id: CHEBI:49071 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-IONNQARKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32328 relationship: is_enantiomer_of CHEBI:49070 relationship: is_conjugate_acid_of CHEBI:60108 [Term] id: CHEBI:61462 name: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "The (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." [] synonym: "(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-HXOXMVQHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49071 relationship: is_conjugate_acid_of CHEBI:61451 [Term] id: CHEBI:23310 name: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol def: "A cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons." [] synonym: "(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-chlorobenzene dihydrodiol" RELATED [UM-BBD:] synonym: "C6H4Cl4O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QMPJUPQCSWMOMB-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0775 "UM-BBD compID" relationship: has_functional_parent CHEBI:18855 is_a: CHEBI:23469 is_a: CHEBI:36683 [Term] id: CHEBI:23976 name: ethanediol is_a: CHEBI:23824 [Term] id: CHEBI:17007 name: 1-(3,4-dimethoxyphenyl)ethane-1,2-diol alt_id: CHEBI:18960 alt_id: CHEBI:11187 alt_id: CHEBI:567 def: "An ethanediol that has formula C10H14O4." [] synonym: "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O4" RELATED FORMULA [ChEBI:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1OC)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KFMXFWBXSCYUCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16644 "KEGG COMPOUND" is_a: CHEBI:23976 [Term] id: CHEBI:30742 name: ethylene glycol alt_id: CHEBI:5473 alt_id: CHEBI:42277 alt_id: CHEBI:21317 def: "A 1,2-glycol compound produced via reaction of ethylene oxide with water." [] synonym: "Ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dihydroxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Monoethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "Ethane-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "Glycol" RELATED [KEGG COMPOUND:] synonym: "Ethylene glycol" EXACT [KEGG COMPOUND:] synonym: "1,2-Ethanediol" RELATED [KEGG COMPOUND:] synonym: "ethylene glycol" EXACT IUPAC_NAME [IUPAC:] synonym: "HO-CH2-CH2-OH" RELATED [IUPAC:] synonym: "1,2-ETHANEDIOL" RELATED [PDBeChem:] synonym: "C2H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCAIKOWRPUZTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:505945 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-21-1 "CAS Registry Number" xref: ChEMBL:566350 "ChEMBL COMPOUND" xref: CiteXplore:17979222 "PubMed citation" xref: ChemIDplus:107-21-1 "CAS Registry Number" xref: Gmelin:943 "Gmelin Registry Number" xref: Wikipedia:Ethylene_Glycol "Wikipedia" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: ChemIDplus:107-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C01380 "KEGG COMPOUND" xref: KEGG COMPOUND:107-21-1 "CAS Registry Number" xref: PDBeChem:EDO "PDBeChem" xref: UM-BBD:c0542 "UM-BBD compID" is_a: CHEBI:13643 is_a: CHEBI:23976 [Term] id: CHEBI:53436 name: ethylene glycol dimethacrylate def: "The 1,2-bis(methacryloyl) derivative of ethylene glycol." [] synonym: "Ethyldiol methacrylate" RELATED [ChemIDplus:] synonym: "Ethanediol dimethacrylate" RELATED [ChemIDplus:] synonym: "Methacrylic acid ethylene ester" RELATED [ChemIDplus:] synonym: "Ethylene methacrylate" RELATED [ChemIDplus:] synonym: "Ethylene glycol dimethacrylate" EXACT [ChemIDplus:] synonym: "1,2-Bis(Methacryloyloxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "2-(Methacryloyloxy)ethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Ethanediol dimethacrylate" RELATED [NIST Chemistry WebBook:] synonym: "ethane-1,2-diyl bis(2-methylacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylene glycol bis(methacrylate)" RELATED [ChemIDplus:] synonym: "Ethyldiol metacrylate" RELATED [ChemIDplus:] synonym: "Ethylenedimethyacrylate" RELATED [ChemIDplus:] synonym: "Glycol dimethacrylate" RELATED [ChemIDplus:] synonym: "1,2-Bis(methacryloyloxy)ethane" RELATED [ChemIDplus:] synonym: "Diglycol dimethacrylate" RELATED [ChemIDplus:] synonym: "Ethylene dimethacrylate" RELATED [ChemIDplus:] synonym: "1,2-Ethanediyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-methyl-2-propenoic acid 1,2-ethanediyl ester" RELATED [NIST Chemistry WebBook:] synonym: "EGDMA" RELATED [ChEBI:] synonym: "C10H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(=O)OCCOC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STVZJERGLQHEKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:637376 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97-90-5 "CAS Registry Number" xref: CiteXplore:11714252 "PubMed citation" xref: Beilstein:1776663 "Beilstein Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: ChemIDplus:97-90-5 "CAS Registry Number" xref: ChEMBL:1190313 "ChEMBL COMPOUND" is_a: CHEBI:51702 relationship: has_role CHEBI:50684 relationship: has_functional_parent CHEBI:30742 [Term] id: CHEBI:34288 name: 2-hydroxyethyl methacrylate def: "The monomethacryloyl derivative of ethylene glycol." [] synonym: "2-Hydroxyethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "Ethylene glycol monomethacrylate" RELATED [ChemIDplus:] synonym: "Glycol methacrylate" RELATED [ChemIDplus:] synonym: "2-Hydroxyethyl methacrylate" EXACT [KEGG COMPOUND:] synonym: "beta-Hydroxyethyl methacrylate" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxyethylmethacrylate" RELATED [ChemIDplus:] synonym: "1,2-Ethanediol mono(2-methyl)-2-propenoate" RELATED [NIST Chemistry WebBook:] synonym: "HEMA" RELATED [KEGG COMPOUND:] synonym: "Ethylene glycol methacrylate" RELATED [ChemIDplus:] synonym: "2-hydroxyethyl methacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyethyl methacrylate" RELATED [ChemIDplus:] synonym: "2-(Methacryloyloxy)ethanol" RELATED [ChemIDplus:] synonym: "Glycol monomethacrylate" RELATED [ChemIDplus:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(=O)OCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:936557 "Gmelin Registry Number" xref: Beilstein:1071583 "Beilstein Registry Number" xref: CiteXplore:11714252 "PubMed citation" xref: CiteXplore:10444249 "PubMed citation" xref: ChemIDplus:868-77-9 "CAS Registry Number" xref: NIST Chemistry WebBook:868-77-9 "CAS Registry Number" xref: KEGG COMPOUND:868-77-9 "CAS Registry Number" xref: ChEMBL:1210970 "ChEMBL COMPOUND" is_a: CHEBI:51702 relationship: has_functional_parent CHEBI:30742 [Term] id: CHEBI:50013 name: hydrobenzoin def: "An ethanediol that has formula C14H14O2." [] synonym: "1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(C(O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:421043 "ChEMBL COMPOUND" xref: Beilstein:2050813 "Beilstein Registry Number" xref: ChemIDplus:492-70-6 "CAS Registry Number" is_a: CHEBI:23976 [Term] id: CHEBI:50014 name: (R,R)-hydrobenzoin def: "A hydrobenzoin that has formula C14H14O2." [] synonym: "(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "(1R,2R)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "C14H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2050815 "Beilstein Registry Number" xref: KEGG COMPOUND:C16015 "KEGG COMPOUND" is_a: CHEBI:50013 [Term] id: CHEBI:50015 name: meso-hydrobenzoin def: "A hydrobenzoin that has formula C14H14O2." [] synonym: "(1R,2S)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-Stilbene glycol" RELATED [NIST Chemistry WebBook:] synonym: "meso-1,2-Diphenyl-1,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "meso-1,2-Diphenylethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "C14H14O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-OKILXGFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2050814 "Beilstein Registry Number" xref: ChemIDplus:579-43-1 "CAS Registry Number" xref: NIST Chemistry WebBook:579-43-1 "CAS Registry Number" is_a: CHEBI:50013 [Term] id: CHEBI:24567 name: hexanediol is_a: CHEBI:23824 [Term] id: CHEBI:16931 name: trans-cyclohexane-1,2-diol alt_id: CHEBI:10722 alt_id: CHEBI:27075 alt_id: CHEBI:12872 def: "A hexanediol that has formula C6H12O2." [] synonym: "rel-(1R,2R)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "trans-1,2-Cyclohexanediol" RELATED [KEGG COMPOUND:] synonym: "trans-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "trans-cyclohexane-1,2-diol" EXACT [ChEBI:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFURGBBHAOXLIO-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1460-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03739 "KEGG COMPOUND" is_a: CHEBI:24567 [Term] id: CHEBI:32329 name: cis-cyclohexane-1,2-diol def: "A hexanediol that has formula C6H12O2." [] synonym: "(1R,2S)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "cis-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "cis-1,2-Cyclohexanediol" RELATED [ChemIDplus:] synonym: "Grandidentol" RELATED [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=PFURGBBHAOXLIO-OLQVQODUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1792-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C12313 "KEGG COMPOUND" is_a: CHEBI:24567 [Term] id: CHEBI:25222 name: methanediols is_a: CHEBI:23824 [Term] id: CHEBI:25636 name: octadienediol synonym: "octadienediols" RELATED [ChEBI:] is_a: CHEBI:23824 [Term] id: CHEBI:18627 name: (E)-3,7-dimethylocta-1,6-dien-3,8-diol is_a: CHEBI:25636 [Term] id: CHEBI:15662 name: (2E)-2,6-dimethylocta-2,7-diene-1,6-diol alt_id: CHEBI:276 alt_id: CHEBI:10950 def: "An octadienediol that has formula C10H18O2." [] synonym: "(2E)-2,6-dimethylocta-2,7-diene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E)-8-hydroxylinalool" RELATED [UniProt:] synonym: "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol" RELATED [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMIMJYEKVSYMT-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04433 "KEGG COMPOUND" is_a: CHEBI:25636 [Term] id: CHEBI:26288 name: propanediol is_a: CHEBI:23824 [Term] id: CHEBI:18719 name: 3-bromopropane-1,2-diol def: "A propanediol that has formula C3H7BrO2." [] synonym: "(RS)-3-bromo-1,2-propanediol" RELATED [UM-BBD:] synonym: "alpha-bromohydrin" RELATED [NIST Chemistry WebBook:] synonym: "3-bromo-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "monobromoglycerol" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-bromodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "C3H7BrO2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIBFQOUHOCRXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4704-77-2 "CAS Registry Number" xref: ChEBI:c0625 "UM-BBD compID" xref: Beilstein:1719124 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4704-77-2 "CAS Registry Number" is_a: CHEBI:22926 is_a: CHEBI:26288 [Term] id: CHEBI:26284 name: propane-1,2-diols is_a: CHEBI:26288 [Term] id: CHEBI:23119 name: chloropropane-1,2-diol is_a: CHEBI:26284 is_a: CHEBI:36683 [Term] id: CHEBI:18663 name: (R)-3-chloro-1,2-propanediol is_a: CHEBI:23119 [Term] id: CHEBI:18721 name: 3-chloropropane-1,2-diol def: "A chloropropane-1,2-diol that has formula C3H7ClO2." [] synonym: "(RS)-3-chloro-1,2-propanediol" RELATED [UM-BBD:] synonym: "3-chloropropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-chloro-2,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "chlorodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-chlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "3-chloro-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "C3H7ClO2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:96-24-2 "CAS Registry Number" xref: NIST Chemistry WebBook:96-24-2 "CAS Registry Number" xref: ChEBI:c0078 "UM-BBD compID" xref: Gmelin:68752 "Gmelin Registry Number" xref: Beilstein:635684 "Beilstein Registry Number" is_a: CHEBI:23119 [Term] id: CHEBI:19304 name: 2,3-bis(4-hydroxyphenyl)-1,2-propanediol is_a: CHEBI:26284 [Term] id: CHEBI:16997 name: propane-1,2-diol alt_id: CHEBI:14899 alt_id: CHEBI:8469 def: "The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze." [] synonym: "monopropylene glycol" RELATED [ChemIDplus:] synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropylene glycol" RELATED [ChemIDplus:] synonym: "HOCH2CH(OH)CH3" RELATED [ChEBI:] synonym: "methyl glycol" RELATED [ChEBI:] synonym: "PPD" RELATED [ChEBI:] synonym: "methylethylene glycol" RELATED [ChemIDplus:] synonym: "MeCH(OH)CH2OH" RELATED [ChEBI:] synonym: "methylethyl glycol" RELATED [ChemIDplus:] synonym: "2-hydroxypropanol" RELATED [ChemIDplus:] synonym: "alpha-propyleneglycol" RELATED [ChemIDplus:] synonym: "1,2-dihydroxypropane" RELATED [ChemIDplus:] synonym: "CH3CH(OH)CH2OH" RELATED [ChEBI:] synonym: "HOCH2CH(OH)Me" RELATED [ChEBI:] synonym: "1,2-Propylenglykol" RELATED [ChemIDplus:] synonym: "Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1340498 "Reaxys Registry Number" xref: NIST Chemistry WebBook:57-55-6 "CAS Registry Number" xref: HMDB:HMDB01881 "HMDB" xref: CiteXplore:16078503 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:18845115 "PubMed citation" xref: CiteXplore:18346395 "PubMed citation" xref: CiteXplore:15665701 "PubMed citation" xref: Wikipedia:Propylene_glycol "Wikipedia" xref: ChEMBL:142689 "ChEMBL COMPOUND" xref: ChemIDplus:57-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00583 "KEGG COMPOUND" xref: KEGG COMPOUND:57-55-6 "CAS Registry Number" is_a: CHEBI:26284 is_a: CHEBI:13643 relationship: has_role CHEBI:48356 relationship: has_role CHEBI:50904 [Term] id: CHEBI:28972 name: (R)-propane-1,2-diol alt_id: CHEBI:352 alt_id: CHEBI:44863 alt_id: CHEBI:18705 def: "A propane-1,2-diol that has formula C3H8O2." [] synonym: "(2R)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "(R)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "(R)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "R-1,2-PROPANEDIOL" RELATED [PDBeChem:] synonym: "(R)-propane-1,2-diol" EXACT [ChEBI:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02912 "KEGG COMPOUND" xref: KEGG COMPOUND:4254-14-2 "CAS Registry Number" xref: PDBeChem:PGR "PDBeChem" is_a: CHEBI:16997 relationship: is_enantiomer_of CHEBI:29002 [Term] id: CHEBI:29002 name: (S)-propane-1,2-diol alt_id: CHEBI:18799 alt_id: CHEBI:440 alt_id: CHEBI:45065 def: "A propane-1,2-diol that has formula C3H8O2." [] synonym: "(2S)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-propane-1,2-diol" EXACT [ChEBI:] synonym: "(S)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "(S)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(S)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02917 "KEGG COMPOUND" xref: PDBeChem:PGO "PDBeChem" is_a: CHEBI:16997 relationship: is_enantiomer_of CHEBI:28972 [Term] id: CHEBI:53440 name: 2-hydroxypropyl methacrylate def: "The 1-methacryloyl derivative of propane-1,2-diol." [] synonym: "2-Hydroxypropyl methacrylate" EXACT [ChemIDplus:] synonym: "2-Hydroxypropyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-hydroxypropyl methacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypropylmethacrylate" RELATED [ChemIDplus:] synonym: "beta-Hydroxypropyl methacrylate" RELATED [NIST Chemistry WebBook:] synonym: "HPMA" RELATED [ChEBI:] synonym: "2-Hydroxypropyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "beta-Hydroxypropyl methacrylate" RELATED [ChemIDplus:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)COC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHSHLMUCYSAUQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2061103 "Gmelin Registry Number" xref: CiteXplore:11714252 "PubMed citation" xref: Beilstein:1752228 "Beilstein Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: ChemIDplus:923-26-2 "CAS Registry Number" xref: NIST Chemistry WebBook:923-26-2 "CAS Registry Number" xref: ChEMBL:1314354 "ChEMBL COMPOUND" is_a: CHEBI:51702 relationship: has_functional_parent CHEBI:16997 [Term] id: CHEBI:3642 name: chlorphenesin alt_id: CHEBI:480431 alt_id: CHEBI:704618 def: "Glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm." [] synonym: "p-chlorophenyl-alpha-glyceryl ether" RELATED [NIST Chemistry WebBook:] synonym: "3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChemIDplus:] synonym: "glycerol alpha-p-chlorophenyl ether" RELATED [ChemIDplus:] synonym: "chlorphenesinum" RELATED INN [ChemIDplus:] synonym: "clorfenesina" RELATED INN [ChemIDplus:] synonym: "3-(p-chlorophenoxy)propane-1,2-diol" RELATED [NIST Chemistry WebBook:] synonym: "chlorphenesin" RELATED INN [ChemIDplus:] synonym: "chlorphenesine" RELATED INN [ChemIDplus:] synonym: "3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:] synonym: "Chlorphenesin" EXACT [KEGG COMPOUND:] synonym: "3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorphenesin" EXACT [ChEMBL:] synonym: "C9H11ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00856 "DrugBank" xref: KEGG COMPOUND:104-29-0 "CAS Registry Number" xref: Patent:US2468423 "Patent" xref: Beilstein:2210845 "Beilstein Registry Number" xref: Patent:GB628497 "Patent" xref: KEGG COMPOUND:C07928 "KEGG COMPOUND" xref: ChemIDplus:104-29-0 "CAS Registry Number" xref: ChEMBL:17178228 "PubMed citation" is_a: CHEBI:13643 is_a: CHEBI:36683 is_a: CHEBI:26284 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59479 name: (R)-chlorphenesin def: "The (R)-enabtiomer of chlorphenesin." [] synonym: "(R)-glycerol alpha-p-chlorophenyl ether" RELATED [ChEBI:] synonym: "(2R)-3-(p-chlorophenoxy)propane-1,2-diol" RELATED [ChEBI:] synonym: "(2R)-3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:] synonym: "clorfenesina" RELATED INN [ChemIDplus:] synonym: "chlorphenesinum" RELATED INN [ChemIDplus:] synonym: "(2R)-3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:] synonym: "(2R)-3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-p-chlorophenyl-alpha-glyceryl ether" RELATED [ChEBI:] synonym: "chlorphenesin" RELATED INN [ChemIDplus:] synonym: "chlorphenesine" RELATED INN [ChemIDplus:] synonym: "C9H11ClO3" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00856 "DrugBank" xref: Beilstein:6175744 "Beilstein Registry Number" is_a: CHEBI:3642 relationship: is_enantiomer_of CHEBI:59480 [Term] id: CHEBI:59480 name: (S)-chlorphenesin def: "The (S)-enantiomer of chlorphenesin." [] synonym: "(2S)-3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:] synonym: "(S)-glycerol alpha-p-chlorophenyl ether" RELATED [ChEBI:] synonym: "chlorphenesinum" RELATED INN [ChemIDplus:] synonym: "clorfenesina" RELATED INN [ChemIDplus:] synonym: "(2S)-3-(p-chlorophenoxy)propane-1,2-diol" RELATED [ChEBI:] synonym: "(2S)-3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:] synonym: "chlorphenesin" RELATED INN [ChemIDplus:] synonym: "chlorphenesine" RELATED INN [ChemIDplus:] synonym: "(S)-p-chlorophenyl-alpha-glyceryl ether" RELATED [ChEBI:] synonym: "C9H11ClO3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00856 "DrugBank" xref: Beilstein:6175745 "Beilstein Registry Number" is_a: CHEBI:3642 relationship: is_enantiomer_of CHEBI:59479 [Term] id: CHEBI:4728 name: dyphylline alt_id: CHEBI:681819 def: "Theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs." [] synonym: "7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:] synonym: "7-(beta,gamma-dihydroxypropyl)theophylline" RELATED [ChemIDplus:] synonym: "(+-)-dyphylline" RELATED [ChEBI:] synonym: "(+-)-diprophylline" RELATED [ChEBI:] synonym: "7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine" RELATED [ChemIDplus:] synonym: "diprophylline" RELATED INN [KEGG DRUG:] synonym: "1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine" RELATED [ChemIDplus:] synonym: "Dyphylline" EXACT [KEGG COMPOUND:] synonym: "7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-7-(2,3-dihydroxypropyl)theophylline" RELATED [ChemIDplus:] synonym: "7-(2,3-dihydroxypropyl)theophylline" RELATED [ChemIDplus:] synonym: "(1,2-dihydroxy-3-propyl)thiophyllin" RELATED [ChemIDplus:] synonym: "diprofilina" RELATED INN [ChemIDplus:] synonym: "Dihydroxypropyl theopylin" RELATED [ChemIDplus:] synonym: "Diprophylline" RELATED [KEGG COMPOUND:] synonym: "diprophyllinum" RELATED INN [ChemIDplus:] synonym: "Diprophylline" RELATED [ChEMBL:] synonym: "C10H14N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:479-18-5 "CAS Registry Number" xref: Patent:US2575344 "Patent" xref: KEGG COMPOUND:479-18-5 "CAS Registry Number" xref: Wikipedia:Dyphylline "Wikipedia" xref: Beilstein:284563 "Beilstein Registry Number" xref: KEGG COMPOUND:C07819 "KEGG COMPOUND" xref: KEGG DRUG:D00691 "KEGG DRUG" xref: DrugBank:DB00651 "DrugBank" xref: ChemIDplus:479-18-5 "CAS Registry Number" is_a: CHEBI:25810 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35620 is_a: CHEBI:26284 relationship: has_role CHEBI:50218 [Term] id: CHEBI:59846 name: (R)-dyphylline def: "The (R)-enantiomer of dyphylline." [] synonym: "1,3-dimethyl-7-[(2R)-2,3-dihydroxypropyl]xanthine" RELATED [ChEBI:] synonym: "7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylxanthine" RELATED [ChEBI:] synonym: "diprophyllinum" RELATED INN [ChEBI:] synonym: "[(2R)-1,2-dihydroxy-3-propyl]thiophyllin" RELATED [ChEBI:] synonym: "(R)-diprophylline" RELATED [ChEBI:] synonym: "diprofilina" RELATED INN [ChEBI:] synonym: "7-[(2R)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[(2R)-2,3-dihydroxypropyl]theophylline" RELATED [ChEBI:] synonym: "diprophylline" RELATED INN [ChEBI:] synonym: "C10H14N4O4" RELATED FORMULA [ChEBI:] synonym: "Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCFJBIXMNOVSH-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1012703 "ChEMBL COMPOUND" xref: Beilstein:1222227 "Beilstein Registry Number" xref: DrugBank:DB00651 "DrugBank" is_a: CHEBI:4728 relationship: is_enantiomer_of CHEBI:59847 [Term] id: CHEBI:59847 name: (S)-dyphylline def: "The (S)-enantiomer of dyphylline." [] synonym: "1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine" RELATED [ChEBI:] synonym: "(S)-diprophylline" RELATED [ChEBI:] synonym: "diprophyllinum" RELATED INN [ChEBI:] synonym: "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylxanthine" RELATED [ChEBI:] synonym: "[(2S)-1,2-dihydroxy-3-propyl]thiophyllin" RELATED [ChEBI:] synonym: "diprofilina" RELATED INN [ChEBI:] synonym: "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[(2S)-2,3-dihydroxypropyl]theophylline" RELATED [ChEBI:] synonym: "7-[(2S)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "diprophylline" RELATED INN [ChEBI:] synonym: "C10H14N4O4" RELATED FORMULA [ChEBI:] synonym: "Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCFJBIXMNOVSH-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1222226 "Beilstein Registry Number" xref: DrugBank:DB00651 "DrugBank" is_a: CHEBI:4728 relationship: is_enantiomer_of CHEBI:59846 [Term] id: CHEBI:26287 name: propane-1,3-diols is_a: CHEBI:26288 [Term] id: CHEBI:27670 name: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol alt_id: CHEBI:18867 alt_id: CHEBI:485 alt_id: CHEBI:11141 def: "A propane-1,3-diol that has formula C19H24O6." [] synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [ChEBI:] synonym: "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MLKIARXZUAHWAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04597 "KEGG COMPOUND" is_a: CHEBI:26287 [Term] id: CHEBI:16109 name: propane-1,3-diol alt_id: CHEBI:44868 alt_id: CHEBI:14902 alt_id: CHEBI:26286 alt_id: CHEBI:8471 def: "The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze." [] synonym: "HO(CH2)3OH" RELATED [ChEBI:] synonym: "beta-propylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "2-deoxyglycerol" RELATED [ChemIDplus:] synonym: "(HOCH2)2CH2" RELATED [ChEBI:] synonym: "1,3-dihydroxypropane" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)ethanol" RELATED [ChemIDplus:] synonym: "omega-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-propylene glycol" RELATED [ChemIDplus:] synonym: "1,3-propylenediol" RELATED [ChemIDplus:] synonym: "CH2(CH2OH)2" RELATED [ChEBI:] synonym: "HOCH2CH2CH2OH" RELATED [ChEBI:] synonym: "1,3-PROPANDIOL" RELATED [PDBeChem:] synonym: "Propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "Trimethylene glycol" RELATED [KEGG COMPOUND:] synonym: "1,3-Propanediol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:969155 "Reaxys Registry Number" xref: ChEMBL:615025 "ChEMBL COMPOUND" xref: Wikipedia:1\,3-Propanediol "Wikipedia" xref: CiteXplore:10531640 "PubMed citation" xref: MetaCyc:CPD-347 "MetaCyc" xref: NIST Chemistry WebBook:504-63-2 "CAS Registry Number" xref: CiteXplore:16020043 "PubMed citation" xref: PDBeChem:PDO "PDBeChem" xref: ChemIDplus:504-63-2 "CAS Registry Number" xref: KEGG COMPOUND:C02457 "KEGG COMPOUND" xref: KEGG COMPOUND:504-63-2 "CAS Registry Number" relationship: has_role CHEBI:48356 relationship: has_role CHEBI:26619 is_a: CHEBI:26287 [Term] id: CHEBI:43141 name: 3-hydroxypropoxy group synonym: "3-hydroxypropoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXYPROPYLOXY GROUP" RELATED [PDBeChem:] synonym: "C3H7O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:HPG "PDBeChem" relationship: is_substituent_group_from CHEBI:16109 is_a: CHEBI:24433 [Term] id: CHEBI:7956 name: penciclovir def: "Guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration." [] synonym: "9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine" RELATED [ChEBI:] synonym: "penciclovir" RELATED INN [ChemIDplus:] synonym: "penciclovirum" RELATED INN [ChemIDplus:] synonym: "2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "PE2" RELATED [DrugBank:] synonym: "9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine" RELATED [ChEBI:] synonym: "9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine" RELATED [ChEBI:] synonym: "9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine" RELATED [ChemIDplus:] synonym: "PCV" RELATED [ChEBI:] synonym: "C10H15N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39809-25-1 "CAS Registry Number" xref: CiteXplore:3040998 "PubMed citation" xref: KEGG COMPOUND:39809-25-1 "CAS Registry Number" xref: KEGG COMPOUND:C07417 "KEGG COMPOUND" xref: Patent:US5075445 "Patent" xref: DrugBank:DB00299 "DrugBank" xref: KEGG DRUG:D05407 "KEGG DRUG" xref: Reaxys:4501039 "Reaxys Registry Number" is_a: CHEBI:20702 is_a: CHEBI:26287 relationship: has_role CHEBI:36044 [Term] id: CHEBI:13643 name: glycol def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." [] synonym: "a glycol" RELATED [UniProt:] synonym: "glycols" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykol" RELATED [ChEBI:] is_a: CHEBI:23824 [Term] id: CHEBI:27636 name: L-glycol alt_id: CHEBI:6234 alt_id: CHEBI:13798 synonym: "L-glycols" RELATED [ChEBI:] synonym: "L-Glycol" EXACT [KEGG COMPOUND:] synonym: "C2H5O2R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01506 "KEGG COMPOUND" is_a: CHEBI:13643 [Term] id: CHEBI:52344 name: icosane-1,3-diol def: "A glycol that has formula C20H42O2." [] synonym: "icosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDJQCXWTFRFHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1936034 "Beilstein Registry Number" is_a: CHEBI:13643 [Term] id: CHEBI:52345 name: docosane-1,3-diol def: "A glycol that has formula C22H46O2." [] synonym: "docosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H46O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23/h22-24H,2-21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KZKOEECJTCKILD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7633825 "Beilstein Registry Number" is_a: CHEBI:13643 [Term] id: CHEBI:52346 name: tetracosane-1,3-diol def: "A glycol that has formula C24H50O2." [] synonym: "tetracosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RWVSXDXGEPXFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7634835 "Beilstein Registry Number" is_a: CHEBI:13643 [Term] id: CHEBI:59240 name: phthiocerol def: "A lipid-based 1,3-glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents." [] synonym: "(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H64O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLQGVSDAPGNBGG-ITGKQZKFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:13643 is_a: CHEBI:18059 relationship: has_role CHEBI:53000 [Term] id: CHEBI:44224 name: (4S)-2-methylpentane-2,4-diol def: "The (S)-enantiomer of 2-methylpentane-2,4-diol." [] synonym: "(4S)-2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVTBMSDMJJWYQN-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6051649 "Beilstein Registry Number" xref: PDB:1I3G "PDB" xref: PDB:1SJX "PDB" is_a: CHEBI:13643 relationship: has_role CHEBI:53000 [Term] id: CHEBI:37872 name: octanediol def: "A glycol in which the two hydroxy groups are on different carbon atoms of an unbranched saturated chain of eight carbon atoms." [] synonym: "octanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:17590 is_a: CHEBI:13643 [Term] id: CHEBI:44630 name: octane-1,8-diol alt_id: CHEBI:34901 alt_id: CHEBI:44627 def: "An octanediol that has formula C8H18O2." [] synonym: "Octane-1,8-diol" EXACT [KEGG COMPOUND:] synonym: "octane-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Octan-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "octamethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "1,8-Octanediol" RELATED [KEGG COMPOUND:] synonym: "OCTANE-1,8-DIOL" EXACT [PDBeChem:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OEIJHBUUFURJLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14218 "KEGG COMPOUND" xref: NIST Chemistry WebBook:629-41-4 "CAS Registry Number" xref: ChemIDplus:629-41-4 "CAS Registry Number" xref: Beilstein:1633499 "Beilstein Registry Number" xref: KEGG COMPOUND:629-41-4 "CAS Registry Number" xref: Gmelin:1524772 "Gmelin Registry Number" xref: PDBeChem:ODI "PDBeChem" is_a: CHEBI:37872 [Term] id: CHEBI:34056 name: octane-1,2-diol def: "An octanediol that has formula C8H18O2." [] synonym: "1,2-octylene glycol" RELATED [ChemIDplus:] synonym: "1,2-Octanediol" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxyoctane" RELATED [KEGG COMPOUND:] synonym: "octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1117-86-8 "CAS Registry Number" xref: Beilstein:1719619 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1117-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C14273 "KEGG COMPOUND" xref: ChemIDplus:1117-86-8 "CAS Registry Number" is_a: CHEBI:37872 [Term] id: CHEBI:37873 name: (2S)-octane-1,2-diol def: "An octane-1,2-diol that has formula C8H18O2." [] synonym: "(2S)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4229717 "Beilstein Registry Number" is_a: CHEBI:34056 relationship: is_enantiomer_of CHEBI:37874 [Term] id: CHEBI:37874 name: (2R)-octane-1,2-diol def: "An octane-1,2-diol that has formula C8H18O2." [] synonym: "(2R)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4652682 "Beilstein Registry Number" is_a: CHEBI:34056 relationship: is_enantiomer_of CHEBI:37873 [Term] id: CHEBI:62995 name: 2-methylpentane-2,4-diol def: "A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane)." [] synonym: "Hexylene glycol" RELATED [ChemIDplus:] synonym: "1,3,3-trimethyl-1,3-propanediol" RELATED [ChEBI:] synonym: "1,3-dimethyl-3-hydroxybutanol" RELATED [ChEBI:] synonym: "2-Methyl-2,4-pentandiol" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha,alpha'-trimethyltrimethylene glycol" RELATED [ChemIDplus:] synonym: "1,1,3-trimethyl-1,3-propanediol" RELATED [ChEBI:] synonym: "2-Methyl-2,4-pentanediol" RELATED [ChemIDplus:] synonym: "2-Methyl pentane-2,4-diol" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dihydroxy-2-methylpentane" RELATED [ChemIDplus:] synonym: "MPD" RELATED [SUBMITTER:] synonym: "2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methyl-2,4-pentanediol" RELATED [ChemIDplus:] synonym: "1,1,3-Trimethyltrimethylenediol" RELATED [ChemIDplus:] synonym: "C6H14O2" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SVTBMSDMJJWYQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14524450 "PubMed citation" xref: Reaxys:1098298 "Reaxys Registry Number" xref: CiteXplore:2529099 "PubMed citation" xref: Patent:WO2010048675 "Patent" xref: NIST Chemistry WebBook:107-41-5 "CAS Registry Number" xref: CiteXplore:20185893 "PubMed citation" xref: CiteXplore:886995 "PubMed citation" xref: ChemIDplus:107-41-5 "CAS Registry Number" xref: ChemIDplus:1098298 "Beilstein Registry Number" is_a: CHEBI:13643 relationship: has_parent_hydride CHEBI:30362 [Term] id: CHEBI:51007 name: 3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A diol that is cyclohexa-3,5-diene-1,2-diol in which the hydrogen at position 3 is replaced by a vinyl group." [] synonym: "3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C=C)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23824 [Term] id: CHEBI:28980 name: cis-3-ethenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:51009 alt_id: CHEBI:9297 synonym: "rel-(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Styrene cis-glycol" RELATED [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:6798280 "Beilstein Registry Number" xref: KEGG COMPOUND:C07084 "KEGG COMPOUND" is_a: CHEBI:51007 [Term] id: CHEBI:51008 name: (1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4374725 "Beilstein Registry Number" is_a: CHEBI:28980 relationship: is_enantiomer_of CHEBI:26797 [Term] id: CHEBI:26797 name: (1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "styrene cis-glycol" RELATED [UM-BBD:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-SFYZADRCSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0224 "UM-BBD compID" is_a: CHEBI:28980 relationship: is_enantiomer_of CHEBI:51008 [Term] id: CHEBI:51010 name: trans-3-ethenylcyclohexa-3,5-diene-1,2-diol synonym: "rel-(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51007 [Term] id: CHEBI:51011 name: (1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51010 relationship: is_enantiomer_of CHEBI:51012 [Term] id: CHEBI:51012 name: (1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7473391 "Beilstein Registry Number" is_a: CHEBI:51010 relationship: is_enantiomer_of CHEBI:51011 [Term] id: CHEBI:53172 name: rosafluine def: "A 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions." [] synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol" RELATED [SUBMITTER:] synonym: "C14H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\CO)=C/C=C/C=C(C)/C=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=VDPMPASLASNGIB-PSAUJTBTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2092604 "Beilstein Registry Number" is_a: CHEBI:23824 is_a: CHEBI:53183 [Term] id: CHEBI:59984 name: 2,5-furandimethanol def: "A furan carrying two hydroxymethyl substituents at the 2- and 5-positions." [] synonym: "2,5-furanylmethanol" RELATED [ChEBI:] synonym: "2,5-Bis(hydroxymethyl)furan" RELATED [ChemIDplus:] synonym: "Furan-2,5-diyldimethanol" RELATED [ChemIDplus:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(CO)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLRVRBSNLHVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1883-75-6 "CAS Registry Number" xref: Gmelin:1042677 "Gmelin Registry Number" xref: Beilstein:114239 "Beilstein Registry Number" is_a: CHEBI:24129 is_a: CHEBI:23824 [Term] id: CHEBI:37880 name: 1,2,3,4-tetrahydronaphthalenediol synonym: "1,2,3,4-tetrahydronaphthalenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:23824 [Term] id: CHEBI:37879 name: 1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A 1,2,3,4-tetrahydronaphthalenediol that has formula C10H12O2." [] synonym: "1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1Cc2ccccc2CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2503837 "Beilstein Registry Number" is_a: CHEBI:37880 [Term] id: CHEBI:37881 name: cis-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A 1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-tetrahydronaphthalene-cis-2,3-diol" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:35583-15-4 "CAS Registry Number" xref: Beilstein:1871635 "Beilstein Registry Number" is_a: CHEBI:37879 [Term] id: CHEBI:37884 name: trans-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "rel-(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37879 [Term] id: CHEBI:37883 name: (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2503838 "Beilstein Registry Number" is_a: CHEBI:37884 relationship: is_enantiomer_of CHEBI:37882 [Term] id: CHEBI:37882 name: (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1953006 "Beilstein Registry Number" is_a: CHEBI:37884 relationship: is_enantiomer_of CHEBI:37883 [Term] id: CHEBI:33692 name: hydrides def: "Hydrides are chemical compounds of hydrogen with other chemical elements." [] is_a: CHEBI:33608 is_a: CHEBI:37577 [Term] id: CHEBI:37175 name: organic hydride synonym: "organic hydrides" RELATED [ChEBI:] is_a: CHEBI:33692 [Term] id: CHEBI:33245 name: organic fundamental parent def: "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system." [] synonym: "organic fundamental parents" RELATED [ChEBI:] synonym: "organic parent hydrides" RELATED [ChEBI:] is_a: CHEBI:50860 is_a: CHEBI:37175 [Term] id: CHEBI:24632 name: hydrocarbon def: "A compound consisting of carbon and hydrogen only." [] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hidrocarburos" RELATED [IUPAC:] synonym: "hidrocarburo" RELATED [IUPAC:] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC:] synonym: "Kohlenwasserstoff" RELATED [ChEBI:] synonym: "hydrocarbure" RELATED [IUPAC:] synonym: "Kohlenwasserstoffe" RELATED [ChEBI:] is_a: CHEBI:33245 [Term] id: CHEBI:18310 name: alkane alt_id: CHEBI:13435 alt_id: CHEBI:2576 alt_id: CHEBI:22317 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] synonym: "alcanes" RELATED [IUPAC:] synonym: "alcanos" RELATED [IUPAC:] synonym: "alcane" RELATED [IUPAC:] synonym: "alcano" RELATED [IUPAC:] synonym: "RH" RELATED [KEGG COMPOUND:] synonym: "Alkane" EXACT [KEGG COMPOUND:] synonym: "alkane" EXACT IUPAC_NAME [IUPAC:] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "Alkan" RELATED [ChEBI:] xref: KEGG COMPOUND:C01371 "KEGG COMPOUND" is_a: CHEBI:24632 is_a: CHEBI:33653 [Term] id: CHEBI:62805 name: isooctane def: "An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4." [] synonym: "iso-octane" RELATED [ChEBI:] synonym: "2,2,4-trimethylpentane" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobutyltrimethylmethane" RELATED [ChemIDplus:] synonym: "(CH3)2CHCH2C(CH3)3" RELATED [NIST Chemistry WebBook:] synonym: "C8H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHTMVDHEPJAVLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:540-84-1 "CAS Registry Number" xref: Wikipedia:Isooctane "Wikipedia" xref: ChemIDplus:1696876 "Beilstein Registry Number" xref: NIST Chemistry WebBook:540-84-1 "CAS Registry Number" xref: ChEMBL:1260319 "ChEMBL COMPOUND" xref: Reaxys:1696876 "Reaxys Registry Number" is_a: CHEBI:18310 relationship: has_role CHEBI:62803 relationship: has_role CHEBI:48355 relationship: has_role CHEBI:61015 [Term] id: CHEBI:16148 name: heptadecane alt_id: CHEBI:24511 alt_id: CHEBI:14393 alt_id: CHEBI:5671 def: "An alkane that has formula C17H36." [] synonym: "CH3-[CH2]15-CH3" RELATED [IUPAC:] synonym: "Heptadekan" RELATED [ChEBI:] synonym: "heptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heptadecane" RELATED [NIST Chemistry WebBook:] synonym: "Heptadecane" EXACT [KEGG COMPOUND:] synonym: "C17H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1738898 "Beilstein Registry Number" xref: ChemIDplus:629-78-7 "CAS Registry Number" xref: LIPID MAPS:LMFA11000003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01816 "KEGG COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:32925 name: margaryl group synonym: "CH3-[CH2]16-" RELATED [IUPAC:] synonym: "margaryl" RELATED [ChEBI:] synonym: "heptadecan-1-yl" RELATED [ChEBI:] synonym: "heptadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H35" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16148 is_a: CHEBI:22323 [Term] id: CHEBI:16183 name: methane alt_id: CHEBI:25220 alt_id: CHEBI:14585 alt_id: CHEBI:6811 def: "A mononuclear parent hydride that has formula CH4." [] synonym: "methane" EXACT [ChEBI:] synonym: "metano" RELATED [ChEBI:] synonym: "CH4" RELATED [IUPAC:] synonym: "marsh gas" RELATED [NIST Chemistry WebBook:] synonym: "Methan" RELATED [ChEBI:] synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl hydride" RELATED [ChemIDplus:] synonym: "methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methane" EXACT [KEGG COMPOUND:] synonym: "CH4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74-82-8 "CAS Registry Number" xref: ChemIDplus:1718732 "Beilstein Registry Number" xref: Gmelin:59 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-82-8 "CAS Registry Number" xref: ChEMBL:162687 "ChEMBL COMPOUND" xref: UM-BBD:c0095 "UM-BBD compID" xref: KEGG COMPOUND:C01438 "KEGG COMPOUND" xref: KEGG COMPOUND:74-82-8 "CAS Registry Number" is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:29438 is_a: CHEBI:64708 is_a: CHEBI:18310 [Term] id: CHEBI:32875 name: methyl group alt_id: CHEBI:2449 alt_id: CHEBI:25252 alt_id: CHEBI:48801 alt_id: CHEBI:25251 synonym: "Methylgruppe" RELATED [ChEBI:] synonym: "group methyle" RELATED [ChEBI:] synonym: "alanine side-chain" RELATED [ChEBI:] synonym: "grupo metilo" RELATED [ChEBI:] synonym: "METHYL GROUP" EXACT [PDBeChem:] synonym: "-CH3" RELATED [IUPAC:] synonym: "-Me" RELATED [IUPAC:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-" RELATED [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] xref: PDBeChem:CH3 "PDBeChem" relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:50325 is_a: CHEBI:22323 [Term] id: CHEBI:30039 name: methanetetrayl group synonym: "methanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: ">C<" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:24433 [Term] id: CHEBI:30040 name: methanediylidene group synonym: "methanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=C=" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:24433 [Term] id: CHEBI:29432 name: methanylylidene group synonym: "mu-methanylylidene" RELATED [IUPAC:] synonym: "methanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "methine" RELATED [IUPAC:] synonym: "methyne" RELATED [JCBN:] synonym: "-CH=" RELATED [IUPAC:] synonym: "methene" RELATED [ChEBI:] synonym: "CH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:24433 [Term] id: CHEBI:29433 name: methanetriyl group synonym: "mu3-methanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">CH-" RELATED [ChEBI:] synonym: "-CH<" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:24433 [Term] id: CHEBI:50728 name: methylene group alt_id: CHEBI:29359 alt_id: CHEBI:48800 alt_id: CHEBI:52580 synonym: "one carbon unit" RELATED [ChEBI:] synonym: "methanediyl" RELATED [IUPAC:] synonym: "metileno" RELATED [ChEBI:] synonym: "Methylengruppe" RELATED [ChEBI:] synonym: "methylene" RELATED [IUPAC:] synonym: "methylene" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylen" RELATED [ChEBI:] synonym: ">CH2" RELATED [IUPAC:] synonym: "methano" RELATED [IUPAC:] synonym: "-CH2-" RELATED [IUPAC:] synonym: "METHYLENE GROUP" EXACT [PDBeChem:] synonym: "CH2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CH2 "PDBeChem" relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:33471 [Term] id: CHEBI:29358 name: methylidene group synonym: "methanylidene" RELATED [IUPAC:] synonym: "=CH2" RELATED [IUPAC:] synonym: "methylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene" RELATED [ChEBI:] synonym: "CH2=" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29429 name: methylidyne group synonym: "methylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "#CH" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] is_a: CHEBI:33474 relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:39279 name: halomethane synonym: "halomethane" EXACT [ChEBI:] synonym: "halomethanes" RELATED [ChEBI:] is_a: CHEBI:24469 relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:23148 name: chloromethanes is_a: CHEBI:23128 is_a: CHEBI:39279 [Term] id: CHEBI:27385 name: tetrachloromethane alt_id: CHEBI:23015 alt_id: CHEBI:3400 def: "A chloromethane that has formula CCl4." [] synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrachlorkohlenstoff" RELATED [ChEBI:] synonym: "Tetra" RELATED [ChEBI:] synonym: "tetrachloridocarbon" RELATED [IUPAC:] synonym: "CCl4" RELATED [IUPAC:] synonym: "Tetrachlormethan" RELATED [NIST Chemistry WebBook:] synonym: "Kohlenstofftetrachlorid" RELATED [ChEBI:] synonym: "Carbon tetrachloride" RELATED [KEGG COMPOUND:] synonym: "Tetrachloromethane" EXACT [KEGG COMPOUND:] synonym: "CCl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=VZGDMQKNWNREIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56-23-5 "CAS Registry Number" xref: NIST Chemistry WebBook:56-23-5 "CAS Registry Number" xref: Beilstein:1098295 "Beilstein Registry Number" xref: Wikipedia:Carbon_Tetrachloride "Wikipedia" xref: ChEMBL:167811 "ChEMBL COMPOUND" xref: Gmelin:2347 "Gmelin Registry Number" xref: UM-BBD:c0486 "UM-BBD compID" xref: KEGG COMPOUND:C07561 "KEGG COMPOUND" xref: KEGG COMPOUND:56-23-5 "CAS Registry Number" is_a: CHEBI:39226 is_a: CHEBI:64708 is_a: CHEBI:23148 [Term] id: CHEBI:35255 name: chloroform alt_id: CHEBI:34628 alt_id: CHEBI:23143 def: "A chloromethane that has formula CHCl3." [] synonym: "chloroforme" RELATED [ChemIDplus:] synonym: "1,1,1-trichloromethane" RELATED [ChemIDplus:] synonym: "trichloromethane" RELATED [ChEBI:] synonym: "chloroformium pro narcosi" RELATED [ChEBI:] synonym: "Trichlormethan" RELATED [NIST Chemistry WebBook:] synonym: "Chloroform" EXACT [KEGG COMPOUND:] synonym: "chloroform" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromethane" RELATED [NIST Chemistry WebBook:] synonym: "CHCl3" RELATED [IUPAC:] synonym: "CHCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHCl3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67-66-3 "CAS Registry Number" xref: ChemIDplus:1731042 "Beilstein Registry Number" xref: Wikipedia:Chloroform "Wikipedia" xref: ChEMBL:167839 "ChEMBL COMPOUND" xref: KEGG COMPOUND:67-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C13827 "KEGG COMPOUND" xref: UM-BBD:c0595 "UM-BBD compID" xref: NIST Chemistry WebBook:67-66-3 "CAS Registry Number" xref: Gmelin:1837 "Gmelin Registry Number" relationship: has_role CHEBI:38870 relationship: has_role CHEBI:48355 is_a: CHEBI:64708 is_a: CHEBI:23148 [Term] id: CHEBI:30736 name: trichloromethyl group synonym: "-CCl3" RELATED [IUPAC:] synonym: "trichloromethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35255 is_a: CHEBI:50491 [Term] id: CHEBI:36014 name: chloromethane alt_id: CHEBI:25247 alt_id: CHEBI:33185 def: "A methyl halide that has formula CH3Cl." [] synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "monochloromethane" RELATED [ChemIDplus:] synonym: "MeCl" RELATED [IUPAC:] synonym: "Methylchlorid" RELATED [NIST Chemistry WebBook:] synonym: "CH3Cl" RELATED [IUPAC:] synonym: "methyl chloride" RELATED [ChemIDplus:] synonym: "methylchloride" RELATED [ChemIDplus:] synonym: "CH3Cl" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])([H])Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3Cl/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHMKBQYUWJMIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1696839 "Beilstein Registry Number" xref: ChEMBL:290723 "ChEMBL COMPOUND" xref: UM-BBD:c0599 "UM-BBD compID" xref: ChemIDplus:74-87-3 "CAS Registry Number" xref: NIST Chemistry WebBook:74-87-3 "CAS Registry Number" xref: Gmelin:24898 "Gmelin Registry Number" is_a: CHEBI:64708 is_a: CHEBI:25253 is_a: CHEBI:23148 [Term] id: CHEBI:15767 name: dichloromethane alt_id: CHEBI:23701 alt_id: CHEBI:4504 alt_id: CHEBI:14139 def: "A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea." [] synonym: "dichloromethane" EXACT [ChEBI:] synonym: "chlorure de methylene" RELATED [ChemIDplus:] synonym: "methylene bichloride" RELATED [NIST Chemistry WebBook:] synonym: "methane dichloride" RELATED [NIST Chemistry WebBook:] synonym: "DCM" RELATED [NIST Chemistry WebBook:] synonym: "Methylenchlorid" RELATED [ChEBI:] synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlormethan" RELATED [ChEBI:] synonym: "Methylene dichloride" RELATED [KEGG COMPOUND:] synonym: "Methylene chloride" RELATED [KEGG COMPOUND:] synonym: "Dichloromethane" EXACT [KEGG COMPOUND:] synonym: "CH2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2Cl2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-09-2 "CAS Registry Number" xref: Reaxys:1730800 "Reaxys Registry Number" xref: Gmelin:1302 "Gmelin Registry Number" xref: Beilstein:1730800 "Beilstein Registry Number" xref: Patent:US2792435 "Patent" xref: Patent:US2979541 "Patent" xref: Patent:US3126419 "Patent" xref: ChEMBL:167785 "ChEMBL COMPOUND" xref: Wikipedia:Dichloromethane "Wikipedia" xref: UM-BBD:c0233 "UM-BBD compID" xref: ChemIDplus:75-09-2 "CAS Registry Number" xref: KEGG COMPOUND:C02271 "KEGG COMPOUND" xref: KEGG COMPOUND:75-09-2 "CAS Registry Number" is_a: CHEBI:23148 relationship: has_role CHEBI:48358 is_a: CHEBI:64708 [Term] id: CHEBI:39278 name: bromomethanes is_a: CHEBI:22929 is_a: CHEBI:39279 [Term] id: CHEBI:39275 name: bromomethane def: "A methyl halide that has formula CH3Br." [] synonym: "monobromomethane" RELATED [ChemIDplus:] synonym: "BROMOMETHANE" EXACT [PDBeChem:] synonym: "MeBr" RELATED [IUPAC:] synonym: "CH3Br" RELATED [IUPAC:] synonym: "Monobrommethan" RELATED [ChEBI:] synonym: "Embafume" RELATED [ChemIDplus:] synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylbromid" RELATED [NIST Chemistry WebBook:] synonym: "Brommethan" RELATED [ChEBI:] synonym: "methyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "CH3Br" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([H])Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3Br/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:74-83-9 "CAS Registry Number" xref: Beilstein:1209223 "Beilstein Registry Number" xref: ChEMBL:167908 "ChEMBL COMPOUND" xref: Gmelin:916 "Gmelin Registry Number" xref: ChemIDplus:74-83-9 "CAS Registry Number" xref: PDBeChem:BMM "PDBeChem" is_a: CHEBI:25253 relationship: has_role CHEBI:39277 is_a: CHEBI:39278 is_a: CHEBI:64708 [Term] id: CHEBI:38682 name: bromoform alt_id: CHEBI:49730 alt_id: CHEBI:29363 alt_id: CHEBI:34592 def: "A bromomethane that has formula CHBr3." [] synonym: "methyl tribromide" RELATED [ChemIDplus:] synonym: "Tribrommethan" RELATED [NIST Chemistry WebBook:] synonym: "TRIBROMOMETHANE" RELATED [PDBeChem:] synonym: "CHBr3" RELATED [IUPAC:] synonym: "bromoform" EXACT IUPAC_NAME [IUPAC:] synonym: "Tribromomethane" RELATED [KEGG COMPOUND:] synonym: "Bromoform" EXACT [KEGG COMPOUND:] synonym: "CHBr3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHBr3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1731048 "Beilstein Registry Number" xref: ChemIDplus:75-25-2 "CAS Registry Number" xref: Gmelin:49500 "Gmelin Registry Number" xref: ChEMBL:362842 "ChEMBL COMPOUND" xref: PDBeChem:MBR "PDBeChem" xref: NIST Chemistry WebBook:75-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C14707 "KEGG COMPOUND" xref: KEGG COMPOUND:75-25-2 "CAS Registry Number" is_a: CHEBI:39278 is_a: CHEBI:64708 [Term] id: CHEBI:47077 name: dibromomethane def: "A bromomethane that has formula CH2Br2." [] synonym: "methylene dibromide" RELATED [NIST Chemistry WebBook:] synonym: "Methylenbromid" RELATED [ChEBI:] synonym: "DIBROMOMETHANE" EXACT [PDBeChem:] synonym: "Dibrommethan" RELATED [ChEBI:] synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene bromide" RELATED [ChemIDplus:] synonym: "CH2Br2" RELATED [NIST Chemistry WebBook:] synonym: "CH2Br2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2Br2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:74-95-3 "CAS Registry Number" xref: Beilstein:969143 "Beilstein Registry Number" xref: Gmelin:25649 "Gmelin Registry Number" xref: ChemIDplus:74-95-3 "CAS Registry Number" xref: PDBeChem:2BM "PDBeChem" is_a: CHEBI:39278 is_a: CHEBI:64708 [Term] id: CHEBI:47875 name: tetrabromomethane def: "A bromomethane that has formula CBr4." [] synonym: "Tetrabromkohlenstoff" RELATED [ChEBI:] synonym: "methane tetrabromide" RELATED [NIST Chemistry WebBook:] synonym: "tetrabromidocarbon" RELATED [IUPAC:] synonym: "Tetrabrommethan" RELATED [ChEBI:] synonym: "CBr4" RELATED [IUPAC:] synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon tetrabromide" RELATED [ChemIDplus:] synonym: "Kohlenstofftetrabromid" RELATED [ChEBI:] synonym: "carbon bromide" RELATED [NIST Chemistry WebBook:] synonym: "CBr4" RELATED FORMULA [ChEBI:] synonym: "BrC(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CBr4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=HJUGFYREWKUQJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1732799 "Beilstein Registry Number" xref: Gmelin:26450 "Gmelin Registry Number" xref: ChemIDplus:558-13-4 "CAS Registry Number" xref: NIST Chemistry WebBook:558-13-4 "CAS Registry Number" is_a: CHEBI:39278 is_a: CHEBI:64708 [Term] id: CHEBI:39281 name: fluoromethanes is_a: CHEBI:39279 is_a: CHEBI:37143 [Term] id: CHEBI:28826 name: fluoromethane alt_id: CHEBI:25250 alt_id: CHEBI:5117 def: "A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom." [] synonym: "fluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylfluorid" RELATED [ChEBI:] synonym: "Monofluormethan" RELATED [ChEBI:] synonym: "CH3F" RELATED [IUPAC:] synonym: "MeF" RELATED [IUPAC:] synonym: "Freon 41" RELATED [UM-BBD:] synonym: "Fluormethan" RELATED [ChEBI:] synonym: "Methyl fluoride" RELATED [KEGG COMPOUND:] synonym: "Fluoromethane" EXACT [KEGG COMPOUND:] synonym: "CH3F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([H])F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3F/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730725 "Beilstein Registry Number" xref: Wikipedia:Fluoromethane "Wikipedia" xref: NIST Chemistry WebBook:593-53-3 "CAS Registry Number" xref: Gmelin:391 "Gmelin Registry Number" xref: Reaxys:1730725 "Reaxys Registry Number" xref: Patent:DE1131197 "Patent" xref: CiteXplore:16348771 "PubMed citation" xref: ChemIDplus:593-53-3 "CAS Registry Number" xref: ChEMBL:290722 "ChEMBL COMPOUND" xref: UM-BBD:c0354 "UM-BBD compID" xref: KEGG COMPOUND:C11147 "KEGG COMPOUND" xref: KEGG COMPOUND:593-53-3 "CAS Registry Number" is_a: CHEBI:24067 is_a: CHEBI:37143 is_a: CHEBI:39281 is_a: CHEBI:64708 is_a: CHEBI:25253 [Term] id: CHEBI:38825 name: tetrafluoromethane def: "A fluoromethane that has formula CF4." [] synonym: "tetrafluorocarbon" RELATED [ChemIDplus:] synonym: "Tetrafluorkohlenstoff" RELATED [ChEBI:] synonym: "Tetrafluormethan" RELATED [ChEBI:] synonym: "Halon 14" RELATED [NIST Chemistry WebBook:] synonym: "perfluoromethane" RELATED [NIST Chemistry WebBook:] synonym: "carbon tetrafluoride" RELATED [ChemIDplus:] synonym: "CF4" RELATED [IUPAC:] synonym: "tetrafluoridocarbon" RELATED [IUPAC:] synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Freon 14" RELATED [NIST Chemistry WebBook:] synonym: "CF4" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CF4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=TXEYQDLBPFQVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-73-0 "CAS Registry Number" xref: Gmelin:2016 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-73-0 "CAS Registry Number" xref: Beilstein:1697288 "Beilstein Registry Number" is_a: CHEBI:38824 is_a: CHEBI:39281 is_a: CHEBI:64708 [Term] id: CHEBI:50127 name: trifluoromethyl group synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CF3" RELATED [IUPAC:] synonym: "CF3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:41550 relationship: is_substituent_group_from CHEBI:38825 is_a: CHEBI:50491 [Term] id: CHEBI:41550 name: fluoroform alt_id: CHEBI:24073 alt_id: CHEBI:41543 def: "A fluoromethane that has formula CHF3." [] synonym: "Freon 23" RELATED [ChemIDplus:] synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "CHF3" RELATED [IUPAC:] synonym: "carbon trifluoride" RELATED [UM-BBD:] synonym: "Freon F-23" RELATED [NIST Chemistry WebBook:] synonym: "TRIFLUOROMETHANE" RELATED [PDBeChem:] synonym: "CHF3" RELATED FORMULA [ChEBI:] synonym: "[H]C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHF3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-46-7 "CAS Registry Number" xref: Gmelin:1543 "Gmelin Registry Number" xref: UM-BBD:c0802 "UM-BBD compID" xref: Beilstein:1731035 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-46-7 "CAS Registry Number" xref: PDBeChem:CFT "PDBeChem" is_a: CHEBI:64708 is_a: CHEBI:39281 [Term] id: CHEBI:36810 name: (trifluoromethyl)benzene def: "A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group." [] synonym: "alpha,alpha,alpha-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzotrifluoride" RELATED [ChemIDplus:] synonym: "trifluoromethylbenzene" RELATED [ChemIDplus:] synonym: "PhCF3" RELATED [ChEBI:] synonym: "C6H5CF3" RELATED [ChEBI:] synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylfluoroform" RELATED [NIST Chemistry WebBook:] synonym: "omega-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "CF3Ph" RELATED [ChEBI:] synonym: "C7H5F3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GETTZEONDQJALK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1906908 "Reaxys Registry Number" xref: CiteXplore:11671431 "PubMed citation" xref: ChemIDplus:1906908 "Beilstein Registry Number" xref: ChEMBL:116594 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:98-08-8 "CAS Registry Number" xref: ChemIDplus:98-08-8 "CAS Registry Number" xref: Gmelin:3670 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:41550 is_a: CHEBI:46695 relationship: has_role CHEBI:46787 [Term] id: CHEBI:5118 name: fluoxetine def: "A benzenoid aromatic compound that has formula C17H18F3NO." [] synonym: "(+-)-N-methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine" RELATED [ChemIDplus:] synonym: "fluoxetine" RELATED INN [KEGG DRUG:] synonym: "Prozac" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" RELATED [ChemIDplus:] synonym: "fluoxetine" RELATED INN [ChEBI:] synonym: "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoxetina" RELATED INN [ChemIDplus:] synonym: "fluoxetinum" RELATED INN [ChemIDplus:] synonym: "C17H18F3NO" RELATED FORMULA [KEGG DRUG:] synonym: "CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00472 "DrugBank" xref: Patent:DE2500110 "Patent" xref: Wikipedia:Fluoxetine "Wikipedia" xref: KEGG DRUG:D00326 "KEGG DRUG" xref: KEGG DRUG:54910-89-3 "CAS Registry Number" xref: ChemIDplus:54910-89-3 "CAS Registry Number" xref: Beilstein:39914106 "Beilstein Registry Number" xref: Patent:US4314081 "Patent" xref: ChEMBL:102223 "ChEMBL COMPOUND" relationship: has_role CHEBI:35469 is_a: CHEBI:33836 relationship: has_functional_parent CHEBI:36810 [Term] id: CHEBI:5138 name: fluvoxamine def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C15H21F3N2O2." [] synonym: "Fluvoxamine" EXACT [KEGG COMPOUND:] synonym: "fluvoxamine" RELATED INN [ChemIDplus:] synonym: "fluvoxamine" RELATED INN [WHO MedNet:] synonym: "fluvoxaminum" RELATED INN [WHO MedNet:] synonym: "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "fluvoxamina" RELATED INN [WHO MedNet:] synonym: "C15H21F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCCC\\C(c1ccc(cc1)C(F)(F)F)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N" RELATED InChIKey [ChEBI:] xref: Patent:NL7503310 "Patent" xref: ChEMBL:154722 "ChEMBL COMPOUND" xref: Patent:US4085225 "Patent" xref: DrugBank:DB00176 "DrugBank" xref: KEGG COMPOUND:C07571 "KEGG COMPOUND" xref: Wikipedia:Fluvoxamine "Wikipedia" xref: KEGG COMPOUND:54739-18-3 "CAS Registry Number" xref: ChemIDplus:54739-18-3 "CAS Registry Number" xref: Beilstein:5583954 "Beilstein Registry Number" relationship: has_role CHEBI:35469 relationship: has_functional_parent CHEBI:36810 is_a: CHEBI:36815 relationship: has_role CHEBI:50949 [Term] id: CHEBI:47855 name: difluoromethane def: "A fluoromethane that has formula CH2F2." [] synonym: "methylene difluoride" RELATED [ChemIDplus:] synonym: "difluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CF2H2" RELATED [ChEBI:] synonym: "Freon 32" RELATED [ChemIDplus:] synonym: "methylene fluoride" RELATED [NIST Chemistry WebBook:] synonym: "CH2F2" RELATED [NIST Chemistry WebBook:] synonym: "Difluormethan" RELATED [ChEBI:] synonym: "CH2F2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2F2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRIWBAIICGTTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:259463 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-10-5 "CAS Registry Number" xref: Beilstein:1730795 "Beilstein Registry Number" xref: ChemIDplus:75-10-5 "CAS Registry Number" xref: ChEMBL:290678 "ChEMBL COMPOUND" is_a: CHEBI:39281 is_a: CHEBI:64708 [Term] id: CHEBI:52087 name: difluoromethyl group def: "A group derived from difluoromethane by removal of a hydrogen atom." [] synonym: "-CHF2" RELATED [SUBMITTER:] synonym: "CHF2-" RELATED [SUBMITTER:] synonym: "CHF2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47855 is_a: CHEBI:50491 [Term] id: CHEBI:39284 name: iodomethanes is_a: CHEBI:39279 is_a: CHEBI:37757 [Term] id: CHEBI:37758 name: iodoform alt_id: CHEBI:29364 alt_id: CHEBI:31706 def: "An iodomethane that has formula CHI3." [] synonym: "carbon triiodide" RELATED [ChemIDplus:] synonym: "triiodomethane" RELATED [NIST Chemistry WebBook:] synonym: "Jodoform" RELATED [NIST Chemistry WebBook:] synonym: "iodoform" EXACT IUPAC_NAME [IUPAC:] synonym: "CHI3" RELATED [IUPAC:] synonym: "CHI3" RELATED FORMULA [ChEBI:] synonym: "[H]C(I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHI3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJPEAGHQZHRQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-47-8 "CAS Registry Number" xref: ChEMBL:975000 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:75-47-8 "CAS Registry Number" xref: KEGG DRUG:D01910 "KEGG DRUG" is_a: CHEBI:39284 is_a: CHEBI:64708 [Term] id: CHEBI:39282 name: iodomethane def: "A member of the iodomethanes that has formula CH3I." [] synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl iodide" RELATED [ChemIDplus:] synonym: "Methyliodid" RELATED [ChEBI:] synonym: "monoiodomethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3I" RELATED [IUPAC:] synonym: "Methyljodid" RELATED [NIST Chemistry WebBook:] synonym: "Iodmethan" RELATED [ChEBI:] synonym: "iodomethane" EXACT [UniProt:] synonym: "Monoiodmethan" RELATED [ChEBI:] synonym: "Jod-methan" RELATED [NIST Chemistry WebBook:] synonym: "MeI" RELATED [IUPAC:] synonym: "CH3I" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([H])I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3I/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INQOMBQAUSQDDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:969135 "Beilstein Registry Number" xref: ChEMBL:291496 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:74-88-4 "CAS Registry Number" xref: ChemIDplus:74-88-4 "CAS Registry Number" xref: Gmelin:1233 "Gmelin Registry Number" is_a: CHEBI:25253 is_a: CHEBI:39284 relationship: has_role CHEBI:39277 is_a: CHEBI:64708 [Term] id: CHEBI:34591 name: bromodichloromethane def: "A halomethane that has formula CHBrCl2." [] synonym: "dichloromonobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "dichlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "monobromodichloromethane" RELATED [ChemIDplus:] synonym: "Bromodichloromethane" EXACT [KEGG COMPOUND:] synonym: "CHBrCl2" RELATED [IUPAC:] synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "CHBrCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHBrCl2/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14708 "KEGG COMPOUND" xref: ChEMBL:363138 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:75-27-4 "CAS Registry Number" xref: ChemIDplus:75-27-4 "CAS Registry Number" xref: ChemIDplus:1697005 "Beilstein Registry Number" xref: Gmelin:25941 "Gmelin Registry Number" xref: KEGG COMPOUND:75-27-4 "CAS Registry Number" is_a: CHEBI:39279 is_a: CHEBI:64708 [Term] id: CHEBI:48236 name: trichlorofluoromethane def: "A halomethane that has formula CCl3F." [] synonym: "trichlorofluorocarbon" RELATED [ChemIDplus:] synonym: "trichlorofluoromethane" EXACT [ChemIDplus:] synonym: "monofluorotrichloromethane" RELATED [NIST Chemistry WebBook:] synonym: "Freon 11" RELATED [ChemIDplus:] synonym: "trichloromonofluoromethane" RELATED [ChemIDplus:] synonym: "trichloro(fluoro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Eskimon 11" RELATED [ChemIDplus:] synonym: "fluorotrichloromethane" RELATED [NIST Chemistry WebBook:] synonym: "fluorochloroform" RELATED [ChemIDplus:] synonym: "CCl3F" RELATED FORMULA [ChEBI:] synonym: "FC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl3F/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=CYRMSUTZVYGINF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-69-4 "CAS Registry Number" xref: ChEMBL:362644 "ChEMBL COMPOUND" xref: ChemIDplus:75-69-4 "CAS Registry Number" xref: ChemIDplus:1732469 "Beilstein Registry Number" is_a: CHEBI:39279 is_a: CHEBI:64708 [Term] id: CHEBI:25253 name: methyl halides def: "A haloalkane that is methane in which one of the hydrogens is substituted by a halide atom." [] xref: CiteXplore:19378995 "PubMed citation" relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:24469 [Term] id: CHEBI:22323 name: alkyl group def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] synonym: "groupe alkyle" RELATED [IUPAC:] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "grupo alquilo" RELATED [IUPAC:] synonym: "grupos alquilo" RELATED [IUPAC:] is_a: CHEBI:33248 relationship: is_substituent_group_from CHEBI:18310 [Term] id: CHEBI:41264 name: butyl group alt_id: CHEBI:22963 alt_id: CHEBI:41260 synonym: "butan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "n-butyl" RELATED [ChEBI:] synonym: "Bu" RELATED [IUPAC:] synonym: "butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-[CH2]3-CH3" RELATED [ChEBI:] synonym: "CH3-[CH2]3-" RELATED [IUPAC:] synonym: "BUTYL GROUP" EXACT [PDBeChem:] synonym: "C4H9" RELATED FORMULA [ChEBI:] xref: PDBeChem:BUT "PDBeChem" is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:37808 [Term] id: CHEBI:23081 name: ceryl group synonym: "hexacosan-1-yl" RELATED [ChEBI:] synonym: "CH3-[CH2]25-" RELATED [IUPAC:] synonym: "ceryl" RELATED [ChEBI:] synonym: "hexacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H53" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32940 [Term] id: CHEBI:23580 name: decyl group synonym: "CH3-[CH2]9-" RELATED [IUPAC:] synonym: "decan-1-yl" RELATED [ChEBI:] synonym: "decyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "C10H21" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:41808 [Term] id: CHEBI:23870 name: dodecyl group synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecan-1-yl" RELATED [ChEBI:] synonym: "Dod" RELATED [CBN:] synonym: "lauryl" RELATED [ChEBI:] synonym: "CH3-[CH2]11-" RELATED [IUPAC:] synonym: "C12H25" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:28817 [Term] id: CHEBI:24526 name: heptyl group synonym: "Hp" RELATED [CBN:] synonym: "heptyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]6-" RELATED [IUPAC:] synonym: "heptan-1-yl" RELATED [ChEBI:] synonym: "C7H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:43098 [Term] id: CHEBI:24593 name: hexyl group synonym: "Hx" RELATED [CBN:] synonym: "n-hexyl group" RELATED [ChEBI:] synonym: "CH3-[CH2]5-" RELATED [IUPAC:] synonym: "hexyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hexan-1-yl" RELATED [ChEBI:] synonym: "C6H13" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:29021 [Term] id: CHEBI:25453 name: myricyl group synonym: "myricyl" RELATED [ChEBI:] synonym: "triacontyl" EXACT IUPAC_NAME [IUPAC:] synonym: "melissyl" RELATED [ChEBI:] synonym: "CH3-[CH2]29-" RELATED [IUPAC:] synonym: "C30H61" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:31006 [Term] id: CHEBI:25457 name: myristyl group synonym: "CH3-[CH2]13-" RELATED [IUPAC:] synonym: "tetradecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "myristyl" RELATED [ChEBI:] synonym: "C14H29" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:41253 [Term] id: CHEBI:25589 name: nonyl group synonym: "nonan-1-yl" RELATED [ChEBI:] synonym: "nonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Nn" RELATED [CBN:] synonym: "CH3-[CH2]8-" RELATED [IUPAC:] synonym: "C9H19" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32892 [Term] id: CHEBI:25657 name: octyl group synonym: "octan-1-yl" RELATED [ChEBI:] synonym: "Oc" RELATED [CBN:] synonym: "CH3-[CH2]7-" RELATED [IUPAC:] synonym: "octyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:17590 [Term] id: CHEBI:25842 name: palmityl group synonym: "CH3-[CH2]15-" RELATED [ChEBI:] synonym: "cetyl group" RELATED [ChEBI:] synonym: "hexadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:45296 [Term] id: CHEBI:25902 name: pentyl group synonym: "pentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pentan-1-yl" RELATED [ChEBI:] synonym: "Pe" RELATED [CBN:] synonym: "CH3-[CH2]4-" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:37830 [Term] id: CHEBI:26308 name: propyl group synonym: "CH3-[CH2]2-" RELATED [IUPAC:] synonym: "propan-1-yl" RELATED [ChEBI:] synonym: "n-propyl" RELATED [ChEBI:] synonym: "-[CH2]2-CH3" RELATED [ChEBI:] synonym: "Pr" RELATED [CBN:] synonym: "propyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32879 [Term] id: CHEBI:26755 name: stearyl group synonym: "octadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]17-" RELATED [IUPAC:] synonym: "octadecan-1-yl" RELATED [ChEBI:] synonym: "C18H37" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32926 [Term] id: CHEBI:30353 name: isopropyl group synonym: "iPr" RELATED [CBN:] synonym: "-CH(CH3)2" RELATED [ChEBI:] synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylethyl" RELATED [IUPAC:] synonym: "valine side-chain" RELATED [ChEBI:] synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2CH-" RELATED [IUPAC:] synonym: "C3H7" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32879 is_a: CHEBI:22323 is_a: CHEBI:50325 [Term] id: CHEBI:37807 name: ethyl group alt_id: CHEBI:42374 alt_id: CHEBI:23992 alt_id: CHEBI:23993 synonym: "ETHYL GROUP" EXACT [PDBeChem:] synonym: "ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-C2H5" RELATED [ChEBI:] synonym: "-Et" RELATED [IUPAC:] synonym: "CH3-CH2-" RELATED [IUPAC:] synonym: "-CH2-CH3" RELATED [IUPAC:] synonym: "C2H5" RELATED FORMULA [ChEBI:] xref: PDBeChem:ETH "PDBeChem" relationship: is_substituent_group_from CHEBI:42266 is_a: CHEBI:22323 [Term] id: CHEBI:30356 name: isobutyl group synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine side-chain" RELATED [ChEBI:] synonym: "iBu" RELATED [CBN:] synonym: "(CH3)2CH-CH2-" RELATED [IUPAC:] synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-CH(CH3)2" RELATED [ChEBI:] synonym: "C4H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30363 is_a: CHEBI:22323 is_a: CHEBI:50325 [Term] id: CHEBI:32880 name: pentan-2-yl group synonym: "CH3-CH2-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "pentan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylbutyl" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37830 is_a: CHEBI:22323 [Term] id: CHEBI:30359 name: isopentyl group synonym: "-[CH2]2-CH(CH3)2" RELATED [ChEBI:] synonym: "iPe" RELATED [CBN:] synonym: "(CH3)2CH-[CH2]2-" RELATED [IUPAC:] synonym: "isopentyl" RELATED [IUPAC:] synonym: "3-methylbutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30362 is_a: CHEBI:22323 [Term] id: CHEBI:32882 name: 3-methylbutan-2-yl group synonym: "3-methylbutan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dimethylpropyl" RELATED [IUPAC:] synonym: "(CH3)2CH(CH3)-" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30362 is_a: CHEBI:22323 [Term] id: CHEBI:30360 name: tert-pentyl group synonym: "-C(CH3)2-CH2-CH3" RELATED [ChEBI:] synonym: "tert-pentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tPe" RELATED [CBN:] synonym: "t-pentyl" RELATED [ChEBI:] synonym: "1,1-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-C(CH3)2-" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:30362 [Term] id: CHEBI:30357 name: neopentyl group synonym: "2,2-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)3C-CH2-" RELATED [IUPAC:] synonym: "neopentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-C(CH3)3" RELATED [ChEBI:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30358 is_a: CHEBI:22323 [Term] id: CHEBI:32900 name: undecyl group synonym: "undecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Und" RELATED [CBN:] synonym: "CH3-[CH2]10-" RELATED [IUPAC:] synonym: "undecan-1-yl" RELATED [ChEBI:] synonym: "C11H23" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46342 is_a: CHEBI:22323 [Term] id: CHEBI:32908 name: tridecyl group synonym: "CH3-[CH2]12-" RELATED [IUPAC:] synonym: "tridecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H27" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35998 is_a: CHEBI:22323 [Term] id: CHEBI:32909 name: pentadecyl group synonym: "pentadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]14-" RELATED [IUPAC:] synonym: "C15H31" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28897 is_a: CHEBI:22323 [Term] id: CHEBI:32928 name: nonadecyl group synonym: "nonadecan-1-yl" RELATED [ChEBI:] synonym: "CH3-[CH2]18-" RELATED [IUPAC:] synonym: "nonadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H39" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32927 [Term] id: CHEBI:32930 name: arachidyl group synonym: "icosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosyl" RELATED [ChEBI:] synonym: "icosan-1-yl" RELATED [ChEBI:] synonym: "eicosanyl" RELATED [ChEBI:] synonym: "CH3-[CH2]19-" RELATED [IUPAC:] synonym: "arachidyl" RELATED [ChEBI:] synonym: "C20H41" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:43619 is_a: CHEBI:22323 [Term] id: CHEBI:32932 name: henicosyl group synonym: "henicosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]20-" RELATED [IUPAC:] synonym: "henicosan-1-yl" RELATED [ChEBI:] synonym: "heneicosyl" RELATED [ChEBI:] synonym: "C21H43" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32931 is_a: CHEBI:22323 [Term] id: CHEBI:32933 name: behenyl group synonym: "behenyl" RELATED [ChEBI:] synonym: "docosan-1-yl" RELATED [IUPAC:] synonym: "CH3-[CH2]21-" RELATED [IUPAC:] synonym: "docosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H45" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:46050 [Term] id: CHEBI:32935 name: tricosyl group synonym: "tricosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]22-" RELATED [IUPAC:] synonym: "tricosan-1-yl" RELATED [ChEBI:] synonym: "C23H47" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32934 [Term] id: CHEBI:32937 name: lignoceryl group synonym: "tetracosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracosan-1-yl" RELATED [ChEBI:] synonym: "lignoceryl" RELATED [ChEBI:] synonym: "CH3-[CH2]23-" RELATED [IUPAC:] synonym: "C24H49" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32936 is_a: CHEBI:22323 [Term] id: CHEBI:32939 name: pentacosyl group synonym: "CH3-[CH2]24-" RELATED [IUPAC:] synonym: "pentacosan-1-yl" RELATED [ChEBI:] synonym: "pentacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H51" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32938 is_a: CHEBI:22323 [Term] id: CHEBI:32942 name: heptacosyl group synonym: "CH3-[CH2]26-" RELATED [IUPAC:] synonym: "heptacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacosan-1-yl" RELATED [ChEBI:] synonym: "C27H55" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32941 is_a: CHEBI:22323 [Term] id: CHEBI:32944 name: montanyl group synonym: "CH3-[CH2]27-" RELATED [IUPAC:] synonym: "octacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "montanyl" RELATED [ChEBI:] synonym: "octacosan-1-yl" RELATED [ChEBI:] synonym: "C28H57" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32943 is_a: CHEBI:22323 [Term] id: CHEBI:32945 name: nonacosyl group synonym: "CH3-[CH2]28-" RELATED [IUPAC:] synonym: "nonacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nonacosan-1-yl" RELATED [ChEBI:] synonym: "C29H59" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:7613 is_a: CHEBI:22323 [Term] id: CHEBI:45557 name: sec-butyl group alt_id: CHEBI:45554 alt_id: CHEBI:30352 synonym: "but-2-yl" RELATED [ChEBI:] synonym: "isoleucine side-chain" RELATED [ChEBI:] synonym: "SEC-BUTYL GROUP" EXACT [PDBeChem:] synonym: "CH3-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "sec-butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "butan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH(CH3)-CH2-CH3" RELATED [ChEBI:] synonym: "butan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "s-butyl" RELATED [ChEBI:] synonym: "C4H9" RELATED FORMULA [ChEBI:] xref: PDBeChem:SBU "PDBeChem" is_a: CHEBI:50325 is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:37808 [Term] id: CHEBI:30355 name: tert-butyl group synonym: "tBu" RELATED [CBN:] synonym: "t-butyl" RELATED [ChEBI:] synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-C(CH3)3" RELATED [ChEBI:] synonym: "(CH3)3C-" RELATED [IUPAC:] synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CMe3" RELATED [ChEBI:] synonym: "C4H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30363 is_a: CHEBI:22323 [Term] id: CHEBI:32881 name: pentan-3-yl group synonym: "pentan-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3-CH2)2CH-" RELATED [IUPAC:] synonym: "1-ethylpropyl" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37830 is_a: CHEBI:22323 [Term] id: CHEBI:42266 name: ethane alt_id: CHEBI:42260 alt_id: CHEBI:23975 def: "An alkane that has formula C2H6." [] synonym: "ETHANE" EXACT [PDBeChem:] synonym: "C2H6" RELATED [ChEBI:] synonym: "dimethyl" RELATED [NIST Chemistry WebBook:] synonym: "bimethyl" RELATED [NIST Chemistry WebBook:] synonym: "Aethan" RELATED [ChEBI:] synonym: "methylmethane" RELATED [NIST Chemistry WebBook:] synonym: "Ethan" RELATED [ChEBI:] synonym: "CH3-CH3" RELATED [IUPAC:] synonym: "ethyl hydride" RELATED [NIST Chemistry WebBook:] synonym: "ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6" RELATED FORMULA [ChEBI:] synonym: "CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6/c1-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322053 "ChEMBL COMPOUND" xref: PDBeChem:EHN "PDBeChem" xref: ChemIDplus:74-84-0 "CAS Registry Number" xref: Gmelin:212 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-84-0 "CAS Registry Number" xref: Beilstein:1730716 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:29362 name: ethylene group synonym: "ethylene" EXACT IUPAC_NAME [IUPAC:] synonym: "ethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-CH2-" RELATED [IUPAC:] synonym: "ethano" RELATED [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:42266 is_a: CHEBI:33471 [Term] id: CHEBI:29853 name: ethylidene group synonym: "ethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=CHCH3" RELATED [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 relationship: is_substituent_group_from CHEBI:42266 [Term] id: CHEBI:32879 name: propane def: "An alkane that has formula C3H8." [] synonym: "propane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-CH3" RELATED [IUPAC:] synonym: "Propan" RELATED [ChEBI:] synonym: "C3H8" RELATED FORMULA [ChEBI:] synonym: "CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25044 "Gmelin Registry Number" xref: ChemIDplus:74-98-6 "CAS Registry Number" xref: NIST Chemistry WebBook:74-98-6 "CAS Registry Number" xref: ChEMBL:322072 "ChEMBL COMPOUND" xref: Beilstein:1730718 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:45887 name: trimethylene group alt_id: CHEBI:30962 alt_id: CHEBI:45884 synonym: "propano" RELATED [IUPAC:] synonym: "TRIMETHYLENE GROUP" EXACT [PDBeChem:] synonym: "-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "propane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6" RELATED FORMULA [ChEBI:] xref: PDBeChem:TME "PDBeChem" is_a: CHEBI:33471 relationship: is_substituent_group_from CHEBI:32879 [Term] id: CHEBI:31980 name: octafluoropropane def: "A fluorocarbon that has formula C3F8." [] synonym: "Freon 218" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,2,2,3,3,3-octafluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "Perflutren" RELATED [ChemIDplus:] synonym: "Oktafluorpropan" RELATED [ChEBI:] synonym: "Octafluorpropan" RELATED [ChEBI:] synonym: "FC 218" RELATED [ChemIDplus:] synonym: "octafluoropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "Definity" RELATED [ChemIDplus:] synonym: "perfluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "C3F8" RELATED FORMULA [KEGG DRUG:] synonym: "FC(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:76-19-7 "CAS Registry Number" xref: ChemIDplus:76-19-7 "CAS Registry Number" xref: KEGG DRUG:D01738 "KEGG DRUG" xref: Gmelin:83079 "Gmelin Registry Number" xref: Beilstein:1704032 "Beilstein Registry Number" xref: ChEMBL:598105 "ChEMBL COMPOUND" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:32879 [Term] id: CHEBI:43098 name: heptane alt_id: CHEBI:32891 alt_id: CHEBI:43095 def: "An alkane that has formula C7H16." [] synonym: "CH3-[CH2]5-CH3" RELATED [IUPAC:] synonym: "heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heptane" RELATED [NIST Chemistry WebBook:] synonym: "Heptan" RELATED [NIST Chemistry WebBook:] synonym: "C7H16" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322086 "ChEMBL COMPOUND" xref: ChemIDplus:142-82-5 "CAS Registry Number" xref: Beilstein:1730763 "Beilstein Registry Number" xref: NIST Chemistry WebBook:142-82-5 "CAS Registry Number" xref: Gmelin:49760 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:38847 name: perfluoroheptane def: "A fluorocarbon that has formula C7F16." [] synonym: "perfluoro-n-heptane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroheptane" EXACT [ChemIDplus:] synonym: "hexadecafluoroheptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7F16" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" RELATED InChI [ChEBI:] synonym: "InChIKey=LGUZHRODIJCVOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1716335 "Beilstein Registry Number" xref: Gmelin:275957 "Gmelin Registry Number" xref: NIST Chemistry WebBook:335-57-9 "CAS Registry Number" xref: ChemIDplus:335-57-9 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:43098 [Term] id: CHEBI:32892 name: nonane def: "An alkane that has formula C9H20." [] synonym: "CH3-[CH2]7-CH3" RELATED [IUPAC:] synonym: "nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-nonane" RELATED [NIST Chemistry WebBook:] synonym: "Nonan" RELATED [ChEBI:] synonym: "C9H20" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:240576 "Gmelin Registry Number" xref: Beilstein:1696917 "Beilstein Registry Number" xref: NIST Chemistry WebBook:111-84-2 "CAS Registry Number" xref: ChemIDplus:111-84-2 "CAS Registry Number" xref: ChEMBL:322311 "ChEMBL COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:41808 name: decane alt_id: CHEBI:32894 alt_id: CHEBI:41801 def: "A straight-chain alkane with 10 carbon atoms." [] synonym: "CH3-[CH2]8-CH3" RELATED [IUPAC:] synonym: "Dekan" RELATED [ChEBI:] synonym: "n-Dekan" RELATED [ChEBI:] synonym: "decane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-decane" RELATED [NIST Chemistry WebBook:] synonym: "DECANE" EXACT [PDBeChem:] synonym: "C10H22" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322269 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:124-18-5 "CAS Registry Number" xref: Gmelin:67816 "Gmelin Registry Number" xref: ChemIDplus:1696981 "Beilstein Registry Number" xref: ChemIDplus:124-18-5 "CAS Registry Number" xref: PDBeChem:D10 "PDBeChem" is_a: CHEBI:18310 [Term] id: CHEBI:38851 name: perfluorodecane def: "A fluorocarbon that has formula C10F22." [] synonym: "docosafluorodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorodecane" EXACT [ChemIDplus:] synonym: "C10F22" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHQIXJDBIHMLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:307-45-9 "CAS Registry Number" xref: ChemIDplus:1810507 "Beilstein Registry Number" xref: NIST Chemistry WebBook:307-45-9 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:41808 [Term] id: CHEBI:46342 name: undecane alt_id: CHEBI:32899 alt_id: CHEBI:46341 def: "An alkane that has formula C11H24." [] synonym: "undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "hendecane" RELATED [NIST Chemistry WebBook:] synonym: "n-undecane" RELATED [NIST Chemistry WebBook:] synonym: "Undekan" RELATED [ChEBI:] synonym: "CH3-[CH2]9-CH3" RELATED [IUPAC:] synonym: "Hendekan" RELATED [ChEBI:] synonym: "UNDECANE" EXACT [PDBeChem:] synonym: "C11H24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RSJKGSCJYJTIGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322237 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1120-21-4 "CAS Registry Number" xref: ChemIDplus:1697099 "Beilstein Registry Number" xref: Gmelin:142928 "Gmelin Registry Number" xref: ChemIDplus:1120-21-4 "CAS Registry Number" xref: PDBeChem:UND "PDBeChem" is_a: CHEBI:18310 [Term] id: CHEBI:35998 name: tridecane alt_id: CHEBI:35025 alt_id: CHEBI:46104 alt_id: CHEBI:32901 def: "An alkane that has formula C13H28." [] synonym: "Tridecane" EXACT [KEGG COMPOUND:] synonym: "TRIDECANE" EXACT [PDBeChem:] synonym: "Tridekan" RELATED [ChEBI:] synonym: "n-tridecane" RELATED [NIST Chemistry WebBook:] synonym: "tridecane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]11-CH3" RELATED [IUPAC:] synonym: "C13H28" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IIYFAKIEWZDVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322790 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA11000001 "LIPID MAPS instance" xref: KEGG COMPOUND:C13834 "KEGG COMPOUND" xref: PDBeChem:TRD "PDBeChem" xref: Gmelin:1222217 "Gmelin Registry Number" xref: NIST Chemistry WebBook:629-50-5 "CAS Registry Number" xref: Beilstein:1733089 "Beilstein Registry Number" xref: ChemIDplus:629-50-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:41253 name: tetradecane alt_id: CHEBI:41252 alt_id: CHEBI:32907 def: "An alkane that has formula C14H30." [] synonym: "TETRADECANE" EXACT [PDBeChem:] synonym: "CH3-[CH2]12-CH3" RELATED [IUPAC:] synonym: "tetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetradekan" RELATED [ChEBI:] synonym: "n-tetradecane" RELATED [ChemIDplus:] synonym: "C14H30" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGHCVCJVXZWKCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322789 "ChEMBL COMPOUND" xref: PDBeChem:C14 "PDBeChem" xref: NIST Chemistry WebBook:629-59-4 "CAS Registry Number" xref: ChemIDplus:1733859 "Beilstein Registry Number" xref: Gmelin:69263 "Gmelin Registry Number" xref: ChemIDplus:629-59-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:28897 name: pentadecane alt_id: CHEBI:25466 alt_id: CHEBI:7973 alt_id: CHEBI:44175 def: "An alkane that has formula C15H32." [] synonym: "CH3-[CH2]13-CH3" RELATED [IUPAC:] synonym: "Pentadekan" RELATED [ChEBI:] synonym: "Pentadecane" EXACT [KEGG COMPOUND:] synonym: "n-Pentadecane" RELATED [KEGG COMPOUND:] synonym: "PENTADECANE" EXACT [PDBeChem:] synonym: "C15H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCOZIPAWZNQLMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1698194 "Beilstein Registry Number" xref: LIPID MAPS:LMFA11000006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-62-9 "CAS Registry Number" xref: ChemIDplus:629-62-9 "CAS Registry Number" xref: ChEMBL:796907 "ChEMBL COMPOUND" xref: KEGG COMPOUND:629-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C08388 "KEGG COMPOUND" xref: PDBeChem:MYS "PDBeChem" is_a: CHEBI:18310 [Term] id: CHEBI:28817 name: dodecane alt_id: CHEBI:41713 alt_id: CHEBI:25464 alt_id: CHEBI:4675 def: "An alkane that has formula C12H26." [] synonym: "Dodekan" RELATED [ChEBI:] synonym: "dodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]10-CH3" RELATED [IUPAC:] synonym: "DODECANE" EXACT [PDBeChem:] synonym: "Dodecane" EXACT [KEGG COMPOUND:] synonym: "n-Dodecane" RELATED [KEGG COMPOUND:] synonym: "C12H26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-40-3 "CAS Registry Number" xref: NIST Chemistry WebBook:112-40-3 "CAS Registry Number" xref: Gmelin:201408 "Gmelin Registry Number" xref: ChEMBL:143292 "ChEMBL COMPOUND" xref: LIPID MAPS:LMFA11000004 "LIPID MAPS instance" xref: ChemIDplus:1697175 "Beilstein Registry Number" xref: PDBeChem:D12 "PDBeChem" xref: KEGG COMPOUND:C08374 "KEGG COMPOUND" xref: KEGG COMPOUND:112-40-3 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:45296 name: hexadecane alt_id: CHEBI:45292 alt_id: CHEBI:32910 def: "An alkane that has formula C16H34." [] synonym: "HEXADECANE" EXACT [PDBeChem:] synonym: "Zetan" RELATED [ChEBI:] synonym: "hexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-hexadecane" RELATED [ChemIDplus:] synonym: "cetane" RELATED [NIST Chemistry WebBook:] synonym: "Cetan" RELATED [ChEBI:] synonym: "CH3-[CH2]14-CH3" RELATED [IUPAC:] synonym: "n-cetane" RELATED [NIST Chemistry WebBook:] synonym: "Hexadekan" RELATED [ChEBI:] synonym: "C16H34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322073 "ChEMBL COMPOUND" xref: PDBeChem:R16 "PDBeChem" xref: ChemIDplus:544-76-3 "CAS Registry Number" xref: Gmelin:103739 "Gmelin Registry Number" xref: Beilstein:1736592 "Beilstein Registry Number" xref: NIST Chemistry WebBook:544-76-3 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:39042 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane def: "A fluorohydrocarbon that has formula C16H21F13." [] synonym: "F6H10 Hydrocarbon" RELATED [ChemIDplus:] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H10" RELATED [ChEBI:] synonym: "C16H21F13" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FEBCMJRMESQQMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:147492-59-9 "CAS Registry Number" xref: Beilstein:7543605 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:45296 relationship: has_role CHEBI:38828 is_a: CHEBI:46695 [Term] id: CHEBI:32926 name: octadecane def: "An alkane that has formula C18H38." [] synonym: "CH3-[CH2]16-CH3" RELATED [IUPAC:] synonym: "Oktadekan" RELATED [ChEBI:] synonym: "octadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-octadecane" RELATED [NIST Chemistry WebBook:] synonym: "C18H38" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZJRJXONCZWCBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:593-45-3 "CAS Registry Number" xref: ChemIDplus:593-45-3 "CAS Registry Number" xref: Beilstein:1740138 "Beilstein Registry Number" xref: Gmelin:263389 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32927 name: nonadecane def: "An alkane that has formula C19H40." [] synonym: "Nonadekan" RELATED [ChEBI:] synonym: "nonadecane" EXACT [ChEBI:] synonym: "CH3-[CH2]17-CH3" RELATED [IUPAC:] synonym: "n-nonadecane" RELATED [NIST Chemistry WebBook:] synonym: "C19H40" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQERIDTXQFOHKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:629-92-5 "CAS Registry Number" xref: Beilstein:1742892 "Beilstein Registry Number" xref: NIST Chemistry WebBook:629-92-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:43619 name: icosane alt_id: CHEBI:43618 alt_id: CHEBI:32929 def: "An alkane that has formula C20H42." [] synonym: "EICOSANE" RELATED [PDBeChem:] synonym: "CH3-[CH2]18-CH3" RELATED [IUPAC:] synonym: "icosane" EXACT IUPAC_NAME [IUPAC:] synonym: "eicosane" RELATED [NIST Chemistry WebBook:] synonym: "n-eicosane" RELATED [NIST Chemistry WebBook:] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBFCDTFDPHXCNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LFA "PDBeChem" xref: ChemIDplus:112-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-95-8 "CAS Registry Number" xref: Beilstein:1700722 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:46050 name: docosane alt_id: CHEBI:30271 alt_id: CHEBI:46049 def: "An alkane that has formula C22H46." [] synonym: "CH3-[CH2]20-CH3" RELATED [IUPAC:] synonym: "docosane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-docosane" RELATED [NIST Chemistry WebBook:] synonym: "Dokosan" RELATED [ChEBI:] synonym: "C22H46" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOWGUJZVBDQJKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1702206 "Beilstein Registry Number" xref: ChemIDplus:629-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:629-97-0 "CAS Registry Number" xref: PDBeChem:TWT "PDBeChem" is_a: CHEBI:18310 [Term] id: CHEBI:32936 name: tetracosane def: "An alkane that has formula C24H50." [] synonym: "CH3-[CH2]22-CH3" RELATED [IUPAC:] synonym: "tetracosane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-tetracosane" RELATED [NIST Chemistry WebBook:] synonym: "C24H50" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=POOSGDOYLQNASK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1758462 "Beilstein Registry Number" xref: ChemIDplus:646-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:646-31-1 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32938 name: pentacosane def: "An alkane that has formula C25H52." [] synonym: "pentacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-pentacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]23-CH3" RELATED [ChEBI:] synonym: "C25H52" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKNWIILGEFFOPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1763638 "Beilstein Registry Number" xref: ChemIDplus:629-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:629-99-2 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32934 name: tricosane def: "An alkane that has formula C23H48." [] synonym: "tricosane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]21-CH3" RELATED [IUPAC:] synonym: "n-tricosane" RELATED [NIST Chemistry WebBook:] synonym: "C23H48" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIGVVZUWCLSUEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:638-67-5 "CAS Registry Number" xref: Beilstein:1756000 "Beilstein Registry Number" xref: ChemIDplus:638-67-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32931 name: henicosane def: "An alkane that has formula C21H44." [] synonym: "n-heneicosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]19-CH3" RELATED [IUPAC:] synonym: "heneicosane" RELATED [ChemIDplus:] synonym: "henicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H44" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:629-94-7 "CAS Registry Number" xref: NIST Chemistry WebBook:629-94-7 "CAS Registry Number" xref: Beilstein:1748500 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32940 name: hexacosane def: "An alkane that has formula C26H54." [] synonym: "n-hexacosane" RELATED [NIST Chemistry WebBook:] synonym: "hexacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]24-CH3" RELATED [IUPAC:] synonym: "C26H54" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMSWAIKSFDFLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:630-01-3 "CAS Registry Number" xref: ChemIDplus:630-01-3 "CAS Registry Number" xref: Beilstein:1705609 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32941 name: heptacosane def: "An alkane that has formula C27H56." [] synonym: "heptacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]25-CH3" RELATED [IUPAC:] synonym: "n-heptacosane" RELATED [NIST Chemistry WebBook:] synonym: "C27H56" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQWYEJQWHSSCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1706242 "Beilstein Registry Number" xref: NIST Chemistry WebBook:593-49-7 "CAS Registry Number" xref: ChemIDplus:593-49-7 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32943 name: octacosane def: "An alkane that has formula C28H58." [] synonym: "octacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]26-CH3" RELATED [IUPAC:] synonym: "n-octacosane" RELATED [NIST Chemistry WebBook:] synonym: "C28H58" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYURHZPYMFLWSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:630-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:630-02-4 "CAS Registry Number" xref: Beilstein:1770570 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:7613 name: nonacosane def: "An alkane that has formula C29H60." [] synonym: "nonacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]27-CH3" RELATED [IUPAC:] synonym: "Nonacosane" EXACT [KEGG COMPOUND:] synonym: "n-nonacosane" RELATED [NIST Chemistry WebBook:] synonym: "C29H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGUPRCHHJZPBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:630-03-5 "CAS Registry Number" xref: LIPID MAPS:LMFA11000005 "LIPID MAPS instance" xref: ChEMBL:539356 "ChEMBL COMPOUND" xref: ChemIDplus:630-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C08384 "KEGG COMPOUND" xref: NIST Chemistry WebBook:630-03-5 "CAS Registry Number" xref: Beilstein:1724922 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:7612 name: nonacosan-10-one def: "A dialkyl ketone that has formula C29H58O." [] synonym: "Nonacosan-10-one" EXACT [KEGG COMPOUND:] synonym: "nonacosan-10-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ginnone" RELATED [KEGG COMPOUND:] synonym: "C29H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPVRGRJHOPAZOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:504-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C08386 "KEGG COMPOUND" xref: Beilstein:1799788 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:7613 is_a: CHEBI:18044 [Term] id: CHEBI:31006 name: triacontane def: "An alkane that has formula C30H62." [] synonym: "CH3-[CH2]28-CH3" RELATED [IUPAC:] synonym: "triacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-triacontane" RELATED [NIST Chemistry WebBook:] synonym: "C30H62" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTPJDDICSTXJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1777281 "Beilstein Registry Number" xref: NIST Chemistry WebBook:638-68-6 "CAS Registry Number" xref: ChemIDplus:638-68-6 "CAS Registry Number" xref: ChEMBL:1006259 "ChEMBL COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:5659 name: hentriacontane def: "An alkane that has formula C31H64." [] synonym: "hentriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]29-CH3" RELATED [IUPAC:] synonym: "n-hentriacontane" RELATED [NIST Chemistry WebBook:] synonym: "Hentriacontane" EXACT [KEGG COMPOUND:] synonym: "Hentriacontan" RELATED [ChEBI:] synonym: "C31H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJAMGNYPWYUPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:630-04-6 "CAS Registry Number" xref: ChEMBL:539412 "ChEMBL COMPOUND" xref: Beilstein:1709817 "Beilstein Registry Number" xref: ChemIDplus:630-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C08376 "KEGG COMPOUND" xref: KEGG COMPOUND:630-04-6 "CAS Registry Number" relationship: has_role CHEBI:33231 is_a: CHEBI:18310 [Term] id: CHEBI:5658 name: hentriacontan-16-one def: "A dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group." [] synonym: "dipentadecyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "Hentriacontan-16-one" EXACT [KEGG COMPOUND:] synonym: "hentriacontan-16-one" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitone" RELATED [ChemIDplus:] synonym: "16-Hentriacontanone" RELATED [KEGG COMPOUND:] synonym: "C31H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRFDARCMOHDBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:502-73-8 "CAS Registry Number" xref: CiteXplore:11301859 "PubMed citation" xref: KEGG COMPOUND:502-73-8 "CAS Registry Number" xref: Beilstein:1802885 "Beilstein Registry Number" xref: CiteXplore:20045039 "PubMed citation" xref: Reaxys:1802885 "Reaxys Registry Number" xref: NIST Chemistry WebBook:502-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C08379 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:5659 is_a: CHEBI:18044 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:35623 [Term] id: CHEBI:5660 name: hentriacontane-14,16-dione def: "A diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups." [] synonym: "hentriacontane-14,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Hentriacontane-14,16-dione" EXACT [KEGG COMPOUND:] synonym: "C31H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LZBJUTTUMRSJBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1915766 "Reaxys Registry Number" xref: KEGG COMPOUND:24724-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C08377 "KEGG COMPOUND" xref: Beilstein:1915766 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:5659 is_a: CHEBI:46640 [Term] id: CHEBI:9751 name: tritriacontane def: "An alkane that has formula C33H68." [] synonym: "n-tritriacontane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]31-CH3" RELATED [IUPAC:] synonym: "Tritriacontane" EXACT [KEGG COMPOUND:] synonym: "C33H68" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUJUOAZFECLBOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:630-05-7 "CAS Registry Number" xref: ChemIDplus:630-05-7 "CAS Registry Number" xref: NIST Chemistry WebBook:630-05-7 "CAS Registry Number" xref: Beilstein:1786920 "Beilstein Registry Number" xref: KEGG COMPOUND:C08393 "KEGG COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:9752 name: tritriacontane-16,18-dione def: "A diketone that is tritriacontane with oxo groups at positions 16 and 18." [] synonym: "Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:] synonym: "N-Tritriacontane-16,18-dione" RELATED [KEGG COMPOUND:] synonym: "tritriacontane-16,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H64O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYKYTXUAKJDVPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24514-86-1 "CAS Registry Number" xref: Beilstein:1890841 "Beilstein Registry Number" xref: KEGG COMPOUND:C08394 "KEGG COMPOUND" xref: KEGG COMPOUND:24514-86-1 "CAS Registry Number" xref: Reaxys:1890841 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:9751 is_a: CHEBI:46640 [Term] id: CHEBI:36020 name: dotriacontane def: "An alkane that has formula C32H66." [] synonym: "dotriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]30-CH3" RELATED [IUPAC:] synonym: "n-dotriacontane" RELATED [NIST Chemistry WebBook:] synonym: "bicetyl" RELATED [NIST Chemistry WebBook:] synonym: "C32H66" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMGJGNTMQDRQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1783260 "Beilstein Registry Number" xref: NIST Chemistry WebBook:544-85-4 "CAS Registry Number" xref: ChemIDplus:544-85-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:37808 name: butane alt_id: CHEBI:44430 alt_id: CHEBI:25462 alt_id: CHEBI:22945 def: "An alkane that has formula C4H10." [] synonym: "n-C4H10" RELATED [NIST Chemistry WebBook:] synonym: "n-Butan" RELATED [ChEBI:] synonym: "N-BUTANE" RELATED [PDBeChem:] synonym: "n-butane" RELATED [NIST Chemistry WebBook:] synonym: "butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:322085 "ChEMBL COMPOUND" xref: PDBeChem:NBU "PDBeChem" xref: ChemIDplus:106-97-8 "CAS Registry Number" xref: Beilstein:969129 "Beilstein Registry Number" xref: NIST Chemistry WebBook:106-97-8 "CAS Registry Number" xref: Gmelin:1148 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:30963 name: tetramethylene group synonym: "tetramethylene" RELATED [IUPAC:] synonym: "butano" RELATED [IUPAC:] synonym: "-CH2-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "butane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37808 is_a: CHEBI:33471 [Term] id: CHEBI:30363 name: isobutane def: "An alkane that has formula C4H10." [] synonym: "(CH3)2CH-CH3" RELATED [IUPAC:] synonym: "isobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-28-5 "CAS Registry Number" xref: Beilstein:1730720 "Beilstein Registry Number" xref: Gmelin:1301 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:37830 name: pentane alt_id: CHEBI:43771 alt_id: CHEBI:25888 alt_id: CHEBI:25889 def: "An alkane that has formula C5H12." [] synonym: "PENTANE" EXACT [PDBeChem:] synonym: "pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]3-CH3" RELATED [IUPAC:] synonym: "n-pentane" RELATED [NIST Chemistry WebBook:] synonym: "Pentan" RELATED [NIST Chemistry WebBook:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116900 "ChEMBL COMPOUND" xref: PDBeChem:LNK "PDBeChem" xref: Gmelin:1766 "Gmelin Registry Number" xref: ChemIDplus:109-66-0 "CAS Registry Number" xref: NIST Chemistry WebBook:109-66-0 "CAS Registry Number" xref: Beilstein:969132 "Beilstein Registry Number" relationship: has_role CHEBI:48355 is_a: CHEBI:18310 [Term] id: CHEBI:39428 name: perfluoropentane def: "A fluoroalkane that has formula C5F12." [] synonym: "dodecafluoropentane" EXACT IUPAC_NAME [ChemIDplus:] synonym: "C5F12" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" RELATED InChI [ChEBI:] synonym: "InChIKey=NJCBUSHGCBERSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:678-26-2 "CAS Registry Number" xref: ChEMBL:1340372 "ChEMBL COMPOUND" xref: Beilstein:1712388 "Beilstein Registry Number" is_a: CHEBI:24067 relationship: has_role CHEBI:37338 relationship: has_parent_hydride CHEBI:37830 [Term] id: CHEBI:52774 name: pentane-2,3-dione def: "Pentane substituted at the 2- and 3-positions by oxo groups." [] synonym: "pentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl propionyl" RELATED [ChemIDplus:] synonym: "2,3-Pentanedione" RELATED [ChemIDplus:] synonym: "Acetylpropionyl" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TZMFJUDUGYTVRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1699638 "Beilstein Registry Number" xref: ChEMBL:420958 "ChEMBL COMPOUND" xref: ChemIDplus:600-14-6 "CAS Registry Number" is_a: CHEBI:51869 relationship: has_parent_hydride CHEBI:37830 [Term] id: CHEBI:30362 name: isopentane def: "An alkane that has formula C5H12." [] synonym: "iso-C5H12" RELATED [NIST Chemistry WebBook:] synonym: "isoamylhydride" RELATED [ChemIDplus:] synonym: "iso-pentane" RELATED [NIST Chemistry WebBook:] synonym: "isopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,2-trimethylethane" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC:] synonym: "1,1-dimethylpropane" RELATED [NIST Chemistry WebBook:] synonym: "dimethylethylmethane" RELATED [ChemIDplus:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78-78-4 "CAS Registry Number" xref: Beilstein:1730723 "Beilstein Registry Number" xref: ChEMBL:1260345 "ChEMBL COMPOUND" xref: Gmelin:49318 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-78-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:30358 name: neopentane def: "An alkane that has formula C5H12." [] synonym: "2,2-dimethylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "neopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)4C" RELATED [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:463-82-1 "CAS Registry Number" xref: Beilstein:1730722 "Beilstein Registry Number" xref: ChemIDplus:463-82-1 "CAS Registry Number" xref: Gmelin:1850 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:17590 name: octane alt_id: CHEBI:44621 alt_id: CHEBI:14680 alt_id: CHEBI:7723 alt_id: CHEBI:25465 alt_id: CHEBI:25645 def: "An alkane that has formula C8H18." [] synonym: "octane" EXACT IUPAC_NAME [IUPAC:] synonym: "Oktan" RELATED [NIST Chemistry WebBook:] synonym: "n-Oktan" RELATED [ChEBI:] synonym: "CH3-[CH2]6-CH3" RELATED [IUPAC:] synonym: "N-OCTANE" RELATED [PDBeChem:] synonym: "Octane" EXACT [KEGG COMPOUND:] synonym: "n-Octane" RELATED [KEGG COMPOUND:] synonym: "C8H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-65-9 "CAS Registry Number" xref: NIST Chemistry WebBook:111-65-9 "CAS Registry Number" xref: Beilstein:1696875 "Beilstein Registry Number" xref: ChEMBL:322293 "ChEMBL COMPOUND" xref: Gmelin:82412 "Gmelin Registry Number" xref: LIPID MAPS:LMFA11000002 "LIPID MAPS instance" xref: PDBeChem:OCT "PDBeChem" xref: KEGG COMPOUND:111-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01387 "KEGG COMPOUND" xref: UM-BBD:c0044 "UM-BBD compID" is_a: CHEBI:18310 relationship: has_role CHEBI:35703 [Term] id: CHEBI:38872 name: 1,8-dichloro-perfluorooctane def: "An organofluorine compound that has formula C8Cl2F16." [] synonym: "1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "PFDCO" RELATED [ChEBI:] synonym: "C8Cl2F16" RELATED FORMULA [ChEBI:] synonym: "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=GFQXWORJCNTDPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2483941 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:17590 is_a: CHEBI:36683 relationship: has_role CHEBI:38849 [Term] id: CHEBI:38826 name: perfluorooctane def: "A fluorocarbon that has formula C8F18." [] synonym: "n-perfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "Perfluoroctan" RELATED [ChEBI:] synonym: "octadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorooctane" EXACT [ChemIDplus:] synonym: "C8F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=YVBBRRALBYAZBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1717142 "Beilstein Registry Number" xref: Gmelin:614859 "Gmelin Registry Number" xref: NIST Chemistry WebBook:307-34-6 "CAS Registry Number" xref: ChemIDplus:307-34-6 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:38803 name: perflubron def: "A fluoroalkane that has formula C8BrF17." [] synonym: "perfluoro-octylbromide" RELATED [Patent:] synonym: "bromure de n-perfluorooctyle" RELATED [Patent:] synonym: "1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "PFOB" RELATED [ChEBI:] synonym: "LiquiVent" RELATED [ChemIDplus:] synonym: "1-bromoperfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "perfluorooctyl bromide" RELATED [ChemIDplus:] synonym: "CF3-(CF2)6-CF2-Br" RELATED [Patent:] synonym: "1-bromoheptadecafluorooctane" RELATED [ChemIDplus:] synonym: "Imagent GI" RELATED [ChemIDplus:] synonym: "C8BrF17" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWXOGTJWMJHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5928663 "Patent" xref: Patent:CA2156922 "Patent" xref: Patent:US3975512 "Patent" xref: ChemIDplus:423-55-2 "CAS Registry Number" xref: ChEMBL:774817 "ChEMBL COMPOUND" xref: Beilstein:2016022 "Beilstein Registry Number" xref: Patent:EP0549387 "Patent" xref: Patent:WO9103267 "Patent" xref: Patent:WO2007105978 "Patent" xref: NIST Chemistry WebBook:423-55-2 "CAS Registry Number" xref: Patent:WO2007139827 "Patent" xref: Patent:WO2006059063 "Patent" xref: Patent:WO0234297 "Patent" xref: Gmelin:613053 "Gmelin Registry Number" xref: Patent:RU2162692 "Patent" xref: Patent:GB1381879 "Patent" relationship: has_role CHEBI:37338 is_a: CHEBI:24067 relationship: has_parent_hydride CHEBI:17590 relationship: has_role CHEBI:38849 [Term] id: CHEBI:23705 name: 1,2:7,8-diepoxyoctane def: "An epoxide that has formula C8H14O2." [] synonym: "1,2,7,8-Diepoxyoctane" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-7,8-epoxyoctane" RELATED [ChemIDplus:] synonym: "1,7-Octadiene diepoxide" RELATED [ChemIDplus:] synonym: "2,2'-butane-1,4-diyldioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(1,4-Butanediyl)bisoxirane" RELATED [ChemIDplus:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "C(CCC1CO1)CC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFKLPJRVSHJZPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2426-07-5 "CAS Registry Number" xref: ChemIDplus:2426-07-5 "CAS Registry Number" xref: Beilstein:104873 "Beilstein Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:29021 name: hexane alt_id: CHEBI:43148 alt_id: CHEBI:24566 alt_id: CHEBI:24568 alt_id: CHEBI:10606 def: "An unbranched alkane containing six carbon atoms." [] synonym: "CH3-[CH2]4-CH3" RELATED [IUPAC:] synonym: "hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexan" RELATED [ChEBI:] synonym: "HEXANE" EXACT [PDBeChem:] synonym: "Hexane" EXACT [KEGG COMPOUND:] synonym: "n-Hexane" RELATED [KEGG COMPOUND:] synonym: "C6H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA11000007 "LIPID MAPS instance" xref: CiteXplore:11684179 "PubMed citation" xref: Gmelin:1985 "Gmelin Registry Number" xref: Beilstein:1730733 "Beilstein Registry Number" xref: ChEMBL:116601 "ChEMBL COMPOUND" xref: ChemIDplus:110-54-3 "CAS Registry Number" xref: NIST Chemistry WebBook:110-54-3 "CAS Registry Number" xref: PDBeChem:HEX "PDBeChem" xref: KEGG COMPOUND:C11271 "KEGG COMPOUND" xref: KEGG COMPOUND:110-54-3 "CAS Registry Number" is_a: CHEBI:18310 relationship: has_role CHEBI:48355 [Term] id: CHEBI:39427 name: perfluorohexane def: "A fluoroalkane that has formula C6F14." [] synonym: "n-perfluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "Perflexane" RELATED [ChemIDplus:] synonym: "tetradecafluorohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "n-tetradecafluorohexane" RELATED [ChemIDplus:] synonym: "Perfluorohexane" EXACT [ChemIDplus:] synonym: "C6F14" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJIJAJXFLBMLCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:355-42-0 "CAS Registry Number" xref: ChemIDplus:355-42-0 "CAS Registry Number" xref: ChEMBL:774558 "ChEMBL COMPOUND" xref: Beilstein:1802113 "Beilstein Registry Number" xref: Gmelin:569173 "Gmelin Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:29021 relationship: has_role CHEBI:37338 is_a: CHEBI:24067 relationship: has_role CHEBI:48355 [Term] id: CHEBI:36756 name: farnesane def: "An alkane that has formula C15H32." [] synonym: "Farnesan" RELATED [NIST Chemistry WebBook:] synonym: "farnesane" EXACT [NIST Chemistry WebBook:] synonym: "2,6,10-trimethyldodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H32" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFHFHLSMISYUAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3891-98-3 "CAS Registry Number" xref: Beilstein:1719672 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103010000 "LIPID MAPS instance" xref: NIST Chemistry WebBook:3891-98-3 "CAS Registry Number" is_a: CHEBI:35189 is_a: CHEBI:18310 [Term] id: CHEBI:36534 name: 2,6,10-trimethyldodeca-2,6,10-triene def: "An alkatriene that has formula C15H26." [] synonym: "2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBSHSBNOVLGHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36756 is_a: CHEBI:33647 [Term] id: CHEBI:42362 name: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene alt_id: CHEBI:42360 alt_id: CHEBI:36533 def: "A 2,6,10-trimethyldodeca-2,6,10-triene that has formula C15H26." [] synonym: "(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE" EXACT [PDBeChem:] synonym: "(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBSHSBNOVLGHF-BUJBXKITSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FAR "PDBeChem" xref: Beilstein:1816343 "Beilstein Registry Number" xref: Beilstein:1748256 "Beilstein Registry Number" is_a: CHEBI:36534 [Term] id: CHEBI:36535 name: 2-trans,6-trans-farnesyl group synonym: "2-trans,6-trans-farnesyl" RELATED [ChEBI:] synonym: "(6E,10E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "FARNESYL" RELATED [PDBeChem:] synonym: "C15H25" RELATED FORMULA [ChEBI:] xref: PDBeChem:FAR "PDBeChem" is_a: CHEBI:24017 relationship: is_substituent_group_from CHEBI:42362 [Term] id: CHEBI:36757 name: farnesane sesquiterpenoid synonym: "farnesane sesquiterpenoids" RELATED [ChEBI:] synonym: "farnesane sesquiterpenoid" EXACT [ChEBI:] relationship: has_parent_hydride CHEBI:36756 is_a: CHEBI:26658 [Term] id: CHEBI:24943 name: juvenile hormone relationship: has_role CHEBI:24621 is_a: CHEBI:36757 [Term] id: CHEBI:24938 name: juvenile hormone I is_a: CHEBI:24943 [Term] id: CHEBI:24939 name: juvenile hormone II is_a: CHEBI:24943 [Term] id: CHEBI:27493 name: juvenile hormone III alt_id: CHEBI:24940 alt_id: CHEBI:6096 is_a: CHEBI:24943 [Term] id: CHEBI:7524 name: nerolidol is_a: CHEBI:36757 [Term] id: CHEBI:59958 name: (3S,6E)-nerolidol def: "The (3S,6E)-isomer of nerolidol." [] synonym: "Nerolidol" RELATED [KEGG COMPOUND:] synonym: "(S-(E))-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol" RELATED [ChemIDplus:] synonym: "(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC[C@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQTLCLSUCSAZDY-ATGUSINASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10482672 "PubMed citation" xref: SUBMITTER:C09704 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103010005 "LIPID MAPS instance" xref: Beilstein:5248349 "Beilstein Registry Number" xref: ChemIDplus:1119-38-6 "CAS Registry Number" is_a: CHEBI:7524 [Term] id: CHEBI:59959 name: (3R,6E)-nerolidol def: "The (3R,6E)-isomer of nerolidol." [] synonym: "(3R)-(6E)-nerolidol" RELATED [SUBMITTER:] synonym: "(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQTLCLSUCSAZDY-GOFCXVBSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4307250 "Beilstein Registry Number" xref: SUBMITTER:12481088 "PubMed citation" is_a: CHEBI:7524 [Term] id: CHEBI:39234 name: hydroprene def: "A farnesane sesquiterpenoid that has formula C17H30O2." [] synonym: "Hydroprene" EXACT [ChemIDplus:] synonym: "ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl (E,E)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(RS)-hydroprene" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(2E,4E)-hydroprene" RELATED [ChemIDplus:] synonym: "Gencor" RELATED [ChemIDplus:] synonym: "(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "ZR 512" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-UEVLXMDPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:151417 "ChEMBL COMPOUND" xref: ChemIDplus:41096-46-2 "CAS Registry Number" xref: Beilstein:2210285 "Beilstein Registry Number" relationship: has_role CHEBI:24942 is_a: CHEBI:36757 [Term] id: CHEBI:32110 name: (S)-hydroprene def: "A hydroprene that has formula C17H30O2." [] synonym: "hydroprene (S)-form" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7S)-hydroprene" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-OJROSNHMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65733-18-8 "CAS Registry Number" xref: KEGG DRUG:D01814 "KEGG DRUG" xref: Beilstein:5255711 "Beilstein Registry Number" is_a: CHEBI:39234 relationship: is_enantiomer_of CHEBI:39235 [Term] id: CHEBI:39235 name: (R)-hydroprene def: "A hydroprene that has formula C17H30O2." [] synonym: "ethyl (2E,4E,7R)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-RCSINJDYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6844752 "Beilstein Registry Number" is_a: CHEBI:39234 relationship: is_enantiomer_of CHEBI:32110 [Term] id: CHEBI:39243 name: kinoprene def: "A farnesane sesquiterpenoid that has formula C18H28O2." [] synonym: "2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "Kinoprene" EXACT [ChemIDplus:] synonym: "(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester" RELATED [ChemIDplus:] synonym: "prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRBKIRIBLNOAM-WHVZTFIZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42588-37-4 "CAS Registry Number" xref: ChemIDplus:2108959 "Beilstein Registry Number" xref: ChEMBL:151447 "ChEMBL COMPOUND" relationship: has_role CHEBI:24942 is_a: CHEBI:36757 [Term] id: CHEBI:39257 name: isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate def: "A farnesane sesquiterpenoid that has formula C19H34O3." [] synonym: "propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36557-27-4 "CAS Registry Number" is_a: CHEBI:36757 [Term] id: CHEBI:34839 name: methoprene def: "An isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate that has formula C19H34O3." [] synonym: "(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [KEGG COMPOUND:] synonym: "isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "ZR 515" RELATED [ChemIDplus:] synonym: "Methoprene" EXACT [KEGG COMPOUND:] synonym: "(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "C19H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-LDRANXPESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:152252 "ChEMBL COMPOUND" xref: KEGG COMPOUND:40596-69-8 "CAS Registry Number" xref: ChemIDplus:40596-69-8 "CAS Registry Number" xref: ChemIDplus:41205-06-5 "CAS Registry Number" xref: Beilstein:1913191 "Beilstein Registry Number" xref: KEGG COMPOUND:C14308 "KEGG COMPOUND" relationship: has_role CHEBI:24942 is_a: CHEBI:39257 [Term] id: CHEBI:39255 name: (S)-methoprene def: "A methoprene that has formula C19H34O3." [] synonym: "propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [IUPAC:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-GYMWBFJFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1315657 "ChEMBL COMPOUND" xref: Beilstein:4906387 "Beilstein Registry Number" is_a: CHEBI:34839 relationship: is_enantiomer_of CHEBI:39256 [Term] id: CHEBI:39256 name: (R)-methoprene def: "A methoprene that has formula C19H34O3." [] synonym: "propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropyl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChEBI:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-UQHDCKCOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4906391 "Beilstein Registry Number" is_a: CHEBI:34839 relationship: is_enantiomer_of CHEBI:39255 [Term] id: CHEBI:24472 name: halohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." [] synonym: "halohydrocarbons" RELATED [ChEBI:] synonym: "halogenated hydrocarbons" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:24632 is_a: CHEBI:36684 [Term] id: CHEBI:22926 name: bromohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom." [] synonym: "bromohydrocarbons" RELATED [ChEBI:] synonym: "brominated hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 is_a: CHEBI:37141 [Term] id: CHEBI:19896 name: 3,5-dibromo-4-hydroxybenzamide is_a: CHEBI:22926 [Term] id: CHEBI:22929 name: bromoalkane synonym: "alkyl bromide" RELATED [ChEBI:] synonym: "alkyl bromides" RELATED [ChEBI:] synonym: "bromoalkanes" RELATED [ChEBI:] is_a: CHEBI:22926 is_a: CHEBI:24469 [Term] id: CHEBI:18859 name: 1,2,3-tribromopropane def: "A bromoalkane that has formula C3H5Br3." [] synonym: "1,2,3-tribromopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol tribromohydrin" RELATED [ChemIDplus:] synonym: "s-tribromopropane" RELATED [NIST Chemistry WebBook:] synonym: "glyceryl tribromohydrin" RELATED [ChemIDplus:] synonym: "sym-tribromopropane" RELATED [ChemIDplus:] synonym: "C3H5Br3" RELATED FORMULA [ChEBI:] synonym: "BrCC(Br)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHCLGDLYRUPKAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:96-11-7 "CAS Registry Number" xref: Beilstein:1732082 "Beilstein Registry Number" xref: Gmelin:101184 "Gmelin Registry Number" xref: UM-BBD:c0622 "UM-BBD compID" xref: ChemIDplus:96-11-7 "CAS Registry Number" is_a: CHEBI:22929 [Term] id: CHEBI:28534 name: 1,2-dibromoethane alt_id: CHEBI:18880 alt_id: CHEBI:496 def: "A bromoalkane that has formula C2H4Br2." [] synonym: "alpha,beta-dibromoethane" RELATED [NIST Chemistry WebBook:] synonym: "DBE" RELATED [NIST Chemistry WebBook:] synonym: "ethylene bromide" RELATED [NIST Chemistry WebBook:] synonym: "sym-Dibromoethane" RELATED [ChemIDplus:] synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC:] synonym: "EDB" RELATED [NIST Chemistry WebBook:] synonym: "alpha,omega-dibromoethane" RELATED [ChemIDplus:] synonym: "1,2-Dibromoethane" EXACT [KEGG COMPOUND:] synonym: "Ethylene dibromide" RELATED [KEGG COMPOUND:] synonym: "C2H4Br2" RELATED FORMULA [KEGG COMPOUND:] synonym: "BrCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1913 "Gmelin Registry Number" xref: Beilstein:605266 "Beilstein Registry Number" xref: ChEMBL:587722 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:106-93-4 "CAS Registry Number" xref: ChemIDplus:106-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C11088 "KEGG COMPOUND" xref: KEGG COMPOUND:106-93-4 "CAS Registry Number" is_a: CHEBI:22929 relationship: has_role CHEBI:25435 [Term] id: CHEBI:19032 name: 1-bromo-2-chloroethane def: "A bromoalkane that has formula C2H4BrCl." [] synonym: "2-bromo-1-chloroethane" RELATED [ChemIDplus:] synonym: "1,2-bromochloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-chlorobromoethane" RELATED [ChemIDplus:] synonym: "2-bromoethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "ethylene chlorobromide" RELATED [ChemIDplus:] synonym: "2-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "1-bromo-2-chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "C2H4BrCl" RELATED FORMULA [ChEBI:] synonym: "ClCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:362928 "ChEMBL COMPOUND" xref: Beilstein:605265 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-04-0 "CAS Registry Number" xref: Gmelin:984479 "Gmelin Registry Number" xref: ChemIDplus:107-04-0 "CAS Registry Number" is_a: CHEBI:22929 is_a: CHEBI:23128 relationship: has_role CHEBI:25435 [Term] id: CHEBI:17194 name: bromochloromethane alt_id: CHEBI:3180 alt_id: CHEBI:22932 alt_id: CHEBI:13919 def: "A bromoalkane that has formula CH2BrCl." [] synonym: "chlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "monochloromonobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "chloromethyl bromide" RELATED [ChemIDplus:] synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromochloromethane" EXACT [KEGG COMPOUND:] synonym: "Methylene chlorobromide" RELATED [KEGG COMPOUND:] synonym: "CH2BrCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2BrCl/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25577 "Gmelin Registry Number" xref: ChEMBL:362841 "ChEMBL COMPOUND" xref: ChemIDplus:74-97-5 "CAS Registry Number" xref: Beilstein:1730801 "Beilstein Registry Number" xref: KEGG COMPOUND:C02661 "KEGG COMPOUND" xref: KEGG COMPOUND:74-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:74-97-5 "CAS Registry Number" is_a: CHEBI:64708 is_a: CHEBI:22929 is_a: CHEBI:23115 [Term] id: CHEBI:37148 name: bromoarene def: "A compound derived from an arene by replacing a hydrogen atom with a bromine atom." [] synonym: "bromoarenes" RELATED [ChEBI:] synonym: "aryl bromides" RELATED [ChEBI:] synonym: "aryl bromide" RELATED [ChEBI:] is_a: CHEBI:22926 is_a: CHEBI:50887 [Term] id: CHEBI:37149 name: bromobenzenes is_a: CHEBI:37148 is_a: CHEBI:22712 [Term] id: CHEBI:3179 name: bromobenzene def: "The simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30degreeC; b.p.760 156degreeC), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis." [] synonym: "PhBr" RELATED [ChEBI:] synonym: "Phenyl bromide" RELATED [ChemIDplus:] synonym: "Monobromobenzene" RELATED [ChemIDplus:] synonym: "Bromobenzene" EXACT [KEGG COMPOUND:] synonym: "bromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Br" RELATED [ChEBI:] synonym: "C6H5Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Brc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:108-86-1 "CAS Registry Number" xref: Wikipedia:Bromobenzene "Wikipedia" xref: Reaxys:1236661 "Reaxys Registry Number" xref: ChEMBL:116605 "ChEMBL COMPOUND" xref: Beilstein:1236661 "Beilstein Registry Number" xref: MetaCyc:BROMOBENZENE "MetaCyc" xref: KEGG COMPOUND:C11036 "KEGG COMPOUND" is_a: CHEBI:37149 relationship: has_role CHEBI:48355 [Term] id: CHEBI:37147 name: dibromobenzene synonym: "dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37149 [Term] id: CHEBI:37150 name: 1,4-dibromobenzene def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "p-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-bromophenyl bromide" RELATED [ChemIDplus:] synonym: "1,4-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWJPEBQEEAHIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:424055 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:106-37-6 "CAS Registry Number" xref: ChemIDplus:106-37-6 "CAS Registry Number" xref: Gmelin:122878 "Gmelin Registry Number" xref: Beilstein:1904543 "Beilstein Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:37151 name: 1,3-dibromobenzene def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "m-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1cccc(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSRLURSZEMLAFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-36-1 "CAS Registry Number" xref: NIST Chemistry WebBook:108-36-1 "CAS Registry Number" xref: Gmelin:363342 "Gmelin Registry Number" xref: Beilstein:1904538 "Beilstein Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:37152 name: 1,2-dibromobenzene def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "o-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQONPSCCEXUXTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:970241 "Beilstein Registry Number" xref: Gmelin:130950 "Gmelin Registry Number" xref: ChEMBL:1260191 "ChEMBL COMPOUND" xref: ChemIDplus:583-53-9 "CAS Registry Number" xref: NIST Chemistry WebBook:583-53-9 "CAS Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:51328 name: bromoalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a bromine atom." [] synonym: "bromoalkenes" RELATED [ChEBI:] is_a: CHEBI:5610 is_a: CHEBI:22926 [Term] id: CHEBI:51311 name: bromoethene def: "A bromoalkene that has formula C2H3Br." [] synonym: "Vinylbromid" RELATED [ChemIDplus:] synonym: "bromoethylene" RELATED [ChemIDplus:] synonym: "monobromoethylene" RELATED [ChemIDplus:] synonym: "1-bromoethylene" RELATED [NIST Chemistry WebBook:] synonym: "bromoethene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl bromide" RELATED [ChemIDplus:] synonym: "C2H3Br" RELATED [NIST Chemistry WebBook:] synonym: "bromure de vinyle" RELATED [ChemIDplus:] synonym: "C2H3Br" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Br/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25458 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-60-2 "CAS Registry Number" xref: Beilstein:1361370 "Beilstein Registry Number" xref: ChemIDplus:593-60-2 "CAS Registry Number" is_a: CHEBI:51313 is_a: CHEBI:51328 [Term] id: CHEBI:23115 name: chlorohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a chlorine atom." [] synonym: "chlorohydrocarbons" RELATED [ChEBI:] synonym: "chlorinated hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 is_a: CHEBI:36683 [Term] id: CHEBI:28410 name: 2,2-bis(4-chlorophenyl)ethanol alt_id: CHEBI:19285 alt_id: CHEBI:858 def: "A chlorohydrocarbon that has formula C14H12Cl2O." [] synonym: "2,2-bis(4-chlorophenyl)ethanol" EXACT [ChEBI:] synonym: "2,2-Bis(4'-chlorophenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "DDOH" RELATED [KEGG COMPOUND:] synonym: "C14H12Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVIDYKRNLNAXFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0500 "UM-BBD compID" xref: KEGG COMPOUND:2642-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C06639 "KEGG COMPOUND" is_a: CHEBI:23115 [Term] id: CHEBI:23128 name: chloroalkane synonym: "alkyl chloride" RELATED [ChEBI:] synonym: "chloroalkane" EXACT [ChEBI:] synonym: "chloroalkanes" RELATED [ChEBI:] synonym: "alkyl chlorides" RELATED [ChEBI:] is_a: CHEBI:23115 is_a: CHEBI:24469 [Term] id: CHEBI:23139 name: chlorocyclohexene is_a: CHEBI:23128 [Term] id: CHEBI:18903 name: 1,3(R),4(S),5(S),6(R)-pentachlorocyclohexene is_a: CHEBI:23139 [Term] id: CHEBI:28988 name: Delta-3,4,5,6-tetrachlorocyclohexene alt_id: CHEBI:4386 alt_id: CHEBI:23605 is_a: CHEBI:23139 [Term] id: CHEBI:23162 name: chloropropene is_a: CHEBI:23128 [Term] id: CHEBI:18918 name: 1,3-dichloropropene is_a: CHEBI:23162 [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene def: "A 1,3-dichloropropene that has formula C3H4Cl2." [] synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus:] synonym: "trans-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "trans-1,3-Dichloropropene" RELATED [KEGG COMPOUND:] synonym: "trans-3-Chloroallyl chloride" RELATED [KEGG COMPOUND:] synonym: "(1E)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,3-Dichloropropylene" RELATED [NIST Chemistry WebBook:] synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:] synonym: "ClC\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:362694 "ChEMBL COMPOUND" xref: ChEBI:c0611 "UM-BBD compID" xref: Beilstein:8403040 "Beilstein Registry Number" xref: NIST Chemistry WebBook:10061-02-6 "CAS Registry Number" xref: ChemIDplus:10061-02-6 "CAS Registry Number" xref: KEGG COMPOUND:10061-02-6 "CAS Registry Number" xref: KEGG COMPOUND:C06609 "KEGG COMPOUND" is_a: CHEBI:18918 is_a: CHEBI:36387 relationship: has_parent_hydride CHEBI:16052 [Term] id: CHEBI:18809 name: (Z)-1,3-dichloropropene def: "A 1,3-dichloropropene that has formula C3H4Cl2." [] synonym: "(1Z)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1,3-Dichloropropene" EXACT [ChemIDplus:] synonym: "(1Z)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,3-Dichloropropene" RELATED [KEGG COMPOUND:] synonym: "(Z)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "cis-1,3-Dichloropropylene" RELATED [ChemIDplus:] synonym: "cis-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:] synonym: "ClC\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UOORRWUZONOOLO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10061-01-5 "CAS Registry Number" xref: KEGG COMPOUND:10061-01-5 "CAS Registry Number" xref: Beilstein:1719557 "Beilstein Registry Number" xref: NIST Chemistry WebBook:10061-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C06610 "KEGG COMPOUND" is_a: CHEBI:18918 is_a: CHEBI:36387 relationship: has_parent_hydride CHEBI:16052 [Term] id: CHEBI:36016 name: chloroethanes is_a: CHEBI:23128 [Term] id: CHEBI:27789 name: 1,2-dichloroethane alt_id: CHEBI:18881 alt_id: CHEBI:497 alt_id: CHEBI:49557 def: "A chloroethane that has formula C2H4Cl2." [] synonym: "Aethylendichlorid" RELATED [ChEBI:] synonym: "alpha,beta-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "EDC" RELATED [ChemIDplus:] synonym: "Aethylenchlorid" RELATED [ChEBI:] synonym: "1,2-Dichloraethan" RELATED [ChEBI:] synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene chloride" RELATED [ChemIDplus:] synonym: "DCE" RELATED [ChemIDplus:] synonym: "ethane dichloride" RELATED [ChemIDplus:] synonym: "1,2-DCE" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dichloroethane" EXACT [KEGG COMPOUND:] synonym: "Ethylene dichloride" RELATED [KEGG COMPOUND:] synonym: "Dutch liquid" RELATED [KEGG COMPOUND:] synonym: "Glycol dichloride" RELATED [KEGG COMPOUND:] synonym: "1,2-DICHLOROETHANE" EXACT [PDBeChem:] synonym: "C2H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605264 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-06-2 "CAS Registry Number" xref: ChemIDplus:107-06-2 "CAS Registry Number" xref: ChEMBL:117017 "ChEMBL COMPOUND" xref: Gmelin:49272 "Gmelin Registry Number" xref: UM-BBD:c0001 "UM-BBD compID" xref: KEGG COMPOUND:107-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06752 "KEGG COMPOUND" xref: PDBeChem:DCE "PDBeChem" is_a: CHEBI:36016 relationship: has_role CHEBI:48355 relationship: has_role CHEBI:25435 [Term] id: CHEBI:36015 name: 1,1,1-trichloroethane def: "A chloroethane that has formula C2H3Cl3." [] synonym: "methyltrichloromethane" RELATED [ChemIDplus:] synonym: "1,1,1-TCE" RELATED [ChemIDplus:] synonym: "1,1,1-Trichloraethan" RELATED [ChEBI:] synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-T" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "trichloro-1,1,1-ethane" RELATED [NIST Chemistry WebBook:] synonym: "methylchloroform" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:71-55-6 "CAS Registry Number" xref: ChEMBL:116727 "ChEMBL COMPOUND" xref: ChemIDplus:71-55-6 "CAS Registry Number" xref: ChemIDplus:1731614 "Beilstein Registry Number" xref: Gmelin:82076 "Gmelin Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:36018 name: 1,1,2-trichloroethane def: "A chloroethane that has formula C2H3Cl3." [] synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "beta-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "beta-T" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2-Trichloraethan" RELATED [ChEBI:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "ClCC(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:239897 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-00-5 "CAS Registry Number" xref: Wikipedia:1\,1\,2-Trichloroethane "Wikipedia" xref: ChemIDplus:79-00-5 "CAS Registry Number" xref: ChemIDplus:1731726 "Beilstein Registry Number" xref: ChEMBL:167738 "ChEMBL COMPOUND" is_a: CHEBI:36016 [Term] id: CHEBI:47554 name: chloroethane alt_id: CHEBI:36019 def: "The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead." [] synonym: "mono-chloroethane" RELATED [ChEBI:] synonym: "EtCl" RELATED [IUPAC:] synonym: "ethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "Chloraethan" RELATED [ChEBI:] synonym: "chlorethyl" RELATED [ChemIDplus:] synonym: "1-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "monochlorethane" RELATED [NIST Chemistry WebBook:] synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Aethylchlorid" RELATED [ChEBI:] synonym: "monochloroethane" RELATED [ChemIDplus:] synonym: "C2H5Cl" RELATED [IUPAC:] synonym: "Muriatic ether" RELATED [ChemIDplus:] synonym: "aethylii chloridum" RELATED [ChEBI:] synonym: "C2H5Cl" RELATED FORMULA [ChEBI:] synonym: "CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101844962 "Patent" xref: Reaxys:1730751 "Reaxys Registry Number" xref: KEGG COMPOUND:C18248 "KEGG COMPOUND" xref: Wikipedia:Chloroethane "Wikipedia" xref: CiteXplore:8210013 "PubMed citation" xref: CiteXplore:19769833 "PubMed citation" xref: ChEMBL:167784 "ChEMBL COMPOUND" xref: CiteXplore:21137521 "PubMed citation" xref: CiteXplore:21099198 "PubMed citation" xref: CiteXplore:19958731 "PubMed citation" xref: Patent:US2396639 "Patent" xref: CiteXplore:19078818 "PubMed citation" xref: NIST Chemistry WebBook:75-00-3 "CAS Registry Number" xref: ChemIDplus:75-00-3 "CAS Registry Number" xref: Gmelin:100545 "Gmelin Registry Number" xref: Beilstein:1730751 "Beilstein Registry Number" relationship: has_role CHEBI:36333 relationship: has_role CHEBI:59683 is_a: CHEBI:36016 relationship: has_role CHEBI:38870 [Term] id: CHEBI:47553 name: 2-chloroethyl group synonym: "chloroethane" RELATED [PDBeChem:] synonym: "CHLOROETHYL GROUP" RELATED [PDBeChem:] synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] xref: PDBeChem:MCE "PDBeChem" relationship: is_substituent_group_from CHEBI:47554 is_a: CHEBI:50491 [Term] id: CHEBI:48099 name: 1-chloroethyl group synonym: "1-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47554 is_a: CHEBI:50491 [Term] id: CHEBI:34024 name: 1,1,1,2-tetrachloroethane def: "A chloroethane that has formula C2H2Cl4." [] synonym: "1,1,1,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG COMPOUND:] synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1,2-tetrachlorethane" RELATED [ChemIDplus:] synonym: "C2H2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLAWKAXOMEXPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1733216 "Beilstein Registry Number" xref: Gmelin:404970 "Gmelin Registry Number" xref: KEGG COMPOUND:C14705 "KEGG COMPOUND" xref: ChEMBL:362373 "ChEMBL COMPOUND" xref: KEGG COMPOUND:630-20-6 "CAS Registry Number" xref: ChemIDplus:630-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:630-20-6 "CAS Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:36026 name: 1,1,2,2-tetrachloroethane def: "A chloroethane that has formula C2H2Cl4." [] synonym: "1,1,2,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "acetylene tetrachloride" RELATED [ChemIDplus:] synonym: "s-Tetrachloroethane" RELATED [ChemIDplus:] synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,2,2-tetrachlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1-dichloro-2,2-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "sym-Tetrachloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl4" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPFMBZIOSGYJDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:969206 "Beilstein Registry Number" xref: ChEMBL:167807 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:79-34-5 "CAS Registry Number" xref: ChemIDplus:79-34-5 "CAS Registry Number" xref: Gmelin:184809 "Gmelin Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:39227 name: hexachloroethane def: "A chlorocarbon that has formula C2Cl6." [] synonym: "carbon hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "C2Cl6" RELATED [IUPAC:] synonym: "Hexachloraethan" RELATED [ChEBI:] synonym: "perchloroethane" RELATED [NIST Chemistry WebBook:] synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexachlorethan" RELATED [ChEBI:] synonym: "1,1,1,2,2,2-hexachloroethane" RELATED [ChemIDplus:] synonym: "C2Cl6" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=VHHHONWQHHHLTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1740341 "Beilstein Registry Number" xref: Gmelin:26648 "Gmelin Registry Number" xref: ChemIDplus:67-72-1 "CAS Registry Number" xref: NIST Chemistry WebBook:67-72-1 "CAS Registry Number" xref: ChEMBL:362353 "ChEMBL COMPOUND" is_a: CHEBI:39226 is_a: CHEBI:36016 [Term] id: CHEBI:23154 name: chlorophenylethane is_a: CHEBI:23115 [Term] id: CHEBI:16130 name: DDT alt_id: CHEBI:18849 alt_id: CHEBI:11129 alt_id: CHEBI:472 def: "A chlorophenylethane that has formula C14H9Cl5." [] synonym: "p,p'-dichlorodiphenyltrichloroethane" RELATED [ChemIDplus:] synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "dichlorodiphenyltrichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "p,p'-DDT" RELATED [ChemIDplus:] synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-DDT" RELATED [ChemIDplus:] synonym: "clofenotane" RELATED [ChemIDplus:] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDT" EXACT [KEGG COMPOUND:] synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "C14H9Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50-29-3 "CAS Registry Number" xref: Gmelin:509864 "Gmelin Registry Number" xref: ChemIDplus:1882657 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-29-3 "CAS Registry Number" xref: ChEMBL:116530 "ChEMBL COMPOUND" xref: UM-BBD:c0384 "UM-BBD compID" xref: KEGG COMPOUND:50-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C04623 "KEGG COMPOUND" is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:39161 relationship: has_role CHEBI:39412 relationship: has_functional_parent CHEBI:28763 is_a: CHEBI:33836 is_a: CHEBI:23154 [Term] id: CHEBI:34692 name: dicofol def: "An organochlorine acaricide that has formula C14H9Cl5O." [] synonym: "Kelthane" RELATED [KEGG COMPOUND:] synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" RELATED [NIST Chemistry WebBook:] synonym: "Dicofol" EXACT [KEGG COMPOUND:] synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" RELATED [ChemIDplus:] synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "Mitigan" RELATED [ChemIDplus:] synonym: "p,p-dicofol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Acarin" RELATED [ChemIDplus:] synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" RELATED [ChemIDplus:] synonym: "DTMC" RELATED [NIST Chemistry WebBook:] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "C14H9Cl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOAMTSKGCBMZTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:115-32-2 "CAS Registry Number" xref: KEGG COMPOUND:115-32-2 "CAS Registry Number" xref: ChemIDplus:115-32-2 "CAS Registry Number" xref: ChemIDplus:1886299 "Beilstein Registry Number" xref: ChEMBL:481508 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14301 "KEGG COMPOUND" is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:16130 [Term] id: CHEBI:27841 name: DDD alt_id: CHEBI:18850 alt_id: CHEBI:473 def: "A chlorophenylethane that has formula C14H10Cl4." [] synonym: "Dilene" RELATED [ChemIDplus:] synonym: "Rhothane" RELATED [ChemIDplus:] synonym: "p,p'-DDD" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-TDE" RELATED [NIST Chemistry WebBook:] synonym: "tetrachlorodiphenylethane" RELATED [NIST Chemistry WebBook:] synonym: "TDE" RELATED [ChemIDplus:] synonym: "1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "1,1-dichloro-2,2-bis(p-chlorophenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "Dichlorodiphenyldichloroethane" RELATED [KEGG COMPOUND:] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDD" EXACT [KEGG COMPOUND:] synonym: "C14H10Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHJKRLASYNVKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:509095 "Gmelin Registry Number" xref: ChEMBL:427978 "ChEMBL COMPOUND" xref: ChemIDplus:72-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:72-54-8 "CAS Registry Number" xref: ChemIDplus:1914072 "Beilstein Registry Number" xref: ChEBI:c0505 "UM-BBD compID" xref: KEGG COMPOUND:C06636 "KEGG COMPOUND" xref: KEGG COMPOUND:72-54-8 "CAS Registry Number" is_a: CHEBI:25705 is_a: CHEBI:23154 [Term] id: CHEBI:28555 name: 1-chloro-2,2-bis(4-chlorophenyl)ethane alt_id: CHEBI:618 alt_id: CHEBI:19034 def: "A chlorophenylethane that has formula C14H11Cl3." [] synonym: "1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1-bis(p-chlorophenyl)-2-chloroethane" RELATED [ChemIDplus:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2-chloroethylidene)bis(4-chloro)benzene" RELATED [ChemIDplus:] synonym: "p,p'-DDMS" RELATED [ChemIDplus:] synonym: "1,1'-(2-chloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDMS" RELATED [KEGG COMPOUND:] synonym: "C14H11Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHBOSHOWERDCMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1979260 "Beilstein Registry Number" xref: ChemIDplus:2642-80-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2642-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C06638 "KEGG COMPOUND" xref: KEGG COMPOUND:2642-80-0 "CAS Registry Number" xref: UM-BBD:c0499 "UM-BBD compID" is_a: CHEBI:23154 [Term] id: CHEBI:23155 name: chlorophenylethylene is_a: CHEBI:23115 [Term] id: CHEBI:16598 name: DDE alt_id: CHEBI:474 alt_id: CHEBI:11130 alt_id: CHEBI:18851 def: "A chlorophenylethylene that has formula C14H8Cl4." [] synonym: "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "4,4'-DDE" RELATED [ChemIDplus:] synonym: "p,p'-DDE" RELATED [ChemIDplus:] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "DDE" EXACT [KEGG COMPOUND:] synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [ChEBI:] synonym: "C14H8Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCNVFOCBFJOQAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72-55-9 "CAS Registry Number" xref: ChEMBL:428189 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04596 "KEGG COMPOUND" xref: KEGG COMPOUND:72-55-9 "CAS Registry Number" xref: ChEBI:c0406 "UM-BBD compID" is_a: CHEBI:23155 [Term] id: CHEBI:28959 name: 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene alt_id: CHEBI:18852 alt_id: CHEBI:475 def: "A chlorophenylethylene that has formula C14H8Cl4O2." [] synonym: "3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "C14H8Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLLUEFJGXSALFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0414 "UM-BBD compID" xref: KEGG COMPOUND:C06644 "KEGG COMPOUND" is_a: CHEBI:23155 [Term] id: CHEBI:27454 name: 1-chloro-2,2-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:619 alt_id: CHEBI:19035 def: "A chlorophenylethylene that has formula C14H9Cl3." [] synonym: "2,2-Bis(p-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:] synonym: "1-Chloro-2,2-bis(p-chlorophenyl)ethylene" RELATED [ChemIDplus:] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethylene" RELATED [ChemIDplus:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethene" RELATED [ChemIDplus:] synonym: "4,4'-DDMU" RELATED [ChEBI:] synonym: "1,1-bis(4-chlorophenyl)-2-chloroethylene" RELATED [ChEBI:] synonym: "2,2-Bis(4-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:] synonym: "DDMU" RELATED [KEGG COMPOUND:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:] synonym: "C14H9Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNKQQZFLNUVWQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1461623 "Beilstein Registry Number" xref: ChemIDplus:1022-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C06637 "KEGG COMPOUND" xref: KEGG COMPOUND:1022-22-6 "CAS Registry Number" xref: ChEBI:c0430 "UM-BBD compID" is_a: CHEBI:23155 [Term] id: CHEBI:27377 name: Unsym-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:9880 alt_id: CHEBI:27209 is_a: CHEBI:23155 [Term] id: CHEBI:23156 name: chlorophenylmethane is_a: CHEBI:23115 [Term] id: CHEBI:28763 name: 4,4'-dichlorodiphenylmethane alt_id: CHEBI:22892 alt_id: CHEBI:3119 def: "A chlorophenylmethane that has formula C13H10Cl2." [] synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "bis-(4-chlorophenyl)-methane" RELATED [NIST Chemistry WebBook:] synonym: "bis(4-chlorophenyl)methane" RELATED [ChemIDplus:] synonym: "p,p'-dichlorodiphenylmethane" RELATED [NIST Chemistry WebBook:] synonym: "di(4-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus:] synonym: "di(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-4-(4-chlorobenzyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "Bis(4'-chlorophenyl)methane" RELATED [KEGG COMPOUND:] synonym: "DDM" RELATED [KEGG COMPOUND:] synonym: "C13H10Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQGSWLJZAKVBJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1851655 "Gmelin Registry Number" xref: ChemIDplus:1873121 "Beilstein Registry Number" xref: ChemIDplus:101-76-8 "CAS Registry Number" xref: NIST Chemistry WebBook:101-76-8 "CAS Registry Number" xref: UM-BBD:c0503 "UM-BBD compID" xref: KEGG COMPOUND:C06641 "KEGG COMPOUND" xref: KEGG COMPOUND:101-76-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38884 is_a: CHEBI:36683 is_a: CHEBI:23156 [Term] id: CHEBI:36686 name: chloroarene def: "A compound derived from an arene by replacing a hydrogen atom with a chlorine atom." [] synonym: "aryl chloride" RELATED [ChEBI:] synonym: "aryl chlorides" RELATED [ChEBI:] synonym: "chloroarenes" RELATED [ChEBI:] is_a: CHEBI:23115 is_a: CHEBI:50887 [Term] id: CHEBI:23132 name: chlorobenzenes is_a: CHEBI:36686 is_a: CHEBI:22712 [Term] id: CHEBI:28097 name: chlorobenzene alt_id: CHEBI:23131 alt_id: CHEBI:3623 def: "The simplest member of the class of chlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine." [] synonym: "PhCl" RELATED [ChEBI:] synonym: "Monochlorbenzol" RELATED [ChemIDplus:] synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorobenzene" EXACT [KEGG COMPOUND:] synonym: "Benzene chloride" RELATED [KEGG COMPOUND:] synonym: "Phenyl chloride" RELATED [KEGG COMPOUND:] synonym: "Monochlorobenzene" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CHLOROBENZENE "MetaCyc" xref: Wikipedia:Chlorobenzene "Wikipedia" xref: NIST Chemistry WebBook:108-90-7 "CAS Registry Number" xref: ChemIDplus:108-90-7 "CAS Registry Number" xref: Beilstein:605632 "Beilstein Registry Number" xref: ChEMBL:116606 "ChEMBL COMPOUND" xref: Gmelin:26704 "Gmelin Registry Number" xref: Reaxys:605632 "Reaxys Registry Number" xref: ChEBI:c0105 "UM-BBD compID" xref: KEGG COMPOUND:108-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C06990 "KEGG COMPOUND" is_a: CHEBI:23132 [Term] id: CHEBI:23697 name: dichlorobenzene synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorbenzol" RELATED [ChEBI:] synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23132 [Term] id: CHEBI:28618 name: 1,4-dichlorobenzene alt_id: CHEBI:18930 alt_id: CHEBI:536 def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "PARA" RELATED [UM-BBD:] synonym: "p-chlorophenyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Paradichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "p-Dichlorbenzol" RELATED [ChemIDplus:] synonym: "paradichlorobenzene" RELATED [ChemIDplus:] synonym: "PDCB" RELATED [UM-BBD:] synonym: "p-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "1,4-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49722 "Gmelin Registry Number" xref: ChemIDplus:106-46-7 "CAS Registry Number" xref: ChEMBL:423234 "ChEMBL COMPOUND" xref: Beilstein:1680023 "Beilstein Registry Number" xref: NIST Chemistry WebBook:106-46-7 "CAS Registry Number" xref: UM-BBD:c0593 "UM-BBD compID" xref: KEGG COMPOUND:C07092 "KEGG COMPOUND" xref: KEGG COMPOUND:106-46-7 "CAS Registry Number" is_a: CHEBI:23697 [Term] id: CHEBI:35290 name: 1,2-dichlorobenzene alt_id: CHEBI:34045 alt_id: CHEBI:32498 def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "1,2-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "o-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "o-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "ODCB" RELATED [NIST Chemistry WebBook:] synonym: "o-dichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "ODB" RELATED [NIST Chemistry WebBook:] synonym: "orthodichlorobenzol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-dichlorobenzol" RELATED [NIST Chemistry WebBook:] synonym: "2-dichlorobenzene" RELATED [ChemIDplus:] synonym: "ortho-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:95-50-1 "CAS Registry Number" xref: ChEMBL:167862 "ChEMBL COMPOUND" xref: Gmelin:82493 "Gmelin Registry Number" xref: KEGG COMPOUND:C14328 "KEGG COMPOUND" xref: KEGG COMPOUND:95-50-1 "CAS Registry Number" xref: ChemIDplus:95-50-1 "CAS Registry Number" xref: Beilstein:606078 "Beilstein Registry Number" is_a: CHEBI:23697 [Term] id: CHEBI:36693 name: 1,3-dichlorobenzene def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "m-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-phenylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "meta-dichlorobenzene" RELATED [ChemIDplus:] synonym: "metadichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142106 "Gmelin Registry Number" xref: NIST Chemistry WebBook:541-73-1 "CAS Registry Number" xref: Beilstein:956618 "Beilstein Registry Number" xref: ChemIDplus:541-73-1 "CAS Registry Number" xref: ChEMBL:167627 "ChEMBL COMPOUND" is_a: CHEBI:23697 [Term] id: CHEBI:38639 name: spirodiclofen def: "An organochlorine acaricide that has formula C21H24Cl2O4." [] synonym: "3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "spirodiclofen" EXACT [ChemIDplus:] synonym: "C21H24Cl2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTDSAWVUFPGDMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148477-71-8 "CAS Registry Number" xref: Beilstein:9660994 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36693 is_a: CHEBI:38657 [Term] id: CHEBI:26888 name: tetrachlorobenzene synonym: "Tetrachlorbenzol" RELATED [ChEBI:] synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12408-10-5 "CAS Registry Number" is_a: CHEBI:23132 [Term] id: CHEBI:18855 name: 1,2,3,4-tetrachlorobenzene def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "1,2,3,4-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "1,2,3,4-benzene tetrachloride" RELATED [UM-BBD:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBDZXPJXOMHESU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167103 "ChEMBL COMPOUND" xref: ChemIDplus:1910025 "Beilstein Registry Number" xref: Gmelin:3772 "Gmelin Registry Number" xref: UM-BBD:c0734 "UM-BBD compID" xref: ChemIDplus:634-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:634-66-2 "CAS Registry Number" is_a: CHEBI:26888 [Term] id: CHEBI:36696 name: 1,2,3,5-tetrachlorobenzene def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "1,2,3,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,5-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZYNWJQFTJXIRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1618864 "Beilstein Registry Number" xref: ChEMBL:167275 "ChEMBL COMPOUND" xref: ChemIDplus:634-90-2 "CAS Registry Number" xref: NIST Chemistry WebBook:634-90-2 "CAS Registry Number" xref: Gmelin:2380319 "Gmelin Registry Number" is_a: CHEBI:26888 [Term] id: CHEBI:36697 name: 1,2,4,5-tetrachlorobenzene def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "s-tetrachlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4,5-Tetrachlorbenzol" RELATED [ChemIDplus:] synonym: "1,2,4,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JHBKHLUZVFWLAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1618315 "Beilstein Registry Number" xref: Gmelin:1925561 "Gmelin Registry Number" xref: ChEMBL:167222 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:95-94-3 "CAS Registry Number" xref: ChemIDplus:95-94-3 "CAS Registry Number" is_a: CHEBI:26888 [Term] id: CHEBI:27096 name: trichlorobenzene synonym: "Trichlorbenzol" RELATED [ChEBI:] synonym: "trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:23132 [Term] id: CHEBI:35289 name: 1,2,3-trichlorobenzene alt_id: CHEBI:18860 alt_id: CHEBI:34035 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "1,2,6-trichlorobenzene" RELATED [ChemIDplus:] synonym: "vic-trichlorobenzene" RELATED [ChemIDplus:] synonym: "1,2,3-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,2,3-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=RELMFMZEBKVZJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167225 "ChEMBL COMPOUND" xref: UM-BBD:c0687 "UM-BBD compID" xref: Gmelin:847785 "Gmelin Registry Number" xref: ChemIDplus:87-61-6 "CAS Registry Number" xref: NIST Chemistry WebBook:87-61-6 "CAS Registry Number" xref: Beilstein:956882 "Beilstein Registry Number" xref: KEGG COMPOUND:C14408 "KEGG COMPOUND" xref: KEGG COMPOUND:87-61-6 "CAS Registry Number" is_a: CHEBI:27096 [Term] id: CHEBI:28222 name: 1,2,4-trichlorobenzene alt_id: CHEBI:483 alt_id: CHEBI:18861 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "unsym-trichlorobenzene" RELATED [ChemIDplus:] synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Trichlorbenzol" RELATED [ChEBI:] synonym: "as-trichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,5-trichlorobenzene" RELATED [UM-BBD:] synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "Trichlorobenzene A" RELATED [KEGG COMPOUND:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKONEOXTCPAFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167277 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:120-82-1 "CAS Registry Number" xref: Gmelin:261300 "Gmelin Registry Number" xref: ChemIDplus:120-82-1 "CAS Registry Number" xref: Beilstein:956819 "Beilstein Registry Number" xref: KEGG COMPOUND:120-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C06594 "KEGG COMPOUND" xref: UM-BBD:c0465 "UM-BBD compID" is_a: CHEBI:27096 [Term] id: CHEBI:49916 name: 1,3,5-trichlorobenzene alt_id: CHEBI:30955 alt_id: CHEBI:49914 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "sym-trichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trichlorobenzene" RELATED [ChemIDplus:] synonym: "1,3,5-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,3,5-TRICHLORO-BENZENE" RELATED [PDBeChem:] synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKEFYDZQGKAQCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167276 "ChEMBL COMPOUND" xref: ChemIDplus:108-70-3 "CAS Registry Number" xref: NIST Chemistry WebBook:108-70-3 "CAS Registry Number" xref: Gmelin:601358 "Gmelin Registry Number" xref: Beilstein:1635233 "Beilstein Registry Number" xref: PDBeChem:TCZ "PDBeChem" is_a: CHEBI:27096 [Term] id: CHEBI:47136 name: pentachlorobenzene alt_id: CHEBI:36698 alt_id: CHEBI:47135 def: "A chlorobenzene that has formula C6HCl5." [] synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "PCB" RELATED [ChemIDplus:] synonym: "Pentachlorbenzol" RELATED [ChEBI:] synonym: "QCB" RELATED [NIST Chemistry WebBook:] synonym: "pentachlorobenzene" EXACT [ChemIDplus:] synonym: "1,2,3,4,5-PENTACHLOROBENZENE" RELATED [PDBeChem:] synonym: "C6HCl5" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEOCDNVZRAIOQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167261 "ChEMBL COMPOUND" xref: ChemIDplus:608-93-5 "CAS Registry Number" xref: ChemIDplus:1911550 "Beilstein Registry Number" xref: Gmelin:51144 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-93-5 "CAS Registry Number" xref: PDBeChem:5CL "PDBeChem" is_a: CHEBI:23132 [Term] id: CHEBI:5692 name: hexachlorobenzene def: "A chlorobenzene that has formula C6Cl6." [] synonym: "1,2,3,4,5,6-hexachlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "phenyl perchloryl" RELATED [NIST Chemistry WebBook:] synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "HCB" RELATED [ChemIDplus:] synonym: "Hexachlorobenzene" EXACT [KEGG COMPOUND:] synonym: "perchlorobenzene" RELATED [ChemIDplus:] synonym: "Hexachlorbenzol" RELATED [ChemIDplus:] synonym: "C6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] synonym: "InChIKey=CKAPSXZOOQJIBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27278 "Gmelin Registry Number" xref: NIST Chemistry WebBook:118-74-1 "CAS Registry Number" xref: ChEMBL:481519 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11042 "KEGG COMPOUND" xref: Beilstein:1912585 "Beilstein Registry Number" xref: KEGG COMPOUND:118-74-1 "CAS Registry Number" xref: ChemIDplus:118-74-1 "CAS Registry Number" is_a: CHEBI:23132 [Term] id: CHEBI:35446 name: chlorobiphenyl synonym: "chlorobiphenyls" RELATED [ChEBI:] is_a: CHEBI:22888 is_a: CHEBI:36686 [Term] id: CHEBI:36717 name: monochlorobiphenyl synonym: "diphenylchloride" RELATED [ChemIDplus:] synonym: "chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorodiphenyl" RELATED [ChemIDplus:] synonym: "monochlorobiphenyl" EXACT [ChemIDplus:] synonym: "chlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27323-18-8 "CAS Registry Number" is_a: CHEBI:35446 [Term] id: CHEBI:36716 name: 3-chlorobiphenyl def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "3-monochlorobiphenyl" RELATED [ChemIDplus:] synonym: "3-monochloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chlorbiphenyl" RELATED [ChEBI:] synonym: "m-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "3-chlorobiphenyl" EXACT [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMWSKOLWZZWHPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2051-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-61-8 "CAS Registry Number" xref: Beilstein:1863135 "Beilstein Registry Number" is_a: CHEBI:36717 [Term] id: CHEBI:34269 name: 2-chlorobiphenyl def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "2-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Monochlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "o-chlorodiphenyl" RELATED [ChemIDplus:] synonym: "1-chloro-2-phenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-Chlorbiphenyl" RELATED [ChEBI:] synonym: "o-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "2-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2-chlorodiphenyl" RELATED [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LAXBNTIAOJWAOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907934 "Beilstein Registry Number" xref: ChEMBL:422319 "ChEMBL COMPOUND" xref: Gmelin:407900 "Gmelin Registry Number" xref: KEGG COMPOUND:C14353 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2051-60-7 "CAS Registry Number" xref: KEGG COMPOUND:2051-60-7 "CAS Registry Number" xref: ChemIDplus:2051-60-7 "CAS Registry Number" is_a: CHEBI:36717 [Term] id: CHEBI:27757 name: 4-chlorobiphenyl alt_id: CHEBI:1805 alt_id: CHEBI:20336 def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "p-chlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorbiphenyl" RELATED [ChEBI:] synonym: "p-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-Monochloro-biphenyl" RELATED [KEGG COMPOUND:] synonym: "4-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "1-Chloro-4-phenyl benzene" RELATED [KEGG COMPOUND:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWNLURCHDRMHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:131583 "Gmelin Registry Number" xref: Beilstein:774966 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2051-62-9 "CAS Registry Number" xref: ChemIDplus:2051-62-9 "CAS Registry Number" xref: ChEMBL:113540 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2051-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06584 "KEGG COMPOUND" xref: ChEBI:c0177 "UM-BBD compID" is_a: CHEBI:36717 [Term] id: CHEBI:53156 name: polychlorobiphenyl def: "A biphenyl compound containing between 2 and 10 chlorine atoms attached to the two benzene rings." [] synonym: "polychlorobiphenyls" RELATED [ChEBI:] xref: Wikipedia:Polychlorinated_biphenyl "Wikipedia" is_a: CHEBI:35446 [Term] id: CHEBI:36722 name: hexachlorobiphenyl synonym: "hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl6" RELATED FORMULA [ChEBI:] is_a: CHEBI:53156 [Term] id: CHEBI:34197 name: 2,2',3,3',5,5'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,2',3,3',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJKLKINFZLWHQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:35694-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C14367 "KEGG COMPOUND" xref: KEGG COMPOUND:35694-04-3 "CAS Registry Number" xref: ChemIDplus:35694-04-3 "CAS Registry Number" xref: Beilstein:2288106 "Beilstein Registry Number" is_a: CHEBI:36722 [Term] id: CHEBI:34199 name: 2,2',3,3',6,6'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,2',3,3',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,6,2',3',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,2',3,3',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFUUSROAHKTTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14369 "KEGG COMPOUND" xref: ChemIDplus:38411-22-2 "CAS Registry Number" xref: KEGG COMPOUND:38411-22-2 "CAS Registry Number" xref: Beilstein:2294224 "Beilstein Registry Number" xref: NIST Chemistry WebBook:38411-22-2 "CAS Registry Number" is_a: CHEBI:36722 [Term] id: CHEBI:34202 name: 2,2',4,4',5,5'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,2',4,4',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5,2',4',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVWHGTYKUMDIHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35065-27-1 "CAS Registry Number" xref: ChemIDplus:35065-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C14201 "KEGG COMPOUND" xref: ChEMBL:113795 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:35065-27-1 "CAS Registry Number" xref: Beilstein:1990497 "Beilstein Registry Number" is_a: CHEBI:36722 [Term] id: CHEBI:34203 name: 2,2',4,4',6,6'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,4,6,2',4',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-Hcb" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICOAEPDGFWLUTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14202 "KEGG COMPOUND" xref: Beilstein:2058693 "Beilstein Registry Number" xref: KEGG COMPOUND:33979-03-2 "CAS Registry Number" xref: ChemIDplus:33979-03-2 "CAS Registry Number" xref: NIST Chemistry WebBook:33979-03-2 "CAS Registry Number" is_a: CHEBI:36722 [Term] id: CHEBI:36721 name: pentachlorobiphenyl synonym: "pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H5Cl5" RELATED FORMULA [ChEBI:] is_a: CHEBI:53156 [Term] id: CHEBI:34216 name: 2,3,3',4,5-pentachlorobiphenyl def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "2,3,3',4,5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,3',4,5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,3'-pentachlorobiphenyl" RELATED [ChEBI:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQENMISTWGTJIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:70424-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C14365 "KEGG COMPOUND" xref: Beilstein:4464227 "Beilstein Registry Number" is_a: CHEBI:36721 [Term] id: CHEBI:34219 name: 2,3,4,5,6-pentachlorobiphenyl def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" RELATED [ChemIDplus:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5,6-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGMPTLAAIUQMIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:18259-05-7 "CAS Registry Number" xref: ChEMBL:113827 "ChEMBL COMPOUND" xref: ChemIDplus:18259-05-7 "CAS Registry Number" xref: KEGG COMPOUND:18259-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C14366 "KEGG COMPOUND" xref: Beilstein:2056539 "Beilstein Registry Number" is_a: CHEBI:36721 [Term] id: CHEBI:34317 name: 3,3',4,4',5-pentachlorobiphenyl def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "PCB 126" RELATED [KEGG COMPOUND:] synonym: "3,4,3',4',5'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "3,4,5,3',4'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=REHONNLQRWTIFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57465-28-8 "CAS Registry Number" xref: KEGG COMPOUND:C14573 "KEGG COMPOUND" xref: ChEMBL:327468 "ChEMBL COMPOUND" xref: KEGG COMPOUND:57465-28-8 "CAS Registry Number" xref: ChemIDplus:57465-28-8 "CAS Registry Number" is_a: CHEBI:36721 [Term] id: CHEBI:36720 name: tetrachlorobiphenyl synonym: "tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] is_a: CHEBI:53156 [Term] id: CHEBI:34204 name: 2,2',4,4'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,2',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,4,2',4'-Tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,2',4,4'-Tetrachlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QORAVNMWUNPXAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14247 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2437-79-8 "CAS Registry Number" xref: ChEMBL:327384 "ChEMBL COMPOUND" xref: ChemIDplus:2437-79-8 "CAS Registry Number" xref: Beilstein:2052543 "Beilstein Registry Number" xref: KEGG COMPOUND:2437-79-8 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:34205 name: 2,2',4,5-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,2',4,5-tetrachlorodiphenyl" RELATED [ChEBI:] synonym: "2,2',4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTHILIDLBPRPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:70362-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C14360 "KEGG COMPOUND" xref: Beilstein:6401616 "Beilstein Registry Number" xref: ChEMBL:1260343 "ChEMBL COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34206 name: 2,2',5,5'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,2',5,5'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',5,5'-TCB" RELATED [KEGG COMPOUND:] synonym: "2,5,2',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,3',5,6'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWZEPKLWVAEOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35693-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C14199 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35693-99-3 "CAS Registry Number" xref: Beilstein:2053828 "Beilstein Registry Number" xref: KEGG COMPOUND:35693-99-3 "CAS Registry Number" xref: ChEMBL:113829 "ChEMBL COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:49809 name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl alt_id: CHEBI:49808 alt_id: CHEBI:32921 def: "An organochlorine compound that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups." [] synonym: "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" RELATED [PDBeChem:] synonym: "4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl4O4S2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDBKPLOYRMCFIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2228481 "Reaxys Registry Number" xref: PDBeChem:PCB "PDBeChem" xref: ChemIDplus:66640-68-4 "CAS Registry Number" xref: Beilstein:2228481 "Beilstein Registry Number" is_a: CHEBI:36683 is_a: CHEBI:35850 is_a: CHEBI:22888 relationship: has_functional_parent CHEBI:34206 [Term] id: CHEBI:34218 name: 2,3,4,4'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3,4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLDBTRJKXLKYTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5016362 "Beilstein Registry Number" xref: ChemIDplus:33025-41-1 "CAS Registry Number" xref: NIST Chemistry WebBook:33025-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C14361 "KEGG COMPOUND" xref: KEGG COMPOUND:33025-41-1 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:34221 name: 2,3,4,5-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLQDGCWIOSOMDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113761 "ChEMBL COMPOUND" xref: ChemIDplus:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:33284-53-6 "CAS Registry Number" xref: NIST Chemistry WebBook:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C14362 "KEGG COMPOUND" xref: Beilstein:1971826 "Beilstein Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:34224 name: 2,3,5,6-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,3,5,6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "1,1'-Biphenyl, 2,3,5,6-tetrachloro-" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLAYIQLVUNIICD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14363 "KEGG COMPOUND" xref: ChemIDplus:33284-54-7 "CAS Registry Number" xref: KEGG COMPOUND:33284-54-7 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:34233 name: 2,4,4',6-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" RELATED [ChemIDplus:] synonym: "2,4,6,4'-tetrachlorobiphenyl" RELATED [ChEBI:] synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZFZBHKDGHISSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32598-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C14364 "KEGG COMPOUND" xref: KEGG COMPOUND:32598-12-2 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:1367 name: 3,3',4,4'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,4,3',4'-Tetrachlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQMGJOKDKOLIDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2051251 "Beilstein Registry Number" xref: NIST Chemistry WebBook:32598-13-3 "CAS Registry Number" xref: ChemIDplus:32598-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C11057 "KEGG COMPOUND" xref: KEGG COMPOUND:32598-13-3 "CAS Registry Number" xref: ChEMBL:327440 "ChEMBL COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:35445 name: 3,3',5,5'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "3,3',5,5'-tetrachlorodiphenyl" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "3,3',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus:] synonym: "3,3',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTMWFJSRHLYRPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33284-52-5 "CAS Registry Number" xref: ChEMBL:363313 "ChEMBL COMPOUND" xref: Beilstein:1964690 "Beilstein Registry Number" xref: NIST Chemistry WebBook:33284-52-5 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:35434 name: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol alt_id: CHEBI:32920 alt_id: CHEBI:47580 alt_id: CHEBI:49810 alt_id: CHEBI:34318 def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'." [] synonym: "3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL" RELATED [PDBeChem:] synonym: "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "C12H6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCYDXOVJXVALHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:230505 "ChEMBL COMPOUND" xref: ChemIDplus:13049-13-3 "CAS Registry Number" xref: Beilstein:1886240 "Beilstein Registry Number" xref: PDBeChem:PCQ "PDBeChem" xref: KEGG COMPOUND:C14194 "KEGG COMPOUND" xref: KEGG COMPOUND:13049-13-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:34367 relationship: has_functional_parent CHEBI:35445 is_a: CHEBI:36683 [Term] id: CHEBI:36719 name: trichlorobiphenyl synonym: "trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:53156 [Term] id: CHEBI:34215 name: 2,3',5-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "3,2',5'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,5,3'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,3',5-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONNCPBRWFSKDMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4415968 "Beilstein Registry Number" xref: KEGG COMPOUND:38444-81-4 "CAS Registry Number" xref: NIST Chemistry WebBook:38444-81-4 "CAS Registry Number" xref: ChemIDplus:38444-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C14358 "KEGG COMPOUND" is_a: CHEBI:36719 [Term] id: CHEBI:34222 name: 2,3,4-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "2,3,4-Trichlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "1,1'-Biphenyl, 2,3,4-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,4-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUYHQGMDSZOPDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14357 "KEGG COMPOUND" xref: ChemIDplus:55702-46-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55702-46-0 "CAS Registry Number" xref: KEGG COMPOUND:55702-46-0 "CAS Registry Number" is_a: CHEBI:36719 [Term] id: CHEBI:34225 name: 2,3,6-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "1,1'-Biphenyl, 2,3,6-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,6-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,6-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVROLHVSYNLFBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:55702-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C14359 "KEGG COMPOUND" xref: ChemIDplus:55702-45-9 "CAS Registry Number" is_a: CHEBI:36719 [Term] id: CHEBI:36718 name: dichlorobiphenyl synonym: "dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:53156 [Term] id: CHEBI:34232 name: 2,4'-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "1,1'-Biphenyl, 2,4'-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFNIBRDIUNVOMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34883-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C14246 "KEGG COMPOUND" xref: KEGG COMPOUND:34883-43-7 "CAS Registry Number" xref: ChEMBL:428216 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:34883-43-7 "CAS Registry Number" is_a: CHEBI:36718 [Term] id: CHEBI:34246 name: 2,5-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "2,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "1,1'-Biphenyl, 2,5-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKQWHYGECTYFIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14354 "KEGG COMPOUND" xref: NIST Chemistry WebBook:34883-39-1 "CAS Registry Number" xref: ChEMBL:1260322 "ChEMBL COMPOUND" xref: ChemIDplus:34883-39-1 "CAS Registry Number" xref: KEGG COMPOUND:34883-39-1 "CAS Registry Number" is_a: CHEBI:36718 [Term] id: CHEBI:34249 name: 2,6-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "2,6-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYZWUWBAFUBNCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:33146-45-1 "CAS Registry Number" xref: KEGG COMPOUND:33146-45-1 "CAS Registry Number" xref: ChEMBL:794485 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14355 "KEGG COMPOUND" xref: ChemIDplus:33146-45-1 "CAS Registry Number" is_a: CHEBI:36718 [Term] id: CHEBI:34326 name: 3,5-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "3,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "3,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHZSDTDMQZPUKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14356 "KEGG COMPOUND" xref: KEGG COMPOUND:34883-41-5 "CAS Registry Number" xref: ChemIDplus:34883-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:34883-41-5 "CAS Registry Number" xref: ChEMBL:303507 "ChEMBL COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34364 name: 4,4'-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p-Dcbp" RELATED [ChEBI:] synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "p,p'-Dichlorobiphenyl" RELATED [ChemIDplus:] synonym: "p,p-DCBP" RELATED [NIST Chemistry WebBook:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBRNEUEFCNVHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2050-68-2 "CAS Registry Number" xref: ChemIDplus:2050-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2050-68-2 "CAS Registry Number" xref: ChEMBL:113541 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14248 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34666 name: decachlorobiphenyl def: "A polychlorobiphenyl that has formula C12Cl10." [] synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "PCB 209" RELATED [ChemIDplus:] synonym: "perchlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "Decachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "decachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12Cl10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" RELATED InChI [ChEBI:] synonym: "InChIKey=ONXPZLFXDMAPRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2051-24-3 "CAS Registry Number" xref: ChEMBL:113671 "ChEMBL COMPOUND" xref: Gmelin:1481615 "Gmelin Registry Number" xref: Beilstein:2065289 "Beilstein Registry Number" xref: KEGG COMPOUND:2051-24-3 "CAS Registry Number" xref: ChemIDplus:2051-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C14368 "KEGG COMPOUND" is_a: CHEBI:53156 [Term] id: CHEBI:63933 name: Aroclor 1254 def: "A mixture of polychlorobiphenyls of unspecified composition, containing 54% chlorine (X = Cl or H)." [] synonym: "Polychlorobiphenyls (54% chlorine)" RELATED [ChemIDplus:] synonym: "Chlorierte biphenyle, chlorgehalt 54%" RELATED [ChemIDplus:] synonym: "Diphenyle chlore, 54% de chlore" RELATED [ChemIDplus:] synonym: "Chlorodiphenyl (54% Chlorine)" RELATED [ChemIDplus:] synonym: "C12" RELATED FORMULA [ChEBI:] synonym: "*c1c(*)c(*)c(c(*)c1*)-c1c(*)c(*)c(*)c(*)c1*" RELATED SMILES [ChEBI:] xref: ChemIDplus:11097-69-1 "CAS Registry Number" xref: CiteXplore:21856390 "PubMed citation" xref: CiteXplore:22298839 "PubMed citation" xref: Reaxys:8188376 "Reaxys Registry Number" xref: CiteXplore:22094459 "PubMed citation" xref: CiteXplore:21613298 "PubMed citation" xref: CiteXplore:21476350 "PubMed citation" xref: CiteXplore:21664404 "PubMed citation" xref: CiteXplore:22013134 "PubMed citation" xref: CiteXplore:19486918 "PubMed citation" xref: CiteXplore:19772856 "PubMed citation" xref: CiteXplore:19945719 "PubMed citation" xref: CiteXplore:22044768 "PubMed citation" xref: CiteXplore:21937113 "PubMed citation" xref: CiteXplore:22082211 "PubMed citation" xref: CiteXplore:21748531 "PubMed citation" is_a: CHEBI:60004 relationship: has_part CHEBI:53156 relationship: has_role CHEBI:50911 relationship: has_role CHEBI:50903 [Term] id: CHEBI:39155 name: chlorocycloalkane is_a: CHEBI:23115 [Term] id: CHEBI:39154 name: chlorocyclohexane is_a: CHEBI:39155 relationship: has_parent_hydride CHEBI:29005 [Term] id: CHEBI:24536 name: hexachlorocyclohexane def: "A chlorocyclohexane that has formula C6H6Cl6." [] synonym: "Hexachlorcyclohexan" RELATED [ChEBI:] synonym: "hexachlorocyclohexane" EXACT [ChemIDplus:] synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus:] synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "HCH" RELATED [ChemIDplus:] synonym: "benzene hexachloride" RELATED [ChemIDplus:] synonym: "BHC" RELATED [ChemIDplus:] synonym: "Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1907331 "Beilstein Registry Number" xref: Gmelin:261134 "Gmelin Registry Number" xref: ChemIDplus:608-73-1 "CAS Registry Number" xref: ChEMBL:774872 "ChEMBL COMPOUND" is_a: CHEBI:39154 [Term] id: CHEBI:28428 name: beta-hexachlorocyclohexane alt_id: CHEBI:22757 alt_id: CHEBI:3071 def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "beta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "beta-HCH" RELATED [NIST Chemistry WebBook:] synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "beta-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "beta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "beta-Lindane" RELATED [KEGG COMPOUND:] synonym: "beta-BHC" RELATED [KEGG COMPOUND:] synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "beta-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-CDRYSYESSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1907338 "Beilstein Registry Number" xref: NIST Chemistry WebBook:319-85-7 "CAS Registry Number" xref: ChEMBL:481513 "ChEMBL COMPOUND" xref: ChemIDplus:319-85-7 "CAS Registry Number" xref: UM-BBD:c0139 "UM-BBD compID" xref: KEGG COMPOUND:319-85-7 "CAS Registry Number" xref: KEGG COMPOUND:C06988 "KEGG COMPOUND" is_a: CHEBI:24536 [Term] id: CHEBI:32888 name: gamma-hexachlorocyclohexane alt_id: CHEBI:24184 alt_id: CHEBI:10567 alt_id: CHEBI:6473 def: "A cyclodiene organochlorine insecticide that has formula C6H6Cl6." [] synonym: "gamma-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "gamma-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "Kwell" RELATED [NIST Chemistry WebBook:] synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "gamma-HCH" RELATED [ChEBI:] synonym: "gamma-HCH" RELATED [NIST Chemistry WebBook:] synonym: "gamma-BHC" RELATED [NIST Chemistry WebBook:] synonym: "Lindan" RELATED [ChEBI:] synonym: "gamma-lindane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "Benzene hexachloride" RELATED [KEGG COMPOUND:] synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Lindane" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Lindane "Wikipedia" xref: Gmelin:2179629 "Gmelin Registry Number" xref: NIST Chemistry WebBook:55963-79-6 "CAS Registry Number" xref: ChEMBL:116654 "ChEMBL COMPOUND" xref: UM-BBD:c0141 "UM-BBD compID" xref: KEGG COMPOUND:C06595 "KEGG COMPOUND" xref: KEGG COMPOUND:58-89-9 "CAS Registry Number" xref: Beilstein:1907337 "Beilstein Registry Number" xref: ChemIDplus:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C07075 "KEGG COMPOUND" xref: NIST Chemistry WebBook:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:58-89-9 "CAS Registry Number" relationship: has_role CHEBI:38999 is_a: CHEBI:23457 relationship: has_role CHEBI:33288 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:38706 is_a: CHEBI:24536 [Term] id: CHEBI:39095 name: delta-hexachlorocyclohexane def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "delta-benzene hexachloride" RELATED [ChemIDplus:] synonym: "delta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "delta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "delta-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:319-86-8 "CAS Registry Number" xref: ChEMBL:1314818 "ChEMBL COMPOUND" xref: ChemIDplus:319-86-8 "CAS Registry Number" xref: ChemIDplus:1907334 "Beilstein Registry Number" is_a: CHEBI:24536 [Term] id: CHEBI:39096 name: alpha-hexachlorocyclohexane def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "alpha-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "alpha-lindane" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hexachlorane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "alpha-BHC" RELATED [ChemIDplus:] synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [ChEBI:] synonym: "alpha-HCH" RELATED [NIST Chemistry WebBook:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-SHFUYGGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907336 "Beilstein Registry Number" xref: Gmelin:794031 "Gmelin Registry Number" xref: NIST Chemistry WebBook:319-84-6 "CAS Registry Number" xref: ChEMBL:1195259 "ChEMBL COMPOUND" xref: ChemIDplus:319-84-6 "CAS Registry Number" is_a: CHEBI:24536 [Term] id: CHEBI:39156 name: monochlorocyclohexane def: "A chlorocyclohexane that has formula C6H11Cl." [] synonym: "monochlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "cyclohexyl chloride" RELATED [ChemIDplus:] synonym: "Chlorzyklohexan" RELATED [ChEBI:] synonym: "Chlorcyclohexan" RELATED [ChEBI:] synonym: "chlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11Cl" RELATED FORMULA [ChEBI:] synonym: "ClC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNFUYWDGSFDHCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:542-18-7 "CAS Registry Number" xref: ChemIDplus:542-18-7 "CAS Registry Number" xref: Gmelin:49925 "Gmelin Registry Number" xref: ChemIDplus:1900796 "Beilstein Registry Number" is_a: CHEBI:39154 [Term] id: CHEBI:39482 name: chloroolefin is_a: CHEBI:23115 [Term] id: CHEBI:36387 name: chloroalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a chlorine atom." [] synonym: "chloroalkenes" RELATED [ChEBI:] is_a: CHEBI:39482 is_a: CHEBI:5610 [Term] id: CHEBI:23142 name: chloroethenes synonym: "chloroethylenes" RELATED [ChEBI:] is_a: CHEBI:36387 is_a: CHEBI:51316 [Term] id: CHEBI:18882 name: 1,2-dichloroethene def: "A chloroethene that has formula C2H2Cl2." [] synonym: "1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "1,2-Dichloraethen" RELATED [ChEBI:] synonym: "acetylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2Cl2" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cl)=C([H])Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1719345 "Beilstein Registry Number" xref: NIST Chemistry WebBook:540-59-0 "CAS Registry Number" xref: ChemIDplus:540-59-0 "CAS Registry Number" xref: Gmelin:100732 "Gmelin Registry Number" xref: ChEMBL:909444 "ChEMBL COMPOUND" is_a: CHEBI:23142 [Term] id: CHEBI:28805 name: cis-1,2-dichloroethene alt_id: CHEBI:18623 alt_id: CHEBI:10455 def: "A 1,2-dichloroethene that has formula C2H2Cl2." [] synonym: "cis-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "(Z)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "cis-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1071208 "Beilstein Registry Number" xref: NIST Chemistry WebBook:156-59-2 "CAS Registry Number" xref: ChEMBL:965012 "ChEMBL COMPOUND" xref: UM-BBD:c0357 "UM-BBD compID" xref: Gmelin:122694 "Gmelin Registry Number" xref: ChemIDplus:156-59-2 "CAS Registry Number" xref: KEGG COMPOUND:156-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C06792 "KEGG COMPOUND" is_a: CHEBI:18882 [Term] id: CHEBI:29027 name: trans-1,2-dichloroethene alt_id: CHEBI:10701 alt_id: CHEBI:18808 def: "A 1,2-dichloroethene that has formula C2H2Cl2." [] synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-trans-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-dichloroethylene" RELATED [ChemIDplus:] synonym: "trans-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "(E)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "trans-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1420761 "Beilstein Registry Number" xref: Gmelin:259701 "Gmelin Registry Number" xref: ChemIDplus:156-60-5 "CAS Registry Number" xref: NIST Chemistry WebBook:156-60-5 "CAS Registry Number" xref: ChEMBL:362232 "ChEMBL COMPOUND" xref: KEGG COMPOUND:540-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C06791 "KEGG COMPOUND" xref: UM-BBD:c0034 "UM-BBD compID" is_a: CHEBI:18882 [Term] id: CHEBI:17300 name: tetrachloroethene alt_id: CHEBI:9471 alt_id: CHEBI:26890 alt_id: CHEBI:15216 def: "A chlorocarbon that has formula C2Cl4." [] synonym: "perchloroethylene" RELATED [ChEBI:] synonym: "tetrachloroethylene" RELATED [ChEBI:] synonym: "tetrachlorethylene" RELATED [ChemIDplus:] synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "PERC" RELATED [NIST Chemistry WebBook:] synonym: "PERK" RELATED [ChemIDplus:] synonym: "Tetrachloraethen" RELATED [ChEBI:] synonym: "1,1,2,2-tetrachloroethylene" RELATED [UM-BBD:] synonym: "tetrachloroethylene" RELATED [ChemIDplus:] synonym: "ethylene tetrachloride" RELATED [ChemIDplus:] synonym: "PCE" RELATED [KEGG COMPOUND:] synonym: "Perchloroethylene" RELATED [KEGG COMPOUND:] synonym: "Tetrachloroethene" EXACT [KEGG COMPOUND:] synonym: "C2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2Cl4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=CYTYCFOTNPOANT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:127-18-4 "CAS Registry Number" xref: Gmelin:101142 "Gmelin Registry Number" xref: ChEMBL:290866 "ChEMBL COMPOUND" xref: Beilstein:1304635 "Beilstein Registry Number" xref: ChemIDplus:1361721 "Beilstein Registry Number" xref: KEGG COMPOUND:C06789 "KEGG COMPOUND" xref: KEGG COMPOUND:127-18-4 "CAS Registry Number" xref: ChemIDplus:127-18-4 "CAS Registry Number" xref: UM-BBD:c0004 "UM-BBD compID" is_a: CHEBI:39226 is_a: CHEBI:23142 [Term] id: CHEBI:16602 name: trichloroethene alt_id: CHEBI:15257 alt_id: CHEBI:27099 alt_id: CHEBI:9686 def: "A chloroethene that has formula C2HCl3." [] synonym: "acetylene trichloride" RELATED [UM-BBD:] synonym: "Trichloraethylen" RELATED [ChEBI:] synonym: "trichlorethylene" RELATED [ChEBI:] synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroethylenum" RELATED [ChemIDplus:] synonym: "trichloraethylenum pro narcosi" RELATED [ChEBI:] synonym: "ethylene trichloride" RELATED [UM-BBD:] synonym: "1,1-dichloro-2-chloroethylene" RELATED [ChemIDplus:] synonym: "Narcogen" RELATED [NIST Chemistry WebBook:] synonym: "ethinyl trichloride" RELATED [UM-BBD:] synonym: "triciene" RELATED [UM-BBD:] synonym: "Trichloraethen" RELATED [ChEBI:] synonym: "trichloroethylene" RELATED [ChEBI:] synonym: "Trichloroethylene" RELATED [KEGG COMPOUND:] synonym: "Trichloroethene" EXACT [KEGG COMPOUND:] synonym: "TCE" RELATED [KEGG COMPOUND:] synonym: "C2HCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1736782 "Beilstein Registry Number" xref: Gmelin:184631 "Gmelin Registry Number" xref: ChemIDplus:79-01-6 "CAS Registry Number" xref: ChEMBL:116971 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:79-01-6 "CAS Registry Number" xref: UM-BBD:c0009 "UM-BBD compID" xref: KEGG COMPOUND:79-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C06790 "KEGG COMPOUND" relationship: has_role CHEBI:38870 is_a: CHEBI:23142 [Term] id: CHEBI:34031 name: 1,1-dichloroethene def: "A chloroethene that has formula C2H2Cl2." [] synonym: "Vinylidene chloride" RELATED [KEGG COMPOUND:] synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylidene dichloride" RELATED [ChemIDplus:] synonym: "1,1-Dichloroethylene" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100784 "Gmelin Registry Number" xref: KEGG COMPOUND:C14039 "KEGG COMPOUND" xref: ChEMBL:362231 "ChEMBL COMPOUND" xref: ChemIDplus:75-35-4 "CAS Registry Number" xref: KEGG COMPOUND:75-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:75-35-4 "CAS Registry Number" xref: Beilstein:1733365 "Beilstein Registry Number" is_a: CHEBI:23142 [Term] id: CHEBI:28509 name: chloroethene alt_id: CHEBI:9990 alt_id: CHEBI:27293 def: "A monohaloethene that has formula C2H3Cl." [] synonym: "chlorure de vinyle" RELATED [ChemIDplus:] synonym: "monovinyl chloride" RELATED [ChemIDplus:] synonym: "monochloroethene" RELATED [ChemIDplus:] synonym: "monochloroethylene" RELATED [ChemIDplus:] synonym: "cloroetileno" RELATED [ChEBI:] synonym: "Vinylchlorid" RELATED [ChemIDplus:] synonym: "VC" RELATED [UM-BBD:] synonym: "cloruro de vinilo" RELATED [ChEBI:] synonym: "ethylene monochloride" RELATED [ChemIDplus:] synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroethylene" RELATED [KEGG COMPOUND:] synonym: "Vinyl chloride" RELATED [KEGG COMPOUND:] synonym: "C2H3Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-01-4 "CAS Registry Number" xref: Beilstein:1731576 "Beilstein Registry Number" xref: Gmelin:100541 "Gmelin Registry Number" xref: ChemIDplus:75-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C06793 "KEGG COMPOUND" xref: KEGG COMPOUND:75-01-4 "CAS Registry Number" xref: UM-BBD:c0358 "UM-BBD compID" is_a: CHEBI:23142 is_a: CHEBI:51313 [Term] id: CHEBI:3641 name: chlorotrianisene def: "A chloroalkene that has formula C23H21ClO3." [] synonym: "Chlortrianisestrol" RELATED [DrugBank:] synonym: "clorotrianiseno" RELATED INN [ChEBI:] synonym: "Chlorestrolo" RELATED [DrugBank:] synonym: "Chloortrianisestrol" RELATED [DrugBank:] synonym: "Chlorotrianisine" RELATED [DrugBank:] synonym: "Chlortrianizen" RELATED [DrugBank:] synonym: "Chlortrianisoestrolum" RELATED [DrugBank:] synonym: "chlorotrianisene" RELATED INN [ChEBI:] synonym: "Chlortrianisen" RELATED [DrugBank:] synonym: "chlorotrianisene" RELATED INN [ChEBI:] synonym: "Chlorotrianizen" RELATED [DrugBank:] synonym: "chlorotrianisenum" RELATED INN [ChEBI:] synonym: "1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H21ClO3" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFPSDSIWYFKGBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774712 "ChEMBL COMPOUND" xref: Patent:US2430891 "Patent" xref: Wikipedia:Chlorotrianisene "Wikipedia" xref: KEGG DRUG:D00269 "KEGG DRUG" xref: ChemIDplus:569-57-3 "CAS Registry Number" xref: Beilstein:1891845 "Beilstein Registry Number" xref: DrugBank:DB00269 "DrugBank" xref: Patent:GB561508 "Patent" relationship: has_role CHEBI:50739 is_a: CHEBI:36387 relationship: has_role CHEBI:35610 relationship: has_parent_hydride CHEBI:26775 [Term] id: CHEBI:39481 name: chloroprene def: "A chloroolefin that has formula C4H5Cl." [] synonym: "chloroprene" EXACT [ChemIDplus:] synonym: "2-Chlor-1,3-butadien" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorobutadiene" RELATED [ChemIDplus:] synonym: "2-chloro-1,3-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "C4H5Cl" RELATED FORMULA [ChEBI:] synonym: "ClC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:126-99-8 "CAS Registry Number" xref: ChEMBL:659177 "ChEMBL COMPOUND" xref: Beilstein:741875 "Beilstein Registry Number" xref: Gmelin:277888 "Gmelin Registry Number" xref: ChemIDplus:126-99-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:39478 is_a: CHEBI:39482 [Term] id: CHEBI:24469 name: haloalkane def: "A compound derived from an alkane by replacing a hydrogen atom with a halogen atom." [] synonym: "alkyl halides" RELATED [ChEBI:] synonym: "haloalkanes" RELATED [ChEBI:] synonym: "alkyl halide" RELATED [ChEBI:] is_a: CHEBI:24472 [Term] id: CHEBI:24067 name: fluoroalkane synonym: "fluoroalkane" EXACT [ChEBI:] synonym: "fluoroalkanes" RELATED [ChEBI:] is_a: CHEBI:24469 is_a: CHEBI:37143 [Term] id: CHEBI:32905 name: hexafluoroethane def: "A fluoroalkane that has formula C2F6." [] synonym: "hexafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoroethane" RELATED [ChemIDplus:] synonym: "1,1,1,2,2,2-hexafluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2F6" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76-16-4 "CAS Registry Number" xref: Gmelin:82467 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76-16-4 "CAS Registry Number" xref: ChEMBL:290835 "ChEMBL COMPOUND" xref: ChemIDplus:1740328 "Beilstein Registry Number" is_a: CHEBI:24067 is_a: CHEBI:38824 [Term] id: CHEBI:38810 name: bis(perfluorobutyl)ethene def: "A fluoroalkane that has formula C10H2F18." [] synonym: "bis-perfluorobutylethene" RELATED [ChemIDplus:] synonym: "Bis(perfluorobutyl)ethene" EXACT [ChemIDplus:] synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "F44E" RELATED [ChemIDplus:] synonym: "bis-perfluorobutylethylene" RELATED [ChemIDplus:] synonym: "Therox" RELATED [ChemIDplus:] synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene" RELATED [ChemIDplus:] synonym: "bis(F-butyl)ethene" RELATED [ChemIDplus:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOCDJTVKIHJDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2026717 "Beilstein Registry Number" xref: ChemIDplus:84551-43-9 "CAS Registry Number" is_a: CHEBI:24067 relationship: has_role CHEBI:38849 [Term] id: CHEBI:46753 name: (E)-bis(perfluorobutyl)ethene def: "A bis(perfluorobutyl)ethene that has formula C10H2F18." [] synonym: "(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOCDJTVKIHJDC-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4591242 "Beilstein Registry Number" is_a: CHEBI:38810 [Term] id: CHEBI:19044 name: 1-haloalkanes is_a: CHEBI:24469 [Term] id: CHEBI:5615 name: halothane def: "A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position." [] synonym: "bromochlorotrifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "Rhodialothan" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "Narcotane" RELATED [ChemIDplus:] synonym: "Phthorothanum" RELATED [ChemIDplus:] synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "Halothane" EXACT [KEGG COMPOUND:] synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "Fluothane" RELATED [NIST Chemistry WebBook:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HBrClF3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Br)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:151-67-7 "CAS Registry Number" xref: Beilstein:1736947 "Beilstein Registry Number" xref: KEGG COMPOUND:C07515 "KEGG COMPOUND" xref: ChemIDplus:151-67-7 "CAS Registry Number" xref: Gmelin:793752 "Gmelin Registry Number" xref: CiteXplore:7519986 "PubMed citation" xref: ChEMBL:185649 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:151-67-7 "CAS Registry Number" xref: Wikipedia:Halothane "Wikipedia" is_a: CHEBI:24469 relationship: has_role CHEBI:38870 [Term] id: CHEBI:49646 name: (R)-halothane alt_id: CHEBI:32895 alt_id: CHEBI:49645 def: "A halothane that has formula C2HBrClF3." [] synonym: "(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE" RELATED [PDBeChem:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-SFOWXEAESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9997985 "Beilstein Registry Number" xref: PDBeChem:HLT "PDBeChem" is_a: CHEBI:5615 relationship: is_enantiomer_of CHEBI:36065 [Term] id: CHEBI:36065 name: (S)-halothane def: "A halothane that has formula C2HBrClF3." [] synonym: "(2S)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9999460 "Beilstein Registry Number" is_a: CHEBI:5615 relationship: is_enantiomer_of CHEBI:49646 [Term] id: CHEBI:37757 name: iodoalkane synonym: "alkyl iodides" RELATED [ChEBI:] synonym: "alkyl iodide" RELATED [ChEBI:] synonym: "iodoalkanes" RELATED [ChEBI:] synonym: "iodoalkane" EXACT [ChEBI:] is_a: CHEBI:24469 [Term] id: CHEBI:50887 name: haloarene def: "A compound derived from an arene by replacing a hydrogen atom with a halogen atom." [] synonym: "haloarenes" RELATED [ChEBI:] synonym: "aryl halide" RELATED [ChEBI:] synonym: "aryl halides" RELATED [ChEBI:] is_a: CHEBI:24472 [Term] id: CHEBI:50888 name: fluoroarene def: "A compound derived from an arene by replacing a hydrogen atom with a fluorine atom." [] synonym: "fluoroarenes" RELATED [ChEBI:] synonym: "aryl fluoride" RELATED [ChEBI:] synonym: "aryl fluorides" RELATED [ChEBI:] is_a: CHEBI:50887 [Term] id: CHEBI:50891 name: iodoarene def: "A compound derived from an arene by replacing a hydrogen atom with a iodine atom." [] synonym: "iodoarenes" RELATED [ChEBI:] synonym: "aryl iodide" RELATED [ChEBI:] synonym: "aryl iodides" RELATED [ChEBI:] is_a: CHEBI:50887 [Term] id: CHEBI:50892 name: iodohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with an iodine atom." [] synonym: "iodohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 is_a: CHEBI:37142 [Term] id: CHEBI:46695 name: fluorohydrocarbon def: "A compound derived from a hydrocarbon by replacing one or more hydrogen atoms with fluorine atoms." [] synonym: "HFC" RELATED [ChEBI:] synonym: "fluorohydrocarbons" RELATED [ChEBI:] synonym: "Fluorkohlenwasserstoffe" RELATED [ChEBI:] synonym: "FKW" RELATED [ChEBI:] is_a: CHEBI:37143 is_a: CHEBI:24472 [Term] id: CHEBI:39044 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A fluorohydrocarbon that has formula C18H23F13." [] synonym: "F6H10E" RELATED [ChEBI:] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:38828 is_a: CHEBI:46695 relationship: has_parent_hydride CHEBI:46696 [Term] id: CHEBI:46693 name: (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." [] synonym: "(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5310296 "Beilstein Registry Number" is_a: CHEBI:39044 relationship: has_parent_hydride CHEBI:46697 [Term] id: CHEBI:46694 name: (Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." [] synonym: "(7Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4825527 "Beilstein Registry Number" is_a: CHEBI:39044 relationship: has_parent_hydride CHEBI:46698 [Term] id: CHEBI:5610 name: haloalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a halogen atom." [] synonym: "haloalkenes" RELATED [ChEBI:] synonym: "Haloalkene" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01706 "KEGG COMPOUND" is_a: CHEBI:24472 [Term] id: CHEBI:51316 name: haloethene def: "A compound derived from ethene by replacing one or more hydrogen atoms with halogen atoms." [] synonym: "haloethene" EXACT [ChEBI:] synonym: "haloethenes" RELATED [ChEBI:] is_a: CHEBI:5610 relationship: has_parent_hydride CHEBI:18153 [Term] id: CHEBI:51313 name: monohaloethene def: "A haloethene in which only one of the hydrogen atoms in ethene is replaced by a halogen atom." [] synonym: "haloethene" RELATED [ChEBI:] synonym: "vinyl halides" RELATED [ChEBI:] synonym: "vinyl halide" RELATED [ChEBI:] synonym: "monohaloethenes" RELATED [ChEBI:] is_a: CHEBI:51316 [Term] id: CHEBI:51314 name: fluoroethene def: "A monohaloethene that has formula C2H3F." [] synonym: "fluoroethylene" RELATED [ChemIDplus:] synonym: "monofluoroethylene" RELATED [NIST Chemistry WebBook:] synonym: "monofluoroethene" RELATED [ChemIDplus:] synonym: "vinyl fluoride" RELATED [ChemIDplus:] synonym: "fluoroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-fluoroethylene" RELATED [NIST Chemistry WebBook:] synonym: "C2H3F" RELATED FORMULA [ChEBI:] synonym: "FC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3F/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130238 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-02-5 "CAS Registry Number" xref: ChemIDplus:75-02-5 "CAS Registry Number" xref: ChemIDplus:1731574 "Beilstein Registry Number" is_a: CHEBI:51313 [Term] id: CHEBI:51315 name: iodoethene def: "A monohaloethene that has formula C2H3I." [] synonym: "1-iodoethylene" RELATED [NIST Chemistry WebBook:] synonym: "iodoethene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl iodide" RELATED [ChemIDplus:] synonym: "iodoethylene" RELATED [ChemIDplus:] synonym: "C2H3I" RELATED FORMULA [ChEBI:] synonym: "IC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3I/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHXZPUGJZVBLGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:593-66-8 "CAS Registry Number" xref: Beilstein:1731578 "Beilstein Registry Number" xref: Gmelin:793466 "Gmelin Registry Number" xref: ChemIDplus:593-66-8 "CAS Registry Number" is_a: CHEBI:51313 [Term] id: CHEBI:33248 name: hydrocarbyl group def: "A univalent group formed by removing a hydrogen atom from a hydrocarbon." [] synonym: "grupos hidrocarbilo" RELATED [IUPAC:] synonym: "grupo hidrocarbilo" RELATED [IUPAC:] synonym: "hydrocarbyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe hydrocarbyle" RELATED [IUPAC:] synonym: "hydrocarbyl group" EXACT [IUPAC:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:24632 [Term] id: CHEBI:33338 name: aryl group def: "A group derived from an arene by removal of a hydrogen atom from a ring carbon atom." [] synonym: "groupe aryle" RELATED [IUPAC:] synonym: "Arylgruppe" RELATED [ChEBI:] synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "grupos arilo" RELATED [IUPAC:] is_a: CHEBI:33248 relationship: is_substituent_group_from CHEBI:33658 [Term] id: CHEBI:30396 name: phenyl group synonym: "benzenido" EXACT IUPAC_NAME [IUPAC:] synonym: "Ph" RELATED [IUPAC:] synonym: "-C6H5" RELATED [ChEBI:] synonym: "C6H5-" RELATED [IUPAC:] synonym: "phenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33338 [Term] id: CHEBI:35447 name: biphenyl-4-yl group synonym: "1,1'-biphenyl-4-yl" RELATED [ChEBI:] synonym: "biphenyl-4-yl" RELATED [ChEBI:] synonym: "[1,1'-biphenyl]-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylphenyl" RELATED [IUPAC:] synonym: "C12H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17097 is_a: CHEBI:33338 [Term] id: CHEBI:51140 name: naphthyl group synonym: "naphthalenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33338 [Term] id: CHEBI:51138 name: 1-naphthyl group synonym: "naphthalen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51140 [Term] id: CHEBI:51139 name: 2-naphthyl group synonym: "naphthalen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51140 [Term] id: CHEBI:52363 name: naphthyl ketone is_a: CHEBI:17087 relationship: has_part CHEBI:51140 [Term] id: CHEBI:52364 name: 2-acetylnaphthalene def: "A naphthyl ketone that has formula C12H10O." [] synonym: "1-(naphthalen-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 2-naphthyl ketone" RELATED [ChemIDplus:] synonym: "beta-acetonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "2-Naphthyl methyl ketone" RELATED [ChemIDplus:] synonym: "2-Acetonaphthone" RELATED [ChemIDplus:] synonym: "beta-acetonaphthone" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAYZAUNJMRRIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:93-08-3 "CAS Registry Number" xref: ChemIDplus:93-08-3 "CAS Registry Number" xref: Beilstein:744965 "Beilstein Registry Number" is_a: CHEBI:52363 [Term] id: CHEBI:51669 name: pyrenyl group synonym: "pyrene group" RELATED [ChEBI:] synonym: "pyrenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pyryl group" RELATED [ChEBI:] synonym: "C16H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:33338 [Term] id: CHEBI:51670 name: pyren-1-yl group synonym: "pyren-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51669 [Term] id: CHEBI:51671 name: pyren-2-yl group synonym: "pyren-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51669 [Term] id: CHEBI:51672 name: pyren-4-yl group synonym: "pyren-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51669 [Term] id: CHEBI:52553 name: tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom." [] synonym: "methylphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33338 [Term] id: CHEBI:52556 name: p-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 4-position." [] synonym: "para-tolyl group" RELATED [SUBMITTER:] synonym: "4-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tolyl group" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:52553 [Term] id: CHEBI:52555 name: m-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 3-position." [] synonym: "meta-tolyl group" RELATED [SUBMITTER:] synonym: "3-tolyl group" RELATED [ChEBI:] synonym: "3-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:52553 [Term] id: CHEBI:52554 name: o-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 2-position." [] synonym: "2-tolyl group" RELATED [ChEBI:] synonym: "ortho-tolyl group" RELATED [SUBMITTER:] synonym: "2-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:52553 [Term] id: CHEBI:33441 name: cycloalkyl group def: "A univalent group derived from cycloalkane by removal of a hydrogen atom from a ring carbon atom." [] synonym: "groupe cycloalkyle" RELATED [IUPAC:] synonym: "cycloalkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkyl group" EXACT [IUPAC:] is_a: CHEBI:33248 relationship: is_substituent_group_from CHEBI:23453 [Term] id: CHEBI:30376 name: cyclobutyl group synonym: "cyclobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutanido" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 [Term] id: CHEBI:30364 name: cyclopropyl group synonym: "cyclopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropanido" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 relationship: is_substituent_group_from CHEBI:30365 [Term] id: CHEBI:52552 name: cyclohexyl group def: "A cycloalkyl group that contains exactly six carbon atoms." [] synonym: "cyclohexyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 [Term] id: CHEBI:52880 name: cyclopentyl group def: "A cycloalkyl group that contains exactly five carbon atoms." [] synonym: "cyclopentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 [Term] id: CHEBI:37614 name: alkenyl group def: "A monovalent group -CnH2n-1 formed from an alkene by removal of one hydrogen atoms from any carbon atom." [] synonym: "alkenyl groups" RELATED [ChEBI:] relationship: is_substituent_group_from CHEBI:32878 is_a: CHEBI:33248 [Term] id: CHEBI:25670 name: oleyl group synonym: "(9Z)-octadec-9-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "Z-octadec-9-enyl group" RELATED [ChEBI:] synonym: "C18H35" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37604 is_a: CHEBI:37614 [Term] id: CHEBI:30361 name: allyl group synonym: "CH2=CH-CH2-" RELATED [IUPAC:] synonym: "prop-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "allyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-CH=CH2" RELATED [ChEBI:] synonym: "prop-2-en-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16052 is_a: CHEBI:37614 [Term] id: CHEBI:30354 name: isopropenyl group synonym: "1-methylethen-1-yl" RELATED [IUPAC:] synonym: "isopropenyl" RELATED [IUPAC:] synonym: "CH2=C(CH3)-" RELATED [IUPAC:] synonym: "-C(CH3)=CH2" RELATED [ChEBI:] synonym: "prop-1-en-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:37614 relationship: is_substituent_group_from CHEBI:16052 [Term] id: CHEBI:37603 name: vinyl group synonym: "ethenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl" RELATED [IUPAC:] synonym: "CH2=CH-" RELATED [IUPAC:] synonym: "C2H3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33477 is_a: CHEBI:37614 relationship: is_substituent_group_from CHEBI:18153 [Term] id: CHEBI:55445 name: vinylferrocene def: "Ferrocene substituted on one of the cyclopentadienyl rings by a vinyl group." [] synonym: "ethenylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12Fe" RELATED FORMULA [ChEBI:] synonym: "C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPVTGDQYVLJHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1271-51-8 "CAS Registry Number" xref: ChemIDplus:1271-51-8 "CAS Registry Number" is_a: CHEBI:51005 relationship: has_part CHEBI:37603 [Term] id: CHEBI:26248 name: prenyl group synonym: "3-methyl-2-butenyl group" RELATED [ChEBI:] synonym: "3-methylbut-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylallyl" RELATED [ChEBI:] synonym: "gamma,gamma-dimethylallyl" RELATED [ChEBI:] synonym: "C5H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:26249 is_a: CHEBI:37614 [Term] id: CHEBI:26126 name: phytyl group synonym: "(E)-(7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl group" RELATED [ChEBI:] synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39" RELATED FORMULA [ChEBI:] is_a: CHEBI:37614 [Term] id: CHEBI:26249 name: prenyl groups is_a: CHEBI:33248 [Term] id: CHEBI:26201 name: polyprenyl group is_a: CHEBI:26249 [Term] id: CHEBI:24017 name: farnesyl group synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl" RELATED [ChEBI:] synonym: "C15H25" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:24224 name: geranyl group synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-yl group" RELATED [ChEBI:] synonym: "C10H17" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:24231 name: geranylgeranyl group synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl group" RELATED [ChEBI:] synonym: "C20H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:26541 name: retinyl group synonym: "retinyl" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29" RELATED FORMULA [ChEBI:] is_a: CHEBI:26249 [Term] id: CHEBI:48078 name: adamantan-2-yl group synonym: "2-adamantyl" RELATED [IUPAC:] synonym: "adamantan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:40519 is_a: CHEBI:33248 [Term] id: CHEBI:48886 name: cycloalkenyl group is_a: CHEBI:33248 [Term] id: CHEBI:48885 name: campholenic cyclohexenyl group synonym: "(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl" RELATED [ChEBI:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21" RELATED FORMULA [ChEBI:] is_a: CHEBI:48886 [Term] id: CHEBI:51710 name: cycloalkadienyl group is_a: CHEBI:33247 is_a: CHEBI:33248 [Term] id: CHEBI:30663 name: cyclopentadienyl group synonym: "Cp" RELATED [IUPAC:] synonym: "cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5-" RELATED [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30664 is_a: CHEBI:51710 [Term] id: CHEBI:36763 name: eta(5)-cyclopentadienyl group synonym: "eta(5)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-Cp" RELATED [ChEBI:] synonym: "eta(5)-C5H5" RELATED [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:30663 [Term] id: CHEBI:36764 name: eta(1)-cyclopentadienyl group synonym: "cyclopenta-2,4-dien-1-yl" RELATED [IUPAC:] synonym: "cyclopenta-2,4-dien-1-yl-kappaC(1)" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(1)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:30663 is_a: CHEBI:51711 [Term] id: CHEBI:51711 name: eta(1)-cycloalkadienyl group is_a: CHEBI:51710 [Term] id: CHEBI:51722 name: pentamethyl-eta(1)-cyclopentadienyl group is_a: CHEBI:51717 is_a: CHEBI:51711 [Term] id: CHEBI:51724 name: eta(1)-cyclohexa-2,4-dien-1-yl group synonym: "eta(1)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51714 is_a: CHEBI:51711 [Term] id: CHEBI:51725 name: eta(1)-cyclohexa-2,5-dien-1-yl group synonym: "eta(1)-cyclohexa-2,5-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51715 is_a: CHEBI:51711 [Term] id: CHEBI:51713 name: cyclohexadienyl group is_a: CHEBI:51710 [Term] id: CHEBI:51714 name: cyclohexa-1,3-dienyl group synonym: "cyclohexa-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51713 [Term] id: CHEBI:51716 name: eta(5)-cyclohexa-2,4-dien-1-yl group synonym: "eta(5)-cyclohexadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51714 [Term] id: CHEBI:51715 name: cyclohexa-1,4-dienyl group is_a: CHEBI:51713 [Term] id: CHEBI:51717 name: pentamethylcyclopentadienyl group synonym: "1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:51710 [Term] id: CHEBI:51719 name: pentamethyl-eta(5)-cyclopentadienyl group is_a: CHEBI:51717 [Term] id: CHEBI:51726 name: cycloalkatrienyl group synonym: "cycloalkatrienyl groups" RELATED [ChEBI:] is_a: CHEBI:33248 [Term] id: CHEBI:51727 name: cycloheptatrienyl group synonym: "cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51726 [Term] id: CHEBI:51728 name: cyclohepta-2,4,6-trienyl group synonym: "cyclohepta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohepta-1,3,5-trienyl" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51727 relationship: is_substituent_group_from CHEBI:37519 [Term] id: CHEBI:51729 name: eta(1)-cyclohepta-2,4,6-trienyl group synonym: "eta(1)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51728 [Term] id: CHEBI:51730 name: eta(7)-cyclohepta-2,4,6-trienyl group synonym: "eta(7)-tropyl" RELATED [IUPAC:] synonym: "eta(7)-cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:51728 [Term] id: CHEBI:51734 name: cyclooctatrienyl group is_a: CHEBI:51726 [Term] id: CHEBI:51735 name: cycloocta-2,4,6-trienyl group synonym: "cycloocta-1,3,5-trienyl" RELATED [ChEBI:] synonym: "cycloocta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51734 relationship: is_substituent_group_from CHEBI:37891 [Term] id: CHEBI:51736 name: eta(7)-cycloocta-2,4,6-trienyl group synonym: "eta(7)-homotropyl" RELATED [IUPAC:] synonym: "eta(7)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-cyclooctatrienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51735 [Term] id: CHEBI:51741 name: eta(1)-cycloocta-2,4,6-trienyl group synonym: "eta(1)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:51735 [Term] id: CHEBI:52341 name: trityl group synonym: "triphenylmethyl" RELATED [ChEBI:] synonym: "triphenylmethyl group" RELATED [ChEBI:] synonym: "trityl" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:33248 [Term] id: CHEBI:52917 name: C60 fullerene group def: "A group derived from C60 fullerene by saturation of a double bond." [] synonym: "C60 group" RELATED [SUBMITTER:] synonym: "C60 moiety" RELATED [SUBMITTER:] synonym: "C60H" RELATED FORMULA [ChEBI:] is_a: CHEBI:33248 [Term] id: CHEBI:33473 name: hydrocarbylidene group def: "A divalent group, R2C=, formed by removing two hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a double bond." [] synonym: "hydrocarbylidene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "grupo hidrocarbilideno" RELATED [IUPAC:] synonym: "R2C=" RELATED [IUPAC:] synonym: "grupos hidrocarbilideno" RELATED [IUPAC:] synonym: "hydrocarbylidene group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe hydrocarbylidene" RELATED [IUPAC:] relationship: is_substituent_group_from CHEBI:24632 is_a: CHEBI:51422 [Term] id: CHEBI:33333 name: alkylidene group def: "A divalent group formed from an alkane by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] synonym: "groupe alkylidene" RELATED [IUPAC:] synonym: "alkylidene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "grupos alquilideno" RELATED [IUPAC:] synonym: "alkylidene group" EXACT IUPAC_NAME [IUPAC:] synonym: "grupo alquilideno" RELATED [IUPAC:] is_a: CHEBI:33473 [Term] id: CHEBI:29858 name: isopropylidene group synonym: "=C(CH3)2" RELATED [ChEBI:] synonym: "isopropylidene" RELATED [IUPAC:] synonym: "=CMe2" RELATED [ChEBI:] synonym: "propan-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2C=" RELATED [IUPAC:] synonym: "C3H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 [Term] id: CHEBI:29856 name: allenylidene group synonym: "allenylidene" RELATED [IUPAC:] synonym: "propa-1,2-dienylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=C=C=CH2" RELATED [IUPAC:] synonym: "C3H2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33473 relationship: is_substituent_group_from CHEBI:37601 [Term] id: CHEBI:22321 name: alkenylidene group def: "A divalent group =CnH2n-2 formed from an alkene by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] synonym: "alkenylidene groups" RELATED [ChEBI:] is_a: CHEBI:33473 [Term] id: CHEBI:29854 name: ethenylidene group synonym: "vinylidene" RELATED [IUPAC:] synonym: "CH2=C=" RELATED [IUPAC:] synonym: "=C=CH2" RELATED [IUPAC:] synonym: "ethenylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22321 relationship: is_substituent_group_from CHEBI:18153 [Term] id: CHEBI:48553 name: allylidene group alt_id: CHEBI:48084 alt_id: CHEBI:29855 synonym: "CH2=CH-CH=" RELATED [IUPAC:] synonym: "allylidene" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=CH-CH=CH2" RELATED [IUPAC:] synonym: "prop-2-enylidene" RELATED [IUPAC:] synonym: "C3H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22321 relationship: is_substituent_group_from CHEBI:16052 [Term] id: CHEBI:29857 name: benzylidene group synonym: "=CHPh" RELATED [IUPAC:] synonym: "benzylidene" RELATED [IUPAC:] synonym: "phenylmethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33473 [Term] id: CHEBI:33641 name: olefin def: "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes." [] synonym: "olefin" EXACT IUPAC_NAME [IUPAC:] synonym: "olefins" EXACT IUPAC_NAME [IUPAC:] synonym: "olefins" RELATED [ChEBI:] is_a: CHEBI:24632 [Term] id: CHEBI:33642 name: cyclic olefin def: "The inclusive term for any cyclic hydrocarbon having any number of double bonds." [] synonym: "cyclic olefins" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic olefin" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33641 is_a: CHEBI:33654 [Term] id: CHEBI:35714 name: polycyclic olefin def: "A polycyclic hydrocarbon having any number of double bonds." [] synonym: "polycyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33666 is_a: CHEBI:33642 [Term] id: CHEBI:38694 name: bicyclo[3.2.0]hepta-2,6-diene def: "A polycyclic olefin that has formula C7H8." [] synonym: "Bicyclo(3.2.0)hepta-2,6-diene" RELATED [ChemIDplus:] synonym: "bicyclo[3.2.0]hepta-2,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2C=CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZWQRDVVVKIYLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2422-86-8 "CAS Registry Number" xref: Beilstein:2037021 "Beilstein Registry Number" xref: ChemIDplus:2422-86-8 "CAS Registry Number" is_a: CHEBI:35714 is_a: CHEBI:35428 [Term] id: CHEBI:10440 name: (-)-beta-santalene def: "A sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer)." [] synonym: "(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane" RELATED [ChEBI:] synonym: "(-)-beta-santalene" EXACT [UniProt:] synonym: "(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Santalene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGBNIHXXFQBCPU-ILXRZTDVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3126764 "Reaxys Registry Number" xref: ChemIDplus:511-59-1 "CAS Registry Number" xref: CiteXplore:4796661 "PubMed citation" xref: KEGG COMPOUND:C09718 "KEGG COMPOUND" xref: KEGG COMPOUND:511-59-1 "CAS Registry Number" xref: MetaCyc:CPD-11378 "MetaCyc" xref: Patent:WO2010067309 "Patent" is_a: CHEBI:35189 is_a: CHEBI:35990 is_a: CHEBI:36785 is_a: CHEBI:35714 relationship: has_role CHEBI:26619 [Term] id: CHEBI:10216 name: cedr-8-ene def: "A sesquiterpene that is cedrane which has a double bond between positions 8 and 9." [] synonym: "(-)-alpha-cedrene" RELATED [UniProt:] synonym: "alpha-cedrene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene" RELATED [IUPAC:] synonym: "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "cedr-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-cedrene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC=C(C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:469-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:469-61-4 "CAS Registry Number" xref: ChemIDplus:3196861 "Beilstein Registry Number" xref: Reaxys:2207578 "Reaxys Registry Number" xref: KEGG COMPOUND:469-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C09630 "KEGG COMPOUND" xref: Beilstein:2207578 "Beilstein Registry Number" xref: CiteXplore:16348930 "PubMed citation" xref: CiteXplore:20175559 "PubMed citation" xref: CiteXplore:20201526 "PubMed citation" xref: Patent:US5302522 "Patent" xref: MetaCyc:CPD-8776 "MetaCyc" relationship: has_parent_hydride CHEBI:36530 is_a: CHEBI:35189 is_a: CHEBI:35990 is_a: CHEBI:35714 relationship: has_role CHEBI:26619 [Term] id: CHEBI:62753 name: alpha-longipinene def: "A bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10." [] synonym: "alpha-longipinene" EXACT [UniProt:] synonym: "2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3,7,9-tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC2C3C1C2(C)CCCC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HICYDYJTCDBHMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5989-08-2 "CAS Registry Number" xref: CiteXplore:19967999 "PubMed citation" xref: CiteXplore:IND43748411 "Agricola citation" xref: CiteXplore:15310829 "PubMed citation" xref: Reaxys:2207565 "Reaxys Registry Number" xref: MetaCyc:CPD-8762 "MetaCyc" xref: CiteXplore:18493792 "PubMed citation" xref: CiteXplore:IND43834392 "Agricola citation" xref: CiteXplore:IND43924218 "Agricola citation" is_a: CHEBI:35990 is_a: CHEBI:35714 is_a: CHEBI:35189 [Term] id: CHEBI:62752 name: (+)-alpha-longipinene def: "The (1R,2S,7R,8R)-enantiomer of alpha-longipinene." [] synonym: "(+)-alpha-longipinene" EXACT [UniProt:] synonym: "(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-longipinene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C(C)[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HICYDYJTCDBHMZ-COMQUAJESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15310829 "PubMed citation" xref: CiteXplore:18493792 "PubMed citation" xref: Reaxys:5329979 "Reaxys Registry Number" xref: CiteXplore:20431243 "PubMed citation" is_a: CHEBI:62753 relationship: has_role CHEBI:26619 relationship: is_enantiomer_of CHEBI:62751 [Term] id: CHEBI:62751 name: (-)-alpha-longipinene def: "The (1S,2R,7S,8S)-enantiomer of alpha-longipinene." [] synonym: "(1S,2R,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-longipinene" EXACT [UniProt:] synonym: "alpha-longipinene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC=C(C)[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HICYDYJTCDBHMZ-SFDCQRBFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15310829 "PubMed citation" xref: CiteXplore:18493792 "PubMed citation" xref: Reaxys:7005000 "Reaxys Registry Number" relationship: has_role CHEBI:26619 is_a: CHEBI:62753 relationship: is_enantiomer_of CHEBI:62752 [Term] id: CHEBI:62755 name: alpha-bergamotene def: "A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group." [] synonym: "2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC1(C)C2CC=C(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMBFCQPIMVLNIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35990 is_a: CHEBI:35189 is_a: CHEBI:35714 [Term] id: CHEBI:61679 name: (-)-endo-alpha-bergamotene def: "An alpha-bergamotene that has (S,S,S)-configuration." [] synonym: "(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-endo-alpha-bergamotene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMBFCQPIMVLNIU-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19155349 "PubMed citation" xref: Reaxys:5249539 "Reaxys Registry Number" is_a: CHEBI:62755 relationship: has_role CHEBI:26619 [Term] id: CHEBI:62756 name: (-)-exo-alpha-bergamotene def: "An alpha-bergamotene that has (1S,5S,6R)-configuration." [] synonym: "(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-exo-alpha-bergamotene" EXACT [UniProt:] synonym: "(-)-trans-alpha-bergamotene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMBFCQPIMVLNIU-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17662687 "PubMed citation" xref: Reaxys:2207726 "Reaxys Registry Number" xref: CiteXplore:16418295 "PubMed citation" is_a: CHEBI:62755 [Term] id: CHEBI:36403 name: monocyclic olefin def: "A monocyclic hydrocarbon having any number of double bonds." [] synonym: "monocyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33642 [Term] id: CHEBI:33643 name: cycloalkene def: "An unsaturated monocyclic hydrocarbon having one endocyclic double bond." [] synonym: "cycloalkene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 is_a: CHEBI:36403 [Term] id: CHEBI:36404 name: cyclohexene def: "A cycloalkene that has formula C6H10." [] synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyklohexen" RELATED [ChEBI:] synonym: "benzenetetrahydride" RELATED [ChemIDplus:] synonym: "benzene tetrahydride" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5,6-tetrahydrobenzene" RELATED [ChemIDplus:] synonym: "cyclohex-1-ene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "C6H10" RELATED FORMULA [ChEBI:] synonym: "C1CCC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:906737 "Beilstein Registry Number" xref: ChemIDplus:110-83-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-83-8 "CAS Registry Number" xref: Gmelin:1659 "Gmelin Registry Number" xref: ChEMBL:116862 "ChEMBL COMPOUND" is_a: CHEBI:33643 [Term] id: CHEBI:48951 name: cyclohexenone def: "The parent compound of the cyclohexenones, composed of cyclohexanone having one double bond in the ring." [] synonym: "cyclohexen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:36404 is_a: CHEBI:48953 [Term] id: CHEBI:15977 name: cyclohex-2-enone alt_id: CHEBI:4007 alt_id: CHEBI:23463 alt_id: CHEBI:14047 def: "A cyclohexenone having its C=C double bond at the 2-position." [] synonym: "cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxocyclohexene" RELATED [ChemIDplus:] synonym: "2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohex-2-enone" EXACT [KEGG COMPOUND:] synonym: "2-Cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "2-cyclohexen-1-one" RELATED [ChEBI:] synonym: "C6H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FWFSEYBSWVRWGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2792 "Gmelin Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: ChemIDplus:1280477 "Beilstein Registry Number" xref: Reaxys:1280477 "Reaxys Registry Number" xref: ChEMBL:963216 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:930-68-7 "CAS Registry Number" xref: KEGG COMPOUND:930-68-7 "CAS Registry Number" xref: KEGG COMPOUND:C02395 "KEGG COMPOUND" xref: ChemIDplus:930-68-7 "CAS Registry Number" is_a: CHEBI:48951 [Term] id: CHEBI:4077 name: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one def: "A cyclohexenone that has formula C6H8O5." [] synonym: "D-2,3-Diketo 4-deoxy-epi-inositol" RELATED [KEGG COMPOUND:] synonym: "(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "DKDI" RELATED [KEGG COMPOUND:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06891 "KEGG COMPOUND" xref: Beilstein:4987708 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15977 is_a: CHEBI:48953 relationship: is_tautomer_of CHEBI:28446 is_a: CHEBI:51689 relationship: is_conjugate_acid_of CHEBI:58691 [Term] id: CHEBI:16694 name: 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one alt_id: CHEBI:20532 alt_id: CHEBI:12098 alt_id: CHEBI:2046 def: "A cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position." [] synonym: "(5S,6S)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" RELATED [KEGG COMPOUND:] synonym: "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1CC=C(O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15977 relationship: is_conjugate_acid_of CHEBI:57864 is_a: CHEBI:3992 [Term] id: CHEBI:48952 name: cyclohex-3-enone def: "A cyclohexenone that has formula C6H8O." [] synonym: "cyclohex-3-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNLZLLDMKRKVEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:505485 "Gmelin Registry Number" xref: ChemIDplus:4096-34-8 "CAS Registry Number" xref: Beilstein:1852029 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4096-34-8 "CAS Registry Number" is_a: CHEBI:48951 [Term] id: CHEBI:49155 name: cyclopentene def: "A cycloalkene that has formula C5H8." [] synonym: "cyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Cyclopentene" RELATED [NIST Chemistry WebBook:] synonym: "C5H8" RELATED FORMULA [ChemIDplus:] synonym: "C1CC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:142-29-0 "CAS Registry Number" xref: ChEMBL:1260357 "ChEMBL COMPOUND" xref: Beilstein:635707 "Beilstein Registry Number" xref: ChemIDplus:142-29-0 "CAS Registry Number" is_a: CHEBI:33643 [Term] id: CHEBI:49154 name: 1,5,5-trimethylcyclopentene def: "A cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position." [] synonym: "1,1,2-Trimethylcyclopenta-2-ene" RELATED [ChemIDplus:] synonym: "1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "isolaurolene" RELATED [ChEBI:] synonym: "C8H14" RELATED FORMULA [ChEBI:] synonym: "CC1=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OHIIGLSGZTXTBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2425375 "Beilstein Registry Number" xref: ChemIDplus:62184-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:62184-83-2 "CAS Registry Number" xref: Reaxys:2425375 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:49155 is_a: CHEBI:33643 [Term] id: CHEBI:48687 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone def: "A ketone that has formula C16H24O." [] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HACJETWNWTXEIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48686 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone def: "A ketone that has formula C16H24O." [] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JASOUWGPTSAWIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48695 name: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene def: "A cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position." [] synonym: "1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten" RELATED [Patent:] synonym: "4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5,5-trimethyl-4-(1-methyleneallyl)cyclopentene" RELATED [ChEBI:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C(=C)C=C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJKUGGUMXIPHOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15653733 "Reaxys Registry Number" xref: Patent:EP1849759 "Patent" relationship: has_parent_hydride CHEBI:39478 relationship: has_parent_hydride CHEBI:49155 is_a: CHEBI:33643 is_a: CHEBI:48121 [Term] id: CHEBI:48694 name: 6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene def: "An oxaspiro compound that has formula C15H22O." [] synonym: "6-(2,2,3-trimethyl-cyclopent-3-enyl)-1-oxa-spiro[2.5]oct-5-en" RELATED [Patent:] synonym: "6-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-oxaspiro[2.5]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNBAOJKZYTEEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:37948 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:51205 name: cyclopropene def: "A cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes." [] synonym: "cyclopropene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclopropene" RELATED [NIST Chemistry WebBook:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "C1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:259375 "Gmelin Registry Number" xref: Beilstein:2035867 "Beilstein Registry Number" xref: ChemIDplus:2781-85-3 "CAS Registry Number" xref: Reaxys:2035867 "Reaxys Registry Number" xref: NIST Chemistry WebBook:2781-85-3 "CAS Registry Number" xref: Wikipedia:Cyclopropene "Wikipedia" is_a: CHEBI:33643 is_a: CHEBI:51455 [Term] id: CHEBI:51206 name: cyclobutene def: "A cycloalkene that has formula C4H6." [] synonym: "cyclobutene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclobutene" RELATED [NIST Chemistry WebBook:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "C1CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:822-35-5 "CAS Registry Number" xref: Gmelin:100508 "Gmelin Registry Number" xref: NIST Chemistry WebBook:822-35-5 "CAS Registry Number" xref: Beilstein:635681 "Beilstein Registry Number" is_a: CHEBI:33643 [Term] id: CHEBI:59157 name: (+)-trans-2-menthene def: "A chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively." [] synonym: "(+)-2-p-menthene" RELATED [ChEBI:] synonym: "(3S,6R)-3-isopropyl-6-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHNGPXQYYRWQAS-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2037958 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: Reaxys:2037958 "Reaxys Registry Number" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:25826 is_a: CHEBI:33643 [Term] id: CHEBI:10115 name: zingiberene def: "2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale." [] synonym: "(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-zingiberene" RELATED [ChEBI:] synonym: "alpha-zingiberene" RELATED [ChEBI:] synonym: "alpha-zingiberene" RELATED [UniProt:] synonym: "(5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene" RELATED [ChEBI:] synonym: "(-)-alpha-zingiberene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKOXKGNSUHTUBV-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:495-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C09750 "KEGG COMPOUND" xref: ChemIDplus:495-60-3 "CAS Registry Number" xref: Beilstein:2554989 "Beilstein Registry Number" is_a: CHEBI:35189 relationship: is_enantiomer_of CHEBI:583099 is_a: CHEBI:33643 [Term] id: CHEBI:36401 name: cycloalkadiene def: "An unsaturated monocyclic hydrocarbon having two endocyclic double bonds." [] synonym: "cycloalkadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 [Term] id: CHEBI:30664 name: cyclopentadiene def: "A cycloalkadiene that has formula C5H6." [] synonym: "pyropentylene" RELATED [NIST Chemistry WebBook:] synonym: "cyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "HCp" RELATED [IUPAC:] synonym: "1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "cyclopentadiene" EXACT [ChemIDplus:] synonym: "pentole" RELATED [ChemIDplus:] synonym: "C5H6" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:542-92-7 "CAS Registry Number" xref: ChemIDplus:542-92-7 "CAS Registry Number" xref: Gmelin:1311 "Gmelin Registry Number" xref: Beilstein:471171 "Beilstein Registry Number" is_a: CHEBI:36401 [Term] id: CHEBI:36767 name: cyclopentadienide def: "A monocyclic arene that has formula C5H5." [] synonym: "cyclopenta-2,4-dienide" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H5)(-)" RELATED [IUPAC:] synonym: "cyclopentadienide anion" RELATED [NIST Chemistry WebBook:] synonym: "cyclopentadienide" EXACT [IUPAC:] synonym: "Cp(-)" RELATED [ChEBI:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "c1cc[cH-]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SINKOGOPEQSHQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587332 "Beilstein Registry Number" xref: Gmelin:81759 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12127-83-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30664 is_a: CHEBI:33847 [Term] id: CHEBI:37613 name: cyclohexadiene synonym: "cyclohexadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrobenzene" RELATED [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29797-09-9 "CAS Registry Number" is_a: CHEBI:36401 [Term] id: CHEBI:37612 name: cyclohexa-1,2-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "cyclohexa-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-cyclohexadiene" RELATED [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1CC=C=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMGSDTSOSIPXTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2408460 "Beilstein Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:37610 name: cyclohexa-1,3-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "1,2-dihydrobenzene" RELATED [ChEBI:] synonym: "1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNZXYYWBUKAII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:506024 "Beilstein Registry Number" xref: NIST Chemistry WebBook:592-57-4 "CAS Registry Number" xref: ChemIDplus:592-57-4 "CAS Registry Number" xref: Gmelin:1657 "Gmelin Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:37611 name: cyclohexa-1,4-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1,4-dihydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1656 "Gmelin Registry Number" xref: NIST Chemistry WebBook:628-41-1 "CAS Registry Number" xref: ChemIDplus:628-41-1 "CAS Registry Number" xref: Beilstein:1900733 "Beilstein Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:513 name: 1,3,4,6-tetrachlorocyclohexa-1,4-diene def: "An organochlorine compound that has formula C6H4Cl4." [] synonym: "1,3,4,6-Tetrachloro-1,4-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAJKOBDBFGGIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06597 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37611 is_a: CHEBI:36683 [Term] id: CHEBI:18904 name: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene def: "A 1,3,4,6-tetrachlorocyclohexa-1,4-diene that has formula C6H4Cl4." [] synonym: "1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene" RELATED [UM-BBD:] synonym: "(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl4" RELATED FORMULA [ChEBI:] synonym: "Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAJKOBDBFGGIU-AWFVSMACSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0522 "UM-BBD compID" is_a: CHEBI:513 [Term] id: CHEBI:62759 name: beta-curcumene def: "A sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group." [] synonym: "1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(CCC=C(C)C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXZQZARENYGJMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2086935 "Reaxys Registry Number" is_a: CHEBI:35189 is_a: CHEBI:37613 [Term] id: CHEBI:62760 name: (-)-beta-curcumene def: "A beta-curcumene that has R configuration at the chiral centre." [] synonym: "beta-curcumene" RELATED [ChEBI:] synonym: "1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC=C(C)C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXZQZARENYGJMK-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5791054 "Reaxys Registry Number" xref: Reaxys:28976-67-2 "CAS Registry Number" xref: CiteXplore:20175559 "PubMed citation" xref: CiteXplore:20201526 "PubMed citation" xref: MetaCyc:CPD-11392 "MetaCyc" is_a: CHEBI:62759 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64801 name: (R)-tetraprenyl-beta-curcumene def: "A sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4." [] synonym: "all-trans-(R)-tetraprenyl-beta-curcumene" RELATED [ChEBI:] synonym: "1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraprenyl-beta-curcumene" RELATED [UniProt:] synonym: "C35H56" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNKLTDAEXGOBGE-NLSUEFBUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19033766 "Reaxys Registry Number" xref: CiteXplore:20085287 "PubMed citation" xref: SUBMITTER:CPD-14310 "MetaCyc" xref: SUBMITTER:21627333 "PubMed citation" is_a: CHEBI:37613 is_a: CHEBI:64804 [Term] id: CHEBI:36402 name: cycloalkatriene def: "An unsaturated monocyclic hydrocarbon having three endocyclic double bonds." [] synonym: "cycloalkatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkatrienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 [Term] id: CHEBI:51732 name: cycloheptatriene is_a: CHEBI:36402 [Term] id: CHEBI:37519 name: cyclohepta-1,3,5-triene def: "A cycloheptatriene that has formula C7H8." [] synonym: "Zykloheptatrien" RELATED [ChEBI:] synonym: "Cycloheptatrien" RELATED [ChEBI:] synonym: "cycloheptatriene" RELATED [ChemIDplus:] synonym: "tropilidine" RELATED [ChemIDplus:] synonym: "1,3,5-cycloheptatriene" RELATED [NIST Chemistry WebBook:] synonym: "Tropyliden" RELATED [ChEBI:] synonym: "tropilidene" RELATED [ChemIDplus:] synonym: "1H-[7]annulene" RELATED [IUPAC:] synonym: "cyclohepta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHVJITGCYZJHLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:544-25-2 "CAS Registry Number" xref: Gmelin:1943 "Gmelin Registry Number" xref: Beilstein:506066 "Beilstein Registry Number" xref: ChemIDplus:544-25-2 "CAS Registry Number" is_a: CHEBI:33662 is_a: CHEBI:51732 [Term] id: CHEBI:48079 name: cyclohepta-2,4,6-trienylium def: "A monocyclic arene that has formula C7H7." [] synonym: "tropylium" RELATED [ChEBI:] synonym: "cyc-C7H7(+)" RELATED [NIST Chemistry WebBook:] synonym: "cycloheptatrienylium" RELATED [ChEBI:] synonym: "cyclohepta-2,4,6-trienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "c1ccc[cH+]cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOSABWCUVCSTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:26811-28-9 "CAS Registry Number" xref: Gmelin:277841 "Gmelin Registry Number" xref: Beilstein:1902352 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37519 is_a: CHEBI:33847 [Term] id: CHEBI:51733 name: cyclooctatriene synonym: "cyclooctatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10" RELATED FORMULA [ChEBI:] is_a: CHEBI:36402 [Term] id: CHEBI:37892 name: cycloocta-1,3,6-triene def: "A cyclooctatriene that has formula C8H10." [] synonym: "cycloocta-1,3,6-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6-cyclooctatriene" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1\\C=C/C\\C=C/C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=LHNSMWDERKGLJK-DKPWQKSPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3725-30-2 "CAS Registry Number" xref: Beilstein:1848165 "Beilstein Registry Number" xref: Gmelin:260126 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3725-30-2 "CAS Registry Number" is_a: CHEBI:51733 [Term] id: CHEBI:37891 name: cycloocta-1,3,5-triene def: "A cyclooctatriene that has formula C8H10." [] synonym: "1,3,5-cyclooctatriene" RELATED [ChemIDplus:] synonym: "cycloocta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10" RELATED FORMULA [ChEBI:] synonym: "C1C\\C=C/C=C\\C=C/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=ICPMUWPXCAVOOQ-XCADPSHZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1871-52-9 "CAS Registry Number" xref: Beilstein:1901036 "Beilstein Registry Number" xref: Gmelin:260127 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1871-52-9 "CAS Registry Number" is_a: CHEBI:51733 [Term] id: CHEBI:33645 name: acyclic olefin def: "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond." [] synonym: "acyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33641 [Term] id: CHEBI:32878 name: alkene alt_id: CHEBI:2581 alt_id: CHEBI:22320 def: "An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc." [] synonym: "Alkene" EXACT [KEGG COMPOUND:] synonym: "alkenes" RELATED [ChEBI:] synonym: "olefin" RELATED [ChEBI:] synonym: "C2H2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01372 "KEGG COMPOUND" is_a: CHEBI:33645 [Term] id: CHEBI:18153 name: ethene alt_id: CHEBI:4899 alt_id: CHEBI:24000 alt_id: CHEBI:14230 def: "An alkene that has formula C2H4." [] synonym: "ethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aethylen" RELATED [ChEBI:] synonym: "CH2=CH2" RELATED [IUPAC:] synonym: "H2C=CH2" RELATED [ChEBI:] synonym: "Aethen" RELATED [ChEBI:] synonym: "Ethylene" RELATED [KEGG COMPOUND:] synonym: "C2H4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:214 "Gmelin Registry Number" xref: ChEMBL:290956 "ChEMBL COMPOUND" xref: Beilstein:1730731 "Beilstein Registry Number" xref: NIST Chemistry WebBook:74-85-1 "CAS Registry Number" xref: ChemIDplus:74-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C06547 "KEGG COMPOUND" xref: KEGG COMPOUND:74-85-1 "CAS Registry Number" xref: UM-BBD:c0359 "UM-BBD compID" is_a: CHEBI:32878 relationship: has_role CHEBI:26158 [Term] id: CHEBI:46880 name: ethene-1,2-diyl group synonym: "vinylene" RELATED [ChEBI:] synonym: "-CH=CH-" RELATED [IUPAC:] synonym: "ethene-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18153 is_a: CHEBI:24433 [Term] id: CHEBI:16052 name: propene alt_id: CHEBI:8486 alt_id: CHEBI:14906 alt_id: CHEBI:26309 def: "An alkene that has formula C3H6." [] synonym: "methylethylene" RELATED [NIST Chemistry WebBook:] synonym: "propylene" RELATED [NIST Chemistry WebBook:] synonym: "CH2=CH-CH3" RELATED [IUPAC:] synonym: "1-propene" RELATED [NIST Chemistry WebBook:] synonym: "methylethene" RELATED [NIST Chemistry WebBook:] synonym: "1-propylene" RELATED [NIST Chemistry WebBook:] synonym: "prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Propene" EXACT [KEGG COMPOUND:] synonym: "C3H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:115-07-1 "CAS Registry Number" xref: Beilstein:1696878 "Beilstein Registry Number" xref: Gmelin:852 "Gmelin Registry Number" xref: ChEMBL:290877 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11505 "KEGG COMPOUND" xref: ChemIDplus:115-07-1 "CAS Registry Number" xref: UM-BBD:c0067 "UM-BBD compID" is_a: CHEBI:32878 relationship: has_role CHEBI:35703 [Term] id: CHEBI:37606 name: octadecene synonym: "octadecene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:37605 name: octadec-9-ene def: "An octadecene that has formula C18H36." [] synonym: "octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8330440 "Beilstein Registry Number" is_a: CHEBI:37606 [Term] id: CHEBI:37604 name: cis-octadec-9-ene def: "An octadec-9-ene that has formula C18H36." [] synonym: "(9Z)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "cis-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-ZCXUNETKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721559 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1779-13-1 "CAS Registry Number" is_a: CHEBI:37605 [Term] id: CHEBI:37607 name: trans-octadec-9-ene def: "An octadec-9-ene that has formula C18H36." [] synonym: "(E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "trans-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721558 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-25-9 "CAS Registry Number" is_a: CHEBI:37605 [Term] id: CHEBI:30824 name: octadec-1-ene def: "An octadecene that has formula C18H36." [] synonym: "octadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octadecene" RELATED [ChemIDplus:] synonym: "alpha-octadecylene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "octadecene-1" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CCCMONHAUSKTEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1761067 "Beilstein Registry Number" xref: Gmelin:263388 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-88-9 "CAS Registry Number" xref: ChemIDplus:112-88-9 "CAS Registry Number" is_a: CHEBI:37606 [Term] id: CHEBI:46696 name: octadec-7-ene synonym: "octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] is_a: CHEBI:37606 [Term] id: CHEBI:46697 name: trans-octadec-7-ene def: "An octadec-7-ene that has formula C18H36." [] synonym: "trans-7-octadecene" RELATED [ChEBI:] synonym: "(7E)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-octadec-7-ene" RELATED [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDYOHYDAONYJK-FYWRMAATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722660 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-23-7 "CAS Registry Number" xref: Beilstein:1758522 "Beilstein Registry Number" is_a: CHEBI:46696 [Term] id: CHEBI:46698 name: cis-octadec-7-ene def: "An octadec-7-ene that has formula C18H36." [] synonym: "(Z)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "cis-7-octadecene" RELATED [ChEBI:] synonym: "(Z)-octadec-7-ene" RELATED [ChEBI:] synonym: "(7Z)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDYOHYDAONYJK-SQFISAMPSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7206-35-1 "CAS Registry Number" xref: Beilstein:1722659 "Beilstein Registry Number" is_a: CHEBI:46696 [Term] id: CHEBI:50574 name: octadec-2-ene def: "An octadecene that has formula C18H36." [] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C([H])CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUQIWULJSBTNPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37606 [Term] id: CHEBI:46709 name: octene synonym: "octene" EXACT IUPAC_NAME [IUPAC:] synonym: "Okten" RELATED [ChEBI:] synonym: "C8H16" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:46708 name: oct-1-ene def: "An octene that has formula C8H16." [] synonym: "1-octene" RELATED [ChemIDplus:] synonym: "alpha-octene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octylene" RELATED [NIST Chemistry WebBook:] synonym: "n-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "1-caprylene" RELATED [ChemIDplus:] synonym: "1-C8H16" RELATED [NIST Chemistry WebBook:] synonym: "oct-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "caprylene" RELATED [ChemIDplus:] synonym: "C8H16" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWKAKUADMBZCLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-66-0 "CAS Registry Number" xref: Gmelin:2825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-66-0 "CAS Registry Number" xref: Beilstein:1734497 "Beilstein Registry Number" xref: ChEMBL:900561 "ChEMBL COMPOUND" is_a: CHEBI:46709 [Term] id: CHEBI:48361 name: butene synonym: "butene" EXACT IUPAC_NAME [IUPAC:] synonym: "Butylen" RELATED [ChEBI:] synonym: "butene" EXACT [ChEBI:] synonym: "Buten" RELATED [ChEBI:] synonym: "C4H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:48362 name: but-1-ene def: "A butene that has formula C4H8." [] synonym: "but-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-butene" RELATED [ChemIDplus:] synonym: "ethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-butene" RELATED [NIST Chemistry WebBook:] synonym: "1-butylene" RELATED [ChemIDplus:] synonym: "butene-1" RELATED [NIST Chemistry WebBook:] synonym: "alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "1-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106-98-9 "CAS Registry Number" xref: Beilstein:1098262 "Beilstein Registry Number" xref: NIST Chemistry WebBook:106-98-9 "CAS Registry Number" xref: ChEMBL:290876 "ChEMBL COMPOUND" xref: Gmelin:25205 "Gmelin Registry Number" is_a: CHEBI:48361 [Term] id: CHEBI:48058 name: buten-2-one def: "A methyl ketone that has formula C4H6O." [] synonym: "1-buten-3-one" RELATED [ChemIDplus:] synonym: "Delta(3)-2-butenone" RELATED [NIST Chemistry WebBook:] synonym: "CH2=CHCOCH3" RELATED [NIST Chemistry WebBook:] synonym: "butenone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-oxo-alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "acetyl ethylene" RELATED [ChemIDplus:] synonym: "Methylvinylketon" RELATED [ChemIDplus:] synonym: "methyl vinyl ketone" RELATED [ChemIDplus:] synonym: "methyl ethenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "3-buten-2-one" RELATED [ChemIDplus:] synonym: "vinyl methyl ketone" RELATED [ChemIDplus:] synonym: "3-butenone-2" RELATED [ChemIDplus:] synonym: "but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "methylvinylcetone" RELATED [ChEBI:] synonym: "methylene acetone" RELATED [ChemIDplus:] synonym: "2-butenone" RELATED [ChemIDplus:] synonym: "C4H6O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FUSUHKVFWTUUBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78-94-4 "CAS Registry Number" xref: Beilstein:506021 "Beilstein Registry Number" xref: Gmelin:25654 "Gmelin Registry Number" xref: ChEMBL:1124708 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-94-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:28398 relationship: has_functional_parent CHEBI:48362 is_a: CHEBI:51867 [Term] id: CHEBI:48363 name: but-2-ene def: "A butene that has formula C4H8." [] synonym: "butene-2" RELATED [ChemIDplus:] synonym: "2-Buten" RELATED [ChEBI:] synonym: "pseudobutylene" RELATED [ChemIDplus:] synonym: "beta-butylene" RELATED [NIST Chemistry WebBook:] synonym: "but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-butene" RELATED [NIST Chemistry WebBook:] synonym: "2-butene" RELATED [ChemIDplus:] synonym: "CH3CH=CHCH3" RELATED [NIST Chemistry WebBook:] synonym: "butylene-2" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C([H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25196 "Gmelin Registry Number" xref: ChemIDplus:107-01-7 "CAS Registry Number" xref: NIST Chemistry WebBook:107-01-7 "CAS Registry Number" xref: Beilstein:1718755 "Beilstein Registry Number" is_a: CHEBI:48361 [Term] id: CHEBI:48365 name: trans-but-2-ene def: "A but-2-ene that has formula C4H8." [] synonym: "(E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "2-trans-butene" RELATED [ChemIDplus:] synonym: "low-boiling butene-2" RELATED [ChemIDplus:] synonym: "(E)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "trans-butene" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-butene" RELATED [ChemIDplus:] synonym: "(2E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-but-2-ene" RELATED [ChemIDplus:] synonym: "beta-trans-butylene" RELATED [ChemIDplus:] synonym: "trans-But-2-en" RELATED [ChEBI:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(\\[H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1141 "Gmelin Registry Number" xref: Beilstein:1718756 "Beilstein Registry Number" xref: NIST Chemistry WebBook:624-64-6 "CAS Registry Number" xref: ChemIDplus:624-64-6 "CAS Registry Number" is_a: CHEBI:48363 [Term] id: CHEBI:48366 name: cis-but-2-ene def: "A but-2-ene that has formula C4H8." [] synonym: "cis-2-butene" RELATED [ChemIDplus:] synonym: "beta-cis-butylene" RELATED [ChemIDplus:] synonym: "cis-butene" RELATED [NIST Chemistry WebBook:] synonym: "high-boiling butene-2" RELATED [ChemIDplus:] synonym: "(2Z)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "cis-butylene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "cis-But-2-en" RELATED [ChEBI:] synonym: "(Z)-but-2-ene" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(/[H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1140 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-18-1 "CAS Registry Number" xref: Beilstein:1361341 "Beilstein Registry Number" xref: ChemIDplus:590-18-1 "CAS Registry Number" is_a: CHEBI:48363 [Term] id: CHEBI:52286 name: norbornene def: "An alkene that has formula C7H10." [] synonym: "(1R,4S)-bicyclo[2.2.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Norbornylene" RELATED [ChemIDplus:] synonym: "norbornylene" RELATED [SUBMITTER:] synonym: "norcamphene" RELATED [SUBMITTER:] synonym: "3,6-Endomethylenecyclohexene" RELATED [ChemIDplus:] synonym: "Norfenchene" RELATED [ChemIDplus:] synonym: "Bicyclo(2.2.1)heptene" RELATED [ChemIDplus:] synonym: "C7H10" RELATED FORMULA [ChEBI:] synonym: "C1C[C@@H]2C[C@H]1C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=JFNLZVQOOSMTJK-KNVOCYPGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:498-66-8 "CAS Registry Number" xref: ChemIDplus:498-66-8 "CAS Registry Number" xref: Beilstein:2037365 "Beilstein Registry Number" is_a: CHEBI:32878 is_a: CHEBI:35990 [Term] id: CHEBI:64501 name: pentadec-1-ene def: "An unbranched fifteen-carbon alkene with one double bond between C-1 and C-2." [] synonym: "pentadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-pentadecene" RELATED [ChemIDplus:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJLHTVIBELQURV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1751011 "Reaxys Registry Number" xref: NIST Chemistry WebBook:13360-61-7 "CAS Registry Number" xref: ChemIDplus:13360-61-7 "CAS Registry Number" xref: MetaCyc:CPD-14227 "MetaCyc" xref: CiteXplore:17736498 "PubMed citation" is_a: CHEBI:32878 [Term] id: CHEBI:64502 name: heptadec-1-ene def: "An unbranched seventeen-carbon alkene with one double bond between C-1 and C-2." [] synonym: "heptadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-heptadecene" RELATED [ChemIDplus:] synonym: "C17H34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADOBXTDBFNCOBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5685991 "PubMed citation" xref: ChemIDplus:6765-39-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6765-39-5 "CAS Registry Number" xref: CiteXplore:1269770 "PubMed citation" xref: Reaxys:1758486 "Reaxys Registry Number" xref: MetaCyc:CPD-14223 "MetaCyc" is_a: CHEBI:32878 [Term] id: CHEBI:64503 name: nonadec-1-ene def: "An unbranched nineteen-carbon alkene with one double bond between C-1 and C-2." [] synonym: "1-nonadecene" RELATED [ChemIDplus:] synonym: "nonadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHLUYCJZUXOUBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18435-45-5 "CAS Registry Number" xref: CiteXplore:17489359 "PubMed citation" xref: MetaCyc:CPD-14220 "MetaCyc" xref: NIST Chemistry WebBook:18435-45-5 "CAS Registry Number" xref: Reaxys:1705613 "Reaxys Registry Number" xref: CiteXplore:21216900 "PubMed citation" is_a: CHEBI:32878 [Term] id: CHEBI:64507 name: 18-methylnonadec-1-ene def: "A branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18." [] synonym: "18-methyl-1-nonadecene" RELATED [ChEBI:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFZKKJXDFCYRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21216900 "PubMed citation" xref: MetaCyc:CPD-14221 "MetaCyc" is_a: CHEBI:32878 [Term] id: CHEBI:64508 name: 17-methylnonadec-1-ene def: "A branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17." [] synonym: "17-methylnonadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "17-methyl-1-nonadecene" RELATED [ChEBI:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NRDJNVMOHMXHHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-14222 "MetaCyc" xref: SUBMITTER:21216900 "PubMed citation" is_a: CHEBI:32878 [Term] id: CHEBI:24579 name: hexene is_a: CHEBI:32878 [Term] id: CHEBI:33646 name: alkadiene def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon double bonds." [] synonym: "alkadienes" RELATED [ChEBI:] synonym: "alkadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33645 [Term] id: CHEBI:35194 name: isoprene def: "A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds." [] synonym: "2-methylbutadiene" RELATED [NIST Chemistry WebBook:] synonym: "isoterpene" RELATED [ChEBI:] synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-1,3-butadiene" RELATED [ChemIDplus:] synonym: "CH2=C(CH3)CH=CH2" RELATED [IUPAC:] synonym: "beta-methylbivinyl" RELATED [NIST Chemistry WebBook:] synonym: "isoprene" EXACT [IUPAC:] synonym: "isopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyldivinyl" RELATED [ChemIDplus:] synonym: "isopreno" RELATED [IUPAC:] synonym: "Isopren" RELATED [ChEBI:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:78-79-5 "CAS Registry Number" xref: Gmelin:1768 "Gmelin Registry Number" xref: ChEMBL:1090016 "ChEMBL COMPOUND" xref: CiteXplore:8690002 "PubMed citation" xref: Beilstein:969158 "Beilstein Registry Number" xref: CiteXplore:19011917 "PubMed citation" xref: CiteXplore:17921528 "PubMed citation" is_a: CHEBI:33646 is_a: CHEBI:35188 [Term] id: CHEBI:39479 name: butadiene synonym: "butadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "Butadien" RELATED [ChEBI:] synonym: "C4H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33646 [Term] id: CHEBI:39478 name: buta-1,3-diene def: "A butadiene that has formula C4H6." [] synonym: "alpha,gamma-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Butadien" RELATED [ChEBI:] synonym: "divinyl" RELATED [NIST Chemistry WebBook:] synonym: "Buta-1,3-dien" RELATED [ChEBI:] synonym: "vinylethylene" RELATED [ChemIDplus:] synonym: "CH2=CH-CH=CH2" RELATED [IUPAC:] synonym: "bivinyl" RELATED [ChemIDplus:] synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-butadiene" RELATED [ChemIDplus:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "C=CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106-99-0 "CAS Registry Number" xref: ChEMBL:659184 "ChEMBL COMPOUND" xref: Gmelin:25198 "Gmelin Registry Number" xref: Beilstein:605258 "Beilstein Registry Number" xref: ChemIDplus:106-99-0 "CAS Registry Number" is_a: CHEBI:39479 [Term] id: CHEBI:39480 name: buta-1,2-diene def: "A butadiene that has formula C4H6." [] synonym: "CH2=C=CH-CH3" RELATED [IUPAC:] synonym: "Buta-1,2-dien" RELATED [ChEBI:] synonym: "methylallene" RELATED [ChemIDplus:] synonym: "1,2-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "buta-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylallene" RELATED [ChemIDplus:] synonym: "1,2-Butadien" RELATED [ChEBI:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CC=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1144 "Gmelin Registry Number" xref: ChemIDplus:590-19-2 "CAS Registry Number" xref: NIST Chemistry WebBook:590-19-2 "CAS Registry Number" xref: Beilstein:1730808 "Beilstein Registry Number" is_a: CHEBI:39479 is_a: CHEBI:37602 [Term] id: CHEBI:51583 name: 1,4-diphenylbutadiene def: "An alkadiene that has formula C16H14." [] synonym: "1,4-Diphenyl-1,3-butadiene" RELATED [ChemIDplus:] synonym: "1,1'-buta-1,3-diene-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Diphenylerythrene" RELATED [ChemIDplus:] synonym: "Bistyryl" RELATED [ChemIDplus:] synonym: "C16H14" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLKFZNIIQFQBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:886-65-7 "CAS Registry Number" xref: NIST Chemistry WebBook:886-65-7 "CAS Registry Number" is_a: CHEBI:33646 relationship: has_role CHEBI:51217 [Term] id: CHEBI:64506 name: (Z)-nonadeca-1,14-diene def: "An unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15." [] synonym: "(14Z)-nonadeca-1,14-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H36" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-19H2,2H3/b12-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=MYTTWBLCPBFMFR-BENRWUELSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21531827 "PubMed citation" is_a: CHEBI:33646 [Term] id: CHEBI:33647 name: alkatriene def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon double bonds." [] synonym: "alkatrienes" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatrienes" RELATED [ChEBI:] is_a: CHEBI:33645 [Term] id: CHEBI:51594 name: 1,6-diphenylhexatriene def: "An alkatriene that has formula C18H16." [] synonym: "Diphenylhexatriene" RELATED [ChemIDplus:] synonym: "1,6-Diphenyl-1,3,5-hexatriene" RELATED [ChemIDplus:] synonym: "1,1'-(1E,3E,5E)-hexa-1,3,5-triene-1,6-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C\\C=C\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=BOBLSBAZCVBABY-WPWUJOAOSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1720-32-7 "CAS Registry Number" xref: ChemIDplus:1720-32-7 "CAS Registry Number" is_a: CHEBI:33647 relationship: has_role CHEBI:51217 [Term] id: CHEBI:60158 name: (E)-4,8-dimethyl-1,3,7-nonatriene def: "An alkatriene consisting of 4,8-dimethylnonane having the three double bonds in the 1-, 3- and 7-positions." [] synonym: "(3E)-4,8-dimethyl-1,3,7-nonatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKZREJJLWEWQM-YRNVUSSQSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10482672 "PubMed citation" xref: Beilstein:1840508 "Beilstein Registry Number" xref: ChemIDplus:19945-61-0 "CAS Registry Number" xref: Gmelin:364537 "Gmelin Registry Number" is_a: CHEBI:33647 [Term] id: CHEBI:37835 name: alkatetraene def: "Acyclic branched or unbranched hydrocarbons having four carbon-carbon double bonds." [] synonym: "alkatetraenes" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatetraenes" RELATED [ChEBI:] is_a: CHEBI:33645 [Term] id: CHEBI:37834 name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene def: "An alkatetraene that has formula C20H34." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=GATCEMOYCMSXRC-BSEOOTKBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9499933 "Beilstein Registry Number" is_a: CHEBI:37835 [Term] id: CHEBI:22612 name: arachidonyl group synonym: "arachidonyl" RELATED [ChEBI:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenyl" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37834 is_a: CHEBI:24433 [Term] id: CHEBI:48088 name: butenyne def: "An enyne that has formula C4H4." [] synonym: "3-buten-1-yne" RELATED [ChemIDplus:] synonym: "vinyl acetylene" RELATED [ChemIDplus:] synonym: "1-buten-3-yne" RELATED [IUPAC:] synonym: "monovinylacetylene" RELATED [ChemIDplus:] synonym: "vinylacetylene" RELATED [ChemIDplus:] synonym: "1-butenyne" RELATED [ChemIDplus:] synonym: "but-1-en-3-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:689-97-4 "CAS Registry Number" xref: Beilstein:1071193 "Beilstein Registry Number" is_a: CHEBI:33650 is_a: CHEBI:33645 is_a: CHEBI:59831 [Term] id: CHEBI:26775 name: stilbene def: "A stilbenoid that has formula C14H12." [] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus:] synonym: "alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST Chemistry WebBook:] synonym: "stilbene" EXACT [ChemIDplus:] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:] synonym: "1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1904445 "Beilstein Registry Number" xref: Gmelin:67845 "Gmelin Registry Number" xref: NIST Chemistry WebBook:588-59-0 "CAS Registry Number" xref: ChemIDplus:588-59-0 "CAS Registry Number" is_a: CHEBI:26776 is_a: CHEBI:33645 [Term] id: CHEBI:36007 name: trans-stilbene def: "A stilbene that has formula C14H12." [] synonym: "1,1'-[(1E)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(E)-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "trans-1,2-diphenylethylene" RELATED [ChemIDplus:] synonym: "trans-stilbene" EXACT [ChemIDplus:] synonym: "(E)-stilbene" RELATED [NIST Chemistry WebBook:] synonym: "[(E)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1616740 "Beilstein Registry Number" xref: ChemIDplus:103-30-0 "CAS Registry Number" xref: Gmelin:4381 "Gmelin Registry Number" xref: ChEMBL:282193 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:103-30-0 "CAS Registry Number" is_a: CHEBI:26775 [Term] id: CHEBI:36008 name: cis-stilbene def: "A stilbene that has formula C14H12." [] synonym: "(Z)-stilbene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:] synonym: "1,1'-(Z)-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "cis-1,2-diphenylethylene" RELATED [ChemIDplus:] synonym: "1,1'-[(1Z)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-stilbene" EXACT [ChemIDplus:] synonym: "(Z)-(1,2-ethenediyl)-1,1-bisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-diphenylethene" RELATED [NIST Chemistry WebBook:] synonym: "[(Z)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1616739 "Beilstein Registry Number" xref: ChemIDplus:645-49-8 "CAS Registry Number" xref: NIST Chemistry WebBook:645-49-8 "CAS Registry Number" xref: Gmelin:4380 "Gmelin Registry Number" xref: ChEMBL:497653 "ChEMBL COMPOUND" is_a: CHEBI:26775 [Term] id: CHEBI:27452 name: styrene alt_id: CHEBI:26796 alt_id: CHEBI:9296 def: "A vinylarene that has formula C8H8." [] synonym: "Styrol" RELATED [NIST Chemistry WebBook:] synonym: "styrene" EXACT [UniProt:] synonym: "ethenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "styrene" EXACT IUPAC_NAME [IUPAC:] synonym: "Styren" RELATED [NIST Chemistry WebBook:] synonym: "phenylethene" RELATED [NIST Chemistry WebBook:] synonym: "vinylbenzene" RELATED [ChEBI:] synonym: "Phenylethylene" RELATED [KEGG COMPOUND:] synonym: "Styrene" EXACT [KEGG COMPOUND:] synonym: "C8H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2991 "Gmelin Registry Number" xref: Beilstein:1071236 "Beilstein Registry Number" xref: NIST Chemistry WebBook:100-42-5 "CAS Registry Number" xref: ChEMBL:142653 "ChEMBL COMPOUND" xref: ChemIDplus:100-42-5 "CAS Registry Number" xref: ChEBI:c0115 "UM-BBD compID" xref: KEGG COMPOUND:C07083 "KEGG COMPOUND" xref: KEGG COMPOUND:100-42-5 "CAS Registry Number" is_a: CHEBI:51324 is_a: CHEBI:33645 is_a: CHEBI:26799 [Term] id: CHEBI:17907 name: styrene oxide alt_id: CHEBI:15124 alt_id: CHEBI:9298 alt_id: CHEBI:26798 def: "An epoxide that has formula C8H8O." [] synonym: "1,2-epoxy-1-phenylethane" RELATED [ChemIDplus:] synonym: "epoxystyrene" RELATED [ChemIDplus:] synonym: "1-phenyloxirane" RELATED [ChemIDplus:] synonym: "phenylethylene oxide" RELATED [ChemIDplus:] synonym: "styryl oxide" RELATED [ChemIDplus:] synonym: "epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "phenyl oxirane" RELATED [ChemIDplus:] synonym: "phenyloxirane" RELATED [ChemIDplus:] synonym: "alpha,beta-epoxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-1,2-epoxyethane" RELATED [ChemIDplus:] synonym: "styrene epoxide" RELATED [ChemIDplus:] synonym: "styrene 7,8-oxide" RELATED [NIST Chemistry WebBook:] synonym: "1,2-epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "styrene-7,8-oxide" RELATED [ChemIDplus:] synonym: "phenethylene oxide" RELATED [ChemIDplus:] synonym: "Styrene oxide" EXACT [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1OC1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:96-09-3 "CAS Registry Number" xref: Gmelin:50213 "Gmelin Registry Number" xref: Beilstein:108582 "Beilstein Registry Number" xref: ChemIDplus:96-09-3 "CAS Registry Number" xref: ChEMBL:1129377 "ChEMBL COMPOUND" xref: KEGG COMPOUND:96-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C02083 "KEGG COMPOUND" xref: UM-BBD:c0037 "UM-BBD compID" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:27452 [Term] id: CHEBI:45389 name: (R)-styrene oxide def: "A styrene oxide that has formula C8H8O." [] synonym: "R-STYRENE OXIDE" RELATED [PDBeChem:] synonym: "(2R)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-styrene oxide" RELATED [ChemIDplus:] synonym: "R-phenyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "C8H8O" RELATED FORMULA [ChEBI:] synonym: "C1O[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:486409 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20780-53-4 "CAS Registry Number" xref: Beilstein:1984 "Beilstein Registry Number" xref: PDBeChem:RSO "PDBeChem" xref: ChemIDplus:20780-53-4 "CAS Registry Number" is_a: CHEBI:17907 relationship: is_enantiomer_of CHEBI:51014 [Term] id: CHEBI:51014 name: (S)-styrene oxide def: "A styrene oxide that has formula C8H8O." [] synonym: "(2S)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(epoxyethyl)benzene" RELATED [ChemIDplus:] synonym: "S-phenyloxirane" RELATED [ChemIDplus:] synonym: "(2S)-2-phenyloxirane" RELATED [UniProt:] synonym: "C8H8O" RELATED FORMULA [ChEBI:] synonym: "C1O[C@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587977 "Beilstein Registry Number" xref: ChemIDplus:20780-54-5 "CAS Registry Number" xref: Gmelin:863570 "Gmelin Registry Number" is_a: CHEBI:17907 relationship: is_enantiomer_of CHEBI:45389 [Term] id: CHEBI:48121 name: polyene def: "An olefin that contains more than one carbon-carbon double bond." [] synonym: "polyenes" RELATED [ChEBI:] is_a: CHEBI:33641 [Term] id: CHEBI:26177 name: polyene antibiotic def: "An olefin that contains more than one carbon-carbon double bond and which exhibits antibiotic activity." [] synonym: "polyene antibiotics" RELATED [ChEBI:] relationship: has_role CHEBI:22582 is_a: CHEBI:48121 [Term] id: CHEBI:25615 name: nystanin is_a: CHEBI:26177 [Term] id: CHEBI:354984 name: candicidin def: "A mixture of the antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It is composed of candicidins A, B, C and D, with candicidin D being the major component. Candicidin is active against some fungi of the genus Candida, and has been used in the treatment of vaginal candidiasis." [] synonym: "candicidine" RELATED INN [ChemIDplus:] synonym: "candicidin" RELATED INN [ChemIDplus:] synonym: "Candizidin" RELATED [ChemIDplus:] synonym: "candicidina" RELATED INN [ChemIDplus:] synonym: "candicidinum" RELATED INN [ChemIDplus:] synonym: "Candicidin" EXACT [ChEMBL:] xref: KEGG DRUG:D03347 "KEGG DRUG" xref: Beilstein:8191911 "Beilstein Registry Number" xref: KEGG DRUG:1403-17-4 "CAS Registry Number" xref: DrugBank:DB01152 "DrugBank" xref: ChemIDplus:1403-17-4 "CAS Registry Number" xref: Beilstein:8676490 "Beilstein Registry Number" xref: Beilstein:9187362 "Beilstein Registry Number" xref: Patent:US2872373 "Patent" xref: Patent:US2992162 "Patent" xref: Beilstein:8676491 "Beilstein Registry Number" is_a: CHEBI:26177 relationship: has_role CHEBI:35718 is_a: CHEBI:25105 relationship: has_part CHEBI:3349 [Term] id: CHEBI:3349 name: candicidin D def: "A 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus." [] synonym: "Candicidin D" EXACT [KEGG COMPOUND:] synonym: "(23E,25E,27E,29E,31E,33E,35E)-22-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxooxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "candicidin D1" RELATED [ChemIDplus:] synonym: "levorin A2" RELATED [ChEBI:] synonym: "C59H84N2O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPGSFDUODIJJGF-JBUZINEHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5674962 "PubMed citation" xref: ChEMBL:774598 "ChEMBL COMPOUND" xref: Beilstein:9183661 "Beilstein Registry Number" xref: KEGG COMPOUND:39372-30-0 "CAS Registry Number" xref: DrugBank:DB01152 "DrugBank" xref: KEGG COMPOUND:C06690 "KEGG COMPOUND" xref: Wikipedia:Candicidin "Wikipedia" xref: ChemIDplus:39372-30-0 "CAS Registry Number" is_a: CHEBI:25105 is_a: CHEBI:26177 relationship: has_role CHEBI:35718 [Term] id: CHEBI:62743 name: 4,4'-diaponeurosporene def: "An apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus." [] synonym: "all-trans-4,4'-diaponeurosporene" RELATED [ChEBI:] synonym: "all-trans-4,4'-diaponeurosporene" RELATED [UniProt:] synonym: "(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H42" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPSYVUBUILNSRF-MQMKOTMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10498735 "PubMed citation" xref: CiteXplore:11566453 "PubMed citation" xref: ChemIDplus:53872-50-7 "CAS Registry Number" xref: CiteXplore:8002598 "PubMed citation" xref: KEGG COMPOUND:C16145 "KEGG COMPOUND" xref: MetaCyc:CPD-9911 "MetaCyc" xref: Reaxys:2280899 "Reaxys Registry Number" is_a: CHEBI:36783 is_a: CHEBI:35191 is_a: CHEBI:48121 [Term] id: CHEBI:62741 name: 4,4'-diapo-zeta-carotene def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." [] synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-diapo-zeta-carotenes" RELATED [ChEBI:] synonym: "4,4'-diapo-zeta-carotene" EXACT [UniProt:] synonym: "C30H44" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMKRPXUHIPSAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36783 is_a: CHEBI:35191 is_a: CHEBI:48121 [Term] id: CHEBI:62742 name: all-trans-4,4'-diapo-zeta-carotene def: "A 4,4'-diapo-zeta-carotene in which the double bonds at positions 6, 8, 10, 12, 14, 16, and 18 have E- (trans-) geometry." [] synonym: "4,4'-diapo-zeta-carotene" RELATED [ChEBI:] synonym: "all-trans-4,4'-diapo-zeta-carotene" EXACT [UniProt:] synonym: "(6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H44" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMKRPXUHIPSAW-ZOKJSSERSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10498735 "PubMed citation" xref: CiteXplore:11566453 "PubMed citation" xref: CiteXplore:8002598 "PubMed citation" xref: MetaCyc:CPD-9910 "MetaCyc" xref: Reaxys:2284449 "Reaxys Registry Number" is_a: CHEBI:62741 [Term] id: CHEBI:62739 name: 4,4'-diapophytofluene def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." [] synonym: "4,4'-diapophytofluenes" RELATED [ChEBI:] synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-diapophytofluene" EXACT [UniProt:] synonym: "C30H46" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XJMTWNXFNQAKGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36783 is_a: CHEBI:35191 is_a: CHEBI:48121 [Term] id: CHEBI:62740 name: all-trans-4,4'-diapophytofluene def: "A 4,4'-diapophytofluene in which the double bonds at positions 6, 8, 10, 12, 14, and 18 have E- (trans-) geometry." [] synonym: "(6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-diapophytofluene" RELATED [ChEBI:] synonym: "all-trans-4,4'-diapophytofluene" EXACT [UniProt:] synonym: "C30H46" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=XJMTWNXFNQAKGS-AXODYVGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10498735 "PubMed citation" xref: MetaCyc:CPD-9908 "MetaCyc" xref: CiteXplore:11566453 "PubMed citation" xref: CiteXplore:8002598 "PubMed citation" xref: Reaxys:2334822 "Reaxys Registry Number" is_a: CHEBI:62739 [Term] id: CHEBI:62736 name: 4,4'-diapophytoene def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." [] synonym: "dehydrosqualene" RELATED [ChEBI:] synonym: "4,4'-diapophytoene" EXACT [UniProt:] synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H48" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NXJJBCPAGHGVJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36783 is_a: CHEBI:35191 is_a: CHEBI:48121 [Term] id: CHEBI:62737 name: all-trans-4,4'-diapophytoene def: "A 4,4'-diapophytoene in which the double bonds at positions 6, 10, 12, 14, and 18 have E- (trans-) geometry." [] synonym: "dehydrosqualene" RELATED [ChEBI:] synonym: "(12E)-dehydrosqualene" RELATED [ChEBI:] synonym: "4,4'-diapophytoene" RELATED [ChEBI:] synonym: "all-trans-4,4'-diapophytoene" EXACT [UniProt:] synonym: "12-trans-dehydrosqualene" RELATED [ChEBI:] synonym: "12trans-dehydrosqualene" RELATED [ChEBI:] synonym: "(6E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H48" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=NXJJBCPAGHGVJC-MAYJZIKRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1821234 "Reaxys Registry Number" xref: CiteXplore:10498735 "PubMed citation" xref: CiteXplore:11566453 "PubMed citation" xref: CiteXplore:8002598 "PubMed citation" is_a: CHEBI:62736 [Term] id: CHEBI:62738 name: 15-cis-4,4'-diapophytoene def: "A 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry." [] synonym: "(6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "12cis-dehydrosqualene" RELATED [ChEBI:] synonym: "15-cis-4,4'-diapophytoene" EXACT [UniProt:] synonym: "(12Z)-dehydrosqualene" RELATED [ChEBI:] synonym: "12-cis-dehydrosqualene" RELATED [ChEBI:] synonym: "C30H48" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=NXJJBCPAGHGVJC-LIKFLUFESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-9906 "MetaCyc" xref: CiteXplore:7275937 "PubMed citation" xref: Reaxys:9234037 "Reaxys Registry Number" xref: KEGG COMPOUND:C16144 "KEGG COMPOUND" is_a: CHEBI:62736 [Term] id: CHEBI:62854 name: beta-elemene def: "A sesquiterpene that consists of cyclohexane bearing methyl and vinyl substituents at position 1 as well as two isopropenyl substituents at positions 2 and 4." [] synonym: "beta-Elemene" EXACT [KEGG COMPOUND:] synonym: "(1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane" RELATED [IUPAC:] synonym: "(1alpha,2beta,4beta)-1-Methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane" RELATED [ChemIDplus:] synonym: "rel-(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2beta,4beta)-1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:33880-83-0 "CAS Registry Number" xref: CiteXplore:21246417 "PubMed citation" xref: CiteXplore:20663036 "PubMed citation" xref: CiteXplore:20399285 "PubMed citation" xref: CiteXplore:20416170 "PubMed citation" xref: CiteXplore:21809584 "PubMed citation" xref: CiteXplore:20193603 "PubMed citation" xref: CiteXplore:20405479 "PubMed citation" xref: CiteXplore:20456328 "PubMed citation" xref: KEGG COMPOUND:33880-83-0 "CAS Registry Number" xref: CiteXplore:21616632 "PubMed citation" xref: CiteXplore:18442668 "PubMed citation" xref: KEGG COMPOUND:C17094 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33880-83-0 "CAS Registry Number" xref: CiteXplore:21681682 "PubMed citation" xref: CiteXplore:20563582 "PubMed citation" xref: CiteXplore:19513519 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:48121 relationship: has_role CHEBI:35610 [Term] id: CHEBI:62855 name: (-)-beta-elemene def: "The (-)-enantiomer of beta-elemene that has (1S,2S,4R)-configuration." [] synonym: "(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [ChemIDplus:] synonym: "(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane" RELATED [IUPAC:] synonym: "beta-elemene" RELATED [ChEBI:] synonym: "(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane" RELATED [ChEBI:] synonym: "beta-Elemen" RELATED [ChemIDplus:] synonym: "2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Levo-beta-elemene" RELATED [ChemIDplus:] synonym: "(-)-beta-Elemene" EXACT [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPFTUNCRGUEPRZ-QLFBSQMISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19128976 "PubMed citation" xref: CiteXplore:15868412 "PubMed citation" xref: CiteXplore:21246417 "PubMed citation" xref: CiteXplore:12058328 "PubMed citation" xref: CiteXplore:15868411 "PubMed citation" xref: ChEMBL:574440 "ChEMBL COMPOUND" xref: ChemIDplus:515-13-9 "CAS Registry Number" xref: Reaxys:2207781 "Reaxys Registry Number" xref: NIST Chemistry WebBook:515-13-9 "CAS Registry Number" is_a: CHEBI:62854 relationship: has_role CHEBI:35610 [Term] id: CHEBI:9638 name: torulene def: "A carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position." [] synonym: "torulene" EXACT [UniProt:] synonym: "(3'E)-3',4'-didehydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H54" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=AIBOHNYYKWYQMM-MXBSLTGDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17493127 "PubMed citation" xref: CiteXplore:18982370 "PubMed citation" xref: CiteXplore:18812228 "PubMed citation" xref: CiteXplore:20002186 "PubMed citation" xref: CiteXplore:15168092 "PubMed citation" xref: KEGG COMPOUND:547-23-9 "CAS Registry Number" xref: CiteXplore:1475263 "PubMed citation" xref: KEGG COMPOUND:C08613 "KEGG COMPOUND" xref: MetaCyc:CPD-7953 "MetaCyc" xref: CiteXplore:17610084 "PubMed citation" xref: Reaxys:2489040 "Reaxys Registry Number" xref: ChemIDplus:547-23-9 "CAS Registry Number" xref: CiteXplore:17898860 "PubMed citation" is_a: CHEBI:23042 is_a: CHEBI:48121 [Term] id: CHEBI:33644 name: acetylenes def: "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acetylenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 [Term] id: CHEBI:33650 name: acyclic acetylene def: "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acyclic acetylenes" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:22339 name: alkyne def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." [] synonym: "alkynes" RELATED [ChEBI:] synonym: "alkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:27518 name: acetylene alt_id: CHEBI:22199 alt_id: CHEBI:2419 alt_id: CHEBI:42285 def: "An alkyne that has formula C2H2." [] synonym: "Narcylen" RELATED [ChemIDplus:] synonym: "[CH(CH)]" RELATED [MolBase:] synonym: "C2H2" RELATED [NIST Chemistry WebBook:] synonym: "ethyne" RELATED [ChEBI:] synonym: "Ethin" RELATED [ChEBI:] synonym: "acetylene" EXACT [IUPAC:] synonym: "Acetylen" RELATED [ChemIDplus:] synonym: "HC#CH" RELATED [ChEBI:] synonym: "Azetylen" RELATED [ChEBI:] synonym: "ethyne" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylene" RELATED [NIST Chemistry WebBook:] synonym: "CH#CH" RELATED [IUPAC:] synonym: "HCCH" RELATED [ChEBI:] synonym: "Ethyne" RELATED [KEGG COMPOUND:] synonym: "Acetylene" EXACT [KEGG COMPOUND:] synonym: "C2H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:936 "MolBase" xref: ChEMBL:291331 "ChEMBL COMPOUND" xref: ChemIDplus:74-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:74-86-2 "CAS Registry Number" xref: Gmelin:210 "Gmelin Registry Number" xref: Beilstein:906677 "Beilstein Registry Number" xref: ChEBI:c0526 "UM-BBD compID" xref: KEGG COMPOUND:C01548 "KEGG COMPOUND" xref: KEGG COMPOUND:74-86-2 "CAS Registry Number" is_a: CHEBI:22339 [Term] id: CHEBI:64159 name: 2-methyl-6-(phenylethynyl)pyridine def: "A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw." [] synonym: "2-methyl-6-(phenylethynyl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "MPEP" RELATED [ChemIDplus:] synonym: "6-Methyl-2-(phenylethynyl)pyridine" RELATED [ChemIDplus:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(n1)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NEWKHUASLBMWRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21069781 "PubMed citation" xref: CiteXplore:21255635 "PubMed citation" xref: CiteXplore:22261382 "PubMed citation" xref: CiteXplore:21964032 "PubMed citation" xref: CiteXplore:20579001 "PubMed citation" xref: CiteXplore:21971021 "PubMed citation" xref: CiteXplore:21896278 "PubMed citation" xref: CiteXplore:21656124 "PubMed citation" xref: ChEMBL:200257 "ChEMBL COMPOUND" xref: Reaxys:140513 "Reaxys Registry Number" xref: ChemIDplus:219911-35-0 "CAS Registry Number" xref: CiteXplore:22034224 "PubMed citation" xref: CiteXplore:22079159 "PubMed citation" xref: CiteXplore:21833506 "PubMed citation" xref: CiteXplore:22267204 "PubMed citation" xref: CiteXplore:22172929 "PubMed citation" is_a: CHEBI:25340 relationship: has_parent_hydride CHEBI:27518 relationship: has_role CHEBI:63963 relationship: has_role CHEBI:35474 relationship: is_conjugate_base_of CHEBI:64160 [Term] id: CHEBI:40297 name: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine is_a: CHEBI:38338 is_a: CHEBI:38207 is_a: CHEBI:38785 is_a: CHEBI:22339 [Term] id: CHEBI:48086 name: propyne def: "An alkyne that has formula C3H4." [] synonym: "1-propyne" RELATED [ChemIDplus:] synonym: "propine" RELATED [ChemIDplus:] synonym: "prop-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl acetylene" RELATED [ChemIDplus:] synonym: "methylacetylene" RELATED [ChemIDplus:] synonym: "allylene" RELATED [ChemIDplus:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4/c1-3-2/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74-99-7 "CAS Registry Number" xref: ChEMBL:291536 "ChEMBL COMPOUND" xref: Beilstein:878138 "Beilstein Registry Number" xref: NIST Chemistry WebBook:74-99-7 "CAS Registry Number" is_a: CHEBI:22339 [Term] id: CHEBI:48087 name: but-1-yne def: "An alkyne that has formula C4H6." [] synonym: "ethylacetylene" RELATED [ChemIDplus:] synonym: "but-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "1-butyne" RELATED [ChemIDplus:] synonym: "ethyl acetylene" RELATED [ChemIDplus:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-00-6 "CAS Registry Number" xref: Beilstein:1304439 "Beilstein Registry Number" xref: NIST Chemistry WebBook:107-00-6 "CAS Registry Number" is_a: CHEBI:22339 [Term] id: CHEBI:51579 name: biphenylacetylene def: "An arylacetylene that has formula C14H10." [] synonym: "1,1'-ethyne-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tolan" RELATED [ChemIDplus:] synonym: "Tolane" RELATED [ChemIDplus:] synonym: "Diphenylethyne" RELATED [ChemIDplus:] synonym: "1,2-Diphenylacetylene" RELATED [ChemIDplus:] synonym: "C14H10" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRXXLCKWQFKACW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:501-65-5 "CAS Registry Number" xref: ChEMBL:477605 "ChEMBL COMPOUND" xref: Beilstein:606478 "Beilstein Registry Number" xref: NIST Chemistry WebBook:501-65-5 "CAS Registry Number" is_a: CHEBI:22339 relationship: has_role CHEBI:51217 is_a: CHEBI:51929 [Term] id: CHEBI:33651 name: alkadiyne def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon triple bonds." [] synonym: "alkadiynes" RELATED [ChEBI:] synonym: "alkadiynes" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadiyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:37820 name: buta-1,3-diyne def: "An alkadiyne that has formula C4H2." [] synonym: "Butadiyne" RELATED [NIST Chemistry WebBook:] synonym: "Biacetylene" RELATED [NIST Chemistry WebBook:] synonym: "buta-1,3-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "Diacetylene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Butadiyne" RELATED [ChemIDplus:] synonym: "Biethynyl" RELATED [NIST Chemistry WebBook:] synonym: "HC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "C4H2" RELATED FORMULA [ChemIDplus:] synonym: "C#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:460-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:460-12-8 "CAS Registry Number" xref: Beilstein:1236317 "Beilstein Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37821 name: hexa-1,5-diyne def: "An alkadiyne that has formula C6H6." [] synonym: "Dipropargyl" RELATED [ChemIDplus:] synonym: "1,5-Hexadiyne" RELATED [ChemIDplus:] synonym: "HC#CCH2CH2C#CH" RELATED [NIST Chemistry WebBook:] synonym: "Bipropargyl" RELATED [ChemIDplus:] synonym: "hexa-1,5-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6" RELATED FORMULA [ChemIDplus:] synonym: "C#CCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFIBSNDOVCWPBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:628-16-0 "CAS Registry Number" xref: Beilstein:505961 "Beilstein Registry Number" xref: ChemIDplus:628-16-0 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37822 name: dodeca-2,10-diyne def: "An alkadiyne that has formula C12H18." [] synonym: "dodeca-2,10-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "2,10-Dodecadiyne" RELATED [ChemIDplus:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC#CCCCCCCC#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CNMHMGNWEVHOCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31699-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:31699-38-4 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37823 name: deca-1,9-diyne def: "An alkadiyne that has formula C10H14." [] synonym: "1,9-Decadiyne" RELATED [ChemIDplus:] synonym: "deca-1,9-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChemIDplus:] synonym: "C#CCCCCCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ILVDYAGPHFWNQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1734594 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1720-38-3 "CAS Registry Number" xref: ChemIDplus:1720-38-3 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:51588 name: 1,4-diphenylbutadiyne def: "An alkadiyne that has formula C16H10." [] synonym: "1,1'-buta-1,3-diyne-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenyl-1,3-butadiyne" RELATED [NIST Chemistry WebBook:] synonym: "1,4-diphenyl-1,3-butadiyne" RELATED [ChemIDplus:] synonym: "diphenylbutadiyne" RELATED [NIST Chemistry WebBook:] synonym: "(4-phenyl-1,3-butadiynyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "diphenyldiacetylene" RELATED [NIST Chemistry WebBook:] synonym: "C16H10" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1ccc(cc1)C#CC#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQFJYLWNWIYKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:886-66-8 "CAS Registry Number" xref: ChemIDplus:886-66-8 "CAS Registry Number" xref: Beilstein:1910105 "Beilstein Registry Number" is_a: CHEBI:33651 relationship: has_role CHEBI:51217 [Term] id: CHEBI:33652 name: alkatriyne def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon triple bonds." [] synonym: "alkatriyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatriynes" RELATED [ChEBI:] synonym: "alkatriynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:9662 name: triacetylene def: "An alkatriyne that has formula C6H2." [] synonym: "HC#C-C#C-C#CH" RELATED [IUPAC:] synonym: "hexa-1,3,5-triyne" EXACT IUPAC_NAME [IUPAC:] synonym: "Triacetylene" EXACT [KEGG COMPOUND:] synonym: "HC#CC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-Hexatriyne" RELATED [KEGG COMPOUND:] synonym: "C6H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#CC#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3161-99-7 "CAS Registry Number" xref: KEGG COMPOUND:3161-99-7 "CAS Registry Number" xref: Beilstein:1731000 "Beilstein Registry Number" xref: KEGG COMPOUND:C08463 "KEGG COMPOUND" xref: Gmelin:277863 "Gmelin Registry Number" is_a: CHEBI:33652 [Term] id: CHEBI:33649 name: cyclic acetylene def: "Cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "cyclic acetylenes" RELATED [ChEBI:] synonym: "cyclic acetylenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33644 is_a: CHEBI:33654 [Term] id: CHEBI:33648 name: cycloalkyne def: "Unsaturated monocyclic hydrocarbons having one endocyclic triple bond." [] synonym: "cycloalkynes" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkynes" RELATED [ChEBI:] is_a: CHEBI:33664 is_a: CHEBI:33649 [Term] id: CHEBI:37815 name: cyclooctyne def: "A cycloalkyne that has formula C8H12." [] synonym: "cyclooctyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCC#CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPWOOKQUDFIEIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1781-78-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1781-78-8 "CAS Registry Number" xref: Beilstein:1209275 "Beilstein Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37816 name: cyclononyne def: "A cycloalkyne that has formula C9H14." [] synonym: "cyclononyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXUICIMSUQBFMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6573-52-0 "CAS Registry Number" xref: Beilstein:1920441 "Beilstein Registry Number" xref: ChemIDplus:6573-52-0 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37817 name: cyclodecyne def: "A cycloalkyne that has formula C10H16." [] synonym: "cyclodecyne" EXACT [ChEBI:] synonym: "C10H16" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMJEAAFHCTKBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3022-41-1 "CAS Registry Number" xref: Beilstein:2203338 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3022-41-1 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37818 name: cycloundecyne def: "A cycloalkyne that has formula C11H18." [] synonym: "cycloundecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIYBBSKJDMKBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:702-32-9 "CAS Registry Number" xref: Beilstein:2346592 "Beilstein Registry Number" xref: ChemIDplus:702-32-9 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37819 name: cyclododecyne def: "A cycloalkyne that has formula C12H20." [] synonym: "cyclododecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BYDOJAHKOHCERE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1129-90-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1129-90-4 "CAS Registry Number" xref: Beilstein:1850994 "Beilstein Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:51929 name: arylacetylene def: "An acetylene with the general formula R(1)-C#C-R(2) where at least one of R(1) or R(2) is an aryl group." [] synonym: "aryl-acetylenes" RELATED [ChEBI:] synonym: "aryl acetylenes" RELATED [ChEBI:] synonym: "arylacetylenes" RELATED [ChEBI:] synonym: "aryl acetylene" RELATED [ChEBI:] synonym: "aryl-acetylene" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:59831 name: enyne def: "A compound containing a carbon chain that contains a carbon-carbon double bond and a carbon-carbon triple bond." [] synonym: "enynes" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:53272 name: enediyne def: "Any organic entity containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." [] synonym: "enediynes" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:53268 name: enediyne antibiotic def: "One of a class of bacterial natural products characterized by either a nine- or ten-membered ring containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." [] synonym: "enediyne" RELATED [ChEBI:] synonym: "enediyne antibiotics" RELATED [ChEBI:] synonym: "enediynes" RELATED [ChEBI:] is_a: CHEBI:49319 is_a: CHEBI:53272 [Term] id: CHEBI:53271 name: esperamicin is_a: CHEBI:53268 [Term] id: CHEBI:53273 name: esperamicin A1 def: "A naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage." [] synonym: "methyl {(1R,4Z,8R,12S,13E)-8-[(4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranosyl]-4-{[(2,6-dideoxy-4--methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy]amino}-beta-D-glucopyranosyl)oxy]-12-[(2,6-dideoxy-3-O-{4,5-dimethoxy-2-[(2-methoxyprop-2-enoyl)amino]benzoyl}-alpha-L-lyxo-hexopyranosyl)oxy]-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H80N4O22S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38-,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQQFQHBKUKHIS-KSFFZXMPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99674-26-7 "CAS Registry Number" xref: CiteXplore:2813351 "PubMed citation" is_a: CHEBI:53271 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22333 [Term] id: CHEBI:59832 name: triyne def: "An acetylene containing three carbon-carbon triple bonds." [] synonym: "triynes" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:59834 name: tetrayne def: "An acetylene containing four carbon-carbon triple bonds." [] synonym: "tetraynes" RELATED [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:33663 name: cyclic hydrocarbon synonym: "cyclic hydrocarbons" RELATED [ChEBI:] synonym: "cyclic hydrocarbon" EXACT [ChEBI:] is_a: CHEBI:24632 is_a: CHEBI:33598 [Term] id: CHEBI:33658 name: arene def: "Any monocyclic or polycyclic aromatic hydrocarbon." [] synonym: "arene" EXACT IUPAC_NAME [IUPAC:] synonym: "arenes" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33663 is_a: CHEBI:33659 [Term] id: CHEBI:33847 name: monocyclic arene def: "A monocyclic aromatic hydrocarbon." [] synonym: "monocyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33658 [Term] id: CHEBI:33842 name: aromatic annulene synonym: "aromatic annulenes" RELATED [ChEBI:] is_a: CHEBI:33662 is_a: CHEBI:33847 [Term] id: CHEBI:16716 name: benzene alt_id: CHEBI:13876 alt_id: CHEBI:41187 alt_id: CHEBI:3025 alt_id: CHEBI:22703 def: "A six-carbon aromatic compound in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." [] synonym: "Pyrobenzol" RELATED [ChemIDplus:] synonym: "benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl hydride" RELATED [UM-BBD:] synonym: "Benzol" RELATED [ChemIDplus:] synonym: "Pyrobenzole" RELATED [ChemIDplus:] synonym: "[6]annulene" RELATED [NIST Chemistry WebBook:] synonym: "Phene" RELATED [ChemIDplus:] synonym: "Coal naphtha" RELATED [ChemIDplus:] synonym: "Benzen" RELATED [IUPAC:] synonym: "Benzine" RELATED [UM-BBD:] synonym: "benzene" EXACT [ChEBI:] synonym: "benzole" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexatriene" RELATED [UM-BBD:] synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus:] synonym: "Mineral naphtha" RELATED [ChemIDplus:] synonym: "BENZENE" EXACT [PDBeChem:] synonym: "Benzene" EXACT [KEGG COMPOUND:] synonym: "C6H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:969212 "Beilstein Registry Number" xref: CiteXplore:21325737 "PubMed citation" xref: ChEMBL:116832 "ChEMBL COMPOUND" xref: Gmelin:1671 "Gmelin Registry Number" xref: Wikipedia:Benzene "Wikipedia" xref: HMDB:HMDB01505 "HMDB" xref: CiteXplore:6353911 "PubMed citation" xref: CiteXplore:16161967 "PubMed citation" xref: ChemIDplus:71-43-2 "CAS Registry Number" xref: CiteXplore:18836923 "PubMed citation" xref: NIST Chemistry WebBook:71-43-2 "CAS Registry Number" xref: Reaxys:969212 "Reaxys Registry Number" xref: PDBeChem:BNZ "PDBeChem" xref: KEGG COMPOUND:C01407 "KEGG COMPOUND" xref: KEGG COMPOUND:71-43-2 "CAS Registry Number" xref: UM-BBD:c0142 "UM-BBD compID" is_a: CHEBI:33842 relationship: has_role CHEBI:48355 relationship: has_role CHEBI:50903 is_a: CHEBI:22712 [Term] id: CHEBI:35496 name: fluorobenzene synonym: "fluorobenzenes" RELATED [ChEBI:] is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:16716 [Term] id: CHEBI:5115 name: monofluorobenzene def: "A fluorobenzene that has formula C6H5F." [] synonym: "Fluorobenzene" RELATED [KEGG COMPOUND:] synonym: "monofluorobenzene" EXACT [NIST Chemistry WebBook:] synonym: "phenyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "Fluorbenzol" RELATED [ChEBI:] synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5F" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:462-06-6 "CAS Registry Number" xref: Gmelin:49856 "Gmelin Registry Number" xref: Beilstein:1236623 "Beilstein Registry Number" xref: ChEMBL:116638 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11272 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-06-6 "CAS Registry Number" xref: KEGG COMPOUND:462-06-6 "CAS Registry Number" is_a: CHEBI:35496 [Term] id: CHEBI:31618 name: fludiazepam def: "A 1,4-benzodiazepinone that has formula C16H12ClFN2O." [] synonym: "7-chloro-5-(o-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "fludiazepam" EXACT [ChemIDplus:] synonym: "Erispan" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12ClFN2O" RELATED FORMULA [KEGG DRUG:] synonym: "CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROYOYTLGDLIGBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3900-31-0 "CAS Registry Number" xref: KEGG DRUG:D01354 "KEGG DRUG" xref: Patent:US3051701 "Patent" xref: ChemIDplus:3900-31-0 "CAS Registry Number" xref: Patent:DE1136709 "Patent" xref: ChEMBL:111763 "ChEMBL COMPOUND" xref: Beilstein:686115 "Beilstein Registry Number" is_a: CHEBI:35500 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:5115 relationship: has_functional_parent CHEBI:49575 relationship: has_role CHEBI:35474 [Term] id: CHEBI:49603 name: lapatinib alt_id: CHEBI:38636 alt_id: CHEBI:49602 def: "A quinazoline that has formula C29H26ClFN4O4S." [] synonym: "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "GW 572016" RELATED [ChemIDplus:] synonym: "Tykerb" RELATED [ChemIDplus:] synonym: "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE" RELATED [PDBeChem:] synonym: "C29H26ClFN4O4S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=BCFGMOOMADDAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Lapatinib "Wikipedia" xref: ChEMBL:114805 "ChEMBL COMPOUND" xref: Beilstein:10502247 "Beilstein Registry Number" xref: ChemIDplus:231277-92-2 "CAS Registry Number" xref: PDBeChem:FMM "PDBeChem" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38637 is_a: CHEBI:37143 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:5115 is_a: CHEBI:38530 is_a: CHEBI:24129 [Term] id: CHEBI:7936 name: paroxetine def: "A benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo." [] synonym: "paroxetina" RELATED INN [DrugBank:] synonym: "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Paroxetine" EXACT [KEGG COMPOUND:] synonym: "paroxetinum" RELATED INN [DrugBank:] synonym: "(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine" RELATED [ChemIDplus:] synonym: "C19H20FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:61869-08-7 "CAS Registry Number" xref: CiteXplore:15853570 "PubMed citation" xref: CiteXplore:17612590 "PubMed citation" xref: CiteXplore:15613191 "PubMed citation" xref: CiteXplore:15992089 "PubMed citation" xref: CiteXplore:15544025 "PubMed citation" xref: CiteXplore:17122538 "PubMed citation" xref: CiteXplore:17559097 "PubMed citation" xref: CiteXplore:16397315 "PubMed citation" xref: CiteXplore:12027788 "PubMed citation" xref: CiteXplore:22198456 "PubMed citation" xref: CiteXplore:22353759 "PubMed citation" xref: CiteXplore:14624192 "PubMed citation" xref: CiteXplore:12818234 "PubMed citation" xref: CiteXplore:12088162 "PubMed citation" xref: CiteXplore:11324355 "PubMed citation" xref: CiteXplore:11169163 "PubMed citation" xref: CiteXplore:15903129 "PubMed citation" xref: CiteXplore:21452176 "PubMed citation" xref: CiteXplore:15048901 "PubMed citation" xref: CiteXplore:14516531 "PubMed citation" xref: CiteXplore:14619895 "PubMed citation" xref: CiteXplore:12920419 "PubMed citation" xref: CiteXplore:18983224 "PubMed citation" xref: CiteXplore:11893234 "PubMed citation" xref: CiteXplore:14521492 "PubMed citation" xref: CiteXplore:19851065 "PubMed citation" xref: CiteXplore:17874333 "PubMed citation" xref: CiteXplore:12369443 "PubMed citation" xref: CiteXplore:12906023 "PubMed citation" xref: CiteXplore:11565622 "PubMed citation" xref: CiteXplore:22212003 "PubMed citation" xref: CiteXplore:21404089 "PubMed citation" xref: CiteXplore:17219219 "PubMed citation" xref: CiteXplore:11281965 "PubMed citation" xref: CiteXplore:11360029 "PubMed citation" xref: CiteXplore:11271409 "PubMed citation" xref: CiteXplore:15376524 "PubMed citation" xref: CiteXplore:14689334 "PubMed citation" xref: CiteXplore:19687003 "PubMed citation" xref: CiteXplore:16913391 "PubMed citation" xref: CiteXplore:12421645 "PubMed citation" xref: CiteXplore:11819027 "PubMed citation" xref: CiteXplore:21939725 "PubMed citation" xref: CiteXplore:21922171 "PubMed citation" xref: CiteXplore:22153922 "PubMed citation" xref: CiteXplore:21909633 "PubMed citation" xref: KEGG DRUG:D02362 "KEGG DRUG" xref: KEGG COMPOUND:C07415 "KEGG COMPOUND" xref: Reaxys:7467879 "Reaxys Registry Number" xref: CiteXplore:18345955 "PubMed citation" xref: CiteXplore:15264994 "PubMed citation" xref: CiteXplore:12820211 "PubMed citation" xref: CiteXplore:11910269 "PubMed citation" xref: CiteXplore:17452166 "PubMed citation" xref: CiteXplore:22283559 "PubMed citation" xref: CiteXplore:21739267 "PubMed citation" xref: CiteXplore:22263916 "PubMed citation" xref: DrugBank:DB00715 "DrugBank" xref: CiteXplore:15374134 "PubMed citation" xref: CiteXplore:11513198 "PubMed citation" xref: CiteXplore:11563413 "PubMed citation" xref: CiteXplore:15963219 "PubMed citation" xref: CiteXplore:15241233 "PubMed citation" xref: CiteXplore:17162096 "PubMed citation" xref: CiteXplore:16426087 "PubMed citation" xref: CiteXplore:16822276 "PubMed citation" xref: CiteXplore:11009210 "PubMed citation" xref: Wikipedia:Paroxetine "Wikipedia" xref: ChEMBL:106643 "ChEMBL COMPOUND" xref: ChemIDplus:61869-08-7 "CAS Registry Number" xref: Beilstein:7467879 "Beilstein Registry Number" xref: CiteXplore:18273418 "PubMed citation" xref: CiteXplore:14566200 "PubMed citation" xref: CiteXplore:17652957 "PubMed citation" xref: CiteXplore:17286545 "PubMed citation" xref: CiteXplore:22240860 "PubMed citation" xref: CiteXplore:22377745 "PubMed citation" xref: CiteXplore:21908494 "PubMed citation" xref: CiteXplore:14673053 "PubMed citation" xref: CiteXplore:14978354 "PubMed citation" xref: CiteXplore:16765127 "PubMed citation" xref: CiteXplore:18808757 "PubMed citation" xref: CiteXplore:15199661 "PubMed citation" xref: CiteXplore:15845695 "PubMed citation" xref: CiteXplore:14566196 "PubMed citation" xref: CiteXplore:16395417 "PubMed citation" is_a: CHEBI:26151 relationship: has_role CHEBI:35469 is_a: CHEBI:38298 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:5115 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50949 is_a: CHEBI:35618 relationship: has_role CHEBI:50908 relationship: has_role CHEBI:50183 relationship: is_conjugate_base_of CHEBI:64197 [Term] id: CHEBI:38582 name: difluorobenzene synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Difluorbenzol" RELATED [ChEBI:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35496 [Term] id: CHEBI:38583 name: 1,2-difluorobenzene def: "A difluorobenzene that has formula C6H4F2." [] synonym: "1,2-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-difluorobenzene" RELATED [ChemIDplus:] synonym: "1,2-Difluorbenzol" RELATED [ChEBI:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:367-11-3 "CAS Registry Number" xref: NIST Chemistry WebBook:367-11-3 "CAS Registry Number" xref: ChemIDplus:1905113 "Beilstein Registry Number" xref: Gmelin:260714 "Gmelin Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:38584 name: 1,3-difluorobenzene def: "A difluorobenzene that has formula C6H4F2." [] synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "meta-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Difluorbenzol" RELATED [ChEBI:] synonym: "m-difluorobenzene" RELATED [ChemIDplus:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEMGWPRHOOEKTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:200891 "Gmelin Registry Number" xref: Beilstein:1904537 "Beilstein Registry Number" xref: NIST Chemistry WebBook:372-18-9 "CAS Registry Number" xref: ChemIDplus:372-18-9 "CAS Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:38585 name: 1,4-difluorobenzene def: "A difluorobenzene that has formula C6H4F2." [] synonym: "p-difluorobenzene" RELATED [ChemIDplus:] synonym: "1,4-Difluorbenzol" RELATED [ChEBI:] synonym: "1,4-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "para-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1904541 "Beilstein Registry Number" xref: ChEMBL:598447 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:540-36-3 "CAS Registry Number" xref: ChemIDplus:540-36-3 "CAS Registry Number" xref: Gmelin:142070 "Gmelin Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:38589 name: hexafluorobenzene def: "A fluorobenzene that has formula C6F6." [] synonym: "hexafluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexafluorbenzol" RELATED [ChEBI:] synonym: "perfluorobenzene" RELATED [ChemIDplus:] synonym: "1,2,3,4,5,6-hexafluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6F6" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQBFAOFFOQMSGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1683438 "Beilstein Registry Number" xref: NIST Chemistry WebBook:392-56-3 "CAS Registry Number" xref: ChemIDplus:392-56-3 "CAS Registry Number" xref: Gmelin:101976 "Gmelin Registry Number" is_a: CHEBI:35496 is_a: CHEBI:38824 [Term] id: CHEBI:38976 name: alkylbenzene def: "Benzene substituted with one or more alkyl groups." [] synonym: "alkylbenzene" EXACT [ChEBI:] synonym: "alkylbenzenes" RELATED [ChEBI:] synonym: "Alkylbenzol" RELATED [ChEBI:] is_a: CHEBI:22712 relationship: has_parent_hydride CHEBI:16716 is_a: CHEBI:33847 [Term] id: CHEBI:38975 name: methylbenzene def: "Benzene substituted with one or more methyl groups." [] synonym: "methylbenzenes" RELATED [ChEBI:] is_a: CHEBI:38976 [Term] id: CHEBI:38641 name: trimethylbenzene synonym: "methylxylene" RELATED [ChemIDplus:] synonym: "trimethyl benzene" RELATED [ChemIDplus:] synonym: "trimethylbenzenes" RELATED [ChemIDplus:] synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25551-13-7 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:34833 name: 1,3,5-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "Mesitylene" RELATED [KEGG COMPOUND:] synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "sym-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "s-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,5-dimethyltoluene" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:108-67-8 "CAS Registry Number" xref: ChEMBL:1260339 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14508 "KEGG COMPOUND" xref: ChemIDplus:108-67-8 "CAS Registry Number" xref: Beilstein:906806 "Beilstein Registry Number" xref: KEGG COMPOUND:108-67-8 "CAS Registry Number" xref: Gmelin:2956 "Gmelin Registry Number" is_a: CHEBI:38641 [Term] id: CHEBI:34037 name: 1,2,3-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "Hemimellitene" RELATED [KEGG COMPOUND:] synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "hemellitol" RELATED [ChemIDplus:] synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "hemimellitol" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14518 "KEGG COMPOUND" xref: KEGG COMPOUND:526-73-8 "CAS Registry Number" xref: ChemIDplus:1903410 "Beilstein Registry Number" xref: NIST Chemistry WebBook:526-73-8 "CAS Registry Number" xref: Gmelin:326517 "Gmelin Registry Number" xref: ChEMBL:1260337 "ChEMBL COMPOUND" is_a: CHEBI:38641 [Term] id: CHEBI:34039 name: 1,2,4-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "1,2,4-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "Psi-cumene" RELATED [ChemIDplus:] synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Pseudocumol" RELATED [ChemIDplus:] synonym: "psi-Cumene" RELATED [NIST Chemistry WebBook:] synonym: "as-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "Uns-trimethylbenzene" RELATED [ChemIDplus:] synonym: "1,3,4-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "Pseudocumene" RELATED [KEGG COMPOUND:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:95-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C14533 "KEGG COMPOUND" xref: ChemIDplus:95-63-6 "CAS Registry Number" xref: NIST Chemistry WebBook:95-63-6 "CAS Registry Number" xref: ChEMBL:1260338 "ChEMBL COMPOUND" xref: Beilstein:1903005 "Beilstein Registry Number" is_a: CHEBI:38641 [Term] id: CHEBI:27338 name: xylene synonym: "xilenos" RELATED [ChEBI:] synonym: "Dimethylbenzol" RELATED [ChEBI:] synonym: "xylenes" RELATED [ChemIDplus:] synonym: "methyltoluene" RELATED [ChemIDplus:] synonym: "Xylole" RELATED [ChemIDplus:] synonym: "Xylol" RELATED [ChemIDplus:] synonym: "dimethylbenzene" RELATED [IUPAC:] synonym: "xileno" RELATED [ChEBI:] synonym: "xylene" EXACT [ChEBI:] synonym: "xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl toluene" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1330-20-7 "CAS Registry Number" xref: Wikipedia:Xylene "Wikipedia" is_a: CHEBI:38975 [Term] id: CHEBI:28488 name: m-xylene alt_id: CHEBI:10590 alt_id: CHEBI:25100 def: "A xylene that has formula C8H10." [] synonym: "m-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "m-dimethylbenzene" RELATED [UM-BBD:] synonym: "meta-xylene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dimethylbenzol" RELATED [ChEBI:] synonym: "m-Xylol" RELATED [UM-BBD:] synonym: "3-xylene" RELATED [ChemIDplus:] synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Xylene" EXACT [KEGG COMPOUND:] synonym: "1,3-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "1,3-Xylene" RELATED [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:108-38-3 "CAS Registry Number" xref: ChEMBL:135131 "ChEMBL COMPOUND" xref: Beilstein:605441 "Beilstein Registry Number" xref: Gmelin:101390 "Gmelin Registry Number" xref: KEGG COMPOUND:108-38-3 "CAS Registry Number" xref: KEGG COMPOUND:C07208 "KEGG COMPOUND" xref: UM-BBD:c0240 "UM-BBD compID" xref: ChemIDplus:108-38-3 "CAS Registry Number" is_a: CHEBI:27338 [Term] id: CHEBI:28063 name: o-xylene alt_id: CHEBI:44697 alt_id: CHEBI:25623 alt_id: CHEBI:10611 def: "A xylene that has formula C8H10." [] synonym: "1,2-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-xylene" RELATED [ChemIDplus:] synonym: "3,4-xylene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-Xylol" RELATED [ChemIDplus:] synonym: "ORTHO-XYLENE" RELATED [PDBeChem:] synonym: "o-Xylene" EXACT [KEGG COMPOUND:] synonym: "o-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "o-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1815558 "Beilstein Registry Number" xref: ChEMBL:167213 "ChEMBL COMPOUND" xref: Gmelin:67796 "Gmelin Registry Number" xref: ChemIDplus:95-47-6 "CAS Registry Number" xref: PDBeChem:OXE "PDBeChem" xref: UM-BBD:c0248 "UM-BBD compID" xref: NIST Chemistry WebBook:95-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C07212 "KEGG COMPOUND" xref: KEGG COMPOUND:95-47-6 "CAS Registry Number" is_a: CHEBI:27338 [Term] id: CHEBI:27417 name: p-xylene alt_id: CHEBI:25832 alt_id: CHEBI:45248 alt_id: CHEBI:10633 def: "A xylene that has formula C8H10." [] synonym: "p-Xylol" RELATED [NIST Chemistry WebBook:] synonym: "p-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "para-xylene" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "4-xylene" RELATED [ChemIDplus:] synonym: "PARA-XYLENE" RELATED [PDBeChem:] synonym: "p-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "p-Xylene" EXACT [KEGG COMPOUND:] synonym: "1,4-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1901563 "Beilstein Registry Number" xref: ChEMBL:142880 "ChEMBL COMPOUND" xref: Gmelin:2697 "Gmelin Registry Number" xref: ChemIDplus:106-42-3 "CAS Registry Number" xref: NIST Chemistry WebBook:106-42-3 "CAS Registry Number" xref: UM-BBD:c0083 "UM-BBD compID" xref: PDBeChem:PXY "PDBeChem" xref: KEGG COMPOUND:C06756 "KEGG COMPOUND" xref: KEGG COMPOUND:106-42-3 "CAS Registry Number" is_a: CHEBI:27338 [Term] id: CHEBI:17578 name: toluene alt_id: CHEBI:27022 alt_id: CHEBI:15248 alt_id: CHEBI:44023 alt_id: CHEBI:9624 def: "A methylbenzene consisting of a benzene core which bears a single methyl substituent." [] synonym: "toluene" EXACT IUPAC_NAME [IUPAC:] synonym: "Toluol" RELATED [NIST Chemistry WebBook:] synonym: "phenylmethane" RELATED [ChemIDplus:] synonym: "toluene" EXACT [ChEBI:] synonym: "Toluen" RELATED [NIST Chemistry WebBook:] synonym: "methylbenzene" RELATED [PDBeChem:] synonym: "TOLUENE" EXACT [PDBeChem:] synonym: "Toluene" EXACT [KEGG COMPOUND:] synonym: "C7H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14559343 "PubMed citation" xref: CiteXplore:16316648 "PubMed citation" xref: CiteXplore:12213539 "PubMed citation" xref: ChEMBL:116791 "ChEMBL COMPOUND" xref: CiteXplore:11991009 "PubMed citation" xref: CiteXplore:19429395 "PubMed citation" xref: CiteXplore:17145141 "PubMed citation" xref: CiteXplore:17175136 "PubMed citation" xref: CiteXplore:20837561 "PubMed citation" xref: CiteXplore:11182169 "PubMed citation" xref: CiteXplore:19928203 "PubMed citation" xref: Wikipedia:Toluene "Wikipedia" xref: Gmelin:2456 "Gmelin Registry Number" xref: CiteXplore:11846266 "PubMed citation" xref: CiteXplore:15019953 "PubMed citation" xref: CiteXplore:14512097 "PubMed citation" xref: CiteXplore:17725881 "PubMed citation" xref: CiteXplore:12062755 "PubMed citation" xref: CiteXplore:12237258 "PubMed citation" xref: CiteXplore:21802510 "PubMed citation" xref: Beilstein:635760 "Beilstein Registry Number" xref: CiteXplore:15015825 "PubMed citation" xref: CiteXplore:14605898 "PubMed citation" xref: CiteXplore:19261054 "PubMed citation" xref: CiteXplore:19384711 "PubMed citation" xref: CiteXplore:12784113 "PubMed citation" xref: CiteXplore:16348226 "PubMed citation" xref: CiteXplore:15542760 "PubMed citation" xref: ChemIDplus:108-88-3 "CAS Registry Number" xref: CiteXplore:18832024 "PubMed citation" xref: CiteXplore:18397809 "PubMed citation" xref: CiteXplore:11314682 "PubMed citation" xref: CiteXplore:15193425 "PubMed citation" xref: CiteXplore:15796064 "PubMed citation" xref: CiteXplore:16601996 "PubMed citation" xref: CiteXplore:21731073 "PubMed citation" xref: CiteXplore:21430649 "PubMed citation" xref: CiteXplore:15567510 "PubMed citation" xref: CiteXplore:19635754 "PubMed citation" xref: CiteXplore:17497535 "PubMed citation" xref: CiteXplore:12876426 "PubMed citation" xref: CiteXplore:15695158 "PubMed citation" xref: NIST Chemistry WebBook:108-88-3 "CAS Registry Number" xref: Reaxys:635760 "Reaxys Registry Number" xref: CiteXplore:15119846 "PubMed citation" xref: CiteXplore:19969016 "PubMed citation" xref: CiteXplore:19825861 "PubMed citation" xref: CiteXplore:19765629 "PubMed citation" xref: CiteXplore:20347282 "PubMed citation" xref: CiteXplore:21655021 "PubMed citation" xref: CiteXplore:21840036 "PubMed citation" xref: UM-BBD:c0114 "UM-BBD compID" xref: PDBeChem:MBN "PDBeChem" xref: KEGG COMPOUND:C01455 "KEGG COMPOUND" xref: KEGG COMPOUND:108-88-3 "CAS Registry Number" is_a: CHEBI:38975 relationship: has_role CHEBI:48355 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:50911 relationship: has_role CHEBI:62803 is_a: CHEBI:27024 [Term] id: CHEBI:22744 name: benzyl group synonym: "phenylmethyl" RELATED [IUPAC:] synonym: "phenylalanine side-chain" RELATED [ChEBI:] synonym: "benzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Bn" RELATED [ChEBI:] synonym: "C6H5-CH2-" RELATED [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33452 relationship: is_substituent_group_from CHEBI:17578 is_a: CHEBI:50325 [Term] id: CHEBI:38977 name: tetramethylbenzene synonym: "tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] is_a: CHEBI:38975 [Term] id: CHEBI:38978 name: durene alt_id: CHEBI:33180 alt_id: CHEBI:34038 def: "A tetramethylbenzene that has formula C10H14." [] synonym: "2,5-dimethyl-p-xylene" RELATED [ChemIDplus:] synonym: "1,2,4,5-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Durol" RELATED [NIST Chemistry WebBook:] synonym: "Durene" EXACT [KEGG COMPOUND:] synonym: "1,2,4,5-Tetramethylbenzene" RELATED [KEGG COMPOUND:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)c(C)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQNZJJAZBFDUTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1260190 "ChEMBL COMPOUND" xref: Beilstein:1903393 "Beilstein Registry Number" xref: NIST Chemistry WebBook:95-93-2 "CAS Registry Number" xref: ChemIDplus:95-93-2 "CAS Registry Number" xref: Gmelin:101593 "Gmelin Registry Number" xref: KEGG COMPOUND:C14534 "KEGG COMPOUND" xref: KEGG COMPOUND:95-93-2 "CAS Registry Number" is_a: CHEBI:38977 [Term] id: CHEBI:38997 name: prehnitene def: "A tetramethylbenzene that has formula C10H14." [] synonym: "Prehnitol" RELATED [NIST Chemistry WebBook:] synonym: "prehnitene" EXACT [ChemIDplus:] synonym: "1,2,3,4-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOHMMEJUHBCKEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101866 "Gmelin Registry Number" xref: ChEMBL:1260336 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:488-23-3 "CAS Registry Number" xref: ChemIDplus:488-23-3 "CAS Registry Number" xref: Beilstein:1904390 "Beilstein Registry Number" is_a: CHEBI:38977 [Term] id: CHEBI:38998 name: pentamethylbenzene def: "A methylbenzene that has formula C11H16." [] synonym: "pentamethylbenzene" EXACT [ChemIDplus:] synonym: "Pentamethylbenzol" RELATED [ChEBI:] synonym: "1,2,3,4,5-pentamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1905349 "Beilstein Registry Number" xref: NIST Chemistry WebBook:700-12-9 "CAS Registry Number" xref: Gmelin:101789 "Gmelin Registry Number" xref: ChemIDplus:700-12-9 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:39001 name: hexamethylbenzene def: "A methylbenzene that has formula C12H18." [] synonym: "1,2,3,4,5,6-hexamethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "Hexamethylbenzol" RELATED [ChEBI:] synonym: "hexamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "mellitene" RELATED [ChemIDplus:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YUWFEBAXEOLKSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-85-4 "CAS Registry Number" xref: Gmelin:3546 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87-85-4 "CAS Registry Number" xref: ChEMBL:116790 "ChEMBL COMPOUND" xref: Beilstein:1905834 "Beilstein Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:43261 name: isobutylbenzene alt_id: CHEBI:43255 alt_id: CHEBI:33181 def: "An alkylbenzene that has formula C10H14." [] synonym: "ISOBUTYLBENZENE" EXACT [PDBeChem:] synonym: "2-methyl-1-phenylpropane" RELATED [NIST Chemistry WebBook:] synonym: "isobutylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-methylpropyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-2-methylpropane" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:422229 "ChEMBL COMPOUND" xref: PDBeChem:I4B "PDBeChem" xref: ChemIDplus:538-93-2 "CAS Registry Number" xref: NIST Chemistry WebBook:538-93-2 "CAS Registry Number" xref: Beilstein:1852218 "Beilstein Registry Number" xref: Gmelin:261101 "Gmelin Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:28768 name: p-cymene alt_id: CHEBI:25825 alt_id: CHEBI:10624 def: "A toluene that has formula C10H14." [] synonym: "4-methyl-1-(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cymene" RELATED [ChemIDplus:] synonym: "p-isopropyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "p-methylisopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "p-cymol" RELATED [NIST Chemistry WebBook:] synonym: "p-methylcumene" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methylbenzene" RELATED [IUPAC:] synonym: "p-cimene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-isopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-Cymene" EXACT [KEGG COMPOUND:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-87-6 "CAS Registry Number" xref: NIST Chemistry WebBook:99-87-6 "CAS Registry Number" xref: ChEMBL:546335 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102090014 "LIPID MAPS instance" xref: Beilstein:1903377 "Beilstein Registry Number" xref: Gmelin:305912 "Gmelin Registry Number" xref: ChEBI:c0375 "UM-BBD compID" xref: KEGG COMPOUND:99-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C06575 "KEGG COMPOUND" is_a: CHEBI:38976 is_a: CHEBI:27024 [Term] id: CHEBI:44194 name: butylbenzene alt_id: CHEBI:44193 alt_id: CHEBI:33182 def: "An alkylbenzene that has formula C10H14." [] synonym: "N-BUTYLBENZENE" RELATED [PDBeChem:] synonym: "n-butylbenzene" RELATED [ChemIDplus:] synonym: "1-phenylbutane" RELATED [NIST Chemistry WebBook:] synonym: "butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:422228 "ChEMBL COMPOUND" xref: PDBeChem:N4B "PDBeChem" xref: NIST Chemistry WebBook:104-51-8 "CAS Registry Number" xref: ChemIDplus:1903395 "Beilstein Registry Number" xref: Gmelin:261411 "Gmelin Registry Number" xref: ChemIDplus:104-51-8 "CAS Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:35097 name: sec-butylbenzene def: "An alkylbenzene that has formula C10H14." [] synonym: "sec-butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "sec-Butylbenzene" EXACT [KEGG COMPOUND:] synonym: "secondary butylbenzene" RELATED [ChemIDplus:] synonym: "(1-Methylpropyl)benzene" RELATED [KEGG COMPOUND:] synonym: "s-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-Phenylbutane" RELATED [KEGG COMPOUND:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:135-98-8 "CAS Registry Number" xref: ChEMBL:135370 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14142 "KEGG COMPOUND" xref: ChemIDplus:135-98-8 "CAS Registry Number" xref: ChemIDplus:1903902 "Beilstein Registry Number" xref: Gmelin:261109 "Gmelin Registry Number" xref: NIST Chemistry WebBook:135-98-8 "CAS Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:39013 name: (R)-sec-butylbenzene def: "A sec-butylbenzene that has formula C10H14." [] synonym: "[(1R)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4655610 "Beilstein Registry Number" xref: Beilstein:2410137 "Beilstein Registry Number" is_a: CHEBI:35097 relationship: is_enantiomer_of CHEBI:39014 [Term] id: CHEBI:39014 name: (S)-sec-butylbenzene def: "A sec-butylbenzene that has formula C10H14." [] synonym: "[(1S)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(1-methylpropyl)-benzene" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2410138 "Beilstein Registry Number" xref: Beilstein:4655611 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5787-28-0 "CAS Registry Number" xref: ChemIDplus:5787-28-0 "CAS Registry Number" is_a: CHEBI:35097 relationship: is_enantiomer_of CHEBI:39013 [Term] id: CHEBI:34276 name: 1-ethyl-2-methylbenzene def: "An alkylbenzene that has formula C9H12." [] synonym: "2-Ethyltoluene" RELATED [KEGG COMPOUND:] synonym: "1-Ethyl-2-methylbenzene" EXACT [KEGG COMPOUND:] synonym: "1-Methyl-2-ethylbenzene" RELATED [ChemIDplus:] synonym: "1,2-methylethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-Methylethylbenzene" RELATED [KEGG COMPOUND:] synonym: "o-Ethyltoluene" RELATED [ChemIDplus:] synonym: "ortho-Ethyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "1-ethyl-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14572 "KEGG COMPOUND" xref: Beilstein:1851237 "Beilstein Registry Number" xref: KEGG COMPOUND:611-14-3 "CAS Registry Number" xref: ChemIDplus:611-14-3 "CAS Registry Number" xref: NIST Chemistry WebBook:611-14-3 "CAS Registry Number" xref: ChEMBL:422414 "ChEMBL COMPOUND" is_a: CHEBI:38976 [Term] id: CHEBI:34333 name: 3-Ethyltoluene is_a: CHEBI:38976 [Term] id: CHEBI:34656 name: cumene def: "An alkylbenzene that has formula C9H12." [] synonym: "(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cumene" EXACT [KEGG COMPOUND:] synonym: "Isopropylbenzene" RELATED [KEGG COMPOUND:] synonym: "(1-Methylethyl)benzene" RELATED [ChemIDplus:] synonym: "2-Phenylpropane" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14396 "KEGG COMPOUND" xref: KEGG COMPOUND:98-82-8 "CAS Registry Number" xref: ChemIDplus:98-82-8 "CAS Registry Number" xref: ChEMBL:922833 "ChEMBL COMPOUND" xref: Beilstein:1236613 "Beilstein Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:16101 name: ethylbenzene alt_id: CHEBI:45136 alt_id: CHEBI:4898 alt_id: CHEBI:14229 alt_id: CHEBI:23999 def: "An alkylbenzene that has formula C8H10." [] synonym: "alpha-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aethylbenzol" RELATED [ChEBI:] synonym: "PHENYLETHANE" RELATED [PDBeChem:] synonym: "Ethylenzene" RELATED [KEGG COMPOUND:] synonym: "Ethylbenzene" EXACT [KEGG COMPOUND:] synonym: "Ethylbenzol" RELATED [KEGG COMPOUND:] synonym: "Phenylethane" RELATED [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1901871 "Beilstein Registry Number" xref: ChEMBL:422259 "ChEMBL COMPOUND" xref: Gmelin:2990 "Gmelin Registry Number" xref: PDBeChem:PYL "PDBeChem" xref: KEGG COMPOUND:C07111 "KEGG COMPOUND" xref: KEGG COMPOUND:100-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:100-41-4 "CAS Registry Number" xref: UM-BBD:c0116 "UM-BBD compID" is_a: CHEBI:38976 [Term] id: CHEBI:42630 name: propylbenzene def: "An alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group." [] synonym: "1-Propylbenzene" RELATED [ChemIDplus:] synonym: "n-Propylbenzene" RELATED [ChemIDplus:] synonym: "1-Phenylpropane" RELATED [ChemIDplus:] synonym: "Phenylpropane" RELATED [ChemIDplus:] synonym: "Isocumene" RELATED [NIST Chemistry WebBook:] synonym: "propylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12" RELATED FORMULA [ChEBI:] synonym: "CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODLMAHJVESYWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:135273 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:103-65-1 "CAS Registry Number" xref: Reaxys:1903006 "Reaxys Registry Number" xref: ChemIDplus:103-65-1 "CAS Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:63552 name: 1-phenyl-1,2-propanedione def: "An alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2." [] synonym: "1-phenylpropane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylacetyl" RELATED [ChemIDplus:] synonym: "Pyruvophenone" RELATED [KEGG COMPOUND:] synonym: "Methylphenylglyoxal" RELATED [NIST Chemistry WebBook:] synonym: "Methyl phenyl diketone" RELATED [ChemIDplus:] synonym: "Acetyl benzoyl" RELATED [ChemIDplus:] synonym: "Acetylbenzoyl" RELATED [ChemIDplus:] synonym: "Benzoyl methyl ketone" RELATED [ChemIDplus:] synonym: "Phenyl methyl diketone" RELATED [ChemIDplus:] synonym: "3-Phenyl-2,3-propanedione" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-1,2-dioxopropane" RELATED [ChEBI:] synonym: "1-phenyl-1,2-propanedione" EXACT [UniProt:] synonym: "Phenylmethyldiketone" RELATED [NIST Chemistry WebBook:] synonym: "Methyl phenyl glyoxal" RELATED [ChemIDplus:] synonym: "C9H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11796169 "PubMed citation" xref: ChEMBL:420762 "ChEMBL COMPOUND" xref: Reaxys:878450 "Reaxys Registry Number" xref: KEGG COMPOUND:579-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C17268 "KEGG COMPOUND" xref: NIST Chemistry WebBook:579-07-7 "CAS Registry Number" xref: ChemIDplus:579-07-7 "CAS Registry Number" is_a: CHEBI:51869 relationship: has_parent_hydride CHEBI:42630 [Term] id: CHEBI:27986 name: nitrosobenzene alt_id: CHEBI:7597 alt_id: CHEBI:25564 alt_id: CHEBI:44191 def: "The nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene." [] synonym: "NOB" RELATED [ChEBI:] synonym: "nitrosobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrosobenzene" EXACT [KEGG COMPOUND:] synonym: "NITROSOBENZENE" EXACT [PDBeChem:] synonym: "C6H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:586-96-9 "CAS Registry Number" xref: ChemIDplus:586-96-9 "CAS Registry Number" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:11304127 "PubMed citation" xref: ChEMBL:261449 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06876 "KEGG COMPOUND" xref: KEGG COMPOUND:586-96-9 "CAS Registry Number" xref: UM-BBD:c0314 "UM-BBD compID" xref: PDBeChem:NBE "PDBeChem" relationship: has_functional_parent CHEBI:16716 is_a: CHEBI:22712 [Term] id: CHEBI:33849 name: [14]annulene def: "An aromatic annulene that has formula C14H14." [] synonym: "cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[14]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2552379 "Beilstein Registry Number" is_a: CHEBI:33842 [Term] id: CHEBI:37523 name: (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene def: "A [14]annulene that has formula C14H14." [] synonym: "(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-ILUIUFOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1852856 "Beilstein Registry Number" xref: Beilstein:2498287 "Beilstein Registry Number" is_a: CHEBI:33849 [Term] id: CHEBI:37524 name: (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene def: "A [14]annulene that has formula C14H14." [] synonym: "(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-VXFXUNMDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33849 [Term] id: CHEBI:33852 name: [18]annulene def: "An aromatic annulene that has formula C18H18." [] synonym: "cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[18]-annulene" RELATED [NIST Chemistry WebBook:] synonym: "[18]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2040-73-5 "CAS Registry Number" xref: Beilstein:1906386 "Beilstein Registry Number" is_a: CHEBI:33842 [Term] id: CHEBI:37520 name: (1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene def: "A [18]annulene that has formula C18H18." [] synonym: "(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-DWSNDWDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2041076 "Beilstein Registry Number" is_a: CHEBI:33852 [Term] id: CHEBI:37521 name: (1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene def: "A [18]annulene that has formula C18H18." [] synonym: "(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-IYKOGQIXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2041075 "Beilstein Registry Number" is_a: CHEBI:33852 [Term] id: CHEBI:33848 name: polycyclic arene def: "A polycyclic aromatic hydrocarbon." [] synonym: "PAHs" RELATED [ChEBI:] synonym: "polycyclic aromatic hydrocarbons" RELATED [ChEBI:] synonym: "PAH" RELATED [ChEBI:] synonym: "polycyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33658 is_a: CHEBI:33666 [Term] id: CHEBI:35296 name: ortho-fused polycyclic arene synonym: "ortho-fused polycyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33848 is_a: CHEBI:35427 [Term] id: CHEBI:35297 name: acene def: "A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement." [] synonym: "Acen" RELATED [ChEBI:] synonym: "Azen" RELATED [ChEBI:] synonym: "acene" EXACT [IUPAC:] synonym: "acenes" EXACT IUPAC_NAME [IUPAC:] synonym: "polyacenes" RELATED [ChEBI:] synonym: "acene" EXACT [IUPAC:] synonym: "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:304484 "ChEMBL COMPOUND" is_a: CHEBI:35296 is_a: CHEBI:51269 [Term] id: CHEBI:35298 name: anthracene alt_id: CHEBI:34538 alt_id: CHEBI:40737 alt_id: CHEBI:29862 def: "Polycyclic aromatic hydrocarbon comprising three fused benzene rings." [] synonym: "Anthracene" EXACT [KEGG COMPOUND:] synonym: "ANTHRACENE" EXACT [PDBeChem:] synonym: "Anthrazen" RELATED [ChEBI:] synonym: "anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7561049 "PubMed citation" xref: KEGG COMPOUND:120-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C14315 "KEGG COMPOUND" xref: PDBeChem:AN3 "PDBeChem" xref: Beilstein:1905429 "Beilstein Registry Number" xref: ChemIDplus:120-12-7 "CAS Registry Number" xref: NIST Chemistry WebBook:120-12-7 "CAS Registry Number" xref: Gmelin:67837 "Gmelin Registry Number" is_a: CHEBI:37089 is_a: CHEBI:46955 is_a: CHEBI:35297 [Term] id: CHEBI:48287 name: anthracen-1-yl group synonym: "anthracen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "1-anthryl" RELATED [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35298 is_a: CHEBI:24433 [Term] id: CHEBI:48371 name: anthracen-2-yl group synonym: "anthracen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-anthryl" RELATED [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35298 is_a: CHEBI:24433 [Term] id: CHEBI:34250 name: anthraflavin def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-3 and C-7; and of oxo- substituents at C-9 and C-10." [] synonym: "2,6-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "Az-F" RELATED [ChEBI:] synonym: "anthraflavic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "anthraflavin" EXACT [ChemIDplus:] synonym: "2,6-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "2,6-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=APAJFZPFBHMFQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:29519 "Gmelin Registry Number" xref: NIST Chemistry WebBook:84-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C14267 "KEGG COMPOUND" xref: KEGG COMPOUND:84-60-6 "CAS Registry Number" xref: ChemIDplus:2054127 "Beilstein Registry Number" xref: ChemIDplus:84-60-6 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: ChEMBL:183098 "ChEMBL COMPOUND" is_a: CHEBI:37484 is_a: CHEBI:46955 relationship: has_parent_hydride CHEBI:35298 [Term] id: CHEBI:37501 name: anthrarufin def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-1and C-5; and of oxo- substituents at C-9 and C-10." [] synonym: "anthrarufin" EXACT [ChemIDplus:] synonym: "1,5-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "Az-U" RELATED [ChEBI:] synonym: "1,5-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,5-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPICKYUTICNNNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:183061 "ChEMBL COMPOUND" xref: Gmelin:144152 "Gmelin Registry Number" xref: NIST Chemistry WebBook:117-12-4 "CAS Registry Number" xref: ChemIDplus:117-12-4 "CAS Registry Number" xref: ChemIDplus:1881718 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:37484 is_a: CHEBI:46955 relationship: has_parent_hydride CHEBI:35298 [Term] id: CHEBI:32600 name: tetracene def: "An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement." [] synonym: "naphthacene" RELATED [IUPAC:] synonym: "tetracene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-benzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benz[b]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4ccccc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFLREYGFSNHWGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:92-24-0 "CAS Registry Number" xref: NIST Chemistry WebBook:92-24-0 "CAS Registry Number" xref: Gmelin:306993 "Gmelin Registry Number" xref: Wikipedia:Tetracene "Wikipedia" xref: Beilstein:1909299 "Beilstein Registry Number" xref: ChEMBL:1260330 "ChEMBL COMPOUND" xref: Reaxys:1909299 "Reaxys Registry Number" is_a: CHEBI:35297 is_a: CHEBI:51270 [Term] id: CHEBI:28748 name: doxorubicin alt_id: CHEBI:22270 alt_id: CHEBI:2496 alt_id: CHEBI:42031 def: "An anthracycline antibiotic that has formula C27H29NO11." [] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "14-hydroxydaunomycin" RELATED [ChemIDplus:] synonym: "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione" RELATED [ChemIDplus:] synonym: "14-hydroxydaunorubicine" RELATED [ChemIDplus:] synonym: "doxorubicinum" RELATED INN [ChemIDplus:] synonym: "doxorubicine" RELATED INN [ChemIDplus:] synonym: "doxorubicin" RELATED INN [ChemIDplus:] synonym: "Adriamycin" RELATED [KEGG COMPOUND:] synonym: "Doxorubicin" EXACT [KEGG COMPOUND:] synonym: "DOXORUBICIN" EXACT [PDBeChem:] synonym: "C27H29NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23214-92-8 "CAS Registry Number" xref: ChEMBL:178759 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK13050001 "LIPID MAPS instance" xref: KEGG COMPOUND:C01661 "KEGG COMPOUND" xref: KEGG COMPOUND:23214-92-8 "CAS Registry Number" xref: PDBeChem:DM2 "PDBeChem" relationship: has_parent_hydride CHEBI:32600 is_a: CHEBI:35315 is_a: CHEBI:36141 is_a: CHEBI:48120 is_a: CHEBI:49322 is_a: CHEBI:47779 relationship: is_conjugate_base_of CHEBI:64816 [Term] id: CHEBI:42053 name: nemorubicin def: "An anthracycline antibiotic that has formula C32H37NO13." [] synonym: "3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin" RELATED [ChEBI:] synonym: "3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:] synonym: "Methoxymorpholino-doxorubicin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside" RELATED [ChemIDplus:] synonym: "Methoxymorpholinyl doxorubicin" RELATED [ChEBI:] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H37NO13" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTMCWCONSULRHO-UHQPFXKFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108852-90-0 "CAS Registry Number" xref: PDBeChem:DMM "PDBeChem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 is_a: CHEBI:49322 [Term] id: CHEBI:41919 name: 1-O-demethyl-6-deoxydoxorubicin def: "A morpholine that has formula C26H27NO10." [] synonym: "(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-DEMETHYL-6-DEOXYDOXORUBICIN" EXACT [PDBeChem:] synonym: "C26H27NO10" RELATED FORMULA [PDBeChem:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROILTUODAPUWLG-NRFWZUBKSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM4 "PDBeChem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 [Term] id: CHEBI:47897 name: 4'-deoxy-4'-iododoxorubicin def: "An organoiodine compound that has formula C27H28INO10." [] synonym: "4'-Iodo-4'-deoxydoxorubicin" RELATED [ChemIDplus:] synonym: "(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Iododoxorubicin" RELATED [ChemIDplus:] synonym: "C27H28INO10" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9032204 "Beilstein Registry Number" xref: ChemIDplus:83997-75-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:37142 relationship: is_conjugate_acid_of CHEBI:42037 [Term] id: CHEBI:42037 name: 4'-deoxy-4'-iododoxorubicinium def: "An organoiodine compound that has formula C27H29INO10." [] synonym: "4'-DEOXY-4'-IODODOXORUBICIN" RELATED [PDBeChem:] synonym: "(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H29INO10" RELATED FORMULA [PDBeChem:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM7 "PDBeChem" is_a: CHEBI:37142 relationship: is_conjugate_base_of CHEBI:47897 relationship: has_functional_parent CHEBI:28748 [Term] id: CHEBI:47898 name: 4'-epidoxorubicin def: "An anthracycline that is the 4'-epi-isomer of doxorubicin." [] synonym: "pidorubicinum" RELATED [ChemIDplus:] synonym: "epirubicina" RELATED [ChemIDplus:] synonym: "epirubicinum" RELATED [ChemIDplus:] synonym: "pidorubicine" RELATED [ChemIDplus:] synonym: "Epiadriamycin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "epirubicin" RELATED INN [ChemIDplus:] synonym: "4'-Epiadriamycin" RELATED [ChemIDplus:] synonym: "pidorubicina" RELATED [ChemIDplus:] synonym: "epirubicine" RELATED [ChemIDplus:] synonym: "C27H29NO11" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1445812 "Beilstein Registry Number" xref: Reaxys:1445812 "Reaxys Registry Number" xref: CiteXplore:17604344 "PubMed citation" xref: CiteXplore:15821120 "PubMed citation" xref: CiteXplore:18838875 "PubMed citation" xref: Patent:DE2510866 "Patent" xref: DrugBank:DB00445 "DrugBank" xref: ChemIDplus:56420-45-2 "CAS Registry Number" xref: KEGG COMPOUND:C11230 "KEGG COMPOUND" xref: KEGG DRUG:D07901 "KEGG DRUG" xref: CiteXplore:11432615 "PubMed citation" xref: CiteXplore:16005104 "PubMed citation" xref: Patent:US4058519 "Patent" relationship: has_functional_parent CHEBI:28748 relationship: is_conjugate_acid_of CHEBI:41983 is_a: CHEBI:36141 is_a: CHEBI:48120 is_a: CHEBI:35315 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:35610 is_a: CHEBI:49322 is_a: CHEBI:47779 [Term] id: CHEBI:41977 name: daunorubicin alt_id: CHEBI:41970 alt_id: CHEBI:4330 alt_id: CHEBI:23560 def: "An anthracycline that has formula C27H29NO10." [] synonym: "daunorubicin" RELATED INN [ChemIDplus:] synonym: "daunorubicinum" RELATED INN [ChemIDplus:] synonym: "DAUNOMYCIN" RELATED [PDBeChem:] synonym: "(+)-daunomycin" RELATED [ChemIDplus:] synonym: "(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione" RELATED [ChemIDplus:] synonym: "acetyladriamycin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "leukaemomycin C" RELATED [ChemIDplus:] synonym: "Daunorubicin" EXACT [KEGG COMPOUND:] synonym: "Daunomycin" RELATED [KEGG COMPOUND:] synonym: "C27H29NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Daunorubicin "Wikipedia" xref: LIPID MAPS:LMPK13050002 "LIPID MAPS instance" xref: ChemIDplus:20830-81-3 "CAS Registry Number" xref: ChemIDplus:1445583 "Beilstein Registry Number" xref: ChEMBL:436913 "ChEMBL COMPOUND" xref: PDBeChem:DM1 "PDBeChem" xref: KEGG COMPOUND:20830-81-3 "CAS Registry Number" xref: KEGG COMPOUND:C01907 "KEGG COMPOUND" is_a: CHEBI:48120 relationship: is_conjugate_base_of CHEBI:64677 relationship: has_parent_hydride CHEBI:32600 is_a: CHEBI:22507 [Term] id: CHEBI:42068 name: idarubicin alt_id: CHEBI:42066 alt_id: CHEBI:35758 def: "An anthracycline antibiotic that has formula C26H27NO9." [] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "4-Demethoxydaunorubicin" RELATED [ChemIDplus:] synonym: "5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-" RELATED [ChemIDplus:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Demethoxydaunomycin" RELATED [ChemIDplus:] synonym: "C26H27NO9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDXDZDZNSLXDNA-TZNDIEGXSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Idarubicin "Wikipedia" xref: ChEMBL:258277 "ChEMBL COMPOUND" xref: ChemIDplus:58957-92-9 "CAS Registry Number" xref: Beilstein:3641270 "Beilstein Registry Number" is_a: CHEBI:49322 is_a: CHEBI:35315 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:48147 name: tetracenecarboxylate ester synonym: "tetracenecarboxylate esters" RELATED [ChEBI:] synonym: "tetracenecarboxylate ester" EXACT [ChEBI:] is_a: CHEBI:33308 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:32206 name: tetracenomycin F1 methyl ester def: "A tetracenecarboxylate ester that has formula C21H16O7." [] synonym: "Tetracenomycin F1 methylester" RELATED [KEGG COMPOUND:] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHUWFKLKKCQTOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12373 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32205 is_a: CHEBI:48147 [Term] id: CHEBI:32203 name: tetracenomycin D3 methyl ester def: "A tetracenecarboxylate ester that has formula C21H14O8." [] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin D3 methylester" RELATED [KEGG COMPOUND:] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQYUIUSZANHVJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12375 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32202 is_a: CHEBI:48147 [Term] id: CHEBI:33148 name: pentacene def: "An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement." [] synonym: "2,3:6,7-dibenzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]naphthacene" RELATED [NIST Chemistry WebBook:] synonym: "pentacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLIUAWYAILUBJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:135-48-8 "CAS Registry Number" xref: NIST Chemistry WebBook:135-48-8 "CAS Registry Number" xref: Gmelin:733903 "Gmelin Registry Number" xref: Reaxys:1912418 "Reaxys Registry Number" xref: CiteXplore:20699485 "PubMed citation" xref: Wikipedia:Pentacene "Wikipedia" xref: Beilstein:1912418 "Beilstein Registry Number" is_a: CHEBI:35297 is_a: CHEBI:51271 [Term] id: CHEBI:33152 name: hexacene def: "An acene that consists of six ortho-fused benzene rings in a rectilinear arrangement." [] synonym: "hexacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSQIGGCOCHABAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hexacene "Wikipedia" xref: NIST Chemistry WebBook:258-31-1 "CAS Registry Number" xref: Beilstein:2217581 "Beilstein Registry Number" xref: ChemIDplus:258-31-1 "CAS Registry Number" xref: Reaxys:2217581 "Reaxys Registry Number" is_a: CHEBI:35297 is_a: CHEBI:51272 [Term] id: CHEBI:33156 name: heptacene def: "An acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement." [] synonym: "heptacene" EXACT [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDEZIUOWTXJEJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2295681 "Reaxys Registry Number" xref: Beilstein:2295681 "Beilstein Registry Number" xref: Wikipedia:Heptacene "Wikipedia" is_a: CHEBI:35297 is_a: CHEBI:51273 [Term] id: CHEBI:33165 name: octacene def: "A member of the octacenes that has formula C34H20." [] synonym: "octacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PFTXKXWAXWAZBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35297 is_a: CHEBI:51274 [Term] id: CHEBI:33170 name: nonacene def: "An acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement." [] synonym: "nonacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIFXPOUSHBMMEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20448237 "Reaxys Registry Number" is_a: CHEBI:35297 is_a: CHEBI:51275 [Term] id: CHEBI:35302 name: helicene def: "ortho-Fused polycyclic arenes in which all rings (minimum five) are angularly arranged so as to give helically shaped molecules." [] synonym: "helicenes" EXACT IUPAC_NAME [IUPAC:] synonym: "helicenes" RELATED [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:33150 name: hexahelicene def: "A helicene that has formula C26H16." [] synonym: "hexahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthro[3,4-c]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "[6]helicene" RELATED [NIST Chemistry WebBook:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOYPNWSDSPYOSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:187-83-7 "CAS Registry Number" xref: NIST Chemistry WebBook:187-83-7 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33153 name: heptahelicene def: "A helicene that has formula C30H18." [] synonym: "dinaphtho[2,1-c:1',2'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "heptahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADYHNRFHQXTOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16914-68-4 "CAS Registry Number" xref: Beilstein:1889441 "Beilstein Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33158 name: octahelicene def: "A helicene that has formula C34H20." [] synonym: "naphtho[2,1-c]phenanthro[4,3-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJOJDDYVYWHRJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1893211 "Beilstein Registry Number" xref: NIST Chemistry WebBook:20495-12-9 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33168 name: nonahelicene def: "A helicene that has formula C38H22." [] synonym: "diphenanthro[3,4-c:4'3'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "[9]helicene" RELATED [NIST Chemistry WebBook:] synonym: "nonahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKCSSGNXXHZCJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:20495-14-1 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:35426 name: ortho-fused bicyclic arene synonym: "ortho-fused bicyclic arenes" RELATED [ChEBI:] synonym: "ortho-fused bicyclic arene" EXACT [ChEBI:] is_a: CHEBI:35296 is_a: CHEBI:35428 [Term] id: CHEBI:16482 name: naphthalene alt_id: CHEBI:25469 alt_id: CHEBI:14638 alt_id: CHEBI:7472 alt_id: CHEBI:44619 def: "An aromatic hydrocarbon comprising two fused benzene rings." [] synonym: "Naphthalen" RELATED [ChEBI:] synonym: "Naphthalin" RELATED [NIST Chemistry WebBook:] synonym: "naftalina" RELATED [ChEBI:] synonym: "naphtalene" RELATED [ChEBI:] synonym: "naftaleno" RELATED [ChEBI:] synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphtaline" RELATED [ChEBI:] synonym: "Naphthalene" EXACT [KEGG COMPOUND:] synonym: "NAPHTHALENE" EXACT [PDBeChem:] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:91-20-3 "CAS Registry Number" xref: ChemIDplus:91-20-3 "CAS Registry Number" xref: Beilstein:1421310 "Beilstein Registry Number" xref: ChEMBL:116789 "ChEMBL COMPOUND" xref: Gmelin:3347 "Gmelin Registry Number" xref: UM-BBD:c0333 "UM-BBD compID" xref: KEGG COMPOUND:C00829 "KEGG COMPOUND" xref: KEGG COMPOUND:91-20-3 "CAS Registry Number" xref: PDBeChem:NPY "PDBeChem" is_a: CHEBI:35426 is_a: CHEBI:25477 [Term] id: CHEBI:27418 name: 1,4-naphthoquinone alt_id: CHEBI:542 alt_id: CHEBI:18938 def: "A naphthoquinone that has formula C10H6O2." [] synonym: "1,4-dihydro-1,4-diketonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "p-naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "1,4-Naphthalenedione" RELATED [KEGG COMPOUND:] synonym: "C10H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=CC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRASJONUBLZVQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:130-15-4 "CAS Registry Number" xref: ChEMBL:183866 "ChEMBL COMPOUND" xref: Beilstein:878524 "Beilstein Registry Number" xref: Gmelin:240850 "Gmelin Registry Number" xref: ChemIDplus:130-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C02617 "KEGG COMPOUND" xref: KEGG COMPOUND:130-15-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:25481 [Term] id: CHEBI:17136 name: 2,8-dihydroxy-1,4-naphthoquinone alt_id: CHEBI:1402 alt_id: CHEBI:19907 alt_id: CHEBI:11708 def: "The 2,8-dihydroxy derivative of 1,4-naphthoquinone." [] synonym: "2,8-dihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C10H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(=O)c2cccc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:561973 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04110 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27418 relationship: is_conjugate_acid_of CHEBI:58026 is_a: CHEBI:25481 [Term] id: CHEBI:64215 name: 2,3-dimethoxynaphthalene-1,4-dione def: "A naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis." [] synonym: "2,3-dimethoxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "DMNQ" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-1,4-naphthalenedione" RELATED [ChEBI:] synonym: "NSC 69355" RELATED [ChemIDplus:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGDFCCYTFPECB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4628062 "Patent" xref: CiteXplore:8393647 "PubMed citation" xref: Reaxys:2049895 "Reaxys Registry Number" xref: CiteXplore:20803752 "PubMed citation" xref: CiteXplore:19338340 "PubMed citation" xref: CiteXplore:8103030 "PubMed citation" xref: Patent:US5314914 "Patent" xref: ChemIDplus:6956-96-3 "CAS Registry Number" xref: ChEMBL:532377 "ChEMBL COMPOUND" is_a: CHEBI:25481 relationship: has_functional_parent CHEBI:27418 [Term] id: CHEBI:35008 name: tetralin def: "A member of the tetralins that has formula C10H12." [] synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene 1,2,3,4-tetrahydride" RELATED [ChemIDplus:] synonym: "tetralene" RELATED [NIST Chemistry WebBook:] synonym: "Tetralin" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrahydronaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWXQJXEFPUFDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119-64-2 "CAS Registry Number" xref: Beilstein:1446407 "Beilstein Registry Number" xref: KEGG COMPOUND:119-64-2 "CAS Registry Number" xref: ChEMBL:1099519 "ChEMBL COMPOUND" xref: Gmelin:3348 "Gmelin Registry Number" xref: KEGG COMPOUND:C14114 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-64-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:35428 is_a: CHEBI:36786 [Term] id: CHEBI:48650 name: 1,5-dimethyltetralin def: "A member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5," [] synonym: "1,5-dimethyl-1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-DMT" RELATED [Patent:] synonym: "1,2,3,4-tetrahydro-1,5-dimethylnaphthalene" RELATED [ChEBI:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "CC1CCCc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BMADLDGHUBLVMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21564-91-0 "CAS Registry Number" xref: Patent:EP1849758 "Patent" xref: Reaxys:3233494 "Reaxys Registry Number" xref: Beilstein:3233494 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:35428 is_a: CHEBI:36786 [Term] id: CHEBI:48853 name: dimethylnaphthalene is_a: CHEBI:25477 relationship: has_parent_hydride CHEBI:16482 [Term] id: CHEBI:48615 name: 2,3-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "Guajen" RELATED [ChemIDplus:] synonym: "2,3-DMN" RELATED [Patent:] synonym: "2,3-dimethylnaphthalene" EXACT [ChEBI:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2ccccc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWGUMAYGTYQSGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1260320 "ChEMBL COMPOUND" xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:581-40-8 "CAS Registry Number" xref: Beilstein:1852621 "Beilstein Registry Number" xref: ChemIDplus:581-40-8 "CAS Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:48614 name: 1,3-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,3-DMN" RELATED [Patent:] synonym: "1,3-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHJMFSMPSZREIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:575-41-7 "CAS Registry Number" xref: ChEMBL:422239 "ChEMBL COMPOUND" xref: Beilstein:2039378 "Beilstein Registry Number" xref: ChemIDplus:575-41-7 "CAS Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:48612 name: 1,7-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,7-DMN" RELATED [Patent:] synonym: "1,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2cccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPUWFVKLHHEKGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2039377 "Beilstein Registry Number" xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:575-37-1 "CAS Registry Number" xref: ChemIDplus:575-37-1 "CAS Registry Number" xref: ChEMBL:422238 "ChEMBL COMPOUND" is_a: CHEBI:48853 [Term] id: CHEBI:48610 name: 1,8-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,8-DMN" RELATED [Patent:] synonym: "1,8-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2cccc(C)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XAABPYINPXYOLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2039841 "Beilstein Registry Number" xref: Patent:EP1852409 "Patent" xref: ChemIDplus:569-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:569-41-5 "CAS Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:48609 name: 1,4-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,4-DMN" RELATED [Patent:] synonym: "1,4-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=APQSQLNWAIULLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:571-58-4 "CAS Registry Number" xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:571-58-4 "CAS Registry Number" xref: Beilstein:2039842 "Beilstein Registry Number" xref: ChEMBL:422421 "ChEMBL COMPOUND" is_a: CHEBI:48853 [Term] id: CHEBI:34052 name: 1,2-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,2-DMN" RELATED [Patent:] synonym: "1,2-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2ccccc2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLZIZAQLLYXTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:573-98-8 "CAS Registry Number" xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:573-98-8 "CAS Registry Number" xref: ChEMBL:422202 "ChEMBL COMPOUND" xref: ChemIDplus:573-98-8 "CAS Registry Number" xref: Beilstein:2039376 "Beilstein Registry Number" xref: KEGG COMPOUND:C14329 "KEGG COMPOUND" is_a: CHEBI:48853 [Term] id: CHEBI:48608 name: 1,5-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,5-DMN" RELATED [Patent:] synonym: "1,5-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDDBCEWUYXVGCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:571-61-9 "CAS Registry Number" xref: ChEMBL:423171 "ChEMBL COMPOUND" xref: ChemIDplus:571-61-9 "CAS Registry Number" xref: Beilstein:2039843 "Beilstein Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:34065 name: 1,6-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-DMN" RELATED [Patent:] synonym: "1,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2c(C)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMXCNPQDUJNHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1854429 "Beilstein Registry Number" xref: Patent:EP1852409 "Patent" xref: NIST Chemistry WebBook:575-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C14217 "KEGG COMPOUND" xref: KEGG COMPOUND:575-43-9 "CAS Registry Number" xref: ChemIDplus:575-43-9 "CAS Registry Number" xref: ChEMBL:423136 "ChEMBL COMPOUND" is_a: CHEBI:48853 [Term] id: CHEBI:34251 name: 2,6-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "2,6-DMN" RELATED [Patent:] synonym: "2,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc(C)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGYNBBAUIYTWBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852409 "Patent" xref: KEGG COMPOUND:C14330 "KEGG COMPOUND" xref: NIST Chemistry WebBook:581-42-0 "CAS Registry Number" xref: ChEMBL:422976 "ChEMBL COMPOUND" xref: KEGG COMPOUND:581-42-0 "CAS Registry Number" xref: Beilstein:1903544 "Beilstein Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:48632 name: 2,7-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "2,7-DMN" RELATED [Patent:] synonym: "2,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2ccc(C)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQYSMQNJLZKPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:582-16-1 "CAS Registry Number" xref: Patent:EP1852409 "Patent" xref: ChEMBL:422977 "ChEMBL COMPOUND" xref: ChemIDplus:582-16-1 "CAS Registry Number" xref: Beilstein:1852737 "Beilstein Registry Number" is_a: CHEBI:48853 [Term] id: CHEBI:50631 name: nitronaphthalene synonym: "nitronaphthalenes" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:51132 [Term] id: CHEBI:50632 name: mononitronaphthalene synonym: "C10H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50631 [Term] id: CHEBI:34104 name: 1-nitronaphthalene def: "A mononitronaphthalene that has formula C10H7NO2." [] synonym: "1-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-nitronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1-Nitronaphthalene" EXACT [KEGG COMPOUND:] synonym: "Nitrol" RELATED [ChemIDplus:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJKGJBPXVHTNJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14040 "KEGG COMPOUND" xref: ChemIDplus:86-57-7 "CAS Registry Number" xref: ChEMBL:376858 "ChEMBL COMPOUND" xref: KEGG COMPOUND:86-57-7 "CAS Registry Number" xref: Beilstein:1867714 "Beilstein Registry Number" xref: NIST Chemistry WebBook:86-57-7 "CAS Registry Number" is_a: CHEBI:50632 [Term] id: CHEBI:50637 name: 2-nitronaphthalene def: "A mononitronaphthalene that has formula C10H7NO2." [] synonym: "2-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-nitronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C10H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJYJZEAJZXVAMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:377270 "ChEMBL COMPOUND" xref: ChemIDplus:581-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:581-89-5 "CAS Registry Number" xref: Beilstein:2046354 "Beilstein Registry Number" is_a: CHEBI:50632 [Term] id: CHEBI:50636 name: dinitronaphthalene synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27478-34-8 "CAS Registry Number" is_a: CHEBI:50631 [Term] id: CHEBI:50638 name: 1,3-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULALSFRIGPMWRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:606-37-1 "CAS Registry Number" xref: NIST Chemistry WebBook:606-37-1 "CAS Registry Number" xref: Beilstein:1976375 "Beilstein Registry Number" xref: ChEMBL:377026 "ChEMBL COMPOUND" is_a: CHEBI:50636 [Term] id: CHEBI:50639 name: 1,4-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,4-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQBQDMFMXMUHAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6921-26-2 "CAS Registry Number" xref: ChemIDplus:6921-26-2 "CAS Registry Number" xref: Beilstein:2123019 "Beilstein Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50640 name: 1,5-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,5-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUTCJXFCHHDFJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:527184 "Beilstein Registry Number" xref: ChEMBL:377356 "ChEMBL COMPOUND" xref: ChemIDplus:605-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:605-71-0 "CAS Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50641 name: 1,7-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIDGMWHINKYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24824-25-7 "CAS Registry Number" xref: Beilstein:2121748 "Beilstein Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50642 name: 1,8-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,8-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVCSMMMOCOTIHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1881846 "Beilstein Registry Number" xref: ChEMBL:377278 "ChEMBL COMPOUND" xref: ChemIDplus:602-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:602-38-0 "CAS Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50644 name: 2,3-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "2,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBKNJPIEUANCFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2215924 "Beilstein Registry Number" xref: ChemIDplus:1875-63-4 "CAS Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50645 name: 2,7-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "2,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFDWAIQLYHEUIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2214687 "Beilstein Registry Number" xref: ChemIDplus:24824-27-9 "CAS Registry Number" is_a: CHEBI:50636 [Term] id: CHEBI:50715 name: methylnaphthalene synonym: "C11H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1321-94-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:25477 [Term] id: CHEBI:50717 name: 1-methylnaphthalene alt_id: CHEBI:34094 alt_id: CHEBI:19066 def: "A methylnaphthalene that has formula C11H10." [] synonym: "alpha-methylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-Methylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:422289 "ChEMBL COMPOUND" xref: Beilstein:506793 "Beilstein Registry Number" xref: NIST Chemistry WebBook:90-12-0 "CAS Registry Number" xref: KEGG COMPOUND:C14082 "KEGG COMPOUND" xref: KEGG COMPOUND:90-12-0 "CAS Registry Number" xref: ChEBI:c0713 "UM-BBD compID" is_a: CHEBI:50715 [Term] id: CHEBI:50720 name: 2-methylnaphthalene alt_id: CHEBI:19705 alt_id: CHEBI:34296 def: "A methylnaphthalene that has formula C11H10." [] synonym: "beta-Methylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "2-Methylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIMMUPPBPVKWKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91-57-6 "CAS Registry Number" xref: NIST Chemistry WebBook:91-57-6 "CAS Registry Number" xref: ChEMBL:422290 "ChEMBL COMPOUND" xref: ChEBI:c0699 "UM-BBD compID" xref: KEGG COMPOUND:C14098 "KEGG COMPOUND" xref: KEGG COMPOUND:91-57-6 "CAS Registry Number" is_a: CHEBI:50715 [Term] id: CHEBI:52431 name: naphthalene 1,2-oxide def: "An arene epoxide that has formula C10H8O." [] synonym: "Naphthalene-1,2-oxide" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-1,2-dihydro-naphthalene" RELATED [ChemIDplus:] synonym: "1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene 1,2-epoxide" RELATED [ChEBI:] synonym: "C10H8O" RELATED FORMULA [ChEBI:] synonym: "O1C2C=Cc3ccccc3C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIJIALOJPIKGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1342398 "Beilstein Registry Number" xref: ChemIDplus:17180-88-0 "CAS Registry Number" is_a: CHEBI:37410 relationship: has_parent_hydride CHEBI:16482 [Term] id: CHEBI:33998 name: (1R,2S)-naphthalene 1,2-oxide def: "A naphthalene 1,2-oxide that has formula C10H8O." [] synonym: "(1R,2S)-1,2-epoxy-1,2-dihydronaphthalene" RELATED [ChEBI:] synonym: "(1R,2S)-Naphthalene 1,2-oxide" EXACT [KEGG COMPOUND:] synonym: "(1aS,7bR)-1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(1R,2S)-Naphthalene epoxide" RELATED [ChEBI:] synonym: "(+)-1R,2S-Naphthalene epoxide" RELATED [ChEBI:] synonym: "(1R,2S)-Naphthalene epoxide" RELATED [KEGG COMPOUND:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1[C@H]2C=Cc3ccccc3[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIJIALOJPIKGX-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73136-20-6 "CAS Registry Number" xref: Beilstein:4662168 "Beilstein Registry Number" xref: KEGG COMPOUND:73136-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C14786 "KEGG COMPOUND" is_a: CHEBI:52431 [Term] id: CHEBI:31249 name: azulene def: "A member of the azulenes that has formula C10H8." [] synonym: "Azulene" EXACT [KEGG COMPOUND:] synonym: "Azulen" RELATED [ChEBI:] synonym: "azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentacycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cccc2cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13392 "KEGG COMPOUND" xref: KEGG COMPOUND:275-51-4 "CAS Registry Number" xref: Beilstein:969517 "Beilstein Registry Number" xref: Gmelin:102129 "Gmelin Registry Number" xref: NIST Chemistry WebBook:275-51-4 "CAS Registry Number" xref: ChemIDplus:275-51-4 "CAS Registry Number" is_a: CHEBI:35426 is_a: CHEBI:38096 is_a: CHEBI:50553 [Term] id: CHEBI:41921 name: 1H-indene alt_id: CHEBI:33051 alt_id: CHEBI:41918 def: "An ortho-fused bicyclic arene that has formula C9H8." [] synonym: "1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "indene" RELATED [NIST Chemistry WebBook:] synonym: "Inden" RELATED [ChemIDplus:] synonym: "indonaphthene" RELATED [ChemIDplus:] synonym: "INDENE" RELATED [PDBeChem:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:422258 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:95-13-6 "CAS Registry Number" xref: Beilstein:635873 "Beilstein Registry Number" xref: ChemIDplus:95-13-6 "CAS Registry Number" xref: Gmelin:27265 "Gmelin Registry Number" xref: PDBeChem:DEN "PDBeChem" is_a: CHEBI:35426 is_a: CHEBI:37910 [Term] id: CHEBI:34785 name: heptachlor def: "A cyclodiene organochlorine insecticide that has formula C10H5Cl7." [] synonym: "Heptamul" RELATED [NIST Chemistry WebBook:] synonym: "Heptachlor" EXACT [KEGG COMPOUND:] synonym: "Heptachlorane" RELATED [KEGG COMPOUND:] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorochlordene" RELATED [ChemIDplus:] synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" RELATED [IUPAC:] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" RELATED [ChemIDplus:] synonym: "C10H5Cl7" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRCCEHPWNOQAEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:76-44-8 "CAS Registry Number" xref: NIST Chemistry WebBook:76-44-8 "CAS Registry Number" xref: Beilstein:2058523 "Beilstein Registry Number" xref: ChEMBL:428203 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14185 "KEGG COMPOUND" xref: ChemIDplus:76-44-8 "CAS Registry Number" relationship: has_role CHEBI:38999 is_a: CHEBI:23457 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 relationship: has_parent_hydride CHEBI:41921 [Term] id: CHEBI:33079 name: biphenylene def: "An ortho-fused tricyclic hydrocarbon that has formula C12H8." [] synonym: "biphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenylene" RELATED [ChemIDplus:] synonym: "dibenzocyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-biphenylene" RELATED [NIST Chemistry WebBook:] synonym: "cyclobutadibenzene" RELATED [ChemIDplus:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFVTZJHWGZSXFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1853759 "Beilstein Registry Number" xref: ChemIDplus:259-79-0 "CAS Registry Number" xref: NIST Chemistry WebBook:259-79-0 "CAS Registry Number" xref: Gmelin:27400 "Gmelin Registry Number" is_a: CHEBI:35296 is_a: CHEBI:37089 [Term] id: CHEBI:28266 name: fluorene alt_id: CHEBI:5112 alt_id: CHEBI:24058 def: "An ortho-fused tricyclic hydrocarbon that has formula C13H10." [] synonym: "9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-biphenylenemethane" RELATED [NIST Chemistry WebBook:] synonym: "Fluoren" RELATED [ChEBI:] synonym: "Diphenylenemethane" RELATED [KEGG COMPOUND:] synonym: "Fluorene" EXACT [KEGG COMPOUND:] synonym: "2,2'-Methylenebiphenyl" RELATED [KEGG COMPOUND:] synonym: "C13H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIHNNTQXNPWCJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116788 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:86-73-7 "CAS Registry Number" xref: ChemIDplus:86-73-7 "CAS Registry Number" xref: Beilstein:1363491 "Beilstein Registry Number" xref: Gmelin:28451 "Gmelin Registry Number" xref: KEGG COMPOUND:86-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C07715 "KEGG COMPOUND" xref: ChEBI:c0388 "UM-BBD compID" is_a: CHEBI:35296 is_a: CHEBI:37089 [Term] id: CHEBI:17356 name: 2-acetamidofluorene alt_id: CHEBI:981 alt_id: CHEBI:19431 alt_id: CHEBI:11494 alt_id: CHEBI:40645 def: "An ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2." [] synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-FAA" RELATED [NIST Chemistry WebBook:] synonym: "2-AAF" RELATED [NIST Chemistry WebBook:] synonym: "N-fluoren-2-ylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-Acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "N-2-Fluorenylacetamide" RELATED [KEGG COMPOUND:] synonym: "C15H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=CZIHNRWJTSTCEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:2-Acetylaminofluorene "Wikipedia" xref: Beilstein:2807677 "Beilstein Registry Number" xref: ChEMBL:234083 "ChEMBL COMPOUND" xref: ChemIDplus:53-96-3 "CAS Registry Number" xref: Reaxys:2807677 "Reaxys Registry Number" xref: KEGG COMPOUND:53-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C02778 "KEGG COMPOUND" xref: NIST Chemistry WebBook:53-96-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28266 is_a: CHEBI:19432 [Term] id: CHEBI:1224 name: 2-nitrofluorene def: "A nitroarene that has formula C13H9NO2." [] synonym: "NF" RELATED [KEGG COMPOUND:] synonym: "2-nitro-9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitrofluorene" EXACT [KEGG COMPOUND:] synonym: "Nitrofluorene" RELATED [ChemIDplus:] synonym: "C13H9NO2" RELATED FORMULA [ChEBI:] synonym: "C13H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOHWECQTFIEIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:377171 "ChEMBL COMPOUND" xref: ChemIDplus:607-57-8 "CAS Registry Number" xref: Beilstein:1877983 "Beilstein Registry Number" xref: KEGG COMPOUND:C10923 "KEGG COMPOUND" xref: KEGG COMPOUND:607-57-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:28266 is_a: CHEBI:51132 [Term] id: CHEBI:24059 name: fluorenes def: "An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane." [] relationship: has_role CHEBI:35703 relationship: has_parent_hydride CHEBI:28266 is_a: CHEBI:35296 [Term] id: CHEBI:28234 name: (+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene alt_id: CHEBI:18432 alt_id: CHEBI:4 def: "A fluorene derivative obtained by formal dihydroxylation across the 3,4-position of fluorene (the 3S,4R-diastereomer)." [] synonym: "(3S,4R)-4,9-dihydro-3H-fluorene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene" RELATED [KEGG COMPOUND:] synonym: "C13H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEUONYFZDLXHIB-AAEUAGOBSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0405 "UM-BBD compID" xref: KEGG COMPOUND:C07721 "KEGG COMPOUND" is_a: CHEBI:24059 [Term] id: CHEBI:19432 name: 2-acetamidofluorenes is_a: CHEBI:24059 [Term] id: CHEBI:17931 name: N-hydroxy-2-acetamidofluorene alt_id: CHEBI:21734 alt_id: CHEBI:12511 alt_id: CHEBI:7294 alt_id: CHEBI:12599 def: "A 2-acetamidofluorene that has formula C15H13NO2." [] synonym: "N-Hydroxy-N-acetyl-2-aminofluorene" RELATED [ChemIDplus:] synonym: "2-(N-Acetylhydroxylamino)fluorene" RELATED [ChemIDplus:] synonym: "N-(9H-fluoren-2-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N-Hydroxyacetamido)fluorene" RELATED [ChemIDplus:] synonym: "Hydroxyacetylaminofluorene" RELATED [ChemIDplus:] synonym: "Fluorenyl-2-acethydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Fluoren-2-ylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-acetamidofluorene" EXACT [ChEBI:] synonym: "N-Hydroxy-2-acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "C15H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOKUIEGXJHVFDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:53-95-2 "CAS Registry Number" xref: ChEMBL:149238 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03954 "KEGG COMPOUND" is_a: CHEBI:19432 [Term] id: CHEBI:16904 name: fluoren-9-ol alt_id: CHEBI:5110 alt_id: CHEBI:24055 alt_id: CHEBI:14269 def: "A fluorene that has formula C13H10O." [] synonym: "9H-fluoren-9-ol" RELATED [UniProt:] synonym: "9H-fluoren-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Fluorenol" RELATED [KEGG COMPOUND:] synonym: "Diphenylene carbinol" RELATED [KEGG COMPOUND:] synonym: "9-Hydroxyfluorene" RELATED [KEGG COMPOUND:] synonym: "Fluoren-9-ol" EXACT [KEGG COMPOUND:] synonym: "9-hydroxyfluorene" RELATED [ChEBI:] synonym: "9-fluorenol" RELATED [ChEBI:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:681706 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06711 "KEGG COMPOUND" xref: KEGG COMPOUND:1689-64-1 "CAS Registry Number" xref: ChEBI:c0389 "UM-BBD compID" is_a: CHEBI:24059 [Term] id: CHEBI:24057 name: fluoren-9-ones is_a: CHEBI:24059 [Term] id: CHEBI:17922 name: fluoren-9-one alt_id: CHEBI:14270 alt_id: CHEBI:5111 alt_id: CHEBI:24056 def: "An ortho-fused polycyclic arene that consists of 9H-fluorene bearing an oxo substituent at position 9." [] synonym: "Fluorenone" RELATED [ChemIDplus:] synonym: "9H-fluoren-9-one" RELATED [UniProt:] synonym: "9-Oxofluorene" RELATED [ChemIDplus:] synonym: "9H-fluoren-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylene ketone" RELATED [ChemIDplus:] synonym: "9-Fluorenone" RELATED [KEGG COMPOUND:] synonym: "Fluoren-9-one" EXACT [KEGG COMPOUND:] synonym: "9-fluorenone" RELATED [ChEBI:] synonym: "C13H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLQWCDOCJODRMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:486-25-9 "CAS Registry Number" xref: Reaxys:1636531 "Reaxys Registry Number" xref: NIST Chemistry WebBook:486-25-9 "CAS Registry Number" xref: ChEMBL:681705 "ChEMBL COMPOUND" xref: Wikipedia:Fluorenone "Wikipedia" xref: KEGG COMPOUND:C06712 "KEGG COMPOUND" xref: KEGG COMPOUND:486-25-9 "CAS Registry Number" xref: UM-BBD:c0390 "UM-BBD compID" is_a: CHEBI:24057 [Term] id: CHEBI:24657 name: hydroxy-9-fluorenones is_a: CHEBI:24059 [Term] id: CHEBI:27473 name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone alt_id: CHEBI:19875 alt_id: CHEBI:1375 is_a: CHEBI:24657 [Term] id: CHEBI:27665 name: 4-Hydroxy-9-fluorenone alt_id: CHEBI:1850 alt_id: CHEBI:20387 is_a: CHEBI:24657 [Term] id: CHEBI:24699 name: hydroxyfluorenes is_a: CHEBI:24059 [Term] id: CHEBI:28565 name: 1,2-dihydroxyfluorene alt_id: CHEBI:18894 alt_id: CHEBI:506 def: "A hydroxyfluorene that has formula C13H10O2." [] synonym: "9H-fluorene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxyfluorene" EXACT [KEGG COMPOUND:] synonym: "C13H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc-2c(Cc3ccccc-23)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLOWXRDVDYRGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0399 "UM-BBD compID" xref: KEGG COMPOUND:42523-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C07724 "KEGG COMPOUND" is_a: CHEBI:24699 [Term] id: CHEBI:28752 name: 3,4-Dihydroxyfluorene alt_id: CHEBI:1381 alt_id: CHEBI:19882 is_a: CHEBI:24699 [Term] id: CHEBI:35641 name: dibenzannulene synonym: "dibenzannulene" EXACT [ChEBI:] synonym: "dibenzannulenes" RELATED [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:35642 name: dibenzo[a,d][7]annulene def: "A dibenzannulene that has formula C15H12." [] synonym: "5H-dibenzo[a,d]cycloheptene" RELATED [ChEBI:] synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPJORFLSOJAUNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:805326 "ChEMBL COMPOUND" is_a: CHEBI:35641 [Term] id: CHEBI:7640 name: nortriptyline def: "A tricyclic antidepressant that has formula C19H21N." [] synonym: "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "Noritren" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "Aventyl" RELATED [ChemIDplus:] synonym: "Ateben" RELATED [ChemIDplus:] synonym: "desmethylamitriptyline" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Avantyl" RELATED [ChemIDplus:] synonym: "demethylamitriptyline" RELATED [ChemIDplus:] synonym: "Sensaval" RELATED [ChemIDplus:] synonym: "Psychostyl" RELATED [NIST Chemistry WebBook:] synonym: "Nortriptyline" EXACT [KEGG COMPOUND:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:72-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C07274 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-69-5 "CAS Registry Number" xref: ChemIDplus:72-69-5 "CAS Registry Number" xref: Wikipedia:Nortriptyline "Wikipedia" xref: ChemIDplus:2216786 "Beilstein Registry Number" xref: ChEMBL:102262 "ChEMBL COMPOUND" is_a: CHEBI:36809 relationship: has_parent_hydride CHEBI:35642 [Term] id: CHEBI:8597 name: protriptyline def: "A tricyclic antidepressant that has formula C19H21N." [] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene" RELATED [ChemIDplus:] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "amimetilina" RELATED [ChemIDplus:] synonym: "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "Protriptyline" EXACT [KEGG COMPOUND:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2217411 "Beilstein Registry Number" xref: NIST Chemistry WebBook:438-60-8 "CAS Registry Number" xref: Wikipedia:Protriptyline "Wikipedia" xref: ChemIDplus:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C07408 "KEGG COMPOUND" xref: ChEMBL:128112 "ChEMBL COMPOUND" is_a: CHEBI:36809 relationship: has_parent_hydride CHEBI:35642 [Term] id: CHEBI:3996 name: cyclobenzaprine alt_id: CHEBI:128119 def: "5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm." [] synonym: "Cyclobenzaprine" EXACT [KEGG COMPOUND:] synonym: "ciclobenzaprina" RELATED INN [ChemIDplus:] synonym: "cyclobenzaprine" RELATED INN [ChemIDplus:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobenzaprinum" RELATED INN [ChemIDplus:] synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine" RELATED [ChEMBL:] synonym: "C20H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:303-53-7 "CAS Registry Number" xref: Patent:GB858187 "Patent" xref: Wikipedia:Cyclobenzaprine "Wikipedia" xref: KEGG DRUG:D07758 "KEGG DRUG" xref: DrugBank:DB00924 "DrugBank" xref: Beilstein:2126383 "Beilstein Registry Number" xref: KEGG COMPOUND:C06931 "KEGG COMPOUND" xref: NIST Chemistry WebBook:303-53-7 "CAS Registry Number" xref: ChEMBL:18027916 "PubMed citation" xref: ChEMBL:17725338 "PubMed citation" is_a: CHEBI:36809 relationship: has_role CHEBI:51371 relationship: has_parent_hydride CHEBI:35642 [Term] id: CHEBI:28851 name: phenanthrene alt_id: CHEBI:44893 alt_id: CHEBI:8051 alt_id: CHEBI:25951 def: "A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'" [] synonym: "Phenanthren" RELATED [ChemIDplus:] synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENANTHRENE" EXACT [PDBeChem:] synonym: "Phenanthracene" RELATED [KEGG COMPOUND:] synonym: "Phenanthrene" EXACT [KEGG COMPOUND:] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPNZTXNASCQKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85-01-8 "CAS Registry Number" xref: NIST Chemistry WebBook:85-01-8 "CAS Registry Number" xref: Beilstein:1905428 "Beilstein Registry Number" xref: ChEMBL:167104 "ChEMBL COMPOUND" xref: Gmelin:28699 "Gmelin Registry Number" xref: PDBeChem:PEY "PDBeChem" xref: KEGG COMPOUND:C11422 "KEGG COMPOUND" xref: KEGG COMPOUND:85-01-8 "CAS Registry Number" xref: ChEBI:c0431 "UM-BBD compID" is_a: CHEBI:35296 is_a: CHEBI:37089 is_a: CHEBI:25961 [Term] id: CHEBI:39423 name: perfluorophenanthrene def: "A fluorocarbon that has formula C14F24." [] synonym: "Phenanthrene,tetracosafluorotetradecahydro-" RELATED [ChemIDplus:] synonym: "tetracosafluorotetradecahydrophenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14F24" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=QKENRHXGDUPTEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:306-91-2 "CAS Registry Number" xref: Beilstein:2514226 "Beilstein Registry Number" relationship: has_role CHEBI:37338 is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:28851 [Term] id: CHEBI:35299 name: dibenz[a,h]anthracene alt_id: CHEBI:34684 alt_id: CHEBI:18901 def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "DBA" RELATED [ChemIDplus:] synonym: "1,2:5,6-Dibenzanthracene" RELATED [KEGG COMPOUND:] synonym: "Dibenz[a,h]anthracene" EXACT [KEGG COMPOUND:] synonym: "C22H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHRCREOYAASXPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53-70-3 "CAS Registry Number" xref: NIST Chemistry WebBook:53-70-3 "CAS Registry Number" xref: ChEMBL:870830 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14325 "KEGG COMPOUND" xref: KEGG COMPOUND:53-70-3 "CAS Registry Number" is_a: CHEBI:35296 relationship: has_role CHEBI:25435 [Term] id: CHEBI:33169 name: nonaphene def: "An ortho-fused polycyclic arene that has formula C38H22." [] synonym: "nonaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJONNIVGBHMQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:33160 name: octaphene def: "An ortho-fused polycyclic arene that has formula C34H20." [] synonym: "octaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFQBTLMPISHTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:33155 name: heptaphene def: "An ortho-fused polycyclic arene that has formula C30H18." [] synonym: "heptaphene" EXACT [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACJRMEVDTSKFDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:222-75-3 "CAS Registry Number" xref: Beilstein:2295588 "Beilstein Registry Number" xref: ChemIDplus:222-75-3 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33151 name: hexaphene def: "An ortho-fused polycyclic arene that has formula C26H16." [] synonym: "hexaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKIFBGYEEVFWTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:222-78-6 "CAS Registry Number" xref: Beilstein:2282895 "Beilstein Registry Number" xref: NIST Chemistry WebBook:222-78-6 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33147 name: pentaphene def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3:6,7-dibenzphenanthrene" RELATED [ChemIDplus:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JQQSUOJIMKJQHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2051200 "Beilstein Registry Number" xref: ChemIDplus:222-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:222-93-5 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33090 name: picene def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "1,2:7,8-dibenzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta-binaphthyleneethene" RELATED [NIST Chemistry WebBook:] synonym: "picene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-benzchrysene" RELATED [ChemIDplus:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBROPGWFBFCKAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:213-46-7 "CAS Registry Number" xref: ChemIDplus:1912414 "Beilstein Registry Number" xref: ChemIDplus:213-46-7 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33171 name: tetranaphthylene def: "An ortho-fused polycyclic arene that has formula C40H24." [] synonym: "tetranaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H24" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-" RELATED InChI [ChEBI:] synonym: "InChIKey=FXHSCLHPAXBJGN-VRPJMXLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2548315 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33172 name: octaphenylene def: "An ortho-fused polycyclic arene that has formula C48H32." [] synonym: "octaphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H32" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-" RELATED InChI [ChEBI:] synonym: "InChIKey=NOAKQZUXUXSOTC-QYONKELQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2550013 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33154 name: trinaphthylene def: "An ortho-fused polycyclic arene that has formula C30H18." [] synonym: "trinaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGXOVVAJURGPLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2059933 "Beilstein Registry Number" xref: NIST Chemistry WebBook:196-62-3 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33149 name: tetraphenylene def: "An ortho-fused polycyclic arene that has formula C24H16." [] synonym: "tetraphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-" RELATED InChI [ChEBI:] synonym: "InChIKey=KTQYWNARBMKMCX-LEYBOLSUSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1478560 "Gmelin Registry Number" xref: Beilstein:1970701 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33157 name: hexaphenylene def: "An ortho-fused polycyclic arene that has formula C36H24." [] synonym: "C36H24" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H24/c1-2-14-26-25(13-1)27-15-3-4-17-29(27)31-19-7-8-21-33(31)35-23-11-12-24-36(35)34-22-10-9-20-32(34)30-18-6-5-16-28(26)30/h1-24H/b27-25-,28-26-,31-29-,32-30-,35-33-,36-34-" RELATED InChI [ChEBI:] synonym: "InChIKey=OANQELUUJGCUOQ-GJGIIVRWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2063796 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:51348 name: tetraphene alt_id: CHEBI:33088 alt_id: CHEBI:34557 def: "An angular ortho-fused polycyclic arene consisting of four fused benzene rings." [] synonym: "benzanthrene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Benzanthrazen" RELATED [ChemIDplus:] synonym: "2,3-benzphenanthrene" RELATED [ChemIDplus:] synonym: "tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthanthracene" RELATED [ChemIDplus:] synonym: "1,2-Benzanthracene" RELATED [KEGG COMPOUND:] synonym: "Benz[a]anthracene" RELATED [KEGG COMPOUND:] synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cc3c(ccc4ccccc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXBHBZVCASKNBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Tetraphene "Wikipedia" xref: CiteXplore:7561049 "PubMed citation" xref: Patent:DE481819 "Patent" xref: Reaxys:1909298 "Reaxys Registry Number" xref: ChEMBL:1314255 "ChEMBL COMPOUND" xref: Patent:DE486766 "Patent" xref: Gmelin:244702 "Gmelin Registry Number" xref: Beilstein:1909298 "Beilstein Registry Number" xref: NIST Chemistry WebBook:56-55-3 "CAS Registry Number" xref: ChemIDplus:56-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C14317 "KEGG COMPOUND" xref: KEGG COMPOUND:56-55-3 "CAS Registry Number" is_a: CHEBI:35296 is_a: CHEBI:51067 [Term] id: CHEBI:51687 name: chrysene alt_id: CHEBI:34639 alt_id: CHEBI:33087 def: "An ortho-fused polycyclic arene that has formula C18H12." [] synonym: "1,2-Benzophenanthrene" RELATED [KEGG COMPOUND:] synonym: "Chrysene" EXACT [KEGG COMPOUND:] synonym: "Benz[a]phenanthrene" RELATED [KEGG COMPOUND:] synonym: "chrysene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chrysen" RELATED [ChEBI:] synonym: "1,2,5,6-dibenzonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc1c3ccccc3ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDECIBYCCFPHNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:237126 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14222 "KEGG COMPOUND" xref: KEGG COMPOUND:218-01-9 "CAS Registry Number" xref: NIST Chemistry WebBook:218-01-9 "CAS Registry Number" xref: ChemIDplus:218-01-9 "CAS Registry Number" xref: Beilstein:1909297 "Beilstein Registry Number" xref: Gmelin:262600 "Gmelin Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33080 name: triphenylene def: "An ortho-fused polycyclic arene that has formula C18H12." [] synonym: "9,10-benzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "triphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "isochrysene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)c1ccccc1c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLGBZMMZGDRARJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:217-59-4 "CAS Registry Number" xref: Gmelin:281369 "Gmelin Registry Number" xref: ChEMBL:1260475 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:217-59-4 "CAS Registry Number" xref: Beilstein:1342908 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:48388 name: cyclopenta[l]phenanthrene def: "An ortho-fused polycyclic arene that has formula C17H12." [] synonym: "2H-cyclopenta[l]phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12" RELATED FORMULA [ChEBI:] synonym: "C1C=c2c3ccccc3c3ccccc3c2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZFTXMNGGSHPNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:48304 name: 1,3-diphenylcyclopenta[l]phenanthren-2-one def: "A cyclic ketone that has formula C29H18O." [] synonym: "1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H18O" RELATED FORMULA [ChEBI:] synonym: "O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNSDGJFEKUKHGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5660-91-3 "CAS Registry Number" xref: Beilstein:2061817 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:48388 is_a: CHEBI:3992 [Term] id: CHEBI:254496 name: 7,12-dimethyltetraphene alt_id: CHEBI:59032 def: "A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke." [] synonym: "7,12-Dimethylbenz(a)anthracene" RELATED [ChemIDplus:] synonym: "7,12-DMBA" RELATED [NIST Chemistry WebBook:] synonym: "6,7-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethylbenzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethylbenzanthrancene" RELATED [ChemIDplus:] synonym: "9,10-Dimethyl-1,2-benzanthrazen" RELATED [ChemIDplus:] synonym: "9,10-Dimethylbenz(a)anthracene" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Dimethyl-2,3-benzphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "9,10-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethyl-1:2-benz(a)anthracene" RELATED [ChemIDplus:] synonym: "7,12-dimethylbenzo[a]anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,12-dimethylbenzo[a]anthracene" RELATED [ChEBI:] synonym: "DMBA" RELATED [ChEBI:] synonym: "C20H16" RELATED FORMULA [ChEBI:] synonym: "Cc1c2ccccc2c(C)c2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSRBNBHOADGJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7561049 "PubMed citation" xref: ChemIDplus:57-97-6 "CAS Registry Number" xref: Beilstein:1912135 "Beilstein Registry Number" xref: Gmelin:263937 "Gmelin Registry Number" xref: NIST Chemistry WebBook:57-97-6 "CAS Registry Number" is_a: CHEBI:51067 relationship: has_role CHEBI:50903 is_a: CHEBI:35296 [Term] id: CHEBI:35300 name: ortho- and peri-fused polycyclic arene synonym: "ortho- and peri-fused polycyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33639 is_a: CHEBI:33848 [Term] id: CHEBI:33081 name: acenaphthylene def: "A member of the acenaphthylenes that has formula C12H8." [] synonym: "acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopenta[de]naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1cc2C=Cc3cccc(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGDTGSAIMULJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:208-96-8 "CAS Registry Number" xref: ChemIDplus:208-96-8 "CAS Registry Number" xref: Beilstein:774092 "Beilstein Registry Number" xref: Gmelin:102938 "Gmelin Registry Number" is_a: CHEBI:35300 is_a: CHEBI:38033 is_a: CHEBI:51120 [Term] id: CHEBI:33082 name: phenalene def: "An ortho- and peri-fused tricyclic hydrocarbon that has formula C13H10." [] synonym: "perinaphthene" RELATED [NIST Chemistry WebBook:] synonym: "1H-benzonaphthene" RELATED [NIST Chemistry WebBook:] synonym: "phenalene" EXACT [ChemIDplus:] synonym: "1H-phenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDJOIMJURHQYDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:203-80-5 "CAS Registry Number" xref: Beilstein:1858040 "Beilstein Registry Number" xref: Gmelin:747032 "Gmelin Registry Number" xref: ChemIDplus:203-80-5 "CAS Registry Number" is_a: CHEBI:35300 is_a: CHEBI:51120 [Term] id: CHEBI:33083 name: fluoranthene def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "benzo[jk]fluorene" RELATED [NIST Chemistry WebBook:] synonym: "fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1cccc3cccc-2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEPBJHOBDJJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:262216 "Gmelin Registry Number" xref: NIST Chemistry WebBook:206-44-0 "CAS Registry Number" xref: ChemIDplus:206-44-0 "CAS Registry Number" xref: Beilstein:1907918 "Beilstein Registry Number" xref: ChEMBL:374527 "ChEMBL COMPOUND" is_a: CHEBI:35300 [Term] id: CHEBI:48302 name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups." [] synonym: "7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-bis-(4-octyl-phenyl)-fluoranthen" RELATED [Patent:] synonym: "C56H56Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPJKLKNFAIAUMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 is_a: CHEBI:37141 [Term] id: CHEBI:48301 name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups." [] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen" RELATED [Patent:] synonym: "7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H24Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGZZVDYUQJYNBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 is_a: CHEBI:37141 [Term] id: CHEBI:48303 name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively." [] synonym: "7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-Bis-(4-bromo-phenyl)-8-nonyl-9-octyl-fluoranthen" RELATED [Patent:] synonym: "C45H50Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFHSRKRLTIOEAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 is_a: CHEBI:37141 [Term] id: CHEBI:33085 name: acephenanthrylene def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "4,5-benzoacenaphthylene" RELATED [ChemIDplus:] synonym: "acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc1C=Cc3cccc2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFPKRNUGBRTAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:201-06-9 "CAS Registry Number" xref: ChemIDplus:2247468 "Beilstein Registry Number" xref: NIST Chemistry WebBook:201-06-9 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33086 name: aceanthrylene def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "aceanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3C=Cc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDPAVWAQGBGGHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:202-03-9 "CAS Registry Number" xref: ChemIDplus:3603293 "Beilstein Registry Number" xref: NIST Chemistry WebBook:202-03-9 "CAS Registry Number" xref: Gmelin:1606293 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:34342 name: 3-methylcholanthrene def: "A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position." [] synonym: "3-methyl-1,2-dihydrobenzo[j]aceanthrylene" RELATED [IUPAC:] synonym: "3-Methylcholanthrene" EXACT [KEGG COMPOUND:] synonym: "MC" RELATED [ChemIDplus:] synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" RELATED [ChemIDplus:] synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Methylcholanthrene" RELATED [NIST Chemistry WebBook:] synonym: "20-MC" RELATED [ChemIDplus:] synonym: "Methylcholanthrene" RELATED [ChemIDplus:] synonym: "3-MCA" RELATED [ChemIDplus:] synonym: "20-Methylcholanthrene" RELATED [ChemIDplus:] synonym: "3-MC" RELATED [ChemIDplus:] synonym: "MCA" RELATED [ChemIDplus:] synonym: "C21H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQNQXQZIWHJRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7561049 "PubMed citation" xref: ChEMBL:159650 "ChEMBL COMPOUND" xref: Beilstein:1913890 "Beilstein Registry Number" xref: NIST Chemistry WebBook:56-49-5 "CAS Registry Number" xref: Wikipedia:Methylcholanthrene "Wikipedia" xref: KEGG COMPOUND:56-49-5 "CAS Registry Number" xref: ChemIDplus:56-49-5 "CAS Registry Number" xref: KEGG COMPOUND:C14470 "KEGG COMPOUND" is_a: CHEBI:35300 relationship: has_role CHEBI:50903 [Term] id: CHEBI:34565 name: benzo[b]fluoranthene def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." [] synonym: "BF" RELATED [ChEBI:] synonym: "B(b)F" RELATED [ChemIDplus:] synonym: "Benzo[b]fluoranthene" EXACT [KEGG COMPOUND:] synonym: "2,3-Benzfluoranthene" RELATED [ChemIDplus:] synonym: "3,4-Benzfluoranthene" RELATED [KEGG COMPOUND:] synonym: "benzo[e]acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Benzofluoranthene" RELATED [ChemIDplus:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTOVXSOBNPWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:205-99-2 "CAS Registry Number" xref: ChemIDplus:205-99-2 "CAS Registry Number" xref: Beilstein:1872553 "Beilstein Registry Number" xref: ChEMBL:861386 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:205-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C14320 "KEGG COMPOUND" relationship: has_role CHEBI:25435 is_a: CHEBI:35300 [Term] id: CHEBI:35861 name: dibenzo[a,l]pyrene def: "An ortho- and peri-fused polycyclic arene that has formula C24H14." [] synonym: "1,2,9,10-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "DBP" RELATED [ChEBI:] synonym: "4,5,6,7-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "1,2:3,4-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "2,3:4,5-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "Dibenzo[def,p]chrysene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "naphtho[1,2,3,4-pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2:9,10-Dibenzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "Dibenzo(d,e,f,p)chrysene" RELATED [ChemIDplus:] synonym: "Db(a,l)p" RELATED [ChemIDplus:] synonym: "C24H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTHRSHGARDABO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:191-30-0 "CAS Registry Number" xref: Beilstein:2054068 "Beilstein Registry Number" xref: ChemIDplus:191-30-0 "CAS Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:35300 [Term] id: CHEBI:29863 name: coronene def: "An ortho- and peri-fused polycyclic arene that has formula C24H12." [] synonym: "hexabenzobenzene" RELATED [NIST Chemistry WebBook:] synonym: "coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:191-07-1 "CAS Registry Number" xref: ChemIDplus:191-07-1 "CAS Registry Number" xref: Gmelin:286459 "Gmelin Registry Number" xref: Beilstein:658468 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:29861 name: perylene def: "A member of the perylenes that has formula C20H12." [] synonym: "Perylen" RELATED [ChEBI:] synonym: "peri-dinaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "dibenz[de,kl]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "perilene" RELATED [NIST Chemistry WebBook:] synonym: "perylene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-perylene" RELATED [ChemIDplus:] synonym: "C20H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSHWQDPOILHKBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:104944 "Gmelin Registry Number" xref: ChemIDplus:198-55-0 "CAS Registry Number" xref: NIST Chemistry WebBook:198-55-0 "CAS Registry Number" xref: Beilstein:1911335 "Beilstein Registry Number" is_a: CHEBI:35300 is_a: CHEBI:60201 [Term] id: CHEBI:33091 name: ovalene def: "An ortho- and peri-fused polycyclic arene that has formula C32H14." [] synonym: "ovalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H14" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQODMMMSXHVCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:190-26-1 "CAS Registry Number" xref: ChemIDplus:190-26-1 "CAS Registry Number" xref: Beilstein:1893486 "Beilstein Registry Number" xref: Gmelin:1621193 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33159 name: pyranthrene def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." [] synonym: "pyranthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNKHTYQPVMAJSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1915988 "Beilstein Registry Number" xref: ChemIDplus:191-13-9 "CAS Registry Number" xref: NIST Chemistry WebBook:191-13-9 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33095 name: rubicene def: "An ortho- and peri-fused polycyclic arene that has formula C26H14." [] synonym: "rubicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)c1cccc3c4c5ccccc5c5cccc(c2c13)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMKFBRKHHLWKDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:197-61-5 "CAS Registry Number" xref: NIST Chemistry WebBook:197-61-5 "CAS Registry Number" xref: Beilstein:1914846 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33089 name: pleiadene def: "An ortho- and peri-fused polycyclic arene that has formula C18H12." [] synonym: "pleiadene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzopleiadiene" RELATED [ChemIDplus:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cccc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIJNSQQKNIVDPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:206-92-8 "CAS Registry Number" xref: Beilstein:1866100 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:39106 name: pyrene alt_id: CHEBI:34940 alt_id: CHEBI:29860 def: "An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system." [] synonym: "Pyrene" EXACT [KEGG COMPOUND:] synonym: "benzo[def]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "Pyren" RELATED [ChemIDplus:] synonym: "pyrene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-pyrene" RELATED [NIST Chemistry WebBook:] synonym: "C16H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cc2ccc3cccc4ccc(c1)c2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7561049 "PubMed citation" xref: ChEMBL:116585 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14335 "KEGG COMPOUND" xref: KEGG COMPOUND:129-00-0 "CAS Registry Number" xref: ChemIDplus:129-00-0 "CAS Registry Number" xref: Beilstein:1307225 "Beilstein Registry Number" xref: Gmelin:84203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:129-00-0 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:48519 name: 8H-cyclopenta[a]acenaphthylene def: "An ortho- and peri-fused polycyclic arene that has formula C15H10." [] synonym: "8H-cyclopenta[a]acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10" RELATED FORMULA [ChEBI:] synonym: "C1C=C2C(=C1)c1cccc3cccc2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AISVOBZYODPANH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2247523 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:48288 name: 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one def: "A cyclic ketone that has formula C27H14Br2O." [] synonym: "7,9-Bis-(4-bromo-phenyl)-cyclopenta[a]acenaphthylen-8-on" RELATED [Patent:] synonym: "C27H14Br2O" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEYNACNUOSVFJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_functional_parent CHEBI:48519 is_a: CHEBI:3992 [Term] id: CHEBI:32987 name: kekulene def: "An ortho- and peri-fused polycyclic arene that has formula C48H24." [] synonym: "[12]kekulene" RELATED [ChEBI:] synonym: "C48H24" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPKKLUFDMGLAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2198243 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:49267 name: bisanthene def: "An ortho- and peri-fused polycyclic arene that has formula C28H14." [] synonym: "phenanthro[1,10,9,8-opqra]perylene" EXACT IUPAC_NAME [IUPAC:] synonym: "Bisanthen" RELATED [ChEBI:] synonym: "C28H14" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQHWGXLBQHJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:190-39-6 "CAS Registry Number" xref: NIST Chemistry WebBook:190-39-6 "CAS Registry Number" xref: Beilstein:2059422 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:5835 name: hypericin def: "A carbopolycyclic compound that has formula C30H16O8." [] synonym: "1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione" RELATED [Patent:] synonym: "hipericina" RELATED [ChEBI:] synonym: "Hyperizin" RELATED [ChEBI:] synonym: "Hypericin" EXACT [KEGG COMPOUND:] synonym: "hypericum red" RELATED [ChemIDplus:] synonym: "hypericine" RELATED [ChEBI:] synonym: "1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTXNYTINYBABQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07606 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040001 "LIPID MAPS instance" xref: Patent:US2707704 "Patent" xref: Beilstein:1917913 "Beilstein Registry Number" xref: ChEMBL:136295 "ChEMBL COMPOUND" xref: KEGG COMPOUND:548-04-9 "CAS Registry Number" xref: Gmelin:926160 "Gmelin Registry Number" xref: ChemIDplus:548-04-9 "CAS Registry Number" is_a: CHEBI:35294 relationship: has_parent_hydride CHEBI:49267 relationship: has_role CHEBI:35469 [Term] id: CHEBI:29865 name: benzo[a]pyrene alt_id: CHEBI:22716 alt_id: CHEBI:3045 def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings." [] synonym: "3,4-Benzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "(B(a)P)" RELATED [ChEBI:] synonym: "BP" RELATED [NIST Chemistry WebBook:] synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[def]chrysene" RELATED [ChEBI:] synonym: "Benzo(a)pyrene" RELATED [ChemIDplus:] synonym: "3,4-Benzpyrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-BP" RELATED [NIST Chemistry WebBook:] synonym: "Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "Benzo[a]pyrene" EXACT [KEGG COMPOUND:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMMWHPNWAFZXNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:262573 "Gmelin Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: ChemIDplus:50-32-8 "CAS Registry Number" xref: Beilstein:1911333 "Beilstein Registry Number" xref: ChEMBL:143687 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:50-32-8 "CAS Registry Number" xref: KEGG COMPOUND:50-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C07535 "KEGG COMPOUND" is_a: CHEBI:35300 [Term] id: CHEBI:30614 name: benzo[a]pyrene diol epoxide I def: "An epoxide that has formula C20H14O3." [] synonym: "7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "BPDE" RELATED [ChemIDplus:] synonym: "Benzo(a)pyrene diol epoxide" RELATED [ChemIDplus:] synonym: "BP 7,8-Diol-9,10-epoxide 2" RELATED [ChemIDplus:] synonym: "7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo(a)pyrene diolepoxide I" RELATED [ChemIDplus:] synonym: "C20H14O3" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQEPMTIXHXSFOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1222081 "ChEMBL COMPOUND" xref: Beilstein:1353131 "Beilstein Registry Number" xref: ChemIDplus:58917-67-2 "CAS Registry Number" relationship: has_role CHEBI:24853 is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:29865 [Term] id: CHEBI:34567 name: benzo[e]pyrene def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC." [] synonym: "1,2-Benzopyrene" RELATED [ChemIDplus:] synonym: "4,5-Benzpyrene" RELATED [ChemIDplus:] synonym: "benzo[e]pyrene" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Benzpyrene" RELATED [ChemIDplus:] synonym: "B(e)P" RELATED [ChemIDplus:] synonym: "Benzo(l)pyrene" RELATED [ChemIDplus:] synonym: "4,5-Benzopyrene" RELATED [ChemIDplus:] synonym: "Benzo[e]pyrene" EXACT [KEGG COMPOUND:] synonym: "1,2-Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "Benzo(e)pyrene" RELATED [ChemIDplus:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)c1cccc3ccc4cccc2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXVHTIQJNYSSKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7561049 "PubMed citation" xref: ChEMBL:895009 "ChEMBL COMPOUND" xref: Beilstein:1911334 "Beilstein Registry Number" is_a: CHEBI:35300 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:50903 [Term] id: CHEBI:50074 name: terrylene def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." [] synonym: "chalkacene" RELATED [ChemIDplus:] synonym: "Terrylen" RELATED [ChEBI:] synonym: "tribenzo[de,kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIGSSBUECAXJBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:188-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:188-72-7 "CAS Registry Number" xref: Beilstein:1890317 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51385 name: circumcircumcoronene def: "An ortho- and peri-fused polycyclic arene that has formula C96H24." [] synonym: "C96H24" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUFSDFDJYHRYPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2496419 "Beilstein Registry Number" xref: Gmelin:2047616 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51386 name: circumcoronene def: "An ortho- and peri-fused polycyclic arene that has formula C54H18." [] synonym: "C54H18" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICKDBJSKNOTKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2495518 "Beilstein Registry Number" xref: Gmelin:2653231 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51399 name: circumcircumpyrene def: "An ortho- and peri-fused polycyclic arene that has formula C80H22." [] synonym: "C80H22" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c%10c7c%11c8c%12c%13c9c%14c%10c%15c%16c1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C80H22/c1-5-27-15-35-19-31-9-10-32-21-37-17-29-7-3-25-14-26-4-8-30-18-38-22-34-12-11-33-20-36-16-28-6-2-24-13-23(1)39-43(27)57-51(35)61-47(31)48(32)63-53(37)59-45(29)41(25)56-42(26)46(30)60-54(38)64-50(34)49(33)62-52(36)58-44(28)40(24)55(39)65-67(57)75-71(61)73(63)77-69(59)66(56)70(60)78-74(64)72(62)76(68(58)65)79(75)80(77)78/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGMKMSWTTZJHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35300 [Term] id: CHEBI:51400 name: circumovalene def: "An ortho- and peri-fused polycyclic arene that has formula C66H20." [] synonym: "C66H20" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWGPZJNNMXXFQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35300 [Term] id: CHEBI:51401 name: circumpyrene def: "An ortho- and peri-fused polycyclic arene that has formula C42H16." [] synonym: "dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H16" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYQKNXGEKCVVCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6453338 "Beilstein Registry Number" xref: Gmelin:2653102 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51410 name: quaterrylene def: "An ortho- and peri-fused polycyclic arene that has formula C40H20." [] synonym: "benzo[1,2,3-cd:4,5,6-c'd']diperylene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[5,10]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[10,5]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" RELATED [NIST Chemistry WebBook:] synonym: "C40H20" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGVMPKQSTZIOIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:188-73-8 "CAS Registry Number" xref: Beilstein:2067271 "Beilstein Registry Number" xref: ChemIDplus:188-73-8 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51411 name: circumbiphenyl def: "An ortho- and peri-fused polycyclic arene that has formula C38H16." [] synonym: "naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene" RELATED [NIST Chemistry WebBook:] synonym: "C38H16" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWSIRCXMVBNRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41163-25-1 "CAS Registry Number" xref: Beilstein:2341984 "Beilstein Registry Number" xref: NIST Chemistry WebBook:41163-25-1 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51412 name: circumanthracene def: "An ortho- and peri-fused polycyclic arene that has formula C40H16." [] synonym: "phenanthro[3,4,5,6-bcdef]ovalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H16" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccc3cc4cc5ccc6ccc7ccc8cc9cc%10ccc1c1c2c3c2c4c3c5c6c7c8c3c9c2c%101" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WEDMWEAVHLDAAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2491635 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51413 name: circumtrindene def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." [] synonym: "triacenaphtho[3,2,1,8-cdefg:3',2',1',8'-ijklm:3'',2'',1'',8''-opqra]triphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c(c91)c1c8c7c6c1c1c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMGQDOOJOCPYIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7604302 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:51414 name: hexacyclopentacoronene def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." [] synonym: "hexacyclopenta[bc,ef,hi,kl,no,qr]coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c1c(c%11%12)c(c9%10)c(c78)c(c56)c1c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H12/c1-2-14-16-5-6-19-20-9-10-22-24-12-11-23-21-8-7-18-17-4-3-15-13(1)25(14)31-32(26(15)17)34(28(18)21)36(30(23)24)35(29(20)22)33(31)27(16)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYSJPHHGZPDFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:96928-78-8 "CAS Registry Number" xref: Beilstein:6445592 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:28749 name: aryl beta-D-glucoside alt_id: CHEBI:13824 alt_id: CHEBI:22641 alt_id: CHEBI:2858 synonym: "aryl beta-D-glucoside" EXACT [ChEBI:] synonym: "aryl beta-D-glucosides" RELATED [ChEBI:] synonym: "an aryl beta-D-glucoside" RELATED [UniProt:] synonym: "Aryl beta-D-glucoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03097 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33658 is_a: CHEBI:22798 [Term] id: CHEBI:8113 name: phlorizin def: "An aryl beta-D-glucoside that has formula C21H24O10." [] synonym: "Floridzin" RELATED [ChemIDplus:] synonym: "Phloridzin" RELATED [KEGG COMPOUND:] synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Phlorizin" EXACT [KEGG COMPOUND:] synonym: "Phlorizoside" RELATED [ChemIDplus:] synonym: "Phlorhizin" RELATED [KEGG COMPOUND:] synonym: "Phloretin 2'-glucoside" RELATED [ChemIDplus:] synonym: "C21H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01604 "KEGG COMPOUND" xref: KEGG COMPOUND:60-81-1 "CAS Registry Number" xref: Wikipedia:Phlorizin "Wikipedia" xref: Beilstein:66621 "Beilstein Registry Number" xref: ChEMBL:491232 "ChEMBL COMPOUND" is_a: CHEBI:28749 relationship: has_functional_parent CHEBI:17276 [Term] id: CHEBI:51198 name: calixarene def: "A macrocycle composed of 1,3-phenylene groups linked by methylene groups. The number of 1,3-phenylene units in the macrocycle is denoted by the \"n\" in calix[n]arene name." [] synonym: "calix[n]arenes" RELATED [ChEBI:] synonym: "calixarenes" RELATED [ChEBI:] synonym: "calix[n]arene" RELATED [ChEBI:] is_a: CHEBI:38097 is_a: CHEBI:33658 relationship: has_part CHEBI:35449 [Term] id: CHEBI:51202 name: calix[4]arene def: "A calixarene that has formula C28H24." [] synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H24" RELATED FORMULA [ChEBI:] synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc1c5)c4)c3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPLZGRPYWLBPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4815829 "Beilstein Registry Number" is_a: CHEBI:51198 [Term] id: CHEBI:51252 name: calix[6]arene def: "A calixarene that has formula C42H36." [] synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H36" RELATED FORMULA [ChEBI:] synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H36/c1-7-31-19-32(8-1)26-34-10-3-12-36(21-34)28-38-14-5-16-40(23-38)30-42-18-6-17-41(24-42)29-39-15-4-13-37(22-39)27-35-11-2-9-33(20-35)25-31/h1-24H,25-30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MMYYTPYDNCIFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51198 [Term] id: CHEBI:51251 name: 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol def: "A substituted calixarene that has formula C66H84O6." [] synonym: "5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H84O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOEYZAXKBKAKRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2611918 "Beilstein Registry Number" is_a: CHEBI:51200 relationship: has_parent_hydride CHEBI:51252 [Term] id: CHEBI:51324 name: vinylarene def: "A vinyl-substituted arene." [] is_a: CHEBI:33658 [Term] id: CHEBI:51326 name: vinylnaphthalene synonym: "ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10" RELATED FORMULA [ChEBI:] is_a: CHEBI:51324 [Term] id: CHEBI:51325 name: 2-vinylnaphthalene def: "A vinylnaphthalene that has formula C12H10." [] synonym: "2-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-vinylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C=Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KXYAVSFOJVUIHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:807353 "Gmelin Registry Number" xref: NIST Chemistry WebBook:827-54-3 "CAS Registry Number" xref: ChemIDplus:827-54-3 "CAS Registry Number" xref: Beilstein:2038190 "Beilstein Registry Number" is_a: CHEBI:51326 [Term] id: CHEBI:51327 name: 1-vinylnaphthalene def: "A vinylnaphthalene that has formula C12H10." [] synonym: "1-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-vinyl naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C=Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGDKDTUCAWDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:826-74-4 "CAS Registry Number" xref: Beilstein:1209477 "Beilstein Registry Number" xref: Gmelin:280429 "Gmelin Registry Number" xref: ChemIDplus:826-74-4 "CAS Registry Number" is_a: CHEBI:51326 [Term] id: CHEBI:33664 name: monocyclic hydrocarbon synonym: "monocyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] synonym: "monocyclic hydrocarbons" RELATED [ChEBI:] synonym: "monocyclic hydrocarbon" EXACT [ChEBI:] is_a: CHEBI:33663 [Term] id: CHEBI:33662 name: annulene def: "A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms." [] synonym: "annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "annulenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 [Term] id: CHEBI:47033 name: antiaromatic annulene synonym: "antiaromatic annulenes" RELATED [ChEBI:] is_a: CHEBI:33662 [Term] id: CHEBI:33657 name: cyclobuta-1,3-diene def: "An antiaromatic annulene that has formula C4H4." [] synonym: "cyclobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWEQKSVYKBUIIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1846716 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1120-53-2 "CAS Registry Number" xref: Gmelin:322920 "Gmelin Registry Number" is_a: CHEBI:47033 [Term] id: CHEBI:47034 name: [8]annulene def: "An antiaromatic annulene that is cyclooctane having four double bonds at positions 1, 3, 5 and 7." [] synonym: "1,3,5,7-cyclooctatetraene" RELATED [NIST Chemistry WebBook:] synonym: "cyclooctatetraene" RELATED [ChemIDplus:] synonym: "[8]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloocta-1,3,5,7-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C1=C/C=C\\C=C/C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDUIUFJBNGTBMD-BONZMOEMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:629-20-9 "CAS Registry Number" xref: NIST Chemistry WebBook:629-20-9 "CAS Registry Number" xref: Reaxys:1900855 "Reaxys Registry Number" is_a: CHEBI:47033 [Term] id: CHEBI:23453 name: cycloalkane def: "Saturated monocyclic hydrocarbons (with or without side chains)." [] synonym: "cycloparaffin" RELATED [ChEBI:] synonym: "cyclane" RELATED [ChEBI:] synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyklan" RELATED [ChEBI:] synonym: "cycloalkanes" RELATED [ChEBI:] synonym: "Zykloalkan" RELATED [ChEBI:] synonym: "Zykloparaffin" RELATED [ChEBI:] is_a: CHEBI:33654 is_a: CHEBI:33664 [Term] id: CHEBI:23452 name: cycloalkane antibiotic is_a: CHEBI:23453 relationship: has_role CHEBI:22309 [Term] id: CHEBI:29005 name: cyclohexane alt_id: CHEBI:4009 alt_id: CHEBI:23472 alt_id: CHEBI:41506 def: "An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon." [] synonym: "Cyclohexan" RELATED [ChemIDplus:] synonym: "hexamethylene" RELATED [NIST Chemistry WebBook:] synonym: "hexanaphthene" RELATED [NIST Chemistry WebBook:] synonym: "hexahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexane" EXACT [KEGG COMPOUND:] synonym: "CYCLOHEXANE" EXACT [PDBeChem:] synonym: "C6H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1662 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-82-7 "CAS Registry Number" xref: ChEMBL:116602 "ChEMBL COMPOUND" xref: Beilstein:1900225 "Beilstein Registry Number" xref: ChemIDplus:110-82-7 "CAS Registry Number" xref: KEGG COMPOUND:110-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C11249 "KEGG COMPOUND" xref: PDBeChem:CHX "PDBeChem" is_a: CHEBI:23453 relationship: has_role CHEBI:48355 [Term] id: CHEBI:30377 name: cyclobutane def: "A cycloalkane that has formula C4H8." [] synonym: "cyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "C1CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8/c1-2-4-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:287-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:287-23-0 "CAS Registry Number" xref: Gmelin:81684 "Gmelin Registry Number" xref: Beilstein:1900183 "Beilstein Registry Number" is_a: CHEBI:23453 [Term] id: CHEBI:31007 name: octafluorocyclobutane def: "A fluorocarbon that has formula C4F8." [] synonym: "Freon 318" RELATED [NIST Chemistry WebBook:] synonym: "octafluorocyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "Freon C 318" RELATED [NIST Chemistry WebBook:] synonym: "Freon C-318" RELATED [ChemIDplus:] synonym: "perfluorocyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2,2,3,3,4,4-octafluorocyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "C4F8" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" RELATED InChI [ChEBI:] synonym: "InChIKey=BCCOBQSFUDVTJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:115-25-3 "CAS Registry Number" xref: Beilstein:1909266 "Beilstein Registry Number" xref: Gmelin:131113 "Gmelin Registry Number" xref: ChemIDplus:115-25-3 "CAS Registry Number" xref: ChEMBL:598262 "ChEMBL COMPOUND" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:30377 [Term] id: CHEBI:23492 name: cyclopentane def: "A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes." [] synonym: "Zyklopentan" RELATED [ChEBI:] synonym: "pentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "ciclopentano" RELATED [ChEBI:] synonym: "Cyclopentan" RELATED [ChEBI:] synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10" RELATED FORMULA [ChEBI:] synonym: "C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1313 "Gmelin Registry Number" xref: CiteXplore:21598927 "PubMed citation" xref: Beilstein:1900195 "Beilstein Registry Number" xref: Reaxys:1900195 "Reaxys Registry Number" xref: NIST Chemistry WebBook:287-92-3 "CAS Registry Number" xref: Wikipedia:Cyclopentane "Wikipedia" xref: ChEMBL:894734 "ChEMBL COMPOUND" xref: ChemIDplus:287-92-3 "CAS Registry Number" is_a: CHEBI:23493 is_a: CHEBI:23453 relationship: has_role CHEBI:48355 [Term] id: CHEBI:37615 name: 1-heptyl-2-octylcyclopentane def: "A cyclopentane that has formula C20H40." [] synonym: "1-heptyl-2-octylcyclopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC1CCCC1CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2960533 "Beilstein Registry Number" is_a: CHEBI:23453 relationship: has_parent_hydride CHEBI:23492 is_a: CHEBI:23493 [Term] id: CHEBI:33022 name: prostane def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." [] synonym: "prostane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-PMACEKPBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:37615 [Term] id: CHEBI:33023 name: 8beta-prostane def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." [] synonym: "(1R,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "(8beta)-prostane" RELATED [ChemIDplus:] synonym: "8-isoprostane" RELATED [ChemIDplus:] synonym: "8beta-prostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-UXHICEINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:155976-51-5 "CAS Registry Number" is_a: CHEBI:37615 [Term] id: CHEBI:30365 name: cyclopropane def: "A cycloalkane that has formula C3H6." [] synonym: "cyclopropanum" RELATED [ChemIDplus:] synonym: "Cyclopropan" RELATED [ChEBI:] synonym: "trimethylene" RELATED [NIST Chemistry WebBook:] synonym: "ciclopropano" RELATED [ChEBI:] synonym: "cyclopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyklopropan" RELATED [ChEBI:] synonym: "C3H6" RELATED FORMULA [ChEBI:] synonym: "C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6/c1-2-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-19-4 "CAS Registry Number" xref: ChemIDplus:75-19-4 "CAS Registry Number" xref: Beilstein:605256 "Beilstein Registry Number" xref: ChEMBL:1260054 "ChEMBL COMPOUND" xref: Gmelin:635 "Gmelin Registry Number" is_a: CHEBI:23453 relationship: has_role CHEBI:38870 is_a: CHEBI:51454 [Term] id: CHEBI:33666 name: polycyclic hydrocarbon synonym: "polycyclic hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "polycyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33663 is_a: CHEBI:35294 [Term] id: CHEBI:35713 name: polycyclic alkane def: "A polycyclic saturated hydrocarbon." [] synonym: "polycycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "polycyclic alkanes" RELATED [ChEBI:] synonym: "von Baeyer hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33666 [Term] id: CHEBI:40519 name: adamantane alt_id: CHEBI:33183 alt_id: CHEBI:40514 def: "A polycyclic alkane that has formula C10H16." [] synonym: "Adamantan" RELATED [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "ADAMANTANE" EXACT [PDBeChem:] synonym: "C10H16" RELATED FORMULA [ChemIDplus:] synonym: "C1C2CC3CC1CC(C2)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORILYTVJVMAKLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793181 "ChEMBL COMPOUND" xref: ChemIDplus:281-23-2 "CAS Registry Number" xref: Beilstein:1901173 "Beilstein Registry Number" xref: Gmelin:26963 "Gmelin Registry Number" xref: NIST Chemistry WebBook:281-23-2 "CAS Registry Number" xref: PDBeChem:ADM "PDBeChem" is_a: CHEBI:51339 is_a: CHEBI:35713 [Term] id: CHEBI:47900 name: 1,3-dimethyladamantane def: "A polycyclic alkane that has formula C12H20." [] synonym: "1,3-dimethyladamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dimethyltricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C12H20" RELATED FORMULA [ChEBI:] synonym: "CC12CC3CC(C1)CC(C)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNOIUTVJRWADX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:702-79-4 "CAS Registry Number" xref: Beilstein:1849176 "Beilstein Registry Number" xref: NIST Chemistry WebBook:702-79-4 "CAS Registry Number" is_a: CHEBI:35713 relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:51339 [Term] id: CHEBI:39007 name: perfluoro-1,3-dimethyladamantane def: "A fluorocarbon that has formula C12F20." [] synonym: "bis(trifluoromethyl)tetradecafluoroadamantane" RELATED [ChemIDplus:] synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "F-1,3-dimethyladamantane" RELATED [ChEBI:] synonym: "fluoro-1,3-dimethyloadamantane" RELATED [ChemIDplus:] synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "FDMA" RELATED [ChEBI:] synonym: "F-1,3-DMA" RELATED [ChemIDplus:] synonym: "C12F20" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=LRMQIJUOLGKFKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2196156 "Beilstein Registry Number" xref: ChemIDplus:36481-20-6 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_functional_parent CHEBI:47900 [Term] id: CHEBI:22235 name: adamantanones relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:3992 is_a: CHEBI:51339 [Term] id: CHEBI:48581 name: idramantone alt_id: CHEBI:48580 alt_id: CHEBI:20579 def: "An adamantanone that has formula C10H14O2." [] synonym: "5-hydroxytricyclo[3.3.1.1(3,7)]decanone" RELATED [ChemIDplus:] synonym: "5-Hydroxy-2-adamantanone" RELATED [ChemIDplus:] synonym: "Kemantane" RELATED [ChemIDplus:] synonym: "5-hydroxyadamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "idramantone" RELATED INN [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBDEVBNMSLVKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20098-14-0 "CAS Registry Number" xref: ChEBI:c0607 "UM-BBD compID" is_a: CHEBI:22235 [Term] id: CHEBI:40611 name: adamantanone alt_id: CHEBI:40604 alt_id: CHEBI:22234 def: "A member of the adamantanones that has formula C10H14O." [] synonym: "ADAMANTANONE" EXACT [PDBeChem:] synonym: "adamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-adamantanone" RELATED [NIST Chemistry WebBook:] synonym: "tricyclo[3.3.1.1(3,7)]decan-2-one" RELATED [ChemIDplus:] synonym: "2-oxoadamantane" RELATED [NIST Chemistry WebBook:] synonym: "2-adamantone" RELATED [NIST Chemistry WebBook:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "O=C1C2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKFYARMMIESOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ADO "PDBeChem" xref: UM-BBD:c0604 "UM-BBD compID" xref: Gmelin:122962 "Gmelin Registry Number" xref: ChemIDplus:700-58-3 "CAS Registry Number" xref: ChemIDplus:1210235 "Beilstein Registry Number" xref: NIST Chemistry WebBook:700-58-3 "CAS Registry Number" is_a: CHEBI:22235 [Term] id: CHEBI:39002 name: perfluoroadamantane def: "A fluorocarbon that has formula C10F16." [] synonym: "hexadecafluoroadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "FA" RELATED [ChEBI:] synonym: "1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluorotricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "F-adamantane" RELATED [ChEBI:] synonym: "hexadecafluorotricyclo(3.3.1.1(3,7))decane" RELATED [ChemIDplus:] synonym: "C10F16" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=FRZFEPXEUZSBLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69064-33-1 "CAS Registry Number" xref: Beilstein:4573810 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:38824 [Term] id: CHEBI:39004 name: 1-methyladamantane def: "A polycyclic alkane that has formula C11H18." [] synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZUCFTVAWGRMTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:768-91-2 "CAS Registry Number" xref: Beilstein:1848696 "Beilstein Registry Number" xref: NIST Chemistry WebBook:768-91-2 "CAS Registry Number" is_a: CHEBI:35713 relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:51339 [Term] id: CHEBI:39003 name: perfluoro-1-methyladamantane def: "An adamantane that has formula C11F18." [] synonym: "Tricyclo(3.3.1.1(3,7))decane,1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "perfluoromethyladamantane" RELATED [ChEBI:] synonym: "FMA" RELATED [ChEBI:] synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=WKHMXCIUCCIPOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2315298 "Beilstein Registry Number" xref: ChemIDplus:60096-00-6 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_functional_parent CHEBI:39004 is_a: CHEBI:51339 [Term] id: CHEBI:33612 name: polyhedrane def: "A polycyclic hydrocarbon of the (CH)n formula having a skeleton corresponding to the regular or semiregular geometrical solid." [] synonym: "polyhedranes" EXACT IUPAC_NAME [IUPAC:] synonym: "polyhedrane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33640 is_a: CHEBI:35713 [Term] id: CHEBI:33014 name: cubane def: "A polyhedrane that has formula C8H8." [] synonym: "cubane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cuban" RELATED [ChEBI:] synonym: "pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane" RELATED [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C1C1C2C3C41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXWRERCHRDBNLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:277-10-1 "CAS Registry Number" xref: Gmelin:362982 "Gmelin Registry Number" xref: Beilstein:1901366 "Beilstein Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:33013 name: dodecahedrane def: "A polyhedrane that has formula C20H20." [] synonym: "(C20-Ih)[5]fullerane" EXACT IUPAC_NAME [IUPAC:] synonym: "undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane" RELATED [IUPAC:] synonym: "hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "dodecahedrane" EXACT [NIST Chemistry WebBook:] synonym: "C20H20" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOHPORRAEMMMCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1326921 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4493-23-6 "CAS Registry Number" xref: Beilstein:1880116 "Beilstein Registry Number" xref: ChemIDplus:4493-23-6 "CAS Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:36549 name: tetrahedrane def: "A polyhedrane that has formula C4H4." [] synonym: "tricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C12C3C1C23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4/c1-2-3(1)4(1)2/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJGIHZCEZAZPSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2035811 "Beilstein Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:36551 name: tetra-tert-butyltetrahedrane def: "A polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group." [] synonym: "1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] synonym: "tetra-tert-butyltetrahedrane" EXACT [NIST Chemistry WebBook:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHGFBLEMNQVKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:66809-06-1 "CAS Registry Number" xref: CiteXplore:11271519 "PubMed citation" xref: Beilstein:1934041 "Beilstein Registry Number" xref: Reaxys:1934041 "Reaxys Registry Number" xref: ChemIDplus:66809-06-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36549 is_a: CHEBI:35713 [Term] id: CHEBI:38223 name: diamantane def: "A polycyclic cage that has formula C14H20." [] synonym: "decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene" RELATED [ChemIDplus:] synonym: "pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "congressane" RELATED [ChemIDplus:] synonym: "diadamantane" RELATED [NIST Chemistry WebBook:] synonym: "C14H20" RELATED FORMULA [ChEBI:] synonym: "C1C2CC3C4CC5CC(C14)C(C2)C3C5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICQBHNGXDOVJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2292-79-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2292-79-7 "CAS Registry Number" xref: Beilstein:1904934 "Beilstein Registry Number" is_a: CHEBI:33640 is_a: CHEBI:35713 [Term] id: CHEBI:32904 name: twistane def: "A polycyclic alkane that has formula C10H16." [] synonym: "tricyclo[4.4.0.0(3,8)]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CC2CC3CCC2CC13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEVSQVUUXPSWPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1919499 "Beilstein Registry Number" xref: Beilstein:2232311 "Beilstein Registry Number" is_a: CHEBI:35713 [Term] id: CHEBI:51119 name: tricyclic hydrocarbon synonym: "tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33666 [Term] id: CHEBI:37089 name: ortho-fused tricyclic hydrocarbon synonym: "ortho-fused tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:35427 is_a: CHEBI:51119 [Term] id: CHEBI:51118 name: indacene synonym: "C12H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:46834 is_a: CHEBI:37089 [Term] id: CHEBI:33062 name: as-indacene def: "A member of the as-indacenes that has formula C12H8." [] synonym: "as-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2c3C=CC=c3ccc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNNXFYIMEYKHBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1782598 "Gmelin Registry Number" xref: Beilstein:2960023 "Beilstein Registry Number" is_a: CHEBI:51118 is_a: CHEBI:51126 [Term] id: CHEBI:33057 name: s-indacene def: "An indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement." [] synonym: "s-Indazen" RELATED [ChEBI:] synonym: "s-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2cc3=CC=Cc3cc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WEMQMWWWCBYPOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1782588 "Gmelin Registry Number" xref: Reaxys:1925810 "Reaxys Registry Number" xref: Beilstein:1925810 "Beilstein Registry Number" is_a: CHEBI:51118 is_a: CHEBI:51125 [Term] id: CHEBI:17251 name: pentalenene alt_id: CHEBI:58076 alt_id: CHEBI:25885 alt_id: CHEBI:7975 alt_id: CHEBI:14747 def: "An ortho-fused tricyclic hydrocarbon that has formula C15H24." [] synonym: "(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene" RELATED [IUBMB:] synonym: "(+)-pentalenene" RELATED [ChEBI:] synonym: "(1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "pentalenene" EXACT [UniProt:] synonym: "(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene" RELATED [ChEBI:] synonym: "Pentalenene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGIVIHRLDOVJLL-GUIRCDHDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3603613 "Reaxys Registry Number" xref: KEGG COMPOUND:73306-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C01841 "KEGG COMPOUND" is_a: CHEBI:35189 is_a: CHEBI:37089 [Term] id: CHEBI:51120 name: ortho- and peri-fused tricyclic hydrocarbon synonym: "ortho- and peri-fused tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:51119 [Term] id: CHEBI:62762 name: (+)-2-epi-prezizaene def: "A tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8." [] synonym: "(3R,3aS,6R,8aS)-3,8,8-trimethyl-7-methylideneoctahydro-1H-3a,6-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-2-epi-prezizaene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSYBMDOYOBTCL-OPQSFPLASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13069 "MetaCyc" xref: CiteXplore:20201526 "PubMed citation" xref: CiteXplore:20175559 "PubMed citation" xref: Reaxys:20236660 "Reaxys Registry Number" is_a: CHEBI:35189 is_a: CHEBI:51119 [Term] id: CHEBI:33665 name: aryne def: "An aryne is a hydrocarbon derived from an arene by abstraction of two hydrogen atoms from adjacent carbon atoms. Arynes are commonly represented with a formal triple bond." [] synonym: "arynes" EXACT IUPAC_NAME [IUPAC:] synonym: "aryne" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-didehydroarene" RELATED [IUPAC:] synonym: "arynes" RELATED [ChEBI:] is_a: CHEBI:33663 is_a: CHEBI:33659 [Term] id: CHEBI:33668 name: 1,2-didehydrobenzene def: "An aryne that has formula C6H4." [] synonym: "o-benzyne" RELATED [ChemIDplus:] synonym: "cyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzyne" RELATED [ChemIDplus:] synonym: "1,2-didehydrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyne" RELATED [NIST Chemistry WebBook:] synonym: "1,3-cyclohexadien-5-yne" RELATED [ChemIDplus:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "C1=CC#CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:277764 "Gmelin Registry Number" xref: ChemIDplus:462-80-6 "CAS Registry Number" xref: NIST Chemistry WebBook:462-80-6 "CAS Registry Number" xref: Beilstein:1071221 "Beilstein Registry Number" is_a: CHEBI:33667 is_a: CHEBI:33665 [Term] id: CHEBI:33826 name: 1-methoxycyclohexa-1,3-dien-5-yne def: "A benzyne that has formula C7H6O." [] synonym: "1-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=CC#C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWRBXCYMNIQNBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4369639 "Beilstein Registry Number" is_a: CHEBI:33667 relationship: has_parent_hydride CHEBI:33668 [Term] id: CHEBI:33831 name: 2-methoxycyclohexa-1,3-dien-5-yne def: "A benzyne that has formula C7H6O." [] synonym: "2-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC#CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJHVOUXZDQIOQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2960074 "Beilstein Registry Number" is_a: CHEBI:33667 relationship: has_parent_hydride CHEBI:33668 [Term] id: CHEBI:33667 name: benzyne def: "1,2-didehydrobenzene and its derivatives formed by substitution." [] synonym: "benzynes" RELATED [ChEBI:] synonym: "benzynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33665 [Term] id: CHEBI:51994 name: fulvalene def: "A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups." [] synonym: "fulvaleno" RELATED [IUPAC:] synonym: "Fulvalen" RELATED [ChEBI:] synonym: "bicyclopentadienylidene" RELATED [ChEBI:] synonym: "1,1'-bi[cylopentadienylidene]" RELATED [ChEBI:] synonym: "[5,5']bicyclopentadienylidene" RELATED [ChEBI:] synonym: "fulvalene" EXACT [IUPAC:] synonym: "1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "C10H8" RELATED FORMULA [ChEBI:] synonym: "C1=CC(C=C1)=C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEOSBIMHSUFHQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2037214 "Beilstein Registry Number" xref: Reaxys:2037214 "Reaxys Registry Number" xref: NIST Chemistry WebBook:91-12-3 "CAS Registry Number" xref: Wikipedia:Fulvalene "Wikipedia" xref: Gmelin:305994 "Gmelin Registry Number" is_a: CHEBI:51995 is_a: CHEBI:33663 [Term] id: CHEBI:61344 name: (S)-beta-macrocarpene def: "A sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer)." [] synonym: "(-)-beta-macrocarpene" RELATED [ChEBI:] synonym: "(1'S)-4',5,5-trimethyl-1,1'-bi(cyclohexane)-1,3'-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C1=CCCC(C)(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKRLNEMLMVJATK-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18524777 "PubMed citation" xref: Reaxys:10666844 "Reaxys Registry Number" xref: MetaCyc:CPD-12759 "MetaCyc" is_a: CHEBI:33663 is_a: CHEBI:35189 [Term] id: CHEBI:35186 name: terpene def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]." [] synonym: "Terpen" RELATED [ChEBI:] synonym: "terpenos" RELATED [IUPAC:] synonym: "terpene" EXACT [IUPAC:] synonym: "terpenes" RELATED [IUPAC:] synonym: "terpeno" RELATED [IUPAC:] synonym: "terpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 is_a: CHEBI:24913 [Term] id: CHEBI:35188 name: hemiterpene def: "A C5 terpene." [] synonym: "hemiterpenos" RELATED [IUPAC:] synonym: "hemiterpeno" RELATED [IUPAC:] synonym: "hemiterpenes" RELATED [IUPAC:] synonym: "Hemiterpen" RELATED [ChEBI:] synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:35187 name: monoterpene def: "A C10 terpene." [] synonym: "monoterpenes" RELATED [IUPAC:] synonym: "monoterpenos" RELATED [IUPAC:] synonym: "monoterpeno" RELATED [IUPAC:] synonym: "Monoterpen" RELATED [ChEBI:] synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:17221 name: myrcene alt_id: CHEBI:7052 alt_id: CHEBI:25452 alt_id: CHEBI:14635 def: "A monoterpene that has formula C10H16." [] synonym: "7-methyl-3-methylideneocta-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methyl-3-methyleneocta-1,6-diene" RELATED [IUBMB:] synonym: "beta-myrcene" RELATED [NIST Chemistry WebBook:] synonym: "7-methyl-3-methylene-1,6-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "Myrcene" EXACT [KEGG COMPOUND:] synonym: "beta-Myrcene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-35-3 "CAS Registry Number" xref: NIST Chemistry WebBook:123-35-3 "CAS Registry Number" xref: ChemIDplus:1719990 "Beilstein Registry Number" xref: ChEMBL:545591 "ChEMBL COMPOUND" xref: Gmelin:279258 "Gmelin Registry Number" xref: LIPID MAPS:LMPR0102010005 "LIPID MAPS instance" xref: KEGG COMPOUND:C06074 "KEGG COMPOUND" xref: KEGG COMPOUND:123-35-3 "CAS Registry Number" is_a: CHEBI:35187 relationship: has_role CHEBI:27311 [Term] id: CHEBI:22464 name: alpha-myrcene is_a: CHEBI:17221 [Term] id: CHEBI:22849 name: beta-myrcene is_a: CHEBI:17221 [Term] id: CHEBI:35661 name: car-3-ene def: "A monoterpene that has formula C10H16." [] synonym: "car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta-car-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "carene" RELATED [NIST Chemistry WebBook:] synonym: "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carene" RELATED [NIST Chemistry WebBook:] synonym: "Delta(3)-carene" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13466-78-9 "CAS Registry Number" xref: ChemIDplus:13466-78-9 "CAS Registry Number" xref: ChEMBL:545052 "ChEMBL COMPOUND" xref: ChemIDplus:1902766 "Beilstein Registry Number" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:35663 [Term] id: CHEBI:7 name: (+)-car-3-ene def: "A car-3-ene that has formula C10H16." [] synonym: "(+)-car-3-ene" EXACT [UniProt:] synonym: "(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(1S,6R)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(+)-Delta(3)-carene" RELATED [ChemIDplus:] synonym: "(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "(+)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "1alpha,6alpha-car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1902767 "Beilstein Registry Number" xref: ChemIDplus:498-15-7 "CAS Registry Number" xref: NIST Chemistry WebBook:498-15-7 "CAS Registry Number" xref: Gmelin:663435 "Gmelin Registry Number" xref: KEGG COMPOUND:498-15-7 "CAS Registry Number" xref: Beilstein:4229885 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102120021 "LIPID MAPS instance" xref: KEGG COMPOUND:C11382 "KEGG COMPOUND" is_a: CHEBI:35661 relationship: is_enantiomer_of CHEBI:3381 [Term] id: CHEBI:3381 name: (-)-car-3-ene def: "A car-3-ene that has formula C10H16." [] synonym: "Car-3-ene" RELATED [KEGG COMPOUND:] synonym: "(-)-Delta(3)-carene" RELATED [ChEBI:] synonym: "(-)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:20296-50-8 "CAS Registry Number" xref: Beilstein:2037862 "Beilstein Registry Number" xref: KEGG COMPOUND:C09839 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120015 "LIPID MAPS instance" is_a: CHEBI:35661 relationship: is_enantiomer_of CHEBI:7 [Term] id: CHEBI:15384 name: limonene alt_id: CHEBI:18466 alt_id: CHEBI:6463 alt_id: CHEBI:14506 def: "A monoterpene that has formula C10H16." [] synonym: "(+-)-(RS)-limonene" RELATED [IUBMB:] synonym: "p-mentha-1,8-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-p-menthadiene" RELATED [ChemIDplus:] synonym: "4-isopropenyl-1-methylcyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(+/-)-limonene" RELATED [ChEBI:] synonym: "Kautschin" RELATED [KEGG COMPOUND:] synonym: "Limonene" EXACT [KEGG COMPOUND:] synonym: "dl-Limonene" RELATED [KEGG COMPOUND:] synonym: "Cajeputene" RELATED [KEGG COMPOUND:] synonym: "Dipentene" RELATED [KEGG COMPOUND:] synonym: "limonene" EXACT [UniProt:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116655 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:138-86-3 "CAS Registry Number" xref: ChemIDplus:138-86-3 "CAS Registry Number" xref: ChEBI:c0626 "UM-BBD compID" xref: KEGG COMPOUND:138-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C06078 "KEGG COMPOUND" xref: KEGG COMPOUND:7705-14-8 "CAS Registry Number" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:25040 name: limonene monoterpenoid synonym: "limonene monoterpenoids" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:15384 is_a: CHEBI:25186 [Term] id: CHEBI:18515 name: (1S,2S,4R)-limonene-1,2-diol def: "A limonene-1,2-diol that has formula C10H18O2." [] synonym: "(1S,2S,4R)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-UTLUCORTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" xref: ChEBI:c0673 "UM-BBD compID" xref: LIPID MAPS:LMPR0102090016 "LIPID MAPS instance" xref: Beilstein:2325340 "Beilstein Registry Number" is_a: CHEBI:25040 is_a: CHEBI:17219 relationship: is_enantiomer_of CHEBI:50244 [Term] id: CHEBI:16431 name: limonene 1,2-epoxide alt_id: CHEBI:14508 def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "1,2-epoxylimonene" RELATED [ChemIDplus:] synonym: "1,2-epoxy-p-menth-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [NIST Chemistry WebBook:] synonym: "limonene 1,2-epoxide" EXACT [NIST Chemistry WebBook:] synonym: "limonene 1,2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)OC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1195-92-2 "CAS Registry Number" xref: Beilstein:111814 "Beilstein Registry Number" xref: ChemIDplus:1195-92-2 "CAS Registry Number" is_a: CHEBI:25040 [Term] id: CHEBI:35672 name: (4R)-limonene 1,2-epoxide alt_id: CHEBI:6465 alt_id: CHEBI:18577 def: "The (R)-enantiomer of limonene 1,2-epoxide." [] synonym: "Limonene oxide" RELATED [KEGG COMPOUND:] synonym: "1,2-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] synonym: "(4R)-Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] synonym: "(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC2(C)OC2C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-XNWIYYODSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16780354 "PubMed citation" xref: LIPID MAPS:LMPR0102090015 "LIPID MAPS instance" xref: KEGG COMPOUND:C07271 "KEGG COMPOUND" xref: KEGG COMPOUND:1195-92-2 "CAS Registry Number" xref: ChEBI:c0672 "UM-BBD compID" is_a: CHEBI:16431 relationship: has_parent_hydride CHEBI:15382 [Term] id: CHEBI:43812 name: (4R)-limonene 1alpha,2alpha-epoxide alt_id: CHEBI:43811 alt_id: CHEBI:35667 def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." [] synonym: "D-LIMONENE 1,2-EPOXIDE" RELATED [PDBeChem:] synonym: "(+)-trans-limonene oxide" RELATED [ChemIDplus:] synonym: "(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,2alpha-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [PDBeChem:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LEO "PDBeChem" xref: Beilstein:80940 "Beilstein Registry Number" xref: ChemIDplus:6909-30-4 "CAS Registry Number" is_a: CHEBI:35672 [Term] id: CHEBI:35669 name: (4R)-limonene 1beta,2beta-epoxide def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." [] synonym: "(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,2beta-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4680-24-4 "CAS Registry Number" xref: Beilstein:80941 "Beilstein Registry Number" is_a: CHEBI:35672 [Term] id: CHEBI:15420 name: perillyl alcohol alt_id: CHEBI:8022 alt_id: CHEBI:14772 alt_id: CHEBI:18496 def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "Perillol" RELATED [ChemIDplus:] synonym: "Isocarveol" RELATED [ChemIDplus:] synonym: "Perilla alcohol" RELATED [ChemIDplus:] synonym: "p-Mentha-1,8-dien-7-ol" RELATED [ChemIDplus:] synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [ChemIDplus:] synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [ChemIDplus:] synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:536-59-4 "CAS Registry Number" xref: ChEMBL:548439 "ChEMBL COMPOUND" is_a: CHEBI:25040 [Term] id: CHEBI:10782 name: (-)-perillyl alcohol def: "A perillyl alcohol that has formula C10H16O." [] synonym: "Perillyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(4S)-perillyl alcohol" RELATED [UniProt:] synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTYTMIUWGWIMO-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090008 "LIPID MAPS instance" xref: ChEMBL:498942 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02452 "KEGG COMPOUND" xref: KEGG COMPOUND:536-59-4 "CAS Registry Number" is_a: CHEBI:15420 [Term] id: CHEBI:17219 name: limonene-1,2-diol alt_id: CHEBI:14507 alt_id: CHEBI:6464 def: "A limonene monoterpenoid that has formula C10H18O2." [] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" RELATED [ChemIDplus:] synonym: "1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-" RELATED [ChemIDplus:] synonym: "p-Menth-8(9)-ene-1,2-diol" RELATED [ChemIDplus:] synonym: "Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)(O)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1946-00-5 "CAS Registry Number" xref: Beilstein:2553629 "Beilstein Registry Number" xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:15384 is_a: CHEBI:25040 [Term] id: CHEBI:50244 name: (1R,2R,4S)-limonene-1,2-diol def: "A limonene-1,2-diol that has formula C10H18O2." [] synonym: "(1R,2R,4S)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1R,2R,4S)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3195724 "Beilstein Registry Number" is_a: CHEBI:17219 relationship: is_enantiomer_of CHEBI:18515 [Term] id: CHEBI:23046 name: carveol def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "5-Isopropenyl-2-methyl-2-cyclohexen-1-ol" RELATED [ChemIDplus:] synonym: "p-Mentha-6,8-dien-2-ol" RELATED [ChemIDplus:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Mentha-1,8-dien-6-ol" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=C)C1CC=C(C)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:909113 "ChEMBL COMPOUND" xref: ChemIDplus:99-48-9 "CAS Registry Number" xref: Beilstein:1861032 "Beilstein Registry Number" relationship: has_role CHEBI:27311 is_a: CHEBI:25040 [Term] id: CHEBI:15389 name: (-)-trans-carveol alt_id: CHEBI:133 alt_id: CHEBI:10769 alt_id: CHEBI:18497 def: "A carveol that has formula C10H16O." [] synonym: "(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(4R,6S)-trans-carveol" RELATED [ChEBI:] synonym: "(4R,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090005 "LIPID MAPS instance" xref: ChemIDplus:2102-58-1 "CAS Registry Number" xref: Beilstein:2206715 "Beilstein Registry Number" xref: KEGG COMPOUND:C00964 "KEGG COMPOUND" xref: ChEBI:c0628 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:15388 is_a: CHEBI:23046 [Term] id: CHEBI:15388 name: (+)-trans-carveol alt_id: CHEBI:59 alt_id: CHEBI:10753 def: "A carveol that has formula C10H16O." [] synonym: "(1R,5S)-carveol" RELATED [UniProt:] synonym: "(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6R)-trans-Carveol" RELATED [KEGG COMPOUND:] synonym: "(+)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206717 "Beilstein Registry Number" xref: KEGG COMPOUND:C11409 "KEGG COMPOUND" is_a: CHEBI:23046 relationship: is_enantiomer_of CHEBI:15389 [Term] id: CHEBI:232 name: (+)-cis-carveol def: "A carveol that has formula C10H16O." [] synonym: "(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6S)-cis-Carveol" RELATED [KEGG COMPOUND:] synonym: "(+)-(4S,6S)-cis-carveol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206716 "Beilstein Registry Number" xref: KEGG COMPOUND:C11408 "KEGG COMPOUND" is_a: CHEBI:23046 relationship: is_enantiomer_of CHEBI:227 [Term] id: CHEBI:227 name: (-)-cis-carveol def: "A carveol that has formula C10H16O." [] synonym: "(4R,6R)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(4R,6R)-cis-carveol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042973 "Beilstein Registry Number" xref: KEGG COMPOUND:C11395 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090030 "LIPID MAPS instance" is_a: CHEBI:23046 relationship: is_enantiomer_of CHEBI:232 [Term] id: CHEBI:50246 name: 1-hydroxylimonen-2-one alt_id: CHEBI:64233 def: "A limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5." [] synonym: "2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone" RELATED [KEGG COMPOUND:] synonym: "1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxymenth-8-en-2-one" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C18019 "KEGG COMPOUND" xref: Beilstein:6288974 "Beilstein Registry Number" xref: Reaxys:6288974 "Reaxys Registry Number" xref: MetaCyc:1-Hydroxy-2-oxolimonenes "MetaCyc" is_a: CHEBI:25040 is_a: CHEBI:52396 [Term] id: CHEBI:38249 name: (1S,4R)-1-hydroxylimonen-2-one alt_id: CHEBI:29456 alt_id: CHEBI:18517 def: "An optically active form of 1-hydroxylimonen-2-one having (1S,4R)-configuration." [] synonym: "(1S,4R)-1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-1-Hydroxy-2-oxolimonene" RELATED [KEGG COMPOUND:] synonym: "(2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19930775 "Reaxys Registry Number" xref: LIPID MAPS:LMPR0102090042 "LIPID MAPS instance" xref: KEGG COMPOUND:C11937 "KEGG COMPOUND" xref: KEGG COMPOUND:24047-74-3 "CAS Registry Number" xref: UM-BBD:24047-74-3 "CAS Registry Number" xref: ChEBI:c0674 "UM-BBD compID" is_a: CHEBI:50246 relationship: is_enantiomer_of CHEBI:50245 [Term] id: CHEBI:50245 name: (1R,4S)-1-hydroxylimonen-2-one def: "An optically active form of 1-hydroxylimonen-2-one having (1R,4S)-configuration." [] synonym: "(2R,5S)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-1-hydroxymenth-8-en-2-one" RELATED [ChEBI:] synonym: "(1R,4S)-1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-1-hydroxy-2-oxolimonene" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10058 "MetaCyc" is_a: CHEBI:50246 relationship: is_enantiomer_of CHEBI:38249 [Term] id: CHEBI:15382 name: (4R)-limonene alt_id: CHEBI:10748 alt_id: CHEBI:18433 alt_id: CHEBI:10749 alt_id: CHEBI:27 def: "An optically active form of limonene having (4R)-configuration." [] synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "D-limonene" RELATED [NIST Chemistry WebBook:] synonym: "D-(+)-limonene" RELATED [NIST Chemistry WebBook:] synonym: "(4R)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(R)-4-isopropenyl-1-methyl-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "(4R)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "d-limonene" RELATED [ChemIDplus:] synonym: "(R)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "D-Limonen" RELATED [ChEBI:] synonym: "4betaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "(R)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "(+)-4-isopropenyl-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "(R)-(+)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "(+)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-(R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-(4R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:363573 "Gmelin Registry Number" xref: ChEMBL:545048 "ChEMBL COMPOUND" xref: Beilstein:2204754 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090013 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5989-27-5 "CAS Registry Number" xref: Reaxys:2204754 "Reaxys Registry Number" xref: ChemIDplus:5989-27-5 "CAS Registry Number" xref: ChEBI:c0685 "UM-BBD compID" xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C06099 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15383 is_a: CHEBI:15384 [Term] id: CHEBI:15383 name: (4S)-limonene alt_id: CHEBI:10778 alt_id: CHEBI:97 alt_id: CHEBI:10765 alt_id: CHEBI:18468 alt_id: CHEBI:10766 def: "An optically active form of limonene having (4S)-configuration." [] synonym: "4alphaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "(4S)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "(S)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "L-Limonen" RELATED [ChEBI:] synonym: "(S)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(-)-(S)-limonene" RELATED [IUBMB:] synonym: "(S)-(-)-p-mentha-1,8-diene" RELATED [NIST Chemistry WebBook:] synonym: "L-limonene" RELATED [NIST Chemistry WebBook:] synonym: "(4S)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(4S)-limonene" EXACT [UniProt:] synonym: "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(4S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5989-54-8 "CAS Registry Number" xref: Beilstein:2323991 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090002 "LIPID MAPS instance" xref: Gmelin:363574 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5989-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C00521 "KEGG COMPOUND" xref: ChemIDplus:5989-54-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:15382 is_a: CHEBI:15384 [Term] id: CHEBI:59102 name: (7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene def: "The spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one." [] synonym: "(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC=C(C)C2(CO2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h4,10H,1,5-7H2,2-3H3/t10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXVYPQNECMQFAA-NFJWQWPMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4665231 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:15383 [Term] id: CHEBI:59103 name: (4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane def: "A bicyclic epoxide derived from (4S)-limonene." [] synonym: "(S)-5-isopropenyl-2-methyl-2,3-epoxycyclohexenone" RELATED [ChEBI:] synonym: "(4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC2OC2(C)C(=C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16O/c1-7(2)9-5-8(3)11(4)10(6-9)12-11/h9-10H,1,3,5-6H2,2,4H3/t9-,10?,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGTDBQOZSXDUKZ-WHXUTIOJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16780354 "PubMed citation" xref: Beilstein:10428978 "Beilstein Registry Number" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:15383 [Term] id: CHEBI:35783 name: bornane def: "A monoterpene that has formula C10H18." [] synonym: "camphane" RELATED [ChemIDplus:] synonym: "bornylane" RELATED [NIST Chemistry WebBook:] synonym: "bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(C)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWYHVAWEKZDPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:464-15-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120000 "LIPID MAPS instance" xref: ChemIDplus:464-15-3 "CAS Registry Number" xref: Beilstein:1900804 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102120026 "LIPID MAPS instance" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:41341 name: 1beta,4beta-bornane alt_id: CHEBI:41338 alt_id: CHEBI:35787 def: "A bornane that has formula C10H18." [] synonym: "CAMPHANE" RELATED [PDBeChem:] synonym: "(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4beta-bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@](C)(CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWYHVAWEKZDPP-WAAGHKOSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CAE "PDBeChem" xref: Beilstein:1919081 "Beilstein Registry Number" is_a: CHEBI:35783 [Term] id: CHEBI:22912 name: bornane monoterpenoid synonym: "bornane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35783 [Term] id: CHEBI:25590 name: norbornane monoterpenoid synonym: "norbornane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:22912 [Term] id: CHEBI:28093 name: borneol alt_id: CHEBI:22913 alt_id: CHEBI:3150 def: "A bornane monoterpenoid that has formula C10H18O." [] synonym: "endo-2-bornanol" RELATED [NIST Chemistry WebBook:] synonym: "Sumatra camphor" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-camphanol" RELATED [NIST Chemistry WebBook:] synonym: "bornyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "Borneo camphor" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-hydroxycamphane" RELATED [NIST Chemistry WebBook:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Borneol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:185292 "Gmelin Registry Number" xref: ChEMBL:725082 "ChEMBL COMPOUND" xref: ChemIDplus:507-70-0 "CAS Registry Number" xref: NIST Chemistry WebBook:507-70-0 "CAS Registry Number" xref: Beilstein:1903042 "Beilstein Registry Number" xref: KEGG COMPOUND:C01411 "KEGG COMPOUND" xref: KEGG COMPOUND:507-70-0 "CAS Registry Number" is_a: CHEBI:22912 relationship: has_role CHEBI:27311 [Term] id: CHEBI:15393 name: (+)-borneol alt_id: CHEBI:10756 alt_id: CHEBI:18440 alt_id: CHEBI:14 def: "A borneol that has formula C10H18O." [] synonym: "D-borneol" RELATED [ChemIDplus:] synonym: "d-borneol" RELATED [ChemIDplus:] synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,4R)-borneol" RELATED [ChemIDplus:] synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [ChemIDplus:] synonym: "endo-2-Bornanol" RELATED [KEGG COMPOUND:] synonym: "Borneocamphor" RELATED [KEGG COMPOUND:] synonym: "Sumatra camphor" RELATED [KEGG COMPOUND:] synonym: "d-Borneol" RELATED [KEGG COMPOUND:] synonym: "(+)-Borneol" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,4R)-(+)-Borneol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-WEDXCCLWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:464-43-7 "CAS Registry Number" xref: Beilstein:2038056 "Beilstein Registry Number" xref: ChEMBL:545022 "ChEMBL COMPOUND" xref: KEGG COMPOUND:464-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C01765 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15394 is_a: CHEBI:28093 [Term] id: CHEBI:15394 name: (-)-borneol alt_id: CHEBI:10773 alt_id: CHEBI:18478 alt_id: CHEBI:83 def: "A borneol that has formula C10H18O." [] synonym: "l-borneol" RELATED [ChemIDplus:] synonym: "(1S,2R,4S)-(-)-borneol" RELATED [NIST Chemistry WebBook:] synonym: "L-borneol" RELATED [NIST Chemistry WebBook:] synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2R,4S)-borneol" RELATED [UniProt:] synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4S)-(-)-Borneol" RELATED [KEGG COMPOUND:] synonym: "L-Borneol" RELATED [KEGG COMPOUND:] synonym: "(-)-Borneol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:464-45-9 "CAS Registry Number" xref: Beilstein:3587558 "Beilstein Registry Number" xref: Beilstein:2038053 "Beilstein Registry Number" xref: ChemIDplus:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C01766 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15393 is_a: CHEBI:28093 [Term] id: CHEBI:36775 name: bornane-2,5-dione def: "A bornane monoterpenoid that has formula C10H14O2." [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diketocamphane" RELATED [UM-BBD:] synonym: "bornane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxocamphane" RELATED [UM-BBD:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(=O)C1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0409 "UM-BBD compID" xref: LIPID MAPS:LMPR0102120008 "LIPID MAPS instance" xref: ChemIDplus:4230-32-4 "CAS Registry Number" xref: Beilstein:1939221 "Beilstein Registry Number" is_a: CHEBI:22912 [Term] id: CHEBI:15392 name: (1R)-bornane-2,5-dione alt_id: CHEBI:19384 alt_id: CHEBI:10755 alt_id: CHEBI:18439 alt_id: CHEBI:13 def: "A bornane-2,5-dione that has formula C10H14O2." [] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Bornane-2,5-dione" RELATED [KEGG COMPOUND:] synonym: "2,5-Diketocamphane" RELATED [KEGG COMPOUND:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-WKEGUHRASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3196616 "Beilstein Registry Number" xref: KEGG COMPOUND:C03037 "KEGG COMPOUND" is_a: CHEBI:36775 relationship: is_enantiomer_of CHEBI:36776 [Term] id: CHEBI:36776 name: (1S)-bornane-2,5-dione def: "A bornane-2,5-dione that has formula C10H14O2." [] synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-LHLIQPBNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2613412 "Beilstein Registry Number" is_a: CHEBI:36775 relationship: is_enantiomer_of CHEBI:15392 [Term] id: CHEBI:34607 name: bornane-2,3-dione def: "A bornane monoterpenoid that has formula C10H14O2." [] synonym: "Camphorquinone" RELATED [KEGG COMPOUND:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "camphoquinone" RELATED [NIST Chemistry WebBook:] synonym: "camphor quinone" RELATED [ChemIDplus:] synonym: "bornane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bornanedione" RELATED [NIST Chemistry WebBook:] synonym: "camphoroquinone" RELATED [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:465-29-2 "CAS Registry Number" xref: Gmelin:482102 "Gmelin Registry Number" xref: ChEMBL:190238 "ChEMBL COMPOUND" xref: ChemIDplus:10373-78-1 "CAS Registry Number" xref: NIST Chemistry WebBook:465-29-2 "CAS Registry Number" xref: KEGG COMPOUND:C14515 "KEGG COMPOUND" xref: Beilstein:1909463 "Beilstein Registry Number" is_a: CHEBI:22912 [Term] id: CHEBI:36777 name: (1S)-bornane-2,3-dione def: "A bornane-2,3-dione that has formula C10H14O2." [] synonym: "(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-QUBYGPBYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2767-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2767-84-2 "CAS Registry Number" xref: Beilstein:2613999 "Beilstein Registry Number" xref: Beilstein:3649450 "Beilstein Registry Number" is_a: CHEBI:34607 relationship: is_enantiomer_of CHEBI:36778 [Term] id: CHEBI:36778 name: (1R)-bornane-2,3-dione def: "A bornane-2,3-dione that has formula C10H14O2." [] synonym: "(1R)-(-)-camphorquinone" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-LDWIPMOCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3649451 "Beilstein Registry Number" xref: Gmelin:1006674 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10334-26-6 "CAS Registry Number" xref: Beilstein:2327696 "Beilstein Registry Number" is_a: CHEBI:34607 relationship: is_enantiomer_of CHEBI:36777 [Term] id: CHEBI:61987 name: 2-methylisoborneol def: "An bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer)." [] synonym: "MIB" RELATED [ChEBI:] synonym: "2-methylisoborneol" EXACT [UniProt:] synonym: "(1R-exo)-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol" RELATED [ChEBI:] synonym: "(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "exo-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol" RELATED [ChemIDplus:] synonym: "C11H20O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFYXNXGVLGKVCJ-FBIMIBRVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2552192 "Reaxys Registry Number" xref: CiteXplore:17304845 "PubMed citation" xref: CiteXplore:18492804 "PubMed citation" xref: CiteXplore:17899580 "PubMed citation" xref: ChemIDplus:2371-42-8 "CAS Registry Number" xref: CiteXplore:21174459 "PubMed citation" xref: CiteXplore:20473805 "PubMed citation" xref: CiteXplore:18563898 "PubMed citation" xref: CiteXplore:10441633 "PubMed citation" xref: CiteXplore:20050547 "PubMed citation" xref: CiteXplore:21339960 "PubMed citation" xref: NIST Chemistry WebBook:2371-42-8 "CAS Registry Number" xref: CiteXplore:16084557 "PubMed citation" xref: CiteXplore:16347753 "PubMed citation" is_a: CHEBI:22912 is_a: CHEBI:35990 [Term] id: CHEBI:64893 name: bornane-2,6-dione def: "A diketone that is bornane bearing two oxo substituents at positions 2 and 6." [] synonym: "bornane-2,6-dione" EXACT [UniProt:] synonym: "2,6-dioxobornane" RELATED [ChEBI:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-diketobornane" RELATED [ChEBI:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(=O)C1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEVUTCFZAQRKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1935-17-7 "CAS Registry Number" xref: SUBMITTER:11278926 "PubMed citation" xref: Reaxys:7267639 "Reaxys Registry Number" xref: SUBMITTER:CPD-14304 "MetaCyc" xref: Reaxys:1943384 "Reaxys Registry Number" is_a: CHEBI:46640 relationship: has_parent_hydride CHEBI:35783 [Term] id: CHEBI:35663 name: carane def: "A monoterpene that has formula C10H18." [] synonym: "3,7,7-trimethylbicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "carane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWRHOYDPVJPXMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:554-59-6 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120028 "LIPID MAPS instance" xref: ChemIDplus:554-59-6 "CAS Registry Number" xref: Beilstein:2496763 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:36611 name: fenchane def: "A monoterpene that has formula C10H18." [] synonym: "fenchane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,3-trimethylbicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC2(C)CCC1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HINAOCRDJFBYGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102120027 "LIPID MAPS instance" is_a: CHEBI:35187 is_a: CHEBI:35662 is_a: CHEBI:36785 [Term] id: CHEBI:36739 name: fenchane monoterpenoid synonym: "fenchane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:36611 [Term] id: CHEBI:15405 name: (-)-endo-fenchol alt_id: CHEBI:10768 alt_id: CHEBI:18482 alt_id: CHEBI:131 def: "A fenchane monoterpenoid that has formula C10H18O." [] synonym: "(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol" RELATED [JCBN:] synonym: "(1S,2S,4R)-endo-fenchol" RELATED [UniProt:] synonym: "(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-fenchyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "endo-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "endo-alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "1,3,3-trimethyl-2-norbornanol" RELATED [ChEBI:] synonym: "Fenchyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(-)-endo-Fenchol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAIHUHQCLTYTSF-MRTMQBJTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2038083 "Beilstein Registry Number" xref: Gmelin:2094057 "Gmelin Registry Number" xref: NIST Chemistry WebBook:512-13-0 "CAS Registry Number" xref: Beilstein:3648192 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102120005 "LIPID MAPS instance" xref: ChemIDplus:512-13-0 "CAS Registry Number" xref: KEGG COMPOUND:1632-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C02344 "KEGG COMPOUND" is_a: CHEBI:36739 [Term] id: CHEBI:28258 name: vomifoliol alt_id: CHEBI:69 alt_id: CHEBI:18464 alt_id: CHEBI:11087 def: "A fenchane monoterpenoid that has formula C13H20O3." [] synonym: "4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionol" RELATED [ChEBI:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04166 "KEGG COMPOUND" xref: Beilstein:2331902 "Beilstein Registry Number" is_a: CHEBI:36739 [Term] id: CHEBI:49156 name: (6S)-vomifoliol def: "A vomifoliol that has formula C13H20O3." [] synonym: "(4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZKQKWALRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7688381 "Beilstein Registry Number" is_a: CHEBI:28258 [Term] id: CHEBI:49164 name: (6S,9R)-vomifoliol alt_id: CHEBI:10020 alt_id: CHEBI:49157 def: "A (6S)-vomifoliol that has formula C13H20O3." [] synonym: "(6S,9R)-vomifoliol" EXACT [UniProt:] synonym: "Vomifoliol" RELATED [KEGG COMPOUND:] synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-KOIHBYQTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:603182 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01760 "KEGG COMPOUND" xref: KEGG COMPOUND:23526-45-6 "CAS Registry Number" xref: Beilstein:1877674 "Beilstein Registry Number" is_a: CHEBI:49156 relationship: is_enantiomer_of CHEBI:49160 [Term] id: CHEBI:49158 name: (6S,9S)-vomifoliol def: "A (6S)-vomifoliol that has formula C13H20O3." [] synonym: "(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZOLRFCATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2331903 "Beilstein Registry Number" is_a: CHEBI:49156 relationship: is_enantiomer_of CHEBI:49162 [Term] id: CHEBI:49161 name: (6R)-vomifoliol def: "A vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-LWRBJFJMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28258 [Term] id: CHEBI:49160 name: (6R,9S)-vomifoliol def: "A (6R)-vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-BXQPDHIASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2617867 "Beilstein Registry Number" is_a: CHEBI:49161 relationship: is_enantiomer_of CHEBI:49164 [Term] id: CHEBI:49162 name: (6R,9R)-vomifoliol def: "A (6R)-vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZWXQHPBJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10076947 "Beilstein Registry Number" is_a: CHEBI:49161 relationship: is_enantiomer_of CHEBI:49158 [Term] id: CHEBI:18429 name: dehydrovomifoliol alt_id: CHEBI:70 alt_id: CHEBI:18465 alt_id: CHEBI:11088 def: "A fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4." [] synonym: "(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione" RELATED [JCBN:] synonym: "4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionone" RELATED [KEGG COMPOUND:] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04223 "KEGG COMPOUND" xref: Beilstein:2050826 "Beilstein Registry Number" is_a: CHEBI:36739 is_a: CHEBI:51689 [Term] id: CHEBI:4372 name: (6S)-dehydrovomifoliol def: "A dehydrovomifoliol that has S-configuration at the chiral centre." [] synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydrovomifoliol" RELATED [KEGG COMPOUND:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-URWSZGRFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:546631 "ChEMBL COMPOUND" xref: KEGG COMPOUND:15764-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C02533 "KEGG COMPOUND" xref: Beilstein:2050827 "Beilstein Registry Number" is_a: CHEBI:18429 relationship: is_enantiomer_of CHEBI:49177 [Term] id: CHEBI:49177 name: (6R)-dehydrovomifoliol def: "A dehydrovomifoliol that has R-configuration at the chiral centre." [] synonym: "(4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "(-)-dehydrovomifoliol" RELATED [ChEBI:] synonym: "(6R)-dehydrovomifoliol" EXACT [UniProt:] synonym: "C13H18O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-GFUIURDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4415879 "Beilstein Registry Number" xref: Reaxys:4415879 "Reaxys Registry Number" is_a: CHEBI:18429 relationship: is_enantiomer_of CHEBI:4372 [Term] id: CHEBI:4999 name: fenchone def: "A carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group." [] synonym: "1,3,3-trimethyl-2-norcamphanone" RELATED [ChemIDplus:] synonym: "Fenchone" EXACT [KEGG COMPOUND:] synonym: "1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "1,3,3-trimethyl-2-norbornanone" RELATED [ChemIDplus:] synonym: "fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1195-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1195-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" xref: Wikipedia:Fenchone "Wikipedia" xref: ChemIDplus:1195-79-5 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120016 "LIPID MAPS instance" is_a: CHEBI:36739 is_a: CHEBI:36130 is_a: CHEBI:36785 [Term] id: CHEBI:36612 name: (1R,4S)-fenchone def: "A fenchone that has 1R,4S stereochemistry." [] synonym: "(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1R,4S)-(-)-fenchone" RELATED [ChEBI:] synonym: "(1R)-fenchone" RELATED [ChEBI:] synonym: "(-)-fenchone" RELATED [ChEBI:] synonym: "(1R,4S)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-(-)-fenchone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" xref: Reaxys:2042710 "Reaxys Registry Number" xref: ChemIDplus:7787-20-4 "CAS Registry Number" is_a: CHEBI:4999 relationship: is_enantiomer_of CHEBI:165 [Term] id: CHEBI:165 name: (1S,4R)-fenchone alt_id: CHEBI:63901 def: "A fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods." [] synonym: "(1S,4R)-(+)-fenchone" RELATED [ChEBI:] synonym: "(1S,4R)-(+)-2-fenchanone" RELATED [ChEBI:] synonym: "(1S)-fenchone" RELATED [ChEBI:] synonym: "(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-fenchan-2-one" RELATED [ChEBI:] synonym: "(1S,4R)-2-fenchanone" RELATED [ChEBI:] synonym: "(1S,4R)-(+)-fenchan-2-one" RELATED [ChEBI:] synonym: "(+)-2-fenchanone" RELATED [ChEBI:] synonym: "(1S,4R)-fenchan-2-one" RELATED [ChEBI:] synonym: "(+)-fenchone" RELATED [ChemIDplus:] synonym: "(1S)-(+)-fenchone" RELATED [ChEBI:] synonym: "d-fenchone" RELATED [ChemIDplus:] synonym: "(1S,4R)-fenchone" EXACT [UniProt:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-XCBNKYQSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11387 "KEGG COMPOUND" xref: Reaxys:2206555 "Reaxys Registry Number" xref: ChemIDplus:4695-62-9 "CAS Registry Number" is_a: CHEBI:4999 relationship: is_enantiomer_of CHEBI:36612 [Term] id: CHEBI:25826 name: p-menthane def: "A monoterpene that has formula C10H20." [] synonym: "1-methyl-4-(1-methylethyl)-cyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Menthan" RELATED [ChEBI:] synonym: "para-menthane" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methylcyclohexane" RELATED [ChemIDplus:] synonym: "p-menthane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFJYNSNXFXLKNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-82-1 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090000 "LIPID MAPS instance" xref: Beilstein:1900617 "Beilstein Registry Number" xref: NIST Chemistry WebBook:99-82-1 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:25186 name: p-menthane monoterpenoid synonym: "p-menthane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:25187 name: p-menthan-3-ol is_a: CHEBI:25186 relationship: has_role CHEBI:27311 [Term] id: CHEBI:18451 name: neoisomenthol def: "A p-menthan-3-ol that has formula C10H20O." [] synonym: "(1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,3,cis-1,4-menthol" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-neomenthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC(C)[C@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:491-02-1 "CAS Registry Number" xref: ChemIDplus:491-02-1 "CAS Registry Number" is_a: CHEBI:25187 [Term] id: CHEBI:15402 name: (+)-neomenthol alt_id: CHEBI:10763 alt_id: CHEBI:18452 alt_id: CHEBI:34 def: "A p-menthan-3-ol that has formula C10H20O." [] synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Neomenthol" EXACT [KEGG COMPOUND:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090003 "LIPID MAPS instance" xref: KEGG COMPOUND:2216-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C00553 "KEGG COMPOUND" is_a: CHEBI:25187 [Term] id: CHEBI:27934 name: (+)-neomenthyl beta-D-glucoside alt_id: CHEBI:35 alt_id: CHEBI:18453 def: "A beta-D-glucoside that has formula C16H30O6." [] synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Neomenthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZSDZJZIZBGBON-YRDUFCKGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:85787 "Beilstein Registry Number" xref: KEGG COMPOUND:C04165 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15402 is_a: CHEBI:22798 [Term] id: CHEBI:15409 name: (-)-menthol alt_id: CHEBI:101 alt_id: CHEBI:10779 alt_id: CHEBI:18493 def: "A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry." [] synonym: "levomentholum" RELATED INN [ChEBI:] synonym: "(1R,3R,4S)-(-)-menthol" RELATED [NIST Chemistry WebBook:] synonym: "levomenthol" RELATED INN [ChemIDplus:] synonym: "(-)-(1R,3R,4S)-menthol" RELATED [ChemIDplus:] synonym: "(1R-(1-alpha,2-beta,5-alpha))-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [ChemIDplus:] synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Menthol" RELATED [KEGG COMPOUND:] synonym: "(-)-Menthol" EXACT [KEGG COMPOUND:] synonym: "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol" RELATED [ChEBI:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2216-51-5 "CAS Registry Number" xref: ChEMBL:545611 "ChEMBL COMPOUND" xref: Wikipedia:Menthol "Wikipedia" xref: DrugBank:DB00825 "DrugBank" xref: KEGG DRUG:D00064 "KEGG DRUG" xref: Reaxys:1902293 "Reaxys Registry Number" xref: KEGG COMPOUND:2216-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C00400 "KEGG COMPOUND" relationship: has_role CHEBI:59683 is_a: CHEBI:25187 [Term] id: CHEBI:15411 name: (-)-menthyl beta-D-glucoside alt_id: CHEBI:10781 alt_id: CHEBI:18495 alt_id: CHEBI:103 def: "A beta-D-glucoside that has formula C16H30O6." [] synonym: "(-)-menthyl O-beta-glucopyranoside" RELATED [JCBN:] synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-menthyl O-beta-D-glucoside" RELATED [ChEBI:] synonym: "(-)-Menthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZSDZJZIZBGBON-NZZARTGWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15409 is_a: CHEBI:22798 [Term] id: CHEBI:36742 name: p-menthan-3-one alt_id: CHEBI:36497 alt_id: CHEBI:25188 def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "p-menthan-3-one" EXACT [IUPAC:] synonym: "5-methyl-2-(isopropyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "2-isopropyl-5-methylcyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1200186 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:10458-14-7 "CAS Registry Number" xref: ChemIDplus:10458-14-7 "CAS Registry Number" xref: Gmelin:637156 "Gmelin Registry Number" xref: Beilstein:774527 "Beilstein Registry Number" is_a: CHEBI:25186 relationship: has_role CHEBI:27311 [Term] id: CHEBI:36493 name: isomenthone synonym: "isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "(Z)-p-menthan-3-one" RELATED [ChemIDplus:] synonym: "rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "cis-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:3195564 "Beilstein Registry Number" xref: ChemIDplus:491-07-6 "CAS Registry Number" xref: NIST Chemistry WebBook:491-07-6 "CAS Registry Number" is_a: CHEBI:36742 [Term] id: CHEBI:36492 name: (+)-isomenthone alt_id: CHEBI:18459 alt_id: CHEBI:29453 def: "An isomenthone that has formula C10H18O." [] synonym: "(2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "d-isomenthone" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Isomenthone" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090044 "LIPID MAPS instance" xref: ChemIDplus:1196-31-2 "CAS Registry Number" xref: Beilstein:2041366 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1196-31-2 "CAS Registry Number" xref: Beilstein:5245019 "Beilstein Registry Number" xref: KEGG COMPOUND:C11952 "KEGG COMPOUND" xref: KEGG COMPOUND:1196-31-2 "CAS Registry Number" is_a: CHEBI:36493 relationship: is_enantiomer_of CHEBI:36496 [Term] id: CHEBI:36496 name: (-)-isomenthone def: "An isomenthone that has formula C10H18O." [] synonym: "(1S,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(-)-isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "(1S,4S)-(-)-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "(2S,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2205779 "Beilstein Registry Number" xref: Gmelin:506095 "Gmelin Registry Number" xref: Beilstein:5245022 "Beilstein Registry Number" xref: NIST Chemistry WebBook:18309-28-9 "CAS Registry Number" is_a: CHEBI:36493 relationship: is_enantiomer_of CHEBI:36492 [Term] id: CHEBI:36503 name: menthone synonym: "trans-menthan-3-one" RELATED [ChemIDplus:] synonym: "(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "trans-menthone" RELATED [ChemIDplus:] synonym: "trans-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "trans-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "menthone" EXACT [NIST Chemistry WebBook:] synonym: "rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:89-80-5 "CAS Registry Number" xref: Beilstein:10073224 "Beilstein Registry Number" xref: ChemIDplus:89-80-5 "CAS Registry Number" is_a: CHEBI:36742 [Term] id: CHEBI:31 name: (+)-menthone def: "A menthone that has formula C10H18O." [] synonym: "(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(+)-Menthone" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11390 "KEGG COMPOUND" xref: Beilstein:5245020 "Beilstein Registry Number" xref: KEGG COMPOUND:3391-87-5 "CAS Registry Number" xref: Beilstein:2041367 "Beilstein Registry Number" xref: ChemIDplus:3391-87-5 "CAS Registry Number" is_a: CHEBI:36503 relationship: is_enantiomer_of CHEBI:15410 [Term] id: CHEBI:15410 name: (-)-menthone alt_id: CHEBI:10780 alt_id: CHEBI:18494 alt_id: CHEBI:102 def: "A menthone that has formula C10H18O." [] synonym: "(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(2S,5R)-menthone" RELATED [UniProt:] synonym: "l-menthone" RELATED [ChemIDplus:] synonym: "(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(2S,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "l-Menthone" RELATED [KEGG COMPOUND:] synonym: "p-Menthan-3-one" RELATED [KEGG COMPOUND:] synonym: "(-)-Menthone" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090004 "LIPID MAPS instance" xref: Beilstein:2041368 "Beilstein Registry Number" xref: ChEMBL:116653 "ChEMBL COMPOUND" xref: Beilstein:3648743 "Beilstein Registry Number" xref: Beilstein:3648744 "Beilstein Registry Number" xref: ChemIDplus:14073-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C00843 "KEGG COMPOUND" xref: KEGG COMPOUND:14073-97-3 "CAS Registry Number" is_a: CHEBI:36503 relationship: is_enantiomer_of CHEBI:31 [Term] id: CHEBI:26590 name: sabinol def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "(3R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C12CC1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-HWOCKDDLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25186 [Term] id: CHEBI:15387 name: (+)-cis-sabinol alt_id: CHEBI:18445 alt_id: CHEBI:55 alt_id: CHEBI:10752 def: "A sabinol that has formula C10H16O." [] synonym: "(1S,3R,5S)-sabinol" RELATED [UniProt:] synonym: "(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-sabinol" EXACT [ChEBI:] synonym: "(+)-cis-Sabinol" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02213 "KEGG COMPOUND" xref: KEGG COMPOUND:471-16-9 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:18481 is_a: CHEBI:26590 [Term] id: CHEBI:18481 name: (-)-cis-sabinol def: "A sabinol that has formula C10H16O." [] synonym: "(1R,3R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6912099 "Beilstein Registry Number" is_a: CHEBI:26590 relationship: is_enantiomer_of CHEBI:15387 [Term] id: CHEBI:26381 name: p-menth-4(8)-en-3-one def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "5-Methyl-2-(1-methylethylidene)cyclohexanone" RELATED [ChemIDplus:] synonym: "(+-)-Pulegone" RELATED [ChemIDplus:] synonym: "Pulegone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-isopropylidene-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Isopropylidene-4-methyl-2-cyclohexanone" RELATED [ChemIDplus:] synonym: "4(8)-p-Menthen-3-one" RELATED [ChemIDplus:] synonym: "5-Methyl-2-isopropylidenecyclohexanone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NZGWDASTMWDZIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1339069 "ChEMBL COMPOUND" xref: ChemIDplus:15932-80-6 "CAS Registry Number" relationship: has_role CHEBI:27311 is_a: CHEBI:25186 is_a: CHEBI:51689 [Term] id: CHEBI:35596 name: (+)-pulegone alt_id: CHEBI:18460 alt_id: CHEBI:8635 def: "A p-menth-4(8)-en-3-one that has formula C10H16O." [] synonym: "(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-(+)-p-Menth-4(8)-en-3-one" RELATED [ChemIDplus:] synonym: "d-Pulegone" RELATED [ChemIDplus:] synonym: "(+)-(R)-Pulegone" RELATED [ChemIDplus:] synonym: "(5R)-2-isopropylidene-5-methylcyclohexanone" RELATED [ChEBI:] synonym: "Pulegone" RELATED [KEGG COMPOUND:] synonym: "(+)-Pulegone" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZGWDASTMWDZIW-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89-82-7 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090025 "LIPID MAPS instance" xref: KEGG COMPOUND:89-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C09893 "KEGG COMPOUND" is_a: CHEBI:26381 [Term] id: CHEBI:16377 name: sabinene hydrate alt_id: CHEBI:26589 alt_id: CHEBI:15057 alt_id: CHEBI:8993 def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sabinene hydrate" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(O)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXSDPILWMGFJMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02462 "KEGG COMPOUND" xref: KEGG COMPOUND:546-79-2 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:23243 name: cineole synonym: "cineoles" RELATED [ChEBI:] relationship: has_role CHEBI:27311 is_a: CHEBI:25186 is_a: CHEBI:37406 [Term] id: CHEBI:27961 name: 1,8-cineole alt_id: CHEBI:23242 alt_id: CHEBI:41535 alt_id: CHEBI:18956 alt_id: CHEBI:35814 alt_id: CHEBI:561 def: "A cineole that has formula C10H18O." [] synonym: "cineole" RELATED [ChemIDplus:] synonym: "1,8-cineole" EXACT [UniProt:] synonym: "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-cineole" EXACT [IUBMB:] synonym: "cajeputol" RELATED [ChemIDplus:] synonym: "1,8-oxido-p-menthane" RELATED [NIST Chemistry WebBook:] synonym: "1,8-epoxy-p-menthane" RELATED [ChemIDplus:] synonym: "eucalyptol" RELATED [ChemIDplus:] synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" RELATED [PDBeChem:] synonym: "Zineol" RELATED [NIST Chemistry WebBook:] synonym: "1,8-Cineole" EXACT [KEGG COMPOUND:] synonym: "1,8-Cineol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC[C@@H](CC1)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEGYLXZBRQIMU-WAAGHKOSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105109 "Beilstein Registry Number" xref: Gmelin:131076 "Gmelin Registry Number" xref: ChemIDplus:470-82-6 "CAS Registry Number" xref: Beilstein:5239941 "Beilstein Registry Number" xref: PDBeChem:CNL "PDBeChem" xref: KEGG COMPOUND:C09844 "KEGG COMPOUND" xref: KEGG COMPOUND:470-82-6 "CAS Registry Number" relationship: has_role CHEBI:35617 is_a: CHEBI:23243 [Term] id: CHEBI:16271 name: 6-endo-hydroxycineole alt_id: CHEBI:20718 alt_id: CHEBI:2239 alt_id: CHEBI:12200 def: "A cineole that has formula C10H18O2." [] synonym: "(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-endo-Hydroxycineole" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVCUGZBVCHODNB-OYNCUSHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5727572 "Beilstein Registry Number" xref: KEGG COMPOUND:C03092 "KEGG COMPOUND" is_a: CHEBI:23243 [Term] id: CHEBI:16123 name: 6-oxocineole alt_id: CHEBI:2228 alt_id: CHEBI:12225 alt_id: CHEBI:20748 def: "A cineole that has formula C10H16O2." [] synonym: "(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one" RELATED [ChemIDplus:] synonym: "(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one" RELATED [ChemIDplus:] synonym: "6-Oxocineole" EXACT [KEGG COMPOUND:] synonym: "(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBAAZXPXFYPBE-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C00848 "KEGG COMPOUND" xref: Beilstein:81893 "Beilstein Registry Number" is_a: CHEBI:23243 [Term] id: CHEBI:35811 name: 6-exo-hydroxycineole def: "A cineole that has formula C10H18O2." [] synonym: "(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVCUGZBVCHODNB-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1422122 "Beilstein Registry Number" is_a: CHEBI:23243 [Term] id: CHEBI:15403 name: (+)-sabinone alt_id: CHEBI:46 alt_id: CHEBI:18455 alt_id: CHEBI:10764 def: "A p-menthane monoterpenoid that has formula C10H14O." [] synonym: "(1S,5S)-sabinone" RELATED [UniProt:] synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Sabinone" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLWMCQDAGOTPV-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01868 "KEGG COMPOUND" is_a: CHEBI:25186 is_a: CHEBI:51689 [Term] id: CHEBI:37046 name: p-menth-8-en-3-one def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "Isopulegone" RELATED [ChemIDplus:] synonym: "p-menth-8-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-isopropenyl-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIANEGNSBUGDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29606-79-9 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:37047 name: (+)-cis-isopulegone alt_id: CHEBI:29455 alt_id: CHEBI:18444 def: "A p-menth-8-en-3-one that has formula C10H16O." [] synonym: "(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-Isopulegone" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIANEGNSBUGDJ-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2500102 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090043 "LIPID MAPS instance" xref: KEGG COMPOUND:C11951 "KEGG COMPOUND" is_a: CHEBI:37046 [Term] id: CHEBI:2866 name: ascaridole def: "A p-menthane monoterpenoid that has formula C10H16O2." [] synonym: "1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "Ascaridole" EXACT [KEGG COMPOUND:] synonym: "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "1,4-peroxido-p-menthene-2" RELATED [ChemIDplus:] synonym: "1,4-peroxy-p-menth-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "1,4-epidioxy-p-menth-2-ene" RELATED [ChemIDplus:] synonym: "4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(OO1)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:512-85-6 "CAS Registry Number" xref: ChEMBL:564555 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:512-85-6 "CAS Registry Number" xref: KEGG COMPOUND:512-85-6 "CAS Registry Number" xref: Beilstein:121382 "Beilstein Registry Number" xref: KEGG COMPOUND:C09836 "KEGG COMPOUND" is_a: CHEBI:25186 relationship: has_role CHEBI:35444 [Term] id: CHEBI:48933 name: piperitone def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "3-Carvomenthenone" RELATED [ChemIDplus:] synonym: "3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Isopropyl-3-methylcyclohex-2-enone" RELATED [ChemIDplus:] synonym: "p-Menth-1-en-3-one" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89-81-6 "CAS Registry Number" xref: Patent:US2972632 "Patent" xref: Beilstein:1907772 "Beilstein Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:41 name: (+)-piperitone def: "A piperitone that has formula C10H16O." [] synonym: "(6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Piperitone" RELATED [ChemIDplus:] synonym: "(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-piperitone" RELATED [ChEBI:] synonym: "d-Piperitone" RELATED [KEGG COMPOUND:] synonym: "(+)-Piperitone" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042974 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090024 "LIPID MAPS instance" xref: KEGG COMPOUND:C09885 "KEGG COMPOUND" xref: ChemIDplus:6091-50-5 "CAS Registry Number" xref: KEGG COMPOUND:6091-50-5 "CAS Registry Number" is_a: CHEBI:48933 relationship: is_enantiomer_of CHEBI:48934 [Term] id: CHEBI:48934 name: (-)-piperitone def: "A piperitone that has formula C10H16O." [] synonym: "(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "l-piperitone" RELATED [ChEBI:] synonym: "(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one" RELATED [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4573-50-6 "CAS Registry Number" xref: Beilstein:2206720 "Beilstein Registry Number" is_a: CHEBI:48933 relationship: is_enantiomer_of CHEBI:41 [Term] id: CHEBI:26153 name: p-menthadien-3-one relationship: has_role CHEBI:27311 is_a: CHEBI:25186 is_a: CHEBI:51689 [Term] id: CHEBI:50110 name: isopiperitenone alt_id: CHEBI:24912 alt_id: CHEBI:14475 def: "A p-menthadien-3-one that has formula C10H14O." [] synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopiperitenon" RELATED [ChemIDplus:] synonym: "p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropenyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6890729 "Beilstein Registry Number" xref: Beilstein:1935030 "Beilstein Registry Number" xref: NIST Chemistry WebBook:529-01-1 "CAS Registry Number" xref: ChemIDplus:529-01-1 "CAS Registry Number" is_a: CHEBI:26153 [Term] id: CHEBI:15408 name: (-)-isopiperitenone alt_id: CHEBI:94 alt_id: CHEBI:18486 alt_id: CHEBI:10777 def: "An isopiperitenone that has formula C10H14O." [] synonym: "(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(4R)-Isopiperitenone" RELATED [KEGG COMPOUND:] synonym: "(-)-Isopiperitenone" EXACT [KEGG COMPOUND:] synonym: "(-)-isopiperitenone" EXACT [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090009 "LIPID MAPS instance" xref: Beilstein:5849572 "Beilstein Registry Number" xref: KEGG COMPOUND:C02485 "KEGG COMPOUND" xref: KEGG COMPOUND:80995-97-7 "CAS Registry Number" xref: UM-BBD:c0671 "UM-BBD compID" xref: LIPID MAPS:LMPR01020030 "LIPID MAPS instance" relationship: is_enantiomer_of CHEBI:6041 is_a: CHEBI:50110 [Term] id: CHEBI:6041 name: (+)-isopiperitenone def: "An isopiperitenone that has formula C10H14O." [] synonym: "(6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopiperitenone" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5247310 "Beilstein Registry Number" xref: Beilstein:2613177 "Beilstein Registry Number" xref: KEGG COMPOUND:529-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C02289 "KEGG COMPOUND" is_a: CHEBI:50110 relationship: is_enantiomer_of CHEBI:15408 [Term] id: CHEBI:17304 name: piperitenone alt_id: CHEBI:8239 alt_id: CHEBI:26152 alt_id: CHEBI:14842 def: "A p-menthadien-3-one that has formula C10H14O." [] synonym: "p-mentha-1,4(8)-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperitenone" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6717316 "Beilstein Registry Number" xref: ChemIDplus:491-09-8 "CAS Registry Number" xref: ChEMBL:181574 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01951 "KEGG COMPOUND" xref: KEGG COMPOUND:491-09-8 "CAS Registry Number" is_a: CHEBI:26153 [Term] id: CHEBI:50215 name: dihydrocarveol def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanol" RELATED [ChemIDplus:] synonym: "1,6-Dihydrocarveol" RELATED [ChemIDplus:] synonym: "2-methyl-5-isopropenylcyclohexanol" RELATED [ChEBI:] synonym: "p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(CC1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:619-01-2 "CAS Registry Number" xref: Beilstein:2205768 "Beilstein Registry Number" xref: ChemIDplus:619-01-2 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:149 name: (-)-dihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2R,4R)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2R,4R)-dihydrocarveol" RELATED [UniProt:] synonym: "(1R,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11396 "KEGG COMPOUND" xref: Beilstein:2325090 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090031 "LIPID MAPS instance" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50235 [Term] id: CHEBI:50235 name: (+)-dihydrocarveol alt_id: CHEBI:162 alt_id: CHEBI:50216 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2S,4S)-dihydrocarveol" RELATED [UniProt:] synonym: "(1S,2S,4S)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-GUBZILKMSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090038 "LIPID MAPS instance" xref: KEGG COMPOUND:C11413 "KEGG COMPOUND" xref: Beilstein:2325089 "Beilstein Registry Number" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:149 [Term] id: CHEBI:50233 name: (+)-isodihydrocarveol alt_id: CHEBI:161 alt_id: CHEBI:50227 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2S,4R)-isodihydrocarveol" RELATED [UniProt:] synonym: "(1S,2S,4R)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-AEJSXWLSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090034 "LIPID MAPS instance" xref: KEGG COMPOUND:C11399 "KEGG COMPOUND" xref: Beilstein:2553476 "Beilstein Registry Number" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:150 [Term] id: CHEBI:150 name: (-)-isodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2R,4S)-isodihydrocarveol" RELATED [UniProt:] synonym: "(1R,2R,4S)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11411 "KEGG COMPOUND" xref: Beilstein:2433199 "Beilstein Registry Number" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50233 [Term] id: CHEBI:153 name: (-)-neoisodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,4S)- Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,4S)-neoisodihydrocarveol" RELATED [UniProt:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-UTLUCORTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3195555 "Beilstein Registry Number" xref: KEGG COMPOUND:C11410 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50232 [Term] id: CHEBI:50232 name: (+)-neoisodihydrocarveol alt_id: CHEBI:50230 alt_id: CHEBI:156 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2R,4R)-neoisodihydrocarveol" RELATED [UniProt:] synonym: "(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4R)-Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090035 "LIPID MAPS instance" xref: Beilstein:4840343 "Beilstein Registry Number" xref: KEGG COMPOUND:C11400 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:153 [Term] id: CHEBI:152 name: (+)-neodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,4R)-neodihydrocarveol" RELATED [UniProt:] synonym: "(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,4R)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2205769 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090032 "LIPID MAPS instance" xref: KEGG COMPOUND:C11397 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:158 [Term] id: CHEBI:158 name: (-)-neodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2R,4S)-neodihydrocarveol" RELATED [UniProt:] synonym: "(1S,2R,4S)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-LPEHRKFASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2325091 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090040 "LIPID MAPS instance" xref: KEGG COMPOUND:C11416 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:152 [Term] id: CHEBI:24911 name: isopiperitenol def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLAKPNFIICOONC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2207765 "Beilstein Registry Number" relationship: has_role CHEBI:27311 is_a: CHEBI:25186 [Term] id: CHEBI:15406 name: (-)-trans-isopiperitenol alt_id: CHEBI:134 alt_id: CHEBI:10770 alt_id: CHEBI:18498 def: "An isopiperitenol that has formula C10H16O." [] synonym: "(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,6R)-p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-trans-Isopiperitenol" EXACT [KEGG COMPOUND:] synonym: "(-)-trans-isopiperitenol" EXACT [ChEBI:] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CCC(C)=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLAKPNFIICOONC-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090006 "LIPID MAPS instance" xref: KEGG COMPOUND:C01123 "KEGG COMPOUND" xref: Beilstein:2554977 "Beilstein Registry Number" xref: UM-BBD:c0670 "UM-BBD compID" is_a: CHEBI:24911 [Term] id: CHEBI:23048 name: carvones relationship: has_role CHEBI:27311 is_a: CHEBI:25186 [Term] id: CHEBI:28732 name: Carvone oxide alt_id: CHEBI:3442 alt_id: CHEBI:23047 is_a: CHEBI:23048 [Term] id: CHEBI:28996 name: pinocarvone alt_id: CHEBI:8220 alt_id: CHEBI:26138 def: "A bridged compound resulting from rearrangement of carvone." [] synonym: "(1)-2(10)-pinen-3-one" RELATED [ChemIDplus:] synonym: "pina-2(10)-ene-3-one" RELATED [ChEBI:] synonym: "2(10)-pinen-3-one" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CC1C(=C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TZDMGBLPGZXHJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2041834 "Reaxys Registry Number" xref: ChemIDplus:30460-92-5 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090023 "LIPID MAPS instance" xref: KEGG COMPOUND:C09884 "KEGG COMPOUND" is_a: CHEBI:35990 is_a: CHEBI:23048 [Term] id: CHEBI:38265 name: carvone def: "A p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively." [] synonym: "carvol" RELATED [ChEBI:] synonym: "2-methyl-5-isopropenyl-2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone" RELATED [ChEBI:] synonym: "1-carvone" RELATED [ChEBI:] synonym: "2-methyl-5-(1-methyl-1-ethenyl)-2-cyclohexen-1-one" RELATED [ChEBI:] synonym: "Karvon" RELATED [ChemIDplus:] synonym: "p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] synonym: "carvone" EXACT [ChemIDplus:] synonym: "5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "Carvon" RELATED [ChEBI:] synonym: "p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChEBI:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:102300 "Gmelin Registry Number" xref: Wikipedia:Carvone "Wikipedia" xref: CiteXplore:21428701 "PubMed citation" xref: Reaxys:1364206 "Reaxys Registry Number" xref: CiteXplore:20233552 "PubMed citation" xref: NIST Chemistry WebBook:99-49-0 "CAS Registry Number" xref: ChemIDplus:99-49-0 "CAS Registry Number" xref: ChemIDplus:1364206 "Beilstein Registry Number" xref: MetaCyc:Carvones "MetaCyc" xref: CiteXplore:16638680 "PubMed citation" xref: ChEMBL:116520 "ChEMBL COMPOUND" xref: CiteXplore:19876560 "PubMed citation" is_a: CHEBI:23048 [Term] id: CHEBI:15400 name: (-)-carvone alt_id: CHEBI:86 alt_id: CHEBI:18480 alt_id: CHEBI:10775 def: "A carvone having (R) configuration." [] synonym: "(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(-)-(4R)-carvone" RELATED [ChEBI:] synonym: "(4R)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "l-carvone" RELATED [ChemIDplus:] synonym: "l-p-mentha-1(6),8-dien-2-one" RELATED [ChemIDplus:] synonym: "(R)-(-)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(-)-p-mentha-6,8-dien-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "levo-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "l-1-methyl-4-isopropenyl-6-cyclohexen-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Carvone" EXACT [KEGG COMPOUND:] synonym: "(4R)-Carvone" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588497 "Beilstein Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: Reaxys:2206714 "Reaxys Registry Number" xref: LIPID MAPS:LMPR0102090007 "LIPID MAPS instance" xref: Gmelin:83213 "Gmelin Registry Number" xref: Beilstein:2206714 "Beilstein Registry Number" xref: ChemIDplus:6485-40-1 "CAS Registry Number" xref: KEGG COMPOUND:6485-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C01767 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6485-40-1 "CAS Registry Number" xref: UM-BBD:c0627 "UM-BBD compID" is_a: CHEBI:38265 relationship: is_enantiomer_of CHEBI:15399 [Term] id: CHEBI:15399 name: (+)-carvone alt_id: CHEBI:5 alt_id: CHEBI:10759 def: "A carvone having (S) configuration." [] synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "d-carvone" RELATED [ChemIDplus:] synonym: "d-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-carvone" RELATED [UniProt:] synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "(S)-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(+)-(4S)-carvone" RELATED [ChEBI:] synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "(+)-(S)-Carvone" RELATED [KEGG COMPOUND:] synonym: "(+)-Carvone" EXACT [KEGG COMPOUND:] synonym: "Carvone" RELATED [KEGG COMPOUND:] synonym: "Carvol" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:637294 "Gmelin Registry Number" xref: Beilstein:6767373 "Beilstein Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: Reaxys:2042970 "Reaxys Registry Number" xref: Beilstein:3588498 "Beilstein Registry Number" xref: Beilstein:2042970 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2244-16-8 "CAS Registry Number" xref: ChemIDplus:2244-16-8 "CAS Registry Number" xref: ChEMBL:546317 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11383 "KEGG COMPOUND" xref: KEGG COMPOUND:2244-16-8 "CAS Registry Number" is_a: CHEBI:38265 relationship: is_enantiomer_of CHEBI:15400 [Term] id: CHEBI:61552 name: (5R)-2,3-dimethyl-5-isopropenyl-2-cyclohexene-1-one def: "A carvone compound comprising (R)-carvone having a 3-methyl substituent." [] synonym: "(5R)-2,3-dimethyl-5-(1-methylethenyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-methylcarvone" RELATED [ChEBI:] synonym: "(R)-6-methylcarvone" RELATED [ChEBI:] synonym: "R-(-)-6-methylmenth-6,8-dien-2-one" RELATED [ChEBI:] synonym: "(5R)-2,3-dimethyl-5-isopropenylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC(=O)C(C)=C(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)11(12)6-10/h10H,1,5-6H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIGYRRBFLTZNO-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11380545 "PubMed citation" xref: Reaxys:4230699 "Reaxys Registry Number" is_a: CHEBI:23048 [Term] id: CHEBI:61672 name: dihydrocarvones def: "Any carvone having one of its C=C double bonds reduced." [] is_a: CHEBI:23048 [Term] id: CHEBI:61551 name: (5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one def: "A dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration." [] synonym: "(R)-(-)-carvotanacetone" RELATED [ChemIDplus:] synonym: "(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPGPCDVQHXOMQP-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11380545 "PubMed citation" xref: Reaxys:2205068 "Reaxys Registry Number" is_a: CHEBI:61672 [Term] id: CHEBI:23733 name: dihydrocarvone def: "A dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond." [] synonym: "8-p-Menthen-2-one" RELATED [UM-BBD:] synonym: "p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "p-Menth-8(9)-en-2-one" RELATED [UM-BBD:] synonym: "2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "dihydrocarvone" EXACT [UniProt:] synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanone" RELATED [ChEBI:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1238596 "Beilstein Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: ChemIDplus:7764-50-3 "CAS Registry Number" is_a: CHEBI:61672 [Term] id: CHEBI:154 name: (+)-dihydrocarvone def: "A dihydrocarvone in (R,R) configuration." [] synonym: "(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one" RELATED [ChemIDplus:] synonym: "(2R,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "d-Dihydrocarvone" RELATED [ChemIDplus:] synonym: "(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R)-dihydrocarvone" RELATED [UniProt:] synonym: "(2R,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11398 "KEGG COMPOUND" xref: ChemIDplus:5524-05-0 "CAS Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: Beilstein:2044615 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090033 "LIPID MAPS instance" xref: Reaxys:2044615 "Reaxys Registry Number" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:168 [Term] id: CHEBI:168 name: (-)-dihydrocarvone def: "A dihydrocarvone in (S,S) configuration." [] synonym: "(1S,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S)-dihydrocarvone" RELATED [UniProt:] synonym: "(1S,4S)-Dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2413504 "Beilstein Registry Number" xref: Reaxys:2413504 "Reaxys Registry Number" xref: CiteXplore:11380545 "PubMed citation" xref: KEGG COMPOUND:C11415 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090039 "LIPID MAPS instance" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:154 [Term] id: CHEBI:155 name: (-)-isodihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(1R,4S)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(2R,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(1R,4S)-isodihydrocarvone" RELATED [UniProt:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102090037 "LIPID MAPS instance" xref: KEGG COMPOUND:C11412 "KEGG COMPOUND" xref: Beilstein:2326990 "Beilstein Registry Number" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:166 [Term] id: CHEBI:166 name: (+)-isodihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(1S,4R)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(1S,4R)-isodihydrocarvone" RELATED [UniProt:] synonym: "(2S,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11401 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090036 "LIPID MAPS instance" xref: Beilstein:3030530 "Beilstein Registry Number" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:155 [Term] id: CHEBI:59155 name: 6-isopropyl-1-oxaspiro[2.5]octane def: "A spirocyclic epoxide derived from p-menthane." [] synonym: "6-isopropyl-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC2(CC1)CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8(2)9-3-5-10(6-4-9)7-11-10/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UCARVWSQGFDWGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10424419 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 is_a: CHEBI:25186 [Term] id: CHEBI:48250 name: p-menthane-3,8-diol alt_id: CHEBI:12838 alt_id: CHEBI:25853 def: "A p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8." [] synonym: "2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "p-menthane-3,8-diol" EXACT [UniProt:] synonym: "2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2552262 "Beilstein Registry Number" is_a: CHEBI:25186 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:48253 name: 1r,3t,4t-p-menthane-3,8-diol synonym: "rel-(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3194675 "Beilstein Registry Number" is_a: CHEBI:48250 [Term] id: CHEBI:48255 name: 1alpha,3beta,4beta-p-menthane-3,8-diol def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-XHNCKOQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1569142 "Beilstein Registry Number" xref: Beilstein:2323242 "Beilstein Registry Number" is_a: CHEBI:48253 relationship: is_enantiomer_of CHEBI:48256 [Term] id: CHEBI:48256 name: 1beta,3alpha,4alpha-p-menthane-3,8-diol def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3194673 "Beilstein Registry Number" xref: Beilstein:5240318 "Beilstein Registry Number" is_a: CHEBI:48253 relationship: is_enantiomer_of CHEBI:48255 [Term] id: CHEBI:48259 name: 1r,3c,4c-p-menthane-3,8-diol synonym: "rel-(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:48250 [Term] id: CHEBI:48258 name: 1beta,3beta,4beta-p-menthane-3,8-diol def: "A 1r,3c,4c-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-HRDYMLBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2552263 "Beilstein Registry Number" is_a: CHEBI:48259 [Term] id: CHEBI:48261 name: 1r,3t,4c-p-menthane-3,8-diol is_a: CHEBI:48250 [Term] id: CHEBI:48260 name: 1beta,3alpha,4beta-p-menthane-3,8-diol def: "A 1r,3t,4c-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-VGMNWLOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6766935 "Beilstein Registry Number" is_a: CHEBI:48261 [Term] id: CHEBI:48249 name: 1r,3c,4t-p-menthane-3,8-diol synonym: "rel-(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,3,trans-1,4-p-menthane-3,8-diol" RELATED [ChemIDplus:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:3564-98-5 "CAS Registry Number" xref: Beilstein:3194674 "Beilstein Registry Number" is_a: CHEBI:48250 [Term] id: CHEBI:16053 name: 1beta,3beta,4alpha-p-menthane-3,8-diol alt_id: CHEBI:10627 def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,3R,4R)-p-menthane-3,8-diol" RELATED [ChEBI:] synonym: "(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol" RELATED [ChemIDplus:] synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91739-72-9 "CAS Registry Number" xref: Beilstein:5240317 "Beilstein Registry Number" xref: Beilstein:2498244 "Beilstein Registry Number" is_a: CHEBI:48249 relationship: is_enantiomer_of CHEBI:48251 [Term] id: CHEBI:48251 name: 1alpha,3alpha,4beta-p-menthane-3,8-diol def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2323243 "Beilstein Registry Number" is_a: CHEBI:48249 relationship: is_enantiomer_of CHEBI:16053 [Term] id: CHEBI:59153 name: (4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2,5]octane def: "A spirocyclic epoxide arising from epoxidation of (1R,4R)-1-methyl-2-methylene-4-isopropenylcyclohexane" [] synonym: "(4R,7R)-4-methyl-7-(prop-1-en-2-yl)-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](CC11CO1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCBPYFAIZAUFEI-DIOIDXFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10429487 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:59154 name: (1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane def: "An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively." [] synonym: "(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](CC1=C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDQMVMFTWPZPJD-MWLCHTKSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10429285 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:33654 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:59156 name: 4-isopropyl-1-methylenecyclohexane def: "A monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position." [] synonym: "1-isopropyl-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1(7)-P-menthene" RELATED [NIST Chemistry WebBook:] synonym: "1-(1-methylethyl)-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methylene-1-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(=C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWQMRMCIKPUIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1920805 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1124-24-9 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: Gmelin:405792 "Gmelin Registry Number" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:35710 name: pinane def: "A monoterpene that has formula C10H18." [] synonym: "pinane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,6-trimethylbicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydropinene" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOKSLPVRUOBDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:473-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:473-55-2 "CAS Registry Number" xref: ChEMBL:946183 "ChEMBL COMPOUND" xref: Beilstein:1847301 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:26133 name: pinane monoterpenoid synonym: "pinane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35710 [Term] id: CHEBI:29060 name: alpha-pinene oxide alt_id: CHEBI:10327 alt_id: CHEBI:22466 alt_id: CHEBI:12341 def: "A pinane monoterpenoid that has formula C10H16O." [] synonym: "2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane" RELATED [IUPAC:] synonym: "2-pinene oxide" RELATED [ChemIDplus:] synonym: "alpha-pinene epoxide" RELATED [NIST Chemistry WebBook:] synonym: "2,3-epoxypinane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Pinene-oxide" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CC3OC3(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1686-14-2 "CAS Registry Number" xref: Beilstein:80360 "Beilstein Registry Number" xref: UM-BBD:74525-43-2 "CAS Registry Number" xref: ChEMBL:525596 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1686-14-2 "CAS Registry Number" xref: Gmelin:1773234 "Gmelin Registry Number" xref: KEGG COMPOUND:C02759 "KEGG COMPOUND" xref: KEGG COMPOUND:72936-74-4 "CAS Registry Number" xref: ChEBI:c0679 "UM-BBD compID" is_a: CHEBI:26133 [Term] id: CHEBI:26137 name: pinocarveol def: "A pinane monoterpenoid that has formula C10H16O." [] synonym: "10-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol" RELATED [ChemIDplus:] synonym: "2(10)-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [UM-BBD:] synonym: "CC1(C)C2CC(O)C(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:5947-36-4 "CAS Registry Number" xref: NIST Chemistry WebBook:5947-36-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120025 "LIPID MAPS instance" xref: ChemIDplus:5947-36-4 "CAS Registry Number" xref: ChEBI:c0629 "UM-BBD compID" is_a: CHEBI:26133 [Term] id: CHEBI:17187 name: pinene alt_id: CHEBI:8215 alt_id: CHEBI:14839 alt_id: CHEBI:26134 synonym: "Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C06077 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35710 is_a: CHEBI:35187 [Term] id: CHEBI:36740 name: alpha-pinene alt_id: CHEBI:10326 alt_id: CHEBI:22467 def: "A pinene that has formula C10H16." [] synonym: "pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pinene" RELATED [ChemIDplus:] synonym: "acintene A" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-alpha-pinene" RELATED [UM-BBD:] synonym: "(+-)-2-pinene" RELATED [UM-BBD:] synonym: "pin-2(3)-ene" RELATED [UM-BBD:] synonym: "alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80-56-8 "CAS Registry Number" xref: ChEMBL:545050 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:80-56-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120017 "LIPID MAPS instance" xref: ChemIDplus:3194807 "Beilstein Registry Number" xref: KEGG COMPOUND:C09880 "KEGG COMPOUND" xref: KEGG COMPOUND:2437-95-8 "CAS Registry Number" xref: KEGG COMPOUND:80-56-8 "CAS Registry Number" xref: LIPID MAPS:LMPR01020063 "LIPID MAPS instance" xref: UM-BBD:c0634 "UM-BBD compID" is_a: CHEBI:17187 [Term] id: CHEBI:28261 name: (+)-alpha-pinene alt_id: CHEBI:18437 alt_id: CHEBI:52 alt_id: CHEBI:46034 def: "An alpha-pinene that has formula C10H16." [] synonym: "(1R,5R)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Pinene(dextro)" RELATED [NIST Chemistry WebBook:] synonym: "(1R,5R)-alpha-pinene" RELATED [UniProt:] synonym: "(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "(+)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE" RELATED [PDBeChem:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@@H]2C[C@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB06525 "HMDB" xref: NIST Chemistry WebBook:7785-70-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120012 "LIPID MAPS instance" xref: ChemIDplus:7785-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C06306 "KEGG COMPOUND" xref: KEGG COMPOUND:7785-70-8 "CAS Registry Number" xref: PDBeChem:TMH "PDBeChem" relationship: is_enantiomer_of CHEBI:28660 is_a: CHEBI:36740 [Term] id: CHEBI:28660 name: (-)-alpha-pinene alt_id: CHEBI:18475 alt_id: CHEBI:127 def: "An alpha-pinene that has formula C10H16." [] synonym: "(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-alpha-pinene" RELATED [UniProt:] synonym: "(1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "(-)-alpha-pinene" EXACT [ChEBI:] synonym: "(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "(-)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@H]2C[C@@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7785-26-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C06308 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28261 is_a: CHEBI:36740 [Term] id: CHEBI:50025 name: beta-pinene alt_id: CHEBI:10438 alt_id: CHEBI:22853 def: "A pinene that has formula C10H16." [] synonym: "pseudopinene" RELATED [NIST Chemistry WebBook:] synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "nopinene" RELATED [NIST Chemistry WebBook:] synonym: "2(10)-pinene" RELATED [ChemIDplus:] synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-91-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120018 "LIPID MAPS instance" xref: NIST Chemistry WebBook:127-91-3 "CAS Registry Number" xref: ChEMBL:545051 "ChEMBL COMPOUND" xref: KEGG COMPOUND:127-91-3 "CAS Registry Number" xref: KEGG COMPOUND:C09882 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020064 "LIPID MAPS instance" is_a: CHEBI:17187 [Term] id: CHEBI:50026 name: (+)-beta-pinene def: "A beta-pinene that has formula C10H16." [] synonym: "(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CCC(=C)[C@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50025 relationship: is_enantiomer_of CHEBI:28359 [Term] id: CHEBI:28359 name: (-)-beta-pinene alt_id: CHEBI:130 alt_id: CHEBI:18476 def: "A beta-pinene that has formula C10H16." [] synonym: "(-)-pin-2(10)-ene" RELATED [ChemIDplus:] synonym: "(1S,5S)-beta-pinene" RELATED [UniProt:] synonym: "(1S,5S)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-nopinene" RELATED [ChemIDplus:] synonym: "(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [KEGG COMPOUND:] synonym: "(-)-beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102120013 "LIPID MAPS instance" xref: KEGG COMPOUND:18172-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C06307 "KEGG COMPOUND" xref: ChemIDplus:18172-67-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:50026 is_a: CHEBI:50025 [Term] id: CHEBI:35709 name: thujane def: "A monoterpene that has formula C10H18." [] synonym: "4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "thujane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "dihydrosabinene" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCTNBVHDRFKLLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102120029 "LIPID MAPS instance" xref: Beilstein:2496757 "Beilstein Registry Number" xref: NIST Chemistry WebBook:471-12-5 "CAS Registry Number" xref: ChemIDplus:471-12-5 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:50030 name: thujene is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:35709 [Term] id: CHEBI:50031 name: alpha-thujene def: "A thujene that has formula C10H16." [] synonym: "alpha-Thujen" RELATED [ChEBI:] synonym: "2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-thuiene" RELATED [NIST Chemistry WebBook:] synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "origanene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC=C(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2867-05-2 "CAS Registry Number" xref: ChemIDplus:2867-05-2 "CAS Registry Number" is_a: CHEBI:50030 [Term] id: CHEBI:50032 name: (+)-alpha-thujene def: "An alpha-thujene that has formula C10H16." [] synonym: "(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50031 relationship: is_enantiomer_of CHEBI:50033 [Term] id: CHEBI:50033 name: (-)-alpha-thujene def: "An alpha-thujene that has formula C10H16." [] synonym: "(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3917-48-4 "CAS Registry Number" is_a: CHEBI:50031 relationship: is_enantiomer_of CHEBI:50032 [Term] id: CHEBI:50027 name: sabinene def: "A thujene that has formula C10H16." [] synonym: "4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "Sabinen" RELATED [ChemIDplus:] synonym: "4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4(10)-thujene" RELATED [NIST Chemistry WebBook:] synonym: "thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3387-41-5 "CAS Registry Number" xref: ChEMBL:546330 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:3387-41-5 "CAS Registry Number" xref: Beilstein:2038283 "Beilstein Registry Number" is_a: CHEBI:50030 [Term] id: CHEBI:50028 name: (-)-sabinene def: "A sabinene that has formula C10H16." [] synonym: "(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1S,5S)-sabinene" RELATED [UniProt:] synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2498108 "Beilstein Registry Number" is_a: CHEBI:50027 relationship: is_enantiomer_of CHEBI:50029 [Term] id: CHEBI:50029 name: (+)-sabinene def: "A sabinene that has formula C10H16." [] synonym: "(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1R,5R)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-sabinene" RELATED [UniProt:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-NXEZZACHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2038285 "Beilstein Registry Number" is_a: CHEBI:50027 relationship: is_enantiomer_of CHEBI:50028 [Term] id: CHEBI:50041 name: thujane monoterpenoid is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35709 [Term] id: CHEBI:50040 name: thujone def: "A thujane monoterpenoid that has formula C10H16O." [] synonym: "3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC1C(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1860055 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1125-12-8 "CAS Registry Number" is_a: CHEBI:50041 [Term] id: CHEBI:50042 name: alpha-thujone synonym: "rel-(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] xref: Beilstein:3934892 "Beilstein Registry Number" is_a: CHEBI:50040 [Term] id: CHEBI:9577 name: (-)-alpha-thujone def: "An alpha-thujone that has formula C10H16O." [] synonym: "(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "Thujone" RELATED [KEGG COMPOUND:] synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Thujon" RELATED [ChemIDplus:] synonym: "l-thujone" RELATED [ChemIDplus:] synonym: "alpha-thujone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:546-80-5 "CAS Registry Number" xref: ChemIDplus:546-80-5 "CAS Registry Number" xref: ChemIDplus:4660369 "Beilstein Registry Number" xref: KEGG COMPOUND:C09906 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120019 "LIPID MAPS instance" xref: ChEMBL:967962 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:546-80-5 "CAS Registry Number" xref: LIPID MAPS:LMPR01020071 "LIPID MAPS instance" xref: Beilstein:2206060 "Beilstein Registry Number" is_a: CHEBI:50042 relationship: is_enantiomer_of CHEBI:50043 [Term] id: CHEBI:50043 name: (+)-alpha-thujone def: "An alpha-thujone that has formula C10H16O." [] synonym: "(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-OYNCUSHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2500356 "Beilstein Registry Number" is_a: CHEBI:50042 relationship: is_enantiomer_of CHEBI:9577 [Term] id: CHEBI:50044 name: beta-thujone synonym: "rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] xref: Beilstein:6475565 "Beilstein Registry Number" is_a: CHEBI:50040 [Term] id: CHEBI:50045 name: (+)-beta-thujone def: "A beta-thujone that has formula C10H16O." [] synonym: "d-isothujone" RELATED [ChemIDplus:] synonym: "(+)-3-thujone" RELATED [ChemIDplus:] synonym: "beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1S,4S,5R)-(+)-3-thujanone" RELATED [ChemIDplus:] synonym: "[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "d-beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-isothujone" RELATED [ChemIDplus:] synonym: "trans-thujone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:471-15-8 "CAS Registry Number" xref: Beilstein:2041871 "Beilstein Registry Number" xref: ChemIDplus:471-15-8 "CAS Registry Number" is_a: CHEBI:50044 relationship: is_enantiomer_of CHEBI:50046 [Term] id: CHEBI:50046 name: (-)-beta-thujone def: "A beta-thujone that has formula C10H16O." [] synonym: "(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-KHQFGBGNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2500357 "Beilstein Registry Number" is_a: CHEBI:50044 relationship: is_enantiomer_of CHEBI:50045 [Term] id: CHEBI:63903 name: (+)-thujan-3-one def: "A thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with an oxo group." [] synonym: "(+)-Thujone" RELATED [ChemIDplus:] synonym: "d-Isothujone" RELATED [ChemIDplus:] synonym: "(+)-thujan-3-one" EXACT [UniProt:] synonym: "(+)-3-Thujone" RELATED [ChemIDplus:] synonym: "(1S,4S,5R)-(+)-3-Thujanone" RELATED [ChemIDplus:] synonym: "d-Thujone" RELATED [ChemIDplus:] synonym: "(+)-Isothujone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-OYNCUSHFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50860 is_a: CHEBI:50041 is_a: CHEBI:3992 [Term] id: CHEBI:3830 name: camphene def: "A monoterpene that has formula C10H16." [] synonym: "2,2-dimethyl-3-methylenenorbornane" RELATED [ChemIDplus:] synonym: "Comphene" RELATED [KEGG COMPOUND:] synonym: "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "Camphene" EXACT [KEGG COMPOUND:] synonym: "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-2-methylenenorbornane" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-2-methylenenorcamphane" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC(C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C06076 "KEGG COMPOUND" xref: ChemIDplus:79-92-5 "CAS Registry Number" is_a: CHEBI:35187 [Term] id: CHEBI:89 name: (-)-camphene def: "A camphene that has formula C10H16." [] synonym: "l-camphene" RELATED [ChemIDplus:] synonym: "(1S,4R)-camphene" RELATED [UniProt:] synonym: "(-)-Comphene" RELATED [KEGG COMPOUND:] synonym: "(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5794-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C06305 "KEGG COMPOUND" xref: ChEMBL:545066 "ChEMBL COMPOUND" is_a: CHEBI:3830 relationship: is_enantiomer_of CHEBI:20 [Term] id: CHEBI:20 name: (+)-camphene def: "A camphene that has formula C10H16." [] synonym: "(+)-Camphene" EXACT [KEGG COMPOUND:] synonym: "(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "d-camphene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-camphene" RELATED [UniProt:] synonym: "(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1R,4S)-(+)-camphene" RELATED [NIST Chemistry WebBook:] synonym: "(+)-Comphene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01020042 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120011 "LIPID MAPS instance" xref: KEGG COMPOUND:5794-03-6 "CAS Registry Number" xref: Beilstein:2323386 "Beilstein Registry Number" xref: ChEMBL:545070 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06304 "KEGG COMPOUND" xref: ChemIDplus:5794-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:5794-03-6 "CAS Registry Number" is_a: CHEBI:3830 relationship: is_enantiomer_of CHEBI:89 [Term] id: CHEBI:50073 name: p-menthadiene is_a: CHEBI:35187 [Term] id: CHEBI:9457 name: terpinolene def: "A p-menthadiene that has formula C10H16." [] synonym: "alpha-terpinolene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethylidene)-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "Terpinolene" EXACT [KEGG COMPOUND:] synonym: "p-mentha-1,4(8)-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "isoterpinene" RELATED [ChemIDplus:] synonym: "4-isopropylidene-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "1,4(8)-p-menthadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-ylidene)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "Terpinolen" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethylidene)cyclohexene" RELATED [ChemIDplus:] synonym: "terpinolene" EXACT [UniProt:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CCC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06075 "KEGG COMPOUND" xref: Beilstein:1851203 "Beilstein Registry Number" xref: NIST Chemistry WebBook:586-62-9 "CAS Registry Number" xref: ChEMBL:545049 "ChEMBL COMPOUND" is_a: CHEBI:50073 [Term] id: CHEBI:50034 name: phellandrene synonym: "Phellandren" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] is_a: CHEBI:50073 [Term] id: CHEBI:48741 name: beta-phellandrene alt_id: CHEBI:546332 def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic)." [] synonym: "2-p-menthadiene" RELATED [ChemIDplus:] synonym: "3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "beta-Phellandren" RELATED [ChEBI:] synonym: "3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isopropyl-6-methylene-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropyl-1-methylene-2-cyclohexene" RELATED [ChemIDplus:] synonym: "beta-phellandrene" EXACT [ChEMBL:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(=C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:555-10-2 "CAS Registry Number" xref: Beilstein:2038351 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:50034 [Term] id: CHEBI:53 name: (+)-beta-phellandrene def: "A beta-phellandrene that has formula C10H16." [] synonym: "(S)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "(+)-p-mentha-1(7),2-diene" RELATED [IUPAC:] synonym: "(+)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3194593 "Beilstein Registry Number" xref: KEGG COMPOUND:555-10-2 "CAS Registry Number" xref: KEGG COMPOUND:6153-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C09877 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090022 "LIPID MAPS instance" is_a: CHEBI:48741 relationship: is_enantiomer_of CHEBI:129 [Term] id: CHEBI:129 name: (-)-beta-phellandrene def: "A beta-phellandrene that has formula C10H16." [] synonym: "(4R)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-phellandrene l-form" RELATED [ChemIDplus:] synonym: "(-)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(-)-beta-phellandrene" EXACT [UniProt:] synonym: "(3R)-3-isopropyl-6-methylenecyclohexene" RELATED [IUPAC:] synonym: "(-)-p-mentha-1(7),2-diene" RELATED [ChEBI:] synonym: "(-)-3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(R)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6153-17-9 "CAS Registry Number" xref: Beilstein:3194594 "Beilstein Registry Number" xref: KEGG COMPOUND:C11392 "KEGG COMPOUND" xref: ChemIDplus:6153-17-9 "CAS Registry Number" is_a: CHEBI:48741 relationship: is_enantiomer_of CHEBI:53 [Term] id: CHEBI:50035 name: alpha-phellandrene def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic)." [] synonym: "p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-fellandrene" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methyl-2,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "2-methyl-5-isopropyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [NIST Chemistry WebBook:] synonym: "4-isopropyl-1-methyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "5-isopropyl-2-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "menthadiene" RELATED [ChemIDplus:] synonym: "2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Phellandren" RELATED [ChEBI:] synonym: "dihydro-p-cymene" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC=C(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1280394 "Beilstein Registry Number" xref: ChemIDplus:99-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:99-83-2 "CAS Registry Number" is_a: CHEBI:50034 [Term] id: CHEBI:367 name: (+)-alpha-phellandrene def: "An alpha-phellandrene that has formula C10H16." [] synonym: "(4S)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "(4S)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3194394 "Beilstein Registry Number" xref: KEGG COMPOUND:C11391 "KEGG COMPOUND" xref: Beilstein:5239644 "Beilstein Registry Number" xref: KEGG COMPOUND:2243-33-6 "CAS Registry Number" is_a: CHEBI:50035 relationship: is_enantiomer_of CHEBI:301 [Term] id: CHEBI:301 name: (-)-alpha-phellandrene def: "The (R)-(-)-stereoisomer of alpha-phellandrene." [] synonym: "(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [ChemIDplus:] synonym: "alpha-phellandrene l-form" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "(4R)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(4R)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4290853 "Beilstein Registry Number" xref: ChEMBL:584507 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102090021 "LIPID MAPS instance" xref: KEGG COMPOUND:99-83-2 "CAS Registry Number" xref: Beilstein:2497824 "Beilstein Registry Number" xref: KEGG COMPOUND:C09875 "KEGG COMPOUND" xref: ChemIDplus:4221-98-1 "CAS Registry Number" xref: LIPID MAPS:LMPR01020061 "LIPID MAPS instance" xref: KEGG COMPOUND:4221-98-1 "CAS Registry Number" xref: NIST Chemistry WebBook:4221-98-1 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: Beilstein:5239645 "Beilstein Registry Number" is_a: CHEBI:50035 relationship: is_enantiomer_of CHEBI:367 [Term] id: CHEBI:10577 name: gamma-terpinene def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton." [] synonym: "4-Isopropyl-1-methyl-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "Crithmene" RELATED [ChemIDplus:] synonym: "gamma-Terpinene" EXACT [KEGG COMPOUND:] synonym: "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "p-Mentha-1,4-diene" RELATED [ChemIDplus:] synonym: "gamma-terpinene" EXACT [UniProt:] synonym: "Moslene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKFLAYDHMOASIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09900 "KEGG COMPOUND" xref: ChEMBL:545592 "ChEMBL COMPOUND" xref: ChemIDplus:99-85-4 "CAS Registry Number" xref: KEGG COMPOUND:99-85-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090027 "LIPID MAPS instance" is_a: CHEBI:35187 [Term] id: CHEBI:10334 name: alpha-terpinene def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton." [] synonym: "1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "Terpilene" RELATED [ChemIDplus:] synonym: "p-Mentha-1,3-diene" RELATED [ChemIDplus:] synonym: "alpha-Terpinene" EXACT [KEGG COMPOUND:] synonym: "1-isopropyl-4-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "alpha-terpinene" EXACT [UniProt:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHQGMYUVUMAZJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09898 "KEGG COMPOUND" xref: KEGG COMPOUND:99-86-5 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090026 "LIPID MAPS instance" xref: Beilstein:1853379 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:35187 [Term] id: CHEBI:59159 name: beta-terpinene def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source." [] synonym: "p-Mentha-1(7),3-diene" RELATED [ChemIDplus:] synonym: "4-methylidene-1-(propan-2-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CCC(=C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCWPFSIZUZUCCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-84-3 "CAS Registry Number" xref: Beilstein:1850801 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:35187 [Term] id: CHEBI:59161 name: (Z)-2-methyl-6-methyleneoct-4-ene def: "An acyclic monoterpene resulting from fission of the C-4-C-5 bond in alpha-terpinene." [] synonym: "(4Z)-2-methyl-6-methylideneoct-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CCC(=C)\\C=C/CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h6,8-9H,4-5,7H2,1-3H3/b8-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=SSYBWXAZYSPBMF-VURMDHGXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16780354 "PubMed citation" xref: Beilstein:5238025 "Beilstein Registry Number" is_a: CHEBI:35187 [Term] id: CHEBI:64266 name: tricyclene def: "A monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7)." [] synonym: "1,7,7-trimethyltricyclo[2.2.1.0(2,6)]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclene" EXACT [UniProt:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC3C(C2)C13C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRBYUSWBLVXTQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-4902 "MetaCyc" xref: Reaxys:1901153 "Reaxys Registry Number" xref: LIPID MAPS:LMPR0102130001 "LIPID MAPS instance" xref: ChemIDplus:508-32-7 "CAS Registry Number" is_a: CHEBI:35187 [Term] id: CHEBI:64280 name: (E)-beta-ocimene def: "A monoterpene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer)." [] synonym: "trans-beta-Ocimene" RELATED [ChemIDplus:] synonym: "(3E)-3,7-dimethylocta-1,3,6-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3,7-dimethylocta-1,3,6-triene" RELATED [ChEBI:] synonym: "3,7-dimethyl-1,3E,6-octatriene" RELATED [LIPID MAPS:] synonym: "trans-3,7-dimethylocta-1,3,6-triene" RELATED [ChEBI:] synonym: "(E)-beta-ocimene" EXACT [UniProt:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPKGUQCSIINRJ-CSKARUKUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20378980 "PubMed citation" xref: ChemIDplus:3779-61-1 "CAS Registry Number" xref: CiteXplore:22224304 "PubMed citation" xref: CiteXplore:12428002 "PubMed citation" xref: CiteXplore:21213991 "PubMed citation" xref: CiteXplore:19634338 "PubMed citation" xref: CiteXplore:20575390 "PubMed citation" xref: CiteXplore:19634337 "PubMed citation" xref: CiteXplore:17260255 "PubMed citation" xref: SUBMITTER:12624761 "PubMed citation" xref: CiteXplore:20839643 "PubMed citation" xref: CiteXplore:19347799 "PubMed citation" xref: Patent:US2011165115 "Patent" xref: CiteXplore:19538549 "PubMed citation" xref: CiteXplore:21815435 "PubMed citation" xref: CiteXplore:21425693 "PubMed citation" xref: LIPID MAPS:LMPR0102010021 "LIPID MAPS instance" xref: CiteXplore:17334921 "PubMed citation" xref: Reaxys:1839945 "Reaxys Registry Number" xref: SUBMITTER:CPD-4889 "MetaCyc" is_a: CHEBI:35187 [Term] id: CHEBI:35189 name: sesquiterpene def: "A C15 terpene." [] synonym: "sesquiterpenes" RELATED [IUPAC:] synonym: "sesquiterpeno" RELATED [IUPAC:] synonym: "sesquiterpenos" RELATED [IUPAC:] synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "Sesquiterpen" RELATED [ChEBI:] is_a: CHEBI:35186 [Term] id: CHEBI:36513 name: cadinane def: "A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration." [] synonym: "(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "cadinane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZZNNPQZDRVKLU-YTFOTSKYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1433 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:22976 name: cadinene def: "Any sesquiterpene having a cadinane skeleton containing one or more C=C bonds." [] synonym: "cadinenes" RELATED [ChEBI:] xref: Wikipedia:Cadinene "Wikipedia" relationship: has_role CHEBI:27311 relationship: has_parent_hydride CHEBI:36513 is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:15385 name: (+)-delta-cadinene alt_id: CHEBI:10750 alt_id: CHEBI:56 alt_id: CHEBI:18458 def: "A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer)." [] synonym: "delta-cadinene" RELATED [NIST Chemistry WebBook:] synonym: "cadina-1(10),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-amorphene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "(+)-delta-Cadinene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:483-76-1 "CAS Registry Number" xref: NIST Chemistry WebBook:483-76-1 "CAS Registry Number" xref: ChEMBL:545046 "ChEMBL COMPOUND" xref: MetaCyc:CPD-1722 "MetaCyc" xref: LIPID MAPS:LMPR0103330001 "LIPID MAPS instance" xref: KEGG COMPOUND:C06394 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:63703 is_a: CHEBI:22976 [Term] id: CHEBI:27723 name: beta-cadinene alt_id: CHEBI:10354 alt_id: CHEBI:22833 def: "A cadinene that has formula C15H24." [] synonym: "cadina-3,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-beta-cadinene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "beta-Cadinene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USDOQCCMRDNVAH-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:523-47-7 "CAS Registry Number" xref: LIPID MAPS:LMPR0103330003 "LIPID MAPS instance" xref: KEGG COMPOUND:C09625 "KEGG COMPOUND" xref: KEGG COMPOUND:523-47-7 "CAS Registry Number" xref: NIST Chemistry WebBook:523-47-7 "CAS Registry Number" is_a: CHEBI:22976 [Term] id: CHEBI:63203 name: (-)-gamma-cadinene def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer)." [] synonym: "(-)-gamma-cadinene" EXACT [UniProt:] synonym: "gamma-cadinene" RELATED [ChemIDplus:] synonym: "(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CC[C@]1([H])C(=C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHGORWNJGOVQY-RBSFLKMASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1460-97-5 "CAS Registry Number" xref: Reaxys:2501572 "Reaxys Registry Number" xref: KEGG COMPOUND:C19738 "KEGG COMPOUND" xref: MetaCyc:CPD-12881 "MetaCyc" xref: CiteXplore:15516500 "PubMed citation" is_a: CHEBI:22976 relationship: has_role CHEBI:26619 relationship: is_enantiomer_of CHEBI:63205 [Term] id: CHEBI:59960 name: (+-)-gamma-cadinene def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon" [] synonym: "rac-(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "racemic gamma cadinene" RELATED [ChemIDplus:] synonym: "rac-gamma-cadinene" RELATED [ChEBI:] xref: NIST Chemistry WebBook:39029-41-9 "CAS Registry Number" xref: ChemIDplus:39029-41-9 "CAS Registry Number" xref: MetaCyc:CPD-12881 "MetaCyc" is_a: CHEBI:60911 relationship: has_part CHEBI:63203 relationship: has_part CHEBI:63205 [Term] id: CHEBI:63205 name: (+)-gamma-cadinene def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer)." [] synonym: "(+)-gamma-cadinene" EXACT [UniProt:] synonym: "epi-muurolene" RELATED [ChemIDplus:] synonym: "(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "D-gamma-cadinene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(C)CC[C@@]1([H])C(=C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHGORWNJGOVQY-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2207725 "Reaxys Registry Number" xref: CiteXplore:18264780 "PubMed citation" xref: MetaCyc:CPD-8787 "MetaCyc" xref: ChemIDplus:483-74-9 "CAS Registry Number" xref: CiteXplore:15516500 "PubMed citation" is_a: CHEBI:22976 relationship: is_enantiomer_of CHEBI:63203 [Term] id: CHEBI:63703 name: (-)-delta-cadinene def: "A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer)." [] synonym: "(-)-delta-cadinene" EXACT [UniProt:] synonym: "(1R,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,8aS)-4,7-dimethyl-1-isopropyl-1,2,3,5,6,8a-hexahydronaphthalene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCYIEXQVQJBKY-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2501562 "Reaxys Registry Number" xref: SUBMITTER:21276937 "PubMed citation" is_a: CHEBI:22976 relationship: is_enantiomer_of CHEBI:15385 [Term] id: CHEBI:8 name: (+)-8-hydroxycalamenene def: "A sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration." [] synonym: "7betaH-cadina-1,3,5-trien-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-hydroxycalamenene" RELATED [ChEBI:] synonym: "(+)-8-Hydroxycalamenene" EXACT [KEGG COMPOUND:] synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDMKIGKOMRSCAW-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09938 "KEGG COMPOUND" xref: KEGG COMPOUND:88642-92-6 "CAS Registry Number" xref: Reaxys:4671990 "Reaxys Registry Number" xref: Beilstein:4671990 "Beilstein Registry Number" xref: Beilstein:5257045 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103330006 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36513 is_a: CHEBI:26658 is_a: CHEBI:36785 [Term] id: CHEBI:22975 name: cadinane sesquiterpenoid is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36513 [Term] id: CHEBI:63704 name: (+)-Tau-muurolol def: "A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration." [] synonym: "(+)-T-muurolol" RELATED [UniProt:] synonym: "(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHYHMMRYTDARSZ-KBUPBQIOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6567255 "Reaxys Registry Number" xref: SUBMITTER:21276937 "PubMed citation" is_a: CHEBI:22975 [Term] id: CHEBI:36517 name: germacrene A def: "A germacrene that has formula C15H24." [] synonym: "(1E,4E,7xi)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Germacren A" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-SJRHNVSNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6500908 "Beilstein Registry Number" is_a: CHEBI:35189 is_a: CHEBI:36743 [Term] id: CHEBI:41595 name: (+)-germacrene A alt_id: CHEBI:36516 alt_id: CHEBI:41594 def: "A germacrene A that has formula C15H24." [] synonym: "(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(1E,4E)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "GERMACRENE A" RELATED [PDBeChem:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-DFSVIBJJSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0103090001 "LIPID MAPS instance" xref: Beilstein:2502352 "Beilstein Registry Number" xref: PDBeChem:CRE "PDBeChem" is_a: CHEBI:36517 relationship: is_enantiomer_of CHEBI:36515 [Term] id: CHEBI:36515 name: (-)-germacrene A def: "A germacrene A that has formula C15H24." [] synonym: "germacrene A" RELATED [ChemIDplus:] synonym: "[S-(E,E)]-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(E,E)-germacra-3,9,11-triene" RELATED [NIST Chemistry WebBook:] synonym: "(-)-germacrene A" EXACT [ChemIDplus:] synonym: "(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [ChemIDplus:] synonym: "(1E,4E,7betaH)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-SDFJSLCBSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:28387-44-2 "CAS Registry Number" xref: Beilstein:2502353 "Beilstein Registry Number" xref: ChemIDplus:28387-44-2 "CAS Registry Number" is_a: CHEBI:36517 relationship: is_enantiomer_of CHEBI:41595 [Term] id: CHEBI:62090 name: germacra-1(10),4,11(13)-trien-12-ol def: "A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds." [] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "germacra-1(10),4,11(13)-trien-12-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "germacra-1(10),4,11(13)-trien-12-ol" EXACT [UniProt:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDZJCEAHBZKIDU-KGSGWQTPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8919367 "Reaxys Registry Number" xref: SUBMITTER:CPD-9411 "MetaCyc" relationship: has_parent_hydride CHEBI:36517 is_a: CHEBI:26658 [Term] id: CHEBI:62091 name: germacra-1(10),4,11(13)-trien-12-al def: "A sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds." [] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "germacra-1(10),4,11(13)-trien-12-al" EXACT [UniProt:] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]acrylaldehyde" RELATED [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXUADEXBLHHYAJ-KGSGWQTPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8914199 "Reaxys Registry Number" xref: SUBMITTER:CPD-9412 "MetaCyc" relationship: has_parent_hydride CHEBI:36517 is_a: CHEBI:26658 [Term] id: CHEBI:36514 name: germacrane def: "The fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups." [] synonym: "germacrane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane" RELATED [IUPAC:] synonym: "(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane" RELATED [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15-" RELATED InChI [ChEBI:] synonym: "InChIKey=IBMAYSYTZAVZPY-QDMKHBRRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36743 name: germacrene synonym: "Germacren" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:36514 is_a: CHEBI:35189 [Term] id: CHEBI:49045 name: germacrene D def: "A germacrene that has formula C15H24." [] synonym: "Germacren D" RELATED [ChEBI:] synonym: "(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,5E,7xi)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-YZJXYJLZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1864177 "Beilstein Registry Number" is_a: CHEBI:36743 [Term] id: CHEBI:49044 name: (-)-germacrene D def: "A germacrene D that has formula C15H24." [] synonym: "(-)-Germacrene D" EXACT [KEGG COMPOUND:] synonym: "(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,5E)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-RXJOXMPGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16142 "KEGG COMPOUND" xref: Beilstein:3603514 "Beilstein Registry Number" xref: ChEMBL:271414 "ChEMBL COMPOUND" xref: Beilstein:2044628 "Beilstein Registry Number" is_a: CHEBI:49045 relationship: is_enantiomer_of CHEBI:49046 [Term] id: CHEBI:49046 name: (+)-germacrene D def: "A germacrene D that has formula C15H24." [] synonym: "(1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,5E,7betaH)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-RGZOGPIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2501619 "Beilstein Registry Number" xref: ChEMBL:1280717 "ChEMBL COMPOUND" xref: Beilstein:3539051 "Beilstein Registry Number" is_a: CHEBI:49045 relationship: is_enantiomer_of CHEBI:49044 [Term] id: CHEBI:49314 name: germacrene B synonym: "1,5-dimethylcyclodeca-8-(propan-2-ylidene)1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "Germacren B" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:36743 [Term] id: CHEBI:5337 name: (1E,4E)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(1E,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Germacrene B" RELATED [KEGG COMPOUND:] synonym: "germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-SJRHNVSNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09672 "KEGG COMPOUND" xref: KEGG COMPOUND:15423-57-1 "CAS Registry Number" xref: Gmelin:331381 "Gmelin Registry Number" xref: ChemIDplus:15423-57-1 "CAS Registry Number" xref: NIST Chemistry WebBook:15423-57-1 "CAS Registry Number" xref: Beilstein:2207171 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103090007 "LIPID MAPS instance" xref: ChEMBL:544759 "ChEMBL COMPOUND" is_a: CHEBI:49314 [Term] id: CHEBI:49315 name: (1E,4Z)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1E,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(1E,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-JEKCHIPQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2043731 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:49655 name: (1Z,4Z)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1Z,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-OMQMMEOVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2554531 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:49693 name: (1Z,4E)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1Z,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-LBJJKJHXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2043732 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:61478 name: germacrene C def: "A sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions." [] synonym: "germacrene C" EXACT [UniProt:] synonym: "(1E,3E,7E)-4-isopropyl-1,7-dimethylcyclodeca-1,3,7-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Germacren C" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=C/C=C(C)/CC\\C=C(C)\\CC\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=WYGLLWYGQRUNLF-XZCMGSLHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1941488 "Reaxys Registry Number" xref: SUBMITTER:9482865 "PubMed citation" is_a: CHEBI:36743 is_a: CHEBI:35189 [Term] id: CHEBI:46734 name: germacradienol def: "A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds." [] synonym: "2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1CC\\C=C(C)\\CC[C@H](\\C=C\\1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVZPKUXZGROCDB-IFRRKGDKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16787064 "PubMed citation" xref: Beilstein:7635945 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36514 is_a: CHEBI:26658 [Term] id: CHEBI:520527 name: elephantin alt_id: CHEBI:592277 alt_id: CHEBI:4772 def: "A sesquiterpenoid tumour inhibitor isolated from Elephantopus elatus." [] synonym: "(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "elephantin" EXACT [ChEMBL:] synonym: "Elephantin" EXACT [KEGG COMPOUND:] synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSTUUCOYVIWGLJ-DXUAHVLSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17336532 "PubMed citation" xref: ChemIDplus:21899-50-3 "CAS Registry Number" xref: CiteXplore:5357527 "PubMed citation" xref: Reaxys:1692285 "Reaxys Registry Number" xref: ChEMBL:18329753 "PubMed citation" xref: KEGG COMPOUND:C09402 "KEGG COMPOUND" xref: KEGG COMPOUND:21899-50-3 "CAS Registry Number" is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36514 relationship: has_role CHEBI:35610 [Term] id: CHEBI:63709 name: bicyclogermacrene def: "A sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond." [] synonym: "bicyclogermacrene" EXACT [UniProt:] synonym: "(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\[C@H]2[C@@H](CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPDZRSSKICPUEY-JEPMYXAXSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20419468 "PubMed citation" xref: CiteXplore:21815437 "PubMed citation" xref: CiteXplore:21714762 "PubMed citation" xref: CiteXplore:21337508 "PubMed citation" xref: ChEMBL:602830 "ChEMBL COMPOUND" xref: CiteXplore:22111591 "PubMed citation" xref: CiteXplore:21366062 "PubMed citation" xref: LIPID MAPS:LMPR0103100001 "LIPID MAPS instance" xref: Reaxys:4231307 "Reaxys Registry Number" xref: CiteXplore:21425693 "PubMed citation" is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36514 relationship: has_role CHEBI:26619 [Term] id: CHEBI:36521 name: eremophilane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "eremophilane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJWBFJHTFGRNDG-GBJTYRQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2498022 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36529 name: aristolochene synonym: "rel-(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:3938212 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36521 is_a: CHEBI:35189 [Term] id: CHEBI:18027 name: (-)-aristolochene alt_id: CHEBI:2824 alt_id: CHEBI:13855 def: "An aristolochene that has formula C15H24." [] synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,7R,8aS)-aristolochene" RELATED [ChEBI:] synonym: "Aristolochene" RELATED [ChemIDplus:] synonym: "4betaH,5alpha-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "(-)-aristolochene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-NFAWXSAZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2249047 "Beilstein Registry Number" xref: ChemIDplus:26620-71-3 "CAS Registry Number" xref: Beilstein:3588802 "Beilstein Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" is_a: CHEBI:36529 relationship: is_enantiomer_of CHEBI:43445 [Term] id: CHEBI:43445 name: (+)-aristolochene alt_id: CHEBI:32418 alt_id: CHEBI:43441 def: "An aristolochene that has formula C15H24." [] synonym: "7betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Aristolochene" EXACT [KEGG COMPOUND:] synonym: "(1S,7S,8aR)-aristolochene" RELATED [ChEBI:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-KCQAQPDRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:123408-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" xref: Beilstein:3588801 "Beilstein Registry Number" is_a: CHEBI:36529 relationship: is_enantiomer_of CHEBI:18027 [Term] id: CHEBI:36753 name: eremophilane sesquiterpenoid is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36521 [Term] id: CHEBI:28283 name: capsidiol alt_id: CHEBI:3377 alt_id: CHEBI:23001 def: "An eremophilane sesquiterpenoid that has formula C15H24O2." [] synonym: "capsidiol" EXACT [UniProt:] synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED [IUPAC:] synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Capsidiol" EXACT [KEGG COMPOUND:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXXSHQYDJWZXPB-OKNSCYNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2331764 "Beilstein Registry Number" xref: KEGG COMPOUND:37208-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C09627 "KEGG COMPOUND" xref: ChemIDplus:37208-05-2 "CAS Registry Number" is_a: CHEBI:36753 relationship: has_functional_parent CHEBI:23925 relationship: has_role CHEBI:26619 [Term] id: CHEBI:709 name: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane is_a: CHEBI:36753 is_a: CHEBI:39270 [Term] id: CHEBI:36522 name: eudesmane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "eudesmane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYEQPYSFRWUNNV-APIJFGDWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2498027 "Beilstein Registry Number" xref: ChemIDplus:473-11-0 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:62508 name: eudesmane sesquiterpenoid def: "Any sesquiterpenoid having a eudesmane skeleton." [] synonym: "eudesmane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36522 [Term] id: CHEBI:10278 name: alpha-eudesmol def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4." [] synonym: "(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol" RELATED [ChemIDplus:] synonym: "alpha-eudesmol" EXACT [UniProt:] synonym: "2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Eudesmol" EXACT [KEGG COMPOUND:] synonym: "eudesm-3-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC=C2C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCSRUSQUAVXUKK-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09663 "KEGG COMPOUND" xref: Reaxys:2329028 "Reaxys Registry Number" xref: ChemIDplus:473-16-5 "CAS Registry Number" xref: KEGG COMPOUND:473-16-5 "CAS Registry Number" is_a: CHEBI:62508 relationship: has_role CHEBI:27311 [Term] id: CHEBI:62513 name: gamma-eudesmol def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5." [] synonym: "2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "eudesm-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-gamma-eudesmol" RELATED [ChEBI:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMOPMQRJLLIEJV-IUODEOHRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19750507 "PubMed citation" xref: CiteXplore:18495186 "PubMed citation" xref: CiteXplore:11374955 "PubMed citation" xref: CiteXplore:11836934 "PubMed citation" xref: Reaxys:5332265 "Reaxys Registry Number" xref: CiteXplore:20527953 "PubMed citation" xref: CiteXplore:11671565 "PubMed citation" xref: CiteXplore:19768997 "PubMed citation" xref: ChEMBL:606342 "ChEMBL COMPOUND" xref: CiteXplore:11411523 "PubMed citation" xref: CiteXplore:17826984 "PubMed citation" is_a: CHEBI:62508 relationship: has_role CHEBI:27311 [Term] id: CHEBI:62514 name: 10-epi-gamma-eudesmol def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11, has a double bond between C-4 and C-5 and has inversion of configuration at C-10." [] synonym: "2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-epi-gamma-eudesmol" EXACT [UniProt:] synonym: "10-epi-eudesm-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMOPMQRJLLIEJV-DOMZBBRYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1871246 "Reaxys Registry Number" xref: CiteXplore:18242187 "PubMed citation" is_a: CHEBI:62508 relationship: has_role CHEBI:27311 [Term] id: CHEBI:36474 name: drimane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "drimane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVRSZZJUWRLRDE-PWNZVWSESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2959385 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36490 name: caryophyllane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "caryophyllane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,10,10-tetramethylbicyclo[7.2.0]undecane" RELATED [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)C2CC(C)(C)C2CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SITKOPDZOGHVLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2498032 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:35712 name: ambrosane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "ambrosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUKMYOLTOOBHQF-XGUBFFRZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36523 name: humulane def: "A terpenoid fundamental parent that has formula C15H30." [] synonym: "humulane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,4,8-tetramethylcycloundecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)CCC(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UTJJFHJHTZKQSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1902327 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:49289 name: humulene synonym: "Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36523 [Term] id: CHEBI:49290 name: gamma-humulene def: "A humulene that has formula C15H24." [] synonym: "1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=CC(=C)CCC=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:49292 name: (1E,6E)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1E,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-PVYBRLDNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1943966 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49297 name: (1E,6Z)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1E,6Z)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)\\C=C/C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-GNEBIQABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6767694 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49300 name: (1Z,6E)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1Z,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-RYKBTYGJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6998614 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49311 name: alpha-humulene def: "A humulene that has formula C15H24." [] synonym: "2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMPSKZZVDUYOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:5768 name: (1E,4E,8E)-alpha-humulene def: "An alpha-humulene that has formula C15H24." [] synonym: "Humulene" RELATED [KEGG COMPOUND:] synonym: "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-caryophyllene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-humulene" RELATED [NIST Chemistry WebBook:] synonym: "(1E,4E,8E)-humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMPSKZZVDUYOS-HRGUGZIWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6753-98-6 "CAS Registry Number" xref: Beilstein:1864446 "Beilstein Registry Number" xref: ChEMBL:520085 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0103110001 "LIPID MAPS instance" xref: KEGG COMPOUND:C09684 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6753-98-6 "CAS Registry Number" xref: Gmelin:261515 "Gmelin Registry Number" xref: KEGG COMPOUND:6753-98-6 "CAS Registry Number" is_a: CHEBI:49311 [Term] id: CHEBI:49313 name: beta-humulene def: "A humulene that has formula C15H24." [] synonym: "beta-Humulen" RELATED [ChEBI:] synonym: "humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVYZKHVTLAPDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:49312 name: (4E,8E)-beta-humulene def: "A beta-humulene that has formula C15H24." [] synonym: "(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "(4E,8E)-humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-1,4,4-trimethyl-8-methylene-1,5-cycloundecadiene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVYZKHVTLAPDZ-PPGMXFKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:116-04-1 "CAS Registry Number" xref: Beilstein:2554530 "Beilstein Registry Number" is_a: CHEBI:49313 [Term] id: CHEBI:36524 name: guaiane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "guaiane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQCPAHQVOKALN-RMEBNNNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2038180 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:5550 name: guaiazulene def: "A sesquiterpene that has formula C15H18." [] synonym: "1,4-Dimethyl-7-isopropylazulene" RELATED [KEGG COMPOUND:] synonym: "3,8-dimethyl-5-(2-propyl)azulene" RELATED [ChemIDplus:] synonym: "1,4-dimethyl-7-(1-methylethyl)azulene" RELATED [ChemIDplus:] synonym: "Guaiazulene" EXACT [KEGG COMPOUND:] synonym: "7-isopropyl-1,4-dimethylazulene" RELATED [IUPAC:] synonym: "1,4-dimethyl-7-(propan-2-yl)azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)c2ccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:489-84-9 "CAS Registry Number" xref: NIST Chemistry WebBook:489-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C09675 "KEGG COMPOUND" xref: ChEMBL:932643 "ChEMBL COMPOUND" xref: KEGG COMPOUND:489-84-9 "CAS Registry Number" xref: ChemIDplus:1365001 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36524 is_a: CHEBI:35189 [Term] id: CHEBI:36744 name: guaiane sesquiterpenoid synonym: "guaiane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36524 [Term] id: CHEBI:5552 name: guaiol def: "A guaiane sesquiterpenoid that has formula C15H26O." [] synonym: "guaiac alcohol" RELATED [ChemIDplus:] synonym: "[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "Guaiol" EXACT [KEGG COMPOUND:] synonym: "champacol" RELATED [ChemIDplus:] synonym: "guai-1(5)-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol" RELATED [IUPAC:] synonym: "champaca camphor" RELATED [ChemIDplus:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWVJWDMOZJXUID-SDDRHHMPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:489-86-1 "CAS Registry Number" xref: Beilstein:2047993 "Beilstein Registry Number" xref: KEGG COMPOUND:C09676 "KEGG COMPOUND" xref: KEGG COMPOUND:489-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:489-86-1 "CAS Registry Number" xref: ChEMBL:477969 "ChEMBL COMPOUND" is_a: CHEBI:36744 [Term] id: CHEBI:23925 name: (+)-5-epi-aristolochene def: "A sesquiterpene that has formula C15H24." [] synonym: "(+)-5-epi-aristolochene" EXACT [UniProt:] synonym: "epi-aristolochene" RELATED [ChEBI:] synonym: "4betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-UMVBOHGHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6500129 "Beilstein Registry Number" xref: Beilstein:3588800 "Beilstein Registry Number" relationship: has_role CHEBI:26619 is_a: CHEBI:35189 [Term] id: CHEBI:36530 name: cedrane def: "A terpenoid fundamental parent that has formula C15H26." [] synonym: "alpha-cedrane" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane" RELATED [IUPAC:] synonym: "cedrane" EXACT IUPAC_NAME [IUPAC:] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJTQQGNEXQKQRF-BIGJJFBESA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13567-54-9 "CAS Registry Number" xref: Beilstein:3194876 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36745 name: cedrane sesquiterpenoid synonym: "cedrane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36530 is_a: CHEBI:38032 [Term] id: CHEBI:35784 name: aristolane def: "A terpenoid fundamental parent that has formula C15H26." [] synonym: "aristolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKGHZTWCWRGKCY-NTASLKFISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36536 name: himachalane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "himachalane" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11?,12?,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSIZXZISLDRGBM-HOAMVYINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2234965 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36746 name: himachalane sesquiterpenoid synonym: "himachalane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36536 [Term] id: CHEBI:5719 name: himachalol def: "A himachalane sesquiterpenoid that has formula C15H26O." [] synonym: "11alpha-himachal-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Himachalol" EXACT [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBAMLNIPVMLTSQ-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09682 "KEGG COMPOUND" xref: KEGG COMPOUND:1891-45-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1891-45-8 "CAS Registry Number" xref: Beilstein:1952189 "Beilstein Registry Number" xref: ChemIDplus:1891-45-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0103480003 "LIPID MAPS instance" xref: Beilstein:5735569 "Beilstein Registry Number" is_a: CHEBI:36746 [Term] id: CHEBI:36480 name: bisabolane def: "A terpenoid fundamental parent that has formula C15H30." [] synonym: "1-(1,5-dimethylhexyl)-4-methylcyclohexane" RELATED [IUPAC:] synonym: "bisabolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C1CCC(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWQRWPUNHMSAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0103060000 "LIPID MAPS instance" xref: Beilstein:2037504 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:49235 name: bisabolene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36480 [Term] id: CHEBI:49237 name: gamma-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "limene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene" RELATED [ChemIDplus:] synonym: "gamma-Bisabolen" RELATED [ChEBI:] synonym: "2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene" RELATED [ChemIDplus:] synonym: "bisabolene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2501191 "Beilstein Registry Number" xref: ChemIDplus:495-62-5 "CAS Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49238 name: (Z)-gamma-bisabolene def: "A gamma-bisabolene that has formula C15H24." [] synonym: "(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C1\\CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2043733 "Beilstein Registry Number" is_a: CHEBI:49237 [Term] id: CHEBI:49239 name: (E)-gamma-bisabolene def: "A gamma-bisabolene that has formula C15H24." [] synonym: "(4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C1/CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-PFONDFGASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2207172 "Beilstein Registry Number" is_a: CHEBI:49237 [Term] id: CHEBI:49240 name: alpha-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Bisabolen" RELATED [ChEBI:] synonym: "4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC=C(C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2327946 "Beilstein Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49241 name: (Z)-alpha-bisabolene def: "An alpha-bisabolene that has formula C15H24." [] synonym: "4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC\\C=C(\\C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-AUWJEWJLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208810 "Beilstein Registry Number" is_a: CHEBI:49240 [Term] id: CHEBI:49245 name: (R,Z)-alpha-bisabolene def: "A (Z)-alpha-bisabolene that has formula C15H24." [] synonym: "(1R,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-GSHXUFRSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2414201 "Beilstein Registry Number" is_a: CHEBI:49241 relationship: is_enantiomer_of CHEBI:49246 [Term] id: CHEBI:49246 name: (S,Z)-alpha-bisabolene def: "A (Z)-alpha-bisabolene that has formula C15H24." [] synonym: "(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-XIEDVDOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1942656 "Beilstein Registry Number" is_a: CHEBI:49241 relationship: is_enantiomer_of CHEBI:49245 [Term] id: CHEBI:49242 name: (E)-alpha-bisabolene def: "An alpha-bisabolene that has formula C15H24." [] synonym: "(9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC\\C=C(/C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-VGOFMYFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208811 "Beilstein Registry Number" is_a: CHEBI:49240 [Term] id: CHEBI:49243 name: (E,R)-alpha-bisabolene def: "A (E)-alpha-bisabolene that has formula C15H24." [] synonym: "(1R,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-LULHVWEPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2414202 "Beilstein Registry Number" is_a: CHEBI:49242 relationship: is_enantiomer_of CHEBI:49244 [Term] id: CHEBI:49244 name: (E,S)-alpha-bisabolene def: "A (E)-alpha-bisabolene that has formula C15H24." [] synonym: "(1S,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-KEQVLUGWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2414203 "Beilstein Registry Number" is_a: CHEBI:49242 relationship: is_enantiomer_of CHEBI:49243 [Term] id: CHEBI:49249 name: beta-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Bisabolen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2044624 "Beilstein Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49263 name: (S)-beta-bisabolene def: "A beta-bisabolene which has (1S)-configuration." [] synonym: "(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene" RELATED [NIST Chemistry WebBook:] synonym: "beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "(-)-beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "l-beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(S)-beta-bisabolene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18524777 "PubMed citation" xref: ChemIDplus:495-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:495-61-4 "CAS Registry Number" xref: Beilstein:2044625 "Beilstein Registry Number" xref: ChEMBL:715049 "ChEMBL COMPOUND" is_a: CHEBI:49249 relationship: is_enantiomer_of CHEBI:49266 [Term] id: CHEBI:49266 name: (R)-beta-bisabolene def: "A beta-bisabolene that has formula C15H24." [] synonym: "(4R)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2501618 "Beilstein Registry Number" xref: ChEMBL:583100 "ChEMBL COMPOUND" is_a: CHEBI:49249 relationship: is_enantiomer_of CHEBI:49263 [Term] id: CHEBI:36613 name: gibbane def: "A terpenoid fundamental parent that has formula C15H24." [] synonym: "gibbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-2-4-13-12(3-1)10-15-8-7-11(9-15)5-6-14(13)15/h11-14H,1-10H2/t11-,12-,13?,14?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRIUXPNFDNMNPK-APSKQVOWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 is_a: CHEBI:35662 [Term] id: CHEBI:15861 name: trichodiene alt_id: CHEBI:27103 alt_id: CHEBI:9689 alt_id: CHEBI:15259 def: "A sesquiterpene that has formula C15H24." [] synonym: "(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dimethyl-4-(1-methyl-2-methylenecyclopentyl)cyclohexene" RELATED [ChEBI:] synonym: "Trichodiene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFLSTROSSKYYNK-CABCVRRESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0103180001 "LIPID MAPS instance" xref: KEGG COMPOUND:C01860 "KEGG COMPOUND" xref: KEGG COMPOUND:28624-60-4 "CAS Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:46971 name: premnaspirodiene alt_id: CHEBI:32294 alt_id: CHEBI:27285 def: "A vetispirane with (2R,5S,10R) stereochemistry." [] synonym: "(-)-vetispiradiene" RELATED [ChEBI:] synonym: "premnaspirodiene" EXACT [UniProt:] synonym: "(-)-premnaspirodiene" RELATED [ChEBI:] synonym: "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEZDOYDDKIHCLM-RBSFLKMASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17715131 "PubMed citation" xref: CiteXplore:16309622 "PubMed citation" xref: MetaCyc:CPD-4703 "MetaCyc" xref: CiteXplore:12504906 "PubMed citation" xref: CiteXplore:7706281 "PubMed citation" xref: KEGG COMPOUND:C12142 "KEGG COMPOUND" relationship: has_role CHEBI:26619 is_a: CHEBI:35189 is_a: CHEBI:36754 [Term] id: CHEBI:36754 name: vetispirane def: "A terpenoid fundamental parent that has formula C15H28." [] synonym: "agarospiran" RELATED [ChEBI:] synonym: "6,10-dimethyl-2-(propan-2-yl)spiro[4.5]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC2(C1)C(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHBKDQLMMKJAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2426840 "Beilstein Registry Number" is_a: CHEBI:35189 is_a: CHEBI:35662 [Term] id: CHEBI:36755 name: vetispirane sesquiterpenoid relationship: has_parent_hydride CHEBI:36754 is_a: CHEBI:26658 [Term] id: CHEBI:27774 name: lubimin alt_id: CHEBI:25077 alt_id: CHEBI:6551 def: "A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6." [] synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde" RELATED [IUPAC:] synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Lubimin" EXACT [KEGG COMPOUND:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVNHRPKRNTGKO-ZSAUSMIDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2454654 "Reaxys Registry Number" xref: ChemIDplus:35951-50-9 "CAS Registry Number" xref: KEGG COMPOUND:35951-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C09700 "KEGG COMPOUND" is_a: CHEBI:36755 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:26619 [Term] id: CHEBI:39237 name: farnesene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:39236 name: alpha-farnesene def: "A farnesene that has formula C15H24." [] synonym: "3,7,11-trimethyl-1,3,6,10-dodecatetraene" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,10-trimethyldodeca-2,6,9,11-tetraene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1702194 "Beilstein Registry Number" xref: ChemIDplus:502-61-4 "CAS Registry Number" is_a: CHEBI:39237 [Term] id: CHEBI:10280 name: (E,E)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(E,E)-alpha-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-alpha-farnesene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-VDQVFBMKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1840984 "Beilstein Registry Number" xref: KEGG COMPOUND:C09665 "KEGG COMPOUND" xref: KEGG COMPOUND:502-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:502-61-4 "CAS Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39238 name: (Z,E)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-OXYODPPFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1840983 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39239 name: (Z,Z)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-LOQWIJHWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2204279 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39240 name: (E,Z)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-DZKMRSEMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1840982 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39241 name: beta-farnesene def: "A farnesene that has formula C15H24." [] synonym: "7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1750952 "Beilstein Registry Number" is_a: CHEBI:39237 [Term] id: CHEBI:10418 name: trans-beta-farnesene def: "A beta-farnesene that has formula C15H24." [] synonym: "trans-beta-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Farnesene" RELATED [KEGG COMPOUND:] synonym: "trans-beta-farnesene" EXACT [UniProt:] synonym: "beta-trans-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChemIDplus:] synonym: "(E)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-NTCAYCPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721510 "Beilstein Registry Number" xref: KEGG COMPOUND:18794-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C09666 "KEGG COMPOUND" xref: ChemIDplus:18794-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:18794-84-8 "CAS Registry Number" is_a: CHEBI:39241 [Term] id: CHEBI:39242 name: cis-beta-farnesene def: "A beta-farnesene that has formula C15H24." [] synonym: "(6Z)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(6Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-beta-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "beta-cis-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-(Z)-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-QINSGFPZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1840985 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28973-97-9 "CAS Registry Number" is_a: CHEBI:39241 [Term] id: CHEBI:48417 name: isolongifolane def: "A sesquiterpene that has formula C15H26." [] synonym: "(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMRWHLXCRJQBMQ-BQELKBSMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2428106 "Beilstein Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:48418 name: isolongifolane sesquiterpenoid synonym: "isolongifolane sesquiterpenoid" EXACT [ChEBI:] synonym: "isolongifolane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:48417 [Term] id: CHEBI:48325 name: 5-(1-hydroxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTDPAWJRKGTFMY-YYVQVQHNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48319 name: 5-propylideneisolongifolane def: "An isolongifolane sesquiterpenoid that has formula C18H30." [] synonym: "(1S,5E,8S)-2,2,7,7-tetramethyl-5-propylidenetricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "5-propylidene-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" RELATED [Patent:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIEYHLVIMBTYAN-OCNADWHYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48321 name: 5-(1-hydroxypropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNHPIPXJWPEIDB-UAGUUWOPSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48322 name: 5-(1-hydroxypropan-2-yl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJYDKYKZGGROIV-BGSKQBQJSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48323 name: 5-(2-hydroxyethyl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C17H28O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)ethanol" RELATED [Patent:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGNGZCVKAOROFW-PYCCJBKGSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48324 name: 5-(1-hydroxybutan-2-yl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQHGOGCJXFILM-UOQGFUMSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48326 name: 5-(2-hydroxyethyl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C17H28O." [] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)ethanol" RELATED [Patent:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFXJQOBAEPGJFX-GUYCJALGSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48327 name: 5-(3-hydroxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUGCDICKIUVODR-LQEHGROVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48328 name: 5-(1-hydroxypropan-2-yl)isolongifolane def: "An isolongifolane sesquiterpenoid that has formula C18H32O." [] synonym: "5-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl)propan-1-ol" RELATED [Patent:] synonym: "C18H32O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEAZCCULCHXYSI-MWTYEHBWSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48329 name: 5-(1-oxopropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H28O." [] synonym: "2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal" RELATED [Patent:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZEYTOTWRRZDNB-UAGUUWOPSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48330 name: 4,5-(methanoxyethano)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C18H28O." [] synonym: "2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPHJYEFTOHTQHT-LWSHRDBSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48331 name: 4,5-(methanoxy-2-methylethano)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C19H30O." [] synonym: "(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WORODHPCRUJQIA-UJZFSRJTSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48332 name: 5-(1-methoxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C20H34O." [] synonym: "5-(1-methoxybut-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTVWKKPNYFSMO-NEYBVYDXSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48334 name: 5-(2-methoxyethyl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "5-(1-methoxyeth-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "(1R,8S)-5-(2-methoxyethyl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCVNIHMEDMSII-KSSFIOAISA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" relationship: has_role CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48335 name: 5-(1-methoxypropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OATGSVTXJNCBBR-YYVQVQHNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:49206 name: (1xi,4xi,5xi)-guaia-6,9-diene def: "A sesquiterpene that has formula C15H24." [] synonym: "(1xi,4xi,5xi)-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2C(C)CCC2C(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49204 name: (+)-guaia-6,9-diene def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." [] synonym: "(1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2716394 "Beilstein Registry Number" is_a: CHEBI:49206 relationship: is_enantiomer_of CHEBI:49207 [Term] id: CHEBI:49207 name: (-)-guaia-6,9-diene def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." [] synonym: "1beta,4betaH,5beta-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-BPLDGKMQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5499307 "Beilstein Registry Number" is_a: CHEBI:49206 relationship: is_enantiomer_of CHEBI:49204 [Term] id: CHEBI:49209 name: himachalene synonym: "himachalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49210 name: beta-himachalene def: "A himachalene that has formula C15H24." [] synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6xi)-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2501577 "Beilstein Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49208 name: (R)-beta-himachalene def: "A beta-himachalene that has formula C15H24." [] synonym: "(R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "(4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-himachalene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1461-03-6 "CAS Registry Number" xref: Beilstein:1938542 "Beilstein Registry Number" xref: ChemIDplus:1461-03-6 "CAS Registry Number" is_a: CHEBI:49210 relationship: is_enantiomer_of CHEBI:49213 [Term] id: CHEBI:49213 name: (S)-beta-himachalene def: "A beta-himachalene that has formula C15H24." [] synonym: "6beta-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5731914 "Beilstein Registry Number" xref: Beilstein:2554926 "Beilstein Registry Number" is_a: CHEBI:49210 relationship: is_enantiomer_of CHEBI:49208 [Term] id: CHEBI:49214 name: alpha-himachalene def: "A himachalene that has formula C15H24." [] synonym: "3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208801 "Beilstein Registry Number" xref: ChemIDplus:3853-83-6 "CAS Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49216 name: cis-alpha-himachalene synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:49214 [Term] id: CHEBI:49218 name: (1R,6S)-alpha-himachalene def: "A cis-alpha-himachalene that has formula C15H24." [] synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1944780 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103480001 "LIPID MAPS instance" is_a: CHEBI:49216 relationship: is_enantiomer_of CHEBI:49219 [Term] id: CHEBI:49219 name: (1S,6R)-alpha-himachalene def: "A cis-alpha-himachalene that has formula C15H24." [] synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5733419 "Beilstein Registry Number" xref: Beilstein:2555875 "Beilstein Registry Number" is_a: CHEBI:49216 relationship: is_enantiomer_of CHEBI:49218 [Term] id: CHEBI:49217 name: trans-alpha-himachalene synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6792093 "Beilstein Registry Number" is_a: CHEBI:49214 [Term] id: CHEBI:49220 name: (1R,6R)-alpha-himachalene def: "A trans-alpha-himachalene that has formula C15H24." [] synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-UONOGXRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9054101 "Beilstein Registry Number" is_a: CHEBI:49217 relationship: is_enantiomer_of CHEBI:49221 [Term] id: CHEBI:49221 name: (1S,6S)-alpha-himachalene def: "A trans-alpha-himachalene that has formula C15H24." [] synonym: "1beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3048070 "Beilstein Registry Number" is_a: CHEBI:49217 relationship: is_enantiomer_of CHEBI:49220 [Term] id: CHEBI:49224 name: gamma-himachalene def: "A himachalene that has formula C15H24." [] synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4381612 "Beilstein Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49225 name: cis-gamma-himachalene synonym: "rel-(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:49224 [Term] id: CHEBI:49228 name: (1R,6S)-gamma-himachalene def: "A cis-gamma-himachalene that has formula C15H24." [] synonym: "himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2437579 "Beilstein Registry Number" is_a: CHEBI:49225 relationship: is_enantiomer_of CHEBI:49229 [Term] id: CHEBI:49229 name: (1S,6R)-gamma-himachalene def: "A cis-gamma-himachalene that has formula C15H24." [] synonym: "(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1938667 "Beilstein Registry Number" is_a: CHEBI:49225 relationship: is_enantiomer_of CHEBI:49228 [Term] id: CHEBI:49226 name: trans-gamma-himachalene synonym: "rel-(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6775337 "Beilstein Registry Number" is_a: CHEBI:49224 [Term] id: CHEBI:49227 name: (1S,6S)-gamma-himachalene def: "A trans-gamma-himachalene that has formula C15H24." [] synonym: "(4aS,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3046930 "Beilstein Registry Number" is_a: CHEBI:49226 relationship: is_enantiomer_of CHEBI:49230 [Term] id: CHEBI:49230 name: (1R,6R)-gamma-himachalene def: "A trans-gamma-himachalene that has formula C15H24." [] synonym: "6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-UONOGXRCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49226 relationship: is_enantiomer_of CHEBI:49227 [Term] id: CHEBI:49231 name: sibirene def: "A sesquiterpene that has formula C15H24." [] synonym: "(5xi,10xi)-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2C(=C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49232 name: 5alpha,10beta-sibirene def: "A sibirene that has formula C15H24." [] synonym: "(4aR,8aS)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aS)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3046425 "Beilstein Registry Number" is_a: CHEBI:49231 relationship: is_enantiomer_of CHEBI:49233 [Term] id: CHEBI:49233 name: 5beta,10alpha-sibirene def: "A sibirene that has formula C15H24." [] synonym: "5beta,10alpha-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "(4aS,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-CABCVRRESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730636 "Beilstein Registry Number" is_a: CHEBI:49231 relationship: is_enantiomer_of CHEBI:49232 [Term] id: CHEBI:49234 name: 5beta,10beta-sibirene def: "A sibirene that has formula C15H24." [] synonym: "(4aR,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "5beta-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-HUUCEWRRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730635 "Beilstein Registry Number" is_a: CHEBI:49231 [Term] id: CHEBI:49272 name: selinene is_a: CHEBI:35189 [Term] id: CHEBI:49271 name: (5xi,7xi,10xi)-eudesma-4(14),11-diene def: "A selinene that has formula C15H24." [] synonym: "7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5xi,7xi,10xi)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)CCCC(=C)C2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2044559 "Beilstein Registry Number" xref: NIST Chemistry WebBook:19069-44-4 "CAS Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:49276 name: beta-selinene synonym: "beta-Selinen" RELATED [ChEBI:] synonym: "rel-(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6767546 "Beilstein Registry Number" is_a: CHEBI:49271 [Term] id: CHEBI:49274 name: (-)-beta-selinene def: "A beta-selinene that has formula C15H24." [] synonym: "(4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "(5beta,7alpha,10alpha)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-ZNMIVQPWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4970262 "Beilstein Registry Number" xref: Beilstein:3082013 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:10443 is_a: CHEBI:49276 [Term] id: CHEBI:10443 name: (+)-beta-selinene def: "An optically active form of beta-selinene having (+)-(4aR,7R,8aS)-configuration." [] synonym: "beta-Selinene" RELATED [KEGG COMPOUND:] synonym: "(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-beta-selinene" EXACT [NIST Chemistry WebBook:] synonym: "[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-beta-selinene" EXACT [UniProt:] synonym: "beta-eudesmene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-QLFBSQMISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17066-67-0 "CAS Registry Number" xref: Beilstein:4664142 "Beilstein Registry Number" xref: KEGG COMPOUND:17066-67-0 "CAS Registry Number" xref: Reaxys:4664142 "Reaxys Registry Number" xref: KEGG COMPOUND:C09723 "KEGG COMPOUND" xref: Beilstein:2044561 "Beilstein Registry Number" xref: NIST Chemistry WebBook:17066-67-0 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:49274 is_a: CHEBI:49276 [Term] id: CHEBI:49278 name: delta-selinene def: "A selinene that has formula C15H24." [] synonym: "4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "delta-Selinen" RELATED [ChEBI:] synonym: "(10xi)-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:28624-23-9 "CAS Registry Number" xref: Beilstein:1939284 "Beilstein Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:49279 name: (+)-delta-selinene def: "A delta-selinene that has formula C15H24." [] synonym: "eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(8aR)-6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "(8aR)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2326947 "Beilstein Registry Number" xref: Beilstein:4382340 "Beilstein Registry Number" is_a: CHEBI:49278 relationship: is_enantiomer_of CHEBI:49280 [Term] id: CHEBI:49280 name: (-)-delta-selinene def: "A delta-selinene that has formula C15H24." [] synonym: "10alpha-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5249527 "Beilstein Registry Number" xref: Beilstein:2437926 "Beilstein Registry Number" is_a: CHEBI:49278 relationship: is_enantiomer_of CHEBI:49279 [Term] id: CHEBI:59961 name: alpha-selinene def: "An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.." [] synonym: "(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "Eudesma-3,11-diene" RELATED [ChEBI:] synonym: "(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZQAPQSEYFAMCY-QLFBSQMISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15516500 "PubMed citation" xref: ChemIDplus:473-13-2 "CAS Registry Number" xref: Beilstein:2501574 "Beilstein Registry Number" xref: NIST Chemistry WebBook:473-13-2 "CAS Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:62224 name: (-)-7-epi-alpha-selinene def: "An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration." [] synonym: "(2S,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7betaH-eudesma-3,11-diene" RELATED [ChEBI:] synonym: "(-)-7-epi-alpha-selinene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZQAPQSEYFAMCY-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:15464152 "PubMed citation" xref: CiteXplore:9548829 "PubMed citation" xref: Reaxys:2501575 "Reaxys Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:63445 name: 5-epi-alpha-selinene def: "An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration." [] synonym: "5-epi-alpha-selinene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZQAPQSEYFAMCY-RBSFLKMASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18658271 "PubMed citation" is_a: CHEBI:49272 [Term] id: CHEBI:6530 name: longifolene def: "A sesquiterpene that has formula C15H24." [] synonym: "Longifolene" EXACT [KEGG COMPOUND:] synonym: "longifolene" EXACT [UniProt:] synonym: "4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)CCCC2(C)C3CCC(C13)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2044262 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103500001 "LIPID MAPS instance" xref: KEGG COMPOUND:C09699 "KEGG COMPOUND" xref: KEGG COMPOUND:475-20-7 "CAS Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:49282 name: (+)-longifolene def: "A longifolene that has formula C15H24." [] synonym: "(+)-Longifolen" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "Longifolen" RELATED [ChemIDplus:] synonym: "d-longifolene" RELATED [ChemIDplus:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "kuromatsuene" RELATED [ChemIDplus:] synonym: "junipene" RELATED [ChemIDplus:] synonym: "Kuromatsuen" RELATED [ChemIDplus:] synonym: "Junipen" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-GUIRCDHDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4663756 "Beilstein Registry Number" xref: ChemIDplus:475-20-7 "CAS Registry Number" xref: ChEMBL:544858 "ChEMBL COMPOUND" xref: Beilstein:2044263 "Beilstein Registry Number" xref: NIST Chemistry WebBook:475-20-7 "CAS Registry Number" is_a: CHEBI:6530 relationship: is_enantiomer_of CHEBI:49286 [Term] id: CHEBI:49286 name: (-)-longifolene def: "A longifolene that has formula C15H24." [] synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-XPCVCDNBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5731712 "Beilstein Registry Number" xref: Beilstein:6592929 "Beilstein Registry Number" is_a: CHEBI:6530 relationship: is_enantiomer_of CHEBI:49282 [Term] id: CHEBI:2542 name: alatolide def: "A sesquiterpene that has formula C19H26O6." [] synonym: "(1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Alatolide" EXACT [KEGG COMPOUND:] synonym: "C19H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\\C(CO)=C\\CC\\C(CO)=C\\2)OC(=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKJNLGPQQXWAV-YINPGZOOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09290 "KEGG COMPOUND" xref: KEGG COMPOUND:41929-10-6 "CAS Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:51458 name: (+)-epi-isozizaene def: "A sesquiterpene that has formula C15H24." [] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-ene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYLSPJUZBPWJGC-PJRDJYAKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:51478 name: albaflavenol def: "A sesquiterpenoid that has formula C15H24O." [] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-MIMBDUIHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:51458 [Term] id: CHEBI:51479 name: (5R)-albaflavenol def: "An albaflavenol that has formula C15H24O." [] synonym: "(1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(5R)-albaflavenol" EXACT [IUBMB:] synonym: "(1R,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(5R)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-HBQDTLBPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51478 [Term] id: CHEBI:51480 name: (5S)-albaflavenol def: "An albaflavenol that has formula C15H24O." [] synonym: "(1S,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,4S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(+)-(5S)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "(5S)-albaflavenol" EXACT [IUBMB:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-NDKJAYESSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51478 [Term] id: CHEBI:51460 name: albaflavenone def: "A carbocyclic antibiotic that has formula C15H22O." [] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one" RELATED [IUPAC:] synonym: "albaflavenone" EXACT [IUBMB:] synonym: "(+)-epi-isozizaen-5-one" RELATED [ChEBI:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHUZZAXJEJPUGA-YSTXANQKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26658 is_a: CHEBI:49319 relationship: has_parent_hydride CHEBI:51458 [Term] id: CHEBI:52026 name: amorpha-4,11-diene def: "A sesquiterpene that has formula C15H24." [] synonym: "(1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-amorpha-4,11-diene" RELATED [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMTAHNDPLDKYJT-CBBWQLFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6966730 "Beilstein Registry Number" xref: SUBMITTER:C16028 "KEGG COMPOUND" is_a: CHEBI:35189 [Term] id: CHEBI:583099 name: ent-zingiberene def: "The enantiomer of zingiberine." [] synonym: "(+)-zingiberene" RELATED [ChEBI:] synonym: "(5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-zingiberene" RELATED [ChEMBL:] synonym: "(5S)-5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene" RELATED [ChEBI:] synonym: "ent-Zingiberene" EXACT [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKOXKGNSUHTUBV-CABCVRRESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8392394 "Beilstein Registry Number" is_a: CHEBI:35189 relationship: is_enantiomer_of CHEBI:10115 [Term] id: CHEBI:61677 name: (+)-alpha-santalene def: "A sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer)." [] synonym: "(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-santalene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWFJIXPIFLVMPM-KHMAMNHCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3195968 "Reaxys Registry Number" xref: CiteXplore:19155349 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:35990 [Term] id: CHEBI:61678 name: (+)-endo-beta-bergamotene def: "A sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer)." [] synonym: "(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGZBGCMPRYFWFF-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19155349 "PubMed citation" xref: Reaxys:5247121 "Reaxys Registry Number" is_a: CHEBI:35990 is_a: CHEBI:35189 [Term] id: CHEBI:61685 name: (+)-cubenene def: "A sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer)." [] synonym: "(1S,4R,4aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUQGWBAOQUBVFP-GZBFAFLISA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12880 "MetaCyc" xref: Reaxys:6501109 "Reaxys Registry Number" is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:61687 name: cis-muurola-3,5-diene def: "A carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer)." [] synonym: "(1R,4R,4aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCWPECWTZZSSX-MCIONIFRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16083926 "PubMed citation" xref: Reaxys:8484960 "Reaxys Registry Number" xref: MetaCyc:CPD-10707 "MetaCyc" is_a: CHEBI:36785 is_a: CHEBI:35189 [Term] id: CHEBI:61688 name: cis-muurola-4(14),5-diene def: "A carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer)." [] synonym: "(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNDFUOKDULDZPR-MCIONIFRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16083926 "PubMed citation" xref: MetaCyc:CPD-10708 "MetaCyc" xref: Reaxys:4664130 "Reaxys Registry Number" is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:61690 name: (+)-alpha-barbatene def: "A carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer)." [] synonym: "(3aR,4R,8R,8aS)-3a,4,7,8a-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-alpha-barbatene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMKQBFUAKZOVPQ-APIJFGDWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15965019 "PubMed citation" xref: MetaCyc:CPD-8235 "MetaCyc" xref: Reaxys:4378271 "Reaxys Registry Number" xref: CiteXplore:15918888 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:38032 [Term] id: CHEBI:61699 name: (-)-alpha-gurjunene def: "A carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer)." [] synonym: "(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCXZDDGSGTVAW-XIDUGBJDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1939514 "Reaxys Registry Number" xref: MetaCyc:CPD-12891 "MetaCyc" xref: CiteXplore:10190971 "PubMed citation" xref: ChemIDplus:489-40-7 "CAS Registry Number" is_a: CHEBI:38032 is_a: CHEBI:35189 [Term] id: CHEBI:61700 name: (+)-valencene def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer)." [] synonym: "valencene" RELATED [ChemIDplus:] synonym: "(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene" RELATED [ChemIDplus:] synonym: "ent-7betaH-eremophila-10(1),11-diene" RELATED [ChEBI:] synonym: "(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEBNYNLSCGVZOH-NFAWXSAZSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7989 "MetaCyc" xref: Reaxys:3539153 "Reaxys Registry Number" xref: ChemIDplus:4630-07-3 "CAS Registry Number" xref: CiteXplore:15464152 "PubMed citation" xref: KEGG COMPOUND:C17277 "KEGG COMPOUND" is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:61736 name: thujopsene def: "A carbotricyclic compound that is cis-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene which is substituted by methyl groups at the 2, 4a, 8 and 8 positions." [] is_a: CHEBI:35189 is_a: CHEBI:38032 [Term] id: CHEBI:9578 name: (-)-thujopsene def: "A thujopsene that has (S,S,S)-configuration." [] synonym: "(-)-widdrene" RELATED [ChemIDplus:] synonym: "Thujopsene" RELATED [KEGG COMPOUND:] synonym: "(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@]2(C)CCCC(C)(C)[C@@]22C[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXQGPFZDVCRBME-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:470-40-6 "CAS Registry Number" xref: Reaxys:5730323 "Reaxys Registry Number" xref: KEGG COMPOUND:C09740 "KEGG COMPOUND" xref: ChemIDplus:470-40-6 "CAS Registry Number" is_a: CHEBI:61736 relationship: is_enantiomer_of CHEBI:61737 [Term] id: CHEBI:61737 name: (+)-thujopsene def: "A thujopsene that has (R,R,R)-configuration." [] synonym: "(1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXQGPFZDVCRBME-BPLDGKMQSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-8236 "MetaCyc" xref: CiteXplore:15965019 "PubMed citation" xref: CiteXplore:15918888 "PubMed citation" is_a: CHEBI:61736 relationship: is_enantiomer_of CHEBI:9578 [Term] id: CHEBI:61744 name: beta-chamigrene def: "A carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7." [] synonym: "3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLNGPDPILFYWKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:10359 name: (-)-beta-chamigrene def: "The (6R)-enantiomer of beta-chamigrene." [] synonym: "(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-chamigrene" RELATED [ChEBI:] synonym: "beta-Chamigrene" RELATED [KEGG COMPOUND:] synonym: "(-)-chamigrene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLNGPDPILFYWKF-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2326950 "Reaxys Registry Number" xref: KEGG COMPOUND:C09637 "KEGG COMPOUND" xref: ChemIDplus:18431-82-8 "CAS Registry Number" xref: KEGG COMPOUND:18431-82-8 "CAS Registry Number" is_a: CHEBI:61744 relationship: is_enantiomer_of CHEBI:61746 [Term] id: CHEBI:61746 name: (+)-beta-chamigrene def: "The (6S)-enantiomer of beta-chamigrene." [] synonym: "(S)-beta-chamigrene" RELATED [ChEBI:] synonym: "(6S)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLNGPDPILFYWKF-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15965019 "PubMed citation" xref: CiteXplore:15918888 "PubMed citation" xref: MetaCyc:CPD-8241 "MetaCyc" is_a: CHEBI:61744 relationship: is_enantiomer_of CHEBI:10359 [Term] id: CHEBI:62757 name: alpha-curcumene def: "A sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group." [] synonym: "2-methyl-6-p-tolyl-2-heptene" RELATED [ChemIDplus:] synonym: "1-(1,5-dimethyl-4-hexenyl)-4-methylbenzene" RELATED [ChemIDplus:] synonym: "aryl-curcumene" RELATED [NIST Chemistry WebBook:] synonym: "curcumene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(6-methylhept-5-en-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic curcumene" RELATED [NIST Chemistry WebBook:] synonym: "ar-curcumene" RELATED [NIST Chemistry WebBook:] synonym: "C15H22" RELATED FORMULA [ChEBI:] synonym: "CC(CCC=C(C)C)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMYXUZSZMNBRCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-11391 "MetaCyc" xref: NIST Chemistry WebBook:644-30-4 "CAS Registry Number" xref: Reaxys:8691909 "Reaxys Registry Number" xref: ChemIDplus:644-30-4 "CAS Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:10225 name: (-)-alpha-curcumene def: "An alpha-curcumene that has R configuration at the chiral centre." [] synonym: "l-alpha-Curcumene" RELATED [ChemIDplus:] synonym: "(R)-(-)-curcumene" RELATED [ChEBI:] synonym: "(R)-curcumene" RELATED [ChEBI:] synonym: "4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene" RELATED [ChEBI:] synonym: "(R)-(-)-alpha-curcumene" RELATED [ChEBI:] synonym: "1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-curcumene" EXACT [ChEBI:] synonym: "C15H22" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CCC=C(C)C)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMYXUZSZMNBRCN-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15330612 "PubMed citation" xref: KEGG COMPOUND:C09649 "KEGG COMPOUND" xref: KEGG COMPOUND:4176-17-4 "CAS Registry Number" xref: CiteXplore:21074818 "PubMed citation" xref: ChemIDplus:4176-17-4 "CAS Registry Number" xref: CiteXplore:17827762 "PubMed citation" xref: ChEMBL:583072 "ChEMBL COMPOUND" xref: Reaxys:3603976 "Reaxys Registry Number" xref: Patent:WO2010099985 "Patent" is_a: CHEBI:62757 relationship: has_role CHEBI:26619 relationship: is_enantiomer_of CHEBI:62758 [Term] id: CHEBI:62758 name: (+)-alpha-curcumene def: "An alpha-curcumene that has S configuration at the chiral centre." [] synonym: "(S)-curcumene" RELATED [ChEBI:] synonym: "4-[(1S)-1,5-dimethylhex-4-enyl]-1-methylbenzene" RELATED [ChEBI:] synonym: "(S)-(+)-curcumene" RELATED [ChEBI:] synonym: "(+)-ar-curcumene" RELATED [ChEBI:] synonym: "(S)-(+)-alpha-curcumene" RELATED [ChEBI:] synonym: "1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:4176-06-1 "CAS Registry Number" xref: Reaxys:4665527 "Reaxys Registry Number" is_a: CHEBI:62757 relationship: is_enantiomer_of CHEBI:10225 [Term] id: CHEBI:63191 name: beta-caryophyllene def: "A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a trans-ring junctions, a trans-double bond between the 4- and 5-positions of the 9-membered ring, an methylidene group at position 9, and methyl groups at positions 3, 11, and 11. The most commonly occurring form is the (1R,9S)-(-)-enantiomer, which is found in many essential oils, particularly clove oil." [] is_a: CHEBI:35189 is_a: CHEBI:35428 [Term] id: CHEBI:10357 name: (-)-beta-caryophyllene def: "A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves." [] synonym: "trans-(1R,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene" RELATED [ChEBI:] synonym: "caryophyllene" RELATED [ChEBI:] synonym: "Caryophyllene" RELATED [KEGG COMPOUND:] synonym: "beta-Caryophyllene" RELATED [KEGG COMPOUND:] synonym: "(E)-beta-caryophyllene" RELATED [MetaCyc:] synonym: "(-)-beta-caryophyllene" EXACT [UniProt:] synonym: "(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-caryophyllene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPNUFJAVOOONJE-GFUGXAQUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:87-44-5 "CAS Registry Number" xref: Reaxys:2044564 "Reaxys Registry Number" xref: NIST Chemistry WebBook:87-44-5 "CAS Registry Number" xref: CiteXplore:21425686 "PubMed citation" xref: ChEMBL:545047 "ChEMBL COMPOUND" xref: CiteXplore:20015227 "PubMed citation" xref: Wikipedia:Caryophyllene "Wikipedia" xref: CiteXplore:12409018 "PubMed citation" xref: KEGG COMPOUND:C09629 "KEGG COMPOUND" xref: ChemIDplus:87-44-5 "CAS Registry Number" xref: CiteXplore:21941920 "PubMed citation" xref: CiteXplore:18574142 "PubMed citation" xref: MetaCyc:CPD-8230 "MetaCyc" xref: CiteXplore:20433083 "PubMed citation" xref: CiteXplore:21366052 "PubMed citation" xref: CiteXplore:20398787 "PubMed citation" relationship: has_role CHEBI:35475 relationship: has_role CHEBI:48318 relationship: has_role CHEBI:26619 is_a: CHEBI:63191 relationship: is_enantiomer_of CHEBI:63190 [Term] id: CHEBI:63190 name: (+)-beta-caryophyllene def: "A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form." [] synonym: "(+)-beta-caryophyllene" EXACT [UniProt:] synonym: "(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene" RELATED [ChEBI:] synonym: "(+)-caryophyllene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)[C@@]1([H])CC\\C(C)=C\\CCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPNUFJAVOOONJE-IOMPXFEGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21693706 "PubMed citation" xref: Reaxys:6767547 "Reaxys Registry Number" is_a: CHEBI:63191 relationship: is_enantiomer_of CHEBI:10357 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63447 name: delta-guaiene def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer)." [] synonym: "alpha-bulnesene" RELATED [SUBMITTER:] synonym: "delta-guaiene" EXACT [UniProt:] synonym: "(+)-alpha-bulnesene" RELATED [ChEBI:] synonym: "(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHAJBLWYOIUHHM-GUTXKFCHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16970904 "PubMed citation" xref: CiteXplore:16712790 "PubMed citation" xref: MetaCyc:CPD-12888 "MetaCyc" xref: CiteXplore:17107759 "PubMed citation" xref: ChemIDplus:3691-11-0 "CAS Registry Number" xref: Reaxys:2046233 "Reaxys Registry Number" xref: Patent:CN1955151 "Patent" xref: SUBMITTER:20959422 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:36785 relationship: has_role CHEBI:50427 [Term] id: CHEBI:63444 name: viridiflorene def: "A carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.)" [] synonym: "(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "Leden" RELATED [ChemIDplus:] synonym: "viridiflorene" EXACT [UniProt:] synonym: "Ledene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGTRJVCFDUCKCM-FMKGYKFTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4799477 "Reaxys Registry Number" xref: CiteXplore:20734960 "PubMed citation" xref: ChemIDplus:21747-46-6 "CAS Registry Number" xref: CiteXplore:IND44382769 "Agricola citation" xref: CiteXplore:21227474 "PubMed citation" xref: SUBMITTER:21818683 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:38032 [Term] id: CHEBI:63710 name: 7-epi-sesquithujene def: "A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5." [] synonym: "7-epi-sesquithujene" EXACT [UniProt:] synonym: "(+)-7-epi-sesquithujene" RELATED [ChEBI:] synonym: "(1S,5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCQHFDKBUHCAFR-ILXRZTDVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19474582 "Reaxys Registry Number" xref: CiteXplore:21574561 "PubMed citation" xref: CiteXplore:18785666 "PubMed citation" xref: SUBMITTER:15075399 "PubMed citation" is_a: CHEBI:35189 [Term] id: CHEBI:63696 name: gamma-curcumene def: "A sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer)." [] synonym: "gamma-curcumene" EXACT [UniProt:] synonym: "1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC=C(C)C)C1=CC=C(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGIVKZGKEPRIGG-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5791040 "Reaxys Registry Number" xref: SUBMITTER:16970904 "PubMed citation" xref: MetaCyc:CPD-11393 "MetaCyc" is_a: CHEBI:35189 is_a: CHEBI:33654 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63443 name: alpha-guaiene def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer)." [] synonym: "guaia-1(5),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-guaiene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADIDQIZBYUABQK-RWMBFGLXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1270568 "PubMed citation" xref: CiteXplore:12575075 "PubMed citation" xref: SUBMITTER:16970904 "PubMed citation" xref: MetaCyc:CPD-8749 "MetaCyc" xref: CiteXplore:20046787 "PubMed citation" xref: CiteXplore:21299133 "PubMed citation" xref: CiteXplore:17107759 "PubMed citation" xref: CiteXplore:19731610 "PubMed citation" xref: Reaxys:2247493 "Reaxys Registry Number" xref: CiteXplore:12381106 "PubMed citation" xref: SUBMITTER:20959422 "PubMed citation" xref: ChemIDplus:3691-12-1 "CAS Registry Number" is_a: CHEBI:36785 is_a: CHEBI:35189 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63711 name: sesquithujene def: "A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5." [] synonym: "(1S,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(2S,6S,7S)-sesquithujene" RELATED [ChEBI:] synonym: "sesquithujene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCQHFDKBUHCAFR-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21635491 "Reaxys Registry Number" xref: SUBMITTER:15075399 "PubMed citation" xref: CiteXplore:21516661 "PubMed citation" is_a: CHEBI:35189 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63701 name: (-)-alpha-cuprenene def: "A sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4." [] synonym: "(-)-alpha-cuprenene" EXACT [UniProt:] synonym: "1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYQFFTPJVWEYMH-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20419721 "PubMed citation" xref: Reaxys:8143778 "Reaxys Registry Number" is_a: CHEBI:35189 relationship: has_role CHEBI:26619 is_a: CHEBI:33654 [Term] id: CHEBI:10363 name: beta-cubebene def: "A tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant." [] synonym: "(3aS-(3aalpha,3bbata,4beta,7alpha,7aS*))-octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1Hcyclopenta(1,3)cyclopropa(1,2)benzene" RELATED [ChemIDplus:] synonym: "(3aS,3bR,4S,7R,7aR)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-cubebene" EXACT [UniProt:] synonym: "(-)-beta-cubebene" RELATED [MetaCyc:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSRZGYRCMPZNJF-KHMAMNHCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13744-15-5 "CAS Registry Number" xref: CiteXplore:20433088 "PubMed citation" xref: CiteXplore:19449812 "PubMed citation" xref: ChemIDplus:13744-15-5 "CAS Registry Number" xref: CiteXplore:19370937 "PubMed citation" xref: MetaCyc:CPD-8803 "MetaCyc" xref: CiteXplore:12587209 "PubMed citation" xref: KEGG COMPOUND:C09648 "KEGG COMPOUND" xref: CiteXplore:15241917 "PubMed citation" xref: CiteXplore:20401796 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:38032 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64361 name: beta-sesquiphellandrene def: "A sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group." [] synonym: "beta-sesquiphellandrene" EXACT [UniProt:] synonym: "(-)-(6R,7S)-sesquiphellandrene" RELATED [ChEBI:] synonym: "beta-sesquiphellandrene" EXACT [SUBMITTER:] synonym: "(-)-beta-sesquiphellandrene" RELATED [ChEBI:] synonym: "(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWISBHSBNDZDX-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2554167 "Reaxys Registry Number" xref: KEGG COMPOUND:C16776 "KEGG COMPOUND" xref: KEGG COMPOUND:20307-83-9 "CAS Registry Number" xref: SUBMITTER:CPD-8247 "MetaCyc" xref: ChemIDplus:20307-83-9 "CAS Registry Number" xref: SUBMITTER:21880075 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:33654 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64800 name: sativene def: "A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer)." [] synonym: "(1R,3aS,4R,7R,7aR)-4-methyl-8-methylene-7-(propan-2-yl)-octahydro-1H-1,4-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,4R,7R,7aR)-7-isopropyl-4-methyl-8-methyleneoctahydro-1H-1,4-methanoindene" RELATED [IUPAC:] synonym: "(+)-sativene" RELATED [UniProt:] synonym: "(+)-sativene" RELATED [SUBMITTER:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOBBUADSYROGAT-FQKPHLNHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20419721 "PubMed citation" xref: CiteXplore:4796661 "PubMed citation" xref: Reaxys:6566324 "Reaxys Registry Number" xref: SUBMITTER:CPD-8804 "MetaCyc" xref: SUBMITTER:19400802 "PubMed citation" xref: CiteXplore:18681400 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:35990 [Term] id: CHEBI:64797 name: alpha-muurolene def: "A sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer)." [] synonym: "(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "alpha-muurolene" EXACT [UniProt:] synonym: "(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Muurolene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMAYBMKBYCGXDH-ZNMIVQPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10208-80-7 "CAS Registry Number" xref: Reaxys:2042841 "Reaxys Registry Number" xref: SUBMITTER:CPD-8798 "MetaCyc" xref: SUBMITTER:19400802 "PubMed citation" xref: SUBMITTER:20889795 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:64799 name: beta-copaene def: "A sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer)" [] synonym: "(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-copaene" EXACT [UniProt:] synonym: "(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPVZPMJSRSWJHQ-XIQJJJERSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20419721 "PubMed citation" xref: Reaxys:8110676 "Reaxys Registry Number" xref: SUBMITTER:CPD-8740 "MetaCyc" xref: CiteXplore:21250484 "PubMed citation" xref: SUBMITTER:19400802 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:35990 [Term] id: CHEBI:64798 name: gamma-muurolene def: "A sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer)." [] synonym: "(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [SUBMITTER:] synonym: "gamma-muurolene" EXACT [UniProt:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHGORWNJGOVQY-ZNMIVQPWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21776837 "PubMed citation" xref: CiteXplore:20839639 "PubMed citation" xref: CiteXplore:20218292 "PubMed citation" xref: CiteXplore:18293438 "PubMed citation" xref: CiteXplore:22312746 "PubMed citation" xref: Reaxys:2044551 "Reaxys Registry Number" xref: CiteXplore:20614838 "PubMed citation" xref: CiteXplore:19325517 "PubMed citation" xref: SUBMITTER:CPD-8791 "MetaCyc" xref: CiteXplore:19768997 "PubMed citation" xref: CiteXplore:19731610 "PubMed citation" xref: CiteXplore:19370885 "PubMed citation" xref: SUBMITTER:19400802 "PubMed citation" xref: SUBMITTER:20889795 "PubMed citation" xref: CiteXplore:21516661 "PubMed citation" xref: CiteXplore:20673178 "PubMed citation" is_a: CHEBI:35189 is_a: CHEBI:36785 [Term] id: CHEBI:35190 name: diterpene def: "A C20 terpene." [] synonym: "diterpenos" RELATED [IUPAC:] synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "Diterpen" RELATED [ChEBI:] synonym: "diterpenes" RELATED [IUPAC:] synonym: "diterpeno" RELATED [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:36472 name: beyerane def: "A diterpene that has formula C20H34." [] synonym: "beyerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKKQNLYSGRKQV-LHDHZVESSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4380838 "Beilstein Registry Number" xref: Beilstein:2043841 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36471 name: atisane def: "A diterpene that has formula C20H34." [] synonym: "atisane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCOPQLQDVYQSTF-UQZPWQSVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36539 name: kaurane def: "A diterpene that has formula C20H34." [] synonym: "kaurane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVZWRQBQDVHDNG-XWIHJEQYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6791834 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36540 [Term] id: CHEBI:53666 name: kaurane diterpenoid def: "A diterpenoid compound having a kaurane skeleton." [] synonym: "kaurane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36539 [Term] id: CHEBI:53643 name: phyllocladan-16alpha-ol def: "A kaurane diterpenoid compound having a 16alpha-hydroxy substituent." [] synonym: "(13alpha,16beta)-kauran-16-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSRMADKTOBCNT-PINDGCKHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18391465 "PubMed citation" xref: Beilstein:2504246 "Beilstein Registry Number" is_a: CHEBI:50062 is_a: CHEBI:53666 [Term] id: CHEBI:36540 name: ent-kaurane def: "A diterpene that has formula C20H34." [] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVZWRQBQDVHDNG-KUIXFMFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2043842 "Beilstein Registry Number" is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36539 [Term] id: CHEBI:15415 name: ent-kaurene alt_id: CHEBI:12817 alt_id: CHEBI:10551 alt_id: CHEBI:23920 alt_id: CHEBI:10788 def: "A tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene." [] synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-ene" RELATED [IUPAC:] synonym: "ent-kaur-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-Kaur-16-ene" RELATED [KEGG COMPOUND:] synonym: "ent-Kaurene" EXACT [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONVABDHFQKWOSV-HPUSYDDDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:562-28-7 "CAS Registry Number" xref: CiteXplore:16714024 "PubMed citation" xref: CiteXplore:21228464 "PubMed citation" xref: LIPID MAPS:LMPR0104130002 "LIPID MAPS instance" xref: Reaxys:2050704 "Reaxys Registry Number" xref: CiteXplore:21122070 "PubMed citation" xref: KEGG COMPOUND:C06090 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36540 is_a: CHEBI:35190 [Term] id: CHEBI:36760 name: ent-kaurane diterpenoid def: "A diterpenoid compound having an ent-kaurane skeleton." [] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36540 [Term] id: CHEBI:15417 name: ent-kaur-16-en-19-oic acid alt_id: CHEBI:12815 alt_id: CHEBI:23921 alt_id: CHEBI:10787 def: "An ent-kaurane diterpenoid that has formula C20H30O2." [] synonym: "ent-kaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaur-16-en-19-oic acid" EXACT [UniProt:] synonym: "ent-kaurenoic acid" RELATED [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10784819 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:57297 is_a: CHEBI:36760 [Term] id: CHEBI:15419 name: ent-7alpha-hydroxykaur-16-en-19-oic acid alt_id: CHEBI:12812 alt_id: CHEBI:10838 alt_id: CHEBI:23918 def: "An ent-kaurane diterpenoid that has formula C20H30O3." [] synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT [UniProt:] synonym: "ent-7alpha-hydroxykaurenoic acid" RELATED [ChEBI:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMLXVEXJZSTMBV-OHTROTHOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2158759 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:57298 is_a: CHEBI:36760 [Term] id: CHEBI:15418 name: ent-kaur-16-en-19-al alt_id: CHEBI:23919 alt_id: CHEBI:10874 alt_id: CHEBI:12814 def: "An ent-kaurane diterpenoid that has formula C20H30O." [] synonym: "ent-kaur-16-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaurenal" RELATED [ChEBI:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CC[C@@]13C[C@H](CC[C@@]21[H])C(=C)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAVDWHQNFTFBW-LHYCJURKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2468289 "Beilstein Registry Number" is_a: CHEBI:36760 [Term] id: CHEBI:15416 name: ent-kaur-16-en-19-ol alt_id: CHEBI:12816 alt_id: CHEBI:23922 alt_id: CHEBI:10839 def: "An ent-kaurane diterpenoid that has formula C20H32O." [] synonym: "ent-kaur-16-en-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaurenol" RELATED [ChEBI:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)CO)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUJQVRFWMWRMIO-LHYCJURKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2055313 "Beilstein Registry Number" is_a: CHEBI:36760 [Term] id: CHEBI:63642 name: 2beta-hydroxy-ent-isokaurene def: "An ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2." [] synonym: "5beta,8alpha,9beta,10alpha,13alpha-kaur-15-en-2beta-ol" RELATED [IUPAC:] synonym: "2beta-hydroxy-ent-isokaurene" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-2alpha-hydroxyisokaurene" RELATED [UniProt:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMRGROLDAASNIW-JGFIGGHZSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21985968 "PubMed citation" is_a: CHEBI:36760 [Term] id: CHEBI:50783 name: ent-isokaurene def: "A diterpene that has formula C20H32." [] synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-15-ene" RELATED [IUPAC:] synonym: "ent-isokaurene" EXACT [UniProt:] synonym: "ent-kaur-15-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(C)=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQUHDYWUEKWRLN-HPUSYDDDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2050695 "Beilstein Registry Number" is_a: CHEBI:35190 relationship: has_parent_hydride CHEBI:36540 [Term] id: CHEBI:36547 name: pimarane def: "A diterpene that has formula C20H36." [] synonym: "pimarane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZHFBZCDMVGRTI-HROONELDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206363 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:49192 name: pimarane diterpenoid synonym: "pimarane diterpenoid" EXACT [ChEBI:] synonym: "pimarane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36547 [Term] id: CHEBI:49191 name: momilactone A alt_id: CHEBI:58789 def: "A diterpene lactone that has formula C20H26O3." [] synonym: "3-oxo-9beta-pimara-7,15-dien-19,6beta-olide" RELATED [IUPAC:] synonym: "Momilacton A" RELATED [ChemIDplus:] synonym: "6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHXYQVSOFGNEN-JGHPTVLTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1689564 "Beilstein Registry Number" xref: ChemIDplus:51415-07-7 "CAS Registry Number" is_a: CHEBI:49192 is_a: CHEBI:49193 [Term] id: CHEBI:49195 name: 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide alt_id: CHEBI:58791 def: "A diterpene lactone that has formula C20H28O3." [] synonym: "3beta-hydroxy-6beta,18-epoxy-9beta-pimara-7,15-dien-18-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPZLJXUKZRAIQP-KSYFULEYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1261198 "Beilstein Registry Number" is_a: CHEBI:49193 is_a: CHEBI:49192 [Term] id: CHEBI:63708 name: isopimara-8(14),15-diene def: "A diterpene derived from pimarane by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds" [] synonym: "(4aS,4bS,7R,10aS)-1,1,4a,7-tetramethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene" RELATED [ChEBI:] synonym: "(-)-8(14),15-isopimaradiene" RELATED [ChEBI:] synonym: "(-)-isopimara-8(14),15-diene" RELATED [ChEBI:] synonym: "(-)-sandaracopimaradiene" RELATED [ChEBI:] synonym: "sandaracopimaradiene" RELATED [ChEBI:] synonym: "(13alpha)-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "isopimara-8(14),15-diene" EXACT [UniProt:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-QGZVKYPTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1876989 "Reaxys Registry Number" xref: CiteXplore:5950472 "PubMed citation" xref: CiteXplore:15277764 "PubMed citation" xref: SUBMITTER:21323642 "PubMed citation" is_a: CHEBI:35190 relationship: has_parent_hydride CHEBI:36547 relationship: has_role CHEBI:26619 [Term] id: CHEBI:35673 name: abietane def: "A diterpene that has formula C20H36." [] synonym: "abietane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STIVVCHBLMGYSL-ZYNAIFEFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2500550 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36762 name: abietane diterpenoid synonym: "abietane diterpenoids" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:35673 is_a: CHEBI:23849 [Term] id: CHEBI:52487 name: dehydroabietadienal def: "An abietane diterpenoid that has formula C20H28O." [] synonym: "abieta-8,11,13-trien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydroabietal" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietinal" RELATED [NIST Chemistry WebBook:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLCHPWRGSDZKL-SLFFLAALSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13601-88-2 "CAS Registry Number" xref: Beilstein:2218584 "Beilstein Registry Number" xref: ChEMBL:710566 "ChEMBL COMPOUND" is_a: CHEBI:38032 is_a: CHEBI:36762 [Term] id: CHEBI:52486 name: dehydroabietadienol def: "An abietane diterpenoid that has formula C20H30O." [] synonym: "Dehydroabeityl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietinol" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietol" RELATED [ChemIDplus:] synonym: "[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "abieta-8,11,13-trien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSKGRAGZAQRSED-SLFFLAALSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3772-55-2 "CAS Registry Number" xref: Beilstein:2563914 "Beilstein Registry Number" xref: ChEMBL:111097 "ChEMBL COMPOUND" xref: ChemIDplus:3772-55-2 "CAS Registry Number" is_a: CHEBI:38032 is_a: CHEBI:36762 [Term] id: CHEBI:52483 name: levopimaradienal def: "An abietane diterpenoid that has formula C20H30O." [] synonym: "abieta-8(14),12-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "levopimaral" RELATED [ChEBI:] synonym: "(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carbaldehyde" RELATED [IUPAC:] synonym: "levopimaradien-18-al" RELATED [ChEBI:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOPEXQKBQUUSQ-LWYYNNOASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8339068 "Beilstein Registry Number" is_a: CHEBI:38032 is_a: CHEBI:36762 [Term] id: CHEBI:52482 name: levopimaradienol def: "An abietane diterpenoid that has formula C20H32O." [] synonym: "levopimarol" RELATED [ChEBI:] synonym: "[(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "levopimaradien-18-ol" RELATED [ChEBI:] synonym: "abieta-8(14),12-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYOURYOZWLIJFB-LWYYNNOASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8344100 "Beilstein Registry Number" is_a: CHEBI:36762 is_a: CHEBI:38032 [Term] id: CHEBI:29509 name: abietal alt_id: CHEBI:656032 def: "A derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups." [] synonym: "Abietal" EXACT [KEGG COMPOUND:] synonym: "abietadienal" RELATED [ChEBI:] synonym: "abieta-7,13-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Abietinal" RELATED [KEGG COMPOUND:] synonym: "Abietaldehyde" RELATED [KEGG COMPOUND:] synonym: "abieta-7,13-dien-18-al" RELATED [UniProt:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOFSYSONRIGEAC-LWYYNNOASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6704-50-3 "CAS Registry Number" xref: Beilstein:2218592 "Beilstein Registry Number" xref: KEGG COMPOUND:C11887 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30232 is_a: CHEBI:36762 [Term] id: CHEBI:8277 name: podocarpic acid def: "An abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position." [] synonym: "(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "12-hydroxypodocarpa-8,11,13-trien-16-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Podocarpic acid" EXACT [KEGG COMPOUND:] synonym: "C17H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJILEYKNALCDDV-OIISXLGYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09171 "KEGG COMPOUND" xref: Beilstein:2220888 "Beilstein Registry Number" xref: ChEMBL:212963 "ChEMBL COMPOUND" xref: ChemIDplus:5947-49-9 "CAS Registry Number" xref: KEGG COMPOUND:5947-49-9 "CAS Registry Number" xref: Reaxys:2220888 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:36548 is_a: CHEBI:36762 [Term] id: CHEBI:29510 name: abietol def: "An abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18." [] synonym: "abietyl alcohol" RELATED [ChemIDplus:] synonym: "abieta-7,13-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "abietadienol" RELATED [ChEBI:] synonym: "Abietinol" RELATED [KEGG COMPOUND:] synonym: "Abietol" EXACT [KEGG COMPOUND:] synonym: "abieta-7,13-dien-18-ol" RELATED [UniProt:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQRUHVMVWNKUFW-LWYYNNOASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2129532 "Beilstein Registry Number" xref: KEGG COMPOUND:C11882 "KEGG COMPOUND" xref: ChemIDplus:666-84-2 "CAS Registry Number" xref: ChEMBL:213015 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:30232 is_a: CHEBI:36762 [Term] id: CHEBI:50072 name: abietadiene def: "A diterpene consisting of abietane having two C=C double bonds at unspecified positions." [] synonym: "abietadienes" RELATED [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] xref: CiteXplore:21548620 "PubMed citation" xref: Patent:JP2010148372 "Patent" relationship: has_parent_hydride CHEBI:35673 is_a: CHEBI:35190 [Term] id: CHEBI:30232 name: abieta-7,13-diene alt_id: CHEBI:29508 alt_id: CHEBI:10771 def: "An abietadiene that has formula C20H32." [] synonym: "abieta-7,13-diene" EXACT [UniProt:] synonym: "(4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene" RELATED [ChEBI:] synonym: "Abietadiene" RELATED [KEGG COMPOUND:] synonym: "(-)-Abietadiene" RELATED [KEGG COMPOUND:] synonym: "abieta-7,13-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBPXZLJCPUPNGH-CMKODMSKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2504776 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104050002 "LIPID MAPS instance" xref: KEGG COMPOUND:C11878 "KEGG COMPOUND" xref: KEGG COMPOUND:35241-40-8 "CAS Registry Number" is_a: CHEBI:50072 [Term] id: CHEBI:29616 name: abieta-8(14),12-diene def: "An abietadiene that has formula C20H32." [] synonym: "Levopimaradiene" RELATED [KEGG COMPOUND:] synonym: "abieta-8(14),12-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPVQUYRFYUDSC-CMKODMSKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3131200 "Beilstein Registry Number" xref: KEGG COMPOUND:122712-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C11879 "KEGG COMPOUND" is_a: CHEBI:50072 [Term] id: CHEBI:65037 name: miltiradiene def: "An abietadiene in which the two doule bonds are located at positions 8 and 12." [] synonym: "miltiradiene" EXACT [UniProt:] synonym: "abieta-8,12-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGVUIJDZTQIJIO-AZUAARDMSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22027823 "PubMed citation" xref: CiteXplore:19905026 "PubMed citation" xref: CiteXplore:22566191 "PubMed citation" xref: CiteXplore:22280121 "PubMed citation" xref: Reaxys:19950804 "Reaxys Registry Number" is_a: CHEBI:50072 [Term] id: CHEBI:36614 name: grayanotoxane def: "A diterpene that has formula C20H34." [] synonym: "grayanotoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBUBFCCPXFES-NPMIKPEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36505 name: labdane def: "A diterpene that has formula C20H38." [] synonym: "labdane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@H](CC[C@H](C)CC)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEWJAHURGICVRE-AISVETHESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6774712 "Beilstein Registry Number" xref: ChEMBL:714036 "ChEMBL COMPOUND" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36770 name: labdane diterpenoid def: "Any diterpenoid with a labdane skeleton." [] synonym: "labdanes" RELATED [ChEBI:] synonym: "labdane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36505 [Term] id: CHEBI:42471 name: forskolin def: "A labdane diterpenoid that has formula C22H34O7." [] synonym: "colforsina" RELATED [ChemIDplus:] synonym: "colforsin" RELATED INN [ChemIDplus:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" RELATED [ChemIDplus:] synonym: "FORSKOLIN" EXACT [PDBeChem:] synonym: "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "colforsinum" RELATED [ChemIDplus:] synonym: "colforsine" RELATED [ChemIDplus:] synonym: "C22H34O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHCQJHSOBUTRHG-KGGHGJDLSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4476140 "Patent" xref: ChemIDplus:66575-29-9 "CAS Registry Number" xref: Patent:DE2557784 "Patent" xref: PDBeChem:FOK "PDBeChem" xref: Beilstein:4300863 "Beilstein Registry Number" xref: Patent:US4088659 "Patent" xref: ChEMBL:184507 "ChEMBL COMPOUND" is_a: CHEBI:36770 [Term] id: CHEBI:42430 name: methylpiperazinoforskolin relationship: has_functional_parent CHEBI:42471 is_a: CHEBI:46920 [Term] id: CHEBI:50295 name: 1,9-dideoxyforskolin def: "A labdane diterpenoid that has formula C22H34O5." [] synonym: "(3R-(3alpha,4abeta,5beta,6beta,6aalpha,10abeta,10balpha))-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-6beta-hydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "C22H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZMDXUDDJYAIB-SUCLLAFCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64657-18-7 "CAS Registry Number" xref: Beilstein:5304980 "Beilstein Registry Number" xref: ChEMBL:545886 "ChEMBL COMPOUND" is_a: CHEBI:36770 [Term] id: CHEBI:50296 name: 9-deoxyforskolin def: "A labdane diterpenoid that has formula C22H34O6." [] synonym: "(3R,4aR,5S,6S,6aS,10S,10aS,10bS)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta-dihydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "C22H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUZLHDUTVMZSEV-WESICCPUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5999164 "Beilstein Registry Number" is_a: CHEBI:36770 [Term] id: CHEBI:9053 name: sclareol def: "A labdane diterpenoid that has formula C20H36O2." [] synonym: "(13R)-Labd-14-ene-8,13-diol" RELATED [ChemIDplus:] synonym: "labd-14-ene-8,13-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "sclareol" EXACT [UniProt:] synonym: "(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVULBTBTFGYVRC-HHUCQEJWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2054148 "Beilstein Registry Number" xref: ChEMBL:195382 "ChEMBL COMPOUND" is_a: CHEBI:36770 [Term] id: CHEBI:63683 name: (13E)-labda-7,13-dien-15-ol def: "A labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom." [] synonym: "(2E)-3-methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E)-labda-7,13-dien-15-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E)-labda-7,13-dien-15-ol" EXACT [UniProt:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC\\C(C)=C\\CO)C(C)=CC[C@@]2([H])C(C)(C)CCC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPOGKOXAZMFZNM-ATPOGHATSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13929 "MetaCyc" xref: SUBMITTER:21751328 "PubMed citation" is_a: CHEBI:36770 [Term] id: CHEBI:63707 name: syn-labda-8(17),12E,14-triene def: "A diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds." [] synonym: "(12E)-9alpha-labda-8(17),12,14-triene" RELATED [UniProt:] synonym: "(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10alpha-labda-8(17),12E,14-triene" RELATED [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=C)[C@@H](C\\C=C(/C)C=C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJVMMXUPZGOBSN-URKRXPPWSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21323642 "PubMed citation" is_a: CHEBI:35190 relationship: has_parent_hydride CHEBI:36505 [Term] id: CHEBI:64281 name: sclarene def: "A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14." [] synonym: "(+)-sclarene" RELATED [ChEBI:] synonym: "Delta(8,17.13,16.14)-labdatriene" RELATED [ChEBI:] synonym: "labda-8(17),13(16),14-triene" RELATED [ChEBI:] synonym: "(4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-en-1-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "sclarene" EXACT [UniProt:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYLKKZSVPLUGCC-CMKODMSKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12710734 "PubMed citation" xref: CiteXplore:IND43636008 "Agricola citation" xref: Reaxys:2523112 "Reaxys Registry Number" xref: Reaxys:511-02-4 "CAS Registry Number" xref: SUBMITTER:CPD-14025 "MetaCyc" xref: CiteXplore:21404436 "PubMed citation" xref: CiteXplore:20397107 "PubMed citation" xref: CiteXplore:10793256 "PubMed citation" is_a: CHEBI:35190 relationship: has_parent_hydride CHEBI:36505 [Term] id: CHEBI:64282 name: (Z)-biformene def: "A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer)." [] synonym: "(Z)-biformene" EXACT [UniProt:] synonym: "(4aR,5R,8aR)-1,1,4a-trimethyl-6-methylene-5-[(2Z)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C\\C=C(\\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJVMMXUPZGOBSN-ZMYBETPQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19934375 "Reaxys Registry Number" xref: SUBMITTER:CPD-14026 "MetaCyc" is_a: CHEBI:35190 relationship: has_parent_hydride CHEBI:36505 [Term] id: CHEBI:35708 name: rosane def: "A diterpene that has formula C20H36." [] synonym: "rosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZEZFPXHDTYEBI-UNNPPQAFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36064 name: taxane def: "A diterpene that has formula C20H36." [] synonym: "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "taxane" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPFODGZWDEEBT-QFIAKTPHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1605-68-1 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:30037 name: taxa-4,11-diene alt_id: CHEBI:29686 alt_id: CHEBI:15205 def: "A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions." [] synonym: "taxa-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxa-4,11-diene" EXACT [KEGG COMPOUND:] synonym: "Taxa-4(5),11(12)-diene" RELATED [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRJSECSOXKQMOD-HQRMLTQVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0104390002 "LIPID MAPS instance" xref: Reaxys:10366609 "Reaxys Registry Number" xref: KEGG COMPOUND:163594-75-0 "CAS Registry Number" xref: KEGG COMPOUND:C11894 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36064 is_a: CHEBI:35190 [Term] id: CHEBI:32898 name: baccatin III alt_id: CHEBI:29546 alt_id: CHEBI:13870 def: "A tetracyclic diterpenoid that has formula C31H38O11." [] synonym: "Baccatin III" EXACT [KEGG COMPOUND:] synonym: "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one" RELATED [ChemIDplus:] synonym: "C31H38O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVMSOCFBDVBLFW-VHLOTGQHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27548-93-2 "CAS Registry Number" xref: Beilstein:1445625 "Beilstein Registry Number" xref: ChEMBL:158040 "ChEMBL COMPOUND" xref: KEGG COMPOUND:27548-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C11900 "KEGG COMPOUND" is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36064 is_a: CHEBI:52557 [Term] id: CHEBI:18193 name: 10-deacetylbaccatin III alt_id: CHEBI:693 alt_id: CHEBI:11300 def: "A tetracyclic diterpenoid that has formula C29H36O10." [] synonym: "5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Deacetylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "C29H36O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWLXLRUDGLRYDR-ZHPRIASZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:508156 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11700 "KEGG COMPOUND" xref: KEGG COMPOUND:32981-86-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:32898 is_a: CHEBI:52557 [Term] id: CHEBI:63584 name: cabazitaxel def: "A tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly." [] synonym: "cabazitaxel" RELATED INN [KEGG DRUG:] synonym: "(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cabazitaxelum" RELATED INN [ChemIDplus:] synonym: "C45H57NO14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMQGVNUXMIRLCK-OAGWZNDDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB06772 "DrugBank" xref: CiteXplore:21406025 "PubMed citation" xref: ChemIDplus:183133-96-2 "CAS Registry Number" xref: CiteXplore:22229405 "PubMed citation" xref: CiteXplore:21463139 "PubMed citation" xref: CiteXplore:21734586 "PubMed citation" xref: Wikipedia:Cabazitaxel "Wikipedia" xref: CiteXplore:21748753 "PubMed citation" xref: CiteXplore:21174534 "PubMed citation" xref: CiteXplore:22079047 "PubMed citation" xref: CiteXplore:21448449 "PubMed citation" xref: CiteXplore:21770474 "PubMed citation" xref: CiteXplore:21461278 "PubMed citation" xref: ChEMBL:775699 "ChEMBL COMPOUND" xref: KEGG DRUG:D09755 "KEGG DRUG" xref: CiteXplore:22111007 "PubMed citation" xref: CiteXplore:21339064 "PubMed citation" xref: CiteXplore:22048000 "PubMed citation" xref: KEGG DRUG:183133-96-2 "CAS Registry Number" xref: Reaxys:14351224 "Reaxys Registry Number" xref: CiteXplore:21695098 "PubMed citation" xref: CiteXplore:21455038 "PubMed citation" is_a: CHEBI:52557 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:61950 relationship: has_functional_parent CHEBI:18193 [Term] id: CHEBI:32897 name: 10-deacetyl-2-debenzoylbaccatin III alt_id: CHEBI:29460 alt_id: CHEBI:11299 def: "A tetracyclic diterpenoid that has formula C22H32O9." [] synonym: "10-Deacetyl-2-debenzoylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXBWTCSJBQSGI-QOBCYHTASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11899 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32898 is_a: CHEBI:52557 [Term] id: CHEBI:45863 name: paclitaxel alt_id: CHEBI:7887 alt_id: CHEBI:45862 def: "A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark." [] synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester" RELATED [ChemIDplus:] synonym: "Paclitaxel" EXACT [KEGG COMPOUND:] synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus:] synonym: "Taxol A" RELATED [ChemIDplus:] synonym: "TAXOL" RELATED [PDBeChem:] synonym: "C47H51NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCINICONZNJXQF-MZXODVADSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Paclitaxel "Wikipedia" xref: ChEMBL:108062 "ChEMBL COMPOUND" xref: ChemIDplus:33069-62-4 "CAS Registry Number" xref: KEGG DRUG:D00491 "KEGG DRUG" xref: KEGG COMPOUND:33069-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C07394 "KEGG COMPOUND" xref: PDBeChem:TA1 "PDBeChem" is_a: CHEBI:52557 relationship: has_role CHEBI:61950 is_a: CHEBI:50367 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:35610 relationship: has_functional_parent CHEBI:32898 [Term] id: CHEBI:63859 name: 6-hydroxypaclitaxel def: "A taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position." [] synonym: "6alpha-hydroxypaclitaxel" RELATED [ChEBI:] synonym: "6-hydroxytaxol" RELATED [ChEBI:] synonym: "(2alpha,5beta,6alpha,7beta,10beta,13alpha)-4,10-diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-hydroxytaxol" RELATED [ChEBI:] synonym: "C47H51NO15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDCWHEDPSFRTDA-FJMWQILYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8105272 "Reaxys Registry Number" xref: ChemIDplus:153212-75-0 "CAS Registry Number" is_a: CHEBI:50367 is_a: CHEBI:52557 relationship: has_role CHEBI:35610 relationship: has_functional_parent CHEBI:45863 [Term] id: CHEBI:50367 name: taxane diterpenoid synonym: "taxane diterpenoid" EXACT [ChEBI:] synonym: "taxane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36064 [Term] id: CHEBI:15208 name: taxuyunnanin C def: "A taxane diterpenoid that has formula C28H40O8." [] synonym: "Taxuyunnanin C" EXACT [KEGG COMPOUND:] synonym: "taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFFHSFCOKCGBBW-VCPDXWRASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15537 "KEGG COMPOUND" xref: ChEMBL:511625 "ChEMBL COMPOUND" is_a: CHEBI:50367 [Term] id: CHEBI:11302 name: 10-desacetyltaxuyunnanin C def: "A taxane diterpenoid that has formula C26H38O7." [] synonym: "10beta-hydroxytaxa-4(20),11-diene-2alpha,5alpha,14beta-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAKDXBHPGCOTQG-SFPMZPPXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:511662 "ChEMBL COMPOUND" is_a: CHEBI:50367 [Term] id: CHEBI:30041 name: taxa-4(20),11-dien-5alpha,13alpha-diol alt_id: CHEBI:15202 alt_id: CHEBI:29682 def: "A taxane diterpenoid that has formula C20H32O2." [] synonym: "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol" RELATED [KEGG COMPOUND:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16?,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTDWDDILICLAEK-FCEMJYOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11897 "KEGG COMPOUND" xref: KEGG COMPOUND:357436-25-0 "CAS Registry Number" is_a: CHEBI:50367 [Term] id: CHEBI:30038 name: taxa-4(20),11-dien-5alpha-ol alt_id: CHEBI:29684 alt_id: CHEBI:15203 def: "A taxane diterpenoid that has formula C20H32O." [] synonym: "taxa-4(20),11-dien-5alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxa-4(20),11(12)-dien-5alpha-ol" RELATED [KEGG COMPOUND:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17?,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHDGSWAXTYWVOP-TZLDQEOQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11895 "KEGG COMPOUND" xref: KEGG COMPOUND:178888-02-3 "CAS Registry Number" is_a: CHEBI:50367 [Term] id: CHEBI:63663 name: 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate def: "A taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups." [] synonym: "10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT [UniProt:] synonym: "10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHXOPJUQEGBFTQ-WDHPPJNLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12729625 "PubMed citation" is_a: CHEBI:50367 [Term] id: CHEBI:4672 name: docetaxel anhydrous def: "A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group." [] synonym: "TXL" RELATED [DrugBank:] synonym: "Docetaxel anhydrous" EXACT [KEGG COMPOUND:] synonym: "Docetaxel" RELATED [KEGG COMPOUND:] synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol" RELATED [ChEBI:] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel" RELATED [ChEBI:] synonym: "C43H53NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP253738 "Patent" xref: DrugBank:DB01248 "DrugBank" xref: KEGG COMPOUND:C11231 "KEGG COMPOUND" xref: ChemIDplus:114977-28-5 "CAS Registry Number" xref: Beilstein:4290183 "Beilstein Registry Number" xref: ChEMBL:109097 "ChEMBL COMPOUND" xref: KEGG DRUG:D07866 "KEGG DRUG" xref: KEGG COMPOUND:114977-28-5 "CAS Registry Number" xref: Wikipedia:Docetaxel "Wikipedia" xref: Patent:US4814470 "Patent" is_a: CHEBI:52557 relationship: has_parent_hydride CHEBI:36064 relationship: has_role CHEBI:35610 [Term] id: CHEBI:36765 name: gibberellane is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36766 [Term] id: CHEBI:36766 name: ent-gibberellane is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36765 [Term] id: CHEBI:36768 name: casbane is_a: CHEBI:35190 [Term] id: CHEBI:17695 name: casbene alt_id: CHEBI:13949 alt_id: CHEBI:23049 alt_id: CHEBI:3444 def: "A diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position." [] synonym: "(2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Casbene" EXACT [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\C2C(CC\\C(C)=C\\CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMVJDFTNPZVMB-QOCMWZQCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16662367 "PubMed citation" xref: CiteXplore:16664817 "PubMed citation" xref: CiteXplore:16660566 "PubMed citation" xref: LIPID MAPS:LMPR0104290001 "LIPID MAPS instance" xref: Reaxys:5269179 "Reaxys Registry Number" xref: KEGG COMPOUND:C01414 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36768 is_a: CHEBI:35190 relationship: has_role CHEBI:35718 [Term] id: CHEBI:37526 name: tigliane def: "A diterpene that has formula C20H34." [] synonym: "Tiglian" RELATED [ChEBI:] synonym: "(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "tigliane" EXACT [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)C[C@@]1([H])[C@@]1([H])[C@H](C)C[C@]3([H])[C@]([H])([C@]1([H])C[C@@H](C)C2)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGVXVPQJMYMMIH-HKDZDBKOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67707-87-3 "CAS Registry Number" is_a: CHEBI:35190 is_a: CHEBI:35662 [Term] id: CHEBI:8116 name: phorbol def: "A diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions." [] synonym: "Phorbol" EXACT [KEGG COMPOUND:] synonym: "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one" RELATED [ChEBI:] synonym: "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on" RELATED [ChemIDplus:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGVLYPPODPLXMB-UBTYZVCOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09155 "KEGG COMPOUND" xref: Beilstein:2341335 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0104330001 "LIPID MAPS instance" xref: KEGG COMPOUND:17673-25-5 "CAS Registry Number" xref: ChemIDplus:17673-25-5 "CAS Registry Number" xref: ChEMBL:308445 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:37526 is_a: CHEBI:23849 [Term] id: CHEBI:37532 name: phorbol ester def: "Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C." [] synonym: "phorbol ester" EXACT [ChEBI:] relationship: has_functional_parent CHEBI:8116 is_a: CHEBI:33308 [Term] id: CHEBI:37537 name: phorbol 13-acetate 12-myristate alt_id: CHEBI:746 alt_id: CHEBI:745 def: "A phorbol ester that has formula C36H56O8." [] synonym: "12-O-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "12-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "phorbol 12-tetradecanoate 13-acetate" RELATED [ChemIDplus:] synonym: "phorbol-12-myristate-13-acetate" RELATED [ChEBI:] synonym: "Phorbol 12-myristate 13-acetate" RELATED [KEGG COMPOUND:] synonym: "PMA" RELATED [ChemIDplus:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetradecanoylphorbol acetate" RELATED [ChemIDplus:] synonym: "C36H56O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHEDXBVPIONUQT-RGYGYFBISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:228763 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05151 "KEGG COMPOUND" xref: KEGG COMPOUND:16561-29-8 "CAS Registry Number" xref: ChemIDplus:2407201 "Beilstein Registry Number" xref: ChemIDplus:16561-29-8 "CAS Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:45127 name: phorbol 13-acetate alt_id: CHEBI:37538 alt_id: CHEBI:45121 def: "A phorbol ester that has formula C22H30O7." [] synonym: "phorbol-13-acetate" RELATED [ChemIDplus:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbol 13-monoacetate" RELATED [ChemIDplus:] synonym: "13-ACETYLPHORBOL" RELATED [PDBeChem:] synonym: "C22H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDSVJYOOAPRSDA-RPCQODIISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32752-29-7 "CAS Registry Number" xref: Beilstein:2342543 "Beilstein Registry Number" xref: PDBeChem:PRB "PDBeChem" is_a: CHEBI:37532 [Term] id: CHEBI:4660 name: 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) def: "A phorbol ester that has formula C27H38O7." [] synonym: "12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)" RELATED [ChemIDplus:] synonym: "(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate" RELATED [KEGG COMPOUND:] synonym: "Diterpenoid EF-D" RELATED [KEGG COMPOUND:] synonym: "C27H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSLYAARSBMQOF-NBJLYKDOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25090-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C09086 "KEGG COMPOUND" xref: KEGG COMPOUND:25090-73-7 "CAS Registry Number" xref: ChEMBL:546020 "ChEMBL COMPOUND" xref: Beilstein:2685829 "Beilstein Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:744 name: 16-hydroxyphorbol 13-decanoate 12-palmitate def: "A phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively." [] synonym: "12-O-hexadecanoyl-16-hydroxyphorbol-13-acetate" RELATED [ChemIDplus:] synonym: "Croton factor F1" RELATED [KEGG COMPOUND:] synonym: "(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-O-Palmitoyl-16-hydroxyphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "C38H60O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYHBGVHTKOPQDM-SGPTVBMASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:53202-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C09153 "KEGG COMPOUND" xref: Beilstein:2320230 "Beilstein Registry Number" xref: ChemIDplus:53202-98-5 "CAS Registry Number" xref: Reaxys:2320230 "Reaxys Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:743 name: pedilstatin def: "A phorbol ester that has formula C30H40O7." [] synonym: "(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate" RELATED [ChEBI:] synonym: "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "C30H40O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALKHEZOKTHCOBM-GTBZSHDQSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584249 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09143 "KEGG COMPOUND" xref: Beilstein:9307428 "Beilstein Registry Number" xref: KEGG COMPOUND:70028-76-1 "CAS Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:4941 name: 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate def: "A phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively." [] synonym: "Euphorbia factor Ti2" RELATED [KEGG COMPOUND:] synonym: "(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z,4E,6E)-deca-2,4,6-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZIPPZZEKIZPCY-PYANXVGJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09091 "KEGG COMPOUND" xref: KEGG COMPOUND:64180-96-7 "CAS Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:48937 name: phytane def: "A diterpene that has formula C20H42." [] synonym: "2,6,10,14-tetramethylhexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytan" RELATED [NIST Chemistry WebBook:] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGYKPYDKXLHNTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1744639 "Beilstein Registry Number" xref: NIST Chemistry WebBook:638-36-8 "CAS Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:48936 name: 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one def: "A diterpenoid that has formula C20H40O4." [] synonym: "1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWYIWRSDKQRFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10812805 "Beilstein Registry Number" is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:48937 [Term] id: CHEBI:48925 name: Phytophthora mating hormone alpha1 def: "A 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one that has formula C20H40O4." [] synonym: "(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWYIWRSDKQRFM-SOAMZJECSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48936 [Term] id: CHEBI:50060 name: ent-cassa-12,15-diene def: "A diterpene that has formula C20H32." [] synonym: "5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene" RELATED [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQPDOKGAOXSRJD-SVEODPQUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9644185 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:63662 name: 11alpha-hydroxy-ent-cassa-12,15-diene def: "A diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene." [] synonym: "13-ethenyl-14beta-methyl-5beta,8alpha,9beta,10alpha-podocarp-12-en-11alpha-ol" RELATED [ChEBI:] synonym: "ent-11beta-hydroxycassa-12,15-diene" RELATED [UniProt:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVNGTMWSHFUMFR-UKQDEDAGSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19825834 "PubMed citation" is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:50060 [Term] id: CHEBI:50062 name: pimaradiene synonym: "C20H32" RELATED FORMULA [ChEBI:] is_a: CHEBI:35190 [Term] id: CHEBI:50063 name: ent-pimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "5beta,9beta,10alpha,13alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-JYBIWHBTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3092745 "Beilstein Registry Number" xref: Beilstein:4678476 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50064 name: ent-pimara-9(11),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "5beta,10alpha,13alpha-pimara-9(11),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIRMOOCHGJGPKG-RKOGWWSCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6568574 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50061 name: ent-sandaracopimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "ent-sandaracopimaradiene" RELATED [ChEBI:] synonym: "5beta,9beta,10alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-LFGUQSLTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6568578 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:8210 name: pimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "Pimaradiene" RELATED [KEGG COMPOUND:] synonym: "8(14),15-sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] synonym: "pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "sandaracopimara-8(14),15-diene" RELATED [NIST Chemistry WebBook:] synonym: "[4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-RAUXBKROSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1686-61-9 "CAS Registry Number" xref: Beilstein:2213371 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1686-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C06086 "KEGG COMPOUND" is_a: CHEBI:50062 [Term] id: CHEBI:50067 name: 9beta-pimara-7,15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "9beta-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOVNILQQQZROK-PIKOESSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5478820 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50068 name: stemod-13(17)-ene def: "A diterpene that has formula C20H32." [] synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" RELATED [IUPAC:] synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CCC(=C)[C@@H](C2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNNRCBBKCVNPSC-VDWQKOAOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10812290 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50069 name: stemar-13-ene def: "A diterpene that has formula C20H32." [] synonym: "(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCRAOCBPZAIHJQ-QBYKVAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5334696 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50302 name: terpentetriene def: "A diterpene that has formula C20H32." [] synonym: "(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTIVNEHSCKVQIB-IYWMVGAKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 [Term] id: CHEBI:52280 name: isopimara-7,15-diene def: "A diterpene that has formula C20H32." [] synonym: "(13S)-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOVNILQQQZROK-QGZVKYPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C18211 "KEGG COMPOUND" xref: Beilstein:2108590 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:52485 name: isopimara-7,15-dienal def: "A carbotricyclic compound that has formula C20H30O." [] synonym: "(1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde" RELATED [ChEBI:] synonym: "(13S)-pimara-7,15-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "isopimarinal" RELATED [ChEBI:] synonym: "isopimaral" RELATED [ChEBI:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLLZQKHFTCHPED-VYJAJWGXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2143815 "Beilstein Registry Number" is_a: CHEBI:38032 is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:52280 [Term] id: CHEBI:52484 name: isopimara-7,15-dienol def: "A carbotricyclic compound that has formula C20H32O." [] synonym: "18-Hydroxy-isopimaradien" RELATED [ChEBI:] synonym: "7,15-Isopimaradien-18-ol" RELATED [ChEBI:] synonym: "(13S)-pimara-7,15-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "isopimarinol" RELATED [ChEBI:] synonym: "Isopimara-7,15-dien-19-ol" RELATED [ChEBI:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUEINKIQNGZKPL-VYJAJWGXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2132408 "Beilstein Registry Number" xref: ChemIDplus:83692-05-1 "CAS Registry Number" is_a: CHEBI:38032 is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:52280 [Term] id: CHEBI:52461 name: elisabethatriene def: "A diterpene that has formula C20H32." [] synonym: "(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTMNMDQQDKQKIE-INDMIFKZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8710669 "Beilstein Registry Number" xref: ChEMBL:589089 "ChEMBL COMPOUND" is_a: CHEBI:35190 [Term] id: CHEBI:52463 name: fusicocca-2,10(14)-diene def: "A diterpene that has formula C20H32." [] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZSFDLBSQBBRAM-GZRFBZBPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 [Term] id: CHEBI:59687 name: halimane def: "A diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1." [] synonym: "1,2,5,5-tetramethyl-1-(3-methylpentyl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXJJLJZFOECNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15719101 "PubMed citation" is_a: CHEBI:35190 is_a: CHEBI:35662 [Term] id: CHEBI:59686 name: halimane diterpenoid def: "A diterpenoid compound having a halimane skeleton." [] synonym: "halimane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:59687 [Term] id: CHEBI:59694 name: (4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene def: "A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685)." [] synonym: "edaxadiene" RELATED [ChEBI:] synonym: "(4aS,5R,9R,11S)-8-ethenyl-1,1,5,8,11-pentamethyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVOPFKOBFNNZTP-HQCSLPMPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15568794 "PubMed citation" xref: Beilstein:12141156 "Beilstein Registry Number" is_a: CHEBI:59686 [Term] id: CHEBI:60689 name: cembrane def: "A 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12." [] synonym: "1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHORCXXUZJAMPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1786-12-5 "CAS Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:60687 name: cembrane diterpenoid is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:60689 [Term] id: CHEBI:525464 name: cembra-2,7,11-triene-4,6-diol alt_id: CHEBI:959 def: "A cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity." [] synonym: "(1S,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-(propan-2-yl)cyclotetradeca-4,8,13-triene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol" RELATED [ChEMBL:] synonym: "2,7,11-Cembratrien-4,6-diol" RELATED [KEGG COMPOUND:] synonym: "C20H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\[C@H](O)C[C@](C)(O)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVKDDXPCFBMOV-PTDQARIVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:18177013 "PubMed citation" xref: KEGG COMPOUND:C09072 "KEGG COMPOUND" xref: ChemIDplus:57605-80-8 "CAS Registry Number" xref: KEGG COMPOUND:57605-80-8 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:60687 [Term] id: CHEBI:35192 name: sesterterpene def: "A C25 terpene." [] synonym: "sesterterpenes" RELATED [IUPAC:] synonym: "Sesterterpen" RELATED [ChEBI:] synonym: "sesterterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "sesterterpeno" RELATED [IUPAC:] synonym: "sesterterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:36552 name: ophiobolane def: "A sesterterpene that has formula C25H46." [] synonym: "ophiobolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDDRLCGKYATUCE-UTBISNFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2967257 "Beilstein Registry Number" is_a: CHEBI:35192 is_a: CHEBI:35662 [Term] id: CHEBI:59367 name: scalarane def: "A hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids." [] synonym: "4,4,8,17,17a-pentamethyl-17a-homoandrostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44/c1-17-9-10-20-23(5,18(17)2)15-12-21-24(6)14-8-13-22(3,4)19(24)11-16-25(20,21)7/h17-21H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,23-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVFFAMRIFGYUEO-NWZCTALXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35192 [Term] id: CHEBI:35191 name: triterpene def: "A C30 terpene." [] synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "triterpenes" RELATED [IUPAC:] synonym: "triterpeno" RELATED [IUPAC:] synonym: "triterpenos" RELATED [IUPAC:] synonym: "Triterpen" RELATED [ChEBI:] is_a: CHEBI:35186 [Term] id: CHEBI:36488 name: dammarane def: "A triterpene that has formula C30H54." [] synonym: "dammarane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORMXZNMRWBSTK-LGFJJATJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:545-22-2 "CAS Registry Number" xref: Beilstein:2530192 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:62447 name: dammara-20,24-diene def: "A triterpene that is dammarane containing one double bond between the 20 and 21 positions, and another between the 24 and 25 positions." [] synonym: "dammara-18(28),21-diene" RELATED [ChEBI:] synonym: "dammara-20,24-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEXOMBPXHYAKHY-YCJSVCQFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8116622 "Reaxys Registry Number" xref: MetaCyc:CPD-10642 "MetaCyc" xref: CiteXplore:18790509 "PubMed citation" is_a: CHEBI:35191 relationship: has_parent_hydride CHEBI:36488 is_a: CHEBI:35341 [Term] id: CHEBI:36473 name: gammacerane def: "A triterpene that has formula C30H52." [] synonym: "gammacerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDUDLLAGYKHBNK-QPYQYMOUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2562711 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0106220002 "LIPID MAPS instance" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:9493 name: tetrahymanol def: "A pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure." [] synonym: "tetrahymanol" EXACT [UniProt:] synonym: "gammaceran-3beta-ol" RELATED [IUPAC:] synonym: "Tetrahymanol" EXACT [KEGG COMPOUND:] synonym: "gammaceran-21alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFNSRKHIVITRJP-VJBYBJRLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2130-17-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0106210001 "LIPID MAPS instance" xref: ChEMBL:543900 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06083 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36473 is_a: CHEBI:25872 [Term] id: CHEBI:36482 name: hopane def: "A triterpene that has formula C30H52." [] synonym: "hopane" EXACT IUPAC_NAME [IUPAC:] synonym: "A'-neogammacerane" RELATED [ChemIDplus:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRLNBWWGLOPJIC-PYQRSULMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2217001 "Beilstein Registry Number" xref: ChemIDplus:471-62-5 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36484 name: hopan-22-ol alt_id: CHEBI:4649 alt_id: CHEBI:14411 def: "A hopanoid that has formula C30H52O." [] synonym: "Hopan-22-ol" EXACT [KEGG COMPOUND:] synonym: "22-Hopanol" RELATED [KEGG COMPOUND:] synonym: "Diplopterol" RELATED [KEGG COMPOUND:] synonym: "29,29-dimethyl-21,30-dinorgammaceran-29-ol" RELATED [IUPAC:] synonym: "A'-neogammaceran-22-ol" RELATED [ChemIDplus:] synonym: "hopan-22-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "22-hydroxyhopane" RELATED [ChemIDplus:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNJBOAVCVAVRGR-UDCAXGDQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR04000002 "LIPID MAPS instance" xref: KEGG COMPOUND:C06309 "KEGG COMPOUND" xref: KEGG COMPOUND:1721-59-1 "CAS Registry Number" xref: ChemIDplus:1721-59-1 "CAS Registry Number" xref: Beilstein:2566100 "Beilstein Registry Number" is_a: CHEBI:51963 relationship: has_parent_hydride CHEBI:36482 [Term] id: CHEBI:4648 name: hop-22(29)-ene def: "A triterpene consisting of hopane having a C=C double bond at the 22(29)-position." [] synonym: "Hop-22(29)-ene" EXACT [KEGG COMPOUND:] synonym: "A'-neogammacer-22(29)-ene" RELATED [ChemIDplus:] synonym: "hop-22(29)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diploptene" RELATED [KEGG COMPOUND:] synonym: "22(29)-Hopene" RELATED [KEGG COMPOUND:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHXYJYBYNZMZKX-PYQRSULMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06310 "KEGG COMPOUND" xref: CiteXplore:7550095 "PubMed citation" xref: KEGG COMPOUND:1615-91-4 "CAS Registry Number" xref: CiteXplore:8839970 "PubMed citation" xref: CiteXplore:11537761 "PubMed citation" xref: Reaxys:2419865 "Reaxys Registry Number" xref: CiteXplore:11377875 "PubMed citation" xref: ChemIDplus:1615-91-4 "CAS Registry Number" xref: Beilstein:2419865 "Beilstein Registry Number" xref: ChEMBL:544173 "ChEMBL COMPOUND" relationship: has_parent_hydride CHEBI:36482 is_a: CHEBI:35191 [Term] id: CHEBI:20265 name: lanostane def: "A triterpene that has formula C30H54." [] synonym: "4,4,14-trimethylcholestane" RELATED [ChemIDplus:] synonym: "[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "(5alpha)-4,4,14-trimethylcholestane" RELATED [NIST Chemistry WebBook:] synonym: "lanostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQIOPEXWVBIZAV-ZKYCIREVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3137145 "Beilstein Registry Number" xref: NIST Chemistry WebBook:474-20-4 "CAS Registry Number" xref: ChemIDplus:474-20-4 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:37778 name: cycloartane def: "A triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions." [] synonym: "9,19-Cyclolanostane" RELATED [ChemIDplus:] synonym: "9beta,19-cyclolanostane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloorthane" RELATED [ChemIDplus:] synonym: "4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane" RELATED [JCBN:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSLYZLYLUUIFGZ-JRUDBKCSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3207210 "Beilstein Registry Number" xref: Beilstein:3207211 "Beilstein Registry Number" xref: Reaxys:3207211 "Reaxys Registry Number" xref: ChemIDplus:511-64-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20265 is_a: CHEBI:35191 [Term] id: CHEBI:37777 name: cimigenol def: "A triterpenoid that has formula C30H48O5." [] synonym: "(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNBHUROFMYCHGI-IEUUZZHOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1356354 "Beilstein Registry Number" is_a: CHEBI:36615 relationship: has_parent_hydride CHEBI:37778 [Term] id: CHEBI:37781 name: cimicifoetiside synonym: "cimicifoetiside" EXACT [ChEBI:] synonym: "cimicifoetisides" RELATED [ChEBI:] is_a: CHEBI:37782 relationship: has_functional_parent CHEBI:37777 [Term] id: CHEBI:37779 name: cimicifoetiside A def: "A cimicifoetiside that has formula C37H58O10." [] synonym: "cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "(23R,24S)-15alpha,25-dihydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H58O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGLQSEIGKREACI-VYWUFNEXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37781 [Term] id: CHEBI:37780 name: cimicifoetiside B def: "A cimicifoetiside that has formula C39H60O11." [] synonym: "(23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" RELATED [ChEBI:] synonym: "(23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "C39H60O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEGQLBLXWGMCY-HNGFUVDTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37781 [Term] id: CHEBI:52551 name: stichloroside C1 def: "A pentacyclic triterpenoid that has formula C68H110O32." [] synonym: "(23S)-3beta-{[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranosyl]oxy}-18-oxo-18,20-epoxy-9beta-lanost-7-en-23-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H110O32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHVCWYKNFLTBKL-KEHXOTTASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5326945 "Beilstein Registry Number" is_a: CHEBI:25872 relationship: has_role CHEBI:24127 is_a: CHEBI:24400 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:3941 name: cucurbitacin B def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated." [] synonym: "(2S,4R,23E)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 25-acetate" RELATED [ChemIDplus:] synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanosta-5,23-dien-25-yl acetate" RELATED [ChEBI:] synonym: "1,2-dihydro-alpha-elaterin" RELATED [ChemIDplus:] synonym: "C32H46O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXQKXEUSCPEQRD-DKRGWESNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08794 "KEGG COMPOUND" xref: KEGG COMPOUND:6199-67-3 "CAS Registry Number" xref: CiteXplore:20153103 "PubMed citation" xref: ChemIDplus:6199-67-3 "CAS Registry Number" xref: Reaxys:2068869 "Reaxys Registry Number" xref: CiteXplore:21344491 "PubMed citation" xref: CiteXplore:18561312 "PubMed citation" xref: CiteXplore:5640163 "PubMed citation" xref: CiteXplore:19700240 "PubMed citation" xref: CiteXplore:20483353 "PubMed citation" xref: CiteXplore:18442812 "PubMed citation" xref: LIPID MAPS:LMST01010104 "LIPID MAPS instance" xref: CiteXplore:4384331 "PubMed citation" xref: CiteXplore:18309509 "PubMed citation" is_a: CHEBI:16219 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:62217 name: 23,24-dihydrocucurbitacin B def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated." [] synonym: "(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanost-5-en-25-yl acetate" RELATED [ChEBI:] synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanost-5-ene-3,11,22-trione, 25-acetate" RELATED [ChEBI:] synonym: "25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione" RELATED [ChEBI:] synonym: "dihydrocucurbitacin B" RELATED [ChEBI:] synonym: "C32H48O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZJJDOYZVRUEDY-NRNCYQGDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3189530 "Reaxys Registry Number" xref: ChEMBL:666971 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:3941 is_a: CHEBI:17320 [Term] id: CHEBI:3943 name: cucurbitacin D def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23." [] synonym: "Elatericin A" RELATED [ChemIDplus:] synonym: "Elatericine A" RELATED [ChemIDplus:] synonym: "(2S,4R,23E)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholesta-5,23-diene-1,11,22-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "(23E)-2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbita-5,23-diene-3,11,22-trione" RELATED [ChEBI:] synonym: "(23E)-2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione" RELATED [ChEBI:] synonym: "C30H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPHMISUTWFFKJ-QJNWWGCFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3877-86-9 "CAS Registry Number" xref: CiteXplore:8858910 "PubMed citation" xref: CiteXplore:20926322 "PubMed citation" xref: CiteXplore:4384331 "PubMed citation" xref: KEGG COMPOUND:C08796 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010106 "LIPID MAPS instance" xref: Reaxys:2068583 "Reaxys Registry Number" xref: CiteXplore:21184524 "PubMed citation" xref: CiteXplore:19185617 "PubMed citation" xref: ChemIDplus:3877-86-9 "CAS Registry Number" is_a: CHEBI:16219 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:36485 name: lupane def: "A triterpene that has formula C30H52." [] synonym: "lupane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKMDIWKRKQFYPH-VIUFNMEASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:464-99-3 "CAS Registry Number" xref: Beilstein:2562721 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36481 name: oleanane def: "A triterpene that has formula C30H52." [] synonym: "oleanane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCNKUCWWHVTTBY-KQCVGMHHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3140799 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:30853 name: glycyrrhetinic acid alt_id: CHEBI:24417 alt_id: CHEBI:5507 def: "A pentacyclic triterpenoid that has formula C30H46O4." [] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18beta-glycyrrhetic acid" RELATED [ChemIDplus:] synonym: "Glycyrrhetinic acid" EXACT [KEGG COMPOUND:] synonym: "Enoxolone" RELATED [KEGG COMPOUND:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-YKLVYJNSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:471-53-4 "CAS Registry Number" xref: Beilstein:2229654 "Beilstein Registry Number" xref: ChEMBL:487585 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02283 "KEGG COMPOUND" xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number" xref: KEGG COMPOUND:471-53-4 "CAS Registry Number" is_a: CHEBI:25872 relationship: is_conjugate_acid_of CHEBI:17573 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:16317 name: 3alpha-hydroxyglycyrrhetinic acid alt_id: CHEBI:1714 alt_id: CHEBI:11906 alt_id: CHEBI:19958 def: "A pentacyclic triterpenoid that has formula C30H46O4." [] synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3betaH-glycyrrhetinate" RELATED [ChEBI:] synonym: "3betaH-glycyrrhetinic acid" RELATED [ChEBI:] synonym: "3alpha-Hydroxyglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxyglycyrrhetinic acid" EXACT [UniProt:] synonym: "3-alpha-hydroxyglycyrrhetinate" RELATED [ChEBI:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-GBWCSKBLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:697960 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 relationship: is_conjugate_acid_of CHEBI:57729 is_a: CHEBI:25872 [Term] id: CHEBI:16404 name: 3-oxoglycyrrhetinic acid alt_id: CHEBI:1638 alt_id: CHEBI:11874 alt_id: CHEBI:20170 def: "A pentacyclic triterpenoid that has formula C30H44O4." [] synonym: "3,11-dioxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "3-oxoglycyrrhetinic acid" EXACT [UniProt:] synonym: "C30H44O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:577093 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02943 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 relationship: is_conjugate_acid_of CHEBI:57760 is_a: CHEBI:25872 [Term] id: CHEBI:37659 name: oleanolic acid def: "A pentacyclic triterpenoid that has formula C30H48O3." [] synonym: "Astrantiagenin C" RELATED [ChemIDplus:] synonym: "Giganteumgenin C" RELATED [ChemIDplus:] synonym: "Oleanic acid" RELATED [ChemIDplus:] synonym: "Caryophyllin" RELATED [ChemIDplus:] synonym: "3beta-hydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Virgaureagenin B" RELATED [ChemIDplus:] synonym: "C30H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:508-02-1 "CAS Registry Number" xref: ChEMBL:272779 "ChEMBL COMPOUND" xref: Wikipedia:Oleanolic_Acid "Wikipedia" relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:25872 [Term] id: CHEBI:39212 name: spinosic acid A def: "A pentacyclic triterpenoid that has formula C30H48O4." [] synonym: "3beta,19beta-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Spinossaeure" RELATED [ChEBI:] synonym: "C30H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFALHTDSQSJCFC-HFYZCPLSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32205-23-5 "CAS Registry Number" xref: Beilstein:2229042 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37659 is_a: CHEBI:25872 [Term] id: CHEBI:5580 name: gypsogenin def: "A pentacyclic triterpenoid that has formula C30H46O4." [] synonym: "Astrantiagenin D" RELATED [ChemIDplus:] synonym: "Gypsophilasapogenin" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-23-oxoolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Saponin-gypsophila" RELATED [ChemIDplus:] synonym: "Gypsogenin" EXACT [KEGG COMPOUND:] synonym: "Gypsophilasaponin" RELATED [ChemIDplus:] synonym: "Githagenin" RELATED [ChemIDplus:] synonym: "Albsapogenin" RELATED [ChemIDplus:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMHCWDVPABYZMC-MYPRUECHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:639-14-5 "CAS Registry Number" xref: Beilstein:3228001 "Beilstein Registry Number" xref: KEGG COMPOUND:C08950 "KEGG COMPOUND" xref: ChemIDplus:639-14-5 "CAS Registry Number" is_a: CHEBI:25872 relationship: has_functional_parent CHEBI:37659 [Term] id: CHEBI:30815 name: moronic acid def: "A pentacyclic triterpenoid that has formula C30H46O3." [] synonym: "(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid" RELATED [IUPAC:] synonym: "3-oxoolean-18-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYJVVZWBKIXQQ-QALSDZMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2786392 "Beilstein Registry Number" xref: Beilstein:2913336 "Beilstein Registry Number" xref: ChEMBL:582870 "ChEMBL COMPOUND" xref: ChemIDplus:6713-27-5 "CAS Registry Number" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:27408 name: avenacin A-1 alt_id: CHEBI:2935 alt_id: CHEBI:22677 def: "A sapogenin glycoside that has formula C55H83NO21." [] synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Avenacin A-1" EXACT [KEGG COMPOUND:] synonym: "C55H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYXUBXTYGFJFEH-PFTGTSLFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08926 "KEGG COMPOUND" xref: KEGG COMPOUND:90547-90-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:26605 [Term] id: CHEBI:50481 name: bayogenin def: "A pentacyclic triterpenoid that has formula C30H48O5." [] synonym: "2beta,3beta,23-trihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2beta,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid" RELATED [ChemIDplus:] synonym: "2beta,23-dihydroxyoleanolic acid" RELATED [ChEBI:] synonym: "C30H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWNHLTKFBKYDOJ-JEERONPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6989-24-8 "CAS Registry Number" xref: Beilstein:2712722 "Beilstein Registry Number" xref: ChEMBL:1260366 "ChEMBL COMPOUND" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:2999 name: bayogenin 3-O-cellobioside def: "A cellobioside that has formula C42H68O15." [] synonym: "Bayogenin 3-O-cellobioside" EXACT [KEGG COMPOUND:] synonym: "3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H68O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPGGSOQFNPVJI-XXRVHFCASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08932 "KEGG COMPOUND" xref: KEGG COMPOUND:92622-05-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:50481 is_a: CHEBI:50485 [Term] id: CHEBI:9209 name: soyasapogenol B def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions." [] synonym: "soyasapogenol B" EXACT [UniProt:] synonym: "soyasapogenol-B" RELATED [ChEBI:] synonym: "24-hydroxysophoradiol" RELATED [MetaCyc:] synonym: "(3beta,22beta)-olean-12-ene-3,22,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOQAQNKGFOLRGT-UXXABWCISA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-7610 "MetaCyc" xref: Patent:WO0181612 "Patent" xref: CiteXplore:21480462 "PubMed citation" xref: ChemIDplus:595-15-3 "CAS Registry Number" xref: ChEMBL:1239295 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08980 "KEGG COMPOUND" xref: CiteXplore:16478469 "PubMed citation" xref: KEGG COMPOUND:595-15-3 "CAS Registry Number" xref: CiteXplore:12172845 "PubMed citation" xref: Reaxys:4911811 "Reaxys Registry Number" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:62867 name: soyasaponin III def: "A saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." [] synonym: "(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H68O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKIHRVKXRCAJFQ-AHBDIROXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19338335 "PubMed citation" xref: CiteXplore:16503561 "PubMed citation" xref: CiteXplore:12706705 "PubMed citation" xref: CiteXplore:7685635 "PubMed citation" xref: ChemIDplus:55304-02-4 "CAS Registry Number" xref: CiteXplore:9581521 "PubMed citation" xref: CiteXplore:14769534 "PubMed citation" xref: CiteXplore:10985074 "PubMed citation" xref: CiteXplore:1367788 "PubMed citation" xref: CiteXplore:12951488 "PubMed citation" xref: CiteXplore:20350545 "PubMed citation" xref: CiteXplore:9501471 "PubMed citation" xref: MetaCyc:CPD-13254 "MetaCyc" xref: CiteXplore:15113177 "PubMed citation" xref: Reaxys:5721861 "Reaxys Registry Number" is_a: CHEBI:60583 relationship: has_functional_parent CHEBI:9209 is_a: CHEBI:25872 relationship: has_role CHEBI:62868 relationship: has_role CHEBI:50266 relationship: is_conjugate_acid_of CHEBI:62911 [Term] id: CHEBI:9211 name: soyasaponin I def: "A saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." [] synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" RELATED [IUPAC:] synonym: "soyasaponin 1" RELATED [ChEBI:] synonym: "soyasaponin Bb" RELATED [ChEBI:] synonym: "C48H78O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:605787 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08983 "KEGG COMPOUND" xref: Patent:JP2010018552 "Patent" xref: ChemIDplus:51330-27-9 "CAS Registry Number" xref: CiteXplore:20350545 "PubMed citation" xref: CiteXplore:9501471 "PubMed citation" xref: Reaxys:5375730 "Reaxys Registry Number" xref: CiteXplore:19060406 "PubMed citation" xref: CiteXplore:9491761 "PubMed citation" xref: CiteXplore:11394903 "PubMed citation" xref: MetaCyc:CPD-13255 "MetaCyc" xref: KEGG COMPOUND:51330-27-9 "CAS Registry Number" xref: CiteXplore:20923188 "PubMed citation" xref: CiteXplore:1294698 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:60583 relationship: has_functional_parent CHEBI:9209 relationship: has_role CHEBI:62915 relationship: is_conjugate_acid_of CHEBI:62916 [Term] id: CHEBI:62440 name: soyasapogenol A def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions." [] synonym: "soyasapogenol A" EXACT [UniProt:] synonym: "3beta,21beta,22beta,24-tetrahydroxyolean-12-ene" RELATED [ChEBI:] synonym: "(3beta,4beta,21beta,22beta)-olean-12-ene-3,21,22,23-tetrol" RELATED [ChemIDplus:] synonym: "(3beta,21beta,22beta)-olean-12-ene-3,21,22,24-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "soyasapogenol-A" RELATED [ChEBI:] synonym: "C30H50O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDDWAYFUFNQLRZ-KJVHGCRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17419 "KEGG COMPOUND" xref: KEGG COMPOUND:508-01-0 "CAS Registry Number" xref: ChemIDplus:508-01-0 "CAS Registry Number" xref: MetaCyc:CPD-13251 "MetaCyc" xref: ChEMBL:1239294 "ChEMBL COMPOUND" xref: CiteXplore:12172845 "PubMed citation" xref: Reaxys:4888334 "Reaxys Registry Number" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:62444 name: soyasapogenol E def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22." [] synonym: "(3beta)-3,24-dihydroxyolean-12-en-22-one" EXACT IUPAC_NAME [IUPAC:] synonym: "soyasapogenol E" EXACT [UniProt:] synonym: "soyasapogenol-E" RELATED [ChEBI:] synonym: "C30H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNRBOAGVUNHDIL-LMZUXBMISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5774990 "Reaxys Registry Number" xref: KEGG COMPOUND:C17420 "KEGG COMPOUND" xref: ChEMBL:584510 "ChEMBL COMPOUND" xref: CiteXplore:10919372 "PubMed citation" xref: MetaCyc:CPD-9482 "MetaCyc" xref: ChemIDplus:6750-59-0 "CAS Registry Number" xref: CiteXplore:12172845 "PubMed citation" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:3992 [Term] id: CHEBI:36483 name: protostane def: "A triterpene that has formula C30H54." [] synonym: "protostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORMXZNMRWBSTK-XJIBWFFZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:35711 name: ursane def: "A triterpene that has formula C30H52." [] synonym: "ursane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOTXFYSZXCPMPG-BMYLZFHVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3207208 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:9908 name: ursolic acid def: "A pentacyclic triterpenoid that has formula C30H48O3." [] synonym: "Ursolic acid" EXACT [KEGG COMPOUND:] synonym: "prunol" RELATED [ChemIDplus:] synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [ChemIDplus:] synonym: "malol" RELATED [ChemIDplus:] synonym: "urson" RELATED [ChemIDplus:] synonym: "C30H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCGUUGGRBIKTOS-GPOJBZKASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08988 "KEGG COMPOUND" xref: ChEMBL:301200 "ChEMBL COMPOUND" xref: KEGG COMPOUND:77-52-1 "CAS Registry Number" xref: ChemIDplus:77-52-1 "CAS Registry Number" xref: Beilstein:2228563 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35711 is_a: CHEBI:25872 [Term] id: CHEBI:15440 name: squalene alt_id: CHEBI:10795 alt_id: CHEBI:9245 alt_id: CHEBI:26746 alt_id: CHEBI:15104 alt_id: CHEBI:10843 def: "A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration." [] synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST Chemistry WebBook:] synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC:] synonym: "Squalene" EXACT [KEGG COMPOUND:] synonym: "Spinacene" RELATED [KEGG COMPOUND:] synonym: "Supraene" RELATED [KEGG COMPOUND:] synonym: "C30H50" RELATED FORMULA [ChEBI:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YYGNTYWPHWGJRM-AAJYLUCBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:565782 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:111-02-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0106010002 "LIPID MAPS instance" xref: ChemIDplus:111-02-4 "CAS Registry Number" xref: CiteXplore:16341241 "PubMed citation" xref: Beilstein:1728920 "Beilstein Registry Number" xref: KEGG COMPOUND:111-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C00751 "KEGG COMPOUND" is_a: CHEBI:35191 [Term] id: CHEBI:15441 name: (S)-2,3-epoxysqualene alt_id: CHEBI:372 alt_id: CHEBI:11026 alt_id: CHEBI:18728 alt_id: CHEBI:11072 def: "A squalene triterpenoid formed by epoxidation across the 2,3 C=C bond" [] synonym: "(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-2,3-dihydro-2,3-epoxysqualene" RELATED [ChEBI:] synonym: "(3S)-2,3-epoxy-2,3-dihydrosqualene" RELATED [ChEBI:] synonym: "(S)-2,3-epoxy-2,3-dihydrosqualene" RELATED [ChEBI:] synonym: "(S)-2,3-dihydro-2,3-epoxysqualene" RELATED [ChEBI:] synonym: "(S)-2,3-Epoxysqualene" EXACT [KEGG COMPOUND:] synonym: "(S)-Squalene-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Squalene 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Squalene 2,3-oxide" RELATED [KEGG COMPOUND:] synonym: "(S)-2,3-epoxysqualene" EXACT [ChEBI:] synonym: "(S)-squalene-2,3-epoxide" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC[C@@H]1OC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIMSPSDBYKPPY-RSKUXYSASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19951700 "PubMed citation" xref: KEGG COMPOUND:9029-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C01054 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:15440 is_a: CHEBI:32955 is_a: CHEBI:26747 [Term] id: CHEBI:2366 name: absinthin def: "A triterpene that has formula C30H40O6." [] synonym: "Absinthin" EXACT [KEGG COMPOUND:] synonym: "Absynthin" RELATED [ChemIDplus:] synonym: "(+)-absinthin" RELATED [ChEBI:] synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H40O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZHWYURJZAPXAN-ILOFNVQHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1362-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C09286 "KEGG COMPOUND" xref: ChemIDplus:1362-42-1 "CAS Registry Number" is_a: CHEBI:35191 [Term] id: CHEBI:35193 name: tetraterpene def: "A C40 terpene." [] synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraterpenes" RELATED [IUPAC:] synonym: "tetraterpeno" RELATED [IUPAC:] synonym: "tetraterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:23042 name: carotene def: "Hydrocarbon carotenoids." [] synonym: "carotenes" RELATED [ChEBI:] synonym: "carotene" EXACT [ChEBI:] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35193 [Term] id: CHEBI:35162 name: acyclic carotene synonym: "acyclic carotene" EXACT [ChEBI:] synonym: "acyclic carotenes" RELATED [ChEBI:] is_a: CHEBI:23042 [Term] id: CHEBI:15948 name: lycopene alt_id: CHEBI:14541 alt_id: CHEBI:26367 alt_id: CHEBI:43789 alt_id: CHEBI:6596 def: "An acyclic carotene that has formula C40H56." [] synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-lycopene" RELATED [ChemIDplus:] synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI:] synonym: "lycopene" EXACT [UniProt:] synonym: "LYCOPENE" EXACT [PDBeChem:] synonym: "Lycopene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:502-65-8 "CAS Registry Number" xref: COMe:MOL000048 "COMe" xref: Beilstein:1730097 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070257 "LIPID MAPS instance" xref: ChEMBL:602735 "ChEMBL COMPOUND" xref: PDBeChem:LYC "PDBeChem" xref: KEGG COMPOUND:C05432 "KEGG COMPOUND" xref: KEGG COMPOUND:502-65-8 "CAS Registry Number" is_a: CHEBI:35162 [Term] id: CHEBI:6602 name: lycoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lycoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=IFTRFNLCKUZSNG-SFEKFZNLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730300 "Beilstein Registry Number" xref: KEGG COMPOUND:C08603 "KEGG COMPOUND" xref: KEGG COMPOUND:19891-74-8 "CAS Registry Number" xref: LIPID MAPS:LMPR01070276 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:15948 is_a: CHEBI:23045 [Term] id: CHEBI:35336 name: lycophyll def: "A carotenol that has formula C40H56O2." [] synonym: "psi,psi-carotene-1,1'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=JEVVKJMRZMXFBT-CCHFXWJWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2423142 "Beilstein Registry Number" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:15948 [Term] id: CHEBI:16833 name: neurosporene alt_id: CHEBI:7541 alt_id: CHEBI:14643 alt_id: CHEBI:25511 def: "An acyclic carotene that has formula C40H58." [] synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene" RELATED [ChEBI:] synonym: "7,8-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "Neurosporene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCICVFRSJQYDV-XILUKMICSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070086 "LIPID MAPS instance" xref: KEGG COMPOUND:C05431 "KEGG COMPOUND" xref: ChemIDplus:502-64-7 "CAS Registry Number" is_a: CHEBI:35162 [Term] id: CHEBI:26119 name: phytoene def: "An acyclic carotene that has formula C40H64." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35162 [Term] id: CHEBI:27787 name: 15-cis-phytoene alt_id: CHEBI:10486 alt_id: CHEBI:23312 def: "A phytoene that has formula C40H64." [] synonym: "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "15-cis-phytoene" EXACT [UniProt:] synonym: "cis-phytoene" RELATED [LIPID MAPS:] synonym: "15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-BHLJUDRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1717506 "Beilstein Registry Number" xref: KEGG COMPOUND:C05421 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070255 "LIPID MAPS instance" is_a: CHEBI:26119 [Term] id: CHEBI:8191 name: all-trans-phytoene def: "A phytoene that has formula C40H64." [] synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "all-trans-phytoene" EXACT [UniProt:] synonym: "Phytoene" RELATED [KEGG COMPOUND:] synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05413 "KEGG COMPOUND" xref: Beilstein:1845455 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070254 "LIPID MAPS instance" xref: ChemIDplus:540-04-5 "CAS Registry Number" is_a: CHEBI:26119 [Term] id: CHEBI:27362 name: zeta-carotene def: "An acyclic carotene that has formula C40H60." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C05430 "KEGG COMPOUND" is_a: CHEBI:35162 [Term] id: CHEBI:28068 name: all-trans-zeta-carotene alt_id: CHEBI:10737 def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "zeta-Carotene" RELATED [KEGG COMPOUND:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-WTXAYMOSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1717390 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070256 "LIPID MAPS instance" xref: KEGG COMPOUND:C05430 "KEGG COMPOUND" is_a: CHEBI:27362 [Term] id: CHEBI:48710 name: 15-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-KKNUEAKSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2422356 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070085 "LIPID MAPS instance" is_a: CHEBI:27362 [Term] id: CHEBI:48716 name: 9,9'-di-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "9,9'-di-cis-zeta-carotene" EXACT [ChEBI:] synonym: "(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "9,9'-di-cis-zeta-carotene" EXACT [UniProt:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-ZURBLSRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72746-33-9 "CAS Registry Number" xref: Beilstein:2341030 "Beilstein Registry Number" xref: KEGG COMPOUND:C15857 "KEGG COMPOUND" xref: CiteXplore:8617254 "PubMed citation" is_a: CHEBI:27362 [Term] id: CHEBI:48717 name: 9,9',15-tri-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "9-cis,9'-cis,15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,10Z,12E,14E,16Z,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "9,15,9'-tri-cis-zeta-carotene" RELATED [ChEBI:] synonym: "9,15,9'-tricis-zeta-carotene" RELATED [ChEBI:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-LMARSQGMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17434985 "PubMed citation" is_a: CHEBI:27362 [Term] id: CHEBI:26120 name: phytofluene def: "An acyclic carotene that has formula C40H62." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730153 "Beilstein Registry Number" is_a: CHEBI:35162 [Term] id: CHEBI:35165 name: 15-cis-phytofluene def: "A phytofluene that has formula C40H62." [] synonym: "phytofluene" RELATED [IUPAC:] synonym: "(12E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "15-cis-7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-DGFSHVNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730154 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070084 "LIPID MAPS instance" is_a: CHEBI:26120 [Term] id: CHEBI:28129 name: all-trans-phytofluene alt_id: CHEBI:8192 def: "A phytofluene that has formula C40H62." [] synonym: "7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "7,7',8,8',11,12-hexahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "Phytofluene" RELATED [KEGG COMPOUND:] synonym: "C40H62" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:540-05-6 "CAS Registry Number" xref: Beilstein:1730155 "Beilstein Registry Number" xref: KEGG COMPOUND:C05414 "KEGG COMPOUND" is_a: CHEBI:26120 [Term] id: CHEBI:61990 name: 15,9'-di-cis-phytofluene def: "A phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions." [] synonym: "(15Z,9'Z)-di-cis-phytofluene" RELATED [ChEBI:] synonym: "15,9'-di-cis-phytofluene" EXACT [UniProt:] synonym: "(9cis,15cis)-7,7',8,8',11',12'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,10Z,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-IQEMYQFOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2341029 "Reaxys Registry Number" xref: SUBMITTER:15503129 "PubMed citation" is_a: CHEBI:26120 [Term] id: CHEBI:62449 name: 4,4'-diapolycopene def: "An acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule." [] synonym: "diapolycopene" RELATED [ChEBI:] synonym: "(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene" RELATED [ChEBI:] synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-4,4'-diapolycopene" RELATED [UniProt:] synonym: "4,4'-diapo-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H40" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWBSMBLLOMJGT-DADBORHESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15933032 "PubMed citation" xref: Reaxys:2379863 "Reaxys Registry Number" xref: CiteXplore:15850982 "PubMed citation" is_a: CHEBI:35162 [Term] id: CHEBI:62463 name: 7,9,9'-tri-cis-neurosporene def: "An acyclic carotene having the structure 7',8'-dihydro-psi,psi-carotene with cis-double bonds at C-7, C-9 and C-9'." [] synonym: "tri-cis-neurosporene" RELATED [ChEBI:] synonym: "7,9,9'-tricis-neurosporene" RELATED [ChEBI:] synonym: "proneurosporene" RELATED [ChEBI:] synonym: "7,9,9'-tri-cis-neurosporene" EXACT [UniProt:] synonym: "(9Z,7'Z,9'Z)-7,8-dihydro-psi,psi-carotene" RELATED [ChEBI:] synonym: "7-cis,9-cis,9'-cis-7',8'-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H58" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C/C=C(\\C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCICVFRSJQYDV-IFJQPPEWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2340626 "Reaxys Registry Number" xref: CiteXplore:15503129 "PubMed citation" xref: CiteXplore:8617254 "PubMed citation" is_a: CHEBI:35162 [Term] id: CHEBI:62466 name: 7,7',9,9'-tetra-cis-lycopene def: "An acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9'." [] synonym: "prolycopene" RELATED [ChEBI:] synonym: "(7Z,9Z,7'Z,9'Z)-xi,xi-carotene" RELATED [ChEBI:] synonym: "tetra-cis-lycopene" RELATED [ChEBI:] synonym: "7,7',9,9'-tetra-cis-lycopene" EXACT [UniProt:] synonym: "7,9,7',9'-tetracis-lycopene" RELATED [ChEBI:] synonym: "7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2340627 "Reaxys Registry Number" xref: CiteXplore:15503129 "PubMed citation" xref: CiteXplore:8617254 "PubMed citation" is_a: CHEBI:35162 [Term] id: CHEBI:62474 name: all-trans-3,4-didehydrolycopene def: "An acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond." [] synonym: "all-trans-3,4-didehydrolycopene" EXACT [UniProt:] synonym: "(3E)-3,4-didehydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dehydrolycopene" RELATED [ChEBI:] synonym: "(all-E)-3,4-didehydrolycopene" RELATED [ChEBI:] synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene" RELATED [IUPAC:] synonym: "C40H54" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OCMSUPSDVXKDFY-FQMRBFJQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21209101 "PubMed citation" xref: Reaxys:1845133 "Reaxys Registry Number" xref: CiteXplore:20335404 "PubMed citation" is_a: CHEBI:35162 [Term] id: CHEBI:35163 name: cyclic carotene synonym: "cyclic carotene" EXACT [ChEBI:] synonym: "cyclic carotenes" RELATED [ChEBI:] is_a: CHEBI:23042 [Term] id: CHEBI:28425 name: alpha-carotene alt_id: CHEBI:22447 alt_id: CHEBI:10215 def: "A cyclic carotene that has formula C40H56." [] synonym: "beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-carotene" EXACT [UniProt:] synonym: "all-trans-alpha-carotene" RELATED [ChemIDplus:] synonym: "alpha-Carotene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070258 "LIPID MAPS instance" xref: Beilstein:2067408 "Beilstein Registry Number" xref: ChemIDplus:432-70-2 "CAS Registry Number" xref: Beilstein:3227599 "Beilstein Registry Number" xref: KEGG COMPOUND:C05433 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:35147 name: (6'R)-beta,epsilon-carotene def: "An alpha-carotene that has formula C40H56." [] synonym: "(6'R)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-carotene (natural)" RELATED [ChemIDplus:] synonym: "(+)-alpha-carotene" RELATED [ChemIDplus:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-NTXLUARGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2067409 "Beilstein Registry Number" xref: ChemIDplus:7488-99-5 "CAS Registry Number" xref: LIPID MAPS:LMPR01070011 "LIPID MAPS instance" is_a: CHEBI:28425 relationship: is_enantiomer_of CHEBI:35148 [Term] id: CHEBI:10223 name: alpha-cryptoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "alpha-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cryptoxanthin" EXACT [UniProt:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBZANZVJRKXVBH-NHWXEJKLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2342912 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070268 "LIPID MAPS instance" xref: KEGG COMPOUND:C08590 "KEGG COMPOUND" xref: KEGG COMPOUND:24480-38-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35147 is_a: CHEBI:23045 [Term] id: CHEBI:28838 name: lutein alt_id: CHEBI:6576 alt_id: CHEBI:27324 alt_id: CHEBI:43817 def: "A carotenol that has formula C40H56O2." [] synonym: "Bo-Xan" RELATED [ChemIDplus:] synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthophyll" RELATED [KEGG COMPOUND:] synonym: "Lutein" EXACT [KEGG COMPOUND:] synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBPHJBAIARWVSC-RGZFRNHPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:388612 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01070274 "LIPID MAPS instance" xref: ChemIDplus:127-40-2 "CAS Registry Number" xref: Beilstein:2068550 "Beilstein Registry Number" xref: KEGG COMPOUND:127-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C08601 "KEGG COMPOUND" xref: PDBeChem:LUT "PDBeChem" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:35147 [Term] id: CHEBI:27448 name: lutein 5,6-epoxide alt_id: CHEBI:25085 alt_id: CHEBI:6577 def: "An epoxycarotenol that has formula C40H56O3." [] synonym: "(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lutein 5,6-epoxide" EXACT [KEGG COMPOUND:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070275 "LIPID MAPS instance" xref: Beilstein:101209 "Beilstein Registry Number" xref: KEGG COMPOUND:C08602 "KEGG COMPOUND" xref: KEGG COMPOUND:28368-08-3 "CAS Registry Number" is_a: CHEBI:35307 relationship: has_functional_parent CHEBI:28838 [Term] id: CHEBI:35148 name: (6'S)-beta,epsilon-carotene def: "An alpha-carotene that has formula C40H56." [] synonym: "(6'S)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-QTRZAOAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2682045 "Beilstein Registry Number" is_a: CHEBI:28425 relationship: is_enantiomer_of CHEBI:35147 [Term] id: CHEBI:17579 name: beta-carotene alt_id: CHEBI:22834 alt_id: CHEBI:40987 alt_id: CHEBI:10355 alt_id: CHEBI:12392 def: "A cyclic carotene that has formula C40H56." [] synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-beta-carotene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Karotin" RELATED [ChEBI:] synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI:] synonym: "beta-carotene" EXACT [UniProt:] synonym: "BETA-CAROTENE" EXACT [PDBeChem:] synonym: "beta-Carotene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000093 "COMe" xref: ChemIDplus:7235-40-7 "CAS Registry Number" xref: LIPID MAPS:LMPR01070001 "LIPID MAPS instance" xref: LIPID MAPS:LMPR01070000 "LIPID MAPS instance" xref: Wikipedia:Beta_Carotene "Wikipedia" xref: NIST Chemistry WebBook:7235-40-7 "CAS Registry Number" xref: Beilstein:1917416 "Beilstein Registry Number" xref: ChEMBL:355373 "ChEMBL COMPOUND" xref: PDBeChem:BCR "PDBeChem" xref: KEGG COMPOUND:7235-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C02094 "KEGG COMPOUND" is_a: CHEBI:35163 relationship: has_role CHEBI:22586 [Term] id: CHEBI:27547 name: zeaxanthin alt_id: CHEBI:10108 alt_id: CHEBI:27361 def: "A carotenol that has formula C40H56O2." [] synonym: "zeaxanthin" EXACT [UniProt:] synonym: "(3R,3'R)-dihydroxy-beta,beta-carotene" RELATED [ChEBI:] synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta,beta-carotene-3,3'-diol" RELATED [ChEBI:] synonym: "all-trans-beta-carotene-3,3'-diol" RELATED [ChEBI:] synonym: "anchovyxanthin" RELATED [ChEBI:] synonym: "Zeaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070261 "LIPID MAPS instance" xref: Wikipedia:Zeaxanthin "Wikipedia" xref: MetaCyc:CPD1F-130 "MetaCyc" xref: ChemIDplus:144-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C06098 "KEGG COMPOUND" xref: Beilstein:2068416 "Beilstein Registry Number" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 relationship: has_role CHEBI:22586 [Term] id: CHEBI:63067 name: zeaxanthin bis(beta-D-glucoside) def: "A beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself)." [] synonym: "zeaxanthin-beta-D-diglucoside" RELATED [MetaCyc:] synonym: "(all-E,3R,3'R)-zeaxanthin di-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "zeaxanthin bis(beta-D-glucoside)" EXACT [UniProt:] synonym: "(3R,3'R)-3-(beta-D-glucopyranosyloxy)-beta,beta-caroten-3'-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "zeaxanthin diglucoside" RELATED [MetaCyc:] synonym: "C52H76O12" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHNSFMNURMJEQV-OIBMWOCGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2254247 "PubMed citation" xref: CiteXplore:1409639 "PubMed citation" xref: Reaxys:7901386 "Reaxys Registry Number" xref: MetaCyc:CPD-11471 "MetaCyc" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:27547 is_a: CHEBI:23044 [Term] id: CHEBI:4746 name: echinenone def: "beta-Carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates." [] synonym: "4-oxo-beta-carotene" RELATED [ChEBI:] synonym: "aphanin" RELATED [ChEBI:] synonym: "echinenone" EXACT [UniProt:] synonym: "4-keto-beta-carotene" RELATED [ChEBI:] synonym: "Echinenone" EXACT [KEGG COMPOUND:] synonym: "beta,beta-caroten-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "myoxanthin" RELATED [ChEBI:] synonym: "C40H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" RELATED InChI [ChEBI:] synonym: "InChIKey=QXNWZXMBUKUYMD-QQGJMDNJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:432-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C08592 "KEGG COMPOUND" xref: Patent:GB1549643 "Patent" xref: COMe:MOL000094 "COMe" xref: Beilstein:2030114 "Beilstein Registry Number" xref: Patent:US4100197 "Patent" xref: KEGG COMPOUND:432-68-8 "CAS Registry Number" is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:3362 name: canthaxanthin def: "A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'." [] synonym: "beta,beta-carotene-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Canthaxanthin" EXACT [KEGG COMPOUND:] synonym: "4,4'-dioxo-beta-carotene" RELATED [ChemIDplus:] synonym: "all-trans-beta-carotene-4,4'-dione" RELATED [ChemIDplus:] synonym: "Carophyll Red" RELATED [ChemIDplus:] synonym: "Orobronze" RELATED [ChemIDplus:] synonym: "Food Orange 8" RELATED [ChemIDplus:] synonym: "C40H52O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070264 "LIPID MAPS instance" xref: CiteXplore:22353211 "PubMed citation" xref: ChemIDplus:1898520 "Beilstein Registry Number" xref: Reaxys:1898520 "Reaxys Registry Number" xref: HMDB:HMDB03154 "HMDB" xref: Wikipedia:Canthaxanthin "Wikipedia" xref: CiteXplore:22428120 "PubMed citation" xref: ChEMBL:852888 "ChEMBL COMPOUND" xref: CiteXplore:22451081 "PubMed citation" xref: KEGG COMPOUND:C08583 "KEGG COMPOUND" xref: ChemIDplus:514-78-3 "CAS Registry Number" xref: CiteXplore:22334741 "PubMed citation" xref: KEGG COMPOUND:514-78-3 "CAS Registry Number" xref: CiteXplore:22418926 "PubMed citation" xref: CiteXplore:22455145 "PubMed citation" xref: CiteXplore:22366116 "PubMed citation" is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 relationship: has_role CHEBI:26130 relationship: has_role CHEBI:64047 [Term] id: CHEBI:35327 name: astacene def: "A carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'." [] synonym: "astacin" RELATED [ChemIDplus:] synonym: "beta,beta-carotene-3,3',4,4'-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H48O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=RASZIXQTZOARSV-QISQUURKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22417348 "PubMed citation" xref: Beilstein:2032712 "Beilstein Registry Number" xref: Reaxys:2032712 "Reaxys Registry Number" xref: CiteXplore:20267555 "PubMed citation" xref: CiteXplore:16747424 "PubMed citation" xref: CiteXplore:19621574 "PubMed citation" xref: CiteXplore:15823009 "PubMed citation" xref: ChemIDplus:514-76-1 "CAS Registry Number" is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:40968 name: astaxanthin alt_id: CHEBI:2895 alt_id: CHEBI:40963 def: "A carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein." [] synonym: "3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" RELATED [ChemIDplus:] synonym: "ovoester" RELATED [ChemIDplus:] synonym: "Astaxanthin" EXACT [KEGG COMPOUND:] synonym: "(3S,3'S)-astaxanthin" RELATED [ChemIDplus:] synonym: "astaxanthine" RELATED [ChemIDplus:] synonym: "3,3'-dihydroxy-beta-carotene-4,4'-dione" RELATED [ChemIDplus:] synonym: "all-trans-(3S,3'S)-astaxanthin" RELATED [ChemIDplus:] synonym: "(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ASTAXANTHIN" EXACT [PDBeChem:] synonym: "C40H52O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22221991 "PubMed citation" xref: CiteXplore:22309505 "PubMed citation" xref: CiteXplore:21883294 "PubMed citation" xref: CiteXplore:22432539 "PubMed citation" xref: CiteXplore:22267192 "PubMed citation" xref: CiteXplore:22428137 "PubMed citation" xref: CiteXplore:22189778 "PubMed citation" xref: Wikipedia:Astaxanthin "Wikipedia" xref: CiteXplore:22188802 "PubMed citation" xref: CiteXplore:22349894 "PubMed citation" xref: CiteXplore:22279065 "PubMed citation" xref: LIPID MAPS:LMPR01070263 "LIPID MAPS instance" xref: Reaxys:1917937 "Reaxys Registry Number" xref: CiteXplore:22406426 "PubMed citation" xref: CiteXplore:21833799 "PubMed citation" xref: CiteXplore:22119431 "PubMed citation" xref: CiteXplore:22455145 "PubMed citation" xref: HMDB:HMDB02204 "HMDB" xref: ChemIDplus:472-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C08580 "KEGG COMPOUND" xref: Beilstein:1917937 "Beilstein Registry Number" xref: KEGG COMPOUND:472-61-7 "CAS Registry Number" xref: COMe:MOL000055 "COMe" xref: PDBeChem:AXT "PDBeChem" relationship: has_role CHEBI:50249 relationship: has_role CHEBI:22586 is_a: CHEBI:35310 is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:10362 name: beta-cryptoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "beta-cryptoxanthin" EXACT [UniProt:] synonym: "beta-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cryptoxanthin" RELATED [ChemIDplus:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMASLKHVQRHNES-FKKUPVFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08591 "KEGG COMPOUND" xref: Beilstein:2230123 "Beilstein Registry Number" xref: KEGG COMPOUND:472-70-8 "CAS Registry Number" xref: LIPID MAPS:LMPR01070269 "LIPID MAPS instance" xref: ChemIDplus:472-70-8 "CAS Registry Number" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:27740 name: gamma-carotene alt_id: CHEBI:10560 alt_id: CHEBI:24189 def: "A cyclic carotene that has formula C40H56." [] synonym: "beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-carotene" EXACT [UniProt:] synonym: "gamma-Carotene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=HRQKOYFGHJYEFS-BXOLYSJBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2066713 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070260 "LIPID MAPS instance" xref: ChemIDplus:472-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C05435 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:8907 name: rubixanthin def: "A carotenol that has formula C40H56O." [] synonym: "Rubixanthin" EXACT [KEGG COMPOUND:] synonym: "Natural yellow 27" RELATED [ChemIDplus:] synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3763-55-1 "CAS Registry Number" xref: LIPID MAPS:LMPR01070281 "LIPID MAPS instance" xref: Beilstein:2342671 "Beilstein Registry Number" xref: KEGG COMPOUND:3763-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C08611 "KEGG COMPOUND" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:27740 [Term] id: CHEBI:27705 name: delta-carotene alt_id: CHEBI:10538 alt_id: CHEBI:23606 def: "A cyclic carotene that has formula C40H56." [] synonym: "epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIYGODPCLMGQH-BXOLYSJBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1896231 "Beilstein Registry Number" xref: ChemIDplus:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C08586 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:35063 name: alpha-zeacarotene def: "A cyclic carotene that has formula C40H58." [] synonym: "alpha-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "7',8'-dihydro-epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=IGABZIVJSNQMPZ-FILYMEKXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14146 "KEGG COMPOUND" xref: KEGG COMPOUND:50657-19-7 "CAS Registry Number" xref: LIPID MAPS:LMPR01070285 "LIPID MAPS instance" xref: Beilstein:2512967 "Beilstein Registry Number" is_a: CHEBI:35163 [Term] id: CHEBI:27533 name: beta-zeacarotene alt_id: CHEBI:10449 alt_id: CHEBI:22856 def: "A cyclic carotene that has formula C40H58." [] synonym: "7',8'-dihydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=MICBIPJWKDDGNL-FILYMEKXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070259 "LIPID MAPS instance" xref: Beilstein:2571810 "Beilstein Registry Number" xref: KEGG COMPOUND:C05434 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:32549 name: epsilon-carotene def: "A cyclic carotene that has formula C40H56." [] synonym: "epsilon,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=QABFXOMOOYWZLZ-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2067410 "Beilstein Registry Number" is_a: CHEBI:35163 [Term] id: CHEBI:23044 name: carotenoid def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC:] synonym: "carotenoids" RELATED [ChEBI:] synonym: "carotenes and carotenoids" RELATED [ChemIDplus:] xref: ChemIDplus:36-88-4 "CAS Registry Number" is_a: CHEBI:26935 relationship: has_parent_hydride CHEBI:23042 [Term] id: CHEBI:27325 name: xanthophyll def: "A subclass of carotenoids consisting of the oxygenated carotenes." [] synonym: "xanthophylls" RELATED [ChEBI:] synonym: "xanthophylls" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23044 [Term] id: CHEBI:23045 name: carotenol synonym: "carotenols" RELATED [ChEBI:] synonym: "hydroxycarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 [Term] id: CHEBI:35307 name: epoxycarotenol synonym: "epoxycarotenols" RELATED [ChEBI:] synonym: "epoxycarotenoid" RELATED [ChEBI:] is_a: CHEBI:23043 is_a: CHEBI:23045 [Term] id: CHEBI:25501 name: neoxanthin is_a: CHEBI:35307 [Term] id: CHEBI:35306 name: 9'-cis-neoxanthin alt_id: CHEBI:20813 alt_id: CHEBI:31146 def: "A 9-cis-epoxycarotenoid that has formula C40H56O4." [] synonym: "(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "9'-cis-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGYAYSRVSAJXTE-OQASCVKESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:101196 "Beilstein Registry Number" xref: KEGG COMPOUND:C13431 "KEGG COMPOUND" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" is_a: CHEBI:51973 is_a: CHEBI:25501 [Term] id: CHEBI:32446 name: all-trans-neoxanthin alt_id: CHEBI:22344 alt_id: CHEBI:7517 alt_id: CHEBI:44249 def: "A neoxanthin that has formula C40H56O4." [] synonym: "all-trans-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "Neoxanthin" RELATED [KEGG COMPOUND:] synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGYAYSRVSAJXTE-MTYISEJWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14660-91-4 "CAS Registry Number" xref: Beilstein:101197 "Beilstein Registry Number" xref: COMe:MOL000106 "COMe" xref: KEGG COMPOUND:C08606 "KEGG COMPOUND" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" xref: PDBeChem:NEX "PDBeChem" is_a: CHEBI:25501 [Term] id: CHEBI:27295 name: violaxanthin is_a: CHEBI:35307 [Term] id: CHEBI:35305 name: 9-cis-violaxanthin alt_id: CHEBI:20827 alt_id: CHEBI:31155 def: "A violaxanthin that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R,6S,6'S,9cis)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-cis-Violaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZCBXWMUOPQSOX-NLNQYMAJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:101268 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070284 "LIPID MAPS instance" xref: KEGG COMPOUND:C13433 "KEGG COMPOUND" is_a: CHEBI:27295 [Term] id: CHEBI:35288 name: all-trans-violaxanthin alt_id: CHEBI:22351 alt_id: CHEBI:46568 alt_id: CHEBI:9993 def: "A violaxanthin that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [ChemIDplus:] synonym: "Violaxanthin" RELATED [KEGG COMPOUND:] synonym: "(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:] synonym: "all-trans-Violaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZCBXWMUOPQSOX-WVJDLNGLSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000096 "COMe" xref: Beilstein:101269 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070282 "LIPID MAPS instance" xref: ChemIDplus:126-29-4 "CAS Registry Number" xref: PDBeChem:XAT "PDBeChem" xref: KEGG COMPOUND:C08614 "KEGG COMPOUND" xref: KEGG COMPOUND:126-29-4 "CAS Registry Number" is_a: CHEBI:27295 [Term] id: CHEBI:27867 name: antheraxanthin alt_id: CHEBI:22566 alt_id: CHEBI:2749 def: "beta-Carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta." [] synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol" RELATED [ChEBI:] synonym: "(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "antheraxanthin" EXACT [UniProt:] synonym: "Antheraxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFNSUWBAQRCHAV-OYQUVCAXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070262 "LIPID MAPS instance" xref: Beilstein:101042 "Beilstein Registry Number" xref: ChemIDplus:640-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C08579 "KEGG COMPOUND" xref: KEGG COMPOUND:640-03-9 "CAS Registry Number" is_a: CHEBI:35307 [Term] id: CHEBI:35334 name: luteoxanthin def: "An epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,6- and 5',8'-positions." [] synonym: "luteoxanthin" EXACT [CBN:] synonym: "5,6:5',8'-diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [CBN:] synonym: "C40H56O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNNRPBRNWWIQPQ-OMSIYMKDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1360747 "Reaxys Registry Number" xref: Beilstein:1360747 "Beilstein Registry Number" is_a: CHEBI:35307 [Term] id: CHEBI:35335 name: auroxanthin def: "An epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,8- and 5',8'-positions." [] synonym: "5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=YLUSVJDFTAATNS-BXOKDNRRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:IND44032243 "Agricola citation" xref: CiteXplore:12406606 "PubMed citation" xref: Beilstein:5680961 "Beilstein Registry Number" xref: Reaxys:5680961 "Reaxys Registry Number" xref: CiteXplore:12926875 "PubMed citation" xref: CiteXplore:IND44428193 "Agricola citation" is_a: CHEBI:35307 [Term] id: CHEBI:5186 name: fucoxanthin def: "A carotenoid ether that has formula C42H58O6." [] synonym: "Fucoxanthin" EXACT [KEGG COMPOUND:] synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [CBN:] synonym: "C42H58O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWWTRQNNRNTPU-XJUZQKKNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08596 "KEGG COMPOUND" xref: ChemIDplus:3351-86-8 "CAS Registry Number" xref: KEGG COMPOUND:3351-86-8 "CAS Registry Number" xref: Beilstein:6580822 "Beilstein Registry Number" is_a: CHEBI:35307 is_a: CHEBI:35329 [Term] id: CHEBI:44882 name: peridinin is_a: CHEBI:35307 [Term] id: CHEBI:35326 name: tunaxanthin def: "A carotenol that has formula C40H56O2." [] synonym: "epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIPAHAFBQLWRMC-DKLMTRRASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2031575 "Beilstein Registry Number" is_a: CHEBI:23045 [Term] id: CHEBI:6357 name: lactucaxanthin def: "A tunaxanthin that consists of epsilon,epsilon-carotene bearing hydroxy substituents at positions 3 and 3' (the 3S,3'S,6S,6'S-diastereomer)." [] synonym: "(3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lactucaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIPAHAFBQLWRMC-SUOWZELTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5671075 "Reaxys Registry Number" xref: KEGG COMPOUND:C08599 "KEGG COMPOUND" xref: CiteXplore:19392686 "PubMed citation" xref: Beilstein:5671075 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070273 "LIPID MAPS instance" xref: KEGG COMPOUND:78306-12-4 "CAS Registry Number" is_a: CHEBI:35326 [Term] id: CHEBI:35332 name: rhodopinol def: "A carotenol that consists of 1,2-dihydro-psi,psi-carotene bearing two hydroxy substituents at positions 1 and 20." [] synonym: "13-cis-1,2-dihydro-psi,psi-carotene-1,20-diol" RELATED [CBN:] synonym: "C40H58O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(CO)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=XMXRPRQNVZIVTC-XQHLYSSHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2027128 "Beilstein Registry Number" is_a: CHEBI:23045 [Term] id: CHEBI:62505 name: demethylspheroidene def: "The carotenol formed by demethylation of the carotenoid ether spheroidene." [] synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol" RELATED [IUPAC:] synonym: "demethylspheroidene" EXACT [UniProt:] synonym: "(3E)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H58O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=IKOGZSUEGBDVQU-XZXJNJSQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16086104 "PubMed citation" xref: CiteXplore:9470222 "PubMed citation" xref: CiteXplore:16158287 "PubMed citation" xref: CiteXplore:16228308 "PubMed citation" xref: Reaxys:1897157 "Reaxys Registry Number" xref: CiteXplore:7358679 "PubMed citation" is_a: CHEBI:23045 [Term] id: CHEBI:23043 name: epoxycarotenoid synonym: "epoxycarotenoids" RELATED [ChEBI:] synonym: "carotenoid epoxides" RELATED [ChEBI:] is_a: CHEBI:32955 is_a: CHEBI:27325 [Term] id: CHEBI:27793 name: beta-carotene 5,6-epoxide alt_id: CHEBI:10356 alt_id: CHEBI:22835 def: "An epoxycarotenoid that has formula C40H56O." [] synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-epoxy-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "beta-Carotene 5,6-epoxide" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCRIPILOFSMFG-WWSVUWEKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01070267 "LIPID MAPS instance" xref: ChemIDplus:1923-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C08587 "KEGG COMPOUND" xref: KEGG COMPOUND:1923-89-3 "CAS Registry Number" xref: Beilstein:65717 "Beilstein Registry Number" is_a: CHEBI:23043 [Term] id: CHEBI:35309 name: (5S,6R)-beta-carotene 5,6-epoxide def: "A beta-carotene 5,6-epoxide that has formula C40H56O." [] synonym: "(5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R)-beta-carotene 5,6-epoxide" EXACT [ChEBI:] synonym: "C40H56O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCRIPILOFSMFG-MLLMWRMGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1443891 "Beilstein Registry Number" is_a: CHEBI:27793 [Term] id: CHEBI:51973 name: 9-cis-epoxycarotenoid synonym: "a 9-cis-epoxycarotenoid" RELATED [IUBMB:] synonym: "C29H39O2R" RELATED FORMULA [ChEBI:] synonym: "C\\C([*])=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:23043 [Term] id: CHEBI:23041 name: carotenal synonym: "carotenals" RELATED [ChEBI:] is_a: CHEBI:27325 [Term] id: CHEBI:51972 name: 12'-apo-carotenal alt_id: CHEBI:58873 synonym: "a 12'-apo-carotenal" RELATED [IUBMB:] synonym: "C14H17OR" RELATED FORMULA [ChEBI:] synonym: "C\\C([*])=C/C=C/C(C)=C/C=C/C=C(\\C)C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23041 [Term] id: CHEBI:34597 name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al def: "A 12'-apo-carotenal that has formula C25H34O3." [] synonym: "(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAXVJDRXJFKYQP-LKODNMENSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14045 "KEGG COMPOUND" is_a: CHEBI:51972 [Term] id: CHEBI:34596 name: (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al def: "A 12'-apo-carotenal that has formula C25H34O3." [] synonym: "C25-Allenic-apo-aldehyde" RELATED [KEGG COMPOUND:] synonym: "(2E,4E,6E,8E,10E,12R)-13-[(1R,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDUGTOOXGORRX-ZROAIIAPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14044 "KEGG COMPOUND" is_a: CHEBI:51972 [Term] id: CHEBI:35310 name: carotenone synonym: "ketoxanthophyll" RELATED [UniProt:] synonym: "carotenones" RELATED [ChEBI:] synonym: "ketocarotenoids" RELATED [ChEBI:] synonym: "oxocarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 [Term] id: CHEBI:3375 name: capsanthin def: "A carotenone that has formula C40H56O3." [] synonym: "Capsanthin" EXACT [KEGG COMPOUND:] synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYIRVAXUEZSDNC-RDJLEWNRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08584 "KEGG COMPOUND" xref: ChemIDplus:465-42-9 "CAS Registry Number" xref: LIPID MAPS:LMPR01070265 "LIPID MAPS instance" xref: ChEMBL:1043255 "ChEMBL COMPOUND" xref: Beilstein:2493991 "Beilstein Registry Number" xref: KEGG COMPOUND:465-42-9 "CAS Registry Number" is_a: CHEBI:35310 [Term] id: CHEBI:3378 name: capsorubin def: "A carotenone that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [CBN:] synonym: "Capsorubin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08585 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070048 "LIPID MAPS instance" xref: KEGG COMPOUND:470-38-2 "CAS Registry Number" xref: ChemIDplus:470-38-2 "CAS Registry Number" xref: Beilstein:2494276 "Beilstein Registry Number" is_a: CHEBI:35310 [Term] id: CHEBI:53215 name: semi-beta-carotenone def: "A carotenone compound arising from oxidative cleavage of the 5',6'-double bond." [] synonym: "(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=PDBIWYOLPQXSTF-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3185633 "Beilstein Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:35310 is_a: CHEBI:51689 is_a: CHEBI:46640 [Term] id: CHEBI:62480 name: spheroiden-2-one def: "The carotenone that is the 2-oxo derivative of (3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene." [] synonym: "3,4-didehydro-1,2,7',8-tetrahydro-1-methoxy-2-oxo-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "all-trans-spheroiden-2-one" RELATED [ChEBI:] synonym: "Spheroidenone" RELATED [ChemIDplus:] synonym: "spheroiden-2-one" EXACT [UniProt:] synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one" RELATED [IUPAC:] synonym: "(3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H58O2" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQFURSYWJPLAJR-FZFXUSNISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20851979 "PubMed citation" xref: CiteXplore:19136077 "PubMed citation" xref: Reaxys:1917670 "Reaxys Registry Number" xref: ChemIDplus:13836-70-9 "CAS Registry Number" is_a: CHEBI:35310 [Term] id: CHEBI:64793 name: 2,2'-dioxospirilloxanthin def: "A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups." [] synonym: "Diketospirilloxanthin" RELATED [LIPID MAPS:] synonym: "2,2'-dioxospirilloxanthin" EXACT [UniProt:] synonym: "(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-diketospirilloxanthin" RELATED [SUBMITTER:] synonym: "C42H56O4" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)C(C)(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=MNKGOUOMGDXWPK-YDDLGYPNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1917842 "Reaxys Registry Number" xref: SUBMITTER:CPD-12617 "MetaCyc" xref: SUBMITTER:19136077 "PubMed citation" xref: KEGG COMPOUND:C15885 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070154 "LIPID MAPS instance" is_a: CHEBI:35329 is_a: CHEBI:35310 [Term] id: CHEBI:64792 name: 2-oxospirilloxanthin def: "A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups." [] synonym: "2-oxospirilloxanthin" EXACT [UniProt:] synonym: "Ketospirilloxanthin" RELATED [LIPID MAPS:] synonym: "2-ketospirilloxanthin" RELATED [SUBMITTER:] synonym: "(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H58O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)C(C)(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=AUIMFBMJZYMMRO-MRLRKSOKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15884 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070153 "LIPID MAPS instance" xref: SUBMITTER:CPD-12616 "MetaCyc" xref: SUBMITTER:19136077 "PubMed citation" is_a: CHEBI:35329 is_a: CHEBI:35310 [Term] id: CHEBI:35329 name: carotenoid ether is_a: CHEBI:27325 is_a: CHEBI:25698 [Term] id: CHEBI:35328 name: spirilloxanthin def: "A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are substituted by methyl groups." [] synonym: "3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "rhodoviolascin" RELATED [ChemIDplus:] synonym: "(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "spirilloxanthin" EXACT [ChemIDplus:] synonym: "C42H60O2" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=VAZQBTJCYODOSV-HZUCFJANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15881 "KEGG COMPOUND" xref: CiteXplore:20887710 "PubMed citation" xref: CiteXplore:22228659 "PubMed citation" xref: MetaCyc:CPD-12615 "MetaCyc" xref: COMe:MOL000088 "COMe" xref: LIPID MAPS:LMPR01070122 "LIPID MAPS instance" xref: Beilstein:1717970 "Beilstein Registry Number" xref: CiteXplore:22428121 "PubMed citation" xref: ChemIDplus:34255-08-8 "CAS Registry Number" xref: Reaxys:1717970 "Reaxys Registry Number" xref: CiteXplore:22428122 "PubMed citation" xref: CiteXplore:21229315 "PubMed citation" is_a: CHEBI:35329 [Term] id: CHEBI:35330 name: spheroidene def: "The cartenoid ether that is the methyl ether of 3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol." [] synonym: "spheroidene" EXACT [ChemIDplus:] synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene" RELATED [IUPAC:] synonym: "3,4-didehydro-1,2,7',8'-tetrahydro-1-methoxy-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "spheroidene" EXACT [UniProt:] synonym: "all-trans-spheroidene" RELATED [ChEBI:] synonym: "1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H60O" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=FJOCMTHZSURUFA-AXYGSFPTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8167135 "PubMed citation" xref: CiteXplore:21604722 "PubMed citation" xref: CiteXplore:17617552 "PubMed citation" xref: CiteXplore:2687022 "PubMed citation" xref: CiteXplore:2551387 "PubMed citation" xref: Reaxys:1717788 "Reaxys Registry Number" xref: CiteXplore:19136077 "PubMed citation" xref: ChemIDplus:13836-61-8 "CAS Registry Number" xref: Beilstein:1717788 "Beilstein Registry Number" xref: CiteXplore:4544066 "PubMed citation" xref: LIPID MAPS:LMPR01070119 "LIPID MAPS instance" xref: CiteXplore:4541982 "PubMed citation" xref: COMe:MOL000050 "COMe" is_a: CHEBI:35329 [Term] id: CHEBI:45657 name: 13-cis-spheroidene def: "The cartenoid ether that is the methyl ether of (3E,13cis)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol" [] synonym: "(3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "SPHEROIDENE" RELATED [PDBeChem:] synonym: "C41H60O" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22-,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=FJOCMTHZSURUFA-KXCOHNEYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SPO "PDBeChem" is_a: CHEBI:35329 [Term] id: CHEBI:36783 name: apo carotenoid triterpenoid def: "A triterpenoid compound arising from loss of part of the carotene skeleton." [] is_a: CHEBI:36615 relationship: has_functional_parent CHEBI:23044 [Term] id: CHEBI:18092 name: 8'-apo-beta-carotenol alt_id: CHEBI:20804 alt_id: CHEBI:2298 alt_id: CHEBI:12264 def: "An apo carotenoid triterpenoid that has formula C30H42O." [] synonym: "8'-apo-beta-caroten-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8'-apo-beta-carotenol" EXACT [ChEBI:] synonym: "8'-apo-beta-Carotenol" EXACT [KEGG COMPOUND:] synonym: "C30H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSARTKNUYWHKA-DOKBYWHISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2482406 "Beilstein Registry Number" xref: KEGG COMPOUND:C06733 "KEGG COMPOUND" is_a: CHEBI:36783 [Term] id: CHEBI:39930 name: (3R)-3-hydroxy-8'-apo-beta-carotenol def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-HYDROXY-8'-APOCAROTENOL" RELATED [PDBeChem:] synonym: "(3R)-8'-apo-beta-carotene-3,8'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-citraurol" RELATED [ChEBI:] synonym: "C30H42O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNAJVVMDXCOSFY-QCPGYTKSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5454082 "Beilstein Registry Number" xref: PDBeChem:3ON "PDBeChem" is_a: CHEBI:36783 [Term] id: CHEBI:53186 name: apo carotenoid diterpenoid def: "A diterpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_functional_parent CHEBI:23044 [Term] id: CHEBI:26873 name: terpenoid def: "Any natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the same manner as are terpenes. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] synonym: "terpenoide" RELATED [IUPAC:] synonym: "terpenoides" RELATED [IUPAC:] synonym: "Terpenoid" EXACT [ChEBI:] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24913 relationship: has_parent_hydride CHEBI:35186 [Term] id: CHEBI:23849 name: diterpenoid def: "Any terpenoid having a C20 skeleton, derived from geranylgeranyl phosphate." [] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC:] synonym: "C20 isoprenoids" RELATED [LIPID MAPS:] synonym: "diterpenoides" RELATED [ChEBI:] xref: LIPID MAPS:LMPR0104 "LIPID MAPS class" is_a: CHEBI:26873 [Term] id: CHEBI:23847 name: diterpene alkaloid synonym: "diterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:23849 is_a: CHEBI:26871 [Term] id: CHEBI:2909 name: atisine def: "A terpene alkaloid fundamental parent that has formula C22H33NO2." [] synonym: "atisine" EXACT IUPAC_NAME [IUPAC:] synonym: "Atisine" EXACT [KEGG COMPOUND:] synonym: "Anthorine" RELATED [ChemIDplus:] synonym: "C22H33NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@]2(C)CN2CCOC12)C(=C)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWVIBDAKHDJCNY-LHCLZMBSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08660 "KEGG COMPOUND" xref: KEGG COMPOUND:466-43-3 "CAS Registry Number" xref: Beilstein:1085811 "Beilstein Registry Number" xref: ChemIDplus:466-43-3 "CAS Registry Number" is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:35919 name: atidane def: "A terpene alkaloid fundamental parent that has formula C19H31N." [] synonym: "atidane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H31N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOBQEMZVRFCMHV-XABDGBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:2523 name: ajaconine def: "A diterpenoid that has formula C22H33NO3." [] synonym: "Ajaconine" EXACT [KEGG COMPOUND:] synonym: "7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H33NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLXRCZIALRMBJR-VRMMQTGXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:43880 "Reaxys Registry Number" xref: CiteXplore:8864243 "PubMed citation" xref: KEGG COMPOUND:545-61-9 "CAS Registry Number" xref: CiteXplore:15133202 "PubMed citation" xref: KEGG COMPOUND:C08656 "KEGG COMPOUND" xref: ChemIDplus:545-61-9 "CAS Registry Number" xref: CiteXplore:5645066 "PubMed citation" relationship: has_parent_hydride CHEBI:35919 is_a: CHEBI:23849 [Term] id: CHEBI:35911 name: aconitane def: "A terpene alkaloid fundamental parent that has formula C18H27N." [] synonym: "aconitane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27N/c1-2-11-9-19-17-14-8-15(11)18(17,5-1)16-7-10-3-4-12(14)13(16)6-10/h10-17,19H,1-9H2/t10-,11+,12+,13-,14-,15-,16-,17?,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJXLMNSTLJAMX-GCUFGPJWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:3187 name: browniine def: "A diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents." [] synonym: "20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Browniine" EXACT [KEGG COMPOUND:] synonym: "C25H41NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MODXUQZMEBLSJD-YAEAOFIFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7832316 "Reaxys Registry Number" xref: ChemIDplus:5140-42-1 "CAS Registry Number" xref: KEGG COMPOUND:5140-42-1 "CAS Registry Number" xref: Reaxys:6491028 "Reaxys Registry Number" xref: KEGG COMPOUND:C08665 "KEGG COMPOUND" xref: Reaxys:6772512 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:23849 [Term] id: CHEBI:2992 name: barbinine def: "A dicarboximide that has formula C36H46N2O10." [] synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Barbinine" EXACT [KEGG COMPOUND:] synonym: "Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "C36H46N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBFGMIUWGBSAGV-UCFHPTPSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:123497-99-4 "CAS Registry Number" xref: ChemIDplus:123497-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08662 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:4768 name: elatine def: "A dicarboximide that has formula C38H50N2O10." [] synonym: "20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-" RELATED [ChemIDplus:] synonym: "Elatine" EXACT [KEGG COMPOUND:] synonym: "Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Elatin" RELATED [ChemIDplus:] synonym: "20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H50N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWWOODYPWDWOJ-LVBPXUMQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:26000-16-8 "CAS Registry Number" xref: ChEMBL:545569 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08681 "KEGG COMPOUND" xref: ChemIDplus:26000-16-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:35356 is_a: CHEBI:38275 [Term] id: CHEBI:2429 name: aconifine def: "A diterpenoid that is aconitine bearing a 10-hydroxy substituent." [] synonym: "20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconifine" EXACT [KEGG COMPOUND:] synonym: "Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "10-Hydroxyaconitine" RELATED [ChemIDplus:] synonym: "Nagarine" RELATED [ChemIDplus:] synonym: "C34H47NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMSKTJVHWUUOMY-UHBPHNCFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:41849-35-8 "CAS Registry Number" xref: ChemIDplus:41849-35-8 "CAS Registry Number" xref: Reaxys:9538328 "Reaxys Registry Number" xref: CiteXplore:9868164 "PubMed citation" xref: CiteXplore:21582830 "PubMed citation" xref: CiteXplore:300080 "Chinese Abstracts citation" xref: KEGG COMPOUND:C08655 "KEGG COMPOUND" xref: Reaxys:6677609 "Reaxys Registry Number" xref: CiteXplore:15548242 "PubMed citation" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:23849 relationship: has_functional_parent CHEBI:2430 [Term] id: CHEBI:2430 name: aconitine def: "A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively." [] synonym: "20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitine" EXACT [KEGG COMPOUND:] synonym: "16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate" RELATED [ChemIDplus:] synonym: "C34H47NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFSBVAOIAHNAPC-XTHSEXKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:302-27-2 "CAS Registry Number" xref: CiteXplore:12951473 "PubMed citation" xref: Reaxys:74608 "Reaxys Registry Number" xref: ChemIDplus:302-27-2 "CAS Registry Number" xref: CiteXplore:20953393 "PubMed citation" xref: CiteXplore:20886302 "PubMed citation" xref: CiteXplore:21277363 "PubMed citation" xref: CiteXplore:21782880 "PubMed citation" xref: CiteXplore:9459571 "PubMed citation" xref: CiteXplore:21512442 "PubMed citation" xref: CiteXplore:21505405 "PubMed citation" xref: CiteXplore:21377951 "PubMed citation" xref: CiteXplore:19967988 "PubMed citation" xref: CiteXplore:17276394 "PubMed citation" xref: CiteXplore:16293382 "PubMed citation" xref: CiteXplore:16315485 "PubMed citation" xref: CiteXplore:20937638 "PubMed citation" xref: CiteXplore:18329015 "PubMed citation" xref: CiteXplore:18448863 "PubMed citation" xref: CiteXplore:17327465 "PubMed citation" xref: KEGG COMPOUND:C06091 "KEGG COMPOUND" xref: CiteXplore:20717872 "PubMed citation" xref: CiteXplore:14979521 "PubMed citation" xref: CiteXplore:16949890 "PubMed citation" relationship: has_functional_parent CHEBI:35911 is_a: CHEBI:23849 [Term] id: CHEBI:36058 name: daphnane def: "A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids." [] synonym: "daphnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPFADLKIPZYRE-OWLUANBVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:4321 name: daphnetoxin def: "A daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae." [] synonym: "(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one" RELATED [ChEBI:] synonym: "(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEROVMQYFTBDI-FFIGBMOQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4281932 "Beilstein Registry Number" xref: ChemIDplus:28164-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C09080 "KEGG COMPOUND" xref: CiteXplore:19362137 "PubMed citation" xref: KEGG COMPOUND:28164-88-7 "CAS Registry Number" xref: CiteXplore:17673184 "PubMed citation" is_a: CHEBI:23847 relationship: has_functional_parent CHEBI:36058 [Term] id: CHEBI:36184 name: hetisan def: "A terpene alkaloid fundamental parent that has formula C20H27N." [] synonym: "hetisan" EXACT [ChEBI:] synonym: "C20H27N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13?,14-,15+,16+,17?,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRYNQDTYNAGIM-FSRNCCSPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38525 is_a: CHEBI:23847 [Term] id: CHEBI:26537 name: retinoid def: "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof." [] synonym: "retinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "retinoids" RELATED [ChEBI:] synonym: "retinoid" EXACT [ChEBI:] is_a: CHEBI:23849 [Term] id: CHEBI:16179 name: retinyl ester alt_id: CHEBI:8818 alt_id: CHEBI:26540 alt_id: CHEBI:15039 synonym: "retinyl esters" RELATED [ChEBI:] synonym: "Retinyl ester" EXACT [KEGG COMPOUND:] synonym: "retinyl ester" EXACT [UniProt:] synonym: "C21H29O2R" RELATED FORMULA [ChEBI:] synonym: "CC(=CCOC([*])=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:26537 [Term] id: CHEBI:63410 name: all-trans-retinyl ester def: "A retintinyl ester in which all double bonds of the retinyl side-chain have trans-configuration." [] synonym: "all-trans-retinyl ester" EXACT [UniProt:] synonym: "C21H29O2R" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/COC([*])=O" RELATED SMILES [ChEBI:] xref: MetaCyc:All-trans-Retinyl-Esters "MetaCyc" xref: SUBMITTER:16116091 "PubMed citation" xref: CiteXplore:12741839 "PubMed citation" xref: KEGG COMPOUND:C02075 "KEGG COMPOUND" xref: SUBMITTER:19490105 "PubMed citation" xref: HMDB:HMDB03598 "HMDB" is_a: CHEBI:16179 [Term] id: CHEBI:50211 name: retinol alt_id: CHEBI:15037 alt_id: CHEBI:26538 def: "A retinoid that has formula C20H30O." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 [Term] id: CHEBI:17336 name: all-trans-retinol alt_id: CHEBI:22349 alt_id: CHEBI:12783 alt_id: CHEBI:8816 def: "A retinol that has formula C20H30O." [] synonym: "Chocola A" RELATED [ChemIDplus:] synonym: "all-trans-vitamin A alcohol" RELATED [NIST Chemistry WebBook:] synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus:] synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "Alphalin" RELATED [ChemIDplus:] synonym: "all-trans-Retinol" EXACT [KEGG COMPOUND:] synonym: "Vitamin A" RELATED [KEGG COMPOUND:] synonym: "Retinol" RELATED [KEGG COMPOUND:] synonym: "Vitamin A1" RELATED [KEGG COMPOUND:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00069 "KEGG DRUG" xref: Gmelin:247497 "Gmelin Registry Number" xref: ChEMBL:204574 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090001 "LIPID MAPS instance" xref: Beilstein:403040 "Beilstein Registry Number" xref: NIST Chemistry WebBook:68-26-8 "CAS Registry Number" xref: LIPID MAPS:LMPR01090000 "LIPID MAPS instance" xref: Wikipedia:Vitamin_A "Wikipedia" xref: ChemIDplus:68-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00473 "KEGG COMPOUND" xref: KEGG COMPOUND:11103-57-4 "CAS Registry Number" xref: KEGG COMPOUND:68-26-8 "CAS Registry Number" is_a: CHEBI:50211 [Term] id: CHEBI:16302 name: 11-cis-retinol alt_id: CHEBI:19120 alt_id: CHEBI:11310 alt_id: CHEBI:11312 alt_id: CHEBI:728 def: "A retinol that has formula C20H30O." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-Retinol" EXACT [KEGG COMPOUND:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01090005 "LIPID MAPS instance" xref: KEGG COMPOUND:C00899 "KEGG COMPOUND" is_a: CHEBI:50211 [Term] id: CHEBI:45479 name: 13-cis-retinol def: "A retinol that has formula C20H30O." [] synonym: "(13cis)-retinol" RELATED [ChEBI:] synonym: "13-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "RETINOL" RELATED [PDBeChem:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RTL "PDBeChem" xref: Beilstein:1913943 "Beilstein Registry Number" xref: ChEMBL:978174 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR01090011 "LIPID MAPS instance" xref: ChemIDplus:2052-63-3 "CAS Registry Number" is_a: CHEBI:50211 [Term] id: CHEBI:52075 name: all-trans-13,14-dihydroretinol def: "A retinol that has formula C20H32O." [] synonym: "13,14-Dihydroretinol" RELATED [KEGG COMPOUND:] synonym: "13,14-dihydroretinol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "CC(CCO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBOQVAIYMSUDT-HRYGCDPOSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15492 "KEGG COMPOUND" is_a: CHEBI:50211 [Term] id: CHEBI:26534 name: retinals is_a: CHEBI:26537 [Term] id: CHEBI:28537 name: all-trans-dehydroretinal alt_id: CHEBI:10190 alt_id: CHEBI:22341 def: "A retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Dehydroretinal" EXACT [KEGG COMPOUND:] synonym: "3-Dehydroretinaldehyde" RELATED [KEGG COMPOUND:] synonym: "3,4-Didehydroretinal" RELATED [KEGG COMPOUND:] synonym: "Dehydroretinal" RELATED [KEGG COMPOUND:] synonym: "trans-3-Dehydroretinal" RELATED [KEGG COMPOUND:] synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenal" RELATED [KEGG COMPOUND:] synonym: "Retinene 2" RELATED [KEGG COMPOUND:] synonym: "Vitamin A2 aldehyde" RELATED [KEGG COMPOUND:] synonym: "Dehydroretinaldehyd" RELATED [KEGG COMPOUND:] synonym: "Dehydroretinaldehyde" RELATED [KEGG COMPOUND:] synonym: "3-Dehydroretinal" RELATED [KEGG COMPOUND:] synonym: "all-trans-3,4-Dehydroretinal" RELATED [KEGG COMPOUND:] synonym: "C20H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C=CCC1(C)C)=C/C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNVWXUULMZJKD-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2055104 "Reaxys Registry Number" xref: KEGG COMPOUND:472-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C05918 "KEGG COMPOUND" is_a: CHEBI:26534 [Term] id: CHEBI:27635 name: 11-cis-dehydroretinal alt_id: CHEBI:19118 alt_id: CHEBI:726 is_a: CHEBI:26534 [Term] id: CHEBI:53207 name: all-trans-1,6-seco-1,2-didehydroretinal def: "A seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created." [] synonym: "(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "15-apo-8-caroten-15-al" RELATED [ChEBI:] synonym: "gamma-retinal" RELATED [ChEBI:] synonym: "15-apo-all-trans-lycopin-15-al" RELATED [ChEBI:] synonym: "all-trans-1,6-seco-1,2-didehydroretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-seco-1,2-didehydroretinal" RELATED [ChEBI:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=LQAJUQDHCUNJJY-OVWFGJEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" xref: Beilstein:1959905 "Beilstein Registry Number" is_a: CHEBI:26534 [Term] id: CHEBI:50172 name: acitretin def: "A retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9." [] synonym: "9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54757-46-9 "CAS Registry Number" xref: Reaxys:15057225 "Reaxys Registry Number" is_a: CHEBI:26537 [Term] id: CHEBI:50174 name: 2Z-acitretin def: "An acitretin that has formula C21H26O3." [] synonym: "(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-UGOGCBOOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3037158 "Beilstein Registry Number" is_a: CHEBI:50172 [Term] id: CHEBI:50175 name: 2Z,4Z-acitretin def: "An acitretin that has formula C21H26O3." [] synonym: "(2Z,4Z,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C/C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7-,11-10+,14-8+,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-FZCLVFSMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3037157 "Beilstein Registry Number" is_a: CHEBI:50172 [Term] id: CHEBI:4913 name: etretinate def: "An enoate ester that has formula C23H30O3." [] synonym: "etretinate" RELATED INN [ChemIDplus:] synonym: "ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:] synonym: "etretinatum" RELATED INN [ChemIDplus:] synonym: "Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:] synonym: "3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester" RELATED [ChemIDplus:] synonym: "etretinate" RELATED INN [ChEBI:] synonym: "etretinato" RELATED INN [ChemIDplus:] synonym: "C23H30O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=HQMNCQVAMBCHCO-DJRRULDNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4215215 "Patent" xref: KEGG DRUG:D00316 "KEGG DRUG" xref: DrugBank:DB00926 "DrugBank" xref: Patent:DE2414619 "Patent" xref: Wikipedia:Etretinate "Wikipedia" xref: ChEMBL:104193 "ChEMBL COMPOUND" xref: ChemIDplus:54350-48-0 "CAS Registry Number" xref: Beilstein:2225606 "Beilstein Registry Number" xref: Patent:US4105681 "Patent" xref: LIPID MAPS:LMPR01090046 "LIPID MAPS instance" is_a: CHEBI:26537 relationship: has_role CHEBI:50176 is_a: CHEBI:51702 [Term] id: CHEBI:47770 name: phytantriol def: "A diterpenoid that consists of 3,7,11,15-tetramethylhexadecane bearing three hydroxy substituents at positions 1, 2 and 3." [] synonym: "3,7,11,15-tetramethylhexadecane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytantriol" EXACT [ChemIDplus:] synonym: "3,7,11,15-tetramethyl-1,2,3-hexadecanetriol" RELATED [ChemIDplus:] synonym: "C20H42O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CGIHFIDULQUVJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1866094 "Reaxys Registry Number" xref: Beilstein:1866094 "Beilstein Registry Number" xref: ChemIDplus:74563-64-7 "CAS Registry Number" is_a: CHEBI:23849 [Term] id: CHEBI:49193 name: diterpene lactone synonym: "diterpene lactones" RELATED [ChEBI:] is_a: CHEBI:37668 is_a: CHEBI:23849 [Term] id: CHEBI:50301 name: terpentecin def: "A carbocyclic antibiotic that has formula C20H28O6." [] synonym: "[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISTOHHFNKVUOKP-BRUMOIPRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100440-25-3 "CAS Registry Number" is_a: CHEBI:23849 is_a: CHEBI:49319 [Term] id: CHEBI:50387 name: tuberculosinol def: "A diterpenoid that has formula C20H34O." [] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "halima-5,6-dien-15-ol" RELATED [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFDWNJLUATPID-AHKHSGQUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23849 [Term] id: CHEBI:52557 name: tetracyclic diterpenoid def: "A terpenoid having a C20 tetracyclic skeleton." [] synonym: "tetracyclic diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 [Term] id: CHEBI:52549 name: sordarin def: "An antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure." [] synonym: "sordarin B" RELATED [SUBMITTER:] synonym: "(1S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic SL-2266" RELATED [ChemIDplus:] synonym: "C27H40O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@]3(C=O)[C@]4([H])CC[C@@H](C)[C@@]4([H])C[C@@]1(CO[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]1O)[C@]3(C(O)=O)C(=C2)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16-,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGVRVMISBQNMQ-MDGIRFSOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11076-17-8 "CAS Registry Number" xref: SUBMITTER:11076-17-8 "CAS Registry Number" relationship: has_role CHEBI:24127 is_a: CHEBI:24400 relationship: has_role CHEBI:48001 is_a: CHEBI:52557 [Term] id: CHEBI:29519 name: aphidicolan-16beta-ol def: "A tetracyclic diterpenoid that has formula C20H34O." [] synonym: "Aphidicolan-16beta-ol" EXACT [KEGG COMPOUND:] synonym: "(4aS,6aS,8S,9R,11aS,11bS)-4,4,9,11b-tetramethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@]11CC[C@@](C)(O)[C@@H](C2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15?,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODCPNBCPLWJVQI-XEUIXDHISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11890 "KEGG COMPOUND" xref: KEGG COMPOUND:101143-85-5 "CAS Registry Number" xref: Beilstein:4993974 "Beilstein Registry Number" is_a: CHEBI:52557 [Term] id: CHEBI:2766 name: aphidicolin def: "A tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication." [] synonym: "(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Aphidicolin" EXACT [KEGG COMPOUND:] synonym: "C20H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@H](O)CC[C@]3(C)[C@]11CC[C@](O)(CO)[C@H](C2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOFOAYPPHIUXJR-APNQCZIXSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Aphidicolin "Wikipedia" xref: CiteXplore:22365495 "PubMed citation" xref: CiteXplore:22262459 "PubMed citation" xref: CiteXplore:21897020 "PubMed citation" xref: CiteXplore:21812410 "PubMed citation" xref: KEGG COMPOUND:C06088 "KEGG COMPOUND" xref: CiteXplore:22139884 "PubMed citation" xref: CiteXplore:21212237 "PubMed citation" xref: CiteXplore:19735659 "PubMed citation" xref: CiteXplore:22293751 "PubMed citation" xref: CiteXplore:22339690 "PubMed citation" xref: CiteXplore:21708134 "PubMed citation" xref: Patent:US3761512 "Patent" xref: ChEMBL:139198 "ChEMBL COMPOUND" xref: Reaxys:2055641 "Reaxys Registry Number" xref: CiteXplore:21444690 "PubMed citation" xref: KEGG COMPOUND:38966-21-1 "CAS Registry Number" xref: ChemIDplus:38966-21-1 "CAS Registry Number" xref: ChemIDplus:4689958 "Beilstein Registry Number" xref: MetaCyc:CPD-11426 "MetaCyc" xref: CiteXplore:22302683 "PubMed citation" xref: CiteXplore:22210918 "PubMed citation" xref: CiteXplore:21917855 "PubMed citation" is_a: CHEBI:52557 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:38234 relationship: has_role CHEBI:35610 [Term] id: CHEBI:60952 name: diterpene phytoalexin def: "A class of diterpene formed in plants in response to fungal infection, physical damage, chemical injury, or a pathogenic process; they are sometimes referred to as plant antibiotics. Diterpenes are unsaturated hydrocarbons containing 20 carbon atoms and 4 branched methyl groups and are made up of isoprenoid units." [] synonym: "diterpenoid phytoalexins" RELATED [ChEBI:] synonym: "diterpene phytoalexins" RELATED [ChEBI:] synonym: "diterpenoid phytoalexin" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_role CHEBI:26115 [Term] id: CHEBI:25409 name: monoterpenoid def: "A terpenoid having a C10 skeleton." [] synonym: "monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:47856 name: citronellal def: "A monoterpenoid." [] synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydrocitral" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-6-octen-1-al" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106-23-0 "CAS Registry Number" xref: ChemIDplus:106-23-0 "CAS Registry Number" xref: Beilstein:1720789 "Beilstein Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: Beilstein:1209447 "Beilstein Registry Number" xref: Gmelin:1521962 "Gmelin Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:299 name: (R)-(+)-citronellal def: "A citronellal that has formula C10H18O." [] synonym: "(R)-3,7-dimethyloct-6-enal" RELATED [ChemIDplus:] synonym: "(R)-3,7-dimethyl-6-octenal" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(+)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "(3R)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-(+)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2385-77-5 "CAS Registry Number" xref: Beilstein:1720791 "Beilstein Registry Number" xref: Beilstein:4654384 "Beilstein Registry Number" xref: Gmelin:985290 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2385-77-5 "CAS Registry Number" xref: ChemIDplus:2385-77-5 "CAS Registry Number" xref: ChEMBL:711895 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09848 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010007 "LIPID MAPS instance" is_a: CHEBI:47856 relationship: is_enantiomer_of CHEBI:368 [Term] id: CHEBI:368 name: (S)-(-)-citronellal def: "A citronellal that has formula C10H18O." [] synonym: "(S)-(-)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "(3S)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(S)-3,7-Dimethyloct-6-enal" RELATED [KEGG COMPOUND:] synonym: "(3S)-(-)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "(3S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2038127 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5949-05-3 "CAS Registry Number" xref: ChemIDplus:5949-05-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102010011 "LIPID MAPS instance" xref: KEGG COMPOUND:C11384 "KEGG COMPOUND" xref: KEGG COMPOUND:5949-05-3 "CAS Registry Number" xref: Beilstein:1720790 "Beilstein Registry Number" xref: Beilstein:4654383 "Beilstein Registry Number" is_a: CHEBI:47856 relationship: is_enantiomer_of CHEBI:299 [Term] id: CHEBI:49247 name: apo carotenoid monoterpenoid synonym: "apo carotenoid monoterpenoid" EXACT [ChEBI:] synonym: "apo carotenoid monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 [Term] id: CHEBI:49248 name: ionone synonym: "ionones" RELATED [ChEBI:] synonym: "ionone" EXACT [ChEBI:] is_a: CHEBI:49247 [Term] id: CHEBI:32325 name: beta-ionone def: "An ionone that has formula C13H20O." [] synonym: "(E)-beta-Ionone" RELATED [ChemIDplus:] synonym: "beta-Ionone" EXACT [KEGG COMPOUND:] synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "beta-Ionon" RELATED [ChEBI:] synonym: "trans-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-Ionone" RELATED [ChemIDplus:] synonym: "beta-E-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79-77-6 "CAS Registry Number" xref: KEGG COMPOUND:79-77-6 "CAS Registry Number" xref: ChEMBL:657372 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12287 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-77-6 "CAS Registry Number" xref: Beilstein:1909545 "Beilstein Registry Number" is_a: CHEBI:49248 [Term] id: CHEBI:53173 name: (3R)-hydroxy-beta-ionone def: "A beta-ionone compound having an (R)-hydroxy group at the 3-position." [] synonym: "(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFRZSVYKDDZRQY-MVIFTORASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6504630 "Beilstein Registry Number" xref: CiteXplore:12509521 "PubMed citation" is_a: CHEBI:32325 [Term] id: CHEBI:32319 name: alpha-ionone def: "An ionone that has formula C13H20O." [] synonym: "alpha-cyclocitrylideneacetone" RELATED [ChemIDplus:] synonym: "alpha-Ionone" EXACT [KEGG COMPOUND:] synonym: "(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Ionon" RELATED [ChEBI:] synonym: "trans-alpha-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(E)-ionone" RELATED [NIST Chemistry WebBook:] synonym: "(E)-alpha-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:127-41-3 "CAS Registry Number" xref: Beilstein:2046085 "Beilstein Registry Number" xref: NIST Chemistry WebBook:127-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C12286 "KEGG COMPOUND" xref: ChEMBL:619686 "ChEMBL COMPOUND" xref: ChemIDplus:127-41-3 "CAS Registry Number" is_a: CHEBI:49248 is_a: CHEBI:51689 is_a: CHEBI:51867 [Term] id: CHEBI:10284 name: alpha-irone def: "A methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group." [] synonym: "alpha-Irone" EXACT [KEGG COMPOUND:] synonym: "Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] synonym: "6-Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] synonym: "(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-alpha-ionone" RELATED [ChemIDplus:] synonym: "Methyl alpha-ionone" RELATED [ChemIDplus:] synonym: "alpha-Iron" RELATED [ChEBI:] synonym: "C14H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQOJFLIJNRDHK-CMDGGOBGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:79-69-6 "CAS Registry Number" xref: Reaxys:1343498 "Reaxys Registry Number" xref: KEGG COMPOUND:79-69-6 "CAS Registry Number" xref: CiteXplore:18031907 "PubMed citation" xref: ChemIDplus:79-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C09690 "KEGG COMPOUND" xref: Beilstein:1343498 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:32319 is_a: CHEBI:51867 is_a: CHEBI:51689 [Term] id: CHEBI:49250 name: gamma-ionone def: "An ionone that has formula C13H20O." [] synonym: "(3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Ionon" RELATED [ChEBI:] synonym: "C13H20O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)\\C=C\\C1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=SFEOKXHPFMOVRM-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1864436 "Beilstein Registry Number" xref: ChemIDplus:79-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-76-5 "CAS Registry Number" is_a: CHEBI:49248 [Term] id: CHEBI:49251 name: (-)-gamma-ionone def: "A gamma-ionone that has formula C13H20O." [] synonym: "(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-gamma-ionone" RELATED [ChEBI:] synonym: "C13H20O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFEOKXHPFMOVRM-GUOLPTJISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6890883 "Beilstein Registry Number" is_a: CHEBI:49250 [Term] id: CHEBI:50281 name: lavandulol def: "A monoterpenoid that has formula C10H18O." [] synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC(CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1758907 "Beilstein Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:50282 name: (S)-lavandulol def: "A lavandulol that has formula C10H18O." [] synonym: "(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC[C@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5243593 "Beilstein Registry Number" is_a: CHEBI:50281 relationship: is_enantiomer_of CHEBI:50283 [Term] id: CHEBI:50283 name: (R)-lavandulol def: "A lavandulol that has formula C10H18O." [] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(R)-(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "(-)-2-isopropenyl-5-methyl-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC[C@@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:498-16-8 "CAS Registry Number" xref: Beilstein:1722732 "Beilstein Registry Number" is_a: CHEBI:50281 relationship: is_enantiomer_of CHEBI:50282 [Term] id: CHEBI:50462 name: citronellol def: "A monoterpenoid that has formula C10H20O." [] synonym: "2,6-Dimethyl-2-octen-8-ol" RELATED [ChemIDplus:] synonym: "2,3-Dihydrogeraniol" RELATED [NIST Chemistry WebBook:] synonym: "3,7-Dimethyl-6-octen-1-ol" RELATED [ChemIDplus:] synonym: "beta-Citronellol" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Elenol" RELATED [NIST Chemistry WebBook:] synonym: "Cephrol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [ChemIDplus:] synonym: "CC(CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106-22-9 "CAS Registry Number" xref: Beilstein:1362474 "Beilstein Registry Number" xref: ChEMBL:498945 "ChEMBL COMPOUND" xref: ChemIDplus:106-22-9 "CAS Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:88 name: (S)-(-)-citronellol def: "A citronellol that has formula C10H20O." [] synonym: "(3S)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Citronellol" RELATED [KEGG COMPOUND:] synonym: "(S)-3,7-dimethyl-6-octen-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(-)-3,7-Dimethyloct-6-en-1-ol" RELATED [ChemIDplus:] synonym: "l-Citronellol" RELATED [ChemIDplus:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11386 "KEGG COMPOUND" xref: Beilstein:1721505 "Beilstein Registry Number" xref: KEGG COMPOUND:7540-51-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0102010012 "LIPID MAPS instance" xref: NIST Chemistry WebBook:7540-51-4 "CAS Registry Number" is_a: CHEBI:50462 relationship: is_enantiomer_of CHEBI:10360 [Term] id: CHEBI:10360 name: (R)-(+)-citronellol def: "A citronellol that has formula C10H20O." [] synonym: "(3R)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-Citronellol" EXACT [KEGG COMPOUND:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721506 "Beilstein Registry Number" xref: KEGG COMPOUND:C09849 "KEGG COMPOUND" xref: KEGG COMPOUND:1117-61-9 "CAS Registry Number" xref: LIPID MAPS:LMPR0102010008 "LIPID MAPS instance" is_a: CHEBI:50462 relationship: is_enantiomer_of CHEBI:88 [Term] id: CHEBI:50563 name: iridoid monoterpenoid def: "One of a class of monoterpenoids biosynthesized from isoprene and often intermediates in the biosynthesis of alkaloids. Iridoids usually consist of a cyclopentane ring fused to a six-membered oxygen heterocycle." [] synonym: "iridoid monoterpenoids" RELATED [ChEBI:] synonym: "iridoid monoterpenoid" EXACT [ChEBI:] xref: Wikipedia:Iridoid "Wikipedia" is_a: CHEBI:25409 [Term] id: CHEBI:18002 name: (-)-secologanin alt_id: CHEBI:45549 alt_id: CHEBI:9076 alt_id: CHEBI:15070 alt_id: CHEBI:18500 def: "An iridoid monoterpenoid that has formula C17H24O10." [] synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate" RELATED [IUBMB:] synonym: "METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE" RELATED [PDBeChem:] synonym: "(-)-Secologanin" EXACT [KEGG COMPOUND:] synonym: "Secologanin" RELATED [KEGG COMPOUND:] synonym: "3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "C17H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSKKDSFETGLMSB-NRZPKYKESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102070002 "LIPID MAPS instance" xref: PDBeChem:SCG "PDBeChem" xref: KEGG COMPOUND:C01852 "KEGG COMPOUND" xref: ChemIDplus:19351-63-4 "CAS Registry Number" xref: KEGG COMPOUND:19351-63-4 "CAS Registry Number" xref: Beilstein:1441446 "Beilstein Registry Number" is_a: CHEBI:50563 is_a: CHEBI:22798 is_a: CHEBI:26407 is_a: CHEBI:33308 [Term] id: CHEBI:53177 name: beta-cyclocitral def: "A monoterpenoid formally derived from citral by cyclisation." [] synonym: "2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOQGCGNUWBPGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042086 "Beilstein Registry Number" xref: ChemIDplus:432-25-7 "CAS Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:53169 name: safranal def: "A monoterpenoid formally derived from beta-cyclocitral by dehydrogenation." [] synonym: "2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene" RELATED [ChemIDplus:] synonym: "2,6,6-Trimethylcyclohexa-1,3-dienyl methanal" RELATED [ChemIDplus:] synonym: "(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal" RELATED [ChemIDplus:] synonym: "Dehydro-beta-cyclocitral" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:116-26-7 "CAS Registry Number" xref: ChemIDplus:116-26-7 "CAS Registry Number" xref: SUBMITTER:C17062 "KEGG COMPOUND" is_a: CHEBI:25409 relationship: has_functional_parent CHEBI:53177 [Term] id: CHEBI:53167 name: hydroxy-beta-cyclocitral def: "A monoterpenoid formally derived from beta-cyclocitral by hydroxylation." [] synonym: "(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxycyclocitral" RELATED [UniProt:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)C[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWPMTVXRLXPNDP-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12509521 "PubMed citation" xref: Beilstein:3539363 "Beilstein Registry Number" is_a: CHEBI:25409 relationship: has_functional_parent CHEBI:53177 [Term] id: CHEBI:53168 name: picrocrocin def: "A beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron." [] synonym: "(R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "(1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O7" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHJCSAICLADIN-WYWSWGBSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12509521 "PubMed citation" xref: KEGG COMPOUND:C17055 "KEGG COMPOUND" xref: ChemIDplus:138-55-6 "CAS Registry Number" xref: Beilstein:37745 "Beilstein Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:53177 [Term] id: CHEBI:64213 name: cantharidin def: "A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A." [] synonym: "Cantharone" RELATED [ChemIDplus:] synonym: "(3aR,4S,7R,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride" RELATED [ChemIDplus:] synonym: "Kantharidin" RELATED [ChemIDplus:] synonym: "1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride" RELATED [ChemIDplus:] synonym: "Cantharidine" RELATED [ChemIDplus:] synonym: "C10H12O4" RELATED FORMULA [ChEBI:] synonym: "C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-" RELATED InChI [ChEBI:] synonym: "InChIKey=DHZBEENLJMYSHQ-XCVPVQRUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:85302 "Reaxys Registry Number" xref: Wikipedia:Cantharidin "Wikipedia" xref: CiteXplore:22233030 "PubMed citation" xref: CiteXplore:21595743 "PubMed citation" xref: ChemIDplus:56-25-7 "CAS Registry Number" xref: CiteXplore:22001622 "PubMed citation" xref: CiteXplore:22351815 "PubMed citation" xref: CiteXplore:22380659 "PubMed citation" xref: CiteXplore:21907641 "PubMed citation" xref: ChEMBL:169448 "ChEMBL COMPOUND" xref: ChemIDplus:85302 "Beilstein Registry Number" xref: CiteXplore:20594813 "PubMed citation" xref: CiteXplore:21668865 "PubMed citation" xref: CiteXplore:22402807 "PubMed citation" xref: CiteXplore:21930197 "PubMed citation" is_a: CHEBI:25409 relationship: has_role CHEBI:62670 relationship: has_role CHEBI:24527 is_a: CHEBI:36609 [Term] id: CHEBI:64229 name: 6-isopropenyl-3-methyloxepan-2-one def: "A terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively." [] synonym: "6-isopropenyl-3-methyloxepan-2-one" EXACT [UniProt:] synonym: "3-methyl-6-isopropenyloxepan-2-one" RELATED [ChEBI:] synonym: "3-methyl-6-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(COC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKYOZJVRPOMGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:6-isopropenyl-3-methyloxepan-2-one "MetaCyc" is_a: CHEBI:25409 is_a: CHEBI:37668 is_a: CHEBI:50239 [Term] id: CHEBI:64230 name: (3R,6S)-6-isopropenyl-3-methyloxepan-2-one def: "An optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3R,6S)-configuration." [] synonym: "(3R,6S)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,6R)-6-isopropenyl-3-methyloxepan-2-one" RELATED [UniProt:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](COC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKYOZJVRPOMGL-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11141200 "Reaxys Registry Number" xref: SUBMITTER:CPD-10048 "MetaCyc" is_a: CHEBI:64229 [Term] id: CHEBI:64232 name: (3S,6R)-6-isopropenyl-3-methyloxepan-2-one def: "An optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6R)-configuration." [] synonym: "(3S,6R)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,6S)-6-isopropenyl-3-methyloxepan-2-one" RELATED [UniProt:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H](COC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKYOZJVRPOMGL-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C11418 "KEGG COMPOUND" xref: Reaxys:11141199 "Reaxys Registry Number" xref: SUBMITTER:CPD-10069 "MetaCyc" is_a: CHEBI:64229 [Term] id: CHEBI:64231 name: (3S,6S)-6-isopropenyl-3-methyloxepan-2-one def: "An optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6S)-configuration." [] synonym: "(3S,6R)-6-isopropenyl-3-methyloxepan-2-one" RELATED [UniProt:] synonym: "(3S,6S)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@H](COC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKYOZJVRPOMGL-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:11141204 "Reaxys Registry Number" xref: SUBMITTER:CPD-10068 "MetaCyc" is_a: CHEBI:64229 [Term] id: CHEBI:64274 name: 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one def: "A terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7." [] synonym: "7-hydroxy-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-4-isopropenyl-7-methyloxepan-2-one" EXACT [UniProt:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)(O)OC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZVPZXLETLTSEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3-Isopropenyl-4H-hexano-lactones "MetaCyc" is_a: CHEBI:50239 is_a: CHEBI:25409 is_a: CHEBI:37668 [Term] id: CHEBI:26207 name: polyterpenoid def: "A polymeric terpenoid having a C5n skeleton, where n is greater than 8." [] synonym: "polyterpenoids" RELATED [ChEBI:] synonym: "politerpenoides" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:26658 name: sesquiterpenoid def: "A terpenoid having a C15 skeleton." [] synonym: "sesquiterpenoides" RELATED [ChEBI:] synonym: "sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:26657 name: sesquiterpene alkaloid synonym: "sesquiterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:26658 is_a: CHEBI:26871 [Term] id: CHEBI:35650 name: dendrobane def: "A sesquiterpene alkaloid that has formula C16H27NO." [] synonym: "dendrobane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNAJNLDGWVFACK-LUWMMQMLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26657 is_a: CHEBI:38525 [Term] id: CHEBI:36758 name: apo carotenoid sesquiterpenoid synonym: "apo carotenoid sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 is_a: CHEBI:53183 [Term] id: CHEBI:20256 name: 4'-hydroxy-alpha-ionylideneacetic acid is_a: CHEBI:36758 [Term] id: CHEBI:22457 name: alpha-ionylideneethanol is_a: CHEBI:36758 [Term] id: CHEBI:22145 name: abscisic alcohol is_a: CHEBI:36758 [Term] id: CHEBI:27068 name: trans-abscisic alcohol is_a: CHEBI:22145 [Term] id: CHEBI:22150 name: abscisic acid 1',4'-trans-diol is_a: CHEBI:36758 [Term] id: CHEBI:17269 name: Latia luciferin alt_id: CHEBI:21430 alt_id: CHEBI:6387 alt_id: CHEBI:12420 def: "An apo carotenoid sesquiterpenoid that has formula C15H24O2." [] synonym: "(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate" RELATED [JCBN:] synonym: "(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "latiluciferin" RELATED [ChEBI:] synonym: "Latia luciferin" EXACT [KEGG COMPOUND:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=MJURCEOLOMHLAX-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02293 "KEGG COMPOUND" xref: KEGG COMPOUND:21730-91-6 "CAS Registry Number" is_a: CHEBI:36758 relationship: has_role CHEBI:25078 [Term] id: CHEBI:18015 name: oxidized Latia luciferin alt_id: CHEBI:25743 alt_id: CHEBI:7828 alt_id: CHEBI:14710 def: "A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group." [] synonym: "7,8-dihydro-beta-ionone" RELATED [ChEBI:] synonym: "4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-beta-ionone" RELATED [ChEBI:] synonym: "oxidized Latia luciferin" EXACT [ChEBI:] synonym: "Oxidized Latia luciferin" EXACT [KEGG COMPOUND:] synonym: "C13H22O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:OXIDIZED-LATIA-LUCIFERIN "MetaCyc" xref: Reaxys:17283-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03527 "KEGG COMPOUND" is_a: CHEBI:51867 is_a: CHEBI:17269 relationship: has_role CHEBI:25747 [Term] id: CHEBI:37667 name: sesquiterpene lactone def: "Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a gamma-lactone ring." [] synonym: "sesquiterpene lactones" RELATED [ChEBI:] is_a: CHEBI:26658 is_a: CHEBI:37668 [Term] id: CHEBI:2439 name: acroptilin def: "An azulenofuran that has formula C19H23ClO7." [] synonym: "(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acroptilin" EXACT [KEGG COMPOUND:] synonym: "Chlorohyssopifolin C" RELATED [KEGG COMPOUND:] synonym: "C19H23ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFRUYYQMUJRBAN-LKUPFZQBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09288 "KEGG COMPOUND" xref: KEGG COMPOUND:41787-75-1 "CAS Registry Number" xref: ChemIDplus:41787-75-1 "CAS Registry Number" is_a: CHEBI:37667 is_a: CHEBI:39433 [Term] id: CHEBI:2425 name: achillin def: "An azulenofuran that has formula C15H18O3." [] synonym: "Achillin" EXACT [KEGG COMPOUND:] synonym: "(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJPSSVHNEGMBDQ-OAACRXHESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5956-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C09287 "KEGG COMPOUND" is_a: CHEBI:39433 is_a: CHEBI:37667 [Term] id: CHEBI:2540 name: alantolactone def: "A naphthofuran that has formula C15H20O2." [] synonym: "Alantolactone" EXACT [KEGG COMPOUND:] synonym: "(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOYOCNNSUAQNS-AGNJHWRGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:546-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C09289 "KEGG COMPOUND" xref: ChEMBL:325907 "ChEMBL COMPOUND" is_a: CHEBI:37667 is_a: CHEBI:39270 [Term] id: CHEBI:2620 name: amaralin def: "An azulenofuran that has formula C15H20O4." [] synonym: "(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaralin" EXACT [KEGG COMPOUND:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPNBRTWIMIGGMT-MIPSWGQUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6831-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C09291 "KEGG COMPOUND" is_a: CHEBI:37667 is_a: CHEBI:39433 [Term] id: CHEBI:223316 name: (+)-artemisinin alt_id: CHEBI:8718 def: "A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "QHS" RELATED [ChEBI:] synonym: "artemisinina" RELATED [ChemIDplus:] synonym: "(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "huanghuahaosu" RELATED [ChEBI:] synonym: "artemisinin" RELATED INN [ChemIDplus:] synonym: "artemisinine" RELATED [ChemIDplus:] synonym: "arteannuin" RELATED [ChemIDplus:] synonym: "Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one" RELATED [ChemIDplus:] synonym: "1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one" RELATED [ChEMBL:] synonym: "artemisininum" RELATED INN [ChemIDplus:] synonym: "Qinghaosu" RELATED [ChEBI:] synonym: "Qing Hau Sau" RELATED [KEGG DRUG:] synonym: "Qinghaosu" RELATED [ChemIDplus:] synonym: "Quing Hau Sau" RELATED [KEGG COMPOUND:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)C(=O)O[C@]1([H])O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:7877142 "PubMed citation" xref: KEGG DRUG:63968-64-9 "CAS Registry Number" xref: Wikipedia:Artemisinin "Wikipedia" xref: CiteXplore:22174561 "PubMed citation" xref: ChEMBL:8544181 "PubMed citation" xref: CiteXplore:18008167 "PubMed citation" xref: KEGG DRUG:D02481 "KEGG DRUG" xref: KEGG COMPOUND:C09538 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103190003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:63968-64-9 "CAS Registry Number" xref: MetaCyc:CPD-7561 "MetaCyc" xref: Gmelin:1755493 "Gmelin Registry Number" xref: CiteXplore:19090980 "PubMed citation" xref: Reaxys:4194670 "Reaxys Registry Number" xref: CiteXplore:15330155 "PubMed citation" xref: KEGG COMPOUND:63968-64-9 "CAS Registry Number" xref: Beilstein:4194670 "Beilstein Registry Number" xref: ChemIDplus:63968-64-9 "CAS Registry Number" is_a: CHEBI:37667 relationship: has_role CHEBI:38068 is_a: CHEBI:25702 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63920 name: artemisinin derivative def: "Any organic peroxide formally obtained from artemisinin." [] synonym: "artemisinin derivatives" RELATED [ChEBI:] synonym: "Qinghaosu derivative" RELATED [ChEBI:] synonym: "Qinghaosu derivatives" RELATED [ChEBI:] is_a: CHEBI:25702 relationship: has_functional_parent CHEBI:223316 [Term] id: CHEBI:63918 name: artesunate def: "An artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria." [] synonym: "artesunate" RELATED INN [ChemIDplus:] synonym: "artesunic acid" RELATED [ChemIDplus:] synonym: "dihydroqinghasu hemsuccinate" RELATED [ChemIDplus:] synonym: "artesunatum" RELATED INN [ChemIDplus:] synonym: "butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester" RELATED [NIST Chemistry WebBook:] synonym: "AS" RELATED [ChEBI:] synonym: "artesunato" RELATED INN [ChemIDplus:] synonym: "4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@]1([H])O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIHJKUPKCHIPAT-AHIGJZGOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6003212 "Reaxys Registry Number" xref: ChemIDplus:182824-33-5 "CAS Registry Number" xref: ChemIDplus:88495-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:88495-63-0 "CAS Registry Number" xref: KEGG DRUG:88495-63-0 "CAS Registry Number" xref: KEGG DRUG:D02482 "KEGG DRUG" xref: Wikipedia:Artesunate "Wikipedia" is_a: CHEBI:63920 relationship: has_role CHEBI:38068 is_a: CHEBI:26658 is_a: CHEBI:36244 is_a: CHEBI:59770 [Term] id: CHEBI:195280 name: artemether def: "An artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "methyl-dihydroartemisinine" RELATED [ChemIDplus:] synonym: "10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane" RELATED [ChEMBL:] synonym: "artemetero" RELATED INN [ChemIDplus:] synonym: "beta-dihydroartemisinin methyl ether" RELATED [ChemIDplus:] synonym: "artemetherum" RELATED INN [ChemIDplus:] synonym: "(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane" RELATED [ChEBI:] synonym: "artemisininelactol methyl ether" RELATED [ChemIDplus:] synonym: "dihydroartemisinin methyl ether" RELATED [ChemIDplus:] synonym: "beta-artemether" RELATED [ChemIDplus:] synonym: "(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine" EXACT IUPAC_NAME [IUPAC:] synonym: "artemether" RELATED INN [KEGG DRUG:] synonym: "C16H26O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXYIRMFQILZOAM-HVNFFKDJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:11141088 "PubMed citation" xref: ChEMBL:12781185 "PubMed citation" xref: ChEMBL:16033274 "PubMed citation" xref: KEGG DRUG:D02483 "KEGG DRUG" xref: ChemIDplus:71963-77-4 "CAS Registry Number" xref: ChEMBL:17242150 "PubMed citation" xref: ChEMBL:17404003 "PubMed citation" xref: KEGG DRUG:71963-77-4 "CAS Registry Number" xref: ChEMBL:673926 "ChEMBL COMPOUND" xref: ChEMBL:3279208 "PubMed citation" xref: DrugBank:DB06697 "DrugBank" xref: Beilstein:6569878 "Beilstein Registry Number" xref: ChEMBL:18243702 "PubMed citation" xref: Wikipedia:Artemether "Wikipedia" is_a: CHEBI:26658 relationship: has_role CHEBI:38068 is_a: CHEBI:59770 is_a: CHEBI:25702 is_a: CHEBI:63920 [Term] id: CHEBI:7939 name: parthenolide def: "A sesquiterpene lactone and active principle of feverfew." [] synonym: "(-)-Parthenolide" RELATED [ChemIDplus:] synonym: "(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Parthenolide" EXACT [KEGG COMPOUND:] synonym: "4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC\\C(C)=C\\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTEXNACQROZXEV-PVLRGYAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17986299 "PubMed citation" xref: Beilstein:3550011 "Beilstein Registry Number" xref: ChemIDplus:20554-84-1 "CAS Registry Number" xref: KEGG COMPOUND:20554-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C07609 "KEGG COMPOUND" xref: ChEMBL:475371 "ChEMBL COMPOUND" is_a: CHEBI:37667 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:49110 [Term] id: CHEBI:9776 name: tulipinolide def: "A germacranolide sesqiterpene lactone, based on a 2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl skeleton." [] synonym: "(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tulipinolide" EXACT [KEGG COMPOUND:] synonym: "epitulipinolide" RELATED [ChemIDplus:] synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1C\\C(C)=C\\CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPNVKIZABMRHNR-DUUXJKDPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1626295 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:C09564 "KEGG COMPOUND" xref: KEGG COMPOUND:24164-12-3 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:3900 name: costunolide alt_id: CHEBI:545296 def: "A sesquiterpene lactone whose 10-membered carbocyclic skeleton places it in the germacranolide group." [] synonym: "Costunolid" RELATED [ChemIDplus:] synonym: "Costus lactone" RELATED [ChemIDplus:] synonym: "(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone" RELATED [ChemIDplus:] synonym: "(+)-Costunolide" RELATED [ChEBI:] synonym: "(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-costunolide" RELATED [UniProt:] synonym: "Costunlide" RELATED [ChemIDplus:] synonym: "Costunolide" EXACT [KEGG COMPOUND:] synonym: "(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one" RELATED [ChEBI:] synonym: "(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYLQFBHBWLLLL-AHNJNIBGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09382 "KEGG COMPOUND" xref: ChemIDplus:553-21-9 "CAS Registry Number" xref: Beilstein:14451 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: CiteXplore:11912066 "PubMed citation" xref: KEGG COMPOUND:553-21-9 "CAS Registry Number" xref: ChEMBL:14510592 "PubMed citation" is_a: CHEBI:37667 relationship: has_role CHEBI:35443 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:36044 [Term] id: CHEBI:6390 name: laurenobiolide def: "A sesquiterpene lactone of the germacranolide group." [] synonym: "Laurenobiolide" EXACT [KEGG COMPOUND:] synonym: "[(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1\\C=C(C)\\CC\\C=C(C)\\CC2OC(=O)C(=C)C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORJVLIMAQARNOU-LXNAOKSISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7000904 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:C09492 "KEGG COMPOUND" xref: KEGG COMPOUND:35001-25-3 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:55349 name: deacetyllaurenobiolide def: "A sesquiterpene lactone of the germacranolide group, derived from laurenobiolide by deacetylation." [] synonym: "deacetyl laurenobiolide" RELATED [ChEBI:] synonym: "(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\[C@H](O)C2C(C1)OC(=O)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRDLPOYYWWRSPZ-MCHJIZRYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6476889 "PubMed citation" xref: Beilstein:6999911 "Beilstein Registry Number" is_a: CHEBI:37667 relationship: has_functional_parent CHEBI:6390 [Term] id: CHEBI:2853 name: artemorin def: "A sesquiterpene lactone of the germacranolide group." [] synonym: "Artemorin" EXACT [KEGG COMPOUND:] synonym: "(7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNHKVMWTQCZYHK-CVZWCJCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6476889 "PubMed citation" xref: Beilstein:1623173 "Beilstein Registry Number" xref: KEGG COMPOUND:64845-92-7 "CAS Registry Number" xref: KEGG COMPOUND:C09345 "KEGG COMPOUND" is_a: CHEBI:37667 [Term] id: CHEBI:55361 name: verlotorin def: "A hydroperoxide sesquiterpene lactone of the germacranolide group." [] synonym: "(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxycostunolide" RELATED [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXRHWRRLTANMPL-CVZWCJCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 [Term] id: CHEBI:9023 name: santamarin alt_id: CHEBI:244416 def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one" RELATED [ChEBI:] synonym: "santamarine" RELATED [ChEBI:] synonym: "Balchanin" RELATED [ChemIDplus:] synonym: "(+)-santamarine" RELATED [ChEBI:] synonym: "(3aS)-2,3,3abeta,4,5,5a,6,7,9abeta,9balpha-Decahydro-6alpha-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2-one" RELATED [ChEBI:] synonym: "Santamarin" EXACT [KEGG COMPOUND:] synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydro-3H-naphtho[1,2-b]furan-2-one" RELATED [ChEMBL:] synonym: "santamarin" EXACT [ChEMBL:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSSEPIRACGCBO-PFFFPCNUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09544 "KEGG COMPOUND" xref: Beilstein:1287299 "Beilstein Registry Number" xref: KEGG COMPOUND:4290-13-5 "CAS Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: ChemIDplus:4290-13-5 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:540787 name: reynosin def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "(3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:] synonym: "(+)-reynosin" RELATED [ChEBI:] synonym: "(3aR,5aR,6S,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylidene)decahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@H]3CC[C@@]1(C)[C@@H](O)CCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKBUODICGDOIGB-JYKNGBAOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6476889 "PubMed citation" xref: ChemIDplus:28254-53-7 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:244418 name: dehydrocostuslactone def: "A guaianolide sesquiterpene lactone." [] synonym: "Dehydrocostus lactone" RELATED [ChemIDplus:] synonym: "(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NETSQGRTUNRXEO-XUXIUFHCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:477-43-0 "CAS Registry Number" xref: Beilstein:4733740 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 [Term] id: CHEBI:5981 name: isoalantolactone alt_id: CHEBI:325864 def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "eudesma-4(14),11(13)-dieno-12,8beta-olactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoalantolactone" EXACT [KEGG COMPOUND:] synonym: "(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-alantolacton" RELATED [ChEMBL:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVUANYCQTOGILD-QVHKTLOISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09484 "KEGG COMPOUND" xref: ChemIDplus:470-17-7 "CAS Registry Number" xref: CiteXplore:1444579 "PubMed citation" xref: KEGG COMPOUND:470-17-7 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:3103 name: bilobalide def: "A terpenoid trilactone found in extracts of Ginkgo biloba." [] synonym: "(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOLPUWBMSBJXER-YDGSQGCISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5303543 "Beilstein Registry Number" xref: KEGG COMPOUND:33570-04-6 "CAS Registry Number" xref: ChEMBL:842001 "ChEMBL COMPOUND" xref: ChemIDplus:33570-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C07605 "KEGG COMPOUND" is_a: CHEBI:37667 [Term] id: CHEBI:2848 name: artabsin def: "A tricyclic sesquiterpene lactone found in wormwood." [] synonym: "Artabsin" EXACT [KEGG COMPOUND:] synonym: "3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one" RELATED [ChemIDplus:] synonym: "(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXBCLQRTBGRRDB-MJVIGCOGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24399-20-0 "CAS Registry Number" xref: Beilstein:22189 "Beilstein Registry Number" xref: KEGG COMPOUND:C09301 "KEGG COMPOUND" xref: ChemIDplus:24399-20-0 "CAS Registry Number" is_a: CHEBI:37667 [Term] id: CHEBI:9516 name: thapsigargin alt_id: CHEBI:363811 alt_id: CHEBI:45970 def: "A hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations." [] synonym: "Tg" RELATED [ChEBI:] synonym: "thapsigargine" RELATED [ChEBI:] synonym: "octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester" RELATED [ChEBI:] synonym: "Thapsigargin" EXACT [KEGG COMPOUND:] synonym: "(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H50O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(\\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXFPJGBNCFXKPI-FSIHEZPISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4649293 "Beilstein Registry Number" xref: ChEMBL:251991 "ChEMBL COMPOUND" xref: ChemIDplus:67526-95-8 "CAS Registry Number" is_a: CHEBI:37667 is_a: CHEBI:26979 relationship: has_role CHEBI:60186 [Term] id: CHEBI:324935 name: fumagillol alt_id: CHEBI:48636 def: "A sesquiterpenoid with antimicrobial properties." [] synonym: "(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1([C@H](OC)[C@H](O)CC[C@]11CO1)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVCTNCUIVEQOY-JQOWZUPLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5340842 "Beilstein Registry Number" xref: ChemIDplus:108102-51-8 "CAS Registry Number" relationship: has_role CHEBI:33281 is_a: CHEBI:26658 [Term] id: CHEBI:207229 name: dihydroartemisinin def: "A sesquiterpenoid compound which is used as a drug for treatment of malaria." [] synonym: "(3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol(Dihydroartemisinin)" RELATED [ChEMBL:] synonym: "C15H24O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJDCWCLMFKKGEE-HVDUHBCDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:3669021 "PubMed citation" xref: Beilstein:4185848 "Beilstein Registry Number" xref: ChEMBL:10893313 "PubMed citation" is_a: CHEBI:26658 relationship: has_role CHEBI:38068 [Term] id: CHEBI:55517 name: trichothecene def: "Any one of a large family of chemically related mycotoxins with a structure based on a sesquiterpene skeleton. The most important structural features causing the biological activities of trichothecenes are a 12,13-epoxy ring, the presence of hydroxy or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain." [] synonym: "trichothecenes" RELATED [ChEBI:] synonym: "C15H17O2R5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2" RELATED SMILES [ChEBI:] is_a: CHEBI:26658 relationship: has_role CHEBI:25442 [Term] id: CHEBI:230243 name: verrucarin A alt_id: CHEBI:9968 def: "A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group." [] synonym: "(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Verrucarin A" EXACT [KEGG COMPOUND:] synonym: "Muconomycin A" RELATED [KEGG COMPOUND:] synonym: "C27H34O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H]3OC(=O)\\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUGUZJQJYVUHS-IDXDZYHTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1612598 "Beilstein Registry Number" xref: ChemIDplus:3148-09-2 "CAS Registry Number" xref: KEGG COMPOUND:3148-09-2 "CAS Registry Number" xref: KEGG COMPOUND:C09746 "KEGG COMPOUND" is_a: CHEBI:55517 is_a: CHEBI:25105 is_a: CHEBI:32955 [Term] id: CHEBI:9192 name: solavetivone def: "A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer)." [] synonym: "(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one" RELATED [ChEBI:] synonym: "solavetivone" EXACT [UniProt:] synonym: "Solavetivone" EXACT [KEGG COMPOUND:] synonym: "(-)-solavetivone" RELATED [ChemIDplus:] synonym: "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "katahdinone" RELATED [ChemIDplus:] synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGCUSSRGQNHZRW-UMVBOHGHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:54878-25-0 "CAS Registry Number" xref: CiteXplore:17715131 "PubMed citation" xref: ChemIDplus:54878-25-0 "CAS Registry Number" xref: ChEMBL:565813 "ChEMBL COMPOUND" xref: Reaxys:1911510 "Reaxys Registry Number" xref: KEGG COMPOUND:C09737 "KEGG COMPOUND" is_a: CHEBI:33599 relationship: has_role CHEBI:26115 is_a: CHEBI:26658 is_a: CHEBI:3992 [Term] id: CHEBI:63892 name: zerumbone def: "A sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia." [] synonym: "(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "zerumbone" EXACT [UniProt:] synonym: "(E,E,E)-2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one" RELATED [ChemIDplus:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\C(=O)\\C(C)=C\\CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GIHNTRQPEMKFKO-SKTNYSRSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21527993 "PubMed citation" xref: CiteXplore:20546845 "PubMed citation" xref: Reaxys:3199411 "Reaxys Registry Number" xref: ChEMBL:507810 "ChEMBL COMPOUND" xref: CiteXplore:21307568 "PubMed citation" xref: CiteXplore:20708800 "PubMed citation" xref: CiteXplore:21423870 "PubMed citation" xref: SUBMITTER:21668645 "PubMed citation" xref: CiteXplore:19343171 "PubMed citation" xref: CiteXplore:20955360 "PubMed citation" xref: ChemIDplus:471-05-6 "CAS Registry Number" xref: CiteXplore:21367956 "PubMed citation" xref: MetaCyc:CPD-11421 "MetaCyc" is_a: CHEBI:26658 is_a: CHEBI:3992 [Term] id: CHEBI:64695 name: pyripyropene A def: "A sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups." [] synonym: "(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMQOFWSZRQWEV-RVTXXDJVSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2012015410 "Patent" xref: CiteXplore:19571395 "PubMed citation" xref: Reaxys:7240649 "Reaxys Registry Number" xref: Patent:EP2319923 "Patent" xref: CiteXplore:8150710 "PubMed citation" xref: CiteXplore:22228366 "PubMed citation" xref: ChemIDplus:147444-03-9 "CAS Registry Number" xref: CiteXplore:21224862 "PubMed citation" xref: CiteXplore:18955816 "PubMed citation" xref: CiteXplore:8626247 "PubMed citation" xref: CiteXplore:22098352 "PubMed citation" xref: Patent:WO2011093185 "Patent" xref: Patent:KR20110038678 "Patent" xref: Patent:WO2010010955 "Patent" xref: CiteXplore:21393580 "PubMed citation" is_a: CHEBI:26658 relationship: has_role CHEBI:26619 is_a: CHEBI:38163 relationship: has_role CHEBI:64697 [Term] id: CHEBI:26660 name: sesterterpenoid def: "A terpenoid having a C25 skeleton. Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." [] synonym: "sesterterpenoids" RELATED [ChEBI:] synonym: "sesterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:59370 name: scalarane sesterterpenoid def: "A class of sesterterpenoids based on the structure of the hypothetical sesterterpene scalarane." [] is_a: CHEBI:26660 [Term] id: CHEBI:59361 name: scalarin def: "A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida)." [] synonym: "(17a(1)R)-12alpha-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "(19R)-12alpha-acetyloxy-19-hydroxy-5alpha-scalarane-20,19-carbolactone" RELATED [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLFJWLVMFJQJEU-HWOCEHATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2824619 "Beilstein Registry Number" is_a: CHEBI:59370 relationship: has_role CHEBI:26619 [Term] id: CHEBI:519990 name: 12-epi-scalarin def: "The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia." [] synonym: "12-epi-scalarin" EXACT [ChEMBL:] synonym: "(17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLFJWLVMFJQJEU-VUZQMFHASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17988093 "PubMed citation" is_a: CHEBI:59370 relationship: has_role CHEBI:26619 [Term] id: CHEBI:26871 name: terpene alkaloid synonym: "terpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:26873 is_a: CHEBI:22315 [Term] id: CHEBI:50522 name: monoterpene alkaloid synonym: "monoterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:26871 [Term] id: CHEBI:3157 name: boschniakine def: "A monoterpene alkaloid that has formula C10H11NO." [] synonym: "(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde" RELATED [ChemIDplus:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde" RELATED [ChemIDplus:] synonym: "Boschniakine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCc2c(C=O)cncc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPRAONAUWNNOOV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18070-40-1 "CAS Registry Number" xref: Beilstein:3934 "Beilstein Registry Number" xref: KEGG COMPOUND:18070-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C09915 "KEGG COMPOUND" is_a: CHEBI:50522 [Term] id: CHEBI:26935 name: tetraterpenoid def: "A terpenoid having a C40 skeleton." [] synonym: "C40 isoprenoids" RELATED [LIPID MAPS:] synonym: "tetraterpenoides" RELATED [ChEBI:] synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR0107 "LIPID MAPS class" is_a: CHEBI:26873 [Term] id: CHEBI:36615 name: triterpenoid alt_id: CHEBI:9748 alt_id: CHEBI:27151 def: "A terpenoid having a C30 skeleton." [] synonym: "Triterpenoid" EXACT [KEGG COMPOUND:] synonym: "triterpenoids" RELATED [ChEBI:] synonym: "triterpenoides" RELATED [ChEBI:] xref: KEGG COMPOUND:C06085 "KEGG COMPOUND" is_a: CHEBI:26873 [Term] id: CHEBI:39434 name: limonoid synonym: "limonoids" RELATED [ChEBI:] is_a: CHEBI:36615 is_a: CHEBI:25000 [Term] id: CHEBI:38473 name: azadirachtin def: "A family of terpenoids isolated from the neem tree (Azadirachta indica)." [] synonym: "azadirachtins" RELATED [ChEBI:] relationship: has_role CHEBI:38456 relationship: has_role CHEBI:22917 is_a: CHEBI:39434 [Term] id: CHEBI:2942 name: azadirachtin A def: "An azadirachtin that has formula C35H44O16." [] synonym: "Azadirachtin A" EXACT [KEGG COMPOUND:] synonym: "Azadirachtin" RELATED [KEGG COMPOUND:] synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJWQUOZFUQQJ-NDAWSKJSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11141-17-6 "CAS Registry Number" xref: LIPID MAPS:LMPR0106100001 "LIPID MAPS instance" xref: ChEMBL:582707 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08748 "KEGG COMPOUND" xref: KEGG COMPOUND:11141-17-6 "CAS Registry Number" xref: Beilstein:4650697 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:38471 name: azadirachtin B def: "An azadirachtin that has formula C35H44O16." [] synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJWQUOZFUQQJ-UZTPERQESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95507-03-2 "CAS Registry Number" xref: Beilstein:8182268 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:38510 name: azadirachtin H def: "An azadirachtin that has formula C33H42O14." [] synonym: "methyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-10a(8H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H42O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILMJTWSQVCYIKY-YAYGENDCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:543738 "ChEMBL COMPOUND" xref: Beilstein:7508573 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:38520 name: azadirachtin I def: "An azadirachtin that has formula C32H42O12." [] synonym: "azadirachtin I" EXACT [ChemIDplus:] synonym: "(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTVGLMFEPSBEIA-GSWRAVRCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134788-16-2 "CAS Registry Number" xref: Beilstein:9604745 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:16226 name: limonin alt_id: CHEBI:14509 alt_id: CHEBI:6467 alt_id: CHEBI:14511 alt_id: CHEBI:25042 def: "A limonoid that has formula C26H30O8." [] synonym: "Obaculactone" RELATED [ChemIDplus:] synonym: "Limonoic acid, di-delta-lactone" RELATED [ChemIDplus:] synonym: "Evodia fruit" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [ChEBI:] synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [ChemIDplus:] synonym: "Citrolimonin" RELATED [ChemIDplus:] synonym: "Dictamnolactone" RELATED [ChemIDplus:] synonym: "Limonoate D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "Limonin" EXACT [KEGG COMPOUND:] synonym: "Evodin" RELATED [KEGG COMPOUND:] synonym: "C26H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDSLGBFQAGHBE-MSGMIQHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00173 "KEGG DRUG" xref: ChemIDplus:1180-71-8 "CAS Registry Number" xref: KEGG COMPOUND:C03514 "KEGG COMPOUND" xref: KEGG COMPOUND:1180-71-8 "CAS Registry Number" is_a: CHEBI:39434 relationship: has_role CHEBI:27311 [Term] id: CHEBI:17133 name: deoxylimonoic acid alt_id: CHEBI:23632 alt_id: CHEBI:4415 alt_id: CHEBI:14117 def: "A limonoid that has formula C26H32O8." [] synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxylimonic acid" RELATED [KEGG COMPOUND:] synonym: "Deoxylimonate" RELATED [KEGG COMPOUND:] synonym: "C26H32O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLNLACOJSWLNHE-DYNITIQCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35606-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C02027 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16226 relationship: is_conjugate_acid_of CHEBI:58024 is_a: CHEBI:39434 [Term] id: CHEBI:16063 name: limonin 17-beta-D-glucoside alt_id: CHEBI:14315 alt_id: CHEBI:24283 alt_id: CHEBI:5419 def: "A beta-D-glucoside that has formula C32H42O14." [] synonym: "beta-D-glucosyl-limonin" RELATED [ChEBI:] synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Limonin 17-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Glucosyl-limonin" RELATED [KEGG COMPOUND:] synonym: "C32H42O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYIKIBQJAJRKQM-WNCNYDOCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123564-61-4 "CAS Registry Number" xref: Beilstein:4899426 "Beilstein Registry Number" xref: KEGG COMPOUND:C06740 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: is_conjugate_acid_of CHEBI:57626 relationship: has_functional_parent CHEBI:16226 [Term] id: CHEBI:15787 name: deoxylimonoic acid D-ring-lactone alt_id: CHEBI:23633 alt_id: CHEBI:4416 alt_id: CHEBI:14118 def: "A limonoid that has formula C26H34O9." [] synonym: "2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxylimononic acid D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "deoxylimononic acid D-ring-lactone" RELATED [UniProt:] synonym: "C26H34O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKCYOXFBVKBDA-DYNITIQCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04251 "KEGG COMPOUND" is_a: CHEBI:39434 relationship: is_conjugate_acid_of CHEBI:57516 [Term] id: CHEBI:7609 name: nomilin is_a: CHEBI:39434 [Term] id: CHEBI:52340 name: tricyclic triterpenoid synonym: "tricyclic triterpenoids" RELATED [ChEBI:] synonym: "triterpenoides triciclicos" RELATED [ChEBI:] is_a: CHEBI:36615 [Term] id: CHEBI:52317 name: thalianol alt_id: CHEBI:58888 def: "A tricyclic triterpenoid that has formula C30H50O." [] synonym: "(3S,13S,14R)-malabarica-8,17,21-trien-3-ol" RELATED [ChEBI:] synonym: "(13R,14R,17E)-podioda-8,17,21-trien-3beta-ol" RELATED [ChEBI:] synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "thalianol" EXACT [UniProt:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGAGPZOBTQYNRE-VMSIWEJCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9672077 "Beilstein Registry Number" is_a: CHEBI:52340 [Term] id: CHEBI:52318 name: thalianol epoxide alt_id: CHEBI:58889 def: "An epoxide that has formula C30H50O2." [] synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "thalianol epoxide" EXACT [UniProt:] synonym: "C30H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTXMMLYQVPCBO-JJDXWHOQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:52317 [Term] id: CHEBI:63461 name: achilleol B def: "A tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds." [] synonym: "achilleol B" EXACT [UniProt:] synonym: "(1S,3R)-2,2-dimethyl-4-methylidene-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-3-en-1-yl}cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC\\C(C)=C\\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPDQSNQDIGJUIR-FEHKDBFISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21526825 "PubMed citation" is_a: CHEBI:52340 [Term] id: CHEBI:60583 name: saponin def: "A compound with one or more hydrophilic glycoside moieties combined with a lipophilic triterpene derivative. Found in particular abundance in plant species." [] is_a: CHEBI:24400 relationship: has_part CHEBI:26606 relationship: has_part CHEBI:36615 relationship: has_role CHEBI:26619 [Term] id: CHEBI:4551 name: digoxin alt_id: CHEBI:569365 alt_id: CHEBI:616935 alt_id: CHEBI:41856 def: "Digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small." [] synonym: "digoxin" RELATED INN [ChemIDplus:] synonym: "(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "12beta-hydroxydigitoxin" RELATED [ChemIDplus:] synonym: "C41H64O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00298 "KEGG DRUG" xref: CiteXplore:8234291 "PubMed citation" xref: KEGG COMPOUND:20830-75-5 "CAS Registry Number" xref: Beilstein:77011 "Beilstein Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: PDB:1IGJ "PDB" xref: ChEMBL:681814 "ChEMBL COMPOUND" xref: ChemIDplus:20830-75-5 "CAS Registry Number" xref: DrugBank:DB00390 "DrugBank" xref: KEGG COMPOUND:C06956 "KEGG COMPOUND" xref: Wikipedia:Digoxin "Wikipedia" xref: PDBeChem:DGX "PDBeChem" is_a: CHEBI:38092 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:38070 is_a: CHEBI:60583 [Term] id: CHEBI:9188 name: solanine def: "A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of (22beta)-solanid-5-en-3beta-ol." [] synonym: "(22beta)-solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Solanine" EXACT [KEGG COMPOUND:] synonym: "alpha-Solanin" RELATED [ChemIDplus:] synonym: "C45H73NO15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:20562-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C10820 "KEGG COMPOUND" xref: ChemIDplus:77607 "Beilstein Registry Number" xref: ChemIDplus:20562-02-1 "CAS Registry Number" is_a: CHEBI:60583 relationship: has_functional_parent CHEBI:28374 [Term] id: CHEBI:63507 name: oleandrigenin monodigitoxoside def: "A saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3." [] synonym: "(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide" RELATED [ChEBI:] synonym: "Oleandrigenin 3-monodigitoxoside" RELATED [ChemIDplus:] synonym: "(3beta,5beta,16beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-acetate" RELATED [ChemIDplus:] synonym: "O-Acetylgitoroside" RELATED [ChemIDplus:] synonym: "16-acetyl-3beta-digitoxosylgitoxigenin" RELATED [ChEBI:] synonym: "C31H46O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3/t16-,19-,20+,21+,22-,23+,24+,26+,27+,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWTDCDSWAVIWER-DVZRJHCKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53735-71-0 "CAS Registry Number" xref: CiteXplore:7739045 "PubMed citation" xref: Reaxys:6029010 "Reaxys Registry Number" is_a: CHEBI:38092 is_a: CHEBI:36800 is_a: CHEBI:60583 is_a: CHEBI:47880 [Term] id: CHEBI:25872 name: pentacyclic triterpenoid synonym: "pentacyclic triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 [Term] id: CHEBI:51963 name: hopanoid alt_id: CHEBI:24620 alt_id: CHEBI:5761 synonym: "hopanoids" RELATED [ChEBI:] synonym: "Hopanoid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06084 "KEGG COMPOUND" is_a: CHEBI:25872 [Term] id: CHEBI:5171 name: friedelin def: "A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork." [] synonym: "(-)-friedelin" RELATED [ChEBI:] synonym: "D:A-friedooleanan-3-one" RELATED [ChemIDplus:] synonym: "friedelin" EXACT [UniProt:] synonym: "friedeline" RELATED [ChemIDplus:] synonym: "friedelan-3-one" RELATED [ChemIDplus:] synonym: "(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydropicen-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFMXGFHWLZPCFL-SVRPQWSVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21718291 "PubMed citation" xref: CiteXplore:17639555 "PubMed citation" xref: KEGG COMPOUND:C08626 "KEGG COMPOUND" xref: CiteXplore:20610397 "PubMed citation" xref: Patent:WO2009072916 "Patent" xref: ChemIDplus:559-74-0 "CAS Registry Number" xref: MetaCyc:CPD-13047 "MetaCyc" xref: ChEMBL:543905 "ChEMBL COMPOUND" xref: KEGG COMPOUND:559-74-0 "CAS Registry Number" xref: CiteXplore:20675291 "PubMed citation" is_a: CHEBI:25872 is_a: CHEBI:36130 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 [Term] id: CHEBI:63463 name: baccharis oxide def: "A pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions." [] synonym: "(2S,4aR,4bR,6aS,8R,10aR,10bR,12aS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydro-2H-2,4a-epoxychrysene" EXACT IUPAC_NAME [IUPAC:] synonym: "baccharis oxide" EXACT [UniProt:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPGOBAVTXMFTQR-LXERUMJASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1595725 "Reaxys Registry Number" xref: SUBMITTER:18850716 "PubMed citation" xref: Reaxys:19099090 "Reaxys Registry Number" is_a: CHEBI:25872 is_a: CHEBI:37407 [Term] id: CHEBI:26747 name: squalene triterpenoid synonym: "squalene triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 [Term] id: CHEBI:26893 name: tetracyclic triterpenoid synonym: "tetracyclic triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 [Term] id: CHEBI:16219 name: cucurbitacin alt_id: CHEBI:23409 alt_id: CHEBI:14033 alt_id: CHEBI:3939 def: "Any one of a class of tetracyclic triterpenoids, formally derived from the triterpene hydrocarbon cucurbitane, developed by some plants (especially those of the family Cucurbitaceaeas) as a defence mechanism against herbivores." [] synonym: "cucurbitacins" RELATED [ChEBI:] relationship: has_role CHEBI:62215 is_a: CHEBI:26893 [Term] id: CHEBI:17320 name: 23,24-dihydrocucurbitacin alt_id: CHEBI:1302 alt_id: CHEBI:11662 alt_id: CHEBI:19805 def: "Any cucurbitacin whose C(23)-C(24) double bond has been reduced." [] is_a: CHEBI:16219 [Term] id: CHEBI:62218 name: 23,24-dihydrocucurbitacin D def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5." [] synonym: "2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanost-5-ene-3,11,22-trione" RELATED [ChEBI:] synonym: "2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione" RELATED [ChEBI:] synonym: "(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H46O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMUUFDDBRYVNJ-VOKXYEOFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2513994 "Reaxys Registry Number" xref: ChEMBL:654630 "ChEMBL COMPOUND" is_a: CHEBI:17320 [Term] id: CHEBI:62228 name: 23,24-dihydrocucurbitacin E def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated." [] synonym: "25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione" RELATED [ChEBI:] synonym: "2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate" RELATED [ChEBI:] synonym: "(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZBVNQWNPRMHRH-LAMASETHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:525583 "ChEMBL COMPOUND" xref: Reaxys:7191103 "Reaxys Registry Number" is_a: CHEBI:17320 [Term] id: CHEBI:3944 name: cucurbitacin E def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23." [] synonym: "alpha-Elaterin" RELATED [ChemIDplus:] synonym: "Cucurbitacin E" EXACT [KEGG COMPOUND:] synonym: "alpha-Elaterine" RELATED [ChemIDplus:] synonym: "2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione 25-acetate" RELATED [ChEBI:] synonym: "(4R,23E)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(23E)-25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5,23-triene-3,11,22-trione" RELATED [ChemIDplus:] synonym: "C32H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDYMQXYDSVBNLL-MUYMLXPFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15908139 "PubMed citation" xref: ChemIDplus:18444-66-1 "CAS Registry Number" xref: LIPID MAPS:LMST01010107 "LIPID MAPS instance" xref: CiteXplore:19177898 "PubMed citation" xref: Reaxys:2343323 "Reaxys Registry Number" xref: KEGG COMPOUND:18444-66-1 "CAS Registry Number" xref: CiteXplore:20347305 "PubMed citation" xref: CiteXplore:13611647 "PubMed citation" xref: CiteXplore:4384331 "PubMed citation" xref: ChEMBL:543904 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08797 "KEGG COMPOUND" xref: CiteXplore:19816711 "PubMed citation" xref: ChemIDplus:2343323 "Beilstein Registry Number" xref: CiteXplore:20110807 "PubMed citation" is_a: CHEBI:16219 [Term] id: CHEBI:63459 name: shionone def: "A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2." [] synonym: "(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "shionone" EXACT [UniProt:] synonym: "D:A-friedo-18,19-secolup-19-en-3-one" RELATED [ChemIDplus:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXPXUNQUXCHJLL-LZQQOHPBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10376-48-4 "CAS Registry Number" xref: SUBMITTER:21377465 "PubMed citation" xref: CiteXplore:14191440 "PubMed citation" is_a: CHEBI:26893 is_a: CHEBI:36130 [Term] id: CHEBI:37668 name: terpene lactone synonym: "terpene lactones" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:26873 [Term] id: CHEBI:51961 name: C35 terpenoid def: "A terpenoid having a C35 skeleton." [] synonym: "C35 terpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:5834 name: hyperforin def: "A C35 terpenoid that has formula C35H52O4." [] synonym: "(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "hyperforine" RELATED [ChEBI:] synonym: "hiperforina" RELATED [ChEBI:] synonym: "(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione" RELATED [IUPAC:] synonym: "Hyperforin" EXACT [KEGG COMPOUND:] synonym: "C35H52O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWBJJCOKGLUQIZ-HQKKAZOISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:11079-53-1 "CAS Registry Number" xref: ChEMBL:799561 "ChEMBL COMPOUND" xref: ChemIDplus:11079-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C07608 "KEGG COMPOUND" xref: Beilstein:6785663 "Beilstein Registry Number" is_a: CHEBI:36130 is_a: CHEBI:51961 [Term] id: CHEBI:53185 name: apo carotenoid C35 terpenoid def: "A C35 terpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid C35 terpenoids" RELATED [ChEBI:] is_a: CHEBI:51961 [Term] id: CHEBI:53158 name: 4'-apo-beta-carotenol def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." [] synonym: "C35H48O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H48O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,36H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=IRGSMWBLPRDMQW-BRZOAGJPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2571564 "Beilstein Registry Number" is_a: CHEBI:53185 [Term] id: CHEBI:53180 name: C25 terpenoid def: "A terpenoid having a C25 skeleton." [] synonym: "C25 terpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:53184 name: apo carotenoid C25 terpenoid def: "A C25 terpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid C25 terpenoids" RELATED [ChEBI:] is_a: CHEBI:53180 [Term] id: CHEBI:53162 name: 12'-apo-beta-carotenol def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." [] synonym: "12'-apo-beta-caroten-12'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,26H,10,15,18-19H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=NQOXNPMIVIPDNQ-PHPDKTIJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1997467 "Beilstein Registry Number" is_a: CHEBI:53184 [Term] id: CHEBI:53163 name: (3R)-3-hydroxy-12'-apo-beta-carotenol def: "The (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions." [] synonym: "(3R)-12'-apo-beta-caroten-3,12'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVQDCCGQSOTQBN-HEZGKBSMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6525829 "Beilstein Registry Number" is_a: CHEBI:53184 [Term] id: CHEBI:61777 name: terpene glycoside def: "A terpenoid in which one or more hydroxy functions are glycosylated." [] synonym: "terpene glycosides" RELATED [ChEBI:] is_a: CHEBI:26873 is_a: CHEBI:24400 [Term] id: CHEBI:61778 name: triterpene glycoside def: "A terpene glycoside in which the terpene moiety is a triterpenoid." [] synonym: "triterpene glycosides" RELATED [ChEBI:] is_a: CHEBI:61777 [Term] id: CHEBI:64419 name: meroterpenoid def: "Meroterpenoids are complex organooxygen natural products produced from polyketide and terpenoid precursors." [] synonym: "meroterpenoids" RELATED [ChEBI:] is_a: CHEBI:36963 relationship: has_functional_parent CHEBI:26873 relationship: has_functional_parent CHEBI:26188 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64418 name: austinol def: "A meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union." [] synonym: "(3S,3aS,6R,7R,9S,11aR,11bS)-3a,7-dihydroxy-2',2',3,6,8,11a-hexamethyl-12-methylene-3,3a,6,7,11,11a-hexahydro-4H,6'H,10H-spiro[6,11b-methanofuro[3,4-e][3]benzoxocin-9,3'-pyran]-1,4,6'-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30O8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNKFADXVMUNRRM-NYCRJNSTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21658102 "PubMed citation" xref: CiteXplore:21601895 "PubMed citation" xref: CiteXplore:18978088 "PubMed citation" xref: CiteXplore:22329759 "PubMed citation" xref: Reaxys:6832416 "Reaxys Registry Number" is_a: CHEBI:64419 [Term] id: CHEBI:64421 name: dehydroaustinol def: "A meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union." [] synonym: "(1'R,2'S,3S,7'S,8'S,9'R,12'S,13'S)-8'-hydroxy-2,2,2',9',13'-pentamethyl-6',16'-bis(methylene)-6H-spiro[pyran-3,5'-[10,14,17]trioxapentacyclo[7.6.1.1(7,12).0(1,12).0(2,7)]heptadecane]-6,11',15'-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@@]1([C@H]4O)C(=C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBUQLYYAHHCGX-LRSNFHFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21658102 "PubMed citation" xref: CiteXplore:21601895 "PubMed citation" xref: Reaxys:6832795 "Reaxys Registry Number" xref: CiteXplore:18978088 "PubMed citation" xref: CiteXplore:22329759 "PubMed citation" is_a: CHEBI:64419 [Term] id: CHEBI:51960 name: polyterpene def: "A C5n terpene, where n is greater than 8." [] synonym: "polyterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyterpen" RELATED [ChEBI:] synonym: "politerpeno" RELATED [IUPAC:] synonym: "politerpenos" RELATED [IUPAC:] synonym: "polyterpenes" RELATED [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:64804 name: sesquarterpene def: "Any terpene having a 35-carbon skeleton." [] synonym: "C35 terpenes" RELATED [ChEBI:] synonym: "sesquarterpenes" RELATED [ChEBI:] synonym: "C35 terpene" RELATED [ChEBI:] xref: CiteXplore:21627333 "PubMed citation" xref: CiteXplore:20672281 "PubMed citation" is_a: CHEBI:35186 [Term] id: CHEBI:33471 name: hydrocarbylene group def: "A bivalent group formed by removing two hydrogen atoms from a hydrocarbon, the free valencies of which are not engaged in a double bond." [] synonym: "hydrocarbylene group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe hydrocarbylene" RELATED [IUPAC:] synonym: "grupo hidrocarbileno" RELATED [IUPAC:] synonym: "grupos hidrocarbileno" RELATED [IUPAC:] synonym: "hydrocarbylene groups" EXACT IUPAC_NAME [IUPAC:] relationship: is_substituent_group_from CHEBI:24632 is_a: CHEBI:51422 [Term] id: CHEBI:33339 name: arylene group def: "A bivalent group derived from an arene by removal of a hydrogen atom from each of two ring carbon atoms." [] synonym: "grupo arileno" RELATED [IUPAC:] synonym: "grupos arileno" RELATED [IUPAC:] synonym: "arenediyl groups" RELATED [IUPAC:] synonym: "arylene group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe arylene" RELATED [IUPAC:] synonym: "arylene groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33471 [Term] id: CHEBI:30790 name: phenylene group synonym: "-C6H4-" RELATED [IUPAC:] synonym: "phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33339 [Term] id: CHEBI:35448 name: 1,2-phenylene group synonym: "o-phenylene" RELATED [ChEBI:] synonym: "1,2-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:35449 name: 1,3-phenylene group synonym: "m-phenylene" RELATED [ChEBI:] synonym: "1,3-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:51203 name: oxacalixarene def: "A macrocycle composed of 1,3-phenylene groups bridged by oxygen atoms." [] synonym: "oxacalixarenes" RELATED [ChEBI:] is_a: CHEBI:51197 relationship: has_part CHEBI:35449 [Term] id: CHEBI:51204 name: oxacalix[4]arene def: "An oxacalixarene that has formula C24H16O4." [] synonym: "2,8,14,20-tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16O4" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc(c1)oc1cccc(c1)oc1cccc(c1)oc1cccc(c1)o2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHOWMEYTMINRGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1602072 "Beilstein Registry Number" is_a: CHEBI:51203 [Term] id: CHEBI:35450 name: 1,4-phenylene group synonym: "1,4-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-phenylene" RELATED [ChEBI:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:33474 name: hydrocarbylidyne group def: "Trivalent groups, RC#, formed by removing three hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a triple bond." [] synonym: "hydrocarbylidyne groups" EXACT IUPAC_NAME [IUPAC:] synonym: "RC#" RELATED [IUPAC:] synonym: "hydrocarbylidyne group" EXACT [IUPAC:] synonym: "groupe hydrocarbylidyne" RELATED [IUPAC:] synonym: "hydrocarbylidyne groups" RELATED [ChEBI:] is_a: CHEBI:33247 relationship: is_substituent_group_from CHEBI:24632 [Term] id: CHEBI:53182 name: norterpene def: "Any hydrocarbon formed by loss of a methyl group from a terpene." [] synonym: "nor-terpenes" RELATED [ChEBI:] synonym: "nor-terpene" RELATED [ChEBI:] synonym: "norterpenes" RELATED [ChEBI:] is_a: CHEBI:24632 [Term] id: CHEBI:53181 name: pristane def: "An acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group." [] synonym: "Norphytane" RELATED [ChemIDplus:] synonym: "2,6,10,14-tetramethylpentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Norphytan" RELATED [NIST Chemistry WebBook:] synonym: "Pristan" RELATED [NIST Chemistry WebBook:] synonym: "Bute hydrocarbon" RELATED [ChemIDplus:] synonym: "C19H40" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOJVVFBFDXDTEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1921-70-6 "CAS Registry Number" xref: CiteXplore:9574571 "PubMed citation" xref: NIST Chemistry WebBook:1921-70-6 "CAS Registry Number" xref: Beilstein:1720538 "Beilstein Registry Number" is_a: CHEBI:53182 [Term] id: CHEBI:35507 name: natural product fundamental parent synonym: "natural product fundamental parents" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33245 [Term] id: CHEBI:35506 name: alkaloid fundamental parent synonym: "alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 [Term] id: CHEBI:35615 name: tropane def: "A saturated organic heterobicyclic parent that has formula C8H15N." [] synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [IUPAC:] synonym: "N-methyl-8-azabicyclo[3.2.1]octane" RELATED [NIST Chemistry WebBook:] synonym: "1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydro-8-methylnortropidine" RELATED [NIST Chemistry WebBook:] synonym: "tropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CCC[C@@H]1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLRPYZSEQKXZAA-OCAPTIKFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:529-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:529-17-9 "CAS Registry Number" xref: Beilstein:6379695 "Beilstein Registry Number" is_a: CHEBI:35506 is_a: CHEBI:38295 is_a: CHEBI:37332 is_a: CHEBI:38419 [Term] id: CHEBI:31389 name: chelidonine def: "A benzophenanthridine alkaloid that has formula C20H19NO5." [] synonym: "chelidonine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-chelidonine" RELATED [ChemIDplus:] synonym: "Stylophorin" RELATED [ChemIDplus:] synonym: "Chelidonine" EXACT [KEGG COMPOUND:] synonym: "Helidonine" RELATED [ChemIDplus:] synonym: "Khelidonin" RELATED [ChemIDplus:] synonym: "Chelidonin" RELATED [ChemIDplus:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHKISGDRQRSCII-ZOCIIQOWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:622694 "ChEMBL COMPOUND" xref: Beilstein:4275089 "Beilstein Registry Number" xref: Beilstein:97913 "Beilstein Registry Number" xref: KEGG COMPOUND:C12242 "KEGG COMPOUND" xref: KEGG COMPOUND:476-32-4 "CAS Registry Number" xref: ChemIDplus:476-32-4 "CAS Registry Number" is_a: CHEBI:35506 is_a: CHEBI:38517 [Term] id: CHEBI:35920 name: berbaman def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." [] synonym: "berbaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXOFVPWKAMNEHO-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35506 is_a: CHEBI:38515 is_a: CHEBI:22750 is_a: CHEBI:26901 [Term] id: CHEBI:36330 name: senecionan def: "A pyrrolizine alkaloid that has formula C18H29NO2." [] synonym: "(3Z,5R,6S,14aR,14bR)-3-ethylidene-5,6-dimethyl-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine" RELATED [IUPAC:] synonym: "senecionan" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29NO2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1\\CO[C@]2([H])CCN3CC=C(COC[C@@H](C)[C@H](C)C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJOOXTWCVPOHPT-MNHUKLIDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35506 is_a: CHEBI:38521 [Term] id: CHEBI:9107 name: senecionine def: "An ester that has formula C18H25NO5." [] synonym: "Senecionin" RELATED [ChemIDplus:] synonym: "12-hydroxysenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Senecionine" EXACT [KEGG COMPOUND:] synonym: "senecionine" EXACT [UniProt:] synonym: "aureine" RELATED [ChemIDplus:] synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:130-01-8 "CAS Registry Number" xref: Beilstein:8162955 "Beilstein Registry Number" xref: Beilstein:94450 "Beilstein Registry Number" xref: Beilstein:934445 "Beilstein Registry Number" xref: ChEMBL:415941 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06176 "KEGG COMPOUND" xref: KEGG COMPOUND:130-01-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:36330 is_a: CHEBI:35701 [Term] id: CHEBI:52070 name: senecionine N-oxide alt_id: CHEBI:58880 def: "A N-oxide that has formula C18H25NO6." [] synonym: "12-hydroxysenecionan-11,16-dione 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "senecionine N-oxide" EXACT [UniProt:] synonym: "C18H25NO6" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLGBHVNNYDZWGZ-GPUZEBNTSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15612 "KEGG COMPOUND" xref: ChEMBL:545760 "ChEMBL COMPOUND" is_a: CHEBI:35580 relationship: has_functional_parent CHEBI:9107 [Term] id: CHEBI:63924 name: riddelliine def: "A macrolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16." [] synonym: "Riddeliine" RELATED [ChemIDplus:] synonym: "Riddeliin" RELATED [ChemIDplus:] synonym: "Riddelline" RELATED [ChemIDplus:] synonym: "(15Z)-12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\\C(=C\\C)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVCNNZDUGWLODJ-RAYFHMIRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1949039 "PubMed citation" xref: NIST Chemistry WebBook:23246-96-0 "CAS Registry Number" xref: CiteXplore:20078085 "PubMed citation" xref: CiteXplore:21822322 "PubMed citation" xref: CiteXplore:20737008 "PubMed citation" xref: CiteXplore:12140173 "PubMed citation" xref: CiteXplore:11170513 "PubMed citation" xref: ChemIDplus:23246-96-0 "CAS Registry Number" xref: CiteXplore:18842697 "PubMed citation" xref: CiteXplore:21976715 "PubMed citation" xref: CiteXplore:19412857 "PubMed citation" xref: CiteXplore:3507253 "PubMed citation" xref: CiteXplore:14580895 "PubMed citation" xref: Wikipedia:Riddelliine "Wikipedia" xref: Reaxys:1042830 "Reaxys Registry Number" xref: CiteXplore:21170807 "PubMed citation" xref: CiteXplore:2083039 "PubMed citation" is_a: CHEBI:25106 relationship: has_functional_parent CHEBI:36330 relationship: has_role CHEBI:50902 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:50903 is_a: CHEBI:38521 is_a: CHEBI:26979 [Term] id: CHEBI:38482 name: indole alkaloid fundamental parent synonym: "indole alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:36337 name: strychnidine def: "A quinoline alkaloid fundamental parent that has formula C21H24N2O." [] synonym: "strychnidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGRTUYYPROFOFX-ZMUQRAOQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:44534 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 is_a: CHEBI:38514 is_a: CHEBI:26509 [Term] id: CHEBI:28973 name: strychnine alt_id: CHEBI:9293 alt_id: CHEBI:26795 def: "An indole alkaloid that is strychnidine bearing a keto substituent at the 10-position." [] synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Strychnin" RELATED [ChemIDplus:] synonym: "Strychnine" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMGVPVSNSZLJIA-FVWCLLPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-24-9 "CAS Registry Number" xref: CiteXplore:10821054 "PubMed citation" xref: CiteXplore:15275654 "PubMed citation" xref: CiteXplore:19194159 "PubMed citation" xref: CiteXplore:16075189 "PubMed citation" xref: CiteXplore:12718443 "PubMed citation" xref: CiteXplore:21618309 "PubMed citation" xref: CiteXplore:20534469 "PubMed citation" xref: CiteXplore:10471592 "PubMed citation" xref: CiteXplore:15601738 "PubMed citation" xref: CiteXplore:20810461 "PubMed citation" xref: ChEMBL:477156 "ChEMBL COMPOUND" xref: Reaxys:52979 "Reaxys Registry Number" xref: CiteXplore:11157095 "PubMed citation" xref: CiteXplore:19445923 "PubMed citation" xref: CiteXplore:19617896 "PubMed citation" xref: CiteXplore:15610168 "PubMed citation" xref: CiteXplore:19394327 "PubMed citation" xref: CiteXplore:17595105 "PubMed citation" xref: CiteXplore:12757728 "PubMed citation" xref: CiteXplore:14575889 "PubMed citation" xref: CiteXplore:16950410 "PubMed citation" xref: Beilstein:52979 "Beilstein Registry Number" xref: CiteXplore:11324564 "PubMed citation" xref: CiteXplore:15302677 "PubMed citation" xref: CiteXplore:16887371 "PubMed citation" xref: CiteXplore:11327524 "PubMed citation" xref: CiteXplore:17900376 "PubMed citation" xref: CiteXplore:21468359 "PubMed citation" xref: CiteXplore:21506420 "PubMed citation" xref: NIST Chemistry WebBook:57-24-9 "CAS Registry Number" xref: Gmelin:117894 "Gmelin Registry Number" xref: CiteXplore:11900860 "PubMed citation" xref: CiteXplore:11024105 "PubMed citation" xref: CiteXplore:15046720 "PubMed citation" xref: CiteXplore:14552874 "PubMed citation" xref: CiteXplore:12611967 "PubMed citation" xref: CiteXplore:21532268 "PubMed citation" xref: CiteXplore:21666516 "PubMed citation" xref: CiteXplore:21616062 "PubMed citation" xref: CiteXplore:17449162 "PubMed citation" xref: CiteXplore:18199816 "PubMed citation" xref: CiteXplore:19200346 "PubMed citation" xref: CiteXplore:17145135 "PubMed citation" xref: CiteXplore:16171972 "PubMed citation" xref: CiteXplore:12742643 "PubMed citation" xref: CiteXplore:20837125 "PubMed citation" xref: CiteXplore:9918589 "PubMed citation" xref: CiteXplore:14530208 "PubMed citation" xref: CiteXplore:11516560 "PubMed citation" xref: CiteXplore:19628662 "PubMed citation" xref: CiteXplore:17827655 "PubMed citation" xref: CiteXplore:17365101 "PubMed citation" xref: CiteXplore:11453337 "PubMed citation" xref: CiteXplore:19071748 "PubMed citation" xref: CiteXplore:21109870 "PubMed citation" xref: CiteXplore:21726589 "PubMed citation" xref: CiteXplore:21042643 "PubMed citation" xref: KEGG COMPOUND:57-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C06522 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36337 relationship: has_role CHEBI:33289 is_a: CHEBI:38958 relationship: has_role CHEBI:62754 relationship: has_role CHEBI:48873 [Term] id: CHEBI:35654 name: corynoxan def: "An indole alkaloid fundamental parent that has formula C19H28N2." [] synonym: "corynoxan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXFSUTOLIGTJLJ-QXGSTGNESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35653 name: corynan def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "corynan" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,12bS)-2,3-diethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine" RELATED [ChEBI:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRMJWKVAHZDIHE-DEYYWGMASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:89894 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:27776 name: geissospermine alt_id: CHEBI:24203 alt_id: CHEBI:5284 def: "A indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage." [] synonym: "methyl (2R)-[(3aR,9S,11aS,11bS,12S,13aS,14S)-14-ethyl-2,3,11a,12,13,13a-hexahydro-11H,11bH-1,12-ethano[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl][(2R,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Geissospermine" EXACT [KEGG COMPOUND:] synonym: "C40H48N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\\C1=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISDWYSGTYITCHG-OCNKQYNFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19463267 "PubMed citation" xref: CiteXplore:13231363 "PubMed citation" xref: CiteXplore:13863306 "PubMed citation" xref: CiteXplore:14435279 "PubMed citation" xref: ChemIDplus:427-01-0 "CAS Registry Number" xref: CiteXplore:13685184 "PubMed citation" xref: CiteXplore:20844909 "PubMed citation" xref: CiteXplore:13685183 "PubMed citation" xref: Reaxys:76217 "Reaxys Registry Number" xref: KEGG COMPOUND:C09200 "KEGG COMPOUND" xref: KEGG COMPOUND:427-01-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35653 relationship: has_role CHEBI:38462 is_a: CHEBI:38958 [Term] id: CHEBI:5853 name: ibogamine def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "Ibogamine" EXACT [KEGG COMPOUND:] synonym: "ibogamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRLCVRYKAFDXKU-YGOSVGOTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09215 "KEGG COMPOUND" xref: ChemIDplus:481-87-8 "CAS Registry Number" xref: Beilstein:26631 "Beilstein Registry Number" xref: KEGG COMPOUND:481-87-8 "CAS Registry Number" xref: Beilstein:5753131 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35644 name: eburnamenine def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "eburnamenine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTOXAGUZWAECL-RBUKOAKNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:34697 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:9985 name: vincamine def: "An alkaloid ester that has formula C21H26N2O3." [] synonym: "Methyl vincaminate" RELATED [ChemIDplus:] synonym: "Pervincamine" RELATED [ChemIDplus:] synonym: "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vincamidol" RELATED [ChemIDplus:] synonym: "(+)-Vincamine" RELATED [ChemIDplus:] synonym: "Vincamine" EXACT [KEGG COMPOUND:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXPRRQLKFXBCSJ-GIVPXCGWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09251 "KEGG COMPOUND" xref: ChEMBL:744928 "ChEMBL COMPOUND" xref: ChemIDplus:1617-90-9 "CAS Registry Number" xref: KEGG COMPOUND:1617-90-9 "CAS Registry Number" xref: Beilstein:52767 "Beilstein Registry Number" relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 is_a: CHEBI:27288 relationship: has_functional_parent CHEBI:35644 is_a: CHEBI:38481 [Term] id: CHEBI:35638 name: 18-oxayohimban def: "An indole alkaloid fundamental parent that has formula C18H22N2O." [] synonym: "(4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine" RELATED [IUPAC:] synonym: "oxayohimban" RELATED [IUPAC:] synonym: "18-oxayohimban" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAGIJETXYAHUIP-AHIWAGSCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:9119 name: serpentine def: "An indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16." [] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate" RELATED [IUPAC:] synonym: "Serpentine (alkaloid)" RELATED [KEGG COMPOUND:] synonym: "Serpentine" EXACT [KEGG COMPOUND:] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium" RELATED [ChemIDplus:] synonym: "(4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide" RELATED [IUPAC:] synonym: "C21H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYTGDNHDOZPMIW-VBNZEHGJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18786-24-8 "CAS Registry Number" xref: Beilstein:5421116 "Beilstein Registry Number" xref: KEGG COMPOUND:C09241 "KEGG COMPOUND" xref: ChemIDplus:18786-24-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35638 is_a: CHEBI:38958 is_a: CHEBI:38063 is_a: CHEBI:33308 is_a: CHEBI:35285 [Term] id: CHEBI:32185 name: tazettine def: "An indole alkaloid fundamental parent that has formula C18H21NO5." [] synonym: "sekisanolin" RELATED [ChemIDplus:] synonym: "sekisanoline" RELATED [ChemIDplus:] synonym: "Sekisanin" RELATED [ChemIDplus:] synonym: "Tazettine" EXACT [KEGG COMPOUND:] synonym: "ungernine" RELATED [ChemIDplus:] synonym: "tazettine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLWAQARRNQVEHD-PBZHRCKQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:507-79-9 "CAS Registry Number" xref: Beilstein:96615 "Beilstein Registry Number" xref: KEGG COMPOUND:C12179 "KEGG COMPOUND" xref: ChemIDplus:507-79-9 "CAS Registry Number" xref: ChEMBL:605280 "ChEMBL COMPOUND" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:36312 name: sarpagan def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "sarpagan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(C)[C@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYHCUPNFCQEQJQ-NDFCTVCRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:759382 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:36081 name: kopsan def: "An indole alkaloid fundamental parent that has formula C20H24N2." [] synonym: "kopsan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14?,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLHICAHYXYIJFE-GELYPIRFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:758913 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35948 name: curan def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "curan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNZUAMRYQXIWSR-RUAUHYFQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:891201 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35918 name: aspidofractinine def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "aspidofractinine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIBZWCCWSCCFBB-MKCYZYCBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1589859 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35917 name: alstophyllan def: "An indole alkaloid fundamental parent that has formula C21H26N2O." [] synonym: "alstophyllan" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTHOTMJAIHSME-RKOGWWSCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5410712 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35916 name: akuammilan def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "akuammilan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12?,14-,17+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LASSIAMIDDUFEO-DYAADYKJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:755909 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:37673 name: ajmalan alt_id: CHEBI:22274 alt_id: CHEBI:35913 def: "An indole alkaloid fundamental parent that has formula C20H26N2." [] synonym: "ajmalan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14?,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJONLKUQHMDAFG-PAPVJSBLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:893162 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:63167 name: raucaffrinoline def: "An indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain." [] synonym: "(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate" RELATED [IUBMB:] synonym: "(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "raucaffrinoline" EXACT [UniProt:] synonym: "C21H24N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIMPCXFLDSKALH-FXRWJBKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5020328 "PubMed citation" xref: CiteXplore:17142919 "PubMed citation" xref: Reaxys:7002801 "Reaxys Registry Number" xref: CiteXplore:12031452 "PubMed citation" xref: CiteXplore:19775092 "PubMed citation" xref: Reaxys:9294799 "Reaxys Registry Number" xref: CiteXplore:12141861 "PubMed citation" is_a: CHEBI:38958 relationship: has_parent_hydride CHEBI:37673 [Term] id: CHEBI:63168 name: perakine def: "An indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain." [] synonym: "perakine" EXACT [UniProt:] synonym: "(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-17-(acetyloxy)-21-methyl-18-norajmalan-19-al" RELATED [IUBMB:] synonym: "(6S,8S,9R,10R,11aS,12aR)-9-formyl-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "raucaffrine" RELATED [IUBMB:] synonym: "C21H22N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDXJMOGWONJRHL-FXRWJBKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18409028 "PubMed citation" xref: CiteXplore:5020328 "PubMed citation" xref: CiteXplore:17142919 "PubMed citation" xref: Reaxys:11003614 "Reaxys Registry Number" xref: Reaxys:6491402 "Reaxys Registry Number" xref: ChemIDplus:4382-56-3 "CAS Registry Number" xref: CiteXplore:12141861 "PubMed citation" xref: CiteXplore:19775092 "PubMed citation" is_a: CHEBI:38958 relationship: has_parent_hydride CHEBI:37673 [Term] id: CHEBI:28462 name: ajmaline alt_id: CHEBI:22275 alt_id: CHEBI:2525 alt_id: CHEBI:40717 def: "An ajmalan derivative having hydroxy substituents at the 17- and 21-positions." [] synonym: "(+)-Ajmaline" RELATED [ChemIDplus:] synonym: "ajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ajmaline" EXACT [KEGG COMPOUND:] synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C06542 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58567 is_a: CHEBI:38958 relationship: has_parent_hydride CHEBI:37673 [Term] id: CHEBI:35632 name: vincane def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "vincane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYXFLLCQSGSEMS-MOPGFXCFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:890345 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35631 name: yohimban def: "A yohimban alkaloid that has formula C19H24N2." [] synonym: "deoxyohimbol" RELATED [ChemIDplus:] synonym: "yohimban" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPDIHMJFPDGMY-DEYYWGMASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:523-06-8 "CAS Registry Number" xref: ChEMBL:252149 "ChEMBL COMPOUND" xref: Beilstein:90731 "Beilstein Registry Number" xref: ChemIDplus:4909341 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 is_a: CHEBI:27358 [Term] id: CHEBI:35637 name: 17-yohimbol def: "A yohimban alkaloid that has formula C19H24N2O." [] synonym: "yohimban-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-YALINYFNSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:27358 [Term] id: CHEBI:35636 name: 17alpha-yohimbol def: "A 17-yohimbol that has formula C19H24N2O." [] synonym: "yohimban-17alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-NUXNZHGMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:92823 "Beilstein Registry Number" is_a: CHEBI:35637 [Term] id: CHEBI:35633 name: yohimbic acid def: "A yohimban alkaloid that has formula C20H24N2O3." [] synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "yohimbic acid" EXACT [ChemIDplus:] synonym: "Yohimbinsaeure" RELATED [ChEBI:] synonym: "yohimbinic acid" RELATED [ChemIDplus:] synonym: "C20H24N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AADVZSXPNRLYLV-GKMXPDSGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:522-87-2 "CAS Registry Number" xref: ChEMBL:347706 "ChEMBL COMPOUND" xref: Beilstein:96991 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35636 is_a: CHEBI:27358 [Term] id: CHEBI:10093 name: yohimbine def: "An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina." [] synonym: "(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "(+)-yohimbine" RELATED [NIST Chemistry WebBook:] synonym: "Yohimbine" EXACT [KEGG COMPOUND:] synonym: "yohimbic acid methyl ester" RELATED [ChemIDplus:] synonym: "quebrachine" RELATED [ChemIDplus:] synonym: "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Yohimbin" RELATED [ChemIDplus:] synonym: "Johimbin" RELATED [ChEBI:] synonym: "aphrodine" RELATED [ChemIDplus:] synonym: "corynine" RELATED [ChemIDplus:] synonym: "Quebrachin" RELATED [ChemIDplus:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4720812 "Beilstein Registry Number" xref: KEGG COMPOUND:146-48-5 "CAS Registry Number" xref: ChEMBL:115191 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09256 "KEGG COMPOUND" xref: NIST Chemistry WebBook:146-48-5 "CAS Registry Number" xref: Beilstein:97276 "Beilstein Registry Number" xref: KEGG DRUG:D08685 "KEGG DRUG" xref: ChemIDplus:146-48-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:35633 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48279 is_a: CHEBI:48565 [Term] id: CHEBI:35635 name: 17beta-yohimbol def: "A 17-yohimbol that has formula C19H24N2O." [] synonym: "yohimban-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "epiyohimbol" RELATED [ChemIDplus:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-FLTUCWPJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:92822 "Beilstein Registry Number" xref: ChemIDplus:439-70-3 "CAS Registry Number" is_a: CHEBI:35637 [Term] id: CHEBI:27478 name: deserpidine alt_id: CHEBI:23645 alt_id: CHEBI:4444 def: "A yohimban alkaloid that has formula C32H38N2O8." [] synonym: "recanescine" RELATED [ChemIDplus:] synonym: "Harmonyl" RELATED [ChemIDplus:] synonym: "11-demethoxyreserpine" RELATED [ChemIDplus:] synonym: "11-desmethoxyreserpine" RELATED [ChemIDplus:] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "canescine" RELATED [ChemIDplus:] synonym: "Raunormine" RELATED [ChemIDplus:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deserpidine" EXACT [KEGG COMPOUND:] synonym: "C32H38N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:101820 "Beilstein Registry Number" xref: ChEMBL:774466 "ChEMBL COMPOUND" xref: Wikipedia:Deserpidine "Wikipedia" xref: NIST Chemistry WebBook:131-01-1 "CAS Registry Number" xref: ChemIDplus:131-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C06541 "KEGG COMPOUND" xref: KEGG COMPOUND:131-01-1 "CAS Registry Number" is_a: CHEBI:38481 relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:27358 [Term] id: CHEBI:28572 name: rescinnamine alt_id: CHEBI:8807 alt_id: CHEBI:26530 def: "An indole alkaloid that has formula C35H42N2O9." [] synonym: "Tsuruselpi S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethoxy cinnamoyl reserpate de methyl" RELATED [ChemIDplus:] synonym: "3,4,5-Trimethoxycinnamoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "Rescinnamine" EXACT [KEGG COMPOUND:] synonym: "C35H42N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:75328 "Beilstein Registry Number" xref: KEGG DRUG:D00198 "KEGG DRUG" xref: DrugBank:DB01180 "DrugBank" xref: Wikipedia:Rescinnamine "Wikipedia" xref: ChEMBL:603213 "ChEMBL COMPOUND" xref: KEGG COMPOUND:24815-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C06540 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:38958 [Term] id: CHEBI:36379 name: tubulosan def: "An indole alkaloid fundamental parent that has formula C27H33N3." [] synonym: "tubulosan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H33N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/t18-,20-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZBUQBFRLEIBW-LXFCCGDJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:10016 name: vobtusine def: "An alkaloid ester that has formula C43H50N4O6." [] synonym: "vobtusine" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIMPGJMHQMBXKL-OPDPKHDKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09254 "KEGG COMPOUND" xref: ChemIDplus:19772-79-3 "CAS Registry Number" xref: KEGG COMPOUND:19772-79-3 "CAS Registry Number" xref: Beilstein:77486 "Beilstein Registry Number" xref: Beilstein:4641215 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38481 is_a: CHEBI:27288 [Term] id: CHEBI:27375 name: vincaleukoblastine alt_id: CHEBI:9983 alt_id: CHEBI:27287 alt_id: CHEBI:46447 def: "A vinca alkaloid that has formula C46H58N4O9." [] synonym: "vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "VLB" RELATED [ChemIDplus:] synonym: "Vinblastine" RELATED [KEGG COMPOUND:] synonym: "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" RELATED [PDBeChem:] synonym: "C46H58N4O9" RELATED FORMULA [ChEBI:] synonym: "C46H58N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4779207 "Beilstein Registry Number" xref: ChEMBL:128853 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07201 "KEGG COMPOUND" xref: KEGG COMPOUND:865-21-4 "CAS Registry Number" xref: ChemIDplus:865-21-4 "CAS Registry Number" xref: PDBeChem:VLB "PDBeChem" is_a: CHEBI:27288 is_a: CHEBI:38482 [Term] id: CHEBI:28445 name: vincristine alt_id: CHEBI:9987 alt_id: CHEBI:27289 def: "A vinca alkaloid that has formula C46H56N4O10." [] synonym: "22-oxovincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "leurocristine" RELATED [ChemIDplus:] synonym: "Vincristine" EXACT [KEGG COMPOUND:] synonym: "22-Oxovincaleukoblastine" RELATED [KEGG COMPOUND:] synonym: "C46H56N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:242808 "ChEMBL COMPOUND" xref: Beilstein:4779289 "Beilstein Registry Number" xref: KEGG COMPOUND:C07204 "KEGG COMPOUND" xref: KEGG COMPOUND:57-22-7 "CAS Registry Number" xref: ChemIDplus:57-22-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:27375 relationship: has_role CHEBI:60832 relationship: has_role CHEBI:61951 is_a: CHEBI:27288 [Term] id: CHEBI:36373 name: vindesine def: "A vinca alkaloid that has formula C43H55N5O7." [] synonym: "desacetylvinblastine amide" RELATED [ChemIDplus:] synonym: "methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "C43H55N5O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJUWIANJFBDHT-KOTLKJBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7162300 "Beilstein Registry Number" xref: ChemIDplus:53643-48-4 "CAS Registry Number" xref: ChEMBL:465111 "ChEMBL COMPOUND" is_a: CHEBI:27288 relationship: has_functional_parent CHEBI:27375 [Term] id: CHEBI:36372 name: vobasan def: "An indole alkaloid fundamental parent that has formula C20H26N2." [] synonym: "vobasan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXXKGILOHWFLII-WASXRUECSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:10015 name: vobasine def: "An indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position." [] synonym: "3-oxovobasan-17-oic acid, methyl ester" RELATED [ChemIDplus:] synonym: "methyl 3-oxovobasan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vobasine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c([nH]c4ccccc34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPMTMPLTVSOBU-WGRGEXIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17265301 "PubMed citation" xref: CiteXplore:19525111 "PubMed citation" xref: CiteXplore:4021514 "PubMed citation" xref: Patent:US2007232588 "Patent" xref: KEGG COMPOUND:2134-83-0 "CAS Registry Number" xref: ChemIDplus:2134-83-0 "CAS Registry Number" xref: CiteXplore:5654925 "PubMed citation" xref: KEGG COMPOUND:C09253 "KEGG COMPOUND" xref: Beilstein:95955 "Beilstein Registry Number" xref: CiteXplore:17404903 "PubMed citation" xref: CiteXplore:21353756 "PubMed citation" relationship: has_parent_hydride CHEBI:36372 is_a: CHEBI:38958 relationship: has_role CHEBI:22587 [Term] id: CHEBI:36185 name: ergotaman def: "An indole alkaloid fundamental parent that has formula C25H33N5O." [] synonym: "ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H33N5O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDPQLCFGLBGHDF-IZKMSSHQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:4823 name: ergosine def: "An ergot alkaloid that has formula C30H37N5O5." [] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "Ergosine" EXACT [KEGG COMPOUND:] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "C30H37N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NESVMZOPWPCFAU-ZPRCMDFASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:561-94-4 "CAS Registry Number" xref: ChemIDplus:561-94-4 "CAS Registry Number" xref: Beilstein:102152 "Beilstein Registry Number" xref: KEGG COMPOUND:C09167 "KEGG COMPOUND" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:3181 name: bromocriptine def: "An indole alkaloid that has formula C32H40BrN5O5." [] synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "bromocriptine" RELATED INN [ChemIDplus:] synonym: "Bromocriptine" EXACT [KEGG COMPOUND:] synonym: "bromocryptine" RELATED [IUPHAR:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "2-bromo-alpha-ergocryptine" RELATED [Patent:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "bromocriptinum" RELATED INN [ChemIDplus:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-alpha-ergokryptin" RELATED [ChemIDplus:] synonym: "2-bromo-alpha-ergokryptine" RELATED [ChemIDplus:] synonym: "bromoergocriptine" RELATED [ChemIDplus:] synonym: "C32H40BrN5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3752814 "Patent" xref: ChemIDplus:25614-03-3 "CAS Registry Number" xref: ChEMBL:107065 "ChEMBL COMPOUND" xref: KEGG DRUG:D03165 "KEGG DRUG" xref: DrugBank:DB01200 "DrugBank" xref: KEGG COMPOUND:C06856 "KEGG COMPOUND" xref: KEGG COMPOUND:25614-03-3 "CAS Registry Number" xref: Patent:DE1926045 "Patent" xref: Beilstein:741357 "Beilstein Registry Number" xref: Wikipedia:Bromocriptine "Wikipedia" relationship: has_parent_hydride CHEBI:36185 is_a: CHEBI:38958 [Term] id: CHEBI:4820 name: ergocornine def: "Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid." [] synonym: "Ergocornine" EXACT [KEGG COMPOUND:] synonym: "12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H39N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJYGDMFEEDNVBF-OGGGUQDZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:564-36-3 "CAS Registry Number" xref: Beilstein:78784 "Beilstein Registry Number" xref: ChEMBL:909724 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09162 "KEGG COMPOUND" xref: KEGG COMPOUND:564-36-3 "CAS Registry Number" xref: Patent:US2447214 "Patent" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:59909 name: dihydroergocornine def: "Ergocornine in which a single bond replaces the double bond between positions 9 and 10." [] synonym: "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydroergocornine" RELATED [ChemIDplus:] synonym: "C31H41N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEALOBQTUQIVGU-QNIJNHAOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102148 "Beilstein Registry Number" xref: ChemIDplus:25447-65-8 "CAS Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 relationship: has_functional_parent CHEBI:4820 [Term] id: CHEBI:4821 name: ergocristine alt_id: CHEBI:587000 def: "Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid." [] synonym: "Ergocristine" EXACT [KEGG COMPOUND:] synonym: "ergocrystine" RELATED [NIST Chemistry WebBook:] synonym: "5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "ergocristine" EXACT [ChEMBL:] synonym: "C35H39N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFIYUQVAZFDEE-MKTPKCENSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09164 "KEGG COMPOUND" xref: NIST Chemistry WebBook:511-08-0 "CAS Registry Number" xref: ChemIDplus:511-08-0 "CAS Registry Number" xref: KEGG COMPOUND:511-08-0 "CAS Registry Number" xref: Patent:US2447214 "Patent" xref: Beilstein:79046 "Beilstein Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:59912 name: dihydroergocristine def: "Ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease." [] synonym: "9,10-dihydroergocristine" RELATED [ChEBI:] synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "DHEC" RELATED [ChEBI:] synonym: "C35H41N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEQITUUQPICUMR-HJPBWRTMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:17479-19-5 "CAS Registry Number" xref: ChemIDplus:17479-19-5 "CAS Registry Number" xref: ChEMBL:688819 "ChEMBL COMPOUND" xref: KEGG DRUG:D07834 "KEGG DRUG" xref: Beilstein:79043 "Beilstein Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 relationship: has_functional_parent CHEBI:4821 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:35620 [Term] id: CHEBI:59919 name: dihydro-alpha-ergocryptine def: "alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10." [] synonym: "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-dihydroergocryptine" RELATED [ChEBI:] synonym: "9,10-dihydro-alpha-ergocryptine" RELATED [ChEBI:] synonym: "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "C32H43N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBUNVLRHZGSROC-VTIMJTGVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8748631 "PubMed citation" xref: CiteXplore:15553103 "PubMed citation" xref: ChEMBL:1222111 "ChEMBL COMPOUND" xref: CiteXplore:1903079 "PubMed citation" xref: Beilstein:102178 "Beilstein Registry Number" xref: Beilstein:773588 "Beilstein Registry Number" xref: ChemIDplus:25447-66-9 "CAS Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 relationship: has_functional_parent CHEBI:10276 [Term] id: CHEBI:59921 name: beta-ergocryptine def: "alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine." [] synonym: "5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "5'alpha(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "C32H41N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYWXOXLDOMRDHW-CZMPXICPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1066722 "Beilstein Registry Number" xref: ChemIDplus:20315-46-2 "CAS Registry Number" xref: Patent:US2447214 "Patent" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:59925 name: dihydro-beta-ergocryptine def: "beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10." [] synonym: "beta-dihydroergocryptine" RELATED [ChEBI:] synonym: "(10alphaH)-5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydro-beta-ergocryptine" RELATED [ChEBI:] synonym: "C32H43N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBFXHXZNBNFPHV-CROXOCCCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8602493 "Beilstein Registry Number" is_a: CHEBI:23943 relationship: has_functional_parent CHEBI:59921 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:10276 name: alpha-ergocryptine def: "Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine." [] synonym: "alpha-Ergocryptine" EXACT [KEGG COMPOUND:] synonym: "12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "C32H41N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDOTUXAWKBPQJW-NSLWYYNWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07545 "KEGG COMPOUND" xref: Beilstein:78810 "Beilstein Registry Number" xref: ChemIDplus:511-09-1 "CAS Registry Number" xref: ChEMBL:927165 "ChEMBL COMPOUND" xref: KEGG COMPOUND:511-09-1 "CAS Registry Number" xref: Patent:US2447214 "Patent" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:38486 name: aspidospermidine alt_id: CHEBI:35791 alt_id: CHEBI:22664 def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "aspidospermidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAAIPCQYJYPITK-NCXUSEDFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1587608 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:28463 name: aspidospermine alt_id: CHEBI:22665 alt_id: CHEBI:2889 def: "An indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1." [] synonym: "1-Acetyl-17-methoxyaspidospermidine" RELATED [ChemIDplus:] synonym: "(-)-Aspidospermine" RELATED [ChemIDplus:] synonym: "1-(17-methoxyaspidospermidin-1-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspidospermine" EXACT [KEGG COMPOUND:] synonym: "C22H30N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARQOGCYMPUOVHK-ZHHKINOHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17623291 "PubMed citation" xref: Reaxys:48882 "Reaxys Registry Number" xref: ChEMBL:567964 "ChEMBL COMPOUND" xref: CiteXplore:7841224 "PubMed citation" xref: ChemIDplus:466-49-9 "CAS Registry Number" xref: CiteXplore:1206502 "PubMed citation" xref: ChemIDplus:48882 "Beilstein Registry Number" xref: CiteXplore:18098818 "PubMed citation" xref: CiteXplore:5842754 "PubMed citation" xref: KEGG COMPOUND:466-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C09042 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38486 is_a: CHEBI:38958 [Term] id: CHEBI:35946 name: formosanan def: "An indole alkaloid fundamental parent that has formula C18H22N2O." [] synonym: "formosanan" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSEMHSZOXZYLBH-IHETXDGRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:36282 name: lycorenan def: "An indole alkaloid fundamental parent that has formula C15H17NO." [] synonym: "lycorenan" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRHCMLXIWSVGT-RBSFLKMASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:5623 name: harman def: "An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1." [] synonym: "1-Methylnorharman" RELATED [ChemIDplus:] synonym: "3-Methyl-4-carboline" RELATED [NIST Chemistry WebBook:] synonym: "Aribine" RELATED [ChemIDplus:] synonym: "1-methyl-9H-beta-carboline" RELATED [IUPAC:] synonym: "Locuturin" RELATED [ChemIDplus:] synonym: "L-methylpyridobindole" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-beta-carboline" RELATED [NIST Chemistry WebBook:] synonym: "Locuturine" RELATED [ChemIDplus:] synonym: "1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Loturine" RELATED [ChemIDplus:] synonym: "Passiflorin" RELATED [ChemIDplus:] synonym: "Aribin" RELATED [ChemIDplus:] synonym: "C12H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nccc2c3ccccc3[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143898 "Beilstein Registry Number" xref: NIST Chemistry WebBook:486-84-0 "CAS Registry Number" xref: KEGG COMPOUND:486-84-0 "CAS Registry Number" xref: ChEMBL:109837 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09209 "KEGG COMPOUND" is_a: CHEBI:38958 is_a: CHEBI:38482 is_a: CHEBI:61379 [Term] id: CHEBI:28121 name: harmine alt_id: CHEBI:5624 alt_id: CHEBI:24477 def: "A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7." [] synonym: "Telepathine" RELATED [ChemIDplus:] synonym: "Banisterine" RELATED [ChemIDplus:] synonym: "Yajeine" RELATED [ChemIDplus:] synonym: "7-methoxy-1-methyl-9H-beta-carboline" RELATED [IUPAC:] synonym: "Leucoharmine" RELATED [ChemIDplus:] synonym: "6-Methoxyharman" RELATED [ChemIDplus:] synonym: "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Yageine" RELATED [ChemIDplus:] synonym: "Harmine" EXACT [KEGG COMPOUND:] synonym: "C13H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(c1)[nH]c1c(C)nccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:442-51-3 "CAS Registry Number" xref: ChemIDplus:442-51-3 "CAS Registry Number" xref: ChEMBL:100322 "ChEMBL COMPOUND" xref: Reaxys:178813 "Reaxys Registry Number" xref: ChemIDplus:178813 "Beilstein Registry Number" xref: KEGG COMPOUND:C06538 "KEGG COMPOUND" xref: KEGG COMPOUND:442-51-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5623 is_a: CHEBI:61379 [Term] id: CHEBI:27943 name: harmalol alt_id: CHEBI:24476 alt_id: CHEBI:5622 def: "A harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond." [] synonym: "Harmidol" RELATED [ChemIDplus:] synonym: "1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Harmolol" RELATED [ChemIDplus:] synonym: "1-methyl-4,9-dihydro-3H-beta-carbolin-7-ol" RELATED [IUPAC:] synonym: "Harmalol" EXACT [KEGG COMPOUND:] synonym: "C12H12N2O" RELATED FORMULA [ChEBI:] synonym: "CC1=NCCc2c1[nH]c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHVPEFQDYMMNSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:311932 "ChEMBL COMPOUND" xref: ChemIDplus:525-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C06537 "KEGG COMPOUND" xref: KEGG COMPOUND:525-57-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5623 is_a: CHEBI:61379 relationship: has_role CHEBI:38623 [Term] id: CHEBI:28172 name: harmaline alt_id: CHEBI:24475 alt_id: CHEBI:5621 def: "A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond." [] synonym: "3,4-Dihydroharmine" RELATED [ChEBI:] synonym: "O-Methylharmalol" RELATED [ChEBI:] synonym: "Dihydroharmine" RELATED [ChEBI:] synonym: "7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Armalin" RELATED [ChEBI:] synonym: "Harmidine" RELATED [ChEBI:] synonym: "7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline" RELATED [IUPAC:] synonym: "Harmalol methyl ether" RELATED [ChEBI:] synonym: "harmalin" RELATED [ChEBI:] synonym: "Harmaline" EXACT [KEGG COMPOUND:] synonym: "C13H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c3CCN=C(C)c3[nH]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:207310 "Beilstein Registry Number" xref: NIST Chemistry WebBook:304-21-2 "CAS Registry Number" xref: Reaxys:207310 "Reaxys Registry Number" xref: ChEMBL:311934 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06536 "KEGG COMPOUND" xref: KEGG COMPOUND:304-21-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5623 is_a: CHEBI:61379 [Term] id: CHEBI:38513 name: indolizine alkaloid fundamental parent synonym: "indolizine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:35646 name: galanthan def: "An indolizine alkaloid fundamental parent that has formula C15H19N." [] synonym: "galanthan" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDIONMUWHFYLPO-TUKIKUTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8326915 "Beilstein Registry Number" is_a: CHEBI:38513 is_a: CHEBI:38511 [Term] id: CHEBI:3383 name: caranine def: "An indolizidine alkaloid that has formula C16H17NO3." [] synonym: "2-deoxylycorine" RELATED [ChEBI:] synonym: "Caranine" EXACT [KEGG COMPOUND:] synonym: "9,10-methylenedioxygalanth-3(12)-en-1alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKYSLILSDJBMCU-DAXOMENPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:30363 "Beilstein Registry Number" xref: KEGG COMPOUND:C08521 "KEGG COMPOUND" xref: ChEMBL:672049 "ChEMBL COMPOUND" xref: KEGG COMPOUND:477-12-3 "CAS Registry Number" is_a: CHEBI:38511 relationship: has_parent_hydride CHEBI:35646 [Term] id: CHEBI:6601 name: lycorine def: "An indolizidine alkaloid that has formula C16H17NO4." [] synonym: "Licorine" RELATED [ChemIDplus:] synonym: "(-)-lycorine" RELATED [ChEBI:] synonym: "Amarylline" RELATED [ChemIDplus:] synonym: "Lycorine" EXACT [KEGG COMPOUND:] synonym: "9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Galanthidine" RELATED [ChemIDplus:] synonym: "Narcissine" RELATED [ChemIDplus:] synonym: "C16H17NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGVJWXAYKUHDOO-DANNLKNASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93605 "Beilstein Registry Number" xref: ChEMBL:521449 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08532 "KEGG COMPOUND" xref: ChemIDplus:476-28-8 "CAS Registry Number" is_a: CHEBI:38511 relationship: has_role CHEBI:48001 relationship: has_parent_hydride CHEBI:35646 [Term] id: CHEBI:35645 name: erythrinan def: "An indolizine alkaloid fundamental parent that has formula C16H21N." [] synonym: "erythrinan" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,13bS)-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline" RELATED [ChEBI:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PERYEAFHHZTAKL-HOCLYGCPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1429226 "Beilstein Registry Number" is_a: CHEBI:38513 is_a: CHEBI:38511 [Term] id: CHEBI:38514 name: quinoline alkaloid fundamental parent synonym: "quinoline alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:35933 name: cinchonan def: "A quinoline alkaloid fundamental parent that has formula C19H22N2." [] synonym: "cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-YQQAZPJKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88420 "Beilstein Registry Number" is_a: CHEBI:26518 is_a: CHEBI:38514 is_a: CHEBI:51323 is_a: CHEBI:59137 [Term] id: CHEBI:28593 name: quinidine alt_id: CHEBI:8719 alt_id: CHEBI:597286 alt_id: CHEBI:355477 alt_id: CHEBI:26494 alt_id: CHEBI:604323 alt_id: CHEBI:595841 alt_id: CHEBI:529982 alt_id: CHEBI:127150 def: "A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy." [] synonym: "(8R,9S)-quinidine" RELATED [ChemIDplus:] synonym: "Chinidin" RELATED [ChemIDplus:] synonym: "chinidinum" RELATED [ChEBI:] synonym: "Kinidin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "beta-quinine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(9S)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "pitayine" RELATED [ChemIDplus:] synonym: "Conchinin" RELATED [ChemIDplus:] synonym: "conquinine" RELATED [ChemIDplus:] synonym: "quinidina" RELATED [ChEBI:] synonym: "(+)-quinidine" RELATED [ChemIDplus:] synonym: "Quinidine" EXACT [KEGG COMPOUND:] synonym: "CIN-QUIN" RELATED [ChEMBL:] synonym: "quinidine" EXACT [ChEMBL:] synonym: "(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol" RELATED [ChEMBL:] synonym: "(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol" RELATED [ChEMBL:] synonym: "(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEMBL:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H24N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:445303 "PubMed citation" xref: ChEMBL:15270556 "PubMed citation" xref: NIST Chemistry WebBook:56-54-2 "CAS Registry Number" xref: CiteXplore:17249648 "PubMed citation" xref: ChEMBL:18788725 "PubMed citation" xref: ChemIDplus:56-54-2 "CAS Registry Number" xref: Reaxys:91866 "Reaxys Registry Number" xref: Beilstein:91866 "Beilstein Registry Number" xref: DrugBank:DB00908 "DrugBank" xref: ChEMBL:17228875 "PubMed citation" xref: KEGG COMPOUND:C06527 "KEGG COMPOUND" xref: KEGG COMPOUND:56-54-2 "CAS Registry Number" xref: ChEMBL:17132069 "PubMed citation" xref: ChEMBL:12477351 "PubMed citation" xref: KEGG DRUG:D08458 "KEGG DRUG" xref: ChEMBL:18395298 "PubMed citation" xref: ChEMBL:18324762 "PubMed citation" xref: ChEMBL:14971904 "PubMed citation" xref: ChEMBL:15225721 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:12699389 "PubMed citation" xref: ChEMBL:16570918 "PubMed citation" relationship: has_parent_hydride CHEBI:35933 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:38068 is_a: CHEBI:51323 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:38633 [Term] id: CHEBI:28582 name: cupreine alt_id: CHEBI:3959 alt_id: CHEBI:23413 def: "A cinchona alkaloid that has formula C19H22N2O2." [] synonym: "6'-Hydroxycinchonidine" RELATED [ChemIDplus:] synonym: "(9R)-cinchonan-6',9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cupreine" EXACT [KEGG COMPOUND:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJFMSYZSFUWQPZ-MBZVMHRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:524-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C06530 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35933 is_a: CHEBI:51323 [Term] id: CHEBI:27509 name: cinchonine alt_id: CHEBI:622763 alt_id: CHEBI:23241 alt_id: CHEBI:3704 def: "Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." [] synonym: "(8R,9S)-cinchonine" RELATED [ChemIDplus:] synonym: "(+)-cinchonine" RELATED [ChEBI:] synonym: "(9S)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cinchonine" RELATED [ChemIDplus:] synonym: "(S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:] synonym: "cinchonine" EXACT [ChEMBL:] synonym: "Cinchonine" EXACT [KEGG COMPOUND:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-QAMTZSDWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:118-10-5 "CAS Registry Number" xref: ChEMBL:630450 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:118-10-5 "CAS Registry Number" xref: KEGG DRUG:D07153 "KEGG DRUG" xref: Beilstein:89689 "Beilstein Registry Number" xref: KEGG COMPOUND:C06528 "KEGG COMPOUND" xref: KEGG COMPOUND:118-10-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35933 is_a: CHEBI:51323 is_a: CHEBI:115155 relationship: has_role CHEBI:26619 [Term] id: CHEBI:38515 name: isoquinoline alkaloid fundamental parent synonym: "isoquinoline alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:35649 name: morphinan def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." [] synonym: "morphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAXVFBXDYWQFN-XHSDSOJGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1375527 "Beilstein Registry Number" is_a: CHEBI:25418 is_a: CHEBI:38515 [Term] id: CHEBI:17303 name: morphine alt_id: CHEBI:25419 alt_id: CHEBI:44202 alt_id: CHEBI:7001 alt_id: CHEBI:14622 def: "A highly potent opiate analgesic psychoactive drug, morphine acts directly on the central nervous system (CNS) to relieve pain. Morphine has a high potential for addiction; tolerance and both physical and psychological dependence develop rapidly." [] synonym: "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" RELATED [NIST Chemistry WebBook:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "morphium" RELATED [ChemIDplus:] synonym: "Morphin" RELATED [ChemIDplus:] synonym: "morphinum" RELATED [ChemIDplus:] synonym: "morfina" RELATED [ChEBI:] synonym: "(-)-morphine" RELATED [ChemIDplus:] synonym: "Morphia" RELATED [ChemIDplus:] synonym: "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol" RELATED [ChEBI:] synonym: "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol" RELATED [ChemIDplus:] synonym: "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL" RELATED [PDBeChem:] synonym: "Morphine" EXACT [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93704 "Beilstein Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:DB00295 "DrugBank" xref: Wikipedia:Morphine "Wikipedia" xref: PDB:1Q0Y "PDB" xref: ChEMBL:106005 "ChEMBL COMPOUND" xref: CiteXplore:15019787 "PubMed citation" xref: NIST Chemistry WebBook:57-27-2 "CAS Registry Number" xref: ChemIDplus:57-27-2 "CAS Registry Number" xref: PDBeChem:MOI "PDBeChem" xref: KEGG COMPOUND:57-27-2 "CAS Registry Number" xref: KEGG COMPOUND:C01516 "KEGG COMPOUND" relationship: has_role CHEBI:35482 is_a: CHEBI:38164 relationship: has_parent_hydride CHEBI:35649 relationship: has_role CHEBI:55322 relationship: is_conjugate_base_of CHEBI:58097 is_a: CHEBI:25418 [Term] id: CHEBI:16315 name: morphinone alt_id: CHEBI:7004 alt_id: CHEBI:25420 alt_id: CHEBI:14623 def: "A morphinane alkaloid that has formula C17H17NO3." [] synonym: "Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphinone" EXACT [KEGG COMPOUND:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526683 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01735 "KEGG COMPOUND" xref: ChemIDplus:467-02-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17303 relationship: is_conjugate_base_of CHEBI:57728 is_a: CHEBI:25418 [Term] id: CHEBI:27808 name: heroin alt_id: CHEBI:24528 alt_id: CHEBI:5680 def: "A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diacetylmorphine" RELATED [ChemIDplus:] synonym: "O,O'-Diacetylmorphine" RELATED [ChemIDplus:] synonym: "Diacetylmorphine" RELATED [ChemIDplus:] synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" RELATED [ChemIDplus:] synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "Diamorphine" RELATED [KEGG COMPOUND:] synonym: "Heroin" EXACT [KEGG COMPOUND:] synonym: "C21H23NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGLGOZIDCSQPN-PVHGPHFFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15550572 "PubMed citation" xref: CiteXplore:20855171 "PubMed citation" xref: CiteXplore:21734607 "PubMed citation" xref: CiteXplore:10454516 "PubMed citation" xref: CiteXplore:21608377 "PubMed citation" xref: CiteXplore:20735218 "PubMed citation" xref: CiteXplore:16076083 "PubMed citation" xref: CiteXplore:15843500 "PubMed citation" xref: CiteXplore:2352148 "PubMed citation" xref: CiteXplore:9918543 "PubMed citation" xref: Reaxys:99261 "Reaxys Registry Number" xref: CiteXplore:21235340 "PubMed citation" xref: CiteXplore:20810225 "PubMed citation" xref: NIST Chemistry WebBook:561-27-3 "CAS Registry Number" xref: CiteXplore:15772255 "PubMed citation" xref: CiteXplore:11557911 "PubMed citation" xref: CiteXplore:15212982 "PubMed citation" xref: CiteXplore:12965116 "PubMed citation" xref: CiteXplore:11441925 "PubMed citation" xref: CiteXplore:21452028 "PubMed citation" xref: CiteXplore:21362452 "PubMed citation" xref: ChEMBL:572505 "ChEMBL COMPOUND" xref: CiteXplore:16333714 "PubMed citation" xref: CiteXplore:20331562 "PubMed citation" xref: CiteXplore:21309955 "PubMed citation" xref: ChemIDplus:561-27-3 "CAS Registry Number" xref: CiteXplore:15213301 "PubMed citation" xref: CiteXplore:14534521 "PubMed citation" xref: CiteXplore:11448454 "PubMed citation" xref: CiteXplore:21527184 "PubMed citation" xref: CiteXplore:8858977 "PubMed citation" xref: CiteXplore:8893832 "PubMed citation" xref: CiteXplore:21740578 "PubMed citation" xref: CiteXplore:21568984 "PubMed citation" xref: CiteXplore:20649590 "PubMed citation" xref: KEGG COMPOUND:C06534 "KEGG COMPOUND" xref: KEGG COMPOUND:561-27-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17303 is_a: CHEBI:25418 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:50266 [Term] id: CHEBI:16714 name: codeine alt_id: CHEBI:3803 alt_id: CHEBI:14006 alt_id: CHEBI:23348 def: "Codeine is an alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties." [] synonym: "codeine anhydrous" RELATED [DrugBank:] synonym: "morphine monomethyl ether" RELATED [ChemIDplus:] synonym: "O(3)-methylmorphine" RELATED [ChemIDplus:] synonym: "morphine-3-methyl ether" RELATED [ChemIDplus:] synonym: "morphine 3-methyl ether" RELATED [ChemIDplus:] synonym: "l-codeine" RELATED [ChemIDplus:] synonym: "Codicept" RELATED BRAND_NAME [DrugBank:] synonym: "Coducept" RELATED BRAND_NAME [DrugBank:] synonym: "codeine" RELATED INN [ChEBI:] synonym: "methylmorphine" RELATED [ChemIDplus:] synonym: "codeine" RELATED INN [ChEBI:] synonym: "Codein" RELATED [ChEBI:] synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "codeina" RELATED INN [ChEBI:] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" RELATED [KEGG COMPOUND:] synonym: "Codeine" EXACT [KEGG COMPOUND:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:94996 "Beilstein Registry Number" xref: Beilstein:5768734 "Beilstein Registry Number" xref: Gmelin:232454 "Gmelin Registry Number" xref: ChEMBL:106167 "ChEMBL COMPOUND" xref: CiteXplore:2215478 "PubMed citation" xref: Wikipedia:Codeine "Wikipedia" xref: DrugBank:DB00318 "DrugBank" xref: NIST Chemistry WebBook:76-57-3 "CAS Registry Number" xref: Beilstein:5303198 "Beilstein Registry Number" xref: KEGG COMPOUND:C06174 "KEGG COMPOUND" xref: KEGG COMPOUND:76-57-3 "CAS Registry Number" xref: ChemIDplus:76-57-3 "CAS Registry Number" relationship: has_role CHEBI:35482 relationship: has_functional_parent CHEBI:17303 relationship: is_conjugate_base_of CHEBI:57871 is_a: CHEBI:38164 is_a: CHEBI:25418 [Term] id: CHEBI:18399 name: codeinone alt_id: CHEBI:23349 alt_id: CHEBI:2248 alt_id: CHEBI:14007 def: "An isoquinoline alkaloid that has formula C18H19NO3." [] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [KEGG COMPOUND:] synonym: "Codeinone" EXACT [KEGG COMPOUND:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526639 "ChEMBL COMPOUND" xref: KEGG COMPOUND:467-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C06171 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17303 is_a: CHEBI:24921 relationship: is_conjugate_base_of CHEBI:58473 [Term] id: CHEBI:59860 name: myrophine def: "The 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride." [] synonym: "benzylmorphine myristic acid ester" RELATED [ChEBI:] synonym: "3-benzyloxy-6-myristoyloxymorphine" RELATED [ChEBI:] synonym: "myrophine" RELATED INN [ChemIDplus:] synonym: "benzylmorphinyl myristate" RELATED [ChEBI:] synonym: "myristylbenzylmorphine" RELATED [ChEBI:] synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mirofina" RELATED INN [ChemIDplus:] synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl myristate" RELATED [ChEBI:] synonym: "myrophinum" RELATED INN [ChemIDplus:] synonym: "myrocodine" RELATED [ChEBI:] synonym: "3-benzylmorphine 6-myristate" RELATED [ChEBI:] synonym: "myristyl benzylmorphine" RELATED [ChEBI:] synonym: "myrophinium" RELATED [ChEBI:] synonym: "C38H51NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GODGZZGKTZQSAL-VXFFQEMOSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2802828 "Patent" xref: ChemIDplus:467-18-5 "CAS Registry Number" is_a: CHEBI:59859 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17303 relationship: has_role CHEBI:50266 [Term] id: CHEBI:17225 name: salutaridine alt_id: CHEBI:26598 alt_id: CHEBI:9015 alt_id: CHEBI:15062 def: "A morphinane alkaloid that has formula C19H21NO4." [] synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinoacutine" RELATED [ChemIDplus:] synonym: "Salutaridine" EXACT [KEGG COMPOUND:] synonym: "5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one" RELATED [KEGG COMPOUND:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Salutaridine "Wikipedia" xref: Beilstein:1630083 "Beilstein Registry Number" xref: Beilstein:4788633 "Beilstein Registry Number" xref: ChEMBL:526586 "ChEMBL COMPOUND" xref: ChemIDplus:1936-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C05179 "KEGG COMPOUND" xref: KEGG COMPOUND:1936-18-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35649 relationship: is_conjugate_base_of CHEBI:58061 is_a: CHEBI:25418 [Term] id: CHEBI:26600 name: salutaridinol def: "A morphinane alkaloid that has formula C19H23NO4." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-QWYDSHIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1552911 "Beilstein Registry Number" is_a: CHEBI:25418 relationship: has_parent_hydride CHEBI:35649 [Term] id: CHEBI:18373 name: (7S)-salutaridinol alt_id: CHEBI:1994 alt_id: CHEBI:26599 alt_id: CHEBI:15063 def: "A salutaridinol that has formula C19H23NO4." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "salutaridinol-II" RELATED [ChEBI:] synonym: "Salutaridinol" RELATED [KEGG COMPOUND:] synonym: "5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol" RELATED [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526587 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05220 "KEGG COMPOUND" xref: Beilstein:1552912 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:58463 is_a: CHEBI:26600 [Term] id: CHEBI:16184 name: 7-O-acetylsalutaridinol alt_id: CHEBI:20777 alt_id: CHEBI:2279 alt_id: CHEBI:12253 def: "A morphinane alkaloid that has formula C21H25NO5." [] synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-acetylsalutaridinol" EXACT [ChEBI:] synonym: "7-O-Acetylsalutaridinol" EXACT [KEGG COMPOUND:] synonym: "Salutaridinol acetate" RELATED [KEGG COMPOUND:] synonym: "C21H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6826994 "Beilstein Registry Number" xref: KEGG COMPOUND:C05322 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18373 relationship: is_conjugate_base_of CHEBI:57672 is_a: CHEBI:25418 [Term] id: CHEBI:38103 name: (7R)-salutaridinol def: "A salutaridinol that has formula C19H23NO4." [] synonym: "7-epi-salutaridinol" RELATED [ChEBI:] synonym: "salutaridinol-I" RELATED [ChEBI:] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-LPMFXHHGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1552913 "Beilstein Registry Number" is_a: CHEBI:26600 [Term] id: CHEBI:7510 name: neopinone def: "The beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum." [] synonym: "3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Neopinone" EXACT [KEGG COMPOUND:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVKMVSYTWPNGA-UUWFMWQGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20228795 "PubMed citation" xref: KEGG COMPOUND:C06172 "KEGG COMPOUND" xref: Beilstein:44050 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:25418 is_a: CHEBI:38164 relationship: is_conjugate_base_of CHEBI:59950 [Term] id: CHEBI:7459 name: naloxone def: "A morphinane alkaloid that has formula C19H21NO4." [] synonym: "naloxonum" RELATED INN [DrugBank:] synonym: "3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "naloxona" RELATED INN [DrugBank:] synonym: "Naloxone" EXACT [KEGG COMPOUND:] synonym: "1-N-Allyl-14-hydroxynordihydromorphinone" RELATED [ChemIDplus:] synonym: "17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one" RELATED [ChEBI:] synonym: "naloxone" RELATED INN [ChemIDplus:] synonym: "C19H21NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07252 "KEGG COMPOUND" xref: Patent:US3254088 "Patent" xref: Beilstein:1089071 "Beilstein Registry Number" xref: Patent:GB939287 "Patent" xref: Wikipedia:Naloxone "Wikipedia" xref: KEGG COMPOUND:465-65-6 "CAS Registry Number" xref: ChEMBL:106902 "ChEMBL COMPOUND" xref: ChemIDplus:465-65-6 "CAS Registry Number" xref: DrugBank:DB01183 "DrugBank" relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:38164 is_a: CHEBI:25418 relationship: has_role CHEBI:50137 [Term] id: CHEBI:5790 name: hydromorphone def: "A morphinane alkaloid that has formula C17H19NO3." [] synonym: "hydromorphone" RELATED INN [WHO MedNet:] synonym: "7,8-Dihydromorphinone" RELATED [ChemIDplus:] synonym: "Dihydromorfinon" RELATED [ChemIDplus:] synonym: "Idromorfone" RELATED [ChemIDplus:] synonym: "hydromorphone" RELATED INN [ChemIDplus:] synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-7,8-dihydro-6-oxomorphine" RELATED [ChemIDplus:] synonym: "Hydromorphone" EXACT [KEGG COMPOUND:] synonym: "hydromorphonum" RELATED INN [WHO MedNet:] synonym: "(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "hidromorfona" RELATED INN [WHO MedNet:] synonym: "Dimorphone" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone" RELATED [ChemIDplus:] synonym: "Dihydromorphinone" RELATED [ChemIDplus:] synonym: "Hydromorfona" RELATED [ChemIDplus:] synonym: "4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:466-99-9 "CAS Registry Number" xref: Wikipedia:Dihydromorphinone "Wikipedia" xref: KEGG COMPOUND:C07042 "KEGG COMPOUND" xref: Patent:US2654756 "Patent" xref: DrugBank:DB00327 "DrugBank" xref: ChEMBL:519580 "ChEMBL COMPOUND" xref: Beilstein:42553 "Beilstein Registry Number" xref: Patent:US2628962 "Patent" xref: Patent:US2649454 "Patent" is_a: CHEBI:25418 is_a: CHEBI:38164 relationship: has_parent_hydride CHEBI:35649 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 [Term] id: CHEBI:7465 name: naltrexone def: "A morphinane alkaloid that has formula C20H23NO4." [] synonym: "3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Cyclopropylmethylnoroxymorphone" RELATED [ChemIDplus:] synonym: "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:] synonym: "Naltrexone" EXACT [KEGG COMPOUND:] synonym: "N-Cyclopropylmethyl-14-hydroxydihydromorphinone" RELATED [ChemIDplus:] synonym: "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:] synonym: "naltrexone" RELATED INN [ChemIDplus:] synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07253 "KEGG COMPOUND" xref: KEGG DRUG:D05113 "KEGG DRUG" xref: ChemIDplus:16590-41-3 "CAS Registry Number" xref: Beilstein:3596648 "Beilstein Registry Number" xref: Patent:US3332950 "Patent" xref: ChEMBL:121459 "ChEMBL COMPOUND" xref: DrugBank:DB00704 "DrugBank" is_a: CHEBI:38164 relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:25418 relationship: has_role CHEBI:50137 [Term] id: CHEBI:7454 name: nalbuphine def: "An organic heteropentacyclic compound that has formula C21H27NO4." [] synonym: "nalbufina" RELATED INN [WHO MedNet:] synonym: "nalbuphine" RELATED INN [WHO MedNet:] synonym: "N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol" RELATED [ChemIDplus:] synonym: "nalbuphinum" RELATED INN [WHO MedNet:] synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalbuphine" EXACT [KEGG COMPOUND:] synonym: "nalbuphine" RELATED INN [ChemIDplus:] synonym: "C21H27NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07251 "KEGG COMPOUND" xref: ChEMBL:177207 "ChEMBL COMPOUND" xref: Patent:US3393197 "Patent" xref: Patent:GB1119270 "Patent" xref: Beilstein:4566620 "Beilstein Registry Number" xref: ChemIDplus:20594-83-6 "CAS Registry Number" xref: DrugBank:DB00844 "DrugBank" xref: Wikipedia:Nalbuphine "Wikipedia" is_a: CHEBI:38164 relationship: has_parent_hydride CHEBI:35649 relationship: has_role CHEBI:50137 [Term] id: CHEBI:5779 name: hydrocodone def: "An organic heteropentacyclic compound that has formula C18H21NO3." [] synonym: "hydrocodone" RELATED INN [ChemIDplus:] synonym: "hidrocodona" RELATED INN [WHO MedNet:] synonym: "Hydrocodone" EXACT [KEGG COMPOUND:] synonym: "Hydrocone" RELATED [ChemIDplus:] synonym: "Idrocodone" RELATED [ChemIDplus:] synonym: "hydrocodone" RELATED INN [WHO MedNet:] synonym: "4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "Hydrocodon" RELATED [ChemIDplus:] synonym: "Dihydrocodeinone" RELATED [KEGG COMPOUND:] synonym: "hydrocodonum" RELATED INN [WHO MedNet:] synonym: "Hydroconum" RELATED [ChemIDplus:] synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Dihydrocodeinone" RELATED [ChemIDplus:] synonym: "Dihydrocodeinone" RELATED [ChemIDplus:] synonym: "C18H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hydrocodone "Wikipedia" xref: ChEMBL:488373 "ChEMBL COMPOUND" xref: Patent:US2715626 "Patent" xref: Beilstein:94193 "Beilstein Registry Number" xref: Patent:DE415097 "Patent" xref: DrugBank:DB00956 "DrugBank" xref: Patent:DE623821 "Patent" xref: KEGG COMPOUND:C08024 "KEGG COMPOUND" xref: ChemIDplus:125-29-1 "CAS Registry Number" is_a: CHEBI:38164 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 relationship: has_parent_hydride CHEBI:35649 [Term] id: CHEBI:7852 name: oxycodone def: "An organic heteropentacyclic compound that has formula C18H21NO4." [] synonym: "Dihydroxycodeinone" RELATED [ChemIDplus:] synonym: "oxycodone" RELATED INN [WHO MedNet:] synonym: "Dihydro-14-hydroxycodeinone" RELATED [ChemIDplus:] synonym: "Dihydrohydroxycodeinone" RELATED [ChemIDplus:] synonym: "oxicodona" RELATED INN [WHO MedNet:] synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxycodone" EXACT [KEGG COMPOUND:] synonym: "(-)-14-Hydroxydihydrocodeinone" RELATED [ChemIDplus:] synonym: "oxycodonum" RELATED INN [WHO MedNet:] synonym: "4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "oxycodone" RELATED INN [ChemIDplus:] synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "C18H21NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C08018 "KEGG COMPOUND" xref: KEGG DRUG:D05312 "KEGG DRUG" xref: ChEMBL:127624 "ChEMBL COMPOUND" xref: Beilstein:43446 "Beilstein Registry Number" xref: DrugBank:DB00497 "DrugBank" xref: Wikipedia:Oxycodone "Wikipedia" is_a: CHEBI:38164 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_parent_hydride CHEBI:35649 [Term] id: CHEBI:35647 name: hasubanan def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." [] synonym: "hasubanan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWPQIQYRNOTMT-CVEARBPZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1573964 "Beilstein Registry Number" is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:35643 name: aporphine def: "An isoquinoline alkaloid fundamental parent that has formula C17H17N." [] synonym: "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" RELATED [IUPAC:] synonym: "aporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2cccc3-c4ccccc4CC1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKUYNBAFQJRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:192257 "Beilstein Registry Number" xref: ChemIDplus:478-57-9 "CAS Registry Number" is_a: CHEBI:24921 is_a: CHEBI:38515 [Term] id: CHEBI:48538 name: apomorphine def: "An isoquinoline alkaloid that has formula C17H17NO2." [] synonym: "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [IUPAC:] synonym: "(-)-10,11-dihydroxyaporphine" RELATED [ChemIDplus:] synonym: "Apomorphin" RELATED [ChEBI:] synonym: "R-(-)-apomorphine" RELATED [ChemIDplus:] synonym: "apomorphine" EXACT [IUPHAR:] synonym: "6abeta-aporphine-10,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "C17H17NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:29319 "Beilstein Registry Number" xref: Beilstein:3653944 "Beilstein Registry Number" xref: ChEMBL:103854 "ChEMBL COMPOUND" xref: Wikipedia:Apomorphine "Wikipedia" xref: NIST Chemistry WebBook:58-00-4 "CAS Registry Number" xref: ChemIDplus:58-00-4 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" relationship: has_parent_hydride CHEBI:35643 relationship: has_role CHEBI:48539 relationship: has_role CHEBI:48278 is_a: CHEBI:24921 [Term] id: CHEBI:6066 name: isothebaine def: "An isoquinoline alkaloid that has formula C19H21NO3." [] synonym: "2,11-Dimethoxy-1-hydroxyaporphine" RELATED [ChemIDplus:] synonym: "Isothebaine" EXACT [KEGG COMPOUND:] synonym: "(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2,11-dimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2,11-dimethoxyaporphine" RELATED [ChemIDplus:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQCOQZNIQLKGTN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:568-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C09550 "KEGG COMPOUND" xref: KEGG COMPOUND:568-21-8 "CAS Registry Number" is_a: CHEBI:24921 relationship: has_parent_hydride CHEBI:35643 [Term] id: CHEBI:36327 name: tubocuraran def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." [] synonym: "tubocuraran" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYUGMJOCKSHVAU-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38515 is_a: CHEBI:22750 is_a: CHEBI:26901 [Term] id: CHEBI:9774 name: tubocurarine def: "A benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare." [] synonym: "(+)-tubocurarine" RELATED [ChemIDplus:] synonym: "d-tubocurarine" RELATED [ChEBI:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tubocurarin" RELATED [ChemIDplus:] synonym: "Tubocurarine" EXACT [KEGG COMPOUND:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium" RELATED [ChemIDplus:] synonym: "C37H41N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07547 "KEGG COMPOUND" xref: Beilstein:3898737 "Beilstein Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:303627 "ChEMBL COMPOUND" xref: ChemIDplus:57-95-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36327 is_a: CHEBI:22750 [Term] id: CHEBI:31958 name: pancracine def: "An isoquinoline alkaloid fundamental parent that has formula C16H17NO4." [] synonym: "pancracine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pancracine" EXACT [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKZMYBLUKAMPKM-XUXIUFHCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1086590 "Beilstein Registry Number" xref: KEGG COMPOUND:C12186 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:38515 [Term] id: CHEBI:8886 name: rodiasine def: "An isoquinoline alkaloid fundamental parent that has formula C38H42N2O6." [] synonym: "rodiasine" EXACT IUPAC_NAME [IUPAC:] synonym: "Rodiasine" EXACT [KEGG COMPOUND:] synonym: "C38H42N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQZXOFBXJICTD-IHLOFXLRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1070583 "Beilstein Registry Number" xref: ChEMBL:751423 "ChEMBL COMPOUND" xref: KEGG COMPOUND:6391-64-6 "CAS Registry Number" xref: KEGG COMPOUND:C09624 "KEGG COMPOUND" is_a: CHEBI:38515 [Term] id: CHEBI:36323 name: oxyacanthan def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." [] synonym: "oxyacanthan" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSYZRMPLNZZJS-IHLOFXLRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38515 [Term] id: CHEBI:35611 name: berbine def: "A berberine alkaloid that has formula C17H17N." [] synonym: "5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C2Cc3ccccc3CN12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:483-49-8 "CAS Registry Number" xref: Beilstein:86068 "Beilstein Registry Number" is_a: CHEBI:22754 is_a: CHEBI:38515 [Term] id: CHEBI:50400 name: alpha-berbine alt_id: CHEBI:11055 alt_id: CHEBI:411 alt_id: CHEBI:35612 alt_id: CHEBI:18764 def: "A berbine that has formula C17H17N." [] synonym: "(S)-7,8,13,14-Tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "13aalpha-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "berbine" RELATED [ChemIDplus:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05204 "KEGG COMPOUND" xref: ChemIDplus:131-10-2 "CAS Registry Number" xref: Beilstein:1347085 "Beilstein Registry Number" is_a: CHEBI:35611 relationship: is_enantiomer_of CHEBI:35614 [Term] id: CHEBI:35614 name: beta-berbine def: "A berbine that has formula C17H17N." [] synonym: "13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1622047 "Beilstein Registry Number" is_a: CHEBI:35611 relationship: is_enantiomer_of CHEBI:50400 [Term] id: CHEBI:36380 name: emetan def: "An isoquinoline alkaloid fundamental parent that has formula C25H32N2." [] synonym: "emetan" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSQYVPHTTWSOHG-CKBKHPSWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:4781 name: emetine def: "A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions." [] synonym: "Emetine" EXACT [KEGG COMPOUND:] synonym: "6',7',10,11-tetramethoxyemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "cephaeline methyl ether" RELATED [ChemIDplus:] synonym: "methyl cephaeline" RELATED [ChemIDplus:] synonym: "Emetin" RELATED [ChemIDplus:] synonym: "C29H40N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6253162 "Beilstein Registry Number" xref: ChEMBL:177129 "ChEMBL COMPOUND" xref: KEGG COMPOUND:483-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C09421 "KEGG COMPOUND" xref: ChemIDplus:483-18-1 "CAS Registry Number" xref: Beilstein:100834 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36380 relationship: has_functional_parent CHEBI:3533 is_a: CHEBI:61692 [Term] id: CHEBI:4780 name: emetamine def: "A pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline." [] synonym: "6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "Emetamine" EXACT [KEGG COMPOUND:] synonym: "C29H36N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBYXEBXZARTUSS-HMHJJOSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09420 "KEGG COMPOUND" xref: Beilstein:100605 "Beilstein Registry Number" xref: KEGG COMPOUND:483-19-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:4781 is_a: CHEBI:61692 [Term] id: CHEBI:3533 name: cephaeline def: "A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions." [] synonym: "7',10,11-trimethoxyemetan-6'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephaeline" EXACT [KEGG COMPOUND:] synonym: "Cephaelin" RELATED [ChemIDplus:] synonym: "C28H38N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGZHCFJNDAHEN-OZEXIGSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09390 "KEGG COMPOUND" xref: KEGG COMPOUND:483-17-0 "CAS Registry Number" xref: ChemIDplus:483-17-0 "CAS Registry Number" xref: CiteXplore:11411558 "PubMed citation" xref: Beilstein:100615 "Beilstein Registry Number" xref: CiteXplore:13437707 "PubMed citation" xref: CiteXplore:20061395 "PubMed citation" xref: CiteXplore:21228475 "PubMed citation" xref: CiteXplore:11996324 "PubMed citation" xref: Reaxys:100615 "Reaxys Registry Number" xref: CiteXplore:12880315 "PubMed citation" xref: CiteXplore:18327911 "PubMed citation" xref: CiteXplore:20495341 "PubMed citation" xref: ChEMBL:524983 "ChEMBL COMPOUND" xref: CiteXplore:11913711 "PubMed citation" xref: CiteXplore:2715231 "PubMed citation" xref: CiteXplore:6716976 "PubMed citation" relationship: has_parent_hydride CHEBI:36380 is_a: CHEBI:61692 [Term] id: CHEBI:36057 name: crinan def: "An isoquinoline alkaloid fundamental parent that has formula C16H19NO2." [] synonym: "crinan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBHTKZYHPDQSN-HZPDHXFCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6149358 "Beilstein Registry Number" xref: Beilstein:89796 "Beilstein Registry Number" is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:38516 name: steroid alkaloid fundamental parent synonym: "steroid alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:35655 name: conanine def: "A steroid alkaloid fundamental parent that has formula C22H37N." [] synonym: "conanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICKQFGPZAUSMPE-PFKVMXGZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38516 is_a: CHEBI:35341 [Term] id: CHEBI:27965 name: conessine alt_id: CHEBI:23369 alt_id: CHEBI:3853 def: "A steroid that has formula C24H40N2." [] synonym: "Conessinum" RELATED [ChemIDplus:] synonym: "N,N-dimethylcon-5-enin-3beta-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Neriine" RELATED [ChemIDplus:] synonym: "Roquessine" RELATED [ChemIDplus:] synonym: "Conessine" EXACT [KEGG COMPOUND:] synonym: "C24H40N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLGAQQQNWMVMM-MYAJQUOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4702160 "Beilstein Registry Number" xref: ChemIDplus:546-06-5 "CAS Registry Number" xref: ChEMBL:423303 "ChEMBL COMPOUND" xref: KEGG COMPOUND:546-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C06545 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35655 is_a: CHEBI:35341 [Term] id: CHEBI:35651 name: cevane def: "A steroid alkaloid fundamental parent that has formula C27H45N." [] synonym: "(22S,25S)-5beta-cevanine" RELATED [ChEBI:] synonym: "cevane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRTNBDIOACKBEA-AABZRHAESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38516 is_a: CHEBI:35341 [Term] id: CHEBI:35652 name: cevine def: "A steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents." [] synonym: "sabadinine" RELATED [ChemIDplus:] synonym: "cevine" EXACT [ChemIDplus:] synonym: "Cevin" RELATED [ChemIDplus:] synonym: "4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H43NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHXYVMEVBEFAL-CXZGUCMRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:IND21635026 "Agricola citation" xref: Beilstein:7232431 "Beilstein Registry Number" xref: CiteXplore:14907720 "PubMed citation" xref: CiteXplore:7651981 "PubMed citation" xref: CiteXplore:14344690 "PubMed citation" xref: ChemIDplus:124-98-1 "CAS Registry Number" xref: CiteXplore:13161888 "PubMed citation" xref: Beilstein:99116 "Beilstein Registry Number" xref: CiteXplore:13960158 "PubMed citation" xref: CiteXplore:14205484 "PubMed citation" xref: Reaxys:99116 "Reaxys Registry Number" xref: CiteXplore:14971887 "PubMed citation" relationship: has_parent_hydride CHEBI:35651 is_a: CHEBI:35341 relationship: has_role CHEBI:24852 [Term] id: CHEBI:28051 name: veratridine alt_id: CHEBI:9952 alt_id: CHEBI:27281 def: "A steroid that has formula C36H51NO11." [] synonym: "veratridin" RELATED [ChEBI:] synonym: "4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Veratrine" RELATED [ChemIDplus:] synonym: "Veratridine" EXACT [KEGG COMPOUND:] synonym: "C36H51NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVECELJHCSPHKY-YFUMOZOISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:78875 "Beilstein Registry Number" xref: ChemIDplus:71-62-5 "CAS Registry Number" xref: KEGG COMPOUND:71-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C06544 "KEGG COMPOUND" relationship: has_role CHEBI:39000 relationship: has_functional_parent CHEBI:35651 is_a: CHEBI:35341 [Term] id: CHEBI:36324 name: samandarine def: "A steroid alkaloid fundamental parent that has formula C19H31NO2." [] synonym: "1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol" RELATED [JCBN:] synonym: "samandarine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H31NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJCSQOSWSRPBOU-XTXNWKRWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:467-51-6 "CAS Registry Number" xref: Beilstein:14646 "Beilstein Registry Number" is_a: CHEBI:38516 [Term] id: CHEBI:36189 name: spirosolane def: "A steroid alkaloid fundamental parent that has formula C27H45NO." [] synonym: "tomatanine" RELATED [CBN:] synonym: "spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOZCINYDCJVLDW-YOGGMVBGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34471-97-1 "CAS Registry Number" is_a: CHEBI:35624 is_a: CHEBI:38516 is_a: CHEBI:35341 is_a: CHEBI:22315 [Term] id: CHEBI:36196 name: tomatidane def: "A spirosolane that has formula C27H45NO." [] synonym: "(22S,25S)-spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "(22S,25S)-tomatanine" RELATED [CBN:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOZCINYDCJVLDW-LWXZRZDISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36189 [Term] id: CHEBI:28374 name: solanidine alt_id: CHEBI:26720 alt_id: CHEBI:9187 def: "A steroid alkaloid fundamental parent that has formula C27H43NO." [] synonym: "solanid-5-en-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-solanid-5-en-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "Solanidine" EXACT [KEGG COMPOUND:] synonym: "C27H43NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:45370 "Beilstein Registry Number" xref: ChemIDplus:80-78-4 "CAS Registry Number" xref: LIPID MAPS:LMST01150007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:80-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C06543 "KEGG COMPOUND" xref: KEGG COMPOUND:80-78-4 "CAS Registry Number" is_a: CHEBI:38516 is_a: CHEBI:35341 is_a: CHEBI:22315 [Term] id: CHEBI:38525 name: terpene alkaloid fundamental parent synonym: "terpene alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:38526 name: quinolizidine alkaloid fundamental parent synonym: "quinolizidine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:28827 name: sparteine alt_id: CHEBI:26730 alt_id: CHEBI:117 def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." [] synonym: "(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "6beta,7alpha,9alpha,11alpha-pachycarpine" RELATED [NIST Chemistry WebBook:] synonym: "lupinidine" RELATED [ChemIDplus:] synonym: "l-sparteine" RELATED [ChemIDplus:] synonym: "[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [NIST Chemistry WebBook:] synonym: "sparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sparteine" EXACT [KEGG COMPOUND:] synonym: "(-)-Sparteine" RELATED [KEGG COMPOUND:] synonym: "C15H26N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLRCCWJSBJZJBV-ZQDZILKHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:218976 "Gmelin Registry Number" xref: Beilstein:5253541 "Beilstein Registry Number" xref: ChemIDplus:90-39-1 "CAS Registry Number" xref: NIST Chemistry WebBook:90-39-1 "CAS Registry Number" xref: Beilstein:82447 "Beilstein Registry Number" xref: Beilstein:7744881 "Beilstein Registry Number" xref: KEGG COMPOUND:90-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10783 "KEGG COMPOUND" is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:29130 name: 2,3-didehydrosparteine def: "A quinolizidine alkaloid obtained by formal dehydrogenation at the 2,3-position of sparteine." [] synonym: "(7S,7aR,14R,14aS)-1,3,4,7,7a,8,9,13,14,14a-decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "2,3-didehydrosparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydrosparteine" RELATED [ChemIDplus:] synonym: "C15H24N2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/t12-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWKNRAAXVUYXAH-XQLPTFJDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67528-17-0 "CAS Registry Number" xref: Reaxys:14625 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:28827 is_a: CHEBI:26515 [Term] id: CHEBI:35648 name: matridine def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." [] synonym: "matridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UENROKUHQFYYJA-YJNKXOJESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82443 "Beilstein Registry Number" is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:35639 name: lycopodane def: "A quinolizidine alkaloid fundamental parent that has formula C15H25N." [] synonym: "lycopodane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEUSZYFSAZZUMH-YJNKXOJESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:6597 name: lycopodine def: "A quinolizidine alkaloid that has formula C16H25NO." [] synonym: "Lycopodine" EXACT [KEGG COMPOUND:] synonym: "(15R)-15-methyllycopodan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN3CCC[C@]4([H])C(=O)C[C@@H]1C[C@@H](C)C[C@]234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZFSDNVXODRAJ-JTTNIQEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09883 "KEGG COMPOUND" xref: ChemIDplus:466-61-5 "CAS Registry Number" xref: KEGG COMPOUND:466-61-5 "CAS Registry Number" xref: Beilstein:14682 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35639 is_a: CHEBI:26515 [Term] id: CHEBI:2433 name: acrifoline def: "A quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group." [] synonym: "Acrifoline" EXACT [KEGG COMPOUND:] synonym: "(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDOONPOQHRNLY-DVAKLYJDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19939421 "PubMed citation" xref: KEGG COMPOUND:664-24-4 "CAS Registry Number" xref: Reaxys:24826 "Reaxys Registry Number" xref: KEGG COMPOUND:C09850 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6597 is_a: CHEBI:26515 [Term] id: CHEBI:36286 name: ormosanine def: "A quinolizidine alkaloid fundamental parent that has formula C20H35N3." [] synonym: "ormosanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKCLPPRYNXRAF-VTYCOLDWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6892989 "Beilstein Registry Number" is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:36285 name: nupharidine def: "A quinolizidine alkaloid fundamental parent that has formula C15H23NO2." [] synonym: "nupharidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HISDAJRMKAJROU-PTNZTPPNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1216715 "Beilstein Registry Number" xref: Beilstein:18873 "Beilstein Registry Number" xref: ChEMBL:329557 "ChEMBL COMPOUND" is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:36283 name: lythran def: "A quinolizidine alkaloid fundamental parent that has formula C24H27NO." [] synonym: "lythran" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\\C=C/CO2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRZJAQTFNGSJM-BDFAEJNJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:38527 name: benzazepine alkaloid fundamental parent synonym: "benzazepine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:36325 name: rheadan def: "A benzazepine alkaloid that has formula C17H17NO." [] synonym: "rheadan" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/t16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNCWDNRLFCEIRN-IAGOWNOFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:3540 name: cephalotaxine def: "A benzazepine alkaloid that has formula C18H21NO4." [] synonym: "Cephalotaxine" EXACT [KEGG COMPOUND:] synonym: "cephalotaxine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMNCVRSYJBNGLD-KURKYZTESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10580 "KEGG COMPOUND" xref: ChemIDplus:24316-19-6 "CAS Registry Number" xref: Beilstein:628324 "Beilstein Registry Number" xref: KEGG COMPOUND:24316-19-6 "CAS Registry Number" xref: ChEMBL:106810 "ChEMBL COMPOUND" is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:42944 name: galanthamine alt_id: CHEBI:5264 alt_id: CHEBI:42935 def: "A benzazepine alkaloid that has formula C17H21NO3." [] synonym: "Galanthamine" EXACT [KEGG COMPOUND:] synonym: "Galantamine" RELATED [KEGG COMPOUND:] synonym: "galanthamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-GALANTHAMINE" RELATED [PDBeChem:] synonym: "C17H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Galantamine "Wikipedia" xref: ChEMBL:127639 "ChEMBL COMPOUND" xref: Beilstein:93736 "Beilstein Registry Number" xref: ChemIDplus:357-70-0 "CAS Registry Number" xref: KEGG COMPOUND:357-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C08526 "KEGG COMPOUND" xref: PDBeChem:GNT "PDBeChem" is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:38528 name: pyridine alkaloid fundamental parent synonym: "pyridine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:35934 name: evonine def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." [] synonym: "evonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMIAGCONYJPMDY-MCLCTUEFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4946284 "Beilstein Registry Number" xref: ChemIDplus:33458-64-9 "CAS Registry Number" is_a: CHEBI:26416 is_a: CHEBI:38528 [Term] id: CHEBI:35947 name: evonimine def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." [] synonym: "evonimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMYKKJPSVFBKJ-BGOPWFHYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5419708 "Beilstein Registry Number" is_a: CHEBI:38528 is_a: CHEBI:26416 [Term] id: CHEBI:38529 name: piperidine alkaloid fundamental parent synonym: "piperidine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 [Term] id: CHEBI:36374 name: veratraman def: "A piperidine alkaloid fundamental parent that has formula C27H43N." [] synonym: "veratraman" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H43N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INQCTYQIXKBOAE-HVZOBAMXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26147 is_a: CHEBI:38529 [Term] id: CHEBI:9951 name: veratramine def: "A piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions." [] synonym: "(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,23beta)-14,15,16,17-tetradehydroveratraman-3,23-diol" RELATED [ChemIDplus:] synonym: "Veratramine" EXACT [KEGG COMPOUND:] synonym: "C27H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(NC[C@@H](C)C[C@H]1O)[C@@H](C)c1ccc2c(C[C@@]3([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]32C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10829 "KEGG COMPOUND" xref: Reaxys:55515 "Reaxys Registry Number" xref: KEGG COMPOUND:60-70-8 "CAS Registry Number" xref: ChEMBL:562884 "ChEMBL COMPOUND" xref: Beilstein:55515 "Beilstein Registry Number" xref: ChemIDplus:60-70-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36374 is_a: CHEBI:26147 [Term] id: CHEBI:36284 name: lythranidine def: "A piperidine alkaloid fundamental parent that has formula C26H35NO4." [] synonym: "lythranidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMHNVGKPQLKSHM-CZYKHXBRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70832-04-1 "CAS Registry Number" xref: Beilstein:1555440 "Beilstein Registry Number" is_a: CHEBI:26147 is_a: CHEBI:38529 [Term] id: CHEBI:35508 name: steroid fundamental parent synonym: "steroid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:35341 [Term] id: CHEBI:35509 name: androstane def: "A steroid fundamental parent that has formula C19H32." [] synonym: "androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-FZFXZXLVSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020000 "LIPID MAPS instance" xref: Beilstein:5247532 "Beilstein Registry Number" xref: ChemIDplus:24887-75-0 "CAS Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:28859 name: 5alpha-androstane alt_id: CHEBI:20638 alt_id: CHEBI:2712 def: "An androstane that has formula C19H32." [] synonym: "5alpha-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Androstane" EXACT [KEGG COMPOUND:] synonym: "Androstane" RELATED [KEGG COMPOUND:] synonym: "C19H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-UGCZWRCOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2043119 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020056 "LIPID MAPS instance" xref: ChemIDplus:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C01554 "KEGG COMPOUND" is_a: CHEBI:35509 [Term] id: CHEBI:5062 name: finasteride def: "An aza-steroid that has formula C23H36N2O2." [] synonym: "finasteride" RELATED INN [KEGG DRUG:] synonym: "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:] synonym: "finasteridum" RELATED INN [DrugBank:] synonym: "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "finasterida" RELATED INN [DrugBank:] synonym: "C23H36N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP155096 "Patent" xref: KEGG DRUG:D00321 "KEGG DRUG" xref: Beilstein:4269024 "Beilstein Registry Number" xref: Patent:US4760071 "Patent" xref: Wikipedia:Finasteride "Wikipedia" xref: DrugBank:DB01216 "DrugBank" xref: KEGG DRUG:98319-26-7 "CAS Registry Number" xref: ChemIDplus:98319-26-7 "CAS Registry Number" xref: ChEMBL:133679 "ChEMBL COMPOUND" is_a: CHEBI:35726 relationship: has_role CHEBI:35497 relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:47788 relationship: has_role CHEBI:50781 relationship: has_role CHEBI:59844 [Term] id: CHEBI:521033 name: dutasteride def: "Finasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland." [] synonym: "alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide" RELATED [ChemIDplus:] synonym: "(5alpha,17beta)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:] synonym: "N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30F6N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO9507927 "Patent" xref: ChemIDplus:164656-23-9 "CAS Registry Number" xref: Beilstein:7401530 "Beilstein Registry Number" xref: KEGG DRUG:D03820 "KEGG DRUG" xref: DrugBank:DB01126 "DrugBank" is_a: CHEBI:35726 relationship: has_role CHEBI:50781 relationship: has_parent_hydride CHEBI:28859 relationship: has_role CHEBI:59844 [Term] id: CHEBI:20659 name: 5beta-androstane def: "An androstane that has formula C19H32." [] synonym: "5beta-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2500892 "Beilstein Registry Number" is_a: CHEBI:35509 [Term] id: CHEBI:37925 name: androst-16-ene def: "A steroid comprising androstane having a C=C double bond at the 16(17)-position." [] synonym: "androst-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Androstene" RELATED [ChemIDplus:] synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXQOQNROJJFYCJ-FZFXZXLVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16506-82-4 "CAS Registry Number" xref: Beilstein:2262965 "Beilstein Registry Number" xref: Reaxys:13995604 "Reaxys Registry Number" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:35341 [Term] id: CHEBI:37927 name: 5alpha-androst-16-ene def: "An androst-16-ene that has formula C19H30." [] synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXQOQNROJJFYCJ-UGCZWRCOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2557906 "Beilstein Registry Number" is_a: CHEBI:37925 [Term] id: CHEBI:37894 name: 5alpha-androst-16-en-3-one def: "A 3-oxo steroid that has formula C19H28O." [] synonym: "androstenone" RELATED [ChEBI:] synonym: "5alpha-androst-16-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFVMLYAGWXSTQI-QYXZOKGRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:833436 "ChEMBL COMPOUND" xref: ChemIDplus:18339-16-7 "CAS Registry Number" relationship: has_role CHEBI:26013 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:37927 [Term] id: CHEBI:50402 name: androstanoid synonym: "androstanoids" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:35341 [Term] id: CHEBI:799 name: 3,17-dioxoandrost-4-en-19-al def: "A 19-oxo steroid that has formula C19H24O3." [] synonym: "3,17-dioxoandrost-4-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Aldoandrostenedione" RELATED [ChemIDplus:] synonym: "19-Oxo-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "4-Androstene-3,17-dione-19-al" RELATED [ChemIDplus:] synonym: "19-Oxoandrostenedione" RELATED [ChemIDplus:] synonym: "19-Aldehydo-4-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Oxoandrostendione" RELATED [KEGG COMPOUND:] synonym: "19-Oxoandrost-4-ene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "19-Keto-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCFMDPVHKVRDJ-BGJMDTOESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05297 "KEGG COMPOUND" xref: ChemIDplus:968-49-0 "CAS Registry Number" is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:38149 is_a: CHEBI:50402 [Term] id: CHEBI:16422 name: androst-4-ene-3,17-dione alt_id: CHEBI:13830 alt_id: CHEBI:40930 alt_id: CHEBI:20322 alt_id: CHEBI:2709 alt_id: CHEBI:11964 def: "An androgen that has formula C19H26O2." [] synonym: "androstenedione" RELATED [UniProt:] synonym: "Delta(4)-androsten-3,17-dione" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "androst-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ANDROSTENE-3-17-DIONE" RELATED [PDBeChem:] synonym: "Androst-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "Androstenedione" RELATED [KEGG COMPOUND:] synonym: "4-Androstene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "C19H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020007 "LIPID MAPS instance" xref: ChEMBL:105285 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:63-05-8 "CAS Registry Number" xref: Beilstein:2059239 "Beilstein Registry Number" xref: Gmelin:961672 "Gmelin Registry Number" xref: PDBeChem:ASD "PDBeChem" xref: ChemIDplus:63-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C00280 "KEGG COMPOUND" xref: KEGG COMPOUND:63-05-8 "CAS Registry Number" is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50113 is_a: CHEBI:50402 [Term] id: CHEBI:22542 name: androstane-3,17-dione is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50402 [Term] id: CHEBI:15994 name: 5alpha-androstane-3,17-dione alt_id: CHEBI:40140 alt_id: CHEBI:20639 alt_id: CHEBI:2137 alt_id: CHEBI:12168 def: "An androstane-3,17-dione that has formula C19H28O2." [] synonym: "5alpha-androstane-3,17-dione" EXACT [ChEBI:] synonym: "Androstanedione" RELATED [KEGG COMPOUND:] synonym: "5alpha-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAJWOBJTTGJROA-WZNAKSSCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:846-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C00674 "KEGG COMPOUND" is_a: CHEBI:22542 [Term] id: CHEBI:16985 name: 5beta-androstane-3,17-dione alt_id: CHEBI:2145 alt_id: CHEBI:40692 alt_id: CHEBI:20660 alt_id: CHEBI:12176 def: "An androstane-3,17-dione that has formula C19H28O2." [] synonym: "5beta-androstane-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "5beta-androstane-3,17-dione" EXACT [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793338 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST02020058 "LIPID MAPS instance" xref: KEGG COMPOUND:C03772 "KEGG COMPOUND" xref: KEGG COMPOUND:1229-12-5 "CAS Registry Number" is_a: CHEBI:22542 [Term] id: CHEBI:4953 name: exemestane def: "Androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group.a selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer." [] synonym: "exemestane" RELATED INN [ChemIDplus:] synonym: "6-methylideneandrosta-1,4-diene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "exemestanum" RELATED INN [ChemIDplus:] synonym: "6-methyleneandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:] synonym: "Exemestane" EXACT [KEGG COMPOUND:] synonym: "exemestano" RELATED INN [ChemIDplus:] synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107868-30-4 "CAS Registry Number" xref: KEGG DRUG:D00963 "KEGG DRUG" xref: CiteXplore:10882163 "PubMed citation" xref: KEGG COMPOUND:C08162 "KEGG COMPOUND" xref: KEGG COMPOUND:107868-30-4 "CAS Registry Number" xref: Wikipedia:Exemestane "Wikipedia" xref: ChEMBL:774325 "ChEMBL COMPOUND" xref: DrugBank:DB00990 "DrugBank" is_a: CHEBI:47909 is_a: CHEBI:19168 relationship: has_parent_hydride CHEBI:35509 relationship: has_role CHEBI:50790 relationship: has_role CHEBI:35610 [Term] id: CHEBI:35512 name: ergostane def: "A steroid fundamental parent that has formula C28H50." [] synonym: "ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-ADGVWNIHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01040001 "LIPID MAPS instance" xref: LIPID MAPS:LMST01030000 "LIPID MAPS instance" is_a: CHEBI:35508 [Term] id: CHEBI:20652 name: 5alpha-ergostane def: "An ergostane that has formula C28H50." [] synonym: "5alpha-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "ergostane" RELATED [ChemIDplus:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-WTPIMUJOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:511-20-6 "CAS Registry Number" xref: Beilstein:3203417 "Beilstein Registry Number" is_a: CHEBI:35512 [Term] id: CHEBI:64971 name: ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate def: "A sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group." [] synonym: "ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate" EXACT [UniProt:] synonym: "ergosta-5,7,22,24(28)-tetraen-3beta-ol acetate" RELATED [ChEBI:] synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22E)-ergosta-5,7,22,24(28)-tetraen-3-yl acetate" RELATED [IUPAC:] synonym: "C30H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\\C=C\\C(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQJNSKSHBXZQJ-UUIIXSECSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3175376 "Reaxys Registry Number" is_a: CHEBI:35915 relationship: has_parent_hydride CHEBI:20652 [Term] id: CHEBI:20669 name: 5beta-ergostane def: "An ergostane that has formula C28H50." [] synonym: "5beta-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-XRWQUZPPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3203418 "Beilstein Registry Number" is_a: CHEBI:35512 [Term] id: CHEBI:50403 name: ergostanoid synonym: "ergostanoids" RELATED [CBN:] relationship: has_parent_hydride CHEBI:35512 is_a: CHEBI:35341 [Term] id: CHEBI:35516 name: cholestane def: "A steroid fundamental parent that has formula C27H48." [] synonym: "cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-LDHZKLTISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14982-53-7 "CAS Registry Number" xref: Beilstein:5334741 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010000 "LIPID MAPS instance" xref: ChemIDplus:14982-53-7 "CAS Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:35515 name: 5alpha-cholestane def: "A cholestane that has formula C27H48." [] synonym: "alpha-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "(5alpha)-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-XWLABEFZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2051806 "Beilstein Registry Number" xref: ChemIDplus:481-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:481-21-0 "CAS Registry Number" is_a: CHEBI:35516 [Term] id: CHEBI:35865 name: 5alpha-cholest-7-ene def: "A cholest-7-ene that has formula C27H46." [] synonym: "5alpha-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-VPANYUCPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3209683 "Beilstein Registry Number" is_a: CHEBI:23178 relationship: has_parent_hydride CHEBI:35515 [Term] id: CHEBI:27634 name: 5,6alpha-epoxy-5alpha-cholestane alt_id: CHEBI:2004 alt_id: CHEBI:20517 def: "The epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6." [] synonym: "5,6alpha-epoxy-5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6beta-Epoxy-5alpha-cholestane" RELATED [KEGG COMPOUND:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSRAVBTAGBIM-UXWTYBCRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:87817 "Reaxys Registry Number" xref: KEGG COMPOUND:C05423 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:32955 [Term] id: CHEBI:17762 name: 5alpha-cholestan-3-one alt_id: CHEBI:2141 alt_id: CHEBI:12173 alt_id: CHEBI:20647 def: "A 3-oxo steroid that has formula C27H46O." [] synonym: "5alpha-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "5alpha-cholestan-3-one" EXACT [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESKGJQREUXSRR-UXIWKSIVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:206726 "ChEMBL COMPOUND" xref: KEGG COMPOUND:566-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C03238 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:47788 [Term] id: CHEBI:16495 name: 4alpha-methyl-5alpha-cholest-7-en-3-one alt_id: CHEBI:20487 alt_id: CHEBI:1947 alt_id: CHEBI:12049 def: "A 3-oxo steroid that has formula C28H46O." [] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [ChEBI:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3-one" EXACT [KEGG COMPOUND:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWKGVPXWOHLTSL-LIUJFMQASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04453 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:47788 [Term] id: CHEBI:52386 name: zymosterol intermediate 2 def: "A 3-oxo steroid that has formula C27H42O." [] synonym: "zymosterone" RELATED [UniProt:] synonym: "5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNLIRXIJAVBNM-ZSBATXSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3162033 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:47788 [Term] id: CHEBI:35517 name: 5beta-cholestane def: "A cholestane that has formula C27H48." [] synonym: "(5beta)-cholestane" RELATED [ChEBI:] synonym: "pseudocholestane" RELATED [NIST Chemistry WebBook:] synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "coprostane" RELATED [NIST Chemistry WebBook:] synonym: "beta-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-CJPSHIORSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01010085 "LIPID MAPS instance" xref: NIST Chemistry WebBook:481-20-9 "CAS Registry Number" xref: Beilstein:2051807 "Beilstein Registry Number" is_a: CHEBI:35516 [Term] id: CHEBI:35866 name: 5beta-cholest-7-ene def: "A cholest-7-ene that has formula C27H46." [] synonym: "5beta-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-DMIXWWBTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5279695 "Beilstein Registry Number" is_a: CHEBI:23178 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:28033 name: 5,6beta-epoxy-5beta-cholestane alt_id: CHEBI:20518 alt_id: CHEBI:2005 def: "The epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6." [] synonym: "(5beta,6beta)-5,6-epoxycholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSRAVBTAGBIM-NBGJRJMZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:87816 "Reaxys Registry Number" xref: KEGG COMPOUND:C05417 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:32955 [Term] id: CHEBI:16074 name: 5beta-cholestan-3-one alt_id: CHEBI:20665 alt_id: CHEBI:12177 alt_id: CHEBI:2146 def: "A 3-oxo steroid that has formula C27H46O." [] synonym: "5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3-one" EXACT [ChEBI:] synonym: "5beta-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "Coprostan-3-one" RELATED [KEGG COMPOUND:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESKGJQREUXSRR-JDIFZLMISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:206809 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03091 "KEGG COMPOUND" xref: KEGG COMPOUND:601-53-6 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:47788 [Term] id: CHEBI:50401 name: cholestanoid synonym: "cholestanoids" RELATED [ChEBI:] is_a: CHEBI:35341 relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:16175 name: cholest-4-en-3-one alt_id: CHEBI:23171 alt_id: CHEBI:3657 alt_id: CHEBI:13979 def: "A cholestanoid that has formula C27H44O." [] synonym: "cholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cholesten-3-one" RELATED [ChEBI:] synonym: "Cholestenone" RELATED [KEGG COMPOUND:] synonym: "Cholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "4-Cholesten-3-one" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:205696 "ChEMBL COMPOUND" xref: LIPID MAPS:LMST01010015 "LIPID MAPS instance" xref: KEGG COMPOUND:601-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C00599 "KEGG COMPOUND" is_a: CHEBI:47788 is_a: CHEBI:50401 [Term] id: CHEBI:28810 name: cholest-5-ene alt_id: CHEBI:23174 alt_id: CHEBI:23175 alt_id: CHEBI:2045 def: "A cholestanoid that has formula C27H46." [] synonym: "cholest-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene" EXACT [KEGG COMPOUND:] synonym: "5-Cholestene" RELATED [KEGG COMPOUND:] synonym: "C27H46" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGDZMYNKLTSKC-HKQCOZBKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:207278 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:570-74-1 "CAS Registry Number" xref: Beilstein:3209687 "Beilstein Registry Number" xref: ChemIDplus:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C05416 "KEGG COMPOUND" is_a: CHEBI:50401 [Term] id: CHEBI:23178 name: cholest-7-ene def: "A cholestanoid that has formula C27H46." [] synonym: "cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-WUHSCZTQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50401 [Term] id: CHEBI:50404 name: lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to lipoproteins." [] is_a: CHEBI:50401 [Term] id: CHEBI:47773 name: very-low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to very low density lipoproteins (VLDL)." [] synonym: "pre-beta-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "VLDL cholesterol" RELATED [ChEBI:] synonym: "VLDL-C" RELATED [ChEBI:] is_a: CHEBI:50404 [Term] id: CHEBI:47774 name: low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to low-density lipoproteins (LDL)." [] synonym: "beta-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "LDL-C" RELATED [ChEBI:] synonym: "LDL cholesterol" RELATED [ChEBI:] is_a: CHEBI:50404 [Term] id: CHEBI:47775 name: high-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to high-density lipoproteins (HDL)." [] synonym: "HDL-C" RELATED [ChEBI:] synonym: "alpha-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "HDL cholesterol" RELATED [ChEBI:] is_a: CHEBI:50404 [Term] id: CHEBI:50420 name: bile alcohol is_a: CHEBI:50401 [Term] id: CHEBI:50421 name: cyprinol def: "A bile alcohol that has formula C27H48O5." [] synonym: "cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-VKYZUIDCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50420 [Term] id: CHEBI:50422 name: 5alpha-cyprinol def: "A cyprinol that has formula C27H48O5." [] synonym: "5alpha-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5alpha-cholestane" RELATED [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-BBBUMGABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9307028 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030019 "LIPID MAPS instance" is_a: CHEBI:50421 [Term] id: CHEBI:63906 name: cholest-5-en-3-one def: "A 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone." [] synonym: "Delta(5)-cholestenone" RELATED [ChemIDplus:] synonym: "oxidized cholesterol" RELATED [ChemIDplus:] synonym: "cholestenone" RELATED [ChemIDplus:] synonym: "cholest-5-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3-one" EXACT [UniProt:] synonym: "5-cholesten-3-one" RELATED [ChemIDplus:] synonym: "cholesterone" RELATED [ChemIDplus:] synonym: "C27H44O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCLNOIGPMGLDB-GYKMGIIDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2224118 "Reaxys Registry Number" xref: ChEMBL:205697 "ChEMBL COMPOUND" xref: ChemIDplus:601-54-7 "CAS Registry Number" xref: CiteXplore:21208358 "PubMed citation" is_a: CHEBI:47907 relationship: has_role CHEBI:26619 is_a: CHEBI:50401 [Term] id: CHEBI:35518 name: campestane def: "A steroid fundamental parent that has formula C28H50." [] synonym: "campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-SULSJXDKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030001 "LIPID MAPS instance" is_a: CHEBI:35508 [Term] id: CHEBI:20640 name: 5alpha-campestane def: "A campestane that has formula C28H50." [] synonym: "(24R)-5alpha-ergostane" RELATED [IUPAC:] synonym: "5alpha-campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-IOIYRQMXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6793089 "Beilstein Registry Number" is_a: CHEBI:35518 [Term] id: CHEBI:18533 name: 5alpha-campestan-3-one def: "A 3-oxo steroid that has formula C28H48O." [] synonym: "(24R)-24-methyl-5alpha-cholestan-3-one" RELATED [ChEBI:] synonym: "5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Campestan-3-one" RELATED [LIPID MAPS:] synonym: "(24R)-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJMOMHMVFXEQF-JBQSTXLYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10732169 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030123 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:47788 [Term] id: CHEBI:20662 name: 5beta-campestane def: "A campestane that has formula C28H50." [] synonym: "5beta-campestane" EXACT [IUPAC:] synonym: "(24R)-5beta-ergostane" RELATED [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-WNWGVQQNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6793090 "Beilstein Registry Number" is_a: CHEBI:35518 [Term] id: CHEBI:18534 name: campest-4-en-3-one def: "A 3-oxo steroid that has formula C28H46O." [] synonym: "campest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-ergost-4-en-3-one" RELATED [IUPAC:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQIOPZFVTIHASB-IMUDCKKOSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030122 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:47788 [Term] id: CHEBI:8386 name: pregnane def: "A steroid fundamental parent that has formula C21H36." [] synonym: "pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-WZBAXQLOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01523 "KEGG COMPOUND" xref: KEGG COMPOUND:481-26-5 "CAS Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:20656 name: 5alpha-pregnane def: "A pregnane that has formula C21H36." [] synonym: "allopregnane" RELATED [ChemIDplus:] synonym: "5alpha-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-GCOKGBOCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:641-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:641-85-0 "CAS Registry Number" xref: Beilstein:2502007 "Beilstein Registry Number" is_a: CHEBI:8386 is_a: CHEBI:61313 [Term] id: CHEBI:28952 name: 5alpha-pregnane-3,20-dione alt_id: CHEBI:2144 alt_id: CHEBI:20657 alt_id: CHEBI:12175 def: "A 20-oxo steroid that has formula C21H32O2." [] synonym: "5alpha-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,20-allopregnanedione" RELATED [ChemIDplus:] synonym: "5-alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "3,20-dioxo-5alpha-pregnane" RELATED [ChemIDplus:] synonym: "5alpha-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542038 "ChEMBL COMPOUND" xref: ChemIDplus:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C03681 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20656 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:20674 name: 5beta-pregnane def: "A pregnane that has formula C21H36." [] synonym: "5beta-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-NUNROCCHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2502008 "Beilstein Registry Number" is_a: CHEBI:8386 is_a: CHEBI:61313 [Term] id: CHEBI:30154 name: 5beta-pregnane-3,20-dione alt_id: CHEBI:12180 alt_id: CHEBI:2151 alt_id: CHEBI:41572 def: "A 20-oxo steroid that has formula C21H32O2." [] synonym: "5beta-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "3,20-pregnanedione" RELATED [ChemIDplus:] synonym: "5beta-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "(5BETA)-PREGNANE-3,20-DIONE" RELATED [PDBeChem:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128-23-4 "CAS Registry Number" xref: ChEMBL:615847 "ChEMBL COMPOUND" xref: KEGG COMPOUND:128-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C05479 "KEGG COMPOUND" xref: PDBeChem:CI2 "PDBeChem" relationship: has_parent_hydride CHEBI:20674 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:17206 name: 9,11alpha-epoxypregn-4-ene-3,20-dione alt_id: CHEBI:20818 alt_id: CHEBI:2331 alt_id: CHEBI:12270 def: "A C21-steroid that has formula C21H28O3." [] synonym: "9,11alpha-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11alpha-Epoxypregn-4-ene-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFMULFMLARAIRH-OUZKAEIWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5763507 "Beilstein Registry Number" xref: KEGG COMPOUND:C04379 "KEGG COMPOUND" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:61313 [Term] id: CHEBI:16744 name: pregna-4,9(11)-diene-3,20-dione alt_id: CHEBI:26229 alt_id: CHEBI:8383 alt_id: CHEBI:14878 def: "A C21-steroid that has formula C21H28O2." [] synonym: "pregna-4,9(11)-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregna-4,9(11)-diene-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCXMRSLFWMMCAS-WRJHFWDFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04084 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:61313 [Term] id: CHEBI:17026 name: progesterone alt_id: CHEBI:439 alt_id: CHEBI:26269 alt_id: CHEBI:14896 alt_id: CHEBI:18798 alt_id: CHEBI:45786 alt_id: CHEBI:8453 def: "A C21-steroid hormone that has formula C21H30O2." [] synonym: "17alpha-progesterone" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "corpus luteum hormone" RELATED [ChemIDplus:] synonym: "Crinone" RELATED [ChemIDplus:] synonym: "luteohormone" RELATED [ChemIDplus:] synonym: "Progesteron" RELATED [ChEBI:] synonym: "Agolutin" RELATED [NIST Chemistry WebBook:] synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Gelbkoerperhormon" RELATED [ChEBI:] synonym: "Akrolutin" RELATED [ChEBI:] synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-Progesterone" RELATED [KEGG COMPOUND:] synonym: "PROGESTERONE" EXACT [PDBeChem:] synonym: "Progesterone" EXACT [KEGG COMPOUND:] synonym: "4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00396 "DrugBank" xref: NIST Chemistry WebBook:57-83-0 "CAS Registry Number" xref: Gmelin:708590 "Gmelin Registry Number" xref: Beilstein:1915950 "Beilstein Registry Number" xref: KEGG DRUG:D00066 "KEGG DRUG" xref: Wikipedia:Progesterone "Wikipedia" xref: CiteXplore:10438974 "PubMed citation" xref: ChemIDplus:57-83-0 "CAS Registry Number" xref: ChEMBL:112825 "ChEMBL COMPOUND" xref: PDBeChem:STR "PDBeChem" xref: KEGG COMPOUND:57-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C00410 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:64600 [Term] id: CHEBI:18204 name: 16,17-didehydroprogesterone alt_id: CHEBI:19157 alt_id: CHEBI:11328 alt_id: CHEBI:764 alt_id: CHEBI:19158 alt_id: CHEBI:11327 def: "An enone that has formula C21H28O2." [] synonym: "3,20-dioxopregna-4,16-diene" RELATED [ChemIDplus:] synonym: "pregna-4,16-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(4,16)-pregnadiene-3,20-dione" RELATED [ChemIDplus:] synonym: "16,17-Didehydroprogesterone" EXACT [KEGG COMPOUND:] synonym: "16-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1096-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C03207 "KEGG COMPOUND" xref: KEGG COMPOUND:1096-38-4 "CAS Registry Number" xref: Beilstein:1017308 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:51689 [Term] id: CHEBI:34073 name: Delta(1)-progesterone def: "A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2." [] synonym: "1-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "3,20-dioxo-pregna-1,4-diene" RELATED [ChEBI:] synonym: "3,20-dioxo-1,4-pregnadiene" RELATED [ChEBI:] synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-didehydroprogesterone" RELATED [ChEBI:] synonym: "1,2-dehydroprogesterone" RELATED [ChemIDplus:] synonym: "delta1-Progesterone" RELATED [KEGG COMPOUND:] synonym: "Pregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIEPWCSVQYUPIY-LEKSSAKUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1162-54-5 "CAS Registry Number" xref: ChemIDplus:1162-54-5 "CAS Registry Number" xref: Reaxys:1999508 "Reaxys Registry Number" xref: KEGG COMPOUND:C14677 "KEGG COMPOUND" xref: Beilstein:1999508 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:47909 is_a: CHEBI:36885 relationship: has_parent_hydride CHEBI:35508 [Term] id: CHEBI:62026 name: 2,5-dioxo-1-pyrrolidinyl 6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoate def: "A steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur." [] synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:] synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:] synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:] synonym: "6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H59N3O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h27-30H,4-25H2,1-3H3,(H,41,46)(H,42,47)/t27-,28+,29-,30-,39+,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNLGAWHPZFZIKL-IZFKZPRQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9248002 "Reaxys Registry Number" xref: CiteXplore:11996928 "PubMed citation" is_a: CHEBI:36885 relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:47909 is_a: CHEBI:62027 [Term] id: CHEBI:36725 name: pregn-4-en-3-one def: "A C21-steroid that has formula C21H32O." [] synonym: "pregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGFEWYXKDFVIQ-NWSAAYAGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2289452 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47909 is_a: CHEBI:61313 [Term] id: CHEBI:17934 name: pregnan-21-al alt_id: CHEBI:26230 alt_id: CHEBI:14879 alt_id: CHEBI:8384 def: "A 21-oxo steroid that has formula C21H34O." [] synonym: "pregnan-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-al" EXACT [KEGG COMPOUND:] synonym: "C21H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJWPMRYSXHLYMB-XFNFOBRPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00891 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36886 is_a: CHEBI:61313 [Term] id: CHEBI:31547 name: eplerenone def: "A steroid acid ester that has formula C24H30O6." [] synonym: "Inspra" RELATED BRAND_NAME [DrugBank:] synonym: "7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Eplerenone" EXACT [KEGG COMPOUND:] synonym: "Epoxymexrenone" RELATED [ChemIDplus:] synonym: "eplerenone" RELATED INN [KEGG DRUG:] synonym: "C24H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12512 "KEGG COMPOUND" xref: KEGG COMPOUND:107724-20-9 "CAS Registry Number" xref: DrugBank:DB00700 "DrugBank" xref: ChEMBL:726453 "ChEMBL COMPOUND" xref: KEGG DRUG:D01115 "KEGG DRUG" xref: Wikipedia:Eplerenone "Wikipedia" xref: ChemIDplus:107724-20-9 "CAS Registry Number" is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47887 relationship: has_role CHEBI:50844 [Term] id: CHEBI:63837 name: pregn-5-ene-3,20-dione def: "A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20." [] synonym: "pregn-5-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "C21H30O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNRHZPCIEGLWGK-LEKSSAKUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1236-09-5 "CAS Registry Number" xref: Reaxys:3102499 "Reaxys Registry Number" xref: ChemIDplus:3102499 "Beilstein Registry Number" xref: ChEMBL:1222072 "ChEMBL COMPOUND" is_a: CHEBI:36885 is_a: CHEBI:61313 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47907 [Term] id: CHEBI:35519 name: cholane def: "A steroid fundamental parent that has formula C24H42." [] synonym: "cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-BRPMRXRMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20642 name: 5alpha-cholane def: "A cholane that has formula C24H42." [] synonym: "5alpha-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-VVVZRFTHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2048471 "Beilstein Registry Number" is_a: CHEBI:35519 [Term] id: CHEBI:20664 name: 5beta-cholane def: "A cholane that has formula C24H42." [] synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-OBUPQJQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2048472 "Beilstein Registry Number" is_a: CHEBI:35519 [Term] id: CHEBI:36078 name: cholanoid alt_id: CHEBI:50419 alt_id: CHEBI:22867 synonym: "bile acids and derivatives" RELATED [LIPID MAPS:] synonym: "cholanoids" RELATED [ChEBI:] xref: LIPID MAPS:LMST04 "LIPID MAPS class" relationship: has_parent_hydride CHEBI:35519 is_a: CHEBI:35341 [Term] id: CHEBI:36249 name: bile acid conjugate def: "A glycine or taurine amide of a bile acid." [] synonym: "bile acid conjugates" RELATED [ChEBI:] is_a: CHEBI:36078 [Term] id: CHEBI:36255 name: bile acid glycine conjugate def: "Amide of a bile acid with glycine." [] synonym: "bile acid glycine conjugates" RELATED [ChEBI:] is_a: CHEBI:36249 [Term] id: CHEBI:36252 name: glycochenodeoxycholate alt_id: CHEBI:58664 alt_id: CHEBI:59452 def: "Conjugate base of glycochenodeoxycholic acid." [] synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3730023 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:36274 is_a: CHEBI:36255 [Term] id: CHEBI:23966 name: estrane def: "A steroid fundamental parent that has formula C18H30." [] synonym: "oestrane" RELATED [JCBN:] synonym: "estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "Oestran" RELATED [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-MHJRRCNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3125721 "Beilstein Registry Number" xref: LIPID MAPS:LMST02010000 "LIPID MAPS instance" is_a: CHEBI:35508 [Term] id: CHEBI:20653 name: 5alpha-estrane def: "An estrane that has formula C18H30." [] synonym: "5alpha-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-oestrane" RELATED [JCBN:] synonym: "5alpha-Oestran" RELATED [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-SUMCQTLJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2553600 "Beilstein Registry Number" is_a: CHEBI:23966 [Term] id: CHEBI:20670 name: 5beta-estrane def: "An estrane that has formula C18H30." [] synonym: "5beta-oestrane" RELATED [JCBN:] synonym: "5beta-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Oestran" RELATED [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-ARAZSQDJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2553601 "Beilstein Registry Number" is_a: CHEBI:23966 [Term] id: CHEBI:36412 name: 19-norandrosterone def: "A 17-oxo steroid that has formula C18H28O2." [] synonym: "19-Noreoiandrosterone" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-estran-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Noretiocholanolone" RELATED [ChemIDplus:] synonym: "C18H28O2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOUIARGWRPHDBX-CQZDKXCPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65556-19-6 "CAS Registry Number" xref: Beilstein:3207262 "Beilstein Registry Number" relationship: has_role CHEBI:26619 relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:19168 [Term] id: CHEBI:17263 name: estrone alt_id: CHEBI:4870 alt_id: CHEBI:14220 alt_id: CHEBI:23971 def: "An estrogen that has formula C18H22O2." [] synonym: "follicular hormone" RELATED [NIST Chemistry WebBook:] synonym: "estrone" RELATED INN [DrugBank:] synonym: "oestrone" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "folliculin" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxy-1,3,5(10)-estratrien-17-one" RELATED [KEGG COMPOUND:] synonym: "Estrone" EXACT [KEGG COMPOUND:] synonym: "C18H22O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US1967351 "Patent" xref: ChEMBL:442897 "ChEMBL COMPOUND" xref: DrugBank:DB00655 "DrugBank" xref: Gmelin:542591 "Gmelin Registry Number" xref: NIST Chemistry WebBook:53-16-7 "CAS Registry Number" xref: ChemIDplus:1915077 "Beilstein Registry Number" xref: Wikipedia:Estrone "Wikipedia" xref: ChemIDplus:53-16-7 "CAS Registry Number" xref: Patent:FR1305992 "Patent" xref: KEGG DRUG:D00067 "KEGG DRUG" xref: Patent:US1967350 "Patent" xref: LIPID MAPS:LMST02010004 "LIPID MAPS instance" xref: KEGG COMPOUND:53-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C00468 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:50114 is_a: CHEBI:19168 [Term] id: CHEBI:50692 name: mifepristone alt_id: CHEBI:6934 alt_id: CHEBI:40057 def: "A 3-oxo steroid that has formula C29H35NO2." [] synonym: "11beta-[4-(dimethylamino)phenyl]-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Mifeprex" RELATED BRAND_NAME [DrugBank:] synonym: "RU-486" RELATED [KEGG COMPOUND:] synonym: "Mifegyne" RELATED BRAND_NAME [DrugBank:] synonym: "mifepristona" RELATED INN [ChemIDplus:] synonym: "mifepristonum" RELATED INN [ChemIDplus:] synonym: "Mifepristone" EXACT [KEGG COMPOUND:] synonym: "mifepristone" RELATED INN [ChemIDplus:] synonym: "RU486" RELATED [DrugBank:] synonym: "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE" RELATED [PDBeChem:] synonym: "C29H35NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:812273 "ChEMBL COMPOUND" xref: KEGG DRUG:D00585 "KEGG DRUG" xref: KEGG COMPOUND:C07652 "KEGG COMPOUND" xref: Patent:US4386085 "Patent" xref: KEGG COMPOUND:84371-65-3 "CAS Registry Number" xref: Patent:EP57115 "Patent" xref: ChemIDplus:84371-65-3 "CAS Registry Number" xref: DrugBank:DB00834 "DrugBank" xref: PDBeChem:486 "PDBeChem" relationship: has_role CHEBI:50691 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:23966 [Term] id: CHEBI:26773 name: stigmastane def: "A steroid fundamental parent that has formula C29H52." [] synonym: "stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-LWQAOISPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8170826 "Beilstein Registry Number" xref: LIPID MAPS:LMST01040000 "LIPID MAPS instance" is_a: CHEBI:35508 [Term] id: CHEBI:20658 name: 5alpha-stigmastane def: "A stigmastane that has formula C29H52." [] synonym: "5alpha-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-OWDZWQNUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3204922 "Beilstein Registry Number" is_a: CHEBI:26773 [Term] id: CHEBI:20676 name: 5beta-stigmastane def: "A stigmastane that has formula C29H52." [] synonym: "5beta-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-LKHYOGBDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26773 [Term] id: CHEBI:18575 name: (3beta,24R,24'R)-fucosterol epoxide def: "An epoxide that has formula C29H48O2." [] synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,28R)-24,28-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "C29H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4712006 "Beilstein Registry Number" xref: KEGG COMPOUND:C03910 "KEGG COMPOUND" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:26773 [Term] id: CHEBI:26211 name: poriferastane def: "A steroid fundamental parent that has formula C29H52." [] synonym: "poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-UNOJTMJMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20655 name: 5alpha-poriferastane def: "A poriferastane that has formula C29H52." [] synonym: "5alpha-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-OHWAHKCESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3204921 "Beilstein Registry Number" is_a: CHEBI:26211 [Term] id: CHEBI:20673 name: 5beta-poriferastane def: "A poriferastane that has formula C29H52." [] synonym: "5beta-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-XWEDIQBQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26211 [Term] id: CHEBI:24424 name: gorgostane def: "A steroid fundamental parent that has formula C30H52." [] synonym: "gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-YTJYYLLXSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01060000 "LIPID MAPS instance" is_a: CHEBI:35508 [Term] id: CHEBI:20654 name: 5alpha-gorgostane def: "A gorgostane that has formula C30H52." [] synonym: "5alpha-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-NPISUSDKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24424 [Term] id: CHEBI:20672 name: 5beta-gorgostane def: "A gorgostane that has formula C30H52." [] synonym: "5beta-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-DICBMRKHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24424 [Term] id: CHEBI:35528 name: gonane def: "A steroid fundamental parent that has formula C17H28." [] synonym: "gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@@]1([H])[C@]1([H])CCC3CCCC[C@]3([H])[C@@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-CTBOZYAPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3125524 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:35525 name: 5alpha-gonane def: "A gonane that has formula C17H28." [] synonym: "5alpha-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-YTLBIWTGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35528 [Term] id: CHEBI:35527 name: 5beta-gonane def: "A gonane that has formula C17H28." [] synonym: "5beta-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-ROIMOXLHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35528 [Term] id: CHEBI:24130 name: furostan def: "A steroid fundamental parent that has formula C27H46O." [] synonym: "furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-ACOCQKODSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20671 name: 5beta-furostan def: "A furostan that has formula C27H46O." [] synonym: "5beta-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-HWCWPYSFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24130 [Term] id: CHEBI:35534 name: 5alpha-furostan def: "A furostan that has formula C27H46O." [] synonym: "5alpha-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-IJOMSEEBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:21375 "Beilstein Registry Number" is_a: CHEBI:24130 [Term] id: CHEBI:26745 name: spirostan def: "A steroid fundamental parent that has formula C27H44O2." [] synonym: "spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-LHVCHFHMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20675 name: 5beta-spirostan def: "A spirostan that has formula C27H44O2." [] synonym: "5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-XPCNEENDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26745 [Term] id: CHEBI:26606 name: sapogenin def: "Any of the aglycon moieties of saponins; they may be steroids or triterpenes." [] synonym: "sapogenins" RELATED [ChEBI:] synonym: "sapogenin" EXACT [ChEBI:] is_a: CHEBI:20675 [Term] id: CHEBI:28933 name: (25R)-5beta-spirostan-3beta-ol alt_id: CHEBI:18536 alt_id: CHEBI:9174 def: "A sapogenin that has formula C27H44O3." [] synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "Smilagenin" RELATED [KEGG COMPOUND:] synonym: "(25R)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMBQZIIUCVWOCD-UQHLGXRBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08913 "KEGG COMPOUND" xref: KEGG COMPOUND:126-18-1 "CAS Registry Number" is_a: CHEBI:26606 [Term] id: CHEBI:2513 name: agavoside A def: "A sapogenin glycoside that has formula C33H52O9." [] synonym: "Agavoside A" EXACT [KEGG COMPOUND:] synonym: "(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Agavosid A" RELATED [ChemIDplus:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVCUAFIUMZCPGV-RGIGLGGVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56857-65-9 "CAS Registry Number" xref: ChemIDplus:56857-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C08885 "KEGG COMPOUND" is_a: CHEBI:26605 relationship: has_functional_parent CHEBI:28933 [Term] id: CHEBI:15578 name: (25S)-5beta-spirostan-3beta-ol alt_id: CHEBI:178 alt_id: CHEBI:10854 alt_id: CHEBI:18537 def: "A sapogenin that has formula C27H44O3." [] synonym: "(3beta,5beta,25S)-spirostan-3-ol" RELATED [ChemIDplus:] synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Parigenin" RELATED [ChemIDplus:] synonym: "Sarsasapogenin" RELATED [KEGG COMPOUND:] synonym: "(25S)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMBQZIIUCVWOCD-WWASVFFGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91757 "Beilstein Registry Number" xref: ChEMBL:747382 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03963 "KEGG COMPOUND" xref: KEGG COMPOUND:126-19-2 "CAS Registry Number" xref: ChemIDplus:126-19-2 "CAS Registry Number" is_a: CHEBI:26606 [Term] id: CHEBI:15579 name: (25S)-5beta-spirostan-3beta-yl beta-D-glucoside alt_id: CHEBI:10855 alt_id: CHEBI:18538 alt_id: CHEBI:179 def: "A sterol 3-beta-D-glucoside that has formula C33H54O8." [] synonym: "(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEIIZNXGCIAAL-TXUJEBAWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:99976 "Beilstein Registry Number" xref: KEGG COMPOUND:C04716 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15578 is_a: CHEBI:37424 [Term] id: CHEBI:35370 name: (25R)-5beta-spirostan-1beta,3alpha-diol def: "A sapogenin that has formula C27H44O4." [] synonym: "(25R)-5beta-spirostane-1beta,3alpha-diol" RELATED [ChEBI:] synonym: "(25R)-5beta-spirostan-1beta,3alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCLLSOCDVMFDSK-FQXYYZOXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26606 [Term] id: CHEBI:15574 name: nuatigenin alt_id: CHEBI:18529 alt_id: CHEBI:10850 alt_id: CHEBI:57419 alt_id: CHEBI:7646 alt_id: CHEBI:174 def: "A sapogenin that has formula C27H42O4." [] synonym: "(22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" RELATED [ChEBI:] synonym: "nuatigenin" EXACT [UniProt:] synonym: "Nuatigenin" EXACT [KEGG COMPOUND:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:] synonym: "C27H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NELZMZLNTYWIPD-MLBSDYKWSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01090001 "LIPID MAPS instance" xref: KEGG COMPOUND:6811-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C04715 "KEGG COMPOUND" is_a: CHEBI:26606 [Term] id: CHEBI:15575 name: nuatigenin 3-beta-D-glucopyranoside alt_id: CHEBI:18530 alt_id: CHEBI:57420 alt_id: CHEBI:10851 alt_id: CHEBI:175 def: "A sapogenin glycoside that has formula C33H52O9." [] synonym: "(20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "nuatigenin 3-beta-D-glucopyranoside" EXACT [UniProt:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJEQHVALLZCTGC-HPNIRRCESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04859 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:15574 is_a: CHEBI:26605 [Term] id: CHEBI:26605 name: sapogenin glycoside synonym: "sapogenin glycosides" RELATED [ChEBI:] synonym: "sapogenin glycoside" EXACT [ChEBI:] is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:26606 [Term] id: CHEBI:35535 name: (25R)-5beta-spirostan def: "A 5beta-spirostan that has formula C27H44O2." [] synonym: "(25R)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-TYGTVKRDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90419 "Beilstein Registry Number" is_a: CHEBI:20675 [Term] id: CHEBI:35537 name: (25S)-5beta-spirostan def: "A 5beta-spirostan that has formula C27H44O2." [] synonym: "(25S)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-LTJXREHZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90420 "Beilstein Registry Number" is_a: CHEBI:20675 [Term] id: CHEBI:35538 name: 5alpha-spirostan def: "A spirostan that has formula C27H44O2." [] synonym: "5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-JCKOLVSCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26745 [Term] id: CHEBI:35539 name: (25R)-5alpha-spirostan def: "A 5alpha-spirostan that has formula C27H44O2." [] synonym: "(25R)-5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-PDWAGFGXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90418 "Beilstein Registry Number" is_a: CHEBI:35538 [Term] id: CHEBI:22934 name: bufanolide def: "A steroid lactone that has formula C24H38O2." [] synonym: "bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-YQMMVUDVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 is_a: CHEBI:26766 [Term] id: CHEBI:20661 name: 5beta-bufanolide def: "A bufanolide that has formula C24H38O2." [] synonym: "5beta-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-XBRYSSHXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22934 [Term] id: CHEBI:35540 name: 5alpha-bufanolide def: "A bufanolide that has formula C24H38O2." [] synonym: "5alpha-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-SIEHIEJTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22934 [Term] id: CHEBI:37417 name: scillirosidin def: "A steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position." [] synonym: "6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOJXCEWHLPYBAF-KDVWZPTCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13044137 "PubMed citation" xref: ChemIDplus:507-59-5 "CAS Registry Number" xref: Patent:US5356881 "Patent" xref: Reaxys:65119 "Reaxys Registry Number" xref: LIPID MAPS:LMST01130002 "LIPID MAPS instance" xref: CiteXplore:1168396 "PubMed citation" relationship: has_functional_parent CHEBI:22934 is_a: CHEBI:26766 [Term] id: CHEBI:28332 name: scilliroside alt_id: CHEBI:26609 alt_id: CHEBI:9052 def: "A beta-D-glucoside that has formula C32H44O12." [] synonym: "6beta-acetoxy-3beta-(beta-D-glucopyranosyloxy)-8alpha,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Scillirosidin 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Scilliroside" EXACT [KEGG COMPOUND:] synonym: "C32H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21C)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXLKOUOBYJMHS-QNBHOGDNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C08880 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37417 relationship: has_role CHEBI:33288 is_a: CHEBI:22798 [Term] id: CHEBI:35543 name: cardanolide def: "A steroid lactone that has formula C23H36O2." [] synonym: "cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-OCYOQFCJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 is_a: CHEBI:26766 [Term] id: CHEBI:35541 name: 5alpha-cardanolide def: "A cardanolide that has formula C23H36O2." [] synonym: "5alpha-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-FEUTXHOWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35543 [Term] id: CHEBI:35542 name: 5beta-cardanolide def: "A cardanolide that has formula C23H36O2." [] synonym: "5beta-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-KPSWSRIPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35543 [Term] id: CHEBI:38092 name: cardenolide glycoside alt_id: CHEBI:23035 alt_id: CHEBI:38082 alt_id: CHEBI:38080 def: "Any 3beta-glycosylated cardenolide." [] synonym: "5beta-cardenolide glycoside" RELATED [ChEBI:] synonym: "5alpha-cardenolide glycoside" RELATED [ChEBI:] is_a: CHEBI:35543 is_a: CHEBI:24400 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:59029 name: cardanolide glycoside def: "Any 3beta-glycosylated cardanolide." [] synonym: "cardanolide glycosides" RELATED [ChEBI:] is_a: CHEBI:35543 is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:35542 [Term] id: CHEBI:35662 name: terpenoid fundamental parent synonym: "terpenoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 [Term] id: CHEBI:35707 name: trichothecane def: "A terpenoid fundamental parent that has formula C15H26O." [] synonym: "(2R,7R,9S,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.0(2,7)]dodecane" RELATED [IUPAC:] synonym: "trichothecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]1(C)CCC(C)C[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h10-13H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZGCNPIQWCRGSF-PSHIPCJZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 [Term] id: CHEBI:36506 name: picrasane def: "A terpenoid fundamental parent that has formula C20H34O." [] synonym: "picrasane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTUNHQVVRTGNO-XYQAPHKRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35662 [Term] id: CHEBI:36548 name: podocarpane def: "A terpenoid fundamental parent that has formula C17H30." [] synonym: "podocarpane" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,4bS,8aR,10aS)-1,1,4a-trimethyltetradecahydrophenanthrene" RELATED [IUPAC:] synonym: "C17H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEWMDAWVOVKZEQ-WBTNSWJXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2430453 "Beilstein Registry Number" is_a: CHEBI:35662 [Term] id: CHEBI:35794 name: tetrapyrrole fundamental parent synonym: "tetrapyrrole fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:26932 [Term] id: CHEBI:8337 name: porphyrin def: "A tetrapyrrole fundamental parent that has formula C20H14N4." [] synonym: "porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "21H,23H-Porphin" RELATED [NIST Chemistry WebBook:] synonym: "porphine" RELATED [ChemIDplus:] synonym: "21H,23H-porphine" RELATED [NIST Chemistry WebBook:] synonym: "Porphyrin" EXACT [KEGG COMPOUND:] synonym: "C20H14N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H14N4" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCAIXNGYQCCAL-CEVVSZFKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:101-60-0 "CAS Registry Number" xref: Gmelin:205920 "Gmelin Registry Number" xref: Beilstein:1222991 "Beilstein Registry Number" xref: Beilstein:622855 "Beilstein Registry Number" xref: NIST Chemistry WebBook:101-60-0 "CAS Registry Number" xref: Beilstein:36080 "Beilstein Registry Number" xref: KEGG COMPOUND:C05113 "KEGG COMPOUND" xref: ChemIDplus:101-60-0 "CAS Registry Number" is_a: CHEBI:26214 is_a: CHEBI:35794 [Term] id: CHEBI:33221 name: corrin def: "A tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12." [] synonym: "corrine" RELATED [IUPAC:] synonym: "Korrin" RELATED [ChEBI:] synonym: "corrin" EXACT IUPAC_NAME [IUPAC:] synonym: "corrina" RELATED [IUPAC:] synonym: "Crn" RELATED [CBN:] synonym: "C19H22N4" RELATED FORMULA [ChEBI:] synonym: "C1C\\C2=C\\C3=N\\C(CC3)=C/C3=N/C(CC3)=C\\C3=NC(CC3)C1N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=WUPRCGRRQUZFAB-DEGKJRJSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:576248 "Beilstein Registry Number" xref: ChemIDplus:262-76-0 "CAS Registry Number" xref: Reaxys:576248 "Reaxys Registry Number" xref: Wikipedia:Corrin "Wikipedia" is_a: CHEBI:23392 is_a: CHEBI:35794 [Term] id: CHEBI:35799 name: bilin synonym: "Bilin" EXACT [ChEBI:] synonym: "bilin" EXACT [JCBN:] synonym: "biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilatriene" RELATED [ChEBI:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35794 is_a: CHEBI:22869 [Term] id: CHEBI:35797 name: 21H-bilin def: "A bilin that has formula C19H14N4." [] synonym: "21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "21H-Bilin" EXACT [ChEBI:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=CC2=NC(C=C2)=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSRNSXLYBWBIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35799 [Term] id: CHEBI:35798 name: 22H-bilin def: "A bilin that has formula C19H14N4." [] synonym: "22H-Bilin" EXACT [ChEBI:] synonym: "22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPRBOEHFGAHFGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35799 [Term] id: CHEBI:34921 name: phthalocyanine def: "A tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen." [] synonym: "Phthalocyanin" RELATED [ChEBI:] synonym: "ftalocianina" RELATED [ChEBI:] synonym: "Phthalocyanine" EXACT [KEGG COMPOUND:] synonym: "phthalocyanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalozyanin" RELATED [ChEBI:] synonym: "29H,31H-Phthalocyanine" RELATED [KEGG COMPOUND:] synonym: "Pigment blue 16" RELATED [KEGG COMPOUND:] synonym: "C32H18N8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQIEDJGQAUEQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:574-93-6 "CAS Registry Number" xref: Beilstein:378323 "Beilstein Registry Number" xref: Wikipedia:Phthalocyanine "Wikipedia" xref: ChEMBL:530334 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14077 "KEGG COMPOUND" xref: Gmelin:100183 "Gmelin Registry Number" xref: Reaxys:378323 "Reaxys Registry Number" xref: NIST Chemistry WebBook:574-93-6 "CAS Registry Number" xref: KEGG COMPOUND:574-93-6 "CAS Registry Number" is_a: CHEBI:35794 is_a: CHEBI:51580 [Term] id: CHEBI:26213 name: porphyrinogen def: "A calixpyrrole that has formula C20H20N4." [] synonym: "porphyrinogen" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "calix[4]pyrrole" RELATED [ChEBI:] synonym: "C20H20N4" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VCRBUDCZLSQJPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7545460 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:36321 is_a: CHEBI:51388 [Term] id: CHEBI:36303 name: chlorin def: "A tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin." [] synonym: "chlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydro-21H,23H-porphine" RELATED [ChemIDplus:] synonym: "C20H16N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=SURLGNKAQXKNSP-DBLYXWCISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:309943 "Reaxys Registry Number" xref: Wikipedia:Chlorin "Wikipedia" xref: ChemIDplus:2683-84-3 "CAS Registry Number" xref: Beilstein:309943 "Beilstein Registry Number" xref: Beilstein:1224199 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:33910 [Term] id: CHEBI:36304 name: bacteriochlorin def: "A tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another." [] synonym: "bacteriochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,17,18-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=BHPNXACHQYJJJS-CEVVSZFKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2683-78-5 "CAS Registry Number" xref: Reaxys:1163146 "Reaxys Registry Number" xref: Beilstein:1163146 "Beilstein Registry Number" xref: Gmelin:1747681 "Gmelin Registry Number" xref: Beilstein:6741871 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:52581 [Term] id: CHEBI:33222 name: corrole def: "A tetrapyrrole fundamental parent that is the octadehydro drivative of corrin." [] synonym: "corrole" EXACT [CBN:] synonym: "octadehydrocorrin" RELATED [CBN:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNARWYQOUZXDY-MXCYJBDUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1150134 "Reaxys Registry Number" xref: Reaxys:14648833 "Reaxys Registry Number" xref: Beilstein:1150134 "Beilstein Registry Number" is_a: CHEBI:23393 is_a: CHEBI:35794 [Term] id: CHEBI:36305 name: bilane def: "A linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5." [] synonym: "tetrapyrrolotrismethane" RELATED [ChEBI:] synonym: "5,10,15,22,23,24-hexahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilinogen" RELATED [JCBN:] synonym: "bilane" EXACT [JCBN:] synonym: "C19H20N4" RELATED FORMULA [ChEBI:] synonym: "C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AXMKEYXDFDKKIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8008279 "Reaxys Registry Number" xref: Beilstein:8008279 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:22866 [Term] id: CHEBI:52583 name: isobacteriochlorin def: "A member of the isobacteriochlorins that has formula C20H18N4." [] synonym: "2,3,7,8-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "isobacteriochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=FWBFDXIBOYYUPH-DBLYXWCISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:320115 "Beilstein Registry Number" xref: Beilstein:1164153 "Beilstein Registry Number" is_a: CHEBI:52582 is_a: CHEBI:35794 [Term] id: CHEBI:35991 name: penam def: "Compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom." [] synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one" RELATED [IUPAC:] synonym: "clavam" RELATED [ChEBI:] synonym: "penam" EXACT IUPAC_NAME [IUPAC:] synonym: "clavams" RELATED [ChEBI:] synonym: "C5H7NOS" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1CCS2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSHJJCPTKWSMRR-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4374479 "Beilstein Registry Number" xref: Wikipedia:Clavam "Wikipedia" is_a: CHEBI:35507 is_a: CHEBI:35992 [Term] id: CHEBI:35994 name: penem def: "An organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems." [] synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "2,3-didehydropenam" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1C=CS2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHXMXAQDOUCLDN-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35991 is_a: CHEBI:35996 [Term] id: CHEBI:35993 name: cepham def: "An organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams." [] synonym: "cepham" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one" RELATED [IUPAC:] synonym: "C6H9NOS" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1CCCS2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHTOIDKCEPKVCM-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:13265235 "Reaxys Registry Number" is_a: CHEBI:35507 is_a: CHEBI:35995 is_a: CHEBI:38419 [Term] id: CHEBI:36095 name: flavonoid fundamental parent synonym: "flavonoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:47916 [Term] id: CHEBI:36121 name: flavylium def: "A flavonoid fundamental parent that has formula C15H11O." [] synonym: "flavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylchromenylium" RELATED [IUPAC:] synonym: "C15H11O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc2ccccc2[o+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1426787 "Beilstein Registry Number" is_a: CHEBI:36095 relationship: has_parent_hydride CHEBI:36114 [Term] id: CHEBI:38671 name: flavanoid fundamental parent synonym: "flavanoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:38672 [Term] id: CHEBI:36099 name: neoflavan def: "A neoflavanoid that has formula C15H14O." [] synonym: "neoflavan" EXACT [IUPAC:] synonym: "4-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1CC(c2ccccc2)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFEQKJXHQOTTKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:154168 "Beilstein Registry Number" is_a: CHEBI:38671 is_a: CHEBI:62744 [Term] id: CHEBI:38740 name: isoflavan alt_id: CHEBI:24891 alt_id: CHEBI:36098 def: "A flavanoid fundamental parent that has formula C15H14O." [] synonym: "3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "isoflavan" EXACT [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2CC1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:152871 "Beilstein Registry Number" is_a: CHEBI:38671 is_a: CHEBI:38673 [Term] id: CHEBI:36101 name: (R)-isoflavan def: "An isoflavan that has formula C15H14O." [] synonym: "(3R)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7250036 "Beilstein Registry Number" is_a: CHEBI:38740 relationship: is_enantiomer_of CHEBI:36100 [Term] id: CHEBI:36100 name: (S)-isoflavan def: "An isoflavan that has formula C15H14O." [] synonym: "(3S)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1426524 "Beilstein Registry Number" is_a: CHEBI:38740 relationship: is_enantiomer_of CHEBI:36101 [Term] id: CHEBI:38691 name: flavan alt_id: CHEBI:36097 alt_id: CHEBI:24039 def: "A flavanoid fundamental parent that has formula C15H14O." [] synonym: "2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "2-Phenylchroman" RELATED [ChemIDplus:] synonym: "flavan" EXACT [NIST Chemistry WebBook:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2OC1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:563604 "ChEMBL COMPOUND" xref: ChemIDplus:494-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:494-12-2 "CAS Registry Number" xref: Beilstein:383899 "Beilstein Registry Number" is_a: CHEBI:38671 is_a: CHEBI:38672 [Term] id: CHEBI:36102 name: (2R)-flavan def: "A flavan that has formula C15H14O." [] synonym: "(2R)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38691 relationship: is_enantiomer_of CHEBI:36103 [Term] id: CHEBI:36105 name: (2R)-flavanone def: "A flavanone that has formula C15H12O2." [] synonym: "(2R)-2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED [ChEBI:] synonym: "C15H12O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C[C@@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5379357 "Beilstein Registry Number" xref: Beilstein:85289 "Beilstein Registry Number" is_a: CHEBI:5070 relationship: is_enantiomer_of CHEBI:15606 relationship: has_parent_hydride CHEBI:36102 [Term] id: CHEBI:48020 name: (2R)-7-hydroxyflavanone def: "A 7-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2R)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1288738 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36105 is_a: CHEBI:34483 relationship: is_enantiomer_of CHEBI:41888 [Term] id: CHEBI:36103 name: (2S)-flavan def: "A flavan that has formula C15H14O." [] synonym: "(2S)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8683796 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12020000 "LIPID MAPS instance" xref: Beilstein:6921727 "Beilstein Registry Number" is_a: CHEBI:38691 relationship: is_enantiomer_of CHEBI:36102 [Term] id: CHEBI:15606 name: (2S)-flavanone alt_id: CHEBI:18547 alt_id: CHEBI:188 alt_id: CHEBI:10868 alt_id: CHEBI:18549 def: "A flavanone that has formula C15H12O2." [] synonym: "(2S)-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-Flavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5379356 "Beilstein Registry Number" xref: Beilstein:85288 "Beilstein Registry Number" xref: KEGG COMPOUND:C02099 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:36105 relationship: has_parent_hydride CHEBI:36103 is_a: CHEBI:5070 [Term] id: CHEBI:41888 name: (2S)-7-hydroxyflavanone def: "A 7-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-HYDROXY-2-PHENYL-CHROMAN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DDC "PDBeChem" xref: Beilstein:7134185 "Beilstein Registry Number" xref: ChEMBL:522950 "ChEMBL COMPOUND" is_a: CHEBI:34483 relationship: has_functional_parent CHEBI:15606 relationship: is_enantiomer_of CHEBI:48020 [Term] id: CHEBI:5070 name: flavanone def: "A flavanoid that consists of flavan bearing an oxo substituent at position 4." [] synonym: "2-phenylchroman-4-one" RELATED [ChEBI:] synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroflavone" RELATED [KEGG COMPOUND:] synonym: "2-phenyl-4-chromanone" RELATED [NIST Chemistry WebBook:] synonym: "Flavanone" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC(Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:85290 "Beilstein Registry Number" xref: KEGG COMPOUND:487-26-3 "CAS Registry Number" xref: ChemIDplus:487-26-3 "CAS Registry Number" xref: ChEMBL:106284 "ChEMBL COMPOUND" xref: Beilstein:183227 "Beilstein Registry Number" xref: KEGG COMPOUND:C00766 "KEGG COMPOUND" xref: NIST Chemistry WebBook:487-26-3 "CAS Registry Number" xref: Reaxys:85290 "Reaxys Registry Number" is_a: CHEBI:28863 relationship: has_parent_hydride CHEBI:38691 [Term] id: CHEBI:35552 name: heterocyclic organic fundamental parent synonym: "heterocyclic organic fundamental parents" RELATED [ChEBI:] synonym: "organic heterocyclic fundamental parents" RELATED [ChEBI:] synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "heterocyclic fundamental parent" RELATED [ChEBI:] is_a: CHEBI:33245 [Term] id: CHEBI:35571 name: mancude organic heterocyclic parent synonym: "mancude-ring organic heterocyclic parents" RELATED [ChEBI:] synonym: "mancude organic heterocyclic parents" RELATED [ChEBI:] is_a: CHEBI:35573 is_a: CHEBI:35552 [Term] id: CHEBI:35555 name: mancude organic heteromonocyclic parent synonym: "mancude organic heteromonocyclic parents" RELATED [ChEBI:] synonym: "mancude-ring organic heteromonocyclic parents" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:35571 [Term] id: CHEBI:16069 name: 1H-imidazole alt_id: CHEBI:24772 alt_id: CHEBI:5872 def: "Imidazole tautomer which has the migrating hydrogen at position 1." [] synonym: "1,3-diaza-2,4-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-vinyleneformamidine" RELATED [NIST Chemistry WebBook:] synonym: "imidazole" RELATED [IUPAC:] synonym: "iminazole" RELATED [ChemIDplus:] synonym: "Imidazol" RELATED [ChEBI:] synonym: "N,N'-1,2-ethenediylmethanimidamide" RELATED [NIST Chemistry WebBook:] synonym: "Him" RELATED [IUPAC:] synonym: "miazole" RELATED [ChemIDplus:] synonym: "pyrro[b]monazole" RELATED [ChemIDplus:] synonym: "1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "IMD" RELATED [ChemIDplus:] synonym: "1,3-diazole" RELATED [ChEBI:] synonym: "Glyoxaline" RELATED [KEGG COMPOUND:] synonym: "Imidazole" RELATED [KEGG COMPOUND:] synonym: "1,3-Diazole" RELATED [KEGG COMPOUND:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103853 "Beilstein Registry Number" xref: ChemIDplus:288-32-4 "CAS Registry Number" xref: Gmelin:1417 "Gmelin Registry Number" xref: ChEMBL:113355 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:288-32-4 "CAS Registry Number" xref: Patent:US3255200 "Patent" xref: KEGG COMPOUND:288-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01589 "KEGG COMPOUND" is_a: CHEBI:35555 is_a: CHEBI:38179 relationship: is_conjugate_acid_of CHEBI:30366 relationship: is_conjugate_base_of CHEBI:50059 is_a: CHEBI:14434 relationship: is_tautomer_of CHEBI:51802 is_a: CHEBI:24780 [Term] id: CHEBI:50052 name: imidazolyl group synonym: "1H-imidazolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16069 is_a: CHEBI:51745 [Term] id: CHEBI:50053 name: imidazol-1-yl group synonym: "1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-imidazolyl group" RELATED [ChEBI:] synonym: "N-imidazole group" RELATED [ChEBI:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50054 name: imidazol-2-yl group synonym: "1H-imidazol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50055 name: imidazol-5-yl group synonym: "1H-imidazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50056 name: imidazol-4-yl group synonym: "1H-imidazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:35556 name: pyrrole def: "A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers." [] synonym: "pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26455 is_a: CHEBI:38179 [Term] id: CHEBI:19203 name: 1H-pyrrole def: "A tautomer of pyrrole that has the double bonds at positions 2 and 4." [] synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus:] synonym: "monopyrrole" RELATED [ChemIDplus:] synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "divinylenimine" RELATED [NIST Chemistry WebBook:] synonym: "divinyleneimine" RELATED [ChemIDplus:] synonym: "pyrrole" RELATED [ChemIDplus:] synonym: "imidole" RELATED [ChemIDplus:] synonym: "Pyrrol" RELATED [NIST Chemistry WebBook:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "c1cc[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1159 "Beilstein Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: ChEMBL:116269 "ChEMBL COMPOUND" xref: ChemIDplus:109-97-7 "CAS Registry Number" xref: Gmelin:1705 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-97-7 "CAS Registry Number" is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35558 relationship: is_tautomer_of CHEBI:35557 [Term] id: CHEBI:51424 name: 1H-pyrrolediyl group synonym: "1H-pyrrolediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 relationship: is_substituent_group_from CHEBI:19203 [Term] id: CHEBI:51425 name: pyrrole-2,5-diyl group synonym: "1H-pyrrole-2,5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51424 [Term] id: CHEBI:51388 name: calixpyrrole def: "A macrocycle composed of pyrrole-2,5-diyl groups linked by methylene groups. The number of pyrrole-2,5-diyl units in the macrocycle is denoted by the \"n\" in calix[n]pyrrole name." [] synonym: "calix[n]pyrrole" RELATED [ChEBI:] synonym: "calix[n]pyrroles" RELATED [ChEBI:] synonym: "calixpyrroles" RELATED [ChEBI:] is_a: CHEBI:51389 relationship: has_part CHEBI:51425 [Term] id: CHEBI:51391 name: calix[6]pyrrole def: "A calixpyrrole that has formula C30H30N6." [] synonym: "31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H30N6" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc(Cc7ccc1[nH]7)[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPZNEJMSDXKLNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51388 [Term] id: CHEBI:51393 name: meso-dodecamethylcalix[6]pyrrole def: "A substituted calixpyrrole that has formula C42H54N6." [] synonym: "2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H54N6" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H54N6/c1-37(2)25-13-15-27(43-25)38(3,4)29-17-19-31(45-29)40(7,8)33-21-23-35(47-33)42(11,12)36-24-22-34(48-36)41(9,10)32-20-18-30(46-32)39(5,6)28-16-14-26(37)44-28/h13-24,43-48H,1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GVMQSTYLYYBMCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8666688 "Beilstein Registry Number" is_a: CHEBI:51392 relationship: has_parent_hydride CHEBI:51391 [Term] id: CHEBI:51395 name: calix[5]pyrrole def: "A calixpyrrole that has formula C25H25N5." [] synonym: "26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N5" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10,26-30H,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAVTUVNWIBPJKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51388 [Term] id: CHEBI:51394 name: beta-decafluoro-meso-decamethylcalix[5]pyrrole def: "A substituted calixpyrrole that has formula C35H35F10N5." [] synonym: "4,5,9,10,14,15,19,20,24,25-decafluoro-2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35F10N5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c1c(F)c2F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35F10N5/c1-31(2)21-11(36)13(38)23(46-21)32(3,4)25-15(40)17(42)27(48-25)34(7,8)29-19(44)20(45)30(50-29)35(9,10)28-18(43)16(41)26(49-28)33(5,6)24-14(39)12(37)22(31)47-24/h46-50H,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJRVKYBCGFVFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8891320 "Beilstein Registry Number" is_a: CHEBI:51392 relationship: has_parent_hydride CHEBI:51395 [Term] id: CHEBI:51390 name: meso-decamethylcalix[5]pyrrole def: "A substituted calixpyrrole that has formula C35H45N5." [] synonym: "2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H45N5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PIWWNKNNHBQHEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9238703 "Beilstein Registry Number" is_a: CHEBI:51392 relationship: has_parent_hydride CHEBI:51395 [Term] id: CHEBI:51426 name: pyrrole-3,4-diyl group synonym: "1H-pyrrole-3,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51424 [Term] id: CHEBI:35557 name: 3H-pyrrole def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4." [] synonym: "3H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "C1C=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VXIKDBJPBRMXBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35558 relationship: is_tautomer_of CHEBI:19203 [Term] id: CHEBI:35558 name: 2H-pyrrole def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3." [] synonym: "2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZIBVTUXIVIFGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1633591 "Beilstein Registry Number" is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35557 relationship: is_tautomer_of CHEBI:19203 [Term] id: CHEBI:51647 name: pyrrolyl group def: "A group derived from pyrrole by removal of a hydrogen atom." [] synonym: "1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35556 is_a: CHEBI:51745 [Term] id: CHEBI:51648 name: 2-pyrrolyl group synonym: "2-pyrrolyl" RELATED [IUPAC:] synonym: "1H-pyrrol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51647 [Term] id: CHEBI:51651 name: 1-pyrrolyl group synonym: "-NC4H4" RELATED [ChEBI:] synonym: "N-pyrrole group" RELATED [ChEBI:] synonym: "1-pyrrolyl" RELATED [IUPAC:] synonym: "N-pyrrolyl group" RELATED [ChEBI:] synonym: "1H-pyrrol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51647 [Term] id: CHEBI:51649 name: 3-pyrrolyl group synonym: "H-pyrrol-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-pyrrolyl" RELATED [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51647 [Term] id: CHEBI:51748 name: eta(5)-pyrrolyl group synonym: "eta(5)-1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-azacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51747 is_a: CHEBI:51647 [Term] id: CHEBI:16227 name: pyridine alt_id: CHEBI:8662 alt_id: CHEBI:26415 alt_id: CHEBI:14974 def: "The parent compound of the pyridines, comprising a benzene core in which one -CH group is replaced by a nitrogen atom." [] synonym: "pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "py" RELATED [IUPAC:] synonym: "Pyridine" EXACT [KEGG COMPOUND:] synonym: "Azabenzene" RELATED [KEGG COMPOUND:] synonym: "C5H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-86-1 "CAS Registry Number" xref: Reaxys:103233 "Reaxys Registry Number" xref: ChEMBL:113349 "ChEMBL COMPOUND" xref: Gmelin:1996 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-86-1 "CAS Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: Beilstein:103233 "Beilstein Registry Number" xref: KEGG COMPOUND:C00747 "KEGG COMPOUND" xref: KEGG COMPOUND:110-86-1 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:50893 is_a: CHEBI:26421 [Term] id: CHEBI:35559 name: furan alt_id: CHEBI:34767 alt_id: CHEBI:30855 def: "A monocyclic heteroarene that has formula C4H4O." [] synonym: "Furan" EXACT [KEGG COMPOUND:] synonym: "furan" EXACT IUPAC_NAME [IUPAC:] synonym: "oxole" RELATED [NIST Chemistry WebBook:] synonym: "furane" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116512 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:110-00-9 "CAS Registry Number" xref: Beilstein:103221 "Beilstein Registry Number" xref: Gmelin:25716 "Gmelin Registry Number" xref: ChemIDplus:110-00-9 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:24129 is_a: CHEBI:38179 [Term] id: CHEBI:24131 name: furyl group synonym: "furanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35559 is_a: CHEBI:51745 [Term] id: CHEBI:19586 name: 2-furyl group synonym: "2-furyl" RELATED [IUPAC:] synonym: "furan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-furanyl" RELATED [ChEBI:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24131 [Term] id: CHEBI:20025 name: 3-furyl group synonym: "3-furanyl" RELATED [ChEBI:] synonym: "furan-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-furyl" RELATED [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24131 [Term] id: CHEBI:51427 name: furandiyl group synonym: "furandiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 relationship: is_substituent_group_from CHEBI:35559 [Term] id: CHEBI:51428 name: furan-2,5-diyl group synonym: "furan-2,5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:51427 [Term] id: CHEBI:51404 name: calixfuran def: "A macrocycle composed of furan-2,5-diyl groups linked by methylene groups. The number of furan-2,5-diyl units in the macrocycle is denoted by the \"n\" in calix[n]furan name." [] synonym: "calix[n]furans" RELATED [ChEBI:] synonym: "calix[n]furan" RELATED [ChEBI:] is_a: CHEBI:51405 relationship: has_part CHEBI:51428 [Term] id: CHEBI:51406 name: calix[5]furan def: "A calixfuran that has formula C25H20O5." [] synonym: "26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H20O5" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1o6)o5)o4)o3)o2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H20O5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10H,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBHWNHCXSQNAKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6353579 "Beilstein Registry Number" is_a: CHEBI:51404 [Term] id: CHEBI:51409 name: beta-decaethylcalix[5]furan def: "A substituted calixfuran that has formula C45H60O5." [] synonym: "4,5,9,10,14,15,19,20,24,25-decaethyl-26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H60O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60O5/c1-11-26-27(12-2)37-22-39-30(15-5)31(16-6)41(48-39)24-43-34(19-9)35(20-10)45(50-43)25-44-33(18-8)32(17-7)42(49-44)23-40-29(14-4)28(13-3)38(47-40)21-36(26)46-37/h11-25H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZNHBLUOGSJBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6626908 "Beilstein Registry Number" is_a: CHEBI:51408 relationship: has_parent_hydride CHEBI:51406 [Term] id: CHEBI:51407 name: calix[4]furan def: "A calixfuran that has formula C20H16O4." [] synonym: "21,22,23,24-tetraoxaporphyrinogen" RELATED [ChEBI:] synonym: "21,22,23,24-tetraoxapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),3,5,8,10,13,15,18-octaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16O4" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1o5)o4)o3)o2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16O4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFSWIAPTBBGRDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5767473 "Beilstein Registry Number" is_a: CHEBI:51404 [Term] id: CHEBI:51429 name: furan-3,4-diyl group synonym: "furan-3,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:51427 [Term] id: CHEBI:30857 name: selenophene def: "A five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes." [] synonym: "selenophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4Se" RELATED FORMULA [ChEBI:] synonym: "c1cc[se]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103223 "Beilstein Registry Number" xref: Reaxys:103223 "Reaxys Registry Number" xref: Gmelin:100994 "Gmelin Registry Number" xref: ChemIDplus:288-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:288-05-1 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38416 [Term] id: CHEBI:30858 name: tellurophene def: "A five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes." [] synonym: "tellurophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4Te" RELATED FORMULA [ChEBI:] synonym: "c1cc[te]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=TULWUZJYDBGXMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647889 "Gmelin Registry Number" xref: Reaxys:103225 "Reaxys Registry Number" xref: ChemIDplus:288-08-4 "CAS Registry Number" xref: NIST Chemistry WebBook:288-08-4 "CAS Registry Number" xref: Beilstein:103225 "Beilstein Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38415 [Term] id: CHEBI:30856 name: thiophene def: "A monocyclic heteroarene that has formula C4H4S." [] synonym: "thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "thiofuran" RELATED [NIST Chemistry WebBook:] synonym: "Thiophen" RELATED [NIST Chemistry WebBook:] synonym: "C4H4S" RELATED FORMULA [ChEBI:] synonym: "c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-02-1 "CAS Registry Number" xref: Gmelin:26113 "Gmelin Registry Number" xref: ChEMBL:116214 "ChEMBL COMPOUND" xref: ChemIDplus:110-02-1 "CAS Registry Number" xref: Beilstein:103222 "Beilstein Registry Number" is_a: CHEBI:35555 is_a: CHEBI:26961 is_a: CHEBI:38179 [Term] id: CHEBI:36603 name: thiophene oxide def: "A cyclic heterone that has formula C4H4OS." [] synonym: "thiophene 1-oxide" RELATED [IUPAC:] synonym: "thiophene oxide" EXACT [IUPAC:] synonym: "lambda(4)-thiophen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4OS" RELATED FORMULA [ChEBI:] synonym: "O=s1cccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LWRYDHOHXNQTSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1236530 "Beilstein Registry Number" is_a: CHEBI:36600 relationship: has_functional_parent CHEBI:30856 [Term] id: CHEBI:37991 name: thienyl group synonym: "thiophenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thienyl" RELATED [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30856 is_a: CHEBI:51745 [Term] id: CHEBI:35849 name: 2-thienyl group synonym: "thiophen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-yl" RELATED [ChEBI:] synonym: "2-thienyl" RELATED [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37991 [Term] id: CHEBI:37992 name: 3-thienyl group synonym: "thiophene-3-yl" RELATED [ChEBI:] synonym: "thiophen-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-thienyl" RELATED [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37991 [Term] id: CHEBI:35594 name: pyran synonym: "pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26407 [Term] id: CHEBI:35592 name: 2H-pyran def: "A pyran that has formula C5H6O." [] synonym: "2H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "C1OC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGADZUXDNSDTHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3535541 "Beilstein Registry Number" is_a: CHEBI:35594 relationship: is_tautomer_of CHEBI:35593 [Term] id: CHEBI:35593 name: 4H-pyran def: "A pyran that has formula C5H6O." [] synonym: "4H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "C1C=COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUWJENAYHTDQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1421312 "Beilstein Registry Number" xref: NIST Chemistry WebBook:289-65-6 "CAS Registry Number" is_a: CHEBI:35594 relationship: is_tautomer_of CHEBI:35592 [Term] id: CHEBI:35595 name: isoxazole def: "A member of the isoxazoles that has formula C3H3NO." [] synonym: "1-oxa-2-azacyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "isoxazole" EXACT [ChemIDplus:] synonym: "1,2-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "isooxazole" RELATED [NIST Chemistry WebBook:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "c1cnoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1041679 "Gmelin Registry Number" xref: ChemIDplus:288-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:288-14-2 "CAS Registry Number" xref: ChEMBL:112528 "ChEMBL COMPOUND" xref: Beilstein:103773 "Beilstein Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:55373 [Term] id: CHEBI:35597 name: 1,3-oxazole def: "A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3." [] synonym: "1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "oxazole" RELATED [ChemIDplus:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "c1cocn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:288-42-6 "CAS Registry Number" xref: Gmelin:485850 "Gmelin Registry Number" xref: Beilstein:103851 "Beilstein Registry Number" xref: Reaxys:103851 "Reaxys Registry Number" xref: NIST Chemistry WebBook:288-42-6 "CAS Registry Number" xref: Wikipedia:Oxazole "Wikipedia" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:46812 [Term] id: CHEBI:35598 name: tetrazole synonym: "tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27988-97-2 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:35689 is_a: CHEBI:38179 is_a: CHEBI:50893 [Term] id: CHEBI:33193 name: 1H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraazacyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1790 "Gmelin Registry Number" xref: ChemIDplus:288-94-8 "CAS Registry Number" xref: NIST Chemistry WebBook:288-94-8 "CAS Registry Number" xref: Beilstein:105799 "Beilstein Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33194 relationship: is_tautomer_of CHEBI:35599 is_a: CHEBI:64708 [Term] id: CHEBI:33194 name: 2H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "2H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "c1nn[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100043-29-6 "CAS Registry Number" xref: Gmelin:1996628 "Gmelin Registry Number" xref: Beilstein:506742 "Beilstein Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33193 relationship: is_tautomer_of CHEBI:35599 is_a: CHEBI:64708 [Term] id: CHEBI:35599 name: 5H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "5H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "C1N=NN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFRRALWXTFSAEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209499 "Beilstein Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33193 relationship: is_tautomer_of CHEBI:33194 is_a: CHEBI:64708 [Term] id: CHEBI:43732 name: thiazole alt_id: CHEBI:43728 alt_id: CHEBI:30637 def: "A monocyclic heteroarene that has formula C3H3NS." [] synonym: "THIAZOLE" EXACT [PDBeChem:] synonym: "1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "tz" RELATED [IUPAC:] synonym: "thiazole" EXACT [IUPAC:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "c1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116435 "ChEMBL COMPOUND" xref: PDBeChem:LOM "PDBeChem" xref: Gmelin:2172 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-47-1 "CAS Registry Number" xref: ChemIDplus:288-47-1 "CAS Registry Number" xref: Beilstein:103852 "Beilstein Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38418 is_a: CHEBI:38179 [Term] id: CHEBI:35600 name: isothiazole def: "A 1,2-thiazole that has formula C3H3NS." [] synonym: "1,2-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiazole" EXACT [NIST Chemistry WebBook:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "c1cnsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLTPDFXIESTBQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:636385 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-16-4 "CAS Registry Number" xref: Beilstein:103774 "Beilstein Registry Number" xref: ChemIDplus:288-16-4 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:48902 [Term] id: CHEBI:36120 name: pyrylium def: "A member of the pyryliums that has formula C5H5O." [] synonym: "pyrylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O" RELATED FORMULA [ChEBI:] synonym: "c1cc[o+]cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVIICGIFSIBFOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1421881 "Beilstein Registry Number" xref: Gmelin:558560 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:59657 [Term] id: CHEBI:37177 name: arsole def: "Any tautomer of the cyclic organoarsenic chemical compound with formula C4H5As, whose structure is isoelectronic to that of pyrrole except that an As atom is substituted for N." [] synonym: "arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:287-77-4 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38414 [Term] id: CHEBI:33131 name: 1H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 2 and 4." [] synonym: "1H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "[AsH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=NXHAKHHKDBVHPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37179 relationship: is_tautomer_of CHEBI:37178 [Term] id: CHEBI:37178 name: 2H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 3." [] synonym: "2H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=[As]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSEACDQJKJPNJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37179 relationship: is_tautomer_of CHEBI:33131 [Term] id: CHEBI:37179 name: 3H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 4." [] synonym: "3H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "C1C=C[As]=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WOPPANRSKRFKTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37178 relationship: is_tautomer_of CHEBI:33131 [Term] id: CHEBI:38056 name: triazine def: "Any of three isomers generated by replacing three of the carbon atoms of benzene with nitrogen atoms." [] synonym: "triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Triazin" RELATED [ChEBI:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:38102 is_a: CHEBI:38179 is_a: CHEBI:50893 [Term] id: CHEBI:30259 name: 1,3,5-triazine def: "A triazine that has formula C3H3N3." [] synonym: "sym-triazine" RELATED [NIST Chemistry WebBook:] synonym: "s-triazine" RELATED [ChemIDplus:] synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:290-87-9 "CAS Registry Number" xref: Gmelin:1813 "Gmelin Registry Number" xref: Beilstein:104790 "Beilstein Registry Number" xref: ChEMBL:116176 "ChEMBL COMPOUND" xref: ChemIDplus:290-87-9 "CAS Registry Number" is_a: CHEBI:38056 is_a: CHEBI:26588 [Term] id: CHEBI:38057 name: 1,2,4-triazine def: "A triazine that has formula C3H3N3." [] synonym: "as-triazine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cnncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYADHXFMURLYQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:290-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:290-38-0 "CAS Registry Number" xref: Beilstein:741944 "Beilstein Registry Number" is_a: CHEBI:38056 is_a: CHEBI:39410 [Term] id: CHEBI:38058 name: 1,2,3-triazine def: "A triazine that has formula C3H3N3." [] synonym: "1,2,3-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-triazabenzene" RELATED [ChemIDplus:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cnnnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYEUMXHLPRZUAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:289-96-3 "CAS Registry Number" xref: Beilstein:741943 "Beilstein Registry Number" xref: NIST Chemistry WebBook:289-96-3 "CAS Registry Number" is_a: CHEBI:38056 [Term] id: CHEBI:14973 name: pyrazole def: "Five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2; or any of its derivatives." [] synonym: "pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrazol" RELATED [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26410 is_a: CHEBI:38179 [Term] id: CHEBI:38595 name: 3H-pyrazole def: "A pyrazole that has formula C3H4N2." [] synonym: "3H-Pyrazol" RELATED [ChEBI:] synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "C1C=CN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEPVUMBLJVOEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:506329 "Beilstein Registry Number" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:17241 relationship: is_tautomer_of CHEBI:38599 [Term] id: CHEBI:17241 name: 1H-pyrazole alt_id: CHEBI:8658 alt_id: CHEBI:45151 alt_id: CHEBI:26408 def: "A pyrazole that has formula C3H4N2." [] synonym: "1H-Pyrazol" RELATED [ChEBI:] synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Hpz" RELATED [IUPAC:] synonym: "pyrazole" RELATED [UniProt:] synonym: "1,2-Diazole" RELATED [KEGG COMPOUND:] synonym: "Pyrazole" RELATED [KEGG COMPOUND:] synonym: "PYRAZOLE" RELATED [PDBeChem:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1360 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-13-1 "CAS Registry Number" xref: ChEMBL:116265 "ChEMBL COMPOUND" xref: Beilstein:103775 "Beilstein Registry Number" xref: ChemIDplus:288-13-1 "CAS Registry Number" xref: KEGG COMPOUND:288-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C00481 "KEGG COMPOUND" xref: PDBeChem:PZO "PDBeChem" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:38595 relationship: is_conjugate_acid_of CHEBI:30367 relationship: is_tautomer_of CHEBI:38599 relationship: is_conjugate_base_of CHEBI:33140 [Term] id: CHEBI:5011 name: fenpyroximate def: "A pyrazole acaricide that has formula C24H27N3O4." [] synonym: "t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate" RELATED [ChemIDplus:] synonym: "Fenpyroximate" EXACT [KEGG COMPOUND:] synonym: "tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc1ccc(cc1)C(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=YYJNOYZRYGDPNH-MFKUBSTISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11098 "KEGG COMPOUND" xref: KEGG COMPOUND:134098-61-6 "CAS Registry Number" xref: ChEMBL:420135 "ChEMBL COMPOUND" xref: ChemIDplus:134098-61-6 "CAS Registry Number" xref: Beilstein:8352707 "Beilstein Registry Number" relationship: has_role CHEBI:38498 relationship: has_parent_hydride CHEBI:17241 is_a: CHEBI:38602 [Term] id: CHEBI:5141 name: fomepizole def: "A 1H-pyrazole that has formula C4H6N2." [] synonym: "fomepizole" RELATED INN [DrugBank:] synonym: "fomepizolum" RELATED INN [DrugBank:] synonym: "Antizol" RELATED BRAND_NAME [DrugBank:] synonym: "4-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylpyrazole" RELATED [KEGG COMPOUND:] synonym: "4-Methylpyrazol" RELATED [ChemIDplus:] synonym: "fomepizol" RELATED INN [DrugBank:] synonym: "C4H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7554-65-6 "CAS Registry Number" xref: ChEMBL:361343 "ChEMBL COMPOUND" xref: DrugBank:DB01213 "DrugBank" xref: KEGG DRUG:D00707 "KEGG DRUG" xref: Beilstein:105204 "Beilstein Registry Number" xref: KEGG COMPOUND:C07837 "KEGG COMPOUND" xref: Wikipedia:Fomepizole "Wikipedia" relationship: has_role CHEBI:50247 relationship: has_role CHEBI:50267 relationship: has_role CHEBI:50269 is_a: CHEBI:17241 [Term] id: CHEBI:38599 name: 4H-pyrazole def: "A pyrazole that has formula C3H4N2." [] synonym: "4H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-Pyrazol" RELATED [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "C1C=NN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NILYRCYRBPDITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2355958 "Gmelin Registry Number" xref: Beilstein:5860011 "Beilstein Registry Number" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:38595 relationship: is_tautomer_of CHEBI:17241 relationship: is_conjugate_acid_of CHEBI:38600 [Term] id: CHEBI:59025 name: N-methylpyrazole def: "The 1-methyl derivative of 1H-pyrazole." [] synonym: "1-methylpyrazole" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-1H-pyrazole" RELATED [ChemIDplus:] synonym: "C4H6N2" RELATED FORMULA [ChEBI:] synonym: "Cn1cccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFQONCQIQEYPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105207 "Beilstein Registry Number" xref: NIST Chemistry WebBook:930-36-9 "CAS Registry Number" xref: Gmelin:600948 "Gmelin Registry Number" xref: ChemIDplus:930-36-9 "CAS Registry Number" is_a: CHEBI:14973 [Term] id: CHEBI:38597 name: triazole synonym: "triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35727 is_a: CHEBI:38179 is_a: CHEBI:35555 [Term] id: CHEBI:35562 name: 1,2,3-triazole synonym: "1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 [Term] id: CHEBI:35565 name: 1H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1c[nH]nn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWENRTYMTSOGBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:104766 "Beilstein Registry Number" xref: NIST Chemistry WebBook:288-36-8 "CAS Registry Number" xref: Gmelin:1404595 "Gmelin Registry Number" is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35566 relationship: is_tautomer_of CHEBI:35567 [Term] id: CHEBI:35566 name: 2H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "2H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "osotriazole" RELATED [ChemIDplus:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cn[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=QWENRTYMTSOGBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:288-35-7 "CAS Registry Number" xref: Beilstein:741945 "Beilstein Registry Number" xref: NIST Chemistry WebBook:288-35-7 "CAS Registry Number" xref: Gmelin:277705 "Gmelin Registry Number" is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35565 relationship: is_tautomer_of CHEBI:35567 [Term] id: CHEBI:35567 name: 4H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "4H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "C1C=NN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEJARLYXNFRVLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35565 relationship: is_tautomer_of CHEBI:35566 [Term] id: CHEBI:51654 name: 1,2,3-triazolyl group synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51653 relationship: is_substituent_group_from CHEBI:35562 [Term] id: CHEBI:51664 name: 1,2,3-triazol-4-yl group synonym: "1H-1,2,3-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 [Term] id: CHEBI:51665 name: 1,2,3-triazol-1-yl group synonym: "1H-1,2,3-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 [Term] id: CHEBI:51667 name: 1,2,3-triazol-2-yl group synonym: "2H-1,2,3-triazol-2-yl group" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 [Term] id: CHEBI:51668 name: 1,2,3-triazol-5-yl group synonym: "1H-1,2,3-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 [Term] id: CHEBI:35560 name: 1,2,4-triazole synonym: "1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 [Term] id: CHEBI:35550 name: 1H-1,2,4-triazole def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "s-Triazole" RELATED [NIST Chemistry WebBook:] synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1nc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:104767 "Beilstein Registry Number" xref: NIST Chemistry WebBook:288-88-0 "CAS Registry Number" xref: Gmelin:122679 "Gmelin Registry Number" xref: ChEMBL:116223 "ChEMBL COMPOUND" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35561 relationship: is_tautomer_of CHEBI:46077 [Term] id: CHEBI:35561 name: 3H-1,2,4-triazole def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "3H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "C1N=CN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFGRBWANQMLTQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:506536 "Beilstein Registry Number" xref: Gmelin:362238 "Gmelin Registry Number" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35550 relationship: is_tautomer_of CHEBI:46077 [Term] id: CHEBI:46077 name: 4H-1,2,4-triazole alt_id: CHEBI:46076 alt_id: CHEBI:35548 def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "1,2,4-TRIAZOLE" RELATED [PDBeChem:] synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1nnc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TRI "PDBeChem" xref: Beilstein:605619 "Beilstein Registry Number" xref: ChemIDplus:63598-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:63598-71-0 "CAS Registry Number" xref: Gmelin:323206 "Gmelin Registry Number" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35550 relationship: is_tautomer_of CHEBI:35561 [Term] id: CHEBI:51655 name: 1,2,4-triazolyl group synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51653 relationship: is_substituent_group_from CHEBI:35560 [Term] id: CHEBI:51656 name: 1,2,4-triazol-4-yl group synonym: "4H-1,2,4-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 [Term] id: CHEBI:51658 name: 1,2,4-triazol-3-yl group synonym: "1H-1,2,4-triazol-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 [Term] id: CHEBI:51661 name: 1,2,4-triazol-5-yl group synonym: "1H-1,2,4-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 [Term] id: CHEBI:51663 name: 1,2,4-triazol-1-yl group synonym: "1H-1,2,4-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 [Term] id: CHEBI:38627 name: diazine def: "The parent structure of the diazines." [] synonym: "Diazin" RELATED [ChEBI:] synonym: "C4H4N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38313 is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:50893 [Term] id: CHEBI:30953 name: pyrazine def: "A diazine that has formula C4H4N2." [] synonym: "Pyrazin" RELATED [ChEBI:] synonym: "1,4-diazine" RELATED [NIST Chemistry WebBook:] synonym: "pyrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-diazine" RELATED [NIST Chemistry WebBook:] synonym: "paradiazine" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Diazin" RELATED [ChEBI:] synonym: "pyz" RELATED [IUPAC:] synonym: "C4H4N2" RELATED FORMULA [ChEBI:] synonym: "c1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCOXFCLRTKLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103905 "Beilstein Registry Number" xref: ChEMBL:116383 "ChEMBL COMPOUND" xref: ChemIDplus:290-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:290-37-9 "CAS Registry Number" xref: Gmelin:1733 "Gmelin Registry Number" is_a: CHEBI:38314 is_a: CHEBI:38627 [Term] id: CHEBI:30954 name: pyridazine def: "A diazine that has formula C4H4N2." [] synonym: "1,2-diazine" RELATED [NIST Chemistry WebBook:] synonym: "Pyridazin" RELATED [ChEBI:] synonym: "pyridazine" EXACT IUPAC_NAME [IUPAC:] synonym: "o-diazine" RELATED [ChemIDplus:] synonym: "1,2-Diazin" RELATED [ChEBI:] synonym: "orthodiazine" RELATED [NIST Chemistry WebBook:] synonym: "C4H4N2" RELATED FORMULA [ChEBI:] synonym: "c1ccnnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBMFSQRYOILNGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103906 "Beilstein Registry Number" xref: ChemIDplus:289-80-5 "CAS Registry Number" xref: ChEMBL:116250 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:289-80-5 "CAS Registry Number" xref: Gmelin:49310 "Gmelin Registry Number" is_a: CHEBI:37921 is_a: CHEBI:38627 [Term] id: CHEBI:16898 name: pyrimidine alt_id: CHEBI:8675 alt_id: CHEBI:44847 alt_id: CHEBI:14982 def: "The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions." [] synonym: "m-diazine" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Diazin" RELATED [ChEBI:] synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrimidin" RELATED [ChEBI:] synonym: "Metadiazine" RELATED [KEGG COMPOUND:] synonym: "1,3-Diazine" RELATED [KEGG COMPOUND:] synonym: "Pyrimidine" EXACT [KEGG COMPOUND:] synonym: "PYRIMIDINE" EXACT [PDBeChem:] synonym: "pyrimidine" EXACT [UniProt:] synonym: "C4H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49324 "Gmelin Registry Number" xref: ChemIDplus:289-95-2 "CAS Registry Number" xref: NIST Chemistry WebBook:289-95-2 "CAS Registry Number" xref: ChEMBL:116340 "ChEMBL COMPOUND" xref: CiteXplore:8070089 "PubMed citation" xref: Beilstein:103894 "Beilstein Registry Number" xref: KEGG COMPOUND:289-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00396 "KEGG COMPOUND" xref: PDBeChem:P1R "PDBeChem" is_a: CHEBI:39447 is_a: CHEBI:38627 [Term] id: CHEBI:39321 name: tetrazine synonym: "Tetrazin" RELATED [ChEBI:] synonym: "tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:39320 name: 1,2,4,5-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "sym-tetrazine" RELATED [ChemIDplus:] synonym: "1,2,4,5-tetraazine" RELATED [NIST Chemistry WebBook:] synonym: "s-tetrazine" RELATED [ChemIDplus:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1nncnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJMXYRLEDBSLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:290-96-0 "CAS Registry Number" xref: ChemIDplus:290-96-0 "CAS Registry Number" xref: Beilstein:1559 "Beilstein Registry Number" xref: Gmelin:323490 "Gmelin Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39315 name: clofentezine def: "An organochlorine acaricide that has formula C14H8Cl2N4." [] synonym: "Bisclofentazin" RELATED [ChemIDplus:] synonym: "3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine" RELATED [ChemIDplus:] synonym: "3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Bisclofentazine" RELATED [ChemIDplus:] synonym: "Apollo" RELATED [ChemIDplus:] synonym: "C14H8Cl2N4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXADOQPNKNTIHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74115-24-5 "CAS Registry Number" xref: ChEMBL:119957 "ChEMBL COMPOUND" xref: Beilstein:7137128 "Beilstein Registry Number" is_a: CHEBI:38657 relationship: has_role CHEBI:39316 is_a: CHEBI:36820 relationship: has_role CHEBI:39318 relationship: has_parent_hydride CHEBI:39320 [Term] id: CHEBI:39322 name: 1,2,3,4-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,3,4-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1cnnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N4/c1-2-4-6-5-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPOPAJRDYZGTIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209497 "Beilstein Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39324 name: 1,2,3,5-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,3,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1ncnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXBERJDEUDDMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209498 "Beilstein Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39467 name: thiadiazole synonym: "thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:38099 is_a: CHEBI:35555 [Term] id: CHEBI:39468 name: 1,2,3-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,3-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1csnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N2S/c1-2-5-4-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGUHFDPGDQDVGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:104769 "Beilstein Registry Number" xref: ChemIDplus:288-48-2 "CAS Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39469 name: 1,2,5-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,5-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,1,3-thiadiazole" RELATED [ChemIDplus:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1cnsn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDGKZGLPXCRRAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:288-39-1 "CAS Registry Number" xref: Gmelin:100848 "Gmelin Registry Number" xref: Beilstein:605622 "Beilstein Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39465 name: timolol alt_id: CHEBI:106362 def: "1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine." [] synonym: "1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:555286 "Beilstein Registry Number" xref: ChEMBL:388721 "ChEMBL COMPOUND" is_a: CHEBI:38099 relationship: has_parent_hydride CHEBI:39469 is_a: CHEBI:38785 [Term] id: CHEBI:9599 name: (S)-timolol (anhydrous) alt_id: CHEBI:108311 alt_id: CHEBI:108531 def: "The (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine." [] synonym: "S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "(S)-timolol" RELATED [ChEBI:] synonym: "(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "Timolol" RELATED [KEGG COMPOUND:] synonym: "(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol" RELATED [ChEMBL:] synonym: "1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol" RELATED [ChEMBL:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07141 "KEGG COMPOUND" xref: Reaxys:1084707 "Reaxys Registry Number" xref: Patent:DE1925956 "Patent" xref: KEGG COMPOUND:26839-75-8 "CAS Registry Number" xref: Beilstein:1084707 "Beilstein Registry Number" xref: Wikipedia:Timolol "Wikipedia" xref: ChemIDplus:26839-75-8 "CAS Registry Number" xref: DrugBank:DB00373 "DrugBank" xref: Patent:DE2915955 "Patent" xref: Patent:US3655663 "Patent" xref: KEGG DRUG:D08600 "KEGG DRUG" xref: Patent:US3657237 "Patent" xref: ChEMBL:15027870 "PubMed citation" xref: ChEMBL:6094812 "PubMed citation" xref: ChEMBL:2872332 "PubMed citation" xref: ChEMBL:11300874 "PubMed citation" xref: ChEMBL:14971904 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:1635066 "PubMed citation" xref: ChEMBL:2002467 "PubMed citation" xref: ChEMBL:2903243 "PubMed citation" xref: ChEMBL:6113285 "PubMed citation" xref: ChEMBL:6126588 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:6134834 "PubMed citation" xref: ChEMBL:9288160 "PubMed citation" xref: ChEMBL:6109024 "PubMed citation" xref: ChEMBL:11784135 "PubMed citation" xref: ChEMBL:2892933 "PubMed citation" xref: ChEMBL:11728183 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:8568799 "PubMed citation" relationship: has_role CHEBI:39456 is_a: CHEBI:39465 relationship: is_enantiomer_of CHEBI:39466 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 [Term] id: CHEBI:39466 name: (R)-timolol def: "The (R)-(+) (less active) enantiomer of timolol." [] synonym: "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-timolol" RELATED [ChEBI:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5292185 "Beilstein Registry Number" xref: Reaxys:5292185 "Reaxys Registry Number" xref: ChEMBL:1222640 "ChEMBL COMPOUND" is_a: CHEBI:39465 relationship: is_enantiomer_of CHEBI:9599 [Term] id: CHEBI:39471 name: 1,2,4-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1ncsn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N2S/c1-3-2-5-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGTAZGSLCXNBQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:288-92-6 "CAS Registry Number" xref: Gmelin:600663 "Gmelin Registry Number" xref: Beilstein:104770 "Beilstein Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39472 name: 1,3,4-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,3,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1nncs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBIZXFATKUQOOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:289-06-5 "CAS Registry Number" xref: Gmelin:600662 "Gmelin Registry Number" xref: Beilstein:104768 "Beilstein Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:38723 name: 5-methoxy-1,3,4-thiadiazol-2(3H)-one def: "A thiadiazole that has formula C3H4N2O2S." [] synonym: "5-methoxy-1,3,4-thiadiazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "GS 12956" RELATED [ChemIDplus:] synonym: "GS-12956" RELATED [ChemIDplus:] synonym: "2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline" RELATED [ChemIDplus:] synonym: "C3H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "COc1n[nH]c(=O)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRENRSMVTOWJKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17605-27-5 "CAS Registry Number" xref: Beilstein:509707 "Beilstein Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38099 relationship: has_parent_hydride CHEBI:39472 [Term] id: CHEBI:47848 name: azirine synonym: "azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:30970 name: 1H-azirine def: "An azirine that has formula C2H3N." [] synonym: "1H-azirene" RELATED [ChEBI:] synonym: "1H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "N1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N/c1-2-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1560150 "Beilstein Registry Number" is_a: CHEBI:47848 [Term] id: CHEBI:30971 name: 2H-azirine def: "An azirine that has formula C2H3N." [] synonym: "2H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "2H-azirene" RELATED [ChEBI:] synonym: "C2H3N" RELATED FORMULA [Beilstein:] synonym: "C1C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N/c1-2-3-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1633516 "Beilstein Registry Number" xref: NIST Chemistry WebBook:157-16-4 "CAS Registry Number" is_a: CHEBI:47848 [Term] id: CHEBI:47849 name: phosphole synonym: "phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:33134 name: 1H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "1H-phospholeaindene" RELATED [ChemIDplus:] synonym: "1H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphole" RELATED [ChemIDplus:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "c1cc[pH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJMUYABFXCIYSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1124172 "Gmelin Registry Number" xref: Beilstein:969375 "Beilstein Registry Number" xref: ChemIDplus:288-01-7 "CAS Registry Number" xref: NIST Chemistry WebBook:288-01-7 "CAS Registry Number" is_a: CHEBI:47849 [Term] id: CHEBI:47850 name: 2H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "2H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=P1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTJCNGICLXYWOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47849 [Term] id: CHEBI:47851 name: 3H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "3H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "C1C=CP=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIUMNRONOVLYSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47849 [Term] id: CHEBI:30978 name: oxazirene def: "A monocyclic heteroarene that has formula CHNO." [] synonym: "oxazirene" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O1C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c1-2-3-1/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYCZWVSOBCRZOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209286 "Beilstein Registry Number" xref: Gmelin:647264 "Gmelin Registry Number" xref: Gmelin:647262 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:64708 [Term] id: CHEBI:30973 name: oxirene def: "A monocyclic heteroarene that has formula C2H2O." [] synonym: "oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [Beilstein:] synonym: "O1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:157-18-6 "CAS Registry Number" xref: Beilstein:1236346 "Beilstein Registry Number" xref: NIST Chemistry WebBook:157-18-6 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38104 [Term] id: CHEBI:30976 name: thiirene def: "A monocyclic heteroarene that has formula C2H2S." [] synonym: "thiirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2S" RELATED FORMULA [Beilstein:] synonym: "S1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2S/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTQAPFZZCXWQNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1304471 "Beilstein Registry Number" xref: Gmelin:239545 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38106 [Term] id: CHEBI:50587 name: silole synonym: "silole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:50590 [Term] id: CHEBI:50588 name: 1H-silole def: "A silole that has formula C4H6Si." [] synonym: "1H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "cyc-C4H4SiH2" RELATED [NIST Chemistry WebBook:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "[SiH2]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWIOWTHNDCFSDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:878187 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4723-64-2 "CAS Registry Number" is_a: CHEBI:50587 [Term] id: CHEBI:50589 name: 3H-silole def: "A silole that has formula C4H6Si." [] synonym: "3H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "C1C=C[SiH]=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1,3-5H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCXIHIOGDZATMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6796895 "Beilstein Registry Number" is_a: CHEBI:50587 [Term] id: CHEBI:50592 name: 2H-silole def: "A silole that has formula C4H6Si." [] synonym: "2H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=[SiH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-3,5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRYRWSHYJJFDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6796898 "Beilstein Registry Number" is_a: CHEBI:50587 [Term] id: CHEBI:51624 name: diazirine synonym: "CH2N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:51627 [Term] id: CHEBI:51620 name: 3H-diazirine def: "A diazirine that has formula CH2N2." [] synonym: "3H-diazirine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N2" RELATED FORMULA [ChemIDplus:] synonym: "C1N=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N2/c1-2-3-1/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605387 "Beilstein Registry Number" xref: NIST Chemistry WebBook:157-22-2 "CAS Registry Number" xref: ChemIDplus:157-22-2 "CAS Registry Number" is_a: CHEBI:51624 is_a: CHEBI:64708 [Term] id: CHEBI:51622 name: 1H-diazirine def: "A diazirine that has formula CH2N2." [] synonym: "1H-diazirine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N2" RELATED FORMULA [ChEBI:] synonym: "N1C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2N2/c1-2-3-1/h1H,(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=KFJGTWZIOKFALT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605388 "Beilstein Registry Number" is_a: CHEBI:51624 is_a: CHEBI:64708 [Term] id: CHEBI:14434 name: imidazole synonym: "imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazole" EXACT [UniProt:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38179 is_a: CHEBI:35555 is_a: CHEBI:24780 [Term] id: CHEBI:51802 name: 4H-imidazole def: "Imidazole tautomer which has the migrating hydrogen at position 4." [] synonym: "4H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "C1C=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1996621 "Gmelin Registry Number" xref: Beilstein:5726421 "Beilstein Registry Number" is_a: CHEBI:14434 relationship: is_tautomer_of CHEBI:16069 [Term] id: CHEBI:35570 name: mancude organic heterobicyclic parent synonym: "mancude-ring organic heterobicyclic parents" RELATED [ChEBI:] synonym: "mancude organic heterobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:35571 [Term] id: CHEBI:35581 name: indole def: "Either of two isomeric forms comprising a benzene ring fused to a pyrrole ring." [] synonym: "indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:24828 is_a: CHEBI:52362 [Term] id: CHEBI:16881 name: 1H-indole alt_id: CHEBI:24794 alt_id: CHEBI:14444 alt_id: CHEBI:5900 alt_id: CHEBI:43537 def: "An indole that has formula C8H7N." [] synonym: "1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Indol" RELATED [NIST Chemistry WebBook:] synonym: "indole" RELATED [UniProt:] synonym: "Indole" RELATED [KEGG COMPOUND:] synonym: "2,3-Benzopyrrole" RELATED [KEGG COMPOUND:] synonym: "INDOLE" RELATED [PDBeChem:] synonym: "C8H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120-72-9 "CAS Registry Number" xref: ChEMBL:116546 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:120-72-9 "CAS Registry Number" xref: Gmelin:3477 "Gmelin Registry Number" xref: Beilstein:107693 "Beilstein Registry Number" xref: KEGG COMPOUND:120-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C00463 "KEGG COMPOUND" xref: PDBeChem:IND "PDBeChem" is_a: CHEBI:35581 relationship: is_tautomer_of CHEBI:35579 is_a: CHEBI:38180 [Term] id: CHEBI:35579 name: 3H-indole def: "An indole that has formula C8H7N." [] synonym: "3H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKJUIXBNRJVNHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:271-26-1 "CAS Registry Number" xref: Gmelin:2037578 "Gmelin Registry Number" xref: Beilstein:107688 "Beilstein Registry Number" is_a: CHEBI:35581 relationship: is_tautomer_of CHEBI:16881 [Term] id: CHEBI:51609 name: indolyl group def: "A group derived from indole by removal of a hydrogen atom from a ring atom." [] synonym: "1H-indolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "indole group" RELATED [ChEBI:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33470 relationship: is_substituent_group_from CHEBI:35581 [Term] id: CHEBI:51611 name: indol-2-yl group synonym: "1H-indol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51609 [Term] id: CHEBI:51612 name: indol-3-yl group synonym: "1H-indol-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51609 [Term] id: CHEBI:51610 name: indol-1-yl group synonym: "1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-indolyl group" RELATED [ChEBI:] synonym: "N-indole group" RELATED [ChEBI:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51609 [Term] id: CHEBI:35582 name: isoindole synonym: "isoindole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:24897 [Term] id: CHEBI:33178 name: 1H-isoindole def: "An isoindole that has formula C8H7N." [] synonym: "1H-isoindole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "C1N=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFHLEABTNIQIQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:636123 "Beilstein Registry Number" xref: Gmelin:774198 "Gmelin Registry Number" is_a: CHEBI:35582 relationship: is_tautomer_of CHEBI:33179 [Term] id: CHEBI:33179 name: 2H-isoindole def: "An isoindole that has formula C8H7N." [] synonym: "2H-isoindole" EXACT [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c[nH]cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHMICKWLTGFITH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1280861 "Beilstein Registry Number" xref: Gmelin:720191 "Gmelin Registry Number" xref: ChemIDplus:270-68-8 "CAS Registry Number" is_a: CHEBI:35582 relationship: is_tautomer_of CHEBI:33178 is_a: CHEBI:38180 [Term] id: CHEBI:35583 name: indolizine def: "A member of the indolizines that has formula C8H7N." [] synonym: "pyrrocoline" RELATED [NIST Chemistry WebBook:] synonym: "indolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "Indolizin" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolo[1,2-a]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "c1ccn2cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBCFUWDNJPFHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:274-40-8 "CAS Registry Number" xref: NIST Chemistry WebBook:274-40-8 "CAS Registry Number" xref: Beilstein:107591 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38485 [Term] id: CHEBI:17362 name: quinoline alt_id: CHEBI:8727 alt_id: CHEBI:15007 def: "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring." [] synonym: "benzo[b]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Chinolin" RELATED [NIST Chemistry WebBook:] synonym: "Quinoline" EXACT [KEGG COMPOUND:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91-22-5 "CAS Registry Number" xref: Gmelin:27201 "Gmelin Registry Number" xref: Beilstein:107477 "Beilstein Registry Number" xref: NIST Chemistry WebBook:91-22-5 "CAS Registry Number" xref: Reaxys:107477 "Reaxys Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: ChEMBL:115233 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06413 "KEGG COMPOUND" xref: KEGG COMPOUND:91-22-5 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:26513 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:16092 name: isoquinoline alt_id: CHEBI:24920 alt_id: CHEBI:14479 alt_id: CHEBI:43484 alt_id: CHEBI:6051 def: "An ortho-fused heteroarene that has formula C9H7N." [] synonym: "Isochinolin" RELATED [NIST Chemistry WebBook:] synonym: "isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzazine" RELATED [ChEBI:] synonym: "ISOQUINOLINE" EXACT [PDBeChem:] synonym: "Isoquinoline" EXACT [KEGG COMPOUND:] synonym: "Benzo[c]pyridine" RELATED [KEGG COMPOUND:] synonym: "2-Benzazine" RELATED [KEGG COMPOUND:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119-65-3 "CAS Registry Number" xref: Beilstein:107549 "Beilstein Registry Number" xref: ChEMBL:109887 "ChEMBL COMPOUND" xref: Gmelin:3676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:119-65-3 "CAS Registry Number" xref: PDBeChem:ISQ "PDBeChem" xref: KEGG COMPOUND:C06323 "KEGG COMPOUND" xref: KEGG COMPOUND:119-65-3 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:50893 is_a: CHEBI:52362 is_a: CHEBI:24922 [Term] id: CHEBI:38859 name: perfluoro-N-methyldecahydroisoquinoline def: "An organofluorine compound that has formula C10F19N." [] synonym: "FMIQ" RELATED [ChEBI:] synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)decahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluorodecahydro-2-(trifluoromethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "Perfluoro-fmiq" RELATED [ChemIDplus:] synonym: "C10F19N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18" RELATED InChI [ChEBI:] synonym: "InChIKey=MRQNKLRMROXHTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6016981 "Beilstein Registry Number" xref: ChemIDplus:86714-34-3 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:16092 relationship: has_role CHEBI:38849 [Term] id: CHEBI:35584 name: purine def: "A heterobicyclic aromatic organic compound comprising a pyrimidine ring fused to an imidazole ring; the parent compound of the purines." [] synonym: "purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:26401 [Term] id: CHEBI:17258 name: 7H-purine alt_id: CHEBI:8639 alt_id: CHEBI:14968 def: "The 7H-tautomer of purine." [] synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "Purine" RELATED [KEGG COMPOUND:] synonym: "C5H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ncc2[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120-73-0 "CAS Registry Number" xref: Gmelin:601779 "Gmelin Registry Number" xref: Beilstein:3200 "Beilstein Registry Number" xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" xref: ChEMBL:201485 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00465 "KEGG COMPOUND" xref: KEGG COMPOUND:120-73-0 "CAS Registry Number" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:35586 relationship: is_tautomer_of CHEBI:35588 relationship: is_tautomer_of CHEBI:35589 [Term] id: CHEBI:35586 name: 1H-purine def: "The 1H-tautomer of purine." [] synonym: "1H-purine" EXACT [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1nc2c[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2379911 "Gmelin Registry Number" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35589 relationship: is_tautomer_of CHEBI:35588 [Term] id: CHEBI:35588 name: 3H-purine def: "The 3H-tautomer of purine." [] synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1nc2cnc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35586 relationship: is_tautomer_of CHEBI:35589 [Term] id: CHEBI:35589 name: 9H-purine def: "The 9H-tautomer of purine." [] synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606899 "Beilstein Registry Number" xref: Gmelin:3120 "Gmelin Registry Number" xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35588 relationship: is_tautomer_of CHEBI:35586 [Term] id: CHEBI:16708 name: adenine alt_id: CHEBI:13733 alt_id: CHEBI:2470 alt_id: CHEBI:22236 alt_id: CHEBI:40579 def: "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6." [] synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ade" RELATED [CBN:] synonym: "Adenin" RELATED [NIST Chemistry WebBook:] synonym: "adenine" EXACT [UniProt:] synonym: "6-Aminopurine" RELATED [KEGG COMPOUND:] synonym: "Adenine" EXACT [KEGG COMPOUND:] synonym: "A" RELATED [ChEBI:] synonym: "ADENINE" EXACT [PDBeChem:] synonym: "C5H5N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:608603 "Beilstein Registry Number" xref: ChemIDplus:73-24-5 "CAS Registry Number" xref: Reaxys:608603 "Reaxys Registry Number" xref: ChEMBL:479069 "ChEMBL COMPOUND" xref: Gmelin:3903 "Gmelin Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: NIST Chemistry WebBook:73-24-5 "CAS Registry Number" xref: KEGG COMPOUND:73-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C00147 "KEGG COMPOUND" xref: PDBeChem:ADE "PDBeChem" is_a: CHEBI:26386 relationship: has_parent_hydride CHEBI:35589 is_a: CHEBI:20706 [Term] id: CHEBI:29146 name: 1H-imidazo[2,1-i]purine def: "An imidazo[2,1-i]purine that has formula C7H5N5." [] synonym: "ethenoadenine" RELATED [ChEBI:] synonym: "1H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,N(6)-ethenoadenine" RELATED [ChemIDplus:] synonym: "C7H5N5" RELATED FORMULA [ChemIDplus:] synonym: "c1cn2cnc3nc[nH]c3c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVOXGPIHFKUGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13875-63-3 "CAS Registry Number" relationship: has_role CHEBI:25435 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:36690 relationship: is_tautomer_of CHEBI:42173 [Term] id: CHEBI:16335 name: adenosine alt_id: CHEBI:40558 alt_id: CHEBI:2472 alt_id: CHEBI:13734 alt_id: CHEBI:40825 alt_id: CHEBI:40906 alt_id: CHEBI:22237 def: "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond." [] synonym: "Adenocard" RELATED BRAND_NAME [DrugBank:] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosin" RELATED [ChEBI:] synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank:] synonym: "adenosine" EXACT [UniProt:] synonym: "Ade-Rib" RELATED [CBN:] synonym: "Adenyldeoxyriboside" RELATED [DrugBank:] synonym: "Desoxyadenosine" RELATED [DrugBank:] synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus:] synonym: "beta-D-Adenosine" RELATED [ChemIDplus:] synonym: "Deoxyadenosine" RELATED [DrugBank:] synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus:] synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank:] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus:] synonym: "Ado" RELATED [CBN:] synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank:] synonym: "Adenocor" RELATED BRAND_NAME [DrugBank:] synonym: "ADENOSINE" EXACT [PDBeChem:] synonym: "Adenosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11820865 "PubMed citation" xref: ChemIDplus:58-61-7 "CAS Registry Number" xref: Reaxys:93029 "Reaxys Registry Number" xref: HMDB:HMDB00050 "HMDB" xref: MetaCyc:ADENOSINE "MetaCyc" xref: CiteXplore:11978011 "PubMed citation" xref: CiteXplore:11213237 "PubMed citation" xref: CiteXplore:323854 "PubMed citation" xref: NIST Chemistry WebBook:58-61-7 "CAS Registry Number" xref: Beilstein:93029 "Beilstein Registry Number" xref: CiteXplore:16183671 "PubMed citation" xref: Gmelin:53385 "Gmelin Registry Number" xref: DrugBank:DB00640 "DrugBank" xref: Wikipedia:Adenosine "Wikipedia" xref: KEGG DRUG:D00045 "KEGG DRUG" xref: CiteXplore:18000974 "PubMed citation" xref: CiteXplore:16917093 "PubMed citation" xref: ChEMBL:105797 "ChEMBL COMPOUND" xref: PDBeChem:ADN "PDBeChem" xref: KEGG COMPOUND:58-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00212 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16708 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35620 is_a: CHEBI:22260 [Term] id: CHEBI:47133 name: 5'-chloro-5'-deoxyadenosine def: "An adenosine that has formula C10H12ClN5O3." [] synonym: "5'-chloro-5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-CHLORO-5'-DEOXYADENOSINE" EXACT [PDBeChem:] synonym: "5'-chloroadenosine" RELATED [ChemIDplus:] synonym: "C10H12ClN5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYSNPOMTKFZDHZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:538637 "ChEMBL COMPOUND" xref: PDBeChem:5CD "PDBeChem" xref: Beilstein:624885 "Beilstein Registry Number" xref: Gmelin:697760 "Gmelin Registry Number" xref: ChemIDplus:892-48-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:22260 [Term] id: CHEBI:28284 name: N(6),N(6)-dimethyladenosine alt_id: CHEBI:7404 alt_id: CHEBI:21856 def: "A methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase." [] synonym: "6-(Dimethylamino)purine riboside" RELATED [NIST Chemistry WebBook:] synonym: "N(6),N(6)-Dimethyladenosine" EXACT [ChemIDplus:] synonym: "6-Dimethylaminopurine D-riboside" RELATED [NIST Chemistry WebBook:] synonym: "N6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyladenosine" RELATED [ChemIDplus:] synonym: "N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(Dimethylamino)purine ribonucleoside" RELATED [NIST Chemistry WebBook:] synonym: "6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] synonym: "6-N-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] synonym: "N6,N6-Dimethyladenosine" RELATED [KEGG COMPOUND:] synonym: "C12H17N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVGPGNPCZPYCLK-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" xref: Beilstein:93906 "Beilstein Registry Number" xref: ChEMBL:792198 "ChEMBL COMPOUND" xref: ChemIDplus:2620-62-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2620-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C03416 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:25273 [Term] id: CHEBI:62875 name: 2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine def: "A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group." [] synonym: "N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Mtia" RELATED [ChemIDplus:] synonym: "ms2i6a" RELATED [ChEBI:] synonym: "2-Methylthio-N(6)-isopentenyladenosine" RELATED [ChemIDplus:] synonym: "2-Methylthio-N-6-isopentenyladenosine" RELATED [ChemIDplus:] synonym: "2-Methyl-thio-N-6-isopentyladenosine" RELATED [ChemIDplus:] synonym: "N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine" RELATED [ChemIDplus:] synonym: "C16H23N5O4S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZQXUWKZDSEQRR-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20859-00-1 "CAS Registry Number" xref: Reaxys:1231165 "Reaxys Registry Number" is_a: CHEBI:60783 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:62866 name: 2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine residue def: "A nucleoside residue in which an adenosine residue has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group." [] synonym: "2-methylsulfanyl-N(6)-(Delta(2)-isopentenyl)adenosine residue" RELATED [ChEBI:] synonym: "N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ms(2)i(6)A" RELATED [ChEBI:] synonym: "C16H21N5O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7536729 "PubMed citation" is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:62875 [Term] id: CHEBI:62879 name: 2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine def: "A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group." [] synonym: "N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC\\C=C(\\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3-/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEWSGVMSLPHELX-RFLXNSOUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1232197 "Reaxys Registry Number" is_a: CHEBI:60783 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:62836 name: 2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine residue def: "A nucleoside residue in which an adenosine residue has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group." [] synonym: "N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylsulfanyl-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine" RELATED [ChEBI:] synonym: "ms(2)io(6)A" RELATED [SUBMITTER:] synonym: "C16H21N5O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7536729 "PubMed citation" is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:62879 [Term] id: CHEBI:62881 name: N(6)-(Delta(2)-isopentenyl)adenosine def: "A nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group." [] synonym: "2-IPA" RELATED [ChemIDplus:] synonym: "riboprina" RELATED INN [ChemIDplus:] synonym: "6-(3-Methyl-2-butenylamino)purine riboside" RELATED [ChemIDplus:] synonym: "riboprinum" RELATED INN [ChemIDplus:] synonym: "i6a" RELATED [ChEBI:] synonym: "6-(gamma,gamma-dimethylallylamino)purine riboside" RELATED [ChemIDplus:] synonym: "N(6)-(2-isopentenyl)adenosine" RELATED [ChemIDplus:] synonym: "2iPA" RELATED [ChemIDplus:] synonym: "riboprine" RELATED INN [ChemIDplus:] synonym: "Isopentenyladenosine" RELATED [ChemIDplus:] synonym: "N-(3-methylbut-2-en-1-yl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopentenyladenosine riboside" RELATED [ChemIDplus:] synonym: "N(6)-(3-methyl-2-butenyl)adenosine" RELATED [ChemIDplus:] synonym: "N-(3-methylbut-2-enyl)adenosine" RELATED [ChemIDplus:] synonym: "C15H21N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USVMJSALORZVDV-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20494583 "PubMed citation" xref: ChEMBL:554300 "ChEMBL COMPOUND" xref: Reaxys:629507 "Reaxys Registry Number" xref: ChemIDplus:7724-76-7 "CAS Registry Number" is_a: CHEBI:60783 relationship: has_functional_parent CHEBI:16335 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:26155 [Term] id: CHEBI:62884 name: N(6)-(Delta(2)-isopentenyl)adenosine residue def: "A nucleoside residue in which an adenosine residue has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group." [] synonym: "N-(3-methylbut-2-en-1-yl)adenosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "i(6)A" RELATED [IUPAC:] synonym: "C15H19N5O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:7536729 "PubMed citation" is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:62881 [Term] id: CHEBI:62885 name: adenosine residue alt_id: CHEBI:64671 def: "The nucleoside residue formed from adenosine with linkages at the 3' and 5' positions." [] synonym: "adenosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "A" RELATED [ChEBI:] synonym: "C10H11N5O3" RELATED FORMULA [ChEBI:] synonym: "C10H11N5O4" RELATED FORMULA [SUBMITTER:] xref: CiteXplore:7536729 "PubMed citation" xref: CiteXplore:7685099 "PubMed citation" is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:16335 [Term] id: CHEBI:45327 name: adenine arabinoside alt_id: CHEBI:45323 alt_id: CHEBI:22250 def: "A beta-D-arabinoside that has formula C10H13N5O4." [] synonym: "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "Vidarabine" RELATED [ChemIDplus:] synonym: "9-beta-D-arabinofuranosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "Spongoadenosine" RELATED [ChemIDplus:] synonym: "9-beta-D-Arabinofuranosyladenine" RELATED [ChemIDplus:] synonym: "9H-adenin-9-yl beta-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(beta-D-arabinofuranosyl)-9H-adenine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Vidarabine "Wikipedia" xref: ChEMBL:249095 "ChEMBL COMPOUND" xref: PDBeChem:RAB "PDBeChem" xref: Beilstein:624881 "Beilstein Registry Number" xref: ChemIDplus:5536-17-4 "CAS Registry Number" relationship: has_role CHEBI:25605 is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:38315 [Term] id: CHEBI:9978 name: vidarabine monohydrate is_a: CHEBI:45327 [Term] id: CHEBI:25272 name: methyladenine relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:20706 [Term] id: CHEBI:18083 name: 1-methyladenine alt_id: CHEBI:21802 alt_id: CHEBI:11265 alt_id: CHEBI:642 def: "A methyladenine that has formula C6H7N5." [] synonym: "1-methyl-1,9-dihydro-6H-purin-6-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-methyladenine" RELATED [ChEBI:] synonym: "1-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2[nH]cnc2c1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SATCOUWSAZBIJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02216 "KEGG COMPOUND" xref: KEGG COMPOUND:5142-22-3 "CAS Registry Number" is_a: CHEBI:25272 [Term] id: CHEBI:38635 name: 3-methyladenine alt_id: CHEBI:21828 alt_id: CHEBI:40596 alt_id: CHEBI:1590 def: "A methyladenine that has formula C6H7N5." [] synonym: "6-amino-3-methylpurine" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-3H-adenine" RELATED [ChemIDplus:] synonym: "3-METHYL-3H-PURIN-6-YLAMINE" RELATED [PDBeChem:] synonym: "3-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "3-methyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-3H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(N)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5142-23-4 "CAS Registry Number" xref: Beilstein:146087 "Beilstein Registry Number" xref: ChEMBL:201333 "ChEMBL COMPOUND" xref: Gmelin:279109 "Gmelin Registry Number" xref: ChemIDplus:5142-23-4 "CAS Registry Number" xref: PDBeChem:ADK "PDBeChem" xref: KEGG COMPOUND:5142-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00913 "KEGG COMPOUND" is_a: CHEBI:25272 [Term] id: CHEBI:28871 name: 6-methylaminopurine alt_id: CHEBI:2214 alt_id: CHEBI:21890 def: "A 6-alkylaminopurine that has formula C6H7N5." [] synonym: "N-methyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-MAP" RELATED [ChemIDplus:] synonym: "6-Methyladenine" RELATED [ChemIDplus:] synonym: "N6-Monomethyladenine" RELATED [ChemIDplus:] synonym: "N6-Methyladenine" RELATED [KEGG COMPOUND:] synonym: "6-Methylaminopurine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=CKOMXBHMKXXTNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:443-72-1 "CAS Registry Number" xref: Beilstein:610040 "Beilstein Registry Number" xref: KEGG COMPOUND:443-72-1 "CAS Registry Number" xref: KEGG COMPOUND:C08434 "KEGG COMPOUND" is_a: CHEBI:17524 is_a: CHEBI:25272 [Term] id: CHEBI:28921 name: 7-methyladenine alt_id: CHEBI:2273 alt_id: CHEBI:21899 is_a: CHEBI:25272 [Term] id: CHEBI:38643 name: 6-isopentenylaminopurine alt_id: CHEBI:38642 alt_id: CHEBI:24908 synonym: "6-isopentenylaminopurines" RELATED [ChEBI:] is_a: CHEBI:22527 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:19717 name: 2-methylthio-N(6)-isopentenyladenine is_a: CHEBI:38643 is_a: CHEBI:35666 [Term] id: CHEBI:24289 name: glucosyl-N(6)-isopentenyladenine is_a: CHEBI:38643 relationship: has_role CHEBI:23530 [Term] id: CHEBI:20784 name: 7-beta-D-glucosylzeatin is_a: CHEBI:24289 is_a: CHEBI:38645 [Term] id: CHEBI:20783 name: 7-beta-D-glucosyl-cis-zeatin is_a: CHEBI:20784 [Term] id: CHEBI:20785 name: 7-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:24289 is_a: CHEBI:21731 [Term] id: CHEBI:20821 name: 9-beta-D-glucosylzeatin is_a: CHEBI:24289 is_a: CHEBI:38645 [Term] id: CHEBI:20822 name: 9-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:24289 is_a: CHEBI:21731 [Term] id: CHEBI:21944 name: O-beta-D-glucosyl-9-ribosylzeatin is_a: CHEBI:24289 is_a: CHEBI:26567 is_a: CHEBI:38644 is_a: CHEBI:38645 [Term] id: CHEBI:21943 name: O-beta-D-glucosyl-9-ribosyl-cis-zeatin is_a: CHEBI:21944 [Term] id: CHEBI:38646 name: O-beta-D-glucosylzeatin is_a: CHEBI:38644 is_a: CHEBI:24289 [Term] id: CHEBI:38266 name: O-beta-D-glucosyl-trans-zeatin alt_id: CHEBI:12705 alt_id: CHEBI:7707 def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." [] synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-beta-D-Glucosylzeatin" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPDCCPAOMDMPT-HNVSNYHQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1231100 "Beilstein Registry Number" xref: KEGG COMPOUND:C03423 "KEGG COMPOUND" is_a: CHEBI:38646 [Term] id: CHEBI:29043 name: O-beta-D-glucosyl-cis-zeatin alt_id: CHEBI:12704 alt_id: CHEBI:21946 alt_id: CHEBI:21945 def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." [] synonym: "(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPDCCPAOMDMPT-MTQUCLQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6540777 "Beilstein Registry Number" is_a: CHEBI:38646 [Term] id: CHEBI:17660 name: N(6)-dimethylallyladenine alt_id: CHEBI:12669 alt_id: CHEBI:46485 alt_id: CHEBI:7407 alt_id: CHEBI:60795 alt_id: CHEBI:21866 alt_id: CHEBI:12658 def: "A 6-isopentenylaminopurine in which has the isopentenyl double bond double bond between the 2 and 3 positions of the isopentenyl group." [] synonym: "isopentenyladenine" RELATED [ChemIDplus:] synonym: "N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(Delta2-isopentenyl)adenine" RELATED [ChemIDplus:] synonym: "N6-(3-Methylbut-2-enyl)adenine" RELATED [KEGG COMPOUND:] synonym: "N6-(delta2-Isopentenyl)-adenine" RELATED [KEGG COMPOUND:] synonym: "6-(gamma,gamma-Dimethylallylamino)purine" RELATED [KEGG COMPOUND:] synonym: "N6-Dimethylallyladenine" RELATED [KEGG COMPOUND:] synonym: "6-(3-methyl-2-buten-1-ylamino)purine" RELATED [ChEBI:] synonym: "N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "isopentenyl adenine" RELATED [SUBMITTER:] synonym: "(3-methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine" RELATED [ChEBI:] synonym: "N6-isopentenyladenine" RELATED [SUBMITTER:] synonym: "N6-(3-methylbut-2-enyl)adenine" RELATED [ChEBI:] synonym: "N6-(delta2-isopentenyl)adenine" RELATED [ChEBI:] synonym: "iP" RELATED [ChEBI:] synonym: "C10H13N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H13N5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2365-40-4 "CAS Registry Number" xref: ChEMBL:597444 "ChEMBL COMPOUND" xref: PDBeChem:ZIP "PDBeChem" xref: KEGG COMPOUND:2365-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C04083 "KEGG COMPOUND" xref: Reaxys:526804 "Reaxys Registry Number" is_a: CHEBI:38643 relationship: has_role CHEBI:23530 [Term] id: CHEBI:26567 name: N-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:38643 relationship: has_role CHEBI:23530 is_a: CHEBI:21731 [Term] id: CHEBI:19716 name: 2-methylthio-9-ribosylzeatin is_a: CHEBI:26567 is_a: CHEBI:38645 [Term] id: CHEBI:19715 name: 2-methylthio-9-ribosyl-cis-zeatin is_a: CHEBI:19716 [Term] id: CHEBI:20835 name: 9-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:26567 is_a: CHEBI:21731 [Term] id: CHEBI:20838 name: 9-ribosylzeatin is_a: CHEBI:26567 is_a: CHEBI:38645 [Term] id: CHEBI:20833 name: 9-ribosyl-cis-zeatin is_a: CHEBI:20838 [Term] id: CHEBI:15333 name: zeatin def: "A 6-isopentenylaminopurine that has formula C10H13N5O." [] synonym: "2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1217241 "Beilstein Registry Number" is_a: CHEBI:38643 relationship: has_role CHEBI:23530 [Term] id: CHEBI:16522 name: trans-zeatin alt_id: CHEBI:27359 alt_id: CHEBI:10107 alt_id: CHEBI:12882 def: "A zeatin that has formula C10H13N5O." [] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(E)-zeatin" RELATED [ChemIDplus:] synonym: "(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [IUBMB:] synonym: "Zeatin" RELATED [KEGG COMPOUND:] synonym: "N6-(4-Hydroxyisopentenyl)adenine" RELATED [KEGG COMPOUND:] synonym: "(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [KEGG COMPOUND:] synonym: "C10H13N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:616241 "Beilstein Registry Number" xref: ChEMBL:598064 "ChEMBL COMPOUND" xref: ChemIDplus:1637-39-4 "CAS Registry Number" xref: KEGG COMPOUND:32771-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C00371 "KEGG COMPOUND" is_a: CHEBI:15333 [Term] id: CHEBI:46570 name: cis-zeatin alt_id: CHEBI:46569 alt_id: CHEBI:12800 def: "A zeatin that has formula C10H13N5O." [] synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol" RELATED [PDBeChem:] synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ZEA "PDBeChem" xref: Beilstein:1217242 "Beilstein Registry Number" is_a: CHEBI:15333 [Term] id: CHEBI:38644 name: O-beta-D-glucosylzeatins relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:22798 [Term] id: CHEBI:38645 name: N-glycosylzeatin synonym: "N-glycosylzeatins" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:21731 [Term] id: CHEBI:17438 name: O-beta-D-xylosylzeatin alt_id: CHEBI:7709 alt_id: CHEBI:21947 alt_id: CHEBI:12706 def: "A beta-D-xyloside that has formula C15H21N5O5." [] synonym: "2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-beta-D-Xyloxylzeatin" RELATED [KEGG COMPOUND:] synonym: "O-beta-D-Xylosylzeatin" EXACT [KEGG COMPOUND:] synonym: "O-beta-D-xylosylzeatin" EXACT [ChEBI:] synonym: "C15H21N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTXBYCHDVZGXMF-IEDJDMPFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03300 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:27926 [Term] id: CHEBI:17524 name: 6-alkylaminopurine alt_id: CHEBI:21880 alt_id: CHEBI:12667 alt_id: CHEBI:7413 def: "Any purine bearing an alkylamino substituent at the 6-position." [] synonym: "6-alkylaminopurines" RELATED [ChEBI:] synonym: "N6-Alkylaminopurine" RELATED [KEGG COMPOUND:] synonym: "C5H4N5R" RELATED FORMULA [ChEBI:] synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02860 "KEGG COMPOUND" is_a: CHEBI:20706 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:17874 name: dihydrozeatin alt_id: CHEBI:23794 alt_id: CHEBI:4596 alt_id: CHEBI:14165 def: "A 6-alkylaminopurine that has formula C10H15N5O." [] synonym: "N(6)-(4-hydroxyisopentanyl)adenine" RELATED [IUBMB:] synonym: "2-methyl-4-(1H-purin-6-ylamino)butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-4-(9H-purin-6-ylamino)butan-1-ol" RELATED [ChEBI:] synonym: "Dihydrozeatin" EXACT [KEGG COMPOUND:] synonym: "N6-(4-Hydroxyisopentanyl)adenine" RELATED [KEGG COMPOUND:] synonym: "2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)CCNc1[nH]cnc2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFACTAYGKKOQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02029 "KEGG COMPOUND" xref: KEGG COMPOUND:23599-75-9 "CAS Registry Number" is_a: CHEBI:17524 relationship: has_role CHEBI:23530 [Term] id: CHEBI:21948 name: O-beta-D-glucosyldihydrozeatin relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:22798 [Term] id: CHEBI:38638 name: N-glycosyldihydrozeatin synonym: "N-glycosyldihydrozeatins" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:21731 [Term] id: CHEBI:19967 name: 3-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:20786 name: 7-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 is_a: CHEBI:15704 [Term] id: CHEBI:20823 name: 9-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:20836 name: 9-ribosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:15704 name: 6-alkylamino-7-beta-D-glucosylpurine alt_id: CHEBI:7414 alt_id: CHEBI:12668 alt_id: CHEBI:21879 def: "A beta-D-glucopyranoside with a 6-alkylamino-7-H-purin-7-yl substituent at the anomeric carbon atom." [] synonym: "6-alkylamino-7-beta-D-glucosylpurines" RELATED [ChEBI:] synonym: "N6-Alkylaminopurine-7-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C11H14N5O5R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04422 "KEGG COMPOUND" is_a: CHEBI:17524 is_a: CHEBI:21731 [Term] id: CHEBI:22260 name: adenosines is_a: CHEBI:26399 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:24909 name: hydrocarbyladenosine is_a: CHEBI:22260 [Term] id: CHEBI:19718 name: 2-methylthio-N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 [Term] id: CHEBI:19719 name: 2-methylthio-N(6)-isopentyladenosine is_a: CHEBI:24909 [Term] id: CHEBI:21867 name: N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 [Term] id: CHEBI:25273 name: methyladenosine is_a: CHEBI:24909 [Term] id: CHEBI:16020 name: 1-methyladenosine alt_id: CHEBI:19061 alt_id: CHEBI:11266 alt_id: CHEBI:643 def: "A methyladenosine that has formula C11H15N5O4." [] synonym: "m1a" RELATED [ChEBI:] synonym: "1-methyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyladenosine" EXACT [KEGG COMPOUND:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "C11H15N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1307056 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02494 "KEGG COMPOUND" xref: KEGG COMPOUND:15763-06-1 "CAS Registry Number" is_a: CHEBI:25273 [Term] id: CHEBI:19688 name: 2-methyladenosine def: "A methyladenosine in which the methyl group is located at position 2 on the adenine ring." [] synonym: "m(2)a" RELATED [ChEBI:] synonym: "2-methyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQZWKGWOBPJWMX-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16526-56-0 "CAS Registry Number" xref: CiteXplore:11782521 "PubMed citation" xref: Reaxys:40816 "Reaxys Registry Number" xref: CiteXplore:15207808 "PubMed citation" xref: CiteXplore:4552900 "PubMed citation" xref: CiteXplore:7255186 "PubMed citation" is_a: CHEBI:25273 [Term] id: CHEBI:21891 name: N(6)-methyladenosine alt_id: CHEBI:424380 def: "A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase." [] synonym: "6-Methylaminopurine riboside" RELATED [ChemIDplus:] synonym: "N(6)-Methyladenosine" EXACT [ChemIDplus:] synonym: "N(6)-monomethyladenosine" RELATED [ChEBI:] synonym: "6-Methyladenosine" RELATED [ChemIDplus:] synonym: "m6a" RELATED [ChEBI:] synonym: "N-methyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylaminopurine ribonucleoside" RELATED [ChemIDplus:] synonym: "6-Methylaminopurinosine" RELATED [ChemIDplus:] synonym: "6-Methylaminopurine D-riboside" RELATED [ChemIDplus:] synonym: "(2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3,4-diol" RELATED [ChEMBL:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQAYFKKCNSOZKM-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" xref: ChemIDplus:1867-73-8 "CAS Registry Number" xref: Beilstein:42872 "Beilstein Registry Number" is_a: CHEBI:25273 [Term] id: CHEBI:60283 name: N(6)-isopentenyladenosine def: "A hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group." [] synonym: "N-(3-methylbut-3-en-1-yl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-isopentenyladenosine" RELATED [ChEBI:] synonym: "C15H21N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKOPXXUOWZQFQE-SDBHATRESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" xref: ChEMBL:745190 "ChEMBL COMPOUND" xref: Beilstein:1229211 "Beilstein Registry Number" is_a: CHEBI:24909 [Term] id: CHEBI:26953 name: thioadenosine is_a: CHEBI:22260 [Term] id: CHEBI:17509 name: 5'-S-methyl-5'-thioadenosine alt_id: CHEBI:14605 alt_id: CHEBI:20491 alt_id: CHEBI:20494 alt_id: CHEBI:1966 alt_id: CHEBI:44181 alt_id: CHEBI:12771 alt_id: CHEBI:12055 alt_id: CHEBI:1986 alt_id: CHEBI:12064 def: "A thioadenosine that has formula C11H15N5O3S." [] synonym: "5'-deoxy-5'-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "Thiomethyladenosine" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-(methylthio)adenosine" RELATED [KEGG COMPOUND:] synonym: "5-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "MTA" RELATED [KEGG COMPOUND:] synonym: "5'-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5'-thioadenosine" RELATED [KEGG COMPOUND:] synonym: "Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "C11H15N5O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:129586 "ChEMBL COMPOUND" xref: Beilstein:42420 "Beilstein Registry Number" xref: KEGG COMPOUND:2457-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00170 "KEGG COMPOUND" is_a: CHEBI:26953 is_a: CHEBI:26953 [Term] id: CHEBI:40467 name: 5'-\{[2-(aminooxy)ethyl](methyl)sulfonio\}-5'-deoxyadenosine def: "A sulfonium compound that has formula C1321N6O4S." [] synonym: "(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM" RELATED [PDBeChem:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][2-(aminooxy)ethyl](methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C1321N6O4S" RELATED FORMULA [COMe:] synonym: "C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMAOLICYOBWFLA-VCZNENMGSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AAD "PDBeChem" xref: Beilstein:9088644 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:26830 [Term] id: CHEBI:42839 name: 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine def: "Puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring." [] synonym: "Puromycin aminonucleoside" RELATED [ChemIDplus:] synonym: "3'-Amino-3'-deoxy-N6,N6-dimethyladenosine" RELATED [ChemIDplus:] synonym: "Stylomycin aminonucleoside" RELATED [ChemIDplus:] synonym: "6-Dimethylamino-9-(3'-ribosylamine)purine" RELATED [ChemIDplus:] synonym: "3'-amino-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N6O3" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYSMHWILUNYBFW-GRIPGOBMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:323854 "PubMed citation" xref: ChemIDplus:58-60-6 "CAS Registry Number" xref: Beilstein:93902 "Beilstein Registry Number" xref: ChEMBL:795421 "ChEMBL COMPOUND" is_a: CHEBI:36987 is_a: CHEBI:22260 [Term] id: CHEBI:17319 name: 5'-deoxyadenosine alt_id: CHEBI:40099 alt_id: CHEBI:1960 alt_id: CHEBI:12061 alt_id: CHEBI:20493 def: "A 5'-deoxyribonucleoside compound having adenosine as the nucleobase." [] synonym: "5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-DEOXYADENOSINE" EXACT [PDBeChem:] synonym: "5'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:423715 "ChEMBL COMPOUND" xref: PDBeChem:5AD "PDBeChem" xref: KEGG COMPOUND:C05198 "KEGG COMPOUND" xref: KEGG COMPOUND:4754-39-6 "CAS Registry Number" is_a: CHEBI:36988 is_a: CHEBI:22260 [Term] id: CHEBI:29014 name: cordycepin alt_id: CHEBI:3881 alt_id: CHEBI:19841 def: "A 3'-deoxyribonucleoside that has formula C10H13N5O3." [] synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" RELATED [ChemIDplus:] synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" RELATED [ChemIDplus:] synonym: "9-Cordyceposidoadenine" RELATED [ChemIDplus:] synonym: "Cordycepine" RELATED [ChemIDplus:] synonym: "3'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cordycepin" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFEZSBMBBKLLBJ-BAJZRUMYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:0035194 "Beilstein Registry Number" xref: ChEMBL:218239 "ChEMBL COMPOUND" xref: ChemIDplus:73-03-0 "CAS Registry Number" xref: KEGG COMPOUND:C08431 "KEGG COMPOUND" is_a: CHEBI:36987 is_a: CHEBI:22260 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:25605 [Term] id: CHEBI:26404 name: puromycins relationship: has_role CHEBI:25605 is_a: CHEBI:22260 [Term] id: CHEBI:28682 name: N-acetyl-O-demethylpuromycin alt_id: CHEBI:21570 alt_id: CHEBI:7159 is_a: CHEBI:26404 [Term] id: CHEBI:28588 name: N-acetylpuromycin alt_id: CHEBI:21628 alt_id: CHEBI:7221 is_a: CHEBI:26404 [Term] id: CHEBI:17161 name: O-demethylpuromycin alt_id: CHEBI:12713 alt_id: CHEBI:21952 alt_id: CHEBI:7682 def: "A derivative of puromycin lacking the O-methyl group on the tyrosyl residue." [] synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Demethylpuromycin" EXACT [KEGG COMPOUND:] synonym: "C21H27N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVZJDPXVSWFFJJ-YXDKPKCJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21708-87-2 "CAS Registry Number" xref: KEGG COMPOUND:C02864 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58037 is_a: CHEBI:26404 [Term] id: CHEBI:17939 name: puromycin alt_id: CHEBI:45182 alt_id: CHEBI:8641 alt_id: CHEBI:26402 alt_id: CHEBI:14970 def: "An aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome." [] synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "puromycinum" RELATED INN [ChemIDplus:] synonym: "puromycin" RELATED INN [ChemIDplus:] synonym: "puromycine" RELATED INN [ChemIDplus:] synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "puromicina" RELATED INN [ChemIDplus:] synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "Achromycin" RELATED [ChemIDplus:] synonym: "Puromycin" EXACT [KEGG COMPOUND:] synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" RELATED [ChEBI:] synonym: "C22H29N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:70234 "Reaxys Registry Number" xref: CiteXplore:13945541 "PubMed citation" xref: ChemIDplus:53-79-2 "CAS Registry Number" xref: CiteXplore:323854 "PubMed citation" xref: ChEMBL:549724 "ChEMBL COMPOUND" xref: CiteXplore:18322149 "PubMed citation" xref: CiteXplore:15843471 "PubMed citation" xref: Wikipedia:Puromycin "Wikipedia" xref: KEGG COMPOUND:C01610 "KEGG COMPOUND" xref: KEGG COMPOUND:53-79-2 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:60255 relationship: has_role CHEBI:25605 relationship: has_role CHEBI:60258 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:22582 is_a: CHEBI:26404 [Term] id: CHEBI:35485 name: adenosine 1-oxide def: "A N-oxide that has formula C10H13N5O5." [] synonym: "adenosine N1-oxide" RELATED [ChEBI:] synonym: "adenosine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSCKHGOLQAMAT-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1160664 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:35580 [Term] id: CHEBI:44481 name: N-ethyl-1-(2-iodoadenin-9-yl)-1-deoxy-beta-D-ribofuranuronamide is_a: CHEBI:22260 is_a: CHEBI:37142 [Term] id: CHEBI:39740 name: 2-fluoroadenosine def: "An adenosine that has formula C10H12FN5O4." [] synonym: "6-amino-2-fluoro-9-beta-D-ribofuranosylpurine" RELATED [ChemIDplus:] synonym: "2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "C10H12FN5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBUBKKRHXORPQB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:152117 "ChEMBL COMPOUND" xref: PDBeChem:2FA "PDBeChem" xref: Gmelin:511577 "Gmelin Registry Number" xref: Beilstein:43956 "Beilstein Registry Number" xref: ChemIDplus:146-78-1 "CAS Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:47309 name: 2-chloro-2',3'-dideoxyadenosine is_a: CHEBI:36683 is_a: CHEBI:22260 is_a: CHEBI:48442 [Term] id: CHEBI:40179 name: 2',5'-dideoxy-5'-fluoroadenosine is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:12060 name: 5'-deoxy-5'-fluoroadenosine def: "An adenosine that has formula C10H12FN5O3." [] synonym: "5'-deoxy-5'-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-fluoro-5'-deoxyadenosine" RELATED [ChEBI:] synonym: "9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine" RELATED [ChEBI:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPVLKMICBYRPSX-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:784818 "ChEMBL COMPOUND" xref: Beilstein:40576 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:39723 name: 2'-deoxy-2-fluoroadenosine def: "An adenosine that has formula C10H12FN5O3." [] synonym: "5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:] synonym: "2'-deoxy-2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPYUXAXLRFWQC-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:2FD "PDBeChem" xref: ChEMBL:792270 "ChEMBL COMPOUND" xref: Beilstein:3037776 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:1958 name: 5'-dehydroadenosine def: "An adenosine that has formula C10H11N5O4." [] synonym: "5'-Dehydroadenosine" EXACT [KEGG COMPOUND:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "5'-deoxy-5'-oxoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNMDMYGRVHXDR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3110-98-3 "CAS Registry Number" xref: ChEMBL:223067 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11500 "KEGG COMPOUND" xref: Beilstein:564838 "Beilstein Registry Number" is_a: CHEBI:22260 [Term] id: CHEBI:681569 name: clofarabine def: "A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia." [] synonym: "clofarabina" RELATED INN [ChEBI:] synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChemIDplus:] synonym: "clofarabine" RELATED INN [KEGG DRUG:] synonym: "clofarabinum" RELATED INN [ChEBI:] synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:] synonym: "clofarabine" EXACT [ChEMBL:] synonym: "2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChEBI:] synonym: "Cl-F-Ara-A" RELATED [ChEBI:] synonym: "CAFdA" RELATED [ChEBI:] synonym: "C10H11ClFN5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03546 "KEGG DRUG" xref: KEGG DRUG:123318-82-1 "CAS Registry Number" xref: ChemIDplus:123318-82-1 "CAS Registry Number" xref: Wikipedia:Clofarabine "Wikipedia" xref: ChEMBL:19929004 "PubMed citation" xref: Beilstein:4882539 "Beilstein Registry Number" xref: DrugBank:DB00631 "DrugBank" is_a: CHEBI:37143 is_a: CHEBI:22260 relationship: has_role CHEBI:35610 [Term] id: CHEBI:207282 name: adenosine-5'-(N-butyl)carboxamide alt_id: CHEBI:706203 def: "The butyl amide of adenosine 5'-carboxylic acid." [] synonym: "9-(beta-D-ribofuranuronosyl)-9H-purin-6-amine butylamide" RELATED [ChEBI:] synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-N-butylribofuranuronamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N6O4" RELATED FORMULA [ChEBI:] synonym: "CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIGNEXCHXYOFBR-AEISUSGSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:8863793 "PubMed citation" xref: ChEMBL:11170630 "PubMed citation" xref: ChEMBL:7365748 "PubMed citation" is_a: CHEBI:33256 is_a: CHEBI:22260 [Term] id: CHEBI:140261 name: adenosine-5'-(N-propyl)carboxamide alt_id: CHEBI:705348 alt_id: CHEBI:206536 alt_id: CHEBI:277343 def: "The propyl amide of adenosine 5'-carboxylic acid." [] synonym: "1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide" RELATED [IUPAC:] synonym: "C13H18N6O4" RELATED FORMULA [ChEBI:] synonym: "CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQGKLARJCHZHSS-QRIDJOKKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57872-80-7 "CAS Registry Number" xref: ChEMBL:11170630 "PubMed citation" xref: ChEMBL:10212124 "PubMed citation" xref: ChEMBL:7365748 "PubMed citation" xref: ChEMBL:7365748 "PubMed citation" is_a: CHEBI:22260 is_a: CHEBI:33256 [Term] id: CHEBI:46515 name: 9-beta-D-xylofuranosyladenine is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:47311 name: 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:26394 [Term] id: CHEBI:16009 name: 9-riburonosyladenine alt_id: CHEBI:2337 alt_id: CHEBI:12273 def: "A purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'." [] synonym: "adenosine 5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranuronosyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribofuranuronosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "adenosine-5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "Ado-5'-COOH" RELATED [ChemIDplus:] synonym: "9-Riburonosyladenine" EXACT [KEGG COMPOUND:] synonym: "C10H11N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYWUFHJUDTSOC-SOVPELCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:627742 "Beilstein Registry Number" xref: ChemIDplus:3415-09-6 "CAS Registry Number" xref: ChEMBL:694241 "ChEMBL COMPOUND" is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:16708 relationship: is_conjugate_acid_of CHEBI:57605 [Term] id: CHEBI:41421 name: 9-beta-D-erythrofuranosyladenine relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:21731 [Term] id: CHEBI:43130 name: N(6)-(furan-2-ylmethyl)adenine relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:24129 [Term] id: CHEBI:30756 name: adenin-9-yl group synonym: "6-amino-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenine group" RELATED [ChEBI:] synonym: "C5H4N5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16708 is_a: CHEBI:24433 [Term] id: CHEBI:63057 name: EHNA def: "A purine derivative having an adenine skeleton substituted at N-9 with a erythro-2-hydroxynonan-3-yl group; relative configuration." [] synonym: "rel-(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R*,S*)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [ChemIDplus:] synonym: "erythro-9-(2-hydroxy-3-nonyl)adenine" RELATED [ChEBI:] synonym: "erythro-9-(2-hydroxynonan-3-yl)adenine" RELATED [ChEBI:] xref: CiteXplore:21115723 "PubMed citation" xref: CiteXplore:19822392 "PubMed citation" xref: CiteXplore:20923411 "PubMed citation" xref: CiteXplore:20659003 "PubMed citation" is_a: CHEBI:26401 relationship: has_parent_hydride CHEBI:16708 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:50445 [Term] id: CHEBI:63058 name: (2R,3S)-EHNA def: "EHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase." [] synonym: "(2R,3S)-3-(adenin-9-yl)-2-nonanol" RELATED [ChEBI:] synonym: "(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [ChEBI:] synonym: "(2R,3S)-9-(2-hydroxy-3-nonyl)adenine" RELATED [ChEBI:] synonym: "C14H23N5O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOSAAWHGJUZBOG-MNOVXSKESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:172191 "ChEMBL COMPOUND" is_a: CHEBI:63057 relationship: is_enantiomer_of CHEBI:63059 relationship: has_role CHEBI:50445 relationship: has_role CHEBI:50218 relationship: is_conjugate_base_of CHEBI:64140 [Term] id: CHEBI:63059 name: (2S,3R)-EHNA def: "EHNA of absolute configuration 2S,3R." [] synonym: "(S,R)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [IUPAC:] synonym: "(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N5O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOSAAWHGJUZBOG-WDEREUQCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:163434 "ChEMBL COMPOUND" is_a: CHEBI:63057 relationship: is_enantiomer_of CHEBI:63058 [Term] id: CHEBI:16235 name: guanine alt_id: CHEBI:14372 alt_id: CHEBI:14371 alt_id: CHEBI:5563 alt_id: CHEBI:42948 alt_id: CHEBI:24443 def: "A 2-aminopurine carrying a 6-oxo substituent." [] synonym: "Gua" RELATED [CBN:] synonym: "2-amino-6-oxopurine" RELATED [ChEBI:] synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG COMPOUND:] synonym: "Guanine" EXACT [KEGG COMPOUND:] synonym: "GUANINE" EXACT [PDBeChem:] synonym: "G" RELATED [ChEBI:] synonym: "C5H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:147911 "Beilstein Registry Number" xref: Gmelin:431879 "Gmelin Registry Number" xref: Reaxys:147911 "Reaxys Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: ChemIDplus:73-40-5 "CAS Registry Number" xref: NIST Chemistry WebBook:73-40-5 "CAS Registry Number" xref: ChEMBL:464690 "ChEMBL COMPOUND" xref: KEGG COMPOUND:73-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C00242 "KEGG COMPOUND" xref: PDBeChem:GUN "PDBeChem" is_a: CHEBI:26386 relationship: has_parent_hydride CHEBI:35589 is_a: CHEBI:25810 is_a: CHEBI:20702 [Term] id: CHEBI:35854 name: valacyclovir def: "A L-valinyl ester that has formula C13H20N6O4." [] synonym: "2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester" RELATED [ChemIDplus:] synonym: "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine" RELATED [ChemIDplus:] synonym: "C13H20N6O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Valacyclovir "Wikipedia" xref: Beilstein:8160931 "Beilstein Registry Number" xref: ChemIDplus:124832-26-4 "CAS Registry Number" xref: ChEMBL:397372 "ChEMBL COMPOUND" is_a: CHEBI:35855 relationship: has_functional_parent CHEBI:16235 relationship: has_role CHEBI:36044 [Term] id: CHEBI:16750 name: guanosine alt_id: CHEBI:42847 alt_id: CHEBI:24444 alt_id: CHEBI:5564 alt_id: CHEBI:42840 alt_id: CHEBI:14375 alt_id: CHEBI:471737 def: "A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] synonym: "guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosin" RELATED [ChEBI:] synonym: "Guanine riboside" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "Guanine-9-beta-D-ribofuranoside" RELATED [NIST Chemistry WebBook:] synonym: "2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one" RELATED [HMDB:] synonym: "Guo" RELATED [CBN:] synonym: "9-beta-D-ribofuranosyl-guanine" RELATED [HMDB:] synonym: "Guanosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00133 "HMDB" xref: CiteXplore:15920424 "PubMed citation" xref: CiteXplore:21671255 "PubMed citation" xref: Gmelin:55323 "Gmelin Registry Number" xref: MetaCyc:GUANOSINE "MetaCyc" xref: CiteXplore:17202332 "PubMed citation" xref: CiteXplore:11434576 "PubMed citation" xref: CiteXplore:21500353 "PubMed citation" xref: NIST Chemistry WebBook:118-00-3 "CAS Registry Number" xref: CiteXplore:21774919 "PubMed citation" xref: CiteXplore:18549801 "PubMed citation" xref: CiteXplore:21515778 "PubMed citation" xref: CiteXplore:21435378 "PubMed citation" xref: Beilstein:625911 "Beilstein Registry Number" xref: Wikipedia:Guanosine "Wikipedia" xref: Reaxys:625911 "Reaxys Registry Number" xref: CiteXplore:18191898 "PubMed citation" xref: CiteXplore:15471343 "PubMed citation" xref: ChemIDplus:118-00-3 "CAS Registry Number" xref: KEGG COMPOUND:118-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C00387 "KEGG COMPOUND" xref: ChEMBL:17060520 "PubMed citation" relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:24458 [Term] id: CHEBI:64313 name: 4-demethylwyosine def: "An imidazopurine ribonucleoside having 6-methyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one as the nucleobase." [] synonym: "4-demethylwyosine" EXACT [UniProt:] synonym: "imG-14" RELATED [ChEBI:] synonym: "6-methyl-3-(beta-D-ribofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15N5O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUZQVVNSDQCAOL-WOUKDFQISA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:22026549 "PubMed citation" xref: CiteXplore:1652016 "PubMed citation" is_a: CHEBI:64314 relationship: has_functional_parent CHEBI:16750 [Term] id: CHEBI:64315 name: 4-demethylwyosine residue def: "The nucleoside residue formed from 4-demethylwyosine with linkages at the 3' and 5' positions." [] synonym: "4-demethylwyosine-O(3),5-diyl" RELATED [ChEBI:] synonym: "4-demethylwyosine" RELATED [ChEBI:] synonym: "C13H13N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:64313 [Term] id: CHEBI:46574 name: wybutosine def: "An imidazopurine ribonucleoside having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the nucleobase." [] synonym: "yw" RELATED [ChEBI:] synonym: "7-{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N6O9" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOHCFGKCWTBGC-QHOAOGIMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11964003 "PubMed citation" xref: CiteXplore:21917924 "PubMed citation" xref: CiteXplore:20972222 "PubMed citation" xref: CiteXplore:17727881 "PubMed citation" xref: CiteXplore:19717466 "PubMed citation" xref: CiteXplore:16642040 "PubMed citation" xref: Reaxys:4625655 "Reaxys Registry Number" xref: CiteXplore:21670254 "PubMed citation" xref: CiteXplore:19287006 "PubMed citation" xref: CiteXplore:20382657 "PubMed citation" xref: CiteXplore:20423905 "PubMed citation" xref: CiteXplore:17150819 "PubMed citation" xref: CiteXplore:16005430 "PubMed citation" is_a: CHEBI:64314 is_a: CHEBI:16750 [Term] id: CHEBI:64330 name: wybutoxosine def: "An imidazopurine ribonucleoside obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine." [] synonym: "wybutoxosin" RELATED [ChEBI:] synonym: "Peroxy Y nucleoside" RELATED [ChemIDplus:] synonym: "7-{(3S)-2-hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "osyw" RELATED [ChEBI:] synonym: "C21H28N6O11" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28N6O11/c1-8-9(5-10(38-34)12(19(32)35-3)24-21(33)36-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(6-28)37-18/h7,10-12,14-15,18,28-30,34H,5-6H2,1-4H3,(H,24,33)/t10?,11-,12+,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCNMEQDMUYVWMJ-JPZHCBQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78355-49-4 "CAS Registry Number" is_a: CHEBI:64314 relationship: has_functional_parent CHEBI:16750 [Term] id: CHEBI:64654 name: guanosine residue def: "The nucleoside residue formed from guanosine with linkages at the 3' and 5' positions." [] synonym: "G" RELATED [ChEBI:] synonym: "guanosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:16750 [Term] id: CHEBI:25305 name: methylguanine def: "A 2-aminopurine that is guanine bearing a single methyl substituent." [] relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:20702 is_a: CHEBI:25810 [Term] id: CHEBI:20689 name: 6-O-methylguanine is_a: CHEBI:25305 [Term] id: CHEBI:21803 name: 1-methylguanine def: "A methylguanine that has formula C6H7N5O." [] synonym: "N1-methylguanine" RELATED [ChemIDplus:] synonym: "2-amino-1-methyl-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc2[nH]cnc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RFLVMTUMFYRZCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:938-85-2 "CAS Registry Number" is_a: CHEBI:25305 [Term] id: CHEBI:21818 name: N(2)-methylguanine is_a: CHEBI:25305 [Term] id: CHEBI:1604 name: 3-methylguanine synonym: "3-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02230 "KEGG COMPOUND" xref: KEGG COMPOUND:2958-98-7 "CAS Registry Number" is_a: CHEBI:25305 [Term] id: CHEBI:27564 name: 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one alt_id: CHEBI:20133 def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "N(3)-methylguanine" RELATED [ChemIDplus:] synonym: "2-amino-3-methyl-3,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:981316 "Beilstein Registry Number" xref: ChemIDplus:2958-98-7 "CAS Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:46892 relationship: is_tautomer_of CHEBI:46893 [Term] id: CHEBI:46892 name: 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-3-methyl-3,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc(=O)c2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:979248 "Beilstein Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:27564 relationship: is_tautomer_of CHEBI:46893 [Term] id: CHEBI:46893 name: 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c2[nH]cnc2c(=O)[nH]c1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4424493 "Beilstein Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:27564 relationship: is_tautomer_of CHEBI:46892 [Term] id: CHEBI:2274 name: 7-methylguanine synonym: "7-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02242 "KEGG COMPOUND" is_a: CHEBI:25305 [Term] id: CHEBI:28664 name: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one alt_id: CHEBI:20793 def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-1,7-dihydro-7-methyl-6H-purin-6-one" RELATED [ChemIDplus:] synonym: "7-methylguanine" RELATED [ChemIDplus:] synonym: "2-amino-7-methylhypoxanthine" RELATED [ChemIDplus:] synonym: "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N(7)-methylguanine" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:174245 "Beilstein Registry Number" xref: NIST Chemistry WebBook:578-76-7 "CAS Registry Number" xref: Gmelin:201577 "Gmelin Registry Number" xref: ChemIDplus:578-76-7 "CAS Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:46894 relationship: is_tautomer_of CHEBI:46897 [Term] id: CHEBI:46894 name: 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2[nH]c(=N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1110391 "Beilstein Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:28664 relationship: is_tautomer_of CHEBI:46897 [Term] id: CHEBI:46897 name: 2-amino-7-methyl-7H-purin-6-ol def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-7-methyl-7H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2nc(N)nc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:647372 "Beilstein Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:28664 relationship: is_tautomer_of CHEBI:46894 [Term] id: CHEBI:24458 name: guanosines is_a: CHEBI:26399 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:25307 name: methylguanosine def: "Any guanosine carrying one or more methyl substituents." [] synonym: "methylguanosines" RELATED [ChEBI:] is_a: CHEBI:24458 [Term] id: CHEBI:19062 name: 1-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "1-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "m1g" RELATED [ChEBI:] synonym: "N1-Methylguanosine" RELATED [ChemIDplus:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTAIYTHAJQNQDW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-65-0 "CAS Registry Number" is_a: CHEBI:25307 [Term] id: CHEBI:19229 name: 2'-O-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "2-amino-9-(2-O-methyl-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "Gm19" RELATED [ChemIDplus:] synonym: "2'-O-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "gm" RELATED [ChEBI:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVYNGSFVYRPRCG-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:217668 "ChEMBL COMPOUND" xref: Beilstein:1227554 "Beilstein Registry Number" xref: ChemIDplus:2140-71-8 "CAS Registry Number" is_a: CHEBI:25307 [Term] id: CHEBI:64655 name: 2'-O-methylguanosine residue def: "The nucleoside residue formed from 2'-O-methylguanosine with linkages at the 2' and 5' positions." [] synonym: "2'-O-methylguanosine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:19229 [Term] id: CHEBI:19289 name: N(2),N(2)-dimethylguanosine def: "A methylguanosine that has formula C12H17N5O5." [] synonym: "N,N-dimethylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "m22g" RELATED [ChEBI:] synonym: "N(2),N(2)-Dimethylguanosine" EXACT [ChemIDplus:] synonym: "2-(dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "2,2-dimethylguanosine" RELATED [ChEBI:] synonym: "C12H17N5O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPURTUNRHNVGF-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-67-2 "CAS Registry Number" xref: Beilstein:47545 "Beilstein Registry Number" is_a: CHEBI:25307 [Term] id: CHEBI:19702 name: N(2)-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "N-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylguanosine" RELATED [ChemIDplus:] synonym: "7-Methylguanosine" RELATED [ChemIDplus:] synonym: "2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "m2g" RELATED [ChEBI:] synonym: "N(2)-Methylguanosine" EXACT [ChemIDplus:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLEHROROQDYRAW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-77-4 "CAS Registry Number" is_a: CHEBI:25307 [Term] id: CHEBI:20794 name: 7-methylguanosine alt_id: CHEBI:43882 def: "A positively charged methylguanosine in which a single methyl substituent is located at position 7." [] synonym: "2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "G" RELATED [ChEBI:] synonym: "m7g" RELATED [ChEBI:] synonym: "C11H16N5O5" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGHAROSJZRTIOK-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:3631436 "Reaxys Registry Number" xref: Beilstein:3631436 "Beilstein Registry Number" xref: ChemIDplus:20244-86-4 "CAS Registry Number" xref: PDBeChem:MG7 "PDBeChem" is_a: CHEBI:25307 [Term] id: CHEBI:52826 name: 7-methylguanosin-5'-yl group def: "A group formed by loss of a 5'-hydroxy group from the ribose moiety of 7-methylguanosine." [] synonym: "7-methylguanosin-5'-yl" RELATED [ChEBI:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24459 relationship: is_substituent_group_from CHEBI:20794 is_a: CHEBI:64769 [Term] id: CHEBI:63685 name: m(7)G5'ppp5'N(3'ppp5'N)n def: "A polynucleotide comprised of 7'-methylguanosine connected via a triphosphate linkage from its 5'-position to the 5'-position of a ribonucleotide, in turn connected through a (3'->5') triphosphate linkage to a chain of (3'->5') triphosphate-linked ribonucleotide residues. The number of nucleotide residues in the chain is between 1 and 8." [] synonym: "C15H21N5O17P3R(C4H5O12P3R)n" RELATED FORMULA [ChEBI:] xref: SUBMITTER:12198172 "PubMed citation" is_a: CHEBI:15986 relationship: has_functional_parent CHEBI:20794 [Term] id: CHEBI:39874 name: 3'-deoxyguanosine is_a: CHEBI:36987 is_a: CHEBI:24458 [Term] id: CHEBI:55418 name: nitroguanosine def: "Any guanosine containing a nitro group." [] synonym: "nitroguanosines" RELATED [ChEBI:] is_a: CHEBI:24458 [Term] id: CHEBI:55419 name: 8-nitroguanosine def: "Guanosine substituted at the purine 8-position by a nitro group." [] synonym: "2-imino-8-nitro-9-(beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N6O7" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGUOMRFOXYDMAH-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8941597 "Beilstein Registry Number" is_a: CHEBI:55418 [Term] id: CHEBI:55423 name: O(5')-nitroguanosine def: "Guanosine substituted at the ribosyl 5'-position by a nitro group." [] synonym: "2-imino-9-(5-O-nitro-beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-nitroguanosine" RELATED [ChEBI:] synonym: "C10H12N6O7" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N6O7/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(23-9)1-22-16(20)21/h2-3,5-6,9,17-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDMSKWVGJHQKV-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1180564 "Reaxys Registry Number" xref: Beilstein:1180564 "Beilstein Registry Number" is_a: CHEBI:55418 [Term] id: CHEBI:40304 name: 8-hydroxy-2'-deoxyguanosine alt_id: CHEBI:61068 def: "Guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage." [] synonym: "2'-deoxy-8-hydroxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Oxo-7-hydrodeoxyguanosine" RELATED [ChemIDplus:] synonym: "7,8-Dihydro-2'-deoxy-8-oxoguanosine" RELATED [ChemIDplus:] synonym: "8-Oxo-2'-deoxyguanine" RELATED [ChemIDplus:] synonym: "8-Oxo-dG" RELATED [ChemIDplus:] synonym: "8-Hydroxydeoxyguanosine" RELATED [ChemIDplus:] synonym: "8-Oxoguanosine" RELATED [ChemIDplus:] synonym: "8-Oxo-7,8-dihydro-2'-deoxyguanosine" RELATED [ChemIDplus:] synonym: "8-OHdG" RELATED [ChEBI:] synonym: "8-HYDROXY-2'-DEOXYGUANOSINE" EXACT [PDBeChem:] synonym: "8-oxo-2'-dG" RELATED [ChEBI:] synonym: "2'-deoxy-8-oxoguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCAJQHYUCKICQH-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB02502 "DrugBank" xref: DrugBank:88847-89-6 "CAS Registry Number" xref: PDBeChem:8HG "PDBeChem" xref: CiteXplore:20081197 "PubMed citation" xref: Beilstein:5994628 "Beilstein Registry Number" xref: Reaxys:5994628 "Reaxys Registry Number" xref: ChemIDplus:88847-89-6 "CAS Registry Number" xref: CiteXplore:9778313 "PubMed citation" xref: CiteXplore:11559029 "PubMed citation" xref: Reaxys:4882818 "Reaxys Registry Number" is_a: CHEBI:24458 relationship: has_role CHEBI:59163 [Term] id: CHEBI:61070 name: 8-chloro-2'-deoxyguanosine def: "An organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system." [] synonym: "8-chloro-2'-dG" RELATED [ChEBI:] synonym: "8-Cl-2'-dG" RELATED [ChEBI:] synonym: "8-chloro-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12ClN5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12ClN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMJGYHICYATNGZ-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20081197 "PubMed citation" xref: Reaxys:10193533 "Reaxys Registry Number" is_a: CHEBI:24458 is_a: CHEBI:36683 [Term] id: CHEBI:61072 name: 8-bromo-2'-deoxyguanosine def: "An organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system." [] synonym: "8-Br-2'-dG" RELATED [ChEBI:] synonym: "8-bromo-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-bromo-2'-dG" RELATED [ChEBI:] synonym: "C10H12BrN5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKDXZFVCXWXGBQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11393401 "PubMed citation" xref: Reaxys:572239 "Reaxys Registry Number" xref: CiteXplore:3861870 "PubMed citation" xref: CiteXplore:15686914 "PubMed citation" xref: CiteXplore:10937723 "PubMed citation" xref: CiteXplore:20081197 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:24458 [Term] id: CHEBI:62030 name: N(2)-carboxyethylguanosine def: "A guanosine derivative having a 1-carboxyethyl group attached at the N(2)-position." [] synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-alanine" RELATED [ChEBI:] synonym: "CEGA,B" RELATED [ChEBI:] synonym: "N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:] synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:] synonym: "CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4?,5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYXKXKDWVWQIOH-WEQFEWOPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7835846 "Reaxys Registry Number" xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:24458 [Term] id: CHEBI:62038 name: (R)-N(2)-carboxyethylguanosine def: "An N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (R)-configuration." [] synonym: "(R)-N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:] synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-D-alanine" RELATED [ChEBI:] synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYXKXKDWVWQIOH-QWEIRQIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:62030 [Term] id: CHEBI:62039 name: (S)-N(2)-carboxyethylguanosine def: "An N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (S)-configuration." [] synonym: "(S)-N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:] synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-L-alanine" RELATED [ChEBI:] synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYXKXKDWVWQIOH-LJRSMJOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:62030 [Term] id: CHEBI:62034 name: N(2)-carboxymethylguanosine def: "A guanosine derivative having a carboxymethyl group attached at the N(2)-position." [] synonym: "CMG" RELATED [ChEBI:] synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-glycine" RELATED [ChEBI:] synonym: "C12H15N5O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O7/c18-2-4-7(21)8(22)11(24-4)17-3-14-6-9(17)15-12(16-10(6)23)13-1-5(19)20/h3-4,7-8,11,18,21-22H,1-2H2,(H,19,20)(H2,13,15,16,23)/t4-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSAOPASVXKYEFD-TZQXKBMNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1181843 "Reaxys Registry Number" xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:24458 [Term] id: CHEBI:44605 name: 8-oxoguanine alt_id: CHEBI:29116 alt_id: CHEBI:44603 def: "A cyclic pseudoketone that has formula C5H3N5O2." [] synonym: "2-amino-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-OXOGUANINE" EXACT [PDBeChem:] synonym: "C5H3N5O2" RELATED FORMULA [PDBeChem:] synonym: "Nc1nc2=NC(=O)N=c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBKVUFQGVWHZIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82014-86-6 "CAS Registry Number" xref: PDBeChem:OXG "PDBeChem" relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:36588 [Term] id: CHEBI:30755 name: guanin-9-yl group synonym: "2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N5O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16235 is_a: CHEBI:52494 [Term] id: CHEBI:52617 name: 7,8-dihydro-8-oxoguanine def: "A cyclic pseudoketone that has formula C5H5N5O2." [] synonym: "8-oxoguanine" RELATED [UniProt:] synonym: "2-amino-7,9-dihydro-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxyguanine" RELATED [ChEBI:] synonym: "C5H5N5O2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGFIVUFZRGQRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5614-64-2 "CAS Registry Number" xref: ChEMBL:852683 "ChEMBL COMPOUND" is_a: CHEBI:36588 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:60801 name: guanyl deoxyribonucleotide residue def: "A deoxyribonucleotide residue in which the nucleobase moiety is guanine." [] is_a: CHEBI:55367 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:63635 name: valganciclovir def: "The L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine." [] synonym: "valganciclovir" RELATED INN [ChemIDplus:] synonym: "2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N6O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPVFJKSGQUFQAP-GKAPJAKFSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01610 "DrugBank" xref: Reaxys:14503833 "Reaxys Registry Number" xref: ChEMBL:775265 "ChEMBL COMPOUND" xref: KEGG DRUG:D02495 "KEGG DRUG" xref: ChemIDplus:175865-60-8 "CAS Registry Number" xref: Wikipedia:Valganciclovir "Wikipedia" is_a: CHEBI:26401 is_a: CHEBI:35855 relationship: has_functional_parent CHEBI:16235 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:36044 relationship: has_functional_parent CHEBI:465284 [Term] id: CHEBI:63612 name: nelarabine def: "A purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; pro-drug of ara-G." [] synonym: "9-(beta-D-arabinofuranosyl)-6-methoxy-9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nelzarabine" RELATED [KEGG DRUG:] synonym: "Arranon" RELATED BRAND_NAME [DrugBank:] synonym: "2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine" RELATED [ChemIDplus:] synonym: "nelzarabine" RELATED INN [KEGG DRUG:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXOXBSCIXZEQEQ-UHTZMRCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21353591 "PubMed citation" xref: CiteXplore:22184539 "PubMed citation" xref: CiteXplore:21190039 "PubMed citation" xref: CiteXplore:20043113 "PubMed citation" xref: KEGG DRUG:D06488 "KEGG DRUG" xref: KEGG DRUG:D05134 "KEGG DRUG" xref: KEGG DRUG:121032-29-9 "CAS Registry Number" xref: Reaxys:13568768 "Reaxys Registry Number" xref: CiteXplore:20796200 "PubMed citation" xref: CiteXplore:21737993 "PubMed citation" xref: CiteXplore:21320002 "PubMed citation" xref: CiteXplore:21151585 "PubMed citation" xref: DrugBank:DB01280 "DrugBank" xref: ChemIDplus:121032-29-9 "CAS Registry Number" xref: CiteXplore:20528871 "PubMed citation" xref: CiteXplore:21730354 "PubMed citation" xref: CiteXplore:21715318 "PubMed citation" xref: CiteXplore:19825456 "PubMed citation" xref: CiteXplore:20616909 "PubMed citation" xref: CiteXplore:18586926 "PubMed citation" xref: ChEMBL:775063 "ChEMBL COMPOUND" is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:38315 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:59517 relationship: has_role CHEBI:50266 [Term] id: CHEBI:63053 name: purmorphamine def: "Purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group." [] synonym: "9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H32N6O2" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)n1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(Oc3cccc4ccccc34)nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBHCRQFSFYWPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21354477 "PubMed citation" xref: CiteXplore:21345011 "PubMed citation" xref: Patent:US2004157864 "Patent" xref: ChEMBL:788416 "ChEMBL COMPOUND" xref: Reaxys:10500685 "Reaxys Registry Number" xref: CiteXplore:21898541 "PubMed citation" xref: CiteXplore:12465946 "PubMed citation" is_a: CHEBI:26401 relationship: has_parent_hydride CHEBI:35589 is_a: CHEBI:38785 relationship: has_role CHEBI:63054 [Term] id: CHEBI:35602 name: chromene synonym: "chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:23232 [Term] id: CHEBI:35601 name: 2H-chromene def: "A chromene that has formula C9H8O." [] synonym: "1,2-benzopyran" RELATED [ChemIDplus:] synonym: "2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "Delta-3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KYNSBQPICQTCGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:254-04-6 "CAS Registry Number" xref: ChemIDplus:254-04-6 "CAS Registry Number" xref: Beilstein:109871 "Beilstein Registry Number" is_a: CHEBI:35602 relationship: is_tautomer_of CHEBI:35603 [Term] id: CHEBI:2367 name: abyssinone I def: "A monohydroxyflavanone that has formula C20H18O4." [] synonym: "Abyssinone I" EXACT [KEGG COMPOUND:] synonym: "(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MITHUEHYZARDCT-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:546262 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09318 "KEGG COMPOUND" xref: KEGG COMPOUND:77263-07-1 "CAS Registry Number" xref: LIPID MAPS:LMPK12140050 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:35601 is_a: CHEBI:38748 [Term] id: CHEBI:35603 name: 4H-chromene def: "A chromene that has formula C9H8O." [] synonym: "4H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1C=COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCIDEANDDNSHQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:111589 "Beilstein Registry Number" xref: NIST Chemistry WebBook:254-03-5 "CAS Registry Number" is_a: CHEBI:35602 relationship: is_tautomer_of CHEBI:35601 [Term] id: CHEBI:27601 name: pteridine alt_id: CHEBI:26372 alt_id: CHEBI:8626 def: "An ortho-fused heteroarene that has formula C6H4N4." [] synonym: "1,3,5,8-tetraazanaphthalene" RELATED [ChemIDplus:] synonym: "azinepurine" RELATED [ChemIDplus:] synonym: "pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pteridine" EXACT [KEGG COMPOUND:] synonym: "C6H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cnc2ncncc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPNGPNLZQNNVQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:364077 "Gmelin Registry Number" xref: Beilstein:115341 "Beilstein Registry Number" xref: ChemIDplus:91-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C07581 "KEGG COMPOUND" xref: KEGG COMPOUND:91-18-9 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:50893 is_a: CHEBI:52362 is_a: CHEBI:26373 [Term] id: CHEBI:36114 name: chromenylium def: "A chromene that has formula C9H7O." [] synonym: "chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromenium" RELATED [ChEBI:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[o+]cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPBGLQJDCUZXEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1562952 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:23232 [Term] id: CHEBI:36117 name: isochromene synonym: "isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38761 [Term] id: CHEBI:36115 name: 1H-isochromene def: "An isochromene that has formula C9H8O." [] synonym: "1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1OC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFJCPDOGFAYSTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109937 "Beilstein Registry Number" is_a: CHEBI:36117 relationship: is_tautomer_of CHEBI:36116 [Term] id: CHEBI:36116 name: 3H-isochromene def: "An isochromene that has formula C9H8O." [] synonym: "3H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1OC=c2ccccc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PRZZTRULFLCGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36117 relationship: is_tautomer_of CHEBI:36115 [Term] id: CHEBI:36119 name: isochromenylium def: "An isochromene that has formula C9H7O." [] synonym: "isochromenium" RELATED [ChEBI:] synonym: "isochromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c[o+]ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQZLFOAQOCSCBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38761 [Term] id: CHEBI:36597 name: phthalazine def: "An azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines." [] synonym: "benzopyridazine" RELATED [ChEBI:] synonym: "benzo[d]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "2,3-benzodiazine" RELATED [ChemIDplus:] synonym: "phthalazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cnncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFSXCDWNBUNEEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:218064 "Gmelin Registry Number" xref: Reaxys:109240 "Reaxys Registry Number" xref: NIST Chemistry WebBook:253-52-1 "CAS Registry Number" xref: CiteXplore:21169055 "PubMed citation" xref: CiteXplore:21940905 "PubMed citation" xref: Beilstein:109240 "Beilstein Registry Number" xref: Wikipedia:Phthalazine "Wikipedia" xref: ChEMBL:1161796 "ChEMBL COMPOUND" xref: ChemIDplus:253-52-1 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38768 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:36616 name: quinoxaline def: "An azaarene that is the 1,4-diaza analogue of naphthalene. The parent of the class of quinoxalines." [] synonym: "benzo[a]pyrazine" RELATED [NIST Chemistry WebBook:] synonym: "benzopyrazine" RELATED [ChEBI:] synonym: "1,4-benzodiazine" RELATED [ChemIDplus:] synonym: "1,4-naphthyridine" RELATED [NIST Chemistry WebBook:] synonym: "benzoparadiazine" RELATED [ChemIDplus:] synonym: "1,4-diazanaphthalene" RELATED [ChemIDplus:] synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC:] synonym: "Chinoxalin" RELATED [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCHRSMBECNVNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109351 "Beilstein Registry Number" xref: NIST Chemistry WebBook:91-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C18575 "KEGG COMPOUND" xref: ChemIDplus:91-19-0 "CAS Registry Number" xref: Reaxys:109351 "Reaxys Registry Number" xref: ChEMBL:159843 "ChEMBL COMPOUND" xref: Wikipedia:Quinoxaline "Wikipedia" xref: Gmelin:82755 "Gmelin Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38771 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:38890 name: quinoxalin-2-ol def: "A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2." [] synonym: "quinoxalin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyquinoxaline" RELATED [ChemIDplus:] synonym: "Quinoxalin-2-one" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFRYUAVNPBUEIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17701694 "PubMed citation" xref: CiteXplore:17295279 "PubMed citation" xref: Beilstein:606883 "Beilstein Registry Number" xref: CiteXplore:15606981 "PubMed citation" xref: ChemIDplus:1196-57-2 "CAS Registry Number" xref: Reaxys:606883 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:36616 is_a: CHEBI:38891 relationship: has_role CHEBI:25212 [Term] id: CHEBI:36617 name: cinnoline def: "An azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines." [] synonym: "cinnoline" EXACT IUPAC_NAME [IUPAC:] synonym: "benzopyridazine" RELATED [ChEBI:] synonym: "1,2-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "1,2-benzodiazine" RELATED [ChemIDplus:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCZVZNOTHYJIEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:253-66-7 "CAS Registry Number" xref: ChemIDplus:253-66-7 "CAS Registry Number" xref: Beilstein:109227 "Beilstein Registry Number" xref: ChEMBL:568435 "ChEMBL COMPOUND" xref: Wikipedia:Cinnoline "Wikipedia" xref: Gmelin:1126565 "Gmelin Registry Number" xref: Reaxys:109227 "Reaxys Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38770 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:36620 name: quinolizine synonym: "quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38063 [Term] id: CHEBI:36618 name: 4H-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "4H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C=CC=CN12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GDRVFDDBLLKWRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36619 relationship: is_tautomer_of CHEBI:36645 [Term] id: CHEBI:36619 name: 9aH-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "9aH-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C=CC=CN2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKOSGWKYFINVGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36618 relationship: is_tautomer_of CHEBI:36645 [Term] id: CHEBI:36645 name: 2H-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CN2C=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHBPDRSACQBQET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36618 relationship: is_tautomer_of CHEBI:36619 [Term] id: CHEBI:36621 name: quinazoline def: "An ortho-fused heteroarene that has formula C8H6N2." [] synonym: "5,6-benzopyrimidine" RELATED [ChemIDplus:] synonym: "1,3-benzodiazine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[a]pyrimidine" RELATED [ChEBI:] synonym: "1,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "Chinazolin" RELATED [ChEBI:] synonym: "phenmiazine" RELATED [ChemIDplus:] synonym: "quinazoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2ncncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWVCLYRUEFBMGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:253-82-7 "CAS Registry Number" xref: NIST Chemistry WebBook:253-82-7 "CAS Registry Number" xref: Gmelin:663230 "Gmelin Registry Number" xref: ChEMBL:181747 "ChEMBL COMPOUND" xref: Beilstein:109370 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38530 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:36622 name: benzimidazole def: "Benzimidazole is a heterocyclic organic compound comprising fused benzene and imidazole rings." [] synonym: "Benzimidazol" RELATED [ChEBI:] synonym: "benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:22715 [Term] id: CHEBI:41275 name: 1H-benzimidazole alt_id: CHEBI:41272 alt_id: CHEBI:3028 def: "The 1H-tautomer of benzimidazole." [] synonym: "BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Hbzim" RELATED [IUPAC:] synonym: "benzoglyoxaline" RELATED [ChemIDplus:] synonym: "Hbim" RELATED [IUPAC:] synonym: "1,3-benzodiazole" RELATED [ChemIDplus:] synonym: "1,3-diazaindene" RELATED [ChemIDplus:] synonym: "azindole" RELATED [ChemIDplus:] synonym: "Benzimidazole" RELATED [KEGG COMPOUND:] synonym: "benzimidazole" RELATED [IUPAC:] synonym: "o-benzimidazole" RELATED [NIST Chemistry WebBook:] synonym: "C7H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8070089 "PubMed citation" xref: ChEMBL:211896 "ChEMBL COMPOUND" xref: PDBeChem:BZI "PDBeChem" xref: KEGG COMPOUND:51-17-2 "CAS Registry Number" xref: ChemIDplus:51-17-2 "CAS Registry Number" xref: Beilstein:109682 "Beilstein Registry Number" xref: NIST Chemistry WebBook:51-17-2 "CAS Registry Number" xref: Gmelin:3106 "Gmelin Registry Number" xref: KEGG COMPOUND:C02009 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:33173 is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:36623 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36641 is_a: CHEBI:38180 [Term] id: CHEBI:45979 name: thiabendazole alt_id: CHEBI:45977 alt_id: CHEBI:9526 def: "A benzimidazole that has formula C10H7N3S." [] synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "Mintezol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "TBZ" RELATED [ChemIDplus:] synonym: "MK 360" RELATED [ChemIDplus:] synonym: "Thiabendazole" EXACT [KEGG COMPOUND:] synonym: "Equizole" RELATED BRAND_NAME [ChemIDplus:] synonym: "4-(2-benzimidazolyl)thiazole" RELATED [ChemIDplus:] synonym: "Tiabendazole" RELATED [KEGG COMPOUND:] synonym: "Thibenzole" RELATED BRAND_NAME [ChemIDplus:] synonym: "C10H7N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]c(nc2c1)-c1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3017415 "Patent" xref: ChEMBL:126590 "ChEMBL COMPOUND" xref: Wikipedia:Thiabendazole "Wikipedia" xref: DrugBank:DB00730 "DrugBank" xref: PDBeChem:TMG "PDBeChem" xref: KEGG DRUG:D00372 "KEGG DRUG" xref: Beilstein:611403 "Beilstein Registry Number" xref: ChemIDplus:148-79-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:41275 is_a: CHEBI:22715 relationship: has_role CHEBI:35444 [Term] id: CHEBI:40205 name: 5-methyl-1H-benzimidazole alt_id: CHEBI:40201 alt_id: CHEBI:33069 def: "A member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group." [] synonym: "5-METHYLBENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "5-methyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methyl-1H-benzimidazole" RELATED [PDBeChem:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2628 "Reaxys Registry Number" xref: ChEMBL:361610 "ChEMBL COMPOUND" xref: PDBeChem:5MB "PDBeChem" xref: Beilstein:2628 "Beilstein Registry Number" xref: ChemIDplus:614-97-1 "CAS Registry Number" xref: NIST Chemistry WebBook:614-97-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:41275 is_a: CHEBI:24780 [Term] id: CHEBI:6704 name: mebendazole def: "A benzimidazole that has formula C16H13N3O3." [] synonym: "Mebendazole" EXACT [KEGG COMPOUND:] synonym: "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "MBDZ" RELATED [ChemIDplus:] synonym: "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vermox" RELATED [ChemIDplus:] synonym: "C16H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXLLQIJSORQAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:759809 "Beilstein Registry Number" xref: KEGG DRUG:D00368 "KEGG DRUG" xref: ChEMBL:129637 "ChEMBL COMPOUND" xref: ChemIDplus:31431-39-7 "CAS Registry Number" xref: Wikipedia:Mebendazole "Wikipedia" relationship: has_role CHEBI:35444 relationship: has_parent_hydride CHEBI:41275 is_a: CHEBI:22715 relationship: has_role CHEBI:60832 relationship: has_role CHEBI:61951 [Term] id: CHEBI:36623 name: 4H-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "4H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2N=CN=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSTRESXSGAUGKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36641 [Term] id: CHEBI:36639 name: 2H-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "2H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1N=c2ccccc2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLMVLMCSXDIGSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36623 relationship: is_tautomer_of CHEBI:36641 [Term] id: CHEBI:36641 name: 3aH-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "3aH-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC2N=CN=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRKAZVNMMPXRKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36623 [Term] id: CHEBI:36624 name: naphthyridine synonym: "naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:50893 is_a: CHEBI:52362 [Term] id: CHEBI:36625 name: 1,5-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,5-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "1,5-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,5-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMLKTERJLVWEJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:254-79-5 "CAS Registry Number" xref: Beilstein:109350 "Beilstein Registry Number" xref: ChEMBL:568170 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:254-79-5 "CAS Registry Number" xref: Gmelin:279001 "Gmelin Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36626 name: 1,7-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,7-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXBVNILGVJVVMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:253-69-0 "CAS Registry Number" xref: ChemIDplus:253-69-0 "CAS Registry Number" xref: Beilstein:109360 "Beilstein Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36627 name: 1,6-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,6-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ccncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSOSXKMEQPYESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:253-72-5 "CAS Registry Number" xref: Gmelin:2399721 "Gmelin Registry Number" xref: ChemIDplus:253-72-5 "CAS Registry Number" xref: Beilstein:109369 "Beilstein Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36628 name: 1,8-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,8-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "napy" RELATED [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLBAYUMRQUHISI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:254-60-4 "CAS Registry Number" xref: Beilstein:109347 "Beilstein Registry Number" xref: ChemIDplus:254-60-4 "CAS Registry Number" xref: Gmelin:27124 "Gmelin Registry Number" xref: ChEMBL:528271 "ChEMBL COMPOUND" is_a: CHEBI:36624 [Term] id: CHEBI:36629 name: 2,7-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "2,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccncc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCMMECMKVPHMDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109228 "Beilstein Registry Number" xref: ChemIDplus:253-45-2 "CAS Registry Number" xref: NIST Chemistry WebBook:253-45-2 "CAS Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:2374 name: acanthicifoline def: "A cyclic pseudoketone that has formula C10H12N2O2." [] synonym: "Acanthicifoline" EXACT [KEGG COMPOUND:] synonym: "5-methoxy-1-methyl-1,4-dihydro-2,7-naphthyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cncc2C(C)NC(=O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJALGZAHYXCKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09907 "KEGG COMPOUND" xref: KEGG COMPOUND:76193-60-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36629 is_a: CHEBI:36588 [Term] id: CHEBI:36630 name: 2,6-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cnccc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSNMISUJOQAFRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606137 "Beilstein Registry Number" xref: ChemIDplus:253-50-9 "CAS Registry Number" xref: Gmelin:1043067 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-50-9 "CAS Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36646 name: quinolizinium def: "A quinolizine that has formula C9H8N." [] synonym: "2,5-didehydro-2H-quinolizin-5-ium" RELATED [IUPAC:] synonym: "4a-azonianaphthalene" RELATED [IUPAC:] synonym: "quinolizinium" EXACT [IUPAC:] synonym: "5lambda(5)-quinolizin-5-ylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] synonym: "c1cc[n+]2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUOHRXPYGSKUGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1423269 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38063 [Term] id: CHEBI:36671 name: indazole synonym: "indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38769 is_a: CHEBI:38180 [Term] id: CHEBI:36669 name: 1H-indazole def: "An indazole that has formula C7H6N2." [] synonym: "2-azaindole" RELATED [NIST Chemistry WebBook:] synonym: "1,2-diazaindene" RELATED [ChemIDplus:] synonym: "1H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-benzopyrazole" RELATED [NIST Chemistry WebBook:] synonym: "indazole" RELATED [ChemIDplus:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[nH]ncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXOFTOLAUCFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:271-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:271-44-3 "CAS Registry Number" xref: ChEMBL:242564 "ChEMBL COMPOUND" is_a: CHEBI:36671 relationship: is_tautomer_of CHEBI:36670 [Term] id: CHEBI:36670 name: 2H-indazole def: "An indazole that has formula C7H6N2." [] synonym: "2H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2n[nH]cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXOFTOLAUCFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36671 relationship: is_tautomer_of CHEBI:36669 [Term] id: CHEBI:36672 name: pyrrolizine synonym: "pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38522 [Term] id: CHEBI:36653 name: 1H-pyrrolizine def: "A pyrrolizine that has formula C7H7N." [] synonym: "1H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cn2cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODMMNALOCMNQJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36672 relationship: is_tautomer_of CHEBI:36673 [Term] id: CHEBI:36673 name: 3H-pyrrolizine def: "A pyrrolizine that has formula C7H7N." [] synonym: "3H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccn12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHONATOJHSQDPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36672 relationship: is_tautomer_of CHEBI:36653 [Term] id: CHEBI:36790 name: benzofuran synonym: "benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35259 is_a: CHEBI:35570 [Term] id: CHEBI:35260 name: 1-benzofuran alt_id: CHEBI:33075 alt_id: CHEBI:34570 alt_id: CHEBI:41220 def: "A benzofuran that has formula C8H6O." [] synonym: "1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "coumarone" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]furan" RELATED [NIST Chemistry WebBook:] synonym: "cumarone" RELATED [NIST Chemistry WebBook:] synonym: "coumaron" RELATED [ChemIDplus:] synonym: "Benzofuran" RELATED [KEGG COMPOUND:] synonym: "BENZOFURAN" RELATED [PDBeChem:] synonym: "C8H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2occc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:422291 "ChEMBL COMPOUND" xref: Gmelin:260881 "Gmelin Registry Number" xref: NIST Chemistry WebBook:271-89-6 "CAS Registry Number" xref: ChemIDplus:271-89-6 "CAS Registry Number" xref: Beilstein:107704 "Beilstein Registry Number" xref: KEGG COMPOUND:271-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C14512 "KEGG COMPOUND" xref: PDBeChem:BZF "PDBeChem" is_a: CHEBI:36790 is_a: CHEBI:38830 [Term] id: CHEBI:35261 name: 2-benzofuran def: "A benzofuran that has formula C8H6O." [] synonym: "2-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "isobenzofuran" RELATED [IUPAC:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cocc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXGVMFHEKMGWMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1305644 "Beilstein Registry Number" is_a: CHEBI:36790 is_a: CHEBI:38831 [Term] id: CHEBI:35857 name: benzothiophene synonym: "benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38767 [Term] id: CHEBI:35858 name: 1-benzothiophene def: "A benzothiophene that has formula C8H6S." [] synonym: "1-thiaindene" RELATED [ChemIDplus:] synonym: "benzothiofuran" RELATED [ChemIDplus:] synonym: "benzo[b]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "thianaphthene" RELATED [ChemIDplus:] synonym: "1-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6S" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2sccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCEHBMOGCRZNNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142782 "Gmelin Registry Number" xref: ChemIDplus:95-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-15-8 "CAS Registry Number" xref: ChEMBL:242766 "ChEMBL COMPOUND" xref: Beilstein:80580 "Beilstein Registry Number" is_a: CHEBI:35857 is_a: CHEBI:38836 [Term] id: CHEBI:36953 name: 2-benzothiophene def: "A benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4." [] synonym: "benzo[c]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "2-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "isobenzothiophene" RELATED [ChEBI:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cscc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=LYTMVABTDYMBQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:270-82-6 "CAS Registry Number" xref: Gmelin:874374 "Gmelin Registry Number" xref: Beilstein:1280862 "Beilstein Registry Number" xref: NIST Chemistry WebBook:270-82-6 "CAS Registry Number" xref: Reaxys:1280862 "Reaxys Registry Number" xref: Wikipedia:Benzo(c)thiophene "Wikipedia" is_a: CHEBI:35857 is_a: CHEBI:38837 [Term] id: CHEBI:38430 name: 1-benzazepine def: "A benzazepine that has formula C10H9N." [] synonym: "1H-1-benzazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "N1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFQCHIDRBIESA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1363726 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:35676 is_a: CHEBI:38180 [Term] id: CHEBI:38431 name: 1,4-benzodiazepine def: "A benzodiazepine that has formula C9H8N2." [] synonym: "1H-1,4-benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "N1C=CN=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUJAGMICFDYKNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:264-64-2 "CAS Registry Number" is_a: CHEBI:22720 is_a: CHEBI:35570 [Term] id: CHEBI:5103 name: flumazenil def: "A 1,4-benzodiazepine that has formula C15H14FN3O3." [] synonym: "flumazenilum" RELATED INN [ChemIDplus:] synonym: "ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "flumazenilo" RELATED INN [ChemIDplus:] synonym: "Lanexat" RELATED BRAND_NAME [DrugBank:] synonym: "Anexate" RELATED BRAND_NAME [DrugBank:] synonym: "flumazenil" RELATED INN [ChemIDplus:] synonym: "C15H14FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ncn2-c3ccc(F)cc3C(=O)N(C)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00697 "KEGG DRUG" xref: ChemIDplus:78755-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07825 "KEGG COMPOUND" xref: Beilstein:4763661 "Beilstein Registry Number" xref: Wikipedia:Flumazenil "Wikipedia" xref: DrugBank:DB01205 "DrugBank" xref: ChEMBL:100635 "ChEMBL COMPOUND" is_a: CHEBI:38431 relationship: has_role CHEBI:50247 relationship: has_role CHEBI:50267 relationship: has_role CHEBI:50268 [Term] id: CHEBI:38581 name: oxazolo[4,5-b]pyridine def: "An oxazolopyridine that has formula C6H4N2O." [] synonym: "[1,3]oxazolo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ncoc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNNHQVPFZIFNFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3537692 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38765 [Term] id: CHEBI:38580 name: oxazolo[4,5-b]pyridin-2(3H)-one def: "A lactone that has formula C6H4N2O2." [] synonym: "Oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] synonym: "[1,3]oxazolo[4,5-b]pyridin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "O=c1[nH]c2ncccc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=OVLXOTUWFLHWQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:125648 "Beilstein Registry Number" xref: ChEMBL:260138 "ChEMBL COMPOUND" xref: ChemIDplus:60832-72-6 "CAS Registry Number" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:38581 [Term] id: CHEBI:35874 name: imidazo[1,2-c]pyrimidine def: "An imidazopyrimidine that has formula C6H5N3." [] synonym: "imidazo[1,2-c]pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cc2nccn2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQWQQQGKMHENOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606563 "Beilstein Registry Number" is_a: CHEBI:35875 is_a: CHEBI:35570 is_a: CHEBI:38180 [Term] id: CHEBI:29147 name: 3,N(4)-ethenocytosine def: "An organic heterobicyclic compound that has formula C6H5N3O." [] synonym: "ethenocytosine" RELATED [ChEBI:] synonym: "imidazo[1,2-c]pyrimidin-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,N(4)-Ethanocytosine" RELATED [ChemIDplus:] synonym: "C6H5N3O" RELATED FORMULA [ChemIDplus:] synonym: "C6H5N3O" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]ccc2nccn12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GICKXGZWALFYHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55662-66-3 "CAS Registry Number" xref: Beilstein:607434 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16040 relationship: has_parent_hydride CHEBI:35874 relationship: has_role CHEBI:25435 is_a: CHEBI:27171 [Term] id: CHEBI:38814 name: 1,3-benzoxazole def: "A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5." [] synonym: "Benzoxazole" RELATED [ChemIDplus:] synonym: "1-Oxa-3-aza-1H-indene" RELATED [ChemIDplus:] synonym: "1-Oxa-3-azaindene" RELATED [ChemIDplus:] synonym: "1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "c1ccc2ocnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMCBBGGLRIHSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109467 "Beilstein Registry Number" xref: Reaxys:109467 "Reaxys Registry Number" xref: Wikipedia:Benzoxazole "Wikipedia" xref: ChemIDplus:273-53-0 "CAS Registry Number" xref: NIST Chemistry WebBook:273-53-0 "CAS Registry Number" xref: ChEMBL:568171 "ChEMBL COMPOUND" is_a: CHEBI:35570 is_a: CHEBI:51548 [Term] id: CHEBI:39097 name: benzotriazine synonym: "benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:86089-80-7 "CAS Registry Number" is_a: CHEBI:38180 is_a: CHEBI:35570 is_a: CHEBI:50893 is_a: CHEBI:51361 [Term] id: CHEBI:38011 name: 1,2,4-benzotriazine def: "A benzotriazine that has formula C7H5N3." [] synonym: "1,2,4-Benzotriazene" RELATED [ChemIDplus:] synonym: "1,2,4-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2nncnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDAXJBDYNVDMDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:254-87-5 "CAS Registry Number" xref: Beilstein:111679 "Beilstein Registry Number" is_a: CHEBI:39097 [Term] id: CHEBI:38010 name: apazone def: "A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid." [] synonym: "Azapropazon" RELATED [ChemIDplus:] synonym: "azapropazonum" RELATED INN [ChemIDplus:] synonym: "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "azapropazona" RELATED INN [ChemIDplus:] synonym: "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "Azapropazone" RELATED [ChemIDplus:] synonym: "C16H20N4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHPHYZQRGLTBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02966 "KEGG DRUG" xref: Patent:FR1440629 "Patent" xref: Beilstein:623763 "Beilstein Registry Number" xref: Patent:US3349088 "Patent" xref: Patent:US348024 "Patent" xref: ChEMBL:1089360 "ChEMBL COMPOUND" xref: ChemIDplus:13539-59-8 "CAS Registry Number" xref: KEGG DRUG:13539-59-8 "CAS Registry Number" xref: Reaxys:623763 "Reaxys Registry Number" relationship: has_role CHEBI:35841 relationship: has_role CHEBI:35475 relationship: has_parent_hydride CHEBI:38011 is_a: CHEBI:51361 [Term] id: CHEBI:38586 name: 1,2,3-benzotriazine def: "A benzotriazine that has formula C7H5N3." [] synonym: "1,2,3-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nnncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWQPOVKKUWUEKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:606374 "Beilstein Registry Number" is_a: CHEBI:39097 [Term] id: CHEBI:50092 name: 1H-pyrazolo[4,3-d]pyrimidine def: "A mancude organic heterobicyclic parent that has formula C5H4N4." [] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1ncc2[nH]ncc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=APXRHPDHORGIEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3198 "Beilstein Registry Number" is_a: CHEBI:35570 [Term] id: CHEBI:40279 name: allopurinol alt_id: CHEBI:2601 alt_id: CHEBI:40276 def: "A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring." [] synonym: "4-Hydroxy-3,4-pyrazolopyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "AL-100" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolyl(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolopyrimidine" RELATED [ChemIDplus:] synonym: "Allopurinolum" RELATED [ChemIDplus:] synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one" RELATED [ChemIDplus:] synonym: "4H-Pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "4'-Hydroxypyrazolol(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "Alopurinol" RELATED [ChemIDplus:] synonym: "Zyloprim (TN)" RELATED [KEGG DRUG:] synonym: "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "1H-Pyrazolo(3,4-d)pyrimidin-4-ol" RELATED [ChemIDplus:] synonym: "Allopurinol" EXACT [KEGG DRUG:] synonym: "4-HPP" RELATED [NIST Chemistry WebBook:] synonym: "1H-pyrazolo[3,4-d]pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O" RELATED FORMULA [KEGG DRUG:] synonym: "Oc1ncnc2[nH]ncc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:608611 "Beilstein Registry Number" xref: Wikipedia:Allopurinol "Wikipedia" xref: DrugBank:DB00437 "DrugBank" xref: ChEMBL:495607 "ChEMBL COMPOUND" xref: CiteXplore:7602118 "PubMed citation" xref: ChemIDplus:315-30-0 "CAS Registry Number" xref: KEGG DRUG:D00224 "KEGG DRUG" xref: KEGG DRUG:315-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:315-30-0 "CAS Registry Number" relationship: has_parent_hydride CHEBI:50092 is_a: CHEBI:27171 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35634 [Term] id: CHEBI:51554 name: 1,2-benzoxazole def: "A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5." [] synonym: "benz(d)isoxazole" RELATED [ChEBI:] synonym: "4,5-Benzisoxazole" RELATED [NIST Chemistry WebBook:] synonym: "1,2-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Oxa-2-aza-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "Indoxazene" RELATED [NIST Chemistry WebBook:] synonym: "benzisoxazole" RELATED [ChEBI:] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "c1ccc2oncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTZQTRPPVKQPFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2154 "Beilstein Registry Number" xref: ChEMBL:233084 "ChEMBL COMPOUND" xref: ChemIDplus:271-95-4 "CAS Registry Number" xref: Reaxys:2154 "Reaxys Registry Number" xref: NIST Chemistry WebBook:271-95-4 "CAS Registry Number" xref: Wikipedia:Benzisoxazole "Wikipedia" is_a: CHEBI:51545 is_a: CHEBI:35570 [Term] id: CHEBI:51555 name: 2,1-benzoxazole def: "A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4." [] synonym: "2,1-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,1-Benzisoxazole" RELATED [ChemIDplus:] synonym: "Anthranil" RELATED [ChemIDplus:] synonym: "Benz(c)isoxazole" RELATED [ChemIDplus:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2nocc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZKCAHQKNJXICB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:271-58-9 "CAS Registry Number" xref: NIST Chemistry WebBook:271-58-9 "CAS Registry Number" xref: Beilstein:2222 "Beilstein Registry Number" xref: ChEMBL:568173 "ChEMBL COMPOUND" xref: Reaxys:2222 "Reaxys Registry Number" is_a: CHEBI:51546 is_a: CHEBI:35570 [Term] id: CHEBI:36416 name: mancude organic heterotricyclic parent synonym: "mancude-ring organic heterotricyclic parents" RELATED [ChEBI:] synonym: "mancude organic heterotricyclic parents" RELATED [ChEBI:] is_a: CHEBI:35571 is_a: CHEBI:26979 [Term] id: CHEBI:36417 name: phenanthroline synonym: "phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12678-01-2 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:48835 [Term] id: CHEBI:44975 name: 1,10-phenanthroline alt_id: CHEBI:476 alt_id: CHEBI:44973 def: "A phenanthroline that has formula C12H8N2." [] synonym: "o-Phenanthroline" RELATED [KEGG COMPOUND:] synonym: "1,10-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-diazaphenanthrene" RELATED [ChemIDplus:] synonym: "1,10-Phenanthroline" EXACT [KEGG COMPOUND:] synonym: "phen" RELATED [IUPAC:] synonym: "orthophenanthroline" RELATED [ChemIDplus:] synonym: "1,10-PHENANTHROLINE" EXACT [PDBeChem:] synonym: "C12H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cnc2c(c1)ccc1cccnc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:154715 "ChEMBL COMPOUND" xref: Gmelin:4040 "Gmelin Registry Number" xref: ChemIDplus:66-71-7 "CAS Registry Number" xref: NIST Chemistry WebBook:66-71-7 "CAS Registry Number" xref: Beilstein:126461 "Beilstein Registry Number" xref: KEGG COMPOUND:C00604 "KEGG COMPOUND" xref: KEGG COMPOUND:66-71-7 "CAS Registry Number" xref: PDBeChem:PHN "PDBeChem" is_a: CHEBI:36417 [Term] id: CHEBI:36418 name: 1,7-phenanthroline def: "A phenanthroline that has formula C12H8N2." [] synonym: "1,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2c(c1)ccc1ncccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZKOMUDCMCEDTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:230-46-6 "CAS Registry Number" xref: Beilstein:4759 "Beilstein Registry Number" xref: NIST Chemistry WebBook:230-46-6 "CAS Registry Number" xref: Gmelin:306761 "Gmelin Registry Number" xref: ChEMBL:1053591 "ChEMBL COMPOUND" is_a: CHEBI:36417 [Term] id: CHEBI:36419 name: 4,7-phenanthroline def: "A phenanthroline that has formula C12H8N2." [] synonym: "4,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ccc3ncccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DATYUTWESAKQQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:230-07-9 "CAS Registry Number" xref: ChemIDplus:230-07-9 "CAS Registry Number" xref: Gmelin:218514 "Gmelin Registry Number" xref: ChEMBL:227754 "ChEMBL COMPOUND" xref: Beilstein:126303 "Beilstein Registry Number" is_a: CHEBI:36417 [Term] id: CHEBI:59141 name: phanquone def: "The 5,6-diketo derivative of 4,7-phenanthroline." [] synonym: "Phanchinonum" RELATED [ChemIDplus:] synonym: "4,7-Phenanthroline-5,6-dione" RELATED [ChEBI:] synonym: "fanquinona" RELATED INN [ChemIDplus:] synonym: "phanquinonum" RELATED INN [ChemIDplus:] synonym: "Phanquinone" RELATED [ChemIDplus:] synonym: "Entobex" RELATED [ChemIDplus:] synonym: "4,7-Phenanthrolene-5,6-quinone" RELATED [ChemIDplus:] synonym: "Enthohex" RELATED [ChemIDplus:] synonym: "4,7-phenanthroline-5,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C(=O)c2ncccc2-c2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLPADTBFADIFKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:365810 "Gmelin Registry Number" xref: ChemIDplus:84-12-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:160657 "Beilstein Registry Number" xref: ChEMBL:686457 "ChEMBL COMPOUND" is_a: CHEBI:36141 relationship: has_parent_hydride CHEBI:36419 [Term] id: CHEBI:36421 name: phenanthridine def: "An azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines." [] synonym: "3,4-benzoquinoline" RELATED [NIST Chemistry WebBook:] synonym: "9-azaphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phenanthridine" RELATED [ChemIDplus:] synonym: "3,4-benzoisoquinoline" RELATED [ChemIDplus:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cnc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Phenanthridine "Wikipedia" xref: Reaxys:120204 "Reaxys Registry Number" xref: ChEMBL:616135 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:229-87-8 "CAS Registry Number" xref: Beilstein:120204 "Beilstein Registry Number" xref: CiteXplore:18522130 "PubMed citation" xref: ChemIDplus:229-87-8 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:51245 is_a: CHEBI:50893 [Term] id: CHEBI:42478 name: ethidium def: "The fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA." [] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "homidium" RELATED [ChemIDplus:] synonym: "ETHIDIUM" EXACT [PDBeChem:] synonym: "ethidium cation" RELATED [ChemIDplus:] synonym: "C21H20N3" RELATED FORMULA [ChEBI:] synonym: "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTANTQQOYSUMLC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3627183 "Beilstein Registry Number" xref: ChEMBL:174666 "ChEMBL COMPOUND" xref: PDBeChem:ET "PDBeChem" xref: Gmelin:981639 "Gmelin Registry Number" xref: ChemIDplus:3546-21-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36421 relationship: has_role CHEBI:24853 is_a: CHEBI:51245 relationship: has_role CHEBI:51217 [Term] id: CHEBI:36420 name: acridine def: "A member of the acridines that has formula C13H9N." [] synonym: "dibenzo[b,e]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,3-benzoquinoline" RELATED [ChemIDplus:] synonym: "10-azaanthracene" RELATED [ChemIDplus:] synonym: "acrydine" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-dibenzopyridine" RELATED [ChemIDplus:] synonym: "acridine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[b]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "9-azaanthracene" RELATED [ChemIDplus:] synonym: "Akridin" RELATED [NIST Chemistry WebBook:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZBUGLKDJFMEHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:143403 "Gmelin Registry Number" xref: ChEMBL:159842 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:260-94-6 "CAS Registry Number" xref: ChemIDplus:260-94-6 "CAS Registry Number" xref: Beilstein:120200 "Beilstein Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:22213 [Term] id: CHEBI:3391 name: carbazole synonym: "Carbazole" EXACT [KEGG COMPOUND:] synonym: "carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C08060 "KEGG COMPOUND" xref: KEGG COMPOUND:86-74-8 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:48513 is_a: CHEBI:38180 [Term] id: CHEBI:27543 name: 9H-carbazole alt_id: CHEBI:23006 alt_id: CHEBI:40336 def: "A carbazole that has formula C12H9N." [] synonym: "dibenzopyrrole" RELATED [ChemIDplus:] synonym: "diphenylenimide" RELATED [ChemIDplus:] synonym: "dibenzo[b,d]pyrrole" RELATED [NIST Chemistry WebBook:] synonym: "carbazole" RELATED [ChemIDplus:] synonym: "diphenylenimine" RELATED [NIST Chemistry WebBook:] synonym: "9-azafluorene" RELATED [ChemIDplus:] synonym: "9H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "9H-CARBAZOLE" EXACT [PDBeChem:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJOBWOGCFQCDNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3041349 "Patent" xref: Gmelin:102490 "Gmelin Registry Number" xref: Patent:US2891965 "Patent" xref: ChEMBL:491133 "ChEMBL COMPOUND" xref: ChemIDplus:86-74-8 "CAS Registry Number" xref: Patent:US2913397 "Patent" xref: Patent:US3085095 "Patent" xref: Patent:US2508791 "Patent" xref: Patent:US2921942 "Patent" xref: Beilstein:3956 "Beilstein Registry Number" xref: Patent:US2464811 "Patent" xref: Patent:US2459135 "Patent" xref: UM-BBD:c0444 "UM-BBD compID" xref: NIST Chemistry WebBook:86-74-8 "CAS Registry Number" xref: PDBeChem:9CA "PDBeChem" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36422 name: 3H-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "3H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YWYHKRGWAKXZRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36423 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36423 name: 1H-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "1H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C1=Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLWECJWSGWVHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9478749 "Beilstein Registry Number" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36424 name: 4aH-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "4aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C(C=C1)=Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYBHWCLUGRHMCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 [Term] id: CHEBI:36425 name: 8aH-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "8aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2N=c3ccccc3=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPQOUNREXIWOPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9477591 "Beilstein Registry Number" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36424 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 [Term] id: CHEBI:36430 name: perimidine synonym: "perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39204 [Term] id: CHEBI:36426 name: 1H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "perimidine" RELATED [ChemIDplus:] synonym: "1H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3[nH]cnc(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=AAQTWLBJPNLKHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:204-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:204-02-4 "CAS Registry Number" xref: Beilstein:129318 "Beilstein Registry Number" is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36427 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36428 name: 4H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "4H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3ncnc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZYWUYAXPKDBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36427 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36427 name: 6H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "6H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ncnc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDDROGCLHGDYSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36429 name: 9bH-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "9bH-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC=CC3=NC=NC(=C1)C23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQHUBOXHFILTPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36427 [Term] id: CHEBI:36440 name: xanthene synonym: "xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38835 [Term] id: CHEBI:10057 name: 9H-xanthene def: "A xanthene that has formula C13H10O." [] synonym: "Xanthene" RELATED [KEGG COMPOUND:] synonym: "10H-9-oxaanthracene" RELATED [ChemIDplus:] synonym: "dibenzo[a,e]pyran" RELATED [NIST Chemistry WebBook:] synonym: "Xanthan" RELATED [KEGG COMPOUND:] synonym: "9H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJCOSYZMQJWQCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01464 "KEGG COMPOUND" xref: Gmelin:83576 "Gmelin Registry Number" xref: ChEMBL:616136 "ChEMBL COMPOUND" xref: KEGG COMPOUND:92-83-1 "CAS Registry Number" xref: ChemIDplus:92-83-1 "CAS Registry Number" xref: NIST Chemistry WebBook:92-83-1 "CAS Registry Number" xref: Beilstein:133939 "Beilstein Registry Number" is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:36441 relationship: is_tautomer_of CHEBI:36442 [Term] id: CHEBI:36441 name: 3H-xanthene def: "A xanthene that has formula C13H10O." [] synonym: "3H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Cc3ccccc3OC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WANKCLVBRDARAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:10057 relationship: is_tautomer_of CHEBI:36442 [Term] id: CHEBI:36442 name: 4aH-xanthene def: "A xanthene that has formula C13H10O." [] synonym: "4aH-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "O1C2C=CC=CC2=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKZBOPNPZRJVNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:36441 relationship: is_tautomer_of CHEBI:10057 [Term] id: CHEBI:36674 name: phenazine def: "A heteranthrene that has formula C12H8N2." [] synonym: "phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "acridizine" RELATED [ChemIDplus:] synonym: "9,10-diazaanthracene" RELATED [ChemIDplus:] synonym: "dibenzo-p-diazine" RELATED [NIST Chemistry WebBook:] synonym: "azophenylene" RELATED [NIST Chemistry WebBook:] synonym: "dibenzopyrazine" RELATED [NIST Chemistry WebBook:] synonym: "dibenzoparadiazine" RELATED [ChemIDplus:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:92-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:92-82-0 "CAS Registry Number" xref: Beilstein:126500 "Beilstein Registry Number" xref: ChEMBL:295525 "ChEMBL COMPOUND" xref: Gmelin:201469 "Gmelin Registry Number" is_a: CHEBI:36416 is_a: CHEBI:36680 is_a: CHEBI:38180 is_a: CHEBI:39201 is_a: CHEBI:50893 [Term] id: CHEBI:62221 name: 5-methylphenazine-1-carboxylate def: "An iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively." [] synonym: "5-methylphenazin-5-ium-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-phenazine-1-carboxylate" RELATED [UniProt:] synonym: "C14H10N2O2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBQUROCKWAJPFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12869 "MetaCyc" is_a: CHEBI:36674 is_a: CHEBI:35285 [Term] id: CHEBI:36677 name: benzo[de]isoquinoline synonym: "benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39200 [Term] id: CHEBI:36676 name: 1H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "1H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1N=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVGHEZGKZFPGKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6844162 "Beilstein Registry Number" is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36678 relationship: is_tautomer_of CHEBI:36679 [Term] id: CHEBI:36678 name: 4H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "4H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cncc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFMHAJFQKXJPDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36676 relationship: is_tautomer_of CHEBI:36679 [Term] id: CHEBI:36679 name: 6H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "6H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cncc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCUJKHVOYDSFCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36678 relationship: is_tautomer_of CHEBI:36676 [Term] id: CHEBI:36690 name: imidazo[2,1-i]purine synonym: "imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N5" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39202 [Term] id: CHEBI:42173 name: 3H-imidazo[2,1-i]purine alt_id: CHEBI:36689 alt_id: CHEBI:42167 def: "An imidazo[2,1-i]purine that has formula C7H5N5." [] synonym: "3H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N5" RELATED FORMULA [ChEBI:] synonym: "c1cn2cnc3[nH]cnc3c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVOXGPIHFKUGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1107778 "Beilstein Registry Number" is_a: CHEBI:36690 relationship: is_tautomer_of CHEBI:29146 [Term] id: CHEBI:36708 name: 1H-imidazo[4,5-c]quinoline def: "An imidazoquinoline that has formula C10H7N3." [] synonym: "1H-imidazo[4,5-c]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc1nc[nH]c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITIRVXDSMXFTPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38776 [Term] id: CHEBI:37321 name: benzo[g]pteridine def: "A benzopteridine that has formula C10H6N4." [] synonym: "benzo[g]pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ncncc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTZVACANDIHKJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:38925 is_a: CHEBI:50893 [Term] id: CHEBI:37932 name: phenothiazine synonym: "phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenothiazin" RELATED [ChEBI:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 relationship: has_role CHEBI:24852 is_a: CHEBI:38093 [Term] id: CHEBI:37931 name: 10H-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "10H-Phenothiazin" RELATED [NIST Chemistry WebBook:] synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo-1,4-thiazine" RELATED [ChemIDplus:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "N1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJFKNYWRSNBZNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:157493 "ChEMBL COMPOUND" xref: Beilstein:143237 "Beilstein Registry Number" xref: Wikipedia:Phenothiazine "Wikipedia" xref: NIST Chemistry WebBook:92-84-2 "CAS Registry Number" xref: ChemIDplus:92-84-2 "CAS Registry Number" is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37933 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:8435 name: prochlorperazine alt_id: CHEBI:59073 def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "Prochlorpermazine" RELATED [ChemIDplus:] synonym: "Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:] synonym: "N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Prochlorpromazine" RELATED [ChemIDplus:] synonym: "proclorperazina" RELATED INN [ChEBI:] synonym: "prochlorperazine" RELATED INN [ChEBI:] synonym: "Prochlorperazine" EXACT [KEGG COMPOUND:] synonym: "3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "Procloperazine" RELATED [ChemIDplus:] synonym: "prochlorperazinum" RELATED INN [ChEBI:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "Prochlorperazin" RELATED [ChemIDplus:] synonym: "prochlorperazine" RELATED INN [ChEBI:] synonym: "3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine" RELATED [ChemIDplus:] synonym: "C20H24ClN3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2902484 "Patent" xref: Patent:FR1167627 "Patent" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D00493 "KEGG DRUG" xref: DrugBank:DB00433 "DrugBank" xref: ChemIDplus:58-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C07403 "KEGG COMPOUND" xref: Patent:GB780193 "Patent" xref: ChEMBL:137266 "ChEMBL COMPOUND" xref: Beilstein:48537 "Beilstein Registry Number" xref: Wikipedia:Prochlorperazine "Wikipedia" is_a: CHEBI:36683 is_a: CHEBI:46845 is_a: CHEBI:46920 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48873 relationship: has_parent_hydride CHEBI:37931 [Term] id: CHEBI:31838 name: metiazinic acid def: "Phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group." [] synonym: "2-(10-Methyl-2-phenothiazinyl)essigsaeure" RELATED [ChemIDplus:] synonym: "acide metiazinique" RELATED INN [ChemIDplus:] synonym: "Methiazinic acid" RELATED [ChemIDplus:] synonym: "N-Methyl-3-phenothiazinylacetic acid" RELATED [ChemIDplus:] synonym: "10-Methylphenothiazine-2-acetic acid" RELATED [ChemIDplus:] synonym: "(10-Methyl-2-phenothiazinyl)acetic acid" RELATED [ChemIDplus:] synonym: "(10-methyl-10H-phenothiazin-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acidum metiazinicum" RELATED INN [ChemIDplus:] synonym: "acido metiazinico" RELATED INN [ChemIDplus:] synonym: "metiazinic acid" RELATED INN [KEGG DRUG:] synonym: "C15H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccccc2Sc2ccc(CC(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=LMINNBXUMGNKMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01189 "KEGG DRUG" xref: ChemIDplus:13993-65-2 "CAS Registry Number" xref: CiteXplore:509935 "PubMed citation" xref: Beilstein:619561 "Beilstein Registry Number" is_a: CHEBI:38093 relationship: has_role CHEBI:35475 relationship: has_functional_parent CHEBI:37931 [Term] id: CHEBI:37933 name: 4aH-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "4aH-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "S1C2C=CC=CC2=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOHXUCINHSOMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1211644 "Beilstein Registry Number" is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:37934 name: 1H-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "1H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2Sc3ccccc3N=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWXDTDWOYQPERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37933 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:37935 name: 3H-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "3H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3SC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIICCGOYRVMEPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37933 [Term] id: CHEBI:38053 name: tri-s-triazine def: "A heptaazaphenalene that has formula C6H3N7." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7" RELATED FORMULA [ChEBI:] synonym: "c1nc2ncnc3ncnc(n1)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKZXTOPFCDDGGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:204-34-2 "CAS Registry Number" xref: ChemIDplus:204-34-2 "CAS Registry Number" xref: Beilstein:5529795 "Beilstein Registry Number" is_a: CHEBI:36416 is_a: CHEBI:39193 [Term] id: CHEBI:23681 name: dibenzothiophene def: "A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions." [] synonym: "dibenzothiophene" EXACT [ChemIDplus:] synonym: "alpha-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "9-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-diyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "diphenylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,d]thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)sc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYYZUPMFVPLQIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:121101 "Beilstein Registry Number" xref: CiteXplore:21750993 "PubMed citation" xref: UM-BBD:c0118 "UM-BBD compID" xref: NIST Chemistry WebBook:132-65-0 "CAS Registry Number" xref: Reaxys:121101 "Reaxys Registry Number" xref: CiteXplore:16391083 "PubMed citation" xref: CiteXplore:16268154 "PubMed citation" xref: CiteXplore:16232582 "PubMed citation" xref: ChemIDplus:132-65-0 "CAS Registry Number" xref: Wikipedia:Dibenzothiophene "Wikipedia" xref: CiteXplore:15092946 "PubMed citation" xref: ChEMBL:470192 "ChEMBL COMPOUND" xref: Gmelin:83631 "Gmelin Registry Number" xref: CiteXplore:17616875 "PubMed citation" xref: KEGG DRUG:D03777 "KEGG DRUG" is_a: CHEBI:23684 is_a: CHEBI:36416 relationship: has_role CHEBI:50176 [Term] id: CHEBI:17212 name: 1,2-dihydroxydibenzothiophene alt_id: CHEBI:505 alt_id: CHEBI:11157 alt_id: CHEBI:18893 def: "Dibenzothiophene substituted at positions 1 and 2 by hydroxy groups." [] synonym: "dibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxydibenzothiophene" EXACT [KEGG COMPOUND:] synonym: "dibenzothiophene-1,2-diol" RELATED [ChEBI:] synonym: "C12H8O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H8O2S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKHFOUIAKVUCEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:12-DIHYDROXYDIBENZOTHIOPHENE "MetaCyc" xref: ChEBI:c0196 "UM-BBD compID" xref: KEGG COMPOUND:C06722 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23681 is_a: CHEBI:23684 [Term] id: CHEBI:28891 name: oxanthrene alt_id: CHEBI:4497 alt_id: CHEBI:23678 def: "A heteranthrene that has formula C12H8O2." [] synonym: "oxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzo[1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzodioxin" RELATED [ChemIDplus:] synonym: "dibenzo[1,4]dioxine" RELATED [IUPAC:] synonym: "diphenylene dioxide" RELATED [ChemIDplus:] synonym: "phenodioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,e][1,4]dioxine" RELATED [IUPAC:] synonym: "dibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "Dibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFBOHOGPQUYFRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:143227 "Beilstein Registry Number" xref: Gmelin:280302 "Gmelin Registry Number" xref: NIST Chemistry WebBook:262-12-4 "CAS Registry Number" xref: KEGG COMPOUND:262-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C07732 "KEGG COMPOUND" xref: ChemIDplus:262-12-4 "CAS Registry Number" xref: UM-BBD:c0426 "UM-BBD compID" is_a: CHEBI:36680 is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:38104 is_a: CHEBI:23825 [Term] id: CHEBI:47802 name: 5H-dibenzo[b,f]azepine def: "A dibenzoazepine that has formula C14H11N." [] synonym: "2,2'-iminostilbene" RELATED [ChemIDplus:] synonym: "dibenz(b,f)azepine" RELATED [NIST Chemistry WebBook:] synonym: "5H-Dibenz[b,f]azepin" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "2,3,6,7-dibenzazepine" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-iminostilbene" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC:] synonym: "iminostilbene" RELATED [ChemIDplus:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1343358 "Beilstein Registry Number" xref: NIST Chemistry WebBook:256-96-2 "CAS Registry Number" xref: ChEMBL:491140 "ChEMBL COMPOUND" xref: ChemIDplus:256-96-2 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:47804 [Term] id: CHEBI:51056 name: thioxanthene synonym: "thioxanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioxanthen" RELATED [ChEBI:] synonym: "C13H10S" RELATED FORMULA [ChEBI:] is_a: CHEBI:50930 is_a: CHEBI:36416 [Term] id: CHEBI:51055 name: 9H-thioxanthene def: "A thioxanthene that has formula C13H10S." [] synonym: "9H-thioxanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "thioxanthine" RELATED [ChemIDplus:] synonym: "thioxanthene" RELATED [NIST Chemistry WebBook:] synonym: "C13H10S" RELATED FORMULA [ChEBI:] synonym: "C1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQJUJGAVDBINPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1046006 "Gmelin Registry Number" xref: Beilstein:133941 "Beilstein Registry Number" xref: NIST Chemistry WebBook:261-31-4 "CAS Registry Number" xref: ChEMBL:230320 "ChEMBL COMPOUND" xref: ChemIDplus:261-31-4 "CAS Registry Number" is_a: CHEBI:51056 [Term] id: CHEBI:109895 name: beta-carboline def: "The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring." [] synonym: "Norharman" RELATED [ChemIDplus:] synonym: "9H-beta-carboline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Azacarbazole" RELATED [ChemIDplus:] synonym: "2,9-Diazafluorene" RELATED [ChemIDplus:] synonym: "9H-beta-Carboline" RELATED [ChEMBL:] synonym: "beta-carboline" EXACT [ChEMBL:] synonym: "Norharmane" RELATED [ChemIDplus:] synonym: "9H-pyrido[3,4-b]indole" RELATED [ChEBI:] synonym: "Carbazoline" RELATED [ChemIDplus:] synonym: "9H-Pyrido(3,4-B)indole" RELATED [ChemIDplus:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)[nH]c1cnccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:244-63-3 "CAS Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: ChemIDplus:244-63-3 "CAS Registry Number" xref: Reaxys:128414 "Reaxys Registry Number" xref: Beilstein:128414 "Beilstein Registry Number" is_a: CHEBI:60834 is_a: CHEBI:36416 [Term] id: CHEBI:64511 name: thianthrene def: "The organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin." [] synonym: "9,10-Dithiaanthracene" RELATED [ChemIDplus:] synonym: "Thianthren" RELATED [ChEBI:] synonym: "diphenylene disulfide" RELATED [ChEBI:] synonym: "diphenylene disulphide" RELATED [ChEBI:] synonym: "dibenzo-1,4-dithiin" RELATED [ChEBI:] synonym: "Thiaanthrene" RELATED [ChEBI:] synonym: "C12H8S2" RELATED FORMULA [ChEBI:] synonym: "S1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVIJJXMXTUZIOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5801386 "PubMed citation" xref: CiteXplore:15876074 "PubMed citation" xref: CiteXplore:3749607 "PubMed citation" xref: NIST Chemistry WebBook:92-85-3 "CAS Registry Number" xref: Reaxys:83046 "Reaxys Registry Number" xref: CiteXplore:16347697 "PubMed citation" xref: ChemIDplus:92-85-3 "CAS Registry Number" xref: CiteXplore:1649441 "PubMed citation" xref: ChEMBL:615968 "ChEMBL COMPOUND" is_a: CHEBI:36416 is_a: CHEBI:38106 is_a: CHEBI:64513 [Term] id: CHEBI:36388 name: saturated organic heterocyclic parent synonym: "saturated organic heterocyclic parents" RELATED [ChEBI:] synonym: "saturated heterocyclic parent hydrides" RELATED [ChEBI:] synonym: "saturated heterocyclic parent hydride" RELATED [ChEBI:] is_a: CHEBI:35552 [Term] id: CHEBI:36389 name: saturated organic heteromonocyclic parent synonym: "saturated heteromonocyclic parent hydrides" RELATED [ChEBI:] synonym: "saturated heteromonocyclic parent hydride" RELATED [ChEBI:] synonym: "saturated organic heteromonocyclic parents" RELATED [ChEBI:] is_a: CHEBI:36388 is_a: CHEBI:25693 [Term] id: CHEBI:27561 name: oxirane alt_id: CHEBI:4900 alt_id: CHEBI:24001 def: "A three-membered heterocycle of two carbon atoms and one oxygen atom." [] synonym: "ETO" RELATED [ChemIDplus:] synonym: "1,2-epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Anprolene" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylene oxide" RELATED [ChemIDplus:] synonym: "Anproline" RELATED [ChemIDplus:] synonym: "epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "ethene oxide" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Epoxyaethan" RELATED [ChemIDplus:] synonym: "Amprolene" RELATED [ChemIDplus:] synonym: "oxyde d'ethylene" RELATED [ChemIDplus:] synonym: "Oxacyclopropane" RELATED [ChemIDplus:] synonym: "Oxane" RELATED [ChemIDplus:] synonym: "oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrooxirene" RELATED [ChemIDplus:] synonym: "Oxidoethane" RELATED [ChemIDplus:] synonym: "Aethylenoxid" RELATED [ChemIDplus:] synonym: "Oxyfume" RELATED [ChEBI:] synonym: "Ethylene oxide" RELATED [KEGG COMPOUND:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-21-8 "CAS Registry Number" xref: ChEMBL:1222089 "ChEMBL COMPOUND" xref: Beilstein:102378 "Beilstein Registry Number" xref: CiteXplore:3932500 "PubMed citation" xref: KEGG COMPOUND:C06548 "KEGG COMPOUND" xref: KEGG COMPOUND:75-21-8 "CAS Registry Number" xref: ChemIDplus:75-21-8 "CAS Registry Number" xref: ChEBI:c0527 "UM-BBD compID" is_a: CHEBI:36389 relationship: has_role CHEBI:25435 [Term] id: CHEBI:30721 name: epoxy group synonym: "oxirane-2,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxy" RELATED [ChEBI:] synonym: "C2H2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27561 is_a: CHEBI:24433 [Term] id: CHEBI:32955 name: epoxide alt_id: CHEBI:4812 alt_id: CHEBI:23930 alt_id: CHEBI:13828 def: "A subclass of epoxy compounds containing a saturated three-membered cyclic ether; thus oxirane derivatives." [] synonym: "epoxides" RELATED [ChEBI:] synonym: "epoxides" EXACT IUPAC_NAME [IUPAC:] synonym: "Alkene oxide" RELATED [KEGG COMPOUND:] synonym: "Olefin oxide" RELATED [KEGG COMPOUND:] synonym: "Epoxide" EXACT [KEGG COMPOUND:] synonym: "an epoxide" RELATED [UniProt:] synonym: "C2H2OR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00722 "KEGG COMPOUND" is_a: CHEBI:37407 relationship: has_parent_hydride CHEBI:27561 [Term] id: CHEBI:37410 name: arene epoxide def: "Any epoxide formally derived from an arene by the 1,2 addition of an oxygen atom to a double bond." [] synonym: "arene epoxide" EXACT [IUPAC:] synonym: "arene epoxides" RELATED [ChEBI:] synonym: "arene oxides" RELATED [IUPAC:] synonym: "arene epoxides" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:6420144 "PubMed citation" is_a: CHEBI:32955 [Term] id: CHEBI:25959 name: phenanthrene oxide synonym: "C14H10O" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 is_a: CHEBI:37410 [Term] id: CHEBI:28668 name: 1,2-epoxy-1,2-dihydrophenanthrene alt_id: CHEBI:8052 alt_id: CHEBI:25952 def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-epoxy-1,2-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene 1,2-oxide" RELATED [ChEBI:] synonym: "1a,9a-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "Phenanthrene-1,2-oxide" RELATED [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1C2C=Cc3c(ccc4ccccc34)C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39834-44-1 "CAS Registry Number" xref: Beilstein:1344519 "Beilstein Registry Number" xref: KEGG COMPOUND:66226-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C11431 "KEGG COMPOUND" xref: UM-BBD:c0449 "UM-BBD compID" is_a: CHEBI:25959 [Term] id: CHEBI:37094 name: (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1426469 "Beilstein Registry Number" is_a: CHEBI:28668 relationship: is_enantiomer_of CHEBI:37095 [Term] id: CHEBI:37095 name: (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9aS)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-UONOGXRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1426470 "Beilstein Registry Number" is_a: CHEBI:28668 relationship: is_enantiomer_of CHEBI:37094 [Term] id: CHEBI:25955 name: 3,4-epoxy-3,4-dihydrophenanthrene def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "phenanthrene-3,4-oxide" RELATED [UM-BBD:] synonym: "1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene 3,4-oxide" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1C2C=Cc3ccc4ccccc4c3C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0492 "UM-BBD compID" xref: ChemIDplus:39834-45-2 "CAS Registry Number" xref: Beilstein:1344514 "Beilstein Registry Number" is_a: CHEBI:25959 [Term] id: CHEBI:37101 name: (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9cS)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-TZMCWYRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1426466 "Beilstein Registry Number" is_a: CHEBI:25955 relationship: is_enantiomer_of CHEBI:37103 [Term] id: CHEBI:37103 name: (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aS,9cR)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5259620 "Beilstein Registry Number" xref: Beilstein:1426467 "Beilstein Registry Number" is_a: CHEBI:25955 relationship: is_enantiomer_of CHEBI:37101 [Term] id: CHEBI:25957 name: 9,10-epoxy-9,10-dihydrophenanthrene def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "phenanthrene-9,10-oxide" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-epoxide" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dihydro-9,10-epoxyphenanthrene" RELATED [ChemIDplus:] synonym: "1a,9b-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene 9,10-oxide" RELATED [ChemIDplus:] synonym: "9,10-epoxy-9,10-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-epoxy-9,10-dihydrophenanthrene" EXACT [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [UM-BBD:] synonym: "O1C2C1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXPGRGGVENWVBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:585-08-0 "CAS Registry Number" xref: UM-BBD:c0452 "UM-BBD compID" xref: Beilstein:1344138 "Beilstein Registry Number" xref: NIST Chemistry WebBook:585-08-0 "CAS Registry Number" xref: ChEMBL:172926 "ChEMBL COMPOUND" is_a: CHEBI:25959 [Term] id: CHEBI:27950 name: (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene alt_id: CHEBI:8054 def: "A 9,10-epoxy-9,10-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9bS)-1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenanthrene-9,10-oxide" RELATED [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PXPGRGGVENWVBD-OKILXGFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1425993 "Beilstein Registry Number" xref: KEGG COMPOUND:585-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C11429 "KEGG COMPOUND" is_a: CHEBI:25957 [Term] id: CHEBI:34048 name: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene def: "A tetralin that has formula C10H10O3." [] synonym: "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene" EXACT [KEGG COMPOUND:] synonym: "1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C(O)c2ccccc2C2OC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSJRQRRQDAPNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:75947-54-5 "CAS Registry Number" xref: ChemIDplus:75947-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14784 "KEGG COMPOUND" is_a: CHEBI:36786 is_a: CHEBI:32955 [Term] id: CHEBI:18718 name: epibromohydrin def: "An epoxide that has formula C3H5BrO." [] synonym: "2-(bromomethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-bromo-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "epibromhydrin" RELATED [NIST Chemistry WebBook:] synonym: "(bromomethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "(RS)-3-bromo-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "1-bromo-2,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "(bromomethyl)ethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropylene oxide" RELATED [UM-BBD:] synonym: "alpha-epibromohydrin" RELATED [ChemIDplus:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "BrCC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GKIPXFAANLTWBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3132-64-7 "CAS Registry Number" xref: Beilstein:79786 "Beilstein Registry Number" xref: ChEBI:c0624 "UM-BBD compID" xref: Gmelin:773683 "Gmelin Registry Number" xref: ChemIDplus:3132-64-7 "CAS Registry Number" is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:38685 [Term] id: CHEBI:38685 name: 1,2-epoxypropane alt_id: CHEBI:23934 alt_id: CHEBI:11158 def: "An epoxide that has formula C3H6O." [] synonym: "methyloxacyclopropane" RELATED [ChemIDplus:] synonym: "2,3-epoxypropane" RELATED [ChemIDplus:] synonym: "1,2-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxypropane" RELATED [ChemIDplus:] synonym: "propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:79763 "Beilstein Registry Number" xref: ChemIDplus:75-56-9 "CAS Registry Number" xref: Gmelin:81761 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-56-9 "CAS Registry Number" is_a: CHEBI:32955 [Term] id: CHEBI:28985 name: (R)-1,2-epoxypropane alt_id: CHEBI:18641 alt_id: CHEBI:302 def: "A 1,2-epoxypropane that has formula C3H6O." [] synonym: "(+)-methyloxirane" RELATED [ChemIDplus:] synonym: "(R)-(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-(+)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(R)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-epoxypropane" RELATED [ChemIDplus:] synonym: "(2R)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-methyloxirane" RELATED [ChemIDplus:] synonym: "(R)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1342545 "ChEMBL COMPOUND" xref: ChemIDplus:15448-47-2 "CAS Registry Number" xref: Gmelin:1216718 "Gmelin Registry Number" xref: Beilstein:79764 "Beilstein Registry Number" xref: UM-BBD:c0782 "UM-BBD compID" xref: KEGG COMPOUND:C11506 "KEGG COMPOUND" is_a: CHEBI:38685 relationship: is_enantiomer_of CHEBI:28982 [Term] id: CHEBI:37145 name: (S)-epichlorohydrin def: "An epichlorohydrin that has formula C3H5ClO." [] synonym: "(2S)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "(S)-(chloromethyl)oxirane" RELATED [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1420784 "Beilstein Registry Number" xref: Beilstein:5725852 "Beilstein Registry Number" xref: ChemIDplus:67843-74-7 "CAS Registry Number" is_a: CHEBI:37144 relationship: is_enantiomer_of CHEBI:18662 relationship: has_functional_parent CHEBI:28985 [Term] id: CHEBI:28982 name: (S)-1,2-epoxypropane alt_id: CHEBI:369 alt_id: CHEBI:18725 def: "A 1,2-epoxypropane that has formula C3H6O." [] synonym: "(2S)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-epoxypropane" RELATED [ChEBI:] synonym: "(-)-methyloxirane" RELATED [ChemIDplus:] synonym: "(S)-(-)-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "(-)-propylene oxide" RELATED [ChemIDplus:] synonym: "(S)-methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(S)-propylene oxide" RELATED [ChemIDplus:] synonym: "(S)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:79765 "Beilstein Registry Number" xref: NIST Chemistry WebBook:16088-62-3 "CAS Registry Number" xref: Gmelin:122658 "Gmelin Registry Number" xref: KEGG COMPOUND:C11507 "KEGG COMPOUND" xref: UM-BBD:c0783 "UM-BBD compID" xref: ChemIDplus:16088-62-3 "CAS Registry Number" is_a: CHEBI:38685 relationship: is_enantiomer_of CHEBI:28985 [Term] id: CHEBI:18662 name: (R)-epichlorohydrin def: "An epichlorohydrin that has formula C3H5ClO." [] synonym: "(R)-(-)-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "(R)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "(R)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(2R)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(chloromethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3647937 "Beilstein Registry Number" xref: ChEMBL:587723 "ChEMBL COMPOUND" xref: ChemIDplus:51594-55-9 "CAS Registry Number" xref: NIST Chemistry WebBook:51594-55-9 "CAS Registry Number" xref: Beilstein:4229696 "Beilstein Registry Number" xref: ChEBI:c0080 "UM-BBD compID" xref: Beilstein:1420785 "Beilstein Registry Number" is_a: CHEBI:37144 relationship: is_enantiomer_of CHEBI:37145 relationship: has_functional_parent CHEBI:28982 [Term] id: CHEBI:37144 name: epichlorohydrin alt_id: CHEBI:18720 alt_id: CHEBI:34737 def: "An epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine." [] synonym: "(chloromethyl)ethylene oxide" RELATED [ChemIDplus:] synonym: "chloromethyloxirane" RELATED [ChemIDplus:] synonym: "3-chloro-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "gamma-chloropropylene oxide" RELATED [UM-BBD:] synonym: "2,3-epoxypropyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "alpha-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "(RS)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Epichlorohydrin" EXACT [KEGG COMPOUND:] synonym: "1-Chloro-2,3-epoxypropane" RELATED [KEGG COMPOUND:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2011054197 "Patent" xref: NIST Chemistry WebBook:106-89-8 "CAS Registry Number" xref: ChEMBL:945497 "ChEMBL COMPOUND" xref: CiteXplore:20547378 "PubMed citation" xref: ChemIDplus:106-89-8 "CAS Registry Number" xref: Gmelin:164180 "Gmelin Registry Number" xref: ChemIDplus:13403-37-7 "CAS Registry Number" xref: ChEBI:c0077 "UM-BBD compID" xref: NIST Chemistry WebBook:13403-37-7 "CAS Registry Number" xref: Beilstein:79785 "Beilstein Registry Number" xref: KEGG COMPOUND:C14449 "KEGG COMPOUND" xref: KEGG COMPOUND:106-89-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:38685 is_a: CHEBI:36683 is_a: CHEBI:32955 [Term] id: CHEBI:50006 name: stilbene oxide def: "An epoxide that has formula C14H12O." [] synonym: "2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O" RELATED FORMULA [ChemIDplus:] synonym: "O1C(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:136650 "Beilstein Registry Number" xref: NIST Chemistry WebBook:17619-97-5 "CAS Registry Number" xref: ChemIDplus:17619-97-5 "CAS Registry Number" is_a: CHEBI:32955 [Term] id: CHEBI:50004 name: cis-stilbene oxide def: "A stilbene oxide that has formula C14H12O." [] synonym: "(2R,3S)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-OKILXGFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82737 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1689-71-0 "CAS Registry Number" xref: ChemIDplus:1689-71-0 "CAS Registry Number" is_a: CHEBI:50006 [Term] id: CHEBI:50005 name: trans-stilbene oxide synonym: "trans-1,2-Diphenylethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "TSO" RELATED [NIST Chemistry WebBook:] synonym: "rel-(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-Diphenyloxirane" RELATED [ChemIDplus:] synonym: "trans-Stilbene epoxide" RELATED [ChemIDplus:] synonym: "trans-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1439-07-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1439-07-2 "CAS Registry Number" is_a: CHEBI:50006 [Term] id: CHEBI:50009 name: S-trans-stilbene oxide def: "A trans-stilbene oxide that has formula C14H12O." [] synonym: "(S,S)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82739 "Beilstein Registry Number" is_a: CHEBI:50005 relationship: is_enantiomer_of CHEBI:50008 [Term] id: CHEBI:50008 name: R-trans-stilbene oxide def: "A trans-stilbene oxide that has formula C14H12O." [] synonym: "(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]([C@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82738 "Beilstein Registry Number" xref: ChEMBL:1222091 "ChEMBL COMPOUND" xref: ChemIDplus:25144-18-7 "CAS Registry Number" is_a: CHEBI:50005 relationship: is_enantiomer_of CHEBI:50009 [Term] id: CHEBI:23704 name: diepoxybutane def: "An epoxide that has formula C4H6O2." [] synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "bioxirane" RELATED [NIST Chemistry WebBook:] synonym: "DEB" RELATED [NIST Chemistry WebBook:] synonym: "dioxybutadiene" RELATED [ChemIDplus:] synonym: "butane diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] synonym: "1,2:3,4-butadiene diepoxide" RELATED [ChemIDplus:] synonym: "1,1'-bi[ethylene oxide]" RELATED [NIST Chemistry WebBook:] synonym: "butadiene diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "butadiene dioxide" RELATED [NIST Chemistry WebBook:] synonym: "Butadiendioxyd" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydrothreitol" RELATED [NIST Chemistry WebBook:] synonym: "1,3-butadiene diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "C1OC1C1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1464-53-5 "CAS Registry Number" xref: Beilstein:79831 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1464-53-5 "CAS Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:32955 [Term] id: CHEBI:51046 name: meso-diepoxybutane def: "A diepoxybutane that has formula C4H6O2." [] synonym: "(R*,S*)-2,2'-bioxirane" RELATED [ChemIDplus:] synonym: "meso-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] synonym: "(2R,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "erythritol anhydride" RELATED [ChemIDplus:] synonym: "(R*,S*)-diepoxybutane" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydroerythritol" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "C1O[C@H]1[C@@H]1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:79832 "Beilstein Registry Number" xref: ChemIDplus:564-00-1 "CAS Registry Number" is_a: CHEBI:23704 [Term] id: CHEBI:51049 name: (R*,R*)-diepoxybutane synonym: "(+-)-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "rel-(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R*,R*)-(+-)-2,2'-bioxirane" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:298-18-0 "CAS Registry Number" is_a: CHEBI:23704 [Term] id: CHEBI:51047 name: (S,S)-diepoxybutane def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." [] synonym: "(S-(R*,R*))-2,2'-bioxirane" RELATED [ChemIDplus:] synonym: "L-erythritol anhydride" RELATED [ChemIDplus:] synonym: "L-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "(2S,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "(2S,3S)-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydro-L-threitol" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "C1O[C@@H]1[C@@H]1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30031-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:30031-64-2 "CAS Registry Number" xref: Beilstein:4349389 "Beilstein Registry Number" is_a: CHEBI:51049 relationship: is_enantiomer_of CHEBI:51048 [Term] id: CHEBI:51048 name: (R,R)-diepoxybutane def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." [] synonym: "(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "C1O[C@H]1[C@H]1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4349390 "Beilstein Registry Number" is_a: CHEBI:51049 relationship: is_enantiomer_of CHEBI:51047 [Term] id: CHEBI:59001 name: 4-vinylcyclohexene dioxide def: "The diepoxide of 4-vinylcyclohexene." [] synonym: "3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "4-Vinyl-1,2-cyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "Vinyl cyclohexene dioxide" RELATED [ChemIDplus:] synonym: "1-Ethyleneoxy-3,4-epoxycyclohexane" RELATED [ChemIDplus:] synonym: "3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Epoxyethyl-3,4-epoxycyclohexane" RELATED [ChemIDplus:] synonym: "4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "4-Vinylcyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "1-Vinyl-3-cyclohexene dioxide" RELATED [ChemIDplus:] synonym: "4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "3-Oxiranyl-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "Vinyl cyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "4-Vinyl-1-cyclohexene dioxide" RELATED [ChemIDplus:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "C1CC2OC2CC1C1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OECTYKWYRCHAKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:106071 "Beilstein Registry Number" xref: ChemIDplus:106-87-6 "CAS Registry Number" xref: CiteXplore:3356477 "PubMed citation" xref: ChEMBL:1215038 "ChEMBL COMPOUND" is_a: CHEBI:32955 relationship: has_role CHEBI:50903 [Term] id: CHEBI:9688 name: trichodermin alt_id: CHEBI:552470 def: "A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor." [] synonym: "12,13-Epoxytrichothec-9-en-4-ol acetate" RELATED [ChemIDplus:] synonym: "(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGCRMUYSKRRR-NWHWRWDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09741 "KEGG COMPOUND" xref: ChemIDplus:4682-50-2 "CAS Registry Number" xref: KEGG COMPOUND:4682-50-2 "CAS Registry Number" xref: Beilstein:6868411 "Beilstein Registry Number" xref: Patent:NL302527 "Patent" xref: CiteXplore:6757231 "PubMed citation" xref: CiteXplore:4750433 "PubMed citation" is_a: CHEBI:32955 is_a: CHEBI:38163 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:48001 relationship: has_role CHEBI:35610 [Term] id: CHEBI:31549 name: epothilone A alt_id: CHEBI:252957 alt_id: CHEBI:42387 def: "An epithilone containing an epoxide group at the 12-13 positions of the macrolide ring and a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 15." [] synonym: "Epothilone A" EXACT [KEGG COMPOUND:] synonym: "Epo A" RELATED [ChEBI:] synonym: "(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-epothilone A" RELATED [ChEBI:] synonym: "(1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione" RELATED [ChEMBL:] synonym: "EPOTHILONE A" EXACT [PDBeChem:] synonym: "(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione" RELATED [PDBeChem:] synonym: "C26H39NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C[C@]1([H])O2)C(\\C)=C\\c1csc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20?,21-,22-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HESCAJZNRMSMJG-XOVLCIRJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12153 "KEGG COMPOUND" xref: Patent:DE4138042 "Patent" xref: Reaxys:7555910 "Reaxys Registry Number" xref: ChEMBL:11133086 "PubMed citation" xref: ChEBI:LMPK04000040 "LIPID MAPS instance" xref: ChEMBL:18271516 "PubMed citation" xref: ChEMBL:16134928 "PubMed citation" xref: ChEMBL:9873670 "PubMed citation" xref: PDBeChem:EP "PDBeChem" is_a: CHEBI:32955 relationship: has_role CHEBI:35610 is_a: CHEBI:60831 relationship: has_role CHEBI:60832 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:61950 [Term] id: CHEBI:63605 name: ixabepilone def: "A macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics." [] synonym: "Aza-epothilone B" RELATED [DrugBank:] synonym: "Azaepothilone B" RELATED [DrugBank:] synonym: "ixabepilone" RELATED INN [KEGG DRUG:] synonym: "BMS-247550" RELATED [DrugBank:] synonym: "C27H42N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\\C)=C\\c1csc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FABUFPQFXZVHFB-PVYNADRNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04645 "KEGG DRUG" xref: KEGG DRUG:219989-84-1 "CAS Registry Number" xref: DrugBank:DB04845 "DrugBank" xref: Reaxys:8811748 "Reaxys Registry Number" xref: CiteXplore:22098334 "PubMed citation" xref: CiteXplore:21494397 "PubMed citation" xref: CiteXplore:22115851 "PubMed citation" xref: ChemIDplus:219989-84-1 "CAS Registry Number" xref: CiteXplore:21789152 "PubMed citation" xref: CiteXplore:21128114 "PubMed citation" xref: CiteXplore:21598243 "PubMed citation" xref: CiteXplore:21554041 "PubMed citation" xref: CiteXplore:20215481 "PubMed citation" xref: CiteXplore:21463144 "PubMed citation" xref: CiteXplore:21585248 "PubMed citation" xref: CiteXplore:21937232 "PubMed citation" xref: Wikipedia:Ixabepilone "Wikipedia" xref: CiteXplore:22133291 "PubMed citation" xref: CiteXplore:21262849 "PubMed citation" xref: CiteXplore:21665133 "PubMed citation" xref: CiteXplore:20978949 "PubMed citation" xref: ChEMBL:775703 "ChEMBL COMPOUND" is_a: CHEBI:38418 is_a: CHEBI:55380 is_a: CHEBI:24995 is_a: CHEBI:51026 is_a: CHEBI:32955 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:61951 [Term] id: CHEBI:63792 name: epoxyqueuosine def: "A 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine." [] synonym: "epoxyqueuosine" EXACT [UniProt:] synonym: "2-amino-5-({[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl]amino}methyl)-7-(beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "oQ" RELATED [SUBMITTER:] synonym: "Nucleoside oQ" RELATED [ChemIDplus:] synonym: "Queuosine 2,3-epoxide" RELATED [ChemIDplus:] synonym: "7-(5-[(3,4-epoxy-2,5-dihydroxycyclopent-1-yl)amino]methyl)-7-deaza guanosine" RELATED [ChEBI:] synonym: "C17H23N5O8" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7-,8-,9-,10-,11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCFLRBBBFZLSB-XIFYLAFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12533518 "PubMed citation" xref: CiteXplore:3129401 "PubMed citation" xref: CiteXplore:21502530 "PubMed citation" xref: SUBMITTER:12731872 "PubMed citation" xref: SUBMITTER:10810734 "PubMed citation" xref: CiteXplore:3102486 "PubMed citation" is_a: CHEBI:50660 is_a: CHEBI:32955 [Term] id: CHEBI:64300 name: epoxyqueuosine residue def: "The nucleoside residue formed from epoxyqueuosine with linkages at the 3' and 5' positions." [] synonym: "epoxyqueuosine-O(3),5-diyl" RELATED [ChEBI:] synonym: "epoxyqueuosine" RELATED [ChEBI:] synonym: "C17H21N5O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:63792 [Term] id: CHEBI:64129 name: epoxyqueuine def: "An epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine." [] synonym: "7-(5-[(3,4-epoxy-2,5-dihydroxycyclopent-1-yl)amino]methyl)-7-deazaguanine" RELATED [ChEBI:] synonym: "2-amino-5-({[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxyqueuine" EXACT [UniProt:] synonym: "C12H15N5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/t5-,6-,7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSGKREWPBLKPCZ-OKNNCHMLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10810734 "PubMed citation" xref: SUBMITTER:12731872 "PubMed citation" is_a: CHEBI:32955 is_a: CHEBI:38670 relationship: has_functional_parent CHEBI:17433 [Term] id: CHEBI:28888 name: trichloroepoxyethane alt_id: CHEBI:9382 alt_id: CHEBI:27100 def: "An epoxide that has formula C2HCl3O." [] synonym: "trichloro-oxirane" RELATED [ChemIDplus:] synonym: "1,1,2-trichloroepoxyethane" RELATED [ChemIDplus:] synonym: "trichloroepoxyethane" EXACT [ChemIDplus:] synonym: "2,2,3-trichlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxy-1,1,2-trichloroethane" RELATED [ChemIDplus:] synonym: "TCE epoxide" RELATED [KEGG COMPOUND:] synonym: "Trichloroethylene epoxide" RELATED [KEGG COMPOUND:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1OC1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMMXCVYESRODNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1340627 "Beilstein Registry Number" xref: KEGG COMPOUND:16967-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C11148 "KEGG COMPOUND" xref: ChEBI:c0010 "UM-BBD compID" xref: ChemIDplus:16967-79-6 "CAS Registry Number" is_a: CHEBI:32955 [Term] id: CHEBI:28371 name: vitamin K epoxide alt_id: CHEBI:10010 alt_id: CHEBI:27302 def: "A phytylnaphthoquinone that has formula C31H46O3." [] synonym: "1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1, epoxide" RELATED [KEGG COMPOUND:] synonym: "Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "Vitamin K epoxide" EXACT [KEGG COMPOUND:] synonym: "Phylloquinone, epoxide" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1 oxide" RELATED [KEGG COMPOUND:] synonym: "(2,3-Epoxyphytyl)menaquinone" RELATED [KEGG COMPOUND:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUTXFBIHPWIDJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C05849 "KEGG COMPOUND" is_a: CHEBI:32955 is_a: CHEBI:26127 [Term] id: CHEBI:29129 name: 2-chlorooxirane def: "An organochlorine compound that has formula C2H3ClO." [] synonym: "2-Chlorooxirane" EXACT [ChemIDplus:] synonym: "Monochloroethylene oxide" RELATED [ChemIDplus:] synonym: "Chloroepoxyethane" RELATED [ChemIDplus:] synonym: "1-Chlorooxirane" RELATED [ChemIDplus:] synonym: "2-chlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroethylene oxide" RELATED [ChemIDplus:] synonym: "Chlorooxirane" RELATED [ChemIDplus:] synonym: "C2H3ClO" RELATED FORMULA [ChemIDplus:] synonym: "ClC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBNCHVFLFSFIGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7763-77-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:27561 is_a: CHEBI:36683 [Term] id: CHEBI:33135 name: pyrrolidine def: "A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family." [] synonym: "pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydropyrrole" RELATED [ChemIDplus:] synonym: "tetramethylenimine" RELATED [ChemIDplus:] synonym: "azolidine" RELATED [ChemIDplus:] synonym: "C4H9N" RELATED FORMULA [ChEBI:] synonym: "C1CCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1704 "Gmelin Registry Number" xref: ChEMBL:127765 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:123-75-1 "CAS Registry Number" xref: ChemIDplus:123-75-1 "CAS Registry Number" xref: Beilstein:102395 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38260 is_a: CHEBI:37949 relationship: is_conjugate_base_of CHEBI:52145 [Term] id: CHEBI:28568 name: piperazine alt_id: CHEBI:8235 alt_id: CHEBI:26143 def: "An azacycloalkane that has formula C4H10N2." [] synonym: "piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Vermizine (TN)" RELATED [KEGG DRUG:] synonym: "Diethylenediamine" RELATED [KEGG COMPOUND:] synonym: "Piperazine" EXACT [KEGG COMPOUND:] synonym: "C4H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:110-85-0 "CAS Registry Number" xref: KEGG DRUG:D00807 "KEGG DRUG" xref: Beilstein:102555 "Beilstein Registry Number" xref: Wikipedia:Piperazine "Wikipedia" xref: ChEMBL:452917 "ChEMBL COMPOUND" xref: Gmelin:25695 "Gmelin Registry Number" xref: KEGG COMPOUND:110-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C07973 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:37949 is_a: CHEBI:26144 [Term] id: CHEBI:33138 name: pyrazolidine def: "An azacycloalkane that is the 1,2-diaza derivative of cyclopentane" [] synonym: "1,2-diazacyclopentane" RELATED [ChEBI:] synonym: "tetrahydropyrazole" RELATED [ChEBI:] synonym: "pyrazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "C1CNNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=USPWKWBDZOARPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pyrazolidine "Wikipedia" xref: Reaxys:102461 "Reaxys Registry Number" xref: Beilstein:102461 "Beilstein Registry Number" xref: NIST Chemistry WebBook:504-70-1 "CAS Registry Number" xref: ChemIDplus:504-70-1 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38312 is_a: CHEBI:37949 [Term] id: CHEBI:33137 name: imidazolidine def: "A member of the imidazolidines that has formula C3H8N2." [] synonym: "imidazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "C1CNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRYCSMQKUKOKBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102462 "Beilstein Registry Number" xref: ChemIDplus:504-74-5 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38261 is_a: CHEBI:37949 [Term] id: CHEBI:34856 name: morpholine def: "A saturated organic heteromonocyclic parent that has formula C4H9NO." [] synonym: "Tetrahydro-1,4-oxazine" RELATED [KEGG COMPOUND:] synonym: "morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "Morpholine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1COCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:110-91-8 "CAS Registry Number" xref: ChemIDplus:110-91-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-91-8 "CAS Registry Number" xref: Beilstein:102549 "Beilstein Registry Number" xref: ChEMBL:116658 "ChEMBL COMPOUND" xref: Gmelin:1803 "Gmelin Registry Number" xref: KEGG COMPOUND:C14452 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:38785 [Term] id: CHEBI:36392 name: thiomorpholine def: "A saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur." [] synonym: "1-thia-4-azacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-1,4-thiazine" RELATED [NIST Chemistry WebBook:] synonym: "thiazolidinane" RELATED [ChemIDplus:] synonym: "parathiazan" RELATED [NIST Chemistry WebBook:] synonym: "1,4-thiazane" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Thiazan" RELATED [NIST Chemistry WebBook:] synonym: "thiomorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamorpholine" RELATED [ChemIDplus:] synonym: "C4H9NS" RELATED FORMULA [ChEBI:] synonym: "C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRNULMACUQOKMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123-90-0 "CAS Registry Number" xref: Reaxys:102550 "Reaxys Registry Number" xref: CiteXplore:19004342 "PubMed citation" xref: Gmelin:362726 "Gmelin Registry Number" xref: Wikipedia:Thiomorpholine "Wikipedia" xref: NIST Chemistry WebBook:123-90-0 "CAS Registry Number" xref: Beilstein:102550 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:36393 [Term] id: CHEBI:30965 name: oxetane def: "A member of the oxetanes that has formula C3H6O." [] synonym: "1,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "oxetane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-trimethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "trimethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "C1COC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:503-30-0 "CAS Registry Number" xref: Gmelin:239520 "Gmelin Registry Number" xref: Beilstein:102382 "Beilstein Registry Number" xref: ChemIDplus:503-30-0 "CAS Registry Number" xref: ChEMBL:1061960 "ChEMBL COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:38784 [Term] id: CHEBI:33132 name: arsolane def: "A member of the arsolanes that has formula C4H9As." [] synonym: "arsolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9As" RELATED FORMULA [ChEBI:] synonym: "C1CC[AsH]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9As/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZQRFYAPJLTTSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102399 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38783 [Term] id: CHEBI:37391 name: 1,4,7,10-tetraazacyclododecane def: "A crown amine that has formula C8H20N4." [] synonym: "cyclen" RELATED [ChemIDplus:] synonym: "[12]aneN4" RELATED [IUPAC:] synonym: "1,4,7,10-tetraazacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20N4" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPPRVHXOZRESW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:122957 "ChEMBL COMPOUND" xref: Beilstein:606114 "Beilstein Registry Number" xref: ChemIDplus:294-90-6 "CAS Registry Number" xref: Gmelin:50235 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37411 is_a: CHEBI:37949 [Term] id: CHEBI:61028 name: DOTA def: "An azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group." [] synonym: "2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DOTA acid" RELATED [ChemIDplus:] synonym: "1,4,7,10-Dota" RELATED [ChemIDplus:] synonym: ",4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid" RELATED [ChemIDplus:] synonym: "Tetraxetan" RELATED [ChemIDplus:] synonym: "1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid" RELATED [ChemIDplus:] synonym: "2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acid" RELATED [ChemIDplus:] synonym: "C16H28N4O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=WDLRUFUQRNWCPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8772643 "PubMed citation" xref: ChemIDplus:60239-18-1 "CAS Registry Number" xref: Reaxys:1186987 "Reaxys Registry Number" xref: ChEMBL:1202246 "ChEMBL COMPOUND" is_a: CHEBI:52898 relationship: has_role CHEBI:38161 relationship: has_parent_hydride CHEBI:37391 [Term] id: CHEBI:37401 name: 1,4,8,11-tetraazacyclotetradecane def: "A crown amine that has formula C10H24N4." [] synonym: "1,4,8,11-tetraazacyclo-tetradecane" RELATED [NIST Chemistry WebBook:] synonym: "1,4,8,11-tetraazacyclotetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[14]aneN4" RELATED [IUPAC:] synonym: "cyclam" RELATED [ChemIDplus:] synonym: "C10H24N4" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDAXKAUIABOHTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:111811 "Beilstein Registry Number" xref: Gmelin:4059 "Gmelin Registry Number" xref: ChemIDplus:295-37-4 "CAS Registry Number" xref: NIST Chemistry WebBook:295-37-4 "CAS Registry Number" xref: ChEMBL:305354 "ChEMBL COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:37411 is_a: CHEBI:37949 [Term] id: CHEBI:37402 name: (1,4,8,11-tetraazacyclotetradecane)copper(2+) def: "A coronate that has formula C10H24CuN4." [] synonym: "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" RELATED [PDBeChem:] synonym: "(1,4,8,11-tetraazacyclotetradecane)copper(II)" RELATED [IUPAC:] synonym: "[Cu(cyclam)](2+)" RELATED [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H24CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFFRGXSRPUXLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4354 "Gmelin Registry Number" xref: PDBeChem:MM1 "PDBeChem" xref: Gmelin:2138513 "Gmelin Registry Number" is_a: CHEBI:37403 relationship: has_part CHEBI:37401 is_a: CHEBI:37442 [Term] id: CHEBI:38076 name: (1,4,8,11-tetraazacyclotetradecane)nickel(2+) def: "A coronate that has formula C10H24N4Ni." [] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(cyclam)](2+)" RELATED [IUPAC:] synonym: "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" RELATED [PDBeChem:] synonym: "C10H24N4Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXILFUTWEUDEBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MM6 "PDBeChem" xref: Gmelin:51594 "Gmelin Registry Number" xref: Gmelin:54841 "Gmelin Registry Number" xref: Gmelin:331998 "Gmelin Registry Number" is_a: CHEBI:37442 relationship: has_part CHEBI:37401 is_a: CHEBI:35438 [Term] id: CHEBI:61030 name: TETA def: "An azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group." [] synonym: "1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid" RELATED [ChEBI:] synonym: "2,2',2'',2'''-(1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32N4O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=JVHROZDXPAUZFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8772643 "PubMed citation" is_a: CHEBI:52898 relationship: has_role CHEBI:38161 relationship: has_parent_hydride CHEBI:37401 [Term] id: CHEBI:37405 name: 1,4,7-triazonane def: "A crown amine that has formula C6H15N3." [] synonym: "1,4,7-triazonane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,7-triazacyclononane" RELATED [ChemIDplus:] synonym: "[9]aneN3" RELATED [IUPAC:] synonym: "tacn" RELATED [IUPAC:] synonym: "C6H15N3" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ITWBWJFEJCHKSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4730-54-5 "CAS Registry Number" xref: Beilstein:773877 "Beilstein Registry Number" xref: ChEMBL:1162538 "ChEMBL COMPOUND" xref: Gmelin:2614 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37411 is_a: CHEBI:37949 [Term] id: CHEBI:32399 name: 12-crown-4 def: "A crown ether that has formula C8H16O4." [] synonym: "1,4,7,10-tetraoxacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "12-crown-4 ether" RELATED [NIST Chemistry WebBook:] synonym: "EOCT" RELATED [ChemIDplus:] synonym: "ethylene oxide cyclic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQZRZQVBFHBHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3287 "Gmelin Registry Number" xref: ChemIDplus:294-93-9 "CAS Registry Number" xref: NIST Chemistry WebBook:294-93-9 "CAS Registry Number" xref: Beilstein:1363064 "Beilstein Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32401 name: 15-crown-5 def: "A crown ether that has formula C10H20O5." [] synonym: "1,4,7,10,13-pentaoxacyclopentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "15-crown-5 ether" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFTFKUDGYRBSAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:33100-27-5 "CAS Registry Number" xref: Gmelin:3897 "Gmelin Registry Number" xref: ChemIDplus:33100-27-5 "CAS Registry Number" xref: ChEMBL:359244 "ChEMBL COMPOUND" xref: Beilstein:1618144 "Beilstein Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32397 name: 18-crown-6 def: "A crown ether that has formula C12H24O6." [] synonym: "18-crown-6 ether" RELATED [NIST Chemistry WebBook:] synonym: "ethylene oxide cyclic hexamer" RELATED [NIST Chemistry WebBook:] synonym: "18-crown-6" EXACT [IUPAC:] synonym: "1,4,7,10,13,16-hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O6" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEZNGIUYQVAUSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1619616 "Beilstein Registry Number" xref: Gmelin:4535 "Gmelin Registry Number" xref: ChemIDplus:17455-13-9 "CAS Registry Number" xref: ChEMBL:359214 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:17455-13-9 "CAS Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32400 name: 9-crown-3 def: "A crown ether that has formula C6H12O3." [] synonym: "1,4,7-trioxonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCIDBLLMZGGECJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1421638 "Beilstein Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:37418 name: 1,4,7-trithionane def: "A crown thioether that has formula C6H12S3." [] synonym: "[9]aneS3" RELATED [IUPAC:] synonym: "1,4,7-trithionane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12S3" RELATED FORMULA [ChEBI:] synonym: "C1CSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNPKQVPJAHPSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1616445 "Beilstein Registry Number" xref: Gmelin:49987 "Gmelin Registry Number" xref: ChemIDplus:6573-11-1 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37437 [Term] id: CHEBI:37438 name: 1,4,7,10-tetrathiacyclododecane def: "A crown thioether that has formula C8H16S4." [] synonym: "1,4,7,10-tetrathiacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[12]aneS4" RELATED [IUPAC:] synonym: "C8H16S4" RELATED FORMULA [ChEBI:] synonym: "C1CSCCSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MULBAFLKPUVJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:25423-56-7 "CAS Registry Number" xref: ChemIDplus:25423-56-7 "CAS Registry Number" xref: Gmelin:3535 "Gmelin Registry Number" xref: Beilstein:1680242 "Beilstein Registry Number" is_a: CHEBI:37437 is_a: CHEBI:36389 [Term] id: CHEBI:38026 name: triazinane synonym: "triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38778 is_a: CHEBI:37949 [Term] id: CHEBI:38027 name: 1,3,5-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1NCNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LKLLNYWECKEQIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-90-7 "CAS Registry Number" xref: Beilstein:635765 "Beilstein Registry Number" is_a: CHEBI:38026 is_a: CHEBI:38779 [Term] id: CHEBI:38040 name: 1,2,3-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,2,3-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1CNNNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYWRDHBGMCXGFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38026 [Term] id: CHEBI:38041 name: 1,2,4-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,2,4-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1CNNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKSBDTNICZRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8477997 "Beilstein Registry Number" is_a: CHEBI:38026 [Term] id: CHEBI:38335 name: dithiolane alt_id: CHEBI:38334 alt_id: CHEBI:38078 synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:39192 is_a: CHEBI:38106 is_a: CHEBI:36389 [Term] id: CHEBI:38226 name: 1,2-dithiolane def: "A dithiolane that has formula C3H6S2." [] synonym: "1,2-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUZIZEZCKKMZRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:557-22-2 "CAS Registry Number" xref: ChemIDplus:557-22-2 "CAS Registry Number" xref: Gmelin:1029938 "Gmelin Registry Number" xref: Beilstein:102454 "Beilstein Registry Number" is_a: CHEBI:38335 [Term] id: CHEBI:38079 name: 1,3-dithiolane def: "A dithiolane that has formula C3H6S2." [] synonym: "1,3-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "C1CSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMLSAISZLJGWPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82036 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4829-04-3 "CAS Registry Number" xref: ChemIDplus:4829-04-3 "CAS Registry Number" xref: Beilstein:102455 "Beilstein Registry Number" is_a: CHEBI:38335 [Term] id: CHEBI:26911 name: oxolane def: "A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen." [] synonym: "furanidine" RELATED [UM-BBD:] synonym: "butylene oxide" RELATED [UM-BBD:] synonym: "THF" RELATED [ChemIDplus:] synonym: "tetrahydrofuran" RELATED [IUPAC:] synonym: "oxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "butane alpha,delta-oxide" RELATED [NIST Chemistry WebBook:] synonym: "tetramethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "1,4-epoxybutane" RELATED [ChemIDplus:] synonym: "C4H8O" RELATED FORMULA [ChEBI:] synonym: "C1CCOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYURNTSHIVDZCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:102391 "Reaxys Registry Number" xref: ChEMBL:116909 "ChEMBL COMPOUND" xref: CiteXplore:2675957 "PubMed citation" xref: CiteXplore:1811956 "PubMed citation" xref: CiteXplore:12571688 "PubMed citation" xref: CiteXplore:21842397 "PubMed citation" xref: Beilstein:102391 "Beilstein Registry Number" xref: CiteXplore:19716170 "PubMed citation" xref: CiteXplore:21316415 "PubMed citation" xref: NIST Chemistry WebBook:109-99-9 "CAS Registry Number" xref: Gmelin:1767 "Gmelin Registry Number" xref: UM-BBD:c0019 "UM-BBD compID" xref: ChemIDplus:109-99-9 "CAS Registry Number" xref: Wikipedia:THF "Wikipedia" is_a: CHEBI:26912 is_a: CHEBI:36389 relationship: has_role CHEBI:48358 is_a: CHEBI:37406 [Term] id: CHEBI:30968 name: azetidine def: "A member of the azetidines that has formula C3H7N." [] synonym: "trimethylene imine" RELATED [NIST Chemistry WebBook:] synonym: "azacyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "azetidine" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "C3H7N" RELATED FORMULA [ChEBI:] synonym: "C1CNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HONIICLYMWZJFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102384 "Beilstein Registry Number" xref: ChemIDplus:503-29-7 "CAS Registry Number" xref: Gmelin:986 "Gmelin Registry Number" xref: NIST Chemistry WebBook:503-29-7 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38777 is_a: CHEBI:37949 [Term] id: CHEBI:30969 name: aziridine alt_id: CHEBI:24004 alt_id: CHEBI:2954 def: "A member of the aziridines that has formula C2H5N." [] synonym: "azacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "dimethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "ethyleneimine" RELATED [ChemIDplus:] synonym: "ethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "EI" RELATED [NIST Chemistry WebBook:] synonym: "aziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aziridine" EXACT [KEGG COMPOUND:] synonym: "C2H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:664697 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11687 "KEGG COMPOUND" xref: Beilstein:102380 "Beilstein Registry Number" xref: ChemIDplus:151-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:151-56-4 "CAS Registry Number" xref: Gmelin:616 "Gmelin Registry Number" xref: KEGG COMPOUND:151-56-4 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:22681 is_a: CHEBI:37949 relationship: is_conjugate_base_of CHEBI:50929 relationship: has_role CHEBI:22333 [Term] id: CHEBI:48050 name: acetimidoyl group relationship: has_parent_hydride CHEBI:30969 is_a: CHEBI:33456 [Term] id: CHEBI:18049 name: piperidine alt_id: CHEBI:8238 alt_id: CHEBI:14841 alt_id: CHEBI:45123 alt_id: CHEBI:26146 def: "An azacycloalkane that has formula C5H11N." [] synonym: "pip" RELATED [IUPAC:] synonym: "piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Azacyclohexane" RELATED [KEGG COMPOUND:] synonym: "Piperidine" EXACT [KEGG COMPOUND:] synonym: "Hexahydropyridine" RELATED [KEGG COMPOUND:] synonym: "C5H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116444 "ChEMBL COMPOUND" xref: KEGG COMPOUND:110-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C01746 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:37949 relationship: is_conjugate_base_of CHEBI:589779 is_a: CHEBI:26151 [Term] id: CHEBI:50212 name: pizotifen def: "A benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods." [] synonym: "pizotifen" RELATED INN [KEGG DRUG:] synonym: "pizotifene" RELATED INN [ChemIDplus:] synonym: "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "pizotifenum" RELATED INN [ChemIDplus:] synonym: "pizotifeno" RELATED INN [ChemIDplus:] synonym: "Pizotyline" RELATED [ChemIDplus:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:BE636717 "Patent" xref: Beilstein:753534 "Beilstein Registry Number" xref: Reaxys:753534 "Reaxys Registry Number" xref: KEGG DRUG:D05523 "KEGG DRUG" xref: Patent:US3272826 "Patent" xref: ChemIDplus:15574-96-6 "CAS Registry Number" xref: ChEMBL:165404 "ChEMBL COMPOUND" xref: Wikipedia:Pizotifen "Wikipedia" relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37956 is_a: CHEBI:50219 relationship: has_functional_parent CHEBI:18049 relationship: is_conjugate_base_of CHEBI:50318 [Term] id: CHEBI:38330 name: oxazolidine synonym: "oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38329 [Term] id: CHEBI:50310 name: 1,3-oxazolidine def: "An oxazolidine that has formula C3H7NO." [] synonym: "oxazolidine" RELATED [ChemIDplus:] synonym: "1,3-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "C1COCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYNCHZVNFNFDNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:504-76-7 "CAS Registry Number" xref: Beilstein:102468 "Beilstein Registry Number" is_a: CHEBI:38330 [Term] id: CHEBI:50311 name: 1,2-oxazolidine def: "An oxazolidine that has formula C3H7NO." [] synonym: "1-oxa-2-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isoxazolidine" RELATED [NIST Chemistry WebBook:] synonym: "isoxazolidine" RELATED [ChemIDplus:] synonym: "1,2-oxazolidine" EXACT [NIST Chemistry WebBook:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "C1CNOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CIISBYKBBMFLEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:504-72-3 "CAS Registry Number" xref: NIST Chemistry WebBook:504-72-3 "CAS Registry Number" xref: Beilstein:102452 "Beilstein Registry Number" is_a: CHEBI:38330 [Term] id: CHEBI:38333 name: thiazolidine def: "A saturated organic heteromonocyclic parent comprising a five-membered ring with a sulfur at position 1 and a nitrogen at either position 2 or 3." [] synonym: "thiazolidines" RELATED [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:36389 is_a: CHEBI:35622 [Term] id: CHEBI:50120 name: 1,3-thiazolidine def: "A thiazolidine that has formula C3H7NS." [] synonym: "1-thia-3-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "thiazolidine" RELATED [ChemIDplus:] synonym: "tetrahydrothiazole" RELATED [ChemIDplus:] synonym: "1,3-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] synonym: "C1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:504-78-9 "CAS Registry Number" xref: Gmelin:2171 "Gmelin Registry Number" xref: Beilstein:102469 "Beilstein Registry Number" xref: NIST Chemistry WebBook:504-78-9 "CAS Registry Number" is_a: CHEBI:38333 [Term] id: CHEBI:50121 name: 1,2-thiazolidine def: "A thiazolidine that has formula C3H7NS." [] synonym: "isothiazolidine" RELATED [IUPAC:] synonym: "1,2-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] synonym: "C1CNSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZSRXHJVZUBEGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9899203 "Beilstein Registry Number" is_a: CHEBI:38333 [Term] id: CHEBI:64599 name: 4-amino-3-isothiazolidinone def: "A thiazolidinone that is 1,2-thiazolidin-3-one bearing an amino substituent at position 4." [] synonym: "4-amino-1,2-thiazolidin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminoisothiazolidin-3-one" RELATED [ChEBI:] synonym: "C3H6N2OS" RELATED FORMULA [ChEBI:] synonym: "NC1CSNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2OS/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRIYQAKBWNTTFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48891 relationship: has_functional_parent CHEBI:50121 [Term] id: CHEBI:38492 name: 1,3,5-thiadiazinane def: "A thiadiazinane that has formula C3H8N2S." [] synonym: "1,3,5-thiadiazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2S" RELATED FORMULA [ChEBI:] synonym: "C1NCSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFTYTWBQWMVJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38781 [Term] id: CHEBI:38540 name: pentathiepane is_a: CHEBI:36389 is_a: CHEBI:38782 [Term] id: CHEBI:6408 name: lenthionine def: "A pentathiepane that has formula C2H4S5." [] synonym: "Lenthionine" EXACT [KEGG COMPOUND:] synonym: "lenthionine" EXACT [ChemIDplus:] synonym: "1,2,3,5,6-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "Lenthionin" RELATED [NIST Chemistry WebBook:] synonym: "C2H4S5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1SSCSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZKOKXZNCDGVRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:292-46-6 "CAS Registry Number" xref: NIST Chemistry WebBook:292-46-6 "CAS Registry Number" xref: Beilstein:1340910 "Beilstein Registry Number" xref: KEGG COMPOUND:C08382 "KEGG COMPOUND" xref: ChemIDplus:292-46-6 "CAS Registry Number" is_a: CHEBI:38540 [Term] id: CHEBI:38541 name: 1,2,3,4,5-pentathiepane def: "A pentathiepane that has formula C2H4S5." [] synonym: "1,2,3,4,5-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "C1CSSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RBTUCNGNEMKWGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1633873 "Beilstein Registry Number" is_a: CHEBI:38540 [Term] id: CHEBI:38543 name: 1,2,3,4,6-pentathiepane def: "A pentathiepane that has formula C2H4S5." [] synonym: "1,2,3,4,6-pentathiepane" EXACT [ChEBI:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "C1SCSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VUWWZQBBXCOVBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38540 [Term] id: CHEBI:38043 name: 1,3,5-trioxane def: "A trioxane that has formula C3H6O3." [] synonym: "1,3,5-trioxacyclohexane" RELATED [ChemIDplus:] synonym: "sym-trioxane" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trioxane" RELATED [ChemIDplus:] synonym: "formaldehyde, trimer" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-Trioxan" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "C1OCOCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2230 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-88-3 "CAS Registry Number" xref: Beilstein:102769 "Beilstein Registry Number" xref: ChemIDplus:110-88-3 "CAS Registry Number" xref: ChEMBL:1019676 "ChEMBL COMPOUND" is_a: CHEBI:38044 is_a: CHEBI:36389 [Term] id: CHEBI:38789 name: 1,3,5,7-tetrazocane def: "A tetrazocane that has formula C4H12N4." [] synonym: "1,3,5,7-tetrazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7-tetraazacyclooctane" RELATED [ChEBI:] synonym: "octahydro-1,3,5,7-tetrazocine" RELATED [ChemIDplus:] synonym: "C4H12N4" RELATED FORMULA [ChEBI:] synonym: "C1NCNCNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNXALBRTUNJVIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6054-74-6 "CAS Registry Number" is_a: CHEBI:38788 is_a: CHEBI:36389 is_a: CHEBI:37949 [Term] id: CHEBI:38792 name: azocane def: "A member of the azocanes that has formula C7H15N." [] synonym: "heptamethyleneimine" RELATED [ChemIDplus:] synonym: "heptamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "azocane" EXACT IUPAC_NAME [IUPAC:] synonym: "azacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "perhydroazocine" RELATED [ChemIDplus:] synonym: "octahydroazocine" RELATED [NIST Chemistry WebBook:] synonym: "C7H15N" RELATED FORMULA [ChEBI:] synonym: "C1CCCNCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXNDZONIWRINJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1121-92-2 "CAS Registry Number" xref: Gmelin:130714 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1121-92-2 "CAS Registry Number" xref: Beilstein:102615 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38791 is_a: CHEBI:37949 [Term] id: CHEBI:39195 name: trithiane synonym: "Trithian" RELATED [ChEBI:] synonym: "trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 [Term] id: CHEBI:39194 name: 1,2,3-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "1,2,3-trithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Trithian" RELATED [ChEBI:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOMRRWJQOJMPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3325-33-5 "CAS Registry Number" xref: Beilstein:1236363 "Beilstein Registry Number" xref: ChemIDplus:3325-33-5 "CAS Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:4947 name: thiocyclam def: "A nereistoxin analogue insecticide that has formula C5H11NS3." [] synonym: "N,N-dimethyl-1,2,3-trithian-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiocyclam" EXACT [KEGG COMPOUND:] synonym: "N,N-dimethyl-1,2,3-trithian-5-ylamine" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)-1,2,3-trithiane" RELATED [ChemIDplus:] synonym: "Evisect" RELATED [KEGG COMPOUND:] synonym: "C5H11NS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNVLJEWNNDHELH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:31895-21-3 "CAS Registry Number" xref: ChemIDplus:4738857 "Beilstein Registry Number" xref: KEGG COMPOUND:C11473 "KEGG COMPOUND" xref: ChEMBL:1075823 "ChEMBL COMPOUND" xref: ChemIDplus:31895-21-3 "CAS Registry Number" is_a: CHEBI:39191 relationship: has_parent_hydride CHEBI:39194 [Term] id: CHEBI:39196 name: 1,3,5-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "s-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-trithiacyclohexane" RELATED [ChemIDplus:] synonym: "thioform" RELATED [NIST Chemistry WebBook:] synonym: "trimethylene trisulfide" RELATED [ChemIDplus:] synonym: "sym-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "trithioformaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "sym-Trithian" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-Trithian" RELATED [ChEBI:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1SCSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:291-21-4 "CAS Registry Number" xref: Gmelin:26380 "Gmelin Registry Number" xref: Beilstein:79834 "Beilstein Registry Number" xref: NIST Chemistry WebBook:291-21-4 "CAS Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:39197 name: 1,2,4-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "1,2,4-trithiacyclohexane" RELATED [ChEBI:] synonym: "1,2,4-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1CSSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNHWDCFHMOKLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6964730 "Beilstein Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:46923 name: dioxane synonym: "dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:46926 [Term] id: CHEBI:46924 name: 1,3-dioxane def: "A dioxane that has formula C4H8O2." [] synonym: "m-dioxane" RELATED [ChemIDplus:] synonym: "1,3-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "meta-dioxane" RELATED [ChemIDplus:] synonym: "trimethylene glycol methylene ether" RELATED [ChemIDplus:] synonym: "1,3-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,3-propanediol formal" RELATED [NIST Chemistry WebBook:] synonym: "dihydro-m-dioxin" RELATED [ChemIDplus:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "C1COCOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:505-22-6 "CAS Registry Number" xref: Beilstein:102532 "Beilstein Registry Number" xref: ChemIDplus:505-22-6 "CAS Registry Number" is_a: CHEBI:46923 is_a: CHEBI:59770 [Term] id: CHEBI:47032 name: 1,4-dioxane alt_id: CHEBI:46925 alt_id: CHEBI:41951 alt_id: CHEBI:34064 def: "A dioxane that has formula C4H8O2." [] synonym: "tetrahydro-1,4-dioxin" RELATED [NIST Chemistry WebBook:] synonym: "di(ethylene oxide)" RELATED [ChemIDplus:] synonym: "dioxane-1,4" RELATED [ChemIDplus:] synonym: "tetrahydro-p-dioxin" RELATED [ChemIDplus:] synonym: "1,4-Dioxan" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-para-dioxin" RELATED [ChemIDplus:] synonym: "1,4-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,4-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dioxan-1,4" RELATED [ChemIDplus:] synonym: "glycol ethylene ether" RELATED [ChemIDplus:] synonym: "1,4-DIETHYLENE DIOXIDE" RELATED [PDBeChem:] synonym: "1,4-Dioxane" EXACT [KEGG COMPOUND:] synonym: "p-Dioxane" RELATED [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1COCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:568522 "ChEMBL COMPOUND" xref: ChemIDplus:123-91-1 "CAS Registry Number" xref: NIST Chemistry WebBook:123-91-1 "CAS Registry Number" xref: Beilstein:102551 "Beilstein Registry Number" xref: PDBeChem:DIO "PDBeChem" xref: KEGG COMPOUND:123-91-1 "CAS Registry Number" xref: KEGG COMPOUND:C14440 "KEGG COMPOUND" relationship: has_role CHEBI:48355 is_a: CHEBI:46923 [Term] id: CHEBI:48426 name: 1,2-dioxane def: "A dioxane that has formula C4H8O2." [] synonym: "1,2-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydro-o-dioxin" RELATED [NIST Chemistry WebBook:] synonym: "o-dioxane" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "C1CCOOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXUJRCCNNHWFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5703-46-8 "CAS Registry Number" xref: ChemIDplus:5703-46-8 "CAS Registry Number" is_a: CHEBI:46923 [Term] id: CHEBI:46941 name: oxane def: "A member of the oxanes that has formula C5H10O." [] synonym: "Tetrahydropyran" RELATED [ChemIDplus:] synonym: "Tetrahydro-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "Pentamethylene oxide" RELATED [ChemIDplus:] synonym: "oxane" EXACT IUPAC_NAME [IUPAC:] synonym: "2H-tetrahydropyran" RELATED [ChEBI:] synonym: "Oxacyclohexane" RELATED [ChemIDplus:] synonym: "THP" RELATED [ChemIDplus:] synonym: "C5H10O" RELATED FORMULA [ChemIDplus:] synonym: "C1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102436 "Beilstein Registry Number" xref: NIST Chemistry WebBook:142-68-7 "CAS Registry Number" xref: ChemIDplus:142-68-7 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:46942 [Term] id: CHEBI:47843 name: dithiane synonym: "Dithian" RELATED [ChEBI:] synonym: "dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiacyclohexane" RELATED [ChEBI:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:51652 [Term] id: CHEBI:540 name: 1,4-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "para-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "tetrahydro-1,4-dithiin" RELATED [ChemIDplus:] synonym: "diethylene disulfide" RELATED [ChemIDplus:] synonym: "p-dithiane" RELATED [ChemIDplus:] synonym: "1,4-Dithian" RELATED [ChEBI:] synonym: "1,4-Dithiane" EXACT [KEGG COMPOUND:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102553 "Beilstein Registry Number" xref: ChemIDplus:505-29-3 "CAS Registry Number" xref: Gmelin:2182 "Gmelin Registry Number" xref: KEGG COMPOUND:C01871 "KEGG COMPOUND" xref: NIST Chemistry WebBook:505-29-3 "CAS Registry Number" xref: KEGG COMPOUND:505-29-3 "CAS Registry Number" is_a: CHEBI:47843 [Term] id: CHEBI:47844 name: 1,2-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "1,2-Dithian" RELATED [ChEBI:] synonym: "tetramethylene disulfide" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "o-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "C1CCSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWGKAYMVASWDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:505-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:505-20-4 "CAS Registry Number" xref: Beilstein:102504 "Beilstein Registry Number" is_a: CHEBI:47843 [Term] id: CHEBI:28059 name: cis-1,2-dithiane-4,5-diol alt_id: CHEBI:4663 alt_id: CHEBI:1750 alt_id: CHEBI:20267 alt_id: CHEBI:11922 def: "The cyclic form of dithioerythritol." [] synonym: "Oxidized dithioerythritol" RELATED [KEGG COMPOUND:] synonym: "4,5-cis-Dihydroxy-1,2-dithiacyclohexane" RELATED [KEGG COMPOUND:] synonym: "(4R,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-ZXZARUISSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1280352 "Beilstein Registry Number" xref: KEGG COMPOUND:C06484 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: has_parent_hydride CHEBI:47844 is_a: CHEBI:51652 [Term] id: CHEBI:47845 name: 1,3-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "1,3-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "dithiane-1,3" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dithian" RELATED [ChEBI:] synonym: "1,3-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "m-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "C1CSCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WQADWIOXOXRPLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:505-23-7 "CAS Registry Number" xref: Gmelin:26321 "Gmelin Registry Number" xref: Beilstein:102534 "Beilstein Registry Number" xref: NIST Chemistry WebBook:505-23-7 "CAS Registry Number" is_a: CHEBI:47843 [Term] id: CHEBI:48458 name: tetrahydrothiophene def: "A saturated organic heteromonocyclic parent that has formula C4H8S." [] synonym: "thiophane" RELATED [ChemIDplus:] synonym: "thiacyclopentane" RELATED [ChemIDplus:] synonym: "thiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "thiolan" RELATED [NIST Chemistry WebBook:] synonym: "tetramethylene sulfide" RELATED [ChemIDplus:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "C1CCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAOIDOHSFRTOEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-01-0 "CAS Registry Number" xref: ChemIDplus:110-01-0 "CAS Registry Number" xref: ChEMBL:421401 "ChEMBL COMPOUND" xref: Beilstein:102392 "Beilstein Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:49106 name: oxepane def: "A saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen." [] synonym: "oxepane" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxacycloheptane" RELATED [ChemIDplus:] synonym: "hexamethylene oxide" RELATED [ChEBI:] synonym: "C6H12O" RELATED FORMULA [ChEBI:] synonym: "C1CCCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHKSVZZTYJVEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:592-90-5 "CAS Registry Number" xref: Reaxys:102493 "Reaxys Registry Number" xref: Wikipedia:Oxepane "Wikipedia" is_a: CHEBI:36389 [Term] id: CHEBI:31046 name: 2-hydroxyhexano-6-lactone def: "An epsilon-lactone that has formula C6H10O3." [] synonym: "1-Oxa-2-oxo-3-hydroxycycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HUFRMAUWIZDZIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12314 "KEGG COMPOUND" xref: KEGG COMPOUND:80816-54-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:49106 is_a: CHEBI:50239 [Term] id: CHEBI:17075 name: 6-hydroxyhexano-6-lactone alt_id: CHEBI:12216 alt_id: CHEBI:2190 alt_id: CHEBI:20726 def: "A lactone that has formula C6H10O3." [] synonym: "7-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxyhexan-6-olide" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXIBGWAZMBWMLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03241 "KEGG COMPOUND" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:49106 [Term] id: CHEBI:663 name: 2-methylhexano-6-lactone def: "An epsilon-lactone that has formula C7H12O2." [] synonym: "1-Oxa-2-oxo-3-methylcycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-methyloxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCCCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYBOGQYZTIIPNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2549-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C10976 "KEGG COMPOUND" xref: Beilstein:4175411 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:49106 is_a: CHEBI:50239 [Term] id: CHEBI:33133 name: phospholane def: "A saturated organic heteromonocyclic parent that has formula C4H9P." [] synonym: "phospholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9P" RELATED FORMULA [ChEBI:] synonym: "C1CCPC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWLJTAJEHRYMCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605298 "Beilstein Registry Number" xref: ChemIDplus:3466-00-0 "CAS Registry Number" xref: Gmelin:323930 "Gmelin Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:30977 name: thiirane def: "A saturated organic heteromonocyclic parent that has formula C2H4S." [] synonym: "ethylene sulphide" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydrothiirene" RELATED [NIST Chemistry WebBook:] synonym: "ethylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "thiirane" EXACT IUPAC_NAME [IUPAC:] synonym: "thiacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "C2H4S" RELATED FORMULA [Beilstein:] synonym: "C1CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4S/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1278 "Gmelin Registry Number" xref: Beilstein:102379 "Beilstein Registry Number" xref: ChemIDplus:420-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:420-12-2 "CAS Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:32616 name: azepane def: "A member of the azepanes that has formula C6H13N." [] synonym: "hexahydro-1H-azepine" RELATED [NIST Chemistry WebBook:] synonym: "hexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "azepane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroazepine" RELATED [ChemIDplus:] synonym: "hexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "C6H13N" RELATED FORMULA [ChEBI:] synonym: "C1CCCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1084 "Beilstein Registry Number" xref: ChEMBL:899328 "ChEMBL COMPOUND" xref: Gmelin:130604 "Gmelin Registry Number" xref: ChemIDplus:111-49-9 "CAS Registry Number" xref: NIST Chemistry WebBook:111-49-9 "CAS Registry Number" is_a: CHEBI:46986 is_a: CHEBI:37949 is_a: CHEBI:36389 [Term] id: CHEBI:38419 name: saturated organic heterobicyclic parent synonym: "saturated organic heterobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:36388 is_a: CHEBI:27171 [Term] id: CHEBI:38420 name: quinuclidine def: "A saturated organic heterobicyclic parent that has formula C7H13N." [] synonym: "Chinuclidin" RELATED [ChEBI:] synonym: "1,4-ethylenepiperidine" RELATED [NIST Chemistry WebBook:] synonym: "4-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:] synonym: "1-azabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "quinuclidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-ethanopiperidine" RELATED [ChemIDplus:] synonym: "C7H13N" RELATED FORMULA [ChEBI:] synonym: "C1CN2CCC1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYHFKPVCBCYGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100-76-5 "CAS Registry Number" xref: Beilstein:1679273 "Beilstein Registry Number" xref: Gmelin:26726 "Gmelin Registry Number" xref: Beilstein:103111 "Beilstein Registry Number" xref: ChemIDplus:100-76-5 "CAS Registry Number" xref: Beilstein:5238377 "Beilstein Registry Number" xref: ChEMBL:783453 "ChEMBL COMPOUND" is_a: CHEBI:38419 is_a: CHEBI:26518 [Term] id: CHEBI:35573 name: organic mancude parent synonym: "organic mancude-ring parents" RELATED [ChEBI:] synonym: "organic mancude parents" RELATED [ChEBI:] is_a: CHEBI:35568 is_a: CHEBI:33245 [Term] id: CHEBI:50553 name: mancude carbobicyclic parent synonym: "carbobicyclic mancude-ring parents" RELATED [ChEBI:] synonym: "mancude carbobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:35573 is_a: CHEBI:36785 [Term] id: CHEBI:33084 name: octalene def: "A mancude carbobicyclic parent that has formula C14H12." [] synonym: "octalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1cccc2ccccccc2cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPVGJFDFSJUIG-VFLSUHNHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:257-55-6 "CAS Registry Number" xref: Beilstein:1904443 "Beilstein Registry Number" xref: Gmelin:1128059 "Gmelin Registry Number" is_a: CHEBI:50553 is_a: CHEBI:35428 [Term] id: CHEBI:33077 name: heptalene def: "A mancude carbobicyclic parent that has formula C12H10." [] synonym: "heptalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C2C=CC=CC=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDTGNKBZWQHIEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2038188 "Beilstein Registry Number" is_a: CHEBI:35428 is_a: CHEBI:50553 [Term] id: CHEBI:33074 name: pentalene def: "A mancude carbobicyclic parent that has formula C8H6." [] synonym: "pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2036517 "Beilstein Registry Number" is_a: CHEBI:35428 is_a: CHEBI:50553 [Term] id: CHEBI:37176 name: mononuclear parent hydride synonym: "mononuclear hydrides" RELATED [IUPAC:] synonym: "mononuclear hydride" RELATED [ChEBI:] synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33692 [Term] id: CHEBI:30429 name: indigane def: "An indium molecular entity that has formula H3In." [] synonym: "indium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoindium" EXACT IUPAC_NAME [IUPAC:] synonym: "InH3" RELATED [IUPAC:] synonym: "[InH3]" RELATED [IUPAC:] synonym: "indigane" EXACT IUPAC_NAME [IUPAC:] synonym: "H3In" RELATED FORMULA [ChEBI:] synonym: "[H][In]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQHBGCUHODCNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:163932 "Gmelin Registry Number" is_a: CHEBI:37112 is_a: CHEBI:37176 [Term] id: CHEBI:30431 name: indiganyl group synonym: "-InH2" RELATED [IUPAC:] synonym: "H2In-" RELATED [IUPAC:] synonym: "indiganyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2In" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30429 is_a: CHEBI:24433 [Term] id: CHEBI:30427 name: gallane def: "A gallium molecular entity that has formula GaH3." [] synonym: "GaH3" RELATED [NIST Chemistry WebBook:] synonym: "gallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "gallane" EXACT IUPAC_NAME [IUPAC:] synonym: "[GaH3]" RELATED [IUPAC:] synonym: "trihydridogallium" EXACT IUPAC_NAME [IUPAC:] synonym: "GaH3" RELATED [IUPAC:] synonym: "GaH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ga]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ga.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHMDYZQXPPOZDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13572-93-5 "CAS Registry Number" xref: Gmelin:48991 "Gmelin Registry Number" is_a: CHEBI:37111 is_a: CHEBI:37176 [Term] id: CHEBI:37119 name: gallanyl group synonym: "-GaH2" RELATED [IUPAC:] synonym: "H2Ga-" RELATED [IUPAC:] synonym: "gallanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GaH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30427 is_a: CHEBI:24433 [Term] id: CHEBI:30437 name: thallane def: "A thallium molecular entity that has formula H3Tl." [] synonym: "TlH3" RELATED [IUPAC:] synonym: "[TlH3]" RELATED [IUPAC:] synonym: "thallane" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Tl" RELATED FORMULA [ChEBI:] synonym: "[H][Tl]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWUWMQRSDSSETA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:362119 "Gmelin Registry Number" is_a: CHEBI:37110 is_a: CHEBI:37176 [Term] id: CHEBI:30442 name: thallanyl group synonym: "H2Tl-" RELATED [IUPAC:] synonym: "thallanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-TlH2" RELATED [IUPAC:] synonym: "H2Tl" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30437 is_a: CHEBI:24433 [Term] id: CHEBI:37181 name: trihydridoiodine def: "A mononuclear parent hydride that has formula H3I." [] synonym: "trihydridoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "lambda(3)-iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "iodinane" RELATED [ChEBI:] synonym: "H3I" RELATED FORMULA [ChEBI:] synonym: "[H]I([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3I/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPMSZXWCZKCHLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37176 [Term] id: CHEBI:33259 name: elemental molecular entity def: "A molecular entity all atoms of which have the same atomic number." [] synonym: "homoatomic entity" RELATED [ChEBI:] synonym: "homoatomic molecular entities" RELATED [ChEBI:] synonym: "homoatomic molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:33238 name: monoatomic entity def: "A monoatomic entity is a molecular entity consisting of a single atom." [] synonym: "monoatomic entities" RELATED [ChEBI:] synonym: "atomic entity" RELATED [ChEBI:] is_a: CHEBI:33259 [Term] id: CHEBI:33315 name: monoatomic helium synonym: "elemental helium" RELATED [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33680 [Term] id: CHEBI:33681 name: helium(0) def: "A monoatomic helium that has formula He." [] synonym: "helium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "atomic helium" RELATED [ChemIDplus:] synonym: "[He]" RELATED [MolBase:] synonym: "helium" RELATED [IUPAC:] synonym: "He" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-59-7 "CAS Registry Number" xref: MolBase:922 "MolBase" is_a: CHEBI:33315 [Term] id: CHEBI:33419 name: monoatomic carbon synonym: "atomic carbon" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] is_a: CHEBI:33415 is_a: CHEBI:33238 [Term] id: CHEBI:29434 name: carbide(4-) def: "A monoatomic carbon that has formula C." [] synonym: "methanetetraide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C(4-)" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MDUNCNLRRKCJGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33419 [Term] id: CHEBI:29436 name: carbon(1+) def: "A monoatomic carbon that has formula C." [] synonym: "carbon(1+)" EXACT [IUPAC:] synonym: "carbon cation" RELATED [NIST Chemistry WebBook:] synonym: "C(+)" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKDCRJWYAGBLFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14067-05-1 "CAS Registry Number" is_a: CHEBI:33419 [Term] id: CHEBI:33433 name: monoatomic halogen synonym: "monoatomic halogens" RELATED [ChEBI:] is_a: CHEBI:33238 [Term] id: CHEBI:33432 name: monoatomic chlorine synonym: "atomic chlorine" RELATED [ChEBI:] synonym: "Cl" RELATED FORMULA [ChEBI:] is_a: CHEBI:33433 is_a: CHEBI:33431 [Term] id: CHEBI:29311 name: chlorine(.) def: "A monoatomic chlorine that has formula Cl." [] synonym: "Cl(.)" RELATED [IUPAC:] synonym: "chlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine radical" RELATED [NIST Chemistry WebBook:] synonym: "monochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22537-15-1 "CAS Registry Number" is_a: CHEBI:33432 [Term] id: CHEBI:33785 name: monoatomic beryllium synonym: "atomic beryllium" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33784 is_a: CHEBI:33238 [Term] id: CHEBI:39133 name: beryllium ion synonym: "beryllium ions" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33785 [Term] id: CHEBI:49987 name: monoatomic krypton synonym: "Kr" RELATED FORMULA [ChEBI:] is_a: CHEBI:49986 is_a: CHEBI:33238 [Term] id: CHEBI:49695 name: krypton(0) def: "A monoatomic krypton that has formula Kr." [] synonym: "krypton(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "KRYPTON" RELATED [PDBeChem:] synonym: "[Kr]" RELATED [MolBase:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Kr" RELATED InChI [ChEBI:] synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:KR "PDBeChem" xref: MolBase:925 "MolBase" is_a: CHEBI:49987 [Term] id: CHEBI:49985 name: monoatomic xenon synonym: "Xe" RELATED FORMULA [ChEBI:] is_a: CHEBI:49984 is_a: CHEBI:33238 [Term] id: CHEBI:49956 name: xenon(0) def: "A monoatomic xenon that has formula Xe." [] synonym: "xenon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Xe]" RELATED [MolBase:] synonym: "xenon atom" RELATED [NIST Chemistry WebBook:] synonym: "XENON" RELATED [PDBeChem:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Xe" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:926 "MolBase" xref: PDBeChem:XE "PDBeChem" xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" is_a: CHEBI:49985 [Term] id: CHEBI:52453 name: xenon-129 atom def: "The stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(129)Xe" RELATED [IUPAC:] synonym: "xenon-129" RELATED [ChEBI:] synonym: "(129)54Xe" RELATED [IUPAC:] synonym: "xenon-129" EXACT IUPAC_NAME [IUPAC:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "[129Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Xe/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49956 is_a: CHEBI:49957 [Term] id: CHEBI:49990 name: monoatomic argon synonym: "Ar" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:49991 [Term] id: CHEBI:49474 name: argon(0) def: "A monoatomic argon that has formula Ar." [] synonym: "argon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "ARGON" RELATED [PDBeChem:] synonym: "argon" RELATED [PDBeChem:] synonym: "argon atom" RELATED [NIST Chemistry WebBook:] synonym: "[Ar]" RELATED [MolBase:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ar" RELATED InChI [ChEBI:] synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AR "PDBeChem" xref: MolBase:924 "MolBase" xref: NIST Chemistry WebBook:7440-37-1 "CAS Registry Number" is_a: CHEBI:49990 [Term] id: CHEBI:49994 name: monoatomic neon synonym: "Ne" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:49995 [Term] id: CHEBI:49993 name: neon(0) def: "A monoatomic neon that has formula Ne." [] synonym: "neon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ne]" RELATED [MolBase:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ne" RELATED InChI [ChEBI:] synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:923 "MolBase" xref: NIST Chemistry WebBook:7440-01-9 "CAS Registry Number" is_a: CHEBI:49994 [Term] id: CHEBI:49999 name: monoatomic radon is_a: CHEBI:33238 [Term] id: CHEBI:49997 name: radon(0) def: "A monoatomic radon that has an oxidation state of zero." [] synonym: "Radon-222" RELATED [KEGG COMPOUND:] synonym: "Alphatron" RELATED [ChemIDplus:] synonym: "[Rn]" RELATED [MolBase:] synonym: "radon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16454 "KEGG COMPOUND" xref: CiteXplore:22105600 "PubMed citation" xref: ChemIDplus:10043-92-2 "CAS Registry Number" xref: CiteXplore:19822438 "PubMed citation" xref: CiteXplore:20494496 "PubMed citation" xref: CiteXplore:21778159 "PubMed citation" xref: CiteXplore:21062804 "PubMed citation" xref: CiteXplore:21555169 "PubMed citation" xref: KEGG COMPOUND:14859-67-7 "CAS Registry Number" xref: Reaxys:14738348 "Reaxys Registry Number" xref: CiteXplore:22115433 "PubMed citation" xref: MolBase:927 "MolBase" xref: Wikipedia:Radon "Wikipedia" is_a: CHEBI:49999 [Term] id: CHEBI:25362 name: elemental molecule def: "A molecule all atoms of which have the same atomic number." [] synonym: "homoatomic molecules" RELATED [ChEBI:] synonym: "homoatomic molecule" RELATED [ChEBI:] is_a: CHEBI:25367 is_a: CHEBI:33259 [Term] id: CHEBI:33434 name: elemental halogen synonym: "elemental halogens" RELATED [ChEBI:] synonym: "elemental halogen" EXACT [ChEBI:] is_a: CHEBI:33259 [Term] id: CHEBI:33431 name: elemental chlorine is_a: CHEBI:33434 is_a: CHEBI:23117 [Term] id: CHEBI:33435 name: diatomic chlorine synonym: "Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33431 [Term] id: CHEBI:29310 name: dichlorine def: "A diatomic chlorine that has formula Cl2." [] synonym: "dichlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2" RELATED [IUPAC:] synonym: "chlorine" RELATED [ChemIDplus:] synonym: "molecular chlorine" RELATED [NIST Chemistry WebBook:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "ClCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KZBUYRJDOAKODT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7782-50-5 "CAS Registry Number" xref: Beilstein:3902968 "Beilstein Registry Number" xref: ChemIDplus:7782-50-5 "CAS Registry Number" xref: Gmelin:788 "Gmelin Registry Number" is_a: CHEBI:33435 [Term] id: CHEBI:36892 name: elemental fluorine is_a: CHEBI:33434 [Term] id: CHEBI:36895 name: monoatomic fluorine synonym: "atomic fluorine" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 [Term] id: CHEBI:30239 name: fluorine(.) def: "A monoatomic fluorine that has formula F." [] synonym: "fluorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "F(.)" RELATED [IUPAC:] synonym: "fluorine atom" RELATED [NIST Chemistry WebBook:] synonym: "fluorine radical" RELATED [NIST Chemistry WebBook:] synonym: "monofluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14762-94-8 "CAS Registry Number" xref: Gmelin:16281 "Gmelin Registry Number" is_a: CHEBI:36895 [Term] id: CHEBI:36890 name: diatomic fluorine synonym: "F2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 [Term] id: CHEBI:30236 name: difluorine def: "A diatomic fluorine that has formula F2." [] synonym: "fluorine" RELATED [NIST Chemistry WebBook:] synonym: "difluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "F2" RELATED [IUPAC:] synonym: "bifluoriden" RELATED [NIST Chemistry WebBook:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "FF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGOKWXKJXAPGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: Gmelin:544 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-41-4 "CAS Registry Number" is_a: CHEBI:36890 [Term] id: CHEBI:36893 name: elemental iodine is_a: CHEBI:33434 [Term] id: CHEBI:36897 name: monoatomic iodine synonym: "atomic iodine" RELATED [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 [Term] id: CHEBI:33115 name: iodine(.) def: "A monoatomic iodine that has formula I." [] synonym: "monoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine atom" RELATED [NIST Chemistry WebBook:] synonym: "I(.)" RELATED [IUPAC:] synonym: "iodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine radical" RELATED [NIST Chemistry WebBook:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14362-44-8 "CAS Registry Number" is_a: CHEBI:36897 [Term] id: CHEBI:36891 name: diatomic iodine synonym: "I2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 [Term] id: CHEBI:17606 name: diiodine alt_id: CHEBI:14461 alt_id: CHEBI:5947 def: "Molecule comprising two covalently bonded iodine atoms." [] synonym: "I2" RELATED [IUPAC:] synonym: "Jod" RELATED [NIST Chemistry WebBook:] synonym: "diiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular iodine" RELATED [NIST Chemistry WebBook:] synonym: "I2" RELATED [KEGG COMPOUND:] synonym: "Iodine" RELATED [KEGG COMPOUND:] synonym: "I2" RELATED FORMULA [KEGG COMPOUND:] synonym: "II" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7553-56-2 "CAS Registry Number" xref: ChemIDplus:7553-56-2 "CAS Registry Number" xref: Gmelin:1160 "Gmelin Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Beilstein:3587194 "Beilstein Registry Number" xref: KEGG COMPOUND:C01382 "KEGG COMPOUND" xref: KEGG COMPOUND:7553-56-2 "CAS Registry Number" is_a: CHEBI:36891 [Term] id: CHEBI:36898 name: diiodide(.1-) def: "A diatomic iodine that has formula I2." [] synonym: "[I2](.-)" RELATED [ChEBI:] synonym: "I2(.-)" RELATED [IUPAC:] synonym: "diiodide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBYUGJUYILLQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36891 [Term] id: CHEBI:36894 name: elemental bromine is_a: CHEBI:33434 [Term] id: CHEBI:36896 name: monoatomic bromine synonym: "atomic bromine" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 [Term] id: CHEBI:33117 name: bromine(.) def: "A monoatomic bromine that has formula Br." [] synonym: "monobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "Br(.)" RELATED [IUPAC:] synonym: "bromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine atom" RELATED [NIST Chemistry WebBook:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10097-32-2 "CAS Registry Number" is_a: CHEBI:36896 [Term] id: CHEBI:36900 name: bromine(1+) def: "A monoatomic bromine that has formula Br." [] synonym: "bromine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine cation" RELATED [NIST Chemistry WebBook:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOUPRKFYMHZDHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22541-56-6 "CAS Registry Number" is_a: CHEBI:36896 [Term] id: CHEBI:36889 name: diatomic bromine synonym: "Br2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 [Term] id: CHEBI:29224 name: dibromine def: "A diatomic bromine that has formula Br2." [] synonym: "dibromine" EXACT IUPAC_NAME [IUPAC:] synonym: "Brom" RELATED [NIST Chemistry WebBook:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "Br2" RELATED [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "BrBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GDTBXPJZTBHREO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7726-95-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7726-95-6 "CAS Registry Number" xref: Gmelin:1182 "Gmelin Registry Number" is_a: CHEBI:36889 [Term] id: CHEBI:46730 name: native element mineral synonym: "native element minerals" RELATED [ChEBI:] synonym: "native elements" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:33259 [Term] id: CHEBI:33418 name: graphite def: "An allotropic form of the element carbon consisting of layers of hexagonally arranged carbon atoms in a planar condensed ring system (graphene layers). The layers are stacked parallel to each other in a three-dimensional crystalline long-range order. There are two allotropic forms with different stacking arrangements, hexagonal and rhombohedral. The chemical bonds within the layers are covalent with sp(2) hybridization and with a C--C distance of 141.7 pm. The weak bonds between the layers are metallic with a strength comparable to van der Waals bonding only." [] synonym: "mineral carbon" RELATED [NIST Chemistry WebBook:] synonym: "Cn" RELATED [IUPAC:] synonym: "grafito" RELATED [IUPAC:] synonym: "black lead" RELATED [ChemIDplus:] synonym: "plumbago" RELATED [ChemIDplus:] synonym: "graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "Graphit" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45" RELATED SMILES [ChEBI:] xref: NIST Chemistry WebBook:7782-42-5 "CAS Registry Number" xref: ChemIDplus:7782-42-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12751-41-6 "CAS Registry Number" xref: Gmelin:22250 "Gmelin Registry Number" is_a: CHEBI:33415 relationship: has_part CHEBI:36973 is_a: CHEBI:46730 [Term] id: CHEBI:36977 name: hexagonal graphite def: "The thermodynamically stable form of graphite with an ABAB stacking sequence of the graphene layers. Hexagonal graphite is thermodynamically stable below approximately 2600 K and 6 GPa." [] synonym: "carbon(hP4)" EXACT IUPAC_NAME [IUPAC:] synonym: "graphite" RELATED [ChEBI:] synonym: "hexagonal graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] xref: Gmelin:38718 "Gmelin Registry Number" is_a: CHEBI:33418 [Term] id: CHEBI:36978 name: rhombohedral graphite def: "A thermodynamically unstable allotropic form of graphite with an ABCABC stacking sequence of the layers." [] synonym: "rhombohedral graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon(hR6)" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] xref: Gmelin:46622 "Gmelin Registry Number" is_a: CHEBI:33418 [Term] id: CHEBI:33417 name: diamond def: "An allotropic form of the element carbon with cubic structure which is thermodynamically stable at pressures above 6 GPa at room temperature and metastable at atmospheric pressure. At low pressures diamond converts rapidly to graphite at temperatures above 1900 K in an inert atmosphere. The chemical bonding between the carbon atoms is covalent with sp(3) hybridization." [] synonym: "carbon(cF8)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cn" RELATED [IUPAC:] synonym: "Diamant" RELATED [ChEBI:] synonym: "adamas" RELATED [ChEBI:] synonym: "diamante" RELATED [ChEBI:] synonym: "diamond" EXACT [NIST Chemistry WebBook:] synonym: "diamant" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "*[C@]12C[C@H]3C[C@@]45C[C@]67C[C@H]8C[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13C[C@@H]%14C[C@]%12%12C[C@@]%10(C8)[C@H]6[C@@]68[C@@H]%12[C@]%10(C%14)C[C@@](C3)([C@H]1[C@@H]([C@H]%13%10)[C@@]%116[C@@H]([C@H]79)[C@H]24)[C@@H]58" RELATED SMILES [ChEBI:] xref: NIST Chemistry WebBook:7782-40-3 "CAS Registry Number" xref: ChemIDplus:7782-40-3 "CAS Registry Number" xref: Gmelin:13847 "Gmelin Registry Number" xref: Gmelin:15667 "Gmelin Registry Number" is_a: CHEBI:33415 is_a: CHEBI:46730 [Term] id: CHEBI:33415 name: elemental carbon synonym: "carbon" RELATED [ChemIDplus:] xref: NIST Chemistry WebBook:7440-44-0 "CAS Registry Number" xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: Gmelin:8868 "Gmelin Registry Number" xref: NIST Chemistry WebBook:82600-58-6 "CAS Registry Number" is_a: CHEBI:50860 is_a: CHEBI:33259 [Term] id: CHEBI:33416 name: fullerene def: "A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms." [] synonym: "fullerene" EXACT [IUPAC:] synonym: "fullerenos" RELATED [IUPAC:] synonym: "Fulleren" RELATED [ChEBI:] synonym: "fullerenes" EXACT IUPAC_NAME [IUPAC:] synonym: "fulereno" RELATED [ChEBI:] synonym: "fullereno" RELATED [IUPAC:] synonym: "fulerenos" RELATED [ChEBI:] is_a: CHEBI:33415 is_a: CHEBI:33640 [Term] id: CHEBI:33128 name: C60 fullerene def: "A fullerene that has formula C60." [] synonym: "buckminsterfulereno" RELATED [ChEBI:] synonym: "Buckminsterfulleren" RELATED [ChEBI:] synonym: "[5,6]fullerene-C60-Ih" RELATED [ChemIDplus:] synonym: "fullerene C60" RELATED [ChemIDplus:] synonym: "soccerballene" RELATED [ChEBI:] synonym: "[60]fullerene" RELATED [IUPAC:] synonym: "fullerene 60" RELATED [ChemIDplus:] synonym: "(C60-Ih)[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "Buckyball" RELATED [ChEBI:] synonym: "buckminsterfullerene" RELATED [NIST Chemistry WebBook:] synonym: "footballene" RELATED [ChemIDplus:] synonym: "[60-Ih]fullerene" RELATED [IUPAC:] synonym: "C60" RELATED FORMULA [ChEBI:] synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59" RELATED InChI [ChEBI:] synonym: "InChIKey=XMWRBQBLMFGWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:99685-96-8 "CAS Registry Number" xref: Beilstein:5901022 "Beilstein Registry Number" xref: Gmelin:100331 "Gmelin Registry Number" xref: ChemIDplus:99685-96-8 "CAS Registry Number" is_a: CHEBI:33416 [Term] id: CHEBI:33195 name: C70 fullerene def: "A fullerene that has formula C70." [] synonym: "rugbyballene" RELATED [ChEBI:] synonym: "C70 fullerene" EXACT [ChemIDplus:] synonym: "fullerene C70" RELATED [ChemIDplus:] synonym: "fullerene 70" RELATED [ChemIDplus:] synonym: "(C70-D5h(6))[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "[70-D5h]fullerene" RELATED [IUPAC:] synonym: "C70" RELATED FORMULA [ChEBI:] synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64" RELATED InChI [ChEBI:] synonym: "InChIKey=ATLMFJTZZPOKLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115383-22-7 "CAS Registry Number" xref: Beilstein:6843004 "Beilstein Registry Number" xref: NIST Chemistry WebBook:115383-22-7 "CAS Registry Number" is_a: CHEBI:33416 [Term] id: CHEBI:33420 name: diatomic carbon synonym: "C2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33415 [Term] id: CHEBI:30081 name: dicarbide(2-) def: "The dianion formed by loss of the two protons from acetylene (ethyne)." [] synonym: "acetylide dianion" RELATED [ChEBI:] synonym: "ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2(2-)" RELATED [IUPAC:] synonym: "dicarbide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylide" RELATED [IUPAC:] synonym: "[C2](2-)" RELATED [ChEBI:] synonym: "acetylide ion" RELATED [ChEBI:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWWMOACCGFHMEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141177 "Gmelin Registry Number" is_a: CHEBI:33420 [Term] id: CHEBI:30082 name: dicarbide(1.-) def: "A diatomic carbon that has formula C2." [] synonym: "[C2](-)" RELATED [ChEBI:] synonym: "ethynid-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2(-)" RELATED [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHWLRFQJZNQFGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:50802-47-6 "CAS Registry Number" is_a: CHEBI:33420 [Term] id: CHEBI:30083 name: dicarbon def: "A diatomic carbon that has formula C2." [] synonym: "dicarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "C2" RELATED [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBVWYGNGGJURHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12070-15-4 "CAS Registry Number" xref: Gmelin:196 "Gmelin Registry Number" is_a: CHEBI:33420 [Term] id: CHEBI:30084 name: dicarbon(1+) def: "A diatomic carbon that has formula C2." [] synonym: "[C2](+)" RELATED [ChEBI:] synonym: "dicarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2(+)" RELATED [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C]#[C+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADIRGMFQWJHVBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33420 [Term] id: CHEBI:36973 name: graphene def: "A single carbon layer of the graphite structure, describing its nature by analogy to a polycyclic aromatic hydrocarbon of quasi infinite size." [] synonym: "graphene" EXACT [IUPAC:] synonym: "graphene layer" EXACT IUPAC_NAME [IUPAC:] synonym: "graphene" EXACT [IUPAC:] synonym: "grafeno" RELATED [IUPAC:] synonym: "Graphen" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "*c1c(*)c2c(*)c3c(*)c4c(*)c5c(*)c(*)c6c(*)c7c(*)c8c(*)c9c(*)c(*)c(*)c%10c(*)c%11c(*)c%12c(*)c%13c(*)c(*)c%14c(*)c%15c(*)c%16c(*)c(c1*)c2c1c3c2c4c3c5c6c4c7c5c8c(c9%10)c%11c6c%12c7c%13c%14c8c%15c(c%161)c2c1c3c4c(c56)c7c81" RELATED SMILES [ChEBI:] is_a: CHEBI:33415 [Term] id: CHEBI:50812 name: carbon nanostructure synonym: "carbon nanostructures" RELATED [ChEBI:] is_a: CHEBI:33415 is_a: CHEBI:50795 [Term] id: CHEBI:50811 name: carbon nanohorn def: "A single-walled carbon nanostructure with an irregular horn-like shape." [] synonym: "CNH" RELATED [ChEBI:] is_a: CHEBI:50812 [Term] id: CHEBI:50594 name: carbon nanotube def: "A molecule consisting of a graphene cylinder or two or more concentric graphene cylinders." [] synonym: "nanotubo de carbono" RELATED [ChEBI:] synonym: "nanotubes de carbone" RELATED [ChEBI:] synonym: "nanotubos de carbono" RELATED [ChEBI:] synonym: "CNT" RELATED [ChEBI:] synonym: "carbon nanotubes" RELATED [ChEBI:] synonym: "Kohlenstoffnanoroehre" RELATED [ChEBI:] synonym: "nanotube de carbone" RELATED [ChEBI:] synonym: "Kohlenstoffnanoroehren" RELATED [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:50812 [Term] id: CHEBI:50595 name: single-walled carbon nanotube def: "A carbon nanotube consisting of a single graphene cylinder. Different kinds of single-walled carbon nanotube are distinguished by the indices (n,m) which describe the vector along which the graphene is rolled. The chiral angle is the angle between the vector and the origin and can take any value between 0 and 30degree." [] synonym: "single-walled carbon nanotubes" RELATED [ChEBI:] synonym: "single-wall CNT" RELATED [ChEBI:] synonym: "SWNT" RELATED [ChEBI:] synonym: "single-walled CNT" RELATED [ChEBI:] is_a: CHEBI:50594 [Term] id: CHEBI:50798 name: armchair carbon nanotube def: "A single-walled carbon nanotube with equal n and m indices. Armchair carbon nanotubes have a chiral angle of 30degree and are metallic." [] synonym: "armchair carbon nanotubes" RELATED [ChEBI:] is_a: CHEBI:50595 [Term] id: CHEBI:50799 name: zigzag carbon nanotube def: "A single walled carbon nanotube with (n,m) indices equal to (n,0) or (0,m). Zigzag carbon nanotubes have a chiral angle of 0degree and can be either metallic or semiconducting." [] synonym: "zig-zag carbon nanotube" RELATED [ChEBI:] is_a: CHEBI:50595 [Term] id: CHEBI:50800 name: chiral carbon nanotube def: "A single-walled carbon nanotube with unequal (n,m) indices and a chiral angle of between 0 and 30degree." [] is_a: CHEBI:50595 [Term] id: CHEBI:50801 name: metallic single-walled carbon nanotube def: "A single-walled carbon nanotube with (n,m) indices such that n-m is a multiple of 3." [] is_a: CHEBI:50595 [Term] id: CHEBI:50802 name: semiconducting single-walled carbon nanotube def: "A single-walled carbon nanotube with (n,m) indices such that n-m is not a multiple of 3." [] is_a: CHEBI:50595 [Term] id: CHEBI:50596 name: multi-walled carbon nanotube def: "A molecule consisting of three or more concentric graphene cylinders." [] synonym: "multi-wall CNT" RELATED [ChEBI:] synonym: "multi-walled carbon nanotubes" RELATED [ChEBI:] synonym: "multi-walled CNT" RELATED [ChEBI:] synonym: "MWNT" RELATED [ChEBI:] is_a: CHEBI:50594 [Term] id: CHEBI:50806 name: carbon nanotubosome def: "A hollow shell consisting of covalently cross-linked carbon nanotubes." [] synonym: "carbon nanotubosomes" RELATED [ChEBI:] is_a: CHEBI:50795 relationship: has_part CHEBI:50594 [Term] id: CHEBI:50807 name: carbon nanorod def: "A nanostructure produced by filling the hollow cavity of a carbon nanotube with different substance." [] synonym: "CNR" RELATED [ChEBI:] synonym: "CNRs" RELATED [ChEBI:] synonym: "carbon nanorods" RELATED [ChEBI:] is_a: CHEBI:50805 relationship: has_part CHEBI:50594 [Term] id: CHEBI:50813 name: carbon nanorope def: "A carbon nanostructure consisting of carbon nanotubes which have been spun or bundled together." [] synonym: "carbon nanoropes" RELATED [ChEBI:] synonym: "carbon nanotube rope" RELATED [ChEBI:] is_a: CHEBI:50812 relationship: has_part CHEBI:50594 [Term] id: CHEBI:50797 name: double-walled carbon nanotube def: "A carbon nanotube consisting of two concentric graphene cylinders." [] synonym: "double-walled carbon nanotubes" RELATED [ChEBI:] synonym: "DWNT" RELATED [ChEBI:] is_a: CHEBI:50594 [Term] id: CHEBI:50814 name: carbon nanofibre def: "A carbon nanostructure consisting of layers of stacked graphite cones or plates." [] synonym: "carbon nanofibers" RELATED [ChEBI:] synonym: "carbon nanofibres" RELATED [ChEBI:] synonym: "carbon nanofiber" RELATED [ChEBI:] is_a: CHEBI:50812 [Term] id: CHEBI:33579 name: main group molecular entity def: "A molecular entity containing one or more atoms from any of groups 1, 2, 13, 14, 15, 16, 17, and 18 of the periodic table." [] synonym: "main group molecular entities" RELATED [ChEBI:] synonym: "main group compounds" RELATED [ChEBI:] is_a: CHEBI:23367 relationship: has_part CHEBI:33318 [Term] id: CHEBI:33583 name: noble gas molecular entity def: "A main group molecular entity containing one or more atoms of any noble gas." [] synonym: "noble gas molecular entity" EXACT [ChEBI:] synonym: "noble gas molecular entities" RELATED [ChEBI:] synonym: "noble gas compounds" RELATED [ChEBI:] is_a: CHEBI:33579 relationship: has_part CHEBI:33309 [Term] id: CHEBI:33679 name: helium molecular entity synonym: "helium molecular entity" EXACT [ChEBI:] synonym: "helium compounds" RELATED [ChEBI:] synonym: "helium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33674 relationship: has_part CHEBI:30217 is_a: CHEBI:33583 [Term] id: CHEBI:33680 name: elemental helium is_a: CHEBI:33679 [Term] id: CHEBI:33687 name: diatomic helium synonym: "He2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33680 [Term] id: CHEBI:33685 name: dihelium def: "A diatomic helium that has formula He2." [] synonym: "dihelium" EXACT IUPAC_NAME [IUPAC:] synonym: "helium dimer" RELATED [NIST Chemistry WebBook:] synonym: "He2" RELATED [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVQTHCLRQIINU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-98-4 "CAS Registry Number" xref: Gmelin:48 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33682 name: dihelium(1+) def: "A diatomic helium that has formula He2." [] synonym: "dihelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[He2](+)" RELATED [ChEBI:] synonym: "dihelium cation" RELATED [ChEBI:] synonym: "He2(+)" RELATED [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJTYDXIUNGESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33684 name: dihelium(2+) def: "A diatomic helium that has formula He2." [] synonym: "dihelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2(2+)" RELATED [IUPAC:] synonym: "dihelium dication" RELATED [ChEBI:] synonym: "[He2](2+)" RELATED [ChEBI:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He+][He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=POSAACOWGKHSJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:50 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33686 name: dihelide(1-) def: "A diatomic helium that has formula He2." [] synonym: "[He2](-)" RELATED [ChEBI:] synonym: "dihelide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2(-)" RELATED [ChEBI:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUONMHFMKUTRCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141165 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:36907 name: neon molecular entity synonym: "neon molecular entities" RELATED [ChEBI:] synonym: "neon compounds" RELATED [ChEBI:] synonym: "neon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 relationship: has_part CHEBI:33310 [Term] id: CHEBI:49995 name: elemental neon is_a: CHEBI:36907 [Term] id: CHEBI:36908 name: argon molecular entity synonym: "argon molecular entities" RELATED [ChEBI:] synonym: "argon compounds" RELATED [ChEBI:] synonym: "argon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 relationship: has_part CHEBI:49475 [Term] id: CHEBI:49991 name: elemental argon is_a: CHEBI:36908 [Term] id: CHEBI:36909 name: krypton molecular entity synonym: "krypton compounds" RELATED [ChEBI:] synonym: "krypton molecular entity" EXACT [ChEBI:] synonym: "krypton molecular entities" RELATED [ChEBI:] is_a: CHEBI:33583 relationship: has_part CHEBI:49696 [Term] id: CHEBI:49986 name: elemental krypton is_a: CHEBI:36909 [Term] id: CHEBI:36910 name: xenon molecular entity synonym: "xenon molecular entity" EXACT [ChEBI:] synonym: "xenon compounds" RELATED [ChEBI:] synonym: "xenon molecular entities" RELATED [ChEBI:] is_a: CHEBI:33583 relationship: has_part CHEBI:49957 [Term] id: CHEBI:49984 name: elemental xenon is_a: CHEBI:36910 [Term] id: CHEBI:50000 name: tetraxenonogold(2+) def: "A xenon molecular entity that has formula AuXe4." [] synonym: "tetraxenonidogold(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuXe4](2+)" RELATED [IUPAC:] synonym: "AuXe4" RELATED FORMULA [ChEBI:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4Xe/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FIAFJDZYGVZLAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1818633 "Gmelin Registry Number" xref: Gmelin:1524944 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:36910 [Term] id: CHEBI:50001 name: tetraxenonogold bis(undecafluorodiantimonate) def: "A xenon molecular entity that has formula AuF22Sb4Xe4." [] synonym: "[AuXe4](Sb2F11)2" RELATED [IUPAC:] synonym: "tetraxenonidogold(2+) bis[mu-fluorido-bis(pentafluoridoantimonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF22Sb4Xe4" RELATED FORMULA [ChEBI:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVYVZYPXPBDALA-UHFFFAOYSA-A" RELATED InChIKey [ChEBI:] xref: Gmelin:1820159 "Gmelin Registry Number" xref: Gmelin:1820063 "Gmelin Registry Number" is_a: CHEBI:36910 relationship: has_part CHEBI:50000 relationship: has_part CHEBI:50002 [Term] id: CHEBI:36911 name: radon molecular entity synonym: "radon molecular entity" EXACT [ChEBI:] synonym: "radon compounds" RELATED [ChEBI:] synonym: "radon molecular entities" RELATED [ChEBI:] is_a: CHEBI:33583 relationship: has_part CHEBI:33314 [Term] id: CHEBI:33675 name: p-block molecular entity def: "A p-block molecular entity is a molecular entity containing one or more atoms of a p-block element." [] synonym: "p-block molecular entities" RELATED [ChEBI:] synonym: "p-block molecular entitiy" RELATED [ChEBI:] synonym: "p-block compounds" RELATED [ChEBI:] is_a: CHEBI:33579 relationship: has_part CHEBI:33560 [Term] id: CHEBI:33581 name: boron group molecular entity synonym: "boron group molecular entities" RELATED [ChEBI:] relationship: has_part CHEBI:33317 is_a: CHEBI:33675 [Term] id: CHEBI:22916 name: boron molecular entity synonym: "boron compounds" RELATED [ChEBI:] synonym: "boron molecular entities" RELATED [ChEBI:] synonym: "boron molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:27560 is_a: CHEBI:33581 [Term] id: CHEBI:38278 name: organoboron compound def: "A compound containing at least one carbon-boron bond." [] synonym: "organoboron compounds" RELATED [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:33285 [Term] id: CHEBI:38279 name: carborane def: "A class of boron compound of general formula [(CH)a(BH)mHb](c) where c can be positive, negative or zero. The CH groups occupy polyhedron vertices, and other hydrogen atoms are either bridging or terminal." [] synonym: "carbaboranes" EXACT IUPAC_NAME [IUPAC:] synonym: "carboranes" RELATED [ChEBI:] synonym: "Carbaboran" RELATED [ChEBI:] synonym: "carborane" EXACT [ChEBI:] synonym: "carboranes" RELATED [IUPAC:] synonym: "Carboran" RELATED [ChEBI:] is_a: CHEBI:38278 [Term] id: CHEBI:38282 name: dicarba-closo-dodecaborane(12) synonym: "carborane" RELATED [ChemIDplus:] synonym: "dicarbadodecaborane" RELATED [ChemIDplus:] synonym: "B10C2H12" RELATED [IUPAC:] synonym: "Carboran" RELATED [ChemIDplus:] synonym: "dicarbadodecaborane(12)" RELATED [ChemIDplus:] synonym: "dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12402-95-8 "CAS Registry Number" is_a: CHEBI:38279 [Term] id: CHEBI:38283 name: 1,2-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "1,2-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "o-carborane" RELATED [NIST Chemistry WebBook:] synonym: "o-dicarbadodecaborane(12)" RELATED [ChemIDplus:] synonym: "1,2-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "o-carborane(12)" RELATED [ChemIDplus:] synonym: "o-barene" RELATED [ChemIDplus:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPDYBWGWYRHTPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27211 "Gmelin Registry Number" xref: ChemIDplus:16872-09-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16872-09-6 "CAS Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38286 name: 1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12) def: "An aminopyrimidine that has formula C8H20B10N4." [] synonym: "2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE" RELATED [PDBeChem:] synonym: "5-{[1,2-dicarba-closo-dodecaboran(12)-1-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20B10N4" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123Cc1c(C)nc(N)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWXMVDFGVQUJHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:34B "PDBeChem" relationship: has_parent_hydride CHEBI:38283 is_a: CHEBI:38338 [Term] id: CHEBI:38284 name: 1,7-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "neocarborane" RELATED [ChemIDplus:] synonym: "1,7-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "m-carborane" RELATED [NIST Chemistry WebBook:] synonym: "1,7-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "1,7-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "neobarene" RELATED [ChemIDplus:] synonym: "m-barene" RELATED [ChemIDplus:] synonym: "m-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([C]8915[H])[C]%10467[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H12B10/c1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHBIWBXUPGPZST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27210 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16986-24-6 "CAS Registry Number" xref: ChemIDplus:16986-24-6 "CAS Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38285 name: 1,12-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "1,12-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "p-carborane" RELATED [ChEBI:] synonym: "1,12-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]11%10([H])[B]22%11([H])[B]%12%13%14([H])[B]35([H])([B]6%123([H])[B]12%13([H])[C]78%103[H])[C]49%11%14[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H12B10/c1-3-4(1)6(1)7(1)5(1,3)9(3)2-8(3,4,9)10(2,4,6)12(2,6,7)11(2,5,7)9/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJEZTZCGCCTAFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20644-12-6 "CAS Registry Number" xref: Gmelin:27236 "Gmelin Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38294 name: dicarba-nido-undecaborane(11) synonym: "dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H11B9" RELATED FORMULA [ChEBI:] is_a: CHEBI:38279 [Term] id: CHEBI:38293 name: 7,8-dicarba-nido-undecaborane(11) def: "A dicarba-nido-undecaborane(11) that has formula C2H11B9." [] synonym: "7,8-dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H11B9" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBKGEAOSLKEWSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:260943 "Gmelin Registry Number" is_a: CHEBI:38294 [Term] id: CHEBI:38348 name: 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) def: "An aminopyrimidine that consists of 7,8-dicarba-nido-undecaborane(11) bearing a (2,4-diamino-6-methylpyrimidin-5-yl)methyl substituent at position 7." [] synonym: "5-{[7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H19B9N4" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[C]67([H])[C]89(Cc%10c(C)nc(N)nc%10N)[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:38293 is_a: CHEBI:38338 [Term] id: CHEBI:38349 name: (7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) def: "An optically active form of 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) that has (7R)-configuration." [] synonym: "5-{[(7R)-7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE" RELATED [PDBeChem:] synonym: "C8H19B9N4" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:39B "PDBeChem" is_a: CHEBI:38348 relationship: is_enantiomer_of CHEBI:38350 [Term] id: CHEBI:38350 name: (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) def: "An optically active form of 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) that has (7S)-configuration." [] synonym: "5-{[(7S)-7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE" RELATED [PDBeChem:] synonym: "C8H19B9N4" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:39E "PDBeChem" is_a: CHEBI:38348 relationship: is_enantiomer_of CHEBI:38349 [Term] id: CHEBI:50976 name: tetraorganoborate compound synonym: "tetraorganoborate compounds" RELATED [ChEBI:] synonym: "tetraorganoborates" RELATED [ChEBI:] is_a: CHEBI:38278 [Term] id: CHEBI:50935 name: tetraorganoborate salt def: "Compounds with the general structure R4B(-)M(+), where R are organyl groups and M(+) is a metal cation." [] synonym: "boronate salts" RELATED [ChEBI:] synonym: "boronates" RELATED [ChEBI:] is_a: CHEBI:50976 [Term] id: CHEBI:50936 name: alkynylborate salt def: "A salt R4B(-)M(+) where at least one of the R groups is an alkynyl group." [] synonym: "alkynyl boronate salts" RELATED [ChEBI:] synonym: "alkynyl boronates" RELATED [ChEBI:] is_a: CHEBI:50935 [Term] id: CHEBI:50937 name: potassium tetraethynylborate def: "An alkynylborate salt that has formula C8H4BK." [] synonym: "potassium tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4BK" RELATED FORMULA [ChEBI:] synonym: "[K+].C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESUPMNSZGLKJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:574280 "Gmelin Registry Number" xref: Beilstein:4005275 "Beilstein Registry Number" is_a: CHEBI:50936 relationship: has_part CHEBI:50939 [Term] id: CHEBI:50977 name: tetraorganoborate ion def: "A compound R4B(-) where R are organyl groups." [] is_a: CHEBI:50976 [Term] id: CHEBI:38895 name: cyanotriphenylborate(1-) def: "A tetraorganoborate ion that has formula C19H15BN." [] synonym: "(cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "(cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15BN" RELATED FORMULA [ChEBI:] synonym: "N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYJITQQQMJSBOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3910397 "Beilstein Registry Number" xref: ChEMBL:1151560 "ChEMBL COMPOUND" xref: Gmelin:53607 "Gmelin Registry Number" is_a: CHEBI:50977 [Term] id: CHEBI:50938 name: alkynylborate ion def: "A compound R4B(-) where at least one of the R groups is an alkynyl group." [] synonym: "alkynyl boronates" RELATED [ChEBI:] synonym: "alkynyl boronate ion" RELATED [ChEBI:] is_a: CHEBI:50977 [Term] id: CHEBI:50939 name: tetraethynylborate def: "An alkynylborate ion that has formula C8H4B." [] synonym: "tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4B" RELATED FORMULA [ChEBI:] synonym: "C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H4B/c1-5-9(6-2,7-3)8-4/h1-4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHDUQIUZQMNJAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:559831 "Gmelin Registry Number" xref: Beilstein:4126488 "Beilstein Registry Number" is_a: CHEBI:50938 [Term] id: CHEBI:52190 name: borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H)." [] synonym: "boroporphyrin" RELATED [ChEBI:] synonym: "boroporphyrins" RELATED [ChEBI:] synonym: "borylated porphyrins" RELATED [ChEBI:] synonym: "borylporphyrins" RELATED [ChEBI:] synonym: "borylated porphyrin" RELATED [ChEBI:] is_a: CHEBI:26214 is_a: CHEBI:38278 [Term] id: CHEBI:52192 name: diborylporphyrin def: "A borylporphyrin compound containing two groups of formula BRR' (where R or R' can be H)." [] synonym: "diborylated porphyrin" RELATED [ChEBI:] synonym: "diborylporphyrins" RELATED [ChEBI:] synonym: "diborylated porphyrins" RELATED [ChEBI:] synonym: "diboroporphyrin" RELATED [ChEBI:] synonym: "diboroporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 [Term] id: CHEBI:52194 name: 5,10-diborylporphyrin def: "A diborylporphyrin that has formula C20H16B2N4." [] synonym: "5,10-bis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "15,20-diborylporphine" RELATED [ChEBI:] synonym: "15,20-diborylporphyrin" RELATED [ChEBI:] synonym: "5,10-diborylporphine" RELATED [ChEBI:] synonym: "C20H16B2N4" RELATED FORMULA [ChEBI:] synonym: "Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16B2N4/c21-19-15-5-3-13(24-15)9-11-1-2-12(23-11)10-14-4-6-16(25-14)20(22)18-8-7-17(19)26-18/h1-10,24-25H,21-22H2/b11-9-,12-10-,13-9-,14-10-,19-15+,19-17+,20-16+,20-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=UIWMXNJQQSZDII-UPVVYHLRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52192 [Term] id: CHEBI:52196 name: monoborylporphyrin def: "A borylporphyrin compound containing one group only of formula BRR' (where R or R' can be H)." [] synonym: "monoborylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 [Term] id: CHEBI:52197 name: 5-borylporphyrin def: "A monoborylporphyrin that has formula C20H15BN4." [] synonym: "5-borylporphine" RELATED [ChEBI:] synonym: "5-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15BN4" RELATED FORMULA [ChEBI:] synonym: "Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15BN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H,21H2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=YOCYALJMOMMNNJ-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52196 is_a: CHEBI:52198 [Term] id: CHEBI:52198 name: meso-borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to one or more methine groups of the porphyrin ring." [] synonym: "meso-borylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 is_a: CHEBI:52188 [Term] id: CHEBI:52203 name: beta-borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-borylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 is_a: CHEBI:52187 [Term] id: CHEBI:52204 name: 2-borylporphyrin def: "A beta-borylporphyrin that has formula C20H15BN4." [] synonym: "2-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "2-borylporphine" RELATED [ChEBI:] synonym: "C20H15BN4" RELATED FORMULA [ChEBI:] synonym: "Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VQBINKFJNGWISU-ZFGIDIDVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52203 [Term] id: CHEBI:52205 name: tetraborylporphyrin def: "A substituted porphyrin compound containing four groups of formula BRR' (where R or R' can be H)." [] synonym: "tetraborylporphyrins" RELATED [ChEBI:] synonym: "tetraborylated porphyrin" RELATED [ChEBI:] is_a: CHEBI:52190 [Term] id: CHEBI:52207 name: 5,10,15,20-tetraborylporphyrin def: "A tetraborylporphyrin that has formula C20H18B4N4." [] synonym: "5,10,15,20-tetraborylporphine" RELATED [ChEBI:] synonym: "5,10,15,20-tetrakis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18B4N4" RELATED FORMULA [ChEBI:] synonym: "Bc1c2ccc(n2)c(B)c2ccc([nH]2)c(B)c2ccc(n2)c(B)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18B4N4/c21-17-9-1-2-10(25-9)18(22)12-5-6-14(27-12)20(24)16-8-7-15(28-16)19(23)13-4-3-11(17)26-13/h1-8,25,28H,21-24H2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWTXHJKNBHTIS-OTHQCIQNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52205 [Term] id: CHEBI:38900 name: boron halide is_a: CHEBI:22916 [Term] id: CHEBI:38901 name: boron fluoride is_a: CHEBI:38900 [Term] id: CHEBI:33093 name: boron trifluoride def: "A boron fluoride that has formula BF3." [] synonym: "trifluoroborane" EXACT IUPAC_NAME [IUPAC:] synonym: "[BF3]" RELATED [IUPAC:] synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Bortrifluorid" RELATED [ChEBI:] synonym: "BF3" RELATED [IUPAC:] synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroboron" RELATED [NIST Chemistry WebBook:] synonym: "boron fluoride" RELATED [NIST Chemistry WebBook:] synonym: "BF3" RELATED FORMULA [ChEBI:] synonym: "FB(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BF3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEOIRVLGSZEPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7637-07-2 "CAS Registry Number" xref: Gmelin:1519 "Gmelin Registry Number" xref: ChemIDplus:7637-07-2 "CAS Registry Number" is_a: CHEBI:38901 [Term] id: CHEBI:38902 name: tetrafluoroboric acid def: "A boron fluoride that has formula BHF4." [] synonym: "hydrogen tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "HBF4" RELATED [IUPAC:] synonym: "fluoroboric acid" RELATED [ChemIDplus:] synonym: "tetrafluoroboric acid" EXACT [ChemIDplus:] synonym: "hydrogen tetrafluoroborate" RELATED [ChemIDplus:] synonym: "borofluoric acid" RELATED [ChemIDplus:] synonym: "hydrogen tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "fluoboric acid" RELATED [ChemIDplus:] synonym: "BHF4" RELATED FORMULA [ChEBI:] synonym: "[H+].F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BF4/c2-1(3,4)5/q-1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:21702 "Gmelin Registry Number" xref: ChemIDplus:16872-11-0 "CAS Registry Number" is_a: CHEBI:38901 relationship: is_conjugate_acid_of CHEBI:38899 [Term] id: CHEBI:38981 name: boranylidene def: "The species :BR containing an electrically neutral univalent boron atom with two formally non-bonding electrons." [] synonym: "borylenes" RELATED [IUPAC:] synonym: "borenes" RELATED [IUPAC:] synonym: "boranylidenes" RELATED [ChEBI:] synonym: "boranylidenes" EXACT IUPAC_NAME [IUPAC:] synonym: "RB" RELATED FORMULA [ChEBI:] is_a: CHEBI:22916 [Term] id: CHEBI:38987 name: methylborylene def: "A boranylidene that has formula CH3B." [] synonym: "methylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3B" RELATED FORMULA [ChEBI:] synonym: "[B]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3B/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOVEIULSMWWNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:745574 "Gmelin Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:38991 name: 1-naphthylborylene def: "A boranylidene that has formula C10H7B." [] synonym: "1-naphthylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7B" RELATED FORMULA [ChEBI:] synonym: "[B]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPHBTFDXKUVCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3047859 "Beilstein Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:38992 name: 9-anthrylborylene def: "A boranylidene that has formula C14H9B." [] synonym: "anthracen-9-ylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9B" RELATED FORMULA [ChEBI:] synonym: "[B]c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOABNTQAIWPPNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9999152 "Beilstein Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:33620 name: aluminium molecular entity synonym: "aluminium compounds" RELATED [ChEBI:] synonym: "aluminium molecular entities" RELATED [ChEBI:] synonym: "aluminium molecular entity" EXACT [ChEBI:] synonym: "aluminum compounds" RELATED [ChEBI:] is_a: CHEBI:33581 relationship: has_part CHEBI:28984 [Term] id: CHEBI:33626 name: aluminium hydroxides synonym: "aluminum hydroxides" RELATED [ChEBI:] synonym: "hydroxides of aluminum" RELATED [ChEBI:] synonym: "hydroxides of aluminium" RELATED [ChEBI:] is_a: CHEBI:33620 [Term] id: CHEBI:33130 name: aluminium hydroxide alt_id: CHEBI:31195 alt_id: CHEBI:30193 def: "A member of the aluminium hydroxides that has formula H3AlO3." [] synonym: "Aluminum hydroxide" RELATED [KEGG COMPOUND:] synonym: "trihydroxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminiumhydroxid" RELATED [ChEBI:] synonym: "Al(OH)3" RELATED [ChEBI:] synonym: "H3AlO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] synonym: "[H]O[Al](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNROFYMDJYEPJX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEMBL:774657 "ChEMBL COMPOUND" xref: Wikipedia:Aluminum_Hydroxide "Wikipedia" xref: KEGG COMPOUND:C13391 "KEGG COMPOUND" xref: KEGG COMPOUND:21645-51-2 "CAS Registry Number" xref: NIST Chemistry WebBook:21645-51-2 "CAS Registry Number" xref: ChemIDplus:21645-51-2 "CAS Registry Number" xref: Gmelin:22216 "Gmelin Registry Number" is_a: CHEBI:33626 [Term] id: CHEBI:30195 name: alpha-aluminium hydroxide synonym: "bayerite" RELATED [ChEBI:] synonym: "aluminium hydroxide (bayerite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Al(OH)3" RELATED [ChEBI:] synonym: "Al(OH)3 (bayerite type)" RELATED [IUPAC:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] xref: Gmelin:45324 "Gmelin Registry Number" xref: Gmelin:76002 "Gmelin Registry Number" is_a: CHEBI:33130 [Term] id: CHEBI:30194 name: gamma-aluminium hydroxide synonym: "hydrargillite" RELATED [ChEBI:] synonym: "gamma-Al(OH)3" RELATED [ChEBI:] synonym: "Gibbsite (Al(OH)3)" RELATED [ChemIDplus:] synonym: "Al(OH)3 (gibbsite type)" RELATED [IUPAC:] synonym: "aluminium hydroxide (gibbsite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "gibbsite" RELATED [ChEBI:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] xref: Gmelin:262682 "Gmelin Registry Number" xref: Gmelin:813976 "Gmelin Registry Number" xref: ChemIDplus:14762-49-3 "CAS Registry Number" xref: Gmelin:813931 "Gmelin Registry Number" is_a: CHEBI:33130 [Term] id: CHEBI:31197 name: dihydroxy(stearato)aluminium def: "An aluminium coordination entity that has formula C18H37AlO4." [] synonym: "dibasic aluminum stearate" RELATED [ChemIDplus:] synonym: "dihydroxy(stearato)aluminum" RELATED [ChemIDplus:] synonym: "dihydroxyaluminum stearate" RELATED [ChemIDplus:] synonym: "dihydroxido(octadecanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37AlO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UGMCXQCYOVCMTB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7047-84-9 "CAS Registry Number" xref: ChemIDplus:7047-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C13339 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33130 is_a: CHEBI:36668 [Term] id: CHEBI:35510 name: aluminium salt synonym: "aluminium salt" EXACT [ChEBI:] synonym: "aluminium salts" RELATED [ChEBI:] is_a: CHEBI:33620 [Term] id: CHEBI:38495 name: aluminium phosphide def: "An aluminium salt that has formula AlP." [] synonym: "aluminum monophosphide" RELATED [NIST Chemistry WebBook:] synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum phosphide" RELATED [ChemIDplus:] synonym: "AlP" RELATED FORMULA [ChEBI:] synonym: "[Al+3].[P-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.P/q+3;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PGCGUUGEUBFBPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:20859-73-8 "CAS Registry Number" xref: ChemIDplus:20859-73-8 "CAS Registry Number" xref: Gmelin:37808 "Gmelin Registry Number" is_a: CHEBI:35510 relationship: has_role CHEBI:38500 [Term] id: CHEBI:33736 name: polyaluminium cluster synonym: "polyaluminum clusters" RELATED [ChEBI:] synonym: "polyaluminium clusters" RELATED [ChEBI:] synonym: "aluminium clusters" RELATED [ChEBI:] is_a: CHEBI:33732 is_a: CHEBI:33620 [Term] id: CHEBI:36069 name: tridecaatomic aluminium synonym: "tridecaatomic aluminum" RELATED [ChEBI:] synonym: "Al13" RELATED FORMULA [ChEBI:] is_a: CHEBI:33736 [Term] id: CHEBI:35997 name: tridecaaluminate(1-) def: "A tridecaatomic aluminium that has formula Al13." [] synonym: "tridecaaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al13(-)" RELATED [ChEBI:] synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "[Al]123[Al]4567[Al]89%10[Al]44%11%12[Al]55%13[Al]11%14%15[Al]4545[Al]8%118%11[Al]99%16%17[Al]26%102[Al-]3191[Al]%1448%16[Al]7%12%13%155%11%1721" RELATED SMILES [ChEBI:] synonym: "InChI=1S/13Al/q;;;;;;;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLCLPTXJXRIESS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1544898 "Gmelin Registry Number" is_a: CHEBI:36069 [Term] id: CHEBI:35999 name: tridecaaluminium def: "A tridecaatomic aluminium that has formula Al13." [] synonym: "Al13" RELATED [IUPAC:] synonym: "tridecaaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "[Al]123[Al]4567[Al]89%10[Al]1414[Al]22%11%12[Al]33%13%14[Al]55%15[Al]6868[Al]3535[Al]9669[Al]%10121[Al]%11%1336[Al]74%12%14%158591" RELATED SMILES [ChEBI:] synonym: "InChI=1S/13Al" RELATED InChI [ChEBI:] synonym: "InChIKey=GTGHQKMSBYWIPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1543497 "Gmelin Registry Number" xref: Gmelin:102696 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110846-93-0 "CAS Registry Number" is_a: CHEBI:36069 [Term] id: CHEBI:36668 name: aluminium coordination entity synonym: "aluminium coordination entities" RELATED [ChEBI:] synonym: "aluminium coordination compounds" RELATED [ChEBI:] synonym: "aluminium coordination entity" EXACT [ChEBI:] synonym: "aluminum coordination compounds" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:33620 [Term] id: CHEBI:30114 name: aluminium trichloride def: "An aluminium coordination entity that has formula AlCl3." [] synonym: "Aluminum trichloride" RELATED [NIST Chemistry WebBook:] synonym: "[AlCl3]" RELATED [IUPAC:] synonym: "trichloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroalumane" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl3" RELATED [IUPAC:] synonym: "Aluminum chloride anhydrous" RELATED [ChemIDplus:] synonym: "aluminium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VSCWAEJMTAWNJL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1876 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7446-70-0 "CAS Registry Number" xref: ChemIDplus:7446-70-0 "CAS Registry Number" is_a: CHEBI:36668 relationship: has_role CHEBI:39143 [Term] id: CHEBI:49464 name: aluminium trifluoride alt_id: CHEBI:30112 alt_id: CHEBI:49463 def: "An aluminium coordination entity that has formula AlF3." [] synonym: "trifluoroalumane" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum fluoride" RELATED [ChemIDplus:] synonym: "trifluoridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlF3" RELATED [IUPAC:] synonym: "[AlF3]" RELATED [IUPAC:] synonym: "aluminium(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "ALUMINUM FLUORIDE" RELATED [PDBeChem:] synonym: "AlF3" RELATED FORMULA [ChEBI:] synonym: "F[Al](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZUFWVZNOTSEM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7784-18-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-18-1 "CAS Registry Number" xref: Gmelin:1649 "Gmelin Registry Number" xref: PDBeChem:AF3 "PDBeChem" is_a: CHEBI:36668 [Term] id: CHEBI:30132 name: chloridoaluminium(1+) def: "An aluminium coordination entity that has formula AlCl." [] synonym: "[AlCl](+)" RELATED [ChEBI:] synonym: "Aluminum chloride cation" RELATED [NIST Chemistry WebBook:] synonym: "chloridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl(+)" RELATED [IUPAC:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "[Al+]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.ClH/h;1H/q+2;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFMUQTZUSZJTAW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:56648-54-5 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30131 name: chloridoaluminium def: "An aluminium coordination entity that has formula AlCl." [] synonym: "[AlCl]" RELATED [IUPAC:] synonym: "chloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum monochloride" RELATED [NIST Chemistry WebBook:] synonym: "aluminium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "[Al]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZMHKHHRLNWLMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13595-81-8 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:33129 name: di-mu-bromidobis(dibromidoaluminium) def: "An aluminium coordination entity that has formula Al2Br6." [] synonym: "dialuminum hexabromide" RELATED [NIST Chemistry WebBook:] synonym: "di-mu-bromidobis(dibromidoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "dialuminium hexabromide" RELATED [ChEBI:] synonym: "[Br2Al(mu-Br)2AlBr2]" RELATED [IUPAC:] synonym: "Al2Br6" RELATED FORMULA [ChEBI:] synonym: "Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XZDOYUMROHPIGW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:3312 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18898-34-5 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30113 name: di-mu-chloridobis(dichloridoaluminium) def: "An aluminium coordination entity that has formula Al2Cl6." [] synonym: "di-mu-chlorotetrachlorodialuminum" RELATED [NIST Chemistry WebBook:] synonym: "dialuminium hexachloride" RELATED [ChEBI:] synonym: "[Cl2Al(mu-Cl)2AlCl2]" RELATED [IUPAC:] synonym: "di-mu-chloridobis(dichloridoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hexachloride" RELATED [ChemIDplus:] synonym: "Al2Cl6" RELATED FORMULA [ChEBI:] synonym: "[Cl][Al-]1([Cl])[Cl+][Al-]([Cl])([Cl])[Cl+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Al.4ClH.2Cl/h;;4*1H;;/q2*+1;;;;;2*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YFORPUWFUQTTNV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:3087 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13845-12-0 "CAS Registry Number" xref: ChemIDplus:13845-12-0 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30196 name: hexaaquaaluminium(3+) def: "An aluminium coordination entity that has formula H12AlO6." [] synonym: "hexaaquaaluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Al(OH2)6](3+)" RELATED [IUPAC:] synonym: "H12AlO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Al+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YPUVTLQZHBUGSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26562 "Gmelin Registry Number" xref: MolBase:486 "MolBase" is_a: CHEBI:36668 [Term] id: CHEBI:31196 name: tris(lactato)aluminium def: "An aluminium coordination entity that has formula C9H15AlO9." [] synonym: "aluminum tris(alpha-hydroxypropionate)" RELATED [ChemIDplus:] synonym: "tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium" RELATED [ChemIDplus:] synonym: "tris(2-hydroxypropanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2-hydroxypropanoato)aluminum" RELATED [ChemIDplus:] synonym: "aluminium trilactate" RELATED [ChemIDplus:] synonym: "Aluminum lactate" RELATED [KEGG COMPOUND:] synonym: "tris(lactato)aluminium" EXACT [ChemIDplus:] synonym: "C9H15AlO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VXYADVIJALMOEQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18917-91-4 "CAS Registry Number" xref: Gmelin:1098285 "Gmelin Registry Number" xref: KEGG COMPOUND:C12870 "KEGG COMPOUND" xref: ChemIDplus:18917-91-4 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:37111 name: gallium molecular entity synonym: "gallium molecular entities" RELATED [ChEBI:] synonym: "gallium compounds" RELATED [ChEBI:] synonym: "gallium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 relationship: has_part CHEBI:49631 [Term] id: CHEBI:37112 name: indium molecular entity synonym: "indium molecular entity" EXACT [ChEBI:] synonym: "indium molecular entities" RELATED [ChEBI:] synonym: "indium compounds" RELATED [ChEBI:] is_a: CHEBI:33581 relationship: has_part CHEBI:30430 [Term] id: CHEBI:37114 name: elemental indium is_a: CHEBI:37112 [Term] id: CHEBI:37115 name: monoatomic indium synonym: "atomic indium" RELATED [ChEBI:] synonym: "In" RELATED FORMULA [ChEBI:] is_a: CHEBI:37114 [Term] id: CHEBI:37116 name: diindium def: "An elemental indium that has formula In2." [] synonym: "indium dimer" RELATED [NIST Chemistry WebBook:] synonym: "In2" RELATED [IUPAC:] synonym: "diindium" EXACT IUPAC_NAME [IUPAC:] synonym: "In2" RELATED FORMULA [ChEBI:] synonym: "[In]#[In]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2In" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHNIMDZIYANJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1081 "Gmelin Registry Number" xref: NIST Chemistry WebBook:61178-97-0 "CAS Registry Number" is_a: CHEBI:37114 [Term] id: CHEBI:37110 name: thallium molecular entity synonym: "thallium molecular entities" RELATED [ChEBI:] synonym: "thallium compounds" RELATED [ChEBI:] synonym: "thallium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 relationship: has_part CHEBI:30440 [Term] id: CHEBI:37113 name: elemental thallium is_a: CHEBI:37110 [Term] id: CHEBI:37109 name: monoatomic thallium synonym: "atomic thallium" RELATED [ChEBI:] synonym: "Tl" RELATED FORMULA [ChEBI:] is_a: CHEBI:37113 [Term] id: CHEBI:37118 name: dithallium def: "An elemental thallium that consists of two thallium atoms joined via a triple bond." [] synonym: "dithallium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl2" RELATED [IUPAC:] synonym: "thallium dimer" RELATED [NIST Chemistry WebBook:] synonym: "Tl2" RELATED FORMULA [ChEBI:] synonym: "[Tl]#[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Tl" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFCREGJOCVASG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:76939-73-6 "CAS Registry Number" is_a: CHEBI:37113 [Term] id: CHEBI:33582 name: carbon group molecular entity synonym: "carbon group molecular entity" EXACT [ChEBI:] synonym: "carbon group molecular entities" RELATED [ChEBI:] relationship: has_part CHEBI:33306 is_a: CHEBI:33675 [Term] id: CHEBI:50860 name: organic molecular entity alt_id: CHEBI:33244 alt_id: CHEBI:25700 def: "Any molecular entity that contains carbon." [] synonym: "organic molecular entities" RELATED [ChEBI:] synonym: "organic entity" RELATED [ChEBI:] synonym: "organic compounds" RELATED [ChEBI:] relationship: has_part CHEBI:27594 is_a: CHEBI:33582 [Term] id: CHEBI:488395 name: cyclo(1, 12)-Pen-K34-I-D-D-I30-T88-D-Y-I-S84-C-OH is_a: CHEBI:50860 [Term] id: CHEBI:24913 name: isoprenoid def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] synonym: "isoprenoid" EXACT [ChEBI:] synonym: "isoprenoids" RELATED [ChEBI:] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR01 "LIPID MAPS class" xref: CiteXplore:12769708 "PubMed citation" xref: CiteXplore:19219049 "PubMed citation" is_a: CHEBI:18059 is_a: CHEBI:50860 [Term] id: CHEBI:53183 name: apo carotenoid def: "A compound arising from loss of part of the carotene skeleton (excluding retinoids)" [] synonym: "apo carotenoids" RELATED [ChEBI:] is_a: CHEBI:24913 [Term] id: CHEBI:53175 name: 13-apo-beta-carotenone def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position." [] synonym: "13-apo-beta-caroten-12-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Apo-13-carotenone" RELATED [ChemIDplus:] synonym: "C18H26O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=UBTNVRPIHJRBCI-LUXGDSJYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15342640 "PubMed citation" xref: Beilstein:2052829 "Beilstein Registry Number" xref: ChemIDplus:85354-07-0 "CAS Registry Number" is_a: CHEBI:53183 is_a: CHEBI:51689 [Term] id: CHEBI:53217 name: citranaxanthin def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions." [] synonym: "(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one" RELATED [ChemIDplus:] synonym: "C33H44O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDJTOVRIHGKNU-ZWERVMMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2019740 "Beilstein Registry Number" xref: ChemIDplus:3604-90-8 "CAS Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:53183 is_a: CHEBI:51689 [Term] id: CHEBI:18059 name: lipid alt_id: CHEBI:6486 alt_id: CHEBI:14517 alt_id: CHEBI:25054 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] synonym: "Lipid" EXACT [KEGG COMPOUND:] synonym: "lipid" EXACT [UniProt:] synonym: "lipids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01356 "KEGG COMPOUND" is_a: CHEBI:50860 [Term] id: CHEBI:26739 name: sphingolipid def: "Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone." [] synonym: "sphingolipids" RELATED [ChEBI:] is_a: CHEBI:18059 is_a: CHEBI:36963 is_a: CHEBI:35352 [Term] id: CHEBI:24402 name: glycosphingolipid alt_id: CHEBI:5498 def: "A glycosphingolipid is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid." [] synonym: "glycosphingolipids" RELATED [ChEBI:] xref: Wikipedia:Glycosphingolipid "Wikipedia" is_a: CHEBI:33563 is_a: CHEBI:26739 [Term] id: CHEBI:36526 name: acidic glycosphingolipid alt_id: CHEBI:2428 alt_id: CHEBI:22208 is_a: CHEBI:24402 [Term] id: CHEBI:27253 name: uronoglycosphingolipid is_a: CHEBI:36526 [Term] id: CHEBI:63083 name: alpha-D-glucuronosylceramide def: "A uronoglycosphingolipid where the uronosyl head group is alpha-D-glucuronic acid." [] synonym: "alpha-D-GlcA-Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GSL-1" RELATED [ChEBI:] synonym: "C25H44NO9R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:21167756 "PubMed citation" is_a: CHEBI:27253 [Term] id: CHEBI:61816 name: lysoganglioside def: "Any ganglioside lacking the ceramide N-acyl group." [] synonym: "lyso-gangliosides" RELATED [ChEBI:] synonym: "lyso gangliosides" RELATED [ChEBI:] synonym: "lyso ganglioside" RELATED [ChEBI:] synonym: "lyso-ganglioside" RELATED [ChEBI:] synonym: "lysogangliosides" RELATED [ChEBI:] is_a: CHEBI:36526 [Term] id: CHEBI:28892 name: ganglioside alt_id: CHEBI:36525 alt_id: CHEBI:5274 alt_id: CHEBI:26669 def: "A molecule composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids linked on the sugar chain." [] synonym: "gangliosides" RELATED [ChEBI:] synonym: "gangliosides" RELATED [LIPID MAPS:] synonym: "sialoglycosphingolipids" EXACT IUPAC_NAME [IUPAC:] synonym: "Ganglioside" EXACT [KEGG COMPOUND:] xref: Wikipedia:Ganglioside "Wikipedia" xref: CiteXplore:2088646 "PubMed citation" xref: CiteXplore:16158191 "PubMed citation" xref: KEGG COMPOUND:C01808 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0601 "LIPID MAPS class" is_a: CHEBI:17761 is_a: CHEBI:36526 [Term] id: CHEBI:36541 name: sialotriaosylceramide is_a: CHEBI:28892 [Term] id: CHEBI:27703 name: beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-NeuGc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5248 alt_id: CHEBI:21179 is_a: CHEBI:36541 [Term] id: CHEBI:28648 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:5210 alt_id: CHEBI:5247 alt_id: CHEBI:21178 def: "A sialotriaosylceramide consisting of the pentasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide." [] synonym: "GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "disialoganglioside GD2" RELATED [ChEBI:] synonym: "GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "GD2" RELATED [KEGG COMPOUND:] synonym: "ganglioside GD2" RELATED [ChEBI:] synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H103N4O34R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:9317004 "PubMed citation" xref: CiteXplore:6204642 "PubMed citation" xref: Wikipedia:GD2 "Wikipedia" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG GLYCAN:G00114 "KEGG GLYCAN" xref: KEGG COMPOUND:C06134 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0601AN00 "LIPID MAPS instance" is_a: CHEBI:36541 [Term] id: CHEBI:16121 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:7118 alt_id: CHEBI:21578 alt_id: CHEBI:16156 alt_id: CHEBI:12558 alt_id: CHEBI:21512 synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] synonym: "C50H86N3O26R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00176 "KEGG GLYCAN" xref: KEGG COMPOUND:C04924 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57646 is_a: CHEBI:36541 [Term] id: CHEBI:51013 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide alt_id: CHEBI:12556 alt_id: CHEBI:21146 alt_id: CHEBI:7115 def: "A sialotriaosylceramide consisting of the tetrasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] synonym: "ganglioside GM2" RELATED [ChEBI:] synonym: "monosialoganglioside GM2" RELATED [ChEBI:] synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "GM2" RELATED [KEGG COMPOUND:] synonym: "Tay-Sachs ganglioside" RELATED [KEGG COMPOUND:] synonym: "C50H86N3O26R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:6210531 "PubMed citation" xref: CiteXplore:333030 "PubMed citation" xref: CiteXplore:8250149 "PubMed citation" xref: CiteXplore:2933632 "PubMed citation" xref: Patent:WO0123431 "Patent" xref: KEGG GLYCAN:G00109 "KEGG GLYCAN" xref: CiteXplore:2457654 "PubMed citation" xref: CiteXplore:19130519 "PubMed citation" xref: CiteXplore:2564593 "PubMed citation" xref: CiteXplore:7243492 "PubMed citation" xref: CiteXplore:6214725 "PubMed citation" xref: CiteXplore:18207611 "PubMed citation" xref: CiteXplore:6225718 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG COMPOUND:C04884 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58857 is_a: CHEBI:36541 [Term] id: CHEBI:21509 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine synonym: "N-acetyl-D-galactosaminyl-N-acetylneuraminyl-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [ChEBI:] is_a: CHEBI:51013 [Term] id: CHEBI:60327 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine def: "The N-octadecanoyl analogue of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine." [] synonym: "GM2" RELATED [ChEBI:] synonym: "GM2 lipid" RELATED [ChEBI:] synonym: "ganglioside GM2" RELATED [ChEBI:] synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H121N3O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GIVLTTJNORAZON-HDBOBKCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12118248 "PubMed citation" is_a: CHEBI:21509 relationship: has_role CHEBI:59132 [Term] id: CHEBI:12555 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H86N3O26R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:36541 [Term] id: CHEBI:61732 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer def: "A sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "ganglioside GT2" RELATED [ChEBI:] synonym: "GT2" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H120N5O42R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: KEGG GLYCAN:G00119 "KEGG GLYCAN" is_a: CHEBI:36541 [Term] id: CHEBI:36542 name: sialopentaosylceramide def: "A ganglioside in which the oligosaccharide portion is composed of a pentasaccharide containing one or more sialic acid residues." [] is_a: CHEBI:28892 [Term] id: CHEBI:28007 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5246 alt_id: CHEBI:21177 is_a: CHEBI:36542 [Term] id: CHEBI:59228 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialopentaosylceramide having beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialopentaosyl component." [] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "GalNAc-GD1a" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "IV(4)GalNAcGD1a" RELATED [ChEBI:] synonym: "Ganglioside GalNAc-GD1a" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylgalactosaminyl GD1a" RELATED [KEGG GLYCAN:] synonym: "GalNAc-GD1a ganglioside" RELATED [ChEBI:] synonym: "C75H126N5O44R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@H](O)[C@H]2O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0601BG00 "LIPID MAPS instance" xref: CiteXplore:8982115 "PubMed citation" xref: CiteXplore:2450092 "PubMed citation" xref: CiteXplore:10949532 "PubMed citation" xref: KEGG GLYCAN:G00168 "KEGG GLYCAN" is_a: CHEBI:36542 [Term] id: CHEBI:61575 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A fucosyl oligoglycosylceramide consisting of ganglioside GM1 having an alpha-L-fucosyl residue attached at the 2-position of the galactose at the reducing end." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucosyl-GM1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "FucGM1" RELATED [ChEBI:] synonym: "C62H106N3O35R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:8905401 "PubMed citation" xref: CiteXplore:8305235 "PubMed citation" xref: CiteXplore:7742477 "PubMed citation" xref: KEGG GLYCAN:G00166 "KEGG GLYCAN" xref: CiteXplore:11750045 "PubMed citation" xref: CiteXplore:1384262 "PubMed citation" xref: CiteXplore:1339041 "PubMed citation" xref: CiteXplore:10704706 "PubMed citation" xref: CiteXplore:11714535 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:8076384 "PubMed citation" xref: CiteXplore:1851663 "PubMed citation" xref: CiteXplore:7993838 "PubMed citation" xref: CiteXplore:8173336 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36542 [Term] id: CHEBI:61753 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialopentaosylceramide having beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialopentaosyl component." [] synonym: "GalNAc-GM1b" RELATED [KEGG GLYCAN:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-acetylgalactosaminyl GM1b" RELATED [KEGG GLYCAN:] synonym: "IV(4)GalNAcGM1b" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C64H109N4O36R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:8982115 "PubMed citation" xref: CiteXplore:7926015 "PubMed citation" xref: CiteXplore:11525808 "PubMed citation" xref: CiteXplore:7691804 "PubMed citation" xref: KEGG GLYCAN:G00167 "KEGG GLYCAN" xref: CiteXplore:2450092 "PubMed citation" is_a: CHEBI:36542 [Term] id: CHEBI:62374 name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialopentaosylceramide consisting of a branched nonasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetylglucosamine residue and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "IV3-a-NeuAc,III3-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "IV3NeuAc,III3Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C62H106N3O35R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:7693048 "PubMed citation" xref: KEGG GLYCAN:G00063 "KEGG GLYCAN" is_a: CHEBI:36542 [Term] id: CHEBI:36543 name: sialotetraosylceramide is_a: CHEBI:28892 [Term] id: CHEBI:36528 name: alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer alt_id: CHEBI:22433 alt_id: CHEBI:22432 alt_id: CHEBI:62569 alt_id: CHEBI:12289 alt_id: CHEBI:10309 def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "sialosylneolactotetraosylceramide" RELATED [ChEBI:] synonym: "Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "snLc4Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "Sialyl-3-paragloboside" RELATED [KEGG GLYCAN:] synonym: "SPG" RELATED [ChEBI:] synonym: "IV3-a-Neu5Ac-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "3'-LM1" RELATED [KEGG GLYCAN:] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "sialylparagloboside" RELATED [ChEBI:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:11342254 "PubMed citation" xref: KEGG GLYCAN:G00062 "KEGG GLYCAN" xref: CiteXplore:2960671 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG COMPOUND:C04936 "KEGG COMPOUND" is_a: CHEBI:36543 relationship: is_conjugate_acid_of CHEBI:58665 [Term] id: CHEBI:18216 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:21145 alt_id: CHEBI:12946 alt_id: CHEBI:52056 alt_id: CHEBI:4149 def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." [] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "monosialo GM1" RELATED [ChEBI:] synonym: "Gal(beta1-3)GalNAc(beta1-4)[Neu5Ac(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "monosialoganglioside-GM1" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "ganglioside GM1" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-beta-D-N-acetyl-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [UniProt:] synonym: "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "GM1" RELATED [KEGG COMPOUND:] synonym: "GM1a" RELATED [KEGG COMPOUND:] synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00110 "KEGG GLYCAN" xref: CiteXplore:8857725 "PubMed citation" xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:6204642 "PubMed citation" xref: Wikipedia:GM1 "Wikipedia" xref: CiteXplore:2457654 "PubMed citation" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: CiteXplore:16758576 "PubMed citation" xref: KEGG COMPOUND:C04911 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:20970 name: D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine is_a: CHEBI:18216 [Term] id: CHEBI:28175 name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:5209 alt_id: CHEBI:21150 def: "A sialotetraosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "disialoganglioside GD1b" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "II(3)Neu5Ac2GgOse4Cer" RELATED [ChemIDplus:] synonym: "II(3)(Neuaca2-8NeuAc)Gg4Cer" RELATED [ChemIDplus:] synonym: "ganglioside GD1b" RELATED [ChEBI:] synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "disialo GD1b" RELATED [ChEBI:] synonym: "Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "GD1b" RELATED [KEGG COMPOUND:] synonym: "C67H113N4O39R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0601AQ00 "LIPID MAPS instance" xref: CiteXplore:8857725 "PubMed citation" xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:6204642 "PubMed citation" xref: KEGG GLYCAN:G00115 "KEGG GLYCAN" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:27938 "PubMed citation" xref: CiteXplore:19221437 "PubMed citation" xref: Reaxys:10056853 "Reaxys Registry Number" xref: ChemIDplus:19553-76-5 "CAS Registry Number" xref: CiteXplore:10949532 "PubMed citation" xref: KEGG COMPOUND:C06141 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:27515 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:5229 alt_id: CHEBI:21170 def: "A sialotetraosylceramide consisting of a branched octasaccharide made up from four sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasialoganglioside GQ1b" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)4 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "ganglioside GQ1b" RELATED [ChEBI:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "GQ1" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C89H147N6O55R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00117 "KEGG GLYCAN" xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:1514781 "PubMed citation" xref: LIPID MAPS:LMSP0601AV00 "LIPID MAPS instance" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:20478781 "PubMed citation" xref: KEGG COMPOUND:C06139 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:27691 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21171 alt_id: CHEBI:5231 def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "GT1a" RELATED [KEGG GLYCAN:] synonym: "Ganglioside GT1a" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C78H130N5O47R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: LIPID MAPS:LMSP0601AW00 "LIPID MAPS instance" xref: CiteXplore:17130419 "PubMed citation" xref: KEGG GLYCAN:G00112 "KEGG GLYCAN" xref: KEGG COMPOUND:C06138 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:28058 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:5232 alt_id: CHEBI:21172 def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "Ganglioside GT1b" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "trisialoganglioside GT1b" RELATED [ChEBI:] synonym: "GT1b" RELATED [KEGG GLYCAN:] synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C78H130N5O47R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:7654064 "PubMed citation" xref: CiteXplore:20100930 "PubMed citation" xref: CiteXplore:21167756 "PubMed citation" xref: LIPID MAPS:LMSP0601AT00 "LIPID MAPS instance" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:7553668 "PubMed citation" xref: KEGG GLYCAN:G00116 "KEGG GLYCAN" xref: KEGG COMPOUND:C06140 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:60913 name: ganglioside GT1b def: "A sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues." [] synonym: "(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "GT1b ganglioside (C36)" RELATED [ChEBI:] synonym: "C95H165N5O47" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEZNRPFLOGYEIO-QSEDPUOVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8410057 "PubMed citation" xref: Reaxys:7158857 "Reaxys Registry Number" xref: CiteXplore:20100930 "PubMed citation" xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:28058 [Term] id: CHEBI:18163 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12472 alt_id: CHEBI:21624 alt_id: CHEBI:7217 def: "A sialotetraosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "ganglioside GD1a" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "alpha-NeupNAc-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-NeupNAc-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "GD1a" RELATED [KEGG COMPOUND:] synonym: "N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C67H113N4O39R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:7553668 "PubMed citation" xref: CiteXplore:19221437 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG GLYCAN:G00111 "KEGG GLYCAN" xref: KEGG COMPOUND:C04927 "KEGG COMPOUND" is_a: CHEBI:36543 relationship: is_conjugate_acid_of CHEBI:58397 [Term] id: CHEBI:27817 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21912 alt_id: CHEBI:7530 is_a: CHEBI:36543 [Term] id: CHEBI:28278 name: alpha-Neu5Ac-(2->6)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:7532 alt_id: CHEBI:21914 is_a: CHEBI:36543 [Term] id: CHEBI:28606 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:7533 alt_id: CHEBI:21915 is_a: CHEBI:36543 [Term] id: CHEBI:28338 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21916 alt_id: CHEBI:7534 is_a: CHEBI:36543 [Term] id: CHEBI:60323 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." [] synonym: "GM1-NeuGc" RELATED [KEGG GLYCAN:] synonym: "GM1(NeuGc)" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C56H96N3O32R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00376 "KEGG GLYCAN" xref: CiteXplore:1383424 "PubMed citation" is_a: CHEBI:36543 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60747 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." [] synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1-> 4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-beta-Galp-(1->4)-beta-Glcp-(1<->1')-N-stearoylsphingosine" RELATED [ChEBI:] synonym: "C73H131N3O31" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)58(91)64(50(39-80)101-69)104-70-61(94)59(92)63(51(40-81)102-70)103-68-54(75-43(4)83)65(56(89)48(37-78)99-68)105-71-62(95)67(57(90)49(38-79)100-71)107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70-,71-,73-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AICHOOINPKHZMM-VGONFTRFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20100930 "PubMed citation" xref: Reaxys:5327003 "Reaxys Registry Number" is_a: CHEBI:36543 [Term] id: CHEBI:61048 name: GM1 ganglioside def: "A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." [] synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "monosialoganglioside GM1" RELATED [ChEBI:] synonym: "Sialosylganglio-N-tetraosylceramide" RELATED [ChemIDplus:] synonym: "G(M1) Ganglioside" RELATED [ChemIDplus:] synonym: "Ganglioside M1" RELATED [ChemIDplus:] synonym: "Ganglioside G4" RELATED [ChemIDplus:] synonym: "Ganglioside GI" RELATED [ChemIDplus:] synonym: "Ganglioside GM1" RELATED [ChemIDplus:] synonym: "monosialoganglioside GM1" RELATED [ChEBI:] synonym: "Monosialosyl tetraglycosyl ceramide" RELATED [ChemIDplus:] synonym: "Ganglioside GGtet1" RELATED [ChemIDplus:] synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine" RELATED [JCBN:] synonym: "GM1" RELATED [ChEBI:] synonym: "ganglioside GM1" RELATED [ChEBI:] synonym: "Ganglioside A2" RELATED [ChemIDplus:] synonym: "Ganglioside GM1a" RELATED [ChemIDplus:] synonym: "C73H131N3O31" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPJBWNIQKHGLAU-IQZHVAEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37758-47-7 "CAS Registry Number" xref: CiteXplore:8410057 "PubMed citation" xref: CiteXplore:8120143 "PubMed citation" xref: Reaxys:7196494 "Reaxys Registry Number" xref: CiteXplore:19221437 "PubMed citation" is_a: CHEBI:36543 [Term] id: CHEBI:61577 name: beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." [] synonym: "ganglioside GM1alpha" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "III6NeuAc-Gg4Cer" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "GM1alpha" RELATED [ChEBI:] synonym: "GM1alpha" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:] synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00131 "KEGG GLYCAN" xref: CiteXplore:9119976 "PubMed citation" is_a: CHEBI:36543 [Term] id: CHEBI:61733 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "ganglioside LM1" RELATED [ChEBI:] synonym: "LM1" RELATED [ChEBI:] synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1384262 "PubMed citation" xref: CiteXplore:3133978 "PubMed citation" xref: CiteXplore:1856740 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:8120143 "PubMed citation" xref: CiteXplore:3989569 "PubMed citation" xref: CiteXplore:1371145 "PubMed citation" xref: CiteXplore:10526188 "PubMed citation" is_a: CHEBI:36543 [Term] id: CHEBI:62370 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialotetraosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." [] synonym: "GM1b" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00125 "KEGG GLYCAN" xref: CiteXplore:9119976 "PubMed citation" is_a: CHEBI:36543 [Term] id: CHEBI:62831 name: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one glycolylneuraminyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "3'-LM1-NeuGc" RELATED [KEGG GLYCAN:] synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Neu5Gc(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "sialosylneolactotetraosylceramide (NeuGc)" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H96N3O32R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00332 "KEGG GLYCAN" xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:3323577 "PubMed citation" is_a: CHEBI:36543 [Term] id: CHEBI:36544 name: sialodiosylceramide def: "A ganglioside in which the number of residues in the oligosaccharide chain is two." [] synonym: "sialodiosylceramides" RELATED [ChEBI:] is_a: CHEBI:28892 [Term] id: CHEBI:22435 name: alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide is_a: CHEBI:36544 [Term] id: CHEBI:15681 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12580 alt_id: CHEBI:12288 alt_id: CHEBI:21147 alt_id: CHEBI:10959 alt_id: CHEBI:21623 alt_id: CHEBI:5227 alt_id: CHEBI:15680 def: "A sialodiosylceramide consisting of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "Hematoside" RELATED [KEGG GLYCAN:] synonym: "monosialoganglioside GM3" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ganglioside GM3" RELATED [ChEBI:] synonym: "NeuGc-GM3" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "GM3" RELATED [KEGG COMPOUND:] synonym: "(N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C42H73N2O21R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:167132 "PubMed citation" xref: CiteXplore:16212238 "PubMed citation" xref: CiteXplore:11164910 "PubMed citation" xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:2775195 "PubMed citation" xref: CiteXplore:15102521 "PubMed citation" xref: LIPID MAPS:LMSP0601AJ00 "LIPID MAPS instance" xref: CiteXplore:16574813 "PubMed citation" xref: CiteXplore:11093705 "PubMed citation" xref: KEGG GLYCAN:G00108 "KEGG GLYCAN" xref: CiteXplore:19364317 "PubMed citation" xref: CiteXplore:2714813 "PubMed citation" xref: CiteXplore:15385432 "PubMed citation" xref: CiteXplore:12950986 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:15939439 "PubMed citation" xref: CiteXplore:8496625 "PubMed citation" xref: CiteXplore:11534772 "PubMed citation" xref: CiteXplore:21149694 "PubMed citation" xref: CiteXplore:3392043 "PubMed citation" xref: CiteXplore:9375803 "PubMed citation" xref: CiteXplore:3864442 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG COMPOUND:C04730 "KEGG COMPOUND" is_a: CHEBI:36544 relationship: is_conjugate_acid_of CHEBI:60065 [Term] id: CHEBI:28424 name: alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide alt_id: CHEBI:21918 alt_id: CHEBI:5211 alt_id: CHEBI:27558 alt_id: CHEBI:7536 alt_id: CHEBI:21151 def: "A sialodiosylceramide consisting of the tetrasaccharide alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "disialoganglioside GD3" RELATED [ChEBI:] synonym: "Ganglioside GD3" RELATED [ChEBI:] synonym: "NeuGc2-GD3" RELATED [ChEBI:] synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramides" RELATED [ChEBI:] synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "NeuAc(alpha2-8)NeuAc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "(Gal)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "CD60a" RELATED [KEGG GLYCAN:] synonym: "NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc2->3LacCer" RELATED [KEGG COMPOUND:] synonym: "GD3" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C53H90N3O29R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:6362854 "PubMed citation" xref: CiteXplore:12019315 "PubMed citation" xref: CiteXplore:16434401 "PubMed citation" xref: CiteXplore:15207324 "PubMed citation" xref: CiteXplore:3742610 "PubMed citation" xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:28424 "PubMed citation" xref: CiteXplore:2604027 "PubMed citation" xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:21376640 "PubMed citation" xref: CiteXplore:16081368 "PubMed citation" xref: CiteXplore:6206564 "PubMed citation" xref: CiteXplore:12058281 "PubMed citation" xref: KEGG GLYCAN:G00113 "KEGG GLYCAN" xref: CiteXplore:17043769 "PubMed citation" xref: CiteXplore:12950986 "PubMed citation" xref: CiteXplore:19726417 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:12770783 "PubMed citation" xref: CiteXplore:15896784 "PubMed citation" xref: CiteXplore:12032669 "PubMed citation" xref: CiteXplore:21149694 "PubMed citation" xref: CiteXplore:3292056 "PubMed citation" xref: KEGG COMPOUND:C06133 "KEGG COMPOUND" is_a: CHEBI:36544 [Term] id: CHEBI:28541 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5233 alt_id: CHEBI:7535 alt_id: CHEBI:21917 def: "A sialodiosylceramide consisting of the pentasaccharide alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "GT3" RELATED [KEGG GLYCAN:] synonym: "ganglioside GT3" RELATED [ChEBI:] synonym: "N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C64H107N4O37R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00118 "KEGG GLYCAN" xref: CiteXplore:1371229 "PubMed citation" xref: KEGG COMPOUND:C06299 "KEGG COMPOUND" is_a: CHEBI:36544 [Term] id: CHEBI:28154 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:7537 alt_id: CHEBI:21919 is_a: CHEBI:36544 [Term] id: CHEBI:27829 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21920 alt_id: CHEBI:7538 is_a: CHEBI:36544 [Term] id: CHEBI:61730 name: 9-O-acetyl-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide def: "A sialodiosylceramide consisting of the tetrasaccharide 9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "9-O-Acetyl-GD3" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "9-O-Acetylated GD3" RELATED [KEGG GLYCAN:] synonym: "9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "CD60b" RELATED [KEGG GLYCAN:] synonym: "(Gal)1 (Glc)1 (Neu5Ac)1 (Neu5Ac9Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "9-O-Ac-GD3" RELATED [KEGG GLYCAN:] synonym: "9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C55H92N3O30R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1371229 "PubMed citation" xref: CiteXplore:12374193 "PubMed citation" xref: CiteXplore:8530426 "PubMed citation" xref: KEGG GLYCAN:G00169 "KEGG GLYCAN" is_a: CHEBI:36544 [Term] id: CHEBI:62267 name: alpha-Neu5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A sialodiosylceramide in which the sialic acid residue is linked to the ceramide moiety by a beta-galactosyl-(1->4)-beta-glucosyl chain." [] synonym: "GM3(Gc)" RELATED [ChEBI:] synonym: "Neu5Gcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)1 (Glc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-Neu5Gc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "GM3-NeuGc" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Neu5Gc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "C42H73N2O22R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1379980 "PubMed citation" xref: CiteXplore:18669916 "PubMed citation" xref: KEGG GLYCAN:G00258 "KEGG GLYCAN" is_a: CHEBI:36544 [Term] id: CHEBI:36545 name: sialohexaosylceramide is_a: CHEBI:28892 [Term] id: CHEBI:27646 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:7531 alt_id: CHEBI:21913 is_a: CHEBI:36545 [Term] id: CHEBI:61850 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialohexaosylceramide consisting of a linear heptasaccharide made up from one sialyl residue, three galactose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sialosylneolactohexaosylceramide" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "VI3NeuAc-nLc6Cer" RELATED [KEGG GLYCAN:] synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C70H119N4O41R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:3133978 "PubMed citation" xref: CiteXplore:2960671 "PubMed citation" xref: KEGG GLYCAN:G00088 "KEGG GLYCAN" is_a: CHEBI:36545 [Term] id: CHEBI:62296 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, three N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C72H122N5O41R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:7691804 "PubMed citation" is_a: CHEBI:36545 [Term] id: CHEBI:62832 name: alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialohexaosylceramide consisting of a linear heptasaccharide made up from one glycolylneuraminyl residue, three galactose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "sialosylneolactohexaosylceramide (NeuGc)" RELATED [ChEBI:] synonym: "i-active ganglioside-Gc" RELATED [KEGG GLYCAN:] synonym: "alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuGc-nLc6-Cer" RELATED [KEGG GLYCAN:] synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNGc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:] synonym: "C70H119N4O42R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:6204642 "PubMed citation" xref: CiteXplore:3323577 "PubMed citation" xref: KEGG GLYCAN:G00494 "KEGG GLYCAN" is_a: CHEBI:36545 [Term] id: CHEBI:36546 name: sialomonoglycosylceramide is_a: CHEBI:28892 [Term] id: CHEBI:27499 name: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide alt_id: CHEBI:7218 alt_id: CHEBI:21625 def: "A sialomonoglycosylceramide having N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl as the sialomonoglycosyl component." [] synonym: "(Gal)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-Cer" RELATED [ChEBI:] synonym: "ganglioside GM4" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2-3Galbeta-Cer" RELATED [LIPID MAPS:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C36H63N2O16R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0601AA00 "LIPID MAPS instance" xref: KEGG GLYCAN:G00317 "KEGG GLYCAN" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG COMPOUND:C06128 "KEGG COMPOUND" is_a: CHEBI:36546 [Term] id: CHEBI:60914 name: sialoheptaosylceramide def: "A ganglioside in which the oligosaccharide portion is composed of a heptasaccharide, to which one or more sialic acid residues are attached." [] synonym: "sialoheptaosylceramides" RELATED [ChEBI:] is_a: CHEBI:28892 [Term] id: CHEBI:62298 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, three N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "-beta-DGalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C78H132N5O46R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:60914 [Term] id: CHEBI:61096 name: sialooctaosylceramide def: "A ganglioside in which the oligosaccharide portion is composed of an octasaccharide, to which one or more sialic acid residues are attached." [] synonym: "sialooctosylceramides" RELATED [ChEBI:] is_a: CHEBI:28892 [Term] id: CHEBI:61093 name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialooctaosylceramide consisting of a branched nonasaccharide made up from one sialyl residue, three galactose residues, two L-fucose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ganglioside B6" RELATED [ChEBI:] synonym: "B6 ganglioside" RELATED [ChEBI:] synonym: "SOLe(x)" RELATED [ChEBI:] synonym: "fucoganglioside 6B" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "sialyl oligomeric Lewis X" RELATED [ChEBI:] synonym: "C82H139N4O49R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1971377 "PubMed citation" xref: CiteXplore:6469974 "PubMed citation" xref: KEGG GLYCAN:G00195 "KEGG GLYCAN" is_a: CHEBI:61096 [Term] id: CHEBI:62668 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialooctaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialooctaosyl component." [] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alphaNeu5Ac2->3beta-Gal1->4betaGlcNAc1->3(beta-Gal1->4betaGlcNAc1->6)betaGal1->4betaGlcNAc1->3beta-Gal1->4betaGlc<->Cer" RELATED [ChEBI:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Human glycolipid G8" RELATED [ChEBI:] synonym: "C84H142N5O51R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00879 "KEGG GLYCAN" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:61096 [Term] id: CHEBI:62669 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialooctaosylceramide consisting of a branched nonasaccharide made up from two sialyl residues, four galactose residues, three N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "VI3VI'3(NeuAc)2-iso-nLc8-Cer" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alphaNeu5Ac2->3betaGal->4betaGlcNAc1->3(alphaNeu5Ac2->3beta-Gal1->betaGlcNAc1->6)beta-Gal1->4betaGlcNAc1->3betaGal1->4betaGlc->Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "C95H159N6O59R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G10388 "KEGG GLYCAN" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:61096 [Term] id: CHEBI:62492 name: sialononaosylceramide def: "A ganglioside in which the oligosaccharide portion is composed of a nonasaccharide, to which one or more sialic acid residues are attached." [] synonym: "sialononaosylceramides" RELATED [ChEBI:] is_a: CHEBI:28892 [Term] id: CHEBI:62491 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialononaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialononaosyl component." [] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "glycolipid SM2" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "I-active ganglioside" RELATED [KEGG GLYCAN:] synonym: "VI(3)NeuAcVI('3)alphaGal-iso-nLc8Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "C90H152N5O56R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00877 "KEGG GLYCAN" xref: CiteXplore:7865582 "PubMed citation" xref: CiteXplore:8959658 "PubMed citation" xref: CiteXplore:429966 "PubMed citation" xref: CiteXplore:10211706 "PubMed citation" xref: CiteXplore:2993261 "PubMed citation" xref: CiteXplore:1864848 "PubMed citation" xref: CiteXplore:107170 "PubMed citation" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:62492 [Term] id: CHEBI:62666 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialononaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialononaosyl component." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "Human glycolipid G9-0" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "C90H152N5O55R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G12019 "KEGG GLYCAN" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:62492 [Term] id: CHEBI:62565 name: sialodecaosylceramide def: "A ganglioside in which the oligosaccharide portion is composed of a decasaccharide, to which one or more sialic acid residues are attached." [] synonym: "sialodecaosylceramides" RELATED [ChEBI:] is_a: CHEBI:28892 [Term] id: CHEBI:62564 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialodecaosylceramide where the oligosaccharide component is made up from four galactose, one galactosamine, three glucosamine, one glucose, one fucose and one sialose residue." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)4 (GalNAc)1 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "Human glycolipid G9-A" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "C98H165N6O60R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G03872 "KEGG GLYCAN" xref: CiteXplore:11342254 "PubMed citation" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:62565 [Term] id: CHEBI:62667 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialodecaosylceramide where the oligosaccharide component is made up from five galactose, three glucosamine, one glucose, one fucose and one sialose residue." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Human glycolipid G9-B" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C96H162N5O60R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G02670 "KEGG GLYCAN" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:62565 [Term] id: CHEBI:63219 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialodecaosylceramide where the oligosaccharide component is made up from five galactose, three glucosamine, one glucose, one fucose and one sialose residue." [] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4(Fucalpha3)GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "glycolipid SM1" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "VI(3)NeuAcVI('3)alphaGalV('3)alphaFuc-iso-nLc8Cer" RELATED [ChEBI:] synonym: "C96H162N5O60R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G10371 "KEGG GLYCAN" xref: CiteXplore:10211706 "PubMed citation" is_a: CHEBI:62565 [Term] id: CHEBI:62567 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A ganglioside where the oligosaccharide component is made up from five galactose, one galactosamine, four glucosamine, one glucose, two fucose and one sialose residue." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C118H198N7O74R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:11342254 "PubMed citation" is_a: CHEBI:28892 [Term] id: CHEBI:25513 name: neutral glycosphingolipid alt_id: CHEBI:7543 is_a: CHEBI:24402 [Term] id: CHEBI:36520 name: oligoglycosylceramide alt_id: CHEBI:24253 alt_id: CHEBI:25672 is_a: CHEBI:25513 is_a: CHEBI:17761 [Term] id: CHEBI:24121 name: fucosyl oligoglycosylceramide is_a: CHEBI:36520 is_a: CHEBI:36638 [Term] id: CHEBI:27925 name: alpha-Fuc-(1->4)-\{alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)\}-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:20852 alt_id: CHEBI:2354 is_a: CHEBI:36640 is_a: CHEBI:24121 [Term] id: CHEBI:28221 name: beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5243 alt_id: CHEBI:21174 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:27383 name: beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5244 alt_id: CHEBI:21175 is_a: CHEBI:36640 is_a: CHEBI:24121 [Term] id: CHEBI:28246 name: alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21431 alt_id: CHEBI:6396 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28441 name: alpha-Fuc-(1->4)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:6400 alt_id: CHEBI:21432 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:36634 name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9789 alt_id: CHEBI:22083 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:27805 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22084 alt_id: CHEBI:9791 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:28743 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer alt_id: CHEBI:22086 alt_id: CHEBI:9793 def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." [] synonym: "Type IH glycolipid" RELATED [KEGG GLYCAN:] synonym: "IV2-a-Fuc-Lc4Cer" RELATED [KEGG GLYCAN:] synonym: "Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "Fucalpha1-2Galbeta3GlcNAcbeta3Galbeta4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "H type 1 glycolipid" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "IV2Fuc-Lc4Cer" RELATED [KEGG GLYCAN:] synonym: "C51H89N2O27R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373469 "PubMed citation" xref: KEGG COMPOUND:C06131 "KEGG COMPOUND" xref: CiteXplore:1528196 "PubMed citation" xref: KEGG GLYCAN:G00044 "KEGG GLYCAN" xref: CiteXplore:3392043 "PubMed citation" xref: CiteXplore:21149694 "PubMed citation" xref: CiteXplore:9111138 "PubMed citation" is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28471 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer alt_id: CHEBI:22087 alt_id: CHEBI:9794 def: "A glycohexaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "Type II A antigen" RELATED [KEGG GLYCAN:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "GalNAcalpha1->3(Fucalpha1->2)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" EXACT [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "blood group antigen A(a)" RELATED [ChEBI:] synonym: "Type IIA glycolipid" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C59H102N3O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: CiteXplore:7649187 "PubMed citation" xref: CiteXplore:1373469 "PubMed citation" xref: KEGG GLYCAN:G00054 "KEGG GLYCAN" xref: CiteXplore:11342254 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:28691 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer alt_id: CHEBI:9795 alt_id: CHEBI:22088 def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." [] synonym: "Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbetal-1Cer" RELATED [ChEBI:] synonym: "IV2Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Type IIH glycolipid" RELATED [KEGG GLYCAN:] synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:] synonym: "IV2-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "C51H89N2O27R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: KEGG GLYCAN:G00055 "KEGG GLYCAN" xref: CiteXplore:60462 "PubMed citation" xref: CiteXplore:2960671 "PubMed citation" xref: CiteXplore:1698257 "PubMed citation" is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28574 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22089 alt_id: CHEBI:9796 def: "A glycononaosylceramide in which the sugar component is a linear heptasaccharide made up from galactose, N-acetylgalactosamine, glucose and N-acetylglucosamine residues, branched with L-fucosyl residues at two of the galactose residues in the chain." [] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "Blood group type 3 chain A" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalphal-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbetal-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "Type IIIA glycolipid" RELATED [KEGG GLYCAN:] synonym: "C79H135N4O46R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00059 "KEGG GLYCAN" xref: CiteXplore:3944091 "PubMed citation" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:2579390 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:3944092 "PubMed citation" is_a: CHEBI:36643 is_a: CHEBI:24121 [Term] id: CHEBI:27718 name: alpha-Fuc-(1->2)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)-alpha-GalNAc-(1->3)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:9797 alt_id: CHEBI:22090 def: "A glycooctaosylceramide in which the sugar component is a linear heptasaccharide comprised of fucose, galactose, N-acetylgalactosamine, glucose and N-acetylglucosamine residues, branched with an extra L-fucosyl residue at one of the central galactose residues within the chain." [] synonym: "Type IIIH glycolipid" RELATED [KEGG GLYCAN:] synonym: "C71H122N3O41R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G00058 "KEGG GLYCAN" xref: CiteXplore:3944092 "PubMed citation" is_a: CHEBI:36644 is_a: CHEBI:24121 [Term] id: CHEBI:28287 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer alt_id: CHEBI:22085 alt_id: CHEBI:9792 def: "A glycohexaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "Type IB glycolipid" RELATED [KEGG GLYCAN:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00039 "KEGG GLYCAN" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:3392043 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:61576 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." [] synonym: "IV2Fuc-Gg4-Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "asialo FucGM1" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C51H89N2O27R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8905401 "PubMed citation" xref: KEGG GLYCAN:G00476 "KEGG GLYCAN" is_a: CHEBI:24121 is_a: CHEBI:23073 [Term] id: CHEBI:61644 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A ten-membered fucosyl oligoglycosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." [] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3(Fucalpha1->2Galbeta1->4GlcNAcbeta1->6)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:] synonym: "alphaFuc->2betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "C85H145N4O51R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: CiteXplore:60462 "PubMed citation" xref: KEGG GLYCAN:G00079 "KEGG GLYCAN" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:62271 [Term] id: CHEBI:61648 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "VI2Fuc-nLc6" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H112N3O37R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G00071 "KEGG GLYCAN" xref: CiteXplore:60462 "PubMed citation" xref: CiteXplore:1698257 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36640 [Term] id: CHEBI:62299 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A branched glycohexaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl portion." [] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G10357 "KEGG GLYCAN" xref: CiteXplore:9076511 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62300 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A branched glycooctaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the octaosyl portion." [] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C71H122N3O42R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9076511 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36644 [Term] id: CHEBI:62306 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycododecaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the dodecasaccharide component." [] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)6 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C97H165N4O61R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G10387 "KEGG GLYCAN" xref: CiteXplore:9076511 "PubMed citation" is_a: CHEBI:62308 is_a: CHEBI:24121 [Term] id: CHEBI:62361 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "Globo H" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:21149694 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62540 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycooctaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycooctaosyl component" [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "blood group antigen A(b)" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "GalNAcalpha1->3(Fucalpha1->2)Gal1->4betaGlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "C73H125N4O42R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G00072 "KEGG GLYCAN" xref: CiteXplore:7649187 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36644 [Term] id: CHEBI:62544 name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "blood group antigen B-I" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7649187 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62551 name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycooctaosylceramide having beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycooctaosyl component" [] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "blood group antigen B-II" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "C71H122N3O42R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7649187 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36644 [Term] id: CHEBI:62562 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "IV2-a-Fuc,III3-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "Ley glycolipid" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "III3,IV2Fuc-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "C57H99N2O31R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7274458 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:2432062 "PubMed citation" xref: KEGG GLYCAN:G00056 "KEGG GLYCAN" xref: CiteXplore:2960671 "PubMed citation" xref: CiteXplore:1698257 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62568 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A fucosyl oligoglycosylceramide where the oligosaccharide component is made up from four galactose, one galactosamine, three glucosamine, one glucose and one fucose residue." [] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "C87H148N5O52R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:11342254 "PubMed citation" is_a: CHEBI:24121 [Term] id: CHEBI:62575 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycoheptaosyl component." [] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "C65H112N3O37R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G05174 "KEGG GLYCAN" xref: CiteXplore:1528196 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36640 [Term] id: CHEBI:62578 name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H109N2O36R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G01439 "KEGG GLYCAN" xref: CiteXplore:2432062 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36640 [Term] id: CHEBI:62580 name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H109N2O36R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2432062 "PubMed citation" xref: KEGG GLYCAN:G00040 "KEGG GLYCAN" is_a: CHEBI:24121 is_a: CHEBI:36640 [Term] id: CHEBI:62649 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "Fucalpha1->2Galbeta1->3GalNAcbeta1->3Galalpha1->4Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Globo-H" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:] synonym: "(Gal)3 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:21622287 "PubMed citation" xref: KEGG GLYCAN:G00099 "KEGG GLYCAN" xref: CiteXplore:19874068 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62650 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "Type IA glycolipid" RELATED [KEGG GLYCAN:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C59H102N3O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00042 "KEGG GLYCAN" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:3392043 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62653 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycoheptaosyl component." [] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (GalNAc)2 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "Globo-A" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H112N3O37R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00474 "KEGG GLYCAN" xref: CiteXplore:1373469 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36640 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62654 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer def: "A glycotetraosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotetraosyl component." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glcbetal-1Cer" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "C45H79N2O22R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373469 "PubMed citation" xref: KEGG GLYCAN:G00805 "KEGG GLYCAN" is_a: CHEBI:24121 is_a: CHEBI:23075 [Term] id: CHEBI:62655 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer def: "A glycohexaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Type II B antigen" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00052 "KEGG GLYCAN" xref: CiteXplore:1373469 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:62656 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycoheptaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C65H112N3O36R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:3392043 "PubMed citation" xref: KEGG GLYCAN:G00043 "KEGG GLYCAN" is_a: CHEBI:24121 is_a: CHEBI:36640 [Term] id: CHEBI:62671 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycononaosylceramide consisting of a branched nonasaccharide made up from four galactose residues, three N-acetylglucosamine residues, one fucosyl residue and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." [] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)beta-Gal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Monofucosyllactoisooctaosylceramide" RELATED [KEGG GLYCAN:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C79H135N4O47R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G10511 "KEGG GLYCAN" xref: CiteXplore:6203982 "PubMed citation" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:36643 is_a: CHEBI:24121 [Term] id: CHEBI:63231 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Le(b) glycolipid" RELATED [KEGG GLYCAN:] synonym: "IV2-a-Fuc,III4-a-Fuc-Lc4Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "IV2Fuc,III4Fuc-Lc4Cer" RELATED [KEGG GLYCAN:] synonym: "Le(b)-6" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "C57H99N2O31R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6198960 "PubMed citation" xref: KEGG GLYCAN:G00045 "KEGG GLYCAN" xref: CiteXplore:3392043 "PubMed citation" xref: CiteXplore:9111138 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:64601 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A glycohexaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-Glc-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "Type III B antigen" RELATED [ChEBI:] synonym: "C58H102N2O32R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:21981750 "PubMed citation" is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:36640 name: glycoheptaosylceramide is_a: CHEBI:36520 [Term] id: CHEBI:53170 name: HNK-1 carbohydrate def: "HNK-1 (human natural killer-1) carbohydrate (a glycoheptaosylceramide), is characteristically expressed on a series of cell adhesion molecules in the nervous system. The HNK-1 carbohydrate has a unique structural feature, i.e. a sulfated glucuronic acid is attached to the non-reducing terminal of an N-acetyllactosamine residue (HSO3-3GlcNAc-beta-(1->3)-Gal-beta-(1->4)-GlcNAc-)." [] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H115N4O41SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:G00390 "KEGG GLYCAN" is_a: CHEBI:36640 [Term] id: CHEBI:60745 name: 3-O-SO3-beta-D-GlcA-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]2-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycoheptaosylceramide having 3-O-SO3-beta-D-GlcA-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]2-beta-D-Gal-(1->4)-beta-D-Glc as the heptasaccharide component." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "IV3SO4GlcA-nLc6-Cer" RELATED [KEGG GLYCAN:] synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]2-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "SGGL-2" RELATED [KEGG GLYCAN:] synonym: "HNK-1 glycolipid" RELATED [KEGG GLYCAN:] synonym: "HexLK1" RELATED [KEGG GLYCAN:] synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C65H110N3O42SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7O)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00390 "KEGG GLYCAN" xref: CiteXplore:1868905 "PubMed citation" is_a: CHEBI:36640 [Term] id: CHEBI:62302 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the heptasaccharide component." [] synonym: "VI3Gala-nLc6-Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)4 (Glc)1 (GlcNAc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C65H112N3O38R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00678 "KEGG GLYCAN" xref: CiteXplore:9076511 "PubMed citation" xref: CiteXplore:3164721 "PubMed citation" is_a: CHEBI:36640 [Term] id: CHEBI:62494 name: beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycoheptaosylceramide having beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [ChEBI:] synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C67H115N4O38R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G05179 "KEGG GLYCAN" xref: CiteXplore:429966 "PubMed citation" is_a: CHEBI:36640 [Term] id: CHEBI:62496 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycoheptaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." [] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "C67H115N4O38R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00077 "KEGG GLYCAN" xref: CiteXplore:429966 "PubMed citation" is_a: CHEBI:36640 [Term] id: CHEBI:36642 name: glycohexaosylceramide is_a: CHEBI:36520 [Term] id: CHEBI:61643 name: beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycohexaosylceramide having beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "nLc6-Cer" RELATED [KEGG GLYCAN:] synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H105N4O33R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:429966 "PubMed citation" xref: KEGG GLYCAN:G01903 "KEGG GLYCAN" xref: CiteXplore:60462 "PubMed citation" is_a: CHEBI:36642 [Term] id: CHEBI:61610 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:62272 def: "A glycohexaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "lacto-N-norhexaosylceramide" RELATED [ChEBI:] synonym: "nLc6Cer" RELATED [KEGG GLYCAN:] synonym: "i-antigen" RELATED [KEGG GLYCAN:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C59H102N3O33R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3084477 "PubMed citation" xref: CiteXplore:429966 "PubMed citation" xref: CiteXplore:7287743 "PubMed citation" xref: CiteXplore:3323577 "PubMed citation" xref: KEGG GLYCAN:G00067 "KEGG GLYCAN" xref: CiteXplore:6194884 "PubMed citation" is_a: CHEBI:36642 [Term] id: CHEBI:62498 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycohexaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C59H102N3O33R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:429966 "PubMed citation" is_a: CHEBI:36642 [Term] id: CHEBI:36643 name: glycononaosylceramide def: "Any oligoglycosylceramide where the oligoglycoside component is a nonasaccharide." [] is_a: CHEBI:36520 [Term] id: CHEBI:62493 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycononaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycononaosyl component." [] synonym: "N-[((2S,3R,4E))-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C79H135N4O48R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G02772 "KEGG GLYCAN" xref: CiteXplore:429966 "PubMed citation" is_a: CHEBI:36643 [Term] id: CHEBI:36644 name: glycooctaosylceramide is_a: CHEBI:36520 [Term] id: CHEBI:62266 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycooctaosylceramide having beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." [] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Ceramide" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Ceramide" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Lactoisooctaosylceramide" RELATED [KEGG GLYCAN:] synonym: "iso-nLc8Cer" RELATED [KEGG GLYCAN:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "I-antigen" RELATED [KEGG GLYCAN:] synonym: "betaGal->4betaGlcNAc->3(betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "LacNAc-Lc6Cer" RELATED [KEGG GLYCAN:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "C73H125N4O43R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00078 "KEGG GLYCAN" xref: CiteXplore:429966 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: CiteXplore:3323577 "PubMed citation" xref: CiteXplore:6194883 "PubMed citation" is_a: CHEBI:36644 [Term] id: CHEBI:63085 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycooctaosylceramide having beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." [] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcCer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "nLc8Cer" RELATED [KEGG GLYCAN:] synonym: "C73H125N4O43R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2456365 "PubMed citation" xref: KEGG GLYCAN:G00069 "KEGG GLYCAN" is_a: CHEBI:36644 [Term] id: CHEBI:52601 name: ganglioside GP1calpha synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C89H147N6O55R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3C[C@@](O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]5O)[C@@H]4O)C(O)=O)C(O)=O)(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:52602 name: ganglioside GQ1c def: "An oligoglycosylceramide consisting of a branched nonasaccharide made up from five sialyl residues, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-acylsphingosine via a beta-linkage." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C100H164N7O63R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1384262 "PubMed citation" is_a: CHEBI:36520 [Term] id: CHEBI:62271 name: glycodecaosylceramide def: "Any oligoglycosylceramide where the oligoglycoside component is a decasaccharide." [] synonym: "glycodecaosylceramides" RELATED [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:62270 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycodecaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycodecaosyl component." [] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(Gal)6 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C85H145N4O53R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6194884 "PubMed citation" xref: KEGG GLYCAN:G10428 "KEGG GLYCAN" xref: CiteXplore:9076511 "PubMed citation" xref: CiteXplore:3164721 "PubMed citation" is_a: CHEBI:62271 [Term] id: CHEBI:62308 name: glycododecaosylceramide def: "Any oligoglycosylceramide where the oligoglycoside component is a dodecasaccharide." [] synonym: "glycododecaosylceramides" RELATED [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:62541 name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A oligoglycosylceramide in which the oligoglycosyl component is a linear dodecasaccharide comprised of four galactose, two N-acetylgalactosamine, one glucose, three N-acetylglucosamine, and three fucose units." [] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:] synonym: "blood group antigen A(c)" RELATED [ChEBI:] synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)4 (GalNAc)2 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C101H171N6O61R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7649187 "PubMed citation" xref: KEGG GLYCAN:G11934 "KEGG GLYCAN" is_a: CHEBI:36638 is_a: CHEBI:36520 [Term] id: CHEBI:62553 name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer def: "A oligoglycosylceramide in which the oligoglycosyl component is a linear dodecasaccharide comprised of six galactose, one glucose, three N-acetylglucosamine, and three fucose units." [] synonym: "beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:] synonym: "beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "blood group antigen B-III" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "C97H165N4O61R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7649187 "PubMed citation" is_a: CHEBI:36638 is_a: CHEBI:36520 [Term] id: CHEBI:63415 name: glycodiaosylceramide def: "An oligoglycosylceramide in which the oligoglycosyl component is derived from the cyclic form of a disaccharide (or derivative)." [] synonym: "ceramide dihexoside" RELATED [ChEBI:] synonym: "ceramide dihexosides" RELATED [ChEBI:] synonym: "glycodiaosylceramides" RELATED [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:14498 name: lactosyl-N-acylsphingosine def: "An glycodiaosylceramide in which the disaccharide component is derived from beta-D-galactosyl-(1->4)-beta-D-glucose." [] synonym: "beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [IUBMB:] synonym: "beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [MetaCyc:] synonym: "LacCer" RELATED [MetaCyc:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N-lignoceroyl-1-sphingosyl lactoside" RELATED [MetaCyc:] synonym: "beta-D-Galp-(1->4)-beta-D-Glc-(1<->)-Cer" RELATED [ChEBI:] synonym: "C31H56NO13R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:11946769 "PubMed citation" xref: CiteXplore:21687659 "PubMed citation" xref: CiteXplore:20574042 "PubMed citation" xref: MetaCyc:Lactosyl-Ceramides "MetaCyc" is_a: CHEBI:63415 [Term] id: CHEBI:63535 name: ganglioside derivative def: "An oligoglycosylceramide that is derived from a ganglioside." [] synonym: "ganglioside derivatives" RELATED [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:63532 name: GM3 lactam def: "A lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside." [] synonym: "GM3-lactam ceramide" RELATED [ChEBI:] synonym: "N-{(2S,3R,4E)-1-[(4-O-{(2S,4S,4a'R,5R,5'S,6R,7'R,8'R,8a'R)-5-acetamido-4,8'-dihydroxy-7'-(hydroxymethyl)-3'-oxo-6-[(1R,2R)-1,2,3-trihydroxypropyl]decahydro-5'H-spiro[pyran-2,2'-pyrano[4,3-b][1,4]oxazin]-5'-yl}-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanamide)octadec-4-enyl 4-O-[2-amino-2-deoxy-3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranosyloyl-1''[*]2'-lactam)-beta-D-galactopyranosyl]-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C59H107N3O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H107N3O19/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(70)61-40(41(67)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-76-57-52(74)51(73)53(45(37-65)78-57)79-56-48-55(50(72)44(36-64)77-56)81-59(58(75)62-48)34-42(68)47(60-39(3)66)54(80-59)49(71)43(69)35-63/h30,32,40-45,47-57,63-65,67-69,71-74H,4-29,31,33-38H2,1-3H3,(H,60,66)(H,61,70)(H,62,75)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RETZCXQFOHADIK-ISAHSDPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10023770 "PubMed citation" xref: Reaxys:7245914 "Reaxys Registry Number" is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:24995 is_a: CHEBI:63535 [Term] id: CHEBI:23075 name: glycotetraosylceramide def: "An oligoglycosylceramide consisting of a glycotetraosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen." [] synonym: "glycotetraosylceramides" RELATED [ChEBI:] is_a: CHEBI:36520 [Term] id: CHEBI:36507 name: D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide is_a: CHEBI:23075 [Term] id: CHEBI:20971 name: D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide is_a: CHEBI:36507 [Term] id: CHEBI:17292 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:11165 alt_id: CHEBI:21173 alt_id: CHEBI:5242 alt_id: CHEBI:528 def: "A glycotetraosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." [] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "paragloboside (beta 1->3)" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "lactotetraosylceramide" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "lactotetraosyl ceramide" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "Paragloboside" RELATED [KEGG COMPOUND:] synonym: "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Ceramidetetrasaccharide" RELATED [KEGG COMPOUND:] synonym: "Lc4Cer" RELATED [KEGG COMPOUND:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373469 "PubMed citation" xref: KEGG GLYCAN:G00037 "KEGG GLYCAN" xref: CiteXplore:7574700 "PubMed citation" xref: CiteXplore:2960671 "PubMed citation" xref: CiteXplore:9111138 "PubMed citation" xref: KEGG COMPOUND:C04910 "KEGG COMPOUND" is_a: CHEBI:20971 [Term] id: CHEBI:20964 name: D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide is_a: CHEBI:20971 [Term] id: CHEBI:27938 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:21148 alt_id: CHEBI:5207 def: "A D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide containing beta-linkages exclusively." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "asialo GM1 glycolipid" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Ganglioside GA1" RELATED [ChEBI:] synonym: "asialo-GM1 ganglioside" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ganglio-N-tetraosylceramide" RELATED [ChEBI:] synonym: "asialo GM1" RELATED [ChEBI:] synonym: "Gal-beta1->3GalNAc-beta1->4LacCer" RELATED [KEGG COMPOUND:] synonym: "GA1" RELATED [KEGG COMPOUND:] synonym: "Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0503AB00 "LIPID MAPS instance" xref: CiteXplore:8410057 "PubMed citation" xref: CiteXplore:11854201 "PubMed citation" xref: CiteXplore:7927723 "PubMed citation" xref: CiteXplore:2917140 "PubMed citation" xref: CiteXplore:10695716 "PubMed citation" xref: CiteXplore:6171919 "PubMed citation" xref: CiteXplore:2457654 "PubMed citation" xref: CiteXplore:7186222 "PubMed citation" xref: CiteXplore:9209156 "PubMed citation" xref: CiteXplore:7693874 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG GLYCAN:G00124 "KEGG GLYCAN" xref: CiteXplore:7494493 "PubMed citation" xref: CiteXplore:8799726 "PubMed citation" xref: CiteXplore:19221437 "PubMed citation" xref: CiteXplore:7806377 "PubMed citation" xref: CiteXplore:21174147 "PubMed citation" xref: CiteXplore:7334007 "PubMed citation" xref: CiteXplore:2430018 "PubMed citation" xref: KEGG COMPOUND:C06136 "KEGG COMPOUND" is_a: CHEBI:36507 [Term] id: CHEBI:18259 name: N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21508 alt_id: CHEBI:5388 alt_id: CHEBI:21513 alt_id: CHEBI:24252 alt_id: CHEBI:12452 alt_id: CHEBI:12557 def: "A glycotetraosylceramide having N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." [] synonym: "Gb4 Globotetraosyl ceramide" RELATED [ChemIDplus:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides" RELATED [ChEBI:] synonym: "Gb4Cer" RELATED [ChemIDplus:] synonym: "VT2vp1 Receptor" RELATED [ChemIDplus:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "GalNAcbeta1-3-Galalpha1-4Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "Slt-iiv receptor" RELATED [ChemIDplus:] synonym: "GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer" RELATED [ChemIDplus:] synonym: "Gbose4Cer" RELATED [ChemIDplus:] synonym: "Globoside GL-4" RELATED [ChemIDplus:] synonym: "Globotetraosyl ceramide" RELATED [ChemIDplus:] synonym: "beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [JCBN:] synonym: "Gb4Cer" RELATED [KEGG GLYCAN:] synonym: "Gb4 Globoside" RELATED [ChemIDplus:] synonym: "beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Globoside I" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:4026313 "PubMed citation" xref: CiteXplore:8161226 "PubMed citation" xref: ChemIDplus:11034-93-8 "CAS Registry Number" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:1601891 "PubMed citation" xref: CiteXplore:2456994 "PubMed citation" xref: CiteXplore:21376640 "PubMed citation" xref: CiteXplore:7287743 "PubMed citation" xref: KEGG GLYCAN:G00094 "KEGG GLYCAN" xref: CiteXplore:15661151 "PubMed citation" xref: CiteXplore:7690848 "PubMed citation" xref: CiteXplore:15495792 "PubMed citation" xref: CiteXplore:21252262 "PubMed citation" xref: CiteXplore:3220436 "PubMed citation" xref: KEGG COMPOUND:C03272 "KEGG COMPOUND" xref: KEGG COMPOUND:11034-93-8 "CAS Registry Number" is_a: CHEBI:61360 relationship: has_role CHEBI:59132 is_a: CHEBI:23075 [Term] id: CHEBI:52988 name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosyl-N-stearoylceramide def: "A glycotetraosylceramide with an N-octadecanoyl substituent attached to the ceramide nitrogen." [] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H114N2O23" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQRPYKCGVLWFGH-FVJVODJNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6265767 "Beilstein Registry Number" is_a: CHEBI:18259 [Term] id: CHEBI:52596 name: isoglobotetraosyl ceramide def: "A glycotetraosylceramide compound having an isoglobotetraosyl moiety attached to the primary hydroxy group of the ceramide." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "Cytolipin R" RELATED [ChemIDplus:] synonym: "isoglobotetraosyl ceramides" RELATED [ChEBI:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:12244-28-9 "CAS Registry Number" is_a: CHEBI:23075 [Term] id: CHEBI:22788 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide alt_id: CHEBI:12364 alt_id: CHEBI:21176 alt_id: CHEBI:22789 alt_id: CHEBI:5245 def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose as the tetrasaccharide component." [] synonym: "Ceramidetetrahexoside (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "Paragloboside (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1<->1')-ceramide" EXACT IUPAC_NAME [IUPAC:] synonym: "paragloboside" RELATED [LIPID MAPS:] synonym: "Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramides" RELATED [ChEBI:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Ceramidetetrasaccharide (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "Galbeta1-4GalNAcbeta1-3Galbeta1-4Glcbeta-Cer" RELATED [LIPID MAPS:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1)-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1384262 "PubMed citation" xref: CiteXplore:2432147 "PubMed citation" xref: CiteXplore:850070 "PubMed citation" xref: KEGG GLYCAN:G01184 "KEGG GLYCAN" xref: KEGG COMPOUND:C06273 "KEGG COMPOUND" xref: ChEBI:C04922 "KEGG COMPOUND" xref: KEGG COMPOUND:C06273 "KEGG COMPOUND" is_a: CHEBI:23075 [Term] id: CHEBI:17006 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12367 alt_id: CHEBI:12942 alt_id: CHEBI:10390 def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "nLcCer" RELATED [KEGG GLYCAN:] synonym: "nLc4Cer" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "neolactotetraosylceramide" RELATED [KEGG GLYCAN:] synonym: "LA1" RELATED [KEGG GLYCAN:] synonym: "lactoneotetraosylceramide" RELATED [KEGG GLYCAN:] synonym: "lacto-N-neotetraosylceramide" RELATED [KEGG GLYCAN:] synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7841803 "PubMed citation" xref: KEGG GLYCAN:G00050 "KEGG GLYCAN" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: CiteXplore:60462 "PubMed citation" xref: CiteXplore:3323577 "PubMed citation" xref: KEGG COMPOUND:C04922 "KEGG COMPOUND" is_a: CHEBI:23075 [Term] id: CHEBI:62870 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." [] synonym: "Paragloboside (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "Ceramidetetrahexoside (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Galbeta1->4GalNAcbeta1->3Galbeta1->4Glcbeta1->1Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "LA1" RELATED [KEGG GLYCAN:] synonym: "Ceramidetetrasaccharide (beta 1->4)" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9792633 "PubMed citation" xref: KEGG GLYCAN:G01184 "KEGG GLYCAN" xref: KEGG COMPOUND:C06273 "KEGG COMPOUND" is_a: CHEBI:23075 [Term] id: CHEBI:36508 name: glycotriaosylceramide is_a: CHEBI:36520 [Term] id: CHEBI:17103 name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21525 alt_id: CHEBI:21527 alt_id: CHEBI:12565 alt_id: CHEBI:12457 alt_id: CHEBI:7130 def: "A glycotriaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." [] synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] synonym: "Lc3Cer" RELATED [KEGG DRUG:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "Ceramidetrisaccharide" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide" RELATED [KEGG COMPOUND:] synonym: "Ceramidetrihexoside" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1528196 "PubMed citation" xref: KEGG GLYCAN:G00036 "KEGG GLYCAN" xref: CiteXplore:60462 "PubMed citation" xref: KEGG COMPOUND:C04845 "KEGG COMPOUND" is_a: CHEBI:36508 [Term] id: CHEBI:52570 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "An glycotriaosylceramide having alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component." [] synonym: "isoglobotrihexosylceramide" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "Isoglobotriglycosylceramide" RELATED [LIPID MAPS:] synonym: "isoglobotriaosyl ceramides" RELATED [ChEBI:] synonym: "isoglobotriasyl ceramides" RELATED [ChEBI:] synonym: "isoglobotriasyl ceramide" RELATED [ChEBI:] synonym: "Galalpha(1-3)Galbeta(1-4)GlcbetaCer" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "Galalpha1-3Galbeta1-4GlcbetaCer" RELATED [LIPID MAPS:] synonym: "iGb3" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "iGb3-Cer" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C37H66NO18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: KEGG GLYCAN:G00403 "KEGG GLYCAN" xref: CiteXplore:21376640 "PubMed citation" xref: CiteXplore:19284783 "PubMed citation" xref: LIPID MAPS:LMSP0505CZ00 "LIPID MAPS instance" is_a: CHEBI:36508 [Term] id: CHEBI:52616 name: N-tetracosanoylisoglobotriaosyl ceramide def: "The N-tetracosanoyl derivative of isoglobotriaosyl ceramide." [] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H113NO18" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSHLPPXRYMVLX-GFMXLMTISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5714706 "Beilstein Registry Number" is_a: CHEBI:52570 [Term] id: CHEBI:59528 name: N-octanoylisoglobotriaosyl ceramide def: "The N-octanoyl derivative of isoglobotriaosyl ceramide." [] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H81NO18" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29+,30+,31+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWHPBLFPAUXKDB-FSBZVHFBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18295796 "PubMed citation" xref: PDB:2Q7Y "PDB" is_a: CHEBI:52570 relationship: has_role CHEBI:53000 [Term] id: CHEBI:52600 name: ganglioside GA2 III3-sulfate def: "A ganglioside GA2 compound sulfated at the 3-position of the galactosamine ring." [] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ganglioside GA2 III3-sulfates" RELATED [ChEBI:] synonym: "C39H69N2O21SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36508 [Term] id: CHEBI:52598 name: ganglioside GA2 II3-sulfate def: "A ganglioside GA2 compound sulfated at the 3-position of the galactose ring" [] synonym: "ganglioside GA2 II3-sulfates" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H69N2O21SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36508 [Term] id: CHEBI:52599 name: ganglioside GA2 II3,III3-bis-sulfate def: "A ganglioside GA2 compound sulfated at the 3-positions of both the galactose and galactosamine rings" [] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ganglioside GA2 II3,III3-bis-sulfates" RELATED [ChEBI:] synonym: "C39H69N2O24S2R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36508 [Term] id: CHEBI:15679 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12301 alt_id: CHEBI:10313 def: "A glycotriaosylceramide having alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucose as the trisaccharide component." [] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C42H73N2O21R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04740 "KEGG COMPOUND" is_a: CHEBI:36508 relationship: is_conjugate_acid_of CHEBI:60079 [Term] id: CHEBI:18313 name: alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:14310 alt_id: CHEBI:12948 alt_id: CHEBI:4148 alt_id: CHEBI:27113 alt_id: CHEBI:20969 alt_id: CHEBI:20962 alt_id: CHEBI:9719 alt_id: CHEBI:12310 alt_id: CHEBI:16839 def: "A glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the trisaccharide component." [] synonym: "globotrihexosylceramide" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [JCBN:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "Gb3" RELATED [ChEBI:] synonym: "Gb3Cer" RELATED [KEGG GLYCAN:] synonym: "Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:] synonym: "Trihexosylceramide" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Globotriosylceramide" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Burkitt's lymphoma antigen, bla-CD77" RELATED [ChemIDplus:] synonym: "Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:] synonym: "globotriaosylceramide" RELATED [ChemIDplus:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:] synonym: "C37H66NO18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7841803 "PubMed citation" xref: CiteXplore:11946769 "PubMed citation" xref: CiteXplore:15113548 "PubMed citation" xref: CiteXplore:2120125 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:18810447 "PubMed citation" xref: CiteXplore:2456994 "PubMed citation" xref: CiteXplore:21376640 "PubMed citation" xref: CiteXplore:18176841 "PubMed citation" xref: CiteXplore:12227795 "PubMed citation" xref: CiteXplore:2960671 "PubMed citation" xref: CiteXplore:17258170 "PubMed citation" xref: CiteXplore:21252262 "PubMed citation" xref: CiteXplore:20424866 "PubMed citation" xref: CiteXplore:11437603 "PubMed citation" xref: CiteXplore:11525645 "PubMed citation" xref: CiteXplore:17674039 "PubMed citation" xref: CiteXplore:2500499 "PubMed citation" xref: CiteXplore:19655181 "PubMed citation" xref: CiteXplore:16120140 "PubMed citation" xref: CiteXplore:20623712 "PubMed citation" xref: MetaCyc:D-GALACTOSYL-14-D-GALACTOSYL-14-D- "MetaCyc" xref: KEGG GLYCAN:G00093 "KEGG GLYCAN" xref: ChemIDplus:71965-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C04737 "KEGG COMPOUND" relationship: has_role CHEBI:59132 is_a: CHEBI:36508 [Term] id: CHEBI:27731 name: N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21149 alt_id: CHEBI:5208 def: "A glycotriaosylceramide having N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the triaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->')-Cer" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "asialoganglioside GM2" RELATED [ChEBI:] synonym: "GA2" RELATED [KEGG COMPOUND:] synonym: "GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "GalNAc-beta1->4LacCer" RELATED [KEGG COMPOUND:] synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10497993 "PubMed citation" xref: CiteXplore:9972878 "PubMed citation" xref: CiteXplore:6802814 "PubMed citation" xref: CiteXplore:7691804 "PubMed citation" xref: CiteXplore:490046 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG GLYCAN:G00123 "KEGG GLYCAN" xref: CiteXplore:7961890 "PubMed citation" xref: CiteXplore:10497228 "PubMed citation" xref: CiteXplore:2430018 "PubMed citation" xref: KEGG COMPOUND:C06135 "KEGG COMPOUND" is_a: CHEBI:36508 [Term] id: CHEBI:61797 name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-D-Glcp-(1<->1')-Cer def: "A glycotriaosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-glucose as the glycotriaosyl component." [] synonym: "AGM1" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-glucopyranosylceramide" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-D-glucosylceramide" RELATED [ChEBI:] synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7542630 "PubMed citation" is_a: CHEBI:36508 [Term] id: CHEBI:62869 name: N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide def: "A glycotriaosylceramide having N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." [] synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9792633 "PubMed citation" xref: KEGG GLYCAN:G02027 "KEGG GLYCAN" is_a: CHEBI:36508 [Term] id: CHEBI:62939 name: beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A glycotriaosylceramide having beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." [] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C37H66NO18R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14638629 "PubMed citation" is_a: CHEBI:36508 [Term] id: CHEBI:23073 name: glycopentaosylceramide def: "An oligoglycosylceramide consisting of a glycopentaosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen." [] is_a: CHEBI:36520 [Term] id: CHEBI:16297 name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21526 alt_id: CHEBI:12566 alt_id: CHEBI:7131 def: "A glycopentaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the pentasaccharide component." [] synonym: "N-[(4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04938 "KEGG COMPOUND" is_a: CHEBI:23073 [Term] id: CHEBI:36510 name: N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21528 alt_id: CHEBI:21529 is_a: CHEBI:23073 [Term] id: CHEBI:18056 name: N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21514 alt_id: CHEBI:12561 alt_id: CHEBI:7119 def: "A glycopentaosylceramide having alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide portion; reported to be the Forssman hapten of horse spleen." [] synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc(1<->1)Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "Forssman hapten" RELATED [KEGG COMPOUND:] synonym: "GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:4459265 "PubMed citation" xref: CiteXplore:5461254 "PubMed citation" xref: CiteXplore:8623166 "PubMed citation" xref: CiteXplore:469271 "PubMed citation" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:10988247 "PubMed citation" xref: KEGG GLYCAN:G00095 "KEGG GLYCAN" xref: CiteXplore:4474139 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:4605408 "PubMed citation" xref: CiteXplore:14210803 "PubMed citation" xref: CiteXplore:13239190 "PubMed citation" xref: CiteXplore:4358346 "PubMed citation" xref: CiteXplore:1193672 "PubMed citation" xref: CiteXplore:4538505 "PubMed citation" xref: CiteXplore:13239189 "PubMed citation" xref: CiteXplore:4199759 "PubMed citation" xref: KEGG COMPOUND:C04925 "KEGG COMPOUND" is_a: CHEBI:23073 [Term] id: CHEBI:52594 name: isoglobopentaosyl ceramide def: "An N-acylceramide compound having an isoglobopentaosyl substituent at its primary hydroxy group." [] synonym: "isoglobopentaosyl ceramides" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23073 [Term] id: CHEBI:60324 name: beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component; isolated from human sciatic nerves and cauda equina." [] synonym: "beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "IV3GlcA-nLc4-Cer" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C51H87N2O29R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3985977 "PubMed citation" xref: KEGG GLYCAN:G00737 "KEGG GLYCAN" is_a: CHEBI:23073 relationship: has_role CHEBI:59132 [Term] id: CHEBI:16506 name: N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12567 alt_id: CHEBI:7132 def: "A glycopentaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the pentasaccharide component." [] synonym: "N-[(2S,3R,4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:429966 "PubMed citation" xref: KEGG GLYCAN:G00174 "KEGG GLYCAN" xref: KEGG COMPOUND:C04939 "KEGG COMPOUND" is_a: CHEBI:23073 [Term] id: CHEBI:60739 name: 3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having 3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." [] synonym: "sulfoglucuronyl paragloboside" RELATED [ChEBI:] synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "IV3SO4GlcA-nLc4-Cer" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (S)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "SGPG" RELATED [ChEBI:] synonym: "S04-3GlcUAbetal-3Galbetal-4GlcNAcbetal-3GalNAcbetal-3Galbetal-1Cer" RELATED [ChEBI:] synonym: "3-O-SO3-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "LK1" RELATED [KEGG GLYCAN:] synonym: "sulfated glucuronyl paragloboside" RELATED [ChEBI:] synonym: "C51H87N2O32SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1384262 "PubMed citation" xref: CiteXplore:2457654 "PubMed citation" xref: KEGG GLYCAN:G00294 "KEGG GLYCAN" xref: CiteXplore:1868905 "PubMed citation" is_a: CHEBI:23073 [Term] id: CHEBI:61235 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." [] synonym: "IV(4)-alpha-Gal-nLc4Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "IV(3)alphaGal-nLc4Cer" RELATED [ChEBI:] synonym: "nLc5Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2410529 "PubMed citation" xref: CiteXplore:7841803 "PubMed citation" xref: CiteXplore:10988247 "PubMed citation" xref: KEGG GLYCAN:G00051 "KEGG GLYCAN" xref: CiteXplore:2460463 "PubMed citation" xref: CiteXplore:9076511 "PubMed citation" is_a: CHEBI:23073 [Term] id: CHEBI:61633 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc as the pentasaccharide component." [] synonym: "Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucoside" RELATED [ChEBI:] synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:7691263 "PubMed citation" xref: CiteXplore:2435715 "PubMed citation" is_a: CHEBI:23073 [Term] id: CHEBI:62314 name: beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." [] synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "IV(4)-beta-Gal-nLc4Cer" RELATED [ChEBI:] synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10988247 "PubMed citation" is_a: CHEBI:23073 [Term] id: CHEBI:62571 name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A glycotetraosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "Gb5Cer" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)3 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "Galactosylgloboside" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "SSEA-3" RELATED [KEGG GLYCAN:] synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8625206 "PubMed citation" xref: CiteXplore:1528196 "PubMed citation" xref: CiteXplore:12227795 "PubMed citation" xref: CiteXplore:7595524 "PubMed citation" xref: KEGG GLYCAN:G00097 "KEGG GLYCAN" is_a: CHEBI:23073 [Term] id: CHEBI:62572 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A glycopentaosylceramide having alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." [] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1528196 "PubMed citation" is_a: CHEBI:23073 [Term] id: CHEBI:62648 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer def: "A glycopentaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycopentaosyl component." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:] synonym: "alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373469 "PubMed citation" xref: KEGG GLYCAN:G12261 "KEGG GLYCAN" is_a: CHEBI:23073 [Term] id: CHEBI:36519 name: diosylceramide is_a: CHEBI:36520 [Term] id: CHEBI:17950 name: beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:20965 alt_id: CHEBI:29088 alt_id: CHEBI:12363 alt_id: CHEBI:12941 alt_id: CHEBI:10392 alt_id: CHEBI:22791 alt_id: CHEBI:25006 alt_id: CHEBI:12358 def: "A diosylceramide having beta-D-galactosyl-(1->4)-beta-D-glucose as the disaccharide component." [] synonym: "lactosylceramides" RELATED [ChEBI:] synonym: "beta-D-galactosyl-1,4-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "Galbeta1-4Glcbeta-Cer" RELATED [LIPID MAPS:] synonym: "beta-lactosylceramide" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "Lactosylceramide" RELATED [KEGG COMPOUND:] synonym: "LacCer" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Lactosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "C31H56NO13R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10320813 "PubMed citation" xref: CiteXplore:19721395 "PubMed citation" xref: CiteXplore:1551920 "PubMed citation" xref: CiteXplore:17986153 "PubMed citation" xref: CiteXplore:3759974 "PubMed citation" xref: KEGG GLYCAN:G00092 "KEGG GLYCAN" xref: CiteXplore:19852959 "PubMed citation" xref: CiteXplore:21376640 "PubMed citation" xref: CiteXplore:21167756 "PubMed citation" xref: CiteXplore:14631106 "PubMed citation" xref: CiteXplore:16341241 "PubMed citation" xref: CiteXplore:15918012 "PubMed citation" xref: CiteXplore:18041581 "PubMed citation" xref: CiteXplore:19015977 "PubMed citation" xref: CiteXplore:2026613 "PubMed citation" xref: CiteXplore:3112159 "PubMed citation" xref: CiteXplore:2960671 "PubMed citation" xref: LIPID MAPS:LMSP0501AB00 "LIPID MAPS instance" xref: CiteXplore:3392043 "PubMed citation" xref: CiteXplore:9593693 "PubMed citation" xref: CiteXplore:10685614 "PubMed citation" xref: CiteXplore:16631151 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: KEGG COMPOUND:C01290 "KEGG COMPOUND" is_a: CHEBI:36519 [Term] id: CHEBI:62109 name: beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(docosanoyl)sphingosine def: "A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl." [] synonym: "beta-lactosyl-N-(docosanoyl)sphingosine" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide" RELATED [IUPAC:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CDH" RELATED [ChEBI:] synonym: "C52H99NO13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYWVASPEUXEHSY-NNRNTGNWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15727820 "PubMed citation" is_a: CHEBI:17950 [Term] id: CHEBI:62723 name: beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(2-hydroxydocosanoyl)sphingosine def: "A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as 2-hydroxydocosanoyl." [] synonym: "beta-lactosyl-N-(2-hydroxydocosanoyl)sphingosine" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide" RELATED [IUPAC:] synonym: "2-hydroxy-CDH" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H99NO14" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H99NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(57)50(63)53-39(40(56)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)38-64-51-48(62)46(60)49(43(37-55)66-51)67-52-47(61)45(59)44(58)42(36-54)65-52/h32,34,39-49,51-52,54-62H,3-31,33,35-38H2,1-2H3,(H,53,63)/b34-32+/t39-,40+,41?,42+,43+,44-,45-,46+,47+,48+,49+,51+,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSXJGFYHKPSPMB-GTMGSBORSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15727820 "PubMed citation" xref: CiteXplore:1574084 "PubMed citation" is_a: CHEBI:17950 [Term] id: CHEBI:28811 name: digalactosylceramide alt_id: CHEBI:4540 alt_id: CHEBI:23717 is_a: CHEBI:36519 [Term] id: CHEBI:36527 name: glycosylsphingoid is_a: CHEBI:25513 [Term] id: CHEBI:23079 name: cerebroside def: "Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes." [] synonym: "cerebrosides" RELATED [ChEBI:] synonym: "monoglycosylceramides" RELATED [ChEBI:] synonym: "monoglycosylceramide" RELATED [ChEBI:] is_a: CHEBI:17761 is_a: CHEBI:25513 [Term] id: CHEBI:36498 name: galactosylceramide alt_id: CHEBI:13641 def: "A type of cerebroside consisting of a ceramide with a galactose residue at the 1-hydroxyl position." [] synonym: "galactosylceramides" RELATED [ChEBI:] synonym: "galactocerebroside" RELATED [ChEBI:] synonym: "galactocerebrosides" RELATED [ChEBI:] synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:2088646 "PubMed citation" xref: CiteXplore:16758576 "PubMed citation" is_a: CHEBI:23079 is_a: CHEBI:62941 [Term] id: CHEBI:36500 name: glucosylceramide def: "Any of the cerebrosides in which the monosaccharide head group is glucose." [] xref: CiteXplore:16758576 "PubMed citation" is_a: CHEBI:23079 is_a: CHEBI:62941 [Term] id: CHEBI:36638 name: fucosyl glycosphingolipid is_a: CHEBI:25513 [Term] id: CHEBI:61852 name: 3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}octadecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl lipid group." [] synonym: "3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:] synonym: "3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H104N2O24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)C(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@@H](O)CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H104N2O24/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-33(61)32(58-51(72)34(62)27-25-23-21-18-14-12-10-8-6-4-2)30-75-54-47(71)45(69)48(50(82-54)52(73)74)80-53-38(57)42(66)41(65)37(79-53)31-76-56-49(44(68)40(64)36(29-60)78-56)81-55-46(70)43(67)39(63)35(28-59)77-55/h32-50,53-56,59-71H,3-31,57H2,1-2H3,(H,58,72)(H,73,74)/t32?,33?,34-,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,50-,53+,54-,55+,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCUNWHPLELPHMQ-ZVANKWSMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1959589 "PubMed citation" xref: CiteXplore:10923808 "PubMed citation" xref: CiteXplore:7542635 "PubMed citation" is_a: CHEBI:25513 [Term] id: CHEBI:61857 name: GSL-4A glycosphingolipid def: "A mixture of glycosphingolipids isolated from the Gram-negative lipopolysaccharide-free bacterium Sphingomonoas paucimobilis. The components all contain a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}alkyl lipid portion." [] synonym: "glycosphingolipid GSL-4A" RELATED [ChEBI:] synonym: "GSL-4A" RELATED [ChEBI:] xref: CiteXplore:1959589 "PubMed citation" xref: CiteXplore:10923808 "PubMed citation" is_a: CHEBI:60004 relationship: has_part CHEBI:61852 relationship: has_part CHEBI:61853 relationship: has_part CHEBI:61854 [Term] id: CHEBI:61853 name: (13Z)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}icos-13-en-1-yl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a (13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl lipid group." [] synonym: "(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:] synonym: "C58H106N2O24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H106N2O24/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(63)34(60-53(74)36(64)29-27-25-23-20-14-12-10-8-6-4-2)32-77-56-49(73)47(71)50(52(84-56)54(75)76)82-55-40(59)44(68)43(67)39(81-55)33-78-58-51(46(70)42(66)38(31-62)80-58)83-57-48(72)45(69)41(65)37(30-61)79-57/h13,15,34-52,55-58,61-73H,3-12,14,16-33,59H2,1-2H3,(H,60,74)(H,75,76)/b15-13-/t34?,35?,36-,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,55+,56-,57+,58-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBZXZUTOGMCGE-CPWZWKBZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10923808 "PubMed citation" is_a: CHEBI:25513 [Term] id: CHEBI:61854 name: 12-(2-hexylcyclopropyl)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}dodecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl lipid group." [] synonym: "12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:] synonym: "12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H108N2O24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCCC1CC1CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H108N2O24/c1-3-5-7-9-10-11-12-15-19-23-27-37(65)54(75)61-35(36(64)26-22-18-16-13-14-17-21-25-34-28-33(34)24-20-8-6-4-2)31-78-57-50(74)48(72)51(53(85-57)55(76)77)83-56-41(60)45(69)44(68)40(82-56)32-79-59-52(47(71)43(67)39(30-63)81-59)84-58-49(73)46(70)42(66)38(29-62)80-58/h33-53,56-59,62-74H,3-32,60H2,1-2H3,(H,61,75)(H,76,77)/t33?,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50+,51-,52+,53-,56+,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGQHPSAPPOUWQY-IHLGJREHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1959589 "PubMed citation" xref: CiteXplore:10923808 "PubMed citation" is_a: CHEBI:25513 [Term] id: CHEBI:51021 name: neoglycosphingolipid synonym: "neoglycosphingolipids" RELATED [ChEBI:] is_a: CHEBI:51019 is_a: CHEBI:24402 [Term] id: CHEBI:61360 name: globoside def: "Any glycosphingolipid where the oligosaccharide component has an N-acetylgalactosaminyl residue at the non-reducing end." [] synonym: "globosides" RELATED [ChEBI:] xref: Wikipedia:Globoside "Wikipedia" is_a: CHEBI:24402 [Term] id: CHEBI:62941 name: glycosylceramide def: "A ceramide compound formed by the replacement of the glycosidic hydroxy group of a cyclic form of a monosaccharide (or derivative) by a ceramide group." [] synonym: "glycosylceramides" RELATED [ChEBI:] is_a: CHEBI:17761 is_a: CHEBI:24402 [Term] id: CHEBI:64135 name: C8 beta-D-glycosyl N-acylsphingosine def: "A glycosylceramide in which the ceramide N-acyl group has eight carbons." [] synonym: "C8 beta-D-glycosylceramide" RELATED [ChEBI:] is_a: CHEBI:62941 [Term] id: CHEBI:35785 name: sphingoid def: "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds." [] synonym: "sphingoid" EXACT [CBN:] synonym: "Spd" RELATED [CBN:] synonym: "sphingoid bases" RELATED [LIPID MAPS:] synonym: "sphingoids" RELATED [ChEBI:] synonym: "sphingoid base" RELATED [CBN:] xref: LIPID MAPS:LMSP01 "LIPID MAPS class" is_a: CHEBI:26739 [Term] id: CHEBI:46966 name: 2-amino-1-hydroxyoctadecan-3-one def: "A sphingoid that has formula C18H37NO2." [] synonym: "ketodihydrosphingosine" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-amino-3-oxo-octadecane" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxy-3-octadecanone" RELATED [ChemIDplus:] synonym: "3-ketosphinganine" RELATED [ChemIDplus:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUNOSOGGAARKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1874784 "Beilstein Registry Number" xref: ChemIDplus:16105-69-4 "CAS Registry Number" is_a: CHEBI:35785 is_a: CHEBI:17087 [Term] id: CHEBI:50934 name: Delta(8)-phytosphingenine synonym: "DELTA8-phytosphingenine" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(8)-phytosphingenines" RELATED [ChEBI:] synonym: "C19H36NO4R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35785 [Term] id: CHEBI:17761 name: ceramide alt_id: CHEBI:23074 alt_id: CHEBI:13954 alt_id: CHEBI:7242 alt_id: CHEBI:12487 def: "Ceramides (N-acyl-sphingoid bases) are a major subclass of sphingoid base derivatives with an amide-linked fatty acid. The fatty acids are typically saturated or monounsaturated with chain lengths from 14 to 26 carbon atoms; the presence of a hydroxyl group on carbon 2 is fairly common. Ceramides are generally precursors of more complex sphingolipids." [] synonym: "ceramides" RELATED [ChEBI:] synonym: "N-acylated sphingoid" RELATED [CBN:] synonym: "Cer" RELATED [CBN:] synonym: "Ceramide" EXACT [KEGG COMPOUND:] synonym: "C19H36NO3R" RELATED FORMULA [KEGG COMPOUND:] xref: Wikipedia:Ceramide "Wikipedia" xref: CiteXplore:7542630 "PubMed citation" xref: LIPID MAPS:LMSP02 "LIPID MAPS class" xref: KEGG COMPOUND:C00195 "KEGG COMPOUND" is_a: CHEBI:26739 [Term] id: CHEBI:62129 name: phosphocerebroside def: "A ceramide that consists of a cerebroside carrying one or more phosphate or alkyl phosphate substituents." [] synonym: "phosphogycosylceramides" RELATED [ChEBI:] synonym: "phosphogycosylceramide" RELATED [ChEBI:] synonym: "phosphocerebrosides" RELATED [ChEBI:] is_a: CHEBI:17761 [Term] id: CHEBI:62126 name: alpha-D-GlcpNAc-(1-P-6)-D-Glcp-(1<->1')-Cer def: "A phosphocerebroside consisting of galactosylceramide having an N-acetyl-alpha-D-glucosamine 1-phosphate moiety attached at the 6-position via a phosphodiester linkage." [] synonym: "alpha-D-GlcNAc-(1-P-6)-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C33H60N2O16PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12626405 "PubMed citation" is_a: CHEBI:62129 [Term] id: CHEBI:35341 name: steroid alt_id: CHEBI:26768 alt_id: CHEBI:13687 alt_id: CHEBI:9263 def: "Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from triterpenoids." [] synonym: "steroids" EXACT IUPAC_NAME [IUPAC:] synonym: "a steroid" RELATED [UniProt:] synonym: "Steroid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00377 "KEGG COMPOUND" is_a: CHEBI:51958 is_a: CHEBI:18059 [Term] id: CHEBI:35726 name: aza-steroid def: "An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen." [] synonym: "aza-steroids" RELATED [ChEBI:] synonym: "aza-steroid" EXACT [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:35788 name: seco-steroid synonym: "seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:26616 name: seco-androstane synonym: "seco-androstanes" RELATED [ChEBI:] is_a: CHEBI:35788 [Term] id: CHEBI:15896 name: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione alt_id: CHEBI:11690 alt_id: CHEBI:19876 alt_id: CHEBI:1376 def: "A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4." [] synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [UniProt:] synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [KEGG COMPOUND:] synonym: "C19H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUHVBHDSVLKFNI-NJSLBKSFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21218726 "Reaxys Registry Number" xref: LIPID MAPS:LMST02020062 "LIPID MAPS instance" xref: CiteXplore:20448045 "PubMed citation" xref: KEGG COMPOUND:C04793 "KEGG COMPOUND" is_a: CHEBI:26616 [Term] id: CHEBI:18084 name: testololactone alt_id: CHEBI:11866 alt_id: CHEBI:1620 alt_id: CHEBI:15213 alt_id: CHEBI:20148 alt_id: CHEBI:26882 def: "A seco-androstane that has formula C19H26O3." [] synonym: "D-homo-17a-oxaandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "17a-oxa-D-homoandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "hydrotestolactone" RELATED [ChemIDplus:] synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "Testololactone" EXACT [KEGG COMPOUND:] synonym: "3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone" RELATED [KEGG COMPOUND:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone" RELATED [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIXJDVUMXTEKX-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST02020061 "LIPID MAPS instance" xref: KEGG COMPOUND:C04676 "KEGG COMPOUND" xref: KEGG COMPOUND:4416-57-3 "CAS Registry Number" xref: Beilstein:34272 "Beilstein Registry Number" xref: ChemIDplus:4416-57-3 "CAS Registry Number" is_a: CHEBI:26766 is_a: CHEBI:47788 is_a: CHEBI:26616 [Term] id: CHEBI:17525 name: testolic acid alt_id: CHEBI:9459 alt_id: CHEBI:26881 alt_id: CHEBI:15212 def: "A seco-androstane that has formula C19H28O4." [] synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Testolate" RELATED [KEGG COMPOUND:] synonym: "testolic acid" EXACT [UniProt:] synonym: "C19H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUJXIPRPXRPTP-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01618 "KEGG COMPOUND" is_a: CHEBI:26616 relationship: is_conjugate_acid_of CHEBI:58177 [Term] id: CHEBI:9460 name: testolactone def: "A seco-androstane that has formula C19H24O3." [] synonym: "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:] synonym: "Teslac" RELATED [ChemIDplus:] synonym: "1-dehydrotestololactone" RELATED [ChemIDplus:] synonym: "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-didehydrotestololactone" RELATED [ChemIDplus:] synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "Testolactone" EXACT [KEGG COMPOUND:] synonym: "Delta(1)-testololactone" RELATED [ChemIDplus:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:36921 "Beilstein Registry Number" xref: KEGG COMPOUND:C02197 "KEGG COMPOUND" xref: Wikipedia:Testolactone "Wikipedia" xref: KEGG COMPOUND:968-93-4 "CAS Registry Number" xref: ChemIDplus:968-93-4 "CAS Registry Number" xref: KEGG DRUG:D00153 "KEGG DRUG" xref: ChEMBL:553121 "ChEMBL COMPOUND" is_a: CHEBI:26616 [Term] id: CHEBI:36818 name: seco-cholestane synonym: "seco-cholestanes" RELATED [ChEBI:] is_a: CHEBI:35788 [Term] id: CHEBI:36819 name: seco-ergostane synonym: "seco-ergostanes" RELATED [ChEBI:] is_a: CHEBI:35788 [Term] id: CHEBI:26761 name: steroid antibiotic is_a: CHEBI:49319 is_a: CHEBI:35341 [Term] id: CHEBI:50830 name: fluorinated steroid def: "A steroid which is substituted with one or more fluorine atoms in any position." [] is_a: CHEBI:35341 [Term] id: CHEBI:5108 name: Fluocinolone is_a: CHEBI:50830 [Term] id: CHEBI:31625 name: Fluorometholone is_a: CHEBI:50830 [Term] id: CHEBI:34474 name: 6alpha-Fluoroprednisolone is_a: CHEBI:50830 [Term] id: CHEBI:7922 name: Paramethasone is_a: CHEBI:50830 [Term] id: CHEBI:9667 name: Triamcinolone is_a: CHEBI:50830 [Term] id: CHEBI:5106 name: flunisolide def: "A fluorinated steroid that has formula C24H31FO6." [] synonym: "Flunisolide" EXACT [KEGG COMPOUND:] synonym: "flunisolide" RELATED INN [ChEBI:] synonym: "flunisolida" RELATED INN [ChEBI:] synonym: "flunisolidum" RELATED INN [ChEBI:] synonym: "6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31FO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07005 "KEGG COMPOUND" xref: Wikipedia:Flunisolide "Wikipedia" xref: ChEMBL:521058 "ChEMBL COMPOUND" xref: ChemIDplus:3385-03-3 "CAS Registry Number" xref: DrugBank:DB00180 "DrugBank" xref: Patent:GB933867 "Patent" xref: Patent:US3124571 "Patent" xref: Patent:US3126375 "Patent" relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:49167 is_a: CHEBI:50830 [Term] id: CHEBI:50917 name: oxa-steroid def: "A steroid where in the carbon skeleton a carbon atom is replaced by oxygen." [] synonym: "oxa-steroids" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:52035 name: sulfooxy steroid synonym: "steroid sulfates" RELATED [ChEBI:] synonym: "sulfooxy steroids" RELATED [ChEBI:] synonym: "steroid sulfate" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:23896 name: ecdysteroid hormone is_a: CHEBI:35341 [Term] id: CHEBI:50858 name: corticosteroid def: "A natural or synthetic analogue of the hormones secreted by the adrenal gland." [] synonym: "corticosteroids" RELATED [ChEBI:] synonym: "corticoides" RELATED [ChEBI:] synonym: "corticosteroides" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:36699 name: corticosteroid hormone def: "Any of a class of steroid hormones that are produced in the adrenal cortex." [] synonym: "adrenal cortex hormones" RELATED [ChEBI:] synonym: "corticosteroid hormones" RELATED [ChEBI:] is_a: CHEBI:26764 is_a: CHEBI:50858 [Term] id: CHEBI:24261 name: glucocorticoid def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] synonym: "glucocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 [Term] id: CHEBI:25354 name: mineralocorticoid def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." [] synonym: "mineralocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 [Term] id: CHEBI:53030 name: oxysterol def: "An oxygenated derivative of cholesterol" [] synonym: "oxysterols" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:61313 name: C21-steroid def: "A steroid compound with a structure based on a 21-carbon (pregnane) skeleton." [] is_a: CHEBI:35341 [Term] id: CHEBI:64600 name: C21-steroid hormone def: "A steroid compound with a structure based on a 21-carbon (pregnane) skeleton that acts as a hormone." [] synonym: "C21-steroid hormones" RELATED [ChEBI:] is_a: CHEBI:26764 is_a: CHEBI:61313 [Term] id: CHEBI:62027 name: steroid sulfide def: "Any steroid having at least one RS group (R =/= H) attached at any position." [] synonym: "steroid sulphide" RELATED [ChEBI:] synonym: "steroid sulphides" RELATED [ChEBI:] synonym: "steroid sulfides" RELATED [ChEBI:] is_a: CHEBI:16385 is_a: CHEBI:35341 [Term] id: CHEBI:34554 name: Batrachotoxin is_a: CHEBI:35341 relationship: has_role CHEBI:50911 relationship: has_role CHEBI:27026 [Term] id: CHEBI:26766 name: steroid lactone synonym: "steroid lactones" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:35341 [Term] id: CHEBI:2364 name: abrusoside A def: "A steroid lactone that has formula C36H54O10." [] synonym: "(22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abrusoside A" EXACT [KEGG COMPOUND:] synonym: "C36H54O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJHYXUPCGHKJOO-AYOTXDKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08920 "KEGG COMPOUND" xref: ChEMBL:584106 "ChEMBL COMPOUND" xref: KEGG COMPOUND:124962-06-7 "CAS Registry Number" is_a: CHEBI:26766 [Term] id: CHEBI:50838 name: drospirenone def: "A steroid lactone that has formula C24H30O3." [] synonym: "drospirenone" RELATED INN [ChEBI:] synonym: "1,2-Dihydrospirorenone" RELATED [ChemIDplus:] synonym: "drospirenona" RELATED INN [ChEBI:] synonym: "drospirenonum" RELATED INN [ChEBI:] synonym: "Dehydrospirorenone" RELATED [ChemIDplus:] synonym: "3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "drospirenone" RELATED INN [ChEBI:] synonym: "6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" RELATED [ChemIDplus:] synonym: "C24H30O3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=METQSPRSQINEEU-HXCATZOESA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Drospirenone "Wikipedia" xref: Patent:DE2652761 "Patent" xref: ChemIDplus:67392-87-4 "CAS Registry Number" xref: Patent:US4129564 "Patent" xref: DrugBank:DB01395 "DrugBank" xref: Beilstein:4765500 "Beilstein Registry Number" xref: ChEMBL:521032 "ChEMBL COMPOUND" xref: KEGG DRUG:D03917 "KEGG DRUG" relationship: has_role CHEBI:49323 is_a: CHEBI:26766 is_a: CHEBI:47788 relationship: has_role CHEBI:50844 is_a: CHEBI:47909 relationship: has_role CHEBI:59826 [Term] id: CHEBI:9241 name: spironolactone def: "A steroid lactone that has formula C24H32O4S." [] synonym: "spironolactonum" RELATED INN [ChEBI:] synonym: "7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Spironolactone" EXACT [KEGG COMPOUND:] synonym: "spironolactone" RELATED INN [ChEBI:] synonym: "espironolactona" RELATED INN [ChEBI:] synonym: "spironolattone" RELATED [ChEBI:] synonym: "C24H32O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00443 "KEGG DRUG" xref: DrugBank:DB00421 "DrugBank" xref: ChemIDplus:52-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C07310 "KEGG COMPOUND" xref: Beilstein:57767 "Beilstein Registry Number" xref: Patent:US3013012 "Patent" relationship: has_role CHEBI:35498 relationship: has_role CHEBI:50844 is_a: CHEBI:26766 is_a: CHEBI:47788 relationship: has_role CHEBI:35674 [Term] id: CHEBI:47880 name: steroid ester alt_id: CHEBI:26762 synonym: "steroid esters" RELATED [ChEBI:] is_a: CHEBI:35701 is_a: CHEBI:35341 [Term] id: CHEBI:47887 name: steroid acid ester synonym: "steroid acid esters" RELATED [ChEBI:] is_a: CHEBI:47880 [Term] id: CHEBI:50815 name: norgestimate def: "A ketoxime that has formula C23H31NO3." [] synonym: "(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "norgestimato" RELATED INN [ChemIDplus:] synonym: "Dexnorgestrel acetime" RELATED [ChemIDplus:] synonym: "d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime" RELATED [ChemIDplus:] synonym: "(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)" RELATED [ChemIDplus:] synonym: "(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime" RELATED [ChemIDplus:] synonym: "norgestimate" RELATED INN [ChEBI:] synonym: "norgestimatum" RELATED INN [ChemIDplus:] synonym: "C23H31NO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12CCC(\\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQQMECNKUGGKA-NMYWJIRASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00957 "DrugBank" xref: Patent:DE2633210 "Patent" xref: ChemIDplus:35189-28-7 "CAS Registry Number" xref: KEGG DRUG:D05209 "KEGG DRUG" xref: Patent:US4027019 "Patent" xref: Wikipedia:Norgestimate "Wikipedia" xref: ChEMBL:774885 "ChEMBL COMPOUND" relationship: has_role CHEBI:49323 is_a: CHEBI:47880 is_a: CHEBI:24983 relationship: has_role CHEBI:59826 [Term] id: CHEBI:7907 name: pancuronium alt_id: CHEBI:406486 def: "A muscle relaxant with a steroidal structure." [] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "Pancuronium" EXACT [KEGG COMPOUND:] synonym: "C35H60N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pancuronium "Wikipedia" xref: Reaxys:1696212 "Reaxys Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C07551 "KEGG COMPOUND" xref: DrugBank:DB01337 "DrugBank" relationship: has_role CHEBI:51371 is_a: CHEBI:47880 relationship: has_role CHEBI:48873 [Term] id: CHEBI:35915 name: sterol ester alt_id: CHEBI:13220 alt_id: CHEBI:26770 alt_id: CHEBI:9269 alt_id: CHEBI:9268 alt_id: CHEBI:26772 alt_id: CHEBI:15115 synonym: "Sterol ester" EXACT [KEGG COMPOUND:] synonym: "steryl ester" RELATED [UniProt:] synonym: "Steryl ester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01958 "KEGG COMPOUND" is_a: CHEBI:47880 [Term] id: CHEBI:45352 name: 3beta-hydroxy-5beta-pregnan-20-one hemisuccinate def: "A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one." [] synonym: "succinic acid mono-(20-oxo-5beta-pregnan-3beta-yl ester)" RELATED [ChEBI:] synonym: "4-oxo-4-{[(3beta,5beta)-20-oxopregnan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-5beta-pregnan-20-one succinate" RELATED [ChEBI:] synonym: "C25H38O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTGFMKBPVLATL-MFKGMXCUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3225991 "Reaxys Registry Number" xref: PDBeChem:S5H "PDBeChem" xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:36885 is_a: CHEBI:35915 is_a: CHEBI:36244 [Term] id: CHEBI:62040 name: etiocholanolone hemisuccinate def: "A sterol ester that is the O-succinoyl derivative of etiocholanolone." [] synonym: "3alpha-hydroxy-5beta-androstan-17-one succinate" RELATED [ChEBI:] synonym: "4-oxo-4-{[(3beta,5beta)-17-oxoandrostan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "etiocholanolone succinate" RELATED [ChEBI:] synonym: "5beta-androsterone succinate" RELATED [ChEBI:] synonym: "3alpha-etiocholanolone hemisuccinate" RELATED [ChEBI:] synonym: "5beta-androsterone hemisuccinate" RELATED [ChEBI:] synonym: "3alpha-hydroxy-5beta-androstan-17-one hemisuccinate" RELATED [ChEBI:] synonym: "3alpha-etiocholanolone succinate" RELATED [ChEBI:] synonym: "4-[(epiandrosteron-3beta-yl)oxy]-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,18+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXXJWQGLXHCSFH-YZGNVQHTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7365236 "Reaxys Registry Number" xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:19168 is_a: CHEBI:35915 is_a: CHEBI:36244 [Term] id: CHEBI:62043 name: 3beta-hydroxy-5alpha-pregnan-20-one hemisuccinate def: "A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one." [] synonym: "3beta-hydroxy-5alpha-pregnan-20-one succinate" RELATED [ChEBI:] synonym: "succinic acid mono-(20-oxo-5alpha-pregnan-3beta-yl ester)" RELATED [ChEBI:] synonym: "3beta-hydroxy-5alpha-pregnan-20-one hydrogen succinate" RELATED [ChEBI:] synonym: "4-oxo-4-{[(3beta,5alpha)-20-oxopregnan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTGFMKBPVLATL-DSOJQRAMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3225990 "Reaxys Registry Number" xref: CiteXplore:8496956 "PubMed citation" is_a: CHEBI:36244 is_a: CHEBI:35915 is_a: CHEBI:36885 [Term] id: CHEBI:35789 name: oxo steroid alt_id: CHEBI:24979 alt_id: CHEBI:25804 synonym: "oxo steroids" RELATED [ChEBI:] synonym: "keto steroids" RELATED [ChEBI:] synonym: "ketosteroids" RELATED [ChEBI:] synonym: "oxosteroids" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:35341 [Term] id: CHEBI:36883 name: 6-oxo steroid synonym: "6-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:36884 name: 26-oxo steroid synonym: "26-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:36885 name: 20-oxo steroid synonym: "20-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:31527 name: dydrogesterone def: "A 3-oxo Delta(4)-steroid that has formula C21H28O2." [] synonym: "didrogesterona" RELATED INN [ChEBI:] synonym: "dydrogesterone" RELATED INN [ChEBI:] synonym: "dydrogesterone" RELATED INN [ChEBI:] synonym: "9beta,10alpha-pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "10alpha-Isopregnenone" RELATED [ChemIDplus:] synonym: "Retro-6-dehydroprogesterone" RELATED [ChemIDplus:] synonym: "Hydrogesterone" RELATED [DrugBank:] synonym: "dydrogesteronum" RELATED INN [ChEBI:] synonym: "Hydrogestrone" RELATED [DrugBank:] synonym: "Isopregnenone" RELATED [DrugBank:] synonym: "delta(sup 6)-Retroprogesterone" RELATED [ChemIDplus:] synonym: "delta(6)-Retroprogesterone" RELATED [ChemIDplus:] synonym: "6-Dehydro-retro-progesterone" RELATED [ChemIDplus:] synonym: "C21H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGMOKGBVKVMRFX-HQZYFCCVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3121425 "Beilstein Registry Number" xref: DrugBank:DB00378 "DrugBank" xref: KEGG DRUG:D01217 "KEGG DRUG" xref: ChemIDplus:152-62-5 "CAS Registry Number" xref: Wikipedia:Dydrogesterone "Wikipedia" xref: ChEMBL:774804 "ChEMBL COMPOUND" is_a: CHEBI:47788 is_a: CHEBI:47909 is_a: CHEBI:36885 relationship: has_role CHEBI:59826 [Term] id: CHEBI:36886 name: 21-oxo steroid synonym: "21-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:36887 name: 18-oxo steroid synonym: "18-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:36888 name: 2-oxo steroid synonym: "2-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:38149 name: 19-oxo steroid synonym: "19-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:47836 name: oxo seco-steroid synonym: "oxo seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:48070 name: 12-oxo steroid synonym: "12-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:61834 name: 15-oxo steroid def: "Any oxo steroid where the oxo group is located at the 15-position." [] synonym: "15-oxo steroids" RELATED [ChEBI:] synonym: "15-keto steroid" RELATED [ChEBI:] synonym: "15-keto steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:47787 name: 11-oxo steroid alt_id: CHEBI:725 alt_id: CHEBI:13773 alt_id: CHEBI:19127 synonym: "11-oxo steroids" RELATED [ChEBI:] synonym: "11-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "11-oxosteroid" RELATED [UniProt:] synonym: "11-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01985 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:47786 name: 16-oxo steroid alt_id: CHEBI:770 alt_id: CHEBI:13583 alt_id: CHEBI:19161 synonym: "16-oxo steroids" RELATED [ChEBI:] synonym: "16-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "16-oxosteroid" RELATED [UniProt:] synonym: "16-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01986 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:34165 name: 16-Ketoestradiol is_a: CHEBI:47786 [Term] id: CHEBI:47788 name: 3-oxo steroid alt_id: CHEBI:1653 alt_id: CHEBI:20182 alt_id: CHEBI:13607 synonym: "3-oxo steroids" RELATED [ChEBI:] synonym: "3-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "3-oxosteroids" RELATED [ChEBI:] synonym: "3-oxosteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C01876 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:47907 name: 3-oxo Delta(5)-steroid alt_id: CHEBI:1627 alt_id: CHEBI:13605 alt_id: CHEBI:20158 def: "Any 3-oxo steroid which also contains a double bond between positions 5 and 6." [] synonym: "3-oxo Delta(5)-steroids" RELATED [ChEBI:] synonym: "3-Oxo-delta5-steroid" RELATED [KEGG COMPOUND:] synonym: "3-oxo-Delta(5)-steroid" RELATED [UniProt:] xref: KEGG COMPOUND:C01034 "KEGG COMPOUND" is_a: CHEBI:47788 [Term] id: CHEBI:47909 name: 3-oxo Delta(4)-steroid alt_id: CHEBI:20157 alt_id: CHEBI:13604 alt_id: CHEBI:1626 synonym: "3-oxo Delta(4)-steroids" RELATED [ChEBI:] synonym: "3-oxo-Delta(4)-steroid" RELATED [UniProt:] synonym: "3-Oxo-delta4-steroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00619 "KEGG COMPOUND" is_a: CHEBI:51689 is_a: CHEBI:47788 [Term] id: CHEBI:47789 name: 7-oxo steroid alt_id: CHEBI:20796 alt_id: CHEBI:13618 alt_id: CHEBI:2283 synonym: "7-oxo steroids" RELATED [ChEBI:] synonym: "7-oxosteroids" RELATED [ChEBI:] synonym: "7-oxosteroid" RELATED [UniProt:] synonym: "7-Oxosteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01881 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:19168 name: 17-oxo steroid synonym: "17-keto steroids" RELATED [ChEBI:] synonym: "17-oxo steroids" RELATED [ChEBI:] synonym: "17-ketosteroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:26764 name: steroid hormone def: "Any steroid that act as hormone." [] synonym: "Steroidhormon" RELATED [ChEBI:] synonym: "hormone steroide" RELATED [ChEBI:] synonym: "hormona esteroide" RELATED [ChEBI:] synonym: "Steroidhormone" RELATED [ChEBI:] synonym: "hormonas esteroideas" RELATED [ChEBI:] synonym: "steroid hormones" RELATED [ChEBI:] synonym: "hormones steroides" RELATED [ChEBI:] is_a: CHEBI:35341 relationship: has_role CHEBI:24621 [Term] id: CHEBI:50113 name: androgen def: "A steroid hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors." [] synonym: "androgene" RELATED [ChEBI:] synonym: "androgeno" RELATED [ChEBI:] synonym: "androgens" RELATED [ChEBI:] synonym: "Androgene" RELATED [ChEBI:] synonym: "androgenes" RELATED [ChEBI:] synonym: "androgenos" RELATED [ChEBI:] synonym: "Androgen" EXACT [ChEBI:] is_a: CHEBI:26764 relationship: has_role CHEBI:50112 [Term] id: CHEBI:50114 name: estrogen def: "A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle." [] synonym: "estrogenos" RELATED [ChEBI:] synonym: "estrogeno" RELATED [ChEBI:] synonym: "oestrogenes" RELATED [ChEBI:] synonym: "oestrogens" RELATED [ChEBI:] synonym: "Estrogene" RELATED [ChEBI:] synonym: "estrogenes" RELATED [ChEBI:] synonym: "estrogens" RELATED [ChEBI:] synonym: "oestrogens" RELATED [ChEBI:] synonym: "oestrogen" RELATED [ChEBI:] synonym: "oestrogen" RELATED [ChEBI:] synonym: "oestrogene" RELATED [ChEBI:] synonym: "estrogene" RELATED [ChEBI:] synonym: "estrogenes Hormon" RELATED [ChEBI:] synonym: "Oestrogene" RELATED [ChEBI:] synonym: "Oestrogen" RELATED [ChEBI:] relationship: has_role CHEBI:50112 is_a: CHEBI:26764 [Term] id: CHEBI:10106 name: zearalenone def: "A macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species." [] synonym: "(S)-Zearalenone" RELATED [ChemIDplus:] synonym: "(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione" RELATED [ChemIDplus:] synonym: "trans-Zearalenone" RELATED [ChemIDplus:] synonym: "6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone" RELATED [ChemIDplus:] synonym: "(10S)-Zearalenone" RELATED [ChemIDplus:] synonym: "(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Zearalenone" RELATED [ChemIDplus:] synonym: "(S)-(-)-Zearalenone" RELATED [ChemIDplus:] synonym: "C18H22O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBMQEIFVQACCCH-QBODLPLBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18692541 "PubMed citation" xref: Reaxys:4875541 "Reaxys Registry Number" xref: CiteXplore:17339071 "PubMed citation" xref: CiteXplore:18221829 "PubMed citation" xref: CiteXplore:18027362 "PubMed citation" xref: ChEMBL:556146 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK04000016 "LIPID MAPS instance" xref: ChemIDplus:17924-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C09981 "KEGG COMPOUND" xref: CiteXplore:18280460 "PubMed citation" xref: CiteXplore:20654554 "PubMed citation" xref: KEGG COMPOUND:17924-92-4 "CAS Registry Number" is_a: CHEBI:25106 is_a: CHEBI:50114 [Term] id: CHEBI:50786 name: anabolic androgenic steroid def: "A steroid hormone related to the hormone testosterone. It increases protein synthesis within cells, which results in the buildup of cellular tissue (anabolism), especially in muscles. It also has androgenic and virilizing properties." [] synonym: "Anabolic steriod" RELATED [ChEBI:] is_a: CHEBI:26764 [Term] id: CHEBI:26767 name: steroid alkaloid synonym: "steroidal alkaloids" RELATED [ChEBI:] is_a: CHEBI:35341 is_a: CHEBI:22315 [Term] id: CHEBI:35740 name: liposaccharide synonym: "liposaccharides" RELATED [ChEBI:] is_a: CHEBI:18059 is_a: CHEBI:63299 [Term] id: CHEBI:16412 name: lipopolysaccharide alt_id: CHEBI:14520 alt_id: CHEBI:6494 alt_id: CHEBI:25062 def: "Natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria)." [] synonym: "lipopolysaccharides" RELATED [ChEBI:] synonym: "lipopolysaccharide" EXACT [UniProt:] synonym: "Lipopolysaccharide" EXACT [KEGG COMPOUND:] synonym: "LPS" RELATED [KEGG COMPOUND:] xref: CiteXplore:15589368 "PubMed citation" xref: KEGG COMPOUND:C00338 "KEGG COMPOUND" is_a: CHEBI:35740 relationship: has_part CHEBI:64637 is_a: CHEBI:18154 [Term] id: CHEBI:20011 name: 3-deoxyoctulosonyllipopolysaccharide alt_id: CHEBI:1498 def: "A lipopolysaccharide having a 3-deoxyoctulosonyl group attached at an unspecified position." [] synonym: "3-deoxyoctulosonyllipopolysaccharides" RELATED [ChEBI:] synonym: "3-Deoxyoctulosonyl-lipopolysaccharide" RELATED [KEGG COMPOUND:] synonym: "C8H13O8R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C06744 "KEGG COMPOUND" is_a: CHEBI:16412 [Term] id: CHEBI:24169 name: galactosyllipopolysaccharide is_a: CHEBI:16412 [Term] id: CHEBI:27734 name: alpha-D-galactosyl-(1->3)-lipopolysaccharide alt_id: CHEBI:522 alt_id: CHEBI:18908 is_a: CHEBI:24169 [Term] id: CHEBI:24290 name: glucosyllipopolysaccharide is_a: CHEBI:16412 [Term] id: CHEBI:27606 name: D-glucosyllipopolysaccharide alt_id: CHEBI:4176 alt_id: CHEBI:21012 is_a: CHEBI:24290 [Term] id: CHEBI:27516 name: alpha-D-glucosyllipopolysaccharide alt_id: CHEBI:22394 alt_id: CHEBI:10251 is_a: CHEBI:27606 [Term] id: CHEBI:17940 name: N-acetyl-beta-D-mannosaminouronosyl-(1->4)-lipopolysaccharide alt_id: CHEBI:21597 alt_id: CHEBI:7184 alt_id: CHEBI:12552 is_a: CHEBI:16412 [Term] id: CHEBI:21532 name: N-acetyl-D-glucosaminyllipopolysaccharides is_a: CHEBI:16412 [Term] id: CHEBI:33563 name: glycolipid alt_id: CHEBI:5476 alt_id: CHEBI:24393 def: "Any member of class of 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." [] synonym: "Glycolipid" EXACT [KEGG COMPOUND:] synonym: "glycolipids" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Glycolipids "Wikipedia" xref: KEGG COMPOUND:C05005 "KEGG COMPOUND" is_a: CHEBI:35740 [Term] id: CHEBI:51019 name: neoglycolipid def: "Any synthetically-produced glycolipid." [] synonym: "neoglycolipids" RELATED [ChEBI:] is_a: CHEBI:33563 [Term] id: CHEBI:51075 name: sophorolipid synonym: "sophorolipids" RELATED [ChEBI:] is_a: CHEBI:33563 [Term] id: CHEBI:26723 name: 13-sophorosyloxydocosanoic acid def: "A sophorolipid that has formula C34H64O13." [] synonym: "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H64O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKLJPBSRRDONB-FCILMWLFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51075 [Term] id: CHEBI:51077 name: methyl 13-sophorosyloxydocosanoate def: "A sophorolipid that has formula C35H66O13." [] synonym: "methyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H66O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKQRPULMZRZDJA-IPORWCFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1278128 "Beilstein Registry Number" is_a: CHEBI:51075 [Term] id: CHEBI:51078 name: 13-sophorosyloxydocosanoate 6',6''-diacetate alt_id: CHEBI:64625 def: "A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid." [] synonym: "sophorosyloxydocosanoate" RELATED [ChEBI:] synonym: "13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D- glucopyranosyl]oxy}docosanoic acid" RELATED [ChEBI:] synonym: "hydroxydocosanoic acid sophoroside" RELATED [ChemIDplus:] synonym: "13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate" RELATED [ChemIDplus:] synonym: "C38H68O15" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGIFCELMJBBHMO-SGQFWHNCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:422563 "PubMed citation" xref: LIPID MAPS:LMFA13020003 "LIPID MAPS instance" xref: Beilstein:1278868 "Beilstein Registry Number" xref: CiteXplore:6213610 "PubMed citation" xref: ChemIDplus:20246-59-7 "CAS Registry Number" xref: MetaCyc:DIGLUCODIACETYL-DOCOSANOATE "MetaCyc" is_a: CHEBI:51075 [Term] id: CHEBI:62255 name: L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid def: "A glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid." [] synonym: "Rhamnolipid R1" RELATED [ChEBI:] synonym: "1-(Carboxymethyl)octyl 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)decanoate" RELATED [ChemIDplus:] synonym: "Mono-rhamnolipid" RELATED [ChemIDplus:] synonym: "3-({3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]decanoyl}oxy)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhamnolipid 2" RELATED [ChemIDplus:] synonym: "Rphdhd" RELATED [ChemIDplus:] synonym: "C26H48O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18-,19?,20?,23-,24+,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPMPLIBYTIWXPG-MSJADDGSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5836545 "Reaxys Registry Number" xref: ChemIDplus:37134-61-5 "CAS Registry Number" is_a: CHEBI:27848 is_a: CHEBI:33563 relationship: has_role CHEBI:38828 relationship: is_conjugate_acid_of CHEBI:62238 [Term] id: CHEBI:62545 name: acyl alpha,alpha-trehalose def: "A glycolipid that is alpha,alpha-trehalose in which at least one of the hydroxy groups is acylated." [] synonym: "acyl trehalose" RELATED [ChEBI:] is_a: CHEBI:33563 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62546 name: monoacyl alpha,alpha-trehalose def: "A glycolipid that is alpha,alpha-trehalose in which one of the hydroxy groups is acylated." [] synonym: "monoacyl trehalose" RELATED [ChEBI:] synonym: "monoacyltrehalose" RELATED [ChEBI:] xref: CiteXplore:IND43941110 "Agricola citation" is_a: CHEBI:62545 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62547 name: polyacyl alpha,alpha-trehalose def: "A glycolipid that is alpha,alpha-trehalose in which at two or more of the hydroxy groups are acylated." [] xref: CiteXplore:19450894 "PubMed citation" xref: CiteXplore:19729090 "PubMed citation" xref: CiteXplore:17156119 "PubMed citation" is_a: CHEBI:62545 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62549 name: acyl alpha,alpha-trehalose derivative def: "A glycolipid that is an alpha,alpha-trehalose derivative in which at least one of the hydroxy groups is acylated." [] synonym: "acyl trehalose derivatives" RELATED [ChEBI:] synonym: "acyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:] synonym: "acyl trehalose derivative" RELATED [ChEBI:] is_a: CHEBI:33563 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62550 name: monoacyl alpha,alpha-trehalose derivative def: "A glycolipid that is an alpha,alpha-trehalose derivative in which one of the trehalose hydroxy groups is acylated." [] synonym: "monoacyltrehalose derivative" RELATED [ChEBI:] synonym: "monoacyltrehalose derivatives" RELATED [ChEBI:] synonym: "monoacyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:] is_a: CHEBI:62549 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62552 name: polyacyl alpha,alpha-trehalose derivative def: "A glycolipid that is an alpha,alpha-trehalose derivative in which two or more of the trehalose hydroxy groups are acylated." [] synonym: "polyacyltrehalose derivatives" RELATED [ChEBI:] synonym: "polyacyltrehalose derivative" RELATED [ChEBI:] synonym: "polyacyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:] is_a: CHEBI:62549 relationship: has_functional_parent CHEBI:16551 [Term] id: CHEBI:62570 name: 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid def: "A glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid." [] synonym: "3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhamnolipid R2" RELATED [ChEBI:] synonym: "2-Rrhdhd" RELATED [ChemIDplus:] synonym: "1-(carboxymethyl)octyl 3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoate" RELATED [ChEBI:] synonym: "3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoic acid, 1-(carboxymethyl)octyl ester" RELATED [ChEBI:] synonym: "Rhamnolipid 1" RELATED [ChemIDplus:] synonym: "C32H58O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCBUKWWQSZQDDI-SESCQDRSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2010080406 "Patent" xref: ChemIDplus:4348-76-9 "CAS Registry Number" xref: Reaxys:5842116 "Reaxys Registry Number" is_a: CHEBI:33563 relationship: has_role CHEBI:38828 is_a: CHEBI:27848 relationship: is_conjugate_acid_of CHEBI:62522 [Term] id: CHEBI:24385 name: glycoglycerolipid is_a: CHEBI:33563 [Term] id: CHEBI:24262 name: glucoglycerolipid is_a: CHEBI:24385 [Term] id: CHEBI:62876 name: LDW639 def: "unknown at present" [] xref: SUBMITTER:19759537 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:33694 name: biomacromolecule def: "A macromolecule formed by a living organism." [] synonym: "biopolymer" EXACT IUPAC_NAME [IUPAC:] synonym: "biopolymers" RELATED [ChEBI:] synonym: "Biopolymere" RELATED [ChEBI:] synonym: "biomacromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 is_a: CHEBI:50860 [Term] id: CHEBI:33695 name: information biomacromolecule synonym: "information biomacromolecules" RELATED [ChEBI:] synonym: "genetically encoded biomacromolecules" RELATED [ChEBI:] synonym: "information macromolecules" RELATED [ChEBI:] synonym: "information macromolecule" RELATED [ChEBI:] synonym: "information biopolymers" RELATED [ChEBI:] synonym: "genetically encoded biopolymers" RELATED [ChEBI:] is_a: CHEBI:33694 [Term] id: CHEBI:15986 name: polynucleotide alt_id: CHEBI:14859 alt_id: CHEBI:13672 alt_id: CHEBI:8312 synonym: "polynucleotides" RELATED [ChEBI:] synonym: "Polynucleotide" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00419 "KEGG COMPOUND" is_a: CHEBI:33695 relationship: has_part CHEBI:50319 is_a: CHEBI:61120 [Term] id: CHEBI:33696 name: nucleic acid def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid." [] synonym: "acido nucleico" RELATED [ChEBI:] synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "acide nucleique" RELATED [ChEBI:] synonym: "Nukleinsaeuren" RELATED [ChEBI:] synonym: "NA" RELATED [ChEBI:] synonym: "acides nucleiques" RELATED [ChEBI:] synonym: "Nukleinsaeure" RELATED [ChEBI:] synonym: "acidos nucleicos" RELATED [ChEBI:] relationship: has_part CHEBI:33791 is_a: CHEBI:15986 relationship: has_part CHEBI:50297 [Term] id: CHEBI:33697 name: ribonucleic acid def: "High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins." [] synonym: "ribose nucleic acid" RELATED [ChEBI:] synonym: "ribonucleic acid" EXACT [IUPAC:] synonym: "Ribonukleinsaeure" RELATED [ChEBI:] synonym: "RNS" RELATED [ChEBI:] synonym: "RNA" RELATED [IUPAC:] synonym: "yeast nucleic acid" RELATED [ChEBI:] synonym: "RNA" RELATED [UniProt:] synonym: "ribonucleic acids" RELATED [ChEBI:] synonym: "pentosenucleic acids" RELATED [ChemIDplus:] synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:63231-63-0 "CAS Registry Number" is_a: CHEBI:33696 relationship: has_part CHEBI:33792 relationship: has_part CHEBI:50299 [Term] id: CHEBI:17843 name: transfer RNA alt_id: CHEBI:15165 alt_id: CHEBI:15163 alt_id: CHEBI:15145 alt_id: CHEBI:10652 alt_id: CHEBI:15164 def: "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis." [] synonym: "RNA, transfer" RELATED [ChemIDplus:] synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "tRNA" RELATED [UniProt:] synonym: "tRNA" RELATED [KEGG COMPOUND:] synonym: "transfer RNA" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9014-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C00066 "KEGG COMPOUND" is_a: CHEBI:33697 [Term] id: CHEBI:29170 name: tRNA(Ala) alt_id: CHEBI:15166 alt_id: CHEBI:10672 synonym: "transfer RNA-Ala" RELATED [EMBL:] synonym: "alanine tRNA" RELATED [JCBN:] synonym: "tRNA(Ala)" EXACT [UniProt:] synonym: "tRNA(Ala)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01635 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:17732 name: Ala-tRNA(Ala) alt_id: CHEBI:6172 alt_id: CHEBI:13070 alt_id: CHEBI:13071 synonym: "L-Alanyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Alanyl-tRNA(Ala)" RELATED [KEGG COMPOUND:] synonym: "Ala-tRNA(Ala)" EXACT [UniProt:] synonym: "Ala-tRNA(Ala)" EXACT [CBN:] synonym: "C13H22NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00886 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29170 [Term] id: CHEBI:29171 name: tRNA(Arg) alt_id: CHEBI:15167 alt_id: CHEBI:10673 synonym: "transfer RNA-Arg" RELATED [EMBL:] synonym: "tRNA(Arg)" EXACT [UniProt:] synonym: "arginine tRNA" RELATED [CBN:] synonym: "tRNA(Arg)" EXACT [UniProt:] synonym: "tRNA(Arg)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01636 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:18366 name: Arg-tRNA(Arg) alt_id: CHEBI:13080 alt_id: CHEBI:13079 alt_id: CHEBI:6189 synonym: "Arg-tRNA(Arg)" EXACT [CBN:] synonym: "Arg-tRNA(Arg)" EXACT [UniProt:] synonym: "L-Arginyl-tRNA(Arg)" RELATED [KEGG COMPOUND:] synonym: "L-Arginyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "C21H33N9O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02163 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29171 [Term] id: CHEBI:15172 name: tRNA(Asx) synonym: "tRNA(Asx)" EXACT [UniProt:] is_a: CHEBI:17843 [Term] id: CHEBI:29172 name: tRNA(Asn) alt_id: CHEBI:15168 alt_id: CHEBI:10674 synonym: "asparagine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Asn" RELATED [EMBL:] synonym: "tRNA(Asn)" EXACT [UniProt:] synonym: "tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01637 "KEGG COMPOUND" is_a: CHEBI:15172 [Term] id: CHEBI:29265 name: Asn-tRNA(Asn) alt_id: CHEBI:13251 alt_id: CHEBI:6192 alt_id: CHEBI:13084 synonym: "Asn-tRNA(Asn)" EXACT [CBN:] synonym: "Asn-tRNA(Asn)" EXACT [UniProt:] synonym: "Asn-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "L-Asparaginyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] synonym: "C14H23N2O12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03402 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29172 [Term] id: CHEBI:29151 name: Asp-tRNA(Asn) alt_id: CHEBI:6195 alt_id: CHEBI:13252 synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [ChEBI:] synonym: "Asp-tRNA(Asn)" EXACT [CBN:] synonym: "Asp-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "L-Aspartyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06113 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29172 is_a: CHEBI:13253 [Term] id: CHEBI:29186 name: tRNA(Asp) alt_id: CHEBI:15169 alt_id: CHEBI:10675 synonym: "aspartic acid tRNA" RELATED [JCBN:] synonym: "transfer RNA-Asp" RELATED [EMBL:] synonym: "tRNA(Asp)" EXACT [UniProt:] synonym: "tRNA(Asp)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: PDB:3TRA "PDB" xref: KEGG COMPOUND:C01638 "KEGG COMPOUND" is_a: CHEBI:15172 [Term] id: CHEBI:29158 name: Asp-tRNA(Asp) alt_id: CHEBI:6196 alt_id: CHEBI:13088 synonym: "Asp-tRNA(Asp)" EXACT [CBN:] synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:] synonym: "L-Aspartyl-tRNA(Asp)" RELATED [KEGG COMPOUND:] synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02984 "KEGG COMPOUND" is_a: CHEBI:13253 relationship: has_functional_parent CHEBI:29186 [Term] id: CHEBI:13253 name: Asp-tRNA(Asx) synonym: "L-aspartyl-tRNA(Asx)" RELATED [ChEBI:] synonym: "L-aspartyl-tRNA(Asx)" RELATED [UniProt:] relationship: has_functional_parent CHEBI:15172 is_a: CHEBI:2651 [Term] id: CHEBI:29167 name: tRNA(Cys) alt_id: CHEBI:15173 alt_id: CHEBI:10678 synonym: "cysteine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Cys" RELATED [EMBL:] synonym: "tRNA(Cys)" EXACT [UniProt:] synonym: "tRNA(Cys)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01639 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29152 name: Cys-tRNA(Cys) alt_id: CHEBI:13096 alt_id: CHEBI:6208 synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:] synonym: "Cys-tRNA(Cys)" EXACT [CBN:] synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:] synonym: "L-Cysteinyl-tRNA(Cys)" RELATED [KEGG COMPOUND:] synonym: "C18H26N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03125 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29167 [Term] id: CHEBI:15176 name: tRNA(Glx) synonym: "tRNA(Glx)" EXACT [UniProt:] synonym: "RH" RELATED FORMULA [ChEBI:] is_a: CHEBI:17843 [Term] id: CHEBI:29168 name: tRNA(Gln) alt_id: CHEBI:15174 alt_id: CHEBI:10679 synonym: "glutamine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gln" RELATED [EMBL:] synonym: "tRNA(Gln)" EXACT [UniProt:] synonym: "tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01640 "KEGG COMPOUND" is_a: CHEBI:15176 [Term] id: CHEBI:29165 name: Glu-tRNA(Gln) alt_id: CHEBI:13345 alt_id: CHEBI:6231 synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:] synonym: "Glu-tRNA(Gln)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [ChEBI:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:] synonym: "Glu-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "L-Glutamyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06112 "KEGG COMPOUND" is_a: CHEBI:13346 relationship: has_functional_parent CHEBI:29168 [Term] id: CHEBI:29166 name: Gln-tRNA(Gln) alt_id: CHEBI:5433 alt_id: CHEBI:13344 alt_id: CHEBI:13112 synonym: "Gln-tRNA(Gln)" EXACT [CBN:] synonym: "Gln-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "Glutaminyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Glutaminyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] synonym: "Gln-tRNA(Gln)" EXACT [UniProt:] synonym: "C20H29N7O12PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02282 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29168 [Term] id: CHEBI:29175 name: tRNA(Glu) alt_id: CHEBI:10680 alt_id: CHEBI:15175 synonym: "transfer RNA-Glu" RELATED [EMBL:] synonym: "glutamic acid tRNA" RELATED [JCBN:] synonym: "tRNA(Glu)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Glu)" EXACT [UniProt:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01641 "KEGG COMPOUND" is_a: CHEBI:15176 [Term] id: CHEBI:29157 name: Glu-tRNA(Glu) alt_id: CHEBI:13114 alt_id: CHEBI:6232 synonym: "Glu-tRNA(Glu)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:] synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:] synonym: "L-Glutamyl-tRNA(Glu)" RELATED [KEGG COMPOUND:] synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02987 "KEGG COMPOUND" is_a: CHEBI:13346 relationship: has_functional_parent CHEBI:29175 [Term] id: CHEBI:13346 name: Glu-tRNA(Glx) synonym: "L-glutamyl-tRNA(Glx)" RELATED [ChEBI:] synonym: "L-glutamyl-tRNA(Glx)" RELATED [UniProt:] synonym: "Glu-tRNA(Glx)" EXACT [CBN:] synonym: "C5H8NO3R" RELATED FORMULA [ChEBI:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:15176 [Term] id: CHEBI:29176 name: tRNA(Gly) alt_id: CHEBI:10681 alt_id: CHEBI:15177 synonym: "glycine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gly" RELATED [EMBL:] synonym: "tRNA(Gly)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Gly)" EXACT [UniProt:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01642 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29156 name: Gly-tRNA(Gly) alt_id: CHEBI:5503 alt_id: CHEBI:14363 synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:] synonym: "Gly-tRNA(Gly)" EXACT [CBN:] synonym: "Glycyl-tRNA(Gly)" RELATED [KEGG COMPOUND:] synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:] synonym: "C12H20NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02412 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29176 [Term] id: CHEBI:29178 name: tRNA(His) alt_id: CHEBI:15178 alt_id: CHEBI:10682 synonym: "transfer RNA-His" RELATED [EMBL:] synonym: "histidine tRNA" RELATED [JCBN:] synonym: "tRNA(His)" EXACT [UniProt:] synonym: "tRNA(His)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01643 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29155 name: His-tRNA(His) alt_id: CHEBI:6243 alt_id: CHEBI:13120 synonym: "His-tRNA(His)" EXACT [CBN:] synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:] synonym: "L-Histidyl-tRNA(His)" RELATED [KEGG COMPOUND:] synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:] synonym: "C16H24N3O11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02988 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29178 [Term] id: CHEBI:29169 name: tRNA(Leu) alt_id: CHEBI:10684 alt_id: CHEBI:15180 synonym: "transfer RNA-Leu" RELATED [EMBL:] synonym: "leucine tRNA" RELATED [JCBN:] synonym: "tRNA(Leu)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Leu)" EXACT [UniProt:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01645 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16624 name: Leu-tRNA(Leu) alt_id: CHEBI:6262 alt_id: CHEBI:13133 alt_id: CHEBI:13134 synonym: "Leu-tRNA(Leu)" EXACT [CBN:] synonym: "L-Leucyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Leucyl-tRNA(Leu)" RELATED [KEGG COMPOUND:] synonym: "Leu-tRNA(Leu)" EXACT [UniProt:] synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02047 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29169 [Term] id: CHEBI:29185 name: tRNA(Lys) alt_id: CHEBI:10685 alt_id: CHEBI:15181 synonym: "lysine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Lys" RELATED [EMBL:] synonym: "tRNA(Lys)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Lys)" EXACT [UniProt:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01646 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16047 name: Lys-tRNA(Lys) alt_id: CHEBI:6267 alt_id: CHEBI:13137 alt_id: CHEBI:13138 synonym: "Lys-tRNA(Lys)" EXACT [CBN:] synonym: "L-lysyl-tRNA(Lys)" RELATED [UniProt:] synonym: "L-Lysyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Lysyl-tRNA(Lys)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01931 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29185 is_a: CHEBI:2651 [Term] id: CHEBI:29173 name: tRNA(Met) alt_id: CHEBI:10686 alt_id: CHEBI:15182 synonym: "methionine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Met" RELATED [EMBL:] synonym: "tRNA(Met)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Met)" EXACT [UniProt:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01647 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16635 name: Met-tRNA(Met) alt_id: CHEBI:13143 alt_id: CHEBI:6274 alt_id: CHEBI:13144 synonym: "Met-tRNA(Met)" EXACT [CBN:] synonym: "L-Methionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Methionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "Met-tRNA(Met)" EXACT [UniProt:] synonym: "C20H30N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02430 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29173 is_a: CHEBI:2651 [Term] id: CHEBI:9100 name: Sem-tRNA(Met) synonym: "Sem-tRNA(Met)" EXACT [JCBN:] synonym: "L-selenomethionyl-tRNA(Met)" RELATED [ChEBI:] synonym: "Selenomethionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "C20H30N6O11PSeR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05336 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29173 is_a: CHEBI:2651 [Term] id: CHEBI:29184 name: tRNA(Phe) alt_id: CHEBI:15183 alt_id: CHEBI:10687 synonym: "phenylalanine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Phe" RELATED [EMBL:] synonym: "tRNA(Phe)" EXACT [UniProt:] synonym: "tRNA(Phe)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: PDB:1EHZ "PDB" xref: KEGG COMPOUND:C01648 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29153 name: Phe-tRNA(Phe) alt_id: CHEBI:13152 alt_id: CHEBI:6283 synonym: "Phe-tRNA(Phe)" EXACT [CBN:] synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:] synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:] synonym: "L-Phenylalanyl-tRNA(Phe)" RELATED [KEGG COMPOUND:] synonym: "C19H26NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29184 is_a: CHEBI:2651 [Term] id: CHEBI:29177 name: tRNA(Pro) alt_id: CHEBI:10688 alt_id: CHEBI:15184 synonym: "proline tRNA" RELATED [JCBN:] synonym: "transfer RNA-Pro" RELATED [EMBL:] synonym: "tRNA(Pro)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Pro)" EXACT [UniProt:] synonym: "RH" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01649 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29154 name: Pro-tRNA(Pro) alt_id: CHEBI:13155 alt_id: CHEBI:6287 synonym: "Pro-tRNA(Pro)" EXACT [CBN:] synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:] synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:] synonym: "L-Prolyl-tRNA(Pro)" RELATED [KEGG COMPOUND:] synonym: "RC5H8NO" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02702 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29177 [Term] id: CHEBI:49171 name: Cys-tRNA(Pro) synonym: "L-cysteinyl-tRNA(Pro)" RELATED [UniProt:] synonym: "RC3H6NOS" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29177 is_a: CHEBI:2651 [Term] id: CHEBI:15185 name: tRNA(Pyl) synonym: "pyrrolysine tRNA" RELATED [JCBN:] synonym: "tRNA(Pyl)" EXACT [UniProt:] is_a: CHEBI:17843 [Term] id: CHEBI:13139 name: Lys-tRNA(Pyl) synonym: "Lys-tRNA(Pyl)" EXACT [JCBN:] synonym: "L-lysyl-tRNA(Pyl)" RELATED [UniProt:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:15185 [Term] id: CHEBI:29266 name: Pyl-tRNA(Pyl) synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [UniProt:] synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [ChEBI:] synonym: "Pyl-tRNA(Pyl)" EXACT [JCBN:] relationship: has_functional_parent CHEBI:15185 is_a: CHEBI:2651 [Term] id: CHEBI:29264 name: tRNA(Sec) is_a: CHEBI:17843 [Term] id: CHEBI:13170 name: Ser-tRNA(Sec) synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:] synonym: "Ser-tRNA(Sec)" EXACT [JCBN:] synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29264 [Term] id: CHEBI:48621 name: Sep-tRNA(Sec) synonym: "O-phospho-L-seryl-tRNA(Sec)" RELATED [UniProt:] synonym: "SerP-tRNA(Sec)" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:13170 is_a: CHEBI:2651 [Term] id: CHEBI:13166 name: Sec-tRNA(Sec) synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:] synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:] synonym: "Sec-tRNA(Sec)" EXACT [JCBN:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29264 [Term] id: CHEBI:29179 name: tRNA(Ser) alt_id: CHEBI:10689 alt_id: CHEBI:15186 synonym: "serine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ser" RELATED [EMBL:] synonym: "tRNA(Ser)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Ser)" EXACT [UniProt:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01650 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29162 name: Ser-tRNA(Ser) alt_id: CHEBI:13171 alt_id: CHEBI:6305 synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:] synonym: "Ser-tRNA(Ser)" EXACT [CBN:] synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:] synonym: "L-Seryl-tRNA(Ser)" RELATED [KEGG COMPOUND:] synonym: "C13H22NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02553 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29179 [Term] id: CHEBI:29180 name: tRNA(Thr) alt_id: CHEBI:15187 alt_id: CHEBI:10690 synonym: "transfer RNA-Thr" RELATED [EMBL:] synonym: "threonine tRNA" RELATED [JCBN:] synonym: "tRNA(Thr)" EXACT [UniProt:] synonym: "tRNA(Thr)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01651 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29163 name: Thr-tRNA(Thr) alt_id: CHEBI:13176 alt_id: CHEBI:6309 synonym: "Thr-tRNA(Thr)" EXACT [CBN:] synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:] synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:] synonym: "L-Threonyl-tRNA(Thr)" RELATED [KEGG COMPOUND:] synonym: "C14H24NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02992 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29180 [Term] id: CHEBI:29181 name: tRNA(Trp) alt_id: CHEBI:15188 alt_id: CHEBI:10691 synonym: "tryptophan tRNA" RELATED [EMBL:] synonym: "transfer RNA-Trp" RELATED [EMBL:] synonym: "tRNA(Trp)" EXACT [UniProt:] synonym: "tRNA(Trp)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01652 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29159 name: Trp-tRNA(Trp) alt_id: CHEBI:13179 alt_id: CHEBI:6312 synonym: "Trp-tRNA(Trp)" EXACT [CBN:] synonym: "L-tryptophyl-tRNA(Trp)" RELATED [UniProt:] synonym: "L-Tryptophanyl-tRNA(Trp)" RELATED [KEGG COMPOUND:] synonym: "C26H31N7O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03512 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29181 [Term] id: CHEBI:29182 name: tRNA(Tyr) alt_id: CHEBI:15189 alt_id: CHEBI:10692 synonym: "tyrosine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Tyr" RELATED [EMBL:] synonym: "tRNA(Tyr)" EXACT [UniProt:] synonym: "tRNA(Tyr)" EXACT [KEGG COMPOUND:] synonym: "RH" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00787 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29161 name: Tyr-tRNA(Tyr) alt_id: CHEBI:13185 alt_id: CHEBI:6318 synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "Tyr-tRNA(Tyr)" EXACT [CBN:] synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "L-Tyrosyl-tRNA(Tyr)" RELATED [KEGG COMPOUND:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02839 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29182 [Term] id: CHEBI:49170 name: D-Tyr-tRNA(Tyr) synonym: "D-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29182 is_a: CHEBI:2651 [Term] id: CHEBI:29183 name: tRNA(Val) alt_id: CHEBI:10694 alt_id: CHEBI:15191 synonym: "transfer RNA-Val" RELATED [EMBL:] synonym: "valine tRNA" RELATED [JCBN:] synonym: "tRNA(Val)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Val)" EXACT [UniProt:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01653 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29164 name: Val-tRNA(Val) alt_id: CHEBI:13187 alt_id: CHEBI:6322 synonym: "Val-tRNA(Val)" EXACT [CBN:] synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:] synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:] synonym: "L-Valyl-tRNA(Val)" RELATED [KEGG COMPOUND:] synonym: "C20H30N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02554 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29183 [Term] id: CHEBI:29174 name: tRNA(Ile) alt_id: CHEBI:15179 alt_id: CHEBI:10683 synonym: "transfer RNA-Ile" RELATED [EMBL:] synonym: "isoleucine tRNA" RELATED [JCBN:] synonym: "tRNA(Ile)" EXACT [UniProt:] synonym: "tRNA(Ile)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01644 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29160 name: Ile-tRNA(Ile) alt_id: CHEBI:13128 alt_id: CHEBI:6256 synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:] synonym: "Ile-tRNA(Ile)" EXACT [CBN:] synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:] synonym: "L-Isoleucyl-tRNA(Ile)" RELATED [KEGG COMPOUND:] synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03127 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29174 [Term] id: CHEBI:2651 name: alpha-aminoacyl-tRNA synonym: "Aminoacyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "C12H19NO11PR3(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17843 is_a: CHEBI:33697 [Term] id: CHEBI:13145 name: Met-tRNA(fMet) synonym: "Met-tRNA(fMet)" EXACT [CBN:] synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:] synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:33794 [Term] id: CHEBI:17119 name: fMet-tRNA(fMet) alt_id: CHEBI:7283 alt_id: CHEBI:12510 alt_id: CHEBI:12597 synonym: "N-formyl-L-methionyl-tRNA(fMet)" RELATED [ChEBI:] synonym: "N-Formylmethionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:] synonym: "fMet-tRNA(fMet)" EXACT [CBN:] synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:] xref: KEGG COMPOUND:C03294 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33794 is_a: CHEBI:2651 [Term] id: CHEBI:33794 name: tRNA(fMet) synonym: "formylmethionine tRNA" RELATED [ChEBI:] synonym: "transfer RNA-fMet" RELATED [EMBL:] is_a: CHEBI:17843 [Term] id: CHEBI:33699 name: messenger RNA def: "An RNA molecule that transfers the coding information for protein synthesis from the chromosomes to the ribosomes mRNA is formed from a DNA template by transcription. It may be a copy of a single gene or of several adjacent genes (polycistronic mRNA). On the ribosome, the sequence is converted into the programmed amino acid sequence through translation." [] synonym: "mRNA" RELATED [IUPAC:] synonym: "template RNA" RELATED [ChEBI:] synonym: "messenger RNA" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33697 [Term] id: CHEBI:17894 name: m(7)G(5')pppm(6)Am alt_id: CHEBI:10597 alt_id: CHEBI:14549 def: "mRNA containing an N(6),2'-O-dimethyladenosine cap." [] synonym: "m(7)G(5')pppm(6)A(m)" RELATED [ChEBI:] synonym: "m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)" RELATED [KEGG COMPOUND:] synonym: "m(7)G(5')pppm(6)Am" EXACT [UniProt:] synonym: "C28H42N10O23P4R(C5H8O6PR)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:670177 "PubMed citation" xref: MetaCyc:CPD-8629 "MetaCyc" xref: CiteXplore:196108 "PubMed citation" xref: CiteXplore:670176 "PubMed citation" xref: KEGG COMPOUND:C04833 "KEGG COMPOUND" is_a: CHEBI:33699 [Term] id: CHEBI:18111 name: ribosomal RNA alt_id: CHEBI:10636 alt_id: CHEBI:15010 def: "RNA molecules which are essential structural and functional components of ribosomes, the subcellular units responsible for protein synthesis." [] synonym: "ribosomal RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "rRNA" RELATED [KEGG COMPOUND:] synonym: "Ribosomal RNA" EXACT [KEGG COMPOUND:] synonym: "rRNA" RELATED [UniProt:] synonym: "C15H25O16P2R3" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:33697 [Term] id: CHEBI:16991 name: deoxyribonucleic acid alt_id: CHEBI:21123 alt_id: CHEBI:4291 alt_id: CHEBI:33698 alt_id: CHEBI:13302 def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." [] synonym: "deoxyribonucleic acids" RELATED [ChEBI:] synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI:] synonym: "DNS" RELATED [ChEBI:] synonym: "thymus nucleic acid" RELATED [ChEBI:] synonym: "DNAn" RELATED [KEGG COMPOUND:] synonym: "DNAn+1" RELATED [KEGG COMPOUND:] synonym: "Deoxyribonucleic acid" EXACT [KEGG COMPOUND:] synonym: "DNA" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)m" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n" RELATED [KEGG COMPOUND:] synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus:] synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "DNA" RELATED [IUPAC:] synonym: "DNA" RELATED [UniProt:] xref: ChemIDplus:9007-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C00039 "KEGG COMPOUND" xref: KEGG COMPOUND:9007-49-2 "CAS Registry Number" relationship: has_part CHEBI:50298 is_a: CHEBI:33696 relationship: has_part CHEBI:33793 [Term] id: CHEBI:4705 name: double-stranded DNA synonym: "Double-stranded DNA" EXACT [KEGG COMPOUND:] synonym: "C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00434 "KEGG COMPOUND" is_a: CHEBI:16991 [Term] id: CHEBI:9160 name: single-stranded DNA synonym: "Single-stranded DNA" EXACT [KEGG COMPOUND:] synonym: "C10H19O14P3R2(C5H8O5PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00271 "KEGG COMPOUND" is_a: CHEBI:16991 [Term] id: CHEBI:48010 name: locked nucleic acid def: "Nucleic acid polymers where the residues contain 'locked' deoxyribose units and are linked by phosphodiester bonds. The deoxyribose unit conformation is 'locked' by a 2'-C,4'-C-oxymethylene link." [] synonym: "locked nucleic acids" RELATED [ChEBI:] synonym: "locked nucleic acid" EXACT [ChEBI:] synonym: "LNA" RELATED [ChEBI:] is_a: CHEBI:33696 relationship: has_part CHEBI:48011 [Term] id: CHEBI:48015 name: glycol nucleic acid def: "Nucleic acid polymers where the residues have an acyclic three-carbon propylene glycol phosphodiester backbone." [] synonym: "GNA" RELATED [ChEBI:] synonym: "glycol nucleic acid" EXACT [ChEBI:] synonym: "glycerol nucleic acids" RELATED [ChEBI:] synonym: "glycol nucleic acids" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:48016 name: (R)-glycol nucleic acid def: "Glycol nucleic acids with an (R) chiral centre in the glycol backbone. They can be synthetically derived from (R)-(+)-glycidol." [] synonym: "(R)-glycol nucleic acid" EXACT [ChEBI:] synonym: "(R)-GNA" RELATED [ChEBI:] synonym: "(R)-glycol nucleic acids" RELATED [ChEBI:] synonym: "(R)-glycerol nucleic acids" RELATED [ChEBI:] is_a: CHEBI:48015 [Term] id: CHEBI:48017 name: (S)-glycol nucleic acid def: "Glycol nucleic acids with an (S) chiral centre in the glycol backbone. They can be synthetically derived from (S)-(+)-glycidol." [] synonym: "(S)-glycerol nucleic acids" RELATED [ChEBI:] synonym: "(S)-GNA" RELATED [ChEBI:] synonym: "(S)-glycol nucleic acids" RELATED [ChEBI:] synonym: "(S)-glycol nucleic acid" EXACT [ChEBI:] is_a: CHEBI:48015 [Term] id: CHEBI:48019 name: threose nucleic acid def: "Nucleic acids that have threose instead of ribose or deoxyribose in their sugar-phosphate backbones." [] synonym: "threose nucleic acid" EXACT [ChEBI:] synonym: "(L)-alpha-threofuranosyl nucleic acids" RELATED [ChEBI:] synonym: "TNA" RELATED [ChEBI:] synonym: "threose nucleic acids" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:48021 name: peptide nucleic acid def: "Nucleic acids where the sugar-phosphate backbone has been replaced by a neutral polyamide backbone such as N-(2-aminoethyl)glycine units." [] synonym: "PNA" RELATED [ChEBI:] synonym: "peptide nucleic acids" RELATED [ChEBI:] synonym: "peptide nucleic acid" EXACT [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:1359 name: 3'-phosphopolynucleotide alt_id: CHEBI:13196 def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid with a phosphate group at the 3'-end." [] synonym: "3'-phosphopolynucleotides" RELATED [ChEBI:] synonym: "3'-Phosphopolynucleotide" EXACT [KEGG COMPOUND:] synonym: "A 3'-phosphopolynucleotide" RELATED [UniProt:] synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03463 "KEGG COMPOUND" is_a: CHEBI:33696 [Term] id: CHEBI:63688 name: pp5'N(3'ppp5'N)n def: "A polynucleotide comprised of a 5'-diphosphonucleotide connected via a (3'->5') triphosphate-linkage to a chain of (3'->5') triphosphate-linked ribonucleotide residues. The number of nucleotide residues in the chain is between 1 and 8." [] synonym: "C10H17O22P5" RELATED FORMULA [ChEBI:] xref: SUBMITTER:12198172 "PubMed citation" is_a: CHEBI:15986 [Term] id: CHEBI:18154 name: polysaccharide alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A macromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] synonym: "glycans" RELATED [IUPAC:] synonym: "polisacaridos" RELATED [IUPAC:] synonym: "polisacarido" RELATED [ChEBI:] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykane" RELATED [ChEBI:] synonym: "Glykan" RELATED [ChEBI:] synonym: "Glycane" RELATED [ChEBI:] synonym: "polysaccharide" EXACT [UniProt:] synonym: "Glycan" RELATED [KEGG COMPOUND:] synonym: "Polysaccharide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00420 "KEGG COMPOUND" is_a: CHEBI:33694 is_a: CHEBI:63299 [Term] id: CHEBI:37164 name: homopolysaccharide def: "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'." [] synonym: "homopolysaccharides" RELATED [ChEBI:] synonym: "homopolysaccharide" EXACT IUPAC_NAME [IUPAC:] synonym: "homoglycan" RELATED [IUPAC:] is_a: CHEBI:18154 [Term] id: CHEBI:28808 name: mannan alt_id: CHEBI:6684 alt_id: CHEBI:25159 synonym: "mannan" EXACT IUPAC_NAME [IUPAC:] synonym: "mannans" RELATED [ChEBI:] synonym: "Mannoglycan" RELATED [KEGG COMPOUND:] synonym: "Mannan" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:52002-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C00464 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:59573 name: (1->2)-beta-D-mannan alt_id: CHEBI:61124 def: "A mannan consisting of repeating mannosyl units joined via beta-(1->2)-linkages." [] synonym: "(1->2)-beta-D-mannopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2)-beta-D-Manp-(1->)]n" RELATED [ChEBI:] synonym: "beta-1,2-Man" RELATED [SUBMITTER:] synonym: "C13H23O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:7582029 "PubMed citation" xref: SUBMITTER:12117941 "PubMed citation" xref: SUBMITTER:12435690 "PubMed citation" is_a: CHEBI:28808 [Term] id: CHEBI:61300 name: [6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n def: "A mannan consisting of repeating branched pentamannoside units joined via alpha-(1->6)-linkages." [] synonym: "[6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n" RELATED [ChEBI:] synonym: "[6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n" RELATED [IUPAC:] synonym: "[6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n" EXACT IUPAC_NAME [IUPAC:] synonym: "S. cerevisiae mnn mnn mutant mannan (fraction D1)" RELATED [ChEBI:] synonym: "C. kefyr mannan (fraction K)" RELATED [ChEBI:] synonym: "(C30H50O25)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" is_a: CHEBI:28808 [Term] id: CHEBI:61303 name: [6)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n def: "A mannan consisting of repeating branched nonamannoside units joined via alpha-(1->6)-linkages." [] synonym: "[6)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n" EXACT IUPAC_NAME [IUPAC:] synonym: "[6)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n" RELATED [IUPAC:] synonym: "S. cerevisiae wild mannan (fraction 1A)" RELATED [ChEBI:] synonym: "[6)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n" RELATED [ChEBI:] synonym: "(C54H90O45)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" is_a: CHEBI:28808 [Term] id: CHEBI:27857 name: (1->4)-beta-D-mannan alt_id: CHEBI:18928 alt_id: CHEBI:546 is_a: CHEBI:61266 is_a: CHEBI:28808 [Term] id: CHEBI:27912 name: (1->6)-alpha-D-mannan alt_id: CHEBI:18955 alt_id: CHEBI:556 def: "A mannan consisting of repeating D-mannosyl units joined via alpha-(1->6)-linkages." [] synonym: "S. cerevisiae mnn 2 mutant mannan (fraction A5)" RELATED [ChEBI:] synonym: "(1->6)-alpha-mannan" RELATED [ChEBI:] synonym: "(1->6)-alpha-D-mannopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Mannan" RELATED [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:8898075 "PubMed citation" xref: KEGG COMPOUND:C01654 "KEGG COMPOUND" is_a: CHEBI:28808 [Term] id: CHEBI:22590 name: arabinan synonym: "arabinans" RELATED [ChEBI:] is_a: CHEBI:37164 [Term] id: CHEBI:18944 name: (1->5)-arabinan is_a: CHEBI:22590 [Term] id: CHEBI:28535 name: (2->5)-arabinan alt_id: CHEBI:19366 alt_id: CHEBI:925 is_a: CHEBI:22590 [Term] id: CHEBI:28351 name: alpha-L-arabinan alt_id: CHEBI:10286 alt_id: CHEBI:22417 is_a: CHEBI:22590 [Term] id: CHEBI:37163 name: glucan alt_id: CHEBI:5392 alt_id: CHEBI:24255 def: "A polysaccharide composed of glucose residues." [] synonym: "glucans" RELATED [ChEBI:] synonym: "glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucan" EXACT [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01379 "KEGG COMPOUND" xref: ChemIDplus:9037-91-6 "CAS Registry Number" is_a: CHEBI:37164 [Term] id: CHEBI:28057 name: amylopectin alt_id: CHEBI:22538 alt_id: CHEBI:2693 def: "A polydisperse highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." [] synonym: "Amylopectin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9037-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00317 "KEGG COMPOUND" is_a: CHEBI:37163 [Term] id: CHEBI:28017 name: starch alt_id: CHEBI:26750 alt_id: CHEBI:26751 alt_id: CHEBI:9251 def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." [] synonym: "amidon" RELATED [ChEBI:] synonym: "Staerke" RELATED [ChEBI:] synonym: "amylum" RELATED [ChEBI:] synonym: "Starch" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9005-25-8 "CAS Registry Number" xref: KEGG COMPOUND:C00369 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-25-8 "CAS Registry Number" is_a: CHEBI:37163 relationship: has_part CHEBI:28057 relationship: has_part CHEBI:28102 [Term] id: CHEBI:28102 name: amylose alt_id: CHEBI:2694 alt_id: CHEBI:22539 def: "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage." [] synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "Amylose chain" RELATED [KEGG COMPOUND:] synonym: "Amylose" EXACT [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00718 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-82-7 "CAS Registry Number" xref: ChemIDplus:9005-82-7 "CAS Registry Number" is_a: CHEBI:37163 [Term] id: CHEBI:63300 name: osmoregulated periplasmic glucan def: "A branched glucan of 5 to 40 glucosyl residues found in the Gram-negative bacterial envelope. Can be substituted by non-sugar moieties, such as phosphoglycerol, phosphoethanolamine, phosphocholine, acetyl, succinyl and methylmalonyl. Osmoregulated periplasmic glucans show distinct structural diversity in their glucose backbones depending on the species they are produced by." [] synonym: "OPG" RELATED [ChEBI:] synonym: "OPGs" RELATED [SUBMITTER:] synonym: "periplasmic glucan" RELATED [ChEBI:] synonym: "periplasmic glucans" RELATED [SUBMITTER:] xref: SUBMITTER:20044947 "PubMed citation" is_a: CHEBI:37163 [Term] id: CHEBI:22385 name: alpha-D-glucan synonym: "alpha-D-glucans" RELATED [ChEBI:] is_a: CHEBI:37163 [Term] id: CHEBI:15444 name: (1->4)-alpha-D-glucan alt_id: CHEBI:18503 alt_id: CHEBI:10809 alt_id: CHEBI:138 def: "An alpha-D-glucan that has formula C18H32O16." [] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [IUBMB:] synonym: "4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n+1" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n-1" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [ChEBI:] synonym: "1,4-alpha-D-glucan" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "1,4-alpha-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-DZOUCCHMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00277 "KEGG COMPOUND" is_a: CHEBI:22385 [Term] id: CHEBI:28100 name: (1->3)-alpha-D-glucan alt_id: CHEBI:18909 alt_id: CHEBI:523 is_a: CHEBI:22385 [Term] id: CHEBI:27970 name: 1-(alpha-D-glucos-6-yl)-(1->4)-alpha-D-glucan alt_id: CHEBI:2237 alt_id: CHEBI:20695 is_a: CHEBI:22385 [Term] id: CHEBI:18269 name: (1->6)-alpha-D-glucan alt_id: CHEBI:4467 alt_id: CHEBI:23650 alt_id: CHEBI:10818 def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose units." [] synonym: "1,6-alpha-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "(1,6-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,6-alpha-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,6-alpha-D-glucosyl)n" RELATED [IUBMB:] synonym: "(C12H20O10)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00372 "KEGG COMPOUND" is_a: CHEBI:22385 [Term] id: CHEBI:52071 name: dextran def: "A (1->6)-alpha-D-glucan which has extra branching consisting of (1->2), (1->3) or (1->4) linkages." [] synonym: "dextrans" RELATED [ChEBI:] synonym: "Dextran 40" RELATED [ChemIDplus:] synonym: "Dextran 70" RELATED [ChemIDplus:] synonym: "dextranum" RELATED INN [ChemIDplus:] synonym: "dextran" RELATED INN [KEGG DRUG:] synonym: "dextrano" RELATED INN [ChemIDplus:] synonym: "(C12H20O10)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9004-54-0 "CAS Registry Number" xref: KEGG DRUG:D00060 "KEGG DRUG" xref: CiteXplore:8154046 "PubMed citation" is_a: CHEBI:18269 relationship: has_role CHEBI:50249 [Term] id: CHEBI:28778 name: alpha-D-glucosyl \{alpha-D-glucosyl-(1->4)\}n-alpha-D-glucopyranoside alt_id: CHEBI:19020 alt_id: CHEBI:690 is_a: CHEBI:22385 [Term] id: CHEBI:64622 name: reuteran def: "A soluble alpha-D-glucan with mainly alpha(1->4) glycosidic linkages but with also significant amounts of alpha(1->6) and alpha(1->4,6) linkages." [] xref: CiteXplore:18313039 "PubMed citation" xref: CiteXplore:16911522 "PubMed citation" xref: CiteXplore:15528655 "PubMed citation" xref: CiteXplore:22342455 "PubMed citation" xref: CiteXplore:19016850 "PubMed citation" xref: CiteXplore:16000808 "PubMed citation" xref: CiteXplore:15966745 "PubMed citation" xref: CiteXplore:15256553 "PubMed citation" xref: CiteXplore:21948833 "PubMed citation" is_a: CHEBI:22385 [Term] id: CHEBI:28793 name: beta-D-glucan alt_id: CHEBI:22793 alt_id: CHEBI:10394 synonym: "beta-D-glucans" RELATED [ChEBI:] synonym: "beta-Glucan" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucan" EXACT [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9041-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C00551 "KEGG COMPOUND" xref: KEGG COMPOUND:9041-22-9 "CAS Registry Number" is_a: CHEBI:37163 [Term] id: CHEBI:18504 name: (1->3,1->4)-beta-D-glucan alt_id: CHEBI:62773 def: "A beta-D-glucan of more than 20 D-glucose residues joined by beta-(1->3) and beta-(1->4) glycosidic linkages." [] synonym: "(1->3,1->4)-beta-D-glucans" RELATED [ChEBI:] synonym: "beta-1,3-1,4-glucan" RELATED [ChEBI:] is_a: CHEBI:28793 [Term] id: CHEBI:50653 name: schizophyllan def: "An extracellular polysaccharide produced by Schizophyllum commune, consisting of a 1,3-beta-D-glucan backbone with 1,6-beta-D-glucosyl side chains." [] synonym: "Schizophyllan" EXACT [KEGG GLYCAN:] synonym: "G4" RELATED [KEGG GLYCAN:] xref: KEGG GLYCAN:G00552 "KEGG GLYCAN" is_a: CHEBI:28793 [Term] id: CHEBI:53448 name: methyl cellulose def: "A (1->4)-beta-D-glucan compound formed by methylating cellulose through exposure to NaOH/CH3Cl." [] synonym: "Cellulose methylate" RELATED [ChemIDplus:] synonym: "methylcellulose" RELATED [SUBMITTER:] synonym: "Methylcellulose" RELATED INN [ChEBI:] synonym: "Cellulose methyl" RELATED [ChemIDplus:] synonym: "E461" RELATED [SUBMITTER:] synonym: "Methylcellulosum" RELATED INN [ChemIDplus:] synonym: "cellulose methyl ether" RELATED [SUBMITTER:] synonym: "methylated cellulose" RELATED [SUBMITTER:] synonym: "Metilcelulosa" RELATED INN [ChemIDplus:] synonym: "(C9H16O5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNAZSHAWQACDHT-XIYTZBAFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04996 "KEGG DRUG" xref: Beilstein:8189187 "Beilstein Registry Number" xref: Beilstein:11200258 "Beilstein Registry Number" xref: ChemIDplus:9004-67-5 "CAS Registry Number" xref: KEGG DRUG:9004-67-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:18246 is_a: CHEBI:28793 [Term] id: CHEBI:53498 name: triacetylcellulose def: "A (1->4)-beta-D-glucan compound formed by total acetylation of cellulose." [] synonym: "cellulose triacetate" RELATED [SUBMITTER:] synonym: "TAC" RELATED [SUBMITTER:] synonym: "InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLVGZFZQQXQNW-ADJNRHBOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8193428 "Beilstein Registry Number" xref: ChemIDplus:9012-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:9012-09-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:18246 is_a: CHEBI:28793 [Term] id: CHEBI:53325 name: nitrocellulose def: "A (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent." [] synonym: "Nitrocellulose" EXACT [ChemIDplus:] synonym: "Pyroxylin" RELATED INN [ChemIDplus:] synonym: "Cellulose nitrate" RELATED [ChemIDplus:] synonym: "Collodion" RELATED [ChemIDplus:] synonym: "Piroxilina" RELATED INN [ChemIDplus:] synonym: "Pyroxyline" RELATED INN [ChemIDplus:] synonym: "gun cotton" RELATED [ChEBI:] synonym: "Pyroxylinum" RELATED INN [ChemIDplus:] synonym: "Cellulose tetranitrate" RELATED [ChemIDplus:] synonym: "InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJWGYAHXMCUOOM-QHOUIDNNSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:9004-70-0 "CAS Registry Number" xref: ChemIDplus:9004-70-0 "CAS Registry Number" xref: Wikipedia:Nitrocellulose "Wikipedia" xref: Beilstein:8474559 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18246 relationship: has_role CHEBI:53337 is_a: CHEBI:28793 relationship: has_role CHEBI:63490 [Term] id: CHEBI:53324 name: 6-azido-6-deoxycellulose def: "A (1->4)-beta-D-glucan compound composed of repeating beta-(1->4)-linked 6-azido-6-deoxyglucose units." [] synonym: "(1->4)-6-azido-6-deoxy-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H9N3O5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H29N9O13/c19-25-22-1-4-7(28)8(29)12(33)17(37-4)40-15-6(3-24-27-21)38-18(13(34)10(15)31)39-14-5(2-23-26-20)36-16(35)11(32)9(14)30/h4-18,28-35H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZBNZOWCNPIKP-CSHPIKHBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10148389 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18246 is_a: CHEBI:28793 [Term] id: CHEBI:62319 name: beta-Glcp-(1->6)-\{beta-Glcp-(1->6)-\{[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]4-beta-Glcp def: "A beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues." [] synonym: "beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc" RELATED [ChEBI:] synonym: "beta-Glc-(1->6)-{beta-Glc-(1->6)-{[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]4-beta-Glc" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C102H172O86" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C102H172O86/c103-1-18-35(118)52(135)55(138)87(159-18)156-16-33-50(133)84(70(153)101(173-33)185-82-48(131)31(14-116)169-97(68(82)151)181-78-44(127)25(8-110)164-92(62(78)145)177-74-40(123)23(6-108)162-90(60(74)143)175-72-38(121)21(4-106)158-86(155)58(72)141)187-100-67(150)81(47(130)30(13-115)172-100)184-96-64(147)77(43(126)27(10-112)168-96)180-94-65(148)79(45(128)28(11-113)166-94)182-98-69(152)83(49(132)32(15-117)170-98)186-102-71(154)85(51(134)34(174-102)17-157-88-56(139)53(136)36(119)19(2-104)160-88)188-99-66(149)80(46(129)29(12-114)171-99)183-95-63(146)76(42(125)26(9-111)167-95)179-93-61(144)75(41(124)24(7-109)165-93)178-91-59(142)73(39(122)22(5-107)163-91)176-89-57(140)54(137)37(120)20(3-105)161-89/h18-155H,1-17H2/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUDUGALSJOXBHC-GJDRQSPBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20096763 "PubMed citation" is_a: CHEBI:28793 [Term] id: CHEBI:64034 name: (1->3,1->6)-beta-D-glucan def: "A beta-D-glucan of more than 20 D-glucose residues joined by beta-(1->3) and beta-(1->6) glycosidic linkages." [] synonym: "(1->3,1->6)-beta-D-glucans" RELATED [ChEBI:] is_a: CHEBI:28793 [Term] id: CHEBI:27517 name: (1->2)-beta-D-glucan alt_id: CHEBI:510 alt_id: CHEBI:18865 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1->2)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-OBEKGFCVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02490 "KEGG COMPOUND" is_a: CHEBI:28793 [Term] id: CHEBI:37671 name: (1->3)-beta-D-glucan alt_id: CHEBI:60750 alt_id: CHEBI:10802 alt_id: CHEBI:530 alt_id: CHEBI:10800 alt_id: CHEBI:18922 def: "A beta-D-glucan in which the glucose units are connected by (1->3) linkages." [] synonym: "zymosan" RELATED [ChEBI:] synonym: "callose" RELATED [ChEBI:] synonym: "(1->3)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "curdlan" RELATED [ChEBI:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [UniProt:] synonym: "1,3-beta-Glucan" RELATED [KEGG COMPOUND:] synonym: "1,3-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "(1,3-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "(1,3-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,3-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-AKJQSPAISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00965 "KEGG COMPOUND" is_a: CHEBI:28793 [Term] id: CHEBI:62312 name: [3)-beta-D-Glcp-(1->]15 def: "A (1->3)-beta-D-glucan consisting of 15 glucosyl residues linked in a linear sequence." [] synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "H(1,3-beta-D-glucosyl)15OH" RELATED [ChEBI:] synonym: "H[3)-beta-D-Glcp-(1->]15OH" RELATED [ChEBI:] synonym: "C90H152O76" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%15[C@@H](O)[C@H](O)O[C@H](CO)[C@H]%15O)[C@@H]%14O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C90H152O76/c91-1-16-31(106)46(121)47(122)77(139-16)154-63-33(108)18(3-93)141-79(49(63)124)156-65-35(110)20(5-95)143-81(51(65)126)158-67-37(112)22(7-97)145-83(53(67)128)160-69-39(114)24(9-99)147-85(55(69)130)162-71-41(116)26(11-101)149-87(57(71)132)164-73-43(118)28(13-103)151-89(59(73)134)166-75-45(120)30(15-105)152-90(61(75)136)165-74-44(119)29(14-104)150-88(60(74)135)163-72-42(117)27(12-102)148-86(58(72)133)161-70-40(115)25(10-100)146-84(56(70)131)159-68-38(113)23(8-98)144-82(54(68)129)157-66-36(111)21(6-96)142-80(52(66)127)155-64-34(109)19(4-94)140-78(50(64)125)153-62-32(107)17(2-92)138-76(137)48(62)123/h16-137H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMOYIPHFSKDIHY-TVHBZWARSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20096763 "PubMed citation" is_a: CHEBI:37671 [Term] id: CHEBI:27380 name: (1->6)-beta-D-glucan alt_id: CHEBI:560 alt_id: CHEBI:18950 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1->6)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-CFCQXFMMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02493 "KEGG COMPOUND" is_a: CHEBI:28793 [Term] id: CHEBI:18246 name: (1->4)-beta-D-glucan alt_id: CHEBI:3529 alt_id: CHEBI:10812 alt_id: CHEBI:23063 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1->4)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "Cellulose" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "1,4-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "Microcrystalline cellulose" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,4-beta-D-glucosyl)n" RELATED [IUBMB:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "(C6H10O6)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-CSHPIKHBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10481 "KEGG GLYCAN" xref: KEGG COMPOUND:9004-34-6 "CAS Registry Number" xref: KEGG COMPOUND:C00760 "KEGG COMPOUND" xref: ChemIDplus:9004-34-6 "CAS Registry Number" is_a: CHEBI:28793 [Term] id: CHEBI:30618 name: hydroxypropyl methylcellulose synonym: "Hypromellose" RELATED [ChemIDplus:] synonym: "2-Hydroxypropyl cellulose methyl ether" RELATED [ChemIDplus:] synonym: "Hydroxypropyl methylcellulose" EXACT [ChemIDplus:] synonym: "Cellulose hydroxypropyl methyl ether" RELATED [ChemIDplus:] synonym: "Cellulose, 2-hydroxypropyl methyl ether" RELATED [ChemIDplus:] xref: CiteXplore:21484484 "PubMed citation" xref: CiteXplore:21601274 "PubMed citation" xref: CiteXplore:21189014 "PubMed citation" xref: CiteXplore:21630280 "PubMed citation" xref: CiteXplore:21371540 "PubMed citation" xref: CiteXplore:21620938 "PubMed citation" xref: CiteXplore:21671634 "PubMed citation" xref: CiteXplore:21524894 "PubMed citation" xref: CiteXplore:21129466 "PubMed citation" xref: ChemIDplus:9004-65-3 "CAS Registry Number" xref: CiteXplore:20572054 "PubMed citation" xref: CiteXplore:21355105 "PubMed citation" xref: CiteXplore:17080419 "PubMed citation" xref: CiteXplore:21599870 "PubMed citation" xref: CiteXplore:21782381 "PubMed citation" xref: CiteXplore:21094229 "PubMed citation" relationship: has_functional_parent CHEBI:18246 is_a: CHEBI:18154 [Term] id: CHEBI:62967 name: amorphous cellulose def: "A (1->4)-beta-D-glucan (cellulose) in amorphous form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages." [] is_a: CHEBI:18246 [Term] id: CHEBI:62968 name: crystalline cellulose def: "A (1->4)-beta-D-glucan (cellulose) in crystalline form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages." [] is_a: CHEBI:18246 [Term] id: CHEBI:24384 name: glycogens is_a: CHEBI:37163 [Term] id: CHEBI:28087 name: glycogen alt_id: CHEBI:5466 alt_id: CHEBI:24379 def: "A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues." [] synonym: "animal starch" RELATED [ChemIDplus:] synonym: "liver starch" RELATED [ChemIDplus:] synonym: "Glycogen" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00182 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-79-2 "CAS Registry Number" xref: ChemIDplus:9005-79-2 "CAS Registry Number" is_a: CHEBI:24384 [Term] id: CHEBI:28720 name: glycogen (amylopectin chain)n alt_id: CHEBI:24380 alt_id: CHEBI:5467 is_a: CHEBI:24384 [Term] id: CHEBI:28141 name: glycogen (amylose chain)n alt_id: CHEBI:5468 alt_id: CHEBI:24381 is_a: CHEBI:24384 [Term] id: CHEBI:28704 name: glycogen (amylose chain)n-[(1->6)-amylose chain]4 alt_id: CHEBI:5469 alt_id: CHEBI:24382 is_a: CHEBI:24384 [Term] id: CHEBI:27927 name: glycogen (amylose chain)-(1->6)-alpha-D-glucose alt_id: CHEBI:24383 alt_id: CHEBI:5470 is_a: CHEBI:24384 [Term] id: CHEBI:26384 name: pullulans is_a: CHEBI:24384 [Term] id: CHEBI:27941 name: pullulan alt_id: CHEBI:8636 alt_id: CHEBI:26382 is_a: CHEBI:26384 [Term] id: CHEBI:26383 name: pullulanpyrazole is_a: CHEBI:26384 [Term] id: CHEBI:25541 name: nigerans is_a: CHEBI:37163 [Term] id: CHEBI:28899 name: nigeran alt_id: CHEBI:7568 alt_id: CHEBI:24254 is_a: CHEBI:25541 [Term] id: CHEBI:26362 name: pseudonigeran is_a: CHEBI:25541 [Term] id: CHEBI:18233 name: xyloglucan alt_id: CHEBI:10081 alt_id: CHEBI:27344 alt_id: CHEBI:15330 def: "A glucan that consists of a backbone of alpha-(1->4)-linked glucose residues, most of which are substituted with (1->6)-linked xylose side-chains." [] synonym: "Xyloglucan" EXACT [KEGG COMPOUND:] xref: Wikipedia:Xyloglucan "Wikipedia" xref: KEGG COMPOUND:C00807 "KEGG COMPOUND" is_a: CHEBI:61266 is_a: CHEBI:37163 [Term] id: CHEBI:22604 name: arabinoxyloglucan is_a: CHEBI:18233 [Term] id: CHEBI:24114 name: fucogalactoxyloglucan is_a: CHEBI:18233 [Term] id: CHEBI:23652 name: dextrins def: "Glucans produced by the hydrolysis of starch or glycogen. They are mixtures of polymers of D-glucose units linked by alpha(1->4) or alpha(1->6) glycosidic bonds." [] is_a: CHEBI:37163 [Term] id: CHEBI:3523 name: cellodextrin alt_id: CHEBI:23062 def: "A dextrin of varying length (two or more glucose monomers) resulting from cellulolysis, the breakdown of cellulose." [] synonym: "Cellodextrin" EXACT [KEGG COMPOUND:] synonym: "cellodextrins" RELATED [ChEBI:] xref: KEGG COMPOUND:C01898 "KEGG COMPOUND" is_a: CHEBI:50699 is_a: CHEBI:23652 [Term] id: CHEBI:23103 name: chitodextrin is_a: CHEBI:23652 [Term] id: CHEBI:28675 name: dextrin alt_id: CHEBI:23651 alt_id: CHEBI:4468 is_a: CHEBI:23652 [Term] id: CHEBI:28912 name: limit dextrin alt_id: CHEBI:6462 alt_id: CHEBI:25039 def: "Limit dextrin is the remaining polymer produced by enzymatic hydrolysis of amylopectine with an amylase." [] synonym: "limit dextrins" RELATED [ChEBI:] synonym: "Limit dextrin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02049 "KEGG COMPOUND" is_a: CHEBI:23652 [Term] id: CHEBI:28560 name: beta-limit dextrin alt_id: CHEBI:22847 alt_id: CHEBI:10430 def: "beta-Limit dextrin is the remaining polymer produced by enzymatic hydrolyse of amylopectine with beta amylase which cannot hydrolyse the alpha-1,6 bonds at branch points." [] synonym: "beta-Limit dextrin" EXACT [KEGG COMPOUND:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02762 "KEGG COMPOUND" is_a: CHEBI:28912 [Term] id: CHEBI:25140 name: maltodextrin is_a: CHEBI:23652 [Term] id: CHEBI:17623 name: cyclomaltodextrin alt_id: CHEBI:4020 alt_id: CHEBI:23488 alt_id: CHEBI:14056 is_a: CHEBI:25140 [Term] id: CHEBI:18398 name: linear maltodextrin alt_id: CHEBI:14514 alt_id: CHEBI:25139 alt_id: CHEBI:6666 is_a: CHEBI:25140 [Term] id: CHEBI:37165 name: galactan alt_id: CHEBI:5249 alt_id: CHEBI:24134 def: "Polysaccharides composed of galactose residues." [] synonym: "galactan" EXACT IUPAC_NAME [IUPAC:] synonym: "galactans" RELATED [ChEBI:] synonym: "Galactan" EXACT [KEGG COMPOUND:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:8154046 "PubMed citation" xref: KEGG COMPOUND:C05796 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:2511 name: agarose def: "A polysaccharide that has formula C24H38O19." [] synonym: "Agarose" EXACT [KEGG COMPOUND:] synonym: "(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "Sepharose" RELATED [ChemIDplus:] synonym: "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n" RELATED [IUBMB:] synonym: "C24H38O19" RELATED FORMULA [ChEBI:] synonym: "(C12H18O9)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJQHZNBUODTQTK-WKGBVCLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:9012-36-6 "CAS Registry Number" xref: ChemIDplus:9012-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C01399 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37165 is_a: CHEBI:18154 [Term] id: CHEBI:15446 name: [(1->4)-alpha-D-galacturonosyl]n alt_id: CHEBI:10805 alt_id: CHEBI:137 def: "A galactan that has formula C12H18O13(C6H8O6)n." [] synonym: "(1,4-alpha-D-galacturonosyl)n" RELATED [IUBMB:] synonym: "[(1->4)-alpha-D-galacturonosyl]n" EXACT [UniProt:] synonym: "(1,4-alpha-D-Galacturonosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "C12H18O13(C6H8O6)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCLHHZYHLXDRQG-XIDBBRFWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00470 "KEGG COMPOUND" xref: KEGG GLYCAN:G10506 "KEGG GLYCAN" is_a: CHEBI:37165 [Term] id: CHEBI:62776 name: (1->4)-beta-D-galactan def: "A galactan consisting of more than twenty galactose residues joined by beta-(1->4)-glycosidic linkages" [] synonym: "(1->4)-beta-galactan" RELATED [ChEBI:] synonym: "beta-galactan" RELATED [ChEBI:] synonym: "(1->4)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-SKJAFLLWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18519257 "PubMed citation" xref: CiteXplore:20382964 "PubMed citation" xref: CiteXplore:10792826 "PubMed citation" is_a: CHEBI:37165 [Term] id: CHEBI:18505 name: (1->3)-beta-D-galactopyranan is_a: CHEBI:37165 [Term] id: CHEBI:27569 name: arabinogalactan alt_id: CHEBI:2796 alt_id: CHEBI:22594 def: "A polysaccharide composed of repeating units of arabinosylgalactose." [] synonym: "D-Galacto-L-arabinan" RELATED [ChEBI:] synonym: "AG" RELATED [ChEBI:] synonym: "Galactoarabinan" RELATED [ChEBI:] synonym: "Arabinogalactan" EXACT [KEGG COMPOUND:] synonym: "Arabinogalactoglycan" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9036-66-2 "CAS Registry Number" xref: CiteXplore:12368438 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: KEGG COMPOUND:C00569 "KEGG COMPOUND" is_a: CHEBI:37165 [Term] id: CHEBI:22140 name: [arabino-(1->6)-galacto]-(1->3)-beta-D-galactan is_a: CHEBI:37165 [Term] id: CHEBI:37166 name: xylan alt_id: CHEBI:27335 alt_id: CHEBI:10077 def: "Polysaccharides composed of xylose residues." [] synonym: "xylan" EXACT IUPAC_NAME [IUPAC:] synonym: "xylans" RELATED [ChEBI:] synonym: "Xylan" EXACT [KEGG COMPOUND:] synonym: "(C5H7O4R)n.(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C00707 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:60938 name: glucuronoxylan def: "A xylan composed of a beta-(1->4)-linked D-xylose backbone substituted with glucuronic acid residues." [] synonym: "glucuronoxylans" RELATED [ChEBI:] is_a: CHEBI:37166 [Term] id: CHEBI:28302 name: glucuronoarabinoxylan alt_id: CHEBI:24299 alt_id: CHEBI:5426 is_a: CHEBI:60938 is_a: CHEBI:22603 [Term] id: CHEBI:18924 name: (1->3)-beta-D-xylan is_a: CHEBI:37166 [Term] id: CHEBI:15447 name: (1->4)-beta-D-xylan alt_id: CHEBI:10814 alt_id: CHEBI:547 alt_id: CHEBI:18941 def: "A xylan compound with beta-(1->4)-linkages between each xylose." [] synonym: "pentosan" RELATED [ChEBI:] synonym: "(1->4)-beta-D-xylopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4-beta-D-xylan)n" RELATED [UniProt:] synonym: "(1,4-beta-D-Xylan)n" RELATED [KEGG COMPOUND:] synonym: "1,4-beta-D-Xylan" RELATED [KEGG COMPOUND:] synonym: "1,4beta-D-xylan" RELATED [ChEBI:] synonym: "(1,4-beta-D-xylan)n" RELATED [ChEBI:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02352 "KEGG COMPOUND" xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" is_a: CHEBI:61266 is_a: CHEBI:37166 [Term] id: CHEBI:22603 name: arabinoxylans is_a: CHEBI:37166 [Term] id: CHEBI:28427 name: arabinoxylan alt_id: CHEBI:22602 alt_id: CHEBI:2797 def: "A member of the class of arabinoxylans that consists of a polymer chain of beta-(1->4)-linked D-xylopyranose units, many of which are 2- or 3-substituted, or 2,3-disubstituted by alpha-L-arabinofuranosyl residues." [] synonym: "Arabinoxylan" EXACT [KEGG COMPOUND:] synonym: "C40H64O32" RELATED FORMULA [ChEBI:] xref: CiteXplore:21615152 "PubMed citation" xref: CiteXplore:21535740 "PubMed citation" xref: CiteXplore:16659029 "PubMed citation" xref: KEGG COMPOUND:9040-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C01889 "KEGG COMPOUND" is_a: CHEBI:22603 [Term] id: CHEBI:24300 name: glucuronoarabinoxylans is_a: CHEBI:37166 [Term] id: CHEBI:23365 name: commelinoid glucuronoarabinoxylan is_a: CHEBI:24300 [Term] id: CHEBI:28796 name: fructan alt_id: CHEBI:24101 alt_id: CHEBI:6434 def: "Polysaccharides composed of fructose residues." [] synonym: "polyfructose" RELATED [ChemIDplus:] synonym: "fructans" RELATED [ChEBI:] synonym: "fructan" EXACT IUPAC_NAME [IUPAC:] synonym: "Levan" RELATED [KEGG COMPOUND:] synonym: "Fructan" EXACT [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9013-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C01355 "KEGG COMPOUND" xref: KEGG COMPOUND:9013-95-0 "CAS Registry Number" is_a: CHEBI:37164 [Term] id: CHEBI:29096 name: (1->2)-beta-D-fructan alt_id: CHEBI:18864 alt_id: CHEBI:18501 alt_id: CHEBI:10797 is_a: CHEBI:28796 [Term] id: CHEBI:29084 name: (2->1)-beta-D-fructan alt_id: CHEBI:10844 alt_id: CHEBI:19275 alt_id: CHEBI:18520 is_a: CHEBI:28796 [Term] id: CHEBI:15443 name: inulin alt_id: CHEBI:10845 alt_id: CHEBI:18519 alt_id: CHEBI:10799 alt_id: CHEBI:169 alt_id: CHEBI:24854 synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "Inulin" EXACT [KEGG COMPOUND:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9005-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C03323 "KEGG COMPOUND" xref: KEGG COMPOUND:9005-80-5 "CAS Registry Number" is_a: CHEBI:29084 [Term] id: CHEBI:16703 name: (2->6)-beta-D-fructan alt_id: CHEBI:171 alt_id: CHEBI:18522 alt_id: CHEBI:22762 alt_id: CHEBI:19387 alt_id: CHEBI:18524 alt_id: CHEBI:18527 alt_id: CHEBI:10847 alt_id: CHEBI:18525 alt_id: CHEBI:18526 alt_id: CHEBI:18523 alt_id: CHEBI:10369 alt_id: CHEBI:10848 def: "A fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units." [] synonym: "Polyfructose" RELATED [ChemIDplus:] synonym: "Levan" RELATED [ChemIDplus:] synonym: "(2->6)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,6-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "2,6-beta-D-Fructan" RELATED [KEGG COMPOUND:] synonym: "Levan n" RELATED [KEGG COMPOUND:] synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "beta-D-Levan" RELATED [KEGG COMPOUND:] synonym: "beta-D-Fructan" RELATED [KEGG COMPOUND:] synonym: "(2,6-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFTFOHBYVDOAMH-XNOIKFDKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:9013-95-0 "CAS Registry Number" xref: Beilstein:8194713 "Beilstein Registry Number" xref: KEGG COMPOUND:C06215 "KEGG COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:28796 [Term] id: CHEBI:53457 name: glucuronoxylomannan def: "A linear (1->3)-linked mannan polysaccharide substituted at the 2-O-positions by single residues of either xylose or glucuronic acid." [] synonym: "GXM" RELATED [ChEBI:] xref: CiteXplore:11145689 "PubMed citation" xref: ChemIDplus:76082-65-0 "CAS Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59231 name: PCM 2477 oligosaccharide def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2477." [] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)-[beta-D-galactopyranuronosyl-(1->7)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H119NO63" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDMSQBJBTLPLHL-KYJAOBSUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19880424 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59232 name: PCM 2476 oligosaccharide def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2476." [] synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:] synonym: "beta-D-galactopyranuronosyl-(1->7)-[alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H119NO63" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDMSQBJBTLPLHL-XLWDNPENSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19880424 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59339 name: Brucella sp. O-PS M-antigen def: "A polysaccharide antigen composed of a backbone of penta-(4,6-dideoxy-4-formamido-D-mannopyranose) repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "Brucella species O-PS M-antigen" RELATED [ChEBI:] synonym: "(C35H55N5O21)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59299 name: S. flexneri Y polysaccharide def: "A bacterial polysaccharide composed of a backbone of tetrasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "(C26H43NO17)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15186860 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59394 name: P. mirabilis O29 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "P. mirabilis O29 O-PS repeating unit" RELATED [ChEBI:] synonym: "[3)-beta-D-GalNAc-(1->4)-[alpha-D-GalNAc-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcA-(1->]n" RELATED [ChEBI:] synonym: "[3)-beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpA-(1->]n" RELATED [ChEBI:] synonym: "Proteus mirabilis O29 O-specific polysaccharide" RELATED [ChEBI:] synonym: "C30H47N3O21" RELATED FORMULA [ChEBI:] xref: CiteXplore:10456314 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59396 name: P. mirabilis O24 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "Proteus mirabilis O24 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->3)beta-D-GalpNAc-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpNAc(1->)]n" RELATED [ChEBI:] synonym: "[(->3)beta-D-GalNAc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcNAc(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O24 O-PS repeating unit" RELATED [ChEBI:] synonym: "(C30H49N3O21)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:10456314 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59397 name: P. mirabilis O43 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." [] synonym: "Proteus mirabilis O43 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalA-(1->3)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->4)-alpha-D-Glc(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O43 O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalpA-(1->3)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->4)-alpha-D-Glcp(1->)]n" RELATED [ChEBI:] synonym: "(C26H39NO23)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:7556207 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59401 name: S. flexneri serotype 5a O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "Shigella flexneri serotype 5a O-specific polysaccharide" RELATED [ChEBI:] synonym: "[2)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 5a O-PS repeating unit" RELATED [ChEBI:] synonym: "[2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:] synonym: "C32H53NO22" RELATED FORMULA [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59402 name: E. coli 180/C3 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "Escherichia coli 180/C3 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->2)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli 180/C3 O-PS repeating unit" RELATED [ChEBI:] synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59405 name: E. coli O5:K4:H4 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." [] synonym: "[(->4)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "Escherichia coli O5:K4:H4 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->4)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli O5:K4:H4 O-PS repeating unit" RELATED [ChEBI:] synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59406 name: E. coli O65:K-:H- O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear pentasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "[(->2)-beta-D-Quip3NAc-(1->4)-alpha-D-GalpAN-(1->4)-alpha-D-GalpNAc-(1->4)-beta-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli O65:K-:H- O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->2)-beta-D-Qui3NAc-(1->4)-alpha-D-GalAN-(1->4)-alpha-D-GalNAc-(1->4)-beta-D-GalA-(1->3)-alpha-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "Escherichia coli O65:K-:H- O-specific polysaccharide" RELATED [ChEBI:] synonym: "(C36H56N4O26)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59408 name: S. flexneri serotype 2a O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "Shigella flexneri serotype 2a O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 2a O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "(C32H53NO22)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59409 name: S. flexneri serotype 2b O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched hexasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "[(->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 2b O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "Shigella flexneri serotype 2b O-specific polysaccharide" RELATED [ChEBI:] synonym: "(C38H63NO27)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59417 name: P. mirabilis O6 O-specific polysaccharide def: "The capsular polysaccharide of Proteus mirabilis 06, strain ATCC 49565 consisting of a backbone of repeating trisaccharide units." [] synonym: "Proteus mirabilis O6 O-specific polysaccharide" RELATED [ChEBI:] synonym: "(->4)-[[alpha-D-GlcA-(1->3)]-alpha-L-FucNAc-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O6 O-PS repeating unit" RELATED [ChEBI:] synonym: "(->4)-[[alpha-D-GlcpA-(1->3)]-alpha-L-FucpNAc-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "(C20H31NO16)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:9525774 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59428 name: Legionella pneumophila O-specific polysaccharide def: "The alpha-(2->4)-interlinked homopolymer of 5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid. It is the O-specific chain of the lipolysaccharide from Legionella pneumophila serogroup 1." [] synonym: "[(->4)-5-acetamidino-7-acetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:] synonym: "Legionella pneumophila O-PS" RELATED [ChEBI:] synonym: "[(->4)-5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:] synonym: "(C15H22N2O9)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:7543861 "PubMed citation" xref: CiteXplore:8168511 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59520 name: N-glycan def: "The term used to refer to the carbohydrate portion of N-glycoproteins when attached to a nitrogen from asparagine or arginine side-chains." [] synonym: "N-glycans" RELATED [ChEBI:] is_a: CHEBI:18154 [Term] id: CHEBI:59579 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc def: "A branched undecasaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end)." [] synonym: "Man9(GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:] synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DINOPBPYOCMGGD-VEDJBHDQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00374 "KEGG GLYCAN" xref: CiteXplore:14527957 "PubMed citation" xref: Beilstein:4215262 "Beilstein Registry Number" is_a: CHEBI:25174 is_a: CHEBI:22485 is_a: CHEBI:59520 [Term] id: CHEBI:62692 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc def: "An eleven-membered branched mannooligosaccharide consisting of nine DD-mannosyl residues and two NN-acetylglucosamine residues (one at the reducing end)." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DINOPBPYOCMGGD-ZGFWTNSWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12829775 "PubMed citation" xref: CiteXplore:8581896 "PubMed citation" xref: CiteXplore:7954510 "PubMed citation" xref: CiteXplore:2429766 "PubMed citation" xref: Reaxys:5725640 "Reaxys Registry Number" is_a: CHEBI:22485 is_a: CHEBI:59579 [Term] id: CHEBI:64046 name: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched eleven-membered mannooligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end." [] synonym: "alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "(Glc)1 (GlcNAc)2 (Man)8" RELATED [KEGG GLYCAN:] synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-67-51(106)56(125-69-59(45(100)34(89)20(7-77)116-69)128-70-58(44(99)33(88)21(8-78)117-70)127-66-50(105)54(35(90)22(9-79)114-66)123-63-46(101)40(95)29(84)16(3-73)111-63)37(92)26(120-67)12-108-62-49(104)55(124-64-47(102)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-68-57(43(98)32(87)19(6-76)115-68)126-65-48(103)42(97)31(86)18(5-75)113-65/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQZBGKSCXNQJHJ-JWHRVPBYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01831 "KEGG GLYCAN" is_a: CHEBI:22485 is_a: CHEBI:25174 is_a: CHEBI:59520 [Term] id: CHEBI:64048 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched ten-membered mannooligosaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end." [] synonym: "alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "(GlcNAc)2 (Man)8" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H108N2O51" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)11-99-57-46(96)50(113-58-43(93)37(87)27(77)15(3-67)102-58)33(83)23(109-57)12-100-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58-,59-,60-,61+,62+,63-,64-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSKIPPQETUTOMW-IVHDRXEDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12361949 "PubMed citation" xref: CiteXplore:7954510 "PubMed citation" xref: KEGG GLYCAN:G00272 "KEGG GLYCAN" xref: Reaxys:5442945 "Reaxys Registry Number" xref: CiteXplore:8194071 "PubMed citation" xref: CiteXplore:11415447 "PubMed citation" is_a: CHEBI:59520 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:64052 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched ten-membered mannooligosaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end." [] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "(GlcNAc)2 (Man)8" RELATED [ChEBI:] synonym: "alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "C64H108N2O51" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)12-100-58-46(96)50(33(83)23(109-58)11-99-57-43(93)37(87)27(77)15(3-67)102-57)113-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58+,59-,60-,61+,62-,63-,64-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRZADIKAMHTAGW-YGRQLCRJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7954510 "PubMed citation" xref: CiteXplore:11676012 "PubMed citation" xref: KEGG GLYCAN:G00421 "KEGG GLYCAN" is_a: CHEBI:59520 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:59521 name: O-glycan def: "The term used to refer to the carbohydrate portion of O-glycoproteins when attached to the hydroxyl oxygen of serine, threonine, hydroxylysine or hydroxyproline side-chains." [] synonym: "O-glycans" RELATED [ChEBI:] is_a: CHEBI:18154 [Term] id: CHEBI:64637 name: O-polysaccharide alt_id: CHEBI:59542 def: "A repetitive glycan polysaccharide contained within a lipopolysaccharide (LPS). The O-antigen is attached to the core oligosaccharide, and comprises the outermost domain of the LPS molecule." [] synonym: "O polysaccharide" RELATED [ChEBI:] synonym: "O antigen" RELATED [SUBMITTER:] synonym: "O-polysaccharides" RELATED [ChEBI:] is_a: CHEBI:18154 [Term] id: CHEBI:59342 name: Brucella sp. O-PS A-antigen def: "An aminoglycan composed of repeating 4,6-dideoxy-4-formamido-D-mannopyranose units joined by alpha-(1->2)-linkages." [] synonym: "poly[alpha-(1->2)-4,6-dideoxy-4-formamido-D-mannopyranose]" RELATED [ChEBI:] synonym: "Brucella species O-PS A-antigen" RELATED [ChEBI:] synonym: "C15H25N2O8" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:22506 relationship: has_role CHEBI:59132 is_a: CHEBI:64637 [Term] id: CHEBI:59866 name: P. aeruginosa serotype O11 O-specific polysaccharide def: "A polysaccharide epitope composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages. The O-polysaccharide portion of the lipopolysaccharide from Pseudomonas aeruginosa serotype O11." [] synonym: "Pseudomonas aeruginosa serotype O11 O-specific polysaccharide" RELATED [ChEBI:] synonym: "Pseudomonas aeruginosa serotype O11 O-PS repeating unit" RELATED [ChEBI:] synonym: "P. aeruginosa serotype O11 O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->3)-alpha-L-FucpNAc-(1->3)-beta-D-FucpNAc-(1->2)-beta-D-Glcp-(1->)]n" RELATED [ChEBI:] synonym: "[(->3)-alpha-L-N-acetylfucosaminyl(1->3)-beta-D-N-acetylfucosaminyl-(1->2)-beta-D-glucopyranosyl-(1->)]n" RELATED [ChEBI:] synonym: "[(->3)-alpha-L-FucNAc-(1->3)-beta-D-FucNAc-(1->2)-beta-D-Glc-(1->)]n" RELATED [ChEBI:] synonym: "C22H36N2O13" RELATED FORMULA [ChEBI:] xref: CiteXplore:7522126 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:64637 [Term] id: CHEBI:59856 name: P. aeruginosa immunotype 3 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages. The O-specific side chain of Pseudomonas aeruginosa immunotype 3 lipopolysaccharide." [] synonym: "[(->4)-beta-3-acetamidino-2-acetamido-2,3-dideoxy-D-mannuronosyl-(1->4)-alpha-2,3-diacetamido-2,3-dideoxy-L-guluronosyl-(1->3)-beta-N-acetyl-D-fucosaminyl-(1->)]n" RELATED [ChEBI:] synonym: "P. aeruginosa immunotype 3 O-PS repeating unit" RELATED [ChEBI:] synonym: "Pseudomonas aeruginosa immunotype 3 O-PS repeating unit" RELATED [ChEBI:] synonym: "Pseudomonas aeruginosa immunotype 3 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->4)-beta-D-ManNAc3AmA-(1->4)-alpha-L-GulN2Ac2A-(1->3)-beta-D-FucNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->4)-beta-D-ManpNAc3AmA-(1->4)-alpha-L-GulpN2Ac2A-(1->3)-beta-D-FucpNAc-(1->)]n" RELATED [ChEBI:] synonym: "C28H42N6O15" RELATED FORMULA [ChEBI:] xref: CiteXplore:2429671 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:64637 [Term] id: CHEBI:59419 name: P. mirabilis O23 O-deacetylated O-specific polysaccharide def: "The O-deacetylated polysaccharide antigen from P. mirabilis O23 consisting of a backbone of linear tetrasaccharide repeating units that are joined head-to-tail via alpha-(1->4)-linkages." [] synonym: "P. mirabilis O23 O-deacetylated O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalpA-(1->3)-beta-D-GlcpNAc-(1->2)-beta-D-GalpA-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "Proteus mirabilis O23 O-deacetylated O-specific polysaccharide" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalA-(1->3)-beta-D-GlcNAc-(1->2)-beta-D-GalA-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "C28H42N2O22" RELATED FORMULA [ChEBI:] xref: CiteXplore:9525774 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:64637 [Term] id: CHEBI:59581 name: [3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3 alt_id: CHEBI:60450 def: "A branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "[(3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]3" RELATED [ChEBI:] synonym: "[3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3" RELATED [ChEBI:] synonym: "[->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "S. thymurium SH 4809 O-PS dodecasaccharide" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "[->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3" RELATED [ChEBI:] synonym: "C72H122O52" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFXNOCSXWWUDNH-XYTHNONWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" xref: CiteXplore:10640784 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:59850 name: A. haemolyticus strain 57 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via alpha-(1->3)-linkages. The O-polysaccharide of the lipopolysaccharide from Acinetobacter haemolyticus strain 57." [] synonym: "[(->3)-alpha-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n" RELATED [ChEBI:] synonym: "Acinetobacter haemolyticus strain 57 O-PS repeating unit" RELATED [ChEBI:] synonym: "A. haemolyticus strain 57 O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->3)-alpha-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n" RELATED [ChEBI:] synonym: "C28H41N3O18" RELATED FORMULA [ChEBI:] xref: CiteXplore:10406970 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59855 name: A. haemolyticus strain 61 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->3)-linkages. The O-polysaccharide of the lipopolysaccharide from Acinetobacter haemolyticus strain 61." [] synonym: "A. haemolyticus strain 61 O-PS repeating unit" RELATED [ChEBI:] synonym: "Acinetobacter haemolyticus strain 61 O-PS repeating unit" RELATED [ChEBI:] synonym: "[(->3)-beta-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n" RELATED [ChEBI:] synonym: "[(->3)-beta-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n" RELATED [ChEBI:] synonym: "C28H41N3O18" RELATED FORMULA [ChEBI:] xref: CiteXplore:10406970 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60432 name: P. stuartii O33 O-specific polysaccharide def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via beta-(1->6)-linkages." [] synonym: "[6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-D-Asp)-(1->]n" RELATED [ChEBI:] synonym: "P. stuartii O33 O-PS" RELATED [ChEBI:] synonym: "Providencia stuartii O33 O-specific polysaccharide" RELATED [ChEBI:] synonym: "[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-D-Asp)-(1->]n" RELATED [ChEBI:] synonym: "(C34H52N4O23)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15145457 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:60434 name: S. Pullorum strain 77 O-specific polysaccharide def: "A polysaccharide composed of a backbone of branched pentasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "S. Pullorum strain 77 O-PS" RELATED [ChEBI:] synonym: "[->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-D-Galp-(1->]n" RELATED [ChEBI:] synonym: "[->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-D-Gal-(1->]n" RELATED [ChEBI:] synonym: "Salmonella Pullorum strain 77 O-specific polysaccharide" RELATED [ChEBI:] synonym: "(C30H50O23)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:17855026 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:60438 name: [2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n def: "A polysaccharide composed of a backbone of linear trisaccharide repeating units that are joined to each other via alpha-(1->2)-linkages; corresponds to the O repeating unit of Salmonella serogroup E." [] synonym: "[2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n" RELATED [ChEBI:] synonym: "[->2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n" RELATED [ChEBI:] synonym: "[->2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n" RELATED [ChEBI:] synonym: "(C18H30O14)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:7511532 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:60498 name: [3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap-(1->]n def: "A polysaccharide composed of a backbone of beta-D-GlcNAc-(1->4)-L-Rha repeating units that are joined to each other via alpha-(1->3)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 3 and 15." [] synonym: "[3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha-(1->]n" RELATED [ChEBI:] synonym: "C14H23NO10" RELATED FORMULA [ChEBI:] xref: CiteXplore:8418039 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60499 name: [4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->]n def: "A polysaccharide composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 1, 6 and 9." [] synonym: "[4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->]n" RELATED [ChEBI:] synonym: "C20H33NO16" RELATED FORMULA [ChEBI:] xref: CiteXplore:8418039 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60500 name: [4)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->]n def: "A polysaccharide composed of a backbone of alpha-galactopyranosyl-(1->3)-galactofuranosyl repeating units that are joined to each other via beta-(1->4)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 4 and 10." [] synonym: "[4)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->]n" RELATED [ChEBI:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] is_a: CHEBI:18154 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60760 name: P. stuartii O4 O-specific polysaccharide def: "A polysaccharide antigen from Providencia stuartii composed of a backbone of branched tetrasaccharide repeating units comprised of alternating beta-D-galactose and N-acetylglucosamine residues joined to each other via beta-(1->3)- or -(1->6)-linkages, with an N-acetyl-L-asparaginyl-alpha-D-quinovosyl side-chain attached by a (1->6)-linkage to one of the galactosyl residues." [] synonym: "[6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Quip4N(Ac-L-Asp)-(1->6)]-beta-D-Galp-(1->6)-beta-D-GlcpNAc-(->]n" RELATED [JCBN:] xref: CiteXplore:15145457 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60963 name: colanic acid def: "A polyanionic heteropolysaccharide containing a repeat unit with D-glucose, L-fucose, D-galactose, and D-glucuronic acid sugars that are non-stoichiometrically decorated with O-acetyl and pyruvate side-chains" [] synonym: "M-antigen" RELATED [SUBMITTER:] xref: SUBMITTER:CPD0-1099 "MetaCyc" xref: SUBMITTER:8759852 "PubMed citation" xref: SUBMITTER:17227761 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:61002 name: [6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-L-Asp)-(1->]n def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via beta-(1->6)-linkages." [] synonym: "[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-L-Asp)-(1->]n" RELATED [ChEBI:] synonym: "(C34H52N4O23)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15145457 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:16966 name: heteroglycan alt_id: CHEBI:14394 alt_id: CHEBI:5688 alt_id: CHEBI:24534 def: "A polysaccharide composed of two or more different types of monosaccharides," [] synonym: "heteroglycans" RELATED [ChEBI:] synonym: "Heteropolysaccharide" RELATED [KEGG COMPOUND:] synonym: "Heteroglycan" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01923 "KEGG COMPOUND" is_a: CHEBI:18154 [Term] id: CHEBI:61298 name: D-glucose- and/or D-galactose-substituted mannan def: "A heteroglycan in which a backbone composed of D-mannose units is substituted with D-glucose and/or D-galactose units." [] synonym: "D-glucose- and/or D-galactose-substituted mannans" RELATED [ChEBI:] synonym: "substituted mannan" RELATED [ChEBI:] synonym: "substituted mannans" RELATED [ChEBI:] is_a: CHEBI:16966 [Term] id: CHEBI:17020 name: glucomannan alt_id: CHEBI:283 alt_id: CHEBI:18834 alt_id: CHEBI:11105 alt_id: CHEBI:24263 alt_id: CHEBI:11106 alt_id: CHEBI:5410 def: "A heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain." [] synonym: "(Glucomannan)n+1" RELATED [KEGG COMPOUND:] synonym: "(Glucomannan)n" RELATED [KEGG COMPOUND:] synonym: "Glucomannoglycan" RELATED [KEGG COMPOUND:] synonym: "Glucomannan" EXACT [KEGG COMPOUND:] xref: CiteXplore:2840365 "PubMed citation" xref: CiteXplore:7872224 "PubMed citation" xref: ChemIDplus:76081-94-2 "CAS Registry Number" xref: KEGG GLYCAN:G11598 "KEGG GLYCAN" xref: CiteXplore:8365697 "PubMed citation" xref: CiteXplore:14983741 "PubMed citation" xref: CiteXplore:9742462 "PubMed citation" xref: CiteXplore:6096282 "PubMed citation" xref: CiteXplore:19108925 "PubMed citation" xref: CiteXplore:12356785 "PubMed citation" xref: CiteXplore:12569112 "PubMed citation" xref: Reaxys:8188346 "Reaxys Registry Number" xref: Reaxys:11315759 "Reaxys Registry Number" xref: KEGG COMPOUND:C02101 "KEGG COMPOUND" xref: KEGG COMPOUND:C01810 "KEGG COMPOUND" relationship: has_role CHEBI:50733 is_a: CHEBI:61298 [Term] id: CHEBI:24144 name: galactoglucomannan def: "A heteroglycan that consists of a backbone of randomly distributed (1->4)-linked mannose and glucose units with (1->6)-linked galactose units attached to mannose units." [] xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:61298 [Term] id: CHEBI:27680 name: galactomannan alt_id: CHEBI:24146 alt_id: CHEBI:5255 def: "A heteroglycan consisting of a mannan backbone with galactose side groups." [] xref: CiteXplore:2426444 "PubMed citation" xref: CiteXplore:1375195 "PubMed citation" is_a: CHEBI:61298 [Term] id: CHEBI:17548 name: alginic acid alt_id: CHEBI:271 alt_id: CHEBI:18823 alt_id: CHEBI:11097 alt_id: CHEBI:22308 def: "A copolymer macromolecule composed of alternating 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues." [] synonym: "Norgine" RELATED [ChemIDplus:] synonym: "(Alginate)n+1" RELATED [KEGG COMPOUND:] synonym: "Alginic acid" EXACT [KEGG COMPOUND:] synonym: "Alginate" RELATED [KEGG COMPOUND:] synonym: "(Alginate)n" RELATED [KEGG COMPOUND:] synonym: "(alginate)n" RELATED [UniProt:] synonym: "(C12H16O13)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9005-32-7 "CAS Registry Number" xref: KEGG DRUG:9005-32-7 "CAS Registry Number" xref: Beilstein:8192143 "Beilstein Registry Number" xref: KEGG DRUG:D02324 "KEGG DRUG" xref: KEGG COMPOUND:9005-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C01768 "KEGG COMPOUND" relationship: has_role CHEBI:50248 is_a: CHEBI:53310 relationship: is_conjugate_acid_of CHEBI:58187 is_a: CHEBI:16966 [Term] id: CHEBI:61266 name: hemicellulose def: "Hemicelluloses are polysaccharides in plant cell walls that have beta-(1->4)-linked backbones with an equatorial configuration. Hemicelluloses include xyloglucans, xylans, mannans and glucomannans, and beta-(1->3,1->4)-glucans." [] synonym: "hemicelluloses" RELATED [ChEBI:] xref: SUBMITTER:20192742 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61598 name: [3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n def: "A polysaccharide composed of a backbone of alpha-D-fucosyl (1->2)-beta-L-rhamnosyl repeating units that are joined to each other via (1->3)-linkages." [] synonym: "[3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "[->3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "[->3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n" RELATED [ChEBI:] synonym: "[->3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "[->3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n" RELATED [ChEBI:] synonym: "(C12H20O8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:2476394 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:61650 name: [3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n def: "A polysaccharide composed of a backbone of beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl repeating units that are joined to each other via (1->3)-linkages." [] synonym: "type 1 polysaccharide" RELATED [ChEBI:] synonym: "[->3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n" RELATED [ChEBI:] synonym: "type 1 capsular polysaccharide" RELATED [ChEBI:] synonym: "(C18H28N2O14)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:3624879 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61776 name: \{6)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->\}n def: "A polysaccharide composed of a backbone of repeating beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl that are joined via (1->6)-linkages between the glucosyl and N-acetylglucosaminyl residues." [] synonym: "{6)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:] synonym: "{6)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->}n" RELATED [ChEBI:] synonym: "C26H43NO20" RELATED FORMULA [ChEBI:] xref: CiteXplore:1500160 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61780 name: \{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." [] synonym: "{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:] synonym: "{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:] synonym: "S. pneumoniae type V capsular polysaccharide" RELATED [ChEBI:] synonym: "C49H80N2O38" RELATED FORMULA [ChEBI:] xref: CiteXplore:2016287 "PubMed citation" xref: CiteXplore:18378894 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61795 name: [9)-alpha-Neu5Ac-(2->]n def: "A polysaccharide comprised of repeating sialyl residues, linked (2->9)." [] synonym: "[9)-alpha-Neup5Ac-(2->]n" RELATED [IUPAC:] synonym: "[9)-alpha-NeuNAC-(2->]n" RELATED [ChEBI:] synonym: "C11H17NO8" RELATED FORMULA [ChEBI:] xref: CiteXplore:15155652 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61801 name: [9)-alpha-Neu5,7,8Ac3-(2->]n def: "A polysaccharide comprised of repeating 7,8-di-O-acetylsialyl residues, linked (2->9)." [] synonym: "poly[5-acetamido-7,8-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "[9)-alpha-Neup5,7,8-Ac3-(2->]n" RELATED [IUPAC:] synonym: "C15H21NO10" RELATED FORMULA [ChEBI:] xref: CiteXplore:15155652 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61821 name: [8)-alpha-Neu5Ac-(2->9)-alpha-Neu5Ac-(2->]n alt_id: CHEBI:61802 def: "A polysaccharide composed of repeating sialyl residues connected by alternating (2->8) and (2->9) linkages." [] synonym: "8)-alpha-NAC-(2->9)-alpha-NeuNAC-(2->" RELATED [ChEBI:] synonym: "(C22H34N2O16)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15155652 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61840 name: \{4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating [beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." [] synonym: "{4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:] synonym: "{4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:] synonym: "Desialylated S. pneumoniae type V capsular polysaccharide" RELATED [ChEBI:] synonym: "C40H69NO30" RELATED FORMULA [ChEBI:] xref: CiteXplore:18378894 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61843 name: \{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." [] synonym: "{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:] synonym: "S. pneumoniae type VII capsular polysaccharide" RELATED [ChEBI:] synonym: "{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:] synonym: "C45H76N2O33" RELATED FORMULA [ChEBI:] xref: CiteXplore:18378894 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:61845 name: [8)-alpha-Neu5Ac-(2->]14 def: "A polysaccharide consisting of fourteen alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages." [] synonym: "[alpha-Neu5Ac-(2->8)]14" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac" RELATED [ChEBI:] synonym: "C154H240N14O113" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C154H240N14O113/c1-43(183)155-85-57(197)15-141(254,127(226)227)268-114(85)100(213)72(30-170)255-143(129(230)231)17-59(199)87(157-45(3)185)116(270-143)102(215)74(32-172)257-145(131(234)235)19-61(201)89(159-47(5)187)118(272-145)104(217)76(34-174)259-147(133(238)239)21-63(203)91(161-49(7)189)120(274-147)106(219)78(36-176)261-149(135(242)243)23-65(205)93(163-51(9)191)122(276-149)108(221)80(38-178)263-151(137(246)247)25-67(207)95(165-53(11)193)124(278-151)110(223)82(40-180)265-153(139(250)251)27-69(209)97(167-55(13)195)126(280-153)112(225)84(42-182)267-154(140(252)253)28-70(210)98(168-56(14)196)125(281-154)111(224)83(41-181)266-152(138(248)249)26-68(208)96(166-54(12)194)123(279-152)109(222)81(39-179)264-150(136(244)245)24-66(206)94(164-52(10)192)121(277-150)107(220)79(37-177)262-148(134(240)241)22-64(204)92(162-50(8)190)119(275-148)105(218)77(35-175)260-146(132(236)237)20-62(202)90(160-48(6)188)117(273-146)103(216)75(33-173)258-144(130(232)233)18-60(200)88(158-46(4)186)115(271-144)101(214)73(31-171)256-142(128(228)229)16-58(198)86(156-44(2)184)113(269-142)99(212)71(211)29-169/h57-126,169-182,197-225,254H,15-42H2,1-14H3,(H,155,183)(H,156,184)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,189)(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOVOJJPZGIPEOV-JRSSTFCXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2579148 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62020 name: [8)-alpha-Neu5Pr-(2->]14 def: "A polysaccharide consisting of fourteen alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages." [] synonym: "(NeuPr)-14" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-NeuNPr-(2->8)]14" RELATED [ChEBI:] synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:] synonym: "C168H268N14O113" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C168H268N14O113/c1-15-85(212)169-99-57(197)29-155(268,141(240)241)282-128(99)114(227)72(44-184)269-157(143(244)245)31-59(199)101(171-87(214)17-3)130(284-157)116(229)74(46-186)271-159(145(248)249)33-61(201)103(173-89(216)19-5)132(286-159)118(231)76(48-188)273-161(147(252)253)35-63(203)105(175-91(218)21-7)134(288-161)120(233)78(50-190)275-163(149(256)257)37-65(205)107(177-93(220)23-9)136(290-163)122(235)80(52-192)277-165(151(260)261)39-67(207)109(179-95(222)25-11)138(292-165)124(237)82(54-194)279-167(153(264)265)41-69(209)111(181-97(224)27-13)140(294-167)126(239)84(56-196)281-168(154(266)267)42-70(210)112(182-98(225)28-14)139(295-168)125(238)83(55-195)280-166(152(262)263)40-68(208)110(180-96(223)26-12)137(293-166)123(236)81(53-193)278-164(150(258)259)38-66(206)108(178-94(221)24-10)135(291-164)121(234)79(51-191)276-162(148(254)255)36-64(204)106(176-92(219)22-8)133(289-162)119(232)77(49-189)274-160(146(250)251)34-62(202)104(174-90(217)20-6)131(287-160)117(230)75(47-187)272-158(144(246)247)32-60(200)102(172-88(215)18-4)129(285-158)115(228)73(45-185)270-156(142(242)243)30-58(198)100(170-86(213)16-2)127(283-156)113(226)71(211)43-183/h57-84,99-140,183-211,226-239,268H,15-56H2,1-14H3,(H,169,212)(H,170,213)(H,171,214)(H,172,215)(H,173,216)(H,174,217)(H,175,218)(H,176,219)(H,177,220)(H,178,221)(H,179,222)(H,180,223)(H,181,224)(H,182,225)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQWUDUMZUFCHV-JNDQWTBPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9166422 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62028 name: \{2)-L-Fucp-(1->4)-[L-Fucp-(1->3)]-L-GlcpNAc-(1->\}n def: "A polysaccharide consisting of a backbone of L-Fucp-(1->4)-[L-Fucp-(1->3)]-L-GlcpNAc repeating units that are joined via alpha-(1->2)-linkages." [] synonym: "{2)-L-Fuc-(1->4)-[L-Fuc-(1->3)]-L-GlcNAc-(1->}n" RELATED [ChEBI:] synonym: "C20H33NO13" RELATED FORMULA [ChEBI:] xref: CiteXplore:7516535 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62067 name: [3)-alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." [] synonym: "[3)-alpha-D-Rha-(1-3)-[alpha-D-Fuc-(1-4)]-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-Rha-(1->3)-[alpha-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:] synonym: "C30H50O21" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G11606 "KEGG GLYCAN" xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62076 name: [3)-alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." [] synonym: "[3)-alpha-D-Rha-(1->3)-[alpha-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-Rha-(1-3)-[alpha-D-Fuc-(1-4)]-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-]n" RELATED [ChEBI:] synonym: "C24H40O17" RELATED FORMULA [ChEBI:] xref: KEGG GLYCAN:G11608 "KEGG GLYCAN" xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62175 name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n def: "A polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages" [] synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rhap-(1->]n" RELATED [ChEBI:] synonym: "C24H40O16" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62176 name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n def: "A branched polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-[alpha-D-rhamnosyl-(1->3)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3-linkages." [] synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-[alpha-D-Rha-(1->3)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-[alpha-D-rhamnosyl-(1->3)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-[alpha-D-rhamnopyranosyl-(1->3)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "C30H50O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62177 name: \{3)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages, as shown." [] synonym: "{3)-[beta-D-GlcNAc-(1->4)]-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:] synonym: "{3)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n" RELATED [ChEBI:] synonym: "{3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:] synonym: "C32H53NO21" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62178 name: \{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." [] synonym: "{3)-alpha-D-rhamnosyl-(1->3)-[beta-D-fucosyl-(1->4)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n" RELATED [ChEBI:] synonym: "{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:] synonym: "{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:] synonym: "C30H50O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62179 name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n def: "A polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages." [] synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "C18H30O12" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62180 name: \{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." [] synonym: "{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:] synonym: "{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:] synonym: "C25H44O17" RELATED FORMULA [ChEBI:] xref: CiteXplore:10559159 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62292 name: [2)beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units consisting of beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc connected by beta-(1->2) linkages." [] synonym: "[2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n" RELATED [ChEBI:] synonym: "[2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n" RELATED [ChEBI:] synonym: "[->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n" RELATED [ChEBI:] synonym: "[->2)beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n" RELATED [ChEBI:] synonym: "[->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n" RELATED [ChEBI:] synonym: "(C31H48N6O18)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:21466282 "PubMed citation" xref: CiteXplore:17395723 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62309 name: \{6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->\}n def: "A polysaccharide consisting of a chain of 2-acetamido-2-deoxy-beta-D-galactopyranose units joined together by (1->6)-glycosidic linkages, with each unit substituted by a beta-D-glucopyranuronic acid, attached by a (1->3) linkage." [] synonym: "{->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->}n" RELATED [ChEBI:] synonym: "(C14H21NO11)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:15480463 "PubMed citation" xref: CiteXplore:7989318 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:6364 name: laminarin def: "A polysaccharide composed of beta-(1->3)-linked glucose residues containing sporadic beta-(1->6)-linkages as branch points or inter-residue linkages and 2-3% D-mannitol at some reducing termini." [] synonym: "algal beta-1,3-glucan" RELATED [ChEBI:] synonym: "Laminaran" RELATED [KEGG COMPOUND:] synonym: "Laminarin" EXACT [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: Reaxys:10330714 "Reaxys Registry Number" xref: MetaCyc:CPD-3602 "MetaCyc" xref: CiteXplore:20096763 "PubMed citation" xref: Reaxys:8187226 "Reaxys Registry Number" xref: KEGG COMPOUND:9008-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C00771 "KEGG COMPOUND" xref: CiteXplore:20599236 "PubMed citation" xref: ChemIDplus:9008-22-4 "CAS Registry Number" is_a: CHEBI:18154 [Term] id: CHEBI:62326 name: [6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n def: "A polysaccharide made up of repeating units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues." [] synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:] synonym: "meningococcal polysaccharide Y" RELATED [ChEBI:] synonym: "N. meningitidis group Y polysaccharide" RELATED [ChEBI:] synonym: "Neisseria meningitidis group Y polysaccharide" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n" RELATED [ChEBI:] synonym: "(C17H27NO13)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:17804612 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62328 name: [6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n def: "A polysaccharide made up of repeating units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues." [] synonym: "Neisseria meningitidis group W-135 polysaccharide" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:] synonym: "[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n" RELATED [ChEBI:] synonym: "N. meningitidis group W-135 polysaccharide" RELATED [ChEBI:] synonym: "meningococcal polysaccharide W-135" RELATED [ChEBI:] synonym: "(C17H27NO13)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:17804612 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62333 name: [4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n def: "A polysaccharide composed of a repeating disaccharide unit, consisting of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid and 2,3-diacetamido-2,3-dideoxy-L-guluronic acid in an alternating linear sequence, joined by (1->4)-glycosidic linkages." [] synonym: "[->4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n" RELATED [ChEBI:] synonym: "(C20H28N4O12)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:18950750 "PubMed citation" xref: CiteXplore:20357953 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62337 name: [3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n def: "A polysaccharide composed of repeating disaccharide units, consisting of (1->3)-linked residues of 2,4-diacetamido-2,4-dideoxy-beta-D-quinovose (2,4-diacetamido-2,4,6-trideoxy-beta-D-glucose, bacillosamine) and 2-acetimidoylamino-2-deoxy-beta-D-glucuronic acid." [] synonym: "[->3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n" RELATED [ChEBI:] synonym: "(C18H28N4O9)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:20357953 "PubMed citation" xref: CiteXplore:18523489 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62560 name: [4)-D-GlcpA-(1->4)-D-GlcpNAc-(1->]n def: "A polysaccharide composed of a backbone of repeating D-glucuronosyl-(1->4)-N-acetyl-D-glucosamine units joined by (1->4)-linkages." [] synonym: "[4)-D-GlcA-(1->4)-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "(C15H23NO10)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:8798457 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62853 name: [3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->]n def: "A polysaccharide composed of a backbone of repeating alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl units, joined by (1->3)-linkages." [] synonym: "[3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:] synonym: "[3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->]n" RELATED [ChEBI:] synonym: "C12H20O8" RELATED FORMULA [ChEBI:] xref: CiteXplore:16177309 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:62991 name: S. flexneri serotype X O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to Glc." [] synonym: "Shigella flexneri serotype X O-specific polysaccharide" RELATED [ChEBI:] synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:] synonym: "(C32H53NO22)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62992 name: S. flexneri serotype 5b O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to the first Glc." [] synonym: "Shigella flexneri serotype 5b O-specific polysaccharide" RELATED [ChEBI:] synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:] synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "(C38H63NO27)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62993 name: S. flexneri serotype 3a O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-2-O-Ac-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to Glc." [] synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-2-O-Ac-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:] synonym: "Shigella flexneri serotype 3a O-specific polysaccharide" RELATED [ChEBI:] synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-2-O-Ac-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:] synonym: "(C34H55NO23)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 relationship: has_role CHEBI:59132 [Term] id: CHEBI:63136 name: [6)-alpha-D-Glcp-(1->4)-alpha-D-Neup5,7Ac2-(2->]n def: "A polysaccharide that consists of a backbone of alpha-D-glucosyl-(1->4)-5,7-diacetyl-alpha-D-neuraminosyl repeating units, joined together by glycosidic linkages between position 2 of the diacetylneuraminosyl residues and position 6 of the glucosyl residues. The depicted structure is representative and shows the repeating unit, which is variably O-acylated at the 7-position of the neuraminosyl residues." [] synonym: "[6)-alpha-D-glucosyl-(1->4)-5,7-diacetyl-alpha-D-neuraminosyl-(2->]n" RELATED [ChEBI:] synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-Neu5,7Ac2-(2->]n" RELATED [ChEBI:] synonym: "C19H29NO14" RELATED FORMULA [ChEBI:] xref: CiteXplore:17376859 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:63876 name: \{4)-beta-D-Glc-(1->6)-[alpha-D-NeuNAc-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->\}n def: "A branched polysaccharide composed of a backbone of repeating beta-D-Glc-(1->6)-[alpha-D-NeuNAc-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units, joined by (1->4)-linkages as shown." [] synonym: "{4)-beta-D-Glcp-(1->6)-[alpha-D-NeupNAc-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->}n" RELATED [ChEBI:] synonym: "C37H60N2O28" RELATED FORMULA [ChEBI:] xref: CiteXplore:22101769 "PubMed citation" is_a: CHEBI:18154 [Term] id: CHEBI:22506 name: aminoglycan synonym: "aminoglycans" RELATED [ChEBI:] is_a: CHEBI:18154 [Term] id: CHEBI:18085 name: glycosaminoglycan alt_id: CHEBI:14361 alt_id: CHEBI:24398 alt_id: CHEBI:5495 def: "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues." [] synonym: "glycosaminoglycan" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykosaminoglykan" RELATED [ChEBI:] synonym: "glicosaminoglicano" RELATED [IUPAC:] synonym: "glycosaminoglycane" RELATED [IUPAC:] synonym: "glycosaminoglycan" EXACT [UniProt:] synonym: "glycosaminoglycans" RELATED [ChEBI:] synonym: "Glycosaminoglycan" EXACT [KEGG COMPOUND:] xref: Wikipedia:Glycosaminoglycan "Wikipedia" xref: KEGG COMPOUND:C02545 "KEGG COMPOUND" is_a: CHEBI:22506 [Term] id: CHEBI:37395 name: mucopolysaccharide alt_id: CHEBI:7011 alt_id: CHEBI:25425 def: "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid." [] synonym: "mucopolisacaridos" RELATED [IUPAC:] synonym: "mucopolisacarido" RELATED [ChEBI:] synonym: "mucopolysaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Mucopolysaccharid" RELATED [ChEBI:] synonym: "Mukopolysaccharid" RELATED [ChEBI:] synonym: "Mucopolysaccharide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05114 "KEGG COMPOUND" is_a: CHEBI:18085 [Term] id: CHEBI:16336 name: hyaluronic acid alt_id: CHEBI:5772 alt_id: CHEBI:24622 alt_id: CHEBI:24623 alt_id: CHEBI:14412 synonym: "acide hyaluronique" RELATED [ChEBI:] synonym: "Hyaluronsaeure" RELATED [ChEBI:] synonym: "acido hialuronico" RELATED [ChEBI:] synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" RELATED [ChEBI:] synonym: "Hyaluronic acid" EXACT [KEGG COMPOUND:] synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" RELATED [KEGG COMPOUND:] synonym: "hyaluronan" RELATED [ChEBI:] synonym: "hyaluronate" RELATED [UniProt:] synonym: "(C14H21NO12)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9004-61-9 "CAS Registry Number" xref: Beilstein:8538277 "Beilstein Registry Number" xref: KEGG COMPOUND:C00518 "KEGG COMPOUND" xref: KEGG COMPOUND:9004-61-9 "CAS Registry Number" is_a: CHEBI:37395 [Term] id: CHEBI:4439 name: dermatan def: "A mucopolysaccharide consisting of repeating beta-(1->4)-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." [] synonym: "Dermatan" EXACT [KEGG COMPOUND:] synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:] synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01490 "KEGG COMPOUND" is_a: CHEBI:37395 relationship: is_conjugate_acid_of CHEBI:60059 [Term] id: CHEBI:16137 name: chondroitin D-glucuronate alt_id: CHEBI:23221 alt_id: CHEBI:13992 alt_id: CHEBI:13989 alt_id: CHEBI:3673 def: "A mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units." [] synonym: "Chondroitin-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "Chondroitin" RELATED [KEGG COMPOUND:] synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00401 "KEGG COMPOUND" is_a: CHEBI:37395 relationship: is_conjugate_acid_of CHEBI:57652 [Term] id: CHEBI:8005 name: peptidoglycan def: "A glycosaminoglycan formed by alternating residues of D-glucosamine and either muramic acid {2-amino-3-O-[(S)-1-carboxyethyl]-2-deoxy-D-glucose} or L-talosaminuronic acid (2-amino-2-deoxy-L-taluronic acid), which are usually N-acetylated or N-glycoloylated. The carboxyl group of the muramic acid is commonly substituted by a peptide containing residues of both L- and D-amino acids, whereas that of L-talosaminuronic acid is substituted by a peptide consisting of L-amino acids only." [] synonym: "Peptideglycan" RELATED [KEGG COMPOUND:] synonym: "Peptidoglycan" EXACT [KEGG COMPOUND:] synonym: "Murein" RELATED [KEGG COMPOUND:] synonym: "Mucopeptide" RELATED [KEGG COMPOUND:] synonym: "peptidoglycan" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00889 "KEGG COMPOUND" is_a: CHEBI:18085 [Term] id: CHEBI:61082 name: lipid-linked peptidoglycan def: "A peptidoglycan with a phosphate linkage to a lipid." [] synonym: "lipid-linked peptidoglycans" RELATED [ChEBI:] xref: SUBMITTER:18081839 "PubMed citation" is_a: CHEBI:8005 [Term] id: CHEBI:49236 name: glucosaminoglycan synonym: "glucosaminoglycan" EXACT [ChEBI:] synonym: "glucosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 [Term] id: CHEBI:24500 name: heparan synonym: "heparans" RELATED [ChEBI:] is_a: CHEBI:18085 [Term] id: CHEBI:24495 name: heparan alpha-D-glucosaminide synonym: "heparan alpha-D-glucosaminide" EXACT [ChEBI:] synonym: "heparan alpha-D-glucosaminides" RELATED [ChEBI:] is_a: CHEBI:35373 is_a: CHEBI:24500 [Term] id: CHEBI:29057 name: keratan alt_id: CHEBI:24954 alt_id: CHEBI:14490 is_a: CHEBI:18085 [Term] id: CHEBI:16491 name: D-galactosylglycosaminoglycan alt_id: CHEBI:4152 alt_id: CHEBI:20974 alt_id: CHEBI:12951 is_a: CHEBI:18085 [Term] id: CHEBI:24158 name: galactosaminoglycan synonym: "galactosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 [Term] id: CHEBI:16972 name: D-galactosaminoglycan alt_id: CHEBI:12935 alt_id: CHEBI:4138 alt_id: CHEBI:20955 is_a: CHEBI:24158 [Term] id: CHEBI:16186 name: N-acetyl-D-galactosaminoglycan alt_id: CHEBI:7114 alt_id: CHEBI:21506 alt_id: CHEBI:12554 is_a: CHEBI:24158 [Term] id: CHEBI:27946 name: poly(D-galactosamine) alt_id: CHEBI:8289 alt_id: CHEBI:26168 is_a: CHEBI:22506 [Term] id: CHEBI:26174 name: poly(N-acetyllactosamine) def: "An aminoglycan composed of a backbone of N-acetyllactosamine repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "i-Antigen" RELATED [ChEBI:] synonym: "(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc]n" RELATED [ChEBI:] synonym: "(C14H23NO11)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:10992504 "PubMed citation" is_a: CHEBI:22506 [Term] id: CHEBI:17029 name: chitin alt_id: CHEBI:13962 alt_id: CHEBI:23099 alt_id: CHEBI:3596 def: "An aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues." [] synonym: "chitin" EXACT [IUPAC:] synonym: "[4)-beta-D-GlcpNAc(1->]n" RELATED [IUPAC:] synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "chitin" EXACT [UniProt:] synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [KEGG COMPOUND:] synonym: "Chitin" EXACT [KEGG COMPOUND:] synonym: "C16H28N2O11.(C8H13NO5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZZVUHWLNMNWLW-VFCSDQTKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:788449 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00461 "KEGG COMPOUND" xref: KEGG COMPOUND:1398-61-4 "CAS Registry Number" is_a: CHEBI:22506 is_a: CHEBI:21638 [Term] id: CHEBI:26206 name: polysialic acid def: "Polymers of sialic acid and derivatives. The degree of polymerization is 8 to 200 Sia residues." [] synonym: "polysialic acids" RELATED [ChEBI:] is_a: CHEBI:22506 [Term] id: CHEBI:23362 name: colominic acid is_a: CHEBI:26206 [Term] id: CHEBI:29018 name: colominic acid (non-reducing N- or O-acylneuraminyl residue) alt_id: CHEBI:3824 alt_id: CHEBI:23361 is_a: CHEBI:23362 [Term] id: CHEBI:8324 name: polysialic acid acetylated at O-9 def: "A polysialic acid compound having an O-acetyl group at the 9-position of each repeating unit." [] synonym: "Polysialic acid acetylated at O-9" EXACT [KEGG COMPOUND:] synonym: "OR(C11H14NO8R3)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C08721 "KEGG COMPOUND" is_a: CHEBI:26206 relationship: is_tautomer_of CHEBI:58932 [Term] id: CHEBI:16261 name: chitosan alt_id: CHEBI:3599 alt_id: CHEBI:13964 def: "An aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues." [] synonym: "Deacetylchitin" RELATED [ChemIDplus:] synonym: "[4)-beta-D-GlcpN(1->]n" RELATED [IUPAC:] synonym: "poliglusam" RELATED INN [ChemIDplus:] synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-1,4-Poly-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "Chitosan" EXACT [KEGG COMPOUND:] synonym: "C12H24N2O9.(C6H11NO4)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:9012-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C00734 "KEGG COMPOUND" is_a: CHEBI:22506 relationship: is_conjugate_base_of CHEBI:57704 [Term] id: CHEBI:24034 name: feruloyl-polysaccharides is_a: CHEBI:18154 [Term] id: CHEBI:24174 name: galacturonan synonym: "galacturonans" RELATED [ChEBI:] is_a: CHEBI:18154 [Term] id: CHEBI:17309 name: pectin alt_id: CHEBI:7946 alt_id: CHEBI:14741 alt_id: CHEBI:26180 def: "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxyl groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts." [] synonym: "Pektin" RELATED [ChEBI:] synonym: "pectic substance" RELATED [ChEBI:] synonym: "Pektine" RELATED [ChEBI:] synonym: "pectines" RELATED [ChEBI:] synonym: "pectins" RELATED [ChEBI:] synonym: "pectine" RELATED [ChEBI:] synonym: "pectina" RELATED [ChEBI:] synonym: "pectinas" RELATED [ChEBI:] synonym: "poly[(1->4)-alpha-D-GalpA]" RELATED [ChEBI:] synonym: "Poly(1,4-alpha-D-galacturonide)" RELATED [KEGG COMPOUND:] synonym: "Pectin" EXACT [KEGG COMPOUND:] synonym: "pectin" EXACT [UniProt:] synonym: "(C6H8O6)n" RELATED FORMULA [ChEBI:] synonym: "(C26H36O23)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:7960137 "PubMed citation" xref: KEGG COMPOUND:C00714 "KEGG COMPOUND" xref: KEGG COMPOUND:9000-69-5 "CAS Registry Number" xref: ChemIDplus:9000-69-5 "CAS Registry Number" relationship: has_role CHEBI:55323 is_a: CHEBI:24174 [Term] id: CHEBI:59515 name: [4)-3-O-Ac-alpha-D-GalpANAc(1->]n def: "A linear homopolymer of (1->4)-alpha-D-GalpANAc, variably O-acetylated at the 3-position." [] synonym: "Carbohydrate fragment Vi" RELATED [ChEBI:] synonym: "poly[(1->4)-3-O-Ac-alpha-D-GalpANAc]" RELATED [ChEBI:] synonym: "Salmonella typhi capsular polysaccharide" RELATED [ChEBI:] synonym: "C18H24N2O13" RELATED FORMULA [ChEBI:] xref: CiteXplore:7960137 "PubMed citation" is_a: CHEBI:24174 relationship: has_functional_parent CHEBI:17309 [Term] id: CHEBI:59516 name: O-acetylated pectin def: "A homopolymer obtained via O-acetylation of pectin to achieve about 1.6 mol of O-acetyl per mol of GalA, implying that approximately 60% of the GalA is diacetylated." [] synonym: "poly[(1->4)-2,3-di-O-Ac-alpha-D-GalpA]" RELATED [ChEBI:] synonym: "OAcPec" RELATED [ChEBI:] xref: CiteXplore:7960137 "PubMed citation" is_a: CHEBI:24174 relationship: has_functional_parent CHEBI:17309 [Term] id: CHEBI:26543 name: rhamnogalacturonan is_a: CHEBI:24174 [Term] id: CHEBI:60174 name: rhamnogalacturonan I def: "A family of polysaccharides that all contain a linear backbone composed of repeating units of the disaccharide alpha-D-GalpA-(l->2)-alpha-L-Rhap joined by alpha-(1->4) linkages." [] synonym: "RG-I" RELATED [SUBMITTER:] synonym: "[(->4)-alpha-D-GalpA-(l->2)-alpha-L-Rhap(1->)]n" RELATED [ChEBI:] synonym: "C12H18O11" RELATED FORMULA [ChEBI:] xref: Beilstein:8194788 "Beilstein Registry Number" is_a: CHEBI:26543 [Term] id: CHEBI:27343 name: xylogalacturonan is_a: CHEBI:24174 [Term] id: CHEBI:35576 name: polygalacturonic acid_tomerge alt_id: CHEBI:26182 alt_id: CHEBI:24614 relationship: is_conjugate_acid_of CHEBI:17788 is_a: CHEBI:24174 [Term] id: CHEBI:21068 name: D-polygalacturonic acid is_a: CHEBI:35576 [Term] id: CHEBI:25860 name: polygalacturonates synonym: "pectates" RELATED [ChEBI:] is_a: CHEBI:24174 [Term] id: CHEBI:22987 name: calcium pectate is_a: CHEBI:25860 [Term] id: CHEBI:28569 name: quinidine polygalacturonate alt_id: CHEBI:26496 alt_id: CHEBI:8721 is_a: CHEBI:25860 [Term] id: CHEBI:17788 name: polygalacturonate alt_id: CHEBI:7945 alt_id: CHEBI:25859 alt_id: CHEBI:26181 alt_id: CHEBI:14740 is_a: CHEBI:25860 relationship: is_conjugate_base_of CHEBI:35576 [Term] id: CHEBI:60190 name: homogalacturonan def: "A pectidic polymer, characterized by a backbone of 1,4-linked alpha-D-GalpA residues that can be methyl-esterified at C-6 and carry acetyl groups on O-2 and O-3." [] synonym: "C17H22O15" RELATED FORMULA [ChEBI:] is_a: CHEBI:24174 [Term] id: CHEBI:60176 name: apiogalacteronin def: "A pectic compound characterized by a backbone of alpha-(1->4)-linked D-galacturonic acid residues substituted with apiose and apiobiose (D-apiofuranosyl-beta-(1->3)-D-apiose) side chains via O-2 or O-3 links. These are represented by R groups in the structure." [] is_a: CHEBI:24174 [Term] id: CHEBI:60191 name: rhamnogalacturonan II def: "A low molecular mass (5 - 10Kd) pectic polysaccharide with a backbone of at least eight 1,4-linked alpha-D-GalpA residues. Two structurally distinct disaccharides are attached to C-3 of the backbone and two structurally distinct oligosaccharides are attached to C-2 of the backbone. These are represented by R groups." [] synonym: "RG-II" RELATED [SUBMITTER:] is_a: CHEBI:24174 [Term] id: CHEBI:30049 name: teichoic acid alt_id: CHEBI:26866 alt_id: CHEBI:9431 def: "Bacterial polysaccharides of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes." [] synonym: "TAs" RELATED [ChEBI:] synonym: "teichoic acids" RELATED [ChEBI:] synonym: "teichoic acid" EXACT [UniProt:] xref: CiteXplore:19899094 "PubMed citation" xref: CiteXplore:18327271 "PubMed citation" xref: CiteXplore:19229300 "PubMed citation" xref: KEGG COMPOUND:C06707 "KEGG COMPOUND" is_a: CHEBI:18154 [Term] id: CHEBI:28640 name: lipoteichoic acid alt_id: CHEBI:25063 alt_id: CHEBI:6496 def: "A teichoic acid which is covalently bound to a lipid." [] xref: CiteXplore:9188087 "PubMed citation" xref: CiteXplore:6083437 "PubMed citation" is_a: CHEBI:30049 [Term] id: CHEBI:28550 name: D-alanyllipoteichoic acid alt_id: CHEBI:4090 alt_id: CHEBI:20896 is_a: CHEBI:28640 [Term] id: CHEBI:23417 name: cutins def: "A polyester macromolecules consisting of omega-hydroxy acid monomers connected via ester linkages." [] xref: KEGG COMPOUND:C07299 "KEGG COMPOUND" xref: Wikipedia:Cutin "Wikipedia" is_a: CHEBI:26178 is_a: CHEBI:33308 is_a: CHEBI:33694 [Term] id: CHEBI:25713 name: organosilicon compound def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." [] synonym: "silicoorganic compounds" RELATED [ChEBI:] synonym: "organosilicon compounds" RELATED [ChEBI:] synonym: "organosilicon compound" EXACT [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:50860 [Term] id: CHEBI:25640 name: octamethylcyclotetrasiloxane def: "A cyclosiloxane that has formula C8H24O4Si4." [] synonym: "cyclic dimethylsiloxane tetramer" RELATED [ChemIDplus:] synonym: "Octamethylcyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "Oktamethylzyklotetrasiloxan" RELATED [ChEBI:] synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane" RELATED [IUPAC:] synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H24O4Si4" RELATED FORMULA [ChEBI:] synonym: "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMMGMWAXVFQUOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1309800 "ChEMBL COMPOUND" xref: UM-BBD:c0578 "UM-BBD compID" xref: ChemIDplus:556-67-2 "CAS Registry Number" xref: NIST Chemistry WebBook:556-67-2 "CAS Registry Number" xref: Gmelin:408865 "Gmelin Registry Number" xref: ChemIDplus:1787074 "Beilstein Registry Number" is_a: CHEBI:25713 relationship: has_parent_hydride CHEBI:48145 is_a: CHEBI:48144 [Term] id: CHEBI:26673 name: organosilanediol is_a: CHEBI:25713 is_a: CHEBI:46890 [Term] id: CHEBI:23816 name: dimethylsilanediol def: "An organosilanediol that has formula C2H8O2Si." [] synonym: "(CH3)2Si(OH)2" RELATED [IUPAC:] synonym: "Si(OH)2Me2" RELATED [ChEBI:] synonym: "dimethylsilanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8O2Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCLIHDJZGPCUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1066-42-8 "CAS Registry Number" xref: UM-BBD:c0356 "UM-BBD compID" xref: Beilstein:1731569 "Beilstein Registry Number" xref: Gmelin:404726 "Gmelin Registry Number" is_a: CHEBI:26673 [Term] id: CHEBI:24096 name: dihydroxy(methyl)silanecarbaldehyde def: "An organosilanediol that has formula C2H6O3Si." [] synonym: "dihydroxy(methyl)silanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formylmethylsilanediol" RELATED [UM-BBD:] synonym: "C2H6O3Si" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHPRNWPVSICIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0573 "UM-BBD compID" is_a: CHEBI:26673 [Term] id: CHEBI:24720 name: (hydroxymethyl)(methyl)silanediol def: "An organosilanediol that has formula C2H8O3Si." [] synonym: "(hydroxymethyl)(methyl)silanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8O3Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](O)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDZZBNDDWHASBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0572 "UM-BBD compID" is_a: CHEBI:26673 [Term] id: CHEBI:26674 name: organosilanetriol is_a: CHEBI:25713 is_a: CHEBI:46890 [Term] id: CHEBI:24098 name: trihydroxysilanecarbaldehyde def: "An organosilanetriol that has formula CH4O4Si." [] synonym: "trihydroxysilanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formylsilanetriol" RELATED [UM-BBD:] synonym: "CH4O4Si" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O4Si/c2-1-6(3,4)5/h1,3-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYKMADCACQCMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0576 "UM-BBD compID" is_a: CHEBI:26674 is_a: CHEBI:64708 [Term] id: CHEBI:24725 name: (hydroxymethyl)silanetriol def: "An organosilanetriol that has formula CH6O4Si." [] synonym: "hydroxymethylsilanetriol" RELATED [UM-BBD:] synonym: "(hydroxymethyl)silanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6O4Si" RELATED FORMULA [ChEBI:] synonym: "OC[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AJBXXAZBWHWHER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0575 "UM-BBD compID" is_a: CHEBI:26674 is_a: CHEBI:64708 [Term] id: CHEBI:25342 name: methylsilanetriol def: "An organosilanetriol that has formula CH6O3Si." [] synonym: "methyltrihydroxysilane" RELATED [ChemIDplus:] synonym: "trihydroxymethylsilane" RELATED [ChemIDplus:] synonym: "methylsilanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6O3Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6O3Si/c1-5(2,3)4/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJBHFQKJEBGFNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0574 "UM-BBD compID" xref: Beilstein:1732789 "Beilstein Registry Number" xref: Gmelin:404734 "Gmelin Registry Number" xref: ChemIDplus:2445-53-6 "CAS Registry Number" is_a: CHEBI:26674 is_a: CHEBI:64708 [Term] id: CHEBI:48788 name: ethyl(trimethyl)silane alt_id: CHEBI:37170 alt_id: CHEBI:48787 def: "An organosilicon compound that has formula C5H14Si." [] synonym: "trimethylethylsilane" RELATED [NIST Chemistry WebBook:] synonym: "SiEtMe3" RELATED [ChEBI:] synonym: "ethyltrimethylsilane" RELATED [NIST Chemistry WebBook:] synonym: "ethyl(trimethyl)silane" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYL-TRIMETHYL-SILANE" RELATED [PDBeChem:] synonym: "C5H14Si" RELATED FORMULA [ChEBI:] synonym: "CC[Si](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAJDOBPPOAZSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3439-38-1 "CAS Registry Number" xref: PDBeChem:CEQ "PDBeChem" is_a: CHEBI:25713 [Term] id: CHEBI:29390 name: silicon carbide def: "An organosilicon compound that has formula CSi." [] synonym: "[SiC]" RELATED [IUPAC:] synonym: "Siliciumcarbid" RELATED [ChEBI:] synonym: "carborundum" RELATED [NIST Chemistry WebBook:] synonym: "silicon monocarbide" RELATED [NIST Chemistry WebBook:] synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "SiC" RELATED [IUPAC:] synonym: "Siliziumkarbid" RELATED [ChEBI:] synonym: "silicon(IV) carbide" RELATED [NIST Chemistry WebBook:] synonym: "silicon carbide" EXACT [IUPAC:] synonym: "CSi" RELATED FORMULA [ChEBI:] synonym: "[C-]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CSi/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HBMJWWWQQXIZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:409-21-2 "CAS Registry Number" xref: Gmelin:13642 "Gmelin Registry Number" xref: NIST Chemistry WebBook:409-21-2 "CAS Registry Number" is_a: CHEBI:25713 [Term] id: CHEBI:48150 name: organosiloxane def: "A siloxane where Si is substituted with organyl groups." [] is_a: CHEBI:25713 is_a: CHEBI:48138 [Term] id: CHEBI:48140 name: silicone macromolecule def: "Macromolecular or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H)." [] synonym: "polysiloxanes" RELATED [ChEBI:] synonym: "silicones" EXACT IUPAC_NAME [IUPAC:] synonym: "silicones" RELATED [ChEBI:] synonym: "Silikon" RELATED [ChEBI:] synonym: "silicone" RELATED [ChEBI:] synonym: "polymerised siloxanes" RELATED [ChEBI:] synonym: "polysiloxane" RELATED [ChemIDplus:] synonym: "organosiloxanes" RELATED [ChEBI:] is_a: CHEBI:48150 is_a: CHEBI:59830 [Term] id: CHEBI:48137 name: polydimethylsiloxane macromolecule def: "A fully methylated siloxane macromolecule." [] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "polydimethylsiloxanes" RELATED [ChEBI:] synonym: "(C2H6OSi)nR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:48140 [Term] id: CHEBI:31498 name: dimethicone macromolecule def: "A polydimethylsiloxane macromolecule, composed of dimethylsiloxane repeating units." [] synonym: "PDMS" RELATED [ChEBI:] synonym: "dimeticona" RELATED INN [ChemIDplus:] synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChemIDplus:] synonym: "dimethylpolysiloxane" RELATED [ChemIDplus:] synonym: "Dimethicone 350" RELATED [ChemIDplus:] synonym: "poly(dimethylsiloxane)" RELATED [ChEBI:] synonym: "dimeticonum" RELATED INN [ChemIDplus:] synonym: "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))" RELATED [ChemIDplus:] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "dimeticone" RELATED INN [ChEBI:] synonym: "Sentry Dimethicone" RELATED BRAND_NAME [ChemIDplus:] synonym: "dimethicone" RELATED [ChEBI:] synonym: "Dimethicone" RELATED [ChemIDplus:] synonym: "C8H24O2Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQXSVUQTKDNFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01540 "KEGG DRUG" xref: ChemIDplus:9006-65-9 "CAS Registry Number" is_a: CHEBI:48137 [Term] id: CHEBI:61468 name: dimethicone polymer def: "A polydimethylsiloxane polymer, composed of dimethicone macromolecules." [] synonym: "PDMS" RELATED [ChEBI:] synonym: "Dimethicone 350" RELATED [ChEBI:] synonym: "Dimeticone" RELATED [ChEBI:] synonym: "dimeticonum" RELATED [ChEBI:] synonym: "poly(dimethylsiloxane)" RELATED [ChEBI:] synonym: "dimeticona" RELATED [ChEBI:] synonym: "dimethylpolysiloxane" RELATED [ChEBI:] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "Dimethicone" RELATED [ChEBI:] synonym: "dimethicone" RELATED [ChEBI:] synonym: "dimeticone" RELATED [ChEBI:] synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChEBI:] is_a: CHEBI:61466 relationship: has_part CHEBI:31498 [Term] id: CHEBI:61466 name: polydimethylsiloxane polymer def: "A silicone polymer, composed of polydimethylsiloxane macromolecules." [] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "polydimethylsiloxanes" RELATED [ChEBI:] is_a: CHEBI:61459 relationship: has_part CHEBI:48137 [Term] id: CHEBI:53334 name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] macromolecule def: "A copolymer macromolecule composed of dimethylsiloxane and 3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane units." [] synonym: "poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]" RELATED [ChEBI:] synonym: "PDMSHEPMS" RELATED [SUBMITTER:] synonym: "(C2H6OSi)m.(C8H18O4Si)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53310 is_a: CHEBI:48140 [Term] id: CHEBI:61465 name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] polymer def: "A silicone copolymer, composed of poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] macromolecules." [] synonym: "poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]" RELATED [ChEBI:] synonym: "PDMSHEPMS" RELATED [ChEBI:] is_a: CHEBI:61459 is_a: CHEBI:60804 relationship: has_part CHEBI:53334 [Term] id: CHEBI:53565 name: poly[(mercaptopropyl)methylsiloxane] macromolecule def: "A macromolecule composed of repeating methyl(3-sulfanylpropyl)siloxane units." [] synonym: "PMMS" RELATED [SUBMITTER:] synonym: "poly[(mercaptopropyl)methylsiloxane]" RELATED [ChEBI:] synonym: "poly{[methyl(3-sulfanylpropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(3-mercaptopropyl)methylsiloxane]" RELATED [SUBMITTER:] synonym: "(C4H10OSSi)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:48140 [Term] id: CHEBI:61461 name: poly[(mercaptopropyl)methylsiloxane] polymer def: "A silicone polymer, composed of poly[(mercaptopropyl)methylsiloxane] macromolecules." [] synonym: "PMMS" RELATED [ChEBI:] synonym: "poly[(mercaptopropyl)methylsiloxane]" RELATED [ChEBI:] synonym: "poly[(3-mercaptopropyl)methylsiloxane]" RELATED [ChEBI:] is_a: CHEBI:61459 relationship: has_part CHEBI:53565 is_a: CHEBI:60029 [Term] id: CHEBI:53333 name: poly[methyl(3,3,3-trifluoropropyl)siloxane] macromolecule def: "A macromolecule composed of repeating methyl(3,3,3-trifluoropropyl)siloxane units." [] synonym: "poly[methyl(3,3,3-trifluoropropyl)siloxane]" RELATED [ChEBI:] synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" RELATED [SUBMITTER:] synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" RELATED [SUBMITTER:] synonym: "poly{[methyl(3,3,3-trifluoropropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" RELATED [SUBMITTER:] synonym: "PMTFPS" RELATED [SUBMITTER:] synonym: "(C4H7F3OSi)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:48140 [Term] id: CHEBI:61464 name: poly[methyl(3,3,3-trifluoropropyl)siloxane] polymer def: "A silicone polymer, composed of poly[methyl(3,3,3-trifluoropropyl)siloxane] macromolecules." [] synonym: "PMTFPS" RELATED [ChEBI:] synonym: "poly[methyl(3,3,3-trifluoropropyl)siloxane]" RELATED [ChEBI:] synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" RELATED [ChEBI:] synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" RELATED [ChEBI:] synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" RELATED [ChEBI:] relationship: has_part CHEBI:53333 is_a: CHEBI:61459 is_a: CHEBI:60029 [Term] id: CHEBI:61459 name: silicone polymer def: "A polysiloxane polymer, composed of silicone macromolecules." [] synonym: "polysiloxanes" RELATED [ChEBI:] synonym: "silicones" RELATED [ChEBI:] synonym: "polymerised siloxanes" RELATED [ChEBI:] synonym: "polysiloxane" RELATED [ChEBI:] synonym: "Silikon" RELATED [ChEBI:] synonym: "silicone" RELATED [ChEBI:] synonym: "organosiloxanes" RELATED [ChEBI:] is_a: CHEBI:61458 relationship: has_part CHEBI:48140 [Term] id: CHEBI:34061 name: 1,3-diphenyltetramethyldisiloxane def: "An organosiloxane that has formula C16H22OSi2." [] synonym: "sym-tetramethyl-diphenyl-disiloxane" RELATED [NIST Chemistry WebBook:] synonym: "bis(phenyldimethylsilyl)oxide" RELATED [NIST Chemistry WebBook:] synonym: "bis(dimethylphenylsilyl)oxide" RELATED [ChemIDplus:] synonym: "1,3-Diphenyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane" RELATED [KEGG COMPOUND:] synonym: "tetramethyl-1,3-diphenyldisiloxane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,3,3-tetramethyl-1,3-diphenyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diphenyl-1,1,3,3-tetramethyldisiloxane" RELATED [NIST Chemistry WebBook:] synonym: "bis(dimethylphenylsilyl)ether" RELATED [ChemIDplus:] synonym: "C16H22OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YQJPWWLJDNCSCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2943229 "Beilstein Registry Number" xref: ChemIDplus:56-33-7 "CAS Registry Number" xref: Gmelin:411106 "Gmelin Registry Number" xref: KEGG COMPOUND:C14251 "KEGG COMPOUND" xref: KEGG COMPOUND:56-33-7 "CAS Registry Number" xref: NIST Chemistry WebBook:56-33-7 "CAS Registry Number" is_a: CHEBI:48150 [Term] id: CHEBI:34058 name: 1,3-dibenzyltetramethyldisiloxane def: "An organosiloxane that has formula C18H26OSi2." [] synonym: "1,1,3,3-tetramethyl-1,3-bis(phenylmethyl)disiloxane" RELATED [ChemIDplus:] synonym: "1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dibenzyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "C18H26OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZICAJUSHUZLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14252 "KEGG COMPOUND" xref: Beilstein:2942429 "Beilstein Registry Number" xref: KEGG COMPOUND:1833-27-8 "CAS Registry Number" xref: ChemIDplus:1833-27-8 "CAS Registry Number" is_a: CHEBI:48150 [Term] id: CHEBI:53683 name: poly(silane) macromolecules def: "A macromolecule containing exclusively silicon atoms in the backbone." [] synonym: "polysilane" RELATED [SUBMITTER:] synonym: "polysilanes" RELATED [SUBMITTER:] synonym: "poly(silane)s" RELATED [SUBMITTER:] synonym: "poly(silane)" RELATED [ChEBI:] is_a: CHEBI:33839 is_a: CHEBI:25713 [Term] id: CHEBI:53684 name: poly(dimethylsilanediyl) macromolecule def: "A macromolecule composed of repeating dimethylsilane units." [] synonym: "polydimethylsilane" RELATED [SUBMITTER:] synonym: "poly(dimethylsilanediyl)" RELATED [ChEBI:] synonym: "poly(dimethylsilane)" RELATED [SUBMITTER:] synonym: "(C2H6Si)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9319096 "Beilstein Registry Number" is_a: CHEBI:53683 [Term] id: CHEBI:61424 name: poly(dimethylsilanediyl) polymer def: "A poly(silane) polymer, composed of poly(dimethylsilanediyl) macromolecules." [] synonym: "poly(dimethylsilane)" RELATED [ChEBI:] synonym: "polydimethylsilane" RELATED [ChEBI:] synonym: "poly(dimethylsilanediyl)" RELATED [ChEBI:] relationship: has_part CHEBI:53684 is_a: CHEBI:61423 [Term] id: CHEBI:61423 name: poly(silane) polymer def: "A polymer, composed of poly(silane) macrmolecules." [] synonym: "polysilane" RELATED [ChEBI:] synonym: "polysilanes" RELATED [ChEBI:] synonym: "poly(silane)s" RELATED [ChEBI:] synonym: "poly(silane)" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53683 [Term] id: CHEBI:59555 name: trans-4-(dimethylphenylsilyl)-N-methylpiperidine-N-oxide def: "A piperidine-N-oxide having an dimethylphenylsilyl substituent at the 4-position." [] synonym: "trans-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NOSi" RELATED FORMULA [ChEBI:] synonym: "C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+" RELATED InChI [ChEBI:] synonym: "InChIKey=HDJXTRKZEHHECC-GASCZTMLSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1ND0 "PDB" xref: CiteXplore:12742019 "PubMed citation" is_a: CHEBI:48724 is_a: CHEBI:25713 relationship: has_role CHEBI:53000 [Term] id: CHEBI:63326 name: 3'-hydroxyflavone is_a: CHEBI:50860 [Term] id: CHEBI:63327 name: 3'-methoxyflavone def: "Needed for the updated EC 2.1.1.42, S-adenosyl-L-methionine + 3'-hydroxyflavone = S-adenosyl-L-homocysteine + 3'-methoxyflavone" [] synonym: "3'-methoxyflavone" EXACT [UniProt:] xref: SUBMITTER:18099 "PubMed citation" xref: SUBMITTER:10700397 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:63328 name: 4'-hydroxyisoflavone def: "Needed for the updated EC 2.1.1.46, S-adenosyl-L-methionine + a 4'-hydroxyisoflavone = S-adenosyl-L-homocysteine + a 4'-methoxyisoflavone" [] xref: SUBMITTER:4452353 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:63329 name: 4'-methoxyflavanone def: "Needed for the new EC 2.1.1.231, S-adenosyl-L-methionine + a 4'-hydroxyflavanone = S-adenosyl-L-homocysteine + a 4'-methoxyflavanone" [] xref: SUBMITTER:15961179 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:63472 name: modified amino acid anion def: "A modified amino acid whose alpha carboxylic acid group is ionized (not protonated)." [] is_a: CHEBI:50860 [Term] id: CHEBI:63581 name: stavudine alt_id: CHEBI:9253 def: "A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase" [] synonym: "stavudine" RELATED INN [KEGG DRUG:] synonym: "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxy-2'-thymidinene" RELATED [DrugBank:] synonym: "estavudina" RELATED INN [DrugBank:] synonym: "STV" RELATED [DrugBank:] synonym: "stavudinum" RELATED INN [DrugBank:] synonym: "1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine" RELATED [ChemIDplus:] synonym: "Stavudine" EXACT [KEGG COMPOUND:] synonym: "Sanilvudine" RELATED [KEGG COMPOUND:] synonym: "d4T" RELATED [KEGG COMPOUND:] synonym: "2',3'-Didehydro-3'-deoxythimidine" RELATED [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5130421 "Patent" xref: KEGG DRUG:D00445 "KEGG DRUG" xref: Reaxys:618327 "Reaxys Registry Number" xref: ChemIDplus:3056-17-5 "CAS Registry Number" xref: ChEMBL:207119 "ChEMBL COMPOUND" xref: DrugBank:DB00649 "DrugBank" xref: Patent:EP334368 "Patent" xref: Wikipedia:Stavudine "Wikipedia" xref: KEGG COMPOUND:C07312 "KEGG COMPOUND" xref: KEGG COMPOUND:3056-17-5 "CAS Registry Number" is_a: CHEBI:50860 is_a: CHEBI:60783 relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:51659 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:59897 relationship: has_role CHEBI:22587 [Term] id: CHEBI:63852 name: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp def: "An amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway." [] synonym: "GlcNAc-Gal-GlcNAc(S)-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal" RELATED [ChemIDplus:] synonym: "C28H48N2O24S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O24S/c1-7(34)29-13-18(39)15(36)9(3-31)49-26(13)54-24-17(38)11(5-33)50-28(21(24)42)52-22-12(6-47-55(44,45)46)51-27(14(19(22)40)30-8(2)35)53-23-16(37)10(4-32)48-25(43)20(23)41/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGOGTNUMDHPCFF-DXEUWILZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G13033 "KEGG GLYCAN" is_a: CHEBI:50860 is_a: CHEBI:59412 [Term] id: CHEBI:64404 name: 8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP def: "The 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety." [] synonym: "8-(6-aminohexylamino)-2'-O-methyladenosine-3,5-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-AHA-cAmMP" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)-2'-O-methyladenosine-3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-(cyclic)phosphate" RELATED [JCBN:] synonym: "C17H28N7O6P" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N7O6P/c1-27-13-12-10(8-28-31(25,26)30-12)29-16(13)24-15-11(14(19)21-9-22-15)23-17(24)20-7-5-3-2-4-6-18/h9-10,12-13,16H,2-8,18H2,1H3,(H,20,23)(H,25,26)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIXFFOGWSPWLJN-XNIJJKJLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19119138 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:64616 name: apiogalacturonan def: "A pectin polymer characterized by a backbone of alpha-(1-4)-linked D-galacturonic acid residues substituted with apiose and apiobiose (D-apiofuranosyl-beta-(1-3)-D-apiose) side chains via O-2 or O-3 links." [] is_a: CHEBI:50860 is_a: CHEBI:16646 [Term] id: CHEBI:64699 name: 2-exo-hydroxy-1,8-cineole def: "Based on fig.1 compound 4. If there is discrepancy, the name is correct. AWAITING PDF FROM LIBRARY." [] synonym: "2-exo-hydroxy-1,8-cineole" EXACT [UniProt:] synonym: "C10H18O2" RELATED FORMULA [SUBMITTER:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVCUGZBVCHODNB-HKJUDDBKSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11695850 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:64708 name: one-carbon compound def: "An organic molecular entity containing a single carbon atom (C1)." [] synonym: "one-carbon compounds" RELATED [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:17245 name: carbon monoxide alt_id: CHEBI:13281 alt_id: CHEBI:3282 alt_id: CHEBI:41526 alt_id: CHEBI:23013 def: "A carbon oxide that has formula CO." [] synonym: "carbon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED [UniProt:] synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO]" RELATED [MolBase:] synonym: "C#O" RELATED [ChEBI:] synonym: "Carbon monoxide" EXACT [KEGG COMPOUND:] synonym: "CO" RELATED [KEGG COMPOUND:] synonym: "CARBON MONOXIDE" EXACT [PDBeChem:] synonym: "CO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UGFAIRIUMAVXCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587264 "Beilstein Registry Number" xref: ChemIDplus:630-08-0 "CAS Registry Number" xref: Beilstein:1900508 "Beilstein Registry Number" xref: MolBase:753 "MolBase" xref: NIST Chemistry WebBook:630-08-0 "CAS Registry Number" xref: Gmelin:421 "Gmelin Registry Number" xref: Beilstein:3535285 "Beilstein Registry Number" xref: ChEMBL:794190 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00237 "KEGG COMPOUND" xref: PDBeChem:CMO "PDBeChem" xref: ChEBI:c0369 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:58072 relationship: has_role CHEBI:50911 is_a: CHEBI:64708 is_a: CHEBI:23014 relationship: has_role CHEBI:25355 [Term] id: CHEBI:16526 name: carbon dioxide alt_id: CHEBI:13285 alt_id: CHEBI:48829 alt_id: CHEBI:23011 alt_id: CHEBI:13284 alt_id: CHEBI:13282 alt_id: CHEBI:3283 alt_id: CHEBI:13283 def: "A carbon oxide that has formula CO2." [] synonym: "[CO2]" RELATED [MolBase:] synonym: "CO(2)" RELATED [UniProt:] synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic anhydride" RELATED [UM-BBD:] synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBON DIOXIDE" EXACT [PDBeChem:] synonym: "CO2" RELATED [KEGG COMPOUND:] synonym: "Carbon dioxide" EXACT [KEGG COMPOUND:] synonym: "CO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CURLTUGMZLYLDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:124-38-9 "CAS Registry Number" xref: Gmelin:989 "Gmelin Registry Number" xref: ChEMBL:794221 "ChEMBL COMPOUND" xref: UM-BBD:c0131 "UM-BBD compID" xref: ChemIDplus:124-38-9 "CAS Registry Number" xref: MolBase:752 "MolBase" xref: Beilstein:1900390 "Beilstein Registry Number" xref: PDBeChem:CO2 "PDBeChem" xref: KEGG COMPOUND:124-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C00011 "KEGG COMPOUND" is_a: CHEBI:64708 is_a: CHEBI:23014 [Term] id: CHEBI:23012 name: carbon disulfide def: "An organosulfur compound that has formula CS2." [] synonym: "Carbon disulfide" EXACT [NIST Chemistry WebBook:] synonym: "carbon disulphide" RELATED [ChEBI:] synonym: "carbon disulfide" EXACT [ChEBI:] synonym: "CS2" RELATED [IUPAC:] synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CS2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "S=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CS2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGJOPFRUJISHPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:75-15-0 "CAS Registry Number" xref: ChEMBL:889064 "ChEMBL COMPOUND" xref: ChEBI:c0561 "UM-BBD compID" xref: ChemIDplus:75-15-0 "CAS Registry Number" is_a: CHEBI:33261 is_a: CHEBI:64708 [Term] id: CHEBI:39285 name: chloropicrin def: "An one-carbon compound that has formula CCl3NO2." [] synonym: "1,1,1-trichloronitromethane" RELATED [NIST Chemistry WebBook:] synonym: "Chlorpikrin" RELATED [ChemIDplus:] synonym: "trichloronitromethane" RELATED [NIST Chemistry WebBook:] synonym: "chloropicrin" EXACT [ChemIDplus:] synonym: "Trichlornitromethan" RELATED [NIST Chemistry WebBook:] synonym: "trichloro(nitro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl3NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl3NO2/c2-1(3,4)5(6)7" RELATED InChI [ChEBI:] synonym: "InChIKey=LFHISGNCFUNFFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:76-06-2 "CAS Registry Number" xref: ChemIDplus:1756135 "Beilstein Registry Number" xref: Gmelin:240197 "Gmelin Registry Number" xref: ChemIDplus:76-06-2 "CAS Registry Number" xref: ChEMBL:851027 "ChEMBL COMPOUND" relationship: has_role CHEBI:39277 is_a: CHEBI:35716 is_a: CHEBI:64708 [Term] id: CHEBI:64685 name: methylselenol synonym: "C[SeH]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Se/c1-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=APKHDKJWSHYLEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:64708 [Term] id: CHEBI:29366 name: thiophosgene def: "A thiocarbonyl compound that has formula CCl2S." [] synonym: "thiophosgene" EXACT IUPAC_NAME [IUPAC:] synonym: "CSCl2" RELATED [IUPAC:] synonym: "thiocarbonic dichloride" RELATED [NIST Chemistry WebBook:] synonym: "thiocarbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl2S" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CCl2S/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZVWGITAAIFPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:463-71-8 "CAS Registry Number" xref: Beilstein:1633495 "Beilstein Registry Number" xref: Gmelin:100810 "Gmelin Registry Number" is_a: CHEBI:50492 is_a: CHEBI:64708 [Term] id: CHEBI:35887 name: methylphosphine def: "A primary phosphine that has formula CH5P." [] synonym: "MePH2" RELATED [ChEBI:] synonym: "methylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "CH5P" RELATED FORMULA [ChEBI:] synonym: "CP" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5P/c1-2/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:593-54-4 "CAS Registry Number" xref: ChemIDplus:593-54-4 "CAS Registry Number" is_a: CHEBI:35884 is_a: CHEBI:64708 [Term] id: CHEBI:36967 name: carbonotrithioic acid def: "A chalcocarbonic acid that has formula CH2S3." [] synonym: "sulfidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "HS-CS-SH" RELATED [IUPAC:] synonym: "[CS(SH)2]" RELATED [ChEBI:] synonym: "H2CS3" RELATED [IUPAC:] synonym: "carbonotrithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trithiocarbonic acid" RELATED [ChemIDplus:] synonym: "CH2S3" RELATED FORMULA [ChEBI:] synonym: "SC(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:594-08-1 "CAS Registry Number" xref: Beilstein:1734864 "Beilstein Registry Number" xref: ChEMBL:781942 "ChEMBL COMPOUND" xref: Gmelin:164142 "Gmelin Registry Number" is_a: CHEBI:36961 is_a: CHEBI:50492 relationship: is_conjugate_acid_of CHEBI:50556 is_a: CHEBI:64708 [Term] id: CHEBI:36968 name: carbonotriselenoic acid def: "A chalcocarbonic acid that has formula CH2Se3." [] synonym: "carbonotriselenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "selenidodiselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "H2CSe3" RELATED [IUPAC:] synonym: "[CSe(SeH)2]" RELATED [ChEBI:] synonym: "triselenocarbonic acid" RELATED [IUPAC:] synonym: "HSe-CSe-SeH" RELATED [IUPAC:] synonym: "CH2Se3" RELATED FORMULA [ChEBI:] synonym: "[SeH]C([SeH])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2Se3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWGQLJWVMZCYNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1847376 "Beilstein Registry Number" is_a: CHEBI:36961 is_a: CHEBI:64708 [Term] id: CHEBI:51486 name: methyllithium def: "An alkyllithium compound that has formula CH3Li." [] synonym: "methyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "LiMe" RELATED [IUPAC:] synonym: "CH3Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Li]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3.Li/h1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSDBMFJEQPWNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:917-54-4 "CAS Registry Number" xref: NIST Chemistry WebBook:917-54-4 "CAS Registry Number" xref: Gmelin:288 "Gmelin Registry Number" xref: Beilstein:3587162 "Beilstein Registry Number" is_a: CHEBI:51462 is_a: CHEBI:64708 [Term] id: CHEBI:24722 name: hydroxymethylnitramine def: "A nitramine that has formula CH4N2O3." [] synonym: "(nitroamino)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N2O3" RELATED FORMULA [ChEBI:] synonym: "OCN[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JEXGCOGOSZPCEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0645 "UM-BBD compID" is_a: CHEBI:25543 is_a: CHEBI:64708 [Term] id: CHEBI:25296 name: methylenedinitramine def: "A nitramine that has formula CH4N4O4." [] synonym: "MEDINA" RELATED [ChemIDplus:] synonym: "N,N'-dinitromethanediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene dinitramine" RELATED [ChemIDplus:] synonym: "CH4N4O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)NCN[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMJRIUFXFAZSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0643 "UM-BBD compID" xref: ChemIDplus:1812518 "Beilstein Registry Number" xref: ChemIDplus:14168-44-6 "CAS Registry Number" is_a: CHEBI:25543 is_a: CHEBI:64708 [Term] id: CHEBI:28216 name: methylmercury chloride alt_id: CHEBI:25321 alt_id: CHEBI:6883 def: "A chlorine molecular entity that has formula CH3ClHg." [] synonym: "methylmercuric chloride" RELATED [ChemIDplus:] synonym: "MeHgCl" RELATED [ChEBI:] synonym: "monomethylmercury chloride" RELATED [NIST Chemistry WebBook:] synonym: "[HgClMe]" RELATED [ChEBI:] synonym: "CH3HgCl" RELATED [NIST Chemistry WebBook:] synonym: "chloro(methyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury methyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "chloromethylmercury" RELATED [NIST Chemistry WebBook:] synonym: "Methylmercury chloride" EXACT [KEGG COMPOUND:] synonym: "CH3ClHg" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BABMCXWQNSQAOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:1098058 "ChEMBL COMPOUND" xref: Gmelin:1932 "Gmelin Registry Number" xref: ChemIDplus:115-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:115-09-3 "CAS Registry Number" xref: ChemIDplus:3600218 "Beilstein Registry Number" xref: ChEBI:c0092 "UM-BBD compID" xref: KEGG COMPOUND:C11146 "KEGG COMPOUND" xref: KEGG COMPOUND:115-09-3 "CAS Registry Number" is_a: CHEBI:36561 relationship: has_functional_parent CHEBI:30785 is_a: CHEBI:64708 is_a: CHEBI:23117 [Term] id: CHEBI:36965 name: carbonodithioic O,S-acid def: "A carbonodithioic acid that has formula CH2OS2." [] synonym: "carbonodithioic O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidosulfanidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "HO-CS-SH" RELATED [IUPAC:] synonym: "[C(OH)S(SH)]" RELATED [ChEBI:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "OC(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOLWUPSYHWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1734863 "Beilstein Registry Number" is_a: CHEBI:36964 relationship: is_tautomer_of CHEBI:36966 is_a: CHEBI:64708 [Term] id: CHEBI:36966 name: carbonodithioic S,S-acid def: "A carbonodithioic acid that has formula CH2OS2." [] synonym: "oxidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO(SH)2]" RELATED [ChEBI:] synonym: "carbonodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HS-CO-SH" RELATED [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "SC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOLWUPSYHWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558373 "Gmelin Registry Number" is_a: CHEBI:36964 relationship: is_tautomer_of CHEBI:36965 is_a: CHEBI:64708 [Term] id: CHEBI:48148 name: 2-methylcyclotrisiloxane def: "A cyclosiloxane that has formula CH8O3Si3." [] synonym: "2-methyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH8O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJWYBFFQDXNWHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_parent_hydride CHEBI:48146 is_a: CHEBI:48144 is_a: CHEBI:64708 [Term] id: CHEBI:51492 name: methylmagnesium chloride def: "An alkylmagnesium halide that has formula CH3ClMg." [] synonym: "chloro(methyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromethylmagnesium" RELATED [ChemIDplus:] synonym: "CH3ClMg" RELATED FORMULA [ChEBI:] synonym: "C[Mg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQNMYNYHBQQZSP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:676-58-4 "CAS Registry Number" xref: Beilstein:3587199 "Beilstein Registry Number" xref: Gmelin:973 "Gmelin Registry Number" is_a: CHEBI:51487 is_a: CHEBI:64708 [Term] id: CHEBI:61308 name: carbonyl dihydrazine def: "A carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine." [] synonym: "N,N'-diaminourea" RELATED [ChemIDplus:] synonym: "carbodihydrazide" RELATED [ChemIDplus:] synonym: "N-aminohydrazinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "Carbonohydrazid" RELATED [ChEBI:] synonym: "1,3-diaminourea" RELATED [ChEBI:] synonym: "carbohydrazide" RELATED [ChemIDplus:] synonym: "carbazide" RELATED [ChemIDplus:] synonym: "hydrazinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "carbonodihydrazide" RELATED [ChEBI:] synonym: "diaminourea" RELATED [ChEBI:] synonym: "hydrazinecarbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazide hydrazinecarboxylic acid" RELATED [ChemIDplus:] synonym: "carbonylbis-hydrazine" RELATED [ChemIDplus:] synonym: "carbonic dihydrazide" RELATED [IUPAC:] synonym: "4-aminosemicarbazide" RELATED [ChemIDplus:] synonym: "carbonohydrazide" RELATED [ChemIDplus:] synonym: "N-aminohydrazine carboxamide" RELATED [ChemIDplus:] synonym: "cabazide" RELATED [NIST Chemistry WebBook:] synonym: "CH6N4O" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)NN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEVRDFDBXJMZFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:497-18-7 "CAS Registry Number" xref: ChemIDplus:497-18-7 "CAS Registry Number" xref: Reaxys:1747069 "Reaxys Registry Number" is_a: CHEBI:35363 is_a: CHEBI:64708 [Term] id: CHEBI:110423 name: clodronic acid def: "Methylene chloride in which both hydrogens are substituted by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "dichloromethylene-1,1-bisphosphonic acid" RELATED [ChEBI:] synonym: "(dichloromethylene)bisphosphonic acid" RELATED [ChEBI:] synonym: "clodronsaeure" RELATED [ChemIDplus:] synonym: "(dichloromethylene)diphosphonic acid" RELATED [ChEBI:] synonym: "dichloromethylidene diphosphonate" RELATED [ChemIDplus:] synonym: "clodronic acid" RELATED INN [ChemIDplus:] synonym: "acide clodronique" RELATED INN [ChemIDplus:] synonym: "acidum clodronicum" RELATED INN [ChemIDplus:] synonym: "(Dichloro-phosphono-methyl)-phosphonic acid" RELATED [ChEMBL:] synonym: "(dichloromethanediyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromethylene-1,1-diphosphonic acid" RELATED [ChEBI:] synonym: "acido clodronico" RELATED INN [ChemIDplus:] synonym: "clodronate" RELATED [ChemIDplus:] synonym: "CH4Cl2O6P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)C(Cl)(Cl)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00720 "DrugBank" xref: KEGG DRUG:D03545 "KEGG DRUG" xref: ChEMBL:15658873 "PubMed citation" xref: Beilstein:1876367 "Beilstein Registry Number" xref: ChEMBL:7818726 "PubMed citation" xref: ChEMBL:8421279 "PubMed citation" xref: ChemIDplus:10596-23-3 "CAS Registry Number" xref: Patent:BE672205 "Patent" is_a: CHEBI:26069 relationship: has_role CHEBI:50646 is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:59585 is_a: CHEBI:64708 [Term] id: CHEBI:64709 name: organic acid def: "Any organic molecular entity that is acidic and contains carbon in covalent linkage." [] synonym: "organic acids" RELATED [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:33307 name: thiocarboxylic acid def: "Compounds in which one or both oxygens of a carboxy group have been replaced by divalent sulfur." [] synonym: "thiocarboxylic acid" EXACT [IUPAC:] synonym: "carbothioic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarboxylic acids" RELATED [ChEBI:] synonym: "thiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 is_a: CHEBI:64709 [Term] id: CHEBI:35737 name: monothiocarboxylic acid def: "Compounds in which one oxygen of a carboxy group has been replaced by divalent sulfur; RC(=O)SH or RC(=S)OH." [] synonym: "monothiocarboxylic acid" EXACT [ChEBI:] synonym: "monothiocarboxylic acids" RELATED [ChEBI:] synonym: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "thio acid" RELATED [ChEBI:] is_a: CHEBI:33307 [Term] id: CHEBI:26952 name: thioacetic acid synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioessigsaeure" RELATED [ChEBI:] xref: KEGG COMPOUND:C01857 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30320 is_a: CHEBI:35737 [Term] id: CHEBI:16555 name: ethanethioic S-acid alt_id: CHEBI:9547 def: "A thioacetic acid that has formula C2H4OS." [] synonym: "thioacetic S-acid" RELATED [NIST Chemistry WebBook:] synonym: "acetyl mercaptan" RELATED [NIST Chemistry WebBook:] synonym: "CH3COSH" RELATED [NIST Chemistry WebBook:] synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioacetic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:507-09-5 "CAS Registry Number" xref: Gmelin:49262 "Gmelin Registry Number" xref: Beilstein:773684 "Beilstein Registry Number" xref: KEGG COMPOUND:507-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C01857 "KEGG COMPOUND" is_a: CHEBI:26952 relationship: is_tautomer_of CHEBI:46800 [Term] id: CHEBI:51280 name: S-methyl thioacetate alt_id: CHEBI:38533 alt_id: CHEBI:51279 def: "A thioester that has formula C3H6OS." [] synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methanethiol acetate" RELATED [ChemIDplus:] synonym: "methyl thioacetate" RELATED [ChemIDplus:] synonym: "thioacetic acid S-methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "methylthioacetate" RELATED [ChemIDplus:] synonym: "ethanethioic acid, S-methyl ester" RELATED [ChemIDplus:] synonym: "CH3C(O)SCH3" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethanethioate" RELATED [NIST Chemistry WebBook:] synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CSC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OATSQCXMYKYFQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1736664 "Beilstein Registry Number" xref: Gmelin:1316927 "Gmelin Registry Number" xref: ChemIDplus:1534-08-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1534-08-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16555 is_a: CHEBI:51277 [Term] id: CHEBI:38534 name: 1-(methylsulfanyl)acetaldoxime def: "An aldoxime that has formula C3H7NOS." [] synonym: "Methyl N-hydroxyacetimidothioate" RELATED [ChemIDplus:] synonym: "Methomyl oxime" RELATED [ChemIDplus:] synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(Methylthio)acetaldoxime" RELATED [ChemIDplus:] synonym: "1-(Methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "Methyl thioacetohydroxamate" RELATED [ChemIDplus:] synonym: "Methyl N-hydroxyethanimidothioate" RELATED [ChemIDplus:] synonym: "C3H7NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEVWCPZVQACAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13749-94-5 "CAS Registry Number" xref: Beilstein:1901214 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:51280 is_a: CHEBI:22307 [Term] id: CHEBI:46800 name: ethanethioic O-acid def: "A thioacetic acid that has formula C2H4OS." [] synonym: "ethanethioic O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4OS" RELATED FORMULA [ChEBI:] synonym: "CC(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1216872 "Gmelin Registry Number" xref: Beilstein:1733298 "Beilstein Registry Number" is_a: CHEBI:26952 relationship: is_tautomer_of CHEBI:16555 [Term] id: CHEBI:35736 name: dithiocarboxylic acid def: "Compounds in which both oxygens of a carboxy group have been replaced by divalent sulfur; RC(=S)SH." [] synonym: "dithio acid" RELATED [ChEBI:] synonym: "dithiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiocarboxylic acids" RELATED [ChEBI:] synonym: "dithiocarboxylic acid" EXACT [ChEBI:] is_a: CHEBI:33307 [Term] id: CHEBI:37999 name: dithiosalicylic acid def: "A dithiocarboxylic acid that has formula C7H6OS2." [] synonym: "2-hydroxybenzenecarbodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxydithiobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H6OS2" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccccc1C(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJQLEJAVGARHGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:527-89-9 "CAS Registry Number" xref: Beilstein:2828634 "Beilstein Registry Number" is_a: CHEBI:35736 relationship: has_role CHEBI:35475 [Term] id: CHEBI:64985 name: bio conjugate is_a: CHEBI:50860 [Term] id: CHEBI:64987 name: S-conjugate is_a: CHEBI:64985 [Term] id: CHEBI:65048 name: dicyclotyrosine def: "synthesized by Mycobacterium tuberculosis" [] synonym: "cYY" RELATED [SUBMITTER:] synonym: "C18H18N2O4" RELATED FORMULA [SUBMITTER:] synonym: "Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=NGPCLOGFGKJCBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19430487 "PubMed citation" is_a: CHEBI:50860 [Term] id: CHEBI:65055 name: 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol synonym: "C28H51O13P" RELATED FORMULA [SUBMITTER:] synonym: "[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:25707 name: organometallic compound def: "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." [] synonym: "metalloorganic compounds" RELATED [ChEBI:] synonym: "organometallics" RELATED [ChEBI:] synonym: "metalloorganics" RELATED [ChEBI:] synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "metalorganic compounds" RELATED [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:25706 name: organomercury compound def: "A compound containing at least one carbon-mercury bond." [] synonym: "organomercury compounds" RELATED [ChEBI:] is_a: CHEBI:25196 is_a: CHEBI:25707 [Term] id: CHEBI:33255 name: alkylmercury compound alt_id: CHEBI:2589 alt_id: CHEBI:22336 synonym: "alkylmercury compounds" RELATED [ChEBI:] synonym: "alkylmercury" RELATED [UniProt:] synonym: "Alkylmercury" RELATED [KEGG COMPOUND:] synonym: "HgR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01886 "KEGG COMPOUND" is_a: CHEBI:25706 [Term] id: CHEBI:33214 name: ethylmercurithiosalicylic acid def: "An alkylmercury compound that has formula C9H10HgO2S." [] synonym: "[(2-carboxyphenyl)sulfanyl](ethyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "[(o-carboxyphenyl)thio]ethylmercury" RELATED [ChEBI:] synonym: "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-(ethylmercuriothio)benzoic acid" RELATED [ChemIDplus:] synonym: "C9H10HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148-61-8 "CAS Registry Number" xref: ChEMBL:468920 "ChEMBL COMPOUND" xref: PDBeChem:EMT "PDBeChem" xref: Beilstein:4139322 "Beilstein Registry Number" is_a: CHEBI:33255 relationship: is_conjugate_acid_of CHEBI:33215 [Term] id: CHEBI:33204 name: ethylmercury(1+) def: "An alkylmercury compound that has formula C2H5Hg." [] synonym: "ethylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HgEt](+)" RELATED [IUPAC:] synonym: "ETHYL MERCURY ION" RELATED [PDBeChem:] synonym: "C2H5Hg" RELATED FORMULA [ChEBI:] synonym: "CC[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJOUBOKSWBMNGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3903035 "Beilstein Registry Number" xref: PDBeChem:EMC "PDBeChem" xref: Gmelin:323460 "Gmelin Registry Number" is_a: CHEBI:33255 [Term] id: CHEBI:25322 name: methylmercury compound is_a: CHEBI:33255 [Term] id: CHEBI:30786 name: dimethylmercury def: "A methylmercury compound that has formula C2H6Hg." [] synonym: "[HgMe2]" RELATED [MolBase:] synonym: "dimethylmercury" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl mercury" RELATED [ChemIDplus:] synonym: "C2H6Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CH3.Hg/h2*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=ATZBPOVXVPIOMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:593-74-8 "CAS Registry Number" xref: Beilstein:3600205 "Beilstein Registry Number" xref: Gmelin:25889 "Gmelin Registry Number" xref: MolBase:298 "MolBase" xref: ChemIDplus:593-74-8 "CAS Registry Number" is_a: CHEBI:25322 [Term] id: CHEBI:49747 name: methylmercury(1+) alt_id: CHEBI:30784 alt_id: CHEBI:49745 def: "A methylmercury compound that has formula CH3Hg." [] synonym: "methylmercury(II) cation" RELATED [ChemIDplus:] synonym: "methylmercury(II)" RELATED [IUPAC:] synonym: "CH3Hg(+)" RELATED [IUPAC:] synonym: "[HgCH3](+)" RELATED [IUPAC:] synonym: "Methylmercury II" RELATED [ChemIDplus:] synonym: "[HgMe](+)" RELATED [IUPAC:] synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "monomethylmercury cation" RELATED [ChemIDplus:] synonym: "methylmercury ion(1+)" RELATED [ChemIDplus:] synonym: "METHYL MERCURY ION" RELATED [PDBeChem:] synonym: "CH3Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3.Hg/h1H3;/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBUXSCUEGJMZAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22967-92-6 "CAS Registry Number" xref: Gmelin:1406 "Gmelin Registry Number" xref: Beilstein:3902999 "Beilstein Registry Number" xref: PDBeChem:MMC "PDBeChem" is_a: CHEBI:25322 [Term] id: CHEBI:30785 name: methylmercury(.) def: "A methylmercury compound that has formula CH3Hg." [] synonym: "monomethylmercury" RELATED [ChemIDplus:] synonym: "methylmercury" RELATED [IUPAC:] synonym: "methylmercury(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3Hg(.)" RELATED [IUPAC:] synonym: "CH3Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3.Hg/h1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWSNOOGIUMOEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16056-34-1 "CAS Registry Number" xref: Gmelin:259635 "Gmelin Registry Number" xref: Beilstein:3924923 "Beilstein Registry Number" is_a: CHEBI:25322 [Term] id: CHEBI:22648 name: arylmercury compound is_a: CHEBI:25706 [Term] id: CHEBI:49819 name: phenylmercury(.) alt_id: CHEBI:49818 alt_id: CHEBI:2865 def: "An arylmercury compound that has formula C6H5Hg." [] synonym: "PHENYLMERCURY" RELATED [PDBeChem:] synonym: "HgPh(.)" RELATED [IUPAC:] synonym: "phenylmercury(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNLOVYDMCVNRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PHG "PDBeChem" xref: Gmelin:240565 "Gmelin Registry Number" is_a: CHEBI:22648 [Term] id: CHEBI:30787 name: phenylmercury(1+) def: "An arylmercury compound that has formula C6H5Hg." [] synonym: "phenylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl mercury(1+)" RELATED [ChemIDplus:] synonym: "[HgPh](+)" RELATED [IUPAC:] synonym: "phenylmercury(II)" RELATED [IUPAC:] synonym: "C6H5Hg" RELATED FORMULA [ChEBI:] synonym: "[Hg+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BODKAQWWZBLGOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23172-37-4 "CAS Registry Number" xref: Gmelin:260971 "Gmelin Registry Number" xref: ChEMBL:997217 "ChEMBL COMPOUND" is_a: CHEBI:22648 [Term] id: CHEBI:27684 name: phenylmercury acetate alt_id: CHEBI:26000 alt_id: CHEBI:8101 def: "An arylmercury compound that has formula C8H8HgO2." [] synonym: "acetato(phenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl mercuric acetate" RELATED [ChemIDplus:] synonym: "phenylmercuric acetate" RELATED [ChemIDplus:] synonym: "phenylmercury(II) acetate" RELATED [ChemIDplus:] synonym: "Phenylmercury acetate" EXACT [KEGG COMPOUND:] synonym: "C8H8HgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEBWQGVWTUSTLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:83357 "Gmelin Registry Number" xref: NIST Chemistry WebBook:62-38-4 "CAS Registry Number" xref: ChEMBL:857837 "ChEMBL COMPOUND" xref: ChemIDplus:62-38-4 "CAS Registry Number" xref: Beilstein:3662930 "Beilstein Registry Number" xref: ChEBI:c0093 "UM-BBD compID" xref: KEGG COMPOUND:62-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C11151 "KEGG COMPOUND" is_a: CHEBI:22648 is_a: CHEBI:22712 [Term] id: CHEBI:39152 name: mercury difulminate def: "An organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive." [] synonym: "fulminic acid, mercury(2+) salt" RELATED [ChemIDplus:] synonym: "mercury(II) fulminate" RELATED [ChemIDplus:] synonym: "Hg(CNO)2" RELATED [ChEBI:] synonym: "mercury difulminate" EXACT [ChemIDplus:] synonym: "fulminic acid, mercury(II) salt" RELATED [ChemIDplus:] synonym: "mercury fulminate" RELATED [ChemIDplus:] synonym: "O-N#C-Hg-C#N-O" RELATED [ChEBI:] synonym: "Quecksilber(II)-fulminat" RELATED [ChEBI:] synonym: "fulminate of mercury" RELATED [ChemIDplus:] synonym: "Knallquecksilber" RELATED [ChEBI:] synonym: "bis[(oxidoazanylidyne)methyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HgN2O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]#C[Hg]C#[N+][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CNO.Hg/c2*1-2-3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MHWLNQBTOIYJJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217873 "Gmelin Registry Number" xref: ChemIDplus:628-86-4 "CAS Registry Number" xref: Wikipedia:Mercury(II)_fulminate "Wikipedia" xref: CiteXplore:1453170 "PubMed citation" xref: Reaxys:3912423 "Reaxys Registry Number" xref: Gmelin:139745 "Gmelin Registry Number" xref: CiteXplore:9624808 "PubMed citation" is_a: CHEBI:25706 relationship: has_role CHEBI:63490 [Term] id: CHEBI:25717 name: organotin compound synonym: "stannanes" RELATED [ChEBI:] synonym: "organotin compounds" RELATED [ChEBI:] is_a: CHEBI:27008 is_a: CHEBI:25707 [Term] id: CHEBI:22966 name: butylstannane def: "An organotin compound that has formula C4H12Sn." [] synonym: "butylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "[Sn(Bu)H3]" RELATED [ChEBI:] synonym: "Sn(Bu)H3" RELATED [IUPAC:] synonym: "Butyltin" RELATED [UM-BBD:] synonym: "MBT" RELATED [UM-BBD:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FAOSYNUKPVJLNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4123112 "Beilstein Registry Number" xref: Gmelin:240042 "Gmelin Registry Number" xref: UM-BBD:c0583 "UM-BBD compID" xref: ChemIDplus:78763-54-9 "CAS Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:22843 name: 1-stannylbutan-2-ol def: "A 1-stannylbutan-2-ol carrying no other substituents on the tin atom." [] synonym: "beta-Hydroxybutyltin" RELATED [UM-BBD:] synonym: "1-stannylbutan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLBXVNTGOKRDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0584 "UM-BBD compID" relationship: has_parent_hydride CHEBI:22966 is_a: CHEBI:61368 [Term] id: CHEBI:30538 name: dimethylstannane def: "An organotin compound that has formula C2H8Sn." [] synonym: "Dimethyltin dihydride" RELATED [NIST Chemistry WebBook:] synonym: "[SnH2Me2]" RELATED [ChEBI:] synonym: "SnH2Me2" RELATED [IUPAC:] synonym: "dimethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CH3.Sn.2H/h2*1H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDJFNYEWKDJJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2067-76-7 "CAS Registry Number" xref: Beilstein:4122992 "Beilstein Registry Number" xref: ChemIDplus:2067-76-7 "CAS Registry Number" xref: Gmelin:141435 "Gmelin Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:27086 name: tributylstannane def: "An organotin compound that has formula C12H28Sn." [] synonym: "TBT" RELATED [UM-BBD:] synonym: "Tri-n-butyltin" RELATED [UM-BBD:] synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "[Sn(Bu)3H]" RELATED [ChEBI:] synonym: "SnBu3H" RELATED [IUPAC:] synonym: "Tributyltin" RELATED [ChemIDplus:] synonym: "Tri-n-butyltin hydride" RELATED [NIST Chemistry WebBook:] synonym: "C12H28Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DBGVGMSCBYYSLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:688-73-3 "CAS Registry Number" xref: Beilstein:3587329 "Beilstein Registry Number" xref: NIST Chemistry WebBook:688-73-3 "CAS Registry Number" xref: Gmelin:4258 "Gmelin Registry Number" xref: ChEMBL:798558 "ChEMBL COMPOUND" xref: ChEBI:c0579 "UM-BBD compID" is_a: CHEBI:25717 [Term] id: CHEBI:22842 name: 1-(dibutylstannyl)butan-2-ol def: "A 1-stannylbutan-2-ol carrying two butyl groups on the tin atom." [] synonym: "1-(dibutylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxybutyldibutyltin" RELATED [UM-BBD:] synonym: "C12H28OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](CCCC)(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IPGXTLBBSOMERK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0580 "UM-BBD compID" relationship: has_parent_hydride CHEBI:27086 is_a: CHEBI:61368 [Term] id: CHEBI:23686 name: dibutylstannane def: "An organotin compound that has formula C8H20Sn." [] synonym: "DBT" RELATED [UM-BBD:] synonym: "dibutyltin" RELATED [UM-BBD:] synonym: "dibutylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "SnBu2H2" RELATED [IUPAC:] synonym: "[Sn(Bu)2H2]" RELATED [ChEBI:] synonym: "di-n-butyltin" RELATED [ChemIDplus:] synonym: "C8H20Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WCRDXYSYPCEIAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:122928 "Gmelin Registry Number" xref: ChemIDplus:1002-53-5 "CAS Registry Number" xref: UM-BBD:c0581 "UM-BBD compID" xref: Beilstein:4123669 "Beilstein Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:22841 name: 1-(butylstannyl)butan-2-ol def: "A 1-stannylbutan-2-ol carrying a butyl substituent on the tin atom." [] synonym: "beta-Hydroxybutylbutyltin" RELATED [UM-BBD:] synonym: "1-(butylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CXSDIAMLMPWFRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0582 "UM-BBD compID" relationship: has_parent_hydride CHEBI:23686 is_a: CHEBI:61368 [Term] id: CHEBI:27139 name: triphenyltin(1+) def: "An organotin compound that has formula C18H15Sn." [] synonym: "SnPh3(+)" RELATED [ChEBI:] synonym: "triphenylstannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Triphenyltin" RELATED [UM-BBD:] synonym: "Fentin" RELATED [ChemIDplus:] synonym: "[SnPh3](+)" RELATED [ChEBI:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRCDWHXULVEFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:336769 "Gmelin Registry Number" xref: ChemIDplus:668-34-8 "CAS Registry Number" xref: Beilstein:3907538 "Beilstein Registry Number" xref: ChEBI:c0696 "UM-BBD compID" is_a: CHEBI:25717 relationship: has_role CHEBI:22583 [Term] id: CHEBI:23838 name: diphenylstannane def: "An organotin compound that has formula C12H12Sn." [] synonym: "[SnH2Ph2]" RELATED [ChEBI:] synonym: "diphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "SnH2Ph2" RELATED [IUPAC:] synonym: "Diphenyltin" RELATED [UM-BBD:] synonym: "C12H12Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKCZXVODRKOWIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:241391 "Gmelin Registry Number" xref: ChemIDplus:1011-95-6 "CAS Registry Number" xref: ChEBI:c0697 "UM-BBD compID" xref: Beilstein:4933262 "Beilstein Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:39293 name: organotin pesticide is_a: CHEBI:25717 [Term] id: CHEBI:39292 name: organotin acaricide is_a: CHEBI:39293 relationship: has_role CHEBI:22153 [Term] id: CHEBI:2959 name: azocyclotin def: "An organotin acaricide that has formula C20H35N3Sn." [] synonym: "(1H-1,2,4-triazolyl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "(1H-1,2,4-triazol-1-yl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "Peropal" RELATED [ChemIDplus:] synonym: "tricyclohexyl(1H-1,2,4-triazol-1-yl)tin" EXACT IUPAC_NAME [IUPAC:] synonym: "Azocyclotin" EXACT [KEGG COMPOUND:] synonym: "1-(tricyclohexylstannyl)-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin" RELATED [ChemIDplus:] synonym: "C20H35N3Sn" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONHBDDJJTDTLIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41083-11-8 "CAS Registry Number" xref: KEGG COMPOUND:41083-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C11092 "KEGG COMPOUND" xref: ChEMBL:882593 "ChEMBL COMPOUND" xref: Beilstein:621636 "Beilstein Registry Number" is_a: CHEBI:39292 is_a: CHEBI:35727 [Term] id: CHEBI:4036 name: cyhexatin def: "An organotin acaricide that has formula C18H34OSn." [] synonym: "Cyhexatin" EXACT [KEGG COMPOUND:] synonym: "tricyclohexylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxytricyclohexylstannane" RELATED [ChemIDplus:] synonym: "tricyclohexylhydroxystannane" RELATED [ChemIDplus:] synonym: "tricyclohexyltin hydroxide" RELATED [ChemIDplus:] synonym: "Tricyclohexylzinnhydroxid" RELATED [ChemIDplus:] synonym: "tricyclohexylstannium hydroxide" RELATED [ChemIDplus:] synonym: "tricyclohexylhydroxytin" RELATED [ChemIDplus:] synonym: "C18H34OSn" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCMMILVIRZAPLE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13121-70-5 "CAS Registry Number" xref: Gmelin:31094 "Gmelin Registry Number" xref: ChemIDplus:13121-70-5 "CAS Registry Number" xref: Beilstein:6099492 "Beilstein Registry Number" xref: KEGG COMPOUND:C11093 "KEGG COMPOUND" xref: ChEMBL:1329784 "ChEMBL COMPOUND" is_a: CHEBI:39292 [Term] id: CHEBI:39294 name: fenbutatin oxide def: "An organotin acaricide that has formula C60H78OSn2." [] synonym: "fenbutatin oxide" EXACT [ChemIDplus:] synonym: "bis(tris(2-methyl-2-phenylpropyl)tin)oxide" RELATED [ChemIDplus:] synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" RELATED [ChemIDplus:] synonym: "Torque" RELATED [ChemIDplus:] synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Vendex" RELATED [ChemIDplus:] synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" RELATED [ChemIDplus:] synonym: "SD 14114" RELATED [ChemIDplus:] synonym: "C60H78OSn2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HOXINJBQVZWYGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13356-08-6 "CAS Registry Number" xref: ChemIDplus:13356-08-6 "CAS Registry Number" xref: ChemIDplus:4097400 "Beilstein Registry Number" xref: Gmelin:27103 "Gmelin Registry Number" xref: Gmelin:1825781 "Gmelin Registry Number" xref: Gmelin:1585258 "Gmelin Registry Number" xref: ChEMBL:996779 "ChEMBL COMPOUND" is_a: CHEBI:39292 [Term] id: CHEBI:30473 name: triphenylstannanol def: "An organotin compound that has formula C18H16OSn." [] synonym: "triphenyltin hydroxide" RELATED [ChemIDplus:] synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn(OH)Ph3" RELATED [IUPAC:] synonym: "hydroxytriphenyltin" RELATED [NIST Chemistry WebBook:] synonym: "hydroxytriphenylstannane" RELATED [NIST Chemistry WebBook:] synonym: "[Sn(OH)Ph3]" RELATED [MolBase:] synonym: "C18H16OSn" RELATED FORMULA [ChEBI:] synonym: "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76-87-9 "CAS Registry Number" xref: NIST Chemistry WebBook:76-87-9 "CAS Registry Number" xref: MolBase:332 "MolBase" xref: Gmelin:7194 "Gmelin Registry Number" xref: Beilstein:4139186 "Beilstein Registry Number" xref: ChEMBL:558930 "ChEMBL COMPOUND" is_a: CHEBI:25717 [Term] id: CHEBI:30420 name: tetramethyltin def: "An organotin compound that has formula C4H12Sn." [] synonym: "(CH3)4Sn" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyltin" EXACT IUPAC_NAME [IUPAC:] synonym: "[SnMe4]" RELATED [MolBase:] synonym: "SnMe4" RELATED [IUPAC:] synonym: "tetramethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CH3.Sn/h4*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=VXKWYPOMXBVZSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1938 "Gmelin Registry Number" xref: MolBase:817 "MolBase" xref: ChemIDplus:594-27-4 "CAS Registry Number" xref: NIST Chemistry WebBook:594-27-4 "CAS Registry Number" xref: Beilstein:3647887 "Beilstein Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:30537 name: triphenylstannane def: "An organotin compound that has formula C18H16Sn." [] synonym: "hydridotriphenyltin" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin hydride" RELATED [NIST Chemistry WebBook:] synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "[SnHPh3]" RELATED [ChEBI:] synonym: "triphenyltin" RELATED [ChemIDplus:] synonym: "SnHPh3" RELATED [IUPAC:] synonym: "C18H16Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NFHRNKANAAGQOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:892-20-6 "CAS Registry Number" xref: Beilstein:3544353 "Beilstein Registry Number" xref: Gmelin:6741 "Gmelin Registry Number" xref: ChemIDplus:892-20-6 "CAS Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:30472 name: triphenylstannate(1-) def: "An organotin compound that has formula C18H15Sn." [] synonym: "[SnPh3](-)" RELATED [MolBase:] synonym: "triphenylstannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SnPh3(-)" RELATED [IUPAC:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBGJQBBJOIDLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:307974 "Gmelin Registry Number" xref: MolBase:805 "MolBase" is_a: CHEBI:25717 [Term] id: CHEBI:61368 name: 1-stannylbutan-2-ols def: "Organotin compounds in which the tin atom is bonded to a 2-hydroxybutyl group" [] synonym: "stannylbutanols" RELATED [ChEBI:] is_a: CHEBI:25717 [Term] id: CHEBI:33586 name: organolead compound def: "A compound containing at least one carbon-lead bond." [] synonym: "organolead compounds" RELATED [ChEBI:] is_a: CHEBI:25707 is_a: CHEBI:33585 [Term] id: CHEBI:30183 name: tetramethyllead def: "An organolead compound that has formula C4H12Pb." [] synonym: "tetramethylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "PbMe4" RELATED [IUPAC:] synonym: "Bleitetramethyl" RELATED [ChEBI:] synonym: "tetramethyl lead" RELATED [ChemIDplus:] synonym: "TML" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "lead tetramethyl" RELATED [ChemIDplus:] synonym: "C4H12Pb" RELATED FORMULA [ChEBI:] synonym: "C[Pb](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CH3.Pb/h4*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=XOOGZRUBTYCLHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2491 "Gmelin Registry Number" xref: ChemIDplus:75-74-1 "CAS Registry Number" xref: ChemIDplus:3902986 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-74-1 "CAS Registry Number" is_a: CHEBI:33586 [Term] id: CHEBI:30184 name: tetraphenyllead def: "An organolead compound that has formula C24H20Pb." [] synonym: "PbPh4" RELATED [IUPAC:] synonym: "tetraphenyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20Pb" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJSMHDYLOJVKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:595-89-1 "CAS Registry Number" xref: NIST Chemistry WebBook:595-89-1 "CAS Registry Number" is_a: CHEBI:33586 [Term] id: CHEBI:35409 name: organochromium compound def: "A compound containing at least one carbon-chromium bond." [] synonym: "organochromium compounds" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:25707 [Term] id: CHEBI:30677 name: chromocene def: "An organochromium compound that has formula C10H10Cr." [] synonym: "[Cr(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)chromium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromocene" EXACT [IUPAC:] synonym: "C10H10Cr" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Cr]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=OXPNGPODCRFNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1271-24-5 "CAS Registry Number" xref: Gmelin:3366 "Gmelin Registry Number" xref: ChemIDplus:1271-24-5 "CAS Registry Number" is_a: CHEBI:35409 is_a: CHEBI:51002 [Term] id: CHEBI:33031 name: hexacarbonylchromium def: "An organochromium compound that has formula C6CrO6." [] synonym: "hexacarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(CO)6" RELATED [IUPAC:] synonym: "hexacarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cr(CO)6]" RELATED [MolBase:] synonym: "chromium hexacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "C6CrO6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CO.Cr/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KOTQLLUQLXWWDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:56 "MolBase" xref: Gmelin:3976 "Gmelin Registry Number" xref: ChemIDplus:13007-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13007-92-6 "CAS Registry Number" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:30640 name: hexacyanochromate(3-) def: "An organochromium compound that has formula C6CrN6." [] synonym: "hexacyanidochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cr(CN)6](3-)" RELATED [MolBase:] synonym: "hexacyanidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6CrN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Cr/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVBWJHXNWGLGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3895 "Gmelin Registry Number" xref: MolBase:208 "MolBase" is_a: CHEBI:35409 [Term] id: CHEBI:33032 name: pentacarbonylchromate(2-) def: "An organochromium compound that has formula C5CrO5." [] synonym: "pentacarbonylchromate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cr(CO)5](2-)" RELATED [MolBase:] synonym: "pentacarbonylchromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5CrO5" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CO.Cr/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZBDLQHDRJCIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:328124 "Gmelin Registry Number" xref: MolBase:365 "MolBase" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:33029 name: tetracarbonylchromate(4-) def: "An organochromium compound that has formula C4CrO4." [] synonym: "[Cr(CO)4](4-)" RELATED [MolBase:] synonym: "tetracarbonylchromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylchromate(-IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr-4](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CO.Cr/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LRYJBICFSWTMQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:364 "MolBase" xref: Gmelin:1242881 "Gmelin Registry Number" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:33030 name: tetracarbonylchromium def: "An organochromium compound that has formula C4CrO4." [] synonym: "[Cr(CO)4]" RELATED [IUPAC:] synonym: "tetracarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(CO)4" RELATED [IUPAC:] synonym: "tetracarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CO.Cr/c4*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=SDRFORYLNWLITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3160 "Gmelin Registry Number" xref: NIST Chemistry WebBook:56110-59-9 "CAS Registry Number" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:51175 name: organoaluminium compound def: "A compound containing at least one carbon-aluminium bond." [] synonym: "organoaluminium compounds" RELATED [ChEBI:] synonym: "organoaluminum compound" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51180 name: organoberyllium compound def: "A compound containing at least one carbon-beryllium bond." [] synonym: "organoberyllium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51181 name: organocobalt compound def: "A compound containing at least one carbon-cobalt bond." [] synonym: "organocobalt compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51182 name: organocopper compound def: "A compound containing at least one carbon-copper bond." [] synonym: "organocopper compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51183 name: organocadmium compound def: "A compound containing at least one carbon-cadmium bond." [] synonym: "organocadmium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51184 name: organogold compound def: "A compound containing at least one carbon-gold bond." [] synonym: "organogold compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51185 name: organoiron compound def: "A compound containing at least one carbon-iron bond." [] synonym: "organoiron compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51186 name: organolithium compound def: "A compound containing at least one carbon-lithium bond." [] synonym: "organolithium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 is_a: CHEBI:51511 [Term] id: CHEBI:51462 name: alkyllithium compound def: "An organolithium compound where an alkyl group is bound to a lithium atom." [] is_a: CHEBI:51186 [Term] id: CHEBI:51468 name: ethyllithium def: "An alkyllithium compound that has formula C2H5Li." [] synonym: "ethyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl lithium" RELATED [NIST Chemistry WebBook:] synonym: "LiEt" RELATED [IUPAC:] synonym: "C2H5Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Li]CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5.Li/c1-2;/h1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHLJVCOVBYQQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:738 "Gmelin Registry Number" xref: NIST Chemistry WebBook:811-49-4 "CAS Registry Number" xref: ChemIDplus:811-49-4 "CAS Registry Number" xref: Beilstein:3587196 "Beilstein Registry Number" is_a: CHEBI:51462 [Term] id: CHEBI:51469 name: butyllithium def: "An alkyllithium compound that has formula C4H9Li." [] synonym: "butyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl lithium" RELATED [NIST Chemistry WebBook:] synonym: "LiBu" RELATED [IUPAC:] synonym: "C4H9Li" RELATED FORMULA [ChEBI:] synonym: "[Li]CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MZRVEZGGRBJDDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1846 "Gmelin Registry Number" xref: Beilstein:1209227 "Beilstein Registry Number" xref: ChemIDplus:109-72-8 "CAS Registry Number" xref: NIST Chemistry WebBook:109-72-8 "CAS Registry Number" is_a: CHEBI:51462 [Term] id: CHEBI:51463 name: alkenyllithium compound def: "An organolithium compound where an alkenyl group is bound to a lithium atom." [] synonym: "alkenyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 [Term] id: CHEBI:51472 name: vinyllithium def: "An alkenyllithium compound that has formula C2H3Li." [] synonym: "ethenyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3Li" RELATED FORMULA [ChEBI:] synonym: "[Li]C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3.Li/c1-2;/h1H,2H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOLTJPQCISRTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587231 "Beilstein Registry Number" xref: Gmelin:723 "Gmelin Registry Number" xref: ChemIDplus:917-57-7 "CAS Registry Number" is_a: CHEBI:51466 is_a: CHEBI:51463 [Term] id: CHEBI:51485 name: isopropenyllithium def: "An alkenyllithium compound that has formula C3H5Li." [] synonym: "(1-methylethenyl)lithium" RELATED [IUPAC:] synonym: "prop-1-en-2-yllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5Li" RELATED FORMULA [ChEBI:] synonym: "[Li]C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5.Li/c1-3-2;/h1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=VXNJNMSEJLGMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098288 "Beilstein Registry Number" xref: Gmelin:163996 "Gmelin Registry Number" is_a: CHEBI:51463 [Term] id: CHEBI:51464 name: alkynyllithium compound def: "An organolithium compound where an alkynyl group is bound to a lithium atom." [] synonym: "alkynyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 [Term] id: CHEBI:51473 name: prop-1-ynyllithium def: "An alkynyllithium compound that has formula C3H3Li." [] synonym: "1-propynyllithium" RELATED [ChemIDplus:] synonym: "prop-1-yn-1-yllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3Li" RELATED FORMULA [ChEBI:] synonym: "[Li]C#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3.Li/c1-3-2;/h1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRQSAQPASDQAJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4529-04-8 "CAS Registry Number" xref: Gmelin:1509 "Gmelin Registry Number" xref: Beilstein:3587240 "Beilstein Registry Number" is_a: CHEBI:51464 [Term] id: CHEBI:51481 name: ethynyllithium def: "An alkynyllithium compound that has formula C2HLi." [] synonym: "ethynyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium hydrogenacetylide" RELATED [ChemIDplus:] synonym: "lithium acetylenide" RELATED [ChEBI:] synonym: "C2HLi" RELATED FORMULA [ChEBI:] synonym: "[Li]C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H.Li/c1-2;/h1H;" RELATED InChI [ChEBI:] synonym: "InChIKey=AGUDKYVAXRDJLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:969178 "Beilstein Registry Number" xref: Gmelin:141244 "Gmelin Registry Number" xref: ChemIDplus:1111-64-4 "CAS Registry Number" is_a: CHEBI:51464 [Term] id: CHEBI:51465 name: aryllithium compound def: "An organolithium compound where an aryl group is bound to a lithium atom." [] synonym: "aryllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 [Term] id: CHEBI:51470 name: phenyllithium def: "An aryllithium compound that has formula C6H5Li." [] synonym: "LiPh" RELATED [NIST Chemistry WebBook:] synonym: "phenyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Li]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=NHKJPPKXDNZFBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:591-51-5 "CAS Registry Number" xref: ChemIDplus:591-51-5 "CAS Registry Number" xref: Gmelin:2849 "Gmelin Registry Number" xref: Beilstein:506502 "Beilstein Registry Number" is_a: CHEBI:51465 [Term] id: CHEBI:51471 name: 9H-fluoren-9-yllithium def: "An aryllithium compound that has formula C13H9Li." [] synonym: "9H-fluoren-9-yllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9Li" RELATED FORMULA [ChEBI:] synonym: "[Li]C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;" RELATED InChI [ChEBI:] synonym: "InChIKey=AMYVJTAMFWGYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:51677 "Gmelin Registry Number" xref: Beilstein:3128850 "Beilstein Registry Number" xref: ChemIDplus:881-04-9 "CAS Registry Number" is_a: CHEBI:51465 [Term] id: CHEBI:51466 name: vinyllithium compound def: "Vinyllithium and its substutution derivatives." [] synonym: "vinyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 [Term] id: CHEBI:51482 name: trifluorovinyllithium def: "A vinyllithium compound that has formula C2F3Li." [] synonym: "(trifluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F3Li" RELATED FORMULA [ChEBI:] synonym: "[Li]C(F)=C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F3.Li/c3-1-2(4)5;" RELATED InChI [ChEBI:] synonym: "InChIKey=JPRWLTIIUDZUTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4125051 "Beilstein Registry Number" xref: Gmelin:130655 "Gmelin Registry Number" is_a: CHEBI:51466 [Term] id: CHEBI:51483 name: (1-fluorovinyl)lithium def: "A vinyllithium compound that has formula C2H2FLi." [] synonym: "(1-fluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2FLi" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])=C([Li])F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2F.Li/c1-2-3;/h1H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=YFYSTVUGDGJJJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4123679 "Beilstein Registry Number" is_a: CHEBI:51466 [Term] id: CHEBI:59557 name: 1-ethoxy-1-lithioethene def: "A vinyllithium compound bearing an ethoxy group at the 1-position." [] synonym: "1-ethoxyvinyllithium" RELATED [ChEBI:] synonym: "alpha-ethoxyvinyllithium" RELATED [ChEBI:] synonym: "(1-ethoxyethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ethoxy vinyllithium" RELATED [ChEBI:] synonym: "1-ethoxyvinyl lithium" RELATED [ChEBI:] synonym: "C4H7LiO" RELATED FORMULA [ChEBI:] synonym: "[Li]C(=C)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O.Li/c1-3-5-4-2;/h1,4H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=HWKMEEXAVJYDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4124594 "Beilstein Registry Number" is_a: CHEBI:51466 [Term] id: CHEBI:51187 name: organomagnesium compound def: "A compound containing at least one carbon-magnesium bond." [] synonym: "organomagnesium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51236 name: organomagnesium halide def: "An organomagnesium compound where the magnesium atom is bound to a halogen atom." [] synonym: "organomagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51187 [Term] id: CHEBI:51487 name: alkylmagnesium halide def: "An organomagnesium halide where the organyl group is an alkyl group." [] synonym: "alkylmagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51236 [Term] id: CHEBI:51239 name: ethylmagnesium chloride def: "An alkylmagnesium halide that has formula C2H5ClMg." [] synonym: "chloro(ethyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroethylmagnesium" RELATED [ChemIDplus:] synonym: "C2H5ClMg" RELATED FORMULA [ChEBI:] synonym: "CC[Mg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWNJJACKPNTXHY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:25601 "Gmelin Registry Number" xref: ChemIDplus:2386-64-3 "CAS Registry Number" xref: Beilstein:3647886 "Beilstein Registry Number" relationship: has_role CHEBI:51237 is_a: CHEBI:51487 [Term] id: CHEBI:51488 name: arylmagnesium halide def: "An organomagnesium halide where the organyl group is an aryl group." [] synonym: "arylmagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51236 [Term] id: CHEBI:51238 name: phenylmagnesium bromide def: "An arylmagnesium halide that has formula C6H5BrMg." [] synonym: "bromo(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "bromophenylmagnesium" RELATED [ChemIDplus:] synonym: "C6H5BrMg" RELATED FORMULA [ChEBI:] synonym: "Br[Mg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRQGKOBLBYXFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:3008 "Gmelin Registry Number" xref: ChemIDplus:100-58-3 "CAS Registry Number" xref: Beilstein:606081 "Beilstein Registry Number" relationship: has_role CHEBI:51237 is_a: CHEBI:51488 [Term] id: CHEBI:51490 name: phenylmagnesium chloride def: "An arylmagnesium halide that has formula C6H5ClMg." [] synonym: "chloro(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorophenylmagnesium" RELATED [ChemIDplus:] synonym: "C6H5ClMg" RELATED FORMULA [ChEBI:] synonym: "Cl[Mg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQONLASZRVFGHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3539734 "Beilstein Registry Number" xref: Gmelin:3047 "Gmelin Registry Number" xref: ChemIDplus:100-59-4 "CAS Registry Number" is_a: CHEBI:51488 [Term] id: CHEBI:51188 name: organonickel compound def: "A compound containing at least one carbon-nickel bond." [] synonym: "organonickel compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51189 name: organopalladium compound def: "A compound containing at least one carbon-palladium bond." [] synonym: "organopalladium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51190 name: organoplatinum compound def: "A compound containing at least one carbon-platinum bond." [] synonym: "organoplatinum compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51191 name: organosilver compound def: "A compound containing at least one carbon-silver bond." [] synonym: "organosilver compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51192 name: organotitanium compound def: "A compound containing at least one carbon-titanium bond." [] synonym: "organotitanium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51493 name: organorhodium compound def: "A compound containing at least one carbon-rhodium bond." [] synonym: "organorhodium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 is_a: CHEBI:33889 [Term] id: CHEBI:51504 name: rhodium carbene def: "An organorhodium compound containing a carbon-rhodium double bond." [] synonym: "rhodium carbenes" RELATED [ChEBI:] is_a: CHEBI:51493 [Term] id: CHEBI:51505 name: chloro(diphenylmethylidene)bis[tris(isopropyl)phosphane]rhodium def: "A rhodium carbene that has formula C31H52ClP2Rh." [] synonym: "[Rh(=CPh2)Cl(PiPr3)2]" RELATED [ChEBI:] synonym: "chloro(diphenylmethylidene)bis[tris(1-methylethyl)phosphane]rhodium" RELATED [IUPAC:] synonym: "chlorido(diphenylmethylidene)bis[tris(propan-2-yl)phosphane]rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52ClP2Rh" RELATED FORMULA [ChEBI:] synonym: "CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c1ccccc1)[P-](C(C)C)(C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10.2C9H21P.ClH.Rh/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7(2)10(8(3)4)9(5)6;;/h1-10H;2*7-9H,1-6H3;1H;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDWDAOLXSJPJRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:909656 "Gmelin Registry Number" is_a: CHEBI:51504 [Term] id: CHEBI:51508 name: carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium def: "A rhodium carbene that has formula C11H15N2ORh." [] synonym: "carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N2ORh" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2.C5H5.CO.Rh/c1-6-3-4-7(2)5-6;1-2-4-5-3-1;1-2;/h3-4H2,1-2H3;1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QFYVNJDIDAQHEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:794506 "Gmelin Registry Number" is_a: CHEBI:51504 [Term] id: CHEBI:51513 name: diiodo(methyl)bis(triphenylphosphane)rhodium def: "An organorhodium compound that has formula C37H33I2P2Rh." [] synonym: "diiodido(methyl)bis(triphenylphosphane)rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "[RhI2Me(PPh3)2]" RELATED [MolBase:] synonym: "C37H33I2P2Rh" RELATED FORMULA [ChEBI:] synonym: "C[Rh++](I)(I)([P-](c1ccccc1)(c1ccccc1)c1ccccc1)[P-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H15P.CH3.2HI.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h2*1-15H;1H3;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJSLRCCBFZOLNW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1390219 "Gmelin Registry Number" xref: Gmelin:1201402 "Gmelin Registry Number" xref: MolBase:445 "MolBase" xref: Beilstein:4611528 "Beilstein Registry Number" is_a: CHEBI:51493 [Term] id: CHEBI:51494 name: organozinc compound def: "A compound containing at least one carbon-zinc bond." [] synonym: "organozinc compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51495 name: dialkylzinc compound def: "An organozinc compound where the zinc atom is bound to two alkyl groups." [] synonym: "dialkylzinc compounds" RELATED [ChEBI:] is_a: CHEBI:51494 [Term] id: CHEBI:51496 name: diethylzinc def: "A dialkylzinc compound that has formula C4H10Zn." [] synonym: "zinc diethyl" RELATED [NIST Chemistry WebBook:] synonym: "zinc ethide" RELATED [ChemIDplus:] synonym: "Diethylzink" RELATED [ChEBI:] synonym: "zinc ethyl" RELATED [NIST Chemistry WebBook:] synonym: "DEZ" RELATED [ChEBI:] synonym: "ZnEt2" RELATED [IUPAC:] synonym: "diethyl zinc" RELATED [ChemIDplus:] synonym: "diethylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinkdiethyl" RELATED [ChEBI:] synonym: "(C2H5)2Zn" RELATED [NIST Chemistry WebBook:] synonym: "C4H10Zn" RELATED FORMULA [ChEBI:] synonym: "CC[Zn]CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=HQWPLXHWEZZGKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:557-20-0 "CAS Registry Number" xref: Beilstein:3587207 "Beilstein Registry Number" xref: ChemIDplus:557-20-0 "CAS Registry Number" xref: Gmelin:2178 "Gmelin Registry Number" is_a: CHEBI:51495 [Term] id: CHEBI:51497 name: dimethylzinc def: "A dialkylzinc compound that has formula C2H6Zn." [] synonym: "methylzinc" RELATED [ChemIDplus:] synonym: "Dimethylzink" RELATED [ChEBI:] synonym: "dimethylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2Zn" RELATED [NIST Chemistry WebBook:] synonym: "ZnMe2" RELATED [IUPAC:] synonym: "dimethyl zinc" RELATED [ChemIDplus:] synonym: "C2H6Zn" RELATED FORMULA [ChEBI:] synonym: "C[Zn]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CH3.Zn/h2*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587195 "Beilstein Registry Number" xref: ChemIDplus:544-97-8 "CAS Registry Number" xref: NIST Chemistry WebBook:544-97-8 "CAS Registry Number" xref: Gmelin:25090 "Gmelin Registry Number" is_a: CHEBI:51495 [Term] id: CHEBI:51501 name: diarylzinc compound def: "An organozinc compound where the zinc atom is bound to two aryl groups." [] synonym: "diarylzinc compounds" RELATED [ChEBI:] is_a: CHEBI:51494 [Term] id: CHEBI:51499 name: diphenylzinc def: "A diarylzinc compound that has formula C12H10Zn." [] synonym: "diphenylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylzink" RELATED [ChEBI:] synonym: "ZnPh2" RELATED [IUPAC:] synonym: "C12H10Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=MKRVHLWAVKJBFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:28161 "Gmelin Registry Number" xref: Beilstein:3603125 "Beilstein Registry Number" xref: ChemIDplus:1078-58-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1078-58-6 "CAS Registry Number" is_a: CHEBI:51501 [Term] id: CHEBI:51503 name: (eta(5)-cyclopentadienyl)methylzinc def: "An organozinc compound that has formula C6H8Zn." [] synonym: "(cyclopentadienyl)methylzinc" RELATED [MolBase:] synonym: "[ZnMeCp]" RELATED [MolBase:] synonym: "(eta(5)-cyclopentadienyl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "(eta(5)-cyclopenta-2,4-dien-1-yl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8Zn" RELATED FORMULA [ChEBI:] synonym: "C[Zn]1234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=UASAEBJBLIDILG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142021 "Gmelin Registry Number" xref: MolBase:1642 "MolBase" is_a: CHEBI:51494 [Term] id: CHEBI:52647 name: organoiridium compound def: "A compound containing at least one carbon-iridium bond." [] synonym: "organoiridium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 [Term] id: CHEBI:51498 name: (CS)2Ir(mu-Cl)2Ir(CS)2 def: "mu-chloro-bridged dimer of iridium(III) bis [3-(benzothiazol-2-yl)-7-(diethylamino)coumarin)]" [] synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium(III)" RELATED [ChEBI:] synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H52Cl2Ir2N8O8S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C18H13N2O2S.2Cl.2Ir/c4*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;;;;/h4*3-8,10H,1-2H3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MNNAFUWIZGHYNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52647 relationship: has_role CHEBI:51217 is_a: CHEBI:52667 [Term] id: CHEBI:52748 name: Ir(Cn)2(acac) def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units." [] synonym: "bis[7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl-kappaN(3))-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H47IrN6O6" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52667 is_a: CHEBI:52647 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52749 name: Ir(Cs)2(acac) def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units." [] synonym: "bis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(diethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H41IrN4O6S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52647 is_a: CHEBI:52667 relationship: has_role CHEBI:51217 [Term] id: CHEBI:59743 name: organozirconium compound def: "A compound containing at least one carbon-zirconium bond." [] synonym: "organozirconium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 is_a: CHEBI:37218 [Term] id: CHEBI:59744 name: zirconacycle def: "An organic heterocyclic compound in which the heteroatom(s) is zirconium." [] synonym: "zirconacycles" RELATED [ChEBI:] is_a: CHEBI:59743 is_a: CHEBI:24532 [Term] id: CHEBI:33247 name: organic group def: "Any substituent group or skeleton containing carbon." [] synonym: "organic groups" RELATED [ChEBI:] is_a: CHEBI:24433 relationship: is_substituent_group_from CHEBI:50860 [Term] id: CHEBI:22221 name: acyl group def: "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids." [] synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe acyle" RELATED [IUPAC:] synonym: "alkanoyl group" RELATED [ChEBI:] synonym: "acyl groups" RELATED [ChEBI:] synonym: "acyl group" EXACT [IUPAC:] is_a: CHEBI:33247 [Term] id: CHEBI:49063 name: thioacyl group def: "Groups formed by removing one or more hydroxy groups from thioxoacids that have the general structure RkE(=S)l(OH)m (l =/= 0), and replacement analogues of such thioacyl groups." [] synonym: "thioacyl group" EXACT [ChEBI:] synonym: "thioacyl groups" RELATED [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:49066 name: carbothioacyl group synonym: "carbothioacyl groups" RELATED [ChEBI:] synonym: "carbothioacyl group" EXACT [ChEBI:] is_a: CHEBI:49063 [Term] id: CHEBI:49067 name: univalent carbothioacyl group def: "A univalent carbothioacyl group is a group formed by loss of OH from the thiocarboxy group of a thiocarboxylic acid." [] synonym: "univalent carbothioacyl group" EXACT [ChEBI:] synonym: "univalent carbothioacyl groups" RELATED [ChEBI:] is_a: CHEBI:49066 [Term] id: CHEBI:49068 name: divalent carbothioacyl group def: "A divalent carbothioacyl group is a group formed by loss of OH from two thiocarboxy groups of a polythiocarboxylic acid." [] synonym: "divalent carbothioacyl group" EXACT [ChEBI:] synonym: "divalent carbothioacyl groups" RELATED [ChEBI:] is_a: CHEBI:49066 [Term] id: CHEBI:50319 name: nucleotide residue synonym: "nucleotide residues" RELATED [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:50297 name: canonical nucleotide residue synonym: "canonical nucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 [Term] id: CHEBI:50298 name: canonical deoxyribonucleotide residue synonym: "canonical deoxyribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50297 [Term] id: CHEBI:50299 name: canonical ribonucleotide residue synonym: "canonical ribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50297 [Term] id: CHEBI:48011 name: locked nucleotide residue def: "A nucleic acid residue that contains a 'locked' deoxyribose unit." [] synonym: "LNA residues" RELATED [ChEBI:] synonym: "locked nucleic acid residue" RELATED [ChEBI:] synonym: "locked nucleic acid residues" RELATED [ChEBI:] is_a: CHEBI:50319 [Term] id: CHEBI:55366 name: ribonucleotide residue def: "A nucleotide residue consisting of a nucleobase bound at the glycosidic nitrogen to a ribose ring that has a free valence at an oxygen atom and which is bound at the O-5' atom to a phosphate group, having a further free valence at one of its oxygen atoms." [] synonym: "ribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 [Term] id: CHEBI:55367 name: deoxyribonucleotide residue def: "A nucleotide residue consisting of a nucleobase bound at the glycosidic nitrogen to a 2'-deoxyribose ring that has a free valence at an oxygen atom and which is bound at the O-5' atom to a phosphate group, having a further free valence at one of its oxygen atoms." [] synonym: "deoxyribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 [Term] id: CHEBI:61265 name: beta-D-glucopyranosyloxymethyluracil residue def: "A deoxyribonucleotide residue in which a 5-hydroxymethyluracil residue is glycosidically linked via the 5-hydroxymethyl oxygen to beta-D-glucose." [] synonym: "beta-D-glucosyl-hydroxymethyluracil" RELATED [ChEBI:] synonym: "base J" RELATED [SUBMITTER:] synonym: "beta-D-glucosyl-HOMedU" RELATED [SUBMITTER:] synonym: "beta-D-glucopyranosyloxymethyluracil" RELATED [ChEBI:] synonym: "C16H23N2O13P" RELATED FORMULA [ChEBI:] xref: SUBMITTER:18729733 "PubMed citation" is_a: CHEBI:55367 [Term] id: CHEBI:50320 name: nucleoside residue synonym: "nucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:33791 name: canonical nucleoside residue synonym: "standard nucleoside residues" RELATED [ChEBI:] synonym: "canonical nucleoside residues" RELATED [ChEBI:] synonym: "common nucleoside residues" RELATED [CBN:] synonym: "nucleoside residue" RELATED [CBN:] is_a: CHEBI:50320 [Term] id: CHEBI:33792 name: canonical ribonucleoside residue synonym: "common ribonucleoside residues" RELATED [CBN:] synonym: "Nuc" RELATED [CBN:] synonym: "common ribonucleoside residue" RELATED [CBN:] synonym: "canonical ribonucleoside residues" RELATED [ChEBI:] synonym: "standard ribonucleoside residues" RELATED [ChEBI:] synonym: "N" RELATED [CBN:] is_a: CHEBI:33791 [Term] id: CHEBI:33793 name: canonical deoxyribonucleoside residue synonym: "standard deoxyribonucleoside residues" RELATED [ChEBI:] synonym: "dNuc" RELATED [CBN:] synonym: "dN" RELATED [CBN:] synonym: "common 2'-deoxyribonucleoside residues" RELATED [CBN:] synonym: "canonical deoxyribonucleoside residues" RELATED [ChEBI:] synonym: "common 2'-deoxyribonucleoside residue" RELATED [CBN:] is_a: CHEBI:33791 [Term] id: CHEBI:64299 name: queuosine residue def: "The nucleoside residue formed from queuosine with linkages at the 3' and 5' positions." [] synonym: "queuosine" RELATED [ChEBI:] synonym: "queuosine-O(3),5-diyl" RELATED [ChEBI:] synonym: "C17H21N5O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:60193 [Term] id: CHEBI:64656 name: cytidine residue def: "The nucleoside residue formed from cytidine with linkages at the 3' and 5' positions." [] synonym: "cytidine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED [ChEBI:] synonym: "C9H11N3O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:5836505 "PubMed citation" xref: CiteXplore:18068186 "PubMed citation" is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:17562 [Term] id: CHEBI:64657 name: 2'-O-methylcytidine residue def: "The nucleoside residue formed from 2'-O-methylcytidine with linkages at the 3' and 5' positions." [] synonym: "2'-O-methylcytidine-O(3),5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N3O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:50320 relationship: is_substituent_group_from CHEBI:19228 [Term] id: CHEBI:30257 name: carbonothioylidene group synonym: "=C=S" RELATED [ChEBI:] synonym: "carbonothioylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:32962 name: organotriphosphate group synonym: "CH4O10P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:36079 name: polypeptide-derived cofactor synonym: "protein-derived cofactor" RELATED [ChEBI:] relationship: has_role CHEBI:23357 is_a: CHEBI:33247 [Term] id: CHEBI:50997 name: 4-methylideneimidazole-5-one cofactor synonym: "MIO" RELATED [ChEBI:] synonym: "4-methylidene-5-oxo-4,5-dihydro-1H-imidazole-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "MIO" RELATED [UniProt:] synonym: "C4H2N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:36079 [Term] id: CHEBI:51444 name: organic tetravalent group is_a: CHEBI:33247 [Term] id: CHEBI:51445 name: organic trivalent group is_a: CHEBI:33247 [Term] id: CHEBI:51446 name: organic divalent group is_a: CHEBI:33247 [Term] id: CHEBI:51422 name: organodiyl group def: "Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s)." [] synonym: "organodiyl groups" RELATED [ChEBI:] is_a: CHEBI:51446 [Term] id: CHEBI:23019 name: carbonyl group synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">C=O" RELATED [IUPAC:] synonym: "carbonyl group" EXACT [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 [Term] id: CHEBI:36586 name: carbonyl compound def: "Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives." [] synonym: "carbonyl compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 relationship: has_part CHEBI:23019 is_a: CHEBI:36963 [Term] id: CHEBI:17087 name: ketone alt_id: CHEBI:6127 alt_id: CHEBI:13427 alt_id: CHEBI:24974 alt_id: CHEBI:8742 def: "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)." [] synonym: "cetone" RELATED [ChEBI:] synonym: "Keton" RELATED [ChEBI:] synonym: "Ketone" EXACT [KEGG COMPOUND:] synonym: "ketones" EXACT IUPAC_NAME [IUPAC:] synonym: "ketones" RELATED [ChEBI:] synonym: "R-CO-R'" RELATED [KEGG COMPOUND:] synonym: "COR2" RELATED FORMULA [ChEBI:] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00709 "KEGG COMPOUND" xref: KEGG COMPOUND:C01450 "KEGG COMPOUND" is_a: CHEBI:36586 [Term] id: CHEBI:6123 name: ketanserin def: "A quinazoline that has formula C22H22FN3O3." [] synonym: "ketanserin" RELATED INN [ChemIDplus:] synonym: "3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ketanserina" RELATED INN [ChemIDplus:] synonym: "ketanserine" RELATED INN [ChemIDplus:] synonym: "ketanserinum" RELATED INN [ChemIDplus:] synonym: "Ketanserin" EXACT [KEGG COMPOUND:] synonym: "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione" RELATED [IUPHAR:] synonym: "C22H22FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=FPCCSQOGAWCVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4913068 "Beilstein Registry Number" xref: Patent:US4335127 "Patent" xref: KEGG DRUG:D02363 "KEGG DRUG" xref: ChEMBL:103683 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07464 "KEGG COMPOUND" xref: Patent:EP13612 "Patent" xref: ChemIDplus:74050-98-9 "CAS Registry Number" xref: KEGG COMPOUND:74050-98-9 "CAS Registry Number" is_a: CHEBI:38530 is_a: CHEBI:36588 is_a: CHEBI:26151 is_a: CHEBI:37143 is_a: CHEBI:17087 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35554 [Term] id: CHEBI:44241 name: metyrapone alt_id: CHEBI:44238 alt_id: CHEBI:6911 def: "A ketone that has formula C14H14N2O." [] synonym: "metirapona" RELATED INN [ChemIDplus:] synonym: "Metopirone" RELATED BRAND_NAME [DrugBank:] synonym: "metyraponum" RELATED INN [ChemIDplus:] synonym: "metyrapone" RELATED INN [ChemIDplus:] synonym: "Metopiron" RELATED BRAND_NAME [DrugBank:] synonym: "METYRAPONE" EXACT [PDBeChem:] synonym: "2-methyl-1,2-dipyridin-3-ylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Metyrapone" EXACT [KEGG COMPOUND:] synonym: "C14H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Metyrapone "Wikipedia" xref: ChEMBL:186284 "ChEMBL COMPOUND" xref: Patent:US2966493 "Patent" xref: DrugBank:DB01011 "DrugBank" xref: PDBeChem:MYT "PDBeChem" xref: KEGG COMPOUND:54-36-4 "CAS Registry Number" xref: ChemIDplus:54-36-4 "CAS Registry Number" xref: KEGG DRUG:D00410 "KEGG DRUG" xref: Beilstein:163023 "Beilstein Registry Number" xref: KEGG COMPOUND:C07205 "KEGG COMPOUND" is_a: CHEBI:17087 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:33295 [Term] id: CHEBI:51721 name: alpha,beta-unsaturated ketone def: "A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the ketonic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated ketones" RELATED [ChEBI:] is_a: CHEBI:17087 [Term] id: CHEBI:51689 name: enone def: "An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "enones" RELATED [ChEBI:] synonym: "C3OR4" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:51721 [Term] id: CHEBI:49252 name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one def: "An alkyl sulfide that has formula C6H10O3S." [] synonym: "1,2-dihydroxy-3-oxo-5-methylthiopentene" RELATED [UniProt:] synonym: "1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(\\O)=C\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15606 "KEGG COMPOUND" is_a: CHEBI:22327 is_a: CHEBI:51689 relationship: is_conjugate_acid_of CHEBI:58795 [Term] id: CHEBI:53220 name: 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone def: "An enone with a trimethylcyclohexenyl substituent at C-1." [] synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone" RELATED [ChEBI:] synonym: "TMCHB" RELATED [ChemIDplus:] synonym: "4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one" RELATED [ChemIDplus:] synonym: "alpha-Damascone" RELATED [ChemIDplus:] synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one" RELATED [ChemIDplus:] synonym: "(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C(=O)C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRIGTVCBMUKRSL-FNORWQNLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3180787 "PubMed citation" xref: Beilstein:2208707 "Beilstein Registry Number" xref: ChemIDplus:43052-87-5 "CAS Registry Number" is_a: CHEBI:51689 relationship: has_role CHEBI:48318 [Term] id: CHEBI:217301 name: benzylideneacetone def: "An enone in which a phenyl ring is attached in a trans configuration to the beta carbon atom of but-3-en-2-one." [] synonym: "Benzilidene acetone" RELATED [ChemIDplus:] synonym: "Methyl beta-styryl ketone" RELATED [ChEBI:] synonym: "(3E)-4-phenylbut-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzylidene acetone" RELATED [ChemIDplus:] synonym: "Benzalacetone" RELATED [ChemIDplus:] synonym: "Benzalaceton" RELATED [ChemIDplus:] synonym: "4-Phenyl-3-buten-2-one" RELATED [ChemIDplus:] synonym: "Acetocinnamone" RELATED [ChemIDplus:] synonym: "Styryl methyl ketone" RELATED [ChemIDplus:] synonym: "Methyl styryl ketone" RELATED [ChemIDplus:] synonym: "(E)-4-Phenyl-but-3-en-2-one" RELATED [ChEMBL:] synonym: "BENZ" RELATED [ChEBI:] synonym: "Benzilideneacetone" RELATED [ChemIDplus:] synonym: "2-Phenylvinyl methyl ketone" RELATED [ChemIDplus:] synonym: "Methyl 2-phenylvinyl ketone" RELATED [ChemIDplus:] synonym: "C10H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHOZHOGCMHOBV-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:122-57-6 "CAS Registry Number" xref: ChemIDplus:122-57-6 "CAS Registry Number" xref: CiteXplore:3918942 "PubMed citation" xref: Beilstein:742046 "Beilstein Registry Number" is_a: CHEBI:51689 [Term] id: CHEBI:51723 name: ynone def: "An alpha,beta-unsaturated ketone of general formula R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "ynones" RELATED [ChEBI:] synonym: "C3OR2" RELATED FORMULA [ChEBI:] synonym: "[*]C#CC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:51721 [Term] id: CHEBI:3369 name: capillin def: "A ynone that has formula C12H8O." [] synonym: "1-phenylhexa-2,4-diyn-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Capillin" EXACT [KEGG COMPOUND:] synonym: "2,4-Hexadiynophenone" RELATED [ChemIDplus:] synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC#CC#CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RAZOKRUZEQERLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:495-74-9 "CAS Registry Number" xref: KEGG COMPOUND:495-74-9 "CAS Registry Number" xref: NIST Chemistry WebBook:495-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C08398 "KEGG COMPOUND" xref: Beilstein:1865168 "Beilstein Registry Number" is_a: CHEBI:51723 [Term] id: CHEBI:51731 name: 4-phenylbut-3-yn-2-one def: "A ynone that has formula C10H8O." [] synonym: "4-phenylbut-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenyl-1-butyn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UPEUQDJSUFHFQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:878583 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1817-57-8 "CAS Registry Number" xref: ChemIDplus:1817-57-8 "CAS Registry Number" is_a: CHEBI:51723 [Term] id: CHEBI:51838 name: haloketone def: "A ketone containing a halo group." [] synonym: "halogenoketone" RELATED [ChEBI:] synonym: "haloketones" RELATED [ChEBI:] synonym: "halogenoketones" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:36684 [Term] id: CHEBI:51839 name: alpha-haloketone def: "A haloketone in which the halogen and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-haloketones" RELATED [ChEBI:] synonym: "alpha-halogenoketone" RELATED [ChEBI:] synonym: "alpha-halogenoketones" RELATED [ChEBI:] is_a: CHEBI:51838 [Term] id: CHEBI:51841 name: alpha-chloroketone def: "A chloroketone in which the chlorine and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-chloroketones" RELATED [ChEBI:] is_a: CHEBI:51840 is_a: CHEBI:51839 [Term] id: CHEBI:51844 name: 2-chloro-3',4'-dihydroxyacetophenone def: "An alpha-chloroketone that has formula C8H7ClO3." [] synonym: "2-chloro-1-(3,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromethyl 3,4-dihydroxyphenyl ketone" RELATED [ChEBI:] synonym: "C8H7ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(cc1O)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWTJEJCZJFZKEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:269841 "ChEMBL COMPOUND" xref: ChemIDplus:99-40-1 "CAS Registry Number" is_a: CHEBI:51841 is_a: CHEBI:22187 [Term] id: CHEBI:47220 name: chloroacetone def: "An alpha-chloroketone that has formula C3H5ClO." [] synonym: "1-Chloro-2-ketopropane" RELATED [ChemIDplus:] synonym: "alpha-Chloroacetone" RELATED [NIST Chemistry WebBook:] synonym: "Monochloroacetone" RELATED [ChemIDplus:] synonym: "CHLOROACETONE" EXACT [PDBeChem:] synonym: "1-Chloro-2-propanone" RELATED [ChemIDplus:] synonym: "1-chloropropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetonyl chloride" RELATED [ChemIDplus:] synonym: "Chloromethyl methyl ketone" RELATED [ChemIDplus:] synonym: "Chloropropanone" RELATED [ChemIDplus:] synonym: "3-Chloro-2-propanone" RELATED [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78-95-5 "CAS Registry Number" xref: Beilstein:605369 "Beilstein Registry Number" xref: PDBeChem:ATO "PDBeChem" xref: ChEMBL:793434 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:78-95-5 "CAS Registry Number" is_a: CHEBI:51841 relationship: has_functional_parent CHEBI:15347 [Term] id: CHEBI:51843 name: alpha-bromoketone def: "A bromoketone in which the bromine and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-bromoketones" RELATED [ChEBI:] is_a: CHEBI:51842 is_a: CHEBI:51839 [Term] id: CHEBI:51845 name: bromoacetone def: "An alpha-bromoketone that has formula C3H5BrO." [] synonym: "1-Bromo-2-propanone" RELATED [ChemIDplus:] synonym: "Acetonyl bromide" RELATED [ChemIDplus:] synonym: "Monobromoacetone" RELATED [ChemIDplus:] synonym: "1-bromopropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromomethyl methyl ketone" RELATED [ChemIDplus:] synonym: "alpha-Bromoacetone" RELATED [NIST Chemistry WebBook:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VQFAIAKCILWQPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:741886 "Beilstein Registry Number" xref: ChEMBL:731250 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:598-31-2 "CAS Registry Number" xref: ChemIDplus:598-31-2 "CAS Registry Number" is_a: CHEBI:51843 relationship: has_functional_parent CHEBI:15347 [Term] id: CHEBI:51846 name: phenacyl bromide def: "An alpha-bromoketone that has formula C8H7BrO." [] synonym: "2-Bromoacetophenone" RELATED [ChemIDplus:] synonym: "omega-Bromoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Bromoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "Bromomethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "2-bromo-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7BrO" RELATED FORMULA [ChemIDplus:] synonym: "BrCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIGACIXOYTUXAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:70-11-1 "CAS Registry Number" xref: ChemIDplus:70-11-1 "CAS Registry Number" xref: ChEMBL:269757 "ChEMBL COMPOUND" xref: Beilstein:606474 "Beilstein Registry Number" is_a: CHEBI:51843 is_a: CHEBI:22187 [Term] id: CHEBI:51840 name: chloroketone def: "A ketone containing a chloro substituent." [] synonym: "chloroketones" RELATED [ChEBI:] is_a: CHEBI:51838 [Term] id: CHEBI:51842 name: bromoketone def: "A ketone containing a bromo substituent." [] synonym: "bromoketones" RELATED [ChEBI:] is_a: CHEBI:51838 is_a: CHEBI:37141 [Term] id: CHEBI:51847 name: ketoester def: "A compound containing both ketone and ester functionalities." [] synonym: "ketoesters" RELATED [ChEBI:] synonym: "keto ester" RELATED [ChEBI:] synonym: "keto-ester" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:35701 [Term] id: CHEBI:51848 name: alpha-ketoester def: "A ketoester where the ketone and ester functionalities are on adjacent atoms." [] synonym: "alpha-keto-ester" RELATED [ChEBI:] synonym: "alpha-keto ester" RELATED [ChEBI:] synonym: "alpha-ketoesters" RELATED [ChEBI:] is_a: CHEBI:51847 [Term] id: CHEBI:51849 name: beta-ketoester def: "A ketoester where the ketone and ester functionalities are separated by a single carbon atom." [] synonym: "beta-keto-ester" RELATED [ChEBI:] synonym: "beta-ketoesters" RELATED [ChEBI:] synonym: "beta-keto ester" RELATED [ChEBI:] is_a: CHEBI:51847 [Term] id: CHEBI:51867 name: methyl ketone def: "A ketone of formula RC(=O)CH3 (R =/= H)." [] synonym: "methyl ketones" RELATED [ChEBI:] is_a: CHEBI:17087 [Term] id: CHEBI:5672 name: heptan-2-one def: "A dialkyl ketone that has formula C7H14O." [] synonym: "butylacetone" RELATED [NIST Chemistry WebBook:] synonym: "Methyl n-amyl ketone" RELATED [KEGG COMPOUND:] synonym: "methyl pentyl ketone" RELATED [ChemIDplus:] synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "n-pentyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "2-Heptanone" RELATED [KEGG COMPOUND:] synonym: "Heptan-2-one" EXACT [KEGG COMPOUND:] synonym: "n-amyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:110-43-0 "CAS Registry Number" xref: LIPID MAPS:LMFA12000004 "LIPID MAPS instance" xref: ChEMBL:121563 "ChEMBL COMPOUND" xref: Gmelin:305860 "Gmelin Registry Number" xref: ChemIDplus:1699063 "Beilstein Registry Number" xref: ChemIDplus:110-43-0 "CAS Registry Number" xref: KEGG COMPOUND:110-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C08380 "KEGG COMPOUND" is_a: CHEBI:18044 is_a: CHEBI:51867 [Term] id: CHEBI:28398 name: butan-2-one alt_id: CHEBI:6858 alt_id: CHEBI:25249 def: "A four-carbon ketone carrying a single keto- group at position C-2." [] synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "meetco" RELATED [UM-BBD:] synonym: "methylethyl ketone" RELATED [ChemIDplus:] synonym: "Aethylmethylketon" RELATED [ChemIDplus:] synonym: "butanone" RELATED [NIST Chemistry WebBook:] synonym: "2-Butanon" RELATED [ChEBI:] synonym: "methyl ethyl cetone" RELATED [ChEBI:] synonym: "3-butanone" RELATED [ChemIDplus:] synonym: "butanone 2" RELATED [NIST Chemistry WebBook:] synonym: "oxobutane" RELATED [UM-BBD:] synonym: "methyl acetone" RELATED [ChemIDplus:] synonym: "methylacetone" RELATED [NIST Chemistry WebBook:] synonym: "C2H5COCH3" RELATED [NIST Chemistry WebBook:] synonym: "ethylmethyl ketone" RELATED [ChEBI:] synonym: "ethyl methyl cetone" RELATED [ChemIDplus:] synonym: "ethyl(methyl) ketone" RELATED [ChEBI:] synonym: "methyl(ethyl) ketone" RELATED [ChEBI:] synonym: "Methylethylketon" RELATED [ChEBI:] synonym: "Ethylmethylketon" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl methyl ketone" RELATED [KEGG COMPOUND:] synonym: "2-Butanone" RELATED [KEGG COMPOUND:] synonym: "Methyl ethyl ketone" RELATED [KEGG COMPOUND:] synonym: "MEK" RELATED [KEGG COMPOUND:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:78-93-3 "CAS Registry Number" xref: Beilstein:741880 "Beilstein Registry Number" xref: ChEMBL:116742 "ChEMBL COMPOUND" xref: Gmelin:25656 "Gmelin Registry Number" xref: KEGG COMPOUND:C02845 "KEGG COMPOUND" xref: KEGG COMPOUND:78-93-3 "CAS Registry Number" xref: UM-BBD:c0020 "UM-BBD compID" xref: ChemIDplus:78-93-3 "CAS Registry Number" relationship: has_role CHEBI:48358 is_a: CHEBI:18044 is_a: CHEBI:51867 [Term] id: CHEBI:48060 name: butyn-2-one def: "A methyl ketone that has formula C4H4O." [] synonym: "acetylethyne" RELATED [NIST Chemistry WebBook:] synonym: "1-butyn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "but-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3COC#CH" RELATED [NIST Chemistry WebBook:] synonym: "acetylacetylene" RELATED [NIST Chemistry WebBook:] synonym: "ethynyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethynyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1423-60-5 "CAS Registry Number" xref: Beilstein:605353 "Beilstein Registry Number" xref: ChemIDplus:1423-60-5 "CAS Registry Number" xref: Gmelin:49292 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:28398 is_a: CHEBI:51867 [Term] id: CHEBI:27632 name: acetophenone alt_id: CHEBI:22186 alt_id: CHEBI:2403 alt_id: CHEBI:40490 def: "The ketone resulting from the oxidation of 1-phenylethanol." [] synonym: "benzoyl methide" RELATED [ChemIDplus:] synonym: "1-phenylethanone" RELATED [ChEBI:] synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl phenyl ketone" RELATED [KEGG COMPOUND:] synonym: "Acetophenone" EXACT [KEGG COMPOUND:] synonym: "Acetylbenzene" RELATED [KEGG COMPOUND:] synonym: "1-Phenylethanone" RELATED [KEGG COMPOUND:] synonym: "Phenyl methyl ketone" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116741 "ChEMBL COMPOUND" xref: ChemIDplus:98-86-2 "CAS Registry Number" xref: DrugBank:DB04619 "DrugBank" xref: ChEBI:c0117 "UM-BBD compID" xref: KEGG COMPOUND:98-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C07113 "KEGG COMPOUND" is_a: CHEBI:51867 relationship: has_role CHEBI:47868 is_a: CHEBI:22187 relationship: has_role CHEBI:35703 [Term] id: CHEBI:52400 name: 2-methoxyacetophenone def: "An alpha-oxyketone that has formula C9H10O2." [] synonym: "alpha-methoxyacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-1-phenylethanone" RELATED [ChEBI:] synonym: "alpha-Methoxyacetophenone" RELATED [ChemIDplus:] synonym: "2-methoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "COCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRNDGUSDBCARGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4079-52-1 "CAS Registry Number" xref: ChemIDplus:4079-52-1 "CAS Registry Number" is_a: CHEBI:52396 relationship: has_functional_parent CHEBI:27632 [Term] id: CHEBI:52401 name: 2-phenoxyacetophenone def: "A 2-aryloxyketone that has formula C14H12O2." [] synonym: "2-phenoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenoxy-1-phenylethanone" RELATED [ChEBI:] synonym: "alpha-phenoxyacetophenone" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O=C(COc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRSXGTAVHIDVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:504564 "ChEMBL COMPOUND" is_a: CHEBI:52399 relationship: has_functional_parent CHEBI:27632 [Term] id: CHEBI:15347 name: acetone alt_id: CHEBI:40571 alt_id: CHEBI:22182 alt_id: CHEBI:2398 alt_id: CHEBI:13708 def: "A methyl ketone that consists of propane bearing an oxo group at C2." [] synonym: "Propanon" RELATED [ChEBI:] synonym: "Azeton" RELATED [ChEBI:] synonym: "acetone" EXACT [ChEBI:] synonym: "dimethylcetone" RELATED [ChEBI:] synonym: "Pyroacetic ether" RELATED [HMDB:] synonym: "dimethylketone" RELATED [MetaCyc:] synonym: "acetone" EXACT [UniProt:] synonym: "Aceton" RELATED [ChemIDplus:] synonym: "beta-Ketopropane" RELATED [HMDB:] synonym: "methyl ketone" RELATED [ChemIDplus:] synonym: "propanone" RELATED [ChemIDplus:] synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylketon" RELATED [ChEBI:] synonym: "ACETONE" EXACT [PDBeChem:] synonym: "Dimethyl ketone" RELATED [KEGG COMPOUND:] synonym: "2-Propanone" RELATED [KEGG COMPOUND:] synonym: "Acetone" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Acetone "Wikipedia" xref: ChemIDplus:67-64-1 "CAS Registry Number" xref: Gmelin:1466 "Gmelin Registry Number" xref: HMDB:HMDB01659 "HMDB" xref: Reaxys:635680 "Reaxys Registry Number" xref: Beilstein:635680 "Beilstein Registry Number" xref: KEGG DRUG:D02311 "KEGG DRUG" xref: ChEMBL:113398 "ChEMBL COMPOUND" xref: CiteXplore:17190852 "PubMed citation" xref: MetaCyc:ACETONE "MetaCyc" xref: PDBeChem:ACN "PDBeChem" xref: UM-BBD:c0556 "UM-BBD compID" xref: NIST Chemistry WebBook:67-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C00207 "KEGG COMPOUND" xref: KEGG COMPOUND:67-64-1 "CAS Registry Number" relationship: has_role CHEBI:48358 is_a: CHEBI:51867 relationship: has_role CHEBI:26619 is_a: CHEBI:26292 [Term] id: CHEBI:48056 name: acetonyl group synonym: "acetonyl" RELATED [IUPAC:] synonym: "2-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-CH2-" RELATED [IUPAC:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 is_a: CHEBI:33249 [Term] id: CHEBI:48057 name: 2-oxopropylidene group synonym: "acetonylydene" RELATED [IUPAC:] synonym: "CH3-CO-CH=" RELATED [IUPAC:] synonym: "2-oxopropylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 is_a: CHEBI:33249 [Term] id: CHEBI:48059 name: 2-oxopropylidyne group synonym: "2-oxopropylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "acetonylidyne" RELATED [IUPAC:] synonym: "CH3-CO-C#" RELATED [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 is_a: CHEBI:33249 [Term] id: CHEBI:17906 name: aminoacetone alt_id: CHEBI:13767 alt_id: CHEBI:42849 alt_id: CHEBI:19025 alt_id: CHEBI:42749 alt_id: CHEBI:2648 def: "A propanone consisting of acetone having an amino group at the 1-position." [] synonym: "1-aminopropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-AMINO-PROPAN-2-ONE" RELATED [PDBeChem:] synonym: "Aminoacetone" EXACT [KEGG COMPOUND:] synonym: "1-Amino-2-propanone" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-08-8 "CAS Registry Number" xref: PDBeChem:GLM "PDBeChem" xref: KEGG COMPOUND:C01888 "KEGG COMPOUND" xref: KEGG COMPOUND:298-08-8 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:58320 relationship: has_functional_parent CHEBI:15347 is_a: CHEBI:26292 [Term] id: CHEBI:37551 name: 1-hydroxy-3-methoxyacetone def: "An O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent." [] synonym: "monomethylglycerone" RELATED [ChEBI:] synonym: "O-methylglycerone" RELATED [ChEBI:] synonym: "glycerone monomethyl ether" RELATED [ChEBI:] synonym: "1-hydroxy-3-methoxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "COCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IHYXTIZGRRSCNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1743780 "Reaxys Registry Number" xref: Beilstein:1743780 "Beilstein Registry Number" xref: Reaxys:89124-41-4 "CAS Registry Number" is_a: CHEBI:17567 relationship: has_functional_parent CHEBI:16016 relationship: has_functional_parent CHEBI:15347 [Term] id: CHEBI:2781 name: apocynin def: "An acetophenone that has formula C9H10O3." [] synonym: "4-Acetyl-2-methoxyphenol" RELATED [ChemIDplus:] synonym: "Apocynin" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxyphenyl methyl ketone" RELATED [ChemIDplus:] synonym: "Acetoguaiacone" RELATED [ChemIDplus:] synonym: "1-(4-hydroxy-3-methoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetovanillone" RELATED [KEGG COMPOUND:] synonym: "4'-hydroxy-3'-methoxyacetophenone" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFYRUELUNQRZTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11380 "KEGG COMPOUND" xref: KEGG COMPOUND:498-02-2 "CAS Registry Number" xref: NIST Chemistry WebBook:498-02-2 "CAS Registry Number" xref: ChEMBL:364242 "ChEMBL COMPOUND" xref: ChemIDplus:498-02-2 "CAS Registry Number" xref: Beilstein:637373 "Beilstein Registry Number" relationship: has_role CHEBI:35481 is_a: CHEBI:22187 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:50423 is_a: CHEBI:51867 [Term] id: CHEBI:15688 name: acetoin alt_id: CHEBI:22181 alt_id: CHEBI:13707 alt_id: CHEBI:2397 alt_id: CHEBI:11831 def: "A methyl ketone that has formula C4H8O2." [] synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus:] synonym: "2,3-Butanolone" RELATED [ChemIDplus:] synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus:] synonym: "acetoin" EXACT [UniProt:] synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus:] synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus:] synonym: "3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoin" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00466 "KEGG COMPOUND" xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" is_a: CHEBI:51867 [Term] id: CHEBI:15686 name: (R)-acetoin alt_id: CHEBI:335 alt_id: CHEBI:10996 alt_id: CHEBI:43026 alt_id: CHEBI:10968 alt_id: CHEBI:18680 def: "An acetoin that has formula C4H8O2." [] synonym: "(3R)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "(R)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(R)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(R)-Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "(R)-acetoin" EXACT [ChEBI:] synonym: "(R)-dimethylketol" RELATED [ChEBI:] synonym: "(R)-3-hydroxy-2-butanone" RELATED [ChEBI:] synonym: "(R)-3-hydroxybutan-2-one" RELATED [ChEBI:] synonym: "(R)-2-acetoin" RELATED [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00810 "KEGG COMPOUND" xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" is_a: CHEBI:15688 [Term] id: CHEBI:15687 name: (S)-acetoin alt_id: CHEBI:412 alt_id: CHEBI:18770 alt_id: CHEBI:43165 alt_id: CHEBI:11058 def: "An acetoin that has formula C4H8O2." [] synonym: "(3S)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(S)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(S)-2-acetoin" RELATED [ChEBI:] synonym: "(S)-acetoin" EXACT [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01769 "KEGG COMPOUND" is_a: CHEBI:15688 [Term] id: CHEBI:16472 name: pentan-2-one alt_id: CHEBI:14748 alt_id: CHEBI:7978 alt_id: CHEBI:25886 def: "A pentanone that has formula C5H10O." [] synonym: "pentan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentan-2-one" EXACT [KEGG COMPOUND:] synonym: "2-Pentanone" RELATED [KEGG COMPOUND:] synonym: "Methyl propyl ketone" RELATED [KEGG COMPOUND:] synonym: "2-pentanone" RELATED [ChEBI:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA12000003 "LIPID MAPS instance" xref: ChEMBL:167840 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01949 "KEGG COMPOUND" xref: KEGG COMPOUND:107-87-9 "CAS Registry Number" is_a: CHEBI:51867 is_a: CHEBI:25892 [Term] id: CHEBI:44932 name: acepromazine alt_id: CHEBI:37967 alt_id: CHEBI:44928 def: "A methyl ketone that has formula C19H22N2OS." [] synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" RELATED [ChemIDplus:] synonym: "acetylpromazine" RELATED [ChemIDplus:] synonym: "acetazine" RELATED [NIST Chemistry WebBook:] synonym: "acepromazine" EXACT [NIST Chemistry WebBook:] synonym: "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone" RELATED [ChemIDplus:] synonym: "acetopromazine" RELATED [ChemIDplus:] synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" RELATED [PDBeChem:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:157294 "ChEMBL COMPOUND" xref: ChemIDplus:61-00-7 "CAS Registry Number" xref: Beilstein:40187 "Beilstein Registry Number" xref: NIST Chemistry WebBook:61-00-7 "CAS Registry Number" xref: PDBeChem:PMZ "PDBeChem" is_a: CHEBI:51867 relationship: has_role CHEBI:37930 is_a: CHEBI:38093 [Term] id: CHEBI:59981 name: 2-acetylpyrrole def: "A pyrrole carrying an acetyl substituent at the 2-position." [] synonym: "2-Acetyl-1H-pyrrole" RELATED [ChemIDplus:] synonym: "1-(1H-Pyrrol-2-yl)ethan-1-one" RELATED [ChemIDplus:] synonym: "Methyl pyrrol-2-yl ketone" RELATED [ChemIDplus:] synonym: "2-Pyrrolyl methyl ketone" RELATED [ChemIDplus:] synonym: "2-Pyrrolylethanone" RELATED [ChemIDplus:] synonym: "Pyrrole-alpha-methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "1-(1H-pyrrol-2-yl)1-ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-Pyrrolyl)-1-ethanone" RELATED [ChemIDplus:] synonym: "1-(1H-pyrrole-2-yl)-ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(1H-Pyrrol-2-yl)ethanone" RELATED [ChemIDplus:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IGJQUJNPMOYEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1072-83-9 "CAS Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: Beilstein:1882 "Beilstein Registry Number" xref: ChemIDplus:1072-83-9 "CAS Registry Number" xref: ChEMBL:938010 "ChEMBL COMPOUND" xref: Gmelin:50167 "Gmelin Registry Number" is_a: CHEBI:26455 is_a: CHEBI:51867 [Term] id: CHEBI:59982 name: 1-methyl-2-acetylpyrrole def: "A pyrrole carrying methyl and acetyl substituent at the 1- and 2-positions respectively." [] synonym: "1-(1-Methyl-1H-pyrrol-2-yl)ethanone" RELATED [ChemIDplus:] synonym: "N-Methyl-2-acetylpyrrole" RELATED [NIST Chemistry WebBook:] synonym: "2-Acetyl-N-methylpyrrole" RELATED [NIST Chemistry WebBook:] synonym: "1-(1-Methylpyrrol-2-yl)ethanone" RELATED [ChemIDplus:] synonym: "2-Acetyl-1-methylpyrrole" RELATED [ChemIDplus:] synonym: "Methyl 1-methylpyrrol-2-yl ketone" RELATED [ChemIDplus:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1cccn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NZFLWVDXYUGFAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:932-16-1 "CAS Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: Beilstein:111887 "Beilstein Registry Number" xref: ChemIDplus:932-16-1 "CAS Registry Number" xref: Gmelin:49938 "Gmelin Registry Number" is_a: CHEBI:26455 is_a: CHEBI:51867 [Term] id: CHEBI:59983 name: 2-acetylfuran def: "A furan carrying an acetyl substituent at the 2-position." [] synonym: "1-(2-Furanyl)-ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-furanyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "2-Furyl methyl ketone" RELATED [ChemIDplus:] synonym: "1-(2-Furanyl)ethanone" RELATED [ChemIDplus:] synonym: "(2-furanyl)-1-ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-Furyl)ethanone" RELATED [ChemIDplus:] synonym: "Furyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "Methyl 2-furyl ketone" RELATED [ChemIDplus:] synonym: "2-Furylethanone" RELATED [ChemIDplus:] synonym: "1-(2-furyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylfuran" RELATED [ChemIDplus:] synonym: "C6H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IEMMBWWQXVXBEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:107909 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1192-62-7 "CAS Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: Gmelin:50073 "Gmelin Registry Number" xref: ChemIDplus:1192-62-7 "CAS Registry Number" is_a: CHEBI:24129 is_a: CHEBI:51867 [Term] id: CHEBI:562752 name: 2-acetyl-5-methylfuran def: "A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively." [] synonym: "5-Methyl-2-acetylfuran" RELATED [NIST Chemistry WebBook:] synonym: "1-(5-methyl-2-furyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Methyl-2-furyl)ethanone" RELATED [ChemIDplus:] synonym: "Methyl 5-methyl-2-furyl ketone" RELATED [ChemIDplus:] synonym: "1-(5-methyl-2-furyl)ethan-1-one" RELATED [NIST Chemistry WebBook:] synonym: "1-(5-Methyl-2-furanyl)ethanone" RELATED [ChemIDplus:] synonym: "5-Methyl-2-furylmethylketone" RELATED [ChemIDplus:] synonym: "5-Acetyl-2-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-5-acetylfuran" RELATED [NIST Chemistry WebBook:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc(C)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KEFJLCGVTHRGAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1193-79-9 "CAS Registry Number" xref: Beilstein:110853 "Beilstein Registry Number" xref: CiteXplore:2917974 "PubMed citation" xref: ChemIDplus:1193-79-9 "CAS Registry Number" xref: Gmelin:720235 "Gmelin Registry Number" is_a: CHEBI:24129 is_a: CHEBI:51867 [Term] id: CHEBI:63781 name: traseolide def: "An indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant." [] synonym: "1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMRYETFJNLKUHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10525411 "PubMed citation" xref: ChemIDplus:68140-48-7 "CAS Registry Number" xref: NIST Chemistry WebBook:68140-48-7 "CAS Registry Number" is_a: CHEBI:46940 is_a: CHEBI:51867 relationship: has_role CHEBI:62873 relationship: has_role CHEBI:48318 [Term] id: CHEBI:63780 name: (S,S)-traseolide synonym: "CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3/t12-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMRYETFJNLKUHK-SJCJKPOMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63781 [Term] id: CHEBI:52395 name: oxyketone def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group." [] synonym: "oxyketones" RELATED [ChEBI:] is_a: CHEBI:17087 [Term] id: CHEBI:52396 name: alpha-oxyketone def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to adjacent carbon atoms." [] synonym: "alpha-oxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 [Term] id: CHEBI:52397 name: beta-oxyketone def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are separated by a carbon atom." [] synonym: "beta-oxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 [Term] id: CHEBI:39107 name: pyrethrolone def: "A beta-oxyketone that has formula C11H14O2." [] synonym: "pyrethrolone" EXACT [ChemIDplus:] synonym: "4-hydroxy-3-methyl-2-(penta-2,4-dien-1-yl)cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methyl-2-penta-2,4-dien-1-ylcyclopent-2-en-1-one" RELATED [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:487-67-2 "CAS Registry Number" xref: Beilstein:2208017 "Beilstein Registry Number" is_a: CHEBI:36132 is_a: CHEBI:52397 [Term] id: CHEBI:39109 name: (E)-pyrethrolone def: "A pyrethrolone that has formula C11H14O2." [] synonym: "4-hydroxy-3-methyl-2-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C\\C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208019 "Beilstein Registry Number" is_a: CHEBI:39107 [Term] id: CHEBI:39110 name: (Z)-pyrethrolone def: "A pyrethrolone that has formula C11H14O2." [] synonym: "4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-PLNGDYQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2208018 "Beilstein Registry Number" is_a: CHEBI:39107 [Term] id: CHEBI:39111 name: (Z,S)-pyrethrolone def: "A (Z)-pyrethrolone that has formula C11H14O2." [] synonym: "(4S)-4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-LWTINBJPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2555216 "Beilstein Registry Number" is_a: CHEBI:39110 [Term] id: CHEBI:52398 name: aryloxyketone def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group bonded to an aryl group." [] synonym: "aryloxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 [Term] id: CHEBI:52399 name: 2-aryloxyketone def: "An aryloxyketone with the general formula R2C=O (R=/=H) containing an oxyaryl (-OAr) group bonded to the carbon adjacent to the ketone carbonyl group." [] synonym: "2-aryloxyketones" RELATED [ChEBI:] synonym: "alpha-aryloxyketone" RELATED [ChEBI:] is_a: CHEBI:52398 [Term] id: CHEBI:55380 name: beta-hydroxy ketone def: "A ketone containing an hydroxy group on the beta-carbon relative to the C=O group." [] synonym: "beta-hydroxy ketones" RELATED [ChEBI:] synonym: "beta-hydroxyketones" RELATED [ChEBI:] synonym: "beta-hydroxyketone" RELATED [ChEBI:] is_a: CHEBI:17087 relationship: has_part CHEBI:43176 [Term] id: CHEBI:55381 name: diacetone alcohol def: "A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position." [] synonym: "Acetonyldimethylcarbinol" RELATED [ChemIDplus:] synonym: "Diacetonalkohol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-4-methyl-2-pentanone" RELATED [ChemIDplus:] synonym: "Dimethyl acetonyl carbinol" RELATED [ChemIDplus:] synonym: "4-hydroxy-4-methylpentan-2-one" RELATED [ChemIDplus:] synonym: "2-Methyl-2-pentanol-4-one" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-keto-4-methylpentane" RELATED [ChemIDplus:] synonym: "Diacetone-alcool" RELATED [ChemIDplus:] synonym: "Diacetonyl alcohol" RELATED [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXVUIWOUIDPGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1740440 "Beilstein Registry Number" xref: NIST Chemistry WebBook:123-42-2 "CAS Registry Number" xref: ChemIDplus:123-42-2 "CAS Registry Number" is_a: CHEBI:55380 [Term] id: CHEBI:60831 name: epothilone def: "Any member of the class of 16-membered macrolide natural products, or their analogues, normally containing a double bond or its epoxide at positions 12-13 and bearing hydroxy groups at positions 4 and 8, methyl groups at positions 5, 5, 7, and 9, an oxo group at position 6, and a 1-(2-substituted-1,3-thiazol-4-yl)prop-1-en-2-yl substituent at position 15." [] synonym: "epothilones" RELATED [ChEBI:] xref: Patent:DE4138042 "Patent" is_a: CHEBI:25106 is_a: CHEBI:38418 is_a: CHEBI:55380 [Term] id: CHEBI:4717 name: droperidol alt_id: CHEBI:252751 def: "Haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon." [] synonym: "droperidolum" RELATED INN [ChemIDplus:] synonym: "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1-(4-(p-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone" RELATED [ChemIDplus:] synonym: "1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone" RELATED [ChemIDplus:] synonym: "droperidol" RELATED INN [ChemIDplus:] synonym: "1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one" RELATED [ChEMBL:] synonym: "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one" RELATED [ChEMBL:] synonym: "C22H22FN3O2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMEDXOLNCUSCGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00308 "KEGG DRUG" xref: Patent:US3161645 "Patent" xref: Beilstein:579168 "Beilstein Registry Number" xref: ChemIDplus:548-73-2 "CAS Registry Number" xref: Wikipedia:Droperidol "Wikipedia" xref: DrugBank:DB00450 "DrugBank" is_a: CHEBI:22715 is_a: CHEBI:17087 is_a: CHEBI:37143 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 [Term] id: CHEBI:4724 name: dyclonine def: "N-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group." [] synonym: "1-(4-butoxyphenyl)-3-(1-piperidinyl)-1-propanone" RELATED [NIST Chemistry WebBook:] synonym: "3-piperidino-4'-butoxypropiophenone" RELATED [NIST Chemistry WebBook:] synonym: "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-butoxy-3-piperidinopropiophenone" RELATED [NIST Chemistry WebBook:] synonym: "dyclonine" RELATED INN [ChemIDplus:] synonym: "4-n-butoxy-beta-(1-piperidyl)propiophenone" RELATED [ChEBI:] synonym: "4-butoxy-beta-piperidinopropiophenone" RELATED [ChEBI:] synonym: "dycloninum" RELATED INN [ChemIDplus:] synonym: "diclonina" RELATED INN [ChemIDplus:] synonym: "2-(1-piperidyl)ethyl p-butoxyphenyl ketone" RELATED [ChEBI:] synonym: "C18H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00645 "DrugBank" xref: KEGG DRUG:D07881 "KEGG DRUG" xref: Wikipedia:Dyclonine "Wikipedia" xref: NIST Chemistry WebBook:586-60-7 "CAS Registry Number" xref: Beilstein:224037 "Beilstein Registry Number" xref: ChEMBL:775168 "ChEMBL COMPOUND" xref: ChemIDplus:586-60-7 "CAS Registry Number" is_a: CHEBI:17087 is_a: CHEBI:26151 relationship: has_role CHEBI:48425 [Term] id: CHEBI:38321 name: mesotrione def: "A ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group." [] synonym: "Tenacity" RELATED BRAND_NAME [ChEBI:] synonym: "2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione" RELATED [ChEBI:] synonym: "2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione" RELATED [ChEBI:] synonym: "2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione" RELATED [ChEBI:] synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione" RELATED [ChemIDplus:] synonym: "C14H13NO7S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8999656 "Reaxys Registry Number" xref: CiteXplore:20692682 "PubMed citation" xref: Patent:WO2011016018 "Patent" xref: CiteXplore:11455642 "PubMed citation" xref: ChEMBL:1314011 "ChEMBL COMPOUND" xref: ChemIDplus:104206-82-8 "CAS Registry Number" relationship: has_role CHEBI:24527 relationship: has_role CHEBI:38317 relationship: has_functional_parent CHEBI:41308 is_a: CHEBI:35850 is_a: CHEBI:35716 is_a: CHEBI:17087 [Term] id: CHEBI:64706 name: decarboxytiaprofenic acid def: "A thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group." [] synonym: "5-ethyl-2-benzoylthiophene" RELATED [ChEBI:] synonym: "(5-ethyl-2-thienyl)(phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12OS" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(s1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12OS/c1-2-11-8-9-12(15-11)13(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRUFIFKRFHMKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20650119 "PubMed citation" xref: CiteXplore:7870764 "PubMed citation" xref: CiteXplore:11195850 "PubMed citation" xref: Reaxys:151561 "Reaxys Registry Number" xref: CiteXplore:11332030 "PubMed citation" xref: CiteXplore:9337613 "PubMed citation" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:26961 is_a: CHEBI:17087 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:47868 [Term] id: CHEBI:64707 name: decarboxysuprofen def: "A thiophene substituted at C-2 by a 4-ethylbenzoyl group." [] synonym: "4-Ethylphenyl 2-thienyl ketone" RELATED [ChemIDplus:] synonym: "2-(p-ethylbenzoyl)thiophene" RELATED [ChEBI:] synonym: "p-ethylphenyl 2-thienyl ketone" RELATED [ChEBI:] synonym: "(4-ethylphenyl)(2-thienyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12OS" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(cc1)C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12OS/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12/h3-9H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GODQIIKZEJTEPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11195850 "PubMed citation" xref: Reaxys:1638931 "Reaxys Registry Number" xref: ChemIDplus:52779-81-4 "CAS Registry Number" xref: CiteXplore:11712905 "PubMed citation" is_a: CHEBI:17087 is_a: CHEBI:26961 relationship: has_role CHEBI:53000 [Term] id: CHEBI:23086 name: chalcones def: "1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution." [] synonym: "chalcones" EXACT IUPAC_NAME [IUPAC:] synonym: "chalconoids" RELATED [ChEBI:] synonym: "chalconoid" RELATED [ChEBI:] xref: KEGG COMPOUND:C15589 "KEGG COMPOUND" is_a: CHEBI:17087 is_a: CHEBI:26004 [Term] id: CHEBI:15413 name: 2',4,4',6'-tetrahydroxychalcone alt_id: CHEBI:19219 alt_id: CHEBI:6055 alt_id: CHEBI:10785 alt_id: CHEBI:14641 def: "A chalcone that has formula C15H12O5." [] synonym: "Chalconaringenin" RELATED [ChemIDplus:] synonym: "(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4',6',4-tetrahydroxychalcone" RELATED [ChEBI:] synonym: "tetrahydroxychalcone" RELATED [ChEBI:] synonym: "2'4'6'4-Tetrahydroxychalcone" RELATED [KEGG COMPOUND:] synonym: "Isosalipurpol" RELATED [KEGG COMPOUND:] synonym: "Naringenin chalcone" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12120264 "LIPID MAPS instance" xref: ChEMBL:310154 "ChEMBL COMPOUND" xref: KEGG COMPOUND:73692-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C06561 "KEGG COMPOUND" is_a: CHEBI:23086 [Term] id: CHEBI:28150 name: 2',4',6'-Trihydroxy-3'-formyldihydrochalcone alt_id: CHEBI:19220 alt_id: CHEBI:829 is_a: CHEBI:23086 [Term] id: CHEBI:28523 name: 2',6'-Dihydroxy-4'-methoxydihydrochalcone alt_id: CHEBI:19223 alt_id: CHEBI:832 is_a: CHEBI:23086 [Term] id: CHEBI:27916 name: 2'-Hydroxychalcone alt_id: CHEBI:840 alt_id: CHEBI:19265 is_a: CHEBI:23086 [Term] id: CHEBI:27618 name: chalcone alt_id: CHEBI:3571 alt_id: CHEBI:23085 def: "A styrene that has formula C15H12O." [] synonym: "1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-benzylideneacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenylacrylophenone" RELATED [NIST Chemistry WebBook:] synonym: "styryl phenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "beta-benzoylstyrene" RELATED [NIST Chemistry WebBook:] synonym: "Chalkon" RELATED [ChEBI:] synonym: "Benzylideneacetophenone" RELATED [KEGG COMPOUND:] synonym: "Chalcone" EXACT [KEGG COMPOUND:] synonym: "1,3-Diphenyl-2-propen-1-one" RELATED [KEGG COMPOUND:] synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:94-41-7 "CAS Registry Number" xref: Beilstein:509985 "Beilstein Registry Number" xref: Gmelin:29124 "Gmelin Registry Number" xref: KEGG COMPOUND:94-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C01484 "KEGG COMPOUND" xref: ChemIDplus:94-41-7 "CAS Registry Number" is_a: CHEBI:26799 is_a: CHEBI:23086 [Term] id: CHEBI:48965 name: trans-chalcone def: "A chalcone that has formula C15H12O." [] synonym: "(2E)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl trans-styryl ketone" RELATED [ChemIDplus:] synonym: "(E)-chalcone" RELATED [ChemIDplus:] synonym: "phenyl (E)--2-phenylethenyl ketone" RELATED [ChemIDplus:] synonym: "trans-benzalacetophenone" RELATED [ChemIDplus:] synonym: "(E)-1,3-diphenyl-2-propen-1-one" RELATED [ChemIDplus:] synonym: "trans-benzylideneacetophenone" RELATED [ChemIDplus:] synonym: "(2E)-1,3-diphenyl-2-propen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "(E)-benzylideneacetophenone" RELATED [ChemIDplus:] synonym: "C15H12O" RELATED FORMULA [ChEBI:] synonym: "O=C(\\C=C\\c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:102689 "ChEMBL COMPOUND" xref: ChemIDplus:614-47-1 "CAS Registry Number" xref: Beilstein:742765 "Beilstein Registry Number" xref: NIST Chemistry WebBook:614-47-1 "CAS Registry Number" xref: Gmelin:556122 "Gmelin Registry Number" is_a: CHEBI:27618 [Term] id: CHEBI:48966 name: cis-chalcone def: "A chalcone that has formula C15H12O." [] synonym: "(2Z)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O" RELATED FORMULA [ChEBI:] synonym: "O=C(c1ccccc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1210466 "Beilstein Registry Number" is_a: CHEBI:27618 [Term] id: CHEBI:27655 name: Davidigenin alt_id: CHEBI:23562 alt_id: CHEBI:4332 is_a: CHEBI:23086 [Term] id: CHEBI:28106 name: Isobavachalcone alt_id: CHEBI:24881 alt_id: CHEBI:5984 is_a: CHEBI:23086 [Term] id: CHEBI:18131 name: licodione alt_id: CHEBI:25033 alt_id: CHEBI:6454 alt_id: CHEBI:14505 def: "A chalcone that has formula C15H12O5." [] synonym: "1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Licodione" EXACT [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QIEKMEBGIJSGGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12120396 "LIPID MAPS instance" xref: Beilstein:2700999 "Beilstein Registry Number" xref: KEGG COMPOUND:C01592 "KEGG COMPOUND" xref: KEGG COMPOUND:61153-76-2 "CAS Registry Number" is_a: CHEBI:23086 [Term] id: CHEBI:15789 name: 2'-O-methyllicodione alt_id: CHEBI:11393 alt_id: CHEBI:846 alt_id: CHEBI:19230 def: "An aromatic ether that has formula C16H14O5." [] synonym: "1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-O-Methyllicodione" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMOSJPZKOKLUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12120397 "LIPID MAPS instance" xref: Beilstein:3619661 "Beilstein Registry Number" xref: KEGG COMPOUND:C02922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18131 is_a: CHEBI:35618 [Term] id: CHEBI:10836 name: 2',3,4,4',6'-pentahydroxychalcone def: "A chalcone that has formula C15H12O6." [] synonym: "2',3,4,4',6'-pentahydroxychalcone" EXACT [UniProt:] synonym: "Eriodictyol chalcone" RELATED [KEGG COMPOUND:] synonym: "3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBYNQCDRNZCNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15525 "KEGG COMPOUND" xref: ChemIDplus:73692-51-0 "CAS Registry Number" is_a: CHEBI:23086 [Term] id: CHEBI:48967 name: trans-2',3,4,4',6'-pentahydroxychalcone def: "A 2',3,4,4',6'-pentahydroxychalcone that has formula C15H12O6." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBYNQCDRNZCNX-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12120271 "LIPID MAPS instance" xref: Beilstein:3402248 "Beilstein Registry Number" xref: Beilstein:2153776 "Beilstein Registry Number" xref: ChEMBL:309979 "ChEMBL COMPOUND" is_a: CHEBI:10836 [Term] id: CHEBI:519567 name: 2'-O-methylisoliquiritigenin def: "A chalcone compound having hydroxy substituents at the 4- and 4'-positions and a methoxy substituent at the 2'-position." [] synonym: "4,4'-dihydroxy-2'-methoxychalcone" RELATED [ChEMBL:] synonym: "(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-O-methylisoliquiritigenin" EXACT [UniProt:] synonym: "C16H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=PACBGANPVNHGNP-RUDMXATFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15531 "KEGG COMPOUND" xref: Beilstein:3060129 "Beilstein Registry Number" xref: ChEBI:LMPK12120098 "LIPID MAPS instance" is_a: CHEBI:23086 relationship: has_functional_parent CHEBI:310312 [Term] id: CHEBI:310312 name: isoliquiritigenin alt_id: CHEBI:6022 alt_id: CHEBI:43173 def: "trans-Chalcone hydroxylated at C-2', -4 and -4'. It is a precursor to many flavonones in many plants." [] synonym: "isoliquiritigenin" EXACT [UniProt:] synonym: "trans-2',4,4'-trihydroxychalcone" RELATED [ChEBI:] synonym: "(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone" RELATED [ChEMBL:] synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,2',4'-Trihydroxychalcone" RELATED [ChemIDplus:] synonym: "Isoliquiritigenin" EXACT [KEGG COMPOUND:] synonym: "2',4,4'-Trihydroxychalcone" RELATED [ChemIDplus:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20146476 "PubMed citation" xref: CiteXplore:21945440 "PubMed citation" xref: CiteXplore:19067384 "PubMed citation" xref: CiteXplore:21720042 "PubMed citation" xref: CiteXplore:21158449 "PubMed citation" xref: Reaxys:1914296 "Reaxys Registry Number" xref: CiteXplore:21866899 "PubMed citation" xref: CiteXplore:22076338 "PubMed citation" xref: CiteXplore:11853176 "PubMed citation" xref: CiteXplore:21815175 "PubMed citation" xref: CiteXplore:15878356 "PubMed citation" xref: CiteXplore:21691759 "PubMed citation" xref: Wikipedia:Isoliquiritigenin "Wikipedia" xref: KEGG COMPOUND:C08650 "KEGG COMPOUND" xref: Beilstein:1914296 "Beilstein Registry Number" xref: KEGG COMPOUND:961-29-5 "CAS Registry Number" xref: ChemIDplus:961-29-5 "CAS Registry Number" xref: PDBeChem:HCC "PDBeChem" xref: LIPID MAPS:LMPK12120096 "LIPID MAPS instance" relationship: has_role CHEBI:59997 relationship: has_role CHEBI:26130 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:50268 is_a: CHEBI:23086 [Term] id: CHEBI:3237 name: butein def: "A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'." [] synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,2',4'-Tetrahydroxychalcone" RELATED [ChemIDplus:] synonym: "2',3,4,4'-Tetrahydroxychalcone" RELATED [ChemIDplus:] synonym: "(E)-2',3,4,4'-terahydroxychalcone" RELATED [ChEBI:] synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Butein" EXACT [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=AYMYWHCQALZEGT-ORCRQEGFSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Butein "Wikipedia" xref: CiteXplore:22180353 "PubMed citation" xref: CiteXplore:21131551 "PubMed citation" xref: CiteXplore:19643530 "PubMed citation" xref: CiteXplore:20681544 "PubMed citation" xref: CiteXplore:20515942 "PubMed citation" xref: KEGG COMPOUND:487-52-5 "CAS Registry Number" xref: CiteXplore:22245810 "PubMed citation" xref: CiteXplore:21212525 "PubMed citation" xref: CiteXplore:20826149 "PubMed citation" xref: CiteXplore:20696233 "PubMed citation" xref: CiteXplore:21770460 "PubMed citation" xref: CiteXplore:22114764 "PubMed citation" xref: KEGG COMPOUND:C08578 "KEGG COMPOUND" xref: CiteXplore:22185775 "PubMed citation" xref: CiteXplore:21170936 "PubMed citation" xref: ChemIDplus:487-52-5 "CAS Registry Number" xref: LIPID MAPS:LMPK12120111 "LIPID MAPS instance" xref: CiteXplore:21964506 "PubMed citation" xref: Reaxys:2056928 "Reaxys Registry Number" xref: CiteXplore:22155143 "PubMed citation" xref: ChEMBL:310267 "ChEMBL COMPOUND" is_a: CHEBI:23086 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:48550 relationship: has_role CHEBI:35610 [Term] id: CHEBI:16968 name: 1,8-diazacyclotetradecane-2,9-dione alt_id: CHEBI:562 alt_id: CHEBI:18957 alt_id: CHEBI:11183 def: "A ketone that has formula C12H22N2O2." [] synonym: "1,8-diazacyclotetradecane-2,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-Diazacyclotetradecane-2,9-dione" EXACT [KEGG COMPOUND:] synonym: "C12H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCNC(=O)CCCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=HERSSAVMHCMYSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04277 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:17700 name: undecan-2-one alt_id: CHEBI:19792 alt_id: CHEBI:1280 alt_id: CHEBI:11658 def: "A ketone that has formula C11H22O." [] synonym: "undecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hendecanone" RELATED [ChEBI:] synonym: "2-Undecanone" RELATED [KEGG COMPOUND:] synonym: "Methyl nonyl ketone" RELATED [KEGG COMPOUND:] synonym: "2-Hendecanone" RELATED [KEGG COMPOUND:] synonym: "C11H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA12000002 "LIPID MAPS instance" xref: KEGG COMPOUND:C01875 "KEGG COMPOUND" xref: KEGG COMPOUND:112-12-9 "CAS Registry Number" is_a: CHEBI:17087 [Term] id: CHEBI:20485 name: 4H-pyrid-4-one is_a: CHEBI:17087 [Term] id: CHEBI:28630 name: 3-hydroxypyridin-4(1H)-one alt_id: CHEBI:1511 alt_id: CHEBI:20031 alt_id: CHEBI:20048 alt_id: CHEBI:11818 def: "A 4H-pyrid-4-one that has formula C5H5NO2." [] synonym: "3-hydroxy-4(1H)-pyridinone" RELATED [ChemIDplus:] synonym: "3-hydroxypyridine-4-one" RELATED [ChemIDplus:] synonym: "3-hydroxypyridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-4-pyridone" RELATED [ChemIDplus:] synonym: "3-Hydroxypyridin-4(1H)-one" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxy-4H-pyrid-4-one" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-4(1H)-pyridinone" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c[nH]ccc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUUVWCJGRQCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1121-23-9 "CAS Registry Number" xref: ChEMBL:230082 "ChEMBL COMPOUND" xref: Beilstein:1524343 "Beilstein Registry Number" xref: KEGG COMPOUND:C03927 "KEGG COMPOUND" xref: KEGG COMPOUND:1121-23-9 "CAS Registry Number" is_a: CHEBI:20485 is_a: CHEBI:20485 [Term] id: CHEBI:22187 name: acetophenones is_a: CHEBI:17087 [Term] id: CHEBI:27538 name: 4-chloroacetophenone alt_id: CHEBI:1801 alt_id: CHEBI:20330 is_a: CHEBI:36683 is_a: CHEBI:22187 [Term] id: CHEBI:28758 name: 2',6'-Dihydroxy-4'-methoxyacetophenone alt_id: CHEBI:19222 alt_id: CHEBI:831 is_a: CHEBI:22187 [Term] id: CHEBI:28242 name: 4'-Hydroxy-3'-prenylacetophenone alt_id: CHEBI:1731 alt_id: CHEBI:20255 is_a: CHEBI:22187 [Term] id: CHEBI:28735 name: 4-Nitroacetophenone alt_id: CHEBI:1908 alt_id: CHEBI:20454 is_a: CHEBI:22187 [Term] id: CHEBI:24668 name: hydroxyacetophenone is_a: CHEBI:22187 [Term] id: CHEBI:23776 name: dihydroxyacetophenone is_a: CHEBI:24668 [Term] id: CHEBI:18414 name: 2',4'-dihydroxyacetophenone alt_id: CHEBI:19221 alt_id: CHEBI:830 def: "A dihydroxyacetophenone that has formula C8H8O3." [] synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Acetylresorcinol" RELATED [ChemIDplus:] synonym: "2,4-Dihydroxyacetophenone" RELATED [KEGG COMPOUND:] synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "Resacetophenone" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89-84-9 "CAS Registry Number" xref: ChEMBL:491874 "ChEMBL COMPOUND" xref: KEGG COMPOUND:89-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C03663 "KEGG COMPOUND" is_a: CHEBI:23776 [Term] id: CHEBI:19868 name: 3,4'-dihydroxyacetophenone is_a: CHEBI:23776 [Term] id: CHEBI:35164 name: 2,4'-dihydroxyacetophenone alt_id: CHEBI:31127 alt_id: CHEBI:11433 def: "A dihydroxyacetophenone that has formula C8H8O3." [] synonym: "2-hydroxy-1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenacyl alcohol" RELATED [KEGG COMPOUND:] synonym: "2,4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1941305 "Beilstein Registry Number" xref: KEGG COMPOUND:C13635 "KEGG COMPOUND" xref: KEGG COMPOUND:5706-85-4 "CAS Registry Number" is_a: CHEBI:23776 [Term] id: CHEBI:25387 name: monohydroxyacetophenone is_a: CHEBI:24668 [Term] id: CHEBI:27769 name: 2',6'-Dimethoxy-4'-hydroxyacetophenone alt_id: CHEBI:833 alt_id: CHEBI:19224 is_a: CHEBI:25387 [Term] id: CHEBI:28341 name: 2-Hydroxyacetophenone alt_id: CHEBI:19625 alt_id: CHEBI:1144 is_a: CHEBI:25387 [Term] id: CHEBI:28032 name: 4'-hydroxyacetophenone alt_id: CHEBI:20257 alt_id: CHEBI:1732 def: "A monohydroxyacetophenone that has formula C8H8O2." [] synonym: "4-Hydroxyacetophenone" RELATED [ChemIDplus:] synonym: "4-Acetylphenol" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl methyl ketone" RELATED [ChemIDplus:] synonym: "para-Hydroxyacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "Methyl p-hydroxyphenyl ketone" RELATED [ChemIDplus:] synonym: "1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-hydroxyphenyl)ethan-1-one" RELATED [ChEBI:] synonym: "p-Hydroxyacetophenone" RELATED [ChemIDplus:] synonym: "4'-Hydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TXFPEBPIARQUIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-93-4 "CAS Registry Number" xref: NIST Chemistry WebBook:99-93-4 "CAS Registry Number" xref: ChEMBL:437801 "ChEMBL COMPOUND" xref: ChEBI:c0694 "UM-BBD compID" xref: KEGG COMPOUND:99-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C10700 "KEGG COMPOUND" is_a: CHEBI:25387 [Term] id: CHEBI:2440 name: acrovestone def: "An acetophenone that has formula C32H42O8." [] synonym: "1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrovestone" EXACT [KEGG COMPOUND:] synonym: "C32H42O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLFWXYAHGSXKAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24177-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C09916 "KEGG COMPOUND" xref: ChemIDplus:24177-16-0 "CAS Registry Number" xref: Beilstein:2611012 "Beilstein Registry Number" is_a: CHEBI:22187 [Term] id: CHEBI:2404 name: acetosyringone def: "An acetophenone that has formula C10H12O4." [] synonym: "1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3,5-dimethoxyacetophenone" RELATED [ChEBI:] synonym: "4'-Hydroxy-3',5'-dimethoxyacetophenone" RELATED [ChemIDplus:] synonym: "Acetosyringone" EXACT [KEGG COMPOUND:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOBTAOGJIWAGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2478-38-8 "CAS Registry Number" xref: Beilstein:1966119 "Beilstein Registry Number" xref: KEGG COMPOUND:2478-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C10664 "KEGG COMPOUND" xref: ChEMBL:475106 "ChEMBL COMPOUND" is_a: CHEBI:22187 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:49110 [Term] id: CHEBI:22726 name: benzophenones is_a: CHEBI:17087 [Term] id: CHEBI:23135 name: chlorobenzophenone is_a: CHEBI:22726 is_a: CHEBI:36683 [Term] id: CHEBI:27519 name: 4,4'-Dichlorobenzophenone alt_id: CHEBI:20261 alt_id: CHEBI:1739 is_a: CHEBI:23135 [Term] id: CHEBI:24677 name: hydroxybenzophenone def: "Any benzophenone into which is substituted one or more hydroxy groups." [] is_a: CHEBI:22726 [Term] id: CHEBI:15718 name: 2,3',4,6-tetrahydroxybenzophenone alt_id: CHEBI:11406 alt_id: CHEBI:861 alt_id: CHEBI:19291 def: "A hydroxybenzophenone that has formula C13H10O5." [] synonym: "(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',4,6-Tetrahydroxybenzophenone" EXACT [KEGG COMPOUND:] synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWRYPHZJTWQLFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545214 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06355 "KEGG COMPOUND" is_a: CHEBI:24677 [Term] id: CHEBI:28233 name: 2,4,6-Trihydroxybenzophenone alt_id: CHEBI:899 alt_id: CHEBI:19335 is_a: CHEBI:24677 [Term] id: CHEBI:34283 name: oxybenzone alt_id: CHEBI:569732 def: "A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively." [] synonym: "2-Benzoyl-5-methoxyphenol" RELATED [DrugBank:] synonym: "4-Methoxy-2-hydroxybenzophenone" RELATED [DrugBank:] synonym: "oxibenzona" RELATED INN [ChemIDplus:] synonym: "oxybenzone" RELATED INN [ChemIDplus:] synonym: "Benzophenone-3" RELATED [ChemIDplus:] synonym: "2-Hydroxy-4-methoxybenzophenone" RELATED [KEGG COMPOUND:] synonym: "(2-hydroxy-4-methoxyphenyl)(phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "oxybenzonum" RELATED INN [ChemIDplus:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C(=O)c2ccccc2)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:131-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C14285 "KEGG COMPOUND" xref: Patent:US2773903 "Patent" xref: DrugBank:DB01428 "DrugBank" xref: Beilstein:1913145 "Beilstein Registry Number" xref: NIST Chemistry WebBook:131-57-7 "CAS Registry Number" xref: Patent:US2861105 "Patent" xref: Wikipedia:Oxybenzone "Wikipedia" xref: CiteXplore:11169173 "PubMed citation" xref: Patent:US2861104 "Patent" xref: Patent:US3073866 "Patent" xref: KEGG DRUG:D05309 "KEGG DRUG" is_a: CHEBI:24677 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:50267 [Term] id: CHEBI:41308 name: benzophenone alt_id: CHEBI:3034 alt_id: CHEBI:41306 def: "The simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups." [] synonym: "diphenylmethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Ph2CO" RELATED [ChEBI:] synonym: "Diphenyl ketone" RELATED [KEGG COMPOUND:] synonym: "alpha-oxodiphenylmethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxoditane" RELATED [NIST Chemistry WebBook:] synonym: "benzoylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "Benzophenone" EXACT [KEGG COMPOUND:] synonym: "DIPHENYLMETHANONE" RELATED [PDBeChem:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21277784 "PubMed citation" xref: CiteXplore:17439666 "PubMed citation" xref: CiteXplore:20534002 "PubMed citation" xref: CiteXplore:21919502 "PubMed citation" xref: Reaxys:1238185 "Reaxys Registry Number" xref: DrugBank:DB01878 "DrugBank" xref: Wikipedia:Benzophenone "Wikipedia" xref: ChEMBL:247656 "ChEMBL COMPOUND" xref: CiteXplore:21238557 "PubMed citation" xref: CiteXplore:19939518 "PubMed citation" xref: Gmelin:4256 "Gmelin Registry Number" xref: Beilstein:1238185 "Beilstein Registry Number" xref: ChemIDplus:119-61-9 "CAS Registry Number" xref: NIST Chemistry WebBook:119-61-9 "CAS Registry Number" xref: KEGG COMPOUND:119-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C06354 "KEGG COMPOUND" xref: PDBeChem:BZQ "PDBeChem" relationship: has_role CHEBI:47868 relationship: has_role CHEBI:26619 is_a: CHEBI:22726 [Term] id: CHEBI:63630 name: tolcapone alt_id: CHEBI:9617 def: "Benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase." [] synonym: "(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-methyl-3,4-dihydroxy-5-nitrobenzophenone" RELATED [ChEBI:] synonym: "3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-4'-methyl-5-nitrobenzophenone" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-nitro-4'-methylbenzophenone" RELATED [ChEBI:] synonym: "tolcapone" RELATED INN [ChemIDplus:] synonym: "C14H11NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21521027 "PubMed citation" xref: CiteXplore:20502133 "PubMed citation" xref: Wikipedia:Tolcapone "Wikipedia" xref: DrugBank:DB00323 "DrugBank" xref: Patent:EP237929 "Patent" xref: CiteXplore:20381177 "PubMed citation" xref: KEGG DRUG:D00786 "KEGG DRUG" xref: Reaxys:8151577 "Reaxys Registry Number" xref: Patent:US5236952 "Patent" xref: CiteXplore:22136163 "PubMed citation" xref: ChEMBL:367825 "ChEMBL COMPOUND" is_a: CHEBI:22726 relationship: has_role CHEBI:48406 relationship: has_role CHEBI:48407 [Term] id: CHEBI:22951 name: butanone is_a: CHEBI:17087 [Term] id: CHEBI:15951 name: 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one alt_id: CHEBI:1583 alt_id: CHEBI:20111 alt_id: CHEBI:11850 def: "A butanone that has formula C11H14O4." [] synonym: "3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT [KEGG COMPOUND:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:123080 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07350 "KEGG COMPOUND" is_a: CHEBI:22951 [Term] id: CHEBI:38563 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one def: "A butanone that has formula C7H14OS." [] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-methylmercapto-2-butanone" RELATED [ChEBI:] synonym: "3,3-Dimethyl-1-methylthio-2-butanone" RELATED [ChemIDplus:] synonym: "C7H14OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MHHUUPYWCAKNBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1747102 "Beilstein Registry Number" xref: ChemIDplus:39199-12-7 "CAS Registry Number" is_a: CHEBI:22951 is_a: CHEBI:22327 [Term] id: CHEBI:38564 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime def: "A ketoxime that has formula C7H15NOS." [] synonym: "3,3-Dimethyl-1-methylthio-2-butanone oxime" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=NO)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WMNXDZQBHMQKLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39195-82-9 "CAS Registry Number" xref: Beilstein:2039406 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38563 is_a: CHEBI:24983 [Term] id: CHEBI:18044 name: dialkyl ketone alt_id: CHEBI:4485 alt_id: CHEBI:23663 alt_id: CHEBI:14136 synonym: "dialkyl ketones" RELATED [ChEBI:] synonym: "Dialkyl ketone" EXACT [KEGG COMPOUND:] synonym: "COR2" RELATED FORMULA [ChEBI:] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02146 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:50139 name: heptan-3-one def: "A dialkyl ketone that has formula C7H14O." [] synonym: "Ethyl n-butyl ketone" RELATED [ChemIDplus:] synonym: "Ethyl-n-butyl ketone" RELATED [ChemIDplus:] synonym: "Aethylbutylketon" RELATED [ChemIDplus:] synonym: "3-Heptanone" RELATED [ChemIDplus:] synonym: "Butyl ethyl ketone" RELATED [ChemIDplus:] synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Butyl ethyl ketone" RELATED [ChemIDplus:] synonym: "Ethylbutylcetone" RELATED [ChemIDplus:] synonym: "C7H14O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGAZZOYFWWSOGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:106-35-4 "CAS Registry Number" xref: Beilstein:506161 "Beilstein Registry Number" is_a: CHEBI:18044 [Term] id: CHEBI:24523 name: heptenone is_a: CHEBI:17087 [Term] id: CHEBI:16310 name: sulcatone alt_id: CHEBI:9324 alt_id: CHEBI:26818 alt_id: CHEBI:15134 def: "A heptenone that has formula C8H14O." [] synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG COMPOUND:] synonym: "Sulcatone" EXACT [KEGG COMPOUND:] synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG COMPOUND:] synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI:] synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI:] synonym: "C8H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:168730 "ChEMBL COMPOUND" xref: KEGG COMPOUND:110-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C07287 "KEGG COMPOUND" is_a: CHEBI:24523 [Term] id: CHEBI:24573 name: hexanone is_a: CHEBI:17087 [Term] id: CHEBI:18351 name: 4-hydroxyhexan-3-one alt_id: CHEBI:1866 alt_id: CHEBI:20379 alt_id: CHEBI:11995 def: "A hexanone that has formula C6H12O2." [] synonym: "4-hydroxyhexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-hexanone" RELATED [KEGG COMPOUND:] synonym: "Propioin" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyhexan-3-one" EXACT [KEGG COMPOUND:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)C(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCYVGUCBRYGTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4984-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C02948 "KEGG COMPOUND" is_a: CHEBI:24573 [Term] id: CHEBI:24581 name: hexenone is_a: CHEBI:17087 [Term] id: CHEBI:25579 name: nonanone is_a: CHEBI:17087 [Term] id: CHEBI:29064 name: 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one alt_id: CHEBI:552 alt_id: CHEBI:11177 alt_id: CHEBI:18947 def: "A nonanone that has formula C10H16O3." [] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT [KEGG COMPOUND:] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo-[3.2.2]nonan-3-one" RELATED [ChEBI:] synonym: "C10H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)OC2(C)CCC1CC(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KAUZXNDCPVMFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04718 "KEGG COMPOUND" is_a: CHEBI:25579 [Term] id: CHEBI:16111 name: nonane-4,6-dione alt_id: CHEBI:7615 alt_id: CHEBI:25577 alt_id: CHEBI:14664 def: "A nonanone that has formula C9H16O2." [] synonym: "nonane-4,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonane-4,6-dione" EXACT [KEGG COMPOUND:] synonym: "C9H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDYWPVCQPUPOJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02445 "KEGG COMPOUND" is_a: CHEBI:25579 [Term] id: CHEBI:25892 name: pentanone is_a: CHEBI:17087 [Term] id: CHEBI:26188 name: polyketide def: "Natural compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] synonym: "polyketide" EXACT [ChEBI:] synonym: "polyketides" RELATED [ChEBI:] is_a: CHEBI:17087 relationship: has_role CHEBI:26619 [Term] id: CHEBI:48120 name: anthracycline def: "Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine." [] synonym: "anthracyclines" RELATED [ChEBI:] synonym: "anthracycline" EXACT [ChEBI:] is_a: CHEBI:26188 relationship: is_conjugate_base_of CHEBI:64678 [Term] id: CHEBI:49322 name: anthracycline antibiotic alt_id: CHEBI:22573 alt_id: CHEBI:22574 def: "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity." [] synonym: "anthracycline antibiotics" RELATED [ChEBI:] synonym: "anthracyclines" RELATED [ChEBI:] relationship: has_role CHEBI:22582 is_a: CHEBI:48120 [Term] id: CHEBI:31856 name: mithramycin def: "An aureolic acid that has formula C52H76O24." [] synonym: "Mithramycine" RELATED [ChemIDplus:] synonym: "aureolic acid" RELATED [ChemIDplus:] synonym: "Plicamycine" RELATED [ChemIDplus:] synonym: "Plicamycin" RELATED [KEGG DRUG:] synonym: "Plicamycinum" RELATED [ChEBI:] synonym: "Mithracin" RELATED [KEGG DRUG:] synonym: "(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mithramycinum" RELATED [ChemIDplus:] synonym: "C52H76O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFCUWKMKBJTWLW-BKHRDMLASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18378-89-7 "CAS Registry Number" xref: KEGG COMPOUND:C12389 "KEGG COMPOUND" xref: KEGG DRUG:D00468 "KEGG DRUG" xref: ChemIDplus:18378-89-7 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:23007 relationship: has_role CHEBI:37416 is_a: CHEBI:49322 is_a: CHEBI:52513 [Term] id: CHEBI:31181 name: aklavinone def: "An anthracycline that has formula C22H20O8." [] synonym: "Aklavinone" EXACT [KEGG COMPOUND:] synonym: "Aklavinon" RELATED [ChEBI:] synonym: "methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aclavinone" RELATED [ChemIDplus:] synonym: "C22H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RACGRCLGVYXIAO-YOKWENHESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16234-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C12424 "KEGG COMPOUND" xref: KEGG COMPOUND:16234-96-1 "CAS Registry Number" xref: Beilstein:3041138 "Beilstein Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:48120 [Term] id: CHEBI:44504 name: nogalamycin def: "An anthracycline that has formula C39H49NO16." [] synonym: "Nogalamycinum" RELATED [ChemIDplus:] synonym: "NOGALAMYCIN" EXACT [PDBeChem:] synonym: "Nogalamycine" RELATED [ChemIDplus:] synonym: "C39H49NO16" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12C[C@@H](C[C@](C)(O1)c1cc(O)c3C(=O)c4c(O)c5[C@H](C[C@](C)(O)[C@H](C(=O)OC)c5cc4C(=O)c3c1C2)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]1OC)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZYQGHSTXUZJF-ZBRHGPMOSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NGM "PDBeChem" xref: ChemIDplus:1404-15-5 "CAS Registry Number" is_a: CHEBI:48120 relationship: has_role CHEBI:35610 [Term] id: CHEBI:25106 name: macrolide def: "A macrocyclic lactone with a ring of twelve or more members derived from a polyketide." [] synonym: "macrolides" RELATED [ChEBI:] synonym: "macrolide" EXACT [ChEBI:] synonym: "Makrolid" RELATED [ChEBI:] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Macrolide "Wikipedia" is_a: CHEBI:26188 is_a: CHEBI:63944 [Term] id: CHEBI:25105 name: macrolide antibiotic def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." [] synonym: "Makrolidantibiotika" RELATED [ChEBI:] synonym: "macrolide antibiotics" RELATED [ChEBI:] is_a: CHEBI:25106 relationship: has_role CHEBI:22582 [Term] id: CHEBI:23953 name: erythromycins is_a: CHEBI:25105 relationship: has_functional_parent CHEBI:23955 [Term] id: CHEBI:48923 name: erythromycin def: "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus)." [] synonym: "eritromicina" RELATED [ChEBI:] synonym: "erythromycine" RELATED [ChEBI:] xref: Patent:US2653899 "Patent" is_a: CHEBI:23953 relationship: is_conjugate_acid_of CHEBI:64290 [Term] id: CHEBI:42355 name: erythromycin A alt_id: CHEBI:112506 alt_id: CHEBI:23950 alt_id: CHEBI:42352 alt_id: CHEBI:4841 alt_id: CHEBI:4843 alt_id: CHEBI:28672 def: "An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "erythromycine" RELATED INN [ChemIDplus:] synonym: "3''-O-demethylerythromycin" RELATED [ChemIDplus:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:] synonym: "erythromycin" EXACT IUPAC_NAME [IUPAC:] synonym: "erythromycinum" RELATED INN [ChemIDplus:] synonym: "erythromycin" RELATED INN [ChemIDplus:] synonym: "eritromicina" RELATED INN [ChemIDplus:] synonym: "Erythromycin" RELATED [ChEMBL:] synonym: "Erythromycin A" EXACT [ChEMBL:] synonym: "ERYTHROMYCIN" RELATED [ChEMBL:] synonym: "ERYTHROMYCIN A" EXACT [PDBeChem:] synonym: "Abomacetin" RELATED [KEGG COMPOUND:] synonym: "Erythromycin" RELATED [KEGG COMPOUND:] synonym: "Erythromycin A" EXACT [KEGG COMPOUND:] synonym: "Erythromycin C" RELATED [KEGG COMPOUND:] synonym: "C37H67NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-13804 "MetaCyc" xref: DrugBank:DB00199 "DrugBank" xref: ChemIDplus:114-07-8 "CAS Registry Number" xref: Beilstein:75279 "Beilstein Registry Number" xref: Patent:US2823203 "Patent" xref: KEGG DRUG:D00140 "KEGG DRUG" xref: Beilstein:75000 "Beilstein Registry Number" xref: LIPID MAPS:LMPK04000006 "LIPID MAPS instance" xref: Reaxys:75279 "Reaxys Registry Number" xref: ChemIDplus:1675-02-1 "CAS Registry Number" xref: PDBeChem:ERY "PDBeChem" xref: KEGG COMPOUND:114-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C01912 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48848 is_a: CHEBI:48923 relationship: is_conjugate_base_of CHEBI:64268 [Term] id: CHEBI:48913 name: erythromycin A 2'-propanoate def: "An erythromycin derivative that has formula C40H71NO14." [] synonym: "erythromycin 2'-propanoate" RELATED [ChemIDplus:] synonym: "erythromycin propionate" RELATED [ChemIDplus:] synonym: "propionylerythromycin" RELATED [ChemIDplus:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "erythromycin 2'-propionate" RELATED [ChemIDplus:] synonym: "C40H71NO14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYQXKHPOXXXCTP-CSLYCKPJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134-36-1 "CAS Registry Number" xref: Beilstein:76686 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42355 is_a: CHEBI:48924 [Term] id: CHEBI:48844 name: roxithromycin def: "Semisynthetic derivative of erythromycin A." [] synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" RELATED [Patent:] synonym: "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-HITVVWEBSA-N" RELATED InChIKey [ChEBI:] xref: Patent:FR2473525 "Patent" xref: Beilstein:6951235 "Beilstein Registry Number" xref: Patent:US4349545 "Patent" xref: DrugBank:DB00778 "DrugBank" xref: ChEMBL:1000384 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:42355 is_a: CHEBI:48924 [Term] id: CHEBI:48935 name: (E)-roxithromycin alt_id: CHEBI:45437 alt_id: CHEBI:48846 def: "A major geometrical isomer of roxithromycin." [] synonym: "ROXITHROMYCIN" RELATED [PDBeChem:] synonym: "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "roxitromicina" RELATED INN [ChemIDplus:] synonym: "roxithromycine" RELATED INN [ChemIDplus:] synonym: "roxithromycin" RELATED INN [ChemIDplus:] synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" RELATED [ChemIDplus:] synonym: "roxithromycinum" RELATED INN [ChemIDplus:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:786036 "ChEMBL COMPOUND" xref: PDBeChem:ROX "PDBeChem" xref: ChemIDplus:80214-83-1 "CAS Registry Number" xref: Beilstein:5900029 "Beilstein Registry Number" is_a: CHEBI:48844 [Term] id: CHEBI:32109 name: (Z)-roxithromycin def: "A minor geometrical isomer of roxithromycin." [] synonym: "(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Roxithromycin" RELATED [KEGG COMPOUND:] synonym: "C41H76N2O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-HEWSMUCTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13173 "KEGG COMPOUND" xref: KEGG DRUG:D01710 "KEGG DRUG" is_a: CHEBI:48844 [Term] id: CHEBI:28239 name: erythromycin E alt_id: CHEBI:4845 alt_id: CHEBI:23952 def: "An erythromycin that has formula C37H65NO14." [] synonym: "1'',16-epoxyerythromycin" RELATED [ChemIDplus:] synonym: "(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythromycin E" EXACT [KEGG COMPOUND:] synonym: "C37H65NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRUSTPADOGZAML-LMXGZOGMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06634 "KEGG COMPOUND" xref: ChemIDplus:41451-91-6 "CAS Registry Number" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:42355 [Term] id: CHEBI:28196 name: erythromycin B alt_id: CHEBI:4842 alt_id: CHEBI:23949 def: "An erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] synonym: "berythromycin" RELATED INN [ChemIDplus:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythromycin" RELATED [ChemIDplus:] synonym: "beritromicina" RELATED INN [ChemIDplus:] synonym: "berythromycine" RELATED INN [ChemIDplus:] synonym: "berythromycinum" RELATED INN [ChemIDplus:] synonym: "Erythromycin B" EXACT [KEGG COMPOUND:] synonym: "C37H67NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDRYSCOQVVUBIJ-PPGFLMPOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:74652 "Beilstein Registry Number" xref: ChemIDplus:5206722 "Beilstein Registry Number" xref: LIPID MAPS:LMPK04000012 "LIPID MAPS instance" xref: Reaxys:74652 "Reaxys Registry Number" xref: Patent:CN101104631 "Patent" xref: CiteXplore:10669574 "PubMed citation" xref: CiteXplore:21175699 "PubMed citation" xref: MetaCyc:CPD-13805 "MetaCyc" xref: KEGG DRUG:D03098 "KEGG DRUG" xref: CiteXplore:20381987 "PubMed citation" xref: KEGG COMPOUND:C06653 "KEGG COMPOUND" xref: ChemIDplus:527-75-3 "CAS Registry Number" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:27977 [Term] id: CHEBI:28331 name: erythromycin D alt_id: CHEBI:23951 alt_id: CHEBI:4844 def: "An erythromycin that has formula C36H65NO12." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythromycin D" EXACT [KEGG COMPOUND:] synonym: "C36H65NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLQUUOKNEOQBSW-KEGKUKQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8466359 "Beilstein Registry Number" xref: KEGG COMPOUND:C06633 "KEGG COMPOUND" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:27977 relationship: is_conjugate_base_of CHEBI:63677 [Term] id: CHEBI:64273 name: erythromycin C def: "An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3''-O-Demethylerythromycin" RELATED [ChemIDplus:] synonym: "C36H65NO13" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWFRKHPRXPSWNT-QNPWSHAKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK04000009 "LIPID MAPS instance" xref: ChemIDplus:1675-02-1 "CAS Registry Number" xref: CiteXplore:15870344 "PubMed citation" xref: Patent:US5476843 "Patent" xref: Reaxys:75000 "Reaxys Registry Number" xref: MetaCyc:CPD-13951 "MetaCyc" xref: CiteXplore:4587460 "PubMed citation" xref: KEGG COMPOUND:C06616 "KEGG COMPOUND" xref: CiteXplore:15530995 "PubMed citation" xref: CiteXplore:4995842 "PubMed citation" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:48848 relationship: is_conjugate_base_of CHEBI:64258 [Term] id: CHEBI:48924 name: erythromycin derivative is_a: CHEBI:23953 [Term] id: CHEBI:17658 name: tylosin alt_id: CHEBI:27172 alt_id: CHEBI:46150 alt_id: CHEBI:9787 alt_id: CHEBI:15275 def: "A macrolide antibiotic that has formula C46H77NO17." [] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Tylosin" EXACT [KEGG COMPOUND:] synonym: "C46H77NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK04000004 "LIPID MAPS instance" xref: ChEMBL:164102 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1401-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C01457 "KEGG COMPOUND" is_a: CHEBI:25106 is_a: CHEBI:25105 [Term] id: CHEBI:39221 name: macrolide pesticide is_a: CHEBI:25105 [Term] id: CHEBI:39218 name: macrolide acaricide relationship: has_role CHEBI:39216 is_a: CHEBI:39221 [Term] id: CHEBI:39219 name: avermectin acaricide is_a: CHEBI:39218 is_a: CHEBI:39220 [Term] id: CHEBI:39214 name: abamectin def: "Mixture of 80% avermectin B1a and 20% avermectin B1b." [] synonym: "Zephyr" RELATED [ChemIDplus:] synonym: "Avid" RELATED [ChemIDplus:] synonym: "avermectin B1" RELATED [ChemIDplus:] synonym: "Abamectin" EXACT [ChemIDplus:] synonym: "MK 936" RELATED [ChemIDplus:] synonym: "Agri-Mek" RELATED [ChemIDplus:] xref: ChemIDplus:71751-41-2 "CAS Registry Number" is_a: CHEBI:39213 relationship: has_part CHEBI:29534 relationship: has_part CHEBI:29537 is_a: CHEBI:39219 relationship: has_role CHEBI:39217 is_a: CHEBI:60004 [Term] id: CHEBI:39222 name: milbemycin acaricide is_a: CHEBI:39224 is_a: CHEBI:39218 [Term] id: CHEBI:39225 name: milbemectin def: "Mixture of 70% of milbemycin A4 and 30% of milbemycin A3." [] is_a: CHEBI:39222 is_a: CHEBI:39223 relationship: has_part CHEBI:39228 relationship: has_part CHEBI:39229 [Term] id: CHEBI:39209 name: macrolide insecticide relationship: has_role CHEBI:39208 is_a: CHEBI:39221 [Term] id: CHEBI:39210 name: spinosyn insecticide is_a: CHEBI:39209 [Term] id: CHEBI:39211 name: spinosad def: "A mixture of spinosyn A and spinosyn D." [] synonym: "Spinosad" EXACT [ChemIDplus:] synonym: "Tracer" RELATED [ChemIDplus:] synonym: "Tracer Naturalyte" RELATED [ChemIDplus:] xref: ChemIDplus:168316-95-8 "CAS Registry Number" is_a: CHEBI:39210 relationship: has_part CHEBI:9232 relationship: has_part CHEBI:9230 [Term] id: CHEBI:9230 name: spinosyn A def: "A spinosyn that has formula C41H65NO10." [] synonym: "A 83543A" RELATED [ChemIDplus:] synonym: "lepicidin A" RELATED [ChemIDplus:] synonym: "Spinosyn A" EXACT [KEGG COMPOUND:] synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H65NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRJQTHAZUNRMPR-UYQKXTDMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:562279 "ChEMBL COMPOUND" xref: KEGG COMPOUND:131929-60-7 "CAS Registry Number" xref: Beilstein:6838034 "Beilstein Registry Number" xref: KEGG COMPOUND:C11054 "KEGG COMPOUND" xref: ChemIDplus:131929-60-7 "CAS Registry Number" is_a: CHEBI:39207 is_a: CHEBI:39210 [Term] id: CHEBI:9232 name: spinosyn D def: "A spinosyn that has formula C42H67NO10." [] synonym: "Spinosyn D" EXACT [KEGG COMPOUND:] synonym: "A 83543D" RELATED [ChemIDplus:] synonym: "(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H67NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDECBWLKMPEKPM-PSCJHHPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:131929-63-0 "CAS Registry Number" xref: ChEMBL:562280 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11056 "KEGG COMPOUND" xref: Beilstein:8181763 "Beilstein Registry Number" xref: ChemIDplus:131929-63-0 "CAS Registry Number" is_a: CHEBI:39207 is_a: CHEBI:39210 [Term] id: CHEBI:39213 name: avermectin insecticide is_a: CHEBI:39209 is_a: CHEBI:39220 [Term] id: CHEBI:39230 name: emamectin def: "A mixture of emamectin B1a (major component) and emamectin B1b (minor component)." [] synonym: "4''-epi-methylamino-4''-deoxyavermectin B1" RELATED [ChemIDplus:] synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" RELATED [ChemIDplus:] synonym: "emamectin" EXACT [ChemIDplus:] xref: ChemIDplus:137335-79-6 "CAS Registry Number" xref: ChemIDplus:119791-41-2 "CAS Registry Number" is_a: CHEBI:39213 relationship: has_part CHEBI:39231 relationship: has_part CHEBI:39232 [Term] id: CHEBI:39233 name: emamectin benzoate synonym: "(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate" RELATED [ChemIDplus:] synonym: "methylamino abamectin benzoate" RELATED [ChemIDplus:] synonym: "Emamectin benzoate" EXACT [ChemIDplus:] synonym: "MK 244" RELATED [ChemIDplus:] synonym: "Proclaim" RELATED [ChemIDplus:] xref: ChemIDplus:155569-91-8 "CAS Registry Number" xref: ChemIDplus:137512-74-4 "CAS Registry Number" is_a: CHEBI:39213 relationship: has_part CHEBI:39230 [Term] id: CHEBI:39223 name: milbemycin insecticide is_a: CHEBI:39224 is_a: CHEBI:39209 [Term] id: CHEBI:39220 name: avermectin pesticide is_a: CHEBI:39221 [Term] id: CHEBI:39224 name: milbemycin pesticide is_a: CHEBI:39221 [Term] id: CHEBI:48080 name: brefeldin A def: "A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity." [] synonym: "(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "decumbin" RELATED [ChemIDplus:] synonym: "ascotoxin" RELATED [ChemIDplus:] synonym: "Brefeldin A" EXACT [ChemIDplus:] synonym: "cyanein" RELATED [ChemIDplus:] synonym: "C16H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:25191 "Beilstein Registry Number" xref: Beilstein:5282047 "Beilstein Registry Number" xref: ChEMBL:124642 "ChEMBL COMPOUND" xref: ChemIDplus:20350-15-6 "CAS Registry Number" is_a: CHEBI:25105 [Term] id: CHEBI:2955 name: azithromycin alt_id: CHEBI:46596 def: "A macrolide antibiotic that has formula C38H72N2O12." [] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one" RELATED [ChemIDplus:] synonym: "Azenil" RELATED BRAND_NAME [DrugBank:] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Azifast" RELATED BRAND_NAME [ChEBI:] synonym: "Zithromax" RELATED BRAND_NAME [DrugBank:] synonym: "Hemomycin" RELATED BRAND_NAME [DrugBank:] synonym: "Zmax" RELATED BRAND_NAME [DrugBank:] synonym: "Azimakrol" RELATED BRAND_NAME [ChEBI:] synonym: "azithromycinum" RELATED INN [ChemIDplus:] synonym: "Azigram" RELATED BRAND_NAME [ChEBI:] synonym: "azitromicina" RELATED INN [WHO MedNet:] synonym: "azithromycine" RELATED INN [ChemIDplus:] synonym: "Azitromin" RELATED BRAND_NAME [ChEBI:] synonym: "C38H72N2O12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06838 "KEGG COMPOUND" xref: Reaxys:8820027 "Reaxys Registry Number" xref: KEGG DRUG:D07486 "KEGG DRUG" xref: ChemIDplus:83905-01-5 "CAS Registry Number" xref: Wikipedia:Azithromycin "Wikipedia" xref: DrugBank:DB00207 "DrugBank" xref: ChEMBL:112428 "ChEMBL COMPOUND" xref: Patent:BE892357 "Patent" xref: Patent:US4517359 "Patent" xref: Beilstein:5387583 "Beilstein Registry Number" xref: Reaxys:5387583 "Reaxys Registry Number" xref: PDBeChem:ZIT "PDBeChem" relationship: has_role CHEBI:36047 is_a: CHEBI:25105 [Term] id: CHEBI:2682 name: amphotericin B alt_id: CHEBI:106303 alt_id: CHEBI:566395 def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." [] synonym: "amphotericin B" RELATED INN [KEGG DRUG:] synonym: "Liposomal Amphotericin B" RELATED [DrugBank:] synonym: "AMPH-B" RELATED [DrugBank:] synonym: "amphotericine B" RELATED INN [ChemIDplus:] synonym: "amfotericina B" RELATED INN [ChemIDplus:] synonym: "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amphotericine B" RELATED [DrugBank:] synonym: "amphotericinum B" RELATED INN [ChemIDplus:] synonym: "C47H73NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00203 "KEGG DRUG" xref: Beilstein:4645978 "Beilstein Registry Number" xref: LIPID MAPS:LMPK06000002 "LIPID MAPS instance" xref: Reaxys:4645978 "Reaxys Registry Number" xref: DrugBank:DB00681 "DrugBank" xref: DrugBank:1397-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C06573 "KEGG COMPOUND" xref: KEGG DRUG:1397-89-3 "CAS Registry Number" xref: ChEMBL:108873 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1397-89-3 "CAS Registry Number" xref: ChemIDplus:1397-89-3 "CAS Registry Number" xref: Patent:US2908611 "Patent" xref: ChEMBL:1732516 "PubMed citation" xref: ChEMBL:17507115 "PubMed citation" is_a: CHEBI:25105 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35820 [Term] id: CHEBI:277842 name: amphotericin B methyl ester def: "The methyl ester of amphotericin B." [] synonym: "Methylamphotericin B" RELATED [ChemIDplus:] synonym: "Amphotericin B Me Ester" RELATED [ChEMBL:] synonym: "methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "AME" RELATED [ChEBI:] synonym: "C48H75NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAZIZEMIKKIBCA-TYVGYKFWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36148-89-7 "CAS Registry Number" xref: Beilstein:6264916 "Beilstein Registry Number" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:2682 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 [Term] id: CHEBI:31753 name: leucomycin V def: "A macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens." [] synonym: "Leucomycin V" EXACT [KEGG COMPOUND:] synonym: "[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde" RELATED [IUPAC:] synonym: "C35H59NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJOGTQLTFNMQG-KJHBSLKPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17724653 "PubMed citation" xref: KEGG COMPOUND:22875-15-6 "CAS Registry Number" xref: CiteXplore:3172452 "PubMed citation" xref: CiteXplore:10383920 "PubMed citation" xref: KEGG COMPOUND:C13103 "KEGG COMPOUND" xref: KEGG DRUG:D02269 "KEGG DRUG" xref: CiteXplore:3613074 "PubMed citation" xref: CiteXplore:3221431 "PubMed citation" is_a: CHEBI:25022 is_a: CHEBI:25105 [Term] id: CHEBI:3732 name: clarithromycin alt_id: CHEBI:670147 alt_id: CHEBI:442148 alt_id: CHEBI:41676 def: "The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis." [] synonym: "clarithromycine" RELATED INN [ChemIDplus:] synonym: "clarithromycina" RELATED INN [ChemIDplus:] synonym: "6-O-methylerythromycin A" RELATED [ChemIDplus:] synonym: "Clarithromycin" EXACT [KEGG COMPOUND:] synonym: "clarithromycin" RELATED INN [ChemIDplus:] synonym: "6-O-methylerythromycin" RELATED [ChemIDplus:] synonym: "O(6)-methylerythromycin" EXACT IUPAC_NAME [IUPAC:] synonym: "clarithromycinum" RELATED INN [ChemIDplus:] synonym: "CLA" RELATED [DrugBank:] synonym: "CLARITHROMYCIN" EXACT [PDBeChem:] synonym: "C38H69NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGOYDEPGAOXOCK-KCBOHYOISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3581974 "Beilstein Registry Number" xref: Patent:EP41355 "Patent" xref: ChemIDplus:81103-11-9 "CAS Registry Number" xref: KEGG COMPOUND:C06912 "KEGG COMPOUND" xref: DrugBank:DB01211 "DrugBank" xref: KEGG COMPOUND:81103-11-9 "CAS Registry Number" xref: KEGG DRUG:D00276 "KEGG DRUG" xref: Patent:US4331803 "Patent" xref: ChEMBL:16387493 "PubMed citation" xref: LIPID MAPS:LMPK04000014 "LIPID MAPS instance" xref: PDBeChem:CTY "PDBeChem" is_a: CHEBI:25105 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:48001 [Term] id: CHEBI:556075 name: radicicol alt_id: CHEBI:47650 alt_id: CHEBI:47652 def: "An antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia, that inhibits protein tyrosine kinase." [] synonym: "Monorden" RELATED [ChemIDplus:] synonym: "(1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17ClO6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@H]2O[C@@H]2\\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYZWZEOGROVVHK-GTMNPGAYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12772-57-5 "CAS Registry Number" xref: PDBeChem:RDC "PDBeChem" relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35718 is_a: CHEBI:25105 [Term] id: CHEBI:59676 name: nystatins def: "A polyene antifungal antibiotic complex containing three biologically active components, A1, A2 and A3. Produced by Streptococcus noursei, S. aureus and other Streptococcus species." [] xref: Patent:US2832719 "Patent" xref: Patent:US3517100 "Patent" is_a: CHEBI:25105 relationship: has_role CHEBI:35718 [Term] id: CHEBI:473992 name: nystatin A1 alt_id: CHEBI:31926 def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species." [] synonym: "(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-alpha-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQOXZBDYSJBXMA-RKEBNKJGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK06000004 "LIPID MAPS instance" xref: Beilstein:12153125 "Beilstein Registry Number" is_a: CHEBI:59676 [Term] id: CHEBI:7660 name: nystatin def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1." [] synonym: "nystatin" RELATED INN [KEGG DRUG:] synonym: "(21E,23E,25E,27E,31E,33E)-20-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxooxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\C(C)C(O)C1C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00202 "KEGG DRUG" xref: DrugBank:DB00646 "DrugBank" xref: LIPID MAPS:LMPK06000001 "LIPID MAPS instance" is_a: CHEBI:59676 [Term] id: CHEBI:474014 name: dirithromycin def: "The hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms." [] synonym: "diritromicina" RELATED INN [ChemIDplus:] synonym: "dirithromycinum" RELATED INN [ChemIDplus:] synonym: "(9S)-9-deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin" RELATED [ChemIDplus:] synonym: "dirithromycin" EXACT [ChEMBL:] synonym: "dirithromycine" RELATED INN [ChemIDplus:] synonym: "dirithromycin" RELATED INN [ChemIDplus:] synonym: "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H78N2O14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOHNSSYAXHWNR-DWIOZXRMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:62013-04-1 "CAS Registry Number" xref: ChemIDplus:62013-04-1 "CAS Registry Number" xref: Patent:BE840431 "Patent" xref: DrugBank:DB00954 "DrugBank" xref: KEGG DRUG:D03865 "KEGG DRUG" xref: Beilstein:4225019 "Beilstein Registry Number" xref: Patent:US4048306 "Patent" is_a: CHEBI:25105 relationship: has_role CHEBI:50266 [Term] id: CHEBI:63276 name: mycinamicin def: "Name for a family of macrolide antibiotics with more than twenty members produced by the rare actinomycete Micromonospora griseorubida." [] synonym: "mycinamicins" RELATED [ChEBI:] is_a: CHEBI:25105 [Term] id: CHEBI:63207 name: mycinamicin III def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose." [] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H59NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIDCOOKEJFXFI-WKUFBULYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12583909 "PubMed citation" xref: CiteXplore:20158522 "PubMed citation" xref: CiteXplore:19415708 "PubMed citation" xref: CiteXplore:7275809 "PubMed citation" xref: CiteXplore:7410205 "PubMed citation" is_a: CHEBI:63276 [Term] id: CHEBI:63284 name: mycinamicin IV def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose." [] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H61NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTIHDIIXPQOFR-JMHKOBKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12583909 "PubMed citation" xref: CiteXplore:19415708 "PubMed citation" xref: CiteXplore:18804032 "PubMed citation" xref: CiteXplore:2737943 "PubMed citation" is_a: CHEBI:63276 [Term] id: CHEBI:63285 name: mycinamicin VI def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 6-deoxysugar 6-deoxyallose." [] synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H57NO11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORPUAOXOPLNKNG-GEUQSOIWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6833134 "PubMed citation" xref: CiteXplore:12583909 "PubMed citation" xref: CiteXplore:20158522 "PubMed citation" xref: CiteXplore:19415708 "PubMed citation" xref: CiteXplore:21884704 "PubMed citation" is_a: CHEBI:63276 [Term] id: CHEBI:29706 name: 10-deoxymethymycin def: "A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide." [] synonym: "YC-17" RELATED [KEGG COMPOUND:] synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic YC 17" RELATED [ChemIDplus:] synonym: "C25H43NO6" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZGHWPQKGWXOHD-NHLONWFASA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK04000035 "LIPID MAPS instance" xref: Reaxys:8085280 "Reaxys Registry Number" xref: CiteXplore:20695498 "PubMed citation" xref: ChEMBL:274191 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11994 "KEGG COMPOUND" xref: KEGG COMPOUND:11091-33-1 "CAS Registry Number" xref: CiteXplore:18548476 "PubMed citation" xref: ChemIDplus:11091-33-1 "CAS Registry Number" xref: CiteXplore:17049185 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:25105 relationship: has_functional_parent CHEBI:29461 relationship: is_conjugate_base_of CHEBI:63307 [Term] id: CHEBI:25022 name: leucomycin is_a: CHEBI:25106 [Term] id: CHEBI:15906 name: demethylmacrocin alt_id: CHEBI:23609 alt_id: CHEBI:4398 alt_id: CHEBI:14109 def: "A leucomycin that has formula C44H73NO17." [] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" RELATED [ChEBI:] synonym: "Demethylmacrocin" EXACT [KEGG COMPOUND:] synonym: "2'''-O-Demethyllactenocin" RELATED [KEGG COMPOUND:] synonym: "C44H73NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALZAOGATQMXJKX-UQRCBBHQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02400 "KEGG COMPOUND" is_a: CHEBI:25022 [Term] id: CHEBI:17371 name: macrocin alt_id: CHEBI:14551 alt_id: CHEBI:6626 alt_id: CHEBI:25104 def: "A leucomycin that has formula C45H75NO17." [] synonym: "3(sup C)-O-Demethyltylosin" RELATED [ChemIDplus:] synonym: "Tylosin C" RELATED [ChemIDplus:] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Macrocin" EXACT [KEGG COMPOUND:] synonym: "C45H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFUYRGNJTFAODM-HQCAVAADSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6468979 "Beilstein Registry Number" xref: ChEMBL:164242 "ChEMBL COMPOUND" xref: ChemIDplus:11049-15-3 "CAS Registry Number" xref: KEGG COMPOUND:C00744 "KEGG COMPOUND" xref: KEGG COMPOUND:11049-15-3 "CAS Registry Number" is_a: CHEBI:25022 [Term] id: CHEBI:25675 name: oligomycin relationship: has_role CHEBI:20854 is_a: CHEBI:25106 [Term] id: CHEBI:28285 name: Oligomycin A alt_id: CHEBI:25674 alt_id: CHEBI:7750 is_a: CHEBI:25675 [Term] id: CHEBI:25661 name: oleandomycins is_a: CHEBI:25106 [Term] id: CHEBI:16869 name: oleandomycin alt_id: CHEBI:7737 alt_id: CHEBI:25659 alt_id: CHEBI:14682 def: "A member of the oleandomycins that has formula C35H61NO12." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Amimycin" RELATED [KEGG COMPOUND:] synonym: "Landomycin" RELATED [KEGG COMPOUND:] synonym: "Oleandomycin" EXACT [KEGG COMPOUND:] synonym: "Matromycin" RELATED [KEGG COMPOUND:] synonym: "Romicil" RELATED [KEGG COMPOUND:] synonym: "C35H61NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK04000007 "LIPID MAPS instance" xref: ChemIDplus:3922-90-5 "CAS Registry Number" xref: Beilstein:74476 "Beilstein Registry Number" xref: ChEMBL:704641 "ChEMBL COMPOUND" xref: MetaCyc:OLEANDOMYCIN "MetaCyc" xref: KEGG COMPOUND:C01946 "KEGG COMPOUND" xref: KEGG COMPOUND:3922-90-5 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:57933 relationship: has_functional_parent CHEBI:29658 is_a: CHEBI:25661 [Term] id: CHEBI:39207 name: spinosyn is_a: CHEBI:25106 [Term] id: CHEBI:9231 name: spinosyn B def: "A spinosyn that has formula C40H63NO10." [] synonym: "Spinosyn B" EXACT [KEGG COMPOUND:] synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H63NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@H](NC)[C@@H](C)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VESRDXZDAAOUHS-KXRJSVEISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:131929-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C11055 "KEGG COMPOUND" xref: Beilstein:4899260 "Beilstein Registry Number" is_a: CHEBI:39207 [Term] id: CHEBI:23955 name: erythronolide is_a: CHEBI:25106 [Term] id: CHEBI:28343 name: 3-O-alpha-mycarosylerythronolide B alt_id: CHEBI:1616 alt_id: CHEBI:19951 def: "An erythronolide that has formula C28H50O10." [] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic A-31438" RELATED [ChemIDplus:] synonym: "4-(4,5-dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" RELATED [ChemIDplus:] synonym: "3-O-Mycarosylerythronolide B" RELATED [KEGG COMPOUND:] synonym: "C28H50O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWWXDCNRNMZGEN-UPOWUTDQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06630 "KEGG COMPOUND" xref: ChemIDplus:34698-88-9 "CAS Registry Number" is_a: CHEBI:23955 [Term] id: CHEBI:16089 name: 6-deoxyerythronolide B alt_id: CHEBI:2182 alt_id: CHEBI:41952 alt_id: CHEBI:12213 alt_id: CHEBI:20715 def: "An erythronolide that has formula C21H38O6." [] synonym: "3,5,11-Trihydroxyerythranolid-9-one" RELATED [ChemIDplus:] synonym: "(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6,12-Dideoxy-erythronolide A" RELATED [ChemIDplus:] synonym: "6-Deoxyerythronolide B" EXACT [KEGG COMPOUND:] synonym: "6-DEOXYERYTHRONOLIDE B" EXACT [PDBeChem:] synonym: "C21H38O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQZOLNNEQAKEHT-IBBGRPSASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15797-36-1 "CAS Registry Number" xref: LIPID MAPS:LMPK04000002 "LIPID MAPS instance" xref: KEGG COMPOUND:C03240 "KEGG COMPOUND" xref: PDBeChem:DEB "PDBeChem" is_a: CHEBI:23955 [Term] id: CHEBI:27977 name: erythronolide B alt_id: CHEBI:23954 alt_id: CHEBI:4847 def: "An erythronolide that has formula C21H38O7." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythronolide A" RELATED [ChemIDplus:] synonym: "Erythronolid B" RELATED [ChEBI:] synonym: "Erythronolide B" EXACT [KEGG COMPOUND:] synonym: "C21H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFBRGCCVTUPRFQ-HWRKYNCUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1354077 "Beilstein Registry Number" xref: ChemIDplus:3225-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C06635 "KEGG COMPOUND" is_a: CHEBI:23955 [Term] id: CHEBI:63288 name: 3-O-(alpha-L-olivosyl)erythronolide B def: "A macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3." [] synonym: "3-L-olivosyl-erythronolide B" RELATED [ChEBI:] synonym: "3-O-(alpha-L-olivosyl)erythronolide B" EXACT [UniProt:] synonym: "L-olivosyl-erythronolide B" RELATED [ChEBI:] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl 2,6-dideoxy-alpha-Larabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O10" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O10/c1-9-19-13(3)22(30)14(4)21(29)12(2)11-27(8,34)25(32)15(5)24(16(6)26(33)36-19)37-20-10-18(28)23(31)17(7)35-20/h12-20,22-25,28,30-32,34H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,22+,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZYMLHVRCKEDAU-CELNTJITSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10770761 "PubMed citation" xref: CiteXplore:11514520 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:25106 relationship: has_functional_parent CHEBI:27977 [Term] id: CHEBI:63289 name: 3-O-(alpha-L-oleandrosyl)erythronolide B def: "A macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3." [] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:] synonym: "3-O-(alpha-L-oleandrosyl)erythronolide B" EXACT [UniProt:] synonym: "3-L-oleandrosyl-erythronolide B" RELATED [ChEBI:] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "L-oleandrosyl-erythronolide B" RELATED [ChEBI:] synonym: "C28H50O10" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50O10/c1-10-19-14(3)23(30)15(4)22(29)13(2)12-28(8,34)26(32)16(5)25(17(6)27(33)37-19)38-21-11-20(35-9)24(31)18(7)36-21/h13-21,23-26,30-32,34H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,23+,24+,25+,26-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQMVBAAUKSWIW-DDRSCQIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10770761 "PubMed citation" xref: CiteXplore:11514520 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:25106 relationship: has_functional_parent CHEBI:27977 [Term] id: CHEBI:48848 name: erythronolide A def: "An erythronolide that has formula C21H38O8." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythronolid A" RELATED [ChEBI:] synonym: "C21H38O8" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVTFLQUPRIIRFE-QUMKBVJLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4570921 "Beilstein Registry Number" xref: ChemIDplus:26754-37-0 "CAS Registry Number" is_a: CHEBI:23955 [Term] id: CHEBI:50344 name: avermectin synonym: "avermectin" EXACT [ChEBI:] synonym: "avermectins" RELATED [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:29534 name: avermectin B1a def: "An avermectin that has formula C48H72O14." [] synonym: "abamectin component B1a" RELATED [ChemIDplus:] synonym: "Avermectin B1a" EXACT [KEGG COMPOUND:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H72O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRZXIRBKKLTSOM-XPNPUAGNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:65195-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C11983 "KEGG COMPOUND" xref: ChemIDplus:65195-55-3 "CAS Registry Number" xref: LIPID MAPS:LMPK04000024 "LIPID MAPS instance" xref: Beilstein:3645625 "Beilstein Registry Number" xref: ChEMBL:1152727 "ChEMBL COMPOUND" is_a: CHEBI:50344 [Term] id: CHEBI:63941 name: 22,23-dihydroavermectin B1a def: "A macrocyclic lactone that is avermectin B1a in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the major component of ivermectin." [] synonym: "avermectin H2B1a" RELATED [ChemIDplus:] synonym: "5-O-demethyl-22,23-dihydroavermectin A1a" RELATED [ChEBI:] synonym: "dihydroavermectin B1a" RELATED [ChemIDplus:] synonym: "ivermectin B1a" RELATED [ChemIDplus:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H74O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZSNMRSAGSSBNP-XPNPUAGNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2411323 "PubMed citation" xref: Reaxys:4643153 "Reaxys Registry Number" xref: ChemIDplus:71827-03-7 "CAS Registry Number" xref: CiteXplore:6547280 "PubMed citation" relationship: has_functional_parent CHEBI:29534 is_a: CHEBI:63944 [Term] id: CHEBI:6078 name: ivermectin def: "A mixture consisting of >= 80% 22,23-dihydroavermectin B1a and <= 20% 22,23-dihydroavermectin B1b. It is a semi-synthetic derivative of abamectin. A broad-spectrum antiparasite medication, particularly against worms (except tapeworms) but also effective againstmost mites and some lice" [] synonym: "ivermectinum" RELATED INN [ChemIDplus:] synonym: "Ivomec" RELATED BRAND_NAME [ChemIDplus:] synonym: "ivermectino" RELATED INN [ChemIDplus:] synonym: "ivermectine" RELATED INN [ChemIDplus:] synonym: "Stromectol" RELATED BRAND_NAME [DrugBank:] synonym: "ivermectin" RELATED INN [ChemIDplus:] synonym: "Mectizan" RELATED BRAND_NAME [DrugBank:] xref: CiteXplore:21824728 "PubMed citation" xref: CiteXplore:22039801 "PubMed citation" xref: KEGG COMPOUND:C07970 "KEGG COMPOUND" xref: CiteXplore:15078277 "PubMed citation" xref: ChemIDplus:70288-86-7 "CAS Registry Number" xref: CiteXplore:22047763 "PubMed citation" xref: Patent:US4199569 "Patent" xref: CiteXplore:21831526 "PubMed citation" xref: CiteXplore:18718154 "PubMed citation" xref: Wikipedia:Ivermectin "Wikipedia" xref: DrugBank:DB00602 "DrugBank" xref: KEGG COMPOUND:70288-86-7 "CAS Registry Number" xref: KEGG DRUG:D00804 "KEGG DRUG" is_a: CHEBI:60004 relationship: has_part CHEBI:63941 relationship: has_part CHEBI:63943 relationship: has_role CHEBI:35443 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:35444 relationship: has_role CHEBI:24852 [Term] id: CHEBI:29537 name: avermectin B1b def: "An avermectin that has formula C47H70O14." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "Avermectin B1b" EXACT [KEGG COMPOUND:] synonym: "abamectin component B1b" RELATED [ChemIDplus:] synonym: "C47H70O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFUKERYTFURFGA-PVVXTEPVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65195-56-4 "CAS Registry Number" xref: KEGG COMPOUND:65195-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C11967 "KEGG COMPOUND" xref: Beilstein:8399072 "Beilstein Registry Number" xref: LIPID MAPS:LMPK04000020 "LIPID MAPS instance" is_a: CHEBI:50344 [Term] id: CHEBI:63943 name: 22,23-dihydroavermectin B1b def: "A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin." [] synonym: "dihydroavermectin B1b" RELATED [ChEBI:] synonym: "ivermectin component b1b" RELATED [ChEBI:] synonym: "avermectin H2B1b" RELATED [ChEBI:] synonym: "ivermectin B1b" RELATED [ChEBI:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H72O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VARHUCVRRNANBD-PVVXTEPVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70209-81-3 "CAS Registry Number" xref: ChEMBL:114641 "ChEMBL COMPOUND" xref: Reaxys:8183665 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:29537 is_a: CHEBI:63944 [Term] id: CHEBI:50345 name: milbemycin synonym: "milbemycins" RELATED [ChEBI:] synonym: "milbemycin" EXACT [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:39228 name: milbemycin A3 def: "A milbemycin that has formula C31H44O7." [] synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "milbemycin A3" EXACT [ChemIDplus:] synonym: "C31H44O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](C)O1)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLBGSRMUSVULIE-GSMJGMFJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51596-10-2 "CAS Registry Number" xref: Beilstein:4282089 "Beilstein Registry Number" is_a: CHEBI:50345 [Term] id: CHEBI:39229 name: milbemycin A4 def: "A milbemycin that has formula C32H46O7." [] synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](CC)O1)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOZIAWLUULBIPN-LRBNAKOISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4282366 "Beilstein Registry Number" xref: ChemIDplus:51596-11-3 "CAS Registry Number" is_a: CHEBI:50345 [Term] id: CHEBI:50346 name: emamectins synonym: "emamectin" RELATED [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:39231 name: emamectin B1a def: "An emamectin that has formula C49H75NO13." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H75NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXEGAUYXQAKHKJ-NSBHKLITSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1347684 "ChEMBL COMPOUND" xref: Beilstein:8671728 "Beilstein Registry Number" is_a: CHEBI:50346 [Term] id: CHEBI:39232 name: emamectin B1b def: "An emamectin that has formula C48H73NO13." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H73NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXIOOXFZLKCVHK-UTAOKEBVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50346 [Term] id: CHEBI:9168 name: rapamycin def: "A macrolide that has formula C51H79NO13." [] synonym: "Rapamune" RELATED BRAND_NAME [DrugBank:] synonym: "(-)-Rapamycin" RELATED [ChemIDplus:] synonym: "Antibiotic AY 22989" RELATED [DrugBank:] synonym: "Sirolimus" RELATED INN [ChEBI:] synonym: "Sirolimus" RELATED [KEGG COMPOUND:] synonym: "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H79NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFJCIRLUMZQUOT-KLHQEZAJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07909 "KEGG COMPOUND" xref: KEGG COMPOUND:53123-88-9 "CAS Registry Number" xref: ChemIDplus:53123-88-9 "CAS Registry Number" xref: LIPID MAPS:LMPK06000003 "LIPID MAPS instance" xref: KEGG DRUG:D00753 "KEGG DRUG" xref: DrugBank:DB00877 "DrugBank" is_a: CHEBI:25106 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35610 [Term] id: CHEBI:61049 name: tacrolimus (anhydrous) alt_id: CHEBI:42555 alt_id: CHEBI:4958 def: "Tacrolimus is a macrolide containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis." [] synonym: "Prograf" RELATED BRAND_NAME [ChEBI:] synonym: "(-)-FK 506" RELATED [ChemIDplus:] synonym: "tacrolimus" RELATED INN [KEGG DRUG:] synonym: "tacrolimus anhydrous" RELATED [ChemIDplus:] synonym: "tacrolimus" RELATED [ChemIDplus:] synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN" RELATED [PDBeChem:] synonym: "Tacrolimus" RELATED [KEGG COMPOUND:] synonym: "FK506" RELATED [KEGG COMPOUND:] synonym: "FK 506" RELATED [KEGG COMPOUND:] synonym: "C44H69NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5665727 "Patent" xref: Reaxys:3647477 "Reaxys Registry Number" xref: KEGG DRUG:D08556 "KEGG DRUG" xref: KEGG COMPOUND:C01375 "KEGG COMPOUND" xref: DrugBank:DB00864 "DrugBank" xref: ChemIDplus:104987-11-3 "CAS Registry Number" xref: Patent:EP184162 "Patent" xref: Reaxys:8821611 "Reaxys Registry Number" xref: ChEMBL:100924 "ChEMBL COMPOUND" xref: KEGG DRUG:104987-11-3 "CAS Registry Number" xref: PDBeChem:FK5 "PDBeChem" xref: LIPID MAPS:LMPK04000003 "LIPID MAPS instance" xref: KEGG COMPOUND:104987-11-3 "CAS Registry Number" is_a: CHEBI:25106 relationship: has_role CHEBI:35705 [Term] id: CHEBI:29461 name: 10-deoxymethynolide def: "A macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin." [] synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "10-deoxymethynolide" EXACT [UniProt:] synonym: "C17H28O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11993 "KEGG COMPOUND" xref: CiteXplore:20695498 "PubMed citation" xref: Reaxys:4484068 "Reaxys Registry Number" xref: CiteXplore:18548476 "PubMed citation" xref: ChemIDplus:81644-19-1 "CAS Registry Number" xref: CiteXplore:17049185 "PubMed citation" xref: KEGG COMPOUND:81644-19-1 "CAS Registry Number" xref: LIPID MAPS:LMPK04000034 "LIPID MAPS instance" is_a: CHEBI:25106 [Term] id: CHEBI:29614 name: 3-O-(alpha-L-olivosyl)oleandolide def: "A macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,14-dihydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "L-olivosyl-oleandolide" RELATED [UniProt:] synonym: "L-Olivosyl-oleandolide" RELATED [KEGG COMPOUND:] synonym: "C26H44O10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBBLTTCUMKGRJI-GYHYDPCPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11991 "KEGG COMPOUND" xref: CiteXplore:11514520 "PubMed citation" xref: LIPID MAPS:LMPK04000032 "LIPID MAPS instance" is_a: CHEBI:25106 relationship: has_functional_parent CHEBI:29658 is_a: CHEBI:24400 [Term] id: CHEBI:29613 name: 3-O-(alpha-L-oleandrosyl)oleandolide def: "A macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,14-dihydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "L-oleandrosyl-oleandolide" RELATED [UniProt:] synonym: "L-Oleandrosyl-oleandolide" RELATED [KEGG COMPOUND:] synonym: "C27H46O10" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBLQSDZLJBWRPL-WQMXQYMNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11992 "KEGG COMPOUND" xref: CiteXplore:11514520 "PubMed citation" xref: LIPID MAPS:LMPK04000033 "LIPID MAPS instance" is_a: CHEBI:25106 relationship: has_functional_parent CHEBI:29658 is_a: CHEBI:24400 [Term] id: CHEBI:29658 name: oleandolide def: "A 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin." [] synonym: "(-)-oleandolide" RELATED [ChemIDplus:] synonym: "Oleandolide" EXACT [KEGG COMPOUND:] synonym: "Oleandonolide" RELATED [ChemIDplus:] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,12,14-trihydroxy-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleandomycin aglycone" RELATED [ChemIDplus:] synonym: "C20H34O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFDLUBNRHMFBGI-HRVFELILSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:68540-16-9 "CAS Registry Number" xref: ChemIDplus:68540-16-9 "CAS Registry Number" xref: LIPID MAPS:LMPK04000031 "LIPID MAPS instance" xref: Reaxys:3566509 "Reaxys Registry Number" is_a: CHEBI:25106 [Term] id: CHEBI:48126 name: octaketide def: "Octaketides are polyketide compounds that are synthesized from eight ketide units. They are derivatives of a 16-carbon skeleton." [] synonym: "octaketides" RELATED [ChEBI:] synonym: "octaketide" EXACT [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:48127 name: nonaketide def: "Nonaketides are polyketide compounds that are synthesized from nine ketide units. They are derivatives of a 18-carbon skeleton." [] synonym: "nonaketide" EXACT [ChEBI:] synonym: "nonaketides" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:48128 name: decaketide def: "Decaketides are polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton." [] synonym: "decaketide" EXACT [ChEBI:] synonym: "decaketides" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:52512 name: olivin def: "A decaketide that has formula C20H22O9." [] synonym: "(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIHTXGRVQBTVRE-KFYAXVMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2067481 "Beilstein Registry Number" xref: ChemIDplus:6680-06-4 "CAS Registry Number" is_a: CHEBI:48128 [Term] id: CHEBI:52513 name: aureolic acid def: "Glycoside compounds that have a 1-keto-8,9-dihydroxyanthracene skeleton, a functionalized alkyl chain at the 3- position, a disaccharide and a trisaccharide unit." [] synonym: "aureolic acids" RELATED [ChEBI:] is_a: CHEBI:24400 is_a: CHEBI:48128 [Term] id: CHEBI:51233 name: chromomycin def: "A family of antibiotics isolated from Streptomyces griseus." [] synonym: "chromomycin" EXACT [ChEBI:] synonym: "chromomycins" RELATED [ChEBI:] xref: Patent:DE1072775 "Patent" is_a: CHEBI:23007 is_a: CHEBI:52513 [Term] id: CHEBI:34638 name: chromomycin A3 def: "A chromomycin that has formula C57H82O26." [] synonym: "3(B)-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-7-methylolivomycin D" RELATED [ChemIDplus:] synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Aburamycin B" RELATED [KEGG COMPOUND:] synonym: "Toyomycin" RELATED [KEGG COMPOUND:] synonym: "Chromomycin A3" EXACT [KEGG COMPOUND:] synonym: "C57H82O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYVSOIYQKUDENJ-WKSBCEQHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13569 "KEGG COMPOUND" xref: ChemIDplus:7059-24-7 "CAS Registry Number" xref: Beilstein:6630334 "Beilstein Registry Number" xref: KEGG COMPOUND:7059-24-7 "CAS Registry Number" xref: KEGG DRUG:D02062 "KEGG DRUG" is_a: CHEBI:51233 [Term] id: CHEBI:52515 name: olivomycin def: "A class of several closely related glycosidic antibiotics obtained from Actinomyces (or Streptomyces) olivoreticuli." [] synonym: "olivomycins" RELATED [ChEBI:] is_a: CHEBI:52513 [Term] id: CHEBI:52511 name: olivomycin A def: "An olivomycin that has formula C58H84O26." [] synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-4-O-2-(methylpropanoyl)-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Olivomycin I" RELATED [ChemIDplus:] synonym: "C58H84O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLTXUAPMAMPP-AJVJTBPOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6988-58-5 "CAS Registry Number" xref: Beilstein:6266057 "Beilstein Registry Number" xref: ChEMBL:668722 "ChEMBL COMPOUND" is_a: CHEBI:52515 relationship: has_role CHEBI:22582 [Term] id: CHEBI:48129 name: benzoisochromanequinone def: "A class of Streptomyces aromatic polyketide antibiotics." [] synonym: "benzoisochromanequinone" EXACT [ChEBI:] synonym: "benzoisochromanequinones" RELATED [ChEBI:] is_a: CHEBI:36141 is_a: CHEBI:25807 is_a: CHEBI:26188 [Term] id: CHEBI:2448 name: actinorhodin def: "A benzoisochromanequinone that has formula C32H26O14." [] synonym: "[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinorhodin" EXACT [ChemIDplus:] synonym: "Actinorhodine" RELATED [KEGG COMPOUND:] synonym: "Actinorhodin" EXACT [KEGG COMPOUND:] synonym: "C32H26O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C1=CC(=O)c2c(O)c3C[C@@H](CC(O)=O)O[C@H](C)c3c(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXTIILIJTTYSLT-WYUUTHIRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1397-77-9 "CAS Registry Number" xref: Beilstein:76401 "Beilstein Registry Number" xref: KEGG COMPOUND:C06691 "KEGG COMPOUND" xref: ChemIDplus:1397-77-9 "CAS Registry Number" is_a: CHEBI:48129 [Term] id: CHEBI:5533 name: granaticin def: "A benzoisochromanequinone that has formula C22H20O10." [] synonym: "Litomycin" RELATED [ChemIDplus:] synonym: "Litmomycin" RELATED [ChemIDplus:] synonym: "(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0(2,18).0(4,16).0(6,14).0(7,11)]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione" RELATED [IUPAC:] synonym: "Granaticin" EXACT [KEGG COMPOUND:] synonym: "(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Granaticin A" RELATED [ChemIDplus:] synonym: "Granatomycin C" RELATED [ChEBI:] synonym: "C22H20O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQXQYSJPWXZJL-NWVAQQJZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06799 "KEGG COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:48129 [Term] id: CHEBI:48200 name: griseusin B def: "A benzoisochromanequinone that has formula C22H22O10." [] synonym: "[(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZALAFWZWSLVCID-VXUQJGMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5184599 "Beilstein Registry Number" is_a: CHEBI:48129 [Term] id: CHEBI:48201 name: frenolicin B def: "A benzoisochromanequinone that has formula C18H16O6." [] synonym: "(3aR,5R,11bR)-7-hydroxy-5-propyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVCPRTNVVRPELB-YRUZYCQGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6436493 "Beilstein Registry Number" xref: ChemIDplus:68930-68-7 "CAS Registry Number" xref: ChEMBL:576722 "ChEMBL COMPOUND" is_a: CHEBI:48129 [Term] id: CHEBI:48202 name: nanaomycin A alt_id: CHEBI:163 def: "A pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis." [] synonym: "Rosanomycin A" RELATED [ChemIDplus:] synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-3-yl]acetic acid" RELATED [IUPAC:] synonym: "Nanafrocine" RELATED INN [ChemIDplus:] synonym: "Nanomycin A" RELATED [ChemIDplus:] synonym: "Nanafrocin" RELATED INN [ChemIDplus:] synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nanafrocinum" RELATED INN [ChemIDplus:] synonym: "(1S,3R)-Nanaomycin A" RELATED [KEGG COMPOUND:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCJHPTKRISJQTN-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52934-83-5 "CAS Registry Number" xref: Beilstein:7182745 "Beilstein Registry Number" xref: KEGG COMPOUND:C10377 "KEGG COMPOUND" xref: KEGG COMPOUND:52934-83-5 "CAS Registry Number" is_a: CHEBI:48129 is_a: CHEBI:25807 [Term] id: CHEBI:48130 name: angucycline def: "Polyketides produced by Actinomycetes which have structures based on the benz[a]anthracene ring system and which bear hydrolysable sugars." [] synonym: "angucyclines" RELATED [ChEBI:] synonym: "angucycline" EXACT [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:32279 name: urdamycin A def: "An angucycline that has formula C43H56O17." [] synonym: "Urdamycin A" EXACT [KEGG COMPOUND:] synonym: "Kerriamycin B" RELATED [ChemIDplus:] synonym: "(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H56O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJSYXNOFZQFOAN-FXPMUEKOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12413 "KEGG COMPOUND" xref: Beilstein:3584862 "Beilstein Registry Number" xref: ChemIDplus:98474-21-6 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:48130 [Term] id: CHEBI:31461 name: dehydrorabelomycin def: "An angucycline that has formula C19H12O5." [] synonym: "Dehydrorabelomycin" EXACT [KEGG COMPOUND:] synonym: "1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PQVIKROZFPIERS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12390 "KEGG COMPOUND" is_a: CHEBI:48130 [Term] id: CHEBI:48207 name: kinamycin synonym: "kinamycins" RELATED [ChEBI:] is_a: CHEBI:48130 [Term] id: CHEBI:31751 name: kinamycin D def: "A kinamycin that has formula C22H18N2O9." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Kinamycin D" EXACT [KEGG COMPOUND:] synonym: "C22H18N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H18N2O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPVVXTRWIKTJBS-DXBBTUNJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:505073 "Beilstein Registry Number" xref: ChemIDplus:35303-14-1 "CAS Registry Number" xref: ChEMBL:460072 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12394 "KEGG COMPOUND" is_a: CHEBI:48207 [Term] id: CHEBI:48211 name: kinamycin C def: "A kinamycin that has formula C24H20N2O10." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3,4-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXDLFLPONIABIS-OLKYXYMISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:505519 "Beilstein Registry Number" xref: ChemIDplus:35303-08-3 "CAS Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48214 name: kinamycin B def: "A kinamycin that has formula C20H16N2O8." [] synonym: "(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChemIDplus:] synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZCOWBDCSCNWHJ-MTQWCTHYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:503790 "Beilstein Registry Number" xref: ChemIDplus:35303-13-0 "CAS Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48212 name: kinamycin A def: "A kinamycin that has formula C24H20N2O10." [] synonym: "(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYPIUWXCOFASH-OLKYXYMISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35303-12-9 "CAS Registry Number" xref: Beilstein:505520 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48215 name: kinamycin F def: "A kinamycin that has formula C18H14N2O7." [] synonym: "(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14N2O7" RELATED FORMULA [ChemIDplus:] synonym: "C18H14N2O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JICRGPYPFORQJA-MLHJIOFPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50556-18-8 "CAS Registry Number" xref: Beilstein:5420991 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48216 name: kinamycin E def: "A kinamycin that has formula C20H16N2O8." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1c2c([C@H](O)[C@@H](O)[C@@]1(C)O)c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRKARNRSYLXVBE-MTQWCTHYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120796-26-1 "CAS Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48217 name: jadomycin synonym: "jadomycins" RELATED [ChEBI:] synonym: "jadomycin" EXACT [ChEBI:] is_a: CHEBI:48130 [Term] id: CHEBI:31738 name: jadomycin B def: "A jadomycin that has formula C32H35NO9." [] synonym: "(1S,3aS)-1-[(2S)-butan-2-yl]-7-hydroxy-1,3a,5-trimethyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c3c(O)cc(C)cc3[C@]2(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UITDBHSAZAFMFR-SPCPTRTPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C12395 "KEGG COMPOUND" is_a: CHEBI:48217 [Term] id: CHEBI:48132 name: tetracenomycin def: "A polyketide based on a tetracene ring structure." [] synonym: "tetracenomycins" RELATED [ChEBI:] is_a: CHEBI:26188 relationship: has_role CHEBI:22582 [Term] id: CHEBI:32197 name: tetracenomycin A2 def: "A tetracenequinone that has formula C23H18O8." [] synonym: "Tcm A2" RELATED [ChemIDplus:] synonym: "methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin A2" EXACT [KEGG COMPOUND:] synonym: "C23H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXLGPMDGOMEFBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82277-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12371 "KEGG COMPOUND" xref: Beilstein:5460638 "Beilstein Registry Number" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32198 name: tetracenomycin B1 def: "A tetracenequinone that has formula C20H14O6." [] synonym: "Tetracenomycin B1" EXACT [KEGG COMPOUND:] synonym: "1,8,11-trihydroxy-3-methoxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOLVKMMHKZPPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12377 "KEGG COMPOUND" xref: Beilstein:5452962 "Beilstein Registry Number" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32199 name: tetracenomycin B2 def: "A tetracenequinone that has formula C22H16O8." [] synonym: "methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin B2" EXACT [KEGG COMPOUND:] synonym: "C22H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPQJRJBZGLDTMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12378 "KEGG COMPOUND" xref: Beilstein:5459754 "Beilstein Registry Number" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32200 name: tetracenomycin B3 def: "A tetracenequinone that has formula C21H14O8." [] synonym: "Tetracenomycin B(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin B3" EXACT [KEGG COMPOUND:] synonym: "3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKLWYCTXNPUBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12369 "KEGG COMPOUND" xref: ChemIDplus:117241-62-0 "CAS Registry Number" xref: Beilstein:6827928 "Beilstein Registry Number" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32201 name: tetracenomycin D1 def: "A tetracenequinone that has formula C19H12O6." [] synonym: "1,3,8,11-tetrahydroxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZKZJERAFMFNMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12376 "KEGG COMPOUND" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32202 name: tetracenomycin D3 def: "A tetracenequinone that has formula C20H12O8." [] synonym: "Tetracenomycin D(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin D3" EXACT [KEGG COMPOUND:] synonym: "3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCNORDLEQIUCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12368 "KEGG COMPOUND" xref: ChemIDplus:117241-61-9 "CAS Registry Number" is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32204 name: tetracenomycin E def: "A tetracenequinone that has formula C22H16O8." [] synonym: "Tetracenomycin E" EXACT [KEGG COMPOUND:] synonym: "10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H16O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBGPMJPFKHUCCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48132 is_a: CHEBI:51286 [Term] id: CHEBI:32205 name: tetracenomycin F1 def: "A tetracenomycin that has formula C20H14O7." [] synonym: "Tcm F1" RELATED [ChemIDplus:] synonym: "Tetracenomycin F1" EXACT [KEGG COMPOUND:] synonym: "3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=BJSNGVYBQJIGRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149791-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C12367 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32207 name: tetracenomycin F2 def: "A tetracenomycin that has formula C20H16O8." [] synonym: "(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tcm F2" RELATED [ChemIDplus:] synonym: "Tetracenomycin F2" EXACT [KEGG COMPOUND:] synonym: "C20H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVIPDYYHLHEFDF-YIXHJXPBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12366 "KEGG COMPOUND" xref: ChemIDplus:150547-38-9 "CAS Registry Number" is_a: CHEBI:48132 [Term] id: CHEBI:32208 name: tetracenomycin M def: "A tetracenomycin that has formula C19H16O7." [] synonym: "1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin M" EXACT [KEGG COMPOUND:] synonym: "C19H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBICYHCOBLVBMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12372 "KEGG COMPOUND" xref: Beilstein:7778342 "Beilstein Registry Number" is_a: CHEBI:48132 [Term] id: CHEBI:32209 name: tetracenomycin X def: "A tetracenomycin that has formula C24H20O11." [] synonym: "methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin X" EXACT [KEGG COMPOUND:] synonym: "C24H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCDBRFCICQZPPE-DNQXCXABSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121245-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C12380 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:9470 name: tetracenomycin C def: "A tetracenomycin that has formula C23H20O11." [] synonym: "methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin C" EXACT [KEGG COMPOUND:] synonym: "C23H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHJWHCSSAEMLW-UEVCKROQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:71135-22-3 "CAS Registry Number" xref: Beilstein:4774234 "Beilstein Registry Number" xref: KEGG COMPOUND:C06801 "KEGG COMPOUND" xref: ChemIDplus:71135-22-3 "CAS Registry Number" is_a: CHEBI:48132 [Term] id: CHEBI:50529 name: pentaketide def: "Pentaketides are polyketide compounds that are synthesized from five ketide units. They are derivatives of a 10-carbon skeleton." [] synonym: "pentaketides" RELATED [ChEBI:] synonym: "nonaketide" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:32956 name: epoxytwinol A def: "A pentaketide that has formula C20H20O8." [] synonym: "(1S,2S,4S,5R,7R,10S,11S,14R,16R,17S,20R,21R)-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2(2,10).0(3,9).0(5,7).0(12,18).0(14,16)]docosa-3(9),12(18)-diene-8,13-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O8" RELATED FORMULA [ChEBI:] synonym: "[H]C1(C)O[C@@]2([H])C3=C(C(=O)[C@@H]4O[C@@H]4[C@H]3O)[C@]1([H])[C@@]1([H])C3=C([C@H](O)[C@H]4O[C@H]4C3=O)[C@]2([H])OC1([H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISNQEMOAOOBDGE-ZMUZJQFCSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:48422 is_a: CHEBI:50529 [Term] id: CHEBI:55385 name: diketide def: "A polyketide compound synthesized from two ketide units. Diketides are derivatives of a 4-carbon skeleton." [] synonym: "diketides" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:486417 name: S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate def: "A thioester formed by condensation of (2S,3R)-3-hydroxy-2-methylpentanoic acid with N-(2-sulfanylethyl)acetamide." [] synonym: "S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-S-2-acetamidoethyl 3-hydroxy-2-methylpentanethioate" RELATED [ChEMBL:] synonym: "C10H19NO3S" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOFOJMLEBUWJQ-IONNQARKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:55385 is_a: CHEBI:51277 [Term] id: CHEBI:59870 name: hexaketide is_a: CHEBI:26188 [Term] id: CHEBI:59873 name: pandangolide 1 def: "A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a." [] synonym: "(4R,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSLSZASQWJAEHT-LPEHRKFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16180812 "PubMed citation" xref: Beilstein:11338428 "Beilstein Registry Number" is_a: CHEBI:59870 relationship: has_role CHEBI:26619 [Term] id: CHEBI:59875 name: pandangolide 1a def: "A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1." [] synonym: "(4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSLSZASQWJAEHT-GUBZILKMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16180812 "PubMed citation" xref: Beilstein:11338427 "Beilstein Registry Number" is_a: CHEBI:59870 relationship: has_role CHEBI:26619 [Term] id: CHEBI:59872 name: heptaketide is_a: CHEBI:26188 [Term] id: CHEBI:59878 name: aloesone def: "An aromatic heptaketide produced by rhubarb (Rheum palmatum, Polygonaceae)." [] synonym: "7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-actonyl-7-hydroxy-5-methylchromone" RELATED [ChEBI:] synonym: "5-methyl-7-hydroxy-2-(2'oxopropyl)chromone" RELATED [ChEBI:] synonym: "C13H12O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JHELBXAAAYUKCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1248601 "Beilstein Registry Number" xref: CiteXplore:15044020 "PubMed citation" is_a: CHEBI:59872 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64143 name: depudecin def: "A polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres. It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity." [] synonym: "(1S,3E,6S)-1,2:5,6-dianhydro-3,4-dideoxy-1-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxyprop-2-en-1-yl]-D-threo-hex-3-enitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-depudecin" RELATED [ChEBI:] synonym: "(1R)-1-{(2S,3S)-3-[(E)-2-{(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl}ethenyl]oxiran-2-yl}prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5:8,9-dianhydro-1,2,6,7,11-pentadeoxy-D-threo-D-ido-undeca-1,6-dienitol" RELATED [ChEBI:] synonym: "C11H16O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H]1\\C=C\\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8+,9+,10+,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLVJMFOLJOOWFS-INMLLLKOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12623206 "PubMed citation" xref: CiteXplore:9520369 "PubMed citation" xref: CiteXplore:1731795 "PubMed citation" xref: CiteXplore:11562279 "PubMed citation" xref: CiteXplore:1500354 "PubMed citation" xref: ChemIDplus:139508-73-9 "CAS Registry Number" xref: CiteXplore:9383455 "PubMed citation" xref: CiteXplore:8845831 "PubMed citation" xref: CiteXplore:9520362 "PubMed citation" xref: Reaxys:6803701 "Reaxys Registry Number" xref: CiteXplore:10737176 "PubMed citation" xref: CiteXplore:19737099 "PubMed citation" is_a: CHEBI:26188 relationship: has_role CHEBI:61115 [Term] id: CHEBI:64704 name: aspyridone A def: "2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp." [] synonym: "3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIBKJCZUBOETPB-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22228366 "PubMed citation" is_a: CHEBI:38183 is_a: CHEBI:26188 [Term] id: CHEBI:64705 name: aspyridone B def: "2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp." [] synonym: "5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxypyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO5" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFWFNVOTIWZXMZ-QWRGUYRKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22228366 "PubMed citation" is_a: CHEBI:38183 is_a: CHEBI:26188 [Term] id: CHEBI:26189 name: polyketone is_a: CHEBI:17087 relationship: has_role CHEBI:26619 [Term] id: CHEBI:26872 name: terpene ketone is_a: CHEBI:17087 [Term] id: CHEBI:25408 name: monoterpene ketone is_a: CHEBI:26872 [Term] id: CHEBI:23446 name: cyclic monoterpene ketone is_a: CHEBI:25408 is_a: CHEBI:36130 [Term] id: CHEBI:22996 name: camphors is_a: CHEBI:23446 [Term] id: CHEBI:20570 name: 5-hydroxycamphor def: "A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5." [] synonym: "5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxybornan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(=O)C1(C)CC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQYBVLXBVJHMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3197243 "Reaxys Registry Number" xref: Beilstein:3197243 "Beilstein Registry Number" is_a: CHEBI:22996 [Term] id: CHEBI:15398 name: (+)-exo-5-hydroxycamphor alt_id: CHEBI:57 alt_id: CHEBI:18448 alt_id: CHEBI:41399 alt_id: CHEBI:10762 def: "A 5-hydroxycamphor that has formula C10H16O2." [] synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG COMPOUND:] synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [PDBeChem:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQYBVLXBVJHMU-PJKMHFRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2044882 "Beilstein Registry Number" xref: UM-BBD:c0408 "UM-BBD compID" xref: LIPID MAPS:LMPR0102120010 "LIPID MAPS instance" xref: KEGG COMPOUND:C03448 "KEGG COMPOUND" xref: PDBeChem:CAH "PDBeChem" is_a: CHEBI:20570 [Term] id: CHEBI:36773 name: camphor def: "A ketone that consists of bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid." [] synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gum camphor" RELATED [ChemIDplus:] synonym: "2-camphanone" RELATED [NIST Chemistry WebBook:] synonym: "Japan camphor" RELATED [NIST Chemistry WebBook:] synonym: "2-bornanone" RELATED [NIST Chemistry WebBook:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "spirit of camphor" RELATED [ChemIDplus:] synonym: "2-keto-1,7,7-trimethylnorcamphane" RELATED [ChemIDplus:] synonym: "laurel camphor" RELATED [NIST Chemistry WebBook:] synonym: "Kampfer" RELATED [NIST Chemistry WebBook:] synonym: "camphor" EXACT [ChemIDplus:] synonym: "root bark oil" RELATED [ChemIDplus:] synonym: "Formosa camphor" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76-22-2 "CAS Registry Number" xref: Beilstein:6475830 "Beilstein Registry Number" xref: CiteXplore:21562741 "PubMed citation" xref: ChemIDplus:1907611 "Beilstein Registry Number" xref: Reaxys:3196099 "Reaxys Registry Number" xref: CiteXplore:17488023 "PubMed citation" xref: LIPID MAPS:LMPR0102120001 "LIPID MAPS instance" xref: Wikipedia:Camphor "Wikipedia" xref: ChEMBL:116543 "ChEMBL COMPOUND" xref: CiteXplore:21620923 "PubMed citation" xref: Gmelin:83275 "Gmelin Registry Number" xref: CiteXplore:21906366 "PubMed citation" xref: CiteXplore:20950270 "PubMed citation" xref: CiteXplore:19384733 "PubMed citation" xref: NIST Chemistry WebBook:76-22-2 "CAS Registry Number" xref: ChemIDplus:3196099 "Beilstein Registry Number" xref: CiteXplore:21777420 "PubMed citation" is_a: CHEBI:22996 [Term] id: CHEBI:15396 name: (R)-camphor alt_id: CHEBI:41334 alt_id: CHEBI:18442 alt_id: CHEBI:10758 alt_id: CHEBI:16 def: "The R enantiomer of camphor." [] synonym: "(1R,4R)-camphor" RELATED [UniProt:] synonym: "(1R)-(+)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-camphor" RELATED [ChemIDplus:] synonym: "(+)-bornan-2-one" RELATED [ChemIDplus:] synonym: "Camphor(D)" RELATED [NIST Chemistry WebBook:] synonym: "(R)-camphor" EXACT [ChemIDplus:] synonym: "CAMPHOR" RELATED [PDBeChem:] synonym: "(+)-Camphor" RELATED [KEGG COMPOUND:] synonym: "D-Camphor" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-XCBNKYQSSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:83276 "Gmelin Registry Number" xref: ChEMBL:545067 "ChEMBL COMPOUND" xref: ChemIDplus:464-49-3 "CAS Registry Number" xref: Beilstein:2042745 "Beilstein Registry Number" xref: NIST Chemistry WebBook:464-49-3 "CAS Registry Number" xref: PDBeChem:CAM "PDBeChem" xref: ChEBI:c0407 "UM-BBD compID" xref: KEGG COMPOUND:C00808 "KEGG COMPOUND" xref: KEGG COMPOUND:76-22-2 "CAS Registry Number" xref: KEGG COMPOUND:464-49-3 "CAS Registry Number" is_a: CHEBI:36773 relationship: is_enantiomer_of CHEBI:15397 [Term] id: CHEBI:15397 name: (S)-camphor alt_id: CHEBI:10774 alt_id: CHEBI:85 alt_id: CHEBI:18479 def: "The S enantiomer of camphor." [] synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "l-camphor" RELATED [ChemIDplus:] synonym: "(-)-bornan-2-one" RELATED [ChemIDplus:] synonym: "(-)-Camphor" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:464-48-2 "CAS Registry Number" xref: Gmelin:874917 "Gmelin Registry Number" xref: NIST Chemistry WebBook:464-48-2 "CAS Registry Number" xref: Beilstein:1907612 "Beilstein Registry Number" xref: Beilstein:4291747 "Beilstein Registry Number" xref: KEGG COMPOUND:C00809 "KEGG COMPOUND" xref: KEGG COMPOUND:464-48-2 "CAS Registry Number" is_a: CHEBI:36773 relationship: is_enantiomer_of CHEBI:15396 [Term] id: CHEBI:64814 name: 6-hydroxycamphor def: "A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6." [] synonym: "6-hydroxycamphors" RELATED [ChEBI:] synonym: "6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(O)C1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNOCSJVDJYDPTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2439004 "Reaxys Registry Number" is_a: CHEBI:22996 [Term] id: CHEBI:64787 name: (+)-6-endo-hydroxycamphor def: "A 6-hydroxycamphor that is (+)-camphor bearing a 6-endo-hydroxy substituent." [] synonym: "(+)-6-endo-hydroxycamphor" EXACT [UniProt:] synonym: "(1S,4R,6R)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNOCSJVDJYDPTN-XSSZXYGBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7757708 "Reaxys Registry Number" xref: SUBMITTER:CPD-14180 "MetaCyc" xref: SUBMITTER:12172608 "PubMed citation" is_a: CHEBI:64814 [Term] id: CHEBI:64786 name: (+)-6-exo-hydroxycamphor def: "A 6-hydroxycamphor that is (+)-camphor bearing a 6-exo-hydroxy substituent." [] synonym: "(+)-6-exo-hydroxycamphor" EXACT [UniProt:] synonym: "(1S,4R,6S)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNOCSJVDJYDPTN-FWWHASMVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-14301 "MetaCyc" xref: SUBMITTER:12231778 "PubMed citation" is_a: CHEBI:64814 [Term] id: CHEBI:4632 name: diosphenol def: "A cyclic monoterpene ketone that has formula C10H16O2." [] synonym: "Buccocamphor" RELATED [NIST Chemistry WebBook:] synonym: "Diosphenol" EXACT [KEGG COMPOUND:] synonym: "Buchu camphor" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "Barosma camphor" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxypiperitone" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1CCC(C)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSIMLPCPCXVYDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09854 "KEGG COMPOUND" xref: KEGG COMPOUND:490-03-9 "CAS Registry Number" xref: ChemIDplus:490-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:490-03-9 "CAS Registry Number" is_a: CHEBI:23446 [Term] id: CHEBI:36130 name: cyclic terpene ketone is_a: CHEBI:26872 is_a: CHEBI:36132 [Term] id: CHEBI:26292 name: propanone is_a: CHEBI:17087 [Term] id: CHEBI:24358 name: glycerone derivative synonym: "glycerones" RELATED [ChEBI:] synonym: "glycerone derivatives" RELATED [ChEBI:] is_a: CHEBI:26292 is_a: CHEBI:63407 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:17567 name: O-alkylglycerone alt_id: CHEBI:21942 alt_id: CHEBI:7674 alt_id: CHEBI:12687 synonym: "O-alkylglycerones" RELATED [ChEBI:] synonym: "1-alkyl-glycerones" RELATED [ChEBI:] synonym: "O-Alkylglycerone" EXACT [KEGG COMPOUND:] synonym: "O-alkylglycerone" EXACT [UniProt:] synonym: "C3H5O3R" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)CO[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02446 "KEGG COMPOUND" is_a: CHEBI:24358 [Term] id: CHEBI:37552 name: 1-ethoxy-3-hydroxyacetone def: "A O-alkylglycerone that has formula C5H10O3." [] synonym: "1-ethoxy-3-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WATMHGCATZZWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1744831 "Beilstein Registry Number" is_a: CHEBI:17567 [Term] id: CHEBI:37553 name: 1-hydroxy-3-propoxyacetone def: "A O-alkylglycerone that has formula C6H12O3." [] synonym: "1-hydroxy-3-propoxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVDLKZXCNWAIDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6591358 "Beilstein Registry Number" is_a: CHEBI:17567 [Term] id: CHEBI:17276 name: phloretin alt_id: CHEBI:14787 alt_id: CHEBI:26014 alt_id: CHEBI:42649 alt_id: CHEBI:8111 def: "A propanone that has formula C15H14O5." [] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI:] synonym: "Phloretin" EXACT [KEGG COMPOUND:] synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12120525 "LIPID MAPS instance" xref: ChEMBL:169541 "ChEMBL COMPOUND" xref: KEGG COMPOUND:60-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C00774 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:27400 name: glycyphyllin alt_id: CHEBI:24414 alt_id: CHEBI:5506 def: "An alpha-L-rhamnoside that has formula C21H24O9." [] synonym: "1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one" RELATED [ChEBI:] synonym: "3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Phloretin 2'-O-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Glycyphyllin" EXACT [KEGG COMPOUND:] synonym: "C21H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLLUYNRFPAMGQR-PPNXFBDMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:99674 "Beilstein Registry Number" xref: KEGG COMPOUND:C09754 "KEGG COMPOUND" xref: KEGG COMPOUND:19253-17-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:17276 is_a: CHEBI:27848 [Term] id: CHEBI:3219 name: bupropion def: "A propanone that has formula C13H18ClNO." [] synonym: "Bupropion" EXACT [KEGG COMPOUND:] synonym: "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34841-39-9 "CAS Registry Number" xref: ChemIDplus:34911-55-2 "CAS Registry Number" xref: Wikipedia:Bupropion "Wikipedia" xref: ChemIDplus:2101062 "Beilstein Registry Number" xref: ChEMBL:177128 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06860 "KEGG COMPOUND" relationship: has_role CHEBI:35469 is_a: CHEBI:26292 [Term] id: CHEBI:36793 name: (S)-bupropion def: "A bupropion that has formula C13H18ClNO." [] synonym: "(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:520993 "ChEMBL COMPOUND" xref: Beilstein:8684198 "Beilstein Registry Number" is_a: CHEBI:3219 relationship: is_enantiomer_of CHEBI:36794 [Term] id: CHEBI:36794 name: (R)-bupropion def: "A bupropion that has formula C13H18ClNO." [] synonym: "(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8684199 "Beilstein Registry Number" xref: ChEMBL:520992 "ChEMBL COMPOUND" is_a: CHEBI:3219 relationship: is_enantiomer_of CHEBI:36793 [Term] id: CHEBI:27957 name: hydroxyacetone alt_id: CHEBI:24666 alt_id: CHEBI:5796 def: "A propanone that has formula C3H6O2." [] synonym: "2-ketopropyl alcohol" RELATED [ChEBI:] synonym: "1-hydroxy-2-propanone" RELATED [ChEBI:] synonym: "Pyruvinalcohol" RELATED [KEGG COMPOUND:] synonym: "Pyruvic alcohol" RELATED [KEGG COMPOUND:] synonym: "Hydroxyacetone" EXACT [KEGG COMPOUND:] synonym: "1-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetol" RELATED [KEGG COMPOUND:] synonym: "Acetone alcohol" RELATED [KEGG COMPOUND:] synonym: "2-Ketopropyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "Methylketol" RELATED [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:116-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C05235 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:51235 name: carphenazine def: "A propanone that has formula C24H31N3O2S." [] synonym: "carfenazine" RELATED INN [WHO MedNet:] synonym: "carfenazinum" RELATED INN [WHO MedNet:] synonym: "carfenazina" RELATED INN [WHO MedNet:] synonym: "carfenazine" RELATED INN [WHO MedNet:] synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone" RELATED [ChemIDplus:] synonym: "C24H31N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCNETKPCXPXNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2622-30-2 "CAS Registry Number" xref: Patent:US2985654 "Patent" xref: Patent:US3023146 "Patent" xref: Wikipedia:Carphenazine "Wikipedia" xref: DrugBank:DB01038 "DrugBank" xref: Beilstein:901640 "Beilstein Registry Number" is_a: CHEBI:38093 is_a: CHEBI:26292 is_a: CHEBI:46845 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 [Term] id: CHEBI:52052 name: phenylacetone def: "A propanone that has formula C9H10O." [] synonym: "3-Phenyl-2-propanone" RELATED [ChemIDplus:] synonym: "1-Phenyl-2-propanone" RELATED [SUBMITTER:] synonym: "Phenyl-2-propanone" RELATED [ChemIDplus:] synonym: "Phenylmethyl methyl ketone" RELATED [ChemIDplus:] synonym: "Benzyl methyl ketone" RELATED [ChemIDplus:] synonym: "1-phenylpropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetone" EXACT [SUBMITTER:] synonym: "Methyl benzyl ketone" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCCDLTOVEPVEJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:103-79-7 "CAS Registry Number" xref: Beilstein:742120 "Beilstein Registry Number" xref: NIST Chemistry WebBook:103-79-7 "CAS Registry Number" xref: ChemIDplus:103-79-7 "CAS Registry Number" xref: SUBMITTER:C15512 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:425902 name: propiophenone def: "A ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl." [] synonym: "1-Phenyl-1-propanone" RELATED [ChemIDplus:] synonym: "Propionphenone" RELATED [NIST Chemistry WebBook:] synonym: "1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionylbenzene" RELATED [ChemIDplus:] synonym: "1-Phenyl-propan-1-one" RELATED [ChEMBL:] synonym: "Ethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "Phenyl ethyl ketone" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRIOVPPHQSLHCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93-55-0 "CAS Registry Number" xref: Beilstein:606215 "Beilstein Registry Number" xref: NIST Chemistry WebBook:93-55-0 "CAS Registry Number" is_a: CHEBI:26292 [Term] id: CHEBI:59335 name: 4-methylpropiophenone def: "Propiophenone bearing a methyl group at C-4." [] synonym: "p-Tolyl ethyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "1-(p-tolyl)propan-1-one" RELATED [ChEBI:] synonym: "p-methylpropiophenone" RELATED [ChemIDplus:] synonym: "4'-Methylpropiophenone" RELATED [NIST Chemistry WebBook:] synonym: "1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PATYHUUYADUHQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5337-93-9 "CAS Registry Number" xref: ChemIDplus:5337-93-9 "CAS Registry Number" xref: Beilstein:2042137 "Beilstein Registry Number" is_a: CHEBI:26292 relationship: has_functional_parent CHEBI:425902 [Term] id: CHEBI:35575 name: dialkenyl ketone is_a: CHEBI:17087 [Term] id: CHEBI:35572 name: phorone def: "A dialkenyl ketone that has formula C9H14O." [] synonym: "sym-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] synonym: "s-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] synonym: "Diisobutenyl ketone" RELATED [ChemIDplus:] synonym: "Diisopropylidene acetone" RELATED [ChemIDplus:] synonym: "2,6-dimethylhepta-2,5-dien-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Heptadien-4-one, 2,6-dimethyl-" RELATED [NIST Chemistry WebBook:] synonym: "C9H14O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC(=O)C=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MTZWHHIREPJPTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:504-20-1 "CAS Registry Number" is_a: CHEBI:35575 [Term] id: CHEBI:3992 name: cyclic ketone synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclic ketone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02019 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:36132 name: alicyclic ketone is_a: CHEBI:3992 relationship: has_parent_hydride CHEBI:33654 [Term] id: CHEBI:23482 name: cyclohexanones is_a: CHEBI:36132 [Term] id: CHEBI:23478 name: cyclohexanedione synonym: "Cyclohexandion" RELATED [ChEBI:] synonym: "Zyklohexandion" RELATED [ChEBI:] synonym: "cyclohexanedione" EXACT [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23482 [Term] id: CHEBI:28286 name: cyclohexane-1,4-dione alt_id: CHEBI:535 alt_id: CHEBI:18929 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "tetrahydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexane-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZFGQYXRKMVFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101292 "Gmelin Registry Number" xref: NIST Chemistry WebBook:637-88-7 "CAS Registry Number" xref: Beilstein:774152 "Beilstein Registry Number" xref: ChemIDplus:637-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C08063 "KEGG COMPOUND" xref: KEGG COMPOUND:637-88-7 "CAS Registry Number" xref: ChEBI:c0554 "UM-BBD compID" is_a: CHEBI:23478 [Term] id: CHEBI:17766 name: cyclohexane-1,3-dione alt_id: CHEBI:14050 alt_id: CHEBI:23473 alt_id: CHEBI:4010 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroresorcinol" RELATED [KEGG COMPOUND:] synonym: "1,3-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "Cyclohexane-1,3-dione" EXACT [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJSLFCCWAKVHIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:504-02-9 "CAS Registry Number" xref: ChEMBL:421124 "ChEMBL COMPOUND" xref: Gmelin:200899 "Gmelin Registry Number" xref: ChemIDplus:504-02-9 "CAS Registry Number" xref: Beilstein:385888 "Beilstein Registry Number" xref: KEGG COMPOUND:C01066 "KEGG COMPOUND" xref: KEGG COMPOUND:504-02-9 "CAS Registry Number" is_a: CHEBI:23478 [Term] id: CHEBI:41674 name: cyclohexane-1,2-dione alt_id: CHEBI:41668 alt_id: CHEBI:4008 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "1,2-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-cyclohexanedione" RELATED [ChemIDplus:] synonym: "cyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-cyclohexadione" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:421123 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:765-87-7 "CAS Registry Number" xref: ChemIDplus:765-87-7 "CAS Registry Number" xref: Beilstein:507419 "Beilstein Registry Number" xref: KEGG COMPOUND:C06105 "KEGG COMPOUND" xref: KEGG COMPOUND:765-87-7 "CAS Registry Number" xref: Gmelin:533208 "Gmelin Registry Number" is_a: CHEBI:23478 [Term] id: CHEBI:16145 name: 3,5/4-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:1411 alt_id: CHEBI:19912 alt_id: CHEBI:11711 synonym: "rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione" RELATED [ChEBI:] synonym: "3,5/4-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5/4-Trihydroxycyclohexa-1,2-dione" RELATED [KEGG COMPOUND:] synonym: "3,5/4-trihydroxycyclohexa-1,2-dione" RELATED [UniProt:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04287 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:41674 is_a: CHEBI:24693 [Term] id: CHEBI:28446 name: 3D-3,5/4-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:20887 def: "A 3,5/4-trihydroxycyclohexane-1,2-dione that has formula C6H8O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFQRUVRUBHHRE-CJPQEGFPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3199845 "Beilstein Registry Number" is_a: CHEBI:16145 relationship: is_tautomer_of CHEBI:4077 [Term] id: CHEBI:17854 name: cyclohexanone alt_id: CHEBI:41770 alt_id: CHEBI:14052 alt_id: CHEBI:23481 alt_id: CHEBI:4014 def: "A cyclic ketone that consists of cyclohexane bearing a single oxo substituent." [] synonym: "Ketohexamethylene" RELATED [ChemIDplus:] synonym: "Oxocyclohexane" RELATED [HMDB:] synonym: "Cyclohexyl ketone" RELATED [ChemIDplus:] synonym: "Ketocyclohexane" RELATED [HMDB:] synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLOHEXANONE" EXACT [PDBeChem:] synonym: "Cyclohexanone" EXACT [KEGG COMPOUND:] synonym: "C6H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB03315 "HMDB" xref: NIST Chemistry WebBook:108-94-1 "CAS Registry Number" xref: CiteXplore:21556397 "PubMed citation" xref: CiteXplore:21766129 "PubMed citation" xref: CiteXplore:20928898 "PubMed citation" xref: ChemIDplus:108-94-1 "CAS Registry Number" xref: CiteXplore:21647476 "PubMed citation" xref: Reaxys:385735 "Reaxys Registry Number" xref: Wikipedia:Cyclohexanone "Wikipedia" xref: ChEMBL:121958 "ChEMBL COMPOUND" xref: Patent:US2285914 "Patent" xref: Patent:GB310055 "Patent" xref: Patent:US2223493 "Patent" xref: Patent:US2223494 "Patent" xref: PDBeChem:CYH "PDBeChem" xref: ChEBI:c0195 "UM-BBD compID" xref: KEGG COMPOUND:C00414 "KEGG COMPOUND" xref: KEGG COMPOUND:108-94-1 "CAS Registry Number" is_a: CHEBI:23482 [Term] id: CHEBI:24693 name: hydroxycyclohexanone is_a: CHEBI:23482 [Term] id: CHEBI:17878 name: 2-hydroxycyclohexan-1-one alt_id: CHEBI:11595 alt_id: CHEBI:1152 alt_id: CHEBI:19634 def: "A hydroxycyclohexanone that has formula C6H10O2." [] synonym: "2-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxycyclohexan-1-one" EXACT [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODZTXUXIYGJLMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:533-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01147 "KEGG COMPOUND" is_a: CHEBI:24693 [Term] id: CHEBI:17611 name: 3-hydroxycyclohexanone alt_id: CHEBI:1542 alt_id: CHEBI:20069 alt_id: CHEBI:11832 def: "A hydroxycyclohexanone that has formula C6H10O2." [] synonym: "3-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "3-hydroxycyclohexan-1-one" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWEVQGUWCLBRMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03228 "KEGG COMPOUND" is_a: CHEBI:24693 [Term] id: CHEBI:25881 name: pentahydroxycyclohexanone def: "A hydroxycyclohexanone bearing five hydroxy substituents." [] is_a: CHEBI:24693 [Term] id: CHEBI:16058 name: 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone alt_id: CHEBI:20633 alt_id: CHEBI:12181 alt_id: CHEBI:2132 def: "A pentahydroxycyclohexanone that has formula C7H12O6." [] synonym: "(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKPFEZAOAAZDPP-QCNSFQOVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01295 "KEGG COMPOUND" is_a: CHEBI:25881 [Term] id: CHEBI:30986 name: frequentin def: "An antibiotic produced by Penicillium frequentans Westling." [] synonym: "(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\\C=C\\C=C\\CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHZVWXOKIRZLCJ-RVZXZRSKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29119-03-7 "CAS Registry Number" xref: Beilstein:2621429 "Beilstein Registry Number" is_a: CHEBI:49319 is_a: CHEBI:24693 [Term] id: CHEBI:64809 name: tetrahydroxycyclohexanone def: "Any hydroxycyclohexanone bearing four hydroxy substituents." [] synonym: "tetrahydroxycyclohexanones" RELATED [ChEBI:] is_a: CHEBI:24693 [Term] id: CHEBI:65029 name: trihydroxycyclohexanone def: "Any hydroxycyclohexanone bearing three hydroxy substituents." [] synonym: "trihydroxycyclohexanones" RELATED [ChEBI:] is_a: CHEBI:24693 [Term] id: CHEBI:50378 name: nitisinone def: "A cyclohexanone that has formula C14H10F3NO5." [] synonym: "1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-" RELATED [ChemIDplus:] synonym: "nitisinonum" RELATED INN [ChEBI:] synonym: "Orfadin" RELATED BRAND_NAME [DrugBank:] synonym: "nitisinona" RELATED INN [ChEBI:] synonym: "2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione" RELATED [ChemIDplus:] synonym: "nitisinone" RELATED INN [ChemIDplus:] synonym: "2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10F3NO5" RELATED FORMULA [KEGG DRUG:] synonym: "[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUBCNLGXQFSTLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00348 "DrugBank" xref: Patent:US5006158 "Patent" xref: ChemIDplus:104206-65-7 "CAS Registry Number" xref: KEGG DRUG:D05177 "KEGG DRUG" xref: ChEMBL:381549 "ChEMBL COMPOUND" xref: Patent:EP186118 "Patent" xref: Wikipedia:Nitisinone "Wikipedia" relationship: has_role CHEBI:50380 is_a: CHEBI:23482 is_a: CHEBI:48109 [Term] id: CHEBI:36140 name: cyclopentanones is_a: CHEBI:36132 [Term] id: CHEBI:16486 name: cyclopentanone alt_id: CHEBI:4023 alt_id: CHEBI:14058 alt_id: CHEBI:23496 def: "A cyclic ketone that consists of cyclopentane bearing a single oxo substituent." [] synonym: "cyclopentanone" EXACT IUPAC_NAME [IUPAC:] synonym: "ketocyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "ketopentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "oxocyclopentane" RELATED [ChEBI:] synonym: "Cyclopentanone" EXACT [KEGG COMPOUND:] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120-92-3 "CAS Registry Number" xref: Beilstein:605573 "Beilstein Registry Number" xref: Wikipedia:Cyclopentanone "Wikipedia" xref: ChEMBL:121507 "ChEMBL COMPOUND" xref: Reaxys:605573 "Reaxys Registry Number" xref: Gmelin:82201 "Gmelin Registry Number" xref: CiteXplore:21368407 "PubMed citation" xref: KEGG COMPOUND:C00557 "KEGG COMPOUND" xref: KEGG COMPOUND:120-92-3 "CAS Registry Number" xref: NIST Chemistry WebBook:120-92-3 "CAS Registry Number" is_a: CHEBI:36140 [Term] id: CHEBI:41456 name: cyclopentane-1,3-dione alt_id: CHEBI:41454 alt_id: CHEBI:36127 def: "A cyclopentanone that has formula C5H6O2." [] synonym: "cyclopentane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-cyclopentadione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-cyclopentanedione" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOGSONSNCYTHPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:474860 "ChEMBL COMPOUND" xref: PDBeChem:CEJ "PDBeChem" xref: ChemIDplus:3859-41-4 "CAS Registry Number" xref: Beilstein:1362728 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3859-41-4 "CAS Registry Number" xref: Gmelin:200797 "Gmelin Registry Number" is_a: CHEBI:36140 [Term] id: CHEBI:46944 name: cyclobutenone synonym: "cyclobutenones" RELATED [ChEBI:] is_a: CHEBI:36132 [Term] id: CHEBI:48953 name: cyclohexenones def: "Any six-membered alicyclic ketone having one double bond in the ring." [] xref: CiteXplore:21290509 "PubMed citation" is_a: CHEBI:36132 [Term] id: CHEBI:53075 name: cyclopropenone def: "Three-membered alicyclic ketones containing a single C=C double bond." [] synonym: "cyclopropenones" RELATED [ChEBI:] is_a: CHEBI:36132 [Term] id: CHEBI:53074 name: diphenylcyclopropenone def: "A cyclopropenone compound having phenyl substituents at the 2- and 3-positions." [] synonym: "2,3-diphenylcycloprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Diphenylcyclopropenone" RELATED [ChemIDplus:] synonym: "2,3-Diphenylcycloprop-2-en-1-one" RELATED [ChemIDplus:] synonym: "DPC" RELATED [NIST Chemistry WebBook:] synonym: "DPCP" RELATED [ChEBI:] synonym: "Diphencyprone" RELATED [ChemIDplus:] synonym: "Diphenylcyclopropenone" EXACT [ChemIDplus:] synonym: "C15H10O" RELATED FORMULA [ChEBI:] synonym: "O=c1c(-c2ccccc2)c1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCIBTBXNLVOFER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:897351 "ChEMBL COMPOUND" xref: Beilstein:608049 "Beilstein Registry Number" xref: ChemIDplus:886-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:886-38-4 "CAS Registry Number" xref: Gmelin:409391 "Gmelin Registry Number" xref: CiteXplore:15009707 "PubMed citation" is_a: CHEBI:53075 relationship: has_role CHEBI:47868 [Term] id: CHEBI:59718 name: cyclobutenones def: "Compounds containing an unsaturated four-membered carbon ring bearing an oxo group." [] is_a: CHEBI:36132 [Term] id: CHEBI:59717 name: squaraine def: "Any 1,3-disubstituted squaric acid derivative." [] synonym: "squaraines" RELATED [ChEBI:] is_a: CHEBI:59718 [Term] id: CHEBI:36141 name: quinone alt_id: CHEBI:26517 alt_id: CHEBI:13684 def: "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." [] synonym: "quinones" RELATED [ChEBI:] synonym: "quinone" EXACT [IUPAC:] synonym: "Chinon" RELATED [ChEBI:] synonym: "quinones" EXACT IUPAC_NAME [IUPAC:] synonym: "a quinone" RELATED [UniProt:] xref: Wikipedia:Quinone "Wikipedia" is_a: CHEBI:50860 is_a: CHEBI:3992 [Term] id: CHEBI:2373 name: acamelin def: "A quinone that has formula C10H8O4." [] synonym: "6-methoxy-2-methyl-1-benzofuran-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acamelin" EXACT [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)c2cc(C)oc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNQLVCZXYPFUHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10290 "KEGG COMPOUND" xref: KEGG COMPOUND:74161-27-6 "CAS Registry Number" is_a: CHEBI:38830 is_a: CHEBI:36141 [Term] id: CHEBI:28192 name: 2-demethylmenaquinone alt_id: CHEBI:1072 alt_id: CHEBI:19547 def: "A quinone that has formula C15H14O2(C5H8)n." [] synonym: "2-demethylmenaquinones" RELATED [ChEBI:] synonym: "a 2-demethylmenaquinone" RELATED [UniProt:] synonym: "2-Demethylmenaquinone" EXACT [KEGG COMPOUND:] synonym: "C15H14O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSDFYZPKJKRCRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:142645 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05818 "KEGG COMPOUND" is_a: CHEBI:36141 [Term] id: CHEBI:48455 name: 2-demethylmenaquinone-8 def: "A 2-demethylmenaquinone that has formula C50H70O2." [] synonym: "(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-demethylmenaquinone-8" EXACT [UniProt:] synonym: "demethylmenaquinone" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H70O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=GDUBPWSFXUAETN-AENDIINCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29790-47-4 "CAS Registry Number" xref: Beilstein:1899159 "Beilstein Registry Number" is_a: CHEBI:28192 [Term] id: CHEBI:49108 name: dopachrome def: "A quinone that has formula C9H7NO4." [] synonym: "2,3,5,6-tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC2=CC(=O)C(=O)C=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3571-34-4 "CAS Registry Number" xref: Beilstein:181818 "Beilstein Registry Number" is_a: CHEBI:36141 relationship: is_tautomer_of CHEBI:2003 [Term] id: CHEBI:15772 name: L-dopachrome alt_id: CHEBI:21281 alt_id: CHEBI:6212 alt_id: CHEBI:13099 def: "The L-enantiomer of dopachrome." [] synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-L-Carboxy-2,3-dihydroindole-5,6-quinone" RELATED [KEGG COMPOUND:] synonym: "L-Dopachrome" EXACT [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5532979 "Beilstein Registry Number" xref: KEGG COMPOUND:C01693 "KEGG COMPOUND" is_a: CHEBI:49108 relationship: is_enantiomer_of CHEBI:49109 relationship: is_conjugate_acid_of CHEBI:57509 [Term] id: CHEBI:49109 name: D-dopachrome def: "The D-enantiomer of dopachrome." [] synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Dopachrome" EXACT [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15566 "KEGG COMPOUND" xref: Beilstein:6059857 "Beilstein Registry Number" is_a: CHEBI:49108 relationship: is_enantiomer_of CHEBI:15772 relationship: is_conjugate_acid_of CHEBI:58782 [Term] id: CHEBI:51285 name: acenoquinone def: "Quinones containing an acene fused ring system." [] synonym: "acenoquinones" RELATED [ChEBI:] synonym: "acenoquinone" EXACT [ChEBI:] is_a: CHEBI:51269 is_a: CHEBI:36141 [Term] id: CHEBI:22580 name: anthraquinone synonym: "anthraquinones" RELATED [ChEBI:] synonym: "anthracenequinones" RELATED [ChEBI:] is_a: CHEBI:46955 is_a: CHEBI:51285 [Term] id: CHEBI:24293 name: glucosyloxyanthraquinone is_a: CHEBI:22580 [Term] id: CHEBI:17770 name: 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone alt_id: CHEBI:11260 alt_id: CHEBI:630 alt_id: CHEBI:19047 def: "A glucosyloxyanthraquinone that has formula C20H18O9." [] synonym: "2-alizarin-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "alizarin-2-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone" EXACT [KEGG COMPOUND:] synonym: "C20H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUCQUKLBVSNAF-UJXPUUNTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:59007 "Beilstein Registry Number" xref: ChEMBL:714418 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04719 "KEGG COMPOUND" xref: ChemIDplus:31297-82-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16866 is_a: CHEBI:24293 [Term] id: CHEBI:37485 name: hydroxyanthraquinones alt_id: CHEBI:24672 alt_id: CHEBI:13829 def: "An anthraquinone substituted with one or more hydroxy groups." [] synonym: "an hydroxyanthraquinone" RELATED [UniProt:] is_a: CHEBI:22580 [Term] id: CHEBI:37488 name: trihydroxyanthraquinone synonym: "trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:2755 name: anthragallol def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,3-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthragallic acid" RELATED [ChemIDplus:] synonym: "1,2,3-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "Anthragallol" EXACT [KEGG COMPOUND:] synonym: "1,2,3-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHKDJQYHVWSRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:602-64-2 "CAS Registry Number" xref: ChEMBL:421003 "ChEMBL COMPOUND" xref: Gmelin:1675819 "Gmelin Registry Number" xref: KEGG COMPOUND:C10297 "KEGG COMPOUND" xref: ChemIDplus:602-64-2 "CAS Registry Number" xref: ChemIDplus:2058042 "Beilstein Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37486 name: anthrapurpurin def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,7-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,2,7-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,7-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,7-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "anthrapurpurin" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNHUAWNEKMITEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:602-65-3 "CAS Registry Number" xref: Beilstein:2700356 "Beilstein Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:8645 name: purpurin def: "Tricyclic aromatic compound, derived from anthracene by substitution of oxo- groups at C-9 and C-10; and of hydroxyl groups at C-1, C-2 and C-4." [] synonym: "1,2,4-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,4-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,2,4-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4-trihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "purpurine" RELATED [ChemIDplus:] synonym: "Pr" RELATED [ChEBI:] synonym: "1,2,4-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxylizaric acid" RELATED [ChemIDplus:] synonym: "Purpurin" EXACT [KEGG COMPOUND:] synonym: "1,2,4-Trihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBNQQADTFFCFGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10395 "KEGG COMPOUND" xref: NIST Chemistry WebBook:81-54-9 "CAS Registry Number" xref: ChEMBL:189981 "ChEMBL COMPOUND" xref: KEGG COMPOUND:81-54-9 "CAS Registry Number" xref: ChemIDplus:81-54-9 "CAS Registry Number" xref: Gmelin:271628 "Gmelin Registry Number" xref: ChemIDplus:1887127 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:37488 [Term] id: CHEBI:37489 name: flavopurpurin def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,6-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "flavopurpurin" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWPVOAUJFKGLQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82-29-1 "CAS Registry Number" xref: Beilstein:3364823 "Beilstein Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37490 name: 1,4,5-trihydroxyanthraquinone def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,4,5-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "1,4,5-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,5-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRKNCOCERFKSLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:420279 "ChEMBL COMPOUND" xref: ChemIDplus:2961-04-8 "CAS Registry Number" xref: Beilstein:2220039 "Beilstein Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37491 name: 1,4,6-trihydroxyanthraquinone def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,4,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,6-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-8(5-6)14(19)12-10(17)4-3-9(16)11(12)13(7)18/h1-5,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FDXKFCSGFMVEEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1991075 "Beilstein Registry Number" xref: ChemIDplus:7475-11-8 "CAS Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37496 name: tetrahydroxyanthraquinone synonym: "tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:37495 name: quinalizarin def: "A tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions." [] synonym: "1,2,5,8-tetrahydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "quinalizarin" EXACT [ChemIDplus:] synonym: "Alizarine Bordeaux B" RELATED [ChemIDplus:] synonym: "1,4,5,6-tetrahydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,5,8-tetrahydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,2,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "Alizarinbordeaux" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBHKTXLEJZIDJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:138082 "ChEMBL COMPOUND" xref: ChemIDplus:81-61-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: NIST Chemistry WebBook:81-61-8 "CAS Registry Number" xref: ChemIDplus:1889617 "Beilstein Registry Number" xref: Gmelin:47320 "Gmelin Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37479 name: 1,4,5,8-tetrahydroxyanthraquinone def: "A tetrahydroxyanthraquinone that has formula C14H8O6." [] synonym: "1,4,5,8-leucotetraoxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "1,4,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,8-Tetrahydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOGCSKLTQHBFLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81-60-7 "CAS Registry Number" xref: Gmelin:262330 "Gmelin Registry Number" xref: NIST Chemistry WebBook:81-60-7 "CAS Registry Number" xref: ChemIDplus:2154564 "Beilstein Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37497 name: 1,2,5,6-tetrahydroxyanthraquinone def: "A tetrahydroxyanthraquinone that has formula C14H8O6." [] synonym: "1,2,5,6-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "1,2,5,6-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIAOMKQPMHYQTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:412173 "Gmelin Registry Number" xref: Beilstein:2148743 "Beilstein Registry Number" xref: ChemIDplus:632-77-9 "CAS Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37499 name: hexahydroxyanthraquinone synonym: "hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:37498 name: 1,2,4,5,6,8-hexahydroxyanthraquinone def: "A hexahydroxyanthraquinone that has formula C14H8O8." [] synonym: "1,2,4,5,6,8-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMRNCQMFQXTUGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2174190 "Beilstein Registry Number" is_a: CHEBI:37499 [Term] id: CHEBI:37500 name: rufigallol def: "A hexahydroxyanthraquinone that has formula C14H8O8." [] synonym: "rufigallic acid" RELATED [ChEBI:] synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "rufigallol" EXACT [ChemIDplus:] synonym: "1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NEIMTOOWBACOHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2672244 "Beilstein Registry Number" xref: ChemIDplus:82-12-2 "CAS Registry Number" xref: Gmelin:2056234 "Gmelin Registry Number" xref: ChEMBL:190045 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:82-12-2 "CAS Registry Number" is_a: CHEBI:37499 [Term] id: CHEBI:50729 name: mitoxantrone alt_id: CHEBI:6955 alt_id: CHEBI:43919 def: "A hydroxyanthraquinone that has formula C22H28N4O6." [] synonym: "mitoxantronum" RELATED INN [ChemIDplus:] synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "mitoxantrona" RELATED INN [ChemIDplus:] synonym: "mitoxantrone" RELATED INN [ChemIDplus:] synonym: "Mitoxantrone" EXACT [KEGG COMPOUND:] synonym: "1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE" RELATED [PDBeChem:] synonym: "C22H28N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4197249 "Patent" xref: Wikipedia:Mitoxantrone "Wikipedia" xref: ChEMBL:104504 "ChEMBL COMPOUND" xref: Patent:DE2835661 "Patent" xref: Beilstein:2795126 "Beilstein Registry Number" xref: DrugBank:DB01204 "DrugBank" xref: KEGG COMPOUND:65271-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C11195 "KEGG COMPOUND" xref: ChemIDplus:65271-80-9 "CAS Registry Number" xref: PDBeChem:MIX "PDBeChem" is_a: CHEBI:37485 relationship: has_role CHEBI:35610 [Term] id: CHEBI:3687 name: chrysophanol def: "A hydroxyanthraquinone in which two hydroxy groups are present at C-1 and C-8, along with a methyl substituent at C-3." [] synonym: "1,8-Dihydroxy-3-methylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "Chrysophanic acid" RELATED [KEGG COMPOUND:] synonym: "1,8-dihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylchrysazin" RELATED [ChemIDplus:] synonym: "Chrysophansaeure" RELATED [ChEBI:] synonym: "Chrysophanol" EXACT [KEGG COMPOUND:] synonym: "1,8-dihydroxy-3-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10315 "KEGG COMPOUND" xref: ChemIDplus:481-74-3 "CAS Registry Number" xref: Beilstein:1252300 "Beilstein Registry Number" xref: LIPID MAPS:LMPK13040006 "LIPID MAPS instance" xref: ChEMBL:161469 "ChEMBL COMPOUND" xref: Gmelin:220618 "Gmelin Registry Number" xref: KEGG COMPOUND:481-74-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:3682 is_a: CHEBI:37485 [Term] id: CHEBI:3688 name: chrysophanol 8-O-beta-D-glucoside def: "A beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8." [] synonym: "Chrysophanol 8-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Chrysophanol 8-glucoside" RELATED [KEGG COMPOUND:] synonym: "8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C21H20O9" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMMOMSNMMDMSRB-JNHRPPPUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10316 "KEGG COMPOUND" xref: ChEMBL:282020 "ChEMBL COMPOUND" xref: KEGG COMPOUND:13241-28-6 "CAS Registry Number" xref: Beilstein:59734 "Beilstein Registry Number" xref: LIPID MAPS:LMPK13040007 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:3687 is_a: CHEBI:22798 [Term] id: CHEBI:7635 name: 2-hydroxychrysophanol def: "A hydroxyanthraquinone in which three hydroxy groups are present at C-1, C-2 and C-8, along with a methyl substituent at C-3." [] synonym: "2-Hydroxychrysophanol" EXACT [KEGG COMPOUND:] synonym: "Norobtusifolin" RELATED [KEGG COMPOUND:] synonym: "1,2,8-trihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK13040011 "LIPID MAPS instance" xref: KEGG COMPOUND:58322-78-4 "CAS Registry Number" xref: ChemIDplus:58322-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C10379 "KEGG COMPOUND" xref: Beilstein:3395003 "Beilstein Registry Number" xref: ChEMBL:420631 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:3687 is_a: CHEBI:37485 [Term] id: CHEBI:64522 name: averantin def: "A hydroxyanthraquinones that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2." [] synonym: "2-(1-Hydroxyhexyl)-1,3,6,8-tetrahydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-Tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone" RELATED [ChemIDplus:] synonym: "C20H20O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGPOPPKSQRZUTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2309929 "Beilstein Registry Number" xref: ChemIDplus:5803-62-3 "CAS Registry Number" xref: Reaxys:2309929 "Reaxys Registry Number" xref: CiteXplore:9097431 "PubMed citation" is_a: CHEBI:37485 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28677 name: 1,4-dihydroxy-2-methylanthraquinone alt_id: CHEBI:18932 alt_id: CHEBI:538 def: "A hydroxyanthraquinone that has formula C15H10O4." [] synonym: "1,4-dihydroxy-2-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxy-2-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dihydroxy-2-methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXHLSZPLSSDYCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2056998 "Beilstein Registry Number" xref: ChemIDplus:2589-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10329 "KEGG COMPOUND" xref: KEGG COMPOUND:2589-39-1 "CAS Registry Number" is_a: CHEBI:37485 [Term] id: CHEBI:16200 name: questin alt_id: CHEBI:14997 alt_id: CHEBI:8706 alt_id: CHEBI:26486 def: "A hydroxyanthraquinone that has formula C16H12O5." [] synonym: "1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione" RELATED [IUBMB:] synonym: "1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione" RELATED [IUPAC:] synonym: "1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "emodin-8-methyl ether" RELATED [ChemIDplus:] synonym: "Questin" EXACT [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2061188 "Beilstein Registry Number" xref: ChEMBL:548277 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01448 "KEGG COMPOUND" xref: KEGG COMPOUND:3774-64-9 "CAS Registry Number" xref: ChemIDplus:3774-64-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:42223 relationship: is_conjugate_acid_of CHEBI:57676 is_a: CHEBI:37485 [Term] id: CHEBI:37386 name: aurantio-obtusin def: "A hydroxyanthraquinone that has formula C17H14O7." [] synonym: "1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RNXZPKOEJUFJON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67979-25-3 "CAS Registry Number" xref: ChEMBL:548506 "ChEMBL COMPOUND" is_a: CHEBI:37485 [Term] id: CHEBI:28268 name: aurantio-obtusin beta-D-glucoside alt_id: CHEBI:2924 alt_id: CHEBI:22675 def: "A beta-D-glucoside that has formula C23H24O12." [] synonym: "4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Aurantio-obtusin beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C23H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQYQYAJWKXDTHR-PHVGODQESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:564868 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10303 "KEGG COMPOUND" xref: KEGG COMPOUND:129025-96-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:37386 is_a: CHEBI:22798 [Term] id: CHEBI:42223 name: emodin alt_id: CHEBI:42221 alt_id: CHEBI:4782 def: "A member of the class of hydroxyanthraquinones that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs." [] synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [PDBeChem:] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "Schuttgelb" RELATED [ChemIDplus:] synonym: "Emodin" EXACT [KEGG COMPOUND:] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [ChemIDplus:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17022020 "PubMed citation" xref: CiteXplore:18387517 "PubMed citation" xref: CiteXplore:19505457 "PubMed citation" xref: CiteXplore:19799875 "PubMed citation" xref: CiteXplore:16388516 "PubMed citation" xref: CiteXplore:19921750 "PubMed citation" xref: Wikipedia:Emodin "Wikipedia" xref: LIPID MAPS:LMPK13040008 "LIPID MAPS instance" xref: CiteXplore:17340270 "PubMed citation" xref: CiteXplore:22271272 "PubMed citation" xref: CiteXplore:22484343 "PubMed citation" xref: ChEMBL:161174 "ChEMBL COMPOUND" xref: CiteXplore:19089830 "PubMed citation" xref: CiteXplore:16959273 "PubMed citation" xref: CiteXplore:16077936 "PubMed citation" xref: CiteXplore:12657721 "PubMed citation" xref: Reaxys:1888141 "Reaxys Registry Number" xref: CiteXplore:12563347 "PubMed citation" xref: CiteXplore:22426603 "PubMed citation" xref: CiteXplore:22020806 "PubMed citation" xref: CiteXplore:19409890 "PubMed citation" xref: CiteXplore:20139316 "PubMed citation" xref: CiteXplore:17019678 "PubMed citation" xref: CiteXplore:22378302 "PubMed citation" xref: CiteXplore:22137788 "PubMed citation" xref: CiteXplore:18473931 "PubMed citation" xref: CiteXplore:18193729 "PubMed citation" xref: CiteXplore:22144110 "PubMed citation" xref: CiteXplore:22452333 "PubMed citation" xref: CiteXplore:21834668 "PubMed citation" xref: PDBeChem:EMO "PDBeChem" xref: KEGG COMPOUND:518-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C10343 "KEGG COMPOUND" xref: ChemIDplus:1888141 "Beilstein Registry Number" xref: ChemIDplus:518-82-1 "CAS Registry Number" relationship: has_role CHEBI:26619 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50503 is_a: CHEBI:37485 [Term] id: CHEBI:37483 name: hydroxyanthraquinone synonym: "hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:28877 name: 1-hydroxyanthraquinone alt_id: CHEBI:19053 alt_id: CHEBI:5799 def: "A hydroxyanthraquinone that has formula C14H8O3." [] synonym: "1-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1-Hydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxyanthraquinone" EXACT [KEGG COMPOUND:] synonym: "Hydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTLXPCBPYBNQNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:129-43-1 "CAS Registry Number" xref: ChemIDplus:1912751 "Beilstein Registry Number" xref: Gmelin:32183 "Gmelin Registry Number" xref: ChEMBL:548359 "ChEMBL COMPOUND" xref: ChemIDplus:129-43-1 "CAS Registry Number" xref: KEGG COMPOUND:C02980 "KEGG COMPOUND" xref: KEGG COMPOUND:129-43-1 "CAS Registry Number" is_a: CHEBI:37483 [Term] id: CHEBI:37482 name: 2-hydroxyanthraquinone def: "A hydroxyanthraquinone that has formula C14H8O3." [] synonym: "beta-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "2-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "C14H8O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCDBEYOJCZLKMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:605-32-3 "CAS Registry Number" xref: Beilstein:1877960 "Beilstein Registry Number" xref: ChEMBL:585042 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:605-32-3 "CAS Registry Number" is_a: CHEBI:37483 [Term] id: CHEBI:37484 name: dihydroxyanthraquinone synonym: "dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "dihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1322-60-7 "CAS Registry Number" is_a: CHEBI:37485 [Term] id: CHEBI:16866 name: alizarin alt_id: CHEBI:22312 alt_id: CHEBI:2574 alt_id: CHEBI:13756 def: "A 1,2-dihydroxyanthraquinone having oxo groups at C-9 and C-10." [] synonym: "1,2-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "Turkey Red" RELATED [ChemIDplus:] synonym: "1,2-Anthraquinonediol" RELATED [ChemIDplus:] synonym: "1,2-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Az" RELATED [ChEBI:] synonym: "Alizarin B" RELATED [ChemIDplus:] synonym: "Alizarin Red" RELATED [ChemIDplus:] synonym: "Dihydroxy-9,10-anthracenedione" RELATED [KEGG COMPOUND:] synonym: "Alizarin" EXACT [KEGG COMPOUND:] synonym: "1,2-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCKGOZRHPZPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:72-48-0 "CAS Registry Number" xref: Beilstein:1914037 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:72-48-0 "CAS Registry Number" xref: ChEMBL:182430 "ChEMBL COMPOUND" xref: Gmelin:34541 "Gmelin Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: KEGG COMPOUND:C01474 "KEGG COMPOUND" xref: KEGG COMPOUND:72-48-0 "CAS Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:3682 name: chrysazin def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "Dioxyanthrachinonum" RELATED [ChemIDplus:] synonym: "1,8-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "dantronum" RELATED INN [ChemIDplus:] synonym: "Chrysazin" EXACT [KEGG COMPOUND:] synonym: "1,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dantrona" RELATED INN [ChemIDplus:] synonym: "dantron" RELATED INN [ChEBI:] synonym: "Danthron" RELATED [KEGG COMPOUND:] synonym: "dantrone" RELATED INN [ChemIDplus:] synonym: "1,8-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,8-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "1,8-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPFLULOKWLNNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:29905 "Gmelin Registry Number" xref: KEGG COMPOUND:117-10-2 "CAS Registry Number" xref: Beilstein:2054727 "Beilstein Registry Number" xref: ChemIDplus:117-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:117-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C10312 "KEGG COMPOUND" xref: ChEMBL:182895 "ChEMBL COMPOUND" is_a: CHEBI:37484 [Term] id: CHEBI:37487 name: quinizarin def: "A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions." [] synonym: "1,4-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "Chinizarin" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "quinizarine" RELATED [ChemIDplus:] synonym: "1,4-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "quinizarin" EXACT [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUEIZVNYDFNHJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:5759 "Gmelin Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:119057 "ChEMBL COMPOUND" xref: Beilstein:1914036 "Beilstein Registry Number" xref: ChemIDplus:81-64-1 "CAS Registry Number" xref: NIST Chemistry WebBook:81-64-1 "CAS Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:37502 name: xanthopurpurin def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "1,3-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "xanthopurpurin" EXACT [ChemIDplus:] synonym: "1,3-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "purpuroxanthine" RELATED [ChEBI:] synonym: "Purpuroxanthin" RELATED [ChEBI:] synonym: "1,3-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1979394 "Beilstein Registry Number" xref: ChemIDplus:518-83-2 "CAS Registry Number" xref: ChEMBL:421238 "ChEMBL COMPOUND" is_a: CHEBI:37484 [Term] id: CHEBI:37503 name: isoanthraflavin def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "2,7-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2,7-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2,7-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZTIWMXQXBQJNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:572-93-0 "CAS Registry Number" xref: Beilstein:2506461 "Beilstein Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:28649 name: 2-(hydroxymethyl)anthraquinone alt_id: CHEBI:19647 alt_id: CHEBI:1164 def: "An anthraquinone that has formula C15H10O3." [] synonym: "2-(hydroxymethyl)-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymethylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JYKHAJGLEVKEAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:126517 "ChEMBL COMPOUND" xref: Beilstein:2120452 "Beilstein Registry Number" xref: KEGG COMPOUND:C10354 "KEGG COMPOUND" xref: KEGG COMPOUND:17241-59-7 "CAS Registry Number" is_a: CHEBI:22580 [Term] id: CHEBI:40448 name: 9,10-anthraquinone alt_id: CHEBI:37478 alt_id: CHEBI:40439 def: "A tricyclic, aromatic compound derived from anthracene by the addition of two oxo- substituents at C-9 and C-10." [] synonym: "9,10-quinone" RELATED [ChEBI:] synonym: "Az-Q" RELATED [ChEBI:] synonym: "anthradione" RELATED [ChEBI:] synonym: "anthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "9,10-anthraquinone" EXACT [IUPAC:] synonym: "9,10-Anthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dioxoanthracene" RELATED [ChemIDplus:] synonym: "9,10-Anthracendion" RELATED [ChEBI:] synonym: "anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "anthraquinone" RELATED [ChemIDplus:] synonym: "Anthrachinon" RELATED [ChEBI:] synonym: "9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "C14H8O2" RELATED FORMULA [ChEBI:] synonym: "O=C1c2ccccc2C(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZVHIXYEVGDQDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-10180 "MetaCyc" xref: Wikipedia:Anthraquinone "Wikipedia" xref: CiteXplore:14500876 "PubMed citation" xref: ChEMBL:182431 "ChEMBL COMPOUND" xref: ChemIDplus:84-65-1 "CAS Registry Number" xref: Beilstein:390030 "Beilstein Registry Number" xref: NIST Chemistry WebBook:84-65-1 "CAS Registry Number" xref: Gmelin:102870 "Gmelin Registry Number" xref: PDBeChem:9TA "PDBeChem" is_a: CHEBI:22580 [Term] id: CHEBI:9427 name: 2-methylanthraquinone def: "An anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group." [] synonym: "2-methylanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "beta-methylanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "Tectoquinone" RELATED [KEGG COMPOUND:] synonym: "2-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJWGQARXZDRHCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1607902 "Gmelin Registry Number" xref: Reaxys:2050523 "Reaxys Registry Number" xref: ChEMBL:126676 "ChEMBL COMPOUND" xref: ChemIDplus:84-54-8 "CAS Registry Number" xref: CiteXplore:17804221 "PubMed citation" xref: Beilstein:2050523 "Beilstein Registry Number" xref: KEGG COMPOUND:84-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C10405 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-54-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:40448 is_a: CHEBI:22580 [Term] id: CHEBI:38167 name: physcion def: "An anthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy substituents at the 3-position and a methyl substituent at the 6-position." [] synonym: "1,8-Dihydroxy-3-methoxy-6-methylanthraquinone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Emodin monomethyl ether" RELATED [KEGG COMPOUND:] synonym: "Physcione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methyl-6-methoxyanthraquinone" RELATED [ChEBI:] synonym: "1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione" RELATED [ChEBI:] synonym: "C16H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFWOKTFYGVYKIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19463000 "PubMed citation" xref: CiteXplore:21106380 "PubMed citation" xref: CiteXplore:18612943 "PubMed citation" xref: CiteXplore:20205209 "PubMed citation" xref: Beilstein:1915778 "Beilstein Registry Number" xref: Reaxys:1915778 "Reaxys Registry Number" xref: CiteXplore:21117944 "PubMed citation" xref: CiteXplore:21273951 "PubMed citation" xref: CiteXplore:21765390 "PubMed citation" xref: CiteXplore:17978527 "PubMed citation" xref: CiteXplore:17917292 "PubMed citation" xref: CiteXplore:20392467 "PubMed citation" xref: CiteXplore:17949858 "PubMed citation" xref: CiteXplore:20532365 "PubMed citation" xref: KEGG COMPOUND:C17045 "KEGG COMPOUND" xref: CiteXplore:17091434 "PubMed citation" xref: CiteXplore:16272711 "PubMed citation" xref: ChEMBL:161248 "ChEMBL COMPOUND" xref: CiteXplore:17978503 "PubMed citation" xref: CiteXplore:21725807 "PubMed citation" xref: CiteXplore:18556196 "PubMed citation" xref: ChemIDplus:521-61-9 "CAS Registry Number" xref: CiteXplore:21253951 "PubMed citation" xref: CiteXplore:21840387 "PubMed citation" relationship: has_functional_parent CHEBI:9427 is_a: CHEBI:22580 [Term] id: CHEBI:27598 name: physcion 8-gentiobioside alt_id: CHEBI:8184 alt_id: CHEBI:26107 def: "A gentiobioside that has formula C28H32O15." [] synonym: "8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Physcion diglucoside" RELATED [KEGG COMPOUND:] synonym: "Physcion 8-O-beta-D-gentiobioside" RELATED [KEGG COMPOUND:] synonym: "Physcion 8-gentiobioside" EXACT [KEGG COMPOUND:] synonym: "C28H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMXXCMGLMRYEQD-BFTLVBKUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84268-38-2 "CAS Registry Number" xref: Beilstein:5692919 "Beilstein Registry Number" xref: LIPID MAPS:LMPK13040012 "LIPID MAPS instance" xref: KEGG COMPOUND:C10382 "KEGG COMPOUND" xref: KEGG COMPOUND:84268-38-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:38167 is_a: CHEBI:24215 [Term] id: CHEBI:44492 name: (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid alt_id: CHEBI:44488 alt_id: CHEBI:33092 def: "An anthraquinone that has formula C16H10O6." [] synonym: "(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID" RELATED [PDBeChem:] synonym: "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OXIDIZED ACETYL DITHRANOL" RELATED [PDBeChem:] synonym: "C16H10O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=IKFRFGXQHSBCQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OAL "PDBeChem" is_a: CHEBI:22580 [Term] id: CHEBI:52036 name: DRAQ5 dye def: "An anthraquinone that has formula C22H28N4O4." [] synonym: "1,5-bis{[2-(dimethylamino)ethyl]amino}-4,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N4O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPCPGQDHWVUSRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22580 relationship: has_role CHEBI:51217 [Term] id: CHEBI:61311 name: Reactive Blue 5 def: "Anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively." [] synonym: "RB5" RELATED [ChEBI:] synonym: "R. blue 5" RELATED [ChEBI:] synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid" RELATED [JCBN:] synonym: "C29H20ClN7O11S3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=NSDSIQGBHACTLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6997271 "Reaxys Registry Number" xref: CiteXplore:19009358 "PubMed citation" xref: CiteXplore:20495915 "PubMed citation" is_a: CHEBI:22580 relationship: has_role CHEBI:37958 relationship: is_conjugate_acid_of CHEBI:61331 [Term] id: CHEBI:64161 name: asperthecin def: "An anthraquinone pigment obtained from the mould Aspergillus nidulans." [] synonym: "1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O8" RELATED FORMULA [ChEBI:] synonym: "OCc1cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLOLMYKOOZLTPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2674392 "Reaxys Registry Number" xref: CiteXplore:14363122 "PubMed citation" xref: ChemIDplus:10089-00-6 "CAS Registry Number" is_a: CHEBI:22580 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:26130 [Term] id: CHEBI:51286 name: tetracenequinones is_a: CHEBI:51285 [Term] id: CHEBI:51288 name: tetracenequinone synonym: "C18H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51286 [Term] id: CHEBI:51287 name: tetracene-5,12-dione def: "A tetracenequinone that has formula C18H10O2." [] synonym: "naphthacene-6,11-quinone" RELATED [NIST Chemistry WebBook:] synonym: "tetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-naphthacenedione" RELATED [NIST Chemistry WebBook:] synonym: "naphthacene-5,12-dione" RELATED [NIST Chemistry WebBook:] synonym: "5,12-naphthacenequinone" RELATED [ChemIDplus:] synonym: "tetracenemonoquinone" RELATED [ChemIDplus:] synonym: "5,12-tetracenequinone" RELATED [NIST Chemistry WebBook:] synonym: "C18H10O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O=C1c2ccccc2C(=O)c2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZPBKINTWROMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1090-13-7 "CAS Registry Number" xref: Beilstein:1880180 "Beilstein Registry Number" xref: Gmelin:467116 "Gmelin Registry Number" xref: ChemIDplus:1090-13-7 "CAS Registry Number" is_a: CHEBI:51288 [Term] id: CHEBI:51289 name: tetracene-1,4-dione def: "A tetracenequinone that has formula C18H10O2." [] synonym: "tetracene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H10O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H10O2/c19-17-5-6-18(20)16-10-14-8-12-4-2-1-3-11(12)7-13(14)9-15(16)17/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAQTXHFYWBUHBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1972898 "Beilstein Registry Number" is_a: CHEBI:51288 [Term] id: CHEBI:51578 name: benzimidazolequinone def: "Compounds containing an imidazole ring fused to a benzoquinone." [] synonym: "benzimidazolequinones" RELATED [ChEBI:] is_a: CHEBI:36141 is_a: CHEBI:22715 [Term] id: CHEBI:51582 name: 5,6-bis[(2-hydroxyethyl)sulfanyl]benzimidazole-4,7-quinone def: "A benzimidazolequinone that has formula C11H12N2O4S2." [] synonym: "5,6-bis[(2-hydroxyethyl)sulfanyl]-1H-benzimidazole-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-bis[(2-hydroxyethyl)thio]benzimidazole-4,7-quinone" RELATED [ChEBI:] synonym: "C11H12N2O4S2" RELATED FORMULA [ChemIDplus:] synonym: "OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4S2/c14-1-3-18-10-8(16)6-7(13-5-12-6)9(17)11(10)19-4-2-15/h5,14-15H,1-4H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=CJVWPQABKJLKAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:672754 "Beilstein Registry Number" xref: ChemIDplus:26558-07-6 "CAS Registry Number" is_a: CHEBI:51578 [Term] id: CHEBI:51581 name: benzimidazole-4,7-quinone def: "A benzimidazolequinone that has formula C7H4N2O2." [] synonym: "4,7-benzimidazolequinone" RELATED [ChEBI:] synonym: "1H-benzimidazole-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,7-Benzimidazoledione" RELATED [ChemIDplus:] synonym: "C7H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1C=CC(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=UVXXFOQQHBSTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7711-39-9 "CAS Registry Number" xref: Beilstein:4484 "Beilstein Registry Number" xref: ChEMBL:244195 "ChEMBL COMPOUND" is_a: CHEBI:51578 [Term] id: CHEBI:51880 name: asterriquinones def: "Compounds containing the asterriquinone skeleton." [] is_a: CHEBI:51879 is_a: CHEBI:36141 [Term] id: CHEBI:51881 name: asterriquinone def: "A member of the asterriquinones that has formula C32H30N2O4." [] synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone" RELATED [ChEBI:] synonym: "C32H30N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C=C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c2cn(c3ccccc23)C(C)(C)C=C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KMHWTYMNRHJTQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60696-52-8 "CAS Registry Number" xref: Beilstein:732850 "Beilstein Registry Number" is_a: CHEBI:51880 [Term] id: CHEBI:51883 name: asterriquinone dimethyl ether def: "An asterriquinone that has formula C34H34N2O4." [] synonym: "2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dimethoxy-1,4-benzoquinone" RELATED [ChEBI:] synonym: "C34H34N2O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(C(=O)C(OC)=C(C1=O)c1cn(c2ccccc12)C(C)(C)C=C)c1cn(c2ccccc12)C(C)(C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFUEPJMSRNLDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:734686 "Beilstein Registry Number" is_a: CHEBI:51880 [Term] id: CHEBI:51884 name: tetrahydroasterriquinone def: "An asterriquinone that has formula C32H34N2O4." [] synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbutan-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H34N2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c2cn(c3ccccc23)C(C)(C)CC)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OXRDUMBQGCRVSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:732697 "Beilstein Registry Number" is_a: CHEBI:51880 [Term] id: CHEBI:15342 name: acenaphthene-1,2-dione alt_id: CHEBI:13702 alt_id: CHEBI:40798 alt_id: CHEBI:2381 alt_id: CHEBI:22155 def: "The 1,2-diketo derivative of acenaphthene." [] synonym: "acenaphthylene-1,2-quinone" RELATED [IUPAC:] synonym: "1,2-acenaphthenequinone" RELATED [ChemIDplus:] synonym: "Aq" RELATED [ChEBI:] synonym: "1,2-acenaphthenedione" RELATED [NIST Chemistry WebBook:] synonym: "acenaphthylenedione" RELATED [ChEBI:] synonym: "1,2-acenaphthylenedione" RELATED [NIST Chemistry WebBook:] synonym: "diketoacenaphthene" RELATED [ChEBI:] synonym: "acenaphthodione" RELATED [ChEBI:] synonym: "acenaphthylene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ACENAPHTHENEQUINONE" RELATED [PDBeChem:] synonym: "1,2-Diketoacenaphthene" RELATED [KEGG COMPOUND:] synonym: "Acenaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "acenaphthene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acenaphthenequinone" RELATED [KEGG COMPOUND:] synonym: "C12H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1c2cccc3cccc(c23)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:879172 "Beilstein Registry Number" xref: PDB:1OAX "PDB" xref: ChemIDplus:82-86-0 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:503250 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:82-86-0 "CAS Registry Number" xref: Gmelin:143091 "Gmelin Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: PDBeChem:ANQ "PDBeChem" xref: KEGG COMPOUND:82-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C02807 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:22154 is_a: CHEBI:36141 relationship: has_role CHEBI:53000 [Term] id: CHEBI:8413 name: primin def: "A 1,4-benzoquinone having a methoxy substituent at the 2-position and an n-pentyl substituent at the 6-position." [] synonym: "2-Methoxy-6-n-pentyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2-methoxy-6-pentyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC1=CC(=O)C=C(OC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLWIMKWZMGJRBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10390 "KEGG COMPOUND" xref: KEGG COMPOUND:15121-94-5 "CAS Registry Number" xref: CiteXplore:15462465 "PubMed citation" xref: Beilstein:1961495 "Beilstein Registry Number" xref: ChEMBL:584893 "ChEMBL COMPOUND" xref: ChemIDplus:15121-94-5 "CAS Registry Number" is_a: CHEBI:36141 relationship: has_role CHEBI:59174 [Term] id: CHEBI:64534 name: terrequinone A def: "A bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2." [] synonym: "2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-34,37H,1,16H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBMHEGGZNWXZRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2009011476 "Patent" xref: CiteXplore:18029206 "PubMed citation" xref: CiteXplore:17291795 "PubMed citation" xref: CiteXplore:17704773 "PubMed citation" xref: CiteXplore:16426969 "PubMed citation" xref: CiteXplore:20132440 "PubMed citation" xref: CiteXplore:18378656 "PubMed citation" xref: ChEMBL:583523 "ChEMBL COMPOUND" xref: CiteXplore:22083274 "PubMed citation" xref: CiteXplore:20219692 "PubMed citation" xref: Reaxys:11308811 "Reaxys Registry Number" xref: CiteXplore:22468035 "PubMed citation" xref: CiteXplore:15620238 "PubMed citation" is_a: CHEBI:51879 is_a: CHEBI:36141 relationship: has_role CHEBI:35610 [Term] id: CHEBI:27406 name: indole-5,6-quinone alt_id: CHEBI:5912 alt_id: CHEBI:24819 def: "An indoledione that has formula C8H5NO2." [] synonym: "1H-indole-5,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-5,6-quinone" EXACT [KEGG COMPOUND:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=c2cc[nH]c2=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05579 "KEGG COMPOUND" is_a: CHEBI:24793 is_a: CHEBI:36141 [Term] id: CHEBI:22489 name: aminoacylquinone is_a: CHEBI:36141 [Term] id: CHEBI:21410 name: L-tryptophyl quinones is_a: CHEBI:22489 [Term] id: CHEBI:21409 name: L-tryptophyl quinone is_a: CHEBI:21410 [Term] id: CHEBI:22729 name: benzoquinones is_a: CHEBI:36141 [Term] id: CHEBI:27651 name: 2,6-Dimethoxybenzoquinone alt_id: CHEBI:19403 alt_id: CHEBI:954 is_a: CHEBI:22729 [Term] id: CHEBI:18400 name: 2-hydroxy-1,4-benzoquinone alt_id: CHEBI:19592 alt_id: CHEBI:14419 alt_id: CHEBI:1112 def: "A benzoquinone that has formula C6H4O3." [] synonym: "2-hydroxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:] synonym: "2-Hydroxy-p-benzoquinone" RELATED [ChemIDplus:] synonym: "Hydroxybenzoquinone" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:] synonym: "C6H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2474-72-8 "CAS Registry Number" xref: ChEBI:c0598 "UM-BBD compID" xref: KEGG COMPOUND:C07103 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58474 is_a: CHEBI:22729 [Term] id: CHEBI:35796 name: 2-prenyl-1,4-benzoquinone alt_id: CHEBI:26252 alt_id: CHEBI:8398 def: "A benzoquinone that has formula C11H12O2." [] synonym: "2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "Prenylbenzoquinone" RELATED [KEGG COMPOUND:] synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJERCKGJJBCWEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:472129 "Beilstein Registry Number" xref: ChEMBL:545465 "ChEMBL COMPOUND" xref: Beilstein:1863833 "Beilstein Registry Number" xref: KEGG COMPOUND:5594-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C10389 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:22729 [Term] id: CHEBI:39439 name: benzoquinone synonym: "Benzochinon" RELATED [ChEBI:] synonym: "cyclohexadienedione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22729 [Term] id: CHEBI:17253 name: 1,2-benzoquinone alt_id: CHEBI:484 alt_id: CHEBI:11139 alt_id: CHEBI:18863 def: "A benzoquinone that has formula C6H4O2." [] synonym: "o-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "o-quinone" RELATED [ChemIDplus:] synonym: "3,5-cyclohexadiene-1,2-dione" RELATED [NIST Chemistry WebBook:] synonym: "2-benzoquinone" RELATED [ChemIDplus:] synonym: "cyclohexa-3,5-diene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Benzoquinone" EXACT [KEGG COMPOUND:] synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOAHJDHKFWSLKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:583-63-1 "CAS Registry Number" xref: NIST Chemistry WebBook:583-63-1 "CAS Registry Number" xref: Wikipedia:1\,2-Benzoquinone "Wikipedia" xref: ChemIDplus:2038185 "Beilstein Registry Number" xref: Gmelin:26767 "Gmelin Registry Number" xref: KEGG COMPOUND:C02351 "KEGG COMPOUND" is_a: CHEBI:39439 [Term] id: CHEBI:55409 name: 6-iminocyclohexa-2,4-dienone def: "The monoimine of 1,2-benzoquinone." [] synonym: "1,2-Benzoquinone monoimine" RELATED [KEGG COMPOUND:] synonym: "6-iminocyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO" RELATED FORMULA [ChEBI:] synonym: "N=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=PEARLFKWERPXDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1923648 "Beilstein Registry Number" xref: KEGG COMPOUND:C17500 "KEGG COMPOUND" is_a: CHEBI:50193 relationship: has_functional_parent CHEBI:17253 [Term] id: CHEBI:16509 name: 1,4-benzoquinone alt_id: CHEBI:49820 alt_id: CHEBI:15009 alt_id: CHEBI:12837 alt_id: CHEBI:18927 alt_id: CHEBI:8730 def: "Aromatic compound comprising benzene core carrying two ketone substituents para to each other." [] synonym: "p-Chinon" RELATED [NIST Chemistry WebBook:] synonym: "benzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "benzoquinone" RELATED [ChemIDplus:] synonym: "1,4-Benzochinon" RELATED [ChEBI:] synonym: "cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinone" RELATED [KEGG COMPOUND:] synonym: "2,5-Cyclohexadiene-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "p-Benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:773967 "Beilstein Registry Number" xref: Reaxys:773967 "Reaxys Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: ChEMBL:103765 "ChEMBL COMPOUND" xref: Gmelin:2741 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-51-4 "CAS Registry Number" xref: Wikipedia:1\,4-Benzoquinone "Wikipedia" xref: CiteXplore:11304127 "PubMed citation" xref: PDBeChem:PLQ "PDBeChem" xref: UM-BBD:c0261 "UM-BBD compID" xref: ChemIDplus:106-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C00472 "KEGG COMPOUND" xref: KEGG COMPOUND:106-51-4 "CAS Registry Number" is_a: CHEBI:39439 [Term] id: CHEBI:36703 name: tetrachloro-1,4-benzoquinone def: "A member of the lcass of benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines." [] synonym: "tetrachlorobenzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-p-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chloranil" RELATED [NIST Chemistry WebBook:] synonym: "tetrachloro-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-Tetrachlor-1,4-benzochinon" RELATED [ChEBI:] synonym: "tetrachloroparabenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "tetrachloro-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorobenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "chloranil" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11" RELATED InChI [ChEBI:] synonym: "InChIKey=UGNWTBMOAKPKBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:393006 "Beilstein Registry Number" xref: ChEMBL:420990 "ChEMBL COMPOUND" xref: Gmelin:50924 "Gmelin Registry Number" xref: CiteXplore:19408893 "PubMed citation" xref: CiteXplore:11864786 "PubMed citation" xref: ChemIDplus:118-75-2 "CAS Registry Number" xref: NIST Chemistry WebBook:118-75-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:36683 is_a: CHEBI:22729 relationship: has_role CHEBI:25212 [Term] id: CHEBI:42023 name: duroquinone alt_id: CHEBI:42021 alt_id: CHEBI:36789 def: "A member of the class of benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups." [] synonym: "DUROQUINONE" EXACT [PDBeChem:] synonym: "2,3,5,6-tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethyl-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WAMKWBHYPYBEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1909128 "Reaxys Registry Number" xref: ChEMBL:351256 "ChEMBL COMPOUND" xref: PDBeChem:DQN "PDBeChem" xref: ChemIDplus:527-17-3 "CAS Registry Number" xref: Gmelin:279610 "Gmelin Registry Number" xref: NIST Chemistry WebBook:527-17-3 "CAS Registry Number" xref: Beilstein:1909128 "Beilstein Registry Number" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:46691 name: 2,3-dihydroxy-5-methyl-1,4-benzoquinone def: "A benzoquinone that has formula C7H6O4." [] synonym: "2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)C(O)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUPLFIFGNDSGBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2254950 "Beilstein Registry Number" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:16389 name: ubiquinones alt_id: CHEBI:27186 alt_id: CHEBI:15279 alt_id: CHEBI:9852 def: "Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants." [] synonym: "coenzymes Q" RELATED [ChEBI:] synonym: "Koenzym Q" RELATED [ChEBI:] synonym: "Coenzym Q" RELATED [ChEBI:] synonym: "a ubiquinone" RELATED [UniProt:] synonym: "Ubiquinones" EXACT [ChemIDplus:] synonym: "Ubichinon" RELATED [ChEBI:] synonym: "mitochondrial ubiquinones" RELATED [ChEBI:] synonym: "mitochondrial ubiquinone" RELATED [ChEBI:] synonym: "coenzyme Q" RELATED [ChEBI:] synonym: "mitoquinones" RELATED [ChEBI:] synonym: "Coenzyme Q" RELATED [KEGG COMPOUND:] synonym: "Q" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone" RELATED [KEGG COMPOUND:] synonym: "CoQ" RELATED [KEGG COMPOUND:] synonym: "C14H18O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:798944 "ChEMBL COMPOUND" xref: CiteXplore:15788391 "PubMed citation" xref: ChemIDplus:1339-63-5 "CAS Registry Number" xref: CiteXplore:7599208 "PubMed citation" xref: KEGG COMPOUND:C00399 "KEGG COMPOUND" xref: KEGG COMPOUND:1339-63-5 "CAS Registry Number" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:46691 [Term] id: CHEBI:46234 name: ubiquinone-1 alt_id: CHEBI:46231 alt_id: CHEBI:39438 def: "A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit." [] synonym: "UBIQUINONE-1" EXACT [PDBeChem:] synonym: "ubiquinone Q1" RELATED [ChemIDplus:] synonym: "CoQ1" RELATED [ChemIDplus:] synonym: "coenzyme Q1" RELATED [ChemIDplus:] synonym: "coenzyme Q5" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone" RELATED [PDBeChem:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "C14H18O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16499885 "PubMed citation" xref: PDBeChem:UQ1 "PDBeChem" xref: Beilstein:1883774 "Beilstein Registry Number" xref: ChemIDplus:727-81-1 "CAS Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:46372 name: ubiquinone-2 def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of two isoprenoid units." [] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "UBIQUINONE-2" EXACT [PDBeChem:] synonym: "C19H26O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=SQQWBSBBCSFQGC-JLHYYAGUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15905035 "PubMed citation" xref: PDBeChem:UQ2 "PDBeChem" xref: ChemIDplus:606-06-4 "CAS Registry Number" xref: Beilstein:2059805 "Beilstein Registry Number" xref: CiteXplore:13744475 "PubMed citation" is_a: CHEBI:16389 [Term] id: CHEBI:27906 name: ubiquinone-0 alt_id: CHEBI:9853 alt_id: CHEBI:27184 def: "A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds." [] synonym: "2,3-dimethoxy-5-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "coenzyme Q0" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5,6-dimethoxybenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "CoQ0" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "ubiquinone 0" RELATED [ChemIDplus:] synonym: "Q0" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-4,5-dimethoxy-p-quinone" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "Ubiquinone-0" EXACT [KEGG COMPOUND:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIXPTCZPFCVOQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1267798 "ChEMBL COMPOUND" xref: Gmelin:281282 "Gmelin Registry Number" xref: Beilstein:1640422 "Beilstein Registry Number" xref: CiteXplore:9413934 "PubMed citation" xref: ChemIDplus:605-94-7 "CAS Registry Number" xref: CiteXplore:18830129 "PubMed citation" xref: CiteXplore:11748217 "PubMed citation" xref: KEGG COMPOUND:C05251 "KEGG COMPOUND" xref: NIST Chemistry WebBook:605-94-7 "CAS Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:46331 name: ubiquinone-5 alt_id: CHEBI:27183 alt_id: CHEBI:46329 def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of five isoprenoid units." [] synonym: "2,3-dimethoxy-5-methyl-6-pentaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "ubiquinone 25" RELATED [ChEBI:] synonym: "CoQ5" RELATED [ChEBI:] synonym: "coenzyme Q5" RELATED [ChEBI:] synonym: "coenzyme q5" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19-pentamethyl-2,6,10,14,18-eicosapentaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "ubiquinone 5" RELATED [ChemIDplus:] synonym: "2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE" RELATED [PDBeChem:] synonym: "C34H50O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=NYFAQDMDAFCWPU-UVCHAVPFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2989007 "PubMed citation" xref: CiteXplore:5337718 "PubMed citation" xref: Beilstein:2315703 "Beilstein Registry Number" xref: ChemIDplus:4370-61-0 "CAS Registry Number" xref: PDBeChem:UQ5 "PDBeChem" is_a: CHEBI:16389 [Term] id: CHEBI:18238 name: 3-demethylubiquinone-9 alt_id: CHEBI:11784 alt_id: CHEBI:20002 alt_id: CHEBI:1491 def: "An ubiquinone that has formula C53H80O4." [] synonym: "2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Demethylubiquinone-9" EXACT [KEGG COMPOUND:] synonym: "C53H80O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2688842 "Beilstein Registry Number" xref: KEGG COMPOUND:C03226 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58417 is_a: CHEBI:16389 [Term] id: CHEBI:52971 name: ubiquinone-6 def: "A ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2." [] synonym: "CoQ6" RELATED [ChemIDplus:] synonym: "Coenzyme Qq6" RELATED [ChemIDplus:] synonym: "Ubiquinone Q6" RELATED [KEGG COMPOUND:] synonym: "2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "Ubiquinone 30" RELATED [ChemIDplus:] synonym: "Coenzyme Q6" RELATED [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "Ubiquinone 6" RELATED [ChemIDplus:] synonym: "C39H58O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXNFPEOUKFOTKY-LPHQIWJTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:13835567 "PubMed citation" xref: Beilstein:2031729 "Beilstein Registry Number" xref: Beilstein:2514001 "Beilstein Registry Number" xref: ChemIDplus:1065-31-2 "CAS Registry Number" xref: KEGG COMPOUND:1065-31-2 "CAS Registry Number" xref: ChEBI:LMPR02010002 "LIPID MAPS instance" xref: CiteXplore:6296069 "PubMed citation" xref: KEGG COMPOUND:C17568 "KEGG COMPOUND" is_a: CHEBI:16389 [Term] id: CHEBI:46448 name: ubiquinone-7 def: "A compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units." [] synonym: "ubiquinone 7" RELATED [ChemIDplus:] synonym: "coenzyme Q7" RELATED [ChemIDplus:] synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-heptaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "ubiquinone 35" RELATED [ChemIDplus:] synonym: "CoQ7" RELATED [ChemIDplus:] synonym: "UBIQUINONE-7" EXACT [PDBeChem:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ubiquinone Q7" RELATED [ChemIDplus:] synonym: "C44H66O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=DBESHHFMIFSNRV-RJYQSXAYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:303-95-7 "CAS Registry Number" xref: PDBeChem:UQ7 "PDBeChem" xref: CiteXplore:1088635 "PubMed citation" xref: CiteXplore:4660317 "PubMed citation" xref: CiteXplore:5543662 "PubMed citation" xref: ChemIDplus:2406878 "Beilstein Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:18160 name: ubiquinone-9 alt_id: CHEBI:9855 alt_id: CHEBI:15280 alt_id: CHEBI:27185 def: "An ubiquinone that has formula C54H82O4." [] synonym: "CoQ9" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme Q9" RELATED [ChemIDplus:] synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "Ubiquinone-45" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone-9" EXACT [KEGG COMPOUND:] synonym: "C54H82O4" RELATED FORMULA [ChEBI:] synonym: "C54H82O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+" RELATED InChI [ChEBI:] synonym: "InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1900081 "Beilstein Registry Number" xref: LIPID MAPS:LMPR02010004 "LIPID MAPS instance" xref: KEGG COMPOUND:303-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01967 "KEGG COMPOUND" xref: ChemIDplus:303-97-9 "CAS Registry Number" relationship: has_role CHEBI:22586 is_a: CHEBI:16389 [Term] id: CHEBI:46245 name: coenzyme Q10 alt_id: CHEBI:9854 alt_id: CHEBI:46241 def: "A ubiquinone having a side chain of 10 isoprenoid units. In the naturally-occurring isomer, all isoprenyl double bonds are in the E- configuration." [] synonym: "CoQ" RELATED [ChEBI:] synonym: "CoQ10" RELATED [ChEBI:] synonym: "ubiquinone" RELATED [ChEBI:] synonym: "Q" RELATED [ChEBI:] synonym: "Q10" RELATED [ChEBI:] synonym: "all-trans-ubiquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ubiquinone 50" RELATED [ChemIDplus:] synonym: "coenzyme Q10" EXACT [ChemIDplus:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "Ubiquinone-10" RELATED [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "Adelir" RELATED [KEGG DRUG:] synonym: "2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "Ubidecarenone" RELATED [KEGG COMPOUND:] synonym: "Q 199" RELATED [ChemIDplus:] synonym: "UBIQUINONE-10" RELATED [PDBeChem:] synonym: "C59H90O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR02010001 "LIPID MAPS instance" xref: CiteXplore:20367194 "PubMed citation" xref: Reaxys:1900141 "Reaxys Registry Number" xref: CiteXplore:7599208 "PubMed citation" xref: CiteXplore:7718355 "PubMed citation" xref: CiteXplore:17605305 "PubMed citation" xref: ChEMBL:602152 "ChEMBL COMPOUND" xref: CiteXplore:18787645 "PubMed citation" xref: CiteXplore:13445756 "PubMed citation" xref: CiteXplore:18843432 "PubMed citation" xref: ChemIDplus:303-98-0 "CAS Registry Number" xref: KEGG COMPOUND:303-98-0 "CAS Registry Number" xref: KEGG DRUG:D01065 "KEGG DRUG" xref: Beilstein:1900141 "Beilstein Registry Number" xref: KEGG COMPOUND:C11378 "KEGG COMPOUND" xref: PDBeChem:U10 "PDBeChem" is_a: CHEBI:16389 relationship: has_role CHEBI:22586 [Term] id: CHEBI:46240 name: (2Z,10Z,26Z)-ubiquinone def: "A geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation." [] synonym: "2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16637225 "PubMed citation" is_a: CHEBI:16389 [Term] id: CHEBI:61683 name: ubiquinone-8 def: "A ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units." [] synonym: "Ubiquinone 8" RELATED [ChemIDplus:] synonym: "ubiquinone-8" EXACT [UniProt:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "COQ8" RELATED [ChemIDplus:] synonym: "Coenzyme-Q8" RELATED [SUBMITTER:] synonym: "coenzyme-Q8" RELATED [ChEBI:] synonym: "ubiquinone(8)" RELATED [ChEBI:] synonym: "Coenzyme Q8" RELATED [ChemIDplus:] synonym: "C49H74O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+" RELATED InChI [ChEBI:] synonym: "InChIKey=ICFIZJQGJAJRSU-SGHXUWJISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2394-68-5 "CAS Registry Number" xref: SUBMITTER:UBIQUINONE-8 "MetaCyc" is_a: CHEBI:16389 relationship: has_role CHEBI:59163 [Term] id: CHEBI:52020 name: 6-decylubiquinone def: "A benzoquinone that has formula C19H30O4." [] synonym: "6-Decylubiquinone" EXACT [KEGG COMPOUND:] synonym: "2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dmdb" RELATED [ChemIDplus:] synonym: "Decyl-ubiquinone" RELATED [ChemIDplus:] synonym: "Decylubiquinone" RELATED [KEGG COMPOUND:] synonym: "C19H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMEGFMNVSYVVOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5070396 "Beilstein Registry Number" xref: ChEMBL:465630 "ChEMBL COMPOUND" xref: ChemIDplus:55486-00-5 "CAS Registry Number" xref: SUBMITTER:C15494 "KEGG COMPOUND" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:46691 relationship: is_tautomer_of CHEBI:52021 [Term] id: CHEBI:50192 name: 1,4-benzoquinone imine def: "A quinone imine that has formula C6H5NO." [] synonym: "4-iminocyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Benzoquinone imine" RELATED [ChemIDplus:] synonym: "p-benzoquinone monoimine" RELATED [IUPAC:] synonym: "1,4-Benzoquinoneimine" RELATED BRAND_NAME [ChemIDplus:] synonym: "C6H5NO" RELATED FORMULA [ChemIDplus:] synonym: "N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WELKBINNNXKQQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3009-34-5 "CAS Registry Number" xref: Beilstein:1851461 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:50193 [Term] id: CHEBI:29132 name: N-acetyl-1,4-benzoquinone imine def: "A ketoimine that has formula C8H7NO2." [] synonym: "Acetimidoquinone" RELATED [ChemIDplus:] synonym: "N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-p-benzoquinone imine" RELATED [ChemIDplus:] synonym: "4-Acetylimino-2,5-cyclohexadien-1-one" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-benzoquinoneimine" RELATED [ChemIDplus:] synonym: "C8H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=URNSECGXFRDEDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:145753 "ChEMBL COMPOUND" xref: ChemIDplus:50700-49-7 "CAS Registry Number" xref: Beilstein:2435621 "Beilstein Registry Number" is_a: CHEBI:50193 relationship: has_functional_parent CHEBI:50192 is_a: CHEBI:55378 [Term] id: CHEBI:27451 name: N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine alt_id: CHEBI:947 alt_id: CHEBI:19396 def: "1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom." [] synonym: "4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWADIKARMIWNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2217210 "Beilstein Registry Number" xref: ChEMBL:429449 "ChEMBL COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:50192 relationship: has_functional_parent CHEBI:50428 is_a: CHEBI:50193 [Term] id: CHEBI:28423 name: 6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1234 alt_id: CHEBI:19730 def: "A derivative of 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones." [] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C47H70O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFTBILPWMUSGIN-MYCGWMCTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4572721 "PubMed citation" xref: KEGG COMPOUND:C05813 "KEGG COMPOUND" is_a: CHEBI:35795 is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:19363 name: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone def: "A benzoquinone that has formula C10H10N2O2." [] synonym: "2,5-diaziridinyl-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bisethyleneiminebenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,5-bis(aziridino)benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(aziridino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis-ethyleniminobenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus:] synonym: "ethylenimine quinone" RELATED [ChemIDplus:] synonym: "2,5-bis(1-aziridynyl)benzoquinone" RELATED [ChemIDplus:] synonym: "TW 13" RELATED [ChemIDplus:] synonym: "2,5-bis(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-di(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-Bisaethyleniminobenzochinon-1,4" RELATED [ChEBI:] synonym: "2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=C(N2CC2)C(=O)C=C1N1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCWJMKCTHJPXJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:169182 "Beilstein Registry Number" xref: ChEMBL:215692 "ChEMBL COMPOUND" xref: ChemIDplus:526-62-5 "CAS Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:22729 is_a: CHEBI:36820 [Term] id: CHEBI:19371 name: dibromothymoquinone def: "A benzoquinone that has formula C10H10Br2O2." [] synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone" RELATED [IUPAC:] synonym: "2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dibromo-3-isopropyl-6-methylbenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione" RELATED [IUPAC:] synonym: "DBMIB" RELATED [ChEBI:] synonym: "C10H10Br2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GHHZELQYJPWSMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29096-93-3 "CAS Registry Number" xref: Beilstein:2265154 "Beilstein Registry Number" relationship: has_role CHEBI:23529 is_a: CHEBI:22729 [Term] id: CHEBI:61117 name: sorgoleone def: "A member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group." [] synonym: "2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone" RELATED [ChEBI:] synonym: "2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone" RELATED [ChEBI:] synonym: "C22H30O4" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C(O)=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=FGWRUVXUQWGLOX-AFJQJTPPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17998204 "PubMed citation" xref: ChEMBL:544503 "ChEMBL COMPOUND" xref: CiteXplore:20385394 "PubMed citation" is_a: CHEBI:22729 relationship: is_conjugate_acid_of CHEBI:61098 [Term] id: CHEBI:5292 name: geldanamycin alt_id: CHEBI:42670 def: "A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. it is an ansamycin antibiotic and thus shows antimicrobial activity against many gram-positive and some gram-negative bacteria." [] synonym: "Geldanamycin" EXACT [KEGG COMPOUND:] synonym: "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "GELDANAMYCIN" EXACT [PDBeChem:] synonym: "C29H40N2O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTQAWLPCGQOSGP-KSRBKZBZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22277058 "PubMed citation" xref: CiteXplore:22138446 "PubMed citation" xref: CiteXplore:21983172 "PubMed citation" xref: CiteXplore:22361388 "PubMed citation" xref: CiteXplore:22215907 "PubMed citation" xref: KEGG COMPOUND:C11222 "KEGG COMPOUND" xref: ChemIDplus:30562-34-6 "CAS Registry Number" xref: CiteXplore:22136518 "PubMed citation" xref: CiteXplore:21985437 "PubMed citation" xref: CiteXplore:22050565 "PubMed citation" xref: ChEMBL:125906 "ChEMBL COMPOUND" xref: Wikipedia:Geldanamycin "Wikipedia" xref: PDBeChem:GDM "PDBeChem" is_a: CHEBI:24995 is_a: CHEBI:22729 is_a: CHEBI:51026 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:64152 relationship: has_role CHEBI:63962 [Term] id: CHEBI:16852 name: L-dopaquinone alt_id: CHEBI:23887 alt_id: CHEBI:4699 alt_id: CHEBI:14204 def: "A quinone that has formula C9H9NO4." [] synonym: "(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUBMB:] synonym: "L-dopaquinone" EXACT [IUBMB:] synonym: "3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "DOPAquinone" RELATED [ChEBI:] synonym: "Dopaquinone" RELATED [KEGG COMPOUND:] synonym: "C9H9NO4" RELATED FORMULA [ChEBI:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4430-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C00822 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:57924 is_a: CHEBI:36141 [Term] id: CHEBI:25099 name: m-quinone is_a: CHEBI:36141 [Term] id: CHEBI:25481 name: naphthoquinone is_a: CHEBI:36141 [Term] id: CHEBI:28160 name: 2-chloro-1,4-naphthoquinone alt_id: CHEBI:19498 alt_id: CHEBI:1038 def: "A naphthoquinone that has formula C10H5ClO2." [] synonym: "2-chloronaphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-chloronaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-1,4-naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "C10H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTJHVLTAJTPBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1010-60-2 "CAS Registry Number" xref: ChEMBL:370770 "ChEMBL COMPOUND" xref: ChemIDplus:1010-60-2 "CAS Registry Number" xref: ChemIDplus:1867045 "Beilstein Registry Number" xref: KEGG COMPOUND:1010-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C03753 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:25481 [Term] id: CHEBI:28849 name: Naphthazarin alt_id: CHEBI:7474 alt_id: CHEBI:20521 is_a: CHEBI:25481 [Term] id: CHEBI:15794 name: juglone alt_id: CHEBI:12130 alt_id: CHEBI:2062 alt_id: CHEBI:20574 def: "A naphthoquinone that has formula C10H6O3." [] synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "Juglone" EXACT [KEGG COMPOUND:] synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)C=CC(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:481-39-0 "CAS Registry Number" xref: Beilstein:1909764 "Beilstein Registry Number" xref: Gmelin:219094 "Gmelin Registry Number" xref: NIST Chemistry WebBook:481-39-0 "CAS Registry Number" xref: ChEMBL:164331 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03840 "KEGG COMPOUND" xref: KEGG COMPOUND:481-39-0 "CAS Registry Number" is_a: CHEBI:25481 [Term] id: CHEBI:26127 name: phytylnaphthoquinone is_a: CHEBI:25481 [Term] id: CHEBI:15759 name: 2,3-epoxyphylloquinone alt_id: CHEBI:892 alt_id: CHEBI:19326 alt_id: CHEBI:11432 alt_id: CHEBI:11431 def: "A phytylnaphthoquinone that has formula C31H46O3." [] synonym: "7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Epoxyphylloquinone" EXACT [KEGG COMPOUND:] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUTXFBIHPWIDJQ-HBDFACPTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01303 "KEGG COMPOUND" is_a: CHEBI:26127 [Term] id: CHEBI:28844 name: 2-Hydroxy-vitamin K alt_id: CHEBI:1143 alt_id: CHEBI:20059 is_a: CHEBI:26127 [Term] id: CHEBI:26106 name: phylloquinones is_a: CHEBI:26127 [Term] id: CHEBI:18298 name: 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone alt_id: CHEBI:1534 alt_id: CHEBI:20035 alt_id: CHEBI:11803 def: "A phylloquinone that has formula C31H48O3." [] synonym: "2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-vitamin K" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C31H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1(O)C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOJSROHRRKVBFW-MNBFGQJISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02785 "KEGG COMPOUND" is_a: CHEBI:26106 [Term] id: CHEBI:18067 name: phylloquinone alt_id: CHEBI:14833 alt_id: CHEBI:11611 alt_id: CHEBI:45148 alt_id: CHEBI:26105 alt_id: CHEBI:8181 def: "A phytylnaphthoquinone that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." [] synonym: "3-Phytylmenadione" RELATED [ChemIDplus:] synonym: "Phytonadionum" RELATED [ChemIDplus:] synonym: "alpha-phylloquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "Phyllochinonum" RELATED [ChemIDplus:] synonym: "phytomenadionum" RELATED INN [ChemIDplus:] synonym: "trans-Phylloquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Phyllochinon" RELATED [ChemIDplus:] synonym: "Phytylmenadione" RELATED [ChemIDplus:] synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "fitomenadiona" RELATED INN [ChemIDplus:] synonym: "Phytomenadione" RELATED [ChemIDplus:] synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [ChemIDplus:] synonym: "PHYLLOQUINONE" EXACT [PDBeChem:] synonym: "Phylloquinone" EXACT [KEGG COMPOUND:] synonym: "Vitamin K1" RELATED [KEGG COMPOUND:] synonym: "Phytonadione" RELATED [KEGG COMPOUND:] synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C31H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Phytonadione "Wikipedia" xref: CiteXplore:11003724 "PubMed citation" xref: ChEMBL:541571 "ChEMBL COMPOUND" xref: HMDB:HMDB03555 "HMDB" xref: CiteXplore:19588895 "PubMed citation" xref: Reaxys:2568816 "Reaxys Registry Number" xref: CiteXplore:15686525 "PubMed citation" xref: NIST Chemistry WebBook:84-80-0 "CAS Registry Number" xref: CiteXplore:19996170 "PubMed citation" xref: CiteXplore:21169510 "PubMed citation" xref: CiteXplore:21645693 "PubMed citation" xref: ChemIDplus:84-80-0 "CAS Registry Number" xref: CiteXplore:21914559 "PubMed citation" xref: CiteXplore:21844348 "PubMed citation" xref: PDBeChem:PQN "PDBeChem" xref: KEGG COMPOUND:C02059 "KEGG COMPOUND" xref: KEGG COMPOUND:84-80-0 "CAS Registry Number" relationship: has_role CHEBI:33229 relationship: has_role CHEBI:23357 is_a: CHEBI:26106 [Term] id: CHEBI:28384 name: vitamin K alt_id: CHEBI:27307 alt_id: CHEBI:27301 alt_id: CHEBI:10009 def: "A fat-soluble vitamin required for the synthesis of prothrombin and certain other blood coagulation factors." [] synonym: "vitamine K" RELATED [ChEBI:] synonym: "Vitamin K" EXACT [KEGG COMPOUND:] synonym: "C11H7O2R" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:12001-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C01628 "KEGG COMPOUND" xref: KEGG COMPOUND:12001-79-5 "CAS Registry Number" relationship: has_part CHEBI:18067 relationship: has_part CHEBI:16374 relationship: has_part CHEBI:28869 relationship: has_role CHEBI:24020 is_a: CHEBI:25481 [Term] id: CHEBI:31087 name: 2-phytyl-1,4-naphthoquinone def: "A phylloquinone that consists of 1,4-naphthoquinone bearing a phytyl group at position 2." [] synonym: "2-Phytyl-1,4-naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "Demethylphylloquinone" RELATED [KEGG COMPOUND:] synonym: "2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDYIPZFWVJJQJF-KQPZCCJBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13309 "KEGG COMPOUND" xref: Reaxys:3159719 "Reaxys Registry Number" is_a: CHEBI:26106 [Term] id: CHEBI:27012 name: tocopherolquinone is_a: CHEBI:26127 [Term] id: CHEBI:27016 name: tocotrienolquinone is_a: CHEBI:26127 [Term] id: CHEBI:26254 name: prenylnaphthoquinone is_a: CHEBI:25481 [Term] id: CHEBI:25185 name: menaquinones is_a: CHEBI:26254 [Term] id: CHEBI:16374 name: menaquinone alt_id: CHEBI:6749 alt_id: CHEBI:14582 alt_id: CHEBI:25184 is_a: CHEBI:25185 [Term] id: CHEBI:44027 name: menaquinone-8 def: "A menaquinone whose side-chain contains 8 isoprene units in an all-trans-configutation." [] synonym: "vitamin K2(40)" RELATED [ChemIDplus:] synonym: "MK 8" RELATED [ChemIDplus:] synonym: "menaquinone 8" RELATED [ChEBI:] synonym: "(all-E)-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "vitamin MK 8" RELATED [ChemIDplus:] synonym: "2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "menaquinone-8" EXACT [UniProt:] synonym: "menaquinone MK8" RELATED [ChemIDplus:] synonym: "C51H72O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKDFTDVRVLXFY-WQWYCSGDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2514221 "Reaxys Registry Number" xref: PDBeChem:MQ8 "PDBeChem" xref: Reaxys:1899230 "Reaxys Registry Number" xref: MetaCyc:CPD-9728 "MetaCyc" xref: ChemIDplus:523-38-6 "CAS Registry Number" is_a: CHEBI:16374 [Term] id: CHEBI:44245 name: menaquinone-7 def: "A menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation." [] synonym: "MENAQUINONE-7" EXACT [PDBeChem:] synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "menaquinone 7" RELATED [ChEBI:] synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "vitamin K2(35)" RELATED [ChemIDplus:] synonym: "MK-7" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H64O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=RAKQPZMEYJZGPI-LJWNYQGCSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MQ7 "PDBeChem" xref: ChemIDplus:2124-57-4 "CAS Registry Number" xref: Reaxys:2343160 "Reaxys Registry Number" xref: Beilstein:2343160 "Beilstein Registry Number" is_a: CHEBI:16374 [Term] id: CHEBI:44147 name: MENAQUINONE-9 is_a: CHEBI:16374 [Term] id: CHEBI:28869 name: menadione alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 def: "A naphthoquinone having a methyl substituent at the 2-position." [] synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus:] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "MENADIONE" EXACT [PDBeChem:] synonym: "2-Methyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "Menadione" EXACT [KEGG COMPOUND:] synonym: "Vitamin K3" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-27-5 "CAS Registry Number" xref: Wikipedia:Menadione "Wikipedia" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:119344 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:58-27-5 "CAS Registry Number" xref: PDBeChem:VK3 "PDBeChem" xref: KEGG COMPOUND:58-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C05377 "KEGG COMPOUND" is_a: CHEBI:25481 [Term] id: CHEBI:44401 name: lawsone alt_id: CHEBI:44399 alt_id: CHEBI:6395 def: "1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis." [] synonym: "Henna" RELATED [ChemIDplus:] synonym: "2-HYDROXYNAPHTHOQUINONE" RELATED [PDBeChem:] synonym: "2-hydroxy-1,4-naphthoquinone" RELATED [IUPAC:] synonym: "2-hydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,4-naphthalenedione" RELATED [NIST Chemistry WebBook:] synonym: "Lawsone" EXACT [KEGG COMPOUND:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSFWPUWCSPOLJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:506656 "ChEMBL COMPOUND" xref: PDBeChem:NQ "PDBeChem" xref: NIST Chemistry WebBook:83-72-7 "CAS Registry Number" xref: ChemIDplus:1565260 "Beilstein Registry Number" xref: KEGG COMPOUND:83-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C10368 "KEGG COMPOUND" xref: Gmelin:4828 "Gmelin Registry Number" xref: ChemIDplus:83-72-7 "CAS Registry Number" is_a: CHEBI:25481 relationship: has_role CHEBI:50267 relationship: has_role CHEBI:35718 [Term] id: CHEBI:42646 name: flaviolin def: "A naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions." [] synonym: "2,5,7-trihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5,7-trihydroxynaphthalene-1,2-dione" RELATED [IUBMB:] synonym: "FLAVIOLIN" EXACT [PDBeChem:] synonym: "C10H6O5" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FLV "PDBeChem" xref: ChemIDplus:479-05-0 "CAS Registry Number" xref: Beilstein:2051866 "Beilstein Registry Number" is_a: CHEBI:25481 relationship: is_conjugate_acid_of CHEBI:58696 [Term] id: CHEBI:51836 name: 3,3'-biflaviolin def: "A ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage." [] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone" RELATED [IUBMB:] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone" RELATED [IUPAC:] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H10O10" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6015968 "Beilstein Registry Number" is_a: CHEBI:36820 relationship: has_functional_parent CHEBI:42646 relationship: is_conjugate_acid_of CHEBI:58871 [Term] id: CHEBI:51837 name: 3,8'-biflaviolin def: "A ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage." [] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthyl-1',4',5,8-tetrone" RELATED [IUPAC:] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetraone" RELATED [IUBMB:] synonym: "C20H10O10" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36820 relationship: has_functional_parent CHEBI:42646 relationship: is_conjugate_acid_of CHEBI:58872 [Term] id: CHEBI:575568 name: atovaquone alt_id: CHEBI:2912 def: "A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "atovaquone" RELATED INN [KEGG DRUG:] synonym: "2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-" RELATED InChI [ChEBI:] synonym: "InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Atovaquone "Wikipedia" xref: Patent:US5053432 "Patent" xref: Beilstein:8076827 "Beilstein Registry Number" xref: DrugBank:95233-18-4 "CAS Registry Number" xref: KEGG DRUG:95233-18-4 "CAS Registry Number" xref: Patent:EP123238 "Patent" xref: KEGG DRUG:D00236 "KEGG DRUG" xref: DrugBank:DB01117 "DrugBank" xref: ChemIDplus:95233-18-4 "CAS Registry Number" is_a: CHEBI:36683 is_a: CHEBI:25481 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:35718 [Term] id: CHEBI:25622 name: o-quinone is_a: CHEBI:36141 [Term] id: CHEBI:25830 name: p-quinone is_a: CHEBI:36141 [Term] id: CHEBI:26255 name: polyprenylquinone def: "A quinone compound having a polyprenyl substituent attached at an undefined position of the quinone ring." [] synonym: "polyprenylquinones" RELATED [ChEBI:] is_a: CHEBI:36141 [Term] id: CHEBI:35795 name: polyprenylbenzoquinone is_a: CHEBI:26255 [Term] id: CHEBI:28753 name: 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone alt_id: CHEBI:1105 alt_id: CHEBI:19588 def: "A polyprenylbenzoquinone that has formula C38H56O4." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBJTTYNKXYYKL-HGJBZHBGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05805 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:28711 name: 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone alt_id: CHEBI:19589 alt_id: CHEBI:1106 def: "A polyprenylbenzoquinone that has formula C38H56O3." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C38H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=RLVSEUWSBSQQOE-NSUIJKAQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2493053 "Beilstein Registry Number" xref: KEGG COMPOUND:C05804 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:27752 name: 2-hexaprenyl-6-methoxy-1,4-benzoquinone alt_id: CHEBI:19590 alt_id: CHEBI:1108 def: "A polyprenylbenzoquinone that has formula C37H54O3." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-6-methoxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:] synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05803 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:27688 name: 5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1231 alt_id: CHEBI:19728 def: "A polyprenylbenzoquinone that has formula C48H72O4." [] synonym: "2-hydroxy-6-methyl-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=JCTZZCUQMAEFJG-WDXILIIOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05815 "KEGG COMPOUND" is_a: CHEBI:35795 relationship: is_tautomer_of CHEBI:61705 [Term] id: CHEBI:28636 name: 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1232 alt_id: CHEBI:19729 def: "A polyprenylbenzoquinone that has formula C48H72O3." [] synonym: "2-methyl-5-methoxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=FLYBTLROCQBHMR-KFSSTAEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05814 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:28615 name: geranylbenzoquinone alt_id: CHEBI:5333 alt_id: CHEBI:24225 is_a: CHEBI:35795 [Term] id: CHEBI:17757 name: plastoquinone alt_id: CHEBI:8262 alt_id: CHEBI:26163 alt_id: CHEBI:14845 def: "A polyprenylbenzoquinone that is 2,3-dimethylbenzoquinone with a polyprenyl side chain at position 5. There are several naturally-occurring plastoquinones with side chains of different length (containing between 6 and 9 isoprene units)." [] synonym: "Plastoquinone" EXACT [KEGG COMPOUND:] synonym: "2,3-dimethylpolyprenylbenzoquinones" RELATED [ChEBI:] synonym: "C8H8O2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VBFJJMPOYIKNHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02061 "KEGG COMPOUND" xref: KEGG COMPOUND:112055-76-2 "CAS Registry Number" is_a: CHEBI:35795 [Term] id: CHEBI:28377 name: plastoquinone-9 alt_id: CHEBI:8263 alt_id: CHEBI:26162 def: "A plastoquinone in which the number of isoprene units in the side chain is 9." [] synonym: "Kofler's quinone" RELATED [ChEBI:] synonym: "2,3-dimethyl-5-(solanesyl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "plastoquinone 45" RELATED [ChEBI:] synonym: "plastoquinone-9" EXACT [UniProt:] synonym: "PQ-9" RELATED [ChEBI:] synonym: "plastoquinone A" RELATED [KEGG COMPOUND:] synonym: "2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-2,5-cyclohexadiene-1-4-dione" RELATED [ChEBI:] synonym: "Plastoquinone-9" EXACT [KEGG COMPOUND:] synonym: "C53H80O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+" RELATED InChI [ChEBI:] synonym: "InChIKey=FKUYMLZIRPABFK-IQSNHBBHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:PLASTOQUINONE-9 "MetaCyc" xref: ChemIDplus:4299-57-4 "CAS Registry Number" xref: Reaxys:1899419 "Reaxys Registry Number" xref: KEGG COMPOUND:C10385 "KEGG COMPOUND" xref: KEGG COMPOUND:4299-57-4 "CAS Registry Number" is_a: CHEBI:17757 [Term] id: CHEBI:27015 name: tocoquinone is_a: CHEBI:35795 [Term] id: CHEBI:27014 name: tocoquinone-10 is_a: CHEBI:27015 [Term] id: CHEBI:50771 name: 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C58H88O4." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGWDJKIJUAIOD-AVRCVIBKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3117275 "Beilstein Registry Number" is_a: CHEBI:35795 [Term] id: CHEBI:50772 name: 2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C58H88O3." [] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=DLBRMPAESNEOJM-RGIWONJESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3079996 "Beilstein Registry Number" is_a: CHEBI:35795 [Term] id: CHEBI:50773 name: 2-decaprenyl-6-methoxy-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C57H86O3." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:] synonym: "C57H86O3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:] synonym: "InChIKey=POYJNCVGTDCCPK-RDSVHMIISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2688027 "Beilstein Registry Number" is_a: CHEBI:35795 [Term] id: CHEBI:32212 name: tetrangulol def: "A tetraphene that has formula C19H12O4." [] synonym: "1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrangulol" EXACT [KEGG COMPOUND:] synonym: "C19H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFUYRESOTVGLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7414-92-8 "CAS Registry Number" xref: ChemIDplus:7414-92-8 "CAS Registry Number" xref: ChEMBL:1166973 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12397 "KEGG COMPOUND" xref: Beilstein:2157415 "Beilstein Registry Number" is_a: CHEBI:36141 is_a: CHEBI:51067 [Term] id: CHEBI:31063 name: 19-hydroxytetrangulol def: "A tetraphene that has formula C19H12O5." [] synonym: "1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "19-Hydroxytetrangulol" EXACT [KEGG COMPOUND:] synonym: "1,8-dihydroxy-3-(hydroxymethyl)tetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPVCGOBYRQSAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12399 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 is_a: CHEBI:51067 [Term] id: CHEBI:31145 name: 8-O-methyltetrangulol def: "A tetraphene that has formula C20H14O4." [] synonym: "1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-O-Methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "C20H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCYXQISGHUDFRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12398 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 is_a: CHEBI:51067 [Term] id: CHEBI:31062 name: 19-hydroxy-8-O-methyltetrangulol def: "A tetraphene that has formula C20H14O5." [] synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxy-8-O-methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "C20H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IWDFTRSGZDSLDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12400 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 is_a: CHEBI:51067 [Term] id: CHEBI:37963 name: pyranone def: "Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and a ketone functional group." [] synonym: "pyranones" RELATED [ChEBI:] synonym: "oxopyrans" RELATED [ChEBI:] synonym: "pyranone" EXACT [ChEBI:] synonym: "pyrones" RELATED [ChEBI:] synonym: "pyrone" RELATED [ChEBI:] is_a: CHEBI:3992 is_a: CHEBI:26407 [Term] id: CHEBI:37965 name: 2H-pyran-2-one alt_id: CHEBI:37964 alt_id: CHEBI:26450 def: "A delta-lactone that has formula C5H4O2." [] synonym: "pyran-2-one" RELATED [ChEBI:] synonym: "2-pyranone" RELATED [ChemIDplus:] synonym: "2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "coumalin" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxy-2,4-pentadienoic acid delta-lactone" RELATED [ChemIDplus:] synonym: "alpha-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "2-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "O=c1cccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPSJGADGUYYRKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1511 "Beilstein Registry Number" xref: ChemIDplus:504-31-4 "CAS Registry Number" xref: NIST Chemistry WebBook:504-31-4 "CAS Registry Number" is_a: CHEBI:37963 is_a: CHEBI:18946 [Term] id: CHEBI:38237 name: prosolanapyrone def: "A pyranone that is 2H-pyran-2-one substituted at position 2 by a methyl, hydroxymethyl, or carbaldehyde group, at position 4 by a methoxy group, and at position 6 by a (1E,7E,9E)-undeca-1,7,9-trien-1-yl group. Prosolanapyrones are biosynthetic precursors for solanapyrones." [] synonym: "prosolanapyrones" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:37965 is_a: CHEBI:37963 is_a: CHEBI:18946 [Term] id: CHEBI:38236 name: prosolanapyrone I def: "A prosolanapyrone bearing a methyl substituent at position 3 of the pyrone ring." [] synonym: "4-methoxy-3-methyl-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=HABKBTVBKICYGZ-YAPKZDNLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6927312 "Beilstein Registry Number" xref: CiteXplore:9659400 "PubMed citation" xref: Reaxys:6927312 "Reaxys Registry Number" is_a: CHEBI:38237 [Term] id: CHEBI:37966 name: 4H-pyran-4-one def: "A pyranone that has formula C5H4O2." [] synonym: "4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "4-oxo-4H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "4-Pyrone" RELATED [NIST Chemistry WebBook:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "O=c1ccocc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQUWLDCFXOXEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105293 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-97-4 "CAS Registry Number" xref: ChemIDplus:108-97-4 "CAS Registry Number" is_a: CHEBI:37963 [Term] id: CHEBI:43572 name: kojic acid alt_id: CHEBI:43568 alt_id: CHEBI:34805 def: "A pyranone that has formula C6H6O4." [] synonym: "acido kojico" RELATED [ChEBI:] synonym: "Kojisaeure" RELATED [ChEBI:] synonym: "5-Hydroxy-2-(hydroxymethyl)-4-pyrone" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-2-hydroxymethyl-4-pyrone" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kojic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1cc(=O)c(O)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:132813 "ChEMBL COMPOUND" xref: Gmelin:3620 "Gmelin Registry Number" xref: PDBeChem:KOJ "PDBeChem" xref: KEGG COMPOUND:501-30-4 "CAS Registry Number" xref: Beilstein:120895 "Beilstein Registry Number" xref: KEGG COMPOUND:C14516 "KEGG COMPOUND" xref: ChemIDplus:501-30-4 "CAS Registry Number" is_a: CHEBI:37963 [Term] id: CHEBI:16458 name: triacetate lactone alt_id: CHEBI:15254 alt_id: CHEBI:9660 alt_id: CHEBI:27087 def: "A delta-lactone that has formula C6H6O3." [] synonym: "4-hydroxy-6-methyl-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Triacetate lactone" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxy-6-methyl-2-pyrone" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-6-methyl-2-pyrone" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:181940 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02752 "KEGG COMPOUND" xref: KEGG COMPOUND:675-10-5 "CAS Registry Number" is_a: CHEBI:37963 is_a: CHEBI:18946 relationship: is_conjugate_acid_of CHEBI:57778 [Term] id: CHEBI:38230 name: solanapyrone def: "Mycotoxins produced by causal fungi of potato early blight Alternaria solani and chick pea blight Ascochyta rabiei." [] synonym: "solanapyrones" RELATED [ChEBI:] synonym: "solanapyrone" EXACT [ChEBI:] relationship: has_role CHEBI:25442 is_a: CHEBI:37963 [Term] id: CHEBI:38229 name: solanapyrone A def: "A pyrancarbaldehyde that has formula C18H22O4." [] synonym: "(-)-solanapyrone A" RELATED [UniProt:] synonym: "4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-solanapyrone A" RELATED [ChemIDplus:] synonym: "C18H22O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQLNKJBXASXDU-SFDCBXKLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4711945 "Beilstein Registry Number" xref: ChemIDplus:88899-61-0 "CAS Registry Number" is_a: CHEBI:38230 relationship: has_role CHEBI:38234 is_a: CHEBI:38332 [Term] id: CHEBI:38235 name: solanapyrone B def: "A solanapyrone that has formula C18H24O4." [] synonym: "Solanapyrone E" RELATED [ChemIDplus:] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHFAFJKTXEFDR-SFDCBXKLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88899-60-9 "CAS Registry Number" xref: Beilstein:4710795 "Beilstein Registry Number" is_a: CHEBI:38230 [Term] id: CHEBI:38239 name: solanapyrone C def: "A pyrancarbaldehyde that has formula C19H25NO4." [] synonym: "4-[(2-hydroxyethyl)amino]-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDLXGUBSZCJEGE-HNSFDTNUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6983685 "Beilstein Registry Number" is_a: CHEBI:38230 is_a: CHEBI:38332 [Term] id: CHEBI:38240 name: solanapyrone D def: "A pyrancarbaldehyde that has formula C18H22O4." [] synonym: "4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQLNKJBXASXDU-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6960745 "Beilstein Registry Number" is_a: CHEBI:38230 is_a: CHEBI:38332 [Term] id: CHEBI:38241 name: solanapyrone E def: "A solanapyrone that has formula C18H24O4." [] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHFAFJKTXEFDR-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6935381 "Beilstein Registry Number" is_a: CHEBI:38230 [Term] id: CHEBI:50130 name: monacolin L def: "A pyranone that has formula C19H28O3." [] synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C19H28O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZPCUPKVCPRQW-MHMDBQTNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79394-47-1 "CAS Registry Number" relationship: has_role CHEBI:35821 is_a: CHEBI:37963 [Term] id: CHEBI:14158 name: dihydromonacolin L def: "A pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L." [] synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGNDLYBQPUJADV-VCWNUMGPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9429050 "Reaxys Registry Number" xref: KEGG COMPOUND:86827-77-2 "CAS Registry Number" xref: CiteXplore:12929390 "PubMed citation" xref: KEGG COMPOUND:C15536 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50130 is_a: CHEBI:37963 [Term] id: CHEBI:51835 name: microthecin def: "A metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis)." [] synonym: "2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OCC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUJVJJBVXLPRQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6500287 "Beilstein Registry Number" is_a: CHEBI:37963 [Term] id: CHEBI:52502 name: halopyranone def: "A pyranone substituted with one or more halogen atoms." [] synonym: "halopyranones" RELATED [ChEBI:] synonym: "halopyrones" RELATED [ChEBI:] is_a: CHEBI:37963 [Term] id: CHEBI:52503 name: bromopyranone def: "A pyranone substituted with one or more bromine atoms." [] synonym: "bromopyrones" RELATED [ChEBI:] synonym: "bromopyranones" RELATED [ChEBI:] is_a: CHEBI:52502 [Term] id: CHEBI:52506 name: 3-bromopyran-4-one def: "A bromopyranone that has formula C5H3BrO2." [] synonym: "3-bromo-4-pyrone" RELATED [ChEBI:] synonym: "3-bromo-4-pyranone" RELATED [ChEBI:] synonym: "3-bromo-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3BrO2" RELATED FORMULA [ChEBI:] synonym: "Brc1coccc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H3BrO2/c6-4-3-8-2-1-5(4)7/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSGMJJHNISTZLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109163 "Beilstein Registry Number" is_a: CHEBI:52503 [Term] id: CHEBI:50070 name: ascopyrone M def: "A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6." [] synonym: "(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one" RELATED [IUPAC:] synonym: "APM" RELATED [ChEBI:] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OCC(=O)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9322153 "Beilstein Registry Number" xref: CiteXplore:16630602 "PubMed citation" xref: CiteXplore:16302767 "PubMed citation" xref: Reaxys:9322153 "Reaxys Registry Number" is_a: CHEBI:24965 is_a: CHEBI:22557 relationship: is_conjugate_acid_of CHEBI:58806 is_a: CHEBI:37963 [Term] id: CHEBI:4775 name: ellagic acid def: "An organic heterotetracyclic compound that has formula C14H6O8." [] synonym: "Ellagic acid" EXACT [KEGG COMPOUND:] synonym: "Ellagsaeure" RELATED [ChEBI:] synonym: "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone" RELATED [ChEBI:] synonym: "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Lagistase" RELATED [ChemIDplus:] synonym: "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione" RELATED [ChEBI:] synonym: "benzoaric acid" RELATED [ChemIDplus:] synonym: "C14H6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:476-66-4 "CAS Registry Number" xref: ChEMBL:100148 "ChEMBL COMPOUND" xref: KEGG COMPOUND:476-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C10788 "KEGG COMPOUND" xref: Beilstein:47549 "Beilstein Registry Number" is_a: CHEBI:38163 is_a: CHEBI:3992 [Term] id: CHEBI:50361 name: ketolactone synonym: "ketolactone" EXACT [ChEBI:] synonym: "ketolactones" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:3992 [Term] id: CHEBI:18130 name: (-)-5-oxo-1,2-campholide alt_id: CHEBI:2111 alt_id: CHEBI:20617 alt_id: CHEBI:12149 def: "A ketolactone that has formula C10H14O3." [] synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxo-1,2-campholide" RELATED [KEGG COMPOUND:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDJVKSCOEHSXBZ-QUBYGPBYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02952 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50360 is_a: CHEBI:50361 [Term] id: CHEBI:50756 name: acridone def: "An acridine that has formula C13H9NO." [] synonym: "Acridanone" RELATED [ChEBI:] synonym: "9,10-Dihydro-9-oxoacridine" RELATED [NIST Chemistry WebBook:] synonym: "acridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Acridone" RELATED [ChemIDplus:] synonym: "C13H9NO" RELATED FORMULA [ChemIDplus:] synonym: "O=c1c2ccccc2[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZEYVTFCMJSGMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7104 "Beilstein Registry Number" xref: ChEMBL:304321 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:578-95-0 "CAS Registry Number" xref: ChemIDplus:578-95-0 "CAS Registry Number" is_a: CHEBI:22213 is_a: CHEBI:3992 [Term] id: CHEBI:61878 name: acridone derivatives def: "Any cyclic ketone that is derived from acridone." [] synonym: "9-acridone derivatives" RELATED [ChEBI:] synonym: "acridanone derivatives" RELATED [ChEBI:] synonym: "9,10-dihydro-9-oxoacridine derivatives" RELATED [ChEBI:] synonym: "acridin-9(10H)-one derivatives" RELATED [ChEBI:] synonym: "acridone derivative" RELATED [ChEBI:] is_a: CHEBI:3992 relationship: has_functional_parent CHEBI:50756 [Term] id: CHEBI:2437 name: acronycine def: "An alkaloid antineoplastic agent isolated from Acronychia baueri." [] synonym: "Acronycine" EXACT [KEGG COMPOUND:] synonym: "6-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronine" RELATED [KEGG COMPOUND:] synonym: "3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one" RELATED [NIST Chemistry WebBook:] synonym: "C20H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SMPZPKRDRQOOHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7008-42-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7008-42-6 "CAS Registry Number" xref: KEGG DRUG:D02378 "KEGG DRUG" xref: Beilstein:312954 "Beilstein Registry Number" xref: ChEMBL:147271 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10632 "KEGG COMPOUND" xref: ChemIDplus:7008-42-6 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:61878 relationship: has_role CHEBI:26619 is_a: CHEBI:22315 [Term] id: CHEBI:51149 name: xanthones def: "Molecular entities that contain a xanthone skeleton." [] is_a: CHEBI:38835 is_a: CHEBI:3992 [Term] id: CHEBI:6682 name: mangiferin def: "A xanthone that has formula C19H18O11." [] synonym: "Mangiferin" EXACT [KEGG COMPOUND:] synonym: "(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol" RELATED [ChEBI:] synonym: "2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEDDIBAIWPIIBD-ZJKJAXBQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:65853 "Beilstein Registry Number" xref: ChemIDplus:4773-96-0 "CAS Registry Number" xref: KEGG COMPOUND:4773-96-0 "CAS Registry Number" xref: KEGG COMPOUND:C10077 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37647 is_a: CHEBI:20857 is_a: CHEBI:51149 [Term] id: CHEBI:37647 name: xanthone def: "The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9." [] synonym: "9-oxoxanthene" RELATED [ChemIDplus:] synonym: "9-xanthone" RELATED [NIST Chemistry WebBook:] synonym: "benzophenone oxide" RELATED [ChemIDplus:] synonym: "Genicide" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "xanthenone" RELATED [ChemIDplus:] synonym: "dibenzo-gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-xanthenone" RELATED [ChemIDplus:] synonym: "diphenylene ketone oxide" RELATED [ChemIDplus:] synonym: "C13H8O2" RELATED FORMULA [ChemIDplus:] synonym: "O=c1c2ccccc2oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNELGWHKGNBSMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:90-47-1 "CAS Registry Number" xref: Beilstein:140443 "Beilstein Registry Number" xref: Reaxys:140443 "Reaxys Registry Number" xref: ChEMBL:411345 "ChEMBL COMPOUND" xref: Gmelin:166003 "Gmelin Registry Number" xref: NIST Chemistry WebBook:90-47-1 "CAS Registry Number" xref: Wikipedia:Xanthone "Wikipedia" relationship: has_role CHEBI:24852 is_a: CHEBI:51149 [Term] id: CHEBI:7494 name: nefazodone def: "A triazole that has formula C25H32ClN5O2." [] synonym: "nefazodone" RELATED INN [WHO MedNet:] synonym: "nefazodonum" RELATED INN [WHO MedNet:] synonym: "nefazodona" RELATED INN [WHO MedNet:] synonym: "nefazodone" EXACT [ChEBI:] synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Nefazodone" EXACT [KEGG COMPOUND:] synonym: "C25H32ClN5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4728403 "Beilstein Registry Number" xref: KEGG COMPOUND:C07256 "KEGG COMPOUND" xref: Patent:US4338317 "Patent" xref: ChEMBL:126465 "ChEMBL COMPOUND" xref: ChemIDplus:83366-66-9 "CAS Registry Number" xref: Wikipedia:Nefazodone "Wikipedia" xref: DrugBank:DB01149 "DrugBank" is_a: CHEBI:46848 is_a: CHEBI:46845 is_a: CHEBI:35727 is_a: CHEBI:3992 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:37890 [Term] id: CHEBI:52012 name: 1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one def: "An acridine that has formula C15H11Cl2NO2." [] synonym: "DDAO dye" RELATED [ChEBI:] synonym: "1,3-dichloro-7-hydroxy-9,9-dimethylacridin-2(9H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11Cl2NO2/c1-15(2)8-5-7(19)3-4-10(8)18-11-6-9(16)14(20)13(17)12(11)15/h3-6,19H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBCJNSFAIYYJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5345288 "Beilstein Registry Number" is_a: CHEBI:3992 is_a: CHEBI:22213 relationship: has_role CHEBI:51217 [Term] id: CHEBI:53289 name: donepezil def: "Donepezil is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." [] synonym: "2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07869 "KEGG DRUG" xref: ChemIDplus:120014-06-4 "CAS Registry Number" xref: KEGG DRUG:120014-06-4 "CAS Registry Number" xref: DrugBank:120014-06-4 "CAS Registry Number" xref: Beilstein:7081955 "Beilstein Registry Number" xref: Wikipedia:Donepezil "Wikipedia" xref: DrugBank:DB00843 "DrugBank" xref: ChEMBL:109372 "ChEMBL COMPOUND" is_a: CHEBI:26151 relationship: has_role CHEBI:38462 is_a: CHEBI:3992 relationship: has_parent_hydride CHEBI:37910 [Term] id: CHEBI:53290 name: (S)-donepezil def: "The (S)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." [] synonym: "(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2C[C@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7081957 "Beilstein Registry Number" xref: ChEMBL:275226 "ChEMBL COMPOUND" xref: DrugBank:DB00843 "DrugBank" is_a: CHEBI:53289 relationship: is_enantiomer_of CHEBI:53292 [Term] id: CHEBI:53292 name: (R)-donepezil def: "The (R)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." [] synonym: "(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2C[C@@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00843 "DrugBank" xref: Beilstein:7081956 "Beilstein Registry Number" is_a: CHEBI:53289 relationship: is_enantiomer_of CHEBI:53290 [Term] id: CHEBI:499361 name: aprepitant def: "A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors." [] synonym: "aprepitant" RELATED INN [KEGG DRUG:] synonym: "3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one" RELATED [ChemIDplus:] synonym: "5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H21F7N4O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02968 "KEGG DRUG" xref: DrugBank:DB00673 "DrugBank" xref: DrugBank:170729-80-3 "CAS Registry Number" xref: ChemIDplus:170729-80-3 "CAS Registry Number" xref: Beilstein:8096869 "Beilstein Registry Number" xref: KEGG DRUG:170729-80-3 "CAS Registry Number" xref: Wikipedia:Aprepitant "Wikipedia" is_a: CHEBI:35727 is_a: CHEBI:3992 is_a: CHEBI:38785 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:55350 relationship: has_role CHEBI:55351 [Term] id: CHEBI:55496 name: coerulignone def: "A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol." [] synonym: "Cerulignone" RELATED [ChEBI:] synonym: "3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone" RELATED [NIST Chemistry WebBook:] synonym: "3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16O6" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WASNBVDBYSQBPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1890068 "Beilstein Registry Number" xref: ChemIDplus:493-74-3 "CAS Registry Number" xref: NIST Chemistry WebBook:493-74-3 "CAS Registry Number" is_a: CHEBI:3992 [Term] id: CHEBI:63325 name: (2R,3S)-2,4',7-trihydroxyisoflavanone def: "A member of the class of isoflavanones that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position, with R and S configurations at C-2 and C-3 respectively." [] synonym: "(2R,3S)-2,4',7-trihydroxyisoflavanone" EXACT [UniProt:] synonym: "(2R,3S)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YACUBWOKTPOMNW-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4813209 "Reaxys Registry Number" xref: SUBMITTER:2226805 "PubMed citation" is_a: CHEBI:38741 is_a: CHEBI:3992 [Term] id: CHEBI:38763 name: chromanone synonym: "chromanones" RELATED [ChEBI:] is_a: CHEBI:23230 is_a: CHEBI:3992 [Term] id: CHEBI:38741 name: isoflavanones is_a: CHEBI:38673 is_a: CHEBI:38763 [Term] id: CHEBI:27494 name: sophoraisoflavanone A alt_id: CHEBI:9197 alt_id: CHEBI:26722 is_a: CHEBI:38741 [Term] id: CHEBI:27945 name: isoflavanone alt_id: CHEBI:24890 alt_id: CHEBI:6012 def: "Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond." [] synonym: "2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylchroman-4-one" RELATED [ChEBI:] synonym: "Isoflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(COc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTRZOHKLISMNRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4737-27-3 "CAS Registry Number" xref: Beilstein:1621056 "Beilstein Registry Number" xref: KEGG COMPOUND:C01927 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:16035 name: 2'-hydroxy-2,3-dihydrodaidzein alt_id: CHEBI:19267 alt_id: CHEBI:842 alt_id: CHEBI:11400 def: "An isoflavanone that has formula C15H12O5." [] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Hydroxydihydrodaidzein" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBOWBLGZAXVREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5586737 "Beilstein Registry Number" xref: KEGG COMPOUND:C03567 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:38741 [Term] id: CHEBI:15712 name: 2,3-dihydrobiochanin A alt_id: CHEBI:14143 alt_id: CHEBI:4554 alt_id: CHEBI:23731 def: "The 2,3-dihydro derivative of biochanin A." [] synonym: "2,3-dihydrobiochanin A" EXACT [IUBMB:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrobiochanin A" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:66152-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C02675 "KEGG COMPOUND" is_a: CHEBI:38741 relationship: has_functional_parent CHEBI:17574 relationship: is_conjugate_acid_of CHEBI:57480 [Term] id: CHEBI:17529 name: kievitone hydrate alt_id: CHEBI:6136 alt_id: CHEBI:24985 alt_id: CHEBI:14494 def: "An isoflavanone that has formula C20H22O7." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kievitone hydrate" EXACT [KEGG COMPOUND:] synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QISUKJAAXYVLMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:62682-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C02549 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:16832 name: kievitone alt_id: CHEBI:14493 alt_id: CHEBI:24984 alt_id: CHEBI:6135 def: "An isoflavanone that has formula C20H20O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kievitone" EXACT [KEGG COMPOUND:] synonym: "C20H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:40105-60-0 "CAS Registry Number" xref: KEGG COMPOUND:C01590 "KEGG COMPOUND" is_a: CHEBI:38741 relationship: is_conjugate_acid_of CHEBI:57914 [Term] id: CHEBI:16786 name: vestitone alt_id: CHEBI:9972 alt_id: CHEBI:27284 alt_id: CHEBI:15307 def: "An isoflavanone that has formula C16H14O5." [] synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Vestitone" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQCJOKYOIJVEFN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66211-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C00786 "KEGG COMPOUND" xref: KEGG COMPOUND:66211-83-4 "CAS Registry Number" is_a: CHEBI:38741 [Term] id: CHEBI:52047 name: 2,4',7-trihydroxyisoflavanone def: "An isoflavanone that has formula C15H12O5." [] synonym: "2,4',7-trihydroxyisoflavanone" EXACT [UniProt:] synonym: "2,7,4'-Trihydroxyisoflavanone" RELATED [KEGG COMPOUND:] synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YACUBWOKTPOMNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8150959 "Beilstein Registry Number" xref: SUBMITTER:C15567 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:31080 name: 2-hydroxy-2,3-dihydrogenistein def: "An isoflavanone that has formula C15H12O6." [] synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "2,5,7,4'-tetrahydroxyisoflavanol" RELATED [ChEBI:] synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8074688 "Beilstein Registry Number" xref: KEGG COMPOUND:C12631 "KEGG COMPOUND" is_a: CHEBI:38741 relationship: is_conjugate_acid_of CHEBI:58636 [Term] id: CHEBI:28863 name: flavanones alt_id: CHEBI:13636 alt_id: CHEBI:24038 alt_id: CHEBI:24054 synonym: "2,3-dihydroflavones" RELATED [ChEBI:] synonym: "a flavanone" RELATED [UniProt:] xref: Wikipedia:Flavanone "Wikipedia" xref: MetaCyc:FLAVANONES "MetaCyc" is_a: CHEBI:38672 is_a: CHEBI:38763 [Term] id: CHEBI:24697 name: hydroxyflavanone synonym: "hydroxyflavanone" EXACT [ChEBI:] synonym: "hydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:28863 [Term] id: CHEBI:38739 name: trihydroxyflavanone synonym: "trihydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:28230 name: hesperetin alt_id: CHEBI:24529 alt_id: CHEBI:5681 def: "A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position." [] synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "(-)-hesperetin" RELATED [ChEBI:] synonym: "Hesperetin" EXACT [KEGG COMPOUND:] synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [KEGG COMPOUND:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:520-33-2 "CAS Registry Number" xref: LIPID MAPS:LMPK12140003 "LIPID MAPS instance" xref: Beilstein:92705 "Beilstein Registry Number" xref: ChEMBL:521346 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01709 "KEGG COMPOUND" xref: KEGG COMPOUND:520-33-2 "CAS Registry Number" is_a: CHEBI:38738 is_a: CHEBI:38739 relationship: is_conjugate_acid_of CHEBI:61249 [Term] id: CHEBI:28775 name: hesperidin alt_id: CHEBI:24530 alt_id: CHEBI:5682 def: "A rutinoside that has formula C28H34O15." [] synonym: "(S)-(--)-hesperidin" RELATED [ChemIDplus:] synonym: "Hesperidoside" RELATED [ChemIDplus:] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cirantin" RELATED [ChemIDplus:] synonym: "Hesperetin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Hesperidin" EXACT [KEGG COMPOUND:] synonym: "Ciratin" RELATED [KEGG COMPOUND:] synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542830 "ChEMBL COMPOUND" xref: ChemIDplus:520-26-3 "CAS Registry Number" xref: Beilstein:75140 "Beilstein Registry Number" xref: KEGG COMPOUND:C09755 "KEGG COMPOUND" xref: KEGG COMPOUND:520-26-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:28230 is_a: CHEBI:26587 relationship: has_role CHEBI:25435 [Term] id: CHEBI:59015 name: hesperetin 7-O-beta-D-glucoside def: "A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component." [] synonym: "Hesperetin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Eriodictiol-7-glucoside" RELATED [ChemIDplus:] synonym: "C22H24O11" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSYMQORONDIDD-ZJHVPRRPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8661664 "Beilstein Registry Number" xref: KEGG COMPOUND:31712-49-9 "CAS Registry Number" xref: ChemIDplus:31712-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C16422 "KEGG COMPOUND" is_a: CHEBI:13637 relationship: has_functional_parent CHEBI:28230 [Term] id: CHEBI:59016 name: neohesperidin alt_id: CHEBI:7504 def: "A hesperitin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C28H34O15" RELATED FORMULA [ChEBI:] synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGKVCXINMKCAZ-UZRWAPQLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:604288 "ChEMBL COMPOUND" xref: Beilstein:1279600 "Beilstein Registry Number" xref: ChemIDplus:13241-33-3 "CAS Registry Number" xref: KEGG COMPOUND:13241-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C09806 "KEGG COMPOUND" is_a: CHEBI:25495 relationship: has_functional_parent CHEBI:28230 [Term] id: CHEBI:28103 name: pinobanksin alt_id: CHEBI:26136 alt_id: CHEBI:8219 is_a: CHEBI:38739 [Term] id: CHEBI:27587 name: garbanzol alt_id: CHEBI:5275 alt_id: CHEBI:24200 is_a: CHEBI:38739 [Term] id: CHEBI:27725 name: butin alt_id: CHEBI:22962 alt_id: CHEBI:3239 is_a: CHEBI:38739 [Term] id: CHEBI:50202 name: naringenin def: "A trihydroxyflavanone that has formula C15H12O5." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:142646 "ChEMBL COMPOUND" xref: Beilstein:280888 "Beilstein Registry Number" is_a: CHEBI:38739 [Term] id: CHEBI:17846 name: (S)-naringenin alt_id: CHEBI:25488 alt_id: CHEBI:25484 alt_id: CHEBI:7483 alt_id: CHEBI:44288 alt_id: CHEBI:14640 def: "A naringenin that has formula C15H12O5." [] synonym: "(-)-(2S)-naringenin" RELATED [IUBMB:] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4',5,7-trihydroxyflavanone" RELATED [ChEBI:] synonym: "Naringenin" RELATED [KEGG COMPOUND:] synonym: "4',5,7-Trihydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "NARINGENIN" RELATED [PDBeChem:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12140001 "LIPID MAPS instance" xref: ChEMBL:105170 "ChEMBL COMPOUND" xref: ChemIDplus:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C00509 "KEGG COMPOUND" xref: PDBeChem:NAR "PDBeChem" is_a: CHEBI:50202 relationship: is_enantiomer_of CHEBI:50201 relationship: is_conjugate_acid_of CHEBI:58292 [Term] id: CHEBI:28327 name: naringenin 7-O-beta-D-glucoside alt_id: CHEBI:7484 alt_id: CHEBI:25485 def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O10." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Prunin" RELATED [KEGG COMPOUND:] synonym: "Naringenin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C21H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:66743 "Beilstein Registry Number" xref: ChEMBL:545798 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09099 "KEGG COMPOUND" xref: KEGG COMPOUND:529-55-5 "CAS Registry Number" xref: ChemIDplus:529-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:13637 [Term] id: CHEBI:28705 name: narirutin alt_id: CHEBI:7486 alt_id: CHEBI:25489 def: "A rutinoside that has formula C27H32O14." [] synonym: "Isonaringenin" RELATED [ChemIDplus:] synonym: "Isonaringin" RELATED [ChemIDplus:] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Narirutin" EXACT [KEGG COMPOUND:] synonym: "Naringenin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXTFHSYLYXVTHC-AJHDJQPGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542831 "ChEMBL COMPOUND" xref: Beilstein:1361182 "Beilstein Registry Number" xref: ChemIDplus:14259-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C09793 "KEGG COMPOUND" xref: KEGG COMPOUND:14259-46-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:26587 [Term] id: CHEBI:28819 name: naringin alt_id: CHEBI:7485 alt_id: CHEBI:25486 alt_id: CHEBI:545774 alt_id: CHEBI:566122 def: "A neohesperidoside that has formula C27H32O14." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [KEGG COMPOUND:] synonym: "Naringoside" RELATED [ChemIDplus:] synonym: "Naringenin 7-O-neohesperidoside" RELATED [KEGG COMPOUND:] synonym: "Naringin" EXACT [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [ChEBI:] synonym: "C27H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:543445 "ChEMBL COMPOUND" xref: ChemIDplus:10236-47-2 "CAS Registry Number" xref: Beilstein:102012 "Beilstein Registry Number" xref: KEGG COMPOUND:C09789 "KEGG COMPOUND" xref: KEGG COMPOUND:10236-47-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:25495 [Term] id: CHEBI:27566 name: 6-prenylnaringenin alt_id: CHEBI:20756 alt_id: CHEBI:2234 def: "A trihydroxyflavanone having a structure of naringenin prenylated at C-6." [] synonym: "(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "sophoraflavanone B" RELATED [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHWNASRGLKJRJJ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6233280 "Reaxys Registry Number" xref: ChemIDplus:68236-13-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:38739 [Term] id: CHEBI:28927 name: sakuranetin alt_id: CHEBI:8999 alt_id: CHEBI:25487 def: "A flavonoid phytoalexin that has formula C16H14O5." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [IUPHAR:] synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [ChemIDplus:] synonym: "(2S)-sakuranetin" RELATED [UniProt:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [IUPHAR:] synonym: "Sakuranetin" EXACT [KEGG COMPOUND:] synonym: "Naringenin 7-methyl ether" RELATED [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:92466 "Beilstein Registry Number" xref: ChEMBL:544868 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12140571 "LIPID MAPS instance" xref: KEGG COMPOUND:2957-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C09833 "KEGG COMPOUND" xref: ChemIDplus:2957-21-3 "CAS Registry Number" is_a: CHEBI:38749 is_a: CHEBI:38738 relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:60951 [Term] id: CHEBI:50207 name: sophoraflavanone B def: "A trihydroxyflavanone having the hydroxy groups at the 4'-, 5- and 7-positions." [] synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "(S)-8-dimethylallylnaringenin" RELATED [ChEBI:] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [IUBMB:] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:LMPK12140279 "LIPID MAPS instance" xref: Beilstein:5611472 "Beilstein Registry Number" xref: ChEMBL:464628 "ChEMBL COMPOUND" is_a: CHEBI:38739 relationship: has_functional_parent CHEBI:17846 relationship: is_conjugate_acid_of CHEBI:58812 [Term] id: CHEBI:50208 name: leachianone G def: "A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions." [] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-2-enyl)-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "C20H20O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8514668 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12140490 "LIPID MAPS instance" xref: ChEMBL:581746 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:38742 relationship: is_conjugate_acid_of CHEBI:58813 [Term] id: CHEBI:50209 name: sophoraflavanone G def: "A tetrahydroxyflavanone that has formula C25H28O6." [] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CC=C(C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRYVAQQLDYTHCL-CMJOXMDJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:491228 "ChEMBL COMPOUND" xref: Beilstein:8594725 "Beilstein Registry Number" is_a: CHEBI:38742 relationship: has_functional_parent CHEBI:17846 [Term] id: CHEBI:50201 name: (R)-naringenin def: "A naringenin that has formula C15H12O5." [] synonym: "(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90700 "Beilstein Registry Number" is_a: CHEBI:50202 relationship: is_enantiomer_of CHEBI:17846 [Term] id: CHEBI:27552 name: 4'-methoxy-5,7-dihydroxyflavonone alt_id: CHEBI:20258 alt_id: CHEBI:1733 is_a: CHEBI:38749 is_a: CHEBI:38738 relationship: has_functional_parent CHEBI:50202 [Term] id: CHEBI:38742 name: tetrahydroxyflavanone synonym: "tetrahydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:28412 name: eriodictyol alt_id: CHEBI:4832 alt_id: CHEBI:23945 alt_id: CHEBI:49606 def: "A tetrahydroxyflavanone that has formula C15H12O6." [] synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "Eriodictiol" RELATED [ChemIDplus:] synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Eriodictyol" EXACT [KEGG COMPOUND:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105235 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12140432 "LIPID MAPS instance" xref: Beilstein:92358 "Beilstein Registry Number" xref: ChemIDplus:552-58-9 "CAS Registry Number" xref: LIPID MAPS:LMPK12140002 "LIPID MAPS instance" xref: KEGG COMPOUND:C05631 "KEGG COMPOUND" xref: KEGG COMPOUND:552-58-9 "CAS Registry Number" is_a: CHEBI:38742 is_a: CHEBI:27741 [Term] id: CHEBI:28709 name: eriocitrin alt_id: CHEBI:23944 alt_id: CHEBI:4831 def: "A rutinoside that has formula C27H32O15." [] synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Eriodictioside" RELATED [ChemIDplus:] synonym: "Eriodictyol 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Eriocitrin" EXACT [KEGG COMPOUND:] synonym: "C27H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQADRGFMLGFJF-MNPJBKLOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13463-28-0 "CAS Registry Number" xref: Beilstein:1304401 "Beilstein Registry Number" xref: KEGG COMPOUND:C09732 "KEGG COMPOUND" xref: KEGG COMPOUND:13463-28-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28412 is_a: CHEBI:26587 [Term] id: CHEBI:15401 name: (+)-dihydrokaempferol alt_id: CHEBI:4567 alt_id: CHEBI:23748 alt_id: CHEBI:10761 alt_id: CHEBI:14152 def: "A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions." [] synonym: "(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Aromadendrin" RELATED [KEGG COMPOUND:] synonym: "(+)-Dihydrokaempferol" EXACT [KEGG COMPOUND:] synonym: "Dihydrokaempferol" RELATED [KEGG COMPOUND:] synonym: "Aromadendrin" RELATED [KEGG COMPOUND:] synonym: "(+)-aromadendrin" RELATED [ChEBI:] synonym: "(+)-dihydrokaempferol" EXACT [UniProt:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105240 "ChEMBL COMPOUND" xref: KEGG COMPOUND:480-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C00974 "KEGG COMPOUND" xref: ChemIDplus:480-20-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:28499 is_a: CHEBI:38742 relationship: is_conjugate_acid_of CHEBI:57294 [Term] id: CHEBI:5202 name: fustin def: "A tetrahydroxyflavanone that has formula C15H12O6." [] synonym: "3,3',4',7-tetrahydroxyflavanone" RELATED [ChemIDplus:] synonym: "Fustin" EXACT [KEGG COMPOUND:] synonym: "2,3-Dihydrofisetin" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNUPUYFWZXZMIE-HUUCEWRRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20725-03-5 "CAS Registry Number" xref: KEGG COMPOUND:20725-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C01378 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42567 is_a: CHEBI:38742 [Term] id: CHEBI:28183 name: fustin 3-O-beta-D-galactoside alt_id: CHEBI:5079 alt_id: CHEBI:24045 def: "A beta-D-galactoside that has formula C21H22O11." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-25,27-29H,7H2/t14-,16+,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSWUCBJNTODEKO-PKOGLCCJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5202 is_a: CHEBI:28034 [Term] id: CHEBI:38744 name: hexahydroxyflavanone synonym: "hexahydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:16965 name: 2,3-dihydrogossypetin alt_id: CHEBI:19313 alt_id: CHEBI:11422 alt_id: CHEBI:879 def: "A hexahydroxyflavanone that has formula C15H12O8." [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydrogossypetin" EXACT [KEGG COMPOUND:] synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPLPRUARZZBET-UONOGXRCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03052 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16400 is_a: CHEBI:38744 is_a: CHEBI:48024 [Term] id: CHEBI:28917 name: dihydromyricetin alt_id: CHEBI:4576 alt_id: CHEBI:23755 synonym: "rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ampelopsin" RELATED [ChEBI:] synonym: "C15H12O8" RELATED FORMULA [ChEBI:] xref: Beilstein:4269977 "Beilstein Registry Number" is_a: CHEBI:38744 is_a: CHEBI:48025 is_a: CHEBI:48039 [Term] id: CHEBI:48027 name: (-)-dihydromyricetin def: "A dihydromyricetin that has formula C15H12O8." [] synonym: "(2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXSIXMJHKAJOD-CABCVRRESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6612734 "Beilstein Registry Number" is_a: CHEBI:28917 relationship: is_enantiomer_of CHEBI:28429 [Term] id: CHEBI:28429 name: (+)-dihydromyricetin alt_id: CHEBI:21 alt_id: CHEBI:18447 def: "A dihydromyricetin that has formula C15H12O8." [] synonym: "(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "Ampeloptin" RELATED [ChemIDplus:] synonym: "Dihydromyricetin" RELATED [KEGG COMPOUND:] synonym: "(+)-Dihydromyricetin" EXACT [KEGG COMPOUND:] synonym: "(+)-Ampelopsin" RELATED [KEGG COMPOUND:] synonym: "Ampelopsin" RELATED [KEGG COMPOUND:] synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXSIXMJHKAJOD-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27200-12-0 "CAS Registry Number" xref: Beilstein:4331256 "Beilstein Registry Number" xref: Beilstein:5303758 "Beilstein Registry Number" xref: KEGG COMPOUND:C02906 "KEGG COMPOUND" xref: KEGG COMPOUND:27200-12-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:18152 relationship: is_enantiomer_of CHEBI:48027 is_a: CHEBI:28917 [Term] id: CHEBI:38745 name: pentahydroxyflavanone synonym: "pentahydroxyflavanones" RELATED [ChEBI:] synonym: "pentahydroxyflavanone" EXACT [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:38747 name: taxifolin synonym: "rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] xref: Beilstein:9812168 "Beilstein Registry Number" is_a: CHEBI:38745 is_a: CHEBI:48039 [Term] id: CHEBI:41963 name: (-)-taxifolin alt_id: CHEBI:41959 alt_id: CHEBI:38242 def: "A taxifolin that has formula C15H12O7." [] synonym: "(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE" RELATED [PDBeChem:] synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-CABCVRRESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5765541 "Beilstein Registry Number" xref: PDBeChem:DH2 "PDBeChem" xref: Beilstein:5450053 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:17948 is_a: CHEBI:38747 [Term] id: CHEBI:27669 name: neoastilbin alt_id: CHEBI:7499 alt_id: CHEBI:25493 def: "An alpha-L-rhamnoside that has formula C21H22O11." [] synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Neoastilbin" EXACT [KEGG COMPOUND:] synonym: "(2S,3S)-Taxifolin 3-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROGCCBNZBKLEL-MFSALPCASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:100565 "Beilstein Registry Number" xref: ChEMBL:838406 "ChEMBL COMPOUND" xref: ChemIDplus:29838-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C09803 "KEGG COMPOUND" xref: KEGG COMPOUND:29838-67-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:41963 is_a: CHEBI:27848 relationship: is_enantiomer_of CHEBI:38200 [Term] id: CHEBI:17948 name: (+)-taxifolin alt_id: CHEBI:42225 alt_id: CHEBI:15206 alt_id: CHEBI:23764 alt_id: CHEBI:9415 def: "An optically active form of taxifolin having (2R,3R)-configuration." [] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "(2R,3R)-dihydroquercetin" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroquercetin" RELATED [KEGG COMPOUND:] synonym: "trans-Dihydroquercetin" RELATED [KEGG COMPOUND:] synonym: "(+)-Dihydroquercetin" RELATED [KEGG COMPOUND:] synonym: "(+)-Taxifolin" EXACT [KEGG COMPOUND:] synonym: "Taxifolin" RELATED [KEGG COMPOUND:] synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:480-18-2 "CAS Registry Number" xref: ChEMBL:105261 "ChEMBL COMPOUND" xref: Wikipedia:Taxifolin "Wikipedia" xref: Beilstein:93548 "Beilstein Registry Number" xref: PDBeChem:DQH "PDBeChem" xref: KEGG COMPOUND:C01617 "KEGG COMPOUND" xref: KEGG COMPOUND:480-18-2 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:41963 is_a: CHEBI:38747 is_a: CHEBI:27741 relationship: is_conjugate_acid_of CHEBI:58329 [Term] id: CHEBI:38200 name: astilbin def: "A taxifolin that has formula C21H22O11." [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O11" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROGCCBNZBKLEL-MPRHSVQHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:100564 "Beilstein Registry Number" xref: ChemIDplus:29838-67-3 "CAS Registry Number" xref: ChEMBL:545819 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17948 is_a: CHEBI:27848 relationship: is_enantiomer_of CHEBI:27669 is_a: CHEBI:38747 is_a: CHEBI:27741 [Term] id: CHEBI:25882 name: dihydrotricetin def: "A pentahydroxyflavanone that has formula C15H12O7." [] synonym: "5,7,3',4',5'-pentahydroxyflavanone" RELATED [UniProt:] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=USQXPEWRYWRRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK12140455 "LIPID MAPS instance" xref: Beilstein:42327 "Beilstein Registry Number" is_a: CHEBI:38745 is_a: CHEBI:48025 [Term] id: CHEBI:48026 name: (2S)-dihydrotricetin alt_id: CHEBI:7974 def: "A dihydrotricetin that has formula C15H12O7." [] synonym: "(2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrotricetin" RELATED [KEGG COMPOUND:] synonym: "Pentahydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USQXPEWRYWRRJD-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5608587 "Beilstein Registry Number" xref: KEGG COMPOUND:C05911 "KEGG COMPOUND" is_a: CHEBI:25882 [Term] id: CHEBI:38748 name: monohydroxyflavanone synonym: "hydroxyflavanone" RELATED [ChEBI:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:34483 name: 7-hydroxyflavanone def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6515-36-2 "CAS Registry Number" xref: ChEMBL:257738 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12140018 "LIPID MAPS instance" xref: KEGG COMPOUND:C14290 "KEGG COMPOUND" xref: Beilstein:87355 "Beilstein Registry Number" xref: ChemIDplus:6515-36-2 "CAS Registry Number" is_a: CHEBI:38748 [Term] id: CHEBI:13637 name: flavanone 7-O-beta-D-glucoside def: "A beta-D-glucoside having a flavanon-7-yl moiety at the anomeric position." [] synonym: "flavanone 7-O-beta-D-glucosides" RELATED [ChEBI:] synonym: "a flavanone 7-O-beta-D-glucoside" RELATED [UniProt:] synonym: "C6H11O6R" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:34483 is_a: CHEBI:22798 [Term] id: CHEBI:27590 name: 7-hydroxyflavanone 7-O-beta-D-glucoside alt_id: CHEBI:5071 alt_id: CHEBI:24037 def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O8." [] synonym: "4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavanone 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Flavanone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMCYOSTTZQBAP-UZQFATADSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:62375 "Beilstein Registry Number" xref: KEGG COMPOUND:C04007 "KEGG COMPOUND" is_a: CHEBI:13637 [Term] id: CHEBI:55489 name: flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] def: "A flavanone 7-O-beta-D-glucoside having a beta-L-rhamnosyl residue attached at the 2-position of the glucose ring." [] synonym: "flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]s" RELATED [ChEBI:] synonym: "C12H21O10R" RELATED FORMULA [ChEBI:] is_a: CHEBI:13637 [Term] id: CHEBI:34471 name: 6-hydroxyflavanone def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "6-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2OC(CC(=O)c2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYHWPQUEOOBIOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4250-77-5 "CAS Registry Number" xref: Beilstein:87354 "Beilstein Registry Number" xref: ChEMBL:428120 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14221 "KEGG COMPOUND" is_a: CHEBI:38748 [Term] id: CHEBI:34361 name: 4'-hydroxyflavanone def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "4'-hydroxyflavanone" EXACT [UniProt:] synonym: "2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "4'-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLHVIYHWWQYJID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6515-37-3 "CAS Registry Number" xref: ChEMBL:218318 "ChEMBL COMPOUND" xref: Beilstein:384424 "Beilstein Registry Number" xref: KEGG COMPOUND:C14241 "KEGG COMPOUND" xref: ChemIDplus:6515-37-3 "CAS Registry Number" is_a: CHEBI:38748 [Term] id: CHEBI:41965 name: (2S)-4'-hydroxyflavanone def: "A 4'-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLHVIYHWWQYJID-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1288276 "Beilstein Registry Number" xref: PDBeChem:DFL "PDBeChem" is_a: CHEBI:34361 [Term] id: CHEBI:48022 name: 3'-hydroxyflavanone def: "A monohydroxyflavanone in which the hydroxy group is located at position 3'." [] synonym: "2-(3-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVSPTYZZNUXJHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:620696 "ChEMBL COMPOUND" xref: MetaCyc:3-Hydroxy-Flavanones "MetaCyc" xref: Reaxys:1288274 "Reaxys Registry Number" xref: Beilstein:1288274 "Beilstein Registry Number" is_a: CHEBI:38748 is_a: CHEBI:48024 relationship: has_role CHEBI:25212 [Term] id: CHEBI:48023 name: (2S)-3'-hydroxyflavanone def: "A 3'-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVSPTYZZNUXJHN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1288275 "Beilstein Registry Number" is_a: CHEBI:48022 [Term] id: CHEBI:38749 name: dihydroxyflavanone synonym: "dihydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:28157 name: pinocembrin alt_id: CHEBI:8221 alt_id: CHEBI:26139 is_a: CHEBI:38749 [Term] id: CHEBI:28777 name: liquiritigenin alt_id: CHEBI:25065 alt_id: CHEBI:6501 alt_id: CHEBI:42001 def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta." [] synonym: "4',7-Dihydroxyflavanone" RELATED [ChemIDplus:] synonym: "liquiritigenin" EXACT [UniProt:] synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-liquiritigenin" RELATED [ChEMBL:] synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7,4'-Dihydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "Liquiritigenin" EXACT [KEGG COMPOUND:] synonym: "7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17950610 "PubMed citation" xref: Beilstein:3593780 "Beilstein Registry Number" xref: ChEMBL:523034 "ChEMBL COMPOUND" xref: CiteXplore:18177995 "PubMed citation" xref: ChemIDplus:578-86-9 "CAS Registry Number" xref: ChEBI:LMPK12140061 "LIPID MAPS instance" xref: KEGG COMPOUND:578-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C09762 "KEGG COMPOUND" xref: PDBeChem:DFV "PDBeChem" is_a: CHEBI:38749 relationship: has_role CHEBI:51060 [Term] id: CHEBI:48024 name: 3'-hydroxyflavanones synonym: "a 3'-hydroxyflavanone" RELATED [UniProt:] xref: MetaCyc:3-Hydroxy-Flavanones "MetaCyc" is_a: CHEBI:27741 is_a: CHEBI:24697 [Term] id: CHEBI:48025 name: 3',5'-dihydroxyflavanone synonym: "3',5'-dihydroxyflavanones" RELATED [ChEBI:] synonym: "a 3',5'-dihydroxyflavanone" RELATED [UniProt:] is_a: CHEBI:48024 [Term] id: CHEBI:25240 name: methoxyflavanone synonym: "methoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:28863 [Term] id: CHEBI:38738 name: monomethoxyflavanone synonym: "monomethoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:25240 [Term] id: CHEBI:38743 name: dimethoxyflavanone synonym: "dimethoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:25240 [Term] id: CHEBI:27679 name: betagarin alt_id: CHEBI:3072 alt_id: CHEBI:22857 is_a: CHEBI:38743 [Term] id: CHEBI:25673 name: oligomeric flavanone synonym: "oligomeric flavanones" RELATED [ChEBI:] is_a: CHEBI:28863 [Term] id: CHEBI:27409 name: manniflavanone alt_id: CHEBI:25162 alt_id: CHEBI:6685 is_a: CHEBI:25673 [Term] id: CHEBI:28521 name: kolaflavanone alt_id: CHEBI:6143 alt_id: CHEBI:24988 is_a: CHEBI:25673 [Term] id: CHEBI:16151 name: 3,4-dihydrocoumarin alt_id: CHEBI:23737 alt_id: CHEBI:4560 alt_id: CHEBI:14147 def: "A chromanone that has formula C9H8O2." [] synonym: "o-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:] synonym: "chroman-2-one" RELATED [IUPAC:] synonym: "2-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:] synonym: "oxochroman" RELATED [ChemIDplus:] synonym: "3,4-dihydro-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzodihydropyrone" RELATED [ChemIDplus:] synonym: "2-chromanone" RELATED [ChemIDplus:] synonym: "melilotin" RELATED [ChemIDplus:] synonym: "hydrocoumarin" RELATED [ChemIDplus:] synonym: "melilotic acid lactone" RELATED [ChemIDplus:] synonym: "o-hydroxyhydrocinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "melilotic lactone" RELATED [ChemIDplus:] synonym: "melilotol" RELATED [ChemIDplus:] synonym: "3,4-dihydro-2H-chromen-2-one" RELATED [ChEBI:] synonym: "3,4-dihydrocoumarin" EXACT [ChEBI:] synonym: "3,4-Dihydrocoumarin" EXACT [KEGG COMPOUND:] synonym: "Dihydrocoumarin" RELATED [KEGG COMPOUND:] synonym: "C9H8O2" RELATED FORMULA [ChEBI:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4584 "Beilstein Registry Number" xref: NIST Chemistry WebBook:119-84-6 "CAS Registry Number" xref: Gmelin:874678 "Gmelin Registry Number" xref: ChEMBL:243067 "ChEMBL COMPOUND" xref: ChemIDplus:119-84-6 "CAS Registry Number" xref: UM-BBD:c0397 "UM-BBD compID" xref: KEGG COMPOUND:119-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C02274 "KEGG COMPOUND" is_a: CHEBI:38763 relationship: has_functional_parent CHEBI:28794 [Term] id: CHEBI:64542 name: naphtho-gamma-pyrone def: "Any organic heterotricyclic compound whose skeleton consists of a naphathalene ring system ortho-fused to a gamma-pyrone." [] synonym: "naphtho-gamma-pyrones" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:3992 is_a: CHEBI:38104 [Term] id: CHEBI:64543 name: fonsecin def: "A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8." [] synonym: "2,5,8-trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FKCYENFBFZUSDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1257750 "Reaxys Registry Number" xref: ChemIDplus:3748-39-8 "CAS Registry Number" xref: CiteXplore:18205129 "PubMed citation" xref: ChEMBL:915119 "ChEMBL COMPOUND" xref: CiteXplore:22377027 "PubMed citation" xref: CiteXplore:21277986 "PubMed citation" is_a: CHEBI:64542 relationship: has_role CHEBI:26619 [Term] id: CHEBI:65013 name: extended quinone def: "Compounds having a fully conjugated cyclic dione structure derived from ring assembly or polycyclic aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." [] synonym: "extended quinones" RELATED [ChEBI:] is_a: CHEBI:36820 is_a: CHEBI:3992 [Term] id: CHEBI:65011 name: nicotine blue def: "An extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine." [] synonym: "(5E)-5-(2,5-dihydroxy-6-oxopyridin-3(6H)-ylidene)-3,6-dihydroxypyridin-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Diazodiphenoquinone" RELATED [ChemIDplus:] synonym: "(3E)-5-hydroxy-3-(5-hydroxy-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene)pyridine-2,6(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O6" RELATED FORMULA [ChEBI:] synonym: "OC1=C\\C(\\C(O)=NC1=O)=C1\\C=C(O)C(=O)N=C\\1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=JUTQRXXDIORLET-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-14081 "MetaCyc" xref: ChemIDplus:2435-60-1 "CAS Registry Number" xref: CiteXplore:17293530 "PubMed citation" xref: Reaxys:621303 "Reaxys Registry Number" xref: CiteXplore:4707595 "PubMed citation" is_a: CHEBI:65013 relationship: is_conjugate_acid_of CHEBI:64998 relationship: has_functional_parent CHEBI:16683 relationship: has_role CHEBI:26130 [Term] id: CHEBI:36812 name: valerophenone def: "A ketone that has formula C11H14O." [] synonym: "1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "valerophenone" EXACT [ChemIDplus:] synonym: "1-phenyl-1-pentanone" RELATED [ChemIDplus:] synonym: "butyl phenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "pentanophenone" RELATED [NIST Chemistry WebBook:] synonym: "C11H14O" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKGLSKVNOSHTAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1009-14-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1009-14-9 "CAS Registry Number" xref: Beilstein:1907717 "Beilstein Registry Number" xref: ChEMBL:426149 "ChEMBL COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:36814 name: 5-methoxyvalerophenone def: "A ketone that has formula C12H16O2." [] synonym: "5-methoxy-1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "COCCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRYZTZQKPZDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2046709 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36812 is_a: CHEBI:17087 [Term] id: CHEBI:36815 name: 5-methoxyvalerophenone O-(2-aminoethyl)oxime relationship: has_functional_parent CHEBI:36814 is_a: CHEBI:36816 [Term] id: CHEBI:36813 name: clovoxamine def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C14H21ClN2O2." [] synonym: "clovoxaminum" RELATED [ChemIDplus:] synonym: "(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "Clovoxamin" RELATED [ChEBI:] synonym: "clovoxamine" EXACT [ChemIDplus:] synonym: "4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "C14H21ClN2O2" RELATED FORMULA [ChEBI:] synonym: "COCCCC\\C(c1ccc(Cl)cc1)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPVSQRPGBUFKM-SAPNQHFASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54739-19-4 "CAS Registry Number" relationship: has_role CHEBI:35469 is_a: CHEBI:36815 [Term] id: CHEBI:36817 name: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime def: "An oxime O-ether that is the (E)-O-(2-aminoethyl)oxime derived from 4'-iodo-5-methoxyvalerophenone." [] synonym: "4'-iodo-5-methoxyvalerophenone O-(2-aminoethyl)oxime" RELATED [ChEBI:] synonym: "(1E)-1-(4-iodophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21IN2O2" RELATED FORMULA [ChEBI:] synonym: "COCCCC\\C(c1ccc(I)cc1)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=AIGISFVXORKSSX-SAPNQHFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7767308 "PubMed citation" is_a: CHEBI:36815 [Term] id: CHEBI:38980 name: 4-benzoylpyrazole def: "A benzoylpyrazole that has formula C10H8N2O." [] synonym: "phenyl(1H-pyrazol-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl pyrazol-4-yl ketone" RELATED [ChEBI:] synonym: "C10H8N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(c1ccccc1)c1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPRXQXFTKCBAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:776872 "Beilstein Registry Number" is_a: CHEBI:38318 is_a: CHEBI:17087 [Term] id: CHEBI:75 name: (-)-anaferine def: "A piperidine alkaloid that has formula C13H24N2O." [] synonym: "(-)-Anaferine" EXACT [KEGG COMPOUND:] synonym: "1,3-di-(2R)-piperidin-2-ylacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFMCQBGTUJUOAB-VXGBXAGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19519-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C11358 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:17087 [Term] id: CHEBI:46640 name: diketone def: "A compound that contains two ketone functionalities." [] synonym: "diketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17087 [Term] id: CHEBI:14750 name: acetylacetone def: "A diketone that has formula C5H8O2." [] synonym: "acetylacetone" EXACT [IUPAC:] synonym: "2,4-dioxopentane" RELATED [ChemIDplus:] synonym: "Hacac" RELATED [IUPAC:] synonym: "pentan-2,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "ACAC" RELATED [NIST Chemistry WebBook:] synonym: "CH3-CO-CH2-CO-CH3" RELATED [IUPAC:] synonym: "acetyl 2-propanone" RELATED [ChemIDplus:] synonym: "2,4-pentadione" RELATED [NIST Chemistry WebBook:] synonym: "pentane-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "acetoacetone" RELATED [ChemIDplus:] synonym: "2,4-pentanedione" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:420982 "ChEMBL COMPOUND" xref: Beilstein:741937 "Beilstein Registry Number" xref: ChemIDplus:123-54-6 "CAS Registry Number" xref: NIST Chemistry WebBook:123-54-6 "CAS Registry Number" xref: Gmelin:2537 "Gmelin Registry Number" is_a: CHEBI:46640 relationship: is_conjugate_acid_of CHEBI:30395 [Term] id: CHEBI:30395 name: acetylacetonate def: "A diketone that has formula C5H7O2." [] synonym: "acetylacetonate" EXACT IUPAC_NAME [IUPAC:] synonym: "acac" RELATED [IUPAC:] synonym: "2,4-pentanedione, ion(1-)" RELATED [ChemIDplus:] synonym: "2,4-dioxopentan-3-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl acetonate" RELATED [ChemIDplus:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "[H][C-](C(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJRVFIICFDLGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2539 "Gmelin Registry Number" xref: Beilstein:3536881 "Beilstein Registry Number" xref: ChemIDplus:17272-66-1 "CAS Registry Number" is_a: CHEBI:46640 relationship: is_conjugate_base_of CHEBI:14750 [Term] id: CHEBI:8066 name: phenindione def: "A diketone that has formula C15H10O2." [] synonym: "phenindionum" RELATED INN [ChemIDplus:] synonym: "fenindiona" RELATED INN [ChemIDplus:] synonym: "PID" RELATED [ChemIDplus:] synonym: "2-Phenyl-1,3-indandione" RELATED [KEGG COMPOUND:] synonym: "Phenindione" EXACT [KEGG COMPOUND:] synonym: "phenindione" RELATED INN [ChEBI:] synonym: "phenindione" RELATED INN [ChemIDplus:] synonym: "2-phenyl-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-1,3(2H)-Indenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-1,3-diketohydrindene" RELATED [NIST Chemistry WebBook:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(C(=O)c2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83-12-5 "CAS Registry Number" xref: Wikipedia:Phenindione "Wikipedia" xref: ChemIDplus:83-12-5 "CAS Registry Number" xref: KEGG COMPOUND:83-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C07584 "KEGG COMPOUND" xref: ChEMBL:133727 "ChEMBL COMPOUND" xref: DrugBank:DB00498 "DrugBank" xref: Beilstein:1911699 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37911 is_a: CHEBI:46640 relationship: has_role CHEBI:50249 relationship: has_parent_hydride CHEBI:422620 [Term] id: CHEBI:51869 name: alpha-diketone def: "A diketone that has its two ketone functionalities on adjacent atoms." [] synonym: "alpha-diketones" RELATED [ChEBI:] is_a: CHEBI:46640 [Term] id: CHEBI:16583 name: butane-2,3-dione alt_id: CHEBI:14134 alt_id: CHEBI:4479 def: "An alpha-diketone that has formula C4H6O2." [] synonym: "2,3-Dioxobutane" RELATED [ChemIDplus:] synonym: "butane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Diketobutane" RELATED [ChemIDplus:] synonym: "2,3-Butadione" RELATED [ChemIDplus:] synonym: "Dimethyl glyoxal" RELATED [ChemIDplus:] synonym: "2,3-butandione" RELATED [NIST Chemistry WebBook:] synonym: "2,3-Butanedione" RELATED [KEGG COMPOUND:] synonym: "Diacetyl" RELATED [KEGG COMPOUND:] synonym: "Biacetyl" RELATED [KEGG COMPOUND:] synonym: "Dimethylglyoxal" RELATED [KEGG COMPOUND:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:420763 "ChEMBL COMPOUND" xref: Beilstein:605398 "Beilstein Registry Number" xref: NIST Chemistry WebBook:431-03-8 "CAS Registry Number" xref: ChemIDplus:431-03-8 "CAS Registry Number" xref: KEGG COMPOUND:431-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C00741 "KEGG COMPOUND" is_a: CHEBI:51869 [Term] id: CHEBI:51507 name: benzil def: "An alpha-diketone that has formula C14H10O2." [] synonym: "Bibenzoyl" RELATED [ChemIDplus:] synonym: "Diphenylglyoxal" RELATED [ChemIDplus:] synonym: "1,2-diphenylethane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylethanedione" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C(C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WURBFLDFSFBTLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:418383 "ChEMBL COMPOUND" xref: ChemIDplus:134-81-6 "CAS Registry Number" xref: NIST Chemistry WebBook:134-81-6 "CAS Registry Number" xref: Beilstein:608047 "Beilstein Registry Number" is_a: CHEBI:51869 [Term] id: CHEBI:29484 name: (S)-4,5-dihydroxypentane-2,3-dione def: "Pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4." [] synonym: "(4S)-4,5-dihydroxypentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYTRITJAZOPLCZ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11838 "KEGG COMPOUND" xref: ChEMBL:424957 "ChEMBL COMPOUND" is_a: CHEBI:51869 [Term] id: CHEBI:133809 name: anisindione def: "A cyclic diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position." [] synonym: "2-(4-Methoxyphenyl)indan-1,3-dione" RELATED [ChemIDplus:] synonym: "anisindione" RELATED INN [KEGG DRUG:] synonym: "2-para-Anisyl-1,3-indandione" RELATED [ChemIDplus:] synonym: "2-(p-Methoxyphenyl)-1,3-indandione" RELATED [ChemIDplus:] synonym: "2-p-Anisyl-1,3-indandione" RELATED [NIST Chemistry WebBook:] synonym: "Anisin indandione" RELATED [DrugBank:] synonym: "2-(p-Methoxyphenyl)indane-1,3-dione" RELATED [ChemIDplus:] synonym: "anisindionum" RELATED INN [ChemIDplus:] synonym: "2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "anisindiona" RELATED INN [ChemIDplus:] synonym: "2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCFXMGQEVUZFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1880681 "Beilstein Registry Number" xref: ChemIDplus:117-37-3 "CAS Registry Number" xref: KEGG DRUG:117-37-3 "CAS Registry Number" xref: DrugBank:117-37-3 "CAS Registry Number" xref: DrugBank:DB01125 "DrugBank" xref: Patent:US2899358 "Patent" xref: KEGG DRUG:D07457 "KEGG DRUG" xref: Wikipedia:Anisindione "Wikipedia" xref: NIST Chemistry WebBook:117-37-3 "CAS Registry Number" is_a: CHEBI:46640 relationship: has_parent_hydride CHEBI:37911 relationship: has_role CHEBI:50249 relationship: has_role CHEBI:55347 relationship: has_parent_hydride CHEBI:422620 [Term] id: CHEBI:64125 name: 3,5-diacetyl-1,4-diphenyl-1,4-dihydropyridine def: "A 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4." [] synonym: "1-(5-acetyl-1,4-diphenyl-1,4-dihydropyridin-3-yl)ethan-1-one" RELATED [SUBMITTER:] synonym: "1,1'-(1,4-diphenyl-1,4-dihydropyridine-3,5-diyl)diethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19NO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19NO2/c1-15(23)19-13-22(18-11-7-4-8-12-18)14-20(16(2)24)21(19)17-9-5-3-6-10-17/h3-14,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UDEVTWPVQPLQNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:265798 "Reaxys Registry Number" is_a: CHEBI:46640 is_a: CHEBI:50075 [Term] id: CHEBI:64904 name: 4,10-dihydroxyperylene-3,9-dione def: "A perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10." [] synonym: "quinone-6" RELATED [SUBMITTER:] synonym: "4,10-dihydroxyperylene-3,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinone 6" RELATED [ChemIDplus:] synonym: "C20H12O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12O4/c21-13-5-1-9-10-2-6-15(23)20-16(24)8-4-12(18(10)20)11-3-7-14(22)19(13)17(9)11/h1-9,17,21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NDZUMKRLIPIEQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10190-97-3 "CAS Registry Number" is_a: CHEBI:60201 is_a: CHEBI:46640 [Term] id: CHEBI:36585 name: pseudoketone synonym: "pseudoketones" RELATED [ChEBI:] synonym: "pseudoketone" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudoketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 [Term] id: CHEBI:36588 name: cyclic pseudoketone def: "A cyclic compound in which a carbonyl group in a ring is bonded to one or two skeletal heteroatoms." [] synonym: "cyclic pseudoketones" RELATED [ChEBI:] is_a: CHEBI:36585 [Term] id: CHEBI:7307 name: N-methylpyrrolidin-2-one def: "A N-alkylpyrrolidine that has formula C5H9NO." [] synonym: "N-methyl-alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "1-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "N-methyl-gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "N-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "1-methylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "NMP" RELATED [NIST Chemistry WebBook:] synonym: "1-methylazacyclopentan-2-one" RELATED [NIST Chemistry WebBook:] synonym: "C5H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SECXISVLQFMRJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11118 "KEGG COMPOUND" xref: ChemIDplus:872-50-4 "CAS Registry Number" xref: Beilstein:106420 "Beilstein Registry Number" xref: NIST Chemistry WebBook:872-50-4 "CAS Registry Number" xref: KEGG COMPOUND:872-50-4 "CAS Registry Number" xref: ChEMBL:110276 "ChEMBL COMPOUND" xref: Gmelin:2693 "Gmelin Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38275 is_a: CHEBI:46775 [Term] id: CHEBI:5435 name: piperidine-2,6-dione def: "A piperidone that has formula C5H7NO2." [] synonym: "2,6-Diketopiperidine" RELATED [KEGG COMPOUND:] synonym: "2,6-piperidinedione" RELATED [ChemIDplus:] synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutarimide" RELATED [KEGG COMPOUND:] synonym: "Piperidine-2,6-dione" EXACT [KEGG COMPOUND:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=KNCYXPMJDCCGSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1121-89-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1121-89-7 "CAS Registry Number" xref: ChemIDplus:1121-89-7 "CAS Registry Number" xref: Beilstein:110052 "Beilstein Registry Number" xref: KEGG COMPOUND:C07275 "KEGG COMPOUND" xref: Gmelin:971891 "Gmelin Registry Number" is_a: CHEBI:36588 is_a: CHEBI:48589 is_a: CHEBI:35356 [Term] id: CHEBI:27641 name: cycloheximide alt_id: CHEBI:4015 alt_id: CHEBI:23484 def: "A piperidine antibiotic that has formula C15H23NO4." [] synonym: "Zykloheximid" RELATED [ChEBI:] synonym: "4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide" RELATED [ChemIDplus:] synonym: "cicloheximida" RELATED INN [ChemIDplus:] synonym: "cicloheximidum" RELATED INN [ChemIDplus:] synonym: "Cycloheximid" RELATED [ChEBI:] synonym: "Cycloheximide" EXACT [KEGG COMPOUND:] synonym: "C15H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPHMISFOHDHNIV-FSZOTQKASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88868 "Beilstein Registry Number" xref: ChEMBL:298677 "ChEMBL COMPOUND" xref: Wikipedia:Cycloheximide "Wikipedia" xref: KEGG DRUG:D03625 "KEGG DRUG" xref: KEGG COMPOUND:66-81-9 "CAS Registry Number" xref: KEGG COMPOUND:C06685 "KEGG COMPOUND" xref: ChemIDplus:66-81-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:5435 is_a: CHEBI:48589 is_a: CHEBI:49318 [Term] id: CHEBI:2654 name: aminoglutethimide def: "A six-membered cyclic dicarboximide compound having ethyl and 4-aminophenyl substituents at the 3-position." [] synonym: "aminoglutethimide" RELATED INN [KEGG DRUG:] synonym: "aminoglutethimidum" RELATED INN [ChemIDplus:] synonym: "3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine" RELATED [ChemIDplus:] synonym: "aminoglutetimida" RELATED INN [ChemIDplus:] synonym: "p-Aminoglutethimide" RELATED [ChemIDplus:] synonym: "3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-Aminophenyl)-2-ethylglutarimide" RELATED [ChemIDplus:] synonym: "P-Aminoglutethimide" RELATED [DrugBank:] synonym: "alpha-(p-Aminophenyl)-alpha-ethylglutarimide" RELATED [NIST Chemistry WebBook:] synonym: "DL-Aminoglutethimide" RELATED [DrugBank:] synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2848455 "Patent" xref: KEGG COMPOUND:125-84-8 "CAS Registry Number" xref: KEGG DRUG:D00574 "KEGG DRUG" xref: Wikipedia:Aminoglutethimide "Wikipedia" xref: ChEMBL:106317 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07617 "KEGG COMPOUND" xref: DrugBank:125-84-8 "CAS Registry Number" xref: KEGG DRUG:125-84-8 "CAS Registry Number" xref: ChemIDplus:125-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:125-84-8 "CAS Registry Number" xref: DrugBank:DB00357 "DrugBank" xref: Beilstein:210656 "Beilstein Registry Number" is_a: CHEBI:35356 is_a: CHEBI:48589 is_a: CHEBI:36588 relationship: has_functional_parent CHEBI:5435 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:37962 relationship: has_role CHEBI:50790 relationship: has_role CHEBI:35623 [Term] id: CHEBI:53788 name: (R)-aminoglutethimide def: "The (3R)-enantiomer of aminoglutethimide." [] synonym: "(3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione" RELATED [ChemIDplus:] synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55511-44-9 "CAS Registry Number" xref: Beilstein:481673 "Beilstein Registry Number" xref: DrugBank:DB00357 "DrugBank" is_a: CHEBI:2654 relationship: is_enantiomer_of CHEBI:53790 [Term] id: CHEBI:53790 name: (S)-aminoglutethimide def: "The (3R)-enantiomer of aminoglutethimide." [] synonym: "(3S)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-aminoglutethimide" RELATED [ChEBI:] synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:918641 "ChEMBL COMPOUND" xref: DrugBank:DB00357 "DrugBank" xref: Beilstein:5480359 "Beilstein Registry Number" is_a: CHEBI:2654 relationship: is_enantiomer_of CHEBI:53788 [Term] id: CHEBI:9307 name: succinimide def: "A dicarboximide that has formula C4H5NO2." [] synonym: "Butanimide" RELATED [KEGG COMPOUND:] synonym: "2,5-Diketopyrrolidine" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydropyrrole-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "Succinimide" EXACT [KEGG COMPOUND:] synonym: "pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Pyrrolidinedione" RELATED [KEGG COMPOUND:] synonym: "dihydro-3-pyrroline-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dioxopyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "succinic acid imide" RELATED [NIST Chemistry WebBook:] synonym: "C4H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNICNPSHKQLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07273 "KEGG COMPOUND" xref: ChEMBL:121436 "ChEMBL COMPOUND" xref: KEGG COMPOUND:123-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:123-56-8 "CAS Registry Number" xref: Beilstein:108440 "Beilstein Registry Number" xref: ChemIDplus:123-56-8 "CAS Registry Number" xref: Gmelin:2679 "Gmelin Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:53174 name: N-bromosuccinimide def: "A five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom." [] synonym: "Succinbromimide" RELATED [ChemIDplus:] synonym: "1-Bromo-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:] synonym: "N-Bromosuccinimide" EXACT [ChemIDplus:] synonym: "NBS" RELATED [ChemIDplus:] synonym: "Succinibromimide" RELATED [ChemIDplus:] synonym: "N-Bromosuccimide" RELATED [ChemIDplus:] synonym: "Succinbromide" RELATED [ChemIDplus:] synonym: "1-bromopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4BrNO2" RELATED FORMULA [ChEBI:] synonym: "BrN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCLIMKBDDGJMGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:128-08-5 "CAS Registry Number" xref: ChemIDplus:128-08-5 "CAS Registry Number" xref: Gmelin:26634 "Gmelin Registry Number" xref: Beilstein:113916 "Beilstein Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:35356 is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:9307 [Term] id: CHEBI:53203 name: N-chlorosuccinimide def: "A five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom." [] synonym: "1-Chloro-2,5-pyrrolidinedione" RELATED [ChemIDplus:] synonym: "N-Chlorosuccinimide" EXACT [ChemIDplus:] synonym: "1-chloropyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Succinochlorimide" RELATED [NIST Chemistry WebBook:] synonym: "1-Chloro-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:] synonym: "Succinchlorimide" RELATED [ChemIDplus:] synonym: "Chlorosuccinimide" RELATED [ChemIDplus:] synonym: "NCS" RELATED [ChemIDplus:] synonym: "Succinic N-chloroimide" RELATED [ChemIDplus:] synonym: "C4H4ClNO2" RELATED FORMULA [ChEBI:] synonym: "ClN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRNVZBWKYDBUCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:128-09-6 "CAS Registry Number" xref: Beilstein:113915 "Beilstein Registry Number" xref: ChemIDplus:128-09-6 "CAS Registry Number" xref: Gmelin:122816 "Gmelin Registry Number" is_a: CHEBI:38275 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:9307 [Term] id: CHEBI:53204 name: N-iodosuccinimide def: "A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom." [] synonym: "NIS" RELATED [ChEBI:] synonym: "1-iodopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Succiniodimide" RELATED [ChemIDplus:] synonym: "N-Iodosuccinimide" EXACT [ChemIDplus:] synonym: "1-Iodopyrrolidine-2,5-dione" RELATED [ChemIDplus:] synonym: "C4H4INO2" RELATED FORMULA [ChEBI:] synonym: "IN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZMLBORDGWNPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:122896 "Gmelin Registry Number" xref: Beilstein:113917 "Beilstein Registry Number" xref: ChemIDplus:516-12-1 "CAS Registry Number" is_a: CHEBI:35356 is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:9307 [Term] id: CHEBI:47397 name: 1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione def: "An organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide." [] synonym: "(3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5Cl6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DKILHSLDAKXHHE-ASQNABRVSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1C1E "PDB" xref: CiteXplore:10600746 "PubMed citation" is_a: CHEBI:36683 is_a: CHEBI:26979 is_a: CHEBI:35990 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:9307 [Term] id: CHEBI:34023 name: phthalazin-1(2H)-one def: "A phthalazine that has formula C8H6N2O." [] synonym: "phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalazin-1-one" RELATED [KEGG COMPOUND:] synonym: "phthalazinone" RELATED [ChemIDplus:] synonym: "phthalazone" RELATED [ChemIDplus:] synonym: "1(2H)-Phthalazinone" RELATED [KEGG COMPOUND:] synonym: "C8H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]ncc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJAPPYDYQCXOEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14473 "KEGG COMPOUND" xref: Beilstein:3654 "Beilstein Registry Number" xref: KEGG COMPOUND:119-39-1 "CAS Registry Number" xref: ChEMBL:305580 "ChEMBL COMPOUND" xref: ChemIDplus:119-39-1 "CAS Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38768 [Term] id: CHEBI:24995 name: lactam def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "lactams" RELATED [ChEBI:] synonym: "lactams" EXACT IUPAC_NAME [IUPAC:] synonym: "lactam" EXACT [IUPAC:] synonym: "Laktam" RELATED [ChEBI:] synonym: "Laktame" RELATED [ChEBI:] is_a: CHEBI:23443 is_a: CHEBI:36588 is_a: CHEBI:38101 [Term] id: CHEBI:35627 name: beta-lactam alt_id: CHEBI:22845 alt_id: CHEBI:10426 def: "A beta-lactam is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] synonym: "beta-lactams" RELATED [ChEBI:] synonym: "beta-lactam" EXACT [ChEBI:] synonym: "beta-Lactam" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01866 "KEGG COMPOUND" is_a: CHEBI:24995 [Term] id: CHEBI:27933 name: beta-lactam antibiotic alt_id: CHEBI:10427 alt_id: CHEBI:22844 is_a: CHEBI:35627 is_a: CHEBI:25558 [Term] id: CHEBI:35992 name: penams def: "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified." [] synonym: "penams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27933 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:35995 name: cephams def: "Natural and synthetic antibiotics containing the 5-thia-1-azabicyclo[4.2.0]octan-8-one nucleus; generally assumed to have the 6R configuration, unless otherwise specified." [] synonym: "cephams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27933 is_a: CHEBI:35627 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:35996 name: penems is_a: CHEBI:27933 [Term] id: CHEBI:51788 name: faropenem def: "A penem that has formula C12H15NO5S." [] synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5?,6-,7?,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-YZJVMBJSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35996 is_a: CHEBI:26912 [Term] id: CHEBI:51257 name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid def: "A faropenem that has formula C12H15NO5S." [] synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "fropenem" RELATED INN [ChemIDplus:] synonym: "faropenem" RELATED [ChemIDplus:] synonym: "(+)-(5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-FHZUQPTBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:666893 "ChEMBL COMPOUND" xref: ChemIDplus:106560-14-9 "CAS Registry Number" xref: Beilstein:7305146 "Beilstein Registry Number" is_a: CHEBI:51788 relationship: is_conjugate_acid_of CHEBI:51795 [Term] id: CHEBI:51790 name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid def: "A faropenem that has formula C12H15NO5S." [] synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-ZSJKCOSDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:205251 "ChEMBL COMPOUND" xref: Beilstein:7881905 "Beilstein Registry Number" is_a: CHEBI:51788 relationship: is_conjugate_acid_of CHEBI:51792 [Term] id: CHEBI:51791 name: faropenem(1-) def: "A penem that has formula C12H14NO5S." [] synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5?,6-,7?,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-YZJVMBJSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35996 is_a: CHEBI:26912 [Term] id: CHEBI:51792 name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate def: "A faropenem(1-) that has formula C12H14NO5S." [] synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-ZSJKCOSDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7798077 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:51790 is_a: CHEBI:51791 [Term] id: CHEBI:51795 name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate def: "A faropenem(1-) that has formula C12H14NO5S." [] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-FHZUQPTBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4299226 "Beilstein Registry Number" is_a: CHEBI:51791 relationship: is_conjugate_base_of CHEBI:51257 [Term] id: CHEBI:51797 name: 6alpha-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate alt_id: CHEBI:42519 alt_id: CHEBI:51796 def: "A faropenem(1-) that has formula C12H14NO5S." [] synonym: "(5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6alpha-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-QMWPFBOUSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:FRO "PDBeChem" is_a: CHEBI:51791 [Term] id: CHEBI:38311 name: cephem synonym: "cephems" RELATED [ChEBI:] is_a: CHEBI:27933 is_a: CHEBI:35627 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:23066 name: cephalosporin alt_id: CHEBI:3538 def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring." [] synonym: "cephalosporins" RELATED [ChEBI:] synonym: "Cephalosporin" EXACT [KEGG COMPOUND:] synonym: "C7H5NO3SR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:6762896 "PubMed citation" xref: KEGG COMPOUND:C00875 "KEGG COMPOUND" is_a: CHEBI:38311 [Term] id: CHEBI:28084 name: 3-(carbamoyloxymethyl)cephalosporin alt_id: CHEBI:1462 alt_id: CHEBI:19970 synonym: "3-(carbamoyloxymethyl)cephalosporins" RELATED [ChEBI:] synonym: "3-Carbamoyloxymethylcephem" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03674 "KEGG COMPOUND" is_a: CHEBI:23066 [Term] id: CHEBI:3515 name: cefuroxime def: "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain." [] synonym: "Cefuroxim" RELATED [ChemIDplus:] synonym: "Cefuroxime" EXACT [KEGG COMPOUND:] synonym: "cefuroximum" RELATED INN [ChemIDplus:] synonym: "Sharox" RELATED BRAND_NAME [ChemIDplus:] synonym: "cefuroximo" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephuroxime" RELATED [ChemIDplus:] synonym: "Zinacef Danmark" RELATED BRAND_NAME [ChemIDplus:] synonym: "cefuroxime" RELATED INN [ChemIDplus:] synonym: "C16H16N4O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18795089 "PubMed citation" xref: CiteXplore:17366015 "PubMed citation" xref: CiteXplore:17676080 "PubMed citation" xref: Reaxys:5783190 "Reaxys Registry Number" xref: Patent:DE2439880 "Patent" xref: CiteXplore:15828440 "PubMed citation" xref: CiteXplore:19069618 "PubMed citation" xref: CiteXplore:11168076 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: Patent:DE2706413 "Patent" xref: CiteXplore:17113884 "PubMed citation" xref: CiteXplore:17261579 "PubMed citation" xref: CiteXplore:12898829 "PubMed citation" xref: CiteXplore:12235459 "PubMed citation" xref: CiteXplore:12141712 "PubMed citation" xref: CiteXplore:17111749 "PubMed citation" xref: CiteXplore:19142482 "PubMed citation" xref: KEGG COMPOUND:C06894 "KEGG COMPOUND" xref: KEGG COMPOUND:55268-75-2 "CAS Registry Number" xref: ChemIDplus:55268-75-2 "CAS Registry Number" xref: Patent:US3974153 "Patent" xref: CiteXplore:15052582 "PubMed citation" xref: CiteXplore:11322179 "PubMed citation" xref: CiteXplore:18931469 "PubMed citation" xref: CiteXplore:16341950 "PubMed citation" xref: CiteXplore:21425867 "PubMed citation" xref: Patent:US4267320 "Patent" xref: CiteXplore:18208759 "PubMed citation" xref: CiteXplore:14658923 "PubMed citation" xref: KEGG DRUG:D00262 "KEGG DRUG" xref: MetaCyc:CPD0-2069 "MetaCyc" xref: Wikipedia:Cefuroxime "Wikipedia" xref: CiteXplore:18611587 "PubMed citation" xref: CiteXplore:19411164 "PubMed citation" xref: CiteXplore:11581233 "PubMed citation" is_a: CHEBI:28084 is_a: CHEBI:24129 is_a: CHEBI:36816 [Term] id: CHEBI:47879 name: 3-hydroxymethylcephalosporin alt_id: CHEBI:13599 alt_id: CHEBI:20075 alt_id: CHEBI:1548 synonym: "3-hydroxymethylcephalosporins" RELATED [ChEBI:] synonym: "3-hydroxymethylceph-3-em-4-carboxylate" RELATED [UniProt:] synonym: "3-Hydroxymethyl ceph-3-em-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C9H8N2O5SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04448 "KEGG COMPOUND" is_a: CHEBI:23066 [Term] id: CHEBI:18065 name: deacetylcephalosporin C alt_id: CHEBI:23564 alt_id: CHEBI:4336 alt_id: CHEBI:14100 def: "A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position." [] synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetylcephalosporin C" EXACT [KEGG COMPOUND:] synonym: "C14H19N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCFYHBHOFBVIV-JWKOBGCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03112 "KEGG COMPOUND" xref: KEGG COMPOUND:1476-46-6 "CAS Registry Number" is_a: CHEBI:47879 relationship: is_conjugate_acid_of CHEBI:58366 [Term] id: CHEBI:23064 name: cephalosporanic acid def: "A cephalosporin that has formula C10H11NO5S." [] synonym: "(6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGBFLZPYDUKSPT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23066 [Term] id: CHEBI:15776 name: cephalosporin C alt_id: CHEBI:23065 alt_id: CHEBI:13953 alt_id: CHEBI:3539 def: "A cephalosporin antibiotic, carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "Cephalosporin C" EXACT [KEGG COMPOUND:] synonym: "C16H21N3O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21866341 "PubMed citation" xref: CiteXplore:19787461 "PubMed citation" xref: Beilstein:65348 "Beilstein Registry Number" xref: CiteXplore:14370161 "PubMed citation" xref: CiteXplore:20171092 "PubMed citation" xref: CiteXplore:20391764 "PubMed citation" xref: CiteXplore:21219942 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: Reaxys:65348 "Reaxys Registry Number" xref: CiteXplore:13315229 "PubMed citation" xref: ChEMBL:599982 "ChEMBL COMPOUND" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:C00916 "KEGG COMPOUND" xref: KEGG COMPOUND:61-24-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:23064 is_a: CHEBI:23066 relationship: is_conjugate_acid_of CHEBI:57511 relationship: has_role CHEBI:22582 [Term] id: CHEBI:18229 name: deacetoxycephalosporin C alt_id: CHEBI:14097 alt_id: CHEBI:4334 def: "A cephalosporin that has formula C14H19N3O6S." [] synonym: "Desacetoxycephalosphorin C" RELATED [ChemIDplus:] synonym: "De(acetyloxy)cephalosporin C" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetoxycephalosporin C" EXACT [KEGG COMPOUND:] synonym: "DAOC" RELATED [KEGG COMPOUND:] synonym: "C14H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQIJOYQWYKBOW-JWKOBGCHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26924-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C06565 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15776 is_a: CHEBI:23066 relationship: is_conjugate_acid_of CHEBI:58415 [Term] id: CHEBI:41425 name: (7R)-7-(4-carboxybutanamido)cephalosporanic acid def: "A cephalosporin that has formula C15H18N2O8S." [] synonym: "7-Glutarylaminocephalosporanate" RELATED [KEGG COMPOUND:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID" RELATED [PDBeChem:] synonym: "(7R)-7-(4-Carboxybutanamido)cephalosporanate" RELATED [KEGG COMPOUND:] synonym: "Glutaryl-7-aca" RELATED [ChemIDplus:] synonym: "Gl-7-Aca" RELATED [ChemIDplus:] synonym: "Glutaryl-7-aminocephalosporanic acid" RELATED [ChemIDplus:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [PDBeChem:] synonym: "C15H18N2O8S" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXUSDMGLUJZNFO-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CEN "PDBeChem" xref: Beilstein:1183847 "Beilstein Registry Number" xref: KEGG COMPOUND:C15666 "KEGG COMPOUND" xref: ChemIDplus:27920-90-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:23064 relationship: is_conjugate_acid_of CHEBI:58693 is_a: CHEBI:23066 [Term] id: CHEBI:3503 name: cefpirome is_a: CHEBI:37940 is_a: CHEBI:23066 is_a: CHEBI:38099 [Term] id: CHEBI:3496 name: cefoselis is_a: CHEBI:38418 is_a: CHEBI:26410 is_a: CHEBI:23066 [Term] id: CHEBI:29007 name: ceftriaxone alt_id: CHEBI:446214 alt_id: CHEBI:23059 alt_id: CHEBI:3513 def: "A cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." [] synonym: "ceftriaxonum" RELATED INN [ChemIDplus:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "ceftriaxona" RELATED INN [ChemIDplus:] synonym: "ceftriaxone" RELATED INN [KEGG DRUG:] synonym: "C18H18N8O7S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17216959 "PubMed citation" xref: CiteXplore:12426628 "PubMed citation" xref: CiteXplore:18473104 "PubMed citation" xref: CiteXplore:11529382 "PubMed citation" xref: CiteXplore:16185184 "PubMed citation" xref: CiteXplore:12868545 "PubMed citation" xref: Wikipedia:Ceftriaxone "Wikipedia" xref: CiteXplore:16602117 "PubMed citation" xref: CiteXplore:11067716 "PubMed citation" xref: CiteXplore:19625514 "PubMed citation" xref: CiteXplore:19649758 "PubMed citation" xref: CiteXplore:12797390 "PubMed citation" xref: CiteXplore:18676229 "PubMed citation" xref: CiteXplore:18246742 "PubMed citation" xref: CiteXplore:11985490 "PubMed citation" xref: CiteXplore:19496200 "PubMed citation" xref: CiteXplore:17347554 "PubMed citation" xref: KEGG COMPOUND:73384-59-5 "CAS Registry Number" xref: ChemIDplus:73384-59-5 "CAS Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:11760218 "PubMed citation" xref: CiteXplore:18773080 "PubMed citation" xref: CiteXplore:15106316 "PubMed citation" xref: CiteXplore:19367098 "PubMed citation" xref: CiteXplore:19008722 "PubMed citation" xref: CiteXplore:12711894 "PubMed citation" xref: CiteXplore:11815759 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: Reaxys:6495519 "Reaxys Registry Number" xref: CiteXplore:18484523 "PubMed citation" xref: CiteXplore:17367972 "PubMed citation" xref: CiteXplore:16734965 "PubMed citation" xref: CiteXplore:11642230 "PubMed citation" xref: CiteXplore:15828439 "PubMed citation" xref: CiteXplore:15846537 "PubMed citation" xref: CiteXplore:12830336 "PubMed citation" xref: CiteXplore:17226043 "PubMed citation" xref: CiteXplore:11856984 "PubMed citation" xref: CiteXplore:11875753 "PubMed citation" xref: CiteXplore:17592517 "PubMed citation" xref: CiteXplore:16161754 "PubMed citation" xref: CiteXplore:18611641 "PubMed citation" xref: CiteXplore:15225244 "PubMed citation" xref: CiteXplore:16118675 "PubMed citation" xref: CiteXplore:21425867 "PubMed citation" xref: KEGG DRUG:D07659 "KEGG DRUG" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:11285492 "PubMed citation" xref: MetaCyc:CPD-12294 "MetaCyc" xref: CiteXplore:15091234 "PubMed citation" xref: CiteXplore:19423473 "PubMed citation" xref: CiteXplore:17173674 "PubMed citation" xref: CiteXplore:15880392 "PubMed citation" xref: CiteXplore:12146884 "PubMed citation" xref: CiteXplore:17129840 "PubMed citation" xref: CiteXplore:16082406 "PubMed citation" xref: CiteXplore:18977704 "PubMed citation" xref: Patent:GB2022090 "Patent" xref: KEGG DRUG:73384-59-5 "CAS Registry Number" xref: Beilstein:6495519 "Beilstein Registry Number" xref: ChEMBL:183724 "ChEMBL COMPOUND" xref: CiteXplore:15886468 "PubMed citation" xref: CiteXplore:11432680 "PubMed citation" xref: CiteXplore:11605716 "PubMed citation" xref: CiteXplore:15499067 "PubMed citation" xref: Patent:US4327210 "Patent" xref: ChEMBL:16640341 "PubMed citation" xref: KEGG COMPOUND:C06683 "KEGG COMPOUND" is_a: CHEBI:23066 is_a: CHEBI:39410 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53658 is_a: CHEBI:38418 relationship: has_role CHEBI:35625 is_a: CHEBI:36816 [Term] id: CHEBI:3547 name: cephradine def: "A cephalosporin with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton." [] synonym: "CED" RELATED [KEGG DRUG:] synonym: "7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid" RELATED [ChemIDplus:] synonym: "Cephradin" RELATED [ChemIDplus:] synonym: "Velosef" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Cefradine" RELATED [KEGG COMPOUND:] synonym: "Sefril" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "Eskacef" RELATED [ChemIDplus:] synonym: "Cephradine" EXACT [KEGG COMPOUND:] synonym: "cefradina" RELATED INN [ChemIDplus:] synonym: "cefradine" RELATED INN [ChEBI:] synonym: "cefradinum" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "Anspor" RELATED [KEGG DRUG:] synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4211105 "Beilstein Registry Number" xref: KEGG COMPOUND:38821-53-3 "CAS Registry Number" xref: Reaxys:4211105 "Reaxys Registry Number" xref: DrugBank:DB01333 "DrugBank" xref: KEGG DRUG:D00264 "KEGG DRUG" xref: CiteXplore:9131470 "PubMed citation" xref: ChemIDplus:38821-53-3 "CAS Registry Number" xref: ChEMBL:554576 "ChEMBL COMPOUND" xref: CiteXplore:2083978 "PubMed citation" xref: Wikipedia:Cephradine "Wikipedia" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3489 name: cefmetazole def: "A cephalosporin antibiotic." [] synonym: "cefmetazolo" RELATED INN [DrugBank:] synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "cefmetazole" RELATED INN [KEGG DRUG:] synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefmetazolum" RELATED INN [DrugBank:] synonym: "C15H17N7O5S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00274 "DrugBank" xref: ChemIDplus:56796-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C08103 "KEGG COMPOUND" xref: KEGG COMPOUND:56796-20-4 "CAS Registry Number" xref: Beilstein:5406306 "Beilstein Registry Number" xref: CiteXplore:2416589 "PubMed citation" xref: KEGG DRUG:D00910 "KEGG DRUG" xref: ChEMBL:775146 "ChEMBL COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:52439 [Term] id: CHEBI:3491 name: cefonicid def: "A cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "cefonicid" RELATED INN [KEGG DRUG:] synonym: "cefonicidum" RELATED INN [DrugBank:] synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefonicid" EXACT [KEGG COMPOUND:] synonym: "cefonicido" RELATED INN [DrugBank:] synonym: "C18H18N6O8S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cefonicid "Wikipedia" xref: Patent:DE2611270 "Patent" xref: Beilstein:8175049 "Beilstein Registry Number" xref: KEGG COMPOUND:C06882 "KEGG COMPOUND" xref: Patent:US4048311 "Patent" xref: DrugBank:DB01328 "DrugBank" xref: CiteXplore:21425867 "PubMed citation" xref: Patent:US4093723 "Patent" xref: ChEMBL:554514 "ChEMBL COMPOUND" xref: CiteXplore:12041774 "PubMed citation" xref: KEGG DRUG:D07644 "KEGG DRUG" xref: ChemIDplus:61270-58-4 "CAS Registry Number" xref: Reaxys:8175049 "Reaxys Registry Number" xref: Patent:US4159373 "Patent" is_a: CHEBI:23066 relationship: is_conjugate_acid_of CHEBI:52441 [Term] id: CHEBI:3534 name: cephalexin def: "A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract." [] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefalexine" RELATED INN [ChemIDplus:] synonym: "Cepexin" RELATED [ChemIDplus:] synonym: "Celexin" RELATED [ChemIDplus:] synonym: "Cepastar" RELATED [ChemIDplus:] synonym: "cefalexina" RELATED INN [ChemIDplus:] synonym: "Cephacillin" RELATED [ChemIDplus:] synonym: "CEX" RELATED [KEGG DRUG:] synonym: "Ceporexin" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "cefalexinum" RELATED INN [ChemIDplus:] synonym: "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid" RELATED [ChemIDplus:] synonym: "Cefalexin" RELATED [KEGG COMPOUND:] synonym: "C16H17N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00567 "DrugBank" xref: CiteXplore:12833570 "PubMed citation" xref: KEGG COMPOUND:C06895 "KEGG COMPOUND" xref: Reaxys:4238892 "Reaxys Registry Number" xref: KEGG DRUG:D00263 "KEGG DRUG" xref: CiteXplore:12569987 "PubMed citation" xref: Beilstein:965503 "Beilstein Registry Number" xref: KEGG COMPOUND:15686-71-2 "CAS Registry Number" xref: Patent:US3275626 "Patent" xref: CiteXplore:1384868 "PubMed citation" xref: ChemIDplus:15686-71-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: Wikipedia:Cephalexin "Wikipedia" xref: Patent:US3507861 "Patent" xref: ChEMBL:655972 "ChEMBL COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:59392 [Term] id: CHEBI:3480 name: cefamandole def: "A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side groups." [] synonym: "Cephadole" RELATED [ChemIDplus:] synonym: "cefamandol" RELATED INN [ChemIDplus:] synonym: "cefamandolum" RELATED INN [ChemIDplus:] synonym: "Cefadole" RELATED [ChemIDplus:] synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "cefamandole" RELATED INN [KEGG DRUG:] synonym: "Cephamandole" RELATED [ChemIDplus:] synonym: "L-Cefamandole" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid" RELATED [ChemIDplus:] synonym: "C18H18N6O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2018600 "Patent" xref: KEGG COMPOUND:34444-01-4 "CAS Registry Number" xref: Wikipedia:Cefamandole_Nafate "Wikipedia" xref: Patent:US3840531 "Patent" xref: CiteXplore:12833570 "PubMed citation" xref: KEGG DRUG:D02344 "KEGG DRUG" xref: KEGG DRUG:34444-01-4 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: ChEMBL:280228 "ChEMBL COMPOUND" xref: ChemIDplus:34444-01-4 "CAS Registry Number" xref: Patent:US3641021 "Patent" xref: Patent:DE2312997 "Patent" xref: DrugBank:DB01326 "DrugBank" xref: DrugBank:34444-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C06879 "KEGG COMPOUND" xref: Beilstein:5406309 "Beilstein Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53652 [Term] id: CHEBI:53654 name: O-formylcefamandole def: "A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." [] synonym: "(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N6O6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRJHESVQVSRQEX-SUYBPPKGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57268-80-1 "CAS Registry Number" xref: ChEMBL:775169 "ChEMBL COMPOUND" xref: Beilstein:5406414 "Beilstein Registry Number" is_a: CHEBI:23066 [Term] id: CHEBI:3537 name: cefaloridine alt_id: CHEBI:235235 def: "A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side groups." [] synonym: "cefaloridina" RELATED INN [ChemIDplus:] synonym: "3-(pyridinium-1-ylmethyl)-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephaloridine" RELATED [KEGG COMPOUND:] synonym: "N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate" RELATED [ChemIDplus:] synonym: "cefaloridine" RELATED INN [KEGG DRUG:] synonym: "Cephaloridin" RELATED [ChemIDplus:] synonym: "Ceflorin" RELATED [ChemIDplus:] synonym: "cefaloridinum" RELATED INN [ChemIDplus:] synonym: "Cepalorin" RELATED [ChemIDplus:] synonym: "N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate" RELATED [ChemIDplus:] synonym: "Cephaloridinum" RELATED [ChemIDplus:] synonym: "Cepaloridin" RELATED [ChemIDplus:] synonym: "7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "(6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "Cefaloridin" RELATED [ChemIDplus:] synonym: "Cefalorizin" RELATED [ChemIDplus:] synonym: "C19H18N3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZTQZXZIADLWOZ-CRAIPNDOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12569987 "PubMed citation" xref: ChEMBL:234695 "ChEMBL COMPOUND" xref: KEGG COMPOUND:50-59-9 "CAS Registry Number" xref: Beilstein:4166301 "Beilstein Registry Number" xref: ChemIDplus:50-59-9 "CAS Registry Number" xref: KEGG DRUG:D01075 "KEGG DRUG" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:C11754 "KEGG COMPOUND" xref: KEGG DRUG:50-59-9 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:474053 name: cefazolin alt_id: CHEBI:3482 def: "A cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "Cephamezine" RELATED [ChemIDplus:] synonym: "cefazolina" RELATED INN [ChemIDplus:] synonym: "cefazoline" RELATED INN [ChemIDplus:] synonym: "CEZ" RELATED [ChEBI:] synonym: "Cephazoline" RELATED [ChemIDplus:] synonym: "Cefamezin" RELATED [ChemIDplus:] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefazolin" RELATED INN [ChemIDplus:] synonym: "cefazolinum" RELATED INN [ChemIDplus:] synonym: "Cephazolin" RELATED [ChemIDplus:] synonym: "Cephazolidin" RELATED [ChemIDplus:] synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C14H14N8O4S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01327 "DrugBank" xref: CiteXplore:6176550 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: Reaxys:4169371 "Reaxys Registry Number" xref: DrugBank:25953-19-9 "CAS Registry Number" xref: ChemIDplus:25953-19-9 "CAS Registry Number" xref: KEGG DRUG:25953-19-9 "CAS Registry Number" xref: Beilstein:4169371 "Beilstein Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: Patent:US3516997 "Patent" xref: KEGG DRUG:D02299 "KEGG DRUG" xref: KEGG COMPOUND:25953-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C06880 "KEGG COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53657 [Term] id: CHEBI:3479 name: cefadroxil def: "A cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] synonym: "CDX" RELATED [KEGG DRUG:] synonym: "Cefadroxil anhydrous" RELATED [ChemIDplus:] synonym: "cefadroxilum" RELATED INN [ChemIDplus:] synonym: "Cephadroxil" RELATED [ChemIDplus:] synonym: "Cefadroxil" EXACT [KEGG DRUG:] synonym: "cefadroxilo" RELATED INN [ChemIDplus:] synonym: "D-Cefadroxil" RELATED [ChemIDplus:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C16H17N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50370-12-2 "CAS Registry Number" xref: Patent:US3489752 "Patent" xref: CiteXplore:12833570 "PubMed citation" xref: Reaxys:5393893 "Reaxys Registry Number" xref: KEGG DRUG:D00257 "KEGG DRUG" xref: CiteXplore:21425867 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG DRUG:50370-12-2 "CAS Registry Number" xref: Beilstein:5933893 "Beilstein Registry Number" xref: DrugBank:DB01140 "DrugBank" xref: Patent:DE2216113 "Patent" xref: Patent:US3816253 "Patent" xref: KEGG COMPOUND:C06878 "KEGG COMPOUND" xref: Wikipedia:Cefadroxil "Wikipedia" xref: Patent:NL6812382 "Patent" xref: ChEMBL:585902 "ChEMBL COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53669 [Term] id: CHEBI:204928 name: cefotaxime alt_id: CHEBI:112504 alt_id: CHEBI:3497 alt_id: CHEBI:41475 def: "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "cefotaximum" RELATED INN [ChemIDplus:] synonym: "cefotaxima" RELATED INN [ChemIDplus:] synonym: "cefotaxime" RELATED INN [KEGG DRUG:] synonym: "Cephotaxime" RELATED [ChemIDplus:] synonym: "C16H17N5O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15969234 "PubMed citation" xref: CiteXplore:17006042 "PubMed citation" xref: CiteXplore:15164972 "PubMed citation" xref: Wikipedia:Cefotaxime "Wikipedia" xref: CiteXplore:17386217 "PubMed citation" xref: CiteXplore:18611527 "PubMed citation" xref: CiteXplore:11061623 "PubMed citation" xref: Reaxys:1096643 "Reaxys Registry Number" xref: CiteXplore:21425867 "PubMed citation" xref: CiteXplore:14512220 "PubMed citation" xref: CiteXplore:19741292 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: ChEMBL:658106 "ChEMBL COMPOUND" xref: CiteXplore:11034276 "PubMed citation" xref: CiteXplore:15361989 "PubMed citation" xref: ChEMBL:11677129 "PubMed citation" xref: ChEMBL:10866367 "PubMed citation" xref: ChEMBL:1635063 "PubMed citation" xref: KEGG DRUG:63527-52-6 "CAS Registry Number" xref: ChemIDplus:63527-52-6 "CAS Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: Patent:DE2556736 "Patent" xref: Patent:DE2702501 "Patent" xref: CiteXplore:1502708 "PubMed citation" xref: KEGG COMPOUND:C06885 "KEGG COMPOUND" xref: KEGG COMPOUND:63527-52-6 "CAS Registry Number" xref: KEGG DRUG:D07647 "KEGG DRUG" xref: DrugBank:DB00493 "DrugBank" xref: Beilstein:1096643 "Beilstein Registry Number" xref: Patent:US4098888 "Patent" xref: Patent:US4152432 "Patent" xref: DrugBank:63527-52-6 "CAS Registry Number" xref: PDBeChem:CE3 "PDBeChem" is_a: CHEBI:38418 is_a: CHEBI:36816 is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53670 [Term] id: CHEBI:3508 name: ceftazidime def: "A cephalosporin bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] synonym: "ceftazidime" RELATED INN [KEGG DRUG:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "CAZ" RELATED [KEGG DRUG:] synonym: "ceftazidimum" RELATED INN [DrugBank:] synonym: "Ceftazidime anhydrous" RELATED [ChemIDplus:] synonym: "ceftazidima" RELATED INN [DrugBank:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C22H22N6O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12048030 "PubMed citation" xref: KEGG DRUG:72558-82-8 "CAS Registry Number" xref: Beilstein:5475149 "Beilstein Registry Number" xref: KEGG COMPOUND:C06889 "KEGG COMPOUND" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:16501927 "PubMed citation" xref: CiteXplore:12523657 "PubMed citation" xref: CiteXplore:11815759 "PubMed citation" xref: DrugBank:DB00438 "DrugBank" xref: Patent:DE2921316 "Patent" xref: KEGG COMPOUND:72558-82-8 "CAS Registry Number" xref: CiteXplore:15913752 "PubMed citation" xref: CiteXplore:19810175 "PubMed citation" xref: CiteXplore:15618675 "PubMed citation" xref: CiteXplore:15687217 "PubMed citation" xref: CiteXplore:18926104 "PubMed citation" xref: CiteXplore:11605815 "PubMed citation" xref: CiteXplore:15528892 "PubMed citation" xref: ChemIDplus:72558-82-8 "CAS Registry Number" xref: Wikipedia:Ceftazidime "Wikipedia" xref: CiteXplore:11284241 "PubMed citation" xref: CiteXplore:14961139 "PubMed citation" xref: CiteXplore:18611568 "PubMed citation" xref: CiteXplore:11591698 "PubMed citation" xref: Patent:US4258041 "Patent" xref: CiteXplore:16956383 "PubMed citation" xref: Reaxys:5475149 "Reaxys Registry Number" xref: CiteXplore:16092041 "PubMed citation" xref: CiteXplore:11252323 "PubMed citation" xref: CiteXplore:12120880 "PubMed citation" xref: KEGG DRUG:D07654 "KEGG DRUG" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:53676 is_a: CHEBI:36816 relationship: has_role CHEBI:50696 [Term] id: CHEBI:3478 name: cefaclor alt_id: CHEBI:472656 def: "A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] synonym: "CCL" RELATED [KEGG DRUG:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefaclor anhydrous" RELATED [ChemIDplus:] synonym: "Cefaclor" EXACT [KEGG COMPOUND:] synonym: "cefaclorum" RELATED INN [DrugBank:] synonym: "7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephaclor" RELATED [ChemIDplus:] synonym: "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "cefaclor" EXACT [ChEMBL:] synonym: "C15H14ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00256 "KEGG DRUG" xref: KEGG DRUG:53994-73-3 "CAS Registry Number" xref: Patent:DE2408698 "Patent" xref: KEGG COMPOUND:53994-73-3 "CAS Registry Number" xref: CiteXplore:18969055 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: ChemIDplus:53994-73-3 "CAS Registry Number" xref: CiteXplore:15812119 "PubMed citation" xref: Patent:US3925372 "Patent" xref: ChEMBL:129005 "ChEMBL COMPOUND" xref: Reaxys:3632473 "Reaxys Registry Number" xref: KEGG COMPOUND:C06877 "KEGG COMPOUND" xref: CiteXplore:11963587 "PubMed citation" xref: CiteXplore:10930630 "PubMed citation" xref: Wikipedia:Cefaclor "Wikipedia" xref: CiteXplore:12485718 "PubMed citation" xref: DrugBank:DB00833 "DrugBank" xref: DrugBank:53994-73-3 "CAS Registry Number" xref: Beilstein:3632473 "Beilstein Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:554446 name: cephapirin alt_id: CHEBI:3544 def: "A cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms." [] synonym: "CEPR" RELATED [KEGG DRUG:] synonym: "(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefapirine" RELATED INN [DrugBank:] synonym: "cefapirina" RELATED INN [DrugBank:] synonym: "cefapirinum" RELATED INN [DrugBank:] synonym: "Cephapirine" RELATED [DrugBank:] synonym: "Cefaprin" RELATED [DrugBank:] synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEBI:] synonym: "cefapirin" RELATED INN [ChemIDplus:] synonym: "C17H17N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cephapirin "Wikipedia" xref: Beilstein:4031996 "Beilstein Registry Number" xref: Reaxys:4031966 "Reaxys Registry Number" xref: KEGG DRUG:D07636 "KEGG DRUG" xref: KEGG COMPOUND:C06896 "KEGG COMPOUND" xref: ChemIDplus:21593-23-7 "CAS Registry Number" xref: KEGG COMPOUND:21593-23-7 "CAS Registry Number" xref: DrugBank:DB01139 "DrugBank" xref: CiteXplore:2083978 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:59217 is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:34613 name: cefaloglycin alt_id: CHEBI:164514 def: "A cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group." [] synonym: "3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefaloglicina" RELATED INN [ChemIDplus:] synonym: "Cephaloglycine" RELATED [ChemIDplus:] synonym: "Cefaloglycinum" RELATED INN [ChemIDplus:] synonym: "CEG" RELATED [KEGG DRUG:] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-Cephaloglycin" RELATED [ChemIDplus:] synonym: "7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "Cephaoglycin acid" RELATED [ChemIDplus:] synonym: "D-Cephaloglycine" RELATED [ChemIDplus:] synonym: "Cefaloglycine" RELATED INN [ChemIDplus:] synonym: "7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "C18H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUBBGQLTSCSAON-PBFPGSCMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:774922 "ChEMBL COMPOUND" xref: Wikipedia:Cephaloglycin "Wikipedia" xref: KEGG COMPOUND:C13440 "KEGG COMPOUND" xref: KEGG DRUG:D01949 "KEGG DRUG" xref: DrugBank:DB00689 "DrugBank" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:3577-01-3 "CAS Registry Number" xref: ChemIDplus:3577-01-3 "CAS Registry Number" xref: Beilstein:5405868 "Beilstein Registry Number" xref: ChEMBL:6631918 "PubMed citation" is_a: CHEBI:23066 relationship: has_role CHEBI:22582 [Term] id: CHEBI:55488 name: cefuzonam def: "A second generation cephalosporin antibiotic." [] synonym: "cefuzoname" RELATED [ChemIDplus:] synonym: "cefuzonam" RELATED INN [ChemIDplus:] synonym: "cefuzonamum" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15N7O5S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHKZHZLDMQGFF-ZSDSSEDPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1177403 "ChEMBL COMPOUND" xref: Beilstein:6030288 "Beilstein Registry Number" xref: KEGG DRUG:D03432 "KEGG DRUG" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG DRUG:82219-78-1 "CAS Registry Number" xref: ChemIDplus:82219-78-1 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:55494 [Term] id: CHEBI:553473 name: ceftizoxime alt_id: CHEBI:3511 alt_id: CHEBI:112105 def: "A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position." [] synonym: "ceftizoxima" RELATED INN [ChemIDplus:] synonym: "syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "ceftizoximum" RELATED INN [ChemIDplus:] synonym: "ceftizoxime" RELATED INN [ChemIDplus:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ceftizoxime" EXACT [KEGG COMPOUND:] synonym: "CEFIZOX" RELATED [ChEMBL:] synonym: "7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "CEFTIZOXIME" EXACT [ChEMBL:] synonym: "C13H13N5O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07658 "KEGG DRUG" xref: DrugBank:DB01332 "DrugBank" xref: Beilstein:5777502 "Beilstein Registry Number" xref: ChemIDplus:68401-81-0 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:C06890 "KEGG COMPOUND" xref: KEGG COMPOUND:68401-81-0 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:55498 [Term] id: CHEBI:55490 name: cefmenoxime def: "A third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position." [] synonym: "cefmenoxime" RELATED INN [ChemIDplus:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefmenoxima" RELATED INN [ChemIDplus:] synonym: "cefmenoximum" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)" RELATED [DrugBank:] synonym: "C16H17N9O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775175 "ChEMBL COMPOUND" xref: Patent:DE2713272 "Patent" xref: Wikipedia:Cefmenoxime "Wikipedia" xref: DrugBank:65085-01-0 "CAS Registry Number" xref: DrugBank:DB00267 "DrugBank" xref: CiteXplore:1384868 "PubMed citation" xref: Patent:US4476122 "Patent" xref: KEGG DRUG:D01739 "KEGG DRUG" xref: Beilstein:5787828 "Beilstein Registry Number" xref: ChemIDplus:65085-01-0 "CAS Registry Number" xref: KEGG COMPOUND:C13206 "KEGG COMPOUND" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:55509 [Term] id: CHEBI:3507 name: cefsulodin def: "A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic." [] synonym: "cefsulodin" RELATED INN [ChemIDplus:] synonym: "Cefsulodin" EXACT [KEGG COMPOUND:] synonym: "cefsulodino" RELATED INN [ChemIDplus:] synonym: "cefsulodinum" RELATED INN [ChemIDplus:] synonym: "7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefsulodine" RELATED INN [ChemIDplus:] synonym: "C22H20N4O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYLKGLMBLAAGSC-QLVMHMETSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11253 "KEGG COMPOUND" xref: KEGG COMPOUND:62587-73-9 "CAS Registry Number" xref: KEGG DRUG:D07653 "KEGG DRUG" xref: CiteXplore:1384868 "PubMed citation" xref: ChemIDplus:62587-73-9 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3493 name: cefoperazone alt_id: CHEBI:258120 def: "A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance." [] synonym: "Cefoperazone" EXACT [KEGG COMPOUND:] synonym: "(6R,7R)-7-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefoperazono" RELATED INN [ChemIDplus:] synonym: "7beta-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefoperazonum" RELATED INN [ChemIDplus:] synonym: "CPZ" RELATED [KEGG DRUG:] synonym: "(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:] synonym: "cefoperazone" RELATED INN [ChemIDplus:] synonym: "C25H27N9O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15?,16-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01329 "DrugBank" xref: KEGG DRUG:D07645 "KEGG DRUG" xref: KEGG COMPOUND:62893-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06883 "KEGG COMPOUND" xref: CiteXplore:1384868 "PubMed citation" xref: ChemIDplus:62893-19-0 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3495 name: ceforanide def: "A second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species." [] synonym: "7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid" RELATED [IUPAC:] synonym: "ceforanido" RELATED INN [ChemIDplus:] synonym: "Ceforanide" EXACT [KEGG COMPOUND:] synonym: "(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ceforanidum" RELATED INN [ChemIDplus:] synonym: "7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:] synonym: "ceforanide" RELATED INN [ChemIDplus:] synonym: "C20H21N7O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06884 "KEGG COMPOUND" xref: KEGG COMPOUND:60925-61-3 "CAS Registry Number" xref: Beilstein:5399626 "Beilstein Registry Number" xref: Patent:US4410522 "Patent" xref: Wikipedia:Ceforanide "Wikipedia" xref: Patent:BE837682 "Patent" xref: ChEMBL:774997 "ChEMBL COMPOUND" xref: DrugBank:DB00923 "DrugBank" xref: KEGG DRUG:D00259 "KEGG DRUG" xref: ChemIDplus:60925-61-3 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:355510 name: cefotiam def: "A cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria." [] synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "cefotiamum" RELATED INN [ChemIDplus:] synonym: "cefotiam" RELATED INN [ChemIDplus:] synonym: "CEFOTIAM" EXACT [ChEMBL:] synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23N9O4S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYQDKDWGWDOFFU-IUODEOHRSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2458695 "Patent" xref: ChEMBL:6341590 "PubMed citation" xref: KEGG DRUG:D07648 "KEGG DRUG" xref: Wikipedia:Cefotiam "Wikipedia" xref: ChemIDplus:61622-34-2 "CAS Registry Number" xref: Patent:US4080498 "Patent" xref: DrugBank:DB00229 "DrugBank" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59211 name: cefotiam hexetil ester def: "The 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam." [] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotiam hexetil" RELATED [ChemIDplus:] synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N9O7S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVFDMWZLBPUKTD-ZKRNHDOASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95761-91-4 "CAS Registry Number" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:355510 relationship: has_role CHEBI:50266 [Term] id: CHEBI:3506 name: cefprozil def: "A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections." [] synonym: "Cefprozil anhydrous" RELATED [KEGG COMPOUND:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefprozil" EXACT [KEGG COMPOUND:] synonym: "cefprozilo" RELATED INN [ChemIDplus:] synonym: "cefprozilum" RELATED INN [ChemIDplus:] synonym: "C18H19N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDLWHQDACQUCJR-PBFPGSCMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07651 "KEGG DRUG" xref: KEGG COMPOUND:92665-29-7 "CAS Registry Number" xref: ChemIDplus:92665-29-7 "CAS Registry Number" xref: Patent:DE3402642 "Patent" xref: KEGG COMPOUND:C06888 "KEGG COMPOUND" xref: Beilstein:8167198 "Beilstein Registry Number" xref: DrugBank:DB01150 "DrugBank" xref: Patent:US4520022 "Patent" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:472657 name: cefixime alt_id: CHEBI:3487 def: "A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections." [] synonym: "(-)-cefixim" RELATED [ChemIDplus:] synonym: "cefiximum" RELATED INN [ChemIDplus:] synonym: "cefixima" RELATED INN [ChemIDplus:] synonym: "7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefixime" RELATED INN [ChemIDplus:] synonym: "C16H15N5O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4409214 "Patent" xref: DrugBank:DB00671 "DrugBank" xref: KEGG DRUG:D00258 "KEGG DRUG" xref: Patent:EP30630 "Patent" xref: Beilstein:6025058 "Beilstein Registry Number" xref: ChemIDplus:79350-37-1 "CAS Registry Number" xref: ChEMBL:17116681 "PubMed citation" xref: KEGG COMPOUND:C06881 "KEGG COMPOUND" xref: KEGG COMPOUND:79350-37-1 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 [Term] id: CHEBI:3485 name: cefdinir alt_id: CHEBI:184624 def: "A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups." [] synonym: "cefdinir" RELATED INN [ChemIDplus:] synonym: "cefdinirum" RELATED INN [ChemIDplus:] synonym: "CFDN" RELATED [DrugBank:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "cefdinir" EXACT [ChEMBL:] synonym: "(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "C14H13N5O5S2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(cs1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08110 "KEGG COMPOUND" xref: Beilstein:6829362 "Beilstein Registry Number" xref: Wikipedia:Cefdinir "Wikipedia" xref: DrugBank:DB00535 "DrugBank" xref: KEGG DRUG:D00917 "KEGG DRUG" xref: Patent:BE897864 "Patent" xref: Patent:US4559334 "Patent" xref: KEGG COMPOUND:91832-40-5 "CAS Registry Number" xref: ChemIDplus:91832-40-5 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:24983 [Term] id: CHEBI:478164 name: cefepime alt_id: CHEBI:3486 alt_id: CHEBI:473919 def: "A cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] synonym: "cefepime" EXACT [ChEMBL:] synonym: "cefepime" RELATED INN [ChemIDplus:] synonym: "cefepimum" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "cefepima" RELATED INN [ChemIDplus:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefepime" EXACT [KEGG COMPOUND:] synonym: "C19H24N6O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18673128 "PubMed citation" xref: CiteXplore:11910959 "PubMed citation" xref: CiteXplore:11306793 "PubMed citation" xref: CiteXplore:11280610 "PubMed citation" xref: CiteXplore:17214092 "PubMed citation" xref: Patent:DE3307550 "Patent" xref: Beilstein:7453587 "Beilstein Registry Number" xref: Wikipedia:Cefepime "Wikipedia" xref: CiteXplore:11084674 "PubMed citation" xref: CiteXplore:19304881 "PubMed citation" xref: CiteXplore:18717040 "PubMed citation" xref: CiteXplore:11442796 "PubMed citation" xref: CiteXplore:11191931 "PubMed citation" xref: CiteXplore:14642333 "PubMed citation" xref: DrugBank:DB01413 "DrugBank" xref: CiteXplore:15978309 "PubMed citation" xref: CiteXplore:16705389 "PubMed citation" xref: CiteXplore:18154532 "PubMed citation" xref: CiteXplore:11431192 "PubMed citation" xref: CiteXplore:11964152 "PubMed citation" xref: CiteXplore:17448937 "PubMed citation" xref: CiteXplore:16930923 "PubMed citation" xref: CiteXplore:16650951 "PubMed citation" xref: CiteXplore:11328792 "PubMed citation" xref: Reaxys:7453587 "Reaxys Registry Number" xref: CiteXplore:11179650 "PubMed citation" xref: CiteXplore:15980347 "PubMed citation" xref: CiteXplore:15303411 "PubMed citation" xref: CiteXplore:21425867 "PubMed citation" xref: CiteXplore:18025111 "PubMed citation" xref: CiteXplore:19053894 "PubMed citation" xref: CiteXplore:12848746 "PubMed citation" xref: CiteXplore:16207962 "PubMed citation" xref: Patent:US4406899 "Patent" xref: CiteXplore:11864944 "PubMed citation" xref: CiteXplore:11260566 "PubMed citation" xref: CiteXplore:17323865 "PubMed citation" xref: CiteXplore:17042189 "PubMed citation" xref: CiteXplore:18651542 "PubMed citation" xref: KEGG DRUG:D02376 "KEGG DRUG" xref: CiteXplore:15830071 "PubMed citation" xref: CiteXplore:14628573 "PubMed citation" xref: CiteXplore:17625777 "PubMed citation" xref: CiteXplore:15494381 "PubMed citation" xref: CiteXplore:11303846 "PubMed citation" xref: KEGG COMPOUND:C08111 "KEGG COMPOUND" xref: KEGG COMPOUND:88040-23-7 "CAS Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_base_of CHEBI:59349 is_a: CHEBI:36816 [Term] id: CHEBI:59349 name: cefepime(1+) def: "The conjugate acid of cefepime." [] synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefepime conjugate acid" RELATED [ChEBI:] synonym: "C19H25N6O5S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:490442 "ChEMBL COMPOUND" xref: Beilstein:5196242 "Beilstein Registry Number" is_a: CHEBI:23066 relationship: is_conjugate_acid_of CHEBI:478164 [Term] id: CHEBI:3499 name: cefotetan alt_id: CHEBI:558729 def: "A semi-synthetic cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms." [] synonym: "7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid" RELATED [ChemIDplus:] synonym: "Cefotetan" EXACT [KEGG COMPOUND:] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotetan" RELATED INN [ChemIDplus:] synonym: "cefotetanum" RELATED INN [ChemIDplus:] synonym: "cefotetan" EXACT [ChEMBL:] synonym: "C17H17N7O8S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00260 "KEGG DRUG" xref: DrugBank:DB01330 "DrugBank" xref: KEGG COMPOUND:69712-56-7 "CAS Registry Number" xref: ChemIDplus:69712-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C06886 "KEGG COMPOUND" xref: Wikipedia:Cefotetan "Wikipedia" xref: Patent:DE2824559 "Patent" xref: Beilstein:5697364 "Beilstein Registry Number" xref: Patent:US4263432 "Patent" xref: ChEMBL:17664321 "PubMed citation" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:59358 [Term] id: CHEBI:15838 name: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid alt_id: CHEBI:20773 alt_id: CHEBI:12248 alt_id: CHEBI:2254 def: "A cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position." [] synonym: "(7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid" RELATED [ChEBI:] synonym: "(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate" RELATED [KEGG COMPOUND:] synonym: "7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate" RELATED [KEGG COMPOUND:] synonym: "C16H18N2O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKRMDFPJXIVYCZ-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5395497 "Beilstein Registry Number" xref: KEGG COMPOUND:C04712 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57536 is_a: CHEBI:23066 [Term] id: CHEBI:63214 name: cefodizime def: "A cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively." [] synonym: "cefodizima" RELATED INN [ChemIDplus:] synonym: "cefodizime" RELATED INN [KEGG DRUG:] synonym: "cefodizimum" RELATED INN [ChemIDplus:] synonym: "CDZM" RELATED [KEGG DRUG:] synonym: "7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "C20H20N6O7S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDZKBRJLTGRPSS-BGZQYGJUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69739-16-8 "CAS Registry Number" xref: Patent:BE865632 "Patent" xref: Patent:US4278793 "Patent" xref: CiteXplore:2795858 "PubMed citation" xref: Reaxys:5789079 "Reaxys Registry Number" xref: CiteXplore:21425867 "PubMed citation" xref: CiteXplore:18830875 "PubMed citation" xref: KEGG DRUG:D07643 "KEGG DRUG" xref: CiteXplore:21518570 "PubMed citation" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:59997 is_a: CHEBI:38418 is_a: CHEBI:36816 [Term] id: CHEBI:42709 name: [(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino\}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is_a: CHEBI:38311 is_a: CHEBI:38418 [Term] id: CHEBI:55429 name: cephamycin def: "Any member of the cephamycin sub-group of cephem antibiotics, differing from cephalosporins in possessing a methoxy group at the 7alpha-position of the cephem nucleus, and in being resistant to beta-lactamase." [] synonym: "cephamycins" RELATED [ChEBI:] synonym: "C8H7NO4SR2" RELATED FORMULA [ChEBI:] synonym: "CO[C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1107228 "PubMed citation" is_a: CHEBI:38311 [Term] id: CHEBI:3543 name: cephamycin C def: "One of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3." [] synonym: "cephemimycin" RELATED [ChEBI:] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(5R)-5-amino-5-carboxypentanamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7S)-3-[[(aminocarbonyl)oxy]methyl]-7alpha-[[(R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEBI:] synonym: "antibiotic A-16886B" RELATED [ChEBI:] synonym: "antibiotic 842A" RELATED [ChEBI:] synonym: "A 16886B" RELATED [ChemIDplus:] synonym: "Cephamycin C" EXACT [KEGG COMPOUND:] synonym: "antibiotic A-16886I" RELATED [ChEBI:] synonym: "antibiotic WS-3442C" RELATED [ChEBI:] synonym: "A-16886B" RELATED [ChemIDplus:] synonym: "A16886B" RELATED [ChEBI:] synonym: "7-[(5-amino-5-carboxypentanoyl)amino]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22N4O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXWBXEWUSAABOA-VXSYNFHWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38429-35-5 "CAS Registry Number" xref: CiteXplore:7419473 "PubMed citation" xref: KEGG COMPOUND:C06566 "KEGG COMPOUND" xref: Beilstein:5406186 "Beilstein Registry Number" is_a: CHEBI:55429 [Term] id: CHEBI:209807 name: cefoxitin alt_id: CHEBI:658070 alt_id: CHEBI:471714 alt_id: CHEBI:41436 alt_id: CHEBI:3500 def: "A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side groups. It is resistant to beta-lactamase." [] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephoxitin" RELATED [ChemIDplus:] synonym: "(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ceftoxitin" RELATED INN [ChemIDplus:] synonym: "Cefoxitin" EXACT [ChemIDplus:] synonym: "Rephoxitin" RELATED [ChemIDplus:] synonym: "CFX" RELATED [KEGG DRUG:] synonym: "cefoxitin" RELATED INN [KEGG DRUG:] synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "cefoxitina" RELATED INN [ChemIDplus:] synonym: "cefoxitinum" RELATED INN [ChemIDplus:] synonym: "cefoxitine" RELATED INN [ChemIDplus:] synonym: "C16H17N3O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cefoxitin "Wikipedia" xref: ChEMBL:17387156 "PubMed citation" xref: ChEMBL:17220412 "PubMed citation" xref: ChEMBL:17353248 "PubMed citation" xref: ChEMBL:17043131 "PubMed citation" xref: ChEMBL:17178800 "PubMed citation" xref: Reaxys:4216947 "Reaxys Registry Number" xref: ChEMBL:8360877 "PubMed citation" xref: ChEMBL:18070972 "PubMed citation" xref: ChEMBL:18056283 "PubMed citation" xref: ChEMBL:17923492 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: PDBeChem:CFX "PDBeChem" xref: Patent:DE2203653 "Patent" xref: Beilstein:4216947 "Beilstein Registry Number" xref: Patent:DE2129675 "Patent" xref: KEGG DRUG:D02345 "KEGG DRUG" xref: CiteXplore:12569987 "PubMed citation" xref: Patent:US4297488 "Patent" xref: DrugBank:DB01331 "DrugBank" xref: ChemIDplus:35607-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C06887 "KEGG COMPOUND" xref: KEGG COMPOUND:35607-66-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:53655 is_a: CHEBI:55429 relationship: has_role CHEBI:36047 [Term] id: CHEBI:46633 name: carbapenems is_a: CHEBI:27933 is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:46764 name: 1beta-methylcarbapenem def: "A carbapenem that has formula C7H9NO." [] synonym: "(4S,5S)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "1beta-methyl-2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1C=C[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKMONJZIUAOVEM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46633 relationship: has_functional_parent CHEBI:46765 [Term] id: CHEBI:46765 name: carbapenem def: "An organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems." [] synonym: "(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC=CN1C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBQHRLRFGPBSL-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46633 [Term] id: CHEBI:3089 name: biapenem def: "A pyrazolotriazole that has formula C15H18N4O4S." [] synonym: "(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Biapenem" EXACT [KEGG COMPOUND:] synonym: "(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C15H18N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRMBZHPJVKCOMA-YJFSRANCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:143449 "ChEMBL COMPOUND" xref: ChemIDplus:120410-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C11268 "KEGG COMPOUND" xref: Beilstein:5835582 "Beilstein Registry Number" xref: KEGG COMPOUND:120410-24-4 "CAS Registry Number" xref: Beilstein:7394875 "Beilstein Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:46633 is_a: CHEBI:50752 is_a: CHEBI:16385 [Term] id: CHEBI:471744 name: imipenem alt_id: CHEBI:5879 def: "A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup." [] synonym: "(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "N-formimidoylthienamycin" RELATED [ChemIDplus:] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Imipenem anhydrous" RELATED [KEGG COMPOUND:] synonym: "imipenemum" RELATED [ChemIDplus:] synonym: "N-formimidoyl thienamycin" RELATED [Patent:] synonym: "Imipenem" EXACT [KEGG COMPOUND:] synonym: "C12H17N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:143934 "ChEMBL COMPOUND" xref: CiteXplore:9131470 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:64221-86-9 "CAS Registry Number" xref: ChemIDplus:64221-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C06665 "KEGG COMPOUND" xref: Beilstein:434624 "Beilstein Registry Number" xref: KEGG DRUG:D04515 "KEGG DRUG" xref: Patent:US4194047 "Patent" xref: Patent:BE848545 "Patent" relationship: has_role CHEBI:36047 is_a: CHEBI:46633 [Term] id: CHEBI:51799 name: imipenem hydrate def: "A carbapenem that has formula C12H19N3O5S." [] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "imipenem" RELATED INN [ChemIDplus:] synonym: "N-formimidoyl thienamycin monohydrate" RELATED [Patent:] synonym: "C12H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSOSVVULSKVSLQ-JJVRHELESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:710112 "ChEMBL COMPOUND" xref: Beilstein:8174596 "Beilstein Registry Number" xref: Patent:JP55009090 "Patent" xref: ChemIDplus:74431-23-5 "CAS Registry Number" xref: Patent:IE48356 "Patent" xref: Wikipedia:Imipenem "Wikipedia" xref: Patent:EP6639 "Patent" is_a: CHEBI:46633 relationship: has_part CHEBI:471744 [Term] id: CHEBI:50695 name: monobactam def: "Monocyclic, bacterially produced or semisynthetic beta-lactam antibiotic. It lacks the double ring construction of the traditional beta-lactam antibiotics and can be easily synthesized." [] synonym: "monobactams" RELATED [ChEBI:] is_a: CHEBI:27933 [Term] id: CHEBI:161680 name: aztreonam alt_id: CHEBI:41008 alt_id: CHEBI:2960 def: "A synthetic monocyclic beta-lactam antibiotic (monobactam)." [] synonym: "Azactam" RELATED BRAND_NAME [DrugBank:] synonym: "aztreonam" RELATED INN [ChEBI:] synonym: "Primbactam" RELATED BRAND_NAME [DrugBank:] synonym: "aztreonam" RELATED INN [ChEBI:] synonym: "(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "aztreonamum" RELATED INN [ChemIDplus:] synonym: "(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17N5O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Aztreonam "Wikipedia" xref: CiteXplore:1384868 "PubMed citation" xref: PDBeChem:AZR "PDBeChem" xref: ChemIDplus:78110-38-0 "CAS Registry Number" xref: KEGG DRUG:D00240 "KEGG DRUG" xref: Patent:NL8100571 "Patent" xref: DrugBank:DB00355 "DrugBank" xref: KEGG COMPOUND:C06840 "KEGG COMPOUND" xref: Beilstein:3577211 "Beilstein Registry Number" is_a: CHEBI:50695 relationship: has_role CHEBI:50696 relationship: has_role CHEBI:36047 [Term] id: CHEBI:60429 name: aztreonyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of aztreonam." [] synonym: "(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aztreonyl" RELATED [ChEBI:] synonym: "C13H18N5O8S2" RELATED FORMULA [ChEBI:] xref: CiteXplore:2068466 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:161680 [Term] id: CHEBI:55486 name: carumonam def: "An N-sulfonated monobactam antibiotic." [] synonym: "carumonam" RELATED INN [ChemIDplus:] synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carumonamum" RELATED INN [ChemIDplus:] synonym: "C12H14N6O10S2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOJFJSJSIGLV-JNHMLNOCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5786139 "Beilstein Registry Number" xref: KEGG DRUG:D01560 "KEGG DRUG" xref: Patent:EP93376 "Patent" xref: ChemIDplus:87638-04-8 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: Patent:US4572801 "Patent" is_a: CHEBI:50695 relationship: has_role CHEBI:36047 relationship: is_conjugate_acid_of CHEBI:55492 [Term] id: CHEBI:55504 name: carbacephem def: "Any member of a group of synthetic antibiotics, similar to cephems but with carbon substituted for the sulfur; all possessing an acylated amine functionality at C-6 and (S,R) stereochemistry at C-6 and C-7." [] synonym: "carbacephalosporin" RELATED [ChEBI:] synonym: "carbacephems" RELATED [ChEBI:] synonym: "carbacephalosporins" RELATED [ChEBI:] synonym: "C9H8N2O4R2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C(N1C(=O)[C@@]2([H])NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9257735 "PubMed citation" is_a: CHEBI:38101 is_a: CHEBI:27171 is_a: CHEBI:27933 [Term] id: CHEBI:214480 name: loracarbef zwitterion def: "The zwitterionic form of loracarbef." [] synonym: "(6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "loracarbef" RELATED [ChEBI:] synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Loracarbef "Wikipedia" is_a: CHEBI:55504 relationship: is_tautomer_of CHEBI:47544 is_a: CHEBI:27369 [Term] id: CHEBI:47544 name: loracarbef def: "A synthetic \"carba\" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria." [] synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "loracarbef" RELATED INN [ChemIDplus:] synonym: "loracarbefum" RELATED INN [ChemIDplus:] synonym: "LORACABEF" RELATED [PDBeChem:] synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LOR "PDBeChem" xref: Beilstein:3631282 "Beilstein Registry Number" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG DRUG:76470-66-1 "CAS Registry Number" xref: KEGG DRUG:D08143 "KEGG DRUG" xref: Patent:US4708956 "Patent" xref: ChemIDplus:76470-66-1 "CAS Registry Number" xref: DrugBank:DB00447 "DrugBank" xref: Patent:EP14476 "Patent" relationship: has_role CHEBI:36047 relationship: is_tautomer_of CHEBI:214480 is_a: CHEBI:55504 relationship: is_conjugate_acid_of CHEBI:281056 [Term] id: CHEBI:281056 name: loracarbef anion def: "The conjugate base of loracarbef." [] synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "loracarbef" RELATED [ChEBI:] synonym: "C16H15ClN3O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:55504 relationship: is_conjugate_base_of CHEBI:47544 [Term] id: CHEBI:55506 name: oxacephem def: "Any member of the oxacephem sub-group of cephem antibiotics, in which the thiaazabicyclo moiety of the cephalosporins is replaced by an oxaazabicyclo moiety; and where R3 is -H or -OCH3." [] synonym: "oxacephalosporins" RELATED [ChEBI:] synonym: "oxacephems" RELATED [ChEBI:] synonym: "oxacephalosporin" RELATED [ChEBI:] synonym: "C5NO4R3" RELATED FORMULA [ChEBI:] synonym: "CC1=C(N2C(OC1)C([*])([*])C2=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:27933 is_a: CHEBI:38101 [Term] id: CHEBI:599928 name: moxalactam alt_id: CHEBI:214506 alt_id: CHEBI:7006 alt_id: CHEBI:44113 def: "An oxacephem antibiotic." [] synonym: "latamoxefum" RELATED INN [ChemIDplus:] synonym: "LMOX" RELATED [KEGG DRUG:] synonym: "Lamoxactam" RELATED [ChemIDplus:] synonym: "latamoxef" RELATED INN [ChemIDplus:] synonym: "(6R,7R)-7-{[carboxy(4-hydroxyphenyl)acetyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxa-cephem" RELATED [ChemIDplus:] synonym: "Latamoxef" RELATED [KEGG COMPOUND:] synonym: "Moxalactam" EXACT [KEGG COMPOUND:] synonym: "C20H20N6O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)c1ccc(O)cc1)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4222777 "Beilstein Registry Number" xref: Patent:DE2713370 "Patent" xref: Patent:US413486 "Patent" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG DRUG:D08109 "KEGG DRUG" xref: DrugBank:DB04570 "DrugBank" xref: ChemIDplus:64952-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C07231 "KEGG COMPOUND" xref: PDBeChem:MXL "PDBeChem" is_a: CHEBI:55506 relationship: has_role CHEBI:36047 [Term] id: CHEBI:25572 name: nocardicin synonym: "nocardicins" RELATED [ChEBI:] is_a: CHEBI:35627 is_a: CHEBI:27933 is_a: CHEBI:38777 is_a: CHEBI:24983 [Term] id: CHEBI:327119 name: azetidin-2-one def: "An unsubstituted beta-lactam compound." [] synonym: "Propiolactam" RELATED [ChemIDplus:] synonym: "azetidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Azetidinone" RELATED [ChemIDplus:] synonym: "beta-Propiolactam" RELATED [ChemIDplus:] synonym: "C3H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=MNFORVFSTILPAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:11063627 "PubMed citation" xref: ChemIDplus:930-21-2 "CAS Registry Number" xref: Gmelin:719474 "Gmelin Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: Beilstein:104563 "Beilstein Registry Number" xref: NIST Chemistry WebBook:930-21-2 "CAS Registry Number" is_a: CHEBI:35627 [Term] id: CHEBI:64509 name: oxapenam def: "A fused-ring beta-lactam system where the beta-lactam ring is fused to a 1,3-oxazolidine ring." [] synonym: "oxapenams" RELATED [ChEBI:] synonym: "C6H6NO4R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OCC(N1C(=O)C2C)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35627 [Term] id: CHEBI:64510 name: carbapenam def: "A beta-lactam in which the beta-lactam is fused to a pyrrolidine ring." [] synonym: "carbapenams" RELATED [ChEBI:] synonym: "C7H8NO3R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(N1C(=O)C2C)C(O)=O" RELATED SMILES [ChEBI:] xref: Wikipedia:Carbapenam "Wikipedia" is_a: CHEBI:35627 [Term] id: CHEBI:48947 name: clavulanic acid alt_id: CHEBI:43442 alt_id: CHEBI:3736 def: "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes." [] synonym: "MM 14151" RELATED [ChemIDplus:] synonym: "antibiotic MM 14151" RELATED [ChemIDplus:] synonym: "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "Clavulanic acid" EXACT [KEGG COMPOUND:] synonym: "clavulanic acid" RELATED INN [ChemIDplus:] synonym: "acido clavulanico" RELATED INN [ChemIDplus:] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Clavulanate" RELATED [KEGG COMPOUND:] synonym: "acide clavulanique" RELATED INN [ChemIDplus:] synonym: "acidum clavulanicum" RELATED [ChemIDplus:] synonym: "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "Clavulansaeure" RELATED [ChemIDplus:] synonym: "C8H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2517316 "Patent" xref: DrugBank:DB00766 "DrugBank" xref: Wikipedia:Clavulanic_Acid "Wikipedia" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:58001-44-8 "CAS Registry Number" xref: ChEMBL:144876 "ChEMBL COMPOUND" xref: PDBeChem:J01 "PDBeChem" xref: ChemIDplus:58001-44-8 "CAS Registry Number" xref: Beilstein:787059 "Beilstein Registry Number" xref: KEGG COMPOUND:58001-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C06662 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:487869 relationship: has_role CHEBI:35625 is_a: CHEBI:35627 [Term] id: CHEBI:23000 name: caprolactam is_a: CHEBI:24995 [Term] id: CHEBI:28579 name: epsilon-caprolactam alt_id: CHEBI:10555 alt_id: CHEBI:23936 def: "A caprolactam that has formula C6H11NO." [] synonym: "6-caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "Kaprolaktam" RELATED [ChEBI:] synonym: "epsilon-caprolactam" EXACT [NIST Chemistry WebBook:] synonym: "2-oxohexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "aminocaproic lactam" RELATED [NIST Chemistry WebBook:] synonym: "2-ketohexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "azepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-2H-azepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-Caprolactam" EXACT [KEGG COMPOUND:] synonym: "C6H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBKVHLHDHHXQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:109969 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:105-60-2 "CAS Registry Number" xref: ChemIDplus:105-60-2 "CAS Registry Number" xref: Gmelin:101802 "Gmelin Registry Number" xref: Beilstein:106934 "Beilstein Registry Number" xref: KEGG COMPOUND:105-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C06593 "KEGG COMPOUND" xref: ChEBI:c0432 "UM-BBD compID" is_a: CHEBI:23000 [Term] id: CHEBI:19471 name: 2-aminohexano-6-lactam def: "A caprolactam that has formula C6H12N2O." [] synonym: "3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-epsilon-caprolactam" RELATED [UniProt:] synonym: "3-aminohexahydro-2H-azepin-2-one" RELATED [ChemIDplus:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "NC1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:671-42-1 "CAS Registry Number" xref: Beilstein:80945 "Beilstein Registry Number" is_a: CHEBI:23000 relationship: has_functional_parent CHEBI:28579 [Term] id: CHEBI:29090 name: D-2-aminohexano-6-lactam alt_id: CHEBI:4078 alt_id: CHEBI:20889 alt_id: CHEBI:12885 def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." [] synonym: "D-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "(3R)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:154227 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05328 "KEGG COMPOUND" xref: Beilstein:471536 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:17342 relationship: is_conjugate_base_of CHEBI:58609 is_a: CHEBI:19471 [Term] id: CHEBI:1237 name: oxazolidin-2-one is_a: CHEBI:38329 is_a: CHEBI:37581 is_a: CHEBI:24995 [Term] id: CHEBI:3619 name: chlormezanone def: "1,3-Thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being was discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions." [] synonym: "2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-chlormezanone" RELATED [ChemIDplus:] synonym: "chlormethazanone" RELATED [ChemIDplus:] synonym: "chlormezanona" RELATED INN [ChemIDplus:] synonym: "2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChemIDplus:] synonym: "chlormezanone" RELATED INN [ChemIDplus:] synonym: "2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChemIDplus:] synonym: "chlormezanonum" RELATED INN [ChemIDplus:] synonym: "C11H12ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Chlormezanone "Wikipedia" xref: ChEMBL:774665 "ChEMBL COMPOUND" xref: Patent:GB815203 "Patent" xref: KEGG DRUG:80-77-3 "CAS Registry Number" xref: ChemIDplus:80-77-3 "CAS Registry Number" xref: DrugBank:DB01178 "DrugBank" xref: KEGG DRUG:D00268 "KEGG DRUG" xref: Beilstein:23033 "Beilstein Registry Number" is_a: CHEBI:46975 is_a: CHEBI:24995 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:51371 [Term] id: CHEBI:59467 name: (R)-chlormezanone def: "The (R)-enantiomer of chlormezanone." [] synonym: "(2R)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:] synonym: "(R)-chlormethazanone" RELATED [ChEBI:] synonym: "(2R)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chlormezanona" RELATED INN [ChemIDplus:] synonym: "chlormezanonum" RELATED INN [ChemIDplus:] synonym: "chlormezanone" RELATED INN [ChemIDplus:] synonym: "(2R)-2-(p-chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:] synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:] synonym: "CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1221012 "ChEMBL COMPOUND" xref: DrugBank:DB01178 "DrugBank" is_a: CHEBI:3619 relationship: is_enantiomer_of CHEBI:59468 [Term] id: CHEBI:59468 name: (S)-chlormezanone def: "The (S)-enantiomer of chlormezanone." [] synonym: "(2S)-2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:] synonym: "(2S)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:] synonym: "(S)-chlormethazanone" RELATED [ChEBI:] synonym: "chlormezanona" RELATED INN [ChemIDplus:] synonym: "chlormezanone" RELATED INN [ChemIDplus:] synonym: "chlormezanonum" RELATED INN [ChemIDplus:] synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:896186 "ChEMBL COMPOUND" xref: DrugBank:DB01178 "DrugBank" is_a: CHEBI:3619 relationship: is_enantiomer_of CHEBI:59467 [Term] id: CHEBI:31401 name: cilostazol alt_id: CHEBI:150440 def: "A lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substiuted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group." [] synonym: "cilostazol" RELATED INN [ChemIDplus:] synonym: "6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril" RELATED [ChemIDplus:] synonym: "cilostazolum" RELATED INN [ChemIDplus:] synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone" RELATED [ChemIDplus:] synonym: "3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone" RELATED [ChemIDplus:] synonym: "6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one" RELATED [ChEMBL:] synonym: "C20H27N5O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=RRGUKTPIGVIEKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01166 "DrugBank" xref: KEGG DRUG:73963-72-1 "CAS Registry Number" xref: Beilstein:3632017 "Beilstein Registry Number" xref: Patent:BE878548 "Patent" xref: Wikipedia:Cilostazol "Wikipedia" xref: Patent:US4277479 "Patent" xref: ChemIDplus:73963-72-1 "CAS Registry Number" xref: KEGG DRUG:D01896 "KEGG DRUG" xref: ChEMBL:17500510 "PubMed citation" xref: ChEMBL:9873372 "PubMed citation" is_a: CHEBI:35689 is_a: CHEBI:24995 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:48676 relationship: has_role CHEBI:50427 [Term] id: CHEBI:61152 name: desferriexochelin 772MS def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore." [] synonym: "methyl 7-{hydroxy[6-({4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl}oxy)-5-({[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-7-oxoheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "desferri-exochelin 772MS" RELATED [ChEBI:] synonym: "C34H49N5O12" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H49N5O12/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40/h6-7,12,15,22,24-26,40,47-48H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44)" RELATED InChI [ChEBI:] synonym: "InChIKey=CICZEXPNYSZNEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8666910 "PubMed citation" xref: Patent:US5786326 "Patent" xref: CiteXplore:7761471 "PubMed citation" is_a: CHEBI:33308 is_a: CHEBI:24995 is_a: CHEBI:46812 relationship: has_role CHEBI:26672 [Term] id: CHEBI:61167 name: exochelin 772SM def: "An iron coordination entity being a complex of desferriexochelin 772SM with iron(3+)." [] synonym: "{methyl 7-[(hydroxy-kappaO){6-[(4-{[1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl)oxy]-5-[({2-[2-(hydroxy-kO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)amino]-6-oxohexyl}amino]-7-(oxo-kappaO)heptanoatato(3-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H46FeN5O12" RELATED FORMULA [ChEBI:] xref: SUBMITTER:7761471 "PubMed citation" is_a: CHEBI:33892 relationship: has_functional_parent CHEBI:61152 [Term] id: CHEBI:61168 name: desferrimycobactin T def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore." [] synonym: "desferri-mycobactin T" RELATED [ChEBI:] synonym: "(2R)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl N(6)-hydroxy-N(2)-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-icosanoyl-L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H75N5O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FLJNVPAGIYBTDU-XWINOZFQSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10419938 "PubMed citation" is_a: CHEBI:46812 is_a: CHEBI:24995 is_a: CHEBI:33308 relationship: has_role CHEBI:26672 [Term] id: CHEBI:61174 name: mycobactin T:iron def: "An iron coordination entity, being a complex of mycobactin T with iron(III)." [] synonym: "[(2R)-4-{[(3S)-1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl N6-hydroxy-kO-N(2)-({(4R)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)-N(6)-icosanoyl-L-lysinatato(3-)]iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78FeN5O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@@H]1NC(=O)[C@H]2COC(c3ccccc3O)=[N]2[FeH3+3][O]=C2[C@H](CCCCN2O)NC(=O)C[C@@H](C)OC1=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:10419938 "PubMed citation" is_a: CHEBI:33892 relationship: has_functional_parent CHEBI:61168 [Term] id: CHEBI:62579 name: carboxymycobactin def: "Any one of a class of alpha-amino acid ester-lactams secreted by, amongst others, Mycobacterium tuberculosis and which are both lipid- and water-soluble and act as siderophores." [] synonym: "ExMB" RELATED [SUBMITTER:] synonym: "carboxymycobactins" RELATED [ChEBI:] synonym: "Exomycobactin" RELATED [SUBMITTER:] synonym: "C29H34N5O12R3(CH2)n" RELATED FORMULA [ChEBI:] xref: SUBMITTER:19846780 "PubMed citation" xref: SUBMITTER:19948799 "PubMed citation" is_a: CHEBI:24995 is_a: CHEBI:46874 relationship: has_role CHEBI:26672 [Term] id: CHEBI:36592 name: pyrrolidin-2-one def: "A lactam that consists of pyrrolidine bearing a keto substituent at position 2. The cyclisation product of gamma-aminobutyric acid (GABA)." [] synonym: "gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutyric acid lactam" RELATED [NIST Chemistry WebBook:] synonym: "alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "1-azacyclopentan-2-one" RELATED [ChEBI:] synonym: "Pyrrolidinone" RELATED [HMDB:] synonym: "2-pyrrolidone" RELATED [ChemIDplus:] synonym: "pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobutyric acid lactam" RELATED [ChemIDplus:] synonym: "2-ketopyrrolidine" RELATED [ChemIDplus:] synonym: "alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxopyrrolidine" RELATED [ChemIDplus:] synonym: "Butyrolactam" RELATED [HMDB:] synonym: "Pyrrolidone" RELATED [HMDB:] synonym: "2-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutyric lactam" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "O=C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:616-45-5 "CAS Registry Number" xref: Wikipedia:2-Pyrrolidone "Wikipedia" xref: CiteXplore:16321482 "PubMed citation" xref: ChEMBL:110290 "ChEMBL COMPOUND" xref: Gmelin:49671 "Gmelin Registry Number" xref: Reaxys:105241 "Reaxys Registry Number" xref: CiteXplore:10403220 "PubMed citation" xref: CiteXplore:10840398 "PubMed citation" xref: CiteXplore:22113027 "PubMed citation" xref: NIST Chemistry WebBook:616-45-5 "CAS Registry Number" xref: CiteXplore:10332870 "PubMed citation" xref: Beilstein:105241 "Beilstein Registry Number" xref: HMDB:HMDB02039 "HMDB" is_a: CHEBI:38275 is_a: CHEBI:24995 relationship: has_role CHEBI:48354 relationship: has_role CHEBI:25212 [Term] id: CHEBI:6437 name: levetiracetam def: "A pyrrolidinone and primary amide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine." [] synonym: "(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChemIDplus:] synonym: "Levetiracetam" EXACT [KEGG COMPOUND:] synonym: "(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChemIDplus:] synonym: "levetiracetam" RELATED INN [ChemIDplus:] synonym: "levetiracetamum" RELATED INN [ChemIDplus:] synonym: "Keppra" RELATED BRAND_NAME [DrugBank:] synonym: "UCB-L 059" RELATED [ChemIDplus:] synonym: "(2S)-2-(2-oxopyrrolidin-1-yl)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChEBI:] synonym: "C8H14N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](N1CCCC1=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPHUVLMMVZITSG-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00709 "KEGG DRUG" xref: KEGG COMPOUND:C07841 "KEGG COMPOUND" xref: KEGG COMPOUND:102767-28-2 "CAS Registry Number" xref: ChEMBL:352155 "ChEMBL COMPOUND" xref: ChemIDplus:102767-28-2 "CAS Registry Number" xref: DrugBank:DB01202 "DrugBank" xref: Wikipedia:Levetiracetam "Wikipedia" xref: Reaxys:8407472 "Reaxys Registry Number" xref: CiteXplore:22321334 "PubMed citation" xref: CiteXplore:22119754 "PubMed citation" is_a: CHEBI:24995 is_a: CHEBI:33256 relationship: has_role CHEBI:35623 is_a: CHEBI:38275 [Term] id: CHEBI:64535 name: pseurotin A def: "A spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methoxy, benzoyl and hydroxy substituents at positions 2, 8, 8 and 9 respectively." [] synonym: "Pseurotin" RELATED [ChemIDplus:] synonym: "(5S,8S,9R)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-9-hydroxy-8-methoxy-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H23NO8" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/[C@H](O)[C@H](O)C1=CC(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23NO8/c1-3-4-10-13(23)16(25)14-11-15(24)20(30-14)18(27)21(29-2,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-11,13,16,18,23,25,27H,3H2,1-2H3,(H,22,28)/b10-4-/t13-,16-,18+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWXSGIGGLVLYDS-PSLKJFITSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58523-30-1 "CAS Registry Number" xref: CiteXplore:22514608 "PubMed citation" xref: CiteXplore:19168986 "PubMed citation" xref: CiteXplore:19179074 "PubMed citation" xref: CiteXplore:16294259 "PubMed citation" xref: Reaxys:18900004 "Reaxys Registry Number" xref: CiteXplore:22474943 "PubMed citation" xref: CiteXplore:18669024 "PubMed citation" xref: CiteXplore:17722120 "PubMed citation" xref: CiteXplore:12816430 "PubMed citation" xref: CiteXplore:8931737 "PubMed citation" is_a: CHEBI:35624 is_a: CHEBI:37948 relationship: has_role CHEBI:26619 is_a: CHEBI:24995 [Term] id: CHEBI:36609 name: cyclic dicarboxylic anhydride def: "An acid anhydride derived by loss of water between two carboxylic groups in the same molecule so as to close a ring." [] synonym: "cyclic carboxylic anhydride" RELATED [ChEBI:] synonym: "cyclic carboxylic acid anhydrides" RELATED [ChEBI:] synonym: "cyclic dicarboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:36607 is_a: CHEBI:35873 is_a: CHEBI:36588 [Term] id: CHEBI:36605 name: phthalic anhydride def: "Anhydride of phthalic acid." [] synonym: "1,2-benzenedicarboxylic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,3-isobenzofurandione" RELATED [NIST Chemistry WebBook:] synonym: "ortho-phthalic acid anhydride" RELATED [ChEBI:] synonym: "o-phthalic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "phthalic anhydride" EXACT [ChemIDplus:] synonym: "1,3-dioxophthalan" RELATED [NIST Chemistry WebBook:] synonym: "1,3-phthalandione" RELATED [ChemIDplus:] synonym: "Phthalsaeureanhydrid" RELATED [ChEBI:] synonym: "C8H4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:895181 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:85-44-9 "CAS Registry Number" xref: Beilstein:118515 "Beilstein Registry Number" xref: CiteXplore:1447476 "PubMed citation" xref: ChemIDplus:85-44-9 "CAS Registry Number" xref: Gmelin:27200 "Gmelin Registry Number" xref: CiteXplore:12269934 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:38831 [Term] id: CHEBI:59097 name: tetrachlorophthalic anhydride def: "Phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions." [] synonym: "4,5,6,7-tetrachloro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "etrachlorophthalic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran" RELATED [ChemIDplus:] synonym: "4,5,6,7-Tetrachloro-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "Tetrathal" RELATED [ChemIDplus:] synonym: "C8Cl4O3" RELATED FORMULA [ChEBI:] synonym: "Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11" RELATED InChI [ChEBI:] synonym: "InChIKey=AUHHYELHRWCWEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:211560 "Beilstein Registry Number" xref: ChEMBL:1091796 "ChEMBL COMPOUND" xref: ChemIDplus:117-08-8 "CAS Registry Number" xref: NIST Chemistry WebBook:117-08-8 "CAS Registry Number" xref: CiteXplore:3711550 "PubMed citation" is_a: CHEBI:36609 relationship: has_functional_parent CHEBI:36605 relationship: has_role CHEBI:50684 [Term] id: CHEBI:16445 name: stipitatonic acid alt_id: CHEBI:26778 alt_id: CHEBI:9273 alt_id: CHEBI:15117 def: "A cycloheptafuran that has formula C9H4O6." [] synonym: "4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride" RELATED [ChEBI:] synonym: "3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "stipitatonic acid" EXACT [ChemIDplus:] synonym: "Stipitatonate" RELATED [KEGG COMPOUND:] synonym: "stipitatonic acid" EXACT [UniProt:] synonym: "C9H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IECSWTFJOUGQFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:606-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C02080 "KEGG COMPOUND" xref: KEGG COMPOUND:606-39-3 "CAS Registry Number" is_a: CHEBI:39435 is_a: CHEBI:36609 relationship: is_conjugate_acid_of CHEBI:57775 [Term] id: CHEBI:55461 name: methylhexahydrophthalic anhydride def: "The cyclic anhydride of methylhexahydrophthalic acid." [] synonym: "MHHPA" RELATED [ChEBI:] synonym: "3a-methylhexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-1,2-cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "hexahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "C9H12O3" RELATED FORMULA [ChEBI:] synonym: "CC12CCCCC1C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYKXQOYUCMREIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1789402 "PubMed citation" xref: ChemIDplus:25550-51-0 "CAS Registry Number" xref: CiteXplore:9348723 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:47022 [Term] id: CHEBI:103210 name: hexahydrophthalic anhydride def: "The cyclic anhydride of hexahydrophthalic acid." [] synonym: "Cyclohexane-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "Hexahydrophthalic acid anhydride" RELATED [ChemIDplus:] synonym: "Cyclohexane-1,2-dicarboxylic acid anhydride" RELATED [ChEBI:] synonym: "1,2-Cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "HHPA" RELATED [ChemIDplus:] synonym: "1,2-Cyclohexane dicarboxylic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "hexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Cyclohexanedicarboxylic acid anhydride" RELATED [ChemIDplus:] synonym: "hexahydro-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "C8H10O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC(=O)C2CCCCC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTGBJKUEZFXGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1789402 "PubMed citation" xref: ChemIDplus:85-42-7 "CAS Registry Number" xref: Beilstein:83213 "Beilstein Registry Number" xref: CiteXplore:4008795 "PubMed citation" xref: NIST Chemistry WebBook:85-42-7 "CAS Registry Number" xref: CiteXplore:9348723 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:47022 [Term] id: CHEBI:55466 name: methyltetrahydrophthalic anhydride def: "The cyclic anhydride of methyltetrahydrophthalic acid." [] synonym: "Methyl tetrahydrophthalic anhydride" RELATED [ChemIDplus:] synonym: "1,2,3,6-Tetrahydromethylphthalic anhydride" RELATED [ChemIDplus:] synonym: "3a-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "MTHPA" RELATED [ChEBI:] synonym: "3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "CC12CC=CCC1C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOOZEQGBHHIHEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1789402 "PubMed citation" xref: Beilstein:82583 "Beilstein Registry Number" xref: CiteXplore:9348723 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:47022 [Term] id: CHEBI:474859 name: maleic anhydride def: "The cyclic anhydride of maleic acid." [] synonym: "cis-Butenedioic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Maleic acid anhydride" RELATED [ChemIDplus:] synonym: "Toxilic anhydride" RELATED [ChemIDplus:] synonym: "2,5-Furandione" RELATED [ChemIDplus:] synonym: "Dihydro-2,5-dioxofuran" RELATED [ChemIDplus:] synonym: "MA" RELATED [ChEBI:] synonym: "furan-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPYJFEHAWHCUMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1789402 "PubMed citation" xref: ChemIDplus:108-31-6 "CAS Registry Number" xref: NIST Chemistry WebBook:108-31-6 "CAS Registry Number" xref: Gmelin:2728 "Gmelin Registry Number" xref: Beilstein:106909 "Beilstein Registry Number" xref: CiteXplore:3711550 "PubMed citation" is_a: CHEBI:36609 is_a: CHEBI:24129 [Term] id: CHEBI:17696 name: isocyanuric acid alt_id: CHEBI:23439 def: "The keto tautomer of isocyanuric acid." [] synonym: "s-triazine-2,4,6-trione" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyanuric acid" EXACT [NIST Chemistry WebBook:] synonym: "Isozyanursaeure" RELATED [ChEBI:] synonym: "Isocyanursaeure" RELATED [ChEBI:] synonym: "1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]c(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101413 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-80-5 "CAS Registry Number" xref: Beilstein:126982 "Beilstein Registry Number" xref: ChEMBL:486335 "ChEMBL COMPOUND" xref: ChemIDplus:108-80-5 "CAS Registry Number" relationship: is_tautomer_of CHEBI:38028 is_a: CHEBI:36588 is_a: CHEBI:38779 relationship: has_role CHEBI:35703 [Term] id: CHEBI:38885 name: 6-hydroxy-2-phenylpyridazin-3-one def: "A pyridazinone that has formula C10H8N2O2." [] synonym: "6-hydroxy-2-phenylpyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N2O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJEBAQNNTMWJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:744349 "Beilstein Registry Number" xref: ChEMBL:1108111 "ChEMBL COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:26414 [Term] id: CHEBI:38965 name: 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one def: "A cyclic pseudoketone that has formula C8H7N3O." [] synonym: "1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChemIDplus:] synonym: "O=c1ncn([nH]1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDMYEHBRNFUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4231-68-9 "CAS Registry Number" xref: Beilstein:130911 "Beilstein Registry Number" is_a: CHEBI:36588 relationship: is_tautomer_of CHEBI:38966 relationship: has_parent_hydride CHEBI:38967 [Term] id: CHEBI:22693 name: barbiturates def: "Pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure." [] synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC:] synonym: "barbituric acids" RELATED [ChEBI:] is_a: CHEBI:38337 is_a: CHEBI:36588 relationship: has_role CHEBI:50268 [Term] id: CHEBI:22691 name: barbiturate anion is_a: CHEBI:22693 [Term] id: CHEBI:29745 name: barbiturate alt_id: CHEBI:22690 alt_id: CHEBI:13872 def: "Conjugate base of barbituric acid." [] synonym: "barbiturate anion" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N2O3" RELATED FORMULA [ChEBI:] synonym: "O=C1CC(=O)[N-]C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:601777 "Gmelin Registry Number" xref: ChEBI:C00813 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16294 is_a: CHEBI:22691 [Term] id: CHEBI:60792 name: methohexital(1-) def: "The cation resulting from the removal of a proton from the N(3) position of methohexital." [] synonym: "methohexital anion" RELATED [ChEBI:] synonym: "5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:22691 relationship: is_conjugate_base_of CHEBI:102216 [Term] id: CHEBI:60810 name: secobarbital (1-) def: "The anion obtained by removal of a proton from one of the nitrogens of secobarbital." [] synonym: "secobarbital anion" RELATED [ChEBI:] synonym: "2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22691 relationship: is_conjugate_base_of CHEBI:9073 [Term] id: CHEBI:16294 name: barbituric acid alt_id: CHEBI:2993 alt_id: CHEBI:22692 def: "Perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active." [] synonym: "Malonylharnstoff" RELATED [ChEBI:] synonym: "pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Barbitursaeure" RELATED [ChEBI:] synonym: "Barbituric acid" EXACT [KEGG COMPOUND:] synonym: "Malonylurea" RELATED [KEGG COMPOUND:] synonym: "C4H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:120502 "Beilstein Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: ChemIDplus:67-52-7 "CAS Registry Number" xref: NIST Chemistry WebBook:67-52-7 "CAS Registry Number" xref: Gmelin:101571 "Gmelin Registry Number" xref: ChEMBL:669285 "ChEMBL COMPOUND" xref: KEGG COMPOUND:67-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00813 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29745 relationship: is_conjugate_acid_of CHEBI:57718 is_a: CHEBI:22693 relationship: has_role CHEBI:35703 [Term] id: CHEBI:9073 name: secobarbital def: "Barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups." [] synonym: "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Seconal" RELATED [ChemIDplus:] synonym: "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "(+-)-secobarbital" RELATED [DrugBank:] synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "secobarbital" EXACT [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "secobarbitalum" RELATED INN [ChemIDplus:] synonym: "secobarbitone" RELATED [ChemIDplus:] synonym: "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "secobarbital" RELATED INN [ChemIDplus:] synonym: "quinalbarbitone" RELATED [ChEBI:] synonym: "C12H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPKPCNLIDLUMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:283703 "Gmelin Registry Number" xref: ChemIDplus:76-73-3 "CAS Registry Number" xref: Wikipedia:Secobarbital "Wikipedia" xref: ChEMBL:102326 "ChEMBL COMPOUND" xref: DrugBank:DB00418 "DrugBank" xref: NIST Chemistry WebBook:76-73-3 "CAS Registry Number" xref: Beilstein:225330 "Beilstein Registry Number" xref: KEGG DRUG:D00430 "KEGG DRUG" xref: Reaxys:225330 "Reaxys Registry Number" is_a: CHEBI:22693 relationship: has_functional_parent CHEBI:16294 relationship: is_conjugate_acid_of CHEBI:60810 relationship: has_role CHEBI:60807 relationship: has_role CHEBI:50268 relationship: has_role CHEBI:35717 [Term] id: CHEBI:31252 name: 5,5-diethylbarbituric acid alt_id: CHEBI:102256 def: "Barbituric acid substituted at C-5 by two ethyl groups." [] synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Veronal" RELATED [NIST Chemistry WebBook:] synonym: "DEBA" RELATED [ChemIDplus:] synonym: "5,5-diethylbarbituric acid" EXACT [NIST Chemistry WebBook:] synonym: "Barbital" RELATED [KEGG COMPOUND:] synonym: "Barbitone" RELATED [ChemIDplus:] synonym: "5,5-Diethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:] synonym: "C8H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FTOAOBMCPZCFFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:163999 "Beilstein Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:4113 "Gmelin Registry Number" xref: ChemIDplus:57-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C13207 "KEGG COMPOUND" xref: KEGG COMPOUND:57-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:57-44-3 "CAS Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:10866370 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" is_a: CHEBI:22693 [Term] id: CHEBI:45030 name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid alt_id: CHEBI:45025 alt_id: CHEBI:33201 def: "A barbiturate that has formula C20H19FN2O6." [] synonym: "5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19FN2O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=XRSYNYGEEYTXJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:468685 "ChEMBL COMPOUND" xref: PDBeChem:PFD "PDBeChem" xref: Beilstein:9950446 "Beilstein Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:31314 name: 5-butyl-1-cyclohexylbarbituric acid def: "A barbiturate that has formula C14H22N2O3." [] synonym: "5-butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "Bucolome" RELATED [KEGG COMPOUND:] synonym: "5-Butyl-1-cyclohexylbarbituric acid" EXACT [KEGG COMPOUND:] synonym: "5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVEQCIBLXRSYPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13122 "KEGG COMPOUND" xref: KEGG COMPOUND:841-73-6 "CAS Registry Number" xref: ChemIDplus:841-73-6 "CAS Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:43179 name: 5-methyl-5-(4-phenoxyphenyl)barbituric acid alt_id: CHEBI:33200 alt_id: CHEBI:43175 def: "A barbiturate that has formula C17H14N2O4." [] synonym: "5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE" RELATED [PDBeChem:] synonym: "C17H14N2O4" RELATED FORMULA [ChEBI:] synonym: "CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=RTBMLCLTYAPKIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:391904 "ChEMBL COMPOUND" xref: Beilstein:8924544 "Beilstein Registry Number" xref: PDBeChem:HQQ "PDBeChem" is_a: CHEBI:22693 [Term] id: CHEBI:2673 name: amobarbital def: "A barbiturate that has formula C11H18N2O3." [] synonym: "amytal" RELATED [ChemIDplus:] synonym: "5-ethyl-5-isopentylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-isoamylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Amobarbital" EXACT [KEGG COMPOUND:] synonym: "barbamyl" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "barbamil" RELATED [ChemIDplus:] synonym: "amylobarbitone" RELATED [ChemIDplus:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57-43-2 "CAS Registry Number" xref: ChEMBL:102366 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:57-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C07536 "KEGG COMPOUND" xref: ChemIDplus:57-43-2 "CAS Registry Number" xref: Beilstein:211172 "Beilstein Registry Number" xref: Gmelin:281708 "Gmelin Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:2791 name: aprobarbital def: "A barbiturate that has formula C10H14N2O3." [] synonym: "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "Alurate" RELATED [ChEBI:] synonym: "5-isopropyl-5-allylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Allypropymal" RELATED [ChemIDplus:] synonym: "5-allyl-5-isopropylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Aprobarbital" EXACT [KEGG COMPOUND:] synonym: "5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07826 "KEGG COMPOUND" xref: ChEMBL:102407 "ChEMBL COMPOUND" xref: Beilstein:180858 "Beilstein Registry Number" xref: KEGG COMPOUND:77-02-1 "CAS Registry Number" xref: ChemIDplus:77-02-1 "CAS Registry Number" xref: Gmelin:281329 "Gmelin Registry Number" xref: NIST Chemistry WebBook:77-02-1 "CAS Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:3228 name: butabarbital def: "A barbiturate that has formula C10H16N2O3." [] synonym: "secbutabarbital" RELATED [NIST Chemistry WebBook:] synonym: "Butabarbital" EXACT [KEGG COMPOUND:] synonym: "5-sec-butyl-5-ethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Butisol" RELATED [ChemIDplus:] synonym: "5-ethyl-5-(1-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "C10H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07827 "KEGG COMPOUND" xref: Wikipedia:Butabarbital "Wikipedia" xref: Gmelin:281370 "Gmelin Registry Number" xref: ChemIDplus:125-40-6 "CAS Registry Number" xref: Beilstein:199127 "Beilstein Registry Number" xref: KEGG COMPOUND:125-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:125-40-6 "CAS Registry Number" xref: ChEMBL:102393 "ChEMBL COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:5706 name: hexobarbital alt_id: CHEBI:102367 def: "Barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups." [] synonym: "5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Evipan" RELATED [ChemIDplus:] synonym: "methexenyl" RELATED [ChemIDplus:] synonym: "Hexobarbitone" RELATED [KEGG COMPOUND:] synonym: "Hexobarbital" EXACT [KEGG COMPOUND:] synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "methylhexabital" RELATED [ChemIDplus:] synonym: "5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "C12H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11723 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-29-1 "CAS Registry Number" xref: Gmelin:282233 "Gmelin Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: ChemIDplus:56-29-1 "CAS Registry Number" xref: KEGG COMPOUND:56-29-1 "CAS Registry Number" xref: Beilstein:253102 "Beilstein Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" is_a: CHEBI:22693 [Term] id: CHEBI:7983 name: pentobarbital alt_id: CHEBI:102327 def: "Barbituric acid substituted at C-5 by ethyl and sec-pentyl groups." [] synonym: "5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [KEGG COMPOUND:] synonym: "5-ethyl-5-(sec-pentyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Nembutal" RELATED [NIST Chemistry WebBook:] synonym: "Pentobarbitone" RELATED [ChemIDplus:] synonym: "Pentobarbital" EXACT [KEGG COMPOUND:] synonym: "5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:76-74-4 "CAS Registry Number" xref: Beilstein:87067 "Beilstein Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:2215478 "PubMed citation" xref: KEGG COMPOUND:C07422 "KEGG COMPOUND" xref: Gmelin:281792 "Gmelin Registry Number" xref: Wikipedia:Pentobarbital "Wikipedia" xref: KEGG COMPOUND:76-74-4 "CAS Registry Number" xref: ChemIDplus:76-74-4 "CAS Registry Number" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:7154009 "PubMed citation" xref: ChEMBL:9016329 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:1977910 "PubMed citation" xref: ChEMBL:15324906 "PubMed citation" xref: ChEMBL:9599235 "PubMed citation" xref: ChEMBL:3599019 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:15801854 "PubMed citation" is_a: CHEBI:22693 [Term] id: CHEBI:9536 name: thiamylal def: "A barbiturate that has formula C12H18N2O2S." [] synonym: "Thiamylal" EXACT [KEGG COMPOUND:] synonym: "5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid" RELATED [KEGG COMPOUND:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "thioseconal" RELATED [ChemIDplus:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "C12H18N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07846 "KEGG COMPOUND" xref: ChEMBL:102132 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:77-27-0 "CAS Registry Number" xref: Wikipedia:Thiamylal "Wikipedia" xref: Beilstein:225331 "Beilstein Registry Number" xref: ChemIDplus:77-27-0 "CAS Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:33202 name: 2-thiobarbituric acid def: "A barbiturate that has formula C4H4N2O2S." [] synonym: "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "thiobarbituric acid" RELATED [ChemIDplus:] synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "C4H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "O=C1CC(=O)NC(=S)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101333 "Gmelin Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: ChEMBL:669286 "ChEMBL COMPOUND" xref: ChemIDplus:504-17-6 "CAS Registry Number" xref: Beilstein:120663 "Beilstein Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:102166 name: thiopental alt_id: CHEBI:9560 def: "2-Thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups." [] synonym: "5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione" RELATED [ChEMBL:] synonym: "2-Thio-5-ethyl-5-sec-pentylbarbituric acid" RELATED [ChemIDplus:] synonym: "Thiopentobarbital" RELATED [ChemIDplus:] synonym: "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-thiopental" RELATED [ChemIDplus:] synonym: "Penthiobarbital" RELATED [ChemIDplus:] synonym: "Thiopentobarbitone" RELATED [ChemIDplus:] synonym: "Thiopentobarbituric acid" RELATED [ChemIDplus:] synonym: "Pentothiobarbital" RELATED [ChemIDplus:] synonym: "Thiopentone" RELATED [ChemIDplus:] synonym: "Thiopental" EXACT [KEGG COMPOUND:] synonym: "C11H18N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:10841799 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:2215478 "PubMed citation" xref: ChEMBL:9171876 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: Reaxys:209361 "Reaxys Registry Number" xref: DrugBank:DB00599 "DrugBank" xref: ChEMBL:15857133 "PubMed citation" xref: KEGG COMPOUND:C07521 "KEGG COMPOUND" xref: ChemIDplus:76-75-5 "CAS Registry Number" xref: Beilstein:209361 "Beilstein Registry Number" xref: KEGG COMPOUND:76-75-5 "CAS Registry Number" relationship: has_role CHEBI:35623 relationship: is_conjugate_acid_of CHEBI:61485 is_a: CHEBI:22693 relationship: has_functional_parent CHEBI:33202 relationship: has_role CHEBI:38877 [Term] id: CHEBI:6758 name: mephobarbital alt_id: CHEBI:165567 def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups." [] synonym: "5-ethyl-1-methyl-5-phenylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "1-methylphenobarbital" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Mephobarbital" EXACT [KEGG COMPOUND:] synonym: "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylphenobarbital" RELATED [NIST Chemistry WebBook:] synonym: "Mephobarbitone" RELATED [ChemIDplus:] synonym: "Mebaral" RELATED [ChemIDplus:] synonym: "5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C13H14N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:115-38-8 "CAS Registry Number" xref: ChemIDplus:115-38-8 "CAS Registry Number" xref: Beilstein:256144 "Beilstein Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:282754 "Gmelin Registry Number" xref: NIST Chemistry WebBook:115-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C07829 "KEGG COMPOUND" xref: ChEMBL:6094812 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" is_a: CHEBI:22693 [Term] id: CHEBI:28492 name: 5-methylbarbituric acid alt_id: CHEBI:20606 alt_id: CHEBI:2093 def: "A barbiturate that has formula C5H6N2O3." [] synonym: "5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-methylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methylbarbituric acid" EXACT [ChemIDplus:] synonym: "5-Methylbarbiturate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMAEJQBTWAPAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2417-22-3 "CAS Registry Number" xref: Beilstein:127336 "Beilstein Registry Number" xref: KEGG COMPOUND:C05281 "KEGG COMPOUND" is_a: CHEBI:22693 relationship: is_conjugate_acid_of CHEBI:58571 [Term] id: CHEBI:1543 name: 3-hydroxyhexobarbital def: "A barbiturate that has formula C12H16N2O4." [] synonym: "3-Hydroxyhexobarbital" EXACT [KEGG COMPOUND:] synonym: "5-(cyclohex-1-en-1-yl)-1-hydroxy-3,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIGOIONTHSZEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03068 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:1643 name: 3-oxohexobarbital def: "A barbiturate that has formula C12H15N2O4." [] synonym: "5-(cyclohex-1-en-1-yl)-3,5-dimethyl-1,2,4,6-tetraoxohexahydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRBUUDMCIOVDKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22693 [Term] id: CHEBI:8069 name: phenobarbital alt_id: CHEBI:102217 def: "Barbituric acid substituted at C-5 by ethyl and phenyl groups." [] synonym: "Phenobarbitol" RELATED [DrugBank:] synonym: "Phenobarbituric Acid" RELATED [DrugBank:] synonym: "phenobarbital" RELATED INN [ChemIDplus:] synonym: "Phenylethylbarbitursaeure" RELATED [ChEBI:] synonym: "5-Phenyl-5-ethylbarbituric acid" RELATED [ChemIDplus:] synonym: "Phenobarbitone" RELATED [ChemIDplus:] synonym: "Phenylaethylbarbitursaeure" RELATED [ChEBI:] synonym: "Phenylethylbarbituric Acid" RELATED [DrugBank:] synonym: "Luminal" RELATED BRAND_NAME [DrugBank:] synonym: "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Phenobarbital" EXACT [KEGG COMPOUND:] synonym: "5-Ethyl-5-phenylbarbituric acid" RELATED [ChemIDplus:] synonym: "Phenylethylbarbiturate" RELATED [DrugBank:] synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:] synonym: "PHENYLETHYLMALONYLUREA" RELATED [ChEMBL:] synonym: "5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "C12H12N2O3" RELATED FORMULA [ChEBI:] synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(=O)NC(=O)NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3654008 "PubMed citation" xref: NIST Chemistry WebBook:50-06-6 "CAS Registry Number" xref: Patent:US1025872 "Patent" xref: Wikipedia:Phenobarbital "Wikipedia" xref: DrugBank:DB01174 "DrugBank" xref: KEGG COMPOUND:50-06-6 "CAS Registry Number" xref: Gmelin:336231 "Gmelin Registry Number" xref: KEGG COMPOUND:C07434 "KEGG COMPOUND" xref: Beilstein:233363 "Beilstein Registry Number" xref: ChemIDplus:50-06-6 "CAS Registry Number" xref: KEGG DRUG:D00506 "KEGG DRUG" xref: ChEMBL:3735320 "PubMed citation" xref: ChEMBL:2170646 "PubMed citation" xref: ChEMBL:6737420 "PubMed citation" xref: ChEMBL:1681105 "PubMed citation" xref: ChEMBL:3783590 "PubMed citation" xref: ChEMBL:3950919 "PubMed citation" xref: ChEMBL:16139502 "PubMed citation" xref: ChEMBL:1495012 "PubMed citation" xref: ChEMBL:2724304 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:16793262 "PubMed citation" xref: ChEMBL:9016327 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:1992141 "PubMed citation" xref: ChEMBL:7799408 "PubMed citation" xref: ChEMBL:16789751 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:8627613 "PubMed citation" xref: ChEMBL:3820228 "PubMed citation" xref: ChEMBL:3016269 "PubMed citation" xref: ChEMBL:3783589 "PubMed citation" xref: ChEMBL:3950916 "PubMed citation" xref: ChEMBL:3336019 "PubMed citation" xref: ChEMBL:12361404 "PubMed citation" xref: ChEMBL:17300161 "PubMed citation" xref: ChEMBL:2061925 "PubMed citation" xref: ChEMBL:7205879 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:8035421 "PubMed citation" xref: ChEMBL:7381857 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:3572984 "PubMed citation" xref: ChEMBL:11311072 "PubMed citation" xref: ChEMBL:10866370 "PubMed citation" xref: ChEMBL:9544213 "PubMed citation" xref: ChEMBL:17481896 "PubMed citation" xref: ChEMBL:2296016 "PubMed citation" xref: ChEMBL:7562939 "PubMed citation" xref: ChEMBL:2308141 "PubMed citation" xref: ChEMBL:2308142 "PubMed citation" xref: ChEMBL:6716399 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" xref: ChEMBL:4032429 "PubMed citation" xref: ChEMBL:8230125 "PubMed citation" xref: ChEMBL:3599019 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:15324906 "PubMed citation" xref: ChEMBL:8691481 "PubMed citation" xref: ChEMBL:16190747 "PubMed citation" xref: ChEMBL:8246220 "PubMed citation" xref: ChEMBL:1875341 "PubMed citation" relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35717 is_a: CHEBI:22693 [Term] id: CHEBI:102216 name: methohexital alt_id: CHEBI:6833 def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups." [] synonym: "Methohexitalum" RELATED INN [ChemIDplus:] synonym: "Metohexital" RELATED INN [ChemIDplus:] synonym: "(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid" RELATED [ChemIDplus:] synonym: "5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid" RELATED [ChemIDplus:] synonym: "1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Methohexital" RELATED INN [ChEBI:] synonym: "Methohexitone" RELATED [ChemIDplus:] synonym: "5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "alpha-DL-1-methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Methohexital" EXACT [KEGG COMPOUND:] synonym: "C14H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:151-83-7 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: KEGG DRUG:D04985 "KEGG DRUG" xref: NIST Chemistry WebBook:151-83-7 "CAS Registry Number" xref: Reaxys:89964 "Reaxys Registry Number" xref: DrugBank:DB00474 "DrugBank" xref: ChEMBL:6864729 "PubMed citation" xref: Wikipedia:Methohexital "Wikipedia" xref: Beilstein:89964 "Beilstein Registry Number" xref: KEGG COMPOUND:C07844 "KEGG COMPOUND" xref: KEGG COMPOUND:151-83-7 "CAS Registry Number" is_a: CHEBI:22693 relationship: has_role CHEBI:38877 relationship: is_conjugate_acid_of CHEBI:60792 [Term] id: CHEBI:102524 name: butalbital def: "Barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache." [] synonym: "iso-butylallylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "allylbarbitone" RELATED [NIST Chemistry WebBook:] synonym: "butalbitalum" RELATED INN [ChemIDplus:] synonym: "allylbarbituric acid" RELATED [ChemIDplus:] synonym: "itobarbital" RELATED [ChemIDplus:] synonym: "5-isobutyl-5-allylbarbituric acid" RELATED [ChEBI:] synonym: "allylbarbital" RELATED [ChemIDplus:] synonym: "butalbarbital" RELATED [ChemIDplus:] synonym: "5-allyl-5-(2-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" RELATED [ChEBI:] synonym: "butalbital" RELATED INN [ChemIDplus:] synonym: "tetrallobarbital" RELATED [ChemIDplus:] synonym: "5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-allyl-5-(2'-methyl-n-propyl) barbituric acid" RELATED [ChemIDplus:] synonym: "5-allyl-5-isobutylbarbituric acid" RELATED [ChemIDplus:] synonym: "C11H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=UZVHFVZFNXBMQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-26-9 "CAS Registry Number" xref: Beilstein:202119 "Beilstein Registry Number" xref: KEGG DRUG:D03182 "KEGG DRUG" xref: Wikipedia:Butalbital "Wikipedia" xref: ChEMBL:6864729 "PubMed citation" xref: NIST Chemistry WebBook:77-26-9 "CAS Registry Number" xref: DrugBank:DB00241 "DrugBank" is_a: CHEBI:22693 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35480 [Term] id: CHEBI:16535 name: piperazine-2,5-dione alt_id: CHEBI:11455 alt_id: CHEBI:939 alt_id: CHEBI:19386 def: "A piperazinone that has formula C4H6N2O2." [] synonym: "piperazine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycine anhydride" RELATED [KEGG COMPOUND:] synonym: "2,5-Piperazinedione" RELATED [KEGG COMPOUND:] synonym: "2,5-Dioxopiperazine" RELATED [KEGG COMPOUND:] synonym: "2,5-Diazacyclohexane-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "Diketopiperazine" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CNC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRNXXXXHLBUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:305710 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:106-57-0 "CAS Registry Number" xref: Beilstein:112112 "Beilstein Registry Number" xref: Gmelin:217756 "Gmelin Registry Number" xref: ChemIDplus:106-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C02777 "KEGG COMPOUND" xref: KEGG COMPOUND:106-57-0 "CAS Registry Number" is_a: CHEBI:46846 is_a: CHEBI:36588 [Term] id: CHEBI:8212 name: pimozide def: "A heteroarylpiperidine that has formula C28H29F2N3O." [] synonym: "pimozida" RELATED INN [ChemIDplus:] synonym: "Orap" RELATED BRAND_NAME [KEGG DRUG:] synonym: "pimozide" RELATED INN [ChemIDplus:] synonym: "1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Halomonth" RELATED BRAND_NAME [DrugBank:] synonym: "pimozide" EXACT [IUPHAR:] synonym: "pimozidum" RELATED INN [ChemIDplus:] synonym: "Neoperidole" RELATED BRAND_NAME [DrugBank:] synonym: "Pimozide" EXACT [KEGG COMPOUND:] synonym: "Opiran" RELATED BRAND_NAME [DrugBank:] synonym: "C28H29F2N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2062-78-4 "CAS Registry Number" xref: DrugBank:DB01100 "DrugBank" xref: KEGG COMPOUND:C07566 "KEGG COMPOUND" xref: Wikipedia:Pimozide "Wikipedia" xref: KEGG DRUG:D00560 "KEGG DRUG" xref: ChEMBL:464141 "ChEMBL COMPOUND" xref: Beilstein:729089 "Beilstein Registry Number" xref: ChemIDplus:2062-78-4 "CAS Registry Number" relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35476 is_a: CHEBI:22715 is_a: CHEBI:36588 is_a: CHEBI:37143 is_a: CHEBI:48585 [Term] id: CHEBI:8871 name: risperidone def: "A 1,2-benzoxazole that has formula C23H27FN4O2." [] synonym: "3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Rispolept" RELATED BRAND_NAME [DrugBank:] synonym: "Rispolin" RELATED BRAND_NAME [DrugBank:] synonym: "Sequinan" RELATED BRAND_NAME [DrugBank:] synonym: "risperidone" EXACT [IUPHAR:] synonym: "Risperdal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "risperidonum" RELATED INN [ChemIDplus:] synonym: "risperidona" RELATED INN [ChemIDplus:] synonym: "Risperin" RELATED BRAND_NAME [DrugBank:] synonym: "risperidone" RELATED INN [KEGG DRUG:] synonym: "C23H27FN4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4804663 "Patent" xref: KEGG DRUG:D00426 "KEGG DRUG" xref: KEGG DRUG:106266-06-2 "CAS Registry Number" xref: ChemIDplus:106266-06-2 "CAS Registry Number" xref: Patent:EP196132 "Patent" xref: Wikipedia:Risperidone "Wikipedia" xref: Beilstein:4891881 "Beilstein Registry Number" xref: ChEMBL:107714 "ChEMBL COMPOUND" xref: DrugBank:DB00734 "DrugBank" is_a: CHEBI:38932 is_a: CHEBI:37143 is_a: CHEBI:36588 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:37955 is_a: CHEBI:48585 is_a: CHEBI:51545 [Term] id: CHEBI:9122 name: sertindole def: "A phenylindole that has formula C24H26ClFN4O." [] synonym: "sertindole" RELATED INN [KEGG DRUG:] synonym: "Sertindole" EXACT [KEGG COMPOUND:] synonym: "sertindolum" RELATED INN [ChemIDplus:] synonym: "Serlect" RELATED BRAND_NAME [DrugBank:] synonym: "1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "Serdolect" RELATED BRAND_NAME [DrugBank:] synonym: "sertindol" RELATED INN [ChemIDplus:] synonym: "SerLect" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C24H26ClFN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=GZKLJWGUPQBVJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5364890 "Beilstein Registry Number" xref: ChEMBL:110813 "ChEMBL COMPOUND" xref: ChemIDplus:106516-24-9 "CAS Registry Number" xref: KEGG COMPOUND:106516-24-9 "CAS Registry Number" xref: DrugBank:DB06144 "DrugBank" xref: KEGG DRUG:D00561 "KEGG DRUG" xref: KEGG COMPOUND:C07567 "KEGG COMPOUND" relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:37955 is_a: CHEBI:48559 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:36588 relationship: has_role CHEBI:35476 is_a: CHEBI:48585 is_a: CHEBI:55370 [Term] id: CHEBI:49040 name: ezetimibe def: "An azetidine that has formula C24H21F2NO3." [] synonym: "Zetia" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ezetimibe" RELATED INN [ChemIDplus:] synonym: "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ezedoc" RELATED BRAND_NAME [DrugBank:] synonym: "Ezetrol" RELATED BRAND_NAME [DrugBank:] synonym: "C24H21F2NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:163222-33-1 "CAS Registry Number" xref: KEGG DRUG:D01966 "KEGG DRUG" xref: Wikipedia:Ezetimibe "Wikipedia" xref: ChEMBL:275106 "ChEMBL COMPOUND" xref: Beilstein:7981967 "Beilstein Registry Number" xref: DrugBank:DB00973 "DrugBank" is_a: CHEBI:38777 is_a: CHEBI:36588 is_a: CHEBI:37143 relationship: has_role CHEBI:35821 relationship: has_role CHEBI:35679 relationship: has_role CHEBI:35221 [Term] id: CHEBI:2534 name: alamarine def: "An isoquinolinonaphthyridine that has formula C19H18N2O4." [] synonym: "2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alamarine" EXACT [KEGG COMPOUND:] synonym: "C19H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDIPTJUHEOGXQC-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09326 "KEGG COMPOUND" xref: KEGG COMPOUND:77156-18-4 "CAS Registry Number" is_a: CHEBI:49316 is_a: CHEBI:36588 is_a: CHEBI:61880 relationship: has_role CHEBI:26619 is_a: CHEBI:22315 [Term] id: CHEBI:2537 name: alangimarine def: "An isoquinolinonaphthyridine that has formula C19H16N2O3." [] synonym: "Alangimarine" EXACT [KEGG COMPOUND:] synonym: "12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWOCTFIJQXTYOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4552958 "Beilstein Registry Number" xref: KEGG COMPOUND:77156-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C09329 "KEGG COMPOUND" is_a: CHEBI:49316 is_a: CHEBI:36588 is_a: CHEBI:61880 relationship: has_role CHEBI:26619 is_a: CHEBI:22315 [Term] id: CHEBI:9654 name: trazodone def: "An N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group." [] synonym: "2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" RELATED [NIST Chemistry WebBook:] synonym: "Trazodone" EXACT [KEGG COMPOUND:] synonym: "trazodona" RELATED INN [ChEBI:] synonym: "trazodone" RELATED INN [ChEBI:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "trazodonum" RELATED INN [ChEBI:] synonym: "C19H22ClN5O" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00656 "DrugBank" xref: KEGG DRUG:D08626 "KEGG DRUG" xref: NIST Chemistry WebBook:19794-93-5 "CAS Registry Number" xref: ChemIDplus:19794-93-5 "CAS Registry Number" xref: Wikipedia:Trazodone "Wikipedia" xref: Patent:US3381009 "Patent" xref: KEGG COMPOUND:C07156 "KEGG COMPOUND" xref: Beilstein:628010 "Beilstein Registry Number" xref: ChEMBL:126401 "ChEMBL COMPOUND" is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:46746 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50949 is_a: CHEBI:36588 [Term] id: CHEBI:348530 name: thiouracil def: "Uracil in which the oxo group at C-2 is replaced by a thioxo group." [] synonym: "2-Thiouracil" RELATED [NIST Chemistry WebBook:] synonym: "2-Mercapto-pyrimidin-4-ol" RELATED [ChEMBL:] synonym: "2-Thio-2,4-(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one" RELATED [ChEMBL:] synonym: "C4H4N2OS" RELATED FORMULA [ChEBI:] synonym: "O=c1cc[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEMGGZBWXRYJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:7120285 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: NIST Chemistry WebBook:141-90-2 "CAS Registry Number" xref: Beilstein:112227 "Beilstein Registry Number" xref: ChemIDplus:141-90-2 "CAS Registry Number" xref: ChEMBL:8978847 "PubMed citation" is_a: CHEBI:36588 is_a: CHEBI:50492 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:53620 name: methylisothiazolinone def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative." [] synonym: "2-Methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:] synonym: "MI" RELATED [ChEBI:] synonym: "MIT" RELATED [ChEBI:] synonym: "2-Methyl-3(2H)-isothiazolone" RELATED [ChemIDplus:] synonym: "2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NOS" RELATED FORMULA [ChEBI:] synonym: "Cn1sccc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEGLCMHJXHIJLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2682-20-4 "CAS Registry Number" xref: CiteXplore:21616561 "PubMed citation" xref: Wikipedia:Methylisothiazolinone "Wikipedia" xref: Beilstein:606203 "Beilstein Registry Number" xref: ChEMBL:1143731 "ChEMBL COMPOUND" is_a: CHEBI:48902 is_a: CHEBI:36588 relationship: has_role CHEBI:51076 relationship: has_role CHEBI:33281 [Term] id: CHEBI:63556 name: MCI/MI def: "A mixture of chloromethylisothiazolinone and methylisothiazolinone." [] synonym: "methylchloroisothiazolinone/methylisothiazolinone" RELATED [ChEBI:] xref: CiteXplore:21616561 "PubMed citation" is_a: CHEBI:60004 relationship: has_part CHEBI:53621 relationship: has_part CHEBI:53620 [Term] id: CHEBI:53621 name: chloromethylisothiazolinone def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative." [] synonym: "MCI" RELATED [ChEBI:] synonym: "5-Chloro-2-methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:] synonym: "5-chloro-2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "methylchloroisothiazolinone" RELATED [ChEBI:] synonym: "CMIT" RELATED [ChEBI:] synonym: "C4H4ClNOS" RELATED FORMULA [ChEBI:] synonym: "Cn1sc(Cl)cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1210149 "Beilstein Registry Number" xref: Wikipedia:Methylchloroisothiazolinone "Wikipedia" xref: ChEMBL:1218013 "ChEMBL COMPOUND" xref: CiteXplore:21616561 "PubMed citation" xref: ChemIDplus:26172-55-4 "CAS Registry Number" is_a: CHEBI:36588 is_a: CHEBI:48902 relationship: has_role CHEBI:33281 [Term] id: CHEBI:55370 name: imidazolidinone def: "An imidazolidine containing one or more oxo groups." [] synonym: "imidazolidinones" RELATED [ChEBI:] is_a: CHEBI:38261 is_a: CHEBI:36588 [Term] id: CHEBI:102029 name: sorbinil alt_id: CHEBI:45392 is_a: CHEBI:55370 is_a: CHEBI:23230 is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:37143 [Term] id: CHEBI:19906 name: 3-(3,5-dichlorophenyl)imidazolidine-2,4-dione is_a: CHEBI:36683 is_a: CHEBI:55370 [Term] id: CHEBI:24628 name: imidazolidine-2,4-dione is_a: CHEBI:55370 [Term] id: CHEBI:27612 name: hydantoin alt_id: CHEBI:24625 alt_id: CHEBI:5773 def: "An imidazolidine-2,4-dione that has formula C3H4N2O2." [] synonym: "2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus:] synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST Chemistry WebBook:] synonym: "Hydantoin" EXACT [KEGG COMPOUND:] synonym: "Glycolylurea" RELATED [KEGG COMPOUND:] synonym: "C3H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CNC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJRBRSLFGCUECM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:461-72-3 "CAS Registry Number" xref: Beilstein:110598 "Beilstein Registry Number" xref: ChEMBL:304451 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:461-72-3 "CAS Registry Number" xref: Gmelin:101266 "Gmelin Registry Number" xref: KEGG COMPOUND:C05146 "KEGG COMPOUND" xref: KEGG COMPOUND:461-72-3 "CAS Registry Number" is_a: CHEBI:24628 [Term] id: CHEBI:16354 name: N-methylhydantoin alt_id: CHEBI:7318 alt_id: CHEBI:21769 alt_id: CHEBI:12521 alt_id: CHEBI:12520 def: "An imidazolidine-2,4-dione that has formula C4H6N2O2." [] synonym: "1-methylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylhydantoin" RELATED [ChemIDplus:] synonym: "Dioxy-creatinine" RELATED [ChemIDplus:] synonym: "N-methylhydantoin" EXACT [UniProt:] synonym: "N-Methylhydantoin" EXACT [KEGG COMPOUND:] synonym: "N-Methylimidazolidine-2,4-dione" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=RHYBFKMFHLPQPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:616-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C02565 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27612 is_a: CHEBI:24628 [Term] id: CHEBI:24627 name: hydantoin-5-propionate is_a: CHEBI:24628 relationship: has_functional_parent CHEBI:27612 relationship: is_conjugate_base_of CHEBI:28297 [Term] id: CHEBI:28297 name: hydantoin-5-propionic acid alt_id: CHEBI:24626 alt_id: CHEBI:5774 relationship: has_functional_parent CHEBI:27612 is_a: CHEBI:24628 relationship: is_conjugate_acid_of CHEBI:24627 [Term] id: CHEBI:16342 name: L-5-carboxymethylhydantoin alt_id: CHEBI:6170 alt_id: CHEBI:13063 alt_id: CHEBI:21214 def: "An imidazolidine-2,4-dione having a carboxymethyl group at the 5-position." [] synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-5-Carboxymethylhydantoin" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQLZADYSWBCOX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03703 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27612 relationship: is_conjugate_acid_of CHEBI:57740 is_a: CHEBI:24628 [Term] id: CHEBI:8107 name: phenytoin alt_id: CHEBI:100921 def: "A imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5." [] synonym: "5,5-diphenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-diphenyltetrahydro-1H-2,4-imidazoledione" RELATED [ChEMBL:] synonym: "5,5-diphenylimidazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "5,5-Diphenyl-imidazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "DILANTIN" RELATED [ChEMBL:] synonym: "PHENTYTOIN" RELATED [ChEMBL:] synonym: "C15H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57-41-0 "CAS Registry Number" xref: KEGG DRUG:D00512 "KEGG DRUG" xref: KEGG COMPOUND:C07443 "KEGG COMPOUND" xref: Wikipedia:Phenytoin "Wikipedia" xref: DrugBank:DB00252 "DrugBank" xref: Beilstein:384532 "Beilstein Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: ChemIDplus:57-41-0 "CAS Registry Number" is_a: CHEBI:24628 relationship: has_functional_parent CHEBI:27612 [Term] id: CHEBI:7591 name: nitrofurantoin is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:24628 [Term] id: CHEBI:4317 name: dantrolene def: "The hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin." [] synonym: "1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dantrolene" EXACT [KEGG COMPOUND:] synonym: "dantrolene" RELATED INN [ChemIDplus:] synonym: "dantrolenum" RELATED INN [ChemIDplus:] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin" RELATED [ChemIDplus:] synonym: "dantroleno" RELATED INN [ChemIDplus:] synonym: "C14H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOMQRBLCMDCEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:705189 "Beilstein Registry Number" xref: KEGG DRUG:D02347 "KEGG DRUG" xref: ChEMBL:1220183 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06939 "KEGG COMPOUND" xref: Patent:NL6612588 "Patent" xref: Patent:US3415821 "Patent" xref: KEGG COMPOUND:7261-97-4 "CAS Registry Number" xref: ChemIDplus:7261-97-4 "CAS Registry Number" xref: DrugBank:DB01219 "DrugBank" is_a: CHEBI:24628 is_a: CHEBI:38532 relationship: has_role CHEBI:51371 relationship: is_conjugate_acid_of CHEBI:59697 [Term] id: CHEBI:4888 name: ethotoin alt_id: CHEBI:250452 def: "Hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective." [] synonym: "3-ethyl-5-phenylimidazolidin-2,4-dione" RELATED [ChemIDplus:] synonym: "ethotoine" RELATED INN [ChemIDplus:] synonym: "1-ethyl-2,5-dioxo-4-phenylimidazolidine" RELATED [ChemIDplus:] synonym: "ethotoin" RELATED INN [ChemIDplus:] synonym: "3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-3-ethyl-5-phenylhydantoin" RELATED [ChemIDplus:] synonym: "3-ethyl-5-phenylhydantoin" RELATED [ChemIDplus:] synonym: "ethotoinum" RELATED INN [ChemIDplus:] synonym: "etotoina" RELATED INN [ChemIDplus:] synonym: "3-ethyl-5-phenyl-2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "Ethotoin" EXACT [KEGG COMPOUND:] synonym: "1-ethyl-2,5-dioxo-4-phenylimidazolidine" RELATED [ChEBI:] synonym: "3-Ethyl-5-phenyl-imidazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN1C(=O)NC(C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:86-35-1 "CAS Registry Number" xref: Wikipedia:Ethotoin "Wikipedia" xref: ChemIDplus:86-35-1 "CAS Registry Number" xref: Patent:US2793157 "Patent" xref: KEGG COMPOUND:C07839 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-35-1 "CAS Registry Number" xref: DrugBank:DB00754 "DrugBank" xref: KEGG DRUG:D00708 "KEGG DRUG" is_a: CHEBI:24628 relationship: has_role CHEBI:35623 [Term] id: CHEBI:60359 name: (R)-ethotoin def: "The (R)-enantiomer of ethotoin." [] synonym: "etotoina" RELATED INN [ChEBI:] synonym: "ethotoinum" RELATED INN [ChEBI:] synonym: "ethotoin" RELATED INN [ChEBI:] synonym: "ethotoine" RELATED INN [ChEBI:] synonym: "(5R)-3-ethyl-5-phenylhydantoin" RELATED [ChEBI:] synonym: "(5R)-3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)N[C@@H](C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZQIFWWUIBRPBZ-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00754 "DrugBank" is_a: CHEBI:4888 relationship: is_enantiomer_of CHEBI:60360 [Term] id: CHEBI:60360 name: (S)-ethotoin def: "The (S)-enantiomer of ethotoin." [] synonym: "(5S)-3-ethyl-5-phenylhydantoin" RELATED [ChEBI:] synonym: "etotoina" RELATED INN [ChEBI:] synonym: "ethotoinum" RELATED INN [ChEBI:] synonym: "(5S)-3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ethotoin" RELATED INN [ChEBI:] synonym: "ethotoine" RELATED INN [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)N[C@H](C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZQIFWWUIBRPBZ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:957427 "ChEMBL COMPOUND" xref: DrugBank:DB00754 "DrugBank" is_a: CHEBI:4888 relationship: is_enantiomer_of CHEBI:60359 [Term] id: CHEBI:7573 name: nilutamide def: "An imidazolidinone that has formula C12H10F3N3O4." [] synonym: "nilutamidum" RELATED INN [ChemIDplus:] synonym: "5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin" RELATED [ChemIDplus:] synonym: "Nilandron" RELATED BRAND_NAME [DrugBank:] synonym: "nilutamida" RELATED INN [ChemIDplus:] synonym: "Nilutamide" EXACT [KEGG COMPOUND:] synonym: "5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "nilutamide" RELATED INN [KEGG DRUG:] synonym: "C12H10F3N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Nilutamide "Wikipedia" xref: Patent:US4097578 "Patent" xref: Patent:DE2649925 "Patent" xref: KEGG COMPOUND:C08164 "KEGG COMPOUND" xref: DrugBank:DB00665 "DrugBank" xref: ChEMBL:349414 "ChEMBL COMPOUND" xref: Beilstein:841906 "Beilstein Registry Number" xref: ChemIDplus:63612-50-0 "CAS Registry Number" xref: KEGG COMPOUND:63612-50-0 "CAS Registry Number" xref: KEGG DRUG:D00965 "KEGG DRUG" is_a: CHEBI:37143 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35497 is_a: CHEBI:55370 [Term] id: CHEBI:48574 name: phenylbutazone alt_id: CHEBI:8091 alt_id: CHEBI:44635 def: "1,2-Diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position." [] synonym: "4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione" RELATED [ChemIDplus:] synonym: "phenylbutazone" RELATED INN [ChemIDplus:] synonym: "phenylbutazonum" RELATED INN [ChemIDplus:] synonym: "4-butyl-1,2-diphenylpyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylbutazon" RELATED [ChemIDplus:] synonym: "fenilbutazona" RELATED INN [ChemIDplus:] synonym: "3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine" RELATED [ChemIDplus:] synonym: "Phenbutazone" RELATED [KEGG COMPOUND:] synonym: "Phenylbutazone" EXACT [KEGG COMPOUND:] synonym: "4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE" RELATED [PDBeChem:] synonym: "C19H20N2O2" RELATED FORMULA [ChEBI:] synonym: "C19H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Phenylbutazone "Wikipedia" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG DRUG:D00510 "KEGG DRUG" xref: ChEMBL:112417 "ChEMBL COMPOUND" xref: Beilstein:290080 "Beilstein Registry Number" xref: KEGG COMPOUND:C07440 "KEGG COMPOUND" xref: KEGG COMPOUND:50-33-9 "CAS Registry Number" xref: PDBeChem:P1Z "PDBeChem" is_a: CHEBI:36588 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 is_a: CHEBI:38312 [Term] id: CHEBI:32173 name: suxibuzone def: "Phenylbutazone carrying a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone." [] synonym: "4-Hydroxymethylbutazolidine hemisuccinate" RELATED [ChemIDplus:] synonym: "4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate" RELATED [ChemIDplus:] synonym: "suxibuzonum" RELATED INN [ChemIDplus:] synonym: "suxibuzone" RELATED INN [KEGG DRUG:] synonym: "suxibuzona" RELATED INN [ChemIDplus:] synonym: "C24H26N2O6" RELATED FORMULA [ChEBI:] synonym: "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONWXNHPOAGOMTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01289 "KEGG DRUG" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG DRUG:27470-51-5 "CAS Registry Number" xref: ChEMBL:938204 "ChEMBL COMPOUND" xref: Beilstein:904563 "Beilstein Registry Number" xref: ChemIDplus:27470-51-5 "CAS Registry Number" is_a: CHEBI:38312 is_a: CHEBI:36588 relationship: has_role CHEBI:50266 [Term] id: CHEBI:63559 name: HBOA def: "A cyclic pseudoketone that consists of 1,4-benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.." [] synonym: "2-Hydroxy-1,4-benzoxazin-3-one" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [ChEBI:] synonym: "OC1Oc2ccccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15769 "KEGG COMPOUND" xref: CiteXplore:21214244 "PubMed citation" xref: SUBMITTER:10385992 "PubMed citation" xref: CiteXplore:12324332 "PubMed citation" xref: CiteXplore:11393516 "PubMed citation" xref: CiteXplore:10680174 "PubMed citation" xref: CiteXplore:16042337 "PubMed citation" xref: CiteXplore:14595855 "PubMed citation" xref: Reaxys:149851 "Reaxys Registry Number" xref: CiteXplore:12240993 "PubMed citation" xref: CiteXplore:16478218 "PubMed citation" xref: ChEMBL:545818 "ChEMBL COMPOUND" xref: CiteXplore:15241920 "PubMed citation" xref: CiteXplore:17681563 "PubMed citation" xref: CiteXplore:16668055 "PubMed citation" is_a: CHEBI:46969 is_a: CHEBI:36588 relationship: has_role CHEBI:62215 [Term] id: CHEBI:64530 name: brevianamide F def: "A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L)-tryptophan and L-proline)." [] synonym: "tryptophan-proline diketopiperazine" RELATED [ChEBI:] synonym: "cyclo-(Trp-Pro)" RELATED [ChEBI:] synonym: "L-prolyl-L-tryptophan anhydride" RELATED [ChEBI:] synonym: "L-tryptophyl-L-proline cyclic anhydride" RELATED [ChEBI:] synonym: "(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-L-Trp-L-Pro" RELATED [ChEBI:] synonym: "cyclo-L-tryptophanyl-L-proline" RELATED [ChEBI:] synonym: "C16H17N3O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYFZBPVMVYTEKZ-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19842066 "PubMed citation" xref: CiteXplore:19662574 "PubMed citation" xref: CiteXplore:17464044 "PubMed citation" xref: ChemIDplus:38136-70-8 "CAS Registry Number" xref: CiteXplore:12542896 "PubMed citation" xref: CiteXplore:12946134 "PubMed citation" xref: CiteXplore:19373974 "PubMed citation" xref: CiteXplore:21105662 "PubMed citation" xref: CiteXplore:11058035 "PubMed citation" xref: CiteXplore:12369454 "PubMed citation" xref: Reaxys:625131 "Reaxys Registry Number" xref: CiteXplore:16000710 "PubMed citation" xref: CiteXplore:16755625 "PubMed citation" xref: ChEMBL:665278 "ChEMBL COMPOUND" xref: CiteXplore:7697760 "PubMed citation" relationship: has_role CHEBI:26619 is_a: CHEBI:48337 is_a: CHEBI:24828 is_a: CHEBI:36588 [Term] id: CHEBI:36589 name: acyclic pseudoketone def: "Compounds in which an acyclic carbonyl group is bonded to one or two acyclic skeletal heteroatoms, except nitrogen, halogen, or halogenoid atoms, or to a heteroatom of a ring or ring system." [] synonym: "acyclic pseudoketone" EXACT [IUPAC:] synonym: "acyclic pseudoketones" RELATED [ChEBI:] synonym: "acyclic pseudoketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36585 [Term] id: CHEBI:9233 name: spiperone def: "A pseudoketone that has formula C23H26FN3O2." [] synonym: "espiperona" RELATED INN [ChemIDplus:] synonym: "Spiropitan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "spiperone" RELATED INN [ChemIDplus:] synonym: "spiperonum" RELATED INN [ChemIDplus:] synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26FN3O2" RELATED FORMULA [KEGG DRUG:] synonym: "Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKGZKTPJOSAWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01051 "KEGG DRUG" xref: KEGG DRUG:749-02-0 "CAS Registry Number" xref: Beilstein:632204 "Beilstein Registry Number" xref: ChemIDplus:749-02-0 "CAS Registry Number" xref: ChEMBL:104634 "ChEMBL COMPOUND" relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35476 is_a: CHEBI:37143 is_a: CHEBI:35624 is_a: CHEBI:36585 [Term] id: CHEBI:64207 name: spiramide def: "An azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour." [] synonym: "8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "spiramidum" RELATED INN [ChemIDplus:] synonym: "spiramide" RELATED INN [ChemIDplus:] synonym: "AMI-193" RELATED [ChEBI:] synonym: "espiramida" RELATED INN [ChemIDplus:] synonym: "C22H26FN3O2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=FJUKDAZEABGEIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3238216 "Patent" xref: CiteXplore:11124389 "PubMed citation" xref: CiteXplore:19875674 "PubMed citation" xref: CiteXplore:4776656 "PubMed citation" xref: ChemIDplus:510-74-7 "CAS Registry Number" xref: Wikipedia:Spiramide "Wikipedia" xref: CiteXplore:17965538 "PubMed citation" xref: CiteXplore:4474849 "PubMed citation" xref: ChEMBL:229410 "ChEMBL COMPOUND" xref: Reaxys:631679 "Reaxys Registry Number" is_a: CHEBI:35624 is_a: CHEBI:37143 is_a: CHEBI:36585 is_a: CHEBI:35618 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 [Term] id: CHEBI:36604 name: metal carbonyl synonym: "metal carbonyls" RELATED [ChEBI:] synonym: "metal carbonyls" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 [Term] id: CHEBI:30372 name: tetracarbonylnickel def: "A metal carbonyl that has formula C4NiO4." [] synonym: "[Ni(CO)4]" RELATED [IUPAC:] synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel carbonyl" RELATED [ChemIDplus:] synonym: "Nickel tetracarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "tetracarbonylnickel(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4NiO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Ni](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CO.Ni/c4*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDHUGLHGCVIEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101586 "Gmelin Registry Number" xref: ChemIDplus:13463-39-3 "CAS Registry Number" xref: Beilstein:6122797 "Beilstein Registry Number" xref: Gmelin:3135 "Gmelin Registry Number" xref: Beilstein:6711606 "Beilstein Registry Number" xref: MolBase:138 "MolBase" xref: NIST Chemistry WebBook:13463-39-3 "CAS Registry Number" is_a: CHEBI:35438 is_a: CHEBI:36604 [Term] id: CHEBI:30251 name: pentacarbonyliron def: "A metal carbonyl that has formula C5FeO5." [] synonym: "[Fe(CO)5]" RELATED [IUPAC:] synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC:] synonym: "iron pentacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "pentacarbonyliron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeO5" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CO.Fe/c5*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=FYOFOKCECDGJBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13463-40-6 "CAS Registry Number" xref: ChemIDplus:13463-40-6 "CAS Registry Number" xref: MolBase:49 "MolBase" xref: Gmelin:3567 "Gmelin Registry Number" xref: Gmelin:3568 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:30840 name: dicarbonyldinitrosyliron def: "A metal carbonyl that has formula C2FeN2O4." [] synonym: "[Fe(CO)2(NO)2]" RELATED [MolBase:] synonym: "dicarbonyldinitrosyliron" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbonyldinitrosyliron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2FeN2O4" RELATED FORMULA [ChEBI:] synonym: "O=N[Fe](N=O)(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CO.Fe.2NO/c2*1-2;;2*1-2/q;;+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQJKXWPSVXRALZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:231 "MolBase" xref: Gmelin:26982 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13682-74-1 "CAS Registry Number" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:30666 name: bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo) def: "A metal carbonyl that has formula C16H10Mo2O6." [] synonym: "[(OC)3(Cp)MoMo(CO)3(Cp)]" RELATED [ChEBI:] synonym: "bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(Mo(CO)3Cp)(CO)3Cp]" RELATED [MolBase:] synonym: "[Mo(CO)3(Cp)]2" RELATED [ChEBI:] synonym: "C16H10Mo2O6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo]1234(C#[O])(C#[O])(C5C1C2C3C45)[Mo]1234(C#[O])(C#[O])(C#[O])C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XCUPBPUEWLTPMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1051867 "Gmelin Registry Number" xref: MolBase:964 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30668 name: bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+) def: "A metal carbonyl that has formula C13H16As2BrMoO3." [] synonym: "[MoBr(CO)3(diars)](+)" RELATED [IUPAC:] synonym: "[MoBr(CO)3Diars](+)" RELATED [MolBase:] synonym: "bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)" EXACT [IUPAC:] synonym: "C13H16As2BrMoO3" RELATED FORMULA [ChEBI:] synonym: "C[As+]1(C)c2ccccc2[As+](C)(C)[Mo-]1(Br)(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16As2.3CO.BrH.Mo/c1-11(2)9-7-5-6-8-10(9)12(3)4;3*1-2;;/h5-8H,1-4H3;;;;1H;/q;;;;;+2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JESPAOUXNGIWBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MolBase:318 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35202 [Term] id: CHEBI:30665 name: carbonylbis(eta(5)-cyclopentadienyl)molybdenum def: "A metal carbonyl that has formula C11H10MoO." [] synonym: "carbonylbis(eta(5)-cyclopentadienyl)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(eta(5)-C5H5)2(CO)]" RELATED [IUPAC:] synonym: "[Mo(CO)Cp2]" RELATED [MolBase:] synonym: "C11H10MoO" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo]123456789C%10C1C2C3C4%10.C51C6C7C8C91" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLYDGJNFFWZAIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:51025 "Gmelin Registry Number" xref: MolBase:938 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35202 [Term] id: CHEBI:30670 name: tricarbonyl(diethylenetriamine)molybdenum def: "A metal carbonyl that has formula C7H13MoN3O3." [] synonym: "[Mo(CO)3Dien]" RELATED [MolBase:] synonym: "[Mo(CO)3(dien)]" RELATED [IUPAC:] synonym: "tricarbonyl[N-(2-aminoethyl)ethane-1,2-diamine]molybdenum(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13MoN3O3" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]2([H])CC[N]([H])([H])[Mo]12(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13N3.3CO.Mo/c5-1-3-7-4-2-6;3*1-2;/h7H,1-6H2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PZQIVTVPYSGKIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:279 "MolBase" xref: Gmelin:281041 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30508 name: hexacarbonylmolybdenum def: "A metal carbonyl that has formula C6MoO6." [] synonym: "hexacarbonylmolybdenum(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylmolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CO)6]" RELATED [MolBase:] synonym: "molybdenum hexacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "C6MoO6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CO.Mo/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KMKBZNSIJQWHJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13939-06-5 "CAS Registry Number" xref: MolBase:2 "MolBase" xref: Gmelin:562210 "Gmelin Registry Number" xref: Gmelin:3798 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30250 name: tetracarbonylferrate(2-) def: "A metal carbonyl that has formula C4FeO4." [] synonym: "tetracarbonylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylferrate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(CO)4](2-)" RELATED [IUPAC:] synonym: "C4FeO4" RELATED FORMULA [ChEBI:] synonym: "N#C[Fe--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.Fe/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SVDMRGAXKUNNSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82666 "Gmelin Registry Number" xref: MolBase:264 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:37856 name: hexacarbonylvanadate(1-) def: "A vanadium coordination entity that has formula C6O6V." [] synonym: "hexacarbonylvanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylvanadate(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "[V(CO)6](-)" RELATED [MolBase:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CO.V/c6*1-2;/q;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJSYZIBSVYVNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:27710 "Gmelin Registry Number" xref: ChemIDplus:20644-87-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20644-87-5 "CAS Registry Number" xref: MolBase:407 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35166 [Term] id: CHEBI:37857 name: hexacarbonylvanadium def: "A vanadium coordination entity that has formula C6O6V." [] synonym: "hexacarbonylvanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium carbonyl" RELATED [ChemIDplus:] synonym: "[V(CO)6]" RELATED [MolBase:] synonym: "hexacarbonylvanadium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium hexacarbonyl" RELATED [ChEBI:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CO.V/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=BVSRFQDQORQURQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3893 "Gmelin Registry Number" xref: MolBase:274 "MolBase" xref: ChemIDplus:20644-87-5 "CAS Registry Number" is_a: CHEBI:36604 is_a: CHEBI:35166 [Term] id: CHEBI:35873 name: carboxylic anhydride def: "Anhydrides derived from carboxylic acids." [] synonym: "carboxylic anhydride" EXACT [ChEBI:] synonym: "carboxylic anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:36606 is_a: CHEBI:36586 [Term] id: CHEBI:36631 name: acyclic carboxylic anhydride synonym: "acyclic carboxylic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic carboxylic anhydride" EXACT [ChEBI:] synonym: "acyclic carboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:35873 is_a: CHEBI:36608 [Term] id: CHEBI:36610 name: acetic anhydride def: "An acyclic carboxylic anhydride that has formula C4H6O3." [] synonym: "acetic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeureanhydrid" RELATED [ChEBI:] synonym: "anhydride acetique" RELATED [ChEBI:] synonym: "acetyl oxide" RELATED [ChemIDplus:] synonym: "acetanhydride" RELATED [NIST Chemistry WebBook:] synonym: "ethanoic anhydrate" RELATED [NIST Chemistry WebBook:] synonym: "ethanoic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFDIJRYMOXRFFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-24-7 "CAS Registry Number" xref: NIST Chemistry WebBook:108-24-7 "CAS Registry Number" xref: ChEMBL:829703 "ChEMBL COMPOUND" xref: Gmelin:26415 "Gmelin Registry Number" xref: Beilstein:385737 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:36633 name: acetic benzoic anhydride def: "An acyclic carboxylic anhydride that has formula C9H8O3." [] synonym: "acetic benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBNMPMLFONTPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2357699 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:36657 name: formic anhydride def: "An acyclic carboxylic anhydride that has formula C2H2O3." [] synonym: "formic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "formic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OC([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGRCVDNFAQIKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1558-67-4 "CAS Registry Number" xref: Gmelin:1041427 "Gmelin Registry Number" xref: Beilstein:1901016 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:48500 name: tert-butoxycarbonyl anhydride def: "An acyclic carboxylic anhydride that has formula C10H18O5." [] synonym: "Di(tert-butyl) carbonate" RELATED [ChemIDplus:] synonym: "di-tert-butyl dicarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Boc2O" RELATED [ChEBI:] synonym: "bis(tert-butoxycarbonyl)oxide" RELATED [ChEBI:] synonym: "BOC-anhydride" RELATED [ChemIDplus:] synonym: "C10H18O5" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DYHSDKLCOJIUFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1911173 "Beilstein Registry Number" xref: ChemIDplus:24424-99-5 "CAS Registry Number" is_a: CHEBI:36631 relationship: has_functional_parent CHEBI:48501 [Term] id: CHEBI:48502 name: tert-butoxycarbonyl group synonym: "Bu(t)OCO-" RELATED [JCBN:] synonym: "t-Boc group" RELATED [ChEBI:] synonym: "Me3C-OCO-" RELATED [JCBN:] synonym: "Boc group" RELATED [ChEBI:] synonym: "Boc" RELATED [JCBN:] synonym: "t-butoxycarbonyl" RELATED [JCBN:] synonym: "t-BuOCO-" RELATED [JCBN:] synonym: "tert-butoxycarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48500 is_a: CHEBI:33249 relationship: has_role CHEBI:51087 [Term] id: CHEBI:48501 name: dicarbonic acid def: "A chalcocarbonic acid that has formula C2H2O5." [] synonym: "Pyrocarbonic acid" RELATED [ChemIDplus:] synonym: "dicarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)OC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFTFAPZRGNKQPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:503-81-1 "CAS Registry Number" xref: Beilstein:4957088 "Beilstein Registry Number" is_a: CHEBI:36631 is_a: CHEBI:36961 [Term] id: CHEBI:59051 name: diethyl pyrocarbonate alt_id: CHEBI:4525 def: "The diethyl ester of dicarbonic acid." [] synonym: "Diethyl oxydiformate" RELATED [NIST Chemistry WebBook:] synonym: "diethyl dicarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl pyrocarbonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Pyrocarbonate d'ethyle" RELATED [NIST Chemistry WebBook:] synonym: "Dicarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pyrocarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pyrokohlensaeure diaethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl pyrocarbonate" RELATED [NIST Chemistry WebBook:] synonym: "Oxydiformic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl pyrocarbonate" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:602268 "Gmelin Registry Number" xref: ChEMBL:184419 "ChEMBL COMPOUND" xref: Beilstein:637031 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1609-47-8 "CAS Registry Number" xref: KEGG COMPOUND:1609-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C11592 "KEGG COMPOUND" is_a: CHEBI:36631 relationship: has_functional_parent CHEBI:48501 [Term] id: CHEBI:48002 name: ketene def: "Carbonyl compounds where the C=O bond is conjugated to an alkylidene group." [] synonym: "ketenes" RELATED [ChEBI:] synonym: "C2OR2" RELATED FORMULA [ChEBI:] synonym: "[*]C([*])=C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36586 [Term] id: CHEBI:48003 name: ethenone def: "A ketene that has formula C2H2O." [] synonym: "Keto-ethylene" RELATED [ChemIDplus:] synonym: "Ketene" RELATED [ChemIDplus:] synonym: "Ethylenone" RELATED [NIST Chemistry WebBook:] synonym: "Carbomethene" RELATED [ChemIDplus:] synonym: "ethenone" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [ChemIDplus:] synonym: "C=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O/c1-2-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCGKOQOJPYTBIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:463-51-4 "CAS Registry Number" xref: Beilstein:1098282 "Beilstein Registry Number" xref: Gmelin:24996 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-51-4 "CAS Registry Number" is_a: CHEBI:48002 [Term] id: CHEBI:33308 name: carboxylic ester alt_id: CHEBI:3408 alt_id: CHEBI:23028 alt_id: CHEBI:13204 def: "An ester of a carboxylic acid." [] synonym: "carboxylic acid esters" RELATED [ChEBI:] synonym: "carboxylic esters" EXACT IUPAC_NAME [IUPAC:] synonym: "Carboxylic ester" EXACT [KEGG COMPOUND:] synonym: "carboxylic ester" EXACT [UniProt:] synonym: "CO2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02391 "KEGG COMPOUND" is_a: CHEBI:36586 is_a: CHEBI:35701 [Term] id: CHEBI:25000 name: lactone def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "lactona" RELATED [IUPAC:] synonym: "Laktone" RELATED [ChEBI:] synonym: "Lacton" RELATED [ChEBI:] synonym: "lactones" EXACT IUPAC_NAME [IUPAC:] synonym: "Lakton" RELATED [ChEBI:] synonym: "lactonas" RELATED [IUPAC:] synonym: "lactone" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33308 is_a: CHEBI:38104 is_a: CHEBI:35701 [Term] id: CHEBI:23140 name: chlorodienelactone is_a: CHEBI:25000 is_a: CHEBI:36683 [Term] id: CHEBI:16211 name: cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:10467 alt_id: CHEBI:23282 alt_id: CHEBI:12794 def: "The 2-chloro derivative of cis-4-carboxymethylenebut-2-en-1,4-olide." [] synonym: "(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "cis-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1366698 "Beilstein Registry Number" xref: KEGG COMPOUND:115793-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C04706 "KEGG COMPOUND" xref: UM-BBD:c0293 "UM-BBD compID" relationship: has_functional_parent CHEBI:18371 is_a: CHEBI:38122 relationship: is_conjugate_acid_of CHEBI:57681 is_a: CHEBI:23140 [Term] id: CHEBI:16773 name: trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:10708 alt_id: CHEBI:27045 alt_id: CHEBI:12861 def: "The trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide." [] synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [ChEBI:] synonym: "trans-2-chlorodienelactone" RELATED [ChEBI:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:22752-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C04729 "KEGG COMPOUND" xref: ChEBI:c0291 "UM-BBD compID" relationship: has_functional_parent CHEBI:38107 is_a: CHEBI:38122 relationship: is_conjugate_acid_of CHEBI:57891 is_a: CHEBI:23140 [Term] id: CHEBI:19296 name: 2,3,5-trichlorodienelactone is_a: CHEBI:23140 [Term] id: CHEBI:18946 name: delta-lactone synonym: "delta-lactona" RELATED [ChEBI:] synonym: "1,5-lactone" RELATED [ChEBI:] synonym: "delta-lactonas" RELATED [ChEBI:] synonym: "delta-lactones" RELATED [ChEBI:] synonym: "delta-lactone" EXACT [ChEBI:] synonym: "1,5-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 [Term] id: CHEBI:16545 name: 5-valerolactone alt_id: CHEBI:2127 alt_id: CHEBI:20632 alt_id: CHEBI:12166 def: "A delta-lactone that has formula C5H8O2." [] synonym: "tetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-Valerolactone" RELATED [KEGG COMPOUND:] synonym: "5-Valerolactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZJPLYNZGCXSJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:542-28-9 "CAS Registry Number" xref: ChEMBL:589849 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02240 "KEGG COMPOUND" xref: KEGG COMPOUND:542-28-9 "CAS Registry Number" is_a: CHEBI:18946 [Term] id: CHEBI:488 name: 1,2-campholide def: "A delta-lactone that has formula C10H16O2." [] synonym: "1,2-Campholide" EXACT [KEGG COMPOUND:] synonym: "1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMSBLBSHJLGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:120056 "Beilstein Registry Number" xref: KEGG COMPOUND:C02108 "KEGG COMPOUND" is_a: CHEBI:18946 [Term] id: CHEBI:50360 name: (-)-1,2-campholide def: "A 1,2-campholide that has formula C10H16O2." [] synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMSBLBSHJLGO-GMSGAONNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3824 "Beilstein Registry Number" is_a: CHEBI:488 [Term] id: CHEBI:37581 name: gamma-lactone alt_id: CHEBI:541 alt_id: CHEBI:13194 alt_id: CHEBI:18937 alt_id: CHEBI:22971 def: "A lactone having a five-membered lactone ring." [] synonym: "gamma-lactona" RELATED [ChEBI:] synonym: "gamma-lactones" RELATED [ChEBI:] synonym: "gamma-Laktone" RELATED [ChEBI:] synonym: "gamma-lactonas" RELATED [ChEBI:] synonym: "1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "a 1,4-lactone" RELATED [UniProt:] synonym: "1,4-lactones" RELATED [ChEBI:] synonym: "butyrolactones" RELATED [ChEBI:] xref: CiteXplore:18789684 "PubMed citation" is_a: CHEBI:25000 [Term] id: CHEBI:36437 name: angelica lactone synonym: "angelica lactone" EXACT [ChemIDplus:] synonym: "5-methylfuran-2-one" RELATED [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1333-38-6 "CAS Registry Number" is_a: CHEBI:37581 [Term] id: CHEBI:36433 name: alpha-angelica lactone def: "An angelica lactone that has formula C5H6O2." [] synonym: "4-hydroxypent-3-enoic acid lactone" RELATED [ChemIDplus:] synonym: "alpha-angelicalactone" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-pentenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "gamma-methyl-beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylfuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(2)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta,gamma-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Angelicalacton" RELATED [ChEBI:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QOTQFLOTGBBMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:591-12-8 "CAS Registry Number" xref: ChemIDplus:591-12-8 "CAS Registry Number" xref: Beilstein:108394 "Beilstein Registry Number" xref: Gmelin:719829 "Gmelin Registry Number" xref: ChEMBL:589848 "ChEMBL COMPOUND" is_a: CHEBI:36437 relationship: is_tautomer_of CHEBI:36436 relationship: has_functional_parent CHEBI:38120 is_a: CHEBI:50523 [Term] id: CHEBI:36436 name: beta-angelica lactone def: "An angelica lactone that has formula C5H6O2." [] synonym: "2-penten-4-olide" RELATED [ChemIDplus:] synonym: "Delta(1)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-Angelicalacton" RELATED [ChEBI:] synonym: "beta-angelicalactone" RELATED [ChEBI:] synonym: "alpha,beta-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-methyl-alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-2-pentenoic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "4-hydroxypent-2-enoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:591-11-7 "CAS Registry Number" xref: Gmelin:1217804 "Gmelin Registry Number" xref: Beilstein:108058 "Beilstein Registry Number" xref: ChEMBL:172059 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:591-11-7 "CAS Registry Number" is_a: CHEBI:36437 relationship: is_tautomer_of CHEBI:36433 relationship: has_functional_parent CHEBI:38118 is_a: CHEBI:50523 [Term] id: CHEBI:36443 name: (R)-5-methylfuran-2(5H)-one def: "A beta-angelica lactone that has formula C5H6O2." [] synonym: "(5R)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4657447 "Beilstein Registry Number" xref: Beilstein:4291217 "Beilstein Registry Number" is_a: CHEBI:36436 relationship: is_enantiomer_of CHEBI:36444 [Term] id: CHEBI:36444 name: (S)-5-methylfuran-2(5H)-one def: "A beta-angelica lactone that has formula C5H6O2." [] synonym: "(5S)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4291218 "Beilstein Registry Number" xref: Beilstein:4291219 "Beilstein Registry Number" is_a: CHEBI:36436 relationship: is_enantiomer_of CHEBI:36443 [Term] id: CHEBI:38085 name: phthalide is_a: CHEBI:37581 is_a: CHEBI:38831 [Term] id: CHEBI:1458 name: (Z)-3-butylidene-7-hydroxyphthalide def: "A 2-benzofuran consisting of phthalide having a butylidene group at the 3-position." [] synonym: "senkyunolide B" RELATED [ChEBI:] synonym: "(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-3-butylidenephthalide" RELATED [ChEBI:] synonym: "(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:] synonym: "3-Butylidene-7-hydroxyphthalide" RELATED [KEGG COMPOUND:] synonym: "C12H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C1/OC(=O)c2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=XLFDJKJEYMKLJX-YFHOEESVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3544588 "Beilstein Registry Number" xref: Reaxys:3544588 "Reaxys Registry Number" xref: KEGG COMPOUND:93236-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C09921 "KEGG COMPOUND" xref: Patent:KR20050023998 "Patent" relationship: has_functional_parent CHEBI:38085 is_a: CHEBI:38831 [Term] id: CHEBI:47617 name: 4,5,6,7-tetrachlorophthalide relationship: has_functional_parent CHEBI:38085 is_a: CHEBI:36683 [Term] id: CHEBI:36439 name: alpha'-angelica lactone def: "A gamma-lactone that has formula C5H6O2." [] synonym: "dihydro-5-methylenefuran-2(3H)-one" RELATED [ChemIDplus:] synonym: "gamma-methylene-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIFBVNDLLGPEKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10008-73-8 "CAS Registry Number" xref: Beilstein:1560870 "Beilstein Registry Number" xref: ChEMBL:250998 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:10008-73-8 "CAS Registry Number" is_a: CHEBI:22950 is_a: CHEBI:37581 [Term] id: CHEBI:17803 name: dehydro-D-arabinono-1,4-lactone alt_id: CHEBI:20925 alt_id: CHEBI:4272 alt_id: CHEBI:12889 def: "A gamma-lactone that has formula C5H6O5." [] synonym: "(5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82335 "Beilstein Registry Number" xref: KEGG COMPOUND:C06316 "KEGG COMPOUND" is_a: CHEBI:37581 relationship: is_conjugate_acid_of CHEBI:58277 [Term] id: CHEBI:53076 name: 4-(ethoxymethylene)-2-phenyloxazol-5-one def: "A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "OXA" RELATED [ChEBI:] synonym: "2-phenyl-4-ethoxymethylene-5-oxazolone" RELATED [ChEBI:] synonym: "phOx" RELATED [ChEBI:] synonym: "phenyl Ox" RELATED [ChEBI:] synonym: "oxazolone" RELATED [ChEBI:] synonym: "4-(ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-oxazolone" RELATED [ChEBI:] synonym: "PhOx" RELATED [ChEBI:] synonym: "4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one" RELATED [ChemIDplus:] synonym: "C12H11NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SJHPCNCNNSSLPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12176098 "PubMed citation" xref: CiteXplore:19647056 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:17163956 "PubMed citation" xref: CiteXplore:15328335 "PubMed citation" xref: ChemIDplus:15646-46-5 "CAS Registry Number" xref: Beilstein:163055 "Beilstein Registry Number" xref: CiteXplore:6689303 "PubMed citation" xref: CiteXplore:7868912 "PubMed citation" xref: CiteXplore:90089 "PubMed citation" xref: CiteXplore:6454743 "PubMed citation" is_a: CHEBI:46812 is_a: CHEBI:37581 [Term] id: CHEBI:53580 name: 4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one def: "A 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "4-(ethoxymethylidene)-2-(furan-2-yl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Furyl ox" RELATED [ChemIDplus:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUXYCJTSXXWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80589-23-7 "CAS Registry Number" xref: CiteXplore:6689303 "PubMed citation" is_a: CHEBI:37581 is_a: CHEBI:46812 [Term] id: CHEBI:53744 name: 2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one def: "An oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "NO2-phOx" RELATED [ChEBI:] synonym: "4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMARVJHNAZOGEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:90089 "PubMed citation" is_a: CHEBI:37581 is_a: CHEBI:46812 [Term] id: CHEBI:58995 name: 4-(ethoxymethylene)-2-styryloxazol-5-one def: "A 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "2-Styryl-4-ethoxymethylene-5-oxazolone" RELATED [ChemIDplus:] synonym: "4-(ethoxymethylene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "styryloxazolone" RELATED [ChEBI:] synonym: "C14H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(OCC)=C1N=C(OC1=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10?" RELATED InChI [ChEBI:] synonym: "InChIKey=AHMVMWDNUHCKQY-OEQIPAJASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:94271-08-6 "CAS Registry Number" xref: Beilstein:21087 "Beilstein Registry Number" xref: CiteXplore:6689303 "PubMed citation" is_a: CHEBI:46812 is_a: CHEBI:37581 [Term] id: CHEBI:61229 name: 2-benzyl-4-hydroxymethylene-5-oxazolone def: "A 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively." [] synonym: "2-benzyl-4-(hydroxymethylene)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=APRNUCCTXLELPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8764391 "Reaxys Registry Number" is_a: CHEBI:46812 is_a: CHEBI:37581 relationship: is_conjugate_acid_of CHEBI:61228 [Term] id: CHEBI:5722 name: hinokinin alt_id: CHEBI:487491 def: "A lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) which is substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer)." [] synonym: "Hinokinin" EXACT [KEGG COMPOUND:] synonym: "(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:] synonym: "(3R-trans)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one" RELATED [ChEBI:] synonym: "(-)-hinokinin" RELATED [ChEBI:] synonym: "C20H18O6" RELATED FORMULA [ChEBI:] synonym: "O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDWGQGZPYDSYEL-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:95369 "Reaxys Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:95369 "Beilstein Registry Number" xref: KEGG COMPOUND:C10627 "KEGG COMPOUND" xref: CiteXplore:17141387 "PubMed citation" xref: KEGG COMPOUND:26543-89-5 "CAS Registry Number" xref: CiteXplore:18489708 "PubMed citation" xref: ChemIDplus:26543-89-5 "CAS Registry Number" is_a: CHEBI:25036 is_a: CHEBI:37581 relationship: has_role CHEBI:36335 [Term] id: CHEBI:65005 name: (-)-matairesinol def: "A lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer)." [] synonym: "(-)-matairesinol" EXACT [UniProt:] synonym: "Matairesinol" RELATED [KEGG COMPOUND:] synonym: "Artigenin congener" RELATED [DrugBank:] synonym: "3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MATGKVZWFZHCLI-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Matairesinol "Wikipedia" xref: Reaxys:93883 "Reaxys Registry Number" xref: CiteXplore:21597179 "PubMed citation" xref: CiteXplore:20734328 "PubMed citation" xref: SUBMITTER:CPD-8912 "MetaCyc" xref: KEGG COMPOUND:580-72-3 "CAS Registry Number" xref: CiteXplore:22396124 "PubMed citation" xref: CiteXplore:22483751 "PubMed citation" xref: CiteXplore:22037685 "PubMed citation" xref: CiteXplore:22646817 "PubMed citation" xref: DrugBank:DB04200 "DrugBank" xref: KEGG COMPOUND:C10682 "KEGG COMPOUND" xref: ChEMBL:392915 "ChEMBL COMPOUND" xref: ChemIDplus:580-72-3 "CAS Registry Number" xref: CiteXplore:22113872 "PubMed citation" xref: SUBMITTER:15653677 "PubMed citation" xref: PDBeChem:MAX "PDBeChem" xref: CiteXplore:21315909 "PubMed citation" xref: CiteXplore:21736835 "PubMed citation" xref: CiteXplore:21522091 "PubMed citation" xref: CiteXplore:19935713 "PubMed citation" is_a: CHEBI:25036 is_a: CHEBI:37581 relationship: has_role CHEBI:48422 relationship: has_role CHEBI:65023 [Term] id: CHEBI:22950 name: butan-4-olide def: "Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid." [] synonym: "butan-4-olides" RELATED [ChEBI:] synonym: "butanolide" RELATED [ChEBI:] is_a: CHEBI:37581 is_a: CHEBI:47016 [Term] id: CHEBI:42639 name: gamma-butyrolactone alt_id: CHEBI:18871 alt_id: CHEBI:42636 def: "A butan-4-olide that has formula C4H6O2." [] synonym: "Butyrolactone" RELATED [UM-BBD:] synonym: "4-Butyrolactone" RELATED [UM-BBD:] synonym: "dihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Butanolide" RELATED [UM-BBD:] synonym: "4-Hydroxybutyric acid lactone" RELATED [UM-BBD:] synonym: "4-Deoxytetronic acid" RELATED [UM-BBD:] synonym: "gamma-hydroxybutyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "1,2-butanolide" RELATED [UM-BBD:] synonym: "dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hydroxybutyric acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-butanolactone" RELATED [NIST Chemistry WebBook:] synonym: "GAMMA-BUTYROLACTONE" EXACT [PDBeChem:] synonym: "C4H6O2" RELATED FORMULA [UM-BBD:] synonym: "O=C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01770 "KEGG COMPOUND" xref: ChEMBL:257846 "ChEMBL COMPOUND" xref: ChEBI:c0033 "UM-BBD compID" xref: ChemIDplus:96-48-0 "CAS Registry Number" xref: NIST Chemistry WebBook:96-48-0 "CAS Registry Number" xref: PDBeChem:GBL "PDBeChem" relationship: has_role CHEBI:50911 is_a: CHEBI:22950 [Term] id: CHEBI:37394 name: podorhizol def: "A benzodioxole that has formula C22H24O8." [] synonym: "(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNWCWBJEKCTIML-PNHOKKKMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:582726 "ChEMBL COMPOUND" xref: ChemIDplus:59366-91-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:42639 is_a: CHEBI:38298 [Term] id: CHEBI:27901 name: podorhizol beta-D-glucoside alt_id: CHEBI:26166 alt_id: CHEBI:8282 def: "A beta-D-glucoside that has formula C28H34O13." [] synonym: "(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxotetrahydrofuran-3-yl](3,4,5-trimethoxyphenyl)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Podorhizol beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C28H34O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IETDTZKBVWFSKR-XYEVPOBGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10876 "KEGG COMPOUND" xref: KEGG COMPOUND:17187-73-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:37394 is_a: CHEBI:22798 [Term] id: CHEBI:17289 name: homoserine lactone alt_id: CHEBI:1017 alt_id: CHEBI:19468 alt_id: CHEBI:30656 alt_id: CHEBI:11522 def: "A butan-4-olide having an amino substituent at the 2-position." [] synonym: "HSLs" RELATED [ChEBI:] synonym: "HSL" RELATED [ChEBI:] synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-gamma-butyrolactone" RELATED [ChEBI:] synonym: "2-Aminobutan-4-olide" RELATED [KEGG COMPOUND:] synonym: "Hsl" RELATED [IUPAC:] synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02926 "KEGG COMPOUND" xref: ChemIDplus:1192-20-7 "CAS Registry Number" xref: Beilstein:80584 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:58093 is_a: CHEBI:22950 [Term] id: CHEBI:30657 name: D-homoserine lactone def: "The D-enantiomer of homoserine lactone." [] synonym: "D-homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80585 "Beilstein Registry Number" is_a: CHEBI:17289 relationship: is_enantiomer_of CHEBI:30655 [Term] id: CHEBI:30655 name: L-homoserine lactone def: "The L-enantiomer of homoserine lactone." [] synonym: "L-homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80586 "Beilstein Registry Number" is_a: CHEBI:17289 relationship: is_enantiomer_of CHEBI:30657 relationship: is_conjugate_base_of CHEBI:58633 [Term] id: CHEBI:27908 name: 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one alt_id: CHEBI:1745 alt_id: CHEBI:20268 is_a: CHEBI:22950 [Term] id: CHEBI:39460 name: xi,xi-pilocarpine def: "A butan-4-olide that has formula C11H16N2O2." [] synonym: "3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CCC1C(COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86186 "Beilstein Registry Number" is_a: CHEBI:24780 is_a: CHEBI:22950 [Term] id: CHEBI:39459 name: isopilocarpine synonym: "rel-(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] xref: Beilstein:86192 "Beilstein Registry Number" is_a: CHEBI:39460 [Term] id: CHEBI:39458 name: (+)-isopilocarpine def: "An isopilocarpine that has formula C11H16N2O2." [] synonym: "beta-pilocarpine" RELATED [ChemIDplus:] synonym: "3-isopilocarpine" RELATED [ChemIDplus:] synonym: "(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-isopilocarpine" EXACT [ChemIDplus:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:531-35-1 "CAS Registry Number" xref: Beilstein:86188 "Beilstein Registry Number" xref: ChEMBL:246559 "ChEMBL COMPOUND" is_a: CHEBI:39459 relationship: is_enantiomer_of CHEBI:39461 [Term] id: CHEBI:39461 name: (-)-isopilocarpine def: "An isopilocarpine that has formula C11H16N2O2." [] synonym: "(3S,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86189 "Beilstein Registry Number" is_a: CHEBI:39459 relationship: is_enantiomer_of CHEBI:39458 [Term] id: CHEBI:39462 name: pilocarpine synonym: "rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] xref: Beilstein:86191 "Beilstein Registry Number" is_a: CHEBI:39460 [Term] id: CHEBI:8207 name: (+)-pilocarpine def: "A pilocarpine that has formula C11H16N2O2." [] synonym: "(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "(+)-pilocarpine" EXACT [NIST Chemistry WebBook:] synonym: "(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-cis)-3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "Pilocarpine" RELATED [KEGG COMPOUND:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07474 "KEGG COMPOUND" xref: Beilstein:86187 "Beilstein Registry Number" xref: Wikipedia:Pilocarpine "Wikipedia" xref: KEGG COMPOUND:92-13-7 "CAS Registry Number" xref: ChEMBL:114406 "ChEMBL COMPOUND" xref: ChemIDplus:92-13-7 "CAS Registry Number" xref: NIST Chemistry WebBook:92-13-7 "CAS Registry Number" relationship: has_role CHEBI:39456 is_a: CHEBI:39462 relationship: is_enantiomer_of CHEBI:39464 [Term] id: CHEBI:39464 name: (-)-pilocarpine def: "A pilocarpine that has formula C11H16N2O2." [] synonym: "(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-PSASIEDQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86190 "Beilstein Registry Number" xref: ChEMBL:708732 "ChEMBL COMPOUND" is_a: CHEBI:39462 relationship: is_enantiomer_of CHEBI:8207 [Term] id: CHEBI:48569 name: gamma-valerolactone def: "A butan-4-olide that has formula C5H8O2." [] synonym: "dihydro-5-methyl-2(3H)-furanone," RELATED [NIST Chemistry WebBook:] synonym: "gamma-Pentalactone" RELATED [ChemIDplus:] synonym: "4-Hydroxypentanoic acid lactone" RELATED [ChemIDplus:] synonym: "gamma-Pentanolactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methyl-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "4-Pentanolide" RELATED [ChemIDplus:] synonym: "4-Methyl-4-hydroxybutanoic acid lactone" RELATED [ChemIDplus:] synonym: "4-Valerolactone" RELATED [ChemIDplus:] synonym: "4-Hydroxyvaleric acid lactone" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-29-2 "CAS Registry Number" xref: ChEMBL:422422 "ChEMBL COMPOUND" xref: Beilstein:80420 "Beilstein Registry Number" is_a: CHEBI:22950 relationship: has_role CHEBI:35617 [Term] id: CHEBI:48570 name: (R)-gamma-valerolactone def: "A gamma-valerolactone that has formula C5H8O2." [] synonym: "(+)-(R)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(+)-(R)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(R)-(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(5R)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3648300 "Beilstein Registry Number" xref: Beilstein:4655990 "Beilstein Registry Number" is_a: CHEBI:48569 relationship: is_enantiomer_of CHEBI:48571 [Term] id: CHEBI:48571 name: (S)-gamma-valerolactone def: "A gamma-valerolactone that has formula C5H8O2." [] synonym: "(-)-(S)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(S)-(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(-)-(S)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(5S)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80421 "Beilstein Registry Number" xref: Beilstein:3536337 "Beilstein Registry Number" is_a: CHEBI:48569 relationship: is_enantiomer_of CHEBI:48570 [Term] id: CHEBI:168774 name: bihapten 1 dimethyl ether def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position." [] synonym: "Lactone 8" RELATED [ChEBI:] synonym: "5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O4" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H32O4/c1-17-16-19(26-22(17)23)14-10-8-6-4-5-7-9-12-18-13-11-15-20(24-2)21(18)25-3/h11,13,15,19H,1,4-10,12,14,16H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MKFJRRMYWGERCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5597801 "Beilstein Registry Number" xref: ChEMBL:3806592 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:51681 [Term] id: CHEBI:104120 name: alpha-methylene gamma-butyrolactone def: "A butan-4-olide having a methylene group at the 3-position." [] synonym: "alpha-methylene gamma-butyrolactone" EXACT [ChEBI:] synonym: "Dihydro-3-methylene-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "alpha-Methylene butyrolactone" RELATED [ChemIDplus:] synonym: "Tulipalin A" RELATED [NIST Chemistry WebBook:] synonym: "3-Methylenedihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C=C1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSLDEZOOOSBFGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:547-65-9 "CAS Registry Number" xref: Gmelin:746139 "Gmelin Registry Number" xref: Beilstein:107939 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: NIST Chemistry WebBook:547-65-9 "CAS Registry Number" is_a: CHEBI:22950 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:49201 [Term] id: CHEBI:103989 name: 5,5-dimethyl-3-methylenedihydrofuran-2-one def: "A butan-4-olide having a methylene group at the 3-position and two methyl substituents at the 5-position." [] synonym: "5,5-dimethyl-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydro-5,5-dimethyl-3-methylene-(3H)-furan-2-one" RELATED [ChEBI:] synonym: "gamma,gamma-dimethyl-alpha-methylene-gamma-butyrolactone" RELATED [ChEBI:] synonym: "C7H10O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(=C)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYSDNLZCJQMZCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:107523 "Reaxys Registry Number" xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" xref: Beilstein:107523 "Beilstein Registry Number" is_a: CHEBI:22950 [Term] id: CHEBI:59142 name: 3-chloromethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(chloromethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(chloromethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11ClO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCl)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QLVKYJOAQOPROP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:36683 [Term] id: CHEBI:59144 name: 3-bromomethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(bromomethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(bromomethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11BrO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CBr)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUROMRVYVGXTOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:37141 [Term] id: CHEBI:61531 name: 3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(2-chloroethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-chloroethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(2-chloroethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C8H13ClO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCCl)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13ClO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UHQZJHFNOJSMBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:36683 is_a: CHEBI:22950 [Term] id: CHEBI:61542 name: 3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone def: "A butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(3-bromopropyl)-5,5-dimethyldihydro-2(3H)-furanone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-bromopropyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C9H15BrO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCCBr)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15BrO2/c1-9(2)6-7(4-3-5-10)8(11)12-9/h7H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JODBVEWLOHFHLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:22950 [Term] id: CHEBI:61539 name: 3-(2-bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-bromoethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(2-bromoethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "3-(2-bromoethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "3-(2-bromoethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13BrO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCBr)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13BrO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MNAISORFCPZIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:22950 [Term] id: CHEBI:50523 name: butenolide alt_id: CHEBI:38121 alt_id: CHEBI:22960 synonym: "butenolides" RELATED [ChEBI:] synonym: "2-furanone" RELATED [ChEBI:] synonym: "furan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37581 is_a: CHEBI:24129 [Term] id: CHEBI:64974 name: (-)-microperfuranone def: "A butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans." [] synonym: "(-)-4-benzyl-5-hydroxy-3-phenylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "microperfuranone" RELATED [ChEBI:] synonym: "C17H14O3" RELATED FORMULA [ChEBI:] synonym: "OC1OC(=O)C(c2ccccc2)=C1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFURXTOJWOOSEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22627757 "PubMed citation" xref: ChEMBL:602783 "ChEMBL COMPOUND" xref: CiteXplore:16872131 "PubMed citation" xref: Reaxys:18561504 "Reaxys Registry Number" xref: CiteXplore:16595963 "PubMed citation" is_a: CHEBI:50523 is_a: CHEBI:59770 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28906 name: protoanemonin alt_id: CHEBI:20447 alt_id: CHEBI:8585 def: "A butenolide that has formula C5H4O2." [] synonym: "5-methylenefuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methylene-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "Protoanemonin" EXACT [KEGG COMPOUND:] synonym: "cis-4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "C5H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYZJZKPGHQTJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105670 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-28-1 "CAS Registry Number" xref: ChemIDplus:108-28-1 "CAS Registry Number" xref: UM-BBD:c0298 "UM-BBD compID" xref: KEGG COMPOUND:108-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C07090 "KEGG COMPOUND" is_a: CHEBI:50523 [Term] id: CHEBI:11972 name: 4-carboxymethylenebut-2-en-4-olide def: "A butenolide having a carboxymethylene group at the 4-position." [] synonym: "(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethylenebut-2-en-4-olide" EXACT [UniProt:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3111 "Beilstein Registry Number" is_a: CHEBI:50523 relationship: is_conjugate_acid_of CHEBI:57263 [Term] id: CHEBI:18371 name: cis-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:23299 alt_id: CHEBI:10478 def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." [] synonym: "(5-oxo-2(5H)-furanylidene)acetic acid" RELATED [ChemIDplus:] synonym: "(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] synonym: "4-Carboxymethylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1OC(=O)C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3649017 "Beilstein Registry Number" xref: UM-BBD:c0299 "UM-BBD compID" xref: ChemIDplus:3374-46-7 "CAS Registry Number" xref: KEGG COMPOUND:3374-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C04431 "KEGG COMPOUND" is_a: CHEBI:11972 [Term] id: CHEBI:38107 name: trans-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:27058 alt_id: CHEBI:32358 def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." [] synonym: "(2Z)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1OC(=O)C=C/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1364582 "Beilstein Registry Number" xref: UM-BBD:c0146 "UM-BBD compID" xref: KEGG COMPOUND:C12838 "KEGG COMPOUND" is_a: CHEBI:11972 [Term] id: CHEBI:38122 name: 2-chloro-4-carboxymethylenebut-2-en-1,4-olide def: "A butenolide that has formula C6H3ClO4." [] synonym: "(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50523 [Term] id: CHEBI:19374 name: 2-chloro-4-carboxy(chloro)methylenebut-2-en-4-olide is_a: CHEBI:50523 [Term] id: CHEBI:38118 name: but-2-en-4-olide def: "A butenolide that has formula C4H4O2." [] synonym: "2-butenolide" RELATED [ChemIDplus:] synonym: "2-oxo-2,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "butenolide" RELATED [ChemIDplus:] synonym: "2-buten-4-olide" RELATED [ChemIDplus:] synonym: "4-hydroxy-2-butenoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxycrotonic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1OCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:497-23-4 "CAS Registry Number" xref: ChemIDplus:497-23-4 "CAS Registry Number" xref: Beilstein:383585 "Beilstein Registry Number" xref: Gmelin:773828 "Gmelin Registry Number" xref: ChEMBL:384661 "ChEMBL COMPOUND" relationship: is_tautomer_of CHEBI:38120 is_a: CHEBI:50523 [Term] id: CHEBI:38120 name: but-3-en-4-olide def: "A butenolide that has formula C4H4O2." [] synonym: "furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2,3-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "alpha-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-furanone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-3-butenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CC=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHDGNLCLDBVESU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20825-71-2 "CAS Registry Number" xref: NIST Chemistry WebBook:20825-71-2 "CAS Registry Number" xref: Beilstein:1362 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:38118 is_a: CHEBI:50523 [Term] id: CHEBI:22669 name: aspulvinone synonym: "aspulvinones" RELATED [ChEBI:] relationship: has_role CHEBI:26130 is_a: CHEBI:50523 [Term] id: CHEBI:17704 name: aspulvinone E alt_id: CHEBI:22666 alt_id: CHEBI:13863 alt_id: CHEBI:2891 def: "An aspulvinone that has formula C17H12O5." [] synonym: "4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone E" EXACT [KEGG COMPOUND:] synonym: "C17H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02006 "KEGG COMPOUND" xref: KEGG COMPOUND:49637-60-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58240 is_a: CHEBI:22669 [Term] id: CHEBI:28430 name: aspulvinone G alt_id: CHEBI:2892 alt_id: CHEBI:22667 is_a: CHEBI:22669 [Term] id: CHEBI:17099 name: aspulvinone H alt_id: CHEBI:2893 alt_id: CHEBI:22668 alt_id: CHEBI:13864 def: "An aspulvinone that has formula C27H28O5." [] synonym: "4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone H" EXACT [KEGG COMPOUND:] synonym: "C27H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57744-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C02008 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58013 is_a: CHEBI:22669 [Term] id: CHEBI:8887 name: rofecoxib def: "A butenolide that has formula C17H14O4S." [] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ceoxx" RELATED [ChemIDplus:] synonym: "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "Rofecoxib" EXACT [KEGG COMPOUND:] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "Vioxx" RELATED [ChemIDplus:] synonym: "C17H14O4S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZJQGNCSTQAWON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8269007 "Beilstein Registry Number" xref: ChemIDplus:162011-90-7 "CAS Registry Number" xref: KEGG COMPOUND:162011-90-7 "CAS Registry Number" xref: Wikipedia:Rofecoxib "Wikipedia" xref: KEGG COMPOUND:C07590 "KEGG COMPOUND" xref: ChEMBL:121697 "ChEMBL COMPOUND" is_a: CHEBI:35850 is_a: CHEBI:50523 [Term] id: CHEBI:47186 name: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one is_a: CHEBI:50523 is_a: CHEBI:36683 is_a: CHEBI:25477 [Term] id: CHEBI:37421 name: carbohydrate lactone synonym: "carbohydrate lactones" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:63299 [Term] id: CHEBI:22302 name: aldonolactone synonym: "aldonolactones" RELATED [ChEBI:] is_a: CHEBI:37421 [Term] id: CHEBI:22598 name: arabinonolactone synonym: "arabinonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:37422 name: arabinono-1,4-lactone is_a: CHEBI:22598 [Term] id: CHEBI:24117 name: fuconolactone synonym: "fuconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:24150 name: galactonolactone synonym: "galactonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:24267 name: gluconolactone synonym: "gluconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:26545 name: rhamnonolactone synonym: "rhamnonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:27347 name: xylonolactone synonym: "xylonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:37432 name: mannonolactone synonym: "mannonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:25167 name: mannosaminolactone synonym: "mannosaminolactones" RELATED [ChEBI:] is_a: CHEBI:37432 [Term] id: CHEBI:17970 name: N-acyl-D-mannosaminolactone alt_id: CHEBI:21643 alt_id: CHEBI:7231 alt_id: CHEBI:12481 synonym: "C7H10NO6R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:25167 [Term] id: CHEBI:37433 name: gulonolactone synonym: "gulonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:37434 name: ribonolactone synonym: "ribonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:57246 name: deoxygluconolactone def: "An aldonolactone derived from glucose with one or more of the hydroxy groups replaced by hydrogen." [] synonym: "deoxygluconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:57245 name: 2-deoxy-D-glucono-1,5-lactone def: "A deoxygluconolactone with the hydroxy group at position 2 replaced by hydrogen." [] synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNZGWNBVNDSO-KODRXGBYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8051565 "Beilstein Registry Number" is_a: CHEBI:57246 [Term] id: CHEBI:57247 name: 6-deoxy-D-glucono-1,5-lactone def: "A deoxygluconolactone with the hydroxy group at position 6 replaced by hydrogen." [] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVAHHEYPLKVJSO-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7200602 "Beilstein Registry Number" is_a: CHEBI:57246 [Term] id: CHEBI:57250 name: deoxygalactonolactone def: "An aldonolactone derived from galactose with one or more of the hydroxy groups replaced by hydrogen." [] synonym: "deoxygalactonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 [Term] id: CHEBI:57249 name: 6-deoxy-D-galactono-1,5-lactone def: "A deoxygalactonolactone with the hydroxy group at position 6 replaced by hydrogen." [] synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVAHHEYPLKVJSO-MGCNEYSASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:57250 [Term] id: CHEBI:58751 name: 2-deoxy-L-arabinono-1,4-lactone def: "An L-arabinono-1,4-lactone with the 2-hydroxy group replced by hydrogen." [] synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:] synonym: "C5H8O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(=O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXDEYPPAGPYDP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81258 "Beilstein Registry Number" is_a: CHEBI:22302 [Term] id: CHEBI:37426 name: aldarolactone synonym: "aldarolactones" RELATED [ChEBI:] is_a: CHEBI:37421 [Term] id: CHEBI:37427 name: ketoaldonolactone synonym: "ketoaldonolactones" RELATED [ChEBI:] is_a: CHEBI:37421 [Term] id: CHEBI:28745 name: L-xylo-hex-3-ulonolactone alt_id: CHEBI:13068 alt_id: CHEBI:21419 alt_id: CHEBI:6337 def: "A ketoaldonolactone that has formula C6H8O6." [] synonym: "L-xylo-hex-3-ulono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-Hexulonolactone" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hex-3-ulono-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJBQWWHYTVYMLO-MDZRLIFHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03289 "KEGG COMPOUND" is_a: CHEBI:37427 [Term] id: CHEBI:37431 name: uronolactone synonym: "uronolactones" RELATED [ChEBI:] is_a: CHEBI:37421 [Term] id: CHEBI:24301 name: glucuronolactone synonym: "glucuronolactones" RELATED [ChEBI:] is_a: CHEBI:37431 [Term] id: CHEBI:37423 name: galacturonolactone synonym: "galacturonolactones" RELATED [ChEBI:] is_a: CHEBI:37431 [Term] id: CHEBI:28981 name: gentianine alt_id: CHEBI:24213 alt_id: CHEBI:5317 def: "A pyranopyridine that has formula C10H9NO2." [] synonym: "5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=Cc1cncc2C(=O)OCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFNZYFAJQPLJFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:439-89-4 "CAS Registry Number" xref: Beilstein:137011 "Beilstein Registry Number" xref: KEGG COMPOUND:C06525 "KEGG COMPOUND" xref: KEGG COMPOUND:439-89-4 "CAS Registry Number" is_a: CHEBI:38192 is_a: CHEBI:25000 is_a: CHEBI:26416 [Term] id: CHEBI:49043 name: beta-lactone synonym: "beta-lactones" RELATED [ChEBI:] synonym: "1,3-lactone" RELATED [ChEBI:] synonym: "1,3-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 [Term] id: CHEBI:49074 name: propan-3-olide is_a: CHEBI:49043 [Term] id: CHEBI:50239 name: epsilon-lactone synonym: "epsilon-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 [Term] id: CHEBI:50238 name: 4-isopropenyl-7-methyloxepan-2-one def: "An epsilon-lactone that has formula C10H16O2." [] synonym: "7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-7-methyloxepan-2-one" EXACT [UniProt:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50239 [Term] id: CHEBI:233 name: (4S,7R)-4-isopropenyl-7-methyloxepan-2-one def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "(4S,7R)-4-isopropenyl-7-methyloxepan-2-one" EXACT [UniProt:] synonym: "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11414 "KEGG COMPOUND" is_a: CHEBI:50238 [Term] id: CHEBI:228 name: (4R,7R)-4-isopropenyl-7-methyloxepan-2-one def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4R,7R)-4-isopropenyl-7-methyloxepan-2-one" EXACT [UniProt:] synonym: "(4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11402 "KEGG COMPOUND" is_a: CHEBI:50238 [Term] id: CHEBI:50243 name: 7-isopropyl-4-methyloxepan-2-one def: "An epsilon-lactone that has formula C10H18O2." [] synonym: "4-methyl-7-isopropyl-2-oxepanone" RELATED [ChemIDplus:] synonym: "6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone" RELATED [ChemIDplus:] synonym: "4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "6-hydroxy-3,7-dimethyloctanoic acid lactone" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:499-54-7 "CAS Registry Number" xref: Beilstein:81481 "Beilstein Registry Number" is_a: CHEBI:50239 [Term] id: CHEBI:50250 name: (4R,7S)-7-isopropyl-4-methyloxepan-2-one def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H18O2." [] synonym: "(4R,7S)-7-isopropyl-4-methyloxepan-2-one" EXACT [UniProt:] synonym: "(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R-trans)-7-isopropyl-4-methyloxepan-2-one" RELATED [ChemIDplus:] synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4840659 "Beilstein Registry Number" xref: ChemIDplus:68330-67-6 "CAS Registry Number" is_a: CHEBI:50243 [Term] id: CHEBI:50251 name: (4R,7R)-7-isopropyl-4-methyloxepan-2-one def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H18O2." [] synonym: "(4R,7R)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5477031 "Beilstein Registry Number" is_a: CHEBI:50243 [Term] id: CHEBI:20462 name: 4-oxahomoadamantan-5-one def: "An epsilon-lactone that has formula C10H14O2." [] synonym: "4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [UM-BBD:] synonym: "O=C1OC2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSCDRSWJZRRPGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1239973 "Beilstein Registry Number" xref: UM-BBD:21898-84-0 "CAS Registry Number" is_a: CHEBI:50239 [Term] id: CHEBI:19051 name: 1-hydroxy-4-oxahomoadamantan-5-one def: "An epsilon-lactone that has formula C10H14O3." [] synonym: "1-hydroxy-4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O3" RELATED FORMULA [UM-BBD:] synonym: "OC12CC3CC(C1)OC(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYOCRSOAYQUGEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1221201 "ChEMBL COMPOUND" xref: UM-BBD:c0606 "UM-BBD compID" xref: Beilstein:11287210 "Beilstein Registry Number" is_a: CHEBI:50239 relationship: has_functional_parent CHEBI:20462 [Term] id: CHEBI:17915 name: hexano-6-lactone alt_id: CHEBI:20720 alt_id: CHEBI:12214 alt_id: CHEBI:2186 def: "An epsilon-lactone that has formula C6H10O2." [] synonym: "2-oxacycloheptanone" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxyhexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:] synonym: "1,6-hexanolide" RELATED [ChemIDplus:] synonym: "oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-caprolactone monomer" RELATED [NIST Chemistry WebBook:] synonym: "hexano-6-lactone" EXACT [IUBMB:] synonym: "hexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:] synonym: "hexan-6-olide" RELATED [ChemIDplus:] synonym: "2-oxohexamethylene oxide" RELATED [ChemIDplus:] synonym: "6-hexanolactone" RELATED [NIST Chemistry WebBook:] synonym: "caprolactone" RELATED [ChemIDplus:] synonym: "6-hydroxyhexanoic acid lactone" RELATED [ChemIDplus:] synonym: "2-Oxepanone" RELATED [KEGG COMPOUND:] synonym: "6-Hexanolide" RELATED [KEGG COMPOUND:] synonym: "epsilon-Caprolactone" RELATED [KEGG COMPOUND:] synonym: "hexano-6-lactone" EXACT [KEGG COMPOUND:] synonym: "1-Oxa-2-oxocycloheptane" RELATED [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAPBSGBWRJIAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:106919 "Beilstein Registry Number" xref: NIST Chemistry WebBook:502-44-3 "CAS Registry Number" xref: Gmelin:675457 "Gmelin Registry Number" xref: ChEMBL:422423 "ChEMBL COMPOUND" xref: ChemIDplus:502-44-3 "CAS Registry Number" xref: UM-BBD:c0059 "UM-BBD compID" xref: KEGG COMPOUND:502-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C01880 "KEGG COMPOUND" is_a: CHEBI:50239 [Term] id: CHEBI:22689 name: bafilomycin A1 def: "The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus." [] synonym: "(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(C)\\C=C(OC)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDHNQDDQEHDUTM-JQWOJBOSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88899-55-2 "CAS Registry Number" xref: Beilstein:3640011 "Beilstein Registry Number" xref: Beilstein:4730700 "Beilstein Registry Number" xref: Beilstein:4730699 "Beilstein Registry Number" xref: ChEMBL:157636 "ChEMBL COMPOUND" relationship: has_role CHEBI:27026 is_a: CHEBI:25000 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:24127 is_a: CHEBI:46942 [Term] id: CHEBI:63944 name: macrocyclic lactone alt_id: CHEBI:50333 is_a: CHEBI:25000 is_a: CHEBI:51026 [Term] id: CHEBI:36244 name: dicarboxylic acid monoester def: "A monoester of a dicarboxylic acid." [] synonym: "dicarboxylic acid monoesters" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:3011 name: benazepril def: "A benzazepine that has formula C24H28N2O5." [] synonym: "Benazepril" EXACT [KEGG COMPOUND:] synonym: "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-" RELATED [ChemIDplus:] synonym: "[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Benazepril "Wikipedia" xref: ChEMBL:161706 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06843 "KEGG COMPOUND" xref: KEGG COMPOUND:86541-75-5 "CAS Registry Number" relationship: has_role CHEBI:35457 is_a: CHEBI:35676 is_a: CHEBI:36244 [Term] id: CHEBI:8774 name: ramipril def: "A cyclopentapyrrole that has formula C23H32N2O5." [] synonym: "Tritace" RELATED [ChemIDplus:] synonym: "Altace (TN)" RELATED [KEGG DRUG:] synonym: "(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid." RELATED [ChemIDplus:] synonym: "Ramipril" EXACT [KEGG DRUG:] synonym: "C23H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDACQVRGBOVJII-JBDAPHQKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:87333-19-5 "CAS Registry Number" xref: Wikipedia:Ramipril "Wikipedia" xref: ChemIDplus:87333-19-5 "CAS Registry Number" xref: Beilstein:4214464 "Beilstein Registry Number" xref: ChEMBL:289203 "ChEMBL COMPOUND" xref: KEGG DRUG:D00421 "KEGG DRUG" relationship: has_role CHEBI:35457 is_a: CHEBI:36244 is_a: CHEBI:38295 is_a: CHEBI:38296 [Term] id: CHEBI:36160 name: protoporphyrin monomethyl ester def: "A dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin." [] synonym: "7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoic acid" RELATED [JCBN:] synonym: "protoporphyrin IX monomethyl ester" RELATED [ChemIDplus:] synonym: "3-[8,13-diethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H36N4O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36,39H,1-2,10-13H2,3-7H3,(H,40,41)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=UQTUZBGPJOOSQY-RYKNAGBNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4834384 "Reaxys Registry Number" xref: Beilstein:4834384 "Beilstein Registry Number" xref: ChemIDplus:16053-68-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15430 is_a: CHEBI:36244 is_a: CHEBI:26361 [Term] id: CHEBI:64472 name: tensidol B def: "A furopyrrole that is tensidol A in which the hydroxy group attached to the pyrrole ring has been acylated by formal condensation with the 4-carboxy group of 2-methylbutanedioic acid." [] synonym: "4-[(6-benzyl-3-hydroxy-6H-furo[2,3-b]pyrrol-4-yl)oxy]-2-methyl-4-oxobutyric acid" RELATED [ChEBI:] synonym: "4-[(6-benzyl-3-hydroxy-6H-furo[2,3-b]pyrrol-4-yl)oxy]-2-methyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17NO6" RELATED FORMULA [ChEBI:] synonym: "CC(CC(=O)Oc1cn(Cc2ccccc2)c2occ(O)c12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO6/c1-11(18(22)23)7-15(21)25-14-9-19(8-12-5-3-2-4-6-12)17-16(14)13(20)10-24-17/h2-6,9-11,20H,7-8H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDZBUYXPAQBTQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17080684 "PubMed citation" xref: Reaxys:21944349 "Reaxys Registry Number" xref: CiteXplore:20461106 "PubMed citation" is_a: CHEBI:64471 relationship: has_role CHEBI:26619 is_a: CHEBI:36244 relationship: has_functional_parent CHEBI:64470 [Term] id: CHEBI:249982 name: FPL 64176 alt_id: CHEBI:34753 def: "1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group." [] synonym: "Fpl-64176" RELATED [ChemIDplus:] synonym: "4-(2-Benzyl-benzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester" RELATED [ChEMBL:] synonym: "Fpl 64176" EXACT [ChemIDplus:] synonym: "methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "FPL64176" RELATED [KEGG COMPOUND:] synonym: "Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C22H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDMWHKZANMNXTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:8151623 "PubMed citation" xref: Reaxys:5445217 "Reaxys Registry Number" xref: ChEMBL:18024584 "PubMed citation" xref: ChEMBL:7692047 "PubMed citation" xref: ChemIDplus:120934-96-5 "CAS Registry Number" xref: KEGG COMPOUND:120934-96-5 "CAS Registry Number" xref: Beilstein:5445217 "Beilstein Registry Number" xref: KEGG COMPOUND:C13759 "KEGG COMPOUND" relationship: has_role CHEBI:38807 is_a: CHEBI:26455 is_a: CHEBI:33308 [Term] id: CHEBI:38481 name: alkaloid ester synonym: "alkaloid esters" RELATED [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:22315 [Term] id: CHEBI:28487 name: reserpine alt_id: CHEBI:8808 alt_id: CHEBI:26531 def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." [] synonym: "Apoplon" RELATED [ChemIDplus:] synonym: "(-)-reserpine" RELATED [ChemIDplus:] synonym: "Serpalan" RELATED [NIST Chemistry WebBook:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "Reserpin" RELATED [NIST Chemistry WebBook:] synonym: "Reserpine" EXACT [KEGG COMPOUND:] synonym: "C33H40N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:143952 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:50-55-5 "CAS Registry Number" xref: ChemIDplus:50-55-5 "CAS Registry Number" xref: Wikipedia:Reserpine "Wikipedia" xref: Beilstein:102014 "Beilstein Registry Number" xref: Beilstein:5326088 "Beilstein Registry Number" xref: KEGG COMPOUND:50-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C06539 "KEGG COMPOUND" xref: KEGG DRUG:D00197 "KEGG DRUG" is_a: CHEBI:38481 relationship: has_role CHEBI:35674 relationship: has_functional_parent CHEBI:46690 is_a: CHEBI:27358 [Term] id: CHEBI:17096 name: strictosidine aglycone alt_id: CHEBI:26793 alt_id: CHEBI:9289 alt_id: CHEBI:15123 def: "An alkaloid ester that has formula C21H24N2O4." [] synonym: "methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Strictosidine aglycone" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03309 "KEGG COMPOUND" xref: KEGG COMPOUND:85925-13-9 "CAS Registry Number" is_a: CHEBI:38958 is_a: CHEBI:38481 relationship: is_conjugate_base_of CHEBI:58012 [Term] id: CHEBI:17559 name: 3alpha(S)-strictosidine alt_id: CHEBI:15122 alt_id: CHEBI:11741 alt_id: CHEBI:1674 alt_id: CHEBI:19957 alt_id: CHEBI:26794 alt_id: CHEBI:26792 def: "An alkaloid ester that has formula C27H34N2O9." [] synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Strictosidine" RELATED [KEGG COMPOUND:] synonym: "3-alpha(S)-Strictosidine" RELATED [KEGG COMPOUND:] synonym: "C27H34N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526963 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03470 "KEGG COMPOUND" xref: KEGG COMPOUND:20824-29-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58193 is_a: CHEBI:38958 is_a: CHEBI:38481 is_a: CHEBI:22798 [Term] id: CHEBI:16380 name: vindoline alt_id: CHEBI:9988 alt_id: CHEBI:15309 alt_id: CHEBI:27290 def: "An alkaloid ester that has formula C25H32N2O6." [] synonym: "methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vindoline" EXACT [KEGG COMPOUND:] synonym: "C25H32N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2182-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01626 "KEGG COMPOUND" is_a: CHEBI:27288 is_a: CHEBI:38481 relationship: is_conjugate_base_of CHEBI:57753 [Term] id: CHEBI:16957 name: deacetoxyvindoline alt_id: CHEBI:23563 alt_id: CHEBI:4442 alt_id: CHEBI:14128 alt_id: CHEBI:14098 def: "A vinca alkaloid that has formula C23H30N2O4." [] synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine" RELATED [KEGG COMPOUND:] synonym: "Deacetoxyvindoline" EXACT [KEGG COMPOUND:] synonym: "Desacetoxyvindoline" RELATED [KEGG COMPOUND:] synonym: "C23H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 relationship: is_conjugate_base_of CHEBI:57965 is_a: CHEBI:27288 [Term] id: CHEBI:16147 name: 11-O-demethyl-17-O-deacetylvindoline alt_id: CHEBI:718 alt_id: CHEBI:19117 alt_id: CHEBI:11309 def: "A derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents." [] synonym: "methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-O-Demethyl-17-O-deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "C22H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(O)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04318 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 relationship: is_conjugate_base_of CHEBI:57657 is_a: CHEBI:27288 [Term] id: CHEBI:18362 name: 17-O-deacetylvindoline alt_id: CHEBI:14129 alt_id: CHEBI:19167 alt_id: CHEBI:4339 alt_id: CHEBI:11336 def: "A vinca alkaloid that has formula C23H30N2O5." [] synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "Deacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "17-O-Deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "Desacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "C23H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01091 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 relationship: is_conjugate_base_of CHEBI:58461 is_a: CHEBI:27288 [Term] id: CHEBI:16776 name: tabersonine alt_id: CHEBI:15192 alt_id: CHEBI:20636 alt_id: CHEBI:9387 def: "An alkaloid ester that has formula C21H24N2O2." [] synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate" RELATED [ChEBI:] synonym: "(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "Tabersonin" RELATED [ChemIDplus:] synonym: "Tabersonine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4429-63-4 "CAS Registry Number" xref: Beilstein:50163 "Beilstein Registry Number" xref: KEGG COMPOUND:C09244 "KEGG COMPOUND" xref: KEGG COMPOUND:4429-63-4 "CAS Registry Number" is_a: CHEBI:38958 is_a: CHEBI:38481 relationship: is_conjugate_base_of CHEBI:57893 [Term] id: CHEBI:18430 name: 3-hydroxy-16-methoxy-2,3-dihydrotabersonine alt_id: CHEBI:19160 alt_id: CHEBI:768 alt_id: CHEBI:11331 def: "An indole alkaloid that has formula C22H28N2O4." [] synonym: "methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [ChEBI:] synonym: "16-Methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [KEGG COMPOUND:] synonym: "C22H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04578 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 relationship: is_conjugate_base_of CHEBI:58485 is_a: CHEBI:38958 [Term] id: CHEBI:17699 name: 16-hydroxytabersonine alt_id: CHEBI:11330 alt_id: CHEBI:767 def: "An indole alkaloid that has formula C21H24N2O3." [] synonym: "methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Hydroxytabersonine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11643 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 relationship: is_conjugate_base_of CHEBI:58239 is_a: CHEBI:38958 [Term] id: CHEBI:22899 name: bisdechlorogeodin def: "An oxaspiro compound that has formula C17H14O7." [] synonym: "bisdechlorogeodin" EXACT [ChemIDplus:] synonym: "4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "bis-dechlorogeodin" RELATED [ChemIDplus:] synonym: "methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545632 "ChEMBL COMPOUND" xref: Beilstein:1299115 "Beilstein Registry Number" xref: ChemIDplus:3209-31-2 "CAS Registry Number" relationship: has_role CHEBI:22582 is_a: CHEBI:37948 is_a: CHEBI:38830 is_a: CHEBI:33308 [Term] id: CHEBI:15390 name: (+)-bisdechlorogeodin alt_id: CHEBI:12 alt_id: CHEBI:18438 alt_id: CHEBI:10754 def: "A bisdechlorogeodin that has formula C17H14O7." [] synonym: "(2S)-bisdechlorogeodin" RELATED [UniProt:] synonym: "methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03036 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15391 is_a: CHEBI:22899 [Term] id: CHEBI:15391 name: (-)-bisdechlorogeodin alt_id: CHEBI:82 alt_id: CHEBI:18477 alt_id: CHEBI:10772 def: "A bisdechlorogeodin that has formula C17H14O7." [] synonym: "methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03040 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15390 is_a: CHEBI:22899 [Term] id: CHEBI:45585 name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is_a: CHEBI:46899 is_a: CHEBI:38418 is_a: CHEBI:33308 is_a: CHEBI:46848 [Term] id: CHEBI:46922 name: piperazinecarboxylate ester synonym: "piperazinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:26144 is_a: CHEBI:33308 [Term] id: CHEBI:46939 name: indolyl carboxylate ester synonym: "indolyl carboxylate esters" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:33308 [Term] id: CHEBI:40098 name: methyl (6-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetate is_a: CHEBI:46848 is_a: CHEBI:46846 is_a: CHEBI:46939 [Term] id: CHEBI:39687 name: methyl 3-\{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl\}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate is_a: CHEBI:38314 is_a: CHEBI:38298 is_a: CHEBI:46901 is_a: CHEBI:38338 is_a: CHEBI:33308 [Term] id: CHEBI:38064 name: heteroarenecarboxylate ester synonym: "heteroarenecarboxylate esters" RELATED [ChEBI:] synonym: "heteroarenecarboxylate ester" EXACT [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:62732 [Term] id: CHEBI:4682 name: dolasetron is_a: CHEBI:38063 is_a: CHEBI:24828 is_a: CHEBI:38064 [Term] id: CHEBI:48451 name: pyrimidinecarboxylate ester synonym: "pyrimidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:33308 is_a: CHEBI:38064 [Term] id: CHEBI:39721 name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate def: "An aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group." [] synonym: "2-amino-6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER" RELATED [PDBeChem:] synonym: "ethyl 2-amino-1,4-dihydro-4-oxopyrimidine-5-carboxylate" RELATED [ChEBI:] synonym: "C7H9N3O3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1cnc(N)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HRRHGLKNOJHIGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1569760 "Reaxys Registry Number" xref: ChemIDplus:15400-53-0 "CAS Registry Number" xref: PDBeChem:204 "PDBeChem" is_a: CHEBI:48451 is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:44298 name: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is_a: CHEBI:48451 [Term] id: CHEBI:46874 name: alpha-amino acid ester alt_id: CHEBI:13239 alt_id: CHEBI:22441 alt_id: CHEBI:10209 synonym: "alpha-amino acid esters" RELATED [ChEBI:] synonym: "An alpha-amino acid ester" RELATED [UniProt:] synonym: "alpha-Amino acid ester" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03317 "KEGG COMPOUND" is_a: CHEBI:33308 [Term] id: CHEBI:50852 name: glycinyl ester synonym: "glycinyl esters" RELATED [ChEBI:] synonym: "glycinate esters" RELATED [ChEBI:] synonym: "glycinate ester" RELATED [ChEBI:] synonym: "glycinyl ester" EXACT [ChEBI:] is_a: CHEBI:46874 [Term] id: CHEBI:61164 name: L-alanyl ester def: "Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of L-alanine with an alcohol." [] synonym: "(S)-alanate esters" RELATED [ChEBI:] synonym: "L-alanate ester" RELATED [ChEBI:] synonym: "(S)-alanyl esters" RELATED [ChEBI:] synonym: "(S)-alanate ester" RELATED [ChEBI:] synonym: "L-alanate esters" RELATED [ChEBI:] synonym: "(S)-alanyl ester" RELATED [ChEBI:] synonym: "L-alanyl esters" RELATED [ChEBI:] synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](C)N" RELATED SMILES [ChEBI:] is_a: CHEBI:46874 [Term] id: CHEBI:61165 name: D-alanyl ester def: "Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of D-alanine with an alcohol." [] synonym: "(R)-alanyl ester" RELATED [ChEBI:] synonym: "(R)-alanyl esters" RELATED [ChEBI:] synonym: "(R)-alanate esters" RELATED [ChEBI:] synonym: "D-alanyl esters" RELATED [ChEBI:] synonym: "D-alanate esters" RELATED [ChEBI:] synonym: "(R)-alanate ester" RELATED [ChEBI:] synonym: "D-alanate ester" RELATED [ChEBI:] synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@H](C)N" RELATED SMILES [ChEBI:] is_a: CHEBI:46874 [Term] id: CHEBI:61894 name: L-cysteinyl ester def: "Any ester of L-cysteine." [] synonym: "L-cysteinyl esters" RELATED [ChEBI:] synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:46874 [Term] id: CHEBI:27621 name: L-arginine ester alt_id: CHEBI:6186 alt_id: CHEBI:21237 def: "Any ester of L-arginine or its derivatives." [] synonym: "L-arginine esters" RELATED [ChEBI:] synonym: "L-Arginine ester" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02424 "KEGG COMPOUND" is_a: CHEBI:46874 [Term] id: CHEBI:28231 name: L-Citrulline ester alt_id: CHEBI:6204 alt_id: CHEBI:21258 is_a: CHEBI:46874 [Term] id: CHEBI:21313 name: L-glutamyl ester is_a: CHEBI:46874 [Term] id: CHEBI:28575 name: L-Glutamate methylester alt_id: CHEBI:6226 alt_id: CHEBI:21303 is_a: CHEBI:21313 [Term] id: CHEBI:21415 name: L-tyrosyl ester is_a: CHEBI:46874 [Term] id: CHEBI:17215 name: methyl L-tyrosinate alt_id: CHEBI:13182 alt_id: CHEBI:21413 alt_id: CHEBI:6314 alt_id: CHEBI:185566 def: "The methyl ester of L-tyrosine." [] synonym: "methyl L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyr-OMe" RELATED [JCBN:] synonym: "Tyrosine methyl ester" RELATED [ChemIDplus:] synonym: "L-Tyrosine methyl ester" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester" RELATED [ChEMBL:] synonym: "L-tyrosine methyl ester" RELATED [UniProt:] synonym: "C10H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZPENIJLUWBSY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C03404 "KEGG COMPOUND" xref: ChEMBL:3656360 "PubMed citation" xref: ChEMBL:12459019 "PubMed citation" is_a: CHEBI:21415 [Term] id: CHEBI:35855 name: L-valinyl ester synonym: "L-valinyl ester" EXACT [ChEBI:] synonym: "L-valinyl esters" RELATED [ChEBI:] is_a: CHEBI:46874 [Term] id: CHEBI:35953 name: L-lysyl ester is_a: CHEBI:46874 [Term] id: CHEBI:48627 name: bipiperidinecarboxylate ester synonym: "bipiperidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:48576 is_a: CHEBI:33308 [Term] id: CHEBI:41623 name: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate is_a: CHEBI:48626 is_a: CHEBI:48627 [Term] id: CHEBI:48630 name: piperidinecarboxylate ester synonym: "piperidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:33308 [Term] id: CHEBI:34713 name: dimepiperate is_a: CHEBI:38128 is_a: CHEBI:48630 [Term] id: CHEBI:59556 name: N-(tert-butoxycarbonyl)piperidin-2-one def: "Piperidin-2-one N-protected by t-Boc." [] synonym: "tert-butyl 2-oxopiperidine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopiperidine-1-carboxylic acid tert-butyl ester" RELATED [IUPAC:] synonym: "N-tert-butoxycarbonyl-delta-valerolactam" RELATED [ChEBI:] synonym: "1-(tert-butoxycarbonyl)-1-azacyclohexan-2-one" RELATED [IUPAC:] synonym: "C10H17NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)OC(=O)N1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULMHMJAEGZPQRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:85908-96-9 "CAS Registry Number" relationship: has_part CHEBI:52910 is_a: CHEBI:48630 [Term] id: CHEBI:48663 name: biphenylyl carboxylate ester synonym: "biphenylyl carboxylic esters" RELATED [ChEBI:] synonym: "biphenyl carboxylic esters" RELATED [ChEBI:] synonym: "biphenylyl carboxylic ester" RELATED [ChEBI:] synonym: "biphenylyl carboxylate esters" RELATED [ChEBI:] synonym: "biphenylyl carboxylate ester" EXACT [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:48667 name: ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate def: "A biphenylyl carboxylate ester that has formula C20H21F3O3." [] synonym: "2-(5-hydroxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "ethyl 2-[5-hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DGINQAZHBVGROK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 [Term] id: CHEBI:41211 name: methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is_a: CHEBI:48900 is_a: CHEBI:33308 [Term] id: CHEBI:5897 name: indicine def: "A pyrrolizine that has formula C15H25NO5." [] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Indicine" EXACT [KEGG COMPOUND:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate" RELATED [IUPAC:] synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFVVQRJOGUKCEG-XTWPYSKKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:480-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:480-82-0 "CAS Registry Number" xref: ChemIDplus:480-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C10326 "KEGG COMPOUND" xref: ChemIDplus:4324630 "Beilstein Registry Number" xref: Beilstein:4704139 "Beilstein Registry Number" is_a: CHEBI:38522 is_a: CHEBI:33308 [Term] id: CHEBI:50871 name: valerate ester synonym: "pentanoate esters" RELATED [ChEBI:] synonym: "pentanoate ester" RELATED [ChEBI:] synonym: "valerate ester" EXACT [ChEBI:] synonym: "valerate esters" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:51737 name: alpha,beta-unsaturated carboxylic ester def: "A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated carboxylic esters" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:51702 name: enoate ester def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "enoate esters" RELATED [ChEBI:] synonym: "enoates" RELATED [ChEBI:] synonym: "enoate" RELATED [ChEBI:] synonym: "C3O2R4" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])C(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51737 [Term] id: CHEBI:50424 name: acrylate ester synonym: "prop-2-enoate ester" RELATED [ChEBI:] synonym: "2-propenoate esters" RELATED [ChEBI:] synonym: "2-propenoate ester" RELATED [ChEBI:] synonym: "acrylate esters" RELATED [ChEBI:] synonym: "prop-2-enoate esters" RELATED [ChEBI:] is_a: CHEBI:51702 [Term] id: CHEBI:3245 name: butyl acrylate def: "An acrylate ester that has formula C7H12O2." [] synonym: "n-Butyl acrylate" RELATED [ChemIDplus:] synonym: "n-Butyl propenoate" RELATED [ChemIDplus:] synonym: "Butyl acrylate" EXACT [KEGG COMPOUND:] synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQEYYJKEWSMYFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10921 "KEGG COMPOUND" xref: KEGG COMPOUND:141-32-2 "CAS Registry Number" xref: ChEMBL:1070272 "ChEMBL COMPOUND" is_a: CHEBI:50424 [Term] id: CHEBI:15771 name: loganin alt_id: CHEBI:6513 alt_id: CHEBI:14525 alt_id: CHEBI:25069 def: "A cyclopentapyran that has formula C17H26O10." [] synonym: "methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester" RELATED [ChEBI:] synonym: "Loganin" EXACT [KEGG COMPOUND:] synonym: "C17H26O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMBQHHVBBHTQBF-UOUCRYGSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:711092 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPR0102070001 "LIPID MAPS instance" xref: KEGG COMPOUND:C01433 "KEGG COMPOUND" xref: KEGG COMPOUND:18524-94-2 "CAS Registry Number" is_a: CHEBI:38606 is_a: CHEBI:22798 is_a: CHEBI:51702 [Term] id: CHEBI:18370 name: 7-deoxyloganin alt_id: CHEBI:4418 alt_id: CHEBI:12255 def: "An alpha,beta-unsaturated carboxylic ester that has formula C17H26O9." [] synonym: "methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyloganin" RELATED [KEGG COMPOUND:] synonym: "7-Deoxyloganin" EXACT [KEGG COMPOUND:] synonym: "C17H26O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)[C@@]1(O)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26O10/c1-7-3-4-9-8(14(22)24-2)6-25-16(17(7,9)23)27-15-13(21)12(20)11(19)10(5-18)26-15/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9+,10+,11+,12-,13+,15-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQDRMAGRMXYSX-SCHFUKFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:26660-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C06071 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15771 is_a: CHEBI:51737 [Term] id: CHEBI:34840 name: methyl methacrylate def: "An enoate ester compound having methacrylic acid as the carboxylic acid component and methanol as the alcohol component." [] synonym: "Methylmethacrylate" RELATED [ChemIDplus:] synonym: "Methacrylsaeuremethyl ester" RELATED [ChemIDplus:] synonym: "Methyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "Methacrylate de methyle" RELATED [ChemIDplus:] synonym: "Methyl alpha-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "Methyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "MMA" RELATED [KEGG COMPOUND:] synonym: "2-(Methoxycarbonyl)-1-propene" RELATED [ChemIDplus:] synonym: "2-Methylacrylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl-methacrylat" RELATED [ChemIDplus:] synonym: "Methyl methylacrylate" RELATED [ChemIDplus:] synonym: "Methyl methacrylate" EXACT [KEGG COMPOUND:] synonym: "2-Methyl-2-propenoic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methacrylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl 2-methylpropenoate" RELATED [KEGG COMPOUND:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQNEPGJFQJSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80-62-6 "CAS Registry Number" xref: ChEMBL:181432 "ChEMBL COMPOUND" xref: KEGG COMPOUND:80-62-6 "CAS Registry Number" xref: CiteXplore:11714252 "PubMed citation" xref: CiteXplore:10444249 "PubMed citation" xref: NIST Chemistry WebBook:80-62-6 "CAS Registry Number" xref: Gmelin:2691 "Gmelin Registry Number" xref: KEGG COMPOUND:C14527 "KEGG COMPOUND" xref: Beilstein:605459 "Beilstein Registry Number" is_a: CHEBI:51702 [Term] id: CHEBI:51743 name: ynoate ester def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "ynoate esters" RELATED [ChEBI:] synonym: "ynoate" RELATED [ChEBI:] synonym: "ynoates" RELATED [ChEBI:] synonym: "C3O2R2" RELATED FORMULA [ChEBI:] synonym: "[*]C#CC(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51737 [Term] id: CHEBI:51740 name: ethyl propiolate def: "A ynoate ester that has formula C5H6O2." [] synonym: "ethyl prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Ethoxycarbonyl)acetylene" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl acetylenecarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl propynoate" RELATED [ChEBI:] synonym: "Propiolic acid ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "2-Propynoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMVJYQGSRWVMQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:623-47-2 "CAS Registry Number" xref: ChemIDplus:623-47-2 "CAS Registry Number" xref: Beilstein:878250 "Beilstein Registry Number" xref: ChEMBL:181399 "ChEMBL COMPOUND" is_a: CHEBI:51743 [Term] id: CHEBI:51749 name: methyl non-2-ynoate def: "A ynoate ester that has formula C10H16O2." [] synonym: "Methyl 2-nonynoate" RELATED [ChemIDplus:] synonym: "Methyloctyne carboxylate" RELATED [ChemIDplus:] synonym: "2-Nonynoic acid methyl ester" RELATED [ChemIDplus:] synonym: "1-Octynecarboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "methyl non-2-ynoate" EXACT [ChemIDplus:] synonym: "Methyl octyne carbonate" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC#CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTLJTUMJJWVCTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-80-8 "CAS Registry Number" xref: Beilstein:1759870 "Beilstein Registry Number" xref: NIST Chemistry WebBook:111-80-8 "CAS Registry Number" is_a: CHEBI:51743 [Term] id: CHEBI:6887 name: methylphenidate def: "A carboxylic ester that has formula C14H19NO2." [] synonym: "metilfenidato" RELATED INN [ChemIDplus:] synonym: "methyl alpha-phenyl-alpha-(2-piperidyl)acetate" RELATED [NIST Chemistry WebBook:] synonym: "methylphenidan" RELATED [ChemIDplus:] synonym: "alpha-phenyl-2-piperidineacetic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Daytrana" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Methylphenidate" EXACT [KEGG COMPOUND:] synonym: "methyl alpha-phenyl-alpha-2-piperidinylacetate" RELATED [NIST Chemistry WebBook:] synonym: "methylphenidate" RELATED INN [KEGG DRUG:] synonym: "methyl phenidylacetate" RELATED [ChemIDplus:] synonym: "methylphenidatum" RELATED INN [ChemIDplus:] synonym: "methyl phenyl(piperidin-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(C1CCCCN1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:113-45-1 "CAS Registry Number" xref: DrugBank:DB00422 "DrugBank" xref: KEGG DRUG:D04999 "KEGG DRUG" xref: Beilstein:200061 "Beilstein Registry Number" xref: ChemIDplus:113-45-1 "CAS Registry Number" xref: KEGG COMPOUND:113-45-1 "CAS Registry Number" xref: Wikipedia:Methylphenidate "Wikipedia" xref: ChEMBL:149842 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07196 "KEGG COMPOUND" xref: Patent:US2957880 "Patent" xref: Patent:US2507631 "Patent" is_a: CHEBI:33308 relationship: is_conjugate_base_of CHEBI:51856 [Term] id: CHEBI:51857 name: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate" RELATED [ChEBI:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCN1)[C@@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:156617 "ChEMBL COMPOUND" xref: Beilstein:6116308 "Beilstein Registry Number" is_a: CHEBI:6887 relationship: is_enantiomer_of CHEBI:51860 [Term] id: CHEBI:51860 name: methyl (R)-phenyl[(R)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)[C@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-CHWSQXEVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:157397 "ChEMBL COMPOUND" xref: Beilstein:6116309 "Beilstein Registry Number" xref: Wikipedia:Dexmethylphenidate "Wikipedia" is_a: CHEBI:6887 relationship: is_enantiomer_of CHEBI:51857 [Term] id: CHEBI:51861 name: methyl (S)-phenyl[(R)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "methyl (2S)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)[C@@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6208211 "Beilstein Registry Number" is_a: CHEBI:6887 relationship: is_enantiomer_of CHEBI:51862 [Term] id: CHEBI:51862 name: methyl (R)-phenyl[(S)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "methyl (2R)-phenyl[(2S)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCN1)[C@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7974782 "Beilstein Registry Number" xref: ChEMBL:752883 "ChEMBL COMPOUND" is_a: CHEBI:6887 relationship: is_enantiomer_of CHEBI:51861 [Term] id: CHEBI:51856 name: methylphenidate(1+) def: "A carboxylic ester that has formula C14H20NO2." [] synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20NO2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:33308 relationship: is_conjugate_acid_of CHEBI:6887 [Term] id: CHEBI:52656 name: O-acyltropine def: "Tropine substituted at oxygen by an acyl group." [] synonym: "O-acyltropines" RELATED [ChEBI:] synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15884 [Term] id: CHEBI:31170 name: O-acetyltropine def: "An O-acyltropine in which the acyl group is acetyl." [] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyltropine" RELATED [KEGG COMPOUND:] synonym: "3-Acetyltropine" RELATED [KEGG COMPOUND:] synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "C10H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=MDIDMOWWLBGYPG-MYJAWHEDSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3423-27-6 "CAS Registry Number" xref: KEGG COMPOUND:3423-27-6 "CAS Registry Number" xref: ChemIDplus:3423-27-6 "CAS Registry Number" is_a: CHEBI:52656 [Term] id: CHEBI:52657 name: O-acylpseudotropine def: "Pseudotropine substituted at oxygen by an acyl group." [] synonym: "O-acylpseudotropines" RELATED [ChEBI:] synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15742 [Term] id: CHEBI:5941 name: intermedine def: "A carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid." [] synonym: "Intermedinum" RELATED INN [ChEBI:] synonym: "9-(+)-Trachelanthylretronecine" RELATED [KEGG COMPOUND:] synonym: "Intermedina" RELATED INN [ChEBI:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-MSH" RELATED [ChemIDplus:] synonym: "Intermedine" EXACT [KEGG COMPOUND:] synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFVVQRJOGUKCEG-OPQSFPLASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10285-06-0 "CAS Registry Number" xref: Beilstein:3594490 "Beilstein Registry Number" xref: KEGG COMPOUND:C10330 "KEGG COMPOUND" xref: ChemIDplus:10285-06-0 "CAS Registry Number" is_a: CHEBI:38522 is_a: CHEBI:38295 is_a: CHEBI:33308 [Term] id: CHEBI:53165 name: N-hydroxysuccinimide ester def: "An ester of N-hydroxysuccinimide." [] synonym: "N-hydroxysuccinate esters" RELATED [ChEBI:] synonym: "1-alkanoyloxy-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxysuccinates" RELATED [ChEBI:] synonym: "N-hydroxysuccinate ester" RELATED [ChEBI:] synonym: "N-hydroxysuccinimide esters" RELATED [ChEBI:] synonym: "N-hydroxysuccinate" RELATED [ChEBI:] synonym: "C5H4NO4R" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:617099 name: carbimazole alt_id: CHEBI:3397 def: "An imidazole antithyroid pro-drug, which converts in vivo to methimazole." [] synonym: "Thyrostat" RELATED [ChemIDplus:] synonym: "carbimazol" RELATED [ChemIDplus:] synonym: "Carbimazol" RELATED [ChemIDplus:] synonym: "Carbimazolum" RELATED [ChemIDplus:] synonym: "Athyromazole" RELATED [ChemIDplus:] synonym: "Carbinazole" RELATED [DrugBank:] synonym: "ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbethoxymethimazole" RELATED [ChemIDplus:] synonym: "Ethyl 3-methyl-2-thioimidazoline-1-carboxylate" RELATED [ChemIDplus:] synonym: "C7H10N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)n1ccn(C)c1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22232-54-8 "CAS Registry Number" xref: KEGG DRUG:D07616 "KEGG DRUG" xref: CiteXplore:1502708 "PubMed citation" xref: NIST Chemistry WebBook:22232-54-8 "CAS Registry Number" xref: Beilstein:0144339 "Beilstein Registry Number" xref: Patent:US2815349 "Patent" xref: DrugBank:DB00389 "DrugBank" xref: Patent:US2671088 "Patent" xref: Wikipedia:Carbimazole "Wikipedia" xref: ChEMBL:18954039 "PubMed citation" xref: KEGG COMPOUND:C07615 "KEGG COMPOUND" xref: KEGG COMPOUND:22232-54-8 "CAS Registry Number" is_a: CHEBI:24780 is_a: CHEBI:33308 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50671 [Term] id: CHEBI:44499 name: methyl nonanoate def: "The ester obtained from formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research." [] synonym: "Methyl n-nonanoate" RELATED [NIST Chemistry WebBook:] synonym: "Methyl nonylate" RELATED [ChemIDplus:] synonym: "1-nonanecarboxylic acid" RELATED [ChEBI:] synonym: "Methyl pelargonate" RELATED [ChemIDplus:] synonym: "methyl nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl ester nonanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Pelargonic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IJXHLVMUNBOGRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1CLY "PDB" xref: NIST Chemistry WebBook:1731-84-6 "CAS Registry Number" xref: CiteXplore:11999404 "PubMed citation" xref: CiteXplore:2768835 "PubMed citation" xref: Beilstein:1754521 "Beilstein Registry Number" xref: DrugBank:DB01631 "DrugBank" xref: Reaxys:1754521 "Reaxys Registry Number" xref: CiteXplore:19274268 "PubMed citation" xref: ChemIDplus:1731-84-6 "CAS Registry Number" is_a: CHEBI:33308 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:48318 relationship: has_role CHEBI:35718 [Term] id: CHEBI:60638 name: delta-amino acid ester def: "Any ester of a delta-amino acid." [] synonym: "delta-amino esters" RELATED [ChEBI:] synonym: "delta-amino ester" RELATED [ChEBI:] synonym: "delta-amino acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:60715 name: BI-3 def: "A pyrrolidinone in which the 3-pro-S-hydrogen of a pyrrolidin-2-one ring is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group." [] synonym: "(3S,5S)-5-[(4'-methoxycarbonylamidino-4-biphenylyl)-oxymethyl]-3-[(methoxycarbonyl)methyl]-2-pyrrolidinone" RELATED [ChEBI:] synonym: "methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "FP-007SE" RELATED [ChEBI:] synonym: "C23H25N3O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)C[C@@]([H])(CC(=O)OC)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGCFXITVMNNKON-ROUUACIJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21081137 "PubMed citation" is_a: CHEBI:38275 is_a: CHEBI:33308 is_a: CHEBI:35359 relationship: has_role CHEBI:50433 relationship: has_role CHEBI:61015 [Term] id: CHEBI:63092 name: methyl purine-6-carboxylate def: "Purine bearing a methoxycarbonyl substituent at position 6." [] synonym: "purine-6-caboxylic acid methyl ester" RELATED [ChEBI:] synonym: "methyl 9H-purine-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N4O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HILMMWCZVHCJNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" xref: Reaxys:521857 "Reaxys Registry Number" is_a: CHEBI:26401 is_a: CHEBI:33308 [Term] id: CHEBI:63176 name: methyl 9-(alpha-D-galactosyloxy)nonanoate def: "A carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol." [] synonym: "methyl 9-(alpha-D-galactopyranosyloxy)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(methoxycarbonyl)nonyl alpha-D-galactoside" RELATED [ChEBI:] synonym: "C16H30O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJZBQHWSENWEMY-CHUNWDLHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5761129 "Reaxys Registry Number" xref: CiteXplore:8154046 "PubMed citation" is_a: CHEBI:46953 is_a: CHEBI:33308 [Term] id: CHEBI:63927 name: cinidon ethyl def: "A carboxylic ester and organochlorine compound that is the ethyl ester of cinidon." [] synonym: "ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylate" RELATED [IUPAC:] synonym: "cinidon-ethyl" RELATED [ChEBI:] synonym: "ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C(\\Cl)=C\\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNKKTZOEKDFTBU-YBEGLDIGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142891-20-1 "CAS Registry Number" xref: Patent:DE3603789 "Patent" xref: Patent:US5062884 "Patent" xref: ChemIDplus:132057-06-8 "CAS Registry Number" xref: Reaxys:8446817 "Reaxys Registry Number" is_a: CHEBI:36683 is_a: CHEBI:24897 is_a: CHEBI:33308 relationship: has_role CHEBI:24527 [Term] id: CHEBI:27958 name: cocaine alt_id: CHEBI:41642 alt_id: CHEBI:3801 alt_id: CHEBI:23346 def: "A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca." [] synonym: "Benzoylmethylecgonine" RELATED [ChemIDplus:] synonym: "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cocaina" RELATED [DrugBank:] synonym: "Kokain" RELATED [ChemIDplus:] synonym: "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "(-)-cocaine" RELATED [ChEBI:] synonym: "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" RELATED [ChEBI:] synonym: "Cocain" RELATED [DrugBank:] synonym: "Kokain" RELATED [ChEBI:] synonym: "cocainum" RELATED [ChEBI:] synonym: "methyl benzoylecgonine" RELATED [ChemIDplus:] synonym: "l-cocaine" RELATED [ChemIDplus:] synonym: "Neurocaine" RELATED [ChemIDplus:] synonym: "COCAINE" EXACT [PDBeChem:] synonym: "Cocaine" EXACT [KEGG COMPOUND:] synonym: "l-Cocain" RELATED [KEGG COMPOUND:] synonym: "beta-Cocain" RELATED [KEGG COMPOUND:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5291037 "Beilstein Registry Number" xref: CiteXplore:11853120 "PubMed citation" xref: CiteXplore:11416615 "PubMed citation" xref: Reaxys:5291037 "Reaxys Registry Number" xref: MetaCyc:CPD-9776 "MetaCyc" xref: NIST Chemistry WebBook:50-36-2 "CAS Registry Number" xref: KEGG DRUG:D00110 "KEGG DRUG" xref: DrugBank:DB00907 "DrugBank" xref: Gmelin:170209 "Gmelin Registry Number" xref: Beilstein:91034 "Beilstein Registry Number" xref: CiteXplore:14962054 "PubMed citation" xref: Wikipedia:Cocaine "Wikipedia" xref: Reaxys:91034 "Reaxys Registry Number" xref: CiteXplore:17551070 "PubMed citation" xref: Beilstein:3621912 "Beilstein Registry Number" xref: CiteXplore:19536276 "PubMed citation" xref: CiteXplore:21150772 "PubMed citation" xref: PDBeChem:COC "PDBeChem" xref: KEGG COMPOUND:50-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C01416 "KEGG COMPOUND" xref: ChemIDplus:50-36-2 "CAS Registry Number" relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35337 relationship: has_role CHEBI:38633 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:51039 relationship: has_role CHEBI:50949 relationship: is_conjugate_base_of CHEBI:60056 relationship: has_role CHEBI:35524 is_a: CHEBI:33308 is_a: CHEBI:37332 [Term] id: CHEBI:27241 name: methyl uridin-5-yloxyacetate def: "A derivative of uridine, bearing an additional methoxycarbonylmethoxy substituent at position 5 on the uracil ring." [] synonym: "5-(2-methoxy-2-oxoethoxy)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxycarbonylmethoxyuridine" RELATED [ChEBI:] synonym: "mv" RELATED [ChEBI:] synonym: "Methyluridine-5-oxyacetic acid" RELATED [ChemIDplus:] synonym: "uridine-5-oxyacetic acid methyl ester" RELATED [ChEBI:] synonym: "C12H16N2O9" RELATED FORMULA [ChEBI:] synonym: "COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O9/c1-21-7(16)4-22-5-2-14(12(20)13-10(5)19)11-9(18)8(17)6(3-15)23-11/h2,6,8-9,11,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRYXYRWFAPPBJ-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66536-81-0 "CAS Registry Number" xref: Reaxys:854845 "Reaxys Registry Number" is_a: CHEBI:27242 is_a: CHEBI:33308 [Term] id: CHEBI:64668 name: geranylgeranyl-chlorophyll a def: "A chlorophyll that is the ester obtained by formal condensation between the carboxy group of chlorophyllide a and the hydroxy group of geranylgeraniol." [] synonym: "[methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "geranylgeranyl-chl a" RELATED [SUBMITTER:] synonym: "GG-chlorophyll a" RELATED [SUBMITTER:] synonym: "[methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N,N']magnesium" RELATED [ChEBI:] synonym: "GG-chl a" RELATED [SUBMITTER:] synonym: "geranylgeranyl-chlorophyllide a" RELATED [ChEBI:] synonym: "C55H66MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H67N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b32-20+,33-22+,34-26+;/t37-,41-,51+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGTYWBJNMHIPY-JYVCQAQSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6249390 "PubMed citation" xref: MetaCyc:CPD-7005 "MetaCyc" xref: CiteXplore:IND43633051 "Agricola citation" xref: CiteXplore:9492312 "PubMed citation" is_a: CHEBI:28966 is_a: CHEBI:16900 is_a: CHEBI:33308 [Term] id: CHEBI:51277 name: thioester def: "A compound of general formula RC(=O)SR'." [] synonym: "thioesters" RELATED [ChEBI:] synonym: "thiol ester" RELATED [ChEBI:] synonym: "thio ester" RELATED [ChEBI:] synonym: "COSR2" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:36586 is_a: CHEBI:26959 [Term] id: CHEBI:27743 name: (+)-2,3-dienoyl fatty acyl thioester alt_id: CHEBI:18434 alt_id: CHEBI:6 synonym: "(+)-2,3-dienoyl fatty acyl thioesters" RELATED [ChEBI:] synonym: "(+)-2,3-Dienoyl fatty acyl thioesters" RELATED [KEGG COMPOUND:] synonym: "C4H3OSR" RELATED FORMULA [ChEBI:] synonym: "[*]SC(=O)C=C=C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04347 "KEGG COMPOUND" is_a: CHEBI:51277 [Term] id: CHEBI:42403 name: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate def: "A thioester that has formula C16H8F3N3O2S." [] synonym: "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" EXACT [PDBeChem:] synonym: "S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8F3N3O2S" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=VNGWUVBXUIDQTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:F3F "PDBeChem" xref: ChEMBL:456447 "ChEMBL COMPOUND" xref: Beilstein:10582922 "Beilstein Registry Number" is_a: CHEBI:24129 is_a: CHEBI:35727 is_a: CHEBI:37143 is_a: CHEBI:51277 [Term] id: CHEBI:52477 name: thioacetate ester def: "A compound of general formula CH3C(=O)SR where R is an organyl group." [] synonym: "thioacetate esters" RELATED [ChEBI:] synonym: "C2H3OSR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51277 [Term] id: CHEBI:60317 name: thiolactone def: "A cyclic thioester of a mercapto carboxylic acid, containing a 1-thiacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "thiolactones" RELATED [ChEBI:] is_a: CHEBI:51277 is_a: CHEBI:38106 [Term] id: CHEBI:60315 name: L-homocysteine thiolactone def: "A thiolactone arising from formal condensation of the mercapto and carboxylic acid groups of L-homocysteine." [] synonym: "homocysteine thiolactone" RELATED [ChEBI:] synonym: "(S)-3-aminodihydro-2(3H)-thiophenone" RELATED [ChemIDplus:] synonym: "(3S)-3-aminodihydrothiophen-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NOS" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIWQWJKWBHZMDT-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15131313 "PubMed citation" xref: ChemIDplus:2338-04-7 "CAS Registry Number" xref: Beilstein:80591 "Beilstein Registry Number" is_a: CHEBI:60317 [Term] id: CHEBI:52501 name: 2-hydroxycarbonyl compound alt_id: CHEBI:13593 alt_id: CHEBI:1149 synonym: "alpha-hydroxycarbonyl compound" RELATED [ChEBI:] synonym: "2-hydroxycarbonyl compounds" RELATED [ChEBI:] synonym: "2-Hydroxycarbonyl compound" EXACT [KEGG COMPOUND:] synonym: "C2H3O2R" RELATED FORMULA [ChEBI:] synonym: "OCC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03667 "KEGG COMPOUND" is_a: CHEBI:36586 [Term] id: CHEBI:30256 name: thiocarbonyl group synonym: "thiocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">C=S" RELATED [IUPAC:] synonym: "carbonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 [Term] id: CHEBI:50492 name: thiocarbonyl compound def: "Any compound containing the thiocarbonyl group, C=S." [] synonym: "thiocarbonyl compounds" RELATED [ChEBI:] is_a: CHEBI:33261 relationship: has_part CHEBI:30256 [Term] id: CHEBI:36579 name: thioketone def: "A thiocarbonyl compound in which the carbon of the thiocarbonyl group is bonded to two other carbon atoms, R2C=S (neither R may be H)." [] synonym: "Thion" RELATED [ChEBI:] synonym: "Thioketon" RELATED [ChEBI:] synonym: "thio ketone" RELATED [ChEBI:] synonym: "thioketones" EXACT IUPAC_NAME [IUPAC:] synonym: "CSR2" RELATED FORMULA [ChEBI:] synonym: "[*]C([*])=S" RELATED SMILES [ChEBI:] is_a: CHEBI:50492 [Term] id: CHEBI:36580 name: thioacetone def: "A thioketone that has formula C3H6S." [] synonym: "propanethione" RELATED [NIST Chemistry WebBook:] synonym: "propane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "thioacetone" EXACT [NIST Chemistry WebBook:] synonym: "C3H6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6S/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1560129 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4756-05-2 "CAS Registry Number" is_a: CHEBI:36579 [Term] id: CHEBI:36581 name: butane-2-thione def: "A thioketone that has formula C4H8S." [] synonym: "butane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OMNLPAKGAQSUGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1900739 "Beilstein Registry Number" is_a: CHEBI:36579 [Term] id: CHEBI:30258 name: trithiocarbonate def: "A thiocarbonyl compound that has formula CS3." [] synonym: "CS3(2-)" RELATED [IUPAC:] synonym: "trisulfidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CS3](2-)" RELATED [ChEBI:] synonym: "CS3" RELATED FORMULA [ChEBI:] synonym: "[S-]C([S-])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:164141 "Gmelin Registry Number" xref: Beilstein:3903578 "Beilstein Registry Number" is_a: CHEBI:50492 relationship: is_conjugate_base_of CHEBI:50556 [Term] id: CHEBI:50556 name: hydrogen trithiocarbonate def: "A thiocarbonyl compound that has formula CHS3." [] synonym: "sulfanidodisulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHS3" RELATED FORMULA [ChEBI:] synonym: "SC([S-])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239755 "Gmelin Registry Number" is_a: CHEBI:50492 relationship: is_conjugate_base_of CHEBI:36967 relationship: is_conjugate_acid_of CHEBI:30258 [Term] id: CHEBI:50673 name: methimazole alt_id: CHEBI:6828 alt_id: CHEBI:44168 def: "A thiocarbonyl compound that has formula C4H6N2S." [] synonym: "USAF el-30" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-1,3-dihydro-2H-imidazole-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamazole" RELATED INN [KEGG DRUG:] synonym: "Favistan" RELATED BRAND_NAME [DrugBank:] synonym: "1-Methylimidazole-2(3H)-thione" RELATED [ChemIDplus:] synonym: "Strumazol" RELATED BRAND_NAME [DrugBank:] synonym: "thiamazolum" RELATED INN [ChemIDplus:] synonym: "Danantizol" RELATED BRAND_NAME [DrugBank:] synonym: "Tapazole" RELATED BRAND_NAME [DrugBank:] synonym: "Thacapzol" RELATED BRAND_NAME [DrugBank:] synonym: "thiamazol" RELATED INN [ChemIDplus:] synonym: "tiamazol" RELATED INN [ChemIDplus:] synonym: "1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE" RELATED [PDBeChem:] synonym: "C4H6N2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cn1cc[nH]c1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:521089 "ChEMBL COMPOUND" xref: Wikipedia:Methimazole "Wikipedia" xref: DrugBank:DB00763 "DrugBank" xref: KEGG DRUG:D00401 "KEGG DRUG" xref: NIST Chemistry WebBook:60-56-0 "CAS Registry Number" xref: ChemIDplus:60-56-0 "CAS Registry Number" xref: Beilstein:108646 "Beilstein Registry Number" xref: PDBeChem:MMZ "PDBeChem" relationship: has_role CHEBI:50671 is_a: CHEBI:24780 is_a: CHEBI:50492 [Term] id: CHEBI:63828 name: methimazole S-oxide def: "The S-oxide of methimazole." [] synonym: "C4H6N2OS" RELATED FORMULA [ChEBI:] synonym: "Cn1cc[nH]c1=S=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDZSHOHIYJKPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8760174 "Reaxys Registry Number" xref: CiteXplore:7501959 "PubMed citation" is_a: CHEBI:22063 relationship: has_functional_parent CHEBI:50673 [Term] id: CHEBI:51276 name: thioureas def: "Compounds of general formula RR'NC(=S)NR''R'''." [] is_a: CHEBI:50492 [Term] id: CHEBI:39297 name: thiourea pesticide is_a: CHEBI:39189 is_a: CHEBI:51276 [Term] id: CHEBI:39295 name: thiourea insecticide is_a: CHEBI:39297 is_a: CHEBI:39190 [Term] id: CHEBI:39299 name: diafenthiuron def: "A thiourea acaricide that has formula C23H32N2OS." [] synonym: "CGA 106630" RELATED [ChemIDplus:] synonym: "Polo" RELATED [ChemIDplus:] synonym: "Pegasus" RELATED [ChemIDplus:] synonym: "Diafenthiuron" EXACT [ChemIDplus:] synonym: "N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea" RELATED [ChemIDplus:] synonym: "3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea" RELATED [ChemIDplus:] synonym: "1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H32N2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=WOWBFOBYOAGEEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80060-09-9 "CAS Registry Number" xref: Beilstein:8343025 "Beilstein Registry Number" is_a: CHEBI:39296 is_a: CHEBI:39295 relationship: has_functional_parent CHEBI:39258 [Term] id: CHEBI:39296 name: thiourea acaricide is_a: CHEBI:39297 is_a: CHEBI:39298 [Term] id: CHEBI:51278 name: thionoester def: "A compound of general formula RC(=S)OR'." [] synonym: "thionoesters" RELATED [ChEBI:] synonym: "COSR2" RELATED FORMULA [ChEBI:] synonym: "[*]C(=S)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:50492 is_a: CHEBI:26959 [Term] id: CHEBI:51281 name: O-methyl ethanethioate def: "A thionoester that has formula C3H6OS." [] synonym: "O-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3C(=S)OCH3" RELATED [NIST Chemistry WebBook:] synonym: "CH3C(S)OCH3" RELATED [NIST Chemistry WebBook:] synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "COC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6OS/c1-3(5)4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOZRCOCJVVION-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1736663 "Beilstein Registry Number" xref: NIST Chemistry WebBook:21119-13-1 "CAS Registry Number" is_a: CHEBI:51278 [Term] id: CHEBI:59786 name: thioaldehyde def: "A compound in which the oxygen of an aldehyde has been replaced by divalent sulfur, RC(=S)H." [] synonym: "thioaldehydes" RELATED [ChEBI:] synonym: "thial" RELATED [ChEBI:] is_a: CHEBI:50492 [Term] id: CHEBI:59787 name: thioacrolein def: "Acrolein in which oxygen has been replaced by divalent sulfur." [] synonym: "prop-2-enethial" EXACT IUPAC_NAME [IUPAC:] synonym: "thioacrylaldehyde" RELATED [ChEBI:] synonym: "C3H4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C)C([H])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRPXLGCWOJFQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53439-64-8 "CAS Registry Number" xref: NIST Chemistry WebBook:53439-64-8 "CAS Registry Number" xref: Beilstein:1731592 "Beilstein Registry Number" is_a: CHEBI:59786 [Term] id: CHEBI:51423 name: dihydroxyphenylene group synonym: "dihydroxybenzenediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 [Term] id: CHEBI:29815 name: carbonimidoyl group synonym: ">C=NH" RELATED [IUPAC:] synonym: "carbonimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 [Term] id: CHEBI:51447 name: organic univalent group is_a: CHEBI:33247 [Term] id: CHEBI:33249 name: organyl group def: "Any organic substituent group, regardless of functional type, having one free valence at a carbon atom." [] synonym: "organyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "grupos organilo" RELATED [IUPAC:] synonym: "organyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe organyle" RELATED [IUPAC:] synonym: "grupo organilo" RELATED [IUPAC:] is_a: CHEBI:51447 [Term] id: CHEBI:33453 name: organic heterocyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of an organic heterocyclic compound." [] synonym: "organic heterocyclyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:24532 is_a: CHEBI:48271 [Term] id: CHEBI:33470 name: heteroaryl group def: "A heterocyclyl group derived from a heteroarene by removal of a hydrogen atom from any ring atom." [] synonym: "groupe heteroaryle" RELATED [IUPAC:] synonym: "grupo heteroarilo" RELATED [IUPAC:] synonym: "grupos hetarilo" RELATED [IUPAC:] synonym: "grupo hetarilo" RELATED [IUPAC:] synonym: "heteroaryl group" EXACT IUPAC_NAME [IUPAC:] synonym: "grupos heteroarilo" RELATED [IUPAC:] synonym: "hetaryl groups" RELATED [IUPAC:] synonym: "hetaryl group" RELATED [ChEBI:] synonym: "groupe hetaryle" RELATED [IUPAC:] synonym: "heteroaryl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33453 relationship: is_substituent_group_from CHEBI:33833 [Term] id: CHEBI:51635 name: pyridyl group def: "A group derived from pyridine by removal of a hydrogen atom from a ring carbon atom." [] synonym: "pyridinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33470 [Term] id: CHEBI:51641 name: 2-pyridyl group synonym: "pyridin-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyridyl" RELATED [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51635 [Term] id: CHEBI:51642 name: 3-pyridyl group synonym: "3-pyridyl" RELATED [IUPAC:] synonym: "pyridin-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51635 [Term] id: CHEBI:51643 name: 4-pyridyl group synonym: "4-pyridyl" RELATED [IUPAC:] synonym: "pyridin-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51635 [Term] id: CHEBI:51745 name: heterocyclopentadienyl group is_a: CHEBI:33470 [Term] id: CHEBI:51747 name: eta(5)-heterocyclopentadienyl group synonym: "eta(5)-heterocyclopentadienyl ligand" RELATED [ChEBI:] is_a: CHEBI:51745 [Term] id: CHEBI:51754 name: eta(5)-phospholyl group synonym: "eta(5)-1H-phospholyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-1H-phosphacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:51747 [Term] id: CHEBI:51755 name: eta(5)-arsolyl group synonym: "eta(5)-1H-arsolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-1H-arsacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4As" RELATED FORMULA [ChEBI:] is_a: CHEBI:51747 [Term] id: CHEBI:51757 name: 1-methyl-eta(5)-borole group synonym: "1-methyl-eta(5)-1H-borole" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6B" RELATED FORMULA [ChEBI:] is_a: CHEBI:51747 [Term] id: CHEBI:51653 name: triazolyl group def: "A group derived from triazole by removal of a hydrogen atom." [] synonym: "triazole group" RELATED [ChEBI:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51745 [Term] id: CHEBI:51618 name: oxindolyl group def: "A group derived from indolin-2-one by removal of a hydrogen atom from a ring atom." [] synonym: "oxindole group" RELATED [ChEBI:] synonym: "indolin-2-one group" RELATED [ChEBI:] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33453 relationship: is_substituent_group_from CHEBI:31697 [Term] id: CHEBI:51613 name: N-oxindolyl group synonym: "2-oxo-2,3-dihydro-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 is_a: CHEBI:51618 [Term] id: CHEBI:51621 name: 7-oxindolyl group synonym: "2-oxo-2,3-dihydro-1H-indol-7-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:51618 [Term] id: CHEBI:52494 name: purinyl group def: "An organic heterocyclyl group consisting of a purine with a free valence at one of the ring atoms." [] synonym: "purinyl groups" RELATED [ChEBI:] is_a: CHEBI:33453 [Term] id: CHEBI:52495 name: pyrimidinyl group def: "An organic heterocyclyl group consisting of a pyrimidine with a free valence at one of the ring atoms." [] synonym: "pyrimidinyl groups" RELATED [ChEBI:] is_a: CHEBI:33453 [Term] id: CHEBI:30758 name: cytosin-1-yl group synonym: "4-amino-2-oxopyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16040 is_a: CHEBI:52495 [Term] id: CHEBI:30759 name: uracil-1-yl group synonym: "2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17568 is_a: CHEBI:52495 [Term] id: CHEBI:33494 name: nucleosidyl group def: "A nucleosidyl group is a group formed by loss of OH from a nucleoside molecule." [] synonym: "nucleosidyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:33838 [Term] id: CHEBI:24459 name: guanosyl group def: "A group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of guanosine." [] synonym: "guanosyl groups" RELATED [ChEBI:] synonym: "guanosyl" RELATED [ChEBI:] synonym: "guanosyl group" EXACT [ChEBI:] synonym: "C10H12N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:24849 name: inosyl group def: "An inosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of inosine." [] synonym: "inosyl" RELATED [ChEBI:] synonym: "inosyl group" EXACT [ChEBI:] synonym: "inosyl groups" RELATED [ChEBI:] synonym: "C10H11N4O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:27002 name: thymidyl group def: "A thymidyl group is a group formed by loss of a 3'- or 5'-hydroxy group from the deoxyribose moiety of thymidine." [] synonym: "thymidyl groups" RELATED [ChEBI:] synonym: "thymidyl" RELATED [ChEBI:] synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:33505 name: adenosyl group def: "An adenosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of adenosine." [] synonym: "adenosyl group" EXACT [ChEBI:] synonym: "adenosyl" RELATED [ChEBI:] synonym: "adenosyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:22261 name: 5'-adenosyl group synonym: "adenosyl group" RELATED [ChEBI:] synonym: "1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33505 [Term] id: CHEBI:27243 name: uridyl group def: "A uridyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of uridine." [] synonym: "uridyl groups" RELATED [ChEBI:] synonym: "uridyl" RELATED [ChEBI:] synonym: "uridyl group" EXACT [ChEBI:] synonym: "C9H11N2O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:23525 name: cytidyl group def: "Group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of cytidine." [] synonym: "cytidyl" RELATED [ChEBI:] synonym: "cytidyl group" EXACT [ChEBI:] synonym: "cytidyl groups" RELATED [ChEBI:] synonym: "C9H12N3O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:33451 name: allylic group def: "The group CH2=CHCH2- (allyl) and derivatives formed by substitution." [] synonym: "allylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "allylic groups" RELATED [ChEBI:] synonym: "groupe allylique" RELATED [IUPAC:] synonym: "allylic group" EXACT [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:52934 name: cinnamyl group def: "An allylic group with a phenyl substituent at the 3-position." [] synonym: "cinnamyl groups" RELATED [ChEBI:] synonym: "C9H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:33451 [Term] id: CHEBI:33477 name: vinylic group def: "The vinyl or ethenyl group (CH2=CH-) and derivatives formed by substitution." [] synonym: "vinylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe vinylique" RELATED [IUPAC:] synonym: "vinylic groups" RELATED [ChEBI:] synonym: "vinylic group" EXACT [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:33452 name: benzylic group def: "Arylmethyl groups and derivatives formed by substitution: ArCR2-." [] synonym: "benzylic groups" RELATED [ChEBI:] synonym: "benzylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe benzylique" RELATED [IUPAC:] synonym: "benzylic group" EXACT [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:51095 name: 4,4'-dimethoxytriphenylmethyl group synonym: "DMTr group" RELATED [ChEBI:] synonym: "bis(4-methoxyphenyl)(phenyl)methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "DMT group" RELATED [ChEBI:] synonym: "4,4'-dimethoxytrityl group" RELATED [ChEBI:] synonym: "C21H19O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33452 relationship: has_role CHEBI:51087 [Term] id: CHEBI:55503 name: 3,4-dimethoxybenzyl group def: "A benzylic group having methoxy substituents at the 3- and 4-positions on the phenyl ring." [] synonym: "C9H11O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:33452 [Term] id: CHEBI:46883 name: carboxy group alt_id: CHEBI:41420 alt_id: CHEBI:23025 synonym: "CARBOXY GROUP" EXACT [PDBeChem:] synonym: "-C(O)OH" RELATED [IUPAC:] synonym: "-CO2H" RELATED [ChEBI:] synonym: "carboxyl group" RELATED [ChEBI:] synonym: "carboxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-COOH" RELATED [IUPAC:] synonym: "CHO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CBX "PDBeChem" is_a: CHEBI:33249 [Term] id: CHEBI:24366 name: glycidyl group synonym: "oxiran-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-epoxypropyl group" RELATED [ChEBI:] synonym: "2,3-epoxypropyl" RELATED [ChEBI:] synonym: "glycidyl" RELATED [ChEBI:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:50325 name: canonical amino-acid side-chain synonym: "canonical amino-acid side-chains" RELATED [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:50326 name: sulfanylmethyl group synonym: "cysteine side-chain" RELATED [ChEBI:] synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS-CH2-" RELATED [IUPAC:] synonym: "-CH2-SH" RELATED [IUPAC:] synonym: "CH3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50327 name: selanylmethyl group synonym: "selenocysteine side-chain" RELATED [ChEBI:] synonym: "selanylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe-CH2-" RELATED [IUPAC:] synonym: "-CH2-SeH" RELATED [IUPAC:] synonym: "CH3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50329 name: 2-carboxyethyl group synonym: "glutamic acid side-chain" RELATED [ChEBI:] synonym: "2-carboxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50330 name: 2-amino-2-oxoethyl group synonym: "asparagine side-chain" RELATED [ChEBI:] synonym: "2-amino-2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50331 name: 3-amino-3-oxopropyl group synonym: "glutamine side-chain" RELATED [ChEBI:] synonym: "3-amino-3-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50332 name: 2-(methylsulfanyl)ethyl group synonym: "2-(methylsulfanyl)ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine side-chain" RELATED [ChEBI:] synonym: "C3H7S" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50336 name: 4-hydroxybenzyl group synonym: "4-hydroxybenzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine side-chain" RELATED [ChEBI:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50337 name: 1H-indol-3-ylmethyl group synonym: "tryptophan side-chain" RELATED [ChEBI:] synonym: "1H-indol-3-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50338 name: 1H-imidazol-4-ylmethyl group synonym: "histidine side-chain" RELATED [ChEBI:] synonym: "1H-imidazol-4-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50340 name: 3-carbamimidamidopropyl group synonym: "arginine side-chain" RELATED [ChEBI:] synonym: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-guanidinopropyl" RELATED [ChEBI:] synonym: "3-(carbamimidoylamino)propyl" RELATED [IUPAC:] synonym: "C4H10N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50341 name: 1-hydroxyethyl group synonym: "1-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "threonine side-chain" RELATED [ChEBI:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 [Term] id: CHEBI:50491 name: haloalkyl group def: "A group derived from a haloalkane by removal of a hydrogen atom." [] synonym: "haloalkyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:51093 name: 2-(trimethylsilyl)ethoxymethyl group synonym: "[2-(trimethylsilyl)ethoxy]methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "SEM group" RELATED [ChEBI:] synonym: "C6H15OSi" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51097 name: benzyloxycarbonyl group alt_id: CHEBI:41398 alt_id: CHEBI:51096 def: "An organyl group of formula -COOCH2Ph." [] synonym: "Cbz" RELATED [JCBN:] synonym: "(benzyloxy)carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbobenzyloxy" RELATED [ChEBI:] synonym: "Z group" RELATED [ChEBI:] synonym: "carbobenzoxy" RELATED [ChEBI:] synonym: "Z" RELATED [JCBN:] synonym: "carbobenzyloxy group" RELATED [ChEBI:] synonym: "CARBOBENZOXY GROUP" RELATED [PDBeChem:] synonym: "Cbz group" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CBZ "PDBeChem" relationship: has_role CHEBI:51087 is_a: CHEBI:33249 [Term] id: CHEBI:52088 name: methoxycarbonyl group def: "An organyl group of formula -COOMe." [] synonym: "-COOMe" RELATED [SUBMITTER:] synonym: "methoxycarbonyl" RELATED [ChEBI:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:52109 name: ethoxycarbonyl group alt_id: CHEBI:52089 alt_id: CHEBI:42337 def: "An organyl group of formula -COOEt." [] synonym: "carbethoxy group" RELATED [ChEBI:] synonym: "ethoxycarbonyl" RELATED [ChEBI:] synonym: "carbethoxy" RELATED [ChEBI:] synonym: "-COOEt" RELATED [SUBMITTER:] synonym: "ETHOXYCARBONYL GROUP" EXACT [PDBeChem:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:ETO "PDBeChem" is_a: CHEBI:33249 [Term] id: CHEBI:52901 name: N-substituted aminocarbonyl group def: "An organyl group of formula -CONR2 where at least one of the R groups is not hydrogen." [] synonym: "-CONR2" RELATED [ChEBI:] synonym: "amide group" RELATED [SUBMITTER:] synonym: "CNOR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:52918 name: propargylic group def: "The group HCCCH2- (propargyl) and derivatives formed by substitution." [] synonym: "propargylic groups" RELATED [ChEBI:] synonym: "propargylic group" EXACT [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:52912 name: prop-2-yn-1-yl group def: "A propynyl group with the free valence at the singly-bonded carbon." [] synonym: "HCCCH2-" RELATED [ChEBI:] synonym: "propargyl group" RELATED [SUBMITTER:] synonym: "C3H3" RELATED FORMULA [ChEBI:] is_a: CHEBI:52918 [Term] id: CHEBI:52913 name: 1-propynyl group def: "A propynyl group with the free valence at the terminal triply-bonded carbon atom." [] synonym: "H3CCC-" RELATED [ChEBI:] synonym: "C3H3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:52914 name: pentafluorophenyl group def: "An organyl group consisting of a benzene ring with five fluoro-substituents." [] synonym: "pentafluorophenyl" RELATED [ChEBI:] synonym: "C6F5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:52942 name: 2,2,2-trichloroethyl group def: "An organyl group that is employed to protect a carboxylic acid function in the context of a synthesis." [] synonym: "2,2,2-trichloroethyl groups" RELATED [ChEBI:] synonym: "C2H2Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: has_role CHEBI:52943 [Term] id: CHEBI:52944 name: 2-cyanoethyl group def: "An organyl group that is employed to protect a phosphate group in the context of a synthesis." [] synonym: "cyanoethyl groups" RELATED [ChEBI:] synonym: "CNE group" RELATED [ChEBI:] synonym: "2-cyanoethyl groups" RELATED [ChEBI:] synonym: "cyanoethyl group" RELATED [ChEBI:] synonym: "CNE groups" RELATED [ChEBI:] synonym: "C3H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: has_role CHEBI:52941 [Term] id: CHEBI:53018 name: 2,4-dinitrophenyl group def: "An organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 4 relative to the point of attachment." [] synonym: "NC2,4-dinitrophenyl" RELATED [ChEBI:] synonym: "2,4-dinitrophenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "DNP" RELATED [ChEBI:] synonym: "C6H3N2O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:2420897 "PubMed citation" xref: CiteXplore:58456 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:19171927 "PubMed citation" xref: CiteXplore:18827366 "PubMed citation" xref: CiteXplore:58832 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" is_a: CHEBI:33249 relationship: has_role CHEBI:53000 [Term] id: CHEBI:53067 name: 2,4,6-trinitrophenyl group def: "An organyl group consisting of a benzene ring with three nitro substituents at positions 2, 4 and 6 relative to the point of attachment." [] synonym: "trinitrophenyl" RELATED [ChEBI:] synonym: "TNP" RELATED [ChEBI:] synonym: "2,4,6-trinitrophenyl" RELATED [ChEBI:] synonym: "C6H2N3O6" RELATED FORMULA [ChEBI:] xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" is_a: CHEBI:33249 relationship: has_role CHEBI:53000 [Term] id: CHEBI:55480 name: 6-formamidopenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-formamidopenicillanic acid." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-formamidoacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FPO" RELATED [ChEBI:] synonym: "C9H13N2O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:7275823 "PubMed citation" is_a: CHEBI:33249 [Term] id: CHEBI:55508 name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl group def: "An organyl group consisting of a phenyl ring having methoxy substituents at the 2- and 3-position and a (2,4-diaminopyrimidin-5-yl)methyl group at the 5-position." [] synonym: "2,4-diamino-5-(3',4'-dimethoxybenzyl)pyrimidine group" RELATED [ChEBI:] synonym: "C13H15N4O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:33249 [Term] id: CHEBI:60403 name: 2'-hydroxyphenyl-2-thiazolin-3-yl group def: "An organyl group, which is an intermediate of pyochelin biosynthesis (bound to carrier protein)." [] synonym: "C9H8NOS" RELATED FORMULA [ChEBI:] xref: SUBMITTER:10555976 "PubMed citation" is_a: CHEBI:33249 [Term] id: CHEBI:61595 name: p-nitrophenyl group def: "An aryl group obtained via removal of the hydrogen atom from the 4-position of nitrobenzene." [] synonym: "4-nitrophenyl" RELATED [ChEBI:] synonym: "4-nitrophenyl group" RELATED [ChEBI:] synonym: "p-nitrophenyl" RELATED [ChEBI:] synonym: "C6H4NO2" RELATED FORMULA [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" relationship: is_substituent_group_from CHEBI:27798 is_a: CHEBI:33249 [Term] id: CHEBI:63124 name: 2-carboxy-4,6-dinitrophenyl group def: "An organyl group consisting of a benzene ring bearing two nitro substituents at positions 4 and 6 as well as a carboxy group at position 6 relative to the point of attachment." [] synonym: "DNCP group" RELATED [ChEBI:] synonym: "C7H3N2O6" RELATED FORMULA [ChEBI:] xref: CiteXplore:4093152 "PubMed citation" is_a: CHEBI:33249 [Term] id: CHEBI:63755 name: o-nitrophenyl group is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:27798 [Term] id: CHEBI:63756 name: 2,6-dinitrophenyl group def: "An organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 6 relative to the point of attachment." [] synonym: "2,6-dinitrophenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DNP" RELATED [ChEBI:] synonym: "C6H3N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:58456 "PubMed citation" is_a: CHEBI:33249 [Term] id: CHEBI:33456 name: organoheteryl group def: "A univalent group containing carbon which has its free valence at an atom other than carbon." [] synonym: "organoheteryl group" EXACT [IUPAC:] synonym: "organoelement group" RELATED [IUPAC:] synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "grupos organoheterilo" RELATED [IUPAC:] synonym: "grupo organoheterilo" RELATED [IUPAC:] synonym: "groupe organoheteryle" RELATED [IUPAC:] is_a: CHEBI:51447 [Term] id: CHEBI:22332 name: alkylamino group def: "Alkyl substituents attached to the remainder of a molecule via nitrogen." [] synonym: "alkylamino groups" RELATED [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:22338 name: alkyloxy group def: "An alkyl substituent attached to the remainder of a molecule via oxygen." [] synonym: "alkoxyl group" RELATED [ChEBI:] synonym: "alkyloxy groups" RELATED [ChEBI:] synonym: "alkoxo group" RELATED [ChEBI:] synonym: "alkoxy groups" RELATED [ChEBI:] synonym: "alkoxyl groups" RELATED [ChEBI:] synonym: "alkoxo groups" RELATED [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:30874 name: oxalosulfanyl group synonym: "-S-CO-COOH" RELATED [ChEBI:] synonym: "HOOC-CO-S-" RELATED [IUPAC:] synonym: "(carboxycarbonyl)sulfanyl" RELATED [IUPAC:] synonym: "oxalosulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:33478 name: organosilyl group def: "An organyl derivative of the silyl group, R3Si-." [] synonym: "silyl groups" RELATED [ChEBI:] synonym: "SiR3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26677 is_a: CHEBI:33456 [Term] id: CHEBI:51088 name: trimethylsilyl group synonym: "TMS group" RELATED [ChEBI:] synonym: "trimethylsilyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33478 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51089 name: triisopropylsilyl group synonym: "tris(propan-2-yl)silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TIPS group" RELATED [ChEBI:] synonym: "tri(propan-2-yl)silyl" RELATED [IUPAC:] synonym: "tris(1-methylethyl)silyl" RELATED [IUPAC:] synonym: "triisopropylsilyl" RELATED [IUPAC:] synonym: "C9H21Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33478 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51090 name: tert-butyldiphenylsilyl group synonym: "tert-butyl(diphenyl)silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TBDPS group" RELATED [ChEBI:] synonym: "C16H19Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33478 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51091 name: tert-butyldimethylsilyl group synonym: "tert-butyl(dimethyl)silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TBDMS group" RELATED [ChEBI:] synonym: "C6H15Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33478 relationship: has_role CHEBI:51087 [Term] id: CHEBI:52945 name: tributylsilyl group def: "An organosilyl group consisting of three n-butyl groups attached to a silicon atom." [] synonym: "tributylsilyl groups" RELATED [ChEBI:] synonym: "tri-n-butylsilyl group" RELATED [ChEBI:] synonym: "TBS group" RELATED [SUBMITTER:] synonym: "tri-n-butylsilyl groups" RELATED [ChEBI:] synonym: "C12H27Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33478 [Term] id: CHEBI:48350 name: (C-hydroxycarbonimidoyl)amino group synonym: "1-isoureido" RELATED [IUPAC:] synonym: "(C-hydroxycarbonimidoyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "HN=C(OH)-NH-" RELATED [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_tautomer_of CHEBI:48349 relationship: is_tautomer_of CHEBI:48231 [Term] id: CHEBI:48053 name: acetylhydrazino group synonym: "acetylhydrazino" RELATED [IUPAC:] synonym: "acetohydrazido" RELATED [IUPAC:] synonym: "acetylhydrazinyl" RELATED [IUPAC:] synonym: "acetohydrazino" RELATED [IUPAC:] synonym: "2-acetylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:2422 is_a: CHEBI:33456 [Term] id: CHEBI:29809 name: cyanato group synonym: "-OCN" RELATED [IUPAC:] synonym: "cyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:29426 name: thiocyanato group synonym: "thiocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "-SCN" RELATED [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:43164 name: L-homoserine lactone group alt_id: CHEBI:30658 alt_id: CHEBI:43161 synonym: "[(3S)-2-oxotetrahydrofuran-3-yl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Hse>" RELATED [JCBN:] synonym: "-Hsl" RELATED [JCBN:] synonym: "HOMOSERINE LACTONE" RELATED [PDBeChem:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:HSL "PDBeChem" is_a: CHEBI:33456 [Term] id: CHEBI:64638 name: phenylazo groups def: "A phenylazo group is a group formed from a substituted or unsubstituted phenyldiazene or benzenediazonium compound, with the free valence at the terminal nitrogen." [] synonym: "phenylazo group" RELATED [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:60547 name: 3-(glycinocarbonyl)-5-(leucinocarbonyl)phenylazo group def: "A phenylazo group in which the phenyl ring is substituted at the meta positions with a glycinocarbonyl and a (racemic) leucinocarbonyl group. It is found as part of a protein conjugate in anti-GIL rabbit serum." [] synonym: "azo-isophthaloyl-glycine-dl-leucine" RELATED [ChEBI:] synonym: "sym-azoisophthaloylglycine-D,L-leucine group" RELATED [ChEBI:] synonym: "{3-[(1-carboxy-3-methylbutyl)carbamoyl]-5-[(carboxymethyl)carbamoyl]phenyl}diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N4O6" RELATED FORMULA [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" xref: CiteXplore:14252224 "PubMed citation" is_a: CHEBI:64638 [Term] id: CHEBI:60548 name: 3-(leucinocarbonyl)phenylazo group def: "A phenylazo group in which the phenyl ring is substituted at the meta position with a (racemic) leucinocarbonyl group." [] synonym: "m-azobenzoyl-DL-leucine" RELATED [ChEBI:] synonym: "m-azobenzoylleucine" RELATED [ChEBI:] synonym: "m-azobenzoyl-leucine" RELATED [ChEBI:] synonym: "C13H16N3O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" xref: CiteXplore:14252224 "PubMed citation" is_a: CHEBI:64638 [Term] id: CHEBI:64644 name: 3-(glycinocarbonyl)phenylazo group def: "A phenylazo group in which the phenyl ring is substituted at the meta position with a glycinocarbonyl group." [] synonym: "m-azobenzoylglycine" RELATED [ChEBI:] synonym: "{3-[(carboxymethyl)carbamoyl]phenyl}diazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "m-azobenzoyl-glycine" RELATED [ChEBI:] synonym: "C9H8N3O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" xref: CiteXplore:14252224 "PubMed citation" is_a: CHEBI:64638 [Term] id: CHEBI:64667 name: phenylazo group def: "A phenylazo group in which the benzene ring carries no other substituents; the parent of the class 'phenylazo groups'." [] synonym: "phenyldiazenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2" RELATED FORMULA [ChEBI:] xref: CiteXplore:13912955 "PubMed citation" is_a: CHEBI:64638 [Term] id: CHEBI:51712 name: organic pentavalent group is_a: CHEBI:33247 [Term] id: CHEBI:52845 name: cyclic organic group def: "An organic group that consists of a closed ring. It may be a substituent or a skeleton." [] synonym: "cyclic organic groups" RELATED [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:52846 name: cycloalkane ring def: "A cyclic organic group that contains only singly bonded carbon atoms." [] synonym: "cycloalkane rings" RELATED [ChEBI:] is_a: CHEBI:52845 [Term] id: CHEBI:52847 name: cyclohexane ring def: "A cycloalkane ring consisting of six singly bonded carbon atoms." [] synonym: "C6" RELATED FORMULA [ChEBI:] is_a: CHEBI:52846 [Term] id: CHEBI:52881 name: cyclopropane ring def: "A cycloalkane ring consisting of three singly bonded carbon atoms." [] synonym: "C3" RELATED FORMULA [ChEBI:] is_a: CHEBI:52846 [Term] id: CHEBI:52849 name: organic heteromonocyclic ring def: "A monocyclic organic group that contains both carbon and hetero atoms." [] synonym: "organic heterocyclic ring" RELATED [ChEBI:] synonym: "organic heterocyclic rings" RELATED [ChEBI:] synonym: "organic heteromonocyclic rings" RELATED [ChEBI:] is_a: CHEBI:52845 [Term] id: CHEBI:52848 name: pyran ring def: "A mancude six-membered heteromonocyclic ring consisting of one oxygen atom and five carbon atoms and containing two double bonds." [] is_a: CHEBI:52849 [Term] id: CHEBI:52851 name: 2H-pyran ring def: "A pyran ring in which the double bonds are located at the 3,4- and 5,6-positions." [] synonym: "C5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52848 [Term] id: CHEBI:52852 name: 4H-pyran ring def: "A pyran ring in which the double bonds are located at the 2,3- and 5,6-positions." [] synonym: "C5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52848 [Term] id: CHEBI:52883 name: isoxazole ring def: "A mancude five-membered heteromonocyclic ring consisting of three carbon atoms, one nitrogen atom and one oxygen atom and containing two double bonds." [] synonym: "isoxazole rings" RELATED [ChEBI:] synonym: "C3NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52884 name: pyridine ring def: "A mancude six-membered heteromonocycle consisting of five carbon atoms and one oxygen atom and containing three double bonds." [] synonym: "pyridine rings" RELATED [ChEBI:] synonym: "C5N" RELATED FORMULA [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52908 name: beta-lactam ring def: "A four-membered organic heteromonocyclic ring containing an amide group." [] synonym: "penam ring" RELATED [SUBMITTER:] synonym: "beta-lactam ring" EXACT [ChEBI:] synonym: "C3NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52909 name: gamma-lactam ring def: "A five-membered organic heteromonocyclic ring containing an amide bond." [] synonym: "gamma-lactam ring" EXACT [ChEBI:] synonym: "C4NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52910 name: delta-lactam ring def: "A six-membered organic heteromonocyclic ring containing an amide bond." [] synonym: "delta-lactam ring" EXACT [ChEBI:] synonym: "C5NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52938 name: lactone ring def: "A organic heteromonocyclic ring that contains an ester (C(=O)O) linkage." [] synonym: "lactone rings" RELATED [ChEBI:] is_a: CHEBI:52849 [Term] id: CHEBI:52937 name: beta-lactone ring def: "A four-membered lactone ring." [] synonym: "beta-lactone rings" RELATED [ChEBI:] synonym: "beta-lactone" RELATED [ChEBI:] synonym: "beta-lactone ring" EXACT [ChEBI:] synonym: "C3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:52938 [Term] id: CHEBI:52939 name: gamma-lactone ring def: "A five-membered lactone ring." [] synonym: "gamma-lactone" RELATED [ChEBI:] synonym: "gamma-lactone rings" RELATED [ChEBI:] synonym: "gamma-lactone ring" EXACT [ChEBI:] synonym: "C4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:52938 [Term] id: CHEBI:52940 name: delta-lactone ring def: "A six-membered lactone ring." [] synonym: "delta-lactone rings" RELATED [ChEBI:] synonym: "delta-lactone" RELATED [ChEBI:] synonym: "delta-lactone ring" EXACT [ChEBI:] synonym: "C5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:52938 [Term] id: CHEBI:52882 name: cyclohexanone ring def: "A cyclic organic group consisting of five singly bonded carbon atoms and one carbon atom doubly bonded to an oxygen atom." [] synonym: "C6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52845 [Term] id: CHEBI:52879 name: benzene ring def: "A mancude six-membered monocyclic ring consisting of six carbon atoms and containing three double bonds." [] synonym: "C6" RELATED FORMULA [ChEBI:] is_a: CHEBI:52845 [Term] id: CHEBI:24403 name: glycosyl group def: "A glycosyl group is a group obtained by removing the hydroxy group from the hemiacetal function of a monosaccharide and, by extension, of a lower oligosaccharide." [] synonym: "glycosyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosyl groups" RELATED [ChEBI:] synonym: "groupe glycosyle" RELATED [IUPAC:] is_a: CHEBI:33247 [Term] id: CHEBI:24164 name: galactosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a galactose and, by extension, of a lower oligosaccharide having galactose at the reducing end." [] is_a: CHEBI:24403 [Term] id: CHEBI:22778 name: beta-D-galactosyl groups is_a: CHEBI:24164 [Term] id: CHEBI:16361 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:57749 alt_id: CHEBI:22428 alt_id: CHEBI:12290 alt_id: CHEBI:10310 def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-N-acetylneuraminyl-2,3-beta-D-galactose." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "C17H28NO13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04683 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:17483 name: alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:10314 alt_id: CHEBI:12291 alt_id: CHEBI:22436 synonym: "5-acetamido-3,5-dideoxy-L-glycero-alpha-L-altro-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "C28H45N2O21" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04887 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:16289 name: beta-D-galactosyl group alt_id: CHEBI:12372 alt_id: CHEBI:57717 alt_id: CHEBI:10414 alt_id: CHEBI:22777 synonym: "beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-R" RELATED [UniProt:] synonym: "beta-D-galactosyl" RELATED [ChEBI:] synonym: "beta-D-Galp" RELATED [JCBN:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:22778 [Term] id: CHEBI:59095 name: alpha-D-galactosyl-(1->3)-D-galactosyl group def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->3)-D-galactose." [] synonym: "3-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:3290105 "PubMed citation" is_a: CHEBI:24164 relationship: is_substituent_group_from CHEBI:53651 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59431 name: alpha-D-galactosyl-(1->2)-D-galactosyl group def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->2)-D-galactose." [] synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:] synonym: "Gal(alpha1-2)Gal" RELATED [ChEBI:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:1279994 "PubMed citation" is_a: CHEBI:24164 relationship: has_role CHEBI:53000 relationship: is_substituent_group_from CHEBI:59432 [Term] id: CHEBI:59496 name: beta-D-galactofuranosyl group def: "The glycosyl group formed from beta-D-galactofuranose." [] synonym: "beta-galactofuranosyl group" RELATED [ChEBI:] synonym: "beta-D-galactofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:2472273 "PubMed citation" is_a: CHEBI:24164 relationship: is_substituent_group_from CHEBI:59497 [Term] id: CHEBI:5484 name: alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl group def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose." [] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranosyl" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl-R" RELATED [UniProt:] synonym: "C18H31O14" RELATED FORMULA [ChEBI:] is_a: CHEBI:24164 [Term] id: CHEBI:16124 name: alpha-L-fucosyl-(1->2)-beta-D-galactosyl group alt_id: CHEBI:57648 alt_id: CHEBI:10292 alt_id: CHEBI:12333 alt_id: CHEBI:5485 alt_id: CHEBI:22459 alt_id: CHEBI:12334 def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-L-fucosyl-(1->2)-beta-D-galactose." [] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal group" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl" RELATED [ChEBI:] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucosyl-(1->2)-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "Glycolipid alpha-L-fucosyl-1,2-beta-D-galactose" RELATED [KEGG COMPOUND:] synonym: "2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl" RELATED [ChEBI:] synonym: "Glycoprotein alpha-L-fucosyl-(1,2)-D-galactose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Fucosyl-1,2-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "C12H21O9" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04648 "KEGG COMPOUND" xref: KEGG COMPOUND:C04467 "KEGG COMPOUND" is_a: CHEBI:24164 [Term] id: CHEBI:61248 name: alpha-D-galactosyl group def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactose." [] synonym: "alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactopyranosyl group" RELATED [ChEBI:] synonym: "beta-D-galactosyl" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:2410529 "PubMed citation" is_a: CHEBI:24164 relationship: is_substituent_group_from CHEBI:28061 [Term] id: CHEBI:24281 name: glucosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a glucose and, by extension, of a lower oligosaccharide having glucose at the reducing end." [] synonym: "glucosyl groups" RELATED [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:17227 name: D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl group alt_id: CHEBI:20963 alt_id: CHEBI:12939 alt_id: CHEBI:4144 alt_id: CHEBI:58063 def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose." [] synonym: "D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl" RELATED [ChEBI:] synonym: "D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl group" RELATED [ChEBI:] synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:] synonym: "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] synonym: "C18H31O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04775 "KEGG COMPOUND" is_a: CHEBI:24281 [Term] id: CHEBI:20966 name: D-galactosyl-1,4beta-D-glucosyl group is_a: CHEBI:24281 [Term] id: CHEBI:24280 name: D-glucosyl group def: "The glycosyl group formed from D-glucopyranose." [] synonym: "D-glucopyranosyl group" RELATED [ChEBI:] synonym: "glucopyranosyl group" RELATED [ChEBI:] synonym: "glucosyl group" RELATED [ChEBI:] synonym: "D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24281 relationship: is_substituent_group_from CHEBI:4167 [Term] id: CHEBI:30684 name: alpha-D-glucosyl group def: "The glycosyl group formed from alpha-D-glucopyranose." [] synonym: "alpha-glucopyranosyl group" RELATED [ChEBI:] synonym: "alpha-glucosyl" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24280 relationship: is_substituent_group_from CHEBI:17925 [Term] id: CHEBI:30697 name: beta-D-glucosyl group def: "The glycosyl group formed from beta-D-glucopyranose." [] synonym: "beta-glucosyl" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-glucopyranosyl group" RELATED [ChEBI:] synonym: "beta-D-glucosyl" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24280 relationship: is_substituent_group_from CHEBI:15903 [Term] id: CHEBI:18018 name: D-galactosyl-(1->4)-beta-D-glucosyl group alt_id: CHEBI:58350 alt_id: CHEBI:4145 alt_id: CHEBI:12940 def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of D-galactosyl-(1->4)-beta-D-glucose." [] synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:] synonym: "D-Galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] synonym: "D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04247 "KEGG COMPOUND" is_a: CHEBI:24281 [Term] id: CHEBI:60876 name: D-galactosyl-(1->4)-beta-D-glucose def: "A glycosylglucose comprising beta-D-glucose having a D-galactosyl residue at the 4-position." [] synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-YYGGOMHCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14452624 "Reaxys Registry Number" is_a: CHEBI:24405 relationship: is_substituent_group_from CHEBI:18018 [Term] id: CHEBI:61790 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GluNAc group" RELATED [ChEBI:] synonym: "LDNF group" RELATED [ChEBI:] synonym: "LDN-F" RELATED [ChEBI:] synonym: "C22H37N2O14" RELATED FORMULA [ChEBI:] is_a: CHEBI:24281 [Term] id: CHEBI:24399 name: glycosaminyl group is_a: CHEBI:24403 [Term] id: CHEBI:24160 name: galactosaminyl group is_a: CHEBI:24399 [Term] id: CHEBI:21507 name: N-acetyl-D-galactosaminyl group def: "A galactosaminyl group (D-configuration) in which the amino group at C-2 is acetylated. The group may be substituted with further mono- or oligo-saccharide groups." [] is_a: CHEBI:24160 [Term] id: CHEBI:17850 name: beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10305 alt_id: CHEBI:22429 alt_id: CHEBI:12296 synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04926 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58294 is_a: CHEBI:21507 [Term] id: CHEBI:16565 name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:10307 alt_id: CHEBI:22431 alt_id: CHEBI:12297 def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->3) to a galactose residue which is in turn linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "Neu5Ac-(alpha2,3)-Gal-(beta1,3)-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "Neu5Acalpha2-3Galbeta1-3GalNAcalpha-" RELATED [ChEBI:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" xref: KEGG COMPOUND:C04901 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60068 is_a: CHEBI:21507 [Term] id: CHEBI:16901 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10306 alt_id: CHEBI:22430 alt_id: CHEBI:57943 alt_id: CHEBI:12298 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C25H40N2O18" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04885 "KEGG COMPOUND" is_a: CHEBI:64775 is_a: CHEBI:21507 [Term] id: CHEBI:15876 name: beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:22781 alt_id: CHEBI:12359 alt_id: CHEBI:57550 alt_id: CHEBI:10386 def: "The group obtained by removal of the anomeric hydroxyl group from beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04902 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:17723 name: beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:58250 alt_id: CHEBI:10385 alt_id: CHEBI:22780 alt_id: CHEBI:12360 def: "An N-acetyl-D-galactosaminyl group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosamine" [] synonym: "2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04889 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16117 name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:10387 alt_id: CHEBI:22785 alt_id: CHEBI:12361 def: "An N-acetyl-D-galactosaminyl group in which D-Gal is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "Galbeta1-3GalNAcalpha-" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-alpha-D-GalNAc-yl group" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [JCBN:] synonym: "Gal-(beta1,3)-GalNAc-" RELATED [ChEBI:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:22783 name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12362 synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranosyl" RELATED [JCBN:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:17581 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12548 alt_id: CHEBI:7174 alt_id: CHEBI:21587 alt_id: CHEBI:58197 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04930 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16250 name: N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12550 alt_id: CHEBI:21586 alt_id: CHEBI:7173 alt_id: CHEBI:57696 alt_id: CHEBI:12445 def: "An N-acetyl-D-galactosaminyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl group" RELATED [ChEBI:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranosyl" RELATED [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01306 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:62625 name: N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group def: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl group with alpha-configuration at the reducing-end anomeric centre." [] synonym: "GlcNAcbeta1-3GalNAcalpha-" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-alpha-D-GalNAc-yl" RELATED [ChEBI:] synonym: "GlcNAc-(beta1,3)-GalNAc-" RELATED [ChEBI:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:16250 [Term] id: CHEBI:16478 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12446 alt_id: CHEBI:7177 alt_id: CHEBI:57786 alt_id: CHEBI:21590 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C24H40N3O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04917 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:60068 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group(1-) alt_id: CHEBI:57816 def: "Conjugate base of the alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C25H40N2O18" RELATED FORMULA [ChEBI:] is_a: CHEBI:21507 relationship: is_conjugate_base_of CHEBI:16565 is_a: CHEBI:64775 [Term] id: CHEBI:17806 name: N-acetyl-beta-D-galactosaminyl group alt_id: CHEBI:7168 alt_id: CHEBI:12547 def: "The glycosyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-galactosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl group" RELATED [CBN:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:21507 relationship: is_substituent_group_from CHEBI:28497 [Term] id: CHEBI:58294 name: beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl(2-) def: "The N-acetyl-D-galactosaminyl group arising from deprotonation of the two carboxy groups of the beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group; major species at pH 7.3." [] synonym: "beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl dianion" RELATED [ChEBI:] synonym: "C36H56N3O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:21507 relationship: is_conjugate_base_of CHEBI:17850 [Term] id: CHEBI:62623 name: N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which an N-acetyl-D-glucosaminyl group is linked beta(1->6) and a D-galactosyl unit is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "GlcNAc-(beta1,6)-[Gal-(beta1,3)]-GalNAc-" RELATED [ChEBI:] synonym: "Galbeta1-3(GlcNAcbeta1-6)GalNAcalpha-" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc-yl group" RELATED [ChEBI:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62627 name: N-acetyl-beta-D-glucosyl-(1->6)-[N-acetyl-beta-D-glucosyl-(1->3)]-N-acetyl-alpha-D-galactosyl group def: "An N-acetyl-D-galactosaminyl group in which two N-acetyl-beta-D-galactosaminyl groups are linked beta(1->3) and beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "GlcNAc-(beta1,6)-[GlcNAc-(beta1,3)]-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->6)-[beta-D-GlcNAc-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "GlcNAcbeta1-3(GlcNAcbeta1-6)GalNacalpha-" RELATED [ChEBI:] synonym: "GlcNAc-(beta1,3)-[GlcNAc-(beta1,6)]-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N3O15" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62628 name: N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which a D-GlcNAc is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "GlcNAc-(alpha1,3)-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-glucoopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:] synonym: "GlcNAcalpha1-3GalNAcalpha-" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62630 name: N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GlcNAc-(beta1,6)-GalNAc(alpha1)" RELATED [ChEBI:] synonym: "GlcNAcbeta1-6GalNAcalpha-" RELATED [ChEBI:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62632 name: N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which a second D-GalNAc is linked alpha(1->6) to the parent D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAc-(alpha1,6)-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "GalNAcalpha1-6GalNAcalpha-" RELATED [ChEBI:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62633 name: alpha-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which D-Gal is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [IUPAC:] synonym: "Galalpha1-3GalNAcalpha-" RELATED [ChEBI:] synonym: "Gal-(alpha1,3)-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62634 name: alpha-N-acetylneuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "5-acetamido-3,5-dideoxy-Dglycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-6-O-(5-acetamido-3,5-dideoxy-Dglycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:] synonym: "Neu5Acalpha2-6GalNAcalpha-" RELATED [ChEBI:] synonym: "Neu5Ac-(alpha2,6)-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "C19H31N2O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62635 name: alpha-N-acetylneuraminyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) and a galactosyl group beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "Neu5Ac-(alpha2,6)-[Gal-(beta1,3)]-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "Galbeta1-3(Neu5Acalpha2-6)GalNAcalpha-" RELATED [ChEBI:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:62636 name: alpha-N-acetylneuraminyl-(2->6)-[alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which a sialic acid (Neu5Ac) group is linked alpha(2->6) and an alpha-Neu5Ac-(1->3)-Gal group is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "Neu5Acalpha2-3Galbeta1-3(Neu5Ac2-6)GalNAcalpha-" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "Neu5Ac2-6(Neu5Acalpha2-3Galbeta1-3)GalNAcalpha-" RELATED [ChEBI:] synonym: "Neu5Ac-(alpha2,6)-[Neu5Ac-(alpha2,3)-D-Gal-(beta1,3)]-alpha-D-GalNAc-(alpha1)" RELATED [ChEBI:] synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:17988798 "PubMed citation" xref: CiteXplore:11530204 "PubMed citation" is_a: CHEBI:21507 [Term] id: CHEBI:63159 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group def: "An N-acetyl-D-galactosaminyl group in which beta-D-Gal-(1->4)-beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-alpha-D-galactopyranosy" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-4GlcNAcbeta1-6GalNAcalpha-" RELATED [ChEBI:] synonym: "Gal-(beta1,4)-GlcNAc-(beta1,6)-GalNAc(alpha1)" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc-yl group" RELATED [ChEBI:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21507 [Term] id: CHEBI:24272 name: glucosaminyl group is_a: CHEBI:24399 [Term] id: CHEBI:21524 name: N-acetyl-D-glucosaminyl group def: "A glucosaminyl group having D-configuration and an N-acetyl substituent." [] synonym: "2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24272 [Term] id: CHEBI:18914 name: beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12355 alt_id: CHEBI:527 def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine." [] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-beta-D-galactosyl-(alpha-1,4-l-fucosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" RELATED [IUPAC:] synonym: "1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04850 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:18915 name: beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12354 alt_id: CHEBI:57645 alt_id: CHEBI:529 def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04656 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:17995 name: beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl group alt_id: CHEBI:18939 alt_id: CHEBI:544 alt_id: CHEBI:11170 def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine." [] synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl(1->3)]-N-acetyl-D-glucosaminyl" RELATED [ChEBI:] synonym: "1,4-beta-D-galactopyranosyl-(alpha-1,3-L-fucopyranosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "(1->4)-beta-D-galactosyl-[alpha-(1->3)-L-fucosyl]-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01311 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:17571 name: beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group alt_id: CHEBI:18940 alt_id: CHEBI:22787 alt_id: CHEBI:10388 alt_id: CHEBI:11171 alt_id: CHEBI:22779 alt_id: CHEBI:545 alt_id: CHEBI:12369 def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine." [] synonym: "1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "(1->4)-beta-D-galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04657 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:12357 name: beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl group def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl" RELATED [ChEBI:] synonym: "beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00694 "KEGG COMPOUND" is_a: CHEBI:17571 [Term] id: CHEBI:17785 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12312 alt_id: CHEBI:60181 alt_id: CHEBI:22376 alt_id: CHEBI:10237 alt_id: CHEBI:22381 def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine." [] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "Gal(alpha1->3)-Gal(beta1->4)-GlcNAc-R" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNHAc-R" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNHAc-R" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: CiteXplore:19501971 "PubMed citation" xref: CiteXplore:11855872 "PubMed citation" xref: KEGG COMPOUND:C04855 "KEGG COMPOUND" relationship: has_role CHEBI:53000 is_a: CHEBI:21524 [Term] id: CHEBI:21580 name: N-acetyl-beta-D-glucosaminyl-1,2-(N-acetyl-beta-D-glucosaminyl-1,6)-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21581 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl,1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21582 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-(N-acetyl-beta-D-glucosaminyl-1,4)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21583 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-mannopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:16059 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12549 alt_id: CHEBI:21588 alt_id: CHEBI:57624 alt_id: CHEBI:7175 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04890 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:16198 name: N-acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:21593 alt_id: CHEBI:12551 alt_id: CHEBI:57675 alt_id: CHEBI:7180 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04891 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:55471 name: N-acetyl-beta-D-glucosaminyl group def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment." [] synonym: "N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-R" RELATED [UniProt:] synonym: "C8H14NO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:55439 name: N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment and an N-acetyl-beta-D-galactosaminyl residue attached at the 4-position via a beta-linkage." [] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-R" RELATED [UniProt:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:55471 [Term] id: CHEBI:12308 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl group def: "An N-acetyl-beta-D-glucosaminyl group having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranossyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl groups" RELATED [ChEBI:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] is_a: CHEBI:55471 [Term] id: CHEBI:60104 name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" [] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 relationship: is_conjugate_acid_of CHEBI:60105 [Term] id: CHEBI:60105 name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl(1-) group def: "The conjugate base of the alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl anion" RELATED [ChEBI:] synonym: "C25H40N2O18" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:21524 relationship: is_conjugate_base_of CHEBI:60104 is_a: CHEBI:64775 [Term] id: CHEBI:59031 name: 3-O-\{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl\}-2,6-bis-O-\{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl\}-beta-D-Man-(1->4) -beta-D-GlcNAc-(1->4)-3-O-[(1S)-2-hydroxy-1-\{[(2S)-1-hydroxypropan-2-yl]oxy\}ethyl]-D-GlcNAc-yl group def: "Trisaccharide moiety resulting from periodate treatment of the N-glycan phytohemaglutinin(PHA). In the structure, the asterisk represents the point of attachment to an asparagine residue in the protein part of the originating glycoprotein." [] synonym: "N-glycan from PHA" RELATED [ChEBI:] synonym: "3-O-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-2,6-bis-O-{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-3-O-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}ethyl]-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PI-treated PHA N-glycan" RELATED [ChEBI:] synonym: "N-glycan from phytohemagglutinin" RELATED [ChEBI:] synonym: "periodate-treated PHA N-glycan" RELATED [ChEBI:] synonym: "C42H77N2O30" RELATED FORMULA [ChEBI:] xref: CiteXplore:19285013 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:24272 [Term] id: CHEBI:59172 name: alpha-Gal epitope def: "A trisaccharide antigen comprising one N-glucosamine and two galactose residues, linked as shown; found in all animals apart from Old World primates and humans. The main xenoantigen hampering the success of clinical xenotransplantation." [] synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "alpha-D-Gal(1->3)-beta-D-Gal(1->4)-D-GlcNAc-yl group" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp-NAc-yl group" RELATED [ChEBI:] synonym: "alpha-galactosyl epitope" RELATED [ChEBI:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: CiteXplore:14687940 "PubMed citation" xref: CiteXplore:16266320 "PubMed citation" is_a: CHEBI:24272 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62100 name: alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-yl group def: "A glucosaminyl group derived from alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "DF-LDN-DF group" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:] synonym: "Fucalpha1-2Fucalpha1-3GalNAcbeta1-4(Fucalpha1-2Fucalpha1-3)GlcNAcbeta1-" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-yl group" RELATED [ChEBI:] synonym: "C40H67N2O26" RELATED FORMULA [ChEBI:] xref: CiteXplore:19545571 "PubMed citation" is_a: CHEBI:24272 [Term] id: CHEBI:62102 name: alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-yl group def: "A glucosaminyl group derived from alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc." [] synonym: "F-LDN-F group" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-yl group" RELATED [ChEBI:] synonym: "Fucalpha1-3GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:] synonym: "C28H47N2O18" RELATED FORMULA [ChEBI:] xref: CiteXplore:19545571 "PubMed citation" is_a: CHEBI:24272 [Term] id: CHEBI:62189 name: alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-yl group def: "A glucosaminyl group derived from alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc." [] synonym: "Fuc(alpha1-3)GalNAc(beta1-4)GlcNAc(beta1-)" RELATED [ChEBI:] synonym: "alpha-L-fucoopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-yl group" RELATED [ChEBI:] synonym: "F-LDN group" RELATED [ChEBI:] synonym: "C22H37N2O14" RELATED FORMULA [ChEBI:] xref: CiteXplore:18507884 "PubMed citation" is_a: CHEBI:24272 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62190 name: beta-D-GalNAc-(1->4)-beta-D-GlcNAc-yl group def: "A glucosaminyl group derived from beta-D-GalNAc-(1->4)-beta-D-GlcNAc." [] synonym: "-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "LDN group" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:] synonym: "GalNAc(beta1-4)GlcNAc(beta1-)" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-yl group" RELATED [ChEBI:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:18507884 "PubMed citation" is_a: CHEBI:24272 relationship: has_role CHEBI:53000 [Term] id: CHEBI:24770 name: iduronosyl group is_a: CHEBI:24403 [Term] id: CHEBI:24845 name: 5'-inosinyl group synonym: "inosinyl group" RELATED [ChEBI:] synonym: "5'-inosinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:25171 name: mannosyl groups def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a mannose and, by extension, of a lower oligosaccharide having mannose at the reducing end." [] synonym: "mannosyl group" RELATED [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:18638 name: (N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group" EXACT [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:22406 name: alpha-D-mannosyl-1,3-(r1)-beta-D-mannosyl group is_a: CHEBI:25171 [Term] id: CHEBI:25170 name: mannosyl group is_a: CHEBI:25171 [Term] id: CHEBI:30689 name: alpha-mannosyl group synonym: "alpha-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-mannosyl" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:25170 [Term] id: CHEBI:12384 name: beta-D-mannosyl group def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-mannose." [] synonym: "beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04942 "KEGG COMPOUND" is_a: CHEBI:25170 [Term] id: CHEBI:32618 name: N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannosyl group alt_id: CHEBI:11716 alt_id: CHEBI:21584 alt_id: CHEBI:7171 alt_id: CHEBI:11715 def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" RELATED [KEGG COMPOUND:] synonym: "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04880 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:32890 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl group alt_id: CHEBI:7172 alt_id: CHEBI:21585 def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannose." [] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04937 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:21589 name: N-acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:32601 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl group alt_id: CHEBI:11456 alt_id: CHEBI:21591 alt_id: CHEBI:7178 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04906 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:32602 name: 2,4,6-tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl group alt_id: CHEBI:11434 alt_id: CHEBI:7179 alt_id: CHEBI:21592 def: "A group obtained by removing the hydroxy group from the hemiacetal function of 2,4,6-tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04934 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:32591 name: alpha-D-mannosyl-(1->3)-beta-D-mannosyl group alt_id: CHEBI:11731 def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->3)-beta-D-mannose." [] synonym: "3-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-1,3-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "3-(alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:59576 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group def: "A (1->2)-beta-linked trimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." [] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "(1->2)-beta-linked mannose trisaccharide" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "C18H31O15" RELATED FORMULA [ChEBI:] xref: CiteXplore:16122263 "PubMed citation" is_a: CHEBI:25171 [Term] id: CHEBI:59577 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group def: "A (1->2)-beta-linked dimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." [] synonym: "beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(1->2)-beta-linked mannose disaccharide" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:12193 name: alpha-D-mannosyl-(1->6)-beta-D-mannosyl group def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->6)-beta-D-mannose." [] synonym: "6-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:] synonym: "6-(alpha-D-Mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C15543 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:11936 name: N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-mannosyl group def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "4-(N-acetyl-beta-D-glucosaminyl)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C15544 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:22407 name: alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl group alt_id: CHEBI:10264 def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannose." [] synonym: "alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04914 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:11714 name: 3-(2,4-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl group alt_id: CHEBI:7176 def: "A group obtained by removing the hydroxy group from the hemiacetal function of 3-(2,4-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1D2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1D4)]-alpha-D-mannopyranosyl-(1D3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H47N2O20" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:17651 name: 6-(2,6-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl group alt_id: CHEBI:12186 alt_id: CHEBI:2157 def: "A group obtained by removing the hydroxy group from the hemiacetal function of 6-(2,6-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C28H47N2O20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C05159 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:17182 name: N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl group alt_id: CHEBI:12187 alt_id: CHEBI:2158 alt_id: CHEBI:12188 def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannose." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 2)-alpha-D-mannopyranosyl-(1-> 6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04944 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:62147 name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group def: "A mannosyl group derived from (1->2)-beta-D-mannotetraose." [] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "C24H41O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:11700318 "PubMed citation" is_a: CHEBI:25171 [Term] id: CHEBI:62151 name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group def: "A mannosyl group derived from (1->2)-beta-D-mannopentaose." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "C30H51O25" RELATED FORMULA [ChEBI:] xref: CiteXplore:11700318 "PubMed citation" is_a: CHEBI:25171 [Term] id: CHEBI:62153 name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group def: "A mannosyl group derived from (1->2)-beta-D-mannohexaose." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H61O30" RELATED FORMULA [ChEBI:] xref: CiteXplore:11700318 "PubMed citation" is_a: CHEBI:25171 [Term] id: CHEBI:25509 name: neuraminosyl group is_a: CHEBI:24403 [Term] id: CHEBI:25510 name: neuraminoyl group synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carbonyl" RELATED [IUPAC:] synonym: "neuraminoyl" RELATED [ChEBI:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:26566 name: ribosyl groups is_a: CHEBI:24403 [Term] id: CHEBI:22259 name: adenosinediphosphoribosyl group synonym: "ADPribosyl" RELATED [ChEBI:] synonym: "C15H22N5O13P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 [Term] id: CHEBI:26565 name: ribosyl group synonym: "ribosyl" RELATED [ChEBI:] synonym: "ribofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 [Term] id: CHEBI:30720 name: 2-deoxyribosyl group synonym: "2-deoxypentofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxyribosyl" RELATED [ChEBI:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 [Term] id: CHEBI:26668 name: sialosyl group def: "A glycosyl group derived by removal of the exomeric hydroxy group from any of the sialic acids." [] is_a: CHEBI:24403 [Term] id: CHEBI:59391 name: L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl group def: "A diglycosyl group consisting of two L-glycero-alpha-D-manno-heptopyranosyl residues joined by a (1->7)-linkage." [] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl group" RELATED [ChEBI:] synonym: "7-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O12" RELATED FORMULA [ChEBI:] xref: CiteXplore:1383323 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:59574 name: 2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl group def: "A glycosyl group corresponding to the oligosaccharide portion of glycoprotein BclA." [] synonym: "BclA oligosacharide" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl" RELATED [IUPAC:] synonym: "2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group" RELATED [ChEBI:] synonym: "C24H42NO13" RELATED FORMULA [ChEBI:] xref: CiteXplore:17133642 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:59595 name: arabinofuranosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of an arabinofuranose and, by extension, of a lower oligosaccharide having arabinofuranose at the reducing end." [] synonym: "arabinofuranosyl groups" RELATED [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:59592 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group def: "A hexaarabinofuranosyl group corresponding to part of the arabinogalactan portion of the lipoarabinomannan from Mycobacterium tuberculosis." [] synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl" RELATED [ChEBI:] synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl group" RELATED [ChEBI:] synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl group" RELATED [ChEBI:] synonym: "beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group" RELATED [ChEBI:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:] synonym: "hexa-Araf" RELATED [ChEBI:] synonym: "C30H49O24" RELATED FORMULA [ChEBI:] xref: CiteXplore:12368438 "PubMed citation" is_a: CHEBI:59595 relationship: has_role CHEBI:53000 relationship: is_substituent_group_from CHEBI:59942 [Term] id: CHEBI:61264 name: pectic arabinan def: "Arabinofuranosyl groups which are arabinan side chains of pectin composed of alpha-(1->5)-linked Araf residues, and which can be further branched by alpha-L-Araf units at O-2 and/or O-3." [] xref: SUBMITTER:17383990 "PubMed citation" is_a: CHEBI:59595 [Term] id: CHEBI:59596 name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo(1->3)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of three 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." [] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo(1->3)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "C21H34N3O12" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:59597 name: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." [] synonym: "alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:59598 name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues joined by alpha-(1->2)-linkages; corresponds to part of the A and M antigens from Brucella species." [] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:62155 name: beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl group def: "A glycosyl group derived from beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranose" [] synonym: "beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C18H31O13S2" RELATED FORMULA [ChEBI:] xref: CiteXplore:11700318 "PubMed citation" is_a: CHEBI:24403 [Term] id: CHEBI:62688 name: fucosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of an fucose (6-deoxygalactose) and, by extension, of a lower oligosaccharide having fucose at the reducing end." [] synonym: "fucosyl groups" RELATED [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:62687 name: N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-fucosyl group def: "A fucosyl group in which D-GlcNAc is linked beta(1->3) to an L-fucose group which has alpha-configuration at its anomeric centre." [] synonym: "GalNAcbeta1-3Fucalpha-" RELATED [ChEBI:] synonym: "GalNAc-(beta1,3)-Fuc-(alpha1)" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-galactopyranosyl" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO9" RELATED FORMULA [ChEBI:] is_a: CHEBI:62688 [Term] id: CHEBI:62689 name: beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl group def: "A fucosyl group in which a beta-D-Gal-(1->4)-D-GlcNAc unit is linked beta(1->3) to an L-fucose group which has alpha-configuration at its anomeric centre." [] synonym: "Galbeta1-4GalNAcbeta1-3Fucalpha-" RELATED [ChEBI:] synonym: "Gal-(beta1,4)-GalNAc-(beta1,3)-Fuc-(alpha1)" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] is_a: CHEBI:62688 [Term] id: CHEBI:62691 name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl group def: "A fucosyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->3) to a beta-D-Gal-(1->4)-D-GlcNAc unit which is itself linked beta(1->3) to an L-fucose group which has alpha-configuration at its anomeric centre." [] synonym: "Neu5Ac(alpha2,3)Gal(beta1,4)GlcNAc(beta1,3)Fuc(alpha1)" RELATED [ChEBI:] synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Fucalpha-" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H51N2O22" RELATED FORMULA [ChEBI:] is_a: CHEBI:62688 [Term] id: CHEBI:63760 name: alpha-L-fucosyl group def: "The fucosyl group of alpha-L configuration." [] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:21478158 "PubMed citation" is_a: CHEBI:62688 [Term] id: CHEBI:63488 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group def: "A branched heptasaccharide glycosyl group consisisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H83N4O35" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63492 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group def: "A branched octasaccharide glycosyl group consisisting of one galactosyl residue, three D-mannosyl residues and four N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H93N4O40" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63494 name: beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched nonasaccharide glycosyl group consisisting of one galactosyl residue, three D-mannosyl residues and five N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H106N5O45" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63495 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched decasaccharide glycosyl group consisisting of two galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H116N5O50" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63499 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched undecasaccharide glycosyl group consisisting of three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H113N4O50" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63500 name: alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched dodecasaccharide glycosyl group consisisting of one sialyl residue, three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C79H130N5O58" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63501 name: alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc (1->6)]-beta-D-GlcNAc-yl group def: "A branched tridecasaccharide glycosyl group consisisting of one fucosyl residue, one sialyl residue, three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H140N5O62" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63502 name: beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A disaccharide glycosyl group consisting of a D-galactosyl group linked 1->4 to a D-xylosyl group." [] synonym: "4-O-beta-D-galactopyranosyl-beta-D-xylopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63503 name: beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear trisaccharide glycosyl group consisting of two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29O14" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63505 name: beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear tetrasaccharide glycosyl group consisting of one galacturonic acid resiue and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H37O20" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63506 name: beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear pentasaccharide glycosyl group consisting of one N-acetylgalactosamine residue, one galacturonic acid residue, one fucosyl residue and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50NO25" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63509 name: beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear hexasaccharide glycosyl group consisting of one N-acetylgalactosamine residue, two glucuronic acid residues and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H58NO31" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63511 name: beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues, two glucuronic acid residues and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O36" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63512 name: beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc6S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 6-position), two glucuronic acid residues and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O39S" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63513 name: beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 4-position), two glucuronic acid residues and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O39S" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63515 name: beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4,6S2-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is disulfated at the 4-and 6-positions), two glucuronic acid residues and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4,6-di--O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O42S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63516 name: beta-D-GalNAc-(1->4)-beta-D-IdoA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 4-position), one iduronic acid residue, one glucuronic acid residue and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(beta-D-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O39S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@@H]6O)C(O)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63517 name: beta-D-GalNAc-(1->4)-beta-D-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 4-position), one iduronic acid residue sulfated at the 2-position, one glucuronic acid residue and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-(2-O-sulfo-beta-D-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O42S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63519 name: beta-D-GalNAc4S-(1->4)-beta-D-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (both sulfated at the 4-position), one iduronic acid residue sulfated at the 2-position, one glucuronic acid residue and two galactosyl residues linked to a xylosyl residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(2-O-sulfo-beta-D-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O45S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63520 name: alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched tridecasaccharide glycosyl group consisisting of one sialyl residue, three galactosyl residues (one of which is sulfated at position 6), three D-mannosyl residues and five N-acetylglucosamine residues, of which one is sulfated at position 6 and another is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H140N5O68S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63522 name: alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl group def: "A branched tridecasaccharide glycosyl group consisisting of one sialyl residue, three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, of which one is sulfated at position 6 and another is at the reducing end and commonly bonded to an amino acid residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C85H140N5O65S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]3CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63645 name: alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear pentasaccharide glycosyl group consisisting of one N-acetylglucosamine residue, one glucuronic acid residue and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50NO25" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63646 name: beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear hexasaccharide glycosyl group consisisting of one N-acetylglucosamine residue, two glucuronic acid residues and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H58NO31" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63648 name: alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisisting of two N-acetylglucosamine residues, two glucuronic acid residues and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl [Click on the icon to display the ASCII name]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H71N2O36" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63649 name: beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two N-acetylglucosamine residues, three glucuronic acid residues and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H79N2O42" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63651 name: beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcN-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two glucosamine residues, one of which is N-acetylated, three glucuronic acid residues and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H77N2O41" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63652 name: beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of three glucuronic acid residues, two glucosamine residues, both sulfated on nitrogen, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O46S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63653 name: beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-IdoA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two glucuronic acid residues, two glucosamine residues, both sulfated on nitrogen, one idouronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O46S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63654 name: beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two glucuronic acid residues, two glucosamine residues, both sulfated on nitrogen, one idouronic acid residue sulfated on O-2, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O49S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63657 name: beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two glucuronic acid residues, one iduronic acid residue sulfated on O-2, two glucosamine residues, both sulfated on nitrogen and with one also sulfated at O-3, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-(glucopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O52S4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63661 name: beta-D-IdoA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two iduronic acid residues, one of which is sulfated on O-2, two glucosamine residues, both sulfated on nitrogen and with one also sulfated at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O52S4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63666 name: beta-D-IdoA-(1->4)-alpha-D-GlcNS6S-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two iduronic acid residues, one of which is sulfated on O-2, two glucosamine residues, both sulfated on nitrogen and with one also sulfated at O-3 and the other sulfated at O-6, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O55S5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63669 name: beta-D-IdoA-(1->4)-alpha-D-GlcNS3,6S2-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear octasaccharide glycosyl group consisisting of two iduronic acid residues, one of which is sulfated on O-2, two glucosamine residues, both sulfated on nitrogen and at O-6 and with one also sulfated at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-idopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75N2O58S6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63759 name: xylosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a xylose and, by extension, of a lower oligosaccharide having xylose at the reducing end." [] synonym: "xylosyl groups" RELATED [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63758 name: beta-D-xylosyl group synonym: "C5H9O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:21478158 "PubMed citation" is_a: CHEBI:63759 relationship: is_substituent_group_from CHEBI:28161 [Term] id: CHEBI:63805 name: alpha-D-GlcNS6S-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisisting of one iduronic acid residue sulfated on O-2, two glucosamine residues, both sulfated on nitrogen and with one also sulfated at O-3 and the other sulfated at O-6, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H67N2O49S5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63806 name: alpha-D-GlcN-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisisting of one iduronic acid residue sulfated on O-2, two glucosamine residues, one of which is sulfated on nitrogen and at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-deoxy-2-amino-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-amino-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H67N2O43S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63807 name: alpha-D-GlcNAc-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear heptasaccharide glycosyl group consisisting of one iduronic acid residue sulfated on O-2, two glucosamine residues, of which one is N-acetylated and the other is sulfated on nitrogen and at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-deoxy-2-acetamido-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-acetamido-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H69N2O44S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63808 name: beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear hexasaccharide glycosyl group consisisting of one iduronic acid residue sulfated on O-2, one glucosamine residue sulfated on nitrogen and at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-O-sulfo-beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-sulfo-beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56NO39S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63809 name: beta-D-IdoA-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear hexasaccharide glycosyl group consisisting of one iduronic acid residue, one glucosamine residue sulfated on nitrogen and at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "beta-D-idopyranuronosyl-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-(idopyranosyluronic acid)-(1->4)-2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56NO36S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63810 name: alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear pentasaccharide glycosyl group consisisting of one glucosamine residue sulfated on nitrogen and at O-3, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48NO30S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:63811 name: alpha-D-GlcN-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group def: "A linear pentasaccharide glycosyl group consisisting of one glucosamine residue, one glucuronic acid residue, and two galactose residues linked to a xylosyl residue at the reducing end and which is commonly bonded to an amino acid residue." [] synonym: "2-deoxy-2-amino-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-amino-alpha-D-glucopyranosyl-(1->4)-beta-D-(glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48NO24" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:64989 name: 4-deoxy-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group def: "A glycosyl group derived from a beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group by removal of the hydroxy function at C-4 of the residue at the non-reducing end." [] synonym: "4-deoxy-beta-D-lyxo-hexopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "4-deoxy-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C18H31O14" RELATED FORMULA [ChEBI:] xref: CiteXplore:22493450 "PubMed citation" is_a: CHEBI:24403 relationship: is_substituent_group_from CHEBI:65014 [Term] id: CHEBI:64990 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranosyl group def: "A glycosyl group derived from a beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group by removal of the hydroxy function at C-4 of the residue at the reducing end." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-lyxo-hexopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-4-deoxy-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-4-deoxy-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C18H31O14" RELATED FORMULA [ChEBI:] xref: CiteXplore:22493450 "PubMed citation" is_a: CHEBI:24403 relationship: is_substituent_group_from CHEBI:65020 [Term] id: CHEBI:33285 name: heteroorganic entity def: "A heteroorganic entity is an organic molecular entity in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." [] synonym: "heteroorganic entities" RELATED [ChEBI:] synonym: "organoelement compounds" RELATED [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:25710 name: organophosphorus compound def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] synonym: "organophosphorus compound" EXACT [ChEBI:] synonym: "organophosphorus compounds" RELATED [ChEBI:] is_a: CHEBI:26082 is_a: CHEBI:33285 [Term] id: CHEBI:25716 name: organothiophosphorus compound def: "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond." [] synonym: "organothiophosphorus compounds" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:25710 [Term] id: CHEBI:39093 name: organophosphorus pesticide synonym: "organophosphorus pesticides" RELATED [ChEBI:] is_a: CHEBI:25710 relationship: has_role CHEBI:25944 [Term] id: CHEBI:25711 name: organophosphorus insecticide synonym: "organophosphorus insecticides" RELATED [ChEBI:] relationship: has_role CHEBI:24852 is_a: CHEBI:39093 [Term] id: CHEBI:25708 name: organophosphate insecticide synonym: "organophosphate insecticides" RELATED [ChEBI:] is_a: CHEBI:25711 [Term] id: CHEBI:25715 name: organothiophosphate insecticide synonym: "organothiophosphate insecticides" RELATED [ChEBI:] synonym: "organophosphorothioate insecticide" RELATED [ChEBI:] is_a: CHEBI:25711 [Term] id: CHEBI:28055 name: Aminoparathion alt_id: CHEBI:2657 alt_id: CHEBI:22518 is_a: CHEBI:25715 [Term] id: CHEBI:39092 name: organophosphorus nematicide synonym: "organophosphorus nematicides" RELATED [ChEBI:] is_a: CHEBI:39093 relationship: has_role CHEBI:25491 [Term] id: CHEBI:39094 name: organophosphate nematicide synonym: "organophosphate nematicides" RELATED [ChEBI:] is_a: CHEBI:39092 [Term] id: CHEBI:24532 name: organic heterocyclic compound def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] synonym: "organic heterocyclic compounds" RELATED [ChEBI:] synonym: "organic heterocycle" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:5686 is_a: CHEBI:33832 [Term] id: CHEBI:25693 name: organic heteromonocyclic compound synonym: "organic heteromonocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:33670 [Term] id: CHEBI:22681 name: aziridines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:51320 name: vinylaziridines def: "Vinylaziridine and its substitution derivatives." [] synonym: "ethenylaziridines" RELATED [ChEBI:] is_a: CHEBI:22681 [Term] id: CHEBI:51319 name: vinylaziridine synonym: "ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51320 [Term] id: CHEBI:51318 name: 2-vinylaziridine def: "A vinylaziridine that consists of aziridine having a single vinyl group located at position 2." [] synonym: "2-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C=CC1CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SQRSDAJKJORZLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1098473 "Beilstein Registry Number" xref: Reaxys:1098473 "Reaxys Registry Number" is_a: CHEBI:51319 is_a: CHEBI:51322 [Term] id: CHEBI:51317 name: 1-vinylaziridine def: "A vinylaziridine that consists of aziridine having a single vinyl group located at position 1." [] synonym: "N-Vinylethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "1-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Vinylaziridine" RELATED [ChemIDplus:] synonym: "N-Vinylethyleneimine" RELATED [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C=CN1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZNJDNKFUXILTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5628-99-9 "CAS Registry Number" xref: Beilstein:6473885 "Beilstein Registry Number" xref: ChemIDplus:5628-99-9 "CAS Registry Number" xref: Reaxys:6473885 "Reaxys Registry Number" is_a: CHEBI:51319 is_a: CHEBI:51321 [Term] id: CHEBI:51321 name: 1-vinylaziridines def: "1-vinylaziridine and its substitution derivatives." [] synonym: "N-vinylaziridines" RELATED [ChEBI:] is_a: CHEBI:51320 [Term] id: CHEBI:51322 name: 2-vinylaziridines def: "2-vinylaziridine and its substitution derivatives." [] is_a: CHEBI:51320 [Term] id: CHEBI:23677 name: diazole def: "Either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] synonym: "diazoles" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:24780 name: imidazoles def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." [] is_a: CHEBI:23677 [Term] id: CHEBI:20432 name: imidazolone synonym: "imidazolones" RELATED [ChEBI:] is_a: CHEBI:24780 [Term] id: CHEBI:27850 name: 4-oxo-4,5-dihydroimidazole-5-acetic acid alt_id: CHEBI:20429 alt_id: CHEBI:1885 def: "An imidazolone that has formula C5H6N2O3." [] synonym: "(4-oxo-4,5-dihydro-1H-imidazol-5-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazolone-5-acetate" RELATED [ChEBI:] synonym: "4-imidazoleacetate" RELATED [ChEBI:] synonym: "Imidazolone acetate" RELATED [KEGG COMPOUND:] synonym: "4-Imidazolone-5-acetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HSZJBFGOEAJYFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05133 "KEGG COMPOUND" is_a: CHEBI:20432 [Term] id: CHEBI:24781 name: imidazolinone is_a: CHEBI:38101 is_a: CHEBI:20432 [Term] id: CHEBI:51022 name: 1,3-dihydro-2H-imidazol-2-one def: "An imidazolinone that has formula C3H4N2O." [] synonym: "1,3-dihydro-2H-imidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazolin-2-one" RELATED [ChemIDplus:] synonym: "C3H4N2O" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]cc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=AICIYIDUYNFPRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5918-93-4 "CAS Registry Number" xref: Beilstein:105774 "Beilstein Registry Number" is_a: CHEBI:24781 [Term] id: CHEBI:51023 name: 1,5-dihydro-4H-imidazol-4-one def: "An imidazolinone that has formula C3H4N2O." [] synonym: "1,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2O" RELATED FORMULA [ChEBI:] synonym: "O=C1CNC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4954911 "Beilstein Registry Number" is_a: CHEBI:24781 [Term] id: CHEBI:28470 name: 3,5-dihydro-4H-imidazol-4-one alt_id: CHEBI:2083 alt_id: CHEBI:20428 alt_id: CHEBI:1884 def: "An imidazolinone that has formula C3H4N2O." [] synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:] synonym: "Imidazolone" RELATED [KEGG COMPOUND:] synonym: "3,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:] synonym: "C3H4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CN=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105893 "Beilstein Registry Number" xref: KEGG COMPOUND:C06195 "KEGG COMPOUND" is_a: CHEBI:24781 [Term] id: CHEBI:22512 name: aminoimidazole synonym: "aminoimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 [Term] id: CHEBI:16607 name: 4-aminoimidazole alt_id: CHEBI:11963 alt_id: CHEBI:20543 alt_id: CHEBI:1788 alt_id: CHEBI:2033 def: "An aminoimidazole that has formula C3H5N3." [] synonym: "1H-imidazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminoimidazole" EXACT [KEGG COMPOUND:] synonym: "5-Aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "C3H5N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05239 "KEGG COMPOUND" xref: KEGG COMPOUND:4919-03-3 "CAS Registry Number" is_a: CHEBI:22512 [Term] id: CHEBI:28502 name: tolazoline alt_id: CHEBI:9614 alt_id: CHEBI:27018 def: "An imidazole that has formula C10H12N2." [] synonym: "2-benzyl-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzylimidazoline" RELATED [ChemIDplus:] synonym: "2-Benzyl-2-imidazoline" RELATED [ChemIDplus:] synonym: "2-Benzyl-4,5-imidazoline" RELATED [ChemIDplus:] synonym: "Tolazoline" EXACT [KEGG COMPOUND:] synonym: "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVZKJJQOZQXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:128757 "Beilstein Registry Number" xref: NIST Chemistry WebBook:59-98-3 "CAS Registry Number" xref: ChEMBL:143448 "ChEMBL COMPOUND" xref: ChemIDplus:59-98-3 "CAS Registry Number" xref: Wikipedia:Tolazoline "Wikipedia" xref: KEGG COMPOUND:C07147 "KEGG COMPOUND" xref: KEGG COMPOUND:59-98-3 "CAS Registry Number" relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 is_a: CHEBI:24780 [Term] id: CHEBI:3764 name: clotrimazole def: "An imidazole that has formula C22H17ClN2." [] synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "Mycelex (TN)" RELATED [KEGG DRUG:] synonym: "1-(o-Chlorotrityl)imidazole" RELATED [ChemIDplus:] synonym: "Lotrimin (TN)" RELATED [KEGG DRUG:] synonym: "Clotrimazole" EXACT [KEGG COMPOUND:] synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "Clotrimazole" EXACT [KEGG DRUG:] synonym: "C22H17ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:113494 "ChEMBL COMPOUND" xref: ChemIDplus:23593-75-1 "CAS Registry Number" xref: KEGG COMPOUND:23593-75-1 "CAS Registry Number" xref: Beilstein:622318 "Beilstein Registry Number" xref: Wikipedia:Clotrimazole "Wikipedia" xref: KEGG COMPOUND:C06922 "KEGG COMPOUND" xref: NIST Chemistry WebBook:23593-75-1 "CAS Registry Number" relationship: has_role CHEBI:24127 is_a: CHEBI:24780 is_a: CHEBI:36683 [Term] id: CHEBI:4754 name: econazole def: "An ether that has formula C18H15Cl3N2O." [] synonym: "Econazole" EXACT [KEGG COMPOUND:] synonym: "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "(+-)-Econazole" RELATED [ChemIDplus:] synonym: "C18H15Cl3N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:152874 "ChEMBL COMPOUND" xref: Wikipedia:Econazole "Wikipedia" xref: KEGG COMPOUND:C08068 "KEGG COMPOUND" xref: KEGG COMPOUND:27220-47-9 "CAS Registry Number" xref: ChemIDplus:27220-47-9 "CAS Registry Number" relationship: has_role CHEBI:35718 is_a: CHEBI:24780 is_a: CHEBI:25698 is_a: CHEBI:36683 [Term] id: CHEBI:6923 name: miconazole alt_id: CHEBI:108917 def: "An imidazole antifungal agent, commonly applied topically (to the skin) or mucus membranes to cure fungal infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes." [] synonym: "1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Monistat IV (TN)" RELATED [KEGG DRUG:] synonym: "Miconazole" EXACT [KEGG DRUG:] synonym: "Daktarin IV" RELATED [ChemIDplus:] synonym: "1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole" RELATED [ChEMBL:] synonym: "C18H14Cl4N2O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Miconazole "Wikipedia" xref: KEGG DRUG:D00416 "KEGG DRUG" xref: KEGG DRUG:22916-47-8 "CAS Registry Number" xref: ChemIDplus:22916-47-8 "CAS Registry Number" relationship: has_role CHEBI:35718 is_a: CHEBI:24780 is_a: CHEBI:25698 is_a: CHEBI:36683 [Term] id: CHEBI:38308 name: N-acylimidazole synonym: "N-acylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 [Term] id: CHEBI:27449 name: N-propanoylimidazole alt_id: CHEBI:21783 alt_id: CHEBI:7335 def: "An N-acylimidazole compound having propanoyl as the acyl group." [] synonym: "Propionylimidazolide" RELATED [ChemIDplus:] synonym: "1-(1H-imidazol-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Propionylimidazole" RELATED [ChemIDplus:] synonym: "1-(1-Oxopropyl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "N-Propanoylimidazole" EXACT [KEGG COMPOUND:] synonym: "N-Propionylimidazole" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDBUORNHWAZSNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:112458 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4122-52-5 "CAS Registry Number" xref: ChemIDplus:4122-52-5 "CAS Registry Number" xref: KEGG COMPOUND:4122-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C03007 "KEGG COMPOUND" is_a: CHEBI:38308 [Term] id: CHEBI:16984 name: N-acetylimidazole alt_id: CHEBI:7204 alt_id: CHEBI:12467 alt_id: CHEBI:21611 def: "A N-acylimidazole that has formula C5H6N2O." [] synonym: "1-Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-acetyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "N-Acetylimidazole" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VIHYIVKEECZGOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1115971 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2466-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C02560 "KEGG COMPOUND" xref: KEGG COMPOUND:2466-76-4 "CAS Registry Number" is_a: CHEBI:38308 [Term] id: CHEBI:2948 name: azathioprine def: "A thiopurine that has formula C9H7N7O2S." [] synonym: "Imuran (TN)" RELATED [KEGG DRUG:] synonym: "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine" RELATED [ChemIDplus:] synonym: "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine" RELATED [ChemIDplus:] synonym: "C9H7N7O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:446-86-6 "CAS Registry Number" xref: KEGG DRUG:446-86-6 "CAS Registry Number" xref: ChEMBL:531141 "ChEMBL COMPOUND" xref: Wikipedia:Azathioprine "Wikipedia" xref: KEGG DRUG:D00238 "KEGG DRUG" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 is_a: CHEBI:35666 is_a: CHEBI:35716 is_a: CHEBI:24780 [Term] id: CHEBI:46901 name: N-arylimidazole synonym: "N-arylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 [Term] id: CHEBI:39831 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine is_a: CHEBI:38298 is_a: CHEBI:46901 is_a: CHEBI:48535 [Term] id: CHEBI:39902 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine is_a: CHEBI:46901 is_a: CHEBI:38298 is_a: CHEBI:48535 [Term] id: CHEBI:45254 name: (1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy\}-1-benzofuran-2-yl)methanone is_a: CHEBI:38830 is_a: CHEBI:38198 is_a: CHEBI:24780 [Term] id: CHEBI:48117 name: 1-glycosylimidazole synonym: "1-glycosylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 is_a: CHEBI:21731 [Term] id: CHEBI:47895 name: 1-(2-deoxyribosyl)imidazole synonym: "1-(2-deoxyribosyl)imidazoles" RELATED [ChEBI:] is_a: CHEBI:48117 [Term] id: CHEBI:37293 name: 1-ribosylimidazole synonym: "1-ribosylimidazoles" RELATED [ChEBI:] is_a: CHEBI:48117 [Term] id: CHEBI:41471 name: (3S,8aR)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 is_a: CHEBI:24780 [Term] id: CHEBI:45452 name: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:24780 [Term] id: CHEBI:48552 name: medetomidine def: "An imidazole that has formula C13H16N2." [] synonym: "medetomidine" RELATED INN [ChemIDplus:] synonym: "medetomidinum" RELATED INN [ChemIDplus:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "medetomidina" RELATED INN [ChemIDplus:] synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChEBI:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Medetomidine "Wikipedia" xref: ChemIDplus:86347-14-0 "CAS Registry Number" xref: Patent:US4544664 "Patent" xref: Beilstein:4865231 "Beilstein Registry Number" xref: Patent:GB2101114 "Patent" xref: ChEMBL:221477 "ChEMBL COMPOUND" is_a: CHEBI:24780 [Term] id: CHEBI:4466 name: dexmedetomidine def: "A medetomidine that has formula C13H16N2." [] synonym: "dexmedetomidina" RELATED INN [ChemIDplus:] synonym: "dexmedetomidinum" RELATED INN [ChemIDplus:] synonym: "dexmedetomidine" RELATED INN [ChemIDplus:] synonym: "Dexmedetomidine" EXACT [KEGG COMPOUND:] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChemIDplus:] synonym: "MPV 1440" RELATED [IUPHAR:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5906875 "Beilstein Registry Number" xref: ChEMBL:144905 "ChEMBL COMPOUND" xref: Patent:US4910214 "Patent" xref: KEGG COMPOUND:C07450 "KEGG COMPOUND" xref: DrugBank:DB00633 "DrugBank" xref: Wikipedia:Dexmedetomidine "Wikipedia" xref: ChemIDplus:113775-47-6 "CAS Registry Number" xref: KEGG COMPOUND:113775-47-6 "CAS Registry Number" xref: Patent:GB2206880 "Patent" xref: KEGG DRUG:D00514 "KEGG DRUG" relationship: has_role CHEBI:35569 is_a: CHEBI:48552 relationship: is_enantiomer_of CHEBI:48555 [Term] id: CHEBI:48555 name: levomedetomidine def: "A medetomidine that has formula C13H16N2." [] synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-LLVKDONJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5906876 "Beilstein Registry Number" is_a: CHEBI:48552 relationship: is_enantiomer_of CHEBI:4466 [Term] id: CHEBI:48587 name: piperidinylimidazole synonym: "piperidinylimidazoles" RELATED [ChEBI:] is_a: CHEBI:48585 is_a: CHEBI:24780 [Term] id: CHEBI:47188 name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:48587 [Term] id: CHEBI:47175 name: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:38338 is_a: CHEBI:48587 [Term] id: CHEBI:39490 name: 4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl\}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:48587 is_a: CHEBI:48588 [Term] id: CHEBI:45508 name: 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:48587 is_a: CHEBI:48588 [Term] id: CHEBI:11041 name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid def: "An imidazole that has formula C6H8N2O3." [] synonym: "3-[(5S)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC[C@@H]1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEXMLHKQVUFYME-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24780 relationship: is_conjugate_acid_of CHEBI:57255 [Term] id: CHEBI:46557 name: zoledronic acid def: "An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position." [] synonym: "ZOLEDRONIC ACID" EXACT [PDBeChem:] synonym: "zoledronic acid" RELATED INN [ChemIDplus:] synonym: "(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid" RELATED [ChemIDplus:] synonym: "Reclast" RELATED BRAND_NAME [DrugBank:] synonym: "(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid" RELATED [ChemIDplus:] synonym: "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "ZOL" RELATED [DrugBank:] synonym: "C5H10N2O7P2" RELATED FORMULA [ChEBI:] synonym: "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4939130 "Patent" xref: Gmelin:2609374 "Gmelin Registry Number" xref: KEGG DRUG:D08689 "KEGG DRUG" xref: ChEMBL:183838 "ChEMBL COMPOUND" xref: DrugBank:DB00399 "DrugBank" xref: Beilstein:9205049 "Beilstein Registry Number" xref: KEGG DRUG:118072-93-8 "CAS Registry Number" xref: DrugBank:118072-93-8 "CAS Registry Number" xref: PDBeChem:ZOL "PDBeChem" xref: ChemIDplus:118072-93-8 "CAS Registry Number" xref: Wikipedia:Zoledronic_Acid "Wikipedia" is_a: CHEBI:24780 is_a: CHEBI:26069 relationship: has_role CHEBI:50646 [Term] id: CHEBI:5862 name: idazoxan def: "A benzodioxine that has formula C11H12N2O2." [] synonym: "idazoxan" RELATED INN [ChemIDplus:] synonym: "2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "idazoxano" RELATED INN [ChemIDplus:] synonym: "idazoxanum" RELATED INN [ChemIDplus:] synonym: "idazoxane" RELATED INN [ChemIDplus:] synonym: "Idazoxan" EXACT [KEGG COMPOUND:] synonym: "4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C(N1)C1COc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:79944-58-4 "CAS Registry Number" xref: Patent:US2979511 "Patent" xref: ChEMBL:106784 "ChEMBL COMPOUND" xref: ChemIDplus:79944-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C10968 "KEGG COMPOUND" xref: Beilstein:4187224 "Beilstein Registry Number" relationship: has_role CHEBI:37890 is_a: CHEBI:24780 is_a: CHEBI:36820 is_a: CHEBI:64096 [Term] id: CHEBI:51053 name: (S)-idazoxan def: "An idazoxan that has formula C11H12N2O2." [] synonym: "2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(COc2ccccc2O1)C1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8259138 "Beilstein Registry Number" is_a: CHEBI:5862 relationship: is_enantiomer_of CHEBI:51054 [Term] id: CHEBI:51054 name: (R)-idazoxan def: "An idazoxan that has formula C11H12N2O2." [] synonym: "2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COc2ccccc2O1)C1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:934688 "ChEMBL COMPOUND" is_a: CHEBI:5862 relationship: is_enantiomer_of CHEBI:51053 [Term] id: CHEBI:51368 name: lofexidine def: "An imidazole that has formula C11H12Cl2N2O." [] synonym: "lofexidine" RELATED INN [WHO MedNet:] synonym: "lofexidina" RELATED INN [WHO MedNet:] synonym: "2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "lofexidinum" RELATED INN [WHO MedNet:] synonym: "2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline" RELATED [ChemIDplus:] synonym: "lofexidine" RELATED INN [ChemIDplus:] synonym: "C11H12Cl2N2O" RELATED FORMULA [ChemIDplus:] synonym: "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE1935479 "Patent" xref: Beilstein:750704 "Beilstein Registry Number" xref: Patent:US3966757 "Patent" xref: ChEMBL:120130 "ChEMBL COMPOUND" xref: ChemIDplus:31036-80-3 "CAS Registry Number" xref: DrugBank:DB04948 "DrugBank" is_a: CHEBI:24780 relationship: has_role CHEBI:35569 [Term] id: CHEBI:52721 name: 2-chloroimidazole def: "An imidazole compound having a chloro substituent at the 2-position." [] synonym: "2-chloro-1H-imidazole" RELATED [ChEBI:] synonym: "C3H3ClN2" RELATED FORMULA [ChEBI:] synonym: "Clc1ncc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXSFKKWXMYPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:199415 "ChEMBL COMPOUND" xref: Gmelin:454299 "Gmelin Registry Number" xref: Beilstein:605750 "Beilstein Registry Number" is_a: CHEBI:24780 relationship: is_conjugate_base_of CHEBI:52719 [Term] id: CHEBI:53432 name: 1-benzyl-2-chloromethylimidazole def: "An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively." [] synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2" RELATED FORMULA [ChEBI:] synonym: "ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDIVGSUHQVOULM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:155430 "Beilstein Registry Number" is_a: CHEBI:24780 [Term] id: CHEBI:53420 name: poly(N-vinylimidazole) macromolecule def: "A macromolecule composed of repeating 1-ethylimidazole units." [] synonym: "poly(N-vinylimidazole)" RELATED [ChEBI:] synonym: "Poly(N-vinylimidazole)" RELATED [ChemIDplus:] synonym: "poly(1-ethenyl-1H-imidazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyvinylimidazole" RELATED [ChemIDplus:] synonym: "N-Vinylimidazole polymer" RELATED [ChemIDplus:] synonym: "poly[1-(1H-imidazol-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(vinylimidazole)" RELATED [ChemIDplus:] synonym: "PVIM" RELATED [SUBMITTER:] synonym: "1-Vinylimidazole homopolymer" RELATED [ChemIDplus:] synonym: "Poly(1-vinylimidazole)" RELATED [ChemIDplus:] synonym: "N-Vinylimidazole homopolymer" RELATED [ChemIDplus:] synonym: "(C5H6N2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25232-42-2 "CAS Registry Number" is_a: CHEBI:53242 is_a: CHEBI:24780 [Term] id: CHEBI:61641 name: poly(N-vinylimidazole) polymer def: "A poly(vinyl) polymer, composed of poly(N-vinylimidazole) macromolecules." [] synonym: "Polyvinylimidazole" RELATED [ChEBI:] synonym: "poly(N-vinylimidazole)" RELATED [ChEBI:] synonym: "N-Vinylimidazole homopolymer" RELATED [ChEBI:] synonym: "Poly(1-vinylimidazole)" RELATED [ChEBI:] synonym: "Poly(vinylimidazole)" RELATED [ChEBI:] synonym: "PVIM" RELATED [ChEBI:] synonym: "N-Vinylimidazole polymer" RELATED [ChEBI:] synonym: "1-Vinylimidazole homopolymer" RELATED [ChEBI:] synonym: "Poly(N-vinylimidazole)" RELATED [ChEBI:] is_a: CHEBI:61614 relationship: has_part CHEBI:53420 [Term] id: CHEBI:253342 name: alosetron def: "A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position." [] synonym: "alosetron" RELATED INN [KEGG DRUG:] synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one" RELATED [ChemIDplus:] synonym: "C17H18N4O" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP306323 "Patent" xref: ChemIDplus:122852-42-0 "CAS Registry Number" xref: DrugBank:DB00969 "DrugBank" xref: Wikipedia:Alosetron "Wikipedia" xref: KEGG DRUG:122852-42-0 "CAS Registry Number" xref: Patent:US5360800 "Patent" xref: KEGG DRUG:D07129 "KEGG DRUG" xref: DrugBank:122852-42-0 "CAS Registry Number" xref: Beilstein:7140558 "Beilstein Registry Number" is_a: CHEBI:48888 is_a: CHEBI:24780 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:50919 [Term] id: CHEBI:113454 name: 1-methyl-1H-imidazole def: "A 1H-imidazole having a methyl substituent at the N-1 position." [] synonym: "1-Methylimidazole" RELATED [ChemIDplus:] synonym: "1-methyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylimidazole" RELATED [ChemIDplus:] synonym: "C4H6N2" RELATED FORMULA [ChEBI:] synonym: "Cn1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:616-47-7 "CAS Registry Number" xref: NIST Chemistry WebBook:616-47-7 "CAS Registry Number" xref: Beilstein:105197 "Beilstein Registry Number" xref: Gmelin:2403 "Gmelin Registry Number" is_a: CHEBI:24780 [Term] id: CHEBI:7847 name: oxmetidine def: "A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist." [] synonym: "Oxmetidine" EXACT [KEGG COMPOUND:] synonym: "oxmetidinum" RELATED INN [ChemIDplus:] synonym: "oxmetidine" RELATED INN [ChemIDplus:] synonym: "oxmetidina" RELATED INN [ChemIDplus:] synonym: "5-(1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]pyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBDPHYVGACIPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11803 "KEGG COMPOUND" xref: Beilstein:1053269 "Beilstein Registry Number" xref: KEGG COMPOUND:72830-39-8 "CAS Registry Number" xref: ChemIDplus:72830-39-8 "CAS Registry Number" is_a: CHEBI:24780 is_a: CHEBI:38337 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:37961 [Term] id: CHEBI:3240 name: butoconazole alt_id: CHEBI:355508 def: "1H-Imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans." [] synonym: "butoconazole" RELATED INN [ChemIDplus:] synonym: "butoconazolum" RELATED INN [ChemIDplus:] synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Butoconazole" EXACT [KEGG COMPOUND:] synonym: "butoconazol" RELATED INN [ChemIDplus:] synonym: "1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole" RELATED [ChEMBL:] synonym: "C19H17Cl3N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Butoconazole "Wikipedia" xref: KEGG COMPOUND:C08065 "KEGG COMPOUND" xref: KEGG DRUG:D07598 "KEGG DRUG" xref: KEGG COMPOUND:64872-76-0 "CAS Registry Number" xref: Patent:US4078071 "Patent" xref: DrugBank:DB00639 "DrugBank" xref: ChemIDplus:64872-76-0 "CAS Registry Number" xref: Beilstein:627151 "Beilstein Registry Number" is_a: CHEBI:24780 relationship: has_role CHEBI:35718 is_a: CHEBI:35683 relationship: is_conjugate_base_of CHEBI:61263 [Term] id: CHEBI:59287 name: (R)-butaconazole def: "The (R)-enantiomer of butaconazole." [] synonym: "butoconazole" RELATED INN [ChEBI:] synonym: "butoconazolum" RELATED INN [ChEBI:] synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "butoconazol" RELATED INN [ChEBI:] synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00639 "DrugBank" xref: Beilstein:6374956 "Beilstein Registry Number" xref: ChEMBL:841834 "ChEMBL COMPOUND" is_a: CHEBI:3240 relationship: is_enantiomer_of CHEBI:59288 [Term] id: CHEBI:59288 name: (S)-butoconazole def: "The (S)-enantiomer of butoconazole." [] synonym: "butoconazole" RELATED INN [ChEBI:] synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "butoconazolum" RELATED INN [ChEBI:] synonym: "butoconazol" RELATED INN [ChEBI:] synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6374957 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3240 relationship: is_enantiomer_of CHEBI:59287 [Term] id: CHEBI:6541 name: losartan def: "A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position" [] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Losartan" EXACT [KEGG COMPOUND:] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol" RELATED [IUPAC:] synonym: "losartan" RELATED INN [ChemIDplus:] synonym: "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole" RELATED [IUPHAR:] synonym: "C22H23ClN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07072 "KEGG COMPOUND" xref: Wikipedia:Losartan "Wikipedia" xref: KEGG COMPOUND:114798-26-4 "CAS Registry Number" xref: DrugBank:DB00678 "DrugBank" xref: Patent:EP253310 "Patent" xref: Beilstein:4770867 "Beilstein Registry Number" xref: Patent:US5138069 "Patent" xref: CiteXplore:15703421 "PubMed citation" xref: Reaxys:4770867 "Reaxys Registry Number" xref: KEGG DRUG:D08146 "KEGG DRUG" xref: ChemIDplus:114798-26-4 "CAS Registry Number" xref: ChEMBL:508842 "ChEMBL COMPOUND" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 is_a: CHEBI:24780 relationship: has_role CHEBI:61016 relationship: has_role CHEBI:51451 [Term] id: CHEBI:63629 name: tizanidine alt_id: CHEBI:9608 def: "2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites." [] synonym: "tizanidinum" RELATED INN [ChemIDplus:] synonym: "tizanidine" RELATED INN [ChemIDplus:] synonym: "5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole" RELATED [ChemIDplus:] synonym: "tizanidina" RELATED INN [ChemIDplus:] synonym: "5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tizanidine" EXACT [KEGG COMPOUND:] synonym: "C9H8ClN5S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2nsnc2c1NC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21317414 "PubMed citation" xref: CiteXplore:22196407 "PubMed citation" xref: ChemIDplus:51322-75-9 "CAS Registry Number" xref: CiteXplore:22223284 "PubMed citation" xref: CiteXplore:21982341 "PubMed citation" xref: Wikipedia:Tizanidine "Wikipedia" xref: ChemIDplus:618691 "Beilstein Registry Number" xref: ChEMBL:240117 "ChEMBL COMPOUND" xref: DrugBank:DB00697 "DrugBank" xref: Patent:US3843668 "Patent" xref: KEGG DRUG:D08611 "KEGG DRUG" xref: Reaxys:618691 "Reaxys Registry Number" xref: CiteXplore:21733633 "PubMed citation" xref: KEGG COMPOUND:51322-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C07452 "KEGG COMPOUND" is_a: CHEBI:48864 relationship: has_role CHEBI:35569 is_a: CHEBI:24780 relationship: has_role CHEBI:51371 [Term] id: CHEBI:63627 name: tinidazole alt_id: CHEBI:32227 def: "1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent." [] synonym: "timidazole" RELATED [ChEBI:] synonym: "1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O4S" RELATED FORMULA [ChEBI:] synonym: "CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJLSLZFTEKNLFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Tinidazole "Wikipedia" xref: ChEMBL:322633 "ChEMBL COMPOUND" xref: KEGG DRUG:D01426 "KEGG DRUG" xref: Patent:US3376311 "Patent" xref: Reaxys:618182 "Reaxys Registry Number" xref: DrugBank:DB00911 "DrugBank" xref: CiteXplore:5458368 "PubMed citation" is_a: CHEBI:24780 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:35442 [Term] id: CHEBI:64156 name: imetit def: "An imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration." [] synonym: "S-(2-(4-Imidazolyl)ethyl)isothiourea" RELATED [ChemIDplus:] synonym: "2-(1H-imidazol-4-yl)ethyl carbamimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4S" RELATED FORMULA [ChEBI:] synonym: "NC(=N)SCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=PEHSVUKQDJULKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:102203-18-9 "CAS Registry Number" xref: Reaxys:880781 "Reaxys Registry Number" xref: KEGG COMPOUND:C17931 "KEGG COMPOUND" xref: Wikipedia:Imetit "Wikipedia" xref: ChEMBL:122385 "ChEMBL COMPOUND" xref: ChemIDplus:102203-18-9 "CAS Registry Number" is_a: CHEBI:24780 is_a: CHEBI:38914 relationship: is_conjugate_base_of CHEBI:64157 relationship: has_role CHEBI:64154 relationship: has_role CHEBI:64155 [Term] id: CHEBI:64177 name: clobenpropit def: "An imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM." [] synonym: "3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(3-(4(5)-Imidazolyl))propyl-N-(4-chlorobenzyl)isothiourea" RELATED [ChemIDplus:] synonym: "C14H17ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCAIEVHKDLMIFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21134907 "PubMed citation" xref: CiteXplore:22005500 "PubMed citation" xref: CiteXplore:20014479 "PubMed citation" xref: Reaxys:5822910 "Reaxys Registry Number" xref: CiteXplore:22003888 "PubMed citation" xref: CiteXplore:21272571 "PubMed citation" xref: CiteXplore:21554104 "PubMed citation" xref: CiteXplore:20511290 "PubMed citation" xref: CiteXplore:19895842 "PubMed citation" xref: CiteXplore:22115898 "PubMed citation" xref: CiteXplore:20197375 "PubMed citation" xref: KEGG COMPOUND:145231-45-4 "CAS Registry Number" xref: CiteXplore:20432621 "PubMed citation" xref: CiteXplore:20093321 "PubMed citation" xref: CiteXplore:22331799 "PubMed citation" xref: CiteXplore:22011436 "PubMed citation" xref: CiteXplore:21793031 "PubMed citation" xref: ChemIDplus:145231-45-4 "CAS Registry Number" xref: Wikipedia:Clobenpropit "Wikipedia" xref: KEGG COMPOUND:C17934 "KEGG COMPOUND" xref: ChEMBL:114559 "ChEMBL COMPOUND" is_a: CHEBI:24780 is_a: CHEBI:38914 relationship: has_role CHEBI:64176 relationship: has_role CHEBI:64155 is_a: CHEBI:36683 relationship: is_conjugate_base_of CHEBI:64193 [Term] id: CHEBI:40035 name: 4-methylimidazole def: "Imidazole substituted at position 4 by a methyl group." [] synonym: "4-METHYLIMIDAZOLE" EXACT [PDBeChem:] synonym: "4-methyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-MEI" RELATED [ChEBI:] synonym: "4(5)-methylimidazole" RELATED [ChEBI:] synonym: "4MI" RELATED [ChEBI:] synonym: "4-Me-i" RELATED [ChemIDplus:] synonym: "C4H6N2" RELATED FORMULA [ChEBI:] synonym: "Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XLSZMDLNRCVEIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C19262 "KEGG COMPOUND" xref: Wikipedia:4-Methylimidazole "Wikipedia" xref: CiteXplore:16180012 "PubMed citation" xref: ChemIDplus:822-36-6 "CAS Registry Number" xref: NIST Chemistry WebBook:822-36-6 "CAS Registry Number" xref: CiteXplore:2254202 "PubMed citation" xref: ChEMBL:792659 "ChEMBL COMPOUND" xref: Reaxys:1453 "Reaxys Registry Number" xref: PDBeChem:4MZ "PDBeChem" xref: CiteXplore:17619857 "PubMed citation" xref: CiteXplore:2079523 "PubMed citation" xref: CiteXplore:24161 "PubMed citation" is_a: CHEBI:24780 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:64297 [Term] id: CHEBI:64635 name: 5-nitroimidazole def: "A C-nitro compound that is imidazole bearing a nitro substituent at position 5." [] synonym: "5-nitro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitro-3H-imidazole" RELATED [ChEBI:] synonym: "5(4)-nitroimidazole" RELATED [ChEBI:] synonym: "C3H3N3O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cnc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VYDWQPKRHOGLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100214-79-7 "CAS Registry Number" xref: Reaxys:606969 "Reaxys Registry Number" xref: Wikipedia:Nitroimidazole "Wikipedia" xref: ChEMBL:322626 "ChEMBL COMPOUND" is_a: CHEBI:24780 is_a: CHEBI:35716 [Term] id: CHEBI:26410 name: pyrazoles is_a: CHEBI:23677 [Term] id: CHEBI:31225 name: antipyrine def: "1,2-Dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2." [] synonym: "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:] synonym: "phenazone" RELATED INN [KEGG DRUG:] synonym: "Antipyrine" EXACT [KEGG COMPOUND:] synonym: "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "fenazona" RELATED INN [DrugBank:] synonym: "Antipyrine" EXACT [KEGG DRUG:] synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "C11H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:60-80-0 "CAS Registry Number" xref: KEGG DRUG:D01776 "KEGG DRUG" xref: Beilstein:157775 "Beilstein Registry Number" xref: ChemIDplus:60-80-0 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG COMPOUND:C13244 "KEGG COMPOUND" xref: ChEMBL:126820 "ChEMBL COMPOUND" is_a: CHEBI:26410 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35475 [Term] id: CHEBI:59026 name: 4-aminoantipyrine def: "Antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine." [] synonym: "Ampyrone" RELATED [ChemIDplus:] synonym: "Aminoantipyrine" RELATED [ChemIDplus:] synonym: "Aminoazophenazone" RELATED [ChemIDplus:] synonym: "Metapirazone" RELATED [ChemIDplus:] synonym: "Solnapyrin-A" RELATED [ChemIDplus:] synonym: "Solvapyrin-A" RELATED [ChemIDplus:] synonym: "4-AAP" RELATED [ChemIDplus:] synonym: "4-Aminophenazone" RELATED [ChemIDplus:] synonym: "4-Aminoantipyrene" RELATED [ChemIDplus:] synonym: "Aminoazophene" RELATED [ChemIDplus:] synonym: "4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoantipyrin" RELATED [ChemIDplus:] synonym: "4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "C11H13N3O" RELATED FORMULA [ChEBI:] synonym: "Cc1c(N)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-07-8 "CAS Registry Number" xref: Beilstein:181635 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83-07-8 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: ChEMBL:746403 "ChEMBL COMPOUND" is_a: CHEBI:26410 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 relationship: has_functional_parent CHEBI:31225 [Term] id: CHEBI:135538 name: propyphenazone def: "Antipyrine substituted at C-4 by an isopropyl group." [] synonym: "propyphenazone" RELATED INN [ChemIDplus:] synonym: "Isopropylphenazone" RELATED [ChemIDplus:] synonym: "1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "4-Isopropylantipyrine" RELATED [ChemIDplus:] synonym: "propifenazona" RELATED INN [ChemIDplus:] synonym: "propyphenazonum" RELATED INN [ChemIDplus:] synonym: "1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopropylantipyrine" RELATED [ChemIDplus:] synonym: "4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one" RELATED [ChEMBL:] synonym: "1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one" RELATED [ChemIDplus:] synonym: "C14H18N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" xref: Beilstein:204533 "Beilstein Registry Number" xref: ChemIDplus:479-92-5 "CAS Registry Number" is_a: CHEBI:26410 relationship: has_functional_parent CHEBI:31225 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:49110 [Term] id: CHEBI:62088 name: metamizole def: "A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, is commonly used as a powerful analgesic and antipyretic." [] synonym: "(antipyrinylmethylamino)methanesulfonic acid" RELATED [ChEBI:] synonym: "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid" RELATED [ChEBI:] synonym: "metamizolum" RELATED [ChemIDplus:] synonym: "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid" RELATED [ChEBI:] synonym: "metamizol" RELATED [ChemIDplus:] synonym: "C13H17N3O4S" RELATED FORMULA [ChEBI:] synonym: "CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVWZTYCIRDMTEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:553508 "ChEMBL COMPOUND" xref: ChemIDplus:50567-35-6 "CAS Registry Number" xref: KEGG DRUG:D08188 "KEGG DRUG" xref: KEGG DRUG:50567-35-6 "CAS Registry Number" xref: Reaxys:327442 "Reaxys Registry Number" is_a: CHEBI:26410 relationship: has_functional_parent CHEBI:31225 relationship: is_conjugate_acid_of CHEBI:62086 [Term] id: CHEBI:38318 name: benzoylpyrazole synonym: "benzoylpyrazoles" RELATED [ChEBI:] synonym: "benzoylpyrazole" EXACT [ChEBI:] is_a: CHEBI:26410 [Term] id: CHEBI:47147 name: DAS645 alt_id: CHEBI:47146 alt_id: CHEBI:38301 def: "A benzoylpyrazole that has formula C21H19Cl3N2O4S." [] synonym: "[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19Cl3N2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(cc2Cl)S(C)(=O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HVZVWLVEDDWLOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:38317 is_a: CHEBI:38318 [Term] id: CHEBI:40290 name: DAS869 alt_id: CHEBI:38302 alt_id: CHEBI:40285 def: "A benzoylpyrazole that has formula C23H26N2O5S." [] synonym: "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1c(C)c(ccc1S(C)(=O)=O)C(=O)c1cnn(c1O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFXBZIGDFPGBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:24527 relationship: has_role CHEBI:38317 is_a: CHEBI:38318 [Term] id: CHEBI:38596 name: pyrazolide synonym: "pyrazolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26410 [Term] id: CHEBI:30367 name: pyrazol-1-ide def: "A pyrazolide that has formula C3H3N2." [] synonym: "pyrazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "pz" RELATED [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "c1cn[n-]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323123 "Gmelin Registry Number" is_a: CHEBI:38596 relationship: is_conjugate_base_of CHEBI:17241 [Term] id: CHEBI:38600 name: 4H-pyrazol-4-ide def: "A pyrazolide that has formula C3H3N2." [] synonym: "4H-pyrazol-4-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "c1[cH-]cnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5493743 "Beilstein Registry Number" is_a: CHEBI:38596 relationship: is_conjugate_base_of CHEBI:38599 [Term] id: CHEBI:38601 name: pyrazole pesticide is_a: CHEBI:26410 [Term] id: CHEBI:26409 name: pyrazole insecticide synonym: "pyrazole insecticides" RELATED [ChEBI:] relationship: has_role CHEBI:24852 is_a: CHEBI:38601 [Term] id: CHEBI:9422 name: tebufenpyrad def: "A pyrazole acaricide that has formula C18H24ClN3O." [] synonym: "Tebufenpyrad" EXACT [KEGG COMPOUND:] synonym: "4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-" RELATED [KEGG COMPOUND:] synonym: "Pyranica" RELATED [ChemIDplus:] synonym: "N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-t-butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "C18H24ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZYSLNWGKKDOML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119168-77-3 "CAS Registry Number" xref: ChEMBL:1337641 "ChEMBL COMPOUND" xref: KEGG COMPOUND:119168-77-3 "CAS Registry Number" xref: Beilstein:8636471 "Beilstein Registry Number" xref: KEGG COMPOUND:C11126 "KEGG COMPOUND" is_a: CHEBI:38602 is_a: CHEBI:26409 relationship: has_role CHEBI:38498 [Term] id: CHEBI:38628 name: tolfenpyrad def: "A pyrazole insecticide that has formula C21H22ClN3O2." [] synonym: "tolfenpyrad" EXACT [ChemIDplus:] synonym: "4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPALTCMYPARVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129558-76-5 "CAS Registry Number" is_a: CHEBI:26409 relationship: has_role CHEBI:38498 [Term] id: CHEBI:38602 name: pyrazole acaricide is_a: CHEBI:38601 [Term] id: CHEBI:38879 name: 1-phenylpyrazole def: "A pyrazole that has formula C9H8N2." [] synonym: "1-phenyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)-n1cccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WITMXBRCQWOZPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1126-00-7 "CAS Registry Number" xref: ChEMBL:234122 "ChEMBL COMPOUND" xref: Beilstein:2594 "Beilstein Registry Number" is_a: CHEBI:26410 [Term] id: CHEBI:39090 name: phenylpyrazole insecticide synonym: "phenylpyrazole insecticides" RELATED [ChEBI:] relationship: has_role CHEBI:24852 relationship: has_functional_parent CHEBI:38879 is_a: CHEBI:26410 [Term] id: CHEBI:5063 name: fipronil def: "A phenylpyrazole insecticide that has formula C12H4Cl2F6N4OS." [] synonym: "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Fipronil" EXACT [KEGG COMPOUND:] synonym: "C12H4Cl2F6N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:264913 "ChEMBL COMPOUND" xref: KEGG COMPOUND:120068-37-3 "CAS Registry Number" xref: Beilstein:8090115 "Beilstein Registry Number" xref: ChemIDplus:120068-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C11099 "KEGG COMPOUND" is_a: CHEBI:39090 relationship: has_role CHEBI:38999 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:22153 is_a: CHEBI:38805 is_a: CHEBI:26410 [Term] id: CHEBI:48654 name: pyrazolylpiperidine synonym: "pyrazolylpiperidines" RELATED [ChEBI:] is_a: CHEBI:48585 is_a: CHEBI:26410 [Term] id: CHEBI:43726 name: 4-(4-fluorophenyl)-1-methyl-5-(2-\{[(1S)-1-phenylethyl]amino\}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:48654 [Term] id: CHEBI:47522 name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is_a: CHEBI:36683 is_a: CHEBI:48654 [Term] id: CHEBI:64310 name: crizotinib def: "A pyrazolylpiperidine that consists of 4-(pyrazol-1-yl)piperidine carrying a 2-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-5-yl group at the 4-position of the pyrazole ring. A kinase inhibitor indicated for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC)" [] synonym: "PF 2341066" RELATED [ChemIDplus:] synonym: "PF-2341066" RELATED [ChemIDplus:] synonym: "crizotinib" RELATED INN [KEGG DRUG:] synonym: "3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22Cl2FN5O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTEIFNKAUNYNJU-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:12133926 "Reaxys Registry Number" xref: CiteXplore:22129595 "PubMed citation" xref: KEGG DRUG:877399-52-5 "CAS Registry Number" xref: CiteXplore:22233293 "PubMed citation" xref: CiteXplore:22443113 "PubMed citation" xref: CiteXplore:22282074 "PubMed citation" xref: CiteXplore:22191798 "PubMed citation" xref: CiteXplore:22311682 "PubMed citation" xref: CiteXplore:22385925 "PubMed citation" xref: CiteXplore:22316363 "PubMed citation" xref: CiteXplore:22235099 "PubMed citation" xref: ChemIDplus:877399-52-5 "CAS Registry Number" xref: CiteXplore:22397764 "PubMed citation" xref: CiteXplore:22321987 "PubMed citation" xref: CiteXplore:22215748 "PubMed citation" xref: KEGG DRUG:D09731 "KEGG DRUG" xref: Wikipedia:Crizotinib "Wikipedia" xref: CiteXplore:22277784 "PubMed citation" xref: CiteXplore:22435662 "PubMed citation" xref: ChEMBL:702271 "ChEMBL COMPOUND" xref: CiteXplore:22323827 "PubMed citation" is_a: CHEBI:48654 is_a: CHEBI:38207 is_a: CHEBI:35618 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:59163 [Term] id: CHEBI:39881 name: 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one is_a: CHEBI:23765 is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:26410 [Term] id: CHEBI:47447 name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine is_a: CHEBI:36683 is_a: CHEBI:26151 is_a: CHEBI:26410 [Term] id: CHEBI:45007 name: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone is_a: CHEBI:37143 is_a: CHEBI:26410 is_a: CHEBI:26151 [Term] id: CHEBI:45260 name: 4-iodopyrazole alt_id: CHEBI:45258 alt_id: CHEBI:33139 def: "A pyrazole that has formula C3H3IN2." [] synonym: "4-IODOPYRAZOLE" EXACT [PDBeChem:] synonym: "4-iodo-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3IN2" RELATED FORMULA [ChEBI:] synonym: "Ic1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLNQWPTUJJYTTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PYZ "PDBeChem" xref: Gmelin:278302 "Gmelin Registry Number" xref: ChemIDplus:3469-69-0 "CAS Registry Number" xref: Beilstein:106756 "Beilstein Registry Number" is_a: CHEBI:26410 is_a: CHEBI:37142 [Term] id: CHEBI:26421 name: pyridines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:23438 name: cyanopyridine synonym: "cyanopyridines" RELATED [ChEBI:] synonym: "C6H4N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:27837 name: 2-cyanopyridine alt_id: CHEBI:19518 alt_id: CHEBI:1048 def: "A cyanopyridine that has formula C6H4N2." [] synonym: "Picolinonitrile" RELATED [ChemIDplus:] synonym: "2-Pyridyl nitrile" RELATED [ChemIDplus:] synonym: "2-Pyridinecarboxylic acid, nitrile" RELATED [ChemIDplus:] synonym: "pyridine-2-carbonitrile" RELATED [ChEBI:] synonym: "Picolinic acid nitrile" RELATED [ChemIDplus:] synonym: "2-Pyridinecarbonitrile" RELATED [ChemIDplus:] synonym: "2-Cyanopyridine" EXACT [KEGG COMPOUND:] synonym: "C6H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#Cc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFNVQNRYTPFDDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100-70-9 "CAS Registry Number" xref: NIST Chemistry WebBook:100-70-9 "CAS Registry Number" xref: Beilstein:107710 "Beilstein Registry Number" xref: KEGG COMPOUND:C02221 "KEGG COMPOUND" xref: KEGG COMPOUND:100-70-9 "CAS Registry Number" is_a: CHEBI:23438 [Term] id: CHEBI:28020 name: 4-cyanopyridine alt_id: CHEBI:1817 alt_id: CHEBI:20353 is_a: CHEBI:23438 [Term] id: CHEBI:24745 name: hydroxypyridine synonym: "hydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:23793 name: dihydroxypyridine synonym: "dihydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 [Term] id: CHEBI:16364 name: pyridine-2,5-diol alt_id: CHEBI:937 alt_id: CHEBI:19383 alt_id: CHEBI:11453 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "pyridine-2,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CHGPEDOMXOLANF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5154-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C01059 "KEGG COMPOUND" is_a: CHEBI:23793 [Term] id: CHEBI:17681 name: pyridine-2,6-diol alt_id: CHEBI:953 alt_id: CHEBI:19402 alt_id: CHEBI:11457 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "pyridine-2,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLFXSECCHULRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:626-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C03056 "KEGG COMPOUND" xref: ChEBI:c0473 "UM-BBD compID" is_a: CHEBI:23793 [Term] id: CHEBI:29053 name: pyridine-3,4-diol alt_id: CHEBI:19893 alt_id: CHEBI:11700 alt_id: CHEBI:1389 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "pyridine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccncc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUUVWCJGRQCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02932 "KEGG COMPOUND" xref: KEGG COMPOUND:10182-48-6 "CAS Registry Number" is_a: CHEBI:23793 [Term] id: CHEBI:28220 name: 2,6-dihydroxypseudooxynicotine alt_id: CHEBI:19401 def: "A dihydroxypyridine that has formula C10H14N2O3." [] synonym: "1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O3" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=JJJLAXLRPLCXNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0469 "UM-BBD compID" relationship: has_functional_parent CHEBI:37753 is_a: CHEBI:23793 [Term] id: CHEBI:27120 name: triihydroxypyridine synonym: "triihydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 [Term] id: CHEBI:16683 name: 2,3,6-trihydroxypyridine alt_id: CHEBI:868 alt_id: CHEBI:19301 alt_id: CHEBI:11411 def: "A triihydroxypyridine that has formula C5H5NO3." [] synonym: "pyridine-2,3,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6-Trihydroxypyridine" EXACT [KEGG COMPOUND:] synonym: "C5H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJHZIOEJRCYHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:39954-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C03458 "KEGG COMPOUND" xref: ChEBI:c0475 "UM-BBD compID" is_a: CHEBI:27120 [Term] id: CHEBI:64999 name: 3,3'-bipyridine-2,2',5,5',6,6'-hexol def: "A bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'." [] synonym: "3,3'-bipyridine-2,2',5,5',6,6'-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "nicotine blue leuco form" RELATED [UniProt:] synonym: "C10H8N2O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIHFUSWKJIAKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:270111 "Reaxys Registry Number" xref: SUBMITTER:17293530 "PubMed citation" xref: SUBMITTER:CPD-14082 "MetaCyc" is_a: CHEBI:50511 relationship: has_functional_parent CHEBI:16683 [Term] id: CHEBI:19364 name: 2,5,6-trihydroxy-3-methylpyridine is_a: CHEBI:25340 is_a: CHEBI:27120 [Term] id: CHEBI:38182 name: monohydroxypyridine synonym: "monohydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 [Term] id: CHEBI:16540 name: pyridin-2-ol alt_id: CHEBI:19658 alt_id: CHEBI:11601 alt_id: CHEBI:1172 def: "A monohydroxypyridine that has formula C5H5NO." [] synonym: "pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyridinol" RELATED [ChEBI:] synonym: "2-pyridone" RELATED [ChEBI:] synonym: "2-Pyridone" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "2-Pyridinol" RELATED [KEGG COMPOUND:] synonym: "C5H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:127682 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02502 "KEGG COMPOUND" xref: KEGG COMPOUND:142-08-5 "CAS Registry Number" is_a: CHEBI:38182 [Term] id: CHEBI:20033 name: 3-hydroxy-2,4,5-tris(hydroxymethyl)pyridine is_a: CHEBI:38182 is_a: CHEBI:38196 [Term] id: CHEBI:16709 name: pyridoxine alt_id: CHEBI:14981 alt_id: CHEBI:26429 alt_id: CHEBI:8671 def: "A vitamin B6 that has formula C8H11NO3." [] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI:] synonym: "Pyridoxine" EXACT [KEGG COMPOUND:] synonym: "Pyridoxol" RELATED [KEGG COMPOUND:] synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:408201 "ChEMBL COMPOUND" xref: Gmelin:563676 "Gmelin Registry Number" xref: Wikipedia:Pyridoxine "Wikipedia" xref: NIST Chemistry WebBook:65-23-6 "CAS Registry Number" xref: Beilstein:139854 "Beilstein Registry Number" xref: ChemIDplus:65-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C00314 "KEGG COMPOUND" xref: KEGG COMPOUND:65-23-6 "CAS Registry Number" is_a: CHEBI:38182 is_a: CHEBI:27306 is_a: CHEBI:25340 is_a: CHEBI:38196 [Term] id: CHEBI:17382 name: 5'-O-beta-D-glucosylpyridoxine alt_id: CHEBI:20490 alt_id: CHEBI:1968 alt_id: CHEBI:12054 def: "A beta-D-glucoside that has formula C14H21NO8." [] synonym: "5'-O-(beta-D-glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "pyridoxine beta-glucoside" RELATED [ChemIDplus:] synonym: "pyridoxine-5'-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "5'-pyridoxine glucoside" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranoside pyridoxol" RELATED [ChemIDplus:] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-(glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "5'-O-beta-D-Glucosylpyridoxine" EXACT [KEGG COMPOUND:] synonym: "C14H21NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDLTWTOQCHCLSZ-RGCYKPLRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1499713 "Beilstein Registry Number" xref: ChemIDplus:26545-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C03996 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16709 is_a: CHEBI:22798 [Term] id: CHEBI:16410 name: pyridoxamine alt_id: CHEBI:14978 alt_id: CHEBI:45228 alt_id: CHEBI:8669 alt_id: CHEBI:26426 def: "A vitamin B6 that has formula C8H12N2O2." [] synonym: "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" RELATED [PDBeChem:] synonym: "PM" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine" EXACT [KEGG COMPOUND:] synonym: "C8H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:691660 "ChEMBL COMPOUND" xref: Gmelin:774473 "Gmelin Registry Number" xref: Beilstein:6993 "Beilstein Registry Number" xref: PDBeChem:PXM "PDBeChem" xref: KEGG COMPOUND:C00534 "KEGG COMPOUND" xref: KEGG COMPOUND:85-87-0 "CAS Registry Number" xref: ChemIDplus:85-87-0 "CAS Registry Number" is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:38198 is_a: CHEBI:27306 relationship: is_conjugate_base_of CHEBI:57761 [Term] id: CHEBI:37754 name: 6-hydroxypseudooxynicotine alt_id: CHEBI:20733 alt_id: CHEBI:578 alt_id: CHEBI:11198 alt_id: CHEBI:18973 def: "The 6-hydroxy derivative of pseudooxynicotine." [] synonym: "1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one" RELATED [KEGG COMPOUND:] synonym: "C10H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=UMLOUOBDBGOHHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:7424-35-3 "CAS Registry Number" xref: ChEBI:c0472 "UM-BBD compID" xref: KEGG COMPOUND:C01297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37753 is_a: CHEBI:38182 relationship: is_conjugate_base_of CHEBI:58682 [Term] id: CHEBI:24729 name: 6-hydroxynicotine def: "A monohydroxypyridine that has formula C10H14N2O." [] synonym: "5-(1-methylpyrrolidin-2-yl)pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:213212 "ChEMBL COMPOUND" xref: Beilstein:880718 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18723 is_a: CHEBI:38182 [Term] id: CHEBI:18226 name: (R)-6-hydroxynicotine alt_id: CHEBI:334 alt_id: CHEBI:18676 alt_id: CHEBI:12408 def: "A 6-hydroxynicotine that has formula C10H14N2O." [] synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-6-hydroxynicotine" RELATED [UM-BBD:] synonym: "(R)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03043 "KEGG COMPOUND" xref: UM-BBD:c0470 "UM-BBD compID" relationship: has_functional_parent CHEBI:39162 relationship: is_enantiomer_of CHEBI:17532 relationship: is_conjugate_base_of CHEBI:58413 is_a: CHEBI:24729 [Term] id: CHEBI:17532 name: (S)-6-hydroxynicotine alt_id: CHEBI:18763 alt_id: CHEBI:409 alt_id: CHEBI:12410 def: "A 6-hydroxynicotine that has formula C10H14N2O." [] synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "l-6-hydroxynicotine" RELATED [UM-BBD:] synonym: "(S)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7870799 "Beilstein Registry Number" xref: UM-BBD:c0471 "UM-BBD compID" xref: KEGG COMPOUND:C01056 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17688 relationship: is_enantiomer_of CHEBI:18226 relationship: is_conjugate_base_of CHEBI:58182 is_a: CHEBI:24729 [Term] id: CHEBI:36578 name: pyrithione def: "A pyridinethione that has formula C5H5NOS." [] synonym: "pyrithione" EXACT [ChemIDplus:] synonym: "1-hydroxypyridine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxyl-1H-pyridine-2-thione" RELATED [ChemIDplus:] synonym: "1-hydroxy-2-pyridinethione" RELATED [ChemIDplus:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "On1ccccc1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBJKCMMCRQZMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:913415 "Gmelin Registry Number" xref: ChEMBL:1162512 "ChEMBL COMPOUND" xref: Beilstein:109936 "Beilstein Registry Number" xref: ChemIDplus:1121-30-8 "CAS Registry Number" relationship: is_tautomer_of CHEBI:36584 is_a: CHEBI:38204 is_a: CHEBI:24745 [Term] id: CHEBI:25340 name: methylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:35578 name: picoline N-oxide def: "A pyridine N-oxide that has formula C6H7NO." [] synonym: "Picoline, 1-oxide" RELATED [ChemIDplus:] synonym: "2-methylpyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylpyridine 1-oxide" RELATED [ChemIDplus:] synonym: "picoline 1-oxide" RELATED [ChEBI:] synonym: "C6H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFZKDDTWZYUZKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51279-53-9 "CAS Registry Number" is_a: CHEBI:25340 is_a: CHEBI:38189 [Term] id: CHEBI:15761 name: N-methylpyridinium alt_id: CHEBI:21772 alt_id: CHEBI:7324 alt_id: CHEBI:12611 def: "A methylpyridine that has formula C6H8N." [] synonym: "1-Methylpyridinium" RELATED [ChemIDplus:] synonym: "1-Methylpyridinium" RELATED [NIST Chemistry WebBook:] synonym: "1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylpyridinium" EXACT [KEGG COMPOUND:] synonym: "C6H8N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQBAWAQIRZIWIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:694-56-4 "CAS Registry Number" xref: ChEMBL:213974 "ChEMBL COMPOUND" xref: ChemIDplus:694-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C02724 "KEGG COMPOUND" is_a: CHEBI:25340 [Term] id: CHEBI:17963 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine alt_id: CHEBI:11263 alt_id: CHEBI:19059 alt_id: CHEBI:639 def: "A phenylpyridine that has formula C12H15N." [] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [UniProt:] synonym: "MPTP" RELATED [KEGG COMPOUND:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG COMPOUND:] synonym: "C12H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLRACCBDVIHHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:130630 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04599 "KEGG COMPOUND" xref: KEGG COMPOUND:28289-54-5 "CAS Registry Number" is_a: CHEBI:25340 is_a: CHEBI:38193 relationship: has_role CHEBI:50911 is_a: CHEBI:26921 [Term] id: CHEBI:17472 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide alt_id: CHEBI:640 alt_id: CHEBI:19060 alt_id: CHEBI:11264 def: "A phenylpyridine that has formula C12H15NO." [] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [KEGG COMPOUND:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [ChEBI:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [UniProt:] synonym: "C12H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1([O-])CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZVSMNOAJGWONA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:100245 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04731 "KEGG COMPOUND" is_a: CHEBI:25340 is_a: CHEBI:38189 is_a: CHEBI:38193 is_a: CHEBI:26921 [Term] id: CHEBI:32548 name: 2,6-dimethylpyridine def: "A methylpyridine that has formula C7H9N." [] synonym: "2,6-dimethylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "lut" RELATED [IUPAC:] synonym: "alpha,alpha'-dimethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-lutidine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-lutidine" RELATED [ChemIDplus:] synonym: "lutidine" RELATED [NIST Chemistry WebBook:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OISVCGZHLKNMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:127770 "ChEMBL COMPOUND" xref: Gmelin:2863 "Gmelin Registry Number" xref: ChemIDplus:108-48-5 "CAS Registry Number" xref: Beilstein:105690 "Beilstein Registry Number" xref: NIST Chemistry WebBook:108-48-5 "CAS Registry Number" is_a: CHEBI:25340 [Term] id: CHEBI:26416 name: pyridine alkaloid synonym: "pyridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:22315 [Term] id: CHEBI:28986 name: anabasine alt_id: CHEBI:2695 alt_id: CHEBI:22540 def: "A piperidine alkaloid that has formula C10H14N2." [] synonym: "3-(piperidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-anabasine" RELATED [ChemIDplus:] synonym: "Anabasine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCC(NC1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTXSIJUGVMTTMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13078-04-1 "CAS Registry Number" xref: ChEMBL:127846 "ChEMBL COMPOUND" xref: Beilstein:82639 "Beilstein Registry Number" xref: KEGG COMPOUND:C06180 "KEGG COMPOUND" xref: KEGG COMPOUND:13078-04-1 "CAS Registry Number" is_a: CHEBI:26147 is_a: CHEBI:26416 [Term] id: CHEBI:74 name: (S)-anabasine def: "An anabasine that has formula C10H14N2." [] synonym: "S-(-)-Anabasine" RELATED [ChemIDplus:] synonym: "Anabasine" RELATED [ChemIDplus:] synonym: "3-[(2S)-piperidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Anabasine" RELATED [KEGG COMPOUND:] synonym: "Neonicotine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCCN1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTXSIJUGVMTTMU-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1050113 "ChEMBL COMPOUND" xref: Beilstein:82637 "Beilstein Registry Number" xref: KEGG COMPOUND:494-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:494-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C11357 "KEGG COMPOUND" xref: ChemIDplus:494-52-0 "CAS Registry Number" is_a: CHEBI:28986 [Term] id: CHEBI:37753 name: pseudooxynicotine def: "An aminoacylpyridine that has formula C10H14N2O." [] synonym: "4-(methylamino)-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CNCCCC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGDIDUFQYHRMPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2055-23-4 "CAS Registry Number" is_a: CHEBI:26416 is_a: CHEBI:38208 [Term] id: CHEBI:18723 name: nicotine def: "An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2." [] synonym: "Nicotin" RELATED [ChEBI:] synonym: "(RS)-nicotine" RELATED [UM-BBD:] synonym: "(R,S)-nicotine" RELATED [ChemIDplus:] synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nikotin" RELATED [ChEBI:] synonym: "(+-)-nicotine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82108 "Beilstein Registry Number" xref: Beilstein:82111 "Beilstein Registry Number" xref: ChemIDplus:22083-74-5 "CAS Registry Number" xref: UM-BBD:c0468 "UM-BBD compID" xref: ChEMBL:127418 "ChEMBL COMPOUND" is_a: CHEBI:26456 is_a: CHEBI:26416 is_a: CHEBI:46775 [Term] id: CHEBI:17688 name: (S)-nicotine alt_id: CHEBI:7562 alt_id: CHEBI:25536 alt_id: CHEBI:44268 alt_id: CHEBI:14653 def: "An optically active form of nicotine having S-configuration." [] synonym: "L(-)-nicotine" RELATED [IUBMB:] synonym: "(-)-nicotine" RELATED [ChemIDplus:] synonym: "3-(N-methylpyrollidino)pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-nicotine" EXACT [ChemIDplus:] synonym: "(S)-(-)-nicotine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-3-(N-methylpyrrolidin-2-yl)pyridine" RELATED [IUBMB:] synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" RELATED [NIST Chemistry WebBook:] synonym: "Nicotine" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" RELATED [PDBeChem:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:54-11-5 "CAS Registry Number" xref: Beilstein:3604351 "Beilstein Registry Number" xref: CiteXplore:11768184 "PubMed citation" xref: CiteXplore:15902919 "PubMed citation" xref: CiteXplore:15826609 "PubMed citation" xref: CiteXplore:19389046 "PubMed citation" xref: CiteXplore:15251917 "PubMed citation" xref: CiteXplore:19100331 "PubMed citation" xref: CiteXplore:22265518 "PubMed citation" xref: CiteXplore:18383130 "PubMed citation" xref: HMDB:HMDB01934 "HMDB" xref: CiteXplore:18805442 "PubMed citation" xref: CiteXplore:17292347 "PubMed citation" xref: CiteXplore:18683238 "PubMed citation" xref: CiteXplore:16370520 "PubMed citation" xref: CiteXplore:16333621 "PubMed citation" xref: CiteXplore:13590907 "PubMed citation" xref: CiteXplore:21636612 "PubMed citation" xref: CiteXplore:22129149 "PubMed citation" xref: CiteXplore:22377934 "PubMed citation" xref: CiteXplore:22030716 "PubMed citation" xref: ChEMBL:100115 "ChEMBL COMPOUND" xref: Beilstein:82109 "Beilstein Registry Number" xref: CiteXplore:15894687 "PubMed citation" xref: CiteXplore:15502843 "PubMed citation" xref: CiteXplore:17683794 "PubMed citation" xref: CiteXplore:19954906 "PubMed citation" xref: CiteXplore:17560039 "PubMed citation" xref: CiteXplore:17498763 "PubMed citation" xref: CiteXplore:12971663 "PubMed citation" xref: CiteXplore:21822688 "PubMed citation" xref: CiteXplore:22218403 "PubMed citation" xref: CiteXplore:21521420 "PubMed citation" xref: CiteXplore:22530136 "PubMed citation" xref: Wikipedia:Nicotine "Wikipedia" xref: CiteXplore:11322615 "PubMed citation" xref: CiteXplore:15380834 "PubMed citation" xref: CiteXplore:18922921 "PubMed citation" xref: CiteXplore:19287496 "PubMed citation" xref: CiteXplore:15963341 "PubMed citation" xref: CiteXplore:11719700 "PubMed citation" xref: CiteXplore:19850423 "PubMed citation" xref: CiteXplore:15276225 "PubMed citation" xref: CiteXplore:22529223 "PubMed citation" xref: CiteXplore:22331007 "PubMed citation" xref: CiteXplore:18685152 "PubMed citation" xref: CiteXplore:11821649 "PubMed citation" xref: CiteXplore:15527885 "PubMed citation" xref: CiteXplore:15019421 "PubMed citation" xref: CiteXplore:18490768 "PubMed citation" xref: MetaCyc:NICOTINE "MetaCyc" xref: CiteXplore:17350101 "PubMed citation" xref: CiteXplore:21947355 "PubMed citation" xref: CiteXplore:11209966 "PubMed citation" xref: Reaxys:82109 "Reaxys Registry Number" xref: CiteXplore:19465085 "PubMed citation" xref: CiteXplore:16059663 "PubMed citation" xref: CiteXplore:16496293 "PubMed citation" xref: CiteXplore:15734728 "PubMed citation" xref: CiteXplore:15027713 "PubMed citation" xref: CiteXplore:17206646 "PubMed citation" xref: CiteXplore:22459798 "PubMed citation" xref: CiteXplore:14674846 "PubMed citation" xref: CiteXplore:14761239 "PubMed citation" xref: CiteXplore:12692774 "PubMed citation" xref: CiteXplore:19448649 "PubMed citation" xref: CiteXplore:18380035 "PubMed citation" xref: KEGG DRUG:D03365 "KEGG DRUG" xref: CiteXplore:11406005 "PubMed citation" xref: CiteXplore:19100291 "PubMed citation" xref: CiteXplore:17023324 "PubMed citation" xref: CiteXplore:12575980 "PubMed citation" xref: CiteXplore:15960296 "PubMed citation" xref: CiteXplore:21945235 "PubMed citation" xref: DrugBank:DB00184 "DrugBank" xref: CiteXplore:14975706 "PubMed citation" xref: CiteXplore:17525204 "PubMed citation" xref: CiteXplore:16212709 "PubMed citation" xref: CiteXplore:15707677 "PubMed citation" xref: CiteXplore:11851194 "PubMed citation" xref: CiteXplore:17504235 "PubMed citation" xref: CiteXplore:12769614 "PubMed citation" xref: KEGG COMPOUND:C00745 "KEGG COMPOUND" xref: KEGG COMPOUND:54-11-5 "CAS Registry Number" xref: ChemIDplus:54-11-5 "CAS Registry Number" xref: PDBeChem:NCT "PDBeChem" is_a: CHEBI:18723 relationship: is_enantiomer_of CHEBI:39162 relationship: has_role CHEBI:22917 relationship: is_conjugate_base_of CHEBI:59806 relationship: has_role CHEBI:50905 relationship: has_role CHEBI:50910 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:47958 [Term] id: CHEBI:63860 name: (S)-nicotinium N-alpha-D-glucosiduronate def: "An N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine." [] synonym: "1-(alpha-D-glucopyranuronosyl)-3-[(2S)-1-methylpyrrolidin-2-yl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotine glucuronide" RELATED [ChemIDplus:] synonym: "nicotine N-glucuronide" RELATED [ChEBI:] synonym: "3,4,5-trihydroxy-6-[5-(1-methylpyrrolidin-2-yl)pyridin-1-yl]-oxane-2-carboxylate" RELATED [HMDB:] synonym: "(S)-1-alpha-D-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt" RELATED [ChemIDplus:] synonym: "C16H22N2O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAWAIULJDYFLPD-SOAFEQHCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11201307 "PubMed citation" xref: CiteXplore:11846386 "PubMed citation" xref: CiteXplore:21497036 "PubMed citation" xref: ChemIDplus:152306-59-7 "CAS Registry Number" xref: CiteXplore:15265511 "PubMed citation" xref: CiteXplore:7902257 "PubMed citation" xref: HMDB:HMDB01272 "HMDB" is_a: CHEBI:35284 relationship: has_functional_parent CHEBI:17688 is_a: CHEBI:36979 relationship: has_role CHEBI:25212 [Term] id: CHEBI:28313 name: nornicotine alt_id: CHEBI:25594 alt_id: CHEBI:7634 def: "A pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen." [] synonym: "1'-demethyl nicotine" RELATED [ChemIDplus:] synonym: "l-nor-nicotine" RELATED [ChemIDplus:] synonym: "(S)-1'-demethylnicotine" RELATED [NIST Chemistry WebBook:] synonym: "S-(-)-nornicotine" RELATED [NIST Chemistry WebBook:] synonym: "3-[(2S)-pyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nornicotine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN[C@@H](C1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYKUKUCHPMASKF-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14787458 "PubMed citation" xref: Reaxys:81966 "Reaxys Registry Number" xref: CiteXplore:12642152 "PubMed citation" xref: ChEMBL:100116 "ChEMBL COMPOUND" xref: Beilstein:81966 "Beilstein Registry Number" xref: CiteXplore:16192354 "PubMed citation" xref: CiteXplore:17146768 "PubMed citation" xref: CiteXplore:15387581 "PubMed citation" xref: CiteXplore:16018761 "PubMed citation" xref: CiteXplore:11755112 "PubMed citation" xref: CiteXplore:14757175 "PubMed citation" xref: CiteXplore:11105939 "PubMed citation" xref: CiteXplore:16014706 "PubMed citation" xref: CiteXplore:20977974 "PubMed citation" xref: NIST Chemistry WebBook:494-97-3 "CAS Registry Number" xref: CiteXplore:11354387 "PubMed citation" xref: CiteXplore:7799396 "PubMed citation" xref: CiteXplore:17399881 "PubMed citation" xref: CiteXplore:16135656 "PubMed citation" xref: CiteXplore:12815102 "PubMed citation" xref: CiteXplore:9149378 "PubMed citation" xref: CiteXplore:11779039 "PubMed citation" xref: CiteXplore:17117792 "PubMed citation" xref: ChemIDplus:494-97-3 "CAS Registry Number" xref: KEGG COMPOUND:494-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C06524 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:18723 is_a: CHEBI:26416 is_a: CHEBI:26456 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:47958 [Term] id: CHEBI:39162 name: (R)-nicotine def: "A nicotine that has formula C10H14N2." [] synonym: "d-nicotine" RELATED [ChemIDplus:] synonym: "pseudonicotine" RELATED [ChemIDplus:] synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-nicotine" RELATED [ChemIDplus:] synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:106228 "ChEMBL COMPOUND" xref: Beilstein:82110 "Beilstein Registry Number" xref: ChemIDplus:25162-00-9 "CAS Registry Number" xref: ChemIDplus:4666243 "Beilstein Registry Number" is_a: CHEBI:18723 relationship: is_enantiomer_of CHEBI:17688 [Term] id: CHEBI:30734 name: nicotine N(1')-oxide def: "A pyrrolidine N-oxide that has formula C10H14N2O." [] synonym: "Nicotine 1-N-oxide" RELATED [ChemIDplus:] synonym: "3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine" RELATED [ChEBI:] synonym: "1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate" RELATED [ChEBI:] synonym: "Nicotine-1'-N-oxide" RELATED [ChemIDplus:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[N+]1([O-])CCCC1c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RWFBQHICRCUQJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63551-14-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:18723 is_a: CHEBI:46772 [Term] id: CHEBI:2443 name: actinidine def: "A cyclopentapyridine that has formula C10H13N." [] synonym: "Actinidine" EXACT [KEGG COMPOUND:] synonym: "(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCc2c(C)cncc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQQRIUYLMXDPP-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09910 "KEGG COMPOUND" xref: KEGG COMPOUND:524-03-8 "CAS Registry Number" xref: Beilstein:81308 "Beilstein Registry Number" is_a: CHEBI:37940 is_a: CHEBI:26416 [Term] id: CHEBI:26921 name: tetrahydropyridine synonym: "tetrahydropyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:26145 name: piperideine synonym: "tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:26921 [Term] id: CHEBI:47858 name: 1-piperideine alt_id: CHEBI:19091 alt_id: CHEBI:8237 def: "A piperideine that has formula C5H9N." [] synonym: "1-Piperideine" EXACT [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperideine" RELATED [KEGG COMPOUND:] synonym: "Delta(1)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "C5H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCN=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWKUKQRKVCMOLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:485913 "Gmelin Registry Number" xref: ChemIDplus:505-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C06181 "KEGG COMPOUND" xref: NIST Chemistry WebBook:505-18-0 "CAS Registry Number" xref: Beilstein:103492 "Beilstein Registry Number" is_a: CHEBI:26145 [Term] id: CHEBI:49015 name: 1-piperideine-6-carboxylic acid alt_id: CHEBI:682 alt_id: CHEBI:865 def: "A 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position." [] synonym: "2,3,4,5-tetrahydro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Delta(1)-piperidine-6-carboxylic acid" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3038-89-9 "CAS Registry Number" is_a: CHEBI:26921 relationship: has_parent_hydride CHEBI:47858 relationship: is_conjugate_acid_of CHEBI:16987 [Term] id: CHEBI:49014 name: (S)-1-piperideine-6-carboxylic acid def: "The (S)-enantiomer of 1-piperideine-6-carboxylic acid." [] synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" RELATED [UniProt:] synonym: "Delta(1)-piperideine-6-L-carboxylic acid" RELATED [ChEBI:] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00450 "KEGG COMPOUND" is_a: CHEBI:49015 relationship: is_conjugate_acid_of CHEBI:58769 [Term] id: CHEBI:47859 name: 2-piperideine def: "A piperideine that has formula C5H9N." [] synonym: "1,2,3,4-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "C1CNC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSWICNJIUPRZIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1560244 "Beilstein Registry Number" is_a: CHEBI:26145 [Term] id: CHEBI:47860 name: 3-piperideine def: "A piperideine that has formula C5H9N." [] synonym: "1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydropyridine" RELATED [ChemIDplus:] synonym: "Delta(3)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "C1CC=CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTAHXMZRJCZXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:694-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:694-05-3 "CAS Registry Number" xref: Gmelin:25957 "Gmelin Registry Number" xref: Beilstein:103392 "Beilstein Registry Number" is_a: CHEBI:26145 [Term] id: CHEBI:47046 name: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:26921 [Term] id: CHEBI:10056 name: xanomeline def: "A tetrahydropyridine that has formula C14H23N3OS." [] synonym: "Xanomeline" EXACT [KEGG COMPOUND:] synonym: "LY 246708" RELATED [IUPHAR:] synonym: "5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "xanomeline" RELATED INN [ChemIDplus:] synonym: "C14H23N3OS" RELATED FORMULA [ChEBI:] synonym: "C14H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCOc1nsnc1C1=CCCN(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOLJIIDDOBNFHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP384288 "Patent" xref: Patent:US5043345 "Patent" xref: ChemIDplus:131986-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C11767 "KEGG COMPOUND" xref: KEGG COMPOUND:131986-45-3 "CAS Registry Number" xref: ChEMBL:126653 "ChEMBL COMPOUND" xref: Patent:WO9429303 "Patent" xref: KEGG DRUG:D06330 "KEGG DRUG" xref: Beilstein:5480228 "Beilstein Registry Number" relationship: has_role CHEBI:38325 relationship: has_role CHEBI:35941 is_a: CHEBI:38099 is_a: CHEBI:26921 [Term] id: CHEBI:2372 name: acalyphin def: "A tetrahydropyridine that has formula C14H20N2O9." [] synonym: "3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Acalyphin" EXACT [KEGG COMPOUND:] synonym: "3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile," RELATED [ChemIDplus:] synonym: "C14H20N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)N(C)C(O)C1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13?,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZRKNNXRNBTODR-LDHCLACESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08324 "KEGG COMPOUND" xref: KEGG COMPOUND:81861-72-5 "CAS Registry Number" is_a: CHEBI:22798 is_a: CHEBI:26921 [Term] id: CHEBI:59533 name: 6-acetyl-2,3,4,5-tetrahydropyridine def: "A tetrahydropyridine compound, bearing an acetyl group in the 6-position." [] synonym: "1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNZWXNKZMHJXNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:27300-27-2 "CAS Registry Number" xref: Beilstein:1446593 "Beilstein Registry Number" xref: ChemIDplus:27300-27-2 "CAS Registry Number" is_a: CHEBI:26921 relationship: is_tautomer_of CHEBI:59534 [Term] id: CHEBI:59534 name: 6-acetyl-1,2,3,4-tetrahydropyridine def: "A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533" [] synonym: "2-Acetyltetrahydropyridine" RELATED [ChemIDplus:] synonym: "1-(1,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRAOWRVFLSYJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1524359 "Beilstein Registry Number" xref: ChemIDplus:25343-57-1 "CAS Registry Number" is_a: CHEBI:26921 relationship: is_tautomer_of CHEBI:59533 [Term] id: CHEBI:27306 name: vitamin B6 synonym: "vitamina B6" RELATED [ChEBI:] synonym: "Vitamin B6" EXACT [ChEBI:] synonym: "vitamin B-6" RELATED [JCBN:] synonym: "vitamine B6" RELATED [ChEBI:] is_a: CHEBI:26421 relationship: has_role CHEBI:27314 [Term] id: CHEBI:36979 name: N-glycosylpyridine synonym: "N-glycosylpyridines" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:26421 [Term] id: CHEBI:47896 name: pyridine nucleoside synonym: "pyridine nucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 is_a: CHEBI:36979 [Term] id: CHEBI:46242 name: 1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione is_a: CHEBI:47896 [Term] id: CHEBI:44355 name: (3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide is_a: CHEBI:47896 [Term] id: CHEBI:55458 name: 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide def: "A pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." [] synonym: "Reduced nicotinamide riboside" RELATED [KEGG COMPOUND:] synonym: "1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide" EXACT [KEGG COMPOUND:] synonym: "1-(beta-D-ribofuranosyl)-1,4-dihydropyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAKBMGXNXXXBFE-TURQNECASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15497 "KEGG COMPOUND" xref: Beilstein:487793 "Beilstein Registry Number" is_a: CHEBI:50075 is_a: CHEBI:47896 [Term] id: CHEBI:38183 name: pyridone synonym: "pyridones" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:45303 name: 4-(3,5-dimethylphenoxy)-5-\{[(furan-2-ylmethyl)sulfanyl]methyl\}-3-iodo-6-methylpyridin-2(1H)-one is_a: CHEBI:38183 is_a: CHEBI:24129 [Term] id: CHEBI:38189 name: pyridine N-oxides is_a: CHEBI:26421 is_a: CHEBI:35580 [Term] id: CHEBI:29136 name: pyridine N-oxide def: "The pyridine N-oxide derived from the parent pyridine." [] synonym: "pyridine-1-oxide" RELATED [ChemIDplus:] synonym: "PY N-oxide" RELATED [ChEBI:] synonym: "pyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine oxide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-N-oxide" RELATED [ChemIDplus:] synonym: "C5H5NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[O-][n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILVXOBCQQYKLDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2087 "MetaCyc" xref: NIST Chemistry WebBook:694-59-7 "CAS Registry Number" xref: Beilstein:105257 "Beilstein Registry Number" xref: ChemIDplus:694-59-7 "CAS Registry Number" xref: Wikipedia:Pyridine-N-oxide "Wikipedia" xref: Reaxys:105257 "Reaxys Registry Number" is_a: CHEBI:38189 [Term] id: CHEBI:36584 name: pyridine-2-thiol N-oxide def: "A pyridinethiol that has formula C5H5NOS." [] synonym: "2-pyridinethiol, 1-oxide" RELATED [ChemIDplus:] synonym: "pyridine-2-thiol-1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-thiol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxido-2-pyridinyl hydrosulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptopyridine-N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-thiol N-oxide" EXACT [ChemIDplus:] synonym: "2-mercaptopyridine monoxide" RELATED [ChemIDplus:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "[O-][n+]1ccccc1S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGVVTMRZYROCTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:880122 "ChEMBL COMPOUND" xref: ChemIDplus:1121-31-9 "CAS Registry Number" xref: Beilstein:906983 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1121-31-9 "CAS Registry Number" relationship: is_tautomer_of CHEBI:36578 is_a: CHEBI:38189 is_a: CHEBI:38205 [Term] id: CHEBI:43825 name: 2-\{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:38189 is_a: CHEBI:37143 is_a: CHEBI:38418 relationship: is_enantiomer_of CHEBI:43899 [Term] id: CHEBI:43899 name: 2-\{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:38418 is_a: CHEBI:38189 is_a: CHEBI:37143 relationship: is_enantiomer_of CHEBI:43825 [Term] id: CHEBI:38193 name: phenylpyridine synonym: "phenylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:38196 name: hydroxymethylpyridine synonym: "hydroxymethylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:38198 name: aminoalkylpyridine synonym: "aminoalkylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:47289 name: 6-chloro-1-(2-\{[(5-chloro-1-benzothiophen-3-yl)methyl]amino\}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:38836 is_a: CHEBI:36683 is_a: CHEBI:38314 is_a: CHEBI:38198 [Term] id: CHEBI:47355 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:48435 is_a: CHEBI:37141 is_a: CHEBI:38198 [Term] id: CHEBI:47354 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:37141 is_a: CHEBI:38669 is_a: CHEBI:38198 [Term] id: CHEBI:38204 name: pyridinethione synonym: "pyridinethiones" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:38205 name: pyridinethiol synonym: "pyridinethiols" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:38207 name: aminopyridine def: "Compounds containing a pyridine skeleton substituted by one or more amine groups." [] synonym: "aminopyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:43717 name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:46848 is_a: CHEBI:38207 is_a: CHEBI:38932 [Term] id: CHEBI:47284 name: 1-(2-\{[(6-amino-2-methylpyridin-3-yl)methyl]amino\}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38207 [Term] id: CHEBI:50122 name: rosiglitazone def: "A thiazolidenedione that has formula C18H19N3O3S." [] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "rosiglitazonum" RELATED INN [ChEBI:] synonym: "rosiglitazone" RELATED INN [ChemIDplus:] synonym: "BRL-49653" RELATED [ChemIDplus:] synonym: "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "rosiglitazona" RELATED INN [ChEBI:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Rosiglitazone "Wikipedia" xref: Beilstein:7082202 "Beilstein Registry Number" xref: ChEMBL:120027 "ChEMBL COMPOUND" xref: Patent:US5002953 "Patent" xref: ChemIDplus:122320-73-4 "CAS Registry Number" xref: Patent:EP306228 "Patent" is_a: CHEBI:38207 relationship: has_role CHEBI:50864 is_a: CHEBI:50990 [Term] id: CHEBI:50123 name: (+)-rosiglitazone def: "A rosiglitazone that has formula C18H19N3O3S." [] synonym: "(5R)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7082203 "Beilstein Registry Number" xref: DrugBank:DB00412 "DrugBank" xref: ChEMBL:300565 "ChEMBL COMPOUND" is_a: CHEBI:50122 relationship: is_enantiomer_of CHEBI:50125 [Term] id: CHEBI:50125 name: (-)-rosiglitazone alt_id: CHEBI:50124 alt_id: CHEBI:41217 def: "A rosiglitazone that has formula C18H19N3O3S." [] synonym: "(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:300564 "ChEMBL COMPOUND" xref: DrugBank:DB00412 "DrugBank" xref: Beilstein:7082204 "Beilstein Registry Number" xref: PDBeChem:BRL "PDBeChem" relationship: is_enantiomer_of CHEBI:50123 is_a: CHEBI:50122 [Term] id: CHEBI:51598 name: diaminopyridine def: "Compounds containing a pyridine skeleton substituted by two amine groups." [] synonym: "diaminopyridines" RELATED [ChEBI:] is_a: CHEBI:38207 [Term] id: CHEBI:51599 name: 2,4-diaminopyridine def: "A diaminopyridine that has formula C5H7N3." [] synonym: "2,4-Pyridinediamine" RELATED [ChemIDplus:] synonym: "pyridine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccnc(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=IFFLKGMDBKQMAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:108514 "Beilstein Registry Number" xref: ChEMBL:310354 "ChEMBL COMPOUND" xref: ChemIDplus:461-88-1 "CAS Registry Number" is_a: CHEBI:51598 [Term] id: CHEBI:38208 name: aminoacylpyridine synonym: "aminoacylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:39173 name: chloropyridine def: "Compounds containing a pyridine nucleus substituted with one or more chlorine atoms." [] synonym: "chloropyridines" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:36683 [Term] id: CHEBI:39172 name: monochloropyridine is_a: CHEBI:39173 [Term] id: CHEBI:39174 name: 2-chloropyridine def: "A monochloropyridine that has formula C5H4ClN." [] synonym: "alpha-chloropyridine" RELATED [NIST Chemistry WebBook:] synonym: "o-chloropyridine" RELATED [ChemIDplus:] synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4ClN" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKDGRDCXVWSXDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130818 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-09-1 "CAS Registry Number" xref: Beilstein:105788 "Beilstein Registry Number" xref: ChEMBL:568103 "ChEMBL COMPOUND" xref: ChemIDplus:109-09-1 "CAS Registry Number" is_a: CHEBI:39172 [Term] id: CHEBI:34377 name: 4-(1-benzofuran-2-yl)pyridine def: "A 1-benzofuran that has formula C13H9NO." [] synonym: "2-(4-Pyridyl)benzofuran" RELATED [ChemIDplus:] synonym: "Pyridarone" RELATED [KEGG COMPOUND:] synonym: "4-(1-benzofuran-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Benzofuranyl)pyridine" RELATED [KEGG COMPOUND:] synonym: "C13H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2oc(cc2c1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGTULKCVKOMQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:909583 "Beilstein Registry Number" xref: KEGG COMPOUND:7035-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C14591 "KEGG COMPOUND" xref: ChemIDplus:7035-04-3 "CAS Registry Number" is_a: CHEBI:38830 is_a: CHEBI:26421 relationship: has_role CHEBI:35469 [Term] id: CHEBI:46909 name: pyrimidylpyridine synonym: "pyrimidylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:39447 [Term] id: CHEBI:47462 name: 5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine is_a: CHEBI:36683 is_a: CHEBI:38338 is_a: CHEBI:46909 [Term] id: CHEBI:40286 name: 6-[(S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine is_a: CHEBI:46848 is_a: CHEBI:25477 is_a: CHEBI:38314 is_a: CHEBI:26421 [Term] id: CHEBI:40012 name: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one is_a: CHEBI:38669 is_a: CHEBI:38777 is_a: CHEBI:26421 [Term] id: CHEBI:41804 name: (5-pyridin-3-ylfuran-2-yl)methanamine def: "A ring assembly that has formula C10H10N2O." [] synonym: "(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE" RELATED [PDBeChem:] synonym: "1-(5-pyridin-3-ylfuran-2-yl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O" RELATED FORMULA [ChEBI:] synonym: "NCc1ccc(o1)-c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9901774 "Beilstein Registry Number" xref: PDBeChem:D3G "PDBeChem" xref: ChEMBL:399641 "ChEMBL COMPOUND" is_a: CHEBI:24129 is_a: CHEBI:26421 is_a: CHEBI:36820 [Term] id: CHEBI:47810 name: C-glycosylpyridine synonym: "C-glycosylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:20857 [Term] id: CHEBI:47733 name: 4-\{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl\}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine is_a: CHEBI:26144 is_a: CHEBI:38338 is_a: CHEBI:26421 [Term] id: CHEBI:40262 name: 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is_a: CHEBI:38670 is_a: CHEBI:26421 [Term] id: CHEBI:48634 name: pyridylpiperidine synonym: "pyridylpiperidines" RELATED [ChEBI:] is_a: CHEBI:48585 is_a: CHEBI:26421 [Term] id: CHEBI:41404 name: (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one is_a: CHEBI:48891 is_a: CHEBI:26421 [Term] id: CHEBI:8768 name: rabeprazole def: "A sulfoxide that has formula C18H21N3O3S." [] synonym: "Clofezone" RELATED [ChemIDplus:] synonym: "Rabeprazole" EXACT [KEGG COMPOUND:] synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "rabeprazole" RELATED INN [ChEBI:] synonym: "C18H21N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07864 "KEGG COMPOUND" xref: ChEMBL:322203 "ChEMBL COMPOUND" xref: DrugBank:DB01129 "DrugBank" xref: Beilstein:8159014 "Beilstein Registry Number" xref: ChemIDplus:117976-89-3 "CAS Registry Number" xref: KEGG COMPOUND:117976-89-3 "CAS Registry Number" xref: Wikipedia:Rabeprazole "Wikipedia" is_a: CHEBI:22715 relationship: has_role CHEBI:49200 is_a: CHEBI:35813 is_a: CHEBI:26421 relationship: has_role CHEBI:49201 relationship: is_conjugate_acid_of CHEBI:49199 [Term] id: CHEBI:50075 name: dihydropyridine synonym: "dihydropyridines" RELATED [ChEBI:] synonym: "dihydropyridine" EXACT [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:7565 name: nifedipine def: "A dihydropyridine that has formula C17H18N2O6." [] synonym: "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester" RELATED [ChemIDplus:] synonym: "Procardia" RELATED BRAND_NAME [DrugBank:] synonym: "nifedipinum" RELATED INN [ChemIDplus:] synonym: "nifedipine" RELATED INN [ChemIDplus:] synonym: "Nifedipres" RELATED BRAND_NAME [DrugBank:] synonym: "Nifecor" RELATED BRAND_NAME [DrugBank:] synonym: "Adalat" RELATED BRAND_NAME [DrugBank:] synonym: "Coracten" RELATED BRAND_NAME [DrugBank:] synonym: "Nifedipine" EXACT [KEGG COMPOUND:] synonym: "nifedipino" RELATED INN [ChemIDplus:] synonym: "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Adapine" RELATED BRAND_NAME [DrugBank:] synonym: "Nifecard" RELATED BRAND_NAME [DrugBank:] synonym: "C17H18N2O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYIMSNHJOBLJNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21829-25-4 "CAS Registry Number" xref: NIST Chemistry WebBook:21829-25-4 "CAS Registry Number" xref: ChEMBL:519596 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07266 "KEGG COMPOUND" xref: DrugBank:DB01115 "DrugBank" xref: Beilstein:497773 "Beilstein Registry Number" xref: Wikipedia:Nifedipine "Wikipedia" xref: KEGG DRUG:D00437 "KEGG DRUG" xref: KEGG COMPOUND:21829-25-4 "CAS Registry Number" is_a: CHEBI:50075 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35620 [Term] id: CHEBI:2668 name: amlodipine def: "A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina." [] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "Amlodipine Free Base" RELATED [DrugBank:] synonym: "amlodipine" RELATED INN [KEGG DRUG:] synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:88150-42-9 "CAS Registry Number" xref: Beilstein:3570229 "Beilstein Registry Number" xref: KEGG DRUG:D07450 "KEGG DRUG" xref: Patent:EP89167 "Patent" xref: KEGG COMPOUND:C06825 "KEGG COMPOUND" xref: DrugBank:88150-42-9 "CAS Registry Number" xref: Wikipedia:Amlodipine "Wikipedia" xref: DrugBank:DB00381 "DrugBank" xref: ChEMBL:518414 "ChEMBL COMPOUND" xref: KEGG COMPOUND:88150-42-9 "CAS Registry Number" xref: Patent:US4572909 "Patent" xref: ChemIDplus:88150-42-9 "CAS Registry Number" is_a: CHEBI:50075 is_a: CHEBI:36683 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35620 [Term] id: CHEBI:53795 name: (R)-amlodipine def: "The (4R)-enantiomer of amlodipine." [] synonym: "3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00381 "DrugBank" xref: Beilstein:5857142 "Beilstein Registry Number" is_a: CHEBI:2668 relationship: is_enantiomer_of CHEBI:53796 [Term] id: CHEBI:53796 name: (S)-amlodipine def: "The (4S)-enantiomer of amlodipine." [] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00381 "DrugBank" xref: Beilstein:5857143 "Beilstein Registry Number" is_a: CHEBI:2668 relationship: is_enantiomer_of CHEBI:53795 [Term] id: CHEBI:31399 name: cilnidipine alt_id: CHEBI:551341 def: "A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive." [] synonym: "2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cilnidipine" RELATED INN [ChemIDplus:] synonym: "(+-)-(E)-cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "C27H28N2O7" RELATED FORMULA [ChEBI:] synonym: "COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJEBULYHNRNJTE-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01173 "KEGG DRUG" xref: Patent:US4672068 "Patent" xref: Patent:EP161877 "Patent" xref: ChemIDplus:132203-70-4 "CAS Registry Number" xref: Wikipedia:Cilnidipine "Wikipedia" is_a: CHEBI:50075 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35554 [Term] id: CHEBI:585948 name: felodipine alt_id: CHEBI:4996 alt_id: CHEBI:49383 def: "The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris." [] synonym: "4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester" RELATED [ChEBI:] synonym: "(+-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "felodipina" RELATED INN [ChemIDplus:] synonym: "3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "felodipinum" RELATED INN [ChemIDplus:] synonym: "felodipine" RELATED INN [ChemIDplus:] synonym: "FELODIPINE" EXACT [PDBeChem:] synonym: "C18H19Cl2NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H19Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:72509-76-3 "CAS Registry Number" xref: Wikipedia:Felodipine "Wikipedia" xref: ChEMBL:505365 "ChEMBL COMPOUND" xref: Reaxys:4331472 "Reaxys Registry Number" xref: KEGG DRUG:D00319 "KEGG DRUG" xref: ChemIDplus:72509-76-3 "CAS Registry Number" xref: ChEMBL:18457386 "PubMed citation" xref: Patent:EP7293 "Patent" xref: KEGG DRUG:72509-76-3 "CAS Registry Number" xref: Patent:US4264611 "Patent" xref: DrugBank:DB01023 "DrugBank" xref: PDBeChem:225 "PDBeChem" is_a: CHEBI:50075 is_a: CHEBI:36683 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38070 [Term] id: CHEBI:7575 name: nimodipine def: "A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm." [] synonym: "Nimotop" RELATED BRAND_NAME [ChemIDplus:] synonym: "BAY e 9736" RELATED [ChemIDplus:] synonym: "Periplum" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "nimodipine" RELATED INN [ChemIDplus:] synonym: "nimodipinum" RELATED INN [ChemIDplus:] synonym: "nimodipino" RELATED INN [ChemIDplus:] synonym: "isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate" RELATED [ChEBI:] synonym: "2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester" RELATED [ChEBI:] synonym: "isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "Nimodipine" EXACT [KEGG COMPOUND:] synonym: "C21H26N2O7" RELATED FORMULA [ChEBI:] synonym: "COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12137606 "PubMed citation" xref: CiteXplore:8519001 "PubMed citation" xref: CiteXplore:17110283 "PubMed citation" xref: DrugBank:DB00393 "DrugBank" xref: KEGG DRUG:D00438 "KEGG DRUG" xref: CiteXplore:22300914 "PubMed citation" xref: CiteXplore:21869451 "PubMed citation" xref: Patent:DE2117571 "Patent" xref: CiteXplore:22262041 "PubMed citation" xref: CiteXplore:16180362 "PubMed citation" xref: Reaxys:459792 "Reaxys Registry Number" xref: KEGG COMPOUND:C07267 "KEGG COMPOUND" xref: ChemIDplus:66085-59-4 "CAS Registry Number" xref: NIST Chemistry WebBook:66085-59-4 "CAS Registry Number" xref: KEGG COMPOUND:66085-59-4 "CAS Registry Number" xref: Patent:US3799934 "Patent" xref: Wikipedia:Nimodipine "Wikipedia" xref: ChEMBL:465248 "ChEMBL COMPOUND" is_a: CHEBI:50075 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35554 [Term] id: CHEBI:32692 name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one def: "A nitrosamine that has formula C10H13N3O2." [] synonym: "NNK (carcinogen)" RELATED [ChemIDplus:] synonym: "4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "C10H13N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCCC(=O)c1cccnc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64091-91-4 "CAS Registry Number" xref: ChemIDplus:3548355 "Beilstein Registry Number" is_a: CHEBI:35803 is_a: CHEBI:26421 [Term] id: CHEBI:4885 name: ethionamide def: "A thiocarboxamide that has formula C8H10N2S." [] synonym: "Ethinamide" RELATED [DrugBank:] synonym: "Ethyonomide" RELATED [DrugBank:] synonym: "ethionamidum" RELATED INN [ChemIDplus:] synonym: "Etionamid" RELATED [DrugBank:] synonym: "ETH" RELATED [DrugBank:] synonym: "etionamida" RELATED INN [ChemIDplus:] synonym: "2-ethylpyridine-4-carbothioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethioniamide" RELATED [DrugBank:] synonym: "Ethylisothiamide" RELATED [DrugBank:] synonym: "Etionamide" RELATED [DrugBank:] synonym: "ETP" RELATED [DrugBank:] synonym: "Trecator" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ethionamide" EXACT [KEGG COMPOUND:] synonym: "Etioniamid" RELATED [DrugBank:] synonym: "C8H10N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cc(ccn1)C(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07665 "KEGG COMPOUND" xref: Beilstein:116474 "Beilstein Registry Number" xref: DrugBank:DB00609 "DrugBank" xref: Patent:GB800250 "Patent" xref: Wikipedia:Ethionamide "Wikipedia" xref: KEGG COMPOUND:536-33-4 "CAS Registry Number" xref: ChEMBL:474005 "ChEMBL COMPOUND" xref: KEGG DRUG:D00591 "KEGG DRUG" xref: ChemIDplus:536-33-4 "CAS Registry Number" is_a: CHEBI:26421 is_a: CHEBI:47956 relationship: has_role CHEBI:33231 relationship: has_role CHEBI:35679 relationship: has_role CHEBI:50185 [Term] id: CHEBI:7772 name: omeprazole def: "A sulfoxide having 3-methoxybenzimidazol-3-yl and 4-methoxy-3,5-dimethylpyridin-2-ylmethyl groups attached to the sulfur." [] synonym: "Sanamidol" RELATED BRAND_NAME [DrugBank:] synonym: "Ulceral" RELATED BRAND_NAME [DrugBank:] synonym: "omeprazole" RELATED INN [ChemIDplus:] synonym: "OMZ" RELATED [DrugBank:] synonym: "Olit" RELATED BRAND_NAME [ChEBI:] synonym: "Omapren" RELATED BRAND_NAME [DrugBank:] synonym: "Prazidec" RELATED BRAND_NAME [DrugBank:] synonym: "Danlox" RELATED BRAND_NAME [DrugBank:] synonym: "Losec" RELATED BRAND_NAME [DrugBank:] synonym: "omeprazol" RELATED INN [ChemIDplus:] synonym: "OMEP" RELATED [DrugBank:] synonym: "Audazol" RELATED BRAND_NAME [DrugBank:] synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Antra" RELATED BRAND_NAME [DrugBank:] synonym: "OMP" RELATED [DrugBank:] synonym: "Ulcesep" RELATED BRAND_NAME [DrugBank:] synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" RELATED [ChEBI:] synonym: "Ceprandal" RELATED BRAND_NAME [DrugBank:] synonym: "Elgam" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrimut" RELATED BRAND_NAME [DrugBank:] synonym: "Indurgan" RELATED BRAND_NAME [DrugBank:] synonym: "omeprazolum" RELATED INN [ChemIDplus:] synonym: "Inhibitron" RELATED BRAND_NAME [DrugBank:] synonym: "Ultop" RELATED BRAND_NAME [DrugBank:] synonym: "Procelac" RELATED BRAND_NAME [DrugBank:] synonym: "Belmazol" RELATED BRAND_NAME [DrugBank:] synonym: "Omebeta" RELATED BRAND_NAME [DrugBank:] synonym: "Emeproton" RELATED BRAND_NAME [DrugBank:] synonym: "Gasec" RELATED BRAND_NAME [DrugBank:] synonym: "Desec" RELATED BRAND_NAME [DrugBank:] synonym: "C17H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18793272 "PubMed citation" xref: CiteXplore:19801857 "PubMed citation" xref: CiteXplore:18818790 "PubMed citation" xref: CiteXplore:16259581 "PubMed citation" xref: CiteXplore:13680386 "PubMed citation" xref: CiteXplore:11700946 "PubMed citation" xref: Wikipedia:Omeprazole "Wikipedia" xref: CiteXplore:18448060 "PubMed citation" xref: CiteXplore:18416943 "PubMed citation" xref: CiteXplore:19327607 "PubMed citation" xref: CiteXplore:18498918 "PubMed citation" xref: CiteXplore:11404722 "PubMed citation" xref: CiteXplore:11568514 "PubMed citation" xref: CiteXplore:11060758 "PubMed citation" xref: CiteXplore:11962536 "PubMed citation" xref: CiteXplore:11903739 "PubMed citation" xref: CiteXplore:19176055 "PubMed citation" xref: CiteXplore:11395292 "PubMed citation" xref: KEGG COMPOUND:C07324 "KEGG COMPOUND" xref: Patent:US5693818 "Patent" xref: DrugBank:DB00338 "DrugBank" xref: CiteXplore:14708212 "PubMed citation" xref: CiteXplore:19150046 "PubMed citation" xref: CiteXplore:16129922 "PubMed citation" xref: CiteXplore:12495367 "PubMed citation" xref: CiteXplore:19470853 "PubMed citation" xref: CiteXplore:18366242 "PubMed citation" xref: CiteXplore:18616070 "PubMed citation" xref: CiteXplore:11208500 "PubMed citation" xref: CiteXplore:15125696 "PubMed citation" xref: CiteXplore:15684503 "PubMed citation" xref: CiteXplore:16380990 "PubMed citation" xref: CiteXplore:12072663 "PubMed citation" xref: CiteXplore:18520598 "PubMed citation" xref: CiteXplore:12135028 "PubMed citation" xref: CiteXplore:17049542 "PubMed citation" xref: CiteXplore:11304936 "PubMed citation" xref: CiteXplore:19434360 "PubMed citation" xref: CiteXplore:19383986 "PubMed citation" xref: CiteXplore:11774962 "PubMed citation" xref: CiteXplore:15586641 "PubMed citation" xref: CiteXplore:19166730 "PubMed citation" xref: CiteXplore:17532167 "PubMed citation" xref: ChemIDplus:73590-58-6 "CAS Registry Number" xref: Patent:US4255431 "Patent" xref: CiteXplore:18294333 "PubMed citation" xref: CiteXplore:15707461 "PubMed citation" xref: CiteXplore:18571645 "PubMed citation" xref: CiteXplore:14725575 "PubMed citation" xref: CiteXplore:19517893 "PubMed citation" xref: CiteXplore:16080278 "PubMed citation" xref: CiteXplore:11459434 "PubMed citation" xref: CiteXplore:15774534 "PubMed citation" xref: CiteXplore:15598025 "PubMed citation" xref: CiteXplore:19746659 "PubMed citation" xref: CiteXplore:16397810 "PubMed citation" xref: CiteXplore:19236757 "PubMed citation" xref: CiteXplore:16440530 "PubMed citation" xref: CiteXplore:12235248 "PubMed citation" xref: KEGG DRUG:D00455 "KEGG DRUG" xref: Beilstein:3628192 "Beilstein Registry Number" xref: CiteXplore:11321383 "PubMed citation" xref: CiteXplore:15004262 "PubMed citation" xref: CiteXplore:17384694 "PubMed citation" xref: CiteXplore:11807212 "PubMed citation" xref: CiteXplore:19796313 "PubMed citation" xref: CiteXplore:16276979 "PubMed citation" xref: ChEMBL:519601 "ChEMBL COMPOUND" xref: Patent:EP5129 "Patent" xref: Reaxys:3628192 "Reaxys Registry Number" xref: CiteXplore:19937171 "PubMed citation" xref: CiteXplore:14616415 "PubMed citation" xref: CiteXplore:16386527 "PubMed citation" xref: CiteXplore:16998872 "PubMed citation" xref: CiteXplore:12683615 "PubMed citation" xref: CiteXplore:11851112 "PubMed citation" xref: CiteXplore:11210716 "PubMed citation" is_a: CHEBI:22715 is_a: CHEBI:26421 relationship: has_part CHEBI:50275 is_a: CHEBI:35813 relationship: has_role CHEBI:49200 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:50183 relationship: has_role CHEBI:35623 is_a: CHEBI:35618 [Term] id: CHEBI:63840 name: 5'-hydroxyomeprazole def: "A sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group." [] synonym: "5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole" RELATED [ChemIDplus:] synonym: "Hydroxyomeprazole" RELATED [ChemIDplus:] synonym: "(4-methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N3O4S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=CMZHQFXXAAIBKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9916309 "PubMed citation" xref: CiteXplore:7781266 "PubMed citation" xref: CiteXplore:8550990 "PubMed citation" xref: Reaxys:8439890 "Reaxys Registry Number" xref: CiteXplore:19166730 "PubMed citation" xref: ChemIDplus:92340-57-3 "CAS Registry Number" xref: CiteXplore:21546194 "PubMed citation" is_a: CHEBI:22715 is_a: CHEBI:26421 is_a: CHEBI:35813 is_a: CHEBI:35618 relationship: has_functional_parent CHEBI:7772 relationship: has_role CHEBI:49103 [Term] id: CHEBI:6375 name: lansoprazole def: "A sulfoxide that has formula C16H14F3N3O2S." [] synonym: "Bamalite" RELATED BRAND_NAME [DrugBank:] synonym: "Opiren" RELATED BRAND_NAME [DrugBank:] synonym: "Lanzol" RELATED BRAND_NAME [DrugBank:] synonym: "Lanzul" RELATED BRAND_NAME [ChEBI:] synonym: "2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "lansoprazol" RELATED INN [ChemIDplus:] synonym: "AG 1749" RELATED [DrugBank:] synonym: "Prevacid" RELATED BRAND_NAME [DrugBank:] synonym: "lansoprazolum" RELATED INN [ChemIDplus:] synonym: "Limpidex" RELATED BRAND_NAME [DrugBank:] synonym: "Ogastro" RELATED BRAND_NAME [DrugBank:] synonym: "Lanzopral" RELATED BRAND_NAME [DrugBank:] synonym: "Monolitum" RELATED BRAND_NAME [DrugBank:] synonym: "C16H14F3N3O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105975 "ChEMBL COMPOUND" xref: Beilstein:4333393 "Beilstein Registry Number" xref: KEGG DRUG:D00355 "KEGG DRUG" xref: Patent:US4628098 "Patent" xref: Wikipedia:Lansoprazole "Wikipedia" xref: ChemIDplus:103577-45-3 "CAS Registry Number" xref: Patent:EP174726 "Patent" is_a: CHEBI:22715 is_a: CHEBI:26421 relationship: has_role CHEBI:49200 relationship: has_role CHEBI:49201 is_a: CHEBI:35813 [Term] id: CHEBI:50414 name: methylpyridine synonym: "C6H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:32547 name: 4-methylpyridine def: "A methylpyridine that has formula C6H7N." [] synonym: "4-Mepy" RELATED [IUPAC:] synonym: "4-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-picoline" RELATED [NIST Chemistry WebBook:] synonym: "p-picoline" RELATED [NIST Chemistry WebBook:] synonym: "gamma-picoline" RELATED [NIST Chemistry WebBook:] synonym: "p-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FKNQCJSGGFJEIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-89-4 "CAS Registry Number" xref: Gmelin:2442 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-89-4 "CAS Registry Number" xref: ChEMBL:116150 "ChEMBL COMPOUND" xref: Beilstein:104586 "Beilstein Registry Number" is_a: CHEBI:50414 [Term] id: CHEBI:39922 name: 3-methylpyridine alt_id: CHEBI:39917 alt_id: CHEBI:32546 def: "A methylpyridine that has formula C6H7N." [] synonym: "3-METHYLPYRIDINE" EXACT [PDBeChem:] synonym: "3-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Mepy" RELATED [IUPAC:] synonym: "3-picoline" RELATED [NIST Chemistry WebBook:] synonym: "beta-picoline" RELATED [NIST Chemistry WebBook:] synonym: "m-methylpyridine" RELATED [ChEBI:] synonym: "m-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ITQTTZVARXURQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116154 "ChEMBL COMPOUND" xref: PDBeChem:3MP "PDBeChem" xref: Gmelin:2450 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-99-6 "CAS Registry Number" xref: Beilstein:1366 "Beilstein Registry Number" xref: ChemIDplus:108-99-6 "CAS Registry Number" is_a: CHEBI:50414 [Term] id: CHEBI:50415 name: 2-methylpyridine alt_id: CHEBI:34297 alt_id: CHEBI:32545 def: "A methylpyridine that has formula C6H7N." [] synonym: "2-Methylpyridine" EXACT [KEGG COMPOUND:] synonym: "alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "2-Mepy" RELATED [IUPAC:] synonym: "2-picoline" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "o-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "o-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BSKHPKMHTQYZBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:116167 "ChEMBL COMPOUND" xref: KEGG COMPOUND:109-06-8 "CAS Registry Number" xref: KEGG COMPOUND:C14447 "KEGG COMPOUND" xref: NIST Chemistry WebBook:109-06-8 "CAS Registry Number" xref: ChemIDplus:109-06-8 "CAS Registry Number" xref: Beilstein:104581 "Beilstein Registry Number" xref: Gmelin:2639 "Gmelin Registry Number" is_a: CHEBI:50414 [Term] id: CHEBI:39311 name: pymetrozine def: "A 1,2,4-triazine that has formula C10H11N5O." [] synonym: "(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one" RELATED [ChemIDplus:] synonym: "Pymetrozine" EXACT [ChemIDplus:] synonym: "6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O" RELATED FORMULA [ChEBI:] synonym: "CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1346597 "ChEMBL COMPOUND" xref: Beilstein:7814151 "Beilstein Registry Number" xref: ChemIDplus:123312-89-0 "CAS Registry Number" relationship: has_role CHEBI:22583 is_a: CHEBI:39410 is_a: CHEBI:26421 [Term] id: CHEBI:51066 name: dapiprazole def: "A N-arylpiperazine that has formula C19H27N5." [] synonym: "dapiprazole" RELATED INN [WHO MedNet:] synonym: "dapiprazolum" RELATED INN [WHO MedNet:] synonym: "3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "dapiprazol" RELATED INN [WHO MedNet:] synonym: "5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine" RELATED [ChemIDplus:] synonym: "dapiprazole" RELATED INN [ChemIDplus:] synonym: "C19H27N5" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RFWZESUMWJKKRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4252721 "Patent" xref: Patent:DE2915318 "Patent" xref: ChemIDplus:72822-12-9 "CAS Registry Number" xref: KEGG DRUG:D07775 "KEGG DRUG" xref: Beilstein:839674 "Beilstein Registry Number" xref: DrugBank:DB00298 "DrugBank" xref: ChEMBL:775167 "ChEMBL COMPOUND" xref: Wikipedia:Dapiprazole "Wikipedia" is_a: CHEBI:46848 is_a: CHEBI:46845 is_a: CHEBI:26421 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:51068 [Term] id: CHEBI:51572 name: bromopyridine def: "Compounds containing a pyridine nucleus substituted with one or more bromine atoms." [] synonym: "bromopyridines" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:37141 [Term] id: CHEBI:51573 name: monobromopyridine synonym: "C5H4BrN" RELATED FORMULA [ChEBI:] is_a: CHEBI:51572 [Term] id: CHEBI:51574 name: 2-bromopyridine def: "A monobromopyridine that has formula C5H4BrN." [] synonym: "2-Pyridyl bromide" RELATED [ChemIDplus:] synonym: "o-bromopyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-bromopyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-bromopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:] synonym: "Brc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMRWILPUOVGIMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105789 "Beilstein Registry Number" xref: ChEMBL:290837 "ChEMBL COMPOUND" xref: ChemIDplus:109-04-6 "CAS Registry Number" is_a: CHEBI:51573 [Term] id: CHEBI:51575 name: 3-bromopyridine def: "A monobromopyridine in which the bromo substituent is located at position 3." [] synonym: "3-bromopyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-pyridyl bromide" RELATED [ChEBI:] synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:] synonym: "Brc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYPOZNGOXYSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105880 "Beilstein Registry Number" xref: Reaxys:105880 "Reaxys Registry Number" xref: ChemIDplus:626-55-1 "CAS Registry Number" is_a: CHEBI:51573 [Term] id: CHEBI:51576 name: 4-bromopyridine def: "A monobromopyridine that has formula C5H4BrN." [] synonym: "4-pyridyl bromide" RELATED [ChEBI:] synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:] synonym: "Brc1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSDGZUDFPKIYQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1120-87-2 "CAS Registry Number" xref: ChEMBL:290836 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1120-87-2 "CAS Registry Number" xref: Beilstein:1563 "Beilstein Registry Number" is_a: CHEBI:51573 [Term] id: CHEBI:51592 name: dibromopyridine synonym: "C5H3Br2N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51572 [Term] id: CHEBI:51593 name: 3,5-dibromopyridine def: "A dibromopyridine that has formula C5H3Br2N." [] synonym: "3,5-dibromopyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3Br2N" RELATED FORMULA [ChemIDplus:] synonym: "Brc1cncc(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOSPMXMEOFGPIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:625-92-3 "CAS Registry Number" xref: Beilstein:108477 "Beilstein Registry Number" xref: NIST Chemistry WebBook:625-92-3 "CAS Registry Number" is_a: CHEBI:51592 [Term] id: CHEBI:52010 name: chlorphenamine alt_id: CHEBI:3644 alt_id: CHEBI:52008 def: "A pyridine that has formula C16H19ClN2." [] synonym: "3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:] synonym: "Haynon" RELATED BRAND_NAME [ChemIDplus:] synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "clorfeniramina" RELATED [ChemIDplus:] synonym: "gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine" RELATED [ChemIDplus:] synonym: "chlorophenylpyridamine" RELATED [ChemIDplus:] synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [NIST Chemistry WebBook:] synonym: "Chlorpheniramine" RELATED [KEGG COMPOUND:] synonym: "chlorphenamine" RELATED INN [KEGG DRUG:] synonym: "2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "chlorphenaminum" RELATED INN [ChemIDplus:] synonym: "clorfenamina" RELATED INN [ChemIDplus:] synonym: "Chlorphenamin" RELATED [ChEBI:] synonym: "Clofeniramina" RELATED BRAND_NAME [KEGG DRUG:] synonym: "chlorpheniraminum" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2567245 "Patent" xref: Patent:US2676964 "Patent" xref: ChEMBL:110358 "ChEMBL COMPOUND" xref: Patent:US2766174 "Patent" xref: Wikipedia:Chlorpheniramine "Wikipedia" xref: KEGG COMPOUND:C06905 "KEGG COMPOUND" xref: KEGG COMPOUND:132-22-9 "CAS Registry Number" xref: KEGG DRUG:D07398 "KEGG DRUG" xref: NIST Chemistry WebBook:132-22-9 "CAS Registry Number" xref: Beilstein:87362 "Beilstein Registry Number" xref: SUBMITTER:DB01114 "DrugBank" xref: ChemIDplus:132-22-9 "CAS Registry Number" relationship: has_role CHEBI:50857 is_a: CHEBI:26421 [Term] id: CHEBI:4464 name: dexchlorpheniramine def: "A chlorphenamine that has formula C16H19ClN2." [] synonym: "dexchlorpheniramine" RELATED INN [KEGG DRUG:] synonym: "dexclorfeniramina" RELATED INN [ChemIDplus:] synonym: "Dapriton" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(+)-chlorpheniramine" RELATED [NIST Chemistry WebBook:] synonym: "dexchlorpheniraminum" RELATED INN [ChemIDplus:] synonym: "d-chlorpheniramine" RELATED [ChemIDplus:] synonym: "(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "Dexchlorpheniramine" EXACT [KEGG COMPOUND:] synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:87360 "Beilstein Registry Number" xref: Patent:US3061517 "Patent" xref: KEGG DRUG:D07803 "KEGG DRUG" xref: KEGG COMPOUND:C06946 "KEGG COMPOUND" xref: Wikipedia:Dexchlorpheniramine "Wikipedia" xref: ChEMBL:775304 "ChEMBL COMPOUND" xref: Beilstein:6483076 "Beilstein Registry Number" xref: KEGG COMPOUND:25523-97-1 "CAS Registry Number" xref: NIST Chemistry WebBook:25523-97-1 "CAS Registry Number" xref: ChemIDplus:25523-97-1 "CAS Registry Number" is_a: CHEBI:52010 relationship: is_enantiomer_of CHEBI:52013 [Term] id: CHEBI:52013 name: levochlorpheniramine def: "A chlorphenamine that has formula C16H19ClN2." [] synonym: "l-chlorpheniramine" RELATED [ChEBI:] synonym: "(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-chlorpheniramine" RELATED [ChEBI:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7570195 "Beilstein Registry Number" xref: ChEMBL:1078673 "ChEMBL COMPOUND" xref: Beilstein:87361 "Beilstein Registry Number" is_a: CHEBI:52010 relationship: is_enantiomer_of CHEBI:4464 [Term] id: CHEBI:8249 name: piroxicam def: "A benzothiazine that has formula C15H13N3O4S." [] synonym: "Piroxicam" EXACT [KEGG COMPOUND:] synonym: "piroxicamum" RELATED INN [ChemIDplus:] synonym: "Feldene" RELATED BRAND_NAME [DrugBank:] synonym: "piroxicam" RELATED INN [WHO MedNet:] synonym: "4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyroxycam" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid" RELATED [ChemIDplus:] synonym: "C15H13N3O4S" RELATED FORMULA [ChEBI:] synonym: "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:36322-90-4 "CAS Registry Number" xref: Wikipedia:Piroxicam "Wikipedia" xref: KEGG COMPOUND:C01608 "KEGG COMPOUND" xref: Beilstein:627692 "Beilstein Registry Number" xref: Patent:US3591584 "Patent" xref: ChemIDplus:36322-90-4 "CAS Registry Number" xref: Patent:DE1943265 "Patent" xref: ChEMBL:111968 "ChEMBL COMPOUND" xref: DrugBank:DB00554 "DrugBank" is_a: CHEBI:46899 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:35472 relationship: has_role CHEBI:50630 is_a: CHEBI:26421 [Term] id: CHEBI:3183 name: brompheniramine alt_id: CHEBI:154051 def: "Pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "brompheniramine" RELATED INN [ChemIDplus:] synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [ChemIDplus:] synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "brompheniraminum" RELATED INN [ChemIDplus:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "bromfeniramina" RELATED INN [ChemIDplus:] synonym: "Brompheniramine" EXACT [KEGG COMPOUND:] synonym: "[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine" RELATED [ChEMBL:] synonym: "C16H19BrN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07543 "KEGG DRUG" xref: Patent:US2567245 "Patent" xref: Patent:US2676964 "Patent" xref: DrugBank:DB00835 "DrugBank" xref: Beilstein:217066 "Beilstein Registry Number" xref: NIST Chemistry WebBook:86-22-6 "CAS Registry Number" xref: Wikipedia:Brompheniramine "Wikipedia" xref: ChemIDplus:86-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C06857 "KEGG COMPOUND" xref: KEGG COMPOUND:86-22-6 "CAS Registry Number" xref: ChEMBL:6458703 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:9526560 "PubMed citation" xref: ChEMBL:2570152 "PubMed citation" is_a: CHEBI:26421 relationship: has_role CHEBI:37955 is_a: CHEBI:37141 relationship: has_role CHEBI:50857 [Term] id: CHEBI:59269 name: dexbrompheniramine def: "The (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "dexbromfeniramina" RELATED INN [ChemIDplus:] synonym: "dexbrompheniraminum" RELATED INN [ChemIDplus:] synonym: "dexbrompheniramine" RELATED INN [ChemIDplus:] synonym: "(S)-brompheniramine" RELATED [ChEBI:] synonym: "(+)-brompheniraminum" RELATED [ChEBI:] synonym: "(S)-(+)-brompheniramine" RELATED [ChEBI:] synonym: "d-brompheniramine" RELATED [ChemIDplus:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19BrN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIGNSYAACHWNL-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9398916 "Beilstein Registry Number" xref: ChEMBL:775238 "ChEMBL COMPOUND" xref: Wikipedia:Dexbrompheniramine "Wikipedia" xref: Patent:US3061517 "Patent" xref: DrugBank:DB00405 "DrugBank" xref: ChemIDplus:132-21-8 "CAS Registry Number" xref: NIST Chemistry WebBook:132-21-8 "CAS Registry Number" is_a: CHEBI:3183 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:9287 name: streptonigrin alt_id: CHEBI:108632 def: "Complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia." [] synonym: "rufocromomycine" RELATED INN [ChemIDplus:] synonym: "rufocromomycinum" RELATED INN [ChemIDplus:] synonym: "rufocromomycin" RELATED INN [KEGG DRUG:] synonym: "5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rufocromomicina" RELATED INN [ChemIDplus:] synonym: "5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid" RELATED [ChemIDplus:] synonym: "Streptonigran" RELATED [ChemIDplus:] synonym: "C25H22N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=PVYJZLYGTZKPJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3930-19-6 "CAS Registry Number" xref: KEGG COMPOUND:C02081 "KEGG COMPOUND" xref: Beilstein:599390 "Beilstein Registry Number" xref: KEGG DRUG:D05931 "KEGG DRUG" xref: Gmelin:1240693 "Gmelin Registry Number" xref: ChemIDplus:3930-19-6 "CAS Registry Number" xref: ChEMBL:10465544 "PubMed citation" xref: ChEMBL:2738877 "PubMed citation" xref: ChEMBL:10328288 "PubMed citation" xref: ChEMBL:1905760 "PubMed citation" is_a: CHEBI:23765 is_a: CHEBI:26421 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:35610 [Term] id: CHEBI:60636 name: (+)-(1R)-1-[4-(4-fluorophenyl)-2,6-diisopropyl-5-propylpyridin-3-yl]ethanol alt_id: CHEBI:133169 def: "A 4-aryl-5-(2-hydroxyalkyl)pyridine derivative used as a glucagon receptor antagonist." [] synonym: "(1R)-1-[4-(4-fluorophenyl)-2,6-bis(propan-2-yl)-5-propylpyridin-3-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "LGA 640" RELATED BRAND_NAME [SUBMITTER:] synonym: "SYFO 8973" RELATED BRAND_NAME [SUBMITTER:] synonym: "1-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-5-propyl-pyridin-3-yl]-ethanol" RELATED [ChEMBL:] synonym: "C22H30FNO" RELATED FORMULA [ChEBI:] synonym: "CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30FNO/c1-7-8-18-20(16-9-11-17(23)12-10-16)19(15(6)25)22(14(4)5)24-21(18)13(2)3/h9-15,25H,7-8H2,1-6H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPINZAYSUKBJNK-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9076790 "Reaxys Registry Number" xref: ChEMBL:11965376 "PubMed citation" xref: ChEMBL:11814820 "PubMed citation" xref: ChEMBL:12419375 "PubMed citation" is_a: CHEBI:26421 relationship: has_role CHEBI:60649 [Term] id: CHEBI:26455 name: pyrroles is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:604731 name: pyrraline def: "A pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs)." [] synonym: "2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid" RELATED [ChemIDplus:] synonym: "2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine" RELATED [ChemIDplus:] synonym: "5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(hydroxymethyl)pyrrole-2-carboxaldehyde" RELATED [ChEMBL:] synonym: "2-Fhmpn" RELATED [ChemIDplus:] synonym: "2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid" RELATED [ChEBI:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(C=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPREECLSOIPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1524599 "Beilstein Registry Number" xref: CiteXplore:1556177 "PubMed citation" xref: CiteXplore:8717098 "PubMed citation" is_a: CHEBI:26455 relationship: has_role CHEBI:59174 [Term] id: CHEBI:59968 name: 1-(5-carboxypentyl)pyrraline def: "A pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose." [] synonym: "6-hydroxy-6-oxohexylpyrraline" RELATED [ChEBI:] synonym: "epsilon-caproyl-pyrraline" RELATED [ChEBI:] synonym: "epsilon-carboxypentylpyrraline" RELATED [ChEBI:] synonym: "6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-caproic acid" RELATED [ChEBI:] synonym: "carboxypentyl pyrraline" RELATED [ChEBI:] synonym: "caproyl pyrraline" RELATED [ChEBI:] synonym: "C12H17NO4" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(C=O)n1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FLGAHUVWKPWJPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: Beilstein:8148551 "Beilstein Registry Number" xref: Reaxys:8148551 "Reaxys Registry Number" is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:59970 name: 1-butylpyrraline def: "A pyrrole formed via Maillard reaction of butylamine with glucose." [] synonym: "1-butyl-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-butyl-5-hydroxymethyl-pyrrole-2-carbaldehyde" RELATED [ChEBI:] synonym: "1-Butyl-5-(hydroxymethyl)pyrrol-2-aldehyd" RELATED [ChEBI:] synonym: "butyl pyrraline" RELATED [ChEBI:] synonym: "1-Butyl-5-hydroxymethylpyrrol-2-aldehyd" RELATED [ChEBI:] synonym: "N-butyl-2-formyl-5-hydroxymethyl-pyrrole" RELATED [ChEBI:] synonym: "N-butylpyrraline" RELATED [ChEBI:] synonym: "C10H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO2/c1-2-3-6-11-9(7-12)4-5-10(11)8-13/h4-5,7,13H,2-3,6,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FNDGDKSOMNMMLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: CiteXplore:11982429 "PubMed citation" xref: Beilstein:1527772 "Beilstein Registry Number" xref: Reaxys:1527772 "Reaxys Registry Number" xref: CiteXplore:12848520 "PubMed citation" is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:59972 name: 1-propylpyrraline def: "A pyrrole formed via Maillard reaction of propylamine with glucose." [] synonym: "propyl pyrraline" RELATED [ChEBI:] synonym: "5-(hydroxymethyl)-1-propyl-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "N-propylpyrraline" RELATED [ChEBI:] synonym: "5-(hydroxymethyl)-1-propylpyrrole-2-carbaldehyde" RELATED [ChEBI:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-2-5-10-8(6-11)3-4-9(10)7-12/h3-4,6,12H,2,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DPZNMIQXNXMOMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: CiteXplore:1556177 "PubMed citation" xref: Reaxys:7020681 "Reaxys Registry Number" xref: Beilstein:7020681 "Beilstein Registry Number" is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:59975 name: 1-neopentylpyrraline def: "A pyrrole formed via Maillard reaction of neopentylamine with glucose." [] synonym: "5-hydroxymethyl-1-neopentylpyrrole-2-carbaldehyde" RELATED [ChEBI:] synonym: "1-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)Cn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO2/c1-11(2,3)8-12-9(6-13)4-5-10(12)7-14/h4-6,14H,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGSAYGPQJMOJFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" xref: Reaxys:5928260 "Reaxys Registry Number" xref: Beilstein:5928260 "Beilstein Registry Number" xref: CiteXplore:1556177 "PubMed citation" is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:604731 [Term] id: CHEBI:59980 name: 1-propyl-2-hydroxyacetylpyrrole def: "A pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively." [] synonym: "2-hydroxy-1-(1-propyl-1H-pyrrol-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl hydroxyacetyl pyrrole" RELATED [ChEBI:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCn1cccc1C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2/c1-2-5-10-6-3-4-8(10)9(12)7-11/h3-4,6,11H,2,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSQXHPJXBVVTFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2917974 "PubMed citation" is_a: CHEBI:26455 [Term] id: CHEBI:35689 name: tetrazoles is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:48420 name: biphenylyltetrazole is_a: CHEBI:22888 is_a: CHEBI:35689 [Term] id: CHEBI:48419 name: 5-biphenyl-2-yl-1H-tetrazole def: "A biphenylyltetrazole that has formula C13H10N4." [] synonym: "5-[1,1'-biphenyl]-2-yl-1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLAYLOOJBAJIRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6598349 "Beilstein Registry Number" is_a: CHEBI:48420 [Term] id: CHEBI:48416 name: olmesartan def: "A biphenylyltetrazole that has formula C24H26N6O3." [] synonym: "4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPHAR:] synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "olmesartan" EXACT [IUPHAR:] synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPAC:] synonym: "C24H26N6O3" RELATED FORMULA [ChEBI:] synonym: "CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTRAEEWXHOVJFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:144689-24-7 "CAS Registry Number" xref: Beilstein:7502669 "Beilstein Registry Number" xref: DrugBank:DB00275 "DrugBank" xref: Wikipedia:Olmesartan "Wikipedia" xref: ChEMBL:521145 "ChEMBL COMPOUND" is_a: CHEBI:48420 [Term] id: CHEBI:4814 name: eprosartan def: "A biphenylyltetrazole that has formula C23H24N2O4S." [] synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" RELATED [ChemIDplus:] synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" RELATED [IUPHAR:] synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" RELATED [Patent:] synonym: "eprosartan" RELATED INN [ChemIDplus:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Eprosartan" EXACT [KEGG COMPOUND:] synonym: "C23H24N2O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP403159 "Patent" xref: KEGG COMPOUND:C07467 "KEGG COMPOUND" xref: DrugBank:DB00876 "DrugBank" xref: ChEMBL:154211 "ChEMBL COMPOUND" xref: ChemIDplus:133040-01-4 "CAS Registry Number" xref: Beilstein:4338002 "Beilstein Registry Number" xref: KEGG DRUG:D04040 "KEGG DRUG" xref: Wikipedia:Eprosartan "Wikipedia" xref: KEGG COMPOUND:133040-01-4 "CAS Registry Number" xref: Patent:US5185351 "Patent" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:5959 name: irbesartan def: "A biphenylyltetrazole that has formula C25H28N6O." [] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" RELATED [IUPAC:] synonym: "Avapro" RELATED BRAND_NAME [KEGG DRUG:] synonym: "BMS 186295" RELATED [ChemIDplus:] synonym: "Irbesartan" EXACT [KEGG COMPOUND:] synonym: "irbesartan" RELATED INN [ChemIDplus:] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07469 "KEGG COMPOUND" xref: KEGG DRUG:D00523 "KEGG DRUG" xref: DrugBank:DB01029 "DrugBank" xref: ChEMBL:521066 "ChEMBL COMPOUND" xref: ChemIDplus:138402-11-6 "CAS Registry Number" xref: Patent:US5270317 "Patent" xref: KEGG COMPOUND:138402-11-6 "CAS Registry Number" xref: Wikipedia:Irbesartan "Wikipedia" xref: Beilstein:6620400 "Beilstein Registry Number" xref: Patent:WO9114679 "Patent" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:32041 name: pratosartan def: "A biphenylyltetrazole that has formula C25H26N6O." [] synonym: "pratosartan" RELATED INN [ChemIDplus:] synonym: "KD 3-671" RELATED [KEGG DRUG:] synonym: "2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one" RELATED [ChemIDplus:] synonym: "2-propyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCTFTBCZZUBAKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01922 "KEGG DRUG" xref: ChEMBL:159348 "ChEMBL COMPOUND" xref: ChemIDplus:153804-05-8 "CAS Registry Number" xref: Beilstein:8171170 "Beilstein Registry Number" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:9434 name: telmisartan def: "A biphenylyltetrazole that has formula C33H30N4O2." [] synonym: "BIBR 277" RELATED [DrugBank:] synonym: "Micardis" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Telmisartan" EXACT [KEGG COMPOUND:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "telmisartan" RELATED INN [ChemIDplus:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid" RELATED [IUPAC:] synonym: "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid" RELATED [ChemIDplus:] synonym: "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid" RELATED [IUPHAR:] synonym: "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C33H30N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00966 "DrugBank" xref: Patent:EP502314 "Patent" xref: Wikipedia:Telmisartan "Wikipedia" xref: KEGG COMPOUND:C07710 "KEGG COMPOUND" xref: ChemIDplus:144701-48-4 "CAS Registry Number" xref: KEGG DRUG:D00627 "KEGG DRUG" xref: ChEMBL:216949 "ChEMBL COMPOUND" xref: Beilstein:6624054 "Beilstein Registry Number" xref: KEGG COMPOUND:144701-48-4 "CAS Registry Number" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:9927 name: valsartan def: "A biphenylyltetrazole that has formula C24H29N5O3." [] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine" RELATED [IUPAC:] synonym: "Diovan" RELATED [KEGG DRUG:] synonym: "valsartan" RELATED INN [ChemIDplus:] synonym: "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine" RELATED [ChemIDplus:] synonym: "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine" RELATED [IUPHAR:] synonym: "C24H29N5O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Valsartan "Wikipedia" xref: Patent:EP443983 "Patent" xref: ChemIDplus:137862-53-4 "CAS Registry Number" xref: DrugBank:DB00177 "DrugBank" xref: KEGG DRUG:D00400 "KEGG DRUG" xref: Beilstein:7754038 "Beilstein Registry Number" xref: ChEMBL:239045 "ChEMBL COMPOUND" xref: Patent:US5399578 "Patent" relationship: has_role CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:43123 name: 4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine is_a: CHEBI:35689 is_a: CHEBI:26151 [Term] id: CHEBI:46337 name: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-\{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino\}-1,3-thiazol-4(5H)-one is_a: CHEBI:38418 is_a: CHEBI:35689 is_a: CHEBI:37143 is_a: CHEBI:24129 [Term] id: CHEBI:44479 name: 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium is_a: CHEBI:38768 is_a: CHEBI:37947 is_a: CHEBI:35689 [Term] id: CHEBI:31248 name: azosemide def: "A tetrazole that has formula C12H11ClN6O2S2." [] synonym: "2-chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "azosemida" RELATED INN [ChemIDplus:] synonym: "2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide" RELATED [ChemIDplus:] synonym: "Diart" RELATED [KEGG DRUG:] synonym: "azosemide" RELATED INN [KEGG DRUG:] synonym: "5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole" RELATED [ChemIDplus:] synonym: "azosemidum" RELATED INN [ChemIDplus:] synonym: "C12H11ClN6O2S2" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=HMEDEBAJARCKCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1178491 "Beilstein Registry Number" xref: ChEMBL:724231 "ChEMBL COMPOUND" xref: Patent:US3665002 "Patent" xref: KEGG DRUG:D01323 "KEGG DRUG" xref: Patent:DE1815922 "Patent" xref: KEGG COMPOUND:27589-33-9 "CAS Registry Number" xref: ChemIDplus:27589-33-9 "CAS Registry Number" is_a: CHEBI:35689 [Term] id: CHEBI:35727 name: triazoles synonym: "triazole compounds" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:6076 name: itraconazole def: "A dioxolane that has formula C35H38Cl2N8O4." [] synonym: "Sporanox (TN)" RELATED [KEGG DRUG:] synonym: "Itrizole (TN)" RELATED [KEGG DRUG:] synonym: "Itraconazole" EXACT [KEGG DRUG:] synonym: "2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oriconazole" RELATED [ChemIDplus:] synonym: "C35H38Cl2N8O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00350 "KEGG DRUG" xref: ChemIDplus:84625-61-6 "CAS Registry Number" xref: Wikipedia:Itraconazole "Wikipedia" xref: KEGG DRUG:84625-61-6 "CAS Registry Number" xref: ChEMBL:127986 "ChEMBL COMPOUND" relationship: has_role CHEBI:35718 is_a: CHEBI:35727 is_a: CHEBI:39430 is_a: CHEBI:46848 [Term] id: CHEBI:38967 name: 1-phenyl-1H-1,2,4-triazole def: "A triazole that has formula C8H7N3." [] synonym: "1-phenyl-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)-n1cncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGRLXLHYYDSTKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:116495 "Beilstein Registry Number" xref: ChEMBL:625850 "ChEMBL COMPOUND" xref: ChemIDplus:13423-60-4 "CAS Registry Number" is_a: CHEBI:35727 [Term] id: CHEBI:39950 name: 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine) is_a: CHEBI:46815 is_a: CHEBI:35727 [Term] id: CHEBI:44128 name: 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline is_a: CHEBI:35716 is_a: CHEBI:35727 is_a: CHEBI:48469 [Term] id: CHEBI:40275 name: (5-\{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl\}-2H-1,2,3-triazol-4-yl)methanol is_a: CHEBI:35727 is_a: CHEBI:38769 is_a: CHEBI:24828 is_a: CHEBI:26151 [Term] id: CHEBI:39842 name: N-\{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl\}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine is_a: CHEBI:37143 is_a: CHEBI:38765 is_a: CHEBI:35727 is_a: CHEBI:26151 [Term] id: CHEBI:10023 name: voriconazole alt_id: CHEBI:127308 def: "A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp." [] synonym: "voriconazole" RELATED INN [ChemIDplus:] synonym: "voriconazole" RELATED INN [KEGG DRUG:] synonym: "(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChemIDplus:] synonym: "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Vfend" RELATED BRAND_NAME [ChEBI:] synonym: "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChEBI:] synonym: "VCZ" RELATED [DrugBank:] synonym: "C16H14F3N5O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:137234-62-9 "CAS Registry Number" xref: Beilstein:7694998 "Beilstein Registry Number" xref: ChemIDplus:137234-62-9 "CAS Registry Number" xref: Patent:EP440372 "Patent" xref: DrugBank:DB00582 "DrugBank" xref: KEGG COMPOUND:C07622 "KEGG COMPOUND" xref: Patent:US5278175 "Patent" xref: Wikipedia:Voriconazole "Wikipedia" xref: DrugBank:137234-62-9 "CAS Registry Number" xref: KEGG DRUG:D00578 "KEGG DRUG" xref: KEGG COMPOUND:137234-62-9 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:39447 is_a: CHEBI:35727 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:23924 [Term] id: CHEBI:4858 name: estazolam alt_id: CHEBI:149847 def: "A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia." [] synonym: "8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "estazolamum" RELATED INN [ChemIDplus:] synonym: "estazolam" RELATED INN [ChemIDplus:] synonym: "8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11ClN4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:29975-16-4 "CAS Registry Number" xref: ChemIDplus:29975-16-4 "CAS Registry Number" xref: Patent:DE1955349 "Patent" xref: KEGG DRUG:D00311 "KEGG DRUG" xref: DrugBank:DB01215 "DrugBank" xref: Patent:DE2114441 "Patent" xref: Wikipedia:Estazolam "Wikipedia" xref: Patent:DE2012190 "Patent" xref: Patent:US3701782 "Patent" xref: Beilstein:1220868 "Beilstein Registry Number" xref: NIST Chemistry WebBook:29975-16-4 "CAS Registry Number" xref: ChEMBL:7154007 "PubMed citation" is_a: CHEBI:35727 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35623 is_a: CHEBI:35501 [Term] id: CHEBI:8489 name: propiconazole alt_id: CHEBI:658576 def: "The cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a racemic mixture of diastereoisomers on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds." [] synonym: "(+-)-1-[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole" RELATED [ChEBI:] synonym: "1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Propiconazole" EXACT [KEGG COMPOUND:] synonym: "C15H17Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STJLVHWMYQXCPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:841361 "Reaxys Registry Number" xref: NIST Chemistry WebBook:75881-82-2 "CAS Registry Number" xref: Patent:US4079062 "Patent" xref: KEGG COMPOUND:60207-90-1 "CAS Registry Number" xref: Patent:DE2551560 "Patent" xref: KEGG COMPOUND:C11121 "KEGG COMPOUND" xref: ChemIDplus:60207-90-1 "CAS Registry Number" xref: ChEMBL:19128860 "PubMed citation" is_a: CHEBI:35727 is_a: CHEBI:59779 is_a: CHEBI:38656 relationship: has_role CHEBI:60593 relationship: has_role CHEBI:33286 [Term] id: CHEBI:63593 name: 1-glycosyltriazole def: "An N-glycosyl compound that consists of any triazole having a glycosyl residue attached at position 1." [] synonym: "1-glycosyltriazoles" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:35727 [Term] id: CHEBI:63594 name: 1-ribosyltriazole is_a: CHEBI:63593 [Term] id: CHEBI:64355 name: posaconazole def: "An N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal agent." [] synonym: "posaconazole" RELATED INN [KEGG DRUG:] synonym: "SCH56592" RELATED [ChEBI:] synonym: "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sch 56592" RELATED [ChemIDplus:] synonym: "Schering 56592" RELATED [ChEBI:] synonym: "Noxafil" RELATED BRAND_NAME [DrugBank:] synonym: "C37H42F2N8O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@@](C3)(Cn3cncn3)c3ccc(F)cc3F)cc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAGOYPUPXAKGKH-XAKZXMRKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22058198 "PubMed citation" xref: CiteXplore:22330929 "PubMed citation" xref: CiteXplore:22391464 "PubMed citation" xref: KEGG DRUG:D02555 "KEGG DRUG" xref: Reaxys:8379448 "Reaxys Registry Number" xref: Wikipedia:Posaconazole "Wikipedia" xref: DrugBank:DB01263 "DrugBank" xref: Patent:WO9517407 "Patent" xref: CiteXplore:22303909 "PubMed citation" xref: CiteXplore:22427614 "PubMed citation" xref: CiteXplore:22324990 "PubMed citation" xref: ChEMBL:434337 "ChEMBL COMPOUND" xref: Patent:US5661151 "Patent" xref: CiteXplore:21762211 "PubMed citation" xref: CiteXplore:21967490 "PubMed citation" xref: CiteXplore:22286158 "PubMed citation" xref: CiteXplore:22176629 "PubMed citation" xref: CiteXplore:22290952 "PubMed citation" xref: KEGG DRUG:171228-49-2 "CAS Registry Number" xref: ChemIDplus:171228-49-2 "CAS Registry Number" xref: CiteXplore:22391534 "PubMed citation" xref: CiteXplore:22215361 "PubMed citation" xref: CiteXplore:22215487 "PubMed citation" xref: CiteXplore:22380765 "PubMed citation" is_a: CHEBI:35727 is_a: CHEBI:46848 is_a: CHEBI:37143 is_a: CHEBI:26912 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:36335 is_a: CHEBI:35618 [Term] id: CHEBI:35790 name: oxazole def: "A compound based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom." [] synonym: "oxazole" EXACT [ChEBI:] synonym: "oxazoles" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38104 is_a: CHEBI:38101 [Term] id: CHEBI:46812 name: 1,3-oxazoles is_a: CHEBI:35790 [Term] id: CHEBI:38327 name: oxazoline synonym: "oxazolines" RELATED [ChEBI:] is_a: CHEBI:46812 [Term] id: CHEBI:53614 name: 2-methyl-2-oxazoline def: "A 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions." [] synonym: "2-Methyl-2-oxazolin" RELATED [SUBMITTER:] synonym: "2-Methyl-4,5-dihydro-1,3-oxazole" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyloxazoline" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "CC1=NCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1120-64-5 "CAS Registry Number" xref: Gmelin:1565247 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1120-64-5 "CAS Registry Number" xref: Beilstein:104227 "Beilstein Registry Number" is_a: CHEBI:38327 [Term] id: CHEBI:42603 name: 3-\{[(5-nitrofuran-2-yl)methylidene]amino\}-1,3-oxazol-2-one def: "An oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." [] synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5N3O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(\\C=N\\n2ccoc2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJYWOUVKXLNIN-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1OAY "PDB" xref: Beilstein:753373 "Beilstein Registry Number" is_a: CHEBI:24129 is_a: CHEBI:35716 is_a: CHEBI:38327 relationship: has_role CHEBI:53000 [Term] id: CHEBI:52113 name: DND-160 dye def: "A 1,3-oxazole that has formula C20H22N4O3." [] synonym: "2-(4- pyridyl)-5-((4-(2-dimethylaminoethylamino-carbamoyl)methoxy)phenyl)oxazole" RELATED [ChEBI:] synonym: "N-[2-(dimethylamino)ethyl]-2-{[4-(5-pyridin-4-yl-1,3-oxazol-2-yl)phenyl]oxy}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "LysoSensor YellowBlue DND-160" RELATED [ChEBI:] synonym: "PDMPO" RELATED [ChEBI:] synonym: "C20H22N4O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N4O3/c1-24(2)12-11-22-19(25)14-26-17-5-3-16(4-6-17)20-23-13-18(27-20)15-7-9-21-10-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=RPIXXMOFBZXOQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10579934 "Beilstein Registry Number" is_a: CHEBI:46812 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52236 name: POPOP def: "A 1,3-oxazole that has formula C24H16N2O2." [] synonym: "2,2'-benzene-1,4-diylbis(5-phenyl-1,3-oxazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:] synonym: "1,4-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:] synonym: "2,2'-p-Phenylenebis(5-phenyloxazole)" RELATED [ChemIDplus:] synonym: "C24H16N2O2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MASVCBBIUQRUKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1806-34-4 "CAS Registry Number" xref: Beilstein:325741 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1806-34-4 "CAS Registry Number" xref: ChEMBL:1057520 "ChEMBL COMPOUND" is_a: CHEBI:46812 relationship: has_role CHEBI:51217 [Term] id: CHEBI:60296 name: 2-phenyloxazol-5(4H)-one def: "A 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx)." [] synonym: "2-phenyloxazol-5(4H)-one" EXACT [NIST Chemistry WebBook:] synonym: "phenyloxazolone" RELATED [ChemIDplus:] synonym: "2-phenyloxazolin-5-one" RELATED [ChemIDplus:] synonym: "2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyloxazolone" RELATED [ChemIDplus:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "O=C1CN=C(O1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKCKCXFWENOGER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1199-01-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1199-01-5 "CAS Registry Number" xref: CiteXplore:2499887 "PubMed citation" xref: CiteXplore:16682055 "PubMed citation" is_a: CHEBI:46812 [Term] id: CHEBI:55373 name: isoxazoles alt_id: CHEBI:46813 def: "Oxazoles in which the N and O atoms are adjacent." [] synonym: "1,2-oxazoles" RELATED [ChEBI:] synonym: "isoxazoles" EXACT [ChEBI:] is_a: CHEBI:35790 [Term] id: CHEBI:41679 name: N-[(3S,6R)-6-\{(S,E)-4-ethoxycarbonyl-1-[(S)-2-oxopyrrolidin-3-yl]but-3-en-2-ylcarbamoyl\}-2,9-dimethyl-4-oxodec-8-en-3-yl]-5-methylisoxazole-3-carboxamide is_a: CHEBI:38275 is_a: CHEBI:55373 [Term] id: CHEBI:46479 name: 3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl\}-5-trifluoromethyl-1,2,4-oxadiazole is_a: CHEBI:46809 is_a: CHEBI:55373 is_a: CHEBI:37143 [Term] id: CHEBI:47727 name: 5-\{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl\}-3-methylisoxazole def: "An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position." [] synonym: "5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole" RELATED [PDBeChem:] synonym: "Win 53338" RELATED [ChemIDplus:] synonym: "Win-53338" RELATED [ChemIDplus:] synonym: "C18H21ClN2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FCSKOFQQCWLGMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3627109 "Beilstein Registry Number" xref: PDBeChem:W33 "PDBeChem" xref: ChEMBL:100659 "ChEMBL COMPOUND" xref: ChemIDplus:98033-68-2 "CAS Registry Number" xref: CiteXplore:1318384 "PubMed citation" is_a: CHEBI:55373 is_a: CHEBI:36683 relationship: has_role CHEBI:22587 [Term] id: CHEBI:35622 name: thiazolidines synonym: "thiazolidine" RELATED [ChEBI:] is_a: CHEBI:51143 is_a: CHEBI:26835 is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48891 name: thiazolidinone synonym: "thiazolidinones" RELATED [ChEBI:] is_a: CHEBI:35622 [Term] id: CHEBI:9753 name: troglitazone def: "A chromane that has formula C24H27NO5S." [] synonym: "5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "troglitazonum" RELATED INN [ChEBI:] synonym: "Rezulin (TN)" RELATED [KEGG DRUG:] synonym: "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione" RELATED [ChemIDplus:] synonym: "troglitazona" RELATED INN [ChEBI:] synonym: "troglitazone" RELATED INN [ChEBI:] synonym: "Romglizone" RELATED [ChemIDplus:] synonym: "Troglitazone" EXACT [KEGG DRUG:] synonym: "C24H27NO5S" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPHKUHSUJUWKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4338399 "Beilstein Registry Number" xref: Wikipedia:Troglitazone "Wikipedia" xref: ChEMBL:100666 "ChEMBL COMPOUND" xref: DrugBank:DB00197 "DrugBank" xref: Patent:US4572912 "Patent" xref: KEGG DRUG:D00395 "KEGG DRUG" xref: KEGG DRUG:97322-87-7 "CAS Registry Number" xref: ChemIDplus:97322-87-7 "CAS Registry Number" relationship: has_role CHEBI:35526 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35623 is_a: CHEBI:23230 is_a: CHEBI:48891 [Term] id: CHEBI:45302 name: (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is_a: CHEBI:48891 is_a: CHEBI:38771 [Term] id: CHEBI:41262 name: (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is_a: CHEBI:38298 is_a: CHEBI:37143 is_a: CHEBI:48891 [Term] id: CHEBI:42369 name: (5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl\}isothiazolidin-3-one 1,1-dioxide is_a: CHEBI:48891 is_a: CHEBI:22715 is_a: CHEBI:37947 [Term] id: CHEBI:42848 name: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one is_a: CHEBI:35716 is_a: CHEBI:48891 [Term] id: CHEBI:43626 name: latrunculin A is_a: CHEBI:46733 is_a: CHEBI:48891 [Term] id: CHEBI:8830 name: rhodanine is_a: CHEBI:48891 [Term] id: CHEBI:32101 name: risarestat is_a: CHEBI:48891 [Term] id: CHEBI:64227 name: ciglitazone def: "An aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist." [] synonym: "ciglitazone" RELATED INN [ChemIDplus:] synonym: "5-{4-[(1-methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ciglitazona" RELATED INN [ChemIDplus:] synonym: "(+-)-5-(p-((1-Methylcyclohexyl)methoxy)benzyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "ciglitazonum" RELATED INN [ChemIDplus:] synonym: "C18H23NO3S" RELATED FORMULA [ChEBI:] synonym: "CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=YZFWTZACSRHJQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03493 "KEGG DRUG" xref: CiteXplore:22193206 "PubMed citation" xref: CiteXplore:21882481 "PubMed citation" xref: CiteXplore:22131991 "PubMed citation" xref: ChemIDplus:74772-77-3 "CAS Registry Number" xref: CiteXplore:22268140 "PubMed citation" xref: CiteXplore:22007221 "PubMed citation" xref: CiteXplore:22177955 "PubMed citation" xref: Reaxys:3623680 "Reaxys Registry Number" xref: CiteXplore:22192353 "PubMed citation" xref: CiteXplore:20596077 "PubMed citation" xref: CiteXplore:22174792 "PubMed citation" xref: CiteXplore:21354099 "PubMed citation" xref: CiteXplore:21508362 "PubMed citation" xref: ChEMBL:101529 "ChEMBL COMPOUND" xref: CiteXplore:21485077 "PubMed citation" xref: Wikipedia:Ciglitazone "Wikipedia" xref: CiteXplore:21067863 "PubMed citation" xref: CiteXplore:21681689 "PubMed citation" xref: CiteXplore:21344384 "PubMed citation" is_a: CHEBI:48891 is_a: CHEBI:35618 relationship: has_role CHEBI:50864 relationship: has_role CHEBI:35610 [Term] id: CHEBI:7329 name: N-nitroso-1,3-thiazolidine is_a: CHEBI:35803 is_a: CHEBI:35622 [Term] id: CHEBI:26407 name: pyrans is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:38332 name: pyrancarbaldehyde synonym: "pyrancarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:26407 [Term] id: CHEBI:59657 name: pyryliums def: "Compounds containing a pyrylium skeleton" [] is_a: CHEBI:38179 is_a: CHEBI:26407 [Term] id: CHEBI:23763 name: pyrroline synonym: "pyrrolines" RELATED [ChEBI:] synonym: "dihydropyrrole" RELATED [ChemIDplus:] synonym: "pyrroline" EXACT [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28350-87-0 "CAS Registry Number" is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:20198 name: 3-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "2,5-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(3)-pyrroline" RELATED [NIST Chemistry WebBook:] synonym: "3-pyrroline" EXACT [ChemIDplus:] synonym: "2,5-dihydropyrrole" RELATED [NIST Chemistry WebBook:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1NCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103173 "Beilstein Registry Number" xref: Gmelin:25676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-96-6 "CAS Registry Number" xref: ChemIDplus:109-96-6 "CAS Registry Number" is_a: CHEBI:23763 [Term] id: CHEBI:19092 name: 1-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "3,4-dihydro-2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-pyrroline" EXACT [ChEBI:] synonym: "Delta(1)-pyrroline" RELATED [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1CC=NC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:485825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5724-81-2 "CAS Registry Number" xref: ChemIDplus:5724-81-2 "CAS Registry Number" xref: Beilstein:103165 "Beilstein Registry Number" is_a: CHEBI:23763 relationship: is_conjugate_base_of CHEBI:36781 [Term] id: CHEBI:32986 name: 2-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "Delta(2)-pyrroline" RELATED [ChEBI:] synonym: "2,3-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1CC=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSEBUVRVKCANEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1633583 "Beilstein Registry Number" is_a: CHEBI:23763 [Term] id: CHEBI:36781 name: 1-pyrrolinium def: "A pyrroline that has formula C4H8N." [] synonym: "1-pyrroline" RELATED [UniProt:] synonym: "3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N" RELATED FORMULA [ChEBI:] synonym: "C1CC=[NH+]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:19092 is_a: CHEBI:23763 [Term] id: CHEBI:37949 name: azacycloalkane synonym: "azacycloalkanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:50929 name: aziridinium def: "An aziridinium ion that has formula C2H6N." [] synonym: "aziridinium ion" RELATED [ChEBI:] synonym: "aziridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N" RELATED FORMULA [ChEBI:] synonym: "C1C[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:322803 "Gmelin Registry Number" is_a: CHEBI:37949 relationship: is_conjugate_acid_of CHEBI:30969 is_a: CHEBI:50946 [Term] id: CHEBI:38081 name: dithiole synonym: "dithioles" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:48860 name: 1,3-dithiole synonym: "1,3-dithioles" RELATED [ChEBI:] is_a: CHEBI:38081 [Term] id: CHEBI:48859 name: 1,2-dithiole synonym: "1,2-dithioles" RELATED [ChEBI:] is_a: CHEBI:38081 [Term] id: CHEBI:50866 name: 3H-1,2-dithiole-3-thione def: "A 1,2-dithiole that has formula C3H2S3." [] synonym: "3H-1,2-dithiole-3-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dithiol-3-thione" RELATED [ChemIDplus:] synonym: "1,2-dithiole-3-thione" RELATED [ChemIDplus:] synonym: "C3H2S3" RELATED FORMULA [ChEBI:] synonym: "S=c1ccss1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZENMJMJWQSSNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:534-25-8 "CAS Registry Number" xref: ChEMBL:400818 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:534-25-8 "CAS Registry Number" xref: Beilstein:106380 "Beilstein Registry Number" is_a: CHEBI:48859 [Term] id: CHEBI:38099 name: thiadiazoles is_a: CHEBI:25693 [Term] id: CHEBI:38102 name: triazines def: "Compounds based on a triazine skeleton." [] is_a: CHEBI:38101 is_a: CHEBI:25693 is_a: CHEBI:50893 [Term] id: CHEBI:26588 name: 1,3,5-triazines def: "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure." [] synonym: "s-triazines" RELATED [ChEBI:] is_a: CHEBI:38102 [Term] id: CHEBI:38059 name: 1,3,5-triazine herbicide synonym: "triazine herbicides" RELATED [ChEBI:] synonym: "s-triazine herbicides" RELATED [ChEBI:] synonym: "Triazinherbizid" RELATED [ChEBI:] relationship: has_role CHEBI:24527 is_a: CHEBI:26588 [Term] id: CHEBI:38061 name: methylthio-1,3,5-triazine herbicide synonym: "methylthiotriazine herbicides" RELATED [ChEBI:] synonym: "methylthio-s-triazine herbicides" RELATED [ChEBI:] synonym: "methylthiotriazine herbicide" RELATED [ChEBI:] is_a: CHEBI:38059 is_a: CHEBI:38174 relationship: has_functional_parent CHEBI:38928 [Term] id: CHEBI:44156 name: terbutryn alt_id: CHEBI:26867 alt_id: CHEBI:44152 def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." [] synonym: "N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" RELATED [UM-BBD:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "Terbutryne" RELATED [ChemIDplus:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChEBI:] synonym: "terbutryn" EXACT [UM-BBD:] synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" RELATED [PDBeChem:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:611817 "Beilstein Registry Number" xref: ChEBI:c0256 "UM-BBD compID" xref: NIST Chemistry WebBook:886-50-0 "CAS Registry Number" xref: ChemIDplus:886-50-0 "CAS Registry Number" xref: PDBeChem:MST "PDBeChem" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:26276 name: prometryn def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." [] synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "Prometryne" RELATED [ChemIDplus:] synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Prometryn" EXACT [UM-BBD:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0255 "UM-BBD compID" xref: Gmelin:1044597 "Gmelin Registry Number" xref: Beilstein:613575 "Beilstein Registry Number" xref: ChemIDplus:7287-19-6 "CAS Registry Number" xref: ChEMBL:1320828 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7287-19-6 "CAS Registry Number" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:22472 name: ametryn def: "A methylthio-1,3,5-triazine herbicide that has formula C9H17N5S." [] synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "Ametrex" RELATED [ChemIDplus:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD:] synonym: "Evik" RELATED [ChemIDplus:] synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus:] synonym: "Gesapax" RELATED [ChemIDplus:] synonym: "ametryn" EXACT [UM-BBD:] synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ametryne" RELATED [ChemIDplus:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "C9H17N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:834-12-8 "CAS Registry Number" xref: UM-BBD:c0260 "UM-BBD compID" xref: NIST Chemistry WebBook:834-12-8 "CAS Registry Number" xref: Beilstein:613099 "Beilstein Registry Number" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:34976 name: simetryn def: "A methylthio-1,3,5-triazine herbicide that has formula C8H15N5S." [] synonym: "2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2,4-bis(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChemIDplus:] synonym: "Gy-Bon" RELATED [NIST Chemistry WebBook:] synonym: "Simetryn" EXACT [KEGG COMPOUND:] synonym: "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "2-methylthio-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H15N5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(NCC)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1014-70-6 "CAS Registry Number" xref: ChEMBL:1329371 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1014-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C14457 "KEGG COMPOUND" xref: Beilstein:11728 "Beilstein Registry Number" xref: KEGG COMPOUND:1014-70-6 "CAS Registry Number" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:38065 name: chloro-1,3,5-triazine herbicide synonym: "chlorotriazine herbicide" RELATED [ChEBI:] synonym: "chlorotriazine herbicides" RELATED [ChEBI:] synonym: "chloro-s-triazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 relationship: has_functional_parent CHEBI:27726 [Term] id: CHEBI:38069 name: cyanazine alt_id: CHEBI:34658 alt_id: CHEBI:23421 def: "A 1,3,5-triazinylamino nitrile that has formula C9H13ClN6." [] synonym: "Fortrol" RELATED [NIST Chemistry WebBook:] synonym: "Bladex" RELATED [NIST Chemistry WebBook:] synonym: "Cyanazine" EXACT [KEGG COMPOUND:] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "C9H13ClN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1324800 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14299 "KEGG COMPOUND" xref: KEGG COMPOUND:21725-46-2 "CAS Registry Number" xref: UM-BBD:c0176 "UM-BBD compID" xref: Beilstein:615509 "Beilstein Registry Number" xref: ChemIDplus:21725-46-2 "CAS Registry Number" xref: NIST Chemistry WebBook:21725-46-2 "CAS Registry Number" is_a: CHEBI:38176 is_a: CHEBI:38168 is_a: CHEBI:38170 is_a: CHEBI:38065 [Term] id: CHEBI:30265 name: 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile def: "A 1,3,5-triazinylamino nitrile that has formula C10H15ClN6." [] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:617495 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38069 is_a: CHEBI:38176 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:48790 name: (2R)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile alt_id: CHEBI:30266 alt_id: CHEBI:48789 def: "A 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile that has formula C10H15ClN6." [] synonym: "DG-420315" RELATED [PDB:] synonym: "(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CET "PDBeChem" is_a: CHEBI:30265 relationship: is_enantiomer_of CHEBI:48786 [Term] id: CHEBI:48786 name: (2S)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile alt_id: CHEBI:48785 alt_id: CHEBI:30267 def: "A 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile that has formula C10H15ClN6." [] synonym: "2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "DG-420314" RELATED [PDB:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CEB "PDBeChem" is_a: CHEBI:30265 relationship: is_enantiomer_of CHEBI:48790 [Term] id: CHEBI:15930 name: atrazine alt_id: CHEBI:49479 alt_id: CHEBI:22672 alt_id: CHEBI:2916 alt_id: CHEBI:13865 def: "A chloro-1,3,5-triazine herbicide that has formula C8H14ClN5." [] synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" RELATED [IUBMB:] synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "Atrazine" EXACT [KEGG COMPOUND:] synonym: "C8H14ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:612020 "Beilstein Registry Number" xref: ChEMBL:116544 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1912-24-9 "CAS Registry Number" xref: ChemIDplus:1912-24-9 "CAS Registry Number" xref: PDBeChem:ATZ "PDBeChem" xref: UM-BBD:c0002 "UM-BBD compID" xref: KEGG COMPOUND:C06551 "KEGG COMPOUND" xref: KEGG COMPOUND:1912-24-9 "CAS Registry Number" is_a: CHEBI:38065 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:38067 name: propazine alt_id: CHEBI:34937 alt_id: CHEBI:26297 def: "A chloro-1,3,5-triazine herbicide that has formula C9H16ClN5." [] synonym: "6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "Prozinex" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Propazine" EXACT [KEGG COMPOUND:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "C9H16ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:857073 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14312 "KEGG COMPOUND" xref: KEGG COMPOUND:139-40-2 "CAS Registry Number" xref: NIST Chemistry WebBook:139-40-2 "CAS Registry Number" xref: ChemIDplus:139-40-2 "CAS Registry Number" xref: UM-BBD:c0253 "UM-BBD compID" xref: Beilstein:747081 "Beilstein Registry Number" is_a: CHEBI:38168 is_a: CHEBI:38170 is_a: CHEBI:38065 [Term] id: CHEBI:27496 name: simazine alt_id: CHEBI:26679 alt_id: CHEBI:9146 def: "A chloro-1,3,5-triazine herbicide that has formula C7H12ClN5." [] synonym: "2-chloro-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "Gesatop" RELATED [ChemIDplus:] synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "Princep" RELATED [ChemIDplus:] synonym: "Simanex" RELATED [ChemIDplus:] synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Simazine" EXACT [KEGG COMPOUND:] synonym: "C7H12ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NCC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10895 "Beilstein Registry Number" xref: ChEMBL:1129721 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:122-34-9 "CAS Registry Number" xref: ChemIDplus:122-34-9 "CAS Registry Number" xref: UM-BBD:c0254 "UM-BBD compID" xref: KEGG COMPOUND:122-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C11172 "KEGG COMPOUND" is_a: CHEBI:38065 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:38066 name: methoxy-1,3,5-triazine herbicide synonym: "methoxytriazine herbicide" RELATED [ChEBI:] synonym: "methoxy-s-triazine herbicides" RELATED [ChEBI:] synonym: "methoxytriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 is_a: CHEBI:38177 relationship: has_functional_parent CHEBI:38930 [Term] id: CHEBI:34934 name: prometon def: "A methoxy-1,3,5-triazine herbicide that has formula C10H19N5O." [] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "4,6-bis(isopropylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "methoxypropazine" RELATED [NIST Chemistry WebBook:] synonym: "Pramitol" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "Prometon" EXACT [KEGG COMPOUND:] synonym: "prometone" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Gesafram" RELATED [NIST Chemistry WebBook:] synonym: "C10H19N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1610-18-0 "CAS Registry Number" xref: Gmelin:1044586 "Gmelin Registry Number" xref: Beilstein:613574 "Beilstein Registry Number" xref: ChEMBL:1010408 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14186 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1610-18-0 "CAS Registry Number" is_a: CHEBI:38066 is_a: CHEBI:38170 [Term] id: CHEBI:38072 name: methometon def: "A methoxy-1,3,5-triazine herbicide that has formula C12H23N5O3." [] synonym: "6-methoxy-N,N'-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23N5O3" RELATED FORMULA [ChEBI:] synonym: "COCCCNc1nc(NCCCOC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWJLFUVWQAXWLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1771-07-9 "CAS Registry Number" xref: Beilstein:619769 "Beilstein Registry Number" is_a: CHEBI:38066 is_a: CHEBI:38170 [Term] id: CHEBI:30264 name: simeton def: "A methoxy-1,3,5-triazine herbicide that has formula C8H15N5O." [] synonym: "N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "methoxy simazine" RELATED [ChemIDplus:] synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "4,6-bis(ethylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "simeton" EXACT [ChemIDplus:] synonym: "C8H15N5O" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NCC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11608 "Beilstein Registry Number" xref: ChemIDplus:673-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:673-04-1 "CAS Registry Number" xref: Gmelin:1127121 "Gmelin Registry Number" is_a: CHEBI:38066 [Term] id: CHEBI:38028 name: cyanuric acid alt_id: CHEBI:3983 alt_id: CHEBI:14042 def: "The enol tautomer of isocyanuric acid." [] synonym: "Cyanuric acid" EXACT [KEGG COMPOUND:] synonym: "2,4,6-trihydroxy-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "sym-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "tricyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-Triazin-2,4,6-triol" RELATED [ChEBI:] synonym: "Zyanursaeure" RELATED [ChEBI:] synonym: "Cyanursaeure" RELATED [ChEBI:] synonym: "trihydroxycyanidine" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-triazine-2,4,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "s-triazine-2,4,6-triol" RELATED [NIST Chemistry WebBook:] synonym: "s-2,4,6-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "sym-triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "C3H3N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0163 "UM-BBD compID" xref: Gmelin:217836 "Gmelin Registry Number" xref: KEGG COMPOUND:C06554 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-19-8 "CAS Registry Number" xref: KEGG COMPOUND:108-80-5 "CAS Registry Number" xref: Beilstein:607755 "Beilstein Registry Number" is_a: CHEBI:26588 relationship: is_tautomer_of CHEBI:17696 [Term] id: CHEBI:38168 name: chloro-1,3,5-triazine synonym: "chloro-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 is_a: CHEBI:36683 [Term] id: CHEBI:38074 name: 2-chloro-1,3,5-triazine def: "A chloro-1,3,5-triazine that has formula C3H2ClN3." [] synonym: "2-chloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro-s-triazine" RELATED [ChEBI:] synonym: "C3H2ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTSVYUUXJSMGQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38168 [Term] id: CHEBI:27726 name: 6-chloro-1,3,5-triazine-2,4-diamine alt_id: CHEBI:4375 alt_id: CHEBI:23598 def: "A chloro-1,3,5-triazine that has formula C3H4ClN5." [] synonym: "6-chloro-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-diaminotriazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-diamino-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "Deisopropyldeethylatrazine" RELATED [KEGG COMPOUND:] synonym: "C3H4ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFVNNKYKYZTJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:124340 "Beilstein Registry Number" xref: ChemIDplus:3397-62-4 "CAS Registry Number" xref: ChEMBL:1313536 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C06560 "KEGG COMPOUND" xref: UM-BBD:c0170 "UM-BBD compID" relationship: has_functional_parent CHEBI:38071 relationship: has_functional_parent CHEBI:38074 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:27399 name: deisopropylatrazine alt_id: CHEBI:4374 alt_id: CHEBI:23597 def: "A chloro-1,3,5-triazine that has formula C5H8ClN5." [] synonym: "2-amino-4-chloro-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-amino-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "amino-2-chloro-6-ethylamino-s-triazine" RELATED [UM-BBD:] synonym: "6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-chloro-6-(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "6-deisopropylatrazine" RELATED [ChemIDplus:] synonym: "Deisopropylatrazine" EXACT [KEGG COMPOUND:] synonym: "C5H8ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8150 "Beilstein Registry Number" xref: ChemIDplus:1007-28-9 "CAS Registry Number" xref: ChEMBL:1336416 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1007-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C06556 "KEGG COMPOUND" xref: UM-BBD:c0166 "UM-BBD compID" relationship: has_functional_parent CHEBI:27726 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:28212 name: deethylatrazine alt_id: CHEBI:23581 alt_id: CHEBI:4355 def: "A chloro-1,3,5-triazine that has formula C6H10ClN5." [] synonym: "desethyl atrazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "2-chloro-4-amino-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "2-amino-4-chloro-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "Deethylatrazin" RELATED [ChemIDplus:] synonym: "4-deethylatrazine" RELATED [ChemIDplus:] synonym: "Deethylatrazine" EXACT [KEGG COMPOUND:] synonym: "C6H10ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:610488 "Beilstein Registry Number" xref: ChemIDplus:6190-65-4 "CAS Registry Number" xref: UM-BBD:c0169 "UM-BBD compID" xref: KEGG COMPOUND:C06559 "KEGG COMPOUND" xref: KEGG COMPOUND:6190-65-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:27726 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:1040 name: 6-chloro-1,3,5-triazine-2,4-diol def: "A dihydroxy-1,3,5-triazine that has formula C3H2ClN3O2." [] synonym: "6-chloro-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-4,6-dihydroxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H2ClN3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YDHNHFNGJCKAIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69125-10-6 "CAS Registry Number" xref: Beilstein:742989 "Beilstein Registry Number" xref: KEGG COMPOUND:C08736 "KEGG COMPOUND" xref: KEGG COMPOUND:69125-10-6 "CAS Registry Number" is_a: CHEBI:38168 is_a: CHEBI:38173 [Term] id: CHEBI:27797 name: 4-amino-6-chloro-1,3,5-triazin-2-ol alt_id: CHEBI:1041 alt_id: CHEBI:19501 def: "A monohydroxy-1,3,5-triazine that has formula C3H3ClN4O." [] synonym: "4-amino-6-chloro-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H3ClN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCVXTFBVDVFGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38862-29-2 "CAS Registry Number" xref: Beilstein:510163 "Beilstein Registry Number" xref: KEGG COMPOUND:38862-29-2 "CAS Registry Number" xref: KEGG COMPOUND:C08735 "KEGG COMPOUND" xref: UM-BBD:c0173 "UM-BBD compID" is_a: CHEBI:38168 is_a: CHEBI:38172 is_a: CHEBI:38169 [Term] id: CHEBI:58964 name: cyanuric chloride def: "1,3,5-triazine substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides." [] synonym: "2,4,6-Trichloro-sym-triazine" RELATED [ChemIDplus:] synonym: "Cyanuryl chloride" RELATED [ChemIDplus:] synonym: "Trichlorocyanidine" RELATED [ChemIDplus:] synonym: "s-Triazine trichloride" RELATED [ChemIDplus:] synonym: "sym-Trichlorotriazine" RELATED [ChemIDplus:] synonym: "Cyanuric acid chloride" RELATED [ChemIDplus:] synonym: "Cyanuric acid trichloride" RELATED [ChemIDplus:] synonym: "Cyanuric trichloride" RELATED [ChemIDplus:] synonym: "Tricyanogen chloride" RELATED [ChemIDplus:] synonym: "2,4,6-Trichloro-s-triazine" RELATED [ChemIDplus:] synonym: "2,4,6-trichloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3Cl3N3" RELATED FORMULA [ChEBI:] synonym: "Clc1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNCLNQXLYJVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-77-0 "CAS Registry Number" xref: ChEMBL:1054661 "ChEMBL COMPOUND" xref: CiteXplore:9819302 "PubMed citation" xref: NIST Chemistry WebBook:108-77-0 "CAS Registry Number" xref: Beilstein:124246 "Beilstein Registry Number" relationship: has_role CHEBI:50684 is_a: CHEBI:36683 is_a: CHEBI:38168 [Term] id: CHEBI:38169 name: monoamino-1,3,5-triazine synonym: "monoamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:27900 name: N-ethylammelide alt_id: CHEBI:911 alt_id: CHEBI:19352 def: "A dihydroxy-1,3,5-triazine that has formula C5H8N4O2." [] synonym: "N-ethylammelide" EXACT [ChemIDplus:] synonym: "6-(ethylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C5H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=ILHRXTGGTUPFJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:514972 "Beilstein Registry Number" xref: ChemIDplus:2630-10-6 "CAS Registry Number" xref: KEGG COMPOUND:2630-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C06558 "KEGG COMPOUND" xref: UM-BBD:c0168 "UM-BBD compID" is_a: CHEBI:38173 is_a: CHEBI:38169 relationship: has_functional_parent CHEBI:28134 [Term] id: CHEBI:28134 name: ammelide alt_id: CHEBI:19353 alt_id: CHEBI:912 def: "A dihydroxy-1,3,5-triazine that has formula C3H4N4O2." [] synonym: "6-amino-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Ammelide" EXACT [KEGG COMPOUND:] synonym: "C3H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSKUZVBSHIWEFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:645-93-2 "CAS Registry Number" xref: Gmelin:164827 "Gmelin Registry Number" xref: Beilstein:607754 "Beilstein Registry Number" xref: ChemIDplus:645-93-2 "CAS Registry Number" xref: UM-BBD:c0172 "UM-BBD compID" xref: KEGG COMPOUND:645-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C08734 "KEGG COMPOUND" is_a: CHEBI:38173 is_a: CHEBI:38169 [Term] id: CHEBI:17247 name: N-isopropylammelide alt_id: CHEBI:7300 alt_id: CHEBI:21741 alt_id: CHEBI:12603 def: "A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent." [] synonym: "6-(isopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Isopropylammelide" EXACT [KEGG COMPOUND:] synonym: "C6H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBFMBHXVWIURSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19581468 "PubMed citation" xref: Beilstein:515389 "Beilstein Registry Number" xref: CiteXplore:9422605 "PubMed citation" xref: Reaxys:515389 "Reaxys Registry Number" xref: CiteXplore:17660279 "PubMed citation" xref: CiteXplore:18237303 "PubMed citation" xref: KEGG COMPOUND:C06553 "KEGG COMPOUND" xref: KEGG COMPOUND:35200-63-6 "CAS Registry Number" xref: UM-BBD:c0162 "UM-BBD compID" relationship: has_functional_parent CHEBI:28134 is_a: CHEBI:38173 is_a: CHEBI:38169 [Term] id: CHEBI:21695 name: N-cyclopropylammelide alt_id: CHEBI:34868 def: "A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent." [] synonym: "N-cyclopropylammelide" EXACT [ChEBI:] synonym: "6-(cyclopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C6H8N4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)nc(NC2CC2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BLNVGTGPKHCQME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0762 "UM-BBD compID" xref: KEGG COMPOUND:C14149 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28134 is_a: CHEBI:38173 is_a: CHEBI:38169 [Term] id: CHEBI:38170 name: diamino-1,3,5-triazine synonym: "diamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:28646 name: ammeline alt_id: CHEBI:19607 alt_id: CHEBI:1125 def: "A monohydroxy-1,3,5-triazine that has formula C3H5N5O." [] synonym: "4,6-diamino-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammeline" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxy-4,6-diamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MASBWURJQFFLOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:645-92-1 "CAS Registry Number" xref: Gmelin:240503 "Gmelin Registry Number" xref: Beilstein:607753 "Beilstein Registry Number" xref: UM-BBD:c0171 "UM-BBD compID" xref: KEGG COMPOUND:645-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C08733 "KEGG COMPOUND" is_a: CHEBI:38172 is_a: CHEBI:38170 [Term] id: CHEBI:18316 name: 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol alt_id: CHEBI:5800 alt_id: CHEBI:20297 alt_id: CHEBI:11942 def: "A monohydroxy-1,3,5-triazine that has formula C8H15N5O." [] synonym: "4-(ethylamino)-6-(isopropylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyatrazine" RELATED [ChemIDplus:] synonym: "hydroxydechloroatrazine" RELATED [UM-BBD:] synonym: "4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Hydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "C8H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:612018 "Beilstein Registry Number" xref: ChemIDplus:2163-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C06552 "KEGG COMPOUND" xref: KEGG COMPOUND:2163-68-0 "CAS Registry Number" xref: UM-BBD:c0161 "UM-BBD compID" is_a: CHEBI:38170 is_a: CHEBI:38172 [Term] id: CHEBI:28363 name: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol alt_id: CHEBI:23599 alt_id: CHEBI:4376 def: "A monohydroxy-1,3,5-triazine that has formula C5H9N5O." [] synonym: "4-amino-6-(ethylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-6-(ethylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "Deisopropylhydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "C5H9N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XRVCXZWINJOORX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7313-54-4 "CAS Registry Number" xref: Beilstein:514971 "Beilstein Registry Number" xref: UM-BBD:c0167 "UM-BBD compID" xref: KEGG COMPOUND:C06557 "KEGG COMPOUND" xref: KEGG COMPOUND:7313-54-4 "CAS Registry Number" is_a: CHEBI:38170 is_a: CHEBI:38172 [Term] id: CHEBI:38071 name: 1,3,5-triazine-2,4-diamine def: "A diamino-1,3,5-triazine that has formula C3H5N5." [] synonym: "2,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "guanamine" RELATED [ChemIDplus:] synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "formoguanamine" RELATED [ChemIDplus:] synonym: "4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "diamino-s-triazine" RELATED [ChemIDplus:] synonym: "C3H5N5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXTWGWHSMCWGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:504-08-5 "CAS Registry Number" xref: Beilstein:113526 "Beilstein Registry Number" is_a: CHEBI:38170 [Term] id: CHEBI:38171 name: nitro-1,3,5-triazine synonym: "nitro-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:18920 name: 1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine def: "A nitro-1,3,5-triazine that has formula C3H5N5O4." [] synonym: "1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N5O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYWPLBFUPOGEQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0793 "UM-BBD compID" xref: Beilstein:795549 "Beilstein Registry Number" is_a: CHEBI:38171 [Term] id: CHEBI:19074 name: 1-nitro-1,2-dihydro-1,3,5-triazine def: "A nitro-1,3,5-triazine that has formula C3H4N4O2." [] synonym: "1-nitro-1,2-dihydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N4O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKITNQUCNTOHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0794 "UM-BBD compID" xref: Beilstein:8137433 "Beilstein Registry Number" is_a: CHEBI:38171 [Term] id: CHEBI:38172 name: monohydroxy-1,3,5-triazine synonym: "monohydroxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:38173 name: dihydroxy-1,3,5-triazine synonym: "dihydroxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:38175 name: triamino-1,3,5-triazine synonym: "triamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:30260 name: cyromazine alt_id: CHEBI:23504 alt_id: CHEBI:21697 alt_id: CHEBI:34661 def: "A triamino-1,3,5-triazine that has formula C6H10N6." [] synonym: "2,4-diamino-6-(cyclopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "N-cyclopropyl-1,3,5-triazine-2,4,6-triamine" RELATED [ChemIDplus:] synonym: "Larvadex" RELATED [ChemIDplus:] synonym: "Vetrazin" RELATED [ChemIDplus:] synonym: "N-cyclopropylmelamine" RELATED [UM-BBD:] synonym: "Trigard" RELATED [ChemIDplus:] synonym: "N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Cyclopropylamino-4,6-diamino-s-triazine" RELATED [KEGG COMPOUND:] synonym: "Cyromazine" EXACT [KEGG COMPOUND:] synonym: "Cyclopropylmelamine" RELATED [KEGG COMPOUND:] synonym: "C6H10N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(NC2CC2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:882879 "Beilstein Registry Number" xref: ChEMBL:793457 "ChEMBL COMPOUND" xref: UM-BBD:c0257 "UM-BBD compID" xref: ChemIDplus:66215-27-8 "CAS Registry Number" xref: KEGG COMPOUND:66215-27-8 "CAS Registry Number" xref: KEGG COMPOUND:C14147 "KEGG COMPOUND" relationship: has_role CHEBI:38060 is_a: CHEBI:38175 [Term] id: CHEBI:24564 name: hexamethylmelamine def: "A triamino-1,3,5-triazine that has formula C9H18N6." [] synonym: "N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "altretamine" RELATED INN [ChemIDplus:] synonym: "2,4,6-tris(dimethylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "HMM" RELATED [ChemIDplus:] synonym: "altretamina" RELATED INN [ChemIDplus:] synonym: "altretaminum" RELATED INN [ChemIDplus:] synonym: "Hexalen" RELATED BRAND_NAME [ChemIDplus:] synonym: "2,4,6-tris(dimethylamino)-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "Hexastat" RELATED BRAND_NAME [ChemIDplus:] synonym: "C9H18N6" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1nc(nc(n1)N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Altretamine "Wikipedia" xref: Beilstein:195058 "Beilstein Registry Number" xref: Patent:US3424752 "Patent" xref: NIST Chemistry WebBook:645-05-6 "CAS Registry Number" xref: ChemIDplus:645-05-6 "CAS Registry Number" xref: Patent:DE1240870 "Patent" xref: Gmelin:603940 "Gmelin Registry Number" xref: ChEMBL:486327 "ChEMBL COMPOUND" is_a: CHEBI:38175 [Term] id: CHEBI:53778 name: almitrine def: "A triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position." [] synonym: "almitrinum" RELATED INN [ChemIDplus:] synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "almitrine" RELATED INN [KEGG DRUG:] synonym: "almitrina" RELATED INN [ChemIDplus:] synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine" RELATED [ChEBI:] synonym: "C26H29F2N7" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=OBDOVFRMEYHSQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07126 "KEGG DRUG" xref: Patent:DE1947332 "Patent" xref: KEGG DRUG:27469-53-0 "CAS Registry Number" xref: DrugBank:27469-53-0 "CAS Registry Number" xref: Beilstein:595996 "Beilstein Registry Number" xref: DrugBank:DB01430 "DrugBank" xref: Patent:US3647794 "Patent" xref: ChEMBL:757667 "ChEMBL COMPOUND" xref: ChemIDplus:27469-53-0 "CAS Registry Number" is_a: CHEBI:38175 is_a: CHEBI:26144 relationship: has_role CHEBI:35337 [Term] id: CHEBI:38174 name: methylthio-1,3,5-triazine synonym: "methylthio-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:38062 name: 2-(methylthio)-1,3,5-triazine def: "A methylthio-1,3,5-triazine that has formula C4H5N3S." [] synonym: "2-(methylsulfanyl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3S" RELATED FORMULA [ChEBI:] synonym: "CSc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WOPHAXVWACNHPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:113091 "Beilstein Registry Number" is_a: CHEBI:38174 [Term] id: CHEBI:38928 name: 6-(methylthio)-1,3,5-triazine-2,4-diamine def: "A methylthio-1,3,5-triazine that has formula C4H7N5S." [] synonym: "6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:] synonym: "C4H7N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SFPNVVXUUHYBQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5397-01-3 "CAS Registry Number" xref: Beilstein:6402 "Beilstein Registry Number" xref: ChEMBL:291949 "ChEMBL COMPOUND" is_a: CHEBI:38174 relationship: has_functional_parent CHEBI:38062 [Term] id: CHEBI:38176 name: 1,3,5-triazinylamino nitrile synonym: "1,3,5-triazinylamino nitriles" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:38177 name: methoxy-1,3,5-triazine synonym: "methoxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 [Term] id: CHEBI:38929 name: 2-methoxy-1,3,5-triazine def: "A methoxy-1,3,5-triazine that has formula C4H5N3O." [] synonym: "2-methoxy-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMONXLWVRSCBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:113090 "Beilstein Registry Number" is_a: CHEBI:38177 [Term] id: CHEBI:38930 name: 6-methoxy-1,3,5-triazine-2,4-diamine def: "A methoxy-1,3,5-triazine that has formula C4H7N5O." [] synonym: "2,4-diamino-6-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-diamino-2-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "C4H7N5O" RELATED FORMULA [ChEBI:] synonym: "COc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVMFICQRQHBOOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2827-45-4 "CAS Registry Number" xref: Beilstein:136629 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38929 is_a: CHEBI:38177 [Term] id: CHEBI:27919 name: tretamine alt_id: CHEBI:9708 alt_id: CHEBI:27109 def: "A 1,3,5-triazine that has formula C9H12N6." [] synonym: "2,4,6-tris(aziridin-1-yl)-1,3,5-triazine" RELATED [ChEBI:] synonym: "2,4,6-tri(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tris(1-aziridinyl)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "tretamine" EXACT [ChemIDplus:] synonym: "2,4,6-tris(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tri(aziridin-1-yl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Triethylenemelamine" RELATED [KEGG COMPOUND:] synonym: "Trisaziridinyltriazine" RELATED [KEGG COMPOUND:] synonym: "TEM" RELATED [ChEBI:] synonym: "C9H12N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN1c1nc(nc(n1)N1CC1)N1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCJMVBFZDHPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:51-18-3 "CAS Registry Number" xref: ChemIDplus:51-18-3 "CAS Registry Number" xref: ChEMBL:552241 "ChEMBL COMPOUND" xref: Beilstein:242245 "Beilstein Registry Number" xref: KEGG COMPOUND:51-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C07642 "KEGG COMPOUND" is_a: CHEBI:26588 relationship: has_role CHEBI:22333 [Term] id: CHEBI:30262 name: 2,4,6-tris(hydroxyamino)-1,3,5-triazine def: "A 1,3,5-triazine that has formula C3H6N6O3." [] synonym: "N,N',N''-trihydroxy-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "ONc1nc(NO)nc(NO)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZVSRQPFVSOCAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:23374-70-1 "CAS Registry Number" xref: Beilstein:651122 "Beilstein Registry Number" is_a: CHEBI:26588 [Term] id: CHEBI:48009 name: N-glycosyl-1,3,5-triazine synonym: "N-glycosyl-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:26588 [Term] id: CHEBI:2038 name: 5-azacytidine def: "A N-glycosyl-1,3,5-triazine that has formula C8H12N4O5." [] synonym: "5-Azacytidine" EXACT [KEGG COMPOUND:] synonym: "5-azacytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "Azacitidine" RELATED [KEGG COMPOUND:] synonym: "C8H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:320-67-2 "CAS Registry Number" xref: Wikipedia:Azacitidine "Wikipedia" xref: KEGG COMPOUND:C11262 "KEGG COMPOUND" xref: ChEMBL:518401 "ChEMBL COMPOUND" is_a: CHEBI:48009 [Term] id: CHEBI:30263 name: terbutylazine def: "A 1,3,5-triazine that has formula C9H16ClN5." [] synonym: "N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Terbuthylazine" RELATED [NIST Chemistry WebBook:] synonym: "Terbutylazine" EXACT [ChemIDplus:] synonym: "Terbutylethylazine" RELATED [ChemIDplus:] synonym: "C9H16ClN5" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3951137 "Beilstein Registry Number" xref: ChEMBL:1328808 "ChEMBL COMPOUND" xref: ChemIDplus:5915-41-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5915-41-3 "CAS Registry Number" is_a: CHEBI:26588 [Term] id: CHEBI:39410 name: 1,2,4-triazines def: "Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure." [] xref: CiteXplore:20194696 "PubMed citation" is_a: CHEBI:38102 [Term] id: CHEBI:48018 name: N-glycosyl-1,2,4-triazine synonym: "N-glycosyl-1,2,4-triazines" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:39410 [Term] id: CHEBI:35668 name: 6-azauridine def: "A N-glycosyl-1,2,4-triazine that has formula C8H11N3O6." [] synonym: "2-beta-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "Azauridine" RELATED [ChemIDplus:] synonym: "6-azauridine" EXACT [ChEBI:] synonym: "6-Azauracil 1-riboside" RELATED [ChemIDplus:] synonym: "2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "2-beta-D-ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazine riboside" RELATED [ChemIDplus:] synonym: "C8H11N3O6" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYXSYVWAUAUWLD-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54-25-1 "CAS Registry Number" xref: Beilstein:32281 "Beilstein Registry Number" xref: ChEMBL:518921 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 is_a: CHEBI:48018 [Term] id: CHEBI:53745 name: 6-azauracil def: "A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions." [] synonym: "4(6)-Azauracil" RELATED [ChemIDplus:] synonym: "s-Triazine-3,5(2H,4H)-dione" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "as-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "as-Triazine-3,5-diol" RELATED [ChemIDplus:] synonym: "1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Azauracil" RELATED [ChemIDplus:] synonym: "1,2,4-Triazine-3,5-diol" RELATED [ChemIDplus:] synonym: "C3H3N3O2" RELATED FORMULA [ChEBI:] synonym: "O=c1cn[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=SSPYSWLZOPCOLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:116472 "Beilstein Registry Number" xref: ChemIDplus:461-89-2 "CAS Registry Number" xref: Gmelin:464327 "Gmelin Registry Number" xref: NIST Chemistry WebBook:461-89-2 "CAS Registry Number" is_a: CHEBI:39410 relationship: has_role CHEBI:35221 [Term] id: CHEBI:59099 name: 1,2,3-triazines is_a: CHEBI:38102 [Term] id: CHEBI:38260 name: pyrrolidines alt_id: CHEBI:38191 alt_id: CHEBI:26922 def: "Any of a class of heterocyclic amines having a saturated five-membered ring." [] is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:38275 name: pyrrolidinone synonym: "pyrrolidinones" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:43533 name: 1,5,5-trimethylpyrrolidin-2-one alt_id: CHEBI:36593 alt_id: CHEBI:43530 def: "A N-alkylpyrrolidine that has formula C7H13NO." [] synonym: "1,5,5-trimethylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" RELATED [PDBeChem:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YARDEGUIPATLSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109346 "Beilstein Registry Number" xref: PDBeChem:IP4 "PDBeChem" is_a: CHEBI:46775 is_a: CHEBI:38275 [Term] id: CHEBI:38615 name: cyclopiazonic acid alt_id: CHEBI:23498 alt_id: CHEBI:23499 synonym: "Cyclopiazonsaeuren" RELATED [ChEBI:] synonym: "cyclopiazonic acids" RELATED [ChEBI:] synonym: "Zyklopiazonsaeuren" RELATED [ChEBI:] is_a: CHEBI:38275 is_a: CHEBI:24828 relationship: has_role CHEBI:25442 [Term] id: CHEBI:22838 name: beta-cyclopiazonic acid synonym: "beta-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "beta-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 [Term] id: CHEBI:17233 name: (3Z,5S)-3-(1-hydroxyethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione alt_id: CHEBI:22837 alt_id: CHEBI:12393 def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." [] synonym: "(3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-cyclopiazonic acid" RELATED [UniProt:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDTVPRYVAHRIQ-BQGMYUGNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5356455 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:10365 relationship: is_conjugate_acid_of CHEBI:58067 is_a: CHEBI:22838 [Term] id: CHEBI:10365 name: (5S)-3-acetyl-4-hydroxy-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}-1,5-dihydro-2H-pyrrol-2-one def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." [] synonym: "(5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "dehydrodisecocyclopiazonic acid" RELATED [ChemIDplus:] synonym: "(S)-3-acetyl-1,5-dihydro-4-hydroxy-5-((4-(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-2H-pyrrol-2-one" RELATED [ChemIDplus:] synonym: "C20H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)C(C(C)=O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVUXMIXDFMUPLL-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02899 "KEGG COMPOUND" xref: ChemIDplus:31008-70-5 "CAS Registry Number" relationship: is_tautomer_of CHEBI:17233 is_a: CHEBI:22838 [Term] id: CHEBI:12336 name: alpha-cyclopiazonic acids synonym: "alpha-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "alpha-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 [Term] id: CHEBI:17734 name: alpha-cyclopiazonic acid alt_id: CHEBI:10227 alt_id: CHEBI:22449 def: "A member of the alpha-cyclopiazonic acids that has formula C20H20N2O3." [] synonym: "(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cyclopiazonic acid" EXACT [UniProt:] synonym: "alpha-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "alpha-Cyclopiazonic acid" EXACT [KEGG COMPOUND:] synonym: "C20H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6874884 "Beilstein Registry Number" xref: ChEMBL:587211 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03032 "KEGG COMPOUND" xref: ChemIDplus:83136-88-3 "CAS Registry Number" is_a: CHEBI:12336 relationship: is_conjugate_acid_of CHEBI:58256 relationship: is_tautomer_of CHEBI:22450 [Term] id: CHEBI:22450 name: (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one def: "An alpha-cyclopiazonic acid that has formula C20H20N2O3." [] synonym: "cyclopiazonic acid" RELATED [ChemIDplus:] synonym: "(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZINUGQCTHLQAZ-DQYPLSBCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18172-33-3 "CAS Registry Number" xref: ChEMBL:574535 "ChEMBL COMPOUND" xref: Beilstein:707309 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:17734 is_a: CHEBI:12336 [Term] id: CHEBI:42229 name: (3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H16N2O2." [] synonym: "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:] synonym: "(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O2" RELATED FORMULA [PDBeChem:] synonym: "CC(O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5?,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMPAAAEMQSIAK-BYRXKDITSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:ECQ "PDBeChem" is_a: CHEBI:38275 [Term] id: CHEBI:43644 name: (3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H14N2O2." [] synonym: "(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:] synonym: "C8H14N2O2" RELATED FORMULA [PDBeChem:] synonym: "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDIYLJAXOWYNO-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 [Term] id: CHEBI:44618 name: (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H14N2O3." [] synonym: "C8H14N2O3" RELATED FORMULA [PDBeChem:] synonym: "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFXLIWWJCODDL-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OCQ "PDBeChem" is_a: CHEBI:38275 [Term] id: CHEBI:44348 name: N-ethylsuccinimide def: "A dicarboximide that has formula C6H9NO2." [] synonym: "N-Ethylsuccinimide" EXACT [ChemIDplus:] synonym: "1-ETHYL-PYRROLIDINE-2,5-DIONE" RELATED [PDBeChem:] synonym: "1-ethylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAZCVNUKKZTLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:116095 "Beilstein Registry Number" xref: ChemIDplus:2314-78-5 "CAS Registry Number" xref: PDBeChem:NEN "PDBeChem" is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:44835 name: 5-oxopyrrolidine-2-carbaldehyde alt_id: CHEBI:41497 alt_id: CHEBI:44834 is_a: CHEBI:38275 is_a: CHEBI:46779 [Term] id: CHEBI:46424 name: 5-\{[(2-amino-9H-purin-6-yl)oxy]methyl\}pyrrolidin-2-one is_a: CHEBI:20702 is_a: CHEBI:38275 [Term] id: CHEBI:40318 name: N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl\}thieno[3,2-b]pyridine-2-sulfonamide is_a: CHEBI:37942 is_a: CHEBI:24922 is_a: CHEBI:38275 [Term] id: CHEBI:47240 name: (4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone is_a: CHEBI:37143 is_a: CHEBI:37141 is_a: CHEBI:35624 is_a: CHEBI:38275 is_a: CHEBI:24922 [Term] id: CHEBI:51885 name: BODIPY 630/650-X def: "A BODIPY dye that has formula C33H31BF2N4O6S." [] synonym: "6-(((4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s- indacene-3-yl)styryloxy)acetyl)aminohexanoic acid" RELATED [ChEBI:] synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-{4-[2-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)ethenyl]phenoxy}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H31BF2N4O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBGLTNFAMQEEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:38275 is_a: CHEBI:51123 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:51887 name: BODIPY FL-X def: "A BODIPY dye that has formula C24H29BF2N4O5." [] synonym: "6-((4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C24H29BF2N4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)" RELATED InChI [ChEBI:] synonym: "InChIKey=AWACOFBGFAKYPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:51891 name: BODIPY TMR-X def: "A BODIPY dye that has formula C31H35BF2N4O6." [] synonym: "[N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(2-{[5-(4-methoxyphenyl)-1H-pyrrol-2-yl-kappaN]methylene}-3,5-dimethyl-2H-pyrrol-4-yl-kappaN)propanamidato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-((4,4-difluoro-1,3-dimethyl-5-(4-methoxyphenyl)-4- bora-3a,4a-diaza-s-indacene-2-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C31H35BF2N4O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRDQURHVJJVDRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:51892 name: BODIPY TR-X def: "A BODIPY dye that has formula C31H29BF2N4O6S." [] synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(((4-(4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)phenoxy)acetyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C31H29BF2N4O6S" RELATED FORMULA [ChEBI:] synonym: "F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYPKNAEMUYMBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51893 name: BODIPY 650/665-X def: "A BODIPY dye that has formula C33H32BF2N5O6." [] synonym: "(2-[4-(2-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN~1~)methylene]-2H-pyrrol-5-yl-kappaN}ethenyl)phenoxy]-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(((4,4-difluoro-5-(2-pyrrolyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)styryloxy)acetyl)aminohexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C33H32BF2N5O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDXXFTJLAKSQSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:52253 name: QSY35 succinimidyl ester def: "A pyrrolidinone that has formula C18H13N5O7." [] synonym: "QSY 35" RELATED [ChEBI:] synonym: "1-[({4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenyl}acetyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H13N5O7" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(Nc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H13N5O7/c24-14-7-8-15(25)22(14)29-16(26)9-10-1-3-11(4-2-10)19-12-5-6-13(23(27)28)18-17(12)20-30-21-18/h1-6,19H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRIOMQGYOXUCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_role CHEBI:51217 [Term] id: CHEBI:104872 name: rolipram alt_id: CHEBI:32104 def: "Pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor." [] synonym: "ZK 62711" RELATED [ChemIDplus:] synonym: "4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone" RELATED [ChemIDplus:] synonym: "rolipram" RELATED INN [ChemIDplus:] synonym: "rolipramum" RELATED INN [ChemIDplus:] synonym: "4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6337325 "Patent" xref: CiteXplore:18347080 "PubMed citation" xref: CiteXplore:11737051 "PubMed citation" xref: CiteXplore:11555183 "PubMed citation" xref: CiteXplore:19554392 "PubMed citation" xref: CiteXplore:17390056 "PubMed citation" xref: CiteXplore:11239354 "PubMed citation" xref: CiteXplore:12447004 "PubMed citation" xref: CiteXplore:11739553 "PubMed citation" xref: CiteXplore:15646801 "PubMed citation" xref: CiteXplore:15277469 "PubMed citation" xref: CiteXplore:19569465 "PubMed citation" xref: CiteXplore:17081698 "PubMed citation" xref: CiteXplore:16442096 "PubMed citation" xref: CiteXplore:12003795 "PubMed citation" xref: Wikipedia:Rolipram "Wikipedia" xref: CiteXplore:16242629 "PubMed citation" xref: CiteXplore:11163637 "PubMed citation" xref: CiteXplore:17489366 "PubMed citation" xref: CiteXplore:12191588 "PubMed citation" xref: CiteXplore:18554698 "PubMed citation" xref: CiteXplore:11408555 "PubMed citation" xref: Patent:US4193926 "Patent" xref: DrugBank:DB01954 "DrugBank" xref: CiteXplore:16962789 "PubMed citation" xref: CiteXplore:15790951 "PubMed citation" xref: CiteXplore:18311187 "PubMed citation" xref: CiteXplore:16968783 "PubMed citation" xref: CiteXplore:16190900 "PubMed citation" xref: CiteXplore:12508846 "PubMed citation" xref: CiteXplore:15374348 "PubMed citation" xref: Reaxys:1588548 "Reaxys Registry Number" xref: Patent:WO2011143607 "Patent" xref: CiteXplore:15744818 "PubMed citation" xref: CiteXplore:17097801 "PubMed citation" xref: CiteXplore:16022866 "PubMed citation" xref: CiteXplore:16250839 "PubMed citation" xref: CiteXplore:16253125 "PubMed citation" xref: CiteXplore:16254133 "PubMed citation" xref: CiteXplore:16010295 "PubMed citation" xref: CiteXplore:12065724 "PubMed citation" xref: CiteXplore:15839805 "PubMed citation" xref: CiteXplore:16129118 "PubMed citation" xref: CiteXplore:18437099 "PubMed citation" xref: CiteXplore:18424161 "PubMed citation" xref: CiteXplore:11992650 "PubMed citation" xref: CiteXplore:11978843 "PubMed citation" xref: CiteXplore:11959789 "PubMed citation" xref: CiteXplore:15114341 "PubMed citation" xref: CiteXplore:15986861 "PubMed citation" xref: CiteXplore:16455619 "PubMed citation" xref: CiteXplore:16077397 "PubMed citation" xref: Beilstein:1588548 "Beilstein Registry Number" xref: ChemIDplus:61413-54-5 "CAS Registry Number" xref: KEGG DRUG:D01783 "KEGG DRUG" is_a: CHEBI:38275 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:50218 [Term] id: CHEBI:59540 name: (+)-rolipram def: "The (S)-enantiomer of rolipram." [] synonym: "(4S)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-rolipram" RELATED [ChEBI:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:282163 "ChEMBL COMPOUND" xref: ChemIDplus:85416-73-5 "CAS Registry Number" is_a: CHEBI:104872 relationship: is_enantiomer_of CHEBI:40133 [Term] id: CHEBI:40133 name: (-)-rolipram alt_id: CHEBI:40062 alt_id: CHEBI:45436 alt_id: CHEBI:40127 alt_id: CHEBI:281755 def: "The (R)-enantiomer of rolipram." [] synonym: "(R)-(-)-rolipram" RELATED [ChEBI:] synonym: "(R)-rolipram" RELATED [ChEBI:] synonym: "(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ROLIPRAM" RELATED [PDBeChem:] synonym: "(R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one" RELATED [ChEMBL:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5442919 "Beilstein Registry Number" xref: PDBeChem:ROL "PDBeChem" is_a: CHEBI:104872 relationship: is_enantiomer_of CHEBI:59540 [Term] id: CHEBI:681848 name: doxapram def: "N-Ethylpyrrolidin-2-one in which both or the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." [] synonym: "Doxapram" EXACT [ChEMBL:] synonym: "1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone" RELATED [ChemIDplus:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-doxapram" RELATED [ChEBI:] synonym: "doxapram" RELATED INN [KEGG DRUG:] synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDJYSQDBULQSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07873 "KEGG DRUG" xref: Beilstein:628691 "Beilstein Registry Number" xref: KEGG DRUG:309-29-5 "CAS Registry Number" xref: DrugBank:DB00561 "DrugBank" xref: ChemIDplus:309-29-5 "CAS Registry Number" xref: Patent:US3192206 "Patent" xref: Patent:BE613734 "Patent" xref: Wikipedia:Doxapram "Wikipedia" is_a: CHEBI:38275 is_a: CHEBI:38785 relationship: has_role CHEBI:35337 [Term] id: CHEBI:59842 name: (R)-doxapram def: "The (R)-enantiomer of doxapram." [] synonym: "(4R)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "doxapram" RELATED INN [KEGG DRUG:] synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN1C[C@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDJYSQDBULQSI-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:521030 "ChEMBL COMPOUND" xref: DrugBank:DB00561 "DrugBank" is_a: CHEBI:681848 relationship: is_enantiomer_of CHEBI:59843 [Term] id: CHEBI:59843 name: (S)-doxapram def: "The (S)-enantiomer of doxapram." [] synonym: "(4S)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "doxapram" RELATED INN [KEGG DRUG:] synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN1C[C@@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDJYSQDBULQSI-JOCHJYFZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:521031 "ChEMBL COMPOUND" xref: DrugBank:DB00561 "DrugBank" is_a: CHEBI:681848 relationship: is_enantiomer_of CHEBI:59842 [Term] id: CHEBI:4887 name: ethosuximide alt_id: CHEBI:131811 def: "Pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures." [] synonym: "alpha-ethyl-alpha-methylsuccinimide" RELATED [ChemIDplus:] synonym: "3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methyl-gamma-ethyl-succinimide" RELATED [ChemIDplus:] synonym: "ethosuximidum" RELATED INN [ChemIDplus:] synonym: "3-methyl-3-ethylpyrrolidine-2,5-dione" RELATED [ChemIDplus:] synonym: "ethosuximide" RELATED INN [ChemIDplus:] synonym: "etosuximida" RELATED INN [ChemIDplus:] synonym: "gamma-ethyl-gamma-methyl-succinimide" RELATED [ChEBI:] synonym: "Ethosuximide" EXACT [KEGG COMPOUND:] synonym: "Aethosuximide" RELATED [ChemIDplus:] synonym: "3-methyl-3-ethylsuccinimide" RELATED [ChemIDplus:] synonym: "3-ethyl-3-methylsuccinimide" RELATED [ChemIDplus:] synonym: "2-ethyl-2-methylsuccinimide" RELATED [ChemIDplus:] synonym: "3-ethyl-3-methyl-2,5-pyrrolidinedione" RELATED [ChEBI:] synonym: "alpha-methyl-alpha-ethylsuccinimide" RELATED [ChemIDplus:] synonym: "(+-)-2-ethyl-2-methylsuccinimide" RELATED [ChemIDplus:] synonym: "2-methyl-2-ethylsuccinimide" RELATED [ChemIDplus:] synonym: "C7H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-67-8 "CAS Registry Number" xref: DrugBank:DB00593 "DrugBank" xref: NIST Chemistry WebBook:77-67-8 "CAS Registry Number" xref: KEGG COMPOUND:77-67-8 "CAS Registry Number" xref: KEGG DRUG:D00539 "KEGG DRUG" xref: KEGG COMPOUND:C07505 "KEGG COMPOUND" xref: Wikipedia:Ethosuximide "Wikipedia" xref: ChEMBL:1681105 "PubMed citation" xref: ChEMBL:1992141 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:9016327 "PubMed citation" xref: ChEMBL:3820228 "PubMed citation" xref: ChEMBL:17011080 "PubMed citation" xref: ChEMBL:8627613 "PubMed citation" xref: ChEMBL:3336019 "PubMed citation" xref: ChEMBL:2061925 "PubMed citation" xref: ChEMBL:17046248 "PubMed citation" xref: ChEMBL:17451232 "PubMed citation" xref: ChEMBL:17481896 "PubMed citation" xref: ChEMBL:2308142 "PubMed citation" xref: ChEMBL:2296016 "PubMed citation" xref: ChEMBL:1847429 "PubMed citation" xref: ChEMBL:8246220 "PubMed citation" xref: ChEMBL:8691481 "PubMed citation" is_a: CHEBI:38275 is_a: CHEBI:35356 relationship: has_role CHEBI:35623 [Term] id: CHEBI:60354 name: (R)-ethosuximide def: "The (R)-enantiomer of ethosuximide." [] synonym: "(3R)-3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ethosuximide" RELATED INN [ChEBI:] synonym: "ethosuximida" RELATED INN [ChEBI:] synonym: "(R)-2-methyl-2-ethylsuccinimide" RELATED [ChEBI:] synonym: "ethosuximidum" RELATED INN [ChEBI:] synonym: "C7H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAPOVYFOVVWLRS-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00593 "DrugBank" xref: ChEMBL:1013802 "ChEMBL COMPOUND" is_a: CHEBI:4887 relationship: is_enantiomer_of CHEBI:60355 [Term] id: CHEBI:60355 name: (S)-ethosuximide def: "The (S)-enantiomer of ethosuximide." [] synonym: "ethosuximida" RELATED INN [ChEBI:] synonym: "ethosuximide" RELATED INN [ChEBI:] synonym: "(S)-2-methyl-2-ethylsuccinimide" RELATED [ChEBI:] synonym: "(3S)-3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ethosuximidum" RELATED INN [ChEBI:] synonym: "C7H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAPOVYFOVVWLRS-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00593 "DrugBank" is_a: CHEBI:4887 relationship: is_enantiomer_of CHEBI:60354 [Term] id: CHEBI:26456 name: pyrrolidine alkaloid synonym: "pyrrolidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:38260 [Term] id: CHEBI:46750 name: hygrine alt_id: CHEBI:18717 alt_id: CHEBI:5820 def: "A pyrrolidine alkaloid that has formula C8H15NO." [] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "(R)-hygrine" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [NIST Chemistry WebBook:] synonym: "(+)-Hygrine" RELATED [KEGG COMPOUND:] synonym: "Hygrine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADKXZIOQKHHDNQ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80977 "Beilstein Registry Number" xref: KEGG COMPOUND:C06179 "KEGG COMPOUND" xref: KEGG COMPOUND:496-49-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:92 is_a: CHEBI:46775 is_a: CHEBI:26456 [Term] id: CHEBI:27920 name: cuscohygrine alt_id: CHEBI:23415 alt_id: CHEBI:3963 def: "A pyrrolidine alkaloid that has formula C13H24N2O." [] synonym: "(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [ChemIDplus:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-Cuscohygrine" RELATED [ChemIDplus:] synonym: "Cuskhygrine" RELATED [KEGG COMPOUND:] synonym: "Cuscohygrine" EXACT [KEGG COMPOUND:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEBIACKKLGVLFZ-TXEJJXNPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10142 "Beilstein Registry Number" xref: ChemIDplus:454-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:454-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C06521 "KEGG COMPOUND" xref: KEGG COMPOUND:454-14-8 "CAS Registry Number" is_a: CHEBI:46775 is_a: CHEBI:26456 [Term] id: CHEBI:92 name: (-)-hygrine def: "A pyrrolidine alkaloid that has formula C8H15NO." [] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "(S)-hygrine" RELATED [ChEBI:] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Hygrine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADKXZIOQKHHDNQ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11359 "KEGG COMPOUND" xref: Beilstein:80978 "Beilstein Registry Number" xref: KEGG COMPOUND:65941-22-2 "CAS Registry Number" is_a: CHEBI:26456 relationship: is_enantiomer_of CHEBI:46750 is_a: CHEBI:46775 [Term] id: CHEBI:45149 name: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone is_a: CHEBI:38260 is_a: CHEBI:46810 [Term] id: CHEBI:46767 name: pyrrolidinecarboxylic acid synonym: "pyrrolidinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:46768 name: fluoropyrrolidine synonym: "fluoropyrrolidines" RELATED [ChEBI:] is_a: CHEBI:37143 is_a: CHEBI:38260 [Term] id: CHEBI:46769 name: aminopyrrolidine synonym: "aminopyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:45984 name: 2''-(4-methoxyphenyl)-5-(3-aminopyrrolidin-1-yl)-2,5',2',5''-ter(benzimidazole) is_a: CHEBI:22715 is_a: CHEBI:46769 is_a: CHEBI:36820 [Term] id: CHEBI:36143 name: miboplatin def: "A platinum coordination entity that has formula C11H18N2O4Pt." [] synonym: "(SP-4-3)-[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']{1-[(2R)-pyrrolidin-2-yl-kappaN]methanamine-kappaN}platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "miboplatin" EXACT [ChemIDplus:] synonym: "C11H18N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]11OC(=O)C2(CCC2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4.C5H12N2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-4-5-2-1-3-7-5;/h1-3H2,(H,7,8)(H,9,10);5,7H,1-4,6H2;/q;;+2/p-2/t;5-;/m.1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXUHLUDUCZQMDI-UTYJZAQGSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:488680 "Gmelin Registry Number" xref: ChemIDplus:103775-75-3 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:33862 is_a: CHEBI:38260 [Term] id: CHEBI:46772 name: pyrrolidine N-oxide synonym: "pyrrolidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:35580 [Term] id: CHEBI:46773 name: hydroxypyrrolidine synonym: "hydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:46776 name: dihydroxypyrrolidine synonym: "dihydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:46773 [Term] id: CHEBI:42697 name: (2R,3R,4S)-2-(\{[(1S)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol def: "A dihydroxypyrrolidine that has formula C13H20N2O3." [] synonym: "(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:] synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:] synonym: "OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGMKEJTXCCFISS-FVCCEPFGSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GB2 "PDBeChem" xref: ChEMBL:417022 "ChEMBL COMPOUND" is_a: CHEBI:46776 [Term] id: CHEBI:42787 name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol def: "A dihydroxypyrrolidine that has formula C13H20N2O3." [] synonym: "(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:] synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:] synonym: "OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGMKEJTXCCFISS-MROQNXINSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GB1 "PDBeChem" xref: ChEMBL:417021 "ChEMBL COMPOUND" is_a: CHEBI:46776 [Term] id: CHEBI:44118 name: (3S,4R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:43317 name: 1,4-dideoxy-1,4-iminoribitol is_a: CHEBI:46776 [Term] id: CHEBI:4289 name: 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine is_a: CHEBI:46776 [Term] id: CHEBI:43362 name: immucillin H def: "A dihydroxypyrrolidine that has formula C11H14N4O4." [] synonym: "Fodosine" RELATED [ChemIDplus:] synonym: "1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:] synonym: "(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol" RELATED [PDBeChem:] synonym: "Forodesine" RELATED [ChemIDplus:] synonym: "(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Immucillin-H" RELATED [ChemIDplus:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWKXDMQDITUYRK-KUBHLMPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:460237 "ChEMBL COMPOUND" xref: PDBeChem:IMH "PDBeChem" xref: ChemIDplus:209799-67-7 "CAS Registry Number" xref: Beilstein:8574770 "Beilstein Registry Number" is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:43467 name: immucillin G def: "A dihydroxypyrrolidine that has formula C11H15N5O4." [] synonym: "1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:] synonym: "2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:] synonym: "Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBIDJCVAURJXFG-PVEDRDFWSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IMG "PDBeChem" xref: ChEMBL:554608 "ChEMBL COMPOUND" xref: Beilstein:8581250 "Beilstein Registry Number" is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:42683 name: (2R,3R,4S,5R)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)-5-methylpyrrolidine-3,4-diol def: "A dihydroxypyrrolidine that is 5-methylpyrrolidine-3,4-diol bearing a {[(1R)-2-hydroxy-1-phenylethyl]amino}methyl substituent at position 2." [] synonym: "(2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHLOMLBNZUMIHX-QKGWFMCXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GB3 "PDBeChem" is_a: CHEBI:46776 [Term] id: CHEBI:46134 name: (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:44290 name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:42033 name: 2,5-dideoxy-2,5-imino-D-glucitol is_a: CHEBI:46776 [Term] id: CHEBI:46777 name: monohydroxypyrrolidine synonym: "monohydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:46773 [Term] id: CHEBI:39663 name: (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:45867 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46775 is_a: CHEBI:46777 [Term] id: CHEBI:46194 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(cyclohexylthio)methyl]pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46775 is_a: CHEBI:46777 [Term] id: CHEBI:40148 name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-(2'-\{[(3R)-3-hydroxypyrrolidin-1-yl]methyl\}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one is_a: CHEBI:46699 is_a: CHEBI:37143 is_a: CHEBI:46777 is_a: CHEBI:51545 [Term] id: CHEBI:41950 name: 3-hydroxy-4-hydroxymethyl-1-(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)pyrrolidinium is_a: CHEBI:38670 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:338412 name: (-)-anisomycin alt_id: CHEBI:2737 alt_id: CHEBI:40748 def: "An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system." [] synonym: "(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate" RELATED [ChemIDplus:] synonym: "2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate" RELATED [ChemIDplus:] synonym: "2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine" RELATED [ChemIDplus:] synonym: "Anisomycin" RELATED [KEGG COMPOUND:] synonym: "C14H19NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKJYKKNCCRKFSL-RDBSUJKOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:6834379 "PubMed citation" xref: Beilstein:20705 "Beilstein Registry Number" xref: ChemIDplus:22862-76-6 "CAS Registry Number" xref: Wikipedia:Anisomycin "Wikipedia" xref: ChEMBL:16005213 "PubMed citation" xref: KEGG COMPOUND:C11281 "KEGG COMPOUND" xref: KEGG COMPOUND:22862-76-6 "CAS Registry Number" xref: PDBeChem:ANM "PDBeChem" is_a: CHEBI:46777 is_a: CHEBI:25558 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:59517 relationship: has_role CHEBI:48001 [Term] id: CHEBI:46775 name: N-alkylpyrrolidine synonym: "N-alkylpyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:41593 name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol def: "A chromanol that has formula C28H31NO4." [] synonym: "(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL" EXACT [PDBeChem:] synonym: "C28H31NO4" RELATED FORMULA [PDBeChem:] synonym: "C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPVKGTWRXBSJKO-LHXLBICKSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CM4 "PDBeChem" xref: ChEMBL:401864 "ChEMBL COMPOUND" is_a: CHEBI:23229 is_a: CHEBI:46775 [Term] id: CHEBI:6011 name: isoficine is_a: CHEBI:38686 is_a: CHEBI:46775 [Term] id: CHEBI:5059 name: ficine is_a: CHEBI:38686 is_a: CHEBI:46775 [Term] id: CHEBI:33534 name: N,N'-(9-\{[4-(dimethylamino)phenyl]amino\}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) def: "An acridine that has formula C35H43N7O2." [] synonym: "9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine" RELATED [ChEBI:] synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H43N7O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=RKPYSYRMIXRZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9603680 "Beilstein Registry Number" xref: ChEMBL:331006 "ChEMBL COMPOUND" is_a: CHEBI:22213 is_a: CHEBI:46775 [Term] id: CHEBI:40608 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:40620 name: (2S,3R)-2-(4-\{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:40702 name: (2S,3R)-2-(4-\{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:41245 name: 1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl\}phenoxy)ethyl]pyrrolidine is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:41226 name: 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:40713 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:41172 name: \{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl\}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:39032 name: N-cyclohexylpyrrolidine def: "A ring assembly that has formula C10H19N." [] synonym: "1-cyclohexylpyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBBXWVIXXPSOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7731-02-4 "CAS Registry Number" xref: Beilstein:104987 "Beilstein Registry Number" xref: ChemIDplus:7731-02-4 "CAS Registry Number" is_a: CHEBI:36820 is_a: CHEBI:46775 [Term] id: CHEBI:39030 name: perfluoro-N-cyclohexylpyrrolidine def: "An organofluorine compound that has formula C10F19N." [] synonym: "FCHP" RELATED [ChEBI:] synonym: "F-N-cyclohexylpyrrolidine" RELATED [ChEBI:] synonym: "2,2,3,3,4,4,5,5-octafluoro-1-(undecafluorocyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYYBBMCBAFICKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3574673 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39032 [Term] id: CHEBI:31762 name: lanperisone hydrochloride is_a: CHEBI:37143 is_a: CHEBI:46775 [Term] id: CHEBI:47283 name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is_a: CHEBI:37141 is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:50922 name: eletriptan def: "Eletriptan is an N-alkylpyrrolidine, being N-methylpyrrolidine in which the pro-R hydrogen at position 2 is substituted by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group." [] synonym: "eletriptan" RELATED INN [ChEBI:] synonym: "3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "eletriptan" RELATED INN [ChemIDplus:] synonym: "eletriptan" RELATED INN [ChEBI:] synonym: "eletriptanum" RELATED INN [ChEBI:] synonym: "C22H26N2O2S" RELATED FORMULA [KEGG DRUG:] synonym: "CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5545644 "Patent" xref: ChemIDplus:143322-58-1 "CAS Registry Number" xref: DrugBank:DB00216 "DrugBank" xref: KEGG DRUG:D07887 "KEGG DRUG" xref: Wikipedia:Eletriptan "Wikipedia" xref: Patent:US6110940 "Patent" xref: ChEMBL:521034 "ChEMBL COMPOUND" xref: Patent:WO9206973 "Patent" xref: Reaxys:8441596 "Reaxys Registry Number" is_a: CHEBI:24828 is_a: CHEBI:46775 is_a: CHEBI:35850 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35475 relationship: is_conjugate_base_of CHEBI:61177 [Term] id: CHEBI:3738 name: clemastine alt_id: CHEBI:569763 def: "2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." [] synonym: "clemastinum" RELATED INN [ChemIDplus:] synonym: "clemastine" RELATED INN [ChemIDplus:] synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine" RELATED [ChemIDplus:] synonym: "(+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "Clemastine" EXACT [KEGG COMPOUND:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "clemastina" RELATED INN [ChemIDplus:] synonym: "C21H26ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNNUSGIPVFPVBX-NHCUHLMSSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00283 "DrugBank" xref: NIST Chemistry WebBook:15686-51-8 "CAS Registry Number" xref: KEGG DRUG:D03535 "KEGG DRUG" xref: KEGG COMPOUND:C06913 "KEGG COMPOUND" xref: Wikipedia:Clemastine "Wikipedia" xref: Beilstein:6486432 "Beilstein Registry Number" xref: ChemIDplus:15686-51-8 "CAS Registry Number" xref: KEGG COMPOUND:15686-51-8 "CAS Registry Number" xref: Patent:GB942152 "Patent" xref: ChEMBL:18788725 "PubMed citation" is_a: CHEBI:46775 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:59683 [Term] id: CHEBI:46778 name: pyrrolidinoquinazoline synonym: "pyrrolidinoquinazolines" RELATED [ChEBI:] is_a: CHEBI:38260 is_a: CHEBI:38530 [Term] id: CHEBI:44804 name: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline is_a: CHEBI:38771 is_a: CHEBI:46778 [Term] id: CHEBI:44919 name: 6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline is_a: CHEBI:46778 [Term] id: CHEBI:46779 name: pyrrolidinecarbaldehyde synonym: "pyrrolidinecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:38260 [Term] id: CHEBI:46783 name: pyrrolidinecarbohydrazide synonym: "pyrrolidinecarbohydrazides" RELATED [ChEBI:] is_a: CHEBI:35363 is_a: CHEBI:38260 [Term] id: CHEBI:48293 name: epolamine def: "A pyrrolidine that has formula C6H13NO." [] synonym: "1-(2-hydroxyethyl)pyrrolidine" RELATED [ChemIDplus:] synonym: "pyrrolidinoethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(pyrrolidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolidinoethanol" RELATED [ChemIDplus:] synonym: "N-beta-hydroxyethylpyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "1-pyrrolidineethanol" RELATED [ChemIDplus:] synonym: "HEP" RELATED [NIST Chemistry WebBook:] synonym: "C6H13NO" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102976 "Beilstein Registry Number" xref: ChEMBL:296666 "ChEMBL COMPOUND" xref: ChemIDplus:2955-88-6 "CAS Registry Number" is_a: CHEBI:38260 relationship: is_conjugate_base_of CHEBI:48312 [Term] id: CHEBI:48312 name: 1-(2-hydroxyethyl)pyrrolidinium def: "A pyrrolidine that has formula C6H14NO." [] synonym: "1-(2-hydroxyethyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:363196 "Gmelin Registry Number" is_a: CHEBI:38260 relationship: is_conjugate_acid_of CHEBI:48293 [Term] id: CHEBI:47334 name: 5-chloro-6-\{[(2Z)-2-iminopyrrolidin-1-yl]methyl\}uracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38260 is_a: CHEBI:36683 [Term] id: CHEBI:47349 name: N-(\{(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl\}methyl)isoquinoline-5-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38260 is_a: CHEBI:24922 [Term] id: CHEBI:50468 name: pyrrolidin-2-ylmethylamine def: "A pyrrolidine that has formula C5H12N2." [] synonym: "2-pyrrolidinemethanamine" RELATED [ChemIDplus:] synonym: "1-pyrrolidin-2-ylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2" RELATED FORMULA [ChEBI:] synonym: "NCC1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:325442 "Gmelin Registry Number" xref: ChemIDplus:57734-57-3 "CAS Registry Number" is_a: CHEBI:38260 [Term] id: CHEBI:44632 name: (S)-pyrrolidin-2-ylmethylamine def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." [] synonym: "(2S)-PYRROLIDIN-2-YLMETHYLAMINE" RELATED [PDBeChem:] synonym: "1-[(2S)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2" RELATED FORMULA [PDBeChem:] synonym: "NC[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26658 "Gmelin Registry Number" xref: Gmelin:1124300 "Gmelin Registry Number" xref: PDBeChem:P2Y "PDBeChem" xref: Beilstein:79842 "Beilstein Registry Number" is_a: CHEBI:50468 relationship: is_enantiomer_of CHEBI:50470 [Term] id: CHEBI:50470 name: (R)-pyrrolidin-2-ylmethylamine def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." [] synonym: "1-[(2R)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2" RELATED FORMULA [ChEBI:] synonym: "NC[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4839749 "Beilstein Registry Number" is_a: CHEBI:50468 relationship: is_enantiomer_of CHEBI:44632 [Term] id: CHEBI:52140 name: clemizole def: "A pyrrolidine that has formula C19H20ClN3." [] synonym: "1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole" RELATED [ChemIDplus:] synonym: "clemizole" RELATED INN [ChemIDplus:] synonym: "clemizol" RELATED INN [ChemIDplus:] synonym: "clemizolum" RELATED INN [ChemIDplus:] synonym: "1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:323050 "Beilstein Registry Number" xref: ChEMBL:931827 "ChEMBL COMPOUND" xref: ChemIDplus:442-52-4 "CAS Registry Number" is_a: CHEBI:24828 relationship: is_conjugate_base_of CHEBI:52146 is_a: CHEBI:38260 [Term] id: CHEBI:60634 name: lefradafiban def: "A biphenyloxy pyrrolidinone diester. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist." [] synonym: "methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]([1,1'-biphenyl]-4-yl)}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lefradafiban" RELATED INN [ChemIDplus:] synonym: "3-pyrrolidineacetic acid, 5-[[[4'-[imino[(methoxycarbonyl) amino]methyl] [1,1'-biphenyl]-4-yl]oxy]methyl]-2-oxo-,methyl ester, (3S-trans)" RELATED [ChEBI:] synonym: "C23H25N3O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGCFXITVMNNKON-ROUUACIJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149503-79-7 "CAS Registry Number" xref: Reaxys:14535302 "Reaxys Registry Number" is_a: CHEBI:38260 relationship: has_role CHEBI:50266 is_a: CHEBI:51307 [Term] id: CHEBI:26151 name: piperidines is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:26147 name: piperidine alkaloid synonym: "piperidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:22315 [Term] id: CHEBI:28322 name: (+)-coniine alt_id: CHEBI:3860 alt_id: CHEBI:23373 def: "A piperidine alkaloid that has formula C8H17N." [] synonym: "Cicutine" RELATED [ChemIDplus:] synonym: "(2S)-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-Coniine" RELATED [ChemIDplus:] synonym: "(S)-beta-Propylpiperidine" RELATED [ChemIDplus:] synonym: "Coniine" RELATED [KEGG COMPOUND:] synonym: "(+)-Coniine" EXACT [KEGG COMPOUND:] synonym: "C8H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDNUANOUGZGEPO-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:79906 "Beilstein Registry Number" xref: KEGG COMPOUND:458-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C06523 "KEGG COMPOUND" is_a: CHEBI:26147 [Term] id: CHEBI:32 name: (+)-N-methylconiine def: "A piperidine that is (+)-coniine bering an N-methyl substituent." [] synonym: "Methylconiine" RELATED [ChemIDplus:] synonym: "(S)-1-methyl-2-propylpiperidine" RELATED [ChEBI:] synonym: "(+)-N-Methylconiine" EXACT [KEGG COMPOUND:] synonym: "(2S)-1-methyl-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUBHREGSQFAWDJ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35305-13-6 "CAS Registry Number" xref: Beilstein:79936 "Beilstein Registry Number" xref: KEGG COMPOUND:C10159 "KEGG COMPOUND" xref: ChemIDplus:35305-13-6 "CAS Registry Number" xref: CiteXplore:5640211 "PubMed citation" xref: CiteXplore:79936 "PubMed citation" relationship: has_parent_hydride CHEBI:28322 is_a: CHEBI:26151 [Term] id: CHEBI:8217 name: pinidine def: "A piperidine alkaloid that has formula C9H17N." [] synonym: "(-)-Pinidine" RELATED [KEGG COMPOUND:] synonym: "Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-" RELATED [KEGG COMPOUND:] synonym: "(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pinidine" EXACT [KEGG COMPOUND:] synonym: "C9H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\[C@H]1CCC[C@@H](C)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQRNYIKPJXYLU-ZHBVTVBMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:501-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C10165 "KEGG COMPOUND" xref: Beilstein:2065 "Beilstein Registry Number" xref: ChemIDplus:501-02-0 "CAS Registry Number" is_a: CHEBI:26147 [Term] id: CHEBI:35553 name: perhexiline def: "A piperidine that has formula C19H35N." [] synonym: "Perhexiline" EXACT [ChemIDplus:] synonym: "2-(2,2-dicyclohexylethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Perhexilene" RELATED [NIST Chemistry WebBook:] synonym: "C19H35N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXKNKQEMFBLER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4979856 "Beilstein Registry Number" xref: ChEMBL:219288 "ChEMBL COMPOUND" xref: ChemIDplus:6621-47-2 "CAS Registry Number" xref: Wikipedia:Perhexiline "Wikipedia" xref: NIST Chemistry WebBook:6621-47-2 "CAS Registry Number" is_a: CHEBI:26151 relationship: has_role CHEBI:35554 [Term] id: CHEBI:37560 name: benproperine is_a: CHEBI:26151 [Term] id: CHEBI:38897 name: N-cyclohexylpiperidine def: "A piperidine that has formula C11H21N." [] synonym: "1-cyclohexylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Piperidinocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "Cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "C11H21N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSKLTAHHALFRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3319-01-5 "CAS Registry Number" xref: Beilstein:105594 "Beilstein Registry Number" xref: ChemIDplus:3319-01-5 "CAS Registry Number" is_a: CHEBI:26151 [Term] id: CHEBI:38865 name: perfluoro-N-(4-methylcyclohexyl)piperidine def: "An organofluorine compound that has formula C12F23N." [] synonym: "Methylcyclohexyl piperidine perfluoride" RELATED [ChemIDplus:] synonym: "MCPPF" RELATED [ChemIDplus:] synonym: "FMCP" RELATED [ChEBI:] synonym: "1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoropiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12F23N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35" RELATED InChI [ChEBI:] synonym: "InChIKey=WDWGWHKCNGASHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86630-50-4 "CAS Registry Number" xref: Beilstein:3578928 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:38897 relationship: has_role CHEBI:38849 [Term] id: CHEBI:39017 name: N-ethylpiperidine def: "A piperidine that has formula C7H15N." [] synonym: "N-Aethylpiperidin" RELATED [ChEBI:] synonym: "1-ethylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTLZVHNRZJPSMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:102643 "Beilstein Registry Number" xref: ChEMBL:127699 "ChEMBL COMPOUND" xref: ChemIDplus:766-09-6 "CAS Registry Number" is_a: CHEBI:26151 [Term] id: CHEBI:39016 name: perfluoro-N-ethylpiperidine def: "An organofluorine compound that has formula C7F15N." [] synonym: "2,2,3,3,4,4,5,5,6,6-decafluoro-1-(pentafluoroethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7F15N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16" RELATED InChI [ChEBI:] synonym: "InChIKey=USAAEUHMVCSUQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:564-11-4 "CAS Registry Number" xref: Beilstein:1598022 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39017 [Term] id: CHEBI:31507 name: 2,2-diphenyl-4-piperidinomethyl-1,3-dioxolane methiodide is_a: CHEBI:39430 is_a: CHEBI:26151 [Term] id: CHEBI:48576 name: bipiperidines is_a: CHEBI:36820 is_a: CHEBI:26151 [Term] id: CHEBI:47548 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+) alt_id: CHEBI:47390 alt_id: CHEBI:47547 is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:38261 [Term] id: CHEBI:47663 name: [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:48576 is_a: CHEBI:35733 [Term] id: CHEBI:47654 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:37143 is_a: CHEBI:48576 is_a: CHEBI:35733 is_a: CHEBI:48618 [Term] id: CHEBI:47655 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:48618 is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:37143 [Term] id: CHEBI:47050 name: [(2S,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-(\{11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]undecyl\}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:48835 [Term] id: CHEBI:47644 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-\{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]butoxy\}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:48835 [Term] id: CHEBI:49328 name: bipiperidine is_a: CHEBI:48576 [Term] id: CHEBI:40117 name: 1,4'-bipiperidine def: "A bipiperidine that has formula C10H20N2." [] synonym: "1,4'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-piperidin-1-ylpiperidine" RELATED [ChEBI:] synonym: "1,4'-bipiperidyl" RELATED [ChemIDplus:] synonym: "4-PIPERIDINO-PIPERIDINE" RELATED [PDBeChem:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)C1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QDVBKXJMLILLLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:4PN "PDBeChem" xref: Beilstein:1098957 "Beilstein Registry Number" xref: ChEMBL:394745 "ChEMBL COMPOUND" xref: Gmelin:1723446 "Gmelin Registry Number" xref: ChemIDplus:4897-50-1 "CAS Registry Number" is_a: CHEBI:49328 [Term] id: CHEBI:49329 name: 1,1'-bipiperidine def: "A bipiperidine that has formula C10H20N2." [] synonym: "1,1'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QFDISQIDKZUABE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6130-94-5 "CAS Registry Number" xref: Beilstein:106728 "Beilstein Registry Number" xref: ChemIDplus:6130-94-5 "CAS Registry Number" is_a: CHEBI:49328 [Term] id: CHEBI:48585 name: heteroarylpiperidine synonym: "heteroarylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:48586 name: pyridazinylpiperidine synonym: "pyridazinylpiperidines" RELATED [ChEBI:] is_a: CHEBI:48585 is_a: CHEBI:37921 [Term] id: CHEBI:43835 name: (3R,4R)-1-\{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl\}-4-(2,4,5-trifluorophenyl)piperidin-3-amine is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:48585 is_a: CHEBI:48588 [Term] id: CHEBI:40990 name: (5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:48585 [Term] id: CHEBI:31889 name: nadifloxacin def: "A pyridoquinoline that has formula C19H21FN2O4." [] synonym: "Nadifloxacin" EXACT [ChemIDplus:] synonym: "NDFX" RELATED [KEGG DRUG:] synonym: "OPC-7251" RELATED [ChemIDplus:] synonym: "9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acuatim" RELATED [KEGG DRUG:] synonym: "C19H21FN2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01147 "KEGG DRUG" xref: ChEMBL:418321 "ChEMBL COMPOUND" xref: ChemIDplus:124858-35-1 "CAS Registry Number" xref: Beilstein:4212500 "Beilstein Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:38921 is_a: CHEBI:48590 is_a: CHEBI:48585 [Term] id: CHEBI:37907 name: (R)-nadifloxacin def: "A nadifloxacin that has formula C19H21FN2O4." [] synonym: "(5R)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7084298 "Beilstein Registry Number" is_a: CHEBI:31889 relationship: is_enantiomer_of CHEBI:37908 [Term] id: CHEBI:37908 name: (S)-nadifloxacin def: "A nadifloxacin that has formula C19H21FN2O4." [] synonym: "(5S)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7084299 "Beilstein Registry Number" xref: ChEMBL:418592 "ChEMBL COMPOUND" is_a: CHEBI:31889 relationship: is_enantiomer_of CHEBI:37907 [Term] id: CHEBI:47101 name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:48585 is_a: CHEBI:23765 [Term] id: CHEBI:31515 name: domperidone alt_id: CHEBI:464745 def: "1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations." [] synonym: "domperidonum" RELATED INN [ChemIDplus:] synonym: "domperidona" RELATED INN [ChemIDplus:] synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "domperidone" RELATED INN [ChemIDplus:] synonym: "5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone" RELATED [ChemIDplus:] synonym: "1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one" RELATED [ChEMBL:] synonym: "5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one" RELATED [ChEMBL:] synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one" RELATED [ChEMBL:] synonym: "C22H24ClN5O2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=FGXWKSZFVQUSTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:903774 "Beilstein Registry Number" xref: KEGG DRUG:D01745 "KEGG DRUG" xref: KEGG DRUG:57808-66-9 "CAS Registry Number" xref: DrugBank:DB01184 "DrugBank" xref: Patent:US4066772 "Patent" xref: ChemIDplus:57808-66-9 "CAS Registry Number" xref: Patent:DE2632870 "Patent" is_a: CHEBI:22715 is_a: CHEBI:48585 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 [Term] id: CHEBI:48588 name: aminopiperidine synonym: "aminopiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:42903 name: (4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one is_a: CHEBI:38298 is_a: CHEBI:37143 is_a: CHEBI:48588 is_a: CHEBI:48589 [Term] id: CHEBI:48589 name: piperidone synonym: "piperidones" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:40995 name: 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol is_a: CHEBI:38340 is_a: CHEBI:37143 is_a: CHEBI:48589 [Term] id: CHEBI:43304 name: (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one is_a: CHEBI:48590 is_a: CHEBI:48589 [Term] id: CHEBI:46400 name: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside is_a: CHEBI:27926 is_a: CHEBI:48589 is_a: CHEBI:48590 [Term] id: CHEBI:46576 name: (3S)-3-hydroxypiperidin-2-one is_a: CHEBI:48590 is_a: CHEBI:48589 [Term] id: CHEBI:9513 name: thalidomide def: "A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group." [] synonym: "N-phthaloylglutamimide" RELATED [ChemIDplus:] synonym: "1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline" RELATED [ChemIDplus:] synonym: "N-phthalylglutamic acid imide" RELATED [ChemIDplus:] synonym: "Softenon" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sedalis" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-thalidomide" RELATED [ChemIDplus:] synonym: "talidomida" RELATED INN [ChemIDplus:] synonym: "alpha-phthalimidoglutarimide" RELATED [ChemIDplus:] synonym: "thalidomidum" RELATED INN [ChemIDplus:] synonym: "N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus:] synonym: "3-phthalimidoglutarimide" RELATED [ChemIDplus:] synonym: "Talimol" RELATED BRAND_NAME [ChemIDplus:] synonym: "alpha-N-phthalylglutaramide" RELATED [ChemIDplus:] synonym: "2,6-dioxo-3-phthalimidopiperidine" RELATED [ChemIDplus:] synonym: "K-17" RELATED BRAND_NAME [ChemIDplus:] synonym: "alpha-(N-phthalimido)glutarimide" RELATED [ChemIDplus:] synonym: "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "thalidomide" RELATED INN [ChemIDplus:] synonym: "N-Phthalyl-glutaminsaeure-imid" RELATED [ChemIDplus:] synonym: "Thalidomide" EXACT [KEGG COMPOUND:] synonym: "(+-)-N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus:] synonym: "Distaval" RELATED BRAND_NAME [ChemIDplus:] synonym: "C13H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01041 "DrugBank" xref: ChemIDplus:50-35-1 "CAS Registry Number" xref: CiteXplore:8469046 "PubMed citation" xref: KEGG COMPOUND:50-35-1 "CAS Registry Number" xref: Reaxys:30233 "Reaxys Registry Number" xref: CiteXplore:21207098 "PubMed citation" xref: ChEMBL:105028 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:50-35-1 "CAS Registry Number" xref: Wikipedia:Thalidomide "Wikipedia" xref: Patent:GB768821 "Patent" xref: CiteXplore:2694291 "PubMed citation" xref: CiteXplore:12724820 "PubMed citation" xref: KEGG COMPOUND:C07910 "KEGG COMPOUND" xref: KEGG DRUG:D00754 "KEGG DRUG" is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:38817 is_a: CHEBI:24897 is_a: CHEBI:48589 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35816 relationship: has_role CHEBI:50905 relationship: has_role CHEBI:48422 [Term] id: CHEBI:61917 name: (R)-thalidomide def: "A thalidomide that has R-configuration at the chiral centre." [] synonym: "D-thalidomide" RELATED [ChemIDplus:] synonym: "R-(+)-thalidomide" RELATED [ChemIDplus:] synonym: "2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "d-thalidomide" RELATED [ChemIDplus:] synonym: "(R)-(+)-thalidomide" RELATED [ChEBI:] synonym: "(+)-thalidomide" RELATED [ChemIDplus:] synonym: "C13H10N2O4" RELATED FORMULA [ChEBI:] synonym: "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEJJHQNACJXSKW-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5756815 "Reaxys Registry Number" xref: ChEMBL:661831 "ChEMBL COMPOUND" xref: ChemIDplus:2614-06-4 "CAS Registry Number" is_a: CHEBI:9513 relationship: is_enantiomer_of CHEBI:61918 [Term] id: CHEBI:61918 name: (S)-thalidomide def: "A thalidomide that has S-configuration at the chiral centre." [] synonym: "l-thalidomide" RELATED [ChemIDplus:] synonym: "(S)-(-)-thalidomide" RELATED [ChEBI:] synonym: "2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-thalidomide" RELATED [ChemIDplus:] synonym: "S-(-)-thalidomide" RELATED [ChemIDplus:] synonym: "L-thalidomide" RELATED [ChemIDplus:] synonym: "C13H10N2O4" RELATED FORMULA [ChEBI:] synonym: "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEJJHQNACJXSKW-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5756816 "Reaxys Registry Number" xref: ChEMBL:442014 "ChEMBL COMPOUND" xref: ChemIDplus:841-67-8 "CAS Registry Number" is_a: CHEBI:9513 relationship: is_enantiomer_of CHEBI:61917 relationship: has_role CHEBI:50905 [Term] id: CHEBI:63791 name: lenalidomide def: "A dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha." [] synonym: "Revlimid" RELATED BRAND_NAME [KEGG DRUG:] synonym: "3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione" RELATED [ChemIDplus:] synonym: "lenalidomide" RELATED INN [KEGG DRUG:] synonym: "3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline" RELATED [ChEBI:] synonym: "C13H13N3O3" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:191732-72-6 "CAS Registry Number" xref: CiteXplore:21533608 "PubMed citation" xref: CiteXplore:21823830 "PubMed citation" xref: CiteXplore:22066855 "PubMed citation" xref: CiteXplore:21835953 "PubMed citation" xref: CiteXplore:22143062 "PubMed citation" xref: CiteXplore:22246035 "PubMed citation" xref: Wikipedia:Lenalidomide "Wikipedia" xref: CiteXplore:22241792 "PubMed citation" xref: CiteXplore:22261445 "PubMed citation" xref: CiteXplore:22211836 "PubMed citation" xref: CiteXplore:22245427 "PubMed citation" xref: KEGG DRUG:D04687 "KEGG DRUG" xref: CiteXplore:22107129 "PubMed citation" xref: CiteXplore:22245805 "PubMed citation" xref: DrugBank:DB00480 "DrugBank" xref: CiteXplore:22001752 "PubMed citation" xref: CiteXplore:22245806 "PubMed citation" xref: CiteXplore:22253550 "PubMed citation" xref: ChEMBL:163649 "ChEMBL COMPOUND" xref: Reaxys:8335210 "Reaxys Registry Number" is_a: CHEBI:24897 is_a: CHEBI:35356 is_a: CHEBI:48589 relationship: has_role CHEBI:48422 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50846 [Term] id: CHEBI:48590 name: hydroxypiperidine synonym: "hydroxypiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:45456 name: 1-\{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl\}piperidin-4-ol is_a: CHEBI:38670 is_a: CHEBI:48590 [Term] id: CHEBI:28945 name: nojirimycin alt_id: CHEBI:7608 alt_id: CHEBI:25574 def: "An amino monosaccharide that has formula C6H13NO5." [] synonym: "(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "Nojirimycin" EXACT [KEGG COMPOUND:] synonym: "5-Amino-5-deoxy-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "5-amino-5-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMYHTUCJVZIRP-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:298058 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06763 "KEGG COMPOUND" xref: KEGG COMPOUND:15218-38-9 "CAS Registry Number" is_a: CHEBI:48590 is_a: CHEBI:60926 [Term] id: CHEBI:42921 name: (2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime is_a: CHEBI:24983 is_a: CHEBI:48590 [Term] id: CHEBI:41997 name: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol is_a: CHEBI:48590 [Term] id: CHEBI:48617 name: 5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48590 [Term] id: CHEBI:44377 name: (2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:43963 name: (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:41938 name: (2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:44369 name: (2S,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:40452 name: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside is_a: CHEBI:48590 is_a: CHEBI:22798 [Term] id: CHEBI:42570 name: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:47344 name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one is_a: CHEBI:38686 is_a: CHEBI:48590 is_a: CHEBI:36683 [Term] id: CHEBI:43737 name: 3,4,5-trihydroxypiperidin-2-one oxime is_a: CHEBI:48590 is_a: CHEBI:24983 [Term] id: CHEBI:43761 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-methyl-alpha-D-maltoside is_a: CHEBI:35319 is_a: CHEBI:48590 is_a: CHEBI:24983 [Term] id: CHEBI:47703 name: 4-(4-chlorophenyl)-1-\{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl\}piperidin-4-ol is_a: CHEBI:48590 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:39192 [Term] id: CHEBI:43325 name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:40441 name: (2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside is_a: CHEBI:35313 is_a: CHEBI:48590 [Term] id: CHEBI:43406 name: (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside is_a: CHEBI:48590 is_a: CHEBI:22798 [Term] id: CHEBI:43712 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl alpha-D-maltoside is_a: CHEBI:24983 is_a: CHEBI:35319 is_a: CHEBI:48590 [Term] id: CHEBI:46389 name: (3R,4r,5S)-piperidine-3,4,5-triol is_a: CHEBI:48590 [Term] id: CHEBI:46505 name: (3R,4R)-piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:5613 name: haloperidol def: "A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4; and an N-linked p-fluorobutyrophenone moiety." [] synonym: "haloperidol" RELATED INN [KEGG DRUG:] synonym: "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "Haldol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "haloperidolum" RELATED INN [ChemIDplus:] synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" RELATED [IUPHAR:] synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" RELATED [ChemIDplus:] synonym: "C21H23ClFNO2" RELATED FORMULA [ChEBI:] synonym: "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3438991 "Patent" xref: Wikipedia:Haloperidol "Wikipedia" xref: KEGG DRUG:D00136 "KEGG DRUG" xref: Beilstein:331267 "Beilstein Registry Number" xref: Patent:BE577977 "Patent" xref: ChemIDplus:52-86-8 "CAS Registry Number" xref: ChEMBL:103859 "ChEMBL COMPOUND" xref: Patent:GB895309 "Patent" xref: NIST Chemistry WebBook:52-86-8 "CAS Registry Number" xref: DrugBank:DB00502 "DrugBank" xref: KEGG COMPOUND:52-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C01814 "KEGG COMPOUND" xref: CiteXplore:7602118 "PubMed citation" relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35476 is_a: CHEBI:48590 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:48620 name: sulfanylpiperidine synonym: "sulfanylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:41186 name: (3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl\}-3-(naphthalen-2-ylmethoxy)piperidine is_a: CHEBI:25477 is_a: CHEBI:26151 [Term] id: CHEBI:48629 name: iminopiperidine synonym: "iminopiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 is_a: CHEBI:24783 [Term] id: CHEBI:39824 name: piperidin-2-imine is_a: CHEBI:48629 [Term] id: CHEBI:39746 name: 2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium) is_a: CHEBI:48631 is_a: CHEBI:26151 [Term] id: CHEBI:45278 name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-\{[4-(2-methoxyphenyl)piperidin-1-yl]methyl\}isoquinoline is_a: CHEBI:24922 is_a: CHEBI:26151 [Term] id: CHEBI:39633 name: 1-(1-phenylcyclohexyl)piperidine is_a: CHEBI:26151 [Term] id: CHEBI:42208 name: (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one is_a: CHEBI:24789 is_a: CHEBI:26151 [Term] id: CHEBI:39807 name: (2S)-2-ethylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:39923 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)quinolin-2(1H)-one is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:23765 [Term] id: CHEBI:40086 name: 4-(4-fluorobenzyl)piperidine is_a: CHEBI:37143 is_a: CHEBI:26151 [Term] id: CHEBI:42396 name: 4-ethylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:43679 name: 4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine is_a: CHEBI:48684 is_a: CHEBI:26151 [Term] id: CHEBI:42045 name: (3R)-3-butylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:47444 name: 6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl\}-9H-purine is_a: CHEBI:26151 is_a: CHEBI:36683 is_a: CHEBI:26401 [Term] id: CHEBI:40350 name: 7-\{[2-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-9H-carbazol-9-yl]methyl\}naphthalene-2-carboximidamide is_a: CHEBI:35359 is_a: CHEBI:26151 is_a: CHEBI:48513 is_a: CHEBI:25477 [Term] id: CHEBI:40295 name: 3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:26151 is_a: CHEBI:22715 [Term] id: CHEBI:48724 name: piperidine N-oxide synonym: "piperidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 is_a: CHEBI:26151 [Term] id: CHEBI:48737 name: N-oxyethylpiperidine synonym: "N-oxyethylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:45320 name: (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:24922 is_a: CHEBI:48737 [Term] id: CHEBI:41501 name: (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is_a: CHEBI:38672 is_a: CHEBI:37143 is_a: CHEBI:48737 [Term] id: CHEBI:45355 name: raloxiphene is_a: CHEBI:38836 is_a: CHEBI:48737 [Term] id: CHEBI:9240 name: spirolucidine def: "A decahydroquinoline alkaloid that has formula C30H49N3O2." [] synonym: "(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Spirolucidine" EXACT [KEGG COMPOUND:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOAGKNAZGHOTJU-PALKDTOHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5659906 "Beilstein Registry Number" xref: KEGG COMPOUND:C09903 "KEGG COMPOUND" xref: KEGG COMPOUND:89647-79-0 "CAS Registry Number" is_a: CHEBI:35624 is_a: CHEBI:47009 is_a: CHEBI:26151 [Term] id: CHEBI:49318 name: piperidine antibiotic is_a: CHEBI:25558 is_a: CHEBI:26151 [Term] id: CHEBI:50381 name: miglustat def: "A piperidine that has formula C10H21NO4." [] synonym: "N-(n-Butyl)deoxynojirimycin" RELATED [ChemIDplus:] synonym: "n-Butyl deoxynojirimycin" RELATED [ChemIDplus:] synonym: "miglustatum" RELATED INN [ChEBI:] synonym: "Zavesca" RELATED BRAND_NAME [DrugBank:] synonym: "N-Butylmoranoline" RELATED [ChemIDplus:] synonym: "N-butyl-1-deoxynojirimycin" RELATED [ChemIDplus:] synonym: "(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "BuDNJ" RELATED [ChemIDplus:] synonym: "Butyldeoxynojirimycin" RELATED [ChemIDplus:] synonym: "miglustat" RELATED INN [ChEBI:] synonym: "NB-DNJ" RELATED [ChemIDplus:] synonym: "SC-48334" RELATED [ChemIDplus:] synonym: "C10H21NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQRORFVVSGFNRO-UTINFBMNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5862029 "Beilstein Registry Number" xref: ChemIDplus:72599-27-0 "CAS Registry Number" xref: KEGG DRUG:D05032 "KEGG DRUG" xref: DrugBank:DB00419 "DrugBank" relationship: has_role CHEBI:50382 is_a: CHEBI:26151 relationship: has_role CHEBI:22587 [Term] id: CHEBI:51024 name: metixene def: "A thioxanthene that has formula C20H23NS." [] synonym: "metixene" RELATED INN [ChEBI:] synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methixen" RELATED [DrugBank:] synonym: "Metisene" RELATED [DrugBank:] synonym: "metixeno" RELATED INN [ChEBI:] synonym: "metixene" RELATED INN [ChEBI:] synonym: "metixenum" RELATED INN [ChEBI:] synonym: "C20H23NS" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJFJKKXQDNNUJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00340 "DrugBank" xref: ChEMBL:775293 "ChEMBL COMPOUND" xref: Wikipedia:Metixene "Wikipedia" xref: ChemIDplus:4969-02-2 "CAS Registry Number" xref: Beilstein:267181 "Beilstein Registry Number" is_a: CHEBI:50930 is_a: CHEBI:26151 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37956 [Term] id: CHEBI:6532 name: loperamide def: "A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease." [] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "loperamide" RELATED INN [ChemIDplus:] synonym: "loperamidum" RELATED INN [ChemIDplus:] synonym: "loperamida" RELATED INN [ChemIDplus:] synonym: "Loperamide" EXACT [KEGG COMPOUND:] synonym: "C29H33ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53179-11-6 "CAS Registry Number" xref: Patent:US3714159 "Patent" xref: Patent:FR2100711 "Patent" xref: ChEMBL:162259 "ChEMBL COMPOUND" xref: KEGG COMPOUND:53179-11-6 "CAS Registry Number" xref: Wikipedia:Loperamide "Wikipedia" xref: KEGG COMPOUND:C07080 "KEGG COMPOUND" xref: Beilstein:1558273 "Beilstein Registry Number" is_a: CHEBI:26151 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:55323 [Term] id: CHEBI:2896 name: astemizole def: "A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position." [] synonym: "astemizole" RELATED INN [KEGG DRUG:] synonym: "Astemison" RELATED [ChemIDplus:] synonym: "1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole" RELATED [ChemIDplus:] synonym: "astemizolum" RELATED INN [ChemIDplus:] synonym: "1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole" RELATED [ChemIDplus:] synonym: "1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "astemizol" RELATED INN [ChemIDplus:] synonym: "C28H31FN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00234 "KEGG DRUG" xref: Beilstein:4830190 "Beilstein Registry Number" xref: DrugBank:68844-77-9 "CAS Registry Number" xref: KEGG COMPOUND:68844-77-9 "CAS Registry Number" xref: ChEMBL:165605 "ChEMBL COMPOUND" xref: KEGG DRUG:68844-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C06832 "KEGG COMPOUND" xref: Patent:US4219559 "Patent" xref: DrugBank:DB00637 "DrugBank" xref: ChemIDplus:68844-77-9 "CAS Registry Number" xref: Patent:EP5318 "Patent" is_a: CHEBI:22715 is_a: CHEBI:26151 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:59117 name: pacatal def: "A phenothiazine derivative having an N-methylpiperidin-4-ylmethyl substituent at the N-10 position." [] synonym: "10-((1-Methyl-4-piperidyl)methyl)phenothiazine" RELATED [ChemIDplus:] synonym: "10-[(1-methylpiperidin-4-yl)methyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2S" RELATED FORMULA [ChEBI:] synonym: "CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DLAKWHKNGHJWKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3772-71-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:1139633 "Beilstein Registry Number" is_a: CHEBI:38093 is_a: CHEBI:26151 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50919 [Term] id: CHEBI:8058 name: Phencyclidine is_a: CHEBI:26151 relationship: has_role CHEBI:50911 [Term] id: CHEBI:64195 name: ritanserin def: "A thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action." [] synonym: "R-55667" RELATED [ChEBI:] synonym: "R 55,667" RELATED [ChemIDplus:] synonym: "6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-(4-(bis(p-fluorophenyl)methylene)-piperidino)ethyl)-7-methyl-5H-thiazolo-(3,2-a)pyrimidin-5-one" RELATED [ChemIDplus:] synonym: "ritanserine" RELATED INN [ChemIDplus:] synonym: "ritanserinum" RELATED INN [ChemIDplus:] synonym: "ritanserina" RELATED INN [ChemIDplus:] synonym: "ritanserin" RELATED INN [ChemIDplus:] synonym: "C27H25F2N3OS" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JUQLTPCYUFPYKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4533665 "Patent" xref: CiteXplore:12905101 "PubMed citation" xref: ChEMBL:110747 "ChEMBL COMPOUND" xref: ChemIDplus:87051-43-2 "CAS Registry Number" xref: CiteXplore:11897543 "PubMed citation" xref: CiteXplore:8974378 "PubMed citation" xref: KEGG DRUG:D05738 "KEGG DRUG" xref: Wikipedia:Ritanserin "Wikipedia" xref: Reaxys:4913835 "Reaxys Registry Number" xref: CiteXplore:18801405 "PubMed citation" is_a: CHEBI:37143 is_a: CHEBI:26151 is_a: CHEBI:64196 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35469 [Term] id: CHEBI:38304 name: diazolidine synonym: "diazolidines" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38261 name: imidazolidines is_a: CHEBI:38304 is_a: CHEBI:38101 [Term] id: CHEBI:6886 name: methylparabanic acid is_a: CHEBI:38261 [Term] id: CHEBI:38312 name: pyrazolidines is_a: CHEBI:38304 [Term] id: CHEBI:9342 name: sulfinpyrazone def: "A pyrazolidine that has formula C23H20N2O3S." [] synonym: "Sulfoxyphenylpyrazolidine" RELATED [KEGG COMPOUND:] synonym: "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione" RELATED [ChemIDplus:] synonym: "Anturane (TN)" RELATED [KEGG DRUG:] synonym: "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfinpyrazone" EXACT [KEGG COMPOUND:] synonym: "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine" RELATED [ChemIDplus:] synonym: "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione" RELATED [ChemIDplus:] synonym: "C23H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07317 "KEGG COMPOUND" xref: Beilstein:713597 "Beilstein Registry Number" xref: ChemIDplus:57-96-5 "CAS Registry Number" xref: KEGG COMPOUND:57-96-5 "CAS Registry Number" xref: KEGG DRUG:D00449 "KEGG DRUG" xref: ChEMBL:160232 "ChEMBL COMPOUND" xref: Wikipedia:Sulfinpyrazone "Wikipedia" relationship: has_role CHEBI:35841 is_a: CHEBI:35813 is_a: CHEBI:38312 [Term] id: CHEBI:31749 name: kebuzone is_a: CHEBI:38312 [Term] id: CHEBI:38313 name: diazines def: "Any organic heterocyclic compound containing a benzene ring in which two of the C-H fragments have been replaced by isolobal nitrogens (the diazine parent structure)." [] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:39447 name: pyrimidines alt_id: CHEBI:26448 alt_id: CHEBI:13681 def: "Any compound having a pyrimidine as part of its structure." [] is_a: CHEBI:38313 [Term] id: CHEBI:3223 name: buspirone def: "An azaspiro compound that has formula C21H31N5O2." [] synonym: "buspirone" RELATED INN [WHO MedNet:] synonym: "buspirone" RELATED INN [ChemIDplus:] synonym: "buspironum" RELATED INN [WHO MedNet:] synonym: "Buspirone" EXACT [KEGG COMPOUND:] synonym: "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione" RELATED [ChemIDplus:] synonym: "buspirona" RELATED INN [WHO MedNet:] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H31N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:103599 "ChEMBL COMPOUND" xref: ChemIDplus:36505-84-7 "CAS Registry Number" xref: DrugBank:DB00490 "DrugBank" xref: Patent:US3717634 "Patent" xref: KEGG DRUG:D07593 "KEGG DRUG" xref: Patent:DE2057845 "Patent" xref: KEGG COMPOUND:36505-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C06861 "KEGG COMPOUND" xref: Beilstein:964904 "Beilstein Registry Number" xref: Wikipedia:Buspirone "Wikipedia" relationship: has_role CHEBI:35474 is_a: CHEBI:35624 is_a: CHEBI:39447 is_a: CHEBI:46848 is_a: CHEBI:46845 [Term] id: CHEBI:44090 name: 4-methyl-5-\{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl\}-1,3-thiazol-2-amine is_a: CHEBI:38785 is_a: CHEBI:38418 is_a: CHEBI:39447 [Term] id: CHEBI:26440 name: pyrimidine nucleoside synonym: "pyrimidine nucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 is_a: CHEBI:39447 [Term] id: CHEBI:19255 name: pyrimidine 2'-deoxyribonucleoside synonym: "pyrimidine 2'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18274 is_a: CHEBI:26440 [Term] id: CHEBI:15698 name: 2'-deoxycytidine alt_id: CHEBI:4407 alt_id: CHEBI:41430 alt_id: CHEBI:19240 alt_id: CHEBI:41806 alt_id: CHEBI:41417 def: "A pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase." [] synonym: "2'-deoxycytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "dCYD" RELATED [ChemIDplus:] synonym: "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "2'-Deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidine" RELATED [KEGG COMPOUND:] synonym: "dC" RELATED [ChEBI:] synonym: "2'-DEOXYCYTIDINE" EXACT [PDBeChem:] synonym: "C9H13N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:951-77-9 "CAS Registry Number" xref: ChemIDplus:951-77-9 "CAS Registry Number" xref: Beilstein:87567 "Beilstein Registry Number" xref: Gmelin:1321747 "Gmelin Registry Number" xref: ChEMBL:207800 "ChEMBL COMPOUND" xref: KEGG COMPOUND:951-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C00881 "KEGG COMPOUND" xref: PDBeChem:DCZ "PDBeChem" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:19255 [Term] id: CHEBI:47876 name: 5-methyl-2'-deoxycytidine alt_id: CHEBI:43886 alt_id: CHEBI:2090 alt_id: CHEBI:20609 def: "A 2'-deoxycytidine that has formula C10H15N3O4." [] synonym: "5-METHYL-2'-DEOXYCYTIDINE" EXACT [PDBeChem:] synonym: "5-Methyl-2'-deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "2'-deoxy-5-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldeoxycytidine" RELATED [ChemIDplus:] synonym: "C10H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCHPKXVUGJYGU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MCY "PDBeChem" xref: KEGG COMPOUND:C03592 "KEGG COMPOUND" xref: KEGG COMPOUND:838-07-3 "CAS Registry Number" xref: Beilstein:24189 "Beilstein Registry Number" xref: ChemIDplus:838-07-3 "CAS Registry Number" is_a: CHEBI:15698 [Term] id: CHEBI:16450 name: 2'-deoxyuridine alt_id: CHEBI:42178 alt_id: CHEBI:11398 alt_id: CHEBI:23640 alt_id: CHEBI:11572 alt_id: CHEBI:4434 alt_id: CHEBI:46165 alt_id: CHEBI:19261 alt_id: CHEBI:14123 alt_id: CHEBI:46289 def: "A pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase." [] synonym: "2'-deoxyuridine" EXACT [UniProt:] synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "2-Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyuridine" EXACT [KEGG COMPOUND:] synonym: "dU" RELATED [ChEBI:] synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:379620 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00526 "KEGG COMPOUND" xref: KEGG COMPOUND:951-78-0 "CAS Registry Number" is_a: CHEBI:19255 [Term] id: CHEBI:17748 name: thymidine alt_id: CHEBI:45834 alt_id: CHEBI:45917 alt_id: CHEBI:15244 alt_id: CHEBI:45782 alt_id: CHEBI:19273 alt_id: CHEBI:9579 def: "A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase." [] synonym: "2'-deoxy-5-methyluridine" RELATED [ChemIDplus:] synonym: "thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxythymidine" RELATED [ChemIDplus:] synonym: "5-methyl-2'-deoxyuridine" RELATED [ChemIDplus:] synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "dThd" RELATED [CBN:] synonym: "THYMIDINE" EXACT [PDBeChem:] synonym: "2'-thymidine" RELATED [ChEBI:] synonym: "thymine 2'-deoxyriboside" RELATED [ChEBI:] synonym: "Thymidine" EXACT [KEGG COMPOUND:] synonym: "Deoxythymidine" RELATED [KEGG COMPOUND:] synonym: "C10H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:282610 "Gmelin Registry Number" xref: Beilstein:89285 "Beilstein Registry Number" xref: ChEMBL:182982 "ChEMBL COMPOUND" xref: Wikipedia:Thymidine "Wikipedia" xref: PDBeChem:THM "PDBeChem" xref: ChemIDplus:50-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C00214 "KEGG COMPOUND" xref: KEGG COMPOUND:50-89-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17821 relationship: is_enantiomer_of CHEBI:63624 is_a: CHEBI:19255 [Term] id: CHEBI:26194 name: polyoxins relationship: has_role CHEBI:25605 relationship: has_functional_parent CHEBI:17748 is_a: CHEBI:26440 [Term] id: CHEBI:26192 name: polyoxin A is_a: CHEBI:26194 [Term] id: CHEBI:27559 name: polyoxin B alt_id: CHEBI:26193 alt_id: CHEBI:8313 is_a: CHEBI:26194 [Term] id: CHEBI:53526 name: tritiated thymidine def: "Thymidine linked to the radioisotope tritium. Used to label DNA in the study of cellular and viral DNA synthesis." [] synonym: "tritiated thymidines" RELATED [ChEBI:] synonym: "(3H)Thymidine" RELATED [ChemIDplus:] synonym: "Thymidine-(H-3)" RELATED [ChemIDplus:] synonym: "(3)HTdR" RELATED [ChEBI:] xref: ChemIDplus:50-88-4 "CAS Registry Number" is_a: CHEBI:19255 relationship: has_functional_parent CHEBI:17748 [Term] id: CHEBI:53527 name: alpha-tritiated thymidine def: "A tritiated thymidine having the tritium label on the methyl group of the nucleobase." [] synonym: "thymidine-Methyl-t" RELATED [ChemIDplus:] synonym: "Thymidine-methyl-T" RELATED [ChemIDplus:] synonym: "(methyl-(3)H1)thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tritiated methyl thymidine" RELATED [ChemIDplus:] synonym: "C10H13TN2O5" RELATED FORMULA [ChEBI:] synonym: "[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFYYKKMVGJFEH-ZEIUMXODSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:686301 "Beilstein Registry Number" xref: ChemIDplus:1148-63-6 "CAS Registry Number" is_a: CHEBI:53526 relationship: has_functional_parent CHEBI:17748 [Term] id: CHEBI:43597 name: 1-(2-deoxy-beta-L-ribofuranosyl)cytosine is_a: CHEBI:19255 [Term] id: CHEBI:472552 name: 5-bromo-2'-deoxyuridine alt_id: CHEBI:47713 def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase." [] synonym: "5-Bdu" RELATED [ChemIDplus:] synonym: "broxuridine" RELATED INN [ChemIDplus:] synonym: "Bromodeoxyuridine" RELATED [ChemIDplus:] synonym: "5-Bromodeoxyuridine" RELATED [ChemIDplus:] synonym: "5-bromo-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC:] synonym: "BrdU" RELATED [ChEBI:] synonym: "5-Bromouracil deoxyriboside" RELATED [ChemIDplus:] synonym: "broxuridinum" RELATED INN [ChemIDplus:] synonym: "5-Bromodesoxyuridine" RELATED [ChemIDplus:] synonym: "5-Bromouracil-2-deoxyriboside" RELATED [ChemIDplus:] synonym: "Bromouracil deoxyriboside" RELATED [ChemIDplus:] synonym: "broxuridina" RELATED INN [ChemIDplus:] synonym: "C9H11BrN2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOVKYSAHUYNSMH-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3950402 "PubMed citation" xref: ChEMBL:17341060 "PubMed citation" xref: ChEMBL:17325220 "PubMed citation" xref: Beilstein:4236087 "Beilstein Registry Number" xref: ChemIDplus:59-14-3 "CAS Registry Number" xref: Wikipedia:Bromodeoxyuridine "Wikipedia" xref: PDBeChem:U33 "PDBeChem" is_a: CHEBI:19255 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 [Term] id: CHEBI:175901 name: gemcitabine alt_id: CHEBI:5295 alt_id: CHEBI:42752 def: "A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. Gemcitabine is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] synonym: "4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL:] synonym: "gemcitabine" RELATED INN [KEGG DRUG:] synonym: "2',2'-Difluorodeoxycytidine" RELATED [ChemIDplus:] synonym: "2'-Deoxy-2',2'-difluorocytidine" RELATED [ChemIDplus:] synonym: "gemcitabina" RELATED INN [DrugBank:] synonym: "gemcitabinum" RELATED INN [DrugBank:] synonym: "2'-deoxy-2',2'-difluorocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11F2N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17101674 "PubMed citation" xref: ChEMBL:17602464 "PubMed citation" xref: CiteXplore:11504793 "PubMed citation" xref: CiteXplore:14606642 "PubMed citation" xref: CiteXplore:17347561 "PubMed citation" xref: CiteXplore:16894289 "PubMed citation" xref: CiteXplore:18981552 "PubMed citation" xref: CiteXplore:17941128 "PubMed citation" xref: CiteXplore:16584929 "PubMed citation" xref: CiteXplore:12571808 "PubMed citation" xref: CiteXplore:12142097 "PubMed citation" xref: CiteXplore:15542781 "PubMed citation" xref: Patent:US2010111852 "Patent" xref: Patent:EP1939198 "Patent" xref: CiteXplore:18166944 "PubMed citation" xref: CiteXplore:12954073 "PubMed citation" xref: CiteXplore:12057041 "PubMed citation" xref: CiteXplore:16500746 "PubMed citation" xref: CiteXplore:11221019 "PubMed citation" xref: CiteXplore:11859947 "PubMed citation" xref: CiteXplore:17460420 "PubMed citation" xref: CiteXplore:17296587 "PubMed citation" xref: ChEMBL:17887663 "PubMed citation" xref: ChEMBL:18186604 "PubMed citation" xref: Patent:US2009124797 "Patent" xref: CiteXplore:18348652 "PubMed citation" xref: CiteXplore:11142482 "PubMed citation" xref: CiteXplore:16807463 "PubMed citation" xref: CiteXplore:15297392 "PubMed citation" xref: CiteXplore:17987263 "PubMed citation" xref: CiteXplore:16555971 "PubMed citation" xref: CiteXplore:16041610 "PubMed citation" xref: CiteXplore:12798170 "PubMed citation" xref: CiteXplore:12115355 "PubMed citation" xref: CiteXplore:18035967 "PubMed citation" xref: CiteXplore:18773046 "PubMed citation" xref: ChEMBL:11356111 "PubMed citation" xref: CiteXplore:18819792 "PubMed citation" xref: CiteXplore:18050344 "PubMed citation" xref: CiteXplore:19399788 "PubMed citation" xref: CiteXplore:16317298 "PubMed citation" xref: CiteXplore:11510027 "PubMed citation" xref: CiteXplore:11901308 "PubMed citation" xref: CiteXplore:11061612 "PubMed citation" xref: CiteXplore:15221904 "PubMed citation" xref: CiteXplore:16143373 "PubMed citation" xref: CiteXplore:15282439 "PubMed citation" xref: CiteXplore:19177022 "PubMed citation" xref: CiteXplore:16149285 "PubMed citation" xref: CiteXplore:16905983 "PubMed citation" xref: CiteXplore:12057046 "PubMed citation" xref: CiteXplore:11489002 "PubMed citation" xref: CiteXplore:12917815 "PubMed citation" xref: CiteXplore:17296311 "PubMed citation" xref: CiteXplore:15744590 "PubMed citation" xref: CiteXplore:11088063 "PubMed citation" xref: CiteXplore:17639396 "PubMed citation" xref: Patent:GB2136425 "Patent" xref: Wikipedia:Gemcitabine "Wikipedia" xref: ChEMBL:17939651 "PubMed citation" xref: ChEMBL:18257544 "PubMed citation" xref: Patent:EP2275135 "Patent" xref: CiteXplore:11132538 "PubMed citation" xref: CiteXplore:11585734 "PubMed citation" xref: CiteXplore:11595724 "PubMed citation" xref: CiteXplore:15160243 "PubMed citation" xref: CiteXplore:19879060 "PubMed citation" xref: CiteXplore:16080557 "PubMed citation" xref: CiteXplore:12743987 "PubMed citation" xref: CiteXplore:12761494 "PubMed citation" xref: CiteXplore:18086345 "PubMed citation" xref: CiteXplore:16807461 "PubMed citation" xref: CiteXplore:15131028 "PubMed citation" xref: CiteXplore:11034044 "PubMed citation" xref: CiteXplore:11122828 "PubMed citation" xref: CiteXplore:12057157 "PubMed citation" xref: CiteXplore:15637766 "PubMed citation" xref: CiteXplore:19839926 "PubMed citation" xref: CiteXplore:18789834 "PubMed citation" xref: Reaxys:5382060 "Reaxys Registry Number" xref: Patent:EP2108368 "Patent" xref: CiteXplore:11374818 "PubMed citation" xref: CiteXplore:19034448 "PubMed citation" xref: CiteXplore:12722678 "PubMed citation" xref: CiteXplore:12722691 "PubMed citation" xref: CiteXplore:14720338 "PubMed citation" xref: CiteXplore:16001951 "PubMed citation" xref: CiteXplore:11807603 "PubMed citation" xref: CiteXplore:14653877 "PubMed citation" xref: CiteXplore:17429628 "PubMed citation" xref: Patent:US4808614 "Patent" xref: Beilstein:5382060 "Beilstein Registry Number" xref: KEGG DRUG:D02368 "KEGG DRUG" xref: ChemIDplus:95058-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07650 "KEGG COMPOUND" xref: DrugBank:95058-81-4 "CAS Registry Number" xref: KEGG COMPOUND:95058-81-4 "CAS Registry Number" xref: DrugBank:DB00441 "DrugBank" xref: KEGG DRUG:95058-81-4 "CAS Registry Number" xref: PDBeChem:GEO "PDBeChem" is_a: CHEBI:37143 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:35705 is_a: CHEBI:19255 [Term] id: CHEBI:147675 name: 5-iodo-2'-deoxyuridine alt_id: CHEBI:43233 def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent." [] synonym: "5-Iodouracil deoxyriboside" RELATED [ChemIDplus:] synonym: "1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil" RELATED [ChemIDplus:] synonym: "Joddeoxiuridin" RELATED [ChemIDplus:] synonym: "IdU" RELATED [ChEBI:] synonym: "idoxuridine" RELATED INN [ChemIDplus:] synonym: "1beta-D-2'-Deoxyribofuranosyl-5-iodouracil" RELATED [ChemIDplus:] synonym: "Iododeoxyridine" RELATED [ChemIDplus:] synonym: "Idoxuridinum" RELATED INN [ChemIDplus:] synonym: "2'-Deoxy-5-iodouridine" RELATED [ChemIDplus:] synonym: "2'-deoxy-5-iodouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Iododeoxyuridine" RELATED [DrugBank:] synonym: "Iodoxuridine" RELATED [ChemIDplus:] synonym: "idoxuridina" RELATED INN [ChemIDplus:] synonym: "1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil" RELATED [ChemIDplus:] synonym: "Idoxuridin" RELATED [ChemIDplus:] synonym: "(+)-5-Iodo-2'-deoxyuridine" RELATED [NIST Chemistry WebBook:] synonym: "C9H11IN2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3950402 "PubMed citation" xref: DrugBank:DB03778 "DrugBank" xref: Reaxys:30397 "Reaxys Registry Number" xref: CiteXplore:18555978 "PubMed citation" xref: ChEMBL:17341060 "PubMed citation" xref: ChemIDplus:54-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:54-42-2 "CAS Registry Number" xref: ChEMBL:17438061 "PubMed citation" is_a: CHEBI:19255 is_a: CHEBI:37142 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:59517 [Term] id: CHEBI:60761 name: 5-fluoro-2'-deoxyuridine def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract." [] synonym: "1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil" RELATED [ChemIDplus:] synonym: "floxuridine" RELATED INN [KEGG DRUG:] synonym: "Floxuridin" RELATED [ChemIDplus:] synonym: "Fluoruridine deoxyribose" RELATED [ChemIDplus:] synonym: "Fluorodeoxyuridine" RELATED [DrugBank:] synonym: "5-Fluorouracil deoxyriboside" RELATED [NIST Chemistry WebBook:] synonym: "2'-Deoxy-5-fluorouridine" RELATED [ChemIDplus:] synonym: "beta-5-Fluoro-2'-deoxyuridine" RELATED [ChemIDplus:] synonym: "Floxuridine" RELATED [KEGG COMPOUND:] synonym: "floxiridina" RELATED INN [DrugBank:] synonym: "1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus:] synonym: "1beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus:] synonym: "5-Fluorodeoxyuridine" RELATED [KEGG COMPOUND:] synonym: "Deoxyfluorouridine" RELATED [DrugBank:] synonym: "5-Fluoro-2-desoxyuridine" RELATED [ChemIDplus:] synonym: "FdU" RELATED [ChEBI:] synonym: "5-Fluorouracil 2'-deoxyriboside" RELATED [ChemIDplus:] synonym: "5FDU" RELATED [DrugBank:] synonym: "5-fluoro-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoruridine Deoxyribose" RELATED [DrugBank:] synonym: "floxuridinum" RELATED INN [DrugBank:] synonym: "C9H11FN2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04197 "KEGG DRUG" xref: KEGG DRUG:50-91-9 "CAS Registry Number" xref: CiteXplore:20218622 "PubMed citation" xref: CiteXplore:3950402 "PubMed citation" xref: KEGG COMPOUND:C11736 "KEGG COMPOUND" xref: DrugBank:DB00322 "DrugBank" xref: CiteXplore:19744858 "PubMed citation" xref: CiteXplore:19917528 "PubMed citation" xref: CiteXplore:20391188 "PubMed citation" xref: ChemIDplus:50-91-9 "CAS Registry Number" xref: Reaxys:90221 "Reaxys Registry Number" xref: Wikipedia:Floxuridine "Wikipedia" xref: ChEMBL:182983 "ChEMBL COMPOUND" xref: CiteXplore:20363130 "PubMed citation" xref: NIST Chemistry WebBook:50-91-9 "CAS Registry Number" is_a: CHEBI:19255 is_a: CHEBI:37143 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:36044 [Term] id: CHEBI:61288 name: 5-hydroxymethyl-2'-deoxyuridine def: "A pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent." [] synonym: "HMdU" RELATED [ChEBI:] synonym: "1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(2-hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "2'-deoxy-5-(hydroxymethyl)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxythymidine" RELATED [ChemIDplus:] synonym: "alpha-Hydroxy-thymidin" RELATED [ChEBI:] synonym: "5-HMdU" RELATED [ChEBI:] synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPAVKOYJGUMINP-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8349138 "PubMed citation" xref: ChEMBL:472579 "ChEMBL COMPOUND" xref: Reaxys:31615 "Reaxys Registry Number" xref: ChemIDplus:5116-24-5 "CAS Registry Number" is_a: CHEBI:19255 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:63624 name: telbivudine def: "A pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase." [] synonym: "2'-Deoxy-L-thymidine" RELATED [DrugBank:] synonym: "Beta-l-thymidine" RELATED [DrugBank:] synonym: "Epavudine" RELATED [DrugBank:] synonym: "1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "LDT" RELATED [DrugBank:] synonym: "L-deoxythymidine" RELATED [DrugBank:] synonym: "1-(2-deoxy-beta-L-ribofuranosyl)-5-methyluracil" RELATED [ChEBI:] synonym: "telbivudine" RELATED INN [KEGG DRUG:] synonym: "L-thymidine" RELATED [DrugBank:] synonym: "L-DT" RELATED [DrugBank:] synonym: "beta-L-2'-deoxythymidine" RELATED [ChEBI:] synonym: "C10H14N2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFYYKKMVGJFEH-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22132702 "PubMed citation" xref: CiteXplore:21040410 "PubMed citation" xref: CiteXplore:22174039 "PubMed citation" xref: CiteXplore:21457439 "PubMed citation" xref: CiteXplore:21670922 "PubMed citation" xref: CiteXplore:22093034 "PubMed citation" xref: KEGG DRUG:D06675 "KEGG DRUG" xref: Reaxys:754297 "Reaxys Registry Number" xref: ChEMBL:466271 "ChEMBL COMPOUND" xref: DrugBank:DB01265 "DrugBank" xref: Wikipedia:Telbivudine "Wikipedia" xref: CiteXplore:21586234 "PubMed citation" xref: CiteXplore:21703206 "PubMed citation" xref: CiteXplore:21748522 "PubMed citation" xref: CiteXplore:22257108 "PubMed citation" xref: CiteXplore:21147187 "PubMed citation" xref: ChemIDplus:3424-98-4 "CAS Registry Number" xref: CiteXplore:22233255 "PubMed citation" xref: CiteXplore:21642814 "PubMed citation" is_a: CHEBI:19255 relationship: has_functional_parent CHEBI:17821 relationship: is_enantiomer_of CHEBI:17748 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:59897 [Term] id: CHEBI:39446 name: pyrimidine ribonucleosides alt_id: CHEBI:13784 alt_id: CHEBI:7263 alt_id: CHEBI:26445 is_a: CHEBI:26440 is_a: CHEBI:18254 [Term] id: CHEBI:17124 name: pyrimidine ribonucleoside alt_id: CHEBI:8678 alt_id: CHEBI:14983 is_a: CHEBI:39446 [Term] id: CHEBI:46938 name: zebularine def: "A pyrimidine ribonucleoside that has formula C9H12N2O5." [] synonym: "pyrimidin-2-one beta-ribofuranoside" RELATED [ChemIDplus:] synonym: "1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "Zebularine" EXACT [ChemIDplus:] synonym: "pyrimidin-2-one ribonucleoside" RELATED [ChemIDplus:] synonym: "1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidin-2-one beta-D-ribofuranoside" RELATED [ChemIDplus:] synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPQZTTQVRYEKCR-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:751056 "Beilstein Registry Number" xref: ChemIDplus:3690-10-6 "CAS Registry Number" xref: ChEMBL:615736 "ChEMBL COMPOUND" is_a: CHEBI:39446 [Term] id: CHEBI:41988 name: 3,4-dihydrozebularine def: "A member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond." [] synonym: "1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one" RELATED [ChEBI:] synonym: "1-(beta-D-ribofuranosyl)-3,4-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChEBI:] synonym: "1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one" RELATED [PDBeChem:] synonym: "C9H14N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVRAAJMSMZQKRW-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6406812 "Reaxys Registry Number" xref: PDBeChem:DHZ "PDBeChem" relationship: has_functional_parent CHEBI:46938 is_a: CHEBI:38337 is_a: CHEBI:39446 [Term] id: CHEBI:48119 name: isocytidines def: "Any member of the class of pyrimidine ribonucleosides in which the pyrimidine moiety consists of 2-amino-4-hydroxypyrimidine or its derivatives." [] relationship: has_functional_parent CHEBI:55502 is_a: CHEBI:39446 [Term] id: CHEBI:23524 name: cytidines is_a: CHEBI:39446 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:19780 name: 2-thiocytidine def: "A cytidine that has formula C9H13N3O4S." [] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O4S" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFUOMFWUGWKKO-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:542509 "Beilstein Registry Number" xref: ChemIDplus:13239-97-9 "CAS Registry Number" is_a: CHEBI:23524 [Term] id: CHEBI:20305 name: 4-acetylcytidine def: "A cytidine that has formula C11H17N3O6." [] synonym: "C11H17N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1(N)NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZUPRDAAVVBSO-MJXNYTJMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23524 [Term] id: CHEBI:17562 name: cytidine alt_id: CHEBI:14063 alt_id: CHEBI:4053 alt_id: CHEBI:41649 alt_id: CHEBI:41686 alt_id: CHEBI:23515 alt_id: CHEBI:41704 def: "A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond." [] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI:] synonym: "cytosine-1beta-D-Ribofuranoside" RELATED [HMDB:] synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST Chemistry WebBook:] synonym: "Cyd" RELATED [CBN:] synonym: "Cytosine riboside" RELATED [HMDB:] synonym: "Zytidin" RELATED [ChEBI:] synonym: "1-beta-D-Ribofuranosylcytosine" RELATED [HMDB:] synonym: "cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "Cytidin" RELATED [ChEBI:] synonym: "Cytidine" EXACT [KEGG COMPOUND:] synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [PDBeChem:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CYTIDINE "MetaCyc" xref: Wikipedia:Cytidine "Wikipedia" xref: CiteXplore:12591866 "PubMed citation" xref: CiteXplore:19194376 "PubMed citation" xref: ChemIDplus:65-46-3 "CAS Registry Number" xref: Gmelin:84763 "Gmelin Registry Number" xref: Reaxys:89173 "Reaxys Registry Number" xref: CiteXplore:15621516 "PubMed citation" xref: ChEMBL:260741 "ChEMBL COMPOUND" xref: Beilstein:89173 "Beilstein Registry Number" xref: HMDB:HMDB00089 "HMDB" xref: KEGG COMPOUND:C00475 "KEGG COMPOUND" xref: KEGG COMPOUND:65-46-3 "CAS Registry Number" xref: PDBeChem:CTN "PDBeChem" xref: NIST Chemistry WebBook:65-46-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:23524 [Term] id: CHEBI:25294 name: methylcytidine is_a: CHEBI:23524 [Term] id: CHEBI:19228 name: 2'-O-methylcytidine def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "O(2')-Methylcytidine" RELATED [ChemIDplus:] synonym: "O(2')-methylcytidine" RELATED [ChEBI:] synonym: "2'-O-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFCQJGFZUQFYRF-ZOQUXTDFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-72-9 "CAS Registry Number" xref: ChEMBL:398509 "ChEMBL COMPOUND" xref: Beilstein:619844 "Beilstein Registry Number" is_a: CHEBI:25294 [Term] id: CHEBI:20129 name: 3-methylcytidine def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine" RELATED [ChEBI:] synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:] synonym: "Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDPUKVRQKWBSPK-ZOQUXTDFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:743817 "ChEMBL COMPOUND" xref: ChemIDplus:2140-64-9 "CAS Registry Number" xref: Beilstein:620605 "Beilstein Registry Number" is_a: CHEBI:25294 [Term] id: CHEBI:20607 name: 5-methylcytidine def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAYHVCMSTBRABG-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-61-6 "CAS Registry Number" xref: Beilstein:89657 "Beilstein Registry Number" xref: ChEMBL:216684 "ChEMBL COMPOUND" is_a: CHEBI:25294 [Term] id: CHEBI:38190 name: 5-fluorocytidine def: "A cytidine that has formula C9H12FN3O5." [] synonym: "5-fluorocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12FN3O5" RELATED FORMULA [ChemIDplus:] synonym: "Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STRZQWQNZQMHQR-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:599323 "ChEMBL COMPOUND" xref: ChemIDplus:2341-22-2 "CAS Registry Number" xref: Beilstein:621109 "Beilstein Registry Number" xref: Beilstein:621779 "Beilstein Registry Number" is_a: CHEBI:37143 is_a: CHEBI:23524 [Term] id: CHEBI:27242 name: uridines is_a: CHEBI:39446 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:19928 name: 3-(3-amino-3-carboxypropyl)uridine def: "A derivative of uridine, bearing an additional 3-amino-3-carboxypropyl substituent at position 5 on the uracil ring." [] synonym: "3-(3-amino-3-carboxypropyl)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(acp(3))u" RELATED [ChEBI:] synonym: "Nucleoside X" RELATED [ChemIDplus:] synonym: "C13H19N3O8" RELATED FORMULA [ChEBI:] synonym: "NC(CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h2,4,6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22)/t6?,7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXNIEZJFCGTDKV-JANFQQFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18776434 "PubMed citation" xref: CiteXplore:378998 "PubMed citation" xref: CiteXplore:7049245 "PubMed citation" xref: Reaxys:901755 "Reaxys Registry Number" xref: CiteXplore:4598734 "PubMed citation" xref: ChemIDplus:52745-94-5 "CAS Registry Number" xref: CiteXplore:6190001 "PubMed citation" xref: CiteXplore:4597321 "PubMed citation" is_a: CHEBI:27242 [Term] id: CHEBI:20556 name: 5-carboxymethylaminoethyluridine is_a: CHEBI:27242 [Term] id: CHEBI:20598 name: 5-methoxycarbonylmethyluridine def: "A derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring." [] synonym: "uridine 5-acetic acid methyl ester" RELATED [ChEBI:] synonym: "5-Mcmu" RELATED [ChemIDplus:] synonym: "5-(2-methoxy-2-oxoethyl)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl uridine 5-acetate" RELATED [ChEBI:] synonym: "mcm(5)u" RELATED [ChEBI:] synonym: "C12H16N2O8" RELATED FORMULA [ChEBI:] synonym: "COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIZYCHKPHCPKHZ-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:964573 "Reaxys Registry Number" xref: ChemIDplus:29428-50-0 "CAS Registry Number" is_a: CHEBI:27242 [Term] id: CHEBI:20601 name: 5-methoxyuridine def: "A derivative of uridine, bearing an additional methoxy substituent at position 5 on the uracil ring." [] synonym: "mo(5)u" RELATED [ChEBI:] synonym: "5-methoxyuridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O7" RELATED FORMULA [ChEBI:] synonym: "COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXIATBNUWJBBGT-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:894316 "Reaxys Registry Number" xref: CiteXplore:825836 "PubMed citation" xref: ChemIDplus:35542-01-9 "CAS Registry Number" xref: CiteXplore:418384 "PubMed citation" xref: CiteXplore:825391 "PubMed citation" is_a: CHEBI:27242 [Term] id: CHEBI:20605 name: 5-methylaminomethyluridine def: "A derivative of uridine, bearing an additional methylaminomethyl substituent at position 5 on the uracil ring." [] synonym: "5-[(methylamino)methyl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "mam(5)u" RELATED [ChEBI:] synonym: "C11H17N3O6" RELATED FORMULA [ChEBI:] synonym: "CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQHKBUIXRFZBV-FDDDBJFASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5352147 "Reaxys Registry Number" is_a: CHEBI:27242 [Term] id: CHEBI:23774 name: dihydrouridine def: "The uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring." [] synonym: "3,4-Dihydrouridine" RELATED [ChemIDplus:] synonym: "1-beta-D-ribofuranosylhydrouracil" RELATED [NIST Chemistry WebBook:] synonym: "5,6-dihydrouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "d" RELATED [ChEBI:] synonym: "C9H14N2O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPTBLXKRQACLCR-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12003496 "PubMed citation" xref: CiteXplore:2283377 "PubMed citation" xref: Patent:US4894364 "Patent" xref: Patent:US4017606 "Patent" xref: CiteXplore:2692708 "PubMed citation" xref: CiteXplore:21628433 "PubMed citation" xref: CiteXplore:4910242 "PubMed citation" xref: CiteXplore:19139092 "PubMed citation" xref: CiteXplore:3512560 "PubMed citation" xref: HMDB:HMDB00497 "HMDB" xref: CiteXplore:9417777 "PubMed citation" xref: CiteXplore:8299222 "PubMed citation" xref: Patent:US5968914 "Patent" xref: Patent:US4990499 "Patent" xref: NIST Chemistry WebBook:5627-05-4 "CAS Registry Number" xref: Patent:US5652358 "Patent" xref: CiteXplore:8774907 "PubMed citation" xref: CiteXplore:19488969 "PubMed citation" xref: CiteXplore:22123979 "PubMed citation" xref: Patent:US5624824 "Patent" xref: Patent:EP287128 "Patent" xref: CiteXplore:2817393 "PubMed citation" xref: CiteXplore:8604341 "PubMed citation" xref: CiteXplore:5640373 "PubMed citation" xref: CiteXplore:5572899 "PubMed citation" xref: Reaxys:28807 "Reaxys Registry Number" xref: Patent:WO2005112635 "Patent" xref: ChemIDplus:5627-05-4 "CAS Registry Number" xref: CiteXplore:8555190 "PubMed citation" xref: Wikipedia:Dihydrouridine "Wikipedia" xref: CiteXplore:5133096 "PubMed citation" xref: Patent:US4210638 "Patent" xref: CiteXplore:5139934 "PubMed citation" is_a: CHEBI:27242 relationship: has_role CHEBI:59163 [Term] id: CHEBI:25347 name: methyluridine def: "A uridine bearing one or more methyl substituents." [] synonym: "methyluridines" RELATED [ChEBI:] is_a: CHEBI:27242 [Term] id: CHEBI:19226 name: 2'-O-methyl-5-methyluridine def: "A methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring." [] synonym: "tm" RELATED [ChEBI:] synonym: "2'-O-Methylribothymidine" RELATED [ChemIDplus:] synonym: "5-methyl-2'-O-methyluridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRRPHCORALGKQ-FDDDBJFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10793657 "PubMed citation" xref: ChemIDplus:55486-09-4 "CAS Registry Number" xref: CiteXplore:528973 "PubMed citation" xref: Reaxys:6606922 "Reaxys Registry Number" is_a: CHEBI:25347 [Term] id: CHEBI:19227 name: 2'-O-methyluridine def: "A methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring." [] synonym: "2'-O-methyluridine" EXACT IUPAC_NAME [IUPAC:] synonym: "O(2')-Methyluridine" RELATED [ChemIDplus:] synonym: "um" RELATED [ChEBI:] synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXUXMRMBWZCMEN-ZOQUXTDFSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6355785 "Patent" xref: Patent:WO2010101951 "Patent" xref: ChemIDplus:2140-76-3 "CAS Registry Number" xref: Patent:US6323185 "Patent" xref: Patent:WO2009120878 "Patent" xref: Reaxys:755710 "Reaxys Registry Number" xref: Patent:EP978561 "Patent" xref: CiteXplore:5864715 "PubMed citation" is_a: CHEBI:25347 [Term] id: CHEBI:30821 name: ribothymidine def: "A methyluridine having a single methyl substituent at the 5-position on the uracil ring." [] synonym: "ribosylthymidine" RELATED [ChEBI:] synonym: "t" RELATED [ChEBI:] synonym: "1-(beta-D-ribofuranosyl)thymine" RELATED [ChEBI:] synonym: "Thymine riboside" RELATED [ChemIDplus:] synonym: "5-methyluridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWRXFEITVBNRMK-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1463-10-1 "CAS Registry Number" xref: Reaxys:90164 "Reaxys Registry Number" xref: CiteXplore:6725946 "PubMed citation" is_a: CHEBI:25347 relationship: has_role CHEBI:59132 [Term] id: CHEBI:26978 name: thiouridine synonym: "thiouridines" RELATED [ChEBI:] is_a: CHEBI:27242 [Term] id: CHEBI:20480 name: 4-thiouridine def: "A thiouridine in which the oxygen replaced by sulfur is that at C-4." [] synonym: "s4u" RELATED [ChEBI:] synonym: "1-(beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-beta-D-ribofuranosyl-4-thiouracil" RELATED [ChEBI:] synonym: "thiouridine" RELATED [ChemIDplus:] synonym: "C9H12N2O5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLOIGESWDJYCTF-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13957-31-8 "CAS Registry Number" xref: Reaxys:28750 "Reaxys Registry Number" is_a: CHEBI:26978 is_a: CHEBI:60783 relationship: has_role CHEBI:60788 relationship: has_role CHEBI:35221 [Term] id: CHEBI:20555 name: 5-carboxymethylaminoethyl-2-thiouridine is_a: CHEBI:26978 [Term] id: CHEBI:20596 name: 5-methoxyaminomethyl-2-thiouridine def: "A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring." [] synonym: "5-[(methoxyamino)methyl]-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17N3O6S" RELATED FORMULA [ChEBI:] synonym: "CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O6S/c1-19-12-2-5-3-14(11(21)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,21)/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJUNHHFZFRMZQQ-FDDDBJFASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:22844922 "Reaxys Registry Number" is_a: CHEBI:26978 [Term] id: CHEBI:20597 name: 5-methoxycarbonylmethyl-2-thiouridine def: "A thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring." [] synonym: "mcm(5)s(2)u" RELATED [ChEBI:] synonym: "5-(2-methoxy-2-oxoethyl)-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O7S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLZXTFWTDIBXDF-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:845703 "Reaxys Registry Number" xref: CiteXplore:18755837 "PubMed citation" is_a: CHEBI:26978 [Term] id: CHEBI:20602 name: 5-methyl-2-thiouridine def: "A thiouridine that has formula C10H14N2O5S." [] synonym: "2-Thioribothymidine" RELATED [ChemIDplus:] synonym: "s2t" RELATED [ChEBI:] synonym: "5-methyl-2-thiouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl thiouridine" RELATED [ChEBI:] synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNNBPMAXGYBMHM-JXOAFFINSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32738-09-3 "CAS Registry Number" is_a: CHEBI:26978 [Term] id: CHEBI:60731 name: 2-thiouridine def: "A thiouridine in which the oxygen replaced by sulfur is that at C-2." [] synonym: "1-beta-D-ribofuranosyl-2-thiouracil" RELATED [ChEBI:] synonym: "s2u" RELATED [ChEBI:] synonym: "1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJTBSTBJLVYKAU-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:28752 "Reaxys Registry Number" xref: SUBMITTER:2-THIOURIDINE "MetaCyc" is_a: CHEBI:26978 is_a: CHEBI:60783 [Term] id: CHEBI:16704 name: uridine alt_id: CHEBI:46391 alt_id: CHEBI:46386 alt_id: CHEBI:46460 alt_id: CHEBI:9893 alt_id: CHEBI:27227 alt_id: CHEBI:15296 def: "A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond." [] synonym: "1-beta-D-ribofuranosyluracil" RELATED [HMDB:] synonym: "Urd" RELATED [CBN:] synonym: "Uridin" RELATED [ChemIDplus:] synonym: "u" RELATED [ChEBI:] synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "URIDINE" EXACT [PDBeChem:] synonym: "Uridine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:397474 "Gmelin Registry Number" xref: CiteXplore:12084455 "PubMed citation" xref: MetaCyc:URIDINE "MetaCyc" xref: Wikipedia:Uridine "Wikipedia" xref: CiteXplore:22392515 "PubMed citation" xref: CiteXplore:15621516 "PubMed citation" xref: ChEMBL:261181 "ChEMBL COMPOUND" xref: Beilstein:754904 "Beilstein Registry Number" xref: Reaxys:754904 "Reaxys Registry Number" xref: HMDB:HMDB00296 "HMDB" xref: CiteXplore:16839635 "PubMed citation" xref: PDBeChem:URI "PDBeChem" xref: KEGG COMPOUND:C00299 "KEGG COMPOUND" xref: KEGG COMPOUND:58-96-8 "CAS Registry Number" xref: ChemIDplus:58-96-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:27242 [Term] id: CHEBI:623918 name: nikkomycin Z alt_id: CHEBI:621961 alt_id: CHEBI:109145 def: "A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase." [] synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid" RELATED [ChEBI:] synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-beta-D-allo-furanuronic acid" RELATED [ChEBI:] synonym: "Neopolyoxin C" RELATED [ChemIDplus:] synonym: "Nikkomycin" RELATED [ChemIDplus:] synonym: "C20H25N5O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWJFFVUVFNBJTN-VHDFTHOZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22203603 "PubMed citation" xref: CiteXplore:12205060 "PubMed citation" xref: ChemIDplus:59456-70-1 "CAS Registry Number" xref: Reaxys:4303204 "Reaxys Registry Number" xref: CiteXplore:19930628 "PubMed citation" xref: Beilstein:4303204 "Beilstein Registry Number" xref: CiteXplore:20931236 "PubMed citation" xref: ChEMBL:10888330 "PubMed citation" xref: ChEMBL:1992114 "PubMed citation" xref: ChEMBL:12729648 "PubMed citation" is_a: CHEBI:59668 relationship: has_functional_parent CHEBI:16704 relationship: has_role CHEBI:35718 [Term] id: CHEBI:20553 name: 5-bromouridine def: "A uridine having a bromo substituent at the 5-position." [] synonym: "5-bromouridine" EXACT [ChEBI:] synonym: "5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "BrU" RELATED [ChEBI:] synonym: "5-bromouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-beta-ribofuranosyl-5-bromo-uracil" RELATED [ChemIDplus:] synonym: "C9H11BrN2O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGFIRQJZCNVMCW-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:723432 "Gmelin Registry Number" xref: CiteXplore:3950402 "PubMed citation" xref: Beilstein:33664 "Beilstein Registry Number" xref: ChemIDplus:957-75-5 "CAS Registry Number" is_a: CHEBI:27242 relationship: has_role CHEBI:25435 [Term] id: CHEBI:40154 name: 5-fluorouridine alt_id: CHEBI:46390 def: "An organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring." [] synonym: "5-FLUOROURIDINE" EXACT [PDBeChem:] synonym: "5-Fluoro-uridine" RELATED [DrugBank:] synonym: "5-Fluorouracil 1beta-D-ribofuranoside" RELATED [DrugBank:] synonym: "C9H11FN2O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHIDNBAQOFJWCA-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2367 "MetaCyc" xref: CiteXplore:21744792 "PubMed citation" xref: ChEMBL:185922 "ChEMBL COMPOUND" xref: Patent:EP1600153 "Patent" xref: Reaxys:33662 "Reaxys Registry Number" xref: Patent:US5734042 "Patent" xref: PDBeChem:5UD "PDBeChem" xref: Patent:US2005208122 "Patent" xref: Patent:US6372725 "Patent" xref: Patent:EP927045 "Patent" xref: KEGG COMPOUND:C16633 "KEGG COMPOUND" xref: KEGG DRUG:316-46-1 "CAS Registry Number" xref: Gmelin:466575 "Gmelin Registry Number" xref: ChemIDplus:316-46-1 "CAS Registry Number" xref: DrugBank:DB01629 "DrugBank" xref: Beilstein:33662 "Beilstein Registry Number" is_a: CHEBI:37143 is_a: CHEBI:27242 relationship: has_role CHEBI:25435 [Term] id: CHEBI:62005 name: 5-carbamoylmethyluridine def: "A member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group." [] synonym: "5-(2-amino-2-oxoethyl)uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,4-dioxo-1-beta-D-ribofuranosyl-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acetamide" RELATED [ChEBI:] synonym: "5-Cbmu" RELATED [ChemIDplus:] synonym: "5-uridinacetamide" RELATED [ChEBI:] synonym: "2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide" RELATED [SUBMITTER:] synonym: "C11H15N3O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N3O7/c12-6(16)1-4-2-14(11(20)13-9(4)19)10-8(18)7(17)5(3-15)21-10/h2,5,7-8,10,15,17-18H,1,3H2,(H2,12,16)(H,13,19,20)/t5-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYEWPVTXYBLWRT-VPCXQMTMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29569-30-0 "CAS Registry Number" xref: CiteXplore:3888974 "PubMed citation" xref: SUBMITTER:10616723 "PubMed citation" xref: Reaxys:963802 "Reaxys Registry Number" xref: CiteXplore:3634774 "PubMed citation" is_a: CHEBI:27242 [Term] id: CHEBI:28680 name: cytarabine alt_id: CHEBI:23532 alt_id: CHEBI:40824 alt_id: CHEBI:4074 def: "A pyrimidine nucleoside that has formula C9H13N3O5." [] synonym: "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "1-beta-D-Arabinofuranosylcytosine" RELATED [ChemIDplus:] synonym: "Cytosine arabinoside" RELATED [KEGG COMPOUND:] synonym: "Cytarabine" EXACT [KEGG COMPOUND:] synonym: "Cytosine-1-beta-D-arabinofuranoside" RELATED [KEGG COMPOUND:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:89175 "Beilstein Registry Number" xref: ChemIDplus:147-94-4 "CAS Registry Number" xref: Wikipedia:Cytarabine "Wikipedia" xref: ChEMBL:151182 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02961 "KEGG COMPOUND" xref: KEGG COMPOUND:147-94-4 "CAS Registry Number" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:35705 is_a: CHEBI:38315 is_a: CHEBI:26440 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:22905 name: blasticidin synonym: "blasticidins" RELATED [ChEBI:] relationship: has_role CHEBI:25605 is_a: CHEBI:26440 [Term] id: CHEBI:15353 name: blasticidin S alt_id: CHEBI:13917 alt_id: CHEBI:3137 alt_id: CHEBI:22904 def: "A blasticidin that has formula C17H26N8O5." [] synonym: "(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Blasticidin S" EXACT [KEGG COMPOUND:] synonym: "4-[[3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3.4-tetradeoxy-beta-D-erythro-hex-2-enpyranuronic acid" RELATED [ChEBI:] synonym: "C17H26N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNPLSGKWMLZPZ-LBLJTAPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2079-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C02010 "KEGG COMPOUND" relationship: has_role CHEBI:24127 relationship: is_conjugate_base_of CHEBI:57289 is_a: CHEBI:22905 [Term] id: CHEBI:16251 name: deaminohydroxyblasticidin S alt_id: CHEBI:23568 alt_id: CHEBI:4341 alt_id: CHEBI:14106 def: "A blasticidin that has formula C17H25N7O6." [] synonym: "Desaminohydroxyblasticidin-S" RELATED [ChemIDplus:] synonym: "1-{4-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl}pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Deaminohydroxyblasticidin S" EXACT [KEGG COMPOUND:] synonym: "C17H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(=O)[nH]c1=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REIIQZAQCCFGIJ-LBLJTAPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03860 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57697 is_a: CHEBI:22905 [Term] id: CHEBI:2413 name: acetylblasticidin S def: "A blasticidin that has formula C19H28N8O6." [] synonym: "Acetylblasticidin S" EXACT [KEGG COMPOUND:] synonym: "(2S,3S,6R)-3-[3-acetamido-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11?,12-,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKMQGSAQSNGBOY-GVLGWVKGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02808 "KEGG COMPOUND" is_a: CHEBI:22905 [Term] id: CHEBI:44465 name: 1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino\}-5-deoxy-alpha-L-lyxofuranosyl)cytosine relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:26440 is_a: CHEBI:25098 is_a: CHEBI:22715 [Term] id: CHEBI:48441 name: pyrimidine 2',3'-dideoxyribonucleoside synonym: "pyrimidine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:47945 is_a: CHEBI:26440 [Term] id: CHEBI:42311 name: 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine is_a: CHEBI:37143 is_a: CHEBI:48441 [Term] id: CHEBI:10101 name: zalcitabine def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase." [] synonym: "Dideoxycytidine" RELATED [DrugBank:] synonym: "2',3'-Dideoxycytidine" RELATED [KEGG COMPOUND:] synonym: "zalcitabine" RELATED INN [KEGG DRUG:] synonym: "4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "DDCYD" RELATED [DrugBank:] synonym: "DDC" RELATED [DrugBank:] synonym: "2',3'-dideoxycytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7481-89-2 "CAS Registry Number" xref: KEGG DRUG:7481-89-2 "CAS Registry Number" xref: Wikipedia:Zalcitabine "Wikipedia" xref: KEGG COMPOUND:C07207 "KEGG COMPOUND" xref: KEGG DRUG:D00412 "KEGG DRUG" xref: DrugBank:DB00943 "DrugBank" xref: DrugBank:7481-89-2 "CAS Registry Number" xref: Beilstein:654956 "Beilstein Registry Number" xref: ChemIDplus:7481-89-2 "CAS Registry Number" xref: ChEMBL:165494 "ChEMBL COMPOUND" is_a: CHEBI:48441 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:53756 [Term] id: CHEBI:10110 name: zidovudine alt_id: CHEBI:619601 def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase." [] synonym: "Zidovudin" RELATED [ChemIDplus:] synonym: "3'-azido-3'-deoxythymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Azidothymidine" RELATED [ChemIDplus:] synonym: "AZT" RELATED [KEGG COMPOUND:] synonym: "zidovudine" RELATED INN [KEGG DRUG:] synonym: "Zidovudinum" RELATED [ChemIDplus:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00413 "KEGG DRUG" xref: Wikipedia:Zidovudine "Wikipedia" xref: KEGG DRUG:30516-87-1 "CAS Registry Number" xref: ChEMBL:127307 "ChEMBL COMPOUND" xref: KEGG COMPOUND:30516-87-1 "CAS Registry Number" xref: DrugBank:DB00495 "DrugBank" xref: ChemIDplus:30516-87-1 "CAS Registry Number" xref: Beilstein:763034 "Beilstein Registry Number" xref: KEGG COMPOUND:C07210 "KEGG COMPOUND" xref: Patent:US4724232 "Patent" xref: DrugBank:30516-87-1 "CAS Registry Number" xref: ChEMBL:19112024 "PubMed citation" is_a: CHEBI:48441 is_a: CHEBI:22680 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:53756 [Term] id: CHEBI:43697 name: 4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine def: "A pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose." [] synonym: "1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine" RELATED [ChEBI:] synonym: "4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N3O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NELYIRACPIJATH-SZVQBCOZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15844086 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:60783 is_a: CHEBI:26440 is_a: CHEBI:38337 [Term] id: CHEBI:48443 name: pyrimidinium salt synonym: "pyrimidinium salts" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:46235 name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium is_a: CHEBI:48443 is_a: CHEBI:38338 [Term] id: CHEBI:48469 name: pyrimidinimine synonym: "pyrimidinimines" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:24783 [Term] id: CHEBI:43367 name: (4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine is_a: CHEBI:48469 [Term] id: CHEBI:43461 name: (4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine is_a: CHEBI:48469 is_a: CHEBI:37143 [Term] id: CHEBI:48503 name: nitrosopyrimidine synonym: "nitrosopyrimidines" RELATED [ChEBI:] is_a: CHEBI:35800 is_a: CHEBI:39447 [Term] id: CHEBI:44442 name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine is_a: CHEBI:48503 is_a: CHEBI:38338 [Term] id: CHEBI:48507 name: nitropyrimidine synonym: "nitropyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:35716 [Term] id: CHEBI:46302 name: 5-amino-6-nitropyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 is_a: CHEBI:48507 [Term] id: CHEBI:48535 name: aryloxypyrimidine synonym: "aryloxypyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:48536 name: amidopyrimidine synonym: "amidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:41545 name: N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide is_a: CHEBI:38418 is_a: CHEBI:48536 is_a: CHEBI:35359 [Term] id: CHEBI:48546 name: pyrimidinethione synonym: "pyrimidinethiones" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:43993 name: [(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone is_a: CHEBI:47956 is_a: CHEBI:48546 [Term] id: CHEBI:8502 name: 6-propyl-2-thiouracil def: "A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group." [] synonym: "propylthiouracilum" RELATED INN [ChemIDplus:] synonym: "4-Propyl-2-thiouracil" RELATED [ChemIDplus:] synonym: "6-Thio-4-propyluracil" RELATED [NIST Chemistry WebBook:] synonym: "2-Mercapto-6-propylpyrimid-4-one" RELATED [NIST Chemistry WebBook:] synonym: "4-propyl-2-thiouracil" RELATED [ChemIDplus:] synonym: "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Mercapto-6-propyl-4-pyrimidone" RELATED [ChemIDplus:] synonym: "6-Propylthiouracil" RELATED [ChemIDplus:] synonym: "6-propyl-2-thiouracil" EXACT [ChemIDplus:] synonym: "6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione" RELATED [ChemIDplus:] synonym: "propylthiouracil" RELATED INN [ChemIDplus:] synonym: "2-Thio-6-propyl-1,3-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "propylthiouracile" RELATED INN [ChemIDplus:] synonym: "2-Thio-4-oxo-6-propyl-1,3-pyrimidine" RELATED [ChemIDplus:] synonym: "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" RELATED [IUPAC:] synonym: "propiltiouracilo" RELATED INN [ChemIDplus:] synonym: "Propylthiouracil" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "C7H10N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1cc(=O)[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-52-5 "CAS Registry Number" xref: Beilstein:130039 "Beilstein Registry Number" xref: CiteXplore:17497002 "PubMed citation" xref: CiteXplore:11350963 "PubMed citation" xref: Reaxys:130039 "Reaxys Registry Number" xref: CiteXplore:18055877 "PubMed citation" xref: DrugBank:DB00550 "DrugBank" xref: KEGG COMPOUND:51-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C07569 "KEGG COMPOUND" xref: CiteXplore:6387489 "PubMed citation" xref: CiteXplore:11005705 "PubMed citation" xref: CiteXplore:16380675 "PubMed citation" xref: CiteXplore:17878268 "PubMed citation" xref: CiteXplore:11401533 "PubMed citation" xref: CiteXplore:19530273 "PubMed citation" xref: CiteXplore:16498810 "PubMed citation" xref: Gmelin:1998546 "Gmelin Registry Number" xref: CiteXplore:20166204 "PubMed citation" xref: CiteXplore:14692727 "PubMed citation" xref: CiteXplore:17365943 "PubMed citation" xref: CiteXplore:12135875 "PubMed citation" xref: Wikipedia:Propylthiouracil "Wikipedia" xref: ChEMBL:521208 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:51-52-5 "CAS Registry Number" xref: KEGG DRUG:D00562 "KEGG DRUG" xref: CiteXplore:14745920 "PubMed citation" xref: CiteXplore:18710353 "PubMed citation" xref: CiteXplore:11036881 "PubMed citation" xref: CiteXplore:16880639 "PubMed citation" xref: CiteXplore:12922945 "PubMed citation" xref: CiteXplore:19578601 "PubMed citation" xref: CiteXplore:21749382 "PubMed citation" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:48546 relationship: has_role CHEBI:50671 relationship: has_role CHEBI:50903 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:49020 relationship: has_role CHEBI:61908 relationship: has_role CHEBI:22586 [Term] id: CHEBI:50698 name: pyrimidine N-oxide synonym: "pyrimidine N-oxide" EXACT [ChEBI:] synonym: "pyrimidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 is_a: CHEBI:39447 [Term] id: CHEBI:6942 name: minoxidil def: "A pyrimidine N-oxide that has formula C9H15N5O." [] synonym: "Regaine" RELATED BRAND_NAME [DrugBank:] synonym: "Tricoxidil" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Gain" RELATED BRAND_NAME [DrugBank:] synonym: "Minoximen" RELATED BRAND_NAME [DrugBank:] synonym: "6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rogaine" RELATED BRAND_NAME [DrugBank:] synonym: "Normoxidil" RELATED BRAND_NAME [DrugBank:] synonym: "Alostil" RELATED BRAND_NAME [DrugBank:] synonym: "Lonolox" RELATED BRAND_NAME [DrugBank:] synonym: "C9H15N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(nc(N)[n+]1[O-])N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFMITUMMTDLWHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00350 "DrugBank" xref: Patent:US3382247 "Patent" xref: KEGG DRUG:D00418 "KEGG DRUG" xref: Patent:NL6615385 "Patent" xref: KEGG DRUG:38304-91-5 "CAS Registry Number" is_a: CHEBI:50698 relationship: has_role CHEBI:35620 [Term] id: CHEBI:20552 name: 5-bromouracil def: "A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position." [] synonym: "1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-bromopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "bromouracil" RELATED [ChemIDplus:] synonym: "5-bromo-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "C4H3BrN2O2" RELATED FORMULA [ChEBI:] synonym: "Brc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LQLQRFGHAALLLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3950402 "PubMed citation" xref: ChEMBL:342096 "ChEMBL COMPOUND" xref: Beilstein:127176 "Beilstein Registry Number" xref: Gmelin:486432 "Gmelin Registry Number" xref: ChemIDplus:51-20-7 "CAS Registry Number" xref: NIST Chemistry WebBook:51-20-7 "CAS Registry Number" is_a: CHEBI:39447 relationship: has_functional_parent CHEBI:17568 relationship: has_role CHEBI:25435 [Term] id: CHEBI:61400 name: WZ4002 def: "A pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position." [] synonym: "N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H27ClN6O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITTRLTNMFYIYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:791942 "ChEMBL COMPOUND" xref: CiteXplore:20033049 "PubMed citation" is_a: CHEBI:39447 is_a: CHEBI:26144 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 is_a: CHEBI:36683 [Term] id: CHEBI:27551 name: 5-methylcytosine alt_id: CHEBI:2094 alt_id: CHEBI:20608 def: "A pyrimidone that is a derivative of cytosine, having a methyl group at the 5-position." [] synonym: "4-amino-5-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-5-methyl-2-pyrimidinol" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-5-methyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "5-Methylcytosine" EXACT [KEGG COMPOUND:] synonym: "C5H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:554-01-8 "CAS Registry Number" xref: ChemIDplus:554-01-8 "CAS Registry Number" xref: Beilstein:120387 "Beilstein Registry Number" xref: KEGG COMPOUND:554-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C02376 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:39447 [Term] id: CHEBI:26432 name: pyrimidine nucleobase synonym: "pyrimidine bases" RELATED [ChEBI:] synonym: "pyrimidine nucleobase" EXACT [ChEBI:] synonym: "pyrimidine nucleobases" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:18282 [Term] id: CHEBI:16040 name: cytosine alt_id: CHEBI:4072 alt_id: CHEBI:14066 alt_id: CHEBI:23531 def: "An aminopyrimidine having the amino group at position 4 as well as bearing an oxo group at position 2." [] synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "Cytosin" RELATED [ChEBI:] synonym: "Zytosin" RELATED [ChEBI:] synonym: "Cyt" RELATED [CBN:] synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "Cytosine" EXACT [KEGG COMPOUND:] synonym: "C" RELATED [ChEBI:] synonym: "C4H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82472 "Gmelin Registry Number" xref: ChemIDplus:71-30-7 "CAS Registry Number" xref: CiteXplore:14253484 "PubMed citation" xref: Reaxys:2637 "Reaxys Registry Number" xref: ChEMBL:116552 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:71-30-7 "CAS Registry Number" xref: Wikipedia:Cytosine "Wikipedia" xref: Beilstein:2637 "Beilstein Registry Number" xref: KEGG COMPOUND:C00380 "KEGG COMPOUND" xref: KEGG COMPOUND:71-30-7 "CAS Registry Number" is_a: CHEBI:26432 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:5100 name: flucytosine def: "An organofluorine compound that has formula C4H4FN3O." [] synonym: "5-FC" RELATED [KEGG DRUG:] synonym: "Ancobon (TN)" RELATED [KEGG DRUG:] synonym: "5-Fluorocytosine" RELATED [ChemIDplus:] synonym: "5-Fluorocystosine" RELATED [ChemIDplus:] synonym: "4-amino-5-fluoropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Flucytosine" EXACT [KEGG DRUG:] synonym: "C4H4FN3O" RELATED FORMULA [KEGG DRUG:] synonym: "Nc1nc(=O)[nH]cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=XRECTZIEBJDKEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00323 "KEGG DRUG" xref: KEGG DRUG:2022-85-7 "CAS Registry Number" xref: ChEMBL:493942 "ChEMBL COMPOUND" xref: ChemIDplus:2022-85-7 "CAS Registry Number" xref: Wikipedia:Flucytosine "Wikipedia" relationship: has_functional_parent CHEBI:16040 relationship: has_role CHEBI:35718 is_a: CHEBI:37143 [Term] id: CHEBI:21839 name: N(4)-methylcytosine def: "A pyrimidone that is cytosine bearing an N(4)-methyl substituent." [] synonym: "4-(methylamino)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylamino-1H-pyrimidin-2-one" RELATED [ChEBI:] synonym: "N(4)-Methylcytosine" EXACT [ChEBI:] synonym: "C5H7N3O" RELATED FORMULA [ChEBI:] synonym: "CNc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PJKKQFAEFWCNAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:115722 "Reaxys Registry Number" xref: ChemIDplus:6220-47-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:29127 name: cytosine glycol def: "A hydroxypyrimidine that has formula C4H7N3O3." [] synonym: "4-amino-5,6-dihydroxy-5,6-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cytosine glycol" EXACT [ChemIDplus:] synonym: "C4H7N3O3" RELATED FORMULA [ChemIDplus:] synonym: "NC1=NC(=O)NC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJFJEAILAVCIQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13484-98-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38340 [Term] id: CHEBI:39624 name: 1-methylcytosine def: "A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group." [] synonym: "1-METHYLCYTOSINE" EXACT [PDBeChem:] synonym: "4-amino-1-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3O" RELATED FORMULA [ChEBI:] synonym: "Cn1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=HWPZZUQOWRWFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:1MC "PDBeChem" xref: ChemIDplus:1122-47-0 "CAS Registry Number" xref: ChEMBL:560037 "ChEMBL COMPOUND" xref: Reaxys:117959 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38337 [Term] id: CHEBI:17821 name: thymine alt_id: CHEBI:46017 alt_id: CHEBI:27004 alt_id: CHEBI:15247 alt_id: CHEBI:9580 def: "A pyrimidine nucleobase that has formula C5H6N2O2." [] synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC:] synonym: "5-methyluracil" RELATED [NIST Chemistry WebBook:] synonym: "Thy" RELATED [CBN:] synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "thymine" EXACT IUPAC_NAME [IUPAC:] synonym: "Thymin" RELATED [ChemIDplus:] synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "THYMINE" EXACT [PDBeChem:] synonym: "T" RELATED [ChEBI:] synonym: "Thymine" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:65-71-4 "CAS Registry Number" xref: ChEMBL:208041 "ChEMBL COMPOUND" xref: ChemIDplus:65-71-4 "CAS Registry Number" xref: Gmelin:278790 "Gmelin Registry Number" xref: Beilstein:607626 "Beilstein Registry Number" xref: PDBeChem:TDR "PDBeChem" xref: KEGG COMPOUND:C00178 "KEGG COMPOUND" xref: KEGG COMPOUND:65-71-4 "CAS Registry Number" is_a: CHEBI:26432 is_a: CHEBI:38337 [Term] id: CHEBI:27468 name: 5,6-dihydrothymine alt_id: CHEBI:1998 alt_id: CHEBI:20510 def: "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine." [] synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-5,6-dihydrouracil" RELATED [ChemIDplus:] synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrothymine" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydro-5-methyluracil" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydrothymine" EXACT [KEGG COMPOUND:] synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:696-04-8 "CAS Registry Number" xref: CiteXplore:20509700 "PubMed citation" xref: CiteXplore:12798197 "PubMed citation" xref: Reaxys:81983 "Reaxys Registry Number" xref: CiteXplore:2669952 "PubMed citation" xref: KEGG COMPOUND:696-04-8 "CAS Registry Number" xref: KEGG COMPOUND:C00906 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 relationship: has_role CHEBI:25212 [Term] id: CHEBI:29128 name: thymine glycol def: "A hydroxypyrimidine that has formula C5H8N2O4." [] synonym: "thymine glycol" EXACT [ChemIDplus:] synonym: "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1(O)C(O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GUKSGXOLJNWRLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2943-56-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38340 [Term] id: CHEBI:41485 name: 6-(1,3-dihydroxyisobutyl)thymine def: "A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group." [] synonym: "6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine" RELATED [ChEBI:] synonym: "DHBT" RELATED [ChEBI:] synonym: "6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE" RELATED [PDBeChem:] synonym: "C9H14N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=CLCPDSJUXHDRGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17193264 "PubMed citation" xref: PDBeChem:CCV "PDBeChem" xref: Reaxys:9918195 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38337 [Term] id: CHEBI:30757 name: thymin-1-yl group synonym: "5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17821 is_a: CHEBI:24433 [Term] id: CHEBI:17568 name: uracil alt_id: CHEBI:15288 alt_id: CHEBI:46375 alt_id: CHEBI:9882 alt_id: CHEBI:27210 def: "A common and naturally occurring pyrimidine derivative in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription." [] synonym: "Ura" RELATED [CBN:] synonym: "Urazil" RELATED [ChEBI:] synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "URACIL" EXACT [PDBeChem:] synonym: "Uracil" EXACT [KEGG COMPOUND:] synonym: "U" RELATED [ChEBI:] synonym: "2,4-dioxopyrimidine" RELATED [ChEBI:] synonym: "C4H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1cc[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:66-22-8 "CAS Registry Number" xref: ChemIDplus:66-22-8 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Beilstein:606623 "Beilstein Registry Number" xref: ChEMBL:116417 "ChEMBL COMPOUND" xref: Gmelin:2896 "Gmelin Registry Number" xref: PDBeChem:URA "PDBeChem" xref: KEGG COMPOUND:C00106 "KEGG COMPOUND" xref: KEGG COMPOUND:66-22-8 "CAS Registry Number" is_a: CHEBI:26432 is_a: CHEBI:38337 relationship: is_tautomer_of CHEBI:43254 [Term] id: CHEBI:46345 name: 5-fluorouracil alt_id: CHEBI:46343 alt_id: CHEBI:2054 def: "An organofluorine compound that has formula C4H3FN2O2." [] synonym: "5-fluorouracil" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Fluoropyrimidine-2,4-dione" RELATED [ChemIDplus:] synonym: "5-FU" RELATED [KEGG COMPOUND:] synonym: "Fluorouracil" RELATED [KEGG COMPOUND:] synonym: "5-fluoropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Fluorouracil" EXACT [KEGG COMPOUND:] synonym: "C4H3FN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:468538 "ChEMBL COMPOUND" xref: Wikipedia:Fluorouracil "Wikipedia" xref: ChemIDplus:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C07649 "KEGG COMPOUND" xref: Beilstein:127172 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17568 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:35221 is_a: CHEBI:37143 [Term] id: CHEBI:22532 name: aminouracil synonym: "aminouracils" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38338 [Term] id: CHEBI:9884 name: 5-[bis(2-chloroethyl)amino]uracil def: "An aminouracil that has formula C8H11Cl2N3O2." [] synonym: "Uracil mustard" RELATED [KEGG COMPOUND:] synonym: "5-[bis(2-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:] synonym: "5-(di-2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminouracil mustard" RELATED [ChemIDplus:] synonym: "aminouracil mustard" RELATED [ChemIDplus:] synonym: "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-[di(beta-chloroethyl)amino]uracil" RELATED [NIST Chemistry WebBook:] synonym: "5-N,N-bis(2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "uracil nitrogen mustard" RELATED [ChemIDplus:] synonym: "C8H11Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:66-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C11686 "KEGG COMPOUND" xref: ChEMBL:518344 "ChEMBL COMPOUND" xref: ChemIDplus:66-75-1 "CAS Registry Number" xref: Wikipedia:Uramustine "Wikipedia" xref: KEGG COMPOUND:66-75-1 "CAS Registry Number" is_a: CHEBI:37598 is_a: CHEBI:22532 [Term] id: CHEBI:46348 name: 5-aminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 [Term] id: CHEBI:15901 name: 5,6-dihydrouracil alt_id: CHEBI:20511 alt_id: CHEBI:42107 alt_id: CHEBI:921 alt_id: CHEBI:1999 alt_id: CHEBI:12078 alt_id: CHEBI:19360 def: "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of uracil." [] synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:] synonym: "2,4-Dioxotetrahydropyrimidine" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydrouracil" EXACT [KEGG COMPOUND:] synonym: "Hydrouracil" RELATED [KEGG COMPOUND:] synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" RELATED [KEGG COMPOUND:] synonym: "Dihydrouracile" RELATED [KEGG COMPOUND:] synonym: "Dihydrouracil" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCNC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:112496 "Reaxys Registry Number" xref: CiteXplore:20926004 "PubMed citation" xref: CiteXplore:18619742 "PubMed citation" xref: Beilstein:112496 "Beilstein Registry Number" xref: Beilstein:1851498 "Beilstein Registry Number" xref: CiteXplore:15724255 "PubMed citation" xref: ChemIDplus:504-07-4 "CAS Registry Number" xref: PDBeChem:DUC "PDBeChem" xref: KEGG COMPOUND:504-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C00429 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-07-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38337 [Term] id: CHEBI:29115 name: 5-hydroxyuracil def: "A hydroxypyrimidine that has formula C4H4N2O3." [] synonym: "5-hydroxypyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydropyrimidine-2,4,5(3H)-trione" RELATED [ChemIDplus:] synonym: "Isobarbituric acid" RELATED [ChemIDplus:] synonym: "C4H4N2O3" RELATED FORMULA [ChemIDplus:] synonym: "Oc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFJNVANOCZHTMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:496-76-4 "CAS Registry Number" xref: ChEMBL:1085389 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38340 [Term] id: CHEBI:43636 name: 5-iodouracil def: "An organoiodine compound consisting of uracil having an iodo substituent at the 5-position." [] synonym: "5-iodopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3IN2O2" RELATED FORMULA [ChEBI:] synonym: "Ic1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSNXJLQDQOIRIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3950402 "PubMed citation" xref: DrugBank:DB03554 "DrugBank" xref: CiteXplore:3007759 "PubMed citation" xref: ChemIDplus:696-07-1 "CAS Registry Number" xref: NIST Chemistry WebBook:696-07-1 "CAS Registry Number" xref: CiteXplore:10513989 "PubMed citation" xref: Reaxys:4891 "Reaxys Registry Number" xref: ChEMBL:291581 "ChEMBL COMPOUND" xref: CiteXplore:2976090 "PubMed citation" xref: PDBeChem:IUR "PDBeChem" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37142 relationship: has_role CHEBI:35221 [Term] id: CHEBI:40929 name: 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38340 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:42702 name: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil def: "A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively." [] synonym: "6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil" RELATED [ChEBI:] synonym: "I-EBU-dm" RELATED [ChEBI:] synonym: "6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL" RELATED [PDBeChem:] synonym: "C19H26N2O3" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVGVZWUORYLPAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7309067 "Reaxys Registry Number" xref: PDBeChem:GCA "PDBeChem" xref: ChEMBL:258353 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38337 [Term] id: CHEBI:45910 name: 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil def: "A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively." [] synonym: "6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL" RELATED [PDBeChem:] synonym: "5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChEBI:] synonym: "6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil" RELATED [ChEBI:] synonym: "TNK651" RELATED [ChemIDplus:] synonym: "TNK-651" RELATED [ChemIDplus:] synonym: "C22H24N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAAUHMSLCPIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7496442 "Reaxys Registry Number" xref: PDBeChem:TNK "PDBeChem" xref: ChemIDplus:175739-42-1 "CAS Registry Number" xref: ChEMBL:161640 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38337 [Term] id: CHEBI:44143 name: emivirine def: "A pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV." [] synonym: "MKC-442" RELATED [ChemIDplus:] synonym: "emivirine" RELATED INN [ChemIDplus:] synonym: "6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil" RELATED [ChEBI:] synonym: "6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL" RELATED [PDBeChem:] synonym: "1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Coactinon" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=MLILORUFDVLTSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149950-60-7 "CAS Registry Number" xref: ChEMBL:149830 "ChEMBL COMPOUND" xref: CiteXplore:17388601 "PubMed citation" xref: CiteXplore:10602732 "PubMed citation" xref: Reaxys:7340168 "Reaxys Registry Number" xref: CiteXplore:16898805 "PubMed citation" xref: KEGG DRUG:D01055 "KEGG DRUG" xref: PDBeChem:MKC "PDBeChem" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38337 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:40152 name: 1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil def: "A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively." [] synonym: "5-isopropyl-1-ethoxymethyl-6-(phenylthio)uracil" RELATED [ChemIDplus:] synonym: "1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione" RELATED [PDBeChem:] synonym: "1-(ethoxymethyl)-6-(phenylsulfanyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isopropyl-1-(ethoxymethyl)-6-(phenylthio)uracil" RELATED [ChEBI:] synonym: "C16H20N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=SFVSRXRSAJNPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136160-32-2 "CAS Registry Number" xref: ChEMBL:156140 "ChEMBL COMPOUND" xref: Reaxys:5880800 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:35683 is_a: CHEBI:38337 [Term] id: CHEBI:60762 name: 5-chlorouracil def: "An organochlorine compound consisting of uracil having an chloro substituent at the 5-position." [] synonym: "5-chloropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Clc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFTBZKVVGZNMJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:127173 "Reaxys Registry Number" xref: CiteXplore:3950402 "PubMed citation" xref: CiteXplore:3007759 "PubMed citation" xref: ChemIDplus:1820-81-1 "CAS Registry Number" xref: ChEMBL:342528 "ChEMBL COMPOUND" xref: CiteXplore:10513989 "PubMed citation" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:60763 name: 5-nitrouracil def: "A C-nitro compound consisting of uracil having a nitro group at the 5-position." [] synonym: "5-nitropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N3O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUARVSWVPPVUGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3950402 "PubMed citation" xref: Reaxys:10410 "Reaxys Registry Number" xref: CiteXplore:10513989 "PubMed citation" xref: CiteXplore:11456133 "PubMed citation" xref: ChEMBL:285154 "ChEMBL COMPOUND" is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:62748 name: 6-cyclohexylsulfanyl-1-ethoxymethyl-5-isopropyluracil def: "A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively." [] synonym: "6-cyclohexylthio-1-ethoxymethyl-5-isopropyluracil" RELATED [ChEBI:] synonym: "6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(cyclohexylthio)-1-(ethoxymethyl)-5-isopropyluracil" RELATED [ChEBI:] synonym: "C16H26N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKXLRLDPSLZEDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8501573 "Reaxys Registry Number" xref: ChEMBL:331647 "ChEMBL COMPOUND" xref: CiteXplore:10579814 "PubMed citation" xref: PDBeChem:612 "PDBeChem" is_a: CHEBI:38337 is_a: CHEBI:22327 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:55502 name: 2-amino-4-hydroxypyrimidine alt_id: CHEBI:48118 def: "A pyrimidine bearing amino and hydroxy substituents at positions 2 and 4, respectively." [] synonym: "Isocytosine" RELATED [ChemIDplus:] synonym: "2-Amino-4-oxypyrimidine" RELATED [ChemIDplus:] synonym: "2-Amino-4-pyrimdinol" RELATED [ChemIDplus:] synonym: "2-Amino-4-pyrimidone" RELATED [ChemIDplus:] synonym: "2-aminopyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3O" RELATED FORMULA [ChEBI:] synonym: "Nc1nccc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=XQCZBXHVTFVIFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108-53-2 "CAS Registry Number" xref: ChEMBL:185403 "ChEMBL COMPOUND" xref: Gmelin:1827635 "Gmelin Registry Number" xref: Beilstein:606424 "Beilstein Registry Number" xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:26432 [Term] id: CHEBI:38337 name: pyrimidone synonym: "pyrimidones" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:38546 name: 2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol def: "A pyrimidone that has formula C8H13N3O." [] synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "C8H13N3O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1nc(C)c(C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MUEHLDAHWSCFAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:778702 "Beilstein Registry Number" xref: ChemIDplus:40778-16-3 "CAS Registry Number" is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:38844 name: 2-diethylamino-6-methylpyrimidin-4(1H)-one def: "A pyrimidone that has formula C9H15N3O." [] synonym: "2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-6-methylpyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N3O" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1nc(=O)cc(C)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQCPECCCWDWTJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:642602 "Beilstein Registry Number" xref: ChemIDplus:42487-72-9 "CAS Registry Number" is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:8412 name: primidone is_a: CHEBI:38337 [Term] id: CHEBI:40082 name: 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2H,3H)-trione is_a: CHEBI:46848 is_a: CHEBI:38337 [Term] id: CHEBI:42694 name: (4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:37143 is_a: CHEBI:38337 is_a: CHEBI:38340 [Term] id: CHEBI:43439 name: (5S)-5,6-dihydro-5-iodopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:37142 is_a: CHEBI:38337 [Term] id: CHEBI:42523 name: (5S,6R)-5-fluoro-5,6-dihydro-6-hydroxypyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 is_a: CHEBI:37143 is_a: CHEBI:38340 [Term] id: CHEBI:39594 name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 [Term] id: CHEBI:43254 name: (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:38337 relationship: is_tautomer_of CHEBI:17568 [Term] id: CHEBI:46252 name: 5,6-diaminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:41732 name: 6-aminopyrimidin-2(1H)-one is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:499903 name: 2-amino-6-methylpyrimidin-4(3H)-one is_a: CHEBI:38337 relationship: is_tautomer_of CHEBI:58959 [Term] id: CHEBI:3696 name: cidofovir anhydrous alt_id: CHEBI:666483 alt_id: CHEBI:148701 def: "Cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." [] synonym: "Cidofovir" RELATED [KEGG COMPOUND:] synonym: "Cidofovir anhydrous" EXACT [KEGG COMPOUND:] synonym: "(S)-HPMPC" RELATED [ChemIDplus:] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CDV" RELATED [DrugBank:] synonym: "(S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine" RELATED [ChemIDplus:] synonym: "cidofovir" RELATED [ChEMBL:] synonym: "[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid" RELATED [ChEMBL:] synonym: "(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid" RELATED [ChEMBL:] synonym: "1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "C8H14N3O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFCHDSQECPREK-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:113852-37-2 "CAS Registry Number" xref: DrugBank:DB00369 "DrugBank" xref: Patent:EP253412 "Patent" xref: ChemIDplus:113852-37-2 "CAS Registry Number" xref: Patent:US5142051 "Patent" xref: KEGG COMPOUND:C06909 "KEGG COMPOUND" xref: Beilstein:5080484 "Beilstein Registry Number" xref: Wikipedia:Cidofovir "Wikipedia" is_a: CHEBI:38337 is_a: CHEBI:26069 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35610 relationship: is_conjugate_acid_of CHEBI:530615 [Term] id: CHEBI:31536 name: emtricitabine alt_id: CHEBI:174911 def: "An organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration)." [] synonym: "Emtricitabine" EXACT [KEGG COMPOUND:] synonym: "(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one" RELATED [ChEBI:] synonym: "(2R-cis)-4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine" RELATED [ChemIDplus:] synonym: "(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine" RELATED [ChEBI:] synonym: "(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine" RELATED [ChEBI:] synonym: "(-)-2'-deoxy-5-fluoro-3'-thiacytidine" RELATED [ChemIDplus:] synonym: "(-)-FTC" RELATED [ChemIDplus:] synonym: "4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL:] synonym: "EMTRICITABINE" EXACT [ChEMBL:] synonym: "4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one" RELATED [ChEMBL:] synonym: "C8H10FN3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01199 "KEGG DRUG" xref: KEGG COMPOUND:C12599 "KEGG COMPOUND" xref: Wikipedia:Emtricitabine "Wikipedia" xref: ChemIDplus:143491-57-0 "CAS Registry Number" xref: Patent:US5538975 "Patent" xref: DrugBank:DB00879 "DrugBank" xref: KEGG COMPOUND:143491-57-0 "CAS Registry Number" xref: Beilstein:5908714 "Beilstein Registry Number" xref: Patent:WO9214743 "Patent" is_a: CHEBI:38337 is_a: CHEBI:37143 is_a: CHEBI:59793 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:53756 [Term] id: CHEBI:38338 name: aminopyrimidine synonym: "aminopyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:27443 name: 4-amino-1,2-dihydropyrimidine alt_id: CHEBI:23620 alt_id: CHEBI:4408 is_a: CHEBI:38338 [Term] id: CHEBI:28308 name: 2-dimethylamino-5,6-dimethylpyrimidin-4-ol alt_id: CHEBI:19572 alt_id: CHEBI:1092 is_a: CHEBI:38340 is_a: CHEBI:38338 [Term] id: CHEBI:16892 name: 4-amino-5-hydroxymethyl-2-methylpyrimidine alt_id: CHEBI:11957 alt_id: CHEBI:1781 alt_id: CHEBI:20312 def: "An aminopyrimidine that has formula C6H9N3O." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-5-hydroxymethyl-2-methylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "Toxopyrimidine" RELATED [KEGG COMPOUND:] synonym: "4-Amino-2-methyl-5-pyrimidinemethanol" RELATED [KEGG COMPOUND:] synonym: "4-amino-2-methyl-5-pyrimidinemethanol" RELATED [ChEBI:] synonym: "4-amino-2-methyl-5-hydroxymethylpyrimidine" RELATED [ChEBI:] synonym: "C6H9N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:73-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C01279 "KEGG COMPOUND" is_a: CHEBI:38338 [Term] id: CHEBI:26948 name: thiamine synonym: "thiamines" RELATED [ChEBI:] is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:18385 name: thiamine(1+) alt_id: CHEBI:9530 alt_id: CHEBI:15227 alt_id: CHEBI:26941 alt_id: CHEBI:46393 def: "A thiamine that has formula C12H17N4OS." [] synonym: "thiamine(1+) ion" RELATED [ChEBI:] synonym: "thiaminium" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin B1" RELATED [KEGG COMPOUND:] synonym: "Aneurin" RELATED [KEGG COMPOUND:] synonym: "Antiberiberi factor" RELATED [KEGG COMPOUND:] synonym: "Thiamin" RELATED [KEGG COMPOUND:] synonym: "Thiamine" RELATED [KEGG COMPOUND:] synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem:] synonym: "C12H17N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:537211 "ChEMBL COMPOUND" xref: Gmelin:334462 "Gmelin Registry Number" xref: Beilstein:3595616 "Beilstein Registry Number" xref: KEGG COMPOUND:C00378 "KEGG COMPOUND" xref: PDBeChem:VIB "PDBeChem" relationship: is_conjugate_base_of CHEBI:49107 relationship: has_role CHEBI:27314 is_a: CHEBI:26948 [Term] id: CHEBI:33283 name: thiamine(1+) chloride def: "A thiamine that has formula C12H17ClN4OS." [] synonym: "thiamine monochloride" RELATED [ChemIDplus:] synonym: "Thiamin" RELATED [ChemIDplus:] synonym: "vitamin B1" RELATED [ChemIDplus:] synonym: "thiaminum" RELATED INN [ChemIDplus:] synonym: "tiamina" RELATED INN [ChemIDplus:] synonym: "3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride" RELATED [ChemIDplus:] synonym: "thiamine" RELATED INN [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17ClN4OS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYVIATVLJGTBFV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59-43-8 "CAS Registry Number" xref: ChEMBL:553914 "ChEMBL COMPOUND" xref: Gmelin:318226 "Gmelin Registry Number" xref: Beilstein:3581326 "Beilstein Registry Number" xref: Wikipedia:Thiamine "Wikipedia" is_a: CHEBI:26948 relationship: has_part CHEBI:18385 [Term] id: CHEBI:18306 name: thiamine(1+) carboxylic acid alt_id: CHEBI:25749 alt_id: CHEBI:9531 alt_id: CHEBI:15228 alt_id: CHEBI:26942 def: "A thiamine that has formula C12H15N4O2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid" RELATED [ChEBI:] synonym: "Thiamin acetic acid" RELATED [KEGG COMPOUND:] synonym: "Thiamine acetic acid" RELATED [KEGG COMPOUND:] synonym: "thiamine acetic acid" RELATED [UniProt:] synonym: "C12H15N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNGQHEBFAUOYHC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:3693053 "Beilstein Registry Number" xref: KEGG COMPOUND:C02892 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58438 is_a: CHEBI:26948 [Term] id: CHEBI:49105 name: thiamine(2+) dichloride def: "A thiamine that has formula C12H17N4OS.HCl.Cl." [] synonym: "thiamine hydrochloride" RELATED [ChemIDplus:] synonym: "thiamine chloride hydrochloride" RELATED [ChemIDplus:] synonym: "thiamine HCl" RELATED [ChemIDplus:] synonym: "thiaminium chloride hydrochloride" RELATED [ChemIDplus:] synonym: "thiamine dichloride" RELATED [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N4OS.HCl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H18Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:774892 "ChEMBL COMPOUND" xref: Gmelin:691133 "Gmelin Registry Number" xref: ChemIDplus:67-03-8 "CAS Registry Number" xref: Beilstein:3851771 "Beilstein Registry Number" xref: Beilstein:3642937 "Beilstein Registry Number" xref: Gmelin:31154 "Gmelin Registry Number" xref: KEGG DRUG:D02094 "KEGG DRUG" is_a: CHEBI:26948 relationship: has_part CHEBI:49107 [Term] id: CHEBI:49107 name: thiamine(2+) def: "A thiamine that has formula C12H18N4OS." [] synonym: "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N4OS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Gmelin:677220 "Gmelin Registry Number" xref: Beilstein:3627364 "Beilstein Registry Number" is_a: CHEBI:26948 relationship: is_conjugate_acid_of CHEBI:18385 [Term] id: CHEBI:38287 name: 5,6-dimethylpyrimidine-2,4-diamine def: "An aminopyrimidine that has formula C6H10N4." [] synonym: "5,6-dimethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(N)nc(N)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=YKPZOMSDVTWDSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:126866 "Beilstein Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38619 name: pyrimidin-5-amine def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "5-pyrimidinamine" RELATED [ChEBI:] synonym: "pyrimidin-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVLAYJRLBLHIPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:107061 "Beilstein Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38618 name: pyrimidin-2-amine def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "pyrimidin-2-ylamine" RELATED [ChemIDplus:] synonym: "2-aminopyrimidine" RELATED [ChemIDplus:] synonym: "2-pyrimidinamine" RELATED [ChemIDplus:] synonym: "pyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=LJXQPZWIHJMPQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:107014 "Beilstein Registry Number" xref: ChemIDplus:109-12-6 "CAS Registry Number" xref: ChEMBL:244916 "ChEMBL COMPOUND" xref: Gmelin:101285 "Gmelin Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38616 name: pyrimidin-4-amine def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "6-aminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminopyrimidine" RELATED [ChemIDplus:] synonym: "pyrimidin-4-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyrimidineamine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=OYRRZWATULMEPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:591-54-8 "CAS Registry Number" xref: Beilstein:107026 "Beilstein Registry Number" xref: Gmelin:971812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:591-54-8 "CAS Registry Number" xref: ChEMBL:201083 "ChEMBL COMPOUND" is_a: CHEBI:38338 [Term] id: CHEBI:38604 name: pyrimidifen def: "A pyrimidinamine acaricide that has formula C20H28ClN3O2." [] synonym: "pyrimidifen" EXACT [ChemIDplus:] synonym: "5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "C20H28ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITKAIUGKVKDENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:105779-78-0 "CAS Registry Number" is_a: CHEBI:38611 is_a: CHEBI:38612 relationship: has_role CHEBI:38498 is_a: CHEBI:38338 [Term] id: CHEBI:38613 name: pyrimidinamine pesticide is_a: CHEBI:38338 is_a: CHEBI:39365 [Term] id: CHEBI:38611 name: pyrimidinamine insecticide is_a: CHEBI:38613 relationship: has_role CHEBI:24852 [Term] id: CHEBI:38614 name: flufenerim def: "A pyrimidinamine insecticide that has formula C15H14ClF4N3O." [] synonym: "5-chloro-6-(1-fluoroethyl)-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "flufenerim" EXACT [ChemIDplus:] synonym: "C15H14ClF4N3O" RELATED FORMULA [ChEBI:] synonym: "CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=GJEREQYJIQASAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:170015-32-4 "CAS Registry Number" is_a: CHEBI:38611 is_a: CHEBI:38804 is_a: CHEBI:25705 is_a: CHEBI:38338 [Term] id: CHEBI:38612 name: pyrimidinamine acaricide is_a: CHEBI:38613 is_a: CHEBI:39366 [Term] id: CHEBI:39072 name: CZC8004 def: "An aminopyrimidine that has formula C17H16FN5." [] synonym: "N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16FN5" RELATED FORMULA [ChEBI:] synonym: "NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKOHFWNBTUJMMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38338 is_a: CHEBI:37143 relationship: has_role CHEBI:37699 [Term] id: CHEBI:45924 name: trimethoprim alt_id: CHEBI:45921 alt_id: CHEBI:9731 def: "An antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge." [] synonym: "TRIMETHOPRIM" EXACT [PDBeChem:] synonym: "Trimpex" RELATED [ChemIDplus:] synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" RELATED [NIST Chemistry WebBook:] synonym: "Trimethoprim" EXACT [KEGG COMPOUND:] synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Proloprim" RELATED [ChemIDplus:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:101216 "ChEMBL COMPOUND" xref: Wikipedia:Trimethoprim "Wikipedia" xref: CiteXplore:8911701 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: PDBeChem:TOP "PDBeChem" xref: Gmelin:808843 "Gmelin Registry Number" xref: KEGG DRUG:D00145 "KEGG DRUG" xref: ChemIDplus:738-70-5 "CAS Registry Number" xref: NIST Chemistry WebBook:738-70-5 "CAS Registry Number" xref: Beilstein:625127 "Beilstein Registry Number" xref: KEGG COMPOUND:C01965 "KEGG COMPOUND" xref: KEGG COMPOUND:738-70-5 "CAS Registry Number" relationship: has_role CHEBI:33282 is_a: CHEBI:38338 [Term] id: CHEBI:58969 name: 6-hydroxytrimethoprim def: "A derivative of trimethoprim carrying a 6-hydroxy substituent." [] synonym: "6-hydroxy trimethoprim" RELATED [ChEBI:] synonym: "2,6-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy TMP" RELATED [ChEBI:] synonym: "C14H18N4O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=FYJKTYLNKCUCLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3377143 "PubMed citation" xref: Beilstein:762092 "Beilstein Registry Number" is_a: CHEBI:38338 is_a: CHEBI:38340 relationship: has_functional_parent CHEBI:45924 [Term] id: CHEBI:351351 name: 6-chlorotrimethoprim def: "A derivative of trimethoprim carrying a 6-chloro substituent." [] synonym: "6-chloro-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-TMP" RELATED [ChEBI:] synonym: "6-chloro trimethoprim" RELATED [ChEBI:] synonym: "C14H17ClN4O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=HGDSWAFBFCKSIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3377143 "PubMed citation" xref: Beilstein:762093 "Beilstein Registry Number" is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:45924 is_a: CHEBI:36683 [Term] id: CHEBI:39946 name: (2R)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:47405 name: (2R)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:42434 name: (2R)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:47282 name: (2R)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:39970 name: (2S)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47406 name: (2S)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:42543 name: (2S)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47281 name: (2S)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:46232 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:46969 [Term] id: CHEBI:40044 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:46969 [Term] id: CHEBI:42997 name: (2S)-1-(dimethylamino)-3-(4-\{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino\}phenoxy)propan-2-ol is_a: CHEBI:46908 is_a: CHEBI:38338 [Term] id: CHEBI:41898 name: 2,5-diaminopyrimidine-4,6-diol is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:46546 name: 2,5-dimethylpyrimidin-4-amine alt_id: CHEBI:45130 alt_id: CHEBI:46544 is_a: CHEBI:38338 [Term] id: CHEBI:47187 name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol is_a: CHEBI:38340 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:41525 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47321 name: 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38338 [Term] id: CHEBI:43206 name: (4-amino-2-methylpyrimidin-5-yl)methanol is_a: CHEBI:38338 [Term] id: CHEBI:47196 name: 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:38338 [Term] id: CHEBI:47290 name: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:47343 name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:44549 name: 4-amino-5-aminomethyl-2-methylpyrimidine def: "An aminopyrimidine ccompound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively." [] synonym: "4-Amino-2-methylpyrimidine-5-methylamine" RELATED [ChemIDplus:] synonym: "2-Methyl-4-amino-5-aminomethylpyrimidine" RELATED [ChemIDplus:] synonym: "5-(aminomethyl)-2-methylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(CN)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:126861 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: PDBeChem:NSP "PDBeChem" xref: ChemIDplus:95-02-3 "CAS Registry Number" xref: Gmelin:675545 "Gmelin Registry Number" is_a: CHEBI:38338 relationship: is_conjugate_base_of CHEBI:63416 [Term] id: CHEBI:47129 name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine is_a: CHEBI:36683 is_a: CHEBI:38338 [Term] id: CHEBI:40309 name: 5-\{4-[(3,5-difluorobenzyl)amino]phenyl\}-6-ethylpyrimidine-2,4-diamine is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:46451 name: 5-\{[ethyl(methyl)amino]methyl\}-2-methylpyrimidin-4-amine is_a: CHEBI:38338 [Term] id: CHEBI:40199 name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:46969 is_a: CHEBI:38338 [Term] id: CHEBI:47624 name: 6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl\}pyrimidin-4-amine is_a: CHEBI:38197 is_a: CHEBI:36683 is_a: CHEBI:38338 [Term] id: CHEBI:43748 name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:40194 name: 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N(4)-(2-phenylethyl)pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:39742 name: 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine is_a: CHEBI:48513 is_a: CHEBI:38338 [Term] id: CHEBI:41670 name: 6-ethyl-5-phenylpyrimidine-2,4-diamine is_a: CHEBI:38338 [Term] id: CHEBI:43760 name: 7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:46311 name: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide def: "A carboxamidine that has formula C15H13N5." [] synonym: "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" EXACT [PDBeChem:] synonym: "C15H13N5" RELATED FORMULA [PDBeChem:] synonym: "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=GRQLDCHTDNYVQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:270203 "ChEMBL COMPOUND" xref: PDBeChem:UI2 "PDBeChem" is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:38338 [Term] id: CHEBI:41498 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:47169 name: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:26961 [Term] id: CHEBI:41546 name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:39857 name: 2,4,6-triaminopyrimidine def: "Compound comprising a pyrimidine core with amino substituents at positions 2, 4 and 6." [] synonym: "Pyrimidine-2,4,6-triyltriamine" RELATED [ChemIDplus:] synonym: "2,4,6-Pyrimidinetriamine" RELATED [ChemIDplus:] synonym: "pyrimidine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N5" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JTTIOYHBNXDJOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1004-38-2 "CAS Registry Number" xref: Beilstein:118448 "Beilstein Registry Number" xref: Gmelin:405732 "Gmelin Registry Number" xref: PDBeChem:3AY "PDBeChem" xref: CiteXplore:8911701 "PubMed citation" xref: ChEMBL:677405 "ChEMBL COMPOUND" is_a: CHEBI:38338 [Term] id: CHEBI:43745 name: pyrimidine-2,4-diamine is_a: CHEBI:38338 [Term] id: CHEBI:41499 name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:35716 is_a: CHEBI:38338 [Term] id: CHEBI:123115 name: diaveridine def: "A diaminopyrimidine and folic acid antagonist, used as a synergist with sulfonamides against the parasitic Eimeria species." [] synonym: "diaveridine" RELATED INN [ChemIDplus:] synonym: "2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine" RELATED [ChemIDplus:] synonym: "5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Diaveridin" RELATED [ChemIDplus:] synonym: "diaveridina" RELATED INN [ChemIDplus:] synonym: "5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine" RELATED [ChEMBL:] synonym: "2,4-Diamino-5-veratrylpyrimidine" RELATED [ChemIDplus:] synonym: "5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine" RELATED [ChemIDplus:] synonym: "diaveridinum" RELATED INN [ChemIDplus:] synonym: "C13H16N4O2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(Cc2cnc(N)nc2N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=LDBTVAXGKYIFHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4982548 "PubMed citation" xref: CiteXplore:3377143 "PubMed citation" xref: ChemIDplus:5355-16-8 "CAS Registry Number" xref: Patent:US2624732 "Patent" xref: CiteXplore:8911701 "PubMed citation" xref: KEGG DRUG:D03771 "KEGG DRUG" xref: KEGG DRUG:5355-16-8 "CAS Registry Number" xref: Beilstein:0258464 "Beilstein Registry Number" xref: Patent:US3341541 "Patent" is_a: CHEBI:38338 relationship: has_role CHEBI:35442 [Term] id: CHEBI:58959 name: 2-amino-4-hydroxy-6-methylpyrimidine def: "A pyrimidine compound having anino-, hydroxy- and methyl substituents at positions 2, 4 and 6 respectively." [] synonym: "2-amino-6-methylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWXIPEYKZKIAKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3377143 "PubMed citation" xref: Beilstein:606739 "Beilstein Registry Number" is_a: CHEBI:38340 is_a: CHEBI:38338 relationship: is_tautomer_of CHEBI:499903 [Term] id: CHEBI:58960 name: 2-amino-4-chloro-6-methylpyrimidine def: "A pyrimidine compound having anino-, chloro- and methyl substituents at positions 2, 4 and 6 respectively." [] synonym: "4-Chloro-6-methylpyrimidin-2-ylamine" RELATED [ChemIDplus:] synonym: "4-Chloro-6-methyl-2-pyrimidinamine" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-6-methylpyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6ClN3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(Cl)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTGVVKPLWFPPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5600-21-5 "CAS Registry Number" xref: Beilstein:114297 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5600-21-5 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: Gmelin:2412413 "Gmelin Registry Number" xref: ChEMBL:1204637 "ChEMBL COMPOUND" is_a: CHEBI:38338 [Term] id: CHEBI:8673 name: pyrimethamine def: "A folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis." [] synonym: "pirimetamina" RELATED INN [ChemIDplus:] synonym: "Primethamine" RELATED [DrugBank:] synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine" RELATED [ChemIDplus:] synonym: "2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "pyrimethamine" RELATED INN [ChemIDplus:] synonym: "2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "pyrimethaminum" RELATED INN [ChemIDplus:] synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine" RELATED [ChemIDplus:] synonym: "Ethylpyrimidine" RELATED [ChemIDplus:] synonym: "Chloridine" RELATED [DrugBank:] synonym: "Chloridyn" RELATED [DrugBank:] synonym: "Diaminopyritamin" RELATED [ChemIDplus:] synonym: "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "CD" RELATED [DrugBank:] synonym: "C12H13ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:58-14-0 "CAS Registry Number" xref: KEGG COMPOUND:58-14-0 "CAS Registry Number" xref: ChemIDplus:58-14-0 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: KEGG COMPOUND:C07391 "KEGG COMPOUND" xref: ChEMBL:102080 "ChEMBL COMPOUND" xref: Beilstein:219864 "Beilstein Registry Number" xref: KEGG DRUG:D00488 "KEGG DRUG" xref: DrugBank:DB00205 "DrugBank" xref: Wikipedia:Pyrimethamine "Wikipedia" is_a: CHEBI:38338 relationship: has_role CHEBI:38068 [Term] id: CHEBI:38340 name: hydroxypyrimidine synonym: "hydroxypyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 [Term] id: CHEBI:38629 name: 2-isopropyl-6-methylpyrimidin-4-ol def: "A hydroxypyrimidine that has formula C8H12N2O." [] synonym: "6-methyl-2-(propan-2-yl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methyl-2-(1-methylethyl)pyrimidin-4-ol" RELATED [IUPAC:] synonym: "C8H12N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nc(C)cc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:742884 "Beilstein Registry Number" is_a: CHEBI:38340 [Term] id: CHEBI:38952 name: 2-tert-butylpyrimidin-5-ol def: "A hydroxypyrimidine that has formula C8H12N2O." [] synonym: "2-(1,1-dimethylethyl)-5-pyrimidinol" RELATED [ChemIDplus:] synonym: "C8H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)c1ncc(O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JARZKOYAUVCWCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85929-96-0 "CAS Registry Number" xref: Beilstein:3539073 "Beilstein Registry Number" is_a: CHEBI:38340 [Term] id: CHEBI:53577 name: pyrimidin-2-ol def: "Pyrimidine substituted at C-2 by a hydroxy group." [] synonym: "2-hydroxypyrimidine" RELATED [ChEBI:] synonym: "pyrimidin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N2O" RELATED FORMULA [ChEBI:] synonym: "Oc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=VTGOHKSTWXHQJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1162487 "ChEMBL COMPOUND" xref: CiteXplore:3654008 "PubMed citation" xref: ChemIDplus:55949-38-7 "CAS Registry Number" is_a: CHEBI:38340 [Term] id: CHEBI:38591 name: fluacrypyrim def: "An organofluorine acaricide that has formula C20H21F3N2O5." [] synonym: "fluacrypyrim" EXACT [ChemIDplus:] synonym: "methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" RELATED [IUPAC:] synonym: "C20H21F3N2O5" RELATED FORMULA [ChEBI:] synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=MXWAGQASUDSFBG-RVDMUPIBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:229977-93-9 "CAS Registry Number" relationship: has_role CHEBI:38499 is_a: CHEBI:39447 is_a: CHEBI:38806 [Term] id: CHEBI:2630 name: hydramethylnon def: "A hydrazone that has formula C25H24F6N4." [] synonym: "Amdro" RELATED [KEGG COMPOUND:] synonym: "Combat" RELATED [ChemIDplus:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" RELATED [ChemIDplus:] synonym: "Maxforce" RELATED [ChEBI:] synonym: "Hydramethylnon" EXACT [KEGG COMPOUND:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" RELATED [ChemIDplus:] synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H24F6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVNEKKDSLOHHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10994 "KEGG COMPOUND" xref: KEGG COMPOUND:67485-29-4 "CAS Registry Number" xref: ChemIDplus:6015162 "Beilstein Registry Number" xref: ChemIDplus:67485-29-4 "CAS Registry Number" relationship: has_role CHEBI:38499 is_a: CHEBI:38532 is_a: CHEBI:39447 is_a: CHEBI:37143 [Term] id: CHEBI:38531 name: (E,E)-hydramethylnon def: "A hydramethylnon that has formula C25H24F6N4." [] synonym: "(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one (5,5-dimethyltetrahydro-2(1H)-pyrimidinylidene)hydrazone" RELATED [NIST Chemistry WebBook:] synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one [(2E)-3-[4-(trifluoromethyl)phenyl]-1-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene]hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H24F6N4" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CNC(NC1)=NN=C(\\C=C\\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVNEKKDSLOHHK-FNCQTZNRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:543152 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:67485-29-4 "CAS Registry Number" xref: Beilstein:9095665 "Beilstein Registry Number" is_a: CHEBI:2630 [Term] id: CHEBI:37921 name: pyridazines is_a: CHEBI:38313 [Term] id: CHEBI:26414 name: pyridazinone synonym: "pyridazinones" RELATED [ChEBI:] is_a: CHEBI:37921 [Term] id: CHEBI:38626 name: pyridaben def: "A pyridazinone that has formula C19H25ClN2OS." [] synonym: "4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone" RELATED [ChemIDplus:] synonym: "2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sanmite" RELATED [ChemIDplus:] synonym: "pyridaben" EXACT [ChemIDplus:] synonym: "C19H25ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DWFZBUWUXWZWKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7933972 "Beilstein Registry Number" xref: ChEMBL:479514 "ChEMBL COMPOUND" xref: ChemIDplus:96489-71-3 "CAS Registry Number" is_a: CHEBI:26414 relationship: has_role CHEBI:38498 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:46548 name: zardaverine def: "A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4." [] synonym: "zardaverina" RELATED INN [ChemIDplus:] synonym: "zardaverinum" RELATED INN [ChemIDplus:] synonym: "6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinone" RELATED [ChemIDplus:] synonym: "6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE" RELATED [PDBeChem:] synonym: "zardaverine" RELATED INN [ChemIDplus:] synonym: "C12H10F2N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1" RELATED SMILES [ChEBI:] xref: CiteXplore:1787170 "PubMed citation" xref: CiteXplore:1426207 "PubMed citation" xref: CiteXplore:8381357 "PubMed citation" xref: CiteXplore:1648920 "PubMed citation" xref: CiteXplore:8392340 "PubMed citation" xref: CiteXplore:7684572 "PubMed citation" xref: PDBeChem:ZAR "PDBeChem" xref: CiteXplore:7644776 "PubMed citation" xref: CiteXplore:8035322 "PubMed citation" xref: CiteXplore:1665311 "PubMed citation" xref: CiteXplore:12952271 "PubMed citation" xref: CiteXplore:12387865 "PubMed citation" xref: ChemIDplus:101975-10-4 "CAS Registry Number" xref: CiteXplore:1700309 "PubMed citation" xref: CiteXplore:1723951 "PubMed citation" xref: CiteXplore:7925141 "PubMed citation" xref: CiteXplore:8369979 "PubMed citation" is_a: CHEBI:37143 is_a: CHEBI:26414 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35523 [Term] id: CHEBI:40218 name: (5R)-6-(4-\{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino\}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one is_a: CHEBI:37142 is_a: CHEBI:26414 [Term] id: CHEBI:32003 name: pimobendan def: "A pyridazinone that has formula C19H18N4O2." [] synonym: "pimobendan" RELATED INN [KEGG DRUG:] synonym: "pimobendanum" RELATED INN [ChemIDplus:] synonym: "6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "pimobendane" RELATED INN [ChemIDplus:] synonym: "Acardi" RELATED BRAND_NAME [KEGG DRUG:] synonym: "dl-Pimobendan" RELATED [ChemIDplus:] synonym: "C19H18N4O2" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLBJJMFZWDBELO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4361563 "Patent" xref: KEGG DRUG:D01133 "KEGG DRUG" xref: ChEMBL:131939 "ChEMBL COMPOUND" xref: Beilstein:4207330 "Beilstein Registry Number" xref: ChemIDplus:74150-27-9 "CAS Registry Number" xref: Patent:DE2837161 "Patent" relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35620 is_a: CHEBI:26414 is_a: CHEBI:22715 relationship: has_role CHEBI:50218 [Term] id: CHEBI:50842 name: norflurazon def: "A pyridazinone that has formula C12H9ClF3N3O." [] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:] synonym: "Solicam" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zorial" RELATED BRAND_NAME [ChemIDplus:] synonym: "SAN 9789" RELATED [ChemIDplus:] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:] synonym: "C12H9ClF3N3O" RELATED FORMULA [ChEBI:] synonym: "CNc1cnn(-c2cccc(c2)C(F)(F)F)c(=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVGOPFQZYCNLDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:757115 "Beilstein Registry Number" xref: Patent:US3644355 "Patent" xref: NIST Chemistry WebBook:27314-13-2 "CAS Registry Number" xref: Patent:BE712832 "Patent" xref: ChEMBL:1321765 "ChEMBL COMPOUND" xref: ChemIDplus:27314-13-2 "CAS Registry Number" is_a: CHEBI:26414 [Term] id: CHEBI:38886 name: 1-phenyl-1,6-dihydropyridazine def: "A pyridazine that has formula C10H10O2." [] synonym: "1-phenyl-1,6-dihydropyridazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=NN1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUKIGZSYYBJVGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:509800 "Beilstein Registry Number" is_a: CHEBI:37921 [Term] id: CHEBI:43659 name: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine is_a: CHEBI:37921 is_a: CHEBI:46848 [Term] id: CHEBI:47144 name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one is_a: CHEBI:38830 is_a: CHEBI:36683 is_a: CHEBI:37921 is_a: CHEBI:35850 [Term] id: CHEBI:47071 name: 2-(3-\{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino\}propyl)-1H-isoindole-1,3(2H)-dione is_a: CHEBI:37921 is_a: CHEBI:24897 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:40997 name: azafagomine is_a: CHEBI:37921 [Term] id: CHEBI:38314 name: pyrazines is_a: CHEBI:38313 [Term] id: CHEBI:34467 name: 6-chloro-3,5-diaminopyrazine-3-carboxamide is_a: CHEBI:38314 is_a: CHEBI:36683 [Term] id: CHEBI:45113 name: 2-isobutyl-3-methoxypyrazine is_a: CHEBI:38314 [Term] id: CHEBI:43452 name: 2-isopropyl-3-methoxypyrazine is_a: CHEBI:38314 [Term] id: CHEBI:24129 name: furans def: "Compounds containing at least one furan ring." [] synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:17448 name: methanofuran alt_id: CHEBI:25226 alt_id: CHEBI:14587 alt_id: CHEBI:6815 def: "A furan that has formula C34H44N4O15." [] synonym: "L-Glutamine, N-(2-(4-((5-(aminomethyl)-3-furanyl)methoxy)phenyl)ethyl)-N2-(N-(4,5,7-tricarboxy-1-oxoheptyl)-L-gamma-glutamyl)-" RELATED [ChemIDplus:] synonym: "4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan" RELATED [IUBMB:] synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon dioxide reduction factor" RELATED [ChemIDplus:] synonym: "Cdr factor" RELATED [ChemIDplus:] synonym: "Methanofuran" EXACT [KEGG COMPOUND:] synonym: "C34H44N4O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRUWFDORAQSRC-QYOOZWMWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C00862 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58151 is_a: CHEBI:24129 [Term] id: CHEBI:27407 name: kinetin alt_id: CHEBI:10584 alt_id: CHEBI:24987 is_a: CHEBI:24129 is_a: CHEBI:20706 [Term] id: CHEBI:34890 name: 2-nitrofuran def: "A furan that has formula C4H3NO3." [] synonym: "2-nitrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Nitrofuran" RELATED [ChemIDplus:] synonym: "C4H3NO3" RELATED FORMULA [ChEBI:] synonym: "C4H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUBFWTUFPGFHOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14414 "KEGG COMPOUND" xref: KEGG COMPOUND:609-39-2 "CAS Registry Number" xref: ChemIDplus:609-39-2 "CAS Registry Number" xref: Beilstein:112523 "Beilstein Registry Number" is_a: CHEBI:24129 is_a: CHEBI:35716 [Term] id: CHEBI:40652 name: 4,4'-furan-2,4-diyldibenzenecarboximidamide is_a: CHEBI:24129 is_a: CHEBI:35359 [Term] id: CHEBI:41071 name: 2,5-bis(4-amidinophenyl)furan is_a: CHEBI:35359 is_a: CHEBI:24129 [Term] id: CHEBI:47552 name: 2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide is_a: CHEBI:35359 is_a: CHEBI:24129 is_a: CHEBI:22715 [Term] id: CHEBI:47714 name: N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl\}-2-methylfuran-3-carbothioamide is_a: CHEBI:24129 is_a: CHEBI:47956 is_a: CHEBI:36683 [Term] id: CHEBI:50458 name: diphenylfurans is_a: CHEBI:36820 is_a: CHEBI:24129 [Term] id: CHEBI:50457 name: diphenylfuran is_a: CHEBI:50458 [Term] id: CHEBI:50459 name: 2,5-diphenylfuran def: "A diphenylfuran that has formula C16H12O." [] synonym: "2,5-diphenylfuran" EXACT IUPAC_NAME [IUPAC:] synonym: "PPF" RELATED [NIST Chemistry WebBook:] synonym: "C16H12O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc(o1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUPDHIIPAKIKAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:955-83-9 "CAS Registry Number" xref: Beilstein:146933 "Beilstein Registry Number" xref: NIST Chemistry WebBook:955-83-9 "CAS Registry Number" xref: ChEMBL:281844 "ChEMBL COMPOUND" is_a: CHEBI:50457 [Term] id: CHEBI:41802 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 [Term] id: CHEBI:41840 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine) is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 [Term] id: CHEBI:41728 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine) is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 [Term] id: CHEBI:40169 name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine] is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 [Term] id: CHEBI:41795 name: (R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine) relationship: has_parent_hydride CHEBI:50459 is_a: CHEBI:50460 [Term] id: CHEBI:41274 name: 2,5-bis\{[4-(N-ethylamidino)]phenyl\}furan def: "A substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings." [] synonym: "2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN" RELATED [PDBeChem:] synonym: "4,4'-furan-2,5-diylbis(N'-ethylbenzenecarboximidamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24N4O" RELATED FORMULA [ChEBI:] synonym: "CC\\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\\N)=N\\CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=UDRBFQQQLONWPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:131110 "ChEMBL COMPOUND" is_a: CHEBI:35359 is_a: CHEBI:50460 relationship: has_parent_hydride CHEBI:50459 [Term] id: CHEBI:50461 name: 2,4-diphenylfuran def: "A diphenylfuran that has formula C16H12O." [] synonym: "2,4-diphenylfuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1coc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQJDIUAEJBVXMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8110 "Beilstein Registry Number" is_a: CHEBI:50457 [Term] id: CHEBI:40637 name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] relationship: has_parent_hydride CHEBI:50461 is_a: CHEBI:50460 [Term] id: CHEBI:39622 name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine) relationship: has_parent_hydride CHEBI:50461 is_a: CHEBI:50460 [Term] id: CHEBI:50460 name: substituted diphenylfuran is_a: CHEBI:50458 [Term] id: CHEBI:8776 name: ranitidine def: "A furan that has formula C13H22N4O3S." [] synonym: "ranitidine" RELATED INN [ChemIDplus:] synonym: "ranitidinum" RELATED INN [ChemIDplus:] synonym: "ranitidina" RELATED INN [ChemIDplus:] synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H22N4O3S" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00863 "DrugBank" xref: ChEMBL:110685 "ChEMBL COMPOUND" xref: ChemIDplus:66357-35-5 "CAS Registry Number" xref: Patent:FR2384765 "Patent" xref: Beilstein:4327819 "Beilstein Registry Number" xref: Patent:US4128658 "Patent" xref: KEGG DRUG:D00422 "KEGG DRUG" xref: Wikipedia:Ranitidine "Wikipedia" relationship: has_role CHEBI:49201 relationship: has_role CHEBI:37961 is_a: CHEBI:24129 [Term] id: CHEBI:8364 name: prazosin def: "A piperazine that has formula C19H21N5O4." [] synonym: "prazosinum" RELATED INN [WHO MedNet:] synonym: "prazosine" RELATED INN [WHO MedNet:] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine" RELATED [ChemIDplus:] synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline" RELATED [ChemIDplus:] synonym: "prazosin" RELATED INN [WHO MedNet:] synonym: "prazosina" RELATED INN [WHO MedNet:] synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB1156973 "Patent" xref: ChemIDplus:19216-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C07368 "KEGG COMPOUND" xref: DrugBank:DB00457 "DrugBank" xref: Patent:US3511836 "Patent" xref: Patent:NL7206067 "Patent" xref: Beilstein:768345 "Beilstein Registry Number" xref: Wikipedia:Prazosin "Wikipedia" xref: ChEMBL:100097 "ChEMBL COMPOUND" is_a: CHEBI:26144 is_a: CHEBI:38530 is_a: CHEBI:24129 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37890 [Term] id: CHEBI:51659 name: dihydrofuran def: "Compounds containing a mono-unsaturated furan ring skeleton." [] synonym: "dihydrofurans" RELATED [ChEBI:] is_a: CHEBI:24129 [Term] id: CHEBI:51662 name: 2,3-dihydrofuran def: "A dihydrofuran that has formula C4H6O." [] synonym: "2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydrofuran" RELATED [ChemIDplus:] synonym: "C4H6O" RELATED FORMULA [ChemIDplus:] synonym: "C1CC=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103168 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1191-99-7 "CAS Registry Number" xref: ChemIDplus:1191-99-7 "CAS Registry Number" is_a: CHEBI:51659 [Term] id: CHEBI:51677 name: 5-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "2-Methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "2,3-Dihydro-5-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydrosylvan" RELATED [NIST Chemistry WebBook:] synonym: "4,5-Dihydro-2-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGCWDXXJMUHZHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103487 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1487-15-6 "CAS Registry Number" xref: ChemIDplus:1487-15-6 "CAS Registry Number" is_a: CHEBI:51659 [Term] id: CHEBI:51678 name: 4-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "3-methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydro-4-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O" RELATED FORMULA [ChEBI:] synonym: "CC1=COCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWGYRFWKBWPRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34314-83-5 "CAS Registry Number" xref: Beilstein:1304621 "Beilstein Registry Number" xref: NIST Chemistry WebBook:34314-83-5 "CAS Registry Number" is_a: CHEBI:51659 [Term] id: CHEBI:51679 name: 3-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "2,3-dihydro-3-methylfuran" RELATED [ChEBI:] synonym: "3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC1COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXIOXNPORODGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1708-27-6 "CAS Registry Number" xref: Beilstein:104580 "Beilstein Registry Number" is_a: CHEBI:51659 [Term] id: CHEBI:51680 name: (S)-3-methyl-2,3-dihydrofuran def: "A 3-methyl-2,3-dihydrofuran that has formula C5H8O." [] synonym: "(S)-2,3-dihydro-3-methylfuran" RELATED [ChEBI:] synonym: "(3S)-3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXIOXNPORODGG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1304880 "Beilstein Registry Number" is_a: CHEBI:51679 [Term] id: CHEBI:5195 name: furazolidone def: "An oxazolidine compound having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." [] synonym: "Nitrofurazolidone" RELATED [DrugBank:] synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [ChemIDplus:] synonym: "3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone" RELATED [ChemIDplus:] synonym: "3-(5'-Nitrofurfuralamino)-2-oxazolidone" RELATED [ChemIDplus:] synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:] synonym: "Furazolidona" RELATED INN [ChemIDplus:] synonym: "Furazolidone" EXACT [KEGG COMPOUND:] synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [NIST Chemistry WebBook:] synonym: "3-[(5-Nitrofurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:] synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone" RELATED [ChemIDplus:] synonym: "Nitrofurazolidonum" RELATED [DrugBank:] synonym: "Furazolidonum" RELATED INN [ChemIDplus:] synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Furoxone" RELATED [KEGG DRUG:] synonym: "5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine" RELATED [NIST Chemistry WebBook:] synonym: "N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone" RELATED [ChemIDplus:] synonym: "C8H7N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc(\\C=N\\N2CCOC2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00830 "KEGG DRUG" xref: DrugBank:67-45-8 "CAS Registry Number" xref: NIST Chemistry WebBook:67-45-8 "CAS Registry Number" xref: KEGG COMPOUND:67-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C07999 "KEGG COMPOUND" xref: Wikipedia:Furazolidone "Wikipedia" xref: KEGG DRUG:67-45-8 "CAS Registry Number" xref: Beilstein:384794 "Beilstein Registry Number" xref: ChemIDplus:67-45-8 "CAS Registry Number" xref: DrugBank:DB00614 "DrugBank" xref: ChEMBL:251310 "ChEMBL COMPOUND" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:38329 relationship: has_role CHEBI:38623 relationship: has_role CHEBI:50685 relationship: has_role CHEBI:35441 [Term] id: CHEBI:412516 name: 5-hydroxymethylfurfural alt_id: CHEBI:2077 alt_id: CHEBI:42598 def: "A furan having formyl and hydroxymethyl substituents at the 2- and 5-positions respectively. The causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo." [] synonym: "HMF" RELATED [KEGG COMPOUND:] synonym: "5-(Hydroxymethyl)furfurole" RELATED [NIST Chemistry WebBook:] synonym: "5-(Hydroxymethyl)-2-furfural" RELATED [ChemIDplus:] synonym: "Hydroxymethylfurfurole" RELATED [ChemIDplus:] synonym: "5-Hydroxymethylfurfuraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "5-Hydroxymethyl-2-furfural" RELATED [NIST Chemistry WebBook:] synonym: "Hydroxymethylfurfural" RELATED [ChemIDplus:] synonym: "Hydroxymethylfurfuraldehyde" RELATED [ChemIDplus:] synonym: "Hydroxymethylfurfuralaldehyde" RELATED [ChemIDplus:] synonym: "5-Hydroxymethylfuraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "5-(Hydroxymethyl)-2-furfuraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "5-(Hydroxymethyl)-2-furfuraldehyde" RELATED [ChemIDplus:] synonym: "5-(hydroxymethyl)-2-furaldehyde" RELATED [IUPAC:] synonym: "5-Hydroxymethyl-2-furaldehyde" RELATED [KEGG COMPOUND:] synonym: "5-(Hydroxymethyl)-2-furancarboxaldehyde" RELATED [ChemIDplus:] synonym: "2-Hydroxymethyl-5-furfural" RELATED [ChemIDplus:] synonym: "5-(Hydroxymethyl)furan-2-aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "5-(hydroxymethyl)furan-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxymethyl-2-formylfuran" RELATED [ChemIDplus:] synonym: "5-Oxymethylfurfurole" RELATED [ChemIDplus:] synonym: "5-(Hydroxymethyl)furfural" RELATED [ChemIDplus:] synonym: "5-(Hydroxymethyl)-2-furancarbonal" RELATED [ChemIDplus:] synonym: "5-Hydroxymethylfuran-2-aldehyde" RELATED [ChemIDplus:] synonym: "5-Hydroxymethyl-2-furancarbaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C6H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(CO)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:GB600871 "Patent" xref: CiteXplore:2917974 "PubMed citation" xref: NIST Chemistry WebBook:67-47-0 "CAS Registry Number" xref: Patent:US2994645 "Patent" xref: CiteXplore:1556177 "PubMed citation" xref: Gmelin:278693 "Gmelin Registry Number" xref: ChemIDplus:67-47-0 "CAS Registry Number" xref: Patent:US2929823 "Patent" xref: KEGG COMPOUND:C11101 "KEGG COMPOUND" xref: Beilstein:110889 "Beilstein Registry Number" xref: Patent:US3066150 "Patent" xref: Patent:GB591858 "Patent" xref: Patent:US3071599 "Patent" xref: PDBeChem:FUX "PDBeChem" is_a: CHEBI:24129 [Term] id: CHEBI:61390 name: afatinib def: "A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position." [] synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "BIBW 2992" RELATED [ChEBI:] synonym: "C24H25ClFN5O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:850140-72-6 "CAS Registry Number" xref: Reaxys:11746023 "Reaxys Registry Number" xref: ChEMBL:750126 "ChEMBL COMPOUND" is_a: CHEBI:38530 is_a: CHEBI:24129 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 [Term] id: CHEBI:38326 name: thiazine synonym: "thiazines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:25693 [Term] id: CHEBI:46974 name: 1,2-thiazine synonym: "1,2-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 [Term] id: CHEBI:46975 name: 1,3-thiazine synonym: "1,3-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 [Term] id: CHEBI:46976 name: 1,4-thiazine synonym: "1,4-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 [Term] id: CHEBI:38329 name: oxazolidines is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:42444 name: (5S)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione is_a: CHEBI:38329 is_a: CHEBI:37143 [Term] id: CHEBI:40009 name: cycloserine def: "An organonitrogen heterocyclic antibiotic that has formula C3H6N2O2." [] synonym: "(+)-4-Amino-3-isoxazolidinone" RELATED [ChemIDplus:] synonym: "alpha-Cycloserine" RELATED [NIST Chemistry WebBook:] synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" RELATED [PDBeChem:] synonym: "D-Cycloserine" RELATED [ChemIDplus:] synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1CONC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68-41-7 "CAS Registry Number" xref: Wikipedia:Cycloserine "Wikipedia" xref: Beilstein:80798 "Beilstein Registry Number" xref: ChEMBL:143740 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK14000007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:68-41-7 "CAS Registry Number" xref: PDBeChem:4AX "PDBeChem" is_a: CHEBI:38329 is_a: CHEBI:25807 is_a: CHEBI:25558 relationship: has_role CHEBI:33231 [Term] id: CHEBI:39997 name: 3-methyl-1,3-oxazolidin-2-one is_a: CHEBI:38329 [Term] id: CHEBI:44626 name: 3-prop-2-yn-1-yl-1,3-oxazolidin-2-one is_a: CHEBI:38329 [Term] id: CHEBI:48641 name: 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one def: "A substituted 2-nitroanisole that has formula C10H10N2O5." [] synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidine-2-one" RELATED [Patent:] synonym: "C10H10N2O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGTSNDUVTGWBIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:38329 is_a: CHEBI:48727 [Term] id: CHEBI:55374 name: oxazolidinone def: "An oxazolidine containing one or more oxo groups." [] synonym: "oxazolidinones" RELATED [ChEBI:] is_a: CHEBI:38329 [Term] id: CHEBI:55375 name: isoxazolidinone def: "An oxazolidinone in which the N and O atoms are adjacent." [] synonym: "isoxazolidinones" RELATED [ChEBI:] is_a: CHEBI:55374 [Term] id: CHEBI:59340 name: famoxadone def: "1,3-Oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substitued by methyl and 4-phenoxyphenyl groups. A fungicide, it is highly against spore germination and mycelial growth of sensitive fungi, and is used in agriculture for the control of various fungal diseases." [] synonym: "5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [ChEBI:] synonym: "(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [IUPAC:] synonym: "C22H18N2O4" RELATED FORMULA [ChEBI:] synonym: "CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCSBWNGDMYFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4957933 "Patent" xref: Beilstein:8433245 "Beilstein Registry Number" xref: ChemIDplus:131807-57-3 "CAS Registry Number" xref: ChEMBL:1267221 "ChEMBL COMPOUND" is_a: CHEBI:55374 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33286 [Term] id: CHEBI:106738 name: (S)-famoxadone alt_id: CHEBI:42515 def: "The (active) (S)-enantiomer of famoxadone." [] synonym: "(S)-5-Methyl-5-(4-phenoxy-phenyl)-3-phenylamino-oxazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "(5S)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [ChEBI:] synonym: "(S)-(-)-famoxadone" RELATED [ChEBI:] synonym: "(-)-famoxadone" RELATED [ChEBI:] synonym: "(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" RELATED [PDBeChem:] synonym: "C22H18N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCSBWNGDMYFCW-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:10843216 "PubMed citation" xref: Beilstein:8433247 "Beilstein Registry Number" xref: PDBeChem:FMX "PDBeChem" is_a: CHEBI:59340 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33286 [Term] id: CHEBI:26912 name: oxolanes def: "Any oxacycle having an oxolane (tetrahydrofuran) skeleton." [] is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:47016 name: tetrahydrofuranone def: "Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring." [] synonym: "tetrahydrofuranones" RELATED [ChEBI:] xref: CiteXplore:6047194 "PubMed citation" is_a: CHEBI:26912 [Term] id: CHEBI:47022 name: tetrahydrofurandione synonym: "tetrahydrofurandiones" RELATED [ChEBI:] is_a: CHEBI:47016 [Term] id: CHEBI:47017 name: tetrahydrofuranol synonym: "tetrahydrofuranols" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:47018 name: monohydroxytetrahydrofuran synonym: "monohydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 [Term] id: CHEBI:19662 name: 2-hydroxytetrahydrofuran def: "A monohydroxytetrahydrofuran that has formula C4H8O2." [] synonym: "Tetrahydro-2-furanol" RELATED [ChemIDplus:] synonym: "tetrahydrofuran-2-ol" RELATED [ChEBI:] synonym: "oxolan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2" RELATED FORMULA [ChemIDplus:] synonym: "OC1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNODDICFTDYODH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5371-52-8 "CAS Registry Number" xref: ChEBI:c0024 "UM-BBD compID" xref: Beilstein:102535 "Beilstein Registry Number" is_a: CHEBI:47018 [Term] id: CHEBI:18274 name: 2'-deoxyribonucleoside alt_id: CHEBI:1083 alt_id: CHEBI:19560 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:11568 alt_id: CHEBI:4421 alt_id: CHEBI:19259 synonym: "2'-deoxyribonucleosides" RELATED [ChEBI:] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG COMPOUND:] synonym: "2'-deoxynucleoside" RELATED [UniProt:] synonym: "Deoxynucleoside" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxynucleoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03216 "KEGG COMPOUND" xref: KEGG COMPOUND:C02269 "KEGG COMPOUND" is_a: CHEBI:47018 is_a: CHEBI:23636 [Term] id: CHEBI:50131 name: 5-aza-2'-deoxycytidine def: "A 2'-deoxyribonucleoside that has formula C8H12N4O4." [] synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "5-azadeoxycytidine" RELATED [ChemIDplus:] synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "decitabine" RELATED INN [ChemIDplus:] synonym: "C8H12N4O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAUDJQYHKZQPEU-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2353-33-5 "CAS Registry Number" xref: Wikipedia:Decitabine "Wikipedia" xref: Beilstein:617982 "Beilstein Registry Number" xref: ChEMBL:775080 "ChEMBL COMPOUND" is_a: CHEBI:18274 [Term] id: CHEBI:19254 name: purine 2'-deoxyribonucleoside synonym: "purine 2'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18274 is_a: CHEBI:60173 [Term] id: CHEBI:17256 name: 2'-deoxyadenosine alt_id: CHEBI:19234 alt_id: CHEBI:4405 alt_id: CHEBI:39863 alt_id: CHEBI:14112 alt_id: CHEBI:40560 alt_id: CHEBI:40535 def: "A purine 2'-deoxyribonucleoside having adenine as the nucleobase." [] synonym: "adenine deoxyribonucleoside" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine" EXACT [UniProt:] synonym: "9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine" RELATED [NIST Chemistry WebBook:] synonym: "adenyldeoxyriboside" RELATED [ChemIDplus:] synonym: "9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [NIST Chemistry WebBook:] synonym: "2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol" RELATED [IUPAC:] synonym: "dA" RELATED [ChEBI:] synonym: "Deoxyadenosine" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14253484 "PubMed citation" xref: Beilstein:91015 "Beilstein Registry Number" xref: Wikipedia:Deoxyadenosine "Wikipedia" xref: Reaxys:91015 "Reaxys Registry Number" xref: NIST Chemistry WebBook:958-09-8 "CAS Registry Number" xref: Gmelin:283189 "Gmelin Registry Number" xref: ChEMBL:606903 "ChEMBL COMPOUND" xref: ChemIDplus:958-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00559 "KEGG COMPOUND" xref: KEGG COMPOUND:958-09-8 "CAS Registry Number" xref: PDBeChem:3D1 "PDBeChem" is_a: CHEBI:19254 [Term] id: CHEBI:17172 name: 2'-deoxyguanosine alt_id: CHEBI:42667 alt_id: CHEBI:42867 alt_id: CHEBI:14116 alt_id: CHEBI:4412 alt_id: CHEBI:23624 alt_id: CHEBI:19244 alt_id: CHEBI:42987 def: "A purine 2'-deoxyribonucleoside having guanine as the nucleobase." [] synonym: "2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyguanosine" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine" EXACT [KEGG COMPOUND:] synonym: "dG" RELATED [ChEBI:] synonym: "2'-deoxyguanosine" EXACT [ChEBI:] synonym: "C10H13N5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:209074 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00330 "KEGG COMPOUND" xref: KEGG COMPOUND:961-07-9 "CAS Registry Number" is_a: CHEBI:19254 [Term] id: CHEBI:62029 name: N(2)-carboxyethyl-2'-deoxyguanosine def: "A purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position." [] synonym: "CEdGA,B" RELATED [ChEBI:] synonym: "N(2)-(1-carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:] synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:] synonym: "CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNKUBJIXVVNPY-UNYLCCJPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15487900 "PubMed citation" xref: Reaxys:8136702 "Reaxys Registry Number" is_a: CHEBI:19254 relationship: has_functional_parent CHEBI:17172 [Term] id: CHEBI:62035 name: (R)-N(2)-carboxyethyl-2'-deoxyguanosine def: "An N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (R)-configuration." [] synonym: "N(2)-(R)-carboxyethyl-2'-deoxyguanosine" RELATED [ChEBI:] synonym: "(R)-N(2)-1-(carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:] synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNKUBJIXVVNPY-ULAWRXDQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:62029 [Term] id: CHEBI:62036 name: (S)-N(2)-carboxyethyl-2'-deoxyguanosine def: "An N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (S)-configuration." [] synonym: "N(2)-(S)-carboxyethyl-2'-deoxyguanosine" RELATED [ChEBI:] synonym: "(S)-N(2)-(1-carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:] synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNKUBJIXVVNPY-RULNZFCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15487900 "PubMed citation" is_a: CHEBI:62029 [Term] id: CHEBI:28997 name: 2'-deoxyinosine alt_id: CHEBI:43293 alt_id: CHEBI:19248 alt_id: CHEBI:43436 alt_id: CHEBI:23629 alt_id: CHEBI:4413 def: "A purine 2'-deoxyribonucleoside that has formula C10H12N4O4." [] synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyinosine" RELATED [ChemIDplus:] synonym: "9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "Deoxyinosine" RELATED [KEGG COMPOUND:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGONTNSXDCQUGY-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:792321 "ChEMBL COMPOUND" xref: ChemIDplus:890-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C05512 "KEGG COMPOUND" is_a: CHEBI:19254 [Term] id: CHEBI:43971 name: 9-(2-deoxy-beta-D-ribofuranosyl)-6-methyl-9H-purine is_a: CHEBI:19254 [Term] id: CHEBI:567361 name: cladribine alt_id: CHEBI:568373 alt_id: CHEBI:31407 def: "2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia." [] synonym: "2-chloro-deoxyadenosine" RELATED [ChEMBL:] synonym: "2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine" RELATED [ChEBI:] synonym: "(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:] synonym: "2-chloro-2'-deoxy-beta-adenosine" RELATED [ChemIDplus:] synonym: "2-CdA" RELATED [ChemIDplus:] synonym: "2ClAdo" RELATED [ChEBI:] synonym: "cladribina" RELATED INN [ChEBI:] synonym: "2-chloro-2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorodeoxyadenosine" RELATED [ChemIDplus:] synonym: "cladribine" RELATED INN [ChemIDplus:] synonym: "cladribinum" RELATED INN [ChEBI:] synonym: "CldAdo" RELATED [ChEBI:] synonym: "Cladribine" EXACT [KEGG COMPOUND:] synonym: "C10H12ClN5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cladribine "Wikipedia" xref: ChemIDplus:4291-63-8 "CAS Registry Number" xref: DrugBank:DB00242 "DrugBank" xref: Patent:EP173059 "Patent" xref: KEGG DRUG:D01370 "KEGG DRUG" xref: Patent:US4760137 "Patent" xref: ChEMBL:17526755 "PubMed citation" xref: KEGG DRUG:4291-63-8 "CAS Registry Number" xref: Beilstein:624220 "Beilstein Registry Number" xref: ChEMBL:18570408 "PubMed citation" is_a: CHEBI:19254 is_a: CHEBI:36683 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35705 [Term] id: CHEBI:27549 name: O(6)-methyl-2'-deoxyguanosine alt_id: CHEBI:7711 alt_id: CHEBI:21995 def: "A purine 2'-deoxyribonucleoside having O(6)-methylguanine as the nucleobase." [] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methoxy-9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "O(6)-Methyl-2'-deoxyguanosine" EXACT [ChemIDplus:] synonym: "O(6)-Methyldeoxyguanosine" RELATED [ChemIDplus:] synonym: "2'-Deoxy-O(6)-methylguanosine" RELATED [ChemIDplus:] synonym: "O6-Methyl-2'-deoxyguanosine" RELATED [KEGG COMPOUND:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCKDNMPYCIOBTA-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4776868 "PubMed citation" xref: ChemIDplus:964-21-6 "CAS Registry Number" xref: CiteXplore:2441745 "PubMed citation" xref: CiteXplore:8728498 "PubMed citation" xref: Reaxys:1153853 "Reaxys Registry Number" xref: CiteXplore:15043142 "PubMed citation" xref: KEGG COMPOUND:C05031 "KEGG COMPOUND" is_a: CHEBI:19254 [Term] id: CHEBI:61013 name: O(6)-ethyl-2'-deoxyguanosine def: "A purine 2'-deoxyribonucleoside having O(6)-ethylguanine as the nucleobase." [] synonym: "2'-Deoxy-O(6)-ethylguanosine" RELATED [ChemIDplus:] synonym: "O(6)-Ethyl-2'-deoxyguanosine" EXACT [ChemIDplus:] synonym: "O(6)-Ethyldeoxyguanosine" RELATED [ChemIDplus:] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-ethoxy-9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N5O4" RELATED FORMULA [ChEBI:] synonym: "CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N5O4/c1-2-20-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQRYUWBBKDNOHV-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:50704-46-6 "CAS Registry Number" xref: CiteXplore:4776868 "PubMed citation" xref: CiteXplore:2441745 "PubMed citation" xref: Reaxys:1158082 "Reaxys Registry Number" is_a: CHEBI:19254 [Term] id: CHEBI:36987 name: 3'-deoxyribonucleoside synonym: "3'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:23636 is_a: CHEBI:47018 [Term] id: CHEBI:47019 name: dihydroxytetrahydrofuran synonym: "dihydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 [Term] id: CHEBI:18254 name: ribonucleoside alt_id: CHEBI:13015 alt_id: CHEBI:4240 alt_id: CHEBI:26560 alt_id: CHEBI:21085 alt_id: CHEBI:8844 alt_id: CHEBI:13014 synonym: "ribonucleosides" RELATED [ChEBI:] synonym: "Ribonucleoside" EXACT [KEGG COMPOUND:] synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00911 "KEGG COMPOUND" is_a: CHEBI:47019 is_a: CHEBI:33838 [Term] id: CHEBI:50660 name: 7-deazaguanine ribonucleoside synonym: "7-deazaguanine ribonucleoside" EXACT [ChEBI:] synonym: "7-deazaguanine ribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18254 [Term] id: CHEBI:29098 name: nucleoside Q alt_id: CHEBI:26471 alt_id: CHEBI:13421 is_a: CHEBI:50660 [Term] id: CHEBI:22792 name: beta-D-galactosylqueosine is_a: CHEBI:29098 [Term] id: CHEBI:22811 name: beta-D-mannosylqueosine is_a: CHEBI:29098 [Term] id: CHEBI:60193 name: queuosine def: "A nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents." [] synonym: "Nucleoside Q" RELATED [ChemIDplus:] synonym: "Q (nucleoside)" RELATED [ChemIDplus:] synonym: "q" RELATED [ChEBI:] synonym: "2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N5O7" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQXQGKSPIMGUIZ-AEZJAUAXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21487017 "PubMed citation" xref: CiteXplore:19285444 "PubMed citation" xref: CiteXplore:19925456 "PubMed citation" xref: CiteXplore:20333371 "PubMed citation" xref: CiteXplore:19414587 "PubMed citation" xref: HMDB:HMDB11596 "HMDB" xref: CiteXplore:388227 "PubMed citation" xref: ChemIDplus:57072-36-3 "CAS Registry Number" is_a: CHEBI:50660 [Term] id: CHEBI:64306 name: O-5''-beta-D-mannosylqueuosine def: "A 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''." [] synonym: "(1R,2S,5S)-2-({[2-amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl}amino)-5-hydroxycyclopent-3-en-1-yl beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosylqueuosine" RELATED [ChEBI:] synonym: "man q" RELATED [ChEBI:] synonym: "C23H33N5O12" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13+,14+,15-,16+,17-,18+,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMEPLRGWRNWIRD-FXENENMGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27507 relationship: has_functional_parent CHEBI:60193 is_a: CHEBI:50660 [Term] id: CHEBI:64309 name: O-5''-beta-D-galactosylqueuosine def: "A 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''." [] synonym: "gal q" RELATED [ChEBI:] synonym: "(1R,2S,5S)-2-({[2-amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl}amino)-5-hydroxycyclopent-3-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosylqueuosine" RELATED [ChEBI:] synonym: "C23H33N5O12" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13-,14+,15-,16+,17+,18+,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMEPLRGWRNWIRD-AHHJHDCISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50660 relationship: has_functional_parent CHEBI:60193 is_a: CHEBI:28034 [Term] id: CHEBI:64314 name: imidazopurine ribonucleoside def: "Any ribonucleoside in which the nucleobase is an imidazopurine." [] synonym: "imidazopurine ribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18254 [Term] id: CHEBI:26399 name: purine ribonucleoside synonym: "purine ribonucleosides" RELATED [ChEBI:] is_a: CHEBI:26394 is_a: CHEBI:18254 [Term] id: CHEBI:24844 name: inosines is_a: CHEBI:26399 [Term] id: CHEBI:19065 name: 1-methylinosine def: "Inosine carrying a methyl substituent at position 1 on the hypoxanthine ring." [] synonym: "1-methylinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "m(1)i" RELATED [ChEBI:] synonym: "C11H14N4O5" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJNGQIYEQLPJMN-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-1042 "MetaCyc" xref: ChemIDplus:2140-73-0 "CAS Registry Number" xref: Wikipedia:1-Methylinosin "Wikipedia" xref: CiteXplore:5765842 "PubMed citation" xref: CiteXplore:1873911 "PubMed citation" xref: CiteXplore:908140 "PubMed citation" xref: CiteXplore:9376997 "PubMed citation" xref: CiteXplore:7501451 "PubMed citation" xref: CiteXplore:7392649 "PubMed citation" xref: CiteXplore:7183961 "PubMed citation" xref: HMDB:HMDB02721 "HMDB" xref: CiteXplore:3132457 "PubMed citation" xref: CiteXplore:723886 "PubMed citation" xref: Reaxys:42831 "Reaxys Registry Number" xref: CiteXplore:4720877 "PubMed citation" xref: CiteXplore:1262659 "PubMed citation" is_a: CHEBI:24844 relationship: has_functional_parent CHEBI:17596 [Term] id: CHEBI:27427 name: 5'-dehydroinosine alt_id: CHEBI:1969 alt_id: CHEBI:20495 def: "An inosine that has formula C10H10N4O5." [] synonym: "5'-deoxy-5'-oxoinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "5'-Dehydroinosine" EXACT [KEGG COMPOUND:] synonym: "5'-Oxoinosine" RELATED [KEGG COMPOUND:] synonym: "C10H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXDAQDIRNNXQHZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01993 "KEGG COMPOUND" xref: Beilstein:6873403 "Beilstein Registry Number" is_a: CHEBI:24844 [Term] id: CHEBI:17596 name: inosine alt_id: CHEBI:14456 alt_id: CHEBI:44407 alt_id: CHEBI:24841 alt_id: CHEBI:5927 def: "A member of the inosines that has formula C10H12N4O5." [] synonym: "inosine" RELATED INN [ChemIDplus:] synonym: "inosina" RELATED INN [ChemIDplus:] synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST Chemistry WebBook:] synonym: "i" RELATED [ChEBI:] synonym: "inosine" EXACT [UniProt:] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "Inosin" RELATED [ChEBI:] synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus:] synonym: "inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "inosinum" RELATED INN [ChemIDplus:] synonym: "hypoxanthosine" RELATED [ChemIDplus:] synonym: "INOSINE" EXACT [PDBeChem:] synonym: "Inosine" EXACT [KEGG COMPOUND:] synonym: "C10H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:544029 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:58-63-9 "CAS Registry Number" xref: Gmelin:489332 "Gmelin Registry Number" xref: Beilstein:624889 "Beilstein Registry Number" xref: PDBeChem:NOS "PDBeChem" xref: ChemIDplus:58-63-9 "CAS Registry Number" xref: KEGG COMPOUND:C00294 "KEGG COMPOUND" xref: KEGG COMPOUND:58-63-9 "CAS Registry Number" is_a: CHEBI:24844 [Term] id: CHEBI:48595 name: 5'-S-methyl-5'-thioinosine def: "A 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group." [] synonym: "5'-deoxy-5'-methylthioinosine" RELATED [ChEBI:] synonym: "5'-deoxy-5'-(methylsulfanyl)inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "C11H14N4O4S" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXYLOXCSJFJFKA-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9643240 "Reaxys Registry Number" xref: Beilstein:9643240 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17596 is_a: CHEBI:24844 is_a: CHEBI:36988 [Term] id: CHEBI:51310 name: futalosine def: "An inosine that has formula C19H18N4O7." [] synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N4O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEDWXCWBMDQNCV-SCFUHWHPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24844 relationship: is_conjugate_acid_of CHEBI:58863 [Term] id: CHEBI:18255 name: nebularine alt_id: CHEBI:14969 alt_id: CHEBI:7490 def: "A purine ribonucleoside that has formula C10H12N4O4." [] synonym: "9-(beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nebularine" EXACT [KEGG COMPOUND:] synonym: "N-D-Ribosylpurine" RELATED [KEGG COMPOUND:] synonym: "Purine nucleoside" RELATED [KEGG COMPOUND:] synonym: "Purine riboside" RELATED [KEGG COMPOUND:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRWXACSTFXYYMV-FDDDBJFASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:923586 "ChEMBL COMPOUND" xref: KEGG COMPOUND:9030-21-1 "CAS Registry Number" xref: KEGG COMPOUND:550-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C01736 "KEGG COMPOUND" is_a: CHEBI:26399 [Term] id: CHEBI:44081 name: 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine is_a: CHEBI:26399 is_a: CHEBI:35666 [Term] id: CHEBI:47684 name: 9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone is_a: CHEBI:26399 is_a: CHEBI:25712 [Term] id: CHEBI:48136 name: xanthosines is_a: CHEBI:26399 [Term] id: CHEBI:18107 name: xanthosine alt_id: CHEBI:10066 alt_id: CHEBI:15323 alt_id: CHEBI:27327 def: "A purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] synonym: "xanthine 9-beta-D-ribofuranoside" RELATED [ChEBI:] synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-Ribofuranosylxanthine" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranosylxanthine" RELATED [ChEBI:] synonym: "Xanthine riboside" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "Xanthosine" EXACT [KEGG COMPOUND:] synonym: "C10H12N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21071429 "PubMed citation" xref: MetaCyc:XANTHOSINE "MetaCyc" xref: Wikipedia:Xanthosine "Wikipedia" xref: HMDB:HMDB00299 "HMDB" xref: ChemIDplus:146-80-5 "CAS Registry Number" xref: CiteXplore:19176874 "PubMed citation" xref: ChEMBL:527307 "ChEMBL COMPOUND" xref: Reaxys:625906 "Reaxys Registry Number" xref: KEGG COMPOUND:146-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C01762 "KEGG COMPOUND" is_a: CHEBI:48136 [Term] id: CHEBI:49310 name: 7-methylxanthosine def: "A xanthosine that has formula C11H15N4O6." [] synonym: "7-methylxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N4O6" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYPRQIWERSQQNL-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16352 "KEGG COMPOUND" xref: Beilstein:3713375 "Beilstein Registry Number" is_a: CHEBI:48136 [Term] id: CHEBI:50549 name: (beta-D-ribofuranosyl)uric acid synonym: "beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:26399 [Term] id: CHEBI:50547 name: 3-(beta-D-ribofuranosyl)uric acid alt_id: CHEBI:50546 alt_id: CHEBI:9887 def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." [] synonym: "uric acid ribonucleoside" RELATED [ChemIDplus:] synonym: "uric acid riboside" RELATED [ChemIDplus:] synonym: "3-ribosyluric acid" RELATED [ChemIDplus:] synonym: "urate D-ribonucleoside" RELATED [UniProt:] synonym: "3-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,9-dihydro-3-beta-D-ribofuranosyl-1H-purine-2,6,8(3H)-trione" RELATED [ChemIDplus:] synonym: "Urate-3-ribonucleoside" RELATED [KEGG COMPOUND:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFGPUMDDJCTHOI-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:900193 "Beilstein Registry Number" xref: ChemIDplus:2124-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C05513 "KEGG COMPOUND" is_a: CHEBI:50549 [Term] id: CHEBI:50548 name: 9-(beta-D-ribofuranosyl)uric acid def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." [] synonym: "8-oxoxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" RELATED [IUPAC:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRFDFDQNRIGZOW-UMMCILCDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:847585 "Beilstein Registry Number" is_a: CHEBI:50549 [Term] id: CHEBI:47041 name: tetrahydroxytetrahydrofuran synonym: "tetrahydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 [Term] id: CHEBI:44800 name: (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol is_a: CHEBI:47041 [Term] id: CHEBI:47020 name: tetrahydrofuryl ester synonym: "tetrahydrofuryl esters" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:47021 name: aryltetrahydrofuran synonym: "aryltetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:34325 name: 3,4-diphenyltetrahydrofuran def: "An aryltetrahydrofuran that has formula C16H16O." [] synonym: "3,4-Diphenyltetrahydrofuran" EXACT [KEGG COMPOUND:] synonym: "3,4-diphenyloxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1OCC(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQRJKBFGRQFFMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1428456 "Beilstein Registry Number" xref: KEGG COMPOUND:C14277 "KEGG COMPOUND" xref: KEGG COMPOUND:93433-53-5 "CAS Registry Number" is_a: CHEBI:47021 [Term] id: CHEBI:47023 name: alkyltetrahydrofuran synonym: "alkyltetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:39029 name: 2-perfluorobutyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8H7F9O." [] synonym: "2-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "FX 80" RELATED [ChemIDplus:] synonym: "C8H7F9O" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJFUEPJVIFJOOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26446-59-3 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:47023 [Term] id: CHEBI:39028 name: 2-butyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8H16O." [] synonym: "2-butyltetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-epoxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "2-Butyl-tetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBOMEIMCQWMHGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1004-29-1 "CAS Registry Number" xref: Beilstein:102917 "Beilstein Registry Number" xref: ChemIDplus:1004-29-1 "CAS Registry Number" is_a: CHEBI:47023 [Term] id: CHEBI:39023 name: perfluoro-2-butyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8F16O." [] synonym: "heptafluorotetrahydro-2-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "RM101" RELATED [ChEBI:] synonym: "2,2,3,3,4,4,5-heptafluoro-5-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-2-butyltetrahydrofuran" EXACT [NIST Chemistry WebBook:] synonym: "FC 75" RELATED [ChemIDplus:] synonym: "C8F16O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FYJQJMIEZVMYSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:335-36-4 "CAS Registry Number" xref: Beilstein:341263 "Beilstein Registry Number" xref: ChemIDplus:335-36-4 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:47023 [Term] id: CHEBI:47030 name: tetrahydrofurylmethyl ester synonym: "tetrahydrofurylmethyl esters" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:47814 name: tetrahydrofuryl ether synonym: "tetrahydrofuryl ethers" RELATED [ChEBI:] is_a: CHEBI:26912 [Term] id: CHEBI:33838 name: nucleoside alt_id: CHEBI:13661 alt_id: CHEBI:25611 alt_id: CHEBI:7647 def: "Nucleosides are ribosyl or deoxyribosyl derivatives of the pyrimidine or purine bases adenine, guanine, xanthine, thymine, cytosine, and uracil." [] synonym: "nucleosides" RELATED [ChEBI:] synonym: "nucleosides" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleoside" EXACT [UniProt:] synonym: "Nucleoside" EXACT [KEGG COMPOUND:] synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00801 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:26912 is_a: CHEBI:61120 relationship: has_functional_parent CHEBI:16646 [Term] id: CHEBI:64228 name: tunicamycin A0 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-11-methyldodec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(11-methyldodec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin I" RELATED [ChEBI:] synonym: "C36H58N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/b12-10+/t19-,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIIRBPHYBLFBSD-MZPZZZQLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:29699 name: tunicamycin def: "A mixture of antiviral nucleoside antibiotics produced by Streptomyces lysosuperificus. It contains at least 10 homologues comprising uracil, N-acetylglucosamine, an 11-carbon aminodialdose called tunicamine, and a fatty acid linked to the amino group of the tunicamine. The homologues vary in the composition of the fatty acid moiety." [] synonym: "Tunicamycin" EXACT [KEGG COMPOUND:] synonym: "C25H38N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](OC2O[C@H]([*]O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC([*])=O)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12063 "KEGG COMPOUND" xref: CiteXplore:1624425 "PubMed citation" xref: CiteXplore:12093793 "PubMed citation" xref: CiteXplore:11514096 "PubMed citation" xref: CiteXplore:11798249 "PubMed citation" xref: CiteXplore:5103535 "PubMed citation" xref: CiteXplore:5103138 "PubMed citation" xref: CiteXplore:3018444 "PubMed citation" xref: CiteXplore:701277 "PubMed citation" xref: CiteXplore:7766032 "PubMed citation" xref: CiteXplore:4624615 "PubMed citation" xref: CiteXplore:6813319 "PubMed citation" xref: CiteXplore:315774 "PubMed citation" xref: CiteXplore:7142115 "PubMed citation" xref: CiteXplore:12232600 "PubMed citation" xref: CiteXplore:11732194 "PubMed citation" xref: CiteXplore:4630978 "PubMed citation" xref: CiteXplore:6153524 "PubMed citation" xref: CiteXplore:11478581 "PubMed citation" xref: CiteXplore:160437 "PubMed citation" xref: KEGG COMPOUND:11089-65-9 "CAS Registry Number" xref: CiteXplore:12515321 "PubMed citation" xref: CiteXplore:5168706 "PubMed citation" xref: ChemIDplus:11089-65-9 "CAS Registry Number" xref: CiteXplore:12106388 "PubMed citation" xref: CiteXplore:12232799 "PubMed citation" xref: CiteXplore:7144800 "PubMed citation" xref: CiteXplore:12136966 "PubMed citation" xref: CiteXplore:6992777 "PubMed citation" xref: CiteXplore:6975776 "PubMed citation" xref: Wikipedia:Tunicamycin "Wikipedia" is_a: CHEBI:60004 relationship: has_role CHEBI:22582 relationship: has_part CHEBI:64228 relationship: has_role CHEBI:64237 relationship: has_part CHEBI:64245 relationship: has_part CHEBI:64246 relationship: has_part CHEBI:64250 relationship: has_part CHEBI:64248 relationship: has_part CHEBI:64255 relationship: has_part CHEBI:64256 relationship: has_part CHEBI:64257 relationship: has_part CHEBI:64271 relationship: has_part CHEBI:64272 [Term] id: CHEBI:64245 name: tunicamycin A1 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "tunicamycin II" RELATED [ChEBI:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin C" RELATED [ChEBI:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(12-methyltridec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H60N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJQCOFNZVFGCAF-LLXUUZRASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" xref: Reaxys:8183793 "Reaxys Registry Number" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64246 name: tunicamycin A2 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]tetradec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin III" RELATED [ChEBI:] synonym: "C37H60N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMDMXWRRAOLMDC-ZNZAGFTISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64248 name: tunicamycin B1 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]pentadec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin IV" RELATED [ChEBI:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(pentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H62N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/b15-14+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYVMTFXNKNWWFX-YGTZKZKGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64250 name: tunicamycin B2 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "tunicamycin V" RELATED [ChEBI:] synonym: "tunicamycin A" RELATED [ChEBI:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H62N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEYZYGMYMLNUHJ-DIRMKAHISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" xref: Reaxys:5711197 "Reaxys Registry Number" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64255 name: tunicamycin B3 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradecanamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin VI" RELATED [ChEBI:] synonym: "C38H64N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAFNQFHOQPRGAK-KTVOANSYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64256 name: tunicamycin C1 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "tunicamycin B" RELATED [ChEBI:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(14-methylpentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-14-methylpentadec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tunicamycin VII" RELATED [ChEBI:] synonym: "C39H64N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCXUHJGZXXIGQ-NPXWYGMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64257 name: tunicamycin C2 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(hexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]hexadec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H64N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDRZEIENXWUCE-VDIUWDQWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64271 name: tunicamycin D1 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]heptadec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(heptadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H66N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H66N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(2)46)32(52)31(51)25(21-45)58-38)20-23(47)36-34(54)35(55)37(59-36)44-19-18-27(49)43-40(44)56/h16-19,23-25,28-39,45,47,50-55H,3-15,20-21H2,1-2H3,(H,41,46)(H,42,48)(H,43,49,56)/b17-16+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYGXSHBNTGWENQ-YTXMDVFISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:64272 name: tunicamycin D2 def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methylhexadec-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H66N4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCEPHNBEHQJSSB-LGJGITPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7061468 "PubMed citation" is_a: CHEBI:33838 relationship: has_role CHEBI:22582 [Term] id: CHEBI:23636 name: deoxyribonucleoside synonym: "deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 [Term] id: CHEBI:36988 name: 5'-deoxyribonucleoside is_a: CHEBI:23636 [Term] id: CHEBI:59668 name: nikkomycin def: "A class of nucleoside-peptide antibiotics which inhibit fungal chitin biosynthesis by inhibiting chitin synthase. Generally consist of a heterocyclic moiety (usually a nucleobase), an amino hexuronic acid and an amino acid containing a pyridine ring." [] synonym: "nikkomycins" RELATED [ChEBI:] is_a: CHEBI:36988 relationship: has_role CHEBI:25605 relationship: has_role CHEBI:59672 [Term] id: CHEBI:47945 name: 2',3'-dideoxyribonucleoside synonym: "2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:23636 [Term] id: CHEBI:48442 name: purine 2',3'-dideoxyribonucleoside synonym: "purine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:47945 is_a: CHEBI:26394 [Term] id: CHEBI:490877 name: didanosine alt_id: CHEBI:4516 alt_id: CHEBI:39738 alt_id: CHEBI:475381 alt_id: CHEBI:158219 alt_id: CHEBI:668806 def: "A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen." [] synonym: "2',3'-dideoxyinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "didanosine" RELATED INN [ChemIDplus:] synonym: "didanosina" RELATED INN [ChemIDplus:] synonym: "9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one" RELATED [ChEMBL:] synonym: "2,3-dideoxyinosine" RELATED [ChEMBL:] synonym: "9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one" RELATED [ChEMBL:] synonym: "ddI" RELATED [ChemIDplus:] synonym: "dideoxyinosine" RELATED [ChemIDplus:] synonym: "DDI" RELATED [DrugBank:] synonym: "9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "ddIno" RELATED [ChEBI:] synonym: "didanosinum" RELATED INN [ChemIDplus:] synonym: "Didanosine" EXACT [KEGG COMPOUND:] synonym: "9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one" RELATED [PDBeChem:] synonym: "9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol" RELATED [ChEMBL:] synonym: "C10H12N4O3" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00296 "KEGG DRUG" xref: Patent:EP206497 "Patent" xref: CiteXplore:18549801 "PubMed citation" xref: ChemIDplus:69655-05-6 "CAS Registry Number" xref: Wikipedia:Didanosine "Wikipedia" xref: Beilstein:3619529 "Beilstein Registry Number" xref: DrugBank:DB00900 "DrugBank" xref: KEGG COMPOUND:69655-05-6 "CAS Registry Number" xref: KEGG COMPOUND:C06953 "KEGG COMPOUND" xref: PDBeChem:2DI "PDBeChem" xref: ChEMBL:17046264 "PubMed citation" xref: ChEMBL:1619614 "PubMed citation" xref: ChEMBL:10386939 "PubMed citation" relationship: has_role CHEBI:35221 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 is_a: CHEBI:48442 [Term] id: CHEBI:60173 name: purine deoxyribonucleoside def: "A nucleoside having a purine base covalently bonded to a deoxyribose." [] synonym: "purine deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:26394 is_a: CHEBI:23636 [Term] id: CHEBI:26394 name: purine nucleoside synonym: "purine nucleoside" EXACT [ChEBI:] synonym: "purine nucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 is_a: CHEBI:26401 [Term] id: CHEBI:8612 name: psicofuranin is_a: CHEBI:26394 is_a: CHEBI:33950 [Term] id: CHEBI:45872 name: 9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 [Term] id: CHEBI:41867 name: 9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 [Term] id: CHEBI:17643 name: 9-riburonosylhypoxanthine alt_id: CHEBI:2338 alt_id: CHEBI:12274 def: "A purine nucleoside that has formula C10H10N4O6." [] synonym: "9-(beta-D-ribofuranuronosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "9-(beta-D-ribofuranosyluronic acid)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Riburonosylhypoxanthine" EXACT [KEGG COMPOUND:] synonym: "C10H10N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YALKLGGFZOUJBN-SOVPELCUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11631 "KEGG COMPOUND" is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:17368 relationship: is_conjugate_acid_of CHEBI:58218 [Term] id: CHEBI:44540 name: 6-(tetrahydrofuran-2-ylmethoxy)-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:26912 [Term] id: CHEBI:38414 name: arsoles def: "Any of several substituted analogues of the parent compound arsole." [] is_a: CHEBI:25693 is_a: CHEBI:33406 [Term] id: CHEBI:38415 name: tellurophenes is_a: CHEBI:25693 is_a: CHEBI:36652 [Term] id: CHEBI:38416 name: selenophenes is_a: CHEBI:25693 is_a: CHEBI:48102 [Term] id: CHEBI:53267 name: poly(selenophene-2,5-diyl) macromolecule def: "A macromolecule composed of repeating selenophenyl units connected at the 2- and 5-positions." [] synonym: "poly(selenophene)" RELATED [SUBMITTER:] synonym: "poly(selenophene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(selenophene-2,5-diyl)" RELATED [ChEBI:] synonym: "(C4H2Se)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 is_a: CHEBI:38416 [Term] id: CHEBI:60713 name: poly(selenophene-2,5-diyl) polymer def: "A homopolymer, composed of poly(selenophene-2,5-diyl) macromolecules." [] synonym: "poly(selenophene)" RELATED [ChEBI:] synonym: "poly(selenophene-2,5-diyl)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53267 [Term] id: CHEBI:26144 name: piperazines is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:46845 name: N-alkylpiperazine synonym: "N-alkylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 [Term] id: CHEBI:45951 name: trifluoperazine alt_id: CHEBI:45949 alt_id: CHEBI:9709 def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "trifluoperazinum" RELATED INN [ChemIDplus:] synonym: "trifluoperazine" RELATED INN [KEGG DRUG:] synonym: "trifluoperazine" RELATED INN [ChEBI:] synonym: "trifluoperazina" RELATED INN [ChemIDplus:] synonym: "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE" RELATED [PDBeChem:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroperazine" RELATED [NIST Chemistry WebBook:] synonym: "Trifluoperazine" EXACT [KEGG COMPOUND:] synonym: "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluperazine" RELATED [ChemIDplus:] synonym: "C21H24F3N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Trifluoperazine "Wikipedia" xref: ChEMBL:101325 "ChEMBL COMPOUND" xref: KEGG DRUG:D08636 "KEGG DRUG" xref: DrugBank:DB00831 "DrugBank" xref: CiteXplore:1650428 "PubMed citation" xref: PDBeChem:TFP "PDBeChem" xref: Beilstein:57272 "Beilstein Registry Number" xref: KEGG COMPOUND:117-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:117-89-5 "CAS Registry Number" xref: Gmelin:2415561 "Gmelin Registry Number" xref: KEGG COMPOUND:C07168 "KEGG COMPOUND" xref: ChemIDplus:117-89-5 "CAS Registry Number" is_a: CHEBI:46845 is_a: CHEBI:46920 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:37143 [Term] id: CHEBI:8707 name: quetiapine def: "A dibenzothiazepine that has formula C21H25N3O2S." [] synonym: "2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "quetiapine" RELATED INN [ChEBI:] synonym: "quetiapinum" RELATED INN [ChEBI:] synonym: "quetiapina" RELATED INN [ChEBI:] synonym: "quetiapine" RELATED INN [ChEBI:] synonym: "2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol" RELATED [KEGG COMPOUND:] synonym: "Quetiapine" EXACT [KEGG COMPOUND:] synonym: "C21H25N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP240228 "Patent" xref: Patent:US4879288 "Patent" xref: DrugBank:DB01224 "DrugBank" xref: ChemIDplus:111974-69-7 "CAS Registry Number" xref: Wikipedia:Quetiapine "Wikipedia" xref: ChEMBL:134234 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07397 "KEGG COMPOUND" is_a: CHEBI:39268 is_a: CHEBI:46845 is_a: CHEBI:46848 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:37887 [Term] id: CHEBI:41443 name: (S)-4,4'-(1-methylethane-1,2-diyl)bis(piperazine-2,6-dione) is_a: CHEBI:46845 is_a: CHEBI:46846 is_a: CHEBI:35356 [Term] id: CHEBI:41173 name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl\}propan-1-one is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:35716 is_a: CHEBI:37143 [Term] id: CHEBI:40074 name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine is_a: CHEBI:38197 is_a: CHEBI:46845 [Term] id: CHEBI:40432 name: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine def: "A furopyrimidine that has formula C24H25N5O." [] synonym: "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" EXACT [PDBeChem:] synonym: "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25N5O" RELATED FORMULA [ChEBI:] synonym: "C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTILEOLOGGMFCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:979 "PDBeChem" xref: ChEMBL:507981 "ChEMBL COMPOUND" is_a: CHEBI:46845 is_a: CHEBI:46910 [Term] id: CHEBI:46920 name: N-methylpiperazine synonym: "N-methylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46845 [Term] id: CHEBI:51232 name: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole alt_id: CHEBI:5742 alt_id: CHEBI:43198 def: "A bibenzimidazole that has formula C27H28N6O." [] synonym: "2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "bisbenzimide" RELATED [ChemIDplus:] synonym: "2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole" RELATED [ChemIDplus:] synonym: "2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole" RELATED [ChemIDplus:] synonym: "Hoe 33342" RELATED [KEGG COMPOUND:] synonym: "Hoechst 33342" RELATED [KEGG COMPOUND:] synonym: "2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "C27H28N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDFBSVERLRRMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1234011 "Beilstein Registry Number" xref: ChEMBL:340123 "ChEMBL COMPOUND" xref: ChemIDplus:23491-52-3 "CAS Registry Number" xref: KEGG COMPOUND:C11189 "KEGG COMPOUND" xref: KEGG COMPOUND:23491-52-3 "CAS Registry Number" xref: PDBeChem:HT1 "PDBeChem" relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:52082 is_a: CHEBI:46884 is_a: CHEBI:46920 [Term] id: CHEBI:41075 name: 2'-(4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:46920 [Term] id: CHEBI:44016 name: 2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:46920 [Term] id: CHEBI:43398 name: 2'-(3-iodophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:37142 is_a: CHEBI:46920 [Term] id: CHEBI:43214 name: 2'-(3-iodo-4-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46848 is_a: CHEBI:37142 is_a: CHEBI:46884 is_a: CHEBI:46920 [Term] id: CHEBI:7735 name: olanzapine def: "A benzodiazepine that has formula C17H20N4S." [] synonym: "olanzapina" RELATED INN [ChEBI:] synonym: "Zyprexa" RELATED BRAND_NAME [DrugBank:] synonym: "olanzapine" RELATED INN [ChEBI:] synonym: "Olanzapine" EXACT [KEGG COMPOUND:] synonym: "olanzapinum" RELATED INN [ChEBI:] synonym: "2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07322 "KEGG COMPOUND" xref: Patent:US5229382 "Patent" xref: DrugBank:DB00334 "DrugBank" xref: Wikipedia:Olanzapine "Wikipedia" xref: KEGG DRUG:D00454 "KEGG DRUG" xref: ChemIDplus:132539-06-1 "CAS Registry Number" xref: ChEMBL:134197 "ChEMBL COMPOUND" xref: Patent:EP454436 "Patent" is_a: CHEBI:22720 is_a: CHEBI:46920 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 is_a: CHEBI:46848 [Term] id: CHEBI:9544 name: thiethylperazine def: "A phenothiazine that has formula C22H29N3S2." [] synonym: "2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" RELATED [ChEBI:] synonym: "Thiethylperazine" EXACT [KEGG COMPOUND:] synonym: "thiethylperazine" RELATED INN [ChEBI:] synonym: "3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "tietilperazina" RELATED INN [ChEBI:] synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylthioperazine" RELATED [KEGG COMPOUND:] synonym: "thiethylperazine" RELATED INN [ChEBI:] synonym: "thiethylperazinum" RELATED INN [ChEBI:] synonym: "C22H29N3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:420810 "ChEMBL COMPOUND" xref: DrugBank:DB00372 "DrugBank" xref: ChemIDplus:1420-55-9 "CAS Registry Number" xref: Wikipedia:Thiethylperazine "Wikipedia" xref: KEGG DRUG:D02354 "KEGG DRUG" xref: KEGG COMPOUND:C07132 "KEGG COMPOUND" xref: Beilstein:52127 "Beilstein Registry Number" is_a: CHEBI:38093 is_a: CHEBI:46920 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 [Term] id: CHEBI:3766 name: clozapine def: "A benzodiazepine that has formula C18H19ClN4." [] synonym: "clozapinum" RELATED INN [ChEBI:] synonym: "clozapina" RELATED INN [ChEBI:] synonym: "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "clozapine" RELATED INN [ChEBI:] synonym: "Clozapine" EXACT [KEGG COMPOUND:] synonym: "Clozapin" RELATED [DrugBank:] synonym: "C18H19ClN4" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Clozapine "Wikipedia" xref: Beilstein:0764984 "Beilstein Registry Number" xref: ChemIDplus:5786-21-0 "CAS Registry Number" xref: Patent:US3539573 "Patent" xref: Patent:FR1334944 "Patent" xref: Patent:NL293201 "Patent" xref: ChEMBL:102261 "ChEMBL COMPOUND" xref: DrugBank:DB00363 "DrugBank" xref: KEGG DRUG:D00283 "KEGG DRUG" xref: KEGG COMPOUND:C06924 "KEGG COMPOUND" is_a: CHEBI:22720 is_a: CHEBI:46920 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:35476 relationship: has_role CHEBI:48876 is_a: CHEBI:46848 [Term] id: CHEBI:52082 name: pibenzimol def: "A bibenzimidazole that has formula C25H24N6O." [] synonym: "HOECHST 33258" RELATED [ChEBI:] synonym: "4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol" RELATED [ChemIDplus:] synonym: "4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol" RELATED [ChemIDplus:] synonym: "Bisbenzimidazole" RELATED [ChemIDplus:] synonym: "Hoe-33258" RELATED [ChemIDplus:] synonym: "C25H24N6O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=INAAIJLSXJJHOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6355761 "Beilstein Registry Number" xref: ChEMBL:175167 "ChEMBL COMPOUND" xref: ChemIDplus:23491-44-3 "CAS Registry Number" is_a: CHEBI:46884 is_a: CHEBI:46920 relationship: has_role CHEBI:51217 relationship: has_role CHEBI:35443 [Term] id: CHEBI:59118 name: perazine def: "A phenothiazine derivative having a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "N-Methyl-piperazinylpropyl-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "N-Methyl-piperazinyl-N'-propyl-phenothiazin" RELATED [ChemIDplus:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pernazine" RELATED [ChemIDplus:] synonym: "C20H25N3S" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVCQFUGFRXOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:298041 "Gmelin Registry Number" xref: ChemIDplus:84-97-9 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:1178530 "ChEMBL COMPOUND" xref: KEGG COMPOUND:84-97-9 "CAS Registry Number" xref: Beilstein:39009 "Beilstein Registry Number" xref: Patent:GB780193 "Patent" xref: KEGG COMPOUND:C16903 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-97-9 "CAS Registry Number" is_a: CHEBI:46845 is_a: CHEBI:46920 is_a: CHEBI:38093 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:48561 [Term] id: CHEBI:40629 name: 6-\{4-[(4-ethylpiperazin-1-yl)methyl]phenyl\}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:38670 is_a: CHEBI:46845 [Term] id: CHEBI:31236 name: aripiprazole def: "A quinolone that has formula C23H27Cl2N3O2." [] synonym: "aripiprazolum" RELATED INN [WHO MedNet:] synonym: "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "aripiprazole" RELATED INN [KEGG DRUG:] synonym: "Abilitat" RELATED BRAND_NAME [DrugBank:] synonym: "aripiprazole" RELATED INN [WHO MedNet:] synonym: "aripiprazol" RELATED INN [WHO MedNet:] synonym: "aripiprazole" EXACT [IUPHAR:] synonym: "Abilify" RELATED BRAND_NAME [DrugBank:] synonym: "Aripiprazole" EXACT [KEGG COMPOUND:] synonym: "C23H27Cl2N3O2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129722-12-9 "CAS Registry Number" xref: Patent:EP367141 "Patent" xref: KEGG COMPOUND:129722-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C12564 "KEGG COMPOUND" xref: Wikipedia:Aripiprazole "Wikipedia" xref: ChEMBL:255006 "ChEMBL COMPOUND" xref: Patent:US5006528 "Patent" xref: DrugBank:DB01238 "DrugBank" xref: KEGG DRUG:D01164 "KEGG DRUG" relationship: has_role CHEBI:35476 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:35941 is_a: CHEBI:23765 is_a: CHEBI:46848 is_a: CHEBI:46845 [Term] id: CHEBI:50199 name: pefloxacin def: "A quinolone that has formula C17H20FN3O3." [] synonym: "pefloxacinum" RELATED INN [ChemIDplus:] synonym: "Labocton" RELATED BRAND_NAME [ChEBI:] synonym: "pefloxacin" RELATED INN [ChemIDplus:] synonym: "pefloxacino" RELATED INN [ChemIDplus:] synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PFLX" RELATED [DrugBank:] synonym: "Pefloxacine" RELATED [ChemIDplus:] synonym: "C17H20FN3O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=FHFYDNQZQSQIAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:111474 "ChEMBL COMPOUND" xref: DrugBank:DB00487 "DrugBank" xref: Beilstein:567618 "Beilstein Registry Number" xref: Patent:DE2840910 "Patent" xref: ChemIDplus:70458-92-3 "CAS Registry Number" xref: Patent:US4292317 "Patent" xref: KEGG DRUG:D02306 "KEGG DRUG" is_a: CHEBI:23765 is_a: CHEBI:46848 is_a: CHEBI:46845 [Term] id: CHEBI:50231 name: 4,4'-propane-1,3-diyldipiperazine-2,6-dione def: "A N-alkylpiperazine that has formula C11H16N4O4." [] synonym: "ICRF-161" RELATED [ChEBI:] synonym: "4,4'-propane-1,3-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N4O4" RELATED FORMULA [ChEBI:] synonym: "O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=YLGQIXNQPPIMQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:819231 "Beilstein Registry Number" is_a: CHEBI:46845 relationship: has_role CHEBI:50750 [Term] id: CHEBI:50225 name: razoxane def: "A N-alkylpiperazine that has formula C11H16N4O4." [] synonym: "4,4'-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "razoxanum" RELATED INN [ChemIDplus:] synonym: "razoxane" RELATED INN [ChemIDplus:] synonym: "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane" RELATED [ChemIDplus:] synonym: "razoxana" RELATED INN [ChemIDplus:] synonym: "C11H16N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=BMKDZUISNHGIBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:554214 "ChEMBL COMPOUND" xref: ChemIDplus:21416-87-5 "CAS Registry Number" xref: Patent:DE1941564 "Patent" is_a: CHEBI:46845 [Term] id: CHEBI:50223 name: (+)-dexrazoxane def: "A razoxane that has formula C11H16N4O4." [] synonym: "(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione" RELATED [ChemIDplus:] synonym: "dexrazoxane" RELATED INN [ChemIDplus:] synonym: "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane" RELATED [ChemIDplus:] synonym: "Dextrorazoxane" RELATED [DrugBank:] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dexrazoxano" RELATED INN [ChemIDplus:] synonym: "dexrazoxanum" RELATED INN [ChemIDplus:] synonym: "C11H16N4O4" RELATED FORMULA [DrugBank:] synonym: "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Dexrazoxane "Wikipedia" xref: ChEMBL:667195 "ChEMBL COMPOUND" xref: KEGG DRUG:D03730 "KEGG DRUG" xref: DrugBank:DB00380 "DrugBank" xref: ChemIDplus:24584-09-6 "CAS Registry Number" xref: Beilstein:6658412 "Beilstein Registry Number" xref: Beilstein:8441732 "Beilstein Registry Number" is_a: CHEBI:50225 [Term] id: CHEBI:3994 name: cyclizine alt_id: CHEBI:127546 def: "An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group." [] synonym: "1-(diphenylmethyl)-4-methylpiperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclizinum" RELATED INN [ChEBI:] synonym: "N-methyl-N'-benzhydrylpiperazine" RELATED [NIST Chemistry WebBook:] synonym: "(N-Benzhydryl)(N'-methyl)diethylenediamine" RELATED [ChemIDplus:] synonym: "Cyclizine" EXACT [KEGG COMPOUND:] synonym: "1-(Diphenylmethyl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "N-Benzhydryl-N'-methylpiperazine" RELATED [ChemIDplus:] synonym: "ciclizina" RELATED INN [ChEBI:] synonym: "cyclizine" RELATED INN [ChemIDplus:] synonym: "cyclizine" RELATED INN [ChEBI:] synonym: "1-Benzhydryl-4-methylpiperazin" RELATED [ChemIDplus:] synonym: "(+-)-1-diphenylmethyl-4-methylpiperazine" RELATED [ChEBI:] synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06930 "KEGG COMPOUND" xref: Beilstein:230441 "Beilstein Registry Number" xref: ChemIDplus:82-92-8 "CAS Registry Number" xref: DrugBank:DB01176 "DrugBank" xref: NIST Chemistry WebBook:82-92-8 "CAS Registry Number" xref: KEGG DRUG:D03621 "KEGG DRUG" xref: Patent:US2630435 "Patent" xref: Wikipedia:Cyclizine "Wikipedia" is_a: CHEBI:46845 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:37955 [Term] id: CHEBI:3205 name: buclizine def: "A N-alkylpiperazine that has formula C28H33ClN2." [] synonym: "buclizine" RELATED INN [ChemIDplus:] synonym: "buclizinum" RELATED INN [WHO MedNet:] synonym: "buclizine" RELATED INN [WHO MedNet:] synonym: "Buclizine" EXACT [KEGG COMPOUND:] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine" RELATED [ChemIDplus:] synonym: "buclizina" RELATED INN [WHO MedNet:] synonym: "C28H33ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00354 "DrugBank" xref: KEGG COMPOUND:82-95-1 "CAS Registry Number" xref: ChEMBL:775222 "ChEMBL COMPOUND" xref: Wikipedia:Buclizine "Wikipedia" xref: NIST Chemistry WebBook:82-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C07777 "KEGG COMPOUND" xref: Patent:US2709169 "Patent" xref: KEGG DRUG:D07547 "KEGG DRUG" xref: ChemIDplus:82-95-1 "CAS Registry Number" xref: Beilstein:349567 "Beilstein Registry Number" is_a: CHEBI:46845 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35488 relationship: is_conjugate_base_of CHEBI:61192 [Term] id: CHEBI:31403 name: cinnarizine def: "A N-alkylpiperazine that has formula C26H28N2." [] synonym: "1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine" RELATED [ChemIDplus:] synonym: "1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnarizine" RELATED INN [WHO MedNet:] synonym: "cinarizina" RELATED INN [WHO MedNet:] synonym: "cinnarizinum" RELATED INN [WHO MedNet:] synonym: "1-Cinnamyl-4-(diphenylmethyl)piperazine" RELATED [ChemIDplus:] synonym: "cinnarizine" RELATED INN [COMe:] synonym: "1-Benzhydryl-4-cinnamylpiperazin" RELATED [ChemIDplus:] synonym: "C26H28N2" RELATED FORMULA [KEGG DRUG:] synonym: "C1CN(CCN1C\\C=C\\c1ccccc1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=DERZBLKQOCDDDZ-JLHYYAGUSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Cinnarizine "Wikipedia" xref: ChemIDplus:298-57-7 "CAS Registry Number" xref: Patent:US2882271 "Patent" xref: KEGG DRUG:D01295 "KEGG DRUG" xref: Beilstein:626121 "Beilstein Registry Number" xref: ChEMBL:166311 "ChEMBL COMPOUND" xref: DrugBank:DB00568 "DrugBank" is_a: CHEBI:46845 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:48876 [Term] id: CHEBI:5123 name: fluphenazine def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "Fluorophenazine" RELATED [DrugBank:] synonym: "4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "flufenazina" RELATED [ChemIDplus:] synonym: "fluphenazinum" RELATED INN [ChemIDplus:] synonym: "Fluorfenazine" RELATED [DrugBank:] synonym: "fluphenazine" RELATED INN [KEGG DRUG:] synonym: "10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine" RELATED [ChemIDplus:] synonym: "2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorphenazine" RELATED [DrugBank:] synonym: "10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine" RELATED [ChemIDplus:] synonym: "Triflumethazine" RELATED [DrugBank:] synonym: "4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "Fluphenazine" EXACT [KEGG COMPOUND:] synonym: "C22H26F3N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1231182 "Gmelin Registry Number" xref: NIST Chemistry WebBook:69-23-8 "CAS Registry Number" xref: KEGG COMPOUND:69-23-8 "CAS Registry Number" xref: Patent:GB833474 "Patent" xref: KEGG COMPOUND:C07010 "KEGG COMPOUND" xref: CiteXplore:5128930 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: Patent:GB829246 "Patent" xref: Patent:US3058979 "Patent" xref: Wikipedia:Fluphenazine "Wikipedia" xref: ChEMBL:136842 "ChEMBL COMPOUND" xref: Beilstein:61643 "Beilstein Registry Number" xref: Beilstein:1189506 "Beilstein Registry Number" xref: KEGG DRUG:D07977 "KEGG DRUG" xref: Patent:US3194733 "Patent" xref: DrugBank:DB00623 "DrugBank" xref: ChemIDplus:69-23-8 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:38093 is_a: CHEBI:46845 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:48561 [Term] id: CHEBI:59116 name: metofenazate def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position." [] synonym: "metofenazate" RELATED INN [ChemIDplus:] synonym: "metofenazatum" RELATED INN [ChemIDplus:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "metophenazate" RELATED [ChEBI:] synonym: "Methophenazine" RELATED [ChemIDplus:] synonym: "2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate" RELATED [ChemIDplus:] synonym: "metofenazato" RELATED INN [ChemIDplus:] synonym: "C31H36ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAQLUVXNKOTTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:773134 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:388-51-2 "CAS Registry Number" is_a: CHEBI:46845 is_a: CHEBI:36683 is_a: CHEBI:38093 [Term] id: CHEBI:59119 name: thiopropazate def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "N-(beta-Acetoxyethyl)-N'-(gamma-(2'-chloro-10'-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:] synonym: "tiopropazato" RELATED INN [ChemIDplus:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(3-(1-(2-Acetoxyethyl)-4-piperazinyl)propyl)-2-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "Thiopropazat" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "thiopropazatum" RELATED INN [ChemIDplus:] synonym: "4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "thiopropazate" RELATED INN [KEGG DRUG:] synonym: "1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:] synonym: "C23H28ClN3O2S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIUHRQHVWSUTGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D09216 "KEGG DRUG" xref: Patent:US2766235 "Patent" xref: NIST Chemistry WebBook:84-06-0 "CAS Registry Number" xref: Beilstein:770207 "Beilstein Registry Number" xref: Beilstein:1189527 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: ChEMBL:1178601 "ChEMBL COMPOUND" xref: ChemIDplus:84-06-0 "CAS Registry Number" is_a: CHEBI:38093 is_a: CHEBI:46845 relationship: has_role CHEBI:37930 relationship: has_role CHEBI:48561 [Term] id: CHEBI:64131 name: NAN 190 def: "An N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group." [] synonym: "1-(2-methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine" RELATED [ChEBI:] synonym: "NAN-190" RELATED [ChEBI:] synonym: "NAN190" RELATED [ChEBI:] synonym: "2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27N3O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SJDOMIRMMUGQQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8255903 "PubMed citation" xref: CiteXplore:9566807 "PubMed citation" xref: CiteXplore:10764922 "PubMed citation" xref: CiteXplore:9259013 "PubMed citation" xref: CiteXplore:1362161 "PubMed citation" xref: Reaxys:4273016 "Reaxys Registry Number" xref: CiteXplore:18267888 "PubMed citation" xref: Wikipedia:115388-32-4 "CAS Registry Number" xref: Wikipedia:NAN-190 "Wikipedia" xref: CiteXplore:9068987 "PubMed citation" xref: CiteXplore:7932190 "PubMed citation" xref: CiteXplore:7675949 "PubMed citation" xref: ChEMBL:104181 "ChEMBL COMPOUND" xref: CiteXplore:2140514 "PubMed citation" xref: CiteXplore:8384569 "PubMed citation" xref: CiteXplore:22115892 "PubMed citation" xref: CiteXplore:17852699 "PubMed citation" xref: CiteXplore:8713354 "PubMed citation" is_a: CHEBI:24897 is_a: CHEBI:35356 is_a: CHEBI:46845 is_a: CHEBI:46848 relationship: has_role CHEBI:48279 relationship: is_conjugate_base_of CHEBI:64132 [Term] id: CHEBI:64164 name: N-methylquipazine def: "An aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites." [] synonym: "C14H17N3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOMWNUXPSJQSSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:887071 "Reaxys Registry Number" xref: CiteXplore:9290075 "PubMed citation" xref: ChEMBL:158349 "ChEMBL COMPOUND" xref: CiteXplore:15848758 "PubMed citation" xref: CiteXplore:2583244 "PubMed citation" xref: CiteXplore:10638822 "PubMed citation" xref: CiteXplore:9622544 "PubMed citation" is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:36709 is_a: CHEBI:36820 relationship: has_role CHEBI:35941 [Term] id: CHEBI:46846 name: piperazinone synonym: "piperazinones" RELATED [ChEBI:] is_a: CHEBI:26144 [Term] id: CHEBI:45225 name: (6R)-6-(\{[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy\}methyl)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)piperazin-2-one is_a: CHEBI:46846 is_a: CHEBI:46848 is_a: CHEBI:26513 [Term] id: CHEBI:45547 name: 1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl\}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one is_a: CHEBI:46846 is_a: CHEBI:46848 is_a: CHEBI:26513 [Term] id: CHEBI:46847 name: N-iminopiperazine synonym: "N-iminopiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 [Term] id: CHEBI:46848 name: N-arylpiperazine synonym: "N-arylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 [Term] id: CHEBI:10588 name: 1-(3-chlorophenyl)piperazine def: "A N-arylpiperazine that has formula C10H13ClN2." [] synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Chlorophenylpiperazine" RELATED [KEGG COMPOUND:] synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG COMPOUND:] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6640-24-0 "CAS Registry Number" xref: ChEMBL:105884 "ChEMBL COMPOUND" xref: KEGG COMPOUND:6640-24-0 "CAS Registry Number" xref: Beilstein:8409 "Beilstein Registry Number" xref: KEGG COMPOUND:C11738 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:46848 [Term] id: CHEBI:64055 name: 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline def: "A pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration." [] synonym: "CGS 12066B" RELATED [ChEBI:] synonym: "4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17F3N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LXFHSCDLMBZYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1362158 "PubMed citation" xref: CiteXplore:1645675 "PubMed citation" xref: CiteXplore:2255331 "PubMed citation" xref: CiteXplore:8223931 "PubMed citation" xref: CiteXplore:11224163 "PubMed citation" xref: CiteXplore:10607113 "PubMed citation" xref: CiteXplore:3496228 "PubMed citation" xref: CiteXplore:17392733 "PubMed citation" xref: Reaxys:4206934 "Reaxys Registry Number" xref: CiteXplore:11224442 "PubMed citation" xref: CiteXplore:7501681 "PubMed citation" xref: ChEMBL:136626 "ChEMBL COMPOUND" is_a: CHEBI:46848 is_a: CHEBI:37143 is_a: CHEBI:64056 relationship: has_role CHEBI:35941 [Term] id: CHEBI:45565 name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione def: "An oxopurine that has formula C18H23N6O2." [] synonym: "7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE" RELATED [PDBeChem:] synonym: "BDPX" RELATED [PDB:] synonym: "7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23N6O2" RELATED FORMULA [PDBeChem:] synonym: "Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFSMMXJBEBXTJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:499851 "ChEMBL COMPOUND" is_a: CHEBI:25810 is_a: CHEBI:26144 [Term] id: CHEBI:8247 name: pirenzepine def: "A benzodiazepine that has formula C19H21N5O2." [] synonym: "11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one" RELATED [ChemIDplus:] synonym: "pirenzepina" RELATED INN [ChemIDplus:] synonym: "pirenzepine" RELATED INN [ChEBI:] synonym: "pirenzepinum" RELATED INN [ChemIDplus:] synonym: "pirenzepine" RELATED INN [ChemIDplus:] synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHMFHUVIITRHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:628987 "Beilstein Registry Number" xref: KEGG COMPOUND:C07508 "KEGG COMPOUND" xref: ChemIDplus:28797-61-7 "CAS Registry Number" xref: Patent:FR1505795 "Patent" xref: ChEMBL:106772 "ChEMBL COMPOUND" xref: DrugBank:DB00670 "DrugBank" relationship: has_role CHEBI:49201 relationship: has_role CHEBI:48876 is_a: CHEBI:22720 is_a: CHEBI:26144 [Term] id: CHEBI:10119 name: ziprasidone def: "A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms." [] synonym: "ziprasidona" RELATED INN [ChEBI:] synonym: "ziprasidonum" RELATED INN [ChEBI:] synonym: "5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ziprasidone" RELATED INN [KEGG DRUG:] synonym: "ziprasidone" RELATED INN [ChEBI:] synonym: "Ziprasidone" EXACT [KEGG COMPOUND:] synonym: "C21H21ClN4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07568 "KEGG COMPOUND" xref: Patent:EP281309 "Patent" xref: ChEMBL:133664 "ChEMBL COMPOUND" xref: DrugBank:DB00246 "DrugBank" xref: Patent:US4831031 "Patent" xref: Wikipedia:Ziprasidone "Wikipedia" xref: Beilstein:6669199 "Beilstein Registry Number" xref: ChemIDplus:146939-27-7 "CAS Registry Number" xref: DrugBank:146939-27-7 "CAS Registry Number" xref: KEGG DRUG:D08687 "KEGG DRUG" xref: KEGG DRUG:146939-27-7 "CAS Registry Number" is_a: CHEBI:26144 is_a: CHEBI:48902 relationship: has_role CHEBI:35471 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48561 is_a: CHEBI:36683 is_a: CHEBI:24829 [Term] id: CHEBI:6950 name: mirtazapine def: "A tetracyclic antidepressant that has formula C17H19N3." [] synonym: "mirtazapinum" RELATED INN [ChEBI:] synonym: "mirtazapine" RELATED INN [ChEBI:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine" RELATED [ChemIDplus:] synonym: "mirtazapina" RELATED INN [ChEBI:] synonym: "Mirtazapine" EXACT [KEGG COMPOUND:] synonym: "C17H19N3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN2C(C1)c1ccccc1Cc1cccnc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2614406 "Patent" xref: ChemIDplus:61337-67-5 "CAS Registry Number" xref: Wikipedia:Mirtazapine "Wikipedia" xref: Beilstein:549345 "Beilstein Registry Number" xref: ChEMBL:127610 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C07570 "KEGG COMPOUND" xref: DrugBank:DB00370 "DrugBank" xref: KEGG DRUG:D00563 "KEGG DRUG" xref: Patent:US4062848 "Patent" is_a: CHEBI:35676 is_a: CHEBI:50940 is_a: CHEBI:26144 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:35474 [Term] id: CHEBI:64050 name: N-desmethylclozapine def: "A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist." [] synonym: "NDMC" RELATED [ChEBI:] synonym: "8-chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-desmethyl clozapine" RELATED [ChEBI:] synonym: "Norclozapine" RELATED [ChemIDplus:] synonym: "8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine" RELATED [ChemIDplus:] synonym: "Demethylclozapine" RELATED [ChemIDplus:] synonym: "Desmethylclozapine" RELATED [ChemIDplus:] synonym: "C17H17ClN4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNOSTQEZICQQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21712711 "PubMed citation" xref: CiteXplore:20156258 "PubMed citation" xref: CiteXplore:21658379 "PubMed citation" xref: ChEMBL:162934 "ChEMBL COMPOUND" xref: CiteXplore:21855612 "PubMed citation" xref: CiteXplore:21134422 "PubMed citation" xref: CiteXplore:21917240 "PubMed citation" xref: CiteXplore:21912901 "PubMed citation" xref: CiteXplore:21726287 "PubMed citation" xref: CiteXplore:21835172 "PubMed citation" xref: CiteXplore:20463634 "PubMed citation" xref: Reaxys:762289 "Reaxys Registry Number" xref: Wikipedia:Desmethylclozapine "Wikipedia" xref: ChemIDplus:6104-71-8 "CAS Registry Number" is_a: CHEBI:64051 is_a: CHEBI:26144 is_a: CHEBI:36683 relationship: has_role CHEBI:26619 relationship: has_role CHEBI:64054 relationship: has_role CHEBI:48279 [Term] id: CHEBI:38777 name: azetidines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:46959 name: N-acylazetidine synonym: "N-acylazetidines" RELATED [ChEBI:] is_a: CHEBI:38777 [Term] id: CHEBI:38044 name: trioxane synonym: "trioxanes" RELATED [ChEBI:] synonym: "trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:38042 name: cyamelide def: "A trioxane that has formula C3H3N3O3." [] synonym: "Cyamelid" RELATED [ChEBI:] synonym: "1,3,5-trioxane-2,4,6-triimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "N=c1oc(=N)oc(=N)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEDVXJKKOXLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:240323 "Gmelin Registry Number" is_a: CHEBI:38044 [Term] id: CHEBI:27909 name: paraldehyde alt_id: CHEBI:25854 alt_id: CHEBI:7920 def: "A trioxane that has formula C6H12O3." [] synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-trimethyl-2,4,6-trioxane" RELATED [ChemIDplus:] synonym: "2,4,6-trimethyl-s-trioxane" RELATED [ChemIDplus:] synonym: "acetaldehyde trimer" RELATED [NIST Chemistry WebBook:] synonym: "Paraldehyd" RELATED [ChemIDplus:] synonym: "paracetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Paral" RELATED [NIST Chemistry WebBook:] synonym: "paraacetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Paraldehyde" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(C)OC(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26743 "Gmelin Registry Number" xref: Beilstein:80142 "Beilstein Registry Number" xref: ChemIDplus:123-63-7 "CAS Registry Number" xref: ChEMBL:934627 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:123-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C07834 "KEGG COMPOUND" xref: KEGG COMPOUND:123-63-7 "CAS Registry Number" is_a: CHEBI:38044 [Term] id: CHEBI:38778 name: triazinanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38779 name: 1,3,5-triazinanes is_a: CHEBI:38778 [Term] id: CHEBI:19075 name: 1-nitro-1,3,5-triazinane-2,4-diol def: "A N-nitro compound that has formula C3H8N4O4." [] synonym: "1-nitro-1,3,5-triazinane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N4O4" RELATED FORMULA [ChEBI:] synonym: "OC1NCN(C(O)N1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JMWWDTMNMNLJEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0795 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O6." [] synonym: "Cyclonite" RELATED [ChemIDplus:] synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "Hexogen" RELATED [NIST Chemistry WebBook:] synonym: "C3H6N6O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:985564 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-82-4 "CAS Registry Number" xref: UM-BBD:c0639 "UM-BBD compID" xref: ChemIDplus:121-82-4 "CAS Registry Number" is_a: CHEBI:38779 is_a: CHEBI:38780 [Term] id: CHEBI:24557 name: 1,3,5-trinitroso-1,3,5-triazinane def: "A nitrosamine that has formula C3H6N6O3." [] synonym: "1,3,5-trinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "Trinitrosotrimethylenetriamine" RELATED [ChemIDplus:] synonym: "hexahydro-1,3,5-trinitroso-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "O=NN1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HFWOSHMLDRSIDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13980-04-6 "CAS Registry Number" xref: Beilstein:14853 "Beilstein Registry Number" xref: UM-BBD:c0642 "UM-BBD compID" xref: NIST Chemistry WebBook:13980-04-6 "CAS Registry Number" xref: ChEMBL:375999 "ChEMBL COMPOUND" is_a: CHEBI:38779 is_a: CHEBI:35803 [Term] id: CHEBI:24558 name: 1-nitro-3,5-dinitroso-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O4." [] synonym: "hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "1-nitro-3,5-dinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N6O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLUHUHPTTZBCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0641 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 is_a: CHEBI:35803 [Term] id: CHEBI:24559 name: 1,3-dinitro-5-nitroso-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O5." [] synonym: "1,3-dinitro-5-nitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOSVOOKTCVILPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0640 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 is_a: CHEBI:35803 [Term] id: CHEBI:30261 name: 1,3,5-triazinane-1,3,5-triol def: "A 1,3,5-triazinane that has formula C3H9N3O3." [] synonym: "1,3,5-triazinane-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3O3" RELATED FORMULA [ChEBI:] synonym: "ON1CN(O)CN(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OQNZZNCBHGKBDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:601446 "Gmelin Registry Number" xref: Beilstein:107770 "Beilstein Registry Number" is_a: CHEBI:38779 [Term] id: CHEBI:33015 name: 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione def: "A 1,3,5-triazinane that has formula C3Cl3N3O3." [] synonym: "1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Symclosene" RELATED [ChemIDplus:] synonym: "trichlorocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "trichloroisocyanuric acid" RELATED [ChemIDplus:] synonym: "trichloroiminocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "C3Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11" RELATED InChI [ChEBI:] synonym: "InChIKey=YRIZYWQGELRKNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:202022 "Beilstein Registry Number" xref: ChemIDplus:87-90-1 "CAS Registry Number" xref: NIST Chemistry WebBook:87-90-1 "CAS Registry Number" xref: ChEMBL:1179599 "ChEMBL COMPOUND" xref: Gmelin:240759 "Gmelin Registry Number" is_a: CHEBI:38779 is_a: CHEBI:36683 [Term] id: CHEBI:38781 name: thiadiazinane synonym: "thiadiazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:38782 name: pentathiepanes is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:38783 name: arsolanes is_a: CHEBI:33406 is_a: CHEBI:25693 [Term] id: CHEBI:38788 name: tetrazocane synonym: "tetrazocanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:33176 name: octogen def: "A tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group." [] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetrazocane" RELATED [IUPAC:] synonym: "octogen" EXACT [ChemIDplus:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine" RELATED [NIST Chemistry WebBook:] synonym: "cyclotetramethylene tetranitramine" RELATED [NIST Chemistry WebBook:] synonym: "HMX" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "tetramethylenetetranitramine" RELATED [NIST Chemistry WebBook:] synonym: "C4H8N8O8" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZGLIIJVICEWHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21087822 "PubMed citation" xref: CiteXplore:20188417 "PubMed citation" xref: Beilstein:361386 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2691-41-0 "CAS Registry Number" xref: Wikipedia:HMX "Wikipedia" xref: CiteXplore:20012743 "PubMed citation" xref: ChemIDplus:2691-41-0 "CAS Registry Number" is_a: CHEBI:38788 is_a: CHEBI:38780 relationship: has_role CHEBI:63490 [Term] id: CHEBI:38791 name: azocanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38823 name: diazepane synonym: "diazepanes" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:46948 name: diazepanone synonym: "diazepanones" RELATED [ChEBI:] is_a: CHEBI:38823 [Term] id: CHEBI:39430 name: dioxolane synonym: "dioxolanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:39192 name: dithiolanes is_a: CHEBI:38106 is_a: CHEBI:25693 [Term] id: CHEBI:7521 name: nereistoxin def: "Toxin isolated from marine segmented worm, Lumbriconereis heterodopa." [] synonym: "N,N-dimethyl-1,2-dithiolan-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nereistoxin" EXACT [KEGG COMPOUND:] synonym: "C5H11NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSOOGBGKEWZRIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1421129 "Beilstein Registry Number" xref: KEGG COMPOUND:C11474 "KEGG COMPOUND" xref: ChemIDplus:1631-58-9 "CAS Registry Number" xref: KEGG COMPOUND:1631-58-9 "CAS Registry Number" relationship: has_role CHEBI:27026 is_a: CHEBI:39192 [Term] id: CHEBI:46685 name: oxadiazole synonym: "oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46809 name: 1,2,4-oxadiazole synonym: "1,2,4-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 [Term] id: CHEBI:1428 name: 3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole is_a: CHEBI:36683 is_a: CHEBI:46809 [Term] id: CHEBI:41400 name: ethyl \{(1S)-5-amino-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl\}carbamate is_a: CHEBI:46809 is_a: CHEBI:46940 [Term] id: CHEBI:46810 name: 1,3,4-oxadiazole synonym: "1,3,4-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 [Term] id: CHEBI:44722 name: 2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C9H14N2O6." [] synonym: "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE" RELATED [PDBeChem:] synonym: "(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N2O6" RELATED FORMULA [ChEBI:] synonym: "Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCSFWJQLIPWUFZ-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OX2 "PDBeChem" xref: ChEMBL:656948 "ChEMBL COMPOUND" is_a: CHEBI:20857 is_a: CHEBI:46810 [Term] id: CHEBI:963 name: 2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C13H9ClN2OS." [] synonym: "2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole" EXACT [ChEBI:] synonym: "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole" RELATED [KEGG COMPOUND:] synonym: "C13H9ClN2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYQPKTVZBOSKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11570 "KEGG COMPOUND" is_a: CHEBI:26961 is_a: CHEBI:36683 is_a: CHEBI:46810 [Term] id: CHEBI:45879 name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone is_a: CHEBI:46810 [Term] id: CHEBI:40187 name: 5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl\}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine is_a: CHEBI:46810 is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:37142 [Term] id: CHEBI:64070 name: 2-(3-methoxybenzyl)-5-[5-(2-thienyl)-2-thienyl]-1,3,4-oxadiazole def: "A 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively." [] synonym: "2-[(3-methoxyphenyl)methyl]-5-[5-(thiophen-2-yl)thiophen-2-yl]-1,3,4-oxadiazole" RELATED [SUBMITTER:] synonym: "2-(2,2'-bithiophen-5-yl)-5-(4-methoxybenzyl)-1,3,4-oxadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "ZINC01035273" RELATED [SUBMITTER:] synonym: "Maybridge4_001897" RELATED [SUBMITTER:] synonym: "HTS11125" RELATED [SUBMITTER:] synonym: "C18H14N2O2S2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14N2O2S2/c1-21-13-6-4-12(5-7-13)11-17-19-20-18(22-17)16-9-8-15(24-16)14-3-2-10-23-14/h2-10H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAMAHTOJCQGHIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21277283 "PubMed citation" is_a: CHEBI:46810 is_a: CHEBI:19281 [Term] id: CHEBI:46815 name: 1,2,5-oxadiazole synonym: "1,2,5-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 [Term] id: CHEBI:46808 name: oxadiazolidine synonym: "oxadiazolidines" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46926 name: dioxanes is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:46949 name: thiadiazepane synonym: "thiadiazepanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46952 name: oxazinane synonym: "oxazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38785 name: morpholines def: "Any compound containing morpholine as part of its structure." [] is_a: CHEBI:46952 [Term] id: CHEBI:36583 name: 4-(dioxo-lambda(6)-sulfanyl)morpholine def: "A morpholine that has formula C4H9NO3S." [] synonym: "4-(dioxo-lambda(6)-sulfanyl)morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(dioxidosulfanyl)morpholine" RELATED [ChEBI:] synonym: "C4H9NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]S(=O)(=O)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UJGSPQGOMONRFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38785 [Term] id: CHEBI:45701 name: morpholin-4-ylsulfonyl group alt_id: CHEBI:45697 alt_id: CHEBI:36582 synonym: "N-SULFONYLMORPHOLINE" RELATED [PDBeChem:] synonym: "morpholin-4-ylsulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-SULPHONYLMORPHOLINE" RELATED [PDBeChem:] synonym: "C4H8NO3S" RELATED FORMULA [ChEBI:] xref: PDBeChem:SOT "PDBeChem" relationship: is_substituent_group_from CHEBI:36583 is_a: CHEBI:24433 [Term] id: CHEBI:8357 name: pramocaine def: "A morpholine that has formula C17H27NO3." [] synonym: "4-[3-(4-butoxyphenoxy)propyl]morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-butoxyphenyl gamma-morpholinopropyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Pramocaine" EXACT [KEGG COMPOUND:] synonym: "Pramoxine" RELATED [KEGG COMPOUND:] synonym: "proxazocain" RELATED [NIST Chemistry WebBook:] synonym: "pramocainum" RELATED [ChemIDplus:] synonym: "gamma-morpholinopropyl 4-n-butoxyphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOc1ccc(OCCCN2CCOCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQKXQSGTHWVTAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:309224 "ChEMBL COMPOUND" xref: ChemIDplus:140-65-8 "CAS Registry Number" xref: Beilstein:239059 "Beilstein Registry Number" xref: KEGG COMPOUND:C07892 "KEGG COMPOUND" xref: KEGG COMPOUND:140-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:140-65-8 "CAS Registry Number" xref: Wikipedia:Pramocaine "Wikipedia" relationship: has_role CHEBI:36333 is_a: CHEBI:38785 [Term] id: CHEBI:38827 name: 11-(perfluorohexyl)undecyl dimorpholinophosphinate def: "A phosphinamidate that has formula C25H38F13O4N2P." [] synonym: "(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester" RELATED [ChemIDplus:] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H11DMP" RELATED [ChEBI:] synonym: "C25H38F13O4N2P" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NENILPRVDJSLAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134051-91-5 "CAS Registry Number" relationship: has_role CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38790 name: 11-(perfluorooctyl)undecyl dimorpholinophosphinate def: "A phosphinamidate that has formula C27H38F17N2O4P." [] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "F8H11DMP" RELATED [ChEBI:] synonym: "(11-(F-Octyl)undecyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "Phosphinic acid, di-4-morpholinyl-, 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl ester" RELATED [ChemIDplus:] synonym: "C27H38F17N2O4P" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGZHCRJKAFRED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134051-92-6 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_role CHEBI:38828 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38840 name: 2-(perfluorohexyl)ethyl dimorpholinophosphinate def: "A phosphinamidate that has formula C16H20F13O4N2P." [] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester" RELATED [ChemIDplus:] synonym: "F6H2DMP" RELATED [ChEBI:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-(F-Hexyl)ethyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "C16H20F13O4N2P" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWNYBRHKQPGRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134051-89-1 "CAS Registry Number" xref: Beilstein:4833103 "Beilstein Registry Number" relationship: has_role CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38841 name: 2-(perfluorooctyl)ethyl dimorpholinophosphinate def: "A phosphinamidate that has formula C18H20F17N2O4P." [] synonym: "(2-(F-Octyl)ethyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester" RELATED [ChemIDplus:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [ChEBI:] synonym: "F8H2DMP" RELATED [ChEBI:] synonym: "C18H20F17N2O4P" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEOSTPXSODLJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134051-90-4 "CAS Registry Number" xref: Beilstein:4835274 "Beilstein Registry Number" relationship: has_role CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:39010 name: MES relationship: has_role CHEBI:39011 is_a: CHEBI:38785 [Term] id: CHEBI:39408 name: 2-(N-morpholiniumyl)ethanesulfonate alt_id: CHEBI:39008 alt_id: CHEBI:44084 alt_id: CHEBI:39009 def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-morpholin-4-ium-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(morpholin-4-ium-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MES "PDBeChem" is_a: CHEBI:27369 relationship: is_conjugate_acid_of CHEBI:39006 relationship: is_tautomer_of CHEBI:39005 is_a: CHEBI:39010 [Term] id: CHEBI:39074 name: MOPS relationship: has_role CHEBI:39011 is_a: CHEBI:38785 [Term] id: CHEBI:39075 name: 3-(N-morpholino)propanesulfonate def: "A MOPS that has formula C7H14NO4S." [] synonym: "3-morpholin-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2535461 "Gmelin Registry Number" is_a: CHEBI:39074 relationship: is_conjugate_base_of CHEBI:44115 relationship: is_conjugate_base_of CHEBI:39076 [Term] id: CHEBI:39076 name: 3-(N-morpholiniumyl)propanesulfonate def: "A MOPS that has formula C7H15NO4S." [] synonym: "3-morpholin-4-ium-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCCS([O-])(=O)=O)CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39074 relationship: is_conjugate_acid_of CHEBI:39075 relationship: is_tautomer_of CHEBI:44115 [Term] id: CHEBI:49668 name: gefitinib alt_id: CHEBI:38917 alt_id: CHEBI:49667 def: "A quinazoline that has formula C22H24ClFN4O3." [] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline" RELATED [ChemIDplus:] synonym: "Gefitinib" EXACT [ChemIDplus:] synonym: "Iressa" RELATED [ChemIDplus:] synonym: "ZD 1839" RELATED [ChemIDplus:] synonym: "C22H24ClFN4O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=XGALLCVXEZPNRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Gefitinib "Wikipedia" xref: ChEMBL:188232 "ChEMBL COMPOUND" xref: ChemIDplus:184475-35-2 "CAS Registry Number" xref: PDBeChem:IRE "PDBeChem" relationship: has_role CHEBI:37699 relationship: has_role CHEBI:35610 is_a: CHEBI:38530 is_a: CHEBI:38785 [Term] id: CHEBI:39084 name: linkable gefitinib analogue def: "An analogue of gefitinib in which the morpholino group is replaced by NH2." [] synonym: "6-(3-aminopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClFN4O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=IJCUTMPLJMWBTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:18301260 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:49668 is_a: CHEBI:38530 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:43783 name: 2-morpholin-4-yl-7-phenyl-4H-chromen-4-one is_a: CHEBI:23238 is_a: CHEBI:38785 [Term] id: CHEBI:40211 name: 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one is_a: CHEBI:46985 is_a: CHEBI:38785 is_a: CHEBI:35716 [Term] id: CHEBI:46101 name: 5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine is_a: CHEBI:38530 is_a: CHEBI:38785 [Term] id: CHEBI:42272 name: 2-morpholin-4-ylethylamine is_a: CHEBI:38785 [Term] id: CHEBI:45393 name: rifamycin CGP 4832 is_a: CHEBI:38163 is_a: CHEBI:38785 [Term] id: CHEBI:50148 name: fenpropimorph def: "A morpholine that has formula C20H33NO." [] synonym: "Mistral" RELATED BRAND_NAME [ChemIDplus:] synonym: "Corbel" RELATED BRAND_NAME [ChemIDplus:] synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [NIST Chemistry WebBook:] synonym: "4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE2656747 "Patent" xref: NIST Chemistry WebBook:67306-03-0 "CAS Registry Number" xref: ChemIDplus:67306-03-0 "CAS Registry Number" xref: Beilstein:884766 "Beilstein Registry Number" is_a: CHEBI:38785 relationship: has_role CHEBI:24127 [Term] id: CHEBI:50145 name: cis-fenpropimorph def: "A fenpropimorph that has formula C20H33NO." [] synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" RELATED [ChemIDplus:] synonym: "fenpropimorph" RELATED [ChemIDplus:] synonym: "fenpropimorph cis-form" RELATED [ChemIDplus:] synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "fenpropimorphe" RELATED [ChemIDplus:] synonym: "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-ALOPSCKCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:884767 "Beilstein Registry Number" xref: ChEMBL:416299 "ChEMBL COMPOUND" xref: ChemIDplus:67564-91-4 "CAS Registry Number" is_a: CHEBI:50148 [Term] id: CHEBI:50146 name: (S)-cis-fenpropimorph def: "A cis-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-YESZJQIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5340026 "Beilstein Registry Number" is_a: CHEBI:50145 relationship: is_enantiomer_of CHEBI:50147 [Term] id: CHEBI:50147 name: (R)-cis-fenpropimorph def: "A cis-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-ZACQAIPSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8152974 "Beilstein Registry Number" is_a: CHEBI:50145 relationship: is_enantiomer_of CHEBI:50146 [Term] id: CHEBI:50149 name: trans-fenpropimorph synonym: "rel-(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] xref: Beilstein:6769025 "Beilstein Registry Number" is_a: CHEBI:50148 [Term] id: CHEBI:50150 name: (2R,6R)-fenpropimorph def: "A trans-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [ChEBI:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-YJEKIOLLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50149 [Term] id: CHEBI:50153 name: (2S,6S)-fenpropimorph def: "A trans-fenpropimorph that has formula C20H33NO." [] synonym: "(2S,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-BSOSBYQFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50149 [Term] id: CHEBI:52095 name: morpholine N-oxide synonym: "morpholine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 is_a: CHEBI:38785 [Term] id: CHEBI:52093 name: N-methylmorpholine N-oxide def: "A morpholine N-oxide that has formula C5H11NO2." [] synonym: "4-Methylmorpholine N-oxide" RELATED [ChemIDplus:] synonym: "4-Methylmorpholine-4-oxide" RELATED [ChEBI:] synonym: "N-Methylmorpholine 4-oxide" RELATED [NIST Chemistry WebBook:] synonym: "NMO" RELATED [SUBMITTER:] synonym: "N-Methylmorpholine oxide" RELATED [NIST Chemistry WebBook:] synonym: "4-methylmorpholine 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN1(=O)CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTLOKWAGJYHHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507437 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7529-22-8 "CAS Registry Number" xref: ChemIDplus:7529-22-8 "CAS Registry Number" is_a: CHEBI:52095 [Term] id: CHEBI:52110 name: DND-167 dye def: "A morpholine that has formula C24H28N2O2." [] synonym: "LysoSensor Blue DND-167" RELATED [ChEBI:] synonym: "4,4'-(anthracene-9,10-diyldimethanediyl)dimorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28N2O2" RELATED FORMULA [ChEBI:] synonym: "C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLLFXWZDQHOGLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:835343 "ChEMBL COMPOUND" xref: Beilstein:336905 "Beilstein Registry Number" is_a: CHEBI:38785 relationship: has_role CHEBI:51217 [Term] id: CHEBI:55482 name: 4-(2-nitrobutyl)morpholine def: "Morpholine substituted at nitrogen by a 2-nitrobutyl group." [] synonym: "N-(2-Nitrobutyl)morpholine" RELATED [ChemIDplus:] synonym: "4-(2-nitrobutyl)-morpholine" RELATED [ChEBI:] synonym: "4-(2-nitrobutyl)morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHVWDKJTDUZRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2224-44-4 "CAS Registry Number" xref: CiteXplore:8930473 "PubMed citation" xref: Beilstein:149001 "Beilstein Registry Number" is_a: CHEBI:38785 relationship: has_role CHEBI:33281 [Term] id: CHEBI:55483 name: 4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine def: "A bismorpholine compound consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane." [] synonym: "4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)bismorpholine" RELATED [ChemIDplus:] synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)-bis morpholine" RELATED [ChEBI:] synonym: "4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine" RELATED [ChemIDplus:] synonym: "C13H25N3O4" RELATED FORMULA [ChEBI:] synonym: "CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPGDDCOXMUFUCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8930473 "PubMed citation" xref: ChemIDplus:1854-23-5 "CAS Registry Number" is_a: CHEBI:38785 is_a: CHEBI:35716 [Term] id: CHEBI:59053 name: N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide def: "A carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents." [] synonym: "1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide" RELATED [ChemIDplus:] synonym: "N-cyclohexyl-N'-(2-morpholin-4-ylethyl)methanediimine" RELATED [ChEBI:] synonym: "1-Cmec" RELATED [ChemIDplus:] synonym: "N-cyclohexyl-N'-[2-(morpholin-4-yl)ethyl]carbodiimide" EXACT IUPAC_NAME [IUPAC:] synonym: "CMCT" RELATED [SUBMITTER:] synonym: "C13H23N3O" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)N=C=NCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNPOFXIBHOVFFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:196522 "Beilstein Registry Number" xref: ChemIDplus:15580-20-8 "CAS Registry Number" xref: ChEMBL:1221031 "ChEMBL COMPOUND" is_a: CHEBI:53091 is_a: CHEBI:38785 relationship: has_role CHEBI:50684 [Term] id: CHEBI:599440 name: amorolfine alt_id: CHEBI:31779 def: "A morpholine derivative which is used topically as an antifungal agent; inhibits the action of squalene monooxygenase, D14 reductase and D7-D8 isomerase. Also the active ingredient in nail lacquer." [] synonym: "amorolfinum" RELATED INN [ChemIDplus:] synonym: "meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChEBI:] synonym: "amorolfine" RELATED INN [KEGG DRUG:] synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:] synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "amorolfina" RELATED INN [ChemIDplus:] synonym: "(+-)-cis-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChemIDplus:] synonym: "C21H35NO" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+" RELATED InChI [ChEBI:] synonym: "InChIKey=MQHLMHIZUIDKOO-AYHJJNSGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:78613-35-1 "CAS Registry Number" xref: KEGG DRUG:D02923 "KEGG DRUG" xref: ChEMBL:17620378 "PubMed citation" xref: KEGG DRUG:78613-35-1 "CAS Registry Number" xref: Beilstein:8154195 "Beilstein Registry Number" is_a: CHEBI:38785 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:59285 [Term] id: CHEBI:61399 name: canertinib def: "A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position." [] synonym: "canertinib" RELATED INN [ChemIDplus:] synonym: "CI-1033" RELATED [ChEBI:] synonym: "N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25ClFN5O3" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=OMZCMEYTWSXEPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:267243-28-7 "CAS Registry Number" xref: CiteXplore:11706399 "PubMed citation" xref: ChEMBL:141764 "ChEMBL COMPOUND" xref: CiteXplore:15534081 "PubMed citation" is_a: CHEBI:38530 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:35610 is_a: CHEBI:38785 [Term] id: CHEBI:44827 name: (4S,5R,6S)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol is_a: CHEBI:46952 [Term] id: CHEBI:46954 name: thiazinane synonym: "thiazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:36393 name: thiomorpholines is_a: CHEBI:46954 [Term] id: CHEBI:46986 name: azepanes is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:45941 name: 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct is_a: CHEBI:38669 is_a: CHEBI:46986 [Term] id: CHEBI:46942 name: oxanes synonym: "tetrahydropyrans" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:47918 name: diazepine synonym: "diazepines" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:41292 name: 1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one is_a: CHEBI:47918 is_a: CHEBI:21731 [Term] id: CHEBI:59071 name: homofenazine def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position." [] synonym: "Homofenazina" RELATED [ChemIDplus:] synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol" RELATED [ChemIDplus:] synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepin-1-ethanol" RELATED [ChemIDplus:] synonym: "Homofenazinum" RELATED [ChemIDplus:] synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1,4-diazepan-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "homofenazine" RELATED INN [ChemIDplus:] synonym: "C23H28F3N3OS" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOHNHQLZFYCAEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" xref: Beilstein:632868 "Beilstein Registry Number" xref: ChemIDplus:3833-99-6 "CAS Registry Number" is_a: CHEBI:38093 is_a: CHEBI:37143 relationship: has_role CHEBI:37930 is_a: CHEBI:47918 relationship: has_role CHEBI:35474 [Term] id: CHEBI:48101 name: selenazole synonym: "selenazoles" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:48102 [Term] id: CHEBI:48105 name: azepine synonym: "azepines" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:48224 name: thiolane synonym: "thiolanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:48865 name: thiadiazolidine synonym: "thiadiazolidines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:50990 name: thiazolidenediones is_a: CHEBI:48865 [Term] id: CHEBI:8228 name: pioglitazone def: "A thiazolidenedione that has formula C19H20N2O3S." [] synonym: "5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "pioglitazona" RELATED INN [ChemIDplus:] synonym: "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "pioglitazonum" RELATED INN [ChemIDplus:] synonym: "pioglitazone" RELATED INN [ChemIDplus:] synonym: "Pioglitazone" EXACT [KEGG COMPOUND:] synonym: "C19H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3595485 "Beilstein Registry Number" xref: KEGG COMPOUND:C07675 "KEGG COMPOUND" xref: Wikipedia:Pioglitazone "Wikipedia" xref: Patent:EP193256 "Patent" xref: DrugBank:DB01132 "DrugBank" xref: Patent:US4687777 "Patent" xref: ChEMBL:119737 "ChEMBL COMPOUND" xref: ChemIDplus:111025-46-8 "CAS Registry Number" xref: KEGG COMPOUND:111025-46-8 "CAS Registry Number" is_a: CHEBI:50990 relationship: has_role CHEBI:50864 [Term] id: CHEBI:50991 name: thiazolidenedione synonym: "thiazolidenedione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:50990 [Term] id: CHEBI:50992 name: 1,3-thiazolidine-2,4-dione def: "A thiazolidenedione that has formula C3H3NO2S." [] synonym: "2,4-dioxothiazolidine" RELATED [ChemIDplus:] synonym: "2,4-thiazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "2,4(3H,5H)-thiazoledione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] synonym: "O=C1CSC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOBPZXTWZATXDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:235405 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2295-31-0 "CAS Registry Number" xref: ChemIDplus:2295-31-0 "CAS Registry Number" xref: Gmelin:101158 "Gmelin Registry Number" xref: Beilstein:110700 "Beilstein Registry Number" is_a: CHEBI:50991 [Term] id: CHEBI:50993 name: 1,3-thiazolidine-2,5-dione def: "A thiazolidenedione that has formula C3H3NO2S." [] synonym: "1,3-thiazolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] synonym: "O=C1CNC(=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=STHGEDCARBQXMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:110583 "Beilstein Registry Number" is_a: CHEBI:50991 [Term] id: CHEBI:48893 name: thiazepine synonym: "thiazepines" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48897 name: thiazepane synonym: "thiazepanes" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48898 name: oxadiazane synonym: "oxadiazanes" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:48901 name: thiazoles is_a: CHEBI:25693 is_a: CHEBI:38179 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:38418 name: 1,3-thiazole alt_id: CHEBI:38417 alt_id: CHEBI:26949 synonym: "1,3-thiazoles" RELATED [ChEBI:] is_a: CHEBI:48901 [Term] id: CHEBI:22990 name: camalexin def: "An indole with a thiazole group substituted at position 3." [] synonym: "3-(1,3-thiazol-2-yl)-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "3-thiazol-2'-yl-indole" RELATED [MetaCyc:] synonym: "C11H8N2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(-c2nccs2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYODIJVWGPRBGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:504538 "ChEMBL COMPOUND" xref: Beilstein:4310041 "Beilstein Registry Number" xref: MetaCyc:THIAZOL-YL-INDOLE "MetaCyc" xref: CiteXplore:19567706 "PubMed citation" is_a: CHEBI:24797 is_a: CHEBI:38418 relationship: has_role CHEBI:26619 [Term] id: CHEBI:48879 name: bi-1,3-thiazole synonym: "bi-1,3-thiazoles" RELATED [ChEBI:] is_a: CHEBI:36820 is_a: CHEBI:38418 [Term] id: CHEBI:45777 name: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one is_a: CHEBI:37143 is_a: CHEBI:38418 [Term] id: CHEBI:45987 name: 2,3,4-trimethyl-1,3-thiazol-3-ium is_a: CHEBI:38418 [Term] id: CHEBI:46092 name: 2-[(1R)-1-methylpropyl]-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:39753 name: 4-methyl-1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:39750 name: 2-amino-5-methyl-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:40782 name: 1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:40889 name: 4,5-dihydro-1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:39187 name: 2-chlorothiazole def: "A 1,3-thiazole that has formula C3H2ClNS." [] synonym: "2-chloro-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorothiazole" EXACT [ChemIDplus:] synonym: "C3H2ClNS" RELATED FORMULA [ChEBI:] synonym: "Clc1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLEYVGWAORGTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:105723 "Beilstein Registry Number" xref: ChemIDplus:3034-52-4 "CAS Registry Number" is_a: CHEBI:38418 is_a: CHEBI:36683 [Term] id: CHEBI:46140 name: 3,4,5-trimethyl-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:42287 name: 3,4-dimethyl-1,3-thiazolium is_a: CHEBI:38418 [Term] id: CHEBI:39920 name: 3-methyl-1,3-thiazolium is_a: CHEBI:38418 [Term] id: CHEBI:42432 name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is_a: CHEBI:46733 is_a: CHEBI:38418 [Term] id: CHEBI:41225 name: \{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl\}(4-methoxyphenyl)methanone is_a: CHEBI:38418 [Term] id: CHEBI:44799 name: (4-\{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl\}-1,3-thiazol-2-yl)methanol is_a: CHEBI:38530 is_a: CHEBI:38418 [Term] id: CHEBI:47267 name: 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38418 [Term] id: CHEBI:65024 name: 3-hydroxy-3-(thiazol-2-yl)indolin-2-one synonym: "OC1(C(=O)Nc2ccccc12)c1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BURKMBCVRAOKIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38418 is_a: CHEBI:31697 relationship: has_role CHEBI:26619 [Term] id: CHEBI:17957 name: 5-(2-hydroxyethyl)-4-methylthiazole alt_id: CHEBI:12021 alt_id: CHEBI:46320 alt_id: CHEBI:12086 alt_id: CHEBI:20522 alt_id: CHEBI:12022 alt_id: CHEBI:2011 def: "A 1,3-thiazole that has formula C6H9NOS." [] synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [ChEBI:] synonym: "5-(2-Hydroxyethyl)-4-methylthiazole" EXACT [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "C6H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncsc1CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04294 "KEGG COMPOUND" xref: KEGG COMPOUND:137-00-8 "CAS Registry Number" is_a: CHEBI:38418 [Term] id: CHEBI:35626 name: 4-methylthiazole def: "A 1,3-thiazole that has formula C4H5NS." [] synonym: "4-methyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NS" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:693-95-8 "CAS Registry Number" xref: ChEMBL:1090830 "ChEMBL COMPOUND" xref: ChemIDplus:693-95-8 "CAS Registry Number" is_a: CHEBI:38418 [Term] id: CHEBI:48902 name: 1,2-thiazole synonym: "1,2-thiazoles" RELATED [ChEBI:] synonym: "isothiazoles" RELATED [ChEBI:] is_a: CHEBI:48901 [Term] id: CHEBI:50590 name: siloles is_a: CHEBI:25693 [Term] id: CHEBI:51261 name: triazolines def: "Molecules containing a triazoline skeleton." [] is_a: CHEBI:25693 [Term] id: CHEBI:51260 name: triazoline synonym: "C2H5N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51261 [Term] id: CHEBI:51258 name: 1,2,3-triazoline def: "A member of the 1,2,3-triazolines that has formula C2H5N3." [] synonym: "4,5-dihydro-1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N3" RELATED FORMULA [ChEBI:] synonym: "C1CN=NN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=GBLQGXFTPLQBTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51260 is_a: CHEBI:59929 [Term] id: CHEBI:51259 name: 1,2,4-triazoline def: "A member of the 1,2,4-triazolines that has formula C2H5N3." [] synonym: "2,3-dihydro-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N3" RELATED FORMULA [ChEBI:] synonym: "C1NNC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLFRFTXXMZSND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51260 is_a: CHEBI:59926 [Term] id: CHEBI:59926 name: 1,2,4-triazolines def: "Compounds with a 1,2,4-triazoline skeleton." [] is_a: CHEBI:51261 [Term] id: CHEBI:59929 name: 1,2,3-triazolines def: "Compounds with a 1,2,3-triazoline skeleton." [] is_a: CHEBI:51261 [Term] id: CHEBI:51262 name: triazolidines def: "Molecules containing a triazolidine skeleton." [] is_a: CHEBI:25693 [Term] id: CHEBI:51263 name: triazolidine synonym: "C2H7N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51262 [Term] id: CHEBI:51264 name: 1,2,3-triazolidine def: "A member of the 1,2,3-triazolidines that has formula C2H7N3." [] synonym: "1,2,3-triazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7N3" RELATED FORMULA [ChEBI:] synonym: "C1CNNN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZJJNBYJDFQHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51263 is_a: CHEBI:59932 [Term] id: CHEBI:51265 name: 1,2,4-triazolidine def: "A triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups" [] synonym: "tetrahydro-1,2,4-triazole" RELATED [ChEBI:] synonym: "1,2,4-triazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7N3" RELATED FORMULA [ChEBI:] synonym: "C1NCNN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNBQDDAKLKODPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2003191115 "Patent" xref: Patent:US2003212054 "Patent" xref: Reaxys:14158208 "Reaxys Registry Number" xref: Patent:US2003195201 "Patent" is_a: CHEBI:51263 is_a: CHEBI:59931 [Term] id: CHEBI:59931 name: 1,2,4-triazolidines def: "Compounds with a 1,2,4-triazolidine skeleton." [] is_a: CHEBI:51262 [Term] id: CHEBI:59932 name: 1,2,3-triazolidines def: "Compounds with a 1,2,3-triazolidine skeleton." [] is_a: CHEBI:51262 [Term] id: CHEBI:51627 name: diazirines def: "Monocyclic compounds containing a diazirine ring." [] is_a: CHEBI:25693 [Term] id: CHEBI:51652 name: dithianes def: "Compounds containing a dithiane skeleton" [] is_a: CHEBI:25693 [Term] id: CHEBI:16912 name: trans-1,2-dithiane-4,5-diol alt_id: CHEBI:7834 alt_id: CHEBI:14715 synonym: "rel-(4R,5R)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dithiane-4,5-diol" EXACT [ChemIDplus:] synonym: "trans-4,5-dihydroxy-1,2-dithiane" RELATED [ChemIDplus:] synonym: "Oxidized dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "oxidized dithiothreitol" RELATED [UniProt:] synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:14193-38-5 "CAS Registry Number" xref: Beilstein:4125743 "Beilstein Registry Number" xref: KEGG COMPOUND:51621-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01119 "KEGG COMPOUND" is_a: CHEBI:35489 is_a: CHEBI:51652 [Term] id: CHEBI:42147 name: (4R,5R)-1,2-dithiane-4,5-diol alt_id: CHEBI:42144 alt_id: CHEBI:32884 def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." [] synonym: "DITHIANE DIOL" RELATED [PDBeChem:] synonym: "(4R,5R)-1,2-dithiane-4,5-diol" EXACT [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CSSC[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DTD "PDBeChem" xref: Beilstein:5726667 "Beilstein Registry Number" is_a: CHEBI:16912 relationship: is_enantiomer_of CHEBI:41837 [Term] id: CHEBI:41837 name: (4S,5S)-1,2-dithiane-4,5-diol alt_id: CHEBI:41830 alt_id: CHEBI:32883 def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." [] synonym: "(4S,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:D1D "PDBeChem" xref: Beilstein:1280351 "Beilstein Registry Number" is_a: CHEBI:16912 relationship: is_enantiomer_of CHEBI:42147 [Term] id: CHEBI:53123 name: diazoline def: "An five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond." [] synonym: "diazolines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:53095 name: imidazolines def: "Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position." [] is_a: CHEBI:53123 [Term] id: CHEBI:53094 name: imidazoline def: "An imidazoline compound having the double bond at the 2-position." [] synonym: "4,5-Dihydro-1H-imidazole" RELATED [ChemIDplus:] synonym: "4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Imidazoline" RELATED [ChemIDplus:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "C1CN=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=MTNDZQHUAFNZQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:103920 "Beilstein Registry Number" xref: ChemIDplus:504-75-6 "CAS Registry Number" xref: Gmelin:2431371 "Gmelin Registry Number" is_a: CHEBI:53095 [Term] id: CHEBI:2788 name: apraclonidine def: "An imidazoline compound having a 4-amino-2,6-dichloroanilino group at the 2-position." [] synonym: "apraclonidine" RELATED INN [KEGG DRUG:] synonym: "apraclonidinum" RELATED INN [DrugBank:] synonym: "apraclonidina" RELATED INN [DrugBank:] synonym: "4-Aminoclonidine" RELATED [ChemIDplus:] synonym: "2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10Cl2N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00964 "DrugBank" xref: Beilstein:5436106 "Beilstein Registry Number" xref: KEGG COMPOUND:C07668 "KEGG COMPOUND" xref: Wikipedia:Apraclonidine "Wikipedia" xref: ChemIDplus:66711-21-5 "CAS Registry Number" xref: KEGG DRUG:D07461 "KEGG DRUG" xref: KEGG DRUG:66711-21-5 "CAS Registry Number" xref: DrugBank:66711-21-5 "CAS Registry Number" xref: Patent:US4517199 "Patent" xref: KEGG COMPOUND:66711-21-5 "CAS Registry Number" xref: ChEMBL:127495 "ChEMBL COMPOUND" is_a: CHEBI:53095 is_a: CHEBI:36683 relationship: has_role CHEBI:35569 relationship: has_role CHEBI:39456 [Term] id: CHEBI:28674 name: tetrahydrozoline alt_id: CHEBI:9491 alt_id: CHEBI:26927 def: "An imidazoline that has formula C13H16N2." [] synonym: "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole" RELATED [NIST Chemistry WebBook:] synonym: "Tetryzoline" RELATED [KEGG COMPOUND:] synonym: "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline" RELATED [NIST Chemistry WebBook:] synonym: "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrozoline" EXACT [KEGG COMPOUND:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CC(C2=NCCN2)c2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=BYJAVTDNIXVSPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Tetrahydrozoline "Wikipedia" xref: ChEMBL:345084 "ChEMBL COMPOUND" xref: Beilstein:11442 "Beilstein Registry Number" xref: ChemIDplus:84-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:84-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C07912 "KEGG COMPOUND" xref: KEGG COMPOUND:84-22-0 "CAS Registry Number" relationship: has_role CHEBI:35524 is_a: CHEBI:53095 [Term] id: CHEBI:53552 name: 2-(chloromethyl)-4,5-dihydroimidazole def: "An imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2." [] synonym: "2-chloromethylimidazoline" RELATED [ChEBI:] synonym: "2-(chloromethyl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7ClN2" RELATED FORMULA [ChEBI:] synonym: "ClCC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFBPRBZDQSMTKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1649 "Reaxys Registry Number" is_a: CHEBI:53095 [Term] id: CHEBI:27171 name: organic heterobicyclic compound synonym: "organic heterobicyclic compounds" RELATED [ChEBI:] synonym: "heterobicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:33672 [Term] id: CHEBI:35259 name: benzofurans alt_id: CHEBI:22721 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:38830 name: 1-benzofurans is_a: CHEBI:35259 [Term] id: CHEBI:38475 name: 2,2-dimethyl-2,3-dihydrobenzofuran def: "A 1-benzofuran that has formula C10H12O." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)Cc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMGZPCKYHBCKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:109951 "Beilstein Registry Number" xref: NIST Chemistry WebBook:6337-33-3 "CAS Registry Number" xref: ChemIDplus:6337-33-3 "CAS Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:38474 name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol def: "A 1-benzofuran that has formula C10H12O2." [] synonym: "Carbofuran 7-phenol" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethyl-7-hydroxybenzofuran" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranol" RELATED [ChemIDplus:] synonym: "Carbofuran phenol" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)Cc2cccc(O)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJGPNUBJBMCRQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1563-38-8 "CAS Registry Number" xref: Beilstein:1423768 "Beilstein Registry Number" xref: ChemIDplus:1563-38-8 "CAS Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:27779 name: griseofulvin alt_id: CHEBI:5546 alt_id: CHEBI:24429 def: "Antibiotic produced by Penicillium griseofulvum." [] synonym: "(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Fulcin" RELATED BRAND_NAME [DrugBank:] synonym: "griseofulvina" RELATED INN [ChemIDplus:] synonym: "griseofulvinum" RELATED INN [ChemIDplus:] synonym: "Fulvicin" RELATED BRAND_NAME [DrugBank:] synonym: "Grisovin" RELATED BRAND_NAME [DrugBank:] synonym: "Likuden" RELATED BRAND_NAME [DrugBank:] synonym: "amudane" RELATED [NIST Chemistry WebBook:] synonym: "Grifulvin" RELATED BRAND_NAME [DrugBank:] synonym: "griseofulvine" RELATED INN [ChemIDplus:] synonym: "(+)-griseofulvin" RELATED [NIST Chemistry WebBook:] synonym: "Grysio" RELATED BRAND_NAME [DrugBank:] synonym: "Curling factor" RELATED BRAND_NAME [DrugBank:] synonym: "Lamoryl" RELATED BRAND_NAME [DrugBank:] synonym: "Poncyl" RELATED BRAND_NAME [DrugBank:] synonym: "Sporostatin" RELATED BRAND_NAME [DrugBank:] synonym: "griseofulvin" RELATED INN [KEGG DRUG:] synonym: "Spirofulvin" RELATED BRAND_NAME [DrugBank:] synonym: "Grisactin" RELATED BRAND_NAME [DrugBank:] synonym: "Griseofulvin" EXACT [KEGG COMPOUND:] synonym: "C17H17ClO6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-07-8 "CAS Registry Number" xref: Patent:US3069328 "Patent" xref: Beilstein:95226 "Beilstein Registry Number" xref: LIPID MAPS:LMPK13060001 "LIPID MAPS instance" xref: Wikipedia:Griseofulvin "Wikipedia" xref: Patent:US3069329 "Patent" xref: ChEMBL:116303 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:126-07-8 "CAS Registry Number" xref: DrugBank:DB00400 "DrugBank" xref: KEGG COMPOUND:126-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C06686 "KEGG COMPOUND" xref: KEGG DRUG:D00209 "KEGG DRUG" is_a: CHEBI:36683 is_a: CHEBI:38830 is_a: CHEBI:37948 relationship: has_role CHEBI:22582 [Term] id: CHEBI:9355 name: sulfuretin def: "A 1-benzofuran that has formula C15H10O5." [] synonym: "Sulfuretin" EXACT [KEGG COMPOUND:] synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one" RELATED [ChemIDplus:] synonym: "C15H10O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=RGNXWPVNPFAADO-NSIKDUERSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:120-05-8 "CAS Registry Number" xref: ChemIDplus:120-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C08730 "KEGG COMPOUND" xref: Beilstein:26849 "Beilstein Registry Number" xref: ChEMBL:561650 "ChEMBL COMPOUND" is_a: CHEBI:38830 [Term] id: CHEBI:2543 name: albafuran A is_a: CHEBI:38830 [Term] id: CHEBI:2544 name: albanol A is_a: CHEBI:38164 is_a: CHEBI:38830 [Term] id: CHEBI:34559 name: benzarone is_a: CHEBI:38830 [Term] id: CHEBI:7017 name: mulberrofuran A is_a: CHEBI:38830 [Term] id: CHEBI:7018 name: mulberrofuran C is_a: CHEBI:38830 [Term] id: CHEBI:8998 name: sainfuran is_a: CHEBI:38830 [Term] id: CHEBI:9980 name: vignafuran is_a: CHEBI:38830 [Term] id: CHEBI:2663 name: amiodarone def: "A 1-benzofuran that has formula C25H29I2NO3." [] synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" RELATED [ChemIDplus:] synonym: "Amiodarone" EXACT [KEGG COMPOUND:] synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" RELATED [ChemIDplus:] synonym: "C25H29I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1951-25-3 "CAS Registry Number" xref: Beilstein:1271711 "Beilstein Registry Number" xref: KEGG COMPOUND:C06823 "KEGG COMPOUND" xref: ChemIDplus:1951-25-3 "CAS Registry Number" xref: Wikipedia:Amiodarone "Wikipedia" xref: ChEMBL:127185 "ChEMBL COMPOUND" is_a: CHEBI:38830 is_a: CHEBI:37142 [Term] id: CHEBI:18149 name: aureusidin alt_id: CHEBI:2926 alt_id: CHEBI:13867 def: "A 1-benzofuran having hydroxy substituents at the positions 4 and 6 as well as oxo and 3,4-dihydroxybenzylidene groups at positions 3 and 2 respectively." [] synonym: "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aureusidin" EXACT [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38216-54-5 "CAS Registry Number" xref: ChEMBL:693690 "ChEMBL COMPOUND" xref: Beilstein:35491 "Beilstein Registry Number" xref: KEGG COMPOUND:C08576 "KEGG COMPOUND" xref: KEGG COMPOUND:38216-54-5 "CAS Registry Number" is_a: CHEBI:38830 relationship: is_conjugate_acid_of CHEBI:58393 [Term] id: CHEBI:47964 name: aurone is_a: CHEBI:38830 [Term] id: CHEBI:47414 name: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone relationship: has_functional_parent CHEBI:47964 is_a: CHEBI:37141 [Term] id: CHEBI:50542 name: menthofuran def: "A 1-benzofuran that has formula C10H14O." [] synonym: "3,9-epoxy-p-mentha-3,8-diene" RELATED [NIST Chemistry WebBook:] synonym: "4,5,6,7-tetrahydro-3,6-dimethylcoumarone" RELATED [ChemIDplus:] synonym: "3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1046784 "ChEMBL COMPOUND" xref: ChemIDplus:494-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:494-90-6 "CAS Registry Number" xref: Beilstein:112934 "Beilstein Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:6750 name: (+)-menthofuran def: "A menthofuran that has formula C10H14O." [] synonym: "Menthofuran" RELATED [KEGG COMPOUND:] synonym: "(6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-3,9-epoxy-p-mentha-3,8-diene" RELATED [ChemIDplus:] synonym: "(R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:494-90-6 "CAS Registry Number" xref: Beilstein:6053324 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0102090020 "LIPID MAPS instance" xref: KEGG COMPOUND:C09868 "KEGG COMPOUND" xref: ChemIDplus:17957-94-7 "CAS Registry Number" is_a: CHEBI:50542 relationship: is_enantiomer_of CHEBI:50544 [Term] id: CHEBI:50544 name: (-)-menthofuran def: "A menthofuran that has formula C10H14O." [] synonym: "(6S)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5245714 "Beilstein Registry Number" is_a: CHEBI:50542 relationship: is_enantiomer_of CHEBI:6750 [Term] id: CHEBI:50659 name: dronedarone def: "A 1-benzofuran that has formula C31H44N2O5S." [] synonym: "SR 33589" RELATED [ChemIDplus:] synonym: "Multaq" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide" RELATED [ChemIDplus:] synonym: "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide" RELATED [ChemIDplus:] synonym: "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SR 33589B" RELATED [ChemIDplus:] synonym: "dronedarone" RELATED INN [KEGG DRUG:] synonym: "C31H44N2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:408422 "ChEMBL COMPOUND" xref: Wikipedia:Dronedarone "Wikipedia" xref: KEGG DRUG:D02537 "KEGG DRUG" xref: ChemIDplus:141626-36-0 "CAS Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:52080 name: fura red def: "A 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively." [] synonym: "(acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(5-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}-2-[(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]-1-benzofuran-6-yl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H44N4O20S" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H44N4O20S/c1-23-6-7-31(44(15-36(50)61-19-57-24(2)46)16-37(51)62-20-58-25(3)47)34(10-23)55-8-9-56-35-12-28-11-29(13-30-40(54)43-41(66)42-30)65-33(28)14-32(35)45(17-38(52)63-21-59-26(4)48)18-39(53)64-22-60-27(5)49/h6-7,10-14H,8-9,15-22H2,1-5H3,(H2,42,43,54,66)" RELATED InChI [ChEBI:] synonym: "InChIKey=MCEXQZRGUKALLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149732-62-7 "CAS Registry Number" is_a: CHEBI:38830 relationship: has_role CHEBI:51217 [Term] id: CHEBI:38831 name: 2-benzofurans is_a: CHEBI:35259 [Term] id: CHEBI:37915 name: fluoran def: "A xanthene that has formula C20H12O3." [] synonym: "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoran" EXACT [ChemIDplus:] synonym: "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one" RELATED [ChemIDplus:] synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "C20H12O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWQHNLCNFPYBCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:596-24-7 "CAS Registry Number" xref: Beilstein:33951 "Beilstein Registry Number" is_a: CHEBI:37948 is_a: CHEBI:38831 is_a: CHEBI:38835 [Term] id: CHEBI:31624 name: fluorescein alt_id: CHEBI:606590 def: "A highly fluorescent dye, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy." [] synonym: "resorcinolphthalein" RELATED [ChemIDplus:] synonym: "3,6-fluorandiol" RELATED [ChemIDplus:] synonym: "3',6'-dihydroxyfluoran" RELATED [ChemIDplus:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one" RELATED [ChemIDplus:] synonym: "3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone" RELATED [ChemIDplus:] synonym: "Fluoreszein" RELATED [ChEBI:] synonym: "fluoresceine" RELATED [ChemIDplus:] synonym: "C20H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNBHRKFJIUUOQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2321-07-5 "CAS Registry Number" xref: CiteXplore:2508085 "PubMed citation" xref: Beilstein:94324 "Beilstein Registry Number" xref: PDB:4FAB "PDB" xref: Reaxys:94324 "Reaxys Registry Number" xref: ChEMBL:234966 "ChEMBL COMPOUND" xref: KEGG DRUG:D01261 "KEGG DRUG" xref: Gmelin:248626 "Gmelin Registry Number" xref: CiteXplore:7868912 "PubMed citation" xref: DrugBank:DB00693 "DrugBank" relationship: has_functional_parent CHEBI:37915 is_a: CHEBI:37929 [Term] id: CHEBI:37926 name: fluorescein isothiocyanate synonym: "3',6'-dihydroxy-4-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoreszeinisothiocyanat" RELATED [ChEBI:] synonym: "3',6'-Dihydroxy-5(or 6)-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one" RELATED [ChemIDplus:] synonym: "FITC" RELATED [ChemIDplus:] synonym: "fluorescein isothiocyanate" EXACT [ChemIDplus:] xref: Beilstein:1407295 "Beilstein Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: CiteXplore:11033063 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: ChemIDplus:27072-45-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:37948 relationship: has_role CHEBI:51217 [Term] id: CHEBI:37918 name: fluorescein 5-isothiocyanate def: "The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques." [] synonym: "fluorescein isothiocyanate isomer 1" RELATED [ChEBI:] synonym: "3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "fluorescein-5-isothiocyanate" RELATED [ChemIDplus:] synonym: "3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "FITC isomer 1" RELATED [ChEBI:] synonym: "2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid" RELATED [ChemIDplus:] synonym: "5-isothiocyanatofluorescein" RELATED [ChEBI:] synonym: "5-FITC" RELATED [ChEBI:] synonym: "F5ITC" RELATED [ChEBI:] synonym: "Fluoreszein-5-isothiocyanat" RELATED [ChEBI:] synonym: "Fluorescein-5-isothiocyanat" RELATED [ChEBI:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHMNJMPURVTYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1407295 "Beilstein Registry Number" xref: ChEMBL:613174 "ChEMBL COMPOUND" xref: CiteXplore:11122447 "PubMed citation" xref: ChemIDplus:3326-32-7 "CAS Registry Number" is_a: CHEBI:37926 [Term] id: CHEBI:37928 name: fluorescein 6-isothiocyanate def: "A fluorescein isothiocyanate that has formula C21H11NO5S." [] synonym: "6-FITC" RELATED [ChEBI:] synonym: "F6ITC" RELATED [ChEBI:] synonym: "3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTQFZXYECNSNNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37926 [Term] id: CHEBI:39078 name: bromoeosin def: "An organobromine compound that has formula C20H8Br4O5." [] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-" RELATED [ChemIDplus:] synonym: "Solvent Red 43" RELATED [ChemIDplus:] synonym: "D & C Red no. 21" RELATED [ChemIDplus:] synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Japan Red 223" RELATED [ChemIDplus:] synonym: "2',4',5',7'-Tetrabromofluorescein" RELATED [ChemIDplus:] synonym: "C20H8Br4O5" RELATED FORMULA [ChemIDplus:] synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBZJJPROPLPMSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:63410 "Beilstein Registry Number" xref: ChEMBL:528535 "ChEMBL COMPOUND" xref: ChemIDplus:15086-94-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:37141 [Term] id: CHEBI:52653 name: 6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." [] synonym: "5(6)-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester" RELATED [ChEBI:] synonym: "1-{[(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-HEX SE" RELATED [ChEBI:] synonym: "C25H9Cl6NO9" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C22OC(=O)c3c(Cl)cc(C(=O)ON4C(=O)CCC4=O)c(Cl)c23)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h3-5,35-36H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBCLKGGWJLQAIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52654 name: 6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein def: "A fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position." [] synonym: "4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-JOE" RELATED [ChEBI:] synonym: "C23H14Cl2O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-5-8(21(28)29)3-4-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDLISIVVYLGCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52658 name: 6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." [] synonym: "1-{[(2',4,7,7'-tetrachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-TET" RELATED [ChEBI:] synonym: "5(6)-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester" RELATED [ChEBI:] synonym: "C25H11Cl4NO9" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLHHJGFWORTSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52689 name: 2',7'-bis-(2-carboxyethyl)carboxyfluorescein def: "A carboxyfluorescein compound having two (2-carboxyethyl) substituents at the 2'- and 7'-positions on the xanthene portion." [] synonym: "2',7'-bis-(2-carboxyethyl)carboxyfluoresceins" RELATED [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52690 name: 2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein def: "A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position." [] synonym: "4-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H20O11" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(15-4-1-14(26(34)35)9-16(15)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJWCCYXUYHUIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8815638 "Beilstein Registry Number" xref: Reaxys:8815638 "Reaxys Registry Number" is_a: CHEBI:52689 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52691 name: 2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein def: "A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position." [] synonym: "2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H20O11" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKROGDOAOXDINY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8375559 "Beilstein Registry Number" is_a: CHEBI:52689 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52707 name: carboxynaphthofluorescein def: "A naphthofluorescein compound having a carboxy substituent in an unspecified position." [] synonym: "carboxynaphthofluoresceins" RELATED [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52708 name: 5-carboxynaphthofluorescein def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 5-position." [] synonym: "4-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H16O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(21-6-3-16(28(32)33)13-24(21)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=JQVIDJJOHLALHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52707 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:52709 name: 6-carboxynaphthofluorescein def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position." [] synonym: "2-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H16O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(24-13-16(28(32)33)3-6-21(24)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=AWSNLYPKRXALAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52707 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:44777 name: oregon green 488 def: "A xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position." [] synonym: "oregon green 488 carboxylate" RELATED [DrugBank:] synonym: "4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10F2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=BRJCLSQFZSHLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16195545 "PubMed citation" xref: Beilstein:7837365 "Beilstein Registry Number" xref: DrugBank:DB04750 "DrugBank" xref: PDB:2A9N "PDB" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:53000 [Term] id: CHEBI:51903 name: calcein def: "A xanthene dye that has formula C30H26N2O13." [] synonym: "oftasceine" RELATED INN [WHO MedNet:] synonym: "oftasceine" RELATED INN [WHO MedNet:] synonym: "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein" RELATED [ChemIDplus:] synonym: "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein" RELATED [ChemIDplus:] synonym: "oftasceina" RELATED INN [WHO MedNet:] synonym: "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oftasceinum" RELATED INN [WHO MedNet:] synonym: "C30H26N2O13" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEGAKNSWVGKMLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1461-15-0 "CAS Registry Number" is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:37915 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51596 name: 2',7'-dichlorofluorescein def: "A 2-benzofuran that has formula C20H10Cl2O5." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorescein 27" RELATED [ChEBI:] synonym: "C20H10Cl2O5" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNKZQNIXUFLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:58009 "Beilstein Registry Number" xref: ChemIDplus:76-54-0 "CAS Registry Number" is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:42492 relationship: has_role CHEBI:51217 [Term] id: CHEBI:569624 name: papulacandin B def: "A carbohydrate-containing antibiotic from Papularia sphaerosperma; inhibits growth of Candida albicans." [] synonym: "(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H64O17" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CC\\C=C\\C=C(/C)C(O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C\\C=C\\C(O)CC)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJLFRJFJTPPIOK-DOERTBJDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7682569 "Beilstein Registry Number" xref: ChemIDplus:61032-80-2 "CAS Registry Number" is_a: CHEBI:38831 is_a: CHEBI:37948 relationship: has_role CHEBI:35718 is_a: CHEBI:23007 is_a: CHEBI:63353 [Term] id: CHEBI:55372 name: isobenzofuranone def: "A 2-benzofuran containing one or more oxo groups." [] synonym: "isobenzofuranones" RELATED [ChEBI:] is_a: CHEBI:35259 [Term] id: CHEBI:22727 name: benzopyran synonym: "benzopyrans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:38443 name: 1-benzopyran synonym: "1-benzopyrans" RELATED [ChEBI:] is_a: CHEBI:22727 [Term] id: CHEBI:23232 name: chromenes is_a: CHEBI:38443 [Term] id: CHEBI:8368 name: precocene I def: "A chromene that has formula C12H14O2." [] synonym: "Precocene I" EXACT [KEGG COMPOUND:] synonym: "7-methoxy-2,2-dimethylchromene" RELATED [NIST Chemistry WebBook:] synonym: "PRICOCENE I" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-2H-chromen-7-yl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "6-demethoxyageratochromene" RELATED [ChemIDplus:] synonym: "Precocene 1" RELATED [KEGG COMPOUND:] synonym: "2,2-dimethyl-7-methoxy-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "7-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C=CC(C)(C)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPTJXGLQLVPIGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09017 "KEGG COMPOUND" xref: ChEMBL:544114 "ChEMBL COMPOUND" xref: KEGG COMPOUND:17598-02-6 "CAS Registry Number" xref: NIST Chemistry WebBook:17598-02-6 "CAS Registry Number" xref: Beilstein:133917 "Beilstein Registry Number" xref: ChemIDplus:17598-02-6 "CAS Registry Number" relationship: has_role CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:35606 name: precocene II alt_id: CHEBI:8369 alt_id: CHEBI:35587 def: "A chromene that has formula C13H16O3." [] synonym: "PRICOCENE II" RELATED [ChemIDplus:] synonym: "Precocene 2" RELATED [KEGG COMPOUND:] synonym: "Precocene II" EXACT [KEGG COMPOUND:] synonym: "6,7-dimethoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ageratochromene" RELATED [ChemIDplus:] synonym: "6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran" RELATED [ChemIDplus:] synonym: "Precocen 2" RELATED [ChemIDplus:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PTIDGSWTMLSGAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:544110 "ChEMBL COMPOUND" xref: KEGG COMPOUND:644-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C09018 "KEGG COMPOUND" xref: ChemIDplus:644-06-4 "CAS Registry Number" xref: Beilstein:160683 "Beilstein Registry Number" relationship: has_role CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:35590 name: precocene III def: "A chromene that has formula C14H18O3." [] synonym: "7-ethoxyprecocene" RELATED [ChemIDplus:] synonym: "ethoxyprecocene" RELATED [ChemIDplus:] synonym: "7-ethoxy-6-methoxy-2,2-dimethylchromene" RELATED [ChemIDplus:] synonym: "7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RFJPSAYWKBGVAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4184489 "Beilstein Registry Number" xref: ChemIDplus:65383-73-5 "CAS Registry Number" relationship: has_role CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:38445 name: chromenone synonym: "chromenones" RELATED [ChEBI:] is_a: CHEBI:23232 [Term] id: CHEBI:23238 name: chromone is_a: CHEBI:38445 [Term] id: CHEBI:24043 name: flavones def: "A class of flavonoids based on the backbone of 2-phenylchromen-4-one." [] synonym: "a flavone" RELATED [UniProt:] xref: Wikipedia:Flavone "Wikipedia" xref: MetaCyc:Flavones "MetaCyc" is_a: CHEBI:47916 is_a: CHEBI:23238 [Term] id: CHEBI:24698 name: hydroxyflavone synonym: "hydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 [Term] id: CHEBI:38686 name: dihydroxyflavone alt_id: CHEBI:25390 alt_id: CHEBI:23779 synonym: "dihydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:15335 name: 5,7-dihydroxy-4'-methoxyflavone alt_id: CHEBI:11915 alt_id: CHEBI:2371 alt_id: CHEBI:20520 def: "A dihydroxyflavone that has formula C16H12O5." [] synonym: "5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acacetin" RELATED [KEGG COMPOUND:] synonym: "4'-Methoxy-5,7-dihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7-Dihydroxy-4'-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "5,7-dihydroxy-4'-methoxyflavone" EXACT [ChEBI:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:490246 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01470 "KEGG COMPOUND" xref: KEGG COMPOUND:480-44-4 "CAS Registry Number" is_a: CHEBI:38686 relationship: has_functional_parent CHEBI:18388 relationship: is_conjugate_acid_of CHEBI:57284 is_a: CHEBI:25401 [Term] id: CHEBI:27825 name: 3',5-dihydroxy-3,4',7-trimethoxyflavone alt_id: CHEBI:11676 alt_id: CHEBI:19836 alt_id: CHEBI:1332 def: "A trimethoxyflavone that has formula C18H16O7." [] synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5-Dihydroxy-3,4',7-trimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,7,4'-Tri-O-methylquercetin" RELATED [KEGG COMPOUND:] synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPCRYSMUMBNTCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:222220 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04444 "KEGG COMPOUND" is_a: CHEBI:38686 relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:27124 [Term] id: CHEBI:15932 name: apiin alt_id: CHEBI:2278 alt_id: CHEBI:20775 alt_id: CHEBI:12250 def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position." [] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone" RELATED [ChemIDplus:] synonym: "5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [IUBMB:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Apiin" EXACT [KEGG COMPOUND:] synonym: "Apioside" RELATED [KEGG COMPOUND:] synonym: "7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [UniProt:] synonym: "C26H28O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDLXWMIWOECHG-YRCFQSNFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1059226 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04858 "KEGG COMPOUND" xref: KEGG COMPOUND:26544-34-3 "CAS Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18388 is_a: CHEBI:38686 [Term] id: CHEBI:543745 name: 3',4',5'-O-trimethyltricetin alt_id: CHEBI:604175 alt_id: CHEBI:583720 def: "The 3',4',5'-tri-O-methyl ether of tricetin." [] synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:] synonym: "tricetin 3',4',5'-trimethyl ether" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3',4',5'-trimethoxyflavone" RELATED [ChEMBL:] synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one" RELATED [ChEMBL:] synonym: "C18H16O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:329782 "Beilstein Registry Number" xref: ChemIDplus:18103-42-9 "CAS Registry Number" is_a: CHEBI:27124 is_a: CHEBI:38686 relationship: has_functional_parent CHEBI:507499 relationship: is_conjugate_acid_of CHEBI:60020 [Term] id: CHEBI:10043 name: wogonin def: "A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8." [] synonym: "5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "wogonin" EXACT [UniProt:] synonym: "5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Wogonin" EXACT [KEGG COMPOUND:] synonym: "5,7-Dihydroxy-8-methoxyflavone" RELATED [ChemIDplus:] synonym: "Norwogonin 8-methyl ether" RELATED [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLTFNNCXVBYBSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10197 "KEGG COMPOUND" xref: ChemIDplus:287152 "Beilstein Registry Number" xref: KEGG COMPOUND:632-85-9 "CAS Registry Number" xref: ChemIDplus:632-85-9 "CAS Registry Number" xref: ChEMBL:117852 "ChEMBL COMPOUND" xref: MetaCyc:CPD-12727 "MetaCyc" xref: CiteXplore:10724177 "PubMed citation" is_a: CHEBI:38686 is_a: CHEBI:25401 [Term] id: CHEBI:61282 name: wogonin 7-O-beta-D-glucuronide def: "The glycosyloxyflavone which is the 7-O-glucuronide of wogonin." [] synonym: "5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:] synonym: "5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H20O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" xref: ChEMBL:563072 "ChEMBL COMPOUND" is_a: CHEBI:50018 is_a: CHEBI:25401 is_a: CHEBI:38687 relationship: has_functional_parent CHEBI:10043 relationship: is_conjugate_acid_of CHEBI:61285 [Term] id: CHEBI:61668 name: oroxylin A def: "A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6." [] synonym: "baicalein 6-methyl ether" RELATED [ChEBI:] synonym: "5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "5,7-dihydroxy-6-methoxyflavone" RELATED [ChEBI:] synonym: "C16H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOJGSWUMISDOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:405184 "ChEMBL COMPOUND" xref: CiteXplore:12818372 "PubMed citation" xref: ChemIDplus:480-11-5 "CAS Registry Number" xref: Reaxys:281274 "Reaxys Registry Number" is_a: CHEBI:25401 is_a: CHEBI:38686 [Term] id: CHEBI:61670 name: oroxylin A 7-O-beta-D-glucuronide def: "The glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A." [] synonym: "5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oroxylin 7-O-beta-D-glucuronide" RELATED [ChEBI:] synonym: "5-hydroxy-6-methoxy-flavone-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:] synonym: "C22H20O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:71387 "Reaxys Registry Number" is_a: CHEBI:50018 is_a: CHEBI:25401 is_a: CHEBI:38687 relationship: has_functional_parent CHEBI:61668 relationship: is_conjugate_acid_of CHEBI:61674 [Term] id: CHEBI:24561 name: hexahydroxyflavone synonym: "hexahydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:16400 name: gossypetin alt_id: CHEBI:19860 alt_id: CHEBI:1362 alt_id: CHEBI:38341 alt_id: CHEBI:11682 def: "A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7,8-Hexahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Equisporol" RELATED [ChEBI:] synonym: "Articulatidin" RELATED [ChemIDplus:] synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H10O8" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:332194 "Beilstein Registry Number" xref: Wikipedia:Gossypetin "Wikipedia" xref: ChEMBL:519694 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04109 "KEGG COMPOUND" xref: ChemIDplus:489-35-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57759 is_a: CHEBI:24561 [Term] id: CHEBI:28086 name: gossypetin 8-rhamnoside alt_id: CHEBI:24425 alt_id: CHEBI:5524 def: "A rhamnoside that has formula C21H20O12." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gossypetin 8-rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2c(O)ccc3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-20-11(23)5-3-9-14(26)16(28)18(31-19(9)20)8-2-4-10(22)12(24)6-8/h2-7,13,15,17,21-25,27-29H,1H3/t7-,13-,15+,17+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSUQNDJEIHNSG-LCAKQTEZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10050 "KEGG COMPOUND" xref: KEGG COMPOUND:94516-28-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:16400 is_a: CHEBI:26547 [Term] id: CHEBI:28018 name: 3,3',4',5,7-pentahydroxy-8-methoxyflavone alt_id: CHEBI:1363 alt_id: CHEBI:19861 alt_id: CHEBI:11683 def: "A pentahydroxyflavone that has formula C16H12O8." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxy-8-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,3',4',5,7-pentahydroxy-8-methoxyflavone" EXACT [ChEBI:] synonym: "C16H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04527 "KEGG COMPOUND" is_a: CHEBI:25883 relationship: has_functional_parent CHEBI:16400 relationship: is_conjugate_acid_of CHEBI:58544 is_a: CHEBI:25401 [Term] id: CHEBI:18152 name: myricetin alt_id: CHEBI:14636 alt_id: CHEBI:7053 def: "A hexahydroxyflavone that has formula C15H10O8." [] synonym: "Cannabiscetin" RELATED [ChemIDplus:] synonym: "Myricetol" RELATED [ChemIDplus:] synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Myricetin" EXACT [KEGG COMPOUND:] synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:202920 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12110001 "LIPID MAPS instance" xref: Wikipedia:Myricetin "Wikipedia" xref: Beilstein:332331 "Beilstein Registry Number" xref: ChemIDplus:529-44-2 "CAS Registry Number" xref: KEGG COMPOUND:529-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C10107 "KEGG COMPOUND" is_a: CHEBI:24561 relationship: is_conjugate_acid_of CHEBI:58395 [Term] id: CHEBI:31763 name: laricitrin def: "The 3'-O-methyl derivative of myricetin." [] synonym: "3'-O-Methylmyricetin" RELATED [KEGG COMPOUND:] synonym: "3,4',5,5',7-Pentahydroxy-3'-methoxyflavone" RELATED [ChEBI:] synonym: "Laricitrin" EXACT [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFYMYCCYMJIYAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12633 "KEGG COMPOUND" xref: Beilstein:1403010 "Beilstein Registry Number" is_a: CHEBI:25883 is_a: CHEBI:25401 relationship: has_functional_parent CHEBI:18152 relationship: is_conjugate_acid_of CHEBI:60006 [Term] id: CHEBI:25883 name: pentahydroxyflavone synonym: "pentahydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:16243 name: quercetin alt_id: CHEBI:8696 alt_id: CHEBI:11704 alt_id: CHEBI:14991 alt_id: CHEBI:26472 alt_id: CHEBI:45280 def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin" EXACT [KEGG COMPOUND:] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:317313 "Beilstein Registry Number" xref: Gmelin:579210 "Gmelin Registry Number" xref: ChEMBL:103666 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12110004 "LIPID MAPS instance" xref: KEGG COMPOUND:C00389 "KEGG COMPOUND" xref: KEGG COMPOUND:117-39-5 "CAS Registry Number" xref: ChemIDplus:117-39-5 "CAS Registry Number" xref: PDBeChem:QUE "PDBeChem" is_a: CHEBI:25883 relationship: is_conjugate_acid_of CHEBI:57694 [Term] id: CHEBI:28299 name: quercetin 3-O-beta-D-glucoside alt_id: CHEBI:26478 alt_id: CHEBI:8702 def: "A quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage." [] synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [ChemIDplus:] synonym: "Isoquercitroside" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercetin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "Isoquercitrin" RELATED [KEGG COMPOUND:] synonym: "Isotrifoliin" RELATED [KEGG COMPOUND:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPJZLUXFQFQYAI-GNPVFZCLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C05623 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:64621 [Term] id: CHEBI:28527 name: rutin alt_id: CHEBI:26585 alt_id: CHEBI:8923 alt_id: CHEBI:45398 def: "A rutinoside that has formula C27H30O16." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Rhamnoglucosylquercetin" RELATED [ChemIDplus:] synonym: "3-Rutinosyl quercetin" RELATED [ChemIDplus:] synonym: "Rutin" EXACT [KEGG COMPOUND:] synonym: "Rutoside" RELATED [KEGG COMPOUND:] synonym: "Quercetin-3-rutinoside" RELATED [KEGG COMPOUND:] synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "Phytomelin" RELATED [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:75455 "Beilstein Registry Number" xref: ChEMBL:478065 "ChEMBL COMPOUND" xref: KEGG DRUG:D00190 "KEGG DRUG" xref: KEGG COMPOUND:153-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C05625 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:26587 [Term] id: CHEBI:16860 name: 3',4',5,7-tetrahydroxy-3-methoxyflavone alt_id: CHEBI:11849 alt_id: CHEBI:11669 alt_id: CHEBI:1319 alt_id: CHEBI:19822 def: "A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3-O-Methylquercetin" RELATED [KEGG COMPOUND:] synonym: "3',4',5,7-Tetrahydroxy-3-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3-methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [ChEBI:] synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:372535 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04443 "KEGG COMPOUND" is_a: CHEBI:38684 relationship: has_functional_parent CHEBI:16243 relationship: is_conjugate_acid_of CHEBI:57928 is_a: CHEBI:25401 [Term] id: CHEBI:18010 name: 3',4',5-trihydroxy-3,7-dimethoxyflavone alt_id: CHEBI:1321 alt_id: CHEBI:11671 alt_id: CHEBI:11672 alt_id: CHEBI:19824 def: "A dimethoxyflavone that has formula C17H14O7." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5-Trihydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,7-Di-O-methylquercetin" RELATED [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LUJAXSNNYBCFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:373038 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01265 "KEGG COMPOUND" xref: KEGG COMPOUND:2068-02-2 "CAS Registry Number" is_a: CHEBI:27116 relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:23798 [Term] id: CHEBI:64621 name: quercetin O-glucoside def: "A glycosyloxyflavone that is an O-glucosylated derivative of quercetin." [] synonym: "quercetin O-glucosides" RELATED [ChEBI:] is_a: CHEBI:50018 relationship: has_functional_parent CHEBI:16243 [Term] id: CHEBI:28529 name: quercetin 7-O-beta-D-glucoside alt_id: CHEBI:8704 alt_id: CHEBI:26480 alt_id: CHEBI:32084 def: "A quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage." [] synonym: "quercimeritrin" RELATED [MetaCyc:] synonym: "3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Quercimeritroside" RELATED [ChemIDplus:] synonym: "Quercetin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBFYUPYFXSSMNV-HMGRVEAOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:70125 "Reaxys Registry Number" xref: ChEMBL:517126 "ChEMBL COMPOUND" xref: ChemIDplus:491-50-9 "CAS Registry Number" xref: MetaCyc:CPD-8006 "MetaCyc" xref: KEGG COMPOUND:491-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C12639 "KEGG COMPOUND" is_a: CHEBI:22798 is_a: CHEBI:64621 [Term] id: CHEBI:2197 name: 6-hydroxyluteolin def: "A pentahydroxyflavone that has formula C15H10O7." [] synonym: "6-Hydroxyluteolin" EXACT [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "5,6,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3',4',5,6,7-Pentahydroxyflavone" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-" RELATED [ChemIDplus:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18003-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C10072 "KEGG COMPOUND" xref: ChemIDplus:18003-33-3 "CAS Registry Number" xref: ChEMBL:563460 "ChEMBL COMPOUND" is_a: CHEBI:25883 [Term] id: CHEBI:5837 name: hypolaetin def: "A pentahydroxyflavone that has formula C15H10O7." [] synonym: "8-Hydroxyluteolin" RELATED [KEGG COMPOUND:] synonym: "Hypolaetin" EXACT [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASOIXDIITRKTOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1276090 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10078 "KEGG COMPOUND" xref: KEGG COMPOUND:27696-41-9 "CAS Registry Number" xref: Beilstein:317464 "Beilstein Registry Number" is_a: CHEBI:25883 [Term] id: CHEBI:27673 name: 8-hydroxykaempferol alt_id: CHEBI:2322 alt_id: CHEBI:20809 relationship: has_functional_parent CHEBI:28499 is_a: CHEBI:25883 [Term] id: CHEBI:28713 name: 6-hydroxykaempferol alt_id: CHEBI:20729 alt_id: CHEBI:2193 is_a: CHEBI:25883 relationship: has_functional_parent CHEBI:28499 [Term] id: CHEBI:507499 name: tricetin alt_id: CHEBI:44171 alt_id: CHEBI:9680 def: "Flavone hydroxylated at positions 3', 4', 5, 5' and 7." [] synonym: "3',4',5,5',7-pentahydroxyflavone" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:307745 "Beilstein Registry Number" xref: CiteXplore:16730127 "PubMed citation" xref: ChemIDplus:520-31-0 "CAS Registry Number" xref: PDBeChem:MYF "PDBeChem" xref: KEGG COMPOUND:C10192 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60045 is_a: CHEBI:25883 [Term] id: CHEBI:59976 name: 3'-O-methyltricetin def: "The 3'-O-methyl ether of tricetin." [] synonym: "selgin" RELATED [ChEBI:] synonym: "selagin" RELATED [ChEBI:] synonym: "tricetine 3'-O-methyl ether" RELATED [ChEBI:] synonym: "tricetin 3'-O-methyl ether" RELATED [ChEBI:] synonym: "C16H12O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UGPOBASOHYMNAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6574484 "Beilstein Registry Number" is_a: CHEBI:25401 is_a: CHEBI:38684 relationship: has_functional_parent CHEBI:507499 relationship: is_conjugate_acid_of CHEBI:60014 [Term] id: CHEBI:59979 name: 3',5'-di-O-methyltricetin def: "The 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth." [] synonym: "5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "tricin" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:544016 "ChEMBL COMPOUND" xref: ChemIDplus:520-32-1 "CAS Registry Number" xref: Beilstein:322590 "Beilstein Registry Number" is_a: CHEBI:27116 is_a: CHEBI:23798 relationship: has_functional_parent CHEBI:507499 relationship: has_role CHEBI:35544 relationship: is_conjugate_acid_of CHEBI:60016 [Term] id: CHEBI:563476 name: 563476_TEMP_6-hydroxykaempferol is_a: CHEBI:25883 relationship: has_functional_parent CHEBI:28499 [Term] id: CHEBI:38684 name: tetrahydroxyflavone alt_id: CHEBI:27117 alt_id: CHEBI:26924 synonym: "tetrahydroxyflavones" RELATED [ChEBI:] synonym: "tetrahydroxyflavone" EXACT [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:27767 name: 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone alt_id: CHEBI:1318 alt_id: CHEBI:11668 alt_id: CHEBI:19821 def: "A dimethoxyflavone that has formula C17H14O8." [] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone" EXACT [ChEBI:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGWGXVOAFMLMJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:583907 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04581 "KEGG COMPOUND" is_a: CHEBI:38684 is_a: CHEBI:23798 [Term] id: CHEBI:18215 name: syringetin alt_id: CHEBI:15144 alt_id: CHEBI:9378 def: "A dimethoxyflavone that has formula C17H14O8." [] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Syringetin" EXACT [KEGG COMPOUND:] synonym: "3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone" RELATED [KEGG COMPOUND:] synonym: "3',5'-O-Dimethylmyricetin" RELATED [KEGG COMPOUND:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584731 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11620 "KEGG COMPOUND" is_a: CHEBI:38684 is_a: CHEBI:23798 relationship: is_conjugate_acid_of CHEBI:58412 [Term] id: CHEBI:7947 name: pedalitin alt_id: CHEBI:589537 def: "A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa." [] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pedalitin" EXACT [KEGG COMPOUND:] synonym: "3',4',5,6-Tetrahydroxy-7-methoxyflavone" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" RELATED [ChEMBL:] synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWUHUBDKQQPMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10119 "KEGG COMPOUND" xref: ChemIDplus:22384-63-0 "CAS Registry Number" xref: KEGG COMPOUND:22384-63-0 "CAS Registry Number" xref: Beilstein:1296526 "Beilstein Registry Number" xref: ChEMBL:18585047 "PubMed citation" is_a: CHEBI:38684 relationship: has_role CHEBI:35634 [Term] id: CHEBI:9062 name: scutellarein def: "Flavone substituted with hydroxy groups at C-4', -5, -6 and -7." [] synonym: "Isocarthamidin" RELATED [KEGG COMPOUND:] synonym: "scutellarein" EXACT [UniProt:] synonym: "5,6,7,4'-Tetrahydroxyflavone" RELATED [ChemIDplus:] synonym: "6-Hydroxyapigenin" RELATED [KEGG COMPOUND:] synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Scutellarein" EXACT [KEGG COMPOUND:] synonym: "4',5,6,7-Tetrahydroxyflavanone" RELATED [ChemIDplus:] synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVXZRQGOGOXCEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:185648 "ChEMBL COMPOUND" xref: Reaxys:289959 "Reaxys Registry Number" xref: KEGG COMPOUND:529-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C10184 "KEGG COMPOUND" xref: ChemIDplus:529-53-3 "CAS Registry Number" xref: MetaCyc:CPD-12726 "MetaCyc" xref: CiteXplore:10724177 "PubMed citation" is_a: CHEBI:38684 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:28499 name: kaempferol alt_id: CHEBI:43598 alt_id: CHEBI:24944 alt_id: CHEBI:6100 def: "A flavonol that has formula C15H10O6." [] synonym: "campherol" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,4'-trihydroxyflavonol" RELATED [ChemIDplus:] synonym: "Kaempferol" EXACT [ChEBI:] synonym: "Kaempferol" EXACT [KEGG COMPOUND:] synonym: "Swartziol" RELATED [KEGG COMPOUND:] synonym: "Nimbecetin" RELATED [KEGG COMPOUND:] synonym: "Robigenin" RELATED [KEGG COMPOUND:] synonym: "Kaempherol" RELATED [KEGG COMPOUND:] synonym: "Rhamnolutin" RELATED [KEGG COMPOUND:] synonym: "C.I. 75640" RELATED [KEGG COMPOUND:] synonym: "Populnetin" RELATED [KEGG COMPOUND:] synonym: "Rhamnolutein" RELATED [KEGG COMPOUND:] synonym: "Indigo yellow" RELATED [KEGG COMPOUND:] synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:] synonym: "3,4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Kempferol" RELATED [KEGG COMPOUND:] synonym: "Pelargidenolon" RELATED [KEGG COMPOUND:] synonym: "Trifolitin" RELATED [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:304401 "Beilstein Registry Number" xref: ChEMBL:146884 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12110003 "LIPID MAPS instance" xref: PDBeChem:KMP "PDBeChem" xref: ChemIDplus:520-18-3 "CAS Registry Number" xref: KEGG COMPOUND:520-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C05903 "KEGG COMPOUND" is_a: CHEBI:28802 relationship: is_conjugate_acid_of CHEBI:58573 is_a: CHEBI:38684 [Term] id: CHEBI:6099 name: kaempferide def: "The 4'-O-methyl derivative of kaempferide." [] synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaempferol 4'-methyl ether" RELATED [KEGG COMPOUND:] synonym: "Kaempferide" EXACT [KEGG COMPOUND:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:491-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C10098 "KEGG COMPOUND" xref: ChEMBL:159677 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28499 is_a: CHEBI:27116 is_a: CHEBI:25401 relationship: is_conjugate_acid_of CHEBI:58925 [Term] id: CHEBI:31741 name: kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] def: "A flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s that has formula C42H46O23." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" EXACT [KEGG COMPOUND:] synonym: "C42H46O23" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFLDSGWMOQHQIG-WRICPQPISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:370883-67-3 "CAS Registry Number" xref: Beilstein:9037372 "Beilstein Registry Number" xref: KEGG COMPOUND:C12636 "KEGG COMPOUND" is_a: CHEBI:52268 relationship: has_functional_parent CHEBI:28499 [Term] id: CHEBI:31742 name: kaempferol 3-O-beta-D-galactoside def: "A beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaempferol 3-O-beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "Trifolin" RELATED [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPUKWEQWGBDDQB-DTGCRPNFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12626 "KEGG COMPOUND" xref: Beilstein:1359975 "Beilstein Registry Number" xref: ChEMBL:545254 "ChEMBL COMPOUND" is_a: CHEBI:28034 relationship: has_functional_parent CHEBI:28499 [Term] id: CHEBI:64634 name: kaempferol O-glucoside def: "A glycosyloxyflavone that is an O-glucosylated derivative of kaempferol." [] is_a: CHEBI:50018 relationship: has_functional_parent CHEBI:28499 [Term] id: CHEBI:30200 name: kaempferol 3-O-glucoside alt_id: CHEBI:31745 def: "A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage." [] synonym: "Astragalin" RELATED [ChemIDplus:] synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [ChemIDplus:] synonym: "Kaempferol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:480-10-4 "CAS Registry Number" xref: ChEMBL:493083 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12249 "KEGG COMPOUND" is_a: CHEBI:64634 [Term] id: CHEBI:15864 name: luteolin alt_id: CHEBI:12082 alt_id: CHEBI:25086 alt_id: CHEBI:6578 alt_id: CHEBI:14536 def: "A 3'-hydroxyflavonoid which is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an agent in the prevention of inflammation, a promoter of carbohydrate metabolism, and an immune system modulator." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolol" RELATED [ChemIDplus:] synonym: "Luteolin" EXACT [KEGG COMPOUND:] synonym: "3',4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7,3',4'-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:147209 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12110006 "LIPID MAPS instance" xref: ChemIDplus:491-70-3 "CAS Registry Number" xref: KEGG COMPOUND:C01514 "KEGG COMPOUND" xref: KEGG COMPOUND:491-70-3 "CAS Registry Number" is_a: CHEBI:27741 relationship: is_conjugate_acid_of CHEBI:57545 is_a: CHEBI:38684 [Term] id: CHEBI:27994 name: luteolin 7-O-beta-D-glucoside alt_id: CHEBI:29061 alt_id: CHEBI:6582 alt_id: CHEBI:20779 alt_id: CHEBI:12251 alt_id: CHEBI:25089 def: "A beta-D-glucoside that has formula C21H20O11." [] synonym: "Luteolin 7-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "Cinaroside" RELATED [ChemIDplus:] synonym: "7-Glucosylluteolin" RELATED [ChemIDplus:] synonym: "Luteolin-7-glucoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-monoglucoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-glucoside" RELATED [ChemIDplus:] synonym: "Luteoloside" RELATED [ChemIDplus:] synonym: "Cynaroside" RELATED [ChemIDplus:] synonym: "7-Glucoluteolin" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Luteolin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5373-11-5 "CAS Registry Number" xref: ChEMBL:493082 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03951 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:16514 name: 4',5,7-trihydroxy-3'-methoxyflavone alt_id: CHEBI:2006 alt_id: CHEBI:20519 alt_id: CHEBI:12083 def: "The 3-O-methyl derivative of luteolin." [] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Methoxyapigenin" RELATED [ChemIDplus:] synonym: "Chryseriol" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [ChEBI:] synonym: "Luteolin 3'-methyl ether" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "Chrysoeriol" RELATED [KEGG COMPOUND:] synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" RELATED [KEGG COMPOUND:] synonym: "3'-O-Methylluteolin" RELATED [KEGG COMPOUND:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:459735 "ChEMBL COMPOUND" xref: ChemIDplus:491-71-4 "CAS Registry Number" xref: Beilstein:295004 "Beilstein Registry Number" xref: KEGG COMPOUND:C04293 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:27116 relationship: is_conjugate_acid_of CHEBI:57799 is_a: CHEBI:25401 [Term] id: CHEBI:4630 name: diosmetin def: "A monomethoxyflavone that has formula C16H12O6." [] synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:] synonym: "3',5,7-trihydroxy-4'-methoxyflavone" RELATED [ChEBI:] synonym: "Diosmetin" EXACT [KEGG COMPOUND:] synonym: "Luteolin 4'-methyl ether" RELATED [KEGG COMPOUND:] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:245542 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10038 "KEGG COMPOUND" xref: KEGG COMPOUND:520-34-3 "CAS Registry Number" xref: ChemIDplus:520-34-3 "CAS Registry Number" is_a: CHEBI:25401 relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:27116 [Term] id: CHEBI:31788 name: luteolin 7-O-neohesperidoside def: "A neohesperidoside that has formula C27H30O15." [] synonym: "Luteolin-7-rutinoside" RELATED [ChemIDplus:] synonym: "Veronicastroside" RELATED [KEGG COMPOUND:] synonym: "Lonicerin" RELATED [ChemIDplus:] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Luteoline-7-rhamnoglucoside" RELATED [ChemIDplus:] synonym: "Scolymoside" RELATED [KEGG COMPOUND:] synonym: "Luteolin-7-O-rhamnoside" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolin 7-O-neohesperidoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHPPXMGVUDNKLV-KMFFXDMSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545966 "ChEMBL COMPOUND" xref: KEGG COMPOUND:25694-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C12630 "KEGG COMPOUND" xref: ChemIDplus:25694-72-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:25495 [Term] id: CHEBI:28314 name: 6-methoxyluteolin 7-alpha-L-rhamnoside alt_id: CHEBI:2211 alt_id: CHEBI:20739 def: "An alpha-L-rhamnoside that has formula C22H22O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxyluteolin 7-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXCXDWDJBSJZOU-CKPDRDNLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10104 "KEGG COMPOUND" xref: KEGG COMPOUND:35682-55-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:27848 [Term] id: CHEBI:6553 name: lucenin-2 def: "A C-glycosyl compound that has formula C27H30O16." [] synonym: "Lucenin-2" EXACT [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolin 6,8-di-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLPSOQFIIQIIAX-VQVVXJKKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10102 "KEGG COMPOUND" xref: KEGG COMPOUND:29428-58-8 "CAS Registry Number" xref: Beilstein:1338702 "Beilstein Registry Number" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:7781 name: orientin def: "A C-glycosyl compound that has formula C21H20O11." [] synonym: "2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Orientin" EXACT [KEGG COMPOUND:] synonym: "Luteolin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "8-beta-D-glucosylluteolin" RELATED [ChEBI:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLAPMLGJVGLZOV-VPRICQMDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10114 "KEGG COMPOUND" xref: KEGG COMPOUND:28608-75-5 "CAS Registry Number" xref: ChEMBL:545860 "ChEMBL COMPOUND" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:6579 name: luteolin 7-O-(6-O-malonyl-beta-D-glucoside) def: "A beta-D-glucoside that has formula C24H22O14." [] synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" RELATED [ChEBI:] synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNDGJCZQVKFBPI-ASDZUOGYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:98767-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C10103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:22798 [Term] id: CHEBI:17965 name: isoorientin alt_id: CHEBI:14471 alt_id: CHEBI:24905 alt_id: CHEBI:6034 def: "A C-glycosyl compound consisting of luteolin having a beta-D-glucosyl residue at the 6-position." [] synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Homoorientin" RELATED [ChemIDplus:] synonym: "Isoorientin" EXACT [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4261-42-1 "CAS Registry Number" xref: ChEMBL:509999 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01821 "KEGG COMPOUND" xref: KEGG COMPOUND:4261-42-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:20857 relationship: is_conjugate_acid_of CHEBI:58333 [Term] id: CHEBI:28596 name: isoorientin 2''-O-rhamnoside alt_id: CHEBI:24906 alt_id: CHEBI:6035 def: "A rhamnoside that has formula C27H30O16." [] synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoorientin 2''-O-rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUYFTHKQEWZTHY-LQQQXCKLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03870 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17965 is_a: CHEBI:26547 [Term] id: CHEBI:17558 name: quercitrin alt_id: CHEBI:26485 alt_id: CHEBI:14996 alt_id: CHEBI:8705 def: "A rhamnoside that has formula C21H20O11." [] synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [ChEBI:] synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [ChemIDplus:] synonym: "quercetin-3-L-rhamnoside" RELATED [ChEBI:] synonym: "Quercitrin" EXACT [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:230164 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01750 "KEGG COMPOUND" xref: KEGG COMPOUND:522-12-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:15864 relationship: is_conjugate_acid_of CHEBI:58192 is_a: CHEBI:26547 [Term] id: CHEBI:42567 name: fisetin alt_id: CHEBI:42562 alt_id: CHEBI:5064 def: "A tetrahydroxyflavone that has formula C15H10O6." [] synonym: "7,3',4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:] synonym: "5-Desoxyquercetin" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',7-Tetrahydroxyflavone" RELATED [ChemIDplus:] synonym: "Fisetin" EXACT [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:142756 "ChEMBL COMPOUND" xref: ChemIDplus:528-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C10041 "KEGG COMPOUND" xref: KEGG COMPOUND:528-48-3 "CAS Registry Number" xref: Beilstein:292829 "Beilstein Registry Number" is_a: CHEBI:38684 [Term] id: CHEBI:27116 name: trihydroxyflavone synonym: "trihydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:18388 name: apigenin alt_id: CHEBI:22588 alt_id: CHEBI:12084 alt_id: CHEBI:2768 def: "A trihydroxyflavone that has formula C15H10O5." [] synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4',5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Apigenin" EXACT [KEGG COMPOUND:] synonym: "5,7,4'-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:262620 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12110005 "LIPID MAPS instance" xref: ChEMBL:101564 "ChEMBL COMPOUND" xref: ChemIDplus:520-36-5 "CAS Registry Number" xref: KEGG COMPOUND:C01477 "KEGG COMPOUND" xref: KEGG COMPOUND:520-36-5 "CAS Registry Number" is_a: CHEBI:27116 relationship: is_conjugate_acid_of CHEBI:58470 [Term] id: CHEBI:16778 name: apigenin 7-O-beta-D-glucoside alt_id: CHEBI:20780 alt_id: CHEBI:2282 alt_id: CHEBI:12252 def: "A beta-D-glucoside that has formula C21H20O10." [] synonym: "apigenin 7-O-beta-D-glucoside" EXACT [ChemIDplus:] synonym: "Cosmosioside" RELATED [ChemIDplus:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Apigetrin" RELATED [KEGG COMPOUND:] synonym: "Cosmetin" RELATED [KEGG COMPOUND:] synonym: "Cosmosiin" RELATED [KEGG COMPOUND:] synonym: "Apigenin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone" RELATED [UniProt:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545924 "ChEMBL COMPOUND" xref: ChemIDplus:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C04608 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_role CHEBI:35475 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:16954 name: vitexin alt_id: CHEBI:15315 alt_id: CHEBI:10012 alt_id: CHEBI:27308 def: "An apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet" [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "apigenin 8-C-glucoside" RELATED [IUBMB:] synonym: "Apigenin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Vitexin" EXACT [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545852 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01460 "KEGG COMPOUND" xref: KEGG COMPOUND:3681-93-4 "CAS Registry Number" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:18388 relationship: is_conjugate_acid_of CHEBI:57963 [Term] id: CHEBI:16631 name: vitexin 2''-O-beta-D-glucoside alt_id: CHEBI:10013 alt_id: CHEBI:27309 alt_id: CHEBI:15316 def: "A beta-D-glucoside that has formula C27H30O15." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2''-O-Glucosylvitexin" RELATED [KEGG COMPOUND:] synonym: "Vitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Flavosativaside" RELATED [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:61360-94-9 "CAS Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16954 relationship: is_conjugate_acid_of CHEBI:57842 [Term] id: CHEBI:32298 name: vitexin 2''-O-alpha-L-rhamnoside def: "A derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety." [] synonym: "Apigenin-8-C-glucoside-2'-rhamnoside" RELATED [ChemIDplus:] synonym: "Vitexin 2''-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "2-O-Rhamnosylvitexin" RELATED [ChEBI:] synonym: "2''-O-Rhamnosylvitexin" RELATED [KEGG COMPOUND:] synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:] synonym: "Vitexin-2''-rhamnoside" RELATED [ChemIDplus:] synonym: "C27H30O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:64820-99-1 "CAS Registry Number" xref: Beilstein:6885855 "Beilstein Registry Number" xref: ChemIDplus:64820-99-1 "CAS Registry Number" xref: ChEMBL:1175438 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12628 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:16954 relationship: is_conjugate_acid_of CHEBI:60013 [Term] id: CHEBI:31143 name: 7-O-methylvitexin 2''-O-alpha-L-rhamnoside def: "A derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene." [] synonym: "Isoswertisin 2''-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:] synonym: "2''-O-Rhamnosylisoswertisin" RELATED [KEGG COMPOUND:] synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFUYHHROXLKXRR-WBXLRLGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:64821-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C12629 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:16954 [Term] id: CHEBI:18330 name: isovitexin alt_id: CHEBI:22806 alt_id: CHEBI:2771 alt_id: CHEBI:14482 def: "A C-glycosyl compound that has formula C21H20O10." [] synonym: "6-Glucosylapigenin" RELATED [ChemIDplus:] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-isovitexin" RELATED [ChEBI:] synonym: "Isovitexin" EXACT [KEGG COMPOUND:] synonym: "Apigenin 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Saponaretin" RELATED [KEGG COMPOUND:] synonym: "Apigenin-6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "6-C-Glucosylapigenin" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:66651 "Beilstein Registry Number" xref: ChEMBL:562920 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01714 "KEGG COMPOUND" xref: KEGG COMPOUND:29702-25-8 "CAS Registry Number" xref: KEGG COMPOUND:38953-85-4 "CAS Registry Number" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:18388 relationship: is_conjugate_acid_of CHEBI:58447 [Term] id: CHEBI:17379 name: isovitexin 2''-O-beta-D-glucoside alt_id: CHEBI:6071 alt_id: CHEBI:24931 alt_id: CHEBI:14483 def: "A beta-D-glucoside that has formula C27H30O15." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isovitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04199 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18330 relationship: is_conjugate_acid_of CHEBI:58124 [Term] id: CHEBI:31227 name: apigenin 7-O-neohesperidoside def: "An apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] synonym: "Rhoifoloside" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Apigenin-7-O-rhamnoglucoside" RELATED [ChemIDplus:] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Rhoifolin" RELATED [KEGG COMPOUND:] synonym: "C27H30O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:490247 "ChEMBL COMPOUND" xref: KEGG DRUG:17306-46-6 "CAS Registry Number" xref: ChemIDplus:17306-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C12627 "KEGG COMPOUND" xref: Beilstein:73879 "Beilstein Registry Number" is_a: CHEBI:25495 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:27431 name: 5-deoxykaempferol alt_id: CHEBI:2053 alt_id: CHEBI:20567 is_a: CHEBI:27116 [Term] id: CHEBI:18016 name: 3',4',5-trihydroxy-3,6,7-trimethoxyflavone alt_id: CHEBI:1320 alt_id: CHEBI:19823 alt_id: CHEBI:11670 def: "A trimethoxyflavone that has formula C18H16O8." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5-Trihydroxy-3,6,7-trimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYWLLSQTJBXAPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:561600 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04552 "KEGG COMPOUND" is_a: CHEBI:27116 is_a: CHEBI:27124 [Term] id: CHEBI:5262 name: galangin def: "A trihydroxyflavone that has formula C15H10O5." [] synonym: "norizalpinin" RELATED [IUPHAR:] synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Galangin" EXACT [KEGG COMPOUND:] synonym: "3,5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3,5,7-triOH-flavone" RELATED [IUPHAR:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10044 "KEGG COMPOUND" xref: KEGG COMPOUND:548-83-4 "CAS Registry Number" xref: Beilstein:272179 "Beilstein Registry Number" xref: ChemIDplus:548-83-4 "CAS Registry Number" xref: ChEMBL:219522 "ChEMBL COMPOUND" is_a: CHEBI:27116 [Term] id: CHEBI:2303 name: 8-(1,1-dimethylallyl)galangin alt_id: CHEBI:420481 def: "A prenyl flavonol isolated from platanus acerifolia buds." [] synonym: "8-(1,1-DMA)galangin" RELATED [KEGG COMPOUND:] synonym: "8-(1,1-Dimethylallyl)galangin" EXACT [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(1,1-Dimethyl-allyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one" RELATED [ChEMBL:] synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXSVXVQCSMKRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3566030 "Beilstein Registry Number" xref: KEGG COMPOUND:C11581 "KEGG COMPOUND" is_a: CHEBI:27116 relationship: has_functional_parent CHEBI:5262 [Term] id: CHEBI:2979 name: baicalein def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7." [] synonym: "5,6,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Baicalein" EXACT [KEGG COMPOUND:] synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXNFHKRTJBSTCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:491-67-8 "CAS Registry Number" xref: KEGG COMPOUND:491-67-8 "CAS Registry Number" xref: Beilstein:272683 "Beilstein Registry Number" xref: ChEMBL:103665 "ChEMBL COMPOUND" xref: CiteXplore:10724177 "PubMed citation" xref: KEGG COMPOUND:C10023 "KEGG COMPOUND" is_a: CHEBI:27116 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:49020 relationship: has_role CHEBI:49023 relationship: has_role CHEBI:64995 relationship: has_role CHEBI:64996 [Term] id: CHEBI:18200 name: isoscoparin alt_id: CHEBI:14480 alt_id: CHEBI:24924 alt_id: CHEBI:6057 def: "A glycosyloxyflavone that has formula C22H22O11." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoscoparin" EXACT [KEGG COMPOUND:] synonym: "Chrysoeriol 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:20013-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C10096 "KEGG COMPOUND" is_a: CHEBI:50018 is_a: CHEBI:27116 is_a: CHEBI:25401 relationship: is_conjugate_acid_of CHEBI:58407 [Term] id: CHEBI:2382 name: acerosin def: "A trimethoxyflavone that has formula C18H16O8." [] synonym: "Acerosin" EXACT [KEGG COMPOUND:] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTMNGQCCCWTUQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1406179 "Beilstein Registry Number" xref: KEGG COMPOUND:C09982 "KEGG COMPOUND" xref: ChemIDplus:15835-74-2 "CAS Registry Number" xref: KEGG COMPOUND:15835-74-2 "CAS Registry Number" is_a: CHEBI:27116 is_a: CHEBI:27124 [Term] id: CHEBI:7642 name: norwogonin def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8." [] synonym: "2-Phenyl-5,7,8-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7,8-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Norwogonin" EXACT [KEGG COMPOUND:] synonym: "5,7,8-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFKKRRMUPBBYRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4443-09-8 "CAS Registry Number" xref: ChEMBL:583754 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10113 "KEGG COMPOUND" xref: KEGG COMPOUND:4443-09-8 "CAS Registry Number" xref: ChemIDplus:272168 "Beilstein Registry Number" is_a: CHEBI:27116 [Term] id: CHEBI:38687 name: monohydroxyflavone synonym: "monohydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 [Term] id: CHEBI:5078 name: flavonol def: "A monohydroxyflavone that has formula C15H10O3." [] synonym: "3-Hydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "flavon-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-phenylchromone" RELATED [NIST Chemistry WebBook:] synonym: "Flavonol" EXACT [KEGG COMPOUND:] synonym: "3-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(oc2ccccc2c1=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVQAJTFOCKOKIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:454998 "Gmelin Registry Number" xref: KEGG COMPOUND:C01495 "KEGG COMPOUND" xref: KEGG COMPOUND:577-85-5 "CAS Registry Number" xref: ChemIDplus:577-85-5 "CAS Registry Number" xref: Beilstein:15789 "Beilstein Registry Number" xref: NIST Chemistry WebBook:577-85-5 "CAS Registry Number" xref: ChEMBL:186618 "ChEMBL COMPOUND" is_a: CHEBI:38687 is_a: CHEBI:28802 [Term] id: CHEBI:16816 name: flavonol 3-O-beta-D-glucoside alt_id: CHEBI:24046 alt_id: CHEBI:14265 alt_id: CHEBI:24051 alt_id: CHEBI:14264 alt_id: CHEBI:5085 alt_id: CHEBI:13640 alt_id: CHEBI:15921 alt_id: CHEBI:5080 synonym: "flavonol 3-O-beta-D-glucosides" RELATED [ChEBI:] synonym: "Flavonol 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-glycoside" RELATED [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03946 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:17155 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:25137 alt_id: CHEBI:6663 alt_id: CHEBI:14567 synonym: "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-(6-O-malonyl-beta-D-glucoside)s" RELATED [ChEBI:] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H17O11R5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04385 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 relationship: is_conjugate_acid_of CHEBI:58034 [Term] id: CHEBI:38404 name: flavonol 3-O-D-galactoside def: "A D-galactoside that has formula C21H20O8." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUDNWQSXPROHLK-LEIZQOOTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:20961 [Term] id: CHEBI:28321 name: flavonol 3-O-D-xylosyl-D-galactoside alt_id: CHEBI:5081 alt_id: CHEBI:24047 def: "A xylosylgalactoside that has formula C26H28O12." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-D-xylosylgalactoside" RELATED [KEGG COMPOUND:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUWNMMELNULIT-OFIMPLMVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04193 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:27351 [Term] id: CHEBI:27687 name: flavonol 3-O-D-xylosyl-D-glucoside alt_id: CHEBI:5082 alt_id: CHEBI:24048 def: "A xylosylglucoside that has formula C26H28O12." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-D-xylosylglucoside" RELATED [KEGG COMPOUND:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUWNMMELNULIT-VVBIFFPESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04068 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:27352 [Term] id: CHEBI:52142 name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:] synonym: "C27H25O13R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15581 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:52143 name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:] synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C33H35O18R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15582 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:52144 name: flavonol 7-O-beta-D-glucoside synonym: "Flavonol 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C21H16O9R4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15580 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 relationship: is_conjugate_acid_of CHEBI:58883 [Term] id: CHEBI:14268 name: flavonol 3-O-glycoside synonym: "flavonol 3-O-glycoside" EXACT [ChEBI:] synonym: "flavonol 3-O-glycosides" RELATED [ChEBI:] synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:] synonym: "OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:16658 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s alt_id: CHEBI:24049 alt_id: CHEBI:5083 alt_id: CHEBI:14267 synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]" RELATED [ChEBI:] synonym: "Flavonol 3-O-D-xylosylglycoside" RELATED [KEGG COMPOUND:] synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "OCC1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:19946 [Term] id: CHEBI:52223 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]s synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16658 [Term] id: CHEBI:52224 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]s synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]" RELATED [ChEBI:] synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16658 [Term] id: CHEBI:17952 name: flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]s alt_id: CHEBI:24050 alt_id: CHEBI:5084 alt_id: CHEBI:14266 synonym: "Flavonol 3-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H25O12R5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([*])cc([*])c4c3=O)-c3cc([*])c([*])c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04194 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:26548 [Term] id: CHEBI:25241 name: methoxyflavone synonym: "methoxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 [Term] id: CHEBI:23798 name: dimethoxyflavone synonym: "dimethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 [Term] id: CHEBI:25401 name: monomethoxyflavone synonym: "monomethoxyflavone" EXACT [ChEBI:] synonym: "monomethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 [Term] id: CHEBI:27124 name: trimethoxyflavone synonym: "trimethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 [Term] id: CHEBI:2980 name: 5,6,7-trimethoxyflavone def: "A trimethoxyflavone that has formula C18H16O5." [] synonym: "Baicalein 5,6,7-trimethyl ether" RELATED [KEGG COMPOUND:] synonym: "5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJNJAUYFFFOFBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:973-67-1 "CAS Registry Number" xref: Beilstein:300583 "Beilstein Registry Number" xref: KEGG COMPOUND:C10024 "KEGG COMPOUND" xref: ChEMBL:405257 "ChEMBL COMPOUND" is_a: CHEBI:27124 [Term] id: CHEBI:38724 name: pentamethoxyflavone synonym: "pentamethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 [Term] id: CHEBI:9400 name: tangeretin def: "A pentamethoxyflavone that has formula C20H20O7." [] synonym: "Tangeretin" EXACT [KEGG COMPOUND:] synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8,4'-Pentamethoxyflavone" RELATED [KEGG COMPOUND:] synonym: "4',5,6,7,8-pentamethoxyflavone" RELATED [ChemIDplus:] synonym: "C20H20O7" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSUXBXHSYSGDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10190 "KEGG COMPOUND" xref: KEGG COMPOUND:481-53-8 "CAS Registry Number" xref: ChemIDplus:481-53-8 "CAS Registry Number" xref: Beilstein:351695 "Beilstein Registry Number" xref: ChEMBL:221732 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:38724 [Term] id: CHEBI:42491 name: flavone alt_id: CHEBI:5076 alt_id: CHEBI:42486 def: "A chromone that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2." [] synonym: "2-Phenyl-4-benzopyron" RELATED [KEGG COMPOUND:] synonym: "2-Phenylbenzopyran-4-one" RELATED [HMDB:] synonym: "2-Phenyl-4-chromone" RELATED [KEGG COMPOUND:] synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylchromone" RELATED [NIST Chemistry WebBook:] synonym: "Flavon" RELATED [ChEBI:] synonym: "2-phenyl-gamma-benzopyrone" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "Flavone" EXACT [KEGG COMPOUND:] synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [PDBeChem:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1cc(oc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11370674 "PubMed citation" xref: CiteXplore:18596412 "PubMed citation" xref: CiteXplore:17347140 "PubMed citation" xref: Reaxys:157598 "Reaxys Registry Number" xref: HMDB:HMDB03075 "HMDB" xref: CiteXplore:12063116 "PubMed citation" xref: ChEMBL:118145 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10043 "KEGG COMPOUND" xref: NIST Chemistry WebBook:525-82-6 "CAS Registry Number" xref: Gmelin:1224858 "Gmelin Registry Number" xref: KEGG COMPOUND:525-82-6 "CAS Registry Number" xref: ChemIDplus:525-82-6 "CAS Registry Number" xref: Beilstein:157598 "Beilstein Registry Number" xref: PDBeChem:FLN "PDBeChem" is_a: CHEBI:24043 [Term] id: CHEBI:50018 name: glycosyloxyflavone synonym: "glycosyloxyflavone" EXACT [ChEBI:] synonym: "glycosyloxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 is_a: CHEBI:24400 [Term] id: CHEBI:38757 name: isoflavones alt_id: CHEBI:24889 alt_id: CHEBI:24894 def: "A chromone that is 3-phenyl-4H-chromen-4-one or any of derivative thereof." [] synonym: "an isoflavone" RELATED [ChEBI:] synonym: "isoflavones" EXACT [ChEBI:] synonym: "C15O2R10" RELATED FORMULA [ChEBI:] synonym: "[*]c1c([*])c([*])c([*])c(c1[*])-c1c([*])oc2c([*])c([*])c([*])c([*])c2c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00799 "KEGG COMPOUND" xref: MetaCyc:Isoflavones "MetaCyc" is_a: CHEBI:23238 is_a: CHEBI:50753 [Term] id: CHEBI:50278 name: oxoisoflavone synonym: "oxoisoflavones" RELATED [ChEBI:] synonym: "oxoisoflavone" EXACT [ChEBI:] is_a: CHEBI:38757 [Term] id: CHEBI:3162 name: bowdichione def: "An oxoisoflavone that has formula C16H10O6." [] synonym: "Bowdichione" EXACT [KEGG COMPOUND:] synonym: "2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxybenzo-1,4-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCAIEHBYLQNGAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10202 "KEGG COMPOUND" xref: KEGG COMPOUND:53774-75-7 "CAS Registry Number" xref: Beilstein:1656717 "Beilstein Registry Number" xref: ChEMBL:714244 "ChEMBL COMPOUND" is_a: CHEBI:38756 is_a: CHEBI:38755 is_a: CHEBI:50278 [Term] id: CHEBI:55551 name: dalnigrein def: "An isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." [] synonym: "7-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCBHUSZRPOFQMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1269769 "Beilstein Registry Number" is_a: CHEBI:38756 is_a: CHEBI:38757 [Term] id: CHEBI:18220 name: isoflavone alt_id: CHEBI:14467 alt_id: CHEBI:24892 alt_id: CHEBI:6013 def: "The parent member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group." [] synonym: "Isoflavon" RELATED [ChEBI:] synonym: "3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Isoflavone" EXACT [KEGG COMPOUND:] synonym: "3-Phenylchromone" RELATED [KEGG COMPOUND:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1c(coc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMNOOKGLZYEJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:157731 "Reaxys Registry Number" xref: Beilstein:157731 "Beilstein Registry Number" xref: ChemIDplus:574-12-9 "CAS Registry Number" xref: LIPID MAPS:LMPK12050000 "LIPID MAPS instance" xref: Gmelin:1224833 "Gmelin Registry Number" xref: ChEMBL:393946 "ChEMBL COMPOUND" is_a: CHEBI:38757 [Term] id: CHEBI:55464 name: 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and an isoflavon-7-yl moiety at the anomeric position." [] synonym: "7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavones" RELATED [ChEBI:] synonym: "C11H19O10R" RELATED FORMULA [ChEBI:] is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18220 [Term] id: CHEBI:55467 name: dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." [] synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc2OCOc2cc1-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H32O16/c1-37-15-5-19-18(41-11-42-19)3-12(15)14-8-39-16-6-20(17(38-2)4-13(16)22(14)32)43-27-25(24(34)23(33)21(7-30)44-27)45-28-26(35)29(36,9-31)10-40-28/h3-6,8,21,23-28,30-31,33-36H,7,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLPKVDNSOPLGF-MIKDDSNXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:55464 [Term] id: CHEBI:55550 name: dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." [] synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H36O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-10-42-17-8-21(19(40-3)6-14(17)23(15)33)44-28-26(25(35)24(34)22(9-31)45-28)46-29-27(36)30(37,11-32)12-43-29/h5-8,10,22,24-29,31-32,34-37H,9,11-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULXZEHJMDRZZBI-FGJWSUPPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:55464 [Term] id: CHEBI:55549 name: dalpatein def: "An isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." [] synonym: "7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GYUPEJCNVAKZSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1440356 "Reaxys Registry Number" xref: Beilstein:1440356 "Beilstein Registry Number" is_a: CHEBI:38756 relationship: has_functional_parent CHEBI:18220 [Term] id: CHEBI:38755 name: hydroxyisoflavone synonym: "hydroxyisoflavones" RELATED [ChEBI:] is_a: CHEBI:38757 [Term] id: CHEBI:27917 name: luteone alt_id: CHEBI:6585 alt_id: CHEBI:25092 def: "A hydroxyisoflavone that has formula C20H18O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteone" EXACT [KEGG COMPOUND:] synonym: "C20H18O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMPVAPMCVABQPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41743-56-0 "CAS Registry Number" xref: ChEMBL:661719 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10498 "KEGG COMPOUND" xref: KEGG COMPOUND:41743-56-0 "CAS Registry Number" is_a: CHEBI:38755 [Term] id: CHEBI:27430 name: 7-O-methylluteone alt_id: CHEBI:2280 alt_id: CHEBI:12249 alt_id: CHEBI:20781 def: "A methoxyisoflavone that has formula C21H20O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone" RELATED [ChEBI:] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "7-O-Methylluteone" EXACT [KEGG COMPOUND:] synonym: "7-O-methylluteone" EXACT [ChEBI:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZPLXDBZIQMMMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4334565 "Beilstein Registry Number" xref: Beilstein:122290-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C07290 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27917 is_a: CHEBI:38756 [Term] id: CHEBI:55487 name: dihydrofuro-7-O-methylluteone def: "A 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone." [] synonym: "8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-9H-furo[2,3-f]chromen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZBAODZZJPSGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38756 relationship: has_functional_parent CHEBI:27917 [Term] id: CHEBI:28620 name: licoisoflavone A alt_id: CHEBI:25034 alt_id: CHEBI:6455 is_a: CHEBI:38755 [Term] id: CHEBI:12256 name: 7-hydroxyisoflavone def: "A hydroxyisoflavone that has formula C15H10O3." [] synonym: "4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WMKOZARWBMFKAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:561622 "ChEMBL COMPOUND" xref: ChemIDplus:13057-72-2 "CAS Registry Number" is_a: CHEBI:38755 [Term] id: CHEBI:18174 name: 7-hydroxyisoflavone 7-O-beta-D-glucoside alt_id: CHEBI:6014 alt_id: CHEBI:14468 alt_id: CHEBI:24893 def: "A beta-D-glucoside that has formula C21H20O8." [] synonym: "4-oxo-3-phenyl-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoflavone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHVBPFQVSIWBOU-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:57690 "Beilstein Registry Number" xref: KEGG COMPOUND:C04074 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:12256 [Term] id: CHEBI:28088 name: genistein alt_id: CHEBI:24204 alt_id: CHEBI:42763 alt_id: CHEBI:5302 def: "A phytoestrogenic isoflavone with antioxidant properties." [] synonym: "Sophoricol" RELATED BRAND_NAME [DrugBank:] synonym: "Prunetol" RELATED BRAND_NAME [DrugBank:] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "GENISTEIN" EXACT [PDBeChem:] synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [KEGG COMPOUND:] synonym: "Genistein" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:102658 "ChEMBL COMPOUND" xref: CiteXplore:10741415 "PubMed citation" xref: Beilstein:263823 "Beilstein Registry Number" xref: DrugBank:DB01645 "DrugBank" xref: Wikipedia:Genistein "Wikipedia" xref: ChemIDplus:446-72-0 "CAS Registry Number" xref: PDBeChem:GEN "PDBeChem" xref: KEGG COMPOUND:C06563 "KEGG COMPOUND" xref: KEGG COMPOUND:446-72-0 "CAS Registry Number" is_a: CHEBI:38755 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38637 relationship: has_role CHEBI:50750 [Term] id: CHEBI:27514 name: genistein 7-O-beta-D-glucoside alt_id: CHEBI:5303 alt_id: CHEBI:24205 def: "A beta-D-glucoside that has formula C21H20O10." [] synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [ChemIDplus:] synonym: "Genistein 7-glucoside" RELATED [ChEBI:] synonym: "Genistoside" RELATED [ChemIDplus:] synonym: "Genisteol 7-monoglucoside" RELATED [ChemIDplus:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Genistine" RELATED [ChemIDplus:] synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Genistin" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCOLJUOHXJRHDI-CMWLGVBASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:529-59-9 "CAS Registry Number" xref: ChEMBL:545834 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C09126 "KEGG COMPOUND" xref: KEGG COMPOUND:529-59-9 "CAS Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28088 [Term] id: CHEBI:55452 name: genistin 4',6''-disulfate(2-) def: "The conjugate base of genistin 4',6''-disulfate." [] synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfonato-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "genistin 4',6''-disulfate" RELATED [ChEBI:] synonym: "C21H18O16S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZJAQZQOABSPV-CMWLGVBASA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:27514 relationship: is_conjugate_base_of CHEBI:55457 [Term] id: CHEBI:28197 name: daidzein alt_id: CHEBI:4306 alt_id: CHEBI:23558 def: "A hydroxyisoflavone that has formula C15H10O4." [] synonym: "4',7-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7,4'-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "Daidzein" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:103281 "ChEMBL COMPOUND" xref: ChemIDplus:486-66-8 "CAS Registry Number" xref: Beilstein:231523 "Beilstein Registry Number" xref: KEGG COMPOUND:486-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C10208 "KEGG COMPOUND" is_a: CHEBI:38755 [Term] id: CHEBI:27479 name: 2'-hydroxydaidzein alt_id: CHEBI:19266 alt_id: CHEBI:11399 alt_id: CHEBI:841 def: "A hydroxyisoflavone that has formula C15H10O5." [] synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [ChemIDplus:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2'-Hydroxydaidzein" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7678-85-5 "CAS Registry Number" xref: Beilstein:1256280 "Beilstein Registry Number" xref: ChEMBL:101565 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02495 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:38755 [Term] id: CHEBI:42202 name: daidzein 7-O-beta-D-glucoside alt_id: CHEBI:4307 alt_id: CHEBI:42197 def: "A beta-D-glucoside that has formula C21H20O9." [] synonym: "Daidzin" RELATED [KEGG COMPOUND:] synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "DAIDZIN" RELATED [PDBeChem:] synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545821 "ChEMBL COMPOUND" xref: Beilstein:59741 "Beilstein Registry Number" xref: KEGG COMPOUND:552-66-9 "CAS Registry Number" xref: KEGG COMPOUND:C10216 "KEGG COMPOUND" xref: ChemIDplus:552-66-9 "CAS Registry Number" xref: PDBeChem:DZN "PDBeChem" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:22798 [Term] id: CHEBI:17793 name: calycosin alt_id: CHEBI:13938 alt_id: CHEBI:22989 alt_id: CHEBI:3334 def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "calycosin" EXACT [UniProt:] synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-hydroxy-formononetin" RELATED [ChEBI:] synonym: "3'-hydroxyformononetin" RELATED [ChEBI:] synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "Calycosin" EXACT [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:507127 "ChEMBL COMPOUND" xref: Beilstein:1292488 "Beilstein Registry Number" xref: Reaxys:1292488 "Reaxys Registry Number" xref: ChemIDplus:20575-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C01562 "KEGG COMPOUND" xref: KEGG COMPOUND:20575-57-9 "CAS Registry Number" is_a: CHEBI:38755 is_a: CHEBI:38756 [Term] id: CHEBI:17574 name: biochanin A alt_id: CHEBI:22876 alt_id: CHEBI:3105 alt_id: CHEBI:13903 def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "4'-methylgenistein" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "olmelin" RELATED [ChEBI:] synonym: "Biochanin A" EXACT [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:278107 "Beilstein Registry Number" xref: ChEMBL:320354 "ChEMBL COMPOUND" xref: ChemIDplus:491-80-5 "CAS Registry Number" xref: KEGG COMPOUND:491-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C00814 "KEGG COMPOUND" is_a: CHEBI:38755 is_a: CHEBI:38756 relationship: is_conjugate_acid_of CHEBI:58194 [Term] id: CHEBI:28556 name: biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:31287 alt_id: CHEBI:20677 alt_id: CHEBI:2152 def: "A beta-D-glucoside that has formula C25H24O13." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [IUBMB:] synonym: "Biochanin A 7-O-beta-D-glucoside 6''-O-malonate" RELATED [KEGG COMPOUND:] synonym: "Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "C25H24O13" RELATED FORMULA [ChEBI:] synonym: "C25H24O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRCBYTZZZFFKEN-RBZNUJCTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12625 "KEGG COMPOUND" xref: KEGG COMPOUND:34232-17-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17574 relationship: is_conjugate_acid_of CHEBI:58577 is_a: CHEBI:22798 [Term] id: CHEBI:28751 name: biochanin A 7-O-beta-D-glucoside alt_id: CHEBI:3106 alt_id: CHEBI:22877 def: "A beta-D-glucoside that has formula C22H22O10." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-beta-D-glucoside" EXACT [IUBMB:] synonym: "Biochanin A-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFEUICHQZGNOHD-RECXWPGBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05376 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17574 is_a: CHEBI:22798 [Term] id: CHEBI:28206 name: 2'-hydroxyisoflavones alt_id: CHEBI:19269 alt_id: CHEBI:844 def: "Any hydroxyisoflavone which has a hydroxy group at the 2-position of the phenyl substituent." [] synonym: "a 2'-hydroxyisoflavone" RELATED [ChEBI:] synonym: "2'-Hydroxyisoflavone" RELATED [KEGG COMPOUND:] synonym: "C15HO3R9" RELATED FORMULA [ChEBI:] synonym: "Oc1c([*])c([*])c([*])c([*])c1-c1c([*])oc2c([*])c([*])c([*])c([*])c2c1=O" RELATED SMILES [ChEBI:] xref: MetaCyc:2-Hydroxyisoflavones "MetaCyc" xref: KEGG COMPOUND:C02921 "KEGG COMPOUND" is_a: CHEBI:38755 [Term] id: CHEBI:8600 name: prunetin def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [ChEBI:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Prunetin" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:552-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C10521 "KEGG COMPOUND" xref: KEGG COMPOUND:552-59-0 "CAS Registry Number" xref: ChEMBL:561633 "ChEMBL COMPOUND" is_a: CHEBI:38756 is_a: CHEBI:38755 [Term] id: CHEBI:50399 name: 3',4',7-trihydroxyisoflavone alt_id: CHEBI:33177 alt_id: CHEBI:34315 def: "A hydroxyisoflavone that has formula C15H10O5." [] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',7-trihydroxyisoflavone" EXACT [ChemIDplus:] synonym: "3',4',7-Trihydroxyisoflavone" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:112227 "ChEMBL COMPOUND" xref: ChemIDplus:485-63-2 "CAS Registry Number" xref: Beilstein:251800 "Beilstein Registry Number" xref: KEGG COMPOUND:C14313 "KEGG COMPOUND" xref: KEGG COMPOUND:485-63-2 "CAS Registry Number" is_a: CHEBI:38755 [Term] id: CHEBI:55465 name: 7-hydroxyisoflavones def: "A hydroxyisoflavone compound having a hydroxy group at the 7-position." [] is_a: CHEBI:38755 [Term] id: CHEBI:18088 name: formononetin alt_id: CHEBI:14279 alt_id: CHEBI:24086 alt_id: CHEBI:18194 alt_id: CHEBI:5146 def: "A methoxyisoflavone that has formula C16H12O4." [] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "formononetin" EXACT [UniProt:] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI:] synonym: "Formononetin" EXACT [KEGG COMPOUND:] synonym: "C16H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1288158 "Beilstein Registry Number" xref: ChEMBL:491222 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00858 "KEGG COMPOUND" xref: KEGG COMPOUND:485-72-3 "CAS Registry Number" is_a: CHEBI:38755 is_a: CHEBI:38756 [Term] id: CHEBI:7775 name: ononin def: "A beta-D-glucoside that has formula C22H22O9." [] synonym: "Ononin" EXACT [KEGG COMPOUND:] synonym: "3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Formononetin glucoside" RELATED [ChemIDplus:] synonym: "C22H22O9" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:563002 "ChEMBL COMPOUND" xref: Beilstein:63067 "Beilstein Registry Number" xref: KEGG COMPOUND:C10509 "KEGG COMPOUND" xref: ChemIDplus:486-62-4 "CAS Registry Number" xref: KEGG COMPOUND:486-62-4 "CAS Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18088 [Term] id: CHEBI:17678 name: 2'-hydroxyformononetin alt_id: CHEBI:19268 alt_id: CHEBI:11401 alt_id: CHEBI:843 def: "A hydroxyisoflavone that has formula C16H12O5." [] synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-hydroformononetin" RELATED [ChEBI:] synonym: "2'-Hydroxyformononetin" EXACT [KEGG COMPOUND:] synonym: "2'-Hydroformononetin" RELATED [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKHHKXCBFHUOHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:523009 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02920 "KEGG COMPOUND" xref: KEGG COMPOUND:1890-99-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:18088 is_a: CHEBI:38755 [Term] id: CHEBI:61312 name: 5-hydroxypseudobaptigenin def: "A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7, and with the phenyl group at position 3 replaced by a 1,3-benzodioxol-5-yl group." [] synonym: "5,7-dihydroxy-3',4'-(methylenedioxy)isoflavone" RELATED [ChEBI:] synonym: "3-(benzo[d][1,3]dioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one" RELATED [ChEBI:] synonym: "3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "C16H10O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNFXYMBRFDJYCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:309023 "Reaxys Registry Number" xref: SUBMITTER:CPD-12508 "MetaCyc" xref: ChEMBL:698185 "ChEMBL COMPOUND" is_a: CHEBI:38755 relationship: is_conjugate_acid_of CHEBI:61339 [Term] id: CHEBI:8602 name: pseudobaptigenin def: "A hydroxyisoflavone in which the hydroxy group is at position 7 and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group." [] synonym: "3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "psi-baptigenin" RELATED [ChemIDplus:] synonym: "7-hydroxy-3',4'-(methylenedioxy)isoflavone" RELATED [ChEBI:] synonym: "pseudobaptisin aglycone" RELATED [ChEBI:] synonym: "pseudobaptigenin" EXACT [UniProt:] synonym: "C16H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3628 "MetaCyc" xref: ChEMBL:542505 "ChEMBL COMPOUND" xref: ChemIDplus:90-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C10522 "KEGG COMPOUND" xref: KEGG COMPOUND:90-29-9 "CAS Registry Number" xref: Reaxys:290453 "Reaxys Registry Number" is_a: CHEBI:38755 [Term] id: CHEBI:8359 name: pratensein def: "A hydroxyisoflavone in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position." [] synonym: "3'-hydroxy-biochanin A" RELATED [ChEBI:] synonym: "3'-hydroxybiochanin A" RELATED [ChEBI:] synonym: "Pratensein" EXACT [KEGG COMPOUND:] synonym: "5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3',5,7-trihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,3'-trihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-3622 "MetaCyc" xref: ChEMBL:523005 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10520 "KEGG COMPOUND" xref: ChemIDplus:2284-31-3 "CAS Registry Number" xref: KEGG COMPOUND:2284-31-3 "CAS Registry Number" xref: Reaxys:1293940 "Reaxys Registry Number" is_a: CHEBI:38755 relationship: is_conjugate_acid_of CHEBI:61323 is_a: CHEBI:38756 [Term] id: CHEBI:38756 name: methoxyisoflavone synonym: "methoxyisoflavones" RELATED [ChEBI:] is_a: CHEBI:38757 [Term] id: CHEBI:12257 name: 7-methoxyisoflavone alt_id: CHEBI:668067 def: "A methoxyisoflavone that has formula C16H12O3." [] synonym: "7-methoxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methoxy-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "C16H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IECSQLKWZBEUGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1621-56-3 "CAS Registry Number" xref: Beilstein:220440 "Beilstein Registry Number" xref: KEGG COMPOUND:C15616 "KEGG COMPOUND" is_a: CHEBI:38756 [Term] id: CHEBI:1734 name: 4'-O-methylisoflavone alt_id: CHEBI:11914 alt_id: CHEBI:20254 def: "A methoxyisoflavone that has formula C16H12O3." [] synonym: "3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-methoxyisoflavone" RELATED [UniProt:] synonym: "4'-O-Methylisoflavone" EXACT [KEGG COMPOUND:] synonym: "C16H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKPNWPEMPODJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03074 "KEGG COMPOUND" xref: Beilstein:1288158 "Beilstein Registry Number" is_a: CHEBI:38756 [Term] id: CHEBI:23403 name: coumarins relationship: has_role CHEBI:26619 is_a: CHEBI:38445 is_a: CHEBI:26004 [Term] id: CHEBI:28126 name: 5,6,7-trimethoxycoumarin alt_id: CHEBI:1993 alt_id: CHEBI:20508 is_a: CHEBI:23403 [Term] id: CHEBI:28184 name: 7-ethoxycoumarin alt_id: CHEBI:20789 alt_id: CHEBI:2263 def: "A coumarin that has formula C11H10O3." [] synonym: "7-ethoxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Ethylumbelliferone" RELATED [NIST Chemistry WebBook:] synonym: "herniarin" RELATED [ChEBI:] synonym: "7-Ethoxycoumarin" EXACT [KEGG COMPOUND:] synonym: "C11H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIFAQMGORKPVDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:31005-02-4 "CAS Registry Number" xref: ChemIDplus:31005-02-4 "CAS Registry Number" xref: ChEMBL:415767 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11052 "KEGG COMPOUND" xref: KEGG COMPOUND:31005-02-4 "CAS Registry Number" is_a: CHEBI:23403 [Term] id: CHEBI:28794 name: coumarin alt_id: CHEBI:41552 alt_id: CHEBI:23402 alt_id: CHEBI:3906 alt_id: CHEBI:101256 def: "A chromenone having the keto group located at the 2-position." [] synonym: "2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2H-benzo[b]pyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxycinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "Cumarin" RELATED [KEGG COMPOUND:] synonym: "Benzo-a-pyrone" RELATED [KEGG COMPOUND:] synonym: "cis-o-Coumarinic acid lactone" RELATED [KEGG COMPOUND:] synonym: "o-Hydroxycinnamic acid lactone" RELATED [KEGG COMPOUND:] synonym: "2H-1-Benzopyran-2-one" RELATED [KEGG COMPOUND:] synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" RELATED [KEGG COMPOUND:] synonym: "Rattex" RELATED [KEGG COMPOUND:] synonym: "5,6-Benzo-2-pyrone" RELATED [KEGG COMPOUND:] synonym: "Coumarine" RELATED [KEGG COMPOUND:] synonym: "Tonka bean camphor" RELATED [KEGG COMPOUND:] synonym: "1,2-Benzopyrone" RELATED [KEGG COMPOUND:] synonym: "Coumarinic anhydride" RELATED [KEGG COMPOUND:] synonym: "C9H6O2" RELATED FORMULA [ChEBI:] synonym: "O=c1ccc2ccccc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19025869 "PubMed citation" xref: ChemIDplus:91-64-5 "CAS Registry Number" xref: Reaxys:383644 "Reaxys Registry Number" xref: CiteXplore:17988284 "PubMed citation" xref: HMDB:HMDB01218 "HMDB" xref: CiteXplore:21798343 "PubMed citation" xref: KEGG DRUG:D07751 "KEGG DRUG" xref: Beilstein:383644 "Beilstein Registry Number" xref: Wikipedia:Coumarin "Wikipedia" xref: CiteXplore:21462332 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: Gmelin:165222 "Gmelin Registry Number" xref: MetaCyc:COUMARIN "MetaCyc" xref: CiteXplore:21046436 "PubMed citation" xref: NIST Chemistry WebBook:91-64-5 "CAS Registry Number" xref: KEGG COMPOUND:91-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C05851 "KEGG COMPOUND" relationship: has_role CHEBI:51121 is_a: CHEBI:23403 [Term] id: CHEBI:24128 name: furanocoumarin synonym: "furanocoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 is_a: CHEBI:39432 [Term] id: CHEBI:26369 name: psoralens is_a: CHEBI:24128 [Term] id: CHEBI:28329 name: trioxsalen alt_id: CHEBI:20282 alt_id: CHEBI:1758 def: "7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis." [] synonym: "2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxysalene" RELATED INN [ChemIDplus:] synonym: "trioxysalen" RELATED INN [ChEBI:] synonym: "trioxisaleno" RELATED INN [ChemIDplus:] synonym: "6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "2',4,8-Trimethylpsoralen" RELATED [NIST Chemistry WebBook:] synonym: "Trimethylpsoralen" RELATED [ChemIDplus:] synonym: "trioxysalenum" RELATED INN [ChemIDplus:] synonym: "4,5',8-Trimethylpsoralen" RELATED [ChemIDplus:] synonym: "4,8,5'-Trimethylpsoralen" RELATED [KEGG COMPOUND:] synonym: "Trioxysalen" RELATED [KEGG COMPOUND:] synonym: "Trioxsalen" EXACT [KEGG COMPOUND:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3902-71-4 "CAS Registry Number" xref: Beilstein:221723 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3902-71-4 "CAS Registry Number" xref: KEGG DRUG:D01034 "KEGG DRUG" xref: Wikipedia:Trioxsalen "Wikipedia" xref: ChEMBL:502531 "ChEMBL COMPOUND" xref: DrugBank:DB04571 "DrugBank" xref: Patent:US3201421 "Patent" xref: KEGG COMPOUND:C09314 "KEGG COMPOUND" xref: KEGG COMPOUND:3902-71-4 "CAS Registry Number" relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50177 is_a: CHEBI:26369 [Term] id: CHEBI:28853 name: isopimpinellin alt_id: CHEBI:23815 alt_id: CHEBI:6040 def: "A psoralen that has formula C13H10O5." [] synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8-Dimethoxypsoralen" RELATED [ChemIDplus:] synonym: "5,8-Dimethoxypsoralene" RELATED [ChemIDplus:] synonym: "Isopimpinellin" EXACT [KEGG COMPOUND:] synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2ccoc2c(OC)c2oc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:262337 "Beilstein Registry Number" xref: ChEMBL:333854 "ChEMBL COMPOUND" xref: KEGG COMPOUND:482-27-9 "CAS Registry Number" is_a: CHEBI:26369 [Term] id: CHEBI:27616 name: psoralen alt_id: CHEBI:8615 alt_id: CHEBI:378534 alt_id: CHEBI:26368 def: "A furanocoumarin that is 7H-furo[3,2-g]chromene having a keto group at position 7." [] synonym: "7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "psoralene" RELATED [ChEBI:] synonym: "furocoumarin" RELATED [ChemIDplus:] synonym: "furo[4',5':6,7]coumarin" RELATED [NIST Chemistry WebBook:] synonym: "3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "Manaderm" RELATED BRAND_NAME [KEGG DRUG:] synonym: "psoralen" EXACT [UniProt:] synonym: "furo[2',3':7,6]coumarin" RELATED [NIST Chemistry WebBook:] synonym: "6,7-furanocoumarin" RELATED [NIST Chemistry WebBook:] synonym: "Ficusin" RELATED [KEGG COMPOUND:] synonym: "Psoralen" EXACT [KEGG COMPOUND:] synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C11H6O3" RELATED FORMULA [ChEBI:] synonym: "O=c1ccc2cc3ccoc3cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:152784 "Reaxys Registry Number" xref: KEGG DRUG:D08450 "KEGG DRUG" xref: CiteXplore:20196083 "PubMed citation" xref: ChemIDplus:66-97-7 "CAS Registry Number" xref: Beilstein:152784 "Beilstein Registry Number" xref: Wikipedia:Psoralen "Wikipedia" xref: CiteXplore:21468912 "PubMed citation" xref: KEGG COMPOUND:C09305 "KEGG COMPOUND" xref: KEGG COMPOUND:66-97-7 "CAS Registry Number" xref: NIST Chemistry WebBook:66-97-7 "CAS Registry Number" relationship: has_role CHEBI:26619 is_a: CHEBI:26369 [Term] id: CHEBI:18293 name: 5-methoxypsoralen alt_id: CHEBI:12714 alt_id: CHEBI:20599 alt_id: CHEBI:21959 alt_id: CHEBI:2087 alt_id: CHEBI:12142 alt_id: CHEBI:3067 def: "A 5-methoxyfurocoumarin that has formula C12H8O4." [] synonym: "Heraclin" RELATED [ChemIDplus:] synonym: "5-methoxypsoralene" RELATED [ChEBI:] synonym: "4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "Majudin" RELATED [ChemIDplus:] synonym: "Bergaptene" RELATED [ChemIDplus:] synonym: "4-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "bergapten" RELATED [UniProt:] synonym: "5-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "O-Methylbergaptol" RELATED [KEGG COMPOUND:] synonym: "5-Methoxypsoralen" EXACT [KEGG COMPOUND:] synonym: "Bergapten" RELATED [KEGG COMPOUND:] synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:484-20-8 "CAS Registry Number" xref: ChEMBL:131196 "ChEMBL COMPOUND" xref: ChemIDplus:484-20-8 "CAS Registry Number" xref: KEGG COMPOUND:484-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C01557 "KEGG COMPOUND" is_a: CHEBI:26369 is_a: CHEBI:52061 [Term] id: CHEBI:17377 name: bergaptol alt_id: CHEBI:13894 alt_id: CHEBI:12136 alt_id: CHEBI:22756 alt_id: CHEBI:22755 alt_id: CHEBI:3068 def: "A 5-hydroxyfurocoumarin that has formula C11H6O4." [] synonym: "4-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "Bergaptol" EXACT [KEGG COMPOUND:] synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:492064 "ChEMBL COMPOUND" xref: ChemIDplus:486-60-2 "CAS Registry Number" xref: KEGG COMPOUND:486-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C00758 "KEGG COMPOUND" is_a: CHEBI:26369 is_a: CHEBI:52058 [Term] id: CHEBI:49080 name: marmesin def: "A psoralen that has formula C14H14O4." [] synonym: "2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:200868 "Beilstein Registry Number" xref: Beilstein:85846 "Beilstein Registry Number" is_a: CHEBI:26369 [Term] id: CHEBI:6695 name: (+)-marmesin def: "A marmesin that has formula C14H14O4." [] synonym: "S-(+)-marmesin" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(7S)-marmesin" RELATED [UniProt:] synonym: "(S)-marmesin" RELATED [ChemIDplus:] synonym: "Marmesin" RELATED [KEGG COMPOUND:] synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13849-08-6 "CAS Registry Number" xref: KEGG COMPOUND:13849-08-6 "CAS Registry Number" xref: ChEMBL:565568 "ChEMBL COMPOUND" xref: Beilstein:85844 "Beilstein Registry Number" xref: KEGG COMPOUND:C09276 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13849-08-6 "CAS Registry Number" is_a: CHEBI:49080 relationship: is_enantiomer_of CHEBI:49083 [Term] id: CHEBI:49083 name: (-)-marmesin def: "A marmesin that has formula C14H14O4." [] synonym: "(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:988124 "ChEMBL COMPOUND" xref: ChemIDplus:495-32-9 "CAS Registry Number" xref: Beilstein:85845 "Beilstein Registry Number" is_a: CHEBI:49080 relationship: is_enantiomer_of CHEBI:6695 [Term] id: CHEBI:50100 name: 3-(ethoxycarbonyl)psoralen def: "A psoralen that has formula C14H10O5." [] synonym: "3-Carbethoxypsoralen" RELATED [ChemIDplus:] synonym: "ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxycarbonylpsoralen" RELATED [ChemIDplus:] synonym: "3-CPs" RELATED [ChemIDplus:] synonym: "Ethyl 3-psoralencarboxylate" RELATED [ChemIDplus:] synonym: "C14H10O5" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)c1cc2cc3ccoc3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFQAMEDTKHNQTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:278285 "Beilstein Registry Number" xref: ChemIDplus:20073-24-9 "CAS Registry Number" is_a: CHEBI:26369 [Term] id: CHEBI:2082 name: 5-hydroxyxanthotoxin def: "A psoralen that has formula C12H8O5." [] synonym: "4-hydroxy-9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-8-methoxypsoralen" RELATED [ChEBI:] synonym: "5-Hydroxyxanthotoxin" EXACT [KEGG COMPOUND:] synonym: "C12H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2occc2c(O)c2ccc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFCGZWOHNGDSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:226874 "Beilstein Registry Number" xref: KEGG COMPOUND:C02951 "KEGG COMPOUND" is_a: CHEBI:26369 [Term] id: CHEBI:18358 name: methoxsalen alt_id: CHEBI:12715 alt_id: CHEBI:10068 alt_id: CHEBI:21960 alt_id: CHEBI:101063 alt_id: CHEBI:12268 alt_id: CHEBI:40342 alt_id: CHEBI:27330 alt_id: CHEBI:27331 def: "7H-Furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis." [] synonym: "9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-methoxypsoralen" RELATED [ChemIDplus:] synonym: "6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "8-MOP" RELATED [ChemIDplus:] synonym: "Ultra Mop" RELATED BRAND_NAME [DrugBank:] synonym: "Oxsoralen" RELATED BRAND_NAME [DrugBank:] synonym: "Uvadex" RELATED BRAND_NAME [DrugBank:] synonym: "8-methoxy-[furano-3'.2':6.7-coumarin]" RELATED [ChemIDplus:] synonym: "8-methoxy-4',5':6,7-furocoumarin" RELATED [NIST Chemistry WebBook:] synonym: "8-MP" RELATED [NIST Chemistry WebBook:] synonym: "Meloxine" RELATED BRAND_NAME [ChemIDplus:] synonym: "8-methoxy-2',3',6,7-furocoumarin" RELATED [ChemIDplus:] synonym: "Meladinine" RELATED BRAND_NAME [DrugBank:] synonym: "9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "Xanthotoxin" RELATED [KEGG COMPOUND:] synonym: "Methoxsalen" EXACT [KEGG COMPOUND:] synonym: "8-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "O-methylxanthotoxol" RELATED [ChEBI:] synonym: "METHOXSALEN" EXACT [PDBeChem:] synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2occc2cc2ccc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:196453 "Beilstein Registry Number" xref: KEGG DRUG:D00139 "KEGG DRUG" xref: NIST Chemistry WebBook:298-81-7 "CAS Registry Number" xref: Wikipedia:Methoxsalen "Wikipedia" xref: DrugBank:DB00553 "DrugBank" xref: Patent:US2889337 "Patent" xref: KEGG COMPOUND:C01864 "KEGG COMPOUND" xref: KEGG COMPOUND:298-81-7 "CAS Registry Number" xref: PDBeChem:8MO "PDBeChem" xref: ChemIDplus:298-81-7 "CAS Registry Number" is_a: CHEBI:24128 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50684 [Term] id: CHEBI:28928 name: angelicin alt_id: CHEBI:2717 alt_id: CHEBI:24918 def: "A furanocoumarin that has formula C11H6O3." [] synonym: "2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Angelicin" EXACT [KEGG COMPOUND:] synonym: "Isopsoralen" RELATED [KEGG COMPOUND:] synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1ccc2ccc3occc3c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:181551 "ChEMBL COMPOUND" xref: Beilstein:153970 "Beilstein Registry Number" xref: KEGG COMPOUND:523-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C09060 "KEGG COMPOUND" xref: ChemIDplus:523-50-2 "CAS Registry Number" is_a: CHEBI:24128 [Term] id: CHEBI:52025 name: 8-hydroxyfurocoumarin def: "A furanocoumarin which bears a hydroxy group at position 8." [] synonym: "8-hydroxyfuranocoumarin" RELATED [ChEBI:] synonym: "8-hydroxyfurocoumarins" RELATED [ChEBI:] synonym: "an 8-hydroxyfurocoumarin" RELATED [IUBMB:] synonym: "8-hydroxyfuranocoumarins" RELATED [ChEBI:] synonym: "C11HO4R5" RELATED FORMULA [ChEBI:] synonym: "Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 [Term] id: CHEBI:15709 name: xanthotoxol alt_id: CHEBI:15325 alt_id: CHEBI:10069 alt_id: CHEBI:27332 alt_id: CHEBI:12267 def: "A 8-hydroxyfurocoumarin that has formula C11H6O4." [] synonym: "9-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "Xanthotoxol" EXACT [KEGG COMPOUND:] synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c2occc2cc2ccc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:306131 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00841 "KEGG COMPOUND" xref: KEGG COMPOUND:2009-24-7 "CAS Registry Number" is_a: CHEBI:52025 [Term] id: CHEBI:52028 name: 8-methoxyfurocoumarin def: "A furanocoumarin which bears a methoxy group at position 8." [] synonym: "8-methoxyfurocoumarins" RELATED [SUBMITTER:] synonym: "8-methoxyfuranocoumarin" RELATED [ChEBI:] synonym: "an 8-methoxyfurocoumarin" RELATED [SUBMITTER:] synonym: "8-methoxyfuranocoumarins" RELATED [ChEBI:] synonym: "C12H3O4R5" RELATED FORMULA [ChEBI:] synonym: "COc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 [Term] id: CHEBI:52058 name: 5-hydroxyfurocoumarin def: "A furanocoumarin which bears a hydroxy group at position 5." [] synonym: "5-hydroxyfuranocoumarin" RELATED [SUBMITTER:] synonym: "5-hydroxyfurocoumarins" RELATED [SUBMITTER:] synonym: "5-hydroxyfuranocoumarins" RELATED [SUBMITTER:] synonym: "an 5-hydroxyfurocoumarin" RELATED [SUBMITTER:] synonym: "C11HO4R5" RELATED FORMULA [ChEBI:] synonym: "Oc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 [Term] id: CHEBI:52061 name: 5-methoxyfurocoumarin def: "A furanocoumarin which bears a methoxy group at position 5." [] synonym: "5-methoxyfuranocoumarins" RELATED [SUBMITTER:] synonym: "5-methoxyfurocoumarins" RELATED [SUBMITTER:] synonym: "an 5-methoxyfurocoumarin" RELATED [SUBMITTER:] synonym: "5-methoxyfuranocoumarin" RELATED [SUBMITTER:] synonym: "C12H3O4R5" RELATED FORMULA [ChEBI:] synonym: "COc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 [Term] id: CHEBI:37912 name: hydroxycoumarin alt_id: CHEBI:24692 alt_id: CHEBI:24691 synonym: "hydroxycoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 [Term] id: CHEBI:17313 name: 7,8-dihydroxycoumarin alt_id: CHEBI:12246 alt_id: CHEBI:2252 alt_id: CHEBI:20770 def: "A hydroxycoumarin that has formula C9H6O4." [] synonym: "7,8-Dihydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7,8-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Daphnetol" RELATED [ChemIDplus:] synonym: "7,8-Dihydroxycoumarin" EXACT [KEGG COMPOUND:] synonym: "Daphnetin" RELATED [KEGG COMPOUND:] synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccc(=O)oc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATEFPOUAMCWAQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:490097 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03093 "KEGG COMPOUND" xref: KEGG COMPOUND:486-35-1 "CAS Registry Number" is_a: CHEBI:37912 [Term] id: CHEBI:17989 name: daphnin alt_id: CHEBI:14096 alt_id: CHEBI:4322 alt_id: CHEBI:23561 def: "A beta-D-glucoside that has formula C15H16O9." [] synonym: "8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin" RELATED [IUPAC:] synonym: "Daphnin" EXACT [KEGG COMPOUND:] synonym: "7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOIXTKAYCMNVMY-PVOAASPHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1319887 "ChEMBL COMPOUND" xref: KEGG COMPOUND:486-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C01421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17313 is_a: CHEBI:22798 [Term] id: CHEBI:27510 name: umbelliferone alt_id: CHEBI:27187 alt_id: CHEBI:9858 alt_id: CHEBI:27188 def: "A hydroxycoumarin that has formula C9H6O3." [] synonym: "7-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "skimmetin" RELATED [ChemIDplus:] synonym: "beta-umbelliferone" RELATED [NIST Chemistry WebBook:] synonym: "hydrangin" RELATED [ChemIDplus:] synonym: "Umbelliferone" EXACT [KEGG COMPOUND:] synonym: "7-Hydroxycoumarin" RELATED [KEGG COMPOUND:] synonym: "C9H6O3" RELATED FORMULA [ChEBI:] synonym: "C9H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:93-35-6 "CAS Registry Number" xref: Beilstein:127683 "Beilstein Registry Number" xref: ChEMBL:178197 "ChEMBL COMPOUND" xref: Gmelin:1220112 "Gmelin Registry Number" xref: ChemIDplus:93-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C09315 "KEGG COMPOUND" xref: KEGG COMPOUND:93-35-6 "CAS Registry Number" is_a: CHEBI:37912 relationship: has_role CHEBI:39442 [Term] id: CHEBI:17224 name: 4-methylumbelliferone alt_id: CHEBI:20452 alt_id: CHEBI:12030 alt_id: CHEBI:1903 alt_id: CHEBI:110550 def: "An umbelliferone derivative having a 4-methyl substituent" [] synonym: "hymecromonum" RELATED INN [ChemIDplus:] synonym: "7-Hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "himecromona" RELATED INN [ChemIDplus:] synonym: "7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "Imecromone" RELATED [NIST Chemistry WebBook:] synonym: "7-Hydroxy-4-methyl-2-oxo-3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "hymecromone" RELATED INN [KEGG DRUG:] synonym: "4-Methyl-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "beta-Methylumbelliferone" RELATED [ChemIDplus:] synonym: "Hymecromone" RELATED [KEGG COMPOUND:] synonym: "4-Methylumbelliferone" EXACT [KEGG COMPOUND:] synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H8O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" xref: ChemIDplus:90-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:90-33-5 "CAS Registry Number" xref: Beilstein:142217 "Beilstein Registry Number" xref: KEGG DRUG:D00170 "KEGG DRUG" xref: Gmelin:165817 "Gmelin Registry Number" xref: KEGG COMPOUND:C03081 "KEGG COMPOUND" xref: KEGG COMPOUND:90-33-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:27510 is_a: CHEBI:23403 [Term] id: CHEBI:38620 name: chlorferron def: "An organochlorine compound that has formula C10H7ClO3." [] synonym: "7-Hydroxy-4-methyl-3-chlorocoumarin" RELATED [ChemIDplus:] synonym: "3-chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "Chlorferone" RELATED [ChemIDplus:] synonym: "3-Chloro-7-hydroxy-4-methyl-2-benzopyrone" RELATED [ChemIDplus:] synonym: "3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-4-methyl-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "C10H7ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1c(Cl)c(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODZHLDRQCZXQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6174-86-3 "CAS Registry Number" xref: ChEMBL:690566 "ChEMBL COMPOUND" xref: Beilstein:156298 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17224 is_a: CHEBI:36683 [Term] id: CHEBI:17488 name: scopoletin alt_id: CHEBI:9057 alt_id: CHEBI:26611 alt_id: CHEBI:15067 alt_id: CHEBI:210840 def: "A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6." [] synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxy-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "6-O-Methylesculetin" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methoxycoumarin" RELATED [ChEBI:] synonym: "6-Methylesculetin" RELATED [ChemIDplus:] synonym: "Scopoletin" EXACT [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc2ccc(=O)oc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21751840 "PubMed citation" xref: CiteXplore:20686865 "PubMed citation" xref: Reaxys:156296 "Reaxys Registry Number" xref: CiteXplore:21598418 "PubMed citation" xref: CiteXplore:21078410 "PubMed citation" xref: CiteXplore:21604276 "PubMed citation" xref: CiteXplore:21605187 "PubMed citation" xref: ChemIDplus:92-61-5 "CAS Registry Number" xref: CiteXplore:21544717 "PubMed citation" xref: CiteXplore:21417386 "PubMed citation" xref: CiteXplore:21657075 "PubMed citation" xref: CiteXplore:21163341 "PubMed citation" xref: CiteXplore:21383663 "PubMed citation" xref: KEGG COMPOUND:92-61-5 "CAS Registry Number" xref: KEGG COMPOUND:C01752 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27510 is_a: CHEBI:37912 relationship: has_role CHEBI:26155 [Term] id: CHEBI:16065 name: scopolin alt_id: CHEBI:26612 alt_id: CHEBI:9058 alt_id: CHEBI:15068 def: "A beta-D-glucoside that has formula C16H18O9." [] synonym: "6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "Scopolin" EXACT [KEGG COMPOUND:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:473265 "ChEMBL COMPOUND" xref: KEGG COMPOUND:531-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C01527 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17488 is_a: CHEBI:22798 [Term] id: CHEBI:53111 name: 3-acetyl-7-beta-D-glucopyranosyloxycoumarin def: "A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent." [] synonym: "3-acetyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVGMGQCZKBVDT-OWVAZHOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: Beilstein:1268871 "Beilstein Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:27510 [Term] id: CHEBI:51660 name: 6,8-difluoro-7-hydroxy-4-methylcoumarin def: "A hydroxycoumarin that has formula C10H6F2O3." [] synonym: "6,8-difluoro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "DiFMU" RELATED [ChEBI:] synonym: "C10H6F2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LLENVBUPWUQAGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8060835 "Beilstein Registry Number" xref: ChEMBL:273320 "ChEMBL COMPOUND" is_a: CHEBI:37912 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52126 name: marina blue dye def: "A carbohydrazide that has formula C12H10F2N2O4." [] synonym: "2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F2N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10F2N2O4/c1-4-5-2-7(13)10(18)9(14)11(5)20-12(19)6(4)3-8(17)16-15/h2,18H,3,15H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KNAHXFRERYYDHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:51660 relationship: has_role CHEBI:51217 [Term] id: CHEBI:53766 name: acenocoumarol alt_id: CHEBI:494206 def: "A 4-hydroxycoumarin compound having a 1-(4-nitrophenyl)-3-oxo-1-butyl group at the 3-position." [] synonym: "3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [NIST Chemistry WebBook:] synonym: "Acenocoumarin" RELATED [KEGG DRUG:] synonym: "Nicumalon" RELATED [DrugBank:] synonym: "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" RELATED [NIST Chemistry WebBook:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "Nitrowarfarin" RELATED [DrugBank:] synonym: "Acenocumarolo" RELATED [ChemIDplus:] synonym: "Acenokumarin" RELATED [ChemIDplus:] synonym: "acenocoumarol" RELATED INN [KEGG DRUG:] synonym: "Nicoumalone" RELATED [DrugBank:] synonym: "Nitrovarfarian" RELATED [DrugBank:] synonym: "Nitrophenylacetylethyl-4-hydroxycoumarine" RELATED [DrugBank:] synonym: "4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:152-72-7 "CAS Registry Number" xref: ChemIDplus:152-72-7 "CAS Registry Number" xref: DrugBank:DB01418 "DrugBank" xref: NIST Chemistry WebBook:152-72-7 "CAS Registry Number" xref: KEGG DRUG:152-72-7 "CAS Registry Number" xref: Patent:US2648682 "Patent" xref: KEGG DRUG:D07064 "KEGG DRUG" xref: Beilstein:1269370 "Beilstein Registry Number" xref: ChEMBL:17275317 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37912 relationship: has_role CHEBI:50249 [Term] id: CHEBI:53768 name: (R)-acenocoumarol def: "The (R)-enantiomer of acenocoumarol." [] synonym: "4-hydroxy-3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "acenocoumarol" RELATED INN [ChEBI:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C[C@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:841115 "ChEMBL COMPOUND" xref: ChemIDplus:66556-77-2 "CAS Registry Number" xref: DrugBank:DB01418 "DrugBank" xref: Beilstein:4300221 "Beilstein Registry Number" is_a: CHEBI:53766 relationship: is_enantiomer_of CHEBI:53769 [Term] id: CHEBI:53769 name: (S)-acenocoumarol def: "The (R)-enantiomer of acenocoumarol." [] synonym: "(-)-Acenocoumarin" RELATED [ChemIDplus:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "acenocoumarol" RELATED INN [ChEBI:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4300222 "Beilstein Registry Number" xref: ChemIDplus:66556-78-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:53768 is_a: CHEBI:53766 [Term] id: CHEBI:4513 name: dicoumarol alt_id: CHEBI:469386 def: "A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group." [] synonym: "bis(4-hydroxycoumarin-3-yl)methane" RELATED [ChemIDplus:] synonym: "di-(4-hydroxy-3-coumarinyl)methane" RELATED [ChemIDplus:] synonym: "3,3'-methylene-bis(4-hydroxycoumarine)" RELATED [ChemIDplus:] synonym: "dicoumarol" RELATED INN [ChEBI:] synonym: "bis-hydroxycoumarin" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-methylen-bis(4-hydroxy-cumarin)" RELATED [ChemIDplus:] synonym: "bis-3,3'-(4-hydroxycoumarinyl)methane" RELATED [ChemIDplus:] synonym: "3,3'-methylenebis(4-hydroxy-2H-1-benzopyran-2-one)" RELATED [ChemIDplus:] synonym: "3,3'-methylenebis(4-hydroxy-1,2-benzopyrone)" RELATED [ChemIDplus:] synonym: "Dicumarol" RELATED [KEGG COMPOUND:] synonym: "3,3'-methylenebis(4-hydroxycoumarin)" RELATED [ChemIDplus:] synonym: "dicumarol" RELATED INN [ChemIDplus:] synonym: "dicoumarolum" RELATED INN [ChemIDplus:] synonym: "Dicoumarol" EXACT [KEGG COMPOUND:] synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00266 "DrugBank" xref: ChEMBL:494231 "ChEMBL COMPOUND" xref: Beilstein:335444 "Beilstein Registry Number" xref: KEGG COMPOUND:66-76-2 "CAS Registry Number" xref: ChemIDplus:66-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:66-76-2 "CAS Registry Number" xref: Wikipedia:Dicumarol "Wikipedia" xref: KEGG DRUG:D03798 "KEGG DRUG" xref: KEGG COMPOUND:C00796 "KEGG COMPOUND" is_a: CHEBI:37912 relationship: has_role CHEBI:55347 relationship: has_role CHEBI:50249 [Term] id: CHEBI:490095 name: esculetin alt_id: CHEBI:4852 alt_id: CHEBI:605090 def: "Umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light." [] synonym: "esculin aglucon" RELATED [ChemIDplus:] synonym: "cichoriin aglucon" RELATED [ChemIDplus:] synonym: "6,7-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-dihydroxycoumarin" RELATED [ChemIDplus:] synonym: "cichoriin aglycon" RELATED [ChemIDplus:] synonym: "esculin aglycon" RELATED [ChemIDplus:] synonym: "cichorigenin" RELATED [ChEBI:] synonym: "aesculetin" RELATED [ChEBI:] synonym: "6,7-dihydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "Esculetin" EXACT [KEGG COMPOUND:] synonym: "esculetin" EXACT [ChEMBL:] synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2ccc(=O)oc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:152788 "Reaxys Registry Number" xref: CiteXplore:20933534 "PubMed citation" xref: ChemIDplus:305-01-1 "CAS Registry Number" xref: NIST Chemistry WebBook:305-01-1 "CAS Registry Number" xref: CiteXplore:19786087 "PubMed citation" xref: ChEMBL:18060791 "PubMed citation" xref: ChEMBL:17316915 "PubMed citation" xref: CiteXplore:20380826 "PubMed citation" xref: KEGG COMPOUND:C09263 "KEGG COMPOUND" xref: KEGG COMPOUND:305-01-1 "CAS Registry Number" xref: ChEMBL:15387675 "PubMed citation" is_a: CHEBI:37912 relationship: has_role CHEBI:22586 [Term] id: CHEBI:51769 name: 7-aminocoumarin def: "A compound that contains a 7-amino-2H-chromen-2-one skeleton." [] synonym: "7-aminocoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 [Term] id: CHEBI:51771 name: coumarin 120 def: "A 7-aminocoumarin that has formula C10H9NO2." [] synonym: "7-amino-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Amino-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "C10H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(=O)oc2cc(N)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLNDAGDHSLMOKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:26093-31-2 "CAS Registry Number" xref: ChEMBL:539207 "ChEMBL COMPOUND" xref: ChemIDplus:26093-31-2 "CAS Registry Number" xref: Beilstein:142231 "Beilstein Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51772 name: coumarin 151 def: "A 7-aminocoumarin that has formula C10H6F3NO2." [] synonym: "7-Amino-4-(trifluoromethyl)coumarin" RELATED [ChemIDplus:] synonym: "7-amino-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBNOVHJXQSHGRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:825615 "ChEMBL COMPOUND" xref: Beilstein:4456797 "Beilstein Registry Number" xref: ChemIDplus:53518-15-3 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51774 name: coumarin 480 def: "A 7-aminocoumarin that has formula C16H17NO2." [] synonym: "9-methyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,6-1H,4H-Tetrahydro-8-methylquinolazino-(9,9a,1-gh)coumarin" RELATED [ChemIDplus:] synonym: "Coumarin 102" RELATED [ChemIDplus:] synonym: "C16H17NO2" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHXMPURWMSJENN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41267-76-9 "CAS Registry Number" xref: Beilstein:1220752 "Beilstein Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51936 name: cellTracker violet BMQC def: "An organobromine compound that has formula C16H16BrNO2." [] synonym: "2,3,6,7-tetrahydro-9-bromomethyl-1H,5H-quinolizino(9,1-gh)coumarin" RELATED [ChEBI:] synonym: "9-(bromomethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16BrNO2" RELATED FORMULA [ChEBI:] synonym: "BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUCQXFOKBWJOHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37141 relationship: has_parent_hydride CHEBI:51774 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51773 name: coumarin 153 def: "A 7-aminocoumarin that has formula C16H14F3NO2." [] synonym: "1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one,2,3,6,7-tetrahydro-9-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one" RELATED [ChemIDplus:] synonym: "9-(trifluoromethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSSSHNJONFTXHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3624201 "Beilstein Registry Number" xref: ChEMBL:955494 "ChEMBL COMPOUND" xref: ChemIDplus:53518-18-6 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51775 name: coumarin 152 def: "A 7-aminocoumarin that has formula C12H10F3NO2." [] synonym: "2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTAEYOYAZPLIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1240827 "ChEMBL COMPOUND" xref: Beilstein:4319218 "Beilstein Registry Number" xref: ChemIDplus:53518-14-2 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51776 name: coumarin 500 def: "A 7-aminocoumarin that has formula C12H10F3NO2." [] synonym: "7-(Ethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-(ethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZTMNDOZYLMFQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52840-38-7 "CAS Registry Number" xref: Beilstein:5558208 "Beilstein Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51777 name: coumarin 481 def: "A 7-aminocoumarin that has formula C14H14F3NO2." [] synonym: "7-(diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Coumarin 152A" RELATED [ChEBI:] synonym: "7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "C14H14F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOXRDVWDLOHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41934-47-8 "CAS Registry Number" xref: Beilstein:3653638 "Beilstein Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51778 name: coumarin 522 def: "A 7-aminocoumarin that has formula C14H12F3NO2." [] synonym: "6,7,8,9-Tetrahydro-9-methyl-4-(trifluoromethyl)-2H-pyrano(3,2-q)quinolin-2-one" RELATED [ChemIDplus:] synonym: "9-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCCc2cc3c(cc(=O)oc3cc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMVPLRZGEHZIEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53518-19-7 "CAS Registry Number" xref: Beilstein:1220944 "Beilstein Registry Number" is_a: CHEBI:51769 [Term] id: CHEBI:51896 name: C545T def: "A 7-aminocoumarin that has formula C26H26N2O2S." [] synonym: "Coumarin 545T" RELATED [ChEBI:] synonym: "10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26N2O2S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MSDMPJCOOXURQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US6727362 "Patent" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 is_a: CHEBI:37947 [Term] id: CHEBI:51938 name: coumarin 460 def: "A 7-aminocoumarin that has formula C14H17NO2." [] synonym: "4-Methyl-7-(diethylamino)coumarin" RELATED [ChemIDplus:] synonym: "Coumarin 1" RELATED [ChEBI:] synonym: "Coumarin 47" RELATED [ChEBI:] synonym: "7-(diethylamino)-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AFYCEAFSNDLKSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:193303 "Beilstein Registry Number" xref: NIST Chemistry WebBook:91-44-1 "CAS Registry Number" xref: ChEMBL:234361 "ChEMBL COMPOUND" xref: ChemIDplus:91-44-1 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51939 name: coumarin 30 def: "A 7-aminocoumarin that has formula C21H21N3O2." [] synonym: "7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone" RELATED [ChemIDplus:] synonym: "7-(diethylamino)-4-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21N3O2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N3O2/c1-4-24(5-2)14-10-11-15-16(13-20(25)26-19(15)12-14)21-22-17-8-6-7-9-18(17)23(21)3/h6-13H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRUYYVYCSJCVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1088488 "Beilstein Registry Number" xref: ChemIDplus:41044-12-6 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51941 name: coumarin 343 def: "A 7-aminocoumarin that has formula C16H15NO4." [] synonym: "11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Coumarin 519" RELATED [ChEBI:] synonym: "C16H15NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCDCNGXPPGQERR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5104911 "Beilstein Registry Number" xref: ChemIDplus:55804-65-4 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51940 name: coumarin 504 def: "A 7-aminocoumarin that has formula C18H19NO4." [] synonym: "Coumarin 314" RELATED [ChEBI:] synonym: "ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO4" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMJKUPWQKZFFCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5123844 "Beilstein Registry Number" xref: ChemIDplus:55804-66-5 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51942 name: coumarin 6 def: "A 7-aminocoumarin that has formula C20H18N2O2S." [] synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-" RELATED [ChemIDplus:] synonym: "C20H18N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VBVAVBCYMYWNOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:457321 "ChEMBL COMPOUND" xref: ChemIDplus:38215-36-0 "CAS Registry Number" xref: Beilstein:1085798 "Beilstein Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52119 name: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile def: "A 7-aminocoumarin that has formula C21H17N3O2S." [] synonym: "Macrolex Fluorescence Red G" RELATED [ChEBI:] synonym: "2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-" RELATED [ChemIDplus:] synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17N3O2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDKYYKABKLOOAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70546-25-7 "CAS Registry Number" xref: ChEMBL:457322 "ChEMBL COMPOUND" xref: Beilstein:1035977 "Beilstein Registry Number" is_a: CHEBI:37947 relationship: has_role CHEBI:51217 is_a: CHEBI:51769 [Term] id: CHEBI:52120 name: 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin def: "A 1,3-benzoxazole that has formula C20H17ClN2O3." [] synonym: "Macrolex Fluorescence Yellow 10GN" RELATED [ChEBI:] synonym: "3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17ClN2O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBNSBRVOBGWOBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1087374 "Beilstein Registry Number" xref: ChemIDplus:35773-43-4 "CAS Registry Number" is_a: CHEBI:51769 relationship: has_role CHEBI:51217 is_a: CHEBI:51548 [Term] id: CHEBI:5679 name: herniarin def: "A coumarin that has formula C10H8O3." [] synonym: "Methylumbelliferone" RELATED [ChemIDplus:] synonym: "7-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "Ayapanin" RELATED [ChemIDplus:] synonym: "Herniarine" RELATED [ChemIDplus:] synonym: "7-Methoxycoumarin" RELATED [ChemIDplus:] synonym: "7-(methyloxy)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:141728 "Beilstein Registry Number" xref: ChemIDplus:531-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C09268 "KEGG COMPOUND" xref: ChEMBL:178161 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:531-59-9 "CAS Registry Number" is_a: CHEBI:23403 relationship: has_role CHEBI:51217 [Term] id: CHEBI:563586 name: 6-methylcoumarin synonym: "Cc1ccc2oc(=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23403 relationship: has_role CHEBI:48318 [Term] id: CHEBI:63170 name: N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin def: "Coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7." [] synonym: "Suc-LY-AMC" RELATED [SUBMITTER:] synonym: "Suc-leu-tyr-nhmec" RELATED [ChemIDplus:] synonym: "Suc-Leu-Tyr-AMC" RELATED [SUBMITTER:] synonym: "N-(3-carboxypropanoyl)-L-leucyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Succinyl-leucyl-tyrosyl-4-methyl-7-coumarylamide" RELATED [ChemIDplus:] synonym: "Suc-Leu-Tyr-MCA" RELATED [ChEBI:] synonym: "N-(3-carboxy-1-oxopropyl)-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-tyrosinamide" RELATED [ChEBI:] synonym: "C29H33N3O8" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/t22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIYLNECMTVNMSO-GOTSBHOMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:94367-20-1 "CAS Registry Number" xref: CiteXplore:2644253 "PubMed citation" xref: CiteXplore:2653860 "PubMed citation" xref: CiteXplore:6092335 "PubMed citation" is_a: CHEBI:23403 relationship: has_role CHEBI:63175 [Term] id: CHEBI:10033 name: warfarin def: "A chromenone that has formula C19H16O4." [] synonym: "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin" RELATED [ChEBI:] synonym: "warfarina" RELATED INN [ChemIDplus:] synonym: "warfarinum" RELATED INN [ChemIDplus:] synonym: "3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin" RELATED [ChemIDplus:] synonym: "3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "warfarin" RELATED INN [ChemIDplus:] synonym: "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-" RELATED [ChemIDplus:] synonym: "Zoocoumarin" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Warf 10" RELATED BRAND_NAME [DrugBank:] synonym: "1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone" RELATED [ChemIDplus:] synonym: "Coumafene" RELATED [ChemIDplus:] synonym: "warfarine" RELATED INN [ChemIDplus:] synonym: "C19H16O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00682 "DrugBank" xref: Patent:US2765321 "Patent" xref: Patent:US2777859 "Patent" xref: Patent:US2427578 "Patent" xref: ChEMBL:494165 "ChEMBL COMPOUND" xref: Patent:US3239529 "Patent" xref: Wikipedia:Warfarin "Wikipedia" xref: Beilstein:1293536 "Beilstein Registry Number" relationship: has_role CHEBI:50249 relationship: has_role CHEBI:50390 is_a: CHEBI:38445 relationship: has_role CHEBI:33288 relationship: is_conjugate_acid_of CHEBI:50393 [Term] id: CHEBI:8898 name: rotenonone def: "A chromenone that has formula C23H18O7." [] synonym: "(2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Rotenonone" EXACT [KEGG COMPOUND:] synonym: "(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-" RELATED [ChemIDplus:] synonym: "C23H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2c(O1)ccc1c2oc2c(c3cc(OC)c(OC)cc3oc2=O)c1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWZIPBGXMLRVIC-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10525 "KEGG COMPOUND" xref: KEGG COMPOUND:4439-62-7 "CAS Registry Number" is_a: CHEBI:38445 [Term] id: CHEBI:28201 name: rotenone alt_id: CHEBI:8897 alt_id: CHEBI:26583 def: "A chromenone that has formula C23H22O6." [] synonym: "(-)-rotenone" RELATED [ChemIDplus:] synonym: "Canex" RELATED [ChemIDplus:] synonym: "(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-cis-rotenone" RELATED [ChemIDplus:] synonym: "[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one" RELATED [NIST Chemistry WebBook:] synonym: "Noxfire" RELATED [ChemIDplus:] synonym: "Barbasco" RELATED [ChemIDplus:] synonym: "5'beta-rotenone" RELATED [NIST Chemistry WebBook:] synonym: "Rotenone" EXACT [KEGG COMPOUND:] synonym: "C23H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83-79-4 "CAS Registry Number" xref: Beilstein:99070 "Beilstein Registry Number" xref: ChEMBL:102812 "ChEMBL COMPOUND" xref: KEGG COMPOUND:83-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C07593 "KEGG COMPOUND" xref: ChemIDplus:83-79-4 "CAS Registry Number" relationship: has_role CHEBI:22917 relationship: has_role CHEBI:38498 is_a: CHEBI:38445 [Term] id: CHEBI:50438 name: phenprocoumon alt_id: CHEBI:494229 def: "A chromenone that has formula C18H18O3." [] synonym: "Phenprocoumarole" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "phenprocoumonum" RELATED INN [ChEBI:] synonym: "3-(1'-Phenyl-propyl)-4-oxycoumarin" RELATED [ChemIDplus:] synonym: "phenprocoumon" RELATED INN [ChemIDplus:] synonym: "3-(alpha-Ethylbenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenprocumone" RELATED [DrugBank:] synonym: "Phenprocumone" RELATED [DrugBank:] synonym: "fenprocumon" RELATED INN [ChEBI:] synonym: "Phenprocoumarol" RELATED [ChemIDplus:] synonym: "3-(alpha-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(1-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "phenprocoumone" RELATED INN [ChEBI:] synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" RELATED [ChEMBL:] synonym: "C18H18O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05457 "KEGG DRUG" xref: DrugBank:DB00946 "DrugBank" xref: Patent:US2872457 "Patent" xref: ChemIDplus:435-97-2 "CAS Registry Number" xref: Patent:US3239529 "Patent" xref: Beilstein:1291115 "Beilstein Registry Number" xref: Patent:US2723276 "Patent" xref: Patent:GB805748 "Patent" xref: ChEMBL:17275317 "PubMed citation" is_a: CHEBI:38445 relationship: has_role CHEBI:50249 relationship: has_role CHEBI:50390 [Term] id: CHEBI:47916 name: flavonoid alt_id: CHEBI:24044 alt_id: CHEBI:13638 alt_id: CHEBI:5077 synonym: "flavonoids" RELATED [ChEBI:] synonym: "Flavonoid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01579 "KEGG COMPOUND" is_a: CHEBI:23232 is_a: CHEBI:26004 [Term] id: CHEBI:50128 name: diflavonoid synonym: "diflavonoid" EXACT [ChEBI:] synonym: "diflavonoids" RELATED [ChEBI:] is_a: CHEBI:47916 [Term] id: CHEBI:2512 name: agathisflavone def: "A diflavonoid that has formula C30H18O10." [] synonym: "6,8''-Biapigenin" RELATED [KEGG COMPOUND:] synonym: "Agathisflavone" EXACT [KEGG COMPOUND:] synonym: "5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H" RELATED InChI [ChEBI:] synonym: "InChIKey=BACLASYRJRZXMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10017 "KEGG COMPOUND" xref: KEGG COMPOUND:28441-98-7 "CAS Registry Number" xref: Beilstein:1415839 "Beilstein Registry Number" xref: ChemIDplus:28441-98-7 "CAS Registry Number" xref: ChEMBL:202687 "ChEMBL COMPOUND" is_a: CHEBI:50128 [Term] id: CHEBI:60951 name: flavonoid phytoalexin def: "Any of a group of water-soluble phenolic derivatives containing a flavan skeleton, which possess antibiotic activity and are produced by plant tissues in response to infection." [] synonym: "flavonoid phytoalexins" RELATED [ChEBI:] is_a: CHEBI:47916 relationship: has_role CHEBI:26115 [Term] id: CHEBI:17465 name: phaseollidin hydrate alt_id: CHEBI:14775 alt_id: CHEBI:25949 alt_id: CHEBI:8045 def: "A flavonoid phytoalexin that has formula C20H22O5." [] synonym: "(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phaseollidin hydrate" EXACT [KEGG COMPOUND:] synonym: "C20H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSSHIKBOZWMDTR-KXBFYZLASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05229 "KEGG COMPOUND" is_a: CHEBI:38834 is_a: CHEBI:60951 [Term] id: CHEBI:27741 name: 3'-hydroxyflavonoid alt_id: CHEBI:13597 alt_id: CHEBI:1346 alt_id: CHEBI:19851 synonym: "3'-hydroxyflavonoids" RELATED [ChEBI:] synonym: "3'-hydroxyflavonoid" EXACT [UniProt:] synonym: "3'-Hydroxyflavonoid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02790 "KEGG COMPOUND" is_a: CHEBI:47916 [Term] id: CHEBI:32330 name: cis-dihydroquercetin def: "The cis-(2S,3R)-diastereomer of dihydroquercetin." [] synonym: "(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-dihydroquercetin" EXACT [UniProt:] synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-GJZGRUSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5765540 "Beilstein Registry Number" xref: ChEMBL:105265 "ChEMBL COMPOUND" is_a: CHEBI:27741 relationship: is_conjugate_acid_of CHEBI:60037 [Term] id: CHEBI:90 name: (-)-Epicatechin alt_id: CHEBI:18484 is_a: CHEBI:27741 is_a: CHEBI:23053 [Term] id: CHEBI:22865 name: biflavonyl is_a: CHEBI:47916 [Term] id: CHEBI:28802 name: flavonols alt_id: CHEBI:24052 alt_id: CHEBI:13639 def: "Flavonol and its substitution derivatives." [] synonym: "C15H5O3R5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:] relationship: is_conjugate_acid_of CHEBI:58588 is_a: CHEBI:47916 [Term] id: CHEBI:52267 name: 7-hydroxyflavonol def: "Any flavonol carrying a 7-hydroxy substituent." [] synonym: "7-hydroxy-flavonols" RELATED [ChEBI:] synonym: "a 7-O-hydroxy-flavonol" RELATED [UniProt:] synonym: "C15H6O4R4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c(O)c2=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28802 relationship: is_conjugate_acid_of CHEBI:60090 [Term] id: CHEBI:52268 name: flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s synonym: "a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" RELATED [UniProt:] synonym: "C42H41O20R5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:22798 is_a: CHEBI:28802 [Term] id: CHEBI:39436 name: chromenol alt_id: CHEBI:38675 alt_id: CHEBI:23233 is_a: CHEBI:23232 [Term] id: CHEBI:27181 name: ubichromenol is_a: CHEBI:39436 [Term] id: CHEBI:26104 name: phyllochromenol is_a: CHEBI:39436 [Term] id: CHEBI:25183 name: menachromenol is_a: CHEBI:39436 [Term] id: CHEBI:38676 name: aminochromene def: "Any chromene bearing one or more substituted or unsubstituted amino groups." [] synonym: "aminochromenes" RELATED [ChEBI:] is_a: CHEBI:23232 [Term] id: CHEBI:52041 name: DY-520XL def: "An iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen." [] synonym: "1-(5-carboxypentyl)-4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITOJDWVAIOLCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:35285 is_a: CHEBI:38676 [Term] id: CHEBI:50747 name: thiochromene synonym: "thiochromenes" RELATED [ChEBI:] is_a: CHEBI:23232 [Term] id: CHEBI:50753 name: isoflavonoid synonym: "isoflavonoids" RELATED [ChEBI:] synonym: "isoflavonoid" EXACT [ChEBI:] is_a: CHEBI:26004 is_a: CHEBI:23232 [Term] id: CHEBI:26377 name: pterocarpan relationship: has_role CHEBI:26115 is_a: CHEBI:50753 [Term] id: CHEBI:15648 name: (6aR,11aR)-3,9-dihydroxypterocarpan alt_id: CHEBI:10934 alt_id: CHEBI:18599 alt_id: CHEBI:259 def: "A pterocarpan that has formula C15H12O4." [] synonym: "(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol" RELATED [ChemIDplus:] synonym: "(6AR,11AR)-3,9-dihydroxypterocarpan" EXACT [ChEBI:] synonym: "(6aR,11aR)-3,9-Dihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODMIEGVTNZNSLD-WFASDCNBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:726758 "ChEMBL COMPOUND" xref: ChemIDplus:61135-91-9 "CAS Registry Number" xref: KEGG COMPOUND:C04271 "KEGG COMPOUND" is_a: CHEBI:26377 [Term] id: CHEBI:15649 name: (6aS,11aS)-3,6a,9-trihydroxypterocarpan alt_id: CHEBI:10935 alt_id: CHEBI:18600 alt_id: CHEBI:260 def: "A pterocarpan that has formula C15H12O5." [] synonym: "(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6AS,11AS)-3,6A,9-trihydroxypterocarpan" EXACT [ChEBI:] synonym: "(6aS,11aS)-3,6a,9-Trihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "3,6,9-Trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "(-)-Glycinol" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMXOFBXZEKTJIK-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01263 "KEGG COMPOUND" xref: KEGG COMPOUND:69393-95-9 "CAS Registry Number" is_a: CHEBI:26377 [Term] id: CHEBI:60953 name: isoflavonoid phytoalexin def: "A group of water-soluble phenolic derivatives isomeric with flavonoids that possess antibiotic activity and are produced by plant tissues in response to infection." [] synonym: "isoflavonoid phytoalexins" RELATED [ChEBI:] is_a: CHEBI:50753 relationship: has_role CHEBI:26115 [Term] id: CHEBI:17556 name: phaseollidin alt_id: CHEBI:14774 alt_id: CHEBI:25948 alt_id: CHEBI:8044 def: "An isoflavonoid phytoalexin that has formula C20H20O4." [] synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phaseollidin" EXACT [KEGG COMPOUND:] synonym: "(-)-Phaseollidin" RELATED [KEGG COMPOUND:] synonym: "C20H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFWYIUYVHYPQNX-JXFKEZNVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4820124 "Beilstein Registry Number" xref: ChEMBL:546261 "ChEMBL COMPOUND" xref: ChemIDplus:37831-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C05230 "KEGG COMPOUND" xref: KEGG COMPOUND:37831-70-2 "CAS Registry Number" is_a: CHEBI:38834 is_a: CHEBI:60953 [Term] id: CHEBI:23230 name: chromanes is_a: CHEBI:38443 [Term] id: CHEBI:33224 name: chromane def: "A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3." [] synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "chromane" EXACT [IUPAC:] synonym: "Chroman" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydrobenzo[b]pyran" RELATED [ChEBI:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "C1COc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZWXIQHBIQLMPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:122981 "Gmelin Registry Number" xref: ChemIDplus:493-08-3 "CAS Registry Number" xref: NIST Chemistry WebBook:493-08-3 "CAS Registry Number" xref: Reaxys:116150 "Reaxys Registry Number" xref: Beilstein:116150 "Beilstein Registry Number" is_a: CHEBI:23230 [Term] id: CHEBI:38672 name: flavanoid synonym: "flavanoids" RELATED [ChEBI:] is_a: CHEBI:23230 [Term] id: CHEBI:24036 name: flavanol is_a: CHEBI:38672 [Term] id: CHEBI:15605 name: (2S)-flavan-4-ol alt_id: CHEBI:10867 alt_id: CHEBI:187 alt_id: CHEBI:18546 alt_id: CHEBI:18548 def: "A flavanol that has formula C15H14O2." [] synonym: "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phenylchroman-4-ol" RELATED [ChEBI:] synonym: "(2S)-Flavan-4-ol" EXACT [KEGG COMPOUND:] synonym: "(2S)-flavan-4-ol" EXACT [ChEBI:] synonym: "C15H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMFRMLVZQOBDR-WUJWULDRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02345 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:48039 name: dihydroflavonol alt_id: CHEBI:24035 alt_id: CHEBI:48037 synonym: "dihydroflavonols" RELATED [ChEBI:] synonym: "a dihydroflavonol" RELATED [UniProt:] synonym: "Dihydroflavonol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:48040 name: 2,3-dihydroflavon-3-ol def: "A 2,3-dihydroflavonol compound having a hydroxy substituent at the 3-position." [] synonym: "Dihydroflavonol" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "OC1C(Oc2ccccc2C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDFEBOUHSBQBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2063592 "Gmelin Registry Number" xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" xref: Beilstein:197243 "Beilstein Registry Number" is_a: CHEBI:48039 [Term] id: CHEBI:23053 name: catechin def: "Polyphenolic antioxidant plant metabolites with a flavonoid or flavan-3-ol structure." [] synonym: "catechin" EXACT [ChEBI:] synonym: "catechins" RELATED [ChEBI:] is_a: CHEBI:24036 [Term] id: CHEBI:15600 name: (+)-catechin alt_id: CHEBI:18443 alt_id: CHEBI:10862 alt_id: CHEBI:18 def: "A polyphenolic antioxidant plant metabolite." [] synonym: "(+)-Cyanidan-3-ol" RELATED [ChemIDplus:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [ChEBI:] synonym: "(+)-Catechol" RELATED [ChemIDplus:] synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-Catechin" EXACT [KEGG COMPOUND:] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-(+)-Catechin" RELATED [KEGG COMPOUND:] synonym: "D-Catechin" RELATED [KEGG COMPOUND:] synonym: "Cyanidanol" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-Catechin" RELATED [KEGG COMPOUND:] synonym: "Cianidanol" RELATED [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:228555 "ChEMBL COMPOUND" xref: CiteXplore:1502708 "PubMed citation" xref: ChemIDplus:154-23-4 "CAS Registry Number" xref: LIPID MAPS:LMPK12020001 "LIPID MAPS instance" xref: KEGG COMPOUND:C06562 "KEGG COMPOUND" xref: KEGG COMPOUND:154-23-4 "CAS Registry Number" is_a: CHEBI:23053 [Term] id: CHEBI:28117 name: (+)-catechin 7-O-beta-D-xyloside alt_id: CHEBI:3466 alt_id: CHEBI:23052 def: "A beta-D-xyloside that has formula C20H22O10." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Catechin 7-O-beta-D-xyloside" RELATED [KEGG COMPOUND:] synonym: "C20H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQKKDJWFQBNZBJ-MLYGIHNMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09617 "KEGG COMPOUND" xref: KEGG COMPOUND:65597-47-9 "CAS Registry Number" is_a: CHEBI:27926 relationship: has_functional_parent CHEBI:15600 [Term] id: CHEBI:42255 name: (-)-epigallocatechin alt_id: CHEBI:31029 alt_id: CHEBI:42251 def: "A catechin derivative having (2R,3R)-configuration." [] synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [ChemIDplus:] synonym: "L-Epigallocatechin" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Epigallocatechol" RELATED [ChemIDplus:] synonym: "(-)-Epigallocatechin" EXACT [KEGG COMPOUND:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:168102 "ChEMBL COMPOUND" xref: LIPID MAPS:LMPK12020004 "LIPID MAPS instance" xref: KEGG COMPOUND:C12136 "KEGG COMPOUND" xref: Beilstein:3655868 "Beilstein Registry Number" xref: KEGG COMPOUND:970-74-1 "CAS Registry Number" xref: ChemIDplus:970-74-1 "CAS Registry Number" is_a: CHEBI:23053 [Term] id: CHEBI:27589 name: procyanidin B4 alt_id: CHEBI:26268 alt_id: CHEBI:8447 is_a: CHEBI:23053 [Term] id: CHEBI:31028 name: (-)-epiafzelechin def: "A catechin derivative having (2R,3R)-configuration." [] synonym: "(-)-Epiafzelechin" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "epi-Afzelechin" RELATED [KEGG COMPOUND:] synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSYUFYQTACJFML-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4236089 "Beilstein Registry Number" xref: ChEMBL:368698 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12128 "KEGG COMPOUND" is_a: CHEBI:23053 [Term] id: CHEBI:17343 name: cis-3,4-leucopelargonidin alt_id: CHEBI:23287 alt_id: CHEBI:12795 alt_id: CHEBI:10470 def: "A flavanol that has formula C15H14O6." [] synonym: "(2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3,4-leucopelargonidin" EXACT [ChEBI:] synonym: "cis-3,4-Leucopelargonidin" EXACT [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVMLWOLZHGCQX-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03648 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:15758 name: leucocyanidin alt_id: CHEBI:6416 alt_id: CHEBI:25020 alt_id: CHEBI:14502 def: "A flavanol that has formula C15H14O7." [] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "3,4-Cyanidiol" RELATED [KEGG COMPOUND:] synonym: "Leucocianidol" RELATED [KEGG COMPOUND:] synonym: "Leucocyanidol" RELATED [KEGG COMPOUND:] synonym: "Leucoanthocyanidol" RELATED [KEGG COMPOUND:] synonym: "Resivit" RELATED [KEGG COMPOUND:] synonym: "2,3-trans-3,4-cis-Leucocyanidin" RELATED [KEGG COMPOUND:] synonym: "3,3',4,4',5,7-Flavanhexol" RELATED [KEGG COMPOUND:] synonym: "Leukocyanidine" RELATED [KEGG COMPOUND:] synonym: "Leucocyanidin" EXACT [KEGG COMPOUND:] synonym: "Procyanidol" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" RELATED [KEGG COMPOUND:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZWTSHAFILOTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05906 "KEGG COMPOUND" xref: KEGG COMPOUND:480-17-1 "CAS Registry Number" is_a: CHEBI:24036 [Term] id: CHEBI:11412 name: (2R,3S,4S)-leucocyanidin def: "A leucocyanidin that has formula C15H14O7." [] synonym: "2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol" RELATED [ChEBI:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZWTSHAFILOTE-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6574536 "Beilstein Registry Number" xref: ChEMBL:307747 "ChEMBL COMPOUND" is_a: CHEBI:15758 [Term] id: CHEBI:27686 name: 3-deoxyleucocyanidin alt_id: CHEBI:20010 alt_id: CHEBI:1497 is_a: CHEBI:24036 [Term] id: CHEBI:38673 name: isoflavanoid synonym: "isoflavanoids" RELATED [ChEBI:] is_a: CHEBI:23230 [Term] id: CHEBI:23229 name: chromanol is_a: CHEBI:23230 [Term] id: CHEBI:26159 name: plastochromanol is_a: CHEBI:23229 [Term] id: CHEBI:39437 name: tocol alt_id: CHEBI:27011 alt_id: CHEBI:27010 is_a: CHEBI:23229 [Term] id: CHEBI:27013 name: tocopherol def: "A collective name for a group of closely related lipids that contain substitutions on the 3,4-dihydro-2H-chromen-6-ol nucleus and a hydrocarbon chain consisting of three isoprenoid units." [] synonym: "Tocopherol" EXACT [ChemIDplus:] synonym: "Tocopherols" RELATED [ChemIDplus:] synonym: "tocopherol" EXACT [ChEBI:] synonym: "tocoferol" RELATED [ChEBI:] synonym: "tocopherols" RELATED [ChEBI:] synonym: "Methyltocols" RELATED [ChemIDplus:] synonym: "tocoferoles" RELATED [ChEBI:] xref: ChemIDplus:1406-66-2 "CAS Registry Number" is_a: CHEBI:39437 [Term] id: CHEBI:22470 name: alpha-tocopherol synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus:] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] xref: Beilstein:8176170 "Beilstein Registry Number" xref: ChemIDplus:10191-41-0 "CAS Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:18145 name: (+)-alpha-tocopherol alt_id: CHEBI:12343 alt_id: CHEBI:10336 alt_id: CHEBI:46509 def: "An alpha-tocopherol that has formula C29H50O2." [] synonym: "(R,R,R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4'R,8'R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "5,7,8-trimethyltocol" RELATED [ChemIDplus:] synonym: "d-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "alpha-Tocopherol" RELATED [KEGG COMPOUND:] synonym: "Vitamin E" RELATED [KEGG COMPOUND:] synonym: "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" RELATED [PDBeChem:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR02020001 "LIPID MAPS instance" xref: Beilstein:94012 "Beilstein Registry Number" xref: Beilstein:5300493 "Beilstein Registry Number" xref: DrugBank:DB00163 "DrugBank" xref: ChEMBL:103345 "ChEMBL COMPOUND" xref: ChemIDplus:59-02-9 "CAS Registry Number" xref: LIPID MAPS:LMPR02020000 "LIPID MAPS instance" xref: KEGG COMPOUND:59-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C02477 "KEGG COMPOUND" xref: PDBeChem:VIV "PDBeChem" is_a: CHEBI:22470 relationship: is_enantiomer_of CHEBI:46430 relationship: has_role CHEBI:22586 relationship: has_role CHEBI:50733 relationship: has_role CHEBI:33229 relationship: has_role CHEBI:50855 relationship: has_role CHEBI:37700 relationship: has_role CHEBI:50249 relationship: has_role CHEBI:50846 relationship: has_role CHEBI:22587 [Term] id: CHEBI:46430 name: (-)-alpha-tocopherol def: "An alpha-tocopherol that has formula C29H50O2." [] synonym: "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "VITAMIN E" RELATED [PDBeChem:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVJHHUAWPYXKBD-SYZUXVNWSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00163 "DrugBank" xref: Beilstein:6574814 "Beilstein Registry Number" xref: PDBeChem:VIT "PDBeChem" is_a: CHEBI:22470 relationship: is_enantiomer_of CHEBI:18145 [Term] id: CHEBI:47771 name: beta-tocopherol alt_id: CHEBI:22855 alt_id: CHEBI:35069 def: "A tocopherol that has formula C28H48O2." [] synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "5,8-dimethyltocol" RELATED [ChEBI:] synonym: "beta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16698-35-4 "CAS Registry Number" xref: Beilstein:93070 "Beilstein Registry Number" xref: KEGG COMPOUND:C14152 "KEGG COMPOUND" xref: KEGG COMPOUND:148-03-8 "CAS Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:47772 name: delta-tocopherol alt_id: CHEBI:23607 alt_id: CHEBI:35080 def: "A tocopherol that has formula C27H46O2." [] synonym: "8-methyltocol" RELATED [ChEBI:] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "delta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZIFEOYASATJEH-VHFRWLAGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:975279 "ChEMBL COMPOUND" xref: Beilstein:92691 "Beilstein Registry Number" xref: ChemIDplus:119-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C14151 "KEGG COMPOUND" xref: KEGG COMPOUND:119-13-1 "CAS Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:18185 name: gamma-tocopherol alt_id: CHEBI:10579 alt_id: CHEBI:24199 alt_id: CHEBI:12406 def: "A tocopherol that has formula C28H48O2." [] synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "D-gamma-tocopherol" RELATED [ChemIDplus:] synonym: "gamma-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "7,8-dimethyltocol" RELATED [ChEBI:] synonym: "gamma-tocopherol" EXACT [ChEBI:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUEDXNHFTDJVIY-DQCZWYHMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54-28-4 "CAS Registry Number" xref: Beilstein:93072 "Beilstein Registry Number" xref: KEGG COMPOUND:C02483 "KEGG COMPOUND" is_a: CHEBI:27013 [Term] id: CHEBI:33234 name: vitamin E relationship: has_role CHEBI:24020 relationship: has_part CHEBI:27013 is_a: CHEBI:23229 [Term] id: CHEBI:33235 name: tocotrienol synonym: "tocotrienols" RELATED [ChEBI:] synonym: "tocotrienol" EXACT [ChemIDplus:] xref: ChemIDplus:6829-55-6 "CAS Registry Number" is_a: CHEBI:39437 [Term] id: CHEBI:33270 name: alpha-tocotrienol def: "A tocotrienol that has formula C29H44O2." [] synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "zeta1-tocopherol" RELATED [ChemIDplus:] synonym: "alpha-tocotrienol" EXACT [ChemIDplus:] synonym: "C29H44O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:45723 "Beilstein Registry Number" xref: Beilstein:5484296 "Beilstein Registry Number" xref: ChEMBL:298356 "ChEMBL COMPOUND" xref: ChemIDplus:1721-51-3 "CAS Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33275 name: beta-tocotrienol def: "A tocotrienol that has formula C28H42O2." [] synonym: "epsilon-tocopherol" RELATED [ChemIDplus:] synonym: "beta-tocotrienol" EXACT [ChemIDplus:] synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGYKUFVNYVMTAM-WAZJVIJMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:43513 "Beilstein Registry Number" xref: ChemIDplus:490-23-3 "CAS Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33276 name: delta-tocotrienol def: "A tocotrienol that has formula C27H40O2." [] synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-tocotrienol" EXACT [ChemIDplus:] synonym: "C27H40O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODADKLYLWWCHNB-LDYBVBFYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25612-59-3 "CAS Registry Number" xref: Beilstein:5449575 "Beilstein Registry Number" xref: ChEMBL:298403 "ChEMBL COMPOUND" is_a: CHEBI:33235 [Term] id: CHEBI:33277 name: gamma-tocotrienol def: "A tocotrienol that has formula C28H42O2." [] synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:43525 "Beilstein Registry Number" xref: ChEMBL:297742 "ChEMBL COMPOUND" xref: Beilstein:5483919 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33278 name: didesmethyl tocotrienol def: "A tocotrienol that has formula C25H36O2." [] synonym: "(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "C25H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSTGHGHPTQPFAP-JMFFIKRNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8727601 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:27017 name: desmethyl tocotrienol def: "A tocotrienol that has formula C26H38O2." [] synonym: "(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-methyl-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "C26H38O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJJVAFUKOBZPCB-HQLRYZJNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:298385 "ChEMBL COMPOUND" xref: Beilstein:8729806 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:62744 name: neoflavanoid def: "A molecule containing the neoflavan skeleton or derived from a molecule containing the neoflavan skeleton." [] synonym: "neoflavanoids" RELATED [ChEBI:] is_a: CHEBI:23230 [Term] id: CHEBI:38444 name: 2-benzopyran synonym: "2-benzopyrans" RELATED [ChEBI:] is_a: CHEBI:22727 [Term] id: CHEBI:38761 name: isochromenes is_a: CHEBI:38444 [Term] id: CHEBI:38758 name: isocoumarins is_a: CHEBI:38761 [Term] id: CHEBI:38759 name: isocoumarin is_a: CHEBI:38758 [Term] id: CHEBI:23745 name: 3,4-dihydroisocoumarin is_a: CHEBI:38762 relationship: has_functional_parent CHEBI:38759 [Term] id: CHEBI:38760 name: mellein def: "An isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively." [] synonym: "8-hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydro-8-hydroxy-3-methylisocoumarin" RELATED [ChemIDplus:] synonym: "Ochracin" RELATED [ChemIDplus:] synonym: "3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one" RELATED [NIST Chemistry WebBook:] synonym: "8-hydroxy-3-methylisochroman-1-one" RELATED [ChEBI:] synonym: "C10H10O3" RELATED FORMULA [ChEBI:] synonym: "CC1Cc2cccc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWILGNNWGSNMPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:83703 "Reaxys Registry Number" xref: CiteXplore:20479969 "PubMed citation" xref: CiteXplore:18838830 "PubMed citation" xref: CiteXplore:18213494 "PubMed citation" xref: ChEMBL:479333 "ChEMBL COMPOUND" xref: ChemIDplus:17397-85-2 "CAS Registry Number" xref: CiteXplore:19072711 "PubMed citation" xref: CiteXplore:17363259 "PubMed citation" xref: NIST Chemistry WebBook:17397-85-2 "CAS Registry Number" is_a: CHEBI:38762 relationship: has_functional_parent CHEBI:38759 [Term] id: CHEBI:16252 name: 6-methoxymellein alt_id: CHEBI:20740 alt_id: CHEBI:12223 def: "An isochromane that is mellein bearing a methoxy substituent at position 6." [] synonym: "3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin" RELATED [ChEBI:] synonym: "2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin" RELATED [ChEBI:] synonym: "8-hydroxy-6-methoxy-3-methylisochroman-1-one" RELATED [ChEBI:] synonym: "8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Mhmd-isocoumarin" RELATED [ChemIDplus:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c2C(=O)OC(C)Cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFNAMVERSBWPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:169582 "Reaxys Registry Number" xref: CiteXplore:12797757 "PubMed citation" xref: CiteXplore:10552637 "PubMed citation" xref: ChemIDplus:6803-02-7 "CAS Registry Number" xref: CiteXplore:7730162 "PubMed citation" xref: CiteXplore:9630860 "PubMed citation" relationship: has_functional_parent CHEBI:38760 is_a: CHEBI:38762 [Term] id: CHEBI:2212 name: (R)-6-methoxymellein synonym: "[H][C@@]1(C)Cc2cc(OC)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFNAMVERSBWPS-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:38760 is_a: CHEBI:16252 [Term] id: CHEBI:16368 name: 6-hydroxymellein alt_id: CHEBI:12218 alt_id: CHEBI:2199 alt_id: CHEBI:20730 def: "An isochromane that is mellein bearing an additional hydroxy substituent at the 6-position." [] synonym: "(R)-(-)-6-hydroxymellein" RELATED [ChEBI:] synonym: "(R)-6-hydroxymellein" RELATED [ChEBI:] synonym: "(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "(-)-6-hydroxymellein" RELATED [ChEBI:] synonym: "6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "(3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin" RELATED [ChEBI:] synonym: "(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin" RELATED [ChemIDplus:] synonym: "6-Hydroxymellein" EXACT [KEGG COMPOUND:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHLPMLVSBRRUGA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3544385 "Reaxys Registry Number" xref: CiteXplore:7706125 "PubMed citation" xref: KEGG COMPOUND:C02379 "KEGG COMPOUND" xref: ChemIDplus:70901-60-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:38760 is_a: CHEBI:38762 [Term] id: CHEBI:48709 name: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid def: "An isochromene that has formula C13H14O5." [] synonym: "8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:240384 "Beilstein Registry Number" xref: ChEMBL:562233 "ChEMBL COMPOUND" is_a: CHEBI:38761 [Term] id: CHEBI:48708 name: citrinin synonym: "citrinine" RELATED [ChEBI:] synonym: "rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] xref: Beilstein:88599 "Beilstein Registry Number" is_a: CHEBI:48709 [Term] id: CHEBI:48707 name: (-)-citrinin def: "A citrinin that has formula C13H14O5." [] synonym: "(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "citrinin" RELATED [ChemIDplus:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-IYSWYEEDSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:518-75-2 "CAS Registry Number" xref: Beilstein:5282243 "Beilstein Registry Number" xref: Beilstein:88597 "Beilstein Registry Number" xref: ChEMBL:566684 "ChEMBL COMPOUND" is_a: CHEBI:48708 relationship: is_enantiomer_of CHEBI:48712 [Term] id: CHEBI:48712 name: (+)-citrinin def: "A citrinin that has formula C13H14O5." [] synonym: "(3S-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-FSPLSTOPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88598 "Beilstein Registry Number" xref: NIST Chemistry WebBook:112245-94-0 "CAS Registry Number" is_a: CHEBI:48708 relationship: is_enantiomer_of CHEBI:48707 [Term] id: CHEBI:38762 name: isochromanes is_a: CHEBI:38444 [Term] id: CHEBI:33225 name: isochromane def: "A member of the isochromanes that has formula C9H10O." [] synonym: "3,4-dihydro-1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "Isochroman" RELATED [NIST Chemistry WebBook:] synonym: "isochromane" EXACT [ChemIDplus:] synonym: "3,4-dihydro-1H-2-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBMCVBCEDMUOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:116154 "Beilstein Registry Number" xref: NIST Chemistry WebBook:493-05-0 "CAS Registry Number" xref: ChemIDplus:493-05-0 "CAS Registry Number" is_a: CHEBI:38762 [Term] id: CHEBI:24922 name: isoquinolines def: "A benzopyridine with the nitrogen of the pyridine moiety in position 2." [] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:33659 [Term] id: CHEBI:24921 name: isoquinoline alkaloid synonym: "isoquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:24922 is_a: CHEBI:22315 [Term] id: CHEBI:25418 name: morphinane alkaloid is_a: CHEBI:24921 [Term] id: CHEBI:29133 name: dextrorphan def: "A morphinane alkaloid that has formula C17H23NO." [] synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "dextrorphan" RELATED INN [ChemIDplus:] synonym: "dextrorphane" RELATED INN [ChemIDplus:] synonym: "d-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "dextrorphanum" RELATED INN [ChemIDplus:] synonym: "(+)-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "C17H23NO" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQUASYNZVUNQP-PVAVHDDUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88093 "Beilstein Registry Number" xref: ChemIDplus:125-73-5 "CAS Registry Number" xref: ChEMBL:804233 "ChEMBL COMPOUND" is_a: CHEBI:25418 [Term] id: CHEBI:4470 name: dextromethorphan def: "A morphinane alkaloid that has formula C18H25NO." [] synonym: "3-methoxy-17-methylmorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextromethorphan" EXACT [KEGG COMPOUND:] synonym: "d-Methorphan" RELATED [ChemIDplus:] synonym: "DXM" RELATED [ChEBI:] synonym: "delta-Methorphan" RELATED [ChemIDplus:] synonym: "C18H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2Cc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXZASYAUGDDCJ-CGTJXYLNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:125-71-3 "CAS Registry Number" xref: ChemIDplus:125-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C06947 "KEGG COMPOUND" is_a: CHEBI:25418 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:50911 [Term] id: CHEBI:9519 name: thebaine def: "A morphinane alkaloid that has formula C19H21NO3." [] synonym: "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan" RELATED [NIST Chemistry WebBook:] synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "paramorphine" RELATED [ChemIDplus:] synonym: "4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "3-O-methyl-oripavin" RELATED [ChemIDplus:] synonym: "Thebaine" EXACT [KEGG COMPOUND:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20228795 "PubMed citation" xref: ChEMBL:526637 "ChEMBL COMPOUND" xref: Beilstein:48337 "Beilstein Registry Number" xref: NIST Chemistry WebBook:115-37-7 "CAS Registry Number" xref: ChemIDplus:115-37-7 "CAS Registry Number" xref: KEGG COMPOUND:115-37-7 "CAS Registry Number" xref: Beilstein:6489807 "Beilstein Registry Number" xref: KEGG COMPOUND:C06173 "KEGG COMPOUND" is_a: CHEBI:25418 is_a: CHEBI:38164 relationship: is_conjugate_base_of CHEBI:59953 [Term] id: CHEBI:53579 name: pholcodine def: "A derivative of morphine having a 2-morpholinoethyl group at the 3-position." [] synonym: "Morpholinylethylmorphine" RELATED [NIST Chemistry WebBook:] synonym: "3-Morpholylaethylmorphin" RELATED [ChemIDplus:] synonym: "3-(2-(4-Morpholinyl)ethyl)morphine" RELATED [ChemIDplus:] synonym: "3-(2-Morpholinoethyl)morphine" RELATED [NIST Chemistry WebBook:] synonym: "pholcodine" RELATED INN [KEGG DRUG:] synonym: "pholcodinum" RELATED INN [ChemIDplus:] synonym: "7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol" RELATED [ChemIDplus:] synonym: "(5alpha,6alpha)-17-methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "folcodina" RELATED INN [ChemIDplus:] synonym: "Tetrahydro-1,4-oxazinylmethylcodeine" RELATED [ChemIDplus:] synonym: "beta-Morpholinoethylmorphine" RELATED [ChemIDplus:] synonym: "C23H30N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPFAJKDEDBRFOS-FKQDBXSBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:509-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:509-67-1 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: KEGG DRUG:D07385 "KEGG DRUG" xref: KEGG DRUG:509-67-1 "CAS Registry Number" xref: Beilstein:63383 "Beilstein Registry Number" is_a: CHEBI:38164 is_a: CHEBI:25418 relationship: has_role CHEBI:51177 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 [Term] id: CHEBI:3216 name: buprenorphine alt_id: CHEBI:656608 alt_id: CHEBI:166254 alt_id: CHEBI:489640 alt_id: CHEBI:453763 alt_id: CHEBI:143179 def: "A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group." [] synonym: "buprenorphine" RELATED INN [ChemIDplus:] synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol" RELATED [ChemIDplus:] synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine" RELATED [ChemIDplus:] synonym: "Buprenorphine" EXACT [KEGG COMPOUND:] synonym: "buprenorfina" RELATED INN [ChemIDplus:] synonym: "buprenorphinum" RELATED INN [ChemIDplus:] synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol" RELATED [ChemIDplus:] synonym: "(-)-buprenorphine" RELATED [ChEBI:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol" RELATED [ChEMBL:] synonym: "C29H41NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08007 "KEGG COMPOUND" xref: Beilstein:6182863 "Beilstein Registry Number" xref: Patent:GB1136214 "Patent" xref: DrugBank:DB00921 "DrugBank" xref: KEGG COMPOUND:52485-79-7 "CAS Registry Number" xref: ChemIDplus:52485-79-7 "CAS Registry Number" xref: KEGG DRUG:D07132 "KEGG DRUG" xref: Patent:US3433791 "Patent" xref: ChEMBL:17887741 "PubMed citation" xref: ChEMBL:16650985 "PubMed citation" xref: ChEMBL:10649968 "PubMed citation" is_a: CHEBI:25418 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:59282 relationship: has_role CHEBI:59283 [Term] id: CHEBI:3242 name: butorphanol alt_id: CHEBI:145838 def: "Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain." [] synonym: "butorfanol" RELATED INN [ChemIDplus:] synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol" RELATED [ChemIDplus:] synonym: "(-)-butorphanol" RELATED [ChEBI:] synonym: "butorphanolum" RELATED INN [ChemIDplus:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "butorphanol" RELATED INN [ChemIDplus:] synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan" RELATED [ChEBI:] synonym: "Butorphanol" EXACT [KEGG COMPOUND:] synonym: "BUTORPHANOL" EXACT [ChEMBL:] synonym: "C21H29NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03197 "KEGG DRUG" xref: Patent:US3819635 "Patent" xref: ChemIDplus:42408-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C06863 "KEGG COMPOUND" xref: Patent:DE2243961 "Patent" xref: Patent:US3775414 "Patent" xref: Wikipedia:Butorphanol "Wikipedia" xref: DrugBank:DB00611 "DrugBank" xref: KEGG COMPOUND:42408-82-2 "CAS Registry Number" xref: Beilstein:8134188 "Beilstein Registry Number" xref: ChEMBL:6767032 "PubMed citation" xref: ChEMBL:6796691 "PubMed citation" xref: ChEMBL:7192744 "PubMed citation" xref: ChEMBL:6166748 "PubMed citation" xref: ChEMBL:6114178 "PubMed citation" is_a: CHEBI:25418 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:59282 [Term] id: CHEBI:22750 name: benzylisoquinoline alkaloid synonym: "benzylisoquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:24921 [Term] id: CHEBI:28241 name: papaverine alt_id: CHEBI:25852 alt_id: CHEBI:7918 is_a: CHEBI:22750 [Term] id: CHEBI:28770 name: norlaudanosoline alt_id: CHEBI:18715 alt_id: CHEBI:362 def: "An isoquinolinol that has formula C16H17NO4." [] synonym: "1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Norlaudanosoline" RELATED [KEGG COMPOUND:] synonym: "Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:313061 "Beilstein Registry Number" xref: ChEMBL:123157 "ChEMBL COMPOUND" xref: ChemIDplus:4747-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C06350 "KEGG COMPOUND" is_a: CHEBI:22750 is_a: CHEBI:26901 is_a: CHEBI:24923 [Term] id: CHEBI:28651 name: (S)-norlaudanosoline alt_id: CHEBI:436 alt_id: CHEBI:18793 def: "A norlaudanosoline that has formula C16H17NO4." [] synonym: "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "(S)-Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4710748 "Beilstein Registry Number" xref: ChEMBL:363345 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02916 "KEGG COMPOUND" is_a: CHEBI:28770 relationship: is_enantiomer_of CHEBI:27702 [Term] id: CHEBI:27460 name: (S)-6-O-methylnorlaudanosoline alt_id: CHEBI:18762 alt_id: CHEBI:410 def: "An aromatic ether that has formula C17H19NO4." [] synonym: "4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMGJTZOFARRHB-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4910287 "Beilstein Registry Number" xref: KEGG COMPOUND:C06517 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28651 is_a: CHEBI:35618 [Term] id: CHEBI:28594 name: (S)-nororientaline alt_id: CHEBI:18794 alt_id: CHEBI:437 def: "A nororientaline that has formula C18H21NO4." [] synonym: "(1S)-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Nororientaline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQTCGADWPORGNB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06518 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28651 is_a: CHEBI:17048 [Term] id: CHEBI:27702 name: (R)-norlaudanosoline alt_id: CHEBI:18693 alt_id: CHEBI:348 def: "A norlaudanosoline that has formula C16H17NO4." [] synonym: "(1R)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "(R)-Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:363781 "ChEMBL COMPOUND" xref: Beilstein:4710747 "Beilstein Registry Number" xref: KEGG COMPOUND:C06351 "KEGG COMPOUND" is_a: CHEBI:28770 relationship: is_enantiomer_of CHEBI:28651 [Term] id: CHEBI:15944 name: 6-O-methylnorlaudanosoline alt_id: CHEBI:12198 alt_id: CHEBI:2223 def: "The 6-O-methyl derivative of norlaudanosoline." [] synonym: "4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3625035 "Beilstein Registry Number" xref: ChEMBL:363702 "ChEMBL COMPOUND" xref: ChemIDplus:64710-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C05203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28770 relationship: is_conjugate_base_of CHEBI:57578 is_a: CHEBI:26901 [Term] id: CHEBI:16777 name: berbamunine alt_id: CHEBI:13892 alt_id: CHEBI:22752 alt_id: CHEBI:3064 def: "An isoquinolinol that has formula C36H40N2O6." [] synonym: "(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "Berbamunine" EXACT [KEGG COMPOUND:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:761418 "ChEMBL COMPOUND" xref: KEGG COMPOUND:485-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C05177 "KEGG COMPOUND" is_a: CHEBI:26901 is_a: CHEBI:22750 relationship: is_conjugate_base_of CHEBI:57894 is_a: CHEBI:24923 [Term] id: CHEBI:46816 name: norreticuline alt_id: CHEBI:25596 alt_id: CHEBI:31032 def: "An isoquinolinol that has formula C18H21NO4." [] synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Norreticuline" EXACT [KEGG COMPOUND:] synonym: "(R,S)-Norreticuline" RELATED [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13168-51-9 "CAS Registry Number" xref: Beilstein:1550529 "Beilstein Registry Number" xref: ChEMBL:363286 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12329 "KEGG COMPOUND" is_a: CHEBI:24923 is_a: CHEBI:26901 is_a: CHEBI:22750 [Term] id: CHEBI:28658 name: (R)-norreticuline alt_id: CHEBI:349 alt_id: CHEBI:18694 def: "A norreticuline that has formula C18H21NO4." [] synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-norreticuline" RELATED [ChEBI:] synonym: "(R)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:363802 "ChEMBL COMPOUND" xref: Beilstein:4711682 "Beilstein Registry Number" xref: KEGG COMPOUND:C06516 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28611 is_a: CHEBI:46816 [Term] id: CHEBI:28611 name: (S)-norreticuline alt_id: CHEBI:18795 alt_id: CHEBI:438 def: "A norreticuline that has formula C18H21NO4." [] synonym: "(-)-norreticuline" RELATED [ChEBI:] synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:363807 "ChEMBL COMPOUND" xref: Beilstein:1550530 "Beilstein Registry Number" xref: KEGG COMPOUND:C06520 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28658 is_a: CHEBI:46816 [Term] id: CHEBI:25591 name: norcoclaurine is_a: CHEBI:26901 is_a: CHEBI:24923 is_a: CHEBI:22750 [Term] id: CHEBI:27751 name: (R)-norcoclaurine alt_id: CHEBI:347 alt_id: CHEBI:18692 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(+)-Demethylcoclaurine" RELATED [KEGG COMPOUND:] synonym: "(+)-demethylcoclaurine" RELATED [ChEBI:] synonym: "6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] synonym: "(R)-norcoclaurine" EXACT [ChEBI:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:547605 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06347 "KEGG COMPOUND" xref: KEGG COMPOUND:106032-53-5 "CAS Registry Number" is_a: CHEBI:25591 [Term] id: CHEBI:18418 name: (RS)-norcoclaurine alt_id: CHEBI:361 alt_id: CHEBI:18714 alt_id: CHEBI:11021 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(+-)-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-Norcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol" RELATED [ChemIDplus:] synonym: "Higenamine" RELATED [ChemIDplus:] synonym: "1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-O-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "(R,S)-Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:122875 "ChEMBL COMPOUND" xref: ChemIDplus:5843-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C06346 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58482 is_a: CHEBI:25591 [Term] id: CHEBI:17729 name: (S)-norcoclaurine alt_id: CHEBI:435 alt_id: CHEBI:18792 alt_id: CHEBI:11069 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(1S)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:547606 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06160 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58253 is_a: CHEBI:25591 [Term] id: CHEBI:23347 name: coclaurine is_a: CHEBI:26901 is_a: CHEBI:24923 is_a: CHEBI:22750 [Term] id: CHEBI:27482 name: (R)-coclaurine alt_id: CHEBI:338 alt_id: CHEBI:18682 def: "A coclaurine that has formula C17H19NO3." [] synonym: "d-Coclaurine" RELATED [ChemIDplus:] synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Coclaurine" RELATED [ChemIDplus:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "Machiline" RELATED [KEGG COMPOUND:] synonym: "(R)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2196-60-3 "CAS Registry Number" xref: Beilstein:1546873 "Beilstein Registry Number" xref: ChEMBL:534375 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06349 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15950 is_a: CHEBI:23347 [Term] id: CHEBI:18417 name: (RS)-coclaurine alt_id: CHEBI:11020 alt_id: CHEBI:360 alt_id: CHEBI:18713 def: "A coclaurine that has formula C17H19NO3." [] synonym: "1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Coclaurine" RELATED [KEGG COMPOUND:] synonym: "Coclaurine" RELATED [KEGG COMPOUND:] synonym: "6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: ChEMBL:545133 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06348 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58481 is_a: CHEBI:23347 [Term] id: CHEBI:38818 name: N-methylcoclaurine relationship: has_functional_parent CHEBI:23347 is_a: CHEBI:26901 [Term] id: CHEBI:17041 name: (S)-N-methylcoclaurine alt_id: CHEBI:430 alt_id: CHEBI:18768 alt_id: CHEBI:11057 alt_id: CHEBI:11056 def: "The (S)-enantiomer of N-methylcoclaurine." [] synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(S)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "(S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:604317 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05176 "KEGG COMPOUND" xref: KEGG COMPOUND:3423-07-2 "CAS Registry Number" is_a: CHEBI:38818 relationship: is_conjugate_base_of CHEBI:57993 [Term] id: CHEBI:16387 name: (R)-N-methylcoclaurine alt_id: CHEBI:10992 alt_id: CHEBI:18677 alt_id: CHEBI:346 alt_id: CHEBI:10993 def: "A N-methylcoclaurine that has formula C18H21NO3." [] synonym: "(1R)-1-benzyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(R)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5096-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C05243 "KEGG COMPOUND" is_a: CHEBI:38818 relationship: is_conjugate_base_of CHEBI:57755 [Term] id: CHEBI:57755 name: (R)-N-methylcoclaurinium def: "The conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3." [] synonym: "(R)-N-methylcoclaurinium(1+)" RELATED [ChEBI:] synonym: "(1R)-1-benzyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-N-methylcoclaurinium cation" RELATED [ChEBI:] synonym: "C18H22NO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH+](C)[C@H](Cc3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/p+1/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16387 is_a: CHEBI:38818 [Term] id: CHEBI:17079 name: (S)-3'-hydroxy-N-methylcoclaurine alt_id: CHEBI:1344 alt_id: CHEBI:11678 alt_id: CHEBI:19850 alt_id: CHEBI:11040 def: "An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3." [] synonym: "4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Hydroxy-N-methyl-(S)-coclaurine" RELATED [KEGG COMPOUND:] synonym: "(S)-3'-Hydroxy-N-methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "3'-hydroxy-(S)-N-methylcoclaurine" RELATED [ChEBI:] synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" RELATED [ChEBI:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05202 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23347 relationship: is_conjugate_base_of CHEBI:58010 is_a: CHEBI:24921 [Term] id: CHEBI:15950 name: (S)-coclaurine alt_id: CHEBI:11062 alt_id: CHEBI:416 def: "The (S)-enantiomer of coclaurine." [] synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Coclaurine" RELATED [ChemIDplus:] synonym: "1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(S)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4298111 "Beilstein Registry Number" xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: ChEMBL:546094 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06161 "KEGG COMPOUND" is_a: CHEBI:23347 relationship: is_enantiomer_of CHEBI:27482 relationship: is_conjugate_base_of CHEBI:57581 [Term] id: CHEBI:26533 name: reticuline def: "An isoquinolinol that has formula C19H23NO4." [] synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6004801 "Beilstein Registry Number" xref: ChEMBL:562578 "ChEMBL COMPOUND" xref: Beilstein:95672 "Beilstein Registry Number" xref: Beilstein:338033 "Beilstein Registry Number" is_a: CHEBI:24923 is_a: CHEBI:26901 is_a: CHEBI:22750 [Term] id: CHEBI:17428 name: (R)-reticuline alt_id: CHEBI:18707 alt_id: CHEBI:11012 alt_id: CHEBI:354 def: "A reticuline that has formula C19H23NO4." [] synonym: "(-)-reticuline" RELATED [ChEBI:] synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-reticuline" RELATED [ChEBI:] synonym: "(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1553521 "Beilstein Registry Number" xref: Wikipedia:Reticuline "Wikipedia" xref: Beilstein:4716908 "Beilstein Registry Number" xref: ChEMBL:526584 "ChEMBL COMPOUND" xref: KEGG COMPOUND:3968-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C05178 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16718 relationship: is_conjugate_base_of CHEBI:58144 is_a: CHEBI:26533 [Term] id: CHEBI:16718 name: (S)-reticuline alt_id: CHEBI:11070 alt_id: CHEBI:12412 alt_id: CHEBI:18800 alt_id: CHEBI:441 def: "The (S)-enantiomer of reticuline." [] synonym: "(+)-reticuline" RELATED [ChEBI:] synonym: "(S)-(+)-reticuline" RELATED [ChEBI:] synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Reticline" RELATED [ChemIDplus:] synonym: "L-(+)-Reticuline" RELATED [ChemIDplus:] synonym: "(S)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:485-19-8 "CAS Registry Number" xref: ChEMBL:499565 "ChEMBL COMPOUND" xref: Beilstein:95671 "Beilstein Registry Number" xref: Beilstein:4299976 "Beilstein Registry Number" xref: KEGG COMPOUND:C02105 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17428 relationship: is_conjugate_base_of CHEBI:57873 is_a: CHEBI:26533 [Term] id: CHEBI:22754 name: berberine alkaloid synonym: "berberine alkaloids" RELATED [ChEBI:] synonym: "berberine alkaloid" EXACT [ChEBI:] synonym: "berberines" RELATED [ChEBI:] is_a: CHEBI:38512 is_a: CHEBI:24921 [Term] id: CHEBI:16233 name: (S)-cheilanthifoline alt_id: CHEBI:414 alt_id: CHEBI:11061 alt_id: CHEBI:18774 def: "A berberine alkaloid that has formula C19H19NO4." [] synonym: "(6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Cheilanthifoline" EXACT [KEGG COMPOUND:] synonym: "(6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [KEGG COMPOUND:] synonym: "(S)-cheilanthifoline" EXACT [ChEBI:] synonym: "(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [ChEBI:] synonym: "C19H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVXCQULKSPVRPK-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:483-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C05174 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:17129 name: (S)-scoulerine alt_id: CHEBI:12413 alt_id: CHEBI:11071 alt_id: CHEBI:18801 alt_id: CHEBI:442 def: "A berberine alkaloid that has formula C19H21NO4." [] synonym: "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-scoulerine" EXACT [ChEBI:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol" RELATED [KEGG COMPOUND:] synonym: "(S)-Scoulerine" EXACT [KEGG COMPOUND:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNWVMRVOBAFFMH-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:798316 "ChEMBL COMPOUND" xref: Wikipedia:Scoulerine "Wikipedia" xref: KEGG COMPOUND:C02106 "KEGG COMPOUND" xref: KEGG COMPOUND:6451-73-6 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:18285 name: (S)-stylopine alt_id: CHEBI:11073 alt_id: CHEBI:2153 alt_id: CHEBI:18802 def: "A berberine alkaloid that has formula C19H17NO4." [] synonym: "(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [KEGG COMPOUND:] synonym: "(S)-Stylopine" EXACT [KEGG COMPOUND:] synonym: "Stylopine" RELATED [KEGG COMPOUND:] synonym: "6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [ChEBI:] synonym: "(S)-stylopine" EXACT [ChEBI:] synonym: "C19H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXYJCYXWJGAKQY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05175 "KEGG COMPOUND" xref: KEGG COMPOUND:84-39-9 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:16118 name: berberine alt_id: CHEBI:3066 alt_id: CHEBI:13893 alt_id: CHEBI:22753 alt_id: CHEBI:41098 def: "A berberine alkaloid that has formula C20H18NO4." [] synonym: "7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium" RELATED [IUPAC:] synonym: "9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium" RELATED [ChEBI:] synonym: "Berberin" RELATED [ChemIDplus:] synonym: "Umbellatine" RELATED [KEGG COMPOUND:] synonym: "Berberine" EXACT [KEGG COMPOUND:] synonym: "BERBERINE" EXACT [PDBeChem:] synonym: "C20H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3570374 "Beilstein Registry Number" xref: ChEMBL:166831 "ChEMBL COMPOUND" xref: ChemIDplus:2086-83-1 "CAS Registry Number" xref: KEGG COMPOUND:2086-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C00757 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2086-83-1 "CAS Registry Number" xref: PDBeChem:BER "PDBeChem" is_a: CHEBI:22754 [Term] id: CHEBI:22998 name: canadine def: "A berberine alkaloid that has formula C20H21NO4." [] synonym: "9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:] synonym: "9,10-dimethoxy-2,3-(methylenedioxy)berbine" RELATED [ChemIDplus:] synonym: "tetrahydroberberine" RELATED [ChemIDplus:] synonym: "xanthopuccine" RELATED [ChemIDplus:] synonym: "Canadin" RELATED [ChemIDplus:] synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:] synonym: "C20H21NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:96683 "Beilstein Registry Number" xref: ChEMBL:109283 "ChEMBL COMPOUND" xref: ChemIDplus:522-97-4 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:16592 name: (S)-canadine alt_id: CHEBI:11059 alt_id: CHEBI:18773 alt_id: CHEBI:11074 alt_id: CHEBI:413 def: "A canadine that has formula C20H21NO4." [] synonym: "canadine l-form" RELATED [ChemIDplus:] synonym: "(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine" RELATED [KEGG COMPOUND:] synonym: "(S)-Canadine" EXACT [KEGG COMPOUND:] synonym: "(S)-Tetrahydroberberine" RELATED [KEGG COMPOUND:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:561801 "ChEMBL COMPOUND" xref: Beilstein:96684 "Beilstein Registry Number" xref: ChemIDplus:5096-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C03329 "KEGG COMPOUND" xref: KEGG COMPOUND:5096-57-1 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:18146 is_a: CHEBI:22998 [Term] id: CHEBI:18146 name: (R)-canadine alt_id: CHEBI:337 alt_id: CHEBI:10998 def: "A canadine that has formula C20H21NO4." [] synonym: "(13aR)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Canadine" EXACT [KEGG COMPOUND:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:96685 "Beilstein Registry Number" xref: ChEMBL:582318 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11818 "KEGG COMPOUND" is_a: CHEBI:22998 relationship: is_enantiomer_of CHEBI:16592 [Term] id: CHEBI:16096 name: palmatine alt_id: CHEBI:25833 alt_id: CHEBI:14728 alt_id: CHEBI:7895 def: "A berberine alkaloid that has formula C21H22NO4." [] synonym: "2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyldemethyleneberberine" RELATED [ChemIDplus:] synonym: "berbericinine" RELATED [ChemIDplus:] synonym: "7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium" RELATED [ChemIDplus:] synonym: "Palmatine" EXACT [KEGG COMPOUND:] synonym: "5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium" RELATED [KEGG COMPOUND:] synonym: "C21H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCQEUCGKKTEBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:441112 "ChEMBL COMPOUND" xref: ChemIDplus:1555498 "Beilstein Registry Number" xref: ChemIDplus:3486-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C05315 "KEGG COMPOUND" xref: KEGG COMPOUND:3486-67-7 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:16563 name: tetrahydropalmatine alt_id: CHEBI:9486 alt_id: CHEBI:15223 alt_id: CHEBI:26917 def: "A berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine." [] synonym: "L-tetrahydropalmatine" RELATED [ChEBI:] synonym: "(-)-tetrahydropalmatine" RELATED [ChemIDplus:] synonym: "(S)-tetrahydropalmatine" RELATED [ChemIDplus:] synonym: "(S)-(-)-tetrahydropalmatine" RELATED [ChEBI:] synonym: "2,3,9,10-tetramethoxy-13aalpha-berbine" RELATED [ChemIDplus:] synonym: "(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydropalmatine" EXACT [KEGG COMPOUND:] synonym: "C21H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEQDJSLRWYMAQI-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11488467 "PubMed citation" xref: Wikipedia:Tetrahydropalmatine "Wikipedia" xref: CiteXplore:21678521 "PubMed citation" xref: CiteXplore:20349723 "PubMed citation" xref: CiteXplore:19544352 "PubMed citation" xref: ChemIDplus:483-14-7 "CAS Registry Number" xref: CiteXplore:21733652 "PubMed citation" xref: CiteXplore:20109541 "PubMed citation" xref: MetaCyc:TETRAHYDROPALMATINE "MetaCyc" xref: KEGG COMPOUND:483-14-7 "CAS Registry Number" xref: CiteXplore:20828314 "PubMed citation" xref: CiteXplore:17260290 "PubMed citation" xref: CiteXplore:19927376 "PubMed citation" xref: CiteXplore:21493954 "PubMed citation" xref: Reaxys:96288 "Reaxys Registry Number" xref: CiteXplore:10680579 "PubMed citation" xref: CiteXplore:20083181 "PubMed citation" xref: CiteXplore:20884991 "PubMed citation" xref: ChEMBL:542573 "ChEMBL COMPOUND" xref: CiteXplore:12709895 "PubMed citation" xref: CiteXplore:21633914 "PubMed citation" xref: CiteXplore:21319371 "PubMed citation" xref: CiteXplore:21196089 "PubMed citation" xref: CiteXplore:20234973 "PubMed citation" xref: KEGG COMPOUND:C02890 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16096 is_a: CHEBI:22754 relationship: has_role CHEBI:37962 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:48561 [Term] id: CHEBI:15920 name: columbamine alt_id: CHEBI:3827 alt_id: CHEBI:23363 alt_id: CHEBI:14014 def: "A berberine alkaloid that has formula C20H20NO4." [] synonym: "2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Columbamine" EXACT [KEGG COMPOUND:] synonym: "5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium" RELATED [ChEBI:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYFOFDHQVIODOQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:521120 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01795 "KEGG COMPOUND" xref: KEGG COMPOUND:3621-36-1 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:17772 name: (S)-tetrahydrocolumbamine alt_id: CHEBI:2008 alt_id: CHEBI:11075 alt_id: CHEBI:18803 alt_id: CHEBI:12085 def: "A berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration." [] synonym: "(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Tetrahydrocolumbamine" EXACT [KEGG COMPOUND:] synonym: "Isocorypalmine" RELATED [KEGG COMPOUND:] synonym: "5,8,13,13a-Tetrahydrocolumbamine" RELATED [KEGG COMPOUND:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol" RELATED [KEGG COMPOUND:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol" RELATED [ChEBI:] synonym: "(S)-tetrahydrocolumbamine" EXACT [ChEBI:] synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDFKJOFJHSVROC-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4717587 "Reaxys Registry Number" xref: KEGG COMPOUND:483-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C04118 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15920 is_a: CHEBI:22754 [Term] id: CHEBI:28780 name: atherospermidine alt_id: CHEBI:22670 alt_id: CHEBI:2907 def: "An isoquinoline alkaloid that has formula C18H11NO4." [] synonym: "4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one" RELATED [ChemIDplus:] synonym: "4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one" RELATED [ChemIDplus:] synonym: "4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Atherospermidine" EXACT [KEGG COMPOUND:] synonym: "C18H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFNDBAEOHIDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:318697 "Beilstein Registry Number" xref: ChemIDplus:3912-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C09347 "KEGG COMPOUND" xref: KEGG COMPOUND:3912-57-0 "CAS Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:17048 name: nororientaline alt_id: CHEBI:25595 alt_id: CHEBI:7636 alt_id: CHEBI:14669 def: "An isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3." [] synonym: "1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nororientaline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:314888 "Beilstein Registry Number" xref: KEGG COMPOUND:C05317 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:24923 relationship: is_conjugate_base_of CHEBI:57996 [Term] id: CHEBI:38608 name: dibenzazecine alkaloid synonym: "dibenzazecine alkaloids" RELATED [ChEBI:] is_a: CHEBI:38607 is_a: CHEBI:24921 [Term] id: CHEBI:17390 name: allocryptopine alt_id: CHEBI:2597 alt_id: CHEBI:13762 alt_id: CHEBI:22358 def: "A dibenzazecine alkaloid that has formula C21H23NO5." [] synonym: "Thalictrimine" RELATED [ChemIDplus:] synonym: "beta-Homochelidonine" RELATED [ChemIDplus:] synonym: "3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one" RELATED [ChemIDplus:] synonym: "alpha-Allocryptopine" RELATED [ChemIDplus:] synonym: "alpha-Fagarine" RELATED [ChemIDplus:] synonym: "Allocryptopine" EXACT [KEGG COMPOUND:] synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYBRYAPKQCZIAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:542562 "ChEMBL COMPOUND" xref: KEGG COMPOUND:24240-04-8 "CAS Registry Number" xref: KEGG COMPOUND:C02134 "KEGG COMPOUND" xref: KEGG COMPOUND:485-91-6 "CAS Registry Number" is_a: CHEBI:38608 [Term] id: CHEBI:16415 name: protopine alt_id: CHEBI:26356 alt_id: CHEBI:8591 alt_id: CHEBI:14958 def: "A dibenzazecine alkaloid that has formula C20H19NO5." [] synonym: "Macleyine" RELATED [ChemIDplus:] synonym: "Fumarine" RELATED [ChemIDplus:] synonym: "7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one" RELATED [ChemIDplus:] synonym: "Corydinine" RELATED [ChemIDplus:] synonym: "7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "Protopine" EXACT [KEGG COMPOUND:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:544090 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05189 "KEGG COMPOUND" xref: KEGG COMPOUND:130-86-9 "CAS Registry Number" is_a: CHEBI:38608 [Term] id: CHEBI:42 name: (+)-pronuciferine def: "An isoquinoline alkaloid that has formula C19H21NO3." [] synonym: "(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Milthanthine" RELATED [ChemIDplus:] synonym: "N,O-Dimethylcrotonosine" RELATED [ChemIDplus:] synonym: "N-Methylstepharine" RELATED [ChemIDplus:] synonym: "Pronuciferin" RELATED [ChemIDplus:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUYQEGNOQLRQAQ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1549705 "Beilstein Registry Number" xref: KEGG COMPOUND:2128-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C09611 "KEGG COMPOUND" xref: ChemIDplus:2128-60-1 "CAS Registry Number" xref: ChEMBL:499559 "ChEMBL COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:4331 name: dauricine def: "An isoquinoline alkaloid that has formula C38H44N2O6." [] synonym: "4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dauricine" EXACT [KEGG COMPOUND:] synonym: "C38H44N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQASRZOCERRGBL-ROJLCIKYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09419 "KEGG COMPOUND" xref: KEGG COMPOUND:524-17-4 "CAS Registry Number" xref: ChemIDplus:524-17-4 "CAS Registry Number" xref: ChEMBL:623225 "ChEMBL COMPOUND" xref: Beilstein:75683 "Beilstein Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:2623 name: amaryllisine def: "An isoquinoline alkaloid that has formula C18H23NO4." [] synonym: "Amaryllisine" EXACT [KEGG COMPOUND:] synonym: "(3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1C[C@@H]2[N@]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FADGQBPUPGSTJB-GEWABHDNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1551062 "Beilstein Registry Number" xref: KEGG COMPOUND:6874-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C08516 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:2971 name: backebergine def: "An isoquinoline alkaloid that has formula C11H11NO2." [] synonym: "Backebergine" EXACT [KEGG COMPOUND:] synonym: "6,7-dimethoxyisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2ccncc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJVYESKUNMYPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09348 "KEGG COMPOUND" xref: KEGG COMPOUND:15248-39-2 "CAS Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:9509 name: thalicarpine def: "An isoquinoline alkaloid that has formula C41H48N2O8." [] synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "Taliblastine" RELATED [ChemIDplus:] synonym: "TBL" RELATED [ChemIDplus:] synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Thalicarpine" EXACT [KEGG COMPOUND:] synonym: "C41H48N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTJIMXXSXQXRI-KYJUHHDHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09655 "KEGG COMPOUND" xref: KEGG COMPOUND:5373-42-2 "CAS Registry Number" xref: ChEMBL:544135 "ChEMBL COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:2444 name: actinodaphnine def: "An isoquinoline alkaloid that has formula C18H17NO4." [] synonym: "(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinodaphnine" EXACT [KEGG COMPOUND:] synonym: "Actinodaphine" RELATED [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYJUHRAQPIBWNV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09322 "KEGG COMPOUND" xref: KEGG COMPOUND:517-69-1 "CAS Registry Number" xref: ChEMBL:562579 "ChEMBL COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:14027 name: corydaline def: "An isoquinoline alkaloid that has formula C22H27NO4." [] synonym: "(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" RELATED [IUPAC:] synonym: "2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRSRXLJTYQVOHC-YEJXKQKISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:96972 "Beilstein Registry Number" xref: ChemIDplus:518-69-4 "CAS Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:2538 name: alangiside def: "An isoquinoline alkaloid that has formula C25H31NO10." [] synonym: "Alangiside" EXACT [KEGG COMPOUND:] synonym: "(11S,12aR,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxy-5,6,12,12a,13,13a-hexahydro-11H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCYNGTTVQNJTCV-KFWOGKQRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34482-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C09330 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 [Term] id: CHEBI:18106 name: deacetylipecoside alt_id: CHEBI:23565 alt_id: CHEBI:14101 alt_id: CHEBI:4337 def: "An isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre." [] synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetylipecoside" EXACT [KEGG COMPOUND:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07307 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 relationship: is_conjugate_base_of CHEBI:58379 [Term] id: CHEBI:17286 name: deacetylisoipecoside alt_id: CHEBI:23566 alt_id: CHEBI:14102 alt_id: CHEBI:4338 def: "Isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen." [] synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetylisoipecoside" EXACT [KEGG COMPOUND:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTAVTRZTGFLKSC-ONGZBVEHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5787005 "Beilstein Registry Number" xref: KEGG COMPOUND:C07304 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 relationship: is_conjugate_base_of CHEBI:58091 [Term] id: CHEBI:2535 name: alangicine def: "An isoquinoline alkaloid that has formula C28H36N2O5." [] synonym: "(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangicine" EXACT [KEGG COMPOUND:] synonym: "C28H36N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVJBPTBCDSPZDC-CEXJFXJFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09327 "KEGG COMPOUND" xref: KEGG COMPOUND:16531-04-7 "CAS Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:2536 name: alangimarckine def: "An isoquinoline alkaloid that has formula C29H37N3O3." [] synonym: "(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangimarckine" EXACT [KEGG COMPOUND:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZIKDLPHKDIUHH-PCYHDRSOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09328 "KEGG COMPOUND" xref: KEGG COMPOUND:13849-53-1 "CAS Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:3092 name: bicuculline def: "Bicuculline is a light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species." [] synonym: "(6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bicucullin" RELATED [ChemIDplus:] synonym: "Bicculine" RELATED [ChemIDplus:] synonym: "d-Bicuculline" RELATED [ChemIDplus:] synonym: "Bicuculline" EXACT [KEGG COMPOUND:] synonym: "C20H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09364 "KEGG COMPOUND" xref: KEGG COMPOUND:485-49-4 "CAS Registry Number" xref: Beilstein:98786 "Beilstein Registry Number" xref: ChEMBL:114888 "ChEMBL COMPOUND" xref: ChemIDplus:485-49-4 "CAS Registry Number" is_a: CHEBI:24921 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:35337 relationship: has_role CHEBI:38999 relationship: has_role CHEBI:51374 relationship: has_role CHEBI:50911 [Term] id: CHEBI:31503 name: dioncopeltine A alt_id: CHEBI:471487 def: "The biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum." [] synonym: "Dioncopeltine A" EXACT [KEGG COMPOUND:] synonym: "Triphyopeltine" RELATED [KEGG COMPOUND:] synonym: "(1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "dioncopeltine A" EXACT [ChEMBL:] synonym: "C23H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSUAGVTKAZDJV-CHWSQXEVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12339 "KEGG COMPOUND" xref: ChemIDplus:60158-81-8 "CAS Registry Number" xref: Beilstein:8239526 "Beilstein Registry Number" xref: Beilstein:4357813 "Beilstein Registry Number" xref: Beilstein:4357812 "Beilstein Registry Number" xref: Beilstein:6824459 "Beilstein Registry Number" xref: ChEMBL:17088484 "PubMed citation" is_a: CHEBI:24921 relationship: has_role CHEBI:38068 [Term] id: CHEBI:24923 name: isoquinolinol synonym: "isoquinolinols" RELATED [ChEBI:] is_a: CHEBI:24922 [Term] id: CHEBI:31039 name: 1,3-dimethylisoquinoline-6,8-diol def: "Isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups." [] synonym: "1,3-dimethylisoquinoline-6,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-dihydroxy-1,3-dimethylisoquinoline" RELATED [ChEBI:] synonym: "1,3-Dimethyl-6,8-isoquinolinediol" RELATED [KEGG COMPOUND:] synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2cc(O)cc(O)c2c(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCOBHKSUZDTLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12345 "KEGG COMPOUND" xref: Beilstein:1454129 "Beilstein Registry Number" is_a: CHEBI:24923 [Term] id: CHEBI:64044 name: isoquinoline-1,5-diol def: "An isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups." [] synonym: "5-hydroxy-1(2H)-isoquinolinone" RELATED [ChemIDplus:] synonym: "isoquinoline-1,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-dihydroxyisoquinoline" RELATED [ChemIDplus:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2c(O)nccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LFUJIPVWTMGYDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5154-02-9 "CAS Registry Number" xref: Reaxys:128854 "Reaxys Registry Number" xref: ChemIDplus:5154-02-9 "CAS Registry Number" xref: ChEMBL:306035 "ChEMBL COMPOUND" is_a: CHEBI:24923 relationship: has_role CHEBI:62913 [Term] id: CHEBI:26901 name: benzyltetrahydroisoquinoline is_a: CHEBI:24922 [Term] id: CHEBI:16804 name: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:18716 alt_id: CHEBI:11019 alt_id: CHEBI:364 alt_id: CHEBI:363 def: "A benzyltetrahydroisoquinoline that has formula C16H17N." [] synonym: "1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "1BnTIQ" RELATED [ChemIDplus:] synonym: "(R,S)-Tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:] synonym: "C16H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1Cc2ccccc2C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19716-56-4 "CAS Registry Number" xref: ChEMBL:126905 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05201 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57902 is_a: CHEBI:26901 [Term] id: CHEBI:15979 name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:12604 alt_id: CHEBI:7304 alt_id: CHEBI:7305 alt_id: CHEBI:21748 def: "A benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent." [] synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCc2ccccc2C1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:84966 "Beilstein Registry Number" xref: KEGG COMPOUND:C05314 "KEGG COMPOUND" xref: Beilstein:178433 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:57598 is_a: CHEBI:26901 [Term] id: CHEBI:48351 name: (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." [] synonym: "(1R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@H]1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8038100 "Beilstein Registry Number" is_a: CHEBI:15979 relationship: is_enantiomer_of CHEBI:48352 [Term] id: CHEBI:48352 name: (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." [] synonym: "(1S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@@H]1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8038099 "Beilstein Registry Number" is_a: CHEBI:15979 relationship: is_enantiomer_of CHEBI:48351 [Term] id: CHEBI:39484 name: (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide def: "An isoquinoline that has formula C20H22FN3O2." [] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [ChEBI:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" RELATED [PDBeChem:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [PDBeChem:] synonym: "C20H22FN3O2" RELATED FORMULA [PDBeChem:] synonym: "N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVYDSSAPNIURZ-AEFFLSMTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:442476 "ChEMBL COMPOUND" xref: PDBeChem:008 "PDBeChem" is_a: CHEBI:24922 [Term] id: CHEBI:40634 name: (1R)-1-\{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl\}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:48276 is_a: CHEBI:24922 [Term] id: CHEBI:41928 name: 3,4-dihydro-5-methylisoquinolinone alt_id: CHEBI:33072 alt_id: CHEBI:41924 def: "An isoquinoline that has formula C10H11NO." [] synonym: "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" RELATED [ChEBI:] synonym: "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" RELATED [PDBeChem:] synonym: "C10H11NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2C(=O)NCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLZPXDJYADIEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:305171 "ChEMBL COMPOUND" xref: Beilstein:8200799 "Beilstein Registry Number" xref: PDBeChem:DHQ "PDBeChem" is_a: CHEBI:24922 [Term] id: CHEBI:8713 name: quinapril def: "An isoquinoline that has formula C25H30N2O5." [] synonym: "quinapril" RELATED INN [ChemIDplus:] synonym: "Quinaprilum" RELATED [ChemIDplus:] synonym: "Quinapril" EXACT [KEGG COMPOUND:] synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSDRRTOADPPCHY-HSQYWUDLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:85441-61-8 "CAS Registry Number" xref: ChEMBL:554141 "ChEMBL COMPOUND" xref: KEGG DRUG:D03752 "KEGG DRUG" xref: KEGG COMPOUND:C07398 "KEGG COMPOUND" xref: DrugBank:DB00881 "DrugBank" xref: ChemIDplus:85441-61-8 "CAS Registry Number" xref: Wikipedia:Quinapril "Wikipedia" relationship: has_role CHEBI:35457 is_a: CHEBI:24922 [Term] id: CHEBI:34665 name: debrisoquin def: "An isoquinoline that has formula C10H13N3." [] synonym: "3,4-dihydroisoquinoline-2(1H)-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "debrisoquine" RELATED INN [ChEBI:] synonym: "debrisoquinum" RELATED INN [ChEBI:] synonym: "Debrisochinum" RELATED [ChemIDplus:] synonym: "debrisoquina" RELATED INN [ChEBI:] synonym: "Debrisoquin" EXACT [KEGG COMPOUND:] synonym: "debrisoquine" RELATED INN [ChEBI:] synonym: "Isocaramidine" RELATED [DrugBank:] synonym: "C10H13N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1427619 "Beilstein Registry Number" xref: Patent:BE629007 "Patent" xref: DrugBank:DB04840 "DrugBank" xref: KEGG COMPOUND:C13650 "KEGG COMPOUND" xref: ChEMBL:382577 "ChEMBL COMPOUND" xref: Patent:US3157573 "Patent" xref: ChemIDplus:1131-64-2 "CAS Registry Number" is_a: CHEBI:24922 is_a: CHEBI:35359 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:37962 [Term] id: CHEBI:116225 name: nomifensine def: "An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively." [] synonym: "Nomifensin" RELATED [NIST Chemistry WebBook:] synonym: "D,L-nomifensine" RELATED [ChEBI:] synonym: "Nomiphensine" RELATED [NIST Chemistry WebBook:] synonym: "Nomifenison" RELATED [NIST Chemistry WebBook:] synonym: "R/S-nomifensine" RELATED [ChEBI:] synonym: "nomifensine" RELATED INN [ChemIDplus:] synonym: "(+-)-Nomifensine" RELATED [ChemIDplus:] synonym: "nomifensinum" RELATED INN [ChemIDplus:] synonym: "2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine" RELATED [ChEBI:] synonym: "nomifensina" RELATED INN [ChemIDplus:] synonym: "Nomifensine" EXACT [NIST Chemistry WebBook:] synonym: "(+-)-Nomifensin" RELATED [ChemIDplus:] synonym: "8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChemIDplus:] synonym: "2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1CC(c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1502708 "PubMed citation" xref: ChemIDplus:24526-64-5 "CAS Registry Number" xref: DrugBank:DB04821 "DrugBank" xref: NIST Chemistry WebBook:24526-64-5 "CAS Registry Number" xref: Beilstein:484561 "Beilstein Registry Number" is_a: CHEBI:24922 [Term] id: CHEBI:180847 name: (S)-nomifensine def: "The S enantiomer of nomifensine." [] synonym: "(S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" RELATED [ChEMBL:] synonym: "nomifensine (S)" RELATED [ChEBI:] synonym: "(-)-Nomiphensine" RELATED [ChemIDplus:] synonym: "(4S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChEBI:] synonym: "(-)-Nomifensine" RELATED [ChemIDplus:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1502708 "PubMed citation" xref: ChemIDplus:89664-18-6 "CAS Registry Number" xref: Beilstein:3593188 "Beilstein Registry Number" is_a: CHEBI:116225 relationship: is_enantiomer_of CHEBI:521391 [Term] id: CHEBI:521391 name: (R)-nomifensine def: "The R enantiomer of nomifensine." [] synonym: "(R)-1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChemIDplus:] synonym: "(4R)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Nomiphensine" RELATED [ChemIDplus:] synonym: "(+)-Nomifensine" RELATED [ChemIDplus:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1C[C@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89664-20-0 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: Beilstein:3593187 "Beilstein Registry Number" is_a: CHEBI:116225 relationship: is_enantiomer_of CHEBI:180847 [Term] id: CHEBI:55371 name: isoquinolinone def: "An isoquinoline containing one or more oxo groups." [] synonym: "isoquinolinones" RELATED [ChEBI:] is_a: CHEBI:24922 [Term] id: CHEBI:18350 name: isoquinolin-1(2H)-one alt_id: CHEBI:14478 alt_id: CHEBI:18848 alt_id: CHEBI:471 def: "An isoquinoline that has formula C9H7NO." [] synonym: "isoquinolin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1(2H)-isoquinolinone" RELATED [ChEBI:] synonym: "1(2H)-Isoquinolinone" RELATED [KEGG COMPOUND:] synonym: "Isoquinolin-1(2H)-one" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]ccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=VDBNYAPERZTOOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:306146 "ChEMBL COMPOUND" xref: KEGG COMPOUND:491-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C06324 "KEGG COMPOUND" is_a: CHEBI:24922 [Term] id: CHEBI:160129 name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:47680 def: "A 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions." [] synonym: "7,8-dichloro-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9Cl2N" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2CCNCc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPUBEDBBOGGIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61563-24-4 "CAS Registry Number" xref: Beilstein:1567923 "Beilstein Registry Number" xref: PDBeChem:SKA "PDBeChem" is_a: CHEBI:24922 is_a: CHEBI:36683 [Term] id: CHEBI:59021 name: 7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position." [] synonym: "7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11Cl2N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccc(Cl)c(Cl)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKQGPXVHWWVFPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24922 is_a: CHEBI:36683 [Term] id: CHEBI:26373 name: pteridines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:33833 [Term] id: CHEBI:23792 name: dihydroxypteridine synonym: "dihydroxypteridines" RELATED [ChEBI:] is_a: CHEBI:26373 [Term] id: CHEBI:16489 name: lumazine alt_id: CHEBI:916 alt_id: CHEBI:11444 alt_id: CHEBI:19358 def: "A dihydroxypteridine that has formula C6H4N4O2." [] synonym: "pteridine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H,3H-pteridine-2,4-dione" RELATED [IUBMB:] synonym: "2,4-Dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "Lumazine" EXACT [KEGG COMPOUND:] synonym: "C6H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=UYEUUXMDVNYCAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03212 "KEGG COMPOUND" xref: KEGG COMPOUND:487-21-8 "CAS Registry Number" is_a: CHEBI:23792 [Term] id: CHEBI:27581 name: 7-hydroxy-6-methyl-8-D-ribityllumazine alt_id: CHEBI:2265 alt_id: CHEBI:20790 def: "A D-ribityl derivative of lumazine." [] synonym: "1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-6-methyl-8-ribityl lumazine" RELATED [KEGG COMPOUND:] synonym: "C12H18N4O7" RELATED FORMULA [ChEBI:] synonym: "C12H16N4O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(O)nc(O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,13,17-20,22H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYGDOCVXLOFAEN-BBVRLYRLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05995 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16489 is_a: CHEBI:26373 [Term] id: CHEBI:60900 name: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine def: "A D-ribityl derivative of pteridine that is a potent inhibitor of riboflavin synthetase." [] synonym: "Photolumazine C" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N4O7" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCYVUUAIJUUUPI-BBVRLYRLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:52634 "Reaxys Registry Number" xref: ChemIDplus:17879-89-9 "CAS Registry Number" is_a: CHEBI:26373 relationship: has_functional_parent CHEBI:16489 relationship: has_role CHEBI:60901 relationship: is_conjugate_acid_of CHEBI:60501 [Term] id: CHEBI:20772 name: dihydroxypterin synonym: "dihydroxypterins" RELATED [ChEBI:] is_a: CHEBI:23792 is_a: CHEBI:26375 [Term] id: CHEBI:28174 name: 6-(1,2,3-trihydroxypropyl)-7,8-dihydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:19459 alt_id: CHEBI:1005 is_a: CHEBI:25500 is_a: CHEBI:30436 is_a: CHEBI:20772 [Term] id: CHEBI:16713 name: 2-aminopteridine-4,7-diol alt_id: CHEBI:1000 alt_id: CHEBI:19453 alt_id: CHEBI:11508 def: "A dihydroxypteridine that has formula C6H5N5O2." [] synonym: "2-aminopteridine-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoxanthopterin" RELATED [KEGG COMPOUND:] synonym: "2-Amino-4,7-dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "C6H5N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2ncc(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:572810 "ChEMBL COMPOUND" xref: KEGG COMPOUND:529-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C03975 "KEGG COMPOUND" is_a: CHEBI:23792 [Term] id: CHEBI:26375 name: pterins is_a: CHEBI:26373 [Term] id: CHEBI:26374 name: pterin synonym: "pterin" EXACT [ChemIDplus:] synonym: "pteridoxamine" RELATED [ChemIDplus:] synonym: "4-oxopterin" RELATED [ChemIDplus:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] xref: ChEBI:C00715 "KEGG COMPOUND" xref: ChemIDplus:2236-60-4 "CAS Registry Number" is_a: CHEBI:26375 [Term] id: CHEBI:18265 name: 2-aminopteridin-4-ol alt_id: CHEBI:11513 def: "A pterin that has formula C6H5N5O." [] synonym: "2-aminopteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:910525 "Beilstein Registry Number" xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: ChEMBL:114967 "ChEMBL COMPOUND" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:44992 relationship: is_tautomer_of CHEBI:37105 [Term] id: CHEBI:44992 name: 2-aminopteridin-4(3H)-one alt_id: CHEBI:44990 alt_id: CHEBI:8627 def: "A pterin that has formula C6H5N5O." [] synonym: "PTERINE" RELATED [PDBeChem:] synonym: "2-amino-4(3H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-Amino-4-oxopteridine" RELATED [KEGG COMPOUND:] synonym: "Pterin" RELATED [KEGG COMPOUND:] synonym: "2-aminopteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2nccnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PE0 "PDBeChem" xref: KEGG COMPOUND:C00715 "KEGG COMPOUND" xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: Beilstein:150294 "Beilstein Registry Number" xref: KEGG COMPOUND:2236-60-4 "CAS Registry Number" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:18265 relationship: is_tautomer_of CHEBI:37105 [Term] id: CHEBI:37105 name: 2-aminopteridin-4(1H)-one def: "A pterin that has formula C6H5N5O." [] synonym: "2-aminopteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4(1H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-amino-1H-pteridin-4-one" RELATED [ChemIDplus:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)c2nccnc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: Beilstein:976851 "Beilstein Registry Number" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:44992 relationship: is_tautomer_of CHEBI:18265 [Term] id: CHEBI:37445 name: folate alt_id: CHEBI:24074 alt_id: CHEBI:24076 def: "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "folates" RELATED [ChEBI:] synonym: "folates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26375 [Term] id: CHEBI:23743 name: dihydrofolate def: "A group of heterocyclic compounds based on the 7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "dihydrofolates" RELATED [ChEBI:] is_a: CHEBI:37445 [Term] id: CHEBI:15634 name: 10-formyldihydrofolic acid alt_id: CHEBI:697 alt_id: CHEBI:11303 alt_id: CHEBI:19107 def: "The 10-formyl derivative of dihydrofolic acid." [] synonym: "N-(10-formyl-7,8-dihydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "10-formyl-7,8-dihydrofolate" RELATED [ChEBI:] synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Formyldihydrofolate" RELATED [KEGG COMPOUND:] synonym: "10-formyldihydrofolic acid" EXACT [UniProt:] synonym: "C20H21N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQDXABPXWSTK-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:70909 "Beilstein Registry Number" xref: KEGG COMPOUND:C03204 "KEGG COMPOUND" xref: ChemIDplus:28459-40-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57452 is_a: CHEBI:23743 [Term] id: CHEBI:15633 name: dihydrofolic acid alt_id: CHEBI:42000 alt_id: CHEBI:14150 alt_id: CHEBI:4564 alt_id: CHEBI:12245 alt_id: CHEBI:20768 def: "A folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis." [] synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(7,8-dihydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "Dihydrofolic acid" EXACT [KEGG COMPOUND:] synonym: "7,8-Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "C19H21N7O6" RELATED FORMULA [ChEBI:] synonym: "C19H21N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:175155 "ChEMBL COMPOUND" xref: KEGG COMPOUND:4033-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C00415 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57451 is_a: CHEBI:23743 [Term] id: CHEBI:26907 name: tetrahydrofolate def: "A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "tetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:37445 [Term] id: CHEBI:20506 name: 5,6,7,8-tetrahydrofolic acid def: "A tetrahydrofolate that has formula C19H23N7O6." [] synonym: "5,6,7,8-tetrahydrofolic acid" EXACT [ChemIDplus:] synonym: "tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "tetrahydrofolate" RELATED [ChEBI:] synonym: "THF" RELATED [ChEBI:] synonym: "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00101 "KEGG COMPOUND" xref: Beilstein:101189 "Beilstein Registry Number" xref: ChemIDplus:135-16-0 "CAS Registry Number" is_a: CHEBI:26907 [Term] id: CHEBI:15635 name: (6S)-5,6,7,8-tetrahydrofolic acid alt_id: CHEBI:18606 alt_id: CHEBI:12075 alt_id: CHEBI:10931 alt_id: CHEBI:9482 alt_id: CHEBI:46069 alt_id: CHEBI:15220 def: "A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions." [] synonym: "N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "(6S)-H4folate" RELATED [JCBN:] synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-5,6,7,8-tetrahydropteroylglutamate" RELATED [ChEBI:] synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-tetrahydrofolate" RELATED [ChEBI:] synonym: "Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "(6S)-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "(6S)-Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "(6S)-THFA" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "THF" RELATED [KEGG COMPOUND:] synonym: "(6S)-5,6,7,8-TETRAHYDROFOLATE" RELATED [PDBeChem:] synonym: "C19H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:135-16-0 "CAS Registry Number" xref: Beilstein:101190 "Beilstein Registry Number" xref: KEGG COMPOUND:C00101 "KEGG COMPOUND" xref: KEGG COMPOUND:135-16-0 "CAS Registry Number" xref: PDBeChem:THG "PDBeChem" relationship: is_conjugate_acid_of CHEBI:57453 is_a: CHEBI:20506 [Term] id: CHEBI:25345 name: methyltetrahydrofolate def: "A group of heterocyclic compounds based on the N-methylated 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "methyltetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:20612 name: 5-methyltetrahydrofolate def: "A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "5-methyltetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:25345 [Term] id: CHEBI:25297 name: methylenetetrahydrofolate synonym: "methylenetetrahydrofolate" EXACT [ChEBI:] synonym: "methylenetetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:12071 name: 5,10-methylenetetrahydrofolate(2-) def: "A methylenetetrahydrofolate that has formula C20H21N7O6." [] synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-ABLWVSNPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:20502 is_a: CHEBI:25297 [Term] id: CHEBI:15636 name: (6R)-5,10-methylenetetrahydrofolate(2-) alt_id: CHEBI:10925 alt_id: CHEBI:18602 def: "A 5,10-methylenetetrahydrofolate(2-) that has formula C20H21N7O6." [] synonym: "(6R)-5,10-CH2-H4folate" RELATED [JCBN:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "(6R)-5,10-methylenetetrahydrofolate" RELATED [UniProt:] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-OLZOCXBDSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5468618 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:1989 is_a: CHEBI:12071 [Term] id: CHEBI:60473 name: 5,10-methylenetetrahydrofolate polyglutamate macromolecule def: "An ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one." [] synonym: "5,10-methylenetetrahydrofolate polyglutamate" RELATED [ChEBI:] synonym: "C30H34N9O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:53368 relationship: has_functional_parent CHEBI:15636 [Term] id: CHEBI:61443 name: 5,10-methylenetetrahydrofolate polyglutamate polymer def: "An ionic polymer, composed of 5,10-methylenetetrahydrofolate polyglutamate macromolecules." [] synonym: "5,10-methylenetetrahydrofolate polyglutamate" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:60473 [Term] id: CHEBI:24099 name: formyltetrahydrofolic acid synonym: "C20H23N7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:15640 name: 5-formyltetrahydrofolic acid alt_id: CHEBI:12127 alt_id: CHEBI:2057 alt_id: CHEBI:18607 def: "A formyltetrahydrofolic acid in which the formyl group is located at position 5." [] synonym: "Acide folinique" RELATED [ChemIDplus:] synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "10-Formyl-7,8-dihydrofolic acid" RELATED [ChemIDplus:] synonym: "N5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Leucovorinum" RELATED [ChemIDplus:] synonym: "N5-Formyltetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate" RELATED [ChEBI:] synonym: "Leucovorin" RELATED [KEGG COMPOUND:] synonym: "5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid" RELATED [ChemIDplus:] synonym: "5-formyltetrahydrofolic acid" EXACT [UniProt:] synonym: "Folinic acid" RELATED [KEGG COMPOUND:] synonym: "5-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "folinate" RELATED [ChEBI:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIAGPKUTFNRDU-ABLWVSNPSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Folinic_acid "Wikipedia" xref: ChemIDplus:58-05-9 "CAS Registry Number" xref: ChEMBL:610462 "ChEMBL COMPOUND" xref: KEGG COMPOUND:58-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C03479 "KEGG COMPOUND" is_a: CHEBI:24099 [Term] id: CHEBI:63606 name: (6S)-5-formyltetrahydrofolic acid def: "The pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid." [] synonym: "Levofolene" RELATED [ChemIDplus:] synonym: "(6S)-Folinic acid" RELATED [ChemIDplus:] synonym: "Citrovorum factor" RELATED [ChemIDplus:] synonym: "L-Folinic acid" RELATED [ChemIDplus:] synonym: "(6S)-Leucovorin" RELATED [ChemIDplus:] synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Levofolinic acid" RELATED [ChemIDplus:] synonym: "(S)-Leucovorin" RELATED [ChemIDplus:] synonym: "(6S)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "levoleucovorin" RELATED [ChEBI:] synonym: "C20H23N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22055112 "PubMed citation" xref: CiteXplore:11135086 "PubMed citation" xref: CiteXplore:21907007 "PubMed citation" xref: Reaxys:101690 "Reaxys Registry Number" xref: ChemIDplus:68538-85-2 "CAS Registry Number" xref: CiteXplore:18343754 "PubMed citation" xref: CiteXplore:20399639 "PubMed citation" xref: CiteXplore:19712610 "PubMed citation" xref: CiteXplore:8404828 "PubMed citation" xref: CiteXplore:11748463 "PubMed citation" xref: CiteXplore:7777248 "PubMed citation" xref: CiteXplore:21239357 "PubMed citation" xref: CiteXplore:20204366 "PubMed citation" xref: CiteXplore:18593999 "PubMed citation" xref: CiteXplore:12427152 "PubMed citation" relationship: is_conjugate_acid_of CHEBI:57457 is_a: CHEBI:15640 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:25212 [Term] id: CHEBI:15637 name: 10-formyltetrahydrofolic acid alt_id: CHEBI:11304 alt_id: CHEBI:19108 alt_id: CHEBI:698 alt_id: CHEBI:19109 def: "A form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis." [] synonym: "10-formyltetrahydropteroylglutamic acid" RELATED [ChemIDplus:] synonym: "(6S)-10-HCO-H4folate" RELATED [JCBN:] synonym: "N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-FTHF" RELATED [ChemIDplus:] synonym: "10-formyltetrahydrofolic acid" EXACT [UniProt:] synonym: "10-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "10-Formyl-THF" RELATED [KEGG COMPOUND:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUFGTPPARQZWDO-YPMHNXCESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:101559 "Beilstein Registry Number" xref: ChemIDplus:2800-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C00234 "KEGG COMPOUND" is_a: CHEBI:24099 relationship: is_conjugate_acid_of CHEBI:57454 [Term] id: CHEBI:28010 name: 10-formyltetrahydrofolyl polyglutamate macromolecule alt_id: CHEBI:700 alt_id: CHEBI:19112 def: "A macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one." [] synonym: "10-formyltetrahydrofolyl polyglutamate" RELATED [ChEBI:] synonym: "10-Formyltetrahydrofolylpolyglutamate" RELATED [KEGG COMPOUND:] synonym: "10-Formyl-THF-polyglutamate" RELATED [KEGG COMPOUND:] synonym: "C25H30N8O10(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/t15-,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEASZQUTJQWRPJ-BVBHFADKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05929 "KEGG COMPOUND" is_a: CHEBI:33839 relationship: has_functional_parent CHEBI:15637 [Term] id: CHEBI:63570 name: 10-formyltetrahydrofolyl polyglutamate polymer def: "A polymer composed of 10-formyltetrahydrofolyl polyglutamate macromolecules." [] synonym: "10-formyltetrahydrofolyl polyglutamate" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:28010 [Term] id: CHEBI:24085 name: formimidoyltetrahydrofolic acid synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:15639 name: 5-formimidoyltetrahydrofolic acid alt_id: CHEBI:12126 alt_id: CHEBI:2056 alt_id: CHEBI:18603 def: "The 5-formimidoyl derivative of tetrahydrofolic acid." [] synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "5-Formimidoyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5-Formiminotetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "(6R)-5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:] synonym: "C20H24N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCWUVLPMLLBDCU-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00664 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57456 is_a: CHEBI:24085 [Term] id: CHEBI:15641 name: 5-methyltetrahydrofolic acid alt_id: CHEBI:2097 alt_id: CHEBI:12146 def: "A tetrahydrofolate that has formula C20H25N7O6." [] synonym: "[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "5-Methyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "C20H25N7O6" RELATED FORMULA [ChEBI:] synonym: "C20H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793924 "ChEMBL COMPOUND" xref: KEGG COMPOUND:134-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C00440 "KEGG COMPOUND" is_a: CHEBI:26907 relationship: is_conjugate_acid_of CHEBI:18608 [Term] id: CHEBI:63907 name: 5-methyltetrahydrofolyl polyglutamate macromolecule synonym: "InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33839 relationship: has_functional_parent CHEBI:15641 [Term] id: CHEBI:63909 name: 5-methyltetrahydrofolyl polyglutamate polymer def: "A polymer composed of 5-methyltetrahydrofolyl polyglutamate macromolecules." [] synonym: "5-methyltetrahydrofolyl polyglutamate" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:63907 [Term] id: CHEBI:30436 name: tetrahydropterin alt_id: CHEBI:26918 alt_id: CHEBI:13613 synonym: "tetrahydropterins" RELATED [ChEBI:] synonym: "tetrahydropteridines" RELATED [ChEBI:] synonym: "a 5,6,7,8-tetrahydropteridine" RELATED [UniProt:] is_a: CHEBI:26375 [Term] id: CHEBI:28155 name: 6-(erythro-1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:1004 alt_id: CHEBI:19458 is_a: CHEBI:30436 is_a: CHEBI:25500 [Term] id: CHEBI:17804 name: 6-pyruvoyl-5,6,7,8-tetrahydropterin alt_id: CHEBI:12236 alt_id: CHEBI:20757 alt_id: CHEBI:12234 alt_id: CHEBI:12235 alt_id: CHEBI:2235 def: "A tetrahydropterin that has formula C9H11N5O3." [] synonym: "1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dyspropterin" RELATED [ChEBI:] synonym: "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [ChEBI:] synonym: "6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "6-Pyruvoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "6-Pyruvoyltetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89687-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C03684 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:15642 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin alt_id: CHEBI:10926 alt_id: CHEBI:254 alt_id: CHEBI:18604 def: "A tetrahydropterin that has formula C9H14N4O3." [] synonym: "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [KEGG COMPOUND:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [ChEBI:] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2(O)N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJKIEFUPAPPGBC-PUSRYMNGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06486 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:15372 name: 5,6,7,8-tetrahydrobiopterin alt_id: CHEBI:12074 alt_id: CHEBI:26902 alt_id: CHEBI:9480 alt_id: CHEBI:15219 alt_id: CHEBI:43063 def: "A biopterin that has formula C9H15N5O3." [] synonym: "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-tetrahydrobiopterin" EXACT [UniProt:] synonym: "BH4" RELATED [ChemIDplus:] synonym: "BH4" RELATED [ChEBI:] synonym: "5,6,7,8-Tetrahydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-TETRAHYDROBIOPTERIN" EXACT [PDBeChem:] synonym: "C9H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:544742 "Beilstein Registry Number" xref: DrugBank:DB00360 "DrugBank" xref: ChEMBL:331300 "ChEMBL COMPOUND" xref: ChemIDplus:17528-72-2 "CAS Registry Number" xref: KEGG COMPOUND:17528-72-2 "CAS Registry Number" xref: KEGG COMPOUND:C00272 "KEGG COMPOUND" xref: PDBeChem:H4B "PDBeChem" is_a: CHEBI:30436 is_a: CHEBI:22881 relationship: has_role CHEBI:26348 relationship: has_role CHEBI:23354 [Term] id: CHEBI:15374 name: 4a-hydroxytetrahydrobiopterin alt_id: CHEBI:10740 alt_id: CHEBI:12053 def: "A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position." [] synonym: "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJKIEFUPAPPGBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70110-58-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15372 is_a: CHEBI:30436 [Term] id: CHEBI:52447 name: tetrahydrodictyopterin def: "A 5,6,7,8-tetrahydrobiopterin that has formula C9H15N5O3." [] synonym: "DH4" RELATED [SUBMITTER:] synonym: "D-threo-tetrahydrobiopterin" RELATED [SUBMITTER:] synonym: "2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-UNEIAVTISA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:26348 is_a: CHEBI:15372 [Term] id: CHEBI:59560 name: sapropterin alt_id: CHEBI:64242 def: "A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer)." [] synonym: "sapropterin" RELATED INN [ChemIDplus:] synonym: "6R-L-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:] synonym: "sapropterina" RELATED INN [ChemIDplus:] synonym: "(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone" RELATED [ChemIDplus:] synonym: "(6R)-L-erythro-tetrahydrobiopterin" RELATED [ChEBI:] synonym: "6R-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:] synonym: "L-erythro-tetrahydrobiopterin" RELATED [UniProt:] synonym: "sapropterinum" RELATED INN [ChemIDplus:] synonym: "tetrahydrobiopterin" RELATED [DrugBank:] synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "R-THBP" RELATED [ChEBI:] synonym: "6R-BH4" RELATED [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4699705 "Beilstein Registry Number" xref: HMDB:HMDB00787 "HMDB" xref: Wikipedia:Sapropterin "Wikipedia" xref: ChEMBL:775725 "ChEMBL COMPOUND" xref: DrugBank:DB00360 "DrugBank" xref: Patent:US4713454 "Patent" xref: CiteXplore:4004257 "PubMed citation" xref: ChemIDplus:27070-47-9 "CAS Registry Number" xref: Patent:EP191335 "Patent" xref: KEGG DRUG:D08505 "KEGG DRUG" xref: CiteXplore:1297822 "PubMed citation" xref: SUBMITTER:10333495 "PubMed citation" xref: SUBMITTER:16510994 "PubMed citation" is_a: CHEBI:30436 relationship: has_role CHEBI:23354 relationship: has_role CHEBI:33295 is_a: CHEBI:15372 [Term] id: CHEBI:64241 name: (6R)-L-threo-tetrahydrobiopterin def: "A 5,6,7,8-tetrahydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration." [] synonym: "L-threo-5,6,7,8-tetrahydrobiopterin" RELATED [ChEBI:] synonym: "(6R)-L-threo-5,6,7,8-tetrahydrobiopterin" RELATED [ChEBI:] synonym: "(6R)-2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-tetrahydrobiopterin" RELATED [ChEBI:] synonym: "L-threo-tetrahydrobiopterin" RELATED [UniProt:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-MRKVFDINSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18542834 "PubMed citation" xref: SUBMITTER:10333495 "PubMed citation" xref: SUBMITTER:16510994 "PubMed citation" xref: CiteXplore:15621425 "PubMed citation" xref: CiteXplore:16308317 "PubMed citation" is_a: CHEBI:15372 [Term] id: CHEBI:64491 name: L-erythro-5,6,7,8-tetrahydrobiopterin def: "5,6,7,8-Tetrahydrobiopterin in which the 1,2-dihydroxypropyl side-chain has L-erythro-configuration." [] synonym: "L-erythro-5,6,7,8-tetrahydrobiopterin" EXACT [UniProt:] synonym: "L-erythro-tetrahydrobiopterin" RELATED [SUBMITTER:] synonym: "2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-BYAPIUGTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:627558 "PubMed citation" xref: CiteXplore:7141403 "PubMed citation" xref: Reaxys:6277924 "Reaxys Registry Number" xref: CiteXplore:7357009 "PubMed citation" xref: CiteXplore:6141794 "PubMed citation" xref: CiteXplore:21871890 "PubMed citation" xref: CiteXplore:7076129 "PubMed citation" is_a: CHEBI:15372 [Term] id: CHEBI:17248 name: 6-lactoyl-5,6,7,8-tetrahydropterin alt_id: CHEBI:12222 alt_id: CHEBI:2207 alt_id: CHEBI:20738 def: "A tetrahydropterin that has formula C9H13N5O3." [] synonym: "2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Lactoyltetrahydropterin" RELATED [ChemIDplus:] synonym: "6-1'-Oxo-2'-hydroxypropyl tetrahydropterin" RELATED [ChemIDplus:] synonym: "2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "6-Lactoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=HKCYZTKHPLJZDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33405-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C04244 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:16095 name: sepiapterin alt_id: CHEBI:9113 alt_id: CHEBI:26647 alt_id: CHEBI:15080 def: "A pterin that has formula C9H11N5O3." [] synonym: "1-(2-amino-7,8-dihydro-4-hydroxypteridine-6-yl)-2-hydroxypropan-1-one" RELATED [IUBMB:] synonym: "2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sepiapterin" EXACT [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVOXUSPXFPWBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:17094-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C00835 "KEGG COMPOUND" is_a: CHEBI:26375 [Term] id: CHEBI:40856 name: 2-amino-6-\{[(4-carboxyphenyl)amino]methyl\}-4-hydroxypteridin-1-ium alt_id: CHEBI:40849 alt_id: CHEBI:37053 def: "A pterin that has formula C14H13N6O3." [] synonym: "2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM" RELATED [PDBeChem:] synonym: "PTERIC ACID" RELATED [PDBeChem:] synonym: "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: PDBeChem:APT "PDBeChem" relationship: is_conjugate_acid_of CHEBI:27623 is_a: CHEBI:26375 [Term] id: CHEBI:25500 name: neopterins is_a: CHEBI:26375 [Term] id: CHEBI:17001 name: 7,8-dihydroneopterin alt_id: CHEBI:1001 alt_id: CHEBI:11510 alt_id: CHEBI:30567 alt_id: CHEBI:19454 alt_id: CHEBI:44427 def: "A neopterin that has formula C9H13N5O4." [] synonym: "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "Dihydroneopterin" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydroneopterin" EXACT [ChemIDplus:] synonym: "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" RELATED [PDBeChem:] synonym: "C9H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQIFAMYNGGOTFB-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2291612 "Beilstein Registry Number" xref: Beilstein:7096689 "Beilstein Registry Number" xref: KEGG COMPOUND:C04874 "KEGG COMPOUND" xref: ChemIDplus:1218-98-0 "CAS Registry Number" xref: Beilstein:8572370 "Beilstein Registry Number" xref: PDBeChem:NPR "PDBeChem" is_a: CHEBI:38797 is_a: CHEBI:25500 [Term] id: CHEBI:28670 name: neopterin alt_id: CHEBI:25499 alt_id: CHEBI:7511 is_a: CHEBI:25500 [Term] id: CHEBI:49751 name: D-monapterin def: "A neopterin in which the 1,2,3-trihydroxypropyl side-chain is in 1S,2S configuration." [] synonym: "D-MONAPTERIN" EXACT [PDBeChem:] synonym: "2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMQYVXCPAOLZOK-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1782220 "PubMed citation" xref: CiteXplore:5800422 "PubMed citation" xref: PDBeChem:MPU "PDBeChem" xref: Reaxys:11201765 "Reaxys Registry Number" xref: CiteXplore:1524209 "PubMed citation" is_a: CHEBI:25500 [Term] id: CHEBI:38797 name: dihydropterin synonym: "dihydropterins" RELATED [ChEBI:] is_a: CHEBI:26375 [Term] id: CHEBI:17083 name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol alt_id: CHEBI:19456 alt_id: CHEBI:1003 alt_id: CHEBI:11511 def: "A dihydropterin that has formula C7H9N5O2." [] synonym: "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "C7H9N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2N=C(CO)CNc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQNNQTXUGLUEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01300 "KEGG COMPOUND" is_a: CHEBI:38797 [Term] id: CHEBI:15643 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin alt_id: CHEBI:18605 alt_id: CHEBI:255 alt_id: CHEBI:10927 def: "A dihydropterin that has formula C9H12N4O2." [] synonym: "(6R)-2-amino-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [ChEBI:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [KEGG COMPOUND:] synonym: "C9H12N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQJVZLJDXWFFX-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06487 "KEGG COMPOUND" is_a: CHEBI:38797 [Term] id: CHEBI:20680 name: 6,7-dihydrobiopterin def: "A biopterin that has formula C9H13N5O3." [] synonym: "Dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "q-dihydrobiopterin" RELATED [ChEBI:] synonym: "6,7-dihydrobiopterin" EXACT [ChEBI:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrobiopterin" RELATED [UniProt:] synonym: "6,7-Dihydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "Quinoid-dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "quinoid-dihydrobiopterin" RELATED [ChEBI:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQJVZLJDXWFFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00268 "KEGG COMPOUND" is_a: CHEBI:38797 is_a: CHEBI:22881 [Term] id: CHEBI:28370 name: 6-pyruvoyl-7,8-dihydropterin alt_id: CHEBI:1006 alt_id: CHEBI:19460 def: "A 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position." [] synonym: "1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-oxo-6-(1',2'-dioxopropyl)-7,8-dihydropteridine" RELATED [ChEBI:] synonym: "C9H9N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=WAIMTWRHMGIREN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38797 [Term] id: CHEBI:64277 name: 7,8-dihydrobiopterin def: "A dihydropterin that is biopterin dihydrogenated at positions 7 and 8." [] synonym: "2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydrobiopterin" EXACT [UniProt:] synonym: "quinonoid dihydro-(6H)-biopterin" RELATED [MetaCyc:] synonym: "C9H13N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMXZDUTFRTWPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD0-2050 "MetaCyc" xref: KEGG COMPOUND:C02953 "KEGG COMPOUND" is_a: CHEBI:22881 is_a: CHEBI:38797 [Term] id: CHEBI:15375 name: D-erythro-7,8-dihydrobiopterin alt_id: CHEBI:20767 alt_id: CHEBI:14144 alt_id: CHEBI:12244 alt_id: CHEBI:2250 alt_id: CHEBI:4555 def: "A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration." [] synonym: "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "C9H13N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMXZDUTFRTWPE-AWFVSMACSA-N" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:43029 is_a: CHEBI:64277 [Term] id: CHEBI:43029 name: L-erythro-7,8-dihydrobiopterin alt_id: CHEBI:43025 alt_id: CHEBI:43011 def: "A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form." [] synonym: "q-BH2" RELATED [ChemIDplus:] synonym: "L-erythro-7,8-dihydrobiopterin" EXACT [UniProt:] synonym: "L-erythro-q-Dihydrobiopterin" RELATED [ChemIDplus:] synonym: "Dihydrobiopterin" RELATED [ChemIDplus:] synonym: "Quinonoid dihydrobiopterin" RELATED [ChemIDplus:] synonym: "7,8-DIHYDROBIOPTERIN" RELATED [PDBeChem:] synonym: "2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMXZDUTFRTWPE-DZSWIPIPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9715232 "Reaxys Registry Number" xref: ChemIDplus:6779-87-9 "CAS Registry Number" xref: PDBeChem:HBI "PDBeChem" relationship: is_enantiomer_of CHEBI:15375 is_a: CHEBI:64277 [Term] id: CHEBI:64240 name: L-threo-7,8-dihydrobiopterin def: "A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration." [] synonym: "2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-7,8-dihydrobiopterin" EXACT [UniProt:] synonym: "C9H13N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMXZDUTFRTWPE-BBIVZNJYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:10333495 "PubMed citation" is_a: CHEBI:64277 [Term] id: CHEBI:22881 name: biopterins xref: MetaCyc:All-Biopterines "MetaCyc" is_a: CHEBI:26375 [Term] id: CHEBI:15373 name: biopterin alt_id: CHEBI:13904 alt_id: CHEBI:22880 alt_id: CHEBI:3107 def: "A pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins." [] synonym: "2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [ChEBI:] synonym: "Biopterin" EXACT [KEGG COMPOUND:] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=LHQIJBMDNUYRAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:234314 "Reaxys Registry Number" xref: Wikipedia:Biopterin "Wikipedia" xref: ChemIDplus:22150-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C06313 "KEGG COMPOUND" is_a: CHEBI:22881 relationship: has_role CHEBI:23354 [Term] id: CHEBI:41183 name: D-erythro-biopterin def: "A biopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration." [] synonym: "2-amino-6-[(1S,2R)-11]pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Biopterin" RELATED [DrugBank:] synonym: "(S,R)-biopterin" RELATED [ChEBI:] synonym: "C9H11N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHQIJBMDNUYRAM-AWFVSMACSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB03886 "DrugBank" xref: Reaxys:5380765 "Reaxys Registry Number" is_a: CHEBI:15373 relationship: is_enantiomer_of CHEBI:63931 [Term] id: CHEBI:63931 name: L-erythro-biopterin def: "A biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form." [] synonym: "(-)-biopterin" RELATED [ChEBI:] synonym: "2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:87860 "Reaxys Registry Number" xref: Patent:GB814462 "Patent" xref: CiteXplore:4414114 "PubMed citation" xref: CiteXplore:1254867 "PubMed citation" xref: CiteXplore:1880542 "PubMed citation" is_a: CHEBI:15373 relationship: is_enantiomer_of CHEBI:41183 [Term] id: CHEBI:28889 name: 5,6,7,8-tetrahydropteridine alt_id: CHEBI:20507 alt_id: CHEBI:12077 alt_id: CHEBI:9487 def: "A pteridine that has formula C6H8N4." [] synonym: "5,6,7,8-tetrahydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydropteridine" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydropteridine" EXACT [KEGG COMPOUND:] synonym: "C6H8N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CNc2ncncc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:134888 "Beilstein Registry Number" xref: ChemIDplus:10593-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C05650 "KEGG COMPOUND" is_a: CHEBI:26373 relationship: has_role CHEBI:23357 [Term] id: CHEBI:17953 name: xanthopterin-B2 alt_id: CHEBI:10065 alt_id: CHEBI:15322 alt_id: CHEBI:27326 def: "A pteridine that has formula C9H10N4O4." [] synonym: "6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthopterin-B2" EXACT [KEGG COMPOUND:] synonym: "1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one" RELATED [KEGG COMPOUND:] synonym: "C9H10N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=PINNBMAOEJRIQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14331-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C02333 "KEGG COMPOUND" is_a: CHEBI:26373 [Term] id: CHEBI:17410 name: pteridine-2,4,6,7-tetrol alt_id: CHEBI:15225 alt_id: CHEBI:9490 def: "A pteridine that has formula C6H4N4O4." [] synonym: "pteridine-2,4,6,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)c2nc(O)c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVKRISPIRVEPFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:791466 "Beilstein Registry Number" xref: KEGG COMPOUND:C03178 "KEGG COMPOUND" is_a: CHEBI:26373 [Term] id: CHEBI:13614 name: 6,7-dihydropteridines alt_id: CHEBI:20681 synonym: "[*]c1nc([*])c2=NC([*])([*])C([*])([*])N=c2n1" RELATED SMILES [ChEBI:] is_a: CHEBI:26373 [Term] id: CHEBI:30156 name: 6,7-dihydropteridine alt_id: CHEBI:4580 alt_id: CHEBI:12184 def: "A member of the 6,7-dihydropteridines that has formula C6H6N4." [] synonym: "6,7-dihydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "6,7-Dihydropteridine" EXACT [KEGG COMPOUND:] synonym: "6,7-dihydropteridine" EXACT [UniProt:] synonym: "C6H6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=c2ncncc2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05649 "KEGG COMPOUND" is_a: CHEBI:13614 [Term] id: CHEBI:26513 name: quinolines def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." [] is_a: CHEBI:27171 [Term] id: CHEBI:23765 name: quinolone synonym: "quinolones" RELATED [ChEBI:] is_a: CHEBI:26513 [Term] id: CHEBI:20114 name: 3-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9ON." [] synonym: "3-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-2-oxo-1,2-dihydroquinoline" RELATED [UM-BBD:] synonym: "3-methyl-2-quinolone" RELATED [ChEBI:] synonym: "C10H9ON" RELATED FORMULA [ChEBI:] synonym: "C10H9ON" RELATED FORMULA [UM-BBD:] synonym: "Cc1cc2ccccc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=POYSUXIHCXBJPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0071 "UM-BBD compID" xref: UM-BBD:2721-59-7 "CAS Registry Number" xref: Beilstein:1525910 "Beilstein Registry Number" is_a: CHEBI:23765 [Term] id: CHEBI:17143 name: 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one alt_id: CHEBI:12079 alt_id: CHEBI:20512 alt_id: CHEBI:2000 alt_id: CHEBI:20509 def: "A dihydroxyquinoline that has formula C10H11NO3." [] synonym: "5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline" RELATED [KEGG COMPOUND:] synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2C(O)C(O)C=Cc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVOTYNRTIAIBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06726 "KEGG COMPOUND" is_a: CHEBI:23765 is_a: CHEBI:26507 [Term] id: CHEBI:16937 name: 5,6-dihydroxy-3-methylquinolin-2(1H)-one alt_id: CHEBI:20513 alt_id: CHEBI:12080 alt_id: CHEBI:2001 def: "A dihydroxyquinoline that has formula C10H9NO3." [] synonym: "5,6-dihydroxy-3-methylquinolin-2(1H)-one" EXACT [ChEBI:] synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2c(O)c(O)ccc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=IYHQVDIUZANYNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0073 "UM-BBD compID" xref: KEGG COMPOUND:C06725 "KEGG COMPOUND" is_a: CHEBI:26507 is_a: CHEBI:23765 [Term] id: CHEBI:20722 name: 6-hydroxy-3-methylquinolin-2(1H)-one is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:18289 name: quinolin-2(1H)-one alt_id: CHEBI:15002 alt_id: CHEBI:26500 alt_id: CHEBI:44584 alt_id: CHEBI:850 def: "A quinolone that has formula C9H7NO." [] synonym: "2-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "alpha-Quinolone" RELATED [NIST Chemistry WebBook:] synonym: "o-Aminocinnamic acid lactam" RELATED [ChemIDplus:] synonym: "Carbostyril" RELATED [ChemIDplus:] synonym: "2-quinolone" RELATED [ChEBI:] synonym: "quinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINOLIN-2(1H)-ONE" EXACT [PDBeChem:] synonym: "Quinolin-2(1H)-one" EXACT [KEGG COMPOUND:] synonym: "2(1H)-Quinolinone" RELATED [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1ccc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LISFMEBWQUVKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:59-31-4 "CAS Registry Number" xref: Beilstein:2855 "Beilstein Registry Number" xref: PDBeChem:OCH "PDBeChem" xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C06415 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:16365 is_a: CHEBI:23765 [Term] id: CHEBI:16569 name: 3-hydroxyquinolin-4(1H)-one alt_id: CHEBI:11801 alt_id: CHEBI:1514 def: "A quinoline having the keto group at the 4-position and an additional hydroxy substituent at the 3-position." [] synonym: "3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1526157 "Beilstein Registry Number" xref: KEGG COMPOUND:C11503 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:28788 is_a: CHEBI:23765 is_a: CHEBI:38775 relationship: is_conjugate_acid_of CHEBI:57819 [Term] id: CHEBI:48986 name: 4-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9NO." [] synonym: "4-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2(1H)-Lepidinone" RELATED [ChemIDplus:] synonym: "4-methyl-2-quinolone" RELATED [ChEBI:] synonym: "C10H9NO" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=APLVPBUBDFWWAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1525906 "Beilstein Registry Number" xref: ChEMBL:197341 "ChEMBL COMPOUND" xref: ChemIDplus:607-66-9 "CAS Registry Number" is_a: CHEBI:23765 [Term] id: CHEBI:48987 name: 7-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7O2N." [] synonym: "7-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7O2N" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2ccc(=O)[nH]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBSPUDKBNOZFMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5506282 "Beilstein Registry Number" is_a: CHEBI:38775 is_a: CHEBI:23765 [Term] id: CHEBI:48988 name: 8-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "8-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXZKYYHTWHJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:472106 "Beilstein Registry Number" is_a: CHEBI:38775 is_a: CHEBI:23765 [Term] id: CHEBI:48989 name: 8-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9NO." [] synonym: "8-methyl-2-quinolone" RELATED [ChEBI:] synonym: "8-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPVCQMOIBCSDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1525895 "Beilstein Registry Number" is_a: CHEBI:23765 [Term] id: CHEBI:48990 name: 8-chloroquinolin-2(1H)-one def: "A quinolone that has formula C9H6ClNO." [] synonym: "8-chloro-2-quinolone" RELATED [ChEBI:] synonym: "8-chloroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=JNXUGJMCFLONJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1526636 "Beilstein Registry Number" is_a: CHEBI:23765 is_a: CHEBI:36683 [Term] id: CHEBI:48995 name: 5-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "5-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XOXGLLQTNQBDKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1450346 "Beilstein Registry Number" is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:48996 name: 6-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "6-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "6-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2[nH]c(=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLYZDRHNHZHIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19315-93-6 "CAS Registry Number" xref: Beilstein:1450010 "Beilstein Registry Number" is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:2438 name: acrophylline def: "A quinolone that has formula C17H17NO3." [] synonym: "Acrophylline" EXACT [KEGG COMPOUND:] synonym: "7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GARIOWCJZYSSOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:583277 "ChEMBL COMPOUND" xref: KEGG COMPOUND:18904-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C10634 "KEGG COMPOUND" is_a: CHEBI:23765 [Term] id: CHEBI:29216 name: 3-hydroxy-2-methylquinolin-4(1H)-one alt_id: CHEBI:1515 alt_id: CHEBI:11802 def: "A quinolin-4-one having methyl and hydroxy substituents at the 2- and 3-positions respectively." [] synonym: "3-Hydroxy-2-methyl-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c2ccccc2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCXZVPPDJYLDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11504 "KEGG COMPOUND" is_a: CHEBI:23765 relationship: is_conjugate_acid_of CHEBI:58616 [Term] id: CHEBI:62219 name: 2-heptyl-4-quinolone def: "A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2." [] synonym: "2-heptylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-heptyl-4-quinolone" EXACT [UniProt:] synonym: "2-heptyl-4(1H)-quinolone" RELATED [ChEBI:] synonym: "2-heptyl-1H-quinolin-4-one" RELATED [ChEBI:] synonym: "C16H21NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCc1cc(=O)c2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=UYRHHBXYXSYGHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:40522-46-1 "CAS Registry Number" xref: Reaxys:1529939 "Reaxys Registry Number" xref: ChEMBL:624783 "ChEMBL COMPOUND" is_a: CHEBI:23765 [Term] id: CHEBI:29472 name: 2-heptyl-3-hydroxy-4-quinolone def: "A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3." [] synonym: "2-heptyl-3-hydroxy-quinolone" RELATED [MetaCyc:] synonym: "2-heptyl-3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "PQS" RELATED [MetaCyc:] synonym: "Pseudomonas quinolone signal" RELATED [MetaCyc:] synonym: "2-heptyl-3-hydroxy-4(1H)-quinolone" RELATED [ChEBI:] synonym: "2-Heptyl-3-hydroxy-quinolone" RELATED [KEGG COMPOUND:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCc1[nH]c2ccccc2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=CEIUIHOQDSVZJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18704225 "PubMed citation" xref: Reaxys:12490342 "Reaxys Registry Number" xref: MetaCyc:CPD-12838 "MetaCyc" xref: KEGG COMPOUND:C11848 "KEGG COMPOUND" xref: CiteXplore:20967360 "PubMed citation" xref: CiteXplore:21614486 "PubMed citation" xref: CiteXplore:20494992 "PubMed citation" is_a: CHEBI:23765 relationship: has_role CHEBI:62488 [Term] id: CHEBI:26509 name: quinoline alkaloid synonym: "quinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:26513 is_a: CHEBI:22315 [Term] id: CHEBI:27656 name: camptothecin alt_id: CHEBI:3343 alt_id: CHEBI:22997 def: "A pyranoindolizinoquinoline that has formula C20H16N2O4." [] synonym: "CPT" RELATED [DrugBank:] synonym: "21,22-Secocamptothecin-21-oic acid lactone" RELATED [ChemIDplus:] synonym: "(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "20(S)-camptothecine" RELATED [ChemIDplus:] synonym: "Camptothecine" RELATED [ChemIDplus:] synonym: "(+)-camptothecine" RELATED [DrugBank:] synonym: "(+)-camptothecin" RELATED [DrugBank:] synonym: "(S)-(+)-camptothecin" RELATED [DrugBank:] synonym: "D-camptothecin" RELATED [DrugBank:] synonym: "Camptothecin" EXACT [KEGG COMPOUND:] synonym: "C20H16N2O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSJKWCGYPAHWDS-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:105105 "ChEMBL COMPOUND" xref: ChemIDplus:7689-03-4 "CAS Registry Number" xref: DrugBank:DB04690 "DrugBank" xref: Beilstein:6075662 "Beilstein Registry Number" xref: KEGG COMPOUND:C01897 "KEGG COMPOUND" is_a: CHEBI:48626 relationship: has_role CHEBI:50276 relationship: has_role CHEBI:35610 is_a: CHEBI:26509 [Term] id: CHEBI:2435 name: acronidine def: "A quinoline alkaloid that has formula C18H17NO4." [] synonym: "5,11-dimethoxy-3,3-dimethyl-3H-furo[2,3-b]pyrano[3,2-f]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronidine" EXACT [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUJFBNIGLPDCAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10629 "KEGG COMPOUND" xref: Beilstein:308868 "Beilstein Registry Number" xref: KEGG COMPOUND:518-68-3 "CAS Registry Number" is_a: CHEBI:26509 [Term] id: CHEBI:2436 name: acronycidine def: "A quinoline alkaloid that has formula C15H15NO5." [] synonym: "4,5,7,8-tetramethoxyfuro[2,3-b]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronycidine" EXACT [KEGG COMPOUND:] synonym: "Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-" RELATED [KEGG COMPOUND:] synonym: "C15H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTCGYRFLVLFRGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10631 "KEGG COMPOUND" xref: KEGG COMPOUND:521-43-7 "CAS Registry Number" is_a: CHEBI:26509 [Term] id: CHEBI:10435 name: beta-obscurine def: "A quinoline alkaloid that has formula C17H24N2O." [] synonym: "beta-Obscurine" EXACT [KEGG COMPOUND:] synonym: "(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCN(C)[C@]11C[C@H](C)C[C@H]2Cc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIQKNJDHWYZFFT-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09890 "KEGG COMPOUND" xref: KEGG COMPOUND:467-79-8 "CAS Registry Number" is_a: CHEBI:26509 [Term] id: CHEBI:51323 name: cinchona alkaloid def: "An alkaloid based on a cinchonan skeleton." [] synonym: "cinchona alkaloids" RELATED [ChEBI:] is_a: CHEBI:26509 [Term] id: CHEBI:15854 name: quinine alt_id: CHEBI:569215 alt_id: CHEBI:127176 alt_id: CHEBI:15001 alt_id: CHEBI:8723 alt_id: CHEBI:602929 alt_id: CHEBI:355947 alt_id: CHEBI:26499 def: "A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy." [] synonym: "(R)-(-)-quinine" RELATED [ChEBI:] synonym: "6'-methoxycinchonidine" RELATED [ChEBI:] synonym: "quinina" RELATED [ChEBI:] synonym: "chinine" RELATED [ChEBI:] synonym: "(8S,9R)-quinine" RELATED [NIST Chemistry WebBook:] synonym: "(9R)-6'-methoxy-8alpha-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-quinine" RELATED [ChemIDplus:] synonym: "chininum" RELATED [ChEBI:] synonym: "(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol" RELATED [ChEBI:] synonym: "Chinin" RELATED [ChemIDplus:] synonym: "quinine" EXACT [ChEMBL:] synonym: "Quinine" EXACT [KEGG COMPOUND:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:91867 "Beilstein Registry Number" xref: KEGG DRUG:D08460 "KEGG DRUG" xref: Wikipedia:Quinine "Wikipedia" xref: CiteXplore:14761192 "PubMed citation" xref: NIST Chemistry WebBook:130-95-0 "CAS Registry Number" xref: DrugBank:DB00468 "DrugBank" xref: ChEMBL:17850126 "PubMed citation" xref: ChEMBL:18788725 "PubMed citation" xref: ChEMBL:16524728 "PubMed citation" xref: ChEMBL:15027870 "PubMed citation" xref: ChEMBL:15026051 "PubMed citation" xref: ChEMBL:12798326 "PubMed citation" xref: ChEMBL:10821711 "PubMed citation" xref: ChEMBL:17482816 "PubMed citation" xref: ChEMBL:12502361 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:10937718 "PubMed citation" xref: ChEMBL:15225721 "PubMed citation" xref: ChEMBL:12217353 "PubMed citation" xref: ChEMBL:12213073 "PubMed citation" xref: ChEMBL:11549443 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:7009867 "PubMed citation" xref: ChEMBL:17570664 "PubMed citation" xref: ChEMBL:11855978 "PubMed citation" xref: ChEMBL:11728183 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:18348514 "PubMed citation" xref: ChEMBL:2657065 "PubMed citation" xref: ChEMBL:11844668 "PubMed citation" xref: ChEMBL:8182707 "PubMed citation" xref: ChEMBL:12873511 "PubMed citation" xref: ChEMBL:12127529 "PubMed citation" xref: ChEMBL:11212126 "PubMed citation" xref: KEGG COMPOUND:C06526 "KEGG COMPOUND" xref: KEGG COMPOUND:130-95-0 "CAS Registry Number" xref: ChEMBL:16933872 "PubMed citation" xref: ChEMBL:12477351 "PubMed citation" xref: ChEMBL:17506538 "PubMed citation" xref: ChemIDplus:130-95-0 "CAS Registry Number" is_a: CHEBI:51323 relationship: has_parent_hydride CHEBI:59138 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:51371 relationship: is_conjugate_base_of CHEBI:137041 [Term] id: CHEBI:3703 name: cinchonidine def: "8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." [] synonym: "(-)-cinchonidine" RELATED [ChemIDplus:] synonym: "alpha-quinidine" RELATED [ChemIDplus:] synonym: "(8S,9R)-cinchonidine" RELATED [ChemIDplus:] synonym: "(8alpha,9R)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinchonidine" EXACT [KEGG COMPOUND:] synonym: "(8S,9R)-cinchonan-9-ol" RELATED [ChEBI:] synonym: "L-cinchonidine" RELATED [NIST Chemistry WebBook:] synonym: "cinchovatine" RELATED [NIST Chemistry WebBook:] synonym: "(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol" RELATED [ChEBI:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-KODHJQJWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:630449 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11379 "KEGG COMPOUND" xref: ChemIDplus:485-71-2 "CAS Registry Number" xref: Beilstein:89690 "Beilstein Registry Number" xref: NIST Chemistry WebBook:485-71-2 "CAS Registry Number" xref: KEGG DRUG:D07153 "KEGG DRUG" xref: KEGG COMPOUND:485-71-2 "CAS Registry Number" is_a: CHEBI:51323 relationship: has_parent_hydride CHEBI:59138 is_a: CHEBI:115155 relationship: has_role CHEBI:26619 [Term] id: CHEBI:3638 name: chloroquine def: "A quinoline alkaloid that has formula C18H26ClN3." [] synonym: "Capquin" RELATED BRAND_NAME [DrugBank:] synonym: "cloroquina" RELATED INN [ChemIDplus:] synonym: "Reumachlor" RELATED BRAND_NAME [DrugBank:] synonym: "Nivaquine B" RELATED BRAND_NAME [DrugBank:] synonym: "chloroquine" RELATED INN [ChemIDplus:] synonym: "Artrichin" RELATED BRAND_NAME [DrugBank:] synonym: "Sanoquin" RELATED BRAND_NAME [DrugBank:] synonym: "Bemaphate" RELATED BRAND_NAME [DrugBank:] synonym: "chloroquinum" RELATED INN [ChemIDplus:] synonym: "Resoquine" RELATED BRAND_NAME [DrugBank:] synonym: "Chloroquine" EXACT [KEGG COMPOUND:] synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aralen" RELATED BRAND_NAME [DrugBank:] synonym: "Chlorochin" RELATED [ChemIDplus:] synonym: "C18H26ClN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C07625 "KEGG COMPOUND" xref: NIST Chemistry WebBook:54-05-7 "CAS Registry Number" xref: Wikipedia:Chloroquine "Wikipedia" xref: Patent:DE683692 "Patent" xref: Beilstein:482809 "Beilstein Registry Number" xref: ChEMBL:106579 "ChEMBL COMPOUND" xref: KEGG COMPOUND:54-05-7 "CAS Registry Number" xref: Patent:US2233970 "Patent" xref: DrugBank:DB00608 "DrugBank" xref: KEGG DRUG:D02366 "KEGG DRUG" xref: Gmelin:781126 "Gmelin Registry Number" relationship: has_role CHEBI:38068 is_a: CHEBI:26509 [Term] id: CHEBI:48811 name: (R)-chloroquine alt_id: CHEBI:48810 alt_id: CHEBI:39253 def: "A chloroquine that has formula C18H26ClN3." [] synonym: "N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE" RELATED [PDBeChem:] synonym: "(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-CQSZACIVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CLQ "PDBeChem" xref: ChemIDplus:58175-87-4 "CAS Registry Number" xref: Beilstein:5051460 "Beilstein Registry Number" is_a: CHEBI:3638 relationship: is_enantiomer_of CHEBI:39254 [Term] id: CHEBI:39254 name: (S)-chloroquine def: "A chloroquine that has formula C18H26ClN3." [] synonym: "(4S)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-chloroquine" RELATED [ChemIDplus:] synonym: "(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7517230 "Beilstein Registry Number" xref: ChEMBL:521000 "ChEMBL COMPOUND" xref: ChemIDplus:58175-86-3 "CAS Registry Number" is_a: CHEBI:3638 relationship: is_enantiomer_of CHEBI:48811 [Term] id: CHEBI:31030 name: (-)-tortuosamine def: "5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum)." [] synonym: "Tortuosamine" RELATED [KEGG COMPOUND:] synonym: "2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Tortuosamine" EXACT [KEGG COMPOUND:] synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFRVOGLOHJOHAY-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12260 "KEGG COMPOUND" xref: Beilstein:8075592 "Beilstein Registry Number" is_a: CHEBI:26509 relationship: has_role CHEBI:26619 [Term] id: CHEBI:26508 name: quinoline N-oxide synonym: "quinoline N-oxides" RELATED [ChEBI:] is_a: CHEBI:26513 is_a: CHEBI:35580 [Term] id: CHEBI:28362 name: 2-heptyl-4-hydroxyquinoline N-oxide alt_id: CHEBI:43264 alt_id: CHEBI:1103 alt_id: CHEBI:43309 alt_id: CHEBI:19587 def: "An inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559." [] synonym: "2-heptylquinolin-4-ol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HQNO" RELATED [ChemIDplus:] synonym: "2-(n-heptyl)-4-hydroxyquinoline N-oxide" RELATED [ChemIDplus:] synonym: "HOQNO" RELATED [ChEBI:] synonym: "2-heptyl-4-quinolinol 1-oxide" RELATED [ChemIDplus:] synonym: "2-heptyl-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:] synonym: "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" RELATED [PDBeChem:] synonym: "2-Heptyl-4-hydroxyquinoline-N-oxide" RELATED [KEGG COMPOUND:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NZPACTGCRWDXCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1466419 "Beilstein Registry Number" xref: PDBeChem:HQO "PDBeChem" xref: KEGG COMPOUND:341-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C04284 "KEGG COMPOUND" xref: ChemIDplus:341-88-8 "CAS Registry Number" is_a: CHEBI:38775 is_a: CHEBI:26508 [Term] id: CHEBI:28469 name: 4-(hydroxyamino)quinoline N-oxide alt_id: CHEBI:11943 alt_id: CHEBI:1855 alt_id: CHEBI:20394 def: "A quinoline N-oxide that has formula C9H8N2O2." [] synonym: "4-(hydroxyamino)quinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyaminoquinoline N-oxide" RELATED [KEGG COMPOUND:] synonym: "4-hydroxyaminoquinoline N-oxide" RELATED [ChEBI:] synonym: "C9H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ONc1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGXCMUKDRZHNCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:232929 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04050 "KEGG COMPOUND" xref: KEGG COMPOUND:4637-56-3 "CAS Registry Number" is_a: CHEBI:36709 is_a: CHEBI:26508 [Term] id: CHEBI:16907 name: 4-nitroquinoline N-oxide alt_id: CHEBI:12037 alt_id: CHEBI:20460 alt_id: CHEBI:57944 alt_id: CHEBI:1917 def: "The 4-nitro derivative of quinoline N-oxide." [] synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitroquinoline-N-oxide" RELATED [ChemIDplus:] synonym: "4-Nitroquinoline-1-oxide" RELATED [ChemIDplus:] synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI:] synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI:] synonym: "4-nitroquinoline N-oxide" EXACT [UniProt:] synonym: "4-Nitroquinoline 1-oxide" RELATED [KEGG COMPOUND:] synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG COMPOUND:] synonym: "C9H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHQDZJICGQWFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:305696 "ChEMBL COMPOUND" xref: KEGG COMPOUND:56-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03474 "KEGG COMPOUND" is_a: CHEBI:26508 [Term] id: CHEBI:60341 name: purine N-oxides def: "Any N-oxide of a purine or purine derivative." [] synonym: "purine N-oxide" RELATED [ChEBI:] is_a: CHEBI:26401 is_a: CHEBI:26508 [Term] id: CHEBI:36709 name: aminoquinoline synonym: "aminoquinolines" RELATED [ChEBI:] synonym: "aminoquinoline" EXACT [ChEBI:] is_a: CHEBI:26513 [Term] id: CHEBI:38774 name: hydroxyquinoline alt_id: CHEBI:38772 alt_id: CHEBI:26514 synonym: "hydroxyquinolines" RELATED [ChEBI:] is_a: CHEBI:26513 [Term] id: CHEBI:26507 name: dihydroxyquinoline is_a: CHEBI:38774 [Term] id: CHEBI:19713 name: 2-methylquinolin-3,4-diol is_a: CHEBI:26507 [Term] id: CHEBI:20138 name: 3-methylquinolin-2,8-diol is_a: CHEBI:26507 [Term] id: CHEBI:17715 name: quinoline-2,8-diol alt_id: CHEBI:15003 alt_id: CHEBI:8724 alt_id: CHEBI:26501 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "8-Hydroxycarbostyryl" RELATED [ChemIDplus:] synonym: "quinoline-2,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,8-Quinolinediol" RELATED [ChemIDplus:] synonym: "8-Hydroxycarbostyril" RELATED [ChemIDplus:] synonym: "Quinolin-2,8-diol" RELATED [KEGG COMPOUND:] synonym: "2,8-dihydroxyquinoline" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2cccc(O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXZKYYHTWHJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15450-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C06342 "KEGG COMPOUND" is_a: CHEBI:26507 [Term] id: CHEBI:28788 name: quinoline-3,4-diol alt_id: CHEBI:8728 alt_id: CHEBI:15005 alt_id: CHEBI:26503 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "quinoline-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "Quinoline-3,4-diol" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydroxyquinoline" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cnc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06330 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:16569 is_a: CHEBI:26507 [Term] id: CHEBI:28799 name: quinoline-4,6-diol alt_id: CHEBI:1755 alt_id: CHEBI:26504 def: "Quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine." [] synonym: "quinoline-4,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-1H-quinolin-4-one" RELATED [ChEBI:] synonym: "4,6-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "Quinoline-4,6-diol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2nccc(O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:124068 "Beilstein Registry Number" xref: KEGG COMPOUND:C05639 "KEGG COMPOUND" is_a: CHEBI:26507 [Term] id: CHEBI:28883 name: quinoline-4,8-diol alt_id: CHEBI:1759 alt_id: CHEBI:26505 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "quinoline-4,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "Quinoline-4,8-diol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccnc2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYELIMVFIITPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:129547 "Beilstein Registry Number" xref: KEGG COMPOUND:C05637 "KEGG COMPOUND" is_a: CHEBI:26507 [Term] id: CHEBI:38775 name: monohydroxyquinoline synonym: "monohydroxyquinolines" RELATED [ChEBI:] is_a: CHEBI:38774 [Term] id: CHEBI:20139 name: 3-methylquinolin-2-ol is_a: CHEBI:38775 [Term] id: CHEBI:16365 name: quinolin-2-ol alt_id: CHEBI:15004 alt_id: CHEBI:8725 alt_id: CHEBI:26502 def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "2-Chinolinol" RELATED [ChEBI:] synonym: "quinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolin-2-ol" EXACT [KEGG COMPOUND:] synonym: "2-Quinolinol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LISFMEBWQUVKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:414001 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06338 "KEGG COMPOUND" xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" relationship: is_tautomer_of CHEBI:18289 is_a: CHEBI:38775 [Term] id: CHEBI:15815 name: quinolin-4-ol alt_id: CHEBI:8726 alt_id: CHEBI:15006 alt_id: CHEBI:26506 def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "4-Chinolinol" RELATED [ChEBI:] synonym: "4-quinolinol" RELATED [ChEBI:] synonym: "quinolin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolin-4-ol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMZDQRJGMBOQBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06343 "KEGG COMPOUND" xref: KEGG COMPOUND:611-36-9 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48980 name: quinolin-7-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "7-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "7-Chinolinol" RELATED [ChEBI:] synonym: "quinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Quinolinol" RELATED [ChemIDplus:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCRPPAPDRUBKRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:113164 "Beilstein Registry Number" xref: ChemIDplus:580-20-1 "CAS Registry Number" xref: ChEMBL:1132517 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:580-20-1 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48981 name: quinolin-8-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "8-Hydroxy-chinolin" RELATED [ChemIDplus:] synonym: "quinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxyquinoline" RELATED [ChemIDplus:] synonym: "8-Quinol" RELATED [ChemIDplus:] synonym: "8-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "8-OQ" RELATED [ChemIDplus:] synonym: "8-quinolinol" RELATED [ChEBI:] synonym: "1-Azanaphthalene-8-ol" RELATED [ChemIDplus:] synonym: "8-Chinolinol" RELATED [ChEBI:] synonym: "C9H7NO" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCJGNVYPOGVAJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:148-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:148-24-3 "CAS Registry Number" xref: Wikipedia:Oxyquinoline "Wikipedia" xref: Beilstein:114512 "Beilstein Registry Number" xref: ChEMBL:230007 "ChEMBL COMPOUND" relationship: has_role CHEBI:33286 is_a: CHEBI:38775 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 [Term] id: CHEBI:59477 name: chloroxine def: "Quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. An synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp." [] synonym: "5,7-dichloro-8-quinolinol" RELATED [NIST Chemistry WebBook:] synonym: "CHQ" RELATED [DrugBank:] synonym: "5,7-dichloroxine" RELATED [NIST Chemistry WebBook:] synonym: "5,7-dichloro-8-hydroxyquinoline" RELATED [ChemIDplus:] synonym: "5,7-dichloro-8-oxyquinoline" RELATED [NIST Chemistry WebBook:] synonym: "5,7-dichloroquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dichlor-8-hydroxychinolin" RELATED [ChemIDplus:] synonym: "5,7-dichlorooxine" RELATED [ChemIDplus:] synonym: "C9H5Cl2NO" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)c2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDFKMLRRRCGAKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01243 "DrugBank" xref: Beilstein:153606 "Beilstein Registry Number" xref: ChEMBL:774547 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:773-76-2 "CAS Registry Number" xref: KEGG DRUG:D03472 "KEGG DRUG" xref: ChemIDplus:773-76-2 "CAS Registry Number" is_a: CHEBI:38775 relationship: has_functional_parent CHEBI:48981 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24127 is_a: CHEBI:36683 relationship: has_role CHEBI:59010 [Term] id: CHEBI:48993 name: quinolin-5-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "5-Chinolinol" RELATED [ChEBI:] synonym: "5-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "5-Quinolinol" RELATED [NIST Chemistry WebBook:] synonym: "quinolin-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cccc2ncccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYESAYHWISMZOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:578-67-6 "CAS Registry Number" xref: ChemIDplus:578-67-6 "CAS Registry Number" xref: ChEMBL:690923 "ChEMBL COMPOUND" xref: Beilstein:114514 "Beilstein Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48994 name: quinolin-6-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "6-Chinolinol" RELATED [ChEBI:] synonym: "quinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "6-Quinolinol" RELATED [ChemIDplus:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVYWMEWYEJLIER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:113196 "Beilstein Registry Number" xref: ChemIDplus:580-16-5 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48486 name: 2-phenoxyquinolin-6-ol def: "A hydroxyquinoline that has formula C15H11NO2." [] synonym: "2-phenoxyquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNANNHKHGSUND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:38774 [Term] id: CHEBI:48489 name: 2-chloroquinolin-6-ol def: "A hydroxyquinoline that has formula C9H6ClNO." [] synonym: "2-chloroquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(Cl)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XANCOYIVTNZKOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP4870402 "Patent" xref: Beilstein:3840 "Beilstein Registry Number" is_a: CHEBI:38774 is_a: CHEBI:36683 [Term] id: CHEBI:48490 name: quinoline-2,6-diol def: "A hydroxyquinoline that has formula C9H7NO2." [] synonym: "2,6-dihydroxyquinoline" RELATED [ChEBI:] synonym: "quinoline-2,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLYZDRHNHZHIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" xref: Beilstein:120047 "Beilstein Registry Number" is_a: CHEBI:38774 [Term] id: CHEBI:17244 name: 5,6-dihydroquinoline-2,5,6-triol alt_id: CHEBI:19365 alt_id: CHEBI:11445 alt_id: CHEBI:924 def: "A hydroxyquinoline that has formula C9H9NO3." [] synonym: "5,6-dihydroquinoline-2,5,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,6-Trihydroxy-5,6-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=Cc2nc(O)ccc2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQLNKXDNOVXAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06339 "KEGG COMPOUND" is_a: CHEBI:38774 [Term] id: CHEBI:47009 name: decahydroquinoline alkaloid synonym: "decahydroquinoline alkaloid" EXACT [ChEBI:] synonym: "decahydroquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:26513 [Term] id: CHEBI:43678 name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38932 [Term] id: CHEBI:46019 name: 1,1'-\{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]\}bis\{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium\} is_a: CHEBI:26513 is_a: CHEBI:37947 [Term] id: CHEBI:48982 name: methylquinoline is_a: CHEBI:26513 [Term] id: CHEBI:20140 name: 3-methylquinoline def: "A methylquinoline that has formula C10H9N." [] synonym: "3-Methyl-1-benzazine" RELATED [UM-BBD:] synonym: "3-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cnc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBDAFLSBDGPEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:110325 "Beilstein Registry Number" xref: ChEBI:c0070 "UM-BBD compID" xref: NIST Chemistry WebBook:612-58-8 "CAS Registry Number" xref: ChemIDplus:612-58-8 "CAS Registry Number" xref: ChEMBL:422484 "ChEMBL COMPOUND" relationship: has_role CHEBI:35703 is_a: CHEBI:48982 [Term] id: CHEBI:48983 name: 4-methylquinoline def: "A methylquinoline that has formula C10H9N." [] synonym: "Lepidine" RELATED [ChemIDplus:] synonym: "Cincholepidine" RELATED [ChemIDplus:] synonym: "Lepidin" RELATED [ChemIDplus:] synonym: "4-Lepidine" RELATED [ChemIDplus:] synonym: "p-Methylquinoline" RELATED [ChemIDplus:] synonym: "gamma-Methylquinoline" RELATED [NIST Chemistry WebBook:] synonym: "4-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUDSDYNRBDKLGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:491-35-0 "CAS Registry Number" xref: Beilstein:110926 "Beilstein Registry Number" xref: NIST Chemistry WebBook:491-35-0 "CAS Registry Number" xref: ChEMBL:105753 "ChEMBL COMPOUND" is_a: CHEBI:48982 [Term] id: CHEBI:48984 name: 8-methylquinoline def: "A methylquinoline that has formula C10H9N." [] synonym: "8-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLTTZUODKEYDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:611-32-5 "CAS Registry Number" xref: Beilstein:111340 "Beilstein Registry Number" xref: ChEMBL:1183341 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:611-32-5 "CAS Registry Number" is_a: CHEBI:48982 [Term] id: CHEBI:48985 name: 8-chloroquinoline def: "A quinoline that has formula C9H6ClN." [] synonym: "8-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClN" RELATED FORMULA [ChemIDplus:] synonym: "Clc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUSMDMDNFUYZTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:611-33-6 "CAS Registry Number" xref: Beilstein:2995 "Beilstein Registry Number" xref: NIST Chemistry WebBook:611-33-6 "CAS Registry Number" is_a: CHEBI:26513 is_a: CHEBI:36683 [Term] id: CHEBI:37994 name: 1,1'-diethyl-2,2'-cyanine def: "A quinoline that has formula C23H23N2." [] synonym: "Decynium 22" RELATED [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-diethyl-2,2'-cyanine" EXACT [ChemIDplus:] synonym: "pseudoisocyanine" RELATED [ChemIDplus:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20766-49-8 "CAS Registry Number" xref: ChEMBL:771506 "ChEMBL COMPOUND" xref: Beilstein:3566502 "Beilstein Registry Number" is_a: CHEBI:26513 [Term] id: CHEBI:38002 name: (E)-1,1'-diethyl-2,2'-cyanine def: "A 1,1'-diethyl-2,2'-cyanine that has formula C23H23N2." [] synonym: "1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "CCN1C(\\C=Cc2ccccc12)=C\\c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4156095 "Beilstein Registry Number" xref: Gmelin:2145786 "Gmelin Registry Number" is_a: CHEBI:37994 [Term] id: CHEBI:26800 name: styrylquinoline is_a: CHEBI:26513 [Term] id: CHEBI:51071 name: 2-styrylquinoline def: "A styrylquinoline that has formula C17H13N." [] synonym: "2-(2-phenylethenyl)quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc2ccccc2n1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:144236 "Beilstein Registry Number" xref: Gmelin:222027 "Gmelin Registry Number" is_a: CHEBI:26800 [Term] id: CHEBI:51072 name: trans-2-styrylquinoline def: "A 2-styrylquinoline that has formula C17H13N." [] synonym: "2-[(E)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C\\c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7519 "Beilstein Registry Number" xref: ChEMBL:308174 "ChEMBL COMPOUND" is_a: CHEBI:51071 [Term] id: CHEBI:51073 name: cis-2-styrylquinoline def: "A 2-styrylquinoline that has formula C17H13N." [] synonym: "2-[(Z)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C/c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-BENRWUELSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1425547 "Beilstein Registry Number" is_a: CHEBI:51071 [Term] id: CHEBI:51673 name: 8-benzyloxy-5,7-diphenylquinoline def: "A quinoline that has formula C28H21NO." [] synonym: "8-(benzyloxy)-5,7-diphenylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H21NO" RELATED FORMULA [ChEBI:] synonym: "C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11044610 "Beilstein Registry Number" is_a: CHEBI:26513 relationship: has_role CHEBI:51217 relationship: is_conjugate_base_of CHEBI:51674 [Term] id: CHEBI:53700 name: quinoline yellow def: "A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2." [] synonym: "Erio Chinoline Yellow 4G" RELATED [ChemIDplus:] synonym: "Quinophthalone" RELATED [ChemIDplus:] synonym: "2-(2-Quinolyl)-1,3-indandione" RELATED [ChemIDplus:] synonym: "2-(2-Quinolyl)-1,3-indanedione" RELATED [ChemIDplus:] synonym: "11641 Yellow" RELATED [ChemIDplus:] synonym: "D&C Yellow No 11" RELATED [ChemIDplus:] synonym: "2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H11NO2" RELATED FORMULA [ChEBI:] synonym: "O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZMJMCDDWKSTTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-08-9 "CAS Registry Number" xref: ChEMBL:1010349 "ChEMBL COMPOUND" xref: Beilstein:1536880 "Beilstein Registry Number" xref: CiteXplore:6685013 "PubMed citation" is_a: CHEBI:26513 relationship: has_role CHEBI:37958 [Term] id: CHEBI:213323 name: 1,2,3,4-tetrahydroquinoline def: "The 1,2,3,4-tetrahydro derivative of quinoline." [] synonym: "1,2,3,4-Tetrahydrochinoline" RELATED [NIST Chemistry WebBook:] synonym: "Tetrahydroquinoline" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydroquinoline" EXACT [ChemIDplus:] synonym: "C9H11N" RELATED FORMULA [ChEBI:] synonym: "C1CNc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBUJPTNKIBCYBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:635-46-1 "CAS Registry Number" xref: Beilstein:116149 "Beilstein Registry Number" xref: ChemIDplus:635-46-1 "CAS Registry Number" xref: Gmelin:27202 "Gmelin Registry Number" is_a: CHEBI:26513 [Term] id: CHEBI:59137 name: (8xi)-cinchonan def: "Cinchonan or its (8S)-epimer." [] synonym: "(8xi)-cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-GIIGEWEBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26513 [Term] id: CHEBI:59138 name: (8S)-cinchonan def: "The (8S)-epimer of cinchonan." [] synonym: "4-((1S,2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-ylmethyl)quinoline" RELATED [ChEBI:] synonym: "(8S)-cinchonan" EXACT [ChEBI:] synonym: "(8alpha)-cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-ZOBUZTSGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:88419 "Beilstein Registry Number" is_a: CHEBI:59137 [Term] id: CHEBI:115155 name: (8xi)-cinchonan-9-ol def: "Cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy." [] synonym: "quinolin-4-yl(3-vinylquinuclidin-7-yl)methanol" RELATED [EMBL:] synonym: "(8xi)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolin-4-yl-((1S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:] synonym: "C19H22N2O" RELATED FORMULA [ChEBI:] synonym: "OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-IHWOHKJGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4699614 "Beilstein Registry Number" is_a: CHEBI:26513 relationship: has_parent_hydride CHEBI:59137 [Term] id: CHEBI:35875 name: imidazopyrimidine synonym: "imidazopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:33833 [Term] id: CHEBI:26401 name: purines alt_id: CHEBI:13678 def: "Any compound containing purine as part of its structure." [] is_a: CHEBI:35875 [Term] id: CHEBI:22527 name: aminopurine def: "Any purine having at least one amino substituent." [] synonym: "aminopurines" RELATED [ChEBI:] is_a: CHEBI:26401 [Term] id: CHEBI:20702 name: 2-aminopurines def: "Any aminopurine having the amino substituent at the 2-position." [] synonym: "2-aminopurines" EXACT [ChEBI:] is_a: CHEBI:22527 [Term] id: CHEBI:2453 name: acyclovir def: "A 2-aminopurine that has formula C8H11N5O3." [] synonym: "Zovir" RELATED BRAND_NAME [DrugBank:] synonym: "aciclovir" RELATED INN [ChEBI:] synonym: "aciclovirum" RELATED INN [ChemIDplus:] synonym: "2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(COCCO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00787 "DrugBank" xref: Patent:DE2539963 "Patent" xref: ChEMBL:465538 "ChEMBL COMPOUND" xref: Beilstein:1219402 "Beilstein Registry Number" xref: ChemIDplus:59277-89-3 "CAS Registry Number" xref: Wikipedia:Acyclovir "Wikipedia" xref: Patent:US4199574 "Patent" xref: KEGG DRUG:D00222 "KEGG DRUG" relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35221 is_a: CHEBI:25810 is_a: CHEBI:20702 [Term] id: CHEBI:465284 name: ganciclovir alt_id: CHEBI:5273 def: "Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections." [] synonym: "2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one" RELATED [ChEMBL:] synonym: "2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol" RELATED [ChEMBL:] synonym: "gancyclovir" RELATED [ChEMBL:] synonym: "2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine" RELATED [ChemIDplus:] synonym: "9-[(1,3-dihydroxy-2-propoxy)methyl]guanine" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol" RELATED [ChEMBL:] synonym: "2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone" RELATED [ChEMBL:] synonym: "ganciclovirum" RELATED [ChemIDplus:] synonym: "GA2" RELATED [DrugBank:] synonym: "Ganciclovir" EXACT [KEGG COMPOUND:] synonym: "ganciclovir" RELATED INN [KEGG DRUG:] synonym: "C9H13N5O4" RELATED FORMULA [KEGG DRUG:] synonym: "Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=IRSCQMHQWWYFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:14736238 "PubMed citation" xref: ChEMBL:10377226 "PubMed citation" xref: ChEMBL:2993615 "PubMed citation" xref: ChEMBL:2163454 "PubMed citation" xref: ChEMBL:3016263 "PubMed citation" xref: ChEMBL:11454465 "PubMed citation" xref: ChEMBL:11472207 "PubMed citation" xref: ChEMBL:11708929 "PubMed citation" xref: ChEMBL:9438017 "PubMed citation" xref: ChEMBL:2329551 "PubMed citation" xref: ChEMBL:10882370 "PubMed citation" xref: ChEMBL:14584954 "PubMed citation" xref: ChEMBL:1652016 "PubMed citation" xref: ChEMBL:17092728 "PubMed citation" xref: ChEMBL:17402726 "PubMed citation" xref: ChEMBL:17181158 "PubMed citation" xref: ChEMBL:1319491 "PubMed citation" xref: ChEMBL:2848125 "PubMed citation" xref: ChEMBL:10888336 "PubMed citation" xref: ChEMBL:17513108 "PubMed citation" xref: ChEMBL:17239594 "PubMed citation" xref: ChEMBL:7932543 "PubMed citation" xref: ChEMBL:9057868 "PubMed citation" xref: ChEMBL:2989523 "PubMed citation" xref: ChEMBL:9925738 "PubMed citation" xref: ChEMBL:15689173 "PubMed citation" xref: ChEMBL:7877148 "PubMed citation" xref: ChEMBL:9046339 "PubMed citation" xref: ChEMBL:10691698 "PubMed citation" xref: ChEMBL:11858989 "PubMed citation" xref: ChEMBL:9836626 "PubMed citation" xref: ChEMBL:15509175 "PubMed citation" xref: ChEMBL:3871860 "PubMed citation" xref: ChemIDplus:82410-32-0 "CAS Registry Number" xref: ChEMBL:10197958 "PubMed citation" xref: ChEMBL:15509176 "PubMed citation" xref: ChEMBL:17004726 "PubMed citation" xref: ChEMBL:16759112 "PubMed citation" xref: ChEMBL:12459010 "PubMed citation" xref: ChEMBL:7562947 "PubMed citation" xref: ChEMBL:17188402 "PubMed citation" xref: ChEMBL:15509174 "PubMed citation" xref: ChEMBL:10882374 "PubMed citation" xref: ChEMBL:11412988 "PubMed citation" xref: ChEMBL:10966740 "PubMed citation" xref: ChEMBL:10999475 "PubMed citation" xref: ChEMBL:2329561 "PubMed citation" xref: ChEMBL:2826784 "PubMed citation" xref: ChEMBL:17043128 "PubMed citation" xref: ChEMBL:16814545 "PubMed citation" xref: ChEMBL:16392791 "PubMed citation" xref: ChEMBL:2840500 "PubMed citation" xref: ChEMBL:11708924 "PubMed citation" xref: ChEMBL:8784444 "PubMed citation" xref: ChEMBL:9836613 "PubMed citation" xref: ChEMBL:17960926 "PubMed citation" xref: ChEMBL:17298047 "PubMed citation" xref: ChEMBL:17672445 "PubMed citation" xref: ChEMBL:15027877 "PubMed citation" xref: ChEMBL:8941388 "PubMed citation" xref: ChEMBL:2157013 "PubMed citation" xref: ChEMBL:15634003 "PubMed citation" xref: ChEMBL:2913300 "PubMed citation" xref: ChEMBL:8709116 "PubMed citation" xref: ChEMBL:9934470 "PubMed citation" xref: ChEMBL:7752205 "PubMed citation" xref: ChEMBL:12408716 "PubMed citation" xref: ChEMBL:15801851 "PubMed citation" xref: ChEMBL:15658873 "PubMed citation" xref: Wikipedia:Ganciclovir "Wikipedia" xref: ChEMBL:10560739 "PubMed citation" xref: ChEMBL:16420056 "PubMed citation" xref: ChEMBL:2175356 "PubMed citation" xref: ChEMBL:9216836 "PubMed citation" xref: ChEMBL:11495586 "PubMed citation" xref: ChEMBL:11754587 "PubMed citation" xref: ChEMBL:17161946 "PubMed citation" xref: ChEMBL:10882372 "PubMed citation" xref: ChEMBL:15745823 "PubMed citation" xref: ChEMBL:11985471 "PubMed citation" xref: ChEMBL:11585457 "PubMed citation" xref: ChEMBL:8632412 "PubMed citation" xref: ChEMBL:8254613 "PubMed citation" xref: ChEMBL:2544723 "PubMed citation" xref: ChEMBL:15509173 "PubMed citation" xref: ChEMBL:11677126 "PubMed citation" xref: ChEMBL:2822928 "PubMed citation" xref: ChEMBL:16392824 "PubMed citation" xref: ChEMBL:8394933 "PubMed citation" xref: ChEMBL:17948980 "PubMed citation" xref: ChEMBL:17329103 "PubMed citation" xref: ChEMBL:17518459 "PubMed citation" xref: ChEMBL:17622128 "PubMed citation" xref: ChEMBL:8071942 "PubMed citation" xref: ChEMBL:2846837 "PubMed citation" xref: ChEMBL:12723951 "PubMed citation" xref: ChEMBL:2500527 "PubMed citation" xref: ChEMBL:16134946 "PubMed citation" xref: ChEMBL:15658858 "PubMed citation" xref: ChEMBL:3009811 "PubMed citation" xref: ChEMBL:10411487 "PubMed citation" xref: ChEMBL:9871553 "PubMed citation" xref: ChEMBL:10447945 "PubMed citation" xref: ChEMBL:8176714 "PubMed citation" xref: ChEMBL:9057866 "PubMed citation" xref: ChEMBL:11814776 "PubMed citation" xref: ChEMBL:7562929 "PubMed citation" xref: ChEMBL:7562946 "PubMed citation" xref: ChEMBL:16480257 "PubMed citation" xref: ChEMBL:15658861 "PubMed citation" xref: ChEMBL:14521407 "PubMed citation" xref: ChEMBL:2163453 "PubMed citation" xref: ChEMBL:2391689 "PubMed citation" xref: ChEMBL:17434304 "PubMed citation" xref: ChEMBL:14643358 "PubMed citation" xref: ChEMBL:9934471 "PubMed citation" xref: ChEMBL:9057867 "PubMed citation" xref: ChEMBL:11262090 "PubMed citation" xref: ChEMBL:10966745 "PubMed citation" xref: ChEMBL:15081019 "PubMed citation" xref: ChEMBL:8765514 "PubMed citation" xref: ChEMBL:11229780 "PubMed citation" xref: ChEMBL:2160539 "PubMed citation" xref: ChEMBL:2165163 "PubMed citation" xref: ChEMBL:17181162 "PubMed citation" xref: ChEMBL:15615545 "PubMed citation" xref: ChEMBL:17869124 "PubMed citation" xref: ChEMBL:17539622 "PubMed citation" xref: ChEMBL:8784445 "PubMed citation" xref: ChEMBL:17438061 "PubMed citation" xref: ChEMBL:18082410 "PubMed citation" xref: ChEMBL:1849998 "PubMed citation" xref: ChEMBL:10882375 "PubMed citation" xref: ChEMBL:1310744 "PubMed citation" xref: ChEMBL:14643328 "PubMed citation" xref: ChEMBL:9548814 "PubMed citation" xref: ChEMBL:1323678 "PubMed citation" xref: ChEMBL:15481985 "PubMed citation" xref: ChEMBL:9575044 "PubMed citation" xref: ChEMBL:2842505 "PubMed citation" xref: Patent:US4355032 "Patent" xref: DrugBank:DB01004 "DrugBank" xref: DrugBank:82410-32-0 "CAS Registry Number" xref: KEGG COMPOUND:C07019 "KEGG COMPOUND" xref: KEGG COMPOUND:82410-32-0 "CAS Registry Number" xref: KEGG DRUG:D00333 "KEGG DRUG" xref: KEGG DRUG:82410-32-0 "CAS Registry Number" xref: Beilstein:3654487 "Beilstein Registry Number" is_a: CHEBI:25810 is_a: CHEBI:20702 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35441 [Term] id: CHEBI:202940 name: carbovir def: "Cyclopent-2-en-1-ylmethanol in which the 4-position is substituted by a 2-amino-6-hydroxy-9H-purin-9-yl group such that the two substitutents on the cyclopentene ring are in a cis relationship. The (-)-enantiomer, also known as carbovir, is a potent inhibitor of HIV replication replication in cell cultures." [] synonym: "2-amino-9-[rel-(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol" RELATED [IUPAC:] synonym: "cis-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:] synonym: "(+-)-carbovir" RELATED [ChEBI:] synonym: "carbovir" EXACT [ChemIDplus:] synonym: "cis-2-amino-9-(4-hydroxymethylcyclopent-2-enyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "cis-(+-)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:] synonym: "2-amino-9-[rel-(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:118353-05-2 "CAS Registry Number" xref: ChEMBL:2296018 "PubMed citation" xref: CiteXplore:18549801 "PubMed citation" xref: ChEMBL:15916425 "PubMed citation" is_a: CHEBI:20702 relationship: has_role CHEBI:53756 [Term] id: CHEBI:421843 name: (-)-carbovir def: "The (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine." [] synonym: "2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R-cis)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:] synonym: "carbovir" RELATED [ChEBI:] synonym: "CBV" RELATED [ChEBI:] synonym: "2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol" RELATED [IUPAC:] synonym: "C11H13N5O2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSYCIGJYCVRRK-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:15887959 "PubMed citation" xref: CiteXplore:18549801 "PubMed citation" xref: ChemIDplus:120443-30-3 "CAS Registry Number" xref: ChEMBL:17373782 "PubMed citation" is_a: CHEBI:202940 relationship: has_role CHEBI:53756 [Term] id: CHEBI:479072 name: 2-aminopurine def: "The parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position." [] synonym: "9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-amino-purine" RELATED [ChEBI:] synonym: "2-amino purine" RELATED [ChEBI:] synonym: "1H-purin-2-amine" RELATED [ChemIDplus:] synonym: "C5H5N5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=MWBWWFOAEOYUST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:452-06-2 "CAS Registry Number" xref: CiteXplore:11120885 "PubMed citation" xref: NIST Chemistry WebBook:452-06-2 "CAS Registry Number" xref: CiteXplore:11540922 "PubMed citation" xref: CiteXplore:18463320 "PubMed citation" xref: Reaxys:5053 "Reaxys Registry Number" xref: CiteXplore:17070518 "PubMed citation" is_a: CHEBI:20702 relationship: has_role CHEBI:35221 [Term] id: CHEBI:20706 name: 6-aminopurines def: "Any compound having 6-aminopurine (adenine) as part of its structure." [] synonym: "6-aminopurines" EXACT [ChEBI:] xref: CiteXplore:7342604 "PubMed citation" xref: CiteXplore:18524423 "PubMed citation" xref: CiteXplore:1646334 "PubMed citation" is_a: CHEBI:22527 [Term] id: CHEBI:29022 name: N-benzyladenine alt_id: CHEBI:42414 alt_id: CHEBI:21881 alt_id: CHEBI:2173 def: "A 6-aminopurine that has formula C12H11N5." [] synonym: "6-[(phenylmethyl)amino]-9H-purine" RELATED [NIST Chemistry WebBook:] synonym: "N(6)-(benzylamino)purine" RELATED [ChemIDplus:] synonym: "N-benzyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytokinin B" RELATED [ChemIDplus:] synonym: "benzyladenine" RELATED [ChemIDplus:] synonym: "6-(benzylamino)purine" RELATED [NIST Chemistry WebBook:] synonym: "6-BAP" RELATED [ChemIDplus:] synonym: "BAP" RELATED [ChemIDplus:] synonym: "N-BENZYL-9H-PURIN-6-AMINE" RELATED [PDBeChem:] synonym: "6-Benzylaminopurine" RELATED [KEGG COMPOUND:] synonym: "N-Benzyladenine" EXACT [KEGG COMPOUND:] synonym: "N6-Benzyladenine" RELATED [KEGG COMPOUND:] synonym: "C12H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C(Nc1ncnc2[nH]cnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:145502 "Gmelin Registry Number" xref: Beilstein:616790 "Beilstein Registry Number" xref: ChEMBL:485067 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1214-39-7 "CAS Registry Number" xref: ChemIDplus:1214-39-7 "CAS Registry Number" xref: PDBeChem:EMU "PDBeChem" xref: KEGG COMPOUND:1214-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C11263 "KEGG COMPOUND" is_a: CHEBI:20706 relationship: has_role CHEBI:23530 relationship: has_role CHEBI:35703 [Term] id: CHEBI:38001 name: 2,6-diaminopurine synonym: "2,6-diaminopurines" RELATED [ChEBI:] is_a: CHEBI:22527 [Term] id: CHEBI:421707 name: abacavir alt_id: CHEBI:193608 alt_id: CHEBI:2360 alt_id: CHEBI:520984 alt_id: CHEBI:525912 alt_id: CHEBI:441792 def: "(1S)-Cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection." [] synonym: "abacavir" RELATED INN [ChemIDplus:] synonym: "{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" RELATED [ChEBI:] synonym: "Abacavir" EXACT [KEGG COMPOUND:] synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16759112 "PubMed citation" xref: CiteXplore:11678376 "PubMed citation" xref: KEGG DRUG:D07057 "KEGG DRUG" xref: Wikipedia:Abacavir "Wikipedia" xref: ChEMBL:15887959 "PubMed citation" xref: CiteXplore:18549801 "PubMed citation" xref: DrugBank:DB01048 "DrugBank" xref: ChEMBL:12781181 "PubMed citation" xref: ChEMBL:16458506 "PubMed citation" xref: KEGG COMPOUND:C07624 "KEGG COMPOUND" xref: KEGG COMPOUND:136470-78-5 "CAS Registry Number" xref: ChemIDplus:136470-78-5 "CAS Registry Number" xref: Beilstein:7493116 "Beilstein Registry Number" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:18029175 "PubMed citation" xref: ChEMBL:17172311 "PubMed citation" xref: ChEMBL:16539393 "PubMed citation" relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 is_a: CHEBI:38001 [Term] id: CHEBI:38934 name: purvalanol synonym: "purvalanols" RELATED [ChEBI:] is_a: CHEBI:38001 [Term] id: CHEBI:47600 name: purvalanol A alt_id: CHEBI:47599 alt_id: CHEBI:38935 def: "A purvalanol that has formula C19H25ClN6O." [] synonym: "(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine" RELATED [ChemIDplus:] synonym: "Purv" RELATED [ChemIDplus:] synonym: "C19H25ClN6O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMXCMJLOPOFPBT-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:131153 "ChEMBL COMPOUND" xref: ChemIDplus:212844-53-6 "CAS Registry Number" xref: Beilstein:8645511 "Beilstein Registry Number" is_a: CHEBI:38934 [Term] id: CHEBI:49840 name: purvalanol B alt_id: CHEBI:38936 alt_id: CHEBI:49839 def: "A purvalanol that has formula C20H25ClN6O3." [] synonym: "2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid" RELATED [IUPAC:] synonym: "PURVALANOL" RELATED [PDBeChem:] synonym: "C20H25ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKDXRFMOHZVXSG-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:131152 "ChEMBL COMPOUND" xref: Beilstein:8653450 "Beilstein Registry Number" xref: PDBeChem:PVB "PDBeChem" is_a: CHEBI:38934 relationship: has_role CHEBI:37699 [Term] id: CHEBI:38937 name: aminopurvalanol def: "A purvalanol that has formula C19H26ClN7O." [] synonym: "(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "aminopurvalanol A" RELATED [ChEBI:] synonym: "C19H26ClN7O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAMROQQYRRQPDL-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9293320 "Beilstein Registry Number" xref: ChEMBL:131364 "ChEMBL COMPOUND" is_a: CHEBI:38934 relationship: has_role CHEBI:37699 [Term] id: CHEBI:25810 name: oxopurine synonym: "oxopurines" RELATED [ChEBI:] is_a: CHEBI:26401 [Term] id: CHEBI:27226 name: uric acid synonym: "lithic acid" RELATED [ChemIDplus:] synonym: "2,6,8-trihydroxypurine" RELATED [ChemIDplus:] synonym: "Harnsaeure" RELATED [ChEBI:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:69-93-2 "CAS Registry Number" is_a: CHEBI:25810 relationship: is_conjugate_acid_of CHEBI:30848 [Term] id: CHEBI:17775 name: 7,9-dihydro-1H-purine-2,6,8(3H)-trione alt_id: CHEBI:9885 alt_id: CHEBI:46455 def: "An uric acid that has formula C5H4N4O3." [] synonym: "2,6,8-trioxypurine" RELATED [NIST Chemistry WebBook:] synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,8-trioxopurine" RELATED [NIST Chemistry WebBook:] synonym: "purine-2,6,8(1H,3H,9H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "Urate" RELATED [KEGG COMPOUND:] synonym: "Uric acid" RELATED [KEGG COMPOUND:] synonym: "URIC ACID" RELATED [PDBeChem:] synonym: "C5H4N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:156158 "Beilstein Registry Number" xref: Gmelin:241332 "Gmelin Registry Number" xref: NIST Chemistry WebBook:69-93-2 "CAS Registry Number" xref: ChEMBL:149476 "ChEMBL COMPOUND" xref: KEGG COMPOUND:69-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C00366 "KEGG COMPOUND" xref: PDBeChem:URC "PDBeChem" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46811 name: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one def: "An uric acid that has formula C5H4N4O3." [] synonym: "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2[nH]c(=O)[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1111913 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46814 name: 9H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "9H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2nc(O)[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:882687 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46817 name: 7H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "7H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2[nH]c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:882682 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:17775 relationship: is_conjugate_acid_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46823 name: 1H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "1H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c(O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8620579 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:49051 name: 5,7-dihydro-1H-purine-2,6,8(9H)-trione def: "An uric acid that has formula C5H4N4O3." [] synonym: "5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2C(=O)NC(=O)N=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=KLMXEVHMXUCFEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:17775 [Term] id: CHEBI:18072 name: 5-hydroxyisouric acid alt_id: CHEBI:2074 alt_id: CHEBI:12137 alt_id: CHEBI:20588 def: "5,7-Dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group." [] synonym: "5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxyisourate" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC12NC(=O)NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LTQYPAVLAYVKTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5949568 "Beilstein Registry Number" xref: KEGG COMPOUND:C11821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49051 is_a: CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:59562 [Term] id: CHEBI:62589 name: 6-hydroxy-1H-purine-2,8(7H,9H)-dione def: "A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6." [] synonym: "6-hydroxy-1H-purine-2,8(7H,9H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1[nH]c(=O)nc2[nH]c(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:62585 [Term] id: CHEBI:17368 name: hypoxanthine alt_id: CHEBI:24762 alt_id: CHEBI:14431 alt_id: CHEBI:43237 alt_id: CHEBI:5841 def: "A purine nucleobase that consists of purine bearing an oxo substiuent at position 6." [] synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "Hyp" RELATED [CBN:] synonym: "purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "6-oxopurine" RELATED [NIST Chemistry WebBook:] synonym: "6(1H)-purinone" RELATED [NIST Chemistry WebBook:] synonym: "HYPOXANTHINE" EXACT [PDBeChem:] synonym: "Hypoxanthine" EXACT [KEGG COMPOUND:] synonym: "Purine-6-ol" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:68-94-0 "CAS Registry Number" xref: Reaxys:5811 "Reaxys Registry Number" xref: Beilstein:5811 "Beilstein Registry Number" xref: CiteXplore:14253484 "PubMed citation" xref: Gmelin:464558 "Gmelin Registry Number" xref: ChemIDplus:68-94-0 "CAS Registry Number" xref: ChEMBL:464746 "ChEMBL COMPOUND" xref: Wikipedia:Hypoxanthine "Wikipedia" xref: PDBeChem:HPA "PDBeChem" xref: KEGG COMPOUND:C00262 "KEGG COMPOUND" xref: KEGG COMPOUND:68-94-0 "CAS Registry Number" is_a: CHEBI:25810 is_a: CHEBI:26386 [Term] id: CHEBI:15318 name: xanthine synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26386 is_a: CHEBI:25810 [Term] id: CHEBI:25348 name: methylxanthine synonym: "methylxanthines" RELATED [ChEBI:] is_a: CHEBI:26385 relationship: has_functional_parent CHEBI:15318 [Term] id: CHEBI:23818 name: dimethylxanthine synonym: "dimethylxanthines" RELATED [ChEBI:] is_a: CHEBI:25348 [Term] id: CHEBI:25858 name: 1,7-dimethylxanthine alt_id: CHEBI:34067 def: "A dimethylxanthine having the two methyl groups located at positions 1 and 7." [] synonym: "1,7-dimethylxanthine" EXACT [UniProt:] synonym: "1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Paraxanthine" RELATED [KEGG COMPOUND:] synonym: "3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:] synonym: "p-Xanthine" RELATED [ChemIDplus:] synonym: "1,7-Dimethylxanthine" EXACT [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2[nH]c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20853468 "PubMed citation" xref: CiteXplore:7920690 "PubMed citation" xref: CiteXplore:3371146 "PubMed citation" xref: CiteXplore:1128545 "PubMed citation" xref: CiteXplore:10593655 "PubMed citation" xref: CiteXplore:20614853 "PubMed citation" xref: CiteXplore:7977734 "PubMed citation" xref: CiteXplore:10572151 "PubMed citation" xref: CiteXplore:21380987 "PubMed citation" xref: CiteXplore:2882985 "PubMed citation" xref: CiteXplore:8529334 "PubMed citation" xref: CiteXplore:3798364 "PubMed citation" xref: CiteXplore:10416066 "PubMed citation" xref: CiteXplore:11090584 "PubMed citation" xref: ChEMBL:286692 "ChEMBL COMPOUND" xref: CiteXplore:20004571 "PubMed citation" xref: CiteXplore:10877011 "PubMed citation" xref: MetaCyc:1-7-DIMETHYLXANTHINE "MetaCyc" xref: KEGG COMPOUND:611-59-6 "CAS Registry Number" xref: Reaxys:197907 "Reaxys Registry Number" xref: CiteXplore:12110375 "PubMed citation" xref: CiteXplore:17655324 "PubMed citation" xref: CiteXplore:16870158 "PubMed citation" xref: CiteXplore:9920286 "PubMed citation" xref: KEGG COMPOUND:C13747 "KEGG COMPOUND" xref: CiteXplore:18621927 "PubMed citation" xref: ChemIDplus:611-59-6 "CAS Registry Number" is_a: CHEBI:23818 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:35337 [Term] id: CHEBI:28946 name: theobromine alt_id: CHEBI:26939 alt_id: CHEBI:39914 alt_id: CHEBI:9521 def: "A dimethylxanthine that has formula C7H8N4O2." [] synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Theobromin" RELATED [ChEBI:] synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "theobromine" EXACT [ChEBI:] synonym: "theobromine" EXACT [UniProt:] synonym: "3,7-dimethylpurine-2,6-dione" RELATED [DrugBank:] synonym: "3,7-dimethylxanthine" RELATED [ChEBI:] synonym: "THEOBROMINE" EXACT [PDBeChem:] synonym: "Theobromine" EXACT [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2n(C)c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-67-0 "CAS Registry Number" xref: Gmelin:143367 "Gmelin Registry Number" xref: DrugBank:DB01412 "DrugBank" xref: NIST Chemistry WebBook:83-67-0 "CAS Registry Number" xref: ChEMBL:255584 "ChEMBL COMPOUND" xref: Beilstein:16464 "Beilstein Registry Number" xref: PDBeChem:37T "PDBeChem" xref: KEGG COMPOUND:C07480 "KEGG COMPOUND" xref: KEGG COMPOUND:83-67-0 "CAS Registry Number" is_a: CHEBI:23818 [Term] id: CHEBI:28177 name: theophylline alt_id: CHEBI:45950 alt_id: CHEBI:26940 alt_id: CHEBI:9523 def: "A dimethylxanthine that has formula C7H8N4O2." [] synonym: "Theolair" RELATED BRAND_NAME [KEGG DRUG:] synonym: "theophylline anhydrous" RELATED [ChemIDplus:] synonym: "Respbid" RELATED BRAND_NAME [ChemIDplus:] synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Uniphyl" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Theo-Dur" RELATED BRAND_NAME [ChemIDplus:] synonym: "Elixophyllin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "theophylline" EXACT [ChEBI:] synonym: "Theophyllin" RELATED [ChemIDplus:] synonym: "THEOPHYLLINE" EXACT [PDBeChem:] synonym: "1,3-Dimethylxanthine" RELATED [KEGG COMPOUND:] synonym: "Theophylline" EXACT [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-55-9 "CAS Registry Number" xref: Wikipedia:Theophylline "Wikipedia" xref: ChEMBL:481693 "ChEMBL COMPOUND" xref: Beilstein:13463 "Beilstein Registry Number" xref: Gmelin:51226 "Gmelin Registry Number" xref: DrugBank:DB00277 "DrugBank" xref: NIST Chemistry WebBook:58-55-9 "CAS Registry Number" xref: PDBeChem:TEP "PDBeChem" xref: KEGG DRUG:D00371 "KEGG DRUG" xref: KEGG COMPOUND:58-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C07130 "KEGG COMPOUND" is_a: CHEBI:23818 [Term] id: CHEBI:27134 name: trimethylxanthine synonym: "trimethylxanthines" RELATED [ChEBI:] is_a: CHEBI:25348 [Term] id: CHEBI:27732 name: caffeine alt_id: CHEBI:3295 alt_id: CHEBI:22982 alt_id: CHEBI:41472 def: "A trimethylxanthine that has formula C8H10N4O2." [] synonym: "Thein" RELATED [ChemIDplus:] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR:] synonym: "Coffein" RELATED [ChemIDplus:] synonym: "theine" RELATED [NIST Chemistry WebBook:] synonym: "methyltheobromine" RELATED [IUPHAR:] synonym: "Koffein" RELATED [ChemIDplus:] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST Chemistry WebBook:] synonym: "mateina" RELATED [ChemIDplus:] synonym: "cafeina" RELATED [ChemIDplus:] synonym: "teina" RELATED [ChEBI:] synonym: "7-methyltheophylline" RELATED [NIST Chemistry WebBook:] synonym: "1,3,7-trimethylxanthine" RELATED [NIST Chemistry WebBook:] synonym: "cafeine" RELATED [ChEBI:] synonym: "anhydrous caffeine" RELATED [KEGG DRUG:] synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus:] synonym: "guaranine" RELATED [IUPHAR:] synonym: "1-methyltheobromine" RELATED [ChemIDplus:] synonym: "Caffeine" EXACT [KEGG COMPOUND:] synonym: "CAFFEINE" EXACT [PDBeChem:] synonym: "C8H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:17705 "Beilstein Registry Number" xref: DrugBank:DB00201 "DrugBank" xref: NIST Chemistry WebBook:58-08-2 "CAS Registry Number" xref: ChEMBL:116485 "ChEMBL COMPOUND" xref: Gmelin:103040 "Gmelin Registry Number" xref: ChemIDplus:58-08-2 "CAS Registry Number" xref: KEGG DRUG:D00528 "KEGG DRUG" xref: Wikipedia:Caffeine "Wikipedia" xref: KEGG COMPOUND:C07481 "KEGG COMPOUND" xref: KEGG COMPOUND:58-08-2 "CAS Registry Number" xref: PDBeChem:CFF "PDBeChem" relationship: has_role CHEBI:35337 relationship: has_role CHEBI:38809 is_a: CHEBI:27134 relationship: has_role CHEBI:25435 [Term] id: CHEBI:53115 name: 8-(3-chlorostyryl)caffeine def: "Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group." [] synonym: "CSC" RELATED [ChEBI:] synonym: "8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c(\\C=C\\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWFIUAVMCNYPG-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8153842 "Beilstein Registry Number" xref: SUBMITTER:147700-11-6 "CAS Registry Number" xref: ChEMBL:136540 "ChEMBL COMPOUND" is_a: CHEBI:27134 relationship: has_functional_parent CHEBI:27732 relationship: has_role CHEBI:53121 relationship: has_role CHEBI:38623 [Term] id: CHEBI:62206 name: monomethylxanthine is_a: CHEBI:25348 [Term] id: CHEBI:62205 name: 3-methylxanthine def: "A monomethylxanthine having the methyl group located at the 3-position." [] synonym: "3-methylxanthines" RELATED [ChEBI:] is_a: CHEBI:62206 [Term] id: CHEBI:62207 name: 3-methyl-9H-xanthine def: "A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position." [] synonym: "3-methyl-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-3,7(9)-dihydro-purine-2,6-dione" RELATED [ChEBI:] synonym: "3 MX" RELATED [ChemIDplus:] synonym: "3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione" RELATED [ChEBI:] synonym: "3-Methylxanthine" RELATED [ChemIDplus:] synonym: "3,9-dihydro-3-methyl-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "2-oxo-3-methylhypoxanthine" RELATED [ChEBI:] synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c2[nH]cnc2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7503772 "PubMed citation" xref: CiteXplore:8641328 "PubMed citation" xref: CiteXplore:7632164 "PubMed citation" xref: ChemIDplus:1076-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C16357 "KEGG COMPOUND" xref: MetaCyc:RXN-11546 "MetaCyc" xref: ChEMBL:126089 "ChEMBL COMPOUND" xref: CiteXplore:2576447 "PubMed citation" xref: Reaxys:612099 "Reaxys Registry Number" xref: CiteXplore:1676739 "PubMed citation" xref: CiteXplore:10579878 "PubMed citation" xref: CiteXplore:11465391 "PubMed citation" is_a: CHEBI:62205 relationship: has_role CHEBI:25212 relationship: is_tautomer_of CHEBI:62208 [Term] id: CHEBI:62208 name: 3-methyl-7H-xanthine def: "A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position." [] synonym: "3-methylxanthine" RELATED [UniProt:] synonym: "3-methyl-3,7(9)-dihydro-purine-2,6-dione" RELATED [ChEBI:] synonym: "3-methylxanthine" RELATED [ChEBI:] synonym: "3-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-demethyltheophylline" RELATED [ChEBI:] synonym: "3,7-dihydro-3-methyl-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:180944 "Reaxys Registry Number" xref: CiteXplore:20406814 "PubMed citation" xref: MetaCyc:RXN-11546 "MetaCyc" xref: CiteXplore:9661016 "PubMed citation" xref: CiteXplore:87994895 "PubMed citation" xref: CiteXplore:20214401 "PubMed citation" xref: CiteXplore:9127436 "PubMed citation" xref: CiteXplore:10411473 "PubMed citation" xref: CiteXplore:16870158 "PubMed citation" xref: CiteXplore:14681347 "PubMed citation" xref: CiteXplore:7735255 "PubMed citation" xref: CiteXplore:18621927 "PubMed citation" xref: CiteXplore:11719727 "PubMed citation" xref: CiteXplore:9517388 "PubMed citation" is_a: CHEBI:62205 relationship: has_role CHEBI:25212 relationship: is_tautomer_of CHEBI:62207 [Term] id: CHEBI:17712 name: 9H-xanthine alt_id: CHEBI:10059 alt_id: CHEBI:27317 alt_id: CHEBI:46377 def: "A xanthine that has formula C5H4N4O2." [] synonym: "Xan" RELATED [CBN:] synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dihydroxypurine" RELATED [NIST Chemistry WebBook:] synonym: "9H-purine-2,6-(1H,3H)-dione" RELATED [ChemIDplus:] synonym: "purine-2(3H),6(1H)-dione" RELATED [ChemIDplus:] synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" RELATED [ChemIDplus:] synonym: "Xanthine" RELATED [KEGG COMPOUND:] synonym: "XANTHINE" RELATED [PDBeChem:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]c2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69-89-6 "CAS Registry Number" xref: ChEMBL:464691 "ChEMBL COMPOUND" xref: Gmelin:913730 "Gmelin Registry Number" xref: Beilstein:609330 "Beilstein Registry Number" xref: NIST Chemistry WebBook:69-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00385 "KEGG COMPOUND" xref: KEGG COMPOUND:69-89-6 "CAS Registry Number" xref: PDBeChem:XAN "PDBeChem" is_a: CHEBI:15318 relationship: is_tautomer_of CHEBI:48517 [Term] id: CHEBI:43253 name: 3-isobutyl-1-methyl-9H-xanthine def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." [] synonym: "1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "3-ISOBUTYL-1-METHYLXANTHINE" RELATED [PDBeChem:] synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:IBM "PDBeChem" xref: Beilstein:3555164 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17712 relationship: is_tautomer_of CHEBI:34795 is_a: CHEBI:48518 [Term] id: CHEBI:48517 name: 7H-xanthine def: "A xanthine that has formula C5H4N4O2." [] synonym: "3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]c2nc[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:142613 "Gmelin Registry Number" xref: Beilstein:8733 "Beilstein Registry Number" is_a: CHEBI:15318 relationship: is_tautomer_of CHEBI:17712 [Term] id: CHEBI:34795 name: 3-isobutyl-1-methyl-7H-xanthine def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." [] synonym: "3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "3-Isobutyl-1-methyxanthine" RELATED [KEGG COMPOUND:] synonym: "1-methyl-3-isobutylxanthine" RELATED [ChemIDplus:] synonym: "IBMX" RELATED [KEGG COMPOUND:] synonym: "1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isobutyl-1-methylxanthine" RELATED [IUPHAR:] synonym: "1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "C10H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:247859 "Beilstein Registry Number" xref: KEGG COMPOUND:C13708 "KEGG COMPOUND" xref: ChemIDplus:28822-58-4 "CAS Registry Number" xref: ChEMBL:108738 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:48517 relationship: is_tautomer_of CHEBI:43253 is_a: CHEBI:48518 [Term] id: CHEBI:48991 name: 7-methylxanthine def: "An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group." [] synonym: "Heteroxanthine" RELATED [ChemIDplus:] synonym: "7-Methylxanthin" RELATED [ChemIDplus:] synonym: "3,7-dihydro-7-methyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "7-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Heteroxanthin" RELATED [ChemIDplus:] synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:552-62-5 "CAS Registry Number" xref: KEGG COMPOUND:552-62-5 "CAS Registry Number" xref: Beilstein:171027 "Beilstein Registry Number" xref: KEGG COMPOUND:C16353 "KEGG COMPOUND" xref: MetaCyc:7-METHYLXANTHINE "MetaCyc" xref: CiteXplore:4196487 "PubMed citation" xref: ChEMBL:287022 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:552-62-5 "CAS Registry Number" xref: Reaxys:171027 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:48517 is_a: CHEBI:25810 [Term] id: CHEBI:48518 name: 3-isobutyl-1-methylxanthine def: "An oxopurine that is xanthine which is substituted at positions 1 and 3 by methyl and isobutyl groups, respectively." [] synonym: "IBMX" RELATED [IUPHAR:] synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:15318 is_a: CHEBI:25810 [Term] id: CHEBI:126237 name: enprofylline alt_id: CHEBI:665397 def: "Xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy." [] synonym: "3-propyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dihydro-3-propyl-1H-purine-2,6-dione" RELATED [ChemIDplus:] synonym: "enprofilina" RELATED INN [ChemIDplus:] synonym: "enprofylline" RELATED INN [ChemIDplus:] synonym: "enprofyllinum" RELATED INN [ChemIDplus:] synonym: "3-Propyl-3,7-dihydro-purine-2,6-dione" RELATED [ChEMBL:] synonym: "3-n-propylxanthine" RELATED [DrugBank:] synonym: "3-propylxanthine" RELATED [ChemIDplus:] synonym: "Enprofylline" EXACT [ChEMBL:] synonym: "C8H10N4O2" RELATED FORMULA [ChEBI:] synonym: "CCCn1c2nc[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SIQPXVQCUCHWDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04006 "KEGG DRUG" xref: KEGG DRUG:41078-02-8 "CAS Registry Number" xref: DrugBank:DB00824 "DrugBank" xref: Beilstein:4189165 "Beilstein Registry Number" xref: ChemIDplus:41078-02-8 "CAS Registry Number" is_a: CHEBI:25810 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 [Term] id: CHEBI:691622 name: 1,3,7-trimethyluric acid def: "An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups." [] synonym: "1,3,7-trimethyluric acid" EXACT [UniProt:] synonym: "7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione" RELATED [ChemIDplus:] synonym: "1,3,7-trimethylurate" RELATED [ChEBI:] synonym: "1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxy-caffeine" RELATED [ChEBI:] synonym: "1,3,7-Trimethyluric acid" EXACT [ChEMBL:] synonym: "C8H10N4O3" RELATED FORMULA [ChEBI:] synonym: "Cn1c2[nH]c(=O)n(C)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BYXCFUMGEBZDDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17981969 "PubMed citation" xref: KEGG COMPOUND:C16361 "KEGG COMPOUND" xref: ChemIDplus:5415-44-1 "CAS Registry Number" xref: Reaxys:20503 "Reaxys Registry Number" xref: KEGG COMPOUND:5415-44-1 "CAS Registry Number" is_a: CHEBI:25810 [Term] id: CHEBI:62462 name: isoguanine def: "An oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group." [] synonym: "2-oxoadenine" RELATED [ChEBI:] synonym: "6-amino-1,3-dihydro-2H-purin-2-one" RELATED [ChemIDplus:] synonym: "6-amino-3,7-dihydro-purin-2-one" RELATED [ChEBI:] synonym: "2-hydroxyadenine" RELATED [ChEBI:] synonym: "6-amino-3,9-dihydro-2H-purin-2-one" RELATED [IUPAC:] synonym: "6-amino-9H-purin-2-ol" RELATED [IUPAC:] synonym: "6-amino-7H-purin-2-ol" RELATED [IUPAC:] synonym: "6-amino-3,7-dihydro-2H-purin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(=O)[nH]c2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=DRAVOWXCEBXPTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:151787 "Reaxys Registry Number" xref: CiteXplore:14709079 "PubMed citation" xref: CiteXplore:8841637 "PubMed citation" xref: CiteXplore:9726918 "PubMed citation" xref: CiteXplore:14615972 "PubMed citation" xref: CiteXplore:1018622 "PubMed citation" xref: ChEMBL:584591 "ChEMBL COMPOUND" xref: ChemIDplus:3373-53-3 "CAS Registry Number" is_a: CHEBI:25810 [Term] id: CHEBI:26385 name: purine alkaloid synonym: "purine alkaloids" RELATED [ChEBI:] is_a: CHEBI:26401 is_a: CHEBI:22315 [Term] id: CHEBI:26386 name: purine nucleobase synonym: "purine bases" RELATED [ChEBI:] synonym: "purine nucleobases" RELATED [ChEBI:] synonym: "purine nucleobase" EXACT [ChEBI:] xref: KEGG COMPOUND:C15587 "KEGG COMPOUND" is_a: CHEBI:26401 is_a: CHEBI:18282 [Term] id: CHEBI:35666 name: thiopurine alt_id: CHEBI:26974 alt_id: CHEBI:35665 synonym: "thiopurines" RELATED [ChEBI:] synonym: "sulfanylpurines" RELATED [ChEBI:] synonym: "mercaptopurines" RELATED [ChEBI:] is_a: CHEBI:16385 is_a: CHEBI:26401 [Term] id: CHEBI:28279 name: 6-methylthiopurine alt_id: CHEBI:9564 alt_id: CHEBI:26973 def: "A thiopurine that has formula C6H6N4S." [] synonym: "6-Methylmercaptopurine" RELATED [ChemIDplus:] synonym: "6-(methylsulfanyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylthiopurine" EXACT [KEGG COMPOUND:] synonym: "Thiopurine S-methylether" RELATED [KEGG COMPOUND:] synonym: "6-methylthiopurine" EXACT [ChEBI:] synonym: "C6H6N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=UIJIQXGRFSPYQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:293446 "ChEMBL COMPOUND" xref: KEGG COMPOUND:50-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C03542 "KEGG COMPOUND" is_a: CHEBI:35666 [Term] id: CHEBI:50667 name: mercaptopurine def: "A purine that has formula C5H4N4S." [] synonym: "Mercapurin" RELATED [DrugBank:] synonym: "Purinethol" RELATED BRAND_NAME [DrugBank:] synonym: "mercaptopurine" RELATED INN [ChEBI:] synonym: "1,7-dihydro-6H-purine-6-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-MP" RELATED [ChemIDplus:] synonym: "6 MP" RELATED [ChemIDplus:] synonym: "6-Mercaptopurine" RELATED [ChemIDplus:] synonym: "Mercaptopurina" RELATED INN [ChemIDplus:] synonym: "Puri-Nethol" RELATED BRAND_NAME [DrugBank:] synonym: "6-Thioxopurine" RELATED [ChemIDplus:] synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:] synonym: "mercaptopurinum" RELATED INN [ChemIDplus:] synonym: "C5H4N4S" RELATED FORMULA [ChEBI:] synonym: "S=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01033 "DrugBank" xref: ChemIDplus:50-44-2 "CAS Registry Number" xref: Beilstein:132916 "Beilstein Registry Number" xref: Patent:US2721866 "Patent" xref: Patent:US2697709 "Patent" is_a: CHEBI:26401 relationship: has_role CHEBI:35610 relationship: is_tautomer_of CHEBI:2208 [Term] id: CHEBI:59771 name: 8-chlorotheophylline def: "1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine." [] synonym: "8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:] synonym: "1,3-dimethyl-8-chloroxanthine" RELATED [ChemIDplus:] synonym: "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYIGNEOBDRVTHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:203068 "Reaxys Registry Number" xref: Beilstein:203068 "Beilstein Registry Number" xref: ChemIDplus:85-18-7 "CAS Registry Number" is_a: CHEBI:26401 is_a: CHEBI:36683 relationship: is_conjugate_acid_of CHEBI:59778 relationship: has_role CHEBI:35337 [Term] id: CHEBI:40274 name: 6-methylpurine alt_id: CHEBI:63089 def: "Purine bearing a methyl substituent at position 6." [] synonym: "6-methyl-7H-purine" RELATED [DrugBank:] synonym: "6-methyl-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-1H-purine" RELATED [ChemIDplus:] synonym: "C6H6N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SYMHUEFSSMBHJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:201962 "ChEMBL COMPOUND" xref: ChemIDplus:2004-03-7 "CAS Registry Number" xref: CiteXplore:14253484 "PubMed citation" xref: NIST Chemistry WebBook:2004-03-7 "CAS Registry Number" xref: DrugBank:DB02113 "DrugBank" xref: Reaxys:607866 "Reaxys Registry Number" is_a: CHEBI:26401 relationship: has_role CHEBI:63090 [Term] id: CHEBI:63091 name: 9-methylpurine def: "Purine bearing a methyl substituent at position 6." [] synonym: "N(9)-methylpurine" RELATED [ChEBI:] synonym: "9-methyl-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N4" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2cncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VRZWCYZJGUYTKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:20427-22-9 "CAS Registry Number" xref: CiteXplore:14253484 "PubMed citation" xref: ChemIDplus:20427-22-9 "CAS Registry Number" xref: Reaxys:4668 "Reaxys Registry Number" is_a: CHEBI:26401 [Term] id: CHEBI:22728 name: benzopyrrole synonym: "benzopyrroles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38180 [Term] id: CHEBI:24828 name: indoles def: "Any compound containing an indole skeleton." [] is_a: CHEBI:22728 [Term] id: CHEBI:38631 name: aminoalkylindole alt_id: CHEBI:24792 alt_id: CHEBI:22503 synonym: "aminoalkylindoles" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:28948 name: gramine alt_id: CHEBI:5531 alt_id: CHEBI:24428 is_a: CHEBI:38631 is_a: CHEBI:38958 [Term] id: CHEBI:28437 name: 2-(2-aminoethyl)indole alt_id: CHEBI:19407 alt_id: CHEBI:962 is_a: CHEBI:38631 [Term] id: CHEBI:24702 name: hydroxyindole synonym: "hydroxyindoles" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:23781 name: dihydroxyindole is_a: CHEBI:24702 [Term] id: CHEBI:17828 name: 2,3-dihydroxyindole alt_id: CHEBI:19322 alt_id: CHEBI:886 alt_id: CHEBI:11429 def: "A dihydroxyindole that has formula C8H7NO2." [] synonym: "1H-indole-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1[nH]c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGNRLPTYNKQQDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02775 "KEGG COMPOUND" is_a: CHEBI:23781 [Term] id: CHEBI:27404 name: 5,6-dihydroxyindole alt_id: CHEBI:39961 alt_id: CHEBI:20514 alt_id: CHEBI:2002 def: "A dihydroxyindole that has formula C8H7NO2." [] synonym: "1H-indole-5,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dopamine lutine" RELATED [ChemIDplus:] synonym: "DHI" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2cc[nH]c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3131-52-0 "CAS Registry Number" xref: ChEMBL:248466 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C05578 "KEGG COMPOUND" is_a: CHEBI:23781 [Term] id: CHEBI:2003 name: 5,6-dihydroxyindole-2-carboxylic acid def: "A dihydroxyindole that has formula C9H7NO4." [] synonym: "5,6-dihydroxy-2-indolecarboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydroxyindole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "DHICA" RELATED [KEGG COMPOUND:] synonym: "DHI2C" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-2-indolylcarboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-DHICA" RELATED [ChemIDplus:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc2cc(O)c(O)cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04185 "KEGG COMPOUND" xref: Beilstein:168167 "Beilstein Registry Number" xref: ChemIDplus:4790-08-3 "CAS Registry Number" xref: ChEMBL:521605 "ChEMBL COMPOUND" is_a: CHEBI:23781 relationship: is_conjugate_acid_of CHEBI:16875 relationship: is_tautomer_of CHEBI:49108 [Term] id: CHEBI:28254 name: 3-hydroxy-3-methyloxindole alt_id: CHEBI:1600 alt_id: CHEBI:20130 def: "A methylindole that has formula C9H9NO2." [] synonym: "3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methyloxindole" EXACT [ChemIDplus:] synonym: "1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one" RELATED [ChemIDplus:] synonym: "3-Methyldioxyindole" RELATED [KEGG COMPOUND:] synonym: "C9H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XCHBYBKNFIOSBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:133676 "Beilstein Registry Number" xref: ChemIDplus:3040-34-4 "CAS Registry Number" xref: KEGG COMPOUND:C05834 "KEGG COMPOUND" is_a: CHEBI:38460 is_a: CHEBI:38459 is_a: CHEBI:24702 [Term] id: CHEBI:28536 name: 3-hydroxyindolin-2-one alt_id: CHEBI:18919 alt_id: CHEBI:521 def: "A hydroxyindole that has formula C8H7NO2." [] synonym: "3-hydroxyindolin-2-one" EXACT [UniProt:] synonym: "3-hydroxy-2-indolinone" RELATED [ChemIDplus:] synonym: "3-hydroxy-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyoxindole" RELATED [ChemIDplus:] synonym: "3-Hydroxy-indolin-2-one" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydro-3-hydroxy-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "Dioxindole" RELATED [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=SGZFJWQQBHYNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:131835 "Beilstein Registry Number" xref: Beilstein:82628 "Beilstein Registry Number" xref: ChemIDplus:61-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C11130 "KEGG COMPOUND" xref: KEGG COMPOUND:61-71-2 "CAS Registry Number" is_a: CHEBI:24702 is_a: CHEBI:38459 [Term] id: CHEBI:50157 name: (5-hydroxyindol-3-yl)acetaldehyde alt_id: CHEBI:20583 alt_id: CHEBI:2070 def: "An indoleacetaldehyde that has formula C10H9NO2." [] synonym: "5-Hydroxyindoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxyindole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "5-Hial" RELATED [ChemIDplus:] synonym: "(5-hydroxy-1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2[nH]cc(CC=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05634 "KEGG COMPOUND" xref: ChemIDplus:1892-21-3 "CAS Registry Number" is_a: CHEBI:24823 is_a: CHEBI:24702 [Term] id: CHEBI:17840 name: indoxyl alt_id: CHEBI:14455 alt_id: CHEBI:24830 alt_id: CHEBI:5919 def: "A hydroxyindole that has formula C8H7NO." [] synonym: "1H-indol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indol-3-ol" RELATED [ChEBI:] synonym: "Indoxyl" EXACT [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:480-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C05658 "KEGG COMPOUND" is_a: CHEBI:24702 [Term] id: CHEBI:24797 name: indole phytoalexin synonym: "indole phytoalexins" RELATED [ChEBI:] is_a: CHEBI:24828 relationship: has_role CHEBI:26115 [Term] id: CHEBI:38130 name: brussalexin A def: "A monothiocarbamic ester that has formula C13H14N2OS." [] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1H-indol-3-ylmethyl) allylthiocarbamate" RELATED [ChEBI:] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate" RELATED [IUPAC:] synonym: "C13H14N2OS" RELATED FORMULA [ChEBI:] synonym: "C=CCNC(=O)SCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OBOJQFIBBALTIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38128 is_a: CHEBI:24797 [Term] id: CHEBI:38119 name: brassinin def: "A dithiocarbamic ester that has formula C11H12N2S2." [] synonym: "Brassinine" RELATED [ChemIDplus:] synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" RELATED [IUPAC:] synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2S2" RELATED FORMULA [ChEBI:] synonym: "CSC(=S)NCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=QYKQWFZDEDFELK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3611293 "Beilstein Registry Number" xref: ChEMBL:469220 "ChEMBL COMPOUND" xref: ChemIDplus:105748-59-2 "CAS Registry Number" is_a: CHEBI:38129 is_a: CHEBI:24797 [Term] id: CHEBI:24821 name: indolyl carbohydrate synonym: "indolyl carbohydrates" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:63299 [Term] id: CHEBI:16700 name: indican alt_id: CHEBI:14438 alt_id: CHEBI:5895 def: "An indolyl carbohydrate that has formula C14H17NO6." [] synonym: "1H-indol-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Indican" EXACT [KEGG COMPOUND:] synonym: "Indican, plant" RELATED [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVARCVCWNFACQC-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08481 "KEGG COMPOUND" xref: KEGG COMPOUND:487-60-5 "CAS Registry Number" is_a: CHEBI:24821 is_a: CHEBI:22798 [Term] id: CHEBI:64944 name: ascorbigen synonym: "OC1COC2(O)C1OC(=O)C2(O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMSJCIOTCFHSIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24821 relationship: has_role CHEBI:26619 [Term] id: CHEBI:65017 name: dihydroascorbigen hexoside synonym: "[H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)OC1OC(CO)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12?,13-,14?,15?,16?,17+,18+,19?,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYKGRASPXUUIKX-ANAHQTIESA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:26619 is_a: CHEBI:24821 [Term] id: CHEBI:24829 name: indolones is_a: CHEBI:24828 [Term] id: CHEBI:24793 name: indoledione synonym: "C8H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24829 [Term] id: CHEBI:27539 name: isatin alt_id: CHEBI:43625 alt_id: CHEBI:24879 alt_id: CHEBI:5978 def: "The 2,3-diketo derivative of indole." [] synonym: "1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "ISATIN" EXACT [PDBeChem:] synonym: "Isatin" EXACT [KEGG COMPOUND:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1Nc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91-56-5 "CAS Registry Number" xref: Beilstein:383659 "Beilstein Registry Number" xref: ChEMBL:294889 "ChEMBL COMPOUND" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:19834914 "PubMed citation" xref: NIST Chemistry WebBook:91-56-5 "CAS Registry Number" xref: Gmelin:165206 "Gmelin Registry Number" xref: PDBeChem:ISN "PDBeChem" xref: KEGG COMPOUND:91-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C11129 "KEGG COMPOUND" is_a: CHEBI:24829 is_a: CHEBI:24793 [Term] id: CHEBI:16050 name: N-acetylisatin alt_id: CHEBI:7206 alt_id: CHEBI:12469 alt_id: CHEBI:21613 def: "An indoledione consisting of isatin carrying an N-acetyl substituent." [] synonym: "1-Acetyl-indole-2,3-dione" RELATED [ChemIDplus:] synonym: "Acetylisatin" RELATED [ChemIDplus:] synonym: "1-Acetylisatin" RELATED [ChemIDplus:] synonym: "1-acetyl-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylisatin" EXACT [KEGG COMPOUND:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N1C(=O)C(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LPGDEHBASRKTDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:471718 "ChEMBL COMPOUND" xref: ChemIDplus:574-17-4 "CAS Registry Number" xref: CiteXplore:17378546 "PubMed citation" xref: Reaxys:144609 "Reaxys Registry Number" xref: CiteXplore:10086325 "PubMed citation" xref: ChemIDplus:144609 "Beilstein Registry Number" xref: CiteXplore:1763945 "PubMed citation" xref: KEGG COMPOUND:C02172 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27539 is_a: CHEBI:24793 [Term] id: CHEBI:59593 name: 5-aminoisatin def: "Isatin substituted at C-5 by an amino group." [] synonym: "5-aminoindoline-2,3-dione" RELATED [ChEBI:] synonym: "5-amino-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6N2O2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,9H2,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NJTNUMGNMGRBNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:131239 "Beilstein Registry Number" xref: CiteXplore:19834914 "PubMed citation" is_a: CHEBI:24793 relationship: has_functional_parent CHEBI:27539 [Term] id: CHEBI:51637 name: indole-4,7-quinone def: "An indoledione that has formula C8H5NO2." [] synonym: "1H-indole-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-4,7-dione" RELATED [ChemIDplus:] synonym: "C8H5NO2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC(=O)c2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMRIWYCCTCNABA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20342-64-7 "CAS Registry Number" xref: Beilstein:1448185 "Beilstein Registry Number" xref: ChEMBL:587309 "ChEMBL COMPOUND" is_a: CHEBI:24793 [Term] id: CHEBI:38459 name: oxindole def: "A compound based on an oxindole skeleton." [] is_a: CHEBI:24829 [Term] id: CHEBI:31697 name: indolin-2-one def: "An indolinone that has formula C8H7NO." [] synonym: "indolin-2-one" EXACT [UniProt:] synonym: "2-oxindole" RELATED [ChemIDplus:] synonym: "oxindole" RELATED [ChEBI:] synonym: "1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroindol-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Indolin-2-one" EXACT [KEGG COMPOUND:] synonym: "2-indolinone" RELATED [NIST Chemistry WebBook:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1Cc2ccccc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JYGFTBXVXVMTGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:159971 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:59-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C12312 "KEGG COMPOUND" xref: Beilstein:114692 "Beilstein Registry Number" xref: ChemIDplus:59-48-3 "CAS Registry Number" xref: Gmelin:637057 "Gmelin Registry Number" is_a: CHEBI:38459 is_a: CHEBI:51625 [Term] id: CHEBI:17920 name: 3-methyleneoxindole alt_id: CHEBI:11859 alt_id: CHEBI:1601 alt_id: CHEBI:20131 def: "An oxindole that has formula C9H7NO." [] synonym: "3-methylene-1,3-dihydro-2H-indol-2-one" RELATED [IUBMB:] synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyleneoxindole" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGXUUWYVUGBMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02796 "KEGG COMPOUND" is_a: CHEBI:38459 [Term] id: CHEBI:17397 name: 3-methyloxindole alt_id: CHEBI:11861 alt_id: CHEBI:1608 alt_id: CHEBI:20137 def: "A methylindole that has formula C9H9NO." [] synonym: "3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-1,3-dihydroindol-2-one" RELATED [IUBMB:] synonym: "1,3-Dihydro-3-methyl-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "3-Methyloxindole" EXACT [KEGG COMPOUND:] synonym: "C9H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=BBZCPUCZKLTAJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1504-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C02366 "KEGG COMPOUND" is_a: CHEBI:38459 is_a: CHEBI:38460 [Term] id: CHEBI:51623 name: indolone synonym: "oxoindole" RELATED [ChEBI:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24829 [Term] id: CHEBI:51629 name: indol-3-one def: "An indolone that has formula C8H5NO." [] synonym: "3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGFUBBNNYLNVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5919954 "Beilstein Registry Number" is_a: CHEBI:51623 [Term] id: CHEBI:51630 name: indol-2-one def: "An indolone that has formula C8H5NO." [] synonym: "2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=c2ccccc2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLOWBMKUIXCOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51623 [Term] id: CHEBI:51631 name: indol-4-one def: "An indolone that has formula C8H5NO." [] synonym: "4H-indol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC=C2N=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCKIKSJECTZLJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51623 [Term] id: CHEBI:51632 name: indol-5-one def: "An indolone that has formula C8H5NO." [] synonym: "5H-indol-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC2=NC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHCVONSEJKYYBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51623 [Term] id: CHEBI:51633 name: indol-6-one def: "An indolone that has formula C8H5NO." [] synonym: "6H-indol-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC2=CC=NC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBXRLVPILRXPNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51623 [Term] id: CHEBI:51634 name: indol-7-one def: "An indolone that has formula C8H5NO." [] synonym: "7H-indol-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC=C2C=CN=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVDGWJRJTOCJTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51623 [Term] id: CHEBI:51625 name: indolinone synonym: "C8H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24829 [Term] id: CHEBI:51628 name: indolin-3-one def: "An indolinone that has formula C8H7NO." [] synonym: "1,2-dihydro-3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "O=C1CNc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIRDJALZRPAZOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:115298 "Beilstein Registry Number" is_a: CHEBI:51625 [Term] id: CHEBI:31695 name: indigocarmine is_a: CHEBI:24828 [Term] id: CHEBI:37989 name: Cy5 dye synonym: "C21H17N2R2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=CC([H])=C1Cc2ccccc2N1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:24828 [Term] id: CHEBI:38039 name: Cy5-bifunctional dye def: "An iminium betaine derived from a Cy5 dye." [] synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H52N4O14S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGIODCZGPVDROX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20701903 "Reaxys Registry Number" is_a: CHEBI:37989 is_a: CHEBI:35285 [Term] id: CHEBI:52003 name: Cy5.5 dye synonym: "C33H29N2R2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccc3ccccc3c2C1(C)C)=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:37989 [Term] id: CHEBI:37987 name: Cy3 dye synonym: "C19H15N2R2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Cc2ccccc2N1[*])C1=[N+]([*])c2ccccc2C1" RELATED SMILES [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:24828 [Term] id: CHEBI:37990 name: Cy3-bifunctional dye zwitterion def: "A Cy3 dye that has formula C43H50N4O14S2." [] synonym: "Cy3 dye" RELATED [ChemIDplus:] synonym: "cyanine dye 3" RELATED [ChemIDplus:] synonym: "Cy 3" RELATED [ChemIDplus:] synonym: "1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50N4O14S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)" RELATED InChI [ChEBI:] synonym: "InChIKey=OHOQEZWSNFNUSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:146397-20-8 "CAS Registry Number" xref: Beilstein:9983652 "Beilstein Registry Number" is_a: CHEBI:37987 relationship: is_conjugate_acid_of CHEBI:38046 is_a: CHEBI:35285 [Term] id: CHEBI:52002 name: Cy3.5 dye synonym: "C31H27N2R2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C)C1=[N+]([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:37987 [Term] id: CHEBI:38460 name: methylindole synonym: "methylindoles" RELATED [ChEBI:] synonym: "methylindole" EXACT [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:9171 name: skatole def: "A methylindole that has formula C9H9N." [] synonym: "3-methyl-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylindole" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-4,5-benzopyrrole" RELATED [ChemIDplus:] synonym: "Skatol" RELATED [ChemIDplus:] synonym: "Skatole" EXACT [KEGG COMPOUND:] synonym: "3-Methylindole" RELATED [KEGG COMPOUND:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83-34-1 "CAS Registry Number" xref: Beilstein:111296 "Beilstein Registry Number" xref: Gmelin:396961 "Gmelin Registry Number" xref: KEGG COMPOUND:C08313 "KEGG COMPOUND" xref: KEGG COMPOUND:83-34-1 "CAS Registry Number" xref: ChemIDplus:83-34-1 "CAS Registry Number" xref: ChEMBL:853677 "ChEMBL COMPOUND" is_a: CHEBI:38460 [Term] id: CHEBI:24823 name: indoleacetaldehyde synonym: "indoleacetaldehydes" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:18086 name: indol-3-ylacetaldehyde alt_id: CHEBI:11477 alt_id: CHEBI:14445 alt_id: CHEBI:5902 alt_id: CHEBI:24798 def: "An indoleacetaldehyde that has formula C10H9NO." [] synonym: "1H-Indole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "indole-3-acetaldehyde" RELATED [UniProt:] synonym: "1H-indol-3-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-3-acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-(Indol-3-yl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Indoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2591-98-2 "CAS Registry Number" xref: Beilstein:121586 "Beilstein Registry Number" xref: KEGG COMPOUND:2591-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00637 "KEGG COMPOUND" is_a: CHEBI:24823 [Term] id: CHEBI:43295 name: indoline alt_id: CHEBI:471711 alt_id: CHEBI:33071 alt_id: CHEBI:43292 def: "An indole that has formula C8H9N." [] synonym: "dihydroindole" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydro-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "INDOLINE" EXACT [PDBeChem:] synonym: "C8H9N" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LPAGFVYQRIESJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17378546 "PubMed citation" xref: Beilstein:111915 "Beilstein Registry Number" xref: Gmelin:27284 "Gmelin Registry Number" xref: NIST Chemistry WebBook:496-15-1 "CAS Registry Number" xref: ChemIDplus:496-15-1 "CAS Registry Number" xref: PDBeChem:IDM "PDBeChem" is_a: CHEBI:24828 [Term] id: CHEBI:27162 name: tryptamines def: "Tryptamine and its substitution derivatives." [] is_a: CHEBI:24828 [Term] id: CHEBI:48274 name: tryptamine alkaloid is_a: CHEBI:27162 is_a: CHEBI:38958 [Term] id: CHEBI:48286 name: N,N-diisopropyltryptamine def: "A tryptamine that has formula C16H24N2." [] synonym: "DIPT" RELATED [ChEBI:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine" RELATED [IUPAC:] synonym: "N,N-diisopropyltryptamine" EXACT [ChemIDplus:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine" RELATED [IUPAC:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "C16H24N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(CCc1c[nH]c2ccccc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRVAAGAZUWXRIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:185763 "Beilstein Registry Number" xref: ChemIDplus:14780-24-6 "CAS Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:46144 name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol def: "A tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer)." [] synonym: "(1S)-1-amino-2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL" EXACT [PDBeChem:] synonym: "C10H12N2O" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNWJSYYPDDQIQV-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TSC "PDBeChem" xref: DrugBank:DB08649 "DrugBank" is_a: CHEBI:27162 [Term] id: CHEBI:48292 name: 5-carboxamidotryptamine def: "A tryptamine that has formula C11H13N3O." [] synonym: "5-Carboxamide tryptamine" RELATED [ChemIDplus:] synonym: "5-Carboxyamidotryptamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-1H-indole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-CT" RELATED [IUPHAR:] synonym: "C11H13N3O" RELATED FORMULA [ChEBI:] synonym: "NCCc1c[nH]c2ccc(cc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZLNEWVIAGNAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:121325 "ChEMBL COMPOUND" xref: ChemIDplus:74885-09-9 "CAS Registry Number" xref: Beilstein:6143200 "Beilstein Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:48295 name: alpha-methylserotonin def: "A tryptamine that has formula C11H14N2O." [] synonym: "alpha-methyl-5-HT" RELATED [IUPHAR:] synonym: "3-(2-aminopropyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methyl-5-hydroxytryptamine" RELATED [ChEBI:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "CC(N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:159423 "Beilstein Registry Number" xref: ChEMBL:120819 "ChEMBL COMPOUND" is_a: CHEBI:27162 relationship: has_role CHEBI:35941 [Term] id: CHEBI:48297 name: (S)-alpha-methylserotonin def: "An alpha-methylserotonin that has formula C11H14N2O." [] synonym: "3-[(2S)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:940088 "ChEMBL COMPOUND" xref: Beilstein:6568291 "Beilstein Registry Number" is_a: CHEBI:48295 relationship: is_enantiomer_of CHEBI:48298 [Term] id: CHEBI:48298 name: (R)-alpha-methylserotonin def: "An alpha-methylserotonin that has formula C11H14N2O." [] synonym: "3-[(2R)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1251903 "ChEMBL COMPOUND" xref: Beilstein:6568292 "Beilstein Registry Number" is_a: CHEBI:48295 relationship: is_enantiomer_of CHEBI:48297 [Term] id: CHEBI:59020 name: alpha-methyltryptamine alt_id: CHEBI:144615 def: "A tryptamine derivative having a methyl substituent at the alpha-position." [] synonym: "alpha-Methyl-beta-indoleethylamine" RELATED [ChemIDplus:] synonym: "DL-3-(2-Aminopropyl)indole" RELATED [ChemIDplus:] synonym: "alpha-Methyl-3-indoleethanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(2-Aminopropyl)indole" RELATED [ChemIDplus:] synonym: "Indopan" RELATED [ChemIDplus:] synonym: "alpha-Methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "1-(1H-indol-3-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1H-Indol-3-yl)-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "C11H14N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSQQQURBVYWZKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:299-26-3 "CAS Registry Number" xref: Beilstein:140457 "Beilstein Registry Number" xref: DrugBank:DB01446 "DrugBank" xref: NIST Chemistry WebBook:299-26-3 "CAS Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:59024 name: N,alpha-dimethyltryptamine def: "A tryptamine derivative having methyl substituents at the N-and alpha-positions of the aminoethyl side-chain." [] synonym: "1-(1H-indol-3-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2" RELATED FORMULA [ChEBI:] synonym: "CNC(C)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16N2/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUWIYJREHSBOEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:474843 "Beilstein Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:48558 name: roxindole def: "A ring assembly that has formula C23H26N2O." [] synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "roxindole" RELATED INN [ChEBI:] synonym: "3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol" RELATED [IUPHAR:] synonym: "3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol" RELATED [ChemIDplus:] synonym: "C23H26N2O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGEYJZMMUGWEOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112192-04-8 "CAS Registry Number" xref: Beilstein:5855538 "Beilstein Registry Number" xref: ChEMBL:211270 "ChEMBL COMPOUND" relationship: has_role CHEBI:37890 relationship: has_role CHEBI:48278 is_a: CHEBI:24828 is_a: CHEBI:36820 [Term] id: CHEBI:48559 name: phenylindole synonym: "phenylindoles" RELATED [ChEBI:] synonym: "phenylindole" EXACT [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:48594 name: biindole synonym: "biindoles" RELATED [ChEBI:] is_a: CHEBI:36820 is_a: CHEBI:24828 [Term] id: CHEBI:48845 name: eseroline def: "An indole that has formula C13H18N2O." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N2O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(O)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKGWQUVGHPDEBZ-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:469-22-7 "CAS Registry Number" xref: Beilstein:85274 "Beilstein Registry Number" xref: ChEMBL:216669 "ChEMBL COMPOUND" relationship: has_role CHEBI:35482 is_a: CHEBI:24828 [Term] id: CHEBI:50182 name: 3,3'-diindolylmethane def: "An indole that has formula C17H14N2." [] synonym: "3,3'-methylenebis(1H-indole)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-methylenebis-1H-indole" RELATED [ChemIDplus:] synonym: "bis-1H-indol-3-ylmethane" RELATED [ChEBI:] synonym: "DIM" RELATED [ChEBI:] synonym: "C17H14N2" RELATED FORMULA [ChemIDplus:] synonym: "C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFTRKSBEFQDZKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12665522 "PubMed citation" xref: Beilstein:223072 "Beilstein Registry Number" xref: ChemIDplus:1968-05-4 "CAS Registry Number" xref: ChEMBL:486903 "ChEMBL COMPOUND" is_a: CHEBI:24828 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50183 [Term] id: CHEBI:50395 name: indolamine synonym: "indolamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:33068 name: 1H-indol-7-amine def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-7-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2cc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFWZOSMUGZKNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:471787 "Beilstein Registry Number" is_a: CHEBI:50395 [Term] id: CHEBI:33066 name: 1H-indol-2-amine def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "Nc1cc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHWDSEPNZDYMNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56480-48-9 "CAS Registry Number" xref: Beilstein:112260 "Beilstein Registry Number" is_a: CHEBI:50395 [Term] id: CHEBI:33067 name: 1H-indol-5-amine def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminoindole" RELATED [NIST Chemistry WebBook:] synonym: "indol-5-ylamine" RELATED [ChemIDplus:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCBIFHNDZBSCEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5192-03-0 "CAS Registry Number" xref: Beilstein:112348 "Beilstein Registry Number" xref: ChemIDplus:5192-03-0 "CAS Registry Number" xref: ChEMBL:281927 "ChEMBL COMPOUND" is_a: CHEBI:50395 [Term] id: CHEBI:28626 name: 1H-indol-3-amine alt_id: CHEBI:5913 alt_id: CHEBI:24824 def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Indoleamine" RELATED [KEGG COMPOUND:] synonym: "C8H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXQAZWIBPGKHOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:114969 "Beilstein Registry Number" xref: KEGG COMPOUND:C01819 "KEGG COMPOUND" is_a: CHEBI:50395 [Term] id: CHEBI:51231 name: DAPI def: "An indole that has formula C16H15N5." [] synonym: "4',6-diamidinophenyl-indole" RELATED [ChemIDplus:] synonym: "2-(4-(aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide" RELATED [ChemIDplus:] synonym: "2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4',6-diamidino-2-phenylindole" RELATED [ChemIDplus:] synonym: "C16H15N5" RELATED FORMULA [ChEBI:] synonym: "NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=FWBHETKCLVMNFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3557399 "Beilstein Registry Number" xref: ChemIDplus:47165-04-8 "CAS Registry Number" is_a: CHEBI:24828 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52084 name: Indo-1 dye def: "An indole that has formula C32H31N3O12." [] synonym: "Indo 1" RELATED [ChemIDplus:] synonym: "2-(4-[bis(carboxymethyl)amino]-3-{[2-({2-[bis(carboxymethyl)amino]-5-methylphenyl}oxy)ethyl]oxy}phenyl)-1H-indole-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H31N3O12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=AMHAQOBUZCQMHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:96314-96-4 "CAS Registry Number" xref: ChEMBL:778957 "ChEMBL COMPOUND" is_a: CHEBI:24828 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52507 name: haloindole def: "A compound based on an indole skeleton, containing one or more halogen atoms" [] synonym: "haloindoles" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:52508 name: chloroindole def: "A compound based on an indole skeleton, containing one or more chlorine atoms" [] synonym: "chloroindoles" RELATED [ChEBI:] is_a: CHEBI:52507 [Term] id: CHEBI:52509 name: N-chloroindole is_a: CHEBI:52508 [Term] id: CHEBI:52510 name: 1-chloroindole def: "A N-chloroindole that has formula C8H6ClN." [] synonym: "1-chloro-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "N-chloroindole" RELATED [ChEBI:] synonym: "N-chloro-1H-indole" RELATED [ChEBI:] synonym: "C8H6ClN" RELATED FORMULA [ChEBI:] synonym: "Cln1ccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZOPRMWFYVGPAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1281737 "Beilstein Registry Number" is_a: CHEBI:52509 [Term] id: CHEBI:52514 name: bromoindole is_a: CHEBI:52507 [Term] id: CHEBI:52516 name: N-bromoindole def: "A compound based on an indole skeleton with a bromine atom bonded to the nitrogen atom of the indole." [] synonym: "N-bromoindoles" RELATED [ChEBI:] is_a: CHEBI:52514 [Term] id: CHEBI:52517 name: 1-bromoindole def: "A N-bromoindole that has formula C8H6BrN." [] synonym: "1-bromo-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "N-bromo-1H-indole" RELATED [ChEBI:] synonym: "N-bromoindole" RELATED [ChEBI:] synonym: "C8H6BrN" RELATED FORMULA [ChEBI:] synonym: "Brn1ccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXQJQZOSVMJABL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6499275 "Beilstein Registry Number" is_a: CHEBI:52516 [Term] id: CHEBI:60834 name: beta-carbolines def: "Any compound containing a beta-carboline skeleton." [] synonym: "9H-pyrido[3,4-b]indoles" RELATED [ChEBI:] xref: CiteXplore:1967844 "PubMed citation" is_a: CHEBI:24828 [Term] id: CHEBI:63905 name: 3-methyleneindolenine def: "An indole that consists of 3H-indole bearing a methylene substituent at position 3." [] synonym: "3-methylene-3H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7N" RELATED FORMULA [ChEBI:] synonym: "C=C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BCNUXXXHEIUHJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB11664 "HMDB" xref: Reaxys:5860533 "Reaxys Registry Number" xref: ChemIDplus:40642-83-9 "CAS Registry Number" is_a: CHEBI:24828 relationship: has_role CHEBI:25212 [Term] id: CHEBI:64550 name: fumiquinazoline F def: "A fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4." [] synonym: "(1S,4R)-4-(1H-indol-3-ylmethyl)-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVZUTHVKIBYOH-KPZWWZAWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20804163 "PubMed citation" xref: CiteXplore:12530882 "PubMed citation" xref: Reaxys:7417628 "Reaxys Registry Number" xref: CiteXplore:10757098 "PubMed citation" xref: CiteXplore:16050695 "PubMed citation" xref: CiteXplore:21899262 "PubMed citation" xref: CiteXplore:9748389 "PubMed citation" xref: CiteXplore:10814050 "PubMed citation" is_a: CHEBI:64548 is_a: CHEBI:64545 is_a: CHEBI:24828 [Term] id: CHEBI:65009 name: indol-3-ylmethylamine synonym: "NCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYGLMATGAAIBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24828 relationship: has_role CHEBI:26619 [Term] id: CHEBI:24897 name: isoindoles is_a: CHEBI:22728 [Term] id: CHEBI:23528 name: cytochalasin synonym: "cytochalasins" RELATED [ChEBI:] is_a: CHEBI:24897 [Term] id: CHEBI:23527 name: cytochalasin B is_a: CHEBI:23528 [Term] id: CHEBI:529996 name: cytochalasin D def: "An organic heterotricyclic compound, that is a mycotoxin which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis." [] synonym: "Cytohalasin D" RELATED [ChemIDplus:] synonym: "(3S,3aR,4S,6S,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Zygosporin A" RELATED [ChemIDplus:] synonym: "7,18-Dihydroxy-10-phenyl-5,16,18-trimethyl-(11)cytochalas-21-acetoxy-6(12),13,19-trien-17-one" RELATED [ChemIDplus:] synonym: "Lygosporin A" RELATED [ChemIDplus:] synonym: "C30H37NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\C1[C@H](O)C(=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDZRWUKZFQQKKV-FJUULPFHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1632828 "Beilstein Registry Number" xref: ChemIDplus:22144-77-0 "CAS Registry Number" is_a: CHEBI:23528 is_a: CHEBI:26979 relationship: has_role CHEBI:59517 relationship: has_role CHEBI:25442 [Term] id: CHEBI:37847 name: imidazopyrazine synonym: "imidazopyrazines" RELATED [ChEBI:] synonym: "imidazopyrazine" EXACT [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:37846 name: imidazo[1,2-a]pyrazine def: "An imidazopyrazine that has formula 6H5N3." [] synonym: "6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cn2ccnc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVAHHOKMIRXLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:203902 "ChEMBL COMPOUND" xref: Beilstein:606562 "Beilstein Registry Number" is_a: CHEBI:37847 is_a: CHEBI:38180 is_a: CHEBI:50893 [Term] id: CHEBI:37947 name: benzothiazoles is_a: CHEBI:27171 is_a: CHEBI:38106 is_a: CHEBI:38101 [Term] id: CHEBI:45823 name: 2-(beta-D-glucosyl)benzothiazole def: "A C-glycosyl compound that has formula C13H15NO5S." [] synonym: "(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15NO5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXYWGTFRKRQDQI-DVYMNCLGSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:658730 "ChEMBL COMPOUND" is_a: CHEBI:20857 is_a: CHEBI:37947 [Term] id: CHEBI:45993 name: benzothiazole def: "Fusion product between benzene and thiazole." [] synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "BT" RELATED [ChEBI:] synonym: "BENZOTHIAZOLE" EXACT [PDBeChem:] synonym: "1-Thia-3-azaindene" RELATED [ChemIDplus:] synonym: "Benzothiazol" RELATED [NIST Chemistry WebBook:] synonym: "Benzosulfonazole" RELATED [ChemIDplus:] synonym: "C7H5NS" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2scnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:THZ "PDBeChem" xref: ChemIDplus:95-16-9 "CAS Registry Number" xref: Beilstein:109468 "Beilstein Registry Number" xref: NIST Chemistry WebBook:95-16-9 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: ChEMBL:568172 "ChEMBL COMPOUND" is_a: CHEBI:37947 [Term] id: CHEBI:115196 name: 2-hydroxybenzothiazole def: "Benzothiazole substituted with a hydroxy group at the 2-position." [] synonym: "HBT" RELATED [ChEBI:] synonym: "2-Benzothiazolone" RELATED [ChemIDplus:] synonym: "2(3H)-Benzothiazolone" RELATED [ChemIDplus:] synonym: "2-Benzothiazolol" RELATED [ChemIDplus:] synonym: "3H-Benzothiazol-2-one" RELATED [ChEMBL:] synonym: "1,3-benzothiazol-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NOS" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDUAINPPJYDJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:934-34-9 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: ChEMBL:9544213 "PubMed citation" xref: Beilstein:742522 "Beilstein Registry Number" is_a: CHEBI:45993 [Term] id: CHEBI:1217 name: 2-methylthio-1,3-benzothiazole def: "The methyl thioether of 1,3-benzothiazole-2-thiol" [] synonym: "2-(Methylmercapto)benzothiazole" RELATED [ChemIDplus:] synonym: "MTBT" RELATED [ChEBI:] synonym: "2-(methylthio)benzothiazole" RELATED [ChemIDplus:] synonym: "2-Methylthiobenzothiazole" RELATED [KEGG COMPOUND:] synonym: "2-(methylsulfanyl)-1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UTBVIMLZIRIFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:615-22-5 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: Beilstein:122357 "Beilstein Registry Number" xref: KEGG COMPOUND:615-22-5 "CAS Registry Number" xref: NIST Chemistry WebBook:615-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C10910 "KEGG COMPOUND" xref: ChEMBL:826949 "ChEMBL COMPOUND" is_a: CHEBI:37947 is_a: CHEBI:16385 [Term] id: CHEBI:41636 name: 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one is_a: CHEBI:37947 is_a: CHEBI:46908 [Term] id: CHEBI:41911 name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 [Term] id: CHEBI:46406 name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 [Term] id: CHEBI:53239 name: dibenzothiazol-2-yl disulfide def: "A compound in which two benzothiazole derivatives, each with a sulfhydryl substituent in position 2, are joined at that position by a disulfide link." [] synonym: "2,2'-Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "Dibenzoylthiazyl disulfide" RELATED [ChemIDplus:] synonym: "2,2'-Dibenzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "Bis(2-benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "Thiofide" RELATED [ChemIDplus:] synonym: "di(1,3-benzothiazol-2-yl) disulfide" RELATED [ChEBI:] synonym: "2,2'-Benzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "Dibenzothiazolyl disulphide" RELATED [ChemIDplus:] synonym: "2,2'-dithiobis(1,3-benzothiazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "Benzothiazole disulfide" RELATED [ChemIDplus:] synonym: "2-Mercaptobenzothiazole disulfide" RELATED [ChemIDplus:] synonym: "Dibenzothiazolyl disulfide" RELATED [ChemIDplus:] synonym: "BTS-SBT" RELATED [ChEBI:] synonym: "Bis(2-benzothiazyl) disulfide" RELATED [ChemIDplus:] synonym: "Dibenzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "MBTS" RELATED [ChEBI:] synonym: "C14H8N2S4" RELATED FORMULA [ChEBI:] synonym: "S(Sc1nc2ccccc2s1)c1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFZSMODLJJCVPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:576831 "ChEMBL COMPOUND" xref: CiteXplore:18568896 "PubMed citation" xref: ChemIDplus:120-78-5 "CAS Registry Number" xref: Beilstein:0285796 "Beilstein Registry Number" is_a: CHEBI:35489 is_a: CHEBI:37947 [Term] id: CHEBI:55505 name: 1,2-benzisothiazole def: "A benzothiazole consisting of a benzene ring fused to an isothiazole." [] synonym: "1,2-benzisothiazoles" RELATED [ChEBI:] is_a: CHEBI:37947 [Term] id: CHEBI:32111 name: saccharin def: "A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position." [] synonym: "Benzosulfimide" RELATED [ChemIDplus:] synonym: "o-Sulfobenzoic acid imide" RELATED [ChemIDplus:] synonym: "1,2-benzisothiazol-3(2H)-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoic sulfimide" RELATED [ChemIDplus:] synonym: "Saccharimide" RELATED [ChemIDplus:] synonym: "1,2-Benzisothiazolin-3-one 1,1-dioxide" RELATED [NIST Chemistry WebBook:] synonym: "2,3-Dihydro-3-oxobenzisosulfonazole" RELATED [ChemIDplus:] synonym: "Benzoic acid sulfimide" RELATED [ChemIDplus:] synonym: "Benzosulphimide" RELATED [ChemIDplus:] synonym: "1,2-Dihydro-2-ketobenzisosulfonazole" RELATED [ChemIDplus:] synonym: "3-Hydroxybenzisothiazole-S,S-dioxide" RELATED [ChemIDplus:] synonym: "Benzo-2-sulphimide" RELATED [ChemIDplus:] synonym: "Benzoylsulfonic Imide" RELATED [ChemIDplus:] synonym: "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one" RELATED [NIST Chemistry WebBook:] synonym: "2,3-Dihydro-3-oxobenzisosulphonazole" RELATED [ChemIDplus:] synonym: "Anhydro-o-sulfaminebenzoic acid" RELATED [ChemIDplus:] synonym: "Saccharine" RELATED [ChemIDplus:] synonym: "o-Benzosulfimide" RELATED [ChemIDplus:] synonym: "o-Sulfobenzimide" RELATED [ChemIDplus:] synonym: "Saccharin" EXACT [KEGG DRUG:] synonym: "1,2-Dihydro-2-ketobenzisosulphonazole" RELATED [ChemIDplus:] synonym: "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide" RELATED [ChemIDplus:] synonym: "Benzoic sulphimide" RELATED [ChemIDplus:] synonym: "o-Benzoic sulfimide" RELATED [ChemIDplus:] synonym: "C7H5NO3S" RELATED FORMULA [KEGG DRUG:] synonym: "O=C1NS(=O)(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01085 "KEGG DRUG" xref: KEGG DRUG:81-07-2 "CAS Registry Number" xref: Beilstein:6888 "Beilstein Registry Number" xref: ChemIDplus:81-07-2 "CAS Registry Number" xref: Gmelin:4203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:81-07-2 "CAS Registry Number" xref: ChEMBL:229777 "ChEMBL COMPOUND" is_a: CHEBI:55505 relationship: has_role CHEBI:50505 [Term] id: CHEBI:38063 name: quinolizines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:26516 name: quinolizidines is_a: CHEBI:38063 [Term] id: CHEBI:26515 name: quinolizidine alkaloid synonym: "quinolizidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:26516 is_a: CHEBI:22315 [Term] id: CHEBI:28012 name: lupinine alt_id: CHEBI:25084 alt_id: CHEBI:6573 def: "A quinolizidine alkaloid that has formula C10H19NO." [] synonym: "1S-cis-octahydro-2H-quinolizine-1-methanol" RELATED [ChEBI:] synonym: "Lupinine" EXACT [KEGG COMPOUND:] synonym: "(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDVAWXXJVMJBAR-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:545433 "ChEMBL COMPOUND" xref: KEGG COMPOUND:486-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C10773 "KEGG COMPOUND" is_a: CHEBI:26515 [Term] id: CHEBI:46751 name: quinolizidine def: "An organic heterobicyclic compound that is the octahydro derivative of 2H-quinolizine. The parent of the class of quinolizidines." [] synonym: "octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "octahydroquinolizine" RELATED [ChEBI:] synonym: "norlupinane" RELATED [ChemIDplus:] synonym: "1-azabicyclo[4.4.0]decane" RELATED [ChEBI:] synonym: "C9H17N" RELATED FORMULA [ChEBI:] synonym: "C1CCN2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LJPZHJUSICYOIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Quinolizidine "Wikipedia" xref: Reaxys:103875 "Reaxys Registry Number" xref: ChemIDplus:493-10-7 "CAS Registry Number" xref: Beilstein:103875 "Beilstein Registry Number" is_a: CHEBI:26516 [Term] id: CHEBI:46752 name: 4-methylquinolizidine def: "A quinolizidine that has formula C10H19N." [] synonym: "4-methyloctahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC2CCCCN12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVAZQVKYKZTHQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:104939 "Beilstein Registry Number" is_a: CHEBI:26516 [Term] id: CHEBI:39031 name: perfluoro-4-methylquinolizidine def: "An organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines." [] synonym: "F-4-methyloctahydroquinolizine" RELATED [ChEBI:] synonym: "1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9a-hexadecafluoro-6-(trifluoromethyl)octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "FMOQ" RELATED [ChEBI:] synonym: "perfluoro-4-methyloctahydroquinolizine" RELATED [ChEBI:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOCPFVEDHPJES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6016986 "Beilstein Registry Number" xref: CiteXplore:6703924 "PubMed citation" xref: CiteXplore:6878360 "PubMed citation" xref: Reaxys:6016986 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:46752 relationship: has_role CHEBI:38849 is_a: CHEBI:37143 [Term] id: CHEBI:38086 name: benzoxathiole synonym: "benzoxathioles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:38087 name: 2,1-benzoxathiole synonym: "2,1-benzoxathioles" RELATED [ChEBI:] is_a: CHEBI:38086 [Term] id: CHEBI:568021 name: tioxolone def: "A 1,3-benzoxathiole having a hydroxy substituent at the 6-position." [] synonym: "6-hydroxy-1,3-benzoxathiol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydro-2-oxo-1,3-benzoxathiole" RELATED [ChemIDplus:] synonym: "6-Hydroxy-1,3-benzoxathiol-2-one" RELATED [ChemIDplus:] synonym: "Tioxolon" RELATED [ChEBI:] synonym: "Thioxolone" RELATED [ChemIDplus:] synonym: "Thioxalone" RELATED [NIST Chemistry WebBook:] synonym: "tioxolone" RELATED INN [KEGG DRUG:] synonym: "tioxolona" RELATED INN [ChemIDplus:] synonym: "Tioxolonum" RELATED INN [ChemIDplus:] synonym: "C7H4O3S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2sc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLYPOVJCSQHITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:136261 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D07211 "KEGG DRUG" xref: NIST Chemistry WebBook:4991-65-5 "CAS Registry Number" xref: ChemIDplus:4991-65-5 "CAS Registry Number" is_a: CHEBI:38086 relationship: has_role CHEBI:59010 [Term] id: CHEBI:37942 name: thienopyridine synonym: "thienopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:37941 name: clopidogrel def: "A thienopyridine that has formula C16H16ClNO2S." [] synonym: "(+)-Clopidogrel" RELATED [ChEBI:] synonym: "clopidogrelum" RELATED INN [ChemIDplus:] synonym: "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "clopidogrel" RELATED INN [ChEBI:] synonym: "C16H16ClNO2S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00758 "DrugBank" xref: Patent:US4847265 "Patent" xref: Beilstein:8151914 "Beilstein Registry Number" xref: ChEMBL:698402 "ChEMBL COMPOUND" xref: Patent:EP281459 "Patent" xref: Patent:EP99802 "Patent" xref: Patent:US4529596 "Patent" xref: ChemIDplus:113665-84-2 "CAS Registry Number" xref: Wikipedia:Clopidogrel "Wikipedia" is_a: CHEBI:37942 is_a: CHEBI:36683 relationship: has_role CHEBI:50427 [Term] id: CHEBI:9588 name: ticlopidine def: "A thienopyridine that has formula C14H14ClNS." [] synonym: "ticlopidina" RELATED INN [ChemIDplus:] synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "ticlopidine" RELATED INN [ChemIDplus:] synonym: "ticlopidinum" RELATED INN [ChemIDplus:] synonym: "C14H14ClNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07140 "KEGG COMPOUND" xref: DrugBank:DB00208 "DrugBank" xref: Wikipedia:Ticlopidine "Wikipedia" xref: ChemIDplus:55142-85-3 "CAS Registry Number" xref: Patent:DE2404308 "Patent" xref: ChEMBL:160319 "ChEMBL COMPOUND" xref: Patent:US4051141 "Patent" xref: Patent:US4127580 "Patent" relationship: has_role CHEBI:48676 relationship: has_role CHEBI:50248 is_a: CHEBI:37942 is_a: CHEBI:36683 [Term] id: CHEBI:22720 name: benzodiazepine def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to a diazepine ring." [] synonym: "benzodiazepines" RELATED [ChEBI:] synonym: "benzodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 relationship: has_role CHEBI:50268 [Term] id: CHEBI:22719 name: benzodiazepine alkaloid is_a: CHEBI:22720 is_a: CHEBI:22315 [Term] id: CHEBI:35500 name: 1,4-benzodiazepinone synonym: "1,4-benzodiazepinones" RELATED [ChEBI:] is_a: CHEBI:22720 [Term] id: CHEBI:49575 name: diazepam alt_id: CHEBI:49574 alt_id: CHEBI:4494 def: "A 1,4-benzodiazepinone that has formula C16H13ClN2O." [] synonym: "Diazepam" EXACT [KEGG COMPOUND:] synonym: "methyl diazepinone" RELATED [ChemIDplus:] synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Valium" RELATED [ChemIDplus:] synonym: "C16H13ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Diazepam "Wikipedia" xref: ChEMBL:100721 "ChEMBL COMPOUND" xref: PDBeChem:DZP "PDBeChem" xref: KEGG DRUG:D00293 "KEGG DRUG" xref: Beilstein:754371 "Beilstein Registry Number" xref: KEGG COMPOUND:439-14-5 "CAS Registry Number" xref: Gmelin:124061 "Gmelin Registry Number" xref: NIST Chemistry WebBook:439-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C06948 "KEGG COMPOUND" xref: ChemIDplus:439-14-5 "CAS Registry Number" is_a: CHEBI:35500 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35717 is_a: CHEBI:36683 [Term] id: CHEBI:52993 name: lormetazepam alt_id: CHEBI:31782 alt_id: CHEBI:52992 def: "A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position." [] synonym: "O-Chlorooxazepam" RELATED [DrugBank:] synonym: "O-Chloroxazepam" RELATED [ChemIDplus:] synonym: "Methyllorazepam" RELATED [ChemIDplus:] synonym: "N-Methyllorazepam" RELATED [ChemIDplus:] synonym: "Loramet (TN)" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lorazepam" RELATED [DrugBank:] synonym: "(+-)-Lorazepam" RELATED [DrugBank:] synonym: "lormetazepamum" RELATED INN [ChemIDplus:] synonym: "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Lormetazepam" EXACT [KEGG DRUG:] synonym: "7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "C16H12Cl2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJIKWRGCXUCUIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:127028 "ChEMBL COMPOUND" xref: DrugBank:DB00186 "DrugBank" xref: ChemIDplus:848-75-9 "CAS Registry Number" xref: Patent:US3296249 "Patent" xref: Beilstein:759821 "Beilstein Registry Number" xref: NIST Chemistry WebBook:848-75-9 "CAS Registry Number" xref: Patent:BE621819 "Patent" xref: KEGG DRUG:848-75-9 "CAS Registry Number" xref: KEGG DRUG:D01657 "KEGG DRUG" is_a: CHEBI:35500 is_a: CHEBI:36683 relationship: has_role CHEBI:35717 [Term] id: CHEBI:111762 name: nordazepam alt_id: CHEBI:7624 def: "A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety." [] synonym: "N-Deoxydemoxepam" RELATED [ChemIDplus:] synonym: "Chlordesmethyldiazepam" RELATED [NIST Chemistry WebBook:] synonym: "Chlordesmethyldiazepam" RELATED [ChemIDplus:] synonym: "Desmethyldiazepam" RELATED [ChemIDplus:] synonym: "1-Demethyldiazepam" RELATED [ChemIDplus:] synonym: "7-chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "nordazepamum" RELATED INN [ChemIDplus:] synonym: "Dealkylprazepam" RELATED [NIST Chemistry WebBook:] synonym: "7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "N-Demethyldiazepam" RELATED [ChemIDplus:] synonym: "Norprazepam" RELATED [ChemIDplus:] synonym: "nordazepam" RELATED INN [ChemIDplus:] synonym: "N1-Desmethyldiazepam" RELATED [NIST Chemistry WebBook:] synonym: "Nordiazepam" RELATED [ChemIDplus:] synonym: "N-Desmethyldiazepam" RELATED [ChemIDplus:] synonym: "Desmethyldiazepam" RELATED [KEGG COMPOUND:] synonym: "7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one" RELATED [KEGG COMPOUND:] synonym: "C15H11ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Desmethyldiazepam "Wikipedia" xref: CiteXplore:367407 "PubMed citation" xref: CiteXplore:364005 "PubMed citation" xref: CiteXplore:16622 "PubMed citation" xref: Patent:US3051701 "Patent" xref: CiteXplore:4953859 "PubMed citation" xref: Patent:DE1136709 "Patent" xref: ChemIDplus:1088-11-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1088-11-5 "CAS Registry Number" xref: CiteXplore:360230 "PubMed citation" xref: CiteXplore:19604 "PubMed citation" xref: Patent:BE620020 "Patent" xref: Patent:US3202699 "Patent" xref: KEGG DRUG:D08283 "KEGG DRUG" xref: Reaxys:751823 "Reaxys Registry Number" xref: KEGG COMPOUND:C07486 "KEGG COMPOUND" relationship: has_role CHEBI:50268 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35717 is_a: CHEBI:35500 is_a: CHEBI:36683 [Term] id: CHEBI:7823 name: oxazepam def: "A 1,4-benzodiazepinone that has formula C15H11ClN2O2." [] synonym: "Serax" RELATED [ChemIDplus:] synonym: "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxazepam" EXACT [KEGG COMPOUND:] synonym: "(RS)-Oxazepam" RELATED [ChemIDplus:] synonym: "Tazepam" RELATED [ChemIDplus:] synonym: "(+-)-Oxazepam" RELATED [ChemIDplus:] synonym: "C15H11ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ADIMAYPTOBDMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:604-75-1 "CAS Registry Number" xref: ChEMBL:116506 "ChEMBL COMPOUND" xref: Wikipedia:Oxazepam "Wikipedia" xref: ChemIDplus:604-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C07359 "KEGG COMPOUND" is_a: CHEBI:35500 is_a: CHEBI:36683 [Term] id: CHEBI:59514 name: cinolazepam def: "A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders." [] synonym: "3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "cinolazepam" RELATED INN [KEGG DRUG:] synonym: "7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile" RELATED [ChEBI:] synonym: "cinolazepamum" RELATED INN [ChemIDplus:] synonym: "7-chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile" RELATED [ChemIDplus:] synonym: "1-(2-cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChEBI:] synonym: "C18H13ClFN3O2" RELATED FORMULA [ChEBI:] synonym: "OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01594 "DrugBank" xref: KEGG DRUG:D07328 "KEGG DRUG" xref: ChemIDplus:75696-02-5 "CAS Registry Number" xref: Patent:US4388313 "Patent" xref: Beilstein:5359831 "Beilstein Registry Number" xref: KEGG DRUG:75696-02-5 "CAS Registry Number" xref: Patent:DE2950235 "Patent" is_a: CHEBI:35500 is_a: CHEBI:36683 relationship: has_role CHEBI:35717 [Term] id: CHEBI:31413 name: clobazam alt_id: CHEBI:211390 def: "7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics." [] synonym: "clobazamum" RELATED INN [ChemIDplus:] synonym: "1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine" RELATED [ChemIDplus:] synonym: "7-chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "clobazam" RELATED INN [ChemIDplus:] synonym: "CLOBAZAM" EXACT [ChEMBL:] synonym: "7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione" RELATED [ChEMBL:] synonym: "C16H13ClN2O2" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:BE707667 "Patent" xref: Patent:US3984398 "Patent" xref: ChemIDplus:22316-47-8 "CAS Registry Number" xref: KEGG DRUG:22316-47-8 "CAS Registry Number" xref: Beilstein:758410 "Beilstein Registry Number" xref: NIST Chemistry WebBook:22316-47-8 "CAS Registry Number" xref: KEGG DRUG:D01253 "KEGG DRUG" xref: DrugBank:DB00349 "DrugBank" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:1977910 "PubMed citation" xref: ChEMBL:16190747 "PubMed citation" is_a: CHEBI:35500 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35474 [Term] id: CHEBI:3756 name: clonazepam alt_id: CHEBI:102465 def: "1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation." [] synonym: "5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "5-(o-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "clonazepamum" RELATED INN [ChemIDplus:] synonym: "clonazepam" RELATED INN [ChemIDplus:] synonym: "5-(2-chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one" RELATED [ChEMBL:] synonym: "5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one" RELATED [ChEMBL:] synonym: "CLONAZEPAM" EXACT [ChEMBL:] synonym: "C15H10ClN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01068 "DrugBank" xref: KEGG DRUG:1622-61-3 "CAS Registry Number" xref: Wikipedia:Clonazepam "Wikipedia" xref: KEGG DRUG:D00280 "KEGG DRUG" xref: Patent:US3335181 "Patent" xref: Patent:US3121076 "Patent" xref: Patent:US3116203 "Patent" xref: ChemIDplus:1622-61-3 "CAS Registry Number" xref: Beilstein:759557 "Beilstein Registry Number" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:12213069 "PubMed citation" xref: ChEMBL:10633040 "PubMed citation" is_a: CHEBI:35500 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:50268 relationship: has_role CHEBI:35474 [Term] id: CHEBI:3761 name: clorazepic acid def: "A 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively." [] synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Clorazepate" RELATED [KEGG COMPOUND:] synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "C16H11ClN2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23887-31-2 "CAS Registry Number" xref: DrugBank:DB00628 "DrugBank" xref: Patent:US3516988 "Patent" xref: Beilstein:757058 "Beilstein Registry Number" xref: KEGG COMPOUND:23887-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C06921 "KEGG COMPOUND" xref: Wikipedia:Clorazepate "Wikipedia" xref: Patent:NL6507637 "Patent" is_a: CHEBI:35500 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50268 relationship: is_conjugate_acid_of CHEBI:59590 [Term] id: CHEBI:3611 name: chlordiazepoxide def: "A benzodiazepine that has formula C16H14ClN3O." [] synonym: "methaminodiazepoxide" RELATED [ChemIDplus:] synonym: "chlordiazepoxide" RELATED INN [ChemIDplus:] synonym: "chlordiazepoxidum" RELATED INN [ChemIDplus:] synonym: "Multum" RELATED BRAND_NAME [DrugBank:] synonym: "Libritabs" RELATED BRAND_NAME [ChemIDplus:] synonym: "Silibrin" RELATED BRAND_NAME [DrugBank:] synonym: "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide" RELATED [NIST Chemistry WebBook:] synonym: "Helogaphen" RELATED BRAND_NAME [DrugBank:] synonym: "CDP" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chlordiazepoxide base" RELATED [DrugBank:] synonym: "Risolid" RELATED BRAND_NAME [DrugBank:] synonym: "Tropium" RELATED BRAND_NAME [ChemIDplus:] synonym: "clopoxide" RELATED [NIST Chemistry WebBook:] synonym: "C16H14ClN3O" RELATED FORMULA [ChEBI:] synonym: "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00267 "KEGG DRUG" xref: ChemIDplus:58-25-3 "CAS Registry Number" xref: NIST Chemistry WebBook:58-25-3 "CAS Registry Number" xref: Beilstein:550356 "Beilstein Registry Number" xref: Wikipedia:Chlordiazepoxide "Wikipedia" xref: ChEMBL:102431 "ChEMBL COMPOUND" xref: DrugBank:DB00475 "DrugBank" xref: Patent:US2893992 "Patent" is_a: CHEBI:22720 is_a: CHEBI:35580 is_a: CHEBI:36683 [Term] id: CHEBI:35676 name: benzazepine def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring." [] synonym: "benzazepines" RELATED [ChEBI:] synonym: "benzazepine" EXACT [ChEBI:] synonym: "benzoazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38523 name: benzazepine alkaloid synonym: "benzazepine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:35676 [Term] id: CHEBI:5002 name: fenoldopam def: "A benzazepine that has formula C16H16ClNO3." [] synonym: "6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "fenoldopamum" RELATED INN [ChemIDplus:] synonym: "fenoldopam" RELATED INN [ChemIDplus:] synonym: "fenoldopam" RELATED INN [ChEBI:] synonym: "C16H16ClNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67227-56-9 "CAS Registry Number" xref: Wikipedia:Fenoldopam "Wikipedia" xref: ChEMBL:119278 "ChEMBL COMPOUND" xref: DrugBank:DB00800 "DrugBank" xref: Patent:DE2751258 "Patent" xref: KEGG COMPOUND:C07693 "KEGG COMPOUND" xref: Patent:US4197297 "Patent" relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35569 is_a: CHEBI:35676 [Term] id: CHEBI:681850 name: conivaptan def: "The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." [] synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide" RELATED [ChemIDplus:] synonym: "Conivaptan" EXACT [ChEMBL:] synonym: "conivaptan" RELATED INN [ChemIDplus:] synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H26N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=IKENVDNFQMCRTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8658375 "Beilstein Registry Number" xref: DrugBank:DB00872 "DrugBank" xref: KEGG DRUG:D07748 "KEGG DRUG" xref: Wikipedia:Conivaptan "Wikipedia" xref: ChemIDplus:210101-16-9 "CAS Registry Number" xref: ChEMBL:20070106 "PubMed citation" xref: KEGG DRUG:210101-16-9 "CAS Registry Number" is_a: CHEBI:35676 relationship: has_role CHEBI:59680 [Term] id: CHEBI:26518 name: quinuclidines is_a: CHEBI:27171 [Term] id: CHEBI:3568 name: cevimeline def: "A quinuclidine that has formula C10H17NOS." [] synonym: "cevimeline" RELATED INN [WHO MedNet:] synonym: "cevimeline" RELATED INN [WHO MedNet:] synonym: "(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:] synonym: "Sni 2011" RELATED [ChemIDplus:] synonym: "2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine" RELATED [ChemIDplus:] synonym: "(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:] synonym: "cevimelinum" RELATED INN [WHO MedNet:] synonym: "cevimelina" RELATED INN [WHO MedNet:] synonym: "C10H17NOS" RELATED FORMULA [KEGG DRUG:] synonym: "CC1O[C@@]2(CS1)CN1CCC2CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTYZMFRCNBCHQ-LHIURRSHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07667 "KEGG DRUG" xref: DrugBank:DB00185 "DrugBank" xref: ChemIDplus:107233-08-9 "CAS Registry Number" is_a: CHEBI:26518 relationship: has_role CHEBI:38325 [Term] id: CHEBI:38192 name: pyranopyridine synonym: "pyranopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38101 [Term] id: CHEBI:38197 name: furopyridine synonym: "furopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38295 name: azabicycloalkane synonym: "azabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:18945 name: diazabicyclononane synonym: "1,5-diazabicyclononane" RELATED [ChEBI:] synonym: "diazabicyclononanes" RELATED [ChEBI:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38295 [Term] id: CHEBI:35988 name: 1,5-diazabicyclo[3.3.1]nonane def: "A diazabicyclononane that has formula C7H14N2." [] synonym: "1,5-diazabicyclo[3.3.1]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Diazabicyclo(3.3.1)nonane" RELATED [ChemIDplus:] synonym: "C7H14N2" RELATED FORMULA [ChemIDplus:] synonym: "C1CN2CCCN(C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HYTQTNKKOHXGKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:281-17-4 "CAS Registry Number" xref: Beilstein:605609 "Beilstein Registry Number" xref: ChemIDplus:281-17-4 "CAS Registry Number" is_a: CHEBI:18945 [Term] id: CHEBI:35989 name: 1,5-diazabicyclo[3.2.2]nonane def: "A diazabicyclononane that has formula C7H14N2." [] synonym: "1,5-Diazabicyclo(3.2.2)nonane" RELATED [ChemIDplus:] synonym: "1,5-diazabicyclo[3.2.2]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "C1CN2CCN(C1)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DYQFUHFIBUCCMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:283-47-6 "CAS Registry Number" xref: Beilstein:104325 "Beilstein Registry Number" xref: NIST Chemistry WebBook:283-47-6 "CAS Registry Number" is_a: CHEBI:18945 [Term] id: CHEBI:37332 name: tropane alkaloid alt_id: CHEBI:27155 alt_id: CHEBI:27154 synonym: "tropane alkaloids" RELATED [ChEBI:] is_a: CHEBI:38295 is_a: CHEBI:22315 [Term] id: CHEBI:15742 name: pseudotropine alt_id: CHEBI:8609 alt_id: CHEBI:14963 alt_id: CHEBI:45199 alt_id: CHEBI:26363 def: "A tropane alkaloid that has formula C8H15NO." [] synonym: "tropan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudotropanol" RELATED [NIST Chemistry WebBook:] synonym: "exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "psi-tropine" RELATED [ChemIDplus:] synonym: "1alphaH,5alphaH-tropan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-pseudotropanol" RELATED [ChemIDplus:] synonym: "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "3beta-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "Pseudotropine" EXACT [KEGG COMPOUND:] synonym: "PSEUDOTROPINE" EXACT [PDBeChem:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80189 "Beilstein Registry Number" xref: NIST Chemistry WebBook:135-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C02066 "KEGG COMPOUND" xref: KEGG COMPOUND:135-97-7 "CAS Registry Number" xref: PDBeChem:PTO "PDBeChem" xref: ChemIDplus:135-97-7 "CAS Registry Number" is_a: CHEBI:37332 relationship: is_conjugate_base_of CHEBI:57493 [Term] id: CHEBI:15884 name: tropine alt_id: CHEBI:27158 alt_id: CHEBI:9758 alt_id: CHEBI:15269 def: "A derivative of tropane having a hydroxy group at the 3-position." [] synonym: "tropan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "tropanol" RELATED [ChemIDplus:] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "Tropine" EXACT [KEGG COMPOUND:] synonym: "3alpha-Tropanol" RELATED [KEGG COMPOUND:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:120-29-6 "CAS Registry Number" xref: Beilstein:80188 "Beilstein Registry Number" xref: ChemIDplus:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C00729 "KEGG COMPOUND" is_a: CHEBI:37332 relationship: is_conjugate_base_of CHEBI:57554 [Term] id: CHEBI:50189 name: deptropine def: "An azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine." [] synonym: "deptropine" RELATED INN [ChemIDplus:] synonym: "deptropina" RELATED INN [ChemIDplus:] synonym: "endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1alphaH,5alphaH-tropane" RELATED [ChEBI:] synonym: "endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [ChEBI:] synonym: "deptropinum" RELATED INN [ChemIDplus:] synonym: "dibenzheptropine" RELATED [ChemIDplus:] synonym: "(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27NO" RELATED FORMULA [ChemIDplus:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPODSUQWXAZNC-PMOLBWCYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1437981 "Beilstein Registry Number" xref: ChemIDplus:604-51-3 "CAS Registry Number" xref: KEGG DRUG:D07404 "KEGG DRUG" xref: Reaxys:13497401 "Reaxys Registry Number" xref: NIST Chemistry WebBook:604-51-3 "CAS Registry Number" is_a: CHEBI:38295 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48876 is_a: CHEBI:25698 relationship: has_functional_parent CHEBI:15884 [Term] id: CHEBI:16656 name: tropinone alt_id: CHEBI:46048 alt_id: CHEBI:9760 alt_id: CHEBI:15270 alt_id: CHEBI:27159 def: "A tropane alkaloid that has formula C8H13NO." [] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-tropinone" RELATED [ChemIDplus:] synonym: "1alphaH,5alphaH-tropan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [IUPAC:] synonym: "tropan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Tropinon" RELATED [ChemIDplus:] synonym: "8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE" RELATED [PDBeChem:] synonym: "3-Tropanone" RELATED [KEGG COMPOUND:] synonym: "Tropinone" EXACT [KEGG COMPOUND:] synonym: "C8H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:532-24-1 "CAS Registry Number" xref: Gmelin:1568090 "Gmelin Registry Number" xref: Beilstein:1524439 "Beilstein Registry Number" xref: Beilstein:4658547 "Beilstein Registry Number" xref: PDBeChem:TNE "PDBeChem" xref: KEGG COMPOUND:532-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C00783 "KEGG COMPOUND" xref: ChemIDplus:532-24-1 "CAS Registry Number" is_a: CHEBI:37332 relationship: is_conjugate_base_of CHEBI:57851 [Term] id: CHEBI:60584 name: bicozamycin alt_id: CHEBI:3091 def: "A commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli." [] synonym: "bicozamycin" RELATED INN [ChemIDplus:] synonym: "bicozamycinum" RELATED INN [ChemIDplus:] synonym: "bicozamicina" RELATED INN [ChemIDplus:] synonym: "bicozamycine" RELATED INN [ChemIDplus:] synonym: "(1S,6R)-6-hydroxy-5-methylidene-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "aizumycin" RELATED [SUBMITTER:] synonym: "Bicyclomycin" RELATED [KEGG COMPOUND:] synonym: "Bicozamycin" EXACT [KEGG COMPOUND:] synonym: "C12H18N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOUDXEYYJPOSNE-VKZDFBPFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:566286 "Reaxys Registry Number" xref: ChemIDplus:38129-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C11259 "KEGG COMPOUND" xref: KEGG COMPOUND:38129-37-2 "CAS Registry Number" is_a: CHEBI:38295 is_a: CHEBI:35990 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:55323 [Term] id: CHEBI:38296 name: cyclopentapyrrole synonym: "cyclopentapyrroles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38297 name: thiabicycloalkane synonym: "thiabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:38298 name: benzodioxoles is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:32687 name: piperonyl butoxide def: "A benzodioxole that has formula C19H30O5." [] synonym: "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "6-propylpiperonyl butyl diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "(butylcarbityl)(6-propylpiperonyl)ether" RELATED [ChemIDplus:] synonym: "butyl carbitol 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "C19H30O5" RELATED FORMULA [ChemIDplus:] synonym: "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIPWRIJSWJWJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775082 "ChEMBL COMPOUND" xref: Beilstein:288063 "Beilstein Registry Number" xref: NIST Chemistry WebBook:51-03-6 "CAS Registry Number" xref: ChemIDplus:51-03-6 "CAS Registry Number" xref: Wikipedia:Piperonyl_Butoxide "Wikipedia" relationship: has_role CHEBI:25943 is_a: CHEBI:38298 [Term] id: CHEBI:38733 name: benzodioxole synonym: "benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38298 [Term] id: CHEBI:38732 name: 1,3-benzodioxole def: "A benzodioxole that has formula C7H6O2." [] synonym: "1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "3,4-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "1,3-dioxaindan" RELATED [NIST Chemistry WebBook:] synonym: "2H-1,3-benzodioxole" RELATED [ChemIDplus:] synonym: "1,2-(methylenedioxy)benzene" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJQNQLEGKTGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:115506 "Beilstein Registry Number" xref: ChemIDplus:274-09-9 "CAS Registry Number" xref: NIST Chemistry WebBook:274-09-9 "CAS Registry Number" is_a: CHEBI:38733 [Term] id: CHEBI:38734 name: 3H-1,2-benzodioxole def: "A benzodioxole that has formula C7H6O2." [] synonym: "3H-1,2-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "C1OOc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPPHMBKSJVDIFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38733 [Term] id: CHEBI:41488 name: (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione is_a: CHEBI:48346 is_a: CHEBI:38298 [Term] id: CHEBI:22715 name: benzimidazoles def: "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring." [] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:27822 name: 2-aminobenzimidazole alt_id: CHEBI:19467 alt_id: CHEBI:1016 def: "A benzimidazolamine pesticide that has formula C7H7N3." [] synonym: "Benzimidazol-2-ylamine" RELATED [ChemIDplus:] synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iminobenzimidazoline" RELATED [ChemIDplus:] synonym: "2-Aminobenzimidazole" EXACT [KEGG COMPOUND:] synonym: "C7H7N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:212256 "ChEMBL COMPOUND" xref: Beilstein:116525 "Beilstein Registry Number" xref: NIST Chemistry WebBook:934-32-7 "CAS Registry Number" xref: ChemIDplus:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C10901 "KEGG COMPOUND" is_a: CHEBI:46984 is_a: CHEBI:22715 [Term] id: CHEBI:23809 name: dimethylbenzimidazole synonym: "dimethylbenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:22715 [Term] id: CHEBI:15890 name: 5,6-dimethylbenzimidazole alt_id: CHEBI:14172 alt_id: CHEBI:4620 alt_id: CHEBI:20516 alt_id: CHEBI:42126 def: "A dimethylbenzimidazole that has formula C9H10N2." [] synonym: "Dimedazole" RELATED [ChemIDplus:] synonym: "Dimesol" RELATED [ChemIDplus:] synonym: "Dimezol" RELATED [ChemIDplus:] synonym: "Dimedazol" RELATED [ChemIDplus:] synonym: "5,6-dimethyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dimethylbenzimidazole" EXACT [KEGG COMPOUND:] synonym: "Dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "5,6-DIMETHYLBENZIMIDAZOLE" EXACT [PDBeChem:] synonym: "C9H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc[nH]c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:582-60-5 "CAS Registry Number" xref: Gmelin:279255 "Gmelin Registry Number" xref: ChEMBL:362011 "ChEMBL COMPOUND" xref: Beilstein:116595 "Beilstein Registry Number" xref: KEGG COMPOUND:C03114 "KEGG COMPOUND" xref: KEGG COMPOUND:582-60-5 "CAS Registry Number" xref: PDBeChem:DMD "PDBeChem" is_a: CHEBI:23809 [Term] id: CHEBI:10329 name: alpha-ribazole def: "A dimethylbenzimidazole that has formula C14H18N2O4." [] synonym: "5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "alpha-ribazole" EXACT [UniProt:] synonym: "alpha-Ribazole" EXACT [KEGG COMPOUND:] synonym: "C14H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLRUKOJSWOKCPP-SYQHCUMBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C05775 "KEGG COMPOUND" xref: Beilstein:91101 "Beilstein Registry Number" is_a: CHEBI:47917 is_a: CHEBI:23809 [Term] id: CHEBI:46884 name: bibenzimidazole synonym: "bibenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:36820 is_a: CHEBI:22715 [Term] id: CHEBI:43513 name: 2-(beta-D-glucosyl)benzimidazole def: "A C-glycosyl compound that has formula C13H16N2O5." [] synonym: "(1S)-1,5-anhydro-1-(1H-benzimidazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMMGXXVANKOFH-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:665837 "ChEMBL COMPOUND" is_a: CHEBI:20857 is_a: CHEBI:22715 [Term] id: CHEBI:47917 name: 1-ribosylbenzimidazole synonym: "1-ribosylbenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:22715 [Term] id: CHEBI:47919 name: 1-(2-deoxyribosyl)benzimidazole synonym: "1-(2-deoxyribosyl)benzimidazoles" RELATED [ChEBI:] is_a: CHEBI:21731 is_a: CHEBI:22715 [Term] id: CHEBI:34892 name: nocodazole def: "A benzimidazole that has formula C14H11N3O3S." [] synonym: "nocodazol" RELATED INN [ChemIDplus:] synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" RELATED [ChemIDplus:] synonym: "Nocodazole" EXACT [KEGG COMPOUND:] synonym: "nocodazole" RELATED INN [KEGG DRUG:] synonym: "nocodazolum" RELATED INN [ChemIDplus:] synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "C14H11N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05197 "KEGG DRUG" xref: KEGG COMPOUND:31430-18-9 "CAS Registry Number" xref: ChEMBL:105575 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13719 "KEGG COMPOUND" xref: ChemIDplus:31430-18-9 "CAS Registry Number" xref: Beilstein:1085978 "Beilstein Registry Number" is_a: CHEBI:26961 is_a: CHEBI:22715 [Term] id: CHEBI:7915 name: pantoprazole def: "A benzimidazole that has formula C16H15F2N3O4S." [] synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "pantoprazol" RELATED INN [ChemIDplus:] synonym: "pantoprazolum" RELATED INN [ChemIDplus:] synonym: "pantoprazole" RELATED INN [ChemIDplus:] synonym: "C16H15F2N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5361474 "Beilstein Registry Number" xref: ChEMBL:519598 "ChEMBL COMPOUND" xref: Patent:US4758579 "Patent" xref: DrugBank:DB00213 "DrugBank" xref: Wikipedia:Pantoprazole "Wikipedia" xref: KEGG DRUG:D05353 "KEGG DRUG" xref: KEGG COMPOUND:C11806 "KEGG COMPOUND" xref: ChemIDplus:102625-70-7 "CAS Registry Number" xref: Patent:EP166287 "Patent" relationship: has_role CHEBI:49201 relationship: has_role CHEBI:49200 is_a: CHEBI:22715 relationship: is_conjugate_acid_of CHEBI:50358 [Term] id: CHEBI:50275 name: esomeprazol def: "A benzimidazole that has formula C17H19N3O3S." [] synonym: "5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "esomeprazol" RELATED INN [ChEBI:] synonym: "esomeprazole" RELATED INN [ChemIDplus:] synonym: "esomeprazolum" RELATED INN [ChEBI:] synonym: "(-)-Omeprazole" RELATED [ChemIDplus:] synonym: "(S)-Omeprazole" RELATED [ChemIDplus:] synonym: "C17H19N3O3S" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUBDBMMJDZJVOS-XMMPIXPASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119141-88-7 "CAS Registry Number" xref: DrugBank:DB00736 "DrugBank" is_a: CHEBI:22715 [Term] id: CHEBI:50358 name: pantoprazole(1-) def: "A benzimidazole that has formula C16H14F2N3O4S." [] synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14F2N3O4S" RELATED FORMULA [ChEBI:] synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEYBXKVTQOEUTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5363425 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:7915 is_a: CHEBI:22715 [Term] id: CHEBI:4779 name: emedastine alt_id: CHEBI:119712 def: "1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis." [] synonym: "1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole" RELATED [ChEBI:] synonym: "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole" RELATED [ChemIDplus:] synonym: "Emedastine" EXACT [KEGG COMPOUND:] synonym: "emedastina" RELATED INN [ChemIDplus:] synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "emedastinum" RELATED INN [ChemIDplus:] synonym: "emedastine" RELATED INN [ChemIDplus:] synonym: "1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole" RELATED [ChEMBL:] synonym: "EMEDASTINE" EXACT [ChEMBL:] synonym: "C17H26N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6068161 "Beilstein Registry Number" xref: KEGG COMPOUND:C07785 "KEGG COMPOUND" xref: KEGG DRUG:D07890 "KEGG DRUG" xref: Patent:US4430343 "Patent" xref: KEGG COMPOUND:87233-61-2 "CAS Registry Number" xref: Wikipedia:Emedastine "Wikipedia" xref: ChemIDplus:87233-61-2 "CAS Registry Number" is_a: CHEBI:22715 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:59683 [Term] id: CHEBI:60333 name: 1-erythrosylbenzimidazole def: "Any benzimidazole substituted at the 1 position by erythrose." [] synonym: "1-erythrosylbenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:22715 [Term] id: CHEBI:148332 name: 2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole alt_id: CHEBI:705445 def: "D-Erythrofuranose in which the anomeric hydroxy group has been replaced by a 2,5,6-trichlorobenzimidazol-1-yl group (beta-anomer)." [] synonym: "(2R,3R,4R)-2-(2,5,6-trichloro-1H-benzimidazol-1-yl)tetrahydrofuran-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole" EXACT [ChEBI:] synonym: "C11H9Cl3N2O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9Cl3N2O3/c12-4-1-6-7(2-5(4)13)16(11(14)15-6)10-9(18)8(17)3-19-10/h1-2,8-10,17-18H,3H2/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTRQBZYSNNMYPH-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:10882374 "PubMed citation" xref: ChEMBL:12672244 "PubMed citation" is_a: CHEBI:60333 [Term] id: CHEBI:62880 name: veliparib def: "A benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor." [] synonym: "2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide" RELATED [ChEBI:] synonym: "ABT 888" RELATED [ChemIDplus:] synonym: "veliparib" RELATED INN [ChemIDplus:] synonym: "ABT-888" RELATED [ChemIDplus:] synonym: "C13H16N4O" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20610628 "PubMed citation" xref: CiteXplore:19035287 "PubMed citation" xref: CiteXplore:21571912 "PubMed citation" xref: SUBMITTER:19759537 "PubMed citation" xref: CiteXplore:21436403 "PubMed citation" xref: CiteXplore:21795476 "PubMed citation" xref: CiteXplore:21600381 "PubMed citation" xref: CiteXplore:21227924 "PubMed citation" xref: ChemIDplus:912444-00-9 "CAS Registry Number" xref: CiteXplore:19790005 "PubMed citation" xref: KEGG DRUG:D09692 "KEGG DRUG" xref: CiteXplore:20071126 "PubMed citation" xref: CiteXplore:20812149 "PubMed citation" xref: ChEMBL:594280 "ChEMBL COMPOUND" xref: CiteXplore:21161370 "PubMed citation" xref: SUBMITTER:17473206 "PubMed citation" xref: Reaxys:11335359 "Reaxys Registry Number" xref: CiteXplore:21613406 "PubMed citation" is_a: CHEBI:22715 relationship: has_role CHEBI:62913 [Term] id: CHEBI:38485 name: indolizines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38511 name: indolizidine alkaloid synonym: "indolizine alkaloids" RELATED [ChEBI:] synonym: "indolizidine alkaloids" RELATED [ChEBI:] xref: Patent:WO9106547 "Patent" is_a: CHEBI:22315 is_a: CHEBI:38485 [Term] id: CHEBI:27860 name: castanospermine alt_id: CHEBI:23050 alt_id: CHEBI:3459 is_a: CHEBI:38511 [Term] id: CHEBI:9173 name: slaframine is_a: CHEBI:38511 [Term] id: CHEBI:48703 name: tashiromine synonym: "rel-(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] xref: Beilstein:4954563 "Beilstein Registry Number" is_a: CHEBI:38511 [Term] id: CHEBI:48704 name: (+)-tashiromine def: "A tashiromine that has formula C9H17NO." [] synonym: "(8S,8aR)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN1CCC[C@@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATGBSBEMJWBMW-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587703 "Beilstein Registry Number" is_a: CHEBI:48703 relationship: is_enantiomer_of CHEBI:48702 [Term] id: CHEBI:48702 name: (-)-tashiromine def: "A tashiromine that has formula C9H17NO." [] synonym: "(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATGBSBEMJWBMW-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587707 "Beilstein Registry Number" xref: Beilstein:3587704 "Beilstein Registry Number" is_a: CHEBI:48703 relationship: is_enantiomer_of CHEBI:48704 [Term] id: CHEBI:38522 name: pyrrolizines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38521 name: pyrrolizine alkaloid synonym: "pyrrolizine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:38522 [Term] id: CHEBI:38530 name: quinazolines is_a: CHEBI:27171 [Term] id: CHEBI:36470 name: quinazoline alkaloid synonym: "quinazoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:38530 [Term] id: CHEBI:9506 name: tetrodotoxin def: "A quinazoline alkaloid that has formula C11H17N3O8." [] synonym: "tetrodontoxin" RELATED [ChemIDplus:] synonym: "tarichatoxin" RELATED [ChemIDplus:] synonym: "(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "TTX" RELATED [ChemIDplus:] synonym: "maculotoxin" RELATED [ChemIDplus:] synonym: "fugu poison" RELATED [ChemIDplus:] synonym: "spheroidine" RELATED [ChemIDplus:] synonym: "Tetrodotoxin" EXACT [KEGG COMPOUND:] synonym: "octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol" RELATED [ChEBI:] synonym: "C11H17N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C12O[C@@]3(O)O[C@]([H])([C@]4([H])[C@@H](O)NC(=N)N[C@]4(C1O)[C@@H]3O)[C@@]2(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5?,6-,7+,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFMYXEVWODSLAX-FOFBLBERSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4368-28-9 "CAS Registry Number" xref: KEGG COMPOUND:4368-28-9 "CAS Registry Number" xref: Beilstein:4156319 "Beilstein Registry Number" xref: KEGG COMPOUND:C11692 "KEGG COMPOUND" is_a: CHEBI:36470 relationship: has_role CHEBI:38634 is_a: CHEBI:39266 is_a: CHEBI:39267 relationship: has_role CHEBI:50911 [Term] id: CHEBI:38593 name: fenazaquin def: "A quinazoline that has formula C20H22N2O." [] synonym: "fenazaquin" EXACT [ChemIDplus:] synonym: "4-[2-(4-tert-butylphenyl)ethoxy]quinazoline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-butylphenethylquinazolin-4-yl ether" RELATED [ChemIDplus:] synonym: "C20H22N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMYHGDXADUDKCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8331263 "Beilstein Registry Number" xref: ChEMBL:487915 "ChEMBL COMPOUND" xref: ChemIDplus:120928-09-8 "CAS Registry Number" relationship: has_role CHEBI:22153 relationship: has_role CHEBI:38498 is_a: CHEBI:38530 [Term] id: CHEBI:114785 name: erlotinib alt_id: CHEBI:40877 def: "A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." [] synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine" RELATED [ChEMBL:] synonym: "Erlotinib" RELATED INN [KEGG DRUG:] synonym: "C22H23N3O4" RELATED FORMULA [ChEBI:] synonym: "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8798958 "Beilstein Registry Number" xref: ChEMBL:12270171 "PubMed citation" xref: ChEMBL:17983745 "PubMed citation" xref: ChEMBL:16480284 "PubMed citation" xref: Wikipedia:Erlotinib "Wikipedia" xref: KEGG DRUG:D07907 "KEGG DRUG" xref: ChEMBL:17889528 "PubMed citation" xref: KEGG DRUG:183321-74-6 "CAS Registry Number" xref: ChEMBL:15711537 "PubMed citation" xref: ChEMBL:14684309 "PubMed citation" xref: DrugBank:DB00530 "DrugBank" xref: ChemIDplus:183321-74-6 "CAS Registry Number" xref: DrugBank:183321-74-6 "CAS Registry Number" xref: PDBeChem:AQ4 "PDBeChem" is_a: CHEBI:38530 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:37699 [Term] id: CHEBI:38606 name: cyclopentapyran synonym: "cyclopentapyrans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:38669 name: pyrazolopyrimidine synonym: "pyrazolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:28315 name: alloxanthine alt_id: CHEBI:22360 alt_id: CHEBI:2603 def: "A pyrazolopyrimidine that has formula C5H4N4O2." [] synonym: "Oxoallopurinol" RELATED [ChemIDplus:] synonym: "1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxipurinol" RELATED [KEGG COMPOUND:] synonym: "Oxypurinol" RELATED [KEGG COMPOUND:] synonym: "Alloxanthine" EXACT [KEGG COMPOUND:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1[nH]c2[nH]ncc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:139956 "Beilstein Registry Number" xref: ChEMBL:165935 "ChEMBL COMPOUND" xref: KEGG DRUG:D02365 "KEGG DRUG" xref: ChemIDplus:2465-59-0 "CAS Registry Number" xref: Wikipedia:Oxypurinol "Wikipedia" xref: KEGG COMPOUND:C07599 "KEGG COMPOUND" xref: KEGG COMPOUND:2465-59-0 "CAS Registry Number" is_a: CHEBI:38669 relationship: has_role CHEBI:35634 [Term] id: CHEBI:39506 name: 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine def: "A pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively." [] synonym: "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25N5O2" RELATED FORMULA [PDBeChem:] synonym: "CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNZDBCPMOOEFTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:003 "PDBeChem" xref: ChEMBL:526939 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:28315 is_a: CHEBI:38669 [Term] id: CHEBI:24088 name: formycin synonym: "formycins" RELATED [ChEBI:] relationship: has_role CHEBI:25605 is_a: CHEBI:38669 is_a: CHEBI:20857 [Term] id: CHEBI:42452 name: formycin A def: "A formycin that has formula C10H13N5O4." [] synonym: "Formycin" RELATED [ChemIDplus:] synonym: "FORMYCIN" RELATED [PDBeChem:] synonym: "(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBHMEHLJSZMEMI-KSYZLYKTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:552685 "ChEMBL COMPOUND" xref: Beilstein:624229 "Beilstein Registry Number" xref: PDBeChem:FMC "PDBeChem" xref: ChemIDplus:6742-12-7 "CAS Registry Number" is_a: CHEBI:24088 relationship: has_role CHEBI:35610 [Term] id: CHEBI:42575 name: N(7)-methylformycin A def: "A C-glycosyl compound that has formula C11H15N5O4." [] synonym: "(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:] synonym: "CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRRNRCMIBCSOIH-LFAOKBQASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1022577 "Beilstein Registry Number" xref: PDBeChem:FM1 "PDBeChem" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:42452 [Term] id: CHEBI:42495 name: 6-methylformycin A def: "A C-glycosyl compound that has formula C11H15N5O4." [] synonym: "(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZVZLZFBHQNYSK-LFAOKBQASA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FM2 "PDBeChem" xref: Beilstein:4529052 "Beilstein Registry Number" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:42452 [Term] id: CHEBI:42654 name: formycin B def: "A formycin that has formula C10H12N4O5." [] synonym: "(1S)-1,4-anhydro-1-(7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Laurusin" RELATED [ChemIDplus:] synonym: "Ohyamycin" RELATED [ChemIDplus:] synonym: "FORMYCIN B" EXACT [PDBeChem:] synonym: "C10H12N4O5" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCJZZBQNCXKAP-KSYZLYKTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13877-76-4 "CAS Registry Number" xref: PDBeChem:FMB "PDBeChem" xref: Beilstein:624230 "Beilstein Registry Number" is_a: CHEBI:24088 [Term] id: CHEBI:45448 name: 5-iodo-5,6-dihydro-6-azatubercidin def: "A pyrazolopyrimidine that has formula C10H14IN5O4." [] synonym: "(3R)-3-iodo-1-(beta-D-ribofuranosyl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE" RELATED [PDBeChem:] synonym: "7-iodo-7,8-dihydro-8-aza-7-deazaadenosine" RELATED [ChEBI:] synonym: "5-iodo-5,6-dihydro-6-azatubercidin" EXACT [ChEBI:] synonym: "C10H14IN5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPMOTTQXPAXTMS-CKVFBBIQSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RPP "PDBeChem" is_a: CHEBI:38669 is_a: CHEBI:21731 is_a: CHEBI:37142 [Term] id: CHEBI:47353 name: 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:45103 name: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine is_a: CHEBI:38669 [Term] id: CHEBI:47626 name: 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:44995 name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol def: "A pyrazolopyrimidine that has formula C5H4N4O." [] synonym: "3H-pyrazolo[4,3-d]pyrimidin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL" EXACT [PDBeChem:] synonym: "7-hydroxy-3H-pyrazolo[4,3-d]pyrimidine" RELATED [ChEBI:] synonym: "C5H4N4O" RELATED FORMULA [PDBeChem:] synonym: "Oc1ncnc2CN=Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCXIHWGXUQTCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8974948 "Beilstein Registry Number" xref: PDBeChem:PPO "PDBeChem" is_a: CHEBI:38669 [Term] id: CHEBI:47364 name: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:39572 name: 4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione is_a: CHEBI:38669 [Term] id: CHEBI:50915 name: PP121 def: "A pyrrolopyridine that has formula C17H17N7." [] synonym: "1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N7" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=NVRXTLZYXZNATH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:716450 "ChEMBL COMPOUND" is_a: CHEBI:38669 relationship: has_role CHEBI:50914 relationship: has_role CHEBI:38637 is_a: CHEBI:46771 [Term] id: CHEBI:52309 name: 1-NM-PP1 def: "A pyrazolopyrimidine that has formula C20H21N5." [] synonym: "4-Amino-1-tert-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine" RELATED [ChEBI:] synonym: "1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:] synonym: "C20H21N5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=GDQXJQSQYMMKRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8278642 "Beilstein Registry Number" xref: SUBMITTER:221244-14-0 "CAS Registry Number" xref: ChEMBL:668329 "ChEMBL COMPOUND" is_a: CHEBI:38669 relationship: has_role CHEBI:38637 [Term] id: CHEBI:52310 name: 1-NA-PP1 def: "A pyrazolopyrimidine that has formula C19H19N5." [] synonym: "1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:] synonym: "4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine" RELATED [SUBMITTER:] synonym: "C19H19N5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=XSHQBIXMLULFEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8275174 "Beilstein Registry Number" xref: ChEMBL:530646 "ChEMBL COMPOUND" xref: SUBMITTER:221243-82-9 "CAS Registry Number" is_a: CHEBI:38669 relationship: has_role CHEBI:38637 [Term] id: CHEBI:38670 name: pyrrolopyrimidine synonym: "pyrrolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:17433 name: queuine alt_id: CHEBI:8709 alt_id: CHEBI:26487 alt_id: CHEBI:14998 def: "A pyrrolopyrimidine that has formula C12H15N5O3." [] synonym: "2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Queuine" EXACT [KEGG COMPOUND:] synonym: "7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine" RELATED [ChEBI:] synonym: "C12H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYROLENTHWJFLR-ACLDMZEESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:QUEUINE "MetaCyc" xref: KEGG COMPOUND:C01449 "KEGG COMPOUND" xref: KEGG COMPOUND:72496-59-4 "CAS Registry Number" is_a: CHEBI:38670 [Term] id: CHEBI:48036 name: N-glycosylpyrrolopyrimidine synonym: "N-glycosylpyrrolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:38670 is_a: CHEBI:21731 [Term] id: CHEBI:40125 name: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:37142 is_a: CHEBI:48036 [Term] id: CHEBI:44164 name: 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:48036 [Term] id: CHEBI:45836 name: 7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:48036 [Term] id: CHEBI:48267 name: tubercidin def: "A N-glycosylpyrrolopyrimidine that has formula C11H14N4O4." [] synonym: "Sparsomycin A" RELATED [ChemIDplus:] synonym: "7-Deazaadenosine" RELATED [ChemIDplus:] synonym: "7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDZZVAMISRMYHH-KCGFPETGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69-33-0 "CAS Registry Number" xref: Beilstein:38498 "Beilstein Registry Number" is_a: CHEBI:48036 relationship: has_role CHEBI:35610 [Term] id: CHEBI:40167 name: 5-iodotubercidin def: "An organoiodine compound that has formula C11H13IN4O4." [] synonym: "7-iodo-7-deazaadenosine" RELATED [ChEBI:] synonym: "5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" RELATED [PDBeChem:] synonym: "7-iodotubercidin" RELATED [ChEBI:] synonym: "C11H13IN4O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHSIXKUPQCKWBY-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:5ID "PDBeChem" xref: ChemIDplus:24386-93-4 "CAS Registry Number" xref: ChEMBL:260386 "ChEMBL COMPOUND" is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:48267 [Term] id: CHEBI:41931 name: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is_a: CHEBI:38670 [Term] id: CHEBI:41839 name: (2R)-3-\{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino\}propane-1,2-diol is_a: CHEBI:38670 [Term] id: CHEBI:45126 name: 7-aminomethyl-7-deazaguanine def: "A pyrrolopyrimidine that has formula C7H9N5O." [] synonym: "7-DEAZA-7-AMINOMETHYL-GUANINE" RELATED [PDBeChem:] synonym: "2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Aminomethyl-7-deazaguanine" EXACT [KEGG COMPOUND:] synonym: "C7H9N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCc1c[nH]c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PRF "PDBeChem" xref: KEGG COMPOUND:C16675 "KEGG COMPOUND" xref: Beilstein:521890 "Beilstein Registry Number" is_a: CHEBI:38670 relationship: is_conjugate_base_of CHEBI:58703 [Term] id: CHEBI:40308 name: 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:38670 [Term] id: CHEBI:40431 name: 2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one is_a: CHEBI:38670 [Term] id: CHEBI:40345 name: 9-deazahypoxanthine is_a: CHEBI:38670 [Term] id: CHEBI:45968 name: (2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine is_a: CHEBI:38670 [Term] id: CHEBI:64686 name: 7-formamidino-7-deazaguanine def: "A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position." [] synonym: "7-formamidino-7-carbaguanine" RELATED [ChEBI:] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "G(+) base" RELATED [ChEBI:] synonym: "archaeosine base" RELATED [ChEBI:] synonym: "C7H8N6O" RELATED FORMULA [ChEBI:] synonym: "NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=OBTVXWQPGMKACK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22032275 "PubMed citation" xref: CiteXplore:9242689 "PubMed citation" is_a: CHEBI:38670 is_a: CHEBI:35359 relationship: is_conjugate_base_of CHEBI:64684 [Term] id: CHEBI:38765 name: oxazolopyridine synonym: "oxazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38767 name: benzothiophenes alt_id: CHEBI:38766 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:38836 name: 1-benzothiophenes is_a: CHEBI:38767 [Term] id: CHEBI:20034 name: 3-hydroxy-2-formyl-1-benzothiophene is_a: CHEBI:38836 [Term] id: CHEBI:38837 name: 2-benzothiophenes is_a: CHEBI:38767 [Term] id: CHEBI:8772 name: raloxifene def: "A benzothiophene that has formula C28H27NO4S." [] synonym: "Raloxifene" EXACT [KEGG COMPOUND:] synonym: "LY 139481" RELATED [KEGG COMPOUND:] synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "raloxifeno" RELATED INN [ChemIDplus:] synonym: "raloxifene" RELATED INN [ChEBI:] synonym: "raloxifene" RELATED INN [ChemIDplus:] synonym: "raloxifenum" RELATED INN [ChemIDplus:] synonym: "(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone" RELATED [ChemIDplus:] synonym: "C28H27NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GZUITABIAKMVPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00481 "DrugBank" xref: ChemIDplus:84449-90-1 "CAS Registry Number" xref: Patent:EP62503 "Patent" xref: Beilstein:4890356 "Beilstein Registry Number" xref: KEGG COMPOUND:C07228 "KEGG COMPOUND" xref: Patent:US4418068 "Patent" is_a: CHEBI:38767 relationship: has_role CHEBI:50646 relationship: has_role CHEBI:50739 [Term] id: CHEBI:38768 name: phthalazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:5775 name: hydralazine def: "The 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent." [] synonym: "1-Hydrazinophthalazine" RELATED [ChemIDplus:] synonym: "hydralazinum" RELATED INN [ChemIDplus:] synonym: "hidralazina" RELATED INN [ChemIDplus:] synonym: "(1Z)-1(2H)-Phthalazinone hydrazone" RELATED [NIST Chemistry WebBook:] synonym: "Hydrazinophthalazine" RELATED [ChemIDplus:] synonym: "(2H)-Phthalazinone hydrazone" RELATED [ChemIDplus:] synonym: "Hypophthalin" RELATED [ChemIDplus:] synonym: "Hydrallazine" RELATED [NIST Chemistry WebBook:] synonym: "hydralazine" RELATED INN [KEGG DRUG:] synonym: "Hydralazin" RELATED [ChemIDplus:] synonym: "Hydrazone 1(2H)-phthalazinone" RELATED [ChemIDplus:] synonym: "6-Hydralazine" RELATED [ChemIDplus:] synonym: "1-hydrazinophthalazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phthalazinylhydrazine" RELATED [ChemIDplus:] synonym: "Idralazina" RELATED [ChemIDplus:] synonym: "phthalazin-1-ylhydrazine" RELATED [DrugBank:] synonym: "C8H8N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNc1nncc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4337 "Gmelin Registry Number" xref: Wikipedia:Hydralazine "Wikipedia" xref: ChemIDplus:86-54-4 "CAS Registry Number" xref: KEGG DRUG:D08044 "KEGG DRUG" xref: NIST Chemistry WebBook:86-54-4 "CAS Registry Number" xref: Patent:US2484029 "Patent" xref: ChEMBL:108788 "ChEMBL COMPOUND" xref: DrugBank:DB01275 "DrugBank" xref: CiteXplore:808562 "PubMed citation" xref: Beilstein:132615 "Beilstein Registry Number" xref: KEGG COMPOUND:C07040 "KEGG COMPOUND" xref: KEGG COMPOUND:86-54-4 "CAS Registry Number" is_a: CHEBI:38768 is_a: CHEBI:50893 is_a: CHEBI:52362 is_a: CHEBI:24631 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 [Term] id: CHEBI:38769 name: indazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:50138 name: lonidamine def: "An indazole that has formula C15H10Cl2N2O2." [] synonym: "diclondazolic acid" RELATED [ChemIDplus:] synonym: "DICA" RELATED [ChemIDplus:] synonym: "lonidamine" RELATED INN [ChemIDplus:] synonym: "1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "lonidaminum" RELATED INN [ChemIDplus:] synonym: "lonidamina" RELATED INN [ChemIDplus:] synonym: "1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "Doridamina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lonidamin" RELATED [ChEBI:] synonym: "C15H10Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)" RELATED InChI [ChEBI:] synonym: "InChIKey=WDRYRZXSPDWGEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:894483 "Beilstein Registry Number" xref: Patent:DE2310031 "Patent" xref: Patent:US3895026 "Patent" xref: ChemIDplus:50264-69-2 "CAS Registry Number" xref: ChEMBL:806025 "ChEMBL COMPOUND" is_a: CHEBI:38769 [Term] id: CHEBI:38770 name: cinnolines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38771 name: quinoxalines is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:38891 name: hydroxyquinoxaline synonym: "hydroxyquinoxalines" RELATED [ChEBI:] synonym: "hydroxyquinoxaline" EXACT [ChEBI:] is_a: CHEBI:38771 [Term] id: CHEBI:37940 name: cyclopentapyridine synonym: "cyclopentapyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38932 name: pyridopyrimidine synonym: "pyridopyrimidines" RELATED [ChEBI:] synonym: "pyridopyrimidine" EXACT [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:49791 name: PD173955 alt_id: CHEBI:38931 alt_id: CHEBI:49790 def: "An aryl sulfide that has formula C21H16Cl2N4OS." [] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" RELATED [ChEBI:] synonym: "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE" RELATED [PDBeChem:] synonym: "C21H16Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=VAARYSWULJUGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:459195 "ChEMBL COMPOUND" xref: Beilstein:10596453 "Beilstein Registry Number" xref: PDBeChem:P17 "PDBeChem" relationship: has_role CHEBI:38637 is_a: CHEBI:38932 is_a: CHEBI:35683 is_a: CHEBI:36683 [Term] id: CHEBI:39079 name: linkable PD173955 analogue def: "An analogue of PD173955 where the methylmercapto group is replaced by aminomethyl." [] synonym: "2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "PD173955 aminomethyl analogue" RELATED [ChEBI:] synonym: "C21H17Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=NUQCXBVHWKCTQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49791 is_a: CHEBI:38932 is_a: CHEBI:36683 [Term] id: CHEBI:43729 name: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:41589 name: 5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl\}pyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:42232 name: N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:41660 name: N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:44155 name: 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:47507 name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:47601 name: 6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino\}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 [Term] id: CHEBI:45263 name: N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:39305 name: imidazodiazepine synonym: "imidazodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:39304 name: coformycins relationship: has_role CHEBI:25605 is_a: CHEBI:39305 is_a: CHEBI:21731 [Term] id: CHEBI:27834 name: deoxycoformycin alt_id: CHEBI:4406 alt_id: CHEBI:23617 is_a: CHEBI:39304 [Term] id: CHEBI:27419 name: dehydrodeoxycoformycin alt_id: CHEBI:2325 alt_id: CHEBI:20812 is_a: CHEBI:39304 [Term] id: CHEBI:16213 name: coformycin alt_id: CHEBI:3810 alt_id: CHEBI:23358 alt_id: CHEBI:14013 def: "An N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins." [] synonym: "(R)-3,4,7,8-Tetrahydro-3-beta-D-ribofuranosylimidazo(4,5-d)(1,3)diazepin-8-ol" RELATED [ChemIDplus:] synonym: "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Coformycin" EXACT [KEGG COMPOUND:] synonym: "C11H16N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOOVTUPUBVHMPG-LODYRLCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7204504 "PubMed citation" xref: ChEMBL:141697 "ChEMBL COMPOUND" xref: MetaCyc:COFORMYCIN "MetaCyc" xref: ChemIDplus:11033-22-0 "CAS Registry Number" xref: CiteXplore:6860359 "PubMed citation" xref: CiteXplore:11913523 "PubMed citation" xref: Reaxys:5609987 "Reaxys Registry Number" xref: CiteXplore:14630012 "PubMed citation" xref: KEGG COMPOUND:C01677 "KEGG COMPOUND" xref: KEGG COMPOUND:11033-22-0 "CAS Registry Number" is_a: CHEBI:39304 relationship: is_conjugate_base_of CHEBI:57682 relationship: has_role CHEBI:50445 [Term] id: CHEBI:16299 name: dehydrocoformycin alt_id: CHEBI:2324 alt_id: CHEBI:20811 alt_id: CHEBI:12269 def: "A coformycin that has formula C11H14N4O5." [] synonym: "3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Oxocoformycin" RELATED [KEGG COMPOUND:] synonym: "C11H14N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2C(=O)CNC=Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PICFAMQFTUCMDC-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02243 "KEGG COMPOUND" is_a: CHEBI:39304 [Term] id: CHEBI:39306 name: pyrimidodiazepine synonym: "pyrimidodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:27714 name: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one alt_id: CHEBI:8679 alt_id: CHEBI:26449 is_a: CHEBI:39306 [Term] id: CHEBI:39307 name: benzazocine synonym: "benzazocines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:3171 name: bremazocine is_a: CHEBI:39307 [Term] id: CHEBI:6799 name: metazocine is_a: CHEBI:39307 [Term] id: CHEBI:7982 name: pentazocine is_a: CHEBI:39307 [Term] id: CHEBI:8056 name: phenazocine is_a: CHEBI:39307 [Term] id: CHEBI:39435 name: cycloheptafuran synonym: "cycloheptafurans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:46671 name: benzoxathiin synonym: "benzoxathiins" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:45642 name: 2-amino-4H-1,3-benzoxathiin-4-ol is_a: CHEBI:46671 [Term] id: CHEBI:46699 name: pyrazolopyridine synonym: "pyrazolopyridines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:42459 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine is_a: CHEBI:46699 is_a: CHEBI:48383 [Term] id: CHEBI:42663 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine is_a: CHEBI:46699 is_a: CHEBI:48383 [Term] id: CHEBI:46700 name: benzoxazole def: "Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton." [] synonym: "benzoxazoles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:51548 name: 1,3-benzoxazoles def: "Compounds based on a fused 1,3-oxazole and benzene bicyclic ring skeleton." [] is_a: CHEBI:46700 [Term] id: CHEBI:51603 name: 2-methylbenzoxazole def: "A 1,3-benzoxazole that has formula C8H7NO." [] synonym: "2-methyl-1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoxazole, 2-methyl-" RELATED [ChemIDplus:] synonym: "2-Methylbenzoxazol" RELATED [ChemIDplus:] synonym: "C8H7NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "Cc1nc2ccccc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQSHFKPKFISSNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:95-21-6 "CAS Registry Number" xref: Patent:US5151523 "Patent" xref: Beilstein:112297 "Beilstein Registry Number" xref: ChemIDplus:95-21-6 "CAS Registry Number" is_a: CHEBI:51548 relationship: has_role CHEBI:51217 [Term] id: CHEBI:3655 name: chlorzoxazone alt_id: CHEBI:47330 def: "3H-1,3-Benzoxazol-2-one in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm." [] synonym: "5-chloro-2-benzoxazolol" RELATED [NIST Chemistry WebBook:] synonym: "5-chlorobenzoxazolidone" RELATED [ChemIDplus:] synonym: "5-chlorobenzoxazolin-2-one" RELATED [ChEBI:] synonym: "5-chloro-2(3H)-benzoxazolone" RELATED [ChEBI:] synonym: "5-chloro-2-benzoxazolinone" RELATED [NIST Chemistry WebBook:] synonym: "Chlorzoxazone" EXACT [KEGG COMPOUND:] synonym: "5-chloro-2-benzoxazolone" RELATED [NIST Chemistry WebBook:] synonym: "chlorzoxazone" RELATED INN [ChemIDplus:] synonym: "chlorzoxazona" RELATED INN [ChemIDplus:] synonym: "5-chloro-2-hydroxybenzoxazole" RELATED [ChemIDplus:] synonym: "chlorzoxane" RELATED [DrugBank:] synonym: "2-hydroxy-5-chlorobenzoxazole" RELATED [ChemIDplus:] synonym: "5-chloro-1,3-benzoxazol-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorzoxazonum" RELATED INN [ChemIDplus:] synonym: "5-chloro-1,3-benzoxazol-2(3H)-one" RELATED [PDBeChem:] synonym: "CHLORZOXAZONE" EXACT [PDBeChem:] synonym: "C7H4ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc2cc(Cl)ccc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:95-25-0 "CAS Registry Number" xref: ChemIDplus:95-25-0 "CAS Registry Number" xref: Wikipedia:Chlorzoxazone "Wikipedia" xref: ChEMBL:415123 "ChEMBL COMPOUND" xref: DrugBank:DB00356 "DrugBank" xref: KEGG COMPOUND:C07931 "KEGG COMPOUND" xref: KEGG DRUG:D00771 "KEGG DRUG" xref: Patent:US2895877 "Patent" xref: Beilstein:638882 "Beilstein Registry Number" xref: PDBeChem:CLW "PDBeChem" is_a: CHEBI:51548 is_a: CHEBI:36683 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:35717 [Term] id: CHEBI:51549 name: benzisoxazole def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton." [] synonym: "benzisoxazoles" RELATED [ChEBI:] is_a: CHEBI:46700 [Term] id: CHEBI:51545 name: 1,2-benzoxazoles def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the O atom positioned adjacent to one of the positions of ring fusion." [] is_a: CHEBI:51549 [Term] id: CHEBI:51546 name: 2,1-benzoxazoles def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the N atom positioned adjacent to one of the positions of ring fusion." [] is_a: CHEBI:51549 [Term] id: CHEBI:46733 name: oxabicycloalkane synonym: "oxabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:46746 name: triazolopyridine synonym: "triazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46771 name: pyrrolopyridine synonym: "pyrrolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46829 name: benzoxadiazole synonym: "benzoxadiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:52118 name: HCK-123 dye def: "A benzoxadiazole that has formula C16H24N6O4." [] synonym: "LysoTracker Yellow HCK-123" RELATED [ChEBI:] synonym: "N-[2-(dimethylamino)ethyl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N6O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N6O4/c1-21(2)11-10-18-14(23)6-4-3-5-9-17-12-7-8-13(22(24)25)16-15(12)19-26-20-16/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=WIOHDRVBBRICQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46829 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52162 name: 7-nitrobenzoxadiazole-6-aminohexanoic acid def: "A benzoxadiazole that has formula C12H14N4O5." [] synonym: "N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid" RELATED [ChemIDplus:] synonym: "NBD-X" RELATED [ChEBI:] synonym: "6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid" RELATED [ChEBI:] synonym: "Nbd-amha" RELATED [ChemIDplus:] synonym: "C12H14N4O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=DJFNQJJTTPMBIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88235-25-0 "CAS Registry Number" is_a: CHEBI:46829 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52305 name: 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole def: "A benzoxadiazole that has formula C13H10N4O3." [] synonym: "7-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GZFKJMWBKTUNJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:889264 "ChEMBL COMPOUND" xref: ChemIDplus:18378-20-6 "CAS Registry Number" xref: Beilstein:1148439 "Beilstein Registry Number" is_a: CHEBI:46829 relationship: has_role CHEBI:51217 [Term] id: CHEBI:46866 name: pyrrolopyrazole synonym: "pyrrolopyrazoles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:46869 name: indenopyrazole synonym: "indenopyrazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46899 name: benzothiazine synonym: "benzothiazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46906 name: imidazotriazine synonym: "imidazotriazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46908 name: imidazopyridine synonym: "imidazopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:10125 name: zolpidem def: "An imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position." [] synonym: "zolpidem" RELATED INN [KEGG DRUG:] synonym: "N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "zolpidemum" RELATED INN [DrugBank:] synonym: "C19H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07219 "KEGG COMPOUND" xref: Patent:EP50563 "Patent" xref: KEGG DRUG:D08690 "KEGG DRUG" xref: NIST Chemistry WebBook:82626-48-0 "CAS Registry Number" xref: ChEMBL:180965 "ChEMBL COMPOUND" xref: KEGG DRUG:82626-48-0 "CAS Registry Number" xref: KEGG COMPOUND:82626-48-0 "CAS Registry Number" xref: Beilstein:4355785 "Beilstein Registry Number" xref: DrugBank:82626-48-0 "CAS Registry Number" xref: Patent:US4382938 "Patent" xref: DrugBank:DB00425 "DrugBank" xref: Wikipedia:Zolpidem "Wikipedia" xref: ChemIDplus:82626-48-0 "CAS Registry Number" is_a: CHEBI:46908 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:51373 relationship: has_role CHEBI:35717 [Term] id: CHEBI:59952 name: 4-azabenzimidazole def: "The [4,5-b]-fused isomer of imidazopyridine." [] synonym: "1H-imidazo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Azabenzimidazole" RELATED [ChemIDplus:] synonym: "3,4-Diazaindole" RELATED [ChemIDplus:] synonym: "1-Deazapurine" RELATED [ChemIDplus:] synonym: "Pyrido(2,3-d)imidazole" RELATED [ChemIDplus:] synonym: "3H-imidazo[4,5-b]pyridine" RELATED [ChEBI:] synonym: "azabenzimidazole" RELATED [ChEBI:] synonym: "C6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cnc2nc[nH]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=GAMYYCRTACQSBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:273-21-2 "CAS Registry Number" xref: Patent:US4977144 "Patent" xref: Gmelin:2527614 "Gmelin Registry Number" xref: CiteXplore:8070089 "PubMed citation" xref: Reaxys:2600 "Reaxys Registry Number" xref: Beilstein:2600 "Beilstein Registry Number" is_a: CHEBI:46908 [Term] id: CHEBI:61014 name: PD123319 def: "An imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively" [] synonym: "PD-123319" RELATED [ChemIDplus:] synonym: "PD 123319" RELATED [ChemIDplus:] synonym: "(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H32N4O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTVFDAKLDMYCR-NDEPHWFRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:130663-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C15553 "KEGG COMPOUND" xref: CiteXplore:12021572 "PubMed citation" xref: CiteXplore:12072577 "PubMed citation" xref: CiteXplore:16354763 "PubMed citation" xref: CiteXplore:9720792 "PubMed citation" xref: CiteXplore:7698212 "PubMed citation" xref: CiteXplore:9030909 "PubMed citation" xref: CiteXplore:1956044 "PubMed citation" xref: ChEMBL:281910 "ChEMBL COMPOUND" xref: Reaxys:4848847 "Reaxys Registry Number" xref: CiteXplore:8730746 "PubMed citation" xref: CiteXplore:15703421 "PubMed citation" xref: CiteXplore:11606327 "PubMed citation" xref: CiteXplore:9296348 "PubMed citation" xref: CiteXplore:9554815 "PubMed citation" xref: CiteXplore:11444501 "PubMed citation" xref: CiteXplore:9570482 "PubMed citation" xref: CiteXplore:15294451 "PubMed citation" xref: CiteXplore:8874148 "PubMed citation" xref: CiteXplore:8549630 "PubMed citation" xref: CiteXplore:9514193 "PubMed citation" xref: CiteXplore:10604953 "PubMed citation" xref: CiteXplore:11429622 "PubMed citation" is_a: CHEBI:46908 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:51451 relationship: has_role CHEBI:61016 [Term] id: CHEBI:34988 name: sulmazole def: "An imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent." [] synonym: "2-[2-methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridine" RELATED [ChemIDplus:] synonym: "sulmazole" RELATED INN [ChemIDplus:] synonym: "sulmazolum" RELATED INN [ChemIDplus:] synonym: "sulmazol" RELATED INN [ChemIDplus:] synonym: "2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XMFCOYRWYYXZMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US3985891 "Patent" xref: Patent:NL7401254 "Patent" xref: ChEMBL:141370 "ChEMBL COMPOUND" xref: ChemIDplus:73384-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C13749 "KEGG COMPOUND" xref: KEGG COMPOUND:73384-60-8 "CAS Registry Number" is_a: CHEBI:46908 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:63957 is_a: CHEBI:35813 [Term] id: CHEBI:46910 name: furopyrimidine synonym: "furopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46956 name: thiazolopyridine synonym: "thiazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46969 name: benzoxazine synonym: "benzoxazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:59054 name: N-methylisatoic anhydride def: "A 3,1-benzoxazin-1,4-dione having an N-methyl substituent." [] synonym: "N-Methyl IA" RELATED [ChemIDplus:] synonym: "Methyl-N-carboxyanthranilic anhydride" RELATED [ChemIDplus:] synonym: "1-methyl-3,1-benzoxazine-2,4-dione" RELATED [ChEBI:] synonym: "1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO3" RELATED FORMULA [ChEBI:] synonym: "Cn1c2ccccc2c(=O)oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJMRWDHBVCNLTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:383957 "Beilstein Registry Number" xref: ChEMBL:1343942 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:10328-92-4 "CAS Registry Number" xref: ChemIDplus:10328-92-4 "CAS Registry Number" is_a: CHEBI:46969 [Term] id: CHEBI:119486 name: efavirenz alt_id: CHEBI:47396 alt_id: CHEBI:190461 alt_id: CHEBI:4760 def: "1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection." [] synonym: "(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one" RELATED [ChEMBL:] synonym: "6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one" RELATED [ChEMBL:] synonym: "(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one" RELATED [ChemIDplus:] synonym: "(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE" RELATED [PDBeChem:] synonym: "(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one" RELATED [PDBeChem:] synonym: "Efavirenz" EXACT [KEGG COMPOUND:] synonym: "C14H9ClF3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP582455 "Patent" xref: ChemIDplus:154598-52-4 "CAS Registry Number" xref: Patent:US5519021 "Patent" xref: Wikipedia:Efavirenz "Wikipedia" xref: DrugBank:DB00625 "DrugBank" xref: Beilstein:7387333 "Beilstein Registry Number" xref: ChEMBL:474719 "ChEMBL COMPOUND" xref: KEGG DRUG:D00896 "KEGG DRUG" xref: ChEMBL:10576692 "PubMed citation" xref: PDBeChem:EFZ "PDBeChem" xref: ChEMBL:10673109 "PubMed citation" xref: KEGG COMPOUND:C08088 "KEGG COMPOUND" xref: KEGG COMPOUND:154598-52-4 "CAS Registry Number" is_a: CHEBI:46969 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:60343 name: 1-methyl-7-nitroisatoic anhydride def: "A 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position." [] synonym: "1-methyl-7-nitro-1H-benzo[d][1,3]oxazine-2,4-dione" RELATED [SUBMITTER:] synonym: "1M7" RELATED [SUBMITTER:] synonym: "1-methyl-7-nitro-2H-3,1-benzoxazine-2,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6N2O5" RELATED FORMULA [ChEBI:] synonym: "Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6N2O5/c1-10-7-4-5(11(14)15)2-3-6(7)8(12)16-9(10)13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MULNCJWAVSDEKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1128381 "Beilstein Registry Number" is_a: CHEBI:46969 is_a: CHEBI:35716 [Term] id: CHEBI:46977 name: thienothiazine synonym: "thienothiazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:47029 name: thienoimidazole synonym: "thienoimidazoles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:47783 name: cyclopentafuran synonym: "cyclopentafurans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:47790 name: furofuran synonym: "furofurans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:48035 name: imidazothiadiazine synonym: "imidazothiadiazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48275 name: oxazolopyrazine synonym: "oxazolopyrazines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:48276 name: pyridopyrazine synonym: "pyridopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48277 name: triazolopyrazine synonym: "triazolopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:39959 name: (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine def: "A triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin." [] synonym: "(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE" EXACT [PDBeChem:] synonym: "C18H19F6N5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKRZILQBKJWDS-WMFXKJRFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11103093 "Beilstein Registry Number" xref: CiteXplore:17433672 "PubMed citation" xref: PDBeChem:417 "PDBeChem" xref: Reaxys:11103093 "Reaxys Registry Number" xref: ChEMBL:497258 "ChEMBL COMPOUND" is_a: CHEBI:48277 is_a: CHEBI:37143 is_a: CHEBI:36820 relationship: has_role CHEBI:60258 relationship: has_functional_parent CHEBI:40237 [Term] id: CHEBI:40237 name: sitagliptin def: "A triazolopyrazine that has formula C16H15F6N5O." [] synonym: "MK-0431" RELATED [DrugBank:] synonym: "(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE" RELATED [PDBeChem:] synonym: "C16H15F6N5O" RELATED FORMULA [PDBeChem:] synonym: "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sitagliptin "Wikipedia" xref: ChEMBL:463589 "ChEMBL COMPOUND" xref: PDBeChem:715 "PDBeChem" xref: Beilstein:9962060 "Beilstein Registry Number" xref: DrugBank:DB01261 "DrugBank" xref: ChemIDplus:486460-32-6 "CAS Registry Number" is_a: CHEBI:48277 is_a: CHEBI:37143 relationship: has_role CHEBI:48353 relationship: has_role CHEBI:60258 [Term] id: CHEBI:48337 name: pyrrolopyrazine synonym: "pyrrolopyrazines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:42781 name: (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 [Term] id: CHEBI:32315 name: zopiclone def: "A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position." [] synonym: "6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "zopiclona" RELATED INN [DrugBank:] synonym: "6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-zopiclone" RELATED [DrugBank:] synonym: "zopiclonum" RELATED INN [DrugBank:] synonym: "zopiclone" RELATED INN [KEGG DRUG:] synonym: "C17H17ClN6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01372 "KEGG DRUG" xref: KEGG DRUG:43200-80-2 "CAS Registry Number" xref: DrugBank:DB01198 "DrugBank" xref: Beilstein:768704 "Beilstein Registry Number" xref: Patent:DE2300491 "Patent" xref: Wikipedia:Zopiclone "Wikipedia" xref: ChEMBL:324263 "ChEMBL COMPOUND" xref: ChemIDplus:43200-80-2 "CAS Registry Number" xref: Patent:US3862149 "Patent" xref: DrugBank:43200-80-2 "CAS Registry Number" is_a: CHEBI:48337 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:35717 is_a: CHEBI:36683 [Term] id: CHEBI:53760 name: eszopiclone def: "The (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use." [] synonym: "eszopiclone" RELATED INN [KEGG DRUG:] synonym: "(S)-Zopiclone" RELATED [ChemIDplus:] synonym: "Esopiclone" RELATED [DrugBank:] synonym: "(+)-Zopiclone" RELATED [ChemIDplus:] synonym: "(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate" RELATED [ChemIDplus:] synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00402 "DrugBank" xref: ChemIDplus:138729-47-2 "CAS Registry Number" xref: Beilstein:8794636 "Beilstein Registry Number" xref: Wikipedia:Eszopiclone "Wikipedia" xref: KEGG DRUG:138729-47-2 "CAS Registry Number" xref: KEGG DRUG:D02624 "KEGG DRUG" xref: ChEMBL:521334 "ChEMBL COMPOUND" is_a: CHEBI:32315 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35488 relationship: is_enantiomer_of CHEBI:53762 [Term] id: CHEBI:53762 name: (5R)-zopiclone def: "The (5R)-enantiomer of zopiclone." [] synonym: "zopiclone" RELATED INN [DrugBank:] synonym: "(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01198 "DrugBank" xref: Beilstein:10709343 "Beilstein Registry Number" xref: ChEMBL:521333 "ChEMBL COMPOUND" is_a: CHEBI:32315 relationship: is_enantiomer_of CHEBI:53760 [Term] id: CHEBI:48382 name: imidazopyridazine synonym: "imidazopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:43525 name: 1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl\}phenyl)ethanone is_a: CHEBI:48382 [Term] id: CHEBI:41022 name: 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione is_a: CHEBI:48382 [Term] id: CHEBI:48383 name: pyrazolopyridazine synonym: "pyrazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48384 name: triazolopyridazine synonym: "triazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:43258 name: (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione is_a: CHEBI:48384 [Term] id: CHEBI:48393 name: pyridazinodiazepine synonym: "pyridazinodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48395 name: furodioxole synonym: "furodioxoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:48401 name: oxazinooxazine synonym: "oxazinooxazines" RELATED [ChEBI:] synonym: "oxazinooxazine" EXACT [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:48364 name: 3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene def: "An oxazinooxazine that has formula C12H23NO2." [] synonym: "3,3,7,7,9a-pentamethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3,6,6,8a-Pentamethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine" RELATED [ChEBI:] synonym: "C12H23NO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)COC2(C)OCC(C)(C)CN2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXCGBGUJRISVDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 [Term] id: CHEBI:48370 name: 8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene def: "An oxazinooxazine that has formula C15H29NO2." [] synonym: "9a-butyl-3,3,7,7-tetramethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "8a-butyl-3,3,6,6-tetramethyl-1,8-dioxa-quinolizidine" RELATED [ChEBI:] synonym: "8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "C15H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC12OCC(C)(C)CN1CC(C)(C)CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NAIHRQMSYNTWEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 [Term] id: CHEBI:48435 name: triazolopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:40850 name: 8-azaxanthine def: "A triazolopyrimidine that has formula C4H3N5O2." [] synonym: "3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthazol" RELATED [ChemIDplus:] synonym: "8-AZAXANTHINE" EXACT [PDBeChem:] synonym: "Azaxanthine" RELATED [ChemIDplus:] synonym: "2,6-Dioxy-8-azapurine" RELATED [ChemIDplus:] synonym: "2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione" RELATED [DrugBank:] synonym: "C4H3N5O2" RELATED FORMULA [ChemIDplus:] synonym: "O=c1[nH]c2nn[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=KVGVQTOQSNJTJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01875 "DrugBank" xref: Beilstein:515757 "Beilstein Registry Number" xref: ChEMBL:464722 "ChEMBL COMPOUND" xref: PDBeChem:AZA "PDBeChem" xref: ChemIDplus:1468-26-4 "CAS Registry Number" is_a: CHEBI:48435 [Term] id: CHEBI:47124 name: N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is_a: CHEBI:48435 is_a: CHEBI:36683 [Term] id: CHEBI:27091 name: triazolopyrimidine relationship: has_role CHEBI:22180 is_a: CHEBI:48435 [Term] id: CHEBI:63486 name: 8-azaguanine alt_id: CHEBI:40862 def: "A triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively." [] synonym: "Guanazol" RELATED [ChemIDplus:] synonym: "5-Amino-1H-v-triazolo(d)pyrimidin-7-ol" RELATED [ChemIDplus:] synonym: "Pathocidine" RELATED [NIST Chemistry WebBook:] synonym: "Azaguanine-8" RELATED [ChemIDplus:] synonym: "3-amino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one" RELATED [ChEBI:] synonym: "8 AG" RELATED [ChemIDplus:] synonym: "Guanazolo" RELATED [NIST Chemistry WebBook:] synonym: "5-Amino-1,4-dihydro-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one" RELATED [ChemIDplus:] synonym: "Pathocidin" RELATED [NIST Chemistry WebBook:] synonym: "AZG" RELATED [ChemIDplus:] synonym: "5-Amino-1,6-dihydro-7H-v-triazolo(4,5-d)pyrimidin-7-one" RELATED [ChemIDplus:] synonym: "Azaguanine" RELATED [ChemIDplus:] synonym: "5-Amino-7-hydroxy-1H-v-triazolo(d)pyrimidine" RELATED [ChemIDplus:] synonym: "5-amino-1H-triazolo[4,5-d]pyrimidin-7-ol" RELATED [NIST Chemistry WebBook:] synonym: "5-amino-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N6O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]nnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=LPXQRXLUHJKZIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:464721 "ChEMBL COMPOUND" xref: DrugBank:DB01667 "DrugBank" xref: NIST Chemistry WebBook:134-58-7 "CAS Registry Number" xref: MetaCyc:CPD0-1143 "MetaCyc" xref: ChemIDplus:134-58-7 "CAS Registry Number" xref: Wikipedia:Azaguanine "Wikipedia" xref: CiteXplore:22043012 "PubMed citation" xref: Reaxys:610785 "Reaxys Registry Number" xref: PDBeChem:AZG "PDBeChem" is_a: CHEBI:48435 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35610 [Term] id: CHEBI:48437 name: cyclopentapyrimidine synonym: "cyclopentapyrimidines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:48506 name: oxazolopyrimidine synonym: "oxazolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:44033 name: 5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one is_a: CHEBI:48506 [Term] id: CHEBI:48514 name: pyrimidopyrimidine synonym: "pyrimidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48616 name: benzoxathiine synonym: "benzoxathiines" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:48628 name: tetrazolopyridine synonym: "tetrazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:42931 name: (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol is_a: CHEBI:48628 [Term] id: CHEBI:48653 name: thienothiophene synonym: "thienothiophenes" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:48655 name: pyrroloimidazole synonym: "pyrroloimidazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48684 name: benzothiazepine synonym: "benzothiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:101278 name: diltiazem alt_id: CHEBI:4602 def: "The (S,S)-diastereoisomer of 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension." [] synonym: "DILTIAZEM" EXACT [ChEMBL:] synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester" RELATED [ChEMBL:] synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "diltiazemum" RELATED INN [ChemIDplus:] synonym: "(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate" RELATED [ChEMBL:] synonym: "diltiazem" RELATED INN [ChemIDplus:] synonym: "(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one" RELATED [ChEBI:] synonym: "(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester" RELATED [ChEBI:] synonym: "Diltiazem" EXACT [KEGG COMPOUND:] synonym: "C22H26N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07845 "KEGG DRUG" xref: ChemIDplus:42399-41-7 "CAS Registry Number" xref: Patent:US3562257 "Patent" xref: Patent:US4552695 "Patent" xref: Wikipedia:Diltiazem "Wikipedia" xref: NIST Chemistry WebBook:42399-41-7 "CAS Registry Number" xref: Beilstein:3573079 "Beilstein Registry Number" xref: Patent:DE1805714 "Patent" xref: DrugBank:DB00343 "DrugBank" xref: Patent:DE3415035 "Patent" xref: KEGG COMPOUND:42399-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C06958 "KEGG COMPOUND" is_a: CHEBI:48684 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35674 [Term] id: CHEBI:48874 name: thiadiazolopyridazine synonym: "thiadiazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:9528 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione is_a: CHEBI:48874 is_a: CHEBI:37141 [Term] id: CHEBI:9529 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is_a: CHEBI:48874 is_a: CHEBI:37141 [Term] id: CHEBI:48880 name: pyranothiazole synonym: "pyranothiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:44187 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is_a: CHEBI:48880 [Term] id: CHEBI:44507 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is_a: CHEBI:48880 [Term] id: CHEBI:48896 name: imidazooxazine synonym: "imidazooxazines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:63073 name: imidazo[2,1-b][1,3]oxazines def: "Any imidazooxazine resulting from the fusion of the bond between positions 2 and 1 of an imidazole with the bond between positions 2 and 3 of a 1,3-oxazine, and derivatives." [] is_a: CHEBI:48896 [Term] id: CHEBI:63071 name: 2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine def: "A member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated." [] synonym: "2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N3O3" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cn2CCCOc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N3O3/c10-9(11)5-4-8-2-1-3-12-6(8)7-5/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGUPFJCBHZZBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US7666864 "Patent" xref: Patent:US7678791 "Patent" is_a: CHEBI:35716 is_a: CHEBI:63073 is_a: CHEBI:64973 [Term] id: CHEBI:63074 name: 5H-imidazo[2,1-b][1,3]oxazine def: "A member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine." [] synonym: "C6H6N2O" RELATED FORMULA [ChEBI:] synonym: "C1C=COc2nccn12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O/c1-3-8-4-2-7-6(8)9-5-1/h1-2,4-5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFGLSUVQFZLTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63073 [Term] id: CHEBI:48909 name: imidazothiazole synonym: "imidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:47318 name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime is_a: CHEBI:48909 is_a: CHEBI:36683 is_a: CHEBI:22307 [Term] id: CHEBI:48910 name: thienopyran synonym: "thienopyrans" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:48911 name: cyclopentathiazole synonym: "cyclopentathiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:46181 name: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine is_a: CHEBI:48911 is_a: CHEBI:24271 [Term] id: CHEBI:48912 name: benzotriazole synonym: "benzotriazoles" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:50752 name: pyrazolotriazole synonym: "pyrazolotriazole" EXACT [ChEBI:] synonym: "pyrazolotriazoles" RELATED [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:167099 name: benzo[d]isothiazol-3-one def: "An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion." [] synonym: "BIT" RELATED [ChEBI:] synonym: "1,2-Benzisothiazoline-3-one" RELATED [ChemIDplus:] synonym: "1,2-benzisothiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "IPX" RELATED [ChemIDplus:] synonym: "1,2-Benzisothiazol-3(2H)-one" RELATED [ChemIDplus:] synonym: "C7H5NOS" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2634-33-5 "CAS Registry Number" xref: Beilstein:119510 "Beilstein Registry Number" xref: CiteXplore:6446435 "PubMed citation" is_a: CHEBI:38101 is_a: CHEBI:27171 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:50427 [Term] id: CHEBI:62886 name: thiopyranopyrimidine def: "Any organic heterobicyclic compound containing ortho-fused thiopyran and pyrimidine rings." [] synonym: "thinopyrimidines" RELATED [ChEBI:] synonym: "thinopyrimidine" RELATED [ChEBI:] synonym: "thiopyranopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:62878 name: XAV939 def: "A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group." [] synonym: "2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol" RELATED [IUPAC:] synonym: "C14H11F3N2OS" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGQSVMIPOVQAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20421945 "Reaxys Registry Number" xref: ChEMBL:731324 "ChEMBL COMPOUND" xref: SUBMITTER:19759537 "PubMed citation" xref: CiteXplore:21077691 "PubMed citation" xref: CiteXplore:21706018 "PubMed citation" xref: CiteXplore:20565110 "PubMed citation" is_a: CHEBI:62886 is_a: CHEBI:37143 relationship: has_role CHEBI:62887 [Term] id: CHEBI:63697 name: pyrrolidinopiperidine def: "Any organic heterobicyclic compound containing ortho-fused pyrrolidine and piperidine rings." [] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:23825 name: dibenzodioxine def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." [] synonym: "dioxins" RELATED [ChEBI:] synonym: "dibenzodioxines" RELATED [ChEBI:] synonym: "dibenzodioxins" RELATED [ChEBI:] synonym: "oxanthrenes" RELATED [ChEBI:] relationship: has_role CHEBI:35703 is_a: CHEBI:26979 is_a: CHEBI:27171 [Term] id: CHEBI:17036 name: dibenzo[1,4]dioxine-2,3-dione alt_id: CHEBI:14138 alt_id: CHEBI:23679 alt_id: CHEBI:4498 def: "A dibenzodioxine that has formula C12H6O4." [] synonym: "oxanthrene-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzo[b,e][1,4]dioxine-2,3-dione" RELATED [IUPAC:] synonym: "Diphenylene dioxide 2,3-quinone" RELATED [ChemIDplus:] synonym: "Dibenzo[1,4]dioxin-2,3-dione" RELATED [KEGG COMPOUND:] synonym: "C12H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=c1cc2oc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OEZWQQMRIGCJRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1376588 "Beilstein Registry Number" xref: ChemIDplus:6859-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C03861 "KEGG COMPOUND" is_a: CHEBI:23825 [Term] id: CHEBI:36682 name: polychlorinated dibenzodioxine is_a: CHEBI:23825 is_a: CHEBI:36683 [Term] id: CHEBI:27785 name: 1,2,3,4-tetrachlorodibenzodioxine alt_id: CHEBI:18856 alt_id: CHEBI:478 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "1,2,3,4-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-Tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHHDLMTUOLVHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:326858 "ChEMBL COMPOUND" xref: ChemIDplus:30746-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:30746-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C11058 "KEGG COMPOUND" xref: KEGG COMPOUND:30746-58-8 "CAS Registry Number" is_a: CHEBI:36682 [Term] id: CHEBI:27936 name: 1,3,6,8-tetrachlorodibenzodioxine alt_id: CHEBI:18906 alt_id: CHEBI:516 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "1,3,6,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,3,6,8-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTQFXRBLGNEOGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33423-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:33423-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C11059 "KEGG COMPOUND" xref: KEGG COMPOUND:33423-92-6 "CAS Registry Number" is_a: CHEBI:36682 [Term] id: CHEBI:28119 name: 2,3,7,8-tetrachlorodibenzodioxine alt_id: CHEBI:19302 alt_id: CHEBI:869 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxine" RELATED [ChemIDplus:] synonym: "Dioxin" RELATED [ChemIDplus:] synonym: "tetradioxin" RELATED [NIST Chemistry WebBook:] synonym: "TCDD" RELATED [KEGG COMPOUND:] synonym: "2,3,7,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGUFODBRKLSHSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1746-01-6 "CAS Registry Number" xref: Wikipedia:2\,3\,7\,8-Tetrachlorodibenzo-P-Dioxin "Wikipedia" xref: Beilstein:271116 "Beilstein Registry Number" xref: ChEMBL:143756 "ChEMBL COMPOUND" xref: Gmelin:366537 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1746-01-6 "CAS Registry Number" xref: KEGG COMPOUND:1746-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C07557 "KEGG COMPOUND" is_a: CHEBI:36682 [Term] id: CHEBI:64096 name: benzodioxine def: "Any organic heterobicyclic compound containing ortho-fused benzene and dioxine rings." [] synonym: "benzodioxines" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:64196 name: thiazolopyrimidine synonym: "thiazolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:64471 name: furopyrrole is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:64470 name: tensidol A def: "A furopyrrole that is 6-benzyl-6H-furo[2,3-b]pyrrole which is substituted by hydroxy groups at positions 3 and 4, and in which the hydrogen attached to the nitrogen is replaced by a benzyl group." [] synonym: "6-benzyl-6H-furo[2,3-b]pyrrole-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H11NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1coc2n(Cc3ccccc3)cc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11NO3/c15-10-7-14(6-9-4-2-1-3-5-9)13-12(10)11(16)8-17-13/h1-5,7-8,15-16H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGSHHBZFOCFAIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17080684 "PubMed citation" xref: Reaxys:21944347 "Reaxys Registry Number" xref: CiteXplore:20461106 "PubMed citation" is_a: CHEBI:64471 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64950 name: pyrrolizidine def: "A bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom." [] synonym: "Hexahydropyrrolizine" RELATED [ChemIDplus:] synonym: "1-Azabicyclo(3.3.0)octane" RELATED [ChemIDplus:] synonym: "hexahydro-1H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,6,7,8-hexahydro-1H-pyrrolizine" RELATED [IUPAC:] synonym: "1-azabicyclo[3.3.0]octane" RELATED [ChEBI:] synonym: "C7H13N" RELATED FORMULA [ChEBI:] synonym: "C1CC2CCCN2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ADRDEXBBJTUCND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:643-20-9 "CAS Registry Number" xref: Reaxys:103088 "Reaxys Registry Number" xref: ChemIDplus:643-20-9 "CAS Registry Number" xref: Wikipedia:Pyrrolizidine "Wikipedia" is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:64948 name: pyrrolizidine alkaloid def: "An alkalod based on the structure of pyrrolizidine." [] synonym: "pyrrolizidine alkaloids" RELATED [ChEBI:] xref: CiteXplore:22363737 "PubMed citation" xref: CiteXplore:19545881 "PubMed citation" xref: CiteXplore:21288541 "PubMed citation" xref: Wikipedia:Pyrrolizidine_alkaloid "Wikipedia" xref: CiteXplore:22519982 "PubMed citation" xref: CiteXplore:22566491 "PubMed citation" is_a: CHEBI:22315 relationship: has_parent_hydride CHEBI:64950 [Term] id: CHEBI:6980 name: monocrotaline def: "A pyrrolizidine alkaloid that has formula C16H23NO6." [] synonym: "Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate" RELATED [ChemIDplus:] synonym: "Monocrotaline" EXACT [KEGG COMPOUND:] synonym: "(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione" RELATED [ChemIDplus:] synonym: "Testosterone oenanthate" RELATED [ChemIDplus:] synonym: "C16H23NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVCMHGGNRFRMAD-XFGHUUIASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:315-22-0 "CAS Registry Number" xref: ChemIDplus:315-22-0 "CAS Registry Number" xref: ChEMBL:544875 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10350 "KEGG COMPOUND" is_a: CHEBI:64948 [Term] id: CHEBI:64973 name: bicyclic nitroimidazole def: "Any organic heterobicyclic compound comprising two ortho-fused rings, one of which is a 4-nitroimidazole." [] synonym: "bicyclic nitroimidazoles" RELATED [ChEBI:] xref: CiteXplore:19641733 "PubMed citation" xref: CiteXplore:19039139 "PubMed citation" xref: Patent:WO9701562 "Patent" xref: Patent:EP2254892 "Patent" xref: Patent:WO2009120789 "Patent" xref: CiteXplore:19209893 "PubMed citation" xref: CiteXplore:22266946 "PubMed citation" xref: CiteXplore:22023140 "PubMed citation" xref: Patent:US6087358 "Patent" xref: Patent:NZ587096 "Patent" xref: Patent:US2009281088 "Patent" xref: CiteXplore:22244759 "PubMed citation" xref: Patent:EP0866793 "Patent" is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:35716 [Term] id: CHEBI:33833 name: heteroarene def: "A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2)." [] synonym: "heteroarenes" EXACT IUPAC_NAME [IUPAC:] synonym: "hetarenes" RELATED [IUPAC:] is_a: CHEBI:33659 is_a: CHEBI:24532 [Term] id: CHEBI:38179 name: monocyclic heteroarene synonym: "monocyclic heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33833 [Term] id: CHEBI:30366 name: imidazolide def: "A monocyclic heteroarene that has formula C3H3N2." [] synonym: "im" RELATED [IUPAC:] synonym: "imidazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "imidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "c1c[n-]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBFYUZGYRGXSFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:485724 "Gmelin Registry Number" xref: NIST Chemistry WebBook:36954-03-7 "CAS Registry Number" is_a: CHEBI:38179 relationship: is_conjugate_base_of CHEBI:16069 [Term] id: CHEBI:33140 name: pyrazolium def: "A monocyclic heteroarene that has formula C3H5N2." [] synonym: "H2pz(+)" RELATED [IUPAC:] synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "c1c[nH][nH+]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:1560992 "Beilstein Registry Number" xref: Gmelin:323116 "Gmelin Registry Number" xref: Beilstein:6917432 "Beilstein Registry Number" is_a: CHEBI:38179 relationship: is_conjugate_acid_of CHEBI:17241 [Term] id: CHEBI:38180 name: polycyclic heteroarene synonym: "polycyclic heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33833 [Term] id: CHEBI:48268 name: 1H-azepino[5,4,3-cd]indole def: "A polycyclic heteroarene that has formula C11H8N2." [] synonym: "1H-azepino[5,4,3-cd]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cnccc3c[nH]c(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXGYZOISMWKYNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38180 [Term] id: CHEBI:23325 name: clavicipitic acid def: "An ergot alkaloid that has formula C16H18N2O2." [] synonym: "6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4706032 "Beilstein Registry Number" xref: Beilstein:554154 "Beilstein Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:48268 [Term] id: CHEBI:48269 name: (-)-cis-clavicipitic acid def: "A clavicipitic acid that has formula C16H18N2O2." [] synonym: "(4S,6S)-clavicipitic acid" RELATED [ChEBI:] synonym: "(4S,6S)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4706034 "Beilstein Registry Number" is_a: CHEBI:23325 [Term] id: CHEBI:48270 name: (-)-trans-clavicipitic acid def: "A clavicipitic acid that has formula C16H18N2O2." [] synonym: "(4S,6R)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6R)-clavicipitic acid" RELATED [ChEBI:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4706035 "Beilstein Registry Number" is_a: CHEBI:23325 [Term] id: CHEBI:52362 name: ortho-fused heteroarene def: "An ortho-fused compound in which at least one of the rings contains at least one heteroatom." [] synonym: "ortho-fused heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33637 is_a: CHEBI:38180 [Term] id: CHEBI:39252 name: pyridophenoxazine synonym: "pyridophenoxazines" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:38180 [Term] id: CHEBI:27323 name: xanthommatins is_a: CHEBI:25690 is_a: CHEBI:39252 [Term] id: CHEBI:16274 name: 5,12-dihydroxanthommatin alt_id: CHEBI:1991 alt_id: CHEBI:12073 alt_id: CHEBI:20505 def: "A xanthommatin that has formula C20H15N3O8." [] synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-6,12-dihydro-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-Dihydroxanthommatin" EXACT [KEGG COMPOUND:] synonym: "C20H15N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5,8,23H,4,6,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=YDHIWWOBUBEBOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25705-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C03476 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57710 is_a: CHEBI:27323 [Term] id: CHEBI:16550 name: xanthommatin alt_id: CHEBI:27322 alt_id: CHEBI:10064 alt_id: CHEBI:15321 def: "An ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins." [] synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthommatin" EXACT [KEGG COMPOUND:] synonym: "C20H13N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=QLAHWTNCEYYDRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:521-58-4 "CAS Registry Number" xref: CiteXplore:751645 "PubMed citation" xref: CiteXplore:828051 "PubMed citation" xref: CiteXplore:7470018 "PubMed citation" xref: CiteXplore:6802132 "PubMed citation" xref: CiteXplore:6662501 "PubMed citation" xref: CiteXplore:5798588 "PubMed citation" xref: Reaxys:633700 "Reaxys Registry Number" xref: CiteXplore:4631600 "PubMed citation" xref: CiteXplore:3092804 "PubMed citation" xref: KEGG COMPOUND:521-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01969 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57808 is_a: CHEBI:27323 [Term] id: CHEBI:28145 name: dibenzofuran alt_id: CHEBI:4499 alt_id: CHEBI:23680 def: "A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions." [] synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC:] synonym: "DBF" RELATED [UM-BBD:] synonym: "Dibenzofuran" EXACT [KEGG COMPOUND:] synonym: "Diphenylene oxide" RELATED [KEGG COMPOUND:] synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)oc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCDCPKCNAJMEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21554085 "PubMed citation" xref: Reaxys:121100 "Reaxys Registry Number" xref: CiteXplore:12009135 "PubMed citation" xref: CiteXplore:20686914 "PubMed citation" xref: ChEMBL:116545 "ChEMBL COMPOUND" xref: Wikipedia:Dibenzofuran "Wikipedia" xref: ChemIDplus:132-64-9 "CAS Registry Number" xref: Gmelin:67825 "Gmelin Registry Number" xref: Beilstein:121100 "Beilstein Registry Number" xref: NIST Chemistry WebBook:132-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C07729 "KEGG COMPOUND" xref: KEGG COMPOUND:132-64-9 "CAS Registry Number" xref: UM-BBD:c0039 "UM-BBD compID" is_a: CHEBI:38922 is_a: CHEBI:38180 relationship: has_role CHEBI:35703 [Term] id: CHEBI:26759 name: sterigmatocystins relationship: has_role CHEBI:25442 is_a: CHEBI:38180 is_a: CHEBI:38164 is_a: CHEBI:38104 [Term] id: CHEBI:18236 name: 6-demethylsterigmatocystin alt_id: CHEBI:2178 alt_id: CHEBI:20711 alt_id: CHEBI:12239 def: "A sterigmatocystin that has formula C17H10O6." [] synonym: "(3aR,12cS)-6,8-dihydroxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "demethylsterigmatocystin" RELATED [ChemIDplus:] synonym: "6-Demethylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "6-demethylsterigmatocystin" EXACT [ChEBI:] synonym: "C17H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQQOEIJLJPCYJR-BWKAKNAASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30461-65-5 "CAS Registry Number" xref: LIPID MAPS:LMPK10000002 "LIPID MAPS instance" xref: KEGG COMPOUND:C03683 "KEGG COMPOUND" is_a: CHEBI:26759 [Term] id: CHEBI:18171 name: 7-O-methylsterigmatocystin alt_id: CHEBI:20782 alt_id: CHEBI:12254 alt_id: CHEBI:2281 def: "A sterigmatocystin that has formula C19H14O6." [] synonym: "8-O-methylsterigmatocystin" RELATED [UniProt:] synonym: "(3aR,12cS)-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Methylsterigmatocystin" RELATED [ChemIDplus:] synonym: "O-Methyl sterigmatocystin" RELATED [ChemIDplus:] synonym: "O-Methylsterigmatocystin" RELATED [KEGG COMPOUND:] synonym: "7-O-Methylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "C19H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUJKKGMOZDDJV-ZRNGKTOUSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK10000003 "LIPID MAPS instance" xref: KEGG COMPOUND:C03686 "KEGG COMPOUND" xref: KEGG COMPOUND:17878-69-2 "CAS Registry Number" is_a: CHEBI:26759 [Term] id: CHEBI:18227 name: sterigmatocystin alt_id: CHEBI:26758 alt_id: CHEBI:15109 alt_id: CHEBI:9262 def: "An organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins." [] synonym: "(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" RELATED [NIST Chemistry WebBook:] synonym: "Sterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "C18H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTSVPXMQSFGQTM-DCXZOGHSSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPK10000001 "LIPID MAPS instance" xref: CiteXplore:21119680 "PubMed citation" xref: CiteXplore:21431817 "PubMed citation" xref: NIST Chemistry WebBook:10048-13-2 "CAS Registry Number" xref: CiteXplore:11727790 "PubMed citation" xref: ChemIDplus:10048-13-2 "CAS Registry Number" xref: CiteXplore:15968996 "PubMed citation" xref: CiteXplore:15283159 "PubMed citation" xref: CiteXplore:19998385 "PubMed citation" xref: Reaxys:1299458 "Reaxys Registry Number" xref: CiteXplore:17540384 "PubMed citation" xref: Wikipedia:Sterigmatocystin "Wikipedia" xref: CiteXplore:20929267 "PubMed citation" xref: CiteXplore:12739707 "PubMed citation" xref: CiteXplore:21530923 "PubMed citation" xref: CiteXplore:21688557 "PubMed citation" xref: ChEMBL:602784 "ChEMBL COMPOUND" xref: KEGG COMPOUND:10048-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C00961 "KEGG COMPOUND" relationship: has_role CHEBI:26619 is_a: CHEBI:26759 [Term] id: CHEBI:50893 name: azaarene synonym: "azaarenes" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:33833 [Term] id: CHEBI:26932 name: tetrapyrrole def: "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." [] synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 is_a: CHEBI:33833 [Term] id: CHEBI:25046 name: linear tetrapyrrole is_a: CHEBI:26932 [Term] id: CHEBI:22869 name: bilins is_a: CHEBI:25046 [Term] id: CHEBI:17033 name: biliverdin alt_id: CHEBI:3102 alt_id: CHEBI:13901 alt_id: CHEBI:41124 alt_id: CHEBI:22875 alt_id: CHEBI:13902 def: "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase." [] synonym: "biliverdin" EXACT IUPAC_NAME [IUPAC:] synonym: "Biliverdine" RELATED [ChemIDplus:] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" RELATED [JCBN:] synonym: "Biliverdin" EXACT [KEGG COMPOUND:] synonym: "Biliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "BILIVERDINE IX ALPHA" RELATED [PDBeChem:] synonym: "C33H34N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVFDKTZJNUPP-BBROENKCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:585662 "ChEMBL COMPOUND" xref: ChemIDplus:114-25-0 "CAS Registry Number" xref: Beilstein:74351 "Beilstein Registry Number" xref: Wikipedia:Biliverdin "Wikipedia" xref: KEGG COMPOUND:C00500 "KEGG COMPOUND" xref: KEGG COMPOUND:114-25-0 "CAS Registry Number" xref: PDBeChem:BLA "PDBeChem" is_a: CHEBI:22869 relationship: is_conjugate_acid_of CHEBI:57991 [Term] id: CHEBI:16790 name: 15,16-dihydrobiliverdin alt_id: CHEBI:757 alt_id: CHEBI:41866 alt_id: CHEBI:11325 def: "A bilin that has formula C33H36N4O6." [] synonym: "8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "15,16-Dihydrobiliverdin" EXACT [KEGG COMPOUND:] synonym: "15,16-Dihydrobiliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQHDSLZHMAUUQK-ZTYGKHTCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11630 "KEGG COMPOUND" xref: KEGG COMPOUND:137429-14-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17033 relationship: is_conjugate_acid_of CHEBI:57899 is_a: CHEBI:22869 [Term] id: CHEBI:48863 name: phycocyanobilin alt_id: CHEBI:26098 alt_id: CHEBI:41769 def: "A bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19." [] synonym: "phycocyanobilin" EXACT [JCBN:] synonym: "8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)C(C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-LMTOHHGKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21917385 "PubMed citation" xref: Wikipedia:Phycocyanobilin "Wikipedia" xref: CiteXplore:21815209 "PubMed citation" xref: Reaxys:4285356 "Reaxys Registry Number" xref: Beilstein:4285356 "Beilstein Registry Number" relationship: has_role CHEBI:23240 is_a: CHEBI:22869 [Term] id: CHEBI:47955 name: (2R)-phycocyanobilin def: "A phycocyanobilin that has formula C33H38N4O6." [] synonym: "(2R)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-AHRHCINWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48863 [Term] id: CHEBI:15617 name: (2R,3Z)-phycocyanobilin alt_id: CHEBI:223 alt_id: CHEBI:10895 def: "The (3Z)-isomer of (2R)-phycocyanobilin." [] synonym: "(2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phycocyanobilin" RELATED [KEGG COMPOUND:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-NSNBCYBJSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3Z-PHYCOCYANOBILIN "MetaCyc" xref: KEGG COMPOUND:C05786 "KEGG COMPOUND" is_a: CHEBI:47955 relationship: is_conjugate_acid_of CHEBI:57437 [Term] id: CHEBI:47957 name: (2R,3E)-phycocyanobilin def: "A (2R)-phycocyanobilin that has formula C33H38N4O6." [] synonym: "(2R,3E)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-GQEYZBMCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20298-86-6 "CAS Registry Number" is_a: CHEBI:47955 [Term] id: CHEBI:26116 name: phytochromobilin is_a: CHEBI:22869 [Term] id: CHEBI:15619 name: (3Z)-phytochromobilin alt_id: CHEBI:10897 alt_id: CHEBI:225 def: "The (3Z)-isomer of phytochromobilin." [] synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phytochromobilin" EXACT [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHIGJASYQUMKZ-IUYWKFSDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05913 "KEGG COMPOUND" is_a: CHEBI:26116 relationship: is_conjugate_acid_of CHEBI:57439 [Term] id: CHEBI:36748 name: mesobiliverdin alt_id: CHEBI:25210 alt_id: CHEBI:25209 def: "A bilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,19,22,24-tetrahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19." [] synonym: "3,18-diethyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,19,22,24-tetrahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mesobiliverdin IX" RELATED [ChemIDplus:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilin-1,19(21H,24H)-dione" RELATED [JCBN:] synonym: "mesobiliverdin IXalpha" RELATED [ChEBI:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\C1=N\\C(=C/c2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQHEXWJGZEPFP-BBROENKCSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:75100 "Reaxys Registry Number" xref: CiteXplore:1559975 "PubMed citation" xref: Beilstein:3823061 "Beilstein Registry Number" xref: Beilstein:75100 "Beilstein Registry Number" xref: ChemIDplus:493-88-9 "CAS Registry Number" is_a: CHEBI:22869 [Term] id: CHEBI:22866 name: bilanes is_a: CHEBI:25046 [Term] id: CHEBI:29026 name: urobilinogen alt_id: CHEBI:5844 alt_id: CHEBI:27246 def: "A bilane that has formula C33H44N4O6." [] synonym: "2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "mesobilirubinogen IXalpha" RELATED [JCBN:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,4,5,10,15,16,19,22,23,24-decahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "urobilinogen IXalpha" RELATED [JCBN:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "I-Urobilinogen" RELATED [KEGG COMPOUND:] synonym: "Mesobilirubinogen" RELATED [KEGG COMPOUND:] synonym: "Urobilinogen" EXACT [KEGG COMPOUND:] synonym: "C33H44N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:75461 "Beilstein Registry Number" xref: KEGG COMPOUND:C05790 "KEGG COMPOUND" xref: KEGG COMPOUND:14684-37-8 "CAS Registry Number" xref: ChemIDplus:14684-37-8 "CAS Registry Number" is_a: CHEBI:22866 [Term] id: CHEBI:36479 name: stercobilinogen def: "A bilane that has formula C33H48N4O6." [] synonym: "10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "stercobilinogen IXalpha" RELATED [JCBN:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H48N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Stercobilinogen "Wikipedia" is_a: CHEBI:22866 [Term] id: CHEBI:6320 name: (-)-stercobilinogen def: "A stercobilinogen that has formula C33H48N4O6." [] synonym: "Stercobilinogen" RELATED [KEGG COMPOUND:] synonym: "(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Stercobilinogen" RELATED [KEGG COMPOUND:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKGRRZVYCXLHII-OLFWPHQKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05789 "KEGG COMPOUND" xref: ChemIDplus:17095-63-5 "CAS Registry Number" is_a: CHEBI:36479 [Term] id: CHEBI:16645 name: preuroporphyrinogen alt_id: CHEBI:5809 alt_id: CHEBI:14423 alt_id: CHEBI:24716 def: "A bilane that has formula C40H46N4O17." [] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "(hydroxymethyl)bilane" RELATED [ChemIDplus:] synonym: "preuroporphyrinogen" EXACT [ChemIDplus:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxymethylbilane" RELATED [KEGG COMPOUND:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChEBI:] synonym: "C40H46N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)" RELATED InChI [ChEBI:] synonym: "InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:111588 "ChEMBL COMPOUND" xref: Beilstein:1209089 "Beilstein Registry Number" xref: KEGG COMPOUND:C01024 "KEGG COMPOUND" xref: KEGG COMPOUND:73023-76-4 "CAS Registry Number" xref: ChemIDplus:71861-60-4 "CAS Registry Number" is_a: CHEBI:22866 relationship: is_conjugate_acid_of CHEBI:57845 [Term] id: CHEBI:36736 name: bilenes is_a: CHEBI:25046 [Term] id: CHEBI:36737 name: bilene synonym: "bilene" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36736 [Term] id: CHEBI:36731 name: bilene-a def: "A bilene that has formula C19H18N4." [] synonym: "5,10,22,23-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "a-bilene" RELATED [ChEBI:] synonym: "bilene-a" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLHZOSKFGKRMLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36737 [Term] id: CHEBI:36732 name: bilene-b def: "A bilene that has formula C19H18N4." [] synonym: "b-bilene" RELATED [ChEBI:] synonym: "bilene-b" EXACT [JCBN:] synonym: "5,15,22,24-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWZAJKCMZKXLPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36737 [Term] id: CHEBI:36378 name: urobilin alt_id: CHEBI:5843 alt_id: CHEBI:27245 def: "A bilene that has formula C33H42N4O6." [] synonym: "urobilin" EXACT [JCBN:] synonym: "I-Urobilin" RELATED [KEGG COMPOUND:] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "C33H42N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCCOOGTVSRCHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05794 "KEGG COMPOUND" xref: Beilstein:3027217 "Beilstein Registry Number" xref: ChemIDplus:1856-98-0 "CAS Registry Number" is_a: CHEBI:36736 relationship: has_parent_hydride CHEBI:36732 [Term] id: CHEBI:45097 name: (4S,10Z,16R)-phycourobilin alt_id: CHEBI:45091 alt_id: CHEBI:26101 def: "A urobilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19 (the 4S,10Z,16R-iseomer)." [] synonym: "PHYCOUROBILIN" RELATED [PDBeChem:] synonym: "(4S,10Z,16R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H42N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCCOOGTVSRCHX-YYVBKQGDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PUB "PDBeChem" is_a: CHEBI:36378 [Term] id: CHEBI:26756 name: stercobilin def: "A bilene that has formula C33H46N4O6." [] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,3,17,18-tetrahydro-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "stercobilin IXalpha" RELATED [JCBN:] synonym: "stercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H46N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEUSUJLZQQESV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635511 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36732 is_a: CHEBI:36736 [Term] id: CHEBI:29023 name: (-)-stercobilin alt_id: CHEBI:6319 def: "A stercobilin that has formula C33H46N4O6." [] synonym: "stercobilin IX" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,10Z,16S,17R,18R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Urobilin" RELATED [KEGG COMPOUND:] synonym: "L-Stercobilin" RELATED [KEGG COMPOUND:] synonym: "Stercobilin" RELATED [KEGG COMPOUND:] synonym: "C33H46N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1[C@H](Cc2[nH]c(\\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C/3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEUSUJLZQQESV-BQUSTMGCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5326728 "Beilstein Registry Number" xref: ChemIDplus:34217-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C05793 "KEGG COMPOUND" xref: KEGG COMPOUND:34217-90-8 "CAS Registry Number" is_a: CHEBI:26756 [Term] id: CHEBI:47951 name: primary fluorescent chlorophyll catabolite def: "A bilene that has formula C35H40N4O7." [] synonym: "pFCC" RELATED [ChEBI:] synonym: "(8(2)R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-8(2)-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-8(1),19(16H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H40N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSSSZOYSMVFIJ-NPQUFKRBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7679417 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36732 is_a: CHEBI:36736 relationship: is_conjugate_acid_of CHEBI:58719 [Term] id: CHEBI:36735 name: biladienes def: "Compounds based on a biladiene skeleton." [] is_a: CHEBI:25046 [Term] id: CHEBI:36738 name: biladiene synonym: "biladiene" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36735 [Term] id: CHEBI:36733 name: biladiene-ab def: "A biladiene that has formula C19H16N4." [] synonym: "a,b-biladiene" RELATED [ChEBI:] synonym: "biladiene-ab" EXACT [JCBN:] synonym: "5,23-dihydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,13,21-22H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHQVMRJAPIGWAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36738 [Term] id: CHEBI:47899 name: red chlorophyll catabolite def: "A biladiene that has formula C35H38N4O7." [] synonym: "(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "RCC" RELATED [ChEBI:] synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDEZVOKVUGXDCZ-FATBKOMMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7847243 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36733 is_a: CHEBI:36735 relationship: is_conjugate_acid_of CHEBI:58716 [Term] id: CHEBI:36734 name: biladiene-ac def: "A biladiene that has formula C19H16N4." [] synonym: "a,c-biladiene" RELATED [ChEBI:] synonym: "10,23-dihydro-22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "biladiene-ac" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(c1ccc(Cc2ccc([nH]2)C([H])=C2C=CC=N2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHFHRSKAUEWHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36738 [Term] id: CHEBI:25208 name: mesobilirubin def: "A biladiene that has formula C33H40N4O6." [] synonym: "mesobilirubin" EXACT [JCBN:] synonym: "mesobilirubin IXalpha" RELATED [ChEBI:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=HVHKMUMXERBUAN-IFADSCNNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16568-56-2 "CAS Registry Number" xref: Beilstein:75112 "Beilstein Registry Number" is_a: CHEBI:36735 [Term] id: CHEBI:16990 name: bilirubin alt_id: CHEBI:22870 alt_id: CHEBI:3099 alt_id: CHEBI:13898 def: "A linear tetrapyrrole, product of heme degradation. It is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin." [] synonym: "1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "bilirubin IXalpha" RELATED [ChEBI:] synonym: "2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" RELATED [JCBN:] synonym: "bilirubin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" RELATED [IUPAC:] synonym: "Bilirubin" EXACT [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Bilirubin "Wikipedia" xref: ChEMBL:585660 "ChEMBL COMPOUND" xref: Beilstein:74376 "Beilstein Registry Number" xref: Gmelin:411033 "Gmelin Registry Number" xref: ChemIDplus:635-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C00486 "KEGG COMPOUND" xref: KEGG COMPOUND:635-65-4 "CAS Registry Number" is_a: CHEBI:36735 relationship: is_conjugate_acid_of CHEBI:57977 [Term] id: CHEBI:36741 name: phycoerythrobilin alt_id: CHEBI:26099 alt_id: CHEBI:26100 is_a: CHEBI:36735 [Term] id: CHEBI:15618 name: (3Z)-phycoerythrobilin alt_id: CHEBI:10896 alt_id: CHEBI:224 def: "The (3Z)-isomer of phycoerythrobilin." [] synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phycoerythrobilin" EXACT [KEGG COMPOUND:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEWLWMGPFUJPG-SEJZCTRTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05912 "KEGG COMPOUND" is_a: CHEBI:36741 relationship: is_conjugate_acid_of CHEBI:57438 [Term] id: CHEBI:36309 name: cyclic tetrapyrrole synonym: "macrocyclic tetrapyrroles" EXACT IUPAC_NAME [IUPAC:] synonym: "macrocyclic tetrapyrrole" RELATED [ChEBI:] synonym: "cyclic tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:26932 is_a: CHEBI:47882 [Term] id: CHEBI:33913 name: corrinoid alt_id: CHEBI:23391 alt_id: CHEBI:3890 def: "A derivative of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions." [] synonym: "corrinoide" RELATED [IUPAC:] synonym: "corrinoide" RELATED [IUPAC:] synonym: "corrinoides" RELATED [IUPAC:] synonym: "Korrinoid" RELATED [ChEBI:] synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Corrinoid" EXACT [KEGG COMPOUND:] synonym: "C19HN4R21" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06021 "KEGG COMPOUND" is_a: CHEBI:36309 [Term] id: CHEBI:18408 name: adenosylcobalamin alt_id: CHEBI:13739 alt_id: CHEBI:23340 alt_id: CHEBI:3797 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide" RELATED [CBN:] synonym: "cobamamide" RELATED INN [ChemIDplus:] synonym: "adenosylcobalamin" EXACT [CBN:] synonym: "cobamamidum" RELATED INN [ChemIDplus:] synonym: "AdoCbl" RELATED [CBN:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme B-12" RELATED [CBN:] synonym: "adenosylcobalamin" EXACT [UniProt:] synonym: "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide" RELATED [KEGG COMPOUND:] synonym: "Vitamin B12 coenzyme" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "Calomide" RELATED [KEGG COMPOUND:] synonym: "Cobalamin coenzyme" RELATED [KEGG COMPOUND:] synonym: "Cobamamide" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl vitamin B12" RELATED [KEGG COMPOUND:] synonym: "Funacomide" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "Coenzyme B12" RELATED [KEGG COMPOUND:] synonym: "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobalamin" EXACT [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide" RELATED [KEGG COMPOUND:] synonym: "Dibencozide" RELATED [KEGG COMPOUND:] synonym: "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide" RELATED [KEGG COMPOUND:] synonym: "DMBC coenzyme" RELATED [KEGG COMPOUND:] synonym: "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "C72H100CoN18O17P" RELATED FORMULA [ChemIDplus:] synonym: "C72H100CoN18O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:13870-90-1 "CAS Registry Number" xref: Gmelin:439994 "Gmelin Registry Number" xref: ChemIDplus:4122932 "Beilstein Registry Number" xref: KEGG COMPOUND:C00194 "KEGG COMPOUND" xref: KEGG COMPOUND:13870-90-1 "CAS Registry Number" is_a: CHEBI:23334 is_a: CHEBI:33913 relationship: has_role CHEBI:26348 [Term] id: CHEBI:27833 name: Methylcorrinoid alt_id: CHEBI:6870 alt_id: CHEBI:25292 is_a: CHEBI:33913 [Term] id: CHEBI:26228 name: precorrin def: "Any of the intermediates in the biosynthesis of vitamin B12 from uroporphyrinogen III that lie on the pathway before the formation of the first corrin macrocycle. The figure after 'precorrin' corresponds to the number of C-methyl groups introduced into the tetrapyrrole framework." [] synonym: "precorrins" RELATED [ChEBI:] is_a: CHEBI:33913 [Term] id: CHEBI:28307 name: precorrin-3A alt_id: CHEBI:26221 alt_id: CHEBI:8371 alt_id: CHEBI:14871 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework." [] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 3A" RELATED [KEGG COMPOUND:] synonym: "C43H50N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C2\\N\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AILJETHLKULYHE-IHDLTXBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7070339 "Beilstein Registry Number" xref: KEGG COMPOUND:C05772 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58561 is_a: CHEBI:26228 [Term] id: CHEBI:27711 name: precorrin-3B alt_id: CHEBI:8372 alt_id: CHEBI:14872 alt_id: CHEBI:26222 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring." [] synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 3B" RELATED [KEGG COMPOUND:] synonym: "C43H50N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJHZYYJBHKAUHS-NXWQJPGNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6365776 "Beilstein Registry Number" xref: KEGG COMPOUND:C06406 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58522 is_a: CHEBI:26228 [Term] id: CHEBI:16430 name: precorrin-4 alt_id: CHEBI:8373 alt_id: CHEBI:14869 alt_id: CHEBI:26223 alt_id: CHEBI:14873 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChEBI:] synonym: "Precorrin 4" RELATED [KEGG COMPOUND:] synonym: "C44H52N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOBDBIPWYQGVMM-VLMJWMIZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7070412 "Beilstein Registry Number" xref: KEGG COMPOUND:C06407 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57769 is_a: CHEBI:26228 [Term] id: CHEBI:3792 name: cobalt-precorrin-4 synonym: "Cobalt-precorrin 4" RELATED [KEGG COMPOUND:] synonym: "C44H50CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)\\C3=C\\C4=N\\C(=C/c5c(CC(O)=O)c(CCC(O)=O)c6CC7=NC(=C(CC(O)=O)[C@@]7(C)CCC(O)=O)C12N3[Co]n56)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11540 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16430 is_a: CHEBI:33906 relationship: is_conjugate_acid_of CHEBI:60061 [Term] id: CHEBI:27630 name: precorrin-5 alt_id: CHEBI:26224 alt_id: CHEBI:8374 alt_id: CHEBI:14874 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 5" RELATED [KEGG COMPOUND:] synonym: "C45H54N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUPXZNRNMLYOGK-FNFWWFRLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06416 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58518 is_a: CHEBI:26228 [Term] id: CHEBI:3793 name: cobalt-precorrin-5 def: "A cobalt corrinoid that has formula C45H53CoN4O16." [] synonym: "Cobalt-precorrin 5" RELATED [KEGG COMPOUND:] synonym: "C45H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMNLELJQIRWSFR-GFSZXBFJSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11541 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27630 is_a: CHEBI:33906 [Term] id: CHEBI:27513 name: precorrin-6X alt_id: CHEBI:8375 alt_id: CHEBI:26225 alt_id: CHEBI:14875 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 6A" RELATED [KEGG COMPOUND:] synonym: "Precorrin 6X" RELATED [KEGG COMPOUND:] synonym: "C44H54N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHWQLUTRKYCGZ-YTMGQXKNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4901842 "Beilstein Registry Number" xref: KEGG COMPOUND:C06320 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58513 is_a: CHEBI:26228 [Term] id: CHEBI:27858 name: precorrin-6Y alt_id: CHEBI:8376 alt_id: CHEBI:26226 alt_id: CHEBI:14876 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "Precorrin 6Y" RELATED [KEGG COMPOUND:] synonym: "Precorrin 6B" RELATED [KEGG COMPOUND:] synonym: "C44H56N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(\\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWRSYSRVTYBWJV-WFECKALKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4901795 "Beilstein Registry Number" xref: KEGG COMPOUND:C06319 "KEGG COMPOUND" xref: ChemIDplus:139663-55-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58532 is_a: CHEBI:26228 [Term] id: CHEBI:28629 name: precorrin-8X alt_id: CHEBI:8377 alt_id: CHEBI:14877 alt_id: CHEBI:26227 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation." [] synonym: "(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 8" RELATED [KEGG COMPOUND:] synonym: "Precorrin 8X" RELATED [KEGG COMPOUND:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZFSMEIXUSJY-FKUSVXTQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06408 "KEGG COMPOUND" xref: ChemIDplus:139663-56-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58581 is_a: CHEBI:26228 [Term] id: CHEBI:3795 name: cobalt-precorrin-8 def: "A cobalt corrinoid that has formula C45H59CoN4O14." [] synonym: "Cobalt-precorrin 8" RELATED [KEGG COMPOUND:] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPVDDBUQBNNVPO-WTEINHRPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11545 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28629 is_a: CHEBI:33906 [Term] id: CHEBI:17926 name: hydrogenobyrinic acid alt_id: CHEBI:24641 alt_id: CHEBI:14415 alt_id: CHEBI:5788 alt_id: CHEBI:24643 def: "A precorrin that has formula C45H60N4O14." [] synonym: "Hydrogenobyrinsaeure" RELATED [ChEBI:] synonym: "Hydrogenobyrinate" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinic acid" EXACT [KEGG COMPOUND:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMATQFDUQLSCD-IPUCCYEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4227766 "Beilstein Registry Number" xref: ChemIDplus:23599-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C06399 "KEGG COMPOUND" is_a: CHEBI:26228 relationship: is_conjugate_acid_of CHEBI:58323 [Term] id: CHEBI:27914 name: hydrogenobyrinic acid a,c-diamide alt_id: CHEBI:5789 alt_id: CHEBI:24642 def: "A precorrin that has formula C45H62N6O12." [] synonym: "hydrogenobyrinic acid a,c-diamide" EXACT [UniProt:] synonym: "Hydrogenobyrinic acid a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "C45H62N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDOVLPFPOLFZ-IPUCCYEASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06503 "KEGG COMPOUND" xref: Beilstein:5227717 "Beilstein Registry Number" is_a: CHEBI:26228 relationship: has_functional_parent CHEBI:17926 relationship: is_conjugate_acid_of CHEBI:58536 [Term] id: CHEBI:33907 name: cob(III)yrinic acid alt_id: CHEBI:23344 alt_id: CHEBI:3800 def: "A cobyrinic acid that has formula C45H59CoN4O14." [] synonym: "Cobyrinsaeure" RELATED [ChEBI:] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobyrinic acid" RELATED [CBN:] synonym: "Cobyrinic acid" RELATED [KEGG COMPOUND:] synonym: "Cobyrinate" RELATED [KEGG COMPOUND:] synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXATWJGWOIKDIW-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:480742 "Gmelin Registry Number" xref: ChemIDplus:33593-50-9 "CAS Registry Number" xref: KEGG COMPOUND:33593-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C05773 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17926 is_a: CHEBI:52500 is_a: CHEBI:23389 [Term] id: CHEBI:23345 name: cobyric acid def: "A cobalt-corrinoid hexaamide that has formula C45H65CoN10O8." [] synonym: "cobyrinic a,b,c,d,e,g-hexaamide" RELATED [CBN:] synonym: "Cby" RELATED [CBN:] synonym: "cobyrinic acid-abcdeg-hexamide" RELATED [ChemIDplus:] synonym: "cobyric acid" EXACT [CBN:] synonym: "Factor V1a" RELATED [CBN:] synonym: "C45H65CoN10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BORCAUPXFYNHHW-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14708-92-0 "CAS Registry Number" xref: Beilstein:4122664 "Beilstein Registry Number" is_a: CHEBI:23390 relationship: has_functional_parent CHEBI:33907 relationship: has_functional_parent CHEBI:52499 relationship: has_functional_parent CHEBI:52500 [Term] id: CHEBI:2483 name: adenosylcobyric acid def: "A cobalt corrinoid that has formula C55H77CoN15O11." [] synonym: "5'-deoxy-5'-adenosylcobyric acid" RELATED [JCBN:] synonym: "Adenosylcobyric acid" EXACT [KEGG COMPOUND:] synonym: "adenosylcobyric acid" EXACT [UniProt:] synonym: "Adenosyl cobyrinate hexaamide" RELATED [KEGG COMPOUND:] synonym: "C55H77CoN15O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXZSUSWNAXMBBB-NQYRMHKHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06507 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23345 relationship: is_conjugate_acid_of CHEBI:58504 is_a: CHEBI:33906 [Term] id: CHEBI:52499 name: cob(II)yrinic acid def: "A cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H59CoN4O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRAQEEAQQLYOBK-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:23389 relationship: has_functional_parent CHEBI:17926 is_a: CHEBI:52500 relationship: is_conjugate_acid_of CHEBI:58894 [Term] id: CHEBI:52500 name: cobyrinic acid is_a: CHEBI:23389 is_a: CHEBI:17926 [Term] id: CHEBI:50602 name: precorrin-2 alt_id: CHEBI:14870 alt_id: CHEBI:8370 def: "The second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework." [] synonym: "15,23-Dihydrosirohydrochlorin" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 2" RELATED [KEGG COMPOUND:] synonym: "Dihydrosirohydrochlorin" RELATED [KEGG COMPOUND:] synonym: "C42H48N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIIYZQTTMKFAU-ZNLOQLQNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82542-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C02463 "KEGG COMPOUND" xref: KEGG COMPOUND:82542-92-5 "CAS Registry Number" is_a: CHEBI:26228 is_a: CHEBI:52582 relationship: is_conjugate_acid_of CHEBI:58827 [Term] id: CHEBI:3790 name: cobalt-precorrin-2 def: "A metalloporphyrin that has formula C42H46CoN4O16." [] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt-dihydrosirohydrochlorin" RELATED [ChEBI:] synonym: "Cobalt-precorrin 2" RELATED [KEGG COMPOUND:] synonym: "C42H46CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N]8=C(C=C1N2[Co]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIWSQUNFCJSOI-HZUOBFSFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11538 "KEGG COMPOUND" is_a: CHEBI:25216 relationship: has_functional_parent CHEBI:50602 relationship: is_conjugate_acid_of CHEBI:60053 [Term] id: CHEBI:52469 name: precorrin-1 def: "The first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework." [] synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Precorrin 1" RELATED [KEGG COMPOUND:] synonym: "C41H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJLVUWULFKHGFB-NZCAJUPMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15527 "KEGG COMPOUND" is_a: CHEBI:26228 relationship: is_conjugate_acid_of CHEBI:58893 [Term] id: CHEBI:23393 name: corroles is_a: CHEBI:33913 [Term] id: CHEBI:23392 name: corrins is_a: CHEBI:33913 [Term] id: CHEBI:33906 name: cobalt corrinoid synonym: "cobalt corrinoids" RELATED [ChEBI:] synonym: "cobalt-corrinoids" RELATED [ChEBI:] is_a: CHEBI:33913 is_a: CHEBI:33890 is_a: CHEBI:33909 [Term] id: CHEBI:23389 name: cobalt-corrinoid heptacarboxylic acid is_a: CHEBI:33906 [Term] id: CHEBI:23390 name: cobalt-corrinoid hexaamide is_a: CHEBI:33906 [Term] id: CHEBI:22273 name: aglyconylcobinamide is_a: CHEBI:23390 [Term] id: CHEBI:23341 name: cobamides is_a: CHEBI:23390 [Term] id: CHEBI:17679 name: 5-hydroxybenzimidazolylcob(I)amide alt_id: CHEBI:2067 alt_id: CHEBI:12135 alt_id: CHEBI:20580 def: "Cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety." [] synonym: "5-hydroxybenzimidazolylcobamide" RELATED [IUBMB:] synonym: "5-Hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:] synonym: "C60H85CoN13O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C60H85CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04054 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60494 is_a: CHEBI:23341 [Term] id: CHEBI:16379 name: Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide alt_id: CHEBI:12418 alt_id: CHEBI:3769 alt_id: CHEBI:20879 synonym: "Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [UniProt:] synonym: "Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:] synonym: "C61H87CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co+]C)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04665 "KEGG COMPOUND" is_a: CHEBI:23341 [Term] id: CHEBI:3796 name: cobamide def: "A cobalt-corrinoid hexaamide that is the parent compound of the class of cobamides." [] synonym: "cobamide" EXACT [CBN:] synonym: "Cobamide" EXACT [KEGG COMPOUND:] synonym: "Cba" RELATED [CBN:] synonym: "C53H81CoN11O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGGVXHCRGKXCRB-NHIUFCJESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00210 "KEGG COMPOUND" xref: KEGG COMPOUND:14709-02-5 "CAS Registry Number" xref: ChemIDplus:14709-02-5 "CAS Registry Number" is_a: CHEBI:23341 [Term] id: CHEBI:23334 name: cobalamins is_a: CHEBI:23341 [Term] id: CHEBI:23333 name: cob(III)alamins is_a: CHEBI:23334 [Term] id: CHEBI:15852 name: aquacob(III)alamin alt_id: CHEBI:2794 alt_id: CHEBI:13851 alt_id: CHEBI:22589 synonym: "aquacobalamin" RELATED [CBN:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "vitamin B-12a" RELATED [CBN:] synonym: "Aquacobalamin" RELATED [KEGG COMPOUND:] synonym: "Aquacob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "aquacob(III)alamin" EXACT [UniProt:] synonym: "C62H90CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "[H][O+]([H])[Co+]N1\\C2=C(C)/C3=N/C(=C\\C4=N\\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C00992 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:27786 is_a: CHEBI:23333 [Term] id: CHEBI:17439 name: cyanocob(III)alamin alt_id: CHEBI:23435 alt_id: CHEBI:3979 alt_id: CHEBI:14041 alt_id: CHEBI:48820 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "vitamin B-12" RELATED [CBN:] synonym: "cyanocobalamin" RELATED INN [KEGG DRUG:] synonym: "CN-Cbl" RELATED [CBN:] synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin B12 complex" RELATED [KEGG COMPOUND:] synonym: "Cyanocob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "Dicopac" RELATED [KEGG COMPOUND:] synonym: "CO-CYANOCOBALAMIN" RELATED [PDBeChem:] synonym: "C63H89CoN14O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12" RELATED SMILES [ChEBI:] xref: Gmelin:457955 "Gmelin Registry Number" xref: DrugBank:DB00115 "DrugBank" xref: ChemIDplus:68-19-9 "CAS Registry Number" xref: Gmelin:249901 "Gmelin Registry Number" xref: KEGG DRUG:D00166 "KEGG DRUG" xref: KEGG COMPOUND:68-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C02823 "KEGG COMPOUND" xref: PDBeChem:CNC "PDBeChem" relationship: is_conjugate_acid_of CHEBI:60496 is_a: CHEBI:23333 [Term] id: CHEBI:24339 name: glutathionylcobalamin is_a: CHEBI:23334 [Term] id: CHEBI:27786 name: hydroxocobalamin alt_id: CHEBI:5803 alt_id: CHEBI:24652 alt_id: CHEBI:5795 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "OH-Cbl" RELATED [CBN:] synonym: "vitamin B-12b" RELATED [CBN:] synonym: "hydroxocobalamin" EXACT [CBN:] synonym: "Hydroxycobalamin" RELATED [KEGG COMPOUND:] synonym: "Hydroxocobalamin" EXACT [KEGG COMPOUND:] synonym: "C62H89CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "C62H89CoN13O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]O[Co+]N1\\C2=C(C)/C3=N/C(=C\\C4=N\\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:] xref: Gmelin:5723 "Gmelin Registry Number" xref: ChemIDplus:13422-51-0 "CAS Registry Number" xref: KEGG COMPOUND:13422-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C08230 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15852 is_a: CHEBI:23334 [Term] id: CHEBI:28115 name: methylcobalamin alt_id: CHEBI:25291 alt_id: CHEBI:6869 alt_id: CHEBI:48831 def: "A cobalamin that has formula C63H91CoN13O14P." [] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "MeCbl" RELATED [CBN:] synonym: "methylcobalamin" EXACT [UniProt:] synonym: "methylcobalamin" EXACT [CBN:] synonym: "mecobalamin" RELATED [ChEBI:] synonym: "Methylcobalamin" EXACT [KEGG COMPOUND:] synonym: "CO-METHYLCOBALAMIN" RELATED [PDBeChem:] synonym: "C63H91CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457(C)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAOQJHGJIMJQJ-WZHZPDAFSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:124528 "Gmelin Registry Number" xref: COMe:MOL000085 "COMe" xref: ChemIDplus:13422-55-4 "CAS Registry Number" xref: KEGG COMPOUND:C06453 "KEGG COMPOUND" xref: PDBeChem:COB "PDBeChem" is_a: CHEBI:23334 [Term] id: CHEBI:30411 name: cobalamin def: "A cobalt-corrinoid hexaamide that is cobalamin with the oxidation state of the central cobalt atom unspecified." [] synonym: "COBALAMIN" EXACT [PDBeChem:] synonym: "cobalamin" EXACT [UniProt:] synonym: "cobalamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMAOKVYASDIYQG-DSRCUDDDSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11371572 "PubMed citation" xref: COMe:MOL000036 "COMe" xref: CiteXplore:15181872 "PubMed citation" xref: PDBeChem:B12 "PDBeChem" is_a: CHEBI:23334 relationship: has_role CHEBI:26348 relationship: has_role CHEBI:23357 [Term] id: CHEBI:15982 name: cob(I)alamin alt_id: CHEBI:23328 alt_id: CHEBI:3784 alt_id: CHEBI:14004 def: "A cobalamin in which the central cobalt atom has an oxidation state of +1." [] synonym: "cob(I)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "vitamin B-12s" RELATED [CBN:] synonym: "Vitamin B12s" RELATED [KEGG COMPOUND:] synonym: "Cob(I)alamin" EXACT [KEGG COMPOUND:] synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: Gmelin:887721 "Gmelin Registry Number" xref: COMe:MOL000034 "COMe" xref: KEGG COMPOUND:18534-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C00853 "KEGG COMPOUND" is_a: CHEBI:30411 relationship: is_conjugate_acid_of CHEBI:60488 [Term] id: CHEBI:16304 name: cob(II)alamin alt_id: CHEBI:14005 alt_id: CHEBI:23330 alt_id: CHEBI:3786 def: "A cobalamin in which the central cobalt atom has an oxidation state of +2." [] synonym: "vitamin B-12r" RELATED [CBN:] synonym: "cob(II)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "cob(II)alamin" EXACT [UniProt:] synonym: "Vitamin B12r" RELATED [KEGG COMPOUND:] synonym: "Cob(II)alamin" EXACT [KEGG COMPOUND:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:14463-33-3 "CAS Registry Number" xref: Gmelin:1243558 "Gmelin Registry Number" xref: COMe:MOL000033 "COMe" xref: KEGG COMPOUND:C00541 "KEGG COMPOUND" xref: KEGG COMPOUND:14463-33-3 "CAS Registry Number" is_a: CHEBI:30411 [Term] id: CHEBI:28911 name: cob(III)alamin alt_id: CHEBI:10006 alt_id: CHEBI:23332 def: "A cobalamin in which the central cobalt atom has an oxidation state of +3." [] synonym: "cob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(5,6-dimethylbenzimidazolyl)cobamide" RELATED [CBN:] synonym: "Cbl" RELATED [CBN:] synonym: "cobalamin(1+)" RELATED [ChemIDplus:] synonym: "Cobalamin (III)" RELATED [KEGG COMPOUND:] synonym: "Cob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "cobalamin(III)" RELATED [ChEBI:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: COMe:MOL000035 "COMe" xref: ChemIDplus:13408-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C05776 "KEGG COMPOUND" xref: Gmelin:2291945 "Gmelin Registry Number" is_a: CHEBI:30411 [Term] id: CHEBI:30529 name: nitritocobalamin def: "A cobalamin that has formula C62H88CoN14O16P." [] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin B12c" RELATED [ChemIDplus:] synonym: "nitritocobalamin" EXACT [CBN:] synonym: "vitamin B-12c" RELATED [CBN:] synonym: "C62H88CoN14O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])[N-]4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co+3]457([O-]N=O)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUWYBLVKLIHDAU-WZHZPDAFSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20623-13-6 "CAS Registry Number" is_a: CHEBI:23334 [Term] id: CHEBI:48572 name: pseudocoenzyme B12 synonym: "pseudocoenzymes B12" RELATED [ChEBI:] synonym: "C58H83CoN16O14PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+][*])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18083805 "PubMed citation" is_a: CHEBI:23341 [Term] id: CHEBI:48568 name: cyanopseudocoenzyme B12 synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide" RELATED [CBN:] synonym: "(Ade)CN-Cba" RELATED [CBN:] synonym: "CNAdeCba" RELATED [ChEBI:] synonym: "pseudovitamin B-12" RELATED [CBN:] synonym: "pseudovitamin B12" RELATED [ChemIDplus:] synonym: "C59H83CoN17O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C#N)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10761681 "Beilstein Registry Number" xref: ChemIDplus:13408-75-8 "CAS Registry Number" xref: Beilstein:9115315 "Beilstein Registry Number" is_a: CHEBI:48572 [Term] id: CHEBI:48573 name: adenosylpseudocoenzyme B12 synonym: "(Ade)Ado-Cba" RELATED [CBN:] synonym: "adenosylpseudocoenzyme B12" EXACT [UniProt:] synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide" RELATED [CBN:] synonym: "C68H95CoN21O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:9382442 "Beilstein Registry Number" is_a: CHEBI:48572 [Term] id: CHEBI:28956 name: cobinamide alt_id: CHEBI:3798 alt_id: CHEBI:23342 def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." [] synonym: "cobinamide" EXACT [CBN:] synonym: "Cbi" RELATED [CBN:] synonym: "Cobinamid" RELATED [ChEBI:] synonym: "Cobinamide" EXACT [KEGG COMPOUND:] synonym: "C48H72CoN11O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEESAGIUMZGLMF-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13497-85-3 "CAS Registry Number" xref: Beilstein:4122727 "Beilstein Registry Number" xref: Gmelin:1018261 "Gmelin Registry Number" xref: KEGG COMPOUND:C05774 "KEGG COMPOUND" is_a: CHEBI:23390 [Term] id: CHEBI:2480 name: adenosylcobinamide def: "A cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt." [] synonym: "Adenosyl cobinamide" RELATED [KEGG COMPOUND:] synonym: "5'-deoxy-5'-adenosylcobinamide" RELATED [ChEBI:] synonym: "C58H84CoN16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQXSPGAEBZWHMC-QMUWONGRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06508 "KEGG COMPOUND" xref: Beilstein:9471192 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28956 is_a: CHEBI:23390 [Term] id: CHEBI:48529 name: cob(I)inamide def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." [] synonym: "C48H72CoN11O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRJFEVDQXEIAX-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:472633 "Gmelin Registry Number" is_a: CHEBI:23390 [Term] id: CHEBI:33908 name: cobinic acid alt_id: CHEBI:23343 alt_id: CHEBI:33223 def: "A cobalt corrinoid that has formula C48H66CoN5O14." [] synonym: "cobinic acid" EXACT [CBN:] synonym: "C48H66CoN5O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H67N5O14.Co/c1-23(54)22-49-32(55)16-17-45(6)29(18-36(62)63)43-48(9)47(8,21-38(66)67)28(12-15-35(60)61)40(53-48)25(3)42-46(7,20-37(64)65)26(10-13-33(56)57)30(50-42)19-31-44(4,5)27(11-14-34(58)59)39(51-31)24(2)41(45)52-43;/h19,23,26-29,43,54H,10-18,20-22H2,1-9H3,(H8,49,50,51,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDFDUUSOKWQAH-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33906 [Term] id: CHEBI:23339 name: cobamic acid def: "A cobalt corrinoid that has formula C53H74CoN5O21P." [] synonym: "cobamic acid" EXACT [CBN:] synonym: "C53H74CoN5O21P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDTDRRBOAWVNMK-NHIUFCJESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33906 [Term] id: CHEBI:3789 name: cobalt-precorrin-6B def: "A cobalt corrinoid that has formula C44H55CoN4O16." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt-precorrin 6B" RELATED [KEGG COMPOUND:] synonym: "Cobalt-dihydro-precorrin 6" RELATED [KEGG COMPOUND:] synonym: "C44H55CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C(=CC6=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFBIUXAOZAPWCC-RDKWKEIWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11543 "KEGG COMPOUND" is_a: CHEBI:33906 [Term] id: CHEBI:3794 name: cobalt-precorrin-6A synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt-precorrin 6A" RELATED [KEGG COMPOUND:] synonym: "Cobalt-precorrin 6" RELATED [KEGG COMPOUND:] synonym: "C44H53CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C44H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CCC(O)=O)C2=NC(=C1CC(O)=O)[C@]1(C)N3[Co+][N]4=C(C2)C(CCC(O)=O)=C(CC(O)=O)[C@]4(C)CC2=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C3/[C@@H](CCC(O)=O)[C@]1(C)CC(O)=O)=N2" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11542 "KEGG COMPOUND" is_a: CHEBI:33906 relationship: is_conjugate_acid_of CHEBI:60064 [Term] id: CHEBI:52488 name: cobalt-precorrin-5A def: "A cobalt corrinoid that has formula C45H53CoN4O16." [] synonym: "Cobalt-precorrin 5A" RELATED [KEGG COMPOUND:] synonym: "C45H53CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N]5C(C[C@@]6(C)C(CC(O)=O)=C(CCC(O)=O)C7=[N]6[Co+]55N3C12C1=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(C7)=[N]51)=C(CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,24-,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGZSCRRTJRHXMO-IBAGIMPYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16242 "KEGG COMPOUND" is_a: CHEBI:33906 relationship: is_conjugate_acid_of CHEBI:60062 [Term] id: CHEBI:52489 name: cobalt-precorrin-5B synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R,18R)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-1,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt-precorrin 5B" RELATED [KEGG COMPOUND:] synonym: "C43H50CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3/N4[Co]N5C(=C\\C1=N\\2)/C(CCC(O)=O)=C(CC(O)=O)[C@]5(C)CC1=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)=N1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C16243 "KEGG COMPOUND" is_a: CHEBI:33906 relationship: is_conjugate_acid_of CHEBI:60063 [Term] id: CHEBI:52490 name: cobalt-precorrin-7 def: "A cobalt corrinoid that has formula C45H57CoN4O16." [] synonym: "Cobalt-precorrin 7" RELATED [KEGG COMPOUND:] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,5,7,11,17-hexamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H57CoN4O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N4O16.Co/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28;/h24,26,40H,7-20H2,1-6H3,(H9,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);/q;+2/p-1/t24-,26+,40-,41-,42+,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJGELCDRDQVQO-UQROBOKTSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16244 "KEGG COMPOUND" is_a: CHEBI:33906 [Term] id: CHEBI:58504 name: adenosylcobyrate def: "Conjugate base of adenosylcobyric acid." [] synonym: "C55H76CoN15O11" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC(N)=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC(N)=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXZSUSWNAXMBBB-NQYRMHKHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:2483 is_a: CHEBI:33906 [Term] id: CHEBI:26214 name: porphyrins def: "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure." [] synonym: "porphyrins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36309 [Term] id: CHEBI:23388 name: coproporphyrin is_a: CHEBI:26214 [Term] id: CHEBI:28421 name: coproporphyrin I alt_id: CHEBI:3876 alt_id: CHEBI:23383 def: "A coproporphyrin that has formula C36H38N4O8." [] synonym: "Coproporphyrin I" EXACT [KEGG COMPOUND:] synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=VORBHEGMEBOMMB-JRHDEHKPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05769 "KEGG COMPOUND" is_a: CHEBI:23388 [Term] id: CHEBI:27609 name: coproporphyrin III alt_id: CHEBI:23384 alt_id: CHEBI:3877 def: "A coproporphyrin that has formula C36H38N4O8." [] synonym: "Coproporphyrin III" EXACT [KEGG COMPOUND:] synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFCYWSMNRLXLX-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05770 "KEGG COMPOUND" is_a: CHEBI:23388 [Term] id: CHEBI:25216 name: metalloporphyrin synonym: "metaloporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 is_a: CHEBI:33909 is_a: CHEBI:33240 [Term] id: CHEBI:30413 name: heme alt_id: CHEBI:14386 alt_id: CHEBI:24491 def: "A heme is any tetrapyrrolic chelate of iron." [] synonym: "heme" EXACT IUPAC_NAME [IUPAC:] synonym: "hem" RELATED [IUPAC:] synonym: "haem" RELATED [ChEBI:] synonym: "hemos" RELATED [IUPAC:] synonym: "haeme" RELATED [IUPAC:] synonym: "haem" RELATED [IUPAC:] synonym: "hemes" EXACT IUPAC_NAME [IUPAC:] synonym: "heme" EXACT [IUPAC:] synonym: "Haem" RELATED [ChEBI:] synonym: "heme" EXACT [UniProt:] xref: COMe:MOL000025 "COMe" xref: ChEBI:C00032 "KEGG COMPOUND" is_a: CHEBI:33909 is_a: CHEBI:33892 is_a: CHEBI:25216 relationship: has_role CHEBI:26348 [Term] id: CHEBI:38573 name: ferroheme def: "Any iron(II)--porphyrin coordination complex." [] synonym: "ferrohaem" RELATED [ChEBI:] is_a: CHEBI:30413 [Term] id: CHEBI:36163 name: ferroheme a def: "A heme a that has formula C49H56FeN4O6." [] synonym: "[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "(cytoporphyrinato)iron(II)" RELATED [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGGYGTCPXNDTRV-ONCSLILDSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1206306 "Beilstein Registry Number" is_a: CHEBI:24479 is_a: CHEBI:38573 relationship: is_conjugate_acid_of CHEBI:61715 [Term] id: CHEBI:17627 name: ferroheme b alt_id: CHEBI:14957 alt_id: CHEBI:5651 def: "A heme b that has formula C34H32FeN4O4." [] synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) protoporphyrin IX" RELATED [ChemIDplus:] synonym: "ferroprotoporphyrin IX" RELATED [ChemIDplus:] synonym: "[Fe(ppIX)]" RELATED [IUPAC:] synonym: "protoferroheme" RELATED [ChEBI:] synonym: "ferrous protoheme IX" RELATED [ChemIDplus:] synonym: "ferrous protoheme" RELATED [ChemIDplus:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" RELATED [IUPAC:] synonym: "Fe(ppIX)" RELATED [ChEBI:] synonym: "ferroprotoheme" RELATED [ChEBI:] synonym: "protoheme" RELATED [UniProt:] synonym: "Haem" RELATED [KEGG COMPOUND:] synonym: "Heme" RELATED [KEGG COMPOUND:] synonym: "Protoheme" RELATED [KEGG COMPOUND:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=KABFMIBPWCXCRK-RGGAHWMASA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14875-96-8 "CAS Registry Number" xref: Gmelin:95291 "Gmelin Registry Number" xref: Beilstein:953574 "Beilstein Registry Number" xref: KEGG COMPOUND:C00032 "KEGG COMPOUND" xref: KEGG COMPOUND:14875-96-8 "CAS Registry Number" is_a: CHEBI:26355 is_a: CHEBI:38573 relationship: is_conjugate_acid_of CHEBI:60344 [Term] id: CHEBI:36301 name: ferroheme o def: "A ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2." [] synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "HEME O" RELATED [PDBeChem:] synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe--]35n2c1C=C1C(C)=C(C=C)C(C=c2c(C)c(CCC(O)=O)c(=C4)n32)=[N+]51" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPASSVCDRERW-ARQJTVBPSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:5374859 "Reaxys Registry Number" xref: PDBeChem:HEO "PDBeChem" xref: Gmelin:703238 "Gmelin Registry Number" is_a: CHEBI:24480 is_a: CHEBI:38573 relationship: is_conjugate_acid_of CHEBI:60530 [Term] id: CHEBI:60562 name: ferroheme c def: "A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions." [] synonym: "{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "heme c" RELATED [ChEBI:] synonym: "C34H36FeN4O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSWPXBWSKQRBRZ-IDTMDVKXSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26598-29-8 "CAS Registry Number" xref: SUBMITTER:26598-29-8 "CAS Registry Number" is_a: CHEBI:38573 relationship: is_conjugate_acid_of CHEBI:61717 [Term] id: CHEBI:38574 name: ferriheme def: "Any iron(III)--porphyrin coordination complex." [] synonym: "ferrihaem" RELATED [ChEBI:] is_a: CHEBI:30413 [Term] id: CHEBI:36183 name: ferriheme a def: "A heme a that has formula C49H56FeN4O6." [] synonym: "(cytoporphyrinato)iron(1+)" RELATED [ChEBI:] synonym: "(cytoporphyrinato)iron(III)" RELATED [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=HIXFOFPPNIASLP-ONCSLILDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:24479 is_a: CHEBI:38574 relationship: is_conjugate_acid_of CHEBI:60532 [Term] id: CHEBI:36144 name: ferriheme b def: "A ferriheme that has formula C34H32FeN4O4." [] synonym: "(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(ppIX)](+)" RELATED [IUPAC:] synonym: "(protoporphyrinato)iron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "protoferriheme" RELATED [ChEBI:] synonym: "ferriprotoheme" RELATED [ChEBI:] synonym: "ferriheme" RELATED [ChEBI:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=GGIDWJQWCUJYRY-RGGAHWMASA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:738065 "Gmelin Registry Number" xref: Beilstein:4932321 "Beilstein Registry Number" is_a: CHEBI:26355 is_a: CHEBI:38574 relationship: is_conjugate_acid_of CHEBI:60515 [Term] id: CHEBI:55376 name: ferriprotoporphyrin IX def: "A ferriheme in which iron(III) is coordinated to the dicarboxylate dianion of protoporphyrin." [] synonym: "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]iron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ferriprotoporphyrin IX" EXACT [UniProt:] synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+5/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMSCVANULMOGK-RGGAHWMASA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:38574 [Term] id: CHEBI:55377 name: beta-hematin def: "A dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin." [] synonym: "mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diiron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H60Fe2N8O8" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]33([O-]C(=O)CCC5=C(C)C7=Cc8c(C)c(C=C)c9C=C%10C(C)=C(C=C)C%11=[N]%10[Fe+3]%10([O-]C(=O)CCc%12c(C)c(=C6)n3c%12=C2)([N]7=C5C=c2c(CCC([O-])=O)c(C)c(=C%11)n%102)n89)n14" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+5/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSEXPKUJZXXYGD-AWOXZACZSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:38574 [Term] id: CHEBI:22465 name: alpha-oxyprotohemin IX is_a: CHEBI:30413 [Term] id: CHEBI:24008 name: etiohemin I is_a: CHEBI:30413 [Term] id: CHEBI:24479 name: heme a synonym: "HEME-A" RELATED [PDBeChem:] synonym: "haem a" RELATED [COMe:] synonym: "(cytoporphyrinato)iron" RELATED [ChEBI:] synonym: "heme a" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] xref: COMe:MOL000016 "COMe" xref: PDBeChem:HEA "PDBeChem" xref: ChemIDplus:18535-39-2 "CAS Registry Number" is_a: CHEBI:30413 is_a: CHEBI:36178 [Term] id: CHEBI:60532 name: ferriheme a(1-) def: "Ferriheme a protonated to pH 7.3." [] synonym: "ferriheme a" RELATED [UniProt:] synonym: "C49H54FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=HIXFOFPPNIASLP-ONCSLILDSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:24479 relationship: is_conjugate_base_of CHEBI:36183 [Term] id: CHEBI:24480 name: heme o synonym: "heme O" EXACT [ChemIDplus:] synonym: "haem o" RELATED [COMe:] synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:] xref: COMe:MOL000017 "COMe" xref: ChemIDplus:137397-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C15672 "KEGG COMPOUND" is_a: CHEBI:30413 [Term] id: CHEBI:36073 name: heme-thiolate prosthetic group alt_id: CHEBI:5652 alt_id: CHEBI:24488 synonym: "Heme-thiolate(P-450)" RELATED [KEGG COMPOUND:] synonym: "heme-thiolate" RELATED [UniProt:] synonym: "Fe(por)(SG.Cys)*" RELATED [COMe:] synonym: "heme-thiolate prosthetic group" EXACT [IUBMB:] xref: KEGG COMPOUND:C05009 "KEGG COMPOUND" xref: COMe:BIM000134 "COMe" is_a: CHEBI:30413 [Term] id: CHEBI:26355 name: heme b def: "An iron--protoporphyrin coordination complex." [] synonym: "PROTOPORPHYRIN IX CONTAINING FE" RELATED [PDBeChem:] synonym: "protoheme IX" RELATED [UniProt:] synonym: "(protoporphyrinato)iron" EXACT IUPAC_NAME [IUPAC:] synonym: "heme" RELATED [ChEBI:] synonym: "heme b" EXACT [IUPAC:] synonym: "haem b" RELATED [COMe:] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron" RELATED [IUPAC:] synonym: "protoheme" RELATED [ChEBI:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron" RELATED [IUPAC:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] xref: COMe:MOL000013 "COMe" xref: PDBeChem:HEM "PDBeChem" is_a: CHEBI:30413 is_a: CHEBI:36158 [Term] id: CHEBI:36161 name: hematin def: "A heme b that has formula C34H33FeN4O5." [] synonym: "hematin" EXACT [ChemIDplus:] synonym: "protohematin" RELATED [ChemIDplus:] synonym: "ferriprotoporphyrin basic" RELATED [ChemIDplus:] synonym: "phenodin" RELATED [ChemIDplus:] synonym: "[Fe(ppIX)(OH)]" RELATED [IUPAC:] synonym: "Haematin" RELATED [ChEBI:] synonym: "hydroxyhemin" RELATED [ChemIDplus:] synonym: "Fe(ppIX)(OH)" RELATED [ChEBI:] synonym: "ferriheme hydroxide" RELATED [ChemIDplus:] synonym: "ferriporphyrin hydroxide" RELATED [ChemIDplus:] synonym: "hydroxo[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "ferriprotoporphyrin IX hydroxide" RELATED [ChemIDplus:] synonym: "hydroxo(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H33FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(O)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=BMUDPLZKKRQECS-HXFTUNQESA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:635422 "Beilstein Registry Number" xref: Beilstein:953894 "Beilstein Registry Number" xref: ChemIDplus:15489-90-4 "CAS Registry Number" is_a: CHEBI:26355 [Term] id: CHEBI:50385 name: hemin alt_id: CHEBI:24493 alt_id: CHEBI:5655 def: "A heme b that has formula C34H32ClFeN4O4." [] synonym: "hemine" RELATED [IUPAC:] synonym: "chlorido(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "protohemin" RELATED [JCBN:] synonym: "chloro(protoporphyrinato)iron(III)" RELATED [JCBN:] synonym: "Haemin" RELATED [ChEBI:] synonym: "hemin" EXACT [ChemIDplus:] synonym: "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "Hemine" RELATED [KEGG COMPOUND:] synonym: "C34H32ClFeN4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=BTIJJDXEELBZFS-HXFTUNQESA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:1236156 "Beilstein Registry Number" xref: Beilstein:5717757 "Beilstein Registry Number" xref: Beilstein:953895 "Beilstein Registry Number" xref: ChemIDplus:16009-13-5 "CAS Registry Number" xref: Beilstein:4648025 "Beilstein Registry Number" xref: Gmelin:2373175 "Gmelin Registry Number" xref: KEGG COMPOUND:C06767 "KEGG COMPOUND" is_a: CHEBI:26355 [Term] id: CHEBI:60515 name: ferriheme b(1-) def: "Ferriheme b carrying an overall charge of -1, caused by loss of a proton from each of the two carboxy groups." [] synonym: "ferriheme b" RELATED [UniProt:] synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=GGIDWJQWCUJYRY-RGGAHWMASA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:26355 relationship: is_conjugate_base_of CHEBI:36144 [Term] id: CHEBI:28599 name: siroheme alt_id: CHEBI:9166 alt_id: CHEBI:26690 synonym: "sirohaem" RELATED [COMe:] synonym: "SIROHEME" EXACT [PDBeChem:] synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "Siroheme" EXACT [KEGG COMPOUND:] synonym: "C42H44FeN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3c(CC(O)=O)c(CCC(O)=O)c4\\C=C5/N=C(/C=C6\\N([Fe]n34)/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]6(C)CC(O)=O)C(CC(O)=O)=C/5CCC(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:SRM "PDBeChem" xref: COMe:MOL000015 "COMe" xref: ChemIDplus:52553-42-1 "CAS Registry Number" xref: Wikipedia:Siroheme "Wikipedia" xref: KEGG COMPOUND:C00748 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:60052 is_a: CHEBI:30413 [Term] id: CHEBI:36158 name: metalloprotoporphyrin def: "A metal--protoporphyrin coordination complex." [] synonym: "metalloprotoporphyrins" RELATED [ChEBI:] is_a: CHEBI:26361 is_a: CHEBI:25216 [Term] id: CHEBI:15431 name: magnesium protoporphyrin alt_id: CHEBI:14552 alt_id: CHEBI:25109 alt_id: CHEBI:14553 alt_id: CHEBI:13378 alt_id: CHEBI:6638 synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)" RELATED [JCBN:] synonym: "PROTOPORPHYRIN IX CONTAINING MG" RELATED [PDBeChem:] synonym: "[Mg(ppIX)]" RELATED [IUPAC:] synonym: "Mg(ppIX)" RELATED [ChEBI:] synonym: "(protoporphyrinato)magnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg-protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "C34H32MgN4O4" RELATED FORMULA [ChEBI:] synonym: "C34H32MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC(O)=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:] xref: Beilstein:6365239 "Beilstein Registry Number" xref: PDBeChem:HEG "PDBeChem" xref: ChemIDplus:14947-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C03516 "KEGG COMPOUND" is_a: CHEBI:36158 relationship: is_conjugate_acid_of CHEBI:60492 is_a: CHEBI:25111 [Term] id: CHEBI:15432 name: magnesium protoporphyrin 13-monomethyl ester alt_id: CHEBI:6639 alt_id: CHEBI:14554 alt_id: CHEBI:25110 alt_id: CHEBI:14555 alt_id: CHEBI:10794 def: "A magnesium porphyrin that has formula C35H34MgN4O4." [] synonym: "[7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "Magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Mg-Protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin IX 13-methyl ester" RELATED [KEGG COMPOUND:] synonym: "C35H34MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CCc1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=JHTBRMHXRULRGV-NCCDZXNNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04536 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15431 relationship: is_conjugate_acid_of CHEBI:60491 is_a: CHEBI:25111 [Term] id: CHEBI:15433 name: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester alt_id: CHEBI:29464 alt_id: CHEBI:11323 alt_id: CHEBI:10872 synonym: "[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "C35H32MgN4O5" RELATED FORMULA [ChEBI:] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC(O)=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] xref: Beilstein:5715265 "Beilstein Registry Number" xref: KEGG COMPOUND:C11830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15432 is_a: CHEBI:25111 relationship: is_conjugate_acid_of CHEBI:60490 [Term] id: CHEBI:15434 name: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester alt_id: CHEBI:10835 alt_id: CHEBI:29463 alt_id: CHEBI:11322 synonym: "[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC(O)=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] xref: Beilstein:5715484 "Beilstein Registry Number" xref: KEGG COMPOUND:C11829 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15432 is_a: CHEBI:25111 relationship: is_conjugate_acid_of CHEBI:60489 [Term] id: CHEBI:28783 name: zinc protoporphyrin alt_id: CHEBI:10114 alt_id: CHEBI:27366 def: "A metalloprotoporphyrin that has formula C34H32N4O4Zn." [] synonym: "Zn(ppIX)" RELATED [ChEBI:] synonym: "ZPP" RELATED [ChEBI:] synonym: "zinc-protoporphyrin IX" RELATED [ChEBI:] synonym: "PROTOPORPHYRIN IX CONTAINING ZN" RELATED [PDBeChem:] synonym: "(protoporphyrinato)zinc(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinc protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Zinc protoporphyrin-9" RELATED [KEGG COMPOUND:] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)" RELATED [JCBN:] synonym: "[Zn(ppIX)]" RELATED [IUPAC:] synonym: "C34H32N4O4Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Zn]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=FUTVBRXUIKZACV-RGGAHWMASA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:ZNH "PDBeChem" xref: ChemIDplus:15442-64-5 "CAS Registry Number" xref: Beilstein:8184206 "Beilstein Registry Number" xref: Gmelin:403138 "Gmelin Registry Number" xref: KEGG COMPOUND:C03184 "KEGG COMPOUND" xref: KEGG COMPOUND:15442-64-5 "CAS Registry Number" xref: Beilstein:4932319 "Beilstein Registry Number" is_a: CHEBI:36158 is_a: CHEBI:51216 [Term] id: CHEBI:25111 name: magnesium porphyrin synonym: "magnesium porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 is_a: CHEBI:38251 [Term] id: CHEBI:51227 name: magnesium octaethylporphyrin def: "A magnesium porphyrin that has formula C36H44MgN4." [] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium(II)" RELATED [NIST Chemistry WebBook:] synonym: "MgOEP" RELATED [ChemIDplus:] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium" RELATED [NIST Chemistry WebBook:] synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44MgN4" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Mg]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4.Mg/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=TVLQTHMQVIWHGP-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:20910-35-4 "CAS Registry Number" xref: Gmelin:90834 "Gmelin Registry Number" xref: ChemIDplus:20910-35-4 "CAS Registry Number" xref: Beilstein:1235208 "Beilstein Registry Number" is_a: CHEBI:25111 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51228 name: magnesium tetraphenylporphyrin def: "A magnesium porphyrin that has formula C44H28MgN4." [] synonym: "magnesium meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:] synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H28MgN4" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1ccc(cc1)C1=C2C=CC3=[N]2[Mg]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H28N4.Mg/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XEHJAWQTIIXDON-DAJBKUBHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14640-21-2 "CAS Registry Number" xref: ChemIDplus:14640-21-2 "CAS Registry Number" xref: Gmelin:468198 "Gmelin Registry Number" is_a: CHEBI:25111 relationship: has_role CHEBI:51217 [Term] id: CHEBI:60492 name: magnesium protoporphyrin(2-) def: "The conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3." [] synonym: "Mg-protoporphyrin IX" RELATED [UniProt:] synonym: "C34H30MgN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 relationship: is_conjugate_base_of CHEBI:15431 [Term] id: CHEBI:28966 name: chlorophyll alt_id: CHEBI:3630 alt_id: CHEBI:23161 alt_id: CHEBI:13973 alt_id: CHEBI:3635 synonym: "chlorophyll" EXACT [JCBN:] synonym: "chlorophylls" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophyll" EXACT [KEGG COMPOUND:] synonym: "a chlorophyll" RELATED [UniProt:] xref: COMe:MOL000012 "COMe" xref: KEGG COMPOUND:C01793 "KEGG COMPOUND" xref: KEGG COMPOUND:1406-65-1 "CAS Registry Number" xref: ChemIDplus:1406-65-1 "CAS Registry Number" is_a: CHEBI:25111 [Term] id: CHEBI:38199 name: chlorophyll d def: "A chlorophyll that has formula C54H70MgN4O6." [] synonym: "chlorophyll d" EXACT [JCBN:] synonym: "C54H70MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(C)c2\\C=C3/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\\C(=C/c1n2[Mg]n43)\\C(C)=C5CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXWRYZIMSXOOPY-SKHCYZARSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:519-63-1 "CAS Registry Number" xref: Beilstein:9543799 "Beilstein Registry Number" is_a: CHEBI:28966 [Term] id: CHEBI:38202 name: chlorophyll c1 def: "A chlorophyll that has formula C35H30MgN4O5." [] synonym: "chlorophyll c1" EXACT [JCBN:] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(\\C=C\\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DGNIJJSSARBJSH-QRKQXEOSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5801077 "Beilstein Registry Number" xref: COMe:MOL000011 "COMe" xref: Beilstein:6996880 "Beilstein Registry Number" is_a: CHEBI:28966 [Term] id: CHEBI:38203 name: chlorophyll c2 def: "A chlorophyll that has formula C35H28MgN4O5." [] synonym: "chlorophyll c2" EXACT [JCBN:] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(\\C=C\\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRBYWCRXZZVLY-QRKQXEOSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5801049 "Beilstein Registry Number" xref: COMe:MOL000010 "COMe" xref: Beilstein:6996841 "Beilstein Registry Number" is_a: CHEBI:28966 [Term] id: CHEBI:61290 name: chlorophyll f synonym: "[methyl 14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H70MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(C=C)c2\\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\\C=C1/N=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C" RELATED SMILES [ChEBI:] xref: SUBMITTER:20724585 "PubMed citation" is_a: CHEBI:28966 [Term] id: CHEBI:38201 name: bacteriochlorophyll alt_id: CHEBI:22687 alt_id: CHEBI:2977 def: "Chlorophylls of photosynthetic bacteria." [] synonym: "bacteriochlorophyll" EXACT [JCBN:] synonym: "bacteriochlorophylls" RELATED [ChEBI:] synonym: "Bacterio-chlorophylls" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05799 "KEGG COMPOUND" is_a: CHEBI:28966 [Term] id: CHEBI:60197 name: bacteriochlorophyll c def: "A chlorophyll of photosynthetic bacteria, for example green sulfur bacteria." [] synonym: "BChl c" RELATED [SUBMITTER:] synonym: "C46H52MgN4O4R2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38201 [Term] id: CHEBI:30033 name: bacteriochlorophyll a alt_id: CHEBI:2974 alt_id: CHEBI:22685 def: "A bacteriochlorophyll that has formula C55H74MgN4O6." [] synonym: "[methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2-)-kappa4N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "bacteriochlorophyll a" EXACT [JCBN:] synonym: "BACTERIOCHLOROPHYLL A" EXACT [PDBeChem:] synonym: "Bacterio-chlorophyll a" RELATED [KEGG COMPOUND:] synonym: "C55H74MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSJXIQQMORJERS-AGGZHOMASA-M" RELATED InChIKey [ChEBI:] xref: COMe:MOL000001 "COMe" xref: PDBeChem:BCL "PDBeChem" xref: Beilstein:1208938 "Beilstein Registry Number" xref: ChemIDplus:17499-98-8 "CAS Registry Number" xref: Gmelin:1489014 "Gmelin Registry Number" xref: Beilstein:6048929 "Beilstein Registry Number" xref: KEGG COMPOUND:C11242 "KEGG COMPOUND" is_a: CHEBI:38201 relationship: is_conjugate_acid_of CHEBI:61720 [Term] id: CHEBI:22686 name: bacteriochlorophyll b def: "A bacteriochlorophyll that has formula C55H72MgN4O6." [] synonym: "bacteriochlorophyll b" EXACT [JCBN:] synonym: "C55H72MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C1C(C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13?;/t31-,32-,34?,35+,40+,51-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOQHEFLQLMYPZ-GXOKMSFHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1208904 "Beilstein Registry Number" is_a: CHEBI:38201 [Term] id: CHEBI:30034 name: (7R,8Z)-bacteriochlorophyll b alt_id: CHEBI:2975 def: "A bacteriochlorophyll b that has formula C55H72MgN4O6." [] synonym: "(7R,8Z)-bacteriochlorophyll b" EXACT [JCBN:] synonym: "Bacterio-chlorophyll b" RELATED [KEGG COMPOUND:] synonym: "C55H72MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C(C)=O)c(C)c6\\C=C7/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=c2n3[Mg]n56)[C@H](C)C/4=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOQHEFLQLMYPZ-GNQFORKWSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:BCB "PDBeChem" xref: Beilstein:1208905 "Beilstein Registry Number" xref: KEGG COMPOUND:C11243 "KEGG COMPOUND" is_a: CHEBI:22686 [Term] id: CHEBI:18230 name: chlorophyll a alt_id: CHEBI:23157 alt_id: CHEBI:48807 alt_id: CHEBI:13974 alt_id: CHEBI:3631 synonym: "[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophyll" RELATED [ChemIDplus:] synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "CHLOROPHYLL A" EXACT [PDBeChem:] synonym: "Chlorophyll a" EXACT [KEGG COMPOUND:] synonym: "C55H72MgN4O5" RELATED FORMULA [ChEBI:] synonym: "C55H72MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] xref: COMe:MOL000003 "COMe" xref: Gmelin:475109 "Gmelin Registry Number" xref: Beilstein:4651978 "Beilstein Registry Number" xref: Beilstein:1208847 "Beilstein Registry Number" xref: ChemIDplus:479-61-8 "CAS Registry Number" xref: PDBeChem:CLA "PDBeChem" xref: KEGG COMPOUND:C05306 "KEGG COMPOUND" xref: KEGG COMPOUND:479-61-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16900 relationship: is_conjugate_acid_of CHEBI:58416 is_a: CHEBI:28966 [Term] id: CHEBI:27888 name: chlorophyll b alt_id: CHEBI:23158 alt_id: CHEBI:3632 alt_id: CHEBI:48802 def: "A chlorophyll that has formula C55H70MgN4O6." [] synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "chlorophyll b" EXACT [JCBN:] synonym: "[methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophyll b" EXACT [KEGG COMPOUND:] synonym: "CHLOROPHYLL B" EXACT [PDBeChem:] synonym: "C55H70MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C55H70MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CC)C2=[N+]3C1=Cc1c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]3(n14)n1c(=C2)c(C)c2C(=O)[C@H](C(=O)OC)C6=c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMUHPMZFPKNMZ-VBYMZDBQSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:632951 "Gmelin Registry Number" xref: Beilstein:4651995 "Beilstein Registry Number" xref: Beilstein:1208909 "Beilstein Registry Number" xref: COMe:MOL000004 "COMe" xref: ChemIDplus:519-62-0 "CAS Registry Number" xref: KEGG COMPOUND:519-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C05307 "KEGG COMPOUND" xref: PDBeChem:CHL "PDBeChem" relationship: has_functional_parent CHEBI:38209 relationship: is_conjugate_acid_of CHEBI:61721 is_a: CHEBI:28966 [Term] id: CHEBI:38206 name: chlorophyllide alt_id: CHEBI:13975 alt_id: CHEBI:3634 alt_id: CHEBI:23160 def: "Chlorophylls lacking the terpenoid side chain such as phytyl or farnesyl." [] synonym: "chlorophyllides" RELATED [ChEBI:] synonym: "Chlorophyllid" RELATED [ChEBI:] synonym: "a chlorophyllide" RELATED [UniProt:] is_a: CHEBI:28966 [Term] id: CHEBI:38209 name: chlorophyllide b def: "A chlorophyllide that has formula C35H32MgN4O6." [] synonym: "Chlorophyllid b" RELATED [ChEBI:] synonym: "chlorophyllide b" EXACT [JCBN:] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CC)C2=N\\C\\1=C/c1c(C=C)c(C)c3\\C=C4/N=C([C@@H](CCC(O)=O)[C@@H]4C)C4=c5c(C(=O)[C@@H]4C(=O)OC)c(C)c(=C2)n5[Mg]n13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPDWBRHRBKXUNS-IEEIVXFASA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14428-12-7 "CAS Registry Number" xref: Beilstein:8967487 "Beilstein Registry Number" xref: Beilstein:10054580 "Beilstein Registry Number" is_a: CHEBI:38206 relationship: is_conjugate_acid_of CHEBI:58686 [Term] id: CHEBI:38259 name: divinyl chlorophyllide a alt_id: CHEBI:29576 alt_id: CHEBI:14185 def: "A chlorophyllide that has formula C35H32MgN4O5." [] synonym: "{3-[(3S,4S,21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:] synonym: "{3-[(3S,4S,21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Divinyl chlorophyllide a" EXACT [KEGG COMPOUND:] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQLDSMIBDORHSF-NYABAGMLSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9984505 "Beilstein Registry Number" xref: KEGG COMPOUND:C11832 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58688 is_a: CHEBI:38206 [Term] id: CHEBI:48396 name: 7(1)-hydroxychlorophyllide a def: "A chlorophyllide that has formula C35H34MgN4O6." [] synonym: "[3-{(3S,4S,21R)-9-ethenyl-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-21-[(methyloxy)carbonyl]-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)}propanoato(2-)]magnesium" RELATED [IUPAC:] synonym: "C35H34MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CO)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCWXXDQFRHDXNM-IEEIVXFASA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16900 is_a: CHEBI:38206 relationship: is_conjugate_acid_of CHEBI:58741 [Term] id: CHEBI:16900 name: chlorophyllide a alt_id: CHEBI:23159 alt_id: CHEBI:13976 alt_id: CHEBI:13977 alt_id: CHEBI:3633 def: "A chlorophyllide that has formula C35H34MgN4O5." [] synonym: "Chlorophyllid a" RELATED [ChEBI:] synonym: "Chlorophyllide a" EXACT [KEGG COMPOUND:] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANWUQYTXRXCEMZ-NYABAGMLSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5801116 "Beilstein Registry Number" xref: ChemIDplus:14897-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C02139 "KEGG COMPOUND" xref: KEGG COMPOUND:14897-06-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57942 is_a: CHEBI:38206 [Term] id: CHEBI:26354 name: protochlorophyllides is_a: CHEBI:38206 [Term] id: CHEBI:30619 name: 2,4-divinyl protochlorophyllide a alt_id: CHEBI:29578 alt_id: CHEBI:19362 alt_id: CHEBI:14186 def: "A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions." [] synonym: "{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Divinyl protochlorophyllide" RELATED [ChemIDplus:] synonym: "Mg-2,4-Divinylpheoporphyrin" RELATED [ChemIDplus:] synonym: "2,4-Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:] synonym: "Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:] synonym: "Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester" RELATED [KEGG COMPOUND:] synonym: "C35H30MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXBIPIDDNARELO-KKNVGXODSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7511448 "Beilstein Registry Number" xref: KEGG COMPOUND:18433-30-2 "CAS Registry Number" xref: KEGG COMPOUND:C11831 "KEGG COMPOUND" xref: ChemIDplus:18433-30-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:58632 is_a: CHEBI:26354 [Term] id: CHEBI:25415 name: monovinyl protochlorophyllide a is_a: CHEBI:26354 [Term] id: CHEBI:25416 name: monovinyl protochlorophyllide b is_a: CHEBI:26354 [Term] id: CHEBI:16673 name: protochlorophyllide alt_id: CHEBI:14956 alt_id: CHEBI:8587 alt_id: CHEBI:26353 def: "An analogue of chlorophyll that lacks the phytol side-chain. The parent of the protochlorophyllide class." [] synonym: "protochlorophyllide a" RELATED [ChemIDplus:] synonym: "{3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "{3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:] synonym: "Protochlorophyllide" EXACT [KEGG COMPOUND:] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(CCC(O)=O)=C/5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPCOMNNISRCTC-KKNVGXODSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7511448 "Beilstein Registry Number" xref: CiteXplore:21190679 "PubMed citation" xref: Wikipedia:Protochlorophyllide "Wikipedia" xref: CiteXplore:16668650 "PubMed citation" xref: Reaxys:19512139 "Reaxys Registry Number" xref: CiteXplore:21678944 "PubMed citation" xref: KEGG COMPOUND:20369-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C02880 "KEGG COMPOUND" xref: ChemIDplus:20369-67-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57855 relationship: has_role CHEBI:26130 is_a: CHEBI:26354 [Term] id: CHEBI:51216 name: zinc porphyrin synonym: "Zn porphyrins" RELATED [ChEBI:] synonym: "zinc porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 is_a: CHEBI:51219 [Term] id: CHEBI:51215 name: zinc octaethylporphyrin def: "A zinc porphyrin that has formula C36H44N4Zn." [] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine zinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4Zn" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Zn]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=VVUVWOLOUOYXOI-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8181299 "Beilstein Registry Number" xref: ChemIDplus:17632-18-7 "CAS Registry Number" xref: Beilstein:4612711 "Beilstein Registry Number" xref: NIST Chemistry WebBook:17632-18-7 "CAS Registry Number" xref: Gmelin:46496 "Gmelin Registry Number" is_a: CHEBI:51216 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51220 name: zinc tetramesitylporphyrin def: "A zinc porphyrin that has formula C56H52N4Zn." [] synonym: "[5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H52N4Zn" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1c(C)cc(C)cc1C)=C1C=CC(C(c5c(C)cc(C)cc5C)=c5ccc(=C3c3c(C)cc(C)cc3C)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XVBBVBUMPPXULW-XYIYAAJRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4648207 "Beilstein Registry Number" is_a: CHEBI:51216 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51221 name: zinc tetraphenylporphyrin def: "A zinc porphyrin that has formula C44H28N4Zn." [] synonym: "(5,10,15,20-tetraphenylporphyrinato)zinc" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N(21),N(22),N(23),N(24))zinc" RELATED [ChemIDplus:] synonym: "tetraphenylporphinatozinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kappaN(21),kappaN(22),kappaN(23),kappaN(24))zinc" RELATED [ChemIDplus:] synonym: "zinc meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:] synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylporphyrin zinc complex" RELATED [NIST Chemistry WebBook:] synonym: "tetraphenylporphyrinzinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "5,10,15,20-tetraphenyl-21H,23H-porphine zinc" RELATED [NIST Chemistry WebBook:] synonym: "C44H28N4Zn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14074-80-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14074-80-7 "CAS Registry Number" xref: Beilstein:635258 "Beilstein Registry Number" is_a: CHEBI:51216 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52200 name: palladium porphyrin synonym: "palladium porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 [Term] id: CHEBI:52199 name: palladium(II) octaethylporphyrinketone def: "A palladium porphyrin that has formula C36H44N4OPd." [] synonym: "(3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-one-kappa(4)N(21),N(22),N(23),N(24))palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "PdOEPK" RELATED [ChEBI:] synonym: "C36H44N4OPd" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pd]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H45N4O.Pd/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPIOVSWGZKCUKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52200 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52201 name: palladium(II) meso-tetraphenyl-tetrabenzoporphyrin synonym: "PdTPTBP" RELATED [ChEBI:] synonym: "C60H36N4Pd" RELATED FORMULA [ChEBI:] is_a: CHEBI:52200 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52202 name: palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin def: "A palladium porphyrin that has formula C44H8F20N4Pd." [] synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrin-kappa(4)N(21),N(22),N(23),N(24)]palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "PdTFPP" RELATED [ChEBI:] synonym: "C44H8F20N4Pd" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H8F20N4.Pd/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRRJZUTYPIXFO-HQJDZOCDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52200 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52244 name: platinum porphyrin synonym: "platinum porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 [Term] id: CHEBI:52243 name: platinum(II) octaethylporphyrin def: "A platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." [] synonym: "PtOEP" RELATED [ChEBI:] synonym: "(2,3,7,8,12,13,17,18-octaethylporphyrinato-kappa(4)N(21),N(22),N(23),N(24))platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4Pt" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=WAODGUVBNLMTSF-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52244 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52246 name: platinum(II) octaethylporphyrin ketone def: "A platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." [] synonym: "PtOEPK" RELATED [ChEBI:] synonym: "[3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-onato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4OPt" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pt]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H45N4O.Pt/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPOGYJJFLIBKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52244 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52247 name: platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin def: "A platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions." [] synonym: "PtTFPP" RELATED [ChEBI:] synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrinato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Platinum(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)-porphyrin" RELATED [ChEBI:] synonym: "C44H8F20N4Pt" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:] synonym: "InChIKey=OXKPMKLTIJUTAM-HQJDZOCDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11598927 "Beilstein Registry Number" is_a: CHEBI:52244 relationship: has_role CHEBI:51217 [Term] id: CHEBI:3791 name: cobalt-precorrin-3 synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt-precorrin 3" RELATED [KEGG COMPOUND:] synonym: "C43H48CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C43H48CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C2\\N=C(\\C=C3/N4[Co]n5c(CC6=C(CCC(O)=O)C(CC(O)=O)C(/C=C4/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)=N6)c(CCC(O)=O)c(CC(O)=O)c15)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11539 "KEGG COMPOUND" is_a: CHEBI:25216 relationship: is_conjugate_acid_of CHEBI:60060 [Term] id: CHEBI:52491 name: cobalt-sirohydrochlorin synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H44CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N\\C1=C/c1c(CC(O)=O)c(CCC(O)=O)c3\\C=C4/N=C(/C=C5/[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)\\C(=C\\2)N5[Co]n13)C(CC(O)=O)=C/4CCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25216 relationship: has_functional_parent CHEBI:18023 relationship: is_conjugate_acid_of CHEBI:60049 [Term] id: CHEBI:60454 name: Fe-coproporphyrin III def: "A metalloporphyrin consisting of coproporphyrin III with a central iron atom." [] synonym: "iron-coproporphyrin III" RELATED [SUBMITTER:] synonym: "[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24))tetrapropanoato(2-)]iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36FeN4O8" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDINBXHOHHTMY-RGGAHWMASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:25216 [Term] id: CHEBI:62804 name: metallochlorin is_a: CHEBI:25216 [Term] id: CHEBI:26361 name: protoporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:15430 name: protoporphyrin alt_id: CHEBI:26358 alt_id: CHEBI:14959 alt_id: CHEBI:14960 alt_id: CHEBI:8592 alt_id: CHEBI:14961 def: "A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins." [] synonym: "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "H2ppIX" RELATED [IUPAC:] synonym: "PROTOPORPHYRIN IX" RELATED [PDBeChem:] synonym: "Kammerer's prophyrin" RELATED [NIST Chemistry WebBook:] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ooporphyrin" RELATED [ChemIDplus:] synonym: "3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid" RELATED [HMDB:] synonym: "Protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "Porphyrinogen IX" RELATED [KEGG COMPOUND:] synonym: "C34H34N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:635161 "Beilstein Registry Number" xref: Wikipedia:Protoporphyrin_IX "Wikipedia" xref: CiteXplore:20961864 "PubMed citation" xref: CiteXplore:21913427 "PubMed citation" xref: ChemIDplus:553-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:553-12-8 "CAS Registry Number" xref: Beilstein:635160 "Beilstein Registry Number" xref: CiteXplore:18625294 "PubMed citation" xref: CiteXplore:19005892 "PubMed citation" xref: MetaCyc:PROTOPORPHYRIN_IX "MetaCyc" xref: CiteXplore:21146529 "PubMed citation" xref: CiteXplore:21668870 "PubMed citation" xref: ChEMBL:849476 "ChEMBL COMPOUND" xref: DrugBank:DB02285 "DrugBank" xref: Gmelin:251232 "Gmelin Registry Number" xref: Reaxys:380795 "Reaxys Registry Number" xref: CiteXplore:21167148 "PubMed citation" xref: CiteXplore:21760730 "PubMed citation" xref: PDBeChem:PP9 "PDBeChem" xref: HMDB:HMDB00241 "HMDB" xref: KEGG COMPOUND:C02191 "KEGG COMPOUND" xref: KEGG COMPOUND:553-12-8 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:36159 relationship: is_conjugate_acid_of CHEBI:57306 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:25212 is_a: CHEBI:26361 [Term] id: CHEBI:36159 name: protoporphyrinate def: "A protoporphyrin that has formula C34H32N4O4." [] synonym: "protoporphyrinate" EXACT IUPAC_NAME [IUPAC:] synonym: "protoporphyrinate IX" RELATED [IUPAC:] synonym: "ppIX(2-)" RELATED [ChEBI:] synonym: "ppIX" RELATED [IUPAC:] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=PRFMATRBBQRQBM-UJJXFSCMSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:735458 "Gmelin Registry Number" is_a: CHEBI:26361 relationship: is_conjugate_base_of CHEBI:15430 [Term] id: CHEBI:27259 name: uroporphyrin is_a: CHEBI:26214 [Term] id: CHEBI:27484 name: uroporphyrin I alt_id: CHEBI:9902 alt_id: CHEBI:27254 def: "An uroporphyrin that has formula C40H38N4O16." [] synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "Uroporphyrin I" EXACT [KEGG COMPOUND:] synonym: "2,7,12,17-porphinetetrapropionic acid" RELATED [ChEBI:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=DAFUFNRZWDWXJP-JRHDEHKPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:607-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05767 "KEGG COMPOUND" is_a: CHEBI:27259 [Term] id: CHEBI:15436 name: uroporphyrin III alt_id: CHEBI:15299 alt_id: CHEBI:9903 alt_id: CHEBI:27255 def: "An uroporphyrin that has formula C40H38N4O16." [] synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "uroporphyrin III" EXACT [UniProt:] synonym: "Uroporphyrin III" EXACT [KEGG COMPOUND:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVFNUAIRVUCEW-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02469 "KEGG COMPOUND" xref: KEGG COMPOUND:18273-06-8 "CAS Registry Number" is_a: CHEBI:27259 [Term] id: CHEBI:36178 name: cytoporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:36177 name: cytoporphyrin def: "A cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins." [] synonym: "3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-7,12,17-trimethyl-13-vinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "porphyrin a" RELATED [ChemIDplus:] synonym: "cytoporphyrin" EXACT [JCBN:] synonym: "C49H58N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=OEKBVRFTJDBKQF-OCDAXXDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5221043 "Beilstein Registry Number" xref: Reaxys:77538 "Reaxys Registry Number" xref: Reaxys:17404064 "Reaxys Registry Number" xref: Gmelin:1261522 "Gmelin Registry Number" xref: ChemIDplus:25162-02-1 "CAS Registry Number" xref: Beilstein:77538 "Beilstein Registry Number" is_a: CHEBI:36178 relationship: is_conjugate_acid_of CHEBI:36179 [Term] id: CHEBI:52178 name: haloporphyrin def: "A substituted porphyrin compound containing one or more halogen atoms." [] synonym: "haloporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52180 name: bromoporphyrin def: "A substituted porphyrin compound containing one or more bromine atoms." [] synonym: "bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:52178 is_a: CHEBI:37141 [Term] id: CHEBI:52181 name: beta-bromoporphyrin def: "A porphyrin compound substituted with one or more bromine atoms bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:52180 is_a: CHEBI:52187 [Term] id: CHEBI:52184 name: 2-bromoporphyrin def: "A beta-bromoporphyrin that has formula C20H13BrN4." [] synonym: "2-bromoporphine" RELATED [ChEBI:] synonym: "2-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:] synonym: "Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H13BrN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=OKBYNQIRLPVVIC-ZFGIDIDVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52181 [Term] id: CHEBI:52182 name: meso-bromoporphyrin def: "A porphyrin compound substituted with one or more bromine atoms bonded to a methine group of the porphyrin ring." [] synonym: "meso-bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:52180 is_a: CHEBI:52188 [Term] id: CHEBI:52189 name: 10-bromoporphyrin def: "A meso-bromoporphyrin that has formula C20H13BrN4." [] synonym: "10-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "10-bromoporphine" RELATED [ChemIDplus:] synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:] synonym: "Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H13BrN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRQBMOOWFCVRG-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52182 [Term] id: CHEBI:52541 name: chloroporphyrin def: "A substituted porphyrin compound containing one or more chlorine atoms." [] synonym: "chloroporphyrins" RELATED [ChEBI:] is_a: CHEBI:52178 [Term] id: CHEBI:52542 name: 5-chloroporphyrin def: "A chloroporphyrin that has formula C20H13ClN4." [] synonym: "5-chloroporphine" RELATED [ChEBI:] synonym: "5-chloroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H13ClN4" RELATED FORMULA [ChEBI:] synonym: "Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H13ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFJQUYQMFBCTOM-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52541 is_a: CHEBI:52188 [Term] id: CHEBI:52183 name: octaethylporphyrin def: "A porphyrin that has formula C36H46N4." [] synonym: "2,3,7,8,12,13,17,18-octaethylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Octaethylporphyrine" RELATED [ChEBI:] synonym: "C36H46N4" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-" RELATED InChI [ChEBI:] synonym: "InChIKey=HCIIFBHDBOCSAF-MUZKIALCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:379798 "Beilstein Registry Number" is_a: CHEBI:26214 [Term] id: CHEBI:52187 name: beta-substituted porphyrin def: "A porphyrin compound which is substituted via the pyrrole groups in the porphyrin ring." [] synonym: "beta-substituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52537 name: beta-formylporphyrin def: "A porphyrin compound substituted with one or more formyl groups bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-formylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52536 is_a: CHEBI:52187 [Term] id: CHEBI:52558 name: 2-formylporphyrin def: "A beta-formylporphyrin that has formula C21H14N4O." [] synonym: "porphyrin-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-formylporphine" RELATED [ChEBI:] synonym: "C21H14N4O" RELATED FORMULA [ChEBI:] synonym: "O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N4O/c26-12-13-7-20-10-18-4-3-16(23-18)8-14-1-2-15(22-14)9-17-5-6-19(24-17)11-21(13)25-20/h1-12,22,25H/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=ANAVQYSJOUMZRI-YLHWRNOOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52537 [Term] id: CHEBI:60652 name: porfimer def: "The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2." [] synonym: "dihematoporphyrin ether" RELATED [ChemIDplus:] synonym: "C96H101N12O13R3" RELATED FORMULA [ChEBI:] xref: Reaxys:11092519 "Reaxys Registry Number" xref: DrugBank:DB00707 "DrugBank" is_a: CHEBI:52187 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:50177 relationship: is_conjugate_acid_of CHEBI:60774 [Term] id: CHEBI:52188 name: meso-substituted porphyrin def: "A porphyrin compound which is substituted via the methine groups in the porphyrin ring." [] synonym: "meso-substituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52277 name: tetrakis(o-aminophenyl)porphyrin def: "A meso-substituted porphyrin that has formula C44H34N8." [] synonym: "2,2',2'',2'''-porphyrin-5,10,15,20-tetrayltetraaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-tetrakis(o-aminophenyl)porphyrin" RELATED [ChEBI:] synonym: "C44H34N8" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJUBNCEVCSIAV-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1203884 "Beilstein Registry Number" is_a: CHEBI:52188 [Term] id: CHEBI:52278 name: tetramesitylporphyrin def: "A meso-substituted porphyrin that has formula C56H54N4." [] synonym: "meso-tetra(2,4,6-trimethylphenyl)porphyrin" RELATED [ChEBI:] synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine" RELATED [ChEBI:] synonym: "C56H54N4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2c(C)cc(C)cc2C)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+" RELATED InChI [ChEBI:] synonym: "InChIKey=KBIOUJDBIXSYJT-RNWYWIMESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:603519 "Beilstein Registry Number" is_a: CHEBI:52188 [Term] id: CHEBI:52279 name: tetraphenylporphyrin def: "A phenylporphyrin that has formula C44H30N4." [] synonym: "meso-Tetraphenylporphine" RELATED [ChemIDplus:] synonym: "5,10,15,20-tetraphenylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "TPP" RELATED [ChEBI:] synonym: "C44H30N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=YNHJECZULSZAQK-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:468964 "ChEMBL COMPOUND" xref: Beilstein:379542 "Beilstein Registry Number" xref: ChemIDplus:917-23-7 "CAS Registry Number" is_a: CHEBI:52188 is_a: CHEBI:52539 [Term] id: CHEBI:52548 name: 5-formylporphyrin def: "A formylporphyrin that has formula C21H14N4O." [] synonym: "porphyrin-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formylporphine" RELATED [ChEBI:] synonym: "C21H14N4O" RELATED FORMULA [ChEBI:] synonym: "O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N4O/c26-12-19-20-7-5-17(24-20)10-15-3-1-13(22-15)9-14-2-4-16(23-14)11-18-6-8-21(19)25-18/h1-12,22,25H/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,20-19-,21-19-" RELATED InChI [ChEBI:] synonym: "InChIKey=CSHLPLIUZBOAGV-UPBRHRMTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6820721 "Beilstein Registry Number" is_a: CHEBI:52536 is_a: CHEBI:52188 [Term] id: CHEBI:52212 name: diporphyrin def: "A compound containing two porphyrin rings." [] synonym: "biporphyrins" RELATED [ChEBI:] synonym: "diporphyrins" RELATED [ChEBI:] synonym: "biporphyrin" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52213 name: beta-beta-diporphyrin def: "A compound consisting of a porphyrin ring bonded via one of its pyrrole groups to a pyrrole group on a second porphyrin ring." [] synonym: "beta-beta-biporphyrins" RELATED [ChEBI:] synonym: "beta-beta-linked porphyrin" RELATED [ChEBI:] synonym: "beta-beta-linked porphyrins" RELATED [ChEBI:] synonym: "beta-beta biporphyrin" RELATED [ChEBI:] synonym: "beta-beta diporphyrins" RELATED [ChEBI:] is_a: CHEBI:52212 [Term] id: CHEBI:52543 name: 2,2'-biporphyrin def: "A beta-beta-diporphyrin that has formula C40H26N8." [] synonym: "2,12'-biporphine" RELATED [ChEBI:] synonym: "2,12'-biporphyrin" RELATED [ChEBI:] synonym: "2,2'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H26N8/c1-3-25-15-29-9-11-33(45-29)21-39-37(19-35(47-39)17-31-7-5-27(43-31)13-23(1)41-25)38-20-36-18-32-8-6-28(44-32)14-24-2-4-26(42-24)16-30-10-12-34(46-30)22-40(38)48-36/h1-22,41-42,47-48H/b23-13-,24-14-,25-15-,26-16-,27-13-,28-14-,29-15-,30-16-,31-17-,32-18-,33-21-,34-22-,35-17-,36-18-,39-21-,40-22-" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRCDHXXHGBZOW-RQLZAZMRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52213 [Term] id: CHEBI:52532 name: meso-meso-diporphyrin def: "A compound consisting of a porphyrin ring bonded via one of its methine groups to a methylene group on a second porphyrin ring." [] synonym: "meso-meso-diporphyrins" RELATED [ChEBI:] synonym: "meso-meso biporphyrins" RELATED [ChEBI:] synonym: "meso-meso biporphyrin" RELATED [ChEBI:] synonym: "meso-meso-linked porphyrins" RELATED [ChEBI:] synonym: "meso-meso-linked porphyrin" RELATED [ChEBI:] is_a: CHEBI:52212 [Term] id: CHEBI:52545 name: 5,5'-biporphyrin def: "A meso-meso-diporphyrin that has formula C40H26N8." [] synonym: "10,20'-biporphine" RELATED [ChEBI:] synonym: "5,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "10,20'-biporphyrin" RELATED [ChEBI:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H26N8/c1-5-27-19-31-9-13-35(45-31)39(36-14-10-32(46-36)20-28-6-2-24(42-28)17-23(1)41-27)40-37-15-11-33(47-37)21-29-7-3-25(43-29)18-26-4-8-30(44-26)22-34-12-16-38(40)48-34/h1-22,41,43,46,48H/b23-17-,24-17-,25-18-,26-18-,27-19-,28-20-,29-21-,30-22-,31-19-,32-20-,33-21-,34-22-,39-35+,39-36+,40-37+,40-38+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFNAZWVAQCIMFH-NNOJRWIMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52532 [Term] id: CHEBI:52544 name: 2,5'-biporphyrin def: "A diporphyrin that has formula C40H26N8." [] synonym: "2,20'-biporphine" RELATED [ChEBI:] synonym: "2,20'-biporphyrin" RELATED [ChEBI:] synonym: "2,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5'-biporphine" RELATED [ChEBI:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H26N8/c1-2-26-17-28-9-10-34(45-28)22-39-36(21-35(48-39)20-31-8-7-27(44-31)16-23(1)41-26)40-37-13-11-32(46-37)18-29-5-3-24(42-29)15-25-4-6-30(43-25)19-33-12-14-38(40)47-33/h1-22,41-42,47-48H/b23-16-,24-15-,25-15-,26-17-,27-16-,28-17-,29-18-,30-19-,31-20-,32-18-,33-19-,34-22-,35-20-,39-22-,40-37-,40-38-" RELATED InChI [ChEBI:] synonym: "InChIKey=FVWKJVIYUMMXQX-ITSBINMUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52212 [Term] id: CHEBI:52533 name: 5,10,15-trisubstituted porphyrin def: "A porphyrin compound substituted at three of the four methine groups of the porphyrin ring." [] synonym: "5,10,15-trisubstituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52546 name: 5,10,15-trihydroxyporphyrin def: "A 5,10,15-trisubstituted porphyrin that has formula C20H14N4O3." [] synonym: "5,10,15-trihydroxyporphine" RELATED [ChEBI:] synonym: "porphyrin-5,10,15-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-9,21,24-27H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=CJAFHDHFNAMRLY-DZSIWSQBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52533 [Term] id: CHEBI:52534 name: 5,15-disubstituted porphyrin def: "A porphyrin compound substituted on opposing methine groups of the porphyrin ring." [] synonym: "5,15-disubstituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52547 name: 5,15-dihydroxyporphyrin def: "A 5,15-disubstituted porphyrin that has formula C20H14N4O2." [] synonym: "5,15-dihydroxyporphine" RELATED [ChEBI:] synonym: "porphyrin-5,15-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14N4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c2ccc(cc3ccc([nH]3)c(O)c3ccc(cc4ccc1[nH]4)n3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N4O2/c25-19-15-5-1-11(21-15)9-12-2-6-17(22-12)20(26)18-8-4-14(24-18)10-13-3-7-16(19)23-13/h1-10,21,24-26H/b11-9-,12-9-,13-10-,14-10-,19-15+,19-16+,20-17+,20-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=HHNOFPUVHHXYNE-MCPZTIHVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52534 [Term] id: CHEBI:52535 name: dihydroporphyrin def: "A porphyrin compound containing a porphyrin ring with one double bond fewer than in porphyrin itself." [] synonym: "dihydroporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:33910 name: chlorins def: "Dihydroporphyrin compounds where saturated carbon atoms are located at the nonfused carbon atoms of one of the pyrrole rings." [] synonym: "chlorins" EXACT [JCBN:] is_a: CHEBI:52535 [Term] id: CHEBI:9437 name: temoporfin def: "A chlorin that has formula C44H32N4O4." [] synonym: "2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin" RELATED [Patent:] synonym: "Temoporfin" EXACT [KEGG COMPOUND:] synonym: "3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" RELATED [ChemIDplus:] synonym: "m-THPC" RELATED [Patent:] synonym: "meso-tetrahydroxyphenylchlorin" RELATED [ChemIDplus:] synonym: "Foscan" RELATED [KEGG COMPOUND:] synonym: "3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H32N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPFDBRUNKHDGX-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:569705 "ChEMBL COMPOUND" xref: KEGG COMPOUND:122341-38-2 "CAS Registry Number" xref: ChemIDplus:122341-38-2 "CAS Registry Number" xref: KEGG DRUG:D06066 "KEGG DRUG" xref: Patent:EP337601 "Patent" xref: Patent:US4992257 "Patent" xref: KEGG COMPOUND:C11730 "KEGG COMPOUND" is_a: CHEBI:33910 relationship: has_role CHEBI:47868 [Term] id: CHEBI:52536 name: formylporphyrin def: "A porphyrin compound substituted with one or more formyl groups." [] synonym: "formylporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52538 name: isoporphyrin def: "A compound which is a tautomer of porphyrin containing a saturated meso carbon atom." [] synonym: "isoporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52560 name: phlorin def: "An isoporphyrin that has formula C20H16N4." [] synonym: "5,22-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N4" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(\\C=C3\\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\\3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-11,21,23-24H,12H2/b13-9-,14-10-,17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=IQDRAVRWQIIASA-VZPOTTSCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26660-92-4 "CAS Registry Number" is_a: CHEBI:52538 [Term] id: CHEBI:52539 name: phenylporphyrin def: "A porphyrin compound substituted with one or more phenyl groups." [] synonym: "phenylporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52540 name: triporphyrin def: "A compound containing three porphyrin rings." [] synonym: "triporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:52563 name: 5,5':15',5''-terporphyrin def: "A triporphyrin that has formula C60H38N12." [] synonym: "20,10',20',10''-triporphyrin" RELATED [ChEBI:] synonym: "5,5':15',5''-terporphine" RELATED [ChEBI:] synonym: "5,5':15',5''-terporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H38N12" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H38N12/c1-5-37-27-41-9-17-49(65-41)57(50-18-10-42(66-50)28-38-6-2-34(62-38)25-33(1)61-37)59-53-21-13-45(69-53)31-47-15-23-55(71-47)60(56-24-16-48(72-56)32-46-14-22-54(59)70-46)58-51-19-11-43(67-51)29-39-7-3-35(63-39)26-36-4-8-40(64-36)30-44-12-20-52(58)68-44/h1-32,61,63,66,68-69,72H/b33-25-,34-25-,35-26-,36-26-,37-27-,38-28-,39-29-,40-30-,41-27-,42-28-,43-29-,44-30-,45-31-,46-32-,47-31-,48-32-,57-49+,57-50+,58-51+,58-52+,59-53+,59-54+,60-55+,60-56+" RELATED InChI [ChEBI:] synonym: "InChIKey=KFVJBQGBBZTRQL-FFRXQIMTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52540 [Term] id: CHEBI:52581 name: bacteriochlorins def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two diagonally opposite pyrrole rings." [] synonym: "bacteriochlorin" RELATED [ChEBI:] xref: MetaCyc:Bacteriochlorins "MetaCyc" is_a: CHEBI:26214 [Term] id: CHEBI:52582 name: isobacteriochlorins def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two adjacent pyrrole rings." [] synonym: "isobacteriochlorin" RELATED [ChEBI:] is_a: CHEBI:26214 [Term] id: CHEBI:18023 name: sirohydrochlorin alt_id: CHEBI:9167 alt_id: CHEBI:15090 alt_id: CHEBI:26691 def: "An isobacteriochlorin that has formula C42H46N4O16." [] synonym: "sirohydrochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "Sirohydrochlorin" EXACT [KEGG COMPOUND:] synonym: "C42H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C42H46N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIZRXMMFRBUML-AHGFGAHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05778 "KEGG COMPOUND" xref: KEGG COMPOUND:65207-12-7 "CAS Registry Number" xref: ChemIDplus:65207-12-7 "CAS Registry Number" is_a: CHEBI:52582 relationship: is_conjugate_acid_of CHEBI:58351 [Term] id: CHEBI:59559 name: mesoporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:44085 name: N-methylmesoporphyrin def: "A mesoporphyrin with an N-methyl substituent at the 22-position." [] synonym: "3,3'-(8,13-diethyl-3,7,12,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H40N4O4" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)n3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWHQWMCLCANDI-YIYRCNGCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12552112 "PubMed citation" xref: PDB:1NGW "PDB" xref: PDB:1N7M "PDB" is_a: CHEBI:59559 relationship: has_role CHEBI:53000 [Term] id: CHEBI:36321 name: porphyrinogens def: "Hexahydroporphyrins in which the nitrogen atoms and four meso positions are saturated." [] synonym: "porphyrinogens" EXACT IUPAC_NAME [IUPAC:] synonym: "calix[4]pyrroles" RELATED [ChEBI:] is_a: CHEBI:51389 is_a: CHEBI:26214 [Term] id: CHEBI:15435 name: protoporphyrinogen alt_id: CHEBI:14962 alt_id: CHEBI:26359 alt_id: CHEBI:26360 alt_id: CHEBI:8593 def: "A porphyrinogen that has formula C34H40N4O4." [] synonym: "7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid" RELATED [JCBN:] synonym: "Protoporphyrinogen IX" RELATED [KEGG COMPOUND:] synonym: "C34H40N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSGPDMIQQYNAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1201533 "Beilstein Registry Number" xref: ChemIDplus:7412-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C01079 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:57307 is_a: CHEBI:36321 [Term] id: CHEBI:51701 name: meso-octamethylporphyrinogen def: "A porphyrinogen that has formula C28H36N4." [] synonym: "5,5,10,10,15,15,20,20-octamethyl-5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-octamethylcalix[4]pyrrole" RELATED [ChEBI:] synonym: "C28H36N4" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XZCHDFOYWDLFEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2142403 "Gmelin Registry Number" xref: Beilstein:365398 "Beilstein Registry Number" is_a: CHEBI:36321 [Term] id: CHEBI:36311 name: corphinoid is_a: CHEBI:36309 [Term] id: CHEBI:26904 name: tetrahydrocorphin is_a: CHEBI:36311 is_a: CHEBI:25519 [Term] id: CHEBI:33909 name: metallotetrapyrrole synonym: "metallotetrapyrroles" RELATED [ChEBI:] synonym: "metal-tetrapyrrole" RELATED [ChEBI:] synonym: "metal-tetrapyrrole complex" RELATED [ChEBI:] is_a: CHEBI:36309 [Term] id: CHEBI:25519 name: nickel tetrapyrrole synonym: "nickel-tetrapyrroles" RELATED [ChEBI:] synonym: "nickel-tetrapyrrole coenzymes" RELATED [ChEBI:] is_a: CHEBI:33909 [Term] id: CHEBI:28265 name: coenzyme F430 alt_id: CHEBI:49592 alt_id: CHEBI:23352 alt_id: CHEBI:3808 def: "A nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis." [] synonym: "coenzyme F430" EXACT [UniProt:] synonym: "Factor F430" RELATED [ChemIDplus:] synonym: "F(430)" RELATED [ChemIDplus:] synonym: "cofactor F430" RELATED [ChEBI:] synonym: "{3,3',3''-[5-(2-amino-2-oxoethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,28,30-pentaazaheptacyclo[19.5.1.1(3,6).1(8,11).1(16,19).0(1,23).0(10,15)]triaconta-6(30),9,15,19,21(27)-pentaene-4,17,22-triyl-kappa(4)N(9),N(27),N(28),N(30)]tripropanoato}nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "cofactor F430" RELATED [ChEBI:] synonym: "FACTOR 430" RELATED [PDBeChem:] synonym: "Coenzyme F430" EXACT [KEGG COMPOUND:] synonym: "C42H51N6NiO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC3=N[C@@]([H])(C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(O)=O)C(\\C=C4\\[C@@H](CC(O)=O)[C@H](CCC(O)=O)\\C(N4[Ni])=C4C(=O)CC[C@@]([H])([C@@H]1CC(O)=O)C/4=N2)=N5)[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIZETLYBMWYQA-SXMZNAGASA-M" RELATED InChIKey [ChEBI:] xref: COMe:MOL000059 "COMe" xref: Wikipedia:Cofactor_F430 "Wikipedia" xref: Gmelin:20949 "Gmelin Registry Number" xref: ChemIDplus:73145-13-8 "CAS Registry Number" xref: Beilstein:9610411 "Beilstein Registry Number" xref: PDBeChem:F43 "PDBeChem" xref: KEGG COMPOUND:C05777 "KEGG COMPOUND" is_a: CHEBI:25519 relationship: has_role CHEBI:26348 relationship: is_conjugate_acid_of CHEBI:60540 [Term] id: CHEBI:38251 name: magnesium tetrapyrrole synonym: "magnesium tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:33909 is_a: CHEBI:33976 [Term] id: CHEBI:51229 name: magnesium phthalocyanine def: "A magnesium tetrapyrrole that has formula C32H16MgN8." [] synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-N(29),N(30),N(31),N(32))magnesium" RELATED [ChemIDplus:] synonym: "(phthalocyaninato(2-))magnesium" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-kappaN(29),kappaN(30),kappaN(31),kappaN(32))magnesium" RELATED [ChemIDplus:] synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H16MgN8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Mg]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIQREIWCURIAMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1661-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1661-03-6 "CAS Registry Number" xref: Gmelin:14787 "Gmelin Registry Number" xref: Beilstein:635045 "Beilstein Registry Number" is_a: CHEBI:38251 relationship: has_role CHEBI:51217 is_a: CHEBI:51585 [Term] id: CHEBI:51219 name: zinc tetrapyrrole synonym: "zinc tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:33909 is_a: CHEBI:36566 [Term] id: CHEBI:51218 name: zinc phthalocyanine def: "A zinc tetrapyrrole that has formula C32H16N8Zn." [] synonym: "ciaftalan zinc" RELATED INN [NIST Chemistry WebBook:] synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "ciaftalan zinc" RELATED INN [ChEBI:] synonym: "phthalocyanine zinc" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(phthalocyaninato(2-)-N(29),N(30),N(31),N(32))zinc" RELATED [ChemIDplus:] synonym: "ciaftalanum zincum" RELATED INN [ChEBI:] synonym: "ciaftalane zinc" RELATED INN [ChEBI:] synonym: "C32H16N8Zn" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Zn]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PODBBOVVOGJETB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:20368 "Gmelin Registry Number" xref: ChemIDplus:14320-04-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14320-04-8 "CAS Registry Number" xref: Beilstein:505531 "Beilstein Registry Number" is_a: CHEBI:51219 relationship: has_role CHEBI:51217 is_a: CHEBI:51585 [Term] id: CHEBI:51584 name: metallophthalocyanines is_a: CHEBI:51580 is_a: CHEBI:33909 [Term] id: CHEBI:51585 name: metallophthalocyanine synonym: "Metall-Phthalocyanin" RELATED [ChEBI:] synonym: "C32H16N8" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5*44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:] is_a: CHEBI:51584 [Term] id: CHEBI:38252 name: phorbines is_a: CHEBI:36309 [Term] id: CHEBI:38250 name: phorbine def: "A cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines." [] synonym: "phorbine" EXACT IUPAC_NAME [IUPAC:] synonym: "2(1),2(2),17,18-tetrahydrocyclopenta[at]porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h2-5,9-12,23,26H,1,6-8H2/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVPUXOTXTUDQH-OQMXFDLLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:14746237 "Reaxys Registry Number" is_a: CHEBI:38252 [Term] id: CHEBI:38253 name: pheofarnesin is_a: CHEBI:38252 [Term] id: CHEBI:8108 name: pheophytin synonym: "pheophytin" EXACT [JCBN:] synonym: "pheophytins" RELATED [ChEBI:] synonym: "Pheophytins" RELATED [KEGG COMPOUND:] synonym: "Phaeophytin" RELATED [ChEBI:] synonym: "C56H76N4O6" RELATED FORMULA [KEGG COMPOUND:] xref: COMe:MOL000092 "COMe" xref: KEGG COMPOUND:C05797 "KEGG COMPOUND" is_a: CHEBI:38252 [Term] id: CHEBI:44898 name: pheophytin a alt_id: CHEBI:38255 alt_id: CHEBI:44895 def: "A pheophytin that has formula C55H74N4O5." [] synonym: "methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "phaeophytin a" RELATED [COMe:] synonym: "Phaeophytin-a" RELATED [ChEBI:] synonym: "pheophytin a" EXACT [JCBN:] synonym: "PHEOPHYTIN A" EXACT [PDBeChem:] synonym: "C55H74N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIKWXUXPNUNDV-RCBXBCQGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1208782 "Beilstein Registry Number" xref: ChemIDplus:603-17-8 "CAS Registry Number" xref: Gmelin:665838 "Gmelin Registry Number" xref: COMe:MOL000163 "COMe" xref: Beilstein:6889741 "Beilstein Registry Number" xref: Gmelin:414770 "Gmelin Registry Number" xref: Beilstein:79531 "Beilstein Registry Number" xref: PDBeChem:PHO "PDBeChem" is_a: CHEBI:8108 [Term] id: CHEBI:38256 name: pheophytin b def: "A pheophytin that has formula C55H72N4O6." [] synonym: "pheophytin b" EXACT [JCBN:] synonym: "Phaeophytin b" RELATED [ChEBI:] synonym: "Phaeophytin-b" RELATED [ChEBI:] synonym: "methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "C55H72N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQGOYEJYAYJFTL-LCEKIETQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:77985 "Beilstein Registry Number" xref: ChemIDplus:3147-18-0 "CAS Registry Number" xref: Beilstein:8032186 "Beilstein Registry Number" xref: Gmelin:635740 "Gmelin Registry Number" is_a: CHEBI:8108 [Term] id: CHEBI:38254 name: pheophorbide synonym: "pheophorbides" RELATED [ChEBI:] synonym: "pheophorbide" EXACT [JCBN:] synonym: "Phaeophorbid" RELATED [ChEBI:] is_a: CHEBI:38252 [Term] id: CHEBI:38257 name: pheophorbide a def: "A pheophorbide that has formula C35H36N4O5." [] synonym: "Phaeophorbid a" RELATED [ChEBI:] synonym: "pheophorbide a" EXACT [JCBN:] synonym: "(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "Phaeophorbid-a" RELATED [ChEBI:] synonym: "C35H36N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSFSLUUZQIAOOX-QEWKCGBTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:75385 "Beilstein Registry Number" xref: ChemIDplus:15664-29-6 "CAS Registry Number" xref: ChEMBL:546659 "ChEMBL COMPOUND" xref: Beilstein:1208052 "Beilstein Registry Number" is_a: CHEBI:38254 relationship: is_conjugate_acid_of CHEBI:58687 [Term] id: CHEBI:38258 name: pheophorbide b def: "A pheophorbide that has formula C35H34N4O6." [] synonym: "Phaeophorbid-b" RELATED [ChEBI:] synonym: "3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid" RELATED [ChemIDplus:] synonym: "pheophorbide b" EXACT [JCBN:] synonym: "(2(2)R,17S,18S)-7-ethyl-8-formyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,13,17-trimethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phaeophorbid b" RELATED [ChEBI:] synonym: "C35H34N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PROPHBCDMQAJMH-HSJXTSEBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:75945 "Beilstein Registry Number" xref: Beilstein:1208232 "Beilstein Registry Number" xref: ChemIDplus:20239-99-0 "CAS Registry Number" is_a: CHEBI:38254 [Term] id: CHEBI:48398 name: pyropheophorbide a def: "A pheophorbide that has formula C33H34N4O3." [] synonym: "(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "C33H34N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEGUQQKIFBYXLG-CDIXLCFRSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1936667 "Gmelin Registry Number" xref: ChemIDplus:24533-72-0 "CAS Registry Number" xref: Beilstein:73087 "Beilstein Registry Number" xref: ChEMBL:584153 "ChEMBL COMPOUND" is_a: CHEBI:38254 relationship: is_conjugate_acid_of CHEBI:58742 [Term] id: CHEBI:48399 name: 13(2)-carboxypyropheophorbide a def: "A pheophorbide that has formula C34H34N4O5." [] synonym: "(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid" RELATED [IUPAC:] synonym: "C34H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSGTVFFMFUJNOZ-NFFVJZDFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10051785 "Beilstein Registry Number" is_a: CHEBI:38254 relationship: is_conjugate_acid_of CHEBI:58743 [Term] id: CHEBI:51580 name: phthalocyanines def: "Compounds containing a phthalocyanine skeleton." [] synonym: "ftalocianinas" RELATED [ChEBI:] synonym: "Phthalocyanine" RELATED [ChEBI:] synonym: "Phthalozyanine" RELATED [ChEBI:] is_a: CHEBI:36309 [Term] id: CHEBI:60411 name: bacteriopheophytin def: "A cyclic tetrapyrrole comprising any bacteriochlorophyll molecule with two hydrogen atoms replacing the magnesium centre." [] synonym: "BPh" RELATED [SUBMITTER:] synonym: "bacteriopheophytins" RELATED [ChEBI:] is_a: CHEBI:36309 [Term] id: CHEBI:41213 name: bacteriopheophytin a def: "A bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre." [] synonym: "Bacteriopheophytin" RELATED [ChemIDplus:] synonym: "bacteriopheophytin a" EXACT [UniProt:] synonym: "methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H76N4O6" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWOZSBGNAHVCKG-SZQBJALDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17453-58-6 "CAS Registry Number" xref: Beilstein:77984 "Beilstein Registry Number" xref: Gmelin:1482484 "Gmelin Registry Number" is_a: CHEBI:60411 [Term] id: CHEBI:61120 name: nucleobase-containing molecular entity def: "Any compound that has a nucleobase as a part." [] synonym: "nucleobase-containing compound" RELATED [SUBMITTER:] synonym: "nucleobase-containing compounds" RELATED [ChEBI:] synonym: "nucleobase-containing molecular entities" RELATED [ChEBI:] is_a: CHEBI:51143 relationship: has_functional_parent CHEBI:18282 is_a: CHEBI:33833 [Term] id: CHEBI:37409 name: crown compound def: "A macrocyclic polydentate compound, usually uncharged, in which three or more coordinating ring atoms are or may become suitably close for easy formation of chelate complexes with metal ions or other cationic species." [] synonym: "coronands" RELATED [IUPAC:] synonym: "couronne" RELATED [IUPAC:] synonym: "crown" EXACT IUPAC_NAME [IUPAC:] synonym: "corona" RELATED [IUPAC:] synonym: "coronand" RELATED [IUPAC:] synonym: "crown compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24532 [Term] id: CHEBI:37408 name: crown ether def: "Crown compounds containing only oxygen as coordinating atom." [] synonym: "crown ethers" RELATED [ChEBI:] synonym: "crown ether" EXACT IUPAC_NAME [IUPAC:] synonym: "crown ethers" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 is_a: CHEBI:37409 [Term] id: CHEBI:358732 name: dibenzo-18-crown-6 alt_id: CHEBI:34685 def: "A crown ether that has formula C20H24O6." [] synonym: "dibenzo-18-crown-6-ether" RELATED [ChemIDplus:] synonym: "2,3:11,12-dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane" RELATED [ChemIDplus:] synonym: "6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine" RELATED [IUPAC:] synonym: "dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibenzo-18-crown-6" EXACT [KEGG COMPOUND:] synonym: "C20H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1COc2ccccc2OCCOCCOc2ccccc2OCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSSSPARMOAYJTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:6220152 "PubMed citation" xref: ChEMBL:17300184 "PubMed citation" xref: NIST Chemistry WebBook:14187-32-7 "CAS Registry Number" xref: KEGG COMPOUND:14187-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C14289 "KEGG COMPOUND" xref: ChemIDplus:14187-32-7 "CAS Registry Number" xref: ChemIDplus:1162153 "Beilstein Registry Number" xref: Gmelin:32482 "Gmelin Registry Number" is_a: CHEBI:37408 [Term] id: CHEBI:37444 name: benzo-15-crown-5 def: "A crown ether that has formula C14H20O5." [] synonym: "benzo[6]1,4,7,10,13-pentaoxacyclopentadecane" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyl 15-crown-5" RELATED [ChemIDplus:] synonym: "benzo-15-crown-5" EXACT [IUPAC:] synonym: "monobenzo-15-crown-5" RELATED [NIST Chemistry WebBook:] synonym: "C14H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOc2ccccc2OCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEPSTUXZLEUCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1624106 "Beilstein Registry Number" xref: NIST Chemistry WebBook:14098-44-3 "CAS Registry Number" xref: ChemIDplus:14098-44-3 "CAS Registry Number" xref: Gmelin:5454 "Gmelin Registry Number" xref: ChEMBL:359204 "ChEMBL COMPOUND" is_a: CHEBI:37408 [Term] id: CHEBI:37411 name: crown amine def: "Crown compounds containing only nitrogen as coordinating atom." [] synonym: "crown amines" RELATED [ChEBI:] synonym: "polyamine coronands" RELATED [ChEBI:] synonym: "polyamine coronand" RELATED [ChEBI:] is_a: CHEBI:37409 is_a: CHEBI:38101 [Term] id: CHEBI:37437 name: crown thioether def: "Crown compounds containing only sulfur as coordinating atom." [] synonym: "sulfur coronands" RELATED [ChEBI:] synonym: "crown thioethers" RELATED [ChEBI:] synonym: "sulfur coronand" RELATED [ChEBI:] synonym: "crown thioether" EXACT [ChEBI:] is_a: CHEBI:37409 is_a: CHEBI:38106 [Term] id: CHEBI:37443 name: 1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane def: "A crown compound that has formula C12H28O2P4." [] synonym: "[18]aneP4O2" RELATED [IUPAC:] synonym: "1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H28O2P4" RELATED FORMULA [ChEBI:] synonym: "C1CPCCPCCOCCPCCPCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSMLXALYQIRSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37409 [Term] id: CHEBI:38166 name: organic heteropolycyclic compound alt_id: CHEBI:38075 alt_id: CHEBI:25429 synonym: "organic heteropolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:33671 [Term] id: CHEBI:46836 name: oxacyclopentaindacene synonym: "oxacyclopentaindacenes" RELATED [ChEBI:] is_a: CHEBI:38166 is_a: CHEBI:38104 [Term] id: CHEBI:51914 name: organic heterohexacyclic compound synonym: "organic heterohexacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:51913 name: Goe 6976 def: "An organic heterohexacyclic compound that has formula C24H18N4O." [] synonym: "12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrolo[3,4-c]carbazole" RELATED [ChEBI:] synonym: "Go 6976" RELATED [ChEBI:] synonym: "3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "GO6976" RELATED [ChEBI:] synonym: "Go-6976" RELATED [ChemIDplus:] synonym: "C24H18N4O" RELATED FORMULA [ChemIDplus:] synonym: "Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWVYILCFSYNJHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136194-77-9 "CAS Registry Number" xref: ChEMBL:192744 "ChEMBL COMPOUND" xref: Beilstein:8588138 "Beilstein Registry Number" is_a: CHEBI:51914 relationship: has_role CHEBI:37700 is_a: CHEBI:51915 [Term] id: CHEBI:330772 name: dichloroarcyriaflavin A def: "An indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring." [] synonym: "dichloroarcyriaflavin A" EXACT [UniProt:] synonym: "C20H9Cl2N3O2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGCSNRKSJLVANE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4587289 "Beilstein Registry Number" is_a: CHEBI:36683 is_a: CHEBI:51915 is_a: CHEBI:51914 [Term] id: CHEBI:135511 name: rebeccamycin def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." [] synonym: "1,11-dichloro-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H21Cl2N3O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEHOIJJIZXRMAN-QZQSLCQPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4732638 "Beilstein Registry Number" xref: ChemIDplus:93908-02-2 "CAS Registry Number" is_a: CHEBI:21731 is_a: CHEBI:51915 is_a: CHEBI:36683 is_a: CHEBI:51914 [Term] id: CHEBI:595389 name: 4'-demethylrebeccamycin alt_id: CHEBI:611801 def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." [] synonym: "4'-demethylrebeccamycin" EXACT [UniProt:] synonym: "1,11-dichloro-12-(beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H19Cl2N3O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNPBOGAWNUIKAO-RJZBGXQMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9461416 "Beilstein Registry Number" is_a: CHEBI:36683 is_a: CHEBI:51915 is_a: CHEBI:21731 is_a: CHEBI:51914 [Term] id: CHEBI:51915 name: indolocarbazole def: "Compounds based upon an indolo[2,3-a]carbazole skeleton." [] synonym: "indolocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:51916 name: indolo[2,3-a]carbazole is_a: CHEBI:51915 [Term] id: CHEBI:15738 name: staurosporine alt_id: CHEBI:9252 alt_id: CHEBI:45788 alt_id: CHEBI:15106 def: "An indolocarbazole alkaloid that has formula C28H26N4O3." [] synonym: "(+)-Staurosporine" RELATED [ChemIDplus:] synonym: "Staurosporin" RELATED [ChemIDplus:] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Staurosporine" EXACT [KEGG COMPOUND:] synonym: "C28H26N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKSZLNNOFSGOKW-FYTWVXJKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB02010 "DrugBank" xref: ChemIDplus:62996-74-1 "CAS Registry Number" xref: ChEMBL:473381 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02079 "KEGG COMPOUND" xref: KEGG COMPOUND:62996-74-1 "CAS Registry Number" is_a: CHEBI:37697 relationship: has_role CHEBI:37700 is_a: CHEBI:38165 is_a: CHEBI:51915 relationship: is_conjugate_base_of CHEBI:57491 [Term] id: CHEBI:15692 name: 3'-demethylstaurosporine alt_id: CHEBI:11677 alt_id: CHEBI:1337 def: "An indolocarbazole alkaloid that has formula C27H24N4O3." [] synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Demethylstaurosporine" EXACT [KEGG COMPOUND:] synonym: "C27H24N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFYYWLWHOINTHH-FCHZLITKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15738 relationship: is_conjugate_base_of CHEBI:57473 is_a: CHEBI:37697 [Term] id: CHEBI:52157 name: organic heteroheptacyclic compound is_a: CHEBI:38166 [Term] id: CHEBI:51247 name: texas red def: "An organic heteroheptacyclic compound that has formula C31H29ClN2O6S2." [] synonym: "sulforhodamine 101 sulfonyl chloride" RELATED [ChEBI:] synonym: "5-(chlorosulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulforhodamine 101 acid chloride" RELATED [ChEBI:] synonym: "C31H29ClN2O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPLHNVLQVRSVEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8667894 "Beilstein Registry Number" is_a: CHEBI:52157 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51638 name: 5-carboxy-X-rhodamine def: "An X-rhodamine compound having a carboxy substituent at the 5-position." [] synonym: "5-carboxy-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H30N2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=UNGMOMJDNDFGJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:52157 relationship: has_parent_hydride CHEBI:52655 [Term] id: CHEBI:52159 name: N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide) def: "An organic heteroheptacyclic compound that has formula C42H30N2O4." [] synonym: "2,9-bis(2,4,6-trimethylphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H30N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H30N2O4/c1-19-15-21(3)37(22(4)16-19)43-39(45)29-11-7-25-27-9-13-31-36-32(42(48)44(41(31)47)38-23(5)17-20(2)18-24(38)6)14-10-28(34(27)36)26-8-12-30(40(43)46)35(29)33(25)26/h7-18H,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XJCJXSPIEIOVOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5206754 "Beilstein Registry Number" is_a: CHEBI:52157 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52274 name: sulforhodamine 101 def: "An organic heteroheptacyclic compound that has formula C31H30N2O7S2." [] synonym: "4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)-3-sulfobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H30N2O7S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=COIVODZMVVUETJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60311-02-6 "CAS Registry Number" is_a: CHEBI:52157 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52292 name: texas red-X def: "An organic heteroheptacyclic compound that has formula C37H41N3O8S2." [] synonym: "TR-X" RELATED [ChEBI:] synonym: "DY-590" RELATED [ChEBI:] synonym: "5-{[(5-carboxypentyl)amino]sulfonyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H41N3O8S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=QOFZZTBWWJNFCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52314 name: rhodamine 101 def: "An iminium betaine that has formula C32H30N2O3." [] synonym: "2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhodamine 640" RELATED [ChEBI:] synonym: "C32H30N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUSLHCJRTRQOSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64339-18-0 "CAS Registry Number" xref: Beilstein:5680006 "Beilstein Registry Number" is_a: CHEBI:35285 is_a: CHEBI:52157 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52655 name: 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium def: "An organic heteroheptacyclic compound consisting of a xanthene ring system fused with two octahydro-2H-quinolizine units." [] synonym: "2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H27N2O" RELATED FORMULA [ChEBI:] synonym: "C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27N2O/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20/h13-15H,1-12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWPUUAZMOBDYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 [Term] id: CHEBI:52004 name: Cy3B dye NHS ester def: "A fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system." [] synonym: "14-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cy3B dye N-hydroxysuccinimidyl ester" RELATED [ChEBI:] synonym: "2-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-14-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H38N3O8S" RELATED FORMULA [ChEBI:] synonym: "C35H35N3O8S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLHHGVSUNRYQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10509552 "Beilstein Registry Number" is_a: CHEBI:35285 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 is_a: CHEBI:37960 [Term] id: CHEBI:64551 name: fumiquinazoline C def: "A fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A." [] synonym: "(1S,2'S,3S,5R,9a'S)-1,2'-dimethyl-1',9a'-dihydro-4H-spiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21N5O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POEYRUBMWIOMTB-LTQSKDJASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22319557 "PubMed citation" xref: CiteXplore:12530882 "PubMed citation" xref: Reaxys:9096080 "Reaxys Registry Number" xref: CiteXplore:21899262 "PubMed citation" is_a: CHEBI:64545 is_a: CHEBI:64547 is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:52157 [Term] id: CHEBI:52753 name: perylenediimide def: "The 3,4,9,10-tetracarboxylic diimide derivative of perylene." [] synonym: "Perylene-3,4:9,10-tetracarboxydiimide" RELATED [ChemIDplus:] synonym: "isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,9,10-Perylenetetracarboxylic acid diimide" RELATED [ChemIDplus:] synonym: "Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone" RELATED [ChemIDplus:] synonym: "Perylimid" RELATED [ChemIDplus:] synonym: "C24H10N2O4" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOLVZJFMDVPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:358462 "Beilstein Registry Number" xref: ChemIDplus:81-33-4 "CAS Registry Number" is_a: CHEBI:38166 relationship: has_role CHEBI:51217 is_a: CHEBI:35356 [Term] id: CHEBI:53294 name: heteroacene def: "An acene composed of heteroatom-substituted aromatic groups." [] synonym: "heteroacenes" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:53329 name: anthra[2,3-b]benzo[d]thiophene def: "A heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement." [] synonym: "anthra[2,3-b]benzo[d]thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthra[2,3-b]benzo[d]thiophene" EXACT [NIST Chemistry WebBook:] synonym: "ABT" RELATED [SUBMITTER:] synonym: "C20H12S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SARKSIVGGPWEIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:19241 "Beilstein Registry Number" is_a: CHEBI:53294 [Term] id: CHEBI:59535 name: pyrimidoquinolines def: "A class of aromatic heterocyclic compounds each of which contains a quinoline ring ortho fused to a pyrimidine ring." [] synonym: "pyrimidoquinoline" RELATED [ChEBI:] is_a: CHEBI:38166 is_a: CHEBI:38101 [Term] id: CHEBI:43034 name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin alt_id: CHEBI:49604 alt_id: CHEBI:37430 alt_id: CHEBI:43031 def: "Riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively." [] synonym: "FO" RELATED [ChEBI:] synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" RELATED [PDBeChem:] synonym: "8-HDF" RELATED [ChEBI:] synonym: "8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione" RELATED [IUPAC:] synonym: "8-hydroxy-5-deazaflavin" RELATED [ChemIDplus:] synonym: "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" RELATED [PDBeChem:] synonym: "C16H17N3O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUEILLWDYUBWCM-XQQFMLRXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11948155 "PubMed citation" xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: PDBeChem:FO1 "PDBeChem" xref: ChemIDplus:37333-48-5 "CAS Registry Number" xref: Beilstein:4580764 "Beilstein Registry Number" xref: PDBeChem:HDF "PDBeChem" relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:59535 relationship: is_conjugate_acid_of CHEBI:59904 relationship: has_role CHEBI:26348 [Term] id: CHEBI:64545 name: fumiquinazoline def: "A group of indole alkaloids biosynthesised using L-tryptophan, L-alanine and anthranilic acid building blocks." [] synonym: "fumiquinazolines" RELATED [ChEBI:] xref: CiteXplore:10757098 "PubMed citation" xref: CiteXplore:10814050 "PubMed citation" is_a: CHEBI:38958 is_a: CHEBI:38166 is_a: CHEBI:38101 [Term] id: CHEBI:64546 name: fumiquinazoline A def: "A fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group." [] synonym: "(1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23N5O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQCCKFZJNINST-VCPZKGNQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20804163 "PubMed citation" xref: CiteXplore:12530882 "PubMed citation" xref: Reaxys:5387014 "Reaxys Registry Number" xref: CiteXplore:10757098 "PubMed citation" xref: CiteXplore:21899262 "PubMed citation" xref: CiteXplore:10814050 "PubMed citation" is_a: CHEBI:64545 is_a: CHEBI:64547 is_a: CHEBI:64548 [Term] id: CHEBI:26979 name: organic heterotricyclic compound synonym: "heterotricyclic compounds" RELATED [ChEBI:] synonym: "organic heterotricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:36688 is_a: CHEBI:38166 is_a: CHEBI:51959 [Term] id: CHEBI:38093 name: phenothiazines is_a: CHEBI:26979 [Term] id: CHEBI:43830 name: 3,7-bis(dimethylamino)phenothiazin-5-ium def: "A phenothiazine that has formula C16H18N3S." [] synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBTBFTRPCNLSDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:416765 "ChEMBL COMPOUND" xref: Beilstein:3594217 "Beilstein Registry Number" is_a: CHEBI:38093 [Term] id: CHEBI:38111 name: benzoindole synonym: "benzoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:25970 name: phenoxazine synonym: "phenoxazines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:17293 name: 2-aminophenoxazin-3-one alt_id: CHEBI:6038 alt_id: CHEBI:24910 alt_id: CHEBI:14474 def: "A phenoxazine that has formula C12H8N2O2." [] synonym: "2-amino-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isophenoxazine" RELATED [KEGG COMPOUND:] synonym: "C12H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cc2nc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJXPXHQENRCNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:348174 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02161 "KEGG COMPOUND" is_a: CHEBI:25970 [Term] id: CHEBI:25692 name: ommochrome is_a: CHEBI:25970 relationship: has_role CHEBI:26130 is_a: CHEBI:33659 [Term] id: CHEBI:25690 name: ommatin is_a: CHEBI:25692 [Term] id: CHEBI:25691 name: ommin is_a: CHEBI:25692 [Term] id: CHEBI:51602 name: resorufin def: "A phenoxazine that has formula C12H7NO3." [] synonym: "7-Hydroxyphenoxazin-3-one" RELATED [ChEBI:] synonym: "7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-3H-phenoxazin-3-one" RELATED [ChemIDplus:] synonym: "Resorufine" RELATED [ChemIDplus:] synonym: "C12H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2nc3ccc(=O)cc3oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSSLDCABUXLXKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:174850 "Beilstein Registry Number" xref: ChemIDplus:635-78-9 "CAS Registry Number" is_a: CHEBI:25970 [Term] id: CHEBI:51601 name: 2-dodecylresorufin def: "A phenoxazine that has formula C24H31NO3." [] synonym: "2-dodecyl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26)13-14-20(23)25-21/h13-17,26H,2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLSXSQLURFPHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25970 relationship: has_role CHEBI:51217 [Term] id: CHEBI:34480 name: 7-ethoxyresorufin def: "A phenoxazine that has formula C14H11NO3." [] synonym: "7-Ethoxyresorufin" EXACT [KEGG COMPOUND:] synonym: "7-Ethoxyphenoxazone" RELATED [KEGG COMPOUND:] synonym: "Ethoxyresorufin" RELATED [ChemIDplus:] synonym: "7-ethoxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Resorufin ethyl ether" RELATED [ChemIDplus:] synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc2nc3ccc(=O)cc3oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRCWUBLTFGOMDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13630 "KEGG COMPOUND" xref: ChemIDplus:5725-91-7 "CAS Registry Number" xref: Beilstein:225973 "Beilstein Registry Number" xref: ChEMBL:710445 "ChEMBL COMPOUND" is_a: CHEBI:25970 [Term] id: CHEBI:35502 name: oxazolobenzodiazepine synonym: "oxazolobenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:31426 name: cloxazolam is_a: CHEBI:35502 [Term] id: CHEBI:31842 name: mexazolam is_a: CHEBI:35502 [Term] id: CHEBI:35501 name: triazolobenzodiazepine synonym: "triazolobenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:2611 name: alprazolam def: "A triazolobenzodiazepine that has formula C17H13ClN4." [] synonym: "Xanax" RELATED [ChemIDplus:] synonym: "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "Alprazolam" EXACT [KEGG COMPOUND:] synonym: "C17H13ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06817 "KEGG COMPOUND" xref: NIST Chemistry WebBook:28981-97-7 "CAS Registry Number" xref: ChEMBL:127648 "ChEMBL COMPOUND" xref: KEGG DRUG:D00225 "KEGG DRUG" xref: KEGG COMPOUND:28981-97-7 "CAS Registry Number" xref: Wikipedia:Alprazolam "Wikipedia" xref: ChemIDplus:28981-97-7 "CAS Registry Number" is_a: CHEBI:35501 relationship: has_role CHEBI:35474 is_a: CHEBI:36683 [Term] id: CHEBI:9674 name: triazolam def: "A triazolobenzodiazepine that has formula C17H12Cl2N4." [] synonym: "Halcion" RELATED [ChemIDplus:] synonym: "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12Cl2N4" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOFWLTCLBGQGBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Triazolam "Wikipedia" xref: ChemIDplus:28911-01-5 "CAS Registry Number" xref: KEGG DRUG:D00387 "KEGG DRUG" xref: Beilstein:1226643 "Beilstein Registry Number" xref: ChEMBL:127419 "ChEMBL COMPOUND" is_a: CHEBI:35501 relationship: has_role CHEBI:35717 [Term] id: CHEBI:251412 name: adinazolam def: "A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position." [] synonym: "1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "adinazolam" RELATED INN [KEGG DRUG:] synonym: "adinazolamum" RELATED INN [DrugBank:] synonym: "C19H18ClN5" RELATED FORMULA [ChEBI:] synonym: "CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSLOMWRLALDCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:37115-32-5 "CAS Registry Number" xref: Patent:US4250094 "Patent" xref: Beilstein:577108 "Beilstein Registry Number" xref: ChemIDplus:37115-32-5 "CAS Registry Number" xref: DrugBank:DB00546 "DrugBank" xref: KEGG DRUG:37115-32-5 "CAS Registry Number" xref: Patent:GB1393256 "Patent" xref: Patent:DE2201210 "Patent" xref: KEGG DRUG:D02770 "KEGG DRUG" is_a: CHEBI:35501 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:35623 is_a: CHEBI:36809 [Term] id: CHEBI:38607 name: dibenzazecine synonym: "dibenzazecines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38776 name: imidazoquinoline synonym: "imidazoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:36706 name: resiquimod def: "An imidazoquinoline that has formula C17H22N4O2." [] synonym: "1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "R 848" RELATED [ChemIDplus:] synonym: "Resiquimod" EXACT [ChemIDplus:] synonym: "R-848" RELATED [ChemIDplus:] synonym: "C17H22N4O2" RELATED FORMULA [ChEBI:] synonym: "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=BXNMTOQRYBFHNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:144875-48-9 "CAS Registry Number" xref: Beilstein:9792901 "Beilstein Registry Number" xref: ChEMBL:440939 "ChEMBL COMPOUND" is_a: CHEBI:38776 [Term] id: CHEBI:36704 name: imiquimod def: "An imidazoquinoline that has formula C14H16N4." [] synonym: "R 837" RELATED [ChemIDplus:] synonym: "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline" RELATED [ChemIDplus:] synonym: "Imiquimod" EXACT [ChemIDplus:] synonym: "1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine" RELATED [IUPAC:] synonym: "C14H16N4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Cn1cnc2c(N)nc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7710060 "Beilstein Registry Number" xref: ChemIDplus:99011-02-6 "CAS Registry Number" xref: Wikipedia:Imiquimod "Wikipedia" xref: ChEMBL:350908 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 relationship: has_role CHEBI:36710 is_a: CHEBI:38776 [Term] id: CHEBI:38835 name: xanthenes is_a: CHEBI:26979 is_a: CHEBI:39203 [Term] id: CHEBI:37929 name: xanthene dye def: "A dye derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives)." [] synonym: "xanthene dyes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38835 relationship: has_role CHEBI:37958 [Term] id: CHEBI:5107 name: Fluo-3 def: "A xanthene dye that has formula C36H30Cl2N2O13." [] synonym: "N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine" RELATED [ChemIDplus:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluo-3" EXACT [KEGG COMPOUND:] synonym: "C36H30Cl2N2O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=OZLGRUXZXMRXGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10636569 "Beilstein Registry Number" xref: KEGG COMPOUND:C11369 "KEGG COMPOUND" xref: KEGG COMPOUND:123632-39-3 "CAS Registry Number" xref: ChemIDplus:123632-39-3 "CAS Registry Number" xref: ChEMBL:555239 "ChEMBL COMPOUND" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51103 name: Fluo-4 def: "A xanthene dye that has formula C36H30F2N2O13." [] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H30F2N2O13" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=OUVXYXNWSVIOSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51104 name: Fluo-5F def: "A xanthene dye that has formula C35H27F3N2O13." [] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-fluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H27F3N2O13" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=PITMCSLKSXHPOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51105 name: Fluo-5N def: "A xanthene dye that has formula C35H27F2N3O15." [] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-nitrophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H27F2N3O15" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCRUBKUVOJCOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51106 name: Fluo-4FF def: "A xanthene dye that has formula C35H26F4N2O13." [] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-3,4-difluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H26F4N2O13" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H26F4N2O13/c36-19-2-4-23(41(14-31(48)49)15-32(50)51)35(34(19)39)53-6-5-52-28-7-16(1-3-22(28)40(12-29(44)45)13-30(46)47)33-17-8-20(37)24(42)10-26(17)54-27-11-25(43)21(38)9-18(27)33/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)" RELATED InChI [ChEBI:] synonym: "InChIKey=RWUGLXXRIOWFGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52006 name: DAF-FM dye def: "A xanthene dye that has formula C21H14F2N2O5." [] synonym: "4-amino-5-methylamino-2-difluorofluorescein,Spiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one" RELATED [ChEBI:] synonym: "4-amino-5-methylamino- 2',7'-difluorescein" RELATED [ChEBI:] synonym: "2-amino-6-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14F2N2O5" RELATED FORMULA [ChEBI:] synonym: "CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=BJTLSPOVXMBXRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52107 name: fluorescein bis-arsenide def: "A xanthene dye that has formula C24H18As2O5S4." [] synonym: "2-(4,5-di-1,3,2-dithiarsolan-2-yl-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lumio Green" RELATED [ChEBI:] synonym: "Fluorescein arsenical helix binder" RELATED [ChEBI:] synonym: "FlAsH" RELATED [ChEBI:] synonym: "C24H18As2O5S4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPRYVGBEBFLIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:552221 "ChEMBL COMPOUND" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52108 name: resorufin bis-arsenide def: "A xanthene dye that has formula C16H13As2NO3S4." [] synonym: "ReAsH-EDT2" RELATED [ChEBI:] synonym: "4,6-di-1,3,2-dithiarsolan-2-yl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Lumio Red" RELATED [ChEBI:] synonym: "C16H13As2NO3S4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNIBJWQHKWCMGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52282 name: tetramethylrhodamine def: "A xanthene dye that has formula C24H22N2O3." [] synonym: "TAMRA" RELATED [ChEBI:] synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABZLKHKQJHEPAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1440745 "Beilstein Registry Number" is_a: CHEBI:37929 [Term] id: CHEBI:52300 name: CHOxAsH-bis(1,2-ethanedithiol) def: "A xanthene dye that has formula C17H12As2Cl2O4S4." [] synonym: "2,7-dichloro-4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "CHOxAsH-EDT2" RELATED [ChEBI:] synonym: "C17H12As2Cl2O4S4" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12As2Cl2O4S4/c20-9-5-7-13(22)8-6-10(21)15(24)12(19-28-3-4-29-19)17(8)25-16(7)11(14(9)23)18-26-1-2-27-18/h5-6,23-24H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPIZYPODSGJEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52301 name: HOxAsH-bis(1,2-ethanedithiol) def: "A xanthene dye that has formula C17H14As2O4S4." [] synonym: "HOxAsH-EDT2" RELATED [ChEBI:] synonym: "4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14As2O4S4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14As2O4S4/c20-11-3-1-9-15(22)10-2-4-12(21)14(19-26-7-8-27-19)17(10)23-16(9)13(11)18-24-5-6-25-18/h1-4,20-21H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMVJBEHVAKJRPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52306 name: 2',7'-difluorofluorescein def: "A xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'." [] synonym: "2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oregon Green 488" RELATED [ChEBI:] synonym: "C20H10F2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10F2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=VGIRNWJSIRVFRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22144328 "PubMed citation" xref: Beilstein:7832504 "Beilstein Registry Number" xref: Patent:EP1650200 "Patent" xref: CiteXplore:21218450 "PubMed citation" xref: Reaxys:7832504 "Reaxys Registry Number" xref: CiteXplore:21867672 "PubMed citation" xref: CiteXplore:19125375 "PubMed citation" xref: CiteXplore:20232888 "PubMed citation" xref: CiteXplore:20445155 "PubMed citation" xref: CiteXplore:20103086 "PubMed citation" xref: CiteXplore:22063005 "PubMed citation" xref: CiteXplore:21872566 "PubMed citation" xref: Patent:WO2007144077 "Patent" xref: CiteXplore:22134770 "PubMed citation" xref: CiteXplore:21182279 "PubMed citation" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52307 name: OG-514 dye def: "A xanthene dye that has formula C22H9F5O7S." [] synonym: "Oregon Green 514" RELATED [ChEBI:] synonym: "OG 514" RELATED [ChEBI:] synonym: "4-[(carboxymethyl)sulfanyl]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3,5,6-trifluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H9F5O7S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CSc1c(F)c(F)c(C(O)=O)c(c1F)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=AWZJFZMWSUBJAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7674699 "Beilstein Registry Number" xref: ChEMBL:265715 "ChEMBL COMPOUND" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52308 name: 2',7'-difluorofluorescein DHPE def: "A xanthene dye that has formula C58H82F2NO14P." [] synonym: "2',7'-difluorofluorescein 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[9-(hexadecanoyloxy)-6-hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6-phosphaheptacosan-1-oyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oregon Green 488 DHPE" RELATED [ChEBI:] synonym: "C58H82F2NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWQZJXQZJULNOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52696 name: calcium orange def: "A xanthene dye-based thiourea conjugate." [] synonym: "5-({[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]carbamothioyl}amino)-2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H62N6O21S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2,61,74,75,87)" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUGYJRMGWBCPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52736 name: FluorX is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:42492 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52737 name: FluorX 5-isomer def: "The 5-isomer of FluorX." [] synonym: "5-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H23NO8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=HAKKVJHTMKXGOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52736 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52739 name: FluorX 6-isomer def: "The 6-isomer of FluorX." [] synonym: "4-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H23NO8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)21-12-15(5-8-18(21)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)" RELATED InChI [ChEBI:] synonym: "InChIKey=WSKBRFDZDFZNSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52736 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52764 name: rhodamine green def: "A xanthene dye of absorption wavelength 497 nm and emission wavelength 523 nm." [] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52765 name: rhodamine green 5-isomer def: "The 5-isomer of rhodamine green." [] synonym: "6-amino-9-(2,4-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONTCUDVUGYVDSS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:52764 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52766 name: rhodamine green 6-isomer def: "The 6-isomer of rhodamine green." [] synonym: "6-amino-9-(2,5-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQEYEWAWPJNTTJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:52764 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52767 name: rhodamine red-X def: "A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm." [] synonym: "5-[(5-carboxypentyl)sulfamoyl]-2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H41N3O8S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=XLXOKMFKGASILN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9829276 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:42492 name: fluorescin alt_id: CHEBI:37916 alt_id: CHEBI:42524 alt_id: CHEBI:42488 def: "A xanthene that has formula C20H14O5." [] synonym: "2-(3,6-dihydroxyxanthen-9-yl)benzoic acid" RELATED [ChemIDplus:] synonym: "fluorescin" EXACT [ChemIDplus:] synonym: "2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=MURGITYSBWUQTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:518-44-5 "CAS Registry Number" xref: Beilstein:316067 "Beilstein Registry Number" xref: PDBeChem:FLU "PDBeChem" is_a: CHEBI:38835 [Term] id: CHEBI:51657 name: 5-carboxytetramethylrhodamine def: "A tetramethylrhodamine compound having a carboxy substituent at the 5-position" [] synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]-5-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-TAMRA" RELATED [ChEBI:] synonym: "C25H22N2O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=YMZMTOFQCVHHFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8290428 "Beilstein Registry Number" is_a: CHEBI:38835 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52664 name: Alexa Fluor 514 def: "A fluorescent dye of absorption wavelength 517 nm and emission wavelength 542 nm derived from a 3,6-diaminoxanthenium-4,5-disulfate." [] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52665 name: Alexa Fluor 514 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 514." [] synonym: "6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45)18-10-14(4-5-15(18)29(37)38)30(39)47-34-21(35)8-9-22(34)36/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=TWPRREWKQAKFJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52664 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52666 name: Alexa Fluor 514 meta-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 514." [] synonym: "6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=MDPLSWUTRXKBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52664 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52673 name: Alexa Fluor 555 def: "A fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate." [] synonym: "4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=IGAZHQIYONOHQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 [Term] id: CHEBI:36680 name: heteranthrene def: "Heterotricyclic compounds containing two benzene rings fused to a 1,4-diheterabenzene in which the heteroatoms are the same." [] synonym: "heteranthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "heteranthrenes" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:38919 name: dithioloquinoxaline synonym: "dithioloquinoxalines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:34620 name: quinomethionate def: "A quinoxaline acaricide that has formula C10H6N2OS2." [] synonym: "oxythioquinox" RELATED [ChemIDplus:] synonym: "Quinomethionate" EXACT [KEGG COMPOUND:] synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" RELATED [ChemIDplus:] synonym: "Chinomethionat" RELATED [KEGG COMPOUND:] synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" RELATED [KEGG COMPOUND:] synonym: "chinomethionate" RELATED [NIST Chemistry WebBook:] synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" RELATED [NIST Chemistry WebBook:] synonym: "C10H6N2OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2nc3sc(=O)sc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBQQHUGEACOBDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1119749 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2439-01-2 "CAS Registry Number" xref: Beilstein:526833 "Beilstein Registry Number" xref: KEGG COMPOUND:C14514 "KEGG COMPOUND" xref: ChemIDplus:2439-01-2 "CAS Registry Number" xref: KEGG COMPOUND:2439-01-2 "CAS Registry Number" is_a: CHEBI:38820 is_a: CHEBI:38819 is_a: CHEBI:38919 [Term] id: CHEBI:38822 name: thioquinox def: "A quinoxaline acaricide that has formula C9H4N2S3." [] synonym: "trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol" RELATED [ChemIDplus:] synonym: "2,3-quinoxalinedithiol cyclic-trithiocarbonate" RELATED [ChemIDplus:] synonym: "quinothionate" RELATED [ChemIDplus:] synonym: "thioquinox" EXACT [ChemIDplus:] synonym: "[1,3]dithiolo[4,5-b]quinoxaline-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4N2S3" RELATED FORMULA [ChEBI:] synonym: "S=c1sc2nc3ccccc3nc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILERPRJWJPJZDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93-75-4 "CAS Registry Number" xref: Beilstein:521713 "Beilstein Registry Number" is_a: CHEBI:38820 is_a: CHEBI:38819 is_a: CHEBI:38919 [Term] id: CHEBI:63491 name: [1,3]dithiolo[4,5-b]quinoxaline-2,2-diamine def: "A dithioloquinoxaline that is [1,3]dithiolo[4,5-b]quinoxaline in which both the hydrogens at position 2 are substituted by amino groups." [] synonym: "[1,3]dithiolo[4,5-b]quinoxaline-2,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N4S2" RELATED FORMULA [ChEBI:] synonym: "NC1(N)Sc2nc3ccccc3nc2S1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N4S2/c10-9(11)14-7-8(15-9)13-6-4-2-1-3-5(6)12-7/h1-4H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FANJYXWENGYAAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22043012 "PubMed citation" is_a: CHEBI:38919 [Term] id: CHEBI:38920 name: benzochromene synonym: "benzochromenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:64986 name: benzochromenone def: "A benzochromene in which the heterotricyclic ring system is substituted by an oxo group." [] synonym: "benzochromenones" RELATED [ChEBI:] is_a: CHEBI:38920 [Term] id: CHEBI:38921 name: pyridoquinoline synonym: "pyridoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38922 name: dibenzofurans is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:38319 name: usnic acid def: "A dibenzofuran that has formula C18H16O7." [] synonym: "usniacin" RELATED [ChemIDplus:] synonym: "usninic acid" RELATED [ChemIDplus:] synonym: "usnein" RELATED [ChemIDplus:] synonym: "Usninsaeure" RELATED [ChEBI:] synonym: "2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:96699 "Beilstein Registry Number" xref: ChemIDplus:125-46-2 "CAS Registry Number" xref: Beilstein:346490 "Beilstein Registry Number" xref: ChEMBL:486670 "ChEMBL COMPOUND" relationship: has_role CHEBI:35718 is_a: CHEBI:38922 [Term] id: CHEBI:122 name: (-)-usnic acid def: "The (-)-enantiomer of usnic acid." [] synonym: "(S)-Usnic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-usnate" RELATED [KEGG COMPOUND:] synonym: "(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Usnic acid" EXACT [KEGG COMPOUND:] synonym: "C18H16O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6159-66-6 "CAS Registry Number" xref: LIPID MAPS:LMPK13060002 "LIPID MAPS instance" xref: Beilstein:4719209 "Beilstein Registry Number" xref: ChemIDplus:6159-66-6 "CAS Registry Number" xref: Beilstein:96698 "Beilstein Registry Number" xref: ChEMBL:545481 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10101 "KEGG COMPOUND" is_a: CHEBI:38319 relationship: has_role CHEBI:38317 relationship: is_enantiomer_of CHEBI:38320 relationship: is_conjugate_acid_of CHEBI:57266 [Term] id: CHEBI:38320 name: (+)-usnic acid def: "An usnic acid that has formula C18H16O7." [] synonym: "(R)-usnic acid" RELATED [ChemIDplus:] synonym: "d-Usnic acid" RELATED [ChemIDplus:] synonym: "d-Usninic acid" RELATED [ChemIDplus:] synonym: "(9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-SFHVURJKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4272511 "Beilstein Registry Number" xref: ChEMBL:393021 "ChEMBL COMPOUND" xref: ChemIDplus:7562-61-0 "CAS Registry Number" xref: Beilstein:4765696 "Beilstein Registry Number" is_a: CHEBI:38319 relationship: is_enantiomer_of CHEBI:122 [Term] id: CHEBI:961 name: 2,8-dihydroxy-3,4,7-trimethoxydibenzofuran def: "A dibenzofuran that has formula C15H14O6." [] synonym: "3,4,7-trimethoxydibenzo[b,d]furan-2,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJOWQKLLDUNTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:167278-42-4 "CAS Registry Number" xref: KEGG COMPOUND:C08742 "KEGG COMPOUND" is_a: CHEBI:38922 [Term] id: CHEBI:34287 name: 2-hydroxydibenzofuran def: "A dibenzofuran that has formula C12H8O2." [] synonym: "dibenzo[b,d]furan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "Dibenzofuran-2-ol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxybiphenylene oxide" RELATED [ChemIDplus:] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2oc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGIDRHWWNZRUEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86-77-1 "CAS Registry Number" xref: KEGG COMPOUND:C14409 "KEGG COMPOUND" xref: KEGG COMPOUND:86-77-1 "CAS Registry Number" xref: Beilstein:142211 "Beilstein Registry Number" xref: ChEMBL:506571 "ChEMBL COMPOUND" is_a: CHEBI:38922 [Term] id: CHEBI:10439 name: beta-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:10328 name: alpha-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:2209 name: 6-methoxy-alpha-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:4829 name: eriobofuran is_a: CHEBI:38922 [Term] id: CHEBI:10222 name: alpha-cotonefuran is_a: CHEBI:38922 [Term] id: CHEBI:10361 name: beta-cotonefuran is_a: CHEBI:38922 [Term] id: CHEBI:38923 name: cyclobutadipyrimidine synonym: "cyclobutadipyrimidines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38924 name: dibenzothiepine synonym: "dibenzothiepines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:36798 name: dothiepin def: "A dibenzothiepine that has formula C19H21NS." [] synonym: "dothiepin" EXACT [ChemIDplus:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "dosulepin" RELATED [ChemIDplus:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1348850 "Beilstein Registry Number" xref: NIST Chemistry WebBook:113-53-1 "CAS Registry Number" xref: ChemIDplus:113-53-1 "CAS Registry Number" xref: Gmelin:2031643 "Gmelin Registry Number" is_a: CHEBI:36809 is_a: CHEBI:38924 [Term] id: CHEBI:36802 name: cis-dothiepin def: "A dothiepin that has formula C19H21NS." [] synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-BOPFTXTBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:276206 "ChEMBL COMPOUND" xref: Beilstein:1432130 "Beilstein Registry Number" is_a: CHEBI:36798 [Term] id: CHEBI:36803 name: trans-dothiepin def: "A dothiepin that has formula C19H21NS." [] synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" RELATED [ChEBI:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-GZTJUZNOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1016384 "ChEMBL COMPOUND" xref: Beilstein:3616619 "Beilstein Registry Number" is_a: CHEBI:36798 [Term] id: CHEBI:38925 name: benzopteridine synonym: "benzopteridines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:37324 name: 7,8-dimethylbenzo[g]pteridine-2,4-dione synonym: "7,8-dimethylbenzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 [Term] id: CHEBI:37323 name: 7,8-dimethylisoalloxazine def: "A 7,8-dimethylbenzo[g]pteridine-2,4-dione that has formula C12H10N4O2." [] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylisoalloxazine" RELATED [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:539579 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:17781 is_a: CHEBI:37324 relationship: has_functional_parent CHEBI:37327 [Term] id: CHEBI:30527 name: flavin alt_id: CHEBI:24042 alt_id: CHEBI:5073 def: "A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position." [] synonym: "flavins" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavin" EXACT [KEGG COMPOUND:] synonym: "C12H9N4O2R" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00176 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37323 is_a: CHEBI:38925 relationship: is_conjugate_acid_of CHEBI:60531 [Term] id: CHEBI:43661 name: lumiflavin alt_id: CHEBI:43656 alt_id: CHEBI:37275 def: "A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution." [] synonym: "LUMIFLAVIN" EXACT [PDBeChem:] synonym: "lumiflavine" RELATED [ChemIDplus:] synonym: "lumilactoflavin" RELATED [ChemIDplus:] synonym: "7,8,10-trimethylisoalloxazine" RELATED [NIST Chemistry WebBook:] synonym: "7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPDQZGKJTJRBGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LFN "PDBeChem" xref: NIST Chemistry WebBook:1088-56-8 "CAS Registry Number" xref: ChemIDplus:1088-56-8 "CAS Registry Number" xref: Gmelin:105343 "Gmelin Registry Number" xref: Beilstein:269756 "Beilstein Registry Number" is_a: CHEBI:30527 [Term] id: CHEBI:15031 name: dihydroriboflavins def: "A flavin obtained by formal addition of dihydrogen to the benzopteridine ring system of riboflavin." [] synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:30527 [Term] id: CHEBI:17607 name: 1,5-dihydroriboflavin alt_id: CHEBI:26527 def: "A 1,5-dihydroflavin that has formula C17H22N4O6." [] synonym: "Reduced riboflavin" RELATED [KEGG COMPOUND:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "reduced riboflavin" RELATED [UniProt:] synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGSVWAYHEWEQET-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01007 "KEGG COMPOUND" xref: Beilstein:1232017 "Beilstein Registry Number" is_a: CHEBI:15031 relationship: is_tautomer_of CHEBI:8798 is_a: CHEBI:62787 [Term] id: CHEBI:8798 name: 4a,5-dihydroriboflavin def: "Riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond." [] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione" RELATED [IUPAC:] synonym: "4a,5-dihydroriboflavine" RELATED [ChemIDplus:] synonym: "1-deoxy-1-{7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine" RELATED [ChemIDplus:] synonym: "C17H22N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKDOUCGQVLJIN-PIGZVRMJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101652-10-2 "CAS Registry Number" is_a: CHEBI:15031 relationship: is_tautomer_of CHEBI:17607 [Term] id: CHEBI:17015 name: riboflavin alt_id: CHEBI:529204 alt_id: CHEBI:27299 alt_id: CHEBI:45214 alt_id: CHEBI:15044 alt_id: CHEBI:8843 def: "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." [] synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST Chemistry WebBook:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [ChEBI:] synonym: "vitamin B2" RELATED [ChEBI:] synonym: "riboflavina" RELATED INN [ChemIDplus:] synonym: "riboflavinum" RELATED INN [ChemIDplus:] synonym: "riboflavin" RELATED INN [ChemIDplus:] synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus:] synonym: "riboflavine" RELATED INN [ChemIDplus:] synonym: "vitamin G" RELATED [DrugBank:] synonym: "E101" RELATED [ChEBI:] synonym: "riboflavin" EXACT [ChEMBL:] synonym: "RIBOFLAVINE" RELATED [PDBeChem:] synonym: "Lactoflavin" RELATED [KEGG COMPOUND:] synonym: "Riboflavin" EXACT [KEGG COMPOUND:] synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" RELATED [KEGG COMPOUND:] synonym: "Vitamin B2" RELATED [KEGG COMPOUND:] synonym: "C17H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:97831 "Beilstein Registry Number" xref: ChemIDplus:83-88-5 "CAS Registry Number" xref: Wikipedia:Riboflavin "Wikipedia" xref: KEGG DRUG:D00050 "KEGG DRUG" xref: DrugBank:DB00140 "DrugBank" xref: Patent:US2876169 "Patent" xref: Patent:US2807611 "Patent" xref: NIST Chemistry WebBook:83-88-5 "CAS Registry Number" xref: PDBeChem:RBF "PDBeChem" xref: KEGG COMPOUND:C00255 "KEGG COMPOUND" xref: KEGG COMPOUND:83-88-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:57986 relationship: has_role CHEBI:47868 is_a: CHEBI:30527 relationship: has_role CHEBI:27314 [Term] id: CHEBI:17781 name: lumichrome alt_id: CHEBI:25080 alt_id: CHEBI:43772 alt_id: CHEBI:6561 alt_id: CHEBI:14534 def: "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution." [] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "LUMICHROME" EXACT [PDBeChem:] synonym: "Lumichrome" EXACT [KEGG COMPOUND:] synonym: "7,8-Dimethylalloxazine" RELATED [KEGG COMPOUND:] synonym: "C12H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1086-80-2 "CAS Registry Number" xref: Beilstein:226631 "Beilstein Registry Number" xref: ChemIDplus:1086-80-2 "CAS Registry Number" xref: PDBeChem:LUM "PDBeChem" xref: KEGG COMPOUND:C01727 "KEGG COMPOUND" xref: KEGG COMPOUND:1086-80-2 "CAS Registry Number" relationship: is_tautomer_of CHEBI:37323 is_a: CHEBI:37324 relationship: has_functional_parent CHEBI:37325 [Term] id: CHEBI:37326 name: benzo[g]pteridine-2,4-dione synonym: "benzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 [Term] id: CHEBI:37325 name: alloxazine def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." [] synonym: "Alloxazin" RELATED [NIST Chemistry WebBook:] synonym: "alloxazine" EXACT [NIST Chemistry WebBook:] synonym: "benzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HAUGRYOERYOXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:490-59-5 "CAS Registry Number" xref: Beilstein:85819 "Beilstein Registry Number" xref: ChEMBL:208752 "ChEMBL COMPOUND" is_a: CHEBI:37326 relationship: is_tautomer_of CHEBI:37327 [Term] id: CHEBI:37327 name: isoalloxazine def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." [] synonym: "benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=HAUGRYOERYOXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:991206 "Beilstein Registry Number" is_a: CHEBI:37326 relationship: is_tautomer_of CHEBI:37325 [Term] id: CHEBI:62787 name: 1,5-dihydroflavin def: "Any benzo[g]pteridine-2,4-dione that is 5,10-dihydrobenzo[g]pteridine-2,4(1H,3H)-dione which is substituted by methyl groups at positions 7 and 8 and is also substituted at position 10." [] synonym: "reduced flavin" RELATED [ChEBI:] synonym: "1,5-dihydroflavins" RELATED [ChEBI:] synonym: "reduced flavins" RELATED [ChEBI:] synonym: "C12H11N4O2R" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N([*])c2cc1C" RELATED SMILES [ChEBI:] xref: CiteXplore:8396267 "PubMed citation" xref: CiteXplore:12186866 "PubMed citation" xref: CiteXplore:510300 "PubMed citation" xref: CiteXplore:4399012 "PubMed citation" xref: CiteXplore:4388470 "PubMed citation" xref: CiteXplore:10232931 "PubMed citation" is_a: CHEBI:37326 [Term] id: CHEBI:38926 name: dibenzooxepine synonym: "dibenzooxepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:4710 name: doxepin def: "A dibenzooxepine that has formula C19H21NO." [] synonym: "Doxepin" EXACT [KEGG COMPOUND:] synonym: "3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "C19H21NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODQWQRRAPPTVAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1151118 "ChEMBL COMPOUND" xref: ChemIDplus:1668-19-5 "CAS Registry Number" xref: KEGG COMPOUND:1668-19-5 "CAS Registry Number" xref: Beilstein:1348849 "Beilstein Registry Number" xref: KEGG COMPOUND:C06971 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1668-19-5 "CAS Registry Number" is_a: CHEBI:36809 is_a: CHEBI:38926 [Term] id: CHEBI:36691 name: cis-doxepin alt_id: CHEBI:36692 def: "A doxepin that has formula C19H21NO." [] synonym: "(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:270099 "ChEMBL COMPOUND" xref: Beilstein:4235023 "Beilstein Registry Number" xref: Beilstein:5056048 "Beilstein Registry Number" xref: Wikipedia:Doxepin "Wikipedia" is_a: CHEBI:4710 [Term] id: CHEBI:41778 name: CGP-3466 alt_id: CHEBI:35364 alt_id: CHEBI:41775 def: "A dibenzooxepine that has formula C19H17NO." [] synonym: "dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine" RELATED [ChEBI:] synonym: "N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE" RELATED [PDBeChem:] synonym: "C19H17NO" RELATED FORMULA [ChEBI:] synonym: "CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QLMMOGWZCFQAPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DB0 "PDBeChem" is_a: CHEBI:38926 [Term] id: CHEBI:39193 name: heptaazaphenalene synonym: "heptaazaphenalenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38051 name: cyameluric acid synonym: "Cyamelursaeure" RELATED [ChEBI:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:39193 [Term] id: CHEBI:38050 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)[nH]c(n1)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1502-46-1 "CAS Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38052 relationship: is_tautomer_of CHEBI:38054 [Term] id: CHEBI:38052 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)nc([nH]1)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:34555 "Beilstein Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38050 relationship: is_tautomer_of CHEBI:38054 [Term] id: CHEBI:38054 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2nc(O)nc3nc(O)nc(n1)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:542266 "Beilstein Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38050 relationship: is_tautomer_of CHEBI:38052 [Term] id: CHEBI:38055 name: melem def: "A heptaazaphenalene that has formula C6H6N10." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "cyamelurotriamide" RELATED [ChemIDplus:] synonym: "melem" EXACT [ChemIDplus:] synonym: "2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene" RELATED [NIST Chemistry WebBook:] synonym: "2,5,8-triamino-tri-s-triazine" RELATED [ChEBI:] synonym: "triamino-s-heptazine" RELATED [ChemIDplus:] synonym: "C6H6N10" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2nc(N)nc3nc(N)nc(n1)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSRVJVDFHZYRPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1502-47-2 "CAS Registry Number" xref: ChemIDplus:1502-47-2 "CAS Registry Number" xref: Beilstein:27284 "Beilstein Registry Number" xref: Gmelin:241276 "Gmelin Registry Number" is_a: CHEBI:39193 [Term] id: CHEBI:23684 name: dibenzothiophenes is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:23682 name: dibenzothiophene 5,5-dioxide is_a: CHEBI:23684 is_a: CHEBI:22063 [Term] id: CHEBI:23683 name: dibenzothiophene 5-oxide is_a: CHEBI:23684 is_a: CHEBI:22063 [Term] id: CHEBI:16941 name: cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene alt_id: CHEBI:23270 alt_id: CHEBI:12790 alt_id: CHEBI:10459 def: "A dibenzothiophene that has formula C12H10O2S." [] synonym: "rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene" EXACT [ChEBI:] synonym: "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene" EXACT [KEGG COMPOUND:] synonym: "C12H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOOXLVUNFHBSNL-UFBFGSQYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0133 "UM-BBD compID" xref: KEGG COMPOUND:C06721 "KEGG COMPOUND" is_a: CHEBI:23684 [Term] id: CHEBI:39200 name: benzoisoquinoline synonym: "benzoisoquinolines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:40071 name: 4-amino-1,8-naphthalimide alt_id: CHEBI:36675 alt_id: CHEBI:40064 def: "A benzoisoquinoline that has formula C12H8N2O2." [] synonym: "4-aminonaphthalimide" RELATED [ChemIDplus:] synonym: "6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminonaphthalene-1,8-dicarboximide" RELATED [ChemIDplus:] synonym: "4-amino-1,8-naphthalimide" EXACT [ChemIDplus:] synonym: "6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE" RELATED [PDBeChem:] synonym: "C12H8N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2C(=O)NC(=O)c3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=SSMIFVHARFVINF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:305525 "ChEMBL COMPOUND" xref: ChemIDplus:1742-95-6 "CAS Registry Number" xref: PDBeChem:4AN "PDBeChem" is_a: CHEBI:39200 is_a: CHEBI:35356 [Term] id: CHEBI:39201 name: phenazines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:11573 name: 2-(pentaprenyloxy)dihydrophenazine def: "A phenazine that has formula C37H50N2O." [] synonym: "2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yloxy]-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H50N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COc1ccc2Nc3ccccc3Nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHQFDMJGFZXLP-QVNVCYKHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39201 [Term] id: CHEBI:50375 name: dihydromethanophenazine alt_id: CHEBI:14157 alt_id: CHEBI:29574 def: "A phenazine that has formula C37H52N2O." [] synonym: "2-{[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydromethanophenazine" EXACT [KEGG COMPOUND:] synonym: "C37H52N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=LNCNNIYZOUNGMU-QAAQOENVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11904 "KEGG COMPOUND" is_a: CHEBI:39201 [Term] id: CHEBI:29118 name: methanophenazine alt_id: CHEBI:29628 alt_id: CHEBI:14589 alt_id: CHEBI:11460 def: "A phenazine that has formula C37H50N2O." [] synonym: "2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine" RELATED [KEGG COMPOUND:] synonym: "Methanophenazine" EXACT [KEGG COMPOUND:] synonym: "C37H50N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOc1ccc2nc3ccccc3nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=VRHMBACMYZITGD-QAAQOENVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8741237 "Beilstein Registry Number" xref: KEGG COMPOUND:C11903 "KEGG COMPOUND" is_a: CHEBI:39201 [Term] id: CHEBI:51070 name: Janus Green B cation def: "A phenazine that has formula C30H31N6." [] synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H31N6" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYOFQDFFFPHHNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9234599 "Beilstein Registry Number" is_a: CHEBI:39201 [Term] id: CHEBI:3749 name: clofazimine alt_id: CHEBI:355347 def: "3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients." [] synonym: "clofazimina" RELATED INN [ChemIDplus:] synonym: "3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin" RELATED [ChemIDplus:] synonym: "3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine" RELATED [ChemIDplus:] synonym: "N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "clofaziminum" RELATED INN [ChemIDplus:] synonym: "clofazimine" RELATED INN [ChemIDplus:] synonym: "N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine" RELATED [ChEMBL:] synonym: "(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine" RELATED [ChEMBL:] synonym: "C27H22Cl2N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDQPAMHFFCXSNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8168151 "Beilstein Registry Number" xref: KEGG COMPOUND:C06915 "KEGG COMPOUND" xref: KEGG DRUG:D00278 "KEGG DRUG" xref: Patent:US2948726 "Patent" xref: ChemIDplus:2030-63-9 "CAS Registry Number" xref: KEGG COMPOUND:2030-63-9 "CAS Registry Number" xref: ChEMBL:893291 "ChEMBL COMPOUND" xref: DrugBank:DB00845 "DrugBank" xref: ChEMBL:3279207 "PubMed citation" xref: ChEMBL:17210775 "PubMed citation" is_a: CHEBI:39201 relationship: has_role CHEBI:35816 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:37958 [Term] id: CHEBI:62216 name: 1-hydroxyphenazine def: "A phenazine carrying a hydroxy substituent at the 1-position." [] synonym: "1-hydroxyphenazine" EXACT [UniProt:] synonym: "hemipyocyanine" RELATED [ChemIDplus:] synonym: "pyoxanthose" RELATED [ChemIDplus:] synonym: "1-phenazinol" RELATED [ChemIDplus:] synonym: "phenazin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaalpha-hydroxyphenazine" RELATED [ChEBI:] synonym: "hemipyocyanin" RELATED [ChemIDplus:] synonym: "C12H8N2O" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SVRNCBGWUMMBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10746179 "PubMed citation" xref: MetaCyc:PYOCYANINE-RED "MetaCyc" xref: ChemIDplus:528-71-2 "CAS Registry Number" xref: Reaxys:151175 "Reaxys Registry Number" xref: ChEMBL:939929 "ChEMBL COMPOUND" is_a: CHEBI:39201 [Term] id: CHEBI:39202 name: imidazopurine synonym: "imidazopurines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:39203 name: dibenzopyran synonym: "dibenzopyrans" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:26979 [Term] id: CHEBI:39204 name: perimidines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:39205 name: dibenzopyrrole synonym: "dibenzopyrroles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48513 name: carbazoles is_a: CHEBI:39205 [Term] id: CHEBI:53427 name: poly(vinylcarbazole) macromolecule def: "A macromolecule composed of repeating 9-ethylcarbazole units." [] synonym: "Vinylcarbazole polymer" RELATED [ChemIDplus:] synonym: "poly(vinylcarbazole)" RELATED [ChEBI:] synonym: "Poly-N-vinylcarbazole" RELATED [ChemIDplus:] synonym: "9-Vinylcarbazole homopolymer" RELATED [ChemIDplus:] synonym: "polyvinylcarbazole" RELATED [SUBMITTER:] synonym: "Poly(9-vinylcarbazole)" RELATED [ChemIDplus:] synonym: "PVK" RELATED [SUBMITTER:] synonym: "poly(9-ethenyl-9H-carbazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-vinyl carbazole)" RELATED [ChEBI:] synonym: "poly(vinylcarbazole)" RELATED [SUBMITTER:] synonym: "polyvinyl carbazole" RELATED [SUBMITTER:] synonym: "poly[1-(9H-carbazol-9-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Vinylcarbazole homopolymer" RELATED [ChemIDplus:] synonym: "(C14H11N)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9382865 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25067-59-8 "CAS Registry Number" xref: ChemIDplus:25067-59-8 "CAS Registry Number" is_a: CHEBI:53242 is_a: CHEBI:48513 [Term] id: CHEBI:61640 name: poly(vinylcarbazole) polymer def: "A poly(vinyl) polymer, composed of poly(vinylcarbazole) macromolecules." [] synonym: "Poly(9-vinylcarbazole)" RELATED [ChEBI:] synonym: "poly(vinylcarbazole)" RELATED [ChEBI:] synonym: "Vinylcarbazole polymer" RELATED [ChEBI:] synonym: "9-Vinylcarbazole homopolymer" RELATED [ChEBI:] synonym: "N-Vinylcarbazole homopolymer" RELATED [ChEBI:] synonym: "PVK" RELATED [ChEBI:] synonym: "polyvinyl carbazole" RELATED [ChEBI:] synonym: "Poly-N-vinylcarbazole" RELATED [ChEBI:] synonym: "polyvinylcarbazole" RELATED [ChEBI:] is_a: CHEBI:61614 relationship: has_part CHEBI:53427 [Term] id: CHEBI:364453 name: carprofen def: "Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs." [] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "2-(6-Chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEMBL:] synonym: "(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEMBL:] synonym: "6-chloro-alpha-methyl-9H-carbazole-2-acetic acid" RELATED [ChEBI:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChemIDplus:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00821 "DrugBank" xref: KEGG DRUG:D03410 "KEGG DRUG" xref: Patent:DE2337340 "Patent" xref: ChemIDplus:53716-49-7 "CAS Registry Number" xref: Wikipedia:Carprofen "Wikipedia" xref: Patent:US3896145 "Patent" xref: ChEMBL:11262075 "PubMed citation" xref: CiteXplore:6884551 "PubMed citation" xref: ChEMBL:17181139 "PubMed citation" xref: ChEMBL:15974585 "PubMed citation" xref: Beilstein:487098 "Beilstein Registry Number" is_a: CHEBI:48513 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35544 relationship: has_role CHEBI:47868 [Term] id: CHEBI:59206 name: (R)-carprofen def: "The (R)-(-)-enantomer of carprofen." [] synonym: "(R)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "(R)-(-)-carprofen" RELATED [ChEBI:] synonym: "(R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:] synonym: "(-)-carprofen" RELATED [ChEBI:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6571974 "Beilstein Registry Number" xref: DrugBank:DB00821 "DrugBank" is_a: CHEBI:364453 relationship: is_enantiomer_of CHEBI:59207 [Term] id: CHEBI:59207 name: (S)-carprofen def: "The (S)-(+)-enantiomer of carprofen." [] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:] synonym: "(S)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "(S)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "(S)-(+)-carprofen" RELATED [ChEBI:] synonym: "(+)-carprofen" RELATED [ChEBI:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00821 "DrugBank" xref: Beilstein:6571973 "Beilstein Registry Number" is_a: CHEBI:364453 relationship: is_enantiomer_of CHEBI:59206 [Term] id: CHEBI:39206 name: dibenzopyridine synonym: "dibenzopyridines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:22213 name: acridines is_a: CHEBI:39206 [Term] id: CHEBI:21183 name: ICR-170 def: "An acridine that has formula C21H27Cl4N3O." [] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ICR 170" RELATED [ChemIDplus:] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "acridine mustard" RELATED [ChemIDplus:] synonym: "C21H27Cl4N3O" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWGOWIIEVDAYTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:146-59-8 "CAS Registry Number" is_a: CHEBI:22213 relationship: has_role CHEBI:24853 relationship: has_part CHEBI:37594 [Term] id: CHEBI:8711 name: quinacrine def: "An acridine that has formula C23H30ClN3O." [] synonym: "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine" RELATED [ChemIDplus:] synonym: "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine" RELATED [ChemIDplus:] synonym: "mepacrine" RELATED [ChemIDplus:] synonym: "Quinacrine" EXACT [KEGG COMPOUND:] synonym: "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine" RELATED [ChemIDplus:] synonym: "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "C23H30ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:95500 "Beilstein Registry Number" xref: Beilstein:497807 "Beilstein Registry Number" xref: ChEMBL:102355 "ChEMBL COMPOUND" xref: KEGG COMPOUND:83-89-6 "CAS Registry Number" xref: ChemIDplus:83-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C07339 "KEGG COMPOUND" is_a: CHEBI:22213 relationship: has_role CHEBI:38068 [Term] id: CHEBI:37595 name: quinacrine mustard def: "An aminoacridine that has formula C23H28Cl3N3O." [] synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "quinacrine mustard" EXACT [ChemIDplus:] synonym: "C23H28Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKOBAUFLOGFCMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:764182 "ChEMBL COMPOUND" xref: Beilstein:56337 "Beilstein Registry Number" xref: ChemIDplus:64046-79-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:8711 is_a: CHEBI:37598 is_a: CHEBI:51803 [Term] id: CHEBI:49845 name: (R)-quinacrine alt_id: CHEBI:37596 alt_id: CHEBI:49844 def: "A quinacrine that has formula C23H30ClN3O." [] synonym: "(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINACRINE" RELATED [PDBeChem:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:QUN "PDBeChem" is_a: CHEBI:8711 relationship: is_enantiomer_of CHEBI:37597 [Term] id: CHEBI:37597 name: (S)-quinacrine def: "A quinacrine that has formula C23H30ClN3O." [] synonym: "(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:966550 "ChEMBL COMPOUND" is_a: CHEBI:8711 relationship: is_enantiomer_of CHEBI:49845 [Term] id: CHEBI:37594 name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine def: "An acridine that has formula C21H25Cl2N3O." [] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=OIFINQAUHKZSBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:498343 "Beilstein Registry Number" is_a: CHEBI:22213 [Term] id: CHEBI:30306 name: 1,3-dihydroxy-N-methylacridone alt_id: CHEBI:29459 alt_id: CHEBI:11167 def: "An acridine that has formula C14H11NO3." [] synonym: "1,3-Dihydroxy-N-methyl-acridone" RELATED [KEGG COMPOUND:] synonym: "1,3-dihydroxy-10-methylacridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1c2ccccc2c(=O)c2c(O)cc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDALETGZDYOOGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:815176 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C12093 "KEGG COMPOUND" is_a: CHEBI:22213 [Term] id: CHEBI:51803 name: aminoacridine def: "Acridines which are substituted in any position by one or more amino groups or substituted amino groups." [] synonym: "aminoacridines" RELATED [ChEBI:] is_a: CHEBI:22213 [Term] id: CHEBI:8452 name: 3,6-diaminoacridine alt_id: CHEBI:44910 def: "An aminoacridine that has formula C13H11N3." [] synonym: "Proflavin" RELATED [ChemIDplus:] synonym: "acridine-3,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "proflavine" RELATED INN [WHO MedNet:] synonym: "2,8-Diaminoacridine" RELATED [ChemIDplus:] synonym: "proflavine" RELATED INN [ChEBI:] synonym: "proflavina" RELATED INN [ChemIDplus:] synonym: "proflavinum" RELATED INN [ChemIDplus:] synonym: "2,8-Diaminoacridinium" RELATED [ChemIDplus:] synonym: "3,6-Diaminoacridinium" RELATED [ChemIDplus:] synonym: "C13H11N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2cc3ccc(N)cc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11181 "KEGG COMPOUND" xref: Beilstein:166050 "Beilstein Registry Number" xref: DrugBank:DB01123 "DrugBank" xref: NIST Chemistry WebBook:92-62-6 "CAS Registry Number" xref: ChemIDplus:92-62-6 "CAS Registry Number" is_a: CHEBI:51803 relationship: has_role CHEBI:48218 relationship: has_role CHEBI:50903 [Term] id: CHEBI:51245 name: phenanthridines is_a: CHEBI:39206 [Term] id: CHEBI:59056 name: EDTA methidiumpropylamide def: "A combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe." [] synonym: "[(carboxymethyl){2-[(carboxymethyl){2-[(3-{[4-(3,8-diamino-5-methylphenanthridinium-6-yl)phenyl]amino}propyl)amino]-2-oxoethyl}amino]ethyl}amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H39N7O7" RELATED FORMULA [ChEBI:] synonym: "C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=PFGGLNMBUNROLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51245 relationship: has_role CHEBI:38161 [Term] id: CHEBI:39268 name: dibenzothiazepine synonym: "dibenzothiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:39270 name: naphthofuran synonym: "naphthofurans" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:26604 name: santonin synonym: "santonins" RELATED [ChEBI:] synonym: "santonin" EXACT [ChEBI:] relationship: has_role CHEBI:25491 is_a: CHEBI:39270 [Term] id: CHEBI:16363 name: alpha-santonin alt_id: CHEBI:10331 alt_id: CHEBI:26603 alt_id: CHEBI:12342 alt_id: CHEBI:22468 def: "A santonin that has formula C15H18O3." [] synonym: "(-)-alpha-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "Santoninic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Santonin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:481-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:481-06-1 "CAS Registry Number" xref: Beilstein:89489 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103190001 "LIPID MAPS instance" xref: ChEMBL:540666 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02206 "KEGG COMPOUND" xref: KEGG COMPOUND:481-06-1 "CAS Registry Number" is_a: CHEBI:26604 [Term] id: CHEBI:16850 name: 1,2-dihydro-alpha-santonin alt_id: CHEBI:20207 alt_id: CHEBI:11154 alt_id: CHEBI:502 def: "A naphthofuran obtained by selective hydrogenation of the 1,2-position of alpha-santonin." [] synonym: "(+)-1,2-dihydro-alpha-santonin" RELATED [ChEBI:] synonym: "dihydrosantonin" RELATED [ChEBI:] synonym: "(+)-dihydro-alpha-santonin" RELATED [ChEBI:] synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydro-alpha-santonin" EXACT [ChemIDplus:] synonym: "1,2-Dihydrosantonin" RELATED [KEGG COMPOUND:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYHGCPJCCQBRMP-BOCCBSBMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18409-93-3 "CAS Registry Number" xref: CiteXplore:3690421 "PubMed citation" xref: LIPID MAPS:LMPR0103190002 "LIPID MAPS instance" xref: Reaxys:87738 "Reaxys Registry Number" xref: Beilstein:87783 "Beilstein Registry Number" xref: CiteXplore:10783981 "PubMed citation" xref: KEGG COMPOUND:C02771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16363 is_a: CHEBI:39270 [Term] id: CHEBI:28356 name: beta-santonin alt_id: CHEBI:22854 alt_id: CHEBI:10442 def: "A santonin that has formula C15H18O3." [] synonym: "(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Santonin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHDMGJURBVLLE-OMSPQPPYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:89490 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103190004 "LIPID MAPS instance" xref: ChemIDplus:481-07-2 "CAS Registry Number" xref: KEGG COMPOUND:481-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C09545 "KEGG COMPOUND" is_a: CHEBI:26604 [Term] id: CHEBI:39432 name: furochromene synonym: "furochromenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:39433 name: azulenofuran synonym: "azulenofurans" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:39441 name: benzothienopyrimidine synonym: "benzothienopyrimidines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:26979 [Term] id: CHEBI:1263 name: 2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine is_a: CHEBI:39441 [Term] id: CHEBI:46732 name: pyrroloisoindole synonym: "pyrroloisoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:46830 name: cyclopentacyclononaoxirene synonym: "cyclopentacyclononaoxirenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:46980 name: pyrimidobenzothiazine synonym: "pyrimidobenzothiazines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46985 name: thienopyrroloimidazole synonym: "thienopyrroloimidazoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:47804 name: dibenzoazepine synonym: "dibenzoazepine" EXACT [ChEBI:] synonym: "dibenzazepine" RELATED [ChEBI:] synonym: "dibenzoazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:9738 name: trimipramine def: "A dibenzoazepine that has formula C20H26N2." [] synonym: "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "trimeproprimine" RELATED [NIST Chemistry WebBook:] synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "RP-7162" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sapilent" RELATED [ChemIDplus:] synonym: "beta-methylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "Trimipramine" EXACT [ChemIDplus:] synonym: "Trimeprimine" RELATED [ChemIDplus:] synonym: "C20H26N2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(CN(C)C)CN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00394 "KEGG DRUG" xref: Wikipedia:Trimipramine "Wikipedia" xref: ChemIDplus:739-71-9 "CAS Registry Number" xref: ChemIDplus:1321466 "Beilstein Registry Number" xref: ChEMBL:127385 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:739-71-9 "CAS Registry Number" is_a: CHEBI:36809 relationship: has_functional_parent CHEBI:47499 is_a: CHEBI:47804 [Term] id: CHEBI:47780 name: clomipramine alt_id: CHEBI:3754 alt_id: CHEBI:47359 def: "A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias." [] synonym: "3-chloroimipramine" RELATED [ChemIDplus:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "monochlorimipramine" RELATED [NIST Chemistry WebBook:] synonym: "chlorimipramine" RELATED [NIST Chemistry WebBook:] synonym: "G 34586" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Clomipramine" EXACT [KEGG COMPOUND:] synonym: "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "C19H23ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:303-49-1 "CAS Registry Number" xref: CiteXplore:12007764 "PubMed citation" xref: CiteXplore:17471183 "PubMed citation" xref: NIST Chemistry WebBook:303-49-1 "CAS Registry Number" xref: ChemIDplus:1323477 "Beilstein Registry Number" xref: Patent:US3467650 "Patent" xref: ChEMBL:100996 "ChEMBL COMPOUND" xref: Patent:CH371799 "Patent" xref: DrugBank:DB01242 "DrugBank" xref: CiteXplore:19810911 "PubMed citation" xref: CiteXplore:16085036 "PubMed citation" xref: CiteXplore:12084414 "PubMed citation" xref: Reaxys:1323477 "Reaxys Registry Number" xref: Wikipedia:Clomipramine "Wikipedia" xref: KEGG COMPOUND:303-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C06918 "KEGG COMPOUND" xref: PDBeChem:CXX "PDBeChem" relationship: has_functional_parent CHEBI:47499 is_a: CHEBI:47804 relationship: is_conjugate_base_of CHEBI:64209 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:48278 is_a: CHEBI:36809 [Term] id: CHEBI:47781 name: desipramine alt_id: CHEBI:4448 alt_id: CHEBI:47393 def: "A dibenzoazepine that has formula C18H22N2." [] synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" RELATED [ChemIDplus:] synonym: "DMI" RELATED [ChemIDplus:] synonym: "desipramina" RELATED INN [ChEBI:] synonym: "monodemethylimipramine" RELATED [ChemIDplus:] synonym: "norimipramine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-methylaminopropyl)iminobibenzyl" RELATED [ChemIDplus:] synonym: "desipramine" RELATED INN [ChEBI:] synonym: "demethylimipramine" RELATED [ChemIDplus:] synonym: "desipraminum" RELATED INN [ChEBI:] synonym: "Desipramin" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "desmethylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "desipramine" RELATED INN [ChEBI:] synonym: "Desipramine" EXACT [KEGG COMPOUND:] synonym: "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07791 "KEGG DRUG" xref: ChemIDplus:50-47-5 "CAS Registry Number" xref: ChEMBL:106243 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:50-47-5 "CAS Registry Number" xref: ChemIDplus:1432747 "Beilstein Registry Number" xref: DrugBank:DB01151 "DrugBank" xref: Wikipedia:Desipramine "Wikipedia" xref: KEGG COMPOUND:C06943 "KEGG COMPOUND" xref: KEGG COMPOUND:50-47-5 "CAS Registry Number" xref: PDBeChem:DSM "PDBeChem" is_a: CHEBI:47804 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:37955 is_a: CHEBI:36809 [Term] id: CHEBI:47499 name: imipramine alt_id: CHEBI:5881 alt_id: CHEBI:47498 def: "A dibenzoazepine that has formula C19H24N2." [] synonym: "imipramine" RELATED INN [ChemIDplus:] synonym: "Antideprin" RELATED BRAND_NAME [DrugBank:] synonym: "imipraminum" RELATED INN [ChemIDplus:] synonym: "Imipramin" RELATED [ChEBI:] synonym: "imizine" RELATED [NIST Chemistry WebBook:] synonym: "Imipramine" EXACT [KEGG COMPOUND:] synonym: "Melipramine" RELATED BRAND_NAME [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "Irmin" RELATED BRAND_NAME [ChemIDplus:] synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCGWQEUPMDMJNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:100605 "ChEMBL COMPOUND" xref: Patent:US2554736 "Patent" xref: Wikipedia:Imipramine "Wikipedia" xref: DrugBank:DB00458 "DrugBank" xref: KEGG COMPOUND:C07049 "KEGG COMPOUND" xref: Beilstein:256892 "Beilstein Registry Number" xref: Gmelin:1572523 "Gmelin Registry Number" xref: KEGG COMPOUND:50-49-7 "CAS Registry Number" xref: ChemIDplus:50-49-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-49-7 "CAS Registry Number" xref: PDBeChem:IXX "PDBeChem" is_a: CHEBI:47804 is_a: CHEBI:36809 [Term] id: CHEBI:47782 name: lofepramine def: "A dibenzoazepine that has formula C26H27ClN2O." [] synonym: "4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon" RELATED [ChemIDplus:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone" RELATED [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Lofepramine" EXACT [ChemIDplus:] synonym: "Lopramine" RELATED [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone" RELATED [ChEBI:] synonym: "C26H27ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAPNXPWPAUFAJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23047-25-8 "CAS Registry Number" xref: Beilstein:1406318 "Beilstein Registry Number" xref: ChEMBL:239311 "ChEMBL COMPOUND" is_a: CHEBI:36809 is_a: CHEBI:47804 [Term] id: CHEBI:51137 name: mianserin def: "A dibenzoazepine that has formula C18H20N2." [] synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine" EXACT IUPAC_NAME [IUPAC:] synonym: "mianserine" RELATED INN [WHO MedNet:] synonym: "mianserina" RELATED INN [WHO MedNet:] synonym: "mianserin" RELATED INN [WHO MedNet:] synonym: "mianserinum" RELATED INN [WHO MedNet:] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine" RELATED [ChemIDplus:] synonym: "C18H20N2" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCN2C(C1)c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEQUQVLFIPOEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:NL6603256 "Patent" xref: Patent:US3534041 "Patent" xref: ChemIDplus:24219-97-4 "CAS Registry Number" xref: DrugBank:DB06148 "DrugBank" xref: ChEMBL:100573 "ChEMBL COMPOUND" xref: Beilstein:755346 "Beilstein Registry Number" is_a: CHEBI:47804 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35678 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:37890 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:48279 [Term] id: CHEBI:3387 name: carbamazepine alt_id: CHEBI:115086 def: "A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant." [] synonym: "5-Carbamoyl-5H-dibenz(b,f)azepine" RELATED [ChemIDplus:] synonym: "5H-Dibenz(b,f)azepine-5-carboxamide" RELATED [ChemIDplus:] synonym: "5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamazepinum" RELATED INN [ChemIDplus:] synonym: "5-Carbamyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:] synonym: "carbamazepina" RELATED INN [ChemIDplus:] synonym: "5-carbamoyl-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "carbamazepine" RELATED INN [ChemIDplus:] synonym: "5-Carbamoyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:] synonym: "Carbamazepen" RELATED [ChemIDplus:] synonym: "C15H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Carbamazepine "Wikipedia" xref: CiteXplore:16616830 "PubMed citation" xref: CiteXplore:16245817 "PubMed citation" xref: CiteXplore:12073283 "PubMed citation" xref: DrugBank:DB00564 "DrugBank" xref: Patent:US2011245283 "Patent" xref: CiteXplore:15850602 "PubMed citation" xref: CiteXplore:15557493 "PubMed citation" xref: CiteXplore:14713026 "PubMed citation" xref: CiteXplore:17582711 "PubMed citation" xref: CiteXplore:16538175 "PubMed citation" xref: CiteXplore:11240598 "PubMed citation" xref: CiteXplore:19741433 "PubMed citation" xref: CiteXplore:16033627 "PubMed citation" xref: CiteXplore:18652684 "PubMed citation" xref: CiteXplore:18656520 "PubMed citation" xref: CiteXplore:11129121 "PubMed citation" xref: CiteXplore:19473818 "PubMed citation" xref: CiteXplore:16562645 "PubMed citation" xref: CiteXplore:12475188 "PubMed citation" xref: ChemIDplus:298-46-4 "CAS Registry Number" xref: Patent:US2948718 "Patent" xref: CiteXplore:18969759 "PubMed citation" xref: CiteXplore:18637155 "PubMed citation" xref: CiteXplore:11475584 "PubMed citation" xref: CiteXplore:19135617 "PubMed citation" xref: CiteXplore:17949959 "PubMed citation" xref: CiteXplore:17027750 "PubMed citation" xref: CiteXplore:16150575 "PubMed citation" xref: CiteXplore:15739418 "PubMed citation" xref: CiteXplore:14572037 "PubMed citation" xref: CiteXplore:17207414 "PubMed citation" xref: CiteXplore:12957643 "PubMed citation" xref: CiteXplore:15683742 "PubMed citation" xref: KEGG COMPOUND:C06868 "KEGG COMPOUND" xref: KEGG COMPOUND:298-46-4 "CAS Registry Number" xref: Patent:US2004220187 "Patent" xref: CiteXplore:16380297 "PubMed citation" xref: CiteXplore:11071486 "PubMed citation" xref: CiteXplore:14160216 "PubMed citation" xref: CiteXplore:19921623 "PubMed citation" xref: CiteXplore:16394456 "PubMed citation" xref: KEGG DRUG:D00252 "KEGG DRUG" xref: Beilstein:1246090 "Beilstein Registry Number" xref: NIST Chemistry WebBook:298-46-4 "CAS Registry Number" xref: Patent:US2011177136 "Patent" xref: CiteXplore:11595204 "PubMed citation" xref: CiteXplore:15665743 "PubMed citation" xref: CiteXplore:16990009 "PubMed citation" xref: CiteXplore:12799799 "PubMed citation" xref: CiteXplore:15165631 "PubMed citation" xref: Reaxys:1246090 "Reaxys Registry Number" xref: CiteXplore:18163657 "PubMed citation" xref: CiteXplore:18415623 "PubMed citation" xref: CiteXplore:11888243 "PubMed citation" xref: CiteXplore:14581052 "PubMed citation" xref: CiteXplore:17873967 "PubMed citation" xref: CiteXplore:17028629 "PubMed citation" xref: CiteXplore:12228880 "PubMed citation" xref: Patent:US2007167446 "Patent" xref: CiteXplore:14723323 "PubMed citation" xref: CiteXplore:12749779 "PubMed citation" xref: CiteXplore:15820347 "PubMed citation" xref: CiteXplore:11891095 "PubMed citation" xref: CiteXplore:16437428 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: ChEMBL:10411478 "PubMed citation" is_a: CHEBI:47804 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:61115 relationship: has_role CHEBI:52290 relationship: has_role CHEBI:64370 [Term] id: CHEBI:47975 name: imidazoquinazoline synonym: "imidazoquinazolines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:142290 name: anagrelide def: "A 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions." [] synonym: "anagrelida" RELATED INN [ChemIDplus:] synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-]quinazolin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "anagrelide" RELATED INN [ChemIDplus:] synonym: "anagrelidum" RELATED INN [ChemIDplus:] synonym: "C10H7Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=OTBXOEAOVRKTNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68475-42-3 "CAS Registry Number" xref: Wikipedia:Anagrelide "Wikipedia" xref: DrugBank:68475-42-3 "CAS Registry Number" xref: KEGG DRUG:D07455 "KEGG DRUG" xref: DrugBank:DB00261 "DrugBank" xref: Beilstein:619582 "Beilstein Registry Number" xref: KEGG DRUG:68475-42-3 "CAS Registry Number" is_a: CHEBI:47975 relationship: has_role CHEBI:50249 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:48675 relationship: has_role CHEBI:35554 [Term] id: CHEBI:47976 name: pyrimidopurine synonym: "pyrimidopurines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48133 name: pyrroloindole synonym: "pyrroloindoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48134 name: pyrimidobenzoxazine synonym: "pyrimidobenzoxazines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:48338 name: pyrazinoisoquinoline synonym: "pyrazinoisoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48593 name: benzocycloheptapyridine synonym: "benzocycloheptapyridines" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:291342 name: desloratadine def: "Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness." [] synonym: "8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "descarboethoxyloratadine" RELATED [ChemIDplus:] synonym: "8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" RELATED [ChemIDplus:] synonym: "DESLORATADINE" EXACT [ChEMBL:] synonym: "8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" RELATED [ChEMBL:] synonym: "desloratadine" RELATED INN [KEGG DRUG:] synonym: "C19H19ClN2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:100643-71-8 "CAS Registry Number" xref: Patent:EP208855 "Patent" xref: Patent:US4659716 "Patent" xref: DrugBank:DB00967 "DrugBank" xref: ChemIDplus:100643-71-8 "CAS Registry Number" xref: Wikipedia:Desloratadine "Wikipedia" xref: ChEMBL:15482930 "PubMed citation" xref: KEGG DRUG:D03693 "KEGG DRUG" xref: ChEMBL:11844681 "PubMed citation" xref: ChEMBL:9934454 "PubMed citation" xref: Beilstein:4263164 "Beilstein Registry Number" is_a: CHEBI:48593 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:48719 name: thienobenzothiophene synonym: "thienobenzothiophenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:48835 name: phenanthrolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48864 name: benzothiadiazole synonym: "benzothiadiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48888 name: pyridoindole synonym: "pyridoindoles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48892 name: cyclopentaimidazothiazole synonym: "cyclopentaimidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48900 name: thiazoloisoindole synonym: "thiazoloisoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:41136 name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one is_a: CHEBI:48900 [Term] id: CHEBI:45971 name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one is_a: CHEBI:48900 [Term] id: CHEBI:48903 name: naphthothiazole synonym: "naphthothiazoles" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:26979 [Term] id: CHEBI:48904 name: benzoimidazothiazole synonym: "benzoimidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:1284 name: 2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole is_a: CHEBI:48904 [Term] id: CHEBI:48906 name: thiazoloindole synonym: "thiazoloindoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48908 name: triazolobenzothiazole synonym: "triazolobenzothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:41032 name: 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium is_a: CHEBI:48908 [Term] id: CHEBI:50840 name: dibenzoxazepine is_a: CHEBI:26979 [Term] id: CHEBI:50841 name: loxapine alt_id: CHEBI:50839 alt_id: CHEBI:6548 def: "A dibenzoxazepine that has formula C18H18ClN3O." [] synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "oxilapine" RELATED [ChemIDplus:] synonym: "loxapinum" RELATED INN [ChemIDplus:] synonym: "2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine" RELATED [NIST Chemistry WebBook:] synonym: "loxapine" RELATED INN [ChemIDplus:] synonym: "Cloxazepine" RELATED BRAND_NAME [DrugBank:] synonym: "loxapina" RELATED INN [ChemIDplus:] synonym: "Loxapine" EXACT [KEGG COMPOUND:] synonym: "C18H18ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Loxapine "Wikipedia" xref: ChEMBL:159519 "ChEMBL COMPOUND" xref: KEGG DRUG:D02340 "KEGG DRUG" xref: Patent:US3412193 "Patent" xref: NIST Chemistry WebBook:1977-10-2 "CAS Registry Number" xref: Patent:NL6406089 "Patent" xref: ChemIDplus:1977-10-2 "CAS Registry Number" xref: Beilstein:626753 "Beilstein Registry Number" xref: Patent:US3546226 "Patent" xref: DrugBank:DB00408 "DrugBank" xref: KEGG COMPOUND:1977-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C07104 "KEGG COMPOUND" is_a: CHEBI:50840 [Term] id: CHEBI:50918 name: pyrroloquinoline synonym: "pyrroloquinolines" RELATED [ChEBI:] synonym: "pyrroloquinoline" EXACT [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:26461 name: pyrroloquinoline cofactor xref: COMe:MOL000075 "COMe" relationship: has_role CHEBI:23357 is_a: CHEBI:50918 [Term] id: CHEBI:50930 name: thioxanthenes def: "Thioxanthene and its substitution derivatives." [] is_a: CHEBI:26979 [Term] id: CHEBI:51052 name: lucanthone alt_id: CHEBI:19039 alt_id: CHEBI:6552 def: "A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." [] synonym: "1-((2-(diethylamino)ethyl)amino)-4-methylthioxanthen-9-one" RELATED [ChemIDplus:] synonym: "1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "lucanthone" RELATED INN [ChemIDplus:] synonym: "lucantona" RELATED INN [ChemIDplus:] synonym: "lucanthonum" RELATED INN [ChemIDplus:] synonym: "Lucanthone" EXACT [KEGG COMPOUND:] synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB04967 "DrugBank" xref: ChEMBL:126773 "ChEMBL COMPOUND" xref: Beilstein:312369 "Beilstein Registry Number" xref: ChemIDplus:479-50-5 "CAS Registry Number" xref: KEGG COMPOUND:C11715 "KEGG COMPOUND" xref: KEGG COMPOUND:479-50-5 "CAS Registry Number" relationship: has_role CHEBI:38941 is_a: CHEBI:50930 [Term] id: CHEBI:52768 name: hycanthone def: "A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." [] synonym: "Hycanthon" RELATED [ChemIDplus:] synonym: "hycanthonum" RELATED INN [ChemIDplus:] synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one" RELATED [ChemIDplus:] synonym: "Lucanthone metabolite" RELATED [ChemIDplus:] synonym: "hicantona" RELATED INN [ChemIDplus:] synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChemIDplus:] synonym: "1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChEBI:] synonym: "1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "hycanthone" RELATED INN [KEGG DRUG:] synonym: "Hycanthone" EXACT [KEGG DRUG:] synonym: "C20H24N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3105-97-3 "CAS Registry Number" xref: Patent:US3294803 "Patent" xref: Patent:NL6410359 "Patent" xref: Patent:US3312598 "Patent" xref: KEGG DRUG:3105-97-3 "CAS Registry Number" xref: Beilstein:1402722 "Beilstein Registry Number" xref: ChEMBL:126812 "ChEMBL COMPOUND" xref: KEGG DRUG:D00541 "KEGG DRUG" is_a: CHEBI:50930 relationship: has_role CHEBI:38941 relationship: has_functional_parent CHEBI:51052 [Term] id: CHEBI:51109 name: 4-bora-3a,4a-diaza-s-indacene def: "Molecules that contain a 4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "4-bora-3a,4a-diaza-s-indacenes" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:36749 [Term] id: CHEBI:51108 name: BODIPY compound def: "A compound that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "BODIPY compounds" RELATED [ChEBI:] is_a: CHEBI:51109 [Term] id: CHEBI:51107 name: 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY compound that has formula C9H7BF2N2." [] synonym: "BODIPY" RELATED [ChEBI:] synonym: "difluoro{2-[(2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrolato-kappaN}boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7BF2N2" RELATED FORMULA [ChEBI:] synonym: "F[B-]1(F)n2cccc2C=C2C=CC=[N+]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUHHEAYOTAJBPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1746256 "Gmelin Registry Number" xref: Beilstein:8139995 "Beilstein Registry Number" is_a: CHEBI:51108 [Term] id: CHEBI:51935 name: BODIPY TR methyl ester def: "A BODIPY dye that has formula C22H17BF2N2O3S." [] synonym: "CellTrace BODIPY TR methyl ester" RELATED [ChEBI:] synonym: "difluoro{methyl [4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetatato}boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17BF2N2O3S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HQMDVGPFFTVIIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:51905 name: calcein red-orange def: "A BODIPY dye-based amide conjugate." [] synonym: "[(acetyloxy)methyl N(2),N(2)-bis{2-[(acetyloxy)methoxy]-2-oxoethyl}-N(6)-(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}propanoyl)lysinatato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcein R-O" RELATED [ChEBI:] synonym: "C35H42BF2N5O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H42BF2N5O13/c1-23(44)51-20-54-33(48)18-41(19-34(49)55-21-52-24(2)45)31(35(50)56-22-53-25(3)46)8-4-5-15-40-32(47)14-12-26-9-10-27-17-28-11-13-30(29-7-6-16-39-29)43(28)36(37,38)42(26)27/h6-7,9-11,13,16-17,31,39H,4-5,8,12,14-15,18-22H2,1-3H3,(H,40,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=WFHBUNFOPLJWOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51107 [Term] id: CHEBI:51123 name: BODIPY dye def: "A dye molecule that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "BODIPY dyes" RELATED [ChEBI:] is_a: CHEBI:51108 relationship: has_role CHEBI:37958 [Term] id: CHEBI:51122 name: 4,4-difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY dye that has formula C19H18BF2IN2." [] synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(4-iodophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18BF2IN2" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VPZZHCAOEMWMSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8442817 "Beilstein Registry Number" xref: ChEMBL:720030 "ChEMBL COMPOUND" is_a: CHEBI:51123 [Term] id: CHEBI:51124 name: 4,4-difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY dye that has formula C19H19BF2N2." [] synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(phenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19BF2N2" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(23,21)22/h5-11H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFNRXPJMRSOECW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8791276 "Beilstein Registry Number" is_a: CHEBI:51123 [Term] id: CHEBI:52116 name: DND-26 dye def: "A BODIPY dye that has formula C18H25BF2N4O." [] synonym: "(N-[2-(dimethylamino)ethyl]-3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "LysoTracker Green DND-26" RELATED [ChEBI:] synonym: "C18H25BF2N4O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZBATLAPYSXND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52117 name: DND-99 dye def: "A BODIPY dye that has formula C20H24BF2N5O." [] synonym: "LysoTracker Red DND-99" RELATED [ChEBI:] synonym: "(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}-N-[2-(dimethylamino)ethyl]propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24BF2N5O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=DYYUXMKNXUZBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51226 name: epicocconone def: "A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum." [] synonym: "Lightning Fast" RELATED [ChEBI:] synonym: "Lava Purple" RELATED [ChEBI:] synonym: "(6S,9aS)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Deep Purple" RELATED [ChEBI:] synonym: "C23H22O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C\\C=C\\C(=O)\\C=C(O)\\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMBMIMLVFMXRW-LYYFRFARSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9529236 "Beilstein Registry Number" is_a: CHEBI:26979 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51962 name: naftalofos def: "An organic heterotricyclic compound that has formula C16H16NO6P." [] synonym: "Rametin" RELATED BRAND_NAME [ChemIDplus:] synonym: "ENT 25567" RELATED [ChemIDplus:] synonym: "phtalophos" RELATED [ChemIDplus:] synonym: "Bayer 25820" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-[(diethoxyphosphoryl)oxy]-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "naftalofos" RELATED INN [ChemIDplus:] synonym: "N-hydroxynaphthalimide diethyl phosphate" RELATED [ChemIDplus:] synonym: "Maretin" RELATED BRAND_NAME [ChemIDplus:] synonym: "naftalofosum" RELATED INN [ChemIDplus:] synonym: "S-940" RELATED [ChemIDplus:] synonym: "naphthalophos" RELATED [ChemIDplus:] synonym: "C16H16NO6P" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNSIFYWAPWSAIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:DE962608 "Patent" xref: ChemIDplus:1551429 "Beilstein Registry Number" xref: ChemIDplus:1491-41-4 "CAS Registry Number" is_a: CHEBI:26979 relationship: has_role CHEBI:35443 [Term] id: CHEBI:52995 name: molybdopterin synthase intermediate def: "An organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system." [] synonym: "(2-amino-7-hydroxy-4-oxo-6-sulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O7PS" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOHPNNPOQMIGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12571226 "PubMed citation" is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:53665 name: oxazinoquinoline def: "Any organic heterotricyclic compound based on a skeleton comprised of an oxazine ring fused onto a quinoline system." [] synonym: "oxazinoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:53792 name: pyridochromene def: "An organic heterotricyclic compound composed of a pyridine ring fused to a chromene." [] synonym: "pyridochromenes" RELATED [ChEBI:] synonym: "chromenopyridine" RELATED [ChEBI:] synonym: "chromenopyridines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:53802 name: dibenzooxazepine def: "An organic heterotricyclic compound consisting of two benzene rings fused to a seven-membered ring containing one oxygen and one nitrogen atom." [] synonym: "dibenzoxazepine" RELATED [ChEBI:] synonym: "dibenzoxazepines" RELATED [ChEBI:] synonym: "dibenzooxazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:2675 name: amoxapine def: "A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position." [] synonym: "amoxapine" RELATED INN [KEGG DRUG:] synonym: "amoxapina" RELATED INN [ChemIDplus:] synonym: "amoxapinum" RELATED INN [ChemIDplus:] synonym: "2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine" RELATED [NIST Chemistry WebBook:] synonym: "Desmethylloxapin" RELATED [ChemIDplus:] synonym: "C17H16ClN3O" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Amoxapine "Wikipedia" xref: Patent:US3663696 "Patent" xref: DrugBank:DB00543 "DrugBank" xref: ChemIDplus:14028-44-5 "CAS Registry Number" xref: DrugBank:14028-44-5 "CAS Registry Number" xref: Beilstein:832057 "Beilstein Registry Number" xref: ChEMBL:255045 "ChEMBL COMPOUND" xref: KEGG DRUG:14028-44-5 "CAS Registry Number" xref: Patent:FR1508536 "Patent" xref: KEGG DRUG:D00228 "KEGG DRUG" xref: NIST Chemistry WebBook:14028-44-5 "CAS Registry Number" is_a: CHEBI:53802 is_a: CHEBI:36809 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50949 [Term] id: CHEBI:60326 name: pyrimidobenzodiazepine def: "Any three-ring heterocyclic compound with a skeleton consisting of a pyrimidine ring fused to a benzodiazepine bicycle." [] synonym: "pyrimidobenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:60325 name: XMD8-92 def: "A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway." [] synonym: "2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30N6O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=QAPAJIZPZGWAND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20832753 "PubMed citation" xref: ChEMBL:1170567 "ChEMBL COMPOUND" is_a: CHEBI:60326 relationship: has_role CHEBI:37699 [Term] id: CHEBI:60482 name: triazolophthalazine def: "An organic heterotricyclic compound comprising a triazole ring fused to a phthalazine ring system." [] synonym: "triazolophthalazines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:60480 name: 3-methyl-1,2,4-triazolo[3,4-a]phthalazine def: "A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position." [] synonym: "3-methyl-s-triazolo[3,4-a]phthalazine" RELATED [ChemIDplus:] synonym: "3-methyl[1,2,4]triazolo[3,4-a]phthalazine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyltriazolophthalazine" RELATED [ChemIDplus:] synonym: "C10H8N4" RELATED FORMULA [ChEBI:] synonym: "Cc1nnc2c3ccccc3cnn12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAADZFBBHXCGLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:162964 "Beilstein Registry Number" xref: ChemIDplus:20062-41-3 "CAS Registry Number" xref: CiteXplore:808562 "PubMed citation" is_a: CHEBI:60482 [Term] id: CHEBI:49465 name: 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid def: "An organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents." [] synonym: "[(2R,3S,4aR,5aS,10aR,11R,11aS)-11-hydroxy-3-(methoxymethoxy)-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTGPEQQPCQQSZ-RQHZCWAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19523973 "PubMed citation" xref: PDBeChem:AB0 "PDBeChem" xref: Reaxys:8935474 "Reaxys Registry Number" xref: CiteXplore:11454475 "PubMed citation" is_a: CHEBI:36468 is_a: CHEBI:26979 relationship: has_role CHEBI:59174 [Term] id: CHEBI:61692 name: pyridoisoquinoline def: "An organic heterotricyclic compound composed of a pyridine ring fused to an isoquinoline." [] synonym: "pyridoisoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:63169 name: pyranopterin def: "An organic heterotricyclic compound that consists of a pterin ring system having a pyran ring ortho-fused at any position." [] synonym: "pyranopterins" RELATED [ChEBI:] is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:63489 name: azatricycloalkane def: "An organic heterotricyclic compound containing one or more nitrogen atoms as part of the ring system." [] synonym: "azatricycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:63667 name: dipyridodiazepine is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:63613 name: nevirapine alt_id: CHEBI:7546 def: "A dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection." [] synonym: "11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Viramune" RELATED BRAND_NAME [KEGG DRUG:] synonym: "nevirapine" RELATED INN [ChemIDplus:] synonym: "11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one" RELATED [ChemIDplus:] synonym: "NEV" RELATED [DrugBank:] synonym: "NVP" RELATED [DrugBank:] synonym: "Nevirapine" EXACT [KEGG COMPOUND:] synonym: "C15H14N4O" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00238 "DrugBank" xref: Wikipedia:Nevirapine "Wikipedia" xref: CiteXplore:1712395 "PubMed citation" xref: Reaxys:4757598 "Reaxys Registry Number" xref: KEGG DRUG:D00435 "KEGG DRUG" xref: ChemIDplus:129618-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C07263 "KEGG COMPOUND" xref: KEGG COMPOUND:129618-40-2 "CAS Registry Number" relationship: has_role CHEBI:36044 is_a: CHEBI:63667 relationship: has_role CHEBI:53756 [Term] id: CHEBI:64027 name: benzoquinolizine is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:64051 name: dibenzodiazepine def: "Any organic heterotricyclic compound with a skeleton consisting of two benzene rings fused to a diazepine ring." [] synonym: "dibenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:64056 name: pyrroloquinoxaline def: "Any organic heterotricyclic compound with a skeleton consisting of a pyrrole ring fused to a quinoxaline ring system." [] synonym: "pyrroloquinoxalines" RELATED [ChEBI:] xref: CiteXplore:10543880 "PubMed citation" xref: CiteXplore:9357534 "PubMed citation" is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:64130 name: pyrazinoindole is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:5385 name: gliotoxin def: "A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi." [] synonym: "(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspergillin" RELATED [ChemIDplus:] synonym: "C13H14N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIVPIPIDMRVLAY-RBJBARPLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:67-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C10595 "KEGG COMPOUND" xref: ChemIDplus:67-99-2 "CAS Registry Number" xref: Reaxys:50675 "Reaxys Registry Number" xref: ChemIDplus:50675 "Beilstein Registry Number" xref: Wikipedia:Gliotoxin "Wikipedia" xref: ChEMBL:299453 "ChEMBL COMPOUND" is_a: CHEBI:35489 is_a: CHEBI:64130 relationship: has_role CHEBI:25442 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:64133 [Term] id: CHEBI:64513 name: thianthrenes def: "An organic heterotricyclic compound containing a thianthrene skeleton." [] is_a: CHEBI:26979 [Term] id: CHEBI:64547 name: imidazoindole def: "Any organic heterotricyclic compound that consists of an imidazole ring ortho-fused to an indole." [] synonym: "imidazoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:64548 name: pyrazinoquinazoline def: "Any organic heterotricyclic compound that consists of a pyraazine ring ortho-fused to a quinazoline." [] synonym: "pyrazinoquinazolines" RELATED [ChEBI:] is_a: CHEBI:26979 [Term] id: CHEBI:36468 name: polycyclic ether synonym: "polycyclic ethers" RELATED [ChEBI:] is_a: CHEBI:37406 is_a: CHEBI:38166 [Term] id: CHEBI:44658 name: okadaic acid alt_id: CHEBI:44655 alt_id: CHEBI:7733 def: "A polycyclic ether that has formula C44H68O13." [] synonym: "9,10-Deepithio-9,10-didehydroacanthifolicin" RELATED [ChemIDplus:] synonym: "(2R)-2-hydroxy-3-{(2S,5R,6R,8S)-5-hydroxy-8-[(2R,3E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H68O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNDVLZJODHBUFM-WFXQOWMNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:118873 "ChEMBL COMPOUND" xref: ChemIDplus:78111-17-8 "CAS Registry Number" xref: Beilstein:4900372 "Beilstein Registry Number" xref: Beilstein:5471989 "Beilstein Registry Number" xref: Beilstein:4640246 "Beilstein Registry Number" is_a: CHEBI:36468 relationship: has_role CHEBI:37153 relationship: has_role CHEBI:22986 [Term] id: CHEBI:59525 name: 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol def: "A trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings." [] synonym: "1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H24O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZKPEAYONAPBB-MRBBLFKKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9432375 "Reaxys Registry Number" xref: CiteXplore:19523973 "PubMed citation" xref: Beilstein:9432375 "Beilstein Registry Number" xref: PDB:2Z93 "PDB" xref: CiteXplore:18463096 "PubMed citation" is_a: CHEBI:38163 is_a: CHEBI:36468 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59526 name: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol alt_id: CHEBI:61262 def: "A trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence." [] synonym: "(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H30O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDRIXSJOPKVWKM-HXGIDPQASA-N" RELATED InChIKey [ChEBI:] xref: PDB:2Z92 "PDB" xref: CiteXplore:19523973 "PubMed citation" xref: Beilstein:9446412 "Beilstein Registry Number" xref: CiteXplore:18463096 "PubMed citation" xref: Reaxys:9446412 "Reaxys Registry Number" is_a: CHEBI:36468 relationship: has_role CHEBI:53000 is_a: CHEBI:38164 [Term] id: CHEBI:7569 name: nigericin alt_id: CHEBI:530451 def: "A polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus." [] synonym: "Helixin C" RELATED [ChemIDplus:] synonym: "Polyetherin A" RELATED [ChemIDplus:] synonym: "(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Azalomycin M" RELATED [ChemIDplus:] synonym: "C40H68O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DANUORFCFTYTSZ-SJSJOXFOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20678563 "PubMed citation" xref: CiteXplore:9178132 "PubMed citation" xref: CiteXplore:8717427 "PubMed citation" xref: CiteXplore:10516103 "PubMed citation" xref: ChemIDplus:28380-24-7 "CAS Registry Number" xref: Beilstein:74670 "Beilstein Registry Number" xref: KEGG COMPOUND:C11609 "KEGG COMPOUND" xref: CiteXplore:17618633 "PubMed citation" xref: CiteXplore:8076364 "PubMed citation" xref: Reaxys:74670 "Reaxys Registry Number" xref: CiteXplore:20951746 "PubMed citation" xref: CiteXplore:22327078 "PubMed citation" xref: Patent:US3555150 "Patent" xref: Wikipedia:Nigericin "Wikipedia" xref: CiteXplore:8913333 "PubMed citation" xref: CiteXplore:10341035 "PubMed citation" xref: CiteXplore:10996433 "PubMed citation" xref: CiteXplore:20709811 "PubMed citation" xref: CiteXplore:7638257 "PubMed citation" xref: CiteXplore:8010949 "PubMed citation" xref: KEGG COMPOUND:28380-24-7 "CAS Registry Number" xref: CiteXplore:22493436 "PubMed citation" xref: CiteXplore:8895841 "PubMed citation" xref: CiteXplore:15595852 "PubMed citation" xref: CiteXplore:9770325 "PubMed citation" xref: CiteXplore:21257734 "PubMed citation" xref: CiteXplore:7592045 "PubMed citation" xref: CiteXplore:7829226 "PubMed citation" xref: CiteXplore:9018148 "PubMed citation" is_a: CHEBI:36468 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24869 [Term] id: CHEBI:60927 name: ciguatoxin JKLM ring fragment def: "A polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin." [] synonym: "1-[(2R,3S,4S,4'S,4aR,5aS,7R,8S,9aR,10S,11S,11aS)-4',7,11-trihydroxy-3,4,10-trimethyldodecahydro-3H,3'H-spiro[dipyrano[3,2-b:2',3'-f]oxepine-2,2'-furan]-8-yl]acetone" EXACT IUPAC_NAME [IUPAC:] synonym: "JKLM ring" RELATED [ChEBI:] synonym: "C21H34O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJQHYLZWMYMGL-AWQRKESRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18348309 "PubMed citation" is_a: CHEBI:36468 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61255 name: ciguatoxin HIJKLM ring fragment def: "A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." [] synonym: "(2R,2'R,3'S,4S,4a'R,6'R,7a'S,8a'R,9'S,10'S,10a'S,13'S,14'S,14a'R,15a'S,16a'R,17a'S)-3'-(hydroxymethyl)-3',6',9',13',14'-pentamethylicosahydro-1'H,3H-spiro[furan-2,12'-pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine]-2',4,10'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O10/c1-13-6-18-19(35-20-9-23(32)28(5,12-30)38-21(20)7-13)8-22-25(36-18)15(3)24(33)27-26(37-22)14(2)16(4)29(39-27)10-17(31)11-34-29/h13-27,30-33H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKGLZUAKKRKQLC-JGHKTXDHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19523973 "PubMed citation" is_a: CHEBI:36468 relationship: has_role CHEBI:59174 [Term] id: CHEBI:61261 name: ciguatoxin IJKLM ring fragment def: "A polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." [] synonym: "(2R,3'S,4'S,4a'R,5a'S,6a'R,8'R,9'S,11'S,12a'S,13a'R,14'S,15'S,15a'S)-9'-(hydroxymethyl)-3',4',11',14'-tetramethyloctadecahydro-3H-spiro[furan-2,2'-pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[3,2-b]oxocine]-8',15'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H42O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42O8/c1-12-8-16(11-26)24(28)32-18-10-19-21(30-17(18)9-12)14(3)20(27)23-22(31-19)13(2)15(4)25(33-23)6-5-7-29-25/h12-24,26-28H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,23-,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJQSMPHORHGHP-ZMPMLXEHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36468 relationship: has_role CHEBI:59174 is_a: CHEBI:38164 [Term] id: CHEBI:61270 name: ciguatoxin HIJKLM cyclic acetal def: "A polycyclic ether comprising a linear sequence of sequence of six trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." [] synonym: "[(4'S,4aS,5aR,7R,8aS,9aR,10S,11S,11aS,13R,14S,15S,15aR,16aS,17aR,18aS,19aR)-4',11-dihydroxy-4a,7,10,14,15-pentamethyldocosahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-13,2'-furan]-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H50O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50O12/c1-14-6-19-20(39-21-9-24-31(5,43-22(21)7-14)13-37-26(42-24)10-25(34)35)8-23-28(40-19)16(3)27(36)30-29(41-23)15(2)17(4)32(44-30)11-18(33)12-38-32/h14-24,26-30,33,36H,6-13H2,1-5H3,(H,34,35)/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26?,27+,28-,29-,30+,31+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRRGAIHPWWMUAF-OZCQQQCSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19523973 "PubMed citation" is_a: CHEBI:36468 relationship: has_role CHEBI:59174 is_a: CHEBI:59770 [Term] id: CHEBI:61273 name: ciguatoxin IJKLM cyclic acetal def: "A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." [] synonym: "[(4aR,6R,7aS,8aR,9S,10S,10aS,12R,13S,14S,14aR,15aS,16aR,17aS)-10,10a-dihydroxy-6,9,13,14-tetramethyloctadecahydro-1H,3'H-spiro[1,3-dioxino[5,4-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-12,2'-furan]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44O11/c1-13-8-17-19(35-21-12-33-23(11-22(29)30)36-18(21)9-13)10-20-24(37-17)15(3)25(31)28(32)26(38-20)14(2)16(4)27(39-28)6-5-7-34-27/h13-21,23-26,31-32H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15-,16+,17+,18-,19-,20+,21+,23?,24-,25+,26-,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCRACEMMSIEVIP-HDJBMSHGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19523973 "PubMed citation" is_a: CHEBI:36468 is_a: CHEBI:59770 relationship: has_role CHEBI:59174 [Term] id: CHEBI:61274 name: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol def: "A polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles." [] synonym: "(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12COC(CC(O)=O)O[C@@]1([H])\\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/b6-3-/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIJLRYHHAQASDW-YARZGITESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9453369 "Reaxys Registry Number" is_a: CHEBI:36468 relationship: has_role CHEBI:59174 is_a: CHEBI:59770 [Term] id: CHEBI:61275 name: ciguatoxin def: "Ciguatoxins are cyclic polyether toxins, derived from marine dinoflagellates, which are responsible for the symptoms of ciguatera poisoning. Ingestion of tropical and subtropical fin fish contaminated by ciguatoxins results in an illness characterised by neurological, cardiovascular and gastrointestinal disorders." [] synonym: "ciguatoxins" RELATED [ChEBI:] is_a: CHEBI:36468 relationship: has_role CHEBI:27026 [Term] id: CHEBI:36467 name: ciguatoxin CTX1B def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin." [] synonym: "CTX 1" RELATED [ChemIDplus:] synonym: "Ciguatoxin 1" RELATED [ChemIDplus:] synonym: "(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pacific ciguatoxin 1" RELATED [ChemIDplus:] synonym: "Ciguatoxin CTX 1" RELATED [ChemIDplus:] synonym: "CTX" RELATED [ChEBI:] synonym: "C60H86O19" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\\C=C\\[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYVRIXWNTVOIRD-LRHBOZQDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8471628 "Reaxys Registry Number" xref: Reaxys:19671490 "Reaxys Registry Number" xref: CiteXplore:19294712 "PubMed citation" xref: Beilstein:3646734 "Beilstein Registry Number" xref: CiteXplore:12429578 "PubMed citation" xref: CiteXplore:18280027 "PubMed citation" xref: ChemIDplus:11050-21-8 "CAS Registry Number" xref: CiteXplore:18348309 "PubMed citation" xref: Beilstein:5374716 "Beilstein Registry Number" xref: CiteXplore:9113373 "PubMed citation" is_a: CHEBI:61275 [Term] id: CHEBI:61250 name: brevetoxin A def: "A ciguatoxin comprising a linear sequence of ten trans-fused five-, six-, eight- and nine-membered rings." [] synonym: "Brevetoxin PbTx 1" RELATED [ChemIDplus:] synonym: "Ptychodiscus brevis toxin 1" RELATED [ChemIDplus:] synonym: "2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H70O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVIMUPHKPHTKF-HQUFVKSZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19099481 "PubMed citation" xref: CiteXplore:10604878 "PubMed citation" xref: ChemIDplus:98112-41-5 "CAS Registry Number" xref: CiteXplore:19523973 "PubMed citation" xref: KEGG COMPOUND:98112-41-5 "CAS Registry Number" xref: CiteXplore:10658333 "PubMed citation" xref: Reaxys:6266874 "Reaxys Registry Number" xref: KEGG COMPOUND:C16839 "KEGG COMPOUND" is_a: CHEBI:61275 [Term] id: CHEBI:61277 name: ciguatoxin CTX3C def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran." [] synonym: "CTX-3C" RELATED [ChemIDplus:] synonym: "Ciguatoxin 3C" RELATED [ChemIDplus:] synonym: "(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-5',12',26'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ciguatoxin CTX 3C" RELATED [ChemIDplus:] synonym: "C57H82O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFXGFCYTZARNGN-YUTMJQEESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19523973 "PubMed citation" xref: CiteXplore:16780357 "PubMed citation" xref: CiteXplore:15197105 "PubMed citation" xref: ChemIDplus:148471-85-6 "CAS Registry Number" xref: Reaxys:6172819 "Reaxys Registry Number" xref: CiteXplore:12465935 "PubMed citation" is_a: CHEBI:61275 [Term] id: CHEBI:61279 name: 51-hydroxy ciguatoxin CTX3C def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring." [] synonym: "51-hydroxy-ciguatoxin 3C" RELATED [ChEBI:] synonym: "(1'S,2R,2'S,4S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,5',12',26'-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "51-hydroxy CTX3C" RELATED [ChEBI:] synonym: "C57H82O17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTZIBNUSGFFVMD-UWUFDLAESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18846538 "PubMed citation" xref: CiteXplore:19523973 "PubMed citation" xref: Reaxys:7968684 "Reaxys Registry Number" is_a: CHEBI:61275 [Term] id: CHEBI:38163 name: organic heterotetracyclic compound synonym: "organic heterotetracyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:38303 name: azirinopyrroloindole synonym: "azirinopyrroloindoles" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38512 name: dibenzoquinolizine synonym: "dibenzoquinolizines" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38518 name: benzophenanthridine synonym: "benzophenanthridines" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38517 name: benzophenanthridine alkaloid synonym: "benzophenanthridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:38518 [Term] id: CHEBI:17183 name: sanguinarine alt_id: CHEBI:9022 alt_id: CHEBI:26601 alt_id: CHEBI:15064 def: "A benzophenanthridine alkaloid that has formula C20H14NO4." [] synonym: "13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sanguinarine" EXACT [KEGG COMPOUND:] synonym: "13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium" RELATED [ChEBI:] synonym: "C20H14NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19346183 "PubMed citation" xref: ChEMBL:111164 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2447-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C06162 "KEGG COMPOUND" is_a: CHEBI:38517 [Term] id: CHEBI:17209 name: dihydrosanguinarine alt_id: CHEBI:4584 alt_id: CHEBI:23766 alt_id: CHEBI:14161 def: "A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine." [] synonym: "dihydroavicine" RELATED [ChEBI:] synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "C20H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIUHLXZTZWTVFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11488467 "PubMed citation" xref: CiteXplore:20600683 "PubMed citation" xref: CiteXplore:19873781 "PubMed citation" xref: CiteXplore:11488455 "PubMed citation" xref: CiteXplore:20226485 "PubMed citation" xref: CiteXplore:12898646 "PubMed citation" xref: CiteXplore:20385218 "PubMed citation" xref: CiteXplore:20683512 "PubMed citation" xref: CiteXplore:19647059 "PubMed citation" xref: CiteXplore:18495316 "PubMed citation" xref: ChemIDplus:3606-45-9 "CAS Registry Number" xref: CiteXplore:19346183 "PubMed citation" xref: CiteXplore:19578993 "PubMed citation" xref: CiteXplore:18420297 "PubMed citation" xref: ChEMBL:564924 "ChEMBL COMPOUND" xref: CiteXplore:17260290 "PubMed citation" xref: CiteXplore:20686258 "PubMed citation" xref: Reaxys:48770 "Reaxys Registry Number" xref: CiteXplore:21500094 "PubMed citation" xref: CiteXplore:19629460 "PubMed citation" xref: CiteXplore:18309269 "PubMed citation" xref: KEGG COMPOUND:3606-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C05191 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 is_a: CHEBI:38517 relationship: has_role CHEBI:25212 relationship: has_role CHEBI:35718 [Term] id: CHEBI:17789 name: dihydrochelirubine alt_id: CHEBI:14145 alt_id: CHEBI:4557 alt_id: CHEBI:23734 def: "A benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10." [] synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "C21H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXUJRDPZQUCNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2213031 "PubMed citation" xref: ChEMBL:564925 "ChEMBL COMPOUND" xref: CiteXplore:20686258 "PubMed citation" xref: CiteXplore:17077972 "PubMed citation" xref: CiteXplore:IND43865777 "Agricola citation" xref: Reaxys:630924 "Reaxys Registry Number" xref: KEGG COMPOUND:C05194 "KEGG COMPOUND" xref: KEGG COMPOUND:28342-26-9 "CAS Registry Number" is_a: CHEBI:38517 relationship: has_functional_parent CHEBI:17209 relationship: has_role CHEBI:25212 [Term] id: CHEBI:18029 name: dihydromacarpine alt_id: CHEBI:23753 alt_id: CHEBI:4571 alt_id: CHEBI:14156 def: "A benzophenanthridine alkaloid that is dihydrosanguinarine bearing two methoxy substituents." [] synonym: "5,7-dimethoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "Dihydromacarpine" EXACT [KEGG COMPOUND:] synonym: "13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "C22H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTVFIUBAXAZKSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2213031 "PubMed citation" xref: Reaxys:4338795 "Reaxys Registry Number" xref: KEGG COMPOUND:C05316 "KEGG COMPOUND" xref: KEGG COMPOUND:77785-12-7 "CAS Registry Number" is_a: CHEBI:38517 relationship: has_functional_parent CHEBI:17209 [Term] id: CHEBI:15878 name: 10-hydroxydihydrosanguinarine alt_id: CHEBI:704 alt_id: CHEBI:11306 alt_id: CHEBI:19115 def: "A benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position." [] synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Hydroxydihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "C20H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UYMYPMGPARAZNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15921406 "PubMed citation" xref: Reaxys:5832685 "Reaxys Registry Number" xref: KEGG COMPOUND:C05247 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 is_a: CHEBI:38517 [Term] id: CHEBI:28954 name: fagaronine alt_id: CHEBI:4968 alt_id: CHEBI:24011 def: "A benzophenanthridine alkaloid that has formula C21H20NO4." [] synonym: "2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fagaronine" EXACT [KEGG COMPOUND:] synonym: "C21H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOKZVPUCASIEBL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:300679 "ChEMBL COMPOUND" xref: KEGG COMPOUND:52259-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C09438 "KEGG COMPOUND" is_a: CHEBI:38517 relationship: has_role CHEBI:25435 [Term] id: CHEBI:60279 name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one def: "A partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5." [] synonym: "5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H27BrN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVFRRJQWRZFDLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20832749 "PubMed citation" is_a: CHEBI:38518 relationship: has_role CHEBI:60280 [Term] id: CHEBI:38834 name: benzofurochromene synonym: "benzofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38104 [Term] id: CHEBI:16114 name: medicarpin alt_id: CHEBI:14576 alt_id: CHEBI:25177 alt_id: CHEBI:18492 def: "A benzofurochromene that has formula C16H14O4." [] synonym: "9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2c][1]benzopyran-3-ol" RELATED [ChEBI:] synonym: "C16H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2C3COc4cc(O)ccc4C3Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1322055 "Beilstein Registry Number" is_a: CHEBI:38834 relationship: has_role CHEBI:26115 [Term] id: CHEBI:6714 name: (+)-medicarpin def: "A medicarpin that has formula C16H14O4." [] synonym: "(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Medicarpin" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-9-methoxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-CZUORRHYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01729 "KEGG COMPOUND" xref: KEGG COMPOUND:33983-40-3 "CAS Registry Number" xref: Beilstein:5288261 "Beilstein Registry Number" xref: ChEMBL:522935 "ChEMBL COMPOUND" is_a: CHEBI:16114 relationship: is_enantiomer_of CHEBI:100 [Term] id: CHEBI:100 name: (-)-medicarpin def: "A medicarpin that has formula C16H14O4." [] synonym: "medicarpin" RELATED [ChemIDplus:] synonym: "(-)-Medicarpin" EXACT [KEGG COMPOUND:] synonym: "(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-BBRMVZONSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32383-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C10503 "KEGG COMPOUND" xref: ChEMBL:507156 "ChEMBL COMPOUND" xref: KEGG COMPOUND:32383-76-9 "CAS Registry Number" xref: Beilstein:1257009 "Beilstein Registry Number" is_a: CHEBI:16114 relationship: is_enantiomer_of CHEBI:6714 [Term] id: CHEBI:39265 name: dibenzonaphthyridine synonym: "dibenzonaphthyridines" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38964 name: calycanine def: "A dibenzonaphthyridine that has formula C16H10N2." [] synonym: "dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc1c3ccccc3ncc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZHOANKNVRPRGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10227 "Beilstein Registry Number" is_a: CHEBI:39265 [Term] id: CHEBI:39266 name: azatetracycloalkane synonym: "azatetracycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:39267 name: oxatetracycloalkane synonym: "oxatetracycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38104 [Term] id: CHEBI:48156 name: benzopyrrolopteridine synonym: "benzopyrrolopteridines" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:48346 name: pyrazinopyridoindole synonym: "pyrazinopyridoindoles" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:48631 name: pyridocarbazole synonym: "pyridocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:49316 name: isoquinolinonaphthyridine synonym: "isoquinolinonaphthyridines" RELATED [ChEBI:] synonym: "isoquinolinonaphthyridine" EXACT [ChEBI:] is_a: CHEBI:38163 [Term] id: CHEBI:50359 name: naphthoisochromene synonym: "naphthoisochromene" EXACT [ChEBI:] synonym: "naphthoisochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:38163 [Term] id: CHEBI:48480 name: thermorubin A def: "A naphthoisochromene that has formula C32H24O12." [] synonym: "{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acid" RELATED [ChemIDplus:] synonym: "Thermorubin" RELATED [ChemIDplus:] synonym: "C32H24O12" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=GGEDVBUCHDZLTH-MOSHPQCFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5232902 "Beilstein Registry Number" xref: ChemIDplus:37577-75-6 "CAS Registry Number" is_a: CHEBI:50359 [Term] id: CHEBI:48516 name: thermorubin def: "Antibiotic substance produced by Thermoactinomyces antibioticus." [] xref: Patent:US3300379 "Patent" xref: ChemIDplus:11006-83-0 "CAS Registry Number" xref: Patent:DE1180891 "Patent" is_a: CHEBI:25807 relationship: has_part CHEBI:48480 [Term] id: CHEBI:3170 name: brazilin def: "A red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood)." [] synonym: "Brazilin" EXACT [KEGG COMPOUND:] synonym: "Natural Red 24" RELATED [ChEBI:] synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "brasilin" RELATED [ChemIDplus:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHUTZOCTZJUKC-JKSUJKDBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09920 "KEGG COMPOUND" xref: ChEMBL:700119 "ChEMBL COMPOUND" xref: KEGG COMPOUND:474-07-7 "CAS Registry Number" xref: Beilstein:4198570 "Beilstein Registry Number" xref: ChemIDplus:474-07-7 "CAS Registry Number" is_a: CHEBI:38163 [Term] id: CHEBI:51686 name: haematoxylin def: "An organic heterotetracyclic compound that has formula C16H14O6." [] synonym: "hematoxylin" RELATED [ChemIDplus:] synonym: "hematoxilina" RELATED [ChEBI:] synonym: "7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "hematoxyline" RELATED [ChEBI:] synonym: "7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "Haematoxylin" EXACT [ChEBI:] synonym: "C16H14O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:517-28-2 "CAS Registry Number" xref: ChEMBL:1002987 "ChEMBL COMPOUND" xref: Beilstein:91399 "Beilstein Registry Number" is_a: CHEBI:38163 [Term] id: CHEBI:51684 name: (-)-haematoxylin def: "A haematoxylin that has formula C16H14O6." [] synonym: "(6aR,11bS)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-CJNGLKHVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:972271 "ChEMBL COMPOUND" xref: Beilstein:7383764 "Beilstein Registry Number" is_a: CHEBI:51686 relationship: is_enantiomer_of CHEBI:5601 [Term] id: CHEBI:5601 name: (+)-haematoxylin def: "A haematoxylin that has formula C16H14O6." [] synonym: "cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "Haematoxylin" RELATED [KEGG COMPOUND:] synonym: "hydroxybrazilin" RELATED [ChemIDplus:] synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-hematoxylin" RELATED [ChemIDplus:] synonym: "(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "hydroxybrasilin" RELATED [ChemIDplus:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-XJKSGUPXSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:590384 "ChEMBL COMPOUND" xref: KEGG COMPOUND:517-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C09931 "KEGG COMPOUND" xref: Beilstein:1688573 "Beilstein Registry Number" xref: ChemIDplus:517-28-2 "CAS Registry Number" is_a: CHEBI:51686 relationship: is_enantiomer_of CHEBI:51684 [Term] id: CHEBI:50940 name: tetracyclic antidepressant def: "An antidepressant whose molecular structure consists of four ring-like structures in a T-shape." [] synonym: "piperazinoazepine antidepressant" RELATED [ChEBI:] synonym: "tetracyclic antidepressants" RELATED [ChEBI:] synonym: "antidepresivos tetraciclicos" RELATED [ChEBI:] synonym: "antidepresivo tetraciclico" RELATED [ChEBI:] relationship: has_role CHEBI:35469 is_a: CHEBI:38163 [Term] id: CHEBI:52169 name: nile red dye def: "An organic heterotetracyclic compound that has formula C20H18N2O2." [] synonym: "9-(diethylamino)-5H-benzo[a]phenoxazin-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3c(cc(=O)c4ccccc34)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VOFUROIFQGPCGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7385-67-3 "CAS Registry Number" xref: ChEMBL:340733 "ChEMBL COMPOUND" xref: Beilstein:279110 "Beilstein Registry Number" is_a: CHEBI:38163 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52994 name: precursor Z def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system." [] synonym: "cPMP" RELATED [ChEBI:] synonym: "8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4H,6H)-dione 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWFXLXMPGSLEOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20164445 "PubMed citation" xref: CiteXplore:16632608 "PubMed citation" xref: CiteXplore:16261263 "PubMed citation" xref: CiteXplore:17236133 "PubMed citation" xref: CiteXplore:7836363 "PubMed citation" xref: CiteXplore:12571226 "PubMed citation" xref: CiteXplore:20385644 "PubMed citation" xref: CiteXplore:16669776 "PubMed citation" xref: CiteXplore:18092812 "PubMed citation" is_a: CHEBI:38163 is_a: CHEBI:38104 is_a: CHEBI:38101 relationship: is_conjugate_acid_of CHEBI:59648 [Term] id: CHEBI:53097 name: 8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system." [] synonym: "8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=BGQUKWWNQLHTIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3539912 "PubMed citation" is_a: CHEBI:38163 is_a: CHEBI:38104 is_a: CHEBI:38101 [Term] id: CHEBI:53330 name: 2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile def: "An organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions." [] synonym: "4,6-diamino-1,8-bis(trimethylsilyl)-5,9c-diazacyclopenta[jk]fluorene-2,3,7-tricarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H23N7Si2" RELATED FORMULA [ChEBI:] synonym: "C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=VFXCJFQICVRUFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11537290 "Beilstein Registry Number" is_a: CHEBI:38163 [Term] id: CHEBI:64515 name: pyranoxanthene def: "An organic heterotetracyclic compound having a skeleton comprising a pyran ring ortho-fused to a tricyclic xanthene." [] synonym: "pyranoxanthenes" RELATED [ChEBI:] is_a: CHEBI:38163 [Term] id: CHEBI:38164 name: organic heteropentacyclic compound synonym: "organic heteropentacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:16470 name: glyceollin alt_id: CHEBI:24342 alt_id: CHEBI:5444 alt_id: CHEBI:14332 def: "An organic heteropentacyclic compound that has formula C20H18O5." [] synonym: "(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyceollin" EXACT [KEGG COMPOUND:] synonym: "(-)-Glyceollin I" RELATED [KEGG COMPOUND:] synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIFYYPKWOQSCRI-AZUAARDMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1246040 "ChEMBL COMPOUND" xref: KEGG COMPOUND:57103-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C01701 "KEGG COMPOUND" is_a: CHEBI:38164 [Term] id: CHEBI:48210 name: cyclopentafurofurochromene synonym: "cyclopentafurofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38164 is_a: CHEBI:38104 [Term] id: CHEBI:22271 name: aflatoxin def: "Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins" [] synonym: "aflatoxins" RELATED [ChEBI:] relationship: has_role CHEBI:25442 is_a: CHEBI:48210 [Term] id: CHEBI:2504 name: aflatoxin B1 def: "An aflatoxin that has formula C17H12O6." [] synonym: "Aflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione" RELATED [ChemIDplus:] synonym: "(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIQSTLJSLGHID-WNWIJWBNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1178462 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1162-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C06800 "KEGG COMPOUND" xref: ChemIDplus:1162-65-8 "CAS Registry Number" is_a: CHEBI:22271 [Term] id: CHEBI:53106 name: aflatoxin B1 8,9-dihydrodiol def: "An aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis." [] synonym: "(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRZBEIPOZPNWID-MIOCFURKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75084-29-6 "CAS Registry Number" xref: Beilstein:8513204 "Beilstein Registry Number" xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:22271 relationship: has_functional_parent CHEBI:2504 [Term] id: CHEBI:30725 name: aflatoxin B1 exo-8,9-epoxide def: "An aflatoxin that has formula C17H12O7." [] synonym: "Aflatoxin B1 2,3-epoxide" RELATED [ChemIDplus:] synonym: "Aflatoxin B1 exo-8,9-oxide" RELATED [ChemIDplus:] synonym: "2,3-Epoxyaflatoxin B1" RELATED [ChemIDplus:] synonym: "Aflatoxin B1 8,9-epoxide" RELATED [ChemIDplus:] synonym: "(6aS,7aS,8aR,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Aflatoxin B1-2,3-oxide" RELATED [ChemIDplus:] synonym: "C17H12O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHBXRZGALJGBPA-IRWJRLHMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42583-46-0 "CAS Registry Number" is_a: CHEBI:22271 [Term] id: CHEBI:2505 name: 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 def: "An aflatoxin that has formula C27H29N3O13S." [] synonym: "L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Afb1-gsh conjugate" RELATED [ChemIDplus:] synonym: "aflatoxin B1 exo-8,9-epoxide-GSH" RELATED [ChEBI:] synonym: "8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "Aflatoxin B1exo-8,9-epoxide-GSH" RELATED [KEGG COMPOUND:] synonym: "Afb(1)-gsh" RELATED [ChemIDplus:] synonym: "C27H29N3O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYDBAPNRLUDIAS-GPQHGYBDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11278 "KEGG COMPOUND" xref: KEGG COMPOUND:68385-50-2 "CAS Registry Number" xref: ChemIDplus:68385-50-2 "CAS Registry Number" is_a: CHEBI:22271 [Term] id: CHEBI:48209 name: aflatoxin B2 is_a: CHEBI:22271 [Term] id: CHEBI:48626 name: pyranoindolizinoquinoline synonym: "pyranoindolizinoquinolines" RELATED [ChEBI:] is_a: CHEBI:38164 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:63632 name: topotecan alt_id: CHEBI:9634 def: "A pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks." [] synonym: "topotecanum" RELATED INN [ChemIDplus:] synonym: "9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin" RELATED [ChEBI:] synonym: "topotecane" RELATED INN [ChemIDplus:] synonym: "topotecan" RELATED INN [ChemIDplus:] synonym: "(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Topotecan" EXACT [KEGG COMPOUND:] synonym: "C23H23N3O5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCFGDBYHRUNTLO-QHCPKHFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22190039 "PubMed citation" xref: CiteXplore:22028494 "PubMed citation" xref: Reaxys:4279441 "Reaxys Registry Number" xref: DrugBank:DB01030 "DrugBank" xref: Wikipedia:Topotecan "Wikipedia" xref: CiteXplore:21910214 "PubMed citation" xref: CiteXplore:22075006 "PubMed citation" xref: CiteXplore:22136714 "PubMed citation" xref: CiteXplore:21255983 "PubMed citation" xref: ChemIDplus:123948-87-8 "CAS Registry Number" xref: CiteXplore:20574789 "PubMed citation" xref: KEGG DRUG:D08618 "KEGG DRUG" xref: CiteXplore:21352915 "PubMed citation" xref: Patent:EP321122 "Patent" xref: KEGG COMPOUND:123948-87-8 "CAS Registry Number" xref: KEGG COMPOUND:C11158 "KEGG COMPOUND" is_a: CHEBI:48626 relationship: has_role CHEBI:50276 relationship: has_role CHEBI:35610 [Term] id: CHEBI:30622 name: dipyridophenazine def: "An organic heteropentacyclic compound that has formula C18H10N4." [] synonym: "dipyrido[3,2-a:2',3'-c]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "dppz" RELATED [ChEBI:] synonym: "C18H10N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVQAWSJMUYMNQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:681298 "Gmelin Registry Number" is_a: CHEBI:38164 [Term] id: CHEBI:51248 name: Alexa Fluor 594 synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51249 name: Alexa Fluor 594 meta-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 594." [] synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)" RELATED InChI [ChEBI:] synonym: "InChIKey=KWHCBZDWVYWWLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51248 [Term] id: CHEBI:51250 name: Alexa Fluor 594 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594." [] synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)" RELATED InChI [ChEBI:] synonym: "InChIKey=KJIGIGGGBKHAAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51248 [Term] id: CHEBI:51760 name: Alexa Fluor 546 def: "An organic heteropentacyclic compound that has formula C44H46Cl3N4NaO14S3." [] synonym: "Alexa Fluor 546 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "sodium 6-(2-carboxy-3,4,6-trichloro-5-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]thio}phenyl)-2,2,4,8,10,10-hexamethyl-3,4,5a,8,9,10,11,12a-octahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-12,14-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H46Cl3N4NaO14S3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Na+].CC1CC(C)(C)Nc2c1cc1c(Oc3c(c4=NC(C)(C)CC(C)c4cc3=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)c(Cl)c(Cl)c1C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAINTDRBUHCDPZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51766 name: Alexa Fluor 568 synonym: "Alexa Fluor 568 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51767 name: Alexa Fluor 568 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 568." [] synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)" RELATED InChI [ChEBI:] synonym: "InChIKey=KBWNZHUGGRDAEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51766 [Term] id: CHEBI:51768 name: Alexa Fluor 568 ortho-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 568." [] synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" RELATED [ChEBI:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)" RELATED InChI [ChEBI:] synonym: "InChIKey=DJLBKHHGFYXTRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51766 [Term] id: CHEBI:52112 name: DND-153 dye def: "An organic heteropentacyclic compound that has formula C22H20N4O." [] synonym: "LysoSensor Green DND-153" RELATED [ChEBI:] synonym: "3-{[2-(dimethylamino)ethyl]amino}-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H20N4O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20N4O/c1-25(2)13-12-23-17-11-10-15-20-14(17)6-5-7-16(20)22(27)26-19-9-4-3-8-18(19)24-21(15)26/h3-11,23H,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRLCJQODZGYDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52128 name: benzofurofurochromene synonym: "benzofurofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:38164 [Term] id: CHEBI:52130 name: benzofuropyranochromene is_a: CHEBI:38104 is_a: CHEBI:38164 [Term] id: CHEBI:52127 name: (-)-glyceollin II alt_id: CHEBI:91 alt_id: CHEBI:52085 def: "A benzofuropyranochromene that has formula C20H18O5." [] synonym: "(7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Glyceollin II" EXACT [KEGG COMPOUND:] synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJVLBCETGUEBO-AZUAARDMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67314-98-1 "CAS Registry Number" xref: Beilstein:1664105 "Beilstein Registry Number" xref: SUBMITTER:C10422 "KEGG COMPOUND" xref: SUBMITTER:67314-98-1 "CAS Registry Number" is_a: CHEBI:52130 [Term] id: CHEBI:52086 name: glyceollin III def: "A benzofuropyranochromene that has formula C20H18O5." [] synonym: "(2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIYTVBARXCVVHZ-RYGJVYDSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61080-23-7 "CAS Registry Number" xref: SUBMITTER:C15511 "KEGG COMPOUND" xref: SUBMITTER:61080-23-7 "CAS Registry Number" is_a: CHEBI:52130 [Term] id: CHEBI:52711 name: CellTracker red CMTPX def: "A fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52713 name: CellTracker red CMTPX 5-isomer def: "The 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] synonym: "5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)28-14-13-27(15-31(28)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=SRYMYEOAINPJDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52711 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52716 name: CellTracker red CMTPX 6-isomer def: "The 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] synonym: "4-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)31-15-27(13-14-28(31)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=BFKXVYPQJDQWTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52711 relationship: has_role CHEBI:51217 [Term] id: CHEBI:64531 name: fumitremorgin B def: "An organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate." [] synonym: "(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Lanosulin" RELATED [ChemIDplus:] synonym: "C27H33N3O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEIYXEFMCIRZHC-MWGWWEMPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6626168 "PubMed citation" xref: CiteXplore:8721621 "PubMed citation" xref: CiteXplore:16345234 "PubMed citation" xref: CiteXplore:10095931 "PubMed citation" xref: Reaxys:905336 "Reaxys Registry Number" xref: CiteXplore:22409377 "PubMed citation" xref: CiteXplore:18683158 "PubMed citation" xref: CiteXplore:19373974 "PubMed citation" xref: CiteXplore:9388887 "PubMed citation" xref: ChemIDplus:12626-17-4 "CAS Registry Number" xref: CiteXplore:2881766 "PubMed citation" xref: CiteXplore:8698634 "PubMed citation" xref: CiteXplore:19763315 "PubMed citation" xref: CiteXplore:1155935 "PubMed citation" is_a: CHEBI:38164 is_a: CHEBI:38958 relationship: has_role CHEBI:25442 [Term] id: CHEBI:38165 name: organic heterooctacyclic compound synonym: "organic heterooctacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 [Term] id: CHEBI:38101 name: organonitrogen heterocyclic compound def: "Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms." [] synonym: "organonitrogen heterocyclic compounds" RELATED [ChEBI:] synonym: "heterocyclic organonitrogen compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:35352 [Term] id: CHEBI:38077 name: polypyrrole def: "A compound composed of two or more pyrrole units." [] synonym: "polypyrroles" RELATED [ChEBI:] synonym: "PPys" RELATED [ChEBI:] synonym: "poly(pyrrole)s" RELATED [ChEBI:] xref: Beilstein:8538310 "Beilstein Registry Number" is_a: CHEBI:38101 [Term] id: CHEBI:36317 name: tripyrrole synonym: "tripyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 [Term] id: CHEBI:36320 name: tripyrrin def: "A tripyrrole that has formula C14H11N3." [] synonym: "2,5-bis(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "tripyrrin" EXACT [JCBN:] synonym: "C14H11N3" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQURRFBHIHZJDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36317 [Term] id: CHEBI:51590 name: cyclic tripyrrole synonym: "cyclic tripyrroles" RELATED [ChEBI:] is_a: CHEBI:47882 is_a: CHEBI:36317 [Term] id: CHEBI:51589 name: subphthalocyanines def: "Compounds containing a subphthalocyanine skeleton." [] is_a: CHEBI:51590 [Term] id: CHEBI:51587 name: subphthalocyanine def: "A cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines." [] synonym: "(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H14N6" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMJMHCXAGMRGBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51589 relationship: is_conjugate_acid_of CHEBI:51591 [Term] id: CHEBI:51591 name: subphthalocyaninate(2-) def: "A subphthalocyanine that has formula C24H12N6." [] synonym: "(1Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1,3(30),4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-28,29-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H12N6" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3nc(nc4[n-]c(nc5[n-]c(n3)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H12N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GOPACOBFGLQZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11082766 "Beilstein Registry Number" is_a: CHEBI:51589 relationship: is_conjugate_base_of CHEBI:51587 [Term] id: CHEBI:51595 name: chloro(subphthalocyaninato)boron def: "A subphthalocyanine that has formula C24H12BClN6." [] synonym: "chloro[2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenato(2-)-kappa(3)N(28),N(29),N(30)]boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H12BClN6" RELATED FORMULA [ChEBI:] synonym: "Cl[B-]12n3c4N=C5c6ccccc6C(N=c6n1c(=Nc3c1ccccc41)c1ccccc61)=[N+]25" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H12BClN6/c26-25-30-19-13-7-1-2-8-14(13)20(30)28-22-17-11-5-6-12-18(17)24(32(22)25)29-23-16-10-4-3-9-15(16)21(27-19)31(23)25/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMCAOQCUJYBTFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11082757 "Beilstein Registry Number" xref: Gmelin:449395 "Gmelin Registry Number" is_a: CHEBI:51589 [Term] id: CHEBI:36316 name: dipyrrole synonym: "dipyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 [Term] id: CHEBI:36319 name: dipyrromethane def: "A dipyrrole that has formula C9H10N2." [] synonym: "dipyrrylmethane" RELATED [JCBN:] synonym: "di-2-pyrrolylmethane" RELATED [NIST Chemistry WebBook:] synonym: "5,10-dihydrodipyrrin" RELATED [JCBN:] synonym: "di(1H-pyrrol-2-yl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-methylenebis(1H-pyrrole)" RELATED [ChEBI:] synonym: "pyrromethane" RELATED [JCBN:] synonym: "dipyrromethane" EXACT [JCBN:] synonym: "2,2'-dipyrrolylmethane" RELATED [JCBN:] synonym: "C9H10N2" RELATED FORMULA [ChEBI:] synonym: "C(c1ccc[nH]1)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PBTPREHATAFBEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1443173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21211-65-4 "CAS Registry Number" xref: Beilstein:124440 "Beilstein Registry Number" is_a: CHEBI:36316 [Term] id: CHEBI:36749 name: dipyrrins def: "Compounds containing two pyrrole rings linked through a methine group (-CH=)." [] synonym: "dipyrrins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36316 [Term] id: CHEBI:36318 name: dipyrrin def: "A dipyrrin thst consists of pyrrole bearing a pyrrol-2-ylidenemethyl substituent at the 2-position." [] synonym: "2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "dipyrromethene" RELATED [JCBN:] synonym: "dipyrrin" EXACT [JCBN:] synonym: "pyrromethene" RELATED [JCBN:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36749 [Term] id: CHEBI:36376 name: cis-dipyrrin def: "The cis-isomer of dipyrrin." [] synonym: "2-[(Z)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(c1ccc[nH]1)=C1/C=CC=N/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-CLFYSBASSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:956789 "Beilstein Registry Number" is_a: CHEBI:36318 [Term] id: CHEBI:36377 name: trans-dipyrrin def: "The trans-isomer of dipyrrin." [] synonym: "2-[(E)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(c1ccc[nH]1)=C1\\C=CC=N\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4377431 "Beilstein Registry Number" is_a: CHEBI:36318 [Term] id: CHEBI:47038 name: pentapyrrole synonym: "pentapyrroles" RELATED [ChEBI:] is_a: CHEBI:38077 [Term] id: CHEBI:47883 name: cyclic pentapyrrole synonym: "cyclic pentapyrroles" RELATED [ChEBI:] synonym: "macrocyclic pentapyrrole" RELATED [ChEBI:] synonym: "macrocyclic pentapyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47038 is_a: CHEBI:47882 [Term] id: CHEBI:50286 name: sapphyrins is_a: CHEBI:47883 [Term] id: CHEBI:50287 name: substituted sapphyrin synonym: "substituted sapphyrins" RELATED [ChEBI:] synonym: "substituted sapphyrin" EXACT [ChEBI:] is_a: CHEBI:50286 [Term] id: CHEBI:50285 name: sapphyrin PCI-2000 def: "A substituted sapphyrin that has formula C44H57N5O2." [] synonym: "3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H57N5O2" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCO)c5C)c(CC)c4CC)c(C)c3CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NFNGZBCPFBLZOS-AGQGTFHDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8822047 "Beilstein Registry Number" is_a: CHEBI:50287 [Term] id: CHEBI:50288 name: sapphyrin PCI-2051 def: "A substituted sapphyrin that has formula C74H115N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H115N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-" RELATED InChI [ChEBI:] synonym: "InChIKey=ODODIHYPNIFHFG-VMJTVULPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 relationship: has_functional_parent CHEBI:50285 [Term] id: CHEBI:50289 name: sapphyrin PCI-2050 def: "A substituted sapphyrin that has formula C72H111N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H111N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-" RELATED InChI [ChEBI:] synonym: "InChIKey=NQHACGPFRLPMPV-NBYSHALXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:50290 name: sapphyrin PCI-2052 def: "A substituted sapphyrin that has formula C70H107N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-3,4,8,19,23,24-hexamethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H107N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXLRAQSZKDFWSI-QDQPLYFISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:50291 name: sapphyrin PCI-2053 def: "A substituted sapphyrin that has formula C66H99N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H99N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4ccc([nH]4)c4ccc(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)[nH]4)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H99N7O16/c1-9-53-54(10-2)62-48-64-56(14-12-24-89-66(75)73(21-27-82-39-43-86-35-31-78-7)22-28-83-40-44-87-36-32-79-8)50(4)60(70-64)46-52-16-18-58(68-52)57-17-15-51(67-57)45-59-49(3)55(63(69-59)47-61(53)71-62)13-11-23-88-65(74)72(19-25-80-37-41-84-33-29-76-5)20-26-81-38-42-85-34-30-77-6/h15-18,45-48,67-68,71H,9-14,19-44H2,1-8H3/b51-45-,52-46-,58-57-,59-45-,60-46-,61-47-,62-48-,63-47-,64-48-" RELATED InChI [ChEBI:] synonym: "InChIKey=SJKBHZFWKUDPHS-IABNOPMVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:36779 name: sapphyrin def: "A cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage." [] synonym: "sapphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "(6Z,11Z,15Z,20Z)-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H17N5" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25,28-29H/b15-11-,16-12-,17-11-,18-12-,19-13-,20-14-,21-13-,22-14-,24-23-" RELATED InChI [ChEBI:] synonym: "InChIKey=COFLCBMDHTVQRA-DABHNVCVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7662683 "Reaxys Registry Number" xref: CiteXplore:22070570 "PubMed citation" xref: Beilstein:7662683 "Beilstein Registry Number" is_a: CHEBI:50286 [Term] id: CHEBI:51604 name: superphthalocyanines def: "Compounds containing a superphthalocyanine skeleton." [] is_a: CHEBI:47883 [Term] id: CHEBI:51597 name: superphthalocyanine def: "A cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines." [] synonym: "(2Z,11Z,19Z,28Z,38Z)-2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaene" EXACT IUPAC_NAME [IUPAC:] synonym: "4(2)H-2,4,6,8,10-pentaaza-1,3,5,7,9(1,3)-pentaisoindolacyclodecaphane-1,3,5,8,10-pentaene" RELATED [ChEBI:] synonym: "C40H22N10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H22N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-20H,(H2,41,42,43,44,45,46,47,48,49,50)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZZFXPOFKWSOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1203290 "Reaxys Registry Number" xref: Beilstein:1203290 "Beilstein Registry Number" is_a: CHEBI:51604 [Term] id: CHEBI:51605 name: dioxo(superphthalocyaninato)uranium def: "A superphthalocyanine that has formula C40H20N10O2U." [] synonym: "[2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaenato(2-)-kappa(5)N(46),N(47),N(48),N(49),N(50)](dioxo)uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H20N10O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U]1234(=O)[N]5=C6N=C7c8ccccc8C(N=c8n1c(=NC1=[N]2C(=Nc2n3c(N=C5c3ccccc63)c3ccccc23)c2ccccc12)c1ccccc81)=[N]47" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H20N10.2O.U/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31;;;/h1-20H;;;/q-2;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MRDAZJLXZHKBHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:87420 "Gmelin Registry Number" is_a: CHEBI:51604 is_a: CHEBI:37587 [Term] id: CHEBI:47882 name: cyclic polypyrrole synonym: "polypyrrole macrocycles" RELATED [ChEBI:] synonym: "macrocyclic polypyrroles" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic polypyrroles" RELATED [ChEBI:] is_a: CHEBI:38077 [Term] id: CHEBI:47884 name: expanded porphyrin is_a: CHEBI:47882 [Term] id: CHEBI:47035 name: A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) def: "An expanded porphyrin that has formula C82H72N4." [] synonym: "(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C82H72N4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+" RELATED InChI [ChEBI:] synonym: "InChIKey=LRCARASSIHYXNY-PNIUQBLJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47884 [Term] id: CHEBI:50181 name: texaphyrin def: "A class of synthetic expanded porphyrins with a 22 pi-electron aromatic system. They are named after the state of Texas where these compounds were first synthesised." [] synonym: "texaphyrins" RELATED [ChEBI:] synonym: "Texas-size porphyrins" RELATED [ChEBI:] is_a: CHEBI:47884 [Term] id: CHEBI:50179 name: metallotexaphyrin synonym: "metallotexaphyrin" EXACT [Patent:] synonym: "metallotexaphyrins" RELATED [ChEBI:] xref: Patent:EP1576015 "Patent" xref: Patent:US2007287829 "Patent" is_a: CHEBI:50181 [Term] id: CHEBI:50161 name: motexafin gadolinium def: "A metallotexaphyrin that has formula C52H72GdN5O14." [] synonym: "Xcytrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "MGd" RELATED [ChEBI:] synonym: "gadolinium texaphyrin" RELATED [ChemIDplus:] synonym: "Gd-Tex" RELATED [ChemIDplus:] synonym: "Gd texaphyrin" RELATED [ChemIDplus:] synonym: "(PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium" RELATED [ChemIDplus:] synonym: "C52H72GdN5O14" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VAZLWPAHMORDGR-WRIGXHCHSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1760576 "Gmelin Registry Number" xref: Gmelin:1458776 "Gmelin Registry Number" xref: Beilstein:10643305 "Beilstein Registry Number" xref: ChemIDplus:246252-06-2 "CAS Registry Number" xref: Patent:US2005159401 "Patent" xref: CiteXplore:17112739 "PubMed citation" is_a: CHEBI:35730 is_a: CHEBI:50179 [Term] id: CHEBI:50162 name: motexafin gadolinium hydrate def: "A gadolinium coordination entity that has formula C52H74GdN5O15." [] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(acetato-O)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-N(1),N(18),N(23),N(24),N(25))gadolinium hydrate" RELATED [ChemIDplus:] synonym: "PCI-0120" RELATED [ChemIDplus:] synonym: "C52H74GdN5O15" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=KHDBHVDCUGRVLA-IOYKFIIZSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156436-89-4 "CAS Registry Number" is_a: CHEBI:35730 relationship: has_part CHEBI:50161 [Term] id: CHEBI:53263 name: poly(pyrrole-2,5,-diyl) def: "A polymer composed of repeating unsubstitutued pyrrole units connected at the 2- and 5-positions." [] synonym: "poly(1H-pyrrole-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "PPy" RELATED [SUBMITTER:] synonym: "polypyrrole" RELATED [SUBMITTER:] synonym: "poly(pyrrole)" RELATED [SUBMITTER:] synonym: "(C4H3N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:38077 [Term] id: CHEBI:35624 name: azaspiro compound def: "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle." [] synonym: "azaspiro compound" EXACT [ChEBI:] synonym: "azaspiro compounds" RELATED [ChEBI:] is_a: CHEBI:33599 is_a: CHEBI:38101 [Term] id: CHEBI:7579 name: (6S,7R)-2-azaspiro[5.5]undecan-7-ol def: "An azaspiro compound that has formula C10H19NO." [] synonym: "(6S,7R)-2-azaspiro[5.5]undecan-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitramine" RELATED [KEGG COMPOUND:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CCCC[C@@]11CCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POCJOGNVFHPZNS-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10163 "KEGG COMPOUND" xref: KEGG COMPOUND:49620-06-6 "CAS Registry Number" xref: Beilstein:5241406 "Beilstein Registry Number" is_a: CHEBI:35624 [Term] id: CHEBI:18282 name: nucleobase alt_id: CHEBI:25598 alt_id: CHEBI:13873 alt_id: CHEBI:2995 is_a: CHEBI:38101 [Term] id: CHEBI:48046 name: salinosporamide def: "Family of cytotoxic secondary metabolites produced by the marine actinomycete Salinispora tropica." [] synonym: "salinosporamide" EXACT [ChEBI:] synonym: "salinosporamides" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:48045 name: salinosporamide A def: "A salinosporamide that has formula C15H20ClNO4." [] synonym: "(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20ClNO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGWSFRIPKNWYAO-SHTIJGAHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9349224 "Beilstein Registry Number" xref: ChEMBL:422351 "ChEMBL COMPOUND" is_a: CHEBI:48046 [Term] id: CHEBI:48047 name: salinosporamide B def: "A salinosporamide that has formula C15H21NO4." [] synonym: "(1R,4R,5S)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CC)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJZQKFFYIGMCI-SHTIJGAHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10184414 "Beilstein Registry Number" xref: ChEMBL:422078 "ChEMBL COMPOUND" is_a: CHEBI:48046 [Term] id: CHEBI:48048 name: salinosporamide C def: "A salinosporamide that has formula C14H18ClNO3." [] synonym: "(4aR,8aS,9S,9aR)-2-(2-chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSKWKCUUZBBJFE-LOWDOPEQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48046 [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI:] is_a: CHEBI:24531 is_a: CHEBI:38101 [Term] id: CHEBI:50264 name: thiazide def: "Heterocyclic compound with sulfur and nitrogen in the ring." [] synonym: "tiazidas" RELATED [ChEBI:] synonym: "Thiazides" RELATED [ChEBI:] is_a: CHEBI:38106 is_a: CHEBI:38101 [Term] id: CHEBI:50265 name: benzothiadiazine def: "Heterocyclic compound of a ring with sulfur and two nitrogen atoms fused to a benzene ring. Members inhibit sodium-potassium-chloride symporters and are used as diuretics." [] synonym: "Benzothiadiazines" RELATED [ChEBI:] synonym: "benzothiadiazines" RELATED [ChEBI:] is_a: CHEBI:50264 [Term] id: CHEBI:4495 name: diazoxide alt_id: CHEBI:6046 def: "A benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies." [] synonym: "Diazoxide" EXACT [KEGG COMPOUND:] synonym: "diazoxide" RELATED INN [ChemIDplus:] synonym: "diazoxidum" RELATED INN [ChemIDplus:] synonym: "Diazossido" RELATED [ChemIDplus:] synonym: "7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "diazoxido" RELATED INN [ChemIDplus:] synonym: "Eudemine" RELATED BRAND_NAME [DrugBank:] synonym: "C8H7ClN2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06949 "KEGG COMPOUND" xref: CiteXplore:20950601 "PubMed citation" xref: ChemIDplus:364-98-7 "CAS Registry Number" xref: Wikipedia:Diazoxide "Wikipedia" xref: Reaxys:523907 "Reaxys Registry Number" xref: CiteXplore:18191077 "PubMed citation" xref: CiteXplore:12039709 "PubMed citation" xref: ChEMBL:464859 "ChEMBL COMPOUND" xref: CiteXplore:16740260 "PubMed citation" xref: CiteXplore:21693179 "PubMed citation" xref: CiteXplore:15319354 "PubMed citation" xref: CiteXplore:22047130 "PubMed citation" xref: CiteXplore:21538163 "PubMed citation" xref: CiteXplore:20828743 "PubMed citation" xref: Patent:US3345365 "Patent" xref: Beilstein:523907 "Beilstein Registry Number" xref: KEGG DRUG:D00294 "KEGG DRUG" xref: CiteXplore:16777075 "PubMed citation" xref: DrugBank:DB01119 "DrugBank" xref: CiteXplore:11014217 "PubMed citation" xref: Patent:US2986573 "Patent" xref: Patent:DE723278 "Patent" relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38633 is_a: CHEBI:50265 is_a: CHEBI:35850 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:64338 [Term] id: CHEBI:3640 name: chlorothiazide alt_id: CHEBI:162615 def: "4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension." [] synonym: "chlorothiazide" RELATED INN [ChemIDplus:] synonym: "clorotiazida" RELATED INN [ChemIDplus:] synonym: "Chlorothiazide" EXACT [KEGG COMPOUND:] synonym: "6-chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorothiazidum" RELATED INN [ChemIDplus:] synonym: "6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide" RELATED [ChEMBL:] synonym: "C7H6ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07461 "KEGG COMPOUND" xref: Patent:US2809194 "Patent" xref: DrugBank:DB00880 "DrugBank" xref: KEGG COMPOUND:58-94-6 "CAS Registry Number" xref: Wikipedia:Chlorothiazide "Wikipedia" xref: KEGG DRUG:D00519 "KEGG DRUG" xref: Beilstein:1084805 "Beilstein Registry Number" xref: ChemIDplus:58-94-6 "CAS Registry Number" xref: NIST Chemistry WebBook:58-94-6 "CAS Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:2160536 "PubMed citation" xref: ChEMBL:3712385 "PubMed citation" is_a: CHEBI:50265 relationship: has_role CHEBI:35498 relationship: has_role CHEBI:35674 [Term] id: CHEBI:31448 name: cyclothiazide alt_id: CHEBI:47361 alt_id: CHEBI:598653 def: "3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema." [] synonym: "Cyclothiazide" EXACT [KEGG COMPOUND:] synonym: "6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "ciclotiazida" RELATED INN [ChemIDplus:] synonym: "cyclothiazidum" RELATED INN [ChemIDplus:] synonym: "3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclothiazide" RELATED INN [ChemIDplus:] synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "C14H16ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H16ClN3O4S2" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)" RELATED InChI [ChEBI:] synonym: "InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12685 "KEGG COMPOUND" xref: ChemIDplus:2259-96-3 "CAS Registry Number" xref: ChEMBL:192458 "ChEMBL COMPOUND" xref: Beilstein:722843 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2259-96-3 "CAS Registry Number" xref: Wikipedia:Cyclothiazide "Wikipedia" xref: DrugBank:DB00606 "DrugBank" xref: Patent:US3275625 "Patent" xref: KEGG COMPOUND:2259-96-3 "CAS Registry Number" xref: KEGG DRUG:D01256 "KEGG DRUG" xref: PDBeChem:CYZ "PDBeChem" xref: ChEMBL:19338354 "PubMed citation" is_a: CHEBI:50265 relationship: has_role CHEBI:35498 relationship: has_role CHEBI:35674 [Term] id: CHEBI:50896 name: azabicycloalkene synonym: "azabicycloalkenes" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:50946 name: aziridinium ion def: "Compounds containing an aziridine ring that contains a quaternary nitrogen atom." [] synonym: "aziridinium ions" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:50947 name: 1,1-dimethylaziridinium def: "An aziridinium ion that has formula C4H10N." [] synonym: "1,1-dimethylaziridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNPYZRNUMNPTAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4124636 "Beilstein Registry Number" is_a: CHEBI:50946 [Term] id: CHEBI:51361 name: benzotriazines def: "Compounds based on a fused triazine and benzene ring skeleton." [] is_a: CHEBI:38101 [Term] id: CHEBI:50511 name: bipyridines def: "Compounds containing a bipyridine group." [] synonym: "bipyridyls" RELATED [ChEBI:] is_a: CHEBI:36820 is_a: CHEBI:38101 [Term] id: CHEBI:35545 name: bipyridine synonym: "Bipyridin" RELATED [ChEBI:] synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "bipyridyl" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50511 [Term] id: CHEBI:30351 name: 2,2'-bipyridine def: "A bipyridine that has formula C10H8N2." [] synonym: "alpha,alpha'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dipyridine" RELATED [ChemIDplus:] synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-bipyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "bpy" RELATED [IUPAC:] synonym: "2,2'-Bipyridin" RELATED [ChemIDplus:] synonym: "2,2'-dipyridyl" RELATED [ChemIDplus:] synonym: "alpha,alpha'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-bipyridyl" RELATED [IUPAC:] synonym: "alpha,alpha'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(nc1)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROFVEXUMMXZLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:936807 "Gmelin Registry Number" xref: Beilstein:113089 "Beilstein Registry Number" xref: NIST Chemistry WebBook:366-18-7 "CAS Registry Number" xref: ChemIDplus:366-18-7 "CAS Registry Number" xref: Gmelin:3720 "Gmelin Registry Number" xref: ChEMBL:154714 "ChEMBL COMPOUND" is_a: CHEBI:35545 [Term] id: CHEBI:52931 name: tris(2,2'-bipyridine)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units." [] synonym: "tris(2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:] synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C10H8N2.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNVRWFFXWFXICS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35733 relationship: has_part CHEBI:30351 relationship: has_role CHEBI:51217 [Term] id: CHEBI:30985 name: 4,4'-bipyridine def: "A bipyridine that has formula C10H8N2." [] synonym: "4,4-Bipyridin" RELATED [ChEBI:] synonym: "4,4'-bipyridyl" RELATED [ChemIDplus:] synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "4,4'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "gamma,gamma'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma,gamma'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-bpy" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc(ccn1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWVTWFVJZLCBMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3759 "Gmelin Registry Number" xref: ChemIDplus:553-26-4 "CAS Registry Number" xref: ChEMBL:898452 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:553-26-4 "CAS Registry Number" xref: Beilstein:113176 "Beilstein Registry Number" is_a: CHEBI:35545 [Term] id: CHEBI:6339 name: etoricoxib alt_id: CHEBI:106706 def: "A member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively." [] synonym: "5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine" RELATED [ChemIDplus:] synonym: "Etoricoxib" EXACT [KEGG COMPOUND:] synonym: "5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "etoricoxib" RELATED INN [ChemIDplus:] synonym: "L791456" RELATED [KEGG COMPOUND:] synonym: "5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl" RELATED [ChEMBL:] synonym: "5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine" RELATED [ChEMBL:] synonym: "ETORICOXIB" EXACT [ChEMBL:] synonym: "C18H15ClN2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11718 "KEGG COMPOUND" xref: KEGG COMPOUND:202409-33-4 "CAS Registry Number" xref: KEGG DRUG:D03710 "KEGG DRUG" xref: DrugBank:DB01628 "DrugBank" xref: ChemIDplus:202409-33-4 "CAS Registry Number" xref: ChEMBL:15239665 "PubMed citation" xref: ChEMBL:11327589 "PubMed citation" xref: ChEMBL:15916445 "PubMed citation" xref: ChEMBL:15454242 "PubMed citation" xref: ChEMBL:14761182 "PubMed citation" is_a: CHEBI:35850 is_a: CHEBI:50511 is_a: CHEBI:36683 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:35475 [Term] id: CHEBI:51562 name: bisoxazole is_a: CHEBI:36820 is_a: CHEBI:38101 [Term] id: CHEBI:51544 name: BMY 45778 def: "A bisoxazole that has formula C26H18N2O5." [] synonym: "Bmy 45778" EXACT [ChemIDplus:] synonym: "Bmy-45778" RELATED [ChemIDplus:] synonym: "[3-(4,5-diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H18N2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)" RELATED InChI [ChEBI:] synonym: "InChIKey=DSRSEEYZGWTODH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6671146 "Beilstein Registry Number" xref: ChemIDplus:152575-66-1 "CAS Registry Number" xref: ChEMBL:310294 "ChEMBL COMPOUND" is_a: CHEBI:51562 relationship: has_role CHEBI:51577 [Term] id: CHEBI:51877 name: bisindole def: "A compound containing two indole units." [] synonym: "bisindoles" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:51879 name: bisindole alkaloid def: "An alkaloid containing a bisindole skeleton." [] synonym: "bisindole alkaloids" RELATED [ChEBI:] is_a: CHEBI:51877 is_a: CHEBI:22315 [Term] id: CHEBI:53789 name: benzopyridine is_a: CHEBI:38101 [Term] id: CHEBI:59700 name: sexipyridines is_a: CHEBI:38101 [Term] id: CHEBI:59701 name: linear sexipyridine def: "A ring assembly comprised of six linked pyridine units." [] synonym: "linear sexipyridines" RELATED [ChEBI:] is_a: CHEBI:59700 is_a: CHEBI:36820 [Term] id: CHEBI:59703 name: 2,2':6',2'':6'',2''':6''',2'''':6'''',2'''''-sexipyridine def: "A linear sexipyridine in which six unsubstituted pyridine units are linked by five 2:6'-linkages." [] synonym: "[2,2':6',2'':6'',2''':6''',2'''':6'''',2''''']sexipyridine" RELATED [ChEBI:] synonym: "1(2),2(2):2(6),3(2):3(6),4(2):4(6),5(2):5(6),6(2)-sexipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H20N6" RELATED FORMULA [ChEBI:] synonym: "c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H20N6/c1-3-19-31-21(9-1)23-11-5-13-25(33-23)27-15-7-17-29(35-27)30-18-8-16-28(36-30)26-14-6-12-24(34-26)22-10-2-4-20-32-22/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=QLHCXTDRHLNCEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:60231 "Beilstein Registry Number" is_a: CHEBI:59701 [Term] id: CHEBI:59702 name: cyclic sexipyridine def: "An azamacrocyle comprised of six linked pyridine units." [] synonym: "cyclic sexipyridines" RELATED [ChEBI:] is_a: CHEBI:59700 is_a: CHEBI:52898 [Term] id: CHEBI:59704 name: sexipyridine def: "A cyclic sexipyridine in which six unsubstituted pyridine units are linked by six 2:6'-linkages" [] synonym: "18[(2,6)Pyridino6coronand-6]" RELATED [ChEBI:] synonym: "31,32,33,34,35,36-hexaazaheptacyclo[25.3.1.1(2,6).1(7,11).1(12,16).1(17,21).1(22,26)]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18N6" RELATED FORMULA [ChEBI:] synonym: "c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIRQOHKSVLYPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5653292 "Beilstein Registry Number" is_a: CHEBI:59702 [Term] id: CHEBI:59933 name: polypyrrane def: "A compound containing pyrrole rings connected by methylene units." [] synonym: "polypyrranes" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:59934 name: tripyrrane def: "A compound containing three pyrrole rings connected by methylene units." [] synonym: "5,10,15,17-tetrahydrotripyrrins" EXACT IUPAC_NAME [IUPAC:] synonym: "tripyrranes" RELATED [ChEBI:] xref: CiteXplore:19048138 "PubMed citation" is_a: CHEBI:59933 [Term] id: CHEBI:61880 name: benzopyridoquinolizidine derivative def: "Any compound derived from a benzopyridoquinolizidine." [] synonym: "benzopyridoquinolizidine derivatives" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:62826 name: pyrazolopyrazole def: "A class of heterobicyclic compound each of which contains two ortho-fused pyrazole rings." [] synonym: "pyrazolopyrazoles" RELATED [ChEBI:] is_a: CHEBI:33672 is_a: CHEBI:38101 [Term] id: CHEBI:62825 name: monobromobimane def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position." [] synonym: "Bromobimane" RELATED [ChemIDplus:] synonym: "MBBR" RELATED [ChemIDplus:] synonym: "Bimane monobromide" RELATED [ChEBI:] synonym: "3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11BrN2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AHEWZZJEDQVLOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21815068 "PubMed citation" xref: CiteXplore:21228815 "PubMed citation" xref: ChEMBL:1160977 "ChEMBL COMPOUND" xref: Reaxys:4186557 "Reaxys Registry Number" xref: MetaCyc:CPD1G-159 "MetaCyc" xref: CiteXplore:21780308 "PubMed citation" xref: CiteXplore:21126841 "PubMed citation" xref: CiteXplore:21561813 "PubMed citation" xref: CiteXplore:3544950 "PubMed citation" xref: CiteXplore:15013008 "PubMed citation" xref: CiteXplore:15056859 "PubMed citation" xref: CiteXplore:21276849 "PubMed citation" xref: ChemIDplus:71418-44-5 "CAS Registry Number" xref: Wikipedia:Bromobimane "Wikipedia" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:62826 [Term] id: CHEBI:52158 name: monochlorobimane def: "A pyrazolopyrazole that has formula C10H11ClN2O2." [] synonym: "3-(chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "NSC602733" RELATED [ChEBI:] synonym: "C10H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUIPVTCEECPFIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76421-73-3 "CAS Registry Number" xref: Beilstein:4440901 "Beilstein Registry Number" is_a: CHEBI:36683 relationship: has_role CHEBI:51217 is_a: CHEBI:62826 [Term] id: CHEBI:62827 name: dibromobimane def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5." [] synonym: "syn-(bromomethyl,methyl)bimane" RELATED [ChEBI:] synonym: "dBBr" RELATED [ChEBI:] synonym: "3,5-bis(bromomethyl)-2,6-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Br2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CBr)n2c(CBr)c(C)c(=O)n2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10Br2N2O2/c1-5-7(3-11)13-8(4-12)6(2)10(16)14(13)9(5)15/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSIYFMVMZXJKSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21228815 "PubMed citation" xref: CiteXplore:19089942 "PubMed citation" xref: CiteXplore:2965870 "PubMed citation" xref: CiteXplore:3570877 "PubMed citation" xref: CiteXplore:291011 "PubMed citation" xref: ChemIDplus:68654-25-1 "CAS Registry Number" xref: CiteXplore:17313455 "PubMed citation" xref: CiteXplore:20463849 "PubMed citation" xref: CiteXplore:3856845 "PubMed citation" xref: CiteXplore:3758077 "PubMed citation" xref: CiteXplore:10585407 "PubMed citation" xref: CiteXplore:21595632 "PubMed citation" xref: CiteXplore:19468074 "PubMed citation" xref: CiteXplore:21253588 "PubMed citation" xref: CiteXplore:20631055 "PubMed citation" xref: Reaxys:4189453 "Reaxys Registry Number" xref: CiteXplore:17886263 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:62826 relationship: has_role CHEBI:51217 [Term] id: CHEBI:62828 name: methylbimane def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing four methyl substituents at positions 2, 3, 5 and 6." [] synonym: "syn-(methyl,methyl)bimane" RELATED [ChEBI:] synonym: "2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "syn-bimane" RELATED [ChEBI:] synonym: "bimane" RELATED [ChEBI:] synonym: "C10H12N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(=O)n2n1c(C)c(C)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKNUUOGGLNRNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21228815 "PubMed citation" xref: Reaxys:743974 "Reaxys Registry Number" is_a: CHEBI:62826 [Term] id: CHEBI:38104 name: oxacycle def: "Any organic heterocyclic compound containing at least one ring oxygen atom." [] synonym: "heterocyclic organooxygen compounds" RELATED [ChEBI:] synonym: "organooxygen heterocyclic compounds" RELATED [ChEBI:] synonym: "oxacycles" RELATED [ChEBI:] xref: CiteXplore:17134300 "PubMed citation" is_a: CHEBI:24532 is_a: CHEBI:36963 [Term] id: CHEBI:37406 name: cyclic ether synonym: "cyclic ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic ethers" RELATED [ChEBI:] synonym: "cyclic ether" EXACT [IUPAC:] is_a: CHEBI:25698 is_a: CHEBI:38104 [Term] id: CHEBI:37407 name: epoxy compound def: "Compounds in which an oxygen atom is directly attached to two adjacent or non-adjacent carbon atoms of a carbon chain or ring system; thus cyclic ethers." [] synonym: "epoxy compounds" RELATED [ChEBI:] synonym: "epoxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 [Term] id: CHEBI:38784 name: oxetanes is_a: CHEBI:38104 [Term] id: CHEBI:50307 name: furonaphthodioxole synonym: "furonaphthodioxoles" RELATED [ChEBI:] synonym: "furonaphthodioxole" EXACT [ChEBI:] is_a: CHEBI:38104 [Term] id: CHEBI:50305 name: podophyllotoxin alt_id: CHEBI:8280 alt_id: CHEBI:45070 def: "A furonaphthodioxole that has formula C22H22O8." [] synonym: "Condylox" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Podophyllotoxin 7" RELATED BRAND_NAME [DrugBank:] synonym: "Podofilox" RELATED [ChemIDplus:] synonym: "Podophyllinic acid lactone" RELATED [ChemIDplus:] synonym: "(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Podophyllotoxin" EXACT [KEGG COMPOUND:] synonym: "9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE" RELATED [PDBeChem:] synonym: "C22H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:104775 "ChEMBL COMPOUND" xref: Wikipedia:Podofilox "Wikipedia" xref: ChemIDplus:518-28-5 "CAS Registry Number" xref: KEGG DRUG:D05529 "KEGG DRUG" xref: DrugBank:DB01179 "DrugBank" xref: KEGG COMPOUND:C10874 "KEGG COMPOUND" xref: KEGG COMPOUND:518-28-5 "CAS Registry Number" xref: PDBeChem:POD "PDBeChem" relationship: has_role CHEBI:35610 is_a: CHEBI:50307 relationship: has_role CHEBI:50176 is_a: CHEBI:25036 [Term] id: CHEBI:4911 name: etoposide def: "A beta-D-glucoside that has formula C29H32O13." [] synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" RELATED [ChemIDplus:] synonym: "trans-Etoposide" RELATED [DrugBank:] synonym: "Eposin" RELATED BRAND_NAME [DrugBank:] synonym: "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-etoposide" RELATED [DrugBank:] synonym: "Etopophos" RELATED BRAND_NAME [DrugBank:] synonym: "Toposar" RELATED BRAND_NAME [DrugBank:] synonym: "Lastet" RELATED BRAND_NAME [DrugBank:] synonym: "Vepesid" RELATED BRAND_NAME [DrugBank:] synonym: "VP-16" RELATED [KEGG COMPOUND:] synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" RELATED [ChemIDplus:] synonym: "etoposidum" RELATED INN [ChemIDplus:] synonym: "Etoposido" RELATED INN [ChemIDplus:] synonym: "etoposide" RELATED INN [ChemIDplus:] synonym: "Etoposide" EXACT [KEGG COMPOUND:] synonym: "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one" RELATED [ChemIDplus:] synonym: "C29H32O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Etoposide "Wikipedia" xref: ChEMBL:168607 "ChEMBL COMPOUND" xref: DrugBank:DB00773 "DrugBank" xref: ChemIDplus:33419-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C01576 "KEGG COMPOUND" xref: KEGG COMPOUND:33419-42-0 "CAS Registry Number" xref: KEGG DRUG:D00125 "KEGG DRUG" xref: Patent:US3524844 "Patent" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:50305 [Term] id: CHEBI:51194 name: oxetenes def: "Compounds containing an oxetene skeleton." [] is_a: CHEBI:38104 [Term] id: CHEBI:51195 name: oxetene def: "A member of the oxetenes that has formula C3H4O." [] synonym: "2H-oxete" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O" RELATED FORMULA [ChEBI:] synonym: "C1OC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O/c1-2-4-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CRYATLIDHPPXDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4652799 "Beilstein Registry Number" is_a: CHEBI:51194 [Term] id: CHEBI:51196 name: 2,2,3,4-tetramethyloxetene def: "An oxetene that has formula C7H12O." [] synonym: "2,2,3,4-tetramethyl-2H-oxete" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDZUJEFODBVQAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1679892 "Beilstein Registry Number" is_a: CHEBI:51194 [Term] id: CHEBI:64461 name: bicoumarin def: "A biaryl in which both of the coupled aromatic groups consists of coumarin or a substituted coumarin." [] synonym: "bicoumarins" RELATED [ChEBI:] is_a: CHEBI:64459 is_a: CHEBI:38104 [Term] id: CHEBI:64462 name: 8,8'-bicoumarins def: "A bicoumarin in which the which the 8 position of one coumarin group is joined to the 8 position of the second by a single bond." [] is_a: CHEBI:64461 [Term] id: CHEBI:64454 name: (+)-kotanin def: "A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971." [] synonym: "kotanin" RELATED [ChemIDplus:] synonym: "(P)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" RELATED [ChEBI:] synonym: "(P)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" RELATED [ChEBI:] synonym: "(S)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" RELATED [ChEBI:] synonym: "(aS)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" RELATED [ChEBI:] synonym: "(S)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" RELATED [ChEBI:] synonym: "C24H22O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CSJOUDOXDHMIAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5551701 "PubMed citation" xref: Reaxys:9527113 "Reaxys Registry Number" xref: CiteXplore:17315249 "PubMed citation" xref: ChemIDplus:27909-08-6 "CAS Registry Number" is_a: CHEBI:64462 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:64473 [Term] id: CHEBI:64465 name: demethylkotanin def: "A member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971." [] synonym: "7-hydroxy-4,4',7'-trimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "desmethylkotanin" RELATED [ChEBI:] synonym: "C23H20O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H20O8/c1-10-6-12(24)20(22-18(10)14(28-4)8-16(25)30-22)21-13(27-3)7-11(2)19-15(29-5)9-17(26)31-23(19)21/h6-9,24H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNAATGJTLYDMRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:5551701 "PubMed citation" xref: ChEMBL:544972 "ChEMBL COMPOUND" xref: Reaxys:1411948 "Reaxys Registry Number" xref: CiteXplore:17315249 "PubMed citation" is_a: CHEBI:64462 relationship: has_role CHEBI:26619 relationship: has_functional_parent CHEBI:64473 [Term] id: CHEBI:64473 name: orlandin def: "A member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979." [] synonym: "7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one" RELATED [ChEBI:] synonym: "7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(=O)oc2c(c(O)cc(C)c12)-c1c(O)cc(C)c2c(OC)cc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SSGXAFNGBRRLQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:447931 "PubMed citation" xref: Reaxys:7781683 "Reaxys Registry Number" is_a: CHEBI:64462 relationship: has_role CHEBI:26619 [Term] id: CHEBI:38106 name: organosulfur heterocyclic compound synonym: "organosulfur heterocyclic compounds" RELATED [ChEBI:] synonym: "heterocyclic organosulfur compounds" RELATED [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:24532 [Term] id: CHEBI:26961 name: thiophenes is_a: CHEBI:38106 [Term] id: CHEBI:19281 name: 2,2'-bithiophenes is_a: CHEBI:26961 is_a: CHEBI:36820 [Term] id: CHEBI:16013 name: 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:20523 alt_id: CHEBI:12087 alt_id: CHEBI:2014 def: "A 2,2'-bithiophene that has formula C16H14O4S2." [] synonym: "1-(2,2'-bithien-5-yl)but-1-yne-3,4-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C16H14O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RGIIXLVKXLFDLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1326783 "Beilstein Registry Number" xref: KEGG COMPOUND:C04606 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:17229 name: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:20525 alt_id: CHEBI:2017 alt_id: CHEBI:12089 def: "A 2,2'-bithiophene that has formula C14H12O3S2." [] synonym: "4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol" RELATED [ChEBI:] synonym: "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C14H12O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNRXZPUOVXRYEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1320331 "Beilstein Registry Number" xref: KEGG COMPOUND:C04711 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:17181 name: 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:20526 alt_id: CHEBI:12090 alt_id: CHEBI:2018 def: "A 2,2'-bithiophene that has formula C14H12O2S2." [] synonym: "4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate" RELATED [ChemIDplus:] synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C14H12O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1288732 "Beilstein Registry Number" xref: ChemIDplus:1219-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C04485 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:16887 name: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:2019 alt_id: CHEBI:20527 alt_id: CHEBI:12091 def: "A 2,2'-bithiophene that has formula C12H10OS2." [] synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol" RELATED [ChemIDplus:] synonym: "5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene" RELATED [KEGG COMPOUND:] synonym: "C12H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASKPCVROMAYWEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1285354 "Beilstein Registry Number" xref: ChemIDplus:1137-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C04486 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:36821 name: 2,2'-bithiophene def: "A thiophene derivative that consists of two thiophene rings connected by a 2,2'-linkage." [] synonym: "2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2-(thien-2-yl)thiophene" RELATED [ChEBI:] synonym: "2,2'-bithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dithiophene" RELATED [NIST Chemistry WebBook:] synonym: "dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "alpha-bithiophene" RELATED [ChEBI:] synonym: "C8H6S2" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHZAHWOAMVVGEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:492-97-7 "CAS Registry Number" xref: ChemIDplus:492-97-7 "CAS Registry Number" xref: Beilstein:3039 "Beilstein Registry Number" xref: Gmelin:142395 "Gmelin Registry Number" xref: Reaxys:3039 "Reaxys Registry Number" is_a: CHEBI:19281 [Term] id: CHEBI:2015 name: 5-(3-buten-1-ynyl)-2,2'-bithiophene def: "A 2,2'-bithiophene that has formula C12H8S2." [] synonym: "5-(3-Buten-1-ynyl)-2,2'-bithienyl" RELATED [KEGG COMPOUND:] synonym: "5-but-3-en-1-yn-1-yl-2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Buten-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C12H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWAIEOFEEWQORO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08397 "KEGG COMPOUND" xref: Beilstein:139446 "Beilstein Registry Number" xref: KEGG COMPOUND:1134-61-8 "CAS Registry Number" xref: ChemIDplus:1134-61-8 "CAS Registry Number" is_a: CHEBI:19281 [Term] id: CHEBI:36796 name: duloxetine def: "A thiophene that has formula C18H19NOS." [] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116539-58-3 "CAS Registry Number" xref: Beilstein:8842375 "Beilstein Registry Number" xref: ChEMBL:330589 "ChEMBL COMPOUND" is_a: CHEBI:26961 [Term] id: CHEBI:36795 name: (S)-duloxetine def: "A duloxetine that has formula C18H19NOS." [] synonym: "(S)-duloxetine" EXACT [ChemIDplus:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "LY 248686" RELATED [ChemIDplus:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:292908 "ChEMBL COMPOUND" xref: ChemIDplus:116539-59-4 "CAS Registry Number" xref: Beilstein:4297128 "Beilstein Registry Number" xref: Wikipedia:Duloxetine "Wikipedia" is_a: CHEBI:36796 relationship: is_enantiomer_of CHEBI:36797 [Term] id: CHEBI:36797 name: (R)-duloxetine def: "A duloxetine that has formula C18H19NOS." [] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:330690 "ChEMBL COMPOUND" xref: Beilstein:4297127 "Beilstein Registry Number" is_a: CHEBI:36796 relationship: is_enantiomer_of CHEBI:36795 [Term] id: CHEBI:32403 name: thien-2-ylacetate def: "A thiophene that has formula C6H5O2S." [] synonym: "thiophen-2-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMJRBWINMFUUDS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4981394 "Beilstein Registry Number" xref: Gmelin:1006537 "Gmelin Registry Number" is_a: CHEBI:26961 relationship: is_conjugate_base_of CHEBI:45807 [Term] id: CHEBI:50219 name: benzocycloheptathiophene def: "benzocycloheptathiophenes" [] synonym: "benzocycloheptathiophenes" RELATED [ChEBI:] synonym: "benzocycloheptathiophene" EXACT [ChEBI:] is_a: CHEBI:38106 [Term] id: CHEBI:52444 name: tetrathiafulvalene def: "A fulvalene that has formula C6H4S4." [] synonym: "delta-2:2'-Bis(1,3-dithiazole)" RELATED [ChemIDplus:] synonym: "TTF" RELATED [SUBMITTER:] synonym: "delta-2,2'-Bi-1,3-dithiole" RELATED [ChEBI:] synonym: "Delta(2),(2')-Bi-1,3-dithiole" RELATED [NIST Chemistry WebBook:] synonym: "2-(1,3-dithiol-2-ylidene)-1,3-dithiole" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,8-Tetrathiafulvalene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4S4" RELATED FORMULA [ChEBI:] synonym: "S1C=CSC1=C1SC=CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHCPAXDKURNIOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1282106 "Beilstein Registry Number" xref: ChemIDplus:31366-25-3 "CAS Registry Number" xref: NIST Chemistry WebBook:31366-25-3 "CAS Registry Number" is_a: CHEBI:38106 is_a: CHEBI:51995 [Term] id: CHEBI:48102 name: organoselenium heterocyclic compound synonym: "organoselenium heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:25712 is_a: CHEBI:24532 [Term] id: CHEBI:52702 name: organoiodine heterocyclic compound def: "A heteroyclic compound having as ring members atoms of carbon and iodine." [] synonym: "organoiodine heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 [Term] id: CHEBI:52703 name: iodoxole def: "A heterocyclic compound containing a five-membered ring in which an iodine atom and an oxygen atom are adjacent." [] synonym: "iodoxoles" RELATED [ChEBI:] is_a: CHEBI:52702 [Term] id: CHEBI:52705 name: benziodoxole def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom and an oxygen atom are adjacent." [] synonym: "benziodoxoles" RELATED [ChEBI:] is_a: CHEBI:52703 is_a: CHEBI:33637 [Term] id: CHEBI:52699 name: 1-hydroxy-3-oxobenziodoxole def: "A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position." [] synonym: "1,3-Dihydro-1-hydroxy-3-oxo-1,2-benziodoxole" RELATED [ChemIDplus:] synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO3" RELATED FORMULA [ChEBI:] synonym: "OI1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZJIXRYFAZOEMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:140804 "Beilstein Registry Number" xref: ChemIDplus:131-62-4 "CAS Registry Number" xref: CiteXplore:19082096 "PubMed citation" xref: ChEMBL:295108 "ChEMBL COMPOUND" relationship: is_tautomer_of CHEBI:52698 is_a: CHEBI:52705 [Term] id: CHEBI:52701 name: 1-hydroxy-1,3-dioxobenziodoxole def: "A benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position." [] synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO4" RELATED FORMULA [ChEBI:] synonym: "OI1(=O)OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=CQMJEZQEVXQEJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:976364 "Beilstein Registry Number" xref: CiteXplore:19082096 "PubMed citation" xref: ChEMBL:295158 "ChEMBL COMPOUND" relationship: is_tautomer_of CHEBI:52700 is_a: CHEBI:52705 [Term] id: CHEBI:52704 name: iodoxazole def: "A heterocyclic compound containing a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." [] synonym: "iodoxazoles" RELATED [ChEBI:] is_a: CHEBI:52702 [Term] id: CHEBI:52706 name: benziodoxazole def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." [] synonym: "benziodoxazoles" RELATED [ChEBI:] xref: CiteXplore:19082096 "PubMed citation" is_a: CHEBI:52704 is_a: CHEBI:33637 [Term] id: CHEBI:52697 name: 1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole def: "A benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position." [] synonym: "3-butyl-3-methyl-1,3-dihydro-1lambda(3),2,3-benziodoxazol-3-ium-1-olate 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16INO3" RELATED FORMULA [ChEBI:] synonym: "CCCC[N+]1(C)OI([O-])(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H16INO3/c1-3-4-9-13(2)11-8-6-5-7-10(11)12(14,15)16-13/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCFQOGPKAHRBQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19082096 "PubMed citation" is_a: CHEBI:52706 [Term] id: CHEBI:24531 name: heterocyclic antibiotic relationship: has_role CHEBI:22582 is_a: CHEBI:24532 relationship: has_role CHEBI:26619 [Term] id: CHEBI:25807 name: organooxygen heterocyclic antibiotic is_a: CHEBI:24531 [Term] id: CHEBI:26179 name: polyether antibiotic is_a: CHEBI:25807 [Term] id: CHEBI:50941 name: azaphilone def: "Any member of a family of natural products which contains a 6H-isochromene-6,8(7H)-dione or an isoquinoline-6,8(2H,7H)-dione skeleton." [] synonym: "azaphilone natural products" RELATED [ChEBI:] synonym: "azaphilones" RELATED [ChEBI:] is_a: CHEBI:24532 relationship: has_role CHEBI:26619 [Term] id: CHEBI:50943 name: mitorubrin def: "An azaphilone that has formula C21H18O7." [] synonym: "7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1299673 "Beilstein Registry Number" xref: ChEMBL:935730 "ChEMBL COMPOUND" is_a: CHEBI:50941 [Term] id: CHEBI:50944 name: (+)-mitorubrin def: "A mitorubrin that has formula C21H18O7." [] synonym: "(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-FNEOHHHZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7948089 "Beilstein Registry Number" is_a: CHEBI:50943 relationship: is_enantiomer_of CHEBI:50945 [Term] id: CHEBI:50945 name: (-)-mitorubrin def: "A mitorubrin that has formula C21H18O7." [] synonym: "(7R)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-KTBYTZPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8447891 "Beilstein Registry Number" xref: ChEMBL:1273202 "ChEMBL COMPOUND" xref: ChemIDplus:3403-71-2 "CAS Registry Number" is_a: CHEBI:50943 relationship: is_enantiomer_of CHEBI:50944 [Term] id: CHEBI:35352 name: organonitrogen compound def: "Any heteroorganic entity containing at least one carbon-nitrogen bond." [] synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "organonitrogens" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:51143 [Term] id: CHEBI:24783 name: imine def: "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom." [] synonym: "imine" EXACT [ChEBI:] synonym: "imines" RELATED [ChEBI:] synonym: "CNR3" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=N\\[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35352 is_a: CHEBI:50860 [Term] id: CHEBI:33271 name: aldimine def: "Imines derived from aldehydes, i.e. compounds having the structure RCH=NR." [] synonym: "aldimines" RELATED [ChEBI:] synonym: "aldimines" EXACT IUPAC_NAME [IUPAC:] synonym: "aldimine" EXACT [ChEBI:] synonym: "CHNR2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C([*])=N/[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:55425 name: salicylaldehyde imines def: "Aldimines in which the the imino group is bonded to the methyl group of o-cresol or a derivative thereof." [] is_a: CHEBI:33271 [Term] id: CHEBI:55426 name: salicylaldehyde imine def: "Phenol with an iminomethyl substituent at the 2-position; the parent of the class of salicylaldehyde imines." [] synonym: "salicylaldehyde imine" EXACT [ChEBI:] synonym: "2-(iminomethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "salicylideneamine" RELATED [IUPAC:] synonym: "salicylaldimine" RELATED [ChEBI:] synonym: "salicylideneimine" RELATED [ChEBI:] synonym: "C7H7NO" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPELEZSCHIEMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2238680 "Beilstein Registry Number" xref: Reaxys:2238680 "Reaxys Registry Number" is_a: CHEBI:55425 [Term] id: CHEBI:55427 name: salicylaldehyde N-tosylimines def: "Salicylaldehyde imines with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." [] synonym: "N-tosyl salicylaldehyde imines" RELATED [ChEBI:] is_a: CHEBI:55425 [Term] id: CHEBI:55428 name: salicylaldehyde N-tosylimine def: "Salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." [] synonym: "N-[(2-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "salicyl N-tosylimine" RELATED [ChEBI:] synonym: "C14H13NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTRHOPJRRZCQJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2135013 "Beilstein Registry Number" is_a: CHEBI:55427 [Term] id: CHEBI:33272 name: ketimine def: "A compound having the structure R2C=NR' (R =/= H)." [] synonym: "ketimine" EXACT [ChEBI:] synonym: "ketimines" RELATED [ChEBI:] synonym: "ketimines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24783 [Term] id: CHEBI:50228 name: azomethine is_a: CHEBI:33272 [Term] id: CHEBI:55378 name: ketoimine is_a: CHEBI:33272 [Term] id: CHEBI:48004 name: ketenimine def: "Imines where the C=N bond is conjugated to an alkylidene group." [] synonym: "ketenimine" EXACT [ChEBI:] synonym: "ketenimines" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:50193 name: quinone imine def: "An imine formed formally from a quinone by replacement of one or more atoms of quinonoid oxygen by =NH or =NR." [] synonym: "quinoneimines" RELATED [ChEBI:] synonym: "quinoneimine" RELATED [ChEBI:] synonym: "quinone imines" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:50428 name: indophenol def: "A quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline." [] synonym: "N-(4-Hydroxyphenyl)-p-benzoquinone monoimine" RELATED [ChemIDplus:] synonym: "Benzenoneindophenol" RELATED [ChemIDplus:] synonym: "4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(cc1)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSAZYXZUJROYKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2095656 "Reaxys Registry Number" xref: Wikipedia:Indophenol "Wikipedia" xref: ChemIDplus:500-85-6 "CAS Registry Number" is_a: CHEBI:50193 relationship: has_role CHEBI:37958 [Term] id: CHEBI:945 name: 2,6-dichloroindophenol def: "An organochlorine compound that has formula C12H7Cl2NO2." [] synonym: "DCIP" RELATED [KEGG COMPOUND:] synonym: "2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine" RELATED [ChemIDplus:] synonym: "2,6-Dichloroindophenol" EXACT [KEGG COMPOUND:] synonym: "2,6-Dichlorophenolindophenol" RELATED [KEGG COMPOUND:] synonym: "2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl2NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBICDLNWJRFPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00102 "KEGG COMPOUND" xref: ChEMBL:575735 "ChEMBL COMPOUND" xref: ChemIDplus:956-48-9 "CAS Registry Number" relationship: has_role CHEBI:33893 relationship: has_functional_parent CHEBI:50428 is_a: CHEBI:36683 [Term] id: CHEBI:53109 name: Bandrowski's base def: "A quinone imine compound having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens." [] synonym: "N(1),N(1)'-(2,5-diaminocyclohexa-2,5-diene-1,4-diylidene)dibenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "BB" RELATED [ChEBI:] synonym: "C18H18N6" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)\\N=C1/C=C(N)\\C(\\C=C/1N)=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=KKJZEUXMWDXPAU-GJHDBBOXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11464709 "Beilstein Registry Number" xref: ChemIDplus:20048-27-5 "CAS Registry Number" xref: Beilstein:2395527 "Beilstein Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: Beilstein:3038033 "Beilstein Registry Number" xref: CiteXplore:9540973 "PubMed citation" xref: CiteXplore:18844695 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" is_a: CHEBI:50193 [Term] id: CHEBI:51516 name: acylimine def: "An imine having the general structure RN=CR2 where one or more of the R groups is an acyl group." [] synonym: "acylimines" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:51517 name: N-acylimine def: "An acylimine having the general structure R'N=CR2 where R' is an acyl group." [] synonym: "N-acylimines" RELATED [ChEBI:] is_a: CHEBI:51516 [Term] id: CHEBI:52412 name: azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups by =NH or =NR." [] synonym: "azaxylylenes" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:52413 name: o-azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated ortho to each other, by =NH or =NR." [] synonym: "o-azaxylylenes" RELATED [ChEBI:] synonym: "aza-ortho-xylylene" RELATED [ChEBI:] synonym: "aza-o-xylylenes" RELATED [ChEBI:] synonym: "aza-ortho-xylylenes" RELATED [ChEBI:] synonym: "aza-o-xylylene" RELATED [ChEBI:] is_a: CHEBI:52412 [Term] id: CHEBI:52415 name: 6-methylenecyclohexa-2,4-dienimine def: "An o-azaxylylene that has formula C7H7N." [] synonym: "aza-ortho-xylylene" RELATED [ChEBI:] synonym: "6-methylidenecyclohexa-2,4-dien-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methylenecyclohexa-2,4-dienylideneamine" RELATED [ChEBI:] synonym: "6-methylene-2,4-cyclohexadien-1-imine" RELATED [ChEBI:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=CC1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JTRAPHDTVNJQPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:64372-87-8 "CAS Registry Number" is_a: CHEBI:52413 [Term] id: CHEBI:52414 name: p-azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated para to each other, by =NH or =NR." [] synonym: "aza-p-xylylene" RELATED [ChEBI:] synonym: "aza-para-xylylene" RELATED [ChEBI:] synonym: "p-azaxylylenes" RELATED [ChEBI:] synonym: "aza-p-xylylenes" RELATED [ChEBI:] synonym: "aza-para-xylylenes" RELATED [ChEBI:] is_a: CHEBI:52412 [Term] id: CHEBI:52416 name: 4-methylenecyclohexa-2,5-dienimine def: "A p-azaxylylene that has formula C7H7N." [] synonym: "4-methylidenecyclohexa-2,5-dien-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylenecyclohexa-2,5-dienylideneamine" RELATED [ChEBI:] synonym: "4-methylene-2,5-cyclohexadien-1-imine" RELATED [ChEBI:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC(=N)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UTRDMNMBFXKKFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10528929 "Beilstein Registry Number" is_a: CHEBI:52414 [Term] id: CHEBI:50229 name: Schiff base def: "An imine bearing a hydrocarbyl group on the nitrogen atom R2C=NR' (R' =/= H)." [] synonym: "Schiff bases" RELATED [IUPAC:] synonym: "Schiff's base" RELATED [IUPAC:] synonym: "Schiff's bases" RELATED [IUPAC:] synonym: "Schiff base" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24783 [Term] id: CHEBI:35353 name: isocyanide def: "The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-))." [] synonym: "isocyanides" RELATED [ChEBI:] synonym: "isocyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 [Term] id: CHEBI:17966 name: cyclohexyl isocyanide alt_id: CHEBI:41762 alt_id: CHEBI:4016 alt_id: CHEBI:14053 def: "An isocyanide having a cyclohexyl group attached to nitrogen." [] synonym: "isocyanocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexyl isocyanide" EXACT [KEGG COMPOUND:] synonym: "C7H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#[N+]C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYZMOVWWVXBHDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:931-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11520 "KEGG COMPOUND" is_a: CHEBI:35353 relationship: is_conjugate_base_of CHEBI:58334 [Term] id: CHEBI:29367 name: phenyl isocyanide def: "An isocyanide that has formula C7H5N." [] synonym: "phenyl isocyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5-NC" RELATED [IUPAC:] synonym: "C7H5N" RELATED FORMULA [ChEBI:] synonym: "[C-]#[N+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCIBIGQXGCBBCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:931-54-4 "CAS Registry Number" is_a: CHEBI:35353 [Term] id: CHEBI:44177 name: isocyanomethane alt_id: CHEBI:44173 alt_id: CHEBI:30974 def: "An isocyanide that has formula C2H3N." [] synonym: "METHYL ISOCYANIDE" RELATED [PDBeChem:] synonym: "methyl isocyanide" RELATED [IUPAC:] synonym: "methyl isonitrile" RELATED [NIST Chemistry WebBook:] synonym: "MeNC" RELATED [IUPAC:] synonym: "methylisonitrile" RELATED [ChemIDplus:] synonym: "CNMe" RELATED [IUPAC:] synonym: "isocyanomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-NC" RELATED [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "C[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3N/c1-3-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MNC "PDBeChem" xref: NIST Chemistry WebBook:593-75-9 "CAS Registry Number" xref: ChemIDplus:593-75-9 "CAS Registry Number" xref: Beilstein:1848353 "Beilstein Registry Number" xref: Gmelin:850 "Gmelin Registry Number" is_a: CHEBI:35353 [Term] id: CHEBI:35359 name: carboxamidine def: "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom." [] synonym: "carboxamidines" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxamidines" RELATED [ChEBI:] synonym: "Amidines" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06060 "KEGG COMPOUND" is_a: CHEBI:35352 is_a: CHEBI:2634 [Term] id: CHEBI:51917 name: formamidines def: "Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H)." [] synonym: "CHN2R3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N[*])N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35359 [Term] id: CHEBI:327686 name: 4-\{5-[4-ammino(imino)methylphenoxy]pentyloxy\}phenyl-iminomethanammine is_a: CHEBI:35359 [Term] id: CHEBI:247684 name: 4-\{5-[4-amino(imino)methylphenoxy]pentyloxy\}phenyl-iminomethanamine is_a: CHEBI:35359 [Term] id: CHEBI:45081 name: pentamidine alt_id: CHEBI:45077 alt_id: CHEBI:7976 def: "A diether compound consisting of pentane-1,5-diol with both hydroxyls bearing 4-amidinophenyl groups." [] synonym: "4,4'-Diamidinodiphenoxypentane" RELATED [DrugBank:] synonym: "pentamidine" RELATED INN [KEGG DRUG:] synonym: "Pentamidine" EXACT [KEGG COMPOUND:] synonym: "1,5-bis(4-amidinophenoxy)pentane" RELATED [ChEBI:] synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" RELATED [ChemIDplus:] synonym: "C19H24N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22046004 "PubMed citation" xref: Patent:US2008167296 "Patent" xref: CiteXplore:18971316 "PubMed citation" xref: CiteXplore:11438428 "PubMed citation" xref: Patent:EP975608 "Patent" xref: Patent:US2006235001 "Patent" xref: Patent:US2008214569 "Patent" xref: Wikipedia:Pentamidine "Wikipedia" xref: CiteXplore:22200378 "PubMed citation" xref: Patent:GB507565 "Patent" xref: CiteXplore:19966562 "PubMed citation" xref: CiteXplore:22093811 "PubMed citation" xref: Patent:US7115665 "Patent" xref: CiteXplore:15711592 "PubMed citation" xref: CiteXplore:22327112 "PubMed citation" xref: Reaxys:3159790 "Reaxys Registry Number" xref: Patent:US2394003 "Patent" xref: KEGG DRUG:D08333 "KEGG DRUG" xref: DrugBank:DB00738 "DrugBank" xref: CiteXplore:14603035 "PubMed citation" xref: ChEMBL:103965 "ChEMBL COMPOUND" xref: PDBeChem:PNT "PDBeChem" xref: KEGG COMPOUND:100-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C07420 "KEGG COMPOUND" xref: ChemIDplus:100-33-4 "CAS Registry Number" xref: ChemIDplus:3159790 "Beilstein Registry Number" is_a: CHEBI:35359 is_a: CHEBI:46786 relationship: has_role CHEBI:36335 relationship: is_conjugate_base_of CHEBI:64383 [Term] id: CHEBI:616459 name: carbamimidoylazanium is_a: CHEBI:35359 relationship: is_conjugate_base_of CHEBI:30087 [Term] id: CHEBI:35363 name: carbohydrazide def: "A hydrazide consisting of hydrazine carrying one or more carboacyl groups." [] synonym: "carbohydrazides" RELATED [ChEBI:] synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35362 is_a: CHEBI:35352 [Term] id: CHEBI:2422 name: acetohydrazide def: "A carbohydrazide that has formula C2H6N2O." [] synonym: "Acetic acid hydrazide" RELATED [ChemIDplus:] synonym: "Monoacetylhydrazine" RELATED [ChemIDplus:] synonym: "Acetylhydrazine" RELATED [KEGG COMPOUND:] synonym: "acetohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Monoacetyl hydrazine" RELATED [ChemIDplus:] synonym: "Acethydrazide" RELATED [ChemIDplus:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C07447 "KEGG COMPOUND" is_a: CHEBI:35363 relationship: is_tautomer_of CHEBI:48978 [Term] id: CHEBI:37924 name: atazanavir def: "A carbohydrazide that has formula C38H52N6O7." [] synonym: "ATZ" RELATED [ChemIDplus:] synonym: "atazanavirum" RELATED INN [ChEBI:] synonym: "atazanavir" RELATED INN [ChemIDplus:] synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52N6O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Atazanavir "Wikipedia" xref: ChemIDplus:198904-31-3 "CAS Registry Number" xref: KEGG DRUG:D07471 "KEGG DRUG" xref: DrugBank:DB01072 "DrugBank" xref: ChEMBL:288196 "ChEMBL COMPOUND" relationship: has_role CHEBI:36044 is_a: CHEBI:35363 relationship: has_role CHEBI:35660 [Term] id: CHEBI:38455 name: bisacylhydrazine insecticide synonym: "diacylhydrazine insecticides" RELATED [ChEBI:] synonym: "bisacylhydrazine insecticides" RELATED [ChEBI:] is_a: CHEBI:35363 relationship: has_role CHEBI:38456 [Term] id: CHEBI:37598 name: nitrogen mustard def: "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-C2H2-C2H2)2NR." [] synonym: "nitrogen mustards" RELATED [ChEBI:] synonym: "nitrogen mustards" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 [Term] id: CHEBI:28830 name: chlorambucil alt_id: CHEBI:3601 alt_id: CHEBI:48770 alt_id: CHEBI:25817 def: "A nitrogen mustard that has formula C14H19Cl2NO2." [] synonym: "4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Leukeran" RELATED [NIST Chemistry WebBook:] synonym: "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Ambochlorin" RELATED [NIST Chemistry WebBook:] synonym: "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Chlorambucil" EXACT [KEGG DRUG:] synonym: "chloraminophen" RELATED [ChemIDplus:] synonym: "phenylbutyric acid nitrogen mustard" RELATED [ChemIDplus:] synonym: "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORAMBUCIL" EXACT [PDBeChem:] synonym: "C14H19Cl2NO2" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)" RELATED InChI [ChEBI:] synonym: "InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00266 "KEGG DRUG" xref: ChEMBL:111002 "ChEMBL COMPOUND" xref: ChemIDplus:305-03-3 "CAS Registry Number" xref: Beilstein:999011 "Beilstein Registry Number" xref: NIST Chemistry WebBook:305-03-3 "CAS Registry Number" xref: Wikipedia:Chlorambucil "Wikipedia" xref: PDBeChem:CBL "PDBeChem" relationship: has_role CHEBI:22333 is_a: CHEBI:37598 is_a: CHEBI:36683 [Term] id: CHEBI:28925 name: mechlorethamine alt_id: CHEBI:25557 alt_id: CHEBI:6708 def: "A nitrogen mustard that has formula C5H11Cl2N." [] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(beta-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen mustard" RELATED [ChemIDplus:] synonym: "N-methyl-bis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dichloro-N-methyldiethylamine" RELATED [ChemIDplus:] synonym: "methylbis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dichlorodiethyl-N-methylamine" RELATED [NIST Chemistry WebBook:] synonym: "methylbis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "N-methyl-bis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "chlormethine" RELATED [ChemIDplus:] synonym: "bis(2-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "Mechlorethamine" EXACT [KEGG COMPOUND:] synonym: "C5H11Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:101470 "ChEMBL COMPOUND" xref: ChemIDplus:51-75-2 "CAS Registry Number" xref: Wikipedia:Mechlorethamine "Wikipedia" xref: NIST Chemistry WebBook:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C07115 "KEGG COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:36683 relationship: has_role CHEBI:22333 [Term] id: CHEBI:34193 name: 2-(\{4-[bis(2-chloroethyl)amino]-2-methylphenyl\}diazenyl)benzoic acid def: "A nitrogen mustard that has formula C18H19Cl2N3O2." [] synonym: "Azo-mustard" RELATED [KEGG COMPOUND:] synonym: "4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene" RELATED [ChemIDplus:] synonym: "2'-carboxy-2-methylphenylazo nitrogen mustard" RELATED [ChemIDplus:] synonym: "2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CB 1414" RELATED [KEGG COMPOUND:] synonym: "2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid" RELATED [ChemIDplus:] synonym: "2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene" RELATED [KEGG COMPOUND:] synonym: "4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C18H19Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(ccc1\\N=N\\c1ccccc1C(O)=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+" RELATED InChI [ChEBI:] synonym: "InChIKey=JRQFCUCILBFUNR-QURGRASLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14626 "KEGG COMPOUND" xref: ChemIDplus:4213-40-5 "CAS Registry Number" xref: KEGG COMPOUND:4213-40-5 "CAS Registry Number" is_a: CHEBI:37598 [Term] id: CHEBI:37599 name: bis(2-chloroethyl)amine def: "A nitrogen mustard that has formula C4H9Cl2N." [] synonym: "2-chloro-N-(2-chloroethyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-chloroethyl)amine" EXACT [IUPAC:] synonym: "NH-Lost" RELATED [ChemIDplus:] synonym: "2,2'-dichlorodiethylamine" RELATED [ChemIDplus:] synonym: "nornitrogen mustard" RELATED [ChemIDplus:] synonym: "bis(chloroethyl)amine" RELATED [ChemIDplus:] synonym: "C4H9Cl2N" RELATED FORMULA [ChEBI:] synonym: "ClCCNCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605316 "Beilstein Registry Number" xref: ChemIDplus:334-22-5 "CAS Registry Number" xref: Gmelin:464204 "Gmelin Registry Number" xref: ChEMBL:181463 "ChEMBL COMPOUND" is_a: CHEBI:37598 [Term] id: CHEBI:55369 name: ifosfamides def: "Compounds containing an ifosfamide skeleton." [] synonym: "isosfamides" RELATED [ChEBI:] is_a: CHEBI:37598 [Term] id: CHEBI:5864 name: ifosfamide alt_id: CHEBI:219640 def: "A nitrogen mustard alkylating agent used in the treatment of cancer" [] synonym: "Isophosphamide" RELATED [ChemIDplus:] synonym: "Iphosphamide" RELATED [DrugBank:] synonym: "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "isosfamide" RELATED [ChEBI:] synonym: "ifosfamida" RELATED INN [ChemIDplus:] synonym: "ifosfamidum" RELATED INN [ChemIDplus:] synonym: "ifosfamide" RELATED INN [ChemIDplus:] synonym: "Isofosfamide" RELATED [DrugBank:] synonym: "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCNP1(=O)OCCCN1CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3778-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C07047 "KEGG COMPOUND" xref: KEGG DRUG:D00343 "KEGG DRUG" xref: KEGG COMPOUND:3778-73-2 "CAS Registry Number" xref: Wikipedia:Ifosfamide "Wikipedia" xref: Beilstein:611835 "Beilstein Registry Number" xref: DrugBank:DB01181 "DrugBank" is_a: CHEBI:55369 [Term] id: CHEBI:38532 name: hydrazone def: "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues)." [] synonym: "hydrazones" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazones" RELATED [ChEBI:] is_a: CHEBI:35352 is_a: CHEBI:50860 [Term] id: CHEBI:39365 name: organonitrogen pesticide relationship: has_role CHEBI:25944 is_a: CHEBI:35352 [Term] id: CHEBI:38821 name: quinoxaline pesticide is_a: CHEBI:39365 [Term] id: CHEBI:38820 name: quinoxaline acaricide is_a: CHEBI:38821 is_a: CHEBI:39366 [Term] id: CHEBI:38819 name: quinoxaline fungicide is_a: CHEBI:38821 [Term] id: CHEBI:39364 name: dinitrophenol pesticide is_a: CHEBI:39365 [Term] id: CHEBI:39363 name: dinitrophenol acaricide is_a: CHEBI:39364 is_a: CHEBI:39366 [Term] id: CHEBI:39366 name: organonitrogen acaricide relationship: has_role CHEBI:22153 is_a: CHEBI:39365 [Term] id: CHEBI:46984 name: benzimidazolamine pesticide synonym: "aminobenzimidazole pesticide" RELATED [ChEBI:] synonym: "benzimidazolamine pesticides" RELATED [ChEBI:] is_a: CHEBI:39365 [Term] id: CHEBI:46686 name: azaalkane synonym: "azaalkanes" RELATED [ChEBI:] is_a: CHEBI:35352 [Term] id: CHEBI:46687 name: diazaalkane synonym: "diazaalkanes" RELATED [ChEBI:] is_a: CHEBI:46686 [Term] id: CHEBI:182290 name: N,N'-diethylethylenediamine alt_id: CHEBI:48239 def: "A diazaalkane consisting of octane having the two aza groups at the 3- and 6-positions." [] synonym: "N,N'-diethyl-1,2-diaminoethane" RELATED [NIST Chemistry WebBook:] synonym: "3,6-diazaoctane" RELATED [ChEBI:] synonym: "1,2-bis(ethylamino)ethane" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diethyl-1,2-ethanediamine" RELATED [ChemIDplus:] synonym: "N,N'-diethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diethylethylenediamine" EXACT [ChemIDplus:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "CCNCCNCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CJKRXEBLWJVYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1732916 "Reaxys Registry Number" xref: NIST Chemistry WebBook:111-74-0 "CAS Registry Number" xref: ChemIDplus:111-74-0 "CAS Registry Number" is_a: CHEBI:46687 [Term] id: CHEBI:35283 name: nitrilium betaine def: "Derivatives of nitriles having the general structure R-C#N(+)-Y(-). A subclass of 1,3-dipolar compounds including nitrile imides, nitrile oxides, nitrile sulfides and nitrile ylides." [] synonym: "nitrilium betaines" RELATED [ChEBI:] synonym: "nitrilium betaines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35281 is_a: CHEBI:26469 is_a: CHEBI:35352 [Term] id: CHEBI:47838 name: nitrile oxide is_a: CHEBI:35283 [Term] id: CHEBI:47839 name: nitrile sulfide is_a: CHEBI:35283 [Term] id: CHEBI:47840 name: nitrile selenide is_a: CHEBI:35283 [Term] id: CHEBI:47846 name: nitrile ylide def: "A 1,3-dipolar compound having the structure: RC#N(+)-C(-)R2 <-> RC(-)=N(+)=CR2 <-> RC(+)=NC(-)R2 <-> R(.)C(.)-N=CR2." [] synonym: "iluro de nitrilo" RELATED [IUPAC:] synonym: "ylure de nitrile" RELATED [IUPAC:] synonym: "nitrile ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluros de nitrilo" RELATED [IUPAC:] is_a: CHEBI:35283 is_a: CHEBI:51152 [Term] id: CHEBI:47847 name: 2-(ethylidyneammonio)propan-2-ide def: "A nitrile ylide that has formula C5H9N." [] synonym: "2-(ethylidyneazaniumyl)propan-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "CC#[N+][C-](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N/c1-4-6-5(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHWYJHZOWRJJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47846 [Term] id: CHEBI:22315 name: alkaloid def: "Any of basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom (but not excluding those of animal origin). Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. By extension, certain neutral compounds biogenetically related to basic alkaloids are included." [] synonym: "alcaloide" RELATED [ChEBI:] synonym: "Alkaloide" RELATED [ChEBI:] synonym: "alcaloide" RELATED [ChEBI:] synonym: "Alkaloid" EXACT [ChEBI:] synonym: "alcaloides" RELATED [ChEBI:] synonym: "alcaloides" RELATED [ChEBI:] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC:] relationship: has_role CHEBI:26619 is_a: CHEBI:35352 [Term] id: CHEBI:38958 name: indole alkaloid alt_id: CHEBI:5901 alt_id: CHEBI:24795 def: "An alkaloid containing an indole skeleton." [] synonym: "indole alkaloids" RELATED [ChEBI:] synonym: "Indole alkaloid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06073 "KEGG COMPOUND" is_a: CHEBI:22315 [Term] id: CHEBI:2625 name: amataine def: "An indole alkaloid that has formula C43H48N4O6." [] synonym: "methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amataine" EXACT [KEGG COMPOUND:] synonym: "C43H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZBFPDQKWUWUCK-SFUBKHQQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:31148-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C08433 "KEGG COMPOUND" is_a: CHEBI:38958 [Term] id: CHEBI:50656 name: exiguamine is_a: CHEBI:38958 [Term] id: CHEBI:50655 name: exiguamine A def: "An alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase." [] synonym: "(4R)-9'-(2-aminoethyl)-5'-hydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N5O6" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKKREMMIOJMRO-RUZDIDTESA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:791614 "ChEMBL COMPOUND" xref: Beilstein:10747312 "Beilstein Registry Number" is_a: CHEBI:50656 [Term] id: CHEBI:50657 name: exiguamine B def: "An exiguamine that has formula C25H26N5O7." [] synonym: "(1'S,4R)-9'-(2-aminoethyl)-1',5'-dihydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N5O7" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOXFPJITBOPKPN-YMXBGEKHSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:791615 "ChEMBL COMPOUND" is_a: CHEBI:50656 [Term] id: CHEBI:55313 name: alcuronium def: "A neuromuscular blocker of the curare alkaloid family, often used in chloride form as an anesthesia adjuvant." [] synonym: "Diallylbis(nortoxiferine)" RELATED [ChemIDplus:] synonym: "Alcuronum" RELATED [ChemIDplus:] synonym: "Alloferine" RELATED [ChemIDplus:] synonym: "N,N'-Diallylnortoxiferinium" RELATED [ChemIDplus:] synonym: "4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)" RELATED [ChemIDplus:] synonym: "Diallyltoxiferine" RELATED [ChemIDplus:] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium" EXACT IUPAC_NAME [IUPAC:] synonym: "Diallylnortoxiferine" RELATED [ChemIDplus:] synonym: "C44H50N4O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUQUYTSLDVKIOF-CHJKCJHBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4101239 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:23214-96-2 "CAS Registry Number" is_a: CHEBI:38958 [Term] id: CHEBI:17294 name: 4,21-dehydrogeissoschizine alt_id: CHEBI:58094 alt_id: CHEBI:11918 alt_id: CHEBI:20259 alt_id: CHEBI:1738 def: "An indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position." [] synonym: "methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate" RELATED [ChEBI:] synonym: "methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,21-dehydrogeissoschizine" EXACT [UniProt:] synonym: "4,21-Dehydrogeissoschizine" EXACT [KEGG COMPOUND:] synonym: "C21H23N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\\C1=C\\C)C(=C\\O)\\C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHFIPBCFIPFJM-JXSBNBLESA-O" RELATED InChIKey [ChEBI:] xref: Reaxys:4723273 "Reaxys Registry Number" xref: KEGG COMPOUND:73385-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C03677 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17037 is_a: CHEBI:38958 [Term] id: CHEBI:23943 name: ergot alkaloid synonym: "ergot alkaloids" RELATED [ChEBI:] is_a: CHEBI:38958 [Term] id: CHEBI:25904 name: peptide ergot alkaloid is_a: CHEBI:23943 [Term] id: CHEBI:64318 name: ergotamine def: "A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10." [] synonym: "ergotaminum" RELATED INN [ChemIDplus:] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "Gynergen" RELATED [ChemIDplus:] synonym: "ergotamine" RELATED INN [KEGG DRUG:] synonym: "Ergotamin" RELATED [ChemIDplus:] synonym: "12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "ergotamina" RELATED INN [ChemIDplus:] synonym: "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "C33H35N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:113-15-5 "CAS Registry Number" xref: CiteXplore:22446707 "PubMed citation" xref: KEGG COMPOUND:C07544 "KEGG COMPOUND" xref: CiteXplore:21879189 "PubMed citation" xref: CiteXplore:22347148 "PubMed citation" xref: CiteXplore:21512122 "PubMed citation" xref: Reaxys:78890 "Reaxys Registry Number" xref: ChEMBL:102203 "ChEMBL COMPOUND" xref: CiteXplore:22441761 "PubMed citation" xref: CiteXplore:22414189 "PubMed citation" xref: DrugBank:DB00696 "DrugBank" xref: ChemIDplus:113-15-5 "CAS Registry Number" xref: NIST Chemistry WebBook:113-15-5 "CAS Registry Number" xref: CiteXplore:22444161 "PubMed citation" xref: CiteXplore:22417229 "PubMed citation" xref: CiteXplore:21878097 "PubMed citation" xref: KEGG DRUG:D07906 "KEGG DRUG" xref: ChemIDplus:78890 "Beilstein Registry Number" xref: Wikipedia:Ergotamine "Wikipedia" xref: CiteXplore:21181611 "PubMed citation" is_a: CHEBI:25904 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35569 [Term] id: CHEBI:4562 name: dihydroergotamine alt_id: CHEBI:4826 alt_id: CHEBI:658566 def: "Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension." [] synonym: "9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "dihydroergotaminum" RELATED INN [ChemIDplus:] synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman" RELATED [NIST Chemistry WebBook:] synonym: "dihidroergotamina" RELATED INN [ChemIDplus:] synonym: "9,10-dihydroergotamine" RELATED [ChemIDplus:] synonym: "Dihydroergotamine" EXACT [KEGG COMPOUND:] synonym: "dihydroergotamine" RELATED INN [KEGG DRUG:] synonym: "C33H37N5O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00320 "DrugBank" xref: ChemIDplus:511-12-6 "CAS Registry Number" xref: Wikipedia:Dihydroergotamine "Wikipedia" xref: KEGG COMPOUND:511-12-6 "CAS Registry Number" xref: Beilstein:78887 "Beilstein Registry Number" xref: CiteXplore:10954953 "PubMed citation" xref: NIST Chemistry WebBook:511-12-6 "CAS Registry Number" xref: KEGG COMPOUND:C07798 "KEGG COMPOUND" xref: CiteXplore:8145914 "PubMed citation" xref: CiteXplore:20132337 "PubMed citation" xref: KEGG DRUG:D07837 "KEGG DRUG" is_a: CHEBI:23943 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50514 [Term] id: CHEBI:2519 name: agroclavine def: "An ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8." [] synonym: "6,8-dimethyl-8,9-didehydroergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline" RELATED [IUPAC:] synonym: "(-)-agroclavine" RELATED [ChEBI:] synonym: "(5R,10R)-agroclavine" RELATED [ChEBI:] synonym: "8,9-didehydro-6,8-dimethylergoline" RELATED [ChemIDplus:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJOOMMHNYOJWCZ-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:548-42-5 "CAS Registry Number" xref: KEGG COMPOUND:548-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C09023 "KEGG COMPOUND" xref: MetaCyc:CPD-12357 "MetaCyc" xref: ChEMBL:155061 "ChEMBL COMPOUND" xref: Reaxys:24966 "Reaxys Registry Number" xref: CiteXplore:21494745 "PubMed citation" xref: Wikipedia:Agroclavine "Wikipedia" xref: CiteXplore:4399944 "PubMed citation" xref: Patent:US2835675 "Patent" is_a: CHEBI:23943 relationship: is_conjugate_base_of CHEBI:65042 [Term] id: CHEBI:27358 name: yohimban alkaloid is_a: CHEBI:38958 [Term] id: CHEBI:46690 name: reserpic acid def: "A yohimban alkaloid that has formula C22H28N2O5." [] synonym: "reserpinolic acid" RELATED [ChemIDplus:] synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" RELATED [ChemIDplus:] synonym: "reserpic acid" EXACT [ChemIDplus:] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVHNBFFHWQQPLL-WOXROFTLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83-60-3 "CAS Registry Number" xref: Beilstein:98529 "Beilstein Registry Number" xref: ChEMBL:541406 "ChEMBL COMPOUND" is_a: CHEBI:27358 [Term] id: CHEBI:48565 name: methyl 17-hydroxy-20xi-yohimban-16-carboxylate def: "A yohimban alkaloid that has formula C21H26N2O3." [] synonym: "methyl 17-hydroxy-20xi-yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1055016 "ChEMBL COMPOUND" xref: Beilstein:97273 "Beilstein Registry Number" is_a: CHEBI:27358 [Term] id: CHEBI:48562 name: rauwolscine def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." [] synonym: "methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChemIDplus:] synonym: "17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "alpha-yohimbine" RELATED [ChemIDplus:] synonym: "rauwolscine" EXACT [IUPHAR:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "isoyohimbine" RELATED [IUPHAR:] synonym: "mesoyohimbine" RELATED [IUPHAR:] synonym: "corynanthidine" RELATED [IUPHAR:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-DIRVCLHFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:106593 "ChEMBL COMPOUND" xref: Beilstein:97277 "Beilstein Registry Number" xref: ChemIDplus:131-03-3 "CAS Registry Number" is_a: CHEBI:48565 [Term] id: CHEBI:48567 name: allo-yohimbine def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." [] synonym: "(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Alloyohimbin" RELATED [ChemIDplus:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "alloyohimbine" RELATED [ChemIDplus:] synonym: "methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChEBI:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-FJDMERLMSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1049966 "ChEMBL COMPOUND" xref: Beilstein:97278 "Beilstein Registry Number" xref: ChemIDplus:522-94-1 "CAS Registry Number" is_a: CHEBI:48565 [Term] id: CHEBI:37697 name: indolocarbazole alkaloid synonym: "indolocarbazoles" RELATED [ChEBI:] synonym: "indolocarbazole alkaloids" RELATED [ChEBI:] is_a: CHEBI:38958 [Term] id: CHEBI:27288 name: vinca alkaloid def: "A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants." [] synonym: "vinca alkaloids" RELATED [ChEBI:] synonym: "vincaleukoblastines" RELATED [ChEBI:] synonym: "vinca alkaloid" EXACT [ChEBI:] is_a: CHEBI:38958 [Term] id: CHEBI:480999 name: vinorelbine def: "A vinca alkaloid with a norvinblastine skeleton." [] synonym: "vinorelbinum" RELATED INN [DrugBank:] synonym: "vinorelbina" RELATED INN [DrugBank:] synonym: "Nor-5'-anhydrovinblastine" RELATED [ChemIDplus:] synonym: "vinorelbine" RELATED INN [KEGG DRUG:] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H54N4O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBABOYUKABKIAF-GHYRFKGUSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:71486-22-1 "CAS Registry Number" xref: ChemIDplus:71486-22-1 "CAS Registry Number" xref: Patent:US4307100 "Patent" xref: DrugBank:DB00361 "DrugBank" xref: Beilstein:9035861 "Beilstein Registry Number" xref: KEGG DRUG:D08680 "KEGG DRUG" xref: Patent:JP8031096 "Patent" xref: KEGG DRUG:71486-22-1 "CAS Registry Number" is_a: CHEBI:27288 relationship: has_role CHEBI:35610 [Term] id: CHEBI:17037 name: geissoschizine alt_id: CHEBI:14292 alt_id: CHEBI:24201 alt_id: CHEBI:5282 def: "An indole alkaloid that has formula C21H24N2O3." [] synonym: "methyl (19E)-16-formylcoryn-19-en-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-" RELATED [ChemIDplus:] synonym: "Geissoschizine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C(C=O)C(=O)OC)\\C(CN1CCc1c2[nH]c2ccccc12)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUOFTPXWUVYOOQ-VJBMQPMPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:439-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C02151 "KEGG COMPOUND" is_a: CHEBI:38958 [Term] id: CHEBI:27795 name: beta-erythroidine alt_id: CHEBI:22839 alt_id: CHEBI:10416 is_a: CHEBI:38958 [Term] id: CHEBI:27674 name: alpha-erythroidine alt_id: CHEBI:10277 alt_id: CHEBI:22451 is_a: CHEBI:38958 [Term] id: CHEBI:38605 name: phenethylamine alkaloid synonym: "phenethylamine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 [Term] id: CHEBI:28346 name: mescaline alt_id: CHEBI:6776 alt_id: CHEBI:25202 def: "A phenethylamine alkaloid that has formula C11H17NO3." [] synonym: "Meskalin" RELATED [ChEBI:] synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" RELATED [ChemIDplus:] synonym: "3,4,5-trimethoxybenzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "mezcalina" RELATED [ChEBI:] synonym: "TMPEA" RELATED [NIST Chemistry WebBook:] synonym: "mescalina" RELATED [ChEBI:] synonym: "Mescalin" RELATED [ChemIDplus:] synonym: "3,4,5-trimethoxyphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Mescaline" EXACT [KEGG COMPOUND:] synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CCN)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCSKNNOAZULRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1374088 "Beilstein Registry Number" xref: NIST Chemistry WebBook:54-04-6 "CAS Registry Number" xref: ChEMBL:137555 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C06546 "KEGG COMPOUND" xref: KEGG COMPOUND:54-04-6 "CAS Registry Number" xref: ChemIDplus:54-04-6 "CAS Registry Number" is_a: CHEBI:38605 relationship: has_role CHEBI:35499 [Term] id: CHEBI:3005 name: belladine def: "A phenethylamine alkaloid that has formula C19H25NO3." [] synonym: "N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Belladine" EXACT [KEGG COMPOUND:] synonym: "C19H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LTXRLUQBZWBCGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:501-06-4 "CAS Registry Number" xref: Beilstein:2817513 "Beilstein Registry Number" xref: ChEMBL:269468 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08518 "KEGG COMPOUND" is_a: CHEBI:38605 [Term] id: CHEBI:5764 name: hordenine def: "A phenethylamine alkaloid that has formula C10H15NO." [] synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Hordenine" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethyltyramine" RELATED [NIST Chemistry WebBook:] synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [ChemIDplus:] synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [NIST Chemistry WebBook:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:539-15-1 "CAS Registry Number" xref: ChemIDplus:539-15-1 "CAS Registry Number" xref: NIST Chemistry WebBook:539-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C06199 "KEGG COMPOUND" xref: ChEMBL:543712 "ChEMBL COMPOUND" is_a: CHEBI:38605 [Term] id: CHEBI:51099 name: selegiline(1+) def: "A phenethylamine alkaloid that has formula C13H18N." [] synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N" RELATED FORMULA [ChEBI:] synonym: "[H][N+](C)(CC#C)C(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:38605 relationship: is_conjugate_acid_of CHEBI:50217 [Term] id: CHEBI:50350 name: (-)-selegiline(1+) def: "A selegiline(1+) that has formula C13H18N." [] synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N" RELATED FORMULA [ChEBI:] synonym: "[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCSA-O" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:9086 is_a: CHEBI:51099 [Term] id: CHEBI:38968 name: calycanthaceous alkaloid is_a: CHEBI:22315 [Term] id: CHEBI:38955 name: chimonanthine def: "A calycanthaceous alkaloid that has formula C22H26N4." [] synonym: "1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1229276 "Beilstein Registry Number" is_a: CHEBI:36820 is_a: CHEBI:38968 [Term] id: CHEBI:38953 name: (+)-chimonanthine def: "A chimonanthine that has formula C22H26N4." [] synonym: "(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-CZYKHXBRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5142889 "Beilstein Registry Number" xref: Beilstein:578995 "Beilstein Registry Number" xref: ChEMBL:603851 "ChEMBL COMPOUND" is_a: CHEBI:38955 relationship: is_enantiomer_of CHEBI:87 [Term] id: CHEBI:87 name: (-)-chimonanthine def: "A chimonanthine that has formula C22H26N4." [] synonym: "1-demethylcalycanthidine" RELATED [ChemIDplus:] synonym: "chimonanthine" RELATED [ChemIDplus:] synonym: "Chimonanthin" RELATED [ChemIDplus:] synonym: "(-)-Chimonanthine" EXACT [KEGG COMPOUND:] synonym: "(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-FNAHDJPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5545-89-1 "CAS Registry Number" xref: KEGG COMPOUND:5545-89-1 "CAS Registry Number" xref: Beilstein:1229277 "Beilstein Registry Number" xref: KEGG COMPOUND:C09133 "KEGG COMPOUND" is_a: CHEBI:38955 relationship: is_enantiomer_of CHEBI:38953 [Term] id: CHEBI:38971 name: meso-chimonanthine def: "A chimonanthine that has formula C22H26N4." [] synonym: "(3aR,3a'S,8aR,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-ZDNVTZCJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7601922 "Beilstein Registry Number" is_a: CHEBI:38955 [Term] id: CHEBI:22861 name: betalain def: "Any of a group of coloured alkaloids occurring widely in plants of the order Centrospermae. They are divided into two groups, betacyanins and betaxanthins, and both occur in plant vacuoles." [] synonym: "betalains" RELATED [ChemIDplus:] xref: ChemIDplus:37279-84-8 "CAS Registry Number" is_a: CHEBI:22315 [Term] id: CHEBI:53791 name: phenanthrene alkaloid is_a: CHEBI:22315 [Term] id: CHEBI:59333 name: monoamine alkaloid def: "An alkaloid that contains one amino group connected to an aromatic ring by a two-carbon chain. All monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes." [] synonym: "monoamine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 [Term] id: CHEBI:60529 name: ergoline alkaloid def: "One of a class of naturally occurring alkaloids with a structure based on that of ergoline." [] synonym: "ergoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 [Term] id: CHEBI:60528 name: lysergol def: "An alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8." [] synonym: "9,10-Didehydro-6-methyl-8-hydroxymethylergoline" RELATED [ChemIDplus:] synonym: "(6-methyl-9,10-didehydroergolin-8beta-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lysergole" RELATED [ChemIDplus:] synonym: "LOL" RELATED [ChemIDplus:] synonym: "C16H18N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIXJFIJYBLJTMK-MEBBXXQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:602-85-7 "CAS Registry Number" xref: Beilstein:88476 "Beilstein Registry Number" xref: ChEMBL:155095 "ChEMBL COMPOUND" is_a: CHEBI:60529 [Term] id: CHEBI:61379 name: harmala alkaloid is_a: CHEBI:22315 [Term] id: CHEBI:27882 name: (S)-colchicine alt_id: CHEBI:3811 def: "A colchicine that has formula C22H25NO6." [] synonym: "colchicina" RELATED [DrugBank:] synonym: "Colchicin" RELATED [ChemIDplus:] synonym: "N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "colchicinum" RELATED [DrugBank:] synonym: "7alphaH-colchicine" RELATED [NIST Chemistry WebBook:] synonym: "Colchicine" RELATED [KEGG COMPOUND:] synonym: "C22H25NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Colchicine "Wikipedia" xref: NIST Chemistry WebBook:64-86-8 "CAS Registry Number" xref: ChemIDplus:64-86-8 "CAS Registry Number" xref: ChEMBL:114440 "ChEMBL COMPOUND" xref: KEGG DRUG:D00570 "KEGG DRUG" xref: DrugBank:DB01394 "DrugBank" xref: Beilstein:2228813 "Beilstein Registry Number" xref: KEGG COMPOUND:64-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07592 "KEGG COMPOUND" relationship: has_role CHEBI:25435 is_a: CHEBI:23359 relationship: is_enantiomer_of CHEBI:51074 is_a: CHEBI:22315 [Term] id: CHEBI:37960 name: cyanine dye def: "Cyanine dyes are synthetic dyes with the general formula R2N[CH=CH]nCH=N(+)R2 <-> R2N(+)=CH[CH=CH]nNR2 (n is a small number) in which the nitrogen and part of the conjugated chain usually form part of a heterocyclic system, such as imidazole, pyridine, pyrrole, quinoline and thiazole." [] synonym: "cyanine dyes" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyaninfarbstoff" RELATED [ChEBI:] synonym: "Cyaninfarbstoff" RELATED [ChEBI:] is_a: CHEBI:35352 relationship: has_role CHEBI:37958 [Term] id: CHEBI:52193 name: NIR-820 dye def: "A cyanine dye that has formula C40H47ClN2O10S2." [] synonym: "NIR820" RELATED [ChEBI:] synonym: "4-{5-carboxy-2-[2-(3-{2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H47ClN2O10S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)" RELATED InChI [ChEBI:] synonym: "InChIKey=HJEIDWZAADEXGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52302 name: Cy2 dye def: "A cyanine dye that has formula C29H32N2O12S2." [] synonym: "3-(6-carboxyhexyl)-2-{3-[3-(5-carboxypentyl)-6-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole-6-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32N2O12S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-14-12-20(44(36,37)38)18-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-15-13-21(45(39,40)41)19-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=CUMZIUDGEWDTIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52720 name: CypHer5 def: "A C5-cyanine dye having differentially-substituted 2-indolyl units at each end." [] synonym: "6-{2-[5-(3,3-dimethyl-5-sulfo-3H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H36N2O8S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQVBVFJEIJSIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:53091 name: carbodiimide synonym: "[*]N=C=N[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35352 [Term] id: CHEBI:53090 name: 1,3-dicyclohexylcarbodiimide def: "A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms." [] synonym: "1,3-Dicyclohexylcarbodiimide" EXACT [ChemIDplus:] synonym: "N,N'-Methanetetraylbiscyclohexaamine" RELATED [ChemIDplus:] synonym: "Dicyclohexylcarbodiimide" RELATED [ChemIDplus:] synonym: "DCCD" RELATED [ChemIDplus:] synonym: "N,N'-Dicyclohexylcarbodiimide" RELATED [ChemIDplus:] synonym: "DCC" RELATED [ChemIDplus:] synonym: "dicyclohexylmethanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(cyclohexyl)carbodiimide" RELATED [ChemIDplus:] synonym: "Carbodicyclohexylimide" RELATED [NIST Chemistry WebBook:] synonym: "DCCI" RELATED [ChemIDplus:] synonym: "C13H22N2" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)N=C=NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSSAOTZNIDXMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12176098 "PubMed citation" xref: ChemIDplus:538-75-0 "CAS Registry Number" xref: Gmelin:51651 "Gmelin Registry Number" xref: Beilstein:610662 "Beilstein Registry Number" xref: NIST Chemistry WebBook:538-75-0 "CAS Registry Number" xref: ChEMBL:372538 "ChEMBL COMPOUND" is_a: CHEBI:53091 [Term] id: CHEBI:53092 name: 1,3-diisopropylcarbodiimide def: "A carbodiimide compound having an isopropyl substituent on both nitrogen atoms." [] synonym: "N,N-Diisopropylcarbodiimide" RELATED [NIST Chemistry WebBook:] synonym: "Diisopropylcarbodiimide" RELATED [ChemIDplus:] synonym: "N,N'-Diisopropylcarbodiimide" RELATED [ChemIDplus:] synonym: "DIC" RELATED [ChEBI:] synonym: "N,N'-Methanetetraylbis-2-propanamine" RELATED [ChemIDplus:] synonym: "diisopropylmethanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Methanetetraylbis(1-methylethylamine)" RELATED [ChemIDplus:] synonym: "1,3-Diisopropylcarbodiimide" EXACT [ChemIDplus:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)N=C=NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDNKZNFMNDZQMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:878281 "Beilstein Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: Gmelin:101400 "Gmelin Registry Number" xref: ChEMBL:856876 "ChEMBL COMPOUND" xref: ChemIDplus:693-13-0 "CAS Registry Number" xref: NIST Chemistry WebBook:693-13-0 "CAS Registry Number" is_a: CHEBI:53091 [Term] id: CHEBI:53093 name: 1,3-di(p-tolyl)carbodiimide def: "A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms." [] synonym: "DTC" RELATED [ChEBI:] synonym: "bis(4-methylphenyl)methanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "Di-p-tolylcarbodiimide" RELATED [ChemIDplus:] synonym: "C15H14N2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)N=C=Nc1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BOSWPVRACYJBSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12176098 "PubMed citation" xref: ChemIDplus:726-42-1 "CAS Registry Number" xref: Beilstein:1965360 "Beilstein Registry Number" xref: Gmelin:103428 "Gmelin Registry Number" is_a: CHEBI:53091 [Term] id: CHEBI:21731 name: N-glycosyl compound def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond." [] synonym: "N-glycosyl compounds" RELATED [ChEBI:] synonym: "N-glycoside" RELATED [ChEBI:] synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-glycosides" RELATED [ChEBI:] synonym: "glycosylamines" RELATED [IUPAC:] is_a: CHEBI:35352 is_a: CHEBI:63161 [Term] id: CHEBI:45312 name: beta-L-lyxofuranosylamine def: "A N-glycosyl compound that has formula C5H11NO4." [] synonym: "beta-L-lyxofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUSMORJRYZFLSS-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21731 [Term] id: CHEBI:26568 name: ribosylamine is_a: CHEBI:21731 [Term] id: CHEBI:60783 name: nucleoside analogue def: "An analogue of a nucleoside, being an N-glycosyl compound in which the nitrogen-containing moiety is a modified nucleotide base. They are commonly used as antiviral products to prevent viral replication in infected cells." [] synonym: "nucleoside analogues" RELATED [ChEBI:] is_a: CHEBI:21731 [Term] id: CHEBI:62052 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc def: "The N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." [] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-NHAc" RELATED [JCBN:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-18-13(30)12(29)16(8(4-24)33-18)36-20-15(32)17(10(27)7(3-23)35-20)37-19-14(31)11(28)9(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWDHUCVHZRWBKR-IGXBOIGJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00304 "KEGG GLYCAN" xref: Reaxys:8377313 "Reaxys Registry Number" xref: CiteXplore:12151204 "PubMed citation" is_a: CHEBI:21731 [Term] id: CHEBI:62054 name: 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-N3 def: "The N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group." [] synonym: "2-deoxy-alpha-D-lyxo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl azide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl azide" RELATED [ChEBI:] synonym: "C18H31N3O14" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31N3O14/c19-21-20-17-13(29)12(28)15(8(4-24)32-17)35-18-14(30)16(11(27)7(3-23)33-18)34-9-1-5(25)10(26)6(2-22)31-9/h5-18,22-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVVXICPCZVBVSE-MLFZLMIFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12151204 "PubMed citation" xref: Reaxys:9242042 "Reaxys Registry Number" is_a: CHEBI:21731 is_a: CHEBI:22680 is_a: CHEBI:63339 [Term] id: CHEBI:62059 name: 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc def: "The N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." [] synonym: "3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(11(5-24)32-18)35-20-15(31)17(12(28)10(4-23)34-20)36-19-8(27)2-7(26)9(3-22)33-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRHSTYWPDVNOSM-KKBPQJLLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12151204 "PubMed citation" xref: Reaxys:9243153 "Reaxys Registry Number" is_a: CHEBI:21731 is_a: CHEBI:63339 [Term] id: CHEBI:62060 name: 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc def: "The N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." [] synonym: "4-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(10(5-24)33-18)35-20-15(31)17(12(28)9(4-23)34-20)36-19-11(27)8(26)2-7(3-22)32-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KONSXHPNYHLRJI-SDZDCRGESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12151204 "PubMed citation" xref: Reaxys:9243401 "Reaxys Registry Number" is_a: CHEBI:21731 is_a: CHEBI:63339 [Term] id: CHEBI:62062 name: 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc def: "The N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." [] synonym: "6-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-9(25)11(27)14(30)19(32-5)36-17-10(26)7(3-22)34-20(15(17)31)35-16-8(4-23)33-18(21-6(2)24)13(29)12(16)28/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEQZUTPKVDSXMR-LPNIXPJGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12151204 "PubMed citation" xref: Reaxys:9242890 "Reaxys Registry Number" is_a: CHEBI:21731 is_a: CHEBI:63339 [Term] id: CHEBI:60481 name: N',N'',N'''-triacetylfusarinine C def: "An hydroxamate siderophore produced by several fungal species." [] synonym: "triacetylfusarinine C" RELATED [SUBMITTER:] synonym: "triacetylfusigen" RELATED [SUBMITTER:] synonym: "ferric triacetylfusarinine C" RELATED [SUBMITTER:] synonym: "{N,N',N''-[(3S,9Z,15S,21Z,27S,33Z)-7,19,31-tri(hydroxy-kappaO)-10,22,34-trimethyl-2,14,26-trioxo-8,20,32-tri(oxo-kappaO)-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-3,15,27-triyl]triacetamidato(3-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "TAF" RELATED [SUBMITTER:] synonym: "N,N,N-triacetylfusarinine C" RELATED [ChEBI:] synonym: "C39H57FeN6O15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C2=[O+]4)O5)C(\\C=C(C)/CCOC1=O)=[O+]6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVTVLVVAXJPKM-IJGXQDLJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59200-35-0 "CAS Registry Number" xref: CiteXplore:16113265 "PubMed citation" is_a: CHEBI:33892 is_a: CHEBI:35352 [Term] id: CHEBI:36684 name: organohalogen compound def: "A compound containing at least one carbon-halogen bond." [] synonym: "organohalogen compounds" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:37578 [Term] id: CHEBI:36683 name: organochlorine compound def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." [] synonym: "chlororganische Verbindungen" RELATED [ChEBI:] synonym: "chloroorganic compounds" RELATED [ChEBI:] synonym: "organochlorine compounds" RELATED [ChEBI:] synonym: "organochlorine compound" EXACT [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:23117 [Term] id: CHEBI:34696 name: dieldrin def: "An organochlorine insecticide that has formula C12H8Cl6O." [] synonym: "2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-" RELATED [NIST Chemistry WebBook:] synonym: "(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene" RELATED [ChEBI:] synonym: "1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus:] synonym: "Dieldrin" EXACT [KEGG COMPOUND:] synonym: "rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-" RELATED InChI [ChEBI:] synonym: "InChIKey=DFBKLUNHFCTMDC-PICURKEMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60-57-1 "CAS Registry Number" xref: ChEMBL:1314274 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13718 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-57-1 "CAS Registry Number" xref: KEGG COMPOUND:60-57-1 "CAS Registry Number" is_a: CHEBI:25705 is_a: CHEBI:36683 [Term] id: CHEBI:25829 name: p-p'-N,N-di(2-chloroethyl)aminophenoxyphenylalanine relationship: has_role CHEBI:25435 is_a: CHEBI:36683 [Term] id: CHEBI:25818 name: 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline def: "An organochlorine compound that has formula C12H18Cl2N2." [] synonym: "p-(bis(2-chloroethyl)amino)phenethylamine" RELATED [ChemIDplus:] synonym: "CB 3034" RELATED [ChemIDplus:] synonym: "4-(bis(2-chloroethyl)amino)benzeneethanamine" RELATED [ChemIDplus:] synonym: "p-N,N-di-(2-chloroethyl)aminophenylethylamine" RELATED [ChemIDplus:] synonym: "4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18Cl2N2" RELATED FORMULA [ChEBI:] synonym: "NCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PJKCNYLAFQAJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3292665 "Beilstein Registry Number" xref: ChemIDplus:58880-18-5 "CAS Registry Number" is_a: CHEBI:36683 [Term] id: CHEBI:25434 name: bis(2-chloroethyl) sulfide def: "An ethyl sulfide that has formula C4H8Cl2S." [] synonym: "Yperite" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" RELATED [IUPAC:] synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus:] synonym: "mustard gas" RELATED [ChemIDplus:] synonym: "Senfgas" RELATED [NIST Chemistry WebBook:] synonym: "Lost" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-chloroethyl)sulfane" RELATED [IUPAC:] synonym: "bis(2-chloroethyl) sulphide" RELATED [NIST Chemistry WebBook:] synonym: "sulfur mustard" RELATED [ChemIDplus:] synonym: "1,1'-thiobis(2-chloroethane)" RELATED [NIST Chemistry WebBook:] synonym: "C4H8Cl2S" RELATED FORMULA [ChEBI:] synonym: "ClCCSCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKSKPIVNLNLAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:505-60-2 "CAS Registry Number" xref: ChemIDplus:1733595 "Beilstein Registry Number" xref: Gmelin:324535 "Gmelin Registry Number" xref: NIST Chemistry WebBook:505-60-2 "CAS Registry Number" xref: ChEMBL:554448 "ChEMBL COMPOUND" relationship: has_role CHEBI:22333 is_a: CHEBI:36683 is_a: CHEBI:23996 [Term] id: CHEBI:19333 name: 2,4,6-trichloroanisole def: "A monomethoxybenzene that has formula C7H5Cl3O." [] synonym: "Methyl 2,4,6-trichlorophenyl ether" RELATED [ChemIDplus:] synonym: "1,3,5-trichloro-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-Trichloro-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "Tyrene" RELATED [NIST Chemistry WebBook:] synonym: "C7H5Cl3O" RELATED FORMULA [ChemIDplus:] synonym: "COc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:87-40-1 "CAS Registry Number" xref: ChemIDplus:87-40-1 "CAS Registry Number" is_a: CHEBI:25235 is_a: CHEBI:36683 [Term] id: CHEBI:28298 name: 2,2',4,4',5-pentachlorodiphenyl ether alt_id: CHEBI:19278 alt_id: CHEBI:854 is_a: CHEBI:35618 is_a: CHEBI:36683 [Term] id: CHEBI:38656 name: organochlorine pesticide synonym: "organochlorine pesticides" RELATED [ChEBI:] synonym: "chlororganische Pestizide" RELATED [ChEBI:] synonym: "Organochlorpestizid" RELATED [ChEBI:] is_a: CHEBI:36683 relationship: has_role CHEBI:25944 [Term] id: CHEBI:25705 name: organochlorine insecticide synonym: "organochlorine insecticides" RELATED [ChEBI:] synonym: "chlororganische Insektizide" RELATED [ChEBI:] synonym: "Organochlorinsektizid" RELATED [ChEBI:] relationship: has_role CHEBI:24852 is_a: CHEBI:38656 [Term] id: CHEBI:23457 name: cyclodiene organochlorine insecticide def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." [] synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI:] is_a: CHEBI:25705 [Term] id: CHEBI:34623 name: chlordane def: "A cyclodiene organochlorine insecticide that has formula C10H6Cl8." [] synonym: "1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene" RELATED [ChemIDplus:] synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" RELATED [KEGG COMPOUND:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "Chlordane" EXACT [KEGG COMPOUND:] synonym: "Chlorindan" RELATED [ChemIDplus:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" RELATED [ChemIDplus:] synonym: "C10H6Cl8" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C14176 "KEGG COMPOUND" xref: ChemIDplus:57-74-9 "CAS Registry Number" xref: NIST Chemistry WebBook:57-74-9 "CAS Registry Number" xref: ChEMBL:428162 "ChEMBL COMPOUND" xref: Beilstein:1915474 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:37910 relationship: has_role CHEBI:38999 is_a: CHEBI:23457 [Term] id: CHEBI:39068 name: cis-chlordane def: "A chlordane that has formula C10H6Cl8." [] synonym: "(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-IDTQJTQFSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5103-71-9 "CAS Registry Number" xref: Beilstein:2221008 "Beilstein Registry Number" is_a: CHEBI:34623 [Term] id: CHEBI:39069 name: trans-chlordane def: "A chlordane that has formula C10H6Cl8." [] synonym: "(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "trans-gamma-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-OESJLNMISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:5103-74-2 "CAS Registry Number" xref: Beilstein:2221007 "Beilstein Registry Number" is_a: CHEBI:34623 [Term] id: CHEBI:38630 name: indoxacarb def: "An organochlorine insecticide that has formula C22H17ClF3N3O7." [] synonym: "methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Steward" RELATED [ChemIDplus:] synonym: "indoxacarb" EXACT [ChemIDplus:] synonym: "C22H17ClF3N3O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBCVPMMZEGZULK-NRFANRHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8366683 "Beilstein Registry Number" xref: ChEMBL:430546 "ChEMBL COMPOUND" xref: ChemIDplus:173584-44-6 "CAS Registry Number" is_a: CHEBI:25705 relationship: has_role CHEBI:38634 [Term] id: CHEBI:38887 name: pyridalyl def: "An organofluorine insecticide that has formula C18H14Cl4F3NO3." [] synonym: "pyridalyl" EXACT [ChemIDplus:] synonym: "2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14Cl4F3NO3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEHJMNVBLRLZKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:179101-81-6 "CAS Registry Number" is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:6842 name: methoxychlor def: "An organochlorine insecticide that has formula C16H15Cl3O2." [] synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "Methoxychlor" EXACT [KEGG COMPOUND:] synonym: "dimethoxy-DDT" RELATED [ChemIDplus:] synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "methoxy-DDT" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-methoxychlor" RELATED [NIST Chemistry WebBook:] synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C16H15Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKOZHOLGAGEJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:72-43-5 "CAS Registry Number" xref: ChemIDplus:2057367 "Beilstein Registry Number" xref: ChEMBL:428167 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:72-43-5 "CAS Registry Number" xref: ChemIDplus:72-43-5 "CAS Registry Number" xref: Gmelin:513417 "Gmelin Registry Number" xref: KEGG COMPOUND:C11043 "KEGG COMPOUND" is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:39161 [Term] id: CHEBI:39167 name: chloropyridyl insecticide is_a: CHEBI:25705 [Term] id: CHEBI:34852 name: mirex def: "A chlorocarbon that has formula C10Cl12." [] synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "perchlorodihomocubane" RELATED [ChemIDplus:] synonym: "Mirex" EXACT [KEGG COMPOUND:] synonym: "perchloropentacyclodecane" RELATED [ChemIDplus:] synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" RELATED [NIST Chemistry WebBook:] synonym: "Dechlorane" RELATED BRAND_NAME [ChemIDplus:] synonym: "CG-1283" RELATED [ChemIDplus:] synonym: "1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane" RELATED [IUPAC:] synonym: "C10Cl12" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" RELATED InChI [ChEBI:] synonym: "InChIKey=GVYLCNUFSHDAAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1789502 "Gmelin Registry Number" xref: KEGG COMPOUND:2385-85-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2385-85-5 "CAS Registry Number" xref: Beilstein:2010845 "Beilstein Registry Number" xref: Patent:US2724730 "Patent" xref: ChEMBL:481533 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14184 "KEGG COMPOUND" xref: ChemIDplus:2385-85-5 "CAS Registry Number" xref: Patent:US2702305 "Patent" is_a: CHEBI:25705 is_a: CHEBI:39226 [Term] id: CHEBI:39347 name: chlorfenapyr def: "An organofluorine acaricide that has formula C15H11BrClF3N2O." [] synonym: "Chlorfenapyr" EXACT [ChemIDplus:] synonym: "AC 303630" RELATED [ChemIDplus:] synonym: "Pirate" RELATED [ChemIDplus:] synonym: "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "CL 303630" RELATED [ChemIDplus:] synonym: "C15H11BrClF3N2O" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFOCCVIPCEQCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122453-73-0 "CAS Registry Number" xref: Beilstein:6940152 "Beilstein Registry Number" xref: ChEMBL:1310122 "ChEMBL COMPOUND" is_a: CHEBI:38806 is_a: CHEBI:38657 is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:16548 name: chlordecone alt_id: CHEBI:3609 alt_id: CHEBI:23110 alt_id: CHEBI:13968 def: "An organochlorine insecticide that has formula C10Cl10O." [] synonym: "GC 1189" RELATED [ChemIDplus:] synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [ChemIDplus:] synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" RELATED [ChemIDplus:] synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [IUPAC:] synonym: "Kepone" RELATED [KEGG COMPOUND:] synonym: "Chlordecone" EXACT [KEGG COMPOUND:] synonym: "C10Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=LHHGDZSESBACKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1894593 "Beilstein Registry Number" xref: Patent:US2616928 "Patent" xref: ChEMBL:553491 "ChEMBL COMPOUND" xref: ChemIDplus:143-50-0 "CAS Registry Number" xref: Patent:US2616825 "Patent" xref: KEGG COMPOUND:143-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C01792 "KEGG COMPOUND" xref: NIST Chemistry WebBook:143-50-0 "CAS Registry Number" is_a: CHEBI:25705 [Term] id: CHEBI:38657 name: organochlorine acaricide synonym: "organochlorine acaricides" RELATED [ChEBI:] synonym: "chlororganische Akarizide" RELATED [ChEBI:] relationship: has_role CHEBI:22153 is_a: CHEBI:38656 [Term] id: CHEBI:39330 name: tetradifon def: "An organochlorine acaricide that has formula C12H6Cl4O2S." [] synonym: "4-chlorophenyl 2,4,5-trichlorophenyl sulfone" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetradifon" EXACT [ChemIDplus:] synonym: "2,4,5,4'-tetrachlorodiphenyl sulfone" RELATED [ChemIDplus:] synonym: "C12H6Cl4O2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLGCXEBRWGEOQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116-29-0 "CAS Registry Number" xref: NIST Chemistry WebBook:116-29-0 "CAS Registry Number" xref: ChEMBL:481516 "ChEMBL COMPOUND" xref: ChemIDplus:2292528 "Beilstein Registry Number" is_a: CHEBI:38657 [Term] id: CHEBI:39361 name: flumethrin def: "An organofluorine acaricide that has formula C28H22Cl2FNO3." [] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H22Cl2FNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWCBRDRVXHABN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2925940 "Beilstein Registry Number" xref: ChemIDplus:69770-45-2 "CAS Registry Number" relationship: has_role CHEBI:39259 is_a: CHEBI:38657 relationship: has_role CHEBI:39116 is_a: CHEBI:38806 [Term] id: CHEBI:3131 name: bithionol def: "Diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders." [] synonym: "Bithionol" EXACT [KEGG COMPOUND:] synonym: "2,2'-sulfanediylbis(4,6-dichlorophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bithionol sulfide" RELATED [ChemIDplus:] synonym: "2-Hydroxy-3,5-dichlorophenyl sulfide" RELATED [ChemIDplus:] synonym: "Bithin" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide" RELATED [ChemIDplus:] synonym: "2,2'-Thiobis(4,6-dichlorophenol)" RELATED [ChEBI:] synonym: "Bis(3,5-dichloro-2-hydroxyphenyl) sulfide" RELATED [ChemIDplus:] synonym: "C12H6Cl4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFIOVJDNOJYLKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07967 "KEGG COMPOUND" xref: KEGG DRUG:D00802 "KEGG DRUG" xref: ChEMBL:146656 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:97-18-7 "CAS Registry Number" xref: Wikipedia:Bithionol "Wikipedia" xref: Beilstein:2003535 "Beilstein Registry Number" xref: KEGG COMPOUND:97-18-7 "CAS Registry Number" xref: ChemIDplus:97-18-7 "CAS Registry Number" is_a: CHEBI:35683 relationship: has_role CHEBI:35684 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:60644 is_a: CHEBI:38656 [Term] id: CHEBI:39226 name: chlorocarbon def: "Compounds consisting wholly of chlorine and carbon." [] synonym: "chlorocarbon" EXACT [ChEBI:] synonym: "chlorocarbons" RELATED [ChEBI:] synonym: "chlorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36683 [Term] id: CHEBI:51996 name: perchlorofulvalene def: "A fulvalene that has formula C10Cl8." [] synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadiene-1-ylidene" RELATED [ChemIDplus:] synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene" RELATED [ChemIDplus:] synonym: "octachlorofulvalene" RELATED [ChemIDplus:] synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene" RELATED [ChemIDplus:] synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "octachloropentafulvalene" RELATED [ChemIDplus:] synonym: "2,2',3,3',4,4',5,5'-octachloro-1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "octachlorobicyclopentadienylidene" RELATED [NIST Chemistry WebBook:] synonym: "C10Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14" RELATED InChI [ChEBI:] synonym: "InChIKey=KWINUFZNQMNMJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6298-65-3 "CAS Registry Number" xref: Beilstein:2059601 "Beilstein Registry Number" xref: Gmelin:488390 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6298-65-3 "CAS Registry Number" is_a: CHEBI:51995 is_a: CHEBI:39226 [Term] id: CHEBI:17184 name: chlordecone alcohol alt_id: CHEBI:23111 alt_id: CHEBI:13969 alt_id: CHEBI:3610 def: "An organochlorine compound that has formula C10H2Cl10O." [] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-ol" RELATED [IUPAC:] synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "reduced kepone" RELATED [ChEBI:] synonym: "Chlordecone alcohol" EXACT [KEGG COMPOUND:] synonym: "C10H2Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBEIHNKADVMCJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2160427 "Beilstein Registry Number" xref: ChemIDplus:1034-41-9 "CAS Registry Number" xref: KEGG COMPOUND:C02817 "KEGG COMPOUND" is_a: CHEBI:36683 [Term] id: CHEBI:50932 name: (E)-chlorprothixene def: "An organochlorine compound that has formula C18H18ClNS." [] synonym: "(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClNS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01239 "DrugBank" xref: Beilstein:265722 "Beilstein Registry Number" xref: ChEMBL:247632 "ChEMBL COMPOUND" relationship: is_enantiomer_of CHEBI:50931 is_a: CHEBI:36683 [Term] id: CHEBI:39161 name: 1,1,1-trichloro-2,2-diphenylethane def: "An organochlorine compound that has formula C14H11Cl3." [] synonym: "DPT" RELATED [ChemIDplus:] synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" RELATED [ChemIDplus:] synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-diphenyl-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "DPE" RELATED [ChemIDplus:] synonym: "2,2-diphenyl-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-diphenylethane" EXACT [ChemIDplus:] synonym: "C14H11Cl3" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADGQTHIZZOKGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1963701 "Beilstein Registry Number" xref: ChemIDplus:2971-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2971-22-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38884 is_a: CHEBI:36683 [Term] id: CHEBI:34718 name: 1-chloro-2,4-dinitrobenzene def: "A chlorobenzene compound with two nitro substituents in the 2- and 4-positions." [] synonym: "DNCB" RELATED [ChEBI:] synonym: "Dinitrochlorobenzene" RELATED [KEGG COMPOUND:] synonym: "1-Chloro-2,4-dinitrobenzol" RELATED [ChemIDplus:] synonym: "1-Chloro-2,4-dinitrobenzene" EXACT [KEGG COMPOUND:] synonym: "2,4-Dinitrochlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "Chlorodinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenyl chloride" RELATED [ChemIDplus:] synonym: "Dncb" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "1,3-Dinitro-4-chlorobenzene" RELATED [ChemIDplus:] synonym: "6-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "Cdnb" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitro-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "C6H3ClN2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAHLCBVHPDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14397 "KEGG COMPOUND" xref: Beilstein:613161 "Beilstein Registry Number" xref: ChemIDplus:97-00-7 "CAS Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: CiteXplore:3180787 "PubMed citation" xref: CiteXplore:7059096 "PubMed citation" xref: CiteXplore:1640019 "PubMed citation" xref: ChEMBL:193528 "ChEMBL COMPOUND" xref: CiteXplore:18775882 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:7179722 "PubMed citation" xref: Gmelin:28481 "Gmelin Registry Number" xref: KEGG COMPOUND:97-00-7 "CAS Registry Number" xref: CiteXplore:1155304 "PubMed citation" xref: CiteXplore:19171927 "PubMed citation" xref: NIST Chemistry WebBook:97-00-7 "CAS Registry Number" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:18316151 "PubMed citation" xref: CiteXplore:15009707 "PubMed citation" xref: CiteXplore:1982449 "PubMed citation" xref: CiteXplore:6446435 "PubMed citation" is_a: CHEBI:36683 is_a: CHEBI:35716 relationship: has_role CHEBI:53000 [Term] id: CHEBI:53053 name: 1-chloro-2,4,6-trinitrobenzene def: "A chlorobenzene compound with three nitro substituents in the 2-, 4- and 6-positions." [] synonym: "Trinitrochlorobenzene" RELATED [ChEBI:] synonym: "2,4,6-Trinitrochlorobenzene" RELATED [ChemIDplus:] synonym: "TNCB" RELATED [ChEBI:] synonym: "Tncb" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-Trinitro-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "2-Chloro-1,3,5-trinitrobenzene" RELATED [ChemIDplus:] synonym: "Picryl chloride" RELATED [ChemIDplus:] synonym: "2-chloro-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Chloro-2,4,6-trinitrobenzene" EXACT [ChemIDplus:] synonym: "C6H2ClN3O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJRJRUMKQCMYDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:88-88-0 "CAS Registry Number" xref: CiteXplore:9326394 "PubMed citation" xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: Gmelin:241377 "Gmelin Registry Number" xref: CiteXplore:3918942 "PubMed citation" xref: Wikipedia:Picryl_chloride "Wikipedia" xref: ChemIDplus:88-88-0 "CAS Registry Number" xref: CiteXplore:15696100 "PubMed citation" xref: CiteXplore:12809997 "PubMed citation" xref: Beilstein:1588666 "Beilstein Registry Number" xref: CiteXplore:16675348 "PubMed citation" xref: CiteXplore:7843258 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:36683 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:63490 [Term] id: CHEBI:53399 name: poly(4-chloromethlystyrene) def: "A polymer composed of repeating 1-(chloromethyl)-4-ethylbenzene units." [] synonym: "poly{1-[4-(chloromethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(4-chloromethyl styrene)" RELATED [SUBMITTER:] synonym: "poly(p-chloromethyl styrene)" RELATED [SUBMITTER:] synonym: "poly[1-(chloromethyl)-4-vinylbenzene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-chloromethylstyrene)" RELATED [SUBMITTER:] synonym: "(C9H9Cl)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53270 is_a: CHEBI:36683 [Term] id: CHEBI:59585 name: clondronate(2-) def: "The dianion resulting from the removal of two protons from clondronic acid." [] synonym: "clodronate" RELATED [ChEBI:] synonym: "clodronate dianion" RELATED [ChEBI:] synonym: "dichloromethylene-1,1-bis(hydrogen phosphate)" RELATED [ChEBI:] synonym: "(dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromethylenebisphosphonate" RELATED [ChEBI:] synonym: "CH2Cl2O6P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5816842 "Beilstein Registry Number" is_a: CHEBI:36683 relationship: is_conjugate_base_of CHEBI:110423 [Term] id: CHEBI:556580 name: fenticlor def: "A diaryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine." [] synonym: "2,2'-Thiobis4-chlorophenol" RELATED [NIST Chemistry WebBook:] synonym: "fenticlorum" RELATED INN [ChemIDplus:] synonym: "2,2'-sulfanediylbis(4-chlorophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "fenticloro" RELATED INN [ChemIDplus:] synonym: "2,2'-Thiobis(4-chlorophenol)" RELATED [ChemIDplus:] synonym: "fenticlor" RELATED INN [KEGG DRUG:] synonym: "Fentichlor" RELATED [ChemIDplus:] synonym: "Bis(2-hydroxy-5-chlorophenyl)sulfide" RELATED [ChemIDplus:] synonym: "2,2'-Dihydroxy-5,5'-dichlorophenyl sulfide" RELATED [ChemIDplus:] synonym: "5,5'-Dichloro-2,2'-dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "Bis(2-hydroxy-5-chlorophenyl) sulfide" RELATED [ChemIDplus:] synonym: "Phentichlorum" RELATED [ChemIDplus:] synonym: "C12H8Cl2O2S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANUSOIHIIPAHJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3679565 "PubMed citation" xref: ChemIDplus:97-24-5 "CAS Registry Number" xref: NIST Chemistry WebBook:97-24-5 "CAS Registry Number" xref: Beilstein:2057140 "Beilstein Registry Number" xref: KEGG DRUG:D04164 "KEGG DRUG" is_a: CHEBI:35683 is_a: CHEBI:36683 relationship: has_role CHEBI:35441 [Term] id: CHEBI:47291 name: 3-chloro-D-alanine zwitterion def: "Zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "3-chloro-D-alanine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-3-chloropropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-chloropropanoate" RELATED [PDBeChem:] synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:C2N "PDBeChem" is_a: CHEBI:35238 is_a: CHEBI:36683 relationship: is_tautomer_of CHEBI:17092 [Term] id: CHEBI:60701 name: 5-chloropentanoic acid def: "An organochlorine compound comprising pentanoic acid with a 5-chloro substituent." [] synonym: "5-chloropentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chlorovaleric acid" RELATED [ChemIDplus:] synonym: "5-chloro-n-valeric acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-chloropentanoic acid" RELATED [ChEBI:] synonym: "omega-chlorovaleric acid" RELATED [ChEBI:] synonym: "5-chloro-valeric acid" RELATED [ChEBI:] synonym: "5-chloro-pentanoic acid" RELATED [ChEBI:] synonym: "C5H9ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YSXDKDWNIPOSMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1745183 "Reaxys Registry Number" xref: ChemIDplus:1119-46-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1119-46-6 "CAS Registry Number" is_a: CHEBI:36683 [Term] id: CHEBI:34189 name: 2',3',4',5'-tetrachlorobiphenyl-3-ol def: "An organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'." [] synonym: "2',3',4',5'-Tetrachloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',3',4',5'-tetrachloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3',4',5'-Tetrachloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "C12H6Cl4O" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNSUIQQZIUKGPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8325291 "Beilstein Registry Number" xref: KEGG COMPOUND:C14733 "KEGG COMPOUND" xref: ChemIDplus:67651-37-0 "CAS Registry Number" xref: KEGG COMPOUND:67651-37-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:34338 is_a: CHEBI:36683 [Term] id: CHEBI:34192 name: 2',5'-dichlorobiphenyl-3-ol def: "An organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2' and -5'." [] synonym: "2',5'-Dichloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',5'-Dichloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2',5'-Dichloro-(1,1'-biphenyl)-3-ol" RELATED [ChemIDplus:] synonym: "2',5'-dichloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRRLNQOPCMALNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14734 "KEGG COMPOUND" xref: Beilstein:1875685 "Beilstein Registry Number" xref: ChemIDplus:53905-29-6 "CAS Registry Number" xref: KEGG COMPOUND:53905-29-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:34338 is_a: CHEBI:36683 [Term] id: CHEBI:34223 name: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6." [] synonym: "2,3,5,6-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2,3,5,6-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTJLKJPIKUPJIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:363314 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C14196 "KEGG COMPOUND" xref: Reaxys:5571555 "Reaxys Registry Number" xref: KEGG COMPOUND:100702-98-5 "CAS Registry Number" xref: ChemIDplus:100702-98-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:34367 is_a: CHEBI:36683 [Term] id: CHEBI:34267 name: 2-chloro-1,1'-biphenyl-4,4'-diol def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-2." [] synonym: "4,4'-dihydroxy-2'-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "2-chloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-(1,1'-biphenyl)-4,4'-diol" RELATED [KEGG COMPOUND:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1ccc(O)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDDOUBZCBHJDLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14191 "KEGG COMPOUND" xref: KEGG COMPOUND:56858-70-9 "CAS Registry Number" xref: ChemIDplus:56858-70-9 "CAS Registry Number" xref: Reaxys:8685962 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:34367 is_a: CHEBI:36683 [Term] id: CHEBI:19503 name: N-isopropyl-2-chloroacetanilide def: "An anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent." [] synonym: "2-chloro-N-isopropylacetanilide" RELATED [ChEBI:] synonym: "alpha-chloro-N-isopropylacetanilid" RELATED [NIST Chemistry WebBook:] synonym: "Propachlor" RELATED BRAND_NAME [ChemIDplus:] synonym: "alpha-Chloro-N-isopropylacetanilide" RELATED [ChemIDplus:] synonym: "Propachlore" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-isopropyl-alpha-chloroacetanilide" RELATED [UM-BBD:] synonym: "Chloressigsaeure-N-isopropylanilid" RELATED [ChemIDplus:] synonym: "Bexton 4L" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ramrod 65" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-chloro-N-isopropyl-N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitacid" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-Chloro-N-(1-methylethyl)-N-phenylacetamide" RELATED [ChemIDplus:] synonym: "Niticid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Kartex A" RELATED BRAND_NAME [ChemIDplus:] synonym: "C11H14ClNO" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(C(=O)CCl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1918-16-7 "CAS Registry Number" xref: UM-BBD:c0653 "UM-BBD compID" xref: Wikipedia:Propachlor "Wikipedia" xref: Reaxys:2103903 "Reaxys Registry Number" xref: ChemIDplus:1918-16-7 "CAS Registry Number" xref: ChemIDplus:2103903 "Beilstein Registry Number" xref: ChEMBL:918713 "ChEMBL COMPOUND" is_a: CHEBI:13248 is_a: CHEBI:36683 relationship: has_role CHEBI:24527 [Term] id: CHEBI:34908 name: pentachloronitrobenzene def: "A C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide, it is widely used to suppress the growth of fungi in a variety of crops, including cotton, rice and seed grains." [] synonym: "2,3,4,5,6-pentachloronitrobenzene" RELATED [ChEBI:] synonym: "1,2,3,4,5-pentachloro-6-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentachlornitrobenzol" RELATED [ChemIDplus:] synonym: "nitropentachlorobenzene" RELATED [ChemIDplus:] synonym: "Pentachloronitrobenzene" EXACT [KEGG COMPOUND:] synonym: "pentachlornitrobenzol" RELATED [NIST Chemistry WebBook:] synonym: "Quintozene" RELATED [KEGG COMPOUND:] synonym: "PCNB" RELATED [KEGG COMPOUND:] synonym: "PKhNC" RELATED [ChEBI:] synonym: "C6Cl5NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9" RELATED InChI [ChEBI:] synonym: "InChIKey=LKPLKUMXSAEKID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20131084 "PubMed citation" xref: CiteXplore:19429557 "PubMed citation" xref: CiteXplore:22074892 "PubMed citation" xref: CiteXplore:18294675 "PubMed citation" xref: CiteXplore:7027636 "PubMed citation" xref: CiteXplore:19298997 "PubMed citation" xref: Wikipedia:Pentachloronitrobenzene "Wikipedia" xref: CiteXplore:7445521 "PubMed citation" xref: KEGG COMPOUND:C14338 "KEGG COMPOUND" xref: KEGG COMPOUND:82-68-8 "CAS Registry Number" xref: Reaxys:1914324 "Reaxys Registry Number" xref: Patent:US7629159 "Patent" xref: ChemIDplus:82-68-8 "CAS Registry Number" xref: CiteXplore:19959285 "PubMed citation" xref: CiteXplore:20022079 "PubMed citation" xref: CiteXplore:22112041 "PubMed citation" xref: CiteXplore:3311683 "PubMed citation" xref: NIST Chemistry WebBook:82-68-8 "CAS Registry Number" xref: CiteXplore:20560598 "PubMed citation" xref: CiteXplore:IND86085618 "Agricola citation" xref: ChEMBL:542755 "ChEMBL COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:35716 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:25944 [Term] id: CHEBI:37141 name: organobromine compound def: "A compound containing at least one carbon-bromine bond." [] synonym: "organobromine compounds" RELATED [ChEBI:] synonym: "bromoorganic compound" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:22928 [Term] id: CHEBI:37158 name: bromocarboxylic acid is_a: CHEBI:37141 [Term] id: CHEBI:58999 name: 2,4-dinitrobromobenzene def: "Bromobenzene substituted at C-2 and -4 with nitro groups." [] synonym: "DNBB" RELATED [ChEBI:] synonym: "1-bromo-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitrophenyl bromide" RELATED [ChemIDplus:] synonym: "o,p-Dinitrophenyl bromide" RELATED [ChemIDplus:] synonym: "4-Bromo-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "C6H3BrN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBOPJYORIDJAFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:584-48-5 "CAS Registry Number" xref: Beilstein:1113294 "Beilstein Registry Number" xref: NIST Chemistry WebBook:584-48-5 "CAS Registry Number" xref: CiteXplore:9062745 "PubMed citation" is_a: CHEBI:37141 is_a: CHEBI:48109 [Term] id: CHEBI:59857 name: benzyl bromides def: "Compounds containing a (bromomethyl)benzene skeleton." [] synonym: "benzylic bromides" RELATED [ChEBI:] synonym: "benzylic bromide" RELATED [ChEBI:] is_a: CHEBI:59851 is_a: CHEBI:37141 [Term] id: CHEBI:59858 name: benzyl bromide def: "Toluene substituted on the alpha-carbon with bromine." [] synonym: "alpha-bromotoluene" RELATED [ChemIDplus:] synonym: "(bromomethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromophenylmethane" RELATED [ChemIDplus:] synonym: "Phenylmethyl bromide" RELATED [ChemIDplus:] synonym: "C7H7Br" RELATED FORMULA [ChEBI:] synonym: "BrCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGEZXYOZHKGVCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:358801 "Beilstein Registry Number" xref: ChemIDplus:100-39-0 "CAS Registry Number" xref: ChEMBL:731249 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:100-39-0 "CAS Registry Number" is_a: CHEBI:59857 [Term] id: CHEBI:62822 name: 4-nitrobenzyl bromide def: "A C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position." [] synonym: "alpha-Bromo-p-nitrotoluene" RELATED [ChemIDplus:] synonym: "1-(bromomethyl)-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Bromomethyl)nitrobenzene" RELATED [ChemIDplus:] synonym: "p-Nitrobenzyl bromide" RELATED [ChemIDplus:] synonym: "alpha-Bromo-4-nitrotoluene" RELATED [ChemIDplus:] synonym: "p-(Bromomethyl)nitrobenzene" RELATED [ChemIDplus:] synonym: "Nitrobenzyl bromide" RELATED [ChemIDplus:] synonym: "alpha-Bromoparanitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "C7H6BrNO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(CBr)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VOLRSQPSJGXRNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9565311 "PubMed citation" xref: CiteXplore:19739607 "PubMed citation" xref: ChEMBL:392911 "ChEMBL COMPOUND" xref: CiteXplore:14505719 "PubMed citation" xref: ChemIDplus:100-11-8 "CAS Registry Number" xref: NIST Chemistry WebBook:100-11-8 "CAS Registry Number" xref: CiteXplore:20092329 "PubMed citation" xref: CiteXplore:6530466 "PubMed citation" xref: CiteXplore:2282796 "PubMed citation" xref: CiteXplore:19928804 "PubMed citation" xref: CiteXplore:7190617 "PubMed citation" xref: CiteXplore:20940038 "PubMed citation" xref: Reaxys:742796 "Reaxys Registry Number" xref: Patent:WO2010052536 "Patent" is_a: CHEBI:35716 is_a: CHEBI:59857 relationship: has_role CHEBI:50904 [Term] id: CHEBI:37142 name: organoiodine compound def: "An organoiodine compound is a compound containing at least one carbon-iodine bond." [] synonym: "organoiodine compounds" RELATED [ChEBI:] synonym: "organoiodine compound" EXACT [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:24860 [Term] id: CHEBI:16355 name: 1-iodo-2-methoxybenzene alt_id: CHEBI:11603 alt_id: CHEBI:19666 alt_id: CHEBI:1175 def: "An organoiodine compound that has formula C7H7IO." [] synonym: "1-iodo-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iodophenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "C7H7IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVQWNQBEUKXONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03575 "KEGG COMPOUND" is_a: CHEBI:35618 is_a: CHEBI:37142 [Term] id: CHEBI:59000 name: 2,4-dinitroiodobenzene def: "Iodobenzene substituted at C-2 and -4 with nitro groups." [] synonym: "4-iodo-1,3-dintrobenzene" RELATED [ChEBI:] synonym: "2,4-dinitro-1-iodobenzene" RELATED [ChEBI:] synonym: "6-iodo-1,3-dintrobenzene" RELATED [ChEBI:] synonym: "1-iodo-2,4-dinitrobenzene" RELATED [ChEBI:] synonym: "C6H3IN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXMKXMJLXRTQSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:709-49-9 "CAS Registry Number" xref: Beilstein:1113584 "Beilstein Registry Number" is_a: CHEBI:48109 is_a: CHEBI:37142 [Term] id: CHEBI:31705 name: iodixanol def: "A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography." [] synonym: "iodixanol" RELATED INN [ChemIDplus:] synonym: "5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)" RELATED [ChemIDplus:] synonym: "iodixanolum" RELATED INN [ChemIDplus:] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44I6N6O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBQNWMBBSKPBAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7245697 "Beilstein Registry Number" xref: DrugBank:DB01249 "DrugBank" xref: ChEMBL:774458 "ChEMBL COMPOUND" xref: ChemIDplus:92339-11-2 "CAS Registry Number" xref: KEGG DRUG:D01474 "KEGG DRUG" xref: Wikipedia:Iodixanol "Wikipedia" is_a: CHEBI:37142 relationship: has_role CHEBI:37338 [Term] id: CHEBI:37143 name: organofluorine compound def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." [] synonym: "fluoroorganic compound" RELATED [ChEBI:] synonym: "fluororganische Verbindungen" RELATED [ChEBI:] synonym: "organofluorine compound" EXACT [ChEBI:] synonym: "fluoroorganic compounds" RELATED [ChEBI:] synonym: "organofluorine compounds" RELATED [ChEBI:] synonym: "fluoroorganics" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:24062 [Term] id: CHEBI:35551 name: fluoroalkanoic acid synonym: "fluoroalkanoic acids" RELATED [ChEBI:] is_a: CHEBI:37143 [Term] id: CHEBI:35546 name: perfluorodecanoic acid def: "A fluoroalkanoic acid that has formula C10HF19O2." [] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "perfluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "Ndfda" RELATED [ChemIDplus:] synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PFDA" RELATED [ChemIDplus:] synonym: "perfluorodecanoic acid" EXACT [ChemIDplus:] synonym: "nonadecafluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "C10HF19O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" RELATED InChI [ChEBI:] synonym: "InChIKey=PCIUEQPBYFRTEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1810811 "Beilstein Registry Number" xref: ChEMBL:1325608 "ChEMBL COMPOUND" xref: Gmelin:35659 "Gmelin Registry Number" xref: ChemIDplus:335-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:335-76-2 "CAS Registry Number" is_a: CHEBI:35551 [Term] id: CHEBI:38679 name: fluorobiphenyl is_a: CHEBI:37143 [Term] id: CHEBI:38805 name: organofluorine pesticide synonym: "organofluorine pesticides" RELATED [ChEBI:] synonym: "fluororganische Pestizide" RELATED [ChEBI:] synonym: "fluoroorganic pesticide" RELATED [ChEBI:] is_a: CHEBI:37143 [Term] id: CHEBI:38804 name: organofluorine insecticide synonym: "fluororganische Insektizide" RELATED [ChEBI:] synonym: "organofluorine insecticides" RELATED [ChEBI:] synonym: "fluoroorganic insecticide" RELATED [ChEBI:] is_a: CHEBI:38805 [Term] id: CHEBI:39291 name: flonicamid def: "An organofluorine insecticide that has formula C9H6F3N3O." [] synonym: "N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Flonicamid" EXACT [ChemIDplus:] synonym: "C9H6F3N3O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccncc1C(=O)NCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)" RELATED InChI [ChEBI:] synonym: "InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:158062-67-0 "CAS Registry Number" xref: ChEMBL:1323463 "ChEMBL COMPOUND" is_a: CHEBI:38804 [Term] id: CHEBI:38806 name: organofluorine acaricide synonym: "organofluorine acaricides" RELATED [ChEBI:] synonym: "fluoroorganic acaricide" RELATED [ChEBI:] synonym: "fluororganische Akarizide" RELATED [ChEBI:] is_a: CHEBI:38805 relationship: has_role CHEBI:22153 [Term] id: CHEBI:39329 name: etoxazole def: "An organofluorine acaricide that has formula C21H23F2NO2." [] synonym: "2-(2,6-difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole" RELATED [ChemIDplus:] synonym: "Etoxazole" EXACT [ChemIDplus:] synonym: "4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H23F2NO2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXSZQYVWNJNRAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:153233-91-1 "CAS Registry Number" xref: Beilstein:8930214 "Beilstein Registry Number" xref: ChEMBL:1322245 "ChEMBL COMPOUND" is_a: CHEBI:38806 [Term] id: CHEBI:38824 name: fluorocarbon def: "Compounds consisting wholly of fluorine and carbon." [] synonym: "fluorocarbon" EXACT [ChEBI:] synonym: "fluorocarbons" RELATED [ChEBI:] synonym: "fluorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37143 [Term] id: CHEBI:38848 name: perfluorodecalin def: "A fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute." [] synonym: "octadecafluorodecaline" RELATED [NIST Chemistry WebBook:] synonym: "FDC" RELATED [ChEBI:] synonym: "decahydrooctadecafluoronaphthalene" RELATED [ChemIDplus:] synonym: "octadecafluorodecahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Perflunafene" RELATED [ChemIDplus:] synonym: "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "perfluorodecalin" EXACT [ChemIDplus:] synonym: "C10F18" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16" RELATED InChI [ChEBI:] synonym: "InChIKey=UWEYRJFJVCLAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:306-94-5 "CAS Registry Number" xref: Gmelin:1438536 "Gmelin Registry Number" xref: CiteXplore:19682704 "PubMed citation" xref: Wikipedia:Perfluorodecalin "Wikipedia" xref: CiteXplore:22006656 "PubMed citation" xref: ChemIDplus:2067113 "Beilstein Registry Number" xref: NIST Chemistry WebBook:306-94-5 "CAS Registry Number" xref: ChEMBL:895013 "ChEMBL COMPOUND" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:38853 relationship: has_role CHEBI:38849 relationship: has_role CHEBI:46787 [Term] id: CHEBI:38866 name: tetrafluoroethene def: "A fluorocarbon that has formula C2F4." [] synonym: "1,1,2,2-tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "TFE" RELATED [ChemIDplus:] synonym: "Tetrafluoraethen" RELATED [ChEBI:] synonym: "C2F4" RELATED [IUPAC:] synonym: "tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "perfluoroethene" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroethylene" RELATED [ChemIDplus:] synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrafluoraethylen" RELATED [ChEBI:] synonym: "F2C=CF2" RELATED [IUPAC:] synonym: "Perfluoraethylen" RELATED [ChEBI:] synonym: "C2F4" RELATED FORMULA [ChEBI:] synonym: "FC(F)=C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=BFKJFAAPBSQJPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1740275 "Beilstein Registry Number" xref: NIST Chemistry WebBook:116-14-3 "CAS Registry Number" xref: Gmelin:25997 "Gmelin Registry Number" xref: ChemIDplus:116-14-3 "CAS Registry Number" xref: Beilstein:1098492 "Beilstein Registry Number" xref: ChEMBL:660974 "ChEMBL COMPOUND" is_a: CHEBI:38824 [Term] id: CHEBI:39429 name: hexafluoroacetone def: "An organofluorine compound that has formula C3F6O." [] synonym: "1,1,1,3,3,3-hexafluoroacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "(CF3)2CO" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,3,3,3-hexafluoro-2-propanone" RELATED [ChemIDplus:] synonym: "6FK" RELATED [ChemIDplus:] synonym: "perfluoro-2-propanone" RELATED [ChemIDplus:] synonym: "hexafluoropropanone" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroacetone" RELATED [ChemIDplus:] synonym: "C3F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" RELATED InChI [ChEBI:] synonym: "InChIKey=VBZWSGALLODQNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:684-16-2 "CAS Registry Number" xref: Beilstein:607236 "Beilstein Registry Number" xref: Gmelin:27263 "Gmelin Registry Number" xref: ChemIDplus:684-16-2 "CAS Registry Number" is_a: CHEBI:37143 [Term] id: CHEBI:47852 name: fluoroalcohol is_a: CHEBI:37143 [Term] id: CHEBI:63922 name: fluorotelomer alcohol def: "A fluoroalcohol that consists of a fluorotelomer containing an alcohol functional group. The structure of a fluorotelomer alcohol is most commonly F(CF2)nCH2CH2OH, where n is an even number." [] synonym: "fluorotelomer alcohols" RELATED [ChEBI:] xref: Wikipedia:Fluorotelomer_alcohol "Wikipedia" is_a: CHEBI:47852 [Term] id: CHEBI:52172 name: nilotinib def: "An organofluorine compound that has formula C28H22F3N7O." [] synonym: "AMN107" RELATED [ChemIDplus:] synonym: "nilotinib" RELATED INN [WHO MedNet:] synonym: "4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "nilotinibum" RELATED INN [ChEBI:] synonym: "AMN 107" RELATED [ChemIDplus:] synonym: "C28H22F3N7O" RELATED FORMULA [ChEBI:] synonym: "Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:526660 "ChEMBL COMPOUND" xref: ChemIDplus:641571-10-0 "CAS Registry Number" xref: KEGG DRUG:D08953 "KEGG DRUG" xref: Wikipedia:Nilotinib "Wikipedia" is_a: CHEBI:37143 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:38637 [Term] id: CHEBI:53049 name: 1-fluoro-2,4-dinitrobenzene def: "A fluorobenzene compound with two nitro substituents in the 2- and 4-positions." [] synonym: "2,4-DNFB" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzene fluoride" RELATED [ChemIDplus:] synonym: "DNFB" RELATED [ChemIDplus:] synonym: "FDNB" RELATED [ChemIDplus:] synonym: "2,4-Dnfb" RELATED [NIST Chemistry WebBook:] synonym: "1-fluoro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoro-2,4-dinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrofluorobenzene" RELATED [ChemIDplus:] synonym: "1-Fluoro-2,4-dinitrobenzene" EXACT [ChemIDplus:] synonym: "2,4-Dinitrophenyl fluoride" RELATED [ChemIDplus:] synonym: "DFB" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-Fluorodinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitro-1-fluorobenzene" RELATED [ChemIDplus:] synonym: "Fluorodinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzenefluoride" RELATED [ChemIDplus:] synonym: "Dinitrofluorobenzene" RELATED [ChemIDplus:] synonym: "C6H3FN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOTKRQAVGJMPNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15307184 "PubMed citation" xref: CiteXplore:2420897 "PubMed citation" xref: CiteXplore:8466279 "PubMed citation" xref: Beilstein:398632 "Beilstein Registry Number" xref: Gmelin:564641 "Gmelin Registry Number" xref: NIST Chemistry WebBook:70-34-8 "CAS Registry Number" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:11739495 "PubMed citation" xref: CiteXplore:15328335 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: ChEMBL:376800 "ChEMBL COMPOUND" xref: ChemIDplus:70-34-8 "CAS Registry Number" xref: CiteXplore:18827366 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" is_a: CHEBI:35716 is_a: CHEBI:37143 relationship: has_role CHEBI:33286 [Term] id: CHEBI:9130 name: sevoflurane def: "An ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups." [] synonym: "Sevofluran" RELATED [ChemIDplus:] synonym: "Sevofluranum" RELATED INN [ChemIDplus:] synonym: "Sevoflurane" RELATED INN [ChemIDplus:] synonym: "1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane" RELATED [ChemIDplus:] synonym: "Sevoflurano" RELATED INN [ChemIDplus:] synonym: "C4H3F7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FCOC(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Sevoflurane "Wikipedia" xref: ChemIDplus:28523-86-6 "CAS Registry Number" xref: Beilstein:2041023 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28523-86-6 "CAS Registry Number" xref: Patent:DE1954268 "Patent" xref: Patent:US3689571 "Patent" xref: DrugBank:28523-86-6 "CAS Registry Number" xref: KEGG COMPOUND:28523-86-6 "CAS Registry Number" xref: KEGG DRUG:28523-86-6 "CAS Registry Number" xref: DrugBank:DB01236 "DrugBank" xref: KEGG COMPOUND:C07520 "KEGG COMPOUND" xref: ChEMBL:774645 "ChEMBL COMPOUND" xref: KEGG DRUG:D00547 "KEGG DRUG" is_a: CHEBI:37143 is_a: CHEBI:25698 relationship: has_role CHEBI:38870 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35488 relationship: has_functional_parent CHEBI:53505 [Term] id: CHEBI:60635 name: 2-nitro-1-(2-trifluoromethoxyphenyl)ethanone def: "Ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group." [] synonym: "2-nitro-1-[2-(trifluoromethoxy)phenyl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "EMD 335823" RELATED BRAND_NAME [SUBMITTER:] synonym: "C9H6F3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6F3NO4/c10-9(11,12)17-8-4-2-1-3-6(8)7(14)5-13(15)16/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YATRFQSUJUXJHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:13834061 "Reaxys Registry Number" xref: SUBMITTER:216584-50-8 "CAS Registry Number" is_a: CHEBI:35716 is_a: CHEBI:37143 [Term] id: CHEBI:42700 name: 2-deoxy-2-fluoro-beta-L-fucose def: "An organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine." [] synonym: "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-fluoro-beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE" RELATED [PDBeChem:] synonym: "C6H11FO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRKXGKIPOMIQOD-QYESYBIKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5243689 "Beilstein Registry Number" xref: PDBeChem:FUF "PDBeChem" xref: Reaxys:5243689 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:42589 is_a: CHEBI:37143 [Term] id: CHEBI:49137 name: 2-deoxy-2-fluoro-D-glucose def: "A monosaccharide derivative that is glucose in which the hydroxy group at position 2 is replaced by fluorine." [] synonym: "2-deoxy-2-fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:37143 is_a: CHEBI:63367 [Term] id: CHEBI:49135 name: 2-deoxy-2-fluoro-aldehydo-D-glucose def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R,5R)-2-fluoro-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYNUTHNTBLRMT-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5732367 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42758 is_a: CHEBI:49137 [Term] id: CHEBI:49136 name: 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose def: "A 2-deoxy-2-fluoro-aldehydo-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYNUTHNTBLRMT-MXWOLSILSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8319880 "Beilstein Registry Number" xref: ChEMBL:1266395 "ChEMBL COMPOUND" is_a: CHEBI:49135 is_a: CHEBI:49134 [Term] id: CHEBI:49126 name: 2-deoxy-2-fluoro-D-glucopyranose def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680749 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:49137 is_a: CHEBI:49140 [Term] id: CHEBI:49128 name: 2-deoxy-2-fluoro-beta-D-glucose def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907386 "Beilstein Registry Number" is_a: CHEBI:49126 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:49131 name: 2-deoxy-2-((18)F)fluoro-beta-D-glucose def: "A 2-deoxy-2-fluoro-beta-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-RCVQEXLNSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Fludeoxyglucose_F-18 "Wikipedia" xref: ChEMBL:594233 "ChEMBL COMPOUND" xref: Beilstein:7972575 "Beilstein Registry Number" is_a: CHEBI:49130 is_a: CHEBI:49128 [Term] id: CHEBI:49132 name: 2-deoxy-2-fluoro-alpha-D-glucose alt_id: CHEBI:49129 alt_id: CHEBI:42633 def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2FLUORO-GLUCOSE" RELATED [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907387 "Beilstein Registry Number" xref: PDBeChem:G2F "PDBeChem" is_a: CHEBI:49126 relationship: has_parent_hydride CHEBI:17925 [Term] id: CHEBI:31617 name: 2-deoxy-2-((18)F)fluoro-alpha-D-glucose def: "A 2-deoxy-2-fluoro-alpha-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-(fluoro-(18)F)-alpha-D-glucopyranose" RELATED [ChemIDplus:] synonym: "(18)FDG" RELATED [ChemIDplus:] synonym: "Fludeoxyglucose F18" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose" RELATED [ChemIDplus:] synonym: "C6H11FO5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-AHXZWLDOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:105851-17-0 "CAS Registry Number" xref: KEGG DRUG:D01843 "KEGG DRUG" xref: ChEMBL:722931 "ChEMBL COMPOUND" xref: Beilstein:8911359 "Beilstein Registry Number" is_a: CHEBI:49130 is_a: CHEBI:49132 [Term] id: CHEBI:49130 name: 2-deoxy-2-((18)F)fluoro-D-glucopyranose def: "A 2-deoxy-2-((18)F)fluoro-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-GLCXRVCCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2047723 "Beilstein Registry Number" xref: Beilstein:8319511 "Beilstein Registry Number" is_a: CHEBI:49126 is_a: CHEBI:49134 [Term] id: CHEBI:49134 name: 2-deoxy-2-((18)F)fluoro-D-glucose synonym: "Fluorodeoxyglucose F18" RELATED [ChemIDplus:] synonym: "(18)F fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-(fluoro-(18)F)-D-glucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-fluoro-(18)F-D-glucose" RELATED [ChemIDplus:] synonym: "fluorine-18 fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "((18)F)-2-fluoro-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoroglucose" RELATED [ChemIDplus:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:63503-12-8 "CAS Registry Number" is_a: CHEBI:49127 is_a: CHEBI:49137 [Term] id: CHEBI:59851 name: benzyl halide def: "Any compound containing a (halomethyl)benzene skeleton." [] synonym: "benzyl halides" RELATED [ChEBI:] is_a: CHEBI:36684 [Term] id: CHEBI:59852 name: benzyl chlorides def: "Compounds containing a (chloromethyl)benzene skeleton." [] synonym: "benzylic chlorides" RELATED [ChEBI:] synonym: "benzylic chloride" RELATED [ChEBI:] is_a: CHEBI:59851 [Term] id: CHEBI:615597 name: benzyl chloride alt_id: CHEBI:51506 def: "Toluene substituted on the alpha-carbon with chlorine." [] synonym: "alpha-Chlorotoluene" RELATED [ChemIDplus:] synonym: "alpha-Chlortoluol" RELATED [ChemIDplus:] synonym: "alpha-Chlorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "(chloromethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzylchlorid" RELATED [ChemIDplus:] synonym: "Chlorure de benzyle" RELATED [ChemIDplus:] synonym: "omega-Chlorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "C7H7Cl" RELATED FORMULA [ChemIDplus:] synonym: "ClCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100-44-7 "CAS Registry Number" xref: Beilstein:471308 "Beilstein Registry Number" xref: ChemIDplus:100-44-7 "CAS Registry Number" is_a: CHEBI:59852 [Term] id: CHEBI:36962 name: organochalcogen compound def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." [] synonym: "organochalcogen compounds" RELATED [ChEBI:] synonym: "organochalcogen compound" EXACT [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:33304 [Term] id: CHEBI:36961 name: chalcocarbonic acid synonym: "chalcocarbonic acid" EXACT [ChEBI:] synonym: "chalcocarbonic acids" RELATED [ChEBI:] synonym: "chalcocarbonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36962 [Term] id: CHEBI:36964 name: carbonodithioic acid synonym: "carbonodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2COS2" RELATED [IUPAC:] synonym: "dithiocarbonic acid" RELATED [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36961 [Term] id: CHEBI:33261 name: organosulfur compound alt_id: CHEBI:25714 alt_id: CHEBI:23010 def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." [] synonym: "organosulfur compound" EXACT [ChEBI:] synonym: "organosulfur compounds" RELATED [ChEBI:] xref: Wikipedia:Organosulfur_compounds "Wikipedia" is_a: CHEBI:36962 is_a: CHEBI:26835 [Term] id: CHEBI:22326 name: alkyl sulfenate is_a: CHEBI:33261 [Term] id: CHEBI:25441 name: mycothiols is_a: CHEBI:33261 is_a: CHEBI:63353 [Term] id: CHEBI:59638 name: mycothiol sulfinamide def: "The sulfinamide of mycothiol." [] synonym: "1-O-(2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "C17H31N3O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS(N)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31N3O13S/c1-4(22)19-5(3-34(18)31)16(30)20-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3,18H2,1H3,(H,19,22)(H,20,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+,34?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNDWLXPDCHCOGG-RGRIVZOLSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12809551 "PubMed citation" is_a: CHEBI:25441 [Term] id: CHEBI:16385 name: organic sulfide alt_id: CHEBI:9340 alt_id: CHEBI:13694 alt_id: CHEBI:26960 def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." [] synonym: "organic sulfides" RELATED [ChEBI:] synonym: "RSR" RELATED [IUPAC:] synonym: "thioethers" RELATED [IUPAC:] synonym: "sulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfide" RELATED [KEGG COMPOUND:] synonym: "Thioether" RELATED [KEGG COMPOUND:] synonym: "thioether" RELATED [UniProt:] synonym: "SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00297 "KEGG COMPOUND" is_a: CHEBI:33261 is_a: CHEBI:26822 [Term] id: CHEBI:35683 name: aryl sulfide synonym: "aryl sulfide" EXACT [ChEBI:] synonym: "aryl sulfides" RELATED [ChEBI:] is_a: CHEBI:16385 [Term] id: CHEBI:38959 name: diphenyl sulfide def: "An aryl sulfide that has formula C12H10S." [] synonym: "Diphenyl monosulfide" RELATED [ChemIDplus:] synonym: "1,1'-Thiobis(benzene)" RELATED [ChemIDplus:] synonym: "Phenylthiobenzene" RELATED [ChemIDplus:] synonym: "(Phenylsulfanyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "Diphenyl sulphide" RELATED [ChemIDplus:] synonym: "Diphenyl thioether" RELATED [ChemIDplus:] synonym: "Diphenylmercaptan" RELATED [ChemIDplus:] synonym: "Phenyl sulfide" RELATED [ChemIDplus:] synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylthiamethane" RELATED [ChemIDplus:] synonym: "C12H10S" RELATED FORMULA [ChemIDplus:] synonym: "S(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYMSROWYAPPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907932 "Beilstein Registry Number" xref: ChemIDplus:139-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:139-66-2 "CAS Registry Number" xref: ChEMBL:470181 "ChEMBL COMPOUND" is_a: CHEBI:35683 [Term] id: CHEBI:22327 name: alkyl sulfide is_a: CHEBI:16385 [Term] id: CHEBI:23996 name: ethyl sulfide is_a: CHEBI:22327 [Term] id: CHEBI:27710 name: diethyl sulfide alt_id: CHEBI:23710 alt_id: CHEBI:4526 def: "An ethyl sulfide compound having two ethyl groups attached to a sulfur atom." [] synonym: "1,1'-Thiobisethane" RELATED [ChemIDplus:] synonym: "Diethylthioether" RELATED [ChemIDplus:] synonym: "3-Thiapentane" RELATED [ChemIDplus:] synonym: "Ethylthioethane" RELATED [ChemIDplus:] synonym: "Thioethyl ether" RELATED [ChemIDplus:] synonym: "Ethyl monosulfide" RELATED [ChemIDplus:] synonym: "1-(Ethylsulfanyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-sulfanediyldiethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl sulphide" RELATED [ChemIDplus:] synonym: "(C2H5)2S" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl sulfide" EXACT [KEGG COMPOUND:] synonym: "Ethyl sulfide" RELATED [KEGG COMPOUND:] synonym: "Ethyl thioether" RELATED [KEGG COMPOUND:] synonym: "Diethyl thioether" RELATED [KEGG COMPOUND:] synonym: "C4H10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:352-93-2 "CAS Registry Number" xref: Beilstein:1696909 "Beilstein Registry Number" xref: ChEMBL:291580 "ChEMBL COMPOUND" xref: ChemIDplus:352-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C02272 "KEGG COMPOUND" xref: KEGG COMPOUND:352-93-2 "CAS Registry Number" is_a: CHEBI:23996 [Term] id: CHEBI:25260 name: methyl sulfide is_a: CHEBI:22327 [Term] id: CHEBI:17437 name: dimethyl sulfide alt_id: CHEBI:14168 alt_id: CHEBI:14175 alt_id: CHEBI:4611 alt_id: CHEBI:44169 alt_id: CHEBI:23800 def: "A methyl sulfide that has formula C2H6S." [] synonym: "dimethyl sulphide" RELATED [NIST Chemistry WebBook:] synonym: "2-thiapropane" RELATED [ChemIDplus:] synonym: "(methylsulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "[SMe2]" RELATED [MolBase:] synonym: "Methyl sulfide" RELATED [KEGG COMPOUND:] synonym: "Dimethyl sulfide" EXACT [KEGG COMPOUND:] synonym: "Methyl thioether" RELATED [KEGG COMPOUND:] synonym: "(METHYLSULFANYL)METHANE" RELATED [PDBeChem:] synonym: "C2H6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6S/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1888 "MolBase" xref: ChemIDplus:1696847 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-18-3 "CAS Registry Number" xref: ChEMBL:116689 "ChEMBL COMPOUND" xref: ChemIDplus:75-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00580 "KEGG COMPOUND" xref: KEGG COMPOUND:75-18-3 "CAS Registry Number" xref: PDBeChem:MSM "PDBeChem" xref: ChEBI:c0237 "UM-BBD compID" is_a: CHEBI:25260 [Term] id: CHEBI:46972 name: sulfanediylbis(methylene) group synonym: "-CH2-S-CH2-" RELATED [IUPAC:] synonym: "sulfanediyldimethylene" RELATED [IUPAC:] synonym: "sulfanediylbis(methylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17437 is_a: CHEBI:24433 [Term] id: CHEBI:60330 name: 2-methyl-2-(methylsulfanyl)propanaldoxime def: "The oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb." [] synonym: "aldicarb oxime" RELATED [ChemIDplus:] synonym: "2-methyl-2-(methylthio)propanal oxime" RELATED [ChemIDplus:] synonym: "Temik oxime" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-methyl-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-2-(methylthio)propionaldehyde oxime" RELATED [ChemIDplus:] synonym: "ADO" RELATED [ChEBI:] synonym: "2-(methylthio)isobutyraldehyde oxime" RELATED [ChemIDplus:] synonym: "2-(methylthio)-2-methylpropionaldehyde oxime" RELATED [ChemIDplus:] synonym: "2-methyl-2-(methylthio)propionaldoxime" RELATED [ChemIDplus:] synonym: "C5H11NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(=NO)C(C)(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFGMCJAXIZTVJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2038299 "Beilstein Registry Number" xref: Reaxys:2038299 "Reaxys Registry Number" xref: Patent:US3217037 "Patent" xref: ChemIDplus:1646-75-9 "CAS Registry Number" is_a: CHEBI:22307 is_a: CHEBI:16385 [Term] id: CHEBI:35275 name: S-glycosyl compound alt_id: CHEBI:33577 alt_id: CHEBI:22048 def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and a S atom bound to a carbon atom, thus creating a C-S bond." [] synonym: "S-glycosides" RELATED [ChEBI:] synonym: "S-glycoside" RELATED [ChEBI:] synonym: "S-glycosyl compounds" RELATED [ChEBI:] synonym: "S-glycosyl compound" EXACT [ChEBI:] synonym: "thioglycosides" RELATED [JCBN:] synonym: "thioglycoside" RELATED [JCBN:] is_a: CHEBI:63161 is_a: CHEBI:33261 [Term] id: CHEBI:2922 name: auranofin def: "An S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis." [] synonym: "(2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS(1))(triethylphosphoranylidene)gold" EXACT IUPAC_NAME [IUPAC:] synonym: "Ridaura" RELATED BRAND_NAME [KEGG DRUG:] synonym: "auranofinum" RELATED INN [ChemIDplus:] synonym: "2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold" RELATED [ChemIDplus:] synonym: "Triethylphosphine gold" RELATED [ChemIDplus:] synonym: "(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate" RELATED [ChemIDplus:] synonym: "auranofina" RELATED INN [ChemIDplus:] synonym: "auranofine" RELATED INN [ChemIDplus:] synonym: "auranofin" RELATED INN [KEGG DRUG:] synonym: "C20H34AuO9PS" RELATED FORMULA [KEGG DRUG:] synonym: "CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11071118 "PubMed citation" xref: Reaxys:14401468 "Reaxys Registry Number" xref: Wikipedia:Auranofin "Wikipedia" xref: KEGG DRUG:D00237 "KEGG DRUG" xref: CiteXplore:22610278 "PubMed citation" xref: DrugBank:DB00995 "DrugBank" xref: KEGG DRUG:34031-32-8 "CAS Registry Number" xref: Beilstein:8187029 "Beilstein Registry Number" xref: ChEMBL:408917 "ChEMBL COMPOUND" xref: CiteXplore:16036347 "PubMed citation" xref: CiteXplore:18409052 "PubMed citation" xref: Reaxys:11644694 "Reaxys Registry Number" xref: CiteXplore:20127591 "PubMed citation" xref: CiteXplore:2656613 "PubMed citation" xref: Gmelin:294107 "Gmelin Registry Number" xref: CiteXplore:10796461 "PubMed citation" xref: CiteXplore:6426843 "PubMed citation" xref: DrugBank:34031-32-8 "CAS Registry Number" xref: CiteXplore:18789312 "PubMed citation" xref: CiteXplore:6426923 "PubMed citation" xref: Gmelin:112479 "Gmelin Registry Number" xref: Patent:DE2051495 "Patent" xref: Patent:US3635945 "Patent" xref: CiteXplore:17645497 "PubMed citation" xref: CiteXplore:9189058 "PubMed citation" xref: ChemIDplus:34031-32-8 "CAS Registry Number" is_a: CHEBI:33971 relationship: has_role CHEBI:35842 is_a: CHEBI:35275 relationship: has_role CHEBI:64670 relationship: has_role CHEBI:35705 [Term] id: CHEBI:61448 name: isopropyl beta-D-thiogalactopyranoside alt_id: CHEBI:43601 def: "An S-glycosyl compound consisting of beta-D-1-thiogalactose having an isopropyl group attached to the anomeric sulfur." [] synonym: "IPTG" RELATED [SUBMITTER:] synonym: "isopropyl beta-D-thiogalactoside" RELATED [ChemIDplus:] synonym: "isopropyl-beta-D-thiogalactopyranoside" RELATED [ChemIDplus:] synonym: "isopropyl-beta-D-thiogalactoside" RELATED [ChemIDplus:] synonym: "isopropyl thiogalactoside" RELATED [ChemIDplus:] synonym: "isopropyl beta-D-1-thiogalactopyranoside" RELATED [ChEBI:] synonym: "C9H18O5S" RELATED FORMULA [ChEBI:] synonym: "CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHPUYQFMNQIOC-NXRLNHOXSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4631 "Reaxys Registry Number" xref: ChemIDplus:367-93-1 "CAS Registry Number" xref: CiteXplore:7621904 "PubMed citation" xref: CiteXplore:16274703 "PubMed citation" xref: CiteXplore:7746284 "PubMed citation" xref: Patent:US6995145 "Patent" xref: PDBeChem:IPT "PDBeChem" is_a: CHEBI:35275 [Term] id: CHEBI:62360 name: propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside def: "A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranose." [] synonym: "propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl beta-D-mannopyranosyl-(1->2)-1-thio-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside" RELATED [ChEBI:] synonym: "propyl (beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside" RELATED [ChEBI:] synonym: "C21H38O15S" RELATED FORMULA [ChEBI:] synonym: "CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38O15S/c1-2-3-32-20-18(15(30)12(27)8(5-23)34-20)37-21-17(14(29)11(26)9(6-24)35-21)36-19-16(31)13(28)10(25)7(4-22)33-19/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZELQEUPLYMBMBB-CRBPVCTJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19117345 "Reaxys Registry Number" xref: CiteXplore:18543264 "PubMed citation" is_a: CHEBI:35275 is_a: CHEBI:24400 [Term] id: CHEBI:62363 name: propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside def: "A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose." [] synonym: "propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl (1-thio-beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside" RELATED [ChEBI:] synonym: "propyl (beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside" RELATED [ChEBI:] synonym: "C21H38O15S" RELATED FORMULA [ChEBI:] synonym: "CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38O15S/c1-2-3-32-19-17(14(29)11(26)7(4-22)33-19)36-20-18(15(30)12(27)8(5-23)34-20)37-21-16(31)13(28)10(25)9(6-24)35-21/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTMQVNFNZKBWCG-YBWDPCNVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18543264 "PubMed citation" xref: Reaxys:19117346 "Reaxys Registry Number" is_a: CHEBI:35275 is_a: CHEBI:24400 [Term] id: CHEBI:63022 name: beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-p-NH2 def: "An S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond." [] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-4-NH2" RELATED [ChEBI:] synonym: "4-aminophenyl beta-D-galactosyl-(1->4)-1-thio-beta-D-glucoside" RELATED [ChEBI:] synonym: "4-aminophenyl beta-D-galactopyranosyl-(1->4)-1-thio-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4NH2" RELATED [ChEBI:] synonym: "Galbeta1-4Glcbeta-SC6H4-p-NH2" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-p-NH2" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4NH2" RELATED [ChEBI:] synonym: "4-aminophenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-4-NH2" RELATED [ChEBI:] synonym: "C18H27NO10S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIQWCPMDWZXHSW-XZILNXCWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:35275 relationship: has_functional_parent CHEBI:36218 [Term] id: CHEBI:35813 name: sulfoxide def: "Compounds having the structure R2S=O (R =/= H)." [] synonym: "sulfoxides" RELATED [ChEBI:] synonym: "sulfoxide" EXACT [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:38736 name: 2-(ethanesulfinyl)ethanol def: "A sulfoxide that has formula C4H10O2S." [] synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 2-hydroxyethyl sulfoxide" RELATED [ChEBI:] synonym: "2-(ethylsulfinyl)ethanol" RELATED [ChEBI:] synonym: "C4H10O2S" RELATED FORMULA [ChEBI:] synonym: "CCS(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKPCDGKOQNYNOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1743773 "Beilstein Registry Number" is_a: CHEBI:35813 [Term] id: CHEBI:28411 name: allicin alt_id: CHEBI:22356 alt_id: CHEBI:2595 def: "A sulfoxide that has formula C6H10OS2." [] synonym: "thio-2-propene-1-sulfinic acid S-allyl ester" RELATED [ChEBI:] synonym: "S-allyl prop-2-ene-1-sulfinothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Allicin" EXACT [KEGG COMPOUND:] synonym: "2-Propene-1-sulfinothioic acid S-2-propenyl ester" RELATED [KEGG COMPOUND:] synonym: "C6H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSS(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDLKFOPOAOFWQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:539-86-6 "CAS Registry Number" xref: ChemIDplus:1752823 "Beilstein Registry Number" xref: ChEMBL:409764 "ChEMBL COMPOUND" xref: KEGG COMPOUND:539-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C07600 "KEGG COMPOUND" relationship: has_role CHEBI:33282 is_a: CHEBI:35813 [Term] id: CHEBI:47807 name: sulforaphane def: "A sulfoxide that has formula C6H11NOS2." [] synonym: "Sulforaphane" EXACT [ChemIDplus:] synonym: "4-isothiocyanatobutyl methyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulforafan" RELATED [ChemIDplus:] synonym: "1-isothiocyanato-4-(methylsulfinyl)butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:175869 "ChEMBL COMPOUND" xref: ChemIDplus:4478-93-7 "CAS Registry Number" xref: Beilstein:1723237 "Beilstein Registry Number" is_a: CHEBI:35813 [Term] id: CHEBI:47808 name: (R)-sulforaphane def: "Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes." [] synonym: "4-Methylsulfinylbutyl isothiocyanate" RELATED [ChemIDplus:] synonym: "L-Sulforaphane" RELATED [ChemIDplus:] synonym: "4-isothiocyanatobutyl methyl (R)-sulfoxide" RELATED [IUPAC:] synonym: "(R)-1-isothiocyanato-4-(methylsulfinyl)butane" RELATED [ChemIDplus:] synonym: "1-isothiocyanato-4-[(R)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723238 "Beilstein Registry Number" xref: ChemIDplus:142825-10-3 "CAS Registry Number" xref: ChEMBL:312953 "ChEMBL COMPOUND" is_a: CHEBI:47807 relationship: is_enantiomer_of CHEBI:47809 [Term] id: CHEBI:47809 name: (S)-sulforaphane def: "A sulforaphane that has formula C6H11NOS2." [] synonym: "4-isothiocyanatobutyl methyl (S)-sulfoxide" RELATED [IUPAC:] synonym: "1-isothiocyanato-4-[(S)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723239 "Beilstein Registry Number" xref: ChEMBL:1150092 "ChEMBL COMPOUND" is_a: CHEBI:47807 relationship: is_enantiomer_of CHEBI:47808 [Term] id: CHEBI:28262 name: dimethyl sulfoxide alt_id: CHEBI:4612 alt_id: CHEBI:23801 alt_id: CHEBI:42138 def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." [] synonym: "dmso" RELATED [IUPAC:] synonym: "S(O)Me2" RELATED [ChEBI:] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus:] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus:] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus:] synonym: "(CH3)2SO" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylsulfoxid" RELATED [ChEBI:] synonym: "dimethyl sulfur oxide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus:] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus:] synonym: "methylsulfinylmethane" RELATED [ChemIDplus:] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus:] synonym: "DMSO" RELATED [KEGG COMPOUND:] synonym: "Dimethyl sulfoxide" EXACT [KEGG COMPOUND:] synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1556 "Gmelin Registry Number" xref: CiteXplore:11350866 "PubMed citation" xref: Reaxys:506008 "Reaxys Registry Number" xref: ChemIDplus:67-68-5 "CAS Registry Number" xref: Beilstein:506008 "Beilstein Registry Number" xref: DrugBank:DB01093 "DrugBank" xref: KEGG DRUG:D01043 "KEGG DRUG" xref: CiteXplore:21426213 "PubMed citation" xref: NIST Chemistry WebBook:67-68-5 "CAS Registry Number" xref: CiteXplore:22030943 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: ChEMBL:110009 "ChEMBL COMPOUND" xref: Wikipedia:Dimethyl_Sulfoxide "Wikipedia" xref: KEGG COMPOUND:C11143 "KEGG COMPOUND" xref: KEGG COMPOUND:67-68-5 "CAS Registry Number" xref: UM-BBD:c0236 "UM-BBD compID" xref: PDBeChem:DMS "PDBeChem" relationship: has_role CHEBI:48358 is_a: CHEBI:35813 relationship: has_role CHEBI:22333 [Term] id: CHEBI:35850 name: sulfone def: "Compounds having the structure RS(=O)2R (R =/= H)." [] synonym: "sulfones" RELATED [ChEBI:] synonym: "sulfone" EXACT [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:9349 name: sulfonyldimethane def: "A sulfone that has formula C2H6O2S." [] synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonylmethane" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulfone" RELATED [UniProt:] synonym: "dimethyl sulfone" RELATED [IUPAC:] synonym: "Sulfonylbismethane" RELATED [KEGG COMPOUND:] synonym: "sulphonylbismethane" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl sulfone" RELATED [KEGG COMPOUND:] synonym: "dimethyl sulphone" RELATED [ChemIDplus:] synonym: "C2H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:133725 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11142 "KEGG COMPOUND" xref: Gmelin:130437 "Gmelin Registry Number" xref: NIST Chemistry WebBook:67-71-0 "CAS Registry Number" xref: KEGG COMPOUND:67-71-0 "CAS Registry Number" xref: ChemIDplus:67-71-0 "CAS Registry Number" xref: Beilstein:1737717 "Beilstein Registry Number" is_a: CHEBI:35850 [Term] id: CHEBI:53729 name: divinyl sulfone alt_id: CHEBI:373213 def: "A sulfone compound having two S-vinyl substituents." [] synonym: "1,1'-sulfonyldiethene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl sulphone" RELATED [ChEBI:] synonym: "Vinyl sulfone" RELATED [ChemIDplus:] synonym: "Bis(ethenyl)sulfone" RELATED [ChemIDplus:] synonym: "Divinyl sulphone" RELATED [ChemIDplus:] synonym: "1,1'-Sulphonylbisethene" RELATED [NIST Chemistry WebBook:] synonym: "(CH2=CH)2SO2" RELATED [NIST Chemistry WebBook:] synonym: "1-(Vinylsulfonyl)ethylene" RELATED [NIST Chemistry WebBook:] synonym: "Ethenesulfonyl-ethene" RELATED [ChEMBL:] synonym: "C4H6O2S" RELATED FORMULA [ChEBI:] synonym: "C=CS(=O)(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFOSIXZFDONLBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558721 "Gmelin Registry Number" xref: ChemIDplus:77-77-0 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" xref: Beilstein:1071329 "Beilstein Registry Number" xref: NIST Chemistry WebBook:77-77-0 "CAS Registry Number" xref: ChEMBL:12639572 "PubMed citation" is_a: CHEBI:35850 relationship: has_role CHEBI:50684 [Term] id: CHEBI:4325 name: dapsone alt_id: CHEBI:226356 def: "Diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy." [] synonym: "p-aminophenyl sulfone" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-sulfonylbisaniline" RELATED [ChemIDplus:] synonym: "dapsona" RELATED INN [ChemIDplus:] synonym: "dapsone" RELATED INN [ChEBI:] synonym: "4,4'-Sulfonylbisbenzenamine" RELATED [KEGG COMPOUND:] synonym: "p,p'-diaminodiphenyl sulfone" RELATED [NIST Chemistry WebBook:] synonym: "Dapsone" EXACT [KEGG COMPOUND:] synonym: "p,p-sulphonylbisbenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "DADPS" RELATED [ChEBI:] synonym: "4,4'-sulfonyldianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(p-aminophenyl) sulfone" RELATED [ChemIDplus:] synonym: "4,4'-diaminodiphenyl sulfone" RELATED [ChemIDplus:] synonym: "dapsonum" RELATED INN [ChemIDplus:] synonym: "1,1'-sulfonylbis(4-aminobenzene)" RELATED [ChemIDplus:] synonym: "4-aminophenyl sulfone" RELATED [ChemIDplus:] synonym: "DDS" RELATED [ChEBI:] synonym: "Diaphenylsulfone" RELATED [KEGG COMPOUND:] synonym: "4,4'-dapsone" RELATED [ChemIDplus:] synonym: "p,p-sulphonylbisbenzamine" RELATED [NIST Chemistry WebBook:] synonym: "4-(4-aminophenylsulfonyl)benzenamine" RELATED [ChEMBL:] synonym: "4-(4-amino-benzenesulfonyl)-phenylamine" RELATED [ChEMBL:] synonym: "bis(4-aminophenyl)sulfone" RELATED [ChEMBL:] synonym: "4-(4-aminophenylsulfonyl)aniline" RELATED [ChEMBL:] synonym: "DIAPHENYLSULFONE" RELATED [ChEMBL:] synonym: "DAPSONE" EXACT [ChEMBL:] synonym: "C12H12N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07666 "KEGG COMPOUND" xref: DrugBank:DB00250 "DrugBank" xref: Beilstein:788055 "Beilstein Registry Number" xref: KEGG COMPOUND:80-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:80-08-0 "CAS Registry Number" xref: ChemIDplus:80-08-0 "CAS Registry Number" xref: KEGG DRUG:D00592 "KEGG DRUG" xref: Patent:FR829926 "Patent" xref: Wikipedia:Dapsone "Wikipedia" is_a: CHEBI:35850 relationship: has_role CHEBI:38068 relationship: has_role CHEBI:35816 relationship: has_role CHEBI:35441 [Term] id: CHEBI:63518 name: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group." [] synonym: "3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal2-bisulfone" RELATED [ChEBI:] synonym: "3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-alpha-D--galactopyranosyl-beta-D--galactopyranoside" RELATED [IUPAC:] synonym: "C48H94O15S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46+,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJEIXRMBHAATLQ-FYINUOHNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10023770 "PubMed citation" xref: Reaxys:4229107 "Reaxys Registry Number" is_a: CHEBI:24400 is_a: CHEBI:35850 [Term] id: CHEBI:63521 name: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group." [] synonym: "3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "CD77-bisulfone" RELATED [ChEBI:] synonym: "C54H104O20S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H104O20S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-75(65,66)37-39(38-76(67,68)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-69-52-48(63)45(60)50(41(34-56)71-52)74-54-49(64)46(61)51(42(35-57)72-54)73-53-47(62)44(59)43(58)40(33-55)70-53/h39-64H,3-38H2,1-2H3/t40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRODFFFMOXQLQM-BFLIEDCBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10023770 "PubMed citation" xref: Reaxys:4227591 "Reaxys Registry Number" is_a: CHEBI:24400 is_a: CHEBI:35850 [Term] id: CHEBI:63531 name: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactosyl-(1->4)-beta-D-glucoside def: "A glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group." [] synonym: "3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-beta-D--galactopyranosyl-beta-D--glucopyranoside" RELATED [IUPAC:] synonym: "lactose-bisulfone" RELATED [ChEBI:] synonym: "C48H94O15S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJEIXRMBHAATLQ-LAWZUEHLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10023770 "PubMed citation" xref: Reaxys:4229106 "Reaxys Registry Number" is_a: CHEBI:24400 is_a: CHEBI:35850 relationship: has_functional_parent CHEBI:17716 [Term] id: CHEBI:38084 name: sulfoximide def: "Compounds having the structure RS(=O)=NR." [] synonym: "sulfoximides" RELATED [ChEBI:] synonym: "sulfoximines" RELATED [ChEBI:] synonym: "sulfoximides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33261 [Term] id: CHEBI:47831 name: S,S-dimethyl-N-phenylsulfoximide def: "A sulfoximide that has formula C8H11NOS." [] synonym: "(CH3)2S(=O)=N-C6H5" RELATED [IUPAC:] synonym: "S,S-dimethyl-N-phenylsulfoximide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl(phenylimino)-lambda(6)-sulfanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NOS" RELATED FORMULA [ChEBI:] synonym: "CS(C)(=O)=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXXZSRYALZVKCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2082228 "Beilstein Registry Number" is_a: CHEBI:38084 [Term] id: CHEBI:39189 name: organosulfur pesticide is_a: CHEBI:33261 relationship: has_role CHEBI:25944 [Term] id: CHEBI:39190 name: organosulfur insecticide is_a: CHEBI:39189 relationship: has_role CHEBI:24852 [Term] id: CHEBI:39191 name: nereistoxin analogue insecticide is_a: CHEBI:39190 [Term] id: CHEBI:39188 name: bensultap def: "A nereistoxin analogue insecticide that has formula C17H21NO4S4." [] synonym: "thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate" RELATED [ChemIDplus:] synonym: "nereistoxin dibenzenesulfonate" RELATED [ChemIDplus:] synonym: "Bensultap" EXACT [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)" RELATED [ChemIDplus:] synonym: "C17H21NO4S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFXPPSKYMBTNAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17606-31-4 "CAS Registry Number" xref: ChemIDplus:2228033 "Beilstein Registry Number" is_a: CHEBI:39191 [Term] id: CHEBI:3436 name: cartap def: "A nereistoxin analogue insecticide that has formula C7H15N3O2S2." [] synonym: "Cartap" EXACT [KEGG COMPOUND:] synonym: "carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" RELATED [ChemIDplus:] synonym: "1,3-di(carbamoylthio)-2-dimethylaminopropane" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)" RELATED [ChemIDplus:] synonym: "1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane" RELATED [ChemIDplus:] synonym: "2-dimethylamino-1,3-bis(carbamoylthio)propane" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate" RELATED [ChemIDplus:] synonym: "C7H15N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(CSC(N)=O)CSC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=IRUJZVNXZWPBMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11080 "KEGG COMPOUND" xref: ChEMBL:960871 "ChEMBL COMPOUND" xref: KEGG COMPOUND:15263-53-3 "CAS Registry Number" xref: ChemIDplus:15263-53-3 "CAS Registry Number" xref: ChemIDplus:1954913 "Beilstein Registry Number" is_a: CHEBI:39191 [Term] id: CHEBI:39199 name: thiosultap def: "A nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups." [] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)thiosulfuric acid ester" RELATED [ChemIDplus:] synonym: "thiosulfuric acid (H2S2O3), S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis[hydrogen(thiosulfate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13NO6S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYNKFIVDSJSNGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1986805 "Reaxys Registry Number" xref: ChemIDplus:98968-92-4 "CAS Registry Number" xref: Beilstein:1986805 "Beilstein Registry Number" xref: Patent:WO2011102354 "Patent" is_a: CHEBI:39191 relationship: is_conjugate_acid_of CHEBI:64387 [Term] id: CHEBI:39298 name: organosulfur acaricide is_a: CHEBI:39189 relationship: has_role CHEBI:22153 [Term] id: CHEBI:35489 name: organic disulfide def: "Compounds of structure RSSR in which R and R' are organic groups." [] synonym: "organic disulfides" RELATED [ChEBI:] synonym: "disulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "S2R2" RELATED FORMULA [ChEBI:] synonym: "[*]SS[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:48343 [Term] id: CHEBI:4488 name: diallyl disulfide def: "An organic disulfide that has formula C6H10S2." [] synonym: "Diallyl disulfide" EXACT [KEGG COMPOUND:] synonym: "2-propenyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "3-(allyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "4,5-dithia-1,7-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "diallyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-disulfanediylbis(prop-1-ene)" RELATED [IUPAC:] synonym: "3-(prop-2-en-1-yldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(prop-1-ene)" RELATED [ChEBI:] synonym: "allyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C6H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSSCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2179-57-9 "CAS Registry Number" xref: ChemIDplus:2179-57-9 "CAS Registry Number" xref: KEGG COMPOUND:2179-57-9 "CAS Registry Number" xref: Gmelin:217847 "Gmelin Registry Number" xref: ChemIDplus:1699241 "Beilstein Registry Number" xref: KEGG COMPOUND:C08369 "KEGG COMPOUND" xref: ChEMBL:387268 "ChEMBL COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:4608 name: dimethyl disulfide def: "An organic disulfide that has formula C2H6S2." [] synonym: "Methyl disulfide" RELATED [KEGG COMPOUND:] synonym: "2,3-dithiabutane" RELATED [ChemIDplus:] synonym: "dimethyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl disulfide" EXACT [KEGG COMPOUND:] synonym: "dimethyldisulfide" RELATED [ChemIDplus:] synonym: "(methyldisulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:624-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C08371 "KEGG COMPOUND" xref: KEGG COMPOUND:624-92-0 "CAS Registry Number" xref: ChEMBL:870945 "ChEMBL COMPOUND" xref: ChemIDplus:624-92-0 "CAS Registry Number" xref: Beilstein:1730824 "Beilstein Registry Number" xref: Gmelin:1581 "Gmelin Registry Number" is_a: CHEBI:35489 [Term] id: CHEBI:45758 name: dipropyl disulfide alt_id: CHEBI:4651 alt_id: CHEBI:45756 def: "An organic disulfide that has formula C6H14S2." [] synonym: "1,1'-dithiodipropane" RELATED [ChEBI:] synonym: "dipropyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "Dipropyl disulfide" EXACT [KEGG COMPOUND:] synonym: "n-Propyl disulfide" RELATED [KEGG COMPOUND:] synonym: "1-(propyldisulfanyl)propane" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "4,5-dithiaoctane" RELATED [NIST Chemistry WebBook:] synonym: "di-n-propyl disulfide" RELATED [ChemIDplus:] synonym: "C6H14S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSSCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:969200 "Beilstein Registry Number" xref: KEGG COMPOUND:C08373 "KEGG COMPOUND" xref: KEGG COMPOUND:629-19-6 "CAS Registry Number" xref: NIST Chemistry WebBook:629-19-6 "CAS Registry Number" xref: Gmelin:142203 "Gmelin Registry Number" xref: ChemIDplus:629-19-6 "CAS Registry Number" is_a: CHEBI:35489 [Term] id: CHEBI:43136 name: 2,2'-dithiodiethanol alt_id: CHEBI:43132 alt_id: CHEBI:32887 def: "An organic disulfide that has formula C4H10O2S2." [] synonym: "2-HYDROXYETHYL DISULFIDE" RELATED [PDBeChem:] synonym: "2,2'-dithiobisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-disulfanediyldiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithiodiethanol" EXACT [NIST Chemistry WebBook:] synonym: "3,4-dithia-1,6-hexanediol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethyl disulfide" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "OCCSSCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KYNFOMQIXZUKRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:HED "PDBeChem" xref: NIST Chemistry WebBook:1892-29-1 "CAS Registry Number" xref: ChemIDplus:1735851 "Beilstein Registry Number" xref: Gmelin:2928 "Gmelin Registry Number" xref: ChemIDplus:1892-29-1 "CAS Registry Number" is_a: CHEBI:35489 [Term] id: CHEBI:4659 name: disulfiram def: "An organic disulfide that has formula C10H20N2S4." [] synonym: "Antabuse (TN)" RELATED [KEGG DRUG:] synonym: "tetraethylthiuram disulfide" RELATED [ChemIDplus:] synonym: "tetraethylthioperoxydicarbonic diamide" RELATED [ChemIDplus:] synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" RELATED [ChemIDplus:] synonym: "tetraethylthiuram disulphide" RELATED [NIST Chemistry WebBook:] synonym: "Disulfiram" EXACT [KEGG COMPOUND:] synonym: "bis(diethylthiocarbamoyl) disulfide" RELATED [ChemIDplus:] synonym: "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'-tetraethylthiuram disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C10H20N2S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=S)SSC(=S)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00131 "KEGG DRUG" xref: ChemIDplus:97-77-8 "CAS Registry Number" xref: ChEMBL:194571 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:97-77-8 "CAS Registry Number" xref: Wikipedia:Disulfiram "Wikipedia" xref: KEGG COMPOUND:C01692 "KEGG COMPOUND" xref: KEGG COMPOUND:97-77-8 "CAS Registry Number" relationship: has_role CHEBI:35487 is_a: CHEBI:35489 [Term] id: CHEBI:6854 name: allyl methyl disulfide def: "An organic disulfide that has formula C4H8S2." [] synonym: "Allyl methyl disulfide" EXACT [KEGG COMPOUND:] synonym: "methyl 2-propenyl disulfide" RELATED [ChemIDplus:] synonym: "3-(methyldithio)prop-1-ene" RELATED [ChEBI:] synonym: "3-(methyldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dithia-1-hexene" RELATED [NIST Chemistry WebBook:] synonym: "methylallyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "Methyl allyl disulfide" RELATED [KEGG COMPOUND:] synonym: "allyl methyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "3-(methyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2179-58-0 "CAS Registry Number" xref: Beilstein:2070522 "Beilstein Registry Number" xref: KEGG COMPOUND:C08383 "KEGG COMPOUND" xref: KEGG COMPOUND:2179-58-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2179-58-0 "CAS Registry Number" is_a: CHEBI:35489 [Term] id: CHEBI:30063 name: thiocyanogen def: "A pseudohalogen that has formula C2N2S2." [] synonym: "NCSSCN" RELATED [IUPAC:] synonym: "dicyano disulfide" RELATED [ChemIDplus:] synonym: "(SCN)2" RELATED [ChEBI:] synonym: "thiocyanogen" EXACT [NIST Chemistry WebBook:] synonym: "Dirhodan" RELATED [ChEBI:] synonym: "bis[(cyanido--C)sulfur](S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2S2" RELATED FORMULA [ChEBI:] synonym: "N#CSSC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2S2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DTMHTVJOHYTUHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:505-14-6 "CAS Registry Number" xref: Gmelin:49510 "Gmelin Registry Number" xref: ChemIDplus:505-14-6 "CAS Registry Number" xref: Beilstein:1740308 "Beilstein Registry Number" is_a: CHEBI:35489 is_a: CHEBI:36867 [Term] id: CHEBI:35921 name: disulfanediol def: "An organic disulfide that has formula H2O2S2." [] synonym: "disulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodisulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSSOH" RELATED [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OSSO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164020 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_acid_of CHEBI:35922 [Term] id: CHEBI:59896 name: glutathione amide disulfide dizwitterion def: "Dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3." [] synonym: "glutathione amide disulfide dizwitterion" EXACT [ChEBI:] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamidedisulfide" RELATED [ChEBI:] synonym: "glutathione amide disulfide" RELATED [UniProt:] synonym: "C20H34N8O10S2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAQVXIUYDMOEB-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:59403 is_a: CHEBI:35238 is_a: CHEBI:35489 [Term] id: CHEBI:61657 name: methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside def: "A beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position." [] synonym: "methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "AMeGal" RELATED [ChEBI:] synonym: "C24H46O7S2" RELATED FORMULA [ChEBI:] synonym: "CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H46O7S2/c1-3-32-33-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20(25)30-18-19-21(26)22(27)23(28)24(29-2)31-19/h19,21-24,26-28H,3-18H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVTTUWUOJUCVGJ-HYPCABPSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:20379961 "Reaxys Registry Number" xref: CiteXplore:20143357 "PubMed citation" is_a: CHEBI:28034 is_a: CHEBI:35489 [Term] id: CHEBI:61658 name: phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside def: "A beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position." [] synonym: "phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "APhGal" RELATED [ChEBI:] synonym: "C29H48O7S2" RELATED FORMULA [ChEBI:] synonym: "CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H48O7S2/c1-2-37-38-21-17-12-10-8-6-4-3-5-7-9-11-16-20-25(30)34-22-24-26(31)27(32)28(33)29(36-24)35-23-18-14-13-15-19-23/h13-15,18-19,24,26-29,31-33H,2-12,16-17,20-22H2,1H3/t24-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUOHQYNLQBQKMQ-IJEKCQKQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20143357 "PubMed citation" xref: Reaxys:20379962 "Reaxys Registry Number" is_a: CHEBI:28034 is_a: CHEBI:35489 [Term] id: CHEBI:9495 name: thiram def: "An organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid." [] synonym: "N,N-tetramethylthiuram disulfide" RELATED [ChemIDplus:] synonym: "thirame" RELATED INN [ChemIDplus:] synonym: "tetramethylthiurane disulfide" RELATED [ChemIDplus:] synonym: "alpha,alpha'-dithiobis(dimethylthio)formamide" RELATED [ChemIDplus:] synonym: "tetrathiuram disulfide" RELATED [ChemIDplus:] synonym: "TMTD" RELATED [NIST Chemistry WebBook:] synonym: "[Me2NC(S)S]2" RELATED [ChEBI:] synonym: "Thiram" EXACT [KEGG COMPOUND:] synonym: "tetramethylenethiuram disulfide" RELATED [ChemIDplus:] synonym: "Nomersan" RELATED BRAND_NAME [ChEBI:] synonym: "tetramethylthiuram disulfide" RELATED [ChemIDplus:] synonym: "disulfure de tetramethylthiourame" RELATED [ChemIDplus:] synonym: "Bis(dimethyl-thiocarbamoyl)-disulfid" RELATED [ChemIDplus:] synonym: "Tetramethyl-thiram disulfid" RELATED [ChemIDplus:] synonym: "[disulfanediylbis(carbonothioylnitrilo)]tetramethane" EXACT IUPAC_NAME [IUPAC:] synonym: "thiram" RELATED INN [ChemIDplus:] synonym: "Pomarsol" RELATED BRAND_NAME [ChEBI:] synonym: "Tetramethylthioperoxydicarbonic diamide" RELATED [KEGG COMPOUND:] synonym: "thiramum" RELATED INN [ChemIDplus:] synonym: "bis(dimethylthiocarbamoyl) disulfide" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)" RELATED [NIST Chemistry WebBook:] synonym: "thiuram" RELATED [ChEBI:] synonym: "bis(dimethyl thiocarbamoyl)disulfide" RELATED [ChemIDplus:] synonym: "bis((dimethylamino)carbonothioyl) disulfide" RELATED [ChemIDplus:] synonym: "Arasan" RELATED BRAND_NAME [ChEBI:] synonym: "Rezifilm" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C6H12N2S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=S)SSC(=S)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUAZQDVKQLNFPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11160 "KEGG COMPOUND" xref: CiteXplore:1842585 "PubMed citation" xref: CiteXplore:14587840 "PubMed citation" xref: ChEMBL:298725 "ChEMBL COMPOUND" xref: KEGG COMPOUND:137-26-8 "CAS Registry Number" xref: ChemIDplus:137-26-8 "CAS Registry Number" xref: KEGG DRUG:D06114 "KEGG DRUG" xref: CiteXplore:3176026 "PubMed citation" xref: Reaxys:1725821 "Reaxys Registry Number" xref: CiteXplore:20940038 "PubMed citation" xref: NIST Chemistry WebBook:137-26-8 "CAS Registry Number" xref: CiteXplore:3055654 "PubMed citation" is_a: CHEBI:35489 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:33286 [Term] id: CHEBI:48899 name: organosulfonic anhydride is_a: CHEBI:33261 [Term] id: CHEBI:30253 name: carbon monosulfide def: "An organosulfur compound that has formula CS." [] synonym: "carbon monosulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon sulfide" RELATED [ChemIDplus:] synonym: "Carbon monosulfide" EXACT [NIST Chemistry WebBook:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C-]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DXHPZXWIPWDXHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2944-05-0 "CAS Registry Number" xref: Beilstein:1697516 "Beilstein Registry Number" xref: Gmelin:648 "Gmelin Registry Number" xref: Beilstein:1918616 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2944-05-0 "CAS Registry Number" is_a: CHEBI:33261 [Term] id: CHEBI:52470 name: organothiolate def: "A compound of the general formula M-SR where R is an organyl group." [] synonym: "organo-thiolates" RELATED [ChEBI:] synonym: "organothiolates" RELATED [ChEBI:] synonym: "thiolates" RELATED [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:52465 [Term] id: CHEBI:53191 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SPh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylthio group." [] synonym: "(benzenethiolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NSU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N.2C10H15.C6H6S.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOYTEXAPNFGHU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37587 is_a: CHEBI:52470 [Term] id: CHEBI:59792 name: thioacetal def: "The sulfur analogue of 'acetal'. The term includes monothioacetals having the structure R2C(OR')(SR') (subclass monothioketals, R =/= H); and dithioacetals having the structure R2C(SR')2 (subclass dithioketals, R =/= H, R' =/= H)." [] synonym: "thioacetals" RELATED [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:59793 name: monothioacetal def: "A thioacetal having the structure R2C(OR')(SR'). The term includes monothioketals, R =/= H, as a subclass." [] synonym: "monothioacetals" RELATED [ChEBI:] synonym: "thioacetal" RELATED [ChEBI:] synonym: "COSR4" RELATED FORMULA [ChEBI:] synonym: "[*]OC([*])([*])S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:59792 [Term] id: CHEBI:59799 name: monothioketal def: "A monothioacetal of formula R2C(OR')(SR'), R =/= H." [] synonym: "monothioketals" RELATED [ChEBI:] is_a: CHEBI:59793 [Term] id: CHEBI:100461 name: 5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one def: "A monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties." [] synonym: "5-chlorospiro[2,3-dihydro-1H-indole-3,2'-(dihydro[1,3]oxathiolane)]-2-one" RELATED [ChEMBL:] synonym: "5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2NC(=O)C3(OCCS3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGQOYSRXRIQBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:3361568 "PubMed citation" xref: Beilstein:7094661 "Beilstein Registry Number" is_a: CHEBI:59799 relationship: has_role CHEBI:35623 [Term] id: CHEBI:59794 name: dithioacetal def: "A thioacetal having the structure R2C(SR')2. The term includes dithioketals (R =/= H, R' =/= H) as a subclass." [] synonym: "dithioacetals" RELATED [ChEBI:] synonym: "CS2R4" RELATED FORMULA [ChEBI:] synonym: "[*]SC([*])([*])S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:59792 [Term] id: CHEBI:59800 name: dithioketal def: "A dithioacetal of formula R2C(SR')2, R =/= H, R' =/= H." [] synonym: "dithioketals" RELATED [ChEBI:] is_a: CHEBI:59794 [Term] id: CHEBI:59795 name: thiohemiacetal def: "The sulfur analogue of 'hemiacetal'. The class includes compounds of structure R2C(SR')OH or R2C(OR')SH (monothiohemiacetals), or R2C(SR')SH (dithiohemiacetals), R' =/= H ." [] synonym: "thiohemiacetals" RELATED [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:59797 name: monothiohemiacetal def: "A thiohemiacetal of structure R2C(SR')OH or R2C(OR')SH." [] synonym: "monothiohemiacetals" RELATED [ChEBI:] is_a: CHEBI:59795 [Term] id: CHEBI:59801 name: monothiohemiketal def: "A monothiohemiacetal of formula R2C(SR')OH or R2C(OR')SH, R =/= H." [] synonym: "monothiohemiketals" RELATED [ChEBI:] is_a: CHEBI:59797 [Term] id: CHEBI:59798 name: dithiohemiacetal def: "A thiohemiacetal of structure R2C(SR')SH , R' =/= H ." [] synonym: "dithiohemiacetals" RELATED [ChEBI:] is_a: CHEBI:59795 [Term] id: CHEBI:59802 name: dithiohemiketal def: "A dithiohemiacetal of structure R2C(SR')SH , R =/= H, R' =/= H." [] synonym: "dithiohemiketals" RELATED [ChEBI:] is_a: CHEBI:59798 [Term] id: CHEBI:16573 name: carbonyl sulfide alt_id: CHEBI:23021 alt_id: CHEBI:3402 alt_id: CHEBI:13943 def: "An organosulfur compound that has formula COS." [] synonym: "C(O)S" RELATED [IUPAC:] synonym: "oxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonyl sulphide" RELATED [ChEBI:] synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C=S" RELATED [ChEBI:] synonym: "Carbonyl sulfide" EXACT [KEGG COMPOUND:] synonym: "COS" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/COS/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWKPURADFRFRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:463-58-1 "CAS Registry Number" xref: ChemIDplus:463-58-1 "CAS Registry Number" xref: ChEBI:c0562 "UM-BBD compID" xref: KEGG COMPOUND:C07331 "KEGG COMPOUND" xref: KEGG COMPOUND:463-58-1 "CAS Registry Number" is_a: CHEBI:33261 [Term] id: CHEBI:25712 name: organoselenium compound def: "An organoselenium compound is a compound containing at least one carbon-selenium bond." [] synonym: "organoselenium compound" EXACT [ChEBI:] synonym: "organoselenium compounds" RELATED [ChEBI:] is_a: CHEBI:26628 is_a: CHEBI:36962 [Term] id: CHEBI:52466 name: organoselenate def: "A compound of the general formula M-SeR where R is an organyl group." [] synonym: "selenates" RELATED [ChEBI:] synonym: "organo-selenates" RELATED [ChEBI:] synonym: "organoselenates" RELATED [ChEBI:] is_a: CHEBI:52465 is_a: CHEBI:25712 [Term] id: CHEBI:53187 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SePh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylselenyl group." [] synonym: "(benzeneselenolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NSeU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N.2C10H15.C6H6Se.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGQZZLHXZFBICP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52466 is_a: CHEBI:37587 [Term] id: CHEBI:36963 name: organooxygen compound def: "An organochalcogen compound containing at least one carbon-oxygen bond." [] synonym: "organooxygen compounds" RELATED [ChEBI:] synonym: "organooxygen compound" EXACT [ChEBI:] xref: CiteXplore:17586126 "PubMed citation" is_a: CHEBI:36962 is_a: CHEBI:25806 [Term] id: CHEBI:23014 name: carbon oxide synonym: "oxides of carbon" RELATED [ChEBI:] synonym: "carbon oxides" RELATED [ChEBI:] is_a: CHEBI:25701 is_a: CHEBI:36963 [Term] id: CHEBI:29334 name: oxidocarbon(2+) def: "A carbon oxide that has formula CO." [] synonym: "CO(2+)" RELATED [IUPAC:] synonym: "carbon monoxide, ion(2+)" RELATED [ChemIDplus:] synonym: "oxidocarbon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO](2+)" RELATED [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C+]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIWKMQMGNDUSPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:423 "Gmelin Registry Number" xref: ChemIDplus:15581-40-5 "CAS Registry Number" is_a: CHEBI:23014 [Term] id: CHEBI:30086 name: carbon suboxide def: "A carbon oxide that has formula C3O2." [] synonym: "O=C=C=C=O" RELATED [IUPAC:] synonym: "Carbon suboxide" EXACT [NIST Chemistry WebBook:] synonym: "propa-1,2-diene-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon suboxide" EXACT [ChemIDplus:] synonym: "C3O2" RELATED FORMULA [ChEBI:] synonym: "O=C=C=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3O2/c4-2-1-3-5" RELATED InChI [ChEBI:] synonym: "InChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:504-64-3 "CAS Registry Number" xref: ChemIDplus:504-64-3 "CAS Registry Number" is_a: CHEBI:23014 [Term] id: CHEBI:29326 name: hydroxidooxidocarbon(.) def: "A carbon oxide that has formula CHO2." [] synonym: "hydroxycarbonyl" RELATED [ChEBI:] synonym: "HOCO(.)" RELATED [IUPAC:] synonym: "hydrocarboxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyoxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2564-86-5 "CAS Registry Number" xref: Beilstein:1901013 "Beilstein Registry Number" is_a: CHEBI:23014 [Term] id: CHEBI:16646 name: carbohydrate alt_id: CHEBI:9318 alt_id: CHEBI:23008 alt_id: CHEBI:15131 def: "The generic term 'carbohydrate' includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates." [] synonym: "carbohidratos" RELATED [IUPAC:] synonym: "Kohlenhydrate" RELATED [ChEBI:] synonym: "saccharide" RELATED [IUPAC:] synonym: "glucide" RELATED [ChEBI:] synonym: "hydrates de carbone" RELATED [ChEBI:] synonym: "Kohlenhydrat" RELATED [ChEBI:] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "saccharides" RELATED [IUPAC:] synonym: "saccharidum" RELATED [ChEBI:] synonym: "glucides" RELATED [ChEBI:] synonym: "glucidos" RELATED [ChEBI:] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC:] synonym: "carbohidrato" RELATED [IUPAC:] synonym: "glucido" RELATED [ChEBI:] is_a: CHEBI:36963 [Term] id: CHEBI:50699 name: oligosaccharide alt_id: CHEBI:7758 alt_id: CHEBI:25679 def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." [] synonym: "an oligosaccharide" RELATED [UniProt:] synonym: "Oligosaccharide" EXACT [KEGG COMPOUND:] synonym: "oligosacarido" RELATED [ChEBI:] synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "oligosacaridos" RELATED [IUPAC:] xref: KEGG COMPOUND:C00930 "KEGG COMPOUND" is_a: CHEBI:16646 [Term] id: CHEBI:53463 name: heptasaccharide def: "An oligosaccharide comprising seven monomeric monosaccharide units." [] synonym: "heptasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:61815 name: alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp def: "A branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." [] synonym: "alpha-D-Gal-(1->2)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:] synonym: "Gal(1-2)Gal(1-6)-[Gal(1-2)]Gal(1-3)[Man(1-2)-Man(1-6)]Man" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->2)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->2)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:] synonym: "alpha-Gal(1-2)-alpha-Gal(1-6)-[alpha-Gal(1-2)]-alpha-Gal(1-3)[alpha-Man(1-2)-alpha-Man(1-6)]-alpha-Man" RELATED [ChEBI:] synonym: "alpha-Galp(1-2)-alpha-Galp(1-6)-[alpha-Galp(1-2)]-alpha-Galp(1-3)[alpha-Manp(1-2)-alpha-Manp(1-6)]-alpha-Manp" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H72O36" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H72O36/c43-1-8-15(48)22(55)28(61)37(69-8)76-33-25(58)18(51)11(4-46)72-40(33)66-6-13-20(53)27(60)35(78-39-30(63)24(57)17(50)10(3-45)71-39)42(74-13)75-32-21(54)14(68-36(65)31(32)64)7-67-41-34(26(59)19(52)12(5-47)73-41)77-38-29(62)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKNCMDDWQNEQSA-NUTJDVAHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7818483 "PubMed citation" is_a: CHEBI:53463 [Term] id: CHEBI:62009 name: maltoheptaose heptasaccharide def: "A heptasaccharide comprised of seven D-glucose residues connected by alpha(1->4) linkages." [] synonym: "maltoheptaoses" RELATED [ChEBI:] is_a: CHEBI:53463 is_a: CHEBI:17593 [Term] id: CHEBI:61954 name: alpha-maltoheptaose def: "A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." [] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H72O36" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNABBHGYYMZMOA-AHIHXIOASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1133 "MetaCyc" xref: Reaxys:10518959 "Reaxys Registry Number" is_a: CHEBI:62009 [Term] id: CHEBI:62010 name: maltoheptaose def: "A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:] synonym: "C42H72O36" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHZITDGOAFCURV-VVTKTIMZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34620-78-5 "CAS Registry Number" xref: Reaxys:79716 "Reaxys Registry Number" is_a: CHEBI:62009 [Term] id: CHEBI:63568 name: heptasaccharide derivative def: "An oligosaccharide derivative that is formally obtained from a heptasaccharide." [] synonym: "heptasaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63563 relationship: has_functional_parent CHEBI:53463 [Term] id: CHEBI:61087 name: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-L-Hepp-(1->5)-alpha-Kdo def: "A heptasaccharide derivative corresponding to the core oligosaccharide of the L1 immunotype of Neisseria meningitidis." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H87N2O43P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H87N2O43P/c1-12(60)52-21-24(67)22(65)17(8-56)82-43(21)93-42-40(95-96(79,80)81-3-2-51)31(74)33(14(62)5-53)86-48(42)91-39-32(75)47(87-34-13(61)4-50(78,49(76)77)94-36(34)16(64)7-55)88-35(15(63)6-54)41(39)92-46-30(73)27(70)38(20(11-59)85-46)90-45-29(72)26(69)37(19(10-58)84-45)89-44-28(71)25(68)23(66)18(9-57)83-44/h13-48,53-59,61-75,78H,2-11,51H2,1H3,(H,52,60)(H,76,77)(H,79,80)/t13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,50-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQVCZTXMANQCKU-PFZLQFBUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" xref: Reaxys:4173871 "Reaxys Registry Number" is_a: CHEBI:63568 [Term] id: CHEBI:53467 name: alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc alt_id: CHEBI:53491 def: "A branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "MMXF" RELATED [ChEBI:] synonym: "MMXF(3)" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xyl-(1->2)-[alpha-D-Man-(1->6)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "Xylbeta1->2(Manalpha1->6)(Manalpha1->3)Manbeta1->4GlcNAcbeta1->4(Fucalpha1->3)GlcNAc" RELATED [ChEBI:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDCWMKJVKMPGDB-MYQRWESPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: CiteXplore:12704374 "PubMed citation" xref: CiteXplore:11260159 "PubMed citation" is_a: CHEBI:63568 [Term] id: CHEBI:62673 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched heptasaccharide derivative consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position." [] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta1->4Glc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "Blood group type 1 chain ALe(b)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)78-35-18(9-53)76-42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)20(48-13(4)55)36(35)79-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGYQJIRYYXQCI-NJJYVYPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2417620 "PubMed citation" xref: KEGG GLYCAN:G12190 "KEGG GLYCAN" is_a: CHEBI:22484 is_a: CHEBI:22485 is_a: CHEBI:63568 [Term] id: CHEBI:62674 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position." [] synonym: "Blood group type 1 chain ALe(y)" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta1->4Glc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "C46H78N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)79-36-20(48-13(4)55)42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)76-18(9-53)35(36)78-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGVAELUUOPUPLC-NJJYVYPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2417620 "PubMed citation" xref: KEGG GLYCAN:G01936 "KEGG GLYCAN" is_a: CHEBI:22484 is_a: CHEBI:22485 is_a: CHEBI:63568 [Term] id: CHEBI:61332 name: alpha-L-Fucp-(1->2)-[3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]2 def: "A branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end." [] synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "H. pylori P466 LPS O-antigen" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)2 (LFuc)3" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C46H78N2O33" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78N2O33/c1-10-21(55)26(60)30(64)42(69-10)78-36-19(47-13(4)53)40(68)72-17(8-51)34(36)76-45-33(67)38(25(59)16(7-50)73-45)80-41-20(48-14(5)54)37(79-43-31(65)27(61)22(56)11(2)70-43)35(18(9-52)75-41)77-46-39(29(63)24(58)15(6-49)74-46)81-44-32(66)28(62)23(57)12(3)71-44/h10-12,15-46,49-52,55-68H,6-9H2,1-5H3,(H,47,53)(H,48,54)/t10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYFBGKOMRFQPC-FELDWXRZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02259 "KEGG GLYCAN" xref: CiteXplore:8675304 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:63568 [Term] id: CHEBI:59034 name: alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc def: "A heptasaccharide derivative that is the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA)." [] synonym: "PHA N-glycan" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "Fucp-(1->3)-Manp-(1->3)-[Manp-(1->6)]-[Xylp-(1->2)]-Manp-(1->4)-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "untreated phytohemagglutinin N-glycan" RELATED [ChEBI:] synonym: "untreated PHA N-glycan" RELATED [ChEBI:] synonym: "alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc" EXACT [ChEBI:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12372996 "PubMed citation" xref: CiteXplore:19285013 "PubMed citation" is_a: CHEBI:63568 [Term] id: CHEBI:59225 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "A heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b." [] synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GT1b carbohydrate moiety" RELATED [ChEBI:] synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHIFHCCZLOZYNI-PZNLBNHOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" is_a: CHEBI:22483 is_a: CHEBI:63568 [Term] id: CHEBI:59215 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "A branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." [] synonym: "GT1a carbohydrate moiety" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)6-58(106-47,55(92)93)107-48-36(83)25(11-67)98-52(40(48)87)102-44-32(63-18(4)74)51(97-24(10-66)35(44)82)101-43-28(14-70)99-53(100-42-27(13-69)96-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-20(76)30(61-16(2)72)46(105-59)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQOVJZWEOYBBET-PZNLBNHOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17130419 "PubMed citation" is_a: CHEBI:63568 [Term] id: CHEBI:59221 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched heptasaccharide derivative consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residues attached to both galactoses via alpha-(2->3) linkages." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAc-GD1a carbohydrate moiety" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C56H92N4O42" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H92N4O42/c1-14(68)57-27-18(72)5-55(53(86)87,99-44(27)31(76)20(74)7-61)101-46-38(83)51(95-40-24(11-65)90-48(85)37(82)36(40)81)93-26(13-67)42(46)97-50-30(60-17(4)71)43(34(79)23(10-64)92-50)98-52-39(84)47(41(25(12-66)94-52)96-49-29(59-16(3)70)35(80)33(78)22(9-63)91-49)102-56(54(88)89)6-19(73)28(58-15(2)69)45(100-56)32(77)21(75)8-62/h18-52,61-67,72-85H,5-13H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,86,87)(H,88,89)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCMSKXCJWXHQAI-VRYPMZJXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63568 [Term] id: CHEBI:62144 name: beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-alpha-D-Manp def: "A heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2)." [] synonym: "beta-D-glucopyranuronosyl-(1->2)-6-O-acetyl-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H68O36" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H68O36/c1-8(46)65-7-14-17(51)22(56)32(76-39-26(60)21(55)23(57)31(75-39)35(62)63)40(71-14)73-29-19(53)13(4-45)70-42(34(29)78-38-25(59)16(50)10(48)6-67-38)74-30-20(54)12(3-44)69-41(33(30)77-37-24(58)15(49)9(47)5-66-37)72-28-18(52)11(2-43)68-36(64)27(28)61/h9-34,36-45,47-61,64H,2-7H2,1H3,(H,62,63)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+,38+,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAWBTAIPPSZFSQ-CBGITOPBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19464529 "PubMed citation" is_a: CHEBI:63568 [Term] id: CHEBI:62295 name: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc def: "A heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups." [] synonym: "beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(GlcNAc)4 (Man)3" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "C50H84N4O36" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44?,45+,46+,47+,48+,49+,50-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYUKJASPBYYQRJ-LGLGTWNCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11791722 "PubMed citation" xref: CiteXplore:2110822 "PubMed citation" xref: CiteXplore:12788923 "PubMed citation" xref: CiteXplore:11378411 "PubMed citation" xref: CiteXplore:12626421 "PubMed citation" xref: KEGG GLYCAN:G00388 "KEGG GLYCAN" is_a: CHEBI:63568 is_a: CHEBI:22485 [Term] id: CHEBI:53462 name: Fuc-alpha-(1->6)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage." [] synonym: "alpha-L-fucopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "MMXF(6)" RELATED [ChEBI:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H76N2O34/c1-10-21(54)28(61)32(65)41(72-10)71-9-18-36(26(59)19(39(68)73-18)46-11(2)51)78-40-20(47-12(3)52)27(60)35(16(6-50)76-40)79-44-34(67)37(25(58)17(77-44)8-70-42-33(66)29(62)23(56)14(4-48)74-42)80-45-38(30(63)24(57)15(5-49)75-45)81-43-31(64)22(55)13(53)7-69-43/h10,13-45,48-50,53-68H,4-9H2,1-3H3,(H,46,51)(H,47,52)/t10-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39?,40+,41+,42+,43+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUVQZZJEDHPPPT-MSRHXBGBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:63568 [Term] id: CHEBI:35368 name: hexasaccharide def: "An oligosaccharide comprising six monomeric monosaccharide units." [] synonym: "hexasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:28554 name: alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-glucosyl beta-fructoside alt_id: CHEBI:22452 alt_id: CHEBI:10281 is_a: CHEBI:35368 [Term] id: CHEBI:59618 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-30(23(53)17(47)10(4-40)61-35)67-36-29(22(52)16(46)11(5-41)62-36)66-33-25(55)26(18(48)12(6-42)59-33)63-34-28(21(51)15(45)9(3-39)60-34)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTPNFLWDUYVKEU-NUPSYLCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6192914 "PubMed citation" xref: CiteXplore:8898075 "PubMed citation" is_a: CHEBI:35368 [Term] id: CHEBI:59626 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)26(31(56)57-7)63-33-28(22(52)16(46)9(3-39)59-33)65-35-30(24(54)18(48)11(5-41)61-35)67-36-29(23(53)17(47)12(6-42)62-36)66-34-27(21(51)15(45)10(4-40)60-34)64-32-25(55)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHUAZJAOXIRZBG-WUVDAFMYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1373405 "PubMed citation" is_a: CHEBI:35368 [Term] id: CHEBI:61813 name: alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp def: "A branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." [] synonym: "alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-Gal-(1->2)-alpha-Gal-(1->6)-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:] synonym: "alpha-Galp-(1->2)-alpha-Galp-(1->6)-alpha-Galp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)66-29-22(50)15(43)9(3-39)62-35(29)57-5-11-17(45)21(49)26(54)34(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-36-30(23(51)16(44)10(4-40)63-36)67-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFFAXAFWRDKWGL-PBPXNNQYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7818483 "PubMed citation" is_a: CHEBI:35368 [Term] id: CHEBI:61819 name: alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp def: "A branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." [] synonym: "alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:] synonym: "alpha-Gal(1->6)-[alpha-Gal(1->2)]-alpha-Gal(1->3)-[alpha-Man(1->2)-alpha-Man(1->6)]-alpha-Man" RELATED [ChEBI:] synonym: "Gal(1->6)[Gal(1->2)]Gal(1->3)[Man(1->2)Man(1->6)]Man" RELATED [ChEBI:] synonym: "Gal(1-6)[Gal(1-2)]Gal(1-3)[Man(1-2)Man(1-6)]Man" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)57-5-11-17(45)23(51)30(67-34-26(54)21(49)15(43)9(3-39)62-34)36(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-35-29(22(50)16(44)10(4-40)63-35)66-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHYHTNGLYAVUTP-ZGCHXXJHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7818483 "PubMed citation" is_a: CHEBI:35368 [Term] id: CHEBI:62007 name: maltohexaose hexasaccharide def: "A hexasaccharide comprised of six D-glucose residues connected by alpha(1->4) linkages." [] synonym: "maltohexaoses" RELATED [ChEBI:] is_a: CHEBI:35368 is_a: CHEBI:17593 [Term] id: CHEBI:61953 name: alpha-maltohexaose def: "A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [ChEBI:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCIBBXPLUVYKCH-QXVNYKTNSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:MALTOHEXAOSE "MetaCyc" xref: Reaxys:4838022 "Reaxys Registry Number" is_a: CHEBI:62007 [Term] id: CHEBI:27445 name: maltohexaose alt_id: CHEBI:6667 alt_id: CHEBI:25141 def: "A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." [] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltohexaose" EXACT [KEGG COMPOUND:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJMVHSOAUQHPSN-KZSASMRXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01936 "KEGG COMPOUND" xref: KEGG COMPOUND:34620-77-4 "CAS Registry Number" is_a: CHEBI:62007 [Term] id: CHEBI:62191 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp def: "A linear hexasaccharide consisting of D-mannosyl residues connected sequentially by beta-(1->2)-, beta-(1->2)-, alpha-(1->3)-, alpha-(1->2)- and alpha-(1->2)-linkages." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-28(21(51)15(45)10(4-40)61-35)66-33-25(55)26(18(48)12(6-42)59-33)63-34-30(23(53)17(47)9(3-39)60-34)67-36-29(22(52)16(46)11(5-41)62-36)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCGPVVYLORSUFA-GABJOYHZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35368 [Term] id: CHEBI:62971 name: galactohexaose def: "A hexasaccharide comprised of galactose residues." [] synonym: "galactohexaoses" RELATED [ChEBI:] is_a: CHEBI:35368 [Term] id: CHEBI:63147 name: beta(1->3)-D-galactohexaose def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->3)." [] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [JCBN:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJPVERCOVSUXRV-YZTZUEBNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62971 [Term] id: CHEBI:63148 name: beta(1->4)-D-galactohexaose def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->4)." [] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCIBBXPLUVYKCH-ANSIVJPSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62971 [Term] id: CHEBI:63149 name: beta(1->6)-D-galactohexaose def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->6)." [] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62O31/c37-1-7-13(38)20(45)26(51)32(63-7)58-3-9-15(40)22(47)28(53)34(65-9)60-5-11-17(42)24(49)30(55)36(67-11)61-6-12-18(43)23(48)29(54)35(66-12)59-4-10-16(41)21(46)27(52)33(64-10)57-2-8-14(39)19(44)25(50)31(56)62-8/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXXZJMXWWIQXLN-NKHUBTAMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62971 [Term] id: CHEBI:63565 name: hexasaccharide derivative def: "A carbohydrate derivative that is formally obtained from a hexasaccharide." [] synonym: "hexasaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:35368 [Term] id: CHEBI:61855 name: amino hexasaccharide def: "A hexasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino hexasaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 is_a: CHEBI:63565 [Term] id: CHEBI:59482 name: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)]-L-glycero-alpha-D-manno-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo def: "A branched heptasaccharide corresponding to the inner core of lipolysaccharide from Neisseria meningitidis." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo" RELATED [ChEBI:] synonym: "C44H73NO36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H73NO36/c1-11(52)45-21-25(62)24(61)20(10-51)72-37(21)77-35-27(64)26(63)29(15(55)6-47)73-40(35)76-34-28(65)39(74-31(17(57)8-49)36(34)78-38-23(60)13(53)2-12(5-46)71-38)75-33-19(4-43(70,41(66)67)80-32(33)18(58)9-50)79-44(42(68)69)3-14(54)22(59)30(81-44)16(56)7-48/h12-40,46-51,53-65,70H,2-10H2,1H3,(H,45,52)(H,66,67)(H,68,69)/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39+,40+,43+,44+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXSCZCBXLCOSIS-YOAWHWQHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11854213 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:59222 name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "The carbohydrate portion of ganglioside GD1b." [] synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "GD1b carbohydrate moiety" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,86-38(23)26(64)17(63)6-52)85-20(9-55)29(67)39-24(50-13(2)59)16(62)5-48(87-39,46(76)77)88-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(28(66)19(8-54)79-42)84-43-33(71)30(68)27(65)18(7-53)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,47+,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVUYXSSSMJZMFW-ZXGMIDBASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:59209 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2" RELATED [KEGG GLYCAN:] synonym: "GD1a carbohydrate moiety" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEVUKRIOKYPOS-BPDFYASDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02213 "KEGG GLYCAN" xref: CiteXplore:12183547 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:59471 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown." [] synonym: "GAS CWPS Hexasaccharide" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-mannopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranosyl-(1-> 3)-6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "Hexa 2" RELATED [ChEBI:] synonym: "C40H68N2O27" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O27/c1-9-19(47)27(55)28(56)38(60-9)69-34-32(67-37-18(42-14(6)46)26(54)24(52)16(8-44)64-37)22(50)12(4)62-40(34)65-30-20(48)11(3)61-39(29(30)57)68-33-31(21(49)10(2)59-35(33)58)66-36-17(41-13(5)45)25(53)23(51)15(7-43)63-36/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZZOKZMGQDMCAE-XQZFLANJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16177309 "PubMed citation" xref: CiteXplore:10723608 "PubMed citation" xref: CiteXplore:12487612 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:61343 name: alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end)." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "LNDFH I" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "LND-I" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "Lacto-N-difucohexaose I" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lacto-N-difucohexaitol I" RELATED [KEGG GLYCAN:] synonym: "LDFH-I" RELATED [KEGG GLYCAN:] synonym: "C38H65NO29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)65-29-14(7-43)63-34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)15(39-10(3)44)30(29)66-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQNFGIWYOACERD-OCQMRBNYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19171353 "PubMed citation" xref: CiteXplore:11951970 "PubMed citation" xref: Reaxys:5715887 "Reaxys Registry Number" xref: CiteXplore:20816225 "PubMed citation" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:8675304 "PubMed citation" xref: CiteXplore:18958898 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: KEGG GLYCAN:G00891 "KEGG GLYCAN" xref: CiteXplore:7309759 "PubMed citation" xref: CiteXplore:2413844 "PubMed citation" xref: CiteXplore:3274083 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:61855 [Term] id: CHEBI:61325 name: [3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]2 def: "A six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage." [] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)2 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "H. pylori NCT11637 LPS O-antigen" RELATED [ChEBI:] synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)68-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)67-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLQREXDIICPSS-FFTXTBMESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8675304 "PubMed citation" xref: KEGG GLYCAN:G00851 "KEGG GLYCAN" is_a: CHEBI:22485 is_a: CHEBI:61855 [Term] id: CHEBI:53469 name: Fuc-alpha-(1->3)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "M0XF(3)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "carbohydrate moiety of bromelain" RELATED [ChEBI:] synonym: "MUXF" RELATED [ChEBI:] synonym: "C39H66N2O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNMLVGNWZDHBRA-UFAVQCRNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: CiteXplore:12704374 "PubMed citation" xref: Beilstein:11224917 "Beilstein Registry Number" xref: CiteXplore:10529586 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:53465 name: Fuc-alpha-(1->3)-[Man-alpha-(1->3)-[Man-alpha-(1->6)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "MMF(3)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68N2O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35?,36-,37-,38-,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTUCPVGHGILPNY-JSZKFYPPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:53464 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6." [] synonym: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(GlcNAc)2 (Man)3 (Xyl)1" RELATED [KEGG GLYCAN:] synonym: "Man-alpha-(1->6)-[Man-alpha-(1->3)]-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)-GlcNAc" RELATED [ChEBI:] synonym: "MMX" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Manalpha1->6(Manalpha1->3)(Xylbeta1->2)Manbeta1->4GlcNAcbeta1->4GlcNAc" RELATED [ChEBI:] synonym: "C39H66N2O30" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34?,35+,36+,37+,38-,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMOFNTJDOXHCRX-BIRNKKPFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: CiteXplore:11791722 "PubMed citation" xref: CiteXplore:12433493 "PubMed citation" xref: CiteXplore:12423885 "PubMed citation" xref: Reaxys:5474286 "Reaxys Registry Number" xref: KEGG GLYCAN:G00471 "KEGG GLYCAN" xref: CiteXplore:18203810 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:61356 name: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H65NO29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)66-30-15(39-10(3)44)34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)63-14(7-43)29(30)65-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMRXKGQXEFZPHZ-OCQMRBNYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G06577 "KEGG GLYCAN" xref: CiteXplore:9101720 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:61855 [Term] id: CHEBI:60172 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc def: "A branched amino hexasaccharide, which is a constituent of human breast milk." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "LNnH" RELATED [KEGG GLYCAN:] synonym: "Lacto-N-neohexaose" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)31(70-38-28(59)24(55)19(50)11(3-43)65-38)14(6-46)67-36(17)63-8-16-21(52)34(30(61)40(69-16)72-33-13(5-45)64-35(62)27(58)26(33)57)73-37-18(42-10(2)49)23(54)32(15(7-47)68-37)71-39-29(60)25(56)20(51)12(4-44)66-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPPRJALWPIXIHO-PNCMPRLYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11787695 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: KEGG GLYCAN:G00555 "KEGG GLYCAN" xref: CiteXplore:7790083 "PubMed citation" xref: CiteXplore:12042246 "PubMed citation" xref: CiteXplore:4537310 "PubMed citation" xref: CiteXplore:15158661 "PubMed citation" xref: Beilstein:5717647 "Beilstein Registry Number" is_a: CHEBI:61855 [Term] id: CHEBI:60171 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc def: "A branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "Lacto-N-hexaose" RELATED [ChemIDplus:] synonym: "Galbeta1-4GlcNAcbeta1-6(Galbeta1-3GlcNAcbeta1-3)Galbeta1-4Glc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "LNH" RELATED [KEGG GLYCAN:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(70-38-28(59)24(55)19(50)11(3-43)66-38)15(7-47)68-36(17)63-8-16-22(53)34(30(61)40(69-16)71-32-14(6-46)64-35(62)27(58)26(32)57)73-37-18(42-10(2)49)33(21(52)13(5-45)65-37)72-39-29(60)25(56)20(51)12(4-44)67-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDWGIAAFQACISG-QZBWVFMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11895623 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:7790083 "PubMed citation" xref: ChemIDplus:64003-51-6 "CAS Registry Number" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:7574700 "PubMed citation" xref: KEGG GLYCAN:G00993 "KEGG GLYCAN" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:61858 name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc def: "A branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWNZKSDDFGKCQB-CPUHNLPISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:61859 name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H65NO31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO31/c1-8(45)39-15-19(49)31(69-37-26(56)21(51)17(47)10(3-41)63-37)14(7-60-35-27(57)23(53)30(13(6-44)65-35)67-36-25(55)20(50)16(46)9(2-40)62-36)66-34(15)70-32-18(48)11(4-42)64-38(28(32)58)68-29-12(5-43)61-33(59)24(54)22(29)52/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIHCIELQPRKLJY-SOAVRPOHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:61833 name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc def: "A branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc." [] synonym: "alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-[alpha-Fuc-(1->2)-alpha-Fuc-(1->3)]-beta-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "C40H68N2O27" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O27/c1-9-19(47)24(52)28(56)37(59-9)68-33-26(54)21(49)11(3)61-39(33)66-31-18(42-14(6)46)36(64-15(7-43)23(31)51)65-30-16(8-44)63-35(58)17(41-13(5)45)32(30)67-40-34(27(55)22(50)12(4)62-40)69-38-29(57)25(53)20(48)10(2)60-38/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPPXJCGCNVGUKN-NTLLQDEMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17188764 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:61597 name: [8)-alpha-Neu5Ac-(2->]6 def: "An N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6)." [] synonym: "[alpha-Neu5Ac-(2->8)]6" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H104N6O49" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H104N6O49/c1-19(79)67-37-25(85)7-61(110,55(98)99)116-50(37)44(93)32(14-74)111-63(57(102)103)9-27(87)39(69-21(3)81)52(118-63)46(95)34(16-76)113-65(59(106)107)11-29(89)41(71-23(5)83)54(120-65)48(97)36(18-78)115-66(60(108)109)12-30(90)42(72-24(6)84)53(121-66)47(96)35(17-77)114-64(58(104)105)10-28(88)40(70-22(4)82)51(119-64)45(94)33(15-75)112-62(56(100)101)8-26(86)38(68-20(2)80)49(117-62)43(92)31(91)13-73/h25-54,73-78,85-97,110H,7-18H2,1-6H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,61+,62+,63+,64+,65+,66+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDLNRIFYKAUMD-LMWMMHCLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2579148 "PubMed citation" xref: CiteXplore:2457648 "PubMed citation" is_a: CHEBI:61599 is_a: CHEBI:61855 [Term] id: CHEBI:62313 name: alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2,3Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta" RELATED [ChEBI:] synonym: "C43H72N2O33" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](C[C@H](O)[C@H]1NC(C)=O)C(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H72N2O33/c1-10(52)44-20-12(54)3-14(68-34(20)22(56)13(55)4-46)38(66)74-36-24(58)16(6-48)72-43(30(36)64)77-35-21(45-11(2)53)40(70-15(5-47)23(35)57)78-37-25(59)17(7-49)71-42(31(37)65)76-33-19(9-51)73-41(29(63)27(33)61)75-32-18(8-50)69-39(67)28(62)26(32)60/h12-37,39-43,46-51,54-65,67H,3-9H2,1-2H3,(H,44,52)(H,45,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42+,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AODGMGZATONJCF-XCEGCHCSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18773292 "PubMed citation" is_a: CHEBI:61855 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62329 name: [6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3 def: "An amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues." [] synonym: "alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:] synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc" RELATED [ChEBI:] synonym: "C51H83N3O40" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLMXUBZDKZXNRQ-ZQCGYBDTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17804612 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:62331 name: [6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3 def: "An amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues." [] synonym: "alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:] synonym: "[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc" RELATED [ChEBI:] synonym: "C51H83N3O40" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLMXUBZDKZXNRQ-HQOZEHAWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17804612 "PubMed citation" is_a: CHEBI:61855 [Term] id: CHEBI:62477 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown." [] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucos" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galalpha1->4Galbeta1->4Glc" RELATED [ChEBI:] synonym: "C38H65NO30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33?,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTDZRNBIPFWIHJ-DXXWINOZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:62362 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp having beta-configuration at the reducing end anomeric centre." [] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H65NO30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTDZRNBIPFWIHJ-ZJDBQKCYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21149694 "PubMed citation" is_a: CHEBI:62477 [Term] id: CHEBI:62504 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown." [] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "para-Lacto-N-neohexaose" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)30(69-38-27(59)24(56)19(51)11(3-43)64-38)15(7-47)67-36(17)72-33-20(52)12(4-44)65-39(28(33)60)70-31-16(8-48)68-37(18(23(31)55)42-10(2)50)73-34-21(53)13(5-45)66-40(29(34)61)71-32-14(6-46)63-35(62)26(58)25(32)57/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35?,36+,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTVHXMGRNOOVTB-IXBJWXGWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207444 "PubMed citation" xref: Reaxys:8609229 "Reaxys Registry Number" xref: CiteXplore:6208947 "PubMed citation" xref: KEGG GLYCAN:G06069 "KEGG GLYCAN" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:12091107 "PubMed citation" xref: CiteXplore:885859 "PubMed citation" xref: Patent:WO2009060073 "Patent" xref: Patent:US2010233198 "Patent" is_a: CHEBI:22485 is_a: CHEBI:61855 [Term] id: CHEBI:62506 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc def: "A linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages." [] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "(Gal)3 (GlcNAc)3" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H71N3O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)73-41-30(63)35(23(56)14(5-47)68-41)75-39-21(45-12(3)54)27(60)34(18(9-51)71-39)74-42-31(64)36(24(57)15(6-48)69-42)76-38-20(44-11(2)53)26(59)33(17(8-50)70-38)72-40-29(62)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37?,38+,39+,40+,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJQVFOVYADRURS-BBFKTFLFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00836 "KEGG GLYCAN" xref: CiteXplore:6208947 "PubMed citation" xref: Reaxys:9469987 "Reaxys Registry Number" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:62520 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp def: "A linear amino tetrasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown." [] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucose" RELATED [ChEBI:] synonym: "LDFH-II" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glcp" RELATED [ChEBI:] synonym: "LND-II" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucose" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose" RELATED [IUPAC:] synonym: "Lacto-N-difucohexaose II" RELATED [KEGG GLYCAN:] synonym: "LNDFH II" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-[6-deoxy-alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H65NO29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)23(52)35(58-8)64-28-14(7-43)63-34(15(39-10(3)44)30(28)66-37-25(54)22(51)18(47)11(4-40)61-37)67-31-19(48)12(5-41)62-38(27(31)56)65-29-13(6-42)60-33(57)26(55)32(29)68-36-24(53)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMYPRRDPOMGEAK-XWDFSUOISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1340391 "Reaxys Registry Number" xref: CiteXplore:19171353 "PubMed citation" xref: Patent:US7674605 "Patent" xref: Patent:MX2008015049 "Patent" xref: CiteXplore:2908539 "PubMed citation" xref: CiteXplore:838694 "PubMed citation" xref: KEGG GLYCAN:G00477 "KEGG GLYCAN" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:9271064 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: Patent:US2010124551 "Patent" xref: CiteXplore:3274083 "PubMed citation" xref: CiteXplore:2413844 "PubMed citation" xref: CiteXplore:12568665 "PubMed citation" xref: Patent:KR20090057172 "Patent" is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:62536 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position." [] synonym: "ALe(b)" RELATED [ChEBI:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)67-30-16(8-46)66-37(69-32-22(52)14(6-44)63-35(60)29(32)59)18(42-12(4)48)31(30)68-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANBQYFIVLNNZCU-CQCLMDPOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2446741 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62539 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position." [] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "ALe(y)" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)68-31-18(42-12(4)48)37(69-32-22(52)14(6-44)63-35(60)29(32)59)66-16(8-46)30(31)67-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJEIWANWUXWZQA-CQCLMDPOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2446741 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62644 name: alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-alpha-D-GalpNAc-(1->4)-alpha-D-Manp def: "A branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue)." [] synonym: "alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosyl-(1->3)-[alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-[alpha-D-Glc-(1->3)-alpha-D-GalNAc-(1->4)-alpha-D-Glc-(1->4)]-alpha-D-GalNAc-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H68N2O31/c1-9(49)41-17-33(72-38-27(59)22(54)19(51)11(3-43)65-38)21(53)13(5-45)64-36(17)70-31-15(7-47)68-40(29(61)25(31)57)71-32-16(8-48)67-37(69-30-14(6-46)63-35(62)26(58)24(30)56)18(42-10(2)50)34(32)73-39-28(60)23(55)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXWRIHIPENPKBW-FHAYVMRFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21609839 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22484 [Term] id: CHEBI:62686 name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." [] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C43H72N2O33" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H72N2O33/c1-10-21(55)25(59)29(63)39(68-10)76-36-26(60)23(57)15(6-47)71-41(36)75-33-20(45-12(3)52)38(70-16(7-48)24(33)58)74-32-18(9-50)72-40(73-31-17(8-49)69-37(65)28(62)27(31)61)30(64)35(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZUOSHNDAQUEQC-SKOACJTOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19695255 "PubMed citation" is_a: CHEBI:61855 is_a: CHEBI:22484 [Term] id: CHEBI:63873 name: beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp def: "An amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway." [] synonym: "beta-D-IdoA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl" RELATED [ChEBI:] synonym: "IdoA-GalNAc(4S)-GlcA-Gal-Gal-Xyl" RELATED [ChEBI:] synonym: "beta-D-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(beta-D-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H59NO35S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H59NO35S/c1-6(42)38-11-24(67-34-19(50)15(46)16(47)28(71-34)30(54)55)23(73-74(59,60)61)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQNKZLWLZZKAFE-NUBKIDDFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61855 [Term] id: CHEBI:64453 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc def: "A branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C39H66N2O30" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)66-35(17)69-31-15(6-45)63-34(60)18(41-10(2)47)32(31)70-38-29(59)25(55)21(51)13(4-43)65-38)68-39-33(71-37-27(57)19(49)11(48)7-61-37)26(56)22(52)16(67-39)8-62-36-28(58)24(54)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33+,34?,35+,36+,37+,38-,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKWJHEOVSGFYEH-QUJWUKQZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61855 is_a: CHEBI:22485 [Term] id: CHEBI:59942 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe def: "A hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." [] synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:] synonym: "C31H52O25" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52O25/c1-45-26-19(41)16(38)12(52-26)6-46-27-22(44)23(54-31-25(18(40)11(5-35)51-31)56-29-21(43)15(37)9(3-33)49-29)13(53-27)7-47-30-24(17(39)10(4-34)50-30)55-28-20(42)14(36)8(2-32)48-28/h8-44H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAYYTHHFWYQHCF-HTJATZLESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19577573 "PubMed citation" xref: Beilstein:8671888 "Beilstein Registry Number" relationship: has_role CHEBI:53000 is_a: CHEBI:63565 [Term] id: CHEBI:59868 name: [(->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2 def: "A branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains." [] synonym: "[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2" RELATED [ChEBI:] synonym: "Salmonella typhimurium O-PS octasaccharide" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "S. typhimurium O-PS octasaccharide" RELATED [ChEBI:] synonym: "C48H82O35" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMOKAZXILDUHQF-JYTCBDGGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5718232 "Beilstein Registry Number" xref: CiteXplore:6163199 "PubMed citation" is_a: CHEBI:50699 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60321 name: alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis ." [] synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "S. enteritidis O-PS octasaccharide" RELATED [ChEBI:] synonym: "[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "[(->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C48H82O35" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMOKAZXILDUHQF-JXERYWOSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:84796 "PubMed citation" is_a: CHEBI:50699 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61863 name: octasaccharide def: "An oligosaccharide compound consisting of eight glycosyl residues." [] synonym: "octasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:61861 name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc def: "A branched octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H88N2O41" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N2O41/c1-11(61)53-21-27(67)42(93-50-35(75)30(70)24(64)14(4-56)85-50)19(83-45(21)80)9-81-47-38(78)33(73)41(18(8-60)89-47)92-52-39(79)44(26(66)16(6-58)87-52)95-46-22(54-12(2)62)28(68)43(94-51-36(76)31(71)25(65)15(5-57)86-51)20(90-46)10-82-48-37(77)32(72)40(17(7-59)88-48)91-49-34(74)29(69)23(63)13(3-55)84-49/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUXSEIZZDSXJV-XGNLZIPQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:61863 [Term] id: CHEBI:62294 name: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc def: "An octasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups." [] synonym: "2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-[alpha-L-fucose-(1-3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-[alpha-L-fucose-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetylamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-3)-[beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-6)]-beta-D-mannosyl-(1-4)-beta-N-acetyl-D-glucosaminyl-(1-4)-[alpha-L-fucosyl-(1-3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C56H94N4O40" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H94N4O40/c1-13-29(71)38(80)41(83)53(87-13)97-45-28(60-17(5)70)49(85)88-23(11-66)44(45)96-52-27(59-16(4)69)37(79)43(22(10-65)93-52)95-54-42(84)46(98-56-48(40(82)33(75)21(9-64)92-56)100-51-26(58-15(3)68)36(78)31(73)19(7-62)90-51)34(76)24(94-54)12-86-55-47(39(81)32(74)20(8-63)91-55)99-50-25(57-14(2)67)35(77)30(72)18(6-61)89-50/h13,18-56,61-66,71-85H,6-12H2,1-5H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49?,50-,51-,52-,53-,54-,55-,56+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGASFETYYLFOIX-RRNPRAIFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626421 "PubMed citation" is_a: CHEBI:61863 [Term] id: CHEBI:62599 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal" RELATED [ChEBI:] synonym: "C54H91N3O39" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H91N3O39/c1-12-26(67)35(76)37(78)51(82-12)95-45-44(32(73)20(9-61)87-53(45)90-40-22(11-63)89-49(24(34(40)75)56-15(4)65)92-42-30(71)18(7-59)84-47(81)39(42)80)94-50-25(57-16(5)66)41(29(70)19(8-60)86-50)91-54-46(96-52-38(79)36(77)27(68)13(2)83-52)43(31(72)21(10-62)88-54)93-48-23(55-14(3)64)33(74)28(69)17(6-58)85-48/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBEROLDPXWLFSY-FQCAZQEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2446741 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:22484 is_a: CHEBI:61863 [Term] id: CHEBI:62693 name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp def: "A branched octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position." [] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-Fuc-(1->3)-[beta-Gal-(1->4)]-beta-GlcNAc-(1->6)-[beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc-(1->3)]-beta-Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc" RELATED [ChEBI:] synonym: "Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc" RELATED [ChEBI:] synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45?,46+,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUSQQDGHFAOUBW-UXWABJMUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01159 "KEGG GLYCAN" xref: CiteXplore:7574700 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:61863 [Term] id: CHEBI:62694 name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues." [] synonym: "alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "Galbeta1-3[Fucalpha1-4]GlcNAcbeta1-3Galbeta1-4[Fucalpha1-3]GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:] synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N2O39/c1-11-23(63)28(68)33(73)48(79-11)88-39-19(9-59)85-47(22(54-14(4)62)42(39)91-50-35(75)30(70)25(65)15(5-55)82-50)93-44-27(67)17(7-57)84-52(37(44)77)89-40-20(10-60)86-46(21(53-13(3)61)41(40)90-49-34(74)29(69)24(64)12(2)80-49)92-43-26(66)16(6-56)83-51(36(43)76)87-38-18(8-58)81-45(78)32(72)31(38)71/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJMBQVKZIAVXPZ-OMAMDIHNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7574700 "PubMed citation" xref: KEGG GLYCAN:G01161 "KEGG GLYCAN" is_a: CHEBI:22485 is_a: CHEBI:61863 [Term] id: CHEBI:62051 name: alpha-L-Araf-(1->2)-[alpha-L-Araf-(1->5)-alpha-L-Araf-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-D-Gal def: "A branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively." [] synonym: "alpha-L-arabinofuranosyl-(1->2)-[alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->2)-[beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H86O43" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H86O43/c52-1-11(56)21(58)22(59)12(57)5-79-50-42(93-48-37(74)25(62)15(4-55)87-48)34(71)28(65)18(91-50)8-83-47-40(77)32(69)26(63)16(88-47)6-82-46-41(78)33(70)27(64)17(89-46)10-84-51-43(35(72)29(66)19(92-51)7-81-45-39(76)31(68)23(60)13(2-53)85-45)94-49-38(75)30(67)20(90-49)9-80-44-36(73)24(61)14(3-54)86-44/h1,11-51,53-78H,2-10H2/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YURROWKHLSZWNC-GRFPUTPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15386194 "PubMed citation" is_a: CHEBI:50699 [Term] id: CHEBI:62055 name: deoxy oligosaccharide def: "Any deoxy sugar in which the sugar is an oligosaccharide." [] synonym: "deoxy oligosaccharides" RELATED [ChEBI:] synonym: "deoxyoligosaccharide" RELATED [ChEBI:] synonym: "deoxyoligosaccharides" RELATED [ChEBI:] is_a: CHEBI:23639 is_a: CHEBI:50699 [Term] id: CHEBI:63339 name: deoxy oligosaccharide derivative def: "A deoxy sugar derivative that is a derivative of a deoxy oligosaccharide." [] synonym: "deoxyoligosaccharide derivatives" RELATED [ChEBI:] synonym: "deoxy oligosaccharide derivatives" RELATED [ChEBI:] synonym: "deoxyoligosaccharide derivative" RELATED [ChEBI:] is_a: CHEBI:63338 relationship: has_functional_parent CHEBI:62055 [Term] id: CHEBI:63117 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-3-deoxy-D-GlcNAc def: "A three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-3-deoxy-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Galalpha1-3Galbeta1-4[3-deoxy]GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-3-deoxy-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-6(25)21-7-2-8(9(3-22)32-18(7)31)33-20-16(30)17(13(27)11(5-24)35-20)36-19-15(29)14(28)12(26)10(4-23)34-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEAVMGSLNYLYBY-ODZULQQKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9753344 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:63339 [Term] id: CHEBI:63118 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc def: "A three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-6-deoxy-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-6-deoxy-D-GlcNAc" RELATED [ChEBI:] synonym: "Galalpha1-3Galbeta1-4[6-deoxy]GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-16(12(27)9(18(31)32-5)21-6(2)24)35-20-15(30)17(11(26)8(4-23)34-20)36-19-14(29)13(28)10(25)7(3-22)33-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMXUHEKEZRFSJU-LAAUGDPGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9753344 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:63339 [Term] id: CHEBI:64175 name: 6-C-Me-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp def: "A linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages." [] synonym: "6-C-Me-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man" RELATED [ChEBI:] synonym: "6-C-methyl-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose" RELATED [ChEBI:] synonym: "7-deoxy-L-glycero-alpha-D-manno-heptosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44O21" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOHFQBGCCOUOCV-ODFFCZNRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21055504 "Reaxys Registry Number" xref: CiteXplore:20852065 "PubMed citation" is_a: CHEBI:62055 is_a: CHEBI:50126 [Term] id: CHEBI:62563 name: cellooligosaccharide def: "An oligosaccharide with between two and about 20 D-glucose residues connected by mixed alpha and beta (1->4) glycosidic linkages." [] synonym: "cellooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:62864 name: xylooligosaccharide def: "An oligosaccharide comprised of xylose residues." [] synonym: "xylooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:62774 name: (1->4)-beta-D-xylooligosaccharide def: "A xylooligosaccharide with between 2 and (about) 20 D-xylose residues connected by beta-(1->4) glycosidic linkages." [] synonym: "(1->4)-beta-D-xylooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:62864 [Term] id: CHEBI:63563 name: oligosaccharide derivative def: "A carbohydrate derivative that is formally obtained from an oligosaccharide." [] synonym: "oligosaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:50699 [Term] id: CHEBI:60290 name: alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc66-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S def: "An oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation." [] synonym: "(1S)-hex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "DeltaHexUAalpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(4S)beta1-4GlcUA(2S)beta1-3GalNAc(6S)" RELATED [ChEBI:] synonym: "DeltaC-C-A-D" RELATED [ChEBI:] synonym: "C54H81N3O60S5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H81N3O60S5/c1-8(59)55-15-31(18(62)12(101-47(15)82)5-98-118(83,84)85)107-54-39(117-122(95,96)97)28(72)36(42(115-54)46(80)81)110-53-29(73)37(30(11(4-58)102-53)116-121(92,93)94)111-52-27(71)24(68)35(41(114-52)45(78)79)109-49-17(57-10(3)61)33(20(64)14(104-49)7-100-120(89,90)91)106-51-26(70)23(67)34(40(113-51)44(76)77)108-48-16(56-9(2)60)32(19(63)13(103-48)6-99-119(86,87)88)105-50-25(69)21(65)22(66)38(112-50)43(74)75/h11-21,23-37,39-42,47-54,58,62-73,82H,4-7H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21?,23-,24-,25?,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,39-,40+,41+,42+,47+,48+,49+,50+,51-,52-,53-,54+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOWABIZUVQANM-SWDHKQPOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17884822 "PubMed citation" relationship: has_role CHEBI:60218 is_a: CHEBI:63563 [Term] id: CHEBI:60289 name: alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S def: "An oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation." [] synonym: "(1S)-2-O-sulfohex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "DeltaD-C-C-C" RELATED [ChEBI:] synonym: "DeltaHexUA(2S)alpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)" RELATED [ChEBI:] synonym: "C56H84N4O60S5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H84N4O60S5/c1-9(61)57-17-33(21(65)13(105-49(17)85)5-101-121(86,87)88)109-53-30(74)27(71)37(42(117-53)46(79)80)113-50-18(58-10(2)62)34(22(66)14(106-50)6-102-122(89,90)91)110-54-31(75)28(72)38(43(118-54)47(81)82)114-51-19(59-11(3)63)35(23(67)15(107-51)7-103-123(92,93)94)111-55-32(76)29(73)39(44(119-55)48(83)84)115-52-20(60-12(4)64)36(24(68)16(108-52)8-104-124(95,96)97)112-56-41(120-125(98,99)100)26(70)25(69)40(116-56)45(77)78/h13-24,26-39,41-44,49-56,65-76,85H,5-8H2,1-4H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,26?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42+,43+,44+,49-,50+,51+,52+,53-,54-,55-,56+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCTUWRPSBUAFSQ-ICQQYOHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17884822 "PubMed citation" relationship: has_role CHEBI:60218 is_a: CHEBI:63563 [Term] id: CHEBI:59293 name: alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep def: "An oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-D-manno-Hepp" RELATED [ChEBI:] synonym: "C53H91NO44" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRFUWCYIVPRFJK-AVHGMYRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1720777 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:60307 name: alpha-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-GlcNGly-(1->4)-[alpha-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-GalA-(1->3)-[alpha-Hep-(1->7)]-alpha-Hep6PEtn-(1->3)-[beta-Glc-(1->4)]-alpha-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-Arap4N-(1->8)]-alpha-Kdo def: "An oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region." [] synonym: "P. Penneri 8 LPS Core" RELATED [ChEBI:] synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl-(1->8)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-5-O-[(2S,3S,4R,5R,6R)-4-({2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-deoxy-2-(glycylamino)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-alpha-D-galactopyranuronosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-6-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-5-(beta-D-glucopyranosyloxy)-3-hydroxytetrahydro-2H-pyran-2-yl]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "C94H160N5O78P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H](OP(O)(=O)OCCCN)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](O)(O[C@]4([H])[C@H](O)CO[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(=O)CN)[C@H]3O[C@H]3O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C94H160N5O78P/c1-20(108)98-36-43(123)40(120)31(14-106)156-80(36)170-75-52(132)50(130)64(25(112)10-102)161-88(75)154-18-33-42(122)44(124)37(99-35(117)7-96)81(158-33)167-72-59(139)74(79(142)143)169-90(78(72)173-89-76(53(133)51(131)65(162-89)26(113)11-103)171-85-57(137)47(127)49(129)63(160-85)24(111)9-101)166-71-58(138)69(34(177-178(149,150)155-4-2-3-95)19-153-83-55(135)46(126)48(128)62(159-83)23(110)8-100)164-86(60(71)140)168-73-61(141)87(163-67(28(115)13-105)77(73)172-84-56(136)45(125)41(121)32(15-107)157-84)165-70-30(174-94(92(146)147)5-22(109)39(119)66(176-94)27(114)12-104)6-93(148,91(144)145)175-68(70)29(116)17-152-82-54(134)38(118)21(97)16-151-82/h21-34,36-78,80-90,100-107,109-116,118-141,148H,2-19,95-97H2,1H3,(H,98,108)(H,99,117)(H,142,143)(H,144,145)(H,146,147)(H,149,150)/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,36+,37+,38-,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77+,78+,80+,81+,82+,83-,84-,85+,86+,87+,88-,89+,90-,93+,94+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLKIUGFEQWUTDC-PKEQANEASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18373243 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:59212 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "An oligosaccharide derivativethat is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." [] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GQ1b carbohydrate moiety" RELATED [ChEBI:] synonym: "C70H113N5O53" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H113N5O53/c1-18(84)71-35-23(89)6-67(63(106)107,123-53(35)40(95)27(93)10-76)121-31(14-80)44(99)55-37(73-20(3)86)25(91)8-69(125-55,65(110)111)127-57-43(98)30(13-79)116-61(48(57)103)120-52-39(75-22(5)88)60(115-29(12-78)42(52)97)119-51-34(17-83)117-62(118-50-33(16-82)114-59(105)47(102)46(50)101)49(104)58(51)128-70(66(112)113)9-26(92)38(74-21(4)87)56(126-70)45(100)32(15-81)122-68(64(108)109)7-24(90)36(72-19(2)85)54(124-68)41(96)28(94)11-77/h23-62,76-83,89-105H,6-17H2,1-5H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,67+,68+,69-,70-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJKIOJNKRDAKQ-UUEDUGPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G03932 "KEGG GLYCAN" xref: CiteXplore:12183547 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:59616 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc def: "An oligosaccharide derivative that is highly branched nonasaccharide derivative found on Cry j 1, the major allergen of Cryptomeria japonica pollen." [] synonym: "GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-2Manalpha1-3)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "(GlcNAc)4 (LFuc)1 (Man)3 (Xyl)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcNAcp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcNAcp" RELATED [JCBN:] synonym: "GN2M3FX" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H102N4O44" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53?,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKOSBZBWSUEOK-DSNSDDDBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G05139 "KEGG GLYCAN" xref: CiteXplore:15144470 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:53501 name: D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-6-deoxy-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[6-deoxy-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "HPG-Beta2-N8" RELATED [ChEBI:] synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H89N5O34/c1-14-31(69)39(77)41(79)51(81-14)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)45(90-49-29(56-19(6)66)44(36(74)25(11-61)85-49)89-47-27(54-17(4)64)37(75)34(72)23(9-59)83-47)43(26(12-62)86-50)88-52-46(40(78)32(70)15(2)82-52)91-48-28(55-18(5)65)38(76)35(73)24(10-60)84-48/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47?,48?,49?,50?,51?,52?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIHPFIYIIHMXNU-BODOAIGJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:53495 name: D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages." [] synonym: "HPG-Beta2-N6" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H69N5O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H69N5O26/c1-12(51)41-17(6-46)34(69-40-26(45-16(5)55)33(63)36(22(10-50)68-40)71-39-24(43-14(3)53)31(61)29(59)20(8-48)66-39)27(57)18(56)11-64-37-25(44-15(4)54)32(62)35(21(9-49)67-37)70-38-23(42-13(2)52)30(60)28(58)19(7-47)65-38/h17-40,46-50,56-63H,6-11H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEMKYWCTWHPNFW-GULFZJIVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:53499 name: D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol def: "An oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage." [] synonym: "HPG-Beta2-N7a" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[6-deoxy-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H79N5O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N5O30/c1-13-29(63)36(70)37(71)46(73-13)81-41-28(51-18(6)61)45(77-24(11-56)40(41)80-44-26(49-16(4)59)34(68)32(66)22(9-54)75-44)78-38(19(7-52)47-14(2)57)30(64)20(62)12-72-42-27(50-17(5)60)35(69)39(23(10-55)76-42)79-43-25(48-15(3)58)33(67)31(65)21(8-53)74-43/h13,19-46,52-56,62-71H,7-12H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t13-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42?,43?,44?,45?,46?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGNPKBLOCYSIMC-ZVEYZVCBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:53500 name: D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages." [] synonym: "HPG-Beta2-N7b" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H89N5O34/c1-14-31(69)38(76)40(78)51(81-14)90-45-29(56-19(6)66)47(85-25(11-61)43(45)88-48-27(54-17(4)64)36(74)34(72)23(9-59)83-48)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)46(91-52-41(79)39(77)32(70)15(2)82-52)44(26(12-62)86-50)89-49-28(55-18(5)65)37(75)35(73)24(10-60)84-49/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47?,48?,49?,50?,51?,52?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTRMCNRIZOQICT-NCFQHVMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:61286 name: dolichol-linked oligosaccharide def: "An oligosaccharide derivative that is an oligosaccharide linked to dolichyl diphosphate via the diphosphate group." [] xref: SUBMITTER:17403929 "PubMed citation" is_a: CHEBI:63563 [Term] id: CHEBI:22483 name: amino oligosaccharide synonym: "amino oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:63563 [Term] id: CHEBI:22484 name: galactosamine oligosaccharide synonym: "galactosamine oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 [Term] id: CHEBI:16655 name: N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine alt_id: CHEBI:20358 alt_id: CHEBI:1823 alt_id: CHEBI:11982 def: "A galactosamine oligosaccharide that has formula C14H21NO11." [] synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01310 "KEGG COMPOUND" is_a: CHEBI:22480 relationship: is_conjugate_acid_of CHEBI:57850 is_a: CHEBI:22484 [Term] id: CHEBI:546807 name: beta-D-Galp-(1->3)-D-GalpNAc alt_id: CHEBI:22782 alt_id: CHEBI:10382 alt_id: CHEBI:27716 alt_id: CHEBI:62468 alt_id: CHEBI:22773 def: "An amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-beta-D-galactopyranose." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "TF epitope" RELATED [ChEBI:] synonym: "Thomsen-Friedenreich epitope" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "(Gal)1 (GalNAc)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-3-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "Galbeta1->3GalNAc" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-D-GalpNAc" EXACT [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "Galbeta1-3GalNAc" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-UITYFYQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:59831 "PubMed citation" xref: CiteXplore:2055602 "PubMed citation" xref: Beilstein:4788642 "Beilstein Registry Number" xref: KEGG GLYCAN:G10607 "KEGG GLYCAN" xref: CiteXplore:2457603 "PubMed citation" xref: CiteXplore:19506091 "PubMed citation" xref: CiteXplore:2584393 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:11294842 "PubMed citation" xref: CiteXplore:1933953 "PubMed citation" xref: CiteXplore:1291050 "PubMed citation" xref: CiteXplore:12472179 "PubMed citation" xref: CiteXplore:15963963 "PubMed citation" xref: CiteXplore:16776550 "PubMed citation" xref: CiteXplore:2461959 "PubMed citation" xref: CiteXplore:3360006 "PubMed citation" xref: CiteXplore:7757427 "PubMed citation" xref: CiteXplore:2470785 "PubMed citation" xref: CiteXplore:11459848 "PubMed citation" xref: CiteXplore:11425800 "PubMed citation" xref: CiteXplore:9405387 "PubMed citation" xref: CiteXplore:19221437 "PubMed citation" xref: KEGG COMPOUND:C07278 "KEGG COMPOUND" xref: KEGG COMPOUND:20972-29-6 "CAS Registry Number" xref: Reaxys:4788642 "Reaxys Registry Number" is_a: CHEBI:22484 is_a: CHEBI:22480 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61243 name: beta-D-Galp-(1->3)-beta-D-GalpNAc def: "A beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactose" RELATED [ChEBI:] synonym: "betaGal(1->3)betaGalNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-UFLFEMAHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5772782 "Reaxys Registry Number" xref: CiteXplore:9203341 "PubMed citation" xref: CiteXplore:2457603 "PubMed citation" xref: CiteXplore:6548409 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: CiteXplore:2458640 "PubMed citation" is_a: CHEBI:546807 [Term] id: CHEBI:61820 name: beta-D-Gal-(1->3-)-alpha-D-GalNAc alt_id: CHEBI:22784 def: "An amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage." [] synonym: "T-antigen saccharide" RELATED [ChEBI:] synonym: "betaGal1->3alphaGalNAc" RELATED [ChEBI:] synonym: "T-antigen saccharide component" RELATED [ChEBI:] synonym: "betaGal(1-3)alphaGalNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3-)-alpha-D-GalpNAc" RELATED [ChEBI:] synonym: "T-disaccharide" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3-)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-IQKNWYLPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:2800471 "PubMed citation" xref: Reaxys:1299157 "Reaxys Registry Number" is_a: CHEBI:546807 [Term] id: CHEBI:18113 name: D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine alt_id: CHEBI:12945 alt_id: CHEBI:20968 alt_id: CHEBI:4147 def: "A galactosamine oligosaccharide that has formula C14H25NO11." [] synonym: "D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "D-Galactosyl-3-N-acetyl-beta-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-LSHHYBMRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04610 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22484 [Term] id: CHEBI:35930 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp alt_id: CHEBI:60301 alt_id: CHEBI:62106 def: "A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position." [] synonym: "GalNAcalpha1-3(Fucalpha-2)Galbeta" RELATED [ChEBI:] synonym: "GalNAcalpha1->3(LFucalpha1->2)Gal" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "A-tri" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [JCBN:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-D-Galp" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp" EXACT [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose" RELATED [IUPAC:] synonym: "Atri" RELATED [ChEBI:] synonym: "GalNAc-alpha1,3(Fuc-alpha1,2)Gal" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUMHYXGDUOGHTG-HEZXSMHISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2713870 "PubMed citation" xref: Reaxys:6026899 "Reaxys Registry Number" xref: CiteXplore:1373469 "PubMed citation" xref: CiteXplore:16133833 "PubMed citation" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:7688662 "PubMed citation" xref: CiteXplore:15864747 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:6026899 "Beilstein Registry Number" xref: CiteXplore:17991151 "PubMed citation" is_a: CHEBI:22484 is_a: CHEBI:59266 [Term] id: CHEBI:61012 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp def: "A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position." [] synonym: "alphaGalNAc1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "blood group A trisaccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "blood group A type 1 trisaccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal" RELATED [ChEBI:] synonym: "GalNAcalpha1->3(Fucalpha1->2)Galbeta" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUMHYXGDUOGHTG-NCTIFWBYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: CiteXplore:7841803 "PubMed citation" xref: CiteXplore:4104425 "PubMed citation" xref: CiteXplore:19582848 "PubMed citation" xref: CiteXplore:8212667 "PubMed citation" xref: CiteXplore:11342254 "PubMed citation" xref: CiteXplore:16442559 "PubMed citation" xref: CiteXplore:11679577 "PubMed citation" xref: CiteXplore:1878409 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" xref: CiteXplore:2093727 "PubMed citation" xref: CiteXplore:11291690 "PubMed citation" is_a: CHEBI:35930 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60936 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc def: "An amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOITYCLKNIWNMP-JYAGVBFXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17006649 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:61034 name: beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively." [] synonym: "beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11+,12+,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPSDHIECGECAN-SZILVZKPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12695908 "PubMed citation" xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:61035 name: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc def: "A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine." [] synonym: "beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "C28H44N2O23" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYJPWNNYLJQYQA-XEOLHACWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:22484 is_a: CHEBI:59412 [Term] id: CHEBI:27707 name: beta-D-Galp-(1->3)-D-GlcpNAc alt_id: CHEBI:22758 alt_id: CHEBI:59076 alt_id: CHEBI:10378 alt_id: CHEBI:12349 alt_id: CHEBI:12353 def: "An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine." [] synonym: "Galbeta1-3GlcNAc" RELATED [ChEBI:] synonym: "Galbeta1,3GlcNAc" RELATED [ChEBI:] synonym: "beta-D-galactsyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "betaGal1->3DGlcNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "Lacto-N-biose" RELATED [KEGG COMPOUND:] synonym: "beta-D-Gal-(1->3)-D-GlcNAc" RELATED [JCBN:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-RPHKZZMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19854932 "PubMed citation" xref: CiteXplore:19124470 "PubMed citation" xref: CiteXplore:19850285 "PubMed citation" xref: CiteXplore:21154671 "PubMed citation" xref: CiteXplore:2457603 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:7696864 "PubMed citation" xref: CiteXplore:4112563 "PubMed citation" xref: CiteXplore:10328550 "PubMed citation" xref: CiteXplore:1933953 "PubMed citation" xref: CiteXplore:17690443 "PubMed citation" xref: CiteXplore:1373551 "PubMed citation" xref: KEGG GLYCAN:G00284 "KEGG GLYCAN" xref: CiteXplore:2470785 "PubMed citation" xref: CiteXplore:19420691 "PubMed citation" xref: CiteXplore:20830443 "PubMed citation" xref: Patent:US2010120096 "Patent" xref: CiteXplore:18723650 "PubMed citation" xref: CiteXplore:2458640 "PubMed citation" xref: Reaxys:1356092 "Reaxys Registry Number" xref: Beilstein:1356092 "Beilstein Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: KEGG COMPOUND:C06372 "KEGG COMPOUND" relationship: has_role CHEBI:53000 is_a: CHEBI:22480 is_a: CHEBI:22484 [Term] id: CHEBI:61246 name: beta-D-Galp-(1->3)-beta-D-GlcpNAc def: "An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucose" RELATED [ChEBI:] synonym: "betaGal(1-3)betaGIcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "Le(c)" RELATED [ChEBI:] synonym: "Galbeta1-3GIcNAcbeta" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-LODBTCKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2457603 "PubMed citation" xref: Reaxys:5772780 "Reaxys Registry Number" xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:2327739 "PubMed citation" xref: ChEMBL:546853 "ChEMBL COMPOUND" xref: CiteXplore:9871535 "PubMed citation" is_a: CHEBI:27707 [Term] id: CHEBI:61579 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc def: "A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl, which is in turn linked (1->3) to N-acetyl-D-glucosamine." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Neu5Acalpha(2-3)Galbeta(1-3)GalNAc" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-D-galactose" RELATED [ChEBI:] synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMRCGPSUZRGVOV-RYGDDSFPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12015815 "PubMed citation" xref: CiteXplore:3801456 "PubMed citation" xref: CiteXplore:2055602 "PubMed citation" xref: CiteXplore:3242812 "PubMed citation" xref: CiteXplore:11294842 "PubMed citation" xref: Reaxys:7247033 "Reaxys Registry Number" xref: CiteXplore:3371361 "PubMed citation" xref: KEGG GLYCAN:G00261 "KEGG GLYCAN" xref: CiteXplore:12950230 "PubMed citation" xref: CiteXplore:7757427 "PubMed citation" xref: CiteXplore:9405387 "PubMed citation" xref: CiteXplore:11459848 "PubMed citation" xref: CiteXplore:7737204 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:61581 name: beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc def: "A branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-galactose" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc" RELATED [ChEBI:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AULDNGHDBFNGGC-OQRWUEFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2055602 "PubMed citation" xref: CiteXplore:11964146 "PubMed citation" xref: CiteXplore:12950230 "PubMed citation" xref: KEGG GLYCAN:G00306 "KEGG GLYCAN" xref: CiteXplore:3360006 "PubMed citation" xref: CiteXplore:9234894 "PubMed citation" xref: Reaxys:10228646 "Reaxys Registry Number" is_a: CHEBI:59266 is_a: CHEBI:22485 is_a: CHEBI:22484 [Term] id: CHEBI:62158 name: beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc def: "The trisaccharide beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc with alpha configuration at the anomeric centre of the N-acetylglucosamine residue at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AULDNGHDBFNGGC-XYVIJKTMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21402433 "PubMed citation" is_a: CHEBI:61581 [Term] id: CHEBI:61635 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEMMSBBXHGIOBY-LPXSYPPGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00641 "KEGG GLYCAN" xref: CiteXplore:14623089 "PubMed citation" xref: CiteXplore:12007473 "PubMed citation" xref: Reaxys:9181276 "Reaxys Registry Number" xref: CiteXplore:2112026 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62340 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "blood group A antigen type 4" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEMMSBBXHGIOBY-NWOLJESYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2136356 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: CiteXplore:2458640 "PubMed citation" is_a: CHEBI:61635 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62454 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having alpha-configuration at the reducing end anomeric centre." [] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "blood group A antigen type 3" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEMMSBBXHGIOBY-NPSXSSTCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2136356 "PubMed citation" xref: CiteXplore:7800218 "PubMed citation" xref: CiteXplore:2458640 "PubMed citation" is_a: CHEBI:61635 relationship: has_role CHEBI:59132 [Term] id: CHEBI:61786 name: D-GalpNAc-(1->3)-D-GalpNAc def: "A disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage." [] synonym: "2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[2-acetamido-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJGXDMQHNYEUHI-CNMPHPJXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:59831 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:22484 [Term] id: CHEBI:61787 name: beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc def: "A linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-18(14(31)9(4-26)36-20(11)35)39-21-12(24-7(2)29)19(15(32)10(5-27)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20?,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CATLUVBGMBLUIJ-YCBOARIPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:59831 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:61804 name: alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-D-Galp def: "An amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal." [] synonym: "Galalpha(1->4)GalNAcbeta(1->4)Gal" RELATED [ChEBI:] synonym: "Galalpha1->4GalNAcbeta1->4Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-galactose" RELATED [ChEBI:] synonym: "alpha-Galp-(1->4)-beta-GalpNAc-(1->4)-Galp" RELATED [ChEBI:] synonym: "Gal-alpha-(1->4)-GalNAc-beta-(1->4)-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->4)-D-Gal" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(37-20-15(31)12(28)10(26)6(2-22)34-20)8(4-24)35-19(9)36-17-7(3-23)33-18(32)14(30)13(17)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZIYMVXFKKLYQB-PKXSENLNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17006649 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62033 name: alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal def: "An amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group." [] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp" RELATED [ChEBI:] synonym: "(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)27(48)51-14(7-37)23(26)54-28-16(33-9(2)39)24(19(44)13(6-36)52-28)55-29-21(46)20(45)18(43)12(5-35)53-29/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNQBCRXFHVWPHW-IBPSCODQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10377164 "PubMed citation" is_a: CHEBI:22484 is_a: CHEBI:59412 [Term] id: CHEBI:62119 name: beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc def: "A galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions." [] synonym: "beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "C36H57N3O28" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H57N3O28/c1-7(41)37-13-19(47)16(44)10(4-40)62-33(13)59-6-12-18(46)27(65-36-25(53)21(49)23(51)29(67-36)31(56)57)15(39-9(3)43)34(63-12)60-5-11-17(45)26(14(32(58)61-11)38-8(2)42)64-35-24(52)20(48)22(50)28(66-35)30(54)55/h10-29,32-36,40,44-53,58H,4-6H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,54,55)(H,56,57)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTNWKIYJYYBRC-CSUFCMETSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12695908 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22484 [Term] id: CHEBI:62160 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc def: "An amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue." [] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [JCBN:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-17(11(27)7(3-23)33-18(9)32)37-20-15(31)13(29)16(8(4-24)35-20)36-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQZXWXWLEXPPIT-DIAKDLDVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21402433 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62162 name: alpha-D-Galp-(1->6)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc def: "An amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue." [] synonym: "beta-D-GlcpNAc-(1->6)[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc" RELATED [JCBN:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)15(36)9(3-31)47-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)23(11(5-33)49-28)50-27-21(42)19(40)16(37)10(4-32)48-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONWUOJQWUTYJMF-UUVJRJPOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21402433 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62185 name: beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc def: "An amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6)." [] synonym: "beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [JCBN:] synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHEGQAVYSQUJHZ-HOUZANAJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21402433 "PubMed citation" is_a: CHEBI:22484 is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:62187 name: beta-D-Galp-(1->3)-[alpha-D-Galp-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc def: "An amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6)." [] synonym: "beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[alpha-D-Gal-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [JCBN:] synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-34-26(52)23(49)28(13(6-40)59-34)61-32-24(50)21(47)17(43)10(3-37)56-32)12(5-39)58-31(15)54-7-14-19(45)29(16(30(53)55-14)36-9(2)42)62-33-25(51)22(48)18(44)11(4-38)57-33/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGXBSCVZKLUXAG-FBXZUAFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21402433 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:60928 name: alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-D-Galp def: "An amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end)." [] synonym: "NOR-tri" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "Galalpha1-4GalNAcbeta1-3Gal" RELATED [ChEBI:] synonym: "Gal-alpha-1->4-GalNAc-beta-1->3-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGVHVNDLCYSGNE-XOGYUZJNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9310401 "Reaxys Registry Number" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:12626386 "PubMed citation" xref: CiteXplore:12350319 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 is_a: CHEBI:22484 [Term] id: CHEBI:62339 name: alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp def: "A linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "Forssman trisaccharide" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-12(24-7(2)29)22(38-10(5-27)14(18)31)40-19-15(32)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMHAMDVCLHZMOT-QZHFAHFZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62341 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp def: "A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)17(37)18(38)25(41-6)47-22-21(46-24-11(27-7(2)31)16(36)13(33)8(3-28)43-24)15(35)10(5-30)44-26(22)45-20-14(34)9(4-29)42-23(40)19(20)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIVXTCTXQHTFY-PPUAUKEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62343 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Galp def: "A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKMKTGYNNHUIAK-APPRESNTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62364 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKMKTGYNNHUIAK-JLWVKAFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8212667 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62451 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEMMSBBXHGIOBY-QVCBXWJVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4104425 "PubMed citation" xref: CiteXplore:3115981 "PubMed citation" xref: Reaxys:1417804 "Reaxys Registry Number" xref: KEGG GLYCAN:G00358 "KEGG GLYCAN" xref: CiteXplore:2458640 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 is_a: CHEBI:22485 relationship: has_role CHEBI:59132 [Term] id: CHEBI:62485 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc having beta-configuration at the reducing end anomeric centre." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "blood group A antigen type 1" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEMMSBBXHGIOBY-OTKPJKPSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2136356 "PubMed citation" xref: CiteXplore:7800218 "PubMed citation" is_a: CHEBI:62451 [Term] id: CHEBI:62453 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1" RELATED [ChEBI:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLYMNJGDFGXFHU-DDATYIFBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4104425 "PubMed citation" xref: Reaxys:5216526 "Reaxys Registry Number" xref: CiteXplore:16133833 "PubMed citation" xref: KEGG GLYCAN:G00440 "KEGG GLYCAN" xref: CiteXplore:2458640 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:59132 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62486 name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "blood group A antigen type 2" RELATED [ChEBI:] synonym: "blood group A type 2 tetrasaccharide" RELATED [ChEBI:] synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "A type 2" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLYMNJGDFGXFHU-MZSBSIPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2136356 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:7800218 "PubMed citation" xref: CiteXplore:10442639 "PubMed citation" is_a: CHEBI:62453 [Term] id: CHEBI:62515 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc def: "A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alphaGalNAc(alpha1->3)Gal-(beta1->4)GlcNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJYGCZXFBOCZHA-JGIIURCWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6172274 "PubMed citation" xref: KEGG GLYCAN:G00939 "KEGG GLYCAN" is_a: CHEBI:59266 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62516 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc def: "A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "GalNAc(alpha1->3)Gal-(beta1->3)GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17-,18-,19+,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHXCBMGDLOQUHX-NMGGTLIMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00658 "KEGG GLYCAN" xref: CiteXplore:6172274 "PubMed citation" xref: Reaxys:5690267 "Reaxys Registry Number" is_a: CHEBI:59266 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62534 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:] synonym: "ALe(d)" RELATED [ChEBI:] synonym: "C34H58N2O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)22(48)18(44)11(4-37)55-31)21(47)14(7-40)57-34(29)58-26-16(36-10(3)42)32(56-13(6-39)19(26)45)59-27-20(46)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBKSMVTUOLTAQD-YSYUSCPJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2446741 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62538 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively." [] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose" RELATED [ChEBI:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C34H58N2O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)21(47)18(44)11(4-37)55-31)20(46)13(6-39)56-34(29)58-26-14(7-40)57-32(16(22(26)48)36-10(3)42)59-27-19(45)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEYPXZQMQINOQF-NPQGYORFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2446741 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62647 name: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp def: "A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl resiude at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein." [] synonym: "(Gal)2 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "Sda antigen" RELATED [KEGG GLYCAN:] synonym: "C39H65N3O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-28(59)37(66-18(9-47)30(33)68-35-20(41-11(2)49)25(56)23(54)15(6-44)64-35)67-29-17(8-46)65-36(21(26(29)57)42-12(3)50)69-32-24(55)16(7-45)63-34(60)27(32)58/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34?,35-,36-,37-,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSHVDDBXSOOGMA-CKRVADEWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2447219 "PubMed citation" xref: KEGG GLYCAN:G00736 "KEGG GLYCAN" is_a: CHEBI:59268 is_a: CHEBI:22485 is_a: CHEBI:22484 [Term] id: CHEBI:62675 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc def: "A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." [] synonym: "beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta--Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GM1 analog" RELATED [KEGG GLYCAN:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSWYGIPOSHIRHB-PMUPLFRPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3815403 "PubMed citation" xref: CiteXplore:19105626 "PubMed citation" xref: CiteXplore:14746472 "PubMed citation" xref: KEGG GLYCAN:G10360 "KEGG GLYCAN" xref: Reaxys:5724579 "Reaxys Registry Number" is_a: CHEBI:59268 is_a: CHEBI:22484 [Term] id: CHEBI:59208 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." [] synonym: "GM1 carbohydrate moiety" RELATED [ChEBI:] synonym: "G(M1)-Oligosaccharide" RELATED [ChemIDplus:] synonym: "O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranose" RELATED [ChemIDplus:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSWYGIPOSHIRHB-ZMCCZBDLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8754288 "Reaxys Registry Number" xref: CiteXplore:19105626 "PubMed citation" xref: CiteXplore:19695255 "PubMed citation" xref: ChemIDplus:85373-04-2 "CAS Registry Number" xref: CiteXplore:12183547 "PubMed citation" xref: CiteXplore:11012028 "PubMed citation" xref: Beilstein:8754288 "Beilstein Registry Number" is_a: CHEBI:62675 [Term] id: CHEBI:62676 name: beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp def: "A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage." [] synonym: "GM2 analog" RELATED [KEGG GLYCAN:] synonym: "beta-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWLQYBRROKYXCE-CDNHMMDUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02267 "KEGG GLYCAN" xref: Reaxys:5723607 "Reaxys Registry Number" xref: CiteXplore:14746472 "PubMed citation" xref: CiteXplore:19105626 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62678 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "(Gal)2 (GalNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-D-GalpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKJZGYXPDLBQS-MEBMDPDWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00912 "KEGG GLYCAN" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:62677 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-alpha-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "blood group B type 3 tetrasaccharide" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKJZGYXPDLBQS-VQEPVDRHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10442639 "PubMed citation" is_a: CHEBI:62678 [Term] id: CHEBI:62332 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "blood group B type 4 tetrasaccharide" RELATED [ChEBI:] synonym: "alphaFuc1-2(alphaGal1-3)betaGal1-3betaGalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "alphaGal1-3(alphaFuc1-2)betaGal1-3betaGalNAc" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKJZGYXPDLBQS-AARMIUGASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:10442639 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:62678 [Term] id: CHEBI:62859 name: alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp def: "A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position." [] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosaminyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "GalNalpha1->3(Fucalpha1->2)Galbeta" RELATED [ChEBI:] synonym: "alphaGalN1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpN-(1->3)]-beta-D-Galp" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalN-(1->3)]-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-GalN-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBOYOVHGRDGNJV-ODSDFXLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16133833 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62988 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc def: "A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "A Lewis b" RELATED [ChEBI:] synonym: "A Le(b)" RELATED [ChEBI:] synonym: "alphaFuc(1-2)-[alphaGal(1-3)]betaGalNAc(1-3)[alphaFuc(1-4)]betaGlcNAc" RELATED [ChEBI:] synonym: "LFucalpha1->2(DGalNAcalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N2O24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)57-26-14(7-39)54-30(51)16(36-11(4)41)27(26)58-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMUQLSAHDIPLNX-MDWWWGDXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:75942 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:62990 name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)58-27-16(36-11(4)41)30(51)54-14(7-39)26(27)57-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHIFBPDKRQCTIX-MDWWWGDXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59268 is_a: CHEBI:22484 is_a: CHEBI:22485 [Term] id: CHEBI:63013 name: beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "(Gal)2 (GalNAc)1 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc~OH" RELATED [ChEBI:] synonym: "globotetraose" RELATED [KEGG GLYCAN:] synonym: "GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc" RELATED [ChEBI:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)12(33)7(2-28)43-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-10(5-31)45-25(18(39)16(21)37)46-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22+,23?,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMPCSGHAAIDYIN-WASRWFGHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9466242 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" xref: KEGG GLYCAN:G02369 "KEGG GLYCAN" is_a: CHEBI:59412 is_a: CHEBI:22484 [Term] id: CHEBI:63228 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GalNAc)1 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "GalNAcalpha1->3Galbeta1->4Glc" RELATED [ChEBI:] synonym: "alphaGalNAc(1->3)betaGal(1->4)Glc" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTJRHPGCOAOQC-NQRHUIQXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01077 "KEGG GLYCAN" xref: Reaxys:15561577 "Reaxys Registry Number" xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62336 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "alphaGalNAc(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTJRHPGCOAOQC-LXLNFFGNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:63228 [Term] id: CHEBI:63233 name: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc def: "A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position." [] synonym: "beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1->3(Neu5Acalpha2->6)GalNAcalpha" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-17(36)20(14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGMXQFVVADPLGR-KAISWPRVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" xref: Reaxys:20005454 "Reaxys Registry Number" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62154 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc def: "An amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively." [] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "alphaFuc(1-2)betaGal(1-3)betaGalNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSDFCKWGHNUSM-IRWMHJCXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17087964 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:62152 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc def: "An amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively." [] synonym: "alphaFuc(1-2)betaGal(1-3)alphaGalNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSDFCKWGHNUSM-AKRVIRTESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:17087964 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22484 [Term] id: CHEBI:22485 name: glucosamine oligosaccharide synonym: "glucosamine oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 [Term] id: CHEBI:16126 name: 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine alt_id: CHEBI:1429 alt_id: CHEBI:19931 alt_id: CHEBI:11724 def: "An amino disaccharide that has formula C14H21NO11." [] synonym: "3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [UniProt:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04794 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22485 [Term] id: CHEBI:17725 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine alt_id: CHEBI:12300 alt_id: CHEBI:10312 alt_id: CHEBI:22434 def: "An amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached at the 6-position of N-acetyllactosamine." [] synonym: "Neuac-lact" RELATED [ChemIDplus:] synonym: "Neuacalpha2,6GalNAcbeta1,4GlcNAc" RELATED [ChemIDplus:] synonym: "alpha-NeuNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "N-Acetylneuraminosyl(alpha2-6)lactosamine" RELATED [ChemIDplus:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Neuacalpha2-6Galbeta1-4GlcNAcbeta" RELATED [ChemIDplus:] synonym: "alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "6-Sialyllactosamine" RELATED [ChemIDplus:] synonym: "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C25H42N2O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5721087 "Beilstein Registry Number" xref: CiteXplore:12954214 "PubMed citation" xref: KEGG GLYCAN:G00255 "KEGG GLYCAN" xref: ChemIDplus:64364-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C04886 "KEGG COMPOUND" is_a: CHEBI:59266 relationship: is_conjugate_acid_of CHEBI:60040 is_a: CHEBI:22485 [Term] id: CHEBI:30248 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc alt_id: CHEBI:12348 alt_id: CHEBI:22759 alt_id: CHEBI:22771 alt_id: CHEBI:10379 alt_id: CHEBI:13377 def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:] synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc" RELATED [ChEBI:] synonym: "LNT" RELATED [KEGG GLYCAN:] synonym: "r-Lactotetraose-HSA" RELATED [KEGG GLYCAN:] synonym: "Lc4" RELATED [KEGG GLYCAN:] synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI:] synonym: "Lacto-N-tetraose" RELATED [KEGG COMPOUND:] synonym: "C26H45NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQLFFDZXPOFPO-FSGZUBPKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2776132 "PubMed citation" xref: CiteXplore:7790083 "PubMed citation" xref: KEGG GLYCAN:G00395 "KEGG GLYCAN" xref: CiteXplore:12950254 "PubMed citation" xref: Reaxys:4780271 "Reaxys Registry Number" xref: CiteXplore:1954629 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: CiteXplore:18280461 "PubMed citation" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:9271064 "PubMed citation" xref: CiteXplore:10420591 "PubMed citation" xref: CiteXplore:16442513 "PubMed citation" xref: CiteXplore:7574700 "PubMed citation" xref: CiteXplore:6083447 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: CiteXplore:10571152 "PubMed citation" xref: CiteXplore:2413844 "PubMed citation" xref: CiteXplore:3274083 "PubMed citation" xref: KEGG COMPOUND:C06371 "KEGG COMPOUND" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:53481 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc def: "A beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQLFFDZXPOFPO-UNTPKZLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1398682 "PubMed citation" xref: ChEMBL:693250 "ChEMBL COMPOUND" is_a: CHEBI:30248 [Term] id: CHEBI:29111 name: alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp alt_id: CHEBI:524 alt_id: CHEBI:11163 alt_id: CHEBI:18910 def: "A branched pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C32H55NO26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMTBNWRTXSLTIC-IHGLRESESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04923 "KEGG COMPOUND" is_a: CHEBI:22485 is_a: CHEBI:59268 is_a: CHEBI:18913 [Term] id: CHEBI:21180 name: Glc3Man9(GlcNAc)2 is_a: CHEBI:25174 is_a: CHEBI:22485 [Term] id: CHEBI:27414 name: GlcMan9(GlcNAc)2 alt_id: CHEBI:21181 alt_id: CHEBI:5378 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:28382 name: Man5(GlcNAc)3 alt_id: CHEBI:6677 alt_id: CHEBI:21433 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:28405 name: Man9(GlcNAc)2 alt_id: CHEBI:6678 alt_id: CHEBI:21434 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:52472 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine def: "A trisaccharide derivative that has formula C25H42N2O19." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [JCBN:] synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVXWGQLSDZJHFY-DIZWBPKDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4899421 "Beilstein Registry Number" xref: SUBMITTER:G00253 "KEGG GLYCAN" is_a: CHEBI:22485 is_a: CHEBI:63571 [Term] id: CHEBI:60152 name: beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine def: "A disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine." [] synonym: "Gal-beta1,4-GlcNAc" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "LacNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-Gal1,4-GlcNAc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-RPHKZZMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:4112563 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: Reaxys:1299159 "Reaxys Registry Number" xref: CiteXplore:6083447 "PubMed citation" xref: CiteXplore:2458640 "PubMed citation" xref: Beilstein:1299159 "Beilstein Registry Number" is_a: CHEBI:22485 is_a: CHEBI:25002 [Term] id: CHEBI:16153 name: N-acetyllactosamine alt_id: CHEBI:7208 alt_id: CHEBI:12368 alt_id: CHEBI:12366 alt_id: CHEBI:22786 alt_id: CHEBI:21614 alt_id: CHEBI:12470 def: "A beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine having beta-configuration at the reducing end anomeric centre." [] synonym: "LacNAc" RELATED [IUPAC:] synonym: "N-Acetyllactosamine" EXACT [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-LODBTCKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18280060 "PubMed citation" xref: CiteXplore:14672941 "PubMed citation" xref: CiteXplore:7706263 "PubMed citation" xref: CiteXplore:2457603 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:11429474 "PubMed citation" xref: ChEMBL:613008 "ChEMBL COMPOUND" xref: KEGG GLYCAN:G00246 "KEGG GLYCAN" xref: CiteXplore:21496117 "PubMed citation" xref: CiteXplore:18849325 "PubMed citation" xref: CiteXplore:16966407 "PubMed citation" xref: CiteXplore:14631106 "PubMed citation" xref: Beilstein:1440779 "Beilstein Registry Number" xref: CiteXplore:19486884 "PubMed citation" xref: CiteXplore:11181561 "PubMed citation" xref: KEGG COMPOUND:C00611 "KEGG COMPOUND" xref: KEGG COMPOUND:32181-59-2 "CAS Registry Number" is_a: CHEBI:60152 [Term] id: CHEBI:62124 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe def: "A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy." [] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe" RELATED [ChEBI:] synonym: "Gal-beta1,4-GlcNAc-beta1-O-Me" RELATED [ChEBI:] synonym: "methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C15H27NO11" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKPZITUQXLANSE-AEBMIEDASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:55221 "Reaxys Registry Number" xref: CiteXplore:6083447 "PubMed citation" xref: ChEMBL:610165 "ChEMBL COMPOUND" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:60152 is_a: CHEBI:22480 [Term] id: CHEBI:62284 name: beta-D-Galp-(1->4)-alpha-D-GlcpNAc-OMe def: "A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy." [] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "Gal-beta1,4-GlcNAc-alpha1-O-Me" RELATED [ChEBI:] synonym: "methyl N-acetyl-alpha-D-lactosaminide" RELATED [ChEBI:] synonym: "methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->4)-alpha-D-GlcNAc-OMe" RELATED [ChEBI:] synonym: "C15H27NO11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKPZITUQXLANSE-ZSCXKYTFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4825437 "Reaxys Registry Number" xref: CiteXplore:6083447 "PubMed citation" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:60152 [Term] id: CHEBI:18217 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc alt_id: CHEBI:10236 alt_id: CHEBI:22379 alt_id: CHEBI:12311 alt_id: CHEBI:60182 def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end." [] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc" RELATED [JCBN:] synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alphaGal1-3betaGal1-4GlcNAc" RELATED [ChEBI:] synonym: "Galalpha1-3Galbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [UniProt:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNISLDGFPWIBDF-MPRBLYSKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00304 "KEGG GLYCAN" xref: CiteXplore:12009948 "PubMed citation" xref: CiteXplore:9741457 "PubMed citation" xref: CiteXplore:10355731 "PubMed citation" xref: CiteXplore:11549456 "PubMed citation" xref: CiteXplore:12544864 "PubMed citation" xref: CiteXplore:16442513 "PubMed citation" xref: Reaxys:5322979 "Reaxys Registry Number" xref: CiteXplore:10096519 "PubMed citation" xref: KEGG COMPOUND:C04847 "KEGG COMPOUND" xref: Beilstein:5322979 "Beilstein Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:62327 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc def: "An alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc having beta-configuration at the reducing end anomeric centre." [] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alphaGal(1->3)betaGal(1->4)betaGlcNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNISLDGFPWIBDF-LQHNAXJESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9458010 "PubMed citation" xref: CiteXplore:11792992 "PubMed citation" xref: Reaxys:7558012 "Reaxys Registry Number" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:18217 [Term] id: CHEBI:60437 name: [->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2 def: "A dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1." [] synonym: "alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Glc-(1->3)]-alpha-D-Man(1->2)-alpha-D-Man(1->3)-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:] synonym: "C76H128N2O61" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H128N2O61/c1-15(91)77-29-54(39(101)25(11-87)117-65(29)116)129-70-60(48(110)36(98)20(6-82)122-70)136-76-64(57(42(104)28(14-90)128-76)132-68-52(114)44(106)32(94)18(4-80)120-68)139-74-62(50(112)38(100)24(10-86)126-74)135-72-58(46(108)34(96)22(8-84)124-72)133-66-30(78-16(2)92)55(40(102)26(12-88)118-66)130-71-61(49(111)37(99)21(7-83)123-71)137-75-63(56(41(103)27(13-89)127-75)131-67-51(113)43(105)31(93)17(3-79)119-67)138-73-59(47(109)35(97)23(9-85)125-73)134-69-53(115)45(107)33(95)19(5-81)121-69/h17-76,79-90,93-116H,3-14H2,1-2H3,(H,77,91)(H,78,92)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74-,75-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSRGLLAFPHWEDN-BXXPUQMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7511532 "PubMed citation" is_a: CHEBI:22485 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60949 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc def: "An amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence." [] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Gal-alpha1,4Gal-beta1,4-GlcNAc" RELATED [ChEBI:] synonym: "P1" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOITYCLKNIWNMP-ZLPWQWAFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00439 "KEGG GLYCAN" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:61832 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc def: "An alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc which has beta-configuration at the epimeric hydroxy group." [] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "Gal-alpha1-4-Gal-beta1-4-GlcNAc-beta" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "P1-Tri" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-4Galbeta1-4GlcNAcbeta" RELATED [ChEBI:] synonym: "Gal-alpha-(1->4)-Gal-beta-(1->4)-GlcNAc-beta" RELATED [ChEBI:] synonym: "Galalpha(1->4)Galbeta(1->4)GlcNAcbeta" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOITYCLKNIWNMP-JEUPZEFZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626386 "PubMed citation" xref: Reaxys:8529700 "Reaxys Registry Number" is_a: CHEBI:60949 [Term] id: CHEBI:61031 name: beta-D-GlcpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GlcpNAc def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPSDHIECGECAN-XIJWOOQHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:61037 name: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc def: "A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine." [] synonym: "beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:] synonym: "beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44N2O23" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYJPWNNYLJQYQA-SFRRIJOASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61334 name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "Lewis a" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:] synonym: "alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "Fucalpha1->4(Galbeta1->3)GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "Lacto-N-fucopentaitol II" RELATED [KEGG GLYCAN:] synonym: "LNF-II" RELATED [KEGG GLYCAN:] synonym: "Lacto-N-fucopentaose II" RELATED [KEGG GLYCAN:] synonym: "Lewis a pentasaccharide" RELATED [ChEBI:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUKURNFHYQXCJG-JEOLMMCMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2776132 "PubMed citation" xref: KEGG GLYCAN:G00623 "KEGG GLYCAN" xref: Reaxys:6050703 "Reaxys Registry Number" xref: CiteXplore:2171767 "PubMed citation" xref: CiteXplore:9271064 "PubMed citation" xref: CiteXplore:8675304 "PubMed citation" xref: CiteXplore:7574700 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: CiteXplore:3274083 "PubMed citation" xref: CiteXplore:12354382 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:59268 [Term] id: CHEBI:61352 name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-Glcp def: "A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "Lacto-N-fucopentaose III" RELATED [KEGG GLYCAN:] synonym: "Lewis x" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "LNF-III" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMQZRJBJDCVIEY-JEOLMMCMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6050704 "Reaxys Registry Number" xref: CiteXplore:2776132 "PubMed citation" xref: CiteXplore:2171767 "PubMed citation" xref: Reaxys:24717-73-5 "CAS Registry Number" xref: CiteXplore:9271064 "PubMed citation" xref: CiteXplore:8675304 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: KEGG GLYCAN:G00557 "KEGG GLYCAN" xref: CiteXplore:12354382 "PubMed citation" xref: CiteXplore:3274083 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61357 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "Lacto-N-fucopentaose I" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lacto-N-fucopentaitol I" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "H type I" RELATED [ChEBI:] synonym: "LNFP I" RELATED [ChEBI:] synonym: "LNF-I" RELATED [KEGG GLYCAN:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZIVHOUANIQOMU-YIHIYSSUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2776132 "PubMed citation" xref: Reaxys:6050700 "Reaxys Registry Number" xref: CiteXplore:8675304 "PubMed citation" xref: CiteXplore:9271064 "PubMed citation" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:11425797 "PubMed citation" xref: KEGG GLYCAN:G00535 "KEGG GLYCAN" xref: CiteXplore:15262925 "PubMed citation" xref: CiteXplore:2413844 "PubMed citation" xref: CiteXplore:3397933 "PubMed citation" xref: CiteXplore:1695678 "PubMed citation" xref: CiteXplore:3274083 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61601 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "A glucosamine oligosaccharide comprising N-acetylglucosamine at the reducing end having an alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl group attached at the 3-position." [] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "(GlcNAc)1 (LRha)3" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTJMWWBYJZRONA-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12925526 "PubMed citation" xref: CiteXplore:3315202 "PubMed citation" xref: Reaxys:5719902 "Reaxys Registry Number" xref: KEGG GLYCAN:G00855 "KEGG GLYCAN" xref: CiteXplore:3531329 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61602 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence." [] synonym: "(GlcNAc)2 (LRha)8" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C64H108N2O43" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H108N2O43/c1-13-28(72)38(82)50(55(90)91-13)105-63-51(39(83)29(73)17(5)97-63)106-56-25(65-21(9)69)46(35(79)23(11-67)99-56)101-60-45(89)49(34(78)20(8)94-60)104-62-54(42(86)32(76)16(4)96-62)109-64-52(40(84)30(74)18(6)98-64)107-57-26(66-22(10)70)47(36(80)24(12-68)100-57)102-59-44(88)48(33(77)19(7)93-59)103-61-53(41(85)31(75)15(3)95-61)108-58-43(87)37(81)27(71)14(2)92-58/h13-20,23-64,67-68,71-90H,11-12H2,1-10H3,(H,65,69)(H,66,70)/t13-,14-,15-,16-,17-,18-,19-,20-,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQLVENSAFXZPLH-GJJNCVEMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01282 "KEGG GLYCAN" is_a: CHEBI:22485 [Term] id: CHEBI:61636 name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position." [] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,67-29(17)19(48)12(47)4-40)68-31-22(51)15(7-43)63-35(27(31)56)65-28-16(8-60-34-25(54)24(53)20(49)13(5-41)62-34)64-33(18(23(28)52)39-10(2)45)66-30-21(50)14(6-42)61-32(57)26(30)55/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUMSKOMZEDIAGS-BFCKLIDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02948 "KEGG GLYCAN" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61711 name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position." [] synonym: "sialyl Lewis X" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "sialyl Lewis x antigen" RELATED [KEGG GLYCAN:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp (1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc" RELATED [ChEBI:] synonym: "NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIGUVXFURDGQKZ-KRAHZTDDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12015815 "PubMed citation" xref: CiteXplore:9357520 "PubMed citation" xref: CiteXplore:10211987 "PubMed citation" xref: CiteXplore:8632441 "PubMed citation" xref: CiteXplore:9639536 "PubMed citation" xref: KEGG GLYCAN:G00242 "KEGG GLYCAN" xref: CiteXplore:14601054 "PubMed citation" xref: CiteXplore:10969978 "PubMed citation" xref: CiteXplore:11408160 "PubMed citation" xref: CiteXplore:11872958 "PubMed citation" xref: Reaxys:7162134 "Reaxys Registry Number" xref: CiteXplore:8879537 "PubMed citation" xref: ChEMBL:787672 "ChEMBL COMPOUND" xref: CiteXplore:8818228 "PubMed citation" xref: CiteXplore:10789451 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61712 name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp def: "A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal" RELATED [ChEBI:] synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:] synonym: "Streptococcal polysaccharide Ia group B" RELATED [ChemIDplus:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-21(51)14(6-42)62-35(26(30)56)64-27-15(7-43)63-33(18(22(27)52)39-10(2)46)66-31-25(55)32(57)60-16(8-44)28(31)65-34-24(54)23(53)20(50)13(5-41)61-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTFSWAXKFBZNJE-IXANPYFWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84280-28-4 "CAS Registry Number" xref: CiteXplore:3934276 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61713 name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp def: "A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." [] synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-22(52)15(7-43)63-35(26(30)56)65-28-18(39-10(2)46)33(61-14(6-42)21(28)51)66-31-25(55)32(57)60-16(8-44)27(31)64-34-24(54)23(53)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRADLHBODXTHJM-WNYZNUDOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3934276 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61758 name: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." [] synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTJRHPGCOAOQC-QLFGYAPHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01380 "KEGG GLYCAN" xref: CiteXplore:18678667 "PubMed citation" xref: CiteXplore:6192144 "PubMed citation" xref: Reaxys:5786028 "Reaxys Registry Number" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:61793 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "sialyl Lewis a antigen" RELATED [KEGG GLYCAN:] synonym: "NeuAcalpha2,3Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "sialyl Lewis A" RELATED [ChEBI:] synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBSNXOHQOTUENA-KRAHZTDDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00257 "KEGG GLYCAN" xref: CiteXplore:15697247 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:59412 [Term] id: CHEBI:62681 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position." [] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "NeuAcalpha2->3Galbeta1->3[Fucalpha1->4]GlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc" RELATED [ChEBI:] synonym: "N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBSNXOHQOTUENA-UQTBNESHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: CiteXplore:1609521 "PubMed citation" xref: Reaxys:7510446 "Reaxys Registry Number" xref: CiteXplore:18565751 "PubMed citation" xref: CiteXplore:12440889 "PubMed citation" is_a: CHEBI:61793 [Term] id: CHEBI:61824 name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc def: "A linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)11(26)8(34-18(9)32)4-33-19-16(31)14(29)17(7(3-23)36-19)37-20-15(30)13(28)10(25)6(2-22)35-20/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRSGVLKUPIDFEV-JYBNDVMISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:61826 name: beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." [] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)11(26)8(4-33-20-15(30)14(29)10(25)6(2-22)35-20)36-19(9)37-17-12(27)7(3-23)34-18(32)16(17)31/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCIUSINUWSXECE-DTUVRTRGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:61831 name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "An amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(46-24(11)48-22-14(34)8(3-29)43-23(41)20(22)40)5-42-25-19(39)17(37)21(9(4-30)45-25)47-26-18(38)16(36)12(32)7(2-28)44-26/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVPDZDMVOYAZBT-VQLNLQNLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61837 name: beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "An amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position." [] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(5-42-25-19(39)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)8(3-29)45-26(20(22)40)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNNBYNSMTLZWIH-HCEDNFPFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61838 name: beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(47-26-19(39)17(37)13(33)8(3-29)45-26)10(5-42-25-18(38)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)9(4-30)43-23(41)20(22)40/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRLMIFDRQWRGRV-CPRWSADRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61841 name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-14(34)22(48-26-19(39)16(36)13(33)8(3-29)45-26)10(43-23(11)41)5-42-24-20(40)17(37)21(9(4-30)46-24)47-25-18(38)15(35)12(32)7(2-28)44-25/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDXVGUGPOTQDO-IYQBHQFISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:60239 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages." [] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "Lacto-N-neotetraose" RELATED [KEGG GLYCAN:] synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4Glc" RELATED [ChEBI:] synonym: "LNneoT" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:] synonym: "nLc4" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "LNnT" RELATED [KEGG GLYCAN:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQCXFNWPAHHQR-YKLSGRGUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2776132 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:12950254 "PubMed citation" xref: CiteXplore:9057972 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: CiteXplore:12005061 "PubMed citation" xref: Beilstein:1417459 "Beilstein Registry Number" xref: CiteXplore:15158661 "PubMed citation" xref: CiteXplore:7574700 "PubMed citation" xref: CiteXplore:6083447 "PubMed citation" xref: KEGG GLYCAN:G00536 "KEGG GLYCAN" xref: CiteXplore:11425797 "PubMed citation" xref: Reaxys:1417459 "Reaxys Registry Number" xref: ChemIDplus:13007-32-4 "CAS Registry Number" xref: CiteXplore:3274083 "PubMed citation" xref: CiteXplore:12354382 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:61844 name: beta-D-Galp-(1->4)-beta-D-GlcNAcp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "The beta anomer of beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc." [] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "betaGal(1->4)betaGlcNAc(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQCXFNWPAHHQR-OEMKBTDYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:60239 [Term] id: CHEBI:61846 name: beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-31-23(48)19(44)15(40)9(3-35)54-31)12(6-51-30-22(47)18(43)14(39)8(2-34)53-30)56-29(13)59-27-16(41)10(4-36)55-32(24(27)49)57-25-11(5-37)52-28(50)21(46)20(25)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWCCSIAOFBVDGM-XRJTUGAHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61847 name: beta-D-Galp-(1->6)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." [] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(37)33-13-18(42)15(39)11(5-52-31-24(48)20(44)16(40)12(57-31)6-51-30-23(47)19(43)14(38)8(2-34)54-30)56-29(13)59-27-17(41)9(3-35)55-32(25(27)49)58-26-10(4-36)53-28(50)22(46)21(26)45/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLUNDHGPCNZIEG-DFRBOAIASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61851 name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." [] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-32-22(47)19(44)15(40)9(3-35)54-32)12(56-29(13)59-27-16(41)10(4-36)52-28(50)24(27)49)6-51-30-23(48)20(45)25(11(5-37)55-30)57-31-21(46)18(43)14(39)8(2-34)53-31/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHDKALVEKZCCL-LEEOCJEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:61866 name: beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc def: "A branched glucosamine oligosaccharide comprising three beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via (1->3) head-to-tail linkages." [] synonym: "beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C78H131N3O61" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C78H131N3O61/c1-16(91)79-31-40(100)62(138-74-51(111)44(104)35(95)20(5-83)125-74)28(123-67(31)119)13-120-70-55(115)48(108)60(26(11-89)131-70)136-77-57(117)65(38(98)23(8-86)128-77)141-69-33(81-18(3)93)42(102)64(140-76-53(113)46(106)37(97)22(7-85)127-76)30(134-69)15-122-72-56(116)49(109)61(27(12-90)132-72)137-78-58(118)66(39(99)24(9-87)129-78)142-68-32(80-17(2)92)41(101)63(139-75-52(112)45(105)36(96)21(6-84)126-75)29(133-68)14-121-71-54(114)47(107)59(25(10-88)130-71)135-73-50(110)43(103)34(94)19(4-82)124-73/h19-78,82-90,94-119H,4-15H2,1-3H3,(H,79,91)(H,80,92)(H,81,93)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTLVZCGTTOVJRL-AGCKKSFDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18678667 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62156 name: alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end." [] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "Galalpha(1-3)Galalpha(1-4)GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNISLDGFPWIBDF-UQNLLGRDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12538718 "PubMed citation" xref: KEGG GLYCAN:G08995 "KEGG GLYCAN" xref: CiteXplore:17381688 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:59266 [Term] id: CHEBI:62259 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "Lewis H-1 antigen" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "Anti H type 1 trisaccharide" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Fucalpha1-2Galbeta1-3GlcNAc" RELATED [ChEBI:] synonym: "Fucalpha(1-2)Galbeta(1-3)GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSDFCKWGHNUSM-GJGMMKECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00285 "KEGG GLYCAN" xref: CiteXplore:7696864 "PubMed citation" xref: Reaxys:1414311 "Reaxys Registry Number" xref: CiteXplore:16133831 "PubMed citation" xref: CiteXplore:6083446 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59296 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages." [] synonym: "human blood group H type 1 trisaccharide" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "H type I epitope" RELATED [ChEBI:] synonym: "Fucalpha1-2Galbeta1-3GlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "H type I" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "globo-H" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSDFCKWGHNUSM-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: CiteXplore:10992504 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: Beilstein:5784996 "Beilstein Registry Number" xref: CiteXplore:17386027 "PubMed citation" xref: DrugBank:DB04679 "DrugBank" xref: CiteXplore:19874068 "PubMed citation" xref: CiteXplore:2093727 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:62259 [Term] id: CHEBI:62263 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages." [] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "2'-fucosyllactose" RELATED [ChEBI:] synonym: "Fucalpha1-2Galbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Anti H type 2 trisaccharide" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Lewis H-2 antigen" RELATED [ChEBI:] synonym: "Fucalpha(1-2)Galbeta(1-4)GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTAQVMXYWFMHF-GJGMMKECSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00254 "KEGG GLYCAN" xref: Reaxys:5187955 "Reaxys Registry Number" xref: CiteXplore:15262925 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" xref: CiteXplore:6083446 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:42088 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages." [] synonym: "H type 2" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "human blood group H type 2 trisaccharide" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-beta-D-glucosamine" RELATED [ChEBI:] synonym: "H type II" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTAQVMXYWFMHF-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: Reaxys:8528785 "Reaxys Registry Number" xref: CiteXplore:10573857 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:8279016 "PubMed citation" xref: CiteXplore:9287311 "PubMed citation" xref: CiteXplore:8675304 "PubMed citation" is_a: CHEBI:62263 [Term] id: CHEBI:62265 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage." [] synonym: "alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis a antigen" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:] synonym: "Lewis a trisaccharide" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "Le(a)" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFDVGUXRLQWLJX-QGTNPELVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00250 "KEGG GLYCAN" xref: Reaxys:5190658 "Reaxys Registry Number" xref: CiteXplore:16133831 "PubMed citation" xref: CiteXplore:6083446 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59295 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc def: "A beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." [] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis a trisaccharide" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "Le(a)" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFDVGUXRLQWLJX-LPHOMBEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10992504 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: Beilstein:9105484 "Beilstein Registry Number" is_a: CHEBI:62265 [Term] id: CHEBI:59440 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc def: "An amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage." [] synonym: "Fucalpha1-2Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis b antigen" RELATED [ChEBI:] synonym: "Le(b)" RELATED [ChEBI:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-VIXGDSECSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10992504 "PubMed citation" xref: Reaxys:19536489 "Reaxys Registry Number" xref: CiteXplore:16133831 "PubMed citation" xref: Beilstein:11895625 "Beilstein Registry Number" xref: CiteXplore:6083446 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59441 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAc def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "Fucalpha1-4[Fucalpha1-2Galbeta1-3]GlcNAcbeta-" RELATED [ChEBI:] synonym: "Lewis b" RELATED [ChEBI:] synonym: "Le(b)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-XLMUYGLTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: Beilstein:5232607 "Beilstein Registry Number" is_a: CHEBI:59440 [Term] id: CHEBI:59442 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-alpha-D-GlcNAc def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has alpha-configuration at its anomeric centre." [] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-RNZSTKBHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5232608 "Beilstein Registry Number" is_a: CHEBI:59440 [Term] id: CHEBI:62276 name: alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine def: "An amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage." [] synonym: "alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1-3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXVLTYUDHJDAL-QLAGSXOSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5484741 "Reaxys Registry Number" xref: CiteXplore:15848768 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:22485 [Term] id: CHEBI:62278 name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc def: "An amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively." [] synonym: "alpha-L-Fuc-(1-2)-alpha-L-Fuc-(1-3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO14/c1-5-10(24)13(27)15(29)19(31-5)35-17-14(28)11(25)6(2)32-20(17)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAINRCMUZRLJPX-CSEZVLSJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:62280 name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc def: "An amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucoopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO18/c1-6-12(30)16(34)19(37)24(39-6)44-21-17(35)13(31)8(3)41-26(21)45-22-18(36)14(32)7(2)40-25(22)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRUYBLVDFTUSDJ-XANPQJLYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15848768 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:62287 name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage." [] synonym: "3-FL" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "3-Fucosyllactosamine" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "Lewis x antigen" RELATED [KEGG GLYCAN:] synonym: "Tetraantennary neutral lactosaminoglycan" RELATED [KEGG GLYCAN:] synonym: "Le(x)" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBOZFUQJDYASD-QGTNPELVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9649245 "PubMed citation" xref: CiteXplore:2908539 "PubMed citation" xref: CiteXplore:8532688 "PubMed citation" xref: CiteXplore:6208947 "PubMed citation" xref: CiteXplore:12788923 "PubMed citation" xref: CiteXplore:7792271 "PubMed citation" xref: KEGG GLYCAN:G00243 "KEGG GLYCAN" xref: CiteXplore:2405185 "PubMed citation" xref: CiteXplore:9649244 "PubMed citation" xref: CiteXplore:12932753 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" xref: CiteXplore:7912739 "PubMed citation" xref: CiteXplore:6083446 "PubMed citation" xref: CiteXplore:2430018 "PubMed citation" xref: Reaxys:6080155 "Reaxys Registry Number" is_a: CHEBI:59266 is_a: CHEBI:22485 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59294 name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc def: "A beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "Le(x)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis x trisaccharide" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBOZFUQJDYASD-LPHOMBEVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10992504 "PubMed citation" xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:8877374 "PubMed citation" xref: Beilstein:6080156 "Beilstein Registry Number" xref: CiteXplore:9287311 "PubMed citation" xref: CiteXplore:11254599 "PubMed citation" xref: CiteXplore:18466887 "PubMed citation" is_a: CHEBI:62287 [Term] id: CHEBI:62316 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp def: "A branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown." [] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp" RELATED [ChEBI:] synonym: "Lewis Y antigen" RELATED [ChEBI:] synonym: "Le(Y)" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "C32H55NO24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXKCYTKUIDTFLY-ZNNSSXPHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18773292 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 relationship: has_role CHEBI:59132 [Term] id: CHEBI:61329 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp with configuration alpha at the anomeric centre of the galactose residue at the reducing end." [] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "H. pylori MO19 LPS O-antigen" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp" RELATED [ChEBI:] synonym: "C32H55NO24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXKCYTKUIDTFLY-QAKSOIPASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8675304 "PubMed citation" xref: KEGG GLYCAN:G00838 "KEGG GLYCAN" is_a: CHEBI:62316 [Term] id: CHEBI:59310 name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "A trisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO14/c1-5-10(24)13(27)14(28)19(31-5)35-17-11(25)6(2)32-20(15(17)29)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAJCMLMPKXXXJD-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16032350 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 is_a: CHEBI:22485 [Term] id: CHEBI:62347 name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "An amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position." [] synonym: "alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO14/c1-5-11(25)14(28)17(18(30)31-5)35-19-9(21-7(3)23)16(12(26)8(4-22)33-19)34-20-15(29)13(27)10(24)6(2)32-20/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDTUTXPHBDOWEY-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:62378 name: beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively." [] synonym: "beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C22H38N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZZNPRAXUPVEEY-QWXFCHLISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21237664 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:62379 name: beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position." [] synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O19/c1-7-15(34)19(38)21(40)27(44-7)43-6-12-23(48-26-13(29-9(3)32)18(37)17(36)11(5-31)47-26)24(14(25(42)46-12)30-10(4)33)49-28-22(41)20(39)16(35)8(2)45-28/h7-8,11-28,31,34-42H,5-6H2,1-4H3,(H,29,32)(H,30,33)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYHABCDOVOBVOI-TWESURAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21237664 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:59412 [Term] id: CHEBI:62380 name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose." [] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C74H122N4O57/c1-17(87)75-33-21(91)5-73(71(113)114,132-57(33)37(95)23(93)7-79)134-61-42(100)28(12-84)122-69(52(61)110)128-55-31(15-117-66-48(106)46(104)39(97)25(9-81)120-66)126-65(36(45(55)103)78-20(4)90)131-60-41(99)27(11-83)121-68(51(60)109)127-54-30(14-86)124-67(49(107)47(54)105)118-16-32-56(44(102)35(77-19(3)89)64(125-32)130-59-40(98)26(10-82)119-63(112)50(59)108)129-70-53(111)62(43(101)29(13-85)123-70)135-74(72(115)116)6-22(92)34(76-18(2)88)58(133-74)38(96)24(94)8-80/h21-70,79-86,91-112H,5-16H2,1-4H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,113,114)(H,115,116)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66+,67+,68-,69-,70-,73-,74-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXMZGUXDJUHMB-QKWKZYJGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12700231 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62381 name: alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose." [] synonym: "alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[3,5-dideoxy-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C76H126N4O57" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H126N4O57/c1-5-33(95)79-35-21(91)7-75(73(115)116,134-59(35)39(97)23(93)9-81)136-63-44(102)28(14-86)124-71(54(63)112)130-57-31(17-119-68-50(108)48(106)41(99)25(11-83)122-68)128-67(38(47(57)105)78-20(4)90)133-62-43(101)27(13-85)123-70(53(62)111)129-56-30(16-88)126-69(51(109)49(56)107)120-18-32-58(46(104)37(77-19(3)89)66(127-32)132-61-42(100)26(12-84)121-65(114)52(61)110)131-72-55(113)64(45(103)29(15-87)125-72)137-76(74(117)118)8-22(92)36(80-34(96)6-2)60(135-76)40(98)24(94)10-82/h21-32,35-72,81-88,91-94,97-114H,5-18H2,1-4H3,(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,115,116)(H,117,118)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68+,69+,70-,71-,72-,75-,76-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URBDRRFHTZMHHR-DIGSAWKGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12700231 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62469 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galbeta" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)44-26(22)45-20-11(27-7(2)31)24(43-10(5-30)14(20)34)46-21-15(35)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHQPGMMPZEBAC-MYKWKNCPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:62471 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages." [] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAHLTYBIBGVGRR-LZAWRHSASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16477664 "PubMed citation" xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G12291 "KEGG GLYCAN" xref: Reaxys:10640104 "Reaxys Registry Number" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:62473 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->4Galbeta1->4Glc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [ChEBI:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)22(47)30(50-7)58-27-18(43)15(40)9(3-34)53-32(27)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-25-12(6-37)54-31(23(48)20(25)45)56-24-11(5-36)51-28(49)21(46)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPYJDGNIXRDHOC-XFFHYTPMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G06898 "KEGG GLYCAN" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:62475 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown." [] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:] synonym: "C46H78N2O35" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-28(64)22(58)13(4-49)75-46(39)80-35-18(9-54)77-42(20(26(35)62)48-12(3)56)81-37-23(59)14(5-50)73-44(32(37)68)78-34-17(8-53)76-41(19(25(34)61)47-11(2)55)82-38-24(60)15(6-51)74-45(33(38)69)79-36-16(7-52)72-40(70)30(66)29(36)65/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40?,41-,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKLGSUAIMWHGK-RTLMMFOJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" xref: KEGG GLYCAN:G12225 "KEGG GLYCAN" is_a: CHEBI:22485 [Term] id: CHEBI:62483 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown." [] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "C66H111N3O49" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C66H111N3O49/c1-14-30(80)39(89)45(95)61(101-14)117-55-41(91)32(82)19(6-70)105-65(55)113-50-23(10-74)107-58(27(36(50)86)67-16(3)77)100-13-26-35(85)54(116-60-29(69-18(5)79)38(88)51(25(12-76)109-60)114-66-56(42(92)33(83)20(7-71)106-66)118-62-46(96)40(90)31(81)15(2)102-62)48(98)64(110-26)111-49-24(11-75)108-59(28(37(49)87)68-17(4)78)115-53-34(84)21(8-72)104-63(47(53)97)112-52-22(9-73)103-57(99)44(94)43(52)93/h14-15,19-66,70-76,80-99H,6-13H2,1-5H3,(H,67,77)(H,68,78)(H,69,79)/t14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-,55+,56+,57?,58+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAOMYAMWLFIDMG-WXJVAOFHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G12039 "KEGG GLYCAN" xref: CiteXplore:3944091 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62484 name: alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2) -[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2) -[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N2O39/c1-11-23(63)30(70)35(75)48(79-11)92-43-32(72)25(65)15(5-55)84-51(43)89-40-22(54-14(4)62)47(82-16(6-56)26(40)66)91-42-28(68)18(8-58)85-52(44(42)93-49-36(76)31(71)24(64)12(2)80-49)88-38-20(10-60)86-46(21(29(38)69)53-13(3)61)90-41-27(67)17(7-57)83-50(37(41)77)87-39-19(9-59)81-45(78)34(74)33(39)73/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45?,46-,47+,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZDKRTVKEJWKIM-QGFDTZFESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3944091 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62503 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue." [] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "C48H81N3O36" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMUWCSYEQMOUGI-BLWYTRGFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6208947 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62507 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc def: "A branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "(Gal)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:] synonym: "Lewis Y" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "Le(y)" RELATED [ChEBI:] synonym: "Lewis y tetrasaccharide" RELATED [ChEBI:] synonym: "Lewis y antigen" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Le(y) tetrasaccharide" RELATED [ChEBI:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRHNADOZAAWYLV-VIXGDSECSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6208947 "PubMed citation" xref: CiteXplore:19901987 "PubMed citation" xref: KEGG GLYCAN:G00256 "KEGG GLYCAN" xref: Reaxys:9892153 "Reaxys Registry Number" xref: CiteXplore:15388363 "PubMed citation" xref: CiteXplore:21542140 "PubMed citation" xref: CiteXplore:6083446 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:59045 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc alt_id: CHEBI:60518 def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure." [] synonym: "Lewis Y" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "Lewis Y tetrasaccharide" RELATED [ChEBI:] synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "Le(y)" RELATED [ChEBI:] synonym: "Fucalpha1-3(Fucalpha1-2Galbeta1-4)GclNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc" RELATED [ChEBI:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRHNADOZAAWYLV-XLMUYGLTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:7664109 "PubMed citation" xref: CiteXplore:2466830 "PubMed citation" xref: CiteXplore:17386027 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:62507 [Term] id: CHEBI:60596 name: alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc def: "A linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulonosyl-(2->6)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-30(17)19(48)12(47)4-40)60-8-16-20(49)23(52)26(55)34(64-16)65-28-15(7-43)63-33(18(22(28)51)39-10(2)45)67-31-21(50)13(5-41)62-35(27(31)56)66-29-14(6-42)61-32(57)25(54)24(29)53/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZIAPCWNARELDV-UDDYFYEPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7790083 "PubMed citation" xref: Beilstein:4901893 "Beilstein Registry Number" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:62512 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc def: "A linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end." [] synonym: "N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)2 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "C39H65N3O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-24(55)16(7-45)65-37(28(33)59)68-30-18(9-47)66-35(21(26(30)57)42-12(3)50)69-32-23(54)15(6-44)64-36(27(32)58)67-29-17(8-46)63-34(60)20(25(29)56)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34?,35-,36-,37-,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVQIDQZVCPURA-JZZDMTRSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01098 "KEGG GLYCAN" xref: CiteXplore:6208947 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:62532 name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp def: "A branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position." [] synonym: "MFLNH-III" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "Monofucosyllacto-N-hexaose-III" RELATED [KEGG GLYCAN:] synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H78N2O35" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H78N2O35/c1-10-21(56)26(61)31(66)43(72-10)82-38-20(48-12(3)55)41(77-17(8-53)36(38)80-44-32(67)27(62)22(57)13(4-49)75-44)71-9-18-25(60)39(34(69)46(78-18)79-35-16(7-52)73-40(70)30(65)29(35)64)83-42-19(47-11(2)54)37(24(59)15(6-51)74-42)81-45-33(68)28(63)23(58)14(5-50)76-45/h10,13-46,49-53,56-70H,4-9H2,1-3H3,(H,47,54)(H,48,55)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEIKZYHDKYKRAL-APCLMFJUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17532306 "PubMed citation" xref: Reaxys:11100667 "Reaxys Registry Number" xref: CiteXplore:11425797 "PubMed citation" xref: KEGG GLYCAN:G00680 "KEGG GLYCAN" xref: CiteXplore:2413844 "PubMed citation" is_a: CHEBI:22485 [Term] id: CHEBI:62559 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-Galp def: "A linear amino tetrasaccharide comprising D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group attached at the 3-position." [] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-(1->3)-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose" RELATED [IUPAC:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)43-26(22)45-20-10(5-30)44-24(11(15(20)35)27-7(2)31)46-21-14(34)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24?,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONYHOCMLLIYKMB-RMWDLJNXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3042008 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:59412 [Term] id: CHEBI:62658 name: beta-D-Galp-(1->6)-D-GlcNAcp def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position." [] synonym: "beta-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "Galbeta1-6GlcNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->6)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->6)-D-GlcNAc" RELATED [ChEBI:] synonym: "betaDGal(1->6)DGlcNAc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACKXCNXSQYSCQN-CIWHICPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00548 "KEGG GLYCAN" xref: CiteXplore:9692202 "PubMed citation" xref: CiteXplore:12950254 "PubMed citation" xref: CiteXplore:4112563 "PubMed citation" xref: CiteXplore:1270454 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:22485 [Term] id: CHEBI:62099 name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc def: "A branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)2 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKJKPKMCVCXPMF-ZMQUGIHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4110197 "PubMed citation" xref: CiteXplore:16133833 "PubMed citation" xref: CiteXplore:7688662 "PubMed citation" xref: CiteXplore:21981750 "PubMed citation" xref: KEGG GLYCAN:G00604 "KEGG GLYCAN" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:62679 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "blood group B type 2 tetrasaccharide" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKJKPKMCVCXPMF-WXJHIGGDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10442639 "PubMed citation" is_a: CHEBI:62099 [Term] id: CHEBI:62994 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)45-25(13)44)49-28-21(43)24(17(39)11(5-33)48-28)51-26-14(30-8(2)36)23(16(38)10(4-32)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFWVYBSWTNAQKG-SDWKKIPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01494 "KEGG GLYCAN" xref: CiteXplore:6208947 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:63116 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end." [] synonym: "Galalpha1-3Galbeta1-3GlcNAc" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "alphaGal1-3betaGal1-3GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-16(11(27)7(3-23)33-18(9)32)36-20-15(31)17(12(28)8(4-24)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGMBNPCAOYSHCK-BWARCVNOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10642605 "PubMed citation" xref: KEGG GLYCAN:G01040 "KEGG GLYCAN" xref: CiteXplore:9753344 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:63232 name: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end." [] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "Galbeta1-3GIcNAcbeta1-3Galbeta" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "betaGal(1-3)betaGIcNAc(1-3)betaGal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJOPBLPCFAQCNO-GEONDZFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:63234 name: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp def: "An amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage." [] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "betaGal(1-3)betaGlcNAc(1-6)betaGal" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)-beta-D-Gal" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-17(37-20-16(31)14(29)10(25)6(2-22)36-20)12(27)7(3-23)35-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGRLGTPQCHJUAN-CWJNYHMASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:62184 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp def: "An amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage." [] synonym: "I trisaccharide" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlNAc-(1->6)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZIJAGXHAXHZJU-CWJNYHMASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:22485 [Term] id: CHEBI:63235 name: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc def: "A branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine." [] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1->2(Galalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "LFucalpha1->2(DGalalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta" RELATED [ChEBI:] synonym: "B Le(b)" RELATED [ChEBI:] synonym: "alphaFuc(1-2)-[alphaGal(1-3)]betaGal(1-3)[alphaFuc(1-4)]betaGlcNAc" RELATED [ChEBI:] synonym: "B Lewis b" RELATED [ChEBI:] synonym: "C32H55NO24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)29(49-7)54-24-12(6-36)51-28(48)13(33-9(3)37)25(24)55-32-27(57-30-22(46)19(43)15(39)8(2)50-30)26(17(41)11(5-35)53-32)56-31-23(47)20(44)16(40)10(4-34)52-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAKHDGZVKNZPFG-XUGDEEITSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:59268 is_a: CHEBI:22485 [Term] id: CHEBI:64484 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched glucosamine oligosaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine" RELATED [ChEBI:] synonym: "GlcNAcbeta1->2Manalpha1->6(GlcNAcbeta1->2Manalpha1->3)(Xylbeta1->2)Manbeta1->4GlcNAcbeta1->4GlcNAc" RELATED [ChEBI:] synonym: "(GlcNAc)4 (Man)3 (Xyl)1" RELATED [KEGG GLYCAN:] synonym: "GnGnX" RELATED [ChEBI:] synonym: "C55H92N4O40" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H92N4O40/c1-13(66)56-25-37(79)42(22(9-64)87-48(25)84)94-51-28(59-16(4)69)38(80)43(23(10-65)92-51)95-55-47(99-52-41(83)29(71)17(70)11-85-52)44(96-54-46(40(82)33(75)21(8-63)91-54)98-50-27(58-15(3)68)36(78)31(73)19(6-61)89-50)34(76)24(93-55)12-86-53-45(39(81)32(74)20(7-62)90-53)97-49-26(57-14(2)67)35(77)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48?,49+,50+,51+,52+,53+,54-,55+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBUIHKBHXXNHOJ-WGSOSALVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G11771 "KEGG GLYCAN" xref: CiteXplore:12423885 "PubMed citation" xref: CiteXplore:18203810 "PubMed citation" is_a: CHEBI:22485 is_a: CHEBI:63563 [Term] id: CHEBI:64630 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc def: "A branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Gal1-3GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAc" RELATED [ChEBI:] synonym: "alphaGal1-3(alphaFuc1-2)betaGal1-3GlcNAc" RELATED [ChEBI:] synonym: "alphaFuc1-2(alphaGal1-3)betaGal1-3GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-D-GlcpNAc" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKJZGYXPDLBQS-HFLOBWHFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21981750 "PubMed citation" is_a: CHEBI:59412 is_a: CHEBI:22485 [Term] id: CHEBI:63242 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc def: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end." [] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:] synonym: "blood group B type 1 tetrasaccharide" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alphaFuc1-2(alphaGal1-3)betaGal1-3betaGlcNAc" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "alphaGal1-3(alphaFuc1-2)betaGal1-3betaGlcNAc" RELATED [ChEBI:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKJZGYXPDLBQS-STAGDXQRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:64630 [Term] id: CHEBI:59266 name: amino trisaccharide def: "A trisaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino trisaccharides" RELATED [ChEBI:] is_a: CHEBI:27150 is_a: CHEBI:22483 [Term] id: CHEBI:52982 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52981 alt_id: CHEBI:52952 alt_id: CHEBI:59264 def: "An amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "C31H55N3O19" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIUTTKWFPAPOF-BUMMBSEUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:59266 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:59300 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc def: "A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39NO20" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIECPUURYJLGLP-BFXSNYIPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59307 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo def: "A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." [] synonym: "(Kdo)3" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O22" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O22/c25-4-8(29)16-13(32)7(28)1-23(45-16,20(37)38)43-12-3-24(21(39)40,46-18(15(12)34)10(31)6-27)42-11-2-22(41,19(35)36)44-17(14(11)33)9(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVTVYHKIIUBKPG-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" xref: KEGG GLYCAN:G01084 "KEGG GLYCAN" xref: CiteXplore:11521056 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59312 name: alpha-L-Rhap-(1->3)-alpha-L-2-deoxy-Rhap-(1->3)-beta-D-GlcpNAc def: "A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-L-2-deoxy-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO13" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO13/c1-6-13(24)9(33-20-17(28)16(27)14(25)7(2)31-20)4-11(30-6)34-18-12(21-8(3)23)19(29)32-10(5-22)15(18)26/h6-7,9-20,22,24-29H,4-5H2,1-3H3,(H,21,23)/t6-,7-,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBOCFNNXZAZMN-JCJKWOMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12427018 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:59387 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp def: "An amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence." [] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Paragloboside trisaccharide" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGVHVNDLCYSGNE-DYAHILLTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8678291 "PubMed citation" xref: Beilstein:4620254 "Beilstein Registry Number" is_a: CHEBI:59266 [Term] id: CHEBI:59502 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched amino trisaccharide consisting of two alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "GAS CWPS Trisaccharide" RELATED [ChEBI:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO14/c1-5-10(24)14(28)15(29)20(32-5)35-17-16(11(25)6(2)31-18(17)30)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRUFHJNSWADTKP-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16177309 "PubMed citation" xref: CiteXplore:1423345 "PubMed citation" xref: CiteXplore:12487612 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:59503 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages." [] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO14/c1-5-10(24)16(14(28)18(30)31-5)35-20-15(29)17(11(25)6(2)32-20)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRZLCZVJQAILHQ-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59266 [Term] id: CHEBI:59492 name: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp def: "A trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "GlcNAc-Hep-Hep" RELATED [ChEBI:] synonym: "C22H39NO18" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGNBECMDIAECU-SMRVYFIJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:59266 [Term] id: CHEBI:60214 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal def: "An amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "Galbeta1-4GlcNAcbeta1-6Gal" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Galp" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZIJAGXHAXHZJU-MRGJSYKYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00334 "KEGG GLYCAN" xref: CiteXplore:19913595 "PubMed citation" xref: Reaxys:4620259 "Reaxys Registry Number" xref: CiteXplore:6208947 "PubMed citation" xref: CiteXplore:1954629 "PubMed citation" xref: Beilstein:4620259 "Beilstein Registry Number" is_a: CHEBI:59266 [Term] id: CHEBI:59487 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "An amino trisaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end)." [] synonym: "i-trisaccharide" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal" RELATED [ChEBI:] synonym: "Lacto-N-neotetraose" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGVHVNDLCYSGNE-OGBLMHIUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:7790083 "PubMed citation" xref: Beilstein:5786015 "Beilstein Registry Number" is_a: CHEBI:59266 [Term] id: CHEBI:60558 name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "An amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae." [] synonym: "Kdo4PGlcN2P2" RELATED [ChEBI:] synonym: "(GlcN)2 (Kdo)1 (P)3" RELATED [KEGG GLYCAN:] synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "Kdo4P(2->6)GlcNAc4P(1->6)GlcN1P" RELATED [ChEBI:] synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39N2O25P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H39N2O25P3/c21-9-13(27)11(25)7(42-18(9)47-50(37,38)39)3-40-17-10(22)14(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-6(45-48(31,32)33)12(26)15(44-20)5(24)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIQBWIDMQXULAL-ZXBQYLSCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11856357 "PubMed citation" xref: KEGG GLYCAN:G12260 "KEGG GLYCAN" is_a: CHEBI:59266 [Term] id: CHEBI:60559 name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "An amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae." [] synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo5P(2->6)GlcNAc4P(1->6)GlcN1P" RELATED [ChEBI:] synonym: "(GlcN)2 (Kdo)1 (P)3" RELATED [KEGG GLYCAN:] synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "C20H39N2O25P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H39N2O25P3/c21-9-12(27)11(26)7(42-18(9)47-50(37,38)39)3-40-17-10(22)13(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-5(24)15(45-48(31,32)33)14(44-20)6(25)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTPJYZKUPCOHJE-ZXBQYLSCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11856357 "PubMed citation" xref: KEGG GLYCAN:G12270 "KEGG GLYCAN" is_a: CHEBI:59266 [Term] id: CHEBI:61187 name: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp def: "A linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." [] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAcbeta1-4GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-14(31)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOYFXYSQFXWFEU-AKLOTRNASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14990315 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61738 name: 4,6-pyr-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-L-Rhap def: "An amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position." [] synonym: "4,6-pyr-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:] synonym: "4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:] synonym: "2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H37NO17" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37NO17/c1-6-16(13(29)14(30)19(32)36-6)39-21-15(31)18(11(27)8(4-25)37-21)40-20-10(24-7(2)26)12(28)17-9(38-20)5-35-23(3,41-17)22(33)34/h6,8-21,25,27-32H,4-5H2,1-3H3,(H,24,26)(H,33,34)/t6-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXUMBBXUKYGVPE-GNLDZZJHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:87460 "PubMed citation" is_a: CHEBI:59266 is_a: CHEBI:63299 is_a: CHEBI:59779 [Term] id: CHEBI:61792 name: beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose def: "A linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages." [] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C24H43NO14" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H43NO14/c1-8-12(25-11(26)7-24(4,5)33)15(29)20(34-6)23(36-8)39-19-14(28)10(3)37-22(17(19)31)38-18-13(27)9(2)35-21(32)16(18)30/h8-10,12-23,27-33H,7H2,1-6H3,(H,25,26)/t8-,9+,10+,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQFHDYATQNVYHS-RXJHVRFISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20024115 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:61864 name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc def: "An amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "C22H38N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZZNPRAXUPVEEY-HRVOHQSGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10814702 "PubMed citation" is_a: CHEBI:59266 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62094 name: alpha-NeupAc-(2->8)-alpha-NeupAc-(2->3)-beta-D-Galp def: "An amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose." [] synonym: "NeuNAc(alpha2->8)NeuNAc(alpha2->3)Galbeta1" RELATED [ChEBI:] synonym: "3-O-{(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "NeuAc(alpha2->8)NeuAc(alpha2->3)Galbeta1" RELATED [ChEBI:] synonym: "DSG" RELATED [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "NeuNAc(alpha2-8)NeuNAc(alpha2-3)Galbeta1" RELATED [ChEBI:] synonym: "NeuAc(alpha2-8)NeuAc(alpha2-3)Galbeta1" RELATED [ChEBI:] synonym: "3-O-{(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C28H46N2O22" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H46N2O22/c1-8(34)29-15-10(36)3-27(25(44)45,50-21(15)17(39)12(38)5-31)49-14(7-33)19(41)22-16(30-9(2)35)11(37)4-28(51-22,26(46)47)52-23-18(40)13(6-32)48-24(43)20(23)42/h10-24,31-33,36-43H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,27+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMIALDTXQFBRKH-YVPNKAGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14960498 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62146 name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc def: "An amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-alpha-D-galactosamine." [] synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc" RELATED [ChEBI:] synonym: "C21H37NO15" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVUITXFQQQCSAO-RTOXNMLQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17087964 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62148 name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc def: "An amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine." [] synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C21H37NO15" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVUITXFQQQCSAO-FOUBJEMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17087964 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62186 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Manp def: "An amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose" RELATED [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (Man)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Man" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15+,16-,17-,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZIJAGXHAXHZJU-JTSGWPACSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6194884 "PubMed citation" xref: KEGG GLYCAN:G00387 "KEGG GLYCAN" xref: Reaxys:5323474 "Reaxys Registry Number" is_a: CHEBI:59266 [Term] id: CHEBI:59388 name: alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN alt_id: CHEBI:62261 def: "A linear amino trisaccharide comprised of N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->2) and (1->6) respectively." [] synonym: "alpha-GalpNAc-(1->2)-alpha-D-glycero-D-manno-Hepp-(1->6)-alpha-D-GlcpN" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine" RELATED [ChEBI:] synonym: "C21H38N2O16" RELATED FORMULA [ChEBI:] synonym: "C21H38N2O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N2O16/c1-5(26)23-10-14(31)11(28)7(3-25)37-20(10)39-18-16(33)15(32)17(6(27)2-24)38-21(18)35-4-8-12(29)13(30)9(22)19(34)36-8/h6-21,24-25,27-34H,2-4,22H2,1H3,(H,23,26)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15+,16+,17-,18+,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNOIWCQANKMXDZ-FEZLUZAVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18373243 "PubMed citation" xref: CiteXplore:21060898 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62273 name: alpha-Neu5Gc-(2->3)-beta-Gal-(1->4)-Glc def: "An amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety." [] synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gc2-3Lac" RELATED [ChEBI:] synonym: "C23H39NO20" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGYWXADXUBZTCC-HYWRFEJQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59266 [Term] id: CHEBI:62274 name: alpha-Neu5Gc-(2->6)-beta-Gal-(1->4)-Glc def: "An amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to a lactose moiety." [] synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-glycoloylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "C23H39NO20" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H39NO20/c25-2-7(29)12(31)19-11(24-10(30)4-27)6(28)1-23(44-19,22(38)39)40-5-9-13(32)14(33)17(36)21(42-9)43-18-8(3-26)41-20(37)16(35)15(18)34/h6-9,11-21,25-29,31-37H,1-5H2,(H,24,30)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTJGCQSXAMNQNC-AXALLACPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:33 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62277 name: 9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetyl-D-galactosamine def: "An amino disaccharide consisting of a 9-O-acetyl-N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety." [] synonym: "alpha-Neu9Ac5Gc-(2->6)-GalNAc" RELATED [JCBN:] synonym: "9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetylglucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-6-O-[9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34N2O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34N2O16/c1-7(25)22-14-17(32)16(31)11(38-19(14)33)6-37-21(20(34)35)3-9(27)13(23-12(29)4-24)18(39-21)15(30)10(28)5-36-8(2)26/h9-11,13-19,24,27-28,30-33H,3-6H2,1-2H3,(H,22,25)(H,23,29)(H,34,35)/t9-,10+,11+,13+,14+,15+,16-,17+,18+,19+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISLDYJVZWMMZFX-JKSNITKSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18669916 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:62690 name: 2-O-demethyl-beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose def: "A linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages." [] synonym: "beta-demethylanthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "beta-demethylanthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-demethyl-beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C23H41NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41NO14/c1-7-11(24-10(25)6-23(4,5)33)14(28)15(29)21(35-7)38-19-13(27)9(3)36-22(17(19)31)37-18-12(26)8(2)34-20(32)16(18)30/h7-9,11-22,26-33H,6H2,1-5H3,(H,24,25)/t7-,8+,9+,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKXYOFXMWPLXEH-WADLEYJSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20024115 "PubMed citation" is_a: CHEBI:59266 [Term] id: CHEBI:63853 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp def: "An amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-GlcNAc(S)-Gal" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "C20H35NO19S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO19S/c1-5(24)21-9-12(27)16(39-20-14(29)13(28)10(25)6(2-22)37-20)8(4-35-41(32,33)34)38-19(9)40-17-11(26)7(3-23)36-18(31)15(17)30/h6-20,22-23,25-31H,2-4H2,1H3,(H,21,24)(H,32,33,34)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFAZNUKPHBTWMU-DYAHILLTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G08421 "KEGG GLYCAN" is_a: CHEBI:59266 [Term] id: CHEBI:63855 name: beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S def: "An amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway." [] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAc(S)-GlcA-GalNAc(S)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4S" RELATED [ChEBI:] synonym: "C22H36N2O23S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O23S2/c1-5(27)23-9-11(29)14(46-48(35,36)37)7(3-25)42-21(9)44-17-12(30)13(31)22(45-18(17)19(32)33)43-16-10(24-6(2)28)20(34)41-8(4-26)15(16)47-49(38,39)40/h7-18,20-22,25-26,29-31,34H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,32,33)(H,35,36,37)(H,38,39,40)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+,20?,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNNJKYOXMQZNJR-PBFSGDTDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G12336 "KEGG GLYCAN" is_a: CHEBI:59266 [Term] id: CHEBI:64025 name: beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc def: "An amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-D-glucosaminyl-(1->4)- beta-D-glucuronosyl moiety attached at position 3." [] synonym: "(GlcA)1 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O17/c1-5(27)23-9-13(31)11(29)7(3-25)38-21(9)40-17-14(32)15(33)22(41-18(17)19(34)35)39-16-10(24-6(2)28)20(36)37-8(4-26)12(16)30/h7-18,20-22,25-26,29-33,36H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20?,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFEUFAVYWMAMHL-DOITZICDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10786442 "Reaxys Registry Number" xref: KEGG GLYCAN:G00711 "KEGG GLYCAN" is_a: CHEBI:59266 [Term] id: CHEBI:22480 name: amino disaccharide def: "A disaccharide derivative that is a disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino-disaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 is_a: CHEBI:63353 [Term] id: CHEBI:25002 name: lactosamines is_a: CHEBI:22480 [Term] id: CHEBI:25001 name: lactosamine def: "A disaccharide that consists of D-glucosamine having a beta-D-galactosyl residue attached at position 4." [] synonym: "2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "LacN" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOVBXGDYENZJBJ-ONMPCKGSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13000-25-4 "CAS Registry Number" xref: HMDB:HMDB06591 "HMDB" is_a: CHEBI:25002 [Term] id: CHEBI:28348 name: alpha-D-galactosyl-N-acetyllactosamine alt_id: CHEBI:22380 alt_id: CHEBI:10238 is_a: CHEBI:25002 [Term] id: CHEBI:30996 name: lactosediamine def: "An amino disaccharide that has formula C12H24N2O9." [] synonym: "LacdiN" RELATED [JCBN:] synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUALREFPJJODHZ-WELRSGGNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22480 [Term] id: CHEBI:23101 name: N,N'-diacetylchitobioses def: "Any of the chitobioses acetylated on both amino nitrogens." [] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:50674 [Term] id: CHEBI:28681 name: N,N'-diacetylchitobiose alt_id: CHEBI:3597 alt_id: CHEBI:701011 def: "The N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Chitobiose" RELATED [KEGG COMPOUND:] synonym: "C16H28N2O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-CBTAGEKQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1443239 "Beilstein Registry Number" xref: ChEMBL:751820 "ChEMBL COMPOUND" xref: KEGG GLYCAN:G10336 "KEGG GLYCAN" xref: KEGG COMPOUND:C01674 "KEGG COMPOUND" xref: KEGG COMPOUND:35061-50-8 "CAS Registry Number" xref: ChEMBL:20056550 "PubMed citation" is_a: CHEBI:23101 relationship: has_functional_parent CHEBI:50675 [Term] id: CHEBI:50670 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine alt_id: CHEBI:50669 alt_id: CHEBI:41365 def: "An N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre." [] synonym: "N,N'-diacetylchitobiose" RELATED [JCBN:] synonym: "beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "betaGlcNAc(1->4)betaGlcNAc" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine" EXACT [UniProt:] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "DI(N-ACETYL-D-GLUCOSAMINE)" RELATED [PDBeChem:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-KSKNGZLJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18083153 "PubMed citation" xref: CiteXplore:19059777 "PubMed citation" xref: CiteXplore:20045674 "PubMed citation" xref: Reaxys:1443242 "Reaxys Registry Number" xref: ChEMBL:595912 "ChEMBL COMPOUND" xref: Beilstein:1443242 "Beilstein Registry Number" xref: Patent:US7060790 "Patent" xref: CiteXplore:12617608 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: PDBeChem:CBS "PDBeChem" relationship: has_functional_parent CHEBI:50677 is_a: CHEBI:28681 [Term] id: CHEBI:50672 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-JSCVLIECSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1443243 "Beilstein Registry Number" is_a: CHEBI:28681 relationship: has_functional_parent CHEBI:50676 [Term] id: CHEBI:50668 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." [] synonym: "N,N'-diacetylchitobiose" RELATED [ChemIDplus:] synonym: "di-N-acetylchitobiose" RELATED [ChemIDplus:] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(N-acetyl)chitobiose" RELATED [ChemIDplus:] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose" RELATED [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAKLUDUPBLGD-VLWZLFBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:61689 "Beilstein Registry Number" xref: ChemIDplus:35061-50-8 "CAS Registry Number" is_a: CHEBI:23101 relationship: has_functional_parent CHEBI:50678 [Term] id: CHEBI:50674 name: chitobioses def: "A family of compounds derived from chitin and based on the structure of D-glucosaminyl-(1->4)-D-glucosamine." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucosyl)-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:22480 [Term] id: CHEBI:50675 name: beta-D-glucosaminyl-(1->4)-D-glucosamine def: "A chitobiose that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-ZMYKSUFESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1654149 "Beilstein Registry Number" is_a: CHEBI:50674 [Term] id: CHEBI:50676 name: beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine def: "A beta-D-glucosaminyl-(1->4)-D-glucosamine that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-APUCNYFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7080013 "Beilstein Registry Number" is_a: CHEBI:50675 [Term] id: CHEBI:50677 name: beta-D-glucosaminyl-(1->4)-beta-D-glucosamine def: "A beta-D-glucosaminyl-(1->4)-D-glucosamine having beta-configuration at the reducing end anomeric centre." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "chitobiose" RELATED [JCBN:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-PMCTYKHCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5443421 "Beilstein Registry Number" is_a: CHEBI:50675 [Term] id: CHEBI:59922 name: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine def: "A chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-monoacetylchitobiose" RELATED [ChEBI:] synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-D-glucopyranose" RELATED [ChEBI:] synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXVPZDGOKHWNAM-UEVOBBHASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7889246 "Beilstein Registry Number" is_a: CHEBI:50674 relationship: is_conjugate_base_of CHEBI:59910 relationship: has_functional_parent CHEBI:50675 [Term] id: CHEBI:59927 name: N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine def: "The alpha-anomer of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXVPZDGOKHWNAM-SGZQVOMCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8519017 "Beilstein Registry Number" is_a: CHEBI:59922 [Term] id: CHEBI:59928 name: N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-glucosamine def: "The beta-anomer of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." [] synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXVPZDGOKHWNAM-CGKOVJDHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8519016 "Beilstein Registry Number" is_a: CHEBI:59922 [Term] id: CHEBI:50678 name: beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine def: "A chitobiose that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "chitobiose" RELATED [ChemIDplus:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUALREFPJJODHZ-JTCHKQLLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:577-76-4 "CAS Registry Number" xref: Beilstein:43620 "Beilstein Registry Number" is_a: CHEBI:50674 [Term] id: CHEBI:59954 name: beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine def: "A chitobiose consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position." [] synonym: "2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-GlcNp-(1->4)-beta-D-GlcNAcp" RELATED [JCBN:] synonym: "N-acetylchitobiose" RELATED [JCBN:] synonym: "2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVLSMEPJGATPGK-CGKOVJDHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7981219 "Beilstein Registry Number" is_a: CHEBI:50674 [Term] id: CHEBI:53485 name: N-acetyl-D-galactosaminyl-(1->4)-(N-acetyl-D-galactosaminyl)-(1->3)-N-acetyl-D-galactosaminitol def: "An amino disaccharide compound consisting of N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-galactosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "HPG-Beta2-N4a" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H43N3O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H43N3O16/c1-8(32)25-11(4-28)21(17(36)12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h11-24,28-31,35-39H,4-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23?,24?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKCFKZFWLHKQKE-PHRIDPEQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:59241 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52951 def: "An amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl)-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Vibrio Cholerae O1, serotype Ogawa disaccharide" RELATED [ChEBI:] synonym: "C21H38N2O13" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H38N2O13/c1-8-12(22-18(30)10(26)4-6-24)14(28)16(20(32)34-8)36-21-17(33-3)15(29)13(9(2)35-21)23-19(31)11(27)5-7-25/h8-17,20-21,24-29,32H,4-7H2,1-3H3,(H,22,30)(H,23,31)/t8-,9-,10+,11+,12-,13-,14+,15+,16+,17+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTERFMFUOAGHJK-YCYMAIQNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10880560 "PubMed citation" xref: CiteXplore:8839176 "PubMed citation" xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:59272 name: 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp def: "An amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose." [] synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-3-O-{4,6-dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannopyranosyl}-L-galactopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-2-O-Me-3-C-Me-4-(2'-methoxypropionamido)-L-manno-hexp-(1->3)-Fuc" RELATED [ChEBI:] synonym: "C18H33NO10" RELATED FORMULA [ChEBI:] synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8-,9?,10+,11-,12+,13-,14-,16?,17?,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXRMULXJDGUOQT-JKNYYXRYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:2181 [Term] id: CHEBI:59278 name: 2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-N-acetyl-D-quinovosamine def: "A disaccharide formed by an alpha1->3 glycosidic linkage between N-acetyl-L-galactosaminuronic acid and N-acetylquinovosamine." [] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "L-GalNAcA(alpha1-3)D-QuiNAc" RELATED [JCBN:] synonym: "(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-GalNAcA-(1->3)-D-QuiNAc" RELATED [JCBN:] synonym: "C16H26N2O11" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7+,8-,9-,10+,11+,12-,13-,15?,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYZHKJQHXUZGSK-PTCRCJAKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1698155 "PubMed citation" is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:59277 [Term] id: CHEBI:59298 name: alpha-4-(3-deoxy-L-glycero-tetronoyl)amino-4,6-dideoxy-D-mannose-(1->2)-alpha-4-(3-deoxy-L-glycero-tetronoyl)-amino-4,6-dideoxy-D-mannose def: "An amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage." [] synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36N2O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36N2O13/c1-7-12(22-18(31)10(26)4-6-24)14(28)16(19(32)33-7)35-20-15(29)13(27)11(8(2)34-20)21-17(30)9(25)3-5-23/h7-16,19-20,23-29,32H,3-6H2,1-2H3,(H,21,30)(H,22,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRDWEEJXPNQGSD-NYCXTSAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15213154 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:59327 name: 4,6-dideoxy-4-(2-methoxypropionamido)-3-C,2-O-dimethyl-L-mannopyranosyl-(1->3)-L-fucopyranose def: "A disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose." [] synonym: "N-(2-methoxypropionyl)kansosaminyl-(1->3)-L-fucopyranose" RELATED [ChEBI:] synonym: "6-deoxy-3-O-[4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl]-D-galactopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "KanNAcyl(1->3)-L-Fucp" RELATED [ChEBI:] synonym: "C18H33NO10" RELATED FORMULA [ChEBI:] synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8+,9?,10+,11-,12+,13+,14+,16?,17?,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXRMULXJDGUOQT-OTBWFBDLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2411286 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:59393 name: alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp def: "An amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position." [] synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Salmonella outer core terminal disaccharide" RELATED [ChEBI:] synonym: "alpha-D-GlcNAc-(1->2)-alpha-D-Glc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGSIOYQZUFTKHO-KGVZYZAISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8364777 "Beilstein Registry Number" xref: CiteXplore:2432013 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63361 [Term] id: CHEBI:59355 name: alpha-L-Rha-(1->3)-beta-D-GlcNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having an alpha-L-rhamnosyl residue attached at the 3-position." [] synonym: "alpha-L-Rha-(1->3)-beta-D-GlcNAc" EXACT [ChEBI:] synonym: "alpha-L-Rhap-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glycopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXVLTYUDHJDAL-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15979596 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:59357 name: beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc def: "having an N-acetyl-alpha-galactosaminyl resiude attached at the 3-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria." [] synonym: "beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-alpha-D-2-acetamido-2-deoxy-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-IZXYEPCWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16736109 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:22480 [Term] id: CHEBI:59500 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap def: "An amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBQZBZNKLLIOSH-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1423345 "PubMed citation" xref: Beilstein:1439882 "Beilstein Registry Number" is_a: CHEBI:22480 is_a: CHEBI:63364 [Term] id: CHEBI:43953 name: methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp def: "An amido disaccharide corresponding to the (2R)-2,4-dihydroxybutanoyl diastereomer of the fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man" RELATED [ChEBI:] synonym: "methyl 4,6-dideoxy-2-O-{4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl}-4-[(2R)-2,4-dihydroxybutamido]-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H40N2O13" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSIAYRYJKYLITD-QEBDVYLGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10880560 "PubMed citation" xref: PDB:1F4Y "PDB" is_a: CHEBI:22480 relationship: has_role CHEBI:53000 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:59571 name: alpha-9-Ac-NeuNAc-(2->6)-GalNAc def: "An amino disaccharide epitope consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage" [] synonym: "9-OAcSA-alpha-(2->6)-GalpNAc" RELATED [ChEBI:] synonym: "9-OAcSA-alpha-(2->6)-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-6-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-D-galactopyranose" RELATED [ChEBI:] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-9-Ac-NeuNAc-(2->6)-GalpNAc" RELATED [ChEBI:] synonym: "C21H34N2O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXTQOPXTCNTBGM-LNOVCIHQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15380274 "PubMed citation" is_a: CHEBI:22480 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60241 name: beta-D-Gal-(1->3)-alpha-D-GalNAc-OBn def: "An amino disaccharide consisting of benzyl 2-acetamido-2-deoxy-D-galactoside having a beta-D-galactosyl residue attached at the 3-position." [] synonym: "beta-D-Galp-(1->3)-alpha-D-GalpNAc-OBn" RELATED [ChEBI:] synonym: "benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:] synonym: "benzyl beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H31NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYDRTQFLXCNCAG-YOADDMFFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:1276665 "Beilstein Registry Number" is_a: CHEBI:22480 [Term] id: CHEBI:60246 name: alpha-D-GalNAc-(1->3)-D-Gal def: "A glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position." [] synonym: "GalNAcalpha1->3Gal" RELATED [ChEBI:] synonym: "Adi saccharide" RELATED [ChEBI:] synonym: "Adi saccharide component" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-(1->3)-D-Galp" RELATED [ChEBI:] synonym: "Adi" RELATED [ChEBI:] synonym: "GalNAc-alpha1,3-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWNIYCPCRHGAE-DFZOHVKFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1356094 "Reaxys Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:1356094 "Beilstein Registry Number" xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:62335 name: alpha-D-GalpNAc-(1->3)-beta-D-Galp def: "A alpha-D-GalNAc-(1->3)-D-Gal having beta-configuration at the reducing end anomeric centre." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGalNAc(1->3)betaGal" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWNIYCPCRHGAE-HRPFRAFISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" xref: Reaxys:5635327 "Reaxys Registry Number" is_a: CHEBI:60246 [Term] id: CHEBI:60298 name: beta-D-GalNAc-(1->3)-D-Gal def: "A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position." [] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-N-acetylgalactosaminyl-(1->3)-D-galactose" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->3)-D-Galp" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWNIYCPCRHGAE-AOSOVIHDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:64141 name: beta-D-GalNAc-(1->3)-beta-D-Gal def: "beta-D-GalNAc-(1->3)-D-Gal with beta configuration at the anomeric carbon of the Gal residue." [] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWNIYCPCRHGAE-UPAYNIPCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1720505 "PubMed citation" is_a: CHEBI:60298 [Term] id: CHEBI:60299 name: beta-D-GalNAc-(1->4)-D-Gal def: "A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position." [] synonym: "beta-D-GalpNAc-(1->4)-D-Galp" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-N-acetylgalactosaminyl-(1->4)-D-galactose" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRHGSSXSNNHAAL-KMJSDMRTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:60300 name: alpha-D-GalpNAc-(1->3)-D-GalpNAc def: "An amino disaccharide consisting of two N-acetyl-D-galactosamine units joined via an alpha-(1->3)-linkage." [] synonym: "GalNAcalpha1->3GalNAc" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "(GalNAc)2" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-D-N-acetylgalactosamine" RELATED [ChEBI:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJGXDMQHNYEUHI-GGIAXZSGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1443238 "Reaxys Registry Number" xref: KEGG GLYCAN:G01033 "KEGG GLYCAN" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:17991151 "PubMed citation" xref: Beilstein:1443238 "Beilstein Registry Number" xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:42528 name: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc def: "An alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre." [] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "Forssman disaccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "FORSMANN ANTIGEN" RELATED [PDBeChem:] synonym: "2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-2-deoxy-beta-D-galactopyranose" RELATED [PDBeChem:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alphaGalNAc(1->3)betaGalNAc" RELATED [ChEBI:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJGXDMQHNYEUHI-LRFIHEIOSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FSM "PDBeChem" xref: CiteXplore:9846499 "PubMed citation" xref: CiteXplore:7819593 "PubMed citation" xref: CiteXplore:2856907 "PubMed citation" xref: CiteXplore:17652409 "PubMed citation" xref: CiteXplore:7696844 "PubMed citation" xref: CiteXplore:8125993 "PubMed citation" xref: CiteXplore:6704310 "PubMed citation" xref: CiteXplore:3257757 "PubMed citation" xref: CiteXplore:17431391 "PubMed citation" xref: CiteXplore:7696847 "PubMed citation" xref: Reaxys:7800092 "Reaxys Registry Number" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:60300 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60569 name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc def: "An amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage." [] synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "Kdo-4P-GlcNAc" RELATED [ChEBI:] synonym: "C16H28NO16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28NO16P/c1-5(19)17-9-12(23)10(21)8(31-14(9)24)4-30-16(15(25)26)2-7(33-34(27,28)29)11(22)13(32-16)6(20)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJVNOGZMYBTEOQ-BLBQGMMYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60570 name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc def: "An amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage." [] synonym: "Kdo-5P-GlcNAc" RELATED [ChEBI:] synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C16H28NO16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28NO16P/c1-5(19)17-9-11(23)10(22)8(31-14(9)24)4-30-16(15(25)26)2-6(20)13(33-34(27,28)29)12(32-16)7(21)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUMFXQBNKSZHL-BLBQGMMYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60571 name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll def: "An amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre." [] synonym: "alpha-Kdo-4P-GlcNac-All" RELATED [ChEBI:] synonym: "allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C19H32NO16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)15(26)13(24)11(34-17)7-33-19(18(27)28)5-10(36-37(29,30)31)14(25)16(35-19)9(23)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFSTGOYZOMKLM-IEARWBBGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60572 name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll def: "An amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre." [] synonym: "allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32NO16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)14(26)13(25)11(34-17)7-33-19(18(27)28)5-9(23)16(36-37(29,30)31)15(35-19)10(24)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYDGJORVWWNELG-IEARWBBGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60930 name: alpha-D-Galp-(1->4)-D-GalpNAc def: "An amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 4-position" [] synonym: "NOR-di" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-D-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "Gal-alpha1-4-GalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha-(1->4)-GalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-N-acetyl-D-galactose" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12+,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-BJDLXMOXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:12626386 "PubMed citation" xref: Reaxys:9298714 "Reaxys Registry Number" xref: CiteXplore:12350319 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60931 name: alpha-D-Galp-(1->3)-D-GalpNAc def: "An amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position" [] synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-N-acetylglucosamine" RELATED [ChEBI:] synonym: "Gal-alpha1,3-GalNAc" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1" RELATED [KEGG GLYCAN:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-HJZACBRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17991151 "PubMed citation" xref: KEGG GLYCAN:G03578 "KEGG GLYCAN" xref: CiteXplore:17006649 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:60944 name: alpha-D-Galp-(1->3)-alpha-D-GalpNAc def: "An alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration." [] synonym: "Gal-alpha1,3-GalNAc-alpha" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-3-GalNAcalpha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-Gal-(1->3)-alpha-GalNAc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-ZUQMCDMZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: Reaxys:7799001 "Reaxys Registry Number" is_a: CHEBI:60931 [Term] id: CHEBI:64528 name: alpha-D-Galp-(1->3)-beta-D-GalpNAc def: "An alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has beta-configuration." [] synonym: "alpha-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "Galalpha1-3-GalNAcbeta" RELATED [ChEBI:] synonym: "alpha-Gal-(1->3)-beta-GalNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha1,3-GalNAc-beta" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-MDCRHDATSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:60931 [Term] id: CHEBI:60945 name: alpha-D-GalpNAc-(1->4)-D-GlcpNAc def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosminyl resiude attached at the 4-position." [] synonym: "GalNAc-alpha1,4GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "(GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->4)-D-N-acetylglucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-BHKGJTDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G03576 "KEGG GLYCAN" xref: CiteXplore:17991151 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:64529 name: alpha-D-GalpNAc-(1->4)-beta-D-GlcpNAc def: "An alpha-D-GalpNAc-(1->4)-D-GlcpNAc in which the reducing end anomeric centre has beta-configuration." [] synonym: "alpha-D-GalNAc-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "GalNAcalpha1-4GlcNAcbeta" RELATED [ChEBI:] synonym: "alpha-D-N-acetylgalactosaminyl-(1->4)-beta-D-N-acetylglucosamine" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-DIVHEFPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:60945 [Term] id: CHEBI:61025 name: beta-D-GlcpA-(1->3)-beta-D-GalpNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-glucuronosyl residue attached at the 3-position." [] synonym: "beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-GlcA-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NO12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJORHONFMDUUHP-YHCGEDBISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12695908 "PubMed citation" xref: Reaxys:1693896 "Reaxys Registry Number" xref: CiteXplore:19575349 "PubMed citation" xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:61029 name: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position." [] synonym: "beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:] synonym: "beta-D-GlcA-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NO12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJORHONFMDUUHP-VOGNPWKQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6182692 "PubMed citation" xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:61190 name: beta-D-GalpNAc-(1->4)-D-GlcpNAc def: "An amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage." [] synonym: "beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-D-2-acetamido-2-deoxy-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAcbeta1-4GlcNAc" RELATED [ChEBI:] synonym: "beta-D-GaNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-CAQKAZPESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12681926 "PubMed citation" xref: CiteXplore:11254599 "PubMed citation" xref: Reaxys:9450003 "Reaxys Registry Number" is_a: CHEBI:22480 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61210 name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2SiMe3 def: "An amino disaccharide consisting of 2-(trimethylsilyl)ethyl N-acetyl-beta-D-galactosaminide having a beta-D-tyvelosyl residue attached at the 3-position." [] synonym: "2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "2-(trimethylsilyl)ethyl beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminide" RELATED [ChEBI:] synonym: "2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2TMS" RELATED [ChEBI:] synonym: "beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2TMS" RELATED [ChEBI:] synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2SiMe3" RELATED [ChEBI:] synonym: "2-(trimethylsilyl)ethyl beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "2-(trimethylsilyl)ethyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H37NO9Si" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H37NO9Si/c1-10-12(23)8-13(24)18(27-10)29-17-15(20-11(2)22)19(26-6-7-30(3,4)5)28-14(9-21)16(17)25/h10,12-19,21,23-25H,6-9H2,1-5H3,(H,20,22)/t10-,12+,13+,14-,15-,16+,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDSPSKBPKSWSH-GZDWCXAZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9008846 "PubMed citation" xref: CiteXplore:9147047 "PubMed citation" xref: Reaxys:7752763 "Reaxys Registry Number" is_a: CHEBI:22480 [Term] id: CHEBI:61212 name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position." [] synonym: "beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO9/c1-5-7(18)3-8(19)14(22-5)24-12-10(15-6(2)17)13(21)23-9(4-16)11(12)20/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7+,8+,9-,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBRGQMNBXXWJOL-QYWAKALCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9147047 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:61580 name: beta-D-GlcNAc-(1->6)-D-GalNAc def: "An amino disaccharide consisting of N-acetyl-D-galactosamine having a N-acetyl-beta-D-glucosaminyl residue attached at the 6-position." [] synonym: "beta-D-GlcpNAc-(1->6)-D-GalpNAc" RELATED [ChEBI:] synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranose" RELATED [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "(GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNYQSCCJIAFAQX-CHCYTSQNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02165 "KEGG GLYCAN" xref: Reaxys:7575324 "Reaxys Registry Number" is_a: CHEBI:22480 [Term] id: CHEBI:61596 name: alpha-Neu5Ac-(2->3)-D-Gal def: "An amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position" [] synonym: "alpha-Neup5Ac-(2->3)-D-Galp" RELATED [ChEBI:] synonym: "(Gal)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "NeuAcalpha2-3Gal" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-D-galactose" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-N-acetylneuraminyl-(2->3)-D-galactose" RELATED [ChEBI:] synonym: "C17H29NO14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHDMBQTTHCDCR-NBNYBFPBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16707165 "PubMed citation" xref: CiteXplore:11294842 "PubMed citation" xref: CiteXplore:6208947 "PubMed citation" xref: KEGG GLYCAN:G00405 "KEGG GLYCAN" xref: Reaxys:10403002 "Reaxys Registry Number" is_a: CHEBI:22480 relationship: has_role CHEBI:53000 [Term] id: CHEBI:63155 name: alpha-Neu5Ac-(2->3)-beta-D-Gal def: "An amino disaccharide consisting of beta-D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position" [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2-3Galbeta" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp" RELATED [ChEBI:] synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-N-acetylneuraminyl-(2->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alphaNeuAc2-3betaGal" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "C17H29NO14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHDMBQTTHCDCR-AQQDFGJOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9203341 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:4611129 "Reaxys Registry Number" is_a: CHEBI:61596 [Term] id: CHEBI:61741 name: beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "An amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-8(18)11(21)12(13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBSFYYMNAQRGMM-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22480 is_a: CHEBI:63364 [Term] id: CHEBI:61807 name: beta-D-GlcpNAc-(1->2)-beta-D-Glcp def: "An amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->2)-beta-D-Glc" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-glucose" RELATED [ChEBI:] synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGSIOYQZUFTKHO-HTOUAXGPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18665848 "PubMed citation" xref: Reaxys:8364778 "Reaxys Registry Number" is_a: CHEBI:22480 is_a: CHEBI:63361 [Term] id: CHEBI:61836 name: alpha-D-Gal-(1->4)-beta-D-GlcNAc def: "An amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage." [] synonym: "2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "Gal-alpha1-4-GlcNAc-beta" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha-(1->4)-GlcNAc-beta" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-REYAXZTNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:22480 relationship: has_functional_parent CHEBI:28009 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:61803 name: Galp-alpha-(1->4)-GlcpNAc def: "An amino disaccharide formed of alpha-D-galactopyranose in (1->4)-linkage with 2-acetamido-2-deoxyglucopyranose." [] synonym: "Gal-alpha1,4-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxyglucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha-(1->4)-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-N-acetylglucosamine" RELATED [ChEBI:] synonym: "(Gal)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "Galalpha(1->4)GlcNAc" RELATED [ChEBI:] synonym: "Galpalpha(1->4)GlcpNAc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-RQUKUCDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: KEGG GLYCAN:G02589 "KEGG GLYCAN" is_a: CHEBI:22480 [Term] id: CHEBI:62066 name: beta-D-GlcpNAc-(1->4)-alpha-D-Rhap def: "An amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position." [] synonym: "4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->4)-alpha-D-Rha" RELATED [ChEBI:] synonym: "4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-alpha-D-rhamnopyranose" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1-4)-alpha-D-Rha" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-12(10(20)11(21)13(22)23-4)25-14-7(15-5(2)17)9(19)8(18)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAXKQQFZVKGBOL-BJSAYXELSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62078 name: alpha-Neu5Ac-(2->8)-Neu5Ac def: "An amino disaccharide consisting of two N-acetylneuraminic acid residues joined by an (alpha-2->8)-linkage." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAc(alpha2->8)NeuAc" RELATED [ChEBI:] synonym: "(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "NeuAc(alpha2-8)NeuAc" RELATED [ChEBI:] synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21?,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWXBZLHHWJUOSV-LSLZQTMLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15289269 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62097 name: alpha-NeupAc-(2->8)-alpha-NeupAc def: "An amino disaccharide consisting of two alpha-N-acetylneuraminyl units joined by a (2->8)-linkage." [] synonym: "alpha-NeupNAc-(2->8)-alpha-NeupNAc" RELATED [ChEBI:] synonym: "DS" RELATED [ChEBI:] synonym: "alpha-NeuAc-(2->8)-alpha-NeuAc" RELATED [ChEBI:] synonym: "NeuAc(alpha2->8)NeuAc" RELATED [ChEBI:] synonym: "(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "NeuAc(alpha2-8)NeuAc" RELATED [ChEBI:] synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWXBZLHHWJUOSV-VCVJBUKQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8963482 "Reaxys Registry Number" xref: CiteXplore:14960498 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62181 name: alpha-L-Fucp-(1->3)-D-GlcpNAc def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position." [] synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "(GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXVLTYUDHJDAL-SFHUXEFOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00945 "KEGG GLYCAN" xref: CiteXplore:9720243 "PubMed citation" xref: CiteXplore:1591768 "PubMed citation" xref: Reaxys:1691426 "Reaxys Registry Number" xref: CiteXplore:10601665 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62182 name: beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranose def: "An amino disaccharide consisting of alpha-L-rhamnopyranose having a beta-anthropyranosyl residue attached at the 3-position." [] synonym: "6-deoxy-3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "beta-anthrosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "C18H33NO10" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H33NO10/c1-7-10(19-9(20)6-18(3,4)25)12(22)15(26-5)17(28-7)29-14-11(21)8(2)27-16(24)13(14)23/h7-8,10-17,21-25H,6H2,1-5H3,(H,19,20)/t7-,8+,10-,11+,12+,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTOGXBLOEOCXMJ-UDKDZGLKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19226390 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62275 name: N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetyl-D-galactosamine def: "An amino disaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety." [] synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Gc-(2->6)-GalNAc" RELATED [JCBN:] synonym: "2-acetamido-2-deoxy-6-O-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32N2O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17?,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKLJMSMMTKMQHU-DWNYKBTESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18669916 "PubMed citation" is_a: CHEBI:22480 [Term] id: CHEBI:62348 name: alpha-D-GalpNAc-(1->2)-beta-D-Galp def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGalNAc(1->2)betaGal" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-galactose" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-GalNAc-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGSIOYQZUFTKHO-DVOZRKJFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:62349 name: alpha-D-GalpNAc-(1->4)-beta-D-Galp def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "alphaGalNAc(1->4)betaGal" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRHGSSXSNNHAAL-XFNHJMADSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:62351 name: beta-D-GalpNAc-(1->2)-beta-D-Galp def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position." [] synonym: "beta-D-GalNAc-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "betaGalNAc(1->2)betaGal" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->2)-beta-D-galactose" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGSIOYQZUFTKHO-MPKIPPTDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:22480 is_a: CHEBI:63360 [Term] id: CHEBI:62511 name: alpha-Neu5Ac-(2->6)-D-Gal def: "An amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 6-position" [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "NeuAcalpha2-6Gal" RELATED [ChEBI:] synonym: "alpha-Neup5Ac-(2->6)-D-Galp" RELATED [ChEBI:] synonym: "alpha-D-N-acetylneuraminyl-(2->6)-D-galactose" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-D-galactose" RELATED [ChEBI:] synonym: "6-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "C17H29NO14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15?,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWJUGLBUMFWRAR-TXFPQSCTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6208947 "PubMed citation" xref: Reaxys:1695303 "Reaxys Registry Number" is_a: CHEBI:22480 [Term] id: CHEBI:64024 name: beta-D-GlcpA-(1->3)-D-GlcpNAc def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position." [] synonym: "(GlcA)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "EINECS 307-780-4" RELATED [ChemIDplus:] synonym: "beta-D-GlcA-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "C14H23NO12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJORHONFMDUUHP-ASXIHULMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10008 "KEGG GLYCAN" xref: ChemIDplus:97747-46-1 "CAS Registry Number" is_a: CHEBI:22480 [Term] id: CHEBI:59268 name: amino pentasaccharide def: "A pentasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino pentasaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 is_a: CHEBI:63566 [Term] id: CHEBI:59267 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52983 def: "An amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man" RELATED [ChEBI:] synonym: "Vibrio Cholerae O1, serotype Ogawa pentasaccharide" RELATED [ChEBI:] synonym: "C51H89N5O31" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C51H89N5O31/c1-17-27(52-42(72)22(62)7-12-57)32(67)37(47(77)79-17)84-49-39(34(69)29(19(3)81-49)54-44(74)24(64)9-14-59)86-51-41(36(71)31(21(5)83-51)56-46(76)26(66)11-16-61)87-50-40(35(70)30(20(4)82-50)55-45(75)25(65)10-15-60)85-48-38(78-6)33(68)28(18(2)80-48)53-43(73)23(63)8-13-58/h17-41,47-51,57-71,77H,7-16H2,1-6H3,(H,52,72)(H,53,73)(H,54,74)(H,55,75)(H,56,76)/t17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,47+,48-,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWPJZZSFXPRIME-JRGFUMMTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:59268 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:59308 name: beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap def: "A branched pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue." [] synonym: "alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-alpha-L-rhamnpyranoose" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C32H55NO22" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO22/c1-7-14(36)20(42)22(44)30(48-7)54-26-21(43)15(37)8(2)50-32(26)52-24-16(38)10(4)49-31(23(24)45)55-27-25(17(39)9(3)47-28(27)46)53-29-13(33-11(5)35)19(41)18(40)12(6-34)51-29/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZTJANCLYUQLPP-PWKVCJBYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16177309 "PubMed citation" xref: CiteXplore:15186860 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59313 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C32H55NO22" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO22/c1-7-15(37)20(42)26(28(46)47-7)54-29-13(33-11(5)35)24(18(40)12(6-34)51-29)52-31-23(45)25(17(39)10(4)49-31)53-32-27(21(43)16(38)9(3)50-32)55-30-22(44)19(41)14(36)8(2)48-30/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRKLCPYSIHRAV-PWKVCJBYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12427018 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59384 name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "An amino pentasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." [] synonym: "B(E)CDA" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO23/c1-7-15(38)20(43)27(28(47)48-7)56-29-13(33-10(4)36)25(17(40)12(6-35)51-29)54-32-23(46)26(55-30-21(44)18(41)14(37)8(2)49-30)24(9(3)50-32)53-31-22(45)19(42)16(39)11(5-34)52-31/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCPQNVAYNPZLHX-PNYKSLIESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59369 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "The core polysaccharide sequence for the O-antigen of the Gram-negative bacterium Shigella flexneri." [] synonym: "AB(E)CD" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO23/c1-7-14(37)18(41)21(44)29(48-7)56-27-20(43)15(38)8(2)49-32(27)55-26-23(46)31(54-25-13(33-10(4)36)28(47)51-12(6-35)17(25)40)50-9(3)24(26)53-30-22(45)19(42)16(39)11(5-34)52-30/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXNPSRDNMSLDMC-QDVAPQJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59048 name: alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol def: "An allergenic pentasaccharitol which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Gp-1beta-b6" RELATED [ChEBI:] synonym: "GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol" RELATED [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-1->2-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-GalNAc-ol" RELATED [ChEBI:] synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBWVKIQIIRVDFC-YDJKHBCDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2229011 "PubMed citation" relationship: has_role CHEBI:50904 is_a: CHEBI:59268 [Term] id: CHEBI:59218 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "The carbohydrate portion of ganglioside GD2." [] synonym: "GD2 carbohydrate moiety" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C42H69N3O32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBILBYXKBDIUHD-GYJSMNATSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9317004 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59322 name: beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A branched pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO23/c1-7-14(37)21(44)26(55-29-13(33-10(4)36)19(42)17(40)11(5-34)51-29)31(49-7)56-27-25(54-30-22(45)20(43)18(41)12(6-35)52-30)16(39)9(3)50-32(27)53-24-15(38)8(2)48-28(47)23(24)46/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVQIRVOJYMVJNS-NHLPNOMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16251186 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:53458 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man(1->3)-[alpha-D-Man(1->6)]-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose-(1-3)-[alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-mannose-(1->3)-[alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "MM" RELATED [ChEBI:] synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTOKCBJDEGPICW-MYRNNJPSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: Beilstein:7459252 "Beilstein Registry Number" xref: CiteXplore:12626421 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:53456 name: alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc def: "A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "00XF(3)" RELATED [ChEBI:] synonym: "C33H56N2O24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29?,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZUGNJJKBIRSES-AJJUYHLLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:53549 name: 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose def: "A pentasaccharide." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUKURNFHYQXCJG-GRMGLOBDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1398682 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59501 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched amino pentasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and two N-acetyl beta-D-glucosaminyl residues." [] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "GAS CWPS Pentasaccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N2O23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZYIWVCBVWJRY-UKEZEHJMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1423345 "PubMed citation" xref: CiteXplore:9122216 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59580 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown." [] synonym: "lacto-N-fucopentose II" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEOXGOPDODNWAZ-KZBIEJSGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10640784 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:59600 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "An amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "(GlcN)2 (Kdo)3 (P)2" RELATED [KEGG GLYCAN:] synonym: "C36H62N2O36P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTCPBFLNTJDSQN-QHJNOUJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14625588 "PubMed citation" xref: KEGG GLYCAN:G05924 "KEGG GLYCAN" is_a: CHEBI:59268 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60177 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc def: "A linear pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown." [] synonym: "(Gal)3 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "gailiapenta" RELATED [ChEBI:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-17(43)24(56-31-23(49)27(16(42)10(4-36)53-31)59-30-21(47)18(44)14(40)8(2-34)52-30)12(6-38)55-29(13)58-26-15(41)9(3-35)54-32(22(26)48)57-25-11(5-37)51-28(50)20(46)19(25)45/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28?,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVVRPVLKZHACNJ-YDYRXQQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:16442559 "PubMed citation" xref: KEGG GLYCAN:G12327 "KEGG GLYCAN" xref: CiteXplore:10096519 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:60380 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:] synonym: "C40H65N2O35P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H65N2O35P/c1-11(45)41-21-27(56)25(54)19(71-33(21)58)9-68-34-22(42-12(2)46)28(57)32(77-78(65,66)67)20(72-34)10-70-39(36(61)62)5-18(26(55)30(75-39)16(50)7-44)73-40(37(63)64)4-14(48)24(53)31(76-40)17(51)8-69-38(35(59)60)3-13(47)23(52)29(74-38)15(49)6-43/h13-34,43-44,47-58H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXNWSVWYSNMUGI-HDORSMDSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60483 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64N2O32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H64N2O32/c1-11(45)41-21-28(57)25(54)19(69-33(21)59)9-66-34-22(42-12(2)46)29(58)26(55)20(70-34)10-68-39(36(62)63)5-18(27(56)31(73-39)16(50)7-44)71-40(37(64)65)4-14(48)24(53)32(74-40)17(51)8-67-38(35(60)61)3-13(47)23(52)30(72-38)15(49)6-43/h13-34,43-44,47-59H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,60,61)(H,62,63)(H,64,65)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXUZVRHYONTMK-HDORSMDSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9376684 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61173 name: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp def: "A branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position." [] synonym: "alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucalpha1-3GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:] synonym: "C34H58N2O24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)21(46)23(48)33(52-8)58-27-15(35-10(3)40)31(55-13(6-38)19(27)44)57-26-14(7-39)56-32(60-29-20(45)12(5-37)54-30(51)25(29)50)16(36-11(4)41)28(26)59-34-24(49)22(47)18(43)9(2)53-34/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPMLODWGVOZOMK-WMRPDQJRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14990315 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62092 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown." [] synonym: "Gal-alpha(1,3)Gal-beta(1,4)GlcNAc-beta(1,3)Gal-beta(1,4)Glc" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)25(57-32-24(49)27(16(41)9(3-35)54-32)59-30-22(47)18(43)14(39)8(2-34)53-30)11(5-37)55-29(13)51-6-12-15(40)19(44)23(48)31(56-12)58-26-10(4-36)52-28(50)21(46)20(26)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28?,29-,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPOHOIOXNANONG-NIOSIUQOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G12327 "KEGG GLYCAN" xref: CiteXplore:17724458 "PubMed citation" is_a: CHEBI:59268 [Term] id: CHEBI:62188 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp def: "An amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose." [] synonym: "(Gal)3 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30?,31-,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVQZPJCYAFFWHK-KIMKOAOQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6194884 "PubMed citation" xref: KEGG GLYCAN:G00382 "KEGG GLYCAN" is_a: CHEBI:59268 [Term] id: CHEBI:62950 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp def: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp in which the configuration of the D-galactosyl residue at the reducing end is beta." [] synonym: "I pentasaccharide" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVQZPJCYAFFWHK-RBWQKSDLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" is_a: CHEBI:62188 [Term] id: CHEBI:62019 name: [8)-alpha-Neu5Pr-(2->]5 def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5)." [] synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-NeuNPr-(2->8)]5" RELATED [ChEBI:] synonym: "(NeuPr)-5" RELATED [ChEBI:] synonym: "C60H97N5O41" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H97N5O41/c1-6-31(77)61-36-21(71)11-56(97,51(87)88)102-47(36)42(83)27(17-67)98-58(53(91)92)13-23(73)38(63-33(79)8-3)49(104-58)44(85)29(19-69)100-60(55(95)96)15-25(75)40(65-35(81)10-5)50(106-60)45(86)30(20-70)101-59(54(93)94)14-24(74)39(64-34(80)9-4)48(105-59)43(84)28(18-68)99-57(52(89)90)12-22(72)37(62-32(78)7-2)46(103-57)41(82)26(76)16-66/h21-30,36-50,66-76,82-86,97H,6-20H2,1-5H3,(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+,57+,58+,59+,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANGMGCAYESOJOY-NUFSHTTDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9166422 "PubMed citation" is_a: CHEBI:62297 is_a: CHEBI:59268 [Term] id: CHEBI:62311 name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose" RELATED [ChEBI:] synonym: "C32H55NO26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMYJLDHPCCTMK-ZTBPGHTDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18773292 "PubMed citation" is_a: CHEBI:59268 relationship: has_role CHEBI:59132 [Term] id: CHEBI:63846 name: beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp def: "An amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway." [] synonym: "6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "C34H58N2O35S3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O35S3/c1-8(39)35-15-21(45)27(14(7-62-74(57,58)59)66-31(15)70-28-18(42)10(3-37)63-30(50)24(28)48)69-34-25(49)29(19(43)11(4-38)64-34)71-32-16(36-9(2)40)20(44)26(13(67-32)6-61-73(54,55)56)68-33-23(47)22(46)17(41)12(65-33)5-60-72(51,52)53/h10-34,37-38,41-50H,3-7H2,1-2H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPSMOUOOQLUTHC-OVYIXGPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G13031 "KEGG GLYCAN" is_a: CHEBI:59268 [Term] id: CHEBI:63850 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp def: "An amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfino-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-GlcNAc(S)-Gal-GlcNAc(S)-Gal" RELATED [ChEBI:] synonym: "beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "C34H58N2O31S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H58N2O31S2/c1-8(40)35-15-20(45)26(13(6-57-68(52)53)62-31(15)66-28-18(43)11(4-38)59-30(51)24(28)49)65-34-25(50)29(19(44)12(5-39)61-34)67-32-16(36-9(2)41)21(46)27(14(63-32)7-58-69(54,55)56)64-33-23(48)22(47)17(42)10(3-37)60-33/h10-34,37-39,42-51H,3-7H2,1-2H3,(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMEDGGLTJHWJBH-OVYIXGPZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G13032 "KEGG GLYCAN" is_a: CHEBI:59268 [Term] id: CHEBI:63868 name: beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp def: "An amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway." [] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAc(4-S)-GlcA-Gal-Gal-Xyl" RELATED [ChEBI:] synonym: "beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H51NO29S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H51NO29S/c1-6(36)32-11-15(40)21(61-62(49,50)51)9(4-35)55-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-14(39)8(3-34)54-31(20(23)45)58-22-13(38)7(2-33)53-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNBOJJOEYJISSS-JSLCZPDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59268 [Term] id: CHEBI:59412 name: amino tetrasaccharide def: "A tetrasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino tetrasaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 is_a: CHEBI:63567 [Term] id: CHEBI:59216 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc def: "A tetrasaccharide consisting of D-galactose-, D-N-acetylgalactosamine-, D-galactose- and D-glucose residues in a linear sequence." [] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GA1 carbohydrate moiety" RELATED [ChEBI:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCXIEPLIUZXCMD-KKFLNDMKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11854201 "PubMed citation" xref: Beilstein:5721191 "Beilstein Registry Number" is_a: CHEBI:59412 [Term] id: CHEBI:59210 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc def: "A linear tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages." [] synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "disialyllactose" RELATED [ChEBI:] synonym: "GD3 carbohydrate moiety" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C34H56N2O27" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IESOVNOGVZBLMG-BUZVEHKISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21683945 "PubMed citation" xref: CiteXplore:12183547 "PubMed citation" xref: Reaxys:5236295 "Reaxys Registry Number" xref: CiteXplore:14960498 "PubMed citation" xref: Beilstein:5326295 "Beilstein Registry Number" is_a: CHEBI:59412 [Term] id: CHEBI:59324 name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end." [] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO18/c1-6-13(31)17(35)21(23(38)39-6)44-26-22(18(36)14(32)8(3)41-26)45-24-11(27-9(4)29)20(15(33)10(5-28)42-24)43-25-19(37)16(34)12(30)7(2)40-25/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVMKRQZFPOKFFY-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:59303 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc def: "A tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H51NO27" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXXZRGFHXXHASW-HAACUUTCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:59412 [Term] id: CHEBI:59382 name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "A branched tetrasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "B(E)CD" RELATED [ChEBI:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)46-22-19(38)26(45-21-11(27-8(3)30)23(39)42-10(5-29)14(21)33)41-7(2)20(22)44-25-18(37)16(35)13(32)9(4-28)43-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUQJMDNZQAFCGI-WKWJULSXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:59132 [Term] id: CHEBI:59220 name: beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "GM2 carbohydrate moiety" RELATED [ChEBI:] synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWLQYBRROKYXCE-XMPJNEMZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:59047 name: methyl 8-\{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy\}octanoate def: "The 8-(methoxycarbonyl)-1-octyl derivative of the Lewis Y polysaccharide." [] synonym: "methyl 8-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nonoate methyl ester Lewis Y" RELATED [ChEBI:] synonym: "nLe(y)" RELATED [ChEBI:] synonym: "C36H63NO21" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYEHUDFSLYCYMM-VQIHNLMTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7664109 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:53494 name: D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol def: "A branched tetrasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "HPG-Beta2-N5a" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-L-fucosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)65-32-20(10-47)63-37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)23(42-15(5)51)33(32)66-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35?,36?,37?,38?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTORCXNYVSITPJ-HVJCJEIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:59498 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." [] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO18/c1-6-12(30)17(35)18(36)25(40-6)45-22-21(44-24-11(27-9(4)29)16(34)15(33)10(5-28)42-24)14(32)8(3)41-26(22)43-20-13(31)7(2)39-23(38)19(20)37/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKUYLOCFSIOAFQ-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59412 [Term] id: CHEBI:59861 name: beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep def: "A tetrasaccharide epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position." [] synonym: "beta-Gal-(1->4)-alpha-Glc-(1->3)-[alpha-GlcNAc-(1->2)]-alpha-Hep" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-alpha-L-Hepp" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H47NO22" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H47NO22/c1-6(33)28-11-14(37)12(35)8(3-30)44-25(11)50-23-22(19(42)20(7(34)2-29)47-24(23)43)49-27-18(41)16(39)21(10(5-32)46-27)48-26-17(40)15(38)13(36)9(4-31)45-26/h7-27,29-32,34-43H,2-5H2,1H3,(H,28,33)/t7-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMCUNCYYLYBNSE-GKSOKUMCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10593954 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60220 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,3-Glc" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-D-Glcp" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-D-glucose" RELATED [ChEBI:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-20(46-25-17(38)16(37)12(33)7(2-28)44-25)13(34)9(4-30)43-24(11)47-22-15(36)10(5-31)45-26(19(22)40)48-21-14(35)8(3-29)42-23(41)18(21)39/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHWNMDVNDOCCPW-UPENWAIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:60316 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc def: "A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS)." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-GlcNAc" RELATED [ChEBI:] synonym: "C32H51NO27" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXBBLGDMKRUAFL-GGDSRLJSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:62640 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc def: "A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS)." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-beta-GlcNAc" RELATED [ChEBI:] synonym: "C32H51NO27" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXBBLGDMKRUAFL-HAACUUTCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" xref: CiteXplore:21405106 "PubMed citation" is_a: CHEBI:60316 [Term] id: CHEBI:60376 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "An amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." [] synonym: "(GlcN)2 (Kdo)2 (P)2" RELATED [KEGG GLYCAN:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:] synonym: "C28H50N2O29P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H50N2O29P2/c29-13-18(39)16(37)11(53-24(13)59-61(48,49)50)5-51-23-14(30)19(40)22(58-60(45,46)47)12(54-23)6-52-27(25(41)42)2-10(17(38)21(56-27)9(35)4-32)55-28(26(43)44)1-7(33)15(36)20(57-28)8(34)3-31/h7-24,31-40H,1-6,29-30H2,(H,41,42)(H,43,44)(H2,45,46,47)(H2,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBLQHJLMRFEJIP-XMWKXEIYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12230919 "PubMed citation" xref: KEGG GLYCAN:G00574 "KEGG GLYCAN" xref: CiteXplore:20000757 "PubMed citation" xref: CiteXplore:19767317 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:59132 [Term] id: CHEBI:60565 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P def: "An amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "(GlcN)2 (Kdo)2 (P)1" RELATED [KEGG GLYCAN:] synonym: "C28H49N2O26P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUYUOZMVFSEFMF-XMWKXEIYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G06805 "KEGG GLYCAN" xref: CiteXplore:2033255 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:61171 name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position." [] synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRVBJXGKYIQPJT-LUBCOEOPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14990315 "PubMed citation" xref: CiteXplore:11254599 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61175 name: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp def: "An amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence." [] synonym: "alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(46-11(5-32)16(23)37)48-22-12(6-33)47-26(13(18(22)39)29-8(2)34)50-24-17(38)10(4-31)45-25(43)21(24)42/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGMGAQAGRLHMLD-IBXNGYDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14990315 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61179 name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp def: "A branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." [] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(50-24-17(38)11(5-32)45-25(43)21(24)42)47-12(6-33)22(23)48-26-13(29-8(2)34)18(39)16(37)10(4-31)46-26/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRNZDVZVKGXYPQ-IBXNGYDMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14990315 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61189 name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc def: "A branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position." [] synonym: "GalNAcbeta1-4(Fucalpha1-2Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25?,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRVBJXGKYIQPJT-SIMWWNMBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11254599 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61195 name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe def: "A branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position." [] synonym: "methyl alpha-L-fucopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OCH3" RELATED [ChEBI:] synonym: "beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OCH3" RELATED [ChEBI:] synonym: "methyl 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "methyl alpha-L-fucosyl-(1->3)-[beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminide" RELATED [ChEBI:] synonym: "methyl alpha-L-fucopyranosyl-(1->3)-[beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OMe" RELATED [ChEBI:] synonym: "C29H50N2O18" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50N2O18/c1-9-13(36)6-14(37)26(43-9)48-24-17(30-11(3)34)28(45-15(7-32)20(24)39)47-23-16(8-33)46-27(42-5)18(31-12(4)35)25(23)49-29-22(41)21(40)19(38)10(2)44-29/h9-10,13-29,32-33,36-41H,6-8H2,1-5H3,(H,30,34)(H,31,35)/t9-,10+,13+,14+,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVZDTSLJUAXYHM-YNMCGEDCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9147047 "PubMed citation" xref: Reaxys:7685037 "Reaxys Registry Number" xref: CiteXplore:9007282 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61578 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc def: "A amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position." [] synonym: "NeuAc(alpha2-3)Gal(beta1-3)[GlcNAc(beta1-6)]GalNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc" RELATED [ChEBI:] synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)]-2-acetamido-2-deoxy-D-galactose" RELATED [ChEBI:] synonym: "C33H55N3O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-22(47)15(7-39)57-31(25(28)50)58-26-19(36-11(3)42)29(51)55-16(23(26)48)8-54-30-18(35-10(2)41)24(49)21(46)14(6-38)56-30/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29?,30+,31-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQAKEQYJAQRGME-ZKDPMOARSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01186 "KEGG GLYCAN" xref: CiteXplore:9405387 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:61764 name: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap def: "A linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages." [] synonym: "alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1 (GlcNAc)1 (LRha)2" RELATED [KEGG GLYCAN:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)25(41-6)46-22-14(33)10(5-29)43-26(19(22)38)45-21-11(27-8(3)30)24(42-9(4-28)13(21)32)44-20-7(2)40-23(39)17(36)16(20)35/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJNADGRSJHWASS-VGEKICIRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02009 "KEGG GLYCAN" xref: CiteXplore:1708356 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:61069 name: anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap def: "A linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages." [] synonym: "anthrose tetrasaccharide" RELATED [ChEBI:] synonym: "anthropyranosyl-(1->3)-Rha-(1->3)-Rha-(1->2)-Rha" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->2)-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "anthropyranosyl-(1->3)-beta-rhamnopyranosyl-(1->3)-beta-rhamnnopyranosyl-(1->2)-L-rhamnopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->2)-6-deoxy-L-mannopyranose" RELATED [IUPAC:] synonym: "C30H53NO18" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H53NO18/c1-9-14(31-13(32)8-30(5,6)41)18(36)25(42-7)29(44-9)48-23-17(35)12(4)45-27(21(23)39)47-22-16(34)11(3)46-28(20(22)38)49-24-19(37)15(33)10(2)43-26(24)40/h9-12,14-29,33-41H,8H2,1-7H3,(H,31,32)/t9-,10+,11+,12+,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQWUIEBTVLOMCE-VKASMFIOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18155682 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:62130 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc def: "An amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc" RELATED [ChEBI:] synonym: "(Gal)2 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQFWRDMICMXFKR-OUHHVMDGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7739179 "Reaxys Registry Number" xref: CiteXplore:6083447 "PubMed citation" xref: KEGG GLYCAN:G00424 "KEGG GLYCAN" is_a: CHEBI:59412 [Term] id: CHEBI:62260 name: alpha-D-Glcp-(1->4)-alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN def: "A linear amino tetrasaccharide comprised of alpha-glucose, N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->4), (1->2) and (1->6) respectively." [] synonym: "alpha-Glc-(1->4)-alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN" RELATED [ChEBI:] synonym: "alpha-D-glucosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48N2O21" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48N2O21/c1-6(33)29-12-16(38)22(49-26-20(42)17(39)13(35)8(3-31)46-26)9(4-32)47-25(12)50-23-19(41)18(40)21(7(34)2-30)48-27(23)44-5-10-14(36)15(37)11(28)24(43)45-10/h7-27,30-32,34-43H,2-5,28H2,1H3,(H,29,33)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQRWJNIMKMVVAR-LYRVSOKJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21060898 "PubMed citation" is_a: CHEBI:59412 [Term] id: CHEBI:62018 name: [8)-alpha-Neu5Pr-(2->]4 def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4)." [] synonym: "[alpha-NeuNPr-(2->8)]4" RELATED [ChEBI:] synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(NeuPr)-4" RELATED [ChEBI:] synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:] synonym: "C48H78N4O33" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H78N4O33/c1-5-25(62)49-29-17(57)9-45(78,41(70)71)82-38(29)34(67)22(14-54)79-47(43(74)75)11-19(59)31(51-27(64)7-3)40(84-47)36(69)24(16-56)81-48(44(76)77)12-20(60)32(52-28(65)8-4)39(85-48)35(68)23(15-55)80-46(42(72)73)10-18(58)30(50-26(63)6-2)37(83-46)33(66)21(61)13-53/h17-24,29-40,53-61,66-69,78H,5-16H2,1-4H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,45+,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOGWYQQKWNBZGN-PJRFNICESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9166422 "PubMed citation" is_a: CHEBI:62297 is_a: CHEBI:59412 [Term] id: CHEBI:62307 name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." [] synonym: "Lewis X antigen" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "Galbeta1,4[Fucalpha1,3]GlcNacbeta1,3Galbeta" RELATED [ChEBI:] synonym: "Le(X)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)25(41-6)46-21-11(27-7(2)31)24(47-22-14(34)9(4-29)42-23(40)19(22)39)44-10(5-30)20(21)45-26-18(38)16(36)13(33)8(3-28)43-26/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFZBBUSDVJSDGR-XWFYHZIMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18773292 "PubMed citation" xref: CiteXplore:3042008 "PubMed citation" is_a: CHEBI:59412 relationship: has_role CHEBI:59132 [Term] id: CHEBI:63135 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp def: "An amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages." [] synonym: "Vibrio Cholerae O1, serotype Ogawa tetrasaccharide" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man" RELATED [ChEBI:] synonym: "C40H70N4O25" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H70N4O25/c1-13-22(42-34(59)18(50)6-10-46)26(54)30(37(62)63-13)67-39-32(28(56)24(15(3)65-39)44-36(61)20(52)8-12-48)69-40-31(27(55)23(16(4)66-40)43-35(60)19(51)7-11-47)68-38-29(57)25(53)21(14(2)64-38)41-33(58)17(49)5-9-45/h13-32,37-40,45-57,62H,5-12H2,1-4H3,(H,41,58)(H,42,59)(H,43,60)(H,44,61)/t13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQNZGYJZKBMRNR-DMLPSCPGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:59412 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:63851 name: beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp def: "An amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway." [] synonym: "2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "GlcNAc(S)-Gal-GlcNAc(S)-Gal" RELATED [ChEBI:] synonym: "C28H48N2O27S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2/c1-7(33)29-13-18(38)15(35)11(5-49-58(43,44)45)53-26(13)57-24-17(37)10(4-32)52-28(21(24)41)55-22-12(6-50-59(46,47)48)54-27(14(19(22)39)30-8(2)34)56-23-16(36)9(3-31)51-25(42)20(23)40/h9-28,31-32,35-42H,3-6H2,1-2H3,(H,29,33)(H,30,34)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQKNCCREYRQTLA-DXEUWILZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G06780 "KEGG GLYCAN" is_a: CHEBI:59412 [Term] id: CHEBI:63854 name: beta-L-IdopA2S-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S def: "An amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway." [] synonym: "IdoA(S)-GalNAc(S)-GlcA-GalNAc(S)" RELATED [ChEBI:] synonym: "(2-O-sulfo-beta-L-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4S" RELATED [ChEBI:] synonym: "2-O-sulfo-beta-L-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44N2O32S3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N2O32S3/c1-5(33)29-9-17(15(60-63(44,45)46)7(3-31)53-25(9)43)55-27-14(38)13(37)19(22(59-27)24(41)42)57-26-10(30-6(2)34)18(16(8(4-32)54-26)61-64(47,48)49)56-28-21(62-65(50,51)52)12(36)11(35)20(58-28)23(39)40/h7-22,25-28,31-32,35-38,43H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+,25?,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLJZBVARSDTPRH-YJKLHAKQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G13041 "KEGG GLYCAN" is_a: CHEBI:59412 [Term] id: CHEBI:64026 name: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc def: "A linear amino tetrasaccharide comprising two beta-D-GlcA-(1->3)-D-GlcNAc units connected via a beta-(1->4)-linkage." [] synonym: "beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(GlcA)2 (GlcNAc)2" RELATED [KEGG GLYCAN:] synonym: "hyaluronic acid tetrasaccharide" RELATED [ChEBI:] synonym: "C28H44N2O23" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25?,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIUKXJAPPMFGSW-XZLGHBIVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6364607 "Reaxys Registry Number" xref: KEGG GLYCAN:G00526 "KEGG GLYCAN" is_a: CHEBI:59412 [Term] id: CHEBI:59373 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp def: "The decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." [] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)--beta-D-GlcNAc" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "[AB(E)CD]2" RELATED [ChEBI:] synonym: "[AB(E)CD]2" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H108N2O45" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C64H108N2O45/c1-13-27(73)35(81)41(87)57(93-13)110-53-39(85)29(75)14(2)94-62(53)107-51-45(91)61(98-18(6)47(51)104-59-43(89)37(83)32(78)22(10-68)102-59)106-49-26(66-20(8)72)56(100-24(12-70)34(49)80)109-52-38(84)28(74)16(4)96-64(52)111-54-40(86)30(76)15(3)95-63(54)108-50-44(90)60(105-48-25(65-19(7)71)55(92)99-23(11-69)33(48)79)97-17(5)46(50)103-58-42(88)36(82)31(77)21(9-67)101-58/h13-18,21-64,67-70,73-92H,9-12H2,1-8H3,(H,65,71)(H,66,72)/t13-,14-,15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60-,61-,62-,63-,64-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRTJMHRRLHIZRE-AQEJIARFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18621718 "PubMed citation" xref: CiteXplore:19328810 "PubMed citation" is_a: CHEBI:22483 [Term] id: CHEBI:59379 name: [->2]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-[1->]3 def: "The pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." [] synonym: "[AB(E)CD]3" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[->2][AB(E)CD]-[1->]3" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "[->2]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-[1->]3" RELATED [ChEBI:] synonym: "[AB(E)CD]3" RELATED [ChEBI:] synonym: "C96H161N3O67" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H161N3O67/c1-19-40(109)52(121)61(130)85(138-19)164-79-58(127)43(112)20(2)139-92(79)159-75-66(135)90(145-26(8)69(75)154-87-63(132)54(123)47(116)32(14-101)151-87)157-72-38(98-29(11)107)83(148-35(17-104)50(72)119)163-78-57(126)42(111)24(6)143-96(78)166-81-60(129)45(114)22(4)141-94(81)161-76-67(136)91(146-27(9)70(76)155-88-64(133)55(124)48(117)33(15-102)152-88)158-73-39(99-30(12)108)84(149-36(18-105)51(73)120)162-77-56(125)41(110)23(5)142-95(77)165-80-59(128)44(113)21(3)140-93(80)160-74-65(134)89(156-71-37(97-28(10)106)82(137)147-34(16-103)49(71)118)144-25(7)68(74)153-86-62(131)53(122)46(115)31(13-100)150-86/h19-27,31-96,100-105,109-137H,13-18H2,1-12H3,(H,97,106)(H,98,107)(H,99,108)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIBPKQGGGUHZAL-FNVCDFCISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18621718 "PubMed citation" xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:22483 [Term] id: CHEBI:60478 name: [3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4 def: "The amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages." [] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[3)alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rha(1->]4" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C104H174N4O73" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C104H174N4O73/c1-21-45(121)61(137)66(142)94(152-21)178-85-62(138)53(129)33(13-109)163-101(85)167-75-42(106-30(10)118)91(160-38(18-114)58(75)134)172-79-47(123)23(3)153-95(68(79)144)176-83-51(127)27(7)157-99(72(83)148)180-87-64(140)55(131)35(15-111)165-103(87)169-77-44(108-32(12)120)93(162-40(20-116)60(77)136)174-81-49(125)25(5)155-97(70(81)146)177-84-52(128)28(8)158-100(73(84)149)181-88-65(141)56(132)36(16-112)166-104(88)170-76-43(107-31(11)119)92(161-39(19-115)59(76)135)173-80-48(124)24(4)154-96(69(80)145)175-82-50(126)26(6)156-98(71(82)147)179-86-63(139)54(130)34(14-110)164-102(86)168-74-41(105-29(9)117)90(159-37(17-113)57(74)133)171-78-46(122)22(2)151-89(150)67(78)143/h21-28,33-104,109-116,121-150H,13-20H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/t21-,22-,23-,24-,25-,26-,27-,28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCGYJOVDUGKGV-LHDHTXAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10220442 "PubMed citation" is_a: CHEBI:22483 relationship: has_role CHEBI:59174 [Term] id: CHEBI:60561 name: D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-6-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo def: "A branched amino hexasaccharide corresponding to part of the lipooligosaccharide from Neisseria meningitidis." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-6-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucosyl-(1->2)-[beta-D-glucosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulosonyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulosonic acid" RELATED [ChEBI:] synonym: "C46H79N2O40P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(63)23(61)18(9-52)77-39(21)84-38-37(83-40-27(65)26(64)24(62)19(10-53)78-40)29(67)34(20(11-54)88-89(74,75)76-3-2-47)80-42(38)82-36-28(66)31(14(57)6-49)79-41(30(36)68)81-35-17(5-45(73,43(69)70)86-33(35)16(59)8-51)85-46(44(71)72)4-13(56)22(60)32(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,45-,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVULXPOIQADCEE-LICNSSDNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18835574 "PubMed citation" is_a: CHEBI:22483 [Term] id: CHEBI:61169 name: [3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]3 def: "A trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]3" RELATED [ChEBI:] synonym: "trimeric Lewis x" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->]3" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "-[3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1]-3" RELATED [ChEBI:] synonym: "trimeric Lewis-X" RELATED [ChEBI:] synonym: "C60H101N3O43" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H101N3O43/c1-13-28(73)34(79)38(83)55(90-13)102-47-25(61-16(4)70)52(89)93-22(10-67)44(47)100-59-42(87)50(32(77)20(8-65)95-59)105-54-27(63-18(6)72)49(104-57-40(85)36(81)30(75)15(3)92-57)46(24(12-69)98-54)101-60-43(88)51(33(78)21(9-66)96-60)106-53-26(62-17(5)71)48(103-56-39(84)35(80)29(74)14(2)91-56)45(23(11-68)97-53)99-58-41(86)37(82)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTQQMBZUSVBAEW-MUVYSQPSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9043654 "PubMed citation" xref: CiteXplore:10785811 "PubMed citation" xref: CiteXplore:19173313 "PubMed citation" xref: CiteXplore:14990315 "PubMed citation" xref: CiteXplore:8675304 "PubMed citation" is_a: CHEBI:22483 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62297 name: [8)-alpha-Neu5Pr-(2->]n def: "An amino oligosaccharide comprising two or more alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages." [] synonym: "[alpha-Neu5Pr-(2->8)]n" RELATED [ChEBI:] synonym: "N-propionylated alpha-(2->8)-linked homosialopolysaccharide" RELATED [ChEBI:] synonym: "(C12H19NO8)" RELATED FORMULA [ChEBI:] xref: CiteXplore:15784554 "PubMed citation" is_a: CHEBI:22483 [Term] id: CHEBI:61600 name: [8)-alpha-Neu5Pr-(2->]6 def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6)." [] synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[alpha-Neu5Pr-(2->8)]6" RELATED [ChEBI:] synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:] synonym: "C72H116N6O49" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C72H116N6O49/c1-7-37(92)73-43-25(85)13-67(116,61(104)105)122-56(43)50(99)32(20-80)117-69(63(108)109)15-27(87)45(75-39(94)9-3)58(124-69)52(101)34(22-82)119-71(65(112)113)17-29(89)47(77-41(96)11-5)60(126-71)54(103)36(24-84)121-72(66(114)115)18-30(90)48(78-42(97)12-6)59(127-72)53(102)35(23-83)120-70(64(110)111)16-28(88)46(76-40(95)10-4)57(125-70)51(100)33(21-81)118-68(62(106)107)14-26(86)44(74-38(93)8-2)55(123-68)49(98)31(91)19-79/h25-36,43-60,79-91,98-103,116H,7-24H2,1-6H3,(H,73,92)(H,74,93)(H,75,94)(H,76,95)(H,77,96)(H,78,97)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+,69+,70+,71+,72+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIFDPNGQOZFWAC-RVIPJDOISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2469720 "PubMed citation" is_a: CHEBI:62297 [Term] id: CHEBI:61599 name: [8)-alpha-Neu5Ac-(2->]n def: "An amino oligosaccharide consisting of repeating units of N-acetylneuraminic acid that are joined via alpha-(2->8)-linkages." [] synonym: "[alpha-Neu5Ac-(2->8)]n" RELATED [ChEBI:] synonym: "poly-alpha-(2->8)-Neu5Ac" RELATED [ChEBI:] synonym: "[8)-alpha-NeuNAC-(2->]n" RELATED [ChEBI:] synonym: "poly-alpha-(2->8)-NeuNAc" RELATED [ChEBI:] synonym: "N-acetylated alpha-(2->8)-linked homosialopolysaccharide" RELATED [ChEBI:] synonym: "poly[alpha-Neu5Ac-(2->8)]" RELATED [ChEBI:] synonym: "H2O.(C11H17NO8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15155652 "PubMed citation" xref: CiteXplore:2457648 "PubMed citation" is_a: CHEBI:22483 [Term] id: CHEBI:63566 name: pentasaccharide derivative def: "An oligosaccharide derivative that is formally obtained from a pentasaccharide." [] synonym: "pentasaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63563 relationship: has_functional_parent CHEBI:35369 [Term] id: CHEBI:43663 name: (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-\{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy\}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside is_a: CHEBI:63566 [Term] id: CHEBI:61767 name: 4-O-Me-beta-D-GlcpA-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp def: "A pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages." [] synonym: "(Gal)4 (GlcA4Me)1" RELATED [KEGG GLYCAN:] synonym: "4-O-methyl-beta-D-glucopyranuronosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-Me-beta-D-GlcA-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "4-O-methyl-beta-D-glucuronosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "C31H52O27" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H52O27/c1-49-24-18(40)23(45)31(58-25(24)26(46)47)53-5-9-13(35)17(39)22(44)30(57-9)52-4-8-12(34)16(38)21(43)29(56-8)51-3-7-11(33)15(37)20(42)28(55-7)50-2-6-10(32)14(36)19(41)27(48)54-6/h6-25,27-45,48H,2-5H2,1H3,(H,46,47)/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25+,27?,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDVIYUBICOPFLI-GXALUGTJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: KEGG GLYCAN:G03070 "KEGG GLYCAN" is_a: CHEBI:63566 [Term] id: CHEBI:63567 name: tetrasaccharide derivative def: "An oligosaccharide derivative that is formally obtained from a tetrasaccharide." [] synonym: "tetrasaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63563 relationship: has_functional_parent CHEBI:50126 [Term] id: CHEBI:59279 name: alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap def: "A tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-glucose and alpha-L-rhamnose residues in a linear sequence." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H45NO19/c1-6-12(31)16(35)18(37)25(41-6)46-22-17(36)14(33)9(4-28)43-26(22)44-20-11(27-8(3)30)24(42-10(5-29)15(20)34)45-21-13(32)7(2)40-23(39)19(21)38/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZBSZCXQNKTYPL-HIWOZMAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9129157 "PubMed citation" is_a: CHEBI:63567 [Term] id: CHEBI:59944 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe def: "A tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." [] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:] synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36O17" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O17/c1-31-18-13(28)11(26)9(36-18)5-32-19-15(30)16(8(4-24)35-19)37-21-17(12(27)7(3-23)34-21)38-20-14(29)10(25)6(2-22)33-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGMGIKPYNHLWJP-PZAQJLKLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19577573 "PubMed citation" xref: Beilstein:9106003 "Beilstein Registry Number" relationship: has_role CHEBI:53000 is_a: CHEBI:63567 [Term] id: CHEBI:59943 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe def: "A tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." [] synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:] synonym: "C21H36O17" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36O17/c1-31-18-14(28)11(25)8(36-18)4-32-19-15(29)12(26)9(37-19)5-33-21-17(13(27)7(3-23)35-21)38-20-16(30)10(24)6(2-22)34-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLVJFVXILROURN-RZTFWLHVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19577573 "PubMed citation" xref: Beilstein:9106475 "Beilstein Registry Number" relationship: has_role CHEBI:53000 is_a: CHEBI:63567 [Term] id: CHEBI:59395 name: beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-beta-D-GlcpNAc def: "A linear tetrasaccharide derivative which forms an important epitope of the Proteus vulgaris O-specific polysaccharide." [] synonym: "beta-D-Glc(1->6)-alpha-D-GlcNAc-(1->3)-alpha-L-QuiNAc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-quinovopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2,6-dideoxy-alpha-L-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H51N3O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H51N3O20/c1-8-18(39)26(17(33-11(4)38)29(48-8)52-25-16(32-10(3)37)27(46)49-13(6-35)21(25)42)53-28-15(31-9(2)36)22(43)20(41)14(51-28)7-47-30-24(45)23(44)19(40)12(5-34)50-30/h8,12-30,34-35,39-46H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYMCGYAKPWLKRR-USPMIDQISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1715274 "PubMed citation" relationship: has_role CHEBI:53000 is_a: CHEBI:63567 [Term] id: CHEBI:53489 name: D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol def: "A tetrasaccharide derivative consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "HPG-Beta2-N4b" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H56N4O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H56N4O21/c1-10(42)33-14(5-37)27(22(47)15(46)6-38)55-32-21(36-13(4)45)29(57-31-20(35-12(3)44)26(51)24(49)17(8-40)53-31)28(18(9-41)54-32)56-30-19(34-11(2)43)25(50)23(48)16(7-39)52-30/h14-32,37-41,46-51H,5-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVDUNSWPZDVEGG-QSLANCFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:63567 [Term] id: CHEBI:63571 name: trisaccharide derivative def: "An oligosaccharide derivative that is formally obtained from a trisaccharide." [] synonym: "trisaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63563 relationship: has_functional_parent CHEBI:27150 [Term] id: CHEBI:59226 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose def: "A trisaccharide derivative that is the carbohydrate portion of ganglioside GM3." [] synonym: "GM3 carbohydrate moiety" RELATED [ChEBI:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "C23H39NO19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILYIEBUXJIHCO-UITFWXMXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11164910 "PubMed citation" xref: Beilstein:4632263 "Beilstein Registry Number" is_a: CHEBI:63571 [Term] id: CHEBI:62053 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcOBn def: "A trisaccharide derivative that is the benzyl glycoside of alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc." [] synonym: "benzyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpOBn" RELATED [JCBN:] synonym: "C25H38O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H38O16/c26-6-11-14(29)16(31)18(33)24(37-11)41-22-15(30)12(7-27)38-25(20(22)35)40-21-13(8-28)39-23(19(34)17(21)32)36-9-10-4-2-1-3-5-10/h1-5,11-35H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBDMBUCEVVLURG-PVPAYKMISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8888508 "Reaxys Registry Number" xref: CiteXplore:12151204 "PubMed citation" is_a: CHEBI:22798 is_a: CHEBI:63571 [Term] id: CHEBI:60350 name: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-OAll def: "A trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre." [] synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:] synonym: "C27H42O22" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H42O22/c1-2-3-44-26(23(40)41)6-15(18(37)20(48-26)13(33)8-29)46-27(24(42)43)5-11(31)17(36)21(49-27)14(34)9-45-25(22(38)39)4-10(30)16(35)19(47-25)12(32)7-28/h2,10-21,28-37H,1,3-9H2,(H,38,39)(H,40,41)(H,42,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHRGTIVLJDYHDH-RCNNKATQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14625588 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:63571 [Term] id: CHEBI:59469 name: beta-D-Glcp3,6Me2-(1->4)-alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me def: "A linear trisaccharide derivative consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycobacterium leprae PGL-1 trisaccharide" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C23H42O14" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H42O14/c1-9-12(24)17(30-5)19(21(27)33-9)37-23-20(32-7)18(31-6)15(10(2)34-23)36-22-14(26)16(29-4)13(25)11(35-22)8-28-3/h9-27H,8H2,1-7H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVRACXICERQKQX-KVKABROFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63571 [Term] id: CHEBI:61788 name: 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-2-O-methyl-alpha-L-rhamnose def: "A linear trisaccharide derivative consisting of 2-O-methyl-alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position." [] synonym: "2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha-(1->3)-2-O-methyl-alpha-L-Rha" RELATED [ChEBI:] synonym: "(LFuc2Me3Me4Me)1 (LRha)1 (LRha2Me)1" RELATED [KEGG GLYCAN:] synonym: "2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap-(1->3)-2-O-methyl-alpha-L-Rhap" RELATED [ChEBI:] synonym: "6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C22H40O13" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H40O13/c1-8-12(24)16(18(29-6)20(26)31-8)35-21-13(25)15(11(23)9(2)32-21)34-22-19(30-7)17(28-5)14(27-4)10(3)33-22/h8-26H,1-7H3/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHTJRDQLGOKH-SQHWTPSMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01593 "KEGG GLYCAN" xref: CiteXplore:1898609 "PubMed citation" is_a: CHEBI:63571 [Term] id: CHEBI:28144 name: [alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharide alt_id: CHEBI:557 alt_id: CHEBI:18948 is_a: CHEBI:50699 [Term] id: CHEBI:23104 name: chitooligosaccharide is_a: CHEBI:50699 [Term] id: CHEBI:21657 name: N-acyl chitooligosaccharide is_a: CHEBI:23104 relationship: has_role CHEBI:25573 [Term] id: CHEBI:23448 name: cyclic oligosaccharide synonym: "cyclic oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:23456 name: cyclodextrin is_a: CHEBI:23448 is_a: CHEBI:51026 [Term] id: CHEBI:40585 name: alpha-cyclodextrin alt_id: CHEBI:23489 alt_id: CHEBI:33103 alt_id: CHEBI:40581 def: "A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units." [] synonym: "cyclohexaamylose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-CD" RELATED [ChEBI:] synonym: "alpha-cyclodextrin" EXACT [IUPAC:] synonym: "cyclomaltohexaose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H60O30" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHDHCJBZVLPGP-RWMJIURBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:793163 "ChEMBL COMPOUND" xref: Beilstein:1678944 "Beilstein Registry Number" xref: Beilstein:79627 "Beilstein Registry Number" xref: NIST Chemistry WebBook:10016-20-3 "CAS Registry Number" xref: ChemIDplus:10016-20-3 "CAS Registry Number" xref: Gmelin:35257 "Gmelin Registry Number" xref: PDBeChem:ACX "PDBeChem" is_a: CHEBI:23456 [Term] id: CHEBI:495056 name: gamma-cyclodextrin def: "A cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units." [] synonym: "gamma-cyclodextrin" EXACT [ChEMBL:] synonym: "gamma-CD" RELATED [ChEBI:] synonym: "cyclooctaamylose" RELATED [ChemIDplus:] synonym: "cyclomaltooctaose" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80O40" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDSRMADSINPKSL-HSEONFRVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17465-86-0 "CAS Registry Number" xref: Beilstein:78740 "Beilstein Registry Number" xref: ChEMBL:17234420 "PubMed citation" xref: NIST Chemistry WebBook:17465-86-0 "CAS Registry Number" is_a: CHEBI:23456 [Term] id: CHEBI:495055 name: beta-cyclodextrin alt_id: CHEBI:655598 alt_id: CHEBI:40949 def: "A cyclodextrin composed of seven alpha-(1->4) linked D-glucopyranose units." [] synonym: "cycloheptaglucan" RELATED [ChemIDplus:] synonym: "beta-cycloamylose" RELATED [ChemIDplus:] synonym: "cycloheptaglucosan" RELATED [ChemIDplus:] synonym: "beta-cyclodextrin" EXACT [ChEMBL:] synonym: "beta-CD" RELATED [ChEBI:] synonym: "cyclomaltoheptaose" EXACT IUPAC_NAME [IUPAC:] synonym: "betadex" RELATED [ChemIDplus:] synonym: "cycloheptaamylose" RELATED [ChemIDplus:] synonym: "C42H70O35" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGYBXFWUBPSRW-FOUAGVGXSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7585-39-9 "CAS Registry Number" xref: ChEMBL:17234420 "PubMed citation" xref: Reaxys:78623 "Reaxys Registry Number" xref: MetaCyc:CPD-3781 "MetaCyc" xref: ChemIDplus:7585-39-9 "CAS Registry Number" xref: CiteXplore:17048043 "PubMed citation" xref: CiteXplore:16303630 "PubMed citation" xref: ChEMBL:18032056 "PubMed citation" xref: Beilstein:78623 "Beilstein Registry Number" xref: ChEMBL:19616959 "PubMed citation" is_a: CHEBI:23456 [Term] id: CHEBI:24151 name: galactooligosaccharide def: "An oligosaccharide comprised of galactose residues." [] synonym: "galactooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:62533 name: oligogalacturonide def: "A galactooligosaccharide comprised of repeating alpha-D-galacturonide residues" [] synonym: "C12H18O13(C6H8O6)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCLHHZYHLXDRQG-XIDBBRFWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20436295 "PubMed citation" xref: CiteXplore:17451747 "PubMed citation" xref: CiteXplore:9232905 "PubMed citation" xref: CiteXplore:21666025 "PubMed citation" xref: CiteXplore:17200972 "PubMed citation" xref: CiteXplore:9193702 "PubMed citation" is_a: CHEBI:24151 [Term] id: CHEBI:24268 name: glucooligosaccharide def: "An oligosaccharide comprised of glucose residues." [] synonym: "glucooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:17593 name: maltooligosaccharide alt_id: CHEBI:11169 alt_id: CHEBI:543 alt_id: CHEBI:64478 alt_id: CHEBI:18926 def: "A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose." [] synonym: "(1->4)-alpha-D-glucooligosaccharides" RELATED [ChEBI:] synonym: "maltooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:24268 [Term] id: CHEBI:17306 name: maltose alt_id: CHEBI:25144 alt_id: CHEBI:14568 alt_id: CHEBI:6668 def: "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage." [] synonym: "D-(+)-maltose" RELATED [ChemIDplus:] synonym: "Cextromaltose" RELATED [NIST Chemistry WebBook:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "D-maltose" RELATED [NIST Chemistry WebBook:] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "Malzzucker" RELATED [ChEBI:] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "maltobiose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-malt sugar" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltose" EXACT [KEGG COMPOUND:] synonym: "Malt sugar" RELATED [KEGG COMPOUND:] synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-PICCSMPSSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:69-79-4 "CAS Registry Number" xref: Beilstein:1292747 "Beilstein Registry Number" xref: ChemIDplus:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00208 "KEGG COMPOUND" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" is_a: CHEBI:24405 is_a: CHEBI:17593 [Term] id: CHEBI:13714 name: 1-O-acetylmaltose def: "An O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent." [] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-DURRTVQMSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17306 is_a: CHEBI:52782 [Term] id: CHEBI:2411 name: 1-O-acetyl-alpha-maltose def: "A 1-O-acetylmaltose that has formula C14H24O12." [] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-maltose" RELATED [KEGG COMPOUND:] synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-SASNSOKNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02130 "KEGG COMPOUND" is_a: CHEBI:13714 relationship: has_functional_parent CHEBI:18167 [Term] id: CHEBI:15352 name: 1-O-acetyl-beta-maltose alt_id: CHEBI:22196 def: "A 1-O-acetylmaltose that has formula C14H24O12." [] synonym: "1-O-acetyl-beta-maltose" EXACT [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-FDVDPPCYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:13714 relationship: has_functional_parent CHEBI:18147 [Term] id: CHEBI:18167 name: alpha-maltose alt_id: CHEBI:22463 alt_id: CHEBI:10300 alt_id: CHEBI:43893 alt_id: CHEBI:12340 def: "A maltose that has formula C12H22O11." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-Maltose" EXACT [KEGG COMPOUND:] synonym: "alpha-Malt sugar" RELATED [KEGG COMPOUND:] synonym: "MALTOSE" RELATED [PDBeChem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-ASMJPISFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:796559 "ChEMBL COMPOUND" xref: Beilstein:1292753 "Beilstein Registry Number" xref: Gmelin:1485260 "Gmelin Registry Number" xref: KEGG COMPOUND:C00897 "KEGG COMPOUND" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" xref: PDBeChem:MAL "PDBeChem" is_a: CHEBI:17306 [Term] id: CHEBI:18147 name: beta-maltose alt_id: CHEBI:12396 alt_id: CHEBI:10431 alt_id: CHEBI:22848 def: "A maltose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Maltose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QUYVBRFLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5758727 "Beilstein Registry Number" xref: Beilstein:90844 "Beilstein Registry Number" xref: KEGG COMPOUND:C01971 "KEGG COMPOUND" xref: Gmelin:1617409 "Gmelin Registry Number" is_a: CHEBI:17306 [Term] id: CHEBI:61991 name: maltotriose trisaccharide def: "A trisaccharide comprised of three D-glucose residues connected by alpha(1->4) linkages." [] synonym: "maltotrioses" RELATED [ChEBI:] is_a: CHEBI:27150 is_a: CHEBI:17593 [Term] id: CHEBI:27931 name: alpha-maltotriose alt_id: CHEBI:6672 alt_id: CHEBI:43937 alt_id: CHEBI:25146 def: "A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "Maltotriose" RELATED [KEGG COMPOUND:] synonym: "Amylotriose" RELATED [KEGG COMPOUND:] synonym: "MALTOTRIOSE" RELATED [PDBeChem:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-PXXRMHSHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1275025 "Beilstein Registry Number" xref: KEGG COMPOUND:C01835 "KEGG COMPOUND" xref: PDBeChem:MLR "PDBeChem" is_a: CHEBI:61991 [Term] id: CHEBI:61993 name: maltotriose def: "A maltotriose trisaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." [] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:] synonym: "D-maltotriose" RELATED [ChEBI:] synonym: "Amylotriose" RELATED [ChemIDplus:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXVWSYJTUUKTEA-CGQAXDJHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:100354 "Reaxys Registry Number" xref: ChemIDplus:1109-28-0 "CAS Registry Number" xref: KEGG COMPOUND:C01835 "KEGG COMPOUND" is_a: CHEBI:61991 [Term] id: CHEBI:61986 name: maltotetraose tetrasaccharide def: "A tetrasaccharides comprised of four D-glucose residues connected by alpha(1->4) linkages." [] synonym: "maltotetraoses" RELATED [ChEBI:] is_a: CHEBI:50126 is_a: CHEBI:17593 [Term] id: CHEBI:28460 name: maltotetraose alt_id: CHEBI:25145 alt_id: CHEBI:6671 alt_id: CHEBI:44299 def: "A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." [] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltotetraose" EXACT [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQJCPNSAVWAFU-KVXMBEGHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:95558 "PubMed citation" xref: ChemIDplus:34612-38-9 "CAS Registry Number" xref: CiteXplore:365247 "PubMed citation" xref: CiteXplore:14074622 "PubMed citation" xref: CiteXplore:18587768 "PubMed citation" xref: CiteXplore:1295602 "PubMed citation" xref: CiteXplore:6645121 "PubMed citation" xref: CiteXplore:18597275 "PubMed citation" xref: KEGG COMPOUND:C02052 "KEGG COMPOUND" xref: KEGG COMPOUND:34612-38-9 "CAS Registry Number" relationship: has_role CHEBI:33282 is_a: CHEBI:61986 [Term] id: CHEBI:61988 name: alpha-maltotetraose def: "A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:] synonym: "maltotetraose" RELATED [ChEBI:] synonym: "cellotetraose" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-ZLBHSGTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4849389 "Reaxys Registry Number" is_a: CHEBI:61986 [Term] id: CHEBI:61996 name: maltopentaose pentasaccharide def: "A pentasaccharide comprised of five D-glucose residues connected by alpha(1->4) linkages." [] synonym: "maltopentaoses" RELATED [ChEBI:] is_a: CHEBI:35369 is_a: CHEBI:17593 [Term] id: CHEBI:61952 name: alpha-maltopentaose def: "A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNIPWXXIGNQQF-DWTFCAFKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4839304 "Reaxys Registry Number" xref: SUBMITTER:MALTOPENTAOSE "MetaCyc" is_a: CHEBI:61996 [Term] id: CHEBI:62006 name: maltopentaose def: "A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." [] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJCUPROCOFFUSR-GMMZZHHDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34620-76-3 "CAS Registry Number" xref: Reaxys:79498 "Reaxys Registry Number" is_a: CHEBI:61996 [Term] id: CHEBI:35371 name: lipooligosaccharide alt_id: CHEBI:25060 alt_id: CHEBI:25053 synonym: "lipooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:59104 name: phenolic glycolipid-1 def: "A lipooligosaccharide whose structure comprises a phenolic phthiocerol core linked to a unique trisaccharide (3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose) at one end and a mixture of long-chain mycocerosyl fatty acyl groups (depicted C(=O)R in the diagram) at the other end." [] synonym: "PGL-1" RELATED [ChEBI:] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H104O19R2" RELATED FORMULA [ChEBI:] synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3292409 "PubMed citation" is_a: CHEBI:35371 [Term] id: CHEBI:59463 name: phenolic glycolipid K-I def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to a tetrasaccharide; it is the major phenolic glycolipid homologue isolated from M. kansasii and M. gastri." [] synonym: "phenolic glycolipid G-I" RELATED [ChEBI:] synonym: "PGL K-I" RELATED [ChEBI:] synonym: "PGL G-I" RELATED [ChEBI:] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranoside" RELATED [IUPAC:] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl-(1->3)-2,4-di-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Phe Gl K-I" RELATED [ChEBI:] synonym: "C69H116O22R2" RELATED FORMULA [ChEBI:] synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@@H]4OC)[C@H]3OC)[C@H]2OC)cc1)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1691978 "PubMed citation" is_a: CHEBI:35371 [Term] id: CHEBI:59949 name: N. meningiditis L7 lipoundecasaccharide def: "A branched undecasaccharide corresponding to part of the lipooligosaccharide of N. meningiditis type L7" [] synonym: "N. meningiditis L7 oligosaccharide" RELATED [ChEBI:] synonym: "N. meningiditis L7 LOS" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranosyl-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Neisseria. meningiditis L7 LOS" RELATED [ChEBI:] synonym: "N. meningiditis L7 lipooligosaccharide" RELATED [ChEBI:] synonym: "Neisseria meningiditis L7 oligosaccharide" RELATED [ChEBI:] synonym: "alpha-D-GlcNAc-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc" RELATED [ChEBI:] synonym: "C106H186N5O67P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C106H186N5O67P/c1-5-7-9-11-13-15-17-19-21-23-44(123)27-59(130)110-61-71(138)68(135)57(159-94(61)149)40-156-95-62(111-60(131)28-45(124)24-22-20-18-16-14-12-10-8-6-2)72(139)69(136)58(165-95)41-157-105(103(150)151)30-51(175-106(104(152)153)29-46(125)65(132)83(176-106)48(127)32-113)88(85(177-105)50(129)34-115)170-101-81(148)90(172-102-93(174-96-63(108-42(3)121)73(140)66(133)52(35-116)160-96)91(178-179(154,155)158-26-25-107)79(146)82(166-102)47(126)31-112)92(84(167-101)49(128)33-114)173-99-78(145)76(143)87(56(39-120)164-99)169-100-80(147)89(70(137)54(37-118)162-100)171-97-64(109-43(4)122)74(141)86(55(38-119)163-97)168-98-77(144)75(142)67(134)53(36-117)161-98/h44-58,61-102,112-120,123-129,132-149H,5-41,107H2,1-4H3,(H,108,121)(H,109,122)(H,110,130)(H,111,131)(H,150,151)(H,152,153)(H,154,155)/t44?,45?,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97+,98+,99+,100+,101-,102-,105-,106-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFCUVZVLSDXELV-OHDQBSKSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12526840 "PubMed citation" is_a: CHEBI:35371 [Term] id: CHEBI:62095 name: phenolic glycolipid-TB1 def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to a unique trisaccharide (2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose) at one end and a mixture of long-chain mycocerosyl fatty acyl groups (depicted C(=O)R in the diagram) at the other." [] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "PGL-TB1" RELATED [ChEBI:] synonym: "C60H102O18R2" RELATED FORMULA [ChEBI:] synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1898609 "PubMed citation" is_a: CHEBI:35371 [Term] id: CHEBI:25174 name: mannooligosaccharide synonym: "mannooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:18913 name: (1->3)-alpha-D-mannooligosaccharide synonym: "(1->3)-alpha-D-mannooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:25174 [Term] id: CHEBI:18949 name: (1->6)-alpha-D-mannooligosaccharide is_a: CHEBI:25174 [Term] id: CHEBI:25671 name: oligoglycosylglucoses is_a: CHEBI:50699 [Term] id: CHEBI:36233 name: disaccharide alt_id: CHEBI:4654 alt_id: CHEBI:23844 def: "A compound in which two monosaccharides are joined by a glycosidic bond." [] synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "disacaridos" RELATED [IUPAC:] synonym: "disacarido" RELATED [ChEBI:] synonym: "Disacharid" RELATED [ChEBI:] synonym: "Disaccharid" RELATED [ChEBI:] synonym: "Disaccharide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01911 "KEGG COMPOUND" is_a: CHEBI:50699 [Term] id: CHEBI:55333 name: glycosylrhamnose def: "A disaccharide having rhamnose at the reducing end with a glycosyl residue attached at an unspecified position via a glycosidic bond." [] synonym: "glycosylrhamnoses" RELATED [ChEBI:] synonym: "glycosyl rhamnose" RELATED [ChEBI:] is_a: CHEBI:36233 [Term] id: CHEBI:55332 name: beta-D-galactosyl-(1->4)-L-rhamnose def: "A glycosylrhamnose having a galactosyl residue attached to rhamnose via a beta-(1->4)-linkage." [] synonym: "4-O-beta-D-galactopyranosyl-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFLUXFSSKVKHEL-OAAPHKSHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1433315 "Beilstein Registry Number" is_a: CHEBI:55333 [Term] id: CHEBI:59641 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A disaccharide consisting of two L-rhamnopyranose units joined by an alpha-(1->2)-linkage." [] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGZDMFLDPIGJEV-RTCVGBHASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1686135 "Beilstein Registry Number" xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:55333 [Term] id: CHEBI:61806 name: alpha-D-Glcp-(1->3)-alpha-L-Rhap def: "A glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position." [] synonym: "3-O-alpha-D-glucopyranosyl-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "(Glc)1 (LRha)1" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-3-O-alpha-D-glucopyranosyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOVCLNNAYZUHEK-VUXNLZLLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19451241 "PubMed citation" xref: KEGG GLYCAN:G09749 "KEGG GLYCAN" xref: Reaxys:6065186 "Reaxys Registry Number" is_a: CHEBI:55333 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62068 name: alpha-D-Rhap-(1->3)-alpha-D-Rhap def: "A glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position." [] synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha" RELATED [ChEBI:] synonym: "6-deoxy-3-O-(6-deoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rha-(1-3)-alpha-D-Rha" RELATED [ChEBI:] synonym: "3-O-(alpha-D-rhamnopyranosyl)-alpha-D-rhamnopyranose" RELATED [ChEBI:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-3-5(13)7(15)8(16)12(20-3)21-10-6(14)4(2)19-11(18)9(10)17/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQHWROCHCWOEOA-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:55333 relationship: has_role CHEBI:53000 [Term] id: CHEBI:63364 name: glycosylrhamnose derivative def: "A disaccharide derivative that is formally obtained from a glycosylrhamnose." [] synonym: "glycosylrhamnose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:55333 [Term] id: CHEBI:61785 name: 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnose def: "A glycosylrhamnose derivative consisting of alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl residue attached at the 3-position." [] synonym: "2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "3-O-(2,3,4-tri-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "6-deoxy-3-O-(6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl)-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C15H28O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O9/c1-6-8(16)11(9(17)14(18)22-6)24-15-13(21-5)12(20-4)10(19-3)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9+,10+,11+,12+,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXVQQCHCOKSZAH-PQDVBKLVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1898609 "PubMed citation" is_a: CHEBI:63364 [Term] id: CHEBI:59371 name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose def: "A glycosylrhamnose derivative consisting of alpha-L-rhamnopyranose having a 4-O-acetyl-2,3-di-O-methyl-alpha-L-galactopyranosyl residue attached at the 3-position." [] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "3-O-(4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranosyl)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-GPL-2 terminal disaccharide" RELATED [ChEBI:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp-(1->3)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "C16H28O10" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMCJDANIUEKGZ-DPZNFSIDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:63364 [Term] id: CHEBI:55406 name: beta-D-apiofuranosyl-(1->6)-D-glucopyranose def: "A disaccharide compound comprising a D-apiofuranosyl residue joined to D-glucopyranose via a beta-1,6-linkage." [] synonym: "6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->6)-beta-D-glucopyranoe" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRAAUGYJHQVNBA-SMALESJGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11363564 "Beilstein Registry Number" is_a: CHEBI:36233 [Term] id: CHEBI:59280 name: alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose def: "A disaccharide consisting of alpha-L-rhamnose and alpha-D-galactose linked via a 1->2 glycosidic bond." [] synonym: "2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rhap-(1->2)-alpha-D-Galp" RELATED [JCBN:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVRBXGIRFARR-QASCNTAFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9129157 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:47218 name: alpha-Kdo-(2->4)-alpha-Kdo def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage." [] synonym: "3-Dodo" RELATED [ChemIDplus:] synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo2" RELATED [ChEBI:] synonym: "3-Deoxyoctulosonic acid disaccharide" RELATED [ChemIDplus:] synonym: "3-Deoxy-D-manno-octulosonic acid disaccharide" RELATED [ChemIDplus:] synonym: "(Kdo)2" RELATED [KEGG GLYCAN:] synonym: "3-Deoxyoctulosonic acid-(alpha-2-4)-3-deoxyoctulosonic acid" RELATED [ChemIDplus:] synonym: "C16H26O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRIXLBAWSGGPTF-NNZUOWEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" xref: ChemIDplus:94722-74-4 "CAS Registry Number" xref: KEGG GLYCAN:G00846 "KEGG GLYCAN" is_a: CHEBI:36233 [Term] id: CHEBI:59291 name: alpha-Kdo-(2->8)-alpha-Kdo def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage." [] synonym: "alpha-D-Kdo-(2->8)-alpha-D-Kdo" RELATED [ChEBI:] synonym: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Kdo)2" RELATED [KEGG GLYCAN:] synonym: "C16H26O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O15/c17-3-7(20)11-10(23)6(19)2-16(31-11,14(26)27)29-4-8(21)12-9(22)5(18)1-15(28,30-12)13(24)25/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSEWYZAGVUQKLQ-NNZUOWEZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" xref: KEGG GLYCAN:G00970 "KEGG GLYCAN" xref: CiteXplore:14625588 "PubMed citation" xref: CiteXplore:19767317 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:59344 name: alpha-D-Ko-(2->4)-alpha-D-Kdo def: "A disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; forming part of the core structure of bacterial lipopolysaccharides." [] synonym: "Ko(2-4)Kdo" RELATED [ChEBI:] synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-4-O-D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "Ko-(2->4)-Kdo" RELATED [ChEBI:] synonym: "alpha-Ko-(2->4)-alpha-Kdo" RELATED [ChEBI:] synonym: "C16H26O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZSDTCNDYACQHT-BDRJEAPRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:59347 name: alpha-D-Kdo-(2->4)-alpha-D-Ko def: "A disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; found in core structure of bacterial lipopolysaccharides." [] synonym: "Kdo(2->4)Ko" RELATED [ChEBI:] synonym: "4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo(2-4)Ko" RELATED [ChEBI:] synonym: "C16H26O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUFBUVNSKCQBDP-XWYUPUFCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:59366 name: glycosylfucose is_a: CHEBI:36233 [Term] id: CHEBI:63359 name: glycosylfucose derivative def: "A disaccharide derivative that is formally obtained from a glycosylfucose." [] synonym: "glycosylfucose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:59366 [Term] id: CHEBI:59486 name: beta-D-Glcp-(1->4)-L-alpha-D-Hepp def: "A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose." [] synonym: "beta-D-Glc-(1->4)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "4-O-beta-D-glucopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glc-Hep" RELATED [ChEBI:] synonym: "C13H24O12" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O12/c14-1-3(16)10-11(7(19)8(20)12(22)24-10)25-13-9(21)6(18)5(17)4(2-15)23-13/h3-22H,1-2H2/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOVMZLJVKAQOLN-QTUPBYHYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:59488 name: L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp def: "A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by an alpha-(1->3)-linkage." [] synonym: "L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:] synonym: "Hep-Hep" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "C14H26O13" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXCLGNHLZMTTQJ-ZOULSWATSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:60213 name: beta-D-Gal-(1->3)-D-Ara def: "A disaccharide consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position." [] synonym: "beta-D-Galp-(1->3)-D-Arap" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-D-arabinose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-beta-D-galactopyranosyl-D-arabinopyranose" RELATED [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSXQXHMPBBNYRD-VGRCRPPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:1686723 "Beilstein Registry Number" is_a: CHEBI:36233 [Term] id: CHEBI:60806 name: gentobiose def: "A disaccharide consisting of two glucose units in a beta-(1->6) glycosidic linkage, found in some plant glycosides." [] synonym: "beta-D-glucopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->6)-D-Glcp" RELATED [ChEBI:] synonym: "beta-D-glucosyl-(1->6)-D-glucose" RELATED [ChEBI:] synonym: "amygdalose" RELATED [ChEBI:] synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [ChEBI:] synonym: "D-Glc(beta1->6)D-Glc" RELATED [ChEBI:] synonym: "beta-D-Glc-(1->6)-D-Glc" RELATED [JCBN:] synonym: "6-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-CQUJWQHSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7536675 "PubMed citation" xref: CiteXplore:4640505 "PubMed citation" xref: ChemIDplus:554-91-6 "CAS Registry Number" xref: Reaxys:4875396 "Reaxys Registry Number" is_a: CHEBI:36233 [Term] id: CHEBI:61569 name: alpha-3,4-dehydro-3,4,5-trideoxy-Kdo-(2->8)-alpha-Kdo def: "A disaccharide comprising an alpha-3,4-dehydro-3,4,5-trideoxy-Kdo residue joined via a (2->8)-linkage to 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo)" [] synonym: "3-deoxy-8-O-(3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24O13/c17-5-8(19)10-2-1-3-16(28-10,14(24)25)27-6-9(20)12-11(21)7(18)4-15(26,29-12)13(22)23/h1,3,7-12,17-21,26H,2,4-6H2,(H,22,23)(H,24,25)/t7-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJZTXGRNTZNXRB-KVJNCLLFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:61571 name: alpha-Kdo-(2->4)-alpha-Kdo-CH2OH def: "A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo-CH2OH) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl (Kdo) residue attached at the 4-position." [] synonym: "alpha-Kdo-(2->4)-alpha-Kdo-OH" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Kdo-(2->4)-alpha-Kdo-C1red" RELATED [ChEBI:] synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranose" RELATED [IUPAC:] synonym: "C16H28O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-16(30-12,14(25)26)28-9-2-15(27,5-19)29-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTXLJYLECXZCGC-VSHXQWHESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" is_a: CHEBI:36233 [Term] id: CHEBI:61716 name: alpha-Kdo-CH2OH-(2->4)-alpha-Kdo def: "A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position." [] synonym: "alpha-KdoC1red-(2->4)-alpha-Kdo" RELATED [ChEBI:] synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [IUPAC:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](CO)(C[C@@H](O)[C@H]1O)O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-15(5-19,29-12)28-9-2-16(27,14(25)26)30-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPWKDSPGIAMLLJ-VSHXQWHESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18272175 "PubMed citation" is_a: CHEBI:36233 relationship: has_role CHEBI:59132 [Term] id: CHEBI:27082 name: trehalose def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." [] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-MFAKQEFJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24407 is_a: CHEBI:36233 is_a: CHEBI:35436 [Term] id: CHEBI:16551 name: alpha,alpha-trehalose alt_id: CHEBI:22365 alt_id: CHEBI:15251 alt_id: CHEBI:10202 alt_id: CHEBI:12284 alt_id: CHEBI:12287 alt_id: CHEBI:12281 alt_id: CHEBI:46211 def: "A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon." [] synonym: "D-(+)-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "mycose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Trehalose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ergot sugar" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-Trehalose" EXACT [KEGG COMPOUND:] synonym: "Trehalose" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha'-Trehalose" RELATED [KEGG COMPOUND:] synonym: "TREHALOSE" RELATED [PDBeChem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:99-20-7 "CAS Registry Number" xref: Gmelin:2145829 "Gmelin Registry Number" xref: Beilstein:1292766 "Beilstein Registry Number" xref: ChemIDplus:99-20-7 "CAS Registry Number" xref: KEGG COMPOUND:99-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C01083 "KEGG COMPOUND" xref: PDBeChem:TRE "PDBeChem" is_a: CHEBI:22390 is_a: CHEBI:27082 [Term] id: CHEBI:39244 name: alpha,beta-trehalose def: "A trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration." [] synonym: "alpha-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-BTLHAWITSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1351187 "Beilstein Registry Number" xref: Beilstein:6572855 "Beilstein Registry Number" is_a: CHEBI:27082 is_a: CHEBI:22390 is_a: CHEBI:22798 [Term] id: CHEBI:39245 name: beta,beta-trehalose def: "A trehalose in which both glucose residues have beta-configuration at the anomeric carbon." [] synonym: "beta-D-glucopyranosyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-NCFXGAEVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1435358 "Beilstein Registry Number" is_a: CHEBI:27082 is_a: CHEBI:22798 [Term] id: CHEBI:63353 name: disaccharide derivative def: "A carbohydrate derivative that is formally obtained from a disaccharide." [] synonym: "disaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:36233 [Term] id: CHEBI:60162 name: alpha-D-Gal-(1->3)-alpha-D-Gal-OMe def: "A disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position." [] synonym: "methyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-OMe" RELATED [ChEBI:] synonym: "C13H24O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9-,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOKXHOIRHHAHDA-ZIKIEBHGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:4786729 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28061 is_a: CHEBI:25302 is_a: CHEBI:63353 [Term] id: CHEBI:63023 name: alpha-D-Gal-(1->4)-alpha-D-Gal-OMe def: "A methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position." [] synonym: "methyl alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->4)-alpha-D-galactosyl-OMe" RELATED [ChEBI:] synonym: "methyl alpha-D-galactosyl-(1->4)-alpha-D-galactoside" RELATED [ChEBI:] synonym: "methyl 4-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:] synonym: "Galalpha1-4Galalpha-OMe" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-alpha-D-Galp-OMe" RELATED [ChEBI:] synonym: "C13H24O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNIYFZSHCGBPP-OVGWDEKYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1435815 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:28061 is_a: CHEBI:63353 [Term] id: CHEBI:63025 name: alpha-D-Gal-(1->4)-beta-D-Gal-OEt def: "A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position." [] synonym: "ethyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-4Galbeta-OEt" RELATED [ChEBI:] synonym: "ethyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-OEt" RELATED [ChEBI:] synonym: "ethyl alpha-D-galactosyl-(1->4)-beta-D-galactoside" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-OEt" RELATED [ChEBI:] synonym: "C14H26O11" RELATED FORMULA [ChEBI:] synonym: "CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTBPXDPDLAKMMM-AGMWUUFMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5762078 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:24400 is_a: CHEBI:63353 [Term] id: CHEBI:62149 name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp4Me def: "A disaccharide derivative consisting of a 2-O-methylfucosyl residue joined by an alpha-(1->2)-linkage to a 4-O-methyl-beta-D-galactose." [] synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(6-deoxy-2-O-methyl-alpha-L-galactopyranosyl)-4-O-methyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "2-O-Me-alpha-L-Fucp-(1-2)-4-O-Me-beta-D-Galp" RELATED [ChEBI:] synonym: "C14H26O10" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O10/c1-5-7(16)8(17)12(21-3)14(22-5)24-11-9(18)10(20-2)6(4-15)23-13(11)19/h5-19H,4H2,1-3H3/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJQEDGEZWBUPY-SJSQHKLMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17087964 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:59470 name: alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me def: "A disaccharide derivative consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position." [] synonym: "2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "Mycobacterium leprae PGL-1 inner disaccharide" RELATED [ChEBI:] synonym: "6-deoxy-2-O-(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C15H28O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H28O9/c1-6-8(16)10(19-3)12(14(18)22-6)24-15-13(21-5)11(20-4)9(17)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPABGRBZXZVGRX-ACTSOFCJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9465158 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:60347 name: alpha-Kdo-(2->4)-alpha-Kdo-OAll def: "A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre." [] synonym: "alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:] synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "allyl 3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "C19H30O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)5-11(13(26)15(33-18)10(24)7-21)32-19(17(29)30)4-8(22)12(25)14(34-19)9(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCISNAXPTBLTKI-XRXFFOJZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:14625588 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:63353 [Term] id: CHEBI:60375 name: alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo def: "A disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage." [] synonym: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Kdo-(2->8)-alpha-D-7-O-Me-Kdo" RELATED [ChEBI:] synonym: "C17H28O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28O15/c1-29-9(13-11(23)6(19)2-16(28,31-13)14(24)25)5-30-17(15(26)27)3-7(20)10(22)12(32-17)8(21)4-18/h6-13,18-23,28H,2-5H2,1H3,(H,24,25)(H,26,27)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URILQKUPXBTKEH-PZTVSPKNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19665108 "PubMed citation" xref: CiteXplore:19767317 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:63353 [Term] id: CHEBI:60346 name: alpha-Kdo-(2->8)-alpha-Kdo-OAll def: "A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre." [] synonym: "allyl 3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:] synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:] synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VESXMBVWQITJIA-XRXFFOJZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11969612 "Beilstein Registry Number" xref: CiteXplore:14625588 "PubMed citation" relationship: has_role CHEBI:59132 is_a: CHEBI:63353 [Term] id: CHEBI:62359 name: beta-D-Galf-(1->3)-alpha-D-Manp-OMe def: "The methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose." [] synonym: "methyl beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 3-O-beta-D-galactofuranosyl-beta-D-mannopyranoside" RELATED [IUPAC:] synonym: "C13H24O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O11/c1-21-12-9(20)11(6(17)5(3-15)22-12)24-13-8(19)7(18)10(23-13)4(16)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJPKORZTWJPIRJ-DIKRJWEXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2426444 "PubMed citation" xref: Reaxys:5087879 "Reaxys Registry Number" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:28729 is_a: CHEBI:63353 [Term] id: CHEBI:62358 name: beta-D-Galf-(1->6)-alpha-D-Manp-OMe def: "The methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose." [] synonym: "methyl beta-D-galactopyranosyl-(1->6)-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 6-O-beta-D-galactofuranosyl-beta-D-mannopyranoside" RELATED [IUPAC:] synonym: "C13H24O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O11/c1-21-12-9(19)7(17)6(16)5(23-12)3-22-13-10(20)8(18)11(24-13)4(15)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTLGSVUBMBDCN-KUDKUMLUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:28729 is_a: CHEBI:63353 [Term] id: CHEBI:59465 name: beta-D-Glup3,6Me2-(1->4)-alpha-L-Rhap2,3-Me2 def: "A disaccharide derivative consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-dimethyl-alpha-D-arabino-hexosyl residue attached at the 4-position." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "Mycobacterium leprae PGL-1 outer disaccharide" RELATED [ChEBI:] synonym: "C16H30O10" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30O10/c1-7-11(13(22-4)14(23-5)15(19)24-7)26-16-10(18)12(21-3)9(17)8(25-16)6-20-2/h7-19H,6H2,1-5H3/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKQSBMMRFRSVRB-MOCMKUFQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9465158 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:16358 name: (R)-vicianin alt_id: CHEBI:356 alt_id: CHEBI:11013 alt_id: CHEBI:18708 def: "A disaccharide derivative that has formula C19H25NO10." [] synonym: "(2R)-[beta-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Vicianin" EXACT [KEGG COMPOUND:] synonym: "(R)-vicianin" EXACT [ChEBI:] synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYCJNDALLBNEG-HTSYZHAISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01870 "KEGG COMPOUND" xref: KEGG COMPOUND:155-57-7 "CAS Registry Number" is_a: CHEBI:24400 is_a: CHEBI:63353 [Term] id: CHEBI:59444 name: 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose def: "A disaccharide derivative consisting of 4-O-acetyl-2-O-methyl-alpha-L-fucose having a 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexosyl residue attached at the 3-position." [] synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "4-O-acetyl-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-fucopyranose" RELATED [IUPAC:] synonym: "4-O-acetyl-6-deoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "C16H28O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H28O9/c1-7-12(20-4)10(18)6-11(22-7)25-14-13(24-9(3)17)8(2)23-16(19)15(14)21-5/h7-8,10-16,18-19H,6H2,1-5H3/t7-,8+,10-,11-,12-,13-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMGBHLOWPDPUEJ-VTZKQNJQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1691978 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:59575 name: 3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose def: "A disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-Glcp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-Glc-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "C14H26O10" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O10/c1-5-11(8(16)9(17)13(19)22-5)24-14-10(18)12(21-3)7(15)6(23-14)4-20-2/h5-19H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11-,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCBHCOIGSRUNDB-XGLXEIPHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3080916 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:59365 name: 4-O-methyl-alpha-L-Rhap-(1->4)-2-O-methyl-alpha-L-Fucp def: "A disaccharide derivative consisting of 2-O-methyl-alpha-L-fucopyranose having a 4-O-methyl-alpha-L-rhamnopyranosyl residue attached at the 4-position." [] synonym: "alpha-L-Rhap4Me-(1->4)-alpha-L-Fucp2Me" RELATED [JCBN:] synonym: "4-O-(4-O-methyl-alpha-L-rhamnopyranosyl)-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-4-O-(6-deoxy-4-O-methyl-alpha-L-mannopyranosyl)-2-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-methyl-alpha-L-Rha-(1->4)-2-O-methyl-alpha-L-Fuc" RELATED [ChEBI:] synonym: "GPL-4 terminal disaccharide" RELATED [ChEBI:] synonym: "C14H26O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H26O9/c1-5-10(19-3)7(15)8(16)14(22-5)23-11-6(2)21-13(18)12(20-4)9(11)17/h5-18H,1-4H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBSDZLHHISPQFD-BRPGEPNHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:62050 name: 6-O-(trans-feruloyl)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose def: "A disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end." [] synonym: "4-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[6-O-(trans-feruloyl)-beta-D-galactopyranosyl]-(1->4)-D-galactopyranose" RELATED [ChEBI:] synonym: "Gal2F" RELATED [ChEBI:] synonym: "C22H30O14" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)24)3-5-14(25)33-8-13-15(26)16(27)19(30)22(35-13)36-20-12(7-23)34-21(31)18(29)17(20)28/h2-6,12-13,15-24,26-31H,7-8H2,1H3/b5-3+/t12-,13-,15+,16+,17-,18-,19-,20+,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMFJVMSODSNMGN-FMEUVLPYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15221383 "PubMed citation" xref: Reaxys:7085815 "Reaxys Registry Number" xref: CiteXplore:7805051 "PubMed citation" is_a: CHEBI:63353 [Term] id: CHEBI:63356 name: glycosyl glycoside derivative def: "A disaccharide derivative that is formally obtained from a glycosyl glycoside." [] synonym: "glycosyl glycoside derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:24407 [Term] id: CHEBI:45733 name: (5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside is_a: CHEBI:63356 [Term] id: CHEBI:62680 name: 4-nitrophenyl beta-sophoroside def: "A glycosyl glycoside derivative consisting of 4-nitrophenyl beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position." [] synonym: "Glc-(1->2)-Glc-phi-NO2" RELATED [ChEBI:] synonym: "p-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "p-nitrophenyl beta-sophoroside" RELATED [ChEBI:] synonym: "p-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside" RELATED [ChEBI:] synonym: "4-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside" RELATED [ChEBI:] synonym: "4-nitrophenyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "p-nitrophenyl sophoroside" RELATED [ChEBI:] synonym: "4-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H25NO13" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGWCYKZKLZNQQX-GSPJEIBNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3146022 "PubMed citation" xref: Reaxys:4894752 "Reaxys Registry Number" is_a: CHEBI:35716 is_a: CHEBI:63356 [Term] id: CHEBI:32525 name: trehalosamine def: "A glycosyl glycoside derivative that has formula C12H23NO10." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Trehalosamine" EXACT [ChemIDplus:] synonym: "Glcp-(1<->1)-alpha-D-GlcNp" RELATED [JCBN:] synonym: "2-Trehalosamine" RELATED [ChemIDplus:] synonym: "alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSVQUZOHQULZQP-OCEKCAHXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27208-79-3 "CAS Registry Number" is_a: CHEBI:63356 [Term] id: CHEBI:63358 name: glycosylfructose derivative def: "A disaccharide derivative that is formally obtained from a glycosylfructose." [] synonym: "glycosylfructose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:35378 [Term] id: CHEBI:63360 name: glycosylgalactose derivative def: "A disaccharide derivative that is formally obtained from a glycosylgalactose." [] synonym: "glycosylgalactose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:35317 [Term] id: CHEBI:63361 name: glycosylglucose derivative def: "A disaccharide derivative that is formally obtained from a glycosylglucose." [] synonym: "glycosylglucose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:24405 [Term] id: CHEBI:63362 name: glycosylmannose derivative def: "A disaccharide derivative that is formally obtained from a glycosylmannose." [] synonym: "glycosylmannose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:35318 [Term] id: CHEBI:62917 name: 2-O-acetyl-alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranose def: "A glycosylmannose derivative in which 2-O-acetyl-alpha-D-abequopyranose is linked alpha(1->3) to alpha-D-mannopyranose." [] synonym: "3-O-(2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24O10" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H24O10/c1-5-7(17)3-8(22-6(2)16)14(21-5)24-12-10(18)9(4-15)23-13(20)11(12)19/h5,7-15,17-20H,3-4H2,1-2H3/t5-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIJRVKUJEMLCMZ-OYPXQLPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21466285 "PubMed citation" is_a: CHEBI:63362 [Term] id: CHEBI:63363 name: glycosylpentose derivative def: "A disaccharide derivative that is formally obtained from a glycosylpentose." [] synonym: "glycosylpentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:35379 [Term] id: CHEBI:63365 name: glycosylxylose derivative def: "A disaccharide derivative that is formally obtained from a glycosylxylose." [] synonym: "glycosylxylose derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:35380 [Term] id: CHEBI:59259 name: 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylohexp-(1->3)-beta-L-Xylp def: "A glycosylxylose derivative that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri." [] synonym: "3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexopyranosyl-(1->3)-beta-L-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O14" RELATED FORMULA [ChEBI:] synonym: "COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLUIOQFQQEFOI-MUZJKTBQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:63365 [Term] id: CHEBI:63366 name: keto-disaccharide derivative def: "A disaccharide derivative that is a formally obtained from a keto-disaccharide." [] synonym: "keto-disaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63353 relationship: has_functional_parent CHEBI:24957 [Term] id: CHEBI:33922 name: sugar dianhydride def: "Cyclic products of condensation of two monosaccharide molecules with the elimination of two molecules of water." [] synonym: "sugar anhydride" RELATED [ChEBI:] synonym: "sugar dianhydrides" RELATED [ChEBI:] synonym: "sugar anhydrides" RELATED [ChEBI:] is_a: CHEBI:36233 [Term] id: CHEBI:17618 name: bis-D-fructose 2',1:2,1'-dianhydride alt_id: CHEBI:22895 alt_id: CHEBI:3123 alt_id: CHEBI:13915 def: "A sugar dianhydride that has formula C12H20O10." [] synonym: "Di-D-fructose 1,2'-2,1' dianhydride" RELATED [ChemIDplus:] synonym: "Difructose anhydride I" RELATED [KEGG COMPOUND:] synonym: "Bis-D-fructose 2',1:2,1'-dianhydride" EXACT [KEGG COMPOUND:] synonym: "C12H20O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@]2(CO[C@@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKOQIDXJOZQKIG-IYDDCBTQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3568-49-8 "CAS Registry Number" xref: Beilstein:29826 "Beilstein Registry Number" xref: KEGG COMPOUND:C04333 "KEGG COMPOUND" is_a: CHEBI:33922 [Term] id: CHEBI:4117 name: bis-alpha-D-fructofuranose 1,2':2,3'-dianhydride is_a: CHEBI:33922 [Term] id: CHEBI:24405 name: glycosylglucose synonym: "glycosylglucoses" RELATED [ChEBI:] is_a: CHEBI:36233 [Term] id: CHEBI:28784 name: primeverose alt_id: CHEBI:20687 alt_id: CHEBI:2224 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "6-O-beta-D-xylopyranosyl-D-glucose" RELATED [JCBN:] synonym: "beta-D-Xylp-(1->6)-D-Glc" RELATED [JCBN:] synonym: "6-O-beta-D-Xylopyranosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "Primeverose" EXACT [KEGG COMPOUND:] synonym: "beta-D-xylopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOPPYWGGTZVUFP-DLWPFLMGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:26531-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C08245 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:27522 name: rutinose alt_id: CHEBI:8924 alt_id: CHEBI:26586 def: "A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose." [] synonym: "rutinose" EXACT [UniProt:] synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-alpha-L-rhamnopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose" RELATED [IUPAC:] synonym: "Rutinose" EXACT [KEGG COMPOUND:] synonym: "C12H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVVGHDNPYGTYIT-BNXXONSGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20358178 "PubMed citation" xref: KEGG COMPOUND:90-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C08247 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:17057 name: cellobiose alt_id: CHEBI:3522 alt_id: CHEBI:13952 alt_id: CHEBI:23061 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "4-beta-D-glucopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cellobiose" RELATED [ChemIDplus:] synonym: "D-glucosyl-beta-(1-4)-D-glucose" RELATED [ChemIDplus:] synonym: "4-(beta-D-glucosido)-D-glucose" RELATED [ChemIDplus:] synonym: "4-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "cellose" RELATED [ChemIDplus:] synonym: "D-(+)-cellobiose" RELATED [ChemIDplus:] synonym: "Cellobiose" EXACT [KEGG COMPOUND:] synonym: "1-beta-D-Glucopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-CUHNMECISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292744 "Beilstein Registry Number" xref: ChemIDplus:528-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C00185 "KEGG COMPOUND" xref: NIST Chemistry WebBook:528-50-7 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:28676 name: alpha-cellobiose alt_id: CHEBI:22448 alt_id: CHEBI:10218 def: "A cellobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-MFRLZQSSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292751 "Beilstein Registry Number" xref: KEGG COMPOUND:C06421 "KEGG COMPOUND" is_a: CHEBI:17057 [Term] id: CHEBI:36217 name: beta-cellobiose alt_id: CHEBI:35462 alt_id: CHEBI:41353 alt_id: CHEBI:10358 alt_id: CHEBI:22836 def: "A cellobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CELLOBIOSE" RELATED [PDBeChem:] synonym: "beta-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QRZGKKJRSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1149290 "Gmelin Registry Number" xref: Beilstein:90840 "Beilstein Registry Number" xref: PDBeChem:CBI "PDBeChem" xref: KEGG COMPOUND:C06422 "KEGG COMPOUND" is_a: CHEBI:17057 [Term] id: CHEBI:28053 name: melibiose alt_id: CHEBI:25182 alt_id: CHEBI:6733 alt_id: CHEBI:60170 alt_id: CHEBI:20943 def: "A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose." [] synonym: "6-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "(Gal)1 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Gal-(1->6)-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->6)-D-glucose" RELATED [ChEBI:] synonym: "D-Melibiose" RELATED [ChemIDplus:] synonym: "Gal-alpha(1,6)Glc" RELATED [ChEBI:] synonym: "Melibiose" EXACT [KEGG COMPOUND:] synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-D-Glcp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-ABXHMFFYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:718021 "PubMed citation" xref: CiteXplore:3290105 "PubMed citation" xref: Gmelin:887780 "Gmelin Registry Number" xref: ChemIDplus:585-99-9 "CAS Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: Beilstein:1292781 "Beilstein Registry Number" xref: CiteXplore:17724458 "PubMed citation" xref: MetaCyc:MELIBIOSE "MetaCyc" xref: Reaxys:1292781 "Reaxys Registry Number" xref: CiteXplore:12797744 "PubMed citation" xref: KEGG GLYCAN:G01275 "KEGG GLYCAN" xref: CiteXplore:7524207 "PubMed citation" xref: CiteXplore:19846069 "PubMed citation" xref: KEGG COMPOUND:585-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C05402 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:61827 name: beta-melibiose def: "A melibiose that has beta-configuration at the anomeric hydroxy group." [] synonym: "Gal-alpha1-6-Glc-beta" RELATED [ChEBI:] synonym: "O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "6-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-ZZFZYMBESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:90862 "Reaxys Registry Number" xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:28053 [Term] id: CHEBI:28066 name: gentiobiose alt_id: CHEBI:24214 alt_id: CHEBI:5318 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentiobiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-CQUJWQHSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:554-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C08240 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:28189 name: isomaltose alt_id: CHEBI:6026 alt_id: CHEBI:24901 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Isomaltose" EXACT [KEGG COMPOUND:] synonym: "Brachiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRXSINWFIIFAE-YJOKQAJESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:499-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C00252 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:18411 name: laminarabiose alt_id: CHEBI:6363 alt_id: CHEBI:11747 def: "A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position." [] synonym: "beta-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "3-O-(beta-D-Glucopyranosyl)-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-Glc-(1->3)-D-Glc" RELATED [ChEBI:] synonym: "Laminarabiose" EXACT [ChemIDplus:] synonym: "beta-D-glucosyl-(1->3)-D-glucose" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->3)-D-Glcp" RELATED [ChEBI:] synonym: "betaGlcbeta(1-3)Glc" RELATED [ChEBI:] synonym: "Laminaribiose" RELATED [ChemIDplus:] synonym: "laminarabiose" EXACT [UniProt:] synonym: "Laminaribiose" RELATED [KEGG COMPOUND:] synonym: "Laminariaceae" RELATED [KEGG COMPOUND:] synonym: "3-beta-D-Glucosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-LCOYTZNXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34980-39-7 "CAS Registry Number" xref: Beilstein:1292730 "Beilstein Registry Number" xref: KEGG COMPOUND:C02048 "KEGG COMPOUND" xref: KEGG COMPOUND:34980-39-7 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:61110 name: alpha-D-Glcp-(1->3)-beta-D-Glcp def: "A laminarabiose having beta-configuration at the reducing end anomeric centre." [] synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "3-O-alpha-D-glucosyl-beta-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-glucosyl-(1->3)-beta-D-glucose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-TZFDJWQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19856369 "PubMed citation" is_a: CHEBI:18411 [Term] id: CHEBI:17716 name: lactose alt_id: CHEBI:27755 alt_id: CHEBI:22460 alt_id: CHEBI:25005 alt_id: CHEBI:14497 alt_id: CHEBI:22760 alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:613009 def: "A disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] synonym: "(Gal)1 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "Lac" RELATED [JCBN:] synonym: "milk sugar" RELATED [NIST Chemistry WebBook:] synonym: "Milchzucker" RELATED [ChEBI:] synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "Laktose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-lactose" RELATED [NIST Chemistry WebBook:] synonym: "Laktobiose" RELATED [ChEBI:] synonym: "beta-Gal1,4-Glc" RELATED [ChEBI:] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "D-lactose" RELATED [ChemIDplus:] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "Galbeta1-4-Glc" RELATED [ChEBI:] synonym: "lactobiose" RELATED [NIST Chemistry WebBook:] synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QKKXKWKRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17329833 "PubMed citation" xref: CiteXplore:20873837 "PubMed citation" xref: CiteXplore:20961532 "PubMed citation" xref: KEGG GLYCAN:G10504 "KEGG GLYCAN" xref: Reaxys:1292745 "Reaxys Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:1292745 "PubMed citation" xref: CiteXplore:21403918 "PubMed citation" xref: CiteXplore:20503067 "PubMed citation" xref: CiteXplore:2456994 "PubMed citation" xref: CiteXplore:6194884 "PubMed citation" xref: CiteXplore:2432147 "PubMed citation" xref: CiteXplore:7574700 "PubMed citation" xref: KEGG COMPOUND:C00243 "KEGG COMPOUND" xref: CiteXplore:20094999 "PubMed citation" xref: CiteXplore:20699559 "PubMed citation" xref: Beilstein:1292745 "Beilstein Registry Number" xref: CiteXplore:19846069 "PubMed citation" xref: CiteXplore:18300214 "PubMed citation" xref: NIST Chemistry WebBook:63-42-3 "CAS Registry Number" xref: ChemIDplus:63-42-3 "CAS Registry Number" xref: Gmelin:882872 "Gmelin Registry Number" xref: ChEMBL:19053747 "PubMed citation" is_a: CHEBI:24405 [Term] id: CHEBI:55481 name: lactobionic acid def: "A disaccharide formed between beta-D-galactose and D-gluconic acid." [] synonym: "4-(beta-D-Galactosido)-D-gluconic acid" RELATED [ChemIDplus:] synonym: "4-O-beta-D-galactopyranosyl-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O12" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYTUSYBCFIZPBE-AMTLMPIISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:96-82-2 "CAS Registry Number" is_a: CHEBI:24405 relationship: has_role CHEBI:22586 relationship: has_functional_parent CHEBI:17716 [Term] id: CHEBI:36219 name: alpha-lactose alt_id: CHEBI:43627 alt_id: CHEBI:6353 alt_id: CHEBI:35461 def: "The alpha-anomer of lactose." [] synonym: "4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "LACTOSE" RELATED [PDBeChem:] synonym: "Lactose" RELATED [KEGG COMPOUND:] synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Milk sugar" RELATED [KEGG COMPOUND:] synonym: "Anhydrous lactose" RELATED [KEGG COMPOUND:] synonym: "alpha-Lactose" EXACT [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-XLOQQCSPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2432147 "PubMed citation" xref: Beilstein:5758726 "Beilstein Registry Number" xref: Beilstein:90842 "Beilstein Registry Number" xref: PDBeChem:LBT "PDBeChem" xref: KEGG COMPOUND:C00243 "KEGG COMPOUND" is_a: CHEBI:17716 [Term] id: CHEBI:36218 name: beta-lactose alt_id: CHEBI:22846 alt_id: CHEBI:43665 alt_id: CHEBI:10428 alt_id: CHEBI:35463 def: "The beta-anomer of lactose." [] synonym: "4-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "LACTOSE" RELATED [PDBeChem:] synonym: "beta-Lactose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Lactose" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-DCSYEGIMSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:342369 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5965-66-2 "CAS Registry Number" xref: Beilstein:90841 "Beilstein Registry Number" xref: ChEMBL:177092 "ChEMBL COMPOUND" xref: ChemIDplus:5965-66-2 "CAS Registry Number" xref: PDBeChem:LAT "PDBeChem" xref: KEGG COMPOUND:C01970 "KEGG COMPOUND" xref: KEGG COMPOUND:5965-66-2 "CAS Registry Number" is_a: CHEBI:17716 [Term] id: CHEBI:610092 name: beta-D-Gal-(1->4)-beta-D-Glc-OMe alt_id: CHEBI:42032 def: "A methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position." [] synonym: "methyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl-beta-D-lactoside" RELATED [ChemIDplus:] synonym: "Methyl lactoside" RELATED [ChemIDplus:] synonym: "methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "Methyl-beta-lactoside" RELATED [ChemIDplus:] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-OMe" RELATED [ChEBI:] synonym: "C13H24O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNIYFZSHCGBPP-ABBMIVAOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: ChemIDplus:7216-69-5 "CAS Registry Number" xref: Beilstein:91334 "Beilstein Registry Number" xref: PDBeChem:DR5 "PDBeChem" relationship: has_functional_parent CHEBI:36218 is_a: CHEBI:25302 [Term] id: CHEBI:36229 name: allolactose def: "A glycosylglucose that has formula C12H22O11." [] synonym: "beta-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-D-Glcp" RELATED [IUPAC:] synonym: "6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "allolactose" EXACT [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-VDGMBKLFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292777 "Beilstein Registry Number" xref: ChemIDplus:645-03-4 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:36230 name: beta-allolactose def: "An allolactose that has formula C12H22O11." [] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Glcp" RELATED [IUPAC:] synonym: "6-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-VHBGUFLRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4297671 "Beilstein Registry Number" is_a: CHEBI:36229 [Term] id: CHEBI:36231 name: alpha-allolactose def: "An allolactose that has formula C12H22O11." [] synonym: "6-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-HPMVBDDHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36229 [Term] id: CHEBI:7570 name: nigerose def: "A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and an alpha-D-glucosyl residue attached at the 3-position." [] synonym: "Sakebiose" RELATED [KEGG COMPOUND:] synonym: "3-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "nigerose" EXACT [UniProt:] synonym: "Nigerose" EXACT [KEGG COMPOUND:] synonym: "alpha-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "alpha-D-Glup-(1->3)-D-Glup" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-NSYYTRPSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21808968 "PubMed citation" xref: CiteXplore:2526680 "PubMed citation" xref: Wikipedia:Nigerose "Wikipedia" xref: CiteXplore:15511231 "PubMed citation" xref: CiteXplore:20493171 "PubMed citation" xref: MetaCyc:3-BETA-D-GLUCOSYLGLUCOSE "MetaCyc" xref: Reaxys:1292732 "Reaxys Registry Number" xref: CiteXplore:21927828 "PubMed citation" xref: KEGG COMPOUND:C01518 "KEGG COMPOUND" xref: KEGG COMPOUND:497-48-3 "CAS Registry Number" xref: CiteXplore:22277537 "PubMed citation" xref: CiteXplore:20502833 "PubMed citation" is_a: CHEBI:24405 [Term] id: CHEBI:16405 name: 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose alt_id: CHEBI:12199 alt_id: CHEBI:2219 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Primeverose" RELATED [KEGG COMPOUND:] synonym: "6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNRIDLOTGRNML-IGQSMMPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11535 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:16177 name: vicianose alt_id: CHEBI:27286 alt_id: CHEBI:9975 alt_id: CHEBI:15308 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-alpha-L-arabinopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Vicianose" EXACT [KEGG COMPOUND:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNRIDLOTGRNML-ULAALWPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14116-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01625 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:1230 name: sophorose def: "A glycosylglucose that has formula C12H22O11." [] synonym: "Sophorose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "2-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZDOWFGHCNHPQD-VNNZMYODSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08250 "KEGG COMPOUND" xref: KEGG COMPOUND:534-46-3 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:33020 name: kojibiose alt_id: CHEBI:58653 alt_id: CHEBI:30995 alt_id: CHEBI:11480 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "kojibiose" EXACT [UniProt:] synonym: "2-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "2-O-alpha-D-Glucopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "alpha-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZDOWFGHCNHPQD-OQPGPFOOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:93816 "Reaxys Registry Number" xref: ChemIDplus:2140-29-6 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:60563 name: D-alpha-D-Hepp-(1->6)-beta-D-Glcp def: "A glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665." [] synonym: "D-alpha-D-Hep-(1->6)-beta-D-Glc" RELATED [ChEBI:] synonym: "D-glycero-alpha-D-manno-heptosyl-(1->6)-beta-D-glucose" RELATED [ChEBI:] synonym: "6-O-D-glycero-alpha-D-manno-heptopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O12/c14-1-3(15)11-8(19)7(18)10(21)13(25-11)23-2-4-5(16)6(17)9(20)12(22)24-4/h3-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11-,12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIJSCBWJYZFUTI-SEWDUDBHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9234768 "PubMed citation" is_a: CHEBI:24405 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61606 name: alpha-L-Rhap-(1->6)-D-Glcp def: "A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose." [] synonym: "Rutin" RELATED [KEGG GLYCAN:] synonym: "6-O-(alpha-L-rhamnopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->6)-D-Glc" RELATED [ChEBI:] synonym: "(Glc)1 (LRha)1" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->6)-D-glucopyranose" RELATED [IUPAC:] synonym: "Nicotiflorin" RELATED [KEGG GLYCAN:] synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->6)-D-glucose" RELATED [ChEBI:] synonym: "Mabioside" RELATED [KEGG GLYCAN:] synonym: "Rutinoside" RELATED [KEGG GLYCAN:] synonym: "Rutinose" RELATED [KEGG GLYCAN:] synonym: "Hesperidin" RELATED [KEGG GLYCAN:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVVGHDNPYGTYIT-ROUHPGRKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1368309 "PubMed citation" xref: KEGG GLYCAN:G00283 "KEGG GLYCAN" xref: Reaxys:1433334 "Reaxys Registry Number" xref: CiteXplore:2279247 "PubMed citation" is_a: CHEBI:24405 [Term] id: CHEBI:64351 name: beta-D-Manp-(1->4)-D-Glcp def: "A glycosylglucose formed by a beta-(1->4)-linkage between D-mannose and D-glucose." [] synonym: "beta-D-mannosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "4-O-beta-D-mannopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Glc)1 (Man)1" RELATED [KEGG GLYCAN:] synonym: "Manbeta1->4Glc" RELATED [ChEBI:] synonym: "beta-D-Man-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-OKIQBEFVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1292746 "Reaxys Registry Number" xref: KEGG GLYCAN:G01047 "KEGG GLYCAN" xref: SUBMITTER:21539815 "PubMed citation" is_a: CHEBI:24405 [Term] id: CHEBI:24407 name: glycosyl glycoside synonym: "glycosyl glycoside" EXACT [ChEBI:] synonym: "glycosyl glycosides" RELATED [ChEBI:] is_a: CHEBI:36233 is_a: CHEBI:24400 [Term] id: CHEBI:16751 name: inulobiose alt_id: CHEBI:24855 alt_id: CHEBI:14459 alt_id: CHEBI:57881 alt_id: CHEBI:5943 def: "A glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage." [] synonym: "1-O-beta-D-fructofuranosyl-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "inulobiose" EXACT [UniProt:] synonym: "D-fructosyl-2,1-alpha-D-fructose" RELATED [IUBMB:] synonym: "beta-D-fructofuranosyl-(2->1)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-beta-D-Fructo-furanosyl-D-fructose" RELATED [ChemIDplus:] synonym: "Inulobiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOHYVFWWTVNXTP-QPEGTHMASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01711 "KEGG COMPOUND" xref: KEGG COMPOUND:470-58-6 "CAS Registry Number" is_a: CHEBI:24407 [Term] id: CHEBI:17992 name: sucrose alt_id: CHEBI:45795 alt_id: CHEBI:26812 alt_id: CHEBI:15128 alt_id: CHEBI:9314 def: "Sucrose is a disaccharide formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." [] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Sacharose" RELATED [ChEBI:] synonym: "White sugar" RELATED [HMDB:] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "sacarosa" RELATED [ChEBI:] synonym: "table sugar" RELATED [ChemIDplus:] synonym: "SUCROSE" EXACT [PDBeChem:] synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "Cane sugar" RELATED [KEGG COMPOUND:] synonym: "Saccharose" RELATED [KEGG COMPOUND:] synonym: "Sucrose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:57-50-1 "CAS Registry Number" xref: CiteXplore:17439666 "PubMed citation" xref: ChEMBL:519617 "ChEMBL COMPOUND" xref: Reaxys:90825 "Reaxys Registry Number" xref: Gmelin:97695 "Gmelin Registry Number" xref: HMDB:HMDB00258 "HMDB" xref: DrugBank:DB02772 "DrugBank" xref: MetaCyc:SUCROSE "MetaCyc" xref: Beilstein:90825 "Beilstein Registry Number" xref: Wikipedia:Sucrose "Wikipedia" xref: Reaxys:1435311 "Reaxys Registry Number" xref: KEGG DRUG:D00025 "KEGG DRUG" xref: KEGG GLYCAN:G00370 "KEGG GLYCAN" xref: PDBeChem:SUC "PDBeChem" xref: ChemIDplus:57-50-1 "CAS Registry Number" xref: KEGG COMPOUND:57-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C00089 "KEGG COMPOUND" is_a: CHEBI:24407 relationship: has_role CHEBI:26619 [Term] id: CHEBI:17164 name: stachyose alt_id: CHEBI:26749 alt_id: CHEBI:15105 alt_id: CHEBI:9248 def: "An O-glycosylglycoside consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose." [] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "Stachyose" EXACT [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQZIYBXSHAGNOE-XNSRJBNMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8528153 "PubMed citation" xref: CiteXplore:10334866 "PubMed citation" xref: CiteXplore:8479952 "PubMed citation" xref: ChEMBL:1148754 "ChEMBL COMPOUND" xref: Reaxys:74246 "Reaxys Registry Number" xref: Reaxys:1445746 "Reaxys Registry Number" xref: ChemIDplus:470-55-3 "CAS Registry Number" xref: CiteXplore:21421343 "PubMed citation" xref: CiteXplore:16656948 "PubMed citation" xref: CiteXplore:12801075 "PubMed citation" xref: CiteXplore:9629861 "PubMed citation" xref: KEGG GLYCAN:G00278 "KEGG GLYCAN" xref: CiteXplore:16658766 "PubMed citation" xref: CiteXplore:16666190 "PubMed citation" xref: CiteXplore:10652123 "PubMed citation" xref: CiteXplore:16668659 "PubMed citation" xref: CiteXplore:11789231 "PubMed citation" xref: CiteXplore:1255266 "PubMed citation" xref: CiteXplore:7524207 "PubMed citation" xref: Reaxys:1696669 "Reaxys Registry Number" xref: CiteXplore:18970754 "PubMed citation" xref: KEGG COMPOUND:C01613 "KEGG COMPOUND" xref: KEGG COMPOUND:470-55-3 "CAS Registry Number" xref: KEGG COMPOUND:10094-58-3 "CAS Registry Number" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:17992 is_a: CHEBI:50126 [Term] id: CHEBI:64833 name: 6-kestotriose def: "A trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose via a beta-(2->6)-linkage." [] synonym: "6-kestose" RELATED [SUBMITTER:] synonym: "beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Fruf)2 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODEHMIGXGLNAKK-OESPXIITSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:6-KESTOSE "MetaCyc" xref: KEGG GLYCAN:G02540 "KEGG GLYCAN" xref: Reaxys:64012 "Reaxys Registry Number" xref: ChemIDplus:562-68-5 "CAS Registry Number" is_a: CHEBI:27150 is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:17992 [Term] id: CHEBI:64835 name: 1,6-kestotetraose def: "A branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6." [] synonym: "(Fruf)3 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-fructofuranosyl-(2->1)-[beta-D-fructofuranosyl-(2->6)]-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "bifurcose" RELATED [MetaCyc:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMYFQTWHKPSUDE-DLQNOBSRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20828870 "PubMed citation" xref: SUBMITTER:BIFURCOSE "MetaCyc" xref: Reaxys:4834573 "Reaxys Registry Number" xref: CiteXplore:21196473 "PubMed citation" xref: CiteXplore:9009230 "PubMed citation" xref: CiteXplore:IND20501110 "Agricola citation" xref: CiteXplore:1473106 "PubMed citation" xref: CiteXplore:16652946 "PubMed citation" xref: CiteXplore:1797396 "PubMed citation" xref: CiteXplore:12231699 "PubMed citation" xref: CiteXplore:19860446 "PubMed citation" xref: KEGG GLYCAN:G03300 "KEGG GLYCAN" is_a: CHEBI:50126 is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:17992 [Term] id: CHEBI:64836 name: 6,6-kestotetraose def: "A linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue." [] synonym: "beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Fruf)3 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-29)20(38)15(33)11(44-24)4-40-23(6-28)19(37)14(32)10(43-23)3-39-22(5-27)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLSNVZYFDBPHML-DLQNOBSRSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9550 "MetaCyc" xref: KEGG GLYCAN:G11550 "KEGG GLYCAN" is_a: CHEBI:50126 is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:17992 [Term] id: CHEBI:17429 name: 3-ketosucrose alt_id: CHEBI:1569 alt_id: CHEBI:19994 alt_id: CHEBI:11775 alt_id: CHEBI:20099 alt_id: CHEBI:64680 alt_id: CHEBI:1484 def: "A glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group." [] synonym: "beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxosucrose" RELATED [ChemIDplus:] synonym: "3'-ketosucrose" RELATED [MetaCyc:] synonym: "3-Ketosucrose" EXACT [KEGG COMPOUND:] synonym: "3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUKZGOBWGGOLIQ-QRDRGOPVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6038493 "PubMed citation" xref: ChemIDplus:1883-12-1 "CAS Registry Number" xref: MetaCyc:CPD-384 "MetaCyc" xref: CiteXplore:9210346 "PubMed citation" xref: CiteXplore:8180983 "PubMed citation" xref: CiteXplore:13960188 "PubMed citation" xref: CiteXplore:7546608 "PubMed citation" xref: KEGG COMPOUND:C05731 "KEGG COMPOUND" xref: KEGG COMPOUND:1883-12-1 "CAS Registry Number" xref: SUBMITTER:CPD-384 "MetaCyc" is_a: CHEBI:24407 is_a: CHEBI:24957 [Term] id: CHEBI:18260 name: alpha-D-aldosyl beta-D-fructoside alt_id: CHEBI:12303 alt_id: CHEBI:22370 alt_id: CHEBI:12304 alt_id: CHEBI:10228 synonym: "alpha-D-aldosyl beta-D-fructosides" RELATED [ChEBI:] synonym: "alpha-D-aldosyl beta-D-fructoside" EXACT [UniProt:] synonym: "alpha-D-Aldosyl beta-D-fructoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04219 "KEGG COMPOUND" is_a: CHEBI:24111 is_a: CHEBI:24407 [Term] id: CHEBI:51833 name: beta-D-fructofuranosyl alpha-D-mannopyranoside def: "A glycosyl glycoside that has formula C12H22O11." [] synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside" RELATED [IUBMB:] synonym: "mannosylfructose" RELATED [IUBMB:] synonym: "Mannosucrose" RELATED [ChemIDplus:] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMRCDWAGMRECN-VJRJJCRKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7977797 "Beilstein Registry Number" xref: ChemIDplus:79324-70-2 "CAS Registry Number" is_a: CHEBI:24407 [Term] id: CHEBI:55511 name: 3-keto-alpha,alpha-trehalose def: "A keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position." [] synonym: "3-Oxotrehalose" RELATED [ChemIDplus:] synonym: "3-Ketotrehalose" RELATED [ChemIDplus:] synonym: "alpha-D-ribo-hexopyranosyl-3-ulose alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-7,9-17,19-20H,1-2H2/t3-,4-,5-,6-,7+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWDAEQLSLJPBCR-RMHOUTLUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24885-76-5 "CAS Registry Number" is_a: CHEBI:24957 is_a: CHEBI:24407 [Term] id: CHEBI:24957 name: keto-disaccharide is_a: CHEBI:36233 [Term] id: CHEBI:27571 name: 3'-ketolactose alt_id: CHEBI:1567 alt_id: CHEBI:20097 def: "A keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone." [] synonym: "3'-dehydro-beta-D-galactosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-xylo-hexopyranosyl-3-ulose-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "3-ketolactose" RELATED [KEGG COMPOUND:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKKHTABTHSUDBP-WMIWJMKMSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB01030 "HMDB" xref: CiteXplore:1525786 "PubMed citation" xref: MetaCyc:3-KETOLACTOSE "MetaCyc" xref: KEGG GLYCAN:G10531 "KEGG GLYCAN" xref: Reaxys:1690719 "Reaxys Registry Number" xref: KEGG COMPOUND:C05403 "KEGG COMPOUND" is_a: CHEBI:24957 [Term] id: CHEBI:35317 name: glycosylgalactose is_a: CHEBI:36233 [Term] id: CHEBI:22423 name: alpha-L-fucosyl-(1->2)-D-galactose def: "A glycosylgalactose that has formula C12H22O10." [] synonym: "alpha-L-fucosyl-(1,2)-D-galactose" RELATED [ChEBI:] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEBASLZIGFWEU-YYXBYDBJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35317 [Term] id: CHEBI:62857 name: alpha-L-Fucp-(1->2)-D-Galp def: "A glycosylgalactose consisting of D-galactose having an alpha-L-fucosyl residue attached at the 2-position." [] synonym: "Fucalpha1-2Gal" RELATED [ChEBI:] synonym: "2-O-alpha-L-fucopyranosyl-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-D-Gal" RELATED [ChEBI:] synonym: "(Gal)1 (LFuc)1" RELATED [KEGG GLYCAN:] synonym: "alpha-L-fucopyranosyl-(1->2)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVRBXGIRFARR-QEOJKCTASA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1687052 "Reaxys Registry Number" xref: CiteXplore:16133833 "PubMed citation" xref: KEGG GLYCAN:G00291 "KEGG GLYCAN" xref: CiteXplore:1591768 "PubMed citation" is_a: CHEBI:22423 [Term] id: CHEBI:61529 name: alpha-L-Fucp-(1->2)-beta-D-Galp def: "A glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position." [] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Fucp-(1->2)-beta-Galp" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "alphaFuc(1-2)betaGal" RELATED [ChEBI:] synonym: "H antigen disaccharide" RELATED [ChEBI:] synonym: "blood group antigen H" RELATED [ChEBI:] synonym: "H disaccharide" RELATED [ChEBI:] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-Fuc-(1->2)-beta-Gal" RELATED [ChEBI:] synonym: "Fucalpha-1->2Galbeta" RELATED [ChEBI:] synonym: "2-O-alpha-L-fucopyranosyl-beta-D-galactose" RELATED [ChEBI:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVRBXGIRFARR-URMRTOKHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1609521 "PubMed citation" xref: CiteXplore:1591768 "PubMed citation" xref: Reaxys:1290803 "Reaxys Registry Number" xref: CiteXplore:7531759 "PubMed citation" is_a: CHEBI:62857 [Term] id: CHEBI:36226 name: beta-D-galactopyranosyl-(1->4)-D-galactopyranose def: "A glycosylgalactose comprising two galactose units joined via an beta-(1->4) linkage." [] synonym: "beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "Gal(beta1-4)Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-HEJLOQJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8180988 "PubMed citation" xref: CiteXplore:10988247 "PubMed citation" xref: Beilstein:1292748 "Beilstein Registry Number" xref: CiteXplore:12694540 "PubMed citation" xref: CiteXplore:8529225 "PubMed citation" xref: Reaxys:1292748 "Reaxys Registry Number" is_a: CHEBI:35317 [Term] id: CHEBI:41034 name: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose alt_id: CHEBI:41028 alt_id: CHEBI:36225 def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." [] synonym: "GALACTOBIOSE" RELATED [PDBeChem:] synonym: "4-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Galp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-WWZHPTPQSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:B2G "PDBeChem" xref: Beilstein:1292756 "Beilstein Registry Number" is_a: CHEBI:36226 [Term] id: CHEBI:36227 name: beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Galp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-RIGQTLCVSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1625921 "Gmelin Registry Number" is_a: CHEBI:36226 [Term] id: CHEBI:4808 name: epimelibiose def: "A glycosylgalactose that has formula C12H22O11." [] synonym: "Epimelibiose" EXACT [KEGG COMPOUND:] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-OVEBFGLASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1435368 "Beilstein Registry Number" xref: KEGG COMPOUND:C05400 "KEGG COMPOUND" is_a: CHEBI:35317 [Term] id: CHEBI:53651 name: alpha-D-galactosyl-(1->3)-D-galactose alt_id: CHEBI:62083 def: "A glycosylgalactose comprising two galactose units joined via an alpha-(1->3) linkage." [] synonym: "Gal-alpha1,3-Gal" RELATED [ChEBI:] synonym: "(Gal)2" RELATED [KEGG GLYCAN:] synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha,3Gal" RELATED [ChEBI:] synonym: "Galalpha1-3Gal" RELATED [ChEBI:] synonym: "Gal(alpha1-3)Gal" RELATED [ChEBI:] synonym: "galactose-alpha-1,3-galactose" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-D-Galp" RELATED [ChEBI:] synonym: "Gal-alpha(1,3)Gal" RELATED [ChEBI:] synonym: "3-O-alpha-D-Galactopyranosyl-D-galactose" RELATED [IUPAC:] synonym: "Galalpha1,3Gal" RELATED [ChEBI:] synonym: "dialphaGal" RELATED [ChEBI:] synonym: "Bdi" RELATED [ChEBI:] synonym: "galactose-alpha-(1,3)-galactose" RELATED [ChEBI:] synonym: "human blood group type B linear epitope" RELATED [ChEBI:] synonym: "Bdi-epitope" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-D-galactose" EXACT [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-SDOYDPJRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2410529 "PubMed citation" xref: CiteXplore:10839120 "PubMed citation" xref: CiteXplore:7438134 "PubMed citation" xref: CiteXplore:10988247 "PubMed citation" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:10355731 "PubMed citation" xref: CiteXplore:11055406 "PubMed citation" xref: Reaxys:1435319 "Reaxys Registry Number" xref: KEGG GLYCAN:G00406 "KEGG GLYCAN" xref: CiteXplore:10642605 "PubMed citation" xref: CiteXplore:19070355 "PubMed citation" xref: CiteXplore:7688662 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:8279016 "PubMed citation" xref: CiteXplore:21496117 "PubMed citation" xref: CiteXplore:14631106 "PubMed citation" xref: CiteXplore:12626386 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:17724458 "PubMed citation" xref: CiteXplore:7595205 "PubMed citation" xref: CiteXplore:9038265 "PubMed citation" xref: CiteXplore:10503783 "PubMed citation" xref: CiteXplore:10096519 "PubMed citation" xref: CiteXplore:7524207 "PubMed citation" xref: CiteXplore:1372543 "PubMed citation" xref: CiteXplore:9068006 "PubMed citation" is_a: CHEBI:35317 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60180 name: alpha-D-galactosyl-(1->3)-alpha-D-galactose def: "The alpha-anomer of alpha-D-galactosyl-(1->3)-D-galactose." [] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-TXYCDVDISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1435324 "Beilstein Registry Number" relationship: has_role CHEBI:53000 is_a: CHEBI:53651 [Term] id: CHEBI:62330 name: alpha-D-Galp-(1->3)-beta-D-Galp def: "A glycosylgalactose that consists of beta-D-galactose having an alpha-D-galactosyl residue at the 3-position." [] synonym: "3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alphaGal(1->3)betaGal" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGal1-3betaGal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-VZGRRIPQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1625914 "Reaxys Registry Number" xref: CiteXplore:7438134 "PubMed citation" xref: CiteXplore:9806390 "PubMed citation" xref: CiteXplore:10629950 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:53651 [Term] id: CHEBI:59432 name: alpha-D-galactosyl-(1->2)-D-galactose def: "A glycosylgalactose comprising two D-galactose units joined via an alpha-(1->2) linkage." [] synonym: "alpha-Gal-(1->2)-Gal" RELATED [ChEBI:] synonym: "Gal-alpha1,2-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->2)-D-galactose" EXACT [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->2)-D-Gal" RELATED [ChEBI:] synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->2)-D-Galp" RELATED [ChEBI:] synonym: "(Gal)2" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-JZSVMVJISA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5758734 "Reaxys Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: KEGG GLYCAN:G00847 "KEGG GLYCAN" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:9038265 "PubMed citation" xref: Beilstein:5758734 "Beilstein Registry Number" xref: CiteXplore:10795813 "PubMed citation" is_a: CHEBI:35317 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60179 name: alpha-D-galactosyl-(1->2)-alpha-D-galactose def: "An alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has alpha-configuration." [] synonym: "2-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-2Galalpha" RELATED [ChEBI:] synonym: "Galalpha1->2Galalpha" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->2)-alpha-D-Galp" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->2)-alpha-D-Gal" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-OBXYLZGFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4845053 "Beilstein Registry Number" relationship: has_role CHEBI:53000 is_a: CHEBI:59432 [Term] id: CHEBI:64527 name: alpha-D-galactosyl-(1->2)-beta-D-galactose def: "An alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has beta-configuration." [] synonym: "Galalpha1-2Galbeta" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->2)-beta-D-Galp" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "2-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-WSWWMNSNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4845052 "Reaxys Registry Number" xref: CiteXplore:12626386 "PubMed citation" is_a: CHEBI:59432 [Term] id: CHEBI:59578 name: alpha-D-Galp-(1->6)-D-Galp def: "A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position." [] synonym: "alpha-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "6-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-Gal-(1-6)-Gal" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-BQYJSGCXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292779 "Beilstein Registry Number" xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:35317 [Term] id: CHEBI:546808 name: alpha-D-Gal-(1->4)-D-Gal def: "A glycosylgalactose consisting of D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position." [] synonym: "alpha-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:] synonym: "4-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:] synonym: "Galalpha1-4Gal" RELATED [ChEBI:] synonym: "alpha-Gal-(1->4)-Gal" RELATED [ChEBI:] synonym: "Galalpha1,4-Gal" RELATED [ChEBI:] synonym: "alpha-(1->4)-galactobiose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-OEBXJAKGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:17006649 "PubMed citation" xref: CiteXplore:12626386 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:1435332 "Reaxys Registry Number" xref: Beilstein:1435332 "Beilstein Registry Number" is_a: CHEBI:35317 [Term] id: CHEBI:59314 name: alpha-D-Galp-(1->4)-beta-D-Galp def: "A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 4-position via an alpha-linkage." [] synonym: "alpha-Gal-(1->4)-beta-Gal" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGal(1->4)betaGal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-Gal-(1->4)-Gal" RELATED [ChEBI:] synonym: "alpha-Galp-(1->4)-beta-Galp" RELATED [ChEBI:] synonym: "Galalphal-4Galbeta" RELATED [ChEBI:] synonym: "4-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-IBLCYFAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10023770 "PubMed citation" xref: Reaxys:4845050 "Reaxys Registry Number" xref: CiteXplore:16966407 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: Beilstein:4845050 "Beilstein Registry Number" xref: CiteXplore:3416320 "PubMed citation" is_a: CHEBI:546808 [Term] id: CHEBI:61772 name: beta-(1->3)-galactobiose def: "A glycosylgalactose comprising two beta-D-galactose units joined via a (1->3)-linkage." [] synonym: "beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-BAYKCOMVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: Reaxys:4323770 "Reaxys Registry Number" is_a: CHEBI:35317 [Term] id: CHEBI:61783 name: alpha-L-Rhap-(1->3)-alpha-D-Galp def: "A glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position." [] synonym: "3-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:] synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8+,9+,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLLZGYFHHYGOLN-BQIKQTRHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5284347 "Reaxys Registry Number" xref: CiteXplore:1401945 "PubMed citation" is_a: CHEBI:35317 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62103 name: beta-D-Galp-(1->6)-D-Galp def: "A glycosylgalactose consisting of D-galactose having a beta-D-galactosyl residue attached at the 6-position." [] synonym: "beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "(Gal)2" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal(beta1-6)Gal" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "Galbeta1-6Gal" RELATED [ChEBI:] synonym: "6-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-JZSVMVJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15582427 "PubMed citation" xref: CiteXplore:12619675 "PubMed citation" xref: CiteXplore:14638629 "PubMed citation" xref: KEGG GLYCAN:G00377 "KEGG GLYCAN" xref: CiteXplore:10515051 "PubMed citation" xref: CiteXplore:2119886 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:8529225 "PubMed citation" xref: Reaxys:1292776 "Reaxys Registry Number" is_a: CHEBI:35317 [Term] id: CHEBI:61770 name: beta-(1->6)-galactobiose def: "A glycosylgalactose comprising two beta-D-galactose units joined via a (1->6)-linkage." [] synonym: "beta-D-Gal-(1->6)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->6)-beta-D-Galp" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactosyl-(1->6)-beta-D-galactose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-WSWWMNSNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: Reaxys:90859 "Reaxys Registry Number" is_a: CHEBI:62103 [Term] id: CHEBI:62353 name: alpha-D-Glcp-(1->2)-beta-D-Galp def: "A glycosylgalactose consisting of beta-D-galactose having an alpha-D-glucosyl residue attached at the 2-position." [] synonym: "alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-alpha-D-glucopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glc-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-glucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:] synonym: "alphaGlc(1->2)betaGal" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-SOEYAOMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:35317 [Term] id: CHEBI:62354 name: beta-D-Galf-(1->6)-D-Galf def: "A glycosylgalactose in which one D-galactofuranosyl residue is linked beta(1->6) to a second D-galactofuranose residue." [] synonym: "beta-D-galactofuranosyl-(1->6)-D-galactofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-beta-D-galactofuranosyl-D-galactofuranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3(14)9-6(17)8(19)12(23-9)21-2-4(15)10-5(16)7(18)11(20)22-10/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFMJDJNGFYKYIF-VRLLEHBVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:35317 [Term] id: CHEBI:62355 name: beta-D-Glcp-(1->2)-beta-D-Galp def: "A glycosylgalactose consisting of beta-D-galactose having an beta-D-glucosyl residue attached at the 2-position." [] synonym: "beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "betaGlc(1->2)betaGal" RELATED [ChEBI:] synonym: "2-O-beta-D-glucopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-glucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-Glc-(1->2)-beta-D-Gal" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-MEYGDINOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1292762 "Reaxys Registry Number" xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:35317 [Term] id: CHEBI:35318 name: glycosylmannose is_a: CHEBI:36233 [Term] id: CHEBI:21010 name: D-glucosyl-D-mannose def: "A glycosylmannose with both components having D-configuration." [] is_a: CHEBI:35318 [Term] id: CHEBI:47932 name: D-glucosyl-(1->4)-D-mannose synonym: "4-O-D-glucosyl-D-mannose" RELATED [IUPAC:] synonym: "D-glucosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] is_a: CHEBI:21010 [Term] id: CHEBI:47933 name: D-glucopyranosyl-(1->4)-D-mannopyranose def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." [] synonym: "4-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-BCCCUVNOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47932 [Term] id: CHEBI:47931 name: beta-D-glucosyl-(1->4)-D-mannopyranose def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "beta-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-LNCRCTFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292742 "Beilstein Registry Number" is_a: CHEBI:47933 [Term] id: CHEBI:4174 name: beta-D-glucosyl-(1->4)-beta-D-mannose def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "D-Glucosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-FIYDWFNZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02964 "KEGG COMPOUND" xref: Beilstein:90834 "Beilstein Registry Number" is_a: CHEBI:47931 [Term] id: CHEBI:47934 name: beta-D-glucosyl-(1->4)-alpha-D-mannose def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-GYTUWWIQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90837 "Beilstein Registry Number" is_a: CHEBI:47931 [Term] id: CHEBI:47935 name: alpha-D-glucosyl-(1->4)-D-mannopyranose def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "alpha-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-CSANKMNASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4845049 "Beilstein Registry Number" is_a: CHEBI:47933 [Term] id: CHEBI:47936 name: alpha-D-glucosyl-(1->4)-beta-D-mannose def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-KDNKLTIESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90839 "Beilstein Registry Number" is_a: CHEBI:47935 [Term] id: CHEBI:47937 name: alpha-D-glucosyl-(1->4)-alpha-D-mannose def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-DKBJLJRDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6067391 "Beilstein Registry Number" is_a: CHEBI:47935 [Term] id: CHEBI:16432 name: D-glucopyranosyl-(1->4)-aldehydo-D-mannose alt_id: CHEBI:12973 def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." [] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "D-glucosyl-D-mannose" RELATED [UniProt:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-IEGVJGBQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1295926 "Beilstein Registry Number" is_a: CHEBI:47932 [Term] id: CHEBI:47938 name: alpha-D-glucosyl-(1->4)-aldehydo-D-mannose def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." [] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-BBFNFCGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93793 "Beilstein Registry Number" is_a: CHEBI:16432 [Term] id: CHEBI:47939 name: beta-D-glucosyl-(1->4)-aldehydo-D-mannose def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." [] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-VOXHDCLVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:93790 "Beilstein Registry Number" is_a: CHEBI:16432 [Term] id: CHEBI:52997 name: D-glucopyranosyl-(1->3)-D-mannopyranose def: "A (1->3)-linked D-glucosyl-D-mannose compound with undefined stereochemistry at both anomeric centres." [] synonym: "3-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-ZILAPFJRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292728 "Beilstein Registry Number" is_a: CHEBI:21010 [Term] id: CHEBI:52996 name: alpha-D-glucosyl-(1->3)-D-mannopyranose def: "An alpha-linked D-glucopyranosyl-(1->3)-D-mannopyranose compound with undefined stereochemistry at the reducing end." [] synonym: "alpha-D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-WVUQMAKNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6701548 "Beilstein Registry Number" is_a: CHEBI:52997 [Term] id: CHEBI:27554 name: alpha-D-glucosyl-(1->3)-beta-D-mannose alt_id: CHEBI:10247 alt_id: CHEBI:22391 def: "The beta-anomer of alpha-D-glucosyl-(1->3)-D-mannopyranose" [] synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glucosyl-(1,3)-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-WPMDEUETSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04147 "KEGG COMPOUND" is_a: CHEBI:52996 [Term] id: CHEBI:59094 name: alpha-D-glucosyl-(1->2)-D-mannose def: "A D-glucosyl-D-mannose with the two components joined by an alpha-(1->2)-linkage" [] synonym: "2-O-alpha-D-glucopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-WFWZRYPHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5482416 "Beilstein Registry Number" is_a: CHEBI:21010 [Term] id: CHEBI:61625 name: alpha-D-Glcp-(1->6)-D-Manp def: "A D-glucosyl-D-mannose with the two components joined by an alpha-(1->6)-linkage." [] synonym: "alpha-D-glucopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "epiisomaltose" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->6)-D-Man" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-OSEFXCQPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11454337 "PubMed citation" xref: Reaxys:1292774 "Reaxys Registry Number" xref: CiteXplore:1368530 "PubMed citation" xref: CiteXplore:12851285 "PubMed citation" xref: CiteXplore:18184608 "PubMed citation" is_a: CHEBI:21010 [Term] id: CHEBI:62356 name: beta-D-Glcp-(1->2)-alpha-D-Manp def: "A D-glucosyl-D-mannose with the two components joined by an beta-(1->2)-linkage and alpha-cofiguration at the reducing end anomeric centre." [] synonym: "beta-D-Glc-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "betaGlc(1->2)alphaMan" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-AUBCXCFLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1625924 "Reaxys Registry Number" is_a: CHEBI:21010 [Term] id: CHEBI:25164 name: mannobiose def: "A glycosylmannose that has formula C12H22O11." [] synonym: "mannobiose" EXACT [ChemIDplus:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-mannopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-KWCWEWCRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1292743 "Beilstein Registry Number" xref: ChemIDplus:14417-51-7 "CAS Registry Number" is_a: CHEBI:35318 [Term] id: CHEBI:28085 name: beta-mannobiose alt_id: CHEBI:43994 alt_id: CHEBI:6687 def: "A mannobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "MANNOBIOSE" RELATED [PDBeChem:] synonym: "Mannobiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-PZPXDAEZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:90836 "Beilstein Registry Number" xref: PDBeChem:MAB "PDBeChem" xref: KEGG COMPOUND:C01728 "KEGG COMPOUND" is_a: CHEBI:25164 [Term] id: CHEBI:36224 name: alpha-mannobiose def: "A mannobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-TYAPZPMWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5290491 "Beilstein Registry Number" is_a: CHEBI:25164 [Term] id: CHEBI:43620 name: beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose alt_id: CHEBI:43617 alt_id: CHEBI:36228 def: "A glycosylmannose that has formula C12H22O11." [] synonym: "BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE" RELATED [PDBeChem:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-beta-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Manp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-URLJEOCPSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LAK "PDBeChem" is_a: CHEBI:35318 [Term] id: CHEBI:53445 name: alpha-D-Manp-(1->6)-D-Manp def: "A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->6)-linkage." [] synonym: "alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "(Man)2" RELATED [KEGG GLYCAN:] synonym: "6-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "M2(6)" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Neoglyco interleukin-1a" RELATED [KEGG GLYCAN:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-FZFXURTHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: CiteXplore:9761869 "PubMed citation" xref: CiteXplore:1368530 "PubMed citation" xref: KEGG GLYCAN:G00756 "KEGG GLYCAN" xref: Beilstein:1292769 "Beilstein Registry Number" xref: Reaxys:1292769 "Reaxys Registry Number" is_a: CHEBI:35318 [Term] id: CHEBI:62357 name: alpha-D-Manp-(1->6)-alpha-D-Manp def: "An alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre." [] synonym: "6-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->6)-alpha-D-Man" RELATED [ChEBI:] synonym: "(1->6)-alpha-D-mannobiose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaMan(1->6)alphaMan" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-ONPLHCRPSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:804153 "ChEMBL COMPOUND" xref: CiteXplore:7521740 "PubMed citation" xref: Reaxys:6278823 "Reaxys Registry Number" is_a: CHEBI:53445 [Term] id: CHEBI:53451 name: alpha-D-Manp-(1->3)-D-Manp def: "A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->3)-linkage." [] synonym: "3-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "M2(3)" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-D-mannose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-VXSGSMIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: Beilstein:1435318 "Beilstein Registry Number" xref: Reaxys:1435318 "Reaxys Registry Number" is_a: CHEBI:35318 [Term] id: CHEBI:59286 name: alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranose def: "A glycosylmannose consisting of alpha-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage" [] synonym: "alpha-Tyv-(1->3)-alpha-D-Man" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-Tyvp-(1->3)-alpha-D-Manp" RELATED [ChEBI:] synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVRWXXYMZHICKL-JEFBLGPNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4139117 "PubMed citation" xref: CiteXplore:327249 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:59430 name: alpha-D-galactosyl-(1->3)-beta-D-mannose def: "A glycosylmannose consisting of an alpha-D-galactosyl residue attached to beta-D-mannose at the 3-position." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal(alpha1-3)Man" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-QRQJNGMPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1696285 "PubMed citation" is_a: CHEBI:35318 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59584 name: alpha-D-Manp-(1->2)-D-Manp def: "A glycosylmannose consisting of D-mannose having an alpha-D-mannosyl residue attached at the 2-position." [] synonym: "(Man)2" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-Man-(1->2)-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "2-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-VXSGSMIHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" xref: Beilstein:1625922 "Beilstein Registry Number" xref: CiteXplore:1368530 "PubMed citation" xref: CiteXplore:7693464 "PubMed citation" xref: KEGG GLYCAN:G00324 "KEGG GLYCAN" is_a: CHEBI:35318 [Term] id: CHEBI:61609 name: alpha-D-Manp-(1->2)-alpha-D-Manp def: "A glycosylmannose consisting of alpha-D-mannose having an alpha-D-mannosyl residue attached at the 2-position" [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12829775 "PubMed citation" xref: ChEMBL:792303 "ChEMBL COMPOUND" xref: Reaxys:1435347 "Reaxys Registry Number" is_a: CHEBI:59584 [Term] id: CHEBI:59867 name: 3-O-alpha-abequopyranosyl-alpha-D-mannopyranose def: "A glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position." [] synonym: "alpha-Abep-(1->3)-alpha-D-Manp" RELATED [ChEBI:] synonym: "3-O-alpha-Abep-alpha-D-Manp" RELATED [ChEBI:] synonym: "alpha-Abe-alpha-(1->3)-D-Man" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "S. thyphimurium O-antigen 4 determinant" RELATED [ChEBI:] synonym: "alpha-abequopyranosyl-(1->3)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "3-O-alpha-Abe-alpha-D-Man" RELATED [ChEBI:] synonym: "3-O-(3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVRWXXYMZHICKL-LRYUFDBCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6163199 "PubMed citation" xref: CiteXplore:327249 "PubMed citation" is_a: CHEBI:35318 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59563 name: beta-D-Gal-(1->4)-D-Man def: "A disaccharide comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis." [] synonym: "beta-Galp-(1->4)-Manp" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->4)-D-Manp" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-D-mannose" RELATED [ChEBI:] synonym: "beta-galactopyranosyl-(1->4)-mannopyranose" RELATED [ChEBI:] synonym: "4-O-beta-D-galactopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-GAQSDDIXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:59987 name: alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose def: "A glycosylmannose consisting of beta-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage" [] synonym: "alpha-D-tyvelopyranosyl-(1->3)-beta-D-mannopyranose" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-beta-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-Tyv-(1->3)-beta-D-Man" RELATED [ChEBI:] synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "3-O-alpha-tyvelopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-Tyvp-(1->3)-beta-D-Manp" RELATED [ChEBI:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVRWXXYMZHICKL-SGSFWAJCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:84796 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:59989 name: alpha-paratopyranosyl-(1->3)-alpha-D-mannopyranose def: "A glycosylmannose consisting of alpha-D-mannopyranose having a paratopyranosyl residue attached via an alpha-(1->3)-linkage." [] synonym: "3-O-alpha-paratopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "3-O-(3,6-dideoxy-alpha-D-ribo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVRWXXYMZHICKL-VEYXNZIISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:84796 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:60477 name: beta-D-galactosyl-(1->3)-alpha-D-mannose def: "A glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position." [] synonym: "3-O-beta-D-galactopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->3)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-alpha-D-Manp" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-RNWUVSCUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2472273 "PubMed citation" is_a: CHEBI:35318 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61663 name: alpha-D-Manp-(1->3)-alpha-D-Manp def: "A glycosylmannose consisting of two alpha-D-mannopyranose residues joined via a (1->3)-linkage." [] synonym: "3-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [UniProt:] synonym: "3-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-alpha-D-Man" RELATED [ChEBI:] synonym: "3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1435322 "Reaxys Registry Number" xref: ChEMBL:796519 "ChEMBL COMPOUND" is_a: CHEBI:35318 [Term] id: CHEBI:61742 name: beta-D-Galf-(1->3)-alpha-D-Manp def: "A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position." [] synonym: "3-O-beta-D-galactofuranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Galf)1 (Man)1" RELATED [KEGG GLYCAN:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3(15)9-6(17)7(18)12(22-9)23-10-5(16)4(2-14)21-11(20)8(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZAIXMBMAFKSQR-LXQZTTDRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G03571 "KEGG GLYCAN" xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:35318 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61743 name: beta-D-Galf-(1->6)-alpha-D-Manp def: "A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 6-position." [] synonym: "6-O-beta-D-galactofuranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3(14)10-7(17)9(19)12(23-10)21-2-4-5(15)6(16)8(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFBRTXIZJUHGPH-KGXCRCOUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:62037 name: beta-D-Manp-(1->2)-D-Manp def: "A glycosylmannose consisting of two D-mannopyranose residues joined via a beta-(1->2)-linkage." [] synonym: "beta-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "2-O-beta-D-mannopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Manp-(1-2)-D-Manp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-FZFXURTHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9477251 "PubMed citation" xref: Reaxys:1688179 "Reaxys Registry Number" is_a: CHEBI:35318 [Term] id: CHEBI:62132 name: beta-D-Xylp-(1->2)-D-Manp def: "A glycosylmannose consisting of D-mannose having a beta-D-xylosyl residue attached at the 2-position." [] synonym: "beta-D-Xyl-(1->2)-D-Man" RELATED [ChEBI:] synonym: "2-O-beta-D-xylosyl-D-mannose" RELATED [ChEBI:] synonym: "(Man)1 (Xyl)1" RELATED [KEGG GLYCAN:] synonym: "2-O-beta-D-xylopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-xylosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "beta-D-xylopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUEBVQCTEJTADB-BQJAEQQFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G09088 "KEGG GLYCAN" is_a: CHEBI:35318 [Term] id: CHEBI:62350 name: beta-D-Galf-(1->2)-D-Manp def: "A glycosylmannose consisting of D-galactofuranose linked beta(1->2) to D-mannopyranose." [] synonym: "beta-D-Galf-1,2-D-Manp" RELATED [ChEBI:] synonym: "beta-D-galactofuranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-beta-D-galactofuranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3(15)9-7(18)8(19)12(22-9)23-10-6(17)5(16)4(2-14)21-11(10)20/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYOWLYSRZAXTMZ-FAFRDLOXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2426444 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:64168 name: beta-D-Manp-(1->2)-alpha-D-Manp def: "A glycosylmannose consisting of alpha-D-mannose having a beta-D-mannosyl residue attached at the 2-position." [] synonym: "Manbeta1->3Manalpha" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "2-O-beta-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-ONPLHCRPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18788729 "PubMed citation" xref: Reaxys:5482422 "Reaxys Registry Number" xref: CiteXplore:22326546 "PubMed citation" is_a: CHEBI:35318 [Term] id: CHEBI:35378 name: glycosylfructose synonym: "glycosylfructoses" RELATED [ChEBI:] is_a: CHEBI:36233 [Term] id: CHEBI:18394 name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose alt_id: CHEBI:7893 alt_id: CHEBI:20686 alt_id: CHEBI:12197 def: "A glycosylfructose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Palatinose" RELATED [KEGG COMPOUND:] synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-TZLCEDOOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01742 "KEGG COMPOUND" xref: KEGG COMPOUND:13718-94-0 "CAS Registry Number" xref: KEGG COMPOUND:15132-06-6 "CAS Registry Number" xref: Beilstein:1435314 "Beilstein Registry Number" is_a: CHEBI:35378 [Term] id: CHEBI:47998 name: 6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-DJHAAKORSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:31667 "Beilstein Registry Number" is_a: CHEBI:18394 [Term] id: CHEBI:47999 name: 6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-IPFGBZKGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1435315 "Beilstein Registry Number" is_a: CHEBI:18394 [Term] id: CHEBI:4125 name: 6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose is_a: CHEBI:35378 [Term] id: CHEBI:32528 name: turanose def: "A glycosylfructose that has formula C12H22O11." [] synonym: "D-Turanose" RELATED [ChemIDplus:] synonym: "alpha-D-Glcp-(1->3)-D-Fru" RELATED [JCBN:] synonym: "3-O-alpha-D-glucopyranosyl-D-fructose" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-Turanose" RELATED [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RULSWEULPANCDV-PIXUTMIVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:547-25-1 "CAS Registry Number" is_a: CHEBI:35378 [Term] id: CHEBI:6359 name: lactulose alt_id: CHEBI:302765 def: "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy." [] synonym: "lactulose" RELATED INN [ChemIDplus:] synonym: "lactulosum" RELATED INN [ChemIDplus:] synonym: "lactulosa" RELATED INN [ChemIDplus:] synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" RELATED [ChemIDplus:] synonym: "Lactulose" EXACT [KEGG COMPOUND:] synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" RELATED [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCQLYHFGKNRPGE-FCVZTGTOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07064 "KEGG COMPOUND" xref: ChemIDplus:4618-18-2 "CAS Registry Number" xref: ChEMBL:176538 "ChEMBL COMPOUND" xref: KEGG GLYCAN:G03573 "KEGG GLYCAN" xref: Beilstein:93773 "Beilstein Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: KEGG COMPOUND:4618-18-2 "CAS Registry Number" xref: Wikipedia:Lactulose "Wikipedia" xref: KEGG DRUG:D00352 "KEGG DRUG" xref: DrugBank:DB00581 "DrugBank" xref: ChEMBL:11020286 "PubMed citation" is_a: CHEBI:35378 relationship: has_role CHEBI:50503 relationship: has_role CHEBI:55324 [Term] id: CHEBI:35379 name: glycosylpentose is_a: CHEBI:36233 [Term] id: CHEBI:28653 name: robinobiose alt_id: CHEBI:8879 alt_id: CHEBI:26581 is_a: CHEBI:35379 [Term] id: CHEBI:35380 name: glycosylxylose is_a: CHEBI:36233 [Term] id: CHEBI:28309 name: xylobiose alt_id: CHEBI:27342 alt_id: CHEBI:10080 is_a: CHEBI:35380 [Term] id: CHEBI:43589 name: 3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose is_a: CHEBI:35380 [Term] id: CHEBI:50126 name: tetrasaccharide alt_id: CHEBI:26934 alt_id: CHEBI:9503 def: "An oligosaccharide comprising four monomeric monosaccharide units." [] synonym: "tetrasaccharides" RELATED [ChEBI:] synonym: "Tetrasaccharide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06768 "KEGG COMPOUND" is_a: CHEBI:50699 [Term] id: CHEBI:2376 name: acarbose def: "A tetrasaccharide that has formula C25H43NO18." [] synonym: "acarbosa" RELATED INN [ChemIDplus:] synonym: "Precose" RELATED [ChemIDplus:] synonym: "Precose" RELATED BRAND_NAME [DrugBank:] synonym: "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "acarbosum" RELATED INN [ChemIDplus:] synonym: "Glucobay" RELATED BRAND_NAME [DrugBank:] synonym: "Acarbose" EXACT [KEGG COMPOUND:] synonym: "acarbose" RELATED INN [ChEBI:] synonym: "C25H43NO18" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56180-94-0 "CAS Registry Number" xref: ChemIDplus:56180-94-0 "CAS Registry Number" xref: DrugBank:DB00284 "DrugBank" xref: KEGG COMPOUND:C06802 "KEGG COMPOUND" xref: KEGG DRUG:D00216 "KEGG DRUG" xref: Patent:US4062950 "Patent" xref: Patent:DE2347782 "Patent" is_a: CHEBI:50126 relationship: has_role CHEBI:50628 relationship: has_role CHEBI:50627 [Term] id: CHEBI:53687 name: beta-(1->4)-galactotetraose def: "A tetrasaccharide composed of four beta-D-galactose units joined by (1->4)-linkages." [] synonym: "tetragalactose" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [JCBN:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-BCCVJZSNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:59249 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man def: "A tetrasaccharide comprising four mannosyl residues joined by alpha-(1->2)-linkages." [] synonym: "alpha-linked tetramannoside" RELATED [ChEBI:] synonym: "(Man)4" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-SHOVVSDRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1954627 "PubMed citation" xref: CiteXplore:8898075 "PubMed citation" xref: CiteXplore:1368530 "PubMed citation" xref: Reaxys:4222742 "Reaxys Registry Number" xref: CiteXplore:12435690 "PubMed citation" xref: KEGG GLYCAN:G00448 "KEGG GLYCAN" xref: CiteXplore:2164449 "PubMed citation" xref: Beilstein:4222742 "Beilstein Registry Number" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:64296 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man def: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-YCPSAUHXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18788729 "PubMed citation" xref: Reaxys:1614218 "Reaxys Registry Number" is_a: CHEBI:59249 [Term] id: CHEBI:59250 name: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man def: "A tetrasaccharide comprising four mannose residues joined by beta-(1->2)-linkages." [] synonym: "beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-linked tetramannoside" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-JCFPIJKISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12435690 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:64169 name: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man def: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre." [] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "Manbeta1->2Manbeta1->2Manbeta1->2Manalpha" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-HDSHYPEKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18788729 "PubMed citation" xref: CiteXplore:22326546 "PubMed citation" is_a: CHEBI:59250 [Term] id: CHEBI:59306 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo def: "A tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H50O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKGRFALHFGFSIL-AGBXRWQGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59400 name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A branched tetrasaccharide which constitutes a possible epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "S. thymurium SH 4809 O-PS tetrasaccharide" RELATED [ChEBI:] synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "G(A)MR" RELATED [ChEBI:] synonym: "alpha-D-Abe-(1->3)-[alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-D-Abep-(1->3)-[alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "C24H42O18" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(37-6)41-19-13(30)11(5-26)39-24(40-18-7(2)36-21(35)16(33)15(18)32)20(19)42-23-17(34)14(31)12(29)10(4-25)38-23/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVVSYHCMZQYVPI-KWDGXQEQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" xref: CiteXplore:10640784 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59404 name: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp def: "A tetrasaccharide epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "AMRG" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "C24H42O18" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBKKKSLORYFXSB-QISORLBUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59425 name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-(2-O-acetyl)-alpha-L-Rhap def: "A linear tetrasaccharide consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl alpha-L-rhamnose at the reducing end." [] synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-(2-O-acetyl)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H44O19/c1-6-11(29)16(34)21(26(40-6)44-20-13(31)7(2)38-23(37)22(20)41-9(4)28)45-25-18(36)19(12(30)8(3)39-25)43-24-17(35)15(33)14(32)10(5-27)42-24/h6-8,10-27,29-37H,5H2,1-4H3/t6-,7-,8-,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSEFDBUOLGSDLT-OBUAVMKQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:59484 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp def: "A linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4)linkages." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-VLNMHUQXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15784565 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:59485 name: L-alpha-D-Hepp-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-alpha-D-Hepp def: "A branched tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues (one at the reducing end) and a single beta-D-glucosyl residue." [] synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep" RELATED [ChEBI:] synonym: "Core oligosaccharide" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-[beta-Glc-(1->4)]-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "C27H48O24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWIYRDXYSSEKSJ-WKMBYHCYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7790083 "PubMed citation" xref: CiteXplore:9234768 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:59519 name: L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo def: "The tetrasaccharide epitope from Haemophilus influenzae MAHI 3." [] synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "C29H50O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDUJFTFGRZHHJN-DUAQSXFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7543887 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60167 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru def: "A tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown." [] synonym: "D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-,23+,24?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQZIYBXSHAGNOE-XDWLJIHOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:60188 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp alt_id: CHEBI:62977 alt_id: CHEBI:63138 def: "A tetrasaccharide comprised of four D-galactose residues connected sequentially by alpha(1->3), beta(1->4) and alpha(1->3) linkages." [] synonym: "3alpha,4beta,3alpha-galactotetraose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galalpha1-3Galbeta1-4Galalpha1-3Gal" RELATED [ChEBI:] synonym: "alphaGal1-3betaGal1-4alphaGal1-3Gal" RELATED [ChEBI:] synonym: "(Gal)4" RELATED [KEGG GLYCAN:] synonym: "alpha-Gal-(1->3)-beta-Gal-(1->4)-alpha-Gal-(1->3)-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-alpha-D-galactosyl-(1->3)-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-alpha-D-Gal-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)12(32)14(34)22(40-5)45-20-11(31)7(3-27)41-24(17(20)37)43-18-8(4-28)42-23(15(35)13(18)33)44-19-10(30)6(2-26)39-21(38)16(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+,21?,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEAHRYDVILRNFD-FGKFJTINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1633281 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:1633281 "Reaxys Registry Number" xref: KEGG GLYCAN:G07522 "KEGG GLYCAN" is_a: CHEBI:50126 [Term] id: CHEBI:60382 name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo def: "A brached tetrasaccharide epitope consisting of four 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residues, linked as shown." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo" RELATED [ChEBI:] synonym: "C32H50O29" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-30(59-21,26(48)49)55-8-14(41)24-20(45)16(57-31(27(50)51)2-10(37)18(43)22(60-31)12(39)6-34)4-32(61-24,28(52)53)56-15-3-29(54,25(46)47)58-23(19(15)44)13(40)7-35/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NICOKFYERIUMFB-AGBXRWQGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60730 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf def: "A tetrasaccharide composed of four arabinofuranose residiues in a liner sequence. Corresponds to part of the lipoarabinomannam from Mycobacterium leprae." [] synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinose" RELATED [ChEBI:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara" RELATED [ChEBI:] synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O17/c21-1-5-9(23)15(29)19(34-5)37-16-12(26)6(2-22)35-20(16)32-4-8-11(25)14(28)18(36-8)31-3-7-10(24)13(27)17(30)33-7/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJDCJQUYCYVCJH-XDTRJWEISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12368438 "PubMed citation" is_a: CHEBI:50126 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61618 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A linear tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-, alpha-(1->6)- and alpha-(1->6)-linkages." [] synonym: "(Man)4" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(27)14(32)19(37)23(42-5)45-20-16(34)10(28)6(2-26)43-24(20)40-4-8-12(30)15(33)18(36)22(44-8)39-3-7-11(29)13(31)17(35)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWQDEWKZZAJJQK-FSSALSTQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1368530 "PubMed citation" xref: KEGG GLYCAN:G01369 "KEGG GLYCAN" is_a: CHEBI:50126 [Term] id: CHEBI:61620 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp def: "A linear tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages." [] synonym: "(Man)4" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(28)14(33)18(37)22(41-5)44-20-16(35)11(30)7(3-27)43-24(20)45-19-15(34)10(29)6(2-26)42-23(19)39-4-8-12(31)13(32)17(36)21(38)40-8/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKMMOTKOMKVHGW-MWFILZMISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1368530 "PubMed citation" xref: KEGG GLYCAN:G03287 "KEGG GLYCAN" is_a: CHEBI:50126 [Term] id: CHEBI:61740 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A linear tetrasaccharide consisting of four alpha-L-rhamnose units joined by sequential (1->2)-, (1->3)- and (1->2)-linkages." [] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C24H42O17" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O17/c1-5-10(26)14(30)19(21(34)35-5)40-23-17(33)18(12(28)8(4)37-23)39-24-20(15(31)11(27)7(3)38-24)41-22-16(32)13(29)9(25)6(2)36-22/h5-34H,1-4H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRIIWEGKAGJFAT-DEYYSOJESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2579417 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:61775 name: beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf def: "A tetrasaccharide composed of four beta-D-galactofuranose units joined by (1->5)-linkages." [] synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranose" RELATED [ChEBI:] synonym: "[beta-D-Galf-1,5-beta-D-Galf]2" RELATED [ChEBI:] synonym: "(Galf)4" RELATED [KEGG GLYCAN:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5(29)17-10(31)14(35)22(43-17)40-7(3-27)19-12(33)16(37)24(45-19)41-8(4-28)20-11(32)15(36)23(44-20)39-6(2-26)18-9(30)13(34)21(38)42-18/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WILAMSJJFXCPFB-UENSPYRXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G01693 "KEGG GLYCAN" xref: CiteXplore:2426444 "PubMed citation" xref: CiteXplore:1375195 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:61789 name: beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man def: "A linear tetrasaccharide comprising four mannose units joined by sequential beta-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages." [] synonym: "beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "(Man)4" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-ZNDIOTGLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G07829 "KEGG GLYCAN" xref: CiteXplore:9477251 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:61805 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp def: "A linear tetrasaccharide comprising three successive Gal residues and a Glc at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages." [] synonym: "Galalpha(1->4)Galbeta(1->3)Galbeta(1->4)Glc" RELATED [ChEBI:] synonym: "Gal-alpha-(1->4)-Gal-beta-(1->3)-Gal-beta-(1->4)-Glc" RELATED [ChEBI:] synonym: "Galp-alpha-(1->4)-Galp-beta-(1->3)-Galp-beta-(1->4)-Glcp" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21?,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFDQDPIWXNGUOF-ZUNYBDFFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17006649 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:62142 name: beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose." [] synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5(27)19-13(32)18(37)24(44-19)42-6(2-26)20-14(33)17(36)23(45-20)40-4-8-10(29)12(31)16(35)22(43-8)39-3-7-9(28)11(30)15(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21?,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRJLWKYECUQPDF-YKPCVMMMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12851285 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:62334 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp def: "A branched tetrasaccharide comprising D-galactose at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "C24H42O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O20/c1-5-9(28)13(32)15(34)22(38-5)44-20-19(43-23-16(35)14(33)10(29)6(2-25)40-23)12(31)8(4-27)41-24(20)42-18-11(30)7(3-26)39-21(37)17(18)36/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGKGQTWQAOKUJU-JCMQLNSKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7521740 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:62376 name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp def: "A branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannose" RELATED [ChEBI:] synonym: "C23H40O20" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H40O20/c24-1-6-10(28)13(31)16(34)21(40-6)38-4-8-12(30)18(42-23-17(35)14(32)11(29)7(2-25)41-23)19(20(36)39-8)43-22-15(33)9(27)5(26)3-37-22/h5-36H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTURILBWOMJRQX-USCICLFSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21237664 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:62556 name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A linear tetrasaccharide comprising four mannose units joined by alpha-(1->6)-linkages." [] synonym: "(Man)4" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFKPJBWUFOESDV-JCFPIJKISA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G08039 "KEGG GLYCAN" xref: CiteXplore:8898075 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:62999 name: beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp def: "A tetrasaccharide that consists of four D-galactose units connected by beta-(1->6)-linkages." [] synonym: "(Gal)4" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "beta-(1->6)-galactotetraose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galbeta1-6Galbeta1-6Galbeta1-6Gal" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFKPJBWUFOESDV-KKGWACKYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: KEGG GLYCAN:G00998 "KEGG GLYCAN" xref: Reaxys:1696672 "Reaxys Registry Number" is_a: CHEBI:50126 [Term] id: CHEBI:62973 name: mannotetraose def: "A tetrasaccharide comprised of four D-mannose residues connected by beta(1->4) linkages." [] synonym: "beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp" RELATED [JCBN:] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-MHJOMNRISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51327-76-5 "CAS Registry Number" xref: Reaxys:1361167 "Reaxys Registry Number" xref: KEGG GLYCAN:G00594 "KEGG GLYCAN" is_a: CHEBI:50126 [Term] id: CHEBI:62972 name: xylotetraose def: "A tetrasaccharide comprised of four D-xylose residues connected by beta(1->4) linkages." [] synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O17" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17?,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPTPSLHFVHXOBZ-BIKCPUHGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21574404 "PubMed citation" xref: KEGG GLYCAN:G01127 "KEGG GLYCAN" xref: CiteXplore:18980579 "PubMed citation" xref: ChemIDplus:139307-11-2 "CAS Registry Number" is_a: CHEBI:50126 [Term] id: CHEBI:62974 name: cellotetraose def: "A tetrasaccharide comprised of four D-glucose residues connected by beta(1->4) linkages." [] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-D-glucoopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-YQGOCCRESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19915043 "PubMed citation" xref: CiteXplore:21602048 "PubMed citation" xref: CiteXplore:20656867 "PubMed citation" xref: CiteXplore:20709923 "PubMed citation" xref: Reaxys:1445750 "Reaxys Registry Number" is_a: CHEBI:50126 [Term] id: CHEBI:41650 name: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is_a: CHEBI:62974 [Term] id: CHEBI:62970 name: arabinotetraose def: "A tetrasaccharide comprised of four D-arabinose residues connected by alpha(1->5) linkages." [] synonym: "alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf" RELATED [JCBN:] synonym: "alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-D-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17?,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSTRHYGKXBFFON-LCRPWJRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18679678 "PubMed citation" xref: CiteXplore:12957891 "PubMed citation" is_a: CHEBI:50126 [Term] id: CHEBI:27603 name: 1(F)-alpha-D-galactosylraffinose alt_id: CHEBI:19201 alt_id: CHEBI:11370 alt_id: CHEBI:815 def: "A tetrasaccharide that has formula C24H42O21." [] synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1F-alpha-D-galactosylraffinose" RELATED [ChEBI:] synonym: "1F-alpha-D-Galactosylraffinose" RELATED [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGKIRQHUZIZMIP-XNSRJBNMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03971 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:28754 name: alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-fructosyl alpha-D-glucoside alt_id: CHEBI:22377 alt_id: CHEBI:10234 is_a: CHEBI:50126 [Term] id: CHEBI:17631 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp alt_id: CHEBI:18911 alt_id: CHEBI:11164 alt_id: CHEBI:525 alt_id: CHEBI:61299 def: "A linear tetrasaccharide composed of four D-mannose units, joined by alpha-linkages." [] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)4" RELATED [KEGG GLYCAN:] synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "Manalpha1->3Manalpha1->2Manalpha1->2Man" RELATED [ChEBI:] synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXPDEZAEUSDDQF-SHOVVSDRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04861 "KEGG COMPOUND" xref: CiteXplore:18047546 "PubMed citation" xref: CiteXplore:8898075 "PubMed citation" xref: KEGG GLYCAN:G00172 "KEGG GLYCAN" xref: Reaxys:7845374 "Reaxys Registry Number" xref: KEGG COMPOUND:C04861 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:64166 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp def: "alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre." [] synonym: "Manalpha1->3Manalpha1->2Manalpha1->2Manalpha" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXPDEZAEUSDDQF-YCPSAUHXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22326546 "PubMed citation" xref: Reaxys:1416322 "Reaxys Registry Number" is_a: CHEBI:17631 [Term] id: CHEBI:27150 name: trisaccharide synonym: "trisaccharides" RELATED [ChEBI:] xref: Wikipedia:Trisaccharide "Wikipedia" is_a: CHEBI:50699 [Term] id: CHEBI:16885 name: 1-kestose alt_id: CHEBI:11371 alt_id: CHEBI:19202 alt_id: CHEBI:816 alt_id: CHEBI:42141 def: "A trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively." [] synonym: "beta-D-Fru-(2->1)-beta-D-Fru-(2->1)-alpha-D-Glup" RELATED [ChEBI:] synonym: "[beta-D-Fru-(2->1)]2-alpha-D-Glup" RELATED [ChEBI:] synonym: "O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-kestotriose" RELATED [MetaCyc:] synonym: "1(F)-beta-D-fructosylsucrose" RELATED [UniProt:] synonym: "1F-beta-D-Fructosylsucrose" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAWYEUIPHLMNNF-OESPXIITSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:63973 "Reaxys Registry Number" xref: HMDB:HMDB11729 "HMDB" xref: KEGG GLYCAN:G02515 "KEGG GLYCAN" xref: CiteXplore:1663421 "PubMed citation" xref: MetaCyc:1-KESTOTRIOSE "MetaCyc" xref: ChemIDplus:470-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C03661 "KEGG COMPOUND" xref: PDBeChem:DQR "PDBeChem" is_a: CHEBI:27150 [Term] id: CHEBI:20679 name: 6(F)-alpha-D-galactosylsucrose is_a: CHEBI:27150 [Term] id: CHEBI:28191 name: 6-alpha-maltosylglucose alt_id: CHEBI:2238 alt_id: CHEBI:20696 is_a: CHEBI:27150 [Term] id: CHEBI:17332 name: planteose alt_id: CHEBI:2240 alt_id: CHEBI:12240 alt_id: CHEBI:20759 def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Planteose" EXACT [KEGG COMPOUND:] synonym: "6F-alpha-D-Galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "6F-alpha-D-galactosylsucrose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIBVDXPSJBYJFT-ZQSKZDJDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:470-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03848 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:28782 name: gentianose alt_id: CHEBI:22765 alt_id: CHEBI:10372 def: "A trisaccharide that has formula C18H32O16." [] synonym: "beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "Gentianose" EXACT [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUPFEKGTMRGPLJ-WSCXOGSTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25954-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C08239 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:27387 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-D-glucose alt_id: CHEBI:20942 alt_id: CHEBI:4129 is_a: CHEBI:27150 [Term] id: CHEBI:16634 name: raffinose alt_id: CHEBI:49843 alt_id: CHEBI:8771 alt_id: CHEBI:26521 alt_id: CHEBI:15015 def: "A trisaccharide composed of D-galactose, D-fructose, and D-glucose." [] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Melitriose" RELATED [KEGG COMPOUND:] synonym: "Gossypose" RELATED [KEGG COMPOUND:] synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "Raffinose" EXACT [KEGG COMPOUND:] synonym: "Melitose" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:705836 "ChEMBL COMPOUND" xref: ChemIDplus:512-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C00492 "KEGG COMPOUND" xref: KEGG COMPOUND:512-69-6 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:42894 name: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWIZNVHXZXRPDR-GORMUSACSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GFG "PDBeChem" is_a: CHEBI:27150 [Term] id: CHEBI:6731 name: melezitose def: "A trisaccharide that has formula C18H32O16." [] synonym: "O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Melezitose" EXACT [KEGG COMPOUND:] synonym: "Melizitose" RELATED [ChemIDplus:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWIZNVHXZXRPDR-WSCXOGSTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:469499 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C08243 "KEGG COMPOUND" xref: KEGG COMPOUND:597-12-6 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:9859 name: umbelliferose def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-Galp-(1->2)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Umbelliferose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNRUEZIDUKQGRH-YZUCMPLFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1411190 "Beilstein Registry Number" xref: KEGG COMPOUND:C08251 "KEGG COMPOUND" xref: KEGG COMPOUND:546-60-1 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:7912 name: panose def: "A trisaccharide that has formula C18H32O16." [] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose" RELATED [ChemIDplus:] synonym: "Panose" EXACT [KEGG COMPOUND:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCLAHGAZPPEVDX-MQHGYYCBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00713 "KEGG COMPOUND" xref: Beilstein:100481 "Beilstein Registry Number" xref: KEGG COMPOUND:33401-87-5 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:30957 name: chacotriose def: "A trisaccharide that has formula C18H32O14." [] synonym: "Chacotriose" EXACT [Beilstein:] synonym: "Chacotrioside" RELATED [Beilstein:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNIXKIRFSWLVQV-LDQQUJRXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00247 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:3528 name: cellotriose def: "A trisaccharide that has formula C18H32O16." [] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Cellotriose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glc" RELATED [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-ZWSAEMDYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06219 "KEGG COMPOUND" xref: Reaxys:1443480 "Reaxys Registry Number" xref: KEGG GLYCAN:G00318 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:31005 name: manninotriose def: "A trisaccharide that has formula C18H32O16." [] synonym: "Manninotriose" EXACT [KEGG COMPOUND:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose" RELATED [ChemIDplus:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWBNHMXJMCXLU-YRBKNLIBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13382-86-0 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:32491 name: solatriose def: "A trisaccharide that has formula C18H32O15." [] synonym: "O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-D-galactose" RELATED [ChemIDplus:] synonym: "solatriose" EXACT [KEGG GLYCAN:] synonym: "solanine" RELATED [KEGG GLYCAN:] synonym: "alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal" RELATED [JCBN:] synonym: "solasonine" RELATED [KEGG GLYCAN:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O15" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBZPOHDTUWNMW-QVCHUJKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00267 "KEGG GLYCAN" xref: ChemIDplus:528-40-5 "CAS Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:30990 name: isopanose def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltosaccharide" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOMCONPAMXXLBX-MQHGYYCBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27150 [Term] id: CHEBI:50389 name: alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose def: "A trisaccharide consisting of three molecules of alpha-D-glucopyranose joined in a linear sequence by 1->6 glycosidic linkages." [] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-QHOUIDNNSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:7470195 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:50661 name: loliose def: "A trisaccharide that has formula C18H32O16." [] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->2)-beta-D-Fru" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEVXMUQAEMWBMR-ZRQHEJPJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1275051 "Beilstein Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:53453 name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp def: "A trisaccharide compound consisting of a mannose residue having two further mannose residues attached via alpha-(1->3)- and alpha-(1->6)-linkages." [] synonym: "3,6-di-O-(alpha-D-mannopyranosyl)-D-mannopyranoside" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "mannotriose" RELATED [ChEBI:] synonym: "M3" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-D-mannose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJZMZIMBDAXZCX-OBTQOVPTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" xref: CiteXplore:21332943 "PubMed citation" xref: Beilstein:9601833 "Beilstein Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:61794 name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp def: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp with alpha configuration at the anomeric centre of the mannose residue at the reducing end." [] synonym: "(Man)3" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:] synonym: "Mannotriose" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJZMZIMBDAXZCX-XNRWUJQLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18084740 "PubMed citation" xref: KEGG GLYCAN:G00287 "KEGG GLYCAN" xref: Reaxys:8019467 "Reaxys Registry Number" is_a: CHEBI:53453 [Term] id: CHEBI:53690 name: beta-D-GlcpA-(1->3)-alpha-D-GalpA-(1->2)-L-Rha def: "A trisaccharide comprising sequentially linked D-glucuronic acid, D-galacturonic acid and 6-deoxy-L-rhamnose residues." [] synonym: "beta-D-glucopyranuronosyl-(1->3)-alpha-D-galactopyranuronosyl-(1->2)-6-deoxy-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O17" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/t2-,3-,4-,5+,6-,7+,8+,9+,10-,11-,12-,13+,16?,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQXWNXNNCNMCTA-ZYFRMAFHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:55512 name: erlose def: "A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring." [] synonym: "Glucosylsucrose" RELATED [ChemIDplus:] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Sucrosylglucose" RELATED [ChemIDplus:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVVCFHXLWDDRHG-KKNDGLDKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13101-54-7 "CAS Registry Number" xref: KEGG GLYCAN:G00517 "KEGG GLYCAN" xref: Beilstein:1443467 "Beilstein Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:55514 name: laminaritriose def: "A trisaccharide consisting of three beta-(1->3)-linked D-glucopyranose units with undefined stereochemistry at the reducing end." [] synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-OGEYSLCJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1443471 "Beilstein Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:59281 name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp def: "A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear sequence." [] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)31-14-8(21)5(2)29-18(13(14)26)32-15-11(24)9(22)6(3-19)30-16(15)27/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAAYQVSPTAVCRE-GMGNTGKYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7520112 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:59292 name: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O22" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-14(33)8(28)2-24(46-18,21(39)40)43-12-3-22(41,19(35)36)44-17(15(12)34)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWUOCEYDSDYWMC-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:59319 name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp def: "A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end." [] synonym: "alpha-D-Gal(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSAKLQNQHXTPFN-HLJUHOIZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7513555 "PubMed citation" is_a: CHEBI:27150 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59481 name: alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp def: "A trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4)linkages." [] synonym: "alpha-D-Gal-(1->4)-alpha-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "Globotriose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Gal-(1->4)-alpha-Gal-(1->4)-beta-Glc" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-KLBXQZKASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8559043 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:59493 name: beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-|(1->3)]-L-alpha-D-Hepp def: "A branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown." [] synonym: "beta-D-Glc-(1->4)-[L-alpha-D-Hep-|(1->3)]-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O18" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEZRFXUHVYVTBG-WNGRHNMHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:60187 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Gal alt_id: CHEBI:62782 def: "A trisaccharide consisting of three D-galactosyl residues connected via sequential alpha-(1->3)- and beta-(1->4)-linkages." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGal1-3betaGal1-4Gal" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:] synonym: "(Gal)3" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODDPRQJTYDIWJU-RXOJRZLOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10406081 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: KEGG GLYCAN:G02476 "KEGG GLYCAN" xref: CiteXplore:16442513 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:10406081 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:60212 name: alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru def: "A trisaccharide composed of D-galactose, D-fructose, and D-glucose, linked as shown." [] synonym: "alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf" RELATED [ChEBI:] synonym: "D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17+,18?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUPFEKGTMRGPLJ-FRRCUXBVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:60243 name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp alt_id: CHEBI:62108 def: "A branched trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position." [] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp" EXACT [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-D-galactose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" RELATED [IUPAC:] synonym: "B-tri" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" RELATED [ChEBI:] synonym: "Btri" RELATED [ChEBI:] synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [ChEBI:] synonym: "Gal-alpha1,3(Fuc-alpha1,2)Gal" RELATED [ChEBI:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBZPOHDTUWNMW-OUUCXATCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:7688662 "PubMed citation" xref: Beilstein:4828138 "Beilstein Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: Reaxys:4828138 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:61010 name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal def: "A branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position." [] synonym: "alphaGal1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:] synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal" RELATED [ChEBI:] synonym: "Galalpha1-3(Fucalpha1-2)Galbeta" RELATED [ChEBI:] synonym: "blood group B trisaccharide" RELATED [ChEBI:] synonym: "B antigen trisaccharide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBZPOHDTUWNMW-VAVSLJLZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510273 "PubMed citation" xref: CiteXplore:8529660 "PubMed citation" xref: CiteXplore:1473113 "PubMed citation" xref: Reaxys:5858016 "Reaxys Registry Number" xref: CiteXplore:19582848 "PubMed citation" xref: CiteXplore:16442559 "PubMed citation" xref: CiteXplore:12815228 "PubMed citation" xref: CiteXplore:1429589 "PubMed citation" xref: CiteXplore:10724530 "PubMed citation" xref: CiteXplore:10442639 "PubMed citation" xref: CiteXplore:16133831 "PubMed citation" is_a: CHEBI:60243 [Term] id: CHEBI:60393 name: alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a branched sequence." [] synonym: "Kdo(2->8)[Kdo(2->4)]Kdo" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O22" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-15(34)12(3-22(41,44-18)19(35)36)43-24(21(39)40)2-8(28)14(33)17(46-24)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODUXWSZMWJAAPV-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20000757 "PubMed citation" is_a: CHEBI:27150 relationship: has_role CHEBI:53000 [Term] id: CHEBI:60650 name: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A linear trisaccharide, which forms part of the repeating unit of the Salmonella serogroup B oligosaccharide." [] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C18H32O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13/c1-5-7(20)3-8(21)17(28-5)31-15-10(22)9(4-19)29-18(13(15)25)30-14-6(2)27-16(26)12(24)11(14)23/h5-26H,3-4H2,1-2H3/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OACNEKMQXUEJNI-XTJUUCMTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:60946 name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc def: "A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety at the 4-position." [] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha(1,3)Gal-beta(1,4)Glc" RELATED [ChEBI:] synonym: "3'-galactosyllactose" RELATED [ChEBI:] synonym: "alphaGal1-3betaGal1-4Glc" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "Gal-alpha1,3Gal-beta1,4Glc" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODDPRQJTYDIWJU-HLICEBNFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11844492 "PubMed citation" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:11125830 "PubMed citation" xref: Reaxys:5780437 "Reaxys Registry Number" xref: KEGG GLYCAN:G00419 "KEGG GLYCAN" xref: CiteXplore:16494472 "PubMed citation" xref: CiteXplore:10482447 "PubMed citation" xref: CiteXplore:12868864 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:17724458 "PubMed citation" xref: CiteXplore:10096519 "PubMed citation" xref: CiteXplore:7982214 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:59443 name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "An alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre." [] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGal(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODDPRQJTYDIWJU-MDSPGJTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11844492 "PubMed citation" xref: Beilstein:7343634 "Beilstein Registry Number" xref: Reaxys:7343634 "Reaxys Registry Number" xref: CiteXplore:9458010 "PubMed citation" xref: CiteXplore:11792992 "PubMed citation" xref: CiteXplore:7521740 "PubMed citation" xref: CiteXplore:7982214 "PubMed citation" is_a: CHEBI:60946 [Term] id: CHEBI:60948 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc def: "A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." [] synonym: "4'-galactosyllactose" RELATED [ChEBI:] synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "Galalpha1-4Gal-beta1-4Glc" RELATED [ChEBI:] synonym: "Galalpha1-4Gal-beta1-4Glc~OH" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal-alpha1,4Gal-beta1,4-Glc" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "Gal-alpha-1,4-Gal-beta-1,4-Glc" RELATED [ChEBI:] synonym: "4-O-(4-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose" RELATED [ChemIDplus:] synonym: "Pk" RELATED [ChEBI:] synonym: "Galalpha1,4Gal-beta1,4Glc" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-ANKSBSNASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80446-87-3 "CAS Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: CiteXplore:9538266 "PubMed citation" xref: CiteXplore:12020649 "PubMed citation" xref: Reaxys:5386141 "Reaxys Registry Number" xref: CiteXplore:2292729 "PubMed citation" xref: CiteXplore:2456994 "PubMed citation" xref: KEGG GLYCAN:G03416 "KEGG GLYCAN" xref: CiteXplore:16133831 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61306 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages" [] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)3" RELATED [KEGG GLYCAN:] synonym: "Manalpha1->3Manalpha1->2Man" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHAOFBCHXGZGOR-CCFXQEQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18047546 "PubMed citation" xref: CiteXplore:8898075 "PubMed citation" xref: KEGG GLYCAN:G01079 "KEGG GLYCAN" xref: Reaxys:7837762 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:64167 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp def: "alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre." [] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "Manalpha1->3Manalpha1->2Manalpha" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "Mannotriose" RELATED [ChemIDplus:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHAOFBCHXGZGOR-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6817-81-8 "CAS Registry Number" xref: Reaxys:5660027 "Reaxys Registry Number" xref: CiteXplore:22326546 "PubMed citation" is_a: CHEBI:61306 [Term] id: CHEBI:61611 name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A trisaccharide consisting of three alpha-(1->6)-linked D-mannopyranose units with undefined stereochemistry at the reducing end." [] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "(Man)3" RELATED [KEGG GLYCAN:] synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-WHFFQBEVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4770813 "Reaxys Registry Number" xref: CiteXplore:8898075 "PubMed citation" xref: KEGG GLYCAN:G00430 "KEGG GLYCAN" xref: CiteXplore:1933932 "PubMed citation" xref: CiteXplore:1368530 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61612 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)- and alpha-(1->6)-linkages" [] synonym: "(Man)3" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEEQIADBUWFDPO-UEANRVJISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1368530 "PubMed citation" xref: KEGG GLYCAN:G00840 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:61613 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)-linkages" [] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)3" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-CCFXQEQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" xref: KEGG GLYCAN:G00418 "KEGG GLYCAN" xref: Reaxys:4215899 "Reaxys Registry Number" xref: CiteXplore:1368530 "PubMed citation" xref: CiteXplore:2164449 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61762 name: beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-D-Glcp def: "A linear trisaccharide consisting of three D-glucose units joined by beta-(1->2)-linkages" [] synonym: "beta-D-Glc-(1->2)-beta-D-Glc-(1->2)-D-Glc" RELATED [ChEBI:] synonym: "(Glc)3" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-D-glucose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-FYHZSNTMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3146022 "PubMed citation" xref: Reaxys:5913807 "Reaxys Registry Number" xref: KEGG GLYCAN:G02498 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:61763 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A linear trisaccharide consisting of three L-rhamose units joined by alpha-(1->2)-linkages" [] synonym: "(LRha)3" RELATED [KEGG GLYCAN:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "C18H32O13" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13/c1-4-8(20)11(23)14(16(26)27-4)30-18-15(12(24)9(21)6(3)29-18)31-17-13(25)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIMGRECQNMYJCY-AXAHEAMVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:10219949 "Reaxys Registry Number" xref: KEGG GLYCAN:G00768 "KEGG GLYCAN" xref: CiteXplore:1708356 "PubMed citation" is_a: CHEBI:27150 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61765 name: beta-(1->6)-galactotriose def: "A trisaccharide composed of three beta-D-galactose units joined by (1->6)-linkages." [] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)3" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-GDNUZVBLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: KEGG GLYCAN:G00442 "KEGG GLYCAN" xref: Reaxys:1358960 "Reaxys Registry Number" xref: CiteXplore:12433484 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61771 name: beta-(1->3)-galactotriose def: "A trisaccharide composed of three beta-D-galactose units joined by (1->3)-linkages." [] synonym: "beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "(Gal)3" RELATED [KEGG GLYCAN:] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-BNXXFJMQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: KEGG GLYCAN:G00830 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:40896 name: beta-(1->4)-galactotriose def: "A trisaccharide composed of three beta-D-galactose units joined by (1->4)-linkages." [] synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-XJJKTWKOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: PDBeChem:B4G "PDBeChem" xref: Reaxys:8375514 "Reaxys Registry Number" xref: CiteXplore:10230039 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61773 name: alpha-L-Araf-(1->3)-beta-D-Galp-(1->6)-D-Galp def: "A linear trisaccharide composed of D-galactose having a alpha-L-arabinosyl-(1->3)-beta-D-galactosyl moiety attached at the 6-position" [] synonym: "alpha-L-arabinofuranosyl-(1->3)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-arabinosyl-(1->3)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "alpha-L-Ara-(1->3)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "C17H30O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O15/c18-1-4-7(20)12(25)17(31-4)32-14-9(22)5(2-19)30-16(13(14)26)28-3-6-8(21)10(23)11(24)15(27)29-6/h4-27H,1-3H2/t4-,5+,6+,7-,8-,9-,10-,11+,12+,13+,14-,15?,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXZHHOFKMMSAJE-WGVCGZQMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61782 name: beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear trisaccharide consisting of three D-mannose units joined by sequential beta-(1->2)- and alpha-(1->2)-linkages." [] synonym: "beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "Manpbeta1-2Manpalphal-2Man" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)3" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-OBTQOVPTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3912042 "PubMed citation" xref: KEGG GLYCAN:G01381 "KEGG GLYCAN" xref: CiteXplore:1373405 "PubMed citation" xref: Reaxys:5780434 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:61856 name: beta-L-Rhap-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp def: "A trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose." [] synonym: "beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:] synonym: "beta-L-Rha-(1->4)-beta-D-Glc-(1->4)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-beta-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)8(22)12(26)17(29-4)32-15-6(3-20)31-18(13(27)10(15)24)33-14-5(2-19)30-16(28)11(25)9(14)23/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRSXSNOOHWJZDV-OYGSXECQSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7509318 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:61867 name: alpha-L-Rhap-(1->2)-beta-D-Galp-(1->4)-beta-L-Rhap def: "A trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose." [] synonym: "alpha-L-Rha-(1->2)-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O14/c1-4-7(20)9(22)13(26)17(29-4)32-15-10(23)8(21)6(3-19)30-18(15)31-14-5(2)28-16(27)12(25)11(14)24/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13+,14-,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYLWGKGMZIXON-INNYRQIPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7509318 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:27649 name: isomaltotriose alt_id: CHEBI:24902 alt_id: CHEBI:6027 def: "A trisaccharide that has formula C18H32O16." [] synonym: "Isomaltotri-itol" RELATED [KEGG COMPOUND:] synonym: "Isomaltosaccharide" RELATED [KEGG COMPOUND:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose" RELATED [ChemIDplus:] synonym: "Isomaltotriose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWBNHMXJMCXLU-BLAUPYHCSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1178506 "ChEMBL COMPOUND" xref: KEGG COMPOUND:3371-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C02160 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:62056 name: alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->3)-alpha-D-Rhap def: "A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage." [] synonym: "alpha-D-Rha-(1-2)-alpha-D-Rha-(1-3)-alpha-D-Rha" RELATED [ChEBI:] synonym: "alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranose" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->3)-alpha-D-Rha" RELATED [ChEBI:] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)31-15-11(23)8(20)5(2)29-18(15)30-14-9(21)6(3)27-16(26)13(14)25/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJAJSBJJXYAWJW-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:27150 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62058 name: alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap def: "A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage." [] synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranose" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1-3)-alpha-D-Rha-(1-2)-alpha-D-Rha" RELATED [ChEBI:] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13/c1-4-8(20)11(23)15(16(26)27-4)31-18-13(25)14(9(21)6(3)29-18)30-17-12(24)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSPGNJQPCHJVFG-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8932301 "PubMed citation" xref: Reaxys:9597914 "Reaxys Registry Number" is_a: CHEBI:27150 relationship: has_role CHEBI:53000 [Term] id: CHEBI:62061 name: alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap def: "A trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively." [] synonym: "alpha-D-rhamnopyranosyl-(1->2)-[alpha-D-rhamnopyranosyl-(1->3)]-alpha-D-rhamnopyranose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-[6-deoxy-alpha-D-mannopyranosyl-(1->3)]-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rha-(1->2)-[alpha-D-Rha-(1->3)]-alpha-D-Rha" RELATED [ChEBI:] synonym: "alpha-D-Rha-(1-2)-[alpha-D-Rha-(1-3)]-alpha-D-Rha" RELATED [ChEBI:] synonym: "C18H32O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)30-14-9(21)6(3)27-16(26)15(14)31-18-13(25)11(23)8(20)5(2)29-18/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FLQJAMBLHDQHJK-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8932301 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62104 name: alpha-D-galactosyl-(1->6)-alpha,alpha-trehalose def: "A trisaccharide with a structure in which a galactosyl residue is linked alpha(1->6) to alpha,alpha-trehalose." [] synonym: "alpha-D-Galactopyranosyl(1->6)trehalose" RELATED [ChEBI:] synonym: "alpha-D-Galactopyranosyl-(1->6)-trehalose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gal(alpha1-6)trehalose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPQYDVAIBALJDC-SWANJTMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7688662 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62114 name: beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-Glcp def: "A trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end." [] synonym: "beta-D-glucosyl-(1->3)-beta-D-glucuronosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "(Glc)2 (GlcA)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Glc-(1->3)-beta-D-GlcA-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O17" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)34-13-10(26)14(15(28)29)35-18(11(13)27)33-12-4(2-20)31-16(30)8(24)7(12)23/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,16-,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGYAYLOJBIVIL-DNZDHMGISA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G08229 "KEGG GLYCAN" xref: CiteXplore:14638780 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62145 name: beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position." [] synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4(20)15-11(25)14(28)18(34-15)31-3-6-8(22)10(24)13(27)17(33-6)30-2-5-7(21)9(23)12(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIVQKQRXNQELBG-RQRWEYPZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12851285 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62373 name: alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp def: "A branched trisaccharide consisting of beta-D-mannose having beta-D-xylosyl and alpha-D-mannosyl residues attached at the 2- and 6-positions respectively." [] synonym: "alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man" RELATED [ChEBI:] synonym: "C17H30O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30O15/c18-1-5-8(21)10(23)13(26)16(31-5)29-3-6-9(22)11(24)14(15(27)30-6)32-17-12(25)7(20)4(19)2-28-17/h4-27H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12-,13+,14+,15-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFRSBPSLWCTVBP-LASNEUDCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21237664 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62785 name: beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp def: "A trisaccharide consisting of three mannose units connected via beta-(1->4) linkages." [] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)3" RELATED [KEGG GLYCAN:] synonym: "beta-D-Man-(1->4)-beta-D-Man-(1->4)-D-Man" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-D-mannose" RELATED [ChEBI:] synonym: "Mannotriose" RELATED [KEGG GLYCAN:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-CUGKXTJTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00346 "KEGG GLYCAN" xref: Reaxys:1358944 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:62795 name: beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp def: "A trisaccharide consisting of three beta-D-mannose units connected via (1->4) linkages." [] synonym: "beta-D-Man-(1->4)-beta-D-Man-(1->4)-beta-D-Man" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-beta-D-mannose" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-PMNVVCTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1358949 "Reaxys Registry Number" is_a: CHEBI:62785 [Term] id: CHEBI:62780 name: nigerotriose def: "A trisaccharide consisting of three glucose units connected via alpha-(1->3) linkages." [] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-D-Glc" RELATED [ChEBI:] synonym: "Nigerosaccharide" RELATED [KEGG GLYCAN:] synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-VXXRBQRTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10877092 "PubMed citation" xref: CiteXplore:1591756 "PubMed citation" xref: CiteXplore:370 "PubMed citation" xref: CiteXplore:2413122 "PubMed citation" xref: KEGG GLYCAN:G00402 "KEGG GLYCAN" xref: Reaxys:1631911 "Reaxys Registry Number" xref: CiteXplore:4808707 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62798 name: alpha-nigerotriose def: "A trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages." [] synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Glcp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-OSFBVWQMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1443473 "Reaxys Registry Number" xref: CiteXplore:18314096 "PubMed citation" is_a: CHEBI:62780 [Term] id: CHEBI:62777 name: maltotriulose def: "A trisaccharide consisting of two glucose residues and one fructose (at the reducing end, connected by sequential alpha-(1->4)-linkages." [] synonym: "alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-Fru" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Fru)1 (Glc)2" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Fruf" RELATED [ChEBI:] synonym: "alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-D-fructose" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)9(24)11(26)16(30-5)32-13-6(2-20)31-17(12(27)10(13)25)33-14-7(3-21)34-18(29,4-22)15(14)28/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16-,17-,18?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGPATWVHNYVVEE-SKPZHCOCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G03556 "KEGG GLYCAN" xref: CiteXplore:5690932 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62781 name: alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-L-Araf def: "A trisaccharide consisting of three L-arabinose units connected via alpha-(1->5) linkages." [] synonym: "arabinotriose" RELATED [ChEBI:] synonym: "alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-L-arabinose" RELATED [ChEBI:] synonym: "alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-L-Ara" RELATED [ChEBI:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUGBMVAQMSBUQH-AVVLTFFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19505290 "PubMed citation" xref: CiteXplore:20732678 "PubMed citation" xref: Reaxys:9526831 "Reaxys Registry Number" xref: CiteXplore:20693325 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62799 name: alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-alpha-L-Araf def: "A trisaccharide consisting of three alpha-L-arabinose units connected via (1->5) linkages." [] synonym: "alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-alpha-L-Ara" RELATED [ChEBI:] synonym: "alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-alpha-L-arabinose" RELATED [ChEBI:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUGBMVAQMSBUQH-BGHOBRCPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9526831 "Reaxys Registry Number" is_a: CHEBI:62781 [Term] id: CHEBI:62783 name: beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-D-Xylp def: "A trisaccharide consisting of three D-xylose units connected via beta-(1->4)-linkages." [] synonym: "beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-D-Xyl" RELATED [ChEBI:] synonym: "xylotriose" RELATED [ChEBI:] synonym: "beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-D-xylose" RELATED [ChEBI:] synonym: "(Xyl)3" RELATED [KEGG GLYCAN:] synonym: "Xylosaccharide" RELATED [KEGG GLYCAN:] synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13?,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCSJTDYCNQHPRJ-FDVJSPBESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1298371 "Reaxys Registry Number" xref: KEGG GLYCAN:G00279 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:62797 name: beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp def: "A trisaccharide consisting of three beta-D-xylose units connected via (1->4)-linkages." [] synonym: "beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-beta-D-Xyl" RELATED [ChEBI:] synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-beta-D-xylosyl" RELATED [ChEBI:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1298372 "Reaxys Registry Number" is_a: CHEBI:62783 [Term] id: CHEBI:62948 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A trisaccharide consisting of beta-D-glucose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alphaFuc(1-2)betaGal(1-4)betaGlc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:] synonym: "H type 6" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNFSYLYCDAVZGP-OHWKOEMOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:62949 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp def: "A trisaccharide consisting of beta-D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 3-position." [] synonym: "alphaFuc(1-2)betaGal(1-3)betaGal" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:] synonym: "H type 5" RELATED [ChEBI:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-11(25)8(22)5(2-19)31-18(15)32-14-9(23)6(3-20)30-16(28)13(14)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAGCYJQYIZLILX-UZXJMBPOSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8737251 "PubMed citation" xref: CiteXplore:1609521 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:63141 name: beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp def: "A linear trisaccharide comprising D-glucose (at the reducing end) having a beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." [] synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-O-beta-D-galactosyl-D-lactose" RELATED [ChEBI:] synonym: "4-O-(4-O-beta-D-galactosyl-beta-D-galactosyl)-D-glucose" RELATED [ChEBI:] synonym: "Galbeta1-4Galbeta1-4Glc" RELATED [ChEBI:] synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:] synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:] synonym: "4-O-(4-O-beta-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-Gal-(1->4)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:] synonym: "Galbeta1,4Galbeta1,4Glc" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-YXENHOCSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16442513 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: KEGG GLYCAN:G00359 "KEGG GLYCAN" xref: Reaxys:1358947 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:63259 name: beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp def: "A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively." [] synonym: "beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" EXACT [UniProt:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRQJBCBCTFLT-XXFCETQUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16630576 "PubMed citation" xref: CiteXplore:16893885 "PubMed citation" xref: CiteXplore:15148314 "PubMed citation" xref: CiteXplore:10441389 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:64170 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp def: "A linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing end anomeric centre)." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:] synonym: "Manbeta1->2Manbeta1->2Manalpha" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-QGVHWXALSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18788729 "PubMed citation" xref: CiteXplore:22326546 "PubMed citation" xref: Reaxys:19194456 "Reaxys Registry Number" is_a: CHEBI:27150 [Term] id: CHEBI:65014 name: 4-deoxy-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose def: "A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4." [] synonym: "4-deoxy-beta-D-lyxo-hexopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Manp4d-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp" RELATED [JCBN:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c19-2-5-1-6(22)9(23)17(29-5)33-15-13(27)11(25)8(4-21)31-18(15)32-14-12(26)10(24)7(3-20)30-16(14)28/h5-28H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZISPSKJFCUVDN-DBJGIPHCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22493450 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:65020 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose def: "A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp4d" RELATED [JCBN:] synonym: "C18H32O15" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H32O15/c19-2-5-1-6(22)14(16(28)29-5)32-18-15(12(26)10(24)8(4-21)31-18)33-17-13(27)11(25)9(23)7(3-20)30-17/h5-28H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14-,15-,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLCNLNHIQSQEBY-LALAKBDGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22493450 "PubMed citation" is_a: CHEBI:27150 [Term] id: CHEBI:35369 name: pentasaccharide def: "An oligomer comprising five monomeric monosaccharide units." [] synonym: "pentasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 [Term] id: CHEBI:28586 name: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside alt_id: CHEBI:22764 alt_id: CHEBI:10371 is_a: CHEBI:35369 [Term] id: CHEBI:59407 name: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A branched pentasaccharide epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "RG(A)MR" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-D-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C30H52O22" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYMMEMNZIHSXEZ-BLAKMWPASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:35369 relationship: has_role CHEBI:53000 [Term] id: CHEBI:59494 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp def: "A linear pentasaccharide consisiting of five D-mannose residues all joined via (1->2)-linkages." [] synonym: "LM5" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUCVGTXBQBBNA-ZPTICZJCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12787022 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:59518 name: beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo def: "The pentasaccharide epitope from Haemophilus influenzae MAHI 4." [] synonym: "beta-D-Gal-(1->2)-L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->2)-L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "C35H60O31" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60O31/c36-2-8(42)22-16(49)18(51)29(65-33-28(17(50)15(48)23(61-33)9(43)3-37)64-30-19(52)14(47)13(46)12(6-40)58-30)32(60-22)63-27-20(53)24(10(44)4-38)59-31(21(27)54)62-25-7(41)1-35(57,34(55)56)66-26(25)11(45)5-39/h7-33,36-54,57H,1-6H2,(H,55,56)/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCUZICTXUSESR-CFWVAZGNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8938639 "PubMed citation" is_a: CHEBI:35369 relationship: has_role CHEBI:53000 [Term] id: CHEBI:61075 name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-D-Manp def: "A branched pentasaccharide consisting of five D-mannosyl residues linked via alpha(1->3) and alpha(1->6) glycosidic bonds." [] synonym: "alpha-D-Man-(1right3)-[alpha-D-Man-(1right6)-[alpha-D-Man-(1right3)]-alpha-D-Man-(1right6)]-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(34)16(39)19(42)27(51-6)48-5-10-15(38)25(56-30-21(44)18(41)13(36)8(3-33)53-30)23(46)28(54-10)49-4-9-14(37)24(22(45)26(47)50-9)55-29-20(43)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKSKGIYZFBXTSY-AXCHSLTKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7510547 "PubMed citation" xref: Reaxys:9182805 "Reaxys Registry Number" is_a: CHEBI:35369 [Term] id: CHEBI:61309 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear pentasaccharide composed of five D-mannose units, connected by alpha-linkages." [] synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannpyranoose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mannopentaose" RELATED [KEGG GLYCAN:] synonym: "(Man)5" RELATED [KEGG GLYCAN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)23(26(47)48-6)54-29-25(19(44)14(39)8(3-33)51-29)56-30-24(18(43)13(38)9(4-34)52-30)55-28-21(46)22(15(40)10(5-35)50-28)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEILDJFXFAIOMK-WQCXAXTQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00556 "KEGG GLYCAN" xref: CiteXplore:1368047 "PubMed citation" xref: CiteXplore:8898075 "PubMed citation" xref: CiteXplore:2164449 "PubMed citation" xref: Reaxys:4225933 "Reaxys Registry Number" is_a: CHEBI:35369 [Term] id: CHEBI:61315 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp def: "A branched pentasaccharide composed of five D-mannose units, linked as shown" [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-D-Man" RELATED [ChEBI:] synonym: "Manalpha1->2Manalpha1->2(Manalpha1->2Manalpha1->6)Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(Man)5" RELATED [KEGG GLYCAN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(35)16(40)21(45)27(50-6)55-24-19(43)13(37)8(3-33)52-29(24)48-5-10-15(39)18(42)23(26(47)49-10)54-30-25(20(44)14(38)9(4-34)53-30)56-28-22(46)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBMHIUXGCQHSY-UTSNXQORSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G07284 "KEGG GLYCAN" xref: CiteXplore:8898075 "PubMed citation" xref: Reaxys:7243830 "Reaxys Registry Number" is_a: CHEBI:35369 [Term] id: CHEBI:61621 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp def: "A linear pentasaccharide comprising five mannose residues joined by sequential alpha-(1->2)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "(Man)5" RELATED [KEGG GLYCAN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(35)17(41)22(46)27(50-6)54-24-19(43)13(37)8(3-33)52-29(24)56-25-20(44)14(38)9(4-34)53-30(25)55-23-18(42)12(36)7(2-32)51-28(23)48-5-10-15(39)16(40)21(45)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COWIPTBPQFKYNU-ZINAIKTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G07050 "KEGG GLYCAN" xref: CiteXplore:1368530 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:61622 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear pentasaccharide comprising five mannose residues all joined by alpha-(1->2)-linkages." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "(Man)5" RELATED [KEGG GLYCAN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUCVGTXBQBBNA-WQCXAXTQSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6050304 "Reaxys Registry Number" xref: KEGG GLYCAN:G01480 "KEGG GLYCAN" xref: CiteXplore:1368530 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:61624 name: alpha-D-Glcp-(1->6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages." [] synonym: "alpha-D-Glc-(1->6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "(Glc)1 (Man)4" RELATED [KEGG GLYCAN:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosyl-(1->6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-12(36)18(42)23(26(47)49-6)54-29-25(20(44)14(38)8(3-33)51-29)56-30-24(19(43)13(37)9(4-34)52-30)55-28-22(46)17(41)15(39)10(53-28)5-48-27-21(45)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEFMIEPKNLKKPG-NHZFZTOQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G02355 "KEGG GLYCAN" xref: CiteXplore:1368530 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:62143 name: beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-D-Manp def: "A pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end." [] synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6(35)22-13(38)19(44)28(53-22)50-8(3-33)24-15(40)21(46)30(55-24)52-9(4-34)25-16(41)20(45)29(56-25)51-7(2-32)23-14(39)18(43)27(54-23)48-5-10-11(36)12(37)17(42)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWTPKPPXADFXFB-RSPIDBDASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12851285 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:62557 name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp def: "A linear pentasaccharide comprising five mannose units joined by alpha-(1->6)-linkages." [] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKJNEIZIUZSCIE-LVHGYZJTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:62657 name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A branched pentasaccharide consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively." [] synonym: "Manalpha1->3(Manalpha1->6)Manalpha1->2Manalpha1->2Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "Mannopentaose" RELATED [KEGG GLYCAN:] synonym: "(Man)5" RELATED [KEGG GLYCAN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-13(37)18(42)24(26(47)49-6)55-30-25(19(43)14(38)9(4-34)52-30)56-29-22(46)23(54-28-21(45)17(41)12(36)8(3-33)51-28)15(39)10(53-29)5-48-27-20(44)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YETHWGOYCQLNKG-FHERGOJNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8898075 "PubMed citation" xref: KEGG GLYCAN:G07153 "KEGG GLYCAN" is_a: CHEBI:35369 [Term] id: CHEBI:62976 name: cellopentaose def: "A pentasaccharide comprised of five D-glucose residues connected by beta(1->4) linkages." [] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNIPWXXIGNQQF-XHCCAYEESA-N" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00546 "KEGG GLYCAN" xref: CiteXplore:20921370 "PubMed citation" xref: Reaxys:1418065 "Reaxys Registry Number" xref: CiteXplore:21454578 "PubMed citation" is_a: CHEBI:35369 [Term] id: CHEBI:49536 name: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp-(1->4) is_a: CHEBI:62976 [Term] id: CHEBI:62975 name: galactopentaose def: "A pentasaccharide comprised of galactose residues." [] synonym: "galactopentaoses" RELATED [ChEBI:] is_a: CHEBI:35369 [Term] id: CHEBI:63142 name: beta(1->3)-D-galactopentaose def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->3)." [] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [JCBN:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUQINGLDFWYORW-KZYLRUPRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:62975 [Term] id: CHEBI:63143 name: beta(1->4)-D-galactopentaose def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->4)." [] synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNIPWXXIGNQQF-CRENBMRLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8384102 "Reaxys Registry Number" is_a: CHEBI:62975 [Term] id: CHEBI:63144 name: beta(1->6)-D-galactopentaose def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->6)." [] synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKJNEIZIUZSCIE-ATUSZKIJSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9893904 "Reaxys Registry Number" is_a: CHEBI:62975 [Term] id: CHEBI:63299 name: carbohydrate derivative def: "Any organooxygen compound derived from a carbohydrate by replacement of one or more hydroxy group(s) by an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds." [] synonym: "derivatized carbohydrates" RELATED [ChEBI:] synonym: "derivatized carbohydrate" RELATED [ChEBI:] synonym: "derivatised carbohydrates" RELATED [ChEBI:] synonym: "carbohydrate derivatives" RELATED [ChEBI:] synonym: "derivatised carbohydrate" RELATED [ChEBI:] is_a: CHEBI:36963 relationship: has_functional_parent CHEBI:16646 [Term] id: CHEBI:52782 name: O-acyl carbohydrate def: "A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent." [] synonym: "O-acyl carbohydrates" RELATED [ChEBI:] is_a: CHEBI:63299 [Term] id: CHEBI:62281 name: 5-O-(trans-feruloyl)-L-arabinofuranose def: "The O-acyl carbohydrate that is L-arabinofuranose trans-feruloylated at position 5." [] synonym: "5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ara1F" RELATED [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H18O8/c1-21-10-6-8(2-4-9(10)16)3-5-12(17)22-7-11-13(18)14(19)15(20)23-11/h2-6,11,13-16,18-20H,7H2,1H3/b5-3+/t11-,13-,14+,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDEXCUQHBTVULQ-PQRDISFUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15221383 "PubMed citation" xref: Reaxys:7080322 "Reaxys Registry Number" is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:6178 [Term] id: CHEBI:62282 name: 6-O-(trans-feruloyl)-D-galactopyranose def: "The O-acyl carbohydrate that is D-galactopyranose trans-feruloylated at position 6." [] synonym: "6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13+,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNFIOGAAUPIPC-RSOBVVHTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15221383 "PubMed citation" xref: CiteXplore:9805328 "PubMed citation" is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:59475 name: 6-O-acyl-D-glucose def: "A monosaccharide derivative that is a D-glucose derivative having an acyl group at the O-6 position." [] synonym: "6-O-acyl-D-glucoses" RELATED [ChEBI:] is_a: CHEBI:52782 is_a: CHEBI:63367 [Term] id: CHEBI:59474 name: glucose 6-monomycolate def: "The 6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl] derivative of D-glucopyranose." [] synonym: "6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GMM" RELATED [ChEBI:] synonym: "C86H166O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/b24-23+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LITMFGVPUPMOEV-SHMQUVLJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9323206 "PubMed citation" is_a: CHEBI:59475 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:17901 name: 6-O-acetyl-D-glucose alt_id: CHEBI:20693 alt_id: CHEBI:2166 alt_id: CHEBI:12204 def: "A 6-O-acyl-D-glucose that has formula C8H14O7." [] synonym: "6-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-acetyl-D-glucose" RELATED [ChEBI:] synonym: "6-Acetyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C8H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILLOJQCWUBEHBA-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02655 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:59475 [Term] id: CHEBI:62111 name: 6-O-acetyl-beta-D-glucose def: "6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta." [] synonym: "6-O-acetyl beta-D-glucose" RELATED [ChEBI:] synonym: "6-monoacetate-beta-D-glucose" RELATED [ChEBI:] synonym: "O(6)-acetyl-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucose-6-monoacetate" RELATED [ChEBI:] synonym: "beta-D-glucose 6-monoacetate" RELATED [ChEBI:] synonym: "C8H14O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILLOJQCWUBEHBA-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1727966 "Reaxys Registry Number" xref: SUBMITTER:CPD-522 "MetaCyc" is_a: CHEBI:17901 [Term] id: CHEBI:60925 name: glucose 6-monomycolate (C46) def: "A 6-O-acyl-D-glucose where the acyl group is 3-hydroxy-2-tetradecyldotriacontanoyl." [] synonym: "glucose 6-monomycolate" RELATED [ChEBI:] synonym: "GMM (C46)" RELATED [ChEBI:] synonym: "D-glucose 6-monomycolate" RELATED [ChEBI:] synonym: "6-O-(3-hydroxy-2-tetradecyldotriacontanoyl)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H102O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H102O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46(53)45(42-40-38-36-34-32-16-14-12-10-8-6-4-2)51(57)59-44-47-48(54)49(55)50(56)52(58)60-47/h45-50,52-56,58H,3-44H2,1-2H3/t45?,46?,47-,48-,49+,50-,52?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZSVACHAYJGFOD-GKVQJMFESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20519644 "PubMed citation" is_a: CHEBI:59475 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:59422 name: 2-O-acetyl alpha-L-rhamnose def: "A monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose." [] synonym: "2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-acetyl-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-acetyl alpha-L-Rhap" RELATED [ChEBI:] synonym: "C8H14O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAMRSAWASNAFCK-IMSDGWMTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" relationship: has_functional_parent CHEBI:27907 is_a: CHEBI:52782 is_a: CHEBI:63367 [Term] id: CHEBI:63145 name: penta-O-acetyl-alpha-D-galactose def: "An O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents." [] synonym: "alpha-D-galactose pentaacetate" RELATED [ChEBI:] synonym: "1,2,3,4,6-penta-O-acetyl-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6-penta-O-acetyl-alpha-D-galactose" RELATED [ChEBI:] synonym: "pentaacetyl-alpha-D-galactose" RELATED [ChEBI:] synonym: "alpha-D-galactose 1,2,3,4,6-pentaacetate" RELATED [ChEBI:] synonym: "alpha-D-galactose penta-acetate" RELATED [ChEBI:] synonym: "1,2,3,4,6-pentaacetyl-alpha-D-galactose" RELATED [ChEBI:] synonym: "C16H22O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPTITAGPBXDDGR-CWVYHPPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18433739 "PubMed citation" xref: CiteXplore:9523357 "PubMed citation" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:20196587 "PubMed citation" xref: Reaxys:98854 "Reaxys Registry Number" xref: CiteXplore:10075107 "PubMed citation" xref: CiteXplore:18440500 "PubMed citation" xref: CiteXplore:9855706 "PubMed citation" is_a: CHEBI:52782 relationship: has_functional_parent CHEBI:28061 relationship: has_role CHEBI:63146 [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic relationship: has_role CHEBI:22582 is_a: CHEBI:63299 [Term] id: CHEBI:22507 name: aminoglycoside antibiotic synonym: "aminoglycoside antibiotics" RELATED [ChEBI:] is_a: CHEBI:23007 is_a: CHEBI:47779 [Term] id: CHEBI:42768 name: geneticin alt_id: CHEBI:33028 alt_id: CHEBI:42764 def: "An aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotic G 418" RELATED [ChemIDplus:] synonym: "G 418" RELATED [ChemIDplus:] synonym: "GENETICIN" EXACT [PDBeChem:] synonym: "C20H40N4O10" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRZYSWJRSDMWLG-CAXSIQPQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB04263 "DrugBank" xref: KEGG COMPOUND:C17703 "KEGG COMPOUND" xref: ChemIDplus:49863-47-0 "CAS Registry Number" xref: ChemIDplus:1669188 "Beilstein Registry Number" xref: PDBeChem:GET "PDBeChem" is_a: CHEBI:22507 relationship: has_role CHEBI:35441 relationship: has_role CHEBI:35442 relationship: has_role CHEBI:35820 relationship: has_role CHEBI:35818 [Term] id: CHEBI:20856 name: C-glycoside antibiotic is_a: CHEBI:23007 is_a: CHEBI:20857 [Term] id: CHEBI:24392 name: glycolipid antibiotic synonym: "glycolipid antibiotics" RELATED [ChEBI:] is_a: CHEBI:23007 [Term] id: CHEBI:21730 name: N-glycosyl antibiotic is_a: CHEBI:23007 [Term] id: CHEBI:26815 name: sugar antibiotic is_a: CHEBI:23007 [Term] id: CHEBI:63161 name: glycosyl compound def: "A carbohydrate derivative arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to an oxygen, carbon, nitrogen or sulfur atom of a separate entity." [] synonym: "glycosyl compounds" RELATED [ChEBI:] is_a: CHEBI:63299 [Term] id: CHEBI:24400 name: glycoside def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, which itself may be derived from a saccharide and chalcogen replacements thereof (RS-, RSe-). The bond between the glycosyl group and the OR group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] synonym: "O-glycosides" RELATED [ChEBI:] synonym: "O-glycoside" RELATED [ChEBI:] synonym: "glycosides" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosides" RELATED [ChEBI:] is_a: CHEBI:63161 [Term] id: CHEBI:24215 name: gentiobioside synonym: "gentiobiosides" RELATED [ChEBI:] synonym: "gentiobioside" EXACT [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24216 name: gentiobiosylthevetoside synonym: "gentiobiosylthevetoside" EXACT [ChEBI:] synonym: "gentiobiosylthevetosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:25302 name: methyl glycoside synonym: "methyl glycoside" EXACT [ChEBI:] synonym: "methylglycosides" RELATED [ChEBI:] synonym: "methyl glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:25299 name: methyl glucoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:25302 is_a: CHEBI:24278 [Term] id: CHEBI:37657 name: methyl D-glucoside def: "A methyl glucoside that has formula C7H14O6." [] synonym: "methyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Methyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-WLDMJGECSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3149-68-6 "CAS Registry Number" is_a: CHEBI:25299 [Term] id: CHEBI:320061 name: methyl alpha-D-glucopyranoside alt_id: CHEBI:42974 def: "An alpha-D-glucopyranoside having a methyl substituent at the anomeric position." [] synonym: "1-O-methyl-alpha-D-glucoside" RELATED [ChEBI:] synonym: "alpha-Methyl-D-glucoside" RELATED [ChemIDplus:] synonym: "Methyl alpha-D-glucoside" RELATED [ChemIDplus:] synonym: "alpha-Methyl D-glucose ether" RELATED [NIST Chemistry WebBook:] synonym: "methyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-methyl-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-Methylglucoside" RELATED [ChemIDplus:] synonym: "1-O-methyl-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "alpha-D-methyl glucoside" RELATED [ChEBI:] synonym: "Me alpha-Glc" RELATED [ChEBI:] synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-ZFYZTMLRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:81568 "Reaxys Registry Number" xref: CiteXplore:3791291 "PubMed citation" xref: CiteXplore:1095369 "PubMed citation" xref: CiteXplore:4052413 "PubMed citation" xref: CiteXplore:10692555 "PubMed citation" xref: CiteXplore:7504304 "PubMed citation" xref: CiteXplore:16636060 "PubMed citation" xref: CiteXplore:1256584 "PubMed citation" xref: CiteXplore:3667518 "PubMed citation" xref: CiteXplore:4851869 "PubMed citation" xref: CiteXplore:7171588 "PubMed citation" xref: CiteXplore:1812543 "PubMed citation" xref: CiteXplore:188655 "PubMed citation" xref: Gmelin:83829 "Gmelin Registry Number" xref: CiteXplore:815827 "PubMed citation" xref: CiteXplore:7524207 "PubMed citation" xref: ChemIDplus:97-30-3 "CAS Registry Number" xref: CiteXplore:19330624 "PubMed citation" xref: CiteXplore:2510735 "PubMed citation" xref: NIST Chemistry WebBook:97-30-3 "CAS Registry Number" xref: PDBeChem:GYP "PDBeChem" is_a: CHEBI:22390 is_a: CHEBI:37657 [Term] id: CHEBI:320055 name: methyl beta-D-glucopyranoside alt_id: CHEBI:43887 def: "A beta-D-glucopyranoside having a methyl substituent at the anomeric position." [] synonym: "Methyl beta-d-glucoside" RELATED [DrugBank:] synonym: "1-O-Methyl-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "beta-d-Methylglucopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylglucoside" RELATED [ChemIDplus:] synonym: "methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Beta-methyl-d-glucoside" RELATED [DrugBank:] synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-XUUWZHRGSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19630436 "PubMed citation" xref: CiteXplore:17929936 "PubMed citation" xref: NIST Chemistry WebBook:709-50-2 "CAS Registry Number" xref: Gmelin:408559 "Gmelin Registry Number" xref: CiteXplore:11671987 "PubMed citation" xref: CiteXplore:7504304 "PubMed citation" xref: DrugBank:DB01642 "DrugBank" xref: Beilstein:81567 "Beilstein Registry Number" xref: ChemIDplus:709-50-2 "CAS Registry Number" is_a: CHEBI:22798 is_a: CHEBI:37657 [Term] id: CHEBI:25254 name: methyl mannoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:25169 is_a: CHEBI:25302 [Term] id: CHEBI:43943 name: methyl alpha-D-mannoside alt_id: CHEBI:37652 alt_id: CHEBI:44005 alt_id: CHEBI:43940 def: "A methyl mannoside having alpha-configuration at the anomeric centre." [] synonym: "alpha-methyl-D-mannoside" RELATED [ChEBI:] synonym: "1-O-Methyl-alpha-D-mannopyranoside" RELATED [ChemIDplus:] synonym: "alpha-Methyl mannopyranoside" RELATED [ChemIDplus:] synonym: "methyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl-alpha-D-mannoside" RELATED [ChemIDplus:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-VEIUFWFVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19783018 "PubMed citation" xref: CiteXplore:17348680 "PubMed citation" xref: ChEMBL:426450 "ChEMBL COMPOUND" xref: CiteXplore:2860067 "PubMed citation" xref: Reaxys:81566 "Reaxys Registry Number" xref: CiteXplore:20507142 "PubMed citation" xref: CiteXplore:20096904 "PubMed citation" xref: CiteXplore:18990567 "PubMed citation" xref: CiteXplore:18823619 "PubMed citation" xref: CiteXplore:19856360 "PubMed citation" xref: CiteXplore:19846069 "PubMed citation" xref: Beilstein:81566 "Beilstein Registry Number" xref: ChemIDplus:25281-48-5 "CAS Registry Number" xref: PDBeChem:MMA "PDBeChem" is_a: CHEBI:25254 is_a: CHEBI:27535 [Term] id: CHEBI:37656 name: methyl beta-D-mannoside def: "A methyl mannoside that has formula C7H14O6." [] synonym: "methyl beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-ULQPCXBYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:81565 "Beilstein Registry Number" is_a: CHEBI:25254 is_a: CHEBI:27507 [Term] id: CHEBI:59274 name: methyl L-xylopyranoside def: "The methyl glycoside of L-xylopyranose." [] synonym: "methyl L-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "COC1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBDGHWFPLXXWRD-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:25302 relationship: has_functional_parent CHEBI:59275 [Term] id: CHEBI:60982 name: methyl galactoside def: "A methyl glycoside in which the H of the OH group on C-1 of galactose is replaced by a methyl group." [] synonym: "methylgalactoside" RELATED [ChEBI:] synonym: "methyl galactosides" RELATED [ChEBI:] synonym: "methylgalactosides" RELATED [ChEBI:] is_a: CHEBI:25302 is_a: CHEBI:24163 [Term] id: CHEBI:25263 name: methyl D-galactoside synonym: "methyl D-galactoside" EXACT [ChEBI:] synonym: "methyl D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 is_a: CHEBI:60982 [Term] id: CHEBI:17540 name: methyl beta-D-galactoside alt_id: CHEBI:14593 alt_id: CHEBI:25246 alt_id: CHEBI:6855 alt_id: CHEBI:43859 def: "A beta-D-galactopyranoside having a methyl substituent at the anomeric position." [] synonym: "Methylgalactoside" RELATED [ChemIDplus:] synonym: "Methyl beta-galactoside" RELATED [ChemIDplus:] synonym: "methyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactopyranose methyl glycoside" RELATED [ChemIDplus:] synonym: "GalbetaOMe" RELATED [ChEBI:] synonym: "Methyl galactoside" RELATED [ChemIDplus:] synonym: "Methyl beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "Methyl beta-D-galactopyranoside" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-VOQCIKJUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:7763824 "PubMed citation" xref: CiteXplore:7296561 "PubMed citation" xref: CiteXplore:12392740 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:17340011 "PubMed citation" xref: CiteXplore:6865949 "PubMed citation" xref: CiteXplore:6465901 "PubMed citation" xref: CiteXplore:2454629 "PubMed citation" xref: CiteXplore:14499848 "PubMed citation" xref: CiteXplore:773938 "PubMed citation" xref: CiteXplore:2546596 "PubMed citation" xref: Reaxys:81569 "Reaxys Registry Number" xref: ChemIDplus:1824-94-8 "CAS Registry Number" xref: CiteXplore:7524207 "PubMed citation" xref: NIST Chemistry WebBook:1824-94-8 "CAS Registry Number" xref: CiteXplore:18701091 "PubMed citation" xref: CiteXplore:7407126 "PubMed citation" xref: ChEMBL:549141 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C03619 "KEGG COMPOUND" xref: KEGG COMPOUND:1824-94-8 "CAS Registry Number" xref: PDBeChem:MBG "PDBeChem" is_a: CHEBI:28034 is_a: CHEBI:25263 [Term] id: CHEBI:55507 name: methyl alpha-D-galactoside alt_id: CHEBI:40667 def: "An alpha-D-galactopyranoside having a methyl substituent at the anomeric position." [] synonym: "alpha-methyl D-galactopyranoside" RELATED [ChEBI:] synonym: "alpha-methylgalactoside" RELATED [ChEBI:] synonym: "alpha-methyl D-galactoside" RELATED [ChEBI:] synonym: "Me-alpha-Gal" RELATED [ChEBI:] synonym: "methyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-METHYL-D-GALACTOSIDE" RELATED [PDBeChem:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-PZRMXXKTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3290105 "PubMed citation" xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:81570 "Beilstein Registry Number" xref: ChEMBL:587214 "ChEMBL COMPOUND" xref: ChemIDplus:3396-99-4 "CAS Registry Number" xref: MetaCyc:CPD-3565 "MetaCyc" xref: CiteXplore:17724458 "PubMed citation" xref: Gmelin:408560 "Gmelin Registry Number" xref: CiteXplore:7524207 "PubMed citation" xref: Reaxys:81570 "Reaxys Registry Number" xref: PDBeChem:AMG "PDBeChem" is_a: CHEBI:46953 is_a: CHEBI:25263 [Term] id: CHEBI:61213 name: methyl beta-D-tyvelopyranoside def: "A methyl glycoside having beta-D-tyvelose as the glycoside component." [] synonym: "beta-D-Tyv-OMe" RELATED [ChEBI:] synonym: "methyl beta-D-tyveloside" RELATED [ChEBI:] synonym: "beta-D-Tyv-OCH3" RELATED [ChEBI:] synonym: "methyl 3,6-dideoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 3,6-dideoxy-beta-D-arabino-hexoside" RELATED [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRIBCYZSKHETPK-JRTVQGFMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9008846 "PubMed citation" xref: Reaxys:1341502 "Reaxys Registry Number" is_a: CHEBI:25302 [Term] id: CHEBI:62136 name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe def: "A methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages." [] synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1,3-Gal-beta1,4GlcNAc-beta1-O-Me" RELATED [ChEBI:] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe" RELATED [ChEBI:] synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H73N3O31" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H73N3O31/c1-11(53)44-20-26(59)33(17(8-50)70-38(20)66-4)74-42-31(64)36(24(57)15(6-48)68-42)77-40-22(46-13(3)55)28(61)35(19(10-52)72-40)75-43-32(65)37(25(58)16(7-49)69-43)76-39-21(45-12(2)54)27(60)34(18(9-51)71-39)73-41-30(63)29(62)23(56)14(5-47)67-41/h14-43,47-52,56-65H,5-10H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCFHRGBAIRKQMX-BEAGYCNWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4289455 "Reaxys Registry Number" xref: CiteXplore:6083447 "PubMed citation" is_a: CHEBI:25302 [Term] id: CHEBI:63229 name: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-OMe def: "A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy." [] synonym: "GalNAcalpha1->3GalNAcbeta1->OMe" RELATED [ChEBI:] synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alphaGalNAc(1->3)betaGalNAcOMe" RELATED [ChEBI:] synonym: "methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranoside" RELATED [IUPAC:] synonym: "methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminide" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-OMe" RELATED [ChEBI:] synonym: "C17H30N2O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCJXKIBXIHQTEP-BNTHRHBTSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6830300 "Reaxys Registry Number" xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:25302 [Term] id: CHEBI:63230 name: alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-OMe def: "A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy." [] synonym: "alphaGalNAc(1->3)alphaGalNAcOMe" RELATED [ChEBI:] synonym: "GalNAcalpha1->3GalNAcalpha1->OMe" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-OMe" RELATED [ChEBI:] synonym: "methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminide" RELATED [ChEBI:] synonym: "methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranoside" RELATED [IUPAC:] synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30N2O11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCJXKIBXIHQTEP-VGNHIMHRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:25302 [Term] id: CHEBI:25495 name: neohesperidoside synonym: "neohesperidoside" EXACT [ChEBI:] synonym: "neohesperidosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24587 name: hexosaminide synonym: "hexosaminide" EXACT [ChEBI:] synonym: "hexosaminides" RELATED [ChEBI:] is_a: CHEBI:24586 is_a: CHEBI:24400 [Term] id: CHEBI:20954 name: D-galactosaminide synonym: "D-galactosaminides" RELATED [ChEBI:] synonym: "D-galactosaminide" EXACT [ChEBI:] is_a: CHEBI:24587 [Term] id: CHEBI:28761 name: N-acetyl-D-galactosaminide alt_id: CHEBI:21505 alt_id: CHEBI:7113 synonym: "N-acetyl-D-galactosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02848 "KEGG COMPOUND" is_a: CHEBI:20954 is_a: CHEBI:28000 [Term] id: CHEBI:28257 name: N-acetyl-alpha-D-galactosaminide alt_id: CHEBI:21572 alt_id: CHEBI:7162 synonym: "N-acetyl-alpha-D-galactosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-alpha-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04134 "KEGG COMPOUND" is_a: CHEBI:28761 [Term] id: CHEBI:28495 name: D-galactosyl-N-acetyl-alpha-D-galactosaminide alt_id: CHEBI:4150 alt_id: CHEBI:20972 is_a: CHEBI:28257 is_a: CHEBI:35319 [Term] id: CHEBI:60310 name: 4-nitrophenyl N-acetyl-alpha-D-galactosaminide def: "An N-acetyl-alpha-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position." [] synonym: "p-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl N-acetyl-alpha-D-galactosaminide" EXACT [ChEBI:] synonym: "alpha-D-GalNAc-OC6H4NO2-p" RELATED [ChEBI:] synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMRLTNCLYHKQCK-RGDJUOJXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23646-68-6 "CAS Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: Reaxys:1440346 "Reaxys Registry Number" xref: Beilstein:1440346 "Beilstein Registry Number" xref: CiteXplore:15864747 "PubMed citation" is_a: CHEBI:28257 [Term] id: CHEBI:44096 name: methyl N-acetyl-alpha-D-galactosaminide def: "An N-acetyl-alpha-D-galactosaminide having a methyl substituent at the anomeric position." [] synonym: "alphaGalNAcOMe" RELATED [ChEBI:] synonym: "methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside" RELATED [ChEBI:] synonym: "alpha-D-GalpNAc-OMe" RELATED [ChEBI:] synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "GalNAcalpha1->OMe" RELATED [ChEBI:] synonym: "alpha-D-GalNAc-OMe" RELATED [ChEBI:] synonym: "methyl N-acetyl-alpha-D-galactosaminide" EXACT [ChEBI:] synonym: "C9H17NO6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEVOCXOZYFLVKN-ZEBDFXRSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: PDBeChem:MGC "PDBeChem" xref: Beilstein:85904 "Beilstein Registry Number" xref: Reaxys:6082-22-0 "CAS Registry Number" xref: Reaxys:85904 "Reaxys Registry Number" is_a: CHEBI:28257 [Term] id: CHEBI:60314 name: methyl N-acetyl-beta-D-galactosaminide def: "An N-acetyl-beta-D-galactosaminide having a methyl substituent at the anomeric position." [] synonym: "methyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEVOCXOZYFLVKN-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:85902 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:28257 [Term] id: CHEBI:28451 name: N-acetyl-beta-D-galactosaminide alt_id: CHEBI:21577 alt_id: CHEBI:7167 synonym: "N-acetyl-beta-D-galactosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-beta-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01224 "KEGG COMPOUND" is_a: CHEBI:28761 [Term] id: CHEBI:38406 name: 4-nitrophenyl N-acetyl-beta-D-galactosaminide alt_id: CHEBI:60309 def: "An N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position." [] synonym: "4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMRLTNCLYHKQCK-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14948-96-0 "CAS Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:96194 "Beilstein Registry Number" is_a: CHEBI:28451 [Term] id: CHEBI:35373 name: D-glucosaminide alt_id: CHEBI:20997 alt_id: CHEBI:4165 synonym: "D-glucosaminides" RELATED [ChEBI:] synonym: "D-Glucosaminide" EXACT [KEGG COMPOUND:] synonym: "C12H24N2O10(C6H11NO3)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06023 "KEGG COMPOUND" is_a: CHEBI:24587 [Term] id: CHEBI:28401 name: N-acetyl-D-glucosaminide alt_id: CHEBI:21523 alt_id: CHEBI:7129 synonym: "N-acetyl-D-glucosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-D-glucosaminide" EXACT [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03518 "KEGG COMPOUND" is_a: CHEBI:35373 is_a: CHEBI:28000 [Term] id: CHEBI:61631 name: N-acetyl-beta-D-glucosaminide def: "Any N-acetyl-D-glucosaminide having beta-configuration at the anomeric centre." [] synonym: "N-acetyl-beta-D-glucosaminides" RELATED [ChEBI:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] xref: MetaCyc:BETA-ACETYLGLUCOSAMINIDE "MetaCyc" is_a: CHEBI:28401 [Term] id: CHEBI:61632 name: phenyl N-acetyl-beta-D-glucosaminide def: "An N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent." [] synonym: "phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl beta-N-acetyl-D-glucosaminide" RELATED [ChEBI:] synonym: "phenyl 2-acetamido-2-deoxy-beta-D-glucoside" RELATED [ChEBI:] synonym: "Phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C14H19NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUJDLWWYFIZERS-DHGKCCLASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5574-80-1 "CAS Registry Number" xref: CiteXplore:9873734 "PubMed citation" xref: Reaxys:92364 "Reaxys Registry Number" is_a: CHEBI:61631 [Term] id: CHEBI:62659 name: ethyl N-acetyl-beta-D-glucosaminide def: "An N-acetyl-beta-D-glucosaminide having ethyl as the anomeric substituent." [] synonym: "ethyl beta-N-acetyl-D-glucosaminide" RELATED [ChEBI:] synonym: "ethyl 2-acetamido-2-deoxy-beta-D-glucoside" RELATED [ChEBI:] synonym: "ethyl-beta-N-acetylglucosaminide" RELATED [ChEBI:] synonym: "ethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-ethyl-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:] synonym: "ethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "ethyl 2-(acetylamino)-2-deoxy-beta-D-glucoside" RELATED [ChEBI:] synonym: "C10H19NO6" RELATED FORMULA [ChEBI:] synonym: "CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO6/c1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRABAWXNIPSDEF-VVULQXIFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4112563 "PubMed citation" xref: Reaxys:86743 "Reaxys Registry Number" is_a: CHEBI:61631 [Term] id: CHEBI:27425 name: N-acetyl-alpha-D-glucosaminide alt_id: CHEBI:21574 alt_id: CHEBI:7164 def: "Any N-acetyl-D-glucosaminide having alpha-configuration at the anomeric centre." [] synonym: "N-acetyl-alpha-D-glucosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04019 "KEGG COMPOUND" is_a: CHEBI:28401 [Term] id: CHEBI:61628 name: phenyl N-acetyl-alpha-D-glucosaminide def: "An N-acetyl-alpha-D-glucosaminide having phenyl as the anomeric substituent." [] synonym: "phenyl alpha-N-acetyl-D-glucosaminide" RELATED [ChEBI:] synonym: "Phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "phenyl 2-acetamido-2-deoxy-alpha-D-glucoside" RELATED [ChEBI:] synonym: "phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUJDLWWYFIZERS-KSTCHIGDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:92366 "Reaxys Registry Number" xref: ChemIDplus:10139-04-5 "CAS Registry Number" is_a: CHEBI:27425 [Term] id: CHEBI:28000 name: N-acetyl-D-hexosaminide alt_id: CHEBI:7183 alt_id: CHEBI:21596 synonym: "N-acetyl-D-hexosaminides" RELATED [ChEBI:] synonym: "N-Acetyl-beta-D-hexosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03879 "KEGG COMPOUND" is_a: CHEBI:24587 [Term] id: CHEBI:35312 name: pentoside synonym: "pentoside" EXACT [ChEBI:] synonym: "pentosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:22601 name: arabinoside synonym: "arabinosides" RELATED [ChEBI:] synonym: "arabinoside" EXACT [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:46688 name: alpha-D-arabinoside alt_id: CHEBI:22371 alt_id: CHEBI:10229 synonym: "alpha-D-arabinosides" RELATED [ChEBI:] synonym: "alpha-D-arabinoside" EXACT [ChEBI:] synonym: "alpha-D-Arabinoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02897 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:46689 name: methyl alpha-D-arabinoside def: "An alpha-D-arabinoside that has formula C6H12O5." [] synonym: "methyl alpha-D-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBDGHWFPLXXWRD-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80724 "Beilstein Registry Number" is_a: CHEBI:46688 [Term] id: CHEBI:35376 name: alpha-L-arabinoside alt_id: CHEBI:10290 alt_id: CHEBI:22421 synonym: "alpha-L-arabinosides" RELATED [ChEBI:] synonym: "alpha-L-Arabinoside" EXACT [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01032 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:37782 name: alpha-L-arabinopyranoside synonym: "alpha-L-arabinopyranoside" EXACT [ChEBI:] synonym: "alpha-L-arabinopyranosides" RELATED [ChEBI:] is_a: CHEBI:35376 [Term] id: CHEBI:37572 name: alpha-L-arabinofuranoside alt_id: CHEBI:10287 alt_id: CHEBI:22418 synonym: "alpha-L-arabinofuranosides" RELATED [ChEBI:] synonym: "alpha-L-Arabinofuranoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03645 "KEGG COMPOUND" is_a: CHEBI:35376 [Term] id: CHEBI:43710 name: 4-nitrophenyl alpha-L-arabinofuranoside is_a: CHEBI:37572 is_a: CHEBI:35716 [Term] id: CHEBI:28079 name: beta-L-arabinoside alt_id: CHEBI:10422 alt_id: CHEBI:22818 synonym: "beta-L-arabinosides" RELATED [ChEBI:] synonym: "beta-L-Arabinoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02761 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:38315 name: beta-D-arabinoside synonym: "beta-D-arabinosides" RELATED [ChEBI:] is_a: CHEBI:22601 [Term] id: CHEBI:25098 name: lyxoside synonym: "lyxoside" EXACT [ChEBI:] synonym: "lyxosides" RELATED [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:28539 name: alpha-D-lyxoside alt_id: CHEBI:10258 alt_id: CHEBI:22401 synonym: "alpha-D-lyxosides" RELATED [ChEBI:] synonym: "alpha-D-Lyxoside" EXACT [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02473 "KEGG COMPOUND" is_a: CHEBI:25098 [Term] id: CHEBI:27350 name: xyloside synonym: "xylosides" RELATED [ChEBI:] synonym: "xyloside" EXACT [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:27926 name: beta-D-xyloside alt_id: CHEBI:22815 alt_id: CHEBI:10413 synonym: "beta-D-xylosides" RELATED [ChEBI:] synonym: "beta-D-xyloside" EXACT [ChEBI:] synonym: "beta-D-Xyloside" EXACT [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02337 "KEGG COMPOUND" is_a: CHEBI:27350 [Term] id: CHEBI:35313 name: hexoside synonym: "hexosides" RELATED [ChEBI:] synonym: "hexoside" EXACT [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24111 name: fructoside synonym: "fructoside" EXACT [ChEBI:] synonym: "fructosides" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:10370 name: beta-D-fructofuranoside is_a: CHEBI:24111 [Term] id: CHEBI:24163 name: galactoside synonym: "galactoside" EXACT [ChEBI:] synonym: "galactosides" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:20961 name: D-galactoside synonym: "D-galactoside" EXACT [ChEBI:] synonym: "D-galactosides" RELATED [ChEBI:] is_a: CHEBI:24163 [Term] id: CHEBI:17391 name: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside alt_id: CHEBI:2105 alt_id: CHEBI:12095 alt_id: CHEBI:20534 def: "A D-galactoside that has formula C22H29NO12." [] synonym: "(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C22H29NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFRZSJSHFOBOM-AJQUYQQFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04695 "KEGG COMPOUND" is_a: CHEBI:20961 [Term] id: CHEBI:28034 name: beta-D-galactoside alt_id: CHEBI:22775 alt_id: CHEBI:22776 alt_id: CHEBI:10384 synonym: "a beta-D-galactoside" RELATED [UniProt:] synonym: "beta-D-galactosides" RELATED [ChEBI:] synonym: "beta-D-Galactoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00602 "KEGG COMPOUND" is_a: CHEBI:20961 [Term] id: CHEBI:17512 name: methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside alt_id: CHEBI:25262 alt_id: CHEBI:6862 alt_id: CHEBI:14594 def: "A beta-D-galactoside that has formula C13H24O10." [] synonym: "methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C13H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUPSABSQBFCIOU-IBVRSMRASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04698 "KEGG COMPOUND" is_a: CHEBI:28034 is_a: CHEBI:35319 [Term] id: CHEBI:355715 name: 4-nitrophenyl-beta-D-galactoside alt_id: CHEBI:39586 def: "A beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position." [] synonym: "1-O-(p-nitrophenyl)-beta-D-galactose" RELATED [ChEBI:] synonym: "4-nitrophenyl-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "p-Nitrophenyl-beta-D-galactoside" RELATED [ChemIDplus:] synonym: "p-Nitrophenyl beta-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "1-O-(p-nitrophenyl)-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose" RELATED [DrugBank:] synonym: "1-O-(4-nitrophenyl)-beta-D-galactopyranose" RELATED [ChEBI:] synonym: "4-Nitrophenylgalactoside" RELATED [ChemIDplus:] synonym: "4-Nitrophenyl-beta-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "4-nitrophenyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(4-nitrophenyl)-beta-D-galactose" RELATED [ChEBI:] synonym: "C12H15NO8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFBHRQDFSNCLOZ-YBXAARCKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB02632 "DrugBank" xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:92213 "Beilstein Registry Number" xref: ChemIDplus:3150-24-1 "CAS Registry Number" is_a: CHEBI:28034 [Term] id: CHEBI:28250 name: 6-O-acetyl-beta-D-galactoside alt_id: CHEBI:13616 alt_id: CHEBI:2167 alt_id: CHEBI:20694 synonym: "6-O-acetyl-beta-D-galactosides" RELATED [ChEBI:] synonym: "6-Acetyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C8H13O7R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03773 "KEGG COMPOUND" is_a: CHEBI:28034 [Term] id: CHEBI:46704 name: methyl 6-O-acetyl-beta-D-galactoside def: "A 6-O-acetyl-beta-D-galactoside that has formula C9H16O7." [] synonym: "methyl 6-O-acetyl-beta-D-galactoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBSHTCWJMNLCFN-QMGXLNLGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1428578 "Beilstein Registry Number" is_a: CHEBI:28250 [Term] id: CHEBI:46953 name: alpha-D-galactoside synonym: "alpha-D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 [Term] id: CHEBI:546840 name: 4-nitrophenyl-alpha-D-galactoside def: "An alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position." [] synonym: "p-Nitrophenyl alpha-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "p-nitrophenyl-alpha-D-galactopyranoside" RELATED [ChEBI:] synonym: "4-nitrophenyl-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(p-nitrophenyl)-alpha-D-galactose" RELATED [ChEBI:] synonym: "1-O-(p-nitrophenyl)-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "4-nitrophenyl-alpha-D-galactopyranoside" RELATED [ChEBI:] synonym: "1-O-(4-nitrophenyl)-alpha-D-galactose" RELATED [ChEBI:] synonym: "p-nitrophenyl-alpha-D-galactoside" RELATED [ChEBI:] synonym: "1-O-(4-nitrophenyl)-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "C12H15NO8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFBHRQDFSNCLOZ-IIRVCBMXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: ChemIDplus:7493-95-0 "CAS Registry Number" xref: Beilstein:92214 "Beilstein Registry Number" is_a: CHEBI:46953 [Term] id: CHEBI:53483 name: 2-deoxy-D-galactoside def: "A D-galactoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxy-D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 [Term] id: CHEBI:53482 name: 2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol def: "A 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage." [] synonym: "HPG-Beta2-N2" RELATED [ChemIDplus:] synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-fucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTJYIQPAPFUOJH-PJGGRFLDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:53483 [Term] id: CHEBI:24278 name: glucoside synonym: "glucosides" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:35436 name: D-glucoside alt_id: CHEBI:4173 alt_id: CHEBI:21009 synonym: "D-glucosides" RELATED [ChEBI:] synonym: "D-Glucoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01798 "KEGG COMPOUND" is_a: CHEBI:24278 [Term] id: CHEBI:22390 name: alpha-D-glucoside synonym: "alpha-D-glucoside" EXACT [ChEBI:] synonym: "alpha-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:35436 is_a: CHEBI:60979 [Term] id: CHEBI:37449 name: 2-deoxy-alpha-D-glucoside alt_id: CHEBI:1085 alt_id: CHEBI:19562 synonym: "2-deoxy-alpha-D-glucosides" RELATED [ChEBI:] synonym: "2-Deoxy-alpha-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "2-deoxy-alpha-D-arabino-hexosides" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03573 "KEGG COMPOUND" is_a: CHEBI:19555 is_a: CHEBI:22390 [Term] id: CHEBI:46706 name: methyl 2-deoxy-alpha-D-glucoside def: "A 2-deoxy-alpha-D-glucoside that has formula C8H16O4." [] synonym: "methyl 2-deoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVCNIYMNWSLKX-LXGUWJNJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:80886 "Beilstein Registry Number" is_a: CHEBI:37449 [Term] id: CHEBI:53628 name: 2,6-dideoxy-alpha-D-glucoside def: "An alpha-D-glucoside deoxygenated at C-2 and C-6." [] is_a: CHEBI:22390 [Term] id: CHEBI:7489 name: neamine alt_id: CHEBI:481318 alt_id: CHEBI:46591 def: "2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group." [] synonym: "2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin" RELATED [ChemIDplus:] synonym: "Neamine" EXACT [KEGG COMPOUND:] synonym: "4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Neomycin A" RELATED [KEGG COMPOUND:] synonym: "neamine" EXACT [ChEMBL:] synonym: "C12H26N4O6" RELATED FORMULA [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJXFKPQNSDJLI-HKEUSBCWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:16942021 "PubMed citation" xref: ChEMBL:16870442 "PubMed citation" xref: CiteXplore:16361562 "PubMed citation" xref: ChemIDplus:3947-65-7 "CAS Registry Number" xref: CiteXplore:19276260 "PubMed citation" xref: DrugBank:DB04808 "DrugBank" xref: CiteXplore:20000576 "PubMed citation" xref: KEGG COMPOUND:C01441 "KEGG COMPOUND" xref: Reaxys:26714 "Reaxys Registry Number" xref: CiteXplore:21135992 "PubMed citation" xref: ChEMBL:17317190 "PubMed citation" xref: ChEMBL:458944 "ChEMBL COMPOUND" xref: KEGG COMPOUND:3947-65-7 "CAS Registry Number" xref: CiteXplore:1008820 "PubMed citation" xref: ChEMBL:17416529 "PubMed citation" xref: PDBeChem:XXX "PDBeChem" is_a: CHEBI:53628 is_a: CHEBI:47779 relationship: has_role CHEBI:33282 [Term] id: CHEBI:22798 name: beta-D-glucoside synonym: "beta-D-glucosides" RELATED [ChEBI:] synonym: "beta-D-glucoside" EXACT [ChEBI:] is_a: CHEBI:35436 is_a: CHEBI:60980 [Term] id: CHEBI:28603 name: (+)-syringaresinol beta-D-glucoside alt_id: CHEBI:48 alt_id: CHEBI:18456 def: "A beta-D-glucoside that has formula C28H36O13." [] synonym: "(+)-Syringaresinol O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Acanthoside B" RELATED [KEGG COMPOUND:] synonym: "C28H36O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEKCEGQSIIQPAQ-IRBNZIFYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:714928 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10890 "KEGG COMPOUND" xref: KEGG COMPOUND:7374-79-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:47 is_a: CHEBI:22798 [Term] id: CHEBI:20346 name: cinnamyl alcohol beta-D-glucoside synonym: "cinnamyl alcohol beta-D-glucosides" RELATED [ChEBI:] synonym: "cinnamyl alcohol beta-D-glucoside" EXACT [ChEBI:] is_a: CHEBI:22798 [Term] id: CHEBI:17074 name: cycasin alt_id: CHEBI:14043 alt_id: CHEBI:3986 alt_id: CHEBI:23441 def: "A beta-D-glucoside that has formula C8H16N2O7." [] synonym: "Methylazoxymethanol glucoside" RELATED [ChemIDplus:] synonym: "Methylazoxymethyl-b-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "(methyl-ONN-azoxy)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucosyloxyazoxymethane" RELATED [ChemIDplus:] synonym: "Cycasin" EXACT [KEGG COMPOUND:] synonym: "C8H16N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLRMABUJXBLCK-IRCVIWNGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01418 "KEGG COMPOUND" xref: KEGG COMPOUND:14901-08-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:29323 is_a: CHEBI:22798 [Term] id: CHEBI:37424 name: sterol 3-beta-D-glucoside alt_id: CHEBI:9267 alt_id: CHEBI:26769 synonym: "sterol 3-beta-D-glucosides" RELATED [ChEBI:] synonym: "Sterol 3-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "sterol 3-beta-D-glucoside" EXACT [ChEBI:] xref: KEGG COMPOUND:C03641 "KEGG COMPOUND" is_a: CHEBI:61655 is_a: CHEBI:22798 [Term] id: CHEBI:25963 name: phenanthryl beta-D-glucopyranoside synonym: "phenanthryl beta-D-glucopyranosides" RELATED [ChEBI:] synonym: "phenanthryl beta-D-glucopyranoside" EXACT [ChEBI:] is_a: CHEBI:22798 is_a: CHEBI:25961 [Term] id: CHEBI:19593 name: 2-hydroxy-1-phenanthryl beta-D-glucopyranoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O7." [] synonym: "2-hydroxyphenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "C20H20O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPVCCLYHPVIAO-NUABRCLCSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0547 "UM-BBD compID" is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:37452 [Term] id: CHEBI:2375 name: (-)-syringaresinol O,O'-bis(beta-D-glucoside) def: "A beta-D-glucoside that has formula C34H46O18." [] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" RELATED [JCBN:] synonym: "Acanthoside D" RELATED [KEGG COMPOUND:] synonym: "(-)-Syringaresinol di-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H46O18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDULTAFAQRACT-NYYYOYJKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:66791-77-3 "CAS Registry Number" xref: ChEMBL:546547 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10543 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49212 is_a: CHEBI:22798 [Term] id: CHEBI:55457 name: genistin 4',6''-disulfate def: "A bisulfonated derivative of genistin." [] synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfo-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "genistin 4',6''-disulfate" EXACT [ChEBI:] synonym: "C21H20O16S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZJAQZQOABSPV-CMWLGVBASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:22798 relationship: is_conjugate_acid_of CHEBI:55452 [Term] id: CHEBI:61318 name: cyanidin 3-O-beta-D-glucoside betaine def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3." [] synonym: "cyanidin 3-O-beta-D-glucoside" RELATED [UniProt:] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenium-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22798 relationship: is_conjugate_base_of CHEBI:28426 is_a: CHEBI:51978 [Term] id: CHEBI:6951 name: miserotoxin def: "A beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group." [] synonym: "3-nitropropyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropyl-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "3-nitro-1-propyl-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "Miserotoxin" EXACT [KEGG COMPOUND:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDJSHLXEHWCLEP-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24502-76-9 "CAS Registry Number" xref: CiteXplore:11672738 "PubMed citation" xref: ChemIDplus:24502-76-9 "CAS Registry Number" xref: CiteXplore:475094 "PubMed citation" xref: CiteXplore:5414868 "PubMed citation" xref: Reaxys:1348639 "Reaxys Registry Number" xref: CiteXplore:6658823 "PubMed citation" xref: CiteXplore:IND87090432 "Agricola citation" xref: KEGG COMPOUND:C08507 "KEGG COMPOUND" xref: Beilstein:1348639 "Beilstein Registry Number" relationship: has_role CHEBI:38231 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:35716 is_a: CHEBI:22798 [Term] id: CHEBI:62771 name: beta-D-gentiobiosyl beta-D-glucosyl crocetin def: "A diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose." [] synonym: "(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" RELATED [IUPAC:] synonym: "tricrocin" RELATED [HMDB:] synonym: "beta-D-gentiobiosyl beta-D-glucosyl crocetin" EXACT [UniProt:] synonym: "1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [HMDB:] synonym: "trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester" RELATED [ChEBI:] synonym: "trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester" RELATED [ChEBI:] synonym: "C38H54O19" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZSBHMFVVLYIQQ-DRVLGOCHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15605174 "PubMed citation" xref: Reaxys:1615324 "Reaxys Registry Number" xref: MetaCyc:CPD-8665 "MetaCyc" xref: HMDB:HMDB02376 "HMDB" is_a: CHEBI:22798 is_a: CHEBI:51307 [Term] id: CHEBI:19555 name: 2-deoxy-D-glucoside def: "A D-glucoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxy-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:35436 [Term] id: CHEBI:53484 name: 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol def: "A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "HPG-Beta2-N3" RELATED [ChEBI:] synonym: "C16H30N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12-,13+,14+,15+,16?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKLNVEONUQARCW-NKENICJASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:19555 [Term] id: CHEBI:60979 name: alpha-glucoside def: "A glucoside in which the anomeric carbon of the glycosidic bond is in an alpha configuration" [] synonym: "alpha-glucosides" RELATED [ChEBI:] is_a: CHEBI:24278 [Term] id: CHEBI:60980 name: beta-glucoside def: "A glucoside in which the anomeric carbon of the glycosidic bond is in a beta configuration" [] synonym: "beta-glucosides" RELATED [ChEBI:] is_a: CHEBI:24278 [Term] id: CHEBI:25169 name: mannoside synonym: "mannoside" EXACT [ChEBI:] synonym: "mannosides" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:27535 name: alpha-D-mannoside alt_id: CHEBI:22405 alt_id: CHEBI:10262 synonym: "alpha-D-mannosides" RELATED [ChEBI:] synonym: "alpha-D-Mannoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02603 "KEGG COMPOUND" is_a: CHEBI:25169 [Term] id: CHEBI:27507 name: beta-D-mannoside alt_id: CHEBI:22808 alt_id: CHEBI:10407 synonym: "beta-D-mannosides" RELATED [ChEBI:] synonym: "beta-D-Mannoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02478 "KEGG COMPOUND" is_a: CHEBI:25169 [Term] id: CHEBI:61067 name: N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside def: "A multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively." [] synonym: "2-{[(benzyloxy)carbonyl]amino}ethyl (4xi)-3-O-benzyl-4,6-dideoxy-2-O-methyl-4-triaza-1,2-dien-2-ium-1-yl-alpha-D-xylo-hexopyranoside" RELATED [IUPAC:] synonym: "benzyl {2-[(4-azido-3-O-benzoyl-4,6-dideoxy-2-O-methyl-alpha-D-glucopyranosyl)oxy]ethyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28N4O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDCWYEULSLFJBK-CKSGFJDPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18155682 "PubMed citation" is_a: CHEBI:35313 is_a: CHEBI:22680 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:35314 name: glycosiduronic acid synonym: "glycosiduronic acid" EXACT [ChEBI:] synonym: "glycosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24177 name: galactosiduronic acid synonym: "galactosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:35314 [Term] id: CHEBI:27699 name: polygalacturonide alt_id: CHEBI:8304 alt_id: CHEBI:26183 synonym: "Polygalacturonide" EXACT [KEGG COMPOUND:] synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02579 "KEGG COMPOUND" is_a: CHEBI:24177 [Term] id: CHEBI:15445 name: [(1->4)-alpha-D-galacturonide]n alt_id: CHEBI:10804 alt_id: CHEBI:136 alt_id: CHEBI:18502 synonym: "(1,4-alpha-D-Galacturonide)n-1" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonide)n" RELATED [KEGG COMPOUND:] synonym: "HO(C6H8O6)n" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:27699 [Term] id: CHEBI:35315 name: deoxy hexoside synonym: "deoxy hexosides" RELATED [ChEBI:] synonym: "deoxy hexoside" EXACT [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24119 name: fucoside synonym: "fucoside" EXACT [ChEBI:] synonym: "fucosides" RELATED [ChEBI:] is_a: CHEBI:35315 [Term] id: CHEBI:27525 name: alpha-D-fucoside alt_id: CHEBI:22372 alt_id: CHEBI:10230 synonym: "alpha-D-fucosides" RELATED [ChEBI:] synonym: "alpha-D-Fucoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02472 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:28349 name: alpha-L-fucoside alt_id: CHEBI:13778 alt_id: CHEBI:10291 alt_id: CHEBI:22422 synonym: "alpha-L-fucosides" RELATED [ChEBI:] synonym: "alpha-L-Fucoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02475 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:38345 name: 4-aminophenyl alpha-L-fucoside def: "An alpha-L-fucoside that has formula C12H17NO5." [] synonym: "4-aminophenyl 6-deoxy-alpha-L-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CITVZWPAGDTXQI-SQKFTNEHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:86253 "Beilstein Registry Number" xref: ChemIDplus:42935-25-1 "CAS Registry Number" is_a: CHEBI:28349 [Term] id: CHEBI:28419 name: beta-D-fucoside alt_id: CHEBI:10377 alt_id: CHEBI:22770 synonym: "beta-D-fucosides" RELATED [ChEBI:] synonym: "beta-D-Fucoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00574 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:44419 name: 2-nitrophenyl beta-D-fucoside alt_id: CHEBI:38347 alt_id: CHEBI:44415 def: "A beta-D-fucoside that has formula C12H15NO7." [] synonym: "ONPF" RELATED [ChemIDplus:] synonym: "2-nitrophenyl 6-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRPIVXPHLYETN-BVWHHUJWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1154-94-5 "CAS Registry Number" is_a: CHEBI:28419 [Term] id: CHEBI:26547 name: rhamnoside synonym: "rhamnosides" RELATED [ChEBI:] synonym: "rhamnoside" EXACT [ChEBI:] is_a: CHEBI:35315 [Term] id: CHEBI:27848 name: alpha-L-rhamnoside alt_id: CHEBI:22426 alt_id: CHEBI:10294 synonym: "6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnosides" RELATED [ChEBI:] synonym: "alpha-L-Rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02757 "KEGG COMPOUND" is_a: CHEBI:26547 [Term] id: CHEBI:27426 name: beta-L-rhamnoside alt_id: CHEBI:10425 alt_id: CHEBI:22820 synonym: "6-deoxy-beta-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-rhamnosides" RELATED [ChEBI:] synonym: "beta-L-Rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02605 "KEGG COMPOUND" is_a: CHEBI:26547 [Term] id: CHEBI:36800 name: digitoxoside is_a: CHEBI:35315 [Term] id: CHEBI:35319 name: O-glycosylglycoside synonym: "O-glycosylglycoside" EXACT [ChEBI:] synonym: "O-glycosylglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:19946 name: xylosylglycoside synonym: "xylosylglycoside" EXACT [ChEBI:] synonym: "xylosylglycosides" RELATED [ChEBI:] is_a: CHEBI:35319 [Term] id: CHEBI:27351 name: xylosylgalactoside synonym: "xylosylgalactoside" EXACT [ChEBI:] synonym: "xylosylgalactosides" RELATED [ChEBI:] is_a: CHEBI:19946 [Term] id: CHEBI:27352 name: xylosylglucoside synonym: "xylosylglucoside" EXACT [ChEBI:] synonym: "xylosylglucosides" RELATED [ChEBI:] is_a: CHEBI:19946 [Term] id: CHEBI:26548 name: rhamnosylglucoside synonym: "rhamnosylglucosides" RELATED [ChEBI:] synonym: "rhamnosylglucoside" EXACT [ChEBI:] is_a: CHEBI:35319 [Term] id: CHEBI:26587 name: rutinoside synonym: "rutinoside" EXACT [ChEBI:] synonym: "rutinosides" RELATED [ChEBI:] is_a: CHEBI:26548 [Term] id: CHEBI:28402 name: quercetin 3-(2G-xylosylrutinoside) alt_id: CHEBI:8701 alt_id: CHEBI:26477 is_a: CHEBI:26587 [Term] id: CHEBI:38091 name: spirostanyl glycoside synonym: "spirostanyl glycoside" EXACT [ChEBI:] synonym: "spirostanyl glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:47779 name: aminoglycoside synonym: "aminoglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:43670 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[2-O-\{2-[(3-aminopropyl)amino]ethyl\}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside is_a: CHEBI:47779 [Term] id: CHEBI:43466 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-\{[(3R)-piperidin-3-ylmethyl]amino\}ethyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside is_a: CHEBI:47779 [Term] id: CHEBI:7508 name: framycetin alt_id: CHEBI:44577 def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B." [] synonym: "Neomycin B" RELATED [KEGG COMPOUND:] synonym: "framycetine" RELATED INN [ChemIDplus:] synonym: "Fradiomycin B" RELATED [KEGG COMPOUND:] synonym: "Framycetin" EXACT [ChemIDplus:] synonym: "framicetina" RELATED INN [ChemIDplus:] synonym: "framycetinum" RELATED INN [ChemIDplus:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46N6O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01737 "KEGG COMPOUND" xref: DrugBank:DB00452 "DrugBank" xref: Beilstein:101621 "Beilstein Registry Number" xref: KEGG DRUG:D05140 "KEGG DRUG" xref: KEGG COMPOUND:119-04-0 "CAS Registry Number" xref: ChemIDplus:119-04-0 "CAS Registry Number" xref: ChEMBL:412304 "ChEMBL COMPOUND" xref: PDBeChem:NMY "PDBeChem" relationship: has_role CHEBI:33282 is_a: CHEBI:47779 [Term] id: CHEBI:53634 name: neomycin C def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46N6O13" RELATED FORMULA [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGBHMTALBVVCIT-VZXHOKRSSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:101620 "Reaxys Registry Number" xref: CiteXplore:19382560 "PubMed citation" xref: CiteXplore:804015 "PubMed citation" xref: ChemIDplus:66-86-4 "CAS Registry Number" xref: CiteXplore:5137586 "PubMed citation" xref: CiteXplore:19713992 "PubMed citation" xref: CiteXplore:9682160 "PubMed citation" xref: CiteXplore:4907002 "PubMed citation" xref: CiteXplore:849920 "PubMed citation" xref: ChEMBL:774417 "ChEMBL COMPOUND" xref: CiteXplore:13355298 "PubMed citation" is_a: CHEBI:47779 [Term] id: CHEBI:61060 name: 2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside def: "An aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively." [] synonym: "2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoethylanthroside" RELATED [ChEBI:] synonym: "2-aminoethyl anthroside" RELATED [ChEBI:] synonym: "2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "C14H28N2O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H28N2O6/c1-8-10(16-9(17)7-14(2,3)19)11(18)12(20-4)13(22-8)21-6-5-15/h8,10-13,18-19H,5-7,15H2,1-4H3,(H,16,17)/t8-,10-,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGUBEKWKCQRYRN-ZMHPAJMFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18155682 "PubMed citation" is_a: CHEBI:47779 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:61065 name: N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside def: "An aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively." [] synonym: "N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "benzyl [2-({4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34N2O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H34N2O8/c1-14-17(24-16(25)12-22(2,3)28)18(26)19(29-4)20(32-14)30-11-10-23-21(27)31-13-15-8-6-5-7-9-15/h5-9,14,17-20,26,28H,10-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNRMJGHVUFTXMK-QSWMPLQWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18155682 "PubMed citation" is_a: CHEBI:47779 is_a: CHEBI:4139 [Term] id: CHEBI:61066 name: 1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside def: "A doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1" [] synonym: "benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucosyl}oxy)ethyl]carbamate" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylaminoethyl 3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside" RELATED [ChEBI:] synonym: "benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H38N2O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H38N2O9/c1-19-23(31-22(32)17-29(2,3)35)24(40-26(33)21-13-9-6-10-14-21)25(36-4)27(39-19)37-16-15-30-28(34)38-18-20-11-7-5-8-12-20/h5-14,19,23-25,27,35H,15-18H2,1-4H3,(H,30,34)(H,31,32)/t19-,23-,24+,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXPCJRIOGIVLM-USLKBVJRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18155682 "PubMed citation" is_a: CHEBI:47779 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:65043 name: 6'''-hydroxyneomycin C def: "An aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6'''-Deamino-6'''-hydroxyneomycin C" RELATED [KEGG COMPOUND:] synonym: "C23H45N5O14" RELATED FORMULA [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQMKWFPBUGQOO-VZXHOKRSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17588 "KEGG COMPOUND" xref: CiteXplore:18311744 "PubMed citation" xref: Reaxys:19612305 "Reaxys Registry Number" is_a: CHEBI:47779 relationship: is_conjugate_base_of CHEBI:65031 [Term] id: CHEBI:65044 name: 2'''-acetyl-6'''-hydroxyneomycin C def: "An aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group." [] synonym: "2'''-acetyl-6'''-deamino 6'''-hydroxyneomycin C" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-2-{[3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-4,6-diamino-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C" RELATED [KEGG COMPOUND:] synonym: "C25H47N5O15" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGNMCGGITJEYFO-KVQCZYKRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C17587 "KEGG COMPOUND" xref: Reaxys:19612306 "Reaxys Registry Number" is_a: CHEBI:47779 relationship: is_conjugate_base_of CHEBI:65030 [Term] id: CHEBI:50021 name: anthemis glycoside def: "Glycosides occurring within the genus Anthemis L., the second largest genus in Compositae." [] synonym: "anthemis glycoside" EXACT [ChEBI:] synonym: "anthemis glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:2748 name: anthemis glycoside B def: "An anthemis glycoside that has formula C34H41NO17." [] synonym: "Anthemis glycoside B" EXACT [KEGG COMPOUND:] synonym: "[6-O-(4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H41NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](OC(C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19?,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIRMPNNQGZEXOM-PKPAZREKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:89354-49-4 "CAS Registry Number" xref: ChemIDplus:89354-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08327 "KEGG COMPOUND" is_a: CHEBI:50021 [Term] id: CHEBI:2747 name: anthemis glycoside A def: "An anthemis glycoside that has formula C39H49NO21." [] synonym: "phenyl[6-O-(4-O-{(2E)-3-[4-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthemis glycoside A" EXACT [KEGG COMPOUND:] synonym: "C39H49NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\\C=C\\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](OC(C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21?,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVPIOFYEBVTHHT-VVAAGVRGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:89354-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C08326 "KEGG COMPOUND" is_a: CHEBI:50021 [Term] id: CHEBI:50274 name: secoiridoid glycoside synonym: "secoiridoid glycoside" EXACT [ChEBI:] synonym: "secoiridoid glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:2622 name: amarogentin def: "A secoiridoid glycoside that has formula C29H30O13." [] synonym: "Amarogentin" EXACT [KEGG COMPOUND:] synonym: "(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H30O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBOVHQOUSDWAPQ-WTONXPSSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21018-84-8 "CAS Registry Number" xref: Beilstein:74677 "Beilstein Registry Number" xref: KEGG COMPOUND:21018-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C09767 "KEGG COMPOUND" is_a: CHEBI:50274 relationship: has_role CHEBI:50276 [Term] id: CHEBI:50485 name: cellobioside synonym: "cellobiosides" RELATED [ChEBI:] synonym: "cellobioside" EXACT [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:61655 name: steroid glycoside def: "Any glycoside derived from a hydroxysteroid." [] synonym: "glycosyl steroids" RELATED [ChEBI:] synonym: "sterol glycoside" RELATED [ChEBI:] synonym: "steroidal glycosides" RELATED [ChEBI:] synonym: "steryl glycosides" RELATED [ChEBI:] synonym: "sterol glycosides" RELATED [ChEBI:] synonym: "steroid glycosides" RELATED [ChEBI:] synonym: "glycosteroid" RELATED [ChEBI:] synonym: "glycosyl steroid" RELATED [ChEBI:] synonym: "glycosteroids" RELATED [ChEBI:] synonym: "steroidal glycoside" RELATED [ChEBI:] synonym: "steryl glycoside" RELATED [ChEBI:] xref: CiteXplore:18486659 "PubMed citation" xref: CiteXplore:20346608 "PubMed citation" xref: CiteXplore:20846658 "PubMed citation" is_a: CHEBI:24400 [Term] id: CHEBI:61754 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-OPr def: "A branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively." [] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-OPr" RELATED [ChEBI:] synonym: "propyl 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranoside" RELATED [ChEBI:] synonym: "propyl N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnoside" RELATED [ChEBI:] synonym: "propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranoside" RELATED [IUPAC:] synonym: "C23H41NO14" RELATED FORMULA [ChEBI:] synonym: "CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H41NO14/c1-5-6-33-23-20(38-22-18(32)17(31)13(27)8(2)34-22)19(14(28)9(3)35-23)37-21-12(24-10(4)26)16(30)15(29)11(7-25)36-21/h8-9,11-23,25,27-32H,5-7H2,1-4H3,(H,24,26)/t8-,9-,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FLAPISCIYDFYOT-MCPWQSSHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4773842 "Reaxys Registry Number" xref: CiteXplore:1423345 "PubMed citation" xref: CiteXplore:8593633 "PubMed citation" xref: CiteXplore:1878877 "PubMed citation" xref: CiteXplore:10723608 "PubMed citation" xref: CiteXplore:7577958 "PubMed citation" is_a: CHEBI:24400 [Term] id: CHEBI:62285 name: 3-O-sulfo-beta-D-GlcA-(1->3)-1-O-allyl-D-Gal def: "A glycoside comprising 3-O-sulfo-D-glucose linked beta(1->3) to allyl D-galactoside." [] synonym: "prop-2-en-1-yl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "allyl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside" RELATED [IUPAC:] synonym: "C15H24O15S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24O15S/c1-2-3-26-14-8(19)10(6(17)5(4-16)27-14)28-15-9(20)11(30-31(23,24)25)7(18)12(29-15)13(21)22/h2,5-12,14-20H,1,3-4H2,(H,21,22)(H,23,24,25)/t5-,6+,7+,8-,9-,10+,11+,12+,14?,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWASFJCNAMXZRA-NNRCWHNVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12472892 "PubMed citation" is_a: CHEBI:24400 [Term] id: CHEBI:53548 name: methyl 3-(\{2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl\}sulfanyl)propanoate def: "A tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]-ethyl moiety." [] synonym: "methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO13S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H35NO13S/c1-9(24)21-13-18(34-20-17(29)16(28)14(26)10(7-22)33-20)15(27)11(8-23)32-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPULQLGJBVLHZ-DWCRUEOISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1398682 "PubMed citation" is_a: CHEBI:24400 [Term] id: CHEBI:63026 name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OEt def: "A glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position." [] synonym: "ethyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OEt" RELATED [ChEBI:] synonym: "Galalpha1-4Galbeta1-4GlcNAcbeta-OEt" RELATED [ChEBI:] synonym: "ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H39NO16" RELATED FORMULA [ChEBI:] synonym: "CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H39NO16/c1-3-34-20-11(23-7(2)27)13(29)18(9(5-25)36-20)38-22-17(33)15(31)19(10(6-26)37-22)39-21-16(32)14(30)12(28)8(4-24)35-21/h8-22,24-26,28-33H,3-6H2,1-2H3,(H,23,27)/t8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILUQAXPWNXAQT-BBFYYQRMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5684153 "Reaxys Registry Number" xref: CiteXplore:2456994 "PubMed citation" is_a: CHEBI:24400 [Term] id: CHEBI:23436 name: cyanogenic glycoside def: "A glycoside in which the aglycone contains a cyanide group. A cyanogenic glycoside can release poisonous hydrogen cyanide if acted upon by some enzyme." [] synonym: "cyanogenic glycosides" RELATED [ChEBI:] relationship: has_role CHEBI:26619 is_a: CHEBI:24400 [Term] id: CHEBI:20857 name: C-glycosyl compound def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." [] synonym: "C-glycosides" RELATED [ChEBI:] synonym: "C-glycosyl compounds" RELATED [ChEBI:] synonym: "C-glycoside" RELATED [ChEBI:] is_a: CHEBI:63161 [Term] id: CHEBI:37086 name: C-nucleoside is_a: CHEBI:20857 [Term] id: CHEBI:36991 name: C-glycosyl pyrimidine synonym: "C-glycosyl pyrimidines" RELATED [ChEBI:] is_a: CHEBI:37086 [Term] id: CHEBI:26366 name: pseudouridines is_a: CHEBI:36991 [Term] id: CHEBI:25339 name: methylpseudouridine is_a: CHEBI:26366 [Term] id: CHEBI:19068 name: 1-methylpseudouridine def: "A methylpseudouridine in which the methyl group is located at position N-1 on the uracil ring." [] synonym: "(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "m(1)f" RELATED [ChEBI:] synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:] synonym: "Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVBYMVOUBXYSFV-XUTVFYLZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:993120 "PubMed citation" xref: Reaxys:551569 "Reaxys Registry Number" xref: ChemIDplus:13860-38-3 "CAS Registry Number" xref: CiteXplore:22274953 "PubMed citation" xref: CiteXplore:7061499 "PubMed citation" is_a: CHEBI:25339 [Term] id: CHEBI:19231 name: 2'-O-methylpseudouridine def: "A methylpseudouridine in which the methyl group is located at position O-2' on the ribose ring." [] synonym: "5-(2-O-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "fm" RELATED [ChEBI:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-O-methyl-D-ribitol" RELATED [IUPAC:] synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/t5-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGNUTGFETAXDTJ-OOJXKGFFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:223845 "PubMed citation" xref: Reaxys:1011805 "Reaxys Registry Number" is_a: CHEBI:25339 [Term] id: CHEBI:17802 name: pseudouridine alt_id: CHEBI:14964 alt_id: CHEBI:8610 alt_id: CHEBI:26364 def: "A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine." [] synonym: "p" RELATED [ChEBI:] synonym: "5-(beta-D-ribofuranosyl)uracil" RELATED [ChEBI:] synonym: "5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Psi-uridine" RELATED [ChEBI:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" RELATED [ChEBI:] synonym: "Pseudouridine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:621385 "Reaxys Registry Number" xref: CiteXplore:15199136 "PubMed citation" xref: CiteXplore:21628430 "PubMed citation" xref: CiteXplore:13811056 "PubMed citation" xref: ChemIDplus:1445-07-4 "CAS Registry Number" xref: Wikipedia:Pseudouridine "Wikipedia" xref: HMDB:HMDB00767 "HMDB" xref: MetaCyc:CPD-497 "MetaCyc" xref: CiteXplore:18620915 "PubMed citation" xref: CiteXplore:15739475 "PubMed citation" xref: Beilstein:32779 "Beilstein Registry Number" xref: CiteXplore:12810910 "PubMed citation" xref: CiteXplore:16236171 "PubMed citation" xref: CiteXplore:21953190 "PubMed citation" xref: CiteXplore:21960742 "PubMed citation" xref: KEGG COMPOUND:C02067 "KEGG COMPOUND" xref: KEGG COMPOUND:1445-07-4 "CAS Registry Number" is_a: CHEBI:26366 [Term] id: CHEBI:28963 name: amino sugar alt_id: CHEBI:2662 alt_id: CHEBI:22530 alt_id: CHEBI:22481 def: "Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." [] synonym: "amino sugars" RELATED [ChEBI:] synonym: "aminosugar" RELATED [ChEBI:] synonym: "Aminosugars" RELATED [KEGG COMPOUND:] xref: CiteXplore:9056391 "PubMed citation" xref: CiteXplore:18424273 "PubMed citation" xref: KEGG COMPOUND:C05383 "KEGG COMPOUND" is_a: CHEBI:63299 [Term] id: CHEBI:32540 name: desosamine def: "An amino sugar that has formula C8H17NO3." [] synonym: "D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-" RELATED [ChemIDplus:] synonym: "3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTJCSBJRQLZNHE-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5779-39-5 "CAS Registry Number" xref: Beilstein:2412240 "Beilstein Registry Number" is_a: CHEBI:28963 [Term] id: CHEBI:32543 name: kansosamine def: "A trideoxyhexose derivative that has formula C8H17NO4." [] synonym: "4-amino-4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" RELATED [JCBN:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYVWNADPXPVZPS-XAMCCFCMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28963 is_a: CHEBI:63349 [Term] id: CHEBI:32572 name: pneumosamine def: "A dideoxyhexose derivative that has formula C6H13NO4." [] synonym: "Pneumosamine" EXACT [JCBN:] synonym: "2-amino-2,6-dideoxy-D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTBYIQWZAVDRHA-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2935423 "Beilstein Registry Number" is_a: CHEBI:28963 is_a: CHEBI:63347 [Term] id: CHEBI:51476 name: O-amino sugar def: "Any sugar having one or more alcoholic hydrogen moieties replaced by amino groups." [] synonym: "O-amino sugars" RELATED [ChEBI:] is_a: CHEBI:28963 [Term] id: CHEBI:60926 name: amino monosaccharide is_a: CHEBI:28963 [Term] id: CHEBI:24586 name: hexosamine def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." [] synonym: "hexosamine" EXACT [ChEBI:] synonym: "hexosamines" RELATED [ChEBI:] is_a: CHEBI:60926 [Term] id: CHEBI:24103 name: fructosamine synonym: "fructosamine" EXACT [ChEBI:] synonym: "fructosamines" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:24156 name: galactosamine synonym: "galactosamines" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:28328 name: D-galactosamine alt_id: CHEBI:4135 alt_id: CHEBI:20951 alt_id: CHEBI:447526 def: "The D-stereoisomer of galactosamine." [] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:16530410 "PubMed citation" is_a: CHEBI:24156 [Term] id: CHEBI:60312 name: 2-amino-2-deoxy-D-galactopyranose def: "The pyranose form of D-galactosamine." [] synonym: "D-GalN" RELATED [JCBN:] synonym: "D-Chondrosamine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosamine" RELATED [KEGG COMPOUND:] synonym: "Chondrosamine" RELATED [ChemIDplus:] synonym: "D-2-Amino-2-deoxygalactose" RELATED [ChemIDplus:] synonym: "Galactosamine" RELATED [ChemIDplus:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042269 "Beilstein Registry Number" xref: KEGG COMPOUND:7535-00-4 "CAS Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: ChemIDplus:7535-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C02262 "KEGG COMPOUND" is_a: CHEBI:28328 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:60313 name: aldehydo-D-galactosamine def: "The open-chain form of D-galactosamine." [] synonym: "D-GalN" RELATED [JCBN:] synonym: "D-galactosamine" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-chondrosamine" RELATED [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-KCDKBNATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2044926 "Beilstein Registry Number" is_a: CHEBI:28328 relationship: has_functional_parent CHEBI:17118 [Term] id: CHEBI:21655 name: N-acylgalactosamine synonym: "N-acylgalactosamines" RELATED [ChEBI:] synonym: "N-acylgalactosamine" EXACT [ChEBI:] is_a: CHEBI:24156 is_a: CHEBI:21656 [Term] id: CHEBI:28800 name: N-acetylgalactosamine alt_id: CHEBI:21600 alt_id: CHEBI:7201 synonym: "2-acetamido-2-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "GalNAc" RELATED [KEGG COMPOUND:] synonym: "N-Acetylgalactosamine" EXACT [KEGG COMPOUND:] synonym: "N-Acetylchondrosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01074 "KEGG COMPOUND" xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" is_a: CHEBI:21655 is_a: CHEBI:21601 [Term] id: CHEBI:28037 name: N-acetyl-D-galactosamine alt_id: CHEBI:21502 alt_id: CHEBI:546804 alt_id: CHEBI:7110 def: "The D-enantiomer of N-acetylgalactosamine." [] synonym: "2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GalNAc" RELATED [ChEBI:] synonym: "GalNAc" RELATED [ChEBI:] synonym: "2-Acetamido-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "N-Acetyl-D-chondrosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" xref: Beilstein:1429037 "Beilstein Registry Number" xref: Reaxys:1429037 "Reaxys Registry Number" xref: CiteXplore:7688662 "PubMed citation" xref: CiteXplore:2860067 "PubMed citation" xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: CiteXplore:21512230 "PubMed citation" xref: ChemIDplus:14215-68-0 "CAS Registry Number" xref: CiteXplore:1429037 "PubMed citation" xref: CiteXplore:15864747 "PubMed citation" xref: ChEMBL:17905738 "PubMed citation" xref: KEGG COMPOUND:C01132 "KEGG COMPOUND" xref: KEGG COMPOUND:14215-68-0 "CAS Registry Number" xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" is_a: CHEBI:28800 [Term] id: CHEBI:40356 name: N-acetyl-alpha-D-galactosamine def: "An N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre." [] synonym: "TN antigen saccharide" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-GalNAc" RELATED [ChEBI:] synonym: "TN saccharide component" RELATED [ChEBI:] synonym: "Tn antigen saccharide" RELATED [ChEBI:] synonym: "Tn" RELATED [ChEBI:] synonym: "Tn antigen saccharide component" RELATED [ChEBI:] synonym: "TN antigen saccharide component" RELATED [ChEBI:] synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [ChemIDplus:] synonym: "GalNAc-alpha" RELATED [ChEBI:] synonym: "Tn saccharide component" RELATED [ChEBI:] synonym: "Tn saccharide" RELATED [ChEBI:] synonym: "alpha-GalpNAc" RELATED [ChEBI:] synonym: "TN saccharide" RELATED [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-CBQIKETKSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1429040 "Reaxys Registry Number" xref: MetaCyc:CPD-3604 "MetaCyc" xref: CiteXplore:15936003 "PubMed citation" xref: CiteXplore:17991151 "PubMed citation" xref: Patent:EP0788504 "Patent" xref: CiteXplore:2800471 "PubMed citation" xref: CiteXplore:3378242 "PubMed citation" xref: ChemIDplus:14215-68-0 "CAS Registry Number" xref: Patent:US5527891 "Patent" is_a: CHEBI:28037 [Term] id: CHEBI:28497 name: N-acetyl-beta-D-galactosamine alt_id: CHEBI:44496 alt_id: CHEBI:7166 alt_id: CHEBI:21576 def: "An N-acetyl-D-galactosamine having beta-configuration at the anomeric centre." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "N-Acetyl-beta-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-galactosamine" EXACT [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:] xref: HMDB:HMDB00853 "HMDB" xref: MetaCyc:CPD-12557 "MetaCyc" xref: ChEMBL:156835 "ChEMBL COMPOUND" xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: Reaxys:1728373 "Reaxys Registry Number" xref: PDBeChem:NGA "PDBeChem" xref: KEGG COMPOUND:C05021 "KEGG COMPOUND" is_a: CHEBI:28037 [Term] id: CHEBI:24271 name: glucosamines is_a: CHEBI:24586 [Term] id: CHEBI:5417 name: glucosamine synonym: "glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucosamin" RELATED [ChEBI:] synonym: "Glukosamin" RELATED [ChEBI:] synonym: "Glucosamine" EXACT [KEGG COMPOUND:] synonym: "2-Amino-2-deoxy-glucose" RELATED [KEGG COMPOUND:] synonym: "GlcN" RELATED [JCBN:] synonym: "2-amino-2-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01811 "KEGG COMPOUND" is_a: CHEBI:24271 [Term] id: CHEBI:17315 name: D-glucosamine alt_id: CHEBI:12961 def: "An amino sugar whose structure comprises D-glucose having an amino substituent at position 2." [] synonym: "D-GlcN" RELATED [JCBN:] synonym: "2-amino-D-2-deoxyglucose" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-amino-D-glucose" RELATED [ChEBI:] synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] xref: CiteXplore:59831 "PubMed citation" xref: Reaxys:1724602 "Reaxys Registry Number" is_a: CHEBI:5417 [Term] id: CHEBI:47977 name: 2-amino-2-deoxy-D-glucopyranose alt_id: CHEBI:4162 alt_id: CHEBI:47972 def: "A D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2." [] synonym: "Chitosamine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "D-Glucosamine" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:59831 "PubMed citation" xref: ChEMBL:570033 "ChEMBL COMPOUND" xref: Reaxys:1423209 "Reaxys Registry Number" xref: KEGG COMPOUND:C00329 "KEGG COMPOUND" xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" xref: Beilstein:1423209 "Beilstein Registry Number" xref: Gmelin:397125 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:4167 relationship: is_conjugate_base_of CHEBI:58723 is_a: CHEBI:17315 [Term] id: CHEBI:44678 name: alpha-D-glucosamine alt_id: CHEBI:44674 alt_id: CHEBI:35185 def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:710123 "ChEMBL COMPOUND" xref: Gmelin:1653887 "Gmelin Registry Number" xref: Beilstein:1723617 "Beilstein Registry Number" xref: PDBeChem:PA1 "PDBeChem" is_a: CHEBI:47977 relationship: has_functional_parent CHEBI:17925 [Term] id: CHEBI:28393 name: beta-D-glucosamine alt_id: CHEBI:42813 alt_id: CHEBI:22794 alt_id: CHEBI:10396 def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosamine" EXACT [IUPAC:] synonym: "D-GLUCOSAMINE" RELATED [PDBeChem:] synonym: "beta-D-Glucosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723616 "Beilstein Registry Number" xref: ChEMBL:496697 "ChEMBL COMPOUND" xref: Gmelin:720725 "Gmelin Registry Number" xref: PDBeChem:GCS "PDBeChem" xref: KEGG COMPOUND:C08349 "KEGG COMPOUND" xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" is_a: CHEBI:47977 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:20993 name: aldehydo-D-glucosamine def: "The open-chain form of D-glucosamine." [] synonym: "2-amino-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3416-24-8 "CAS Registry Number" xref: ChemIDplus:1724602 "Beilstein Registry Number" is_a: CHEBI:17315 relationship: has_functional_parent CHEBI:42758 [Term] id: CHEBI:59276 name: D-quinovosamine def: "D-glucosamine deoxygenated at C-6." [] synonym: "2-amino-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Desoxy-D-glucosamine" RELATED [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVTGZVYLUHVBAJ-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4987870 "PubMed citation" xref: ChemIDplus:6018-53-7 "CAS Registry Number" xref: CiteXplore:8495438 "PubMed citation" xref: KEGG COMPOUND:C15479 "KEGG COMPOUND" xref: Reaxys:2411374 "Reaxys Registry Number" xref: KEGG COMPOUND:6018-53-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:63347 [Term] id: CHEBI:59277 name: N-acetyl-D-quinovosamine def: "D-Quinovosamine acetylated on the amino nitrogen." [] synonym: "2-Acetamido-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "D-QuiNAc" RELATED [ChEBI:] synonym: "2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOCCAGJZGBCJME-ZQLGFOCFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15481 "KEGG COMPOUND" is_a: CHEBI:28009 relationship: has_functional_parent CHEBI:59276 [Term] id: CHEBI:21638 name: N-acylglucosamine synonym: "N-acylglucosamine" EXACT [ChEBI:] synonym: "N-acylglucosamines" RELATED [ChEBI:] is_a: CHEBI:21656 is_a: CHEBI:24271 [Term] id: CHEBI:21725 name: N-glycoloylglucosamine is_a: CHEBI:21726 is_a: CHEBI:21638 [Term] id: CHEBI:27459 name: N-glycoloyl-D-glucosamine alt_id: CHEBI:21721 alt_id: CHEBI:7287 def: "A N-glycoloylglucosamine that has formula C8H15NO7." [] synonym: "2-deoxy-2-glycoloylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-glycoloylamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSWRTSFNOKOHBE-ZQLGFOCFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03146 "KEGG COMPOUND" is_a: CHEBI:21725 [Term] id: CHEBI:9288 name: streptozocin def: "An antibiotic that is produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals." [] synonym: "streptozocin" RELATED INN [KEGG DRUG:] synonym: "streptozocinum" RELATED INN [DrugBank:] synonym: "estreptozocina" RELATED INN [ChemIDplus:] synonym: "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylurea" RELATED [ChemIDplus:] synonym: "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose" RELATED [ChemIDplus:] synonym: "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose" RELATED [ChEBI:] synonym: "Streptozocinium" RELATED [DrugBank:] synonym: "streptozocine" RELATED INN [DrugBank:] synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylharnstoff" RELATED [ChemIDplus:] synonym: "Streptozotocin" RELATED [ChemIDplus:] synonym: "C8H15N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18883-66-4 "CAS Registry Number" xref: KEGG DRUG:D05932 "KEGG DRUG" xref: Wikipedia:Streptozocin "Wikipedia" xref: CiteXplore:2954873 "PubMed citation" xref: Patent:FR1434920 "Patent" xref: DrugBank:DB00428 "DrugBank" xref: Beilstein:2060675 "Beilstein Registry Number" xref: KEGG COMPOUND:C07313 "KEGG COMPOUND" xref: KEGG COMPOUND:18883-66-4 "CAS Registry Number" relationship: has_role CHEBI:35610 is_a: CHEBI:21638 relationship: has_role CHEBI:22582 [Term] id: CHEBI:17274 name: aldehydo-N-acyl-D-glucosamine alt_id: CHEBI:7226 alt_id: CHEBI:12476 def: "The open-chain form of an N-acyl-D-glucosamine." [] synonym: "C7H12NO6R" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC([*])=O)C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21638 [Term] id: CHEBI:59640 name: N-acetylglucosamine def: "An N-acylglucosamine where the N-acyl group is specified as acetyl." [] synonym: "N-acetylglucosamines" RELATED [ChEBI:] is_a: CHEBI:21601 is_a: CHEBI:21638 [Term] id: CHEBI:17411 name: aldehydo-N-acetyl-D-glucosamine alt_id: CHEBI:12563 alt_id: CHEBI:58134 alt_id: CHEBI:21517 alt_id: CHEBI:12455 alt_id: CHEBI:7123 def: "The open-chain form of N-acetyl-D-glucosamine." [] synonym: "D-GlcNAc" RELATED [JCBN:] synonym: "2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylchitosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLBDJOUHNCFQT-LXGUWJNJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59640 [Term] id: CHEBI:506227 name: N-acetyl-D-glucosamine def: "The pyranose form of N-acetyl-D-glucosamine." [] synonym: "N-Acetylchitosamine" RELATED [DrugBank:] synonym: "N-acetyl-D-glucosamine" EXACT [UniProt:] synonym: "GlcNAc" RELATED [DrugBank:] synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [DrugBank:] synonym: "2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1913592 "Beilstein Registry Number" xref: CiteXplore:21487204 "PubMed citation" xref: CiteXplore:7688662 "PubMed citation" xref: KEGG COMPOUND:C00140 "KEGG COMPOUND" xref: CiteXplore:6174502 "PubMed citation" xref: DrugBank:DB00141 "DrugBank" xref: KEGG COMPOUND:7512-17-6 "CAS Registry Number" xref: CiteXplore:11950472 "PubMed citation" is_a: CHEBI:59640 [Term] id: CHEBI:28009 name: N-acetyl-beta-D-glucosamine alt_id: CHEBI:21579 alt_id: CHEBI:7169 alt_id: CHEBI:7140 alt_id: CHEBI:44166 def: "An N-acetyl-D-glucosamine having beta-configuration at the anomeric centre." [] synonym: "2-acetamido-2-deoxyhexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "betaGlcNAc" RELATED [ChEBI:] synonym: "GlcNAc-beta" RELATED [ChEBI:] synonym: "2-Acetylamino-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "N-Acetyl-D-glucosamine" RELATED [ChemIDplus:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "Acetylglucosamine" RELATED [ChemIDplus:] synonym: "N-acetylglucosamine" RELATED [ChemIDplus:] synonym: "N-Acetyl-beta-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1247660 "Beilstein Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: Reaxys:1247660 "Reaxys Registry Number" xref: CiteXplore:18295796 "PubMed citation" xref: PDB:2Q86 "PDB" xref: KEGG COMPOUND:C03136 "KEGG COMPOUND" xref: CiteXplore:7521740 "PubMed citation" xref: PDB:2FIK "PDB" xref: CiteXplore:15692805 "PubMed citation" xref: ChEMBL:546813 "ChEMBL COMPOUND" xref: ChemIDplus:7512-17-6 "CAS Registry Number" xref: Gmelin:721281 "Gmelin Registry Number" xref: CiteXplore:16537470 "PubMed citation" xref: KEGG COMPOUND:C03878 "KEGG COMPOUND" relationship: has_role CHEBI:53000 is_a: CHEBI:506227 relationship: has_role CHEBI:25212 [Term] id: CHEBI:63120 name: N-acyl-D-glucosamine def: "The pyranose form of an N-acyl-D-glucosamine." [] synonym: "N-Acyl-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "C7H12NO6R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03000 "KEGG COMPOUND" is_a: CHEBI:21638 [Term] id: CHEBI:63121 name: N-acyl-beta-D-glucosamine def: "An N-acyl-D-glucosamine that has beta-configuration at the anomeric centre." [] synonym: "N-acyl-beta-D-glucosamines" RELATED [ChEBI:] synonym: "C7H12NO6R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:63120 [Term] id: CHEBI:37876 name: O-acylglucosamine synonym: "O-acylglucosamines" RELATED [ChEBI:] is_a: CHEBI:24271 [Term] id: CHEBI:32569 name: mycaminose def: "A deoxyglucose derivative that has formula C8H17NO4." [] synonym: "3,6-Dideoxy-3-(dimethylamino)-D-glucose" RELATED [ChemIDplus:] synonym: "3,6-dideoxy-3-dimethylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycaminose" EXACT [ChemIDplus:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJUPCLYLISRDRA-ULAWRXDQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:519-21-1 "CAS Registry Number" xref: Beilstein:1707593 "Beilstein Registry Number" is_a: CHEBI:24271 is_a: CHEBI:63344 [Term] id: CHEBI:32538 name: bacillosamine def: "A glucosamine that has formula C6H14N2O3." [] synonym: "2,4-diamino-2,4,6-trideoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKKJQVOZSYEJM-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24271 is_a: CHEBI:63349 [Term] id: CHEBI:25166 name: mannosamine synonym: "mannosamines" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:16062 name: N-acyl-D-mannosamine alt_id: CHEBI:12479 alt_id: CHEBI:57625 alt_id: CHEBI:12583 alt_id: CHEBI:7229 alt_id: CHEBI:21641 synonym: "N-Acyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "C7H12NO6R" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00625 "KEGG COMPOUND" is_a: CHEBI:25166 is_a: CHEBI:21656 [Term] id: CHEBI:21727 name: N-glycoloylmannosamine synonym: "C8H15NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:21726 is_a: CHEBI:16062 [Term] id: CHEBI:28255 name: N-glycolyl-D-mannosamine alt_id: CHEBI:7288 alt_id: CHEBI:21722 def: "A N-glycoloylmannosamine that has formula C8H15NO7." [] synonym: "N-glycolyl-D-mannosamine" EXACT [UniProt:] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "Glycolyl-D-mannosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISMNOIMBJZMCCK-SJNFNFGESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03521 "KEGG COMPOUND" is_a: CHEBI:21727 [Term] id: CHEBI:63153 name: N-acetyl-D-mannosamine def: "An N-acetylmannosamine having D-configuration." [] synonym: "N-acetylmannosamine" RELATED [ChEBI:] synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "ManNAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-ZTVVOAFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00645 "KEGG COMPOUND" xref: Reaxys:1115779 "Reaxys Registry Number" xref: KEGG COMPOUND:3615-17-6 "CAS Registry Number" is_a: CHEBI:16062 is_a: CHEBI:21601 is_a: CHEBI:62164 [Term] id: CHEBI:63154 name: N-acetyl-beta-D-mannosamine def: "An N-acetyl-D-mannosamine having beta-configuration at its anomeric centre." [] synonym: "2-acetamido-2-deoxy-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-ManNAc" RELATED [ChEBI:] synonym: "N-acetyl-beta-mannosamine" RELATED [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:15936003 "PubMed citation" xref: CiteXplore:15280054 "PubMed citation" xref: Reaxys:1346524 "Reaxys Registry Number" xref: Wikipedia:N-acetylmannosamine "Wikipedia" xref: CiteXplore:8154046 "PubMed citation" xref: MetaCyc:N-ACETYL-D-MANNOSAMINE "MetaCyc" is_a: CHEBI:63153 [Term] id: CHEBI:32571 name: perosamine def: "A deoxymannose derivative that has formula C6H13NO4." [] synonym: "4-Amino-4,6-dideoxy-D-mannose" RELATED [ChemIDplus:] synonym: "4-amino-4,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "Perosamine" EXACT [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEHGPSGGFKLPTD-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31348-80-8 "CAS Registry Number" xref: Beilstein:5729806 "Beilstein Registry Number" is_a: CHEBI:25166 is_a: CHEBI:63346 [Term] id: CHEBI:32570 name: mycosamine def: "A deoxymannose derivative that has formula C6H13NO4." [] synonym: "3-Amino-3-desoxy-D-rhamnose" RELATED [ChemIDplus:] synonym: "3-amino-3,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycosamin" RELATED [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTSSDPFTHGBSDX-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:527-38-8 "CAS Registry Number" is_a: CHEBI:25166 is_a: CHEBI:63346 [Term] id: CHEBI:62164 name: N-acetylmannosamine def: "Any mannosamine carrying an N-acetyl substituent" [] synonym: "N-acetylmannosamines" RELATED [ChEBI:] is_a: CHEBI:25166 is_a: CHEBI:21601 [Term] id: CHEBI:41112 name: N-acetyl-alpha-D-mannosamine def: "An N-acetylmannosamine having pyranose form and alpha-D-configuration." [] synonym: "alpha-ManAc" RELATED [ChEBI:] synonym: "2-acetylamino-alpha-D-2-deoxy-mannopyranose" RELATED [ChEBI:] synonym: "2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE" RELATED [PDBeChem:] synonym: "alpha-D-ManpAc" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-mannose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-ManAc" RELATED [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-UOLFYFMNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BM3 "PDBeChem" xref: CiteXplore:15280054 "PubMed citation" xref: CiteXplore:15936003 "PubMed citation" xref: CiteXplore:12670660 "PubMed citation" xref: CiteXplore:3378242 "PubMed citation" xref: CiteXplore:12355530 "PubMed citation" xref: ChEMBL:793741 "ChEMBL COMPOUND" xref: Reaxys:1728371 "Reaxys Registry Number" is_a: CHEBI:62164 [Term] id: CHEBI:17122 name: aldehydo-N-acetyl-D-mannosamine alt_id: CHEBI:12573 alt_id: CHEBI:21538 alt_id: CHEBI:7141 alt_id: CHEBI:12459 alt_id: CHEBI:58019 def: "An N-acetylmannosamine in open-chain aldehyde form with D-configuration." [] synonym: "N-acetyl-D-mannosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ManNAc" RELATED [ChEBI:] synonym: "N-acetyl-D-mannosamine" RELATED [UniProt:] synonym: "N-Acetyl-D-mannosamine" RELATED [KEGG COMPOUND:] synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLBDJOUHNCFQT-XAMCCFCMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00645 "KEGG COMPOUND" xref: KEGG COMPOUND:3615-17-6 "CAS Registry Number" is_a: CHEBI:62164 [Term] id: CHEBI:62324 name: D-mannosamine def: "Any mannosamine having D-configuration" [] synonym: "D-mannosamines" RELATED [ChEBI:] is_a: CHEBI:25166 [Term] id: CHEBI:27503 name: aldehydo-D-mannosamine alt_id: CHEBI:21055 alt_id: CHEBI:4207 def: "A D-mannosamine in open-chain aldehydo-form." [] synonym: "D-(+)-Mannosamine" RELATED [ChemIDplus:] synonym: "D-ManN" RELATED [JCBN:] synonym: "Manosamine" RELATED [ChemIDplus:] synonym: "2-amino-2-deoxymannose" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "D-Mannosamine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12596851 "PubMed citation" xref: ChemIDplus:14307-02-9 "CAS Registry Number" xref: ChemIDplus:2636-92-2 "CAS Registry Number" xref: Reaxys:1724601 "Reaxys Registry Number" xref: CiteXplore:16076127 "PubMed citation" xref: CiteXplore:20096904 "PubMed citation" xref: CiteXplore:19309147 "PubMed citation" xref: KEGG COMPOUND:C03570 "KEGG COMPOUND" is_a: CHEBI:62324 [Term] id: CHEBI:62325 name: 2-amino-2-deoxy-D-mannopyranose def: "A D-mannosamine in cyclic pyranose form." [] synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "D-Mannosamine" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxymannopyranose" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:2042266 "Reaxys Registry Number" xref: CiteXplore:20045674 "PubMed citation" xref: CiteXplore:15675802 "PubMed citation" xref: CiteXplore:7504304 "PubMed citation" xref: KEGG COMPOUND:C03570 "KEGG COMPOUND" is_a: CHEBI:62324 [Term] id: CHEBI:21656 name: N-acyl-hexosamine synonym: "N-acyl-hexosamine" EXACT [ChEBI:] synonym: "N-acyl-hexosamines" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:21601 name: N-acetyl-hexosamine synonym: "N-acetyl-hexosamine" EXACT [ChEBI:] synonym: "N-acetyl-hexosamines" RELATED [ChEBI:] is_a: CHEBI:21656 [Term] id: CHEBI:21726 name: N-glycoloyl-hexosamine is_a: CHEBI:21656 [Term] id: CHEBI:43892 name: 1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-alpha-D-mannopyranoside def: "An N-acylhexosamine corresponding to the (2R)-2,4-dihydroxybutanoyl epimer of the terminal residue of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "methyl 4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4-deoxy-alpha-D-rhamnopyranoside" RELATED [ChEBI:] synonym: "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "C12H23NO7" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGGZJRAGGXAXNO-DZXYHILESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10880560 "PubMed citation" xref: Beilstein:8040224 "Beilstein Registry Number" xref: PDB:1F4X "PDB" relationship: has_functional_parent CHEBI:28729 relationship: has_role CHEBI:53000 is_a: CHEBI:21656 [Term] id: CHEBI:59239 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranose def: "An amido monosaccharide reported to be the terminal moiety of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21NO7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H21NO7/c1-5-7(12-10(16)6(14)3-4-13)8(15)9(18-2)11(17)19-5/h5-9,11,13-15,17H,3-4H2,1-2H3,(H,12,16)/t5-,6+,7-,8+,9+,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYURRTCQJAPYFR-QBTZHLMHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7517842 "Beilstein Registry Number" xref: CiteXplore:10880560 "PubMed citation" xref: CiteXplore:7585718 "PubMed citation" relationship: has_functional_parent CHEBI:28729 is_a: CHEBI:21656 [Term] id: CHEBI:32539 name: daunosamine def: "A trideoxyhexose derivative that has formula C6H13NO3." [] synonym: "3-Amino-2,3,6-trideoxy-L-lyxo-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJRFCZKZXBUNI-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26548-47-0 "CAS Registry Number" is_a: CHEBI:24586 is_a: CHEBI:63349 [Term] id: CHEBI:32541 name: forosamine def: "A tetradeoxyhexose derivative that has formula C8H17NO2." [] synonym: "4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose" RELATED [ChemIDplus:] synonym: "Forosamine" EXACT [ChemIDplus:] synonym: "2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZGAAHDUAFVZSS-SFYZADRCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1702699 "Beilstein Registry Number" xref: ChemIDplus:18423-27-3 "CAS Registry Number" is_a: CHEBI:24586 is_a: CHEBI:63348 [Term] id: CHEBI:63194 name: D-ravidosamine def: "A hexosamine having a 3-dimethylamino-3,6-dideoxy-alpha-D-galactose structure, the amino sugar constituent of ravidomycin and other antibiotics." [] synonym: "ravidosamine" RELATED [ChEBI:] synonym: "3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/t4-,5+,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIOQKPOBSJVSJS-HNEXDWKRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20140934 "PubMed citation" xref: CiteXplore:21264378 "PubMed citation" is_a: CHEBI:24586 [Term] id: CHEBI:63287 name: 3-amino-3,6-dideoxy-alpha-D-galactopyranose def: "A hexosamine having a 3-amino-3,6-dideoxy-alpha-D-galactose structure." [] synonym: "3-amino-3,6-dideoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-deoxy-alpha-D-fucopyranose" RELATED [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OINCELAOJGBMQV-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5728621 "Reaxys Registry Number" is_a: CHEBI:24586 [Term] id: CHEBI:32542 name: garosamine def: "An amino monosaccharide that has formula C7H15NO4." [] synonym: "Gerosamin" RELATED [ChEBI:] synonym: "Garosamin" RELATED [ChEBI:] synonym: "3-deoxy-4-C-methyl-3-(methylamino)-L-arabinopyranose" RELATED [ChEBI:] synonym: "3-deoxy-4-C-methyl-3-methylamino-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "garosamine" EXACT [JCBN:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXWORWYFOFDZLY-FYBJJZIISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2411714 "Beilstein Registry Number" xref: Reaxys:2411714 "Reaxys Registry Number" is_a: CHEBI:60926 [Term] id: CHEBI:42754 name: beta-garosamine def: "A garosamine that has formula C7H15NO4." [] synonym: "3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" RELATED [PDBeChem:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXWORWYFOFDZLY-JWXFUTCRSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GE3 "PDBeChem" is_a: CHEBI:32542 [Term] id: CHEBI:46989 name: pentosamine is_a: CHEBI:60926 [Term] id: CHEBI:46988 name: 4-amino-4-deoxyarabinose synonym: "Ara4N" RELATED [ChEBI:] synonym: "4-amino-4-deoxyarabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-4-deoxy-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:33406-49-4 "CAS Registry Number" is_a: CHEBI:46989 relationship: has_functional_parent CHEBI:22599 [Term] id: CHEBI:46990 name: 4-amino-4-deoxy-L-arabinose synonym: "L-Ara4N" RELATED [ChEBI:] synonym: "4-amino-4-deoxy-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46988 relationship: has_functional_parent CHEBI:30849 [Term] id: CHEBI:46991 name: 4-amino-4-deoxy-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinose that has formula C5H11NO4." [] synonym: "4-amino-4-deoxy-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46990 relationship: has_functional_parent CHEBI:17535 [Term] id: CHEBI:46992 name: 4-amino-4-deoxy-alpha-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." [] synonym: "alpha-L-Ara4N" RELATED [ChEBI:] synonym: "4-amino-4-deoxy-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46991 relationship: has_functional_parent CHEBI:46987 [Term] id: CHEBI:46993 name: 4-amino-4-deoxy-beta-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." [] synonym: "4-amino-4-deoxy-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:46991 relationship: has_functional_parent CHEBI:40886 [Term] id: CHEBI:31747 name: kanosamine def: "An amino monosaccharide comprising 3-deoxy-D-glucose deoxygenated at C-3." [] synonym: "3-Amino-3-deoxyglucose" RELATED [ChemIDplus:] synonym: "3-amino-3-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Kanosamine" RELATED [KEGG COMPOUND:] synonym: "Kanosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOEXHEVNPRRHDY-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1306522 "Reaxys Registry Number" xref: ChemIDplus:576-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C12212 "KEGG COMPOUND" is_a: CHEBI:60926 [Term] id: CHEBI:32573 name: purpurosamine C def: "A tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6." [] synonym: "Purpurosamine C" EXACT [JCBN:] synonym: "2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZCTFCTOCLUJR-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:6865896 "PubMed citation" is_a: CHEBI:60926 is_a: CHEBI:63348 [Term] id: CHEBI:32537 name: acosamine def: "A trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6." [] synonym: "3-Amino-2,3,6-trideoxy-L-arabino-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJRFCZKZXBUNI-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41094-24-0 "CAS Registry Number" is_a: CHEBI:60926 is_a: CHEBI:63349 [Term] id: CHEBI:32574 name: D-rhodosamine def: "A trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent." [] synonym: "2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose" RELATED [ChemIDplus:] synonym: "D-Rhodosamine" EXACT [ChemIDplus:] synonym: "2,3,6-trideoxy-3-dimethylamino-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO3" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMUYJHSRMOORHK-PRJMDXOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:4795254 "PubMed citation" xref: ChemIDplus:30636-50-1 "CAS Registry Number" xref: Beilstein:2433032 "Beilstein Registry Number" is_a: CHEBI:60926 is_a: CHEBI:63349 [Term] id: CHEBI:62183 name: beta-anthropyranose def: "An amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group." [] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrose" RELATED [ChEBI:] synonym: "beta-anthrose" RELATED [ChEBI:] synonym: "C12H23NO6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXOSQKWOPXPGQY-WVTGURRWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17133642 "PubMed citation" xref: CiteXplore:19793896 "PubMed citation" xref: CiteXplore:18155682 "PubMed citation" xref: CiteXplore:15922317 "PubMed citation" xref: Reaxys:10015270 "Reaxys Registry Number" xref: CiteXplore:19226390 "PubMed citation" xref: CiteXplore:15152001 "PubMed citation" xref: CiteXplore:18245286 "PubMed citation" xref: CiteXplore:21571994 "PubMed citation" xref: CiteXplore:20675481 "PubMed citation" xref: CiteXplore:18563936 "PubMed citation" xref: CiteXplore:17661521 "PubMed citation" xref: CiteXplore:18562275 "PubMed citation" is_a: CHEBI:60926 [Term] id: CHEBI:61759 name: 2-acetamido-4-amino-2,4,6-trideoxy-D-galactose def: "A trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position." [] synonym: "2-acetamido-4-amino-2,4,6-trideoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c1-3-5(9)7(12)6(8(13)14-3)10-4(2)11/h3,5-8,12-13H,9H2,1-2H3,(H,10,11)/t3-,5+,6-,7+,8?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISOLGZVBSWHFJY-XLBMPYLXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:3624879 "PubMed citation" is_a: CHEBI:28963 is_a: CHEBI:63349 [Term] id: CHEBI:63283 name: 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose def: "An amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups." [] synonym: "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose" RELATED [IUPAC:] synonym: "2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose" EXACT [UniProt:] synonym: "2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXWTRNYICXMBF-SGZWNVLDSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21131163 "Reaxys Registry Number" is_a: CHEBI:28963 is_a: CHEBI:63349 [Term] id: CHEBI:63338 name: deoxy sugar derivative def: "A carbohydrate derivative formally obtained from a deoxy sugar." [] synonym: "deoxy sugar derivatives" RELATED [ChEBI:] synonym: "deoxysugar derivative" RELATED [ChEBI:] synonym: "deoxysugar derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 [Term] id: CHEBI:63340 name: deoxyhexose derivative def: "A deoxy sugar derivative that is formally obtained from a deoxyhexose." [] synonym: "deoxyhexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63338 relationship: has_functional_parent CHEBI:23628 [Term] id: CHEBI:31012 name: noviose def: "A deoxyhexose derivative that has formula C8H16O5." [] synonym: "6-deoxy-5-C-methyl-4-O-methyl-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal" RELATED [IUPAC:] synonym: "C-5,C-5,O-4-trimethyl-L-lyxose" RELATED [ChEBI:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXFVJCLMUVIKKX-LYFYHCNISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1707604 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28480 is_a: CHEBI:63340 [Term] id: CHEBI:63342 name: deoxyallose derivative def: "A deoxyhexose derivative that is formally obtained from a deoxyallose." [] synonym: "deoxyallose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:50143 [Term] id: CHEBI:29568 name: mycinose def: "A deoxyallose derivative that has formula C8H16O5." [] synonym: "6-Deoxy-2,3-di-O-methyl-D-allo-hexose" RELATED [KEGG COMPOUND:] synonym: "D-Mycinose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-2,3-di-O-methyl-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGQQTJFIYNGSEU-CWKFCGSDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11913 "KEGG COMPOUND" is_a: CHEBI:63342 [Term] id: CHEBI:63343 name: deoxygalactose derivative def: "A deoxyhexose derivative that is formally obtained from deoxygalactose." [] synonym: "deoxygalactose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:23622 [Term] id: CHEBI:30980 name: D-diginose def: "A deoxygalactose derivative that has formula C7H14O4." [] synonym: "2,6-dideoxy-3-O-methyl-D-galactose" RELATED [ChEBI:] synonym: "2,6-dideoxy-3-O-methyl-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-QYNIQEEDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1722803 "Beilstein Registry Number" is_a: CHEBI:63343 [Term] id: CHEBI:10368 name: digitalose def: "A deoxygalactose derivative that has formula C7H14O5." [] synonym: "6-deoxy-3-O-methyl-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Digitalopyranose" RELATED [KEGG COMPOUND:] synonym: "Digitalose" EXACT [KEGG COMPOUND:] synonym: "C7H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPQBLCRFUYGBHE-JRTVQGFMSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08235 "KEGG COMPOUND" xref: ChemIDplus:4481-08-7 "CAS Registry Number" xref: KEGG COMPOUND:4481-08-7 "CAS Registry Number" is_a: CHEBI:63343 [Term] id: CHEBI:63344 name: deoxyglucose derivative def: "A deoxyhexose derivative that is formally obtained from deoxyglucose." [] synonym: "deoxyglucose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:23623 [Term] id: CHEBI:63345 name: deoxygulose derivative def: "A deoxyhexose derivative that is formally obtained from deoxygulose." [] synonym: "deoxygulose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:50463 [Term] id: CHEBI:32575 name: L-arcanose def: "A deoxygulose derivative that has formula C8H16O4." [] synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSDVNKVGFVAQU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1905374 "Beilstein Registry Number" is_a: CHEBI:63345 [Term] id: CHEBI:63346 name: deoxymannose derivative def: "A deoxyhexose derivative that is formally obtained from deoxymannose." [] synonym: "deoxymannose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:33983 [Term] id: CHEBI:30983 name: evalose def: "A deoxymannose derivative that has formula C7H14O5." [] synonym: "6-deoxy-3-C-methyl-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWWDAEYRNORHRF-DBRKOABJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63346 [Term] id: CHEBI:63347 name: dideoxyhexose derivative def: "A deoxyhexose derivative that is formally obtained from a dideoxyhexose." [] synonym: "dideoxyhexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:23703 [Term] id: CHEBI:10366 name: D-cymarose def: "A dideoxyhexose derivative that has formula C7H14O4." [] synonym: "Cymarose" RELATED [KEGG COMPOUND:] synonym: "D-Cymarose" EXACT [KEGG COMPOUND:] synonym: "2,6-dideoxy-3-O-methyl-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-DSYKOEDSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08234 "KEGG COMPOUND" xref: KEGG COMPOUND:579-04-4 "CAS Registry Number" is_a: CHEBI:63347 [Term] id: CHEBI:30975 name: chalcose def: "A dideoxyhexose derivative that has formula C7H14O4." [] synonym: "4,6-dideoxy-3-O-methyl-D-glucose" RELATED [ChEBI:] synonym: "4,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFQHDCDVJNGLLP-VQVTYTSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1859061 "Beilstein Registry Number" is_a: CHEBI:63347 [Term] id: CHEBI:29612 name: cladinose def: "A dideoxyhexose derivative that has formula C8H16O4." [] synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cladinose" RELATED [KEGG COMPOUND:] synonym: "Cladinose" EXACT [ChemIDplus:] synonym: "C8H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSDVNKVGFVAQU-BIIVOSGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11917 "KEGG COMPOUND" xref: ChemIDplus:470-12-2 "CAS Registry Number" is_a: CHEBI:63347 [Term] id: CHEBI:31010 name: mycarose def: "A dideoxyhexose derivative that has formula C7H14O4." [] synonym: "3-Epi-axenose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-3-C-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYAQWANEOPJVEY-LYFYHCNISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6032-92-4 "CAS Registry Number" is_a: CHEBI:63347 [Term] id: CHEBI:10423 name: oleandrose def: "A dideoxyhexose derivative that has formula C7H14O4." [] synonym: "Oleandrose" EXACT [KEGG COMPOUND:] synonym: "2,6-Dideoxy-3-O-methyl-arabino-hexose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-3-O-methyl-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-ACZMJKKPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6786-76-1 "CAS Registry Number" xref: ChemIDplus:6786-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C08237 "KEGG COMPOUND" is_a: CHEBI:63347 [Term] id: CHEBI:33982 name: sarmentose alt_id: CHEBI:33981 alt_id: CHEBI:21089 def: "A dideoxyhexose derivative that has formula C7H14O4." [] synonym: "sarmentose" EXACT [JCBN:] synonym: "2,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sarmentose" RELATED [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-VQVTYTSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722807 "Beilstein Registry Number" is_a: CHEBI:63347 [Term] id: CHEBI:63348 name: tetradeoxyhexose derivative def: "A deoxyhexose derivative that is formally obtained from a tetradeoxyhexose." [] synonym: "tetradeoxyhexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:50530 [Term] id: CHEBI:63349 name: trideoxyhexose derivative def: "A deoxyhexose derivative that is formally obtained from a trideoxyhexose." [] synonym: "trideoxyhexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:50191 [Term] id: CHEBI:30984 name: evernitrose def: "A trideoxyhexose derivative that has formula C8H15NO5." [] synonym: "2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHIGNXGXYIRVBL-FXQIFTODSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63349 [Term] id: CHEBI:63352 name: deoxyaldohexose derivative def: "A deoxy sugar derivative that is formally obtained from a deoxyaldopentose." [] synonym: "deoxyaldohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 [Term] id: CHEBI:63350 name: deoxyketohexose derivative def: "A deoxy sugar derivative that is formally obtained from a deoxyketohexose." [] synonym: "deoxyketohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63340 relationship: has_functional_parent CHEBI:24965 [Term] id: CHEBI:41987 name: 3-deoxy-3-methyl-beta-D-fructofuranose is_a: CHEBI:63350 [Term] id: CHEBI:63355 name: deoxypentose derivative def: "A deoxy sugar derivative that is formally obtained from a deoxypentose." [] synonym: "deoxypentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63338 relationship: has_functional_parent CHEBI:23635 [Term] id: CHEBI:63351 name: deoxyketopentose derivative def: "A deoxypentose sugar derivative that is formally obtained from a deoxyketopentose." [] synonym: "deoxyketopentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63355 [Term] id: CHEBI:35161 name: deoxyketopentose phosphate synonym: "deoxyketopentose phosphates" RELATED [ChEBI:] synonym: "deoxyketopentose phosphate" EXACT [ChEBI:] is_a: CHEBI:63351 [Term] id: CHEBI:23638 name: deoxyribulose phosphate synonym: "deoxyribulose phosphate" EXACT [ChEBI:] synonym: "deoxyribulose phosphates" RELATED [ChEBI:] is_a: CHEBI:26573 is_a: CHEBI:35161 [Term] id: CHEBI:29112 name: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate alt_id: CHEBI:11186 alt_id: CHEBI:18959 alt_id: CHEBI:565 alt_id: CHEBI:566 def: "A deoxyribulose phosphate that has formula C12H16NO9P." [] synonym: "1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose" RELATED [ChEBI:] synonym: "1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKMBYNRMPRKVTO-MNOVXSKESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5962-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C01302 "KEGG COMPOUND" xref: KEGG COMPOUND:C10528 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17173 relationship: is_conjugate_acid_of CHEBI:58613 is_a: CHEBI:23638 [Term] id: CHEBI:28096 name: S-methyl-5-thio-D-ribulose 1-phosphate alt_id: CHEBI:2100 alt_id: CHEBI:20615 alt_id: CHEBI:12768 alt_id: CHEBI:44141 def: "A deoxyribulose phosphate that has formula C6H13O7PS." [] synonym: "5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-S-methyl-1-O-phosphono-5-thio-D-ribulose" RELATED [IUPAC:] synonym: "5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE" RELATED [PDBeChem:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04582 "KEGG COMPOUND" xref: PDBeChem:MRU "PDBeChem" relationship: has_functional_parent CHEBI:17173 relationship: is_conjugate_acid_of CHEBI:58548 is_a: CHEBI:23638 [Term] id: CHEBI:63367 name: monosaccharide derivative def: "A carbohydrate derivative that is formally obtained from a monosaccharide." [] synonym: "monosaccharide derivatives" RELATED [ChEBI:] is_a: CHEBI:63299 relationship: has_functional_parent CHEBI:35381 [Term] id: CHEBI:59364 name: 2,4-di-O-methyl-alpha-L-fucopyranose def: "A monosaccharide derivative that is the 2,4-di-O-methyl derivative of alpha-L-fucopyranose." [] synonym: "2,4-di-O-methyl-alpha-L-fucose" RELATED [ChEBI:] synonym: "2,4-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GPL-26 terminal monosaccharide" RELATED [ChEBI:] synonym: "6-deoxy-2,4-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O5/c1-4-6(11-2)5(9)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5+,6+,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEZVZPAUENCSBH-FMGWEMOISA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" xref: Beilstein:5730196 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42548 is_a: CHEBI:63367 [Term] id: CHEBI:60398 name: 3,4-di-O-methyl-alpha-L-rhamnose def: "A monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus." [] synonym: "3,4-di-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-3,4-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O5/c1-4-6(11-2)7(12-3)5(9)8(10)13-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTLHIWBHHPKNFQ-GWVFRZDISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2354336 "Beilstein Registry Number" xref: CiteXplore:8025677 "PubMed citation" relationship: has_functional_parent CHEBI:27907 relationship: has_role CHEBI:53000 is_a: CHEBI:63367 [Term] id: CHEBI:59473 name: 3,6-di-O-methyl-beta-D-glucose def: "A monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated." [] synonym: "Mycobacterium leprae PGL-1 outer monosaccharide" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O6" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXTJYTSBXOATMS-UIAUGNHASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1908864 "Beilstein Registry Number" xref: CiteXplore:9465158 "PubMed citation" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:63367 [Term] id: CHEBI:44042 name: 3-O-methyl-alpha-L-rhamnose def: "A monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum." [] synonym: "3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEKPKBBXXDGXNB-PAMBMQIZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2205581 "Beilstein Registry Number" xref: CiteXplore:8025677 "PubMed citation" xref: PDBeChem:MRP "PDBeChem" relationship: has_functional_parent CHEBI:27907 relationship: has_role CHEBI:53000 is_a: CHEBI:63367 [Term] id: CHEBI:59362 name: 4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose alt_id: CHEBI:41529 def: "A monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions." [] synonym: "GPL-8 terminal monosaccharide" RELATED [ChEBI:] synonym: "4,6-O-[(1S)-1-carboxyethylidene]-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKOWTPQPVCUEFB-NJZVZMLASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:63367 [Term] id: CHEBI:59372 name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose def: "A monosaccharide derivative that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose." [] synonym: "4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp" RELATED [ChEBI:] synonym: "GPL-9I terminal monosaccharide" RELATED [ChEBI:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc" RELATED [ChEBI:] synonym: "4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O6/c1-5-7(16-6(2)11)8(13-3)9(14-4)10(12)15-5/h5,7-10,12H,1-4H3/t5-,7+,8+,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDQIKPACOGFNOV-VEFXURFASA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" relationship: has_functional_parent CHEBI:42548 is_a: CHEBI:63367 [Term] id: CHEBI:59368 name: 4-O-methyl-alpha-L-rhamnopyranose def: "A monosaccharide derivative that is the 4-O-methyl derivative of alpha-L-rhamnopyranose." [] synonym: "6-deoxy-4-O-methyl-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "GPL-4 terminal monosaccharide" RELATED [ChEBI:] synonym: "4-O-methyl-alpha-L-Rhap" RELATED [ChEBI:] synonym: "4-O-methyl-alpha-L-Rha" RELATED [ChEBI:] synonym: "4-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O5/c1-3-6(11-2)4(8)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQXLHQOYBBLDL-NEVCITSRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2499867 "Beilstein Registry Number" xref: CiteXplore:2476400 "PubMed citation" relationship: has_functional_parent CHEBI:27907 is_a: CHEBI:63367 [Term] id: CHEBI:63368 name: aldose derivative def: "A monosaccharide derivative that is formally obtained from an aldose." [] synonym: "aldose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:15693 [Term] id: CHEBI:63369 name: D-aldose derivative def: "An aldose derivative that has D-configuration." [] synonym: "D-aldose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:16362 [Term] id: CHEBI:63370 name: aldoheptose derivative def: "An aldose derivative that is formally obtained from an aldoheptose." [] synonym: "aldoheptose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33918 is_a: CHEBI:63383 [Term] id: CHEBI:63354 name: aldohexose derivative def: "An aldose derivative that is formally obtained from an aldohexose." [] synonym: "aldohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33917 is_a: CHEBI:63385 [Term] id: CHEBI:63387 name: D-aldohexose derivative def: "An aldohexose derivative that has D-configuration." [] synonym: "D-aldohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63354 is_a: CHEBI:63386 relationship: has_functional_parent CHEBI:17608 [Term] id: CHEBI:20741 name: 6-O-methyl-D-glucose def: "A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group." [] synonym: "6-O-Methylglucose" RELATED [ChemIDplus:] synonym: "O(6)-methyl-D-glucose" RELATED [ChEBI:] synonym: "6-O-methyl-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFHNQKKLOLZRQE-BDVNFPICSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2461-70-3 "CAS Registry Number" xref: Reaxys:1725360 "Reaxys Registry Number" xref: Beilstein:1725360 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:63387 [Term] id: CHEBI:63372 name: aldooctose derivative def: "An aldose derivative that is formally obtained from an aldooctose." [] synonym: "aldooctose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33919 [Term] id: CHEBI:63373 name: aldopentose derivative def: "An aldose derivative that is formally obtained from an aldopentose." [] synonym: "aldopentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33916 is_a: CHEBI:63409 [Term] id: CHEBI:63374 name: aldotetrose derivative def: "An aldose derivative that is formally obtained from an aldotetrose." [] synonym: "aldotetrose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33915 is_a: CHEBI:63411 [Term] id: CHEBI:63375 name: erythrose derivative def: "An aldotetrose derivative that is formally obtained from erythrose." [] synonym: "erythrose derivatives" RELATED [ChEBI:] is_a: CHEBI:63374 relationship: has_functional_parent CHEBI:23957 [Term] id: CHEBI:63376 name: threose derivative def: "An aldotetrose derivative that is formally obtained from threose." [] synonym: "threose derivatives" RELATED [ChEBI:] is_a: CHEBI:63374 relationship: has_functional_parent CHEBI:26992 [Term] id: CHEBI:63377 name: aldotriose derivative def: "An aldose derivative that is formally obtained from an aldotriose." [] synonym: "aldotriose derivatives" RELATED [ChEBI:] is_a: CHEBI:63368 relationship: has_functional_parent CHEBI:33914 is_a: CHEBI:63413 [Term] id: CHEBI:63378 name: anhydro sugar derivative def: "A monosaccharide derivative that is formally obtained from an anhydro sugar." [] synonym: "anhydro-sugar derivative" RELATED [ChEBI:] synonym: "anhydro-sugar derivatives" RELATED [ChEBI:] synonym: "anhydro sugar derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:22558 [Term] id: CHEBI:63379 name: anhydrohexose derivative def: "An anhydro sugar derivative that is formally obtained from an anhydrohexose." [] synonym: "anhydrohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63378 relationship: has_functional_parent CHEBI:22557 [Term] id: CHEBI:63380 name: glycal derivative def: "An anhydro sugar derivative that is formally obtained from a glycal." [] synonym: "glycal derivatives" RELATED [ChEBI:] is_a: CHEBI:63378 relationship: has_functional_parent CHEBI:63140 [Term] id: CHEBI:63381 name: dialdose derivative def: "A monosaccharide derivative that is formally obtained from a dialdose." [] synonym: "dialdose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:33926 [Term] id: CHEBI:49138 name: fluoro sugar def: "Monosaccharide derivatives that are monosaccharides having one alcoholic hydroxy group replaced by a fluoro group; systematically named as x-deoxy-x-fluoromonosaccharides." [] is_a: CHEBI:63367 [Term] id: CHEBI:49139 name: 2-deoxy-2-fluorohexose is_a: CHEBI:49138 [Term] id: CHEBI:49140 name: 2-deoxy-2-fluorohexopyranose def: "The pyranose form of a 2-deoxy-2-fluorohexose." [] synonym: "2-deoxy-2-fluorohexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol" RELATED [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OCC1OC(O)C(F)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49139 [Term] id: CHEBI:49141 name: 2-deoxy-2-fluoro-D-galactopyranose def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1364006 "Beilstein Registry Number" is_a: CHEBI:49140 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:49143 name: 2-deoxy-2-fluoro-alpha-D-galactose alt_id: CHEBI:49142 alt_id: CHEBI:42769 def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5476895 "Beilstein Registry Number" xref: PDBeChem:GAF "PDBeChem" is_a: CHEBI:49141 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:49145 name: 2-deoxy-2-fluoro-beta-D-galactose alt_id: CHEBI:39818 alt_id: CHEBI:49144 def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE" RELATED [PDBeChem:] synonym: "2-deoxy-2-fluoro-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:2FG "PDBeChem" xref: Beilstein:2433901 "Beilstein Registry Number" is_a: CHEBI:49141 relationship: has_functional_parent CHEBI:27667 [Term] id: CHEBI:49153 name: 2-deoxy-2-((18)F)fluoro-D-galactopyranose def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-MOOMFTQBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5735154 "Beilstein Registry Number" is_a: CHEBI:49141 [Term] id: CHEBI:49146 name: 2-deoxy-2-fluoro-D-mannopyranose def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4904184 "Beilstein Registry Number" is_a: CHEBI:49140 relationship: has_functional_parent CHEBI:4208 [Term] id: CHEBI:49148 name: 2-deoxy-2-fluoro-alpha-D-mannose alt_id: CHEBI:43888 alt_id: CHEBI:49147 def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE" EXACT [PDBeChem:] synonym: "2-deoxy-2-fluoro-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MAF "PDBeChem" xref: Beilstein:1680750 "Beilstein Registry Number" is_a: CHEBI:49146 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:49152 name: 2-deoxy-2-fluoro-beta-D-mannose alt_id: CHEBI:49149 alt_id: CHEBI:43930 def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-BETA-D-MANNOSE" EXACT [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-AIECOIEWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907385 "Beilstein Registry Number" xref: PDBeChem:MBF "PDBeChem" is_a: CHEBI:49146 relationship: has_functional_parent CHEBI:28563 [Term] id: CHEBI:49151 name: 2-deoxy-2-((18)F)fluoro-D-mannopyranose def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-PRCAYWMUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8838861 "Beilstein Registry Number" is_a: CHEBI:49146 [Term] id: CHEBI:63383 name: heptose derivative def: "A monosaccharide derivative that is formally obtained from a heptose." [] synonym: "heptose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:33905 [Term] id: CHEBI:63384 name: ketoheptose derivative def: "A heptose derivative that is formally obtained from a ketoheptose." [] synonym: "ketoheptose derivatives" RELATED [ChEBI:] is_a: CHEBI:63383 relationship: has_functional_parent CHEBI:33949 [Term] id: CHEBI:63403 name: sedoheptulose derivative def: "A ketoheptose derivative that is formally obtained from sedoheptulose." [] synonym: "sedoheptulose derivatives" RELATED [ChEBI:] is_a: CHEBI:63384 relationship: has_functional_parent CHEBI:16802 [Term] id: CHEBI:63385 name: hexose derivative def: "A monosaccharide derivative that is formally obtained from a hexose." [] synonym: "hexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:18133 [Term] id: CHEBI:63386 name: D-hexose derivative def: "A hexose derivative that has D-configuration." [] synonym: "D-hexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63385 relationship: has_functional_parent CHEBI:4194 [Term] id: CHEBI:63390 name: ketoaldohexose derivative def: "A hexose derivative that is formally obtained from a ketoaldohexose." [] synonym: "ketoaldohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63385 relationship: has_functional_parent CHEBI:33921 [Term] id: CHEBI:63391 name: ketohexose derivative def: "A hexose derivative that is formally obtained from a ketohexose." [] synonym: "ketohexose derivatives" RELATED [ChEBI:] is_a: CHEBI:63385 relationship: has_functional_parent CHEBI:24973 [Term] id: CHEBI:33950 name: psicose derivative alt_id: CHEBI:63393 def: "A deoxyketohexose derivative that is formally obtained from a psicose." [] synonym: "psicoses" RELATED [ChEBI:] synonym: "psicose derivatives" RELATED [ChEBI:] is_a: CHEBI:63391 [Term] id: CHEBI:33953 name: tagatose derivative def: "A ketohexose derivative that is formally obtained from a tagatose." [] synonym: "tagatoses" RELATED [ChEBI:] synonym: "tagatose derivatives" RELATED [ChEBI:] is_a: CHEBI:63391 relationship: has_functional_parent CHEBI:33954 [Term] id: CHEBI:63396 name: ketoaldose derivative def: "A monosaccharide derivative that is formally obtained from a ketoaldose." [] synonym: "ketoaldose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:33920 [Term] id: CHEBI:63398 name: ketoaldopentose derivative def: "A ketoaldose derivative that is formally obtained from a ketoaldopentose." [] synonym: "ketoaldopentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63396 relationship: has_functional_parent CHEBI:33925 [Term] id: CHEBI:63399 name: ketoaldotetrose derivative def: "A ketoaldose derivative that is formally obtained from a ketoaldotetrose." [] synonym: "ketoaldotetrose derivatives" RELATED [ChEBI:] is_a: CHEBI:63396 relationship: has_functional_parent CHEBI:33924 is_a: CHEBI:63411 [Term] id: CHEBI:63400 name: ketoaldotriose derivative def: "A ketoaldose derivative that is formally obtained from a ketoaldotriose." [] synonym: "ketoaldotriose derivatives" RELATED [ChEBI:] is_a: CHEBI:63396 relationship: has_functional_parent CHEBI:33923 is_a: CHEBI:63413 [Term] id: CHEBI:63402 name: ketose derivative def: "A monosaccharide derivative that is formally obtained from a ketose." [] synonym: "ketose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:24978 [Term] id: CHEBI:63401 name: ketooctose derivative def: "A ketose derivative that is formally obtained from a ketooctose." [] synonym: "keto-octose derivatives" RELATED [ChEBI:] synonym: "ketooctose derivatives" RELATED [ChEBI:] synonym: "keto-octose derivative" RELATED [ChEBI:] is_a: CHEBI:63402 relationship: has_functional_parent CHEBI:24975 [Term] id: CHEBI:33952 name: sorbose derivative def: "A ketohexose derivative that is formally obtained from a sorbose." [] synonym: "sorbose derivatives" RELATED [ChEBI:] synonym: "sorboses" RELATED [ChEBI:] is_a: CHEBI:63401 [Term] id: CHEBI:27922 name: sorbose alt_id: CHEBI:9203 alt_id: CHEBI:26727 synonym: "xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "Sorbose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01452 "KEGG COMPOUND" xref: ChEBI:C08356 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33952 is_a: CHEBI:24973 [Term] id: CHEBI:48679 name: sorbopyranose is_a: CHEBI:27922 [Term] id: CHEBI:48674 name: D-sorbopyranose def: "A sorbopyranose that has formula C6H12O6." [] synonym: "D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-IANNHFEVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730128 "Beilstein Registry Number" xref: Gmelin:603861 "Gmelin Registry Number" is_a: CHEBI:17317 is_a: CHEBI:48679 [Term] id: CHEBI:48677 name: alpha-D-sorbopyranose def: "A D-sorbopyranose that has formula C6H12O6." [] synonym: "alpha-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907320 "Beilstein Registry Number" is_a: CHEBI:48674 relationship: is_enantiomer_of CHEBI:10295 [Term] id: CHEBI:48678 name: beta-D-sorbopyranose def: "A D-sorbopyranose that has formula C6H12O6." [] synonym: "beta-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1423188 "Beilstein Registry Number" is_a: CHEBI:48674 relationship: is_enantiomer_of CHEBI:48645 [Term] id: CHEBI:48649 name: L-sorbopyranose alt_id: CHEBI:6306 alt_id: CHEBI:48644 def: "A sorbopyranose that has formula C6H12O6." [] synonym: "L-Sorbose" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00247 "KEGG COMPOUND" xref: Beilstein:2689728 "Beilstein Registry Number" xref: Gmelin:218565 "Gmelin Registry Number" is_a: CHEBI:48679 is_a: CHEBI:17266 [Term] id: CHEBI:10295 name: alpha-L-sorbopyranose def: "A L-sorbopyranose that has formula C6H12O6." [] synonym: "alpha-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Sorbopyranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08356 "KEGG COMPOUND" xref: Gmelin:1007083 "Gmelin Registry Number" xref: Beilstein:1423190 "Beilstein Registry Number" is_a: CHEBI:48649 relationship: is_enantiomer_of CHEBI:48677 [Term] id: CHEBI:48645 name: beta-L-sorbopyranose def: "A L-sorbopyranose that has formula C6H12O6." [] synonym: "beta-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1423187 "Beilstein Registry Number" xref: Gmelin:747259 "Gmelin Registry Number" is_a: CHEBI:48649 relationship: is_enantiomer_of CHEBI:48678 [Term] id: CHEBI:48680 name: sorbofuranose is_a: CHEBI:27922 [Term] id: CHEBI:48646 name: L-sorbofuranose def: "A sorbofuranose that has formula C6H12O6." [] synonym: "L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206306 "Beilstein Registry Number" is_a: CHEBI:17266 is_a: CHEBI:48680 [Term] id: CHEBI:48647 name: alpha-L-sorbofuranose def: "A L-sorbofuranose that has formula C6H12O6." [] synonym: "alpha-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680733 "Beilstein Registry Number" is_a: CHEBI:48646 relationship: is_enantiomer_of CHEBI:48672 [Term] id: CHEBI:48648 name: beta-L-sorbofuranose def: "A L-sorbofuranose that has formula C6H12O6." [] synonym: "beta-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680730 "Beilstein Registry Number" is_a: CHEBI:48646 relationship: is_enantiomer_of CHEBI:48673 [Term] id: CHEBI:48670 name: D-sorbofuranose def: "A sorbofuranose that has formula C6H12O6." [] synonym: "D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-IANNHFEVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8484532 "Beilstein Registry Number" is_a: CHEBI:17317 is_a: CHEBI:48680 [Term] id: CHEBI:48672 name: alpha-D-sorbofuranose def: "A D-sorbofuranose that has formula C6H12O6." [] synonym: "alpha-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5246276 "Beilstein Registry Number" is_a: CHEBI:48670 relationship: is_enantiomer_of CHEBI:48647 [Term] id: CHEBI:48673 name: beta-D-sorbofuranose def: "A D-sorbofuranose that has formula C6H12O6." [] synonym: "beta-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588375 "Beilstein Registry Number" is_a: CHEBI:48670 relationship: is_enantiomer_of CHEBI:48648 [Term] id: CHEBI:17317 name: D-sorbose alt_id: CHEBI:4248 alt_id: CHEBI:21094 def: "A sorbose that has formula C6H12O6." [] synonym: "D-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sor" RELATED [JCBN:] synonym: "D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-Sorbose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00764 "KEGG COMPOUND" xref: KEGG COMPOUND:3615-56-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17266 is_a: CHEBI:27922 [Term] id: CHEBI:13022 name: keto-D-sorbose def: "A D-sorbose that has formula C6H12O6." [] synonym: "keto-D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "D-sorbose" RELATED [UniProt:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:3615-56-3 "CAS Registry Number" xref: ChemIDplus:3615-56-3 "CAS Registry Number" xref: Beilstein:1724559 "Beilstein Registry Number" is_a: CHEBI:17317 relationship: is_enantiomer_of CHEBI:13172 [Term] id: CHEBI:17266 name: L-sorbose alt_id: CHEBI:21395 def: "A sorbose that has formula C6H12O6." [] synonym: "L-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sor" RELATED [JCBN:] synonym: "L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIISA-N" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:17317 is_a: CHEBI:27922 [Term] id: CHEBI:13172 name: keto-L-sorbose def: "A L-sorbose that has formula C6H12O6." [] synonym: "keto-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3588863 "Beilstein Registry Number" xref: Beilstein:1724554 "Beilstein Registry Number" is_a: CHEBI:17266 relationship: is_enantiomer_of CHEBI:13022 [Term] id: CHEBI:63405 name: ketopentose derivative def: "A ketose derivative that is formally obtained from a ketopentose." [] synonym: "ketopentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63402 relationship: has_functional_parent CHEBI:24977 is_a: CHEBI:63409 [Term] id: CHEBI:33956 name: ribulose derivative def: "A ketopentose derivative that is formally obtained from ribulose." [] synonym: "ribulose derivatives" RELATED [ChEBI:] synonym: "ribuloses" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:28721 is_a: CHEBI:63405 [Term] id: CHEBI:26573 name: ribulose phosphate synonym: "ribulose phosphate" EXACT [ChEBI:] synonym: "ribulose phosphates" RELATED [ChEBI:] is_a: CHEBI:33956 [Term] id: CHEBI:16710 name: D-ribulose 1,5-bisphosphate alt_id: CHEBI:13017 alt_id: CHEBI:4242 alt_id: CHEBI:21087 def: "A ribulose phosphate that has formula C5H12O11P2." [] synonym: "D-erythro-pentulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-di-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-di-O-phosphono-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAHZABJORDUQGO-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01182 "KEGG COMPOUND" xref: KEGG COMPOUND:24218-00-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17173 relationship: is_conjugate_acid_of CHEBI:57870 is_a: CHEBI:26573 [Term] id: CHEBI:26571 name: ribulose 1-phosphate is_a: CHEBI:26573 relationship: has_functional_parent CHEBI:28721 [Term] id: CHEBI:37455 name: ribulose 5-phosphate alt_id: CHEBI:26572 alt_id: CHEBI:13040 is_a: CHEBI:26573 relationship: has_functional_parent CHEBI:28721 [Term] id: CHEBI:17363 name: D-ribulose 5-phosphate alt_id: CHEBI:4243 alt_id: CHEBI:21088 alt_id: CHEBI:13018 alt_id: CHEBI:40192 def: "A ribulose 5-phosphate that has formula C5H11O8P." [] synonym: "D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "5-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00199 "KEGG COMPOUND" xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17173 relationship: is_conjugate_acid_of CHEBI:58121 is_a: CHEBI:37455 [Term] id: CHEBI:17666 name: L-ribulose 5-phosphate alt_id: CHEBI:6296 alt_id: CHEBI:21383 alt_id: CHEBI:13164 def: "A ribulose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-L-erythro-pent-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-ribulose" RELATED [IUPAC:] synonym: "L-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01101 "KEGG COMPOUND" xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: Beilstein:6862306 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16880 relationship: is_conjugate_acid_of CHEBI:58226 is_a: CHEBI:37455 [Term] id: CHEBI:1970 name: 5'-phospho-D-ribulosylmethylideneamine is_a: CHEBI:26573 [Term] id: CHEBI:33957 name: xylulose derivative def: "A ketopentose derivative that is formally obtained from xyulose." [] synonym: "xyluloses" RELATED [ChEBI:] synonym: "xylulose derivatives" RELATED [ChEBI:] is_a: CHEBI:63405 relationship: has_functional_parent CHEBI:27353 [Term] id: CHEBI:63406 name: ketotetrose derivative def: "A ketose derivative that is formally obtained from a ketotetrose." [] synonym: "ketotetrose derivatives" RELATED [ChEBI:] is_a: CHEBI:63402 relationship: has_functional_parent CHEBI:24981 is_a: CHEBI:63411 [Term] id: CHEBI:63407 name: ketotriose derivative def: "A triose derivative that is formally obtained from ketotriose." [] synonym: "ketotriose derivatives" RELATED [ChEBI:] is_a: CHEBI:63402 relationship: has_functional_parent CHEBI:24982 is_a: CHEBI:63413 [Term] id: CHEBI:63408 name: octose derivative def: "A monosaccharide derivative that is formally obtained from an octose." [] synonym: "octose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:25656 [Term] id: CHEBI:63409 name: pentose derivative def: "A monosaccharide derivative that is formally obtained from a pentose." [] synonym: "pentose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:25901 [Term] id: CHEBI:63411 name: tetrose derivative def: "A monosaccharide derivative that is formally obtained from a tetrose." [] synonym: "tetrose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:26938 [Term] id: CHEBI:63413 name: triose derivative def: "A monosaccharide derivative that is formally obtained from a triose." [] synonym: "triose derivatives" RELATED [ChEBI:] is_a: CHEBI:63367 relationship: has_functional_parent CHEBI:27137 [Term] id: CHEBI:61751 name: 3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactose def: "A carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions." [] synonym: "3,4-Pyruvylated D-galactose" RELATED [ChemIDplus:] synonym: "3,4-Pydgal" RELATED [ChemIDplus:] synonym: "beta-D-galactose 3,4-pyruvate acetal" RELATED [ChEBI:] synonym: "3,4-Pyruvylated galactose" RELATED [ChemIDplus:] synonym: "3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O8" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLSAAUGREIROIS-BDIBXJNUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82556-10-3 "CAS Registry Number" xref: CiteXplore:6158553 "PubMed citation" relationship: has_functional_parent CHEBI:4139 is_a: CHEBI:63299 is_a: CHEBI:59779 [Term] id: CHEBI:59323 name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A carbohydrate derivative that is an octasaccharide derivative comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end." [] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H88N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N2O34/c1-11-24(59)32(67)41(45(73)74-11)85-51-42(33(68)25(60)14(4)79-51)86-46-21(53-18(8)56)38(28(63)16(6)75-46)82-49-37(72)40(29(64)17(7)77-49)84-50-44(35(70)27(62)13(3)78-50)88-52-43(34(69)26(61)15(5)80-52)87-47-22(54-19(9)57)39(30(65)20(10-55)81-47)83-48-36(71)31(66)23(58)12(2)76-48/h11-17,20-52,55,58-73H,10H2,1-9H3,(H,53,56)(H,54,57)/t11-,12-,13-,14-,15-,16-,17-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQBUFOBAJUADCX-MPSBIIHJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:63299 [Term] id: CHEBI:23639 name: deoxy sugar def: "Any sugar having a hydroxy group replaced with a hydrogen atom." [] synonym: "deoxysugars" RELATED [ChEBI:] synonym: "deoxysugar" RELATED [ChEBI:] synonym: "deoxy sugars" RELATED [ChEBI:] is_a: CHEBI:16646 [Term] id: CHEBI:23628 name: deoxyhexose def: "Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen." [] synonym: "deoxyhexose" EXACT [ChEBI:] synonym: "deoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23639 is_a: CHEBI:33917 [Term] id: CHEBI:23622 name: deoxygalactose synonym: "deoxygalactose" EXACT [ChEBI:] synonym: "deoxygalactoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:27411 name: 2-deoxy-D-galactose alt_id: CHEBI:19552 alt_id: CHEBI:1076 def: "A deoxygalactose that has formula C6H12O5." [] synonym: "2-deoxy-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRYALKFFQXWPIH-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C02781 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17118 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:23622 [Term] id: CHEBI:33984 name: fucose alt_id: CHEBI:24118 alt_id: CHEBI:5182 def: "Any deoxygalactose that is deoxygenated at the 6-position." [] synonym: "Fucose" EXACT [KEGG COMPOUND:] synonym: "Fuc" RELATED [JCBN:] synonym: "fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:12651883 "PubMed citation" xref: KEGG COMPOUND:C00382 "KEGG COMPOUND" xref: ChemIDplus:7724-73-4 "CAS Registry Number" is_a: CHEBI:18133 is_a: CHEBI:23622 [Term] id: CHEBI:48205 name: aldehydo-fucose synonym: "aldehydo-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: Beilstein:9918030 "Beilstein Registry Number" is_a: CHEBI:33984 [Term] id: CHEBI:48203 name: aldehydo-D-fucose def: "A D-fucose that has formula C6H12O5." [] synonym: "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723320 "Beilstein Registry Number" xref: ChemIDplus:3615-37-0 "CAS Registry Number" is_a: CHEBI:28847 relationship: is_enantiomer_of CHEBI:48204 is_a: CHEBI:48205 [Term] id: CHEBI:48204 name: aldehydo-L-fucose def: "A L-fucose that has formula C6H12O5." [] synonym: "aldehydo-L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-KCDKBNATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723321 "Beilstein Registry Number" is_a: CHEBI:18287 relationship: is_enantiomer_of CHEBI:48203 is_a: CHEBI:48205 [Term] id: CHEBI:48206 name: fucopyranose synonym: "6-deoxygalactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33984 [Term] id: CHEBI:2181 name: L-fucopyranose def: "The pyranose form of L-fucose." [] synonym: "L-Fucose" RELATED [KEGG COMPOUND:] synonym: "L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-galactose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01019 "KEGG COMPOUND" xref: Beilstein:1905878 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: Gmelin:863814 "Gmelin Registry Number" xref: CiteXplore:7688662 "PubMed citation" xref: ChEMBL:546806 "ChEMBL COMPOUND" xref: KEGG COMPOUND:2438-80-4 "CAS Registry Number" xref: Reaxys:1905878 "Reaxys Registry Number" is_a: CHEBI:18287 is_a: CHEBI:48206 [Term] id: CHEBI:42589 name: beta-L-fucose alt_id: CHEBI:40605 alt_id: CHEBI:42585 def: "A L-fucopyranose that has formula C6H12O5." [] synonym: "beta-L-Fuc" RELATED [JCBN:] synonym: "beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1998815 "Gmelin Registry Number" xref: Beilstein:1422662 "Beilstein Registry Number" xref: PDBeChem:AFL "PDBeChem" xref: PDBeChem:FUL "PDBeChem" is_a: CHEBI:2181 relationship: is_enantiomer_of CHEBI:27442 [Term] id: CHEBI:42548 name: alpha-L-fucopyranose def: "An L-fucopyranose having alpha-configuration at the anomeric centre." [] synonym: "6-deoxy-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-FUCOSE" RELATED [PDBeChem:] synonym: "alpha-L-Fuc" RELATED [JCBN:] synonym: "alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucp" RELATED [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6696-41-9 "CAS Registry Number" xref: PDBeChem:FUC "PDBeChem" xref: Reaxys:1422661 "Reaxys Registry Number" xref: Gmelin:1998814 "Gmelin Registry Number" xref: Beilstein:1422661 "Beilstein Registry Number" is_a: CHEBI:2181 relationship: is_enantiomer_of CHEBI:42564 [Term] id: CHEBI:2179 name: D-fucopyranose def: "The six-membered ring form of D-fucose." [] synonym: "D-Fucose" RELATED [KEGG COMPOUND:] synonym: "D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3615-37-0 "CAS Registry Number" xref: Beilstein:1905881 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: KEGG COMPOUND:C01018 "KEGG COMPOUND" xref: MetaCyc:D-FUCOSE "MetaCyc" xref: ChemIDplus:3615-37-0 "CAS Registry Number" xref: Gmelin:1972483 "Gmelin Registry Number" is_a: CHEBI:28847 is_a: CHEBI:48206 [Term] id: CHEBI:27442 name: beta-D-fucose alt_id: CHEBI:10376 alt_id: CHEBI:22769 alt_id: CHEBI:42380 def: "A D-fucopyranose that has formula C6H12O5." [] synonym: "beta-D-Fuc" RELATED [JCBN:] synonym: "beta-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fucose" EXACT [KEGG COMPOUND:] synonym: "BETA-D-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1617037 "Beilstein Registry Number" xref: KEGG COMPOUND:C02095 "KEGG COMPOUND" xref: PDBeChem:FCB "PDBeChem" relationship: is_enantiomer_of CHEBI:42589 is_a: CHEBI:2179 [Term] id: CHEBI:42564 name: alpha-D-fucose def: "A D-fucopyranose having alpha-configuration at its anomeric centre." [] synonym: "6-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Fuc" RELATED [JCBN:] synonym: "alpha-D-Fucp" RELATED [ChEBI:] synonym: "alpha-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1237252 "Beilstein Registry Number" xref: ChEMBL:694155 "ChEMBL COMPOUND" xref: DrugBank:DB03485 "DrugBank" xref: Reaxys:1237252 "Reaxys Registry Number" xref: PDBeChem:FCA "PDBeChem" xref: CiteXplore:8154046 "PubMed citation" xref: CiteXplore:6772711 "PubMed citation" is_a: CHEBI:2179 relationship: is_enantiomer_of CHEBI:42548 [Term] id: CHEBI:28847 name: D-fucose alt_id: CHEBI:20941 synonym: "D-Fuc" RELATED [JCBN:] synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33984 [Term] id: CHEBI:18287 name: L-fucose alt_id: CHEBI:21293 alt_id: CHEBI:13102 def: "Any form of fucose having L configuration." [] synonym: "(-)-L-fucose" RELATED [ChemIDplus:] synonym: "L-galactomethylose" RELATED [ChemIDplus:] synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-fucose" RELATED [ChemIDplus:] synonym: "L-Fuc" RELATED [JCBN:] synonym: "(-)-fucose" RELATED [ChemIDplus:] synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:20877283 "PubMed citation" xref: ChemIDplus:2438-80-4 "CAS Registry Number" is_a: CHEBI:33984 [Term] id: CHEBI:23623 name: deoxyglucose def: "A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen." [] synonym: "deoxyglucose" EXACT [ChEBI:] synonym: "deoxyglucoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:15866 name: 2-deoxy-D-glucose alt_id: CHEBI:57546 alt_id: CHEBI:1078 alt_id: CHEBI:11565 alt_id: CHEBI:11569 alt_id: CHEBI:19553 def: "A deoxy glucose having a hydroxy group replaced by a hydrogen at position 2; an antimetabolite of glucose with antiviral activity, which acts by inhibiting the glycosylation of glycoproteins and glycolipids. Used as an antiherpes agent." [] synonym: "2-deoxy-D-glucose" EXACT [UniProt:] synonym: "2-deoxy-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "Deoxyglucose" RELATED [ChemIDplus:] synonym: "D-2dGlc" RELATED [JCBN:] synonym: "2-Deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "2-Deoxy-D-arabino-hexose" RELATED [KEGG COMPOUND:] synonym: "D-arabino-2-Deoxyhexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRYALKFFQXWPIH-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:154-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00586 "KEGG COMPOUND" xref: KEGG COMPOUND:154-17-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:23623 [Term] id: CHEBI:33980 name: quinovose synonym: "6-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:23623 [Term] id: CHEBI:28140 name: D-quinovose alt_id: CHEBI:20713 alt_id: CHEBI:2180 def: "A quinovose that has formula C6H12O5." [] synonym: "D-Qui" RELATED [JCBN:] synonym: "6-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucomethylose" RELATED [KEGG COMPOUND:] synonym: "D-Chinovose" RELATED [KEGG COMPOUND:] synonym: "Isorhamnose" RELATED [KEGG COMPOUND:] synonym: "Isorhodeose" RELATED [KEGG COMPOUND:] synonym: "D-Quinovose" EXACT [KEGG COMPOUND:] synonym: "D-Epifucose" RELATED [KEGG COMPOUND:] synonym: "6-Deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C02522 "KEGG COMPOUND" is_a: CHEBI:33980 [Term] id: CHEBI:42606 name: alpha-D-quinovopyranose alt_id: CHEBI:42604 alt_id: CHEBI:10267 def: "A D-quinovose that has formula C6H12O5." [] synonym: "Quinovose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Quinovopyranose" EXACT [KEGG COMPOUND:] synonym: "6-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C08352 "KEGG COMPOUND" is_a: CHEBI:28140 [Term] id: CHEBI:60777 name: 3-deoxyglucosone def: "A deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position." [] synonym: "3-deoxy-D-erythro-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-erythro-hexosulose" RELATED [ChemIDplus:] synonym: "3-deoxy-2-ketoglucose" RELATED [ChEBI:] synonym: "3-Deoxy-D-glucosone" RELATED [ChemIDplus:] synonym: "3-deoxy-erythro-hexos-2-ulose" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hexulose" RELATED [ChEBI:] synonym: "3-deoxy-D-fructose" RELATED [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGCHLOWZNKRZSN-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4084-27-9 "CAS Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:8874829 "PubMed citation" xref: CiteXplore:11168980 "PubMed citation" xref: Reaxys:2325947 "Reaxys Registry Number" is_a: CHEBI:24965 is_a: CHEBI:23623 [Term] id: CHEBI:23703 name: dideoxyhexose synonym: "dideoxyhexose" EXACT [ChEBI:] synonym: "dideoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:27778 name: abequose alt_id: CHEBI:22141 alt_id: CHEBI:2362 def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "Abe" RELATED [JCBN:] synonym: "3,6-deoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3-deoxy-D-fucose" RELATED [ChEBI:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3,6-deoxy-D-galactose" RELATED [ChEBI:] synonym: "3,6-Deoxy-D-xylo-hexose" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-fucose" RELATED [KEGG COMPOUND:] synonym: "3,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [JCBN:] synonym: "Abequose" EXACT [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56816-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C06471 "KEGG COMPOUND" is_a: CHEBI:23703 [Term] id: CHEBI:59992 name: alpha-abequopyranose def: "The alpha-anomer of the pyranose form of abequose." [] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Abe" RELATED [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYPWIZMAJMNPMJ-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:84796 "PubMed citation" xref: Beilstein:1924412 "Beilstein Registry Number" is_a: CHEBI:27778 [Term] id: CHEBI:23360 name: colitose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "3,6-deoxy-L-galactose" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-ZLUOBGJFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4221-05-0 "CAS Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:32576 name: boivinose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "D-boivinose" RELATED [ChEBI:] synonym: "2,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Boivinose" EXACT [JCBN:] synonym: "2,6-dideoxy-D-gulose" RELATED [JCBN:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFRNGYBHLBCMB-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721557 "Beilstein Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:30981 name: digitoxose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "2,6-Dideoxy-D-altrose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Digitoxose" RELATED [ChemIDplus:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFRNGYBHLBCMB-NGJCXOISSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:527-52-6 "CAS Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:30944 name: ascarylose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "3,6-dideoxy-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-L-mannose" RELATED [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23703 [Term] id: CHEBI:63336 name: paratose def: "A dideoxyhexose that is allose in which the hydroxy groups at positions 3 and 6 have been replaced by hydrogens." [] is_a: CHEBI:23703 [Term] id: CHEBI:63335 name: D-paratose def: "A paratose that has D-configuration." [] synonym: "paratose" RELATED [ChEBI:] is_a: CHEBI:63336 [Term] id: CHEBI:32478 name: aldehydo-D-paratose def: "An aldehydo-paratose that has D-configuration." [] synonym: "3,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4S,5R)-2,4,5-trihydroxyhexanal" RELATED [ChEBI:] synonym: "D-ribo-3,6-dideoxy-hexose" RELATED [ChEBI:] synonym: "D-ribo-2,4,5-trihydroxyhexanal" RELATED [ChEBI:] synonym: "3,6-Dideoxy-D-ribo-hexose" RELATED [ChemIDplus:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1722256 "Reaxys Registry Number" xref: ChemIDplus:5658-13-9 "CAS Registry Number" xref: Beilstein:2323468 "Beilstein Registry Number" is_a: CHEBI:63335 is_a: CHEBI:63337 [Term] id: CHEBI:59993 name: alpha-D-paratopyranose def: "The alpha-anomer of the pyranose form of D-paratose." [] synonym: "3,6-dideoxy-alpha-D-ribo-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-paratopyranose" RELATED [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYPWIZMAJMNPMJ-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:84796 "PubMed citation" is_a: CHEBI:63335 [Term] id: CHEBI:63337 name: aldehydo-paratose def: "The open-chain form of paratose." [] synonym: "rel-(2R,4S,5R)-2,4,5-trihydroxyhexanal" RELATED [ChEBI:] synonym: "3,6-dideoxy-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:63336 [Term] id: CHEBI:33983 name: deoxymannose synonym: "deoxymannoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:26546 name: rhamnose synonym: "rhamnose" EXACT [UniProt:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33983 [Term] id: CHEBI:62345 name: L-rhamnose is_a: CHEBI:26546 [Term] id: CHEBI:16055 name: aldehydo-L-rhamnose alt_id: CHEBI:6292 alt_id: CHEBI:13160 alt_id: CHEBI:21378 alt_id: CHEBI:45427 def: "The L-enantiomer of rhamnose; occurs naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides." [] synonym: "L-Rha" RELATED [JCBN:] synonym: "L-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "L-Rhamnose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-BXKVDMCESA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: KEGG COMPOUND:C00507 "KEGG COMPOUND" xref: KEGG COMPOUND:3615-41-6 "CAS Registry Number" is_a: CHEBI:62345 [Term] id: CHEBI:62346 name: L-rhamnopyranose def: "An L-rhamnose in cyclic pyranose form." [] synonym: "L-rhamnose" RELATED [ChEBI:] synonym: "L-(+)-rhamnose" RELATED [ChEBI:] synonym: "L-Rha" RELATED [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00507 "KEGG COMPOUND" xref: Reaxys:1617036 "Reaxys Registry Number" is_a: CHEBI:62345 relationship: is_enantiomer_of CHEBI:63151 [Term] id: CHEBI:27907 name: alpha-L-rhamnopyranose alt_id: CHEBI:45196 alt_id: CHEBI:45460 alt_id: CHEBI:10293 alt_id: CHEBI:22425 def: "An L-rhamnopyranose having alpha-configuration at the anomeric centre." [] synonym: "6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnose" RELATED [ChEBI:] synonym: "alpha-L-Rha" RELATED [JCBN:] synonym: "alpha-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Rhamnose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-HGVZOGFYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1680354 "Reaxys Registry Number" xref: CiteXplore:7521740 "PubMed citation" xref: PDBeChem:RAM "PDBeChem" xref: KEGG COMPOUND:C02476 "KEGG COMPOUND" is_a: CHEBI:62346 [Term] id: CHEBI:27586 name: beta-L-rhamnopyranose alt_id: CHEBI:10424 alt_id: CHEBI:22819 def: "The beta-anomer of L-rhamnopyranose." [] synonym: "beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "beta-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "beta-L-Rhamnose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-YJRYQGEOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02338 "KEGG COMPOUND" is_a: CHEBI:62346 [Term] id: CHEBI:16935 name: L-rhamnofuranose alt_id: CHEBI:13157 alt_id: CHEBI:6289 def: "A L-rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-L-mannofuranose" RELATED [ChEBI:] synonym: "L-Rhamnofuranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2?,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFNUZVCFKQUDBJ-MIVSUZDFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02431 "KEGG COMPOUND" is_a: CHEBI:62345 [Term] id: CHEBI:63150 name: D-rhamnose def: "Any rhamnose having D-configuration." [] synonym: "D-rhamnoses" RELATED [ChEBI:] is_a: CHEBI:26546 [Term] id: CHEBI:28029 name: aldehydo-D-rhamnose alt_id: CHEBI:21073 alt_id: CHEBI:4229 def: "The open-chain aldehyde form of D-rhamnose." [] synonym: "6-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rha" RELATED [JCBN:] synonym: "D-Rhamnose" RELATED [KEGG COMPOUND:] synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:634-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01684 "KEGG COMPOUND" is_a: CHEBI:63150 [Term] id: CHEBI:63151 name: D-rhamnopyranose def: "The pyranose ring form of D-rhamnose." [] synonym: "6-deoxy-D-mannopyranose" RELATED [IUPAC:] synonym: "D-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3117541 "Reaxys Registry Number" xref: Reaxys:28161-49-1 "CAS Registry Number" xref: CiteXplore:15721346 "PubMed citation" is_a: CHEBI:63150 relationship: is_enantiomer_of CHEBI:62346 [Term] id: CHEBI:63152 name: alpha-D-rhamnose def: "A D-rhamnopyranose having alpha-configuration at its anomeric centre." [] synonym: "D-Rhamnose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Rha" RELATED [ChEBI:] synonym: "alpha-D-Rhap" RELATED [ChEBI:] synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:634-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01684 "KEGG COMPOUND" xref: CiteXplore:8154046 "PubMed citation" xref: Reaxys:1722743 "Reaxys Registry Number" is_a: CHEBI:63151 [Term] id: CHEBI:30943 name: tyvelose def: "A deoxymannose that has formula C6H12O4." [] synonym: "3,6-dideoxy-D-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyv" RELATED [JCBN:] synonym: "3,6-dideoxy-D-mannose" RELATED [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5658-12-8 "CAS Registry Number" is_a: CHEBI:33983 [Term] id: CHEBI:59988 name: alpha-tyvelopyranose def: "The alpha-anomer of the pyranose form of tyvelose." [] synonym: "alpha-Tyv" RELATED [ChEBI:] synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyvelose" RELATED [DrugBank:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYPWIZMAJMNPMJ-VANKVMQKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB04028 "DrugBank" xref: CiteXplore:84796 "PubMed citation" xref: Beilstein:6052308 "Beilstein Registry Number" is_a: CHEBI:30943 [Term] id: CHEBI:50143 name: deoxyallose synonym: "deoxyallose" EXACT [ChEBI:] synonym: "deoxyalloses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:50191 name: trideoxyhexose synonym: "trideoxyhexose" EXACT [ChEBI:] synonym: "trideoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:32485 name: L-rhodinose def: "A trideoxyhexose that has formula C6H12O3." [] synonym: "2,3,6-trideoxy-L-threo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-rhodinose" RELATED [ChEBI:] synonym: "2,3,6-tri-deoxy-L-threo-hexose" RELATED [ChEBI:] synonym: "rhodinose" RELATED [JCBN:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXIHHRIZGBRENI-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5726765 "Beilstein Registry Number" is_a: CHEBI:50191 [Term] id: CHEBI:30941 name: amicetose def: "A trideoxyhexose that has formula C6H12O3." [] synonym: "(4S,5R)-4,5-dihydroxyhexanal" RELATED [IUPAC:] synonym: "Amicetose" EXACT [ChemIDplus:] synonym: "2,3,6-Trideoxy-D-erythro-hexose" RELATED [ChemIDplus:] synonym: "2,3,6-trideoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H](O)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXIHHRIZGBRENI-RITPCOANSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5726766 "Reaxys Registry Number" is_a: CHEBI:50191 [Term] id: CHEBI:50463 name: deoxygulose synonym: "deoxygulose" EXACT [ChEBI:] synonym: "deoxyguloses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:50530 name: tetradeoxyhexose synonym: "tetradeoxyhexose" EXACT [ChEBI:] synonym: "tetradeoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:23635 name: deoxypentose synonym: "deoxypentose" EXACT [ChEBI:] synonym: "deoxypentoses" RELATED [ChEBI:] is_a: CHEBI:23639 [Term] id: CHEBI:28354 name: 1-deoxy-D-xylulose alt_id: CHEBI:621 alt_id: CHEBI:19038 def: "A deoxypentose that has formula C5H10O4." [] synonym: "1-deoxy-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGUZJYCAXLYZEE-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17140 is_a: CHEBI:23635 [Term] id: CHEBI:28816 name: 2-deoxy-D-ribose alt_id: CHEBI:19556 alt_id: CHEBI:4432 def: "A deoxypentose that has formula C5H10O4." [] synonym: "2-deoxy-D-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-dRib" RELATED [JCBN:] synonym: "2-Deoxy-D-ribose" EXACT [KEGG COMPOUND:] synonym: "Thyminose" RELATED [KEGG COMPOUND:] synonym: "Deoxyribose" RELATED [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [ChEBI:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASJSAQIRZKANQN-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01801 "KEGG COMPOUND" xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:23635 [Term] id: CHEBI:27806 name: 2-deoxy-alpha-D-ribopyranose alt_id: CHEBI:19563 alt_id: CHEBI:1086 def: "A 2-deoxy-D-ribose that has formula C5H10O4." [] synonym: "D-2-Deoxyribose" RELATED [ChemIDplus:] synonym: "Thyminose" RELATED [ChemIDplus:] synonym: "2-deoxy-alpha-D-erythro-pentopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-alpha-D-ribopyranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@H](O)[C@H](O)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVQAVWAHRUNNPG-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C08347 "KEGG COMPOUND" is_a: CHEBI:28816 [Term] id: CHEBI:27816 name: 2-deoxy-L-arabinose alt_id: CHEBI:1084 alt_id: CHEBI:19561 def: "A deoxypentose that has formula C5H10O4." [] synonym: "2-deoxy-L-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASJSAQIRZKANQN-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02783 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30849 is_a: CHEBI:23635 [Term] id: CHEBI:32519 name: streptose def: "A deoxypentose that has formula C6H10O5." [] synonym: "streptose" EXACT [JCBN:] synonym: "5-deoxy-3-C-formyl-L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHIUKCEPXGTRP-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1240299 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28480 is_a: CHEBI:23635 [Term] id: CHEBI:62012 name: 5-deoxy-D-ribose def: "A deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen." [] synonym: "(2R,3R,4R)-2,3,4-trihydroxyvaleraldehyde" RELATED [ChEBI:] synonym: "5-deoxy-D-ribose" EXACT [UniProt:] synonym: "5-deoxy-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-desoxy-D-ribose" RELATED [ChEBI:] synonym: "5'-deoxyribose" RELATED [SUBMITTER:] synonym: "D-ribo-2,3,4-trihydroxyvaleraldehyde" RELATED [ChEBI:] synonym: "(2R,3R,4R)-2,3,4-trihydroxypentanal" RELATED [IUPAC:] synonym: "5-deoxy-aldehydo-D-ribose" RELATED [ChEBI:] synonym: "C5H10O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDRISBUVHBMJEF-MROZADKFSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721971 "Reaxys Registry Number" xref: SUBMITTER:CPD0-2167 "MetaCyc" is_a: CHEBI:23635 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:24965 name: deoxyketohexose def: "Any ketohexose having at least one hydroxy group replaced by hydrogen." [] synonym: "ketodeoxyhexose" RELATED [ChEBI:] synonym: "deoxyketohexoses" RELATED [ChEBI:] synonym: "deoxyketohexose" EXACT [ChEBI:] synonym: "ketodeoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:24973 is_a: CHEBI:23639 [Term] id: CHEBI:17617 name: L-fuculose alt_id: CHEBI:6219 alt_id: CHEBI:13103 alt_id: CHEBI:21295 alt_id: CHEBI:58208 def: "A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen." [] synonym: "6-deoxy-L-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-lyxo-hex-2-ulose" RELATED [IUPAC:] synonym: "L-fuculose" EXACT [UniProt:] synonym: "L-Fuculose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZNPNKJXABGCRC-LFRDXLMFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01721 "KEGG COMPOUND" is_a: CHEBI:24965 [Term] id: CHEBI:17897 name: L-rhamnulose alt_id: CHEBI:13161 alt_id: CHEBI:58316 alt_id: CHEBI:6293 alt_id: CHEBI:21380 def: "A deoxyketohexose consisting of L-sorbose lacking the 6-hydroxy group." [] synonym: "6-deoxy-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-rhamnulose" EXACT [UniProt:] synonym: "6-deoxy-L-xylo-hex-2-ulose" RELATED [IUPAC:] synonym: "L-Rhamnulose" EXACT [KEGG COMPOUND:] synonym: "L-rhamnulose" EXACT [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00861 "KEGG COMPOUND" is_a: CHEBI:24965 [Term] id: CHEBI:43759 name: 6-deoxy-beta-L-fructofuranose is_a: CHEBI:24965 [Term] id: CHEBI:50071 name: ascopyrone P def: "A 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6." [] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "APP" RELATED [ChEBI:] synonym: "(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one" RELATED [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1CC(=O)C(O)=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16630602 "PubMed citation" xref: Reaxys:1681204 "Reaxys Registry Number" xref: CiteXplore:16302767 "PubMed citation" xref: Beilstein:1681204 "Beilstein Registry Number" is_a: CHEBI:24965 is_a: CHEBI:22557 relationship: is_conjugate_acid_of CHEBI:58807 [Term] id: CHEBI:30999 name: levoglucosenone def: "A deoxyketohexose that has formula C6H6O3." [] synonym: "(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one" RELATED [ChemIDplus:] synonym: "(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O3" RELATED FORMULA [ChemIDplus:] synonym: "O=C1C=C[C@H]2CO[C@@H]1O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HITOXZPZGPXYHY-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37112-31-5 "CAS Registry Number" xref: Patent:US5041566 "Patent" is_a: CHEBI:22557 is_a: CHEBI:24965 [Term] id: CHEBI:32577 name: isolevoglucosenone def: "A deoxyketohexose that has formula C6H6O3." [] synonym: "(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Isolevoglucosenone" EXACT [JCBN:] synonym: "C6H6O3" RELATED FORMULA [ChEBI:] synonym: "O=C1C=C[C@@H]2OC[C@H]1O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOGJKFAVXDKBI-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5329737 "Beilstein Registry Number" is_a: CHEBI:22557 is_a: CHEBI:24965 [Term] id: CHEBI:64173 name: deoxyheptose def: "Any C7 deoxy sugar having at least one hydroxy group replaced by hydrogen." [] synonym: "deoxyheptoses" RELATED [ChEBI:] is_a: CHEBI:23639 is_a: CHEBI:33905 [Term] id: CHEBI:64171 name: (6S)-6-C-methyl-D-mannopyranose def: "A deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen." [] synonym: "6-C-methyl-D-mannopyranose" RELATED [ChEBI:] synonym: "(6S)-6-C-methyl-D-mannose" RELATED [IUPAC:] synonym: "(5R)-5-[(1S)-1-hydroxyethyl]-D-lyxopyranose" RELATED [IUPAC:] synonym: "6-C-methyl-D-mannose" RELATED [ChEBI:] synonym: "7-deoxy-L-glycero-D-manno-heptose" RELATED [ChEBI:] synonym: "7-deoxy-L-glycero-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h2-12H,1H3/t2-,3-,4-,5-,6+,7?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZODEECXPHBZCU-OLLRPPRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20852065 "PubMed citation" xref: Reaxys:10256012 "Reaxys Registry Number" is_a: CHEBI:64173 relationship: has_functional_parent CHEBI:4208 [Term] id: CHEBI:35381 name: monosaccharide alt_id: CHEBI:25407 alt_id: CHEBI:6984 def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group." [] synonym: "Monosacharid" RELATED [ChEBI:] synonym: "monosacarido" RELATED [ChEBI:] synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Monosaccharid" RELATED [ChEBI:] synonym: "monosacaridos" RELATED [IUPAC:] synonym: "monosaccharide" EXACT [UniProt:] synonym: "Monosaccharide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06698 "KEGG COMPOUND" is_a: CHEBI:16646 [Term] id: CHEBI:15693 name: aldose alt_id: CHEBI:13755 alt_id: CHEBI:2561 alt_id: CHEBI:22305 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] synonym: "Aldose" EXACT [KEGG COMPOUND:] synonym: "aldoses" RELATED [ChEBI:] synonym: "C2H4O2(CH2O)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01370 "KEGG COMPOUND" is_a: CHEBI:35381 [Term] id: CHEBI:16362 name: D-aldose alt_id: CHEBI:4092 alt_id: CHEBI:12904 alt_id: CHEBI:20898 alt_id: CHEBI:12903 alt_id: CHEBI:12905 synonym: "D-aldoses" RELATED [ChEBI:] synonym: "D-Aldose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00737 "KEGG COMPOUND" is_a: CHEBI:15693 [Term] id: CHEBI:33914 name: aldotriose synonym: "aldotrioses" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:27137 [Term] id: CHEBI:5445 name: glyceraldehyde alt_id: CHEBI:24343 alt_id: CHEBI:387614 def: "An aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It Plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing." [] synonym: "Glyceraldehyd" RELATED [ChEBI:] synonym: "glyceric aldehyde" RELATED [ChemIDplus:] synonym: "DL-glyceraldehyde" RELATED [ChemIDplus:] synonym: "Glyzerinaldehyd" RELATED [ChEBI:] synonym: "Glycerose" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "Glycerinaldehyd" RELATED [ChEBI:] synonym: "(+-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "glycerinformal" RELATED [ChemIDplus:] synonym: "gliceraldehido" RELATED [ChEBI:] synonym: "Aldotriose" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "glycerose" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxypropionaldehyde" RELATED [ChemIDplus:] synonym: "glycerinaldehyde" RELATED [ChemIDplus:] synonym: "glyceraldehyde" EXACT [ChEBI:] synonym: "Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164389 "Gmelin Registry Number" xref: NIST Chemistry WebBook:367-47-5 "CAS Registry Number" xref: Reaxys:635844 "Reaxys Registry Number" xref: CiteXplore:21707087 "PubMed citation" xref: CiteXplore:9506998 "PubMed citation" xref: ChemIDplus:56-82-6 "CAS Registry Number" xref: CiteXplore:18256486 "PubMed citation" xref: Beilstein:635844 "Beilstein Registry Number" xref: HMDB:HMDB01051 "HMDB" xref: Wikipedia:Glyceraldehyde "Wikipedia" xref: CiteXplore:18791692 "PubMed citation" xref: MetaCyc:CPD0-1551 "MetaCyc" xref: KEGG COMPOUND:C02154 "KEGG COMPOUND" xref: ChEMBL:18087047 "PubMed citation" is_a: CHEBI:33914 [Term] id: CHEBI:27975 name: L-glyceraldehyde alt_id: CHEBI:6233 alt_id: CHEBI:21316 def: "A glyceraldehyde that has formula C3H6O3." [] synonym: "L-(-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydroxypropanal" RELATED [NIST Chemistry WebBook:] synonym: "L-2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "L-Glycerose" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "L-Aldotriose" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1720475 "Beilstein Registry Number" xref: NIST Chemistry WebBook:497-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C02426 "KEGG COMPOUND" xref: KEGG COMPOUND:497-09-6 "CAS Registry Number" xref: ChemIDplus:497-09-6 "CAS Registry Number" is_a: CHEBI:5445 relationship: is_enantiomer_of CHEBI:17378 [Term] id: CHEBI:17378 name: D-glyceraldehyde alt_id: CHEBI:4186 alt_id: CHEBI:21025 alt_id: CHEBI:39973 alt_id: CHEBI:12982 def: "A glyceraldehyde that has formula C3H6O3." [] synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "D-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "D-aldotriose" RELATED [ChEBI:] synonym: "D-2,3-dihydroxypropionaldehyde" RELATED [ChEBI:] synonym: "D-glycerose" RELATED [ChEBI:] synonym: "D-2,3-dihydroxypropanal" RELATED [ChEBI:] synonym: "GLYCERALDEHYDE" RELATED [PDBeChem:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:453-17-8 "CAS Registry Number" xref: Beilstein:1720474 "Beilstein Registry Number" xref: Beilstein:5726453 "Beilstein Registry Number" xref: KEGG COMPOUND:453-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00577 "KEGG COMPOUND" xref: KEGG COMPOUND:367-47-5 "CAS Registry Number" xref: ChemIDplus:453-17-8 "CAS Registry Number" xref: PDBeChem:3GR "PDBeChem" is_a: CHEBI:5445 relationship: is_enantiomer_of CHEBI:27975 [Term] id: CHEBI:33915 name: aldotetrose synonym: "aldotetrose" EXACT [ChEBI:] synonym: "aldotetroses" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:26938 [Term] id: CHEBI:23957 name: erythroses is_a: CHEBI:33915 [Term] id: CHEBI:33946 name: erythrose synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:23957 [Term] id: CHEBI:27904 name: D-erythrose alt_id: CHEBI:4113 alt_id: CHEBI:20926 def: "The D-enantiomer of erythrose." [] synonym: "D-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrose" EXACT [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:583-50-6 "CAS Registry Number" xref: Beilstein:5805561 "Beilstein Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:C01796 "KEGG COMPOUND" xref: KEGG COMPOUND:583-50-6 "CAS Registry Number" is_a: CHEBI:33946 [Term] id: CHEBI:21288 name: L-erythrose def: "An erythrose that has formula C4H8O4." [] synonym: "L-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Erythrose" RELATED [ChemIDplus:] synonym: "L-erythrose" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33946 [Term] id: CHEBI:26992 name: threoses is_a: CHEBI:33915 [Term] id: CHEBI:33947 name: threose def: "A threose where the keto group is at the 2-position with the hydroxy groups at the 3- and 4-positions having threo-stereochemistry." [] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:26992 [Term] id: CHEBI:28587 name: D-threose alt_id: CHEBI:4255 alt_id: CHEBI:21108 def: "The D-stereoisomer of threose." [] synonym: "D-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-Threose" RELATED [ChemIDplus:] synonym: "D-Threose" EXACT [KEGG COMPOUND:] synonym: "D-threo-Tetrose" RELATED [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1721696 "Reaxys Registry Number" xref: ChemIDplus:95-43-2 "CAS Registry Number" xref: CiteXplore:3242808 "PubMed citation" xref: KEGG COMPOUND:C06463 "KEGG COMPOUND" xref: KEGG COMPOUND:95-43-2 "CAS Registry Number" is_a: CHEBI:33947 [Term] id: CHEBI:21405 name: L-threose def: "The L-stereoisomer of threose; a major in vivo degradation product of ascorbate." [] synonym: "L-glycero-tetrulose" RELATED [ChEBI:] synonym: "L-(+)-Threose" RELATED [ChemIDplus:] synonym: "L-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Threose" EXACT [ChemIDplus:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: ChemIDplus:95-44-3 "CAS Registry Number" xref: Reaxys:1721699 "Reaxys Registry Number" xref: CiteXplore:7925706 "PubMed citation" xref: CiteXplore:7492603 "PubMed citation" is_a: CHEBI:33947 [Term] id: CHEBI:33916 name: aldopentose def: "A pentose with a (potential) aldehyde group at one end." [] synonym: "aldopentose" EXACT [ChEBI:] synonym: "aldopentoses" RELATED [ChEBI:] xref: CiteXplore:10723607 "PubMed citation" is_a: CHEBI:15693 is_a: CHEBI:25901 [Term] id: CHEBI:25097 name: lyxose alt_id: CHEBI:33945 synonym: "(+-)-Lyxose" RELATED [ChemIDplus:] synonym: "lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lyx" RELATED [JCBN:] synonym: "lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "dl-Lyxose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:65-42-9 "CAS Registry Number" is_a: CHEBI:33916 [Term] id: CHEBI:62318 name: D-lyxose def: "Any lyxose having D-configuration." [] synonym: "D-lyxoses" RELATED [ChEBI:] is_a: CHEBI:25097 [Term] id: CHEBI:16789 name: aldehydo-D-lyxose alt_id: CHEBI:12995 alt_id: CHEBI:4204 alt_id: CHEBI:21047 alt_id: CHEBI:57898 def: "A D-lyxose in open-chain aldehyde form." [] synonym: "D-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxose" RELATED [UniProt:] synonym: "D-lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lyx" RELATED [JCBN:] synonym: "D-Lyxose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1114-34-7 "CAS Registry Number" xref: KEGG COMPOUND:C00476 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28480 is_a: CHEBI:62318 [Term] id: CHEBI:28543 name: alpha-D-lyxose alt_id: CHEBI:22400 alt_id: CHEBI:10257 def: "An aldehydo-D-lyxose that has formula C5H10O5." [] synonym: "alpha-D-Lyx" RELATED [JCBN:] synonym: "alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Lyxose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-STGXQOJASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:741200 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02204 "KEGG COMPOUND" is_a: CHEBI:16789 [Term] id: CHEBI:62320 name: L-lyxose def: "Any lyxose having L-configuration." [] synonym: "L-lyxoses" RELATED [ChEBI:] is_a: CHEBI:25097 [Term] id: CHEBI:28480 name: aldehydo-L-lyxose alt_id: CHEBI:6269 alt_id: CHEBI:21357 def: "An L-lyxose in open-chain aldehyde form." [] synonym: "L-lyxose" RELATED [UniProt:] synonym: "L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lyx" RELATED [JCBN:] synonym: "L-Lyxose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-YUPRTTJUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01508 "KEGG COMPOUND" xref: KEGG COMPOUND:1949-78-6 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16789 is_a: CHEBI:62320 [Term] id: CHEBI:62321 name: L-lyxopyranose def: "An L-lyxose in cyclic pyranose form." [] synonym: "L-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lyxose" RELATED [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-AEQNFAKKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1177062 "PubMed citation" xref: CiteXplore:4339262 "PubMed citation" xref: CiteXplore:977547 "PubMed citation" xref: CiteXplore:16674055 "PubMed citation" xref: CiteXplore:1259941 "PubMed citation" xref: KEGG COMPOUND:C01508 "KEGG COMPOUND" xref: CiteXplore:13861292 "PubMed citation" xref: CiteXplore:8384447 "PubMed citation" xref: CiteXplore:17880933 "PubMed citation" xref: Reaxys:2324001 "Reaxys Registry Number" xref: CiteXplore:3829042 "PubMed citation" xref: CiteXplore:18495098 "PubMed citation" xref: CiteXplore:6091879 "PubMed citation" xref: CiteXplore:1650346 "PubMed citation" xref: CiteXplore:20809285 "PubMed citation" xref: CiteXplore:7961955 "PubMed citation" is_a: CHEBI:62320 [Term] id: CHEBI:18222 name: xylose alt_id: CHEBI:15332 alt_id: CHEBI:27348 alt_id: CHEBI:33944 alt_id: CHEBI:10085 alt_id: CHEBI:46500 def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." [] synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Xyl" RELATED [JCBN:] synonym: "xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "xylose" EXACT [UniProt:] synonym: "Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01394 "KEGG COMPOUND" is_a: CHEBI:33916 [Term] id: CHEBI:53455 name: D-xylopyranose def: "The pyranose form of D-xylose." [] synonym: "D-xylose" RELATED [UniProt:] synonym: "D-xylose" RELATED [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:613206 "ChEMBL COMPOUND" xref: CiteXplore:17979222 "PubMed citation" xref: Beilstein:1280757 "Beilstein Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: Wikipedia:Xylose "Wikipedia" is_a: CHEBI:18222 [Term] id: CHEBI:28518 name: alpha-D-xylose alt_id: CHEBI:46595 alt_id: CHEBI:22415 alt_id: CHEBI:10272 def: "A D-xylopyranose that has formula C5H10O5." [] synonym: "alpha-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-LECHCGJUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02205 "KEGG COMPOUND" is_a: CHEBI:53455 [Term] id: CHEBI:28161 name: beta-D-xylose alt_id: CHEBI:46538 alt_id: CHEBI:10412 alt_id: CHEBI:22814 def: "A D-xylopyranose that has formula C5H10O5." [] synonym: "beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02096 "KEGG COMPOUND" is_a: CHEBI:53455 [Term] id: CHEBI:46432 name: beta-D-xylofuranose is_a: CHEBI:28161 [Term] id: CHEBI:59275 name: L-xylopyranose def: "The pyranose form of L-xylose." [] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-CZBDKTQLSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:897953 "ChEMBL COMPOUND" is_a: CHEBI:18222 [Term] id: CHEBI:15936 name: aldehydo-D-xylose alt_id: CHEBI:4265 alt_id: CHEBI:57574 alt_id: CHEBI:21118 alt_id: CHEBI:13033 def: "A xylose that has formula C5H10O5." [] synonym: "D-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xyl" RELATED [JCBN:] synonym: "aldehydo-D-xylose" EXACT [UniProt:] synonym: "(D)-Xylose" RELATED [ChemIDplus:] synonym: "(+)-Xylose" RELATED [ChemIDplus:] synonym: "D-xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Wood sugar" RELATED [KEGG COMPOUND:] synonym: "D-Xylose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1562108 "Beilstein Registry Number" xref: Gmelin:486611 "Gmelin Registry Number" xref: KEGG COMPOUND:C00181 "KEGG COMPOUND" xref: KEGG COMPOUND:58-86-6 "CAS Registry Number" is_a: CHEBI:18222 [Term] id: CHEBI:17979 name: aldehydo-L-xylose alt_id: CHEBI:13189 alt_id: CHEBI:6325 alt_id: CHEBI:21424 alt_id: CHEBI:58338 def: "A xylose of ring-opened form having L-configuration." [] synonym: "L-xylo-pentose" RELATED [IUPAC:] synonym: "L-Xyl" RELATED [JCBN:] synonym: "L-xylose" RELATED [UniProt:] synonym: "L(+)-Xylose" RELATED [ChemIDplus:] synonym: "L-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-WISUUJSJSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:12596851 "PubMed citation" xref: Reaxys:1723080 "Reaxys Registry Number" xref: ChemIDplus:609-06-3 "CAS Registry Number" is_a: CHEBI:18222 [Term] id: CHEBI:26976 name: thioribose synonym: "thioriboses" RELATED [ChEBI:] is_a: CHEBI:33916 [Term] id: CHEBI:16895 name: S-methyl-5-thio-D-ribose alt_id: CHEBI:57941 alt_id: CHEBI:12148 alt_id: CHEBI:22007 alt_id: CHEBI:2101 def: "A thioribose that has formula C6H12O4S." [] synonym: "5-Deoxy-5-(methylthio)ribose" RELATED [ChemIDplus:] synonym: "5-S-methyl-5-thio-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylthioribose" RELATED [ChemIDplus:] synonym: "S-methyl-5-thio-D-ribose" EXACT [UniProt:] synonym: "S(5)-methyl-5-thio-D-ribose" RELATED [ChEBI:] synonym: "S-Methyl-5-thio-D-ribose" EXACT [KEGG COMPOUND:] synonym: "5-Methylthio-D-ribose" RELATED [KEGG COMPOUND:] synonym: "C6H12O4S" RELATED FORMULA [ChEBI:] synonym: "C6H12O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWASDPGAVYCNI-JKUQZMGJSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23656-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C03089 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:26976 [Term] id: CHEBI:45738 name: 5-S-methyl-5-thio-alpha-D-ribofuranose def: "An 5-S-methyl-5-thio-D-ribose that has the 1alpha-D-ribofuranose configuration." [] synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose" EXACT [PDBeChem:] synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4S" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVVOVIFTBSBBH-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:21337395 "Reaxys Registry Number" xref: KEGG COMPOUND:C03089 "KEGG COMPOUND" xref: MetaCyc:CPD-560 "MetaCyc" xref: PDBeChem:SR1 "PDBeChem" is_a: CHEBI:16895 [Term] id: CHEBI:18004 name: D-hamamelose alt_id: CHEBI:4192 alt_id: CHEBI:58347 alt_id: CHEBI:21034 alt_id: CHEBI:12988 def: "An aldopentose comprising D-ribose having a hydroxymethyl group at the 2-position." [] synonym: "2-C-(hydroxymethyl)-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Hydroxymethyl-D-ribose" RELATED [ChemIDplus:] synonym: "D-hamamelose" EXACT [UniProt:] synonym: "D-Hamamelose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGVNGXVNRCEBDS-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C01906 "KEGG COMPOUND" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:33916 [Term] id: CHEBI:28994 name: beta-D-hamamelose alt_id: CHEBI:22805 alt_id: CHEBI:10405 def: "A D-hamamelose that has formula C6H12O6." [] synonym: "2-C-(hydroxymethyl)-beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Hamamelopyranose" RELATED [KEGG COMPOUND:] synonym: "Hamamelose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPZIZDWZKIXVRZ-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724545 "Beilstein Registry Number" xref: KEGG COMPOUND:C08351 "KEGG COMPOUND" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" is_a: CHEBI:18004 [Term] id: CHEBI:33942 name: ribose alt_id: CHEBI:26564 def: "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, D- and L-ribose, of which only the former is found in nature." [] synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Rib" RELATED [JCBN:] synonym: "ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33916 [Term] id: CHEBI:16988 name: D-ribose alt_id: CHEBI:21078 alt_id: CHEBI:13011 def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde." [] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rib" RELATED [JCBN:] synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 relationship: is_enantiomer_of CHEBI:46997 [Term] id: CHEBI:47013 name: D-ribofuranose alt_id: CHEBI:46999 alt_id: CHEBI:4233 def: "A ribofuranose having D-configuration." [] synonym: "ribose" RELATED [ChemIDplus:] synonym: "D-ribose" RELATED [UniProt:] synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "D-Ribose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: ChemIDplus:50-69-1 "CAS Registry Number" xref: Reaxys:1904878 "Reaxys Registry Number" xref: ChEMBL:585822 "ChEMBL COMPOUND" xref: Patent:US2152662 "Patent" xref: Gmelin:364108 "Gmelin Registry Number" xref: Beilstein:1904878 "Beilstein Registry Number" xref: KEGG COMPOUND:C00121 "KEGG COMPOUND" xref: KEGG COMPOUND:50-69-1 "CAS Registry Number" is_a: CHEBI:46998 is_a: CHEBI:16988 [Term] id: CHEBI:45506 name: alpha-D-ribose alt_id: CHEBI:22410 alt_id: CHEBI:45501 def: "A D-ribofuranose that has formula C5H10O5." [] synonym: "alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Rib" RELATED [JCBN:] synonym: "RIBOSE" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3587846 "Beilstein Registry Number" xref: Gmelin:2027190 "Gmelin Registry Number" xref: ChEMBL:705113 "ChEMBL COMPOUND" xref: Beilstein:6052585 "Beilstein Registry Number" xref: Beilstein:1722195 "Beilstein Registry Number" xref: PDBeChem:RIB "PDBeChem" is_a: CHEBI:47013 relationship: is_enantiomer_of CHEBI:47004 [Term] id: CHEBI:47002 name: beta-D-ribose alt_id: CHEBI:47001 alt_id: CHEBI:41023 def: "A D-ribofuranose that has formula C5H10O5." [] synonym: "beta-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Rib" RELATED [JCBN:] synonym: "BETA-D-RIBOFURANOSYL" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4291150 "Beilstein Registry Number" xref: Gmelin:396976 "Gmelin Registry Number" xref: Beilstein:1722194 "Beilstein Registry Number" xref: PDBeChem:BDR "PDBeChem" relationship: is_enantiomer_of CHEBI:47005 is_a: CHEBI:47013 [Term] id: CHEBI:47006 name: D-ribopyranose def: "A D-ribose and the D-enantiomer of ribofuranose." [] synonym: "(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1560983 "Beilstein Registry Number" is_a: CHEBI:47007 is_a: CHEBI:16988 relationship: is_enantiomer_of CHEBI:47000 [Term] id: CHEBI:27476 name: beta-D-ribopyranose alt_id: CHEBI:10410 alt_id: CHEBI:22812 alt_id: CHEBI:45396 def: "A D-ribopyranose that has formula C5H10O5." [] synonym: "beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribose" RELATED [KEGG COMPOUND:] synonym: "beta-D-Ribopyranose" EXACT [KEGG COMPOUND:] synonym: "RIBOSE(PYRANOSE FORM)" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:741201 "ChEMBL COMPOUND" xref: Gmelin:746556 "Gmelin Registry Number" xref: KEGG COMPOUND:C08353 "KEGG COMPOUND" xref: Beilstein:1722186 "Beilstein Registry Number" xref: PDBeChem:RIP "PDBeChem" is_a: CHEBI:47006 relationship: is_enantiomer_of CHEBI:47012 [Term] id: CHEBI:47008 name: alpha-D-ribopyranose def: "A D-ribopyranose that has formula C5H10O5." [] synonym: "alpha-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722187 "Beilstein Registry Number" is_a: CHEBI:47006 relationship: is_enantiomer_of CHEBI:47011 [Term] id: CHEBI:47014 name: aldehydo-D-ribose def: "An aldehydo-ribose that has formula C5H10O5." [] synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde" RELATED [ChemIDplus:] synonym: "aldehydo-D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1723081 "Beilstein Registry Number" xref: ChemIDplus:50-69-1 "CAS Registry Number" xref: Gmelin:240736 "Gmelin Registry Number" is_a: CHEBI:16988 relationship: is_enantiomer_of CHEBI:47015 is_a: CHEBI:47024 [Term] id: CHEBI:46997 name: L-ribose def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in L-glyceraldehyde." [] synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rib" RELATED [JCBN:] synonym: "L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 relationship: is_enantiomer_of CHEBI:16988 [Term] id: CHEBI:47000 name: L-ribofuranose def: "An ribofuranose having L-configuration." [] synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-OWMBCFKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1904879 "Beilstein Registry Number" is_a: CHEBI:46998 is_a: CHEBI:46997 relationship: is_enantiomer_of CHEBI:47006 [Term] id: CHEBI:47004 name: alpha-L-ribose def: "A L-ribofuranose that has formula C5H10O5." [] synonym: "alpha-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rib" RELATED [JCBN:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8977514 "Beilstein Registry Number" is_a: CHEBI:47000 relationship: is_enantiomer_of CHEBI:45506 [Term] id: CHEBI:47005 name: beta-L-ribose def: "A L-ribofuranose that has formula C5H10O5." [] synonym: "beta-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Rib" RELATED [JCBN:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-FCAWWPLPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1904882 "Beilstein Registry Number" is_a: CHEBI:47000 relationship: is_enantiomer_of CHEBI:47002 [Term] id: CHEBI:47010 name: L-ribopyranose def: "A ribopyranose that has formula C5H10O5." [] synonym: "(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1COC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-OWMBCFKOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1904860 "Beilstein Registry Number" is_a: CHEBI:47007 is_a: CHEBI:46997 [Term] id: CHEBI:47011 name: alpha-L-ribopyranose def: "A L-ribopyranose that has formula C5H10O5." [] synonym: "alpha-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2039535 "Beilstein Registry Number" is_a: CHEBI:47010 relationship: is_enantiomer_of CHEBI:47008 [Term] id: CHEBI:47012 name: beta-L-ribopyranose def: "A L-ribopyranose that has formula C5H10O5." [] synonym: "beta-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-FCAWWPLPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1043747 "Gmelin Registry Number" xref: Beilstein:2039536 "Beilstein Registry Number" is_a: CHEBI:47010 relationship: is_enantiomer_of CHEBI:27476 [Term] id: CHEBI:47015 name: aldehydo-L-ribose def: "An aldehydo-ribose that has formula C5H10O5." [] synonym: "(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "aldehydo-L-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-MROZADKFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24259-59-4 "CAS Registry Number" xref: Gmelin:1925938 "Gmelin Registry Number" xref: Beilstein:1723084 "Beilstein Registry Number" is_a: CHEBI:46997 relationship: is_enantiomer_of CHEBI:47014 is_a: CHEBI:47024 [Term] id: CHEBI:46998 name: ribofuranose def: "A cyclic ribose having a 5-membered tetrahydrofuran ring; the predominant (C3'-endo) form of the two cyclic structures (the other is the \"C2'-endo\" form, having a 6-membered ring) adopted by ribose in aqueous solution." [] synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:47007 name: ribopyranose synonym: "ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:47024 name: aldehydo-ribose synonym: "aldehydo-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: Beilstein:9914873 "Beilstein Registry Number" is_a: CHEBI:33942 [Term] id: CHEBI:22599 name: arabinose alt_id: CHEBI:33943 synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ara" RELATED [JCBN:] synonym: "arabinose" EXACT [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:147-81-9 "CAS Registry Number" is_a: CHEBI:33916 [Term] id: CHEBI:17108 name: D-arabinose alt_id: CHEBI:4103 alt_id: CHEBI:20914 alt_id: CHEBI:12915 synonym: "D-Ara" RELATED [JCBN:] synonym: "D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00216 "KEGG COMPOUND" xref: KEGG COMPOUND:10323-20-3 "CAS Registry Number" is_a: CHEBI:22599 [Term] id: CHEBI:46983 name: aldehydo-D-arabinose def: "An aldehydo-arabinose that has formula C5H10O5." [] synonym: "aldehydo-D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "D-arabinose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-WDCZJNDASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723079 "Beilstein Registry Number" xref: ChemIDplus:10323-20-3 "CAS Registry Number" xref: Gmelin:1603913 "Gmelin Registry Number" xref: Beilstein:5244984 "Beilstein Registry Number" xref: NIST Chemistry WebBook:10323-20-3 "CAS Registry Number" is_a: CHEBI:46982 relationship: is_enantiomer_of CHEBI:6182 is_a: CHEBI:17108 [Term] id: CHEBI:46994 name: D-arabinopyranose def: "The pyranose form of D-arabinose." [] synonym: "D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-ZRMNMSDTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:788683 "ChEMBL COMPOUND" xref: Beilstein:2039533 "Beilstein Registry Number" xref: CiteXplore:19913595 "PubMed citation" is_a: CHEBI:17108 [Term] id: CHEBI:46995 name: alpha-D-arabinopyranose def: "A D-arabinopyranose that has formula C5H10O5." [] synonym: "alpha-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722184 "Beilstein Registry Number" xref: Gmelin:363950 "Gmelin Registry Number" is_a: CHEBI:46994 relationship: is_enantiomer_of CHEBI:46987 [Term] id: CHEBI:46996 name: beta-D-arabinopyranose def: "A D-arabinopyranose that has formula C5H10O5." [] synonym: "beta-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1722182 "Beilstein Registry Number" xref: Gmelin:1043744 "Gmelin Registry Number" is_a: CHEBI:46994 relationship: is_enantiomer_of CHEBI:40886 [Term] id: CHEBI:30849 name: L-arabinose alt_id: CHEBI:13076 def: "The L-enantiomer of arabinose." [] synonym: "L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ara" RELATED [JCBN:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:5328-37-0 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" is_a: CHEBI:22599 [Term] id: CHEBI:17535 name: L-arabinopyranose alt_id: CHEBI:21232 alt_id: CHEBI:6181 def: "The six-membered ring form of L-arabinose." [] synonym: "L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "L-Arabinopyranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: Beilstein:1680037 "Beilstein Registry Number" xref: Gmelin:82843 "Gmelin Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: ChEMBL:881302 "ChEMBL COMPOUND" xref: ChemIDplus:87-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C00259 "KEGG COMPOUND" is_a: CHEBI:30849 [Term] id: CHEBI:40886 name: beta-L-arabinopyranose def: "A L-arabinopyranose that has formula C5H10O5." [] synonym: "beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-ARABINOSE" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1732761 "Gmelin Registry Number" xref: PDBeChem:ARB "PDBeChem" xref: Beilstein:1722190 "Beilstein Registry Number" is_a: CHEBI:17535 relationship: is_enantiomer_of CHEBI:46996 [Term] id: CHEBI:46987 name: alpha-L-arabinopyranose alt_id: CHEBI:40820 alt_id: CHEBI:10420 def: "A L-arabinopyranose that has formula C5H10O5." [] synonym: "ALPHA-L-ARABINOSE" RELATED [PDBeChem:] synonym: "alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02604 "KEGG COMPOUND" xref: Gmelin:1006485 "Gmelin Registry Number" xref: ChEMBL:543311 "ChEMBL COMPOUND" xref: Beilstein:1722189 "Beilstein Registry Number" xref: Reaxys:1722189 "Reaxys Registry Number" xref: PDBeChem:ARA "PDBeChem" relationship: is_enantiomer_of CHEBI:46995 is_a: CHEBI:17535 [Term] id: CHEBI:6182 name: aldehydo-L-arabinose def: "The open-chain aldehyhde form of L-arabinose." [] synonym: "(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "aldehydo-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VAYJURFESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5244985 "Beilstein Registry Number" xref: KEGG COMPOUND:C11476 "KEGG COMPOUND" xref: KEGG COMPOUND:5328-37-0 "CAS Registry Number" xref: Beilstein:1723085 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" is_a: CHEBI:30849 is_a: CHEBI:46982 relationship: is_enantiomer_of CHEBI:46983 [Term] id: CHEBI:6178 name: L-arabinofuranose def: "The five-membered ring form of L-arabinose." [] synonym: "L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinofuranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06115 "KEGG COMPOUND" xref: Beilstein:1904880 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" is_a: CHEBI:30849 [Term] id: CHEBI:28272 name: beta-L-arabinofuranose alt_id: CHEBI:22816 def: "A L-arabinofuranose that has formula C5H10O5." [] synonym: "beta-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5242094 "Beilstein Registry Number" is_a: CHEBI:6178 [Term] id: CHEBI:28772 name: alpha-L-arabinofuranose alt_id: CHEBI:10288 alt_id: CHEBI:40628 alt_id: CHEBI:22419 def: "A L-arabinofuranose that has formula C5H10O5." [] synonym: "alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "ALPHA-L-ARABINOFURANOSE" EXACT [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AHR "PDBeChem" xref: Beilstein:1904883 "Beilstein Registry Number" is_a: CHEBI:6178 [Term] id: CHEBI:46982 name: aldehydo-arabinose synonym: "aldehydo-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: Beilstein:8911327 "Beilstein Registry Number" is_a: CHEBI:22599 [Term] id: CHEBI:33917 name: aldohexose alt_id: CHEBI:2558 def: "A hexose with a (potential) aldehyde group at one end." [] synonym: "aldohexoses" RELATED [ChEBI:] synonym: "aldohexose" EXACT [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:18133 [Term] id: CHEBI:17234 name: glucose alt_id: CHEBI:14313 alt_id: CHEBI:33929 alt_id: CHEBI:24277 alt_id: CHEBI:5418 synonym: "Glukose" RELATED [ChEBI:] synonym: "glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glc" RELATED [JCBN:] synonym: "glucose" EXACT [UniProt:] synonym: "Glucose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00293 "KEGG COMPOUND" xref: KEGG COMPOUND:50-99-7 "CAS Registry Number" is_a: CHEBI:33917 [Term] id: CHEBI:37624 name: L-glucose synonym: "L(-)-glucose" RELATED [ChemIDplus:] synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:921-60-8 "CAS Registry Number" xref: ChemIDplus:1724626 "Beilstein Registry Number" is_a: CHEBI:17234 [Term] id: CHEBI:37626 name: aldehydo-L-glucose def: "A L-glucose that has formula C6H12O6." [] synonym: "aldehydo-L-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-VANKVMQKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:921-60-8 "CAS Registry Number" xref: ChemIDplus:1724626 "Beilstein Registry Number" is_a: CHEBI:37624 relationship: is_enantiomer_of CHEBI:42758 is_a: CHEBI:37663 [Term] id: CHEBI:37627 name: L-glucopyranose def: "A L-glucose that has formula C6H12O6." [] synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-ZZWDRFIYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206321 "Beilstein Registry Number" xref: ChEMBL:1313606 "ChEMBL COMPOUND" is_a: CHEBI:37624 is_a: CHEBI:37661 [Term] id: CHEBI:37630 name: alpha-L-glucose def: "A L-glucopyranose that has formula C6H12O6." [] synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-MDMQIMBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907372 "Beilstein Registry Number" is_a: CHEBI:37627 relationship: is_enantiomer_of CHEBI:17925 [Term] id: CHEBI:37631 name: beta-L-glucose def: "A L-glucopyranose that has formula C6H12O6." [] synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QYESYBIKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907373 "Beilstein Registry Number" is_a: CHEBI:37627 relationship: is_enantiomer_of CHEBI:15903 [Term] id: CHEBI:37661 name: glucopyranose synonym: "glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:17234 [Term] id: CHEBI:4167 name: D-glucopyranose def: "A glucopyranose having D-configuration." [] synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucose" RELATED [ChEBI:] synonym: "Dextrose" RELATED [KEGG COMPOUND:] synonym: "D-Glcp" RELATED [ChEBI:] synonym: "D-Glc" RELATED [ChEBI:] synonym: "Grape sugar" RELATED [KEGG COMPOUND:] synonym: "D-Glucose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00031 "KEGG COMPOUND" xref: CiteXplore:17928662 "PubMed citation" xref: CiteXplore:9506998 "PubMed citation" xref: Reaxys:1281604 "Reaxys Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: CiteXplore:9140037 "PubMed citation" xref: CiteXplore:9501190 "PubMed citation" xref: CiteXplore:15987845 "PubMed citation" xref: Gmelin:83256 "Gmelin Registry Number" xref: CiteXplore:7524207 "PubMed citation" xref: CiteXplore:9545565 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: ChemIDplus:2280-44-6 "CAS Registry Number" xref: Beilstein:1281604 "Beilstein Registry Number" xref: Wikipedia:Glucose "Wikipedia" xref: CiteXplore:16901854 "PubMed citation" xref: ChEMBL:788684 "ChEMBL COMPOUND" is_a: CHEBI:17634 is_a: CHEBI:37661 [Term] id: CHEBI:15903 name: beta-D-glucose alt_id: CHEBI:10397 alt_id: CHEBI:12373 alt_id: CHEBI:41140 alt_id: CHEBI:22795 def: "A D-glucopyranose that has formula C6H12O6." [] synonym: "Glucoside" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:492-61-5 "CAS Registry Number" xref: Gmelin:648637 "Gmelin Registry Number" xref: ChEMBL:1137865 "ChEMBL COMPOUND" xref: Beilstein:1281607 "Beilstein Registry Number" xref: KEGG COMPOUND:C00221 "KEGG COMPOUND" xref: PDBeChem:BGC "PDBeChem" xref: ChemIDplus:492-61-5 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:37631 is_a: CHEBI:4167 [Term] id: CHEBI:17925 name: alpha-D-glucose alt_id: CHEBI:12318 alt_id: CHEBI:22386 alt_id: CHEBI:42802 alt_id: CHEBI:10242 alt_id: CHEBI:40557 def: "A D-glucopyranose that has formula C6H12O6." [] synonym: "alpha-dextrose" RELATED [ChemIDplus:] synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE" EXACT [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730158 "Beilstein Registry Number" xref: Gmelin:329225 "Gmelin Registry Number" xref: Beilstein:1281608 "Beilstein Registry Number" xref: ChEMBL:320178 "ChEMBL COMPOUND" xref: ChemIDplus:492-62-6 "CAS Registry Number" xref: NIST Chemistry WebBook:492-62-6 "CAS Registry Number" xref: PDBeChem:GLC "PDBeChem" xref: KEGG COMPOUND:C00267 "KEGG COMPOUND" xref: PDBeChem:AGC "PDBeChem" relationship: is_enantiomer_of CHEBI:37630 is_a: CHEBI:4167 [Term] id: CHEBI:37663 name: aldehydo-glucose synonym: "rel-(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:17234 [Term] id: CHEBI:42758 name: aldehydo-D-glucose alt_id: CHEBI:37625 alt_id: CHEBI:42756 def: "A D-glucose that has formula C6H12O6." [] synonym: "aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "D-GLUCOSE IN LINEAR FORM" RELATED [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724615 "Beilstein Registry Number" xref: Gmelin:306224 "Gmelin Registry Number" xref: PDBeChem:GLO "PDBeChem" is_a: CHEBI:17634 relationship: is_enantiomer_of CHEBI:37626 is_a: CHEBI:37663 [Term] id: CHEBI:17634 name: D-glucose alt_id: CHEBI:20999 alt_id: CHEBI:12965 synonym: "grape sugar" RELATED [ChemIDplus:] synonym: "D(+)-glucose" RELATED [ChemIDplus:] synonym: "Traubenzucker" RELATED [ChemIDplus:] synonym: "dextrose" RELATED [NIST Chemistry WebBook:] synonym: "D-(+)-glucose" RELATED [NIST Chemistry WebBook:] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:50-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-99-7 "CAS Registry Number" is_a: CHEBI:17608 is_a: CHEBI:17234 [Term] id: CHEBI:27550 name: 3,6-anhydro-D-glucose alt_id: CHEBI:1412 alt_id: CHEBI:19913 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "3,6-Anhydro-D-glucose" EXACT [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZYRMLAWNVOIEX-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7625-23-2 "CAS Registry Number" xref: Beilstein:82265 "Beilstein Registry Number" xref: KEGG COMPOUND:C06478 "KEGG COMPOUND" xref: KEGG COMPOUND:7625-23-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:22557 [Term] id: CHEBI:28260 name: galactose alt_id: CHEBI:5256 alt_id: CHEBI:24162 alt_id: CHEBI:33933 synonym: "Galaktose" RELATED [ChEBI:] synonym: "galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal" RELATED [JCBN:] synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: NIST Chemistry WebBook:26566-61-0 "CAS Registry Number" xref: KEGG COMPOUND:C01582 "KEGG COMPOUND" xref: ChemIDplus:26566-61-0 "CAS Registry Number" is_a: CHEBI:33917 [Term] id: CHEBI:37618 name: L-galactose synonym: "L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gal" RELATED [JCBN:] synonym: "L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:37617 name: aldehydo-L-galactose def: "A L-galactose that has formula C6H12O6." [] synonym: "aldehydo-L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724622 "Beilstein Registry Number" is_a: CHEBI:37618 relationship: is_enantiomer_of CHEBI:17118 is_a: CHEBI:37662 [Term] id: CHEBI:37619 name: L-galactopyranose def: "A L-galactose that has formula C6H12O6." [] synonym: "L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1420663 "Gmelin Registry Number" xref: Beilstein:1423216 "Beilstein Registry Number" is_a: CHEBI:37618 is_a: CHEBI:37621 [Term] id: CHEBI:42905 name: alpha-L-galactose alt_id: CHEBI:6222 alt_id: CHEBI:42904 def: "A L-galactopyranose that has formula C6H12O6." [] synonym: "L-Galactose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723631 "Beilstein Registry Number" xref: KEGG COMPOUND:C01825 "KEGG COMPOUND" xref: KEGG COMPOUND:15572-79-9 "CAS Registry Number" xref: PDBeChem:GXL "PDBeChem" is_a: CHEBI:37619 relationship: is_enantiomer_of CHEBI:28061 [Term] id: CHEBI:37620 name: beta-L-galactose def: "A L-galactopyranose that has formula C6H12O6." [] synonym: "beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907370 "Beilstein Registry Number" is_a: CHEBI:37619 relationship: is_enantiomer_of CHEBI:27667 [Term] id: CHEBI:37621 name: galactopyranose synonym: "galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:4139 name: D-galactopyranose def: "A galactopyranose having D-configuration." [] synonym: "D-Galactose" RELATED [KEGG COMPOUND:] synonym: "D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19913595 "PubMed citation" xref: KEGG COMPOUND:C00124 "KEGG COMPOUND" xref: ChemIDplus:10257-28-0 "CAS Registry Number" xref: Gmelin:83257 "Gmelin Registry Number" xref: ChEMBL:425778 "ChEMBL COMPOUND" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: CiteXplore:1378088 "PubMed citation" xref: Beilstein:1281605 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" is_a: CHEBI:12936 is_a: CHEBI:37621 [Term] id: CHEBI:27667 name: beta-D-galactose alt_id: CHEBI:22774 alt_id: CHEBI:42889 alt_id: CHEBI:42776 alt_id: CHEBI:10383 def: "A D-galactopyranose having beta-configuration at the anomeric centre." [] synonym: "Gal-beta" RELATED [ChEBI:] synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-GALACTOSE" EXACT [PDBeChem:] synonym: "beta-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:648639 "Gmelin Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: Beilstein:1680744 "Beilstein Registry Number" xref: Reaxys:1680744 "Reaxys Registry Number" xref: ChEMBL:177095 "ChEMBL COMPOUND" xref: PDBeChem:GLB "PDBeChem" xref: KEGG COMPOUND:C00962 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:37620 is_a: CHEBI:4139 [Term] id: CHEBI:28061 name: alpha-D-galactose alt_id: CHEBI:10231 alt_id: CHEBI:42741 alt_id: CHEBI:22373 def: "A D-galactopyranose having alpha-configuration at the anomeric centre." [] synonym: "Gal-alpha" RELATED [ChEBI:] synonym: "alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "ALPHA D-GALACTOSE" RELATED [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1281609 "Reaxys Registry Number" xref: CiteXplore:17991151 "PubMed citation" xref: Beilstein:1281609 "Beilstein Registry Number" xref: CiteXplore:8154046 "PubMed citation" xref: NIST Chemistry WebBook:3646-73-9 "CAS Registry Number" xref: CiteXplore:7521740 "PubMed citation" xref: Gmelin:648638 "Gmelin Registry Number" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00984 "KEGG COMPOUND" xref: PDBeChem:GLA "PDBeChem" xref: ChemIDplus:3646-73-9 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:42905 is_a: CHEBI:4139 [Term] id: CHEBI:37662 name: aldehydo-galactose synonym: "rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:17118 name: aldehydo-D-galactose alt_id: CHEBI:20956 def: "An aldehydo-galactose that has formula C6H12O6." [] synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KCDKBNATSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724619 "Beilstein Registry Number" is_a: CHEBI:12936 relationship: is_enantiomer_of CHEBI:37617 is_a: CHEBI:37662 [Term] id: CHEBI:12936 name: D-galactose synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gal" RELATED [JCBN:] synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 is_a: CHEBI:17608 [Term] id: CHEBI:27861 name: 3,6-anhydro-D-galactose alt_id: CHEBI:1413 alt_id: CHEBI:19914 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "3,6-Anhydro-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZYRMLAWNVOIEX-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82267 "Beilstein Registry Number" xref: KEGG COMPOUND:14122-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C06474 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:22557 [Term] id: CHEBI:59497 name: beta-D-galactofuranose def: "The furanose form of beta-D-galactose." [] synonym: "beta-D-galactofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-DGPNFKTASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723612 "Beilstein Registry Number" is_a: CHEBI:12936 [Term] id: CHEBI:17608 name: D-aldohexose alt_id: CHEBI:12990 alt_id: CHEBI:21038 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] synonym: "D-aldohexoses" RELATED [ChEBI:] synonym: "D-aldohexose" EXACT [UniProt:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 is_a: CHEBI:4194 [Term] id: CHEBI:17393 name: D-allose alt_id: CHEBI:12906 alt_id: CHEBI:20900 synonym: "D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-All" RELATED [JCBN:] synonym: "D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 is_a: CHEBI:17608 [Term] id: CHEBI:4093 name: D-allopyranose def: "A D-allose that has formula C6H12O6." [] synonym: "D-Allose" RELATED [KEGG COMPOUND:] synonym: "D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2595-97-3 "CAS Registry Number" xref: ChEMBL:788585 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C01487 "KEGG COMPOUND" xref: Beilstein:1907363 "Beilstein Registry Number" xref: Gmelin:972272 "Gmelin Registry Number" is_a: CHEBI:17393 is_a: CHEBI:37742 [Term] id: CHEBI:40656 name: beta-D-allose alt_id: CHEBI:37685 alt_id: CHEBI:40649 def: "A D-allopyranose that has formula C6H12O6." [] synonym: "beta-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ALLOPYRANOSE" RELATED [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QZABAPFNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1617535 "Beilstein Registry Number" xref: PDBeChem:ALL "PDBeChem" is_a: CHEBI:4093 relationship: is_enantiomer_of CHEBI:37740 [Term] id: CHEBI:37686 name: alpha-D-allose def: "A D-allopyranose that has formula C6H12O6." [] synonym: "alpha-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1281611 "Beilstein Registry Number" is_a: CHEBI:4093 relationship: is_enantiomer_of CHEBI:37744 [Term] id: CHEBI:40822 name: aldehydo-D-allose alt_id: CHEBI:40819 alt_id: CHEBI:37689 def: "A D-allose that has formula C6H12O6." [] synonym: "D-ALLOSE" RELATED [PDBeChem:] synonym: "aldehydo-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose" RELATED [ChemIDplus:] synonym: "(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AOS "PDBeChem" xref: Beilstein:6054455 "Beilstein Registry Number" xref: Beilstein:1724623 "Beilstein Registry Number" xref: ChemIDplus:2595-97-3 "CAS Registry Number" is_a: CHEBI:17393 relationship: is_enantiomer_of CHEBI:37746 is_a: CHEBI:37748 [Term] id: CHEBI:28385 name: D-altrose alt_id: CHEBI:20905 alt_id: CHEBI:4096 def: "An altrose that has formula C6H12O6." [] synonym: "D-altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Alt" RELATED [JCBN:] synonym: "D-altro-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-Altrose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1990-29-0 "CAS Registry Number" xref: KEGG COMPOUND:C06464 "KEGG COMPOUND" is_a: CHEBI:37708 is_a: CHEBI:17608 [Term] id: CHEBI:27611 name: D-gulose alt_id: CHEBI:21033 synonym: "D-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gul" RELATED [JCBN:] synonym: "D-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:4205-23-6 "CAS Registry Number" xref: ChemIDplus:4205-23-6 "CAS Registry Number" is_a: CHEBI:37691 is_a: CHEBI:17608 [Term] id: CHEBI:37695 name: aldehydo-D-gulose def: "A D-gulose that has formula C6H12O6." [] synonym: "aldehydo-D-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724627 "Beilstein Registry Number" is_a: CHEBI:27611 relationship: is_enantiomer_of CHEBI:37701 is_a: CHEBI:37703 [Term] id: CHEBI:4191 name: D-gulopyranose def: "A D-gulose that has formula C6H12O6." [] synonym: "D-gulo-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4205-23-6 "CAS Registry Number" xref: Beilstein:1907365 "Beilstein Registry Number" xref: KEGG COMPOUND:C06465 "KEGG COMPOUND" xref: Gmelin:1043099 "Gmelin Registry Number" is_a: CHEBI:17608 is_a: CHEBI:27611 is_a: CHEBI:37707 [Term] id: CHEBI:37692 name: alpha-D-gulose def: "A D-gulopyranose that has formula C6H12O6." [] synonym: "alpha-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1281612 "Beilstein Registry Number" is_a: CHEBI:4191 relationship: is_enantiomer_of CHEBI:43104 [Term] id: CHEBI:37693 name: beta-D-gulose def: "A D-gulopyranose that has formula C6H12O6." [] synonym: "beta-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-AIECOIEWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723636 "Beilstein Registry Number" is_a: CHEBI:4191 relationship: is_enantiomer_of CHEBI:37706 [Term] id: CHEBI:28014 name: D-idose alt_id: CHEBI:21043 alt_id: CHEBI:4199 def: "An idose that has formula C6H12O6." [] synonym: "D-ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ido" RELATED [JCBN:] synonym: "D-idose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ido-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-Idose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06466 "KEGG COMPOUND" xref: KEGG COMPOUND:5978-95-0 "CAS Registry Number" is_a: CHEBI:37709 is_a: CHEBI:17608 [Term] id: CHEBI:16024 name: D-mannose alt_id: CHEBI:12999 alt_id: CHEBI:21057 synonym: "D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 is_a: CHEBI:17608 [Term] id: CHEBI:4208 name: D-mannopyranose def: "The six-membered ring form of D-mannose." [] synonym: "D-Mannose" RELATED [KEGG COMPOUND:] synonym: "Seminose" RELATED [KEGG COMPOUND:] synonym: "Carubinose" RELATED [KEGG COMPOUND:] synonym: "D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:83255 "Gmelin Registry Number" xref: ChemIDplus:530-26-7 "CAS Registry Number" xref: CiteXplore:19913595 "PubMed citation" xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number" xref: KEGG COMPOUND:31103-86-3 "CAS Registry Number" xref: Beilstein:1423215 "Beilstein Registry Number" xref: CiteXplore:7504304 "PubMed citation" xref: CiteXplore:7540499 "PubMed citation" xref: KEGG COMPOUND:C00159 "KEGG COMPOUND" xref: CiteXplore:17336832 "PubMed citation" xref: ChEMBL:546805 "ChEMBL COMPOUND" is_a: CHEBI:17608 is_a: CHEBI:16024 is_a: CHEBI:37683 [Term] id: CHEBI:28563 name: beta-D-mannose alt_id: CHEBI:22807 alt_id: CHEBI:41167 alt_id: CHEBI:10406 def: "A D-mannopyranose that has formula C6H12O6." [] synonym: "beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-MANNOSE" EXACT [PDBeChem:] synonym: "beta-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680742 "Beilstein Registry Number" xref: ChemIDplus:7322-31-8 "CAS Registry Number" xref: Gmelin:648640 "Gmelin Registry Number" xref: PDBeChem:BMA "PDBeChem" xref: KEGG COMPOUND:C02209 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:37679 is_a: CHEBI:4208 [Term] id: CHEBI:28729 name: alpha-D-mannose alt_id: CHEBI:43805 alt_id: CHEBI:10260 alt_id: CHEBI:22403 def: "The alpha-anomer of D-mannopyranose" [] synonym: "alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man" RELATED [JCBN:] synonym: "ALPHA-D-MANNOSE" EXACT [PDBeChem:] synonym: "alpha-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1OP5 "PDB" xref: Gmelin:185283 "Gmelin Registry Number" xref: PDB:1OP3 "PDB" xref: Beilstein:1281606 "Beilstein Registry Number" xref: PDBeChem:MAN "PDBeChem" xref: KEGG COMPOUND:C00936 "KEGG COMPOUND" xref: ChemIDplus:7296-15-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:37680 relationship: has_role CHEBI:53000 is_a: CHEBI:4208 [Term] id: CHEBI:37675 name: aldehydo-D-mannose def: "A D-mannose that has formula C6H12O6." [] synonym: "aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:328813 "Gmelin Registry Number" xref: Beilstein:1564373 "Beilstein Registry Number" is_a: CHEBI:16024 relationship: is_enantiomer_of CHEBI:37681 is_a: CHEBI:37682 [Term] id: CHEBI:28458 name: D-talose alt_id: CHEBI:4253 alt_id: CHEBI:21102 def: "A talose that has formula C6H12O6." [] synonym: "D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talo-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-Talose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2595-98-4 "CAS Registry Number" xref: KEGG COMPOUND:C06467 "KEGG COMPOUND" is_a: CHEBI:37710 is_a: CHEBI:17608 [Term] id: CHEBI:37684 name: mannose alt_id: CHEBI:33930 alt_id: CHEBI:14575 synonym: "mannose" EXACT [UniProt:] synonym: "Man" RELATED [JCBN:] synonym: "manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37676 name: L-mannose synonym: "L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37677 name: L-mannopyranose def: "A L-mannose that has formula C6H12O6." [] synonym: "L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-JFNONXLTSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:976954 "ChEMBL COMPOUND" xref: Beilstein:3081603 "Beilstein Registry Number" is_a: CHEBI:37676 is_a: CHEBI:37683 [Term] id: CHEBI:37679 name: beta-L-mannose def: "A L-mannopyranose that has formula C6H12O6." [] synonym: "beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-YJRYQGEOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723635 "Beilstein Registry Number" is_a: CHEBI:37677 relationship: is_enantiomer_of CHEBI:28563 [Term] id: CHEBI:37680 name: alpha-L-mannose def: "A L-mannopyranose that has formula C6H12O6." [] synonym: "alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-HGVZOGFYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042284 "Beilstein Registry Number" is_a: CHEBI:37677 relationship: is_enantiomer_of CHEBI:28729 [Term] id: CHEBI:37681 name: aldehydo-L-mannose def: "A L-mannose that has formula C6H12O6." [] synonym: "aldehydo-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "L-mannose" RELATED [ChemIDplus:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-BXKVDMCESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10030-80-5 "CAS Registry Number" xref: Beilstein:1724628 "Beilstein Registry Number" is_a: CHEBI:37676 relationship: is_enantiomer_of CHEBI:37675 is_a: CHEBI:37682 [Term] id: CHEBI:37682 name: aldehydo-mannose synonym: "aldehydo-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37683 name: mannopyranose synonym: "mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37690 name: allose alt_id: CHEBI:33935 alt_id: CHEBI:33927 synonym: "All" RELATED [JCBN:] synonym: "allose" EXACT IUPAC_NAME [IUPAC:] synonym: "allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37742 name: allopyranose synonym: "allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:37741 name: L-allopyranose def: "An allopyranose that has formula C6H12O6." [] synonym: "L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37742 is_a: CHEBI:37747 [Term] id: CHEBI:37740 name: beta-L-allose def: "A L-allopyranose that has formula C6H12O6." [] synonym: "beta-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RUTHBDMASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723628 "Beilstein Registry Number" is_a: CHEBI:37741 relationship: is_enantiomer_of CHEBI:40656 [Term] id: CHEBI:37744 name: alpha-L-allose def: "A L-allopyranose that has formula C6H12O6." [] synonym: "alpha-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GKFJPSPNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907369 "Beilstein Registry Number" is_a: CHEBI:37741 relationship: is_enantiomer_of CHEBI:37686 [Term] id: CHEBI:37747 name: L-allose synonym: "L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-All" RELATED [JCBN:] synonym: "L-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:37746 name: aldehydo-L-allose def: "A L-allose that has formula C6H12O6." [] synonym: "aldehydo-L-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724618 "Beilstein Registry Number" is_a: CHEBI:37747 relationship: is_enantiomer_of CHEBI:40822 is_a: CHEBI:37748 [Term] id: CHEBI:37748 name: aldehydo-allose synonym: "rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:50253 name: allofuranose synonym: "allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:50254 name: D-allofuranose def: "An allofuranose that has formula C6H12O6." [] synonym: "D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6053438 "Beilstein Registry Number" is_a: CHEBI:50253 [Term] id: CHEBI:50255 name: alpha-D-allofuranose def: "A D-allofuranose that has formula C6H12O6." [] synonym: "alpha-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723607 "Beilstein Registry Number" is_a: CHEBI:50254 relationship: is_enantiomer_of CHEBI:50258 [Term] id: CHEBI:50256 name: beta-D-allofuranose alt_id: CHEBI:58814 def: "A D-allofuranose that has formula C6H12O6." [] synonym: "beta-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-AIECOIEWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723608 "Beilstein Registry Number" is_a: CHEBI:50254 relationship: is_enantiomer_of CHEBI:50259 [Term] id: CHEBI:50257 name: L-allofuranose def: "An allofuranose that has formula C6H12O6." [] synonym: "L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-QRXFDPRISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50253 [Term] id: CHEBI:50258 name: alpha-L-allofuranose def: "A L-allofuranose that has formula C6H12O6." [] synonym: "alpha-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-BYIBVSMXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4291663 "Beilstein Registry Number" is_a: CHEBI:50257 relationship: is_enantiomer_of CHEBI:50255 [Term] id: CHEBI:50259 name: beta-L-allofuranose def: "A L-allofuranose that has formula C6H12O6." [] synonym: "beta-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-GNFDWLABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4291662 "Beilstein Registry Number" is_a: CHEBI:50257 relationship: is_enantiomer_of CHEBI:50256 [Term] id: CHEBI:37691 name: gulose alt_id: CHEBI:33938 alt_id: CHEBI:33931 synonym: "Gul" RELATED [JCBN:] synonym: "gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37698 name: L-gulose synonym: "L-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gul" RELATED [JCBN:] synonym: "L-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37701 name: aldehydo-L-gulose def: "A L-gulose that has formula C6H12O6." [] synonym: "L-gulose" RELATED [ChemIDplus:] synonym: "aldehydo-L-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-JGWLITMVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6027-89-0 "CAS Registry Number" xref: Beilstein:1724614 "Beilstein Registry Number" is_a: CHEBI:37698 relationship: is_enantiomer_of CHEBI:37695 is_a: CHEBI:37703 [Term] id: CHEBI:37704 name: L-gulopyranose def: "A L-gulose that has formula C6H12O6." [] synonym: "L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907359 "Beilstein Registry Number" is_a: CHEBI:37698 is_a: CHEBI:37707 [Term] id: CHEBI:43104 name: alpha-L-gulose alt_id: CHEBI:43099 alt_id: CHEBI:37705 def: "A L-gulopyranose that has formula C6H12O6." [] synonym: "alpha-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-BYIBVSMXSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GUP "PDBeChem" xref: Beilstein:1723627 "Beilstein Registry Number" is_a: CHEBI:37704 relationship: is_enantiomer_of CHEBI:37692 [Term] id: CHEBI:37706 name: beta-L-gulose def: "A L-gulopyranose that has formula C6H12O6." [] synonym: "beta-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GNFDWLABSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907366 "Beilstein Registry Number" is_a: CHEBI:37704 relationship: is_enantiomer_of CHEBI:37693 [Term] id: CHEBI:37703 name: aldehydo-gulose synonym: "rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37707 name: gulopyranose synonym: "gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37708 name: altrose alt_id: CHEBI:33936 alt_id: CHEBI:33928 synonym: "altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Alt" RELATED [JCBN:] synonym: "altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:63421 name: beta-L-altrose def: "Pyranose form of altrose in beta-L configuration" [] synonym: "beta-L-altropyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-XKTQNOIPSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723630 "Reaxys Registry Number" is_a: CHEBI:37708 [Term] id: CHEBI:37709 name: idose alt_id: CHEBI:33932 alt_id: CHEBI:33939 synonym: "Ido" RELATED [JCBN:] synonym: "ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "idose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:59552 name: alpha-L-idopyranose def: "The alpha-anomer of L-idopyranose." [] synonym: "alpha-L-idose" RELATED [ChEBI:] synonym: "alpha-L-idopyranose" EXACT [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DSOBHZJASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37709 [Term] id: CHEBI:37710 name: talose alt_id: CHEBI:33941 alt_id: CHEBI:33934 synonym: "Tal" RELATED [JCBN:] synonym: "talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "talose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:33918 name: aldoheptose def: "A heptose with a (potential) aldehyde group at one end." [] synonym: "aldoheptose" EXACT [ChEBI:] synonym: "aldoheptoses" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:33905 [Term] id: CHEBI:42976 name: L-glycero-alpha-D-manno-heptopyranose def: "An aldoheptose that has formula C7H14O7." [] synonym: "L-GLYCERO-D-MANNO-HEPTOPYRANOSE" RELATED [PDBeChem:] synonym: "Glc-man-hepp" RELATED [ChemIDplus:] synonym: "L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWQRWREUZVRGI-QQABCQGCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:130272-67-2 "CAS Registry Number" xref: PDBeChem:GMH "PDBeChem" xref: Beilstein:4245601 "Beilstein Registry Number" is_a: CHEBI:33918 [Term] id: CHEBI:49376 name: D-glycero-alpha-D-manno-heptopyranose def: "The D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region." [] synonym: "D-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWQRWREUZVRGI-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11751812 "PubMed citation" xref: Beilstein:9335981 "Beilstein Registry Number" is_a: CHEBI:33918 [Term] id: CHEBI:33919 name: aldooctose def: "An octose with a (potential) aldehyde group at one end." [] synonym: "aldooctose" EXACT [ChEBI:] synonym: "aldooctoses" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:25656 [Term] id: CHEBI:37811 name: D-threo-L-galacto-octose def: "An aldooctose that has formula C8H16O8." [] synonym: "D-threo-L-galacto-octose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEPAXLPHESYSJU-LVTNRUAJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1727766 "Beilstein Registry Number" is_a: CHEBI:33919 [Term] id: CHEBI:24978 name: ketose def: "Ketonic parent sugars (polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms) and their intramolecular hemiacetals. The oxo group is usually at C-2." [] synonym: "ketoses" RELATED [ChEBI:] synonym: "ketose" EXACT [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33949 name: ketoheptose alt_id: CHEBI:24525 alt_id: CHEBI:24969 def: "A heptose with a (potential) ketone group at the 2-position." [] synonym: "ketoheptoses" RELATED [ChEBI:] synonym: "ketoheptose" EXACT [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:33905 [Term] id: CHEBI:28657 name: alpha-D-manno-heptulopyranose alt_id: CHEBI:22402 alt_id: CHEBI:10259 def: "A ketoheptose that has formula C7H14O7." [] synonym: "alpha-D-manno-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Mannoheptulopyranose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAIWUXASLYEWLM-VEIUFWFVSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1943488 "Beilstein Registry Number" xref: KEGG COMPOUND:C08236 "KEGG COMPOUND" is_a: CHEBI:33949 [Term] id: CHEBI:16802 name: sedoheptulose alt_id: CHEBI:15071 alt_id: CHEBI:9080 alt_id: CHEBI:20903 alt_id: CHEBI:26622 def: "A ketoheptose that has formula C7H14O7." [] synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Altro-2-heptulose" RELATED [ChemIDplus:] synonym: "D-sedoheptulose" RELATED [IUBMB:] synonym: "Volemulose" RELATED [KEGG COMPOUND:] synonym: "Sedoheptulose" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNZZMHEPUFJNZ-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C02076 "KEGG COMPOUND" is_a: CHEBI:33949 [Term] id: CHEBI:27520 name: beta-D-sedoheptulopyranose alt_id: CHEBI:10411 alt_id: CHEBI:22813 def: "A sedoheptulose that has formula C7H14O7." [] synonym: "beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Sedoheptulopyranose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Sedoheptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAIWUXASLYEWLM-BNWJMWRWSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C08355 "KEGG COMPOUND" is_a: CHEBI:16802 [Term] id: CHEBI:32488 name: sedoheptulosan def: "An anhydro sugar that has formula C7H12O6." [] synonym: "2,7-anhydro-beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "sedoheptulosan" EXACT [JCBN:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKUQBELMWYQKKJ-BNWJMWRWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:82003 "Beilstein Registry Number" is_a: CHEBI:22558 relationship: has_functional_parent CHEBI:27520 [Term] id: CHEBI:24973 name: ketohexose def: "Any hexose containing a single ketone group." [] synonym: "ketohexose" EXACT [ChEBI:] synonym: "ketohexoses" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:18133 [Term] id: CHEBI:27453 name: 3-keto-beta-D-galactose alt_id: CHEBI:20095 alt_id: CHEBI:1566 def: "A ketohexose that has formula C6H10O6." [] synonym: "beta-D-xylo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Keto-beta-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIQNBNBIICCON-FKMSRSAHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05394 "KEGG COMPOUND" is_a: CHEBI:24973 [Term] id: CHEBI:28757 name: fructose alt_id: CHEBI:24104 alt_id: CHEBI:5172 alt_id: CHEBI:24110 synonym: "Fruktose" RELATED [ChEBI:] synonym: "fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fruchtzucker" RELATED [ChEBI:] synonym: "Fru" RELATED [JCBN:] synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "Fructose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01496 "KEGG COMPOUND" xref: ChemIDplus:30237-26-4 "CAS Registry Number" is_a: CHEBI:24973 [Term] id: CHEBI:15824 name: D-fructose alt_id: CHEBI:4118 alt_id: CHEBI:12923 alt_id: CHEBI:20929 synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Laevulose" RELATED [ChEBI:] synonym: "D-Fru" RELATED [JCBN:] synonym: "Levulose" RELATED [KEGG COMPOUND:] synonym: "Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00095 "KEGG COMPOUND" xref: KEGG COMPOUND:57-48-7 "CAS Registry Number" is_a: CHEBI:28757 [Term] id: CHEBI:17011 name: 5-dehydro-D-fructose alt_id: CHEBI:20563 alt_id: CHEBI:2050 alt_id: CHEBI:12119 def: "A hexose obtained by selective dehydration at the 5-position of D-fructose." [] synonym: "D-threo-hexo-2,5-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,5-Hexodiulose" RELATED [ChemIDplus:] synonym: "5-keto-D-fructose" RELATED [ChEBI:] synonym: "5-Ketofructose" RELATED [ChemIDplus:] synonym: "5-dehydro-D-fructose" EXACT [ChEBI:] synonym: "5-Dehydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQIYVPBMVSGCL-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1684-29-3 "CAS Registry Number" xref: Reaxys:1709912 "Reaxys Registry Number" xref: KEGG COMPOUND:C00273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15824 is_a: CHEBI:18133 [Term] id: CHEBI:37721 name: D-fructofuranose def: "A fructofuranose that has formula C6H12O6." [] synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680728 "Beilstein Registry Number" xref: Gmelin:1867103 "Gmelin Registry Number" is_a: CHEBI:15824 is_a: CHEBI:37722 [Term] id: CHEBI:37720 name: alpha-D-fructofuranose def: "A D-fructofuranose that has formula C6H12O6." [] synonym: "alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680729 "Beilstein Registry Number" is_a: CHEBI:37721 relationship: is_enantiomer_of CHEBI:37727 [Term] id: CHEBI:28645 name: beta-D-fructofuranose alt_id: CHEBI:22766 alt_id: CHEBI:10373 alt_id: CHEBI:42560 def: "A D-fructofuranose that has formula C6H12O6." [] synonym: "beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Levulose" RELATED [KEGG COMPOUND:] synonym: "beta-Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "beta-D-Fructose" RELATED [KEGG COMPOUND:] synonym: "beta-D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "FRUCTOSE" RELATED [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1680732 "Beilstein Registry Number" xref: ChEMBL:704844 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02336 "KEGG COMPOUND" xref: PDBeChem:FRU "PDBeChem" is_a: CHEBI:37721 relationship: is_enantiomer_of CHEBI:43703 [Term] id: CHEBI:48095 name: keto-D-fructose alt_id: CHEBI:4119 alt_id: CHEBI:47424 def: "A keto-fructose that has formula C6H12O6." [] synonym: "D-Fructose" RELATED [KEGG COMPOUND:] synonym: "keto-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-fructose" RELATED [ChemIDplus:] synonym: "D-(-)-levulose" RELATED [ChemIDplus:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-48-7 "CAS Registry Number" xref: Beilstein:1239004 "Beilstein Registry Number" xref: KEGG COMPOUND:C10906 "KEGG COMPOUND" xref: Gmelin:185251 "Gmelin Registry Number" xref: Beilstein:5732297 "Beilstein Registry Number" xref: PDBeChem:FUD "PDBeChem" is_a: CHEBI:37723 is_a: CHEBI:15824 relationship: is_enantiomer_of CHEBI:37724 [Term] id: CHEBI:28120 name: L-fructose alt_id: CHEBI:21290 alt_id: CHEBI:6216 synonym: "L-arabino-hexulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fru" RELATED [JCBN:] synonym: "L-Fructose" EXACT [KEGG COMPOUND:] synonym: "L-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01719 "KEGG COMPOUND" xref: KEGG COMPOUND:7776-48-9 "CAS Registry Number" is_a: CHEBI:28757 [Term] id: CHEBI:37724 name: keto-L-fructose def: "A keto-fructose that has formula C6H12O6." [] synonym: "keto-L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-FUTKDDECSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1724560 "Beilstein Registry Number" is_a: CHEBI:28120 relationship: is_enantiomer_of CHEBI:48095 is_a: CHEBI:37723 [Term] id: CHEBI:37725 name: L-fructofuranose def: "A fructofuranose that has formula C6H12O6." [] synonym: "L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-NSHGFSBMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28120 is_a: CHEBI:37722 [Term] id: CHEBI:43703 name: beta-L-fructofuranose alt_id: CHEBI:43698 alt_id: CHEBI:37726 def: "A L-fructofuranose that has formula C6H12O6." [] synonym: "BETA-L-FRUCTO-FURANOSE" RELATED [PDBeChem:] synonym: "beta-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-AZGQCCRYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LFR "PDBeChem" xref: Beilstein:1907321 "Beilstein Registry Number" is_a: CHEBI:37725 relationship: is_enantiomer_of CHEBI:28645 [Term] id: CHEBI:37727 name: alpha-L-fructofuranose def: "A L-fructofuranose that has formula C6H12O6." [] synonym: "alpha-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37725 relationship: is_enantiomer_of CHEBI:37720 [Term] id: CHEBI:37715 name: L-fructopyranose def: "A fructopyranose that has formula C6H12O6." [] synonym: "L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-NSHGFSBMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6053432 "Beilstein Registry Number" is_a: CHEBI:28614 is_a: CHEBI:28120 [Term] id: CHEBI:37728 name: alpha-L-fructopyranose def: "A L-fructopyranose that has formula C6H12O6." [] synonym: "alpha-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206305 "Beilstein Registry Number" is_a: CHEBI:37715 relationship: is_enantiomer_of CHEBI:37719 [Term] id: CHEBI:37729 name: beta-L-fructopyranose def: "A L-fructopyranose that has formula C6H12O6." [] synonym: "beta-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-AZGQCCRYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206303 "Beilstein Registry Number" is_a: CHEBI:37715 relationship: is_enantiomer_of CHEBI:41005 [Term] id: CHEBI:28614 name: fructopyranose alt_id: CHEBI:24107 alt_id: CHEBI:5176 synonym: "fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose(pyranose)" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05003 "KEGG COMPOUND" is_a: CHEBI:28757 [Term] id: CHEBI:37722 name: fructofuranose synonym: "fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28757 [Term] id: CHEBI:37723 name: keto-fructose synonym: "keto-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28757 [Term] id: CHEBI:33951 name: psicose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24973 [Term] id: CHEBI:27605 name: D-psicose alt_id: CHEBI:4227 alt_id: CHEBI:21071 def: "A psicose that has formula C6H12O6." [] synonym: "D-Psicose" EXACT [ChemIDplus:] synonym: "D-Psi" RELATED [JCBN:] synonym: "D-psicose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-2-Ketohexulose" RELATED [KEGG COMPOUND:] synonym: "D-Psicose" EXACT [KEGG COMPOUND:] synonym: "D-Altrulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-2-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-Pseudofructose" RELATED [KEGG COMPOUND:] synonym: "D-Allulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PUFIMZNGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C06468 "KEGG COMPOUND" is_a: CHEBI:33951 [Term] id: CHEBI:33954 name: tagatose synonym: "C6H12O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:24973 [Term] id: CHEBI:16443 name: D-tagatose alt_id: CHEBI:13023 alt_id: CHEBI:21095 synonym: "D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tag" RELATED [JCBN:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33954 [Term] id: CHEBI:49088 name: D-tagatofuranose def: "A D-tagatose that has formula C6H12O6." [] synonym: "D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206307 "Beilstein Registry Number" is_a: CHEBI:16443 [Term] id: CHEBI:49089 name: beta-D-tagatofuranose def: "A D-tagatofuranose that has formula C6H12O6." [] synonym: "beta-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2042252 "Beilstein Registry Number" is_a: CHEBI:49088 [Term] id: CHEBI:49090 name: alpha-D-tagatofuranose def: "A D-tagatofuranose that has formula C6H12O6." [] synonym: "alpha-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-VANKVMQKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2206309 "Beilstein Registry Number" is_a: CHEBI:49088 [Term] id: CHEBI:47693 name: keto-D-tagatose def: "A tagatose that has formula C6H12O6." [] synonym: "(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose" RELATED [PDBeChem:] synonym: "keto-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87-81-0 "CAS Registry Number" xref: Beilstein:1724555 "Beilstein Registry Number" xref: PDBeChem:TAG "PDBeChem" is_a: CHEBI:33954 is_a: CHEBI:16443 [Term] id: CHEBI:4249 name: D-tagatopyranose def: "A D-tagatose that has formula C6H12O6." [] synonym: "D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose" RELATED [KEGG COMPOUND:] synonym: "lyxo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5730129 "Beilstein Registry Number" xref: KEGG COMPOUND:C00795 "KEGG COMPOUND" xref: KEGG COMPOUND:87-81-0 "CAS Registry Number" is_a: CHEBI:16443 [Term] id: CHEBI:49091 name: alpha-D-tagatopyranose def: "A D-tagatopyranose that has formula C6H12O6." [] synonym: "alpha-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-VANKVMQKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1617527 "Beilstein Registry Number" is_a: CHEBI:4249 [Term] id: CHEBI:49092 name: beta-D-tagatopyranose def: "A D-tagatopyranose that has formula C6H12O6." [] synonym: "beta-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1617528 "Beilstein Registry Number" is_a: CHEBI:4249 [Term] id: CHEBI:37462 name: L-tagatose is_a: CHEBI:33954 [Term] id: CHEBI:24975 name: ketooctose def: "A ketooctose is a ketone-containing octose." [] synonym: "ketooctose" EXACT [ChEBI:] synonym: "ketooctoses" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:25656 [Term] id: CHEBI:24977 name: ketopentose def: "A pentose having a single ketone group at the 2-position." [] synonym: "ketopentose" EXACT [ChEBI:] synonym: "ketopentoses" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:25901 [Term] id: CHEBI:28721 name: ribulose alt_id: CHEBI:26570 alt_id: CHEBI:8850 synonym: "ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:5556-48-9 "CAS Registry Number" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C05052 "KEGG COMPOUND" is_a: CHEBI:24977 [Term] id: CHEBI:17173 name: D-ribulose alt_id: CHEBI:4241 alt_id: CHEBI:13016 alt_id: CHEBI:21086 def: "A ribulose that has formula C5H10O5." [] synonym: "D-erythro-Pent-2-ulose" RELATED [ChemIDplus:] synonym: "D-Rul" RELATED [JCBN:] synonym: "D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "D-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "D-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "D-erythro-2-Pentulose" RELATED [KEGG COMPOUND:] synonym: "D-Riboketose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:425264 "ChEMBL COMPOUND" xref: ChemIDplus:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C00309 "KEGG COMPOUND" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" is_a: CHEBI:28721 [Term] id: CHEBI:28552 name: alpha-D-ribulose alt_id: CHEBI:10271 alt_id: CHEBI:22414 def: "A D-ribulose that has formula C5H10O5." [] synonym: "alpha-D-erythro-pent-2-ulofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQXVFWRQNMEDEE-WDCZJNDASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08354 "KEGG COMPOUND" xref: KEGG COMPOUND:131064-69-2 "CAS Registry Number" is_a: CHEBI:17173 [Term] id: CHEBI:16880 name: L-ribulose alt_id: CHEBI:21382 alt_id: CHEBI:6295 alt_id: CHEBI:13163 def: "A ribulose that has formula C5H10O5." [] synonym: "L-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rul" RELATED [JCBN:] synonym: "L-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "L-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "L-erythro-Pentulose" RELATED [KEGG COMPOUND:] synonym: "L-Riboketose" RELATED [KEGG COMPOUND:] synonym: "L-Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-UCORVYFPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2042-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00508 "KEGG COMPOUND" is_a: CHEBI:28721 [Term] id: CHEBI:27353 name: xylulose synonym: "threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24977 [Term] id: CHEBI:17140 name: D-xylulose alt_id: CHEBI:4268 alt_id: CHEBI:13035 alt_id: CHEBI:21120 alt_id: CHEBI:46514 def: "A xylulose that has formula C5H10O5." [] synonym: "D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xul" RELATED [JCBN:] synonym: "D-xylulose" EXACT [IUPAC:] synonym: "D-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "D-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "D-Xylulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:425057 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00310 "KEGG COMPOUND" xref: KEGG COMPOUND:551-84-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17399 is_a: CHEBI:27353 [Term] id: CHEBI:17399 name: L-xylulose alt_id: CHEBI:6326 alt_id: CHEBI:13190 alt_id: CHEBI:21425 def: "A xylulose that has formula C5H10O5." [] synonym: "L-threo-pent-2-ulose" RELATED [IUPAC:] synonym: "L-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xul" RELATED [JCBN:] synonym: "L-Xylulose" EXACT [KEGG COMPOUND:] synonym: "L-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "L-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:527-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C00312 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17140 is_a: CHEBI:27353 [Term] id: CHEBI:24981 name: ketotetrose def: "A tetrose having a single ketone group at the 2-position." [] synonym: "ketotetrose" EXACT [ChEBI:] synonym: "ketotetroses" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:26938 [Term] id: CHEBI:23958 name: erythrulose def: "A ketotetrose that has formula C4H8O4." [] synonym: "erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721315 "Beilstein Registry Number" xref: Beilstein:1749221 "Beilstein Registry Number" is_a: CHEBI:24981 [Term] id: CHEBI:16023 name: D-erythrulose alt_id: CHEBI:4115 alt_id: CHEBI:20928 alt_id: CHEBI:12922 def: "An erythrulose that has formula C4H8O4." [] synonym: "(3R)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "D-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02022 "KEGG COMPOUND" xref: KEGG COMPOUND:496-55-9 "CAS Registry Number" xref: Beilstein:1721313 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:27913 is_a: CHEBI:23958 [Term] id: CHEBI:27913 name: L-erythrulose alt_id: CHEBI:6214 alt_id: CHEBI:21289 def: "An erythrulose that has formula C4H8O4." [] synonym: "L-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "L-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1721314 "Beilstein Registry Number" xref: KEGG COMPOUND:533-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C02045 "KEGG COMPOUND" xref: Gmelin:278483 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:16023 is_a: CHEBI:23958 [Term] id: CHEBI:24982 name: ketotriose def: "Any ketone-containing triose." [] synonym: "ketotriose" EXACT [ChEBI:] synonym: "ketotrioses" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:27137 [Term] id: CHEBI:16016 name: glycerone alt_id: CHEBI:24354 alt_id: CHEBI:5453 alt_id: CHEBI:14340 alt_id: CHEBI:39809 def: "The simplest member of the class of ketoses, consisting of acetone bearing hydroxy substituents at positions 1 and 3. The parent of the class of glycerones." [] synonym: "DHA" RELATED [ChEBI:] synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus:] synonym: "alpha,alpha'-dihydroxyacetone" RELATED [HMDB:] synonym: "1,3-Dihydroxypropanone" RELATED [ChemIDplus:] synonym: "1,3-propanediol-2-one" RELATED [ChEBI:] synonym: "Bis(hydroxymethyl) ketone" RELATED [HMDB:] synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG COMPOUND:] synonym: "Glycerone" EXACT [KEGG COMPOUND:] synonym: "Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "DIHYDROXYACETONE" RELATED [PDBeChem:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21549029 "PubMed citation" xref: CiteXplore:20936361 "PubMed citation" xref: NIST Chemistry WebBook:96-26-4 "CAS Registry Number" xref: MetaCyc:DIHYDROXYACETONE "MetaCyc" xref: ChEMBL:792287 "ChEMBL COMPOUND" xref: Beilstein:1740268 "Beilstein Registry Number" xref: CiteXplore:21598406 "PubMed citation" xref: Wikipedia:Dihydroxyacetone "Wikipedia" xref: Reaxys:1740268 "Reaxys Registry Number" xref: HMDB:HMDB01882 "HMDB" xref: ChemIDplus:96-26-4 "CAS Registry Number" xref: KEGG COMPOUND:96-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C00184 "KEGG COMPOUND" xref: PDBeChem:2HA "PDBeChem" relationship: has_role CHEBI:25212 relationship: has_role CHEBI:35718 is_a: CHEBI:24982 [Term] id: CHEBI:25656 name: octose def: "An eight-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldooctose) or a ketone group at position 2 (ketooctose)." [] synonym: "octose" EXACT [ChEBI:] synonym: "octoses" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:25901 name: pentose def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." [] synonym: "pentoses" RELATED [ChEBI:] synonym: "pentose" EXACT [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33925 name: ketoaldopentose synonym: "ketoaldopentoses" RELATED [ChEBI:] synonym: "ketoaldopentose" EXACT [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:25901 [Term] id: CHEBI:46673 name: D-arabinosone def: "A ketoaldopentose that has formula C5H8O5." [] synonym: "Arabinosone" RELATED [ChemIDplus:] synonym: "d-Arabinosone" EXACT [ChemIDplus:] synonym: "D-erythro-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribosone" RELATED [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDSAQEDKJUSZPS-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1723810 "Beilstein Registry Number" xref: ChemIDplus:3445-24-7 "CAS Registry Number" is_a: CHEBI:33925 [Term] id: CHEBI:60786 name: 2-keto-xylose def: "A ketoaldopentose comprising xylose with the keto group at the 2-position." [] synonym: "xylosones" RELATED [ChEBI:] synonym: "threo-pentos-2-ulose" RELATED [ChEBI:] synonym: "xylosone" RELATED [ChEBI:] is_a: CHEBI:33925 [Term] id: CHEBI:60785 name: 2-keto-L-xylose def: "A 2-keto-xylose having L-threo configuration; a degradation product of L-ascorbic acid." [] synonym: "L-threo-2-pentosulose" RELATED [ChEBI:] synonym: "(3R,4S)-3,4,5-trihydroxy-2-oxopentanal" RELATED [ChEBI:] synonym: "L-xylosone" RELATED [ChEBI:] synonym: "L-lyxosone" RELATED [ChEBI:] synonym: "L-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDSAQEDKJUSZPS-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1723811 "Reaxys Registry Number" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:15013385 "PubMed citation" xref: CiteXplore:20560623 "PubMed citation" is_a: CHEBI:60786 relationship: is_enantiomer_of CHEBI:46675 [Term] id: CHEBI:46675 name: 2-keto-D-xylose def: "A 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid." [] synonym: "(3S,4R)-3,4,5-trihydroxy-2-oxopentanal" RELATED [ChEBI:] synonym: "Threo-pentos-2-ulose" RELATED [ChemIDplus:] synonym: "D-xylosone" RELATED [ChEBI:] synonym: "D-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxosone" RELATED [ChEBI:] synonym: "2-dehydro-D-xylose" RELATED [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDSAQEDKJUSZPS-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26188-06-7 "CAS Registry Number" xref: Beilstein:1723812 "Beilstein Registry Number" is_a: CHEBI:60786 relationship: is_enantiomer_of CHEBI:60785 [Term] id: CHEBI:26938 name: tetrose synonym: "tetroses" RELATED [ChEBI:] synonym: "tetrose" EXACT [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:16689 name: D-apiose alt_id: CHEBI:12911 alt_id: CHEBI:4099 alt_id: CHEBI:20908 alt_id: CHEBI:57860 def: "A tetrose that has formula C5H10O5." [] synonym: "D-Api" RELATED [JCBN:] synonym: "Apiose" RELATED [ChemIDplus:] synonym: "D-apiose" EXACT [UniProt:] synonym: "3-C-Hydroxymethyltetrose" RELATED [ChemIDplus:] synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Apiose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OCC(O)(CO)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVGPOAXYRRIZMM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C01488 "KEGG COMPOUND" is_a: CHEBI:26938 [Term] id: CHEBI:27672 name: beta-D-apiose alt_id: CHEBI:10367 alt_id: CHEBI:22761 def: "A D-apiose that has formula C5H10O5." [] synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Apiose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)CO[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASNHGEVAWNWCRQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08346 "KEGG COMPOUND" xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" is_a: CHEBI:16689 [Term] id: CHEBI:33924 name: ketoaldotetrose synonym: "ketoaldotetrose" EXACT [ChEBI:] synonym: "ketoaldotetroses" RELATED [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:26938 [Term] id: CHEBI:46669 name: L-threosone def: "A ketoaldotetrose that has formula C4H6O4." [] synonym: "(S)-3,4-dihydroxy-2-oxobutyraldehyde" RELATED [ChEBI:] synonym: "(3S)-3,4-dihydroxy-2-oxobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIWGRQHMGMSMQJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6711649 "Beilstein Registry Number" is_a: CHEBI:33924 [Term] id: CHEBI:27137 name: triose def: "A monosaccharide containing three carbon atoms, which is important in respiration. Only two trioses occur naturally: the aldotriose glyceraldehyde and the ketotriose dihydroxyacetone." [] synonym: "triose" EXACT [ChEBI:] synonym: "trioses" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33923 name: ketoaldotriose synonym: "ketoaldotrioses" RELATED [ChEBI:] synonym: "ketoaldotriose" EXACT [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:27137 [Term] id: CHEBI:18133 name: hexose alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] synonym: "hexoses" RELATED [ChEBI:] synonym: "hexose" EXACT [UniProt:] synonym: "Hexose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01381 "KEGG COMPOUND" is_a: CHEBI:35381 [Term] id: CHEBI:4194 name: D-hexose def: "A hexose that has formula C6H12O6." [] synonym: "D-Hexose" EXACT [KEGG COMPOUND:] synonym: "D-hexose" EXACT [UniProt:] synonym: "D-hexoses" RELATED [ChEBI:] synonym: "D-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1OC(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00738 "KEGG COMPOUND" xref: ChEMBL:113523 "ChEMBL COMPOUND" is_a: CHEBI:18133 [Term] id: CHEBI:33921 name: ketoaldohexose synonym: "ketoaldohexoses" RELATED [ChEBI:] synonym: "ketoaldohexose" EXACT [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:18133 [Term] id: CHEBI:48664 name: xylo-hexos-2-ulose synonym: "rel-(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "sorbosone" RELATED [ChemIDplus:] synonym: "xylo-hexosulose" RELATED [ChemIDplus:] synonym: "xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25990-59-4 "CAS Registry Number" is_a: CHEBI:33921 [Term] id: CHEBI:48657 name: L-xylo-hexos-2-ulose def: "A xylo-hexos-2-ulose that has formula C6H10O6." [] synonym: "2-dehydro-L-gulose" RELATED [IUBMB:] synonym: "L-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "L-sorbosone" RELATED [IUBMB:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1725426 "Beilstein Registry Number" is_a: CHEBI:48664 relationship: is_enantiomer_of CHEBI:48666 [Term] id: CHEBI:48666 name: D-xylo-hexos-2-ulose def: "A xylo-hexos-2-ulose that has formula C6H10O6." [] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "D-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9048545 "Beilstein Registry Number" is_a: CHEBI:48664 relationship: is_enantiomer_of CHEBI:48657 [Term] id: CHEBI:52417 name: D-glucosone def: "A ketoaldohexose that has formula C6H10O6." [] synonym: "2-Ketoglucose" RELATED [ChemIDplus:] synonym: "D-arabino-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1854-25-7 "CAS Registry Number" xref: ChemIDplus:26345-59-5 "CAS Registry Number" xref: Beilstein:1725425 "Beilstein Registry Number" is_a: CHEBI:33921 [Term] id: CHEBI:55396 name: 2-dehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 2-position." [] synonym: "2-dehydropyranoses" RELATED [ChEBI:] is_a: CHEBI:33921 [Term] id: CHEBI:16609 name: 2-dehydro-D-glucopyranose alt_id: CHEBI:11560 alt_id: CHEBI:1068 alt_id: CHEBI:19541 def: "The 2-dehydro derivative of D-glucose." [] synonym: "D-arabino-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-glucose" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-D-glucose" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYWIDDXZIOQEQU-SVXWRWBYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02779 "KEGG COMPOUND" is_a: CHEBI:55396 [Term] id: CHEBI:55499 name: 2-dehydro-D-galactopyranose def: "The 2-dehydro derivative of D-galactose." [] synonym: "2-dehydro-D-galactose" RELATED [ChEBI:] synonym: "D-lyxo-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYWIDDXZIOQEQU-XDJBDKDSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8111751 "Beilstein Registry Number" is_a: CHEBI:55396 [Term] id: CHEBI:55400 name: 3-dehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 3-position." [] synonym: "3-dehydropyranoses" RELATED [ChEBI:] is_a: CHEBI:33921 [Term] id: CHEBI:55402 name: 3-dehydro-D-glucose def: "The 3-dehydro derivative of D-glucose." [] synonym: "D-ribo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIQNBNBIICCON-KCLVSGOISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6697013 "Beilstein Registry Number" is_a: CHEBI:55400 [Term] id: CHEBI:55432 name: 2,3-didehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 2- and 3-positions." [] synonym: "2,3-didehydropyranoses" RELATED [ChEBI:] synonym: "C5O3R6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33921 [Term] id: CHEBI:55433 name: 2,3-didehydro-D-glucose def: "The 2,3-didehydro derivative of D-glucose." [] synonym: "D-erythro-hexopyranose-2,3-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,6-8,11H,1H2/t2-,3-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWTWYYQIKNSYOA-BBUMDICESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8053948 "Beilstein Registry Number" is_a: CHEBI:55432 [Term] id: CHEBI:55462 name: 3,4-didehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 3- and 4-positions." [] synonym: "3,4-didehydropyranoses" RELATED [ChEBI:] synonym: "C5O3R6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33921 [Term] id: CHEBI:55463 name: 3,4-didehydro-D-glucose def: "The 3,4-didehydro derivative of D-glucose." [] synonym: "D-erythro-hexopyranose-3,4-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2,5-7,10-11H,1H2/t2-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGABAAMYLIYGDU-OBHZEMDXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:55462 [Term] id: CHEBI:33905 name: heptose def: "A seven-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldoheptose) or a ketone group at position 2 (ketoheptose)." [] synonym: "heptose" EXACT [ChEBI:] synonym: "heptoses" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33920 name: ketoaldose def: "Monosaccharides which contain both an aldehydic and a ketonic carbonyl group in equilibrium with intramolecular hemiacetal forms." [] synonym: "ketoaldose" EXACT [ChEBI:] synonym: "aldoketoses" RELATED [ChEBI:] synonym: "aldosuloses" RELATED [ChEBI:] synonym: "ketoaldoses" RELATED [ChEBI:] synonym: "aldosulose" RELATED [ChEBI:] synonym: "aldoketose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:22558 name: anhydro sugar def: "Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative." [] synonym: "anhydro sugars" RELATED [ChEBI:] synonym: "sugar anhydride" RELATED [ChEBI:] synonym: "anhydro sugar" EXACT [ChEBI:] synonym: "sugar anhydrides" RELATED [ChEBI:] synonym: "anhydrosugars" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:22557 name: anhydrohexose def: "Any anhydro sugar formally arising by elimination of water from two hydroxy groups of a single molecule of a hexose or hexose derivative." [] synonym: "anhydrohexoses" RELATED [ChEBI:] synonym: "anhydro hexoses" RELATED [ChEBI:] synonym: "anhydrohexose" EXACT [ChEBI:] synonym: "anhydro hexose" RELATED [ChEBI:] xref: CiteXplore:6453583 "PubMed citation" is_a: CHEBI:22558 [Term] id: CHEBI:16715 name: 1,5-anhydro-D-fructose alt_id: CHEBI:18942 alt_id: CHEBI:11175 alt_id: CHEBI:549 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "1,5-anhydro-D-threo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-anhydro-D-fructose" EXACT [ChEBI:] synonym: "1,5-Anhydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OCC1OCC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4?,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLOLUFOLJIQDC-YSLANXFLSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06485 "KEGG COMPOUND" is_a: CHEBI:22557 [Term] id: CHEBI:30997 name: levoglucosan def: "D-glucopyranose with the hydroxy group at position 1 removed and the hydroxymethyl group at position 5 forming a methylene ether bridge to it." [] synonym: "Glucosan" RELATED [HMDB:] synonym: "1,6-Anhydroglucose" RELATED [HMDB:] synonym: "1,6-anhydro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Leucoglucosan" RELATED [ChemIDplus:] synonym: "1,6-Anhydro-beta-D-glucose" RELATED [ChemIDplus:] synonym: "(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Anhydro-beta-glucopyranose" RELATED [ChemIDplus:] synonym: "C6H10O5" RELATED FORMULA [ChemIDplus:] synonym: "O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWNIBLMWSKIRAT-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:17439666 "PubMed citation" xref: HMDB:HMDB00640 "HMDB" xref: CiteXplore:16448658 "PubMed citation" xref: ChemIDplus:498-07-7 "CAS Registry Number" xref: NIST Chemistry WebBook:498-07-7 "CAS Registry Number" xref: MetaCyc:CPD-12923 "MetaCyc" xref: Reaxys:80998 "Reaxys Registry Number" xref: CiteXplore:3757263 "PubMed citation" xref: Beilstein:80998 "Beilstein Registry Number" xref: CiteXplore:16317539 "PubMed citation" xref: Wikipedia:Levoglucosan "Wikipedia" is_a: CHEBI:22557 relationship: has_role CHEBI:26619 [Term] id: CHEBI:63139 name: D-galactal synonym: "OC[C@H]1OC=C[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVECGMZCTULTIS-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:63140 is_a: CHEBI:22557 [Term] id: CHEBI:63140 name: glycal def: "A cyclic enol ether derivative of a sugar having a double bond specifically between carbon atoms 1 and 2 in the ring." [] synonym: "glycals" RELATED [ChEBI:] xref: Wikipedia:Glycal "Wikipedia" is_a: CHEBI:47985 is_a: CHEBI:22558 [Term] id: CHEBI:33926 name: dialdose def: "Monosaccharides containing two (potential) aldehydic carbonyl groups." [] synonym: "dialdoses" RELATED [ChEBI:] synonym: "dialdose" EXACT [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:16222 name: D-galacto-hexodialdose alt_id: CHEBI:12930 alt_id: CHEBI:4131 alt_id: CHEBI:20945 alt_id: CHEBI:57686 def: "A dialdose that has formula C6H10O6." [] synonym: "D-galacto-hexodialdose" EXACT [UniProt:] synonym: "D-galacto-Hexodialdose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=VYPPEYAOCURAAE-GUCUJZIJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2440950 "Beilstein Registry Number" xref: KEGG COMPOUND:C03269 "KEGG COMPOUND" is_a: CHEBI:33926 [Term] id: CHEBI:64436 name: arugosin def: "An organooxygen compound that derived from a prenylated phenolic polyketide originally isolated from Aspergillus rugulosus." [] synonym: "arugosins" RELATED [ChEBI:] is_a: CHEBI:36963 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64440 name: arugosin A def: "An arugosin that is benzophenone which is substituted by one 3,3-dimethylallyl, one 3,3-dimethylallyloxy, one methyl, one formyl and three hydroxy groups, or the corresponding lactol." [] xref: CiteXplore:21658102 "PubMed citation" is_a: CHEBI:64436 [Term] id: CHEBI:37863 name: chalcoperoxol is_a: CHEBI:36962 [Term] id: CHEBI:37864 name: thioperoxol synonym: "organic thiohydroperoxides" RELATED [ChEBI:] synonym: "thioperoxols" RELATED [ChEBI:] synonym: "thioperoxols" EXACT IUPAC_NAME [IUPAC:] synonym: "thiohydroperoxides" RELATED [IUPAC:] synonym: "thioperoxol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37863 [Term] id: CHEBI:37865 name: OS-thioperoxol is_a: CHEBI:37864 [Term] id: CHEBI:52465 name: organochalcogenate def: "A compound of the general formula M-ER where E is a chalcogen and R is an organyl group." [] synonym: "organochalcogenates" RELATED [ChEBI:] synonym: "chalcogenate" RELATED [ChEBI:] synonym: "organo-chalcogenate" RELATED [ChEBI:] is_a: CHEBI:36962 [Term] id: CHEBI:52468 name: organotellurate def: "A compound of the general formula M-TeR where R is an organyl group" [] synonym: "organotellurates" RELATED [ChEBI:] synonym: "tellurates" RELATED [ChEBI:] synonym: "organo-tellurates" RELATED [ChEBI:] is_a: CHEBI:52465 [Term] id: CHEBI:52467 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](TePh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenyltelluryl group." [] synonym: "(benzenetellurolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NTeU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N.2C10H15.C6H6Te.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPDSIHOQFFKKDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52468 is_a: CHEBI:37587 [Term] id: CHEBI:33653 name: aliphatic compound def: "Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds." [] synonym: "aliphatic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 [Term] id: CHEBI:33654 name: alicyclic compound def: "An aliphatic compound having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." [] synonym: "alicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33653 is_a: CHEBI:33598 [Term] id: CHEBI:23493 name: cyclopentanes def: "Cyclopentane and its derivatives formed by substitution." [] is_a: CHEBI:33654 [Term] id: CHEBI:41476 name: 1-methylcyclopentanecarboxylic acid def: "A cyclopentane that has formula C7H12O2." [] synonym: "1-METHYL-1-CARBOXY-CYCLOPENTANE" RELATED [PDBeChem:] synonym: "1-methylcyclopentanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CC1(CCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=MNIBBVOEXUQHFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5217-05-0 "CAS Registry Number" xref: PDBeChem:CCM "PDBeChem" xref: Beilstein:2205446 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5217-05-0 "CAS Registry Number" is_a: CHEBI:23493 [Term] id: CHEBI:51454 name: cyclopropanes def: "Cyclopropane and its derivatives formed by substitution." [] is_a: CHEBI:33654 [Term] id: CHEBI:51455 name: cyclopropenes def: "Cyclopropene and its derivatives formed by substitution." [] is_a: CHEBI:33654 [Term] id: CHEBI:33832 name: organic cyclic compound synonym: "organic cyclic compounds" RELATED [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:33598 name: carbocyclic compound def: "A cyclic compound in which all of the ring members are carbon atoms." [] synonym: "carbocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "carbocycle" RELATED [ChEBI:] synonym: "carbocyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33597 is_a: CHEBI:33832 [Term] id: CHEBI:33836 name: benzenoid aromatic compound synonym: "benzenoid aromatic compounds" RELATED [ChEBI:] synonym: "benzenoid compound" RELATED [ChEBI:] is_a: CHEBI:33659 is_a: CHEBI:33598 [Term] id: CHEBI:22888 name: biphenyls def: "Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond." [] is_a: CHEBI:33836 is_a: CHEBI:64459 [Term] id: CHEBI:22496 name: aminobiphenyl is_a: CHEBI:22888 [Term] id: CHEBI:29010 name: 2'-aminobiphenyl-2,3-diol alt_id: CHEBI:19233 alt_id: CHEBI:834 def: "An aminobiphenyl that has formula C12H11NO2." [] synonym: "2'-amino-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Aminobiphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1-c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPDDFIBFWKUENN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8621165 "Beilstein Registry Number" xref: ChEBI:c0445 "UM-BBD compID" xref: KEGG COMPOUND:C08061 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16205 is_a: CHEBI:22496 [Term] id: CHEBI:1784 name: biphenyl-4-amine def: "An aminobiphenyl that has formula C12H11N." [] synonym: "paraaminodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-aminodiphenyl" RELATED [ChemIDplus:] synonym: "p-xenylamine" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-Aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "biphenyl-4-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "p-biphenylamine" RELATED [ChemIDplus:] synonym: "4-amino-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "4-biphenylamine" RELATED [ChemIDplus:] synonym: "p-phenylaniline" RELATED [NIST Chemistry WebBook:] synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:386533 "Beilstein Registry Number" xref: KEGG COMPOUND:92-67-1 "CAS Registry Number" xref: ChemIDplus:92-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:92-67-1 "CAS Registry Number" xref: Gmelin:365629 "Gmelin Registry Number" xref: ChEMBL:162770 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10998 "KEGG COMPOUND" is_a: CHEBI:22496 [Term] id: CHEBI:35435 name: 4'-aminobiphenyl-4-ol def: "An aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'." [] synonym: "4'-amino-4-biphenylol" RELATED [ChemIDplus:] synonym: "4-amino-4'-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "4-amino-4'-hydroxybiphenol" RELATED [ChemIDplus:] synonym: "4'-amino-[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZZZAFQKXTFKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1204-79-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 is_a: CHEBI:22496 [Term] id: CHEBI:17097 name: biphenyl alt_id: CHEBI:3113 alt_id: CHEBI:13909 alt_id: CHEBI:22887 alt_id: CHEBI:41238 def: "A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond." [] synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Diphenyl" RELATED [KEGG COMPOUND:] synonym: "1,1'-Biphenyl" RELATED [KEGG COMPOUND:] synonym: "Phenylbenzene" RELATED [KEGG COMPOUND:] synonym: "Biphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21337247 "PubMed citation" xref: CiteXplore:21575716 "PubMed citation" xref: ChEMBL:113725 "ChEMBL COMPOUND" xref: Beilstein:1634058 "Beilstein Registry Number" xref: Reaxys:1634058 "Reaxys Registry Number" xref: NIST Chemistry WebBook:92-52-4 "CAS Registry Number" xref: Wikipedia:Biphenyl "Wikipedia" xref: Gmelin:3808 "Gmelin Registry Number" xref: ChemIDplus:92-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C06588 "KEGG COMPOUND" xref: KEGG COMPOUND:92-52-4 "CAS Registry Number" xref: UM-BBD:c0371 "UM-BBD compID" xref: PDBeChem:BNL "PDBeChem" relationship: has_role CHEBI:24127 is_a: CHEBI:22888 [Term] id: CHEBI:24681 name: hydroxybiphenyls is_a: CHEBI:22888 [Term] id: CHEBI:28517 name: biphenyl-2,2',3-triol alt_id: CHEBI:852 alt_id: CHEBI:19276 def: "A hydroxybiphenyl that has formula C12H10O3." [] synonym: "2,2',3-biphenyltriol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2,2',3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-hydroxyphenyl)catechol" RELATED [ChemIDplus:] synonym: "2,2',3-Trihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1O)-c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=USBNIYMZDQVDSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91368-55-7 "CAS Registry Number" xref: Beilstein:2581185 "Beilstein Registry Number" xref: KEGG COMPOUND:C03569 "KEGG COMPOUND" xref: ChEBI:c0040 "UM-BBD compID" is_a: CHEBI:24681 [Term] id: CHEBI:28970 name: biphenyl-2,2'-diol alt_id: CHEBI:19282 alt_id: CHEBI:856 def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "[1,1'-biphenyl]-2,2'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "o,o'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-dihydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-diphenol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dihydroxy-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-biphenol" RELATED [ChemIDplus:] synonym: "2,2'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMHDGJOMLMDPJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:51261 "Gmelin Registry Number" xref: ChEMBL:404944 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:1806-29-7 "CAS Registry Number" xref: ChemIDplus:1806-29-7 "CAS Registry Number" xref: ChemIDplus:1638363 "Beilstein Registry Number" xref: KEGG COMPOUND:C03209 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:16205 name: biphenyl-2,3-diol alt_id: CHEBI:3114 alt_id: CHEBI:13910 alt_id: CHEBI:19321 alt_id: CHEBI:41216 alt_id: CHEBI:11428 def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-biphenyldiol" RELATED [ChemIDplus:] synonym: "(1,1'-biphenyl)-2,3-diol" RELATED [ChemIDplus:] synonym: "Biphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "2,3-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-Phenylcatechol" RELATED [KEGG COMPOUND:] synonym: "BIPHENYL-2,3-DIOL" EXACT [PDBeChem:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(-c2ccccc2)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKOQAAJBYBTSBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1133-63-7 "CAS Registry Number" xref: Beilstein:1869593 "Beilstein Registry Number" xref: KEGG COMPOUND:1133-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C02526 "KEGG COMPOUND" xref: ChEBI:c0373 "UM-BBD compID" xref: PDBeChem:BPY "PDBeChem" is_a: CHEBI:24681 [Term] id: CHEBI:17043 name: biphenyl-2-ol alt_id: CHEBI:19629 alt_id: CHEBI:11591 alt_id: CHEBI:1146 def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o-diphenylol" RELATED [ChemIDplus:] synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "o-phenylphenol" RELATED [ChemIDplus:] synonym: "2-Biphenylol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:278507 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:90-43-7 "CAS Registry Number" xref: ChEBI:c0269 "UM-BBD compID" xref: ChemIDplus:90-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C02499 "KEGG COMPOUND" xref: KEGG COMPOUND:90-43-7 "CAS Registry Number" is_a: CHEBI:24681 [Term] id: CHEBI:24680 name: hydroxybiphenyl is_a: CHEBI:24681 [Term] id: CHEBI:34367 name: biphenyl-4,4'-diol def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "4,4'-Biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "DOD" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-dihydroxybiphenyl" RELATED [ChemIDplus:] synonym: "4,4'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dioxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCCBEIPGXKNHFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14297 "KEGG COMPOUND" xref: ChemIDplus:92-88-6 "CAS Registry Number" xref: NIST Chemistry WebBook:92-88-6 "CAS Registry Number" xref: ChEMBL:217021 "ChEMBL COMPOUND" xref: KEGG COMPOUND:92-88-6 "CAS Registry Number" is_a: CHEBI:24681 [Term] id: CHEBI:34422 name: biphenyl-4-ol def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "4-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "p-phenylphenol" RELATED [ChemIDplus:] synonym: "p-biphenylol" RELATED [ChemIDplus:] synonym: "para-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "4-biphenylol" RELATED [ChemIDplus:] synonym: "4-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "p-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "para-phenylphenol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "4-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "4-diphenylol" RELATED [ChemIDplus:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXVFYQXJAXKLAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:92-69-3 "CAS Registry Number" xref: ChemIDplus:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C14224 "KEGG COMPOUND" xref: ChEMBL:216940 "ChEMBL COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:34338 name: biphenyl-3-ol def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "3-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "3-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "3-biphenylol" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "biphenyl-3-ol" EXACT [ChemIDplus:] synonym: "[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "m-hydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "m-phenylphenol" RELATED [ChemIDplus:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBXYXCRCOKCZIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1907938 "Beilstein Registry Number" xref: Gmelin:2309245 "Gmelin Registry Number" xref: ChEMBL:303542 "ChEMBL COMPOUND" xref: ChemIDplus:580-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:580-51-8 "CAS Registry Number" xref: KEGG COMPOUND:580-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C14342 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:19280 name: 2,2'-biphenyldimethanol def: "A biphenyl that has formula C14H14O2." [] synonym: "2,2'-biphenyldimethanol" EXACT [UM-BBD:] synonym: "[1,1'-biphenyl]-2,2'-diyldimethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-bis(hydroxymethyl)biphenyl" RELATED [UM-BBD:] synonym: "C14H14O2" RELATED FORMULA [ChEBI:] synonym: "OCc1ccccc1-c1ccccc1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMJANTUJQGSEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1963867 "Beilstein Registry Number" xref: Gmelin:1129316 "Gmelin Registry Number" xref: ChEBI:c0513 "UM-BBD compID" is_a: CHEBI:22888 [Term] id: CHEBI:52069 name: 3,5-dihydroxybiphenyl def: "A biphenyl that has formula C12H10O2." [] synonym: "biphenyl-3,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UAVUNEWOYVVSEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1867112 "Beilstein Registry Number" is_a: CHEBI:22888 [Term] id: CHEBI:25961 name: phenanthrenes relationship: has_role CHEBI:35703 is_a: CHEBI:33836 is_a: CHEBI:38032 [Term] id: CHEBI:27753 name: 1-methoxyphenanthrene alt_id: CHEBI:19058 alt_id: CHEBI:638 def: "A phenanthrene that has formula C15H12O." [] synonym: "methyl 1-phenanthryl ether" RELATED [IUPAC:] synonym: "1-methoxyphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methoxyphenanthrene" EXACT [KEGG COMPOUND:] synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ONMKCYMMGBIVPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1956592 "Beilstein Registry Number" xref: UM-BBD:c0451 "UM-BBD compID" xref: KEGG COMPOUND:C11433 "KEGG COMPOUND" xref: KEGG COMPOUND:834-99-1 "CAS Registry Number" is_a: CHEBI:25961 [Term] id: CHEBI:37454 name: 9,10-phenanthroquinone alt_id: CHEBI:2330 alt_id: CHEBI:20817 def: "A phenanthrene that has formula C14H8O2." [] synonym: "phenanthrene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-phenanthrenequinone" RELATED [UM-BBD:] synonym: "9,10-Phenanthroquinone" EXACT [KEGG COMPOUND:] synonym: "Phenanthraquinone" RELATED [KEGG COMPOUND:] synonym: "9,10-Phenanthrenedione" RELATED [KEGG COMPOUND:] synonym: "Phenanthrenequinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYVYAPXYZVYDHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:84-11-7 "CAS Registry Number" xref: Beilstein:608838 "Beilstein Registry Number" xref: ChEMBL:177749 "ChEMBL COMPOUND" xref: ChemIDplus:84-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03243 "KEGG COMPOUND" xref: KEGG COMPOUND:84-11-7 "CAS Registry Number" xref: UM-BBD:c0511 "UM-BBD compID" is_a: CHEBI:25961 [Term] id: CHEBI:23738 name: dihydrophenanthrenediol synonym: "dihydrophenanthrenediols" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 [Term] id: CHEBI:37464 name: 3,4-dihydrophenanthrene-3,4-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "3,4-dihydro-3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene-3,4-dihydrodiol" RELATED [ChemIDplus:] synonym: "3,4-dihydromorphol" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2ccc3ccccc3c2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20057-09-4 "CAS Registry Number" is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:16760 [Term] id: CHEBI:27051 name: trans-3,4-dihydrophenanthrene-3,4-diol synonym: "trans-3,4-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-trans-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: UM-BBD:c0495 "UM-BBD compID" is_a: CHEBI:37464 [Term] id: CHEBI:37467 name: (3S,4S)-3,4-dihydrophenanthrene-3,4-diol def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3S,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-GXTWGEPZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5264942 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:37468 is_a: CHEBI:27051 [Term] id: CHEBI:37468 name: (3R,4R)-3,4-dihydrophenanthrene-3,4-diol def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-OCCSQVGLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1912841 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:37467 is_a: CHEBI:27051 [Term] id: CHEBI:23286 name: cis-3,4-dihydrophenanthrene-3,4-diol synonym: "cis-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-cis-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "cis-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "rel-(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3,4-dihydrophenanthrene-3,4-diol" EXACT [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: UM-BBD:c0434 "UM-BBD compID" xref: Beilstein:4679676 "Beilstein Registry Number" is_a: CHEBI:37464 [Term] id: CHEBI:37465 name: (3R,4S)-3,4-dihydrophenanthrene-3,4-diol def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3R,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-TZMCWYRMSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8143929 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:15386 is_a: CHEBI:23286 [Term] id: CHEBI:15386 name: (3S,4R)-3,4-dihydrophenanthrene-3,4-diol alt_id: CHEBI:54 alt_id: CHEBI:10751 def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(+)-cis-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol" RELATED [KEGG COMPOUND:] synonym: "cis-3,4-Dihydroxy-3,4-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1912842 "Beilstein Registry Number" xref: Beilstein:5264943 "Beilstein Registry Number" xref: KEGG COMPOUND:C04468 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:37465 is_a: CHEBI:23286 [Term] id: CHEBI:37469 name: 9,10-dihydrophenanthrene-9,10-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:566794 "Gmelin Registry Number" xref: Beilstein:2332681 "Beilstein Registry Number" is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:20814 [Term] id: CHEBI:37470 name: trans-9,10-dihydrophenanthrene-9,10-diol synonym: "(E)-9,10-dihydroxy-9,10-dihydrophenanthrene" RELATED [ChemIDplus:] synonym: "rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9,10-dihydro-9,10-phenanthrenediol" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3204737 "Beilstein Registry Number" xref: NIST Chemistry WebBook:572-41-8 "CAS Registry Number" xref: ChemIDplus:572-41-8 "CAS Registry Number" is_a: CHEBI:37469 [Term] id: CHEBI:28951 name: (9S,10S)-9,10-dihydrophenanthrene-9,10-diol alt_id: CHEBI:27065 alt_id: CHEBI:10718 def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9S,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-9(S),10(S)-Dihydrodiolphenanthrene" RELATED [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5743771 "Beilstein Registry Number" xref: Beilstein:2215123 "Beilstein Registry Number" xref: UM-BBD:c0453 "UM-BBD compID" xref: KEGG COMPOUND:C11428 "KEGG COMPOUND" is_a: CHEBI:37470 relationship: is_enantiomer_of CHEBI:27066 [Term] id: CHEBI:27066 name: (9R,10R)-9,10-dihydrophenanthrene-9,10-diol def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-9R,10R-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5743772 "Beilstein Registry Number" xref: Beilstein:2053335 "Beilstein Registry Number" xref: UM-BBD:c0534 "UM-BBD compID" is_a: CHEBI:37470 relationship: is_enantiomer_of CHEBI:28951 [Term] id: CHEBI:37471 name: cis-9,10-dihydrophenanthrene-9,10-diol def: "A 9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9R,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-OKILXGFUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2053334 "Beilstein Registry Number" is_a: CHEBI:37469 [Term] id: CHEBI:37475 name: 1,2-dihydrophenanthrene-1,2-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2c(ccc3ccccc23)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:37452 [Term] id: CHEBI:27038 name: trans-1,2-dihydrophenanthrene-1,2-diol synonym: "trans-1,2-dihydro-1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-trans-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "trans-1,2-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydroxy-1,2-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: UM-BBD:c0497 "UM-BBD compID" xref: Beilstein:3950919 "Beilstein Registry Number" is_a: CHEBI:37475 [Term] id: CHEBI:37472 name: (1S,2S)-1,2-dihydrophenanthrene-1,2-diol def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1S,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-KBPBESRZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1876675 "Beilstein Registry Number" is_a: CHEBI:27038 relationship: is_enantiomer_of CHEBI:37473 [Term] id: CHEBI:37473 name: (1R,2R)-1,2-dihydrophenanthrene-1,2-diol def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3133379 "Beilstein Registry Number" is_a: CHEBI:27038 relationship: is_enantiomer_of CHEBI:37472 [Term] id: CHEBI:37474 name: cis-1,2-dihydrophenanthrene-1,2-diol synonym: "rel-(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37475 [Term] id: CHEBI:37476 name: (1R,2S)-1,2-dihydrophenanthrene-1,2-diol def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-UONOGXRCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37474 relationship: is_enantiomer_of CHEBI:37477 [Term] id: CHEBI:37477 name: (1S,2R)-1,2-dihydrophenanthrene-1,2-diol def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1S,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37474 relationship: is_enantiomer_of CHEBI:37476 [Term] id: CHEBI:23759 name: dihydrophenanthrene is_a: CHEBI:25961 [Term] id: CHEBI:28678 name: 7-methoxy-9,10-dihydrophenanthrene-2,5-diol alt_id: CHEBI:20279 alt_id: CHEBI:1756 def: "A dihydrophenanthrene that has formula C15H14O3." [] synonym: "7-methoxy-9,10-dihydrophenanthrene-2,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDKDIPDDUFMMMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:520524 "ChEMBL COMPOUND" xref: Beilstein:3550936 "Beilstein Registry Number" xref: KEGG COMPOUND:87530-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C10257 "KEGG COMPOUND" is_a: CHEBI:23759 [Term] id: CHEBI:37453 name: phenanthrenediol alt_id: CHEBI:25960 alt_id: CHEBI:23785 synonym: "phenanthrenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 [Term] id: CHEBI:16760 name: phenanthrene-3,4-diol alt_id: CHEBI:8053 alt_id: CHEBI:14776 alt_id: CHEBI:19887 alt_id: CHEBI:25954 def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "Morphol" RELATED [ChemIDplus:] synonym: "3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "phenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenanthrene-3,4-diol" EXACT [KEGG COMPOUND:] synonym: "3,4-Dihydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "C14H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccc3ccccc3c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLZZZVKAURTHCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2266540 "Beilstein Registry Number" xref: KEGG COMPOUND:C03164 "KEGG COMPOUND" xref: UM-BBD:c0435 "UM-BBD compID" xref: ChemIDplus:478-71-7 "CAS Registry Number" is_a: CHEBI:37453 [Term] id: CHEBI:37452 name: phenanthrene-1,2-diol alt_id: CHEBI:37428 alt_id: CHEBI:18897 def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNMUTKMLCMUDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2579683 "Beilstein Registry Number" xref: UM-BBD:c0546 "UM-BBD compID" is_a: CHEBI:37453 [Term] id: CHEBI:20814 name: phenanthrene-9,10-diol def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "phenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "9,10-phenanthrenediol" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODUSUXJNDWKJKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:604-84-2 "CAS Registry Number" xref: ChemIDplus:604-84-2 "CAS Registry Number" xref: UM-BBD:c0541 "UM-BBD compID" xref: ChemIDplus:2370333 "Beilstein Registry Number" is_a: CHEBI:37453 [Term] id: CHEBI:35860 name: 1-methylphenanthrene def: "A phenanthrene that has formula C15H12." [] synonym: "1-methylphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOWJXOHBNXRUOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:832-69-9 "CAS Registry Number" xref: ChemIDplus:832-69-9 "CAS Registry Number" xref: Beilstein:1861851 "Beilstein Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:25961 [Term] id: CHEBI:25477 name: naphthalenes is_a: CHEBI:36785 is_a: CHEBI:33836 [Term] id: CHEBI:23034 name: carboxynaphthalene is_a: CHEBI:25477 [Term] id: CHEBI:18891 name: 1,2-dihydroxy-8-carboxynaphthalene is_a: CHEBI:23034 [Term] id: CHEBI:23268 name: cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene is_a: CHEBI:23034 [Term] id: CHEBI:24721 name: hydroxymethylnaphthalene is_a: CHEBI:25477 [Term] id: CHEBI:18890 name: 1,2-dihydroxy-7-hydroxymethylnaphthalene is_a: CHEBI:24721 relationship: has_functional_parent CHEBI:27615 [Term] id: CHEBI:38138 name: naphthylmethanol is_a: CHEBI:24721 [Term] id: CHEBI:38137 name: (1-naphthyl)methanol alt_id: CHEBI:34092 alt_id: CHEBI:19054 def: "A naphthylmethanol that has formula C11H10O." [] synonym: "1-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthylmethyl alcohol" RELATED [ChemIDplus:] synonym: "naphthalene-1-methanol" RELATED [ChemIDplus:] synonym: "(naphthalen-1-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-menaphthyl alcohol" RELATED [ChemIDplus:] synonym: "1-Naphthalenemethanol" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLNHHSDYFYZNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4780-79-4 "CAS Registry Number" xref: ChemIDplus:4780-79-4 "CAS Registry Number" xref: ChemIDplus:2042532 "Beilstein Registry Number" xref: ChEMBL:353231 "ChEMBL COMPOUND" xref: KEGG COMPOUND:4780-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C14089 "KEGG COMPOUND" xref: UM-BBD:c0720 "UM-BBD compID" is_a: CHEBI:38138 [Term] id: CHEBI:27615 name: (2-naphthyl)methanol alt_id: CHEBI:173 alt_id: CHEBI:19650 alt_id: CHEBI:18528 def: "A naphthylmethanol that has formula C11H10O." [] synonym: "(naphthalen-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalen-2-yl-methanol" RELATED [UM-BBD:] synonym: "2-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "2-Naphthalenemethanol" RELATED [KEGG COMPOUND:] synonym: "(2-Naphthyl)methanol" EXACT [KEGG COMPOUND:] synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFGWMAAZYZSWMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1592-38-7 "CAS Registry Number" xref: ChEMBL:353240 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02909 "KEGG COMPOUND" xref: KEGG COMPOUND:1592-38-7 "CAS Registry Number" xref: UM-BBD:c0700 "UM-BBD compID" xref: NIST Chemistry WebBook:1592-38-7 "CAS Registry Number" is_a: CHEBI:38138 [Term] id: CHEBI:25324 name: methylnaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:25479 name: naphthalenone is_a: CHEBI:25477 [Term] id: CHEBI:29110 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one alt_id: CHEBI:68 alt_id: CHEBI:18463 alt_id: CHEBI:11086 def: "A naphthalenone that has formula C17H25NO3." [] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bunolol" RELATED [ChemIDplus:] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [KEGG COMPOUND:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChEBI:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27591-01-1 "CAS Registry Number" xref: Beilstein:1887243 "Beilstein Registry Number" xref: ChEMBL:200968 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C04883 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:58612 is_a: CHEBI:25479 [Term] id: CHEBI:38034 name: aminonaphthalene synonym: "aminonaphthalenes" RELATED [ChEBI:] is_a: CHEBI:25477 [Term] id: CHEBI:51907 name: dansyl chloride def: "An aminonaphthalene that has formula C12H12ClNO2S." [] synonym: "5-(dimethylamino)naphthalene-1-sulfonyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(dimethylamino)-1-naphthalenesulfonyl chloride" RELATED [ChemIDplus:] synonym: "5-dimethylaminonaphthalene-1-sulphonyl chloride" RELATED [ChemIDplus:] synonym: "1-dimethylaminonaphthalene-5-sulfonyl chloride" RELATED [ChemIDplus:] synonym: "1-chlorosulfonyl-5-dimethylaminonaphthalene" RELATED [ChemIDplus:] synonym: "DNS chloride" RELATED [ChemIDplus:] synonym: "C12H12ClNO2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPDXVDYUQZHFPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2217205 "Beilstein Registry Number" xref: ChemIDplus:605-65-2 "CAS Registry Number" xref: Gmelin:535473 "Gmelin Registry Number" is_a: CHEBI:38034 [Term] id: CHEBI:51908 name: dansyl group synonym: "[5-(dimethylamino)naphthalen-1-yl](dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[5-(dimethylamino)-1-naphthyl](dioxido)-lambda(6)-sulfanyl" RELATED [IUPAC:] synonym: "C12H12NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 relationship: is_substituent_group_from CHEBI:51907 [Term] id: CHEBI:51910 name: 2-acyl-6-dimethylaminonaphthalene def: "A naphthalene with an acyl group at poition 2 and an amino function (either substituted or unsubstituted) at poition 6." [] synonym: "6-dimethylamino-2-acylnaphthalene" RELATED [ChEBI:] synonym: "2-dimethylamino-6-acylnaphthalene" RELATED [ChEBI:] synonym: "2-dimethylamino-6-acylnaphthalenes" RELATED [ChEBI:] synonym: "C13H12NOR" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2cc(ccc2c1)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38034 [Term] id: CHEBI:51909 name: 2-propionyl-6-dimethylaminonaphthalene def: "A 2-acyl-6-dimethylaminonaphthalene that has formula C15H17NO." [] synonym: "6-propionyl-2-dimethylaminonaphthalene" RELATED [ChemIDplus:] synonym: "1-(6-(dimethylamino)-2-naphthalenyl)-1-propanone" RELATED [ChemIDplus:] synonym: "PRODAN" RELATED [ChEBI:] synonym: "1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17NO" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccc2cc(ccc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPPQGYCZBNURDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2723587 "Beilstein Registry Number" xref: ChemIDplus:70504-01-7 "CAS Registry Number" is_a: CHEBI:51910 [Term] id: CHEBI:51932 name: cascade blue def: "An aminonaphthalene that has formula C33H40N3." [] synonym: "N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "CI Pigment Blue 1" RELATED [ChEBI:] synonym: "C33H40N3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZPLANDPABRVHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1325-87-7 "CAS Registry Number" is_a: CHEBI:38034 relationship: has_role CHEBI:51217 [Term] id: CHEBI:48549 name: tolrestat alt_id: CHEBI:9621 alt_id: CHEBI:46009 def: "A naphthalene that has formula C16H14F3NO3S." [] synonym: "N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Alredase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "tolrestat" RELATED INN [ChemIDplus:] synonym: "tolrestatum" RELATED INN [ChemIDplus:] synonym: "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine" RELATED [ChemIDplus:] synonym: "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine" RELATED [IUPAC:] synonym: "Tolrestat" EXACT [KEGG COMPOUND:] synonym: "TOLRESTAT" EXACT [PDBeChem:] synonym: "C16H14F3NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)" RELATED InChI [ChEBI:] synonym: "InChIKey=LUBHDINQXIHVLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:102084 "ChEMBL COMPOUND" xref: ChemIDplus:82964-04-3 "CAS Registry Number" xref: KEGG DRUG:D02323 "KEGG DRUG" xref: Patent:EP59596 "Patent" xref: Wikipedia:Tolrestat "Wikipedia" xref: Beilstein:4208277 "Beilstein Registry Number" xref: DrugBank:DB02383 "DrugBank" xref: KEGG COMPOUND:C01621 "KEGG COMPOUND" xref: KEGG COMPOUND:82964-04-3 "CAS Registry Number" xref: PDBeChem:TOL "PDBeChem" relationship: has_role CHEBI:48550 is_a: CHEBI:25477 [Term] id: CHEBI:48850 name: alkyloxynaphthalene is_a: CHEBI:25477 [Term] id: CHEBI:48851 name: methoxynaphthalene is_a: CHEBI:48850 [Term] id: CHEBI:50862 name: azinomycin B def: "A naphthalene that has formula C31H33N3O11." [] synonym: "(1S)-2-{[(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-{[(1Z)-1-(hydroxymethylidene)-2-oxopropyl]amino}-2-oxoethyl]amino}-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H33N3O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[N@@]1\\C([C@@H](OC(C)=O)[C@@H]2O)=C(\\NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@]1(C)CO1)C(=O)N\\C(=C/O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIKVYJOCQXXRSJ-BHUJXPEISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9537192 "Beilstein Registry Number" is_a: CHEBI:25477 [Term] id: CHEBI:22712 name: benzenes is_a: CHEBI:33836 [Term] id: CHEBI:25235 name: monomethoxybenzene def: "Compounds containing a benzene skeleton substituted with one methoxy group." [] synonym: "monomethoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:22712 is_a: CHEBI:51683 [Term] id: CHEBI:16579 name: anisole alt_id: CHEBI:22564 alt_id: CHEBI:13835 alt_id: CHEBI:2736 def: "A monomethoxybenzene that has formula C7H8O." [] synonym: "anisole" EXACT IUPAC_NAME [IUPAC:] synonym: "Anisol" RELATED [NIST Chemistry WebBook:] synonym: "Phenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "Anisole" EXACT [KEGG COMPOUND:] synonym: "Methyl phenyl ether" RELATED [KEGG COMPOUND:] synonym: "Methoxybenzene" RELATED [KEGG COMPOUND:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2964 "Gmelin Registry Number" xref: Beilstein:506892 "Beilstein Registry Number" xref: NIST Chemistry WebBook:100-66-3 "CAS Registry Number" xref: ChEMBL:116895 "ChEMBL COMPOUND" xref: ChemIDplus:100-66-3 "CAS Registry Number" xref: KEGG COMPOUND:100-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C01403 "KEGG COMPOUND" is_a: CHEBI:25235 [Term] id: CHEBI:48726 name: nitroanisoles is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:16579 [Term] id: CHEBI:48721 name: nitroanisole synonym: "nitroanisoles" RELATED [ChEBI:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:48726 [Term] id: CHEBI:1911 name: 4-nitroanisole def: "A nitroanisole that has formula C7H7NO3." [] synonym: "1-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitroanisole" EXACT [KEGG COMPOUND:] synonym: "p-Nitroanisole" RELATED [KEGG COMPOUND:] synonym: "4-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitrophenyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "p-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BNUHAJGCKIQFGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:100-17-4 "CAS Registry Number" xref: Beilstein:1865361 "Beilstein Registry Number" xref: KEGG COMPOUND:C07555 "KEGG COMPOUND" xref: ChemIDplus:100-17-4 "CAS Registry Number" xref: ChEMBL:190318 "ChEMBL COMPOUND" is_a: CHEBI:48721 [Term] id: CHEBI:48976 name: substituted 4-nitroanisole synonym: "substituted 4-nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48971 relationship: has_functional_parent CHEBI:1911 [Term] id: CHEBI:48722 name: 2-nitroanisole def: "A nitroanisole that has formula C7H7NO3." [] synonym: "o-Nitrophenyl methyl ether" RELATED [ChemIDplus:] synonym: "1-Nitro-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Nitroanisole" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFBYEGUGFPZCNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:377228 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:91-23-6 "CAS Registry Number" xref: Beilstein:1868032 "Beilstein Registry Number" xref: ChemIDplus:91-23-6 "CAS Registry Number" is_a: CHEBI:48721 [Term] id: CHEBI:48727 name: substituted 2-nitroanisole synonym: "substituted 2-nitroanisoles" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:48722 is_a: CHEBI:48971 [Term] id: CHEBI:48639 name: N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline def: "A substituted 2-nitroanisole that has formula C9H12N2O4." [] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "2-[(4-methoxy-3-nitrophenyl)amino]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGANLZMZHWJPFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 [Term] id: CHEBI:48640 name: N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline def: "A substituted 2-nitroanisole that has formula C10H14N2O4." [] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "3-[(4-methoxy-3-nitrophenyl)amino]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTHZXDQMYZKRAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 [Term] id: CHEBI:48972 name: 3-nitroanisole def: "A nitroanisole that has formula C7H7NO3." [] synonym: "3-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "Methyl m-nitrophenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "m-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "1-methoxy-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Nitroanisole" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGYFINWERLNPHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1865326 "Beilstein Registry Number" xref: ChemIDplus:555-03-3 "CAS Registry Number" xref: NIST Chemistry WebBook:555-03-3 "CAS Registry Number" is_a: CHEBI:48721 [Term] id: CHEBI:48974 name: substituted 3-nitroanisole synonym: "substituted 3-nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48971 relationship: has_functional_parent CHEBI:48972 [Term] id: CHEBI:48971 name: substituted nitroanisole synonym: "substituted nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48726 [Term] id: CHEBI:27024 name: toluenes is_a: CHEBI:22712 [Term] id: CHEBI:22531 name: aminotoluene is_a: CHEBI:27024 [Term] id: CHEBI:19332 name: 2,4,6-triaminotoluene def: "An aminotoluene that has formula C7H11N3." [] synonym: "Toluene-2,4,6-triyltriamine" RELATED [ChemIDplus:] synonym: "2-methylbenzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11N3" RELATED FORMULA [UM-BBD:] synonym: "Cc1c(N)cc(N)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYDRNPOEMZZTPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88-02-8 "CAS Registry Number" xref: ChEBI:c0482 "UM-BBD compID" is_a: CHEBI:22531 [Term] id: CHEBI:19341 name: 2,4-diamino-6-hydroxylaminotoluene is_a: CHEBI:22531 [Term] id: CHEBI:37825 name: p-toluidine def: "An aminotoluene that has formula C7H9N." [] synonym: "p-Tolylamine" RELATED [ChEBI:] synonym: "4-Methylbenzenamine" RELATED [ChEBI:] synonym: "4-Toluidine" RELATED [ChemIDplus:] synonym: "4-Aminotoluene" RELATED [ChemIDplus:] synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Methylbenzenamine" RELATED [ChemIDplus:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZXMPPFPUUCRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106-49-0 "CAS Registry Number" xref: ChemIDplus:106-49-0 "CAS Registry Number" xref: Beilstein:471281 "Beilstein Registry Number" xref: ChEMBL:190106 "ChEMBL COMPOUND" is_a: CHEBI:22531 [Term] id: CHEBI:22683 name: azoxytoluene is_a: CHEBI:27024 [Term] id: CHEBI:19279 name: 2,2',6,6'-tetranitro-4,4'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:19328 name: 2,4',6,6'-tetranitro-4,2'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:20260 name: 4,4',6,6'-tetranitro-2,2'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:24751 name: hydroxytoluene is_a: CHEBI:27024 [Term] id: CHEBI:27119 name: trihydroxytoluene is_a: CHEBI:24751 [Term] id: CHEBI:17185 name: 2,3,5-trihydroxytoluene alt_id: CHEBI:866 alt_id: CHEBI:11410 alt_id: CHEBI:19299 def: "A trihydroxytoluene that has formula C7H8O3." [] synonym: "6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylbenzene-1,2,4-triol" RELATED [ChemIDplus:] synonym: "2,3,5-Trihydroxytoluene" EXACT [KEGG COMPOUND:] synonym: "C7H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GIGNQZIJYUEWTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:767-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03338 "KEGG COMPOUND" xref: ChEBI:c0156 "UM-BBD compID" is_a: CHEBI:27119 [Term] id: CHEBI:19336 name: 2,4,6-trihydroxytoluene def: "A trihydroxytoluene that has formula C7H8O3." [] synonym: "2-methylbenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-1,3,5-benzenetriol" RELATED [NIST Chemistry WebBook:] synonym: "toluene-2,4,6-triol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylphloroglucinol" RELATED [ChemIDplus:] synonym: "2,4,6-trihydroxytoluene" EXACT [UM-BBD:] synonym: "C7H8O3" RELATED FORMULA [ChEBI:] synonym: "Cc1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHYZRNTQNPLFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:88-03-9 "CAS Registry Number" xref: UM-BBD:c0510 "UM-BBD compID" xref: NIST Chemistry WebBook:88-03-9 "CAS Registry Number" is_a: CHEBI:27119 [Term] id: CHEBI:25566 name: nitrotoluene is_a: CHEBI:27024 is_a: CHEBI:35716 [Term] id: CHEBI:20461 name: 4-nitrotoluenes is_a: CHEBI:25566 [Term] id: CHEBI:35227 name: 4-nitrotoluene alt_id: CHEBI:33097 alt_id: CHEBI:34431 def: "A C-nitro compound that consists of toluene bearing a nitro substituent at the 4-position." [] synonym: "4-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "p-nitrotoluene" RELATED [ChemIDplus:] synonym: "para-Nitrotoluol" RELATED [ChemIDplus:] synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitrotoluol" RELATED [ChemIDplus:] synonym: "PNT" RELATED [NIST Chemistry WebBook:] synonym: "4-Nitrotoluene" EXACT [KEGG COMPOUND:] synonym: "1-Methyl-4-nitrobenzene" RELATED [KEGG COMPOUND:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:357413 "ChEMBL COMPOUND" xref: Reaxys:1906911 "Reaxys Registry Number" xref: Beilstein:1906911 "Beilstein Registry Number" xref: NIST Chemistry WebBook:99-99-0 "CAS Registry Number" xref: Gmelin:26926 "Gmelin Registry Number" xref: ChemIDplus:99-99-0 "CAS Registry Number" xref: KEGG COMPOUND:99-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C14394 "KEGG COMPOUND" is_a: CHEBI:63171 is_a: CHEBI:20461 [Term] id: CHEBI:22482 name: amino-nitrotoluene is_a: CHEBI:25566 [Term] id: CHEBI:19342 name: 2,4-diamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19357 name: 2,4-dihydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19389 name: 2,6-diamino-4-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19452 name: 2-amino-4,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19457 name: 2-amino-4-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19463 name: 2-amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19644 name: 2-hydroxylamino-4,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20302 name: 4-acetamido-2-amino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20306 name: 4-amino-2,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20307 name: 4-amino-2-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20310 name: 4-amino-2-nitroso-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20408 name: 4-hydroxylamino-2,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:23822 name: dinitrotoluene is_a: CHEBI:25566 [Term] id: CHEBI:920 name: 2,4-dinitrotoluene def: "A dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene." [] synonym: "2,4-DNT" RELATED [ChemIDplus:] synonym: "2,4-dinitrotoluol" RELATED [ChemIDplus:] synonym: "2,4-DNT" RELATED [KEGG COMPOUND:] synonym: "2,4-dinitromethylbenzene" RELATED [ChemIDplus:] synonym: "1-methyl-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dinitro-1-methylbenzene" RELATED [ChemIDplus:] synonym: "DNT" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitrotoluene" EXACT [KEGG COMPOUND:] synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMBFBMJGBANMMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:121-14-2 "CAS Registry Number" xref: ChemIDplus:121-14-2 "CAS Registry Number" xref: Wikipedia:2\,4-Dinitrotoluene "Wikipedia" xref: NIST Chemistry WebBook:121-14-2 "CAS Registry Number" xref: ChEMBL:530957 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C11006 "KEGG COMPOUND" is_a: CHEBI:23822 [Term] id: CHEBI:957 name: 2,6-dinitrotoluene def: "A dinitrotoluene that has formula C7H6N2O4." [] synonym: "2-methyl-1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DNT" RELATED [KEGG COMPOUND:] synonym: "2,6-dinitromethylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Dinitrotoluene" EXACT [KEGG COMPOUND:] synonym: "1-methyl-2,6-dinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:] synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTRDKALNCIHHNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2052046 "Beilstein Registry Number" xref: KEGG COMPOUND:C11008 "KEGG COMPOUND" xref: NIST Chemistry WebBook:606-20-2 "CAS Registry Number" xref: KEGG COMPOUND:606-20-2 "CAS Registry Number" xref: ChEMBL:852392 "ChEMBL COMPOUND" xref: ChemIDplus:606-20-2 "CAS Registry Number" is_a: CHEBI:23822 [Term] id: CHEBI:27135 name: trinitrotoluene is_a: CHEBI:25566 [Term] id: CHEBI:46053 name: 2,4,6-trinitrotoluene alt_id: CHEBI:19337 alt_id: CHEBI:46051 def: "A trinitrotoluene having the nitro groups at positions 2, 4 and 6." [] synonym: "Tritol" RELATED [ChemIDplus:] synonym: "s-trinitrotoluene" RELATED [ChemIDplus:] synonym: "Trotyl" RELATED [ChemIDplus:] synonym: "Trinitrotoluen" RELATED [ChEBI:] synonym: "s-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "Trinitrotoluol" RELATED [ChEBI:] synonym: "sym-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "trinitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-TNT" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "TNT" RELATED [ChemIDplus:] synonym: "1-methyl-2,4,6-trinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4,6-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "alpha-TNT" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-trinitrotoluene" EXACT [PDBeChem:] synonym: "C7H5N3O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20219247 "PubMed citation" xref: CiteXplore:19427119 "PubMed citation" xref: ChEMBL:798695 "ChEMBL COMPOUND" xref: Wikipedia:Trinitrotoluene "Wikipedia" xref: Reaxys:1887900 "Reaxys Registry Number" xref: Beilstein:1887900 "Beilstein Registry Number" xref: ChemIDplus:118-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:118-96-7 "CAS Registry Number" xref: PDBeChem:TNL "PDBeChem" relationship: has_functional_parent CHEBI:48113 relationship: has_role CHEBI:63490 is_a: CHEBI:27135 [Term] id: CHEBI:22081 name: TNT dihydride Meisenheimer complex is_a: CHEBI:27135 [Term] id: CHEBI:22082 name: TNT hydride Meisenheimer complex is_a: CHEBI:27135 [Term] id: CHEBI:39931 name: 3-nitrotoluene alt_id: CHEBI:35228 alt_id: CHEBI:39924 def: "A mononitrotoluene that has formula C7H7NO2." [] synonym: "meta-Nitrotoluol" RELATED [ChemIDplus:] synonym: "m-nitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-methylnitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-Nitrotoluol" RELATED [ChemIDplus:] synonym: "3-Nitrotoluol" RELATED [ChemIDplus:] synonym: "3-NITROTOLUENE" EXACT [PDBeChem:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZYHIOPPLUPUJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:290758 "ChEMBL COMPOUND" xref: Gmelin:279176 "Gmelin Registry Number" xref: Beilstein:1906910 "Beilstein Registry Number" xref: ChemIDplus:99-08-1 "CAS Registry Number" xref: NIST Chemistry WebBook:99-08-1 "CAS Registry Number" xref: PDBeChem:3NT "PDBeChem" is_a: CHEBI:63171 is_a: CHEBI:25566 [Term] id: CHEBI:63171 name: mononitrotoluene is_a: CHEBI:25566 [Term] id: CHEBI:33098 name: 2-nitrotoluene def: "A mononitrotoluene that has formula C7H7NO2." [] synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-1-nitrobenzene" RELATED [ChemIDplus:] synonym: "2-Nitrotoluol" RELATED [ChemIDplus:] synonym: "ortho-Nitrotoluol" RELATED [ChemIDplus:] synonym: "o-nitrotoluene" RELATED [ChemIDplus:] synonym: "o-Nitrotoluol" RELATED [ChEBI:] synonym: "ONT" RELATED [NIST Chemistry WebBook:] synonym: "o-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLAZTCDQAHEYBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:167111 "ChEMBL COMPOUND" xref: ChemIDplus:88-72-2 "CAS Registry Number" xref: NIST Chemistry WebBook:88-72-2 "CAS Registry Number" is_a: CHEBI:63171 [Term] id: CHEBI:48725 name: alkenyltoluene synonym: "alkenyltoluene" EXACT [ChEBI:] synonym: "alkenyltoluenes" RELATED [ChEBI:] is_a: CHEBI:27024 [Term] id: CHEBI:48651 name: 2-(pent-4-enyl)toluene def: "An alkenyltoluene that has formula C12H16." [] synonym: "5-ortho-tolylpentene" RELATED [Patent:] synonym: "1-methyl-2-(pent-4-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(o-tolyl)-1-pentene" RELATED [Patent:] synonym: "5-OTP" RELATED [Patent:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1CCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OUCFBYVNDQNAHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2241318 "Beilstein Registry Number" xref: Patent:EP1849758 "Patent" is_a: CHEBI:48725 [Term] id: CHEBI:48109 name: nitrobenzenes is_a: CHEBI:22712 [Term] id: CHEBI:27798 name: nitrobenzene alt_id: CHEBI:25551 alt_id: CHEBI:116696 alt_id: CHEBI:44199 alt_id: CHEBI:7588 def: "A nitroarene consisting of benzene carrying a single nitro substituent." [] synonym: "oil of mirbane" RELATED [ChEBI:] synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROBENZENE" EXACT [PDBeChem:] synonym: "Nitrobenzene" EXACT [KEGG COMPOUND:] synonym: "Nitrobenzol" RELATED [KEGG COMPOUND:] synonym: "C6H5NO2" RELATED FORMULA [ChEBI:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:507540 "Beilstein Registry Number" xref: Gmelin:50357 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-95-3 "CAS Registry Number" xref: ChemIDplus:98-95-3 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: ChEBI:c0313 "UM-BBD compID" xref: PDBeChem:NBZ "PDBeChem" xref: KEGG COMPOUND:98-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C06813 "KEGG COMPOUND" is_a: CHEBI:48109 is_a: CHEBI:51132 [Term] id: CHEBI:48110 name: trinitrobenzene synonym: "Trinitrobenzol" RELATED [ChEBI:] synonym: "trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:48109 [Term] id: CHEBI:48113 name: 1,3,5-trinitrobenzene def: "A trinitrobenzene in which each of the nitro groups is meta- to the other two." [] synonym: "1,3,5-Trinitrobenzol" RELATED [ChEBI:] synonym: "TNB" RELATED [ChemIDplus:] synonym: "sym-trinitrobenzene" RELATED [ChemIDplus:] synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=UATJOMSPNYCXIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:99-35-4 "CAS Registry Number" xref: Reaxys:1252144 "Reaxys Registry Number" xref: Wikipedia:1\,3\,5-Trinitrobenzene "Wikipedia" xref: ChemIDplus:99-35-4 "CAS Registry Number" xref: Gmelin:27979 "Gmelin Registry Number" xref: Beilstein:1252144 "Beilstein Registry Number" is_a: CHEBI:48110 relationship: has_role CHEBI:63490 [Term] id: CHEBI:48114 name: 1,2,3-trinitrobenzene def: "A trinitrobenzene that has formula C6H3N3O6." [] synonym: "1,2,3-Trinitrobenzol" RELATED [ChEBI:] synonym: "1,2,3-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cccc(c1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONOWMDPHGJEBAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:603-13-4 "CAS Registry Number" xref: Beilstein:1984193 "Beilstein Registry Number" xref: NIST Chemistry WebBook:603-13-4 "CAS Registry Number" is_a: CHEBI:48110 [Term] id: CHEBI:48115 name: 1,2,4-trinitrobenzene def: "A trinitrobenzene that has formula C6H3N3O6." [] synonym: "1,2,4-Trinitrobenzol" RELATED [ChEBI:] synonym: "1,2,4-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJJRABFYHOHGGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:802072 "Beilstein Registry Number" xref: NIST Chemistry WebBook:610-31-1 "CAS Registry Number" xref: ChemIDplus:610-31-1 "CAS Registry Number" is_a: CHEBI:48110 [Term] id: CHEBI:51396 name: dinitrobenzene synonym: "dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Dinitrobenzol" RELATED [ChEBI:] synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:48109 [Term] id: CHEBI:34053 name: 1,2-dinitrobenzene def: "A dinitrobenzene that has formula C6H4N2O4." [] synonym: "1,2-Dinitrobenzol" RELATED [ChemIDplus:] synonym: "o-Dinitrobenzene" RELATED [KEGG COMPOUND:] synonym: "1,2-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dinitrobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUKQUVSCNEFMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:528-29-0 "CAS Registry Number" xref: KEGG COMPOUND:C14702 "KEGG COMPOUND" xref: Beilstein:642224 "Beilstein Registry Number" xref: ChEMBL:376991 "ChEMBL COMPOUND" is_a: CHEBI:51396 [Term] id: CHEBI:51397 name: 1,3-dinitrobenzene def: "Benzene disubstituted at positions 1 and 3 with nitro groups." [] synonym: "m-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "m-DNB" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "1,3-Dinitrobenzol" RELATED [ChemIDplus:] synonym: "meta-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDCYWAQPCXBPJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99-65-0 "CAS Registry Number" xref: Beilstein:1105654 "Beilstein Registry Number" is_a: CHEBI:51396 [Term] id: CHEBI:51398 name: 1,4-dinitrobenzene def: "Benzene disubstituted at positions 1 and 4 with nitro groups." [] synonym: "1,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] synonym: "C6H4N2O4" RELATED FORMULA [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYFDQJRXFWGIBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:376916 "ChEMBL COMPOUND" xref: ChemIDplus:100-25-4 "CAS Registry Number" xref: Beilstein:1105828 "Beilstein Registry Number" is_a: CHEBI:51396 [Term] id: CHEBI:13248 name: anilide def: "Any amide of aniline." [] synonym: "N-phenyl amides" RELATED [ChEBI:] synonym: "anilide" EXACT [UniProt:] synonym: "N-phenyl amide" RELATED [ChEBI:] synonym: "C7H6NOR" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01402 "KEGG COMPOUND" xref: CiteXplore:6205897 "PubMed citation" is_a: CHEBI:32988 is_a: CHEBI:22712 [Term] id: CHEBI:26799 name: styrenes is_a: CHEBI:22712 [Term] id: CHEBI:51067 name: tetraphenes is_a: CHEBI:33836 [Term] id: CHEBI:20787 name: 7-bromomethyl-12-methyltetraphene def: "A tetraphene that has formula C20H15Br." [] synonym: "7-bromomethyl-12-methylbenzanthracene" RELATED [ChemIDplus:] synonym: "7-bromomethyl-12-methylbenz[a]anthracene" RELATED [ChemIDplus:] synonym: "7-(bromomethyl)-12-methyltetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15Br" RELATED FORMULA [ChEBI:] synonym: "Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IBWBDNBSIFGSLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16238-56-5 "CAS Registry Number" xref: Beilstein:2056479 "Beilstein Registry Number" relationship: has_role CHEBI:25435 is_a: CHEBI:51067 [Term] id: CHEBI:51269 name: acenes def: "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives." [] is_a: CHEBI:33836 [Term] id: CHEBI:46955 name: anthracenes def: "Compounds containing an anthracene skeleton." [] is_a: CHEBI:38032 is_a: CHEBI:51269 [Term] id: CHEBI:38993 name: anthroic acid synonym: "anthroic acids" RELATED [ChEBI:] synonym: "anthracenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46955 [Term] id: CHEBI:34507 name: 9-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "Anthracene-9-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "anthracene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-carboxyanthracene" RELATED [ChemIDplus:] synonym: "A9C" RELATED [KEGG COMPOUND:] synonym: "9-Anthroic acid" EXACT [KEGG COMPOUND:] synonym: "9-anthracenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-10-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "ANCA" RELATED [ChemIDplus:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=XGWFJBFNAQHLEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13699 "KEGG COMPOUND" xref: NIST Chemistry WebBook:723-62-6 "CAS Registry Number" xref: Beilstein:1875336 "Beilstein Registry Number" xref: ChemIDplus:723-62-6 "CAS Registry Number" xref: KEGG COMPOUND:723-62-6 "CAS Registry Number" xref: ChEMBL:1037869 "ChEMBL COMPOUND" xref: Gmelin:876899 "Gmelin Registry Number" is_a: CHEBI:38993 [Term] id: CHEBI:38994 name: 1-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "1-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "anthracene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=CCFAKBRKTKVJPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:607-42-1 "CAS Registry Number" xref: Beilstein:2212362 "Beilstein Registry Number" is_a: CHEBI:38993 [Term] id: CHEBI:38995 name: 2-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "anthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-anthroic acid" EXACT [ChemIDplus:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=RZRJYURCNBXIST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:613-08-1 "CAS Registry Number" xref: Gmelin:2474671 "Gmelin Registry Number" xref: Beilstein:2330722 "Beilstein Registry Number" is_a: CHEBI:38993 [Term] id: CHEBI:33835 name: anthrone def: "A tricyclic, aromatic compound derived from anthracene by the addition of an oxo- substituent at C-9." [] synonym: "anthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dihydro-9-oxoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "carbothrone" RELATED [ChemIDplus:] synonym: "Az-O" RELATED [ChEBI:] synonym: "anthrone" EXACT [NIST Chemistry WebBook:] synonym: "9-oxoanthracene" RELATED [ChemIDplus:] synonym: "anthranone" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O=C1c2ccccc2Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJGDLRCDCYRQOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:90-44-8 "CAS Registry Number" xref: Gmelin:875472 "Gmelin Registry Number" xref: NIST Chemistry WebBook:90-44-8 "CAS Registry Number" xref: Beilstein:1910173 "Beilstein Registry Number" xref: ChEMBL:305199 "ChEMBL COMPOUND" xref: CiteXplore:14500876 "PubMed citation" relationship: is_tautomer_of CHEBI:40753 is_a: CHEBI:46955 [Term] id: CHEBI:37510 name: anthralin def: "A tricyclic aromatic compound derived from anthracene by the substitution of -OH groups for hydrogen at C-1 and C-8, and for an oxo group at C-9." [] synonym: "dithranol" RELATED [ChemIDplus:] synonym: "1,8-dihydroxyanthrone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-9-anthrone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2Cc3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZWLKWWNNJHPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2054360 "Beilstein Registry Number" xref: CiteXplore:1640019 "PubMed citation" xref: ChemIDplus:1143-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1143-38-0 "CAS Registry Number" xref: ChEMBL:166687 "ChEMBL COMPOUND" relationship: has_functional_parent CHEBI:33835 relationship: is_tautomer_of CHEBI:2756 is_a: CHEBI:46955 [Term] id: CHEBI:3686 name: chrysophanol-9-anthrone def: "An anthracene that has formula C15H12O3." [] synonym: "chrysothrone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methylanthrone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methyl-9(10H)-anthracenone" RELATED [ChemIDplus:] synonym: "Chrysophanic acid 9-anthrone" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol anthrone" RELATED [KEGG COMPOUND:] synonym: "Chrysarobin" RELATED [KEGG COMPOUND:] synonym: "1,8-dihydroxy-3-methylanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "chrysophanol-9-anthrone" EXACT [ChemIDplus:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZBWSNKBZKPGAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2333642 "Beilstein Registry Number" xref: ChEMBL:304789 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C10314 "KEGG COMPOUND" xref: ChemIDplus:491-58-7 "CAS Registry Number" xref: KEGG COMPOUND:491-58-7 "CAS Registry Number" xref: LIPID MAPS:LMPK13040005 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:37510 is_a: CHEBI:46955 [Term] id: CHEBI:47801 name: anthracenamines is_a: CHEBI:46955 [Term] id: CHEBI:51675 name: 9,10-bis(phenylethynyl)anthracene def: "An anthracene that has formula C30H18." [] synonym: "Bis(PhCC)-Anthracene" RELATED [ChEBI:] synonym: "9,10-bis(phenylethynyl)anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthracene, 9,10-bis(2-phenylethynyl)-" RELATED [ChemIDplus:] synonym: "C30H18" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHBOFZNNPZNWGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10075-85-1 "CAS Registry Number" xref: Beilstein:1891432 "Beilstein Registry Number" is_a: CHEBI:46955 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51676 name: 9,10-diphenylanthracene def: "A member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups." [] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "Anthracene, 9,10-diphenyl-" RELATED [ChemIDplus:] synonym: "9,10-diphenylanthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCNCGHJSNVOIKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1499-10-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1499-10-1 "CAS Registry Number" xref: Reaxys:1914010 "Reaxys Registry Number" xref: Wikipedia:9\,10-Diphenylanthracene "Wikipedia" xref: Beilstein:1914010 "Beilstein Registry Number" is_a: CHEBI:46955 relationship: has_role CHEBI:51217 relationship: has_role CHEBI:47868 [Term] id: CHEBI:52111 name: DND-192 dye def: "An anthracene that has formula C20H24N2." [] synonym: "anthracene-9,10-diylbis(N,N-dimethylmethanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "LysoSensor Blue DND-192" RELATED [ChEBI:] synonym: "C20H24N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2/c1-21(2)13-19-15-9-5-7-11-17(15)20(14-22(3)4)18-12-8-6-10-16(18)19/h5-12H,13-14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLKYIUIDQSBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8215847 "Beilstein Registry Number" is_a: CHEBI:46955 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52114 name: N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine) def: "An anthracene that has formula C24H34N4." [] synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34N4" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N4/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23/h5-12,25-26H,13-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NQNIIYOBGWAPDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3629218 "Beilstein Registry Number" xref: ChEMBL:134778 "ChEMBL COMPOUND" xref: ChemIDplus:108365-87-3 "CAS Registry Number" is_a: CHEBI:46955 [Term] id: CHEBI:51270 name: tetracenes def: "Compounds containing a tetracene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51271 name: pentacenes def: "Compounds containing a pentacene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51272 name: hexacenes def: "Compounds containing a hexacene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51273 name: heptacenes def: "Compounds containing a heptacene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51274 name: octacenes def: "Compounds containing an octacene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51275 name: nonacenes def: "Compounds containing a nonacene skeleton." [] is_a: CHEBI:51269 [Term] id: CHEBI:51291 name: acene aldehyde def: "Acenes containing aldehyde groups." [] synonym: "acene aldehyde" EXACT [ChEBI:] synonym: "acene-aldehydes" RELATED [ChEBI:] synonym: "acene aldehydes" RELATED [ChEBI:] is_a: CHEBI:51269 [Term] id: CHEBI:51290 name: acene dialdehyde def: "Acenes containing two aldehyde groups." [] synonym: "acene dialdehyde" EXACT [ChEBI:] synonym: "acene dialdehydes" RELATED [ChEBI:] synonym: "acene-dialdehydes" RELATED [ChEBI:] is_a: CHEBI:51291 [Term] id: CHEBI:51292 name: acene-2,3-dialdehyde def: "Acenes containing two aldehyde groups at the 2 and 3 positions." [] synonym: "acene-2,3-dialdehyde" EXACT [ChEBI:] synonym: "acene-2,3-dialdehydes" RELATED [ChEBI:] synonym: "2,3-acene-dialdehydes" RELATED [ChEBI:] synonym: "acene-2,3-dicarbaldehyde" RELATED [ChEBI:] is_a: CHEBI:51290 [Term] id: CHEBI:51293 name: anthracene-2,3-dialdehyde def: "An acene-2,3-dialdehyde that has formula C16H10O2." [] synonym: "anthracene-2,3-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-anthracenedicarboxaldehyde" RELATED [ChemIDplus:] synonym: "2,3-Ada" RELATED [ChemIDplus:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTKKRNQMBYGFMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4311457 "Beilstein Registry Number" xref: ChemIDplus:76197-35-8 "CAS Registry Number" is_a: CHEBI:51292 is_a: CHEBI:51296 [Term] id: CHEBI:51294 name: acene-9,10-dialdehyde def: "Acenes containing two aldehyde groups at the 9 and 10 positions." [] synonym: "acene-9,10-dicarbaldehyde" RELATED [ChEBI:] synonym: "acene-9,10-dialdehydes" RELATED [ChEBI:] synonym: "9,10-acene-dialdehydes" RELATED [ChEBI:] synonym: "acene-9,10-dialdehyde" EXACT [ChEBI:] is_a: CHEBI:51290 [Term] id: CHEBI:51295 name: anthracene-9,10-dialdehyde def: "An acene-9,10-dialdehyde that has formula C16H10O2." [] synonym: "9,10-anthracenedicarboxaldehyde" RELATED [ChemIDplus:] synonym: "anthracene-9,10-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBRUFOSORMQHES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1874888 "Beilstein Registry Number" xref: ChemIDplus:7044-91-9 "CAS Registry Number" is_a: CHEBI:51294 is_a: CHEBI:51296 [Term] id: CHEBI:51296 name: anthracenedialdehyde synonym: "anthracenedicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51290 [Term] id: CHEBI:51305 name: acene ester is_a: CHEBI:51269 [Term] id: CHEBI:51304 name: acene diester def: "Acenes containing two ester groups." [] synonym: "acene diester" EXACT [ChEBI:] synonym: "acene diesters" RELATED [ChEBI:] synonym: "acene-diesters" RELATED [ChEBI:] is_a: CHEBI:51305 is_a: CHEBI:51307 [Term] id: CHEBI:51306 name: anthracene-9,10-diol diacetate def: "An acene diester that has formula C18H14O4." [] synonym: "9,10-diacetoxyanthracene" RELATED [ChemIDplus:] synonym: "9,10-anthradiol, diacetate" RELATED [ChemIDplus:] synonym: "anthracene-9,10-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-anthracenediol, diacetate" RELATED [ChemIDplus:] synonym: "anthrahydroquinone diacetate" RELATED [ChemIDplus:] synonym: "C18H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1c2ccccc2c(OC(C)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14O4/c1-11(19)21-17-13-7-3-5-9-15(13)18(22-12(2)20)16-10-6-4-8-14(16)17/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RURGWVZQAKAYDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:604-66-0 "CAS Registry Number" xref: ChemIDplus:2335936 "Beilstein Registry Number" is_a: CHEBI:51304 [Term] id: CHEBI:51571 name: diphenylethane def: "Compounds containing two phenyl groups connected by an ethyl linker." [] synonym: "diphenylethanes" RELATED [ChEBI:] is_a: CHEBI:33836 [Term] id: CHEBI:34047 name: 1,2-dihydrostilbene def: "A diphenylethane that has formula C14H14." [] synonym: "diphenylethane" RELATED [ChEBI:] synonym: "Bibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "sym-Diphenylethane" RELATED [ChemIDplus:] synonym: "1,2-Diphenylethane" RELATED [KEGG COMPOUND:] synonym: "Dibenzyl" RELATED [KEGG COMPOUND:] synonym: "(2-Phenylethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-ethane-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydrostilbene" EXACT [KEGG COMPOUND:] synonym: "C14H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C(Cc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWUWMCYKGHVNAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14685 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-29-7 "CAS Registry Number" xref: KEGG COMPOUND:103-29-7 "CAS Registry Number" xref: ChEMBL:282192 "ChEMBL COMPOUND" xref: ChemIDplus:103-29-7 "CAS Registry Number" xref: Beilstein:508068 "Beilstein Registry Number" is_a: CHEBI:51571 [Term] id: CHEBI:51614 name: diarylmethane def: "Any compound containing two aryl groups connected by a single C atom." [] synonym: "diarylmethanes" RELATED [ChEBI:] is_a: CHEBI:33836 [Term] id: CHEBI:38884 name: diphenylmethane def: "A diarylmethane that has formula C13H12." [] synonym: "alpha-phenyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzylbenzene" RELATED [ChemIDplus:] synonym: "1,1'-methylenebisbenzene" RELATED [ChemIDplus:] synonym: "diphenylmethane" EXACT [NIST Chemistry WebBook:] synonym: "1,1'-dimethylenebis(benzene)" RELATED [NIST Chemistry WebBook:] synonym: "ditan" RELATED [ChemIDplus:] synonym: "(phenylmethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "Diphenylmethan" RELATED [ChEBI:] synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12" RELATED FORMULA [ChEBI:] synonym: "C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZZYITDELCSZES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1904982 "Beilstein Registry Number" xref: NIST Chemistry WebBook:101-81-5 "CAS Registry Number" xref: ChemIDplus:101-81-5 "CAS Registry Number" xref: Gmelin:27805 "Gmelin Registry Number" xref: ChEMBL:1259067 "ChEMBL COMPOUND" is_a: CHEBI:51614 [Term] id: CHEBI:51616 name: 1,2'-dinaphthylmethane def: "A diarylmethane that has formula C21H16." [] synonym: "1-naphthyl-2-naphthylmethane" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-naphthalenylmethyl)naphthalene" RELATED [ChemIDplus:] synonym: "alpha,beta'-dinaphthylmethane" RELATED [ChEBI:] synonym: "(1-Naphthyl)(2-naphthyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "1-(naphthalen-2-ylmethyl)naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-naphthylmethyl)naphthalene" RELATED [IUPAC:] synonym: "C21H16" RELATED FORMULA [ChEBI:] synonym: "C(c1ccc2ccccc2c1)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16/c1-2-8-19-14-16(12-13-17(19)6-1)15-20-10-5-9-18-7-3-4-11-21(18)20/h1-14H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPCYJQRKJVLCBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:611-48-3 "CAS Registry Number" xref: ChemIDplus:611-48-3 "CAS Registry Number" xref: Beilstein:2050526 "Beilstein Registry Number" is_a: CHEBI:51614 [Term] id: CHEBI:52240 name: quadriphenyl def: "A benzenoid aromatic compound that has formula C24H18." [] synonym: "1,1':4',1'':4'',1'''-quaterphenyl" RELATED [IUPAC:] synonym: "p-Tetraphenyl" RELATED [ChemIDplus:] synonym: "Benzerythrene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Diphenylbiphenyl" RELATED [ChemIDplus:] synonym: "p-Quaterphenyl" RELATED [ChemIDplus:] synonym: "C24H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRIERYVMZVKTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:135-70-6 "CAS Registry Number" xref: ChemIDplus:135-70-6 "CAS Registry Number" xref: Beilstein:1912745 "Beilstein Registry Number" is_a: CHEBI:33836 [Term] id: CHEBI:52242 name: 1,4-Diphenylbenzene def: "A benzenoid aromatic compound that has formula C18H14." [] synonym: "p-Diphenylbenzene" RELATED [ChemIDplus:] synonym: "1,1':4',1''-Terphenyl" RELATED [ChemIDplus:] synonym: "p-Terphenyl" RELATED [ChemIDplus:] synonym: "Santowax P" RELATED [ChemIDplus:] synonym: "p-Triphenyl" RELATED [ChemIDplus:] synonym: "PTP" RELATED [ChemIDplus:] synonym: "1,4-Diphenylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Phenylbiphenyl" RELATED [ChemIDplus:] synonym: "C18H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJKSTNDFUHDPQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:92-94-4 "CAS Registry Number" xref: ChEMBL:584277 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:92-94-4 "CAS Registry Number" xref: Beilstein:1908447 "Beilstein Registry Number" is_a: CHEBI:33836 [Term] id: CHEBI:35294 name: carbopolycyclic compound def: "A polyclic compound in which all of the ring members are carbon atoms." [] synonym: "carbopolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33598 is_a: CHEBI:35295 [Term] id: CHEBI:36785 name: carbobicyclic compound def: "A bicyclic compound in which all the ring atoms are carbon." [] synonym: "carbobicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:35294 is_a: CHEBI:33636 [Term] id: CHEBI:36786 name: tetralins def: "Compounds containing a tetralin skeleton." [] synonym: "1,2,3,4-tetrahydronaphthalenes" RELATED [ChEBI:] is_a: CHEBI:36785 [Term] id: CHEBI:34448 name: 5,6,7,8-tetrahydro-2-naphthol def: "A member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group." [] synonym: "2-hydroxy-5,6,7,8-tetrahydronaphthalene" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydro-2-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxytetralin" RELATED [ChemIDplus:] synonym: "5,6,7,8-tetrahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-Tetrahydro-2-naphthol" EXACT [KEGG COMPOUND:] synonym: "5,6,7,8-tetrahydro-beta-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "6-tetralinol" RELATED [ChemIDplus:] synonym: "6-hydroxy-1,2,3,4-tetrahydronaphthalene" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydro-beta-naphthol" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydro-2-hydroxynaphthalene" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMKXSOXZAXIOPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1125-78-6 "CAS Registry Number" xref: KEGG COMPOUND:1125-78-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1125-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C14309 "KEGG COMPOUND" xref: Reaxys:1101302 "Reaxys Registry Number" is_a: CHEBI:36786 [Term] id: CHEBI:45900 name: 5,6,7,8-tetrahydro-1-naphthol alt_id: CHEBI:36788 alt_id: CHEBI:45897 def: "1-naphthol hydrogenated at C-5, -6, -7 and -8." [] synonym: "5,6,7,8-tetrahydro-1-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-tetrahydro-alpha-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxytetralin" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2CCCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SCWNNOCLLOHZIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:608145 "ChEMBL COMPOUND" xref: ChemIDplus:529-35-1 "CAS Registry Number" xref: NIST Chemistry WebBook:529-35-1 "CAS Registry Number" xref: PDBeChem:TN1 "PDBeChem" is_a: CHEBI:36786 [Term] id: CHEBI:38096 name: azulenes is_a: CHEBI:36785 [Term] id: CHEBI:46940 name: indanes is_a: CHEBI:36785 [Term] id: CHEBI:37911 name: indane alt_id: CHEBI:30428 alt_id: CHEBI:24790 def: "A biyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a gaseous petrochemical compound." [] synonym: "indane" EXACT [IUPAC:] synonym: "Indan" RELATED [ChemIDplus:] synonym: "2,3-dihydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzocyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "C9H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:496-11-7 "CAS Registry Number" xref: Gmelin:67817 "Gmelin Registry Number" xref: NIST Chemistry WebBook:496-11-7 "CAS Registry Number" xref: Beilstein:1904376 "Beilstein Registry Number" is_a: CHEBI:46940 is_a: CHEBI:35428 [Term] id: CHEBI:24789 name: indanones is_a: CHEBI:46940 [Term] id: CHEBI:28438 name: 3-Hydroxy-1-indanone alt_id: CHEBI:1513 alt_id: CHEBI:20032 is_a: CHEBI:24789 [Term] id: CHEBI:24094 name: formylindanone synonym: "oxoindanecarbaldehyde" RELATED [IUPAC:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24789 [Term] id: CHEBI:28779 name: 1-formylindan-2-one alt_id: CHEBI:19041 alt_id: CHEBI:624 def: "A formylindanone that has formula C10H8O2." [] synonym: "2-oxo-2,3-dihydro-1H-indene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxoindane-1-carbaldehyde" RELATED [IUPAC:] synonym: "1-Formyl-2-indanone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1C(=O)Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TTZVRMUMCHLXAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6135946 "Beilstein Registry Number" xref: UM-BBD:c0401 "UM-BBD compID" xref: KEGG COMPOUND:C07726 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27930 is_a: CHEBI:24094 [Term] id: CHEBI:27534 name: 2-formylindan-1-one alt_id: CHEBI:19580 alt_id: CHEBI:1099 def: "A formylindanone that has formula C10H8O2." [] synonym: "1-oxoindane-2-carbaldehyde" RELATED [IUPAC:] synonym: "1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Formyl-1-indanone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1Cc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWROWRUAPHQSLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1865293 "Beilstein Registry Number" xref: UM-BBD:c0394 "UM-BBD compID" xref: KEGG COMPOUND:C07719 "KEGG COMPOUND" xref: KEGG COMPOUND:56794-24-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17404 is_a: CHEBI:24094 [Term] id: CHEBI:38132 name: indanone alt_id: CHEBI:53096 def: "An ortho-fused bicyclic compound consisting of a benzene ring fused to a cyclopentanone." [] synonym: "indone" RELATED [ChEBI:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24789 [Term] id: CHEBI:27930 name: indan-2-one alt_id: CHEBI:19664 alt_id: CHEBI:1173 def: "An indanone that has formula C9H8O." [] synonym: "beta-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dihydro-2H-inden-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Indanone" RELATED [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMJJFEIKYGFCAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:615-13-4 "CAS Registry Number" xref: ChEMBL:422672 "ChEMBL COMPOUND" xref: Beilstein:636550 "Beilstein Registry Number" xref: Gmelin:464655 "Gmelin Registry Number" xref: NIST Chemistry WebBook:615-13-4 "CAS Registry Number" xref: UM-BBD:c0402 "UM-BBD compID" xref: KEGG COMPOUND:615-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C07727 "KEGG COMPOUND" is_a: CHEBI:38132 [Term] id: CHEBI:17404 name: indan-1-one alt_id: CHEBI:5892 alt_id: CHEBI:19056 alt_id: CHEBI:14437 def: "An indanone that has formula C9H8O." [] synonym: "indan-1-one" EXACT [NIST Chemistry WebBook:] synonym: "alpha-indanone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydro-1H-inden-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "Indanone" RELATED [KEGG COMPOUND:] synonym: "1-Indanone" RELATED [KEGG COMPOUND:] synonym: "Hydrindone" RELATED [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QNXSIUBBGPHDDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:83-33-0 "CAS Registry Number" xref: Gmelin:142414 "Gmelin Registry Number" xref: Beilstein:507957 "Beilstein Registry Number" xref: KEGG COMPOUND:C01504 "KEGG COMPOUND" xref: KEGG COMPOUND:83-33-0 "CAS Registry Number" xref: ChemIDplus:83-33-0 "CAS Registry Number" xref: UM-BBD:c0395 "UM-BBD compID" is_a: CHEBI:38132 [Term] id: CHEBI:422620 name: 422620_TEMP_indane is_a: CHEBI:46940 is_a: CHEBI:35428 [Term] id: CHEBI:35428 name: ortho-fused bicyclic hydrocarbon synonym: "ortho-fused bicyclic hydrocarbon" EXACT [ChEBI:] synonym: "ortho-fused bicyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33637 is_a: CHEBI:36785 [Term] id: CHEBI:37910 name: indene alt_id: CHEBI:35303 alt_id: CHEBI:24791 synonym: "indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35428 [Term] id: CHEBI:33054 name: 2H-indene def: "An indene that has formula C9H8." [] synonym: "2H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=c2ccccc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQTJMKIHKULPCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:279203 "Gmelin Registry Number" is_a: CHEBI:37910 [Term] id: CHEBI:33055 name: 4H-indene def: "An indene that has formula C9H8." [] synonym: "4H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZTNHPMKPSZDSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37910 [Term] id: CHEBI:33056 name: 5H-indene def: "An indene that has formula C9H8." [] synonym: "5H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRAQLAXVQPPKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37910 [Term] id: CHEBI:37517 name: benzocycloheptene synonym: "benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:35428 [Term] id: CHEBI:37513 name: 5H-benzocycloheptene def: "A benzocycloheptene that has formula C11H10." [] synonym: "5H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzotropilidene" RELATED [ChEBI:] synonym: "C11H10" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHVULKQHRQZNMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:28193 "Gmelin Registry Number" xref: Beilstein:2038514 "Beilstein Registry Number" is_a: CHEBI:37517 [Term] id: CHEBI:37518 name: 7H-benzocycloheptene def: "A benzocycloheptene that has formula C11H10." [] synonym: "3,4-benzotropilidene" RELATED [NIST Chemistry WebBook:] synonym: "7H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AATMCCVYMZDTCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:264-09-5 "CAS Registry Number" xref: Beilstein:2038211 "Beilstein Registry Number" is_a: CHEBI:37517 [Term] id: CHEBI:38141 name: dihydronaphthalene synonym: "dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29828-28-2 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:38142 name: 1,2-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "1,2-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-dialin" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dialin" RELATED [NIST Chemistry WebBook:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KEIFWROAQVVDBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:447-53-0 "CAS Registry Number" xref: Gmelin:533563 "Gmelin Registry Number" xref: Beilstein:1851372 "Beilstein Registry Number" xref: ChemIDplus:447-53-0 "CAS Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38143 name: 1,4-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "1,4-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1C=CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUPIVZHYVSCYLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:612-17-9 "CAS Registry Number" xref: Gmelin:1601335 "Gmelin Registry Number" xref: NIST Chemistry WebBook:612-17-9 "CAS Registry Number" xref: Beilstein:2038640 "Beilstein Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38144 name: 4a,8a-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C=CC=CC2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2551908 "Beilstein Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38145 name: cis-4a,8a-dihydronaphthalene def: "A 4a,8a-dihydronaphthalene that has formula C10H10." [] synonym: "cis-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4as,8as)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=CC=C[C@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2203621 "Beilstein Registry Number" is_a: CHEBI:38144 [Term] id: CHEBI:38146 name: trans-4a,8a-dihydronaphthalene def: "A 4a,8a-dihydronaphthalene that has formula C10H10." [] synonym: "(4ar,8ar)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=CC=C[C@@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-MGCOHNPYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2203620 "Beilstein Registry Number" is_a: CHEBI:38144 [Term] id: CHEBI:38853 name: decalin def: "An ortho-fused bicyclic hydrocarbon that has formula C10H18." [] synonym: "Dekalin" RELATED [ChemIDplus:] synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthane" RELATED [NIST Chemistry WebBook:] synonym: "Naphthan" RELATED [NIST Chemistry WebBook:] synonym: "bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "Decahydronaphthalin" RELATED [ChEBI:] synonym: "perhydronaphthalene" RELATED [ChemIDplus:] synonym: "Dekahydronaphthalin" RELATED [ChEBI:] synonym: "decalin" EXACT [ChemIDplus:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "C1CCC2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:91-17-8 "CAS Registry Number" xref: ChEMBL:1015804 "ChEMBL COMPOUND" xref: ChemIDplus:91-17-8 "CAS Registry Number" xref: Gmelin:185147 "Gmelin Registry Number" xref: Beilstein:878165 "Beilstein Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:38860 name: cis-decalin def: "A decalin that has formula C10H18." [] synonym: "cis-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "c-decahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "cis-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "cis-decalin" EXACT [ChemIDplus:] synonym: "(4as,8as)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-perhydronaphthalene" RELATED [ChemIDplus:] synonym: "c-decalin" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1900822 "Beilstein Registry Number" xref: ChemIDplus:493-01-6 "CAS Registry Number" xref: Beilstein:6473987 "Beilstein Registry Number" xref: NIST Chemistry WebBook:493-01-6 "CAS Registry Number" xref: Gmelin:1043060 "Gmelin Registry Number" is_a: CHEBI:38853 [Term] id: CHEBI:38863 name: trans-decalin def: "A decalin that has formula C10H18." [] synonym: "t-decalin" RELATED [NIST Chemistry WebBook:] synonym: "trans-perhydronaphthalene" RELATED [ChemIDplus:] synonym: "(4ar,8ar)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-MGCOHNPYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2036251 "Beilstein Registry Number" xref: NIST Chemistry WebBook:493-02-7 "CAS Registry Number" xref: ChemIDplus:493-02-7 "CAS Registry Number" xref: Beilstein:6473986 "Beilstein Registry Number" is_a: CHEBI:38853 [Term] id: CHEBI:49287 name: housane def: "An ortho-fused bicyclic hydrocarbon that has formula C5H8." [] synonym: "bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "C1CC2CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2035817 "Beilstein Registry Number" xref: ChemIDplus:185-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:185-94-4 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:49288 name: cis-housane def: "A housane that has formula C5H8." [] synonym: "(1R,4S)-bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]1([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=MHLPKAGDPWUOOT-SYDPRGILSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3028787 "Beilstein Registry Number" is_a: CHEBI:49287 [Term] id: CHEBI:49301 name: hydrindane def: "An ortho-fused bicyclic hydrocarbon that has formula C9H16." [] synonym: "bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "hexahydroindan" RELATED [ChemIDplus:] synonym: "octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "C1CCC2CCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:496-10-6 "CAS Registry Number" xref: Beilstein:2321743 "Beilstein Registry Number" xref: NIST Chemistry WebBook:496-10-6 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:49306 name: cis-hydrindane def: "A hydrindane that has formula C9H16." [] synonym: "cis-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "(3aR,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "cis-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "cis-Hexahydroindan" RELATED [ChEBI:] synonym: "cis-perhydroindene" RELATED [NIST Chemistry WebBook:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-DTORHVGOSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:4551-51-3 "CAS Registry Number" xref: ChemIDplus:4551-51-3 "CAS Registry Number" xref: Beilstein:1900701 "Beilstein Registry Number" is_a: CHEBI:49301 [Term] id: CHEBI:49307 name: trans-hydrindane synonym: "trans-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hexahydroindan" RELATED [NIST Chemistry WebBook:] synonym: "rel-(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hexahydrindan" RELATED [NIST Chemistry WebBook:] synonym: "C9H16" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:3296-50-2 "CAS Registry Number" xref: ChemIDplus:3296-50-2 "CAS Registry Number" xref: Beilstein:3193690 "Beilstein Registry Number" xref: Beilstein:3193691 "Beilstein Registry Number" is_a: CHEBI:49301 [Term] id: CHEBI:49308 name: (S,S)-hydrindane def: "A trans-hydrindane that has formula C9H16." [] synonym: "(3aS,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-IUCAKERBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1900702 "Beilstein Registry Number" is_a: CHEBI:49307 relationship: is_enantiomer_of CHEBI:49309 [Term] id: CHEBI:49309 name: (R,R)-hydrindane def: "A trans-hydrindane that has formula C9H16." [] synonym: "(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2408442 "Beilstein Registry Number" is_a: CHEBI:49307 relationship: is_enantiomer_of CHEBI:49308 [Term] id: CHEBI:61680 name: (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene def: "An ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration." [] synonym: "(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@]2(C)CCC=CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDVGBFCTHLFNEE-ASKATJPDSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16787064 "PubMed citation" xref: Reaxys:10427599 "Reaxys Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:38032 name: carbotricyclic compound synonym: "carbotricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:35294 is_a: CHEBI:51959 [Term] id: CHEBI:38033 name: acenaphthylenes is_a: CHEBI:38032 [Term] id: CHEBI:22156 name: acenaphthenes is_a: CHEBI:38033 [Term] id: CHEBI:28395 name: (+-)-trans-acenaphthene-1,2-diol alt_id: CHEBI:71 alt_id: CHEBI:18467 alt_id: CHEBI:11089 def: "An acenaphthene that has formula C12H10O2." [] synonym: "(+-)-trans-acenaphthene-1,2-diol" EXACT [UniProt:] synonym: "rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-acenaphthylenediol" RELATED [NIST Chemistry WebBook:] synonym: "(+/-)-trans-Acenaphthene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-trans-acenaphthene-1,2-diol" RELATED [ChEBI:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)c2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGFAPRYULRPAN-VXGBXAGGSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2617351 "Beilstein Registry Number" xref: Beilstein:2617350 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2963-87-3 "CAS Registry Number" xref: ChemIDplus:2963-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C04167 "KEGG COMPOUND" is_a: CHEBI:22156 [Term] id: CHEBI:22154 name: acenaphthene def: "A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8." [] synonym: "1,2-dihydroacenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "acenaphthene" EXACT [ChemIDplus:] synonym: "peri-ethylenenaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWRYPZZKDGJXCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:386081 "Beilstein Registry Number" xref: Gmelin:261742 "Gmelin Registry Number" xref: NIST Chemistry WebBook:83-32-9 "CAS Registry Number" xref: ChEMBL:1260329 "ChEMBL COMPOUND" xref: ChemIDplus:83-32-9 "CAS Registry Number" is_a: CHEBI:22156 [Term] id: CHEBI:46834 name: indacenes def: "Molecular entities containing an indacene skeleton." [] is_a: CHEBI:38032 [Term] id: CHEBI:51126 name: as-indacenes def: "Molecular entities containing an as-indacene skeleton." [] is_a: CHEBI:46834 [Term] id: CHEBI:51125 name: s-indacenes def: "Molecular entities containing an s-indacene skeleton." [] is_a: CHEBI:46834 [Term] id: CHEBI:48618 name: tricycloalkane synonym: "tricycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38032 [Term] id: CHEBI:23359 name: colchicine def: "A carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position." [] synonym: "N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25NO6" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:107767 "ChEMBL COMPOUND" xref: CiteXplore:9819133 "PubMed citation" xref: NIST Chemistry WebBook:54192-66-4 "CAS Registry Number" xref: Reaxys:2228812 "Reaxys Registry Number" xref: Beilstein:2228812 "Beilstein Registry Number" is_a: CHEBI:38032 relationship: has_role CHEBI:61951 [Term] id: CHEBI:51074 name: (R)-colchicine def: "A colchicine that has formula C22H25NO6." [] synonym: "N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25NO6" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3226657 "Beilstein Registry Number" xref: ChEMBL:242445 "ChEMBL COMPOUND" is_a: CHEBI:23359 relationship: is_enantiomer_of CHEBI:27882 [Term] id: CHEBI:38097 name: calixarenes def: "Originally macrocyclic compounds capable of assuming a basket (or \"calix\") shaped conformation. They are formed from p-hydrocarbyl phenols and formaldehyde. The term now applies to a variety of derivatives by substitution of the hydrocarbon cyclo{oligo[(1,3-phenylene)methylene]}." [] synonym: "calixareno" RELATED [ChEBI:] synonym: "calixarenes" EXACT IUPAC_NAME [IUPAC:] synonym: "calixarenos" RELATED [IUPAC:] synonym: "calizarenos" RELATED [IUPAC:] synonym: "calixarene" RELATED [IUPAC:] is_a: CHEBI:35294 is_a: CHEBI:51197 [Term] id: CHEBI:51200 name: substituted calixarene synonym: "substituted calixarenes" RELATED [ChEBI:] is_a: CHEBI:38097 [Term] id: CHEBI:51199 name: 5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol def: "A substituted calixarene that has formula C60H88O4." [] synonym: "5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H88O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KCUQVAUQRGDGKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2035735 "Beilstein Registry Number" is_a: CHEBI:51200 [Term] id: CHEBI:51201 name: 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylcalix[4]arene def: "A substituted calixarene that has formula C40H48." [] synonym: "4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H48" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c2Cc3c(C)cc(C)c(Cc4c(C)cc(C)c(Cc5c(C)cc(C)c(Cc1c2C)c5C)c4C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H48/c1-21-13-22(2)35-18-36-25(5)15-26(6)39(31(36)11)20-40-28(8)16-27(7)38(32(40)12)19-37-24(4)14-23(3)34(30(37)10)17-33(21)29(35)9/h13-16H,17-20H2,1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEIYNNFQMAPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2550536 "Beilstein Registry Number" is_a: CHEBI:51200 [Term] id: CHEBI:51417 name: calixresorcarenes def: "Compounds containing a calixresorcarene skeleton." [] synonym: "resorcarene" RELATED [ChEBI:] synonym: "resorcinarene" RELATED [ChEBI:] synonym: "calixresorcinarenes" RELATED [ChEBI:] is_a: CHEBI:51200 [Term] id: CHEBI:51419 name: substituted calixresorcarene is_a: CHEBI:51417 [Term] id: CHEBI:51339 name: adamantanes def: "Compounds containing an adamantane skeleton." [] is_a: CHEBI:35294 [Term] id: CHEBI:49319 name: carbocyclic antibiotic relationship: has_role CHEBI:22582 is_a: CHEBI:33598 [Term] id: CHEBI:39146 name: trichostatin synonym: "trichostatins" RELATED [ChEBI:] synonym: "trichostatin" EXACT [ChEBI:] is_a: CHEBI:49319 [Term] id: CHEBI:39148 name: trichostatin B def: "A trichostatin that has formula C51H63FeN6O9." [] synonym: "tris[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-(hydroxy-kappaO)-4,6-dimethyl-7-oxohepta-2,4-dienamidato-kappaO]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H63FeN6O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO[Fe](ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C17H21N2O3.Fe/c3*1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4;/h3*5-11,13H,1-4H3,(H-,18,20,22);/q3*-1;+3/b3*10-5+,12-11+;/t3*13-;/m111./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWHYHPOGZUENL-KZKGWZQBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39146 is_a: CHEBI:33892 [Term] id: CHEBI:52404 name: quinomethanes def: "Methylidenecyclohexadienones and dimethylidenecyclohexadienes, formally derived from quinones by replacement of one or both of the quinone oxygens by methylidene groups." [] synonym: "quinomethane" RELATED [ChEBI:] synonym: "quinomethanes" EXACT [ChEBI:] synonym: "quinone methanes" RELATED [ChEBI:] is_a: CHEBI:33598 [Term] id: CHEBI:52405 name: quinodimethane def: "A dimethylidenecyclohexadiene, formally derived from benzoquinone by replacement of both of the quinone oxygens by methylidene groups." [] synonym: "quinone dimethanes" RELATED [ChEBI:] synonym: "quinodimethanes" RELATED [ChEBI:] synonym: "xylylene" RELATED [ChEBI:] synonym: "xylylenes" RELATED [ChEBI:] is_a: CHEBI:52404 [Term] id: CHEBI:52410 name: p-quinodimethane def: "A quinodimethane that has formula C8H8." [] synonym: "1,4-quinodimethane" RELATED [ChEBI:] synonym: "3,6-dimethylidenecyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-xylylene" RELATED [ChEBI:] synonym: "3,6-bis(methylene)-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C=c1ccc(=C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NRNFFDZCBYOZJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:502-86-3 "CAS Registry Number" xref: NIST Chemistry WebBook:502-86-3 "CAS Registry Number" xref: Beilstein:1847542 "Beilstein Registry Number" is_a: CHEBI:52405 [Term] id: CHEBI:52411 name: o-quinodimethane def: "A quinodimethane that has formula C8H8." [] synonym: "5,6-bis(methylene)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-quinodimethane" RELATED [ChEBI:] synonym: "o-Xylylene" RELATED [ChemIDplus:] synonym: "5,6-dimethylidenecyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C=c1ccccc1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XURVRZSODRHRNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32796-95-5 "CAS Registry Number" xref: NIST Chemistry WebBook:32796-95-5 "CAS Registry Number" xref: Beilstein:2036283 "Beilstein Registry Number" is_a: CHEBI:52405 [Term] id: CHEBI:52407 name: quinomethane def: "A methylidenecyclohexadienone, formally derived from a benzoquinone by replacement of one of the quinone oxygens by a methylidene group." [] synonym: "quinomonomethane" RELATED [ChEBI:] is_a: CHEBI:52404 [Term] id: CHEBI:52406 name: p-quinomethane def: "A quinomethane that has formula C7H6O." [] synonym: "4-Methylene-2,5-cyclohexadiene-1-one" RELATED [ChemIDplus:] synonym: "4-methylidenecyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-quinone methide" RELATED [ChEBI:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OJPNKYLDSDFUPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:502-87-4 "CAS Registry Number" xref: ChemIDplus:502-87-4 "CAS Registry Number" is_a: CHEBI:52407 [Term] id: CHEBI:52409 name: o-quinomethane def: "A quinomethane that has formula C7H6O." [] synonym: "6-methylidenecyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "o-quinone methide" RELATED [ChEBI:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSDWWGAIPUNJAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1922177 "Beilstein Registry Number" is_a: CHEBI:52407 [Term] id: CHEBI:33659 name: organic aromatic compound synonym: "organic aromatic compounds" RELATED [ChEBI:] is_a: CHEBI:33655 is_a: CHEBI:33832 [Term] id: CHEBI:26004 name: phenylpropanoid def: "Any of secondary metabolites with structures based on a phenylpropane skeleton. The class includes phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules. Phenylpropanoids are also precursors of lignin." [] synonym: "phenylpropanoids" RELATED [ChEBI:] relationship: has_role CHEBI:26619 is_a: CHEBI:33659 [Term] id: CHEBI:22649 name: arylpyrone is_a: CHEBI:26004 [Term] id: CHEBI:25036 name: lignan def: "Polyphenolic substances derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton." [] synonym: "lignan" EXACT [ChEBI:] synonym: "lignans" RELATED [ChEBI:] is_a: CHEBI:26004 [Term] id: CHEBI:25035 name: lignane is_a: CHEBI:25036 [Term] id: CHEBI:23487 name: cyclolignane is_a: CHEBI:25035 [Term] id: CHEBI:49211 name: syringaresinol def: "A lignane that has formula C22H26O8." [] synonym: "3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25035 [Term] id: CHEBI:49212 name: (-)-syringaresinol def: "A syringaresinol that has formula C22H26O8." [] synonym: "(7beta,7'beta,8beta,8'beta)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-WRMVBYCNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:525027 "ChEMBL COMPOUND" xref: Beilstein:6577407 "Beilstein Registry Number" is_a: CHEBI:49211 relationship: is_enantiomer_of CHEBI:47 [Term] id: CHEBI:47 name: (+)-syringaresinol def: "A syringaresinol that has formula C22H26O8." [] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Syringaresinol" EXACT [KEGG COMPOUND:] synonym: "C22H26O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-HCIHMXRSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10889 "KEGG COMPOUND" xref: ChemIDplus:21453-69-0 "CAS Registry Number" xref: KEGG COMPOUND:21453-69-0 "CAS Registry Number" xref: ChEMBL:404619 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:49211 relationship: is_enantiomer_of CHEBI:49212 [Term] id: CHEBI:25497 name: neolignan is_a: CHEBI:26004 [Term] id: CHEBI:25496 name: neolignane is_a: CHEBI:25497 [Term] id: CHEBI:23490 name: cycloneolignane is_a: CHEBI:25496 [Term] id: CHEBI:23820 name: dineolignan is_a: CHEBI:25496 [Term] id: CHEBI:25808 name: oxyneolignane is_a: CHEBI:25496 [Term] id: CHEBI:26656 name: sesquineolignane is_a: CHEBI:25496 [Term] id: CHEBI:26659 name: sesterneolignane is_a: CHEBI:25496 [Term] id: CHEBI:26196 name: polyphenylpropanoid is_a: CHEBI:26004 [Term] id: CHEBI:6457 name: lignin alt_id: CHEBI:25037 def: "A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure." [] xref: Wikipedia:Lignin "Wikipedia" is_a: CHEBI:26196 [Term] id: CHEBI:26776 name: stilbenoid def: "One of a small group of phenylpropanoids characterised by a 1,2-diphenylethylene backbone." [] synonym: "stilbenoids" RELATED [ChEBI:] synonym: "stilbenes" RELATED [ChEBI:] is_a: CHEBI:26004 relationship: has_role CHEBI:26619 [Term] id: CHEBI:28152 name: 3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid alt_id: CHEBI:20050 alt_id: CHEBI:1528 def: "A stilbenoid that has formula C21H22O4." [] synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylvinyl]benzoic acid" RELATED [ChEBI:] synonym: "3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid" EXACT [KEGG COMPOUND:] synonym: "C21H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c(C(O)=O)c(\\C=C\\c2ccccc2)c1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMCTODOEICLEB-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6739908 "Beilstein Registry Number" xref: KEGG COMPOUND:C10264 "KEGG COMPOUND" xref: KEGG COMPOUND:87402-83-3 "CAS Registry Number" is_a: CHEBI:26776 [Term] id: CHEBI:377106 name: (E)-4-nitrostilbene alt_id: CHEBI:34007 def: "A stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group." [] synonym: "(E)-1-Nitro-4-(2-phenylethenyl)benzene" RELATED [ChemIDplus:] synonym: "1-Nitro-4-styryl-benzene" RELATED [ChEMBL:] synonym: "1-nitro-4-[(E)-2-phenylethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-Nitrostilbene" RELATED [ChemIDplus:] synonym: "1-nitro-4-[(E)-2-phenylvinyl]benzene" RELATED [IUPAC:] synonym: "(E)-4-Nitrostilbene" EXACT [KEGG COMPOUND:] synonym: "1-nitro-4-[(E)-2-phenylvinyl]benzene" RELATED [ChEBI:] synonym: "trans-p-Nitrostilbene" RELATED [KEGG COMPOUND:] synonym: "C14H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZISCOWXWCHUSMH-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:1311157 "Reaxys Registry Number" xref: LIPID MAPS:LMPK13090020 "LIPID MAPS instance" xref: ChemIDplus:1694-20-8 "CAS Registry Number" xref: ChemIDplus:1311157 "Beilstein Registry Number" xref: KEGG COMPOUND:C14662 "KEGG COMPOUND" xref: KEGG COMPOUND:1694-20-8 "CAS Registry Number" is_a: CHEBI:26776 relationship: has_role CHEBI:25435 [Term] id: CHEBI:26801 name: styrylpyrone is_a: CHEBI:26004 [Term] id: CHEBI:14469 name: isomethyleugenol def: "A phenylpropanoid that has formula C11H14O2." [] synonym: "1-Veratryl-1-propene" RELATED [ChemIDplus:] synonym: "Isoeugenol methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Methylisoeugenol" RELATED [NIST Chemistry WebBook:] synonym: "Isohomogenol" RELATED [NIST Chemistry WebBook:] synonym: "4-Propenylveratrole" RELATED [ChemIDplus:] synonym: "1,2-dimethoxy-4-(prop-1-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoeugenyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "1,3,4-Isoeugenol methyl ether" RELATED [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(C=CC)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93-16-3 "CAS Registry Number" xref: Beilstein:880472 "Beilstein Registry Number" xref: NIST Chemistry WebBook:93-16-3 "CAS Registry Number" is_a: CHEBI:26004 [Term] id: CHEBI:6877 name: trans-isomethyleugenol def: "An isomethyleugenol that has formula C11H14O2." [] synonym: "1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Methylisoeugenol" RELATED [KEGG COMPOUND:] synonym: "trans-4-Propenylveratrole" RELATED [ChemIDplus:] synonym: "(E)-methyl isoeugenol" RELATED [ChEBI:] synonym: "4-trans-Propenylveratrole" RELATED [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(\\C=C\\C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6379-72-2 "CAS Registry Number" xref: Beilstein:880472 "Beilstein Registry Number" xref: ChemIDplus:6379-72-2 "CAS Registry Number" xref: KEGG COMPOUND:C10478 "KEGG COMPOUND" xref: ChEMBL:543337 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:6379-72-2 "CAS Registry Number" is_a: CHEBI:14469 [Term] id: CHEBI:50550 name: cis-isomethyleugenol def: "An isomethyleugenol that has formula C11H14O2." [] synonym: "1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-Propenyl veratrole" RELATED [ChemIDplus:] synonym: "cis-Methyl isoeugenol" RELATED [ChemIDplus:] synonym: "(Z)-methyl isoeugenol" RELATED [NIST Chemistry WebBook:] synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(\\C=C/C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6380-24-1 "CAS Registry Number" xref: ChEMBL:745503 "ChEMBL COMPOUND" xref: Beilstein:1911284 "Beilstein Registry Number" xref: ChemIDplus:6380-24-1 "CAS Registry Number" is_a: CHEBI:14469 [Term] id: CHEBI:53629 name: norlignan def: "Any member of the group of plant secondary metabolites with a diphenylpentane skeleton." [] xref: CiteXplore:21115888 "PubMed citation" xref: CiteXplore:18794779 "PubMed citation" xref: CiteXplore:18958422 "PubMed citation" xref: CiteXplore:12122678 "PubMed citation" is_a: CHEBI:26004 [Term] id: CHEBI:53627 name: agatharesinol def: "A major heartwood norlignan characterised by a core trans-3-p-hydroxyphenyl-1-phenylpropene structural unit." [] synonym: "(2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVUXXXYVVWRAIA-UDEVJOAWSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:2336768 "Beilstein Registry Number" is_a: CHEBI:53629 [Term] id: CHEBI:53644 name: sequirin C def: "A derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound." [] synonym: "4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWISKPOVFKUES-SITIDLGXSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: ChEMBL:1177661 "ChEMBL COMPOUND" xref: Beilstein:7354895 "Beilstein Registry Number" is_a: CHEBI:53629 relationship: has_functional_parent CHEBI:53627 [Term] id: CHEBI:53645 name: sugiresinol def: "An isomer of agatharesinol in which the dihydroxypentene side chain is cyclised." [] synonym: "(1R)-1,5-anhydro-2,3-dideoxy-1,3-bis(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-sugiresinol" RELATED [ChEBI:] synonym: "(3S)-tetrahydro-4alpha,6alpha-bis(4-hydroxyphenyl)-2H-pyran-3-ol" RELATED [ChEBI:] synonym: "sequirin A" RELATED [ChEBI:] synonym: "C17H18O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQRWWSPNQHLXDY-GVDBMIGSSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:33909 "Beilstein Registry Number" is_a: CHEBI:53629 relationship: has_functional_parent CHEBI:53627 [Term] id: CHEBI:53646 name: hydroxysugiresinol def: "A derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent." [] synonym: "4-[(2R)-3,4,5,6-tetrahydro-5alpha-hydroxy-2-(4-hydroxyphenyl)-2H-pyran-4beta-yl]-1,2-benzenediol" RELATED [ChEBI:] synonym: "sequirin B" RELATED [ChEBI:] synonym: "(1R)-1,5-anhydro-2,3-dideoxy-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTBMETYOQLNVNV-IAOVAPTHSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:7272673 "Beilstein Registry Number" is_a: CHEBI:53629 relationship: has_functional_parent CHEBI:53645 [Term] id: CHEBI:435764 name: hinokiresinol def: "An analogue of agatharesinol in which the side chain is substituted by a vinyl group." [] synonym: "4,4'-(1E)-penta-1,4-diene-1,3-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[1-[(E)-4-Hydroxystyryl]allyl]phenol" RELATED [ChEBI:] synonym: "Nyasol" RELATED [ChEBI:] synonym: "4,4'-[(E)-3-Vinyl-1-propene-1,3-diyl]bis[phenol]" RELATED [ChEBI:] synonym: "4-[(1E,3S)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C(C=C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEAUNWQYYMXIRB-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" xref: Beilstein:1971903 "Beilstein Registry Number" is_a: CHEBI:53629 [Term] id: CHEBI:60973 name: suberin def: "A complex lipophilic polymer macromolecule, containing a fatty acid-derived domain (aliphatic suberin) and a (poly)hydroxycinnamate domain (aromatic suberin)." [] xref: SUBMITTER:19846769 "PubMed citation" is_a: CHEBI:26004 is_a: CHEBI:26178 [Term] id: CHEBI:51958 name: organic polycyclic compound synonym: "organic polycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33832 is_a: CHEBI:33635 [Term] id: CHEBI:51959 name: organic tricyclic compound synonym: "organic tricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:51958 [Term] id: CHEBI:36809 name: tricyclic antidepressant synonym: "tricyclic antidepressants" RELATED [ChEBI:] synonym: "antidepresivos triciclicos" RELATED [ChEBI:] synonym: "tricyclic antidepressant drugs" RELATED [ChEBI:] synonym: "tricyclic antidepressive agents" RELATED [ChEBI:] synonym: "antidepresivo triciclico" RELATED [ChEBI:] relationship: has_role CHEBI:35469 is_a: CHEBI:51959 [Term] id: CHEBI:59659 name: pyrenes is_a: CHEBI:51958 [Term] id: CHEBI:60201 name: perylenes def: "An organic molecule that contains a perylene skeleton." [] is_a: CHEBI:51958 relationship: has_part CHEBI:60200 [Term] id: CHEBI:51998 name: fulvenes def: "The hydrocarbon fulvene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvene skeleton by a heteroatom)." [] synonym: "fulvenes" EXACT IUPAC_NAME [IUPAC:] synonym: "fulvenos" RELATED [IUPAC:] is_a: CHEBI:33832 [Term] id: CHEBI:51999 name: fulvene def: "An organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes." [] synonym: "fulvene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "fulveno" RELATED [IUPAC:] synonym: "fulvene" EXACT [ChEBI:] synonym: "Fulven" RELATED [ChEBI:] synonym: "5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "C6H6" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PGTKVMVZBBZCKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2035989 "Beilstein Registry Number" xref: Gmelin:404831 "Gmelin Registry Number" xref: NIST Chemistry WebBook:497-20-1 "CAS Registry Number" xref: Wikipedia:Fulvene "Wikipedia" xref: ChemIDplus:497-20-1 "CAS Registry Number" xref: Reaxys:2035989 "Reaxys Registry Number" is_a: CHEBI:51998 [Term] id: CHEBI:52000 name: 2,3,4,5-tetramethylfulvene def: "A fulvene that has formula C10H14." [] synonym: "1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-tetramethyl-5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(=C)C(C)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYLMKTLFCIGRQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:76089-59-3 "CAS Registry Number" xref: Gmelin:82633 "Gmelin Registry Number" xref: ChemIDplus:76089-59-3 "CAS Registry Number" xref: Beilstein:3535755 "Beilstein Registry Number" is_a: CHEBI:51998 [Term] id: CHEBI:52001 name: 6-dimethylamino-2,5-diazafulvene def: "A fulvene that has formula C6H9N3." [] synonym: "1-(2H-imidazol-2-ylidene)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C=C1N=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3/c1-9(2)5-6-7-3-4-8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPWVWAMQJRNLIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11354737 "Beilstein Registry Number" is_a: CHEBI:51998 [Term] id: CHEBI:36867 name: pseudohalogen def: "Compounds that resemble the halogen elements, X2, in their chemistry." [] synonym: "pseudohalogens" RELATED [ChEBI:] synonym: "pseudohalogens" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalogen" EXACT [IUPAC:] is_a: CHEBI:50860 [Term] id: CHEBI:29308 name: oxalonitrile def: "A pseudohalogen that has formula C2N2." [] synonym: "carbon nitride" RELATED [ChemIDplus:] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxalonitrile" EXACT [IUPAC:] synonym: "NCCN" RELATED [IUPAC:] synonym: "(CN)2" RELATED [ChEBI:] synonym: "oxalic nitrile" RELATED [NIST Chemistry WebBook:] synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2" RELATED [IUPAC:] synonym: "dicyan" RELATED [NIST Chemistry WebBook:] synonym: "dicyanogen" RELATED [NIST Chemistry WebBook:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "N#CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2/c3-1-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:460-19-5 "CAS Registry Number" xref: Gmelin:1090 "Gmelin Registry Number" xref: Beilstein:1732464 "Beilstein Registry Number" xref: ChemIDplus:460-19-5 "CAS Registry Number" is_a: CHEBI:36867 [Term] id: CHEBI:36870 name: selenocyanogen def: "A pseudohalogen that has formula C2N2Se2." [] synonym: "bis[(cyanido--C)selenium](Se--Se)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SeCN)2" RELATED [ChEBI:] synonym: "diselanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "NCSeSeCN" RELATED [ChEBI:] synonym: "C2N2Se2" RELATED FORMULA [ChEBI:] synonym: "N#C[Se][Se]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2Se2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SSGHNQPVSRJHEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1740564 "Beilstein Registry Number" xref: Gmelin:101078 "Gmelin Registry Number" is_a: CHEBI:36867 [Term] id: CHEBI:37602 name: allenes def: "Hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others." [] synonym: "R2C=C=CR2" RELATED [IUPAC:] synonym: "allenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 [Term] id: CHEBI:37601 name: allene def: "A member of the allenes that has formula C3H4." [] synonym: "1,2-propadiene" RELATED [NIST Chemistry WebBook:] synonym: "propa-1,2-diene" RELATED [IUPAC:] synonym: "allene" EXACT IUPAC_NAME [IUPAC:] synonym: "propadiene" RELATED [ChemIDplus:] synonym: "dimethylenemethane" RELATED [NIST Chemistry WebBook:] synonym: "CH2=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4/c1-3-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:463-49-0 "CAS Registry Number" xref: Beilstein:1730774 "Beilstein Registry Number" xref: Gmelin:860 "Gmelin Registry Number" xref: ChEMBL:291537 "ChEMBL COMPOUND" xref: ChemIDplus:463-49-0 "CAS Registry Number" is_a: CHEBI:37602 [Term] id: CHEBI:37608 name: cumulene def: "Hydrocarbons (and by extension, derivatives formed by substitution) having three or more cumulative double bonds, e.g. R2C=C=C=CR2." [] synonym: "cumulenes" RELATED [ChEBI:] synonym: "cumulenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 [Term] id: CHEBI:37609 name: butatriene def: "A cumulene that has formula C4H4." [] synonym: "CH2=C=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-butatriene" RELATED [ChemIDplus:] synonym: "buta-1,2,3-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4/c1-3-4-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2873-50-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2873-50-9 "CAS Registry Number" xref: Beilstein:1718757 "Beilstein Registry Number" is_a: CHEBI:37608 [Term] id: CHEBI:36606 name: acid anhydride def: "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl." [] synonym: "anhydride d'acide" RELATED [ChEBI:] synonym: "acid anhydrides" RELATED [ChEBI:] synonym: "acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acid anhydride" EXACT [IUPAC:] is_a: CHEBI:50860 [Term] id: CHEBI:36607 name: cyclic acid anhydride def: "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring." [] synonym: "cyclic acid anhydrides" RELATED [ChEBI:] synonym: "cyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic anhydrides" RELATED [IUPAC:] is_a: CHEBI:36606 [Term] id: CHEBI:37798 name: cyclic phosphorus acid anhydride synonym: "cyclic phosphorus acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36607 [Term] id: CHEBI:36608 name: acyclic acid anhydride synonym: "acyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic acid anhydride" EXACT [ChEBI:] synonym: "acyclic anhydrides" RELATED [IUPAC:] synonym: "acyclic acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36606 [Term] id: CHEBI:37786 name: acyclic phosphorus acid anhydride synonym: "acyclic phosphorus acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36608 [Term] id: CHEBI:29664 name: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid is_a: CHEBI:37786 [Term] id: CHEBI:37787 name: acyclic mixed acid anhydride synonym: "acyclic mixed acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36608 [Term] id: CHEBI:36587 name: organic oxo compound def: "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element." [] synonym: "organic oxo compounds" RELATED [ChEBI:] synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:46629 is_a: CHEBI:50860 [Term] id: CHEBI:36598 name: heterone def: "Organic compounds having an oxygen atom formally doubly bonded to a heteroatom." [] synonym: "heterones" RELATED [ChEBI:] synonym: "heterones" EXACT IUPAC_NAME [IUPAC:] synonym: "heterone" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 [Term] id: CHEBI:36599 name: acyclic heterone is_a: CHEBI:36598 [Term] id: CHEBI:59656 name: phosphine oxide def: "Phosphine oxides are organophosphorus compounds with the formula OPR3, where R = alkyl or aryl. They are considered to be the most stable organophosphorus compounds." [] synonym: "phosphine oxides" RELATED [ChEBI:] synonym: "phosphane oxide" RELATED [ChEBI:] synonym: "phosphane oxides" RELATED [ChEBI:] synonym: "OPR3" RELATED FORMULA [ChEBI:] synonym: "[*]P([*])([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36599 [Term] id: CHEBI:36601 name: triphenylphosphane oxide def: "A phosphine oxide that has formula C18H15OP." [] synonym: "triphenylphosphanoxide" RELATED [NIST Chemistry WebBook:] synonym: "triphenyl phosphine oxide" RELATED [ChemIDplus:] synonym: "Triphenylphosphanoxid" RELATED [NIST Chemistry WebBook:] synonym: "triphenyl-lambda(5)-phosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyl phosphorus oxide" RELATED [ChemIDplus:] synonym: "triphenylphosphane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylphosphine oxide" RELATED [ChemIDplus:] synonym: "C18H15OP" RELATED FORMULA [ChEBI:] synonym: "O=P(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:791-28-6 "CAS Registry Number" xref: Gmelin:6758 "Gmelin Registry Number" xref: Beilstein:745854 "Beilstein Registry Number" xref: ChemIDplus:791-28-6 "CAS Registry Number" xref: ChEMBL:568523 "ChEMBL COMPOUND" is_a: CHEBI:59656 [Term] id: CHEBI:36600 name: cyclic heterone is_a: CHEBI:36598 [Term] id: CHEBI:24782 name: imide def: "Diacyl derivatives of ammonia or primary amines, especially those cyclic compounds derived from diacids. In additive nomenclature, in which imide is analogous to oxide, the term is used to name compounds of the type R3Y(+)-N(-)R (Y = N, P) and R2Z(+)-N(-)R (Z = O, S, Se, Te), which are the products of formal attachment of an RN= group to N, P, O, S, Se, Te. The term is also used for salts having the anion RN(2-)." [] synonym: "imide" EXACT [ChEBI:] synonym: "imides" RELATED [ChEBI:] is_a: CHEBI:33257 is_a: CHEBI:50860 [Term] id: CHEBI:35356 name: dicarboximide def: "An imide in which the two acyl substituents on nitrogen are carboacyl groups." [] synonym: "secondary carboxamide" RELATED [ChEBI:] synonym: "dicarboximides" RELATED [ChEBI:] synonym: "C2HNO2R2" RELATED FORMULA [ChEBI:] synonym: "[H]N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24782 [Term] id: CHEBI:38817 name: phthalimide def: "A dicarboximide that has formula C8H5NO2." [] synonym: "1H-Isoindole-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "2-Diazoindan-1,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Isoindolinedione" RELATED [ChemIDplus:] synonym: "isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Phthalic imide" RELATED [NIST Chemistry WebBook:] synonym: "C8H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1NC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJCHHZQLQNZHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:122020 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:85-41-6 "CAS Registry Number" xref: Beilstein:118522 "Beilstein Registry Number" xref: ChemIDplus:85-41-6 "CAS Registry Number" is_a: CHEBI:35356 [Term] id: CHEBI:39398 name: phthalimide insecticide synonym: "phthalimide insecticides" RELATED [ChEBI:] relationship: has_role CHEBI:24852 relationship: has_functional_parent CHEBI:38817 is_a: CHEBI:35356 [Term] id: CHEBI:53110 name: 4,5-dianilinophthalimide def: "Phthalimide substituted at the 4- and 5-positions by anilino groups." [] synonym: "5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cgp 52411" RELATED [ChemIDplus:] synonym: "C20H15N3O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)" RELATED InChI [ChEBI:] synonym: "InChIKey=AAALVYBICLMAMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:157168-02-0 "CAS Registry Number" xref: ChEMBL:102753 "ChEMBL COMPOUND" xref: CiteXplore:8134396 "PubMed citation" xref: SUBMITTER:8134396 "Beilstein Registry Number" relationship: has_role CHEBI:38637 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:38817 [Term] id: CHEBI:52276 name: terrylendiimide def: "A dicarboximide that has formula C58H46N2O4." [] synonym: "2,11-bis{2,6-bis[1-(propan-2-yl)]phenyl}benzo[13,14]isoquino[6',5',4':8,9,10]pentapheno[3,4,5-def]isoquinoline-1,3,10,12(2H,11H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "Terrylendiimid" RELATED [ChEBI:] synonym: "C58H46N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)c1=O)c4c59)c68)c(=O)n(-c1c(cccc1C(C)C)C(C)C)c7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H46N2O4/c1-27(2)31-11-9-12-32(28(3)4)53(31)59-55(61)43-23-19-39-35-15-17-37-41-21-25-45-52-46(58(64)60(57(45)63)54-33(29(5)6)13-10-14-34(54)30(7)8)26-22-42(50(41)52)38-18-16-36(47(35)48(37)38)40-20-24-44(56(59)62)51(43)49(39)40/h9-30H,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MSVQCGXIWUTCFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:35356 [Term] id: CHEBI:62882 name: IWR-1-endo def: "A dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group." [] synonym: "IRW1" RELATED [SUBMITTER:] synonym: "4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H19N3O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H]3C[C@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGSXEXBYLJIOGF-ALFLXDJESA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:19908763 "Reaxys Registry Number" xref: ChEMBL:656570 "ChEMBL COMPOUND" xref: CiteXplore:19410457 "PubMed citation" xref: SUBMITTER:19759537 "PubMed citation" xref: SUBMITTER:19125156 "PubMed citation" xref: Patent:WO2009155001 "Patent" relationship: has_role CHEBI:62914 is_a: CHEBI:35356 is_a: CHEBI:35990 [Term] id: CHEBI:62883 name: IWR-1-exo def: "A dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo." [] synonym: "4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H19N3O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGSXEXBYLJIOGF-BTYSMDAFSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:663568 "ChEMBL COMPOUND" xref: SUBMITTER:19759537 "PubMed citation" xref: CiteXplore:19410457 "PubMed citation" xref: SUBMITTER:19125156 "PubMed citation" xref: Patent:WO2009155001 "Patent" xref: Reaxys:19908762 "Reaxys Registry Number" relationship: has_role CHEBI:62914 is_a: CHEBI:35356 is_a: CHEBI:35990 [Term] id: CHEBI:37716 name: mixed diacylamine synonym: "mixed diacylamines" RELATED [ChEBI:] is_a: CHEBI:24782 [Term] id: CHEBI:48872 name: thionylimide def: "An imide in which an imino group and an oxo group are both attached to an atom of sulfur." [] synonym: "HNOS" RELATED FORMULA [ChEBI:] synonym: "N=S=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNOS/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIZNQHDTOZMVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13817-04-4 "CAS Registry Number" xref: Reaxys:14939421 "Reaxys Registry Number" xref: NIST Chemistry WebBook:13817-04-4 "CAS Registry Number" is_a: CHEBI:24782 [Term] id: CHEBI:48257 name: aminosulfinyl group relationship: is_substituent_group_from CHEBI:48872 is_a: CHEBI:33246 [Term] id: CHEBI:35701 name: ester alt_id: CHEBI:4859 alt_id: CHEBI:23960 def: "A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter." [] synonym: "Ester" EXACT [KEGG COMPOUND:] synonym: "esters" RELATED [ChEBI:] xref: KEGG COMPOUND:C00287 "KEGG COMPOUND" is_a: CHEBI:50860 [Term] id: CHEBI:38914 name: imidothiocarbamic ester is_a: CHEBI:35701 [Term] id: CHEBI:51307 name: diester def: "A diester is a compound containing two ester groups." [] synonym: "diesters" RELATED [ChEBI:] synonym: "diester" EXACT [ChEBI:] is_a: CHEBI:35701 [Term] id: CHEBI:62732 name: aromatic ester def: "An ester where the ester linkage is bonded directly to an aromatic system." [] synonym: "aromatic esters" RELATED [ChEBI:] is_a: CHEBI:35701 is_a: CHEBI:33655 [Term] id: CHEBI:26959 name: thiocarboxylic ester def: "A compound in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] synonym: "thiocarboxylic esters" RELATED [ChEBI:] is_a: CHEBI:35701 [Term] id: CHEBI:38127 name: thiocarbamic ester is_a: CHEBI:26959 [Term] id: CHEBI:38128 name: monothiocarbamic ester is_a: CHEBI:38127 [Term] id: CHEBI:38129 name: dithiocarbamic ester is_a: CHEBI:38127 [Term] id: CHEBI:59785 name: dithioester def: "A compound of general formula RC(=S)SR'." [] synonym: "dithio ester" RELATED [ChEBI:] synonym: "dithioesters" RELATED [ChEBI:] synonym: "CS2R2" RELATED FORMULA [ChEBI:] synonym: "[*]C(=S)S[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26959 [Term] id: CHEBI:568802 name: 2-(4-methoxyphenyl)-2-oxoethyl dithiobutyrate def: "The thioester formed between dithiobutyric acid and 1-(4-methoxyphenyl)-2-sulfanylethanone." [] synonym: "2-(4-methoxyphenyl)-2-oxoethyl butane(dithioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-methoxyphenyl)-2-oxoethyl dithiobutyrate" RELATED [ChEBI:] synonym: "C13H16O2S2" RELATED FORMULA [ChEBI:] synonym: "CCCC(=S)SCC(=O)c1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O2S2/c1-3-4-13(16)17-9-12(14)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZUXMHLRMMAHNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11686061 "Beilstein Registry Number" xref: ChEMBL:18558669 "PubMed citation" is_a: CHEBI:59785 [Term] id: CHEBI:26043 name: phosphinic ester is_a: CHEBI:35701 [Term] id: CHEBI:39407 name: phosphinamidate synonym: "phosphinamidates" RELATED [ChEBI:] is_a: CHEBI:26043 is_a: CHEBI:39406 [Term] id: CHEBI:26178 name: polyester macromolecule def: "A macromolecule composed of units connected by carboxylic ester (-O-CO-) linkages." [] synonym: "polyesters" RELATED [ChEBI:] synonym: "polyester" RELATED [ChEBI:] xref: Beilstein:8192505 "Beilstein Registry Number" is_a: CHEBI:35701 is_a: CHEBI:33839 [Term] id: CHEBI:53200 name: poly(caprolactone) macromolecule def: "A homopolymer macromolecule, prepared from epsilon-caprolactone." [] synonym: "PCL" RELATED [ChEBI:] synonym: "poly(epsilon-caprolactone)" RELATED [ChEBI:] synonym: "poly(capro-lactone)" RELATED [ChEBI:] synonym: "poly[(1-oxohexane-1,6-diyl)oxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(caprolactone)" RELATED [ChEBI:] synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 is_a: CHEBI:26178 [Term] id: CHEBI:60736 name: poly(caprolactone) polymer def: "A homopolymer, composed of poly(caprolactone) macromolecules." [] synonym: "PCL" RELATED [ChEBI:] synonym: "poly(epsilon-caprolactone)" RELATED [ChEBI:] synonym: "poly(capro-lactone)" RELATED [ChEBI:] synonym: "poly(caprolactone)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60160 relationship: has_part CHEBI:53200 [Term] id: CHEBI:53257 name: poly(p-phenylene terephthalate) macromolecule def: "A macromolecule composed of repeating p-phenylene terephthalate groups." [] synonym: "poly(p-phenylene terephthalate)" RELATED [ChEBI:] synonym: "PPT" RELATED [SUBMITTER:] synonym: "(C14H8O4)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:26178 [Term] id: CHEBI:61453 name: poly(p-phenylene terephthalate) polymer def: "A polyester polymer, composed of poly(p-phenylene terephthalate) macromolecules." [] synonym: "poly(p-phenylene terephthalate)" RELATED [ChEBI:] synonym: "PPT" RELATED [ChEBI:] is_a: CHEBI:60160 relationship: has_part CHEBI:53257 [Term] id: CHEBI:53259 name: poly(ethylene terephthalate) macromolecule def: "A macromolecule composed of repeating ethylene terephthalate units." [] synonym: "polyethyleneterephthalate" RELATED [SUBMITTER:] synonym: "Ethylene terephthalate polymer" RELATED [ChemIDplus:] synonym: "poly(oxyethyleneoxyterephthaloyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pegoteratum" RELATED INN [ChemIDplus:] synonym: "poly(ethylene terephthalate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Terephtahlic acid-ethylene glycol polyester" RELATED [ChemIDplus:] synonym: "Lavsan" RELATED [ChemIDplus:] synonym: "Ethylene terephthalate oligomer" RELATED [ChemIDplus:] synonym: "poly(ethylene terephthalate)" RELATED [ChEBI:] synonym: "Poly(ethylene terephthalate) glycol" RELATED [ChemIDplus:] synonym: "Poly(oxyethyleneoxyterephthaloyl)" RELATED [NIST Chemistry WebBook:] synonym: "Polyethylene terephthalate" RELATED [ChemIDplus:] synonym: "Pegoterato" RELATED INN [ChemIDplus:] synonym: "PETE" RELATED [SUBMITTER:] synonym: "Poly(ethylene terephthalate)" RELATED [ChemIDplus:] synonym: "Polyethylene terephthalate film" RELATED [ChemIDplus:] synonym: "polyethylene terephthalate" RELATED [SUBMITTER:] synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" RELATED [ChemIDplus:] synonym: "(C12H14O5)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8611129 "Beilstein Registry Number" xref: ChemIDplus:25038-59-9 "CAS Registry Number" xref: NIST Chemistry WebBook:25038-59-9 "CAS Registry Number" xref: Beilstein:8193603 "Beilstein Registry Number" xref: Beilstein:9473797 "Beilstein Registry Number" is_a: CHEBI:26178 [Term] id: CHEBI:61452 name: poly(ethylene terephthalate) polymer def: "A polyester polymer, composed of poly(ethylene terephthalate) macromolecules." [] synonym: "polyethyleneterephthalate" RELATED [ChEBI:] synonym: "Poly(oxyethyleneoxyterephthaloyl)" RELATED [ChEBI:] synonym: "Lavsan" RELATED [ChEBI:] synonym: "Polyethylene terephthalate film" RELATED [ChEBI:] synonym: "Pegoteratum" RELATED [ChEBI:] synonym: "Ethylene terephthalate polymer" RELATED [ChEBI:] synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" RELATED [ChEBI:] synonym: "Polyethylene terephthalate" RELATED [ChEBI:] synonym: "poly(ethylene terephthalate)" RELATED [ChEBI:] synonym: "PETE" RELATED [ChEBI:] synonym: "polyethylene terephthalate" RELATED [ChEBI:] synonym: "Poly(ethylene terephthalate) glycol" RELATED [ChEBI:] synonym: "Pegoterato" RELATED [ChEBI:] synonym: "Terephtahlic acid-ethylene glycol polyester" RELATED [ChEBI:] synonym: "Poly(ethylene terephthalate)" RELATED [ChEBI:] is_a: CHEBI:60160 relationship: has_part CHEBI:53259 [Term] id: CHEBI:53354 name: poly(p-dioxanone) macromolecule def: "A macromolecule composed of repeating 2-hydroxyethoxyacetyl units, obtained via ring-opening polymerisation of p-dioxanone." [] synonym: "PPDX" RELATED [SUBMITTER:] synonym: "PPDO" RELATED [SUBMITTER:] synonym: "Poly(oxycarbonylmethyleneoxyethylene)" RELATED [ChemIDplus:] synonym: "poly(p-dioxanone)" RELATED [ChEBI:] synonym: "Polydioxanone" RELATED [ChemIDplus:] synonym: "poly(1,4-dioxane-2-one)" RELATED [SUBMITTER:] synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" RELATED [ChemIDplus:] synonym: "(C4H6O3)n" RELATED FORMULA [KEGG DRUG:] xref: KEGG DRUG:31621-87-1 "CAS Registry Number" xref: ChemIDplus:31621-87-1 "CAS Registry Number" xref: Beilstein:9475032 "Beilstein Registry Number" xref: KEGG DRUG:D05552 "KEGG DRUG" xref: Beilstein:9755168 "Beilstein Registry Number" xref: Beilstein:9475023 "Beilstein Registry Number" is_a: CHEBI:53223 is_a: CHEBI:26178 [Term] id: CHEBI:61607 name: poly(p-dioxanone) polymer def: "A poly(ether) polymer composed of poly(p-dioxanone) macromolecules." [] synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" RELATED [ChEBI:] synonym: "poly(p-dioxanone)" RELATED [ChEBI:] synonym: "PPDO" RELATED [ChEBI:] synonym: "Poly(oxycarbonylmethyleneoxyethylene)" RELATED [ChEBI:] synonym: "poly(1,4-dioxane-2-one)" RELATED [ChEBI:] synonym: "PPDX" RELATED [ChEBI:] synonym: "Polydioxanone" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53354 is_a: CHEBI:60160 [Term] id: CHEBI:53387 name: poly(hydroxyalkanoate) def: "A polymer composed of repeating hydroxyalkanoyl units." [] synonym: "polyhydroxyalkanoate" RELATED [SUBMITTER:] synonym: "polyhydroxyalkanoates" RELATED [SUBMITTER:] synonym: "poly(hydroxyalkanoate)s" RELATED [SUBMITTER:] synonym: "PHAs" RELATED [SUBMITTER:] is_a: CHEBI:26178 [Term] id: CHEBI:53388 name: poly(hydroxybutyrate) def: "A polymer composed of repeating hydroxybutyryl units." [] synonym: "poly(hydroxybutyrate)s" RELATED [SUBMITTER:] synonym: "poly(hydroxy butyrate)s" RELATED [SUBMITTER:] synonym: "PHB" RELATED [SUBMITTER:] synonym: "polyhydroxy butyrates" RELATED [SUBMITTER:] synonym: "polyhydroxybutyrates" RELATED [SUBMITTER:] synonym: "polyhydroxy butyrate" RELATED [SUBMITTER:] synonym: "PHBs" RELATED [SUBMITTER:] synonym: "poly(hydroxy butyrate)" RELATED [SUBMITTER:] synonym: "polyhydroxybutyrate" RELATED [SUBMITTER:] is_a: CHEBI:53387 [Term] id: CHEBI:53389 name: poly(3-hydroxybutyrate) def: "A polymer composed of repeating 3-hydroxybutyryl units." [] synonym: "poly(3-hydroxy butyrate)" RELATED [SUBMITTER:] synonym: "P3HB" RELATED [SUBMITTER:] synonym: "poly-3-hydroxybutyrate" RELATED [SUBMITTER:] synonym: "poly[oxy(1-methyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybutanoic acid homopolymer" RELATED [ChemIDplus:] synonym: "poly-3-hydroxy butyrate" RELATED [SUBMITTER:] synonym: "Poly(3-hydroxybutyrate)" EXACT [ChemIDplus:] synonym: "Poly-beta-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8675352 "Beilstein Registry Number" xref: Beilstein:8477473 "Beilstein Registry Number" xref: Beilstein:8196127 "Beilstein Registry Number" xref: ChemIDplus:26063-00-3 "CAS Registry Number" is_a: CHEBI:53388 [Term] id: CHEBI:53390 name: poly(hydroxyvalerate) def: "A polymer composed of repeating hydroxypentanoyl units." [] synonym: "polyhydroxyvalerates" RELATED [SUBMITTER:] synonym: "PHV" RELATED [SUBMITTER:] synonym: "poly(hydroxypentanoate)s" RELATED [SUBMITTER:] synonym: "PHVs" RELATED [SUBMITTER:] synonym: "polyhydroxypentanoate" RELATED [SUBMITTER:] synonym: "polyhydroxyvalerate" RELATED [SUBMITTER:] synonym: "poly(hydroxyvalerate)s" RELATED [SUBMITTER:] synonym: "poly(hydroxypentanoate)" RELATED [SUBMITTER:] synonym: "polyhydroxypentanoates" RELATED [SUBMITTER:] is_a: CHEBI:53387 [Term] id: CHEBI:53391 name: poly(3-hydroxyvalerate) def: "A polymer composed of repeating 3-hydroxypentanoyl units." [] synonym: "poly(3-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "poly[oxy(1-ethyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:83120-66-5 "CAS Registry Number" is_a: CHEBI:53390 [Term] id: CHEBI:53392 name: poly(5-hydroxyvalerate) def: "A polymer composed of repeating 5-hydroxypentanoyl units." [] synonym: "poly[oxy(1-oxopentane-1,5-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "poly(1-hydroxyvalerate)" RELATED [SUBMITTER:] synonym: "poly(5-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53390 [Term] id: CHEBI:53403 name: poly(menthide) macromolecule def: "A macromolecule composed of repeating (3R,6S)-6-hydroxy-3,7-dimethyloctanoyl units." [] synonym: "polymenthide" RELATED [SUBMITTER:] synonym: "poly(menthide)" RELATED [ChEBI:] synonym: "poly[(3R,6S)-6-hydroxy-3,7-dimethyloctanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{oxy[(1S,4R)-1-isopropyl-4-methyl-6-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C10H18O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:26178 is_a: CHEBI:37997 [Term] id: CHEBI:60161 name: poly(menthide) polymer def: "Poly(menthide) polymer is a homopolymer, composed of poly(menthide)macromolecules." [] synonym: "poly(menthide)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60160 relationship: has_part CHEBI:53403 [Term] id: CHEBI:53407 name: poly(lactic acid) macromolecule def: "A macromolecule composed of repeating 2-hydroxypropanoyl units." [] synonym: "poly(lactic acid)" RELATED [ChEBI:] synonym: "Polactide" RELATED [ChemIDplus:] synonym: "poly[oxy(1-methyl-2-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(lactic acid)s" RELATED [SUBMITTER:] synonym: "PLA" RELATED [SUBMITTER:] synonym: "PLAs" RELATED [SUBMITTER:] synonym: "PLac" RELATED [ChEBI:] synonym: "polylactides" RELATED [ChemIDplus:] synonym: "Polylactic acid" RELATED [ChemIDplus:] synonym: "polylactide" RELATED [ChemIDplus:] synonym: "poly(2-hydroxypropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "polylactic acids" RELATED [SUBMITTER:] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:26100-51-6 "CAS Registry Number" xref: Beilstein:8897340 "Beilstein Registry Number" is_a: CHEBI:26178 is_a: CHEBI:37997 [Term] id: CHEBI:53408 name: poly[(S)-lactic acid] def: "A polymer composed of repeating (S)-2-hydroxypropanoyl units." [] synonym: "PLLA" RELATED [ChemIDplus:] synonym: "poly((S)-lactic acid)" RELATED [SUBMITTER:] synonym: "(2S)-2-Hydroxypropanoic acid homopolymer" RELATED [ChemIDplus:] synonym: "poly{oxy[(1S)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(2S)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lactic acid homopolymer" RELATED [ChemIDplus:] synonym: "poly[(+)-lactic acid]" RELATED [SUBMITTER:] synonym: "Poly(lactic acid)" RELATED [ChemIDplus:] synonym: "poly(L-lactic acid)" RELATED [SUBMITTER:] synonym: "Poly-L-lactic acid" RELATED [ChemIDplus:] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10241256 "Beilstein Registry Number" xref: Beilstein:9117964 "Beilstein Registry Number" xref: ChemIDplus:26811-96-1 "CAS Registry Number" xref: Beilstein:8187812 "Beilstein Registry Number" is_a: CHEBI:53407 [Term] id: CHEBI:53409 name: poly[(R)-lactic acid] def: "A polymer composed of repeating (R)-2-hydroxypropanoyl units." [] synonym: "poly[(D)-lactide]" RELATED [SUBMITTER:] synonym: "poly[(D)-lactic acid]" RELATED [SUBMITTER:] synonym: "poly[(-)-lactic acid]" RELATED [SUBMITTER:] synonym: "poly[(R)-lactate]" RELATED [ChEBI:] synonym: "PDLA" RELATED [ChEBI:] synonym: "poly[(R)-lactide]" RELATED [SUBMITTER:] synonym: "poly{oxy[(1R)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(-)-lactate]" RELATED [ChEBI:] synonym: "poly((R)-lactic acid)" RELATED [SUBMITTER:] synonym: "poly((R)-lactide)" RELATED [SUBMITTER:] synonym: "poly[(2R)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(D)-lactate]" RELATED [ChEBI:] synonym: "poly[(-)-lactide]" RELATED [SUBMITTER:] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9547712 "Beilstein Registry Number" is_a: CHEBI:53407 [Term] id: CHEBI:60159 name: poly(lactic acid) polymer def: "Poly(lactic acid) polymer is a homopolymer, composed of poly(lactic acid) macromolecules." [] synonym: "Polylactide" RELATED [ChEBI:] synonym: "PLAs" RELATED [ChEBI:] synonym: "PLA" RELATED [ChEBI:] synonym: "poly(lactic acid)" RELATED [ChEBI:] synonym: "polylactides" RELATED [ChEBI:] synonym: "polylactide" RELATED [ChEBI:] synonym: "PLac" RELATED [ChEBI:] synonym: "poly(lactic acid)s" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53407 is_a: CHEBI:60160 [Term] id: CHEBI:53492 name: poly(glycolic acid) def: "A polymer composed of repeating hydroxyacetic acid units." [] synonym: "Polyglycolic acid" RELATED INN [KEGG DRUG:] synonym: "Acidum polyglycolicum" RELATED INN [ChemIDplus:] synonym: "Poly(p-dioxane-2,5-dione)" RELATED [ChemIDplus:] synonym: "Poly(oxycarbonylmethylene)" RELATED [ChemIDplus:] synonym: "poly[oxy(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Acido poliglicolico" RELATED INN [ChemIDplus:] synonym: "polyglycolic acid" RELATED [SUBMITTER:] synonym: "Acide polyglycolique" RELATED INN [ChemIDplus:] synonym: "polyglycolide" RELATED [SUBMITTER:] synonym: "Hydroxyacetic acid homopolymer" RELATED [ChemIDplus:] synonym: "Glycolic acid polymer" RELATED [ChemIDplus:] synonym: "(C2H2O2)n" RELATED FORMULA [ChEBI:] xref: KEGG DRUG:D05557 "KEGG DRUG" xref: KEGG DRUG:26009-03-0 "CAS Registry Number" xref: ChemIDplus:26009-03-0 "CAS Registry Number" xref: NIST Chemistry WebBook:26009-03-0 "CAS Registry Number" is_a: CHEBI:26178 [Term] id: CHEBI:53493 name: poly(D,L-lactic acid-co-glycolic acid) def: "A copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units." [] synonym: "DL-Lactic acid - glycolic acid copolymer" RELATED [ChemIDplus:] synonym: "Polyglactin 910" RELATED [ChemIDplus:] synonym: "poly(lactide-co-glycolide)" RELATED [SUBMITTER:] synonym: "Polyglactin 370" RELATED [ChemIDplus:] synonym: "poly(DL-lactic-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "poly(D,L-lactic-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "Glycolic acid - lactic acid copolymer" RELATED [ChemIDplus:] synonym: "poly(lactic acid-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "Glycolic-lactic acid polyester" RELATED [ChemIDplus:] synonym: "Poly(glycolic acid - lactic acid)" RELATED [ChemIDplus:] synonym: "(+-)-2-Hydroxypropanoic acid - hydroxyacetic acid copolymer" RELATED [ChemIDplus:] xref: KEGG DRUG:D06487 "KEGG DRUG" xref: ChemIDplus:34346-01-5 "CAS Registry Number" xref: KEGG DRUG:D05556 "KEGG DRUG" xref: KEGG DRUG:26780-50-7 "CAS Registry Number" xref: Beilstein:8189208 "Beilstein Registry Number" xref: ChemIDplus:26780-50-7 "CAS Registry Number" is_a: CHEBI:53310 is_a: CHEBI:26178 [Term] id: CHEBI:55310 name: poly(2,5-ethylene furandicarboxylate) def: "A polymer composed of 5-(ethoxycarbonyl)furan-2-carboxylic acid units." [] synonym: "poly(ethylene furandicarboxylate)" RELATED [SUBMITTER:] synonym: "PEF" RELATED [SUBMITTER:] synonym: "poly(2,5-ethylenefurandicarboxylate)" RELATED [SUBMITTER:] synonym: "poly(oxycarbonylfuran-2,5-diylcarbonyloxyethane-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(ethylenefurandicarboxylate)" RELATED [SUBMITTER:] synonym: "(C8H6O5)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:26178 [Term] id: CHEBI:60160 name: polyester polymer def: "Polyester polymer is a polymer, composed of polyester macromolecules." [] synonym: "polyesters" RELATED [ChEBI:] synonym: "polyester" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:26178 [Term] id: CHEBI:61005 name: poly(3-hydroxycarboxylic acid) polymer def: "A polyester polymer composed of repeating 3-hydroxycarboxylic acid units." [] synonym: "poly(3-hydroxyalkanoic acid)" RELATED [ChEBI:] synonym: "poly(3-hydroxycarboxylic acid)" RELATED [ChEBI:] synonym: "poly(3-hydroxyalkanoate)" RELATED [ChEBI:] synonym: "poly(3-hydroxycarboxylate)" RELATED [ChEBI:] is_a: CHEBI:60160 is_a: CHEBI:60029 relationship: has_part CHEBI:61162 [Term] id: CHEBI:61162 name: poly(3-hydroxycarboxylic acid) macromolecule def: "A polyester macromolecule composed of repeating 3-hydroxycarboxylic acid units." [] synonym: "poly(3-hydroxyalkanoic acid)" RELATED [ChEBI:] synonym: "poly(3-hydroxycarboxylic acid)" RELATED [ChEBI:] synonym: "poly(3-hydroxyalkanoate)" RELATED [ChEBI:] synonym: "poly(3-hydroxycarboxylate)" RELATED [ChEBI:] is_a: CHEBI:26178 is_a: CHEBI:37997 [Term] id: CHEBI:38088 name: sultone def: "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone." [] synonym: "sultones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35701 [Term] id: CHEBI:25750 name: oxime def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] synonym: "oximes" EXACT IUPAC_NAME [IUPAC:] synonym: "oximes" RELATED [ChEBI:] synonym: "oxime" EXACT [IUPAC:] synonym: "CHNOR2" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 is_a: CHEBI:51143 [Term] id: CHEBI:22307 name: aldoxime def: "Oximes of aldehydes RCH=NOH." [] synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "aldoximes" RELATED [ChEBI:] synonym: "aldoxime" EXACT [ChEBI:] synonym: "CH2NOR" RELATED FORMULA [ChEBI:] synonym: "[H]C([*])=NO" RELATED SMILES [ChEBI:] is_a: CHEBI:25750 [Term] id: CHEBI:24731 name: hydroxyphenylacetaldehyde oxime is_a: CHEBI:22307 [Term] id: CHEBI:15665 name: (4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:12013 alt_id: CHEBI:20418 alt_id: CHEBI:1873 def: "A hydroxyphenylacetaldehyde oxime that has formula C8H9NO2." [] synonym: "4-hydroxybenzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "para-hydroxyphenylacetaldoxime" RELATED [ChemIDplus:] synonym: "(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:] synonym: "4-Hydroxyphenylacetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cc1ccc(O)cc1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23745-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C05602 "KEGG COMPOUND" is_a: CHEBI:24731 [Term] id: CHEBI:15666 name: (E)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:18628 alt_id: CHEBI:278 alt_id: CHEBI:10953 def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." [] synonym: "(1E)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "(E)-4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04350 "KEGG COMPOUND" is_a: CHEBI:15665 [Term] id: CHEBI:15667 name: (Z)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:454 alt_id: CHEBI:18816 alt_id: CHEBI:11082 alt_id: CHEBI:11083 def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." [] synonym: "(1Z)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-TWGQIWQCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04353 "KEGG COMPOUND" is_a: CHEBI:15665 [Term] id: CHEBI:28305 name: 2-Oxoacid oxime alt_id: CHEBI:1246 alt_id: CHEBI:19735 is_a: CHEBI:22307 [Term] id: CHEBI:28465 name: acetaldehyde oxime alt_id: CHEBI:2384 alt_id: CHEBI:22157 def: "An aldoxime that has formula C2H5NO." [] synonym: "ethanal oxime" RELATED [IUPAC:] synonym: "ethylidenehydroxylamine" RELATED [ChemIDplus:] synonym: "acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaldoxime" RELATED [KEGG COMPOUND:] synonym: "Aldoxime" RELATED [KEGG COMPOUND:] synonym: "Acetaldehyde oxime" EXACT [KEGG COMPOUND:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1209252 "Beilstein Registry Number" xref: Gmelin:217292 "Gmelin Registry Number" xref: KEGG COMPOUND:C02658 "KEGG COMPOUND" xref: KEGG COMPOUND:107-29-9 "CAS Registry Number" xref: ChemIDplus:107-29-9 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:50718 name: (E)-acetaldehyde oxime def: "An acetaldehyde oxime that has formula C2H5NO." [] synonym: "(1E)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-ethanal oxime" RELATED [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209253 "Beilstein Registry Number" is_a: CHEBI:28465 [Term] id: CHEBI:50719 name: (Z)-acetaldehyde oxime def: "An acetaldehyde oxime that has formula C2H5NO." [] synonym: "(1Z)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-ethanal oxime" RELATED [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1900515 "Beilstein Registry Number" xref: Gmelin:1826869 "Gmelin Registry Number" is_a: CHEBI:28465 [Term] id: CHEBI:28311 name: indol-3-ylacetaldoxime alt_id: CHEBI:5903 alt_id: CHEBI:24799 def: "An aldoxime that has formula C10H10N2O." [] synonym: "indole-3-acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-3-acetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cc1c[nH]c2ccccc12)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1528281 "Beilstein Registry Number" xref: KEGG COMPOUND:C05836 "KEGG COMPOUND" xref: ChemIDplus:2776-06-9 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:17545 name: (E)-indol-3-ylacetaldoxime alt_id: CHEBI:20086 alt_id: CHEBI:1558 alt_id: CHEBI:11840 def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." [] synonym: "(1E)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-3-acetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "3-Indoleacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\N=C\\Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-WUXMJOGZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4989545 "Beilstein Registry Number" xref: KEGG COMPOUND:C02937 "KEGG COMPOUND" is_a: CHEBI:28311 [Term] id: CHEBI:48577 name: (Z)-indol-3-ylacetaldoxime def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." [] synonym: "(1Z)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O" RELATED FORMULA [ChEBI:] synonym: "O\\N=C/Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-SDQBBNPISA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7462913 "Beilstein Registry Number" is_a: CHEBI:28311 [Term] id: CHEBI:38542 name: 2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide def: "An aldoxime that has formula C5H10N2O2S." [] synonym: "Oximino oxamyl" RELATED [ChemIDplus:] synonym: "2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide" RELATED [ChemIDplus:] synonym: "Oxamyl oxime" RELATED [ChemIDplus:] synonym: "methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "C5H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "CSC(=NO)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDWGGCIROEJJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30558-43-1 "CAS Registry Number" xref: Beilstein:1929813 "Beilstein Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:47791 name: phenylacetaldoxime def: "An aldoxime that has formula C8H9NO." [] synonym: "Phenylacetaldoxime" EXACT [ChemIDplus:] synonym: "phenylethanal oxime" RELATED [IUPAC:] synonym: "benzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cc1ccccc1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7028-48-0 "CAS Registry Number" xref: ChemIDplus:2040645 "Beilstein Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:50723 name: (Z)-phenylacetaldoxime alt_id: CHEBI:22139 alt_id: CHEBI:47792 def: "A phenylacetaldoxime that has formula C8H9NO." [] synonym: "Z-phenylacetaldoxime" RELATED [UM-BBD:] synonym: "(1Z)-phenylethanal oxime" RELATED [IUPAC:] synonym: "(1Z)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "O\\N=C/Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-CLFYSBASSA-N" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0646 "UM-BBD compID" xref: Beilstein:2040646 "Beilstein Registry Number" is_a: CHEBI:47791 [Term] id: CHEBI:47793 name: (E)-phenylacetaldoxime def: "A phenylacetaldoxime that has formula C8H9NO." [] synonym: "(1E)-phenylethanal oxime" RELATED [IUPAC:] synonym: "(1E)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "O\\N=C\\Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2612538 "Beilstein Registry Number" is_a: CHEBI:47791 [Term] id: CHEBI:50700 name: 5-methylthiopentanaldoxime def: "An aldoxime that has formula C6H13NOS." [] synonym: "5-(methylsulfanyl)pentanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KNFFJJFEYQLINT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1925771 "Beilstein Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:50701 name: 6-methylthiohexanaldoxime def: "An aldoxime that has formula C7H15NOS." [] synonym: "6-(methylsulfanyl)hexanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKDZUZMZMLOGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 [Term] id: CHEBI:50702 name: 7-methylthioheptanaldoxime def: "An aldoxime that has formula C8H17NOS." [] synonym: "7-(methylsulfanyl)heptanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LLTRNSKZFVUNLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 [Term] id: CHEBI:50703 name: 8-methylthiooctanaldoxime def: "An aldoxime that has formula C9H19NOS." [] synonym: "8-(methylsulfanyl)octanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNUDVRSFJJTNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 [Term] id: CHEBI:50704 name: 9-methylthiononanaldoxime def: "An aldoxime that has formula C10H21NOS." [] synonym: "9-(methylsulfanyl)nonanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYJXBVIPWAMOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 [Term] id: CHEBI:50705 name: 4-methylthiobutanaldoxime def: "An aldoxime that has formula C5H11NOS." [] synonym: "4-(methylsulfanyl)butanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNYWTMVKWUGHCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 [Term] id: CHEBI:50706 name: 3-methylthiopropanaldoxime def: "An aldoxime that has formula C4H9NOS." [] synonym: "3-(methylsulfanyl)propanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HVONYXQHMDPJKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8477870 "Beilstein Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:50716 name: 2-methylthioethanaldoxime def: "An aldoxime that has formula C3H7NOS." [] synonym: "(methylsulfanyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "(methylsulfanyl)ethanal oxime" RELATED [IUPAC:] synonym: "C3H7NOS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CSC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AGVHWUQIIQHFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2233282 "Beilstein Registry Number" xref: ChemIDplus:10533-67-2 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:59012 name: butyraldoxime def: "An aldoxime derived from n-butanal." [] synonym: "butanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyraldehyde oxime" RELATED [ChemIDplus:] synonym: "n-Butyraldehyde oxime" RELATED [ChemIDplus:] synonym: "(E)-CH3(CH2)2CH=NOH" RELATED [NIST Chemistry WebBook:] synonym: "n-Butyraldoxime" RELATED [ChEBI:] synonym: "(1E)-Butanal oxime" RELATED [NIST Chemistry WebBook:] synonym: "Butanal oxime" RELATED [ChemIDplus:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KGGVGTQEGGOZRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:110-69-0 "CAS Registry Number" xref: ChEMBL:1209917 "ChEMBL COMPOUND" xref: Beilstein:1697899 "Beilstein Registry Number" xref: Gmelin:217494 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-69-0 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:27872 name: D-Glucose oxime alt_id: CHEBI:4172 alt_id: CHEBI:21007 is_a: CHEBI:25750 [Term] id: CHEBI:24983 name: ketoxime def: "Oximes of ketones R2C=NOH (where R =/= H)." [] synonym: "ketoximes" RELATED [ChEBI:] synonym: "ketoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "ketoxime" EXACT [IUPAC:] synonym: "CHNOR2" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25750 [Term] id: CHEBI:15349 name: acetone oxime alt_id: CHEBI:13710 alt_id: CHEBI:22183 alt_id: CHEBI:2400 def: "A ketoxime that has formula C3H7NO." [] synonym: "propan-2-one oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetone oxime" EXACT [KEGG COMPOUND:] synonym: "Acetoxime" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PXAJQJMDEXJWFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:127-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C01995 "KEGG COMPOUND" is_a: CHEBI:24983 [Term] id: CHEBI:15730 name: pyruvic oxime alt_id: CHEBI:8686 alt_id: CHEBI:26464 alt_id: CHEBI:14988 def: "An oxime obtained via formal condensation of pyruvic acid with hydroxylamine." [] synonym: "2-(hydroxyimino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oximinopropanoic acid" RELATED [ChemIDplus:] synonym: "pyruvatoxime" RELATED [ChemIDplus:] synonym: "Pyruvate oxime" RELATED [KEGG COMPOUND:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=MVGBKLTYYAYYGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2211-14-5 "CAS Registry Number" xref: Gmelin:217667 "Gmelin Registry Number" xref: Beilstein:1747144 "Beilstein Registry Number" xref: KEGG COMPOUND:C02193 "KEGG COMPOUND" is_a: CHEBI:24983 relationship: is_conjugate_acid_of CHEBI:57487 [Term] id: CHEBI:38469 name: 3-(methylsulfanyl)butan-2-one oxime def: "A ketoxime that has formula C5H11NOS." [] synonym: "3-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "C5H11NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)C(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDQAHRJGGIAFLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34681-09-9 "CAS Registry Number" xref: Beilstein:2203785 "Beilstein Registry Number" is_a: CHEBI:24983 [Term] id: CHEBI:25698 name: ether def: "A compound ROR (where R is not H)." [] synonym: "ether" EXACT IUPAC_NAME [IUPAC:] synonym: "ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "ethers" RELATED [ChEBI:] synonym: "OR2" RELATED FORMULA [ChEBI:] synonym: "[*]O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 [Term] id: CHEBI:28887 name: dimethyl ether alt_id: CHEBI:23799 alt_id: CHEBI:6844 def: "An ether that has formula C2H6O." [] synonym: "(CH3)2O" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl oxide" RELATED [ChemIDplus:] synonym: "oxybismethane" RELATED [ChemIDplus:] synonym: "methoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl ether" RELATED [ChemIDplus:] synonym: "CH3-O-CH3" RELATED [IUPAC:] synonym: "Methoxymethane" RELATED [KEGG COMPOUND:] synonym: "Dimethyl ether" EXACT [KEGG COMPOUND:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:115-10-6 "CAS Registry Number" xref: ChemIDplus:115-10-6 "CAS Registry Number" xref: ChEMBL:291623 "ChEMBL COMPOUND" xref: UM-BBD:c0147 "UM-BBD compID" xref: KEGG COMPOUND:C11144 "KEGG COMPOUND" xref: KEGG COMPOUND:115-10-6 "CAS Registry Number" is_a: CHEBI:25698 [Term] id: CHEBI:46973 name: oxybis(methylene) group synonym: "oxybis(methylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-O-CH2-" RELATED [IUPAC:] synonym: "C2H4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28887 is_a: CHEBI:24433 [Term] id: CHEBI:35702 name: diethyl ether alt_id: CHEBI:31565 alt_id: CHEBI:23991 def: "An ether that has formula C4H10O." [] synonym: "Diethylaether" RELATED [ChEBI:] synonym: "aether pro narcosi" RELATED [ChEBI:] synonym: "Aether" RELATED [ChEBI:] synonym: "Pronarcol" RELATED [NIST Chemistry WebBook:] synonym: "Anesthetic ether" RELATED [KEGG COMPOUND:] synonym: "Diethyl ether" EXACT [KEGG COMPOUND:] synonym: "Ether" RELATED [KEGG COMPOUND:] synonym: "diethyl oxide" RELATED [ChemIDplus:] synonym: "1,1'-oxybisethane" RELATED [ChemIDplus:] synonym: "ethoxyethane" RELATED [ChemIDplus:] synonym: "3-oxapentane" RELATED [ChemIDplus:] synonym: "ethyl ether" RELATED [ChemIDplus:] synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC:] synonym: "aether" RELATED [NIST Chemistry WebBook:] synonym: "ethyl oxide" RELATED [ChemIDplus:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:60-29-7 "CAS Registry Number" xref: Gmelin:25444 "Gmelin Registry Number" xref: Beilstein:1696894 "Beilstein Registry Number" xref: ChEMBL:117033 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13240 "KEGG COMPOUND" xref: KEGG COMPOUND:60-29-7 "CAS Registry Number" xref: NIST Chemistry WebBook:60-29-7 "CAS Registry Number" relationship: has_role CHEBI:38870 relationship: has_role CHEBI:48355 is_a: CHEBI:25698 [Term] id: CHEBI:24353 name: glycerol ether is_a: CHEBI:25698 [Term] id: CHEBI:52575 name: alkylglycerol def: "A glycerol compound having at least one alkyl substituent on oxygen." [] synonym: "alkylglycerols" RELATED [ChEBI:] synonym: "O-alkylglycerol" RELATED [ChEBI:] synonym: "O-alkylglycerols" RELATED [ChEBI:] is_a: CHEBI:24353 [Term] id: CHEBI:34117 name: batilol def: "An alkylglycerol that has formula C21H44O3." [] synonym: "batilol" RELATED INN [ChemIDplus:] synonym: "Batyl alcohol" RELATED [KEGG COMPOUND:] synonym: "3-(octadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "batilolum" RELATED INN [ChemIDplus:] synonym: "C18:0 Glyceryl 1-ethe" RELATED [ChemIDplus:] synonym: "Stearyl monoglyceride" RELATED [ChemIDplus:] synonym: "Glycerol octadecyl ether" RELATED [KEGG COMPOUND:] synonym: "Glycerine 1-monostearyl ether" RELATED [ChemIDplus:] synonym: "Monooctadecyl ether of glycerol" RELATED [ChemIDplus:] synonym: "1-O-Octadecylglycerol" RELATED [KEGG COMPOUND:] synonym: "C21H44O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGBUMNBNEWYMNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1006400 "ChEMBL COMPOUND" xref: KEGG COMPOUND:544-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C13858 "KEGG COMPOUND" xref: ChemIDplus:544-62-7 "CAS Registry Number" xref: Beilstein:1725677 "Beilstein Registry Number" is_a: CHEBI:52575 [Term] id: CHEBI:27642 name: methyl tert-butyl ether alt_id: CHEBI:59027 alt_id: CHEBI:6860 alt_id: CHEBI:25261 def: "An ether compound having methyl and tert-butyl as the two alkyl components." [] synonym: "MTBE" RELATED [ChEBI:] synonym: "t-Butyl methyl ether" RELATED [ChemIDplus:] synonym: "Methyl t-butyl ether" RELATED [ChemIDplus:] synonym: "2-Methoxy-2-methylpropane" RELATED [ChemIDplus:] synonym: "tert-C4H9OCH3" RELATED [NIST Chemistry WebBook:] synonym: "tert-butyl methyl ether" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 1,1-dimethylethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Methyl tertiary-butyl ether" RELATED [ChemIDplus:] synonym: "2-Methyl-2-methoxypropane" RELATED [ChemIDplus:] synonym: "Methyl tert-butyl ether" EXACT [KEGG COMPOUND:] synonym: "tert-Butyl methyl ether" RELATED [KEGG COMPOUND:] synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZLVMXJERCGZMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21330701 "PubMed citation" xref: Beilstein:1730942 "Beilstein Registry Number" xref: CiteXplore:21644118 "PubMed citation" xref: ChemIDplus:1634-04-4 "CAS Registry Number" xref: CiteXplore:21782339 "PubMed citation" xref: CiteXplore:21227585 "PubMed citation" xref: CiteXplore:21482276 "PubMed citation" xref: CiteXplore:21131048 "PubMed citation" xref: Reaxys:1730942 "Reaxys Registry Number" xref: ChEMBL:976683 "ChEMBL COMPOUND" xref: Wikipedia:MTBE "Wikipedia" xref: Gmelin:773738 "Gmelin Registry Number" xref: CiteXplore:21130999 "PubMed citation" xref: CiteXplore:21044818 "PubMed citation" xref: CiteXplore:19201538 "PubMed citation" xref: CiteXplore:21112690 "PubMed citation" xref: CiteXplore:21072404 "PubMed citation" xref: CiteXplore:21315889 "PubMed citation" xref: CiteXplore:21780613 "PubMed citation" xref: CiteXplore:21684239 "PubMed citation" xref: CiteXplore:9472332 "PubMed citation" xref: KEGG COMPOUND:C11344 "KEGG COMPOUND" relationship: has_role CHEBI:48355 relationship: has_role CHEBI:62803 is_a: CHEBI:25698 [Term] id: CHEBI:35618 name: aromatic ether is_a: CHEBI:25698 [Term] id: CHEBI:35616 name: trans-anethole def: "An aromatic ether that has formula C10H12O." [] synonym: "(E)-1-(4-Methoxyphenyl)propene" RELATED [ChemIDplus:] synonym: "(E)-1-Methoxy-4-(1-propenyl)benzene" RELATED [ChemIDplus:] synonym: "trans-p-Methoxy-beta-methylstyrene" RELATED [ChemIDplus:] synonym: "trans-4-(1-Propenyl)anisole" RELATED [ChemIDplus:] synonym: "(E)-Anethole" RELATED [ChemIDplus:] synonym: "1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-p-Propenylanisole" RELATED [ChemIDplus:] synonym: "Anethole" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(cc1)\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RUVINXPYWBROJD-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4180-23-8 "CAS Registry Number" xref: Beilstein:636190 "Beilstein Registry Number" xref: ChEMBL:545000 "ChEMBL COMPOUND" relationship: has_role CHEBI:35617 is_a: CHEBI:35618 [Term] id: CHEBI:39272 name: diphenoxybenzene synonym: "diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-[phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35618 [Term] id: CHEBI:39274 name: 1,2-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "1,1'-[1,2-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIPTYOFKSOWKTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2123610 "Beilstein Registry Number" xref: Gmelin:918223 "Gmelin Registry Number" is_a: CHEBI:39272 [Term] id: CHEBI:51683 name: methoxybenzene def: "Compounds containing a benzene skeleton substituted with one or more methoxy groups." [] synonym: "methoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:35618 [Term] id: CHEBI:51681 name: dimethoxybenzene def: "Compounds containing a benzene skeleton substituted with two methoxy groups." [] synonym: "dimethoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:51683 [Term] id: CHEBI:31036 name: 4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene def: "A dimethoxybenzene that has formula C13H16O3." [] synonym: "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene" RELATED [KEGG COMPOUND:] synonym: "1,2-dimethoxy-4-[2-(prop-2-en-1-yloxy)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(\\C=C\\OCC=C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=LLOQMOYWWWKULV-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12263 "KEGG COMPOUND" is_a: CHEBI:51681 [Term] id: CHEBI:59114 name: veratrole def: "ortho-Dimethoxylated benzene." [] synonym: "2-Methoxyanisole" RELATED [ChemIDplus:] synonym: "Catechol dimethyl ether" RELATED [ChemIDplus:] synonym: "o-Dimethoxybenzene" RELATED [ChEBI:] synonym: "2-Dimethoxybenzol" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl catechol" RELATED [ChemIDplus:] synonym: "Pyrocatechol dimethyl ether" RELATED [ChemIDplus:] synonym: "Methyl guaiacol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABDKAPXRBAPSQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91-16-7 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" xref: ChEMBL:1167378 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:91-16-7 "CAS Registry Number" is_a: CHEBI:51681 [Term] id: CHEBI:59113 name: 3-heptadecylveratrole def: "Veratrole substituted at position 3 with a heptadecyl group." [] synonym: "HDV" RELATED [ChEBI:] synonym: "3-n-heptadecylveratrole" RELATED [ChEBI:] synonym: "1-heptadecyl-2,3-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(26-2)25(23)27-3/h19,21-22H,4-18,20H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIPZQOCJIZIPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3391554 "Beilstein Registry Number" is_a: CHEBI:51681 relationship: has_functional_parent CHEBI:59114 [Term] id: CHEBI:31038 name: 1,3,5-trimethoxybenzene def: "Benzene in which the hydrogens at positions 1, 3, and 5 are substituted by methoxy groups." [] synonym: "sym-trimethoxybenzene" RELATED [ChemIDplus:] synonym: "phloroglucinol trimethyl ether" RELATED [ChemIDplus:] synonym: "1,3,5-trimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKUDPHPHKOZXCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:621-23-8 "CAS Registry Number" xref: KEGG DRUG:D01792 "KEGG DRUG" xref: Beilstein:1307993 "Beilstein Registry Number" xref: ChemIDplus:621-23-8 "CAS Registry Number" xref: ChEMBL:1129376 "ChEMBL COMPOUND" xref: KEGG DRUG:621-23-8 "CAS Registry Number" is_a: CHEBI:51683 [Term] id: CHEBI:61022 name: naproxol def: "An aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl." [] synonym: "(2S)-2-(6-methoxy-2-naphthyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(S)-6-methoxy-beta-methyl-2-naphthaleneethanol" RELATED [ChemIDplus:] synonym: "(-)-6-methoxy-beta-methyl-2-naphthaleneethanol" RELATED [ChemIDplus:] synonym: "(-)-2-(6-methoxy-2-naphthyl)-1-propanol" RELATED [ChemIDplus:] synonym: "naproxol" RELATED INN [KEGG DRUG:] synonym: "(S)-(-)-2-(6-methoxy-2-naphthyl)-1-propanol" RELATED [ChemIDplus:] synonym: "C14H16O2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTRANDSQVZFZDG-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26159-36-4 "CAS Registry Number" xref: KEGG DRUG:D05121 "KEGG DRUG" xref: Reaxys:7702132 "Reaxys Registry Number" is_a: CHEBI:35618 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35493 [Term] id: CHEBI:35751 name: fatty ether is_a: CHEBI:25698 [Term] id: CHEBI:36816 name: oxime O-ether def: "O-organyl oximes R2C=NOR' (R' =/= H)." [] synonym: "oxime O-ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "O-substituted oximes" RELATED [ChEBI:] synonym: "oxime O-ethers" RELATED [ChEBI:] synonym: "oxime O-ether" EXACT [IUPAC:] synonym: "CNOR3" RELATED FORMULA [ChEBI:] synonym: "[*]O\\N=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:52478 name: phenyl acetimidate def: "An oxime O-ether that has formula C8H9NO." [] synonym: "acetimidic acid phenyl ether" RELATED [ChEBI:] synonym: "phenyl ethanimidoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(=N)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQAOAEZHNFTLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3234652 "Beilstein Registry Number" is_a: CHEBI:36816 [Term] id: CHEBI:39258 name: diphenyl ether def: "An ether that has formula C12H10O." [] synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyloxid" RELATED [ChEBI:] synonym: "oxybisbenzene" RELATED [ChemIDplus:] synonym: "Diphenylether" RELATED [ChEBI:] synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-oxybis(benzene)" RELATED [ChemIDplus:] synonym: "diphenyl oxide" RELATED [ChemIDplus:] synonym: "phenyl ether" RELATED [ChemIDplus:] synonym: "1,1'-oxybisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "diphenyl ether" EXACT [NIST Chemistry WebBook:] synonym: "Diphenylaether" RELATED [ChEBI:] synonym: "C12H10O" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=USIUVYZYUHIAEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:155992 "ChEMBL COMPOUND" xref: ChemIDplus:101-84-8 "CAS Registry Number" xref: Gmelin:165477 "Gmelin Registry Number" xref: NIST Chemistry WebBook:101-84-8 "CAS Registry Number" xref: ChemIDplus:1364620 "Beilstein Registry Number" is_a: CHEBI:25698 [Term] id: CHEBI:46774 name: polyether is_a: CHEBI:25698 [Term] id: CHEBI:39576 name: 3,6,9,12,15,18-hexaoxaicosane def: "A polyether that has formula C14H30O6." [] synonym: "3,6,9,12,15,18-hexaoxaeicosane" RELATED [ChemIDplus:] synonym: "3,6,9,12,15,18-HEXAOXAICOSANE" EXACT [PDBeChem:] synonym: "3,6,9,12,15,18-hexaoxaicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H30O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXFAFGFZFQHRLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1910162 "Beilstein Registry Number" xref: PDBeChem:16P "PDBeChem" xref: ChemIDplus:23601-39-0 "CAS Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:44751 name: 3,6,9,12,15-pentaoxaheptadecane def: "A polyether that has formula C12H26O5." [] synonym: "3,6,9,12,15-PENTAOXAHEPTADECANE" EXACT [PDBeChem:] synonym: "3,6,9,12,15-pentaoxaheptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-(2-ethoxyethoxy)ethyl) ether" RELATED [ChemIDplus:] synonym: "C12H26O5" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYDWALOBQJFOMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1049989 "Gmelin Registry Number" xref: ChemIDplus:1767873 "Beilstein Registry Number" xref: ChemIDplus:4353-28-0 "CAS Registry Number" xref: PDBeChem:P3G "PDBeChem" is_a: CHEBI:46774 [Term] id: CHEBI:44842 name: triglyme def: "A polyether that has formula C8H18O4." [] synonym: "2,5,8,11-tetraoxadodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyme 4" RELATED [ChemIDplus:] synonym: "1,2-bis(2-methoxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "dimethyl ether of triethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" RELATED [IUPAC:] synonym: "Triglyme" EXACT [ChemIDplus:] synonym: "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" RELATED [PDBeChem:] synonym: "C8H18O4" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFNKIDBQEZZDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PG5 "PDBeChem" xref: NIST Chemistry WebBook:112-49-2 "CAS Registry Number" xref: ChemIDplus:112-49-2 "CAS Registry Number" xref: ChEMBL:797605 "ChEMBL COMPOUND" xref: ChemIDplus:1700630 "Beilstein Registry Number" xref: Gmelin:675792 "Gmelin Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:44934 name: pentaglyme def: "A polyether that has formula C12H26O6." [] synonym: "2,5,8,11,14,17-hexaoxaoctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaethyleneglycol dimethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" RELATED [PDBeChem:] synonym: "C12H26O6" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMDPGPKXQDIQQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1908876 "Beilstein Registry Number" xref: PDBeChem:PG6 "PDBeChem" xref: ChemIDplus:1191-87-3 "CAS Registry Number" xref: Gmelin:336126 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1191-87-3 "CAS Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:46784 name: diglyme def: "A polyether that has formula C6H14O3." [] synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Diglyme" EXACT [ChemIDplus:] synonym: "diethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "bis(2-methoxyethyl) ether" RELATED [ChemIDplus:] synonym: "di(2-methoxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-oxybis(1-methoxyethane)" RELATED [ChEBI:] synonym: "2,2'-oxybis[1-(methyloxy)ethane]" RELATED [ChEBI:] synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" RELATED [IUPAC:] synonym: "2,5,8-trioxanonane" RELATED [NIST Chemistry WebBook:] synonym: "C6H14O3" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:111-96-6 "CAS Registry Number" xref: ChemIDplus:1736101 "Beilstein Registry Number" xref: Gmelin:26843 "Gmelin Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:46785 name: tetraglyme def: "A polyether that has formula C10H22O5." [] synonym: "Tetraglyme" EXACT [ChemIDplus:] synonym: "bis[2-(2-methoxyethoxy)ethyl] ether" RELATED [NIST Chemistry WebBook:] synonym: "dimethoxytetraethylene glycol" RELATED [ChemIDplus:] synonym: "tetraethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "2,5,8,11,14-pentaoxapentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O[CH2CH2O]4CH3" RELATED [NIST Chemistry WebBook:] synonym: "Glyme 5" RELATED [ChemIDplus:] synonym: "C10H22O5" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUHZGEOKBKGPSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143-24-8 "CAS Registry Number" xref: NIST Chemistry WebBook:143-24-8 "CAS Registry Number" xref: ChemIDplus:1760005 "Beilstein Registry Number" xref: Gmelin:103293 "Gmelin Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:43542 name: O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol) def: "A polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups." [] synonym: "(6S,9R,12R,15R,18S,21S,24R,27R,31S)-6,9,12,15,18,21,24,27-octamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H63NO10" RELATED FORMULA [ChEBI:] synonym: "COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICCXIDTYQFYPNV-UCPYNOCCSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1NGX "PDB" xref: CiteXplore:12552112 "PubMed citation" is_a: CHEBI:46774 relationship: has_role CHEBI:53000 [Term] id: CHEBI:46786 name: diether def: "Organic compounds having two ether functional groups." [] synonym: "diether" EXACT [ChEBI:] synonym: "diethers" RELATED [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:42263 name: 1,2-dimethoxyethane def: "A diether that has formula C4H10O2." [] synonym: "dme" RELATED [IUPAC:] synonym: "Dimethyl Cellosolve" RELATED [ChemIDplus:] synonym: "1,2-Dimethoxyethan" RELATED [ChEBI:] synonym: "1,2-dimethoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3OCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "1,2-DIMETHOXYETHANE" EXACT [PDBeChem:] synonym: "monoglyme" RELATED [NIST Chemistry WebBook:] synonym: "DME" RELATED [NIST Chemistry WebBook:] synonym: "Ethylenglycoldimethylether" RELATED [ChEBI:] synonym: "ethylene glycol dimethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dioxahexane" RELATED [ChemIDplus:] synonym: "Egdme" RELATED [ChemIDplus:] synonym: "Ethylenglykoldimethylether" RELATED [ChEBI:] synonym: "alpha,beta-dimethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "glyme" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "COCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DXE "PDBeChem" xref: Gmelin:1801 "Gmelin Registry Number" xref: ChemIDplus:110-71-4 "CAS Registry Number" xref: NIST Chemistry WebBook:110-71-4 "CAS Registry Number" xref: ChemIDplus:1209237 "Beilstein Registry Number" is_a: CHEBI:46786 relationship: has_role CHEBI:48355 [Term] id: CHEBI:59769 name: acetal def: "A compound having the structure RR'C(OR'')(OR''') (R'', R''' =/= H) and thus diethers of geminal diols. Originally, the term was confined by IUPAC to derivatives of aldehydes (R = H), but it now applies equally to derivatives of ketones (neither R nor R' = H ). Mixed acetals have R'' and R''' groups which differ." [] synonym: "acetals" RELATED [ChEBI:] is_a: CHEBI:46786 [Term] id: CHEBI:59770 name: cyclic acetal def: "An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring." [] synonym: "cyclic acetals" RELATED [ChEBI:] is_a: CHEBI:59769 [Term] id: CHEBI:59777 name: ketal def: "An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals." [] synonym: "ketals" RELATED [ChEBI:] is_a: CHEBI:59769 [Term] id: CHEBI:59779 name: cyclic ketal def: "A ketal in the molecule of which the ketal carbon and one or both oxygen atoms thereon are members of a ring." [] synonym: "cyclic ketals" RELATED [ChEBI:] is_a: CHEBI:59777 [Term] id: CHEBI:47985 name: enol ether def: "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage." [] synonym: "enol ether" EXACT [ChEBI:] synonym: "enol ethers" RELATED [ChEBI:] synonym: "C2OR4" RELATED FORMULA [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:47986 name: silyl enol ether def: "Enol ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "silyl enol ether" EXACT [ChEBI:] synonym: "silyl enol ethers" RELATED [ChEBI:] synonym: "C2OSiR6" RELATED FORMULA [ChEBI:] synonym: "[*][Si]([*])([*])O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:47985 [Term] id: CHEBI:47988 name: silyl ether def: "Ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "silyl ether" EXACT [ChEBI:] synonym: "silyl ethers" RELATED [ChEBI:] synonym: "OSiR4" RELATED FORMULA [ChEBI:] synonym: "[*][Si]([*])([*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:52479 name: imidate def: "A compound with the general formula R'-N=C(OR)R'' where R is organyl and R' and R'' can be organyl or H." [] synonym: "imidates" RELATED [ChEBI:] synonym: "imino ether" RELATED [ChEBI:] synonym: "CNOR3" RELATED FORMULA [ChEBI:] synonym: "[*]O\\C([*])=N\\[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:52480 name: sulfonylimidate def: "A compound of the general formula R'-N=C(OR)SO2R''." [] synonym: "sulfonylimidates" RELATED [ChEBI:] synonym: "CNO3SR3" RELATED FORMULA [ChEBI:] synonym: "[*]O\\C(S([*])(=O)=O)=N/[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:52479 [Term] id: CHEBI:52481 name: phenyl methylsulfonylmethanimidate def: "A sulfonylimidate that has formula C8H9NO3S." [] synonym: "1-(methylsulfonyl)-1-phenoxymethanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)C(=N)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3S/c1-13(10,11)8(9)12-7-5-3-2-4-6-7/h2-6,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZRZVZUZXLYKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52480 [Term] id: CHEBI:53192 name: N-sulfonylimidate def: "A compound of the general formula RSO2-N=C(OR1)R2 where R, R1 and R2 can be H or organyl." [] synonym: "N-sulfonylimidates" RELATED [ChEBI:] synonym: "CNO3SR3" RELATED FORMULA [ChEBI:] synonym: "[*]S(=O)(=O)\\N=C(\\[*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:52479 [Term] id: CHEBI:53193 name: phenyl N-(methylsulfonyl)imidoformate def: "An N-sulfonylimidate compound having S-methyl and O-phenyl substituents." [] synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(Oc1ccccc1)=N/S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3S/c1-13(10,11)9-7-12-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=BNTUIBWFGLKYBD-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53192 [Term] id: CHEBI:53223 name: poly(ether) macromolecule def: "A macromolecule composed of units connected by ether (-O-) linkages." [] synonym: "polyether" RELATED [ChEBI:] synonym: "poly(ether)s" RELATED [SUBMITTER:] synonym: "poly(ether)" RELATED [ChEBI:] synonym: "polyethers" RELATED [ChEBI:] is_a: CHEBI:33839 is_a: CHEBI:25698 [Term] id: CHEBI:53252 name: poly(vinyl methyl ether) macromolecule def: "A macromolecule composed of repeating methoxyethyl groups." [] synonym: "Methyl vinyl ether polymer" RELATED [ChemIDplus:] synonym: "Poly(vinyl methyl ether)" RELATED [ChemIDplus:] synonym: "polyvinylmethylether" RELATED [SUBMITTER:] synonym: "poly(vinylmethylether)" RELATED [SUBMITTER:] synonym: "poly(vinyl methyl ether)" RELATED [ChEBI:] synonym: "Methyl vinyl ether homopolymer" RELATED [ChemIDplus:] synonym: "PVME" RELATED [SUBMITTER:] synonym: "Poly(methyl vinyl ether)" RELATED [ChemIDplus:] synonym: "poly(1-methoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinyl methyl ether polymer" RELATED [ChemIDplus:] synonym: "Polyvinyl methyl ether" RELATED [ChemIDplus:] synonym: "(C3H6O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8676485 "Beilstein Registry Number" xref: ChemIDplus:9003-09-2 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-09-2 "CAS Registry Number" xref: Beilstein:9546986 "Beilstein Registry Number" is_a: CHEBI:53242 is_a: CHEBI:53223 [Term] id: CHEBI:61608 name: poly(vinyl methyl ether) polymer def: "A poly(ether) polymer, composed of poly(vinyl methyl ether) macromolecules." [] synonym: "Polyvinyl methyl ether" RELATED [ChEBI:] synonym: "Vinyl methyl ether polymer" RELATED [ChEBI:] synonym: "Methyl vinyl ether homopolymer" RELATED [ChEBI:] synonym: "poly(vinyl methyl ether)" RELATED [ChEBI:] synonym: "PVME" RELATED [ChEBI:] synonym: "polyvinylmethylether" RELATED [ChEBI:] synonym: "poly(vinylmethylether)" RELATED [ChEBI:] synonym: "Poly(vinyl methyl ether)" RELATED [ChEBI:] synonym: "Poly(methyl vinyl ether)" RELATED [ChEBI:] synonym: "Methyl vinyl ether polymer" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53252 is_a: CHEBI:61614 [Term] id: CHEBI:53370 name: poly[4-(4-benzoylphenoxy)phenol] macromolecule def: "A macromolecule composed of 4-(4-benzoylphenoxy)phenol units." [] synonym: "poly[4-(4-benzoylphenoxy)phenol]" RELATED [ChEBI:] synonym: "poly(ether ether ketone)" RELATED [SUBMITTER:] synonym: "PEEK" RELATED [SUBMITTER:] synonym: "poly ether ether ketone" RELATED [SUBMITTER:] synonym: "poly(oxy-1,4-phenylenemethylene-1,4-phenylenecarbonyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyether ether ketone" RELATED [SUBMITTER:] synonym: "(C21H18O3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53223 [Term] id: CHEBI:61619 name: poly[4-(4-benzoylphenoxy)phenol] polymer def: "A poly(ether) polymer, composed of poly[4-(4-benzoylphenoxy)phenol] macromolecules." [] synonym: "poly[4-(4-benzoylphenoxy)phenol]" RELATED [ChEBI:] synonym: "poly(ether ether ketone)" RELATED [ChEBI:] synonym: "PEEK" RELATED [ChEBI:] synonym: "polyether ether ketone" RELATED [ChEBI:] synonym: "poly ether ether ketone" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53370 [Term] id: CHEBI:53372 name: poly(galactose) macromolecule def: "A macromolecule composed of repeating 1,6-linked hexane-1,2,3,4,5,6-hexol units." [] synonym: "polygalactose" RELATED [SUBMITTER:] synonym: "poly(galactose)" RELATED [ChEBI:] synonym: "(C6H12O6)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10333888 "Beilstein Registry Number" xref: Beilstein:10333889 "Beilstein Registry Number" is_a: CHEBI:53223 is_a: CHEBI:37997 [Term] id: CHEBI:60551 name: poly(galactose) polymer def: "A polyether homopolymer, composed of poly(galactose) macromolecules." [] synonym: "polygalactose" RELATED [ChEBI:] synonym: "poly(galactose)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60550 relationship: has_part CHEBI:53372 [Term] id: CHEBI:53380 name: polyglycidol macromolecule def: "A macromolecule composed of repeating propane-1,2-diol units." [] synonym: "PGLD" RELATED [SUBMITTER:] synonym: "polyglycidol" RELATED [ChEBI:] synonym: "poly{[1-(hydroxymethyl)ethylene]oxy}" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxiranemethanol homopolymer" RELATED [ChemIDplus:] synonym: "poly(glycidol)" RELATED [SUBMITTER:] synonym: "Polyglycidol" RELATED [ChemIDplus:] synonym: "(C3H6O2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25722-70-7 "CAS Registry Number" is_a: CHEBI:53223 [Term] id: CHEBI:61617 name: polyglycidol polymer def: "A poly(ether) polymer, composed of polyglycidol macromolecules." [] synonym: "polyglycidol" RELATED [ChEBI:] synonym: "PGLD" RELATED [ChEBI:] synonym: "Oxiranemethanol homopolymer" RELATED [ChEBI:] synonym: "poly(glycidol)" RELATED [ChEBI:] synonym: "Polyglycidol" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53380 [Term] id: CHEBI:53543 name: poly(p-dioxane) macromolecule def: "A macromolecule composed of repeating 2-ethoxyethanol units." [] synonym: "poly(p-dioxane)" RELATED [ChEBI:] synonym: "poly(1,4-dioxane)" RELATED [ChEBI:] synonym: "poly(oxyethyleneoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "PPD" RELATED [SUBMITTER:] synonym: "(C4H8O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53223 [Term] id: CHEBI:61605 name: poly(p-dioxane) polymer def: "A poly(ether) polymer, composed of poly(p-dioxane) macromolecules." [] synonym: "poly(1,4-dioxane)" RELATED [ChEBI:] synonym: "poly(p-dioxane)" RELATED [ChEBI:] synonym: "PPD" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53543 [Term] id: CHEBI:53544 name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] macromolecule def: "A macromolecule composed of repeating 5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid units." [] synonym: "poly[oxy(2-sulfo-1,4-phenylene)oxy-1,4-phenylenecarbonyl-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]" RELATED [ChEBI:] synonym: "sulfonated poly(ether-ether-ketone)s" RELATED [SUBMITTER:] synonym: "SPEEK" RELATED [SUBMITTER:] synonym: "(C19H12O6S)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53223 [Term] id: CHEBI:61604 name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] polymer def: "A poly(ether) polymer, composed of poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] macromolecules." [] synonym: "poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]" RELATED [ChEBI:] synonym: "SPEEK" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53544 [Term] id: CHEBI:53536 name: poly(alkylene oxide) macromolecule def: "A macromolecule composed of repeating oxyalkylene units." [] synonym: "poly(alkylene oxide)" RELATED [ChEBI:] synonym: "polyalkylene oxide" RELATED [SUBMITTER:] synonym: "polyalkylene oxides" RELATED [SUBMITTER:] synonym: "poly(alkylene oxide)s" RELATED [SUBMITTER:] is_a: CHEBI:53223 [Term] id: CHEBI:53450 name: poly(butylene oxide) macromolecule def: "A macromolecule composed of repeating oxybutylene units." [] synonym: "PBO" RELATED [SUBMITTER:] synonym: "Poly(tetramethylene oxide)" RELATED [ChemIDplus:] synonym: "Poly(tetramethylene glycol)" RELATED [ChemIDplus:] synonym: "Polytetramethylene glycol" RELATED [ChemIDplus:] synonym: "poly(butylene oxide)" RELATED [ChEBI:] synonym: "Poly(oxy-1,4-butylene) glycol" RELATED [ChemIDplus:] synonym: "Poly(oxybutylene) glycol" RELATED [ChemIDplus:] synonym: "Poly(tetramethylene ether)" RELATED [ChemIDplus:] synonym: "polytetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(butane-1,4-diyloxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(oxytetramethylene)" RELATED [ChemIDplus:] synonym: "Polybutylene glycol" RELATED [ChemIDplus:] synonym: "(C4H8O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10786111 "Beilstein Registry Number" xref: ChemIDplus:25190-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:25190-06-1 "CAS Registry Number" xref: Beilstein:9321184 "Beilstein Registry Number" is_a: CHEBI:53536 [Term] id: CHEBI:61603 name: poly(butylene oxide) polymer def: "A poly(alkylene oxide) polymer, composed of poly(butylene oxide) macromolecules." [] synonym: "Poly(tetramethylene glycol)" RELATED [ChEBI:] synonym: "Polybutylene glycol" RELATED [ChEBI:] synonym: "Poly(oxybutylene) glycol" RELATED [ChEBI:] synonym: "PBO" RELATED [ChEBI:] synonym: "poly(butylene oxide)" RELATED [ChEBI:] synonym: "Poly(tetramethylene ether)" RELATED [ChEBI:] synonym: "Polytetramethylene glycol" RELATED [ChEBI:] synonym: "Poly(tetramethylene oxide)" RELATED [ChEBI:] synonym: "Poly(oxy-1,4-butylene) glycol" RELATED [ChEBI:] synonym: "Poly(oxytetramethylene)" RELATED [ChEBI:] synonym: "polytetrahydrofuran" RELATED [ChEBI:] is_a: CHEBI:61503 relationship: has_part CHEBI:53450 [Term] id: CHEBI:53421 name: poly(oxymethylene) macromolecule def: "A poly(alkylene oxide) macromolecule, composed of repeating methyleneoxy units." [] synonym: "polyoxymethylene" RELATED [SUBMITTER:] synonym: "poly(oxymethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Formaldehyde polymer" RELATED [ChemIDplus:] synonym: "poly(oxymethylene)s" RELATED [SUBMITTER:] synonym: "Poly-s-trioxane" RELATED [ChemIDplus:] synonym: "Polyformaldehyde" RELATED [ChemIDplus:] synonym: "Polytrioxane" RELATED [ChemIDplus:] synonym: "poly(oxymethylene)" RELATED [ChEBI:] synonym: "polyoxymethylenes" RELATED [SUBMITTER:] synonym: "(CH2O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:1209228 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9002-81-7 "CAS Registry Number" xref: ChemIDplus:9002-81-7 "CAS Registry Number" is_a: CHEBI:53536 [Term] id: CHEBI:31962 name: paraformaldehyde macromolecule def: "A macromolecule composed of repeating methyleneoxy units arising from polymerisation of formaldehyde." [] synonym: "polyformaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Paraform" RELATED [ChemIDplus:] synonym: "Polyoxymethylene" RELATED [ChemIDplus:] synonym: "Polyoxymethylene glycol" RELATED [ChemIDplus:] synonym: "Paraformic aldehyde" RELATED [ChemIDplus:] synonym: "Polyformaldehyde" RELATED [ChemIDplus:] synonym: "Paraformaldehyde" RELATED [KEGG COMPOUND:] synonym: "(CH2O)n" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:30525-89-4 "CAS Registry Number" xref: KEGG DRUG:30525-89-4 "CAS Registry Number" xref: KEGG DRUG:D01494 "KEGG DRUG" xref: ChemIDplus:30525-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C12942 "KEGG COMPOUND" xref: Beilstein:102769 "Beilstein Registry Number" is_a: CHEBI:53421 relationship: has_role CHEBI:50913 relationship: has_role CHEBI:33286 relationship: has_role CHEBI:24127 [Term] id: CHEBI:61538 name: paraformaldehyde polymer def: "A poly(oxymethylene) polymer, composed of paraformaldehyde macromolecules." [] synonym: "Paraformic aldehyde" RELATED [ChEBI:] synonym: "Paraform" RELATED [ChEBI:] synonym: "Polyoxymethylene" RELATED [ChEBI:] synonym: "Paraformaldehyde" RELATED [ChEBI:] synonym: "Polyoxymethylene glycol" RELATED [ChEBI:] synonym: "Polyformaldehyde" RELATED [ChEBI:] is_a: CHEBI:61536 relationship: has_part CHEBI:31962 [Term] id: CHEBI:61536 name: poly(oxymethylene) polymer def: "A poly(alkylene oxide) polymer, composed of poly(oxymethylene) macrmolecules." [] synonym: "poly(oxymethylene)s" RELATED [ChEBI:] synonym: "Formaldehyde polymer" RELATED [ChEBI:] synonym: "polyoxymethylene" RELATED [ChEBI:] synonym: "Poly-s-trioxane" RELATED [ChEBI:] synonym: "Polytrioxane" RELATED [ChEBI:] synonym: "polyoxymethylenes" RELATED [ChEBI:] synonym: "poly(oxymethylene)" RELATED [ChEBI:] synonym: "Polyformaldehyde" RELATED [ChEBI:] is_a: CHEBI:61503 relationship: has_part CHEBI:53421 [Term] id: CHEBI:53630 name: poly(phenylene oxide) macromolecule def: "A macromolecule composed of repeating substituted or un-substituted phenyleneoxy units." [] synonym: "poly(phenylene glycol)" RELATED [SUBMITTER:] synonym: "poly(phenylene oxide)" RELATED [ChEBI:] synonym: "poly(phenylene glycol)s" RELATED [SUBMITTER:] synonym: "poly(oxy phenylene)s" RELATED [SUBMITTER:] synonym: "poly(phenylene oxide)s" RELATED [SUBMITTER:] synonym: "poly(oxy phenylene)" RELATED [SUBMITTER:] synonym: "poly(oxyphenylene)s" RELATED [SUBMITTER:] synonym: "poly(oxyphenylene)" RELATED [SUBMITTER:] is_a: CHEBI:53536 [Term] id: CHEBI:53631 name: poly(1,4-phenylene oxide) macromolecule def: "A macromolecule composed of repeating 1,4-oxyphenylene units." [] synonym: "poly(1,4-phenyleneoxide)" RELATED [SUBMITTER:] synonym: "poly(oxy-1,4-phenylene)" RELATED [SUBMITTER:] synonym: "Poly(oxyphenylene)" RELATED [ChemIDplus:] synonym: "poly(phenylene oxide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1,4-phenylene oxide)" RELATED [ChEBI:] synonym: "poly(oxy-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[oxy(1,4-phenylene)]" RELATED [SUBMITTER:] synonym: "Polyphenylene oxide" RELATED [ChemIDplus:] synonym: "poly(1,4-phenylene oxide)" RELATED [SUBMITTER:] synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8611124 "Beilstein Registry Number" xref: ChemIDplus:9041-80-9 "CAS Registry Number" is_a: CHEBI:53630 [Term] id: CHEBI:61535 name: poly(1,4-phenylene oxide) polymer def: "A poly(phenylene oxide) polymer, composed of poly(1,4-phenylene oxide) macromolecules." [] synonym: "poly(oxy-1,4-phenylene)" RELATED [ChEBI:] synonym: "Polyphenylene oxide" RELATED [ChEBI:] synonym: "poly(1,4-phenylene oxide)" RELATED [ChEBI:] synonym: "Poly(oxyphenylene)" RELATED [ChEBI:] synonym: "poly(1,4-phenyleneoxide)" RELATED [ChEBI:] synonym: "poly[oxy(1,4-phenylene)]" RELATED [ChEBI:] is_a: CHEBI:61504 relationship: has_part CHEBI:53631 [Term] id: CHEBI:53632 name: poly(2,6-dimethyl-1,4-phenylene oxide) macromolecule def: "A macromolecule composed of repeating 2,6-dimethyl-1,4-phenyleneoxy units." [] synonym: "poly[oxy(2,6-dimethyl-1,4-phenylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2,6-dimethyl-1,4-phenylene oxide)" RELATED [ChEBI:] synonym: "(C8H8O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8972815 "Beilstein Registry Number" is_a: CHEBI:53630 [Term] id: CHEBI:61532 name: poly(2,6-dimethyl-1,4-phenylene oxide) polymer def: "A poly(phenylene oxide) polymer, composed of poly(2,6-dimethyl-1,4-phenylene oxide) macromolecules." [] synonym: "poly(2,6-dimethyl-1,4-phenylene oxide)" RELATED [ChEBI:] is_a: CHEBI:61504 relationship: has_part CHEBI:53632 [Term] id: CHEBI:61504 name: poly(phenylene oxide) polymer def: "A poly(alkylene oxide) polymer, composed of poly(phenylene oxide) macromolecules." [] synonym: "poly(phenylene glycol)s" RELATED [ChEBI:] synonym: "poly(phenylene oxide)s" RELATED [ChEBI:] synonym: "poly(phenylene oxide)" RELATED [ChEBI:] synonym: "poly(oxy phenylene)s" RELATED [ChEBI:] synonym: "poly(oxyphenylene)s" RELATED [ChEBI:] synonym: "poly(oxy phenylene)" RELATED [ChEBI:] synonym: "poly(phenylene glycol)" RELATED [ChEBI:] synonym: "poly(oxyphenylene)" RELATED [ChEBI:] is_a: CHEBI:61503 relationship: has_part CHEBI:53630 [Term] id: CHEBI:61503 name: poly(alkylene oxide) polymer def: "A poly(ether) polymer, composed of poly(alkylene oxide) macromolecules." [] synonym: "poly(alkylene oxide)" RELATED [ChEBI:] synonym: "polyalkylene oxides" RELATED [ChEBI:] synonym: "polyalkylene oxide" RELATED [ChEBI:] synonym: "poly(alkylene oxide)s" RELATED [ChEBI:] is_a: CHEBI:60550 relationship: has_part CHEBI:53536 [Term] id: CHEBI:60550 name: poly(ether) polymer def: "A polymer composed of poly(ether) macromolecules." [] synonym: "polyether" RELATED [ChEBI:] synonym: "poly(ether)s" RELATED [ChEBI:] synonym: "poly(ether)" RELATED [ChEBI:] synonym: "polyethers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53223 [Term] id: CHEBI:63016 name: nonyl phenoxypolyethoxylethanol def: "Poly(ether) macoromolecule comprising a branched nonyl group bonded to one of the ring positions in 2-[phenoxypoly(ethoxy)]ethanol. A commericially available detergent, it is used to help crystallise proteins and extract the cytoplasmic contents of cellular culture." [] synonym: "NP40" RELATED [SUBMITTER:] synonym: "Tergitol NP40" RELATED [SUBMITTER:] synonym: "Polyethylene glycol mono(branched p-nonylphenyl) ether" RELATED [ChemIDplus:] synonym: "Tergitol-type NP-40" RELATED [ChEBI:] synonym: "Nonylphenol Ethoxylate" RELATED [SUBMITTER:] synonym: "branched alpha-(4-nonylphenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [ChemIDplus:] synonym: "C9H13O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:127087-87-0 "CAS Registry Number" xref: Wikipedia:NP-40 "Wikipedia" is_a: CHEBI:53223 relationship: has_role CHEBI:27780 [Term] id: CHEBI:53505 name: 2-methoxypropane def: "An ether compound having methyl and isopropyl as the two alkyl groups." [] synonym: "Methyl isopropyl ether" RELATED [ChemIDplus:] synonym: "Isopropyl methyl ether" RELATED [ChemIDplus:] synonym: "i-C3H7OCH3" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxypropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "COC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1696912 "Beilstein Registry Number" xref: Gmelin:1420129 "Gmelin Registry Number" xref: NIST Chemistry WebBook:598-53-8 "CAS Registry Number" xref: ChemIDplus:598-53-8 "CAS Registry Number" is_a: CHEBI:25698 [Term] id: CHEBI:59859 name: benzyl ether def: "A compound of formula PhCH2OR (R =/= H)." [] synonym: "benzyl ethers" RELATED [ChEBI:] synonym: "benzylic ether" RELATED [ChEBI:] synonym: "benzylic ethers" RELATED [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:26677 name: silicon molecular entity synonym: "silicon molecular entities" RELATED [ChEBI:] synonym: "silicon compounds" RELATED [ChEBI:] synonym: "silicon molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:27573 is_a: CHEBI:33582 [Term] id: CHEBI:37190 name: silicon coordination entity synonym: "silicon coordination compounds" RELATED [ChEBI:] synonym: "silicon coordination entity" EXACT [ChEBI:] synonym: "silicon coordination entities" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:26677 [Term] id: CHEBI:37189 name: hexafluorosilicate(2-) def: "A silicon coordination entity that has formula F6Si." [] synonym: "[SiF6](2-)" RELATED [MolBase:] synonym: "hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon hexafluoride ion" RELATED [ChemIDplus:] synonym: "hexafluorosilicate(2-) ion" RELATED [ChemIDplus:] synonym: "hexafluorosilicate" RELATED [ChemIDplus:] synonym: "hexafluorosilicate(2-)" EXACT [ChemIDplus:] synonym: "hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiF6(2-)" RELATED [IUPAC:] synonym: "F6Si" RELATED FORMULA [ChEBI:] synonym: "F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6Si/c1-7(2,3,4,5)6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHORFAFFMDIQRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1055 "MolBase" xref: ChemIDplus:17084-08-1 "CAS Registry Number" xref: Gmelin:26549 "Gmelin Registry Number" xref: ChEMBL:403430 "ChEMBL COMPOUND" is_a: CHEBI:37190 [Term] id: CHEBI:37192 name: lead hexafluorosilicate def: "A silicon coordination entity that has formula F6PbSi." [] synonym: "lead silicon fluoride" RELATED [ChemIDplus:] synonym: "lead(II) hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) fluorosilicate" RELATED [ChemIDplus:] synonym: "lead hexafluorosilicate" EXACT [ChemIDplus:] synonym: "lead(2+) hexafluorosilicate(2-)" RELATED [ChemIDplus:] synonym: "lead fluorosilicate" RELATED [ChemIDplus:] synonym: "lead(2+) hexafluorosilicate" RELATED [IUPAC:] synonym: "Pb[SiF6]" RELATED [IUPAC:] synonym: "[PbF6Si]" RELATED [MolBase:] synonym: "F6PbSi" RELATED FORMULA [ChEBI:] synonym: "[Pb++].F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIEQFQFGMBAKSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25808-74-6 "CAS Registry Number" xref: MolBase:1120 "MolBase" xref: Gmelin:170292 "Gmelin Registry Number" is_a: CHEBI:37190 relationship: has_part CHEBI:37189 [Term] id: CHEBI:37763 name: elemental silicon is_a: CHEBI:26677 [Term] id: CHEBI:30586 name: silicide(4-) def: "An elemental silicon that has formula Si." [] synonym: "silicide(-IV)" RELATED [IUPAC:] synonym: "Si(4-)" RELATED [IUPAC:] synonym: "silicide" RELATED [IUPAC:] synonym: "silicide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FVBUAEGBCNSCDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37763 [Term] id: CHEBI:30590 name: disilicon def: "An elemental silicon that has formula Si2." [] synonym: "Si2" RELATED [IUPAC:] synonym: "Silicon dimer" RELATED [NIST Chemistry WebBook:] synonym: "disilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si]#[Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTQGILPNLZZOJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:351 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-35-2 "CAS Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:30591 name: disilicon(1+) def: "An elemental silicon that has formula Si2." [] synonym: "disilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2(+)" RELATED [IUPAC:] synonym: "[Si2](+)" RELATED [ChEBI:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEMLCQNRJARANC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:352 "Gmelin Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:30592 name: disilicide(1-) def: "An elemental silicon that has formula Si2." [] synonym: "Silicon dimer anion" RELATED [NIST Chemistry WebBook:] synonym: "Si2(-)" RELATED [IUPAC:] synonym: "[Si2](-)" RELATED [ChEBI:] synonym: "disilicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si-]#[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KXNSUPCHCORXIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37763 [Term] id: CHEBI:30598 name: tetrasilicide(4-) def: "An elemental silicon that has formula Si4." [] synonym: "Si4(4-)" RELATED [IUPAC:] synonym: "[Si4](4-)" RELATED [ChEBI:] synonym: "Si4 anion" RELATED [NIST Chemistry WebBook:] synonym: "tetrasilicide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si4" RELATED FORMULA [ChEBI:] synonym: "[Si--]=[Si]=[Si]=[Si--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si4/c1-3-4-2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DWUJRTRZNSKEEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:106389-61-1 "CAS Registry Number" xref: Gmelin:719517 "Gmelin Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:50876 name: silicon nanotube def: "A nanotube consisting of silicon atoms." [] synonym: "Si nanotube" RELATED [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:37763 [Term] id: CHEBI:52526 name: silicon nanoparticle is_a: CHEBI:37763 is_a: CHEBI:52855 [Term] id: CHEBI:46890 name: silicon hydroxide is_a: CHEBI:26677 [Term] id: CHEBI:37171 name: silanols def: "Hydroxy derivatives of silanes SinH2n+1OH." [] synonym: "silanols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46890 [Term] id: CHEBI:37173 name: silanol def: "The simplest silanol, consisting of a single silicon atom covalently bouund to three hydrogens and a hydroxy group." [] synonym: "silanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxysilane" RELATED [ChemIDplus:] synonym: "H4OSi" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4OSi/c1-2/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCPYDCQAZCOKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:13193608 "Reaxys Registry Number" xref: Gmelin:384 "Gmelin Registry Number" xref: Wikipedia:Silanol "Wikipedia" xref: NIST Chemistry WebBook:14475-38-8 "CAS Registry Number" xref: ChemIDplus:14475-38-8 "CAS Registry Number" is_a: CHEBI:37171 [Term] id: CHEBI:35035 name: triphenylsilanol def: "An organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups." [] synonym: "hydroxytriphenylsilane" RELATED [NIST Chemistry WebBook:] synonym: "Triphenylsilanol" EXACT [KEGG COMPOUND:] synonym: "Si(OH)Ph3" RELATED [ChEBI:] synonym: "Triphenylhydroxysilane" RELATED [KEGG COMPOUND:] synonym: "triphenylsilanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16OSi" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Si](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLSXASIDNWDYMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:791-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C14549 "KEGG COMPOUND" xref: Gmelin:85787 "Gmelin Registry Number" xref: Beilstein:985007 "Beilstein Registry Number" xref: ChEMBL:452730 "ChEMBL COMPOUND" xref: KEGG COMPOUND:791-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:791-31-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:37173 is_a: CHEBI:61681 [Term] id: CHEBI:46888 name: silanediol def: "A silicon hydroxide that has formula H4O2Si." [] synonym: "silanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH2(OH)2" RELATED [IUPAC:] synonym: "H4O2Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O2Si/c1-3-2/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCIKCCHXZMLVDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49099 "Gmelin Registry Number" is_a: CHEBI:46890 [Term] id: CHEBI:61681 name: organosilanol def: "A silicon hydroxide in which a silicon atom is bonded to a single hydroxy function and to at least one organyl group." [] synonym: "organosilanols" RELATED [ChEBI:] is_a: CHEBI:46890 [Term] id: CHEBI:48138 name: siloxane def: "Siloxanes are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). By extension hydrocarbyl derivatives are commonly included." [] synonym: "siloxanes" RELATED [ChEBI:] synonym: "siloxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26677 [Term] id: CHEBI:48139 name: unbranched siloxane def: "Saturated silicon-oxygen hydrides with unbranched chains of alternating silicon and oxygen atoms with general structure H3Si[OSiH2]nOSiH3." [] synonym: "unbranched siloxanes" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si[OSiH2]nOSiH3" RELATED [IUPAC:] synonym: "unbranched siloxanes" RELATED [ChEBI:] synonym: "H6OSi2(H2OSi)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:48138 [Term] id: CHEBI:48151 name: trisiloxane def: "An unbranched siloxane that has formula H8O2Si3." [] synonym: "trisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H8O2Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQTYRTSKQFQYPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1123851 "Gmelin Registry Number" is_a: CHEBI:48139 [Term] id: CHEBI:48152 name: tetrasiloxane def: "An unbranched siloxane that has formula H10O3Si4." [] synonym: "tetrasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H10O3Si4" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RSNQKPMXXVDJFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1317688 "Gmelin Registry Number" is_a: CHEBI:48139 [Term] id: CHEBI:48141 name: disiloxane def: "A siloxane that has formula H6OSi2." [] synonym: "oxybis(silane)" RELATED [ChemIDplus:] synonym: "H3Si-O-SiH3" RELATED [IUPAC:] synonym: "disiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Disiloxan" RELATED [ChEBI:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6OSi2/c2-1-3/h2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPUWHANPEXNPJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13597-73-4 "CAS Registry Number" xref: NIST Chemistry WebBook:13597-73-4 "CAS Registry Number" xref: Gmelin:1206 "Gmelin Registry Number" is_a: CHEBI:48138 [Term] id: CHEBI:48142 name: disiloxanyl group synonym: "H3Si-O-SiH2-" RELATED [IUPAC:] synonym: "disiloxanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "disiloxan-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "SiH3-O-SiH2-" RELATED [IUPAC:] synonym: "H5OSi2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48141 is_a: CHEBI:24433 [Term] id: CHEBI:48143 name: disiloxane-1,3-diyl group synonym: "disiloxane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-SiH2-O-SiH2-" RELATED [IUPAC:] synonym: "H4OSi2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48141 is_a: CHEBI:24433 [Term] id: CHEBI:53341 name: polyhydromethylsiloxane def: "A polymer composed of repeating hydromethylsiloxane units." [] synonym: "PHMS" RELATED [SUBMITTER:] synonym: "polyhydromethylsiloxanes" RELATED [SUBMITTER:] synonym: "poly[(methylsilanediyl)oxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(hydromethylsiloxane)s" RELATED [SUBMITTER:] synonym: "PHMSs" RELATED [SUBMITTER:] synonym: "(CH4OSi)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11174585 "Beilstein Registry Number" is_a: CHEBI:48138 [Term] id: CHEBI:59827 name: silsesquioxane def: "A siloxane with the general formula [RSiO1.5]n, where R is an inorganic or organic group and n can be between 4 and 30." [] synonym: "silsesquioxanes" RELATED [ChEBI:] is_a: CHEBI:48138 [Term] id: CHEBI:51167 name: polysilsesquioxane macromolecule def: "A macromolecule molecule with a silsesquioxane repeating unit." [] synonym: "polysilsesquioxane" RELATED [ChEBI:] synonym: "polysilsesquioxanes" RELATED [ChEBI:] is_a: CHEBI:59827 is_a: CHEBI:33839 [Term] id: CHEBI:59828 name: polyhedral oligomeric silsesquioxane def: "A polyhedral polysilsesquioxane." [] synonym: "POSS" RELATED [ChEBI:] synonym: "polyhedral oligomeric silsesquioxanes" RELATED [ChEBI:] is_a: CHEBI:51167 [Term] id: CHEBI:59829 name: fluorinated polyhedral oligomeric silsesquioxane def: "A polyhedral oligomeric silsesquioxane containing fluorinated R groups." [] synonym: "fluorinated polyhedral oligomeric silsesquioxanes" RELATED [ChEBI:] synonym: "F-POSS" RELATED [ChEBI:] is_a: CHEBI:59828 [Term] id: CHEBI:61482 name: polysilsesquioxane polymer def: "A polymer, composed of polysilsesquioxane macromolecules." [] synonym: "polysilsesquioxane" RELATED [ChEBI:] synonym: "polysilsesquioxanes" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:51167 [Term] id: CHEBI:51168 name: silsesquioxane cage is_a: CHEBI:33640 is_a: CHEBI:59827 [Term] id: CHEBI:51169 name: octasilsesquioxane cage def: "A silsesquioxane cage that has formula H8O12Si8." [] synonym: "pentacyclo[9.5.1.1(3,9).1(5,15).1(7,13)]octasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H8O12Si8" RELATED FORMULA [ChEBI:] synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H8O12Si8/c1-13-2-15-6-17-4-14(1)5-18-7-16(3-13)9-19(8-15)12-20(10-17)11-18/h13-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=POPVULPQMGGUMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:409771 "Gmelin Registry Number" is_a: CHEBI:51168 [Term] id: CHEBI:51170 name: tetrasilsesquioxane cage def: "A silsesquioxane cage that has formula H4O6Si4." [] synonym: "tricyclo[3.3.1.1(3,7)]tetrasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6Si4" RELATED FORMULA [ChEBI:] synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVSSUSBPDDJISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1125577 "Gmelin Registry Number" is_a: CHEBI:51168 [Term] id: CHEBI:51171 name: hexasilsesquioxane cage def: "A silsesquioxane cage that has formula H6O9Si6." [] synonym: "tetracyclo[5.5.1.1(3,11).1(5,9)]hexasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H6O9Si6" RELATED FORMULA [ChEBI:] synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCAMXFIJXPLMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1128067 "Gmelin Registry Number" is_a: CHEBI:51168 [Term] id: CHEBI:51172 name: decasilsesquioxane cage def: "A silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms." [] synonym: "hexacyclo[9.9.1.1(3,9).1(5,17).1(7,15).1(13,19)]decasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridospherosiloxane" RELATED [ChEBI:] synonym: "H10O15Si10" RELATED FORMULA [ChEBI:] synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYEHJNISMFGGMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:513673 "Gmelin Registry Number" xref: Reaxys:16271168 "Reaxys Registry Number" is_a: CHEBI:51168 [Term] id: CHEBI:59830 name: polysiloxane macromolecule def: "A macromolecule with a [-Si(R2)-O-] repeating unit." [] synonym: "polysiloxanes" RELATED [ChEBI:] synonym: "polysiloxane" RELATED [ChEBI:] synonym: "C2H6OSi" RELATED FORMULA [ChEBI:] is_a: CHEBI:33839 is_a: CHEBI:48138 [Term] id: CHEBI:61458 name: polysiloxane polymer def: "A polymer, composed of polysiloxane macromolecules." [] synonym: "polysiloxanes" RELATED [ChEBI:] synonym: "polysiloxane" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:59830 [Term] id: CHEBI:48144 name: cyclosiloxane def: "Compounds having rings of alternating silicon and oxygen atoms." [] synonym: "Zyklosiloxane" RELATED [ChEBI:] synonym: "Zyklosiloxan" RELATED [ChEBI:] synonym: "cyclosiloxanes" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclosiloxanes" RELATED [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:5686 [Term] id: CHEBI:48145 name: cyclotetrasiloxane def: "A cyclosiloxane that has formula H8O4Si4." [] synonym: "Cyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilicocane" RELATED [ChemIDplus:] synonym: "H8O4Si4" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJSWKLBKSLAAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:293-51-6 "CAS Registry Number" xref: Gmelin:746047 "Gmelin Registry Number" is_a: CHEBI:48144 [Term] id: CHEBI:48146 name: cyclotrisiloxane def: "A cyclosiloxane that has formula H6O3Si3." [] synonym: "1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "H6O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRDHFIVAPVZJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:745821 "Gmelin Registry Number" is_a: CHEBI:48144 [Term] id: CHEBI:48149 name: 2,2-dimethylcyclotrisiloxane def: "A cyclosiloxane that has formula C2H10O3Si3." [] synonym: "2,2-dimethyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H10O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZJVDBARVKKFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48144 relationship: has_parent_hydride CHEBI:48146 [Term] id: CHEBI:33584 name: germanium molecular entity synonym: "germanium compounds" RELATED [ChEBI:] synonym: "germanium molecular entity" EXACT [ChEBI:] synonym: "germanium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33582 relationship: has_part CHEBI:30441 [Term] id: CHEBI:37169 name: organogermanium compound def: "An organogermanium compound is a compound containing at least one carbon-germanium bond." [] synonym: "organogermanium compound" EXACT [ChEBI:] synonym: "organogermanium compounds" RELATED [ChEBI:] is_a: CHEBI:33584 [Term] id: CHEBI:32060 name: propagermanium def: "An organogermanium compound that has formula C6H10Ge2O7." [] synonym: "3,3'-(1,3-dioxo-1,3-digermoxanediyl)dipropionic acid" RELATED [ChemIDplus:] synonym: "Propagermanium" EXACT [KEGG COMPOUND:] synonym: "3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Proxigermanium" RELATED [KEGG COMPOUND:] synonym: "carboxyethylgermanium sesquioxide" RELATED [ChemIDplus:] synonym: "2-carboxyethylgermasesquioxane" RELATED [ChemIDplus:] synonym: "C6H10Ge2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=XEABSBMNTNXEJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:12758-40-6 "CAS Registry Number" xref: ChemIDplus:12758-40-6 "CAS Registry Number" xref: ChEMBL:724566 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13086 "KEGG COMPOUND" xref: ChemIDplus:4141883 "Beilstein Registry Number" is_a: CHEBI:37169 [Term] id: CHEBI:50087 name: elemental germanium is_a: CHEBI:33584 [Term] id: CHEBI:27008 name: tin molecular entity synonym: "tin molecular entities" RELATED [ChEBI:] synonym: "tin compounds" RELATED [ChEBI:] is_a: CHEBI:33582 relationship: has_part CHEBI:27007 [Term] id: CHEBI:37767 name: elemental tin is_a: CHEBI:27008 [Term] id: CHEBI:32990 name: tin(0) def: "An elemental tin that has formula Sn." [] synonym: "Sn(0)" RELATED [ChEBI:] synonym: "Snn" RELATED [IUPAC:] synonym: "tin(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "metallic tin" RELATED [ChemIDplus:] synonym: "tin" RELATED [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-31-5 "CAS Registry Number" xref: ChemIDplus:7440-31-5 "CAS Registry Number" is_a: CHEBI:37767 [Term] id: CHEBI:50535 name: tin coordination entity synonym: "tin coordination entity" EXACT [ChEBI:] synonym: "tin coordination entities" RELATED [ChEBI:] synonym: "tin coordination compounds" RELATED [ChEBI:] is_a: CHEBI:27008 is_a: CHEBI:36562 [Term] id: CHEBI:30451 name: hexachloridostannide(2-) def: "A tin coordination entity that has formula Cl6Sn." [] synonym: "hexachloridostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SnCl6](2-)" RELATED [MolBase:] synonym: "hexachloridostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ILYVYUKEIDBOHX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26790 "Gmelin Registry Number" xref: MolBase:836 "MolBase" is_a: CHEBI:50535 [Term] id: CHEBI:30450 name: hexahydroxidostannide(2-) def: "A tin coordination entity that has formula H6O6Sn." [] synonym: "hexahydroxidostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroxidostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Sn(OH)6](2-)" RELATED [MolBase:] synonym: "H6O6Sn" RELATED FORMULA [ChEBI:] synonym: "O[Sn--](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=XIRCWAFSVWJESD-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:184830 "Gmelin Registry Number" xref: MolBase:892 "MolBase" is_a: CHEBI:50535 [Term] id: CHEBI:33585 name: lead molecular entity synonym: "lead molecular entities" RELATED [ChEBI:] synonym: "lead molecular entity" EXACT [ChEBI:] synonym: "lead compounds" RELATED [ChEBI:] is_a: CHEBI:33582 relationship: has_part CHEBI:25016 [Term] id: CHEBI:37185 name: lead coordination entity synonym: "lead coordination entity" EXACT [ChEBI:] synonym: "lead coordination compounds" RELATED [ChEBI:] synonym: "lead coordination entities" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:33585 [Term] id: CHEBI:37188 name: hexafluoroplumbate(2-) def: "A lead coordination entity that has formula F6Pb." [] synonym: "hexafluoridoplumbate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoplumbate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroplumbate(2-)" EXACT [IUPAC:] synonym: "[PbF6](2-)" RELATED [MolBase:] synonym: "PbF6(2-)" RELATED [IUPAC:] synonym: "F6Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Pb/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLGVJLVSSZAAY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325690 "Gmelin Registry Number" xref: MolBase:1119 "MolBase" is_a: CHEBI:37185 [Term] id: CHEBI:37193 name: elemental lead is_a: CHEBI:33585 [Term] id: CHEBI:27889 name: lead(0) alt_id: CHEBI:6397 def: "An elemental lead that has formula Pb." [] synonym: "lead(0)" EXACT [IUPAC:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "lead metal" RELATED [ChemIDplus:] synonym: "Pb(0)" RELATED [ChEBI:] synonym: "Pbn" RELATED [IUPAC:] synonym: "Pb" RELATED [KEGG COMPOUND:] synonym: "Lead" RELATED [KEGG COMPOUND:] synonym: "Pb" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7439-92-1 "CAS Registry Number" xref: ChemIDplus:7439-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C06696 "KEGG COMPOUND" xref: KEGG COMPOUND:7439-92-1 "CAS Registry Number" is_a: CHEBI:37193 relationship: has_role CHEBI:50911 [Term] id: CHEBI:52455 name: lead-207 def: "A lead(0) that has formula Pb." [] synonym: "(207)Pb" RELATED [IUPAC:] synonym: "lead-207" EXACT IUPAC_NAME [IUPAC:] synonym: "(207)82Pb" RELATED [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[207Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27889 [Term] id: CHEBI:37194 name: nonaplumbide(4-) def: "An elemental lead that has formula Pb9." [] synonym: "nonaplumbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb9(4-)" RELATED [IUPAC:] synonym: "[Pb9](4-)" RELATED [ChEBI:] synonym: "Pb9" RELATED FORMULA [ChEBI:] synonym: "[Pb]123[Pb]45[Pb]67[Pb]11[Pb-]228[Pb]9%10[Pb-]342[Pb-]569[Pb-]718%10" RELATED SMILES [ChEBI:] synonym: "InChI=1S/9Pb/q;;;;;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STSWKYMROIZRGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:328191 "Gmelin Registry Number" is_a: CHEBI:37193 is_a: CHEBI:33732 [Term] id: CHEBI:33302 name: pnictogen molecular entity synonym: "pnictogen molecular entities" RELATED [ChEBI:] synonym: "pnictogen molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:33300 is_a: CHEBI:33675 [Term] id: CHEBI:51143 name: nitrogen molecular entity alt_id: CHEBI:25556 alt_id: CHEBI:7594 synonym: "nitrogen molecular entities" RELATED [ChEBI:] synonym: "nitrogen compounds" RELATED [ChEBI:] synonym: "Nitrogenous compounds" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06061 "KEGG COMPOUND" is_a: CHEBI:33302 relationship: has_part CHEBI:25555 [Term] id: CHEBI:62764 name: reactive nitrogen species def: "A family of nitrogen molecular entities which are highly reactive and derived from nitric oxide (.NO) and superoxide (O2.(-)) produced via the enzymatic activity of inducible nitric oxide synthase 2 (NOS2) and NADPH oxidase respectively." [] synonym: "RNS" RELATED [SUBMITTER:] synonym: "RNI" RELATED [SUBMITTER:] xref: SUBMITTER:17667957 "PubMed citation" xref: SUBMITTER:9741578 "PubMed citation" xref: Wikipedia:Reactive nitrogen species "Wikipedia" xref: SUBMITTER:12076975 "PubMed citation" is_a: CHEBI:51143 [Term] id: CHEBI:22680 name: azides def: "Compounds containing the group -N3, and salts of hydrazoic acid, HN3." [] synonym: "azides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 [Term] id: CHEBI:53398 name: poly(4-azidomethylstyrene) def: "A polymer composed of repeating 1-(azidomethyl)-4-ethylbenzene units." [] synonym: "poly[1-(azidomethyl)-4-ethenylbenzene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(4-azidomethyl styrene)" RELATED [SUBMITTER:] synonym: "poly{1-[4-(azidomethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C9H9N3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53270 is_a: CHEBI:22680 [Term] id: CHEBI:24631 name: hydrazines def: "Hydrazine (diazane) and its hydrocarbyl derivatives." [] synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 [Term] id: CHEBI:18853 name: 1,1-dimethylhydrazine def: "A hydrazine that has formula C2H8N2." [] synonym: "1,1-Dimethylhydrazin" RELATED [ChemIDplus:] synonym: "gem-Dimethylhydrazine" RELATED [ChemIDplus:] synonym: "Dimazine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylhydrazine" RELATED [ChemIDplus:] synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHUYHJGZWVXEHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:605261 "Beilstein Registry Number" xref: ChemIDplus:57-14-7 "CAS Registry Number" xref: NIST Chemistry WebBook:57-14-7 "CAS Registry Number" is_a: CHEBI:24631 [Term] id: CHEBI:25996 name: phenylhydrazines is_a: CHEBI:24631 [Term] id: CHEBI:16131 name: 4-(hydroxymethyl)phenylhydrazine alt_id: CHEBI:12010 alt_id: CHEBI:20413 alt_id: CHEBI:1871 def: "A phenylhydrazine that has formula C7H10N2O." [] synonym: "p-Hydroxymethylphenylhydrazine" RELATED [ChemIDplus:] synonym: "(4-hydrazinophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydrazinobenzenemethanol" RELATED [ChemIDplus:] synonym: "4-Hydroxymethylphenylhydrazine" RELATED [KEGG COMPOUND:] synonym: "C7H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNc1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJOGQWGYPHPCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73454-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C03994 "KEGG COMPOUND" is_a: CHEBI:25996 [Term] id: CHEBI:27924 name: phenylhydrazine alt_id: CHEBI:25995 alt_id: CHEBI:44985 alt_id: CHEBI:8099 def: "A phenylhydrazine that is the monophenyl derivative of hydrazine." [] synonym: "Phenylhydrazin" RELATED [NIST Chemistry WebBook:] synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "monophenylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "hydrazobenzene" RELATED [ChemIDplus:] synonym: "1-PHENYLHYDRAZINE" RELATED [PDBeChem:] synonym: "Phenyldiazane" RELATED [KEGG COMPOUND:] synonym: "Hydrazinobenzene" RELATED [KEGG COMPOUND:] synonym: "Phenylhydrazine" EXACT [KEGG COMPOUND:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HKOOXMFOFWEVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:PHENYLHYDRAZINE "MetaCyc" xref: ChEMBL:553533 "ChEMBL COMPOUND" xref: Reaxys:606080 "Reaxys Registry Number" xref: Gmelin:26849 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-63-0 "CAS Registry Number" xref: Wikipedia:Phenylhydrazine "Wikipedia" xref: Beilstein:606080 "Beilstein Registry Number" xref: CiteXplore:19627281 "PubMed citation" xref: CiteXplore:20585853 "PubMed citation" xref: ChemIDplus:100-63-0 "CAS Registry Number" xref: PDBeChem:PHZ "PDBeChem" xref: KEGG COMPOUND:100-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C02304 "KEGG COMPOUND" relationship: has_role CHEBI:35703 is_a: CHEBI:25996 [Term] id: CHEBI:53660 name: 4-chlorophenylhydrazine def: "Phenylhydrazine substituted at the para position by a chloro group." [] synonym: "N-(4-chlorophenyl)hydrazine" RELATED [ChEBI:] synonym: "(4-chlorophenyl)hydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7ClN2" RELATED FORMULA [ChEBI:] synonym: "NNc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXNOGQJZAOXWAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1073-69-4 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: Beilstein:606843 "Beilstein Registry Number" is_a: CHEBI:25996 [Term] id: CHEBI:26469 name: quaternary nitrogen compound is_a: CHEBI:51143 [Term] id: CHEBI:35284 name: ammonium betaine def: "Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "ammonium betaines" RELATED [ChEBI:] is_a: CHEBI:35281 is_a: CHEBI:26469 [Term] id: CHEBI:22860 name: amino-acid betaine def: "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries three methyl substituents." [] synonym: "amino-acid betaines" RELATED [ChEBI:] synonym: "betaines" RELATED [ChEBI:] synonym: "amino acid betaines" RELATED [ChEBI:] is_a: CHEBI:35284 [Term] id: CHEBI:537519 name: L-aspartic acid 4-semialdehyde betaine alt_id: CHEBI:40847 def: "The betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde." [] synonym: "aspartate semi-aldehyde" RELATED [ChEMBL:] synonym: "L-aspartate 4-semialdehyde" RELATED [UniProt:] synonym: "(2S)-2-ammonio-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-ammonio-4-oxobutanoate" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-4-oxobutanoate" RELATED [PDBeChem:] synonym: "C4H7NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:18054225 "PubMed citation" xref: PDBeChem:AS2 "PDBeChem" is_a: CHEBI:22860 relationship: is_tautomer_of CHEBI:18051 [Term] id: CHEBI:58666 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C9H18NO7PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:36702 is_a: CHEBI:35284 [Term] id: CHEBI:57875 name: 2-acyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 2-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH; major species at pH 7.3." [] synonym: "2-acyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16728 is_a: CHEBI:35284 [Term] id: CHEBI:57982 name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "C27H51NO9PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:16999 [Term] id: CHEBI:57643 name: 1,2-diacyl-sn-glycero-3-phosphocholine betaine alt_id: CHEBI:64613 alt_id: CHEBI:59796 def: "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." [] synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C10H18NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16110 is_a: CHEBI:35284 [Term] id: CHEBI:58293 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine alt_id: CHEBI:64881 def: "The ammonium betaine formed from 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine by deprotonation of the phosphate OH group." [] synonym: "1-acyl-2-oleoyl-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C27H51NO8PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01282 "KEGG COMPOUND" is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:17848 [Term] id: CHEBI:58438 name: thiaminium carboxylate betaine def: "Conjugate base of thiamine(1+) carboxylic acid." [] synonym: "{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)" RELATED InChI [ChEBI:] synonym: "InChIKey=QNGQHEBFAUOYHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:18306 [Term] id: CHEBI:58527 name: D-ribosylnicotinate def: "Conjugate base of D-ribosylnicotinic acid." [] synonym: "1-(beta-D-ribofuranosyl)pyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-ribosylnicotinate" RELATED [UniProt:] synonym: "C11H13NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4154357 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27748 is_a: CHEBI:35284 [Term] id: CHEBI:60000 name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine def: "The conjugate base of a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." [] synonym: "1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C27H49NO8PR" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC(C)=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:15726 [Term] id: CHEBI:57885 name: 3-dehydrocarnitine def: "The betaine form of 3-dehydrocarnitine; major species at pH 7.3." [] synonym: "3-dehydrocarnitine" EXACT [UniProt:] synonym: "3-oxo-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-4-(trimethylammonio)butanoate" RELATED [ChEBI:] synonym: "C7H13NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5509427 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16758 is_a: CHEBI:35284 [Term] id: CHEBI:63103 name: NSDB 211 def: "An ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles." [] synonym: "3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "non-detergent sulfobetaine 211" RELATED [ChEBI:] synonym: "3-[(2-hydroxyethyl)(dimethyl)ammonio]propane-1-sulfonate" RELATED [IUPAC:] synonym: "dimethyl(2-hydroxyethyl)ammonium propane sulfonate" RELATED [SUBMITTER:] synonym: "non detergent sulfobetaine 211" RELATED [SUBMITTER:] synonym: "C7H17NO4S" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(CCO)CCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CNXPCGBLGHKAIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35284 [Term] id: CHEBI:63318 name: NDSB 221 def: "An ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles." [] synonym: "3-(1-methylpiperidinio)-1-propanesulfonate" RELATED [SUBMITTER:] synonym: "3-(1-methylpiperidinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "non detergent sulfobetaine 221" RELATED [ChEBI:] synonym: "3-(1-methylpiperidinium)-1-propane sulfonate" RELATED [SUBMITTER:] synonym: "non-detergent sulfobetaine 221" RELATED [ChEBI:] synonym: "C9H19NO3S" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(CCCCC1)CCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQNQWAVIDNVATL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:160788-56-7 "CAS Registry Number" is_a: CHEBI:35284 [Term] id: CHEBI:63555 name: lauramidopropyl betaine def: "An ammonium betaine in which the the ammonium nitrogen is substituted by two amino groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine." [] synonym: "{2-[3-(dodecanoylamino)propyl]triazan-2-ium-2-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecanamidopropyl betaine" RELATED [ChEBI:] synonym: "C17H36N4O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)NCCC[N+](N)(N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H36N4O3/c1-2-3-4-5-6-7-8-9-10-12-16(22)20-13-11-14-21(18,19)15-17(23)24/h2-15,18-19H2,1H3,(H-,20,22,23,24)" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLNSWJVBZROPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:CN101816625 "Patent" xref: Patent:WO2010074717 "Patent" xref: Patent:US7578857 "Patent" is_a: CHEBI:35284 relationship: has_role CHEBI:35195 [Term] id: CHEBI:63554 name: cocamidopropyl betaine def: "A mixture of carboxamidopropyl betaines derived from fatty acids of varying chain lengths. The principal component is lauramidopropyl betaine." [] synonym: "Coco Amido Betaine" RELATED [ChemIDplus:] synonym: "cocamidopropylbetaine" RELATED [ChEBI:] synonym: "Alkateric Cab-A" RELATED [ChemIDplus:] synonym: "N-(Cocoamidopropyl)-N,N-dimethyl-N-carboxymethyl ammonium, betaine" RELATED [ChemIDplus:] synonym: "N-Cocamidopropyl-N,N-dimethylglycine, hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "N-(Coco alkyl) amido propyl dimethyl betaine" RELATED [ChemIDplus:] synonym: "N-(3-Cocoamidopropyl)-N,N-dimethyl-N-carboxymethyl betaine" RELATED [ChemIDplus:] synonym: "CAPB" RELATED [ChEBI:] synonym: "N-(3-Cocoamidopropyl)-N,N-dimethyl-N-carboxymethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "Coconut oil amidopropyl betaine" RELATED [ChemIDplus:] synonym: "Cocoamidopropylbetaine" RELATED [ChemIDplus:] synonym: "C6H13N4O3R" RELATED FORMULA [ChEBI:] synonym: "N[N+](N)(CCCNC([*])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18627690 "PubMed citation" xref: ChemIDplus:61789-40-0 "CAS Registry Number" xref: Wikipedia:Cocamidopropyl_betaine "Wikipedia" xref: CiteXplore:21082243 "PubMed citation" xref: CiteXplore:21514987 "PubMed citation" xref: CiteXplore:21616561 "PubMed citation" xref: CiteXplore:21392028 "PubMed citation" is_a: CHEBI:60004 relationship: has_role CHEBI:35195 relationship: has_part CHEBI:63555 [Term] id: CHEBI:63915 name: 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine def: "An ammonium betaine that is the conjugate base of 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine, arising from deprotonation of the phosphate OH group; major species at pH 7.3." [] synonym: "2-acetyl-1-alkyl-sn-glycero-3-phosphocholine zwitterion" RELATED [ChEBI:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C10H21NO7PR" RELATED FORMULA [ChEBI:] synonym: "COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:36707 [Term] id: CHEBI:64482 name: phosphatidylcholine(0) def: "An ammonium betaine that is the major structure of phosphatidylcholine at pH 7.3." [] synonym: "a phosphatidylcholine (0)" RELATED [ChEBI:] synonym: "2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diacyl-glycero-3-phosphocholine" RELATED [UniProt:] synonym: "C10H18NO8P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 relationship: is_conjugate_base_of CHEBI:49183 [Term] id: CHEBI:35285 name: iminium betaine synonym: "iminium betaines" RELATED [ChEBI:] is_a: CHEBI:35281 is_a: CHEBI:26469 [Term] id: CHEBI:52014 name: di-8-ANEPPS dye def: "An iminium betaine that has formula C36H52N2O3S." [] synonym: "3-(4-{2-[5-(dioctylamino)-1-naphthyl]vinyl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-27-38(28-14-12-10-8-6-4-2)36-21-16-19-34-33(18-15-20-35(34)36)23-22-32-24-29-37(30-25-32)26-17-31-42(39,40)41/h15-16,18-25,29-30H,3-14,17,26-28,31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXGJVSDFWOMWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35285 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52074 name: EVOblue-30 dye def: "An iminium betaine that has formula C21H25N3O6S." [] synonym: "3-[{3-[(2-carboxyethyl)(methyl)iminio]-3H-phenoxazin-7-yl}(ethyl)amino]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25N3O6S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=RCTKCVWZEGPPCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:35285 [Term] id: CHEBI:52038 name: DY-480XL def: "An iminium betaine that has formula C26H30N2O7S." [] synonym: "1-(5-carboxypentyl)-6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWKHECGJHWMWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:35285 [Term] id: CHEBI:52039 name: DY-485XL def: "An iminium betaine that has formula C25H30N2O7S." [] synonym: "3-(4-{7-[(5-carboxypentyl)(ethyl)amino]-2-oxo-2H-chromen-3-yl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDKIZVZVKGTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:35285 [Term] id: CHEBI:32988 name: amide alt_id: CHEBI:22473 alt_id: CHEBI:2633 def: "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] synonym: "amides" EXACT IUPAC_NAME [IUPAC:] synonym: "Amide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00241 "KEGG COMPOUND" is_a: CHEBI:51143 [Term] id: CHEBI:33256 name: primary amide def: "A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] synonym: "primary amide" EXACT [IUPAC:] synonym: "primary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:39406 name: phosphinamide synonym: "phosphinamides" RELATED [ChEBI:] is_a: CHEBI:33256 [Term] id: CHEBI:47956 name: thiocarboxamide def: "Any primary amide having its amide oxygen replaced by sulfur." [] synonym: "thioamide" RELATED [ChEBI:] synonym: "thiocarboxamides" RELATED [ChEBI:] synonym: "thionoamide" RELATED [ChEBI:] is_a: CHEBI:33256 [Term] id: CHEBI:51230 name: bimatoprost def: "A primary amide that has formula C25H37NO4." [] synonym: "(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide" RELATED [ChemIDplus:] synonym: "bimatoprost" RELATED INN [ChemIDplus:] synonym: "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bimatoprostum" RELATED INN [WHO MedNet:] synonym: "bimatoprost" EXACT [WHO MedNet:] synonym: "C25H37NO4" RELATED FORMULA [KEGG DRUG:] synonym: "CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQOKCDNYWBIDND-FTOWTWDKSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00905 "DrugBank" xref: KEGG DRUG:D02724 "KEGG DRUG" xref: ChemIDplus:155206-00-1 "CAS Registry Number" is_a: CHEBI:33256 [Term] id: CHEBI:33257 name: secondary amide def: "A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group." [] synonym: "secondary amides" EXACT IUPAC_NAME [IUPAC:] synonym: "secondary amide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:39409 name: tertiary amide def: "A derivative of three oxoacids RkE(=O)l(OH)m (l =/= 0) in which three acyl groups are attached to the amino group." [] synonym: "tertiary amides" EXACT IUPAC_NAME [IUPAC:] synonym: "tertiary amide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:33258 name: triacylamine synonym: "[*]*(=O)N(*([*])=O)*([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:39409 [Term] id: CHEBI:35357 name: trialkanoylamine synonym: "trialkanoylamines" RELATED [ChEBI:] synonym: "tertiary carboxamide" RELATED [ChEBI:] synonym: "C3NO3R3" RELATED FORMULA [ChEBI:] synonym: "[*]C(=O)N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33258 [Term] id: CHEBI:51953 name: polyamide is_a: CHEBI:32988 [Term] id: CHEBI:51954 name: triamide is_a: CHEBI:51953 [Term] id: CHEBI:53306 name: poly(carboxyamide) def: "A polymer composed of repeating -NH-CO-R(COOH)- units." [] synonym: "poly(amic acid)" RELATED [ChEBI:] synonym: "poly(carboxyamide)s" RELATED [ChEBI:] synonym: "poly(amic acid)s" RELATED [SUBMITTER:] is_a: CHEBI:51953 [Term] id: CHEBI:53307 name: poly[iminocarbonyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl] def: "A polymer composed of repeating 4-carbamoyl-6-(hexylcarbamoyl)isophthalic acid units." [] synonym: "poly[carbamoyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C16H18N2O6)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53306 [Term] id: CHEBI:53224 name: poly(amide) macromolecule def: "A polymer composed of units connected by amide (-NR-C(=O)-) linkages, where R can be H or organyl." [] synonym: "polyamide" RELATED [ChEBI:] synonym: "polyamides" RELATED [SUBMITTER:] synonym: "poly(amide)" RELATED [ChEBI:] synonym: "poly(amides)s" RELATED [SUBMITTER:] is_a: CHEBI:33839 is_a: CHEBI:32988 [Term] id: CHEBI:53373 name: gamma-poly(glutamic acid) macromolecule def: "A macromolecule composed of repeating 2-amino-5-oxopentanoic acid units." [] synonym: "polyglutamic acid" RELATED [SUBMITTER:] synonym: "poly(glutamic acid)" RELATED [ChEBI:] synonym: "polyglutamicacid" RELATED [SUBMITTER:] synonym: "poly(glutamicacid)" RELATED [SUBMITTER:] synonym: "PLG" RELATED [SUBMITTER:] synonym: "gamma-poly(glutamic acid)" RELATED [ChEBI:] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53224 is_a: CHEBI:37997 relationship: is_conjugate_acid_of CHEBI:53376 [Term] id: CHEBI:53374 name: gamma-poly(L-glutamic acid) macromolecule def: "A macromolecule composed of repeating gamma-linked L-glutamyl units." [] synonym: "poly(L-glutamic acid)" RELATED [ChEBI:] synonym: "poly(L-glutamicacid)" RELATED [SUBMITTER:] synonym: "Glutamic acid polymer" RELATED [ChemIDplus:] synonym: "Polyglutamic acid" RELATED [ChemIDplus:] synonym: "Poly(alpha-L-glutamic acid)" RELATED [ChemIDplus:] synonym: "Poly-L-glutamate" RELATED [ChemIDplus:] synonym: "PLGA" RELATED [SUBMITTER:] synonym: "alpha-L-Glutamic acid polymer" RELATED [ChemIDplus:] synonym: "gamma-poly(L-glutamic acid)" RELATED [ChEBI:] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25513-46-6 "CAS Registry Number" is_a: CHEBI:53373 relationship: is_enantiomer_of CHEBI:53375 [Term] id: CHEBI:60533 name: gamma-poly(L-glutamic acid) polymer def: "A gamma-poly(glutamic acid) polymer, composed of gamma-poly(L-glutamic acid) macromolecules." [] synonym: "Glutamic acid polymer" RELATED [ChEBI:] synonym: "poly(L-glutamic acid)" RELATED [ChEBI:] synonym: "Polyglutamic acid" RELATED [ChEBI:] synonym: "alpha-L-Glutamic acid polymer" RELATED [ChEBI:] synonym: "poly(L-glutamicacid)" RELATED [ChEBI:] synonym: "Poly(alpha-L-glutamic acid)" RELATED [ChEBI:] synonym: "Poly-L-glutamate" RELATED [ChEBI:] synonym: "PLGA" RELATED [ChEBI:] is_a: CHEBI:60526 relationship: has_part CHEBI:53374 [Term] id: CHEBI:53375 name: gamma-poly(D-glutamic acid) macromolecule def: "A macromolecule composed of repeating (R)-2-amino-5-oxopentanoic acid units." [] synonym: "PDGA" RELATED [SUBMITTER:] synonym: "poly(D-glutamicacid)" RELATED [SUBMITTER:] synonym: "gamma-poly(D-glutamic acid)" RELATED [ChEBI:] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8539656 "Beilstein Registry Number" is_a: CHEBI:53373 relationship: is_enantiomer_of CHEBI:53374 [Term] id: CHEBI:60534 name: gamma-poly(D-glutamic acid) polymer def: "A gamma-poly(glutamic acid) polymer, composed of gamma-poly(D-glutamic acid) macromolecules." [] synonym: "poly(D-glutamicacid)" RELATED [ChEBI:] synonym: "PDGA" RELATED [ChEBI:] synonym: "gamma-poly(D-glutamic acid)" RELATED [ChEBI:] is_a: CHEBI:60526 relationship: has_part CHEBI:53375 [Term] id: CHEBI:60526 name: gamma-poly(glutamic acid) polymer def: "A homopolymer, composed of gamma-poly(glutamic acid) macromolecule." [] synonym: "poly(glutamicacid)" RELATED [ChEBI:] synonym: "poly(glutamic acid)" RELATED [ChEBI:] synonym: "polyglutamic acid" RELATED [ChEBI:] synonym: "gamma-poly(glutamic acid)" RELATED [ChEBI:] synonym: "polyglutamicacid" RELATED [ChEBI:] synonym: "gamma-poly(glutamic acid) polymer" EXACT [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53373 [Term] id: CHEBI:53376 name: gamma-poly(glutamate) macromolecule def: "A macromolecule composed of repeating D and/or L-glutamate residues linked by gamma-peptidyl bonds." [] synonym: "gamma-poly(glutamate)" RELATED [ChEBI:] synonym: "poly(glutamate)" RELATED [ChEBI:] synonym: "polyglutamate" RELATED [SUBMITTER:] synonym: "(C5H6NO3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53224 is_a: CHEBI:53368 relationship: is_conjugate_base_of CHEBI:53373 [Term] id: CHEBI:61444 name: gamma-poly(glutamate) polymer alt_id: CHEBI:64619 def: "An ionic polymer, composed of gamma-poly(glutamate) macromolecules (D and/or L-glutamate residues linked by gamma-peptidyl bonds)." [] synonym: "poly(glutamate)" RELATED [ChEBI:] synonym: "gamma-poly(glutamate)" RELATED [ChEBI:] synonym: "polyglutamate" RELATED [ChEBI:] synonym: "poly(gamma-glutamate)" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:53376 is_a: CHEBI:61445 [Term] id: CHEBI:53383 name: polyglycine macromolecule def: "A macromomecule composed of repeating substituted or unsubstituted glycine units connected via amide linkages." [] synonym: "polyglycine" RELATED [ChEBI:] synonym: "poly(glycine)s" RELATED [SUBMITTER:] synonym: "polyglycines" RELATED [SUBMITTER:] is_a: CHEBI:53224 [Term] id: CHEBI:53384 name: poly(glycine) macromolecule def: "A macromolecule composed of repeating glycine units connected via amide linkages." [] synonym: "poly(glycine)" RELATED [ChEBI:] synonym: "Polyglycine" RELATED [ChemIDplus:] synonym: "poly[imino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C2H3NO)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25718-94-9 "CAS Registry Number" xref: Beilstein:9116052 "Beilstein Registry Number" xref: Beilstein:9039732 "Beilstein Registry Number" is_a: CHEBI:53383 [Term] id: CHEBI:61501 name: poly(glycine) polymer def: "A polyglycine polymer, composed of poly(glycine) macromolecules." [] synonym: "polyglycines" RELATED [ChEBI:] synonym: "poly(glycine)s" RELATED [ChEBI:] synonym: "poly(glycine)" RELATED [ChEBI:] synonym: "Polyglycine" RELATED [ChEBI:] synonym: "polyglycine" RELATED [ChEBI:] is_a: CHEBI:61500 relationship: has_part CHEBI:53384 [Term] id: CHEBI:61500 name: polyglycine polymer def: "A poly(amide) polymer, composed of polyglycine macromolecules." [] synonym: "poly(glycine)" RELATED [ChEBI:] synonym: "poly(glycine)s" RELATED [ChEBI:] synonym: "polyglycines" RELATED [ChEBI:] synonym: "polyglycine" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53383 [Term] id: CHEBI:53385 name: poly(n-hexyl isocyanate) macromolecule def: "A macromolecule composed of repeating N-hexylformamide units." [] synonym: "poly(n-hexylisocyanate)" RELATED [SUBMITTER:] synonym: "PHIC" RELATED [SUBMITTER:] synonym: "poly(n-hexyl isocyanate)" RELATED [ChEBI:] synonym: "(C9H19NO)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53224 [Term] id: CHEBI:61499 name: poly(n-hexyl isocyanate) polymer def: "A poly(amide) polymer composed of poly(n-hexyl isocyanate) macromolecules." [] synonym: "poly(n-hexylisocyanate)" RELATED [ChEBI:] synonym: "PHIC" RELATED [ChEBI:] synonym: "poly(n-hexyl isocyanate)" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53385 [Term] id: CHEBI:53411 name: poly(lysine) macromolecule def: "A macromolecule composed of repeating lysyl units joined via 1,6-amide linkages." [] synonym: "polylysines" RELATED [SUBMITTER:] synonym: "poly(lysine)" RELATED [ChEBI:] synonym: "polylysine" RELATED [SUBMITTER:] synonym: "poly(lysine)s" RELATED [SUBMITTER:] synonym: "poly[imino(2-amino-1-oxohexane-1,6-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8971850 "Beilstein Registry Number" is_a: CHEBI:53224 [Term] id: CHEBI:53412 name: poly(L-lysine) macromolecule def: "A macromolecule composed of repeating L-lysyl units joined via 1,6-amide linkages." [] synonym: "poly{imino[(2S)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "PLL" RELATED [SUBMITTER:] synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" RELATED [ChemIDplus:] synonym: "E-Polylysine" RELATED [ChemIDplus:] synonym: "poly(L-lysine)" RELATED [ChEBI:] synonym: "poly[(S)-lysine]" RELATED [SUBMITTER:] synonym: "Poly(E-lysine)" RELATED [ChemIDplus:] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28211-04-3 "CAS Registry Number" is_a: CHEBI:53411 [Term] id: CHEBI:61490 name: poly(L-lysine) polymer def: "A poly(lysine) polymer, composed of poly(L-lysine) macromolecules." [] synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" RELATED [ChEBI:] synonym: "Poly(E-lysine)" RELATED [ChEBI:] synonym: "poly(L-lysine)" RELATED [ChEBI:] synonym: "E-Polylysine" RELATED [ChEBI:] synonym: "poly[(S)-lysine]" RELATED [ChEBI:] synonym: "PLL" RELATED [ChEBI:] is_a: CHEBI:61488 relationship: has_part CHEBI:53412 [Term] id: CHEBI:53413 name: poly(D-lysine) macromolecule def: "A macromolecule composed of repeating D-lysyl units joined via 1,6-amide linkages." [] synonym: "poly(D-lysine)" RELATED [ChEBI:] synonym: "poly{imino[(2R)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "PDL" RELATED [SUBMITTER:] synonym: "poly[(R)-lysine]" RELATED [SUBMITTER:] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53411 [Term] id: CHEBI:61489 name: poly(D-lysine) polymer def: "A poly(lysine) polymer, composed of poly(D-lysine) macromolecules." [] synonym: "PDL" RELATED [ChEBI:] synonym: "poly(D-lysine)" RELATED [ChEBI:] synonym: "poly(R-lysine)" RELATED [ChEBI:] is_a: CHEBI:61488 relationship: has_part CHEBI:53413 [Term] id: CHEBI:61488 name: poly(lysine) polymer def: "A poly(amide) polymer, composed of poly(lysine) macromolecules." [] synonym: "polylysines" RELATED [ChEBI:] synonym: "poly(lysine)" RELATED [ChEBI:] synonym: "poly(lysine)s" RELATED [ChEBI:] synonym: "polylysine" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53411 [Term] id: CHEBI:53538 name: poly(arginine) macromolecule def: "A macromolecule composed of repeating arginyl units joined via peptide linkages." [] synonym: "poly{imino[1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(arginine)" RELATED [ChEBI:] synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10419426 "Beilstein Registry Number" is_a: CHEBI:53224 [Term] id: CHEBI:53534 name: poly(L-arginine) macromolecule alt_id: CHEBI:8302 def: "A macromolecule composed of repeating L-arginyl units joined via peptide linkages." [] synonym: "poly{imino[(1R)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(+)-arginine]" RELATED [SUBMITTER:] synonym: "poly-L-arginine" RELATED [SUBMITTER:] synonym: "Polyarginine" RELATED [KEGG COMPOUND:] synonym: "(C8H18N4O)" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25212-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C01952 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:53535 is_a: CHEBI:53538 [Term] id: CHEBI:61492 name: poly(L-arginine) polymer def: "A poly(arginine) polymer, composed of poly(L-arginine) macromolecules." [] synonym: "poly-L-arginine" RELATED [ChEBI:] synonym: "poly[(S)-arginine]" RELATED [ChEBI:] synonym: "Polyarginine" RELATED [ChEBI:] synonym: "poly[(+)-arginine]" RELATED [ChEBI:] is_a: CHEBI:61487 relationship: has_part CHEBI:53534 [Term] id: CHEBI:53535 name: poly(D-arginine) macromolecule def: "A macromolecule composed of repeating D-arginyl units joined via peptide linkages." [] synonym: "poly[(R)-arginine]" RELATED [SUBMITTER:] synonym: "poly(D-arginine)" RELATED [ChEBI:] synonym: "poly{imino[(1S)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-D-arginine" RELATED [SUBMITTER:] synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:] relationship: is_enantiomer_of CHEBI:53534 is_a: CHEBI:53538 [Term] id: CHEBI:61491 name: poly(D-arginine) polymer def: "A poly(arginine) polymer, composed of poly(D-arginine) macromolecules." [] synonym: "poly[(R)-arginine]" RELATED [ChEBI:] synonym: "poly(D-arginine)" RELATED [ChEBI:] synonym: "poly-D-arginine" RELATED [ChEBI:] relationship: has_part CHEBI:53535 is_a: CHEBI:61487 [Term] id: CHEBI:61487 name: poly(arginine) polymer def: "A poly(amide) polymer, composed of poly(arginine) macromolecules." [] synonym: "poly(arginine)" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53538 [Term] id: CHEBI:53417 name: poly[N-(2-aminoethyl)glycine] macromolecule def: "A polymer composed of repeating 2-[(2-aminoethyl)amino]acetyl units." [] synonym: "poly[N-(2-aminoethyl)glycine]" RELATED [ChEBI:] synonym: "poly[iminoethyleneimino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C4H8N2O)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53224 [Term] id: CHEBI:61486 name: poly[N-(2-aminoethyl)glycine] polymer def: "A poly(amide) polymer, composed of poly[N-(2-aminoethyl)glycine] macromolecules." [] synonym: "poly[N-(2-aminoethyl)glycine]" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53417 [Term] id: CHEBI:53624 name: poly(gamma-benzyl-L-glutamate) macromolecule def: "A macromolecule composed of repeating gamma-benzyl-L-glutamyl units." [] synonym: "Poly(5-benzyl L-glutamate)" RELATED [ChemIDplus:] synonym: "gamma-Benzyl L-glutamate homopolymer" RELATED [ChemIDplus:] synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" RELATED [ChemIDplus:] synonym: "poly(imino{(1S)-1-[3-(benzyloxy)-3-oxopropyl]-2-oxoethane-1,2-diyl})" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Benzyl L-glutamate polymer" RELATED [ChemIDplus:] synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" RELATED [ChemIDplus:] synonym: "gamma-poly(benzyl-L-glutamate)" RELATED [SUBMITTER:] synonym: "PBLG" RELATED [SUBMITTER:] synonym: "poly(gamma-benzyl-L-glutamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(gamma-benzyl glutamate)" RELATED [ChemIDplus:] synonym: "Poly(benzyl L-glutamate)" RELATED [ChemIDplus:] synonym: "gamma-Benzyl L-glutamate polymer" RELATED [ChemIDplus:] synonym: "Glutamic acid gamma-benzyl ester polymer" RELATED [ChemIDplus:] synonym: "poly(gamma-benzyl-L-glutamate)" RELATED [ChEBI:] synonym: "poly(benzyl)-L-glutamate" RELATED [SUBMITTER:] synonym: "poly-gamma-benzyl-L-glutamate" RELATED [SUBMITTER:] synonym: "gamma-Benzyl-L-glutamic acid polymer" RELATED [ChemIDplus:] synonym: "(C12H13NO3)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25014-27-1 "CAS Registry Number" is_a: CHEBI:53224 [Term] id: CHEBI:61497 name: poly(gamma-benzyl-L-glutamate) polymer def: "A poly(amide) polymer, composed of poly(gamma-benzyl-L-glutamate) macromolecules." [] synonym: "gamma-poly(benzyl-L-glutamate)" RELATED [ChEBI:] synonym: "PBLG" RELATED [ChEBI:] synonym: "Poly(benzyl L-glutamate)" RELATED [ChEBI:] synonym: "Poly(5-benzyl L-glutamate)" RELATED [ChEBI:] synonym: "Poly(gamma-benzyl glutamate)" RELATED [ChEBI:] synonym: "gamma-Benzyl L-glutamate homopolymer" RELATED [ChEBI:] synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" RELATED [ChEBI:] synonym: "gamma-Benzyl L-glutamate polymer" RELATED [ChEBI:] synonym: "gamma-Benzyl-L-glutamic acid polymer" RELATED [ChEBI:] synonym: "5-Benzyl L-glutamate polymer" RELATED [ChEBI:] synonym: "Glutamic acid gamma-benzyl ester polymer" RELATED [ChEBI:] synonym: "poly(gamma-benzyl-L-glutamate)" RELATED [ChEBI:] synonym: "poly(benzyl)-L-glutamate" RELATED [ChEBI:] synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" RELATED [ChEBI:] is_a: CHEBI:61445 relationship: has_part CHEBI:53624 [Term] id: CHEBI:61445 name: poly(amide) polymer def: "A polymer, composed of poly(amide) macromolecules." [] synonym: "polyamide" RELATED [ChEBI:] synonym: "poly(amide)" RELATED [ChEBI:] synonym: "poly(amide)s" RELATED [ChEBI:] synonym: "polyamides" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53224 [Term] id: CHEBI:25614 name: nylons relationship: has_role CHEBI:35703 is_a: CHEBI:61445 [Term] id: CHEBI:62733 name: aromatic amide def: "An amide in which the amide linkage is bonded directly to an aromatic system." [] synonym: "aromatic amides" RELATED [ChEBI:] is_a: CHEBI:33655 is_a: CHEBI:32988 [Term] id: CHEBI:23443 name: cyclic amide synonym: "cyclic amides" RELATED [ChEBI:] synonym: "cyclic amide" EXACT [ChEBI:] is_a: CHEBI:32988 [Term] id: CHEBI:2634 name: amidine def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] synonym: "Amidines" RELATED [KEGG COMPOUND:] synonym: "amidines" RELATED [ChEBI:] synonym: "amidines" EXACT IUPAC_NAME [IUPAC:] synonym: "amidine" EXACT [IUPAC:] is_a: CHEBI:51143 [Term] id: CHEBI:35360 name: sulfinamidine def: "Amidines of sulfinic acids, RS(=O)OH; thus RS(=NR)NR2." [] synonym: "sulfinamidines" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinamidines" RELATED [ChEBI:] is_a: CHEBI:2634 [Term] id: CHEBI:35361 name: phosphinamidine def: "An amidine derived from phosphinic acids R2P(=O)OH where the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR." [] synonym: "phosphinamidines" RELATED [ChEBI:] synonym: "phosphinamidines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:2634 [Term] id: CHEBI:37831 name: N,N',P,P-tetraphenylphosphinimidic amide def: "A phosphinamidine that has formula C24H21N2P." [] synonym: "N,N',P,P-tetraphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21N2P" RELATED FORMULA [ChemIDplus:] synonym: "N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRDXCFNVTFJMDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3104391 "Beilstein Registry Number" xref: ChemIDplus:17985-98-7 "CAS Registry Number" is_a: CHEBI:35361 relationship: has_functional_parent CHEBI:37833 [Term] id: CHEBI:37833 name: P,P-diphenylphosphinimidic amide def: "A phosphinamidine having two phenyl groups attached to the phosphorus." [] synonym: "P,P-diphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N2P" RELATED FORMULA [ChEBI:] synonym: "NP(=N)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=SCTLOBNXCWHAJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3050112 "Beilstein Registry Number" xref: Reaxys:3050112 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:37832 is_a: CHEBI:35361 [Term] id: CHEBI:35362 name: hydrazide def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H). (IUPAC)." [] synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazides" RELATED [ChEBI:] is_a: CHEBI:51143 [Term] id: CHEBI:35715 name: nitro compound def: "A compound having a nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)." [] synonym: "nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 relationship: has_part CHEBI:29785 [Term] id: CHEBI:35716 name: C-nitro compound def: "A nitro compound having the nitro group (-NO2) attached to a carbon atom." [] synonym: "C-nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35715 [Term] id: CHEBI:51129 name: nitrohydrocarbon synonym: "nitrohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:35716 [Term] id: CHEBI:7587 name: nitroalkane synonym: "nitroalkane" EXACT [UniProt:] synonym: "Nitroalkan" RELATED [ChEBI:] synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitroparaffin" RELATED [ChEBI:] synonym: "Nitroalkane" EXACT [KEGG COMPOUND:] synonym: "NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06058 "KEGG COMPOUND" is_a: CHEBI:51129 [Term] id: CHEBI:16268 name: nitroethane alt_id: CHEBI:14659 alt_id: CHEBI:7589 alt_id: CHEBI:25554 alt_id: CHEBI:116697 def: "A nitroalkane that has formula C2H5NO2." [] synonym: "Nitroethan" RELATED [ChEBI:] synonym: "1-nitroethane" RELATED [NIST Chemistry WebBook:] synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroethane" EXACT [UniProt:] synonym: "Nitroethane" EXACT [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1209324 "Beilstein Registry Number" xref: NIST Chemistry WebBook:79-24-3 "CAS Registry Number" xref: Gmelin:68639 "Gmelin Registry Number" xref: KEGG COMPOUND:79-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C01837 "KEGG COMPOUND" xref: ChemIDplus:79-24-3 "CAS Registry Number" is_a: CHEBI:7587 [Term] id: CHEBI:51130 name: nitroolefin synonym: "nitroolefins" RELATED [ChEBI:] is_a: CHEBI:51129 [Term] id: CHEBI:50376 name: nitroalkene def: "A nitroolefin compound of the general structure R2C=C(R)-NO2." [] synonym: "nitroalkenes" RELATED [ChEBI:] is_a: CHEBI:51130 [Term] id: CHEBI:51131 name: nitroethene def: "A nitroalkene having ethenyl as the alkene portion." [] synonym: "nitroethylene" RELATED [NIST Chemistry WebBook:] synonym: "CH2=CHNO2" RELATED [NIST Chemistry WebBook:] synonym: "nitroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPMXALUWKZHYOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130431 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3638-64-0 "CAS Registry Number" xref: ChemIDplus:3638-64-0 "CAS Registry Number" xref: Beilstein:1209274 "Beilstein Registry Number" is_a: CHEBI:50376 [Term] id: CHEBI:51132 name: nitroarene synonym: "nitroarenes" RELATED [ChEBI:] is_a: CHEBI:51129 [Term] id: CHEBI:38780 name: N-nitro compound def: "A compound having the nitro group (-NO2) attached to a nitrogen atom." [] synonym: "N-nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35715 [Term] id: CHEBI:25543 name: nitramine def: "Amines substituted at N with a nitro group (a contracted form of N-nitroamines); they are thus amides of nitric acid, and the class is composed of nitramide, O2NNH2, and its derivatives formed by substitution." [] synonym: "nitramines" RELATED [ChEBI:] synonym: "N-nitroamines" RELATED [IUPAC:] synonym: "nitramines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38780 [Term] id: CHEBI:22893 name: bis(hydroxymethyl)nitramine def: "A nitramine that has formula C2H6N2O4." [] synonym: "(nitroimino)dimethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OCN(CO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRZHBAUINPFLED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1812063 "Beilstein Registry Number" xref: UM-BBD:c0644 "UM-BBD compID" is_a: CHEBI:25543 [Term] id: CHEBI:28950 name: N-methyl-N-picrylnitramine alt_id: CHEBI:25542 def: "A nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark." [] synonym: "N-methyl-N-nitro-2,4,6-trinitroaniline" RELATED [ChemIDplus:] synonym: "N-methyl-N-picrylnitramine" EXACT [NIST Chemistry WebBook:] synonym: "2,4,6-trinitrophenyl-N-methylnitramine" RELATED [ChemIDplus:] synonym: "N-methyl-N,2,4,6-tetranitroaniline" RELATED [ChemIDplus:] synonym: "N-methyl-N,2,4,6-tetranitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trinitrophenylmethylnitramine" RELATED [ChemIDplus:] synonym: "N-picryl-N-methylnitramine" RELATED [ChemIDplus:] synonym: "2,4,6-(trinitrophenyl)methylnitroamine" RELATED [ChemIDplus:] synonym: "2,4,6-tetryl" RELATED [ChemIDplus:] synonym: "nitramine" RELATED [ChemIDplus:] synonym: "N-methyl-N,2,4,6-tetranitrobenzenamine" RELATED [ChemIDplus:] synonym: "(trinitrophenyl)methylnitramine" RELATED [NIST Chemistry WebBook:] synonym: "C7H5N5O8" RELATED FORMULA [ChEBI:] synonym: "CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AGUIVNYEYSCPNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:479-45-8 "CAS Registry Number" xref: Wikipedia:Tetryl "Wikipedia" xref: Reaxys:964788 "Reaxys Registry Number" xref: NIST Chemistry WebBook:479-45-8 "CAS Registry Number" relationship: has_role CHEBI:63490 is_a: CHEBI:25543 [Term] id: CHEBI:29273 name: nitramide def: "A nitramine that has formula H2N2O2." [] synonym: "dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "N(NH2)O2" RELATED [IUPAC:] synonym: "amidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitramide" EXACT [IUPAC:] synonym: "nitric amide" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2NH2" RELATED [IUPAC:] synonym: "H2N2O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "H2N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDJOSRHYKHMOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7782-94-7 "CAS Registry Number" xref: UM-BBD:c0649 "UM-BBD compID" is_a: CHEBI:25543 [Term] id: CHEBI:16037 name: 2-nitropropane alt_id: CHEBI:1226 alt_id: CHEBI:19727 alt_id: CHEBI:11632 alt_id: CHEBI:44443 def: "A nitro compound that has formula C3H7NO2." [] synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitropropane" EXACT [KEGG COMPOUND:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:530992 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C02116 "KEGG COMPOUND" xref: KEGG COMPOUND:79-46-9 "CAS Registry Number" xref: ChEBI:c0555 "UM-BBD compID" is_a: CHEBI:35715 relationship: has_role CHEBI:35703 [Term] id: CHEBI:35800 name: nitroso compound def: "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen." [] synonym: "nitroso compounds" RELATED [ChEBI:] is_a: CHEBI:51143 relationship: has_part CHEBI:35801 [Term] id: CHEBI:35803 name: nitrosamine def: "N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant." [] synonym: "nitrosamines" RELATED [ChEBI:] synonym: "N-Nitroso amines" RELATED [IUPAC:] is_a: CHEBI:35800 [Term] id: CHEBI:34873 name: N-nitrosodiethylamine def: "A nitrosamine that has formula C4H10N2O." [] synonym: "N,N-diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N-Nitrosodiethylamine" EXACT [KEGG COMPOUND:] synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "DEN" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethylnitrosamine" RELATED [ChemIDplus:] synonym: "1,1-diethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "Diethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "DANA" RELATED [NIST Chemistry WebBook:] synonym: "NDEA" RELATED [KEGG COMPOUND:] synonym: "C4H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBNQDOYYEUMPFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14422 "KEGG COMPOUND" xref: Beilstein:1744991 "Beilstein Registry Number" xref: ChEMBL:374889 "ChEMBL COMPOUND" xref: KEGG COMPOUND:55-18-5 "CAS Registry Number" xref: ChemIDplus:55-18-5 "CAS Registry Number" xref: NIST Chemistry WebBook:55-18-5 "CAS Registry Number" is_a: CHEBI:35803 relationship: has_role CHEBI:25435 [Term] id: CHEBI:35807 name: N-nitrosodimethylamine alt_id: CHEBI:21778 alt_id: CHEBI:34874 def: "A nitrosamine that has formula C2H6N2O." [] synonym: "Dimethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus:] synonym: "1,1-Dimethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "DMN" RELATED [ChemIDplus:] synonym: "N,N-Dimethylnitrosamine" RELATED [ChemIDplus:] synonym: "N-Nitrosodimethylamine" EXACT [KEGG COMPOUND:] synonym: "Dimethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:290955 "ChEMBL COMPOUND" xref: ChemIDplus:62-75-9 "CAS Registry Number" xref: NIST Chemistry WebBook:62-75-9 "CAS Registry Number" xref: KEGG COMPOUND:62-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C14704 "KEGG COMPOUND" is_a: CHEBI:35803 relationship: has_role CHEBI:25435 [Term] id: CHEBI:50722 name: nitrosoethane alt_id: CHEBI:50721 alt_id: CHEBI:44495 def: "A nitroso compound that has formula C2H5NO." [] synonym: "C2H5NO" RELATED [NIST Chemistry WebBook:] synonym: "nitrosoethane" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROSOETHANE" EXACT [PDBeChem:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "CCN=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IFYCAQIXDKZDTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1519712 "Gmelin Registry Number" xref: NIST Chemistry WebBook:925-91-7 "CAS Registry Number" xref: Beilstein:1734619 "Beilstein Registry Number" xref: ChemIDplus:925-91-7 "CAS Registry Number" xref: PDBeChem:NOE "PDBeChem" is_a: CHEBI:35800 [Term] id: CHEBI:25234 name: 1-methoxy-N-nitrosodiethylamine def: "A nitroso compound that has formula C5H12N2O2." [] synonym: "N-ethyl-1-methoxy-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(N=O)C(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DCUKVUVLSDGDEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61738-03-2 "CAS Registry Number" xref: ChemIDplus:4368978 "Beilstein Registry Number" xref: ChEMBL:374863 "ChEMBL COMPOUND" relationship: has_role CHEBI:25435 is_a: CHEBI:35800 [Term] id: CHEBI:37381 name: nitrogen halide is_a: CHEBI:51143 is_a: CHEBI:37380 [Term] id: CHEBI:30231 name: nitrogen trifluoride def: "A nitrogen halide that has formula F3N." [] synonym: "trifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "[NF3]" RELATED [IUPAC:] synonym: "NF3" RELATED [IUPAC:] synonym: "trifluoroamine" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen fluoride" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroammonia" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "F3N" RELATED FORMULA [ChEBI:] synonym: "FN(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F3N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGCUCJTUSOZKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-54-2 "CAS Registry Number" xref: Gmelin:1551 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-54-2 "CAS Registry Number" is_a: CHEBI:37381 [Term] id: CHEBI:37382 name: nitrogen trichloride def: "A nitrogen halide that has formula Cl3N." [] synonym: "nitrogen trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen chloride" RELATED [ChemIDplus:] synonym: "trichloramine" RELATED [NIST Chemistry WebBook:] synonym: "trichloridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "[NCl3]" RELATED [MolBase:] synonym: "NCl3" RELATED [IUPAC:] synonym: "Agene" RELATED [ChemIDplus:] synonym: "trichloroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3N" RELATED FORMULA [ChEBI:] synonym: "ClN(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl3N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=QEHKBHWEUPXBCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1840 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10025-85-1 "CAS Registry Number" xref: ChemIDplus:10025-85-1 "CAS Registry Number" xref: MolBase:1397 "MolBase" is_a: CHEBI:37381 [Term] id: CHEBI:37383 name: chlorodifluoroamine def: "A nitrogen halide that has formula ClF2N." [] synonym: "chloridodifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorodifluoramine" RELATED [NIST Chemistry WebBook:] synonym: "chlorodifluoroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(difluoro)amine" RELATED [IUPAC:] synonym: "NCl2F" RELATED [IUPAC:] synonym: "chlorodifluoroamine" EXACT [NIST Chemistry WebBook:] synonym: "difluorochloroamine" RELATED [NIST Chemistry WebBook:] synonym: "chlorodifluoroammonia" RELATED [ChemIDplus:] synonym: "nitrogen chloride difluoride" RELATED [NIST Chemistry WebBook:] synonym: "ClF2N" RELATED FORMULA [ChEBI:] synonym: "FN(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF2N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOUHCMXEAFYSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13637-87-1 "CAS Registry Number" xref: ChemIDplus:13637-87-1 "CAS Registry Number" xref: Gmelin:259733 "Gmelin Registry Number" is_a: CHEBI:37381 [Term] id: CHEBI:37390 name: azoxy compound def: "An N-oxide of an azo compound of structure RN=N(+)(O(-))R." [] synonym: "compose azoxyque" RELATED [IUPAC:] synonym: "azoxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 [Term] id: CHEBI:29323 name: methylazoxymethanol alt_id: CHEBI:13273 alt_id: CHEBI:6868 def: "An azoxy compound that has formula C2H6N2O2." [] synonym: "(methyl-ONN-azoxy)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylazoxymethanol" EXACT [KEGG COMPOUND:] synonym: "CH3-N(O)=N-CH2OH" RELATED [KEGG COMPOUND:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJNBRIBHKLJMAG-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02390 "KEGG COMPOUND" xref: KEGG COMPOUND:590-96-5 "CAS Registry Number" is_a: CHEBI:37390 [Term] id: CHEBI:17467 name: 4-(dimethylamino)phenylazoxybenzene alt_id: CHEBI:1772 alt_id: CHEBI:11941 def: "An azoxy compound that has formula C14H15N3O." [] synonym: "N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline" RELATED [ChEBI:] synonym: "1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Dimethylamino)phenylazoxybenzene" EXACT [KEGG COMPOUND:] synonym: "C14H15N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(cc1)\\N=[N+](/[O-])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=AVLLFBZLCFQWSX-ICFOKQHNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04291 "KEGG COMPOUND" is_a: CHEBI:37390 [Term] id: CHEBI:51865 name: azoxybenzene def: "An azoxy compound that has formula C12H10N2O." [] synonym: "1,2-diphenyldiazene 1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "(phenyl-NNO-azoxy)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenyldiazene oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Azoxybenzol" RELATED [ChemIDplus:] synonym: "diphenyldiazene 1-oxide" RELATED [ChemIDplus:] synonym: "azoxybenzide" RELATED [ChemIDplus:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GAUZCKBSTZFWCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:743984 "Beilstein Registry Number" xref: Patent:DE228722 "Patent" xref: NIST Chemistry WebBook:495-48-7 "CAS Registry Number" xref: ChemIDplus:495-48-7 "CAS Registry Number" is_a: CHEBI:37390 [Term] id: CHEBI:51866 name: trans-azoxybenzene def: "An azoxybenzene that has formula C12H10N2O." [] synonym: "[(Z)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "[O-]\\[N+](c1ccccc1)=N/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=GAUZCKBSTZFWCT-YPKPFQOOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:957552 "Beilstein Registry Number" is_a: CHEBI:51865 [Term] id: CHEBI:51868 name: cis-azoxybenzene def: "An azoxybenzene that has formula C12H10N2O." [] synonym: "[(E)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "[O-]\\[N+](c1ccccc1)=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=GAUZCKBSTZFWCT-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1841836 "Beilstein Registry Number" xref: ChEMBL:966805 "ChEMBL COMPOUND" is_a: CHEBI:51865 [Term] id: CHEBI:24709 name: hydroxylamines def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives." [] is_a: CHEBI:51143 [Term] id: CHEBI:50882 name: nitride synonym: "nitrides" RELATED [ChEBI:] is_a: CHEBI:51143 [Term] id: CHEBI:50883 name: boron nitride def: "A nitride that has formula BN." [] synonym: "boron nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "[BN]" RELATED [MolBase:] synonym: "nitrure de bore" RELATED [ChEBI:] synonym: "Elbor" RELATED [ChemIDplus:] synonym: "Bornitrid" RELATED [ChEBI:] synonym: "nitruro de boro" RELATED [ChEBI:] synonym: "BN" RELATED FORMULA [ChEBI:] synonym: "B#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BN/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZNSFCLAULLKQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1645 "MolBase" xref: NIST Chemistry WebBook:10043-11-5 "CAS Registry Number" xref: ChemIDplus:10043-11-5 "CAS Registry Number" xref: Gmelin:216 "Gmelin Registry Number" is_a: CHEBI:50882 [Term] id: CHEBI:50872 name: boron nitride nanotube def: "A nanotube consisting of boron nitride." [] synonym: "BN nanotube" RELATED [ChEBI:] synonym: "BNNT" RELATED [ChEBI:] synonym: "BN" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:50883 [Term] id: CHEBI:50884 name: aluminium nitride def: "A nitride that has formula AlN." [] synonym: "aluminum nitride" RELATED [NIST Chemistry WebBook:] synonym: "AlN" RELATED FORMULA [ChEBI:] synonym: "N#[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.N" RELATED InChI [ChEBI:] synonym: "InChIKey=PIGFYZPCRLYGLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13611 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24304-00-5 "CAS Registry Number" xref: ChemIDplus:24304-00-5 "CAS Registry Number" is_a: CHEBI:50882 [Term] id: CHEBI:50878 name: aluminium nitride nanotube def: "A nanotube consisting of aluminium nitride." [] synonym: "AlN nanotube" RELATED [ChEBI:] synonym: "aluminum nitride nanotube" RELATED [ChEBI:] synonym: "AlN" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:50884 [Term] id: CHEBI:37756 name: disulfur dinitride def: "An inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30degreeC." [] synonym: "disulfur dinitride" EXACT [NIST Chemistry WebBook:] synonym: "N2S2" RELATED FORMULA [ChEBI:] synonym: "S1N=S=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2S2/c1-3-2-4-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGFWWXXKPBDJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Disulfur_dinitride "Wikipedia" xref: ChemIDplus:25474-92-4 "CAS Registry Number" xref: CiteXplore:19082089 "PubMed citation" xref: NIST Chemistry WebBook:25474-92-4 "CAS Registry Number" xref: CiteXplore:21528874 "PubMed citation" is_a: CHEBI:33596 is_a: CHEBI:26835 is_a: CHEBI:50882 [Term] id: CHEBI:26082 name: phosphorus molecular entity synonym: "phosphorus molecular entities" RELATED [ChEBI:] is_a: CHEBI:33302 relationship: has_part CHEBI:28659 [Term] id: CHEBI:35883 name: phosphine def: "Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane." [] synonym: "fosfinas" RELATED [IUPAC:] synonym: "phosphines" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphines" RELATED [ChEBI:] xref: CiteXplore:21399776 "PubMed citation" xref: CiteXplore:21854058 "PubMed citation" xref: CiteXplore:14629181 "PubMed citation" xref: CiteXplore:21241104 "PubMed citation" xref: CiteXplore:21714575 "PubMed citation" xref: CiteXplore:21957974 "PubMed citation" xref: CiteXplore:21699183 "PubMed citation" is_a: CHEBI:26082 relationship: has_role CHEBI:35223 [Term] id: CHEBI:35884 name: primary phosphine def: "A compound derived from phosphane by substituting one hydrogen atom by a hydrocarbyl group." [] synonym: "phospnines primaires" RELATED [IUPAC:] synonym: "fosfinas primarias" RELATED [IUPAC:] synonym: "fosfina primaria" RELATED [IUPAC:] synonym: "primary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:35889 name: ethylphosphine def: "A primary phosphine that has formula C2H7P." [] synonym: "Ethylphosphin" RELATED [ChEBI:] synonym: "ethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "EtPH2" RELATED [ChEBI:] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "CCP" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7P/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLHMVTORNNQCRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730750 "Beilstein Registry Number" xref: NIST Chemistry WebBook:593-68-0 "CAS Registry Number" xref: ChemIDplus:593-68-0 "CAS Registry Number" xref: Gmelin:49122 "Gmelin Registry Number" is_a: CHEBI:35884 [Term] id: CHEBI:35891 name: propylphosphine def: "A primary phosphine that has formula C3H9P." [] synonym: "PrPH2" RELATED [ChEBI:] synonym: "n-propylphosphine" RELATED [Patent:] synonym: "propylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9P" RELATED FORMULA [ChEBI:] synonym: "CCCP" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9P/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNOBHPBYUHDMQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1730775 "Beilstein Registry Number" xref: Patent:US4721683 "Patent" xref: Patent:CA1320105 "Patent" is_a: CHEBI:35884 [Term] id: CHEBI:35885 name: secondary phosphine def: "A compound derived from phosphane by substituting two hydrogen atoms by hydrocarbyl groups." [] synonym: "phosphines secondaires" RELATED [IUPAC:] synonym: "fosfinas secundarias" RELATED [IUPAC:] synonym: "fosfina secundaria" RELATED [IUPAC:] synonym: "secondary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:35888 name: dimethylphosphine def: "A secondary phosphine that has formula C2H7P." [] synonym: "dimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)2PH" RELATED [NIST Chemistry WebBook:] synonym: "dimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "Me2PH" RELATED [ChEBI:] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "[H]P(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7P/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:676-59-5 "CAS Registry Number" xref: ChemIDplus:676-59-5 "CAS Registry Number" is_a: CHEBI:35885 [Term] id: CHEBI:35886 name: tertiary phosphine def: "A compound derived from phosphane by substituting three hydrogen atoms by hydrocarbyl groups." [] synonym: "fosfinas terciarias" RELATED [IUPAC:] synonym: "fosfina terciaria" RELATED [IUPAC:] synonym: "tertiary phosphines" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphines tertiaires" RELATED [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:39971 name: triethylphosphine alt_id: CHEBI:39962 alt_id: CHEBI:30383 def: "A tertiary phosphine that has formula C6H15P." [] synonym: "TRIETHYLPHOSPHANE" RELATED [PDBeChem:] synonym: "triethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "triethylphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "PEt3" RELATED [ChEBI:] synonym: "triethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "triethyl phosphine" RELATED [ChemIDplus:] synonym: "C6H15P" RELATED FORMULA [ChEBI:] synonym: "CCP(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RXJKFRMDXUJTEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:3EP "PDBeChem" xref: ChemIDplus:554-70-1 "CAS Registry Number" xref: Gmelin:2485 "Gmelin Registry Number" xref: NIST Chemistry WebBook:554-70-1 "CAS Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:30671 name: dimethyl(phenyl)phosphine def: "A tertiary phosphine that has formula C8H11P." [] synonym: "Me2PPh" RELATED [IUPAC:] synonym: "dimethylphenylphosphine" RELATED [NIST Chemistry WebBook:] synonym: "[PMe2Ph]" RELATED [IUPAC:] synonym: "dimethyl(phenyl)phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11P" RELATED FORMULA [ChEBI:] synonym: "CP(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HASCQPSFPAKVEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:672-66-2 "CAS Registry Number" xref: Gmelin:3484 "Gmelin Registry Number" xref: Beilstein:742064 "Beilstein Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:35890 name: trimethylphosphine def: "A tertiary phosphine that has formula C3H9P." [] synonym: "Me3P" RELATED [ChEBI:] synonym: "trimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "trimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PMe3" RELATED [ChEBI:] synonym: "trimethylphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethyl phosphine" RELATED [ChemIDplus:] synonym: "(CH3)3P" RELATED [NIST Chemistry WebBook:] synonym: "C3H9P" RELATED FORMULA [ChEBI:] synonym: "CP(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9P/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:594-09-2 "CAS Registry Number" xref: ChemIDplus:594-09-2 "CAS Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:35892 name: phosphoranes def: "lambda(5)-phosphane and its hydrocarbyl derivatives. By extension the term also applies to phosphonium ylides." [] synonym: "phosphoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26082 [Term] id: CHEBI:36360 name: phosphorus oxoacids and derivatives is_a: CHEBI:26082 [Term] id: CHEBI:26044 name: phosphinic acids is_a: CHEBI:36360 [Term] id: CHEBI:23814 name: dimethylphosphinic acid def: "A phosphinic acid that has formula C2H7O2P." [] synonym: "dimethylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7O2P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=GOJNABIZVJCYFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0691 "UM-BBD compID" xref: Beilstein:1736964 "Beilstein Registry Number" xref: ChemIDplus:3283-12-3 "CAS Registry Number" xref: Gmelin:277809 "Gmelin Registry Number" is_a: CHEBI:26044 [Term] id: CHEBI:37832 name: diphenylphosphinic acid def: "A phosphinic acid that has formula C12H11O2P." [] synonym: "Hydroxydiphenylphosphine oxide" RELATED [ChemIDplus:] synonym: "diphenylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11O2P" RELATED FORMULA [ChemIDplus:] synonym: "OP(=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=BEQVQKJCLJBTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:2804567 "Beilstein Registry Number" xref: ChemIDplus:1707-03-5 "CAS Registry Number" is_a: CHEBI:26044 [Term] id: CHEBI:52136 name: phosphinothricin alt_id: CHEBI:8139 alt_id: CHEBI:45066 def: "A phosphinic acid that has formula C5H12NO4P." [] synonym: "3-Amino-3-carboxypropylmethylphosphinic acid" RELATED [ChemIDplus:] synonym: "glufosinate" RELATED [ChemIDplus:] synonym: "DL-2-Amino-4-(methylphosphino)butanoic acid" RELATED [ChemIDplus:] synonym: "2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphinothricin" EXACT [KEGG COMPOUND:] synonym: "2-Amino-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [KEGG COMPOUND:] synonym: "PHOSPHINOTHRICIN" EXACT [PDBeChem:] synonym: "C5H12NO4P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJOBQBIJHVGMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51276-47-2 "CAS Registry Number" xref: Beilstein:2209267 "Beilstein Registry Number" xref: ChEMBL:585932 "ChEMBL COMPOUND" xref: KEGG COMPOUND:51276-47-2 "CAS Registry Number" xref: KEGG COMPOUND:C05042 "KEGG COMPOUND" xref: PDBeChem:PPQ "PDBeChem" is_a: CHEBI:26044 relationship: has_role CHEBI:24527 relationship: is_conjugate_acid_of CHEBI:58882 [Term] id: CHEBI:26069 name: phosphonic acids def: "HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives." [] synonym: "phosphonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36360 [Term] id: CHEBI:52741 name: (2-chloroethyl)phosphonic acid def: "A phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom." [] synonym: "Ethephon" RELATED BRAND_NAME [SUBMITTER:] synonym: "2-Chloraethyl-phosphonsaeure" RELATED [ChemIDplus:] synonym: "2-Cepa" RELATED [ChemIDplus:] synonym: "(2-chloroethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroethylphosphonic acid" RELATED [ChemIDplus:] synonym: "2-Chloroethanephosphonic acid" RELATED [ChemIDplus:] synonym: "Acide chloro-2-ethyl-phosphonique" RELATED [ChemIDplus:] synonym: "C2H6ClO3P" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=UDPGUMQDCGORJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16672-87-0 "CAS Registry Number" xref: Beilstein:1751208 "Beilstein Registry Number" xref: ChEMBL:1336045 "ChEMBL COMPOUND" xref: ChemIDplus:16672-87-0 "CAS Registry Number" xref: Gmelin:745885 "Gmelin Registry Number" is_a: CHEBI:26069 relationship: has_role CHEBI:26155 [Term] id: CHEBI:219815 name: 4-[(2-aminophenyl)thio]butylphosphonic acid alt_id: CHEBI:44527 def: "A phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties." [] synonym: "4-(2-aminophenylthio)-butylphosphonic acid" RELATED [ChEBI:] synonym: "{4-[(2-aminophenyl)sulfanyl]butyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16NO3PS" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1SCCCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=POZPBCXLYRZUTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US5635449 "Patent" xref: ChEMBL:10476857 "PubMed citation" xref: Reaxys:8326041 "Reaxys Registry Number" is_a: CHEBI:26069 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:60688 [Term] id: CHEBI:63625 name: tenofovir (anhydrous) def: "A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection." [] synonym: "tenofovir (anh.)" RELATED [ChEBI:] synonym: "({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "anh. tenofovir" RELATED [ChEBI:] synonym: "(R)-PMPA" RELATED [ChEBI:] synonym: "anhydrous tenofovir" RELATED [ChEBI:] synonym: "tenofovir" RELATED INN [ChemIDplus:] synonym: "C9H14N5O4P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGOIRFVFHAKUTI-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:147127-20-6 "CAS Registry Number" xref: Reaxys:7415378 "Reaxys Registry Number" xref: Wikipedia:Tenofovir "Wikipedia" xref: DrugBank:DB00300 "DrugBank" xref: KEGG DRUG:D06074 "KEGG DRUG" is_a: CHEBI:26069 relationship: has_role CHEBI:53756 relationship: has_role CHEBI:36044 [Term] id: CHEBI:37349 name: phosphorus oxide synonym: "phosphorus oxides" RELATED [ChEBI:] synonym: "oxides of phosphorus" RELATED [ChEBI:] is_a: CHEBI:26082 [Term] id: CHEBI:37372 name: tetraphosphorus hexaoxide def: "A phosphorus oxide that has formula O6P4." [] synonym: "Phosphortrioxid" RELATED [ChEBI:] synonym: "tetraphosphorus hexaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus oxide" RELATED [NIST Chemistry WebBook:] synonym: "P4O6" RELATED [IUPAC:] synonym: "(P2O3)2" RELATED [ChEBI:] synonym: "Phosphor(III)-oxid" RELATED [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) oxide" RELATED [IUPAC:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane" RELATED [NIST Chemistry WebBook:] synonym: "O6P4" RELATED FORMULA [ChEBI:] synonym: "o1p2op3op1op(o2)o3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9" RELATED InChI [ChEBI:] synonym: "InChIKey=VSAISIQCTGDGPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12440-00-5 "CAS Registry Number" xref: Gmelin:26856 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10248-58-5 "CAS Registry Number" xref: Wikipedia:Phosphorus_trioxide "Wikipedia" xref: ChemIDplus:12440-00-5 "CAS Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:37376 name: tetraphosphorus decaoxide def: "A phosphorus oxide that has formula O10P4." [] synonym: "phosphoric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "P4O10" RELATED [IUPAC:] synonym: "tetraphosphorus decaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane 1,3,5,7-tetraoxide" RELATED [ChEBI:] synonym: "phosphorus(V) oxide" RELATED [IUPAC:] synonym: "phosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorpentoxid" RELATED [ChEBI:] synonym: "Phosphor(V)-oxid" RELATED [ChEBI:] synonym: "(P2O5)2" RELATED [NIST Chemistry WebBook:] synonym: "O10P4" RELATED FORMULA [ChEBI:] synonym: "O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12" RELATED InChI [ChEBI:] synonym: "InChIKey=DLYUQMMRRRQYAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4221 "Gmelin Registry Number" xref: ChemIDplus:16752-60-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16752-60-6 "CAS Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:33124 name: oxidophosphorus(1+) def: "A phosphorus oxide that has formula OP." [] synonym: "oxidophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO(+)" RELATED [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "[O+]#P" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OP/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWAFMGZRZPLCGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48948 "Gmelin Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:50536 name: phosphorus coordination entity synonym: "phosphorus coordination entity" EXACT [ChEBI:] synonym: "phosphorus coordination entities" RELATED [ChEBI:] synonym: "phosphorus coordination compounds" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:26082 [Term] id: CHEBI:37378 name: phosphorus halide synonym: "phosphorus halides" RELATED [ChEBI:] synonym: "phosphorus halide" EXACT [ChEBI:] is_a: CHEBI:37380 is_a: CHEBI:50536 [Term] id: CHEBI:30335 name: phosphorus pentachloride def: "A phosphorus halide that has formula Cl5P." [] synonym: "pentachloro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "[PCl5]" RELATED [MolBase:] synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "PCl5" RELATED [ChEBI:] synonym: "Cl5P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=UHZYTMXLRWXGPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2622 "Gmelin Registry Number" xref: ChEMBL:989677 "ChEMBL COMPOUND" xref: MolBase:469 "MolBase" xref: NIST Chemistry WebBook:10026-13-8 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30202 name: phosphorus pentafluoride def: "A phosphorus halide that has formula F5P." [] synonym: "phosphorus(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[PF5]" RELATED [IUPAC:] synonym: "PF5" RELATED [IUPAC:] synonym: "F5P" RELATED FORMULA [ChEBI:] synonym: "FP(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=OBCUTHMOOONNBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7647-19-0 "CAS Registry Number" xref: Gmelin:2397 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7647-19-0 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30205 name: phosphorus trifluoride def: "A phosphorus halide that has formula F3P." [] synonym: "trifluorophosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[PF3]" RELATED [MolBase:] synonym: "PF3" RELATED [IUPAC:] synonym: "phosphorus trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "F3P" RELATED FORMULA [ChEBI:] synonym: "FP(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F3P/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKFBZNUBXWCCHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-55-3 "CAS Registry Number" xref: Gmelin:1632 "Gmelin Registry Number" xref: MolBase:466 "MolBase" xref: NIST Chemistry WebBook:7783-55-3 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30334 name: phosphorus trichloride def: "A phosphorus halide that has formula Cl3P." [] synonym: "phosphorus(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "PCl3" RELATED [IUPAC:] synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[PCl3]" RELATED [MolBase:] synonym: "Cl3P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl3P/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAIAAWCVCHQXDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1869 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7719-12-2 "CAS Registry Number" xref: MolBase:358 "MolBase" is_a: CHEBI:37378 [Term] id: CHEBI:30203 name: tetrafluorophosphate(1-) def: "A phosphorus halide that has formula F4P." [] synonym: "tetrafluorophosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[PF4](-)" RELATED [ChEBI:] synonym: "tetrafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PF4(-)" RELATED [IUPAC:] synonym: "PF4-" RELATED [NIST Chemistry WebBook:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4P/c1-5(2,3)4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAKJPRUKTVKWNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:323688 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25443-47-4 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30201 name: hexafluorophosphate(1-) def: "A phosphorus halide that has formula F6P." [] synonym: "hexafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PF6(-)" RELATED [IUPAC:] synonym: "[PF6](-)" RELATED [IUPAC:] synonym: "hexafluoro-lambda(5)-phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "F6P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6P/c1-7(2,3,4,5)6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLCJWAZJINEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:403349 "ChEMBL COMPOUND" xref: Gmelin:2704 "Gmelin Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30336 name: phosphoryl trichloride def: "A phosphorus coordination entity that has formula Cl3OP." [] synonym: "Phosphorylchlorid" RELATED [ChEBI:] synonym: "phosphorus trichloride oxide" RELATED [IUPAC:] synonym: "[PCl3O]" RELATED [IUPAC:] synonym: "Phosphortrichloridoxid" RELATED [ChEBI:] synonym: "Phosphoroxychlorid" RELATED [ChEBI:] synonym: "phosphorus oxychloride" RELATED [NIST Chemistry WebBook:] synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "POCl3" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric trichloride" RELATED [NIST Chemistry WebBook:] synonym: "phosphoryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(V) trichloride oxide" RELATED [NIST Chemistry WebBook:] synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trichlorure de phosphoryle" RELATED [ChEBI:] synonym: "Phosphoroxidchlorid" RELATED [ChEBI:] synonym: "Cl3OP" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl3OP/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=XHXFXVLFKHQFAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:472 "MolBase" xref: Gmelin:2272 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10025-87-3 "CAS Registry Number" is_a: CHEBI:50536 [Term] id: CHEBI:22632 name: arsenic molecular entity synonym: "arsenic molecular entities" RELATED [ChEBI:] synonym: "arsenic molecular entity" EXACT [ChEBI:] synonym: "arsenic compounds" RELATED [ChEBI:] is_a: CHEBI:33302 relationship: has_part CHEBI:27563 [Term] id: CHEBI:22637 name: arsine def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." [] synonym: "arsine" EXACT IUPAC_NAME [IUPAC:] synonym: "arsines" RELATED [ChEBI:] synonym: "arsines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:33406 name: organoarsenic compound synonym: "organoarsenic compounds" RELATED [ChEBI:] synonym: "organoarsenic compound" EXACT [ChEBI:] is_a: CHEBI:22632 [Term] id: CHEBI:25276 name: methylarsinous acid is_a: CHEBI:33406 [Term] id: CHEBI:23808 name: dimethylarsinous acid def: "A methylarsinous acid that has formula C2H7AsO." [] synonym: "dimethylarsinous acid" EXACT [ChEBI:] synonym: "[As(CH3)2(OH)]" RELATED [ChEBI:] synonym: "Me2AsOH" RELATED [ChEBI:] synonym: "dimethylarsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VDEGQTCMQUFPFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:c0773 "UM-BBD compID" xref: Beilstein:1730818 "Beilstein Registry Number" is_a: CHEBI:25276 [Term] id: CHEBI:30628 name: 1,2-phenylenebis(dimethylarsane) def: "An organoarsenic compound that has formula C10H16As2." [] synonym: "benzene-1,2-diylbis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "diars" RELATED [IUPAC:] synonym: "o-phenylenebis(dimethylarsine)" RELATED [IUPAC:] synonym: "1,2-phenylenebis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-phenylenebis(dimethylarsine)" RELATED [IUPAC:] synonym: "2-Phenylene-bis-dimethylarsine" RELATED [ChemIDplus:] synonym: "C10H16As2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)c1ccccc1[As](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUBWRAMPQVYBRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13246-32-7 "CAS Registry Number" xref: Gmelin:3780 "Gmelin Registry Number" xref: Beilstein:2937031 "Beilstein Registry Number" is_a: CHEBI:33406 [Term] id: CHEBI:50956 name: organoarsonic acid anion synonym: "organoarsonic acid anions" RELATED [ChEBI:] is_a: CHEBI:33406 [Term] id: CHEBI:16005 name: methylarsonate(2-) alt_id: CHEBI:25277 alt_id: CHEBI:14596 def: "An organoarsonic acid anion that has formula CH3AsO3." [] synonym: "MeAsO3(2-)" RELATED [ChEBI:] synonym: "[As(CH3)O3](2-)" RELATED [ChEBI:] synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324080 "Gmelin Registry Number" xref: ChEBI:C07294 "KEGG COMPOUND" xref: ChEBI:c0752 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:33409 is_a: CHEBI:50956 [Term] id: CHEBI:36048 name: arsanilate(1-) def: "The conjugate base of arsenilic acid." [] synonym: "hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7AsNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327879 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:49477 is_a: CHEBI:50956 [Term] id: CHEBI:33409 name: methylarsonate(1-) def: "An organoarsonic acid anion that has formula CH4AsO3." [] synonym: "[As(CH3)O2(OH)](-)" RELATED [ChEBI:] synonym: "MeAsO2(OH)(-)" RELATED [ChEBI:] synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16005 relationship: is_conjugate_base_of CHEBI:29852 is_a: CHEBI:50956 [Term] id: CHEBI:64449 name: phenylarsonate(1-) def: "The organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid." [] synonym: "hydrogen phenylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6AsO3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVKZSFMYNWRPJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3942088 "Reaxys Registry Number" xref: Reaxys:67303-65-5 "CAS Registry Number" is_a: CHEBI:50956 relationship: is_conjugate_base_of CHEBI:29851 [Term] id: CHEBI:50957 name: organoarsonic acid salt is_a: CHEBI:33406 [Term] id: CHEBI:50952 name: arsphenamine trimer def: "An organoarsenic compound that has formula C18H18As3N3O3." [] synonym: "4,4',4''-triarsirane-1,2,3-triyltris(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18As3N3O3" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18As3N3O3/c22-13-7-10(1-4-16(13)25)19-20(11-2-5-17(26)14(23)8-11)21(19)12-3-6-18(27)15(24)9-12/h1-9,25-27H,22-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ONVRGHLGSHUFDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33406 [Term] id: CHEBI:50951 name: arsphenamine pentamer def: "An organoarsenic compound that has formula C30H30As5N5O5." [] synonym: "4,4',4'',4''',4''''-pentarsolane-1,2,3,4,5-pentaylpentakis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H30As5N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(ccc1O)[As]1[As]([As]([As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H30As5N5O5/c36-21-11-16(1-6-26(21)41)31-32(17-2-7-27(42)22(37)12-17)34(19-4-9-29(44)24(39)14-19)35(20-5-10-30(45)25(40)15-20)33(31)18-3-8-28(43)23(38)13-18/h1-15,41-45H,36-40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKDVYBBXPCCURL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33406 [Term] id: CHEBI:35840 name: arsoranes def: "lambda(5)-arsane and its hydrocarbyl derivatives. By extension the term also applies to arsonium ylides." [] synonym: "arsoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:35843 name: arsine oxides def: "H3As=O and its hydrocarbyl derivatives." [] synonym: "arsine oxides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:35844 name: arsine oxide def: "A member of the arsine oxides that has formula AsH3O." [] synonym: "arsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3As=O" RELATED [IUPAC:] synonym: "arsine oxide" EXACT [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXKRDMQZBMZKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1472251 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31219-53-1 "CAS Registry Number" is_a: CHEBI:35843 [Term] id: CHEBI:30277 name: arsinoyl group synonym: "oxo-lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-AsH2O" RELATED [IUPAC:] synonym: "arsinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35844 is_a: CHEBI:24433 [Term] id: CHEBI:27131 name: trimethylarsine oxide def: "An arsine oxide that has formula C3H9AsO." [] synonym: "trimethylarsine oxide" EXACT [UM-BBD:] synonym: "trimethylarsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH3)3As=O" RELATED [IUPAC:] synonym: "C3H9AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWOWJQPAYGEFFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1734788 "Beilstein Registry Number" xref: ChEBI:c0754 "UM-BBD compID" xref: NIST Chemistry WebBook:4964-14-1 "CAS Registry Number" xref: ChemIDplus:4964-14-1 "CAS Registry Number" xref: Gmelin:164299 "Gmelin Registry Number" is_a: CHEBI:35843 [Term] id: CHEBI:50527 name: arsenic oxide synonym: "arsenic oxides" RELATED [ChEBI:] is_a: CHEBI:22632 [Term] id: CHEBI:30621 name: diarsenic trioxide def: "An arsenic oxide that has formula As4O6." [] synonym: "Acide arsenieux" RELATED [ChemIDplus:] synonym: "White arsenic" RELATED [ChemIDplus:] synonym: "Arsenic trioxide" RELATED [ChemIDplus:] synonym: "As2O3" RELATED [IUPAC:] synonym: "Anhydride arsenieux" RELATED [ChemIDplus:] synonym: "tricyclo[3.3.1.1(3,7)]tetraarsoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenous oxide anhydride" RELATED [ChemIDplus:] synonym: "diarsenic trioxide" EXACT [IUPAC:] synonym: "Arsenigen saure" RELATED [ChemIDplus:] synonym: "Arsenic blanc" RELATED [ChemIDplus:] synonym: "arsenic(III) oxide" RELATED [IUPAC:] synonym: "Diarsenic oxide" RELATED [NIST Chemistry WebBook:] synonym: "Arsenous oxide" RELATED [ChemIDplus:] synonym: "As4O6" RELATED FORMULA [ChEBI:] synonym: "O1[As]2O[As]3O[As]1O[As](O2)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KTTMEOWBIWLMSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:35185 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1327-53-3 "CAS Registry Number" xref: KEGG DRUG:D02106 "KEGG DRUG" xref: ChemIDplus:1327-53-3 "CAS Registry Number" xref: DrugBank:DB01169 "DrugBank" xref: Reaxys:16502683 "Reaxys Registry Number" xref: Wikipedia:Arsenic_trioxide "Wikipedia" relationship: has_role CHEBI:24852 is_a: CHEBI:50527 relationship: has_role CHEBI:35610 [Term] id: CHEBI:50954 name: diarsenes def: "Compounds with structure RAs=AsR." [] is_a: CHEBI:22632 [Term] id: CHEBI:50953 name: 4,4'-diarsene-1,2-diylbis(2-aminophenol) def: "A diarsene that has formula C12H12As2N2O2." [] synonym: "4,4'-diarsene-1,2-diylbis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12As2N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:333676 "Gmelin Registry Number" is_a: CHEBI:50954 relationship: is_conjugate_base_of CHEBI:50958 [Term] id: CHEBI:50958 name: 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium) def: "A diarsene that has formula C12H14As2N2O2." [] synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14As2N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2/p+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:] is_a: CHEBI:50954 relationship: is_conjugate_acid_of CHEBI:50953 [Term] id: CHEBI:59651 name: arseno-mycothiol def: "The dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid." [] synonym: "arsenomycothiol" RELATED [ChEBI:] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsono-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H31AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19286650 "PubMed citation" is_a: CHEBI:22632 relationship: is_conjugate_acid_of CHEBI:59653 [Term] id: CHEBI:63952 name: arsenic trichloride def: "A arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents." [] synonym: "Caustic arsenic chloride" RELATED [ChemIDplus:] synonym: "Arsenic chloride" RELATED [ChemIDplus:] synonym: "AsCl3" RELATED [NIST Chemistry WebBook:] synonym: "Arsenious chloride" RELATED [ChemIDplus:] synonym: "Arsenic butter" RELATED [ChemIDplus:] synonym: "arsenous chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trichlorure d'arsenic" RELATED [ChemIDplus:] synonym: "Arsenic(III) trichloride" RELATED [ChemIDplus:] synonym: "Caustic oil of arsenic" RELATED [ChemIDplus:] synonym: "Arsenic(III) chloride" RELATED [ChemIDplus:] synonym: "Chlorure d'arsenic" RELATED [ChemIDplus:] synonym: "Trichloroarsine" RELATED [ChemIDplus:] synonym: "Butter of arsenic" RELATED [ChemIDplus:] synonym: "Chlorure arsenieux" RELATED [ChemIDplus:] synonym: "Arsenous trichloride" RELATED [ChemIDplus:] synonym: "AsCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[As](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsCl3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=OEYOHULQRFXULB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19071824 "PubMed citation" xref: CiteXplore:20306073 "PubMed citation" xref: NIST Chemistry WebBook:7784-34-1 "CAS Registry Number" xref: Reaxys:3903069 "Reaxys Registry Number" xref: CiteXplore:936786 "PubMed citation" xref: CiteXplore:4475013 "PubMed citation" xref: Wikipedia:Arsenic_trichloride "Wikipedia" xref: ChemIDplus:7784-34-1 "CAS Registry Number" is_a: CHEBI:22632 is_a: CHEBI:37380 relationship: has_role CHEBI:50902 [Term] id: CHEBI:36919 name: antimony molecular entity synonym: "antimony compounds" RELATED [ChEBI:] synonym: "antimony molecular entity" EXACT [ChEBI:] synonym: "antimony molecular entities" RELATED [ChEBI:] is_a: CHEBI:33302 relationship: has_part CHEBI:30513 [Term] id: CHEBI:36922 name: elemental antimony is_a: CHEBI:36919 [Term] id: CHEBI:30303 name: diantimony def: "An elemental antimony that has formula Sb2." [] synonym: "Sb2" RELATED [ChEBI:] synonym: "diantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb#Sb" RELATED [ChEBI:] synonym: "Sb2" RELATED FORMULA [ChEBI:] synonym: "[Sb]#[Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Sb" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOBERCRSABHOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1519508 "Gmelin Registry Number" is_a: CHEBI:36922 [Term] id: CHEBI:30304 name: antimony(0) synonym: "Sbn" RELATED [IUPAC:] synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb(0)" RELATED [ChEBI:] synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimony, metallic" RELATED [ChemIDplus:] synonym: "Stibium metallicum" RELATED [ChemIDplus:] synonym: "Sb" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-36-0 "CAS Registry Number" xref: Gmelin:16305 "Gmelin Registry Number" is_a: CHEBI:36922 [Term] id: CHEBI:52624 name: antimony-121 atom def: "The stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2." [] synonym: "antimony-121" EXACT IUPAC_NAME [IUPAC:] synonym: "(121)51Sb" RELATED [IUPAC:] synonym: "antimony-121" RELATED [ChEBI:] synonym: "(121)Sb" RELATED [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[121Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30304 is_a: CHEBI:30513 [Term] id: CHEBI:52626 name: antimony-123 atom def: "The stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(123)51Sb" RELATED [IUPAC:] synonym: "antimony-123" RELATED [ChEBI:] synonym: "antimony-123" EXACT IUPAC_NAME [IUPAC:] synonym: "(123)Sb" RELATED [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[123Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30304 is_a: CHEBI:30513 [Term] id: CHEBI:38939 name: antimony sodium thioglycollate def: "An antimony molecular entity that has formula C4H4NaO4S2Sb." [] synonym: "sodium [(5-oxo-1,3,2-oxathiastibolan-2-yl)thio]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony sodium thioacetate" RELATED [ChemIDplus:] synonym: "antimony sodium thioglycollate" EXACT [ChemIDplus:] synonym: "((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "C4H4NaO4S2Sb" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNQDJJWKSXPRU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:539-54-8 "CAS Registry Number" is_a: CHEBI:36919 relationship: has_role CHEBI:38941 [Term] id: CHEBI:50007 name: antimony coordination entity synonym: "antimony coordination entities" RELATED [ChEBI:] synonym: "antimony coordination compounds" RELATED [ChEBI:] synonym: "antimony coordination entity" EXACT [ChEBI:] is_a: CHEBI:36919 [Term] id: CHEBI:50002 name: undecafluorodiantimonate(1-) def: "An antimony coordination entity that has formula F11Sb2." [] synonym: "[Sb2F11](-)" RELATED [IUPAC:] synonym: "undecafluorodiantimonate(V)" RELATED [ChEBI:] synonym: "[(SbF5)2(mu-F)](-)" RELATED [IUPAC:] synonym: "[F5Sb-F-SbF5](-)" RELATED [ChEBI:] synonym: "mu-fluorido-bis(pentafluoridoantimonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F11Sb2" RELATED FORMULA [ChEBI:] synonym: "F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10" RELATED InChI [ChEBI:] synonym: "InChIKey=JRDMQOXNRIWIBJ-UHFFFAOYSA-D" RELATED InChIKey [ChEBI:] xref: Gmelin:306428 "Gmelin Registry Number" is_a: CHEBI:50007 [Term] id: CHEBI:31224 name: disodium bis[mu-tartrato(4-)]diantimonate(2-) def: "An antimony coordination entity that has formula C8H4Na2O12Sb2." [] synonym: "antimony sodium tartrate" RELATED [ChemIDplus:] synonym: "diantimony ditartrate disodium" RELATED [ChemIDplus:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumantimonyltartrat" RELATED [ChemIDplus:] synonym: "antimonyl sodium tartrate" RELATED [ChemIDplus:] synonym: "Stibnal" RELATED [ChEBI:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" RELATED [IUPAC:] synonym: "sodium tartar emetic" RELATED [ChemIDplus:] synonym: "C8H4Na2O12Sb2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UZVPADYOEPQJSP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2126025 "Gmelin Registry Number" xref: ChemIDplus:34521-09-0 "CAS Registry Number" xref: KEGG DRUG:D01503 "KEGG DRUG" relationship: has_role CHEBI:38941 is_a: CHEBI:50007 [Term] id: CHEBI:37196 name: bismuth molecular entity synonym: "bismuth molecular entities" RELATED [ChEBI:] synonym: "bismuth molecular entity" EXACT [ChEBI:] synonym: "bismuth compounds" RELATED [ChEBI:] is_a: CHEBI:33302 relationship: has_part CHEBI:33301 [Term] id: CHEBI:37200 name: organobismuth compound def: "An organobismuth compound is formally a compound containing at least one carbon-bismuth bond." [] synonym: "organobismuth compound" EXACT [ChEBI:] synonym: "organobismuth compounds" RELATED [ChEBI:] is_a: CHEBI:37196 [Term] id: CHEBI:37384 name: bismuth coordination entity synonym: "bismuth coordination entities" RELATED [ChEBI:] synonym: "bismuth coordination compounds" RELATED [ChEBI:] synonym: "bismuth coordination entity" EXACT [ChEBI:] is_a: CHEBI:37196 is_a: CHEBI:36562 [Term] id: CHEBI:31292 name: bismuth subgallate def: "A bismuth coordination entity that has formula C7H5BiO6." [] synonym: "Dermatol" RELATED [KEGG DRUG:] synonym: "Wismutgallathydroxid" RELATED [ChemIDplus:] synonym: "basisches Wismutgallat" RELATED [ChemIDplus:] synonym: "basic bismuth 3,4,5-trihydroxybenzoate" RELATED [ChemIDplus:] synonym: "gallic acid bismuth basic salt" RELATED [ChemIDplus:] synonym: "2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth subgallate" EXACT [ChemIDplus:] synonym: "C7H5BiO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAONZGLTYYUPCT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:99-26-3 "CAS Registry Number" xref: ChEMBL:1115985 "ChEMBL COMPOUND" xref: KEGG DRUG:D01398 "KEGG DRUG" xref: ChemIDplus:99-26-3 "CAS Registry Number" is_a: CHEBI:37384 [Term] id: CHEBI:261649 name: bismuth subsalicylate alt_id: CHEBI:3126 def: "A bismuth salt of salicylic acid." [] synonym: "2-Hydroxy-benzo[1,3,2]dioxabismin-4-one" RELATED [ChEMBL:] synonym: "pink bismuth" RELATED [ChEBI:] synonym: "2-hydroxy-4H-1,3,2-benzodioxabismin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth oxide salicylate" RELATED [ChemIDplus:] synonym: "Wismutsubsalicylat" RELATED [ChemIDplus:] synonym: "Bismuth subsalicylate" EXACT [KEGG COMPOUND:] synonym: "bismuth oxysalicylate" RELATED [ChemIDplus:] synonym: "basic bismuth salicylate" RELATED [ChemIDplus:] synonym: "C7H5BiO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Bi]1OC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEMBL:10425101 "PubMed citation" xref: KEGG COMPOUND:14882-18-9 "CAS Registry Number" xref: ChemIDplus:14882-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C07870 "KEGG COMPOUND" xref: KEGG DRUG:D00728 "KEGG DRUG" xref: Gmelin:314795 "Gmelin Registry Number" is_a: CHEBI:37384 [Term] id: CHEBI:37380 name: pnictogen halide is_a: CHEBI:33302 [Term] id: CHEBI:30530 name: arsenic pentafluoride def: "A pnictogen halide that has formula AsF5." [] synonym: "pentafluoro-lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsF5]" RELATED [MolBase:] synonym: "pentafluoridoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsF5" RELATED [IUPAC:] synonym: "AsF5" RELATED FORMULA [ChEBI:] synonym: "F[As](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsF5/c2-1(3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=YBGKQGSCGDNZIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7784-36-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-36-3 "CAS Registry Number" xref: Gmelin:2496 "Gmelin Registry Number" xref: Gmelin:130660 "Gmelin Registry Number" xref: MolBase:482 "MolBase" is_a: CHEBI:37380 [Term] id: CHEBI:33304 name: chalcogen molecular entity def: "Any p-block molecular entity containing a chalcogen." [] synonym: "chalcogen compounds" RELATED [ChEBI:] synonym: "chalcogen molecular entities" RELATED [ChEBI:] synonym: "chalcogen molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:33303 is_a: CHEBI:33675 [Term] id: CHEBI:25806 name: oxygen molecular entity synonym: "oxygen molecular entity" EXACT [ChEBI:] synonym: "oxygen molecular entities" RELATED [ChEBI:] is_a: CHEBI:33304 relationship: has_part CHEBI:25805 [Term] id: CHEBI:26523 name: reactive oxygen species def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] synonym: "ROS" RELATED [ChEBI:] is_a: CHEBI:25806 [Term] id: CHEBI:25741 name: oxide def: "An oxide is a chemical compound of oxygen with other chemical elements." [] synonym: "oxides" RELATED [ChEBI:] synonym: "oxide" EXACT [ChEBI:] is_a: CHEBI:25806 is_a: CHEBI:37577 [Term] id: CHEBI:25701 name: organic oxide is_a: CHEBI:25741 [Term] id: CHEBI:25702 name: organic peroxide def: "Compounds of structure ROOR' in which R and R' are organic groups." [] synonym: "peroxides" RELATED [IUPAC:] synonym: "organic peroxides" RELATED [ChEBI:] synonym: "O2R2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25701 is_a: CHEBI:25940 [Term] id: CHEBI:35928 name: dimethyl peroxide def: "An organic peroxide that has formula C2H6O2." [] synonym: "methyl peroxide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(methylperoxy)methane" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRXOCFMDUSFFAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:305275 "Gmelin Registry Number" xref: Beilstein:1730817 "Beilstein Registry Number" xref: NIST Chemistry WebBook:690-02-8 "CAS Registry Number" is_a: CHEBI:25702 [Term] id: CHEBI:35929 name: diethyl peroxide def: "An organic peroxide that has formula C4H10O2." [] synonym: "1,1'-dioxydiethane" RELATED [ChEBI:] synonym: "ethyl peroxide" RELATED [NIST Chemistry WebBook:] synonym: "(ethylperoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(ethylperoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "diethyl peroxide" EXACT [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CCOOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMZKSWPMYAOAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1731371 "Beilstein Registry Number" xref: ChemIDplus:628-37-5 "CAS Registry Number" xref: Gmelin:558548 "Gmelin Registry Number" xref: NIST Chemistry WebBook:628-37-5 "CAS Registry Number" is_a: CHEBI:25702 [Term] id: CHEBI:25940 name: peroxides def: "Compounds of structure ROOR'." [] is_a: CHEBI:25741 relationship: has_part CHEBI:29369 [Term] id: CHEBI:22063 name: S-oxide is_a: CHEBI:25741 [Term] id: CHEBI:22078 name: Se-oxide is_a: CHEBI:25741 is_a: CHEBI:26628 [Term] id: CHEBI:35580 name: N-oxide synonym: "N-oxides" RELATED [ChEBI:] synonym: "N-oxide" EXACT [ChEBI:] is_a: CHEBI:25741 [Term] id: CHEBI:50081 name: oxygen halide synonym: "oxygen halide" EXACT [ChEBI:] synonym: "oxygen halides" RELATED [ChEBI:] is_a: CHEBI:25806 [Term] id: CHEBI:30198 name: dichloridooxygen def: "An oxygen halide that has formula Cl2O." [] synonym: "[OCl2]" RELATED [IUPAC:] synonym: "dichloridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "dichlorooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine monoxide" RELATED [ChemIDplus:] synonym: "ClOCl" RELATED [IUPAC:] synonym: "Cl2O" RELATED FORMULA [ChEBI:] synonym: "ClOCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2O/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCJVRSBWZCNNQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7791-21-1 "CAS Registry Number" xref: Gmelin:1340 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-21-1 "CAS Registry Number" is_a: CHEBI:50081 [Term] id: CHEBI:30494 name: oxygen difluoride def: "An oxygen halide that has formula F2O." [] synonym: "difluoridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine monoxide" RELATED [ChemIDplus:] synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Difluorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "OF2" RELATED [IUPAC:] synonym: "[OF2]" RELATED [IUPAC:] synonym: "F2O" RELATED FORMULA [ChEBI:] synonym: "FOF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2O/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMWVICAENGCRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7783-41-7 "CAS Registry Number" xref: Gmelin:1054 "Gmelin Registry Number" xref: ChemIDplus:7783-41-7 "CAS Registry Number" xref: MolBase:972 "MolBase" is_a: CHEBI:50081 [Term] id: CHEBI:30127 name: fluorochlorane oxide def: "An oxygen halide that has formula ClFO." [] synonym: "fluoridooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine fluoride oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "FClO" RELATED [IUPAC:] synonym: "[ClOF]" RELATED [ChEBI:] synonym: "chlorine oxygen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClFO]" RELATED [IUPAC:] synonym: "fluoro-lambda(3)-chloranone" EXACT IUPAC_NAME [IUPAC:] synonym: "ClFO" RELATED FORMULA [ChEBI:] synonym: "FCl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClFO/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXCBHWGTRNNXKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:362249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:34240-86-3 "CAS Registry Number" is_a: CHEBI:50081 [Term] id: CHEBI:26835 name: sulfur molecular entity synonym: "sulfur molecular entities" RELATED [ChEBI:] synonym: "sulfur molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 relationship: has_part CHEBI:26833 [Term] id: CHEBI:26822 name: sulfide is_a: CHEBI:26835 [Term] id: CHEBI:46718 name: sulfide salt is_a: CHEBI:26822 [Term] id: CHEBI:30704 name: molybdenum disulfide def: "A sulfide salt that has formula MoS2." [] synonym: "molybdenum disulphide" RELATED [ChemIDplus:] synonym: "molybdenum disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoS2]" RELATED [MolBase:] synonym: "molybdenum(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum sulfide" RELATED [NIST Chemistry WebBook:] synonym: "MoS2" RELATED [IUPAC:] synonym: "MoS2" RELATED FORMULA [ChEBI:] synonym: "S=[Mo]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.2S" RELATED InChI [ChEBI:] synonym: "InChIKey=CWQXQMHSOZUFJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:510 "MolBase" xref: ChemIDplus:1317-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1317-33-5 "CAS Registry Number" xref: Gmelin:1822649 "Gmelin Registry Number" is_a: CHEBI:46718 [Term] id: CHEBI:50875 name: molybdenum disulfide nanotube def: "A nanotube consisting of molybdenum disulfide." [] synonym: "MoS2 nanotube" RELATED [ChEBI:] synonym: "MoS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:30704 [Term] id: CHEBI:30521 name: tungsten disulfide def: "A sulfide salt that has formula S2W." [] synonym: "tungsten disulphide" RELATED [ChemIDplus:] synonym: "disulfidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "WS2" RELATED [ChEBI:] synonym: "tungsten disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "[WS2]" RELATED [MolBase:] synonym: "S2W" RELATED FORMULA [ChEBI:] synonym: "S=[W]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2S.W" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRNXVSDJBHYNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12138-09-9 "CAS Registry Number" xref: MolBase:512 "MolBase" xref: Gmelin:1822635 "Gmelin Registry Number" is_a: CHEBI:46718 [Term] id: CHEBI:50877 name: tungsten disulfide nanotube def: "A nanotube consisting of tungsten disulfide." [] synonym: "WS2 nanotube" RELATED [ChEBI:] synonym: "S2W" RELATED FORMULA [ChEBI:] is_a: CHEBI:30521 is_a: CHEBI:50796 [Term] id: CHEBI:50886 name: tin disulfide def: "A sulfide salt that has formula S2Sn." [] synonym: "tin(4+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "tin disulphide" RELATED [ChemIDplus:] synonym: "tin disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "stannic sulfide" RELATED [ChemIDplus:] synonym: "tin(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "S2Sn" RELATED FORMULA [ChEBI:] synonym: "S=[Sn]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2S.Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRFTTOJSPMYSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1315-01-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1315-01-1 "CAS Registry Number" xref: Gmelin:9381 "Gmelin Registry Number" is_a: CHEBI:46718 [Term] id: CHEBI:50879 name: tin disulfide nanotube def: "A nanotube consisting of tin disulfide." [] synonym: "SnS2 nanotube" RELATED [ChEBI:] synonym: "S2Sn" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:50886 [Term] id: CHEBI:46717 name: sulfide mineral synonym: "sulfide minerals" RELATED [ChEBI:] synonym: "sulfides" RELATED [ChEBI:] synonym: "sulphides" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:26822 [Term] id: CHEBI:51113 name: covellite synonym: "Covellin" RELATED [ChEBI:] synonym: "Covellit" RELATED [ChEBI:] synonym: "covelline" RELATED [ChemIDplus:] synonym: "CuS" RELATED FORMULA [ChEBI:] xref: ChemIDplus:19138-68-2 "CAS Registry Number" xref: Gmelin:147884 "Gmelin Registry Number" is_a: CHEBI:51110 is_a: CHEBI:46717 [Term] id: CHEBI:26830 name: sulfonium compound is_a: CHEBI:26835 [Term] id: CHEBI:35282 name: sulfonium betaine def: "Neutral molecules having charge-separated forms with an sulfonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "sulfonium betaines" RELATED [ChEBI:] is_a: CHEBI:35281 is_a: CHEBI:26830 [Term] id: CHEBI:16471 name: (dimethylsulfonio)acetate alt_id: CHEBI:23817 alt_id: CHEBI:14176 def: "A sulfonium betaine that has formula C4H8O2S." [] synonym: "(dimethylsulfonio)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfobetaine" RELATED [ChemIDplus:] synonym: "C4H8O2S" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1905971 "Beilstein Registry Number" xref: ChemIDplus:4727-41-7 "CAS Registry Number" is_a: CHEBI:35282 relationship: is_conjugate_base_of CHEBI:4623 [Term] id: CHEBI:16457 name: S,S-dimethyl-beta-propiothetin alt_id: CHEBI:22008 alt_id: CHEBI:12752 alt_id: CHEBI:8926 def: "A sulfonium betaine that has formula C5H10O2S." [] synonym: "dimethyl-beta-propiothetin" RELATED [ChemIDplus:] synonym: "3-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "beta-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "3-(dimethylsulfonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "DMPT" RELATED [KEGG COMPOUND:] synonym: "DMSP" RELATED [KEGG COMPOUND:] synonym: "S,S-Dimethyl-beta-propiothetin" EXACT [KEGG COMPOUND:] synonym: "S-Dimethylsulfonium propionic acid" RELATED [KEGG COMPOUND:] synonym: "Dimethylpropiothetin" RELATED [KEGG COMPOUND:] synonym: "C5H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPOZTRSOAQFIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3934014 "Beilstein Registry Number" xref: ChemIDplus:7314-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C04022 "KEGG COMPOUND" xref: KEGG COMPOUND:7314-30-9 "CAS Registry Number" is_a: CHEBI:35282 [Term] id: CHEBI:17434 name: trimethylsulfonium alt_id: CHEBI:15265 alt_id: CHEBI:9736 alt_id: CHEBI:27132 def: "A sulfonium compound that has formula C3H9S." [] synonym: "trimethylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylsulfonium" EXACT [KEGG COMPOUND:] synonym: "C3H9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZWQKGABZFFKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1811612 "Beilstein Registry Number" xref: ChEMBL:799522 "ChEMBL COMPOUND" xref: Gmelin:305401 "Gmelin Registry Number" xref: KEGG COMPOUND:C01008 "KEGG COMPOUND" xref: ChemIDplus:676-84-6 "CAS Registry Number" is_a: CHEBI:26830 [Term] id: CHEBI:4623 name: (carboxymethyl)(dimethyl)sulfonium def: "A sulfonium compound that has formula C4H9O2S." [] synonym: "(carboxymethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylsulfonioacetic acid" RELATED [UniProt:] synonym: "Dimethylsulfonioacetate" RELATED [KEGG COMPOUND:] synonym: "C4H9O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: ChEMBL:351257 "ChEMBL COMPOUND" xref: Beilstein:1758343 "Beilstein Registry Number" xref: KEGG COMPOUND:C03392 "KEGG COMPOUND" is_a: CHEBI:26830 relationship: is_conjugate_acid_of CHEBI:16471 [Term] id: CHEBI:9728 name: trimethaphan def: "A complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension." [] synonym: "Trimethaphan" EXACT [KEGG COMPOUND:] synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimetaphanum" RELATED [ChemIDplus:] synonym: "Trimetaphan" RELATED [ChemIDplus:] synonym: "C22H25N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7187-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C07174 "KEGG COMPOUND" xref: ChemIDplus:7187-66-8 "CAS Registry Number" xref: DrugBank:DB01116 "DrugBank" is_a: CHEBI:26830 [Term] id: CHEBI:58252 name: S-methyl-L-methionine zwitterion def: "A sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2S" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDBYJHTYSHBBAU-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:26830 relationship: is_tautomer_of CHEBI:17728 [Term] id: CHEBI:48343 name: disulfide def: "Compounds of structure RSSR'." [] synonym: "disulfides" RELATED [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:50425 name: inorganic disulfide def: "Compounds of structure RSSR' in which R and R' are inorganic groups." [] synonym: "inorganic disulfides" RELATED [ChEBI:] synonym: "inorganic disulfide" EXACT [ChEBI:] is_a: CHEBI:48343 [Term] id: CHEBI:48599 name: thiophenium compound synonym: "thiophenium compound" EXACT [ChEBI:] synonym: "thiophenium compounds" RELATED [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:50094 name: sulfur coordination entity synonym: "sulfur coordination entities" RELATED [ChEBI:] synonym: "sulfur coordination compounds" RELATED [ChEBI:] synonym: "sulfur coordination entity" EXACT [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:30496 name: sulfur hexafluoride def: "A sulfur coordination entity that has formula F6S." [] synonym: "[SF6]" RELATED [MolBase:] synonym: "sulfur(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "SF6" RELATED [IUPAC:] synonym: "sulfur(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6S/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=SFZCNBIFKDRMGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:1260053 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:2551-62-4 "CAS Registry Number" xref: Gmelin:2752 "Gmelin Registry Number" xref: ChemIDplus:2551-62-4 "CAS Registry Number" xref: MolBase:971 "MolBase" is_a: CHEBI:50094 [Term] id: CHEBI:30495 name: sulfur tetrafluoride def: "A sulfur coordination entity that has formula F4S." [] synonym: "sulfur(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "SF4" RELATED [IUPAC:] synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "[SF4]" RELATED [MolBase:] synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F4S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMQWEPBXSHHLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2072 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-60-0 "CAS Registry Number" xref: ChemIDplus:7783-60-0 "CAS Registry Number" xref: MolBase:970 "MolBase" is_a: CHEBI:50094 [Term] id: CHEBI:30507 name: trifluoridonitridosulfur def: "A sulfur coordination entity that has formula F3NS." [] synonym: "F3S#N" RELATED [ChEBI:] synonym: "trifluoridonitridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiazyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "N#SF3" RELATED [ChEBI:] synonym: "trifluoro(nitrilo)-lambda(6)-sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "[SF3N]" RELATED [MolBase:] synonym: "F3NS" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F3NS/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=UQUPGRNSXINWBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:15930-75-3 "CAS Registry Number" xref: MolBase:944 "MolBase" xref: Gmelin:49458 "Gmelin Registry Number" is_a: CHEBI:50094 [Term] id: CHEBI:64726 name: thioselenide is_a: CHEBI:26835 is_a: CHEBI:26628 [Term] id: CHEBI:26628 name: selenium molecular entity synonym: "selenium molecular entity" EXACT [ChEBI:] synonym: "selenium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33304 relationship: has_part CHEBI:27568 [Term] id: CHEBI:26625 name: selenides is_a: CHEBI:26628 [Term] id: CHEBI:24338 name: glutathionyl selenide anion is_a: CHEBI:26625 [Term] id: CHEBI:36904 name: elemental selenium synonym: "elemental selenium" EXACT [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7782-49-2 "CAS Registry Number" is_a: CHEBI:26628 [Term] id: CHEBI:15076 name: selenide def: "An elemental selenium that has formula Se." [] synonym: "selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide" EXACT [UniProt:] synonym: "Se(2-)" RELATED [IUPAC:] synonym: "selenide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se--]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMUBNCUQSSTAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-48-6 "CAS Registry Number" xref: Gmelin:85522 "Gmelin Registry Number" is_a: CHEBI:36904 [Term] id: CHEBI:36905 name: diselenium def: "An elemental selenium that has formula Se2." [] synonym: "selenium dimer" RELATED [NIST Chemistry WebBook:] synonym: "Se2" RELATED [IUPAC:] synonym: "diselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Se2" RELATED FORMULA [ChEBI:] synonym: "[Se]=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XIMIGUBYDJDCKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12185-17-0 "CAS Registry Number" xref: Gmelin:1190 "Gmelin Registry Number" is_a: CHEBI:36904 [Term] id: CHEBI:36912 name: cyclooctaselenium def: "A homomonocyclic compound that has formula Se8." [] synonym: "Se8" RELATED [IUPAC:] synonym: "octaselenium" RELATED [NIST Chemistry WebBook:] synonym: "cyclooctaselenium" EXACT [ChemIDplus:] synonym: "octaselenocane" EXACT IUPAC_NAME [IUPAC:] synonym: "Se8" RELATED FORMULA [ChEBI:] synonym: "[Se]1[Se][Se][Se][Se][Se][Se][Se]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMKWLJGSKAGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12597-33-0 "CAS Registry Number" xref: Gmelin:3146 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-33-0 "CAS Registry Number" is_a: CHEBI:36904 is_a: CHEBI:36913 [Term] id: CHEBI:47026 name: diselenide def: "Compounds having the structure RSe2R, with R =/= H." [] synonym: "diselenides" RELATED [ChEBI:] synonym: "diselenide" EXACT [ChEBI:] is_a: CHEBI:26628 [Term] id: CHEBI:50093 name: selenium coordination entity synonym: "selenium coordination compounds" RELATED [ChEBI:] synonym: "selenium coordination entity" EXACT [ChEBI:] synonym: "selenium coordination entities" RELATED [ChEBI:] is_a: CHEBI:26628 [Term] id: CHEBI:30434 name: selenium hexafluoride def: "A selenium coordination entity that has formula F6Se." [] synonym: "selenium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "SeF6" RELATED [IUPAC:] synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeF6]" RELATED [MolBase:] synonym: "F6Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6Se/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=LMDVZDMBPZVAIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-79-1 "CAS Registry Number" xref: Gmelin:936140 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-79-1 "CAS Registry Number" xref: Gmelin:68800 "Gmelin Registry Number" xref: MolBase:879 "MolBase" is_a: CHEBI:50093 [Term] id: CHEBI:30435 name: selenium tetrafluoride def: "A selenium coordination entity that has formula F4Se." [] synonym: "selenium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "SeF4" RELATED [IUPAC:] synonym: "selenium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeF4]" RELATED [MolBase:] synonym: "F4Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4Se/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOBWAXBGUSOPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13465-66-2 "CAS Registry Number" xref: Gmelin:100961 "Gmelin Registry Number" xref: ChemIDplus:13465-66-2 "CAS Registry Number" xref: MolBase:973 "MolBase" is_a: CHEBI:50093 [Term] id: CHEBI:33305 name: tellurium molecular entity synonym: "tellurium molecular entities" RELATED [ChEBI:] synonym: "tellurium molecular entity" EXACT [ChEBI:] synonym: "tellurium compounds" RELATED [ChEBI:] is_a: CHEBI:33304 relationship: has_part CHEBI:30452 [Term] id: CHEBI:36651 name: tellurium coordination entity synonym: "tellurium coordination entities" RELATED [ChEBI:] synonym: "tellurium coordination compounds" RELATED [ChEBI:] synonym: "tellurium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33305 is_a: CHEBI:36562 [Term] id: CHEBI:30470 name: heptafluorotellurate(1-) def: "A tellurium coordination entity that has formula F7Te." [] synonym: "[TeF7](-)" RELATED [ChEBI:] synonym: "TeF7(-)" RELATED [IUPAC:] synonym: "heptafluoridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F7Te" RELATED FORMULA [ChEBI:] synonym: "F[Te-](F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F7Te/c1-8(2,3,4,5,6)7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYKCVOSVHUNMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:976 "MolBase" xref: Gmelin:325559 "Gmelin Registry Number" xref: Gmelin:874063 "Gmelin Registry Number" is_a: CHEBI:36651 [Term] id: CHEBI:30468 name: tellurium tetrafluoride def: "A tellurium coordination entity that has formula F4Te." [] synonym: "tellurium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeF4]" RELATED [MolBase:] synonym: "tellurium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "TeF4" RELATED [IUPAC:] synonym: "F4Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F4Te/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=CRMPMTUAAUPLIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25977 "Gmelin Registry Number" xref: MolBase:974 "MolBase" is_a: CHEBI:36651 [Term] id: CHEBI:30469 name: tellurium hexafluoride def: "A tellurium coordination entity that has formula F6Te." [] synonym: "tellurium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "TeF6" RELATED [IUPAC:] synonym: "[TeF6]" RELATED [MolBase:] synonym: "tellurium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F6Te/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=NNCGPRGCYAWTAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2601 "Gmelin Registry Number" xref: ChemIDplus:7783-80-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-80-4 "CAS Registry Number" xref: MolBase:975 "MolBase" is_a: CHEBI:36651 [Term] id: CHEBI:36652 name: organotellurium compound synonym: "organotellurium compound" EXACT [ChEBI:] synonym: "organotellurium compounds" RELATED [ChEBI:] is_a: CHEBI:33305 [Term] id: CHEBI:30471 name: dichloridodimethyltellurium def: "An organotellurium compound that has formula C2H6Cl2Te." [] synonym: "[TeCl2Me2]" RELATED [MolBase:] synonym: "dichloridodimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6Cl2Te" RELATED FORMULA [ChEBI:] synonym: "C[Te](C)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6Cl2Te/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXWAPSSWSLRONP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:801 "MolBase" xref: Beilstein:1731818 "Beilstein Registry Number" xref: Gmelin:558530 "Gmelin Registry Number" xref: ChemIDplus:24383-90-2 "CAS Registry Number" is_a: CHEBI:36652 [Term] id: CHEBI:4613 name: dimethyl telluride def: "An organotellurium compound that has formula C2H6Te." [] synonym: "Dimethyltelluride" RELATED [NIST Chemistry WebBook:] synonym: "dimethyltellane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl telluride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl telluride" EXACT [KEGG COMPOUND:] synonym: "dimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "TeMe2" RELATED [IUPAC:] synonym: "C2H6Te" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Te]C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6Te/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMUZFVVKDBZHGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:593-80-6 "CAS Registry Number" xref: KEGG COMPOUND:C02677 "KEGG COMPOUND" xref: ChemIDplus:593-80-6 "CAS Registry Number" xref: Gmelin:1480 "Gmelin Registry Number" xref: Beilstein:1696849 "Beilstein Registry Number" xref: NIST Chemistry WebBook:593-80-6 "CAS Registry Number" is_a: CHEBI:36652 [Term] id: CHEBI:36660 name: elemental tellurium is_a: CHEBI:33305 [Term] id: CHEBI:36917 name: polonium molecular entity synonym: "polonium compounds" RELATED [ChEBI:] synonym: "polonium molecular entity" EXACT [ChEBI:] synonym: "polonium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33304 relationship: has_part CHEBI:33313 [Term] id: CHEBI:24471 name: halogen molecular entity synonym: "halogen compounds" RELATED [ChEBI:] synonym: "halogen molecular entities" RELATED [ChEBI:] synonym: "halogen molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:24473 is_a: CHEBI:33675 [Term] id: CHEBI:22928 name: bromine molecular entity synonym: "bromine molecular entities" RELATED [ChEBI:] synonym: "bromine compounds" RELATED [ChEBI:] synonym: "bromine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 relationship: has_part CHEBI:22927 [Term] id: CHEBI:23117 name: chlorine molecular entity is_a: CHEBI:24471 relationship: has_part CHEBI:23116 [Term] id: CHEBI:24062 name: fluorine molecular entity synonym: "fluorine molecular entities" RELATED [ChEBI:] synonym: "fluorine compounds" RELATED [ChEBI:] synonym: "fluorine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 relationship: has_part CHEBI:24061 [Term] id: CHEBI:39463 name: fluorine insecticide relationship: has_role CHEBI:24852 is_a: CHEBI:24062 [Term] id: CHEBI:49133 name: fluorine-18 molecular entity is_a: CHEBI:24062 relationship: has_part CHEBI:36939 [Term] id: CHEBI:49127 name: fluorine-18 radiopharmaceutical relationship: has_role CHEBI:35232 is_a: CHEBI:49133 [Term] id: CHEBI:30480 name: difluoridohydrogenate(1-) synonym: "[HF2](-)" RELATED [MolBase:] synonym: "mu-hydridodifluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FHF(-)" RELATED [IUPAC:] synonym: "Fluoride (HF2(1-))" RELATED [ChemIDplus:] synonym: "fluorofluoranuide" RELATED [ChEBI:] synonym: "FHF-" RELATED [NIST Chemistry WebBook:] synonym: "difluoridohydrogenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2H" RELATED FORMULA [ChEBI:] xref: ChemIDplus:18130-74-0 "CAS Registry Number" xref: Gmelin:1013 "Gmelin Registry Number" xref: MolBase:855 "MolBase" xref: NIST Chemistry WebBook:18130-74-0 "CAS Registry Number" is_a: CHEBI:24062 [Term] id: CHEBI:24860 name: iodine molecular entity synonym: "iodine molecular entities" RELATED [ChEBI:] synonym: "iodine compounds" RELATED [ChEBI:] synonym: "iodine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 relationship: has_part CHEBI:24859 [Term] id: CHEBI:37138 name: astatine molecular entity synonym: "astatine compounds" RELATED [ChEBI:] synonym: "astatine molecular entity" EXACT [ChEBI:] synonym: "astatine molecular entities" RELATED [ChEBI:] is_a: CHEBI:24471 relationship: has_part CHEBI:30415 [Term] id: CHEBI:37139 name: elemental astatine is_a: CHEBI:37138 [Term] id: CHEBI:30414 name: diastatine def: "An elemental astatine that has formula At2." [] synonym: "At2" RELATED [IUPAC:] synonym: "diastatine" EXACT IUPAC_NAME [IUPAC:] synonym: "At2" RELATED FORMULA [ChEBI:] synonym: "[At][At]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/At2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BSXAZQBJJWCDAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:122702 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31665-25-5 "CAS Registry Number" is_a: CHEBI:37139 [Term] id: CHEBI:30416 name: astatine(.) def: "An elemental astatine that has formula At." [] synonym: "astatine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "At(.)" RELATED [IUPAC:] synonym: "monoastatine" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/At" RELATED InChI [ChEBI:] synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40440 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" is_a: CHEBI:37139 [Term] id: CHEBI:37578 name: halide is_a: CHEBI:24471 is_a: CHEBI:37577 [Term] id: CHEBI:37579 name: acyl halide def: "A compound consisting of an acyl group bonded to halogen." [] synonym: "acyl halide" EXACT IUPAC_NAME [IUPAC:] synonym: "acid halide" RELATED [ChEBI:] is_a: CHEBI:37578 [Term] id: CHEBI:36687 name: acyl chloride def: "A compound consisting of an acyl group bonded to chlorine." [] synonym: "acyl chlorides" RELATED [ChEBI:] synonym: "acid chloride" RELATED [ChEBI:] is_a: CHEBI:37579 [Term] id: CHEBI:38110 name: acyl fluoride def: "A compound consisting of an acyl group bonded to fluorine." [] synonym: "acid fluoride" RELATED [ChEBI:] synonym: "acyl fluorides" RELATED [ChEBI:] is_a: CHEBI:37579 [Term] id: CHEBI:37765 name: halohalide is_a: CHEBI:24471 [Term] id: CHEBI:30124 name: difluorochlorate(1-) def: "A halohalide that has formula ClF2." [] synonym: "FClF(-)" RELATED [NIST Chemistry WebBook:] synonym: "difluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClF2](-)" RELATED [ChEBI:] synonym: "ClF2" RELATED FORMULA [ChEBI:] synonym: "F[Cl-]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF2/c2-1-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WONOLTWTXSUXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16892-05-0 "CAS Registry Number" xref: Gmelin:259588 "Gmelin Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:30123 name: trifluorochlorine def: "A halohalide that has formula ClF3." [] synonym: "chlorotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "trifluoro-lambda(3)-chlorane" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluorure de chlore" RELATED [ChemIDplus:] synonym: "[ClF3]" RELATED [ChEBI:] synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF3" RELATED [ChEBI:] synonym: "trifluoridochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF3" RELATED FORMULA [ChEBI:] synonym: "FCl(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-91-2 "CAS Registry Number" xref: Gmelin:1439 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7790-91-2 "CAS Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:50554 name: diatomic halohalide is_a: CHEBI:37765 [Term] id: CHEBI:30122 name: fluoridochlorine(1+) def: "A diatomic halohalide that has formula ClF." [] synonym: "ClF(+)" RELATED [IUPAC:] synonym: "fluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF+" RELATED [NIST Chemistry WebBook:] synonym: "ClF" RELATED FORMULA [ChEBI:] synonym: "F[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFNXPMYZRJXOIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50554 [Term] id: CHEBI:30121 name: fluoridochlorine def: "A diatomic halohalide that has formula ClF." [] synonym: "chlorine monofluoride" RELATED [NIST Chemistry WebBook:] synonym: "fluoridochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine fluoride" RELATED [ChemIDplus:] synonym: "ClF" RELATED [IUPAC:] synonym: "ClF" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "FCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMRRUNXAWXNVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-89-8 "CAS Registry Number" is_a: CHEBI:50554 [Term] id: CHEBI:30125 name: tetrafluorochlorate(1-) def: "A halohalide that has formula ClF4." [] synonym: "[ClF4](-)" RELATED [ChEBI:] synonym: "ClF4(-)" RELATED [IUPAC:] synonym: "tetrafluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "F[Cl-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRWFHPLMQGPJCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:259998 "Gmelin Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:30126 name: tetrafluorochlorine(1+) def: "A halohalide that has formula ClF4." [] synonym: "tetrafluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF4(+)" RELATED [IUPAC:] synonym: "[ClF4](+)" RELATED [ChEBI:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "F[Cl+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClF4/c2-1(3,4)5/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSKFOWYIDMDIKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:100893 "Gmelin Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:36562 name: main-group coordination entity def: "A coordination entity in which the central atom to which the ligands are attached comes from groups 1, 2, 13, 14, 15, 16, 17, or 18 of the periodic table." [] synonym: "main-group coordination entities" RELATED [ChEBI:] synonym: "main group coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33579 [Term] id: CHEBI:35217 name: alkaline earth coordination entity synonym: "alkaline earth coordination compounds" RELATED [ChEBI:] synonym: "alkaline earth coordination entity" EXACT [ChEBI:] synonym: "alkaline earth coordination entities" RELATED [ChEBI:] is_a: CHEBI:33299 is_a: CHEBI:36562 [Term] id: CHEBI:33782 name: beryllium coordination entity synonym: "beryllium coordination compounds" RELATED [ChEBI:] synonym: "beryllium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33780 is_a: CHEBI:35217 [Term] id: CHEBI:30499 name: tetrahydroxoberyllate(2-) def: "A beryllium coordination entity that has formula BeH4O4." [] synonym: "Be(OH)4(2-)" RELATED [IUPAC:] synonym: "[Be(OH)4](2-)" RELATED [MolBase:] synonym: "tetrahydroxidoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH4O4" RELATED FORMULA [ChEBI:] synonym: "O[Be--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:806 "MolBase" xref: Gmelin:323726 "Gmelin Registry Number" is_a: CHEBI:33782 [Term] id: CHEBI:30500 name: tetraaquaberyllium(2+) def: "A beryllium coordination entity that has formula H8BeO4." [] synonym: "[Be(OH2)4](2+)" RELATED [MolBase:] synonym: "tetraaquaberyllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H8BeO4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Be++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:9 "MolBase" xref: Gmelin:25942 "Gmelin Registry Number" is_a: CHEBI:33782 [Term] id: CHEBI:33976 name: magnesium coordination entity synonym: "magnesium coordination entity" EXACT [ChEBI:] synonym: "magnesium coordination entities" RELATED [ChEBI:] synonym: "magnesium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:25108 is_a: CHEBI:35217 [Term] id: CHEBI:30032 name: hexaaquamagnesium(2+) def: "A magnesium coordination entity that has formula H12MgO6." [] synonym: "hexaaquamagnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mg(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquamagnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "MAGNESIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "H12MgO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mg++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ONBQDOOAOSDMFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MO6 "PDBeChem" xref: MolBase:12 "MolBase" is_a: CHEBI:33976 [Term] id: CHEBI:30617 name: MgATP(2-) def: "A magnesium coordination entity that has formula C10H12MgN5O13P3." [] synonym: "(adenosine 5'-triphosphato)magnesium(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MgATP](2-)" RELATED [ChEBI:] synonym: "Mg(atp)(2-)" RELATED [IUPAC:] synonym: "C10H12MgN5O13P3" RELATED FORMULA [ChEBI:] synonym: "[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYYJCOXYBYJLIK-MCDZGGTQSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:6765749 "Beilstein Registry Number" is_a: CHEBI:33976 [Term] id: CHEBI:51234 name: magnesium halide synonym: "magnesium halides" RELATED [ChEBI:] is_a: CHEBI:33976 [Term] id: CHEBI:50132 name: calcium coordination entity synonym: "calcium coordination entity" EXACT [ChEBI:] synonym: "calcium coordination entities" RELATED [ChEBI:] is_a: CHEBI:35217 [Term] id: CHEBI:32581 name: hexaaquacalcium(2+) def: "A calcium coordination entity that has formula CaH12O6." [] synonym: "[Ca(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "CALCIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "CaH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GXTAVUFVWOVBHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:11 "MolBase" xref: PDBeChem:OC6 "PDBeChem" is_a: CHEBI:50132 [Term] id: CHEBI:30035 name: heptaaquacalcium(2+) def: "A calcium coordination entity that has formula CaH14O7." [] synonym: "CALCIUM ION, 7 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "[Ca(OH2)7](2+)" RELATED [ChEBI:] synonym: "heptaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "heptaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CaH14O7" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.7H2O/h;7*1H2/q+2;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IKNIPDOCBAOMNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OC7 "PDBeChem" is_a: CHEBI:50132 [Term] id: CHEBI:35837 name: alkali metal coordination entity synonym: "alkali metal coordination compound" RELATED [ChEBI:] synonym: "alkali metal coordination entities" RELATED [ChEBI:] synonym: "alkali metal coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33296 is_a: CHEBI:36562 [Term] id: CHEBI:35838 name: sodium coordination entity synonym: "sodium coordination compound" RELATED [ChEBI:] synonym: "sodium coordination entities" RELATED [ChEBI:] synonym: "sodium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:35837 is_a: CHEBI:26712 [Term] id: CHEBI:30024 name: hexaaquasodium(1+) def: "A sodium coordination entity that has formula H12NaO6." [] synonym: "hexaaquasodium(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "SODIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "[Na(OH2)6](+)" RELATED [ChEBI:] synonym: "hexaaquasodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12NaO6" RELATED FORMULA [PDBeChem:] synonym: "[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBHWYLJIZSBDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:486146 "Gmelin Registry Number" xref: PDBeChem:NA6 "PDBeChem" is_a: CHEBI:35838 [Term] id: CHEBI:51511 name: lithium coordination entity synonym: "lithium coordination compounds" RELATED [ChEBI:] synonym: "lithium coordination entities" RELATED [ChEBI:] is_a: CHEBI:35837 [Term] id: CHEBI:33674 name: s-block molecular entity def: "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element." [] synonym: "s-block molecular entities" RELATED [ChEBI:] synonym: "s-block molecular entity" EXACT [ChEBI:] synonym: "s-block compounds" RELATED [ChEBI:] relationship: has_part CHEBI:33559 is_a: CHEBI:33579 [Term] id: CHEBI:33296 name: alkali metal molecular entity def: "A molecular entity containing one or more atoms of an alkali metal." [] synonym: "alkali metal molecular entities" RELATED [ChEBI:] relationship: has_part CHEBI:22314 is_a: CHEBI:33674 [Term] id: CHEBI:26712 name: sodium molecular entity synonym: "sodium compounds" RELATED [ChEBI:] synonym: "sodium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:26708 [Term] id: CHEBI:37246 name: elemental sodium is_a: CHEBI:26712 [Term] id: CHEBI:26217 name: potassium molecular entity synonym: "potassium molecular entities" RELATED [ChEBI:] synonym: "potassium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:26216 [Term] id: CHEBI:37247 name: elemental potassium is_a: CHEBI:26217 [Term] id: CHEBI:33298 name: lithium molecular entity synonym: "lithium compounds" RELATED [ChEBI:] synonym: "lithium molecular entities" RELATED [ChEBI:] synonym: "lithium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:30145 [Term] id: CHEBI:37126 name: rubidium molecular entity synonym: "rubidium molecular entities" RELATED [ChEBI:] synonym: "rubidium compounds" RELATED [ChEBI:] synonym: "rubidium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:33322 [Term] id: CHEBI:37128 name: caesium molecular entity synonym: "cesium compounds" RELATED [ChEBI:] synonym: "caesium molecular entity" EXACT [ChEBI:] synonym: "caesium compounds" RELATED [ChEBI:] synonym: "caesium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:30514 [Term] id: CHEBI:37129 name: francium molecular entity synonym: "francium compounds" RELATED [ChEBI:] synonym: "francium molecular entity" EXACT [ChEBI:] synonym: "francium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33296 relationship: has_part CHEBI:33323 [Term] id: CHEBI:33299 name: alkaline earth molecular entity def: "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal." [] synonym: "alkaline earth molecular entity" EXACT [ChEBI:] synonym: "alkaline-earth compounds" RELATED [ChEBI:] synonym: "alkaline earth compounds" RELATED [ChEBI:] synonym: "alkaline earth molecular entities" RELATED [ChEBI:] relationship: has_part CHEBI:22313 is_a: CHEBI:33674 [Term] id: CHEBI:22985 name: calcium molecular entity synonym: "calcium compounds" RELATED [ChEBI:] synonym: "calcium molecular entity" EXACT [ChEBI:] synonym: "calcium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:22984 [Term] id: CHEBI:35155 name: elemental calcium is_a: CHEBI:22985 [Term] id: CHEBI:29320 name: calcium(0) def: "An elemental calcium that has formula Ca." [] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(0)" EXACT [IUPAC:] synonym: "Ca(0)" RELATED [ChEBI:] synonym: "Can" RELATED [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca" RELATED InChI [ChEBI:] synonym: "InChIKey=OYPRJOBELJOOCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-70-2 "CAS Registry Number" xref: Gmelin:16277 "Gmelin Registry Number" xref: Beilstein:4241647 "Beilstein Registry Number" is_a: CHEBI:35155 [Term] id: CHEBI:39124 name: calcium ion synonym: "calcium ion" EXACT [ChEBI:] synonym: "calcium ions" RELATED [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] is_a: CHEBI:35155 [Term] id: CHEBI:48232 name: calcium oxides is_a: CHEBI:22985 [Term] id: CHEBI:31344 name: calcium oxide def: "A metal oxide that consists of calcium and oxygen in a 1:1 ratio." [] synonym: "Calcium oxide" EXACT [KEGG COMPOUND:] synonym: "caustic lime" RELATED [NIST Chemistry WebBook:] synonym: "Kalziumoxid" RELATED [ChEBI:] synonym: "calx" RELATED [NIST Chemistry WebBook:] synonym: "quicklime" RELATED [NIST Chemistry WebBook:] synonym: "Lime" RELATED [KEGG COMPOUND:] synonym: "calcium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "limestone" RELATED [ChEBI:] synonym: "gebrannter Kalk" RELATED [ChEBI:] synonym: "calcium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "burnt lime" RELATED [ChemIDplus:] synonym: "Branntkalk" RELATED [ChEBI:] synonym: "Aetzkalk" RELATED [ChEBI:] synonym: "CaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.O" RELATED InChI [ChEBI:] synonym: "InChIKey=ODINCKMPIJJUCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13140 "KEGG COMPOUND" xref: KEGG COMPOUND:1305-78-8 "CAS Registry Number" xref: Gmelin:485425 "Gmelin Registry Number" xref: CiteXplore:17913574 "PubMed citation" xref: CiteXplore:22030481 "PubMed citation" xref: ChemIDplus:1305-78-8 "CAS Registry Number" xref: KEGG DRUG:D01679 "KEGG DRUG" xref: Reaxys:8129996 "Reaxys Registry Number" xref: Wikipedia:Calcium_oxide "Wikipedia" xref: NIST Chemistry WebBook:1305-78-8 "CAS Registry Number" xref: CiteXplore:21559188 "PubMed citation" is_a: CHEBI:48232 [Term] id: CHEBI:48233 name: calcium peroxide def: "A calcium oxide that has formula CaO2." [] synonym: "peroxidocalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "Calciumperoxid" RELATED [ChEBI:] synonym: "Kalziumperoxid" RELATED [ChEBI:] synonym: "cyc-CaO2" RELATED [NIST Chemistry WebBook:] synonym: "calcium dioxide" RELATED [ChemIDplus:] synonym: "CaO2" RELATED FORMULA [ChEBI:] synonym: "O1O[Ca]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.O2/c;1-2/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LHJQIRIGXXHNLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1305-79-9 "CAS Registry Number" xref: ChemIDplus:1305-79-9 "CAS Registry Number" xref: Gmelin:674257 "Gmelin Registry Number" is_a: CHEBI:48232 [Term] id: CHEBI:48234 name: calcium diperoxide def: "A calcium oxide that has formula CaO4." [] synonym: "diperoxidocalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium superoxide" RELATED [ChemIDplus:] synonym: "[Ca(O2)2]" RELATED [IUPAC:] synonym: "O2CaO2" RELATED [NIST Chemistry WebBook:] synonym: "CaO4" RELATED FORMULA [ChEBI:] synonym: "O1O[Ca]11OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMBIPFKZIWZYQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12133-35-6 "CAS Registry Number" xref: NIST Chemistry WebBook:12133-35-6 "CAS Registry Number" is_a: CHEBI:48232 [Term] id: CHEBI:25108 name: magnesium molecular entity synonym: "magnesium molecular entities" RELATED [ChEBI:] synonym: "magnesium compounds" RELATED [ChEBI:] synonym: "magnesium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:25107 [Term] id: CHEBI:33973 name: elemental magnesium is_a: CHEBI:25108 [Term] id: CHEBI:39128 name: magnesium ion is_a: CHEBI:33973 [Term] id: CHEBI:31794 name: magnesium oxide synonym: "Magnesium oxide" EXACT [KEGG COMPOUND:] synonym: "magnesium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "magnesia" RELATED [NIST Chemistry WebBook:] synonym: "magnesia usta" RELATED [NIST Chemistry WebBook:] synonym: "MgO" RELATED [IUPAC:] synonym: "MgO" RELATED FORMULA [KEGG COMPOUND:] xref: NIST Chemistry WebBook:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C12567 "KEGG COMPOUND" xref: ChemIDplus:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:1309-48-4 "CAS Registry Number" is_a: CHEBI:25108 [Term] id: CHEBI:52528 name: magnesium oxide nanocrystal def: "A nanocrystal composed of magnesium oxide." [] is_a: CHEBI:31794 is_a: CHEBI:52529 [Term] id: CHEBI:33780 name: beryllium molecular entity synonym: "beryllium compounds" RELATED [ChEBI:] synonym: "beryllium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:30501 [Term] id: CHEBI:33784 name: elemental beryllium is_a: CHEBI:33780 [Term] id: CHEBI:33783 name: beryllium(0) def: "An elemental beryllium that has formula Be." [] synonym: "Be(0)" RELATED [ChEBI:] synonym: "beryllium" RELATED [ChemIDplus:] synonym: "beryllium metallic" RELATED [ChemIDplus:] synonym: "Ben" RELATED [IUPAC:] synonym: "beryllium metal" RELATED [ChemIDplus:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-41-7 "CAS Registry Number" is_a: CHEBI:33784 [Term] id: CHEBI:52628 name: beryllium-9 def: "The stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "beryllium-9" EXACT IUPAC_NAME [IUPAC:] synonym: "(9)Be" RELATED [IUPAC:] synonym: "(9)4Be" RELATED [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[9Be]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33783 [Term] id: CHEBI:37131 name: strontium molecular entity synonym: "strontium molecular entity" EXACT [ChEBI:] synonym: "strontium compounds" RELATED [ChEBI:] synonym: "strontium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:33324 [Term] id: CHEBI:39131 name: elemental strontium is_a: CHEBI:37131 [Term] id: CHEBI:39130 name: strontium ion synonym: "strontium ions" RELATED [ChEBI:] synonym: "strontium ion" EXACT [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] is_a: CHEBI:39131 [Term] id: CHEBI:37133 name: barium molecular entity synonym: "barium compounds" RELATED [ChEBI:] synonym: "barium molecular entities" RELATED [ChEBI:] synonym: "barium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:32594 [Term] id: CHEBI:37134 name: elemental barium is_a: CHEBI:37133 [Term] id: CHEBI:32595 name: barium(0) def: "An elemental barium that has formula Ba." [] synonym: "barium(0)" EXACT [IUPAC:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ban" RELATED [IUPAC:] synonym: "Ba(0)" RELATED [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba" RELATED InChI [ChEBI:] synonym: "InChIKey=DSAJWYNOEDNPEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-39-3 "CAS Registry Number" is_a: CHEBI:37134 [Term] id: CHEBI:39126 name: barium ion synonym: "barium ions" RELATED [ChEBI:] synonym: "barium ion" EXACT [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] is_a: CHEBI:37134 [Term] id: CHEBI:37201 name: radium molecular entity synonym: "radium molecular entity" EXACT [ChEBI:] synonym: "radium molecular entities" RELATED [ChEBI:] synonym: "radium compounds" RELATED [ChEBI:] is_a: CHEBI:33299 relationship: has_part CHEBI:33325 [Term] id: CHEBI:33497 name: transition element molecular entity def: "A molecular entity containing one or more atoms of a transition element." [] synonym: "transition element molecular entities" RELATED [ChEBI:] synonym: "transition metal molecular entity" RELATED [ChEBI:] relationship: has_part CHEBI:27081 is_a: CHEBI:23367 [Term] id: CHEBI:33741 name: chromium group molecular entity synonym: "chromium group molecular entity" EXACT [ChEBI:] synonym: "chromium group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 relationship: has_part CHEBI:33350 is_a: CHEBI:33497 [Term] id: CHEBI:23237 name: chromium molecular entity synonym: "chromium molecular entities" RELATED [ChEBI:] synonym: "chromium molecular entity" EXACT [ChEBI:] synonym: "chromium compounds" RELATED [ChEBI:] is_a: CHEBI:33741 relationship: has_part CHEBI:28073 [Term] id: CHEBI:35403 name: chromium coordination entity synonym: "chromium coordination entities" RELATED [ChEBI:] synonym: "chromium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:23237 is_a: CHEBI:33861 [Term] id: CHEBI:35401 name: chromium oxoacid synonym: "oxoacids of chromium" RELATED [ChEBI:] synonym: "chromium oxoacid" EXACT [ChEBI:] synonym: "chromium oxoacids" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:36265 [Term] id: CHEBI:33143 name: chromic acid def: "A chromium oxoacid that has formula CrH2O4." [] synonym: "dihydrogen(tetraaoxidochromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromic(VI) acid" RELATED [ChemIDplus:] synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromic acid" RELATED [IUPAC:] synonym: "chromic acid" EXACT [ChemIDplus:] synonym: "[CrO2(OH)2]" RELATED [ChEBI:] synonym: "H2CrO4" RELATED [IUPAC:] synonym: "CrH2O4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVSOGSZCMJSLX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:25982 "Gmelin Registry Number" xref: ChemIDplus:7738-94-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:33144 is_a: CHEBI:35401 [Term] id: CHEBI:33038 name: chromyl dichloride def: "A chromium coordination entity that has formula Cl2CrO2." [] synonym: "dichloridodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium dichloride dioxide" RELATED [IUPAC:] synonym: "dichlorodioxochromium" RELATED [NIST Chemistry WebBook:] synonym: "chromium(VI) dioxychloride" RELATED [ChemIDplus:] synonym: "(T-4)-dichlorodioxochromium" RELATED [ChemIDplus:] synonym: "[CrCl2O2]" RELATED [MolBase:] synonym: "dioxodichlorochromium" RELATED [NIST Chemistry WebBook:] synonym: "chromyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2CrO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cr](Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHXGRMIPHCAXFP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14977-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14977-61-8 "CAS Registry Number" xref: MolBase:620 "MolBase" xref: Gmelin:2231 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:33143 is_a: CHEBI:35403 [Term] id: CHEBI:23234 name: dichromic acid def: "A chromium oxoacid that has formula Cr2H2O7." [] synonym: "dihydrogen(heptaoxidodichromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Cr2O7" RELATED [IUPAC:] synonym: "mu-oxo-hexaoxodichromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chromic acid" RELATED [ChemIDplus:] synonym: "mu-oxido-bis(hydroxidodioxidochromium)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromsaeure" RELATED [ChEBI:] synonym: "[(HO)Cr(O)2OCr(O)2(OH)]" RELATED [ChEBI:] synonym: "dichromic(VI) acid" RELATED [ChemIDplus:] synonym: "Cr2H2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CMMUKUYEPRGBFB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13530-68-2 "CAS Registry Number" xref: Gmelin:101517 "Gmelin Registry Number" xref: ChEMBL:1178469 "ChEMBL COMPOUND" is_a: CHEBI:35401 relationship: is_conjugate_acid_of CHEBI:33142 [Term] id: CHEBI:35407 name: chromium halide synonym: "chromium halide" EXACT [ChEBI:] synonym: "chromium halides" RELATED [ChEBI:] is_a: CHEBI:35403 [Term] id: CHEBI:35408 name: chromium fluoride synonym: "chromium fluorides" RELATED [ChEBI:] is_a: CHEBI:35407 [Term] id: CHEBI:33041 name: chromium pentafluoride def: "A chromium fluoride that has formula CrF5." [] synonym: "[CrF5]" RELATED [MolBase:] synonym: "CrF5" RELATED [IUPAC:] synonym: "chromium(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=OMKYWARVLGERCK-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:2374 "Gmelin Registry Number" xref: MolBase:199 "MolBase" is_a: CHEBI:35408 [Term] id: CHEBI:33044 name: chromium hexafluoride def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6]" RELATED [MolBase:] synonym: "hexafluoridochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED [IUPAC:] synonym: "chromium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+6;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLMUYRIFFZDBSE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:411 "MolBase" xref: Gmelin:26615 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:53352 name: chromium chloride def: "Any of the chlorides of chromium." [] synonym: "chromium chlorides" RELATED [ChEBI:] is_a: CHEBI:35407 [Term] id: CHEBI:53351 name: chromium(3+) trichloride def: "A chromium chloride with the chromium cation in the +3 oxidation state." [] synonym: "CrCl3" RELATED [ChEBI:] synonym: "Chromium trichloride" RELATED [ChemIDplus:] synonym: "Trichlorochromium" RELATED [ChemIDplus:] synonym: "Puratronic chromium chloride" RELATED [ChemIDplus:] synonym: "chromium(3+) trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chromic chloride" RELATED [ChemIDplus:] synonym: "Chromium(III) chloride" RELATED [ChemIDplus:] synonym: "Chromium chloride" RELATED [ChemIDplus:] synonym: "Cl3Cr" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Cl-].[Cr+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSWDMMVNRMROPK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1890 "Gmelin Registry Number" xref: Gmelin:532690 "Gmelin Registry Number" xref: ChemIDplus:10025-73-7 "CAS Registry Number" xref: ChEMBL:774479 "ChEMBL COMPOUND" xref: CiteXplore:1108802 "PubMed citation" xref: Wikipedia:Chromic_Chloride "Wikipedia" xref: ChemIDplus:39345-92-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10025-73-7 "CAS Registry Number" xref: Gmelin:130477 "Gmelin Registry Number" is_a: CHEBI:53352 [Term] id: CHEBI:33036 name: bis(acetylacetonato)chromium def: "A chromium coordination entity that has formula C10H14CrO4." [] synonym: "bis(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(II) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "bis(pentane-2,4-dionato-O,O')chromium" RELATED [ChemIDplus:] synonym: "[CrAcac2]" RELATED [MolBase:] synonym: "[Cr(acac)2]" RELATED [IUPAC:] synonym: "C10H14CrO4" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCHSWVKCCGSOCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:409 "MolBase" xref: ChemIDplus:14024-50-1 "CAS Registry Number" xref: Gmelin:487208 "Gmelin Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:33035 name: tris(acetylacetonato)chromium def: "A chromium coordination entity that has formula C15H21CrO6." [] synonym: "tris(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrAcac3]" RELATED [MolBase:] synonym: "(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium" RELATED [ChemIDplus:] synonym: "tris(2,4-pentanedionato-O,O')chromium" RELATED [NIST Chemistry WebBook:] synonym: "chromium(3+) acetylacetonate" RELATED [NIST Chemistry WebBook:] synonym: "chromium(III) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "[Cr(acac)3]" RELATED [IUPAC:] synonym: "C15H21CrO6" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GMJCSPGGZSWVKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6820 "Gmelin Registry Number" xref: ChemIDplus:21679-31-2 "CAS Registry Number" xref: MolBase:228 "MolBase" xref: NIST Chemistry WebBook:21679-31-2 "CAS Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:35851 name: TRISACETYLACETONATOCHROMIUM(III) is_a: CHEBI:33035 [Term] id: CHEBI:48235 name: chromium oxide synonym: "chromium oxides" RELATED [ChEBI:] synonym: "oxides of chromium" RELATED [ChEBI:] synonym: "Chromoxide" RELATED [ChEBI:] is_a: CHEBI:35403 [Term] id: CHEBI:30726 name: oxidodiperoxidochromium def: "A chromium oxide that has formula CrO5." [] synonym: "oxidodiperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrO(O2)2]" RELATED [IUPAC:] synonym: "[Cr(O2)2O]" RELATED [MolBase:] synonym: "oxidodiperoxidochromium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO5" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]123OO1.O2O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2O2.O/c;2*1-2;/q+4;2*-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=ANAFPUYYILZVJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1211 "MolBase" xref: Gmelin:101104 "Gmelin Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:30727 name: diperoxidochromium def: "A chromium oxide that has formula CrO4." [] synonym: "diperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "diperoxidochromium(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cr(O2)2]" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr]11OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VREOWBWJKZXEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48235 [Term] id: CHEBI:30722 name: tetraperoxidochromate(2-) def: "A chromium oxide that has formula CrO8." [] synonym: "tetraperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraperoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(O2)4(2-)" RELATED [IUPAC:] synonym: "[Cr(O2)4](2-)" RELATED [ChEBI:] synonym: "CrO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr--]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FGHHNVJVXSCJBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48235 [Term] id: CHEBI:48240 name: chromium trioxide def: "A chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid." [] synonym: "[CrO3]" RELATED [MolBase:] synonym: "chromium(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chromtrioxid" RELATED [ChemIDplus:] synonym: "anhydride chromique" RELATED [ChemIDplus:] synonym: "Chromsaeureanhydrid" RELATED [ChemIDplus:] synonym: "chromium(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromic trioxide" RELATED [ChemIDplus:] synonym: "Chrom(VI)-oxid" RELATED [ChEBI:] synonym: "chromic oxide" RELATED [NIST Chemistry WebBook:] synonym: "red oxide of chromium" RELATED [NIST Chemistry WebBook:] synonym: "trioxyde de chrome" RELATED [ChemIDplus:] synonym: "monochromium trioxide" RELATED [NIST Chemistry WebBook:] synonym: "chromic anhydride" RELATED [ChemIDplus:] synonym: "CrO3" RELATED [IUPAC:] synonym: "chromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO3" RELATED FORMULA [ChEBI:] synonym: "O=[Cr](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=WGLPBDUCMAPZCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: NIST Chemistry WebBook:1333-82-0 "CAS Registry Number" xref: ChemIDplus:1333-82-0 "CAS Registry Number" xref: MolBase:621 "MolBase" xref: MolBase:1204 "MolBase" xref: Reaxys:10773376 "Reaxys Registry Number" xref: Gmelin:15491 "Gmelin Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:48242 name: dichromium trioxide def: "A chromium oxide that has formula Cr2O3." [] synonym: "chromia" RELATED [ChemIDplus:] synonym: "green oxide of chromium" RELATED [ChemIDplus:] synonym: "Chrom(III)-oxid" RELATED [ChEBI:] synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium sesquioxide" RELATED [ChemIDplus:] synonym: "green chromium oxide" RELATED [ChemIDplus:] synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) sesquioxide" RELATED [ChemIDplus:] synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2O3" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]O[Cr]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=QDOXWKRWXJOMAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:11116 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1308-38-9 "CAS Registry Number" xref: ChemIDplus:1308-38-9 "CAS Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:48263 name: chromium dioxide def: "A chromium oxide that has formula CrO2." [] synonym: "chromium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chrom(IV)-oxid" RELATED [ChEBI:] synonym: "chromium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO2" RELATED [IUPAC:] synonym: "Chromdioxid" RELATED [ChEBI:] synonym: "CrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2O" RELATED InChI [ChEBI:] synonym: "InChIKey=AYTAKQFHWFYBMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:18391 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12018-01-8 "CAS Registry Number" xref: ChemIDplus:12018-01-8 "CAS Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:30728 name: triamminediperoxidochromium def: "A chromium coordination entity that has formula CrH9N3O4." [] synonym: "triamminediperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "mer-[Cr(NH3)3(O2)2]" RELATED [MolBase:] synonym: "CrH9N3O4" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFWXCLKOJUAPPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:883 "MolBase" xref: Gmelin:130836 "Gmelin Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:50368 name: tris(nicotinato)chromium def: "A chromium coordination entity that has formula C18H12CrN3O6." [] synonym: "chromium nicotinate" RELATED [ChemIDplus:] synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:] synonym: "O=C1O[Cr]23(OC(=O)C4=CC=C[N]2=C4)(OC(=O)C2=CC=C[N]3=C2)[N]2=CC1=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MSPQQAUTCRWLGR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64452-96-6 "CAS Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:50369 name: tris(picolinato)chromium def: "A chromium coordination entity that has formula C18H12CrN3O6." [] synonym: "2-pyridinecarboxylic acid, chromium salt" RELATED [ChemIDplus:] synonym: "chromium(III) trispicolinate" RELATED [ChemIDplus:] synonym: "chromium picolinate" RELATED [ChemIDplus:] synonym: "picolinic acid, chromium salt" RELATED [ChemIDplus:] synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium 2-pyridinecarboxylate" RELATED [ChemIDplus:] synonym: "tris(2-pyridinecarboxylato-N(1),O(2))chromium" RELATED [ChemIDplus:] synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:] synonym: "O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBDQOLKNTOMMTL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:392628 "Gmelin Registry Number" xref: ChemIDplus:14639-25-9 "CAS Registry Number" xref: Gmelin:1305220 "Gmelin Registry Number" xref: Beilstein:456376 "Beilstein Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:33034 name: tetranitrosylchromium def: "A chromium coordination entity that has formula CrN4O4." [] synonym: "tetranitrosylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitrosylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cr(NO)4]" RELATED [MolBase:] synonym: "CrN4O4" RELATED FORMULA [ChEBI:] synonym: "O=N[Cr](N=O)(N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4NO/c;4*1-2/q+4;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQMONNCDQRNIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1731 "MolBase" xref: Gmelin:26980 "Gmelin Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:25370 name: molybdenum molecular entity synonym: "molybdenum molecular entities" RELATED [ChEBI:] synonym: "molybdenum compounds" RELATED [ChEBI:] is_a: CHEBI:33741 relationship: has_part CHEBI:28685 [Term] id: CHEBI:35202 name: molybdenum coordination entity synonym: "molybdenum coordination compounds" RELATED [ChEBI:] synonym: "molybdenum coordination entities" RELATED [ChEBI:] is_a: CHEBI:25370 is_a: CHEBI:33861 [Term] id: CHEBI:30667 name: tetraperoxidomolybdate(2-) def: "A molybdenum coordination entity that has formula MoO8." [] synonym: "[Mo(O2)4](2-)" RELATED [MolBase:] synonym: "tetraperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Mo--]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLVJOAOXGDPQRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:896 "MolBase" xref: Gmelin:27039 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30696 name: trichloridooxidomolybdenum def: "A molybdenum coordination entity that has formula Cl3MoO." [] synonym: "[MoCl3O]" RELATED [MolBase:] synonym: "O=MoCl3" RELATED [ChEBI:] synonym: "trichloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridooxidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3MoO" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Mo.O/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYGRUQGJJFJQCK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:25938 "Gmelin Registry Number" xref: MolBase:1411 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30695 name: trichloridonitridomolybdenum def: "A molybdenum coordination entity that has formula Cl3MoN." [] synonym: "N#MoCl3" RELATED [ChEBI:] synonym: "trichloridonitridomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridonitridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl3N]" RELATED [MolBase:] synonym: "Cl3MoN" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Mo.N/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXSUIOJRXKWNOL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:81953 "Gmelin Registry Number" xref: MolBase:1359 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30713 name: trichloridoselenidomolybdenum def: "A molybdenum coordination entity that has formula Cl3MoSe." [] synonym: "Se=MoCl3" RELATED [ChEBI:] synonym: "trichloridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoselenidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl3Se]" RELATED [MolBase:] synonym: "Cl3MoSe" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ALMSDFXBBAUJSD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1395 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30409 name: iron-sulfur-molybdenum cofactor def: "A molybdenum coordination entity that has formula C7H6Fe7MoNO7S9." [] synonym: "7Fe-Mo-9S-X-homocitryl cluster" RELATED [UniProt:] synonym: "FeMoco" RELATED [COMe:] synonym: "C7H6Fe7MoNO7S9" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9O7.7Fe.Mo.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXAGKWUTUNXJFZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: COMe:MOL000083 "COMe" is_a: CHEBI:35202 relationship: has_part CHEBI:48796 [Term] id: CHEBI:36267 name: molybdenum oxoacid synonym: "molybdenum oxoacids" RELATED [ChEBI:] synonym: "oxoacids of molybdenum" RELATED [ChEBI:] synonym: "molybdenum oxoacid" EXACT [ChEBI:] is_a: CHEBI:36265 is_a: CHEBI:35202 [Term] id: CHEBI:25371 name: molybdic acid def: "A molybdenum oxoacid that has formula H2MoO4." [] synonym: "dihydroxidodioxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MoO4" RELATED [ChEBI:] synonym: "[MoO2(OH)2]" RELATED [ChEBI:] synonym: "molybdic(VI) acid" RELATED [ChemIDplus:] synonym: "molybdic acid" EXACT [NIST Chemistry WebBook:] synonym: "H2MoO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLAPMBHFAWRUQP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:26071 "Gmelin Registry Number" xref: ChemIDplus:7782-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-91-4 "CAS Registry Number" xref: ChEMBL:1292488 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:36263 is_a: CHEBI:36267 [Term] id: CHEBI:36266 name: dimolybdic acid def: "A molybdenum oxoacid that has formula H2Mo2O7." [] synonym: "dihydrogen(heptaoxidodimolybdate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)Mo(O)2OMo(O)2(OH)]" RELATED [ChEBI:] synonym: "mu-oxido-bis(hydroxidodioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Mo2O7" RELATED [IUPAC:] synonym: "H2Mo2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IKZCNEIJHFHRGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36267 relationship: is_conjugate_acid_of CHEBI:36268 [Term] id: CHEBI:30643 name: heptacyanomolybdate(5-) def: "A molybdenum coordination entity that has formula C7MoN7." [] synonym: "heptacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CN)7](5-)" RELATED [MolBase:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NUIMMHWFIJYECW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:284 "MolBase" xref: Gmelin:815456 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30642 name: heptacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C7MoN7." [] synonym: "[Mo(CN)7](4-)" RELATED [MolBase:] synonym: "heptacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LIVMYBBJDDHHDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:319 "MolBase" xref: Gmelin:815457 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30694 name: trans-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum def: "A molybdenum coordination entity that has formula C32H44MoN4P4." [] synonym: "trans-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:] synonym: "(OC-6-11)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:] synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LDPFEPHNZHOPME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:161358 "Gmelin Registry Number" xref: MolBase:736 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30693 name: cis-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum def: "A molybdenum coordination entity that has formula C32H44MoN4P4." [] synonym: "(OC-6-22)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:] synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:] synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LDPFEPHNZHOPME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:731 "MolBase" xref: Gmelin:161357 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30703 name: tetrathiomolybdate(2-) def: "A molybdenum coordination entity that has formula MoS4." [] synonym: "tetrathiomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(T-4)-tetrathioxomolybdate(2-)" RELATED [ChemIDplus:] synonym: "tetrasulfidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoS4](2-)" RELATED [MolBase:] synonym: "tetrathioxomolybdate(2-)" RELATED [ChemIDplus:] synonym: "tetrasulfidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrathiomolybdate" RELATED [ChemIDplus:] synonym: "thiomolybdate" RELATED [ChemIDplus:] synonym: "MoS4" RELATED FORMULA [ChEBI:] synonym: "[S-][Mo]([S-])(=S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.4S/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXVCSRUYMINUSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2452 "Gmelin Registry Number" xref: ChemIDplus:16330-92-0 "CAS Registry Number" xref: MolBase:788 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:37775 name: molybdenum oxide synonym: "molybdenum oxides" RELATED [ChEBI:] is_a: CHEBI:35202 [Term] id: CHEBI:37772 name: nonaoxidotrimolybdenum def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "trimolybdenum nonaoxide" RELATED [NIST Chemistry WebBook:] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O6(mu-O)3]" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O9]" RELATED [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Mo.9O" RELATED InChI [ChEBI:] synonym: "InChIKey=PTUMCTKUEJBCQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12163-83-6 "CAS Registry Number" xref: Gmelin:102390 "Gmelin Registry Number" is_a: CHEBI:37775 [Term] id: CHEBI:37774 name: cyclo-nonaoxidotrimolybdate(2-) def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O9](2-)" RELATED [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Mo.9O/q;;;;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XANKEDIWVADWTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2426764 "Gmelin Registry Number" is_a: CHEBI:37775 is_a: CHEBI:33660 [Term] id: CHEBI:37776 name: cyclo-nonaoxidotrimolybdate(1-) def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O9](-)" RELATED [ChEBI:] synonym: "[Mo3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Mo.9O/q;;;;;;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCNIBHSUPLESHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2426765 "Gmelin Registry Number" is_a: CHEBI:37775 is_a: CHEBI:33660 [Term] id: CHEBI:30627 name: molybdenum trioxide def: "A molybdenum oxide that has formula MoO3." [] synonym: "molybdenum(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO3" RELATED [IUPAC:] synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoO3]" RELATED [MolBase:] synonym: "MoO3" RELATED FORMULA [ChEBI:] synonym: "O=[Mo](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQOBWVOAYFWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:526 "MolBase" xref: Gmelin:100822 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1313-27-5 "CAS Registry Number" is_a: CHEBI:37775 [Term] id: CHEBI:48241 name: molybdenum halide is_a: CHEBI:35202 [Term] id: CHEBI:30712 name: molybdenum tetrafluoride def: "A molybdenum halide that has formula F4Mo." [] synonym: "molybdenum(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "MoF4" RELATED [IUPAC:] synonym: "[MoF4]" RELATED [MolBase:] synonym: "molybdenum tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LNDHQUDDOUZKQV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2153 "Gmelin Registry Number" xref: MolBase:417 "MolBase" xref: NIST Chemistry WebBook:23412-45-5 "CAS Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30626 name: molybdenum trichloride def: "A molybdenum halide that has formula Cl3Mo." [] synonym: "molybdenum(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MoCl3" RELATED [IUPAC:] synonym: "[MoCl3]" RELATED [MolBase:] synonym: "molybdenum trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromolybdenum" RELATED [ChemIDplus:] synonym: "trichloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Mo/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSSVQAGPXAAOPV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1761 "Gmelin Registry Number" xref: MolBase:1358 "MolBase" xref: ChemIDplus:13478-18-7 "CAS Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30625 name: molybdenum trifluoride def: "A molybdenum halide that has formula F3Mo." [] synonym: "molybdenum(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF3]" RELATED [MolBase:] synonym: "molybdenum trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "MoF3" RELATED [IUPAC:] synonym: "molybdenum(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F3Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3FH.Mo/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FASQHUUAEIASQS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:100825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20193-58-2 "CAS Registry Number" xref: MolBase:418 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30711 name: molybdenum pentafluoride def: "A molybdenum halide that has formula F5Mo." [] synonym: "[MoF5]" RELATED [MolBase:] synonym: "MoF5" RELATED [IUPAC:] synonym: "molybdenum pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) fluoride" RELATED [IUPAC:] synonym: "F5Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5FH.Mo/h5*1H;/q;;;;;+5/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJFDNVXVFBQDX-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13819-84-6 "CAS Registry Number" xref: MolBase:416 "MolBase" xref: Gmelin:2499 "Gmelin Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30635 name: molybdenum pentachloride def: "A molybdenum halide that has formula Cl5Mo." [] synonym: "[MoCl5]" RELATED [MolBase:] synonym: "pentachloromolybdenum" RELATED [ChemIDplus:] synonym: "molybdenum(5+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MoCl5" RELATED [IUPAC:] synonym: "pentachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.Mo/h5*1H;/q;;;;;+5/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=GICWIDZXWJGTCI-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10241-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10241-05-1 "CAS Registry Number" xref: MolBase:309 "MolBase" xref: Gmelin:2604 "Gmelin Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30708 name: molybdenum hexafluoride def: "A molybdenum halide that has formula F6Mo." [] synonym: "molybdenum(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF6]" RELATED [MolBase:] synonym: "MoF6" RELATED [IUPAC:] synonym: "hexafluoromolybdenum" RELATED [NIST Chemistry WebBook:] synonym: "molybdenum hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCOZMCCEKDUPY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7783-77-9 "CAS Registry Number" xref: ChemIDplus:7783-77-9 "CAS Registry Number" xref: MolBase:202 "MolBase" xref: Gmelin:2674 "Gmelin Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30634 name: molybdenum tetrachloride def: "A molybdenum halide that has formula Cl4Mo." [] synonym: "[MoCl4]" RELATED [MolBase:] synonym: "molybdenum tetrachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MoCl4" RELATED [IUPAC:] synonym: "tetrachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Mo/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OYMJNIHGVDEDFX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:517 "MolBase" xref: ChemIDplus:13320-71-3 "CAS Registry Number" xref: Gmelin:2465 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13320-71-3 "CAS Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30645 name: octacyanomolybdate(3-) def: "A molybdenum coordination entity that has formula C8MoN8." [] synonym: "octacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CN)8](3-)" RELATED [MolBase:] synonym: "octacyanidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCJREYIYHXQYTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:156 "MolBase" xref: Gmelin:143770 "Gmelin Registry Number" xref: Gmelin:83854 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30639 name: hexacyanomolybdate(3-) def: "A molybdenum coordination entity that has formula C6MoN6." [] synonym: "hexacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CN)6](3-)" RELATED [MolBase:] synonym: "hexacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVPMWVCVJOBCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:323 "MolBase" xref: Gmelin:815243 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30644 name: octacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C8MoN8." [] synonym: "octacyanidomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CN)8](4-)" RELATED [MolBase:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VNJQZMZKKKXDJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:152 "MolBase" xref: Gmelin:83852 "Gmelin Registry Number" xref: Gmelin:83853 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30698 name: tetrachloro(oxo)molybdenum def: "A molybdenum coordination entity that has formula Cl4MoO." [] synonym: "tetrachloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl4O]" RELATED [MolBase:] synonym: "tetrachloridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "MoCl4O" RELATED [IUPAC:] synonym: "tetrachlorooxomolybdenum" RELATED [IUPAC:] synonym: "O=MoCl4" RELATED [ChEBI:] synonym: "Cl4MoO" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UYEGPKGLVUUIGD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1524 "MolBase" xref: Gmelin:82276 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30718 name: trans-bis(dinitrogen)bis(dppe)molybdenum def: "A molybdenum coordination entity that has formula C52H48MoN4P4." [] synonym: "trans-[Mo(N2)2Dppe2]" RELATED [MolBase:] synonym: "(OC-6-11)-bis(dinitrogen)bis[ethane-1,2-diylbis(diphenylphosphane)]molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-[Mo(dppe)2(N2)2]" RELATED [IUPAC:] synonym: "C52H48MoN4P4" RELATED FORMULA [ChEBI:] synonym: "N#[N][Mo+4]123([N]#N)[P-](CC[P-]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(C[P-]2(c1ccccc1)c1ccccc1)[P-]3(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C26H24P2.Mo.2N2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;2*1-2/h2*1-20H,21-22H2;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYRIXZZLVGNMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:59731 "Gmelin Registry Number" xref: MolBase:747 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30646 name: hexaaquamolybdenum(3+) def: "A molybdenum coordination entity that has formula H12MoO6." [] synonym: "[Mo(OH2)6](3+)" RELATED [MolBase:] synonym: "hexaaquamolybdenum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquamolybdenum(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12MoO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mo+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SLMKFJLGFSWFJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49757 "Gmelin Registry Number" xref: MolBase:552 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30716 name: tetrafluoro(oxo)molybdenum def: "A molybdenum coordination entity that has formula F4MoO." [] synonym: "tetrafluoridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF4O]" RELATED [MolBase:] synonym: "tetrafluoridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "O=MoF4" RELATED [ChEBI:] synonym: "F4MoO" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YNQWRUOYFUZKDU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:522 "MolBase" xref: Gmelin:101090 "Gmelin Registry Number" xref: Gmelin:555842 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30791 name: tetrachloridobis(pyridine)molybdenum def: "A molybdenum coordination entity that has formula C10H10Cl4MoN2." [] synonym: "tetrachloridobis(pyridine)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl4(py)2]" RELATED [IUPAC:] synonym: "[MoCl4Py2]" RELATED [MolBase:] synonym: "tetrachloridobis(pyridine)molybdenum(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Cl4MoN2" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXMZHCWKRBEVLI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:1047141 "Gmelin Registry Number" xref: MolBase:571 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30641 name: hexacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C6MoN6." [] synonym: "hexacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CN)6](4-)" RELATED [MolBase:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DMKYKIOPCHJPPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:364683 "Gmelin Registry Number" xref: MolBase:321 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30709 name: hexafluoromolybdate(2-) def: "A molybdenum coordination entity that has formula F6Mo." [] synonym: "hexafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoromolybdate(2-)" EXACT [IUPAC:] synonym: "[MoF6](2-)" RELATED [MolBase:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDSCFZKYADRQA-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:217720 "Gmelin Registry Number" xref: MolBase:1513 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30714 name: tetrafluoro(selenoxo)molybdenum def: "A molybdenum coordination entity that has formula F4MoSe." [] synonym: "tetrafluoridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoselenidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF4Se]" RELATED [MolBase:] synonym: "F4MoSe" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo.Se/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AKJWDGGXUZAMHK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1049 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30715 name: tetrafluoro(thioxo)molybdenum def: "A molybdenum coordination entity that has formula F4MoS." [] synonym: "[MoF4S]" RELATED [MolBase:] synonym: "tetrafluoridosulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridosulfidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4MoS" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UZGZZKHMWOJZSQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1048 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:52018 name: tetracarbonylbis(hexamethylphosphorous triamide)molybdenum def: "A molybdenum coordination entity that has formula C16H36MoN6O4P2." [] synonym: "tetracarbonyl[bis(N,N,N',N,N'',N''-hexamethylphosphorous triamide-kappaP)]molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo(CO)4{P(NMe2)3}2]" RELATED [ChEBI:] synonym: "tetracarbonylbis(hexamethylphosphorous triamide-P)molybdenum" RELATED [NIST Chemistry WebBook:] synonym: "tetracarbonylbis(tris(dimethylamine)phosphine)molybdenum" RELATED [NIST Chemistry WebBook:] synonym: "C16H36MoN6O4P2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CN(C)[P-](N(C)C)(N(C)C)[Mo++](C#[O])(C#[O])(C#[O])(C#[O])[P-](N(C)C)(N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H18N3P.4CO.Mo/c2*1-7(2)10(8(3)4)9(5)6;4*1-2;/h2*1-6H3;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRPWFDPCHCSIQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2317687 "Gmelin Registry Number" xref: NIST Chemistry WebBook:27342-90-1 "CAS Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:37237 name: elemental molybdenum is_a: CHEBI:25370 [Term] id: CHEBI:37238 name: dimolybdenum def: "An elemental molybdenum that has formula Mo2." [] synonym: "dimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum dimer" RELATED [NIST Chemistry WebBook:] synonym: "Mo2" RELATED FORMULA [ChEBI:] synonym: "[Mo]#[Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGHDMISTQPRNRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25327 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12596-54-2 "CAS Registry Number" is_a: CHEBI:37237 [Term] id: CHEBI:33742 name: tungsten molecular entity synonym: "tungsten molecular entity" EXACT [ChEBI:] synonym: "tungsten compounds" RELATED [ChEBI:] synonym: "tungsten molecular entities" RELATED [ChEBI:] is_a: CHEBI:33741 relationship: has_part CHEBI:27998 [Term] id: CHEBI:35233 name: tungsten coordination entity synonym: "tungsten coordination compounds" RELATED [ChEBI:] synonym: "tungsten coordination entities" RELATED [ChEBI:] synonym: "tungsten coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:33742 [Term] id: CHEBI:30522 name: hexamethyltungsten def: "A tungsten coordination entity that has formula C6H18W." [] synonym: "hexamethyltungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexamethyl tungsten" RELATED [NIST Chemistry WebBook:] synonym: "[WMe6]" RELATED [MolBase:] synonym: "C6H18W" RELATED FORMULA [ChEBI:] synonym: "C[W](C)(C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CH3.W/h6*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=XWAZCLPCQDERBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:36133-73-0 "CAS Registry Number" xref: MolBase:57 "MolBase" xref: Gmelin:505585 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:30523 name: octacyanotungstate(3-) def: "A tungsten coordination entity that has formula C8N8W." [] synonym: "[W(CN)8](3-)" RELATED [MolBase:] synonym: "octacyanidotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEDRCTQXKWMYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:28897 "Gmelin Registry Number" xref: MolBase:449 "MolBase" is_a: CHEBI:35233 [Term] id: CHEBI:30524 name: octacyanotungstate(4-) def: "A tungsten coordination entity that has formula C8N8W." [] synonym: "[W(CN)8](4-)" RELATED [MolBase:] synonym: "octacyanidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "N#C[W-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWKDNILKAJQNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:124 "MolBase" xref: Gmelin:144178 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:33481 name: diphosphooctadecatungstate(6-) def: "A metal oxide cage compound that has formula O62P2W18." [] synonym: "tetrapentacontaoxidobis(tetraoxidophosphato)octadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dohexacontaoxido(diphosphorusoctadecatungsten)ate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphooctadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[W18O54(PO4)2](6-)" RELATED [IUPAC:] synonym: "diphosphooctadecatungstate(VI)" RELATED [IUPAC:] synonym: "[P2W18O62](6-)" RELATED [IUPAC:] synonym: "OCTADECATUNGSTENYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "O62P2W18" RELATED FORMULA [PDBeChem:] synonym: "[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IJIMKZZSWWOQQM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: PDBeChem:WO2 "PDBeChem" xref: Gmelin:33765 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:35365 [Term] id: CHEBI:36272 name: tungstic acid def: "A tungsten coordination entity that has formula H2O4W." [] synonym: "tungstic(VI) acid" RELATED [ChemIDplus:] synonym: "[WO2(OH)2]" RELATED [ChEBI:] synonym: "dihydroxidodioxidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen wolframate" RELATED [ChemIDplus:] synonym: "H2WO4" RELATED [IUPAC:] synonym: "H2O4W" RELATED FORMULA [ChEBI:] synonym: "[H]O[W](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CMPGARWFYBADJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-03-1 "CAS Registry Number" xref: Gmelin:82224 "Gmelin Registry Number" is_a: CHEBI:35233 relationship: is_conjugate_acid_of CHEBI:36271 [Term] id: CHEBI:37771 name: tungsten hexachloride def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "wolfram hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "Wolframhexachlorid" RELATED [ChEBI:] synonym: "tungsten(VI) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "WCl6" RELATED [IUPAC:] synonym: "tungsten(6+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungsten" RELATED [ChemIDplus:] synonym: "hexachloridotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "[WCl6]" RELATED [MolBase:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXUAIFQMJJFB-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2883 "Gmelin Registry Number" xref: MolBase:310 "MolBase" xref: NIST Chemistry WebBook:13283-01-7 "CAS Registry Number" xref: ChemIDplus:13283-01-7 "CAS Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:53394 name: phosphotungstic acid macromolecule def: "A heteropolyacid macromolecule with the formula H3PW12O40." [] synonym: "tungstophosphoric acid" RELATED [SUBMITTER:] synonym: "phosphotungstic acid" RELATED [ChEBI:] synonym: "12-phosphotungstic acid" RELATED [SUBMITTER:] synonym: "12-Wolframophosphoric acid" RELATED [ChemIDplus:] synonym: "PTA" RELATED [SUBMITTER:] synonym: "12-tungstophosphoric acid" RELATED [SUBMITTER:] synonym: "dodecatungstophosphoric acid" RELATED [SUBMITTER:] synonym: "TPA" RELATED [SUBMITTER:] synonym: "H3O40PW12" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1343-93-7 "CAS Registry Number" xref: Gmelin:2083699 "Gmelin Registry Number" xref: Gmelin:19286 "Gmelin Registry Number" xref: ChemIDplus:12067-99-1 "CAS Registry Number" xref: Gmelin:9735 "Gmelin Registry Number" is_a: CHEBI:53393 is_a: CHEBI:35233 [Term] id: CHEBI:61432 name: phosphotungstic acid polymer def: "A heteropolyacid polymer, composed of phosphotungstic acid macromolecules." [] synonym: "12-tungstophosphoric acid" RELATED [ChEBI:] synonym: "tungstophosphoric acid" RELATED [ChEBI:] synonym: "phosphotungstic acid" RELATED [ChEBI:] synonym: "dodecatungstophosphoric acid" RELATED [ChEBI:] synonym: "12-Wolframophosphoric acid" RELATED [ChEBI:] synonym: "12-phosphotungstic acid" RELATED [ChEBI:] synonym: "TPA" RELATED [ChEBI:] synonym: "PTA" RELATED [ChEBI:] is_a: CHEBI:61431 relationship: has_part CHEBI:53394 [Term] id: CHEBI:37799 name: tungsten oxide is_a: CHEBI:33742 [Term] id: CHEBI:37791 name: nonaoxidotritungsten def: "A tungsten oxide that has formula O9W3." [] synonym: "[W3O6(mu-O)3]" RELATED [ChEBI:] synonym: "(WO3)3" RELATED [NIST Chemistry WebBook:] synonym: "W3O9" RELATED [NIST Chemistry WebBook:] synonym: "tritungsten nonaoxide" RELATED [NIST Chemistry WebBook:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungsten)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten oxide" RELATED [NIST Chemistry WebBook:] synonym: "[W3O9]" RELATED [ChEBI:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/9O.3W" RELATED InChI [ChEBI:] synonym: "InChIKey=QGLKJKCYBOYXKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12165-37-6 "CAS Registry Number" xref: Gmelin:534255 "Gmelin Registry Number" is_a: CHEBI:37799 [Term] id: CHEBI:37792 name: cyclo-nonaoxidotritungstate(2-) def: "A tungsten oxide that has formula O9W3." [] synonym: "[W3O9](2-)" RELATED [ChEBI:] synonym: "[W3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/9O.3W/q;;;;;;;2*-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VFMOOLNNPFTQBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2426763 "Gmelin Registry Number" is_a: CHEBI:33660 is_a: CHEBI:37799 [Term] id: CHEBI:37795 name: cyclo-nonaoxidotritungstate(1-) def: "A tungsten oxide that has formula O9W3." [] synonym: "[W3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[W3O9](-)" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/9O.3W/q;;;;;;;;-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZRYWXQDNSIGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2234376 "Gmelin Registry Number" is_a: CHEBI:33660 is_a: CHEBI:37799 [Term] id: CHEBI:37224 name: seaborgium molecular entity is_a: CHEBI:33741 relationship: has_part CHEBI:33351 [Term] id: CHEBI:33743 name: manganese group molecular entity synonym: "manganese group molecular entities" RELATED [ChEBI:] synonym: "manganese group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33352 [Term] id: CHEBI:25154 name: manganese molecular entity synonym: "manganese molecular entity" EXACT [ChEBI:] synonym: "manganese molecular entities" RELATED [ChEBI:] synonym: "manganese compounds" RELATED [ChEBI:] is_a: CHEBI:33743 relationship: has_part CHEBI:18291 [Term] id: CHEBI:35115 name: elemental manganese is_a: CHEBI:25154 [Term] id: CHEBI:33011 name: manganide def: "An elemental manganese that has formula Mn." [] synonym: "manganide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn(-)" RELATED [IUPAC:] synonym: "manganide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese, ion (Mn1-)" RELATED [ChemIDplus:] synonym: "manganese(1-)" RELATED [ChemIDplus:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAKRLAGTRUNQIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22325-60-6 "CAS Registry Number" xref: Gmelin:174972 "Gmelin Registry Number" is_a: CHEBI:35115 [Term] id: CHEBI:35154 name: manganese(0) def: "An elemental manganese that has formula Mn." [] synonym: "manganese(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese" RELATED [IUPAC:] synonym: "Mn(0)" RELATED [ChEBI:] synonym: "colloidal manganese" RELATED [NIST Chemistry WebBook:] synonym: "Mnn" RELATED [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn" RELATED InChI [ChEBI:] synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7439-96-5 "CAS Registry Number" is_a: CHEBI:35115 [Term] id: CHEBI:35117 name: manganese coordination entity synonym: "manganese coordination entities" RELATED [ChEBI:] synonym: "manganese coordination compounds" RELATED [ChEBI:] synonym: "manganese coordination entity" EXACT [ChEBI:] is_a: CHEBI:25154 is_a: CHEBI:33861 [Term] id: CHEBI:35116 name: manganese oxoacid synonym: "manganese oxoacids" RELATED [ChEBI:] synonym: "manganese oxoacid" EXACT [ChEBI:] is_a: CHEBI:35117 [Term] id: CHEBI:35119 name: manganic acid def: "A manganese oxoacid that has formula H2MnO4." [] synonym: "tetraoxomanganic(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic acid" EXACT [IUPAC:] synonym: "H2MnO4" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "Mangansaeure" RELATED [ChEBI:] synonym: "manganic(VI) acid" RELATED [ChEBI:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CVMIVKAWUQZOBP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:277885 "Gmelin Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:35123 [Term] id: CHEBI:35124 name: permanganic acid def: "A manganese oxoacid that has formula HMnO4." [] synonym: "Uebermangansaeure" RELATED [ChEBI:] synonym: "hydroxidotrioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO3(OH)]" RELATED [IUPAC:] synonym: "tetraoxomanganic(1-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Mangan(VII)-saeure" RELATED [ChEBI:] synonym: "manganic(VII) acid" RELATED [ChEBI:] synonym: "permanganic acid" EXACT [IUPAC:] synonym: "hydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Permangansaeure" RELATED [ChEBI:] synonym: "HMnO4" RELATED [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJBYBXHCMWGGRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:25981 "Gmelin Registry Number" xref: ChemIDplus:13465-41-3 "CAS Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:25939 [Term] id: CHEBI:35125 name: hypomanganic acid def: "A manganese oxoacid that has formula H3MnO4." [] synonym: "tetraoxomanganic(3-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic(V) acid" RELATED [ChEBI:] synonym: "trihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO(OH)3]" RELATED [IUPAC:] synonym: "H3MnO4" RELATED [IUPAC:] synonym: "H3MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LVCIDEMNVARSJY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:277887 "Gmelin Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:35126 [Term] id: CHEBI:52497 name: maneb def: "A polymeric complex of manganese with the ethylene bis(dithiocarbamate) anionic ligand." [] synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']manganese" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC:] synonym: "C4H6MnN2S4" RELATED FORMULA [ChEBI:] synonym: "[Mn++].[S-]C(=S)NCCNC([S-])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSNLCVSTHTHJA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:12427-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C15231 "KEGG COMPOUND" xref: ChEMBL:561931 "ChEMBL COMPOUND" xref: Beilstein:3747585 "Beilstein Registry Number" xref: ChemIDplus:12427-38-2 "CAS Registry Number" relationship: has_role CHEBI:24127 is_a: CHEBI:33839 is_a: CHEBI:35117 [Term] id: CHEBI:26865 name: technetium molecular entity synonym: "technetium compounds" RELATED [ChEBI:] synonym: "technetium molecular entity" EXACT [ChEBI:] synonym: "technetium molecular entities" RELATED [ChEBI:] relationship: has_part CHEBI:33353 is_a: CHEBI:33743 [Term] id: CHEBI:37225 name: rhenium molecular entity synonym: "rhenium molecular entities" RELATED [ChEBI:] synonym: "rhenium molecular entity" EXACT [ChEBI:] synonym: "rhenium compounds" RELATED [ChEBI:] is_a: CHEBI:33743 relationship: has_part CHEBI:49882 [Term] id: CHEBI:37241 name: rhenium coordination entity synonym: "rhenium coordination compounds" RELATED [ChEBI:] synonym: "rhenium coordination entities" RELATED [ChEBI:] synonym: "rhenium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:37225 [Term] id: CHEBI:49851 name: tricarbonyl(1,10-phenanthroline)rhenium(1+) alt_id: CHEBI:37244 alt_id: CHEBI:49850 def: "A rhenium coordination entity that has formula C15H8N2O3Re." [] synonym: "tricarbonyl(1,10-phenanthroline)rhenium(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricarbonyl(1,10-phenanthroline)rhenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" RELATED [PDBeChem:] synonym: "C15H8N2O3Re" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCPVAMYUZCTTHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:153670 "Gmelin Registry Number" xref: PDBeChem:REP "PDBeChem" is_a: CHEBI:37241 [Term] id: CHEBI:37226 name: bohrium molecular entity is_a: CHEBI:33743 relationship: has_part CHEBI:33355 [Term] id: CHEBI:33744 name: iron group molecular entity synonym: "iron group molecular entity" EXACT [ChEBI:] synonym: "iron group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33356 [Term] id: CHEBI:24873 name: iron molecular entity synonym: "iron molecular entities" RELATED [ChEBI:] synonym: "iron molecular entity" EXACT [ChEBI:] synonym: "iron compounds" RELATED [ChEBI:] relationship: has_part CHEBI:18248 is_a: CHEBI:33744 [Term] id: CHEBI:33892 name: iron coordination entity synonym: "iron coordination compounds" RELATED [ChEBI:] synonym: "iron coordination entities" RELATED [ChEBI:] synonym: "iron coordination entity" EXACT [ChEBI:] is_a: CHEBI:24873 is_a: CHEBI:33861 [Term] id: CHEBI:30998 name: amminepentacyanoferrate(3-) def: "An iron coordination entity that has formula C5H3FeN6." [] synonym: "amminepentacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(CN)5(NH3)](3-)" RELATED [MolBase:] synonym: "amminepentacyanoferrate(II)" RELATED [IUPAC:] synonym: "(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)" RELATED [ChemIDplus:] synonym: "amminepentacyanoferrate(3-)" EXACT [IUPAC:] synonym: "amminepentacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3FeN6" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;" RELATED InChI [ChEBI:] synonym: "InChIKey=WMAIYLSNHFAPPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3760 "Gmelin Registry Number" xref: ChemIDplus:13717-31-2 "CAS Registry Number" xref: MolBase:242 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:5020 name: ferricyanide def: "An iron coordination entity that has formula C6FeN6." [] synonym: "hexacyanoferrate(3-)" RELATED [IUPAC:] synonym: "[Fe(CN)6](3-)" RELATED [IUPAC:] synonym: "hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanoferrate III" RELATED [ChemIDplus:] synonym: "hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "ferric hexacyanide" RELATED [ChemIDplus:] synonym: "Hexacyanoferrate(III)" RELATED [KEGG COMPOUND:] synonym: "Ferricyanide" EXACT [KEGG COMPOUND:] synonym: "Hexazyanoferrat(III)" RELATED [ChEBI:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRWNKXHVYMVLCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:79 "MolBase" xref: Gmelin:3975 "Gmelin Registry Number" xref: KEGG COMPOUND:13408-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C00324 "KEGG COMPOUND" xref: ChemIDplus:13408-62-3 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:36296 name: hexacyanoferrate(3-) salt synonym: "ferricyanides" RELATED [ChEBI:] synonym: "hexacyanoferrate(3-) salts" RELATED [ChEBI:] synonym: "ferricyanide salts" RELATED [ChEBI:] synonym: "hexacyanoferrate(3-) salt" EXACT [ChEBI:] is_a: CHEBI:36295 relationship: has_part CHEBI:5020 [Term] id: CHEBI:30062 name: sodium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6FeN6Na3." [] synonym: "trisodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "Na3[Fe(CN)6]" RELATED [IUPAC:] synonym: "sodium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "sodium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanoferrate(III)" RELATED [IUPAC:] synonym: "Natriumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "sodium ferricyanide" RELATED [ChemIDplus:] synonym: "C6FeN6Na3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGUMNKICOFGUCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14217-21-1 "CAS Registry Number" is_a: CHEBI:36296 [Term] id: CHEBI:5032 name: ferrocyanide def: "An iron coordination entity that has formula C6FeN6." [] synonym: "Ferrocyanide" EXACT [KEGG COMPOUND:] synonym: "[Fe(CN)6](4-)" RELATED [IUPAC:] synonym: "Hexacyanoferrate II" RELATED [ChemIDplus:] synonym: "hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanoferrate(II)" RELATED [KEGG COMPOUND:] synonym: "Hexazyanoferrat(II)" RELATED [ChEBI:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ORXDSIPBTFAEKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13408-63-4 "CAS Registry Number" xref: Gmelin:3974 "Gmelin Registry Number" xref: MolBase:203 "MolBase" xref: KEGG COMPOUND:C01913 "KEGG COMPOUND" xref: ChemIDplus:13408-63-4 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:36294 name: hexacyanoferrate(4-) salt synonym: "hexacyanoferrate(4-) salt" EXACT [ChEBI:] synonym: "hexacyanoferrate(4-) salts" RELATED [ChEBI:] synonym: "ferrocyanides" RELATED [ChEBI:] synonym: "ferrocyanide salts" RELATED [ChEBI:] relationship: has_part CHEBI:5032 is_a: CHEBI:36295 [Term] id: CHEBI:30069 name: ferric ferrocyanide def: "A hexacyanoferrate(4-) salt that has formula C18Fe7N18." [] synonym: "iron(III) hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Turnbulls Blau" RELATED [ChEBI:] synonym: "iron(3+) ferrocyanide" RELATED [ChemIDplus:] synonym: "Fe4[Fe(CN)6]3" RELATED [IUPAC:] synonym: "Preussischblau" RELATED [ChEBI:] synonym: "iron(3+) hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Prussian Blue" RELATED [ChemIDplus:] synonym: "iron(3+) hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "iron(III) hexacyanoferrate(II)" RELATED [IUPAC:] synonym: "ferric ferrocyanide" EXACT [ChemIDplus:] synonym: "Berliner Blau" RELATED [ChEBI:] synonym: "C18Fe7N18" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNMNDNSFJMUUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14038-43-8 "CAS Registry Number" xref: Gmelin:1093743 "Gmelin Registry Number" is_a: CHEBI:36294 [Term] id: CHEBI:30061 name: sodium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6FeN6Na4." [] synonym: "tetrasodium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "Natriumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "sodium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ferrocyanide" RELATED [ChemIDplus:] synonym: "sodium hexacyanoferrate(II)" RELATED [ChemIDplus:] synonym: "Na4[Fe(CN)6]" RELATED [IUPAC:] synonym: "sodium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "tetrasodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6FeN6Na4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBOWFEZVRNRJBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13601-19-9 "CAS Registry Number" is_a: CHEBI:36294 [Term] id: CHEBI:7596 name: nitroprusside def: "An iron coordination entity that has formula C5FeN6O." [] synonym: "[Fe(CN)5(NO)](2-)" RELATED [IUPAC:] synonym: "Nitroprusside" EXACT [KEGG COMPOUND:] synonym: "Nitroferricyanide" RELATED [ChemIDplus:] synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPOIVQEUUCDQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:329 "MolBase" xref: KEGG COMPOUND:15078-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C07269 "KEGG COMPOUND" xref: ChemIDplus:15078-28-1 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30651 name: hexakis(pyridine)iron(2+) def: "An iron coordination entity that has formula C30H30FeN6." [] synonym: "hexakis(pyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(py)6](2+)" RELATED [IUPAC:] synonym: "hexakis(pyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FePy6](2+)" RELATED [MolBase:] synonym: "C30H30FeN6" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Fe++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JQENBGDGOUSDIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:225 "MolBase" xref: Gmelin:163407 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30408 name: iron-sulfur cluster alt_id: CHEBI:24878 alt_id: CHEBI:5976 def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." [] synonym: "Fe-S cluster" RELATED [UniProt:] synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe-S clusters" RELATED [IUBMB:] synonym: "[nFe-xS]" RELATED [IUBMB:] synonym: "iron-sulfur clusters" RELATED [ChEBI:] synonym: "Iron-sulfur" RELATED [KEGG COMPOUND:] xref: COMe:BIM000452 "COMe" xref: KEGG COMPOUND:C00824 "KEGG COMPOUND" is_a: CHEBI:33892 is_a: CHEBI:25214 [Term] id: CHEBI:48796 name: iron-sulfur-molybdenum cluster alt_id: CHEBI:35234 alt_id: CHEBI:48794 def: "An iron-sulfur cluster containing 7 iron atoms, 9 sulfur atoms and a molybdenum atom." [] synonym: "Fe7MoS9 cluster" RELATED [COMe:] synonym: "molybdenum-iron-sulfur" RELATED [UniProt:] synonym: "FE-MO-S CLUSTER" RELATED [PDBeChem:] synonym: "Fe7MoS9" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61" RELATED SMILES [ChEBI:] synonym: "InChI=1S/7Fe.Mo.9S" RELATED InChI [ChEBI:] synonym: "InChIKey=UZRXIPMKRKMLQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000081 "COMe" xref: PDBeChem:CFM "PDBeChem" is_a: CHEBI:30408 [Term] id: CHEBI:60504 name: iron-sulfur-iron cofactor def: "P-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name)" [] synonym: "8Fe-9S-X-homocitryl cluster" RELATED [UniProt:] synonym: "C7H6Fe8NO7S9" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Fe]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9O7.8Fe.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMDOGOORSYDTG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18378646 "PubMed citation" is_a: CHEBI:30408 [Term] id: CHEBI:64606 name: Fe3S4 iron-sulfur cluster def: "An iron-sulfur cluster containing three iron atoms and four sulfur atoms." [] synonym: "3 iron, 4 sulfur cluster" RELATED [SUBMITTER:] is_a: CHEBI:30408 [Term] id: CHEBI:49883 name: tetra-mu3-sulfido-tetrairon alt_id: CHEBI:21139 alt_id: CHEBI:49880 synonym: "[Fe4S4]" RELATED [ChEBI:] synonym: "[Fe4S4] cluster" RELATED [ChEBI:] synonym: "[4Fe-4S] cluster" RELATED [IUBMB:] synonym: "tetra-mu3-sulfido-tetrairon" EXACT IUPAC_NAME [IUPAC:] synonym: "4Fe-4S" RELATED [UniProt:] synonym: "IRON/SULFUR CLUSTER" RELATED [PDBeChem:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] xref: PDBeChem:FS4 "PDBeChem" xref: COMe:MOL000131 "COMe" xref: PDBeChem:SF4 "PDBeChem" is_a: CHEBI:64606 [Term] id: CHEBI:26930 name: tetrakis-L-cysteinyl tetrairon tetrasulfide is_a: CHEBI:49883 [Term] id: CHEBI:33725 name: tetra-mu3-sulfido-tetrairon(0) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[Fe4S4](0)" RELATED [ChEBI:] synonym: "4Fe-4S cluster" RELATED [UniProt:] synonym: "Fe4S4" RELATED [IUPAC:] synonym: "tetra-mu3-sulfido-tetrairon" RELATED [IUPAC:] synonym: "[Fe4(mu3-S)4]" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.4S" RELATED InChI [ChEBI:] synonym: "InChIKey=LJBDFODJNLIPKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1042759 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33723 name: tetra-mu3-sulfido-tetrairon(1+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[4Fe-4S](1+)" RELATED [IUBMB:] synonym: "tetra-mu3-sulfido-tetrairon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4(+)" RELATED [IUPAC:] synonym: "[Fe4S4](+)" RELATED [ChEBI:] synonym: "[Fe4(mu3-S)4](+)" RELATED [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.4S/q;;;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ISVAEKDKOPJTJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101580 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33722 name: tetra-mu3-sulfido-tetrairon(2+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[Fe4S4](2+)" RELATED [ChEBI:] synonym: "Fe4S4(2+)" RELATED [IUPAC:] synonym: "[4Fe-4S](2+)" RELATED [IUBMB:] synonym: "tetra-mu3-sulfido-tetrairon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe4(mu3-S)4](2+)" RELATED [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.4S/q;;2*+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YEAYMLBNRJYVPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82631 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33724 name: tetra-mu3-sulfido-tetrairon(3+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[4Fe-4S](3+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](3+)" RELATED [ChEBI:] synonym: "[Fe4S4](3+)" RELATED [ChEBI:] synonym: "Fe4S4(3+)" RELATED [IUPAC:] synonym: "tetra-mu3-sulfido-tetrairon(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.4S/q;3*+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVNICLAQFAOBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101581 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:64607 name: Fe4S4 iron-sulfur cluster def: "An iron-sulfur cluster containing four iron atoms and four sulfur atoms." [] synonym: "4 iron, 4 sulfur cluster" RELATED [SUBMITTER:] is_a: CHEBI:30408 [Term] id: CHEBI:49601 name: Fe2S2 iron-sulfur cluster alt_id: CHEBI:21134 alt_id: CHEBI:64605 alt_id: CHEBI:49600 def: "An iron-sulfur cluster containing two iron atoms and two sulfur atoms." [] synonym: "2Fe-2S" RELATED [UniProt:] synonym: "2 iron, 2 sulfur cluster" RELATED [SUBMITTER:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:30408 [Term] id: CHEBI:22897 name: bis-L-cysteinyl bis-L-histidino diiron disulfide is_a: CHEBI:49601 [Term] id: CHEBI:26928 name: tetrakis-L-cysteinyl diiron disulfide is_a: CHEBI:49601 [Term] id: CHEBI:33737 name: di-mu-sulfido-diiron(2+) def: "A Fe2S2 iron-sulfur cluster that has formula Fe2S2." [] synonym: "[Fe2S2](2+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe2(mu-S)2](2+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2Fe-2S](2+)" RELATED [IUBMB:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe+]S[Fe+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.2S/q2*+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOVBBGAMBLACL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25647 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:33738 name: di-mu-sulfido-diiron(1+) def: "A Fe2S2 iron-sulfur cluster that has formula Fe2S2." [] synonym: "[2Fe-2S](1+)" RELATED [IUBMB:] synonym: "di-mu-sulfido-diiron(II,III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe2(mu-S)2](+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe2S2](+)" RELATED [ChEBI:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]S[Fe+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.2S/q;+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MAGIRAZQQVQNKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1485588 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:33739 name: di-mu-sulfido-diiron(0) def: "A Fe2S2 iron-sulfur cluster that has formula Fe2S2." [] synonym: "di-mu-sulfido-diiron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe2S2](0)" RELATED [ChEBI:] synonym: "[2Fe-2S] cluster" RELATED [IUBMB:] synonym: "2Fe-2S cluster" RELATED [UniProt:] synonym: "di-mu-sulfidodiiron" RELATED [ChEBI:] synonym: "[Fe2S2] cluster" RELATED [ChEBI:] synonym: "[Fe2(mu-S)2](0)" RELATED [ChEBI:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]S[Fe]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.2S" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXDOXVAJZFRNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:FES "PDBeChem" xref: Gmelin:1780995 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:21135 name: Fe3S2 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:27145 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino nickel triiron disulfide trioxide is_a: CHEBI:21135 [Term] id: CHEBI:27144 name: tris-L-cysteinyl L-cysteine persulfido L-glutamato L-histidino L-serinyl nickel triiron disulfide trioxide is_a: CHEBI:21135 [Term] id: CHEBI:21136 name: Fe3S3 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:27149 name: tris-L-cysteinyl triiron trisulfide is_a: CHEBI:21136 [Term] id: CHEBI:21137 name: tri-mu-sulfido-mu3-sulfido-triiron synonym: "[3Fe-4S] cluster" RELATED [IUBMB:] synonym: "3Fe-4S" RELATED [UniProt:] synonym: "[Fe3S4] cluster" RELATED [ChEBI:] synonym: "FE3-S4 CLUSTER" RELATED [PDBeChem:] synonym: "cuboidal Fe3S4 cluster" RELATED [COMe:] synonym: "[Fe3S4]" RELATED [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] xref: PDBeChem:FS3 "PDBeChem" xref: COMe:MOL000132 "COMe" is_a: CHEBI:30408 [Term] id: CHEBI:22896 name: bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27143 name: tris-L-cysteinyl L-aspartato tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27141 name: tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27142 name: tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27147 name: tris-L-cysteinyl L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27148 name: tris-L-cysteinyl triiron tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:33740 name: tri-mu-sulfido-mu3-sulfido-triferrate(2-) def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe3S4](2-)" RELATED [ChEBI:] synonym: "[3Fe-4S](2-)" RELATED [IUBMB:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Fe.4S/q;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCPXJLJVCGFYTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:47402 name: tri-mu-sulfido-mu3-sulfido-triiron(0) alt_id: CHEBI:33750 alt_id: CHEBI:47401 def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "3Fe-4S cluster" RELATED [UniProt:] synonym: "[Fe3S4](0)" RELATED [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "[3Fe-4S](0)" RELATED [IUBMB:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2S[Fe]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Fe.4S" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXHZBQOKRZXKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:33751 name: tri-mu-sulfido-mu3-sulfido-triiron(1+) def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[3Fe-4S](+)" RELATED [ChEBI:] synonym: "[Fe3S4](+)" RELATED [ChEBI:] synonym: "[3Fe-4S](1+)" RELATED [IUBMB:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2S[Fe+]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Fe.4S/q;;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RPARODLSPIFIOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:21138 name: Fe4S2 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:27146 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino tetrairon disulfide trioxide is_a: CHEBI:21138 [Term] id: CHEBI:21140 name: Fe4S5 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:25884 name: pentakis-L-cysteinyl L-histidino nickel tetrairon pentasulfide is_a: CHEBI:21140 [Term] id: CHEBI:21141 name: Fe6S6 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:24563 name: hexakis-L-cysteinyl hexairon hexasulfide is_a: CHEBI:21141 [Term] id: CHEBI:21142 name: Fe7S9 iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:21277 name: L-cysteinyl-L-histidino-homocitryl molybdenum heptairon nonasulfide is_a: CHEBI:21142 [Term] id: CHEBI:21143 name: Fe8S7 iron-sulfur cluster def: "An iron-sulfur cluster containing 8 iron atoms and 7 sulfur atoms." [] synonym: "Fe8S7 iron-sulfur cluster" EXACT [UniProt:] synonym: "Fe8S9R7" RELATED FORMULA [ChEBI:] synonym: "[*][S]1[Fe]2[S]3[Fe]([*])([*])[S]4[Fe]3([*])[S]2[Fe]42[S]([*])[Fe]34[S]5[Fe]6([*])[S]7[Fe]5([*])S23[Fe]17[S]46" RELATED SMILES [ChEBI:] is_a: CHEBI:30408 [Term] id: CHEBI:24562 name: hexakis-L-cysteinyl L-serinyl octairon heptasulfide is_a: CHEBI:21143 [Term] id: CHEBI:21144 name: FeS iron-sulfur cluster is_a: CHEBI:30408 [Term] id: CHEBI:26929 name: tetrakis-L-cysteinyl iron is_a: CHEBI:21144 [Term] id: CHEBI:30992 name: ferrate(2-) def: "An iron coordination entity that has formula FeO4." [] synonym: "tetraoxidoferrate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeO4(2-)" RELATED [IUPAC:] synonym: "tetraoxidoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeO4](2-)" RELATED [MolBase:] synonym: "ferrate(VI)" RELATED [ChEBI:] synonym: "FeO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Fe]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGBDPAYTQGQHEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:18 "MolBase" xref: Gmelin:2055 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30993 name: ferrate(3-) def: "An iron coordination entity that has formula FeO4." [] synonym: "tetraoxidoferrate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeO4](3-)" RELATED [ChEBI:] synonym: "ferrate(V)" RELATED [ChEBI:] synonym: "FeO4(3-)" RELATED [IUPAC:] synonym: "tetraoxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeO4" RELATED FORMULA [Beilstein:] synonym: "[O-][Fe]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZOPKHVTKRHINU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2054 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30649 name: hexahydroxidoferrate(3-) def: "An iron coordination entity that has formula FeH6O6." [] synonym: "hexahydroxidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(OH)6](3-)" RELATED [MolBase:] synonym: "hexahydroxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH6O6" RELATED FORMULA [ChEBI:] synonym: "O[Fe-3](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2039597 "Gmelin Registry Number" xref: MolBase:295 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30812 name: iron dichloride def: "An iron coordination entity that has formula Cl2Fe." [] synonym: "[FeCl2]" RELATED [MolBase:] synonym: "iron(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "FeCl2" RELATED [IUPAC:] synonym: "iron dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ferrous chloride" RELATED [ChemIDplus:] synonym: "Cl2Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCUIPGRVMDVDB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-94-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7758-94-3 "CAS Registry Number" xref: Gmelin:1398 "Gmelin Registry Number" xref: MolBase:315 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30808 name: iron trichloride def: "An iron coordination entity that has formula Cl3Fe." [] synonym: "FeCl3" RELATED [IUPAC:] synonym: "iron(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeCl3]" RELATED [MolBase:] synonym: "iron(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ferric chloride" RELATED [NIST Chemistry WebBook:] synonym: "iron trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RBTARNINKXHZNM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7705-08-0 "CAS Registry Number" xref: Gmelin:1903 "Gmelin Registry Number" xref: ChemIDplus:7705-08-0 "CAS Registry Number" xref: MolBase:1292 "MolBase" is_a: CHEBI:33892 relationship: has_role CHEBI:39143 [Term] id: CHEBI:30729 name: ethylenediaminetetraacetatoferrate(1-) def: "An iron coordination entity that has formula C10H12FeN2O8." [] synonym: "[FeEdta](-)" RELATED [MolBase:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron(III)-edta" RELATED [ChemIDplus:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(edta)](-)" RELATED [IUPAC:] synonym: "Fe(III)-Edta" RELATED [ChemIDplus:] synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UOMQUZPKALKDCA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:34053 "Gmelin Registry Number" xref: MolBase:760 "MolBase" xref: ChemIDplus:15275-07-7 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30730 name: ethylenediaminetetraacetatoferrate(2-) def: "An iron coordination entity that has formula C10H12FeN2O8." [] synonym: "[Fe(edta)](2-)" RELATED [IUPAC:] synonym: "Fe(II)-Edta" RELATED [ChemIDplus:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron(II)-edta" RELATED [ChemIDplus:] synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:] synonym: "[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JVXHQHGWBAHSSF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15651-72-6 "CAS Registry Number" xref: Gmelin:32930 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30809 name: tetraaquadicyanoiron def: "An iron coordination entity that has formula C2H8FeN2O4." [] synonym: "tetraaquadicyanidoiron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(CN)2(OH2)4]" RELATED [MolBase:] synonym: "tetraaquadicyanidoiron" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8FeN2O4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe](C#N)(C#N)([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Fe.4H2O/c2*1-2;;;;;/h;;;4*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIIGAZDBUOHDLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:146 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30733 name: tetrakis(thiocyanato)ferrate(1-) def: "An iron coordination entity that has formula C4FeN4S4." [] synonym: "tetrakis(thiocyanato-kappaS)ferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato)ferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(SCN)4](-)" RELATED [MolBase:] synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Fe-](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SRKVOMOHFPGDSX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:349 "MolBase" xref: Gmelin:329971 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30732 name: tetrakis(thiocyanato)ferrate(2-) def: "An iron coordination entity that has formula C4FeN4S4." [] synonym: "tetrakis(thiocyanato)ferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(SCN)4](2-)" RELATED [MolBase:] synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Fe--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DOFGCAZFAUDGLK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:330 "MolBase" xref: Gmelin:329970 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:36295 name: hexacyanoferrate salt synonym: "hexacyanoferrate salts" RELATED [ChEBI:] synonym: "hexacyanoferrates" RELATED [ChEBI:] synonym: "hexacyanoferrate salt" EXACT [ChEBI:] is_a: CHEBI:33892 [Term] id: CHEBI:30979 name: tris(2,2'-bipyridine)iron(2+) def: "An iron coordination entity that has formula C30H24FeN6." [] synonym: "tris(2,2'-bipyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,2'-bipyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeDipy3](2+)" RELATED [MolBase:] synonym: "[Fe(bpy)3](2+)" RELATED [IUPAC:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IXBAONBNPIGDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:8534 "Gmelin Registry Number" xref: MolBase:38 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30982 name: tris(2,2'-bipyridine)iron(3+) def: "An iron coordination entity that has formula C30H24FeN6." [] synonym: "tris(2,2'-bipyridine)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeDipy3](3+)" RELATED [MolBase:] synonym: "tris(2,2'-bipyridine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(bpy)3](3+)" RELATED [IUPAC:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe+3]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=SHUNKGFUEKAKEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:39 "MolBase" xref: Gmelin:8535 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:38151 name: ferrienterobactin def: "An iron coordination entity that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III)." [] synonym: "ferric enterochelin" RELATED [ChemIDplus:] synonym: "ferrienterochelin" RELATED [ChemIDplus:] synonym: "[Fe(H3ent)]" RELATED [ChEBI:] synonym: "trihydrogen {N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24FeN3O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGILTSZTOFYVBF-UVJOBNTFSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:2492797 "Gmelin Registry Number" xref: ChemIDplus:62280-34-6 "CAS Registry Number" xref: Gmelin:2494966 "Gmelin Registry Number" is_a: CHEBI:33892 relationship: is_conjugate_acid_of CHEBI:28199 [Term] id: CHEBI:48997 name: hexaaquairon synonym: "hexaaquairon" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33892 [Term] id: CHEBI:30647 name: hexaaquairon(2+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "[Fe(OH2)6](2+)" RELATED [IUPAC:] synonym: "hexaaquairon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCJMVGVPNMORU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15365-81-8 "CAS Registry Number" xref: Gmelin:2756 "Gmelin Registry Number" xref: MolBase:58 "MolBase" is_a: CHEBI:48997 [Term] id: CHEBI:30648 name: hexaaquairon(3+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "hexaaquairon(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(OH2)6](3+)" RELATED [MolBase:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:28 "MolBase" xref: Gmelin:2757 "Gmelin Registry Number" is_a: CHEBI:48997 [Term] id: CHEBI:48998 name: hexaaquairon(1+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "[Fe(OH2)6](+)" RELATED [IUPAC:] synonym: "hexaaquairon(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HJBCJDLDAZSNDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1066851 "Gmelin Registry Number" is_a: CHEBI:48997 [Term] id: CHEBI:31595 name: iron tricyanide def: "An iron coordination entity that has formula C3FeN3." [] synonym: "Fe(CN)3" RELATED [KEGG COMPOUND:] synonym: "iron(III) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron cyanide" RELATED [ChemIDplus:] synonym: "Iron cyanide (Fe(CN)3)" RELATED [KEGG COMPOUND:] synonym: "Fe(CN)3" RELATED [IUPAC:] synonym: "Ferric cyanide" RELATED [KEGG COMPOUND:] synonym: "iron tricyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3FeN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe](C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3CN.Fe/c3*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=PANJMBIFGCKWBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12217 "KEGG COMPOUND" xref: KEGG COMPOUND:5683-74-9 "CAS Registry Number" xref: ChemIDplus:5683-74-9 "CAS Registry Number" xref: Gmelin:2037720 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30994 name: pentaaquanitrosyliron(2+) def: "An iron coordination entity that has formula H10FeNO6." [] synonym: "pentaaquanitrosyliron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(NO)(OH2)5](2+)" RELATED [MolBase:] synonym: "pentaaquanitrosyliron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H10FeNO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCCOGFQLIOSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:331 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30950 name: tricarbonylnitrosylferrate(1-) def: "An iron coordination entity that has formula C3FeNO4." [] synonym: "tricarbonylnitrosylferrate(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(CO)3(NO)](-)" RELATED [MolBase:] synonym: "tricarbonylnitrosylferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C3FeNO4" RELATED FORMULA [ChEBI:] synonym: "O=N[Fe-](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3CO.Fe.NO/c3*1-2;;1-2/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEHJWLABMNBTPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:921 "MolBase" xref: Gmelin:142365 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:51005 name: ferrocenes def: "Compounds containing a ferrocene skeleton." [] is_a: CHEBI:33963 is_a: CHEBI:33892 [Term] id: CHEBI:30675 name: (dimethylcarbamoyl)ferrocene def: "A ferrocene that has formula C13H15FeNO." [] synonym: "(dimethylcarbamoyl)ferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15FeNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10NO.C5H5.Fe/c1-9(2)8(10)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,1-2H3;1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=XIOJZNOMZKFSCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:29681 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 is_a: CHEBI:51005 [Term] id: CHEBI:48793 name: 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid alt_id: CHEBI:30673 alt_id: CHEBI:48792 def: "A ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene." [] synonym: "1-carboxy-1'-[(dimethylamino)carbonyl]ferrocene" RELATED [ChEBI:] synonym: "[(1,2,3,4,5-eta)-1-carboxycyclopentadienyl][(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron" RELATED [IUPAC:] synonym: "1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" RELATED [PDBeChem:] synonym: "C14H15FeNO3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKRDAUIFVLNSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDB:1A3L "PDB" xref: CiteXplore:9506943 "PubMed citation" xref: PDBeChem:CFC "PDBeChem" is_a: CHEBI:51005 relationship: has_role CHEBI:35222 relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:30743 name: 1,1'-bis(diphenylphosphanyl)ferrocene def: "A ferrocene that has formula C34H28FeP2." [] synonym: "1,1'-bis(diphenylphosphanyl)ferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "dppf" RELATED [IUPAC:] synonym: "C34H28FeP2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)P(c1ccccc1)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)P(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=HPXNTHKXCYMIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:24075 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 is_a: CHEBI:51005 [Term] id: CHEBI:30739 name: 1,1'-dimethylferrocene def: "A ferrocene that has formula C12H14Fe." [] synonym: "1,1'-dimethylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14Fe" RELATED FORMULA [ChEBI:] synonym: "CC12C3C4C5C1[Fe]23451234C5C1C2C3(C)C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=GJFIEPAJMYPAGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1291-47-0 "CAS Registry Number" xref: Gmelin:3822 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 is_a: CHEBI:51005 [Term] id: CHEBI:30738 name: ethylferrocene def: "Ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group." [] synonym: "ethylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14Fe" RELATED FORMULA [ChEBI:] synonym: "CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=XEYMPZDIHJESAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:28777 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1273-89-8 "CAS Registry Number" xref: ChemIDplus:1273-89-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30672 is_a: CHEBI:51005 [Term] id: CHEBI:30674 name: ferrocenecarboxylic acid def: "A ferrocene that has formula C11H10FeO2." [] synonym: "ferrocenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxyferrocene" RELATED [IUPAC:] synonym: "ferrocene carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H10FeO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=VUJLGCHOGQEAED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:29055 "Gmelin Registry Number" xref: ChemIDplus:1271-42-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-42-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30672 is_a: CHEBI:51005 [Term] id: CHEBI:30672 name: ferrocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes." [] synonym: "iron bis(cyclopentadienide)" RELATED [ChemIDplus:] synonym: "bis(eta(5)-cyclopentadienyl)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyclopentadienyl iron" RELATED [ChemIDplus:] synonym: "iron bis(cyclopentadiene)" RELATED [ChemIDplus:] synonym: "ferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "di(pi-cyclopentadienyl)iron" RELATED [NIST Chemistry WebBook:] synonym: "biscyclopentadienyliron" RELATED [ChemIDplus:] synonym: "[Fe(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "iron dicyclopentadienyl" RELATED [ChemIDplus:] synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)iron" RELATED [NIST Chemistry WebBook:] synonym: "ferrocene" EXACT [ChEBI:] synonym: "bis(eta(5)-cyclopentadienyl)iron" EXACT IUPAC_NAME [IUPAC:] synonym: "di-2,4-cyclopentadien-1-yliron" RELATED [ChemIDplus:] synonym: "Ferrocen" RELATED [ChEBI:] synonym: "Dicyclopentadienyleisen" RELATED [ChEBI:] synonym: "[FeCp2]" RELATED [MolBase:] synonym: "bis(cyclopentadienyl)iron" RELATED [NIST Chemistry WebBook:] synonym: "C10H10Fe" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=DFRHTHSZMBROSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3385 "Gmelin Registry Number" xref: Reaxys:6609436 "Reaxys Registry Number" xref: CiteXplore:17455192 "PubMed citation" xref: CiteXplore:21270987 "PubMed citation" xref: CiteXplore:21338333 "PubMed citation" xref: NIST Chemistry WebBook:102-54-5 "CAS Registry Number" xref: Beilstein:6609436 "Beilstein Registry Number" xref: Wikipedia:Ferrocene "Wikipedia" xref: MolBase:740 "MolBase" xref: ChemIDplus:102-54-5 "CAS Registry Number" xref: CiteXplore:21428900 "PubMed citation" is_a: CHEBI:51005 is_a: CHEBI:51002 relationship: has_role CHEBI:62803 [Term] id: CHEBI:63753 name: 1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene def: "A ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group." [] synonym: "1-[(4-carboxybutanoyl)amino]-1'-[(dimethylamino)carbonyl]ferrocene" RELATED [ChEBI:] synonym: "{(1,2,3,4,5-eta)-1-(4-carboxybutanamido)cyclopentadienyl}[(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(4-carboxy-1-oxobutyl)amino]-1'-[(dimethylamino)carbonyl]ferrocene" RELATED [ChEBI:] synonym: "C18H22FeN2O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12NO3.C8H10NO.Fe/c12-9(6-3-7-10(13)14)11-8-4-1-2-5-8;1-9(2)8(10)7-5-3-4-6-7;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14);3-6H,1-2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=NLQYMKZSSTTWRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:17813908 "Reaxys Registry Number" xref: CiteXplore:9506943 "PubMed citation" is_a: CHEBI:51005 [Term] id: CHEBI:4991 name: iron(III) dicitrate def: "The complex formed between iron(III) and citrate." [] synonym: "{3-[(R)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3-)-kappa(2)O(1),O(5)}{3-[(S)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3-)-kappa(2)O1,O5}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(III)dicitrate" RELATED [KEGG COMPOUND:] synonym: "Iron(III)dicitrate" RELATED [KEGG COMPOUND:] synonym: "C12H22FeO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C[C@]2(O)CC(O)O[Fe]34(O1)(OC(O)C[C@](O)(CC(O)O3)C(O)O4)OC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H11O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7,9,11,13H,1-2H2;/q2*-3;+6" RELATED InChI [ChEBI:] synonym: "InChIKey=ISOHCBXAFHMIHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:11872840 "PubMed citation" is_a: CHEBI:33892 [Term] id: CHEBI:60261 name: Fe(III)-ferrioxamine E complex def: "An iron coordination entity consisting of norcardamine complexed to iron(III)." [] synonym: "[1,12,23-tri(hydroxy-kappaO)-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexonato(3-)-kappa(3)O(2),O(13),O(24)]iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45FeN6O9" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC2=[O][Fe+3]3456ON2CCCCCNC(=O)CCC(=[O]3)N(CCCCCNC(=O)CCC(=[O]4)N(CCCCCN1)O5)O6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H45N6O9.Fe/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22;/h1-21H2,(H,28,34)(H,29,35)(H,30,36);/q-3;+6" RELATED InChI [ChEBI:] synonym: "InChIKey=RWWGHKXPINHBJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:214717 "PubMed citation" xref: Beilstein:4114078 "Beilstein Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:5975 name: iron chelate is_a: CHEBI:33892 [Term] id: CHEBI:64609 name: dinitrosyl-iron complex def: "An iron coordination entity containing one iron unit and two nitrogen oxide units. Acts to store and transport NO." [] synonym: "Fe(NO)2" RELATED [SUBMITTER:] synonym: "DNIC" RELATED [SUBMITTER:] is_a: CHEBI:33892 [Term] id: CHEBI:50133 name: iron hydride synonym: "iron hydride" EXACT [ChEBI:] synonym: "iron hydrides" RELATED [ChEBI:] is_a: CHEBI:24873 [Term] id: CHEBI:30964 name: hexahydridoferrate(4-) def: "An iron hydride that has formula FeH6." [] synonym: "hexahydridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeH6](4-)" RELATED [MolBase:] synonym: "FeH6" RELATED FORMULA [ChEBI:] synonym: "[H][Fe-4]([H])([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.6H/q-4;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FEKHOXHYNHWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:558 "MolBase" xref: Gmelin:404333 "Gmelin Registry Number" is_a: CHEBI:50133 [Term] id: CHEBI:50816 name: iron oxide is_a: CHEBI:24873 [Term] id: CHEBI:50819 name: ferric oxide def: "An iron oxide that has formula Fe2O3." [] synonym: "Eisen(III)-oxid" RELATED [ChEBI:] synonym: "iron(3+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "diiron trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron trioxide" RELATED [ChemIDplus:] synonym: "Eisentrioxid" RELATED [ChEBI:] synonym: "Fe2O3" RELATED FORMULA [ChEBI:] synonym: "O=[Fe]O[Fe]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=JEIPFZHSYJVQDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1309-37-1 "CAS Registry Number" xref: Gmelin:11092 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1309-37-1 "CAS Registry Number" is_a: CHEBI:50816 [Term] id: CHEBI:50820 name: ferrous oxide def: "An iron oxide that has formula FeO." [] synonym: "iron(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(2+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron oxide" RELATED [ChemIDplus:] synonym: "iron monoxide" RELATED [NIST Chemistry WebBook:] synonym: "iron monooxide" RELATED [ChemIDplus:] synonym: "Eisen(II)-oxid" RELATED [ChEBI:] synonym: "FeO" RELATED FORMULA [ChEBI:] synonym: "O=[Fe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe.O" RELATED InChI [ChEBI:] synonym: "InChIKey=UQSXHKLRYXJYBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13590 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1345-25-1 "CAS Registry Number" xref: ChemIDplus:1345-25-1 "CAS Registry Number" is_a: CHEBI:50816 [Term] id: CHEBI:50821 name: ferrosoferric oxide def: "An iron oxide that has formula Fe3O4." [] synonym: "ferric ferrous oxide" RELATED [NIST Chemistry WebBook:] synonym: "Eisen(II,III)-oxid" RELATED [ChEBI:] synonym: "ferro ferric oxide" RELATED [NIST Chemistry WebBook:] synonym: "iron(II) diiron(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II,III) oxide" RELATED [NIST Chemistry WebBook:] synonym: "triiron tetraoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3O4" RELATED FORMULA [ChEBI:] synonym: "O=[Fe]O[Fe]O[Fe]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Fe.4O" RELATED InChI [ChEBI:] synonym: "InChIKey=SZVJSHCCFOBDDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1317-61-9 "CAS Registry Number" xref: ChemIDplus:1317-61-9 "CAS Registry Number" xref: Gmelin:14008 "Gmelin Registry Number" is_a: CHEBI:50816 [Term] id: CHEBI:50822 name: iron oxide nanoparticle def: "A nanoparticle consisting of an iron oxide." [] is_a: CHEBI:50816 is_a: CHEBI:52855 [Term] id: CHEBI:35732 name: osmium molecular entity synonym: "osmium compounds" RELATED [ChEBI:] synonym: "osmium molecular entities" RELATED [ChEBI:] synonym: "osmium molecular entitiy" RELATED [ChEBI:] is_a: CHEBI:33744 relationship: has_part CHEBI:30687 [Term] id: CHEBI:35731 name: osmium coordination entity synonym: "osmium coordination entities" RELATED [ChEBI:] synonym: "osmium coordination compounds" RELATED [ChEBI:] synonym: "osmium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:35732 [Term] id: CHEBI:30792 name: cis-bis(2,2'-bipyridine)dichloridoosmium(1+) def: "An osmium coordination entity that has formula C20H16Cl2N4Os." [] synonym: "cis-[Os(bpy)2Cl2](+)" RELATED [IUPAC:] synonym: "(OC-6-22)-bis(2,2'-bipyridine)dichloridoosmium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Osmium bis(2,2'-bipyridine)chloride" RELATED [ChemIDplus:] synonym: "C20H16Cl2N4Os" RELATED FORMULA [ChEBI:] synonym: "Cl[Os+]123(Cl)[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H8N2.2ClH.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*1-8H;2*1H;/q;;;;+3/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRLBRNFVBJIBFV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:387488 "Gmelin Registry Number" xref: ChemIDplus:79982-56-2 "CAS Registry Number" xref: Gmelin:62989 "Gmelin Registry Number" is_a: CHEBI:35731 [Term] id: CHEBI:30681 name: osmocene def: "An osmium coordination entity that has formula C10H10Os." [] synonym: "bis(eta(5)-cyclopentadienyl)osmium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Os(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)osmium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmocene" EXACT [IUPAC:] synonym: "C10H10Os" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Os]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=RBPKLTFNJHKDRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3752 "Gmelin Registry Number" xref: ChemIDplus:1273-81-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1273-81-0 "CAS Registry Number" is_a: CHEBI:35731 is_a: CHEBI:51002 [Term] id: CHEBI:35656 name: osmiamate def: "An osmium coordination entity that has formula NO3Os." [] synonym: "nitridotrioxidoosmate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "[OsN(O)3](-)" RELATED [IUPAC:] synonym: "NO3Os" RELATED FORMULA [ChEBI:] synonym: "[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N.3O.Os/q;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GNDOGZCHPZXPCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26376 "Gmelin Registry Number" is_a: CHEBI:35731 [Term] id: CHEBI:35734 name: ruthenium molecular entity synonym: "ruthenium compounds" RELATED [ChEBI:] synonym: "ruthenium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33744 relationship: has_part CHEBI:30682 [Term] id: CHEBI:35733 name: ruthenium coordination entity synonym: "ruthenium coordination compound" RELATED [ChEBI:] synonym: "ruthenium coordination compounds" RELATED [ChEBI:] synonym: "ruthenium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:35734 [Term] id: CHEBI:34956 name: ruthenium red def: "A ruthenium coordination entity that has formula H42N14O2Ru3.6Cl." [] synonym: "[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6" RELATED [ChEBI:] synonym: "tetradecaammine dioxotriruthenium hexachloride" RELATED [ChemIDplus:] synonym: "Ruthenium red" EXACT [KEGG COMPOUND:] synonym: "tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "H42N14O2Ru3.6Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl6H42N14O2Ru3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXYSDUPLHOJIOR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25125-46-6 "CAS Registry Number" xref: Reaxys:14404389 "Reaxys Registry Number" xref: KEGG COMPOUND:25125-46-6 "CAS Registry Number" xref: Gmelin:53071 "Gmelin Registry Number" xref: KEGG COMPOUND:C13932 "KEGG COMPOUND" xref: Reaxys:14328304 "Reaxys Registry Number" xref: Reaxys:15563844 "Reaxys Registry Number" is_a: CHEBI:35733 relationship: has_role CHEBI:38809 [Term] id: CHEBI:30680 name: ruthenocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Ru." [] synonym: "bis(eta(5)-cyclopentadienyl)ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenocene" EXACT [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ru(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "C10H10Ru" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ru]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=BKEJVRMLCVMJLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:3469 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1287-13-4 "CAS Registry Number" xref: ChemIDplus:1287-13-4 "CAS Registry Number" is_a: CHEBI:35733 is_a: CHEBI:51002 [Term] id: CHEBI:36409 name: tris(1,10-phenanthroline)ruthenium(2+) def: "A ruthenium coordination entity that has formula C36H24N6Ru." [] synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris-(1,10-phenanthroline)ruthenium" RELATED [ChemIDplus:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22873-66-1 "CAS Registry Number" is_a: CHEBI:35733 [Term] id: CHEBI:36410 name: Delta-tris(1,10-phenanthroline)ruthenium(2+) def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." [] synonym: "Delta-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "(-)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "Delta-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:264459 "Gmelin Registry Number" xref: ChemIDplus:24162-09-2 "CAS Registry Number" is_a: CHEBI:36409 relationship: is_enantiomer_of CHEBI:36411 [Term] id: CHEBI:36411 name: Lambda-tris(1,10-phenanthroline)ruthenium(2+) def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." [] synonym: "Lambda-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "(+)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "Lambda-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:106395 "Gmelin Registry Number" xref: ChemIDplus:19368-51-5 "CAS Registry Number" is_a: CHEBI:36409 relationship: is_enantiomer_of CHEBI:36410 [Term] id: CHEBI:36414 name: hexaammineruthenium(3+) def: "A ruthenium coordination entity that has formula H18N6Ru." [] synonym: "hexaammineruthenium(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaammineruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ru(NH3)6](3+)" RELATED [IUPAC:] synonym: "RUTHENIUM (III) HEXAAMINE ION" RELATED [PDBeChem:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOVQFBYNWLMGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:NRU "PDBeChem" xref: Gmelin:2731 "Gmelin Registry Number" is_a: CHEBI:35733 [Term] id: CHEBI:36415 name: hexaammineruthenium(2+) def: "A ruthenium coordination entity that has formula H18N6Ru." [] synonym: "hexaammineruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ru(NH3)6](2+)" RELATED [MolBase:] synonym: "hexammineruthenium(II)" RELATED [ChemIDplus:] synonym: "(OC-6-11)-hexaammineruthenium(2+)" RELATED [ChemIDplus:] synonym: "hexammineruthenium" RELATED [ChemIDplus:] synonym: "hexaammineruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYOQYOGPOTVSHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:375 "MolBase" xref: Gmelin:2730 "Gmelin Registry Number" xref: ChemIDplus:19052-44-9 "CAS Registry Number" is_a: CHEBI:35733 [Term] id: CHEBI:52778 name: tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units." [] synonym: "tris(4,7-diphenyl-1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H48N6Ru" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)C1=CC=[N]2c3c1ccc1C(=CC=[N](c31)[Ru++]2123[N]4=CC=C(c5ccccc5)c5ccc6C(=CC=[N]1c6c45)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2c2c1ccc1C(=CC=[N]3c21)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLIDTNABLVSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:314704 "Gmelin Registry Number" is_a: CHEBI:35733 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52932 name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units." [] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:] synonym: "C66H48N6Ru" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C22H16N2.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXRJIEOHXJAWKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35733 relationship: has_role CHEBI:51217 [Term] id: CHEBI:37227 name: hassium molecular entity is_a: CHEBI:33744 relationship: has_part CHEBI:33357 [Term] id: CHEBI:33745 name: copper group molecular entity synonym: "copper group molecular entity" EXACT [ChEBI:] synonym: "copper group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 relationship: has_part CHEBI:33366 is_a: CHEBI:33497 [Term] id: CHEBI:23377 name: copper molecular entity synonym: "copper compounds" RELATED [ChEBI:] synonym: "copper molecular entity" EXACT [ChEBI:] synonym: "copper molecular entities" RELATED [ChEBI:] is_a: CHEBI:33745 relationship: has_part CHEBI:28694 [Term] id: CHEBI:37403 name: copper coordination entity synonym: "copper coordination entity" EXACT [ChEBI:] synonym: "copper coordination entities" RELATED [ChEBI:] synonym: "copper coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:23377 [Term] id: CHEBI:23382 name: copper-sulfur cluster def: "A copper-sulfur cluster is a unit comprising two or more copper atoms and bridging sulfur ligand(s)." [] synonym: "Cu-S cluster" RELATED [ChEBI:] synonym: "copper-sulfur clusters" RELATED [ChEBI:] synonym: "Cu-S clusters" RELATED [ChEBI:] is_a: CHEBI:25214 is_a: CHEBI:37403 [Term] id: CHEBI:20884 name: tetracopper-sulfur cluster synonym: "tetracopper-sulfur clusters" RELATED [ChEBI:] is_a: CHEBI:23382 [Term] id: CHEBI:24514 name: heptakis-L-histidino tetracopper mu4-sulfide hydroxide is_a: CHEBI:20884 [Term] id: CHEBI:33730 name: mu4-sulfido-quadro-tetracopper def: "A tetracopper-sulfur cluster that has formula Cu4S." [] synonym: "[Cu4(mu4-S)](n+)" RELATED [ChEBI:] synonym: "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" RELATED [PDBeChem:] synonym: "Cu4(mu4-S)" RELATED [COMe:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu]3[Cu]4[Cu]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S" RELATED InChI [ChEBI:] synonym: "InChIKey=IGIWMDIIFLPFOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: COMe:MOL000124 "COMe" xref: PDBeChem:CUZ "PDBeChem" is_a: CHEBI:20884 [Term] id: CHEBI:33912 name: mu4-sulfido-quadro-tetracopper(2+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4S](2+)" RELATED [ChEBI:] synonym: "[Cu4(mu4-S)](2+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S/q;;2*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=PDHLXUWHUCJNCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1972543 "Gmelin Registry Number" is_a: CHEBI:33730 [Term] id: CHEBI:33959 name: mu4-sulfido-quadro-tetracopper(3+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](3+)" RELATED [ChEBI:] synonym: "[Cu4S](3+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S/q;3*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=OVKZOIRTYZENKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33960 name: mu4-sulfido-quadro-tetracopper(4+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](4+)" RELATED [ChEBI:] synonym: "[Cu4S](4+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S/q4*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=CPHKAYZDTANJRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33961 name: mu4-sulfido-quadro-tetracopper(5+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu4S](5+)" RELATED [ChEBI:] synonym: "[Cu4(mu4-S)](5+)" RELATED [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S/q3*+1;+2;" RELATED InChI [ChEBI:] synonym: "InChIKey=WHJUYCBASMGVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33962 name: mu4-sulfido-quadro-tetracopper(6+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu4S](6+)" RELATED [ChEBI:] synonym: "[Cu4(mu4-S)](6+)" RELATED [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu++]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Cu.S/q2*+1;2*+2;" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEBUOXDTVCPFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:49805 name: [5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II) alt_id: CHEBI:49803 alt_id: CHEBI:37446 def: "A copper coordination entity that has formula C44H36CuN8." [] synonym: "CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN" RELATED [PDBeChem:] synonym: "CuTMPyP4" RELATED [ChEBI:] synonym: "copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin" RELATED [ChEBI:] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H36CuN8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)C1=C2C=CC3=[N]2[Cu]24n5c1ccc5C(c1cc[n+](C)cc1)=C1C=CC(C(c5cc[n+](C)cc5)=c5ccc(=C3c3cc[n+](C)cc3)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWBZPROSINYBFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:PCU "PDBeChem" xref: Gmelin:1108878 "Gmelin Registry Number" is_a: CHEBI:37403 [Term] id: CHEBI:30312 name: tetraammineaquacopper(2+) def: "A copper coordination entity that has formula CuH14N4O." [] synonym: "tetraammineaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu(NH3)4(OH2)](2+)" RELATED [MolBase:] synonym: "tetraammineaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CuH14N4O" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Cu++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRURTKBRGOGIAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:977 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:30350 name: [N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+) def: "A copper coordination entity that has formula C7H20CuN4." [] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N,N'-bis(2-amino-kappaN-ethyl)propane-1,3-diamine-kappa(2)N,N]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu(2,3,2-tet)](2+)" RELATED [IUPAC:] synonym: "[Cu(C7H20N4)](2+)" RELATED [MolBase:] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H20CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].NCCNCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNSJCPAXFHHNHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:506815 "Gmelin Registry Number" xref: MolBase:851 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:30344 name: hexaaquacopper(2+) def: "A copper coordination entity that has formula CuH12O6." [] synonym: "hexaaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CuH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Cu++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OPKPZQYYDPCYCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68824 "Gmelin Registry Number" xref: MolBase:237 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:30345 name: tetrakis(pyridine)copper(2+) def: "A copper coordination entity that has formula C20H20CuN4." [] synonym: "tetrakis(pyridine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CuPy4](2+)" RELATED [MolBase:] synonym: "[Cu(py)4](2+)" RELATED [IUPAC:] synonym: "C20H20CuN4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Cu++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAWMRURJMDXGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:346353 "Gmelin Registry Number" xref: MolBase:241 "MolBase" xref: Gmelin:249068 "Gmelin Registry Number" is_a: CHEBI:37403 [Term] id: CHEBI:30346 name: bis(ethane-1,2-diamine)copper(2+) def: "A copper coordination entity that has formula C4H16CuN4." [] synonym: "bis(ethane-1,2-diamine)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CuEn2](2+)" RELATED [MolBase:] synonym: "[Cu(en)2](2+)" RELATED [IUPAC:] synonym: "bis(ethane-1,2-diamine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H16CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].NCCN.NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATSGLBOJGVTHHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:914 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:32603 name: diaquabis(L-histidine)copper(2+) def: "A copper coordination entity that has formula C12H22CuN6O6." [] synonym: "diaquabis(L-histidine)copper(II)" RELATED [IUPAC:] synonym: "diaquabis[(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoato]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diaquabis(L-histidine)copper(2+)" EXACT [IUPAC:] synonym: "C12H22CuN6O6" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYEMDCXXTSMMBL-XWKPRDGLSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1444304 "Gmelin Registry Number" is_a: CHEBI:37403 [Term] id: CHEBI:37404 name: elemental copper is_a: CHEBI:23377 [Term] id: CHEBI:30052 name: copper(0) def: "An elemental copper that has formula Cu." [] synonym: "Cu(0)" RELATED [ChEBI:] synonym: "Cun" RELATED [IUPAC:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(0)" EXACT [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-50-8 "CAS Registry Number" xref: ChemIDplus:7440-50-8 "CAS Registry Number" is_a: CHEBI:37404 [Term] id: CHEBI:52630 name: copper-63 def: "The stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(63)Cu" RELATED [IUPAC:] synonym: "(63)29Cu" RELATED [IUPAC:] synonym: "copper-63" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[63Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30052 [Term] id: CHEBI:51111 name: copper sulfide def: "Compounds with the general formula CuxSy." [] synonym: "copper sulphides" RELATED [ChEBI:] synonym: "copper sulfides" RELATED [ChEBI:] is_a: CHEBI:23377 [Term] id: CHEBI:51110 name: copper(2+) sulfide def: "A copper sulfide that has formula CuS." [] synonym: "copper(2+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "CuS" RELATED [IUPAC:] synonym: "copper(II) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper sulphide" RELATED [ChemIDplus:] synonym: "cupric sulfide" RELATED [ChemIDplus:] synonym: "monocopper monosulfide" RELATED [ChemIDplus:] synonym: "copper sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "Kupfer(II)-sulfid" RELATED [ChEBI:] synonym: "CuS" RELATED FORMULA [ChEBI:] synonym: "[S--].[Cu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.S/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMZSGWSJDCOLKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13690 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1317-40-4 "CAS Registry Number" xref: ChemIDplus:1317-40-4 "CAS Registry Number" is_a: CHEBI:51111 [Term] id: CHEBI:51115 name: copper(2+) sulfide nanotube synonym: "copper(II) sulfide nanotube" RELATED [ChEBI:] synonym: "CuS nanotube" RELATED [ChEBI:] synonym: "copper sulfide nanotube" RELATED [ChEBI:] synonym: "CuS" RELATED FORMULA [ChEBI:] is_a: CHEBI:51110 is_a: CHEBI:50796 [Term] id: CHEBI:51114 name: copper(1+) sulfide def: "A copper sulfide that has formula Cu2S." [] synonym: "copper(1+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "dicopper sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(I) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "dicopper monosulfide" RELATED [ChemIDplus:] synonym: "Kupfer(I)-sulfid" RELATED [ChEBI:] synonym: "cuprasulfide" RELATED [ChemIDplus:] synonym: "cuprous sulfide" RELATED [ChemIDplus:] synonym: "dicopper sulphide" RELATED [ChemIDplus:] synonym: "Cu2S" RELATED FORMULA [ChEBI:] synonym: "[S--].[Cu+].[Cu+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cu.S/q2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AQMRBJNRFUQADD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:9318 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22205-45-4 "CAS Registry Number" xref: ChemIDplus:22205-45-4 "CAS Registry Number" is_a: CHEBI:51111 [Term] id: CHEBI:51116 name: chalcocite synonym: "Kupferglanz" RELATED [ChEBI:] synonym: "Kupferglas" RELATED [ChEBI:] synonym: "calcosita" RELATED [ChEBI:] synonym: "Chalkosin" RELATED [ChEBI:] synonym: "calcosina" RELATED [ChEBI:] synonym: "calcocita" RELATED [ChEBI:] synonym: "chalcosine" RELATED [ChEBI:] synonym: "Cu2S" RELATED FORMULA [ChEBI:] xref: Gmelin:15051 "Gmelin Registry Number" xref: ChemIDplus:21112-20-9 "CAS Registry Number" is_a: CHEBI:51114 [Term] id: CHEBI:33964 name: silver molecular entity synonym: "silver molecular entities" RELATED [ChEBI:] synonym: "silver molecular entity" EXACT [ChEBI:] synonym: "silver compounds" RELATED [ChEBI:] is_a: CHEBI:33745 relationship: has_part CHEBI:30512 [Term] id: CHEBI:33966 name: elemental silver is_a: CHEBI:33964 [Term] id: CHEBI:9141 name: silver(0) def: "An elemental silver that has formula Ag." [] synonym: "Argentum" RELATED [KEGG COMPOUND:] synonym: "Ag(0)" RELATED [ChEBI:] synonym: "silver metal" RELATED [ChemIDplus:] synonym: "silver(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Agn" RELATED [IUPAC:] synonym: "Silver" RELATED [KEGG COMPOUND:] synonym: "Ag" RELATED [KEGG COMPOUND:] synonym: "silver" RELATED [IUPAC:] synonym: "Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag" RELATED InChI [ChEBI:] synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06710 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-22-4 "CAS Registry Number" xref: ChemIDplus:7440-22-4 "CAS Registry Number" is_a: CHEBI:33966 [Term] id: CHEBI:50826 name: silver nanoparticle def: "A nanoparticle consisting of silver atoms." [] synonym: "AgNP" RELATED [ChEBI:] synonym: "Ag" RELATED FORMULA [ChEBI:] is_a: CHEBI:33966 is_a: CHEBI:52855 [Term] id: CHEBI:33967 name: silver coordination entity synonym: "silver coordination entities" RELATED [ChEBI:] synonym: "silver coordination entity" EXACT [ChEBI:] synonym: "silver coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33964 is_a: CHEBI:33861 [Term] id: CHEBI:33049 name: diamminesilver(1+) def: "A silver coordination entity that has formula AgH6N2." [] synonym: "diamminesilver(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ag(NH3)2](+)" RELATED [MolBase:] synonym: "AgH6N2" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.2H3N/h;2*1H3/q+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IWIFJNQIJSKDJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:111 "MolBase" xref: Gmelin:81831 "Gmelin Registry Number" is_a: CHEBI:33967 [Term] id: CHEBI:30338 name: silver trifluoride def: "A silver coordination entity that has formula AgF3." [] synonym: "[AgF3]" RELATED [MolBase:] synonym: "silver trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF3" RELATED FORMULA [ChEBI:] synonym: "F[Ag](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PGGQSYHSNJQLOQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:170 "MolBase" xref: Gmelin:100808 "Gmelin Registry Number" is_a: CHEBI:33967 [Term] id: CHEBI:30342 name: tetraaquasilver(2+) def: "A silver coordination entity that has formula AgH8O4." [] synonym: "tetraaquasilver(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaquasilver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ag(OH2)4](2+)" RELATED [MolBase:] synonym: "AgH8O4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AZRMRGWCHDDPCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:257 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30343 name: tetrakis(pyridine)silver(2+) def: "A silver coordination entity that has formula C20H20AgN4." [] synonym: "tetrakis(pyridine)silver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ag(py)4](2+)" RELATED [IUPAC:] synonym: "tetrakis(pyridine)silver(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgPy4](2+)" RELATED [MolBase:] synonym: "C20H20AgN4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ag++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OINDLVQQDGASSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:397 "MolBase" xref: Gmelin:232295 "Gmelin Registry Number" xref: Gmelin:351200 "Gmelin Registry Number" is_a: CHEBI:33967 [Term] id: CHEBI:30534 name: tetrakis(thiocyanato)argentate(3-) def: "A silver coordination entity that has formula AgC4N4S4." [] synonym: "tetrakis(thiocyanato-kappaS)argentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ag(SCN)4](3-)" RELATED [MolBase:] synonym: "tetrakis(thiocyanato)argentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgC4N4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Ag-3](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAXUKQHNTVWTR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:344 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:33968 name: silver salt synonym: "silver salts" RELATED [ChEBI:] is_a: CHEBI:33964 [Term] id: CHEBI:33969 name: gold molecular entity synonym: "gold molecular entities" RELATED [ChEBI:] synonym: "gold molecular entity" EXACT [ChEBI:] synonym: "gold compounds" RELATED [ChEBI:] is_a: CHEBI:33745 relationship: has_part CHEBI:29287 [Term] id: CHEBI:33970 name: elemental gold is_a: CHEBI:33969 [Term] id: CHEBI:30050 name: gold(0) def: "An elemental gold that has formula Au." [] synonym: "Aun" RELATED [IUPAC:] synonym: "gold leaf" RELATED [NIST Chemistry WebBook:] synonym: "gold(0)" EXACT [IUPAC:] synonym: "gold flake" RELATED [NIST Chemistry WebBook:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "colloidal gold" RELATED [NIST Chemistry WebBook:] synonym: "Au(0)" RELATED [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-57-5 "CAS Registry Number" is_a: CHEBI:33970 [Term] id: CHEBI:52454 name: gold-197 def: "The stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(197)Au" RELATED [IUPAC:] synonym: "(197)79Au" RELATED [IUPAC:] synonym: "gold-197" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[197Au]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30050 [Term] id: CHEBI:50825 name: gold nanoparticle def: "A nanoparticle consisting of gold atoms." [] synonym: "AuNP" RELATED [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] is_a: CHEBI:33970 is_a: CHEBI:52855 [Term] id: CHEBI:33971 name: gold coordination entity synonym: "gold coordination entities" RELATED [ChEBI:] synonym: "gold coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33969 is_a: CHEBI:33861 [Term] id: CHEBI:49491 name: dicyanoaurate(1-) alt_id: CHEBI:30053 alt_id: CHEBI:49489 def: "A gold coordination entity that has formula C2AuN2." [] synonym: "bis(cyano-kappaC)aurate(1-)" RELATED [ChEBI:] synonym: "dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyanoaurate" RELATED [ChemIDplus:] synonym: "dicyanoaurate(I)" RELATED [IUPAC:] synonym: "dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Au(CN)2](-)" RELATED [IUPAC:] synonym: "GOLD (I) CYANIDE ION" RELATED [PDBeChem:] synonym: "C2AuN2" RELATED FORMULA [ChEBI:] synonym: "N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Au/c2*1-2;/q;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGDAJGJWGIPGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2560 "Gmelin Registry Number" xref: ChemIDplus:14950-87-9 "CAS Registry Number" xref: MolBase:154 "MolBase" xref: PDBeChem:AUC "PDBeChem" is_a: CHEBI:33971 [Term] id: CHEBI:30337 name: digold hexachloride def: "A gold coordination entity that has formula Au2Cl6." [] synonym: "Cl2Au(mu-Cl)2AuCl2" RELATED [ChEBI:] synonym: "[Au2Cl6]" RELATED [ChEBI:] synonym: "di-mu-chlorido-bis(dichloridogold)" EXACT IUPAC_NAME [IUPAC:] synonym: "Au2(mu-Cl)2Cl4" RELATED [ChEBI:] synonym: "digold hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Au2Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XBMKGXJIWAECOQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:68948 "Gmelin Registry Number" xref: Gmelin:50338 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30080 name: gold pentafluoride def: "A gold coordination entity that has formula AuF5." [] synonym: "AuF5" RELATED [IUPAC:] synonym: "[AuF5]" RELATED [MolBase:] synonym: "gold pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(5+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF5" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QLYSAMSIXPXFDZ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:706 "MolBase" xref: Gmelin:1124345 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30079 name: gold tribromide def: "A gold coordination entity that has formula AuBr3." [] synonym: "gold tribromide" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "AuBr3" RELATED [IUPAC:] synonym: "[AuBr3]" RELATED [MolBase:] synonym: "gold(III) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "AuBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Au](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.3BrH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OVWPJGBVJCTEBJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164245 "Gmelin Registry Number" xref: MolBase:860 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30076 name: gold trichloride def: "A gold coordination entity that has formula AuCl3." [] synonym: "AuCl3" RELATED [IUPAC:] synonym: "[AuCl3]" RELATED [MolBase:] synonym: "gold trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Au](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJHLTVSLYWWTEF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:159 "MolBase" xref: Gmelin:26172 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30077 name: gold trifluoride def: "A gold coordination entity that has formula AuF3." [] synonym: "gold trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF3" RELATED [IUPAC:] synonym: "AuF3" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXONLGLPJQPCW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14720-21-9 "CAS Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30325 name: tetraamminegold(3+) def: "A gold coordination entity that has formula H12AuN4." [] synonym: "tetraamminegold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraamminegold(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Au(NH3)4](3+)" RELATED [ChEBI:] synonym: "H12AuN4" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Au+3]([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4H3N/h;4*1H3/q+3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGCBKAJSJSHOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141916 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30324 name: tetracyanoaurate(1-) def: "A gold coordination entity that has formula C4AuN4." [] synonym: "[Au(CN)4](-)" RELATED [MolBase:] synonym: "tetracyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4AuN4" RELATED FORMULA [ChEBI:] synonym: "N#C[Au-](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.Au/c4*1-2;/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABVLADAWXOXTAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:494 "MolBase" xref: Gmelin:27109 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30328 name: tetranitratoaurate(1-) def: "A gold coordination entity that has formula AuN4O12." [] synonym: "tetranitratoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Au(ONO2)4](-)" RELATED [ChEBI:] synonym: "[Au(NO3)4](-)" RELATED [MolBase:] synonym: "tetranitratoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuN4O12" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Au-](ON(=O)=O)(ON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4NO3/c;4*2-1(3)4/q+3;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQMQOLJPJQIREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:830 "MolBase" xref: Gmelin:332867 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:33972 name: gold salt synonym: "gold salts" RELATED [ChEBI:] is_a: CHEBI:33969 [Term] id: CHEBI:30078 name: gold monochloride def: "A gold salt that has formula AuCl." [] synonym: "AuCl" RELATED [IUPAC:] synonym: "Gold chloride" RELATED [NIST Chemistry WebBook:] synonym: "gold(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Au+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDWREHZXQUYJFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10294-29-8 "CAS Registry Number" xref: Gmelin:37814 "Gmelin Registry Number" is_a: CHEBI:33972 [Term] id: CHEBI:37232 name: roentgenium molecular entity is_a: CHEBI:33745 relationship: has_part CHEBI:33368 [Term] id: CHEBI:33746 name: vanadium group molecular entity synonym: "vanadium group molecular entities" RELATED [ChEBI:] synonym: "vanadium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33347 [Term] id: CHEBI:27275 name: vanadium molecular entity synonym: "vanadium molecular entities" RELATED [ChEBI:] synonym: "vanadium molecular entity" EXACT [ChEBI:] synonym: "vanadium compounds" RELATED [ChEBI:] is_a: CHEBI:33746 relationship: has_part CHEBI:27698 [Term] id: CHEBI:35166 name: vanadium coordination entity synonym: "vanadium coordination compounds" RELATED [ChEBI:] synonym: "vanadium coordination entities" RELATED [ChEBI:] synonym: "vanadium coordination entity" EXACT [ChEBI:] is_a: CHEBI:27275 is_a: CHEBI:33861 [Term] id: CHEBI:30676 name: vanadocene def: "A vanadium coordination entity that has formula C10H10V." [] synonym: "[V(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)vanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadocene" EXACT [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)vanadium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10V" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[V]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=GLOUOHCQKJMDFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1277-47-0 "CAS Registry Number" xref: Gmelin:3403 "Gmelin Registry Number" is_a: CHEBI:35166 is_a: CHEBI:51002 [Term] id: CHEBI:35200 name: heptacyanovanadate(4-) def: "A vanadium coordination entity that has formula C7N7V." [] synonym: "heptacyanidovanadate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidovanadate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[V(CN)7](4-)" RELATED [MolBase:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MYOSXCPNGCLUGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:73 "MolBase" is_a: CHEBI:35166 [Term] id: CHEBI:35201 name: heptacyanovanadate(2-) def: "A vanadium coordination entity that has formula C7N7V." [] synonym: "heptacyanidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[V(CN)7](2-)" RELATED [MolBase:] synonym: "heptacyanidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHNZBVOCOCHOCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:271 "MolBase" is_a: CHEBI:35166 [Term] id: CHEBI:27273 name: vanadic acid def: "A transition element oxoacid that has formula H3O4V." [] synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "Vanadiumsaeure" RELATED [ChEBI:] synonym: "[VO(OH)3]" RELATED [IUPAC:] synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3VO4" RELATED [IUPAC:] synonym: "H3O4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WQEVDHBJGNOKKO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:82029 "Gmelin Registry Number" xref: ChEMBL:179731 "ChEMBL COMPOUND" relationship: is_conjugate_acid_of CHEBI:35169 is_a: CHEBI:36265 is_a: CHEBI:35166 [Term] id: CHEBI:60357 name: iron-sulfur-vanadium cofactor alt_id: CHEBI:60503 def: "A 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen." [] synonym: "nitrogenase iron-vanadium cofactor" RELATED [SUBMITTER:] synonym: "7Fe-V-9S-X-homocitryl cluster" RELATED [SUBMITTER:] synonym: "7Fe-V-9S-X-homocitryl cluster" RELATED [UniProt:] synonym: "C7H6Fe7NO7S9V" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[V]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9O7.7Fe.N.9S.V/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MXVNVMVAVFDURP-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:AA0393 "RESID" xref: SUBMITTER:12870953 "PubMed citation" is_a: CHEBI:35166 [Term] id: CHEBI:35171 name: elemental vanadium is_a: CHEBI:27275 [Term] id: CHEBI:35170 name: vanadium(0) def: "An elemental vanadium that has formula V." [] synonym: "vanadium dust" RELATED [ChemIDplus:] synonym: "vanadium" RELATED [IUPAC:] synonym: "Vn" RELATED [IUPAC:] synonym: "vanadium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "V(0)" RELATED [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-62-2 "CAS Registry Number" is_a: CHEBI:35171 [Term] id: CHEBI:52456 name: vanadium-51 def: "The stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(51)23V" RELATED [IUPAC:] synonym: "(51)V" RELATED [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[51V]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35170 [Term] id: CHEBI:37221 name: niobium molecular entity is_a: CHEBI:33746 relationship: has_part CHEBI:33344 [Term] id: CHEBI:37222 name: tantalum molecular entity is_a: CHEBI:33746 relationship: has_part CHEBI:33348 [Term] id: CHEBI:37223 name: dubnium molecular entity is_a: CHEBI:33746 relationship: has_part CHEBI:33349 [Term] id: CHEBI:33747 name: nickel group molecular entity synonym: "nickel group molecular entity" EXACT [ChEBI:] synonym: "nickel group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33362 [Term] id: CHEBI:33748 name: nickel molecular entity synonym: "nickel compounds" RELATED [ChEBI:] synonym: "nickel molecular entities" RELATED [ChEBI:] synonym: "nickel molecular entity" EXACT [ChEBI:] is_a: CHEBI:33747 relationship: has_part CHEBI:28112 [Term] id: CHEBI:35438 name: nickel coordination entity synonym: "nickel coordination entity" EXACT [ChEBI:] synonym: "nickel coordination compounds" RELATED [ChEBI:] synonym: "nickel coordination entities" RELATED [ChEBI:] is_a: CHEBI:33748 [Term] id: CHEBI:49928 name: tetracyanonickelate(2-) alt_id: CHEBI:49927 alt_id: CHEBI:30025 def: "A nickel coordination entity that has formula C4N4Ni." [] synonym: "TETRACYANONICKELATE ION" RELATED [PDBeChem:] synonym: "tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-1)-tetrakis(cyano-C)nickelate(2-)" RELATED [ChemIDplus:] synonym: "tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanonickelate" RELATED [ChemIDplus:] synonym: "[Ni(CN)4](2-)" RELATED [IUPAC:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUWOSUXMFKRUSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TCN "PDBeChem" xref: Gmelin:3182 "Gmelin Registry Number" xref: MolBase:93 "MolBase" xref: ChemIDplus:48042-08-6 "CAS Registry Number" xref: Gmelin:3181 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30368 name: tetracyanonickelate(4-) def: "A nickel coordination entity that has formula C4N4Ni." [] synonym: "tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)4](4-)" RELATED [IUPAC:] synonym: "tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.Ni/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNMJTRAPAVKOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:42 "MolBase" xref: Gmelin:240535 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:35439 name: pentacyanonickelate(3-) synonym: "pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] is_a: CHEBI:35438 [Term] id: CHEBI:30370 name: (TBPY-5)-pentacyanonickelate(3-) def: "A pentacyanonickelate(3-) that has formula C5N5Ni." [] synonym: "(TBPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:26 "MolBase" xref: Gmelin:464742 "Gmelin Registry Number" is_a: CHEBI:35439 [Term] id: CHEBI:30371 name: (SPY-5)-pentacyanonickelate(3-) def: "A pentacyanonickelate(3-) that has formula C5N5Ni." [] synonym: "(SPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:969 "MolBase" xref: Gmelin:306116 "Gmelin Registry Number" xref: Gmelin:306115 "Gmelin Registry Number" is_a: CHEBI:35439 [Term] id: CHEBI:30369 name: pentacyanonickelate(2-) def: "A nickel coordination entity that has formula C5N5Ni." [] synonym: "[Ni(CN)5](2-)" RELATED [IUPAC:] synonym: "pentacyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUMJGKSXLMJMDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:65 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30374 name: tetraamminediaquanickel(2+) def: "A nickel coordination entity that has formula H16N4NiO2." [] synonym: "tetraamminediaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(NH3)4(OH2)2](2+)" RELATED [MolBase:] synonym: "tetraamminediaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H16N4NiO2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRYRPCCQFHGQPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:430835 "Gmelin Registry Number" xref: MolBase:615 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30379 name: ethylenediaminetetraacetatonickelate(2-) def: "A nickel coordination entity that has formula C10H12N2NiO8." [] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(edta)](2-)" RELATED [IUPAC:] synonym: "[NiEdta](2-)" RELATED [MolBase:] synonym: "C10H12N2NiO8" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HTLPAEWBUABNNS-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:525 "MolBase" xref: Gmelin:237491 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30373 name: hexaamminenickel(2+) def: "A nickel coordination entity that has formula H18N6Ni." [] synonym: "[Ni(NH3)6](2+)" RELATED [IUPAC:] synonym: "hexaamminenickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminenickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H18N6Ni" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H3N.Ni/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CPZZEOWMWRFVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:201 "MolBase" xref: Gmelin:49717 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30375 name: hexaaquanickel(2+) def: "A nickel coordination entity that has formula H12NiO6." [] synonym: "hexaaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(OH2)6](2+)" RELATED [MolBase:] synonym: "H12NiO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VMNGQVOJJXRBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82363 "Gmelin Registry Number" xref: MolBase:96 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30384 name: dibromobis(triethylphosphane)nickel def: "A nickel coordination entity that has formula C12H30Br2NiP2." [] synonym: "dibromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiBr2(PEt3)2]" RELATED [MolBase:] synonym: "dibromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30Br2NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJKONMDCALKWEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:219318 "Gmelin Registry Number" xref: MolBase:913 "MolBase" xref: Gmelin:201990 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30679 name: nickelocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Ni." [] synonym: "Nickelocen" RELATED [ChEBI:] synonym: "di-pi-cyclopentadienylnickel" RELATED [NIST Chemistry WebBook:] synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)nickel" RELATED [NIST Chemistry WebBook:] synonym: "[Ni(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelocene" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Ni" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ni]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=FOOKRXHSBKEWSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1271-28-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-28-9 "CAS Registry Number" xref: Gmelin:3412 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51002 [Term] id: CHEBI:30380 name: tetraaqua(ethane-1,2-diamine)nickel(2+) def: "A nickel coordination entity that has formula C2H16N2NiO4." [] synonym: "tetraaqua(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(en)(OH2)4](2+)" RELATED [IUPAC:] synonym: "[Ni(OH2)4En](2+)" RELATED [MolBase:] synonym: "tetraaqua(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H16N2NiO4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZQVJMBWRQERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:82613 "Gmelin Registry Number" xref: MolBase:757 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30393 name: tetrakis(pyridine)nickel(2+) def: "A nickel coordination entity that has formula C20H20N4Ni." [] synonym: "tetrakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(py)4](2+)" RELATED [IUPAC:] synonym: "[NiPy4](2+)" RELATED [MolBase:] synonym: "C20H20N4Ni" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KEZWDLSPDOTRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:528 "MolBase" xref: Gmelin:227590 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30382 name: tetrakis(trifluorophosphane)nickel def: "A nickel coordination entity that has formula F12NiP4." [] synonym: "[Ni(PF3)4]" RELATED [IUPAC:] synonym: "tetrakis(phosphorus trifluoride)nickel" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(trifluorophosphane)nickel" EXACT [IUPAC:] synonym: "Tetrakis(trifluorophosphine)nickel" RELATED [ChemIDplus:] synonym: "tetrakis(trifluoridophosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "F12NiP4" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)[Ni+4]([P-](F)(F)F)([P-](F)(F)F)[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4F3P.Ni/c4*1-4(2)3;" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBNRHVYQQTHJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:143884 "Gmelin Registry Number" xref: ChemIDplus:13859-65-9 "CAS Registry Number" xref: MolBase:270 "MolBase" xref: NIST Chemistry WebBook:13859-65-9 "CAS Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30385 name: tribromobis(triethylphosphane)nickel def: "A nickel coordination entity that has formula C12H30Br3NiP2." [] synonym: "tribromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiBr3(PEt3)2]" RELATED [MolBase:] synonym: "tribromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30Br3NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WRNLWKOMPKNQJK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:46 "MolBase" xref: Gmelin:219663 "Gmelin Registry Number" xref: Gmelin:696854 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30381 name: tris(ethane-1,2-diamine)nickel(2+) def: "A nickel coordination entity that has formula C6H24N6Ni." [] synonym: "tris(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiEn3](2+)" RELATED [MolBase:] synonym: "tris(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(en)3](2+)" RELATED [IUPAC:] synonym: "C6H24N6Ni" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]([H])([H])[Ni++]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UREWEEKALSAYFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:269 "MolBase" xref: Gmelin:218454 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:34887 name: nickel dichloride def: "A compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2." [] synonym: "[NiCl2]" RELATED [IUPAC:] synonym: "Nickel chloride" RELATED [KEGG COMPOUND:] synonym: "nickel(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelous chloride" RELATED [ChemIDplus:] synonym: "nickel dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "NiCl2" RELATED [IUPAC:] synonym: "Nickel(II) chloride" RELATED [KEGG COMPOUND:] synonym: "Cl2Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Ni]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QMMRZOWCJAIUJA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7718-54-9 "CAS Registry Number" xref: CiteXplore:7671317 "PubMed citation" xref: CiteXplore:11739495 "PubMed citation" xref: KEGG COMPOUND:7718-54-9 "CAS Registry Number" xref: ChemIDplus:7718-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C14711 "KEGG COMPOUND" is_a: CHEBI:35438 [Term] id: CHEBI:30394 name: hexakis(pyridine)nickel(2+) def: "A nickel coordination entity that has formula C30H30N6Ni." [] synonym: "hexakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(py)6](2+)" RELATED [IUPAC:] synonym: "C30H30N6Ni" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCHEAMBCNIJLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:361283 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30392 name: nickel tetrafluoride def: "A nickel coordination entity that has formula F4Ni." [] synonym: "NiF4" RELATED [IUPAC:] synonym: "tetrafluoridonickel" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiF4]" RELATED [MolBase:] synonym: "nickel(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Ni/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HSQLWDFHNPKAME-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:168 "MolBase" xref: Gmelin:1565370 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:33749 name: platinum molecular entity synonym: "platinum molecular entity" EXACT [ChEBI:] synonym: "platinum molecular entities" RELATED [ChEBI:] synonym: "platinum compounds" RELATED [ChEBI:] is_a: CHEBI:33747 relationship: has_part CHEBI:33364 [Term] id: CHEBI:33862 name: platinum coordination entity synonym: "platinum coordination entity" EXACT [ChEBI:] synonym: "platinum coordination entities" RELATED [ChEBI:] synonym: "platinum coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33749 is_a: CHEBI:33861 [Term] id: CHEBI:30650 name: diaquatetrahydroxidoplatinum def: "A platinum coordination entity that has formula H8O6Pt." [] synonym: "diaquatetrahydroxidoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diaquatetrahydroxidoplatinum(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diaquatetrahydroxyplatinum" RELATED [ChemIDplus:] synonym: "[Pt(OH)4(OH2)2]" RELATED [ChEBI:] synonym: "H8O6Pt" RELATED FORMULA [ChEBI:] synonym: "[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXDKMTYQJUXAB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52438-26-3 "CAS Registry Number" is_a: CHEBI:33862 [Term] id: CHEBI:31355 name: carboplatin def: "A platinum coordination entity that has formula C6H12N2O4Pt." [] synonym: "cbdca" RELATED [ChemIDplus:] synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" RELATED [ChemIDplus:] synonym: "Paraplatin" RELATED [ChemIDplus:] synonym: "Carboplatin" EXACT [KEGG DRUG:] synonym: "C6H12N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "C6H6O4Pt.2H3N" RELATED FORMULA [KEGG DRUG:] synonym: "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OLESAACUTLOWQZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:51428 "Gmelin Registry Number" xref: KEGG DRUG:D01363 "KEGG DRUG" xref: KEGG DRUG:41575-94-4 "CAS Registry Number" xref: ChEMBL:400022 "ChEMBL COMPOUND" xref: ChemIDplus:41575-94-4 "CAS Registry Number" xref: Gmelin:1044703 "Gmelin Registry Number" is_a: CHEBI:33862 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:35610 [Term] id: CHEBI:31941 name: oxaliplatin def: "A platinum coordination entity that has formula C6H14N2.C2O4.Pt." [] synonym: "Eloxatin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaliplatine" RELATED INN [ChEBI:] synonym: "oxaliplatino" RELATED INN [DrugBank:] synonym: "oxalato(1,2-diaminocyclohexane)platinum(II)" RELATED [ChemIDplus:] synonym: "(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum" RELATED [ChemIDplus:] synonym: "oxaliplatinum" RELATED INN [DrugBank:] synonym: "oxaliplatin" RELATED INN [KEGG DRUG:] synonym: "Oxaliplatin" EXACT [KEGG COMPOUND:] synonym: "C6H14N2.C2O4.Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "C8H14N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROHGHOFXNOHSO-BNTLRKBRSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13258 "KEGG COMPOUND" xref: KEGG DRUG:D01790 "KEGG DRUG" xref: Gmelin:1046012 "Gmelin Registry Number" xref: Gmelin:28892 "Gmelin Registry Number" xref: KEGG COMPOUND:61825-94-3 "CAS Registry Number" xref: DrugBank:DB00526 "DrugBank" xref: ChemIDplus:63121-00-6 "CAS Registry Number" xref: ChEMBL:775006 "ChEMBL COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:33862 relationship: has_role CHEBI:25435 [Term] id: CHEBI:31898 name: nedaplatin def: "A platinum coordination entity that has formula C2H8N2O3Pt." [] synonym: "(SP-4-3)-diammine[(hydroxy-kappaO)acetato(2-)-kappaO]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "Nedaplatin" EXACT [KEGG COMPOUND:] synonym: "(glycolato-O,O')diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(glycolato)platinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(glycolato)platinum" RELATED [ChemIDplus:] synonym: "C2H8N2O3Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYAVMUDJCHAASE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12862 "KEGG COMPOUND" xref: KEGG COMPOUND:95734-82-0 "CAS Registry Number" xref: ChemIDplus:95734-82-0 "CAS Registry Number" xref: KEGG DRUG:D01416 "KEGG DRUG" is_a: CHEBI:33862 [Term] id: CHEBI:51214 name: diamminedichloroplatinum synonym: "diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diammine(dichloro)platinum" RELATED [ChEBI:] synonym: "diammineplatinum dichloride" RELATED [NIST Chemistry WebBook:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:14913-33-8 "CAS Registry Number" xref: Gmelin:101110 "Gmelin Registry Number" is_a: CHEBI:33862 [Term] id: CHEBI:27899 name: cisplatin alt_id: CHEBI:23314 alt_id: CHEBI:3722 def: "A platinum-containing anticancer drug that interacts with, and forms cross-links between, DNA and proteins. It is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary." [] synonym: "Platamine" RELATED [DrugBank:] synonym: "Peyrone's salt" RELATED [ChEBI:] synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus:] synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase:] synonym: "cis-DDP" RELATED [ChemIDplus:] synonym: "cisplatinum" RELATED INN [ChemIDplus:] synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus:] synonym: "Platinol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank:] synonym: "cisplatin" RELATED INN [ChemIDplus:] synonym: "Randa" RELATED BRAND_NAME [DrugBank:] synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank:] synonym: "Peyrone's chloride" RELATED [ChemIDplus:] synonym: "cisplatino" RELATED INN [ChemIDplus:] synonym: "Platinex" RELATED BRAND_NAME [DrugBank:] synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "cisplatine" RELATED INN [ChemIDplus:] synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank:] synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "Cisplatin" EXACT [KEGG COMPOUND:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:] synonym: "H6Cl2N2Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZZYRPGZAFOLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MolBase:25 "MolBase" xref: ChemIDplus:15663-27-1 "CAS Registry Number" xref: Patent:DE2318020 "Patent" xref: KEGG DRUG:D00275 "KEGG DRUG" xref: ChEMBL:428069 "ChEMBL COMPOUND" xref: DrugBank:DB00515 "DrugBank" xref: Gmelin:2519 "Gmelin Registry Number" xref: Patent:DE2329485 "Patent" xref: KEGG COMPOUND:15663-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C06911 "KEGG COMPOUND" relationship: has_role CHEBI:35610 is_a: CHEBI:51214 relationship: has_role CHEBI:25435 [Term] id: CHEBI:35852 name: transplatin def: "A diamminedichloroplatinum that has formula Cl2H6N2Pt." [] synonym: "trans-DDP" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) diamminedichloride" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) ammonium chloride" RELATED [ChemIDplus:] synonym: "(SP-4-1)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Dichlorodiammine platinum" RELATED [ChemIDplus:] synonym: "trans-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-1)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Platinumdiammine dichloride" RELATED [ChemIDplus:] synonym: "trans-Diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChemIDplus:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZZYRPGZAFOLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14913-33-8 "CAS Registry Number" xref: Gmelin:2520 "Gmelin Registry Number" is_a: CHEBI:51214 [Term] id: CHEBI:49801 name: platinum dichloride def: "A platinum coordination entity consisting of platinum(II) bound to two chlorine atoms." [] synonym: "Muriate of platinum" RELATED [ChemIDplus:] synonym: "Platinium dichloride" RELATED [ChemIDplus:] synonym: "PLATINUM(II) DI-CHLORIDE" RELATED [PDBeChem:] synonym: "Platinous chloride" RELATED [ChemIDplus:] synonym: "platinum(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) chloride" RELATED [ChemIDplus:] synonym: "Cl2Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CLSUSRZJUQMOHH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8566016 "PubMed citation" xref: PDBeChem:PCL "PDBeChem" xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:1744965 "Gmelin Registry Number" xref: ChemIDplus:10025-65-7 "CAS Registry Number" is_a: CHEBI:33862 [Term] id: CHEBI:49202 name: elemental platinum is_a: CHEBI:33749 [Term] id: CHEBI:33400 name: platinum(0) def: "An elemental platinum that has formula Pt." [] synonym: "Pt(0)" RELATED [ChEBI:] synonym: "platinum metal" RELATED [NIST Chemistry WebBook:] synonym: "platinum" RELATED [IUPAC:] synonym: "Ptn" RELATED [IUPAC:] synonym: "platinum black" RELATED [NIST Chemistry WebBook:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt" RELATED InChI [ChEBI:] synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" xref: Gmelin:8862 "Gmelin Registry Number" is_a: CHEBI:49202 [Term] id: CHEBI:50831 name: platinum nanoparticle def: "A nanoparticle consisting of platinum atoms." [] synonym: "Pt NP" RELATED [ChEBI:] synonym: "Pt" RELATED FORMULA [ChEBI:] is_a: CHEBI:49202 is_a: CHEBI:52855 [Term] id: CHEBI:37230 name: palladium molecular entity synonym: "palladium compounds" RELATED [ChEBI:] synonym: "palladium molecular entities" RELATED [ChEBI:] synonym: "palladium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33747 relationship: has_part CHEBI:33363 [Term] id: CHEBI:52858 name: elemental palladium is_a: CHEBI:37230 [Term] id: CHEBI:52853 name: palladium nanoparticle def: "A nanoparticle consisting of palladium atoms." [] synonym: "Pd nanoparticle" RELATED [SUBMITTER:] synonym: "Pd NP" RELATED [SUBMITTER:] is_a: CHEBI:52855 is_a: CHEBI:52858 [Term] id: CHEBI:53435 name: palladium coordination entity synonym: "palladium coordination entities" RELATED [ChEBI:] synonym: "palladium coordination compound" RELATED [ChEBI:] synonym: "palladium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:37230 [Term] id: CHEBI:53434 name: palladium(II) chloride def: "A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms." [] synonym: "Palladium dichloride" RELATED [ChemIDplus:] synonym: "Palladium(II) chloride" EXACT [ChemIDplus:] synonym: "Dichloropalladium" RELATED [ChemIDplus:] synonym: "Palladium(2+) chloride" RELATED [ChemIDplus:] synonym: "Palladous chloride" RELATED [ChemIDplus:] synonym: "Palladium chloride" RELATED [ChemIDplus:] synonym: "PdCl2" RELATED [ChEBI:] synonym: "Cl2Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PIBWKRNGBLPSSY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8128173 "Beilstein Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: Beilstein:9307 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7647-10-1 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: ChemIDplus:7647-10-1 "CAS Registry Number" xref: CiteXplore:10469300 "PubMed citation" is_a: CHEBI:53435 [Term] id: CHEBI:37231 name: darmstadtium molecular entity is_a: CHEBI:33747 relationship: has_part CHEBI:33367 [Term] id: CHEBI:33767 name: cobalt group molecular entity synonym: "cobalt group molecular entities" RELATED [ChEBI:] synonym: "cobalt group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33358 [Term] id: CHEBI:33888 name: cobalt molecular entity synonym: "cobalt compounds" RELATED [ChEBI:] synonym: "cobalt molecular entity" EXACT [ChEBI:] synonym: "cobalt molecular entities" RELATED [ChEBI:] is_a: CHEBI:33767 relationship: has_part CHEBI:27638 [Term] id: CHEBI:33890 name: cobalt coordination entity synonym: "cobalt coordination compounds" RELATED [ChEBI:] synonym: "cobalt coordination entities" RELATED [ChEBI:] synonym: "cobalt coordination entity" EXACT [ChEBI:] is_a: CHEBI:33888 is_a: CHEBI:33861 [Term] id: CHEBI:30678 name: cobaltocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Co." [] synonym: "cobaltocene" EXACT [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Co" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Co]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=PXFGMRZPRDJDEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1277-43-6 "CAS Registry Number" xref: ChemIDplus:1277-43-6 "CAS Registry Number" xref: Gmelin:3372 "Gmelin Registry Number" is_a: CHEBI:33890 is_a: CHEBI:51002 [Term] id: CHEBI:30330 name: hexaamminecobalt(2+) def: "A cobalt coordination entity that has formula CoH18N6." [] synonym: "hexaamminecobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminecobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(NH3)6](2+)" RELATED [MolBase:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.6H3N/h;6*1H3/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JUDIFEZHDXDZRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:86 "MolBase" xref: Gmelin:2584 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:30027 name: hexaamminecobalt(3+) def: "A cobalt coordination entity that has formula CoH18N6." [] synonym: "COBALT HEXAMMINE ION" RELATED [PDBeChem:] synonym: "hexaamminecobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(NH3)6](3+)" RELATED [IUPAC:] synonym: "hexaamminecobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DYLMFCCYOUSRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:80 "MolBase" xref: Gmelin:2585 "Gmelin Registry Number" xref: PDBeChem:NCO "PDBeChem" is_a: CHEBI:33890 [Term] id: CHEBI:63021 name: hexaamminecobalt(III) chloride def: "A cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions." [] synonym: "hexammine cobalt(III) chloride" RELATED [SUBMITTER:] synonym: "hexaamminecobalt(3+) trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt hexammine chloride" RELATED [SUBMITTER:] synonym: "Hexaaminecobalt chloride" RELATED [ChemIDplus:] synonym: "Hexaaminecobalt trichloride" RELATED [ChemIDplus:] synonym: "hexaamminecobalt(III) chloride" EXACT [ChEBI:] synonym: "Cobalt-hexamine chloride" RELATED [ChemIDplus:] synonym: "Cl3CoH18N6" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBGZYGSWFSYFI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Wikipedia:Hexamminecobalt(III)_chloride "Wikipedia" xref: ChemIDplus:10534-89-1 "CAS Registry Number" xref: CiteXplore:16041078 "PubMed citation" xref: CiteXplore:3020510 "PubMed citation" relationship: has_part CHEBI:30027 is_a: CHEBI:33890 [Term] id: CHEBI:30323 name: hexaaquacobalt(2+) def: "A cobalt coordination entity that has formula CoH12O6." [] synonym: "hexaaquacobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(OH2)6](2+)" RELATED [MolBase:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Co++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NABPGEXIIPDAIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:77 "MolBase" xref: Gmelin:26589 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:30028 name: hexaaquacobalt(3+) def: "A cobalt coordination entity that has formula CoH12O6." [] synonym: "hexaaquacobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "COBALT ION,6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "hexaaquacobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(OH2)6](3+)" RELATED [MolBase:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SZVWFEVRDOMFNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OCO "PDBeChem" xref: MolBase:32 "MolBase" xref: Gmelin:26590 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:30331 name: hexacyanocobaltate(3-) def: "A cobalt coordination entity that has formula C6CoN6." [] synonym: "hexacyanidocobaltate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidocobaltate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanocobaltate (III)" RELATED [ChemIDplus:] synonym: "[Co(CN)6](3-)" RELATED [MolBase:] synonym: "C6CoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6CN.Co/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRIMEDLCLFPULZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17632-85-8 "CAS Registry Number" xref: Gmelin:3971 "Gmelin Registry Number" xref: MolBase:109 "MolBase" is_a: CHEBI:33890 [Term] id: CHEBI:30332 name: tetranitratocobaltate(2-) def: "A cobalt coordination entity that has formula CoN4O12." [] synonym: "tetranitratocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitratocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Co(NO3)4](2-)" RELATED [MolBase:] synonym: "CoN4O12" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Co--]12345ON(=O)=[O]1.O=N(O2)=[O]3.O=N(O4)=[O]5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.4NO3/c;4*2-1(3)4/q+2;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWUGAGGAALRGQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:131 "MolBase" xref: Gmelin:1878154 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:35698 name: cobalt salt synonym: "cobalt salts" RELATED [ChEBI:] synonym: "cobalt salt" EXACT [ChEBI:] is_a: CHEBI:33888 [Term] id: CHEBI:33887 name: rhodium molecular entity synonym: "rhodium molecular entities" RELATED [ChEBI:] synonym: "rhodium molecular entity" EXACT [ChEBI:] synonym: "rhodium compounds" RELATED [ChEBI:] is_a: CHEBI:33767 relationship: has_part CHEBI:33359 [Term] id: CHEBI:33889 name: rhodium coordination entity synonym: "rhodium coordination entity" EXACT [ChEBI:] synonym: "rhodium coordination compound" RELATED [ChEBI:] synonym: "rhodium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33887 is_a: CHEBI:33767 [Term] id: CHEBI:33863 name: cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C16H24N6O4Rh2." [] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)6](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[tris(acetonitrile)rhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[{Rh(NCMe)3}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "C16H24N6O4Rh2" RELATED FORMULA [ChEBI:] synonym: "CC#[N][Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[N]#CC)([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TYCHTLNVSSRTRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33889 [Term] id: CHEBI:33891 name: hexaamminerhodium(3+) def: "A rhodium coordination entity that has formula H18N6Rh." [] synonym: "hexaamminerhodium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Rh(NH3)6](3+)" RELATED [MolBase:] synonym: "RHODIUM HEXAMINE ION" RELATED [PDBeChem:] synonym: "H18N6Rh" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6H3N.Rh/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGYYKTIOJIEIKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RHD "PDBeChem" xref: MolBase:354 "MolBase" xref: Gmelin:184932 "Gmelin Registry Number" is_a: CHEBI:33889 [Term] id: CHEBI:33894 name: cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C12H22N4O6Rh2." [] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis{[bis(acetonitrile)]aquarhodium}(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[{Rh(NCMe)2(OH2)}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)" RELATED [ChEBI:] synonym: "C12H22N4O6Rh2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[O]([H])[H])([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4C2H3N.2C2H4O2.2H2O.2Rh/c4*1-2-3;2*1-2(3)4;;;;/h4*1H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEJMHDZCTQZNRY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1004932 "Gmelin Registry Number" is_a: CHEBI:33889 [Term] id: CHEBI:33895 name: cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C8H20N2O8Rh2." [] synonym: "cis-[{Rh(NCMe)(OH2)2}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[(acetonitrile)diaquarhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)2(H2O)4](2+)" RELATED [ChEBI:] synonym: "C8H20N2O8Rh2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([O]([H])[H])[O]([H])[H])([N]#CC)[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H3N.2C2H4O2.4H2O.2Rh/c2*1-2-3;2*1-2(3)4;;;;;;/h2*1H3;2*1H3,(H,3,4);4*1H2;;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEGEOYBRUCQIA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33889 [Term] id: CHEBI:37228 name: iridium molecular entity synonym: "iridium molecular entity" EXACT [ChEBI:] synonym: "iridium molecular entities" RELATED [ChEBI:] synonym: "iridium compounds" RELATED [ChEBI:] is_a: CHEBI:33767 relationship: has_part CHEBI:49666 [Term] id: CHEBI:52667 name: iridium coordination entity synonym: "iridium coordination compound" RELATED [ChEBI:] synonym: "iridium coordination compounds" RELATED [ChEBI:] synonym: "iridium coordination entities" RELATED [ChEBI:] is_a: CHEBI:37228 is_a: CHEBI:33767 [Term] id: CHEBI:37229 name: meitnerium molecular entity is_a: CHEBI:33767 relationship: has_part CHEBI:33361 [Term] id: CHEBI:33768 name: titanium group molecular entity synonym: "titanium group molecular entities" RELATED [ChEBI:] synonym: "titanium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 relationship: has_part CHEBI:33345 [Term] id: CHEBI:37217 name: titanium molecular entity synonym: "titanium molecular entities" RELATED [ChEBI:] synonym: "titanium compounds" RELATED [ChEBI:] synonym: "titanium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33768 relationship: has_part CHEBI:33341 [Term] id: CHEBI:32234 name: titanium dioxide def: "A titanium molecular entity that has formula O2Ti." [] synonym: "titania" RELATED [ChemIDplus:] synonym: "Titandioxid" RELATED [ChemIDplus:] synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Titanium dioxide" EXACT [KEGG COMPOUND:] synonym: "Titanium oxide" RELATED [KEGG COMPOUND:] synonym: "[TiO2]" RELATED [MolBase:] synonym: "dioxyde de titane" RELATED [ChEBI:] synonym: "dioxido de titanio" RELATED [ChEBI:] synonym: "oxido de titanio(IV)" RELATED [ChEBI:] synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "TiO2" RELATED [IUPAC:] synonym: "O2Ti" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=[Ti]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.Ti" RELATED InChI [ChEBI:] synonym: "InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13463-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C13409 "KEGG COMPOUND" xref: MolBase:272 "MolBase" xref: NIST Chemistry WebBook:13463-67-7 "CAS Registry Number" xref: Wikipedia:Titanium_Dioxide "Wikipedia" xref: Gmelin:9354 "Gmelin Registry Number" xref: ChemIDplus:13463-67-7 "CAS Registry Number" xref: Gmelin:833511 "Gmelin Registry Number" xref: ChEMBL:775087 "ChEMBL COMPOUND" is_a: CHEBI:37217 [Term] id: CHEBI:46748 name: rutile synonym: "titanium dioxide (rutile type)" EXACT IUPAC_NAME [IUPAC:] synonym: "sagenite" RELATED [ChemIDplus:] synonym: "rutile" EXACT [ChemIDplus:] synonym: "rutile titanium dioxide" RELATED [ChemIDplus:] synonym: "O2Ti" RELATED FORMULA [ChEBI:] xref: Gmelin:19206 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1317-80-2 "CAS Registry Number" xref: ChemIDplus:1317-80-2 "CAS Registry Number" is_a: CHEBI:32234 [Term] id: CHEBI:50873 name: titanium dioxide nanotube def: "A nanotube consisting of titanium dioxide." [] synonym: "titania nanotube" RELATED [ChEBI:] synonym: "TiO2 nanotube" RELATED [ChEBI:] synonym: "O2Ti" RELATED FORMULA [ChEBI:] is_a: CHEBI:50796 is_a: CHEBI:32234 [Term] id: CHEBI:51050 name: titanium dioxide nanoparticle def: "A nanoparticle consisting of titanium dioxide." [] synonym: "TiO2 nanoparticle" RELATED [ChEBI:] synonym: "O2Ti" RELATED FORMULA [ChEBI:] is_a: CHEBI:32234 is_a: CHEBI:52855 [Term] id: CHEBI:51004 name: titanium coordination entity synonym: "titanium coordination entity" EXACT [ChEBI:] synonym: "titanium coordination entities" RELATED [ChEBI:] synonym: "titanium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:37217 is_a: CHEBI:33861 [Term] id: CHEBI:51003 name: titanocenes def: "Compounds containing a titanocene [bis(eta(5)-cyclopentadienyl)titanium] skeleton." [] is_a: CHEBI:33963 is_a: CHEBI:51004 [Term] id: CHEBI:50950 name: titanocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes." [] synonym: "bis(eta(5)-cyclopentadienyl)titanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ti(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "Ti(Cp)2" RELATED [NIST Chemistry WebBook:] synonym: "bis(eta(5)-cyclopentadienyl)titanium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Ti" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ti]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQYFLFUZRJOLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:15444905 "Reaxys Registry Number" xref: NIST Chemistry WebBook:1271-29-0 "CAS Registry Number" xref: ChemIDplus:1271-29-0 "CAS Registry Number" xref: Gmelin:165034 "Gmelin Registry Number" is_a: CHEBI:51002 is_a: CHEBI:51003 [Term] id: CHEBI:37218 name: zirconium molecular entity synonym: "zirconium compounds" RELATED [ChEBI:] synonym: "zirconium molecular entities" RELATED [ChEBI:] synonym: "zirconium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33768 relationship: has_part CHEBI:33342 [Term] id: CHEBI:51001 name: zirconium coordination entity synonym: "zirconium coordination entity" EXACT [ChEBI:] synonym: "zirconium coordination compounds" RELATED [ChEBI:] synonym: "zirconium coordination entities" RELATED [ChEBI:] is_a: CHEBI:37218 is_a: CHEBI:33861 [Term] id: CHEBI:50999 name: zirconocenes def: "Compounds containing a zirconocene [bis(eta(5)-cyclopentadienyl)zirconium] skeleton." [] is_a: CHEBI:51001 is_a: CHEBI:33963 [Term] id: CHEBI:51000 name: zirconocene def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes." [] synonym: "bis(eta(5)-cyclopentadienyl)zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cp2Zr" RELATED [ChEBI:] synonym: "bis(eta(5)-cyclopentadienyl)zirconium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Zr" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Zr]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWIXEBCYIMCRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:13218592 "Reaxys Registry Number" xref: Gmelin:279249 "Gmelin Registry Number" is_a: CHEBI:50999 is_a: CHEBI:51002 [Term] id: CHEBI:51018 name: borazirconocene def: "One of a class of 1,1-bimetalloalkenes with the general formula R-C(ZrCp2Cl)B(OR)2, in which a zirconocene and a dioxaborolane are linked via their metal atoms to a common C atom of an alkene." [] synonym: "borazirconocenes" RELATED [ChEBI:] is_a: CHEBI:50999 [Term] id: CHEBI:59824 name: [(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconocene chloride def: "A gem-borazirconocene in which the two cyclopentadienyl rings, Cl, and C(sp(2)) bonded to a dioxaborolanyl system are coordinated to the zirconium atom." [] synonym: "chloro[bis(eta(5)-cyclopentadienyl)][(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32BClO2Zr" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)\\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22BO2.2C5H5.ClH.Zr/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13;2*1-2-4-5-3-1;;/h8H,1-7H3;2*1-5H;1H;/q;;;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMWBMFOMSNBUMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51018 [Term] id: CHEBI:53479 name: zirconyl chloride def: "A zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines." [] synonym: "Dichlorooxozirconium" RELATED [ChemIDplus:] synonym: "Zirconium dichloride oxide" RELATED [ChemIDplus:] synonym: "ZrOCl2" RELATED [ChemIDplus:] synonym: "Zirconium oxychloride" RELATED [ChemIDplus:] synonym: "Zirconium chloride oxide" RELATED [ChemIDplus:] synonym: "dichloro(oxo)zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "ZrCl2O" RELATED [ChemIDplus:] synonym: "Chlorozirconyl" RELATED [ChemIDplus:] synonym: "Zirconium oxydichloride" RELATED [ChemIDplus:] synonym: "Cl2OZr" RELATED FORMULA [ChEBI:] synonym: "Cl[Zr](Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCAPQRVQMIMAN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:42782 "Gmelin Registry Number" xref: CiteXplore:2469014 "PubMed citation" xref: CiteXplore:8991630 "PubMed citation" xref: ChemIDplus:7699-43-6 "CAS Registry Number" xref: Reaxys:13202996 "Reaxys Registry Number" xref: Reaxys:14243567 "Reaxys Registry Number" xref: Gmelin:1041792 "Gmelin Registry Number" xref: Gmelin:9649 "Gmelin Registry Number" is_a: CHEBI:51001 [Term] id: CHEBI:37219 name: hafnium molecular entity is_a: CHEBI:33768 relationship: has_part CHEBI:33343 [Term] id: CHEBI:37220 name: rutherfordium molecular entity is_a: CHEBI:33768 relationship: has_part CHEBI:33346 [Term] id: CHEBI:33773 name: scandium group molecular entity synonym: "scandium group molecular entities" RELATED [ChEBI:] synonym: "scandium group molecular entity" EXACT [ChEBI:] synonym: "scandium group compounds" RELATED [ChEBI:] is_a: CHEBI:33497 relationship: has_part CHEBI:33335 [Term] id: CHEBI:37202 name: scandium molecular entity synonym: "scandium molecular entity" EXACT [ChEBI:] synonym: "scandium compounds" RELATED [ChEBI:] synonym: "scandium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33773 relationship: has_part CHEBI:33330 [Term] id: CHEBI:37203 name: yttrium molecular entity synonym: "yttrium compounds" RELATED [ChEBI:] synonym: "yttrium molecular entities" RELATED [ChEBI:] synonym: "yttrium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33773 relationship: has_part CHEBI:33331 [Term] id: CHEBI:37215 name: lanthanum molecular entity synonym: "lanthanum molecular entity" EXACT [ChEBI:] synonym: "lanthanum compounds" RELATED [ChEBI:] synonym: "lanthanum molecular entities" RELATED [ChEBI:] is_a: CHEBI:33773 relationship: has_part CHEBI:33336 is_a: CHEBI:33775 [Term] id: CHEBI:37216 name: actinium molecular entity is_a: CHEBI:33773 relationship: has_part CHEBI:33337 is_a: CHEBI:33498 [Term] id: CHEBI:33677 name: f-block molecular entity def: "A molecular entity containing one or more atoms of an f-block element." [] synonym: "f-block molecular entities" RELATED [ChEBI:] synonym: "f-block compounds" RELATED [ChEBI:] is_a: CHEBI:33497 relationship: has_part CHEBI:33562 [Term] id: CHEBI:33498 name: actinoid molecular entity synonym: "actinoid molecular entities" RELATED [ChEBI:] synonym: "actinoid compounds" RELATED [ChEBI:] relationship: has_part CHEBI:33320 is_a: CHEBI:33677 [Term] id: CHEBI:33499 name: uranium molecular entity synonym: "uranium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33498 relationship: has_part CHEBI:27214 [Term] id: CHEBI:37587 name: uranium coordination entity synonym: "uranium coordination entities" RELATED [ChEBI:] synonym: "uranium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33499 is_a: CHEBI:33861 [Term] id: CHEBI:33430 name: uranium halide synonym: "uranium halides" RELATED [ChEBI:] synonym: "uranium halide" EXACT [ChEBI:] is_a: CHEBI:37587 [Term] id: CHEBI:30235 name: uranium hexafluoride def: "An uranium halide that has formula F6U." [] synonym: "uranium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridouranium" EXACT IUPAC_NAME [IUPAC:] synonym: "[UF6]" RELATED [IUPAC:] synonym: "Hexafluorouranium" RELATED [NIST Chemistry WebBook:] synonym: "F6U" RELATED FORMULA [ChEBI:] synonym: "F[U](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.U/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=SANRKQGLYCLAFE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2923 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-81-5 "CAS Registry Number" xref: ChemIDplus:7783-81-5 "CAS Registry Number" is_a: CHEBI:33430 [Term] id: CHEBI:50559 name: elemental uranium is_a: CHEBI:33499 [Term] id: CHEBI:50558 name: monoatomic uranium synonym: "atomic uranium" RELATED [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] is_a: CHEBI:50559 [Term] id: CHEBI:33500 name: uranium cation synonym: "uranium cations" RELATED [ChEBI:] synonym: "uranium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] is_a: CHEBI:50558 [Term] id: CHEBI:49936 name: uranium(0) alt_id: CHEBI:49935 alt_id: CHEBI:32996 def: "A monoatomic uranium that has formula U." [] synonym: "URANIUM ATOM" RELATED [PDBeChem:] synonym: "uranium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium" RELATED [IUPAC:] synonym: "U(0)" RELATED [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U" RELATED InChI [ChEBI:] synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:U1 "PDBeChem" xref: Gmelin:16315 "Gmelin Registry Number" is_a: CHEBI:50558 [Term] id: CHEBI:50560 name: diuranium def: "An elemental uranium that has formula U2." [] synonym: "diuranium(U--U)" EXACT IUPAC_NAME [IUPAC:] synonym: "U2" RELATED FORMULA [ChEBI:] synonym: "[U]#[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2U" RELATED InChI [ChEBI:] synonym: "InChIKey=VANPZBANAIIRJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:396577 "Gmelin Registry Number" is_a: CHEBI:50559 [Term] id: CHEBI:37302 name: thorium molecular entity def: "An actinoid molecular entity containing at least one atome of thorium." [] synonym: "thorium compounds" RELATED [ChEBI:] synonym: "thorium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33498 relationship: has_part CHEBI:33385 [Term] id: CHEBI:37339 name: thorium dioxide def: "A thorium molecular entity that has formula O2Th." [] synonym: "thoria" RELATED [ChemIDplus:] synonym: "ThO2" RELATED [IUPAC:] synonym: "thorium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "thorium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Th" RELATED FORMULA [ChEBI:] synonym: "O=[Th]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2O.Th" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUFMDLYAMJYST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1314-20-1 "CAS Registry Number" xref: Gmelin:141638 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1314-20-1 "CAS Registry Number" is_a: CHEBI:37302 [Term] id: CHEBI:37303 name: protactinium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33386 [Term] id: CHEBI:37305 name: neptunium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33387 [Term] id: CHEBI:37306 name: plutonium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33388 [Term] id: CHEBI:37307 name: americium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33389 [Term] id: CHEBI:37308 name: curium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33390 [Term] id: CHEBI:37309 name: berkelium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33391 [Term] id: CHEBI:37310 name: californium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33392 [Term] id: CHEBI:37311 name: einsteinium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33393 [Term] id: CHEBI:37312 name: fermium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33394 [Term] id: CHEBI:37313 name: mendelevium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33395 [Term] id: CHEBI:37314 name: nobelium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33396 [Term] id: CHEBI:37315 name: lawrencium molecular entity is_a: CHEBI:33498 relationship: has_part CHEBI:33397 is_a: CHEBI:33676 [Term] id: CHEBI:33775 name: lanthanoid molecular entity synonym: "lanthanoid molecular entities" RELATED [ChEBI:] synonym: "lanthanoid compounds" RELATED [ChEBI:] relationship: has_part CHEBI:33319 is_a: CHEBI:33677 [Term] id: CHEBI:35728 name: lanthanoid coordination entity synonym: "lanthanoid coordination entities" RELATED [ChEBI:] synonym: "lanthanoid coordination entity" EXACT [ChEBI:] synonym: "lanthanoid coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33775 [Term] id: CHEBI:35730 name: gadolinium coordination entity synonym: "gadolinium coordination compounds" RELATED [ChEBI:] synonym: "gadolinium coordination entity" EXACT [ChEBI:] synonym: "gadolinium coordination entities" RELATED [ChEBI:] is_a: CHEBI:35729 is_a: CHEBI:35728 [Term] id: CHEBI:31643 name: gadoteridol def: "A non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." [] synonym: "gadoteridol" EXACT [ChemIDplus:] synonym: "gadolinium-HP-DO3A" RELATED [ChemIDplus:] synonym: "GD-HP-DO 3A" RELATED [ChemIDplus:] synonym: "gadoteridol" RELATED INN [KEGG DRUG:] synonym: "Gd-HPDO3A" RELATED [ChEBI:] synonym: "[2,2',2''-{10-[2-(hydroxy-kappaO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato-kappaO(3-)]gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate" RELATED [IUPAC:] synonym: "gadoteridolum" RELATED INN [ChemIDplus:] synonym: "C17H29N4O7.Gd" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H29GdN4O7" RELATED FORMULA [ChEBI:] synonym: "[H][O]1C(C)C[N]23CC[N]45CC[N]67CC[N]8(CC2)CC(=O)[O-][Gd+3]13468([O-]C(=O)C5)[O-]C(=O)C7" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Patent:US4885363 "Patent" xref: DrugBank:DB00597 "DrugBank" xref: Gmelin:897397 "Gmelin Registry Number" xref: Patent:EP292689 "Patent" xref: KEGG DRUG:D01137 "KEGG DRUG" xref: Wikipedia:Gadoteridol "Wikipedia" xref: ChemIDplus:120066-54-8 "CAS Registry Number" xref: ChEMBL:774544 "ChEMBL COMPOUND" is_a: CHEBI:35730 relationship: has_role CHEBI:37335 [Term] id: CHEBI:31644 name: gadoversetamide def: "A gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver." [] synonym: "gadoversetamide" EXACT [ChemIDplus:] synonym: "gadolinium 8,11-bis(carboxylatomethyl)-14-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-6-oxo-2-oxa-5,8,11,14-tetraazahexadecan-16-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "OptiMARK" RELATED BRAND_NAME [DrugBank:] synonym: "C20H34GdN5O10" RELATED FORMULA [ChEBI:] synonym: "C20H34N5O10.Gd" RELATED FORMULA [KEGG DRUG:] synonym: "[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBEAOBRDTOXWRZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:11736544 "Reaxys Registry Number" xref: ChemIDplus:131069-91-5 "CAS Registry Number" xref: DrugBank:DB00538 "DrugBank" xref: Wikipedia:Gadoversetamide "Wikipedia" xref: ChEMBL:774408 "ChEMBL COMPOUND" xref: Gmelin:1701622 "Gmelin Registry Number" xref: KEGG DRUG:D01646 "KEGG DRUG" is_a: CHEBI:35730 relationship: has_role CHEBI:37335 [Term] id: CHEBI:31797 name: gadopentetate dimeglumine def: "A gadolinium coordination entity that has formula C28H54GdN5O20." [] synonym: "dimeglumine-gadolinium-dtpa" RELATED [ChemIDplus:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "meglumine gadopentetate" RELATED [ChemIDplus:] synonym: "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate" RELATED [ChemIDplus:] synonym: "gadopentetate dimeglumine" EXACT [KEGG DRUG:] synonym: "Magnevist" RELATED [ChemIDplus:] synonym: "gadopentetic acid dimeglumine salt" RELATED [ChemIDplus:] synonym: "C28H54GdN5O20" RELATED FORMULA [ChEBI:] synonym: "C14H20N3O10.2C7H17NO5.Gd" RELATED FORMULA [KEGG DRUG:] synonym: "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGMLJQFQKXPRGA-VPVMAENOSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86050-77-3 "CAS Registry Number" xref: Gmelin:1500338 "Gmelin Registry Number" xref: KEGG DRUG:D01707 "KEGG DRUG" is_a: CHEBI:35730 relationship: has_part CHEBI:35778 relationship: has_role CHEBI:37335 [Term] id: CHEBI:35778 name: gadopentetate def: "A gadolinium coordination entity that has formula C14H20GdN3O10." [] synonym: "Gd(H2dtpa)" RELATED [IUPAC:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20GdN3O10" RELATED FORMULA [ChEBI:] synonym: "[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IZOOGPBRAOKZFK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Wikipedia:Gadopentetate "Wikipedia" xref: Gmelin:1967848 "Gmelin Registry Number" xref: Gmelin:2162158 "Gmelin Registry Number" is_a: CHEBI:35730 relationship: has_role CHEBI:37335 [Term] id: CHEBI:37288 name: gadolinium trichloride def: "A gadolinium coordination entity that has formula Cl3Gd." [] synonym: "gadolinium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[GdCl3]" RELATED [MolBase:] synonym: "GdCl3" RELATED [IUPAC:] synonym: "gadolinium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium chloride" RELATED [NIST Chemistry WebBook:] synonym: "gadolinium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Gd" RELATED FORMULA [ChEBI:] synonym: "Cl[Gd](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Gd/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANOSLIBWSCIT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1286 "MolBase" xref: Gmelin:2240 "Gmelin Registry Number" xref: ChemIDplus:10138-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:10138-52-0 "CAS Registry Number" is_a: CHEBI:35730 [Term] id: CHEBI:37289 name: gadolinium(3+) perchlorate def: "A gadolinium coordination entity that has formula Cl3GdO12." [] synonym: "tris(tetraoxidochlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[Gd(ClO4)3]" RELATED [IUPAC:] synonym: "[Gd(OClO3)3]" RELATED [MolBase:] synonym: "gadolinium(III) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(ClO4)3" RELATED [IUPAC:] synonym: "tris(perchlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3GdO12" RELATED FORMULA [ChEBI:] synonym: "O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYBHAIGYQVICOT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1287 "MolBase" xref: Gmelin:12731 "Gmelin Registry Number" is_a: CHEBI:35730 [Term] id: CHEBI:37333 name: gadodiamide def: "A non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." [] synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate" RELATED [IUPAC:] synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate" RELATED [IUPAC:] synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26GdN5O8" RELATED FORMULA [ChEBI:] synonym: "CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHFFEYYPYZMNU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00225 "DrugBank" xref: ChemIDplus:131410-48-5 "CAS Registry Number" xref: Wikipedia:Gadodiamide "Wikipedia" xref: ChEMBL:774297 "ChEMBL COMPOUND" is_a: CHEBI:35730 relationship: has_role CHEBI:37335 [Term] id: CHEBI:37262 name: cerium coordination entity synonym: "cerium coordination entities" RELATED [ChEBI:] synonym: "cerium coordination compounds" RELATED [ChEBI:] synonym: "cerium coordination entity" EXACT [ChEBI:] is_a: CHEBI:37261 is_a: CHEBI:35728 [Term] id: CHEBI:35458 name: cerium trichloride def: "A cerium coordination entity that has formula CeCl3." [] synonym: "cerous chloride" RELATED [ChemIDplus:] synonym: "cerium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[CeCl3]" RELATED [ChEBI:] synonym: "cerous(III) chloride" RELATED [ChemIDplus:] synonym: "CeCl3" RELATED [IUPAC:] synonym: "cerium chloride" RELATED [NIST Chemistry WebBook:] synonym: "cerium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridocerium" EXACT IUPAC_NAME [IUPAC:] synonym: "CeCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Ce](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYLVYHXQOHJDJL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-86-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-86-5 "CAS Registry Number" xref: Gmelin:1828 "Gmelin Registry Number" xref: ChemIDplus:11098-86-5 "CAS Registry Number" is_a: CHEBI:37262 [Term] id: CHEBI:37269 name: hexanitratocerate(2-) def: "A cerium coordination entity that has formula CeN6O18." [] synonym: "hexanitratocerate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanitratocerate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ce(NO3)6](2-)" RELATED [MolBase:] synonym: "CeN6O18" RELATED FORMULA [ChEBI:] synonym: "O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXUQWOBUXGXBDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:356348 "Gmelin Registry Number" xref: MolBase:729 "MolBase" is_a: CHEBI:37262 [Term] id: CHEBI:37268 name: europium coordination entity synonym: "europium coordination entities" RELATED [ChEBI:] synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium coordination entity" EXACT [ChEBI:] is_a: CHEBI:37266 is_a: CHEBI:35728 [Term] id: CHEBI:52729 name: Eu(tta)3DEADIT def: "A europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units." [] synonym: "{4-[4,6-di(1H-indazol-1-yl-kappaN(2))-1,3,5-triazin-2-yl-kappaN(5)]-N,N-diethylaniline}{tris[4,4,4-trifluoro-3-(hydroxy-kappaO)-1-(thiophen-2-yl)but-2-en-1-onato-kappaO]}europium" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H36EuF9N8O6S3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)-c1nc([nH]c(n1)-n1[nH]cc2ccccc12)-n1[nH]cc2ccccc12.FC(F)(F)C(\\O[Eu](O\\C(=C/C(=O)c1cccs1)C(F)(F)F)O\\C(=C/C(=O)c1cccs1)C(F)(F)F)=C\\C(=O)c1cccs1" RELATED SMILES [ChEBI:] is_a: CHEBI:37268 relationship: has_role CHEBI:51217 [Term] id: CHEBI:35729 name: gadolinium molecular entity synonym: "gadolinium compounds" RELATED [ChEBI:] synonym: "gadolinium molecular entity" EXACT [ChEBI:] synonym: "gadolinium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:33375 [Term] id: CHEBI:37285 name: elemental gadolinium is_a: CHEBI:35729 [Term] id: CHEBI:37261 name: cerium molecular entity synonym: "cerium molecular entities" RELATED [ChEBI:] synonym: "cerium compounds" RELATED [ChEBI:] synonym: "cerium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:33369 [Term] id: CHEBI:37265 name: elemental cerium is_a: CHEBI:37261 [Term] id: CHEBI:37266 name: europium molecular entity synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium molecular entities" RELATED [ChEBI:] synonym: "europium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:32999 [Term] id: CHEBI:37267 name: elemental europium is_a: CHEBI:37266 [Term] id: CHEBI:37279 name: praseodymium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:49828 [Term] id: CHEBI:37280 name: neodymium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33372 [Term] id: CHEBI:37281 name: promethium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33373 [Term] id: CHEBI:37282 name: samarium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33374 [Term] id: CHEBI:37284 name: terbium molecular entity synonym: "terbium molecular entities" RELATED [ChEBI:] synonym: "terbium compounds" RELATED [ChEBI:] synonym: "terbium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:33376 [Term] id: CHEBI:37295 name: dysprosium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33377 [Term] id: CHEBI:37297 name: holmium molecular entity synonym: "holmium molecular entities" RELATED [ChEBI:] synonym: "holmium molecular entity" EXACT [ChEBI:] synonym: "holmium compounds" RELATED [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:49648 [Term] id: CHEBI:37298 name: erbium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33379 [Term] id: CHEBI:37299 name: thulium molecular entity is_a: CHEBI:33775 relationship: has_part CHEBI:33380 [Term] id: CHEBI:37300 name: ytterbium molecular entity synonym: "ytterbium molecular entity" EXACT [ChEBI:] synonym: "ytterbium molecular entities" RELATED [ChEBI:] synonym: "ytterbium compounds" RELATED [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:33381 [Term] id: CHEBI:37301 name: lutetium molecular entity synonym: "lutetium compounds" RELATED [ChEBI:] synonym: "lutetium molecular entity" EXACT [ChEBI:] synonym: "lutetium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33775 relationship: has_part CHEBI:33382 is_a: CHEBI:33676 [Term] id: CHEBI:33861 name: transition element coordination entity synonym: "transition element coordination entities" RELATED [ChEBI:] synonym: "transition metal coordination entities" RELATED [ChEBI:] synonym: "transition metal coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33497 [Term] id: CHEBI:33963 name: metallocene def: "Organometallic coordination compounds in which one atom of a transition metal such as iron, ruthenium or osmium is bonded to and only to the face of two cyclopentadienyl [eta(5)-(C5H5)] ligands which lie in parallel planes. The term should not be used for analogues having rings other than cyclopentadienyl as ligands." [] synonym: "metallocene" EXACT IUPAC_NAME [IUPAC:] synonym: "metallocene" EXACT [IUPAC:] synonym: "metallocenes" EXACT IUPAC_NAME [IUPAC:] synonym: "metaloceno" RELATED [IUPAC:] synonym: "metallocenes" RELATED [ChEBI:] synonym: "metalocenos" RELATED [IUPAC:] synonym: "Metallocen" RELATED [ChEBI:] is_a: CHEBI:33861 [Term] id: CHEBI:51002 name: bis(eta(5)-cyclopentadienyl)metal(II) is_a: CHEBI:33963 [Term] id: CHEBI:36265 name: transition element oxoacid synonym: "transition element oxoacids" RELATED [ChEBI:] synonym: "transition metal oxoacids" RELATED [ChEBI:] synonym: "transition metal oxoacid" RELATED [ChEBI:] is_a: CHEBI:33861 [Term] id: CHEBI:53393 name: heteropolyacid macromolecule def: "A macromolecule composed of hydrogen and oxygen with certain metals (W, Mo, V) and non-metals (Si, P, As)." [] synonym: "heteropolyacid" RELATED [ChEBI:] synonym: "HPAs" RELATED [SUBMITTER:] synonym: "heteropolyacids" RELATED [SUBMITTER:] synonym: "heteropoly acids" RELATED [SUBMITTER:] synonym: "heteropoly acid" RELATED [SUBMITTER:] synonym: "HPA" RELATED [SUBMITTER:] is_a: CHEBI:33839 is_a: CHEBI:33861 [Term] id: CHEBI:61431 name: heteropolyacid polymer def: "A polymer, composed of heteropolyacid macromolecules." [] synonym: "heteropoly acid" RELATED [ChEBI:] synonym: "HPAs" RELATED [ChEBI:] synonym: "heteropoly acids" RELATED [ChEBI:] synonym: "heteropolyacids" RELATED [ChEBI:] synonym: "HPA" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53393 [Term] id: CHEBI:33676 name: d-block molecular entity def: "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element." [] synonym: "d-block compounds" RELATED [ChEBI:] synonym: "d-block molecular entities" RELATED [ChEBI:] synonym: "d-block molecular entity" EXACT [ChEBI:] relationship: has_part CHEBI:33561 is_a: CHEBI:33497 [Term] id: CHEBI:33673 name: zinc group molecular entity synonym: "zinc group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 relationship: has_part CHEBI:33340 [Term] id: CHEBI:27364 name: zinc molecular entity synonym: "zinc molecular entities" RELATED [ChEBI:] synonym: "zinc compounds" RELATED [ChEBI:] is_a: CHEBI:33673 relationship: has_part CHEBI:27363 [Term] id: CHEBI:36566 name: zinc coordination entity synonym: "zinc coordination entities" RELATED [ChEBI:] synonym: "zinc coordination compounds" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:27364 [Term] id: CHEBI:32076 name: zinc pyrithione def: "A zinc coordination entity that has formula C10H8N2O2S2Zn." [] synonym: "(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc" RELATED [ChEBI:] synonym: "bis(2-pyridylthio)zinc 1,1'-dioxide" RELATED [ChemIDplus:] synonym: "bis(2-pyridinethiol-1-oxide)zinc" RELATED [ChemIDplus:] synonym: "bis(1-hydroxy-2(1H)-pyridinethionato)zinc" RELATED [ChemIDplus:] synonym: "zinc pyridinethione" RELATED [ChemIDplus:] synonym: "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrithion-Zink" RELATED [ChEBI:] synonym: "Pyrithione zinc" RELATED [KEGG COMPOUND:] synonym: "Zinc pyrithione" EXACT [KEGG COMPOUND:] synonym: "C10H8N2O2S2Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTPSWLRZXRHDNX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Wikipedia:Pyrithione_Zinc "Wikipedia" xref: ChEMBL:774422 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13427 "KEGG COMPOUND" xref: ChemIDplus:13463-41-7 "CAS Registry Number" xref: Gmelin:470197 "Gmelin Registry Number" xref: KEGG COMPOUND:13463-41-7 "CAS Registry Number" xref: KEGG DRUG:D01938 "KEGG DRUG" is_a: CHEBI:36566 [Term] id: CHEBI:49558 name: diaminozinc def: "A zinc coordination entity that has formula H4N2Zn." [] synonym: "zinc diazanide" RELATED [PDBeChem:] synonym: "diaminozinc" EXACT [PDBeChem:] synonym: "zinc diazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2Zn" RELATED FORMULA [ChEBI:] synonym: "N[Zn]N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2N.Zn/h2*1H2;/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQJFBJISJZGASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DAZ "PDBeChem" xref: Gmelin:163961 "Gmelin Registry Number" is_a: CHEBI:36566 [Term] id: CHEBI:52498 name: zineb def: "A polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand." [] synonym: "zinc ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC:] synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2S4Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn++].[S-]C(=S)NCCNC([S-])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMHNZOICSMBGDH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:12122-67-7 "CAS Registry Number" xref: ChEMBL:935130 "ChEMBL COMPOUND" xref: Beilstein:4165797 "Beilstein Registry Number" xref: KEGG COMPOUND:C15232 "KEGG COMPOUND" xref: ChemIDplus:12122-67-7 "CAS Registry Number" is_a: CHEBI:33839 relationship: has_role CHEBI:24127 is_a: CHEBI:36566 [Term] id: CHEBI:37253 name: elemental zinc is_a: CHEBI:27364 [Term] id: CHEBI:37256 name: dizinc def: "An elemental zinc that has formula Zn2." [] synonym: "zinc dimer" RELATED [NIST Chemistry WebBook:] synonym: "dizinc" EXACT IUPAC_NAME [IUPAC:] synonym: "dizinc(Zn--Zn)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn2" RELATED [IUPAC:] synonym: "Zn2" RELATED FORMULA [ChEBI:] synonym: "[Zn]=[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=QNDQILQPPKQROV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12597-63-6 "CAS Registry Number" xref: Gmelin:606 "Gmelin Registry Number" is_a: CHEBI:37253 [Term] id: CHEBI:30185 name: zinc(0) def: "An elemental zinc that has formula Zn." [] synonym: "zinc" RELATED [IUPAC:] synonym: "zinc(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn(0)" RELATED [ChEBI:] synonym: "Znn" RELATED [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-66-6 "CAS Registry Number" xref: ChemIDplus:7440-66-6 "CAS Registry Number" is_a: CHEBI:37253 [Term] id: CHEBI:52761 name: zinc-67 def: "The stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(67)Zn" RELATED [IUPAC:] synonym: "(67)30Zn" RELATED [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[67Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30185 [Term] id: CHEBI:36560 name: zinc oxide alt_id: CHEBI:32311 alt_id: CHEBI:30186 def: "A zinc molecular entity that has formula OZn." [] synonym: "oxido de cinc" RELATED [ChEBI:] synonym: "oxyde de zinc" RELATED [ChEBI:] synonym: "Zinkoxid" RELATED [ChEBI:] synonym: "ZnO" RELATED [IUPAC:] synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OZn" RELATED FORMULA [ChEBI:] synonym: "O=[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O.Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOMVQKBTHCTTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Zinc_Oxide "Wikipedia" xref: ChEMBL:775079 "ChEMBL COMPOUND" xref: KEGG DRUG:D01170 "KEGG DRUG" xref: Gmelin:13738 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1314-13-2 "CAS Registry Number" xref: ChemIDplus:1314-13-2 "CAS Registry Number" is_a: CHEBI:27364 [Term] id: CHEBI:50836 name: zinc oxide nanoparticle def: "A nanoparticle consisting of zinc oxide." [] synonym: "ZnO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36560 is_a: CHEBI:52855 [Term] id: CHEBI:50874 name: zinc oxide nanotube def: "A nanotube consisting of zinc oxide." [] synonym: "ZnO nanotube" RELATED [ChEBI:] synonym: "OZn" RELATED FORMULA [ChEBI:] is_a: CHEBI:36560 is_a: CHEBI:50796 [Term] id: CHEBI:52520 name: zinc oxide nanorod def: "A nanorod composed of zinc oxide." [] synonym: "ZnO nanorod" RELATED [ChEBI:] is_a: CHEBI:50805 is_a: CHEBI:36560 [Term] id: CHEBI:22978 name: cadmium molecular entity synonym: "cadmium compounds" RELATED [ChEBI:] synonym: "cadmium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33673 relationship: has_part CHEBI:22977 [Term] id: CHEBI:36565 name: cadmium coordination entity synonym: "cadmium coordination entities" RELATED [ChEBI:] synonym: "cadmium coordination compounds" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:22978 [Term] id: CHEBI:36661 name: tetrahydroxocadmiate(2-) def: "A cadmium coordination entity that has formula CdH4O4." [] synonym: "Cd(OH)4(2-)" RELATED [IUPAC:] synonym: "[Cd(OH)4](2-)" RELATED [MolBase:] synonym: "tetrahydroxidocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CdH4O4" RELATED FORMULA [ChEBI:] synonym: "O[Cd--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.4H2O/h;4*1H2/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PLIFGSXXRIUNGJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:323665 "Gmelin Registry Number" xref: MolBase:142 "MolBase" is_a: CHEBI:36565 [Term] id: CHEBI:35456 name: cadmium dichloride def: "A cadmium coordination entity that has formula CdCl2." [] synonym: "cadmium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[CdCl2]" RELATED [MolBase:] synonym: "cadmium(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorocadmium" RELATED [ChemIDplus:] synonym: "cadmium(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium chloride" RELATED [ChemIDplus:] synonym: "CdCl2" RELATED [IUPAC:] synonym: "Kadmiumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "Caddy" RELATED [ChemIDplus:] synonym: "CdCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YKYOUMDCQGMQQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10108-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C15233 "KEGG COMPOUND" xref: MolBase:1667 "MolBase" xref: ChEMBL:982764 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:10108-64-2 "CAS Registry Number" xref: Gmelin:912918 "Gmelin Registry Number" is_a: CHEBI:36565 [Term] id: CHEBI:37249 name: elemental cadmium is_a: CHEBI:22978 [Term] id: CHEBI:50293 name: cadmium salt is_a: CHEBI:22978 [Term] id: CHEBI:50292 name: cadmium sulfate def: "A cadmium salt that has formula CdO4S." [] synonym: "cadmium sulphate" RELATED [ChemIDplus:] synonym: "cadmium monosulfate" RELATED [ChemIDplus:] synonym: "Kadmiumsulfat" RELATED [ChEBI:] synonym: "cadmium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CdSO4" RELATED [IUPAC:] synonym: "sulfate de cadmium" RELATED [ChEBI:] synonym: "cadmium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cadmiumsulfat" RELATED [ChEBI:] synonym: "sulfato de cadmio" RELATED [ChEBI:] synonym: "CdO4S" RELATED FORMULA [ChEBI:] synonym: "[Cd++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCUOBSQYDGUHHT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:8295 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10124-36-4 "CAS Registry Number" xref: ChemIDplus:10124-36-4 "CAS Registry Number" is_a: CHEBI:50293 [Term] id: CHEBI:50833 name: cadmium sulfide def: "A cadmium molecular entity that has formula CdS." [] synonym: "Cadmiumsulfid" RELATED [ChEBI:] synonym: "Kadmiumsulfid" RELATED [ChEBI:] synonym: "cadmium(II) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium sulphide" RELATED [ChEBI:] synonym: "CdS" RELATED FORMULA [ChEBI:] synonym: "S=[Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.S" RELATED InChI [ChEBI:] synonym: "InChIKey=CJOBVZJTOIVNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13655 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1306-23-6 "CAS Registry Number" is_a: CHEBI:22978 [Term] id: CHEBI:50832 name: cadmium sulfide nanoparticle def: "A nanoparticle consisting of cadmium sulfide." [] synonym: "CdS" RELATED FORMULA [ChEBI:] is_a: CHEBI:50833 is_a: CHEBI:52855 [Term] id: CHEBI:50834 name: cadmium selenide def: "A cadmium molecular entity that has formula CdSe." [] synonym: "cadmium(II) selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "CdSe" RELATED FORMULA [ChEBI:] synonym: "[Se]=[Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.Se" RELATED InChI [ChEBI:] synonym: "InChIKey=AQCDIIAORKRFCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1306-24-7 "CAS Registry Number" xref: Gmelin:13656 "Gmelin Registry Number" is_a: CHEBI:22978 [Term] id: CHEBI:50835 name: cadmium selenide nanoparticle synonym: "CdS" RELATED FORMULA [ChEBI:] is_a: CHEBI:50834 is_a: CHEBI:52855 [Term] id: CHEBI:25196 name: mercury molecular entity synonym: "mercury molecular entities" RELATED [ChEBI:] synonym: "mercury compounds" RELATED [ChEBI:] is_a: CHEBI:33673 relationship: has_part CHEBI:25195 [Term] id: CHEBI:35113 name: elemental mercury is_a: CHEBI:25196 [Term] id: CHEBI:16170 name: mercury(0) alt_id: CHEBI:5713 alt_id: CHEBI:13369 alt_id: CHEBI:29319 def: "Elemental mercury of oxidation state zero." [] synonym: "Hgn" RELATED [IUPAC:] synonym: "metallic mercury" RELATED [NIST Chemistry WebBook:] synonym: "Mercury" RELATED [KEGG COMPOUND:] synonym: "Hg" RELATED [KEGG COMPOUND:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(0)" EXACT [IUPAC:] synonym: "Hg(0)" RELATED [ChEBI:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Mercury_(element) "Wikipedia" xref: UM-BBD:c0387 "UM-BBD compID" xref: KEGG COMPOUND:C01319 "KEGG COMPOUND" xref: KEGG COMPOUND:7439-97-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-97-6 "CAS Registry Number" is_a: CHEBI:35113 relationship: has_role CHEBI:50911 [Term] id: CHEBI:36561 name: mercury coordination entity synonym: "mercury coordination compounds" RELATED [ChEBI:] synonym: "mercury coordination entities" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:25196 [Term] id: CHEBI:49639 name: mercury dibromide alt_id: CHEBI:33212 alt_id: CHEBI:49638 def: "A mercury coordination entity composed of mercury and bromine with the formula HgBr2." [] synonym: "mercury(2+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "HgBr2" RELATED [IUPAC:] synonym: "mercuric bromide" RELATED [ChemIDplus:] synonym: "mercury(II) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury bromide" RELATED [NIST Chemistry WebBook:] synonym: "DIBROMOMERCURY" RELATED [PDBeChem:] synonym: "Br2Hg" RELATED FORMULA [ChEBI:] synonym: "Br[Hg]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NGYIMTKLQULBOO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Wikipedia:Mercury(II)_bromide "Wikipedia" xref: Reaxys:8127939 "Reaxys Registry Number" xref: CiteXplore:15074688 "PubMed citation" xref: ChemIDplus:7789-47-1 "CAS Registry Number" xref: Gmelin:277818 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7789-47-1 "CAS Registry Number" xref: PDBeChem:HG2 "PDBeChem" is_a: CHEBI:36561 [Term] id: CHEBI:31823 name: mercury dichloride def: "A mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed." [] synonym: "perchloride of mercury" RELATED [ChemIDplus:] synonym: "sublimate" RELATED [ChemIDplus:] synonym: "Sulema" RELATED [NIST Chemistry WebBook:] synonym: "mercuric bichloride" RELATED [ChemIDplus:] synonym: "mercury(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure mercurique" RELATED [ChemIDplus:] synonym: "mercury bichloride" RELATED [NIST Chemistry WebBook:] synonym: "ClHgCl" RELATED [ChEBI:] synonym: "mercuric chloride" RELATED [ChEBI:] synonym: "Sublimat" RELATED [NIST Chemistry WebBook:] synonym: "corrosive sublimate" RELATED [ChemIDplus:] synonym: "mercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "HgCl2" RELATED [IUPAC:] synonym: "mercury perchloride" RELATED [NIST Chemistry WebBook:] synonym: "corrosive mercury chloride" RELATED [ChemIDplus:] synonym: "Mercuric chloride" RELATED [KEGG COMPOUND:] synonym: "hydrargyrum bichloratum" RELATED [ChEBI:] synonym: "mercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Quecksilber(II)-chlorid" RELATED [ChEBI:] synonym: "bichlorure de mercure" RELATED [ChemIDplus:] synonym: "dichloromercury" RELATED [ChemIDplus:] synonym: "dichlorure de mercure" RELATED [ChEBI:] synonym: "Cl2Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWJROJCJINYWOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Reaxys:4937255 "Reaxys Registry Number" xref: CiteXplore:7980848 "PubMed citation" xref: KEGG DRUG:D01905 "KEGG DRUG" xref: KEGG COMPOUND:7487-94-7 "CAS Registry Number" xref: ChemIDplus:7487-94-7 "CAS Registry Number" xref: Gmelin:100830 "Gmelin Registry Number" xref: ChEMBL:898244 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C13377 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7487-94-7 "CAS Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:49659 name: mercury diiodide alt_id: CHEBI:33208 alt_id: CHEBI:49658 def: "A mercury coordination entity composed of mercury and iodine with formula HgI2." [] synonym: "mercury(II) iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercuric iodide" RELATED [NIST Chemistry WebBook:] synonym: "diiodomercury" RELATED [PDBeChem:] synonym: "mercury diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "HgI2" RELATED [IUPAC:] synonym: "MERCURY (II) IODIDE" RELATED [PDBeChem:] synonym: "HgI2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "I[Hg]I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFDLHELOZYVNJE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Wikipedia:Mercury(II)_iodide "Wikipedia" xref: DrugBank:DB04445 "DrugBank" xref: NIST Chemistry WebBook:7774-29-0 "CAS Registry Number" xref: ChemIDplus:7774-29-0 "CAS Registry Number" xref: Gmelin:277788 "Gmelin Registry Number" xref: PDBeChem:HGI "PDBeChem" is_a: CHEBI:36561 [Term] id: CHEBI:33050 name: dimercury dichloride def: "A mercury coordination entity that has formula Cl2Hg2." [] synonym: "mild mercury chloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury(I) chloride" RELATED [NIST Chemistry WebBook:] synonym: "Quecksilber(I)-chlorid" RELATED [ChEBI:] synonym: "(dimercury) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHgHgCl" RELATED [ChEBI:] synonym: "chlorure mercureux" RELATED [ChemIDplus:] synonym: "Kalomel" RELATED [ChEBI:] synonym: "mercury subchloride" RELATED [NIST Chemistry WebBook:] synonym: "mercurous chloride" RELATED [NIST Chemistry WebBook:] synonym: "dimercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "calomel" RELATED [ChemIDplus:] synonym: "Hg2Cl2" RELATED [IUPAC:] synonym: "Cl2Hg2" RELATED FORMULA [ChEBI:] synonym: "Cl[Hg][Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMNIUBKTOKEHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10112-91-1 "CAS Registry Number" xref: Gmelin:25976 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10112-91-1 "CAS Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:33210 name: dimercury diacetate def: "A mercury coordination entity that has formula C4H6Hg2O4." [] synonym: "bis(acetyloxy)dimercury" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury di(acetate)" RELATED [ChemIDplus:] synonym: "mercurous acetate" RELATED [ChemIDplus:] synonym: "C4H6Hg2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg][Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTLCGIKWGSDBMN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:631-60-7 "CAS Registry Number" xref: ChemIDplus:631-60-7 "CAS Registry Number" xref: Gmelin:218182 "Gmelin Registry Number" xref: Gmelin:119956 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:49727 name: (acetyloxy)mercury(1+) alt_id: CHEBI:49723 alt_id: CHEBI:33209 def: "A mercury coordination entity that has formula C2H3HgO2." [] synonym: "MERCURY ACETATE ION" RELATED [PDBeChem:] synonym: "(acetyloxy)mercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3HgO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWSOAYZXYZDDPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:MAC "PDBeChem" xref: Gmelin:101066 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36573 name: mercury dicyanide def: "A mercury coordination entity that has formula C2HgN2." [] synonym: "hydrargyrum cyanatum" RELATED [ChemIDplus:] synonym: "mercury(II) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury cyanide" RELATED [NIST Chemistry WebBook:] synonym: "mercury dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Quecksilber(II)-cyanid" RELATED [ChEBI:] synonym: "mercurius cyanatus" RELATED [ChemIDplus:] synonym: "cyanure de mercure" RELATED [ChemIDplus:] synonym: "Hg(CN)2" RELATED [IUPAC:] synonym: "[Hg(CN)2]" RELATED [MolBase:] synonym: "mercuric cyanide" RELATED [ChemIDplus:] synonym: "dicyanomercury" RELATED [ChemIDplus:] synonym: "C2HgN2" RELATED FORMULA [ChEBI:] synonym: "N#C[Hg]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Hg/c2*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQGYCXFLEQVDJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4652800 "Beilstein Registry Number" xref: MolBase:127 "MolBase" xref: Beilstein:3679510 "Beilstein Registry Number" xref: ChemIDplus:592-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:592-04-1 "CAS Registry Number" xref: Gmelin:2563 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36574 name: diamminemercury(2+) def: "A mercury coordination entity that has formula H6HgN2." [] synonym: "[Hg(NH3)2](2+)" RELATED [MolBase:] synonym: "diamminemercury(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminemercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6HgN2" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Hg++][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.2H3N/h;2*1H3/q+2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GWMSFRRMDITVNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:217473 "Gmelin Registry Number" xref: MolBase:147 "MolBase" is_a: CHEBI:36561 [Term] id: CHEBI:36577 name: tetrakis(thiocyanato)mercurate(2-) def: "A mercury coordination entity that has formula C4HgN4S4." [] synonym: "tetrakis(thiocyanato-kappaS)mercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato)mercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Hg(SCN)4](2-)" RELATED [MolBase:] synonym: "C4HgN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Hg--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XSFOMMKLVUIBQB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:439 "MolBase" xref: Gmelin:165557 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:33211 name: mercury diacetate def: "A mercury coordination entity that has formula C4H6HgO4." [] synonym: "diacetoxymercury" RELATED [ChemIDplus:] synonym: "mercury(2+) acetate" RELATED [ChemIDplus:] synonym: "mercury(II) acetate" RELATED [ChemIDplus:] synonym: "mercury di(acetate)" RELATED [ChemIDplus:] synonym: "bis(acetyloxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercuric diacetate" RELATED [ChemIDplus:] synonym: "mercuric acetate" RELATED [ChemIDplus:] synonym: "C4H6HgO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRMYZIKAHFEUFJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1600-27-7 "CAS Registry Number" xref: Beilstein:1099660 "Beilstein Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36563 name: zinc group coordination entity synonym: "zinc group coordination entities" RELATED [ChEBI:] synonym: "zinc group coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33673 [Term] id: CHEBI:37233 name: ununbium molecular entity synonym: "ununbium compounds" RELATED [ChEBI:] synonym: "ununbium molecular entity" EXACT [ChEBI:] synonym: "ununbium molecular entities" RELATED [ChEBI:] synonym: "copernicium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33673 relationship: has_part CHEBI:33517 [Term] id: CHEBI:36357 name: polyatomic entity def: "Any molecular entity consisting of more than one atom." [] synonym: "polyatomic entities" RELATED [ChEBI:] is_a: CHEBI:23367 relationship: has_part CHEBI:24433 [Term] id: CHEBI:25367 name: molecule def: "An electrically neutral entity consisting of more than one atom." [] synonym: "molecula" RELATED [IUPAC:] synonym: "neutral molecular compounds" RELATED [IUPAC:] synonym: "molecule" EXACT [IUPAC:] synonym: "Molekuel" RELATED [ChEBI:] synonym: "molecules" RELATED [IUPAC:] synonym: "molecule" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36357 [Term] id: CHEBI:51151 name: dipolar compound is_a: CHEBI:25367 [Term] id: CHEBI:27369 name: zwitterion def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] synonym: "compuestos zwitterionicos" RELATED [IUPAC:] synonym: "compose zwitterionique" RELATED [IUPAC:] synonym: "zwitterionic compounds" RELATED [IUPAC:] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC:] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC:] synonym: "zwitteriones" RELATED [IUPAC:] is_a: CHEBI:51151 [Term] id: CHEBI:35238 name: amino acid zwitterion def: "The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group." [] synonym: "amino acid zwitterion" EXACT [ChEBI:] is_a: CHEBI:27369 [Term] id: CHEBI:35237 name: cysteine zwitterion def: "An amino acid zwitterion that has formula C3H7NO2S." [] synonym: "2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)H3N-CH(CH2SH)-COO(-)" RELATED [ChEBI:] synonym: "2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "cysteine zwitterion" EXACT [IUPAC:] synonym: "cysteine" RELATED [UniProt:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49992 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32456 relationship: is_conjugate_base_of CHEBI:32458 [Term] id: CHEBI:35235 name: L-cysteine zwitterion def: "A cysteine zwitterion that has formula C3H7NO2S." [] synonym: "(2R)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "L-cysteine zwitterion" EXACT [IUPAC:] synonym: "(2R)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:49993 "Gmelin Registry Number" is_a: CHEBI:35237 relationship: is_enantiomer_of CHEBI:35236 relationship: is_tautomer_of CHEBI:17561 relationship: is_conjugate_base_of CHEBI:32445 relationship: is_conjugate_acid_of CHEBI:32442 [Term] id: CHEBI:35236 name: D-cysteine zwitterion def: "A cysteine zwitterion that has formula C3H7NO2S." [] synonym: "(2S)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "D-cysteine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2352354 "Gmelin Registry Number" is_a: CHEBI:35237 relationship: is_enantiomer_of CHEBI:35235 relationship: is_tautomer_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:32449 relationship: is_conjugate_base_of CHEBI:32451 [Term] id: CHEBI:35243 name: serine zwitterion def: "An amino acid zwitterion that has formula C3H7NO3." [] synonym: "serine zwitterion" EXACT [IUPAC:] synonym: "2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2060272 "Gmelin Registry Number" xref: Beilstein:3935647 "Beilstein Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17822 [Term] id: CHEBI:33384 name: L-serine zwitterion def: "A serine zwitterion that has formula C3H7NO3." [] synonym: "L-serine zwitterion" EXACT [IUPAC:] synonym: "(2S)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine" RELATED [UniProt:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:17115 is_a: CHEBI:35243 relationship: is_enantiomer_of CHEBI:35247 [Term] id: CHEBI:35247 name: D-serine zwitterion def: "A serine zwitterion that has formula C3H7NO3." [] synonym: "D-serine zwitterion" EXACT [IUPAC:] synonym: "(2R)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35243 relationship: is_enantiomer_of CHEBI:33384 relationship: is_tautomer_of CHEBI:16523 [Term] id: CHEBI:35492 name: cystine zwitterion def: "An amino acid zwitterion that has formula C6H12N2O4S2." [] synonym: "3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:51007 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17376 [Term] id: CHEBI:35491 name: L-cystine zwitterion def: "A cystine zwitterion that has formula C6H12N2O4S2." [] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1888247 "Beilstein Registry Number" xref: Gmelin:51008 "Gmelin Registry Number" is_a: CHEBI:35492 relationship: is_tautomer_of CHEBI:16283 [Term] id: CHEBI:48306 name: 2-ammoniobut-2-enoate def: "An amino acid zwitterion that has formula C4H7NO2." [] synonym: "2-ammoniobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:48305 relationship: is_conjugate_acid_of CHEBI:58739 [Term] id: CHEBI:58717 name: S-substituted L-cysteine zwitterion def: "The zwitterionic form of an S-substituted L-cysteine." [] synonym: "an S-substituted L-cysteine" RELATED [UniProt:] synonym: "S-substituted L-cysteine zwitterions" RELATED [ChEBI:] synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:47910 [Term] id: CHEBI:57689 name: 2,2-dialkylglycine zwitterion def: "The zwitterionic form of a 2,2-dialkylglycine." [] synonym: "2,2-dialkylglycine zwitterions" RELATED [ChEBI:] synonym: "C2H3NO2R2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C([*])([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16228 [Term] id: CHEBI:57691 name: N(6)-acyl-L-lysine zwitterion def: "Zwitterionic form of an N(6)-acyl-L-lysine." [] synonym: "N(6)-acyl-L-lysine zwitterions" RELATED [ChEBI:] synonym: "C7H13N2O3R" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16232 [Term] id: CHEBI:58441 name: L-2-aminopentanoic acid zwitterion def: "Zwitterionic form of L-2-aminopentanoic acid." [] synonym: "(2S)-2-ammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18314 [Term] id: CHEBI:58448 name: L-thyroxine zwitterion def: "Zwitterionic form of L-thyroxine." [] synonym: "(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18332 [Term] id: CHEBI:58455 name: L-2-aminohexanoic acid zwitterion def: "Zwitterionic form of L-2-aminohexanoic acid." [] synonym: "L-norleucine zwitterion" RELATED [ChEBI:] synonym: "(2S)-2-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18347 [Term] id: CHEBI:58468 name: 3-aminoalanine zwitterion def: "Zwitterionic form of 3-aminoalanine where the 3-amino group is protonated." [] synonym: "2-amino-3-ammoniopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-1782 "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18383 [Term] id: CHEBI:58498 name: 6-acetamido-3-aminohexanoic acid zwitterion def: "Zwitterionic form of 6-acetamido-3-aminohexanoic acid." [] synonym: "6-acetamido-3-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:2164 [Term] id: CHEBI:58499 name: L-pyrrolysine zwitterion def: "Zwitterionic form of L-pyrrolysine." [] synonym: "(2S)-2-azaniumyl-6-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFOMKMMPBOQKMC-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:21860 [Term] id: CHEBI:58501 name: 7beta-aminocephalosporanic acid zwitterion def: "Zwitterionic form of 7beta-aminocephalosporanic acid." [] synonym: "(7R)-7-aminocephalosporanate" RELATED [UniProt:] synonym: "(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHGZXNAXBPPDL-HZGVNTEJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:2255 [Term] id: CHEBI:58506 name: Ile(5)-angiotensin II dizwitterion def: "Dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated." [] synonym: "C50H71N13O12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZGUSIXMZVURDU-JZXHSEFVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:2719 [Term] id: CHEBI:58523 name: (5S)-5-amino-3-oxohexanoic acid zwitterion def: "Zwitterionic form of (5S)-5-amino-3-oxohexanoic acid." [] synonym: "(5S)-5-ammonio-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:27713 [Term] id: CHEBI:58531 name: Se-methyl-L-selenocysteine zwitterion def: "Zwitterionic form of Se-methyl-L-selenocysteine." [] synonym: "(2R)-2-ammonio-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:27812 [Term] id: CHEBI:58570 name: D-tyrosine zwitterion def: "Zwitterionic form of D-tyrosine, arising from transfer of a proton from the carboxy to the amino group." [] synonym: "(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-TYROSINE "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:28479 [Term] id: CHEBI:58585 name: L-allothreonine zwitterion def: "Zwitterionic form of L-allothreonine." [] synonym: "(2S,3S)-2-ammonio-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:28718 [Term] id: CHEBI:58591 name: 3-disulfanyl-L-alanine zwitterion def: "Zwitterionic form of 3-disulfanyl-L-alanine." [] synonym: "(2R)-2-azaniumyl-3-disulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBKONSCREBSMCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:28839 [Term] id: CHEBI:58629 name: N-formyl-L-kynurenine zwitterion def: "Zwitterionic form of N-formyl-L-kynurenine." [] synonym: "(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:30249 [Term] id: CHEBI:58631 name: N(alpha)-gamma-L-glutamylhistamine zwitterion def: "Zwitterionic form of N(alpha)-gamma-L-glutamylhistamine." [] synonym: "(2S)-2-azaniumyl-5-{[2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGNAGOFSEBNIJN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:30307 [Term] id: CHEBI:57261 name: 3,3',5'-triiodo-L-thyronine zwitterion def: "Zwitterionic form of 3,3',5'-triiodo-L-thyronine." [] synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:11684 [Term] id: CHEBI:57264 name: 4-fluoro-L-threonine zwitterion def: "Zwitterionic form of 4-fluoro-L-threonine." [] synonym: "(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@H](O)CF)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFWIYJIEXNAOL-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:11986 [Term] id: CHEBI:57283 name: N(alpha)-methyl-L-tryptophan zwitterion def: "Zwitterionic form of N(alpha)-methyl-L-tryptophan." [] synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15334 [Term] id: CHEBI:57285 name: agaritine zwitterion def: "Zwitterionic form of agaritine." [] synonym: "(2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N3O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSPQXBFDCGXIZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15336 [Term] id: CHEBI:57300 name: clavaminic acid zwitterion def: "Zwitterionic form of clavaminic acid." [] synonym: "(2S,3Z,5S)-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)N1[C@H](C([O-])=O)\\C(O2)=C\\C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHALSXZONOXGJ-WHJCQOFKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15423 [Term] id: CHEBI:57301 name: dihydroclavaminic acid zwitterion def: "Zwitterionic form of dihydroclavaminic acid." [] synonym: "(2S,3R,5S)-3-(2-azaniumylethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BONQGFBLZGPXMG-PIYBLCFFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15424 [Term] id: CHEBI:57302 name: proclavaminic acid zwitterion def: "Zwitterionic form of proclavaminic acid." [] synonym: "(2S,3R)-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-azaniumyl-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCINKPVAOXDJH-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15425 [Term] id: CHEBI:57304 name: N(2)-(2-carboxyethyl)-L-arginine dizwitterion def: "Zwitterionic form of N(2)-(2-carboxyethyl)-L-arginine." [] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N4O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHWCFZJEIHZWMN-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15427 [Term] id: CHEBI:57305 name: glycine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine." [] synonym: "glycine" RELATED [UniProt:] synonym: "2-azaniumylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1807 "Gmelin Registry Number" xref: MetaCyc:GLY "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15428 [Term] id: CHEBI:58645 name: D-allothreonine zwitterion def: "Zwitterionic form of D-allothreonine." [] synonym: "(2R,3R)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:32826 [Term] id: CHEBI:58648 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine" RELATED [UniProt:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N-]C(C)=[OH+])[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H6,56,57,58,59,60,67,68,69,70,71,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSTCKPPBNXAYQT-XOEKKIKJSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:32982 [Term] id: CHEBI:58649 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion alt_id: CHEBI:59439 def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHWCYHEEOCEOF-YVCZJMBNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:32983 [Term] id: CHEBI:58650 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion alt_id: CHEBI:59438 def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine" RELATED [UniProt:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOILIBSCHTXHY-XXTOJQTLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:32984 [Term] id: CHEBI:59437 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion alt_id: CHEBI:58651 synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAGOYFHDXMPZDS-ADYBDAMASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:32985 [Term] id: CHEBI:58655 name: (S)-3-aminoisobutyric acid zwitterion def: "An amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3." [] synonym: "(2S)-3-azaniumyl-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:33094 [Term] id: CHEBI:58713 name: 7-chloro-L-tryptophan zwitterion def: "Zwitterionic form of 7-chloro-L-tryptophan." [] synonym: "(2S)-2-azaniumyl-3-(7-chloro-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:47356 [Term] id: CHEBI:58772 name: L-methionine (S)-S-oxide zwitterion def: "Zwitterionic form of L-methionine (S)-S-oxide." [] synonym: "(2S)-2-azaniumyl-4-[(S)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-MFXDVPHUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:49031 [Term] id: CHEBI:58773 name: L-methionine (R)-S-oxide zwitterion def: "Zwitterionic form of L-methionine (R)-S-oxide." [] synonym: "(2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-ZXPFJRLXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:49032 [Term] id: CHEBI:57416 name: D-alanine zwitterion def: "Zwitterionic form of D-alanine." [] synonym: "(2R)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15570 [Term] id: CHEBI:405237 name: L-canavanine zwitterion def: "L-Canavanine in zwitterionic form." [] synonym: "(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Canavanine" RELATED [ChEMBL:] synonym: "C5H12N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NOCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:609827 [Term] id: CHEBI:57427 name: L-leucine zwitterion def: "Zwitterionic form of L-leucine." [] synonym: "(2S)-2-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine zwitterion" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:363609 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15603 [Term] id: CHEBI:57428 name: (3R)-beta-leucine zwitterion def: "Zwitterionic form of (3R)-beta-leucine." [] synonym: "(3R)-3-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-leucine zwitterion" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUJNGJDHCTUJY-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15604 [Term] id: CHEBI:57433 name: sarcosine zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3." [] synonym: "2-(methylazaniumyl)acetate" RELATED [ChEBI:] synonym: "(methylammonio)acetate" RELATED [ChEBI:] synonym: "sarcosine" RELATED [UniProt:] synonym: "(methylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:SARCOSINE "MetaCyc" xref: Gmelin:323777 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15611 [Term] id: CHEBI:57440 name: N-ethylglycine zwitterion def: "Zwitterionic form of N-ethylglycine." [] synonym: "(ethylammonio)acetate" RELATED [ChEBI:] synonym: "2-(ethylazaniumyl)acetate" RELATED [ChEBI:] synonym: "(ethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15620 [Term] id: CHEBI:58798 name: N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion def: "Zwitterionic form N-(6-aminohexanoyl)-6-aminohexanoic acid." [] synonym: "6-[(6-azaniumylhexanoyl)amino]hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(6-ammoniohexanoyl)amino]hexanoate" RELATED [ChEBI:] synonym: "6-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:] synonym: "N-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:] synonym: "C12H24N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:49255 [Term] id: CHEBI:58802 name: 5-amino-2-oxopentanoic acid zwitterion def: "Zwitterionic form of 5-amino-2-oxopentanoic acid." [] synonym: "5-ammonio-2-oxopentanoate" RELATED [ChEBI:] synonym: "5-azaniumyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:49268 [Term] id: CHEBI:58832 name: dihomomethionine zwitterion def: "Zwitterionic form of dihomomethionine." [] synonym: "2-ammonio-6-(methylsulfanyl)hexanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWIRBFZWNIGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50710 [Term] id: CHEBI:58833 name: trihomomethionine zwitterion def: "Zwitterionic form of trihomomethionine." [] synonym: "2-azaniumyl-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-7-(methylsulfanyl)heptanoate" RELATED [ChEBI:] synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UKDJCWUSWYBRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50711 [Term] id: CHEBI:58834 name: tetrahomomethionine zwitterion def: "Zwitterionic form of tetrahomomethionine." [] synonym: "2-azaniumyl-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-8-(methylsulfanyl)octanoate" RELATED [ChEBI:] synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBXNZQFZGOQQPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50712 [Term] id: CHEBI:58835 name: pentahomomethionine zwitterion def: "Zwitterionic form of pentahomomethionine." [] synonym: "2-ammonio-9-(methylsulfanyl)nonanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GYYOKOIBHIWNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50713 [Term] id: CHEBI:58836 name: hexahomomethionine zwitterion def: "Zwitterionic form of hexahomomethionine." [] synonym: "2-azaniumyl-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-10-(methylsulfanyl)decanoate" RELATED [ChEBI:] synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=XVGBKWQWYRNGDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50714 [Term] id: CHEBI:58850 name: (3S)-3-hydroxy-L-asparagine zwitterion def: "Zwitterionic form of (3S)-3-hydroxy-L-asparagine." [] synonym: "(2S,3S)-2-azaniumyl-3-carbamoyl-3-hydroxypropanoate" RELATED [ChEBI:] synonym: "(2S,3S)-4-amino-2-azaniumyl-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-4-amino-2-ammonio-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQTLPSCRBFYDNX-LWMBPPNESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:50789 [Term] id: CHEBI:58859 name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion def: "Zwitterionic form of 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid." [] synonym: "(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate" RELATED [ChEBI:] synonym: "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate" RELATED [UniProt:] synonym: "(2S,4R,5S)-2-ammonio-4,5-dihydroxy-6-oxoheptanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFMHGOADXGYWMO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:51282 [Term] id: CHEBI:57475 name: D-4-hydroxyphenylglycine zwitterion def: "Zwitterionic form of D-4-hydroxyphenylglycine." [] synonym: "(2R)-azaniumyl(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-ammonio(4-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15695 [Term] id: CHEBI:57476 name: L-homoserine zwitterion def: "Zwitterionic form of L-homoserine." [] synonym: "(2S)-2-azaniumyl-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-hydroxybutanoate" RELATED [ChEBI:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:HOMO-SER "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15699 [Term] id: CHEBI:57485 name: carnosine zwitterion def: "Zwitterionic form of carnosine." [] synonym: "N(alpha)-(beta-alaniniumyl)-L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate" RELATED [ChEBI:] synonym: "C9H14N4O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:397437 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15727 [Term] id: CHEBI:57501 name: (S)-4-amino-5-oxopentanoic acid zwitterion def: "Zwitterionic form of (S)-4-amino-5-oxopentanoic acid." [] synonym: "(4S)-4-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-ammonio-5-oxopentanoate" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H]([NH3+])CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15757 [Term] id: CHEBI:57504 name: L-dopa zwitterion def: "An amino acid zwitterion that has formula C9H11NO4." [] synonym: "(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:487331 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15765 [Term] id: CHEBI:57520 name: D-octopine dizwitterion def: "A zwitterionic form of D-octopine, where both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated." [] synonym: "(2S)-5-{[amino(iminiumyl)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:] synonym: "C9H18N4O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMXSCCDUAFEIOE-RITPCOANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15805 [Term] id: CHEBI:57532 name: 8-amino-7-oxononanoic acid zwitterion def: "Zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen." [] synonym: "8-azaniumyl-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-ammonio-7-oxononanoate" RELATED [ChEBI:] synonym: "C9H17NO3" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15830 [Term] id: CHEBI:58927 name: L-lupinic acid zwitterion def: "Zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen." [] synonym: "(2S)-2-azaniumyl-3-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:6572 relationship: is_conjugate_acid_of CHEBI:15877 [Term] id: CHEBI:58929 name: N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion def: "Zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen." [] synonym: "(2S)-2-azaniumyl-4-acetamidobutanoate" RELATED [ChEBI:] synonym: "(2S)-4-acetamido-2-ammoniobutanoate" RELATED [ChEBI:] synonym: "(2S)-4-acetamido-2-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLZRFVZUZIJABA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:7351 [Term] id: CHEBI:58902 name: beta-L-aspartylhydroxamic acid zwitterion def: "Zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-3-(hydroxycarbamoyl)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-4-(hydroxyamino)-4-oxobutanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-(hydroxyamino)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=O)NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:52794 [Term] id: CHEBI:58917 name: (R)-piperazine-2-carboxylic acid zwitterion def: "Zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group." [] synonym: "(2R)-piperazin-1-ium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CNCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:55357 relationship: is_conjugate_acid_of CHEBI:55358 [Term] id: CHEBI:58920 name: (S)-piperazine-2-carboxylic acid zwitterion def: "Zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group." [] synonym: "(2S)-piperazin-1-ium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CNCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:55392 relationship: is_conjugate_acid_of CHEBI:55393 [Term] id: CHEBI:58922 name: Ile(5)-angiotensin II (1-7) dizwitterion def: "Dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated." [] synonym: "C41H62N12O11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVHLMTREZMEJCG-GDTLVBQBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:55438 [Term] id: CHEBI:57543 name: 3-(uracil-1-yl)-L-alanine zwitterion def: "Zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate" RELATED [ChEBI:] synonym: "C7H9N3O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15851 [Term] id: CHEBI:57555 name: L-2-amino-4-chloropent-4-enoic acid zwitterion def: "Zwitterionic form of L-2-amino-4-chloropent-4-enoic acid having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-ammonio-4-chloropent-4-enoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-chloropent-4-enoate" RELATED [ChEBI:] synonym: "C5H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15885 [Term] id: CHEBI:57565 name: serine phosphoethanolamine dizwitterion def: "Dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated." [] synonym: "2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-3-{[(2-azaniumylethyl) phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13N2O6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15916 [Term] id: CHEBI:57585 name: discadenine zwitterion def: "Zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N6O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15955 [Term] id: CHEBI:356010 name: 5-aminopentanoic acid zwitterion def: "Zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group." [] synonym: "5-ammoniopentanoate" RELATED [ChEMBL:] synonym: "5-azaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminopentanoate" RELATED [UniProt:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1042689 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15887 [Term] id: CHEBI:57594 name: O-carbamoyl-L-serine zwitterion def: "Zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-azaniumyl-3-(carbamoyloxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-(carbamoyloxy)propanoate" RELATED [ChEBI:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFVWSDZEBSNKM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15970 [Term] id: CHEBI:57610 name: N(alpha),N(alpha)-dimethyl-L-histidine zwitterion def: "Zwitterionic form of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group." [] synonym: "(2S)-2-(dimethylazaniumyl)-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O2" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMOBSLOLPCWZKQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16029 [Term] id: CHEBI:57630 name: gamma-amino-beta-hydroxybutyric acid zwitterion def: "Zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group." [] synonym: "4-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ammonio-3-hydroxybutanoate" RELATED [ChEBI:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16080 relationship: is_conjugate_acid_of CHEBI:11955 [Term] id: CHEBI:59869 name: L-alpha-amino acid zwitterion def: "Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group." [] synonym: "an L-amino acid" RELATED [UniProt:] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15705 [Term] id: CHEBI:59871 name: D-alpha-amino acid zwitterion def: "Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group." [] synonym: "a D-amino acid" RELATED [UniProt:] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16733 [Term] id: CHEBI:59888 name: gamma-aminobutyric acid zwitterion def: "Zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group." [] synonym: "4-ammoniobutanoate" RELATED [ChEBI:] synonym: "4-aminobutanoate" RELATED [UniProt:] synonym: "4-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1041559 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:16865 is_a: CHEBI:35238 [Term] id: CHEBI:59898 name: 3-iodo-L-tyrosine zwitterion def: "Zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "3-iodo-L-tyrosine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-3-(4-hydroxy-3- iodophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10INO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:27847 is_a: CHEBI:35238 [Term] id: CHEBI:59895 name: glutathione amide zwitterion def: "Zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "glutathione amide" RELATED [UniProt:] synonym: "C10H18N4O5S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBCIXVYKFFJYFT-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:59399 is_a: CHEBI:35238 [Term] id: CHEBI:60039 name: L-proline zwitterion alt_id: CHEBI:58054 def: "The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH." [] synonym: "(2S)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-proline" RELATED [UniProt:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:PRO "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17203 [Term] id: CHEBI:60041 name: cis-3-hydroxy-L-proline zwitterion def: "The zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH." [] synonym: "(2S,3R)-3-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-hydroxy-L-proline" RELATED [UniProt:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC[NH2+][C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:55479 [Term] id: CHEBI:60051 name: N-formyl-D-kynurenine zwitterion def: "Zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "N-formyl-D-kynurenine" RELATED [UniProt:] synonym: "(2R)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ammonio-4-(2-formamidophenyl)-4-oxobutanoate" RELATED [ChEBI:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:55476 [Term] id: CHEBI:60111 name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion def: "Zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group." [] synonym: "N(omega)-hydroxy-L-arginine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-5-(N''-hydroxycarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-(N''-hydroxycarbamimidamido)pentanoate" RELATED [ChEBI:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(NCCC[C@H]([NH3+])C([O-])=O)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:47819 [Term] id: CHEBI:60120 name: (R)-nipecotic acid zwitterion def: "The zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid." [] synonym: "(3R)-piperidinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-nipecotic acid zwitterion" RELATED [ChEBI:] synonym: "(R)-piperidinium-3-carboxylate" RELATED [ChEBI:] synonym: "(3R)-hexahydronicotinic acid zwitterion" RELATED [ChEBI:] synonym: "(R)-piperidine-3-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "(3R)-piperidine-3-carboxylate" RELATED [UniProt:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCC[NH2+]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLSEXAGTJCILF-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:221278 [Term] id: CHEBI:60265 name: 1-sn-phosphatidyl-L-serine zwitterion def: "The zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of a 1-sn-phosphatidyl-L-serine." [] synonym: "D-3-phosphatidyl-L-serine zwitterion" RELATED [ChEBI:] synonym: "L-1-phosphatidyl-L-serine zwitterion" RELATED [ChEBI:] synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:60264 relationship: is_conjugate_acid_of CHEBI:60266 [Term] id: CHEBI:57690 name: cis-4-hydroxy-D-proline zwitterion def: "Zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group." [] synonym: "(2R,4R)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[NH2+][C@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16231 [Term] id: CHEBI:57716 name: O-acetyl-L-homoserine zwitterion def: "Zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." [] synonym: "(2S)-4-acetoxy-2-ammoniobutanoate" RELATED [ChEBI:] synonym: "(2S)-4-acetoxy-2-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16288 [Term] id: CHEBI:57721 name: 3-amino-L-alanine zwitterion def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3." [] synonym: "3-amino-L-alanine" RELATED [UniProt:] synonym: "(2S)-2-amino-3-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-ammoniopropanoate" RELATED [ChEBI:] synonym: "C3H8N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16303 [Term] id: CHEBI:57726 name: D-proline zwitterion def: "Zwitterionic form of D-proline having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." [] synonym: "(2R)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-PROLINE "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16313 [Term] id: CHEBI:57731 name: (R)-3-aminoisobutyric acid zwitterion def: "Zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "(2R)-3-ammonio-2-methylpropanoate" RELATED [ChEBI:] synonym: "(2R)-3-azaniumyl-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16320 [Term] id: CHEBI:57743 name: L-citrulline zwitterion def: "Zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-(carbamoylamino)pentanoate" RELATED [ChEBI:] synonym: "C6H13N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:L-CITRULLINE "MetaCyc" xref: Wikipedia:Citrulline "Wikipedia" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16349 [Term] id: CHEBI:57747 name: 3-(pyrazol-1-yl)-L-alanine zwitterion def: "Zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-(1H-pyrazol-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate" RELATED [ChEBI:] synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cn1cccn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIGOPELHGLPKLL-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16357 [Term] id: CHEBI:57757 name: D-threonine zwitterion def: "Zwitterionic form of D-threonine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." [] synonym: "(2R,3S)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16398 [Term] id: CHEBI:57762 name: L-valine zwitterion def: "Zwitterionic form of L-valine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-methylbutanoate" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2826 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16414 [Term] id: CHEBI:57784 name: 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion def: "Conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3." [] synonym: "2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine zwitterion" RELATED [ChEBI:] synonym: "4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(methylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N4O4" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBMOTEQVMANKGX-JAMMHHFISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_conjugate_base_of CHEBI:16475 [Term] id: CHEBI:57791 name: meso-2,6-diaminopimelic acid dizwitterion def: "Dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3." [] synonym: "(2R,6S)-2,6-diazaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,6S)-2,6-diammonioheptanedioate" RELATED [ChEBI:] synonym: "meso-2,6-diaminopimelic acid zwitterion" RELATED [ChEBI:] synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16488 relationship: is_conjugate_acid_of CHEBI:30308 [Term] id: CHEBI:57804 name: L-serine phosphoethanolamine dizwitterion def: "Zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-{[(2-azaniumylethoxy)phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine phosphoethanolamine zwitterion" RELATED [ChEBI:] synonym: "C5H13N2O6P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16542 [Term] id: CHEBI:57805 name: N(2)-acetyl-L-ornithine zwitterion def: "Zwitterionic form of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3." [] synonym: "(2S)-2-acetamido-5-azaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-acetamido-5-ammoniopentanoate" RELATED [ChEBI:] synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16543 [Term] id: CHEBI:57820 name: N(6)-hydroxy-L-lysine zwitterion def: "Zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-6-(hydroxyamino)hexanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-6-(hydroxyamino)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCCNO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZQOIMPLZAYIKU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16570 [Term] id: CHEBI:57825 name: L-lombricine dizwitterion def: "A zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3." [] synonym: "L-lombricine zwitterion" RELATED [ChEBI:] synonym: "(9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N4O6P" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDBGCKBBJVPNC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16585 [Term] id: CHEBI:57826 name: 6-aminohexanoic acid zwitterion def: "Zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3." [] synonym: "6-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-ammoniohexanoate" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1043025 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_conjugate_acid_of CHEBI:32396 relationship: is_tautomer_of CHEBI:16586 [Term] id: CHEBI:57843 name: L-selenocysteine zwitterion def: "Zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ammonio-3-selanylpropanoate" RELATED [ChEBI:] synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16633 [Term] id: CHEBI:57856 name: S-adenosyl-L-homocysteine zwitterion def: "Zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3." [] synonym: "5'-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5'-thioadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-adenosyl-L-homocysteine" RELATED [UniProt:] synonym: "C14H20N6O5S" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16680 [Term] id: CHEBI:57869 name: 6-aminopenicillanic acid zwitterion def: "Zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3." [] synonym: "6-azaniumyl-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEBI:] synonym: "C8H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16705 relationship: is_conjugate_acid_of CHEBI:30938 [Term] id: CHEBI:57879 name: 4-methylene-L-glutamine zwitterion def: "Zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-4-carbamoylpent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-carbamoylpent-4-enoate" RELATED [ChEBI:] synonym: "C6H10N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVQXWMPODOBRM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16747 [Term] id: CHEBI:57889 name: N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion def: "Dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-{[(1S)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(L-1-carboxyethyl)-L-ornithine zwitterion" RELATED [ChEBI:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEGCDQUOHKYOQM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16770 [Term] id: CHEBI:533015 name: 3,3',5-triiodo-L-thyronine zwitterion def: "The amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3." [] synonym: "(S)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid" RELATED [ChEMBL:] synonym: "3,3',5-triiodo-L-thyronine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18258 [Term] id: CHEBI:305790 name: thyroxine zwitterion def: "The amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "thyroxine" RELATED [UniProt:] synonym: "2-Amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propionate" RELATED [ChEMBL:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:166114 "ChEMBL COMPOUND" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:30660 [Term] id: CHEBI:356416 name: 5-ammoniolevulinate def: "The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH." [] synonym: "5-ammonio-4-oxovalerate" RELATED [ChEBI:] synonym: "5-ammonio-4-oxopentanoate" RELATED [ChEMBL:] synonym: "5-azaniumyl-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminolevulinate" RELATED [UniProt:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:14667225 "PubMed citation" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17549 [Term] id: CHEBI:57901 name: L-threo-3-phenylserine zwitterion def: "Zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3." [] synonym: "(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-ammonio-3-hydroxy-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHVGNTVUSQUXPS-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16795 [Term] id: CHEBI:57908 name: N-benzoyl-D-arginine zwitterion def: "Zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3." [] synonym: "(2R)-5-{[amino(iminio)methyl]amino}-2-(benzoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-benzoyl-D-arginine zwitterion" RELATED [ChEBI:] synonym: "N(2)-benzoyl-D-arginine zwitterion" RELATED [ChEBI:] synonym: "C13H18N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSYYQCDERUOEFI-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16820 [Term] id: CHEBI:57924 name: L-dopaquinone zwitterion def: "Zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16852 [Term] id: CHEBI:57926 name: L-threonine zwitterion def: "Zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S,3R)-2-ammonio-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2506280 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16857 [Term] id: CHEBI:57938 name: trans-3-hydroxy-L-proline zwitterion def: "Zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S,3S)-3-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[NH2+][C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16889 [Term] id: CHEBI:57947 name: creatine zwitterion def: "Zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3." [] synonym: "{[amino(iminio)methyl](methyl)amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(CC([O-])=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CREATINE "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16919 [Term] id: CHEBI:57956 name: 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion def: "Zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3." [] synonym: "3-azaniumyl-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ammonio-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16939 [Term] id: CHEBI:57959 name: L-kynurenine zwitterion def: "Zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-4-(2-aminophenyl)-2-ammonio-4-oxobutanoate" RELATED [IUPAC:] synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16946 [Term] id: CHEBI:57966 name: beta-alanine zwitterion def: "Zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "3-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ammoniopropanoate" RELATED [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:454332 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16958 [Term] id: CHEBI:57972 name: L-alanine zwitterion def: "Zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammoniopropanoate" RELATED [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:362662 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16977 [Term] id: CHEBI:57974 name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion def: "Zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-azaniumylpropanoate" RELATED [IUPAC:] synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDMCWZFLLGVIID-SXPRBRBTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16981 [Term] id: CHEBI:57981 name: D-phenylalanine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-phenylalanine; major species at pH 7.3." [] synonym: "(2R)-2-ammonio-3-phenylpropanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-216 "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16998 relationship: is_enantiomer_of CHEBI:58095 [Term] id: CHEBI:57985 name: S-inosyl-L-homocysteine zwitterion def: "Zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "9-{5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-beta-D-ribofuranosyl}-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N5O6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNPWVMVYUSNFAW-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17010 [Term] id: CHEBI:57988 name: allysine zwitterion def: "Zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "2-azaniumyl-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-6-oxohexanoate" RELATED [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17027 [Term] id: CHEBI:58031 name: 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion def: "A dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." [] synonym: "2-(3-amino-3-carboxypropyl)-L-histidine zwitterion" RELATED [ChEBI:] synonym: "2-azaniumyl-4-{5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N4O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJCSNWWKPUXVRD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17144 [Term] id: CHEBI:58045 name: L-isoleucine zwitterion def: "Zwitterionic form of L-isoleucine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S,3S)-2-azaniumyl-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-ammonio-3-methylpentanoate" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17191 [Term] id: CHEBI:58047 name: thiomorpholine-3-carboxylic acid zwitterion def: "Zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "thiomorpholin-4-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17195 relationship: is_conjugate_acid_of CHEBI:15237 [Term] id: CHEBI:58048 name: L-asparagine zwitterion def: "Zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-carbamoylpropanoate" RELATED [ChEBI:] synonym: "(2S)-4-amino-2-ammonio-4-oxobutanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-carbamoylpropanoate" RELATED [ChEBI:] synonym: "(2S)-4-amino-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:ASN "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17196 [Term] id: CHEBI:58058 name: D-lysopine dizwitterion def: "Dizwitterionic form of D-lysopine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." [] synonym: "(2S)-6-azaniumyl-2-{[(1R)-1-carboxylatoethyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysopine zwitterion" RELATED [ChEBI:] synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZYYVZYAZCMNPG-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17213 [Term] id: CHEBI:58065 name: homocysteine zwitterion def: "Zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "2-ammonio-4-sulfanylbutanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17230 [Term] id: CHEBI:58066 name: L-glutamic 5-semialdehyde zwitterion def: "Zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-oxopentanoate" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17232 [Term] id: CHEBI:58080 name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion def: "Zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17261 [Term] id: CHEBI:58095 name: L-phenylalanine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3." [] synonym: "L-phenylalanine" RELATED [UniProt:] synonym: "(2S)-2-azaniumyl-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H11NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:21956539 "PubMed citation" xref: MetaCyc:PHE "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17295 relationship: is_enantiomer_of CHEBI:57981 [Term] id: CHEBI:58111 name: N(5)-acyl-L-ornithine zwitterion def: "Zwitterionic form of an N(5)-acyl-L-ornithine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "C6H11N2O3R" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17339 [Term] id: CHEBI:58112 name: cetraxate zwitterion def: "Zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-" RELATED InChI [ChEBI:] synonym: "InChIKey=FHRSHSOEWXUORL-HDJSIYSDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17340 [Term] id: CHEBI:58122 name: N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion def: "Zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" [] synonym: "(2S)-6-[acetyl(hydroxy)amino]-2-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXKGOSZASIKYPU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17374 [Term] id: CHEBI:58125 name: 3-hydroxy-L-kynurenine zwitterion def: "Zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" [] synonym: "(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKPUUFAIGNJHC-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17380 [Term] id: CHEBI:58128 name: N(5)-ethyl-L-glutamine zwitterion def: "Zwitterionic form of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17394 [Term] id: CHEBI:58132 name: 3-chloro-L-alanine zwitterion def: "Zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" [] synonym: "(2R)-2-ammonio-3-chloropropanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-3-chloropropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17403 [Term] id: CHEBI:58148 name: L-homocitrulline zwitterion def: "Zwitterionic form of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17443 [Term] id: CHEBI:58161 name: L-cystathionine dizwitterion def: "Dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." [] synonym: "L-cystathionine zwitterion" RELATED [ChEBI:] synonym: "(2R)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17482 [Term] id: CHEBI:58163 name: homocystine zwitterion def: "Dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." [] synonym: "homocystine dizwitterion" RELATED [ChEBI:] synonym: "4,4'-disulfanediylbis(2-ammoniobutanoate)" RELATED [IUPAC:] synonym: "4,4'-disulfanediylbis(2-azaniumylbutanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17485 [Term] id: CHEBI:58175 name: N-methyl-L-alanine zwitterion def: "Zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "N-methylalanine zwitterion" RELATED [ChEBI:] synonym: "(2S)-2-(methylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17519 [Term] id: CHEBI:58183 name: 6-amino-2-oxohexanoic acid zwitterion def: "Zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "6-azaniumyl-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-ammonio-2-oxohexanoate" RELATED [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17534 [Term] id: CHEBI:58195 name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion def: "Zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFWYNFDWRYSRA-BLELIYKESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17575 [Term] id: CHEBI:58199 name: L-homocysteine zwitterion def: "Zwitterionic form of L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17588 [Term] id: CHEBI:58200 name: N(5)-methyl-L-glutamine zwitterion def: "The amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-5-(methylamino)-5-oxopentanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-5-(methylamino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17592 [Term] id: CHEBI:58249 name: (S,S,S)-nicotianamine trizwitterion def: "An amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH." [] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate" RELATED [IUPAC:] synonym: "(S,S,S)-nicotianamine zwitterion" RELATED [ChEBI:] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl}-3-carboxylatopropyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17721 [Term] id: CHEBI:58251 name: N,N-dimethylglycine zwitterion def: "An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3." [] synonym: "(dimethylammonio)acetate" RELATED [IUPAC:] synonym: "(dimethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:DIMETHYL-GLYCINE "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17724 [Term] id: CHEBI:58257 name: S-(4-bromophenyl)-L-cysteine zwitterion def: "An amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3." [] synonym: "(2R)-2-ammonio-3-[(4-bromophenyl)sulfanyl]propanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-3-[(4-bromophenyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10BrNO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JULKRQGCYVMHSB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17736 [Term] id: CHEBI:58260 name: N(6)-acetyl-L-lysine zwitterion def: "An amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3." [] synonym: "(2S)-6-acetamido-2-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-6-acetamido-2-ammoniohexanoate" RELATED [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17752 [Term] id: CHEBI:58266 name: 5-hydroxy-L-tryptophan zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-3-(5-hydroxy-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17780 [Term] id: CHEBI:58269 name: 2-amino-2-deoxy-D-gluconic acid zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "2-ammonio-2-deoxy-D-gluconate" RELATED [IUPAC:] synonym: "2-azaniumyl-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17784 relationship: is_conjugate_acid_of CHEBI:33805 [Term] id: CHEBI:58275 name: 2-methylserine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3" [] synonym: "2-azaniumyl-3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-3-hydroxy-2-methylpropanoate" RELATED [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17799 [Term] id: CHEBI:58209 name: 4-(3-methylbut-2-enyl)-L-tryptophan zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSPRSJAOSKAAT-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17619 [Term] id: CHEBI:58315 name: L-tyrosine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:32760 relationship: is_conjugate_base_of CHEBI:32762 [Term] id: CHEBI:58321 name: L-allysine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-6-oxohexanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17917 [Term] id: CHEBI:58340 name: O-acetyl-L-serine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3." [] synonym: "(2S)-3-acetoxy-2-ammoniopropanoate" RELATED [IUPAC:] synonym: "(2S)-3-acetoxy-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17981 [Term] id: CHEBI:60847 name: 2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1C(O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:60841 [Term] id: CHEBI:60845 name: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "(5S,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:] synonym: "(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60847 relationship: is_tautomer_of CHEBI:60840 relationship: is_enantiomer_of CHEBI:60846 [Term] id: CHEBI:60852 name: cis-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion racemate comprising (2R,3S)- and (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." [] synonym: "cis-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "cis-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "rac-(5R,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] relationship: is_tautomer_of CHEBI:60850 relationship: has_part CHEBI:60845 relationship: has_part CHEBI:60846 is_a: CHEBI:60911 [Term] id: CHEBI:60846 name: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "(5R,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-RITPCOANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60847 relationship: is_tautomer_of CHEBI:60842 relationship: is_enantiomer_of CHEBI:60845 [Term] id: CHEBI:60848 name: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "(5R,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60847 relationship: is_tautomer_of CHEBI:60843 relationship: is_enantiomer_of CHEBI:60849 [Term] id: CHEBI:60853 name: trans-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion racemate comprising (2R,3R)- and (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." [] synonym: "trans-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "trans-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:] synonym: "trans-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "rac-(5R,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: MetaCyc:Trans-23-dihydro-3-hydroxyanthranilate "MetaCyc" relationship: is_tautomer_of CHEBI:60851 relationship: has_part CHEBI:60848 relationship: has_part CHEBI:60849 is_a: CHEBI:60911 [Term] id: CHEBI:60849 name: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." [] synonym: "(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate" RELATED [MetaCyc:] synonym: "(2S,3S)-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:] synonym: "(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:] synonym: "(5S,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTXTLKLSHACSS-WDSKDSINSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16719720 "PubMed citation" xref: CiteXplore:15449932 "PubMed citation" xref: CiteXplore:15545603 "PubMed citation" xref: MetaCyc:CPD-9518 "MetaCyc" xref: CiteXplore:19053436 "PubMed citation" is_a: CHEBI:60847 relationship: is_tautomer_of CHEBI:60844 relationship: is_enantiomer_of CHEBI:60848 [Term] id: CHEBI:60860 name: 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion." [] synonym: "6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1C(C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:60854 [Term] id: CHEBI:60859 name: (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-INEUFUBQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60860 relationship: is_tautomer_of CHEBI:60855 relationship: is_enantiomer_of CHEBI:60861 [Term] id: CHEBI:60864 name: cis-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "A 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate racemate comprising (1R,6R)- and (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." [] synonym: "cis-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "rac-(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:60859 relationship: has_part CHEBI:60861 relationship: is_tautomer_of CHEBI:60865 is_a: CHEBI:60911 [Term] id: CHEBI:60861 name: (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "(1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:60860 relationship: is_tautomer_of CHEBI:60856 relationship: is_enantiomer_of CHEBI:60859 [Term] id: CHEBI:60862 name: (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate" RELATED [MetaCyc:] synonym: "(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-XINAWCOVSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:16719720 "PubMed citation" xref: CiteXplore:15449932 "PubMed citation" xref: CiteXplore:15545603 "PubMed citation" xref: MetaCyc:CPD-9521 "MetaCyc" xref: CiteXplore:19053436 "PubMed citation" xref: CiteXplore:11562236 "PubMed citation" is_a: CHEBI:60860 relationship: is_tautomer_of CHEBI:60857 relationship: is_enantiomer_of CHEBI:60863 [Term] id: CHEBI:60867 name: trans-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "A 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate racemate comprising (1R,6S)- and (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." [] synonym: "rac-(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] relationship: has_part CHEBI:60862 relationship: has_part CHEBI:60863 relationship: is_tautomer_of CHEBI:60866 is_a: CHEBI:60911 [Term] id: CHEBI:60863 name: (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." [] synonym: "(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQGCSVBPRRQXIN-UJURSFKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60860 relationship: is_tautomer_of CHEBI:60858 relationship: is_enantiomer_of CHEBI:60862 [Term] id: CHEBI:58360 name: 1-aminocyclopropanecarboxylic acid zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3." [] synonym: "1-ammoniocyclopropanecarboxylate" RELATED [IUPAC:] synonym: "1-azaniumylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C1(CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18053 relationship: is_conjugate_acid_of CHEBI:30526 [Term] id: CHEBI:58361 name: diphthinate def: "An amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3." [] synonym: "(2R)-4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H22N4O4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQVLMCHMFGPMX-VHSXEESVSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18054 is_a: CHEBI:35238 [Term] id: CHEBI:58375 name: trans-4-hydroxy-L-proline zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3." [] synonym: "(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyproline zwitterion" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:18095 [Term] id: CHEBI:60904 name: 4-hydroxy-L-threonine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3." [] synonym: "(2S,3S)-2-azaniumyl-3,4-dihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-ammonio-3,4-dihydroxybutanoate" RELATED [IUPAC:] synonym: "4-hydroxy-L-threonine" RELATED [UniProt:] synonym: "C4H9NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBNUARFQOCGDRK-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:28330 [Term] id: CHEBI:61512 name: N(2)-acetyl-L-lysine zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3." [] synonym: "N(alpha)-acetyl-L-lysine zwitterion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-6-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-acetamido-6-ammoniohexanoate" RELATED [IUPAC:] synonym: "N-acetyl-L-lysine" RELATED [UniProt:] synonym: "N-acetyl-L-lysine zwitterion" RELATED [SUBMITTER:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEYYWZRYIYDQJM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N-ACETYL-L-LYSINE "MetaCyc" relationship: is_tautomer_of CHEBI:35704 is_a: CHEBI:35238 [Term] id: CHEBI:61508 name: gamma-glutamyl-gamma-aminobutyraldehyde zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-5-oxo-5-[(4-oxobutyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-oxo-5-[(4-oxobutyl)amino]pentanoate" RELATED [IUPAC:] synonym: "C9H16N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNLEPLZUABCSQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:61521 [Term] id: CHEBI:57609 name: (2S,6S)-2,6-diaminopimelic acid dizwitterion def: "A zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups." [] synonym: "LL-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:] synonym: "(2S,6S)-2,6-diammonioheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L,L-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:] synonym: "(S,S)-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:] synonym: "(2S,6S)-2,6-diazaniumylheptanedioate" RELATED [ChEBI:] synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16026 [Term] id: CHEBI:61883 name: N-methyl-L-phenylalanine zwitterion def: "Zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-(methylammonio)-3-phenylpropanoate" RELATED [IUPAC:] synonym: "(2S)-2-(methylazaniumyl)-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCIFESDRCALIIM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:43980 [Term] id: CHEBI:61885 name: N-methyl-L-methionine zwitterion def: "Zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-(methylammonio)-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "(2S)-2-(methylazaniumyl)-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](CCSC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAXAFCHJCYILRU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:44003 [Term] id: CHEBI:61893 name: L-6'-bromotryptophan zwitterion def: "An amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-(6-bromo-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-bromo-L-tryptophan zwitterion" RELATED [ChEBI:] synonym: "C11H11BrN2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAORYCZPERQARS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:47276 [Term] id: CHEBI:61914 name: N(omega),N'(omega)-dimethyl-L-arginine zwitterion def: "An amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group." [] synonym: "N(3),N(4)-dimethyl-L-arginine zwitterion" RELATED [ChEBI:] synonym: "symmetric dimethylarginine zwitterion" RELATED [ChEBI:] synonym: "N(3),N(4)-dimethylarginine zwitterion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-(N',N''-dimethylcarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCCC[C@H]([NH3+])C([O-])=O)=N\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:25682 [Term] id: CHEBI:61936 name: gamma-carboxy-L-glutamic acid zwitterion def: "An amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group." [] synonym: "(2S)-2-ammonio-4,4-dicarboxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-aminopropane-1,1,3-tricarboxylic acid zwitterion" RELATED [ChEBI:] synonym: "C6H9NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:41450 relationship: is_conjugate_acid_of CHEBI:61938 [Term] id: CHEBI:62141 name: S-(2E,6E)-farnesyl-L-cysteine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-(2E,6E)-farnesyl-L-cysteine; major species at pH 7.3." [] synonym: "S-(2E,6E)-farnesyl-L-cysteine" RELATED [UniProt:] synonym: "(2R)-2-azaniumyl-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17425716 "PubMed citation" xref: SUBMITTER:CPD-12581 "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:62197 [Term] id: CHEBI:62226 name: L-selenocystathionine zwitterion def: "An amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-4-{[(2R)-2-ammonio-2-carboxylatoethyl]selanyl}butanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocystathionine" RELATED [UniProt:] synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNWYDQPOUQRDLY-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20387001 "PubMed citation" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:27760 [Term] id: CHEBI:62465 name: O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion def: "An amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-3-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyloxy]-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine" RELATED [UniProt:] synonym: "beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser zwitterion" RELATED [ChEBI:] synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyloxy)-2-azaniumylpropanoate" RELATED [IUPAC:] synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDMCWZFLLGVIID-ULCOMTOUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:62464 [Term] id: CHEBI:62497 name: 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(3-methylbut-2-enyl)-L-tryptophan" RELATED [UniProt:] synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLFAGKNOXHVNHG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-12156 "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:59356 [Term] id: CHEBI:62621 name: L-selenomethionine zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-4-(methylselanyl)butanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-4-(methylselanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenomethionine" RELATED [UniProt:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:30021 is_a: CHEBI:35238 [Term] id: CHEBI:62624 name: 5-hydroxy-L-kynurenine zwitterion def: "Tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3." [] synonym: "L-3-hydroxykynurenine" RELATED [MetaCyc:] synonym: "5-hydroxy-L-kynurenine" RELATED [UniProt:] synonym: "3-hydroxy-kynurenine" RELATED [MetaCyc:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTDQYOVYQQZAJL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:3-HYDROXY-L-KYNURENINE "MetaCyc" relationship: is_tautomer_of CHEBI:36408 is_a: CHEBI:35238 [Term] id: CHEBI:62637 name: L-4-hydroxyglutamate semialdehyde zwitterion def: "The amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; principal microspecies at pH 7.3." [] synonym: "4-hydroxyglutamate semialdehyde" RELATED [SUBMITTER:] synonym: "(2S,4R)-2-azaniumyl-4-hydroxy-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-4-hydroxyglutamate semialdehyde" RELATED [UniProt:] synonym: "(2S,4R)-2-ammonio-4-hydroxy-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE "MetaCyc" relationship: is_tautomer_of CHEBI:27809 is_a: CHEBI:35238 [Term] id: CHEBI:63137 name: 4-hydroxyproline zwitterion def: "The amino acid zwitterion formed from 4-hydroxyproline." [] synonym: "4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC1C[NH2+]C(C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:20392 [Term] id: CHEBI:58419 name: 4-hydroxy-L-proline zwitterion def: "The amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3." [] synonym: "(2S)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "OC1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:18240 is_a: CHEBI:63137 [Term] id: CHEBI:63727 name: cis-4-hydroxy-L-proline zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3." [] synonym: "(2S,4S)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-hydroxy-L-proline" RELATED [UniProt:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:28397 [Term] id: CHEBI:64554 name: tryptophan zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3." [] synonym: "2-azaniumyl-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:27897 [Term] id: CHEBI:57912 name: L-tryptophan zwitterion def: "Zwitterionic form of L-tryptophan arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:TRP "MetaCyc" xref: Gmelin:1896155 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:16828 is_a: CHEBI:64554 [Term] id: CHEBI:57719 name: D-tryptophan zwitterion def: "Zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:D-TRYPTOPHAN "MetaCyc" relationship: is_tautomer_of CHEBI:16296 is_a: CHEBI:64554 [Term] id: CHEBI:64558 name: methionine zwitterion def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3." [] synonym: "2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "methionine" RELATED [UniProt:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:16811 [Term] id: CHEBI:57844 name: L-methionine zwitterion def: "Zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-4-(methylsulfanyl)butanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:560248 "Gmelin Registry Number" xref: MetaCyc:MET "MetaCyc" relationship: is_tautomer_of CHEBI:16643 is_a: CHEBI:64558 [Term] id: CHEBI:57932 name: D-methionine zwitterion def: "Zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] synonym: "(2R)-2-ammonio-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:CPD-218 "MetaCyc" relationship: is_tautomer_of CHEBI:16867 is_a: CHEBI:64558 [Term] id: CHEBI:64779 name: 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion def: "An amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3." [] synonym: "2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-carboxythiazoline zwitterion" RELATED [ChEBI:] synonym: "2-amino-2-thiazoline-4-carboxylic acid zwitterion" RELATED [ChEBI:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=[NH+]C(CS1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:22350333 "PubMed citation" xref: CiteXplore:22353743 "PubMed citation" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:64777 [Term] id: CHEBI:64778 name: D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion def: "A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3." [] synonym: "(4S)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=[NH+][C@H](CS1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-UWTATZPHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9758226 "Reaxys Registry Number" xref: CiteXplore:22350333 "PubMed citation" is_a: CHEBI:64779 relationship: is_tautomer_of CHEBI:64774 relationship: is_enantiomer_of CHEBI:64780 [Term] id: CHEBI:64780 name: L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion def: "A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3." [] synonym: "(4R)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=[NH+][C@@H](CS1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHPXSBIFWDAFMB-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:82359 "Reaxys Registry Number" xref: CiteXplore:22350333 "PubMed citation" is_a: CHEBI:64779 relationship: is_tautomer_of CHEBI:64773 relationship: is_enantiomer_of CHEBI:64778 [Term] id: CHEBI:64791 name: tetrahydrotyrosine zwitterion def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3." [] synonym: "H4Tyr" RELATED [SUBMITTER:] synonym: "2-azaniumyl-3-(4-hydroxycyclohex-2-en-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonio-3-(4-hydroxycyclohex-2-en-1-yl)propanoate" RELATED [IUPAC:] synonym: "C9H15NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1CCC(O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=IDAZNKKJQCQDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD8J2-7 "MetaCyc" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:64807 [Term] id: CHEBI:35281 name: onium betaine def: "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "betaines" EXACT IUPAC_NAME [IUPAC:] synonym: "onium betaines" RELATED [ChEBI:] is_a: CHEBI:27369 [Term] id: CHEBI:51978 name: oxonium betaine def: "Neutral molecules having charge-separated forms with an oxonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "oxonium betaines" RELATED [ChEBI:] is_a: CHEBI:35281 [Term] id: CHEBI:51976 name: DY-700 def: "An oxonium betaine that has formula C39H44N2O6S." [] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H44N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWNYFNQFSHZTFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51970 name: DY-680 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKFSAJGTFVVEDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51965 name: DY-675 def: "An oxonium betaine that has formula C42H46N2O6S." [] synonym: "1-(5-carboxypentyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=PNUDNCMOAMXWBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51955 name: DY-650 def: "An oxonium betaine that has formula C40H50N2O6S." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H50N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONFSXJMYWBTTBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51951 name: DY-635 def: "An oxonium betaine that has formula C38H46N2O6S." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWNKYHHWGYBOJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51945 name: DY-630 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMSXTBKPLVKZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51944 name: DY-615 def: "An oxonium betaine that has formula C32H38N2O6S." [] synonym: "2-[3-(7-amino-2-tert-butyl-4H-chromen-4-ylidene)prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-(7-amino-2-tert-butylchromenium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDORPQPNSDCLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51979 name: DY-730 def: "An oxonium betaine that has formula C38H48N2O6S." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H48N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O6S/c1-8-39(9-2)28-19-21-30-27(24-35(37(3,4)5)46-33(30)25-28)16-12-10-13-17-34-38(6,7)31-26-29(47(43,44)45)20-22-32(31)40(34)23-15-11-14-18-36(41)42/h10,12-13,16-17,19-22,24-26H,8-9,11,14-15,18,23H2,1-7H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQUODNBHKNYAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51983 name: DY-750 def: "An oxonium betaine that has formula C42H52N2O6S." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H52N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=GSUNDTMFNNPYFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 relationship: has_role CHEBI:51217 [Term] id: CHEBI:58546 name: cyanidin 3-O-rutinoside betaine def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3." [] synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNPULRDBDVJAO-FXCAAIILSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28064 is_a: CHEBI:51978 [Term] id: CHEBI:58640 name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine def: "Conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36O18" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLMLJXCGLXOIJ-AQAMAIGXSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31966 is_a: CHEBI:51978 [Term] id: CHEBI:57503 name: anthocyanidin 3-O-beta-D-glucoside betaine def: "An oxonium betaine of anthocyanidin 3-O-beta-D-glucoside arising from delective deprotonation of the 7-hydroxy group." [] synonym: "C27H28O15R2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15764 is_a: CHEBI:51978 [Term] id: CHEBI:60001 name: pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine def: "The conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3." [] synonym: "pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside" RELATED [UniProt:] synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" RELATED [ChEBI:] synonym: "C33H40O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMOEUVNNYCFEO-WYHZMSGGSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 relationship: is_conjugate_base_of CHEBI:31969 [Term] id: CHEBI:60048 name: pelargonidin 3-O-rutinoside betaine def: "The conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3." [] synonym: "pelargonidin 3-O-rutinoside" RELATED [UniProt:] synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate" RELATED [ChEBI:] synonym: "C27H30O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFYOHQQBIKDHFT-ASZXTAQUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 relationship: is_conjugate_base_of CHEBI:31968 [Term] id: CHEBI:57830 name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine def: "Conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." [] synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44O18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVQFVIMSXBCOT-FCOOFPANSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16596 is_a: CHEBI:51978 [Term] id: CHEBI:57514 name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion def: "The zwitterion of 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine, having an anionic phosphate group with a protonated amino group." [] synonym: "1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "C7H15NO6PR" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(COC=C[*])COP([O-])(=O)OCC[NH3+]" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15785 [Term] id: CHEBI:57588 name: phosphatidyl-N-methylethanolamine zwitterion def: "The zwitterion of a phosphatidyl-N-methylethanolamine compound formed by proton transfer from the phosphate to the secondary amino group." [] synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15958 [Term] id: CHEBI:57613 name: phosphatidylethanolamine zwitterion def: "The zwitterion of a phosphatidylethanolamine compound formed by proton transfer from the phosphate to the primary amino group." [] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16038 [Term] id: CHEBI:60263 name: 1-sn-phosphatidylethanolamine zwitterion def: "The zwitterion of 1-sn-phosphatidylethanolamine formed by proton transfer from the phosphate to the primary amino group." [] synonym: "L-2,3-diacylglycero-1-phosphoethanolamine zwitterion" RELATED [ChEBI:] synonym: "D-3-phosphatidylethanolamine zwitterion" RELATED [ChEBI:] synonym: "L-1-phosphatidylethanolamine zwitterion" RELATED [ChEBI:] synonym: "D-1,2-diacylglycero-3-phosphoethanolamine zwitterion" RELATED [ChEBI:] synonym: "1-sn-phosphatidylethanolamine" RELATED [UniProt:] synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamine zwitterion" RELATED [ChEBI:] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10432300 "PubMed citation" xref: CiteXplore:19014349 "PubMed citation" relationship: is_tautomer_of CHEBI:60262 is_a: CHEBI:57613 [Term] id: CHEBI:47768 name: 1,2-distearoylphosphatidylethanolamine zwitterion def: "A phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine." [] synonym: "2-ammonioethyl 2,3-bis(stearoyloxy)propyl phosphate" RELATED [IUPAC:] synonym: "2-azaniumylethyl 2,3-bis(stearoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:47764 is_a: CHEBI:57613 [Term] id: CHEBI:39934 name: (R)-1,2-distearoylphosphatidylethanolamine zwitterion def: "An optically active form of 1,2-distearoylphosphatidylethanolamine zwitterion that has (R)-configuration." [] synonym: "2-azaniumylethyl (2R)-2,3-bis(stearoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonioethyl (2R)-2,3-bis(stearoyloxy)propyl phosphate" RELATED [IUPAC:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-LDLOPFEMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:47768 relationship: is_tautomer_of CHEBI:47766 [Term] id: CHEBI:64612 name: 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion def: "An optically active phosphatidylethanolamine zwitterion having R-configuration" [] synonym: "(2R)-1,2-diacylglycero-3-phosphoethanolamine zwitterion" RELATED [ChEBI:] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:57613 relationship: is_tautomer_of CHEBI:64674 [Term] id: CHEBI:57997 name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion def: "Zwitterionic form of a 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol arising from deprotonation of the phosphate OH." [] synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterions" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-ammonio-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28NO17PR2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_tautomer_of CHEBI:17049 is_a: CHEBI:27369 [Term] id: CHEBI:58445 name: anserine zwitterion def: "Zwitterionic form of anserine." [] synonym: "(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:] synonym: "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:18323 [Term] id: CHEBI:58479 name: N-formimidoylglycine zwitterion def: "Zwitterion form of N-formimidoylglycine." [] synonym: "[(iminiomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=LLKCTZRWBHOKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:18415 [Term] id: CHEBI:58489 name: 5-guanidino-2-oxopentanoic acid zwitterion def: "Zwitterionic form of 5-guanidino-2-oxopentanoic acid." [] synonym: "5-guanidino-2-oxopentanoate" RELATED [UniProt:] synonym: "5-{[amino(iminio)methyl]amino}-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:28116 [Term] id: CHEBI:58515 name: ectoine zwitterion def: "A zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3." [] synonym: "(6S)-2-methyl-3,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O2" RELATED FORMULA [ChEBI:] synonym: "CC1=[NH+][C@@H](CCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: MetaCyc:ECTOINE "MetaCyc" is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:27592 [Term] id: CHEBI:57303 name: deoxyamidinoproclavaminic acid zwitterion def: "Zwitterionic form of deoxyamidinoproclavaminic acid." [] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYADDEKIZFRINK-LURJTMIESA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15426 [Term] id: CHEBI:58647 name: amidinoproclavaminic acid zwitterion def: "Zwitterionic form of amidinoproclavaminic acid." [] synonym: "(2S,3R)-5-{[amino(iminiumyl)methyl]amino}-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N4O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNWPLYZGCKKFY-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:32963 [Term] id: CHEBI:58711 name: 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate def: "Zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate." [] synonym: "4-azaniumyl-4-deoxy-1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-KIBZDBDJSA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:47039 is_a: CHEBI:27369 [Term] id: CHEBI:57418 name: (2-aminoethyl)phosphonic acid zwitterion def: "Zwitterionic form of (2-aminoethyl)phosphonic acid." [] synonym: "hydrogen (2-azaniumylethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8NO3P" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15573 [Term] id: CHEBI:57486 name: 4-guanidinobutanoic acid zwitterion def: "Zwitterionic form of 4-guanidinobutanoic acid." [] synonym: "4-{[amino(iminio)methyl]amino}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15728 [Term] id: CHEBI:57522 name: 12-dehydrotetracycline zwitterion def: "Zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group." [] synonym: "(1S,4aS,11S,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22N2O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAVZCXHIINBQU-ILGMQVKHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15808 [Term] id: CHEBI:58932 name: Zwitterionic polysialic acid acetylated at O-9 def: "Zwitterionic form of a 9-O-acetylated polysialic acid compound having anionic carboxy groups and protonated amino groups." [] synonym: "OR(C11H14NO8R3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:8324 [Term] id: CHEBI:58891 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion def: "Zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen." [] synonym: "6-(2-azaniumyl-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS,4R,5S,6S,7R,7aR)-4-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6,7-trihydroxyhexahydro-1,3,2-benzodioxaphosphol-2-olate 2-oxide" RELATED [IUPAC:] synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZULNQPCZALKHMF-LBZOJLJLSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:52426 [Term] id: CHEBI:57593 name: 3-guanidinopropanoic acid zwitterion def: "Zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen." [] synonym: "3-{[amino(iminio)methyl]amino}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15968 [Term] id: CHEBI:60106 name: streptidine 6-phosphate zwitterion def: "Zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3" [] synonym: "streptidine 6-phosphate dianion" RELATED [ChEBI:] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "streptidine 6-phosphate" RELATED [UniProt:] synonym: "C8H19N6O7P" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUUGVWGQJIFFRM-FUHDGFEASA-N" RELATED InChIKey [ChEBI:] relationship: is_tautomer_of CHEBI:17913 is_a: CHEBI:27369 [Term] id: CHEBI:60260 name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "C8H14NO7PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17476 [Term] id: CHEBI:60267 name: N(omega)-(ADP-D-ribosyl)-L-arginine zwitterion def: "Zwitterion formed from N(omega)-(ADP-D-ribosyl)-L-arginine by transfer of two protons from the diphosphate residue to nitrogens of the arginine group. It is the predominant species at physiological pH." [] synonym: "N(omega)-(ADP-D-ribosyl)-L-arginine" RELATED [UniProt:] synonym: "C21H35N9O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVSYNGKNZFSSA-PTDVUUCPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15827 [Term] id: CHEBI:57679 name: hypotaurocyamine zwitterion def: "Zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3." [] synonym: "2-{[amino(iminiumyl)methyl]amino}ethane-1-sulfinate" RELATED [ChEBI:] synonym: "2-{[amino(iminio)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=KYRKWKDNGQIWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16209 [Term] id: CHEBI:57742 name: guanidinoacetic acid zwitterion def: "Zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3." [] synonym: "2-{[amino(iminiumyl)methyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16344 [Term] id: CHEBI:60466 name: peptide zwitterion def: "Zwitterionic form of any peptide where the amino terminus is positively charged and the carboxy terminus is negatively charged." [] synonym: "peptide zwitterions" RELATED [ChEBI:] synonym: "peptide" RELATED [UniProt:] synonym: "C2H4NO2R(C2H2NOR)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16670 [Term] id: CHEBI:57780 name: glycylpeptide zwitterion def: "Zwitterionic form of a glycylpeptide where the amino terminus is positively charged and the carboxy terminus is negatively charged." [] synonym: "glycylpeptide zwitterions" RELATED [ChEBI:] relationship: is_tautomer_of CHEBI:16462 is_a: CHEBI:60466 [Term] id: CHEBI:60390 name: D-alanyl-D-serine zwitterion def: "Zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus." [] synonym: "N-[(2R)-2-azaniumylpropanoyl]-D-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanyl-D-serine" RELATED [UniProt:] synonym: "C6H12N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPWKGIFRRBGCJO-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1921071 "Gmelin Registry Number" xref: SUBMITTER:9294159 "PubMed citation" is_a: CHEBI:60466 relationship: is_tautomer_of CHEBI:60467 [Term] id: CHEBI:57822 name: D-alanyl-D-alanine zwitterion def: "Zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus." [] synonym: "D-alanyl-D-alanine" RELATED [UniProt:] synonym: "(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60466 relationship: is_tautomer_of CHEBI:16576 [Term] id: CHEBI:356445 name: glycylglycine zwitterion def: "The zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group." [] synonym: "glycylglycine" RELATED [UniProt:] synonym: "[(azaniumylacetyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(ammonioacetyl)amino]acetate" RELATED [ChEMBL:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:14667225 "PubMed citation" is_a: CHEBI:60466 relationship: is_tautomer_of CHEBI:17201 [Term] id: CHEBI:61694 name: L-cysteinylglycine zwitterion def: "The zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3." [] synonym: "Cys-Gly" RELATED [ChEBI:] synonym: "Cys-Gly zwitterion" RELATED [SUBMITTER:] synonym: "L-cysteinylglycine" RELATED [UniProt:] synonym: "C5H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CYS-GLY "MetaCyc" is_a: CHEBI:60466 relationship: is_tautomer_of CHEBI:4047 [Term] id: CHEBI:61696 name: L-prolinylglycine zwitterion def: "The zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3." [] synonym: "L-prolinylglycine" RELATED [UniProt:] synonym: "L-prolinylglycine" RELATED [ChEBI:] synonym: "Pro-Gly" RELATED [ChEBI:] synonym: "prolylglycine" RELATED [ChEBI:] synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNKSNIBMTUYWSH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60466 relationship: is_tautomer_of CHEBI:61695 [Term] id: CHEBI:60463 name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate zwitterion def: "Zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." [] synonym: "4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate" RELATED [ChEBI:] synonym: "4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate" RELATED [UniProt:] synonym: "4-azaniumyl-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-MEKAZKDWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:60472 [Term] id: CHEBI:57853 name: hypotaurine zwitterion def: "Zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3." [] synonym: "2-ammonioethanesulfinate" RELATED [ChEBI:] synonym: "2-mmonioethane-1-sulfinate" RELATED [ChEBI:] synonym: "2-azaniumylethanesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-azaniumylethane-1-sulfinate" RELATED [ChEBI:] synonym: "C2H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16668 [Term] id: CHEBI:60520 name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion alt_id: CHEBI:64843 def: "The zwitterion of 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine, having an anionic phosphate group with a protonated amino group." [] synonym: "1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "C8H16NO7PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:36712 [Term] id: CHEBI:60524 name: 3-O-L-alanyl-1-O-phosphatidylglycerol zwitterion def: "The zwitterion formed by transfer of a proton from the OH of the phospho group to the alanyl amino nitrogen." [] synonym: "3-O-L-alanyl-1-O-phosphatidylglycerol" RELATED [UniProt:] synonym: "C11H18NO11PR2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17511 [Term] id: CHEBI:507393 name: taurine zwitterion def: "The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH." [] synonym: "2-ammonioethanesulfonate" RELATED [IUPAC:] synonym: "taurine" RELATED [UniProt:] synonym: "2-azaniumylethane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:17765547 "PubMed citation" is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:15891 [Term] id: CHEBI:57952 name: sn-glycero-3-phosphoethanolamine zwitterion def: "Zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3." [] synonym: "2-azaniumylethyl (2S)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ammonioethyl (2S)-2,3-dihydroxypropyl phosphate" RELATED [IUPAC:] synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNWSCPGTDBMEW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:16929 [Term] id: CHEBI:58032 name: anhydrotetracycline zwitterion def: "Zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3." [] synonym: "(4S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22N2O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXCVEERYMJZMMM-DOCRCCHOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17146 [Term] id: CHEBI:58042 name: guanidinoethyl methyl phosphate zwitterion def: "Zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3." [] synonym: "2-{[amino(iminio)methyl]amino}ethyl methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12N3O4P" RELATED FORMULA [ChEBI:] synonym: "COP([O-])(=O)OCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:] synonym: "InChIKey=PTALSLHNZQRENZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17175 [Term] id: CHEBI:58064 name: taurocyamine zwitterion def: "Zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3." [] synonym: "2-{[amino(iminio)methyl]amino}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3O3S" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17228 [Term] id: CHEBI:58082 name: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion def: "Zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H29N6O11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUBKAAVMXLSLAZ-UVTYLADFSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17265 [Term] id: CHEBI:58170 name: psychosine sulfate zwitterion def: "Zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3." [] synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 6-O-sulfonato-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIEYIJKBVSNMMH-PIIMIWFASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:17507 [Term] id: CHEBI:61166 name: D-alanyl-(R)-lactic acid zwitterion def: "A zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3." [] synonym: "D-alanyl-D-lactic acid zwitterion" RELATED [ChEBI:] synonym: "D-alanyl-(R)-lactate zwitterion" RELATED [ChEBI:] synonym: "D-alanyl-D-lactate zwitterion" RELATED [ChEBI:] synonym: "(2R)-2-(D-alanyloxy)propionic acid zwitterion" RELATED [ChEBI:] synonym: "(R)-2-((R)-2-aminopropanoyloxy)propionic acid zwitterion" RELATED [ChEBI:] synonym: "(R)-2-((R)-2-aminopropanoyloxy)propanoic acid zwitterion" RELATED [ChEBI:] synonym: "(2R)-2-(D-alanyloxy)propanoic acid zwitterion" RELATED [ChEBI:] synonym: "(R)-alanyl-(R)-lactic acid zwitterion" RELATED [ChEBI:] synonym: "alanyllactate zwitterion" RELATED [ChEBI:] synonym: "(2R)-2-{[(2R)-2-ammoniopropanoyl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLYOONKPELZQGZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:61163 [Term] id: CHEBI:61185 name: L-pipecolic acid zwitterion def: "The zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3." [] synonym: "(2S)-piperidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-carboxypiperidinium betaine" RELATED [ChEBI:] synonym: "L-pipecolate" RELATED [UniProt:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCC[NH2+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-PIPECOLATE "MetaCyc" relationship: is_tautomer_of CHEBI:30913 is_a: CHEBI:27369 [Term] id: CHEBI:64263 name: 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion def: "A zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3." [] synonym: "5-carbamimidamido-3-methyl-2-oxopentanoic acid zwitterion" RELATED [SUBMITTER:] synonym: "5-guanidino-3-methyl-2-oxopentanoate" RELATED [UniProt:] synonym: "5-{[amino(iminio)methyl]amino}-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(CCNC(N)=[NH2+])C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLXRGRMMMNFZHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20190091 "PubMed citation" xref: SUBMITTER:CPD-12430 "MetaCyc" is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:64288 [Term] id: CHEBI:64326 name: lysidine zwitterion def: "A zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met." [] synonym: "2-{[(5S)-5-amino-5-carboxylatopentyl]amino}-6-imino-3-(beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "N*" RELATED [SUBMITTER:] synonym: "lysidine" RELATED [UniProt:] synonym: "k(2)C" RELATED [SUBMITTER:] synonym: "C15H25N5O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDWUIKMWKDMPDE-IINAIABHSA-N" RELATED InChIKey [ChEBI:] xref: SUBMITTER:14527414 "PubMed citation" is_a: CHEBI:27369 [Term] id: CHEBI:64381 name: 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion def: "A zwitterion obtained by transfer of a proton from the amino to thephosphate group of a 1-acyl-sn-glycero-3-phosphoethanolamine." [] synonym: "1-acyl-lysophosphatidylethanolamine zwitterion" RELATED [SUBMITTER:] synonym: "1-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:] synonym: "C6H13NO7PR" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:29017 [Term] id: CHEBI:64427 name: phosphatidyl-N,N-dimethylethanolamine zwitterion def: "A zwitterion obtained by transfer of a proton from the phospho to the amino group of phosphatidyl-N,N-dimethylethanolamine; major species at pH 7.3." [] synonym: "PDME" RELATED [SUBMITTER:] synonym: "phosphatidyl-N-dimethylethanolamine" RELATED [ChEBI:] synonym: "phosphatidyl-N,N-dimethylethanolamine" RELATED [UniProt:] synonym: "C9H16NO8P" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:52332 [Term] id: CHEBI:64572 name: 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion def: "The zwitterion of a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine, formed by transfer of a proton from the phospho hydroxy to the amine nitrogen." [] synonym: "1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine" RELATED [UniProt:] synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:64595 [Term] id: CHEBI:64573 name: 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion def: "The zwitterion of a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine, formed by transfer of a proton from the phospho hydroxy to the amine nitrogen." [] synonym: "1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine" RELATED [UniProt:] synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 relationship: is_tautomer_of CHEBI:64596 [Term] id: CHEBI:51150 name: ylide def: "A compound in which an anionic site Y(-) (originally on carbon, but now including other atoms) is attached directly to a heteroatom X(+) (usually nitrogen, phosphorus or sulfur) carrying a formal positive charge." [] synonym: "iluro" RELATED [IUPAC:] synonym: "ylides" RELATED [ChEBI:] synonym: "ylure" RELATED [IUPAC:] synonym: "Ylid" RELATED [ChEBI:] synonym: "iluros" RELATED [IUPAC:] synonym: "ylures" RELATED [IUPAC:] is_a: CHEBI:51151 [Term] id: CHEBI:51152 name: nitrogen ylide def: "A compound where a formally positive nitrogen atom is bound to a formally negative carbon atom." [] synonym: "nitrogen ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de nitrogeno" RELATED [IUPAC:] synonym: "ylure d'azote" RELATED [IUPAC:] synonym: "ylures d'azote" RELATED [IUPAC:] synonym: "iluros de nitrogeno" RELATED [IUPAC:] synonym: "nitrogen ylides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51150 [Term] id: CHEBI:51158 name: ammonium ylide def: "A 1,2-dipolar compound of general structure R3N(+)-C(-)R2." [] synonym: "iluros de amina" RELATED [IUPAC:] synonym: "ylure d'ammonium" RELATED [IUPAC:] synonym: "ylure d'amine" RELATED [IUPAC:] synonym: "iluros de amonio" RELATED [IUPAC:] synonym: "ammonium ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de amonio" RELATED [IUPAC:] synonym: "iluro de amina" RELATED [IUPAC:] synonym: "CNR5" RELATED FORMULA [ChEBI:] synonym: "[*][N+]([*])([*])[C-]([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51152 [Term] id: CHEBI:51159 name: azomethine ylide def: "A 1,3-dipolar compound having the structure R2C(-)-N(+)(R)=CR2 <-> R2C=N(+)(R)-C(-)R2." [] synonym: "ylure d'azomethine" RELATED [IUPAC:] synonym: "azomethine ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluros de azometina" RELATED [IUPAC:] synonym: "iluro de azometina" RELATED [IUPAC:] synonym: "C2NR5" RELATED FORMULA [ChEBI:] synonym: "[*][C-]([*])[N+](\\[*])=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:51152 [Term] id: CHEBI:51153 name: phosphorus ylide def: "A compound where a formally positive phosphorus atom is bound to a formally negative carbon atom." [] synonym: "ylure de phosphore" RELATED [IUPAC:] synonym: "phosphorus ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "iluros de fosforo" RELATED [IUPAC:] synonym: "iluro de fosforo" RELATED [IUPAC:] is_a: CHEBI:51150 [Term] id: CHEBI:51154 name: phosphonium ylide def: "Compounds having the structure R3P(+)-C(-)R2 <-> R3P=CR2, where the phosphorus atom is bonded to four separate atoms." [] synonym: "iluro de fosfonio" RELATED [IUPAC:] synonym: "iluros de fosfonio" RELATED [IUPAC:] synonym: "phosphonium ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure de phosphonium" RELATED [IUPAC:] is_a: CHEBI:51153 [Term] id: CHEBI:51155 name: oxygen ylide def: "A compound where a formally positive oxygen atom is bound to a formally negative atom." [] synonym: "iluros de oxigeno" RELATED [IUPAC:] synonym: "oxygen ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de oxigeno" RELATED [IUPAC:] synonym: "ylure d'oxygene" RELATED [IUPAC:] synonym: "oxygen ylides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51150 [Term] id: CHEBI:51162 name: oxonium ylide is_a: CHEBI:51155 [Term] id: CHEBI:51160 name: carbonyl ylide def: "A 1,3-dipolar compound having the structure: R2C=O(+)-C(-)R2 <-> R2C(+)-O-C(-)R2." [] synonym: "carbonyl ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de carbonilo" RELATED [IUPAC:] synonym: "iluros de carbonilo" RELATED [IUPAC:] synonym: "ylure de carbonyle" RELATED [IUPAC:] is_a: CHEBI:51162 [Term] id: CHEBI:51163 name: carbonyl imide def: "A 1,3-dipolar compound having the structure: R2C=O(+)-N(-)-R <-> R2C(+)-O-N(-)-R." [] synonym: "carbonyl imides" EXACT IUPAC_NAME [IUPAC:] synonym: "imidas de carbonilo" RELATED [IUPAC:] synonym: "imides de carbonyle" RELATED [IUPAC:] is_a: CHEBI:51162 [Term] id: CHEBI:51165 name: carbonyl oxide def: "A 1,3-dipolar compound having the structure: R2C(-)-O(+)=O <-> R2C=O(+)-O(-)." [] synonym: "compose peroxo" RELATED [IUPAC:] synonym: "carbonyl oxides" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidos de carbonilo" RELATED [IUPAC:] synonym: "oxydes de carbonyle" RELATED [IUPAC:] synonym: "peroxo compounds" RELATED [IUPAC:] synonym: "compuestos peroxo" RELATED [IUPAC:] synonym: "oxyde de carbonyle" RELATED [IUPAC:] is_a: CHEBI:51162 [Term] id: CHEBI:51156 name: sulfur ylide def: "A compound where a formally positive sulfur atom is bound to a formally negative carbon atom." [] synonym: "sulfur ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "iluros de azufre" RELATED [IUPAC:] synonym: "iluro de azufre" RELATED [IUPAC:] synonym: "ylure de soufre" RELATED [IUPAC:] is_a: CHEBI:51150 [Term] id: CHEBI:33595 name: cyclic compound synonym: "cyclic compounds" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:5686 name: heterocyclic compound def: "A cyclic compound having as ring members atoms of at least two different elements." [] synonym: "Heterocyclic compound" EXACT [KEGG COMPOUND:] synonym: "heterocyclic compounds" RELATED [ChEBI:] synonym: "heterocycle" RELATED [ChEBI:] synonym: "compuesto heterociclico" RELATED [IUPAC:] synonym: "compuestos heterociclicos" RELATED [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:33596 name: inorganic heterocyclic compound synonym: "inorganic heterocyclic compounds" RELATED [ChEBI:] synonym: "inorganic heterocycle" RELATED [ChEBI:] is_a: CHEBI:5686 [Term] id: CHEBI:33119 name: borazine def: "An inorganic heterocyclic compound that has formula B3H6N3." [] synonym: "1,3,5,2,4,6-triazatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "borazine" EXACT [IUPAC:] synonym: "s-triazaborane" RELATED [NIST Chemistry WebBook:] synonym: "cyclotriborazane" RELATED [IUPAC:] synonym: "borazole" RELATED [NIST Chemistry WebBook:] synonym: "hexahydro-s-triazaborine" RELATED [NIST Chemistry WebBook:] synonym: "B3H6N3" RELATED FORMULA [ChEBI:] synonym: "B1NBNBN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:6569-51-3 "CAS Registry Number" xref: Gmelin:1792 "Gmelin Registry Number" xref: Beilstein:2715473 "Beilstein Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33120 name: boroxin def: "An inorganic heterocyclic compound that has formula B3H3O3." [] synonym: "cyclotriboroxane" RELATED [IUPAC:] synonym: "1,3,5,2,4,6-trioxatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "boroxine" RELATED [NIST Chemistry WebBook:] synonym: "boroxin" EXACT [IUPAC:] synonym: "B3H3O3" RELATED FORMULA [ChEBI:] synonym: "B1OBOBO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B3H3O3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRTALTYTFFNPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:289-56-5 "CAS Registry Number" xref: Gmelin:2241 "Gmelin Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33121 name: borthiin def: "An inorganic heterocyclic compound that has formula B3H3S3." [] synonym: "borthiin" EXACT [IUPAC:] synonym: "cyclotriborathiane" RELATED [IUPAC:] synonym: "1,3,5,2,4,6-trithiatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "B3H3S3" RELATED FORMULA [ChEBI:] synonym: "B1SBSBS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B3H3S3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAWNDAZMRNFQPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:558937 "Gmelin Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33122 name: cyclodiborathiane def: "An inorganic heterocyclic compound that has formula B2H2S2." [] synonym: "cyclodiborathiane" EXACT [IUPAC:] synonym: "1,3,2,4-dithiadiboretane" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H2S2" RELATED FORMULA [ChEBI:] synonym: "B1SBS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H2S2/c1-3-2-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEBWMFKKSSSTGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:464003 "Gmelin Registry Number" is_a: CHEBI:33596 [Term] id: CHEBI:33111 name: apholate def: "An inorganic heterocyclic compound that has formula C12H24N9P3." [] synonym: "1-aziridinylphosphonitrile trimer" RELATED [ChemIDplus:] synonym: "2,2,4,4,6,6-hexakis(aziridin-1-yl)-1,3,5,2lambda(5),4lambda(5),6lambda(5)-triazatriphosphinine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,4,4,6,6-hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine" RELATED [ChemIDplus:] synonym: "hexakis-(1-aziridinyl)phosphonitrile" RELATED [ChemIDplus:] synonym: "Apholate" EXACT [ChemIDplus:] synonym: "C12H24N9P3" RELATED FORMULA [ChEBI:] synonym: "C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXZAWHSJYIECNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:136430 "ChEMBL COMPOUND" xref: ChemIDplus:1334691 "Beilstein Registry Number" xref: ChemIDplus:52-46-0 "CAS Registry Number" xref: Gmelin:610350 "Gmelin Registry Number" is_a: CHEBI:33596 [Term] id: CHEBI:33670 name: heteromonocyclic compound synonym: "heteromonocyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "heteromonocyclic compound" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5686 is_a: CHEBI:33661 [Term] id: CHEBI:33671 name: heteropolycyclic compound synonym: "polyheterocyclic compounds" RELATED [ChEBI:] synonym: "heteropolycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5686 is_a: CHEBI:33635 [Term] id: CHEBI:36688 name: heterotricyclic compound synonym: "heterotricyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "heterotricyclic compounds" RELATED [ChEBI:] synonym: "heterotricyclic compound" EXACT [ChEBI:] is_a: CHEBI:33671 [Term] id: CHEBI:33672 name: heterobicyclic compound def: "A bicyclic compound in which at least one of the rings contains at least one skeletal heteroatom." [] synonym: "heterobicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33636 is_a: CHEBI:5686 [Term] id: CHEBI:33597 name: homocyclic compound def: "A cyclic compound having as ring members atoms of the same element only." [] synonym: "homocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyclic compounds" RELATED [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:35295 name: homopolycyclic compound synonym: "homopolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33635 is_a: CHEBI:33597 [Term] id: CHEBI:36913 name: homomonocyclic compound synonym: "homomonocyclic compounds" RELATED [ChEBI:] synonym: "homomonocyclic compound" EXACT [ChEBI:] is_a: CHEBI:33597 [Term] id: CHEBI:33635 name: polycyclic compound synonym: "polycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:35293 name: fused compound synonym: "fused-ring polycyclic compound" RELATED [ChEBI:] synonym: "polycyclic fused-ring compounds" RELATED [ChEBI:] synonym: "fused-ring polycyclic compounds" RELATED [ChEBI:] synonym: "fused polycyclic compounds" RELATED [ChEBI:] synonym: "fused compounds" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:33637 name: ortho-fused compound def: "A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms." [] synonym: "ortho-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "ortho-fused compounds" RELATED [ChEBI:] is_a: CHEBI:35293 [Term] id: CHEBI:35427 name: ortho-fused polycyclic hydrocarbon synonym: "ortho-fused polycyclic hydrocarbon" EXACT [ChEBI:] synonym: "ortho-fused polycyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33637 [Term] id: CHEBI:33639 name: ortho- and peri-fused compound def: "A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms." [] synonym: "ortho- and peri-fused compounds" RELATED [ChEBI:] synonym: "ortho- and peri-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35293 [Term] id: CHEBI:33599 name: spiro compound def: "A compound having one atom as the only common member of two rings." [] synonym: "spiro compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro compound" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro-fused compounds" RELATED [IUPAC:] synonym: "spirofused compounds" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:37948 name: oxaspiro compound is_a: CHEBI:33599 [Term] id: CHEBI:59677 name: 5-carboxy-2',7'-dichlorofluorescein def: "An oxaspiro compound that has formula C21H10Cl2O7." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=JGZVUTYDEVUNMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37948 [Term] id: CHEBI:59678 name: 6-carboxy-2',7'-dichlorofluorescein def: "An oxaspiro compound that has formula C21H10Cl2O7." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)" RELATED InChI [ChEBI:] synonym: "InChIKey=HLRKQIBTEHWNND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37948 [Term] id: CHEBI:35990 name: bridged compound def: "A polycyclic compound in which two rings have two or more atoms in common." [] synonym: "bridged compounds" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:33640 name: polycyclic cage def: "A polycyclic compound having the shape of a cage." [] synonym: "polycyclic cages" RELATED [ChEBI:] synonym: "cage compound" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35990 [Term] id: CHEBI:6824 name: hexamethylenetetramine def: "A polycyclic cage that has formula C6H12N4." [] synonym: "hexamethylenetetramine" EXACT [NIST Chemistry WebBook:] synonym: "metenamina" RELATED INN [ChemIDplus:] synonym: "hexamine" RELATED [ChemIDplus:] synonym: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "hexamethylene tetramine" RELATED [ChemIDplus:] synonym: "hexaminum" RELATED [ChemIDplus:] synonym: "HMT" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylenamine" RELATED [ChemIDplus:] synonym: "Uritone" RELATED BRAND_NAME [ChemIDplus:] synonym: "methenamine" RELATED INN [ChemIDplus:] synonym: "Hexamethylentetramin" RELATED [NIST Chemistry WebBook:] synonym: "methenaminum" RELATED INN [ChemIDplus:] synonym: "Urotropin" RELATED BRAND_NAME [ChemIDplus:] synonym: "HMTA" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylentetraminum" RELATED [ChemIDplus:] synonym: "methenamine" RELATED INN [ChEBI:] synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4" RELATED FORMULA [KEGG DRUG:] synonym: "C1N2CN3CN1CN(C2)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKYKSIONXSXAKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Wikipedia:Methenamine "Wikipedia" xref: Beilstein:2018 "Beilstein Registry Number" xref: Gmelin:26964 "Gmelin Registry Number" xref: KEGG DRUG:D00393 "KEGG DRUG" xref: ChEMBL:775221 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:100-97-0 "CAS Registry Number" xref: ChemIDplus:100-97-0 "CAS Registry Number" xref: Patent:US2762799 "Patent" xref: Patent:US2762800 "Patent" is_a: CHEBI:33640 relationship: has_role CHEBI:36047 [Term] id: CHEBI:51117 name: nanocage def: "A hollow nanoparticle." [] synonym: "nanocages" RELATED [ChEBI:] is_a: CHEBI:50803 is_a: CHEBI:33640 [Term] id: CHEBI:59937 name: oligofluorene def: "A compound containing a small number of fluorene units." [] synonym: "oligofluorenes" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:59939 name: trifluorene def: "An oligofluorene containing three fluorene units." [] synonym: "trifluorenes" RELATED [ChEBI:] is_a: CHEBI:59937 [Term] id: CHEBI:59940 name: 9',9'-bis\{4-[bis(2-hydroxyethyl)amino]phenyl\}-9,9,9'',9''-tetrahexyl-9H,9'H,9''H-2,2':7',2''-terfluorene def: "An amphipholic trifluorene having hexyl and N,N-bis(2-hydroxyethyl)aminophenyl side-chains." [] synonym: "2,2',2'',2'''-[(9,9,9'',9''-tetrahexyl-9H,9'H,9''H-[2,2':7',2''-terfluorene]-9',9'-diyl)bis(benzene-4,1-diylnitrilo)]tetraethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C83H100N2O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C83H100N2O4/c1-5-9-13-21-45-81(46-22-14-10-6-2)75-27-19-17-25-69(75)71-41-29-61(57-77(71)81)63-31-43-73-74-44-32-64(62-30-42-72-70-26-18-20-28-76(70)82(78(72)58-62,47-23-15-11-7-3)48-24-16-12-8-4)60-80(74)83(79(73)59-63,65-33-37-67(38-34-65)84(49-53-86)50-54-87)66-35-39-68(40-36-66)85(51-55-88)52-56-89/h17-20,25-44,57-60,86-89H,5-16,21-24,45-56H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTDYAXACNRTVEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11856921 "Beilstein Registry Number" xref: CiteXplore:19048136 "PubMed citation" is_a: CHEBI:59939 relationship: has_role CHEBI:59941 [Term] id: CHEBI:33655 name: aromatic compound def: "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character." [] synonym: "aromatics" RELATED [ChEBI:] synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatische Verbindungen" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:33660 name: inorganic aromatic compound synonym: "inorganic aromatic compound" EXACT [ChEBI:] synonym: "inorganic aromatic compounds" RELATED [ChEBI:] is_a: CHEBI:33655 [Term] id: CHEBI:38346 name: trioxidotritantalate(1-) def: "A metal-oxygen cluster that has formula O3Ta3." [] synonym: "[Ta3O3](-)" RELATED [ChEBI:] synonym: "Ta3O3(-)" RELATED [IUPAC:] synonym: "tri-mu-oxido-triangulo-tritantalate(3Ta--Ta)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Ta3" RELATED FORMULA [ChEBI:] synonym: "O1[Ta]23O[Ta-]22O[Ta]132" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3O.3Ta/q;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMLDFQIYMVYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33660 is_a: CHEBI:37896 [Term] id: CHEBI:51197 name: calixaromatic def: "A macrocycle composed of aromatic groups." [] synonym: "calixaromatics" RELATED [ChEBI:] is_a: CHEBI:33655 is_a: CHEBI:51026 [Term] id: CHEBI:51387 name: calix(hetero)arene def: "A calixaromatic compound composed of heteroarylene groups." [] synonym: "calix(hetero)arenes" RELATED [ChEBI:] synonym: "calixheteroarenes" RELATED [ChEBI:] synonym: "calixheteroarene" RELATED [ChEBI:] is_a: CHEBI:51197 [Term] id: CHEBI:51389 name: calixpyrroles def: "Compounds containing a calixpyrrole skeleton." [] is_a: CHEBI:51387 [Term] id: CHEBI:51392 name: substituted calixpyrrole synonym: "substituted calixpyrroles" RELATED [ChEBI:] is_a: CHEBI:51389 [Term] id: CHEBI:51405 name: calixfurans def: "Compounds containing a calixfuran skeleton." [] is_a: CHEBI:51387 [Term] id: CHEBI:51408 name: substituted calixfuran synonym: "substituted calixfurans" RELATED [ChEBI:] is_a: CHEBI:51405 [Term] id: CHEBI:53293 name: heterocalixaromatic def: "A heteroatom-bridged calix(hetero)arene." [] synonym: "heterocalixaromatics" RELATED [ChEBI:] xref: CiteXplore:18815679 "PubMed citation" is_a: CHEBI:51197 [Term] id: CHEBI:53327 name: tetraoxacalix[2]arene[2]triazine def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by ether linkages." [] synonym: "2,8,14,20-tetraoxa-4,6,16,18,26,28-hexaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H10N6O4" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H10N6O4/c1-3-11-7-12(4-1)26-16-20-10-22-18(24-16)28-14-6-2-5-13(8-14)27-17-21-9-19-15(23-17)25-11/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWFPWKRFDNNZMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11621659 "Beilstein Registry Number" is_a: CHEBI:53293 [Term] id: CHEBI:53328 name: tetraazacalix[2]arene[2]triazine def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by amine linkages." [] synonym: "2,4,6,8,14,16,18,20,26,28-decaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14N10" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H14N10/c1-3-11-7-12(4-1)24-16-20-10-22-18(28-16)26-14-6-2-5-13(8-14)25-17-21-9-19-15(23-11)27-17/h1-10H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)" RELATED InChI [ChEBI:] synonym: "InChIKey=IZWDTMBBHLIZHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:53293 [Term] id: CHEBI:33656 name: antiaromatic compound def: "A compound that contain 4n (n =/= 0) pi-electrons in a cyclic planar, or nearly planar, system of alternating single and double bonds." [] synonym: "anti-aromatic compound" RELATED [ChEBI:] synonym: "antiaromatische Verbindungen" RELATED [ChEBI:] synonym: "antiaromatic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:33661 name: monocyclic compound synonym: "monocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:35568 name: mancude ring def: "A ring having (formally) the maximum number of noncumulative double bonds." [] synonym: "mancude rings" RELATED [ChEBI:] synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC:] synonym: "mancunide-ring systems" RELATED [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:35574 name: inorganic mancude parent synonym: "inorganic mancude-ring parents" RELATED [ChEBI:] synonym: "inorganic mancude parents" RELATED [ChEBI:] is_a: CHEBI:35568 [Term] id: CHEBI:36820 name: ring assembly def: "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved." [] synonym: "ring assemblies" EXACT IUPAC_NAME [IUPAC:] synonym: "ring assembly" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:36822 name: 1,1'-bi(cyclopentylidene) def: "A ring assembly that has formula C10H16." [] synonym: "1,1'-bi(cyclopentylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1,1')-bicyclopentylidene" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CCC(C1)=C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFQHVWWURXWNGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:486516 "Gmelin Registry Number" xref: Beilstein:2071840 "Beilstein Registry Number" is_a: CHEBI:36820 [Term] id: CHEBI:48520 name: xaliproden def: "A ring assembly that has formula C24H22F3N." [] synonym: "xaliproden" RELATED INN [ChemIDplus:] synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine" RELATED [ChemIDplus:] synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine" RELATED [ChemIDplus:] synonym: "1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22F3N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJYZXPHLSLMGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D06327 "KEGG DRUG" xref: ChemIDplus:135354-02-8 "CAS Registry Number" xref: Patent:EP101381 "Patent" xref: Beilstein:8164054 "Beilstein Registry Number" xref: Patent:US4521428 "Patent" xref: ChEMBL:1036464 "ChEMBL COMPOUND" relationship: has_role CHEBI:35941 is_a: CHEBI:36820 [Term] id: CHEBI:31530 name: edaravone def: "A ring assembly that has formula C10H10N2O." [] synonym: "5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Radicut" RELATED BRAND_NAME [KEGG DRUG:] synonym: "phenylmethylpyrazolone" RELATED [ChemIDplus:] synonym: "Edaravone" EXACT [KEGG COMPOUND:] synonym: "methylphenylpyrazolone" RELATED [ChemIDplus:] synonym: "norphenazone" RELATED [ChemIDplus:] synonym: "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-1-phenyl-2-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "developer Z" RELATED [ChemIDplus:] synonym: "1-phenyl-3-methyl-5-oxo-2-pyrazoline" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "C.I. developer 1" RELATED [ChemIDplus:] synonym: "phenyl methyl pyrazolone" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenylpyrazol-5-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NN(C(=O)C1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QELUYTUMUWHWMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:160371 "ChEMBL COMPOUND" xref: KEGG DRUG:D01552 "KEGG DRUG" xref: Gmelin:241147 "Gmelin Registry Number" xref: KEGG COMPOUND:C13008 "KEGG COMPOUND" xref: ChemIDplus:89-25-8 "CAS Registry Number" xref: KEGG COMPOUND:89-25-8 "CAS Registry Number" xref: NIST Chemistry WebBook:89-25-8 "CAS Registry Number" xref: Beilstein:609575 "Beilstein Registry Number" relationship: has_role CHEBI:48578 is_a: CHEBI:36820 [Term] id: CHEBI:50077 name: terthiophene is_a: CHEBI:36820 [Term] id: CHEBI:10335 name: 2,2':5',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "alpha-Terthienyl" RELATED [KEGG COMPOUND:] synonym: "2,2',5',2''-terthienyl" RELATED [ChemIDplus:] synonym: "Terthiophene" RELATED [KEGG COMPOUND:] synonym: "2,2':5',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-terthiophene" RELATED [ChemIDplus:] synonym: "C12H8S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1csc(c1)-c1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXSFECAJUBPPFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:178604 "Beilstein Registry Number" xref: KEGG COMPOUND:C08460 "KEGG COMPOUND" xref: ChEMBL:246539 "ChEMBL COMPOUND" xref: KEGG COMPOUND:1081-34-1 "CAS Registry Number" xref: Beilstein:8392779 "Beilstein Registry Number" xref: ChemIDplus:1081-34-1 "CAS Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50078 name: 3,2':5',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQKJYJOKTGKIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81294-16-8 "CAS Registry Number" xref: Beilstein:3546022 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50079 name: 2,2':3',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':3',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccsc1-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBVKMIQOXJYJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:584258 "ChEMBL COMPOUND" xref: Beilstein:4431389 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50080 name: 3,2':3',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':3',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVKLSOLRWOMZLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4426437 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50082 name: 2,2':5',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFTWZXEBAYLHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5941417 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50083 name: 3,2':4',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':4',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1csc(c1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMXXRLKHSAFAQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5940297 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50085 name: 2,3':2',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,3':2',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCVOIRBUZJKYOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4427349 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50089 name: 2,3':4',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,3':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1cscc1-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTNPHVYRJHQFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1642118 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50090 name: 2,2':4',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAIRPZIPJONCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:13077 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50867 name: ciprofibrate def: "A ring assembly that has formula C13H14Cl2O3." [] synonym: "ciprofibrato" RELATED INN [ChemIDplus:] synonym: "ciprofibrate" RELATED INN [KEGG DRUG:] synonym: "2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ciprofibratum" RELATED INN [ChemIDplus:] synonym: "C13H14Cl2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:] synonym: "InChIKey=KPSRODZRAIWAKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:663655 "ChEMBL COMPOUND" xref: ChemIDplus:1984981 "Beilstein Registry Number" xref: Patent:US3948973 "Patent" xref: Patent:DE2343606 "Patent" xref: ChemIDplus:52214-84-3 "CAS Registry Number" xref: KEGG DRUG:D03521 "KEGG DRUG" is_a: CHEBI:36820 [Term] id: CHEBI:51995 name: fulvalenes def: "The hydrocarbon fulvalene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvalene skeleton by a heteroatom)." [] synonym: "fulvalenos" RELATED [IUPAC:] synonym: "fulvalenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36820 [Term] id: CHEBI:51997 name: 2,2'-biimidazole def: "A fulvalene that has formula C6H4N4." [] synonym: "2,2'-biimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N4" RELATED FORMULA [ChEBI:] synonym: "C1=NC(N=C1)=C1N=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVEHTNLSYGZELD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7915354 "Beilstein Registry Number" is_a: CHEBI:51995 [Term] id: CHEBI:59721 name: terpyridines def: "Compounds containing three linked pyridine rings." [] is_a: CHEBI:36820 [Term] id: CHEBI:245199 name: 2,2':6',2''-terpyridine def: "A tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings." [] synonym: "Tripyridine" RELATED [ChemIDplus:] synonym: "2,2',2''-Terpyridyl" RELATED [ChemIDplus:] synonym: "2,6-Bis(2-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "alpha,alpha',alpha''-Tripyridyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2''-Tripyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,2':6',2''-terpyridine" EXACT [IUPAC:] synonym: "2,2',2''-Terpyridine" RELATED [ChemIDplus:] synonym: "alpha,alpha',alpha''-Terpyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2''-Tripyridyl" RELATED [ChemIDplus:] synonym: "2,6-di(pyridin-2-yl)pyridine" RELATED [ChEMBL:] synonym: "[2,2';6',2'']Terpyridine" RELATED [ChEMBL:] synonym: "1(2),2(2):2(6),3(2)-terpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "terpy" RELATED [IUPAC:] synonym: "Tripyridyl" RELATED [ChemIDplus:] synonym: "C15H11N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc(nc1)-c1cccc(n1)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRGAZIDRYFYHIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1148-79-4 "CAS Registry Number" xref: Beilstein:11199 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1148-79-4 "CAS Registry Number" is_a: CHEBI:59721 relationship: has_role CHEBI:38161 [Term] id: CHEBI:244752 name: 4'-phenyl-2,2':6',3''-terpyridine def: "2,2':6',3''-Terpyridine carrying a phenyl substituent at the 4-position of the central pyridine ring." [] synonym: "2(4)-phenyl-1(2),2(2):2(6),3(3)-terpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJYNLUDMTSJFDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:11551772 "PubMed citation" xref: Beilstein:8989223 "Beilstein Registry Number" is_a: CHEBI:59721 [Term] id: CHEBI:64459 name: biaryl is_a: CHEBI:36820 [Term] id: CHEBI:33636 name: bicyclic compound def: "A molecule that features two fused rings." [] synonym: "bicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:33839 name: macromolecule def: "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." [] synonym: "polymer molecule" RELATED [IUPAC:] synonym: "polymers" RELATED [ChEBI:] synonym: "polymer" RELATED [ChEBI:] synonym: "macromolecules" RELATED [ChEBI:] synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36357 [Term] id: CHEBI:37997 name: homopolymer macromolecule def: "A macromolecule derived from one species of (real, implicit or hypothetical) monomer." [] synonym: "homopolymer molecule" RELATED [ChEBI:] synonym: "homopolymer molecules" RELATED [ChEBI:] synonym: "homopolymer" EXACT IUPAC_NAME [IUPAC:] synonym: "homopolymers" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:17246 name: poly(vinyl alcohol) macromolecule alt_id: CHEBI:8328 alt_id: CHEBI:26209 alt_id: CHEBI:14866 synonym: "poly(vinyl alcohol)" RELATED [IUPAC:] synonym: "poly(1-hydroxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl alcohol)" RELATED [ChEBI:] synonym: "PVA" RELATED [KEGG COMPOUND:] synonym: "Polyvinyl alcohol" RELATED [KEGG COMPOUND:] synonym: "polyvinyl alcohol" RELATED [UniProt:] synonym: "(C2H4O)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00980 "KEGG COMPOUND" is_a: CHEBI:37997 is_a: CHEBI:53242 [Term] id: CHEBI:60030 name: poly(vinyl alcohol) polymer def: "Poly(vinyl alcohol) polymer is a homopolymer, which is composed of poly(vinyl alcohol) macromolecules." [] synonym: "Polyvinylalkohol" RELATED [ChEBI:] synonym: "poly(vinyl alcohol)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:17246 is_a: CHEBI:60034 [Term] id: CHEBI:16571 name: oxidized polyvinyl alcohol alt_id: CHEBI:7842 alt_id: CHEBI:25748 alt_id: CHEBI:14723 is_a: CHEBI:17246 [Term] id: CHEBI:53222 name: polythiophene macromolecule def: "Macromolecules composed of thiophene or substituted thiophene units." [] synonym: "polythiophene" RELATED [ChEBI:] synonym: "Polythiophene" RELATED [ChemIDplus:] synonym: "Thiophene, homopolymer" RELATED [ChemIDplus:] synonym: "polythiophenes" RELATED [ChEBI:] synonym: "poly(thiophene)s" RELATED [SUBMITTER:] xref: Beilstein:10521521 "Beilstein Registry Number" xref: Beilstein:9842832 "Beilstein Registry Number" xref: ChemIDplus:25233-34-5 "CAS Registry Number" xref: Beilstein:9383662 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53228 name: poly(3,4-ethylenedioxythiophene) macromolecule def: "A macromolecule composed of repeating 3,4-ethylenedioxythiophenyl units." [] synonym: "PEDOT" RELATED [SUBMITTER:] synonym: "PDT" RELATED [SUBMITTER:] synonym: "poly(ethylenedioxythiophene)" RELATED [SUBMITTER:] synonym: "poly(3,4-ethylenedioxythiophene)" RELATED [ChEBI:] synonym: "polyethylenedioxythiophene" RELATED [SUBMITTER:] synonym: "(C7H7O2S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9612282 "Beilstein Registry Number" xref: Beilstein:8538958 "Beilstein Registry Number" is_a: CHEBI:53222 [Term] id: CHEBI:60622 name: poly(3,4-ethylenedioxythiophene) polymer def: "A polythiophene polymer, composed of poly(3,4-ethylenedioxythiophene) macromolecules." [] synonym: "PDT" RELATED [ChEBI:] synonym: "poly(ethylenedioxythiophene)" RELATED [ChEBI:] synonym: "poly(3,4-ethylenedioxythiophene)" RELATED [ChEBI:] synonym: "polyethylenedioxythiophene" RELATED [ChEBI:] synonym: "PEDOT" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53228 [Term] id: CHEBI:53297 name: poly(alkoxythiophene) macromolecule def: "A macromolecule composed of repeating alkoxythiophene units." [] synonym: "poly(alkoxythiophene)" RELATED [ChEBI:] synonym: "poly(alkoxy thiophene)" RELATED [SUBMITTER:] synonym: "alkoxy-substituted polythiophenes" RELATED [SUBMITTER:] synonym: "poly(alkoxythiophene)" RELATED [SUBMITTER:] synonym: "poly(alkoxy thiophene)s" RELATED [SUBMITTER:] synonym: "polyalkoxythiophenes" RELATED [ChEBI:] synonym: "poly-alkoxy-thiophenes" RELATED [SUBMITTER:] synonym: "poly(alkoxythiophene)s" RELATED [SUBMITTER:] is_a: CHEBI:53222 [Term] id: CHEBI:53302 name: poly(3-alkoxythiophene) macromolecule def: "A macromolecule composed of repeating 3-alkoxythiophene units." [] synonym: "poly(3-alkoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-alkoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(3-alkoxythiophene)s" RELATED [SUBMITTER:] synonym: "(C4HOSR)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53297 [Term] id: CHEBI:53303 name: poly(3-ethoxythiophene) macromolecule def: "A macromolecule composed of repeating 3-ethoxythiophene units." [] synonym: "poly(3-ethoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-ethoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(3-ethoxy thiophene)" RELATED [SUBMITTER:] synonym: "(C6H6OS)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53302 [Term] id: CHEBI:60682 name: poly(3-ethoxythiophene) polymer def: "A poly(3-alkoxythiophene) polymer, composed of poly(3-ethoxythiophene) macromolecules." [] synonym: "poly(3-ethoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-ethoxy thiophene)" RELATED [ChEBI:] is_a: CHEBI:60680 relationship: has_part CHEBI:53303 [Term] id: CHEBI:53304 name: poly(3-methoxythiophene) macromolecule def: "A macromolecule composed of repeating 3-methoxythiophene units." [] synonym: "poly(3-methoxy thiophene)" RELATED [SUBMITTER:] synonym: "poly(3-methoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-methoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H4OS)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53302 [Term] id: CHEBI:60681 name: poly(3-methoxythiophene) polymer def: "A poly(3-alkoxythiophene) polymer, composed of poly(3-methoxythiophene) macromolecules." [] synonym: "poly(3-methoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-methoxy thiophene)" RELATED [ChEBI:] is_a: CHEBI:60680 relationship: has_part CHEBI:53304 [Term] id: CHEBI:60680 name: poly(3-alkoxythiophene)polymer def: "A poly(alkoxythiophene) polymer, composed of poly(3-alkoxythiophene) macromolecules." [] synonym: "poly(3-alkoxythiophene)" RELATED [ChEBI:] synonym: "poly(3-alkoxythiophene)s" RELATED [ChEBI:] is_a: CHEBI:60678 relationship: has_part CHEBI:53302 [Term] id: CHEBI:60678 name: poly(alkoxythiophene) polymer def: "A polythiophene polymer, composed of poly(alkoxythiophene) macromolecules." [] synonym: "poly(alkoxy thiophene)" RELATED [ChEBI:] synonym: "poly(alkoxythiophene)" RELATED [ChEBI:] synonym: "poly(alkoxy thiophene)s" RELATED [ChEBI:] synonym: "poly(alkoxythiophene)s" RELATED [ChEBI:] synonym: "polyalkoxythiophenes" RELATED [ChEBI:] synonym: "poly-alkoxy-thiophenes" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53297 [Term] id: CHEBI:53322 name: poly(2,2'-bithiophene-5,5'-diyl) macromolecule def: "A macromolecule composed of 2,2'-bithiophene units linked at the 5- and 5'-postions." [] synonym: "poly(bithiophene)" RELATED [ChEBI:] synonym: "PBT" RELATED [SUBMITTER:] synonym: "poly(2,2'-bithiophene-5,5'-diyl)" RELATED [ChEBI:] synonym: "poly(2,2'-bithiene-5,5'-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "PBTh" RELATED [SUBMITTER:] synonym: "polybithiophene" RELATED [SUBMITTER:] synonym: "(C8H4S2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53222 [Term] id: CHEBI:60667 name: poly(2,2'-bithiophene-5,5'-diyl) polymer def: "A polythiophene polymer, composed of poly(2,2'-bithiophene-5,5'-diyl) macromolecules." [] synonym: "poly(bithiophene)" RELATED [ChEBI:] synonym: "poly(2,2'-bithiophene-5,5'-diyl)" RELATED [ChEBI:] synonym: "polybithiophene" RELATED [ChEBI:] synonym: "PBTh" RELATED [ChEBI:] synonym: "PBT" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53322 [Term] id: CHEBI:53602 name: poly(2,5-thiophene) macromolecule def: "A macromolecule composed of repeating thiophene or substituted thiophene units linked at the 2-and 5-positions." [] synonym: "poly(2,5-thiophene)s" RELATED [ChEBI:] synonym: "poly(2,5-thiophene)" RELATED [ChEBI:] is_a: CHEBI:53222 [Term] id: CHEBI:53229 name: poly(thiophene-2,5-diyl) macromolecule def: "A macromolecule composed of repeating thiophenyl units connected at the 2- and 5-positions." [] synonym: "poly(thiophene-2,5-diyl)" RELATED [ChEBI:] synonym: "poly(thiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(thiophene)" RELATED [SUBMITTER:] synonym: "polythiophene" RELATED [SUBMITTER:] synonym: "C4H2S" RELATED FORMULA [ChEBI:] xref: Beilstein:10421855 "Beilstein Registry Number" is_a: CHEBI:53602 [Term] id: CHEBI:60620 name: poly(thiophene-2,5-diyl) polymer def: "A poly(2,5-thiophene) polymer composed of poly(thiophene-2,5-diyl) macromolecules." [] synonym: "polythiophene" RELATED [ChEBI:] synonym: "poly(thiophene)" RELATED [ChEBI:] is_a: CHEBI:60618 relationship: has_part CHEBI:53229 [Term] id: CHEBI:53386 name: poly(3-hexylthiophene-2,5-diyl) macromolecule def: "A macromolecule composed of repeating 3-hexylthiophene units." [] synonym: "poly-3-hexylthiophene" RELATED [SUBMITTER:] synonym: "P3HT" RELATED [SUBMITTER:] synonym: "poly(3-hexylthiophene)" RELATED [SUBMITTER:] synonym: "poly(3-hexylthiene-2,5-diyl)" RELATED [ChEBI:] synonym: "poly(3-hexyl thiophene)" RELATED [SUBMITTER:] synonym: "poly(3-hexylthiophene-2,5-diyl)" RELATED [ChEBI:] synonym: "(C10H14S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8828732 "Beilstein Registry Number" is_a: CHEBI:53602 [Term] id: CHEBI:60619 name: poly(3-hexylthiophene-2,5-diyl) polymer def: "A poly(2,5-thiophene) polymer, composed of poly(3-hexylthiophene-2,5-diyl) macromolecules." [] synonym: "poly(3-hexylthiophene)" RELATED [ChEBI:] synonym: "poly-3-hexylthiophene" RELATED [ChEBI:] synonym: "poly(3-hexylthiophene-2,5-diyl)" RELATED [ChEBI:] synonym: "P3HT" RELATED [ChEBI:] synonym: "poly(3-hexyl thiophene)" RELATED [ChEBI:] is_a: CHEBI:60618 relationship: has_part CHEBI:53386 [Term] id: CHEBI:60618 name: poly(2,5-thiophene) polymer def: "A polythiophene polymer, composed of poly(2,5-thiophene) macromolecules." [] synonym: "poly(2,5-thiophene)s" RELATED [ChEBI:] synonym: "poly(2,5-thiophene)" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53602 [Term] id: CHEBI:60616 name: polythiophene polymer def: "A homopolymer, composed of polythiophene macromolecules." [] synonym: "polythiophene" RELATED [ChEBI:] synonym: "Thiophene, homopolymer" RELATED [ChEBI:] synonym: "poly(thiophene)s" RELATED [ChEBI:] synonym: "Polythiophene" RELATED [ChEBI:] synonym: "polythiophenes" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53222 [Term] id: CHEBI:53225 name: poly(alkylene) macromolecule def: "A macromolecule composed of repeating alkane or substituted alkane units." [] synonym: "poly(alkylene)s" RELATED [SUBMITTER:] synonym: "polyalkylenes" RELATED [SUBMITTER:] synonym: "polyolefin" RELATED [SUBMITTER:] synonym: "poly(alkylene)" RELATED [ChEBI:] synonym: "polyalkylene" RELATED [SUBMITTER:] synonym: "polyolefins" RELATED [SUBMITTER:] synonym: "poly(alkene)" RELATED [SUBMITTER:] synonym: "poly(alkene)s" RELATED [SUBMITTER:] synonym: "poly(olefin)" RELATED [SUBMITTER:] synonym: "polyalkene" RELATED [SUBMITTER:] synonym: "polyalkenes" RELATED [SUBMITTER:] synonym: "poly(olefin)s" RELATED [SUBMITTER:] is_a: CHEBI:37997 [Term] id: CHEBI:53226 name: polyethylene macromolecule def: "A macromolecule composed of ethane or substituted ethane units." [] synonym: "poly(ethene)s" RELATED [SUBMITTER:] synonym: "polyethylene" RELATED [ChEBI:] synonym: "polyethylenes" RELATED [ChEBI:] synonym: "polyethenes" RELATED [SUBMITTER:] synonym: "poly(ethylene)s" RELATED [SUBMITTER:] is_a: CHEBI:53225 [Term] id: CHEBI:53227 name: poly(ethylene) def: "A polymer composed of ethane units." [] synonym: "Polyethylene" RELATED [ChemIDplus:] synonym: "poly(ethene)" RELATED [SUBMITTER:] synonym: "polyethene" RELATED [SUBMITTER:] synonym: "polythene" RELATED [SUBMITTER:] synonym: "polyethylene" RELATED [SUBMITTER:] synonym: "(C2H4)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8538804 "Beilstein Registry Number" xref: ChemIDplus:9002-88-4 "CAS Registry Number" xref: NIST Chemistry WebBook:9002-88-4 "CAS Registry Number" xref: Beilstein:8190079 "Beilstein Registry Number" is_a: CHEBI:53226 [Term] id: CHEBI:53240 name: poly(alpha-alkylene) def: "A polymer generated by polymerisation of an alpha-alkene (an alkene where the C=C starts at the alpha-carbon atom)." [] synonym: "poly(alpha-olefin)s" RELATED [SUBMITTER:] synonym: "poly-alpha-olefin" RELATED [SUBMITTER:] synonym: "poly-alpha-alkene" RELATED [SUBMITTER:] synonym: "PAO" RELATED [SUBMITTER:] synonym: "poly-alpha-olefin" RELATED [ChEBI:] synonym: "poly-alpha-alkenes" RELATED [SUBMITTER:] synonym: "poly-alpha-alkene" RELATED [ChEBI:] synonym: "poly-alpha-olefins" RELATED [SUBMITTER:] is_a: CHEBI:53226 [Term] id: CHEBI:53241 name: poly(perylene bisimide acrylate) macromolecule def: "A macromolecule composed of repeating perylene bismide acrylate units." [] synonym: "poly{1-[({11-[1,3,8,10-tetraoxo-9-(pentadecan-8-yl)-3,8,9,10-tetrahydroisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinolin-2(1H)-yl]undecyl}oxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "PPerAcr" RELATED [SUBMITTER:] synonym: "poly(perylene bisimide acrylate)" RELATED [ChEBI:] synonym: "(C53H64N2O6)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53226 is_a: CHEBI:51134 [Term] id: CHEBI:61359 name: poly(perylene bisimide acrylate) polymer def: "An acrylic polymer, composed of poly(perylene bisimide acrylate) macromolecules." [] synonym: "PPerAcr" RELATED [ChEBI:] synonym: "poly(perylene bisimide acrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53241 [Term] id: CHEBI:53242 name: vinyl polymer macromolecule def: "A macromolecule composed of repeating -CHR-CH2- units." [] synonym: "vinyl polymer" RELATED [ChEBI:] synonym: "vinyl polymers" RELATED [SUBMITTER:] is_a: CHEBI:53226 [Term] id: CHEBI:53248 name: poly(vinylpyrrolidone) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-oxopyrrolidin-1-yl group." [] synonym: "1-Ethenyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:] synonym: "Poly(N-vinylbutyrolactam)" RELATED [ChemIDplus:] synonym: "Vinylpyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "polyvinylpyrrolidone" RELATED [SUBMITTER:] synonym: "Poly(N-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinylpyrrolidinone)" RELATED [ChemIDplus:] synonym: "Crospovidonum" RELATED INN [ChemIDplus:] synonym: "N-Vinylpyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "N-Vinylpyrrolidone polymer" RELATED [ChemIDplus:] synonym: "Poly(N-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)" RELATED [ChemIDplus:] synonym: "Polyvidonum" RELATED INN [ChemIDplus:] synonym: "Vinylpyrrolidone polymer" RELATED [ChemIDplus:] synonym: "N-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:] synonym: "poly[1-(2-oxopyrrolidin-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "PVPON" RELATED [SUBMITTER:] synonym: "poly(N-vinylpyrrolidone)" RELATED [SUBMITTER:] synonym: "1-Ethenyl-2-pyrrolidinone polymers" RELATED [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "N-Vinylbutyrolactam polymer" RELATED [ChemIDplus:] synonym: "Poly-N-vinyl pyrrolidone" RELATED [ChemIDplus:] synonym: "poly(N-vinyl pyrrolidone)" RELATED [SUBMITTER:] synonym: "Polyvinylpyrrolidone" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidinone) homopolymer" RELATED [ChemIDplus:] synonym: "Polividona" RELATED INN [ChemIDplus:] synonym: "Poly(N-vinylpyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:] synonym: "Povidone" RELATED INN [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:] synonym: "Polividone" RELATED [ChemIDplus:] synonym: "Poly(1-ethenyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "poly(vinylpyrrolidone)" EXACT [SUBMITTER:] synonym: "(C6H9NO)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-39-8 "CAS Registry Number" xref: Beilstein:8473925 "Beilstein Registry Number" xref: CiteXplore:16776723 "PubMed citation" xref: Beilstein:8473739 "Beilstein Registry Number" xref: Beilstein:10781921 "Beilstein Registry Number" xref: CiteXplore:15137988 "PubMed citation" xref: Beilstein:8192478 "Beilstein Registry Number" xref: Gmelin:1451700 "Gmelin Registry Number" xref: CiteXplore:12927801 "PubMed citation" xref: Reaxys:18634154 "Reaxys Registry Number" is_a: CHEBI:53242 relationship: has_role CHEBI:38849 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:50248 [Term] id: CHEBI:53243 name: poly(vinyl chloride) def: "A polymer composed of repeating chloroethyl units." [] synonym: "Chloroethylene polymer" RELATED [ChemIDplus:] synonym: "Chloroethylene homopolymerise" RELATED [ChemIDplus:] synonym: "PVC" RELATED [SUBMITTER:] synonym: "Poly(vinyl chloride)" EXACT [ChemIDplus:] synonym: "poly(vinylchloride)" RELATED [SUBMITTER:] synonym: "Polyvinyl chloride" RELATED [ChemIDplus:] synonym: "poly(1-chloroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinyl chloride" RELATED [SUBMITTER:] synonym: "Chloroethene homopolymer" RELATED [ChemIDplus:] synonym: "Chlorethene homopolymer" RELATED [NIST Chemistry WebBook:] synonym: "(C2H3Cl)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:9002-86-2 "CAS Registry Number" xref: Beilstein:8474467 "Beilstein Registry Number" xref: ChemIDplus:9002-86-2 "CAS Registry Number" xref: Beilstein:8189791 "Beilstein Registry Number" xref: Beilstein:8611128 "Beilstein Registry Number" xref: Patent:US2168808 "Patent" is_a: CHEBI:53242 [Term] id: CHEBI:53244 name: poly(vinyl fluoride) def: "A polymer composed of repeating fluoroethyl units." [] synonym: "Polyvinyl fluoride" RELATED [ChemIDplus:] synonym: "polyvinylfluoride" RELATED [SUBMITTER:] synonym: "poly(1-fluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyfluoride)" RELATED [SUBMITTER:] synonym: "PVF" RELATED [SUBMITTER:] synonym: "(C2H3F)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8399753 "Beilstein Registry Number" xref: ChemIDplus:24981-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:24981-14-4 "CAS Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:53245 name: poly(vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a pyridyl group." [] synonym: "poly(vinylpyridine)s" RELATED [ChEBI:] synonym: "poly(vinyl pyridine)s" RELATED [SUBMITTER:] synonym: "Poly(vinylpyridine)" EXACT [ChemIDplus:] synonym: "poly(vinylpyridine)" EXACT [ChemIDplus:] synonym: "polyvinylpyridines" RELATED [ChEBI:] synonym: "PVP" RELATED [SUBMITTER:] synonym: "PVPs" RELATED [SUBMITTER:] xref: Beilstein:11310802 "Beilstein Registry Number" xref: ChemIDplus:9003-47-8 "CAS Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:53246 name: poly(2-vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-pyridyl group." [] synonym: "Poly(2-vinylpyridine)" EXACT [ChemIDplus:] synonym: "P2VP" RELATED [SUBMITTER:] synonym: "2-Ethenylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "2-Vinylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "poly[1-(pyridin-2-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:] xref: Gmelin:486225 "Gmelin Registry Number" xref: Beilstein:9547340 "Beilstein Registry Number" xref: ChemIDplus:25014-15-7 "CAS Registry Number" is_a: CHEBI:53245 [Term] id: CHEBI:53247 name: poly(4-vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 4-pyridyl group." [] synonym: "Poly(4-vinylpyridine)" EXACT [ChemIDplus:] synonym: "4-Ethenylpyridine, homopolymer" RELATED [ChemIDplus:] synonym: "poly[1-(pyridin-4-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Vinylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "P4VP" RELATED [SUBMITTER:] synonym: "poly(4-vinylpyridine)" EXACT [SUBMITTER:] synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25232-41-1 "CAS Registry Number" xref: Gmelin:454418 "Gmelin Registry Number" xref: Beilstein:8473533 "Beilstein Registry Number" xref: Beilstein:9547318 "Beilstein Registry Number" is_a: CHEBI:53245 [Term] id: CHEBI:53270 name: polystyrene macromolecule def: "Macromolecules composed of repeating substituted or unsubstituted ethylbenzene units." [] synonym: "poly(styrene)s" RELATED [SUBMITTER:] synonym: "polystyrenes" RELATED [ChEBI:] synonym: "styrene polymer" RELATED [ChEBI:] is_a: CHEBI:53242 [Term] id: CHEBI:53276 name: poly(styrene) def: "A polymer composed of repeating ethyl benzene groups." [] synonym: "polystyrene" RELATED [SUBMITTER:] synonym: "Ethenylbenzene homopolymer" RELATED [ChemIDplus:] synonym: "Styrene polymer" RELATED [ChemIDplus:] synonym: "PS" RELATED [SUBMITTER:] synonym: "Vinylbenzene polymer" RELATED [NIST Chemistry WebBook:] synonym: "Polystyrene" RELATED [ChemIDplus:] synonym: "poly(1-phenylethane-1,2-diyl)" RELATED [SUBMITTER:] synonym: "poly(1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Styrofoam" RELATED [ChemIDplus:] synonym: "Styrene, homopolymer" RELATED [ChemIDplus:] synonym: "(C8H8)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:9003-53-6 "CAS Registry Number" xref: Beilstein:8611125 "Beilstein Registry Number" xref: Beilstein:10060429 "Beilstein Registry Number" xref: Gmelin:185038 "Gmelin Registry Number" xref: Beilstein:10778366 "Beilstein Registry Number" xref: ChemIDplus:9003-53-6 "CAS Registry Number" xref: Beilstein:8193596 "Beilstein Registry Number" is_a: CHEBI:53270 [Term] id: CHEBI:53396 name: poly(methylstyrene) def: "A polymer composed of repeating methyl substituted ethylbenzene units (the methyl group may be on either the chain or the benzene ring)." [] synonym: "PMSs" RELATED [SUBMITTER:] synonym: "poly(methylstyrene)s" RELATED [SUBMITTER:] synonym: "PMS" RELATED [SUBMITTER:] synonym: "polymethylstyrene" RELATED [SUBMITTER:] synonym: "polymethylstyrenes" RELATED [SUBMITTER:] is_a: CHEBI:53270 [Term] id: CHEBI:53397 name: poly(4-methylstyrene) def: "A polymer composed of repeating 1-ethyl-4-methylbenzene units." [] synonym: "poly(p-methyl styrene)" RELATED [SUBMITTER:] synonym: "poly[1-(4-methylphenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-methylstyrene)" RELATED [SUBMITTER:] synonym: "poly(1-methyl-4-ethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(4-methyl styrene)" RELATED [SUBMITTER:] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9383577 "Beilstein Registry Number" xref: Beilstein:8402263 "Beilstein Registry Number" is_a: CHEBI:53396 [Term] id: CHEBI:53430 name: poly(alpha-methylstyrene) def: "A polymer composed of repeating isopropylbenzene units." [] synonym: "poly(1-methyl-1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "PMS" RELATED [SUBMITTER:] synonym: "PAMS" RELATED [SUBMITTER:] synonym: "poly(alpha-methyl styrene)" RELATED [SUBMITTER:] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53396 [Term] id: CHEBI:53447 name: poly(beta-methylstyrene) def: "A polymer composed of repeating propylbenzene units." [] synonym: "poly(1-methyl-2-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(beta-methyl styrene)" RELATED [SUBMITTER:] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53396 [Term] id: CHEBI:53563 name: poly(4-iodostyrene) def: "A polymer composed of repeating 1-(4-iodophenyl)ethylene units." [] synonym: "poly[1-(4-iodophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-iodostyrene)" RELATED [SUBMITTER:] synonym: "poly(1-iodo-4-vinylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C8H7I)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8971052 "Beilstein Registry Number" xref: Beilstein:8971898 "Beilstein Registry Number" is_a: CHEBI:53270 [Term] id: CHEBI:61642 name: polystyrene polymer is_a: CHEBI:61614 relationship: has_part CHEBI:53270 [Term] id: CHEBI:53285 name: poly(vinyl benzoate) def: "A polymer composed of repeating ethylbenzoate units." [] synonym: "poly[1-(benzoyloxy)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinylbenzoate" RELATED [SUBMITTER:] synonym: "PVB" RELATED [SUBMITTER:] synonym: "polyvinyl benzoate" RELATED [SUBMITTER:] synonym: "(C9H8O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10647783 "Beilstein Registry Number" xref: Beilstein:10647784 "Beilstein Registry Number" xref: Beilstein:10647786 "Beilstein Registry Number" xref: Beilstein:10647789 "Beilstein Registry Number" xref: Beilstein:10647788 "Beilstein Registry Number" xref: Beilstein:10647790 "Beilstein Registry Number" xref: Beilstein:10647785 "Beilstein Registry Number" xref: Beilstein:10647787 "Beilstein Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:32028 name: poly(vinyl acetate) def: "A polymer composed of repeating acetoxyethylene units." [] synonym: "Ethenyl acetate homopolymer" RELATED [ChemIDplus:] synonym: "poly(1-acetoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl acetate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinyl acetate polymer" RELATED [ChemIDplus:] synonym: "PVAc" RELATED [ChEBI:] synonym: "Poly(vinylacetate)" RELATED [ChemIDplus:] synonym: "Polyvinyl acetate" RELATED [KEGG COMPOUND:] synonym: "(C4H6O2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C12282 "KEGG COMPOUND" xref: ChemIDplus:9003-20-7 "CAS Registry Number" xref: Beilstein:8757101 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9003-20-7 "CAS Registry Number" xref: KEGG COMPOUND:9003-20-7 "CAS Registry Number" xref: Beilstein:8192148 "Beilstein Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:53295 name: poly(vinyltriphenylamine) def: "A polymer composed of repeating 4-ethyl triphenylamine groups." [] synonym: "poly(vinyl triphenylamine)" RELATED [SUBMITTER:] synonym: "PvTPA" RELATED [SUBMITTER:] synonym: "poly{1-[4-(diphenylamino)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinyltriphenylamine" RELATED [SUBMITTER:] synonym: "(C20H17N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53242 [Term] id: CHEBI:53358 name: poly(ethylethylene) def: "A polymer composed of repeating butane-1,2-diyl units." [] synonym: "PEE" RELATED [SUBMITTER:] synonym: "Polybutene" RELATED [ChemIDplus:] synonym: "Poly-alpha-butylene" RELATED [ChemIDplus:] synonym: "poly(1-ethylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(ethyl ethylene)" RELATED [SUBMITTER:] synonym: "1-Butene, homopolymer" RELATED [ChemIDplus:] synonym: "polyethyl ethylene" RELATED [SUBMITTER:] synonym: "Polybutylene" RELATED [NIST Chemistry WebBook:] synonym: "Poly(1-butene)" RELATED [ChemIDplus:] synonym: "poly(but-1-ene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethylethylene" RELATED [SUBMITTER:] synonym: "(C4H8)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9993215 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9003-28-5 "CAS Registry Number" xref: ChemIDplus:9003-28-5 "CAS Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:53571 name: poly(acrylonitrile) macromolecule def: "A macromolecule composed of repeating cyanoethylene units." [] synonym: "Acrylonitrile polymer" RELATED [ChemIDplus:] synonym: "poly(acrylonitrile)" RELATED [ChEBI:] synonym: "poly(1-cyanoethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyacrylonitrile" RELATED [SUBMITTER:] synonym: "PAN" RELATED [SUBMITTER:] synonym: "polyacrylonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrylonitrile homopolymer" RELATED [ChemIDplus:] synonym: "(C3H3N)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25014-41-9 "CAS Registry Number" xref: Beilstein:8538132 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25014-41-9 "CAS Registry Number" xref: Beilstein:8389145 "Beilstein Registry Number" xref: Beilstein:9253972 "Beilstein Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:61639 name: poly(acrylonitrile) polymer def: "A poly(vinyl) polymer, composed of poly(acrylonitrile) macromolecules." [] synonym: "polyacrylonitrile" RELATED [ChEBI:] synonym: "PAN" RELATED [ChEBI:] synonym: "poly(acrylonitrile)" RELATED [ChEBI:] synonym: "Acrylonitrile polymer" RELATED [ChEBI:] synonym: "Acrylonitrile homopolymer" RELATED [ChEBI:] is_a: CHEBI:61614 is_a: CHEBI:60029 relationship: has_part CHEBI:53571 [Term] id: CHEBI:53572 name: poly(vinyl butyral) macromolecule def: "A macromolecule composed of repeating (2-propyl-1,3-dioxane-4,6-diyl)methylene units." [] synonym: "polyvinylbutyral" RELATED [SUBMITTER:] synonym: "poly(vinyl butyral)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl butyral)" RELATED [ChEBI:] synonym: "poly[(2-propyl-1,3-dioxane-4,6-diyl)methylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Tpf-37" RELATED [ChemIDplus:] synonym: "polyvinyl butyral" RELATED [SUBMITTER:] synonym: "poly(vinylbutyral)" RELATED [SUBMITTER:] synonym: "(C8H14O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8757102 "Beilstein Registry Number" xref: ChemIDplus:63148-65-2 "CAS Registry Number" xref: ChemIDplus:81032-39-5 "CAS Registry Number" is_a: CHEBI:53242 [Term] id: CHEBI:61638 name: poly(vinyl butyral) polymer def: "A poly(vinyl) polymer, composed of poly(vinyl butyral) macromolecules." [] synonym: "Tpf-37" RELATED [ChEBI:] synonym: "poly(vinyl butyral)" RELATED [ChEBI:] synonym: "polyvinyl butyral" RELATED [ChEBI:] synonym: "polyvinylbutyral" RELATED [ChEBI:] synonym: "poly(vinylbutyral)" RELATED [ChEBI:] is_a: CHEBI:61614 relationship: has_part CHEBI:53572 [Term] id: CHEBI:61614 name: vinyl polymer def: "A polymer, composed of vinyl polymer macromolecules." [] synonym: "vinyl polymers" RELATED [ChEBI:] relationship: has_part CHEBI:53242 is_a: CHEBI:60034 [Term] id: CHEBI:53249 name: poly(vinylidene) def: "A polymer composed of repeating -CR2-CR2- units." [] synonym: "poly(vinylidene)s" RELATED [SUBMITTER:] synonym: "polyvinylidenes" RELATED [ChEBI:] synonym: "polyvinylidene" RELATED [ChEBI:] is_a: CHEBI:53226 [Term] id: CHEBI:53250 name: poly(vinylene fluoride) def: "A polymer composed of repeating 1,1-difluoroethyl units." [] synonym: "poly(1,1-difluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinylenefluoride" RELATED [SUBMITTER:] synonym: "polyvinylidenefluoride" RELATED [SUBMITTER:] synonym: "poly(vinylidene fluoride)" RELATED [SUBMITTER:] synonym: "polyvinylene difluoride" RELATED [ChemIDplus:] synonym: "poly(vinylenefluoride)" RELATED [SUBMITTER:] synonym: "Polyvinylidene fluoride" RELATED [ChemIDplus:] synonym: "poly(vinylidenefluoride)" RELATED [SUBMITTER:] synonym: "(C2H2F2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11405848 "Beilstein Registry Number" xref: ChemIDplus:24937-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:24937-79-9 "CAS Registry Number" is_a: CHEBI:53249 [Term] id: CHEBI:53251 name: poly(tetrafluoroethylene) def: "A polymer composed of repeating tetrafluoroethyl groups." [] synonym: "Fluoro-gold" RELATED [ChemIDplus:] synonym: "Perfluoroethylene polymer" RELATED [ChemIDplus:] synonym: "Teflon" RELATED [SUBMITTER:] synonym: "Poly(ethylene tetrafluoride)" RELATED [ChemIDplus:] synonym: "poly(tetrafluoroethene)" RELATED [SUBMITTER:] synonym: "Politefum" RELATED INN [ChemIDplus:] synonym: "Tetrafluoroethylene polymers" RELATED [NIST Chemistry WebBook:] synonym: "polytetrafluoroethene" RELATED [SUBMITTER:] synonym: "Tetrafluoroethene polymer" RELATED [ChemIDplus:] synonym: "Tetrafluoroethylene homopolymer" RELATED [ChemIDplus:] synonym: "Polytef" RELATED [ChemIDplus:] synonym: "Polytetrafluoroethene" RELATED [ChemIDplus:] synonym: "Ptfe" RELATED [NIST Chemistry WebBook:] synonym: "PTFE" RELATED [SUBMITTER:] synonym: "Politefo" RELATED INN [ChemIDplus:] synonym: "Tetrafluoroethylene polymer" RELATED [ChemIDplus:] synonym: "Poly(tetrafluoroethylene)" EXACT [ChemIDplus:] synonym: "poly(1,1,2,2-tetrafluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polytetrafluoroethylene" RELATED [SUBMITTER:] synonym: "Polytetrafluoroethylene" RELATED [ChemIDplus:] synonym: "Fluorogold" RELATED [ChemIDplus:] synonym: "Tetrafluoroethene homopolymer" RELATED [ChemIDplus:] synonym: "(C2F4)n" RELATED FORMULA [ChEBI:] xref: Patent:US2393967 "Patent" xref: ChemIDplus:9002-84-0 "CAS Registry Number" xref: Patent:US2230654 "Patent" xref: Beilstein:10786328 "Beilstein Registry Number" xref: Beilstein:8190081 "Beilstein Registry Number" xref: Gmelin:600743 "Gmelin Registry Number" xref: Beilstein:8677343 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9002-84-0 "CAS Registry Number" xref: Patent:US2394243 "Patent" xref: Patent:US2534058 "Patent" is_a: CHEBI:53249 [Term] id: CHEBI:53550 name: poly(propylene) def: "A polymer compose of repeating propane-1,2-diyl units." [] synonym: "1-Propene homopolymer" RELATED [ChemIDplus:] synonym: "poly(prop-1-ene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polypropylene" RELATED [SUBMITTER:] synonym: "Polipropene 25" RELATED [ChemIDplus:] synonym: "polypropene" RELATED [SUBMITTER:] synonym: "poly(propene)" RELATED [SUBMITTER:] synonym: "PP" RELATED [SUBMITTER:] synonym: "poly(1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C3H6)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-07-0 "CAS Registry Number" xref: Beilstein:8190492 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9003-07-0 "CAS Registry Number" is_a: CHEBI:53226 [Term] id: CHEBI:60034 name: polyethylene polymer def: "Polyethylene polymer is a poly(alkylene) polymer composed of polyethylene macromolecules." [] synonym: "polyethylene" RELATED [ChEBI:] synonym: "poly(ethene)s" RELATED [ChEBI:] synonym: "polyethylenes" RELATED [ChEBI:] synonym: "poly(ethylene)s" RELATED [ChEBI:] is_a: CHEBI:60031 relationship: has_part CHEBI:53226 [Term] id: CHEBI:53551 name: poly(methylene) def: "A polymer composed of repeating CH2 units." [] synonym: "PM" RELATED [SUBMITTER:] synonym: "polymethylene" RELATED [SUBMITTER:] synonym: "polymethylene" EXACT IUPAC_NAME [IUPAC:] synonym: "(CH2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25038-57-7 "CAS Registry Number" xref: Beilstein:8539470 "Beilstein Registry Number" is_a: CHEBI:53225 [Term] id: CHEBI:53725 name: poly(isobutylene) def: "A polymer composed of repeating 1,1-dimethylethylene units." [] synonym: "polyisobutylene" RELATED [SUBMITTER:] synonym: "Polyisobutene" RELATED [ChemIDplus:] synonym: "poly(1,1-dimethylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobutylene polymer" RELATED [ChemIDplus:] synonym: "Isobutene polymer" RELATED [ChemIDplus:] synonym: "butyl rubber" RELATED [SUBMITTER:] synonym: "PIB" RELATED [SUBMITTER:] synonym: "Poly(2-methylpropene)" RELATED [ChemIDplus:] synonym: "poly(2-methylpropene)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropene polymer" RELATED [ChemIDplus:] synonym: "Poly(2-methyl-1-propene)" RELATED [ChemIDplus:] synonym: "(C4H8)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8475528 "Beilstein Registry Number" xref: Beilstein:8757103 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9003-27-4 "CAS Registry Number" xref: ChemIDplus:9003-27-4 "CAS Registry Number" is_a: CHEBI:53225 [Term] id: CHEBI:60031 name: poly(alkylene) polymer def: "A poly(alkylene) polymer is a homopolymer, composed of poly(alkylene) macromolecules." [] synonym: "poly(alkylene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53225 [Term] id: CHEBI:53253 name: poly(phenylene) macromolecule def: "A homopolymer macromolecule composed of sigma-bonded benzene or substituted benzene rings." [] synonym: "poly(phenylene)s" RELATED [SUBMITTER:] synonym: "polyphenylenes" RELATED [ChEBI:] xref: Beilstein:9253079 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53254 name: poly(1,4-phenylene) macromolecule def: "A homopolymer macromolecule, composed of sigma-bonded unsubstituted phenyl groups." [] synonym: "poly(phenylene)" RELATED [SUBMITTER:] synonym: "polyphenylene" RELATED [SUBMITTER:] synonym: "poly(1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1,4-phenylene)" RELATED [ChEBI:] synonym: "(C6H4)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53253 [Term] id: CHEBI:60754 name: poly(1,4-phenylene) polymer def: "A poly(phenylene) polymer, composed of poly(1,4-phenylene) macromolecules." [] synonym: "polyphenylene" RELATED [ChEBI:] synonym: "poly(phenylene)" RELATED [ChEBI:] synonym: "poly(1,4-phenylene)" RELATED [ChEBI:] is_a: CHEBI:60753 relationship: has_part CHEBI:53254 [Term] id: CHEBI:60753 name: poly(phenylene) polymer def: "A homopolymer, composed of poly(phenylene) macromolecules." [] synonym: "polyphenylene" RELATED [ChEBI:] synonym: "poly(phenylene)" RELATED [ChEBI:] synonym: "poly(phenylene)s" RELATED [ChEBI:] synonym: "polyphenylenes" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53253 [Term] id: CHEBI:53255 name: polyphenylene ethynylene macromolecule def: "A homopolymer macromolecule, composed of alternating phenylene and ethynediyl units." [] synonym: "polyphenylene ethynylenes" RELATED [ChEBI:] synonym: "polyphenylene ethynylene" RELATED [ChEBI:] synonym: "poly(phenylene ethynylene)s" RELATED [SUBMITTER:] synonym: "poly(phenyleneethynylene)s" RELATED [SUBMITTER:] synonym: "polyphenyleneethynylenes" RELATED [SUBMITTER:] is_a: CHEBI:37997 [Term] id: CHEBI:53256 name: poly(p-phenylene ethynylene) macromolecule def: "A polyphenylene ethynylene macromolecule, composed of repeating 4-ethynylphenyl groups." [] synonym: "poly(1,4-phenyleneethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:] synonym: "poly(p-phenyleneethynylene)" RELATED [SUBMITTER:] synonym: "PPE" RELATED [SUBMITTER:] synonym: "(C8H4)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53255 [Term] id: CHEBI:60744 name: poly(p-phenylene ethynylene) polymer def: "A polphenylene ethynylene polymer, composed of poly(p-phenylene ethynylene) macromolecules." [] synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:] synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:] synonym: "PPE" RELATED [ChEBI:] is_a: CHEBI:60743 relationship: has_part CHEBI:53256 [Term] id: CHEBI:60743 name: polyphenylene ethynylene polymer def: "A homopolymer, composed of polyphenylene ethynylene macromolecules." [] synonym: "polyphenylene ethynylenes" RELATED [ChEBI:] synonym: "polyphenyleneethynylenes" RELATED [ChEBI:] synonym: "polyphenylene ethynylene" RELATED [ChEBI:] synonym: "poly(phenylene ethynylene)s" RELATED [ChEBI:] synonym: "poly(phenyleneethynylene)s" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53255 [Term] id: CHEBI:53260 name: poly(phenylenevinylene) macromolecule def: "A macromolecule composed of alternating substitutued or unsubstituted phenylene and vinyl groups." [] synonym: "polyphenyleneacetylenes" RELATED [ChEBI:] synonym: "poly(phenylenevinylene)s" RELATED [SUBMITTER:] synonym: "poly(phenylene vinylene)" RELATED [SUBMITTER:] synonym: "polyphenylenevinylenes" RELATED [SUBMITTER:] synonym: "poly(phenylene acetylene)s" RELATED [ChEBI:] synonym: "poly(phenylenevinylene)" RELATED [ChEBI:] synonym: "poly(phenyleneacetylene)s" RELATED [ChEBI:] xref: Beilstein:11192608 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53261 name: poly(p-phenylenevinylene) macromolecule def: "A macromolecule composed of alternating unsubstituted phenyl and para-vinyl groups." [] synonym: "PPV" RELATED [SUBMITTER:] synonym: "poly(p-phenyleneacetylene)" RELATED [ChEBI:] synonym: "poly(p-phenylenevinylene)" RELATED [ChEBI:] synonym: "poly(p-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly[1,4-phenyleneethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-phenylene acetylene)" RELATED [ChEBI:] synonym: "(C8H6)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8613573 "Beilstein Registry Number" is_a: CHEBI:53260 [Term] id: CHEBI:60581 name: poly(p-phenylenevinylene) polymer def: "A poly(phenylenevinylene) polymer composed of poly(p-phenylenevinylene) macromolecules." [] synonym: "poly(p-phenylenevinylene)" RELATED [ChEBI:] synonym: "poly(p-phenyleneacetylene)" RELATED [ChEBI:] synonym: "poly(p-phenylene vinylene)" RELATED [ChEBI:] synonym: "PPV" RELATED [ChEBI:] synonym: "poly(p-phenylene acetylene)" RELATED [ChEBI:] is_a: CHEBI:60577 relationship: has_part CHEBI:53261 [Term] id: CHEBI:53356 name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] macromolecule def: "A macromolecule composed of repeating 2,5-bis(cholestanoxy)-1,4-phenylenevinylene units." [] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" RELATED [SUBMITTER:] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(BCHA-PPV)" RELATED [SUBMITTER:] synonym: "poly[{2,5-bis[(3beta,5alpha)-cholestan-3-yloxy]-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" RELATED [SUBMITTER:] synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]" RELATED [ChEBI:] synonym: "(C64H104O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53260 [Term] id: CHEBI:60580 name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] polymer def: "A poly(phenylenevinylene) polymer, composed of poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] macromolecules." [] synonym: "poly(BCHA-PPV)" RELATED [ChEBI:] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" RELATED [ChEBI:] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" RELATED [ChEBI:] synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]" RELATED [ChEBI:] synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" RELATED [ChEBI:] is_a: CHEBI:60577 relationship: has_part CHEBI:53356 [Term] id: CHEBI:53357 name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] macromolecule def: "A macromolecule composed of repeating 1-((2-ethylhexyl)oxy)-4-methoxy-2-vinylbenzene units." [] synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]" RELATED [ChEBI:] synonym: "poly[{2-[(2-ethylhexyl)oxy]-5-methoxy-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]" RELATED [SUBMITTER:] synonym: "poly(MEH-PPV)" RELATED [SUBMITTER:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" RELATED [SUBMITTER:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" RELATED [SUBMITTER:] synonym: "(C17H24O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53260 [Term] id: CHEBI:60578 name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] polymer def: "A poly(phenylenevinylene) polymer, composed of poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] macromolecules." [] synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]" RELATED [ChEBI:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" RELATED [ChEBI:] synonym: "poly(MEH-PPV)" RELATED [ChEBI:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" RELATED [ChEBI:] synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]" RELATED [ChEBI:] is_a: CHEBI:60577 relationship: has_part CHEBI:53357 [Term] id: CHEBI:60577 name: poly(phenylenevinylene) polymer def: "A homopolymer, composed of poly(phenylenevinylene) macromolecules." [] synonym: "poly(phenylene vinylene)" RELATED [ChEBI:] synonym: "poly(phenylenevinylene)s" RELATED [ChEBI:] synonym: "polyphenyleneacetylenes" RELATED [ChEBI:] synonym: "poly(phenylene acetylene)s" RELATED [ChEBI:] synonym: "poly(phenylenevinylene)" RELATED [ChEBI:] synonym: "polyphenylenevinylenes" RELATED [ChEBI:] synonym: "poly(phenyleneacetylene)s" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53260 [Term] id: CHEBI:53264 name: poly(phosphazene) macromolecule def: "A macromolecule composed of repeating phosphazene (-PR2=N-) units." [] synonym: "polyphosphazenes" RELATED [ChEBI:] synonym: "poly(phosphazene)s" RELATED [SUBMITTER:] synonym: "polyphosphazene" RELATED [ChEBI:] synonym: "poly(phosphazene)" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53265 name: poly(dichlorophosphazene) macromolecule def: "A polphosphazene macromolecule composed of repeating dichlorophosphazene (-PCl2=N-) units." [] synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" RELATED [ChemIDplus:] synonym: "Poly(dichlorophosphazene)" RELATED [ChemIDplus:] synonym: "Dichlorophosphazine polymer" RELATED [ChemIDplus:] synonym: "poly(dichlorophosphazene)" RELATED [ChEBI:] synonym: "Phosphonitrile polymer" RELATED [ChemIDplus:] synonym: "Poly(dichlorophosphonitrile)" RELATED [ChemIDplus:] synonym: "poly[(dichlorophosphoranylylidene)nitrilo]" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonitrilic chloride polymer" RELATED [ChemIDplus:] synonym: "(Cl2NP)n" RELATED FORMULA [ChEBI:] xref: Gmelin:81884 "Gmelin Registry Number" xref: Beilstein:9614561 "Beilstein Registry Number" xref: ChemIDplus:26085-02-9 "CAS Registry Number" is_a: CHEBI:53264 [Term] id: CHEBI:60735 name: poly(dichlorophosphazene) polymer def: "A poly(phosphazene) polymer, composed of poly(dichlorophosphazene) macromolecules." [] synonym: "Phosphonitrile polymer" RELATED [ChEBI:] synonym: "Phosphonitrilic chloride polymer" RELATED [ChEBI:] synonym: "poly(dichlorophosphazene)" RELATED [ChEBI:] synonym: "Dichlorophosphazine polymer" RELATED [ChEBI:] synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" RELATED [ChEBI:] synonym: "Poly(dichlorophosphonitrile)" RELATED [ChEBI:] synonym: "Poly(dichlorophosphazene)" RELATED [ChEBI:] is_a: CHEBI:60734 relationship: has_part CHEBI:53265 [Term] id: CHEBI:60734 name: poly(phosphazene) polymer def: "A homopolymer composed of poly(phosphazene) macromolecules." [] synonym: "polyphosphazenes" RELATED [ChEBI:] synonym: "poly(phosphazene)s" RELATED [ChEBI:] synonym: "poly(phosphazene)" RELATED [ChEBI:] synonym: "polyphosphazene" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53264 [Term] id: CHEBI:53281 name: poly(sulfone) macromolecule def: "A homopolymer macromolecule composed of repeating units connected by sulfonyl (-SO2-) linkages." [] synonym: "polysulfone" RELATED [ChEBI:] synonym: "poly(sulfone)s" RELATED [SUBMITTER:] synonym: "polysulfones" RELATED [ChEBI:] synonym: "poly(sulfone)" RELATED [ChEBI:] xref: Beilstein:9473672 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53282 name: poly(ether-sulfone) macromolecule def: "A poly(sulfone) macromolecule composed of units connected by alternating sulfonyl (-SO2-) and ether (-O-) linkages." [] synonym: "poly(ethersulfone)s" RELATED [SUBMITTER:] synonym: "poly(ether-sulfone)" RELATED [ChEBI:] synonym: "polyethersulfone" RELATED [ChEBI:] synonym: "polyethersulfones" RELATED [ChEBI:] is_a: CHEBI:53281 [Term] id: CHEBI:60742 name: poly(ether-sulfone) polymer def: "A poly(sulfone) polymer, composed of poly(ether-sulfone) macromolecules." [] synonym: "poly(ether-sulfone)" RELATED [ChEBI:] synonym: "poly(ethersulfone)s" RELATED [ChEBI:] synonym: "polyethersulfones" RELATED [ChEBI:] synonym: "polyethersulfone" RELATED [ChEBI:] is_a: CHEBI:60740 relationship: has_part CHEBI:53282 [Term] id: CHEBI:53283 name: poly(thioether-sulfone) macromolecule def: "A poly(sulfone) macromolecule composed of units connected by alternating sulfonyl (-SO2-) and thioether (-S-) linkages." [] synonym: "poly(thioether-sulfone)" RELATED [ChEBI:] synonym: "polythioethersulfones" RELATED [ChEBI:] synonym: "poly(thioether sulfone)s" RELATED [SUBMITTER:] synonym: "poly(thioethersulfone)s" RELATED [SUBMITTER:] is_a: CHEBI:53281 [Term] id: CHEBI:60741 name: poly(thioether-sulfone) polymer def: "A poly(sulfone) polymer, composed of poly(thioether-sulfone) macromolecules." [] synonym: "poly(thioethersulfone)s" RELATED [ChEBI:] synonym: "poly(thioether-sulfone)" RELATED [ChEBI:] synonym: "polythioethersulfones" RELATED [ChEBI:] synonym: "poly(thioether-sulfone)s" RELATED [ChEBI:] synonym: "poly(thioethersulfone)" RELATED [ChEBI:] is_a: CHEBI:60740 relationship: has_part CHEBI:53283 [Term] id: CHEBI:60740 name: poly(sulfone) polymer def: "A homopolymer, composed of poly(sulfone) macromolecules." [] synonym: "poly(sulfone)s" RELATED [ChEBI:] synonym: "polysulfone" RELATED [ChEBI:] synonym: "polysulfones" RELATED [ChEBI:] synonym: "poly(sulfone)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53281 [Term] id: CHEBI:53284 name: polyurethane macromolecule def: "A homopolymer macromolecule composed of units connected by carbamate (-O-CO-NH-) linkages." [] synonym: "poly(carbamate)s" RELATED [SUBMITTER:] synonym: "PUs" RELATED [SUBMITTER:] synonym: "polycarbamates" RELATED [SUBMITTER:] synonym: "polyurethane" RELATED [ChEBI:] synonym: "poly(urethane)s" RELATED [SUBMITTER:] synonym: "PURs" RELATED [SUBMITTER:] synonym: "polyurethanes" RELATED [ChEBI:] xref: Beilstein:9383964 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:60737 name: polyurethane polymer def: "A homopolymer, composed of polyurethane macromolecules." [] synonym: "poly(urethane)s" RELATED [ChEBI:] synonym: "polycarbamates" RELATED [ChEBI:] synonym: "poly(carbamate)s" RELATED [ChEBI:] synonym: "PURs" RELATED [ChEBI:] synonym: "PUs" RELATED [ChEBI:] synonym: "polyurethane" RELATED [ChEBI:] synonym: "polyurethanes" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53284 [Term] id: CHEBI:53288 name: poly(triphenylamine) macromolecule def: "A macromolecule composed of repeating N(Ph)3 units." [] synonym: "PTPA" RELATED [SUBMITTER:] synonym: "poly[1,4-phenylene(phenylimino)-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(triphenylamine)" RELATED [ChEBI:] synonym: "poly(triphenyl amine)" RELATED [SUBMITTER:] synonym: "polytriphenylamine" RELATED [SUBMITTER:] synonym: "(C20H19N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60613 name: poly(triphenylamine) polymer def: "A homopolymer, composed of poly(triphenylamine) macromolecules." [] synonym: "polytriphenylamine" RELATED [ChEBI:] synonym: "poly(triphenylamine)" RELATED [ChEBI:] synonym: "PTPA" RELATED [ChEBI:] synonym: "poly(triphenyl amine)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53288 [Term] id: CHEBI:53296 name: polythiourethane macromolecule def: "A macromolecule composed of units connected by thiourethane (-NH-C(=S)-O-) linkages." [] synonym: "PTUs" RELATED [SUBMITTER:] synonym: "poly(thiourethane)s" RELATED [SUBMITTER:] synonym: "polythiourethane" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60712 name: polythiourethane polymer def: "A homopolymer, composed of polythiourethane macromolecules." [] synonym: "PTUs" RELATED [ChEBI:] synonym: "poly(thiourethane)s" RELATED [ChEBI:] synonym: "polythiourethane" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53296 [Term] id: CHEBI:53312 name: polybenzoxazole macromolecule def: "A macromolecule composed of units connected by benzoxazole linkages." [] synonym: "poly(benzoxazole)s" RELATED [SUBMITTER:] synonym: "polybenzoxazoles" RELATED [SUBMITTER:] synonym: "poly(benzoxazole)" RELATED [SUBMITTER:] synonym: "polybenzoxazole" RELATED [ChEBI:] synonym: "PSPBOs" RELATED [ChEBI:] synonym: "PSPBO" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53313 name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] macromolecule def: "A macromolecule composed of repeating 6-(1,3-benzoxazol-6-yl)-2-phenyl-1,3-benzoxazole units." [] synonym: "poly(6,6'-bi-1,3-benzoxazole-2,2'-diyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]" RELATED [ChEBI:] synonym: "(C22H16N2O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53312 [Term] id: CHEBI:60711 name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] polymer def: "A polybenzoxazole polymer, composed of poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] macromolecules." [] synonym: "poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]" RELATED [ChEBI:] is_a: CHEBI:60710 relationship: has_part CHEBI:53313 [Term] id: CHEBI:60710 name: polybenzoxazole polymer def: "A homopolymer, composed of polybenzoxazole macromolecules." [] synonym: "polybenzoxazole" RELATED [ChEBI:] synonym: "poly(benzoxazole)" RELATED [ChEBI:] synonym: "PSPBOs" RELATED [ChEBI:] synonym: "PSPBO" RELATED [ChEBI:] synonym: "polybenzoxazoles" RELATED [ChEBI:] synonym: "poly(benzoxazole)s" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53312 [Term] id: CHEBI:53314 name: polyfluorene macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units." [] synonym: "polyfluorenes" RELATED [ChEBI:] synonym: "polyfluorene" RELATED [ChEBI:] synonym: "poly(fluorene)s" RELATED [SUBMITTER:] is_a: CHEBI:37997 [Term] id: CHEBI:53603 name: poly(2,7-fluorene) macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units linked at the 2- and 7-positions." [] synonym: "poly(2,7-fluorene)s" RELATED [ChEBI:] synonym: "poly(2,7-fluorene)" RELATED [ChEBI:] is_a: CHEBI:53314 [Term] id: CHEBI:53316 name: poly(fluorene-2,7-diyl) macromolecule def: "A macromolecule composed of repeating fluorene-2,7-diyl units." [] synonym: "poly(fluorene-2,7-diyl)" RELATED [ChEBI:] synonym: "poly(9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C13H8)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53603 [Term] id: CHEBI:60592 name: poly(fluorene-2,7-diyl) polymer def: "A poly(2,7-fluorene) polymer, composed of poly(fluorene-2,7-diyl) macromolecules." [] synonym: "poly(fluorene-2,7-diyl)" RELATED [ChEBI:] is_a: CHEBI:60591 relationship: has_part CHEBI:53316 [Term] id: CHEBI:60591 name: poly(2,7-fluorene) polymer def: "A polyfluorene polymer, composed of poly(2,7-fluorene) macromolecules." [] synonym: "poly(2,7-fluorene)s" RELATED [ChEBI:] synonym: "poly(2,7-fluorene)" RELATED [ChEBI:] is_a: CHEBI:60582 relationship: has_part CHEBI:53603 [Term] id: CHEBI:53718 name: poly(9,9'-fluorene) macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units linked at the 9- and 9'-positions." [] synonym: "poly(9,9'-fluorene)" RELATED [ChEBI:] synonym: "poly(9,9'-fluorene)s" RELATED [ChEBI:] is_a: CHEBI:53314 [Term] id: CHEBI:53347 name: poly(9,9'-dioctylfluorene) macromolecule def: "A macromolecule composed of repeating 9,9'-dioctylfluorene-2,7-diyl units." [] synonym: "poly(9,9-dioctyl-9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(9,9'-dioctyl fluorene)" RELATED [SUBMITTER:] synonym: "poly(9,9'-dioctylfluorene)" RELATED [ChEBI:] synonym: "PDOF" RELATED [SUBMITTER:] synonym: "PFO" RELATED [SUBMITTER:] synonym: "(C29H40)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10239783 "Beilstein Registry Number" is_a: CHEBI:53718 [Term] id: CHEBI:60590 name: poly(9,9'-dioctylfluorene) polymer def: "A poly(9,9'-fluorene) polymer, composed of poly(9,9'-dioctylfluorene) macromolecules." [] synonym: "poly(9,9'-dioctyl fluorene)" RELATED [ChEBI:] synonym: "poly(9,9'-dioctylfluorene)" RELATED [ChEBI:] synonym: "PDOF" RELATED [ChEBI:] synonym: "PFO" RELATED [ChEBI:] is_a: CHEBI:60586 relationship: has_part CHEBI:53347 [Term] id: CHEBI:53315 name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] macromolecule def: "A macromolecule composed of repeating trimethyl(6-{2-phenyl-9-[6-(trimethylazaniumyl)hexyl]-9H-fluoren-9-yl}hexyl)azanium dibromideyl}hexyl)azanium units." [] synonym: "poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]" RELATED [ChEBI:] synonym: "PFP" RELATED [SUBMITTER:] synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" RELATED [SUBMITTER:] synonym: "(C37H52Br2N2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53718 [Term] id: CHEBI:60588 name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] polymer def: "A poly(9,9'-fluorene) polymer, composed of poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] macromolecules." [] synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" RELATED [ChEBI:] synonym: "poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]" RELATED [ChEBI:] synonym: "PFP" RELATED [ChEBI:] is_a: CHEBI:60586 relationship: has_part CHEBI:53315 [Term] id: CHEBI:60586 name: poly(9,9'-fluorene) polymer def: "A polyfluorene polymer, composed of poly(9,9'-fluorene) macromolecules." [] synonym: "poly(9,9'-fluorene)" RELATED [ChEBI:] synonym: "poly(9,9'-fluorene)s" RELATED [ChEBI:] is_a: CHEBI:60582 relationship: has_part CHEBI:53718 [Term] id: CHEBI:60582 name: polyfluorene polymer def: "A homopolymer, composed of polyfluorene macromolecules." [] synonym: "polyfluorenes" RELATED [ChEBI:] synonym: "polyfluorene" RELATED [ChEBI:] synonym: "poly(fluorene)s" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53314 [Term] id: CHEBI:53318 name: polyalkenylene macromolecule def: "A macromolecule containing exclusively alkenylene (alkene-alpha,omega-diyl) units. A polymer of the form [-CH=CH-(CH2)m-]n." [] synonym: "polyalkenylenes" RELATED [SUBMITTER:] synonym: "polyalkenylene" RELATED [ChEBI:] synonym: "poly(alkenylene)s" RELATED [SUBMITTER:] synonym: "poly(alkenylene)" RELATED [SUBMITTER:] is_a: CHEBI:37997 [Term] id: CHEBI:53319 name: polybutadiene macromolecule def: "A macromolecule generated from the monomer 1,3-butadiene." [] synonym: "PBD" RELATED [SUBMITTER:] synonym: "poly(butadiene)s" RELATED [SUBMITTER:] synonym: "PB" RELATED [SUBMITTER:] synonym: "polybutadiene" RELATED [ChEBI:] synonym: "polybutadienes" RELATED [SUBMITTER:] xref: Beilstein:9116189 "Beilstein Registry Number" xref: Beilstein:8388552 "Beilstein Registry Number" is_a: CHEBI:53318 [Term] id: CHEBI:53320 name: poly(1,3-butadiene) macromolecule def: "A macromolecule composed of repeating but-2-ene-1,4-diyl units." [] synonym: "poly(buta-1,3-diene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Butadiene oligomer" RELATED [ChemIDplus:] synonym: "poly(1,3-butadiene)" RELATED [ChEBI:] synonym: "Polybutadiene" RELATED [ChemIDplus:] synonym: "Poly-1,3-butadiene" RELATED [ChemIDplus:] synonym: "1,4-Polybutadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Butadiene, polymers" RELATED [ChemIDplus:] synonym: "Butadiene polymer" RELATED [ChemIDplus:] synonym: "Butadiene homopolymer" RELATED [ChemIDplus:] synonym: "1,3-Butadiene, homopolymer" RELATED [ChemIDplus:] synonym: "poly(but-2-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C4H6)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:9003-17-2 "CAS Registry Number" xref: ChemIDplus:9003-17-2 "CAS Registry Number" xref: Beilstein:10524702 "Beilstein Registry Number" is_a: CHEBI:53319 [Term] id: CHEBI:60709 name: poly(1,3-butadiene) polymer def: "A polybutadiene polymer, composed of poly(1,3-butadiene) macromolecules." [] synonym: "1,3-Butadiene, polymers" RELATED [ChEBI:] synonym: "1,3-Butadiene, homopolymer" RELATED [ChEBI:] synonym: "poly(1,3-butadiene)" RELATED [ChEBI:] synonym: "1,4-Polybutadiene" RELATED [ChEBI:] synonym: "Butadiene polymer" RELATED [ChEBI:] synonym: "Butadiene homopolymer" RELATED [ChEBI:] synonym: "Polybutadiene" RELATED [ChEBI:] synonym: "Poly-1,3-butadiene" RELATED [ChEBI:] is_a: CHEBI:60686 relationship: has_part CHEBI:53320 [Term] id: CHEBI:53564 name: poly(vinylethylene) macromolecule def: "A macromolecule composed of repeating 1-vinylethylene units." [] synonym: "1,2-polybutadiene" RELATED [SUBMITTER:] synonym: "poly(1,2-butadiene)" RELATED [ChEBI:] synonym: "poly(1-vinylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinylethylene)" RELATED [ChEBI:] synonym: "(C4H6)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10526584 "Beilstein Registry Number" xref: Beilstein:9754535 "Beilstein Registry Number" xref: Beilstein:9991846 "Beilstein Registry Number" is_a: CHEBI:53319 [Term] id: CHEBI:60708 name: poly(vinylethylene) polymer def: "A polybutadiene polymer, composed of poly(vinylethylene) macromolecules." [] synonym: "poly(1,2-butadiene)" RELATED [ChEBI:] synonym: "1,2-polybutadiene" RELATED [ChEBI:] synonym: "poly(vinylethylene)" RELATED [ChEBI:] is_a: CHEBI:60686 relationship: has_part CHEBI:53564 [Term] id: CHEBI:60686 name: polybutadiene polymer def: "A polyalkenylene polymer, composed of polybutadiene macromolecules." [] synonym: "polybutadienes" RELATED [ChEBI:] synonym: "PBD" RELATED [ChEBI:] synonym: "polybutadiene" RELATED [ChEBI:] synonym: "poly(butadiene)s" RELATED [ChEBI:] synonym: "PB" RELATED [ChEBI:] is_a: CHEBI:60685 relationship: has_part CHEBI:53319 [Term] id: CHEBI:60685 name: polyalkenylene polymer def: "A homopolymer, composed of polyalkenylene macromolecules." [] synonym: "polyalkenylene" RELATED [ChEBI:] synonym: "poly(alkenylene)s" RELATED [ChEBI:] synonym: "poly(alkenylene)" RELATED [ChEBI:] synonym: "polyalkenylenes" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53318 [Term] id: CHEBI:53331 name: polyacetylene macromolecule def: "A macromolecule prepared from substituted or unsubstituted acetylene (ethyne) units." [] synonym: "polyacetylenes" RELATED [SUBMITTER:] synonym: "poly(acetylene)s" RELATED [SUBMITTER:] synonym: "polyacetylene" RELATED [ChEBI:] synonym: "polyvinylene" RELATED [ChEBI:] synonym: "poly(vinylene)" RELATED [ChEBI:] synonym: "polyvinylenes" RELATED [ChEBI:] xref: Beilstein:9186008 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53332 name: poly(diacetylene) macromolecule def: "Macromolecule composed of repeating substituted or unsubstituted but-1-en-3-yne units." [] synonym: "polydiacetylene" RELATED [ChEBI:] synonym: "poly(diacetylene)s" RELATED [SUBMITTER:] synonym: "poly(diacetylene)" RELATED [ChEBI:] synonym: "polydiacetylenes" RELATED [SUBMITTER:] synonym: "(C4R2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53331 [Term] id: CHEBI:53344 name: poly(diiododiacetylene) macromolecule def: "A macromolecule composed of repeating 1,2-diiodobut-1-en-3-yne units." [] synonym: "PIDA" RELATED [SUBMITTER:] synonym: "polydiiododiacetylene" RELATED [SUBMITTER:] synonym: "poly(1,2-diiodobut-1-en-3-yne-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(diiododiacetylene)" RELATED [ChEBI:] synonym: "(C4I2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11421733 "Beilstein Registry Number" xref: Beilstein:11520113 "Beilstein Registry Number" is_a: CHEBI:53332 [Term] id: CHEBI:60555 name: poly(diiododiacetylene) polymer def: "A poly(diacetylene) polymer, composed of poly(diiododiacetylene) macromolecules." [] synonym: "polydiiododiacetylene" RELATED [ChEBI:] synonym: "poly(diiododiacetylene)" RELATED [ChEBI:] is_a: CHEBI:60554 relationship: has_part CHEBI:53344 [Term] id: CHEBI:60554 name: poly(diacetylene) polymer def: "A polyacetylene polymer, composed of poly(diacetylene) macromolecules." [] synonym: "polydiacetylene" RELATED [ChEBI:] synonym: "polydiacetylenes" RELATED [ChEBI:] synonym: "poly(diacetylene)" RELATED [ChEBI:] synonym: "poly(diacetylene)s" RELATED [ChEBI:] is_a: CHEBI:60552 relationship: has_part CHEBI:53332 [Term] id: CHEBI:53540 name: poly(ethene-1,2-diyl) macromolecule def: "A macromolecule composed of repeating ethene units." [] synonym: "polyacetylene" RELATED [SUBMITTER:] synonym: "poly(ethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinylene)" RELATED [SUBMITTER:] synonym: "polyvinylene" RELATED [SUBMITTER:] synonym: "poly(ethene-1,2-diyl)" RELATED [ChEBI:] synonym: "(C2H2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8475681 "Beilstein Registry Number" xref: Beilstein:9186008 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25067-58-7 "CAS Registry Number" xref: ChemIDplus:25067-58-7 "CAS Registry Number" is_a: CHEBI:53331 [Term] id: CHEBI:60553 name: poly(ethene-1,2-diyl) polymer def: "A polyacetylene polymer, composed of poly(ethene-1,2-diyl) macromolecules." [] synonym: "polyacetylene" RELATED [ChEBI:] synonym: "polyvinylene" RELATED [ChEBI:] synonym: "poly(ethene-1,2-diyl)" RELATED [ChEBI:] synonym: "poly(vinylene)" RELATED [ChEBI:] is_a: CHEBI:60552 relationship: has_part CHEBI:53540 [Term] id: CHEBI:55309 name: poly(2,5-furylene vinylene) macromolecule def: "A macromolecule composed of repeating 2-ethenylfuran units." [] synonym: "poly(furylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(furylenevinylene)" RELATED [SUBMITTER:] synonym: "poly(2,5-furylene vinylene)" RELATED [ChEBI:] synonym: "PFV" RELATED [SUBMITTER:] synonym: "poly(furan-2,5-diylethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53331 [Term] id: CHEBI:60556 name: poly(2,5-furylene vinylene) polymer def: "A polyacetylene polymer, composed of poly(2,5-furylene vinylene) macromolecules." [] synonym: "poly(furylene vinylene)" RELATED [ChEBI:] synonym: "poly(2,5-furylene vinylene)" RELATED [ChEBI:] synonym: "poly(furylenevinylene)" RELATED [ChEBI:] is_a: CHEBI:60552 relationship: has_part CHEBI:55309 [Term] id: CHEBI:60552 name: polyacetylene polymer def: "A homopolymer, composed of polyacetylene macromolecules." [] synonym: "polyacetylenes" RELATED [ChEBI:] synonym: "polyacetylene" RELATED [ChEBI:] synonym: "polyvinylene" RELATED [ChEBI:] synonym: "poly(acetylene)s" RELATED [ChEBI:] synonym: "polyvinylenes" RELATED [ChEBI:] synonym: "poly(vinylene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53331 [Term] id: CHEBI:53371 name: omega-hydroxypoly(furan-2,5-diylmethylene) macromolecule def: "A macromolecule composed of repeating 2-methylfuran units and terminated with a hydroxy group at the methylene end." [] synonym: "PFA" RELATED [SUBMITTER:] synonym: "poly(furfurylalcohol)" RELATED [SUBMITTER:] synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" RELATED [ChEBI:] synonym: "polyfurfuryl alcohol" RELATED [SUBMITTER:] synonym: "poly-furfuryl alcohol" RELATED [SUBMITTER:] synonym: "PFFA" RELATED [SUBMITTER:] synonym: "poly(furfuryl alcohol)" RELATED [ChEBI:] synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "H(C5H4O)nHO" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60594 name: omega-hydroxypoly(furan-2,5-diylmethylene) polymer def: "A homopolymer, composed of omega-hydroxypoly(furan-2,5-diylmethylene) macromolecules." [] synonym: "poly(furfurylalcohol)" RELATED [ChEBI:] synonym: "PFFA" RELATED [ChEBI:] synonym: "poly-furfuryl alcohol" RELATED [ChEBI:] synonym: "PFA" RELATED [ChEBI:] synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" RELATED [ChEBI:] synonym: "poly(furfuryl alcohol)" RELATED [ChEBI:] synonym: "polyfurfuryl alcohol" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53371 [Term] id: CHEBI:53404 name: poly(alkylene vinylene) macromolecule def: "A macromolecule with the general formula (-CR2-CR=C(R)CR2-)n where R=H or an alkyl group." [] synonym: "polyalkylenevinylenes" RELATED [SUBMITTER:] synonym: "polyalkylene vinylene" RELATED [ChEBI:] synonym: "polyalkylene vinylenes" RELATED [SUBMITTER:] synonym: "polyalkylenevinylene" RELATED [SUBMITTER:] synonym: "poly(alkylene vinylene)" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53405 name: poly(isoprene) macromolecule def: "A macromolecule composed of repeating 2-methylbut-2-ene units." [] synonym: "polyisoprenes" RELATED [ChEBI:] synonym: "Rubber" RELATED [ChemIDplus:] synonym: "poly(isoprene)s" RELATED [SUBMITTER:] synonym: "Polyisoprene" RELATED [ChemIDplus:] synonym: "poly(1-methylbut-1-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "Natural rubber" RELATED [ChemIDplus:] synonym: "poly(isoprene)" RELATED [ChEBI:] synonym: "polyisoprene" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9006-04-6 "CAS Registry Number" xref: Beilstein:8387995 "Beilstein Registry Number" xref: Beilstein:9546571 "Beilstein Registry Number" is_a: CHEBI:53404 [Term] id: CHEBI:53406 name: cis-1,4-polyisoprene def: "A polymer composed of repeating cis-2-methylbut-2-ene units." [] synonym: "poly(isoprene)" RELATED [SUBMITTER:] synonym: "poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10767314 "Beilstein Registry Number" is_a: CHEBI:53405 [Term] id: CHEBI:60185 name: poly(isoprene) polymer is_a: CHEBI:60183 relationship: has_part CHEBI:53405 [Term] id: CHEBI:53418 name: poly(norbornene) macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted vinylcyclopentane units." [] synonym: "polynorbornene" RELATED [ChEBI:] synonym: "poly(norbornene)s" RELATED [SUBMITTER:] synonym: "poly(norbornene)" RELATED [ChEBI:] synonym: "polynorbornenes" RELATED [SUBMITTER:] xref: Beilstein:10059226 "Beilstein Registry Number" is_a: CHEBI:53404 [Term] id: CHEBI:53419 name: poly(1,3-cyclopentylene vinylene) def: "A polymer composed of repeating 1,3-cyclopentylene vinylene units." [] synonym: "poly[cyclopentane-1,3-diylethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(norbornene)" RELATED [SUBMITTER:] synonym: "(C7H10)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9473041 "Beilstein Registry Number" is_a: CHEBI:53418 [Term] id: CHEBI:60184 name: poly(norbornene) polymer def: "Poly(norbornene) macromolecule is a poly(alkylene vinylene) polymer, composed of poly(norbornene) macromolecules." [] synonym: "polynorbornene" RELATED [ChEBI:] synonym: "polynorbornenes" RELATED [ChEBI:] synonym: "poly(norbornene)" RELATED [ChEBI:] synonym: "poly(norbornene)s" RELATED [ChEBI:] is_a: CHEBI:60183 relationship: has_part CHEBI:53418 [Term] id: CHEBI:60183 name: poly(alkylene vinylene) polymer def: "Poly(alkylene vinylene) is a homopolymer, composed of poly(alkylene vinylene) macromolecules.poly(alkylene vinylene)" [] synonym: "polyalkylene vinylenes" RELATED [ChEBI:] synonym: "polyalkylene vinylene" RELATED [ChEBI:] synonym: "polyalkylenevinylene" RELATED [ChEBI:] synonym: "poly(alkylene vinylene)" RELATED [ChEBI:] synonym: "polyalkylenevinylenes" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53404 [Term] id: CHEBI:53414 name: poly(metallocene) macromolecule def: "A macromolecule containing metal-eta5-cyclopentadienyl linkages." [] synonym: "poly(metallocene)s" RELATED [SUBMITTER:] synonym: "polymetallocene" RELATED [SUBMITTER:] synonym: "polymetallocenes" RELATED [SUBMITTER:] synonym: "poly(metallocene)" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53415 name: poly(ferrocenylene) macromolecule def: "A polymetallocene macromolecule composed of repeating bis(eta5-cyclopentadienyl)iron units." [] synonym: "polyferrocenes" RELATED [SUBMITTER:] synonym: "poly(ferrocenylene)" RELATED [ChEBI:] synonym: "poly(ferrocene)" RELATED [SUBMITTER:] synonym: "poly(ferrocene)s" RELATED [SUBMITTER:] synonym: "polyferrocenylenes" RELATED [SUBMITTER:] synonym: "polyferrocene" RELATED [SUBMITTER:] synonym: "polyferrocenylene" RELATED [ChEBI:] synonym: "poly(ferrocenylene)s" RELATED [SUBMITTER:] synonym: "(C10H8Fe)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53414 [Term] id: CHEBI:60166 name: poly(ferrocenylene) polymer def: "Poly(ferrocenylene) polymer is a poly(metallocene) polymer, composed of poly(ferrocenylene) macromolecules." [] synonym: "poly(ferrocene)s" RELATED [ChEBI:] synonym: "polyferrocenylenes" RELATED [ChEBI:] synonym: "poly(ferrocenylene)" RELATED [ChEBI:] synonym: "poly(ferrocene)" RELATED [ChEBI:] synonym: "polyferrocenes" RELATED [ChEBI:] synonym: "poly(ferrocenylene)s" RELATED [ChEBI:] synonym: "polyferrocene" RELATED [ChEBI:] synonym: "polyferrocenylene" RELATED [ChEBI:] is_a: CHEBI:60165 relationship: has_part CHEBI:53415 [Term] id: CHEBI:60165 name: poly(metallocene) polymer def: "A poly(metallocene) polymer is a homopolymer, composed of poly(metallocene) macromolecules." [] synonym: "poly(metallocene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53414 [Term] id: CHEBI:53428 name: poly(xylylviologen) macromolecule def: "A macromolecule composed of repeating 1-[(4-methylphenyl)methyl]-4-(pyridin-1-ium-4-yl)pyridin-1-ium units." [] synonym: "poly(xylylviologen)" RELATED [ChEBI:] synonym: "poly(methylene-1,4-phenylenemethylene-4,4'-bipyridinium-1,1'-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyxylylviologen" RELATED [SUBMITTER:] synonym: "PXV" RELATED [SUBMITTER:] synonym: "(C20H22N2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 is_a: CHEBI:53368 [Term] id: CHEBI:60163 name: poly(xylylviologen) polymer def: "Poly(xylylviologen) polymer is a homopolymer, composed of poly(xylylviologen) macromolecules." [] synonym: "poly(xylylviologen)" RELATED [ChEBI:] synonym: "polyxylylviologen" RELATED [ChEBI:] synonym: "PXV" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53428 is_a: CHEBI:60164 [Term] id: CHEBI:53591 name: polycarbazole macromolecule def: "A macromolecule composed of linked carbazole units." [] synonym: "poly(carbazole)s" RELATED [SUBMITTER:] synonym: "polycarbazoles" RELATED [SUBMITTER:] synonym: "polycarbazole" RELATED [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53592 name: poly(3,6-carbazole) macromolecule def: "A macromolecule composed of repeating 3,6-linked substituted or unsubstituted carbazole units." [] synonym: "poly(3,6-carbazole)s" RELATED [ChEBI:] synonym: "poly(3,6-carbazole)" RELATED [ChEBI:] is_a: CHEBI:53591 [Term] id: CHEBI:53593 name: poly(carbazole-3,6-diyl) macromolecule def: "A macromolecule composed of repeating 3,6-linked carbazole units." [] synonym: "poly(carbazole-3,6-diyl)" RELATED [ChEBI:] synonym: "poly(3,6-carbazole)" RELATED [ChEBI:] synonym: "poly(9H-carbazole-3,6-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53592 [Term] id: CHEBI:60510 name: poly(carbazole-3,6-diyl) polymer def: "A poly(3,6-carbazole) polymer, composed of poly(carbazole-3,6-diyl) macromolecules." [] synonym: "poly(carbazole-3,6-diyl)" RELATED [ChEBI:] is_a: CHEBI:60509 relationship: has_part CHEBI:53593 [Term] id: CHEBI:60509 name: poly(3,6-carbazole) polymer def: "A polycarbazole polymer, composed of poly(3,6-carbazole) macromolecules." [] synonym: "poly(3,6-carbazole)s" RELATED [ChEBI:] synonym: "poly(3,6-carbazole)" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53592 [Term] id: CHEBI:53594 name: poly(2,7-carbazole) macromolecule def: "A macromolecule composed of repeating 2,7-linked substituted or unsubstituted carbazole units." [] synonym: "poly(2,7-carbazole)s" RELATED [ChEBI:] synonym: "poly(2,7-carbazole)" RELATED [ChEBI:] is_a: CHEBI:53591 [Term] id: CHEBI:53595 name: poly(carbazole-2,7-diyl) macromolecule def: "A macromolecule composed of repeating 2,7-linked carbazole units." [] synonym: "poly(9H-carbazole-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(carbazole-2,7-diyl)" RELATED [ChEBI:] synonym: "poly(2,7-carbazole)" RELATED [ChEBI:] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53594 [Term] id: CHEBI:60517 name: poly(carbazole-2,7-diyl) polymer def: "A poly(2,7-carbazole) polymer, composed of poly(carbazole-2,7-diyl) macromolecules." [] synonym: "poly(carbazole-2,7-diyl)" RELATED [ChEBI:] is_a: CHEBI:60516 relationship: has_part CHEBI:53595 [Term] id: CHEBI:60516 name: poly(2,7-carbazole) polymer def: "A polycarbazole polymer, composed of poly(2,7-carbazole) macromolecules." [] synonym: "poly(2,7-carbazole)s" RELATED [ChEBI:] synonym: "poly(2,7-carbazole)" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53594 [Term] id: CHEBI:53596 name: poly(1,8-carbazole) macromolecule def: "A macromolecule composed of repeating 1,8-linked substituted or unsubstituted carbazole units." [] synonym: "poly(1,8-carbazole)s" RELATED [ChEBI:] synonym: "1,8-polycarbazoles" RELATED [SUBMITTER:] synonym: "poly(1,8-carbazole)" RELATED [ChEBI:] is_a: CHEBI:53591 [Term] id: CHEBI:53597 name: poly(carbazole-1,8-diyl) macromolecule def: "A macromolecule composed of repeating 1,8-linked carbazole units." [] synonym: "poly(carbazole-1,8-diyl)" RELATED [ChEBI:] synonym: "poly(9H-carbazole-1,8-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-polycarbazole" RELATED [SUBMITTER:] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53596 [Term] id: CHEBI:60511 name: poly(carbazole-1,8-diyl) polymer def: "A poly(1,8-carbazole) polymer, composed of poly(carbazole-1,8-diyl) macromolcules." [] synonym: "poly(carbazole-1,8-diyl)" RELATED [ChEBI:] is_a: CHEBI:60508 relationship: has_part CHEBI:53597 [Term] id: CHEBI:60508 name: poly(1,8-carbazole) polymer def: "A polycarbazole polymer, composed of poly(1,8-carbazole) macromolecules." [] synonym: "poly(1,8-carbazole)s" RELATED [ChEBI:] synonym: "poly(1,8-carbazole)" RELATED [ChEBI:] synonym: "1,8-polycarbazoles" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53596 [Term] id: CHEBI:53598 name: poly(3,9-carbazole) macromolecule def: "A macromolecule composed of repeating 3,9-linked substituted or unsubstituted carbazole units." [] synonym: "poly(3,9-carbazole)s" RELATED [ChEBI:] synonym: "poly(3,9-carbazole)" RELATED [ChEBI:] synonym: "3,9-polycarbazoles" RELATED [SUBMITTER:] is_a: CHEBI:53591 [Term] id: CHEBI:60513 name: poly(3,9-carbazole) polymer def: "A polycarbazole polymer, composed of poly(3,9-carbazole) macromolecules." [] synonym: "poly(3,9-carbazole)s" RELATED [ChEBI:] synonym: "poly(3,9-carbazole)" RELATED [ChEBI:] synonym: "3,9-polycarbazoles" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53598 [Term] id: CHEBI:53599 name: poly(2,9-carbazole) macromolecule def: "A macromolecule composed of repeating 2,9-linked substituted or unsubstituted carbazole units." [] synonym: "poly(2,9-carbazole)s" RELATED [ChEBI:] synonym: "2,9-polycarbazoles" RELATED [SUBMITTER:] synonym: "poly(2,9-carbazole)" RELATED [ChEBI:] is_a: CHEBI:53591 [Term] id: CHEBI:60507 name: poly(2,9-carbazole) polymer def: "A polycarbazole polymer, composed of poly(2,9-carbazole)macromolecules." [] synonym: "poly(2,9-carbazole)s" RELATED [ChEBI:] synonym: "poly(2,9-carbazole)" RELATED [ChEBI:] synonym: "2,9-polycarbazoles" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53599 [Term] id: CHEBI:53601 name: poly(indolo[3,2-b]carbazole) macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted indolo[3,2-b]carbazole units." [] synonym: "poly(indolo[3,2-b]carbazole)" RELATED [ChEBI:] synonym: "polyindolo[3,2-b]carbazoles" RELATED [SUBMITTER:] synonym: "poly(indolo[3,2-b]carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 [Term] id: CHEBI:60512 name: poly(indolo[3,2-b]carbazole) polymer def: "A polycarbazole polymer, composed of poly(indolo[3,2-b]carbazole)macromolecules." [] synonym: "poly(indolo[3,2-b]carbazole)" RELATED [ChEBI:] synonym: "polyindolo[3,2-b]carbazole" RELATED [ChEBI:] synonym: "poly(indolo[3,2-b]carbazole)s" RELATED [ChEBI:] is_a: CHEBI:60506 relationship: has_part CHEBI:53601 [Term] id: CHEBI:60506 name: polycarbazole polymer def: "A homopolymer, composed of polycarbazole macromolecules." [] synonym: "poly(carbazole)s" RELATED [ChEBI:] synonym: "polycarbazoles" RELATED [ChEBI:] synonym: "polycarbazole" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53591 [Term] id: CHEBI:53567 name: poly(divinylbenzene) macromolecule def: "A macromolecule composed of repeating phenylenediethylene units." [] synonym: "PDVB" RELATED [SUBMITTER:] synonym: "polydivinylbenzene" RELATED [SUBMITTER:] synonym: "poly(divinylbenzene)" RELATED [ChEBI:] xref: Beilstein:10241600 "Beilstein Registry Number" xref: Beilstein:10241599 "Beilstein Registry Number" xref: Beilstein:10241601 "Beilstein Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:53568 name: poly(p-divinylbenzene) macromolecule def: "A macromolecule composed of repeating p-phenylenediethylene units." [] synonym: "poly(1,4-divinylbenzene)" RELATED [SUBMITTER:] synonym: "poly(para-divinylbenzene)" RELATED [SUBMITTER:] synonym: "poly(p-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(1,4-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11140986 "Beilstein Registry Number" is_a: CHEBI:53567 [Term] id: CHEBI:60155 name: poly(p-divinylbenzene) polymer def: "Poly(p-divinylbenzene) polymer is a poly(divinylbenzene) polymer, composed of poly(p-divinylbenzene) macromolecules." [] synonym: "poly(p-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(1,4-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(para-divinylbenzene)" RELATED [ChEBI:] is_a: CHEBI:60148 relationship: has_part CHEBI:53568 [Term] id: CHEBI:53569 name: poly(o-divinylbenzene) macromolecule def: "A macromolecule composed of repeating o-phenylenediethylene units." [] synonym: "poly(o-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(ortho-divinylbenzene)" RELATED [SUBMITTER:] synonym: "Poly(divinylbenzene)" RELATED [ChemIDplus:] synonym: "poly(1,2-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(1,2-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-69-4 "CAS Registry Number" is_a: CHEBI:53567 [Term] id: CHEBI:60157 name: poly(o-divinylbenzene) polymer is_a: CHEBI:60148 relationship: has_part CHEBI:53569 [Term] id: CHEBI:53570 name: poly(m-divinylbenzene) macromolecule def: "A macromolecule composed of repeating m-phenylenediethylene units." [] synonym: "poly(m-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(1,3-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(meta-divinylbenzene)" RELATED [SUBMITTER:] synonym: "poly(1,3-divinylbenzene)" RELATED [ChEBI:] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10521968 "Beilstein Registry Number" is_a: CHEBI:53567 [Term] id: CHEBI:60154 name: poly(m-divinylbenzene) polymer def: "Poly(m-divinylbenzene) polymer is a poly(divinylbenzene)polymer, composed of poly(m-divinylbenzene) macromolecules." [] synonym: "poly(meta-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(m-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(1,3-divinylbenzene)" RELATED [ChEBI:] is_a: CHEBI:60148 relationship: has_part CHEBI:53570 [Term] id: CHEBI:60148 name: poly(divinylbenzene) polymer def: "Poly(divinylbenzene) polymer is a homopolymer, composed of poly(divinylbenzene) macromolecules." [] synonym: "polydivinylbenzene" RELATED [ChEBI:] synonym: "PDVB" RELATED [ChEBI:] synonym: "poly(divinylbenzene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53567 [Term] id: CHEBI:53573 name: poly[B-(methylamino)borazine] macromolecule def: "A macromolecule composed of repeating (methylimino)[6-(methylamino)borazine-2,4-diyl]units." [] synonym: "polyMAB" RELATED [SUBMITTER:] synonym: "poly[B-(methylamino)borazine]" RELATED [ChEBI:] synonym: "poly{(methylimino)[6-(methylamino)borazine-2,4-diyl]}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C2H10B3N5)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60145 name: poly[B-(methylamino)borazine] polymer def: "Poly[B-(methylamino)borazine] polymer is a homopolymer, composed of poly[B-(methylamino)borazine] macromolecules." [] synonym: "poly[B-(methylamino)borazine]" RELATED [ChEBI:] synonym: "polyMAB" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53573 [Term] id: CHEBI:53672 name: poly(2,7-carbozolene vinylene) macromolecule def: "A macromolecule composed of repeating 2,7-diethenyl-9H-carbazole units." [] synonym: "poly(2,7-carbozolene vinylene)" RELATED [ChEBI:] synonym: "(C16H11N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60140 name: poly(2,7-carbozolene vinylene) polymer def: "Poly(2,7-carbozolene vinylene) polymer is a homopolymer, composed of poly(2,7-carbozolene vinylene) macromolecules." [] synonym: "poly(2,7-carbozolene vinylene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53672 [Term] id: CHEBI:53707 name: polyisocyanide macromolecule def: "A polymer macromolecule composed of repeating substituted or unsubstituted methanimine units." [] synonym: "poly(isocyanide)s" RELATED [SUBMITTER:] synonym: "polyisocyanides" RELATED [SUBMITTER:] synonym: "polyisocyanide" RELATED [ChEBI:] synonym: "(CNR)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:53708 name: poly(isocyanide) macromolecule def: "A macromolecule composed of repeating methanimine units." [] synonym: "poly(isocyanide)" RELATED [ChEBI:] synonym: "(CHN)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11044375 "Beilstein Registry Number" xref: Beilstein:11044376 "Beilstein Registry Number" is_a: CHEBI:53707 [Term] id: CHEBI:60139 name: poly(isocyanide) polymer def: "Poly(isocyanide) polymer is a homopolymer, composed of poly(isocyanide) macromolecules." [] synonym: "poly(isocyanide)" RELATED [ChEBI:] is_a: CHEBI:60135 relationship: has_part CHEBI:53708 [Term] id: CHEBI:53714 name: poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecule def: "A macromolecule composed of repeating methyl (2S)-2-[(2S)-2-(methylideneamino)propanamido]propanoate units." [] synonym: "LL-PIAA" RELATED [SUBMITTER:] synonym: "poly(L-isocyanolalanyl-L-alanine methyl ester)" RELATED [ChEBI:] synonym: "(C8H12N2O3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53707 [Term] id: CHEBI:60137 name: poly(L-isocyanolalanyl-L-alanine methyl ester) polymer def: "Poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecule is a homopolymer, composed of poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecules." [] synonym: "LL-PIA" RELATED [ChEBI:] synonym: "poly(L-isocyanolalanyl-L-alanine methyl ester)" RELATED [ChEBI:] is_a: CHEBI:60135 relationship: has_part CHEBI:53714 [Term] id: CHEBI:60135 name: polyisocyanide polymer def: "Polyisocyanide polymer is a homopolymer, composed of polyisocyanide macromolecules." [] synonym: "polyisocyanide polymers" RELATED [ChEBI:] synonym: "polyisocyanide" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53707 [Term] id: CHEBI:53724 name: poly(chloroprene) macromolecule def: "A macromolecule composed of repeating (2Z)-2-chlorobut-2-ene-1,4-diyl units." [] synonym: "Poly(2-chlorobutadiene)" RELATED [ChemIDplus:] synonym: "neoprene" RELATED [SUBMITTER:] synonym: "1,4-cis-Poly(chloropene)" RELATED [ChemIDplus:] synonym: "poly[(2Z)-2-chlorobut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-chloro-1,3-butadiene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polychloroprene" RELATED [SUBMITTER:] synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChemIDplus:] synonym: "trans-1,4-Polychloroprene" RELATED [ChemIDplus:] synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChemIDplus:] synonym: "poly(chloroprene)" RELATED [ChEBI:] synonym: "(C4H5Cl)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9010-98-4 "CAS Registry Number" is_a: CHEBI:37997 [Term] id: CHEBI:60505 name: poly(chloroprene) polymer def: "A homopolymer composed of poly(chloroprene) macromolecules." [] synonym: "neoprene" RELATED [ChEBI:] synonym: "trans-1,4-Polychloroprene" RELATED [ChEBI:] synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChEBI:] synonym: "Poly(2-chlorobutadiene)" RELATED [ChEBI:] synonym: "polychloroprene" RELATED [ChEBI:] synonym: "1,4-cis-Poly(chloropene)" RELATED [ChEBI:] synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChEBI:] synonym: "poly(chloroprene)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53724 [Term] id: CHEBI:55315 name: poly(N,N'-methylenebisacrylamide) macromolecule def: "A macromolecule composed of N-(propanamidomethyl)propanamide units." [] synonym: "poly[(1-oxopropane-1,3-diyl)iminomethanediylimino(1-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N,N'-methylenebisacrylamide)" RELATED [ChEBI:] synonym: "polyMBA" RELATED [SUBMITTER:] synonym: "PMBA" RELATED [SUBMITTER:] synonym: "C7H12N2O2" RELATED FORMULA [ChEBI:] synonym: "(C7H12N2O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 [Term] id: CHEBI:60036 name: poly(N,N'-methylenebisacrylamide) polymer def: "Poly(N,N'-methylenebisacrylamide) polymer is a homopolymer, composed of poly(N,N'-methylenebisacrylamide) macromolecules." [] synonym: "poly(N,N'-methylenebisacrylamide)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:55315 [Term] id: CHEBI:60029 name: homopolymer def: "A homopolymer is a polymer composed of macromolecules, all of which are derived from one species of monomer." [] synonym: "Homopolymer" EXACT [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:37997 [Term] id: CHEBI:60882 name: poly(acrylamide) polymer def: "A polyacrylamide polymer, composed of poly(acrylamide) macromolecules." [] synonym: "Polyacrylamid" RELATED [ChEBI:] synonym: "poly(acrylamide)" RELATED [ChEBI:] synonym: "Polyakrylamid" RELATED [ChEBI:] synonym: "acrylamide polymer" RELATED [ChEBI:] synonym: "PAAm" RELATED [ChEBI:] synonym: "poly(2-propenamide)" RELATED [ChEBI:] synonym: "PAM" RELATED [ChEBI:] synonym: "acrylamide homopolymer" RELATED [ChEBI:] is_a: CHEBI:60766 relationship: has_part CHEBI:51135 is_a: CHEBI:60029 [Term] id: CHEBI:60883 name: poly(N-isopropylacrylamide) polymer def: "A poly(acrylamide) polymer, composed of poly(N-isopropylacrylamide) macromolecules." [] synonym: "Poly-N-isopropylacrylamide" RELATED [ChEBI:] synonym: "PNIPAM" RELATED [ChEBI:] synonym: "poly(NIPAM)" RELATED [ChEBI:] synonym: "PNIPAAm" RELATED [ChEBI:] synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" RELATED [ChEBI:] synonym: "poly(N-isopropylacrylamide)" RELATED [ChEBI:] synonym: "poly(N-isopropyl-acrylamide)" RELATED [ChEBI:] is_a: CHEBI:60882 is_a: CHEBI:60029 relationship: has_part CHEBI:53234 [Term] id: CHEBI:60884 name: poly(N-n-propylacrylamide) polymer def: "A polyacrylamide polymer, composed of poly(N-n-propylacrylamide) macromolecules." [] synonym: "poly(N-n-propylacrylamide)" RELATED [ChEBI:] synonym: "PNNPAM" RELATED [ChEBI:] is_a: CHEBI:60766 is_a: CHEBI:60029 relationship: has_part CHEBI:53301 [Term] id: CHEBI:60891 name: poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] polymer def: "A polyacrylamide polymer, composed of poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] macromolecules." [] synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [ChEBI:] synonym: "PAMPSA" RELATED [ChEBI:] synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" RELATED [ChEBI:] synonym: "Polyacrylamidomethylpropane sulfonic acid" RELATED [ChEBI:] is_a: CHEBI:60766 is_a: CHEBI:60029 relationship: has_part CHEBI:53300 [Term] id: CHEBI:60896 name: poly(hexafluorobutyl methacrylamide) polymer def: "A polyacrylamide polymer, composed of poly(hexafluorobutyl methacrylamide) macromolecules." [] synonym: "PHFBMA" RELATED [ChEBI:] synonym: "poly(hexafluorobutyl methacrylamide)" RELATED [ChEBI:] synonym: "poly(hexafluorobutylmethacrylamide)" RELATED [ChEBI:] synonym: "polyhexafluorobutyl methacrylamide" RELATED [ChEBI:] is_a: CHEBI:60766 is_a: CHEBI:60029 relationship: has_part CHEBI:53381 [Term] id: CHEBI:61178 name: poly[2-(methacryloxy)ethyl phosphorylcholine] polymer def: "A acrylic polymer, composed of poly[2-(methacryloxy)ethyl phosphorylcholine] macromolecules." [] synonym: "PMPC" RELATED [ChEBI:] synonym: "poly(PMPC)" RELATED [ChEBI:] synonym: "polyPMPC" RELATED [ChEBI:] synonym: "poly(2-methacryloxyethyl phosphorylcholine)" RELATED [ChEBI:] synonym: "poly[2-(methacryloxy)ethyl phosphorylcholine]" RELATED [ChEBI:] is_a: CHEBI:60746 is_a: CHEBI:60029 relationship: has_part CHEBI:53402 is_a: CHEBI:60164 [Term] id: CHEBI:61181 name: d3-PMMA polymer def: "A deuterated poly(methyl methacrylate) polymer, composed of d3-PMMA macromolecules." [] synonym: "d3-PMMA" RELATED [ChEBI:] is_a: CHEBI:61180 is_a: CHEBI:60029 relationship: has_part CHEBI:53739 [Term] id: CHEBI:61182 name: d5-PMMA polymer def: "A deuterated poly(methyl methacrylate) polymer, composed of d5-PMMA macromolecules." [] synonym: "d5-PMMA" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:61180 relationship: has_part CHEBI:53738 [Term] id: CHEBI:61183 name: d8-PMMA polymer def: "A poly(methyl methacrylate) polymer, composed of d8-PMMA macromolecules." [] synonym: "d8-PMMA" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:61180 relationship: has_part CHEBI:53737 [Term] id: CHEBI:61184 name: poly(N,N-dimethylacrylamide) polymer def: "An acrylic polymer, composed of poly(N,N-dimethylacrylamide) macromolecules." [] synonym: "PDMAM" RELATED [ChEBI:] synonym: "poly(N,N-dimethyl acrylamide)" RELATED [ChEBI:] synonym: "poly(N,N-dimethylacrylamide)" RELATED [ChEBI:] is_a: CHEBI:60746 is_a: CHEBI:60029 relationship: has_part CHEBI:53585 [Term] id: CHEBI:61223 name: poly(N,N-diethylacrylamide) polymer def: "An acrylic polymer, composed of poly(N,N-diethylacrylamide) macromolecules." [] synonym: "poly(N,N-diethyl acrylamide)" RELATED [ChEBI:] synonym: "PDEAm" RELATED [ChEBI:] synonym: "polyDEAAm" RELATED [ChEBI:] synonym: "PDEAAm" RELATED [ChEBI:] synonym: "poly(N,N-diethylacrylamide)" RELATED [ChEBI:] synonym: "polyDEAm" RELATED [ChEBI:] is_a: CHEBI:60746 is_a: CHEBI:60029 relationship: has_part CHEBI:53584 [Term] id: CHEBI:61239 name: poly(butyl 2-cyanoacrylate) polymer def: "An acrylic polymer, composed of poly(butyl 2-cyanoacrylate) macromolecules." [] synonym: "poly(butylcyanoacrylate)" RELATED [ChEBI:] synonym: "PBCA" RELATED [ChEBI:] synonym: "poly(butyl cyanoacrylate)" RELATED [ChEBI:] synonym: "poly(butyl 2-cyanoacrylate)" RELATED [ChEBI:] synonym: "polybutylcyanoacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53497 [Term] id: CHEBI:61241 name: poly(spiropyran methacrylate) polymer def: "An acrylic polymer, composed of poly(spiropyran methacrylate) macromolecules." [] synonym: "poly(spiropyran methacrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53625 [Term] id: CHEBI:61242 name: poly[N-2-(hydroxypropyl) methacrylamide] polymer def: "An acrylic polymer, composed of poly[N-2-(hydroxypropyl) methacrylamide] macromolecules." [] synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" RELATED [ChEBI:] synonym: "Duxon" RELATED [ChEBI:] synonym: "poly[N-2-(hydroxypropyl) methacrylamide]" RELATED [ChEBI:] synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" RELATED [ChEBI:] synonym: "poly[N-2-(hydroxypropyl)methacrylamide]" RELATED [ChEBI:] synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53583 is_a: CHEBI:60746 [Term] id: CHEBI:61244 name: poly(glycerol 1-O-monomethacrylate) polymer def: "An acrylic polymer, composed of poly(glycerol 1-O-monomethacrylate) macromolecules." [] synonym: "poly(glycerol monomethacrylate)" RELATED [ChEBI:] synonym: "PGMA" RELATED [ChEBI:] synonym: "polyglycerol monomethacrylate" RELATED [ChEBI:] synonym: "Polyglycerylmethacrylate" RELATED [ChEBI:] synonym: "poly(glycerolmonomethacrylate)" RELATED [ChEBI:] synonym: "poly(glycerol 1-O-monomethacrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53377 [Term] id: CHEBI:61245 name: poly(ethoxyethyl acrylate) polymer def: "An acrylic polymer, composed of poly(ethoxyethyl acrylate) macromolecules." [] synonym: "poly(ethoxyethyl acrylate)" RELATED [ChEBI:] synonym: "poly(ethoxyethylacrylate)" RELATED [ChEBI:] synonym: "polyethoxyethyl acrylate" RELATED [ChEBI:] synonym: "PEEA" RELATED [ChEBI:] synonym: "polyethoxyethylacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53361 [Term] id: CHEBI:61256 name: poly(2-ethoxyethyl acrylate) polymer def: "A poly(ethoxy ethylacrylate) polymer, composed of poly(2-ethoxyethyl acrylate) macromolecules." [] synonym: "poly(2-ethoxyethylacrylate)" RELATED [ChEBI:] synonym: "poly(2-ethoxyethyl acrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:61245 relationship: has_part CHEBI:53363 [Term] id: CHEBI:61257 name: poly(1-ethoxyethyl acrylate) polymer def: "A poly(ethoxyethyl acrylate) polymer, composed of poly(1-ethoxyethyl acrylate) macromolecules." [] synonym: "poly(1-ethoxyethylacrylate)" RELATED [ChEBI:] synonym: "poly(1-ethoxyethyl acrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:61245 relationship: has_part CHEBI:53362 [Term] id: CHEBI:61259 name: poly(2-ethylhexyl methacrylate) polymer def: "An acrylic polymer, composed of poly(2-ethylhexyl methacrylate) macromolecules." [] synonym: "poly(2-ethylhexyl methacrylate)" RELATED [ChEBI:] synonym: "poly(hexylethylmethacrylate)" RELATED [ChEBI:] synonym: "PHEMA" RELATED [ChEBI:] synonym: "polyhexyl ethyl methacrylate" RELATED [ChEBI:] synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" RELATED [ChEBI:] synonym: "poly(hexyl ethylmethacrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53382 [Term] id: CHEBI:61260 name: poly[2-(dimethylamino)ethyl methacrylate] polymer def: "An acrylic polymer, composed of poly[2-(dimethylamino)ethyl methacrylate] macromolecules." [] synonym: "poly[2-(dimethylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly(2-(dimethylamino)ethyl methacrylate)" RELATED [ChEBI:] synonym: "PDMAEMA" RELATED [ChEBI:] synonym: "poly[2-(dimethylamino)ethylmethacrylate]" RELATED [ChEBI:] synonym: "poly(2-(dimethylamino)ethylmethacrylate)" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53346 [Term] id: CHEBI:61353 name: poly[2-(diisopropylamino)ethyl methacrylate] polymer def: "An acrylic polymer, composed of poly[2-(diisopropylamino)ethyl methacrylate] macromolecules." [] synonym: "poly[2-(diisopropylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "PDPA" RELATED [ChEBI:] synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" RELATED [ChEBI:] synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" RELATED [ChEBI:] synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" RELATED [ChEBI:] is_a: CHEBI:60746 is_a: CHEBI:60029 relationship: has_part CHEBI:53345 [Term] id: CHEBI:61354 name: poly[2-(diethylamino)ethyl methacrylate] polymer def: "An acrylic polymer, composed of poly[2-(diethylamino)ethyl methacrylate] macromolecules." [] synonym: "poly(2-(diethylamino)ethyl methacrylate)" RELATED [ChEBI:] synonym: "poly[2-(diethylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "PDEAEMA" RELATED [ChEBI:] synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53343 [Term] id: CHEBI:61358 name: poly(N-acryloxysuccinimide) polymer def: "An acryilic polymer, composed of poly(N-acryloxysuccinimide) macromolecules." [] synonym: "polyNAS" RELATED [ChEBI:] synonym: "poly(N-acryloxy succinimide)" RELATED [ChEBI:] synonym: "poly(N-acryloxysuccinimide)" RELATED [ChEBI:] synonym: "PNASI" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53298 [Term] id: CHEBI:61361 name: poly(butyl methacrylate) polymer is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53321 [Term] id: CHEBI:61363 name: poly(butyl acrylate) polymer def: "An acrylic polymer, composed of poly(butyl acrylate) macromolecules." [] synonym: "poly(butyl acrylate)" RELATED [ChEBI:] synonym: "2-Propenoic acid, butyl ester, homopolymer" RELATED [ChEBI:] synonym: "poly(nBA)" RELATED [ChEBI:] synonym: "polybutyl acrylate" RELATED [ChEBI:] synonym: "poly(butylacrylate)" RELATED [ChEBI:] synonym: "polybutylacrylate" RELATED [ChEBI:] synonym: "P(nBA)" RELATED [ChEBI:] synonym: "poly(n-butyl acrylate)" RELATED [ChEBI:] synonym: "Poly(butyl acrylate)" RELATED [ChEBI:] synonym: "Butyl acrylate homopolymer" RELATED [ChEBI:] synonym: "PBA" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53317 [Term] id: CHEBI:61364 name: poly[2-(acetoacetoxy)ethyl methacrylate] polymer def: "An acrylic polymer, composed of poly[2-(acetoacetoxy)ethyl methacrylate] macromolecules." [] synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" RELATED [ChEBI:] synonym: "poly[2-(acetoacetoxy)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly-aaem" RELATED [ChEBI:] synonym: "poly(acetoacetoxyethyl methacrylate)" RELATED [ChEBI:] synonym: "poly(aaem)" RELATED [ChEBI:] synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" RELATED [ChEBI:] synonym: "PAEMA" RELATED [ChEBI:] synonym: "PAAEM" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53299 [Term] id: CHEBI:61369 name: poly(methyl methacrylate) polymer def: "An acrylic polymer, composed of poly(methyl methacrylate) macromolecules." [] synonym: "Methyl methacrylate homopolymer" RELATED [ChEBI:] synonym: "PMMA" RELATED [ChEBI:] synonym: "poly(methyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "Methyl methacrylate polymer" RELATED [ChEBI:] synonym: "Methyl methacrylate resin" RELATED [ChEBI:] synonym: "Methacrylic acid methyl ester polymers" RELATED [ChEBI:] synonym: "poly(methylmethacrylate)" RELATED [ChEBI:] synonym: "Polymethyl methacrylate" RELATED [ChEBI:] synonym: "polymethyl-methacrylate" RELATED [ChEBI:] synonym: "poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "Plexiglas" RELATED [ChEBI:] synonym: "Poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" RELATED [ChEBI:] synonym: "poly(methyl-methacrylate)" RELATED [ChEBI:] synonym: "polymethylmethacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53205 [Term] id: CHEBI:61370 name: poly(stearyl methacrylate) polymer def: "An acrylic polymer, composed of poly(stearyl methacrylate) macromolecules." [] synonym: "poly(stearylmethacrylate)" RELATED [ChEBI:] synonym: "PSMA" RELATED [ChEBI:] synonym: "poly(stearyl methacrylate)" RELATED [ChEBI:] synonym: "polystearylmethacrylate" RELATED [ChEBI:] synonym: "polystearyl methacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53287 [Term] id: CHEBI:61371 name: poly(ethyl methacrylate) polymer def: "An acrylic polymer, composed of poly(ethyl methacrylate) macromolecules." [] synonym: "poly(ethyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "PEMA" RELATED [ChEBI:] synonym: "poly(ethyl-methacrylate)" RELATED [ChEBI:] synonym: "poly(ethyl methacrylate)" RELATED [ChEBI:] synonym: "polyethyl methacrylate" RELATED [ChEBI:] synonym: "PEM" RELATED [ChEBI:] synonym: "polyethylmethacrylate" RELATED [ChEBI:] synonym: "Ethyl 2-methyl-2-propenoate homopolymer" RELATED [ChEBI:] synonym: "Poly(ethylmethacrylate)" RELATED [ChEBI:] synonym: "polyethyl-methacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53221 [Term] id: CHEBI:61372 name: poly(acrylic acid) polymer def: "An acrylic polymer, composed of poly(acrylic acid) macromolecules." [] synonym: "PAA" RELATED [ChEBI:] synonym: "poly(acrylic acid)" RELATED [ChEBI:] synonym: "Polyakrylsaeure" RELATED [ChEBI:] synonym: "Polyacrylsaeure" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:51133 [Term] id: CHEBI:53780 name: poly(methyl acrylate) macromolecule def: "An acrylate macromolecule composed of repeating methoxycarbonylethylene units." [] synonym: "Polymethyl acrylate" RELATED [ChemIDplus:] synonym: "PMA" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)" RELATED [ChEBI:] synonym: "Methyl acrylate homopolymer" RELATED [ChemIDplus:] synonym: "Methyl 2-propenoate homopolymer" RELATED [ChemIDplus:] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8538134 "Beilstein Registry Number" xref: Beilstein:10654048 "Beilstein Registry Number" xref: Beilstein:10521421 "Beilstein Registry Number" xref: ChemIDplus:9003-21-8 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-21-8 "CAS Registry Number" is_a: CHEBI:51134 is_a: CHEBI:37997 [Term] id: CHEBI:60755 name: poly(methyl acrylate) polymer def: "An acrylic polymer, composed of poly(methyl acrylate) macromolecules." [] synonym: "PMA" RELATED [ChEBI:] synonym: "poly(methyl acrylate)" RELATED [ChEBI:] synonym: "Methyl acrylate homopolymer" RELATED [ChEBI:] synonym: "Methyl 2-propenoate homopolymer" RELATED [ChEBI:] synonym: "Polymethyl acrylate" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53780 [Term] id: CHEBI:53671 name: poly(glycidyl methacrylate) macromolecule def: "An acrylate macromolecule composed of repeating 1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene units." [] synonym: "Polyglycidyl methacrylate" RELATED [ChemIDplus:] synonym: "poly(glycidyl methacrylate)" RELATED [ChEBI:] synonym: "poly(oxiran-2-ylmethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C9H16O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9474561 "Beilstein Registry Number" xref: ChemIDplus:25067-05-4 "CAS Registry Number" xref: NIST Chemistry WebBook:25067-05-4 "CAS Registry Number" is_a: CHEBI:51134 is_a: CHEBI:37997 [Term] id: CHEBI:60756 name: poly(glycidyl methacrylate) polymer def: "An acrylic polymer, composed of poly(glycidyl methacrylate) macromolecules." [] synonym: "poly(glycidyl methacrylate)" RELATED [ChEBI:] synonym: "Polyglycidyl methacrylate" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53671 [Term] id: CHEBI:53566 name: poly[2-(2-methoxyethoxy)ethyl methacrylate] macromolecule def: "An acrylate macromolecule, composed of repeating 2-(2-methoxyethoxy)ethyl 2-methylpropanoate units." [] synonym: "poly[di(ethylene glycol)methylether methacrylate]" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly(DEGMA)" RELATED [SUBMITTER:] synonym: "polyDEGMA" RELATED [SUBMITTER:] synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" RELATED [SUBMITTER:] synonym: "(C9H16O4)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 is_a: CHEBI:37997 [Term] id: CHEBI:60757 name: poly[2-(2-methoxyethoxy)ethyl methacrylate] polymer def: "An acrylic polymer, composed of poly[2-(2-methoxyethoxy)ethyl methacrylate] macromolecules." [] synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" RELATED [ChEBI:] synonym: "polyDEGMA" RELATED [ChEBI:] synonym: "poly(DEGMA)" RELATED [ChEBI:] synonym: "poly[di(ethylene glycol)methylether methacrylate]" RELATED [ChEBI:] synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53566 [Term] id: CHEBI:53537 name: poly(2-hydroxyethyl methacrylate) macromolecule def: "An acrylate macromolecule, composed of repeating 2-hydroxyethyl 2-methylpropanoate units." [] synonym: "Polyhydroxyethyl methacrylate" RELATED [ChemIDplus:] synonym: "poly(2-hydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-hydroxyethyl methacrylate)" RELATED [ChEBI:] synonym: "PHEMA" RELATED [ChemIDplus:] synonym: "poly{1-[(2-hydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly-HEMA" RELATED [ChemIDplus:] synonym: "Polyglycol methacrylate" RELATED [ChemIDplus:] synonym: "(C6H10O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8192026 "Beilstein Registry Number" xref: ChemIDplus:25249-16-5 "CAS Registry Number" xref: Beilstein:9613889 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25249-16-5 "CAS Registry Number" is_a: CHEBI:51134 is_a: CHEBI:37997 [Term] id: CHEBI:60758 name: poly(2-hydroxyethyl methacrylate) polymer def: "An acrylic polymer, composed of poly(2-hydroxyethyl methacrylate) macromolecules." [] synonym: "PHEMA" RELATED [ChEBI:] synonym: "poly(2-hydroxyethyl methacrylate)" RELATED [ChEBI:] synonym: "Poly-HEMA" RELATED [ChEBI:] synonym: "Polyglycol methacrylate" RELATED [ChEBI:] synonym: "Polyhydroxyethyl methacrylate" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53537 [Term] id: CHEBI:53410 name: poly(isobornyl acrylate) macromolecule def: "An acrylic macromolecule composed of repeating 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (isobornyl) propanoate units." [] synonym: "poly(isobornylacrylate)" RELATED [SUBMITTER:] synonym: "poly(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-{[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(isobornyl acrylate)" RELATED [ChEBI:] synonym: "polyisobornylacrylate" RELATED [SUBMITTER:] synonym: "PIBA" RELATED [SUBMITTER:] synonym: "polyisobornyl acrylate" RELATED [SUBMITTER:] synonym: "(C13H20O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 is_a: CHEBI:37997 [Term] id: CHEBI:60765 name: poly(isobornyl acrylate) polymer def: "An acrylic polymer, composed of poly(isobornyl acrylate) macromolecules." [] synonym: "poly(isobornyl acrylate)" RELATED [ChEBI:] synonym: "polyisobornylacrylate" RELATED [ChEBI:] synonym: "polyisobornyl acrylate" RELATED [ChEBI:] synonym: "poly(isobornylacrylate)" RELATED [ChEBI:] synonym: "PIBA" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53410 [Term] id: CHEBI:51026 name: macrocycle def: "A cyclic macromolecule." [] synonym: "Makrocyclen" RELATED [ChEBI:] synonym: "makrocyclische Verbindungen" RELATED [ChEBI:] synonym: "macrocycle" EXACT IUPAC_NAME [IUPAC:] synonym: "makrozyklische Verbindungen" RELATED [ChEBI:] synonym: "macrocycles" RELATED [ChEBI:] synonym: "Makrozyklen" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:51027 name: cavitand def: "A macrocycle that has a cavity large enough to accommodate other molecules." [] synonym: "cavitands" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51026 [Term] id: CHEBI:51335 name: macrocyclic molecular knot def: "A topologically-knotted macrocycle." [] is_a: CHEBI:51026 is_a: CHEBI:51331 [Term] id: CHEBI:51430 name: cucurbiturils def: "Compounds based on cucurbituril skeleton." [] synonym: "cucurbiturilos" RELATED [ChEBI:] synonym: "Cucurbiturile" RELATED [ChEBI:] synonym: "cucurbituriles" RELATED [ChEBI:] is_a: CHEBI:51026 [Term] id: CHEBI:51443 name: substituted cucurbituril is_a: CHEBI:51430 [Term] id: CHEBI:52898 name: azamacrocycle def: "A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." [] synonym: "aza-macrocycle" RELATED [SUBMITTER:] synonym: "aza macrocyclic compound" RELATED [SUBMITTER:] synonym: "azamacrocycles" RELATED [ChEBI:] synonym: "aza macrocycle" RELATED [SUBMITTER:] is_a: CHEBI:51026 [Term] id: CHEBI:52900 name: triazamacrocycle def: "A cyclic macromolecule containing three nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." [] synonym: "triaza macrocyclic compound" RELATED [SUBMITTER:] synonym: "triazamacrocycles" RELATED [ChEBI:] synonym: "triaza macrocycle" RELATED [SUBMITTER:] synonym: "tri-aza macrocycle" RELATED [SUBMITTER:] synonym: "triaza-macrocyclic compound" RELATED [SUBMITTER:] is_a: CHEBI:52898 [Term] id: CHEBI:59705 name: spherand def: "A macrocyclic ligand consisting of meta-bridged phenol groups. Spherands are complex cryptands, having an almost spherical structure, and are able to form complexes by enveloping the metal cations." [] synonym: "spherands" RELATED [ChEBI:] is_a: CHEBI:51026 [Term] id: CHEBI:51331 name: molecular knot synonym: "knotane" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:51338 name: dendrimer macromolecule def: "A highly branched macromolecule." [] synonym: "dendritic macromolecule" RELATED [ChEBI:] synonym: "dendron" RELATED [ChEBI:] synonym: "dendrimer" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61483 name: dendritic polymer def: "A polymer substance, composed of dendritic macromolecules." [] synonym: "dendrimer" RELATED [ChEBI:] synonym: "dendron polymer" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:51338 [Term] id: CHEBI:53194 name: polyaniline macromolecule def: "A macromolecule prepared from aniline or a substituted aniline." [] synonym: "polyanilines" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:53195 name: leucoemeraldine macromolecule def: "A macromolecule composed of aniline units connected by amine bonds." [] synonym: "leucoemeraldine" RELATED [ChEBI:] synonym: "(C6H6N)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10422130 "Beilstein Registry Number" xref: Beilstein:9039743 "Beilstein Registry Number" xref: Beilstein:9993665 "Beilstein Registry Number" xref: Beilstein:10422132 "Beilstein Registry Number" xref: Beilstein:11018435 "Beilstein Registry Number" xref: Beilstein:10422131 "Beilstein Registry Number" is_a: CHEBI:53194 [Term] id: CHEBI:61480 name: leucoemeraldine polymer def: "A polyaniline polymer, composed of leucoemeraldine macromolecules." [] synonym: "leucoemeraldine" RELATED [ChEBI:] is_a: CHEBI:61474 relationship: has_part CHEBI:53195 [Term] id: CHEBI:53196 name: pernigraniline macromolecule def: "A polyaniline macromolecule composed of aniline units connected by imine bonds." [] synonym: "pernigraniline" RELATED [ChEBI:] xref: Beilstein:10422128 "Beilstein Registry Number" xref: Beilstein:10653610 "Beilstein Registry Number" xref: Beilstein:10422127 "Beilstein Registry Number" xref: Beilstein:10422133 "Beilstein Registry Number" xref: Beilstein:8226899 "Beilstein Registry Number" xref: Beilstein:10422135 "Beilstein Registry Number" xref: Beilstein:9318608 "Beilstein Registry Number" xref: Beilstein:10422129 "Beilstein Registry Number" is_a: CHEBI:53194 [Term] id: CHEBI:61479 name: pernigraniline polymer def: "A polyaniline polymer, composed of polygraniline macromolecules." [] synonym: "polygraniline" RELATED [ChEBI:] is_a: CHEBI:61474 relationship: has_part CHEBI:53196 [Term] id: CHEBI:53198 name: poly(aniline) macromolecule def: "A macromolecule composed of repeating imino-1,4-phenylene units." [] synonym: "poly(aniline)" RELATED [ChEBI:] synonym: "PANI" RELATED [ChEBI:] synonym: "poly(aniline)" RELATED [NIST Chemistry WebBook:] synonym: "polyaniline" RELATED [ChEBI:] xref: Beilstein:8477004 "Beilstein Registry Number" xref: Beilstein:8473534 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25233-30-1 "CAS Registry Number" is_a: CHEBI:53194 [Term] id: CHEBI:61477 name: poly(aniline) polymer def: "A polyaniline polymer, composed of poly(aniline) macromolecules." [] synonym: "poly(aniline)" RELATED [ChEBI:] synonym: "PANI" RELATED [ChEBI:] synonym: "polyaniline" RELATED [ChEBI:] is_a: CHEBI:61474 relationship: has_part CHEBI:53198 [Term] id: CHEBI:53197 name: emeraldine macromolecule def: "A macromolecule composed of aniline units linked by alternating imine and amine bonds." [] synonym: "emeraldine base" RELATED [ChEBI:] synonym: "EB" RELATED [ChEBI:] synonym: "emeraldine" RELATED [ChEBI:] synonym: "emeraldine-base" RELATED [ChEBI:] xref: Beilstein:7348573 "Beilstein Registry Number" xref: Beilstein:8229914 "Beilstein Registry Number" xref: Beilstein:9385261 "Beilstein Registry Number" xref: Beilstein:9796827 "Beilstein Registry Number" xref: Beilstein:11050095 "Beilstein Registry Number" is_a: CHEBI:53194 [Term] id: CHEBI:61476 name: emeraldine polymer def: "A polyaniline polymer, composed of emeraldine macromolecules." [] synonym: "emeraldine base" RELATED [ChEBI:] synonym: "emeraldine" RELATED [ChEBI:] synonym: "emeraldine-base" RELATED [ChEBI:] is_a: CHEBI:61474 relationship: has_part CHEBI:53197 [Term] id: CHEBI:53723 name: poly(2-methoxyaniline-5-sulfonic acid) macromolecule def: "A macromolecule composed of repeating (2-methoxy-5-sulfo-1,4-phenylene)imino units." [] synonym: "poly(2-methoxyaniline-5-sulfonic acid)" RELATED [ChEBI:] synonym: "poly[(2-methoxy-5-sulfo-1,4-phenylene)imino]" EXACT IUPAC_NAME [IUPAC:] synonym: "PMAS" RELATED [SUBMITTER:] synonym: "(C7H7NO4S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9691970 "Beilstein Registry Number" is_a: CHEBI:53194 [Term] id: CHEBI:61475 name: poly(2-methoxyaniline-5-sulfonic acid) polymer def: "A polyaniline polymer, composed of poly(2-methoxyaniline-5-sulfonic acid) macromolecules." [] synonym: "poly(2-methoxyaniline-5-sulfonic acid)" RELATED [ChEBI:] synonym: "PMAS" RELATED [ChEBI:] is_a: CHEBI:61474 relationship: has_part CHEBI:53723 [Term] id: CHEBI:61474 name: polyaniline polymer def: "A polymer, composed of polyaniline macromolecules." [] synonym: "polyanilines" RELATED [ChEBI:] synonym: "polyaniline" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53194 [Term] id: CHEBI:53201 name: polycarbonate macromolecule def: "A macromolecule with functional groups linked by carbonate (-O-(C=O)-O-) groups." [] synonym: "polycarbonate" RELATED [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "poly(carbonate)" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:25037-45-0 "CAS Registry Number" xref: ChemIDplus:25766-59-0 "CAS Registry Number" xref: Beilstein:8192504 "Beilstein Registry Number" is_a: CHEBI:33839 [Term] id: CHEBI:53202 name: bisphenol A polycarbonate macromolecule def: "A macromolecule composed of bisphenol A units connected by carbonate (-O-(C=O)-O-) groups." [] synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" RELATED [ChemIDplus:] synonym: "Bisphenol A polycarbonate" RELATED [ChemIDplus:] synonym: "bisphenol A polycarbonate" RELATED [ChEBI:] synonym: "(C16H14O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8611127 "Beilstein Registry Number" is_a: CHEBI:53201 [Term] id: CHEBI:61434 name: bisphenol A polycarbonate polymer def: "A polycarbonate polymer, composed of bisphenol A polycarbonate macromolecules." [] synonym: "Bisphenol A polycarbonate" RELATED [ChEBI:] synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" RELATED [ChEBI:] is_a: CHEBI:61433 relationship: has_part CHEBI:53202 [Term] id: CHEBI:61433 name: polycarbonate polymer def: "A polymer, composed of polycarbonate macromolecules." [] synonym: "poly(carbonate)s" RELATED [ChEBI:] synonym: "polycarbonates" RELATED [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "poly(carbonate)" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53201 [Term] id: CHEBI:53232 name: polyimide macromolecule def: "A macromolecule composed of units connected by dicarboximide (-C(=O)-NR-C(=O)-) linkages, where R can be H or organyl." [] synonym: "polyimide" RELATED [ChEBI:] synonym: "polyimides" RELATED [ChEBI:] synonym: "PIs" RELATED [SUBMITTER:] synonym: "poly(imide)s" RELATED [SUBMITTER:] xref: Beilstein:10521859 "Beilstein Registry Number" is_a: CHEBI:33839 [Term] id: CHEBI:61484 name: polyimide polymer def: "A polymer, composed of polyimide macromolecules." [] synonym: "polyimide" RELATED [ChEBI:] synonym: "poly(imide)s" RELATED [ChEBI:] synonym: "polyimides" RELATED [ChEBI:] synonym: "poly(imide)" RELATED [ChEBI:] synonym: "PI" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53232 [Term] id: CHEBI:53309 name: polyanion macromolecule def: "A polymer carrying multiple negative charges." [] synonym: "polyanions" RELATED [SUBMITTER:] synonym: "polyanion" RELATED [ChEBI:] is_a: CHEBI:33839 is_a: CHEBI:53368 [Term] id: CHEBI:61469 name: polyanionic polymer def: "A polymer, composed of polyanion macromolecules." [] synonym: "polyanions" RELATED [ChEBI:] synonym: "polyanion" RELATED [ChEBI:] is_a: CHEBI:60027 is_a: CHEBI:60164 relationship: has_part CHEBI:53309 [Term] id: CHEBI:57652 name: chondroitin D-glucuronate anion def: "Anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." [] synonym: "chondroitin D-glucuronate OK" RELATED [UniProt:] synonym: "chondroitin D-glucuronate polyanion" RELATED [ChEBI:] synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:16137 is_a: CHEBI:61469 [Term] id: CHEBI:53364 name: polyarylene macromolecule def: "A macromolecule, composed exclusively of repeating arylene or heteroarylene units." [] synonym: "polyarylene" RELATED [ChEBI:] synonym: "poly(arene)" RELATED [SUBMITTER:] synonym: "poly(arene)s" RELATED [SUBMITTER:] synonym: "polyarylenes" RELATED [SUBMITTER:] synonym: "poly(arylene)" RELATED [SUBMITTER:] synonym: "polyarenes" RELATED [SUBMITTER:] synonym: "poly(arylene)s" RELATED [SUBMITTER:] synonym: "polyarene" RELATED [SUBMITTER:] is_a: CHEBI:33839 [Term] id: CHEBI:53365 name: polynaphthalene macromolecule def: "A macromolecule composed of repeating substituted or unsubstituted naphthalene units." [] synonym: "poly(naphthalene)s" RELATED [SUBMITTER:] synonym: "polynaphthalenes" RELATED [SUBMITTER:] synonym: "polynaphthalene" RELATED [ChEBI:] is_a: CHEBI:53364 [Term] id: CHEBI:53366 name: poly(naphthalene-1,4-diyl) macromolecule def: "A macromolecule composed of repeating naphthalene-1,4-diyl units." [] synonym: "poly(naphthalene-1,4-diyl)" RELATED [ChEBI:] synonym: "polynaphthalene-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:53365 [Term] id: CHEBI:61441 name: poly(naphthalene-1,4-diyl) polymer def: "A poly(naphthalene) polymer, composed of poly(naphthalene-1,4-diyl) macromolecules." [] synonym: "poly(naphthalene-1,4-diyl)" RELATED [ChEBI:] is_a: CHEBI:61439 relationship: has_part CHEBI:53366 [Term] id: CHEBI:61439 name: polynaphthalene polymer def: "A polyarylene polymer, composed of polynaphthalene macromolecules." [] synonym: "poly(naphthalene)s" RELATED [ChEBI:] synonym: "polynaphthalenes" RELATED [ChEBI:] synonym: "polynaphthalene" RELATED [ChEBI:] is_a: CHEBI:61435 relationship: has_part CHEBI:53365 [Term] id: CHEBI:55307 name: polyfuran macromolecule def: "A macromolecule composed of sigma-bonded furan or substituted furan rings." [] synonym: "poly(furan)s" RELATED [SUBMITTER:] synonym: "polyfurans" RELATED [SUBMITTER:] synonym: "polyfuran" RELATED [ChEBI:] synonym: "poly(furan)" RELATED [ChEBI:] is_a: CHEBI:53364 [Term] id: CHEBI:55308 name: poly(2,5-furan) macromolecule def: "A polyfuran macromolecule composed of unsubstituted furan rings linked at the 2 and 5 positions." [] synonym: "poly(furan)" RELATED [SUBMITTER:] synonym: "poly(furan-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2,5-furan)" RELATED [ChEBI:] synonym: "PFu" RELATED [SUBMITTER:] synonym: "C4H2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:55307 [Term] id: CHEBI:61438 name: poly(2,5-furan) polymer def: "A polyfuran polymer, composed of poly(2,5-furan) macromolecules." [] synonym: "PFu" RELATED [ChEBI:] synonym: "poly(2,5-furan)" RELATED [ChEBI:] synonym: "polyfuran" RELATED [ChEBI:] is_a: CHEBI:61436 relationship: has_part CHEBI:55308 [Term] id: CHEBI:61436 name: polyfuran polymer def: "A polyarylene polymer, composed of polyfuran macromolecules." [] synonym: "polyfurans" RELATED [ChEBI:] synonym: "poly(furan)s" RELATED [ChEBI:] synonym: "poly(furan)" RELATED [ChEBI:] is_a: CHEBI:61435 relationship: has_part CHEBI:55307 [Term] id: CHEBI:61435 name: polyarylene polymer def: "A polymer composed of polyarylene macromolecules." [] synonym: "polyarylene" RELATED [ChEBI:] synonym: "poly(arylene)s" RELATED [ChEBI:] synonym: "polyarene" RELATED [ChEBI:] synonym: "poly(arene)s" RELATED [ChEBI:] synonym: "poly(arene)" RELATED [ChEBI:] synonym: "polyarylenes" RELATED [ChEBI:] synonym: "polyarenes" RELATED [ChEBI:] synonym: "poly(arylene)" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53364 [Term] id: CHEBI:53368 name: ionic macromolecule def: "A macromolecule containing ionic groups." [] synonym: "ionic polymer" RELATED [ChEBI:] synonym: "polyionic macromolecule" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:53369 name: polyelectrolyte macromolecule def: "A macromolecule containing a group that will dissociate in aqueous solution, making it charged." [] synonym: "polyelectrolytes" RELATED [SUBMITTER:] synonym: "poly(electrolyte)" RELATED [SUBMITTER:] synonym: "poly(electrolyte)s" RELATED [SUBMITTER:] synonym: "polyelectrolyte" RELATED [ChEBI:] is_a: CHEBI:53368 [Term] id: CHEBI:61446 name: polyelectrolyte polymer def: "An ionic polymer, composed of polyelectrolyte macromolecules." [] synonym: "poly(electrolyte)s" RELATED [ChEBI:] synonym: "poly(electrolyte)" RELATED [ChEBI:] synonym: "polyelectrolytes" RELATED [ChEBI:] synonym: "polyelectrolyte" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:53369 [Term] id: CHEBI:53402 name: poly[2-(methacryloxy)ethyl phosphorylcholine] macromolecule def: "A macromolecule composed of repeating trimethyl({2-[({2-[(2-methylpropanoyl)oxy]ethyl} phosphonato)oxy]ethyl})azanium units." [] synonym: "polyPMPC" RELATED [SUBMITTER:] synonym: "poly(2-methacryloxyethyl phosphorylcholine)" RELATED [SUBMITTER:] synonym: "poly[1-(10,10-dimethyl-6,6-dioxido-2,5,7-trioxa-10-azonia-6lambda(5)-phosphaundecan-1-oyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(PMPC)" RELATED [SUBMITTER:] synonym: "poly[2-(methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "PMPC" RELATED [SUBMITTER:] synonym: "poly[2-(methacryloxy)ethyl phosphorylcholine]" RELATED [ChEBI:] synonym: "(C11H22NO6P)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53368 is_a: CHEBI:51134 [Term] id: CHEBI:58580 name: tetrahydrofolyl-poly(glutamate) macromolecule def: "Polycarboxylate anion of tetrahydrofolyl-poly(glutamic acid)." [] synonym: "tetrahydrofolyl-poly(glutamate)" RELATED [ChEBI:] synonym: "tetrahydrofolyl-(Glu)n" RELATED [UniProt:] synonym: "C19H21N7O6(C5H6NO3)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:53368 relationship: is_conjugate_base_of CHEBI:28624 [Term] id: CHEBI:61442 name: tetrahydrofolyl-poly(glutamate) polymer def: "An ionic polymer, composed of tetrahydrofolyl-poly(glutamate) macromolecules." [] synonym: "tetrahydrofolyl-(Glu)n" RELATED [ChEBI:] synonym: "tetrahydrofolyl-poly(glutamate)" RELATED [ChEBI:] is_a: CHEBI:60164 relationship: has_part CHEBI:58580 [Term] id: CHEBI:60164 name: ionic polymer def: "An ionic polymer is a polymer, composed of ionic macromolecules." [] synonym: "polyionic polymer" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53368 [Term] id: CHEBI:53401 name: poly(melamine) macromolecule def: "A macromolecule composed of repeating 1,3,5-triazine-2,4,6-triamine units." [] synonym: "poly[imino(6-amino-1,3,5-triazine-2,4-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "polymelamine" RELATED [SUBMITTER:] synonym: "poly(1,3,5-triazine-2,4,6-triamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(melamine)" RELATED [ChEBI:] synonym: "(C3H4N6)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61416 name: poly(melamine) polymer def: "A polymer composed of poly(melamine) macromolecules." [] synonym: "polymelamine" RELATED [ChEBI:] synonym: "poly(melamine)" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53401 [Term] id: CHEBI:53518 name: graft polymer macromolecule def: "A macromolecule, in which the backbone chain has attached to it, at various points along the chain, groups or atoms, which are different from those found in the main chain." [] synonym: "graft polymer macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61415 name: graft polymer def: "A polymer, composed of graft polymer macromolecules." [] synonym: "graft polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53518 [Term] id: CHEBI:53522 name: tactic macromolecule def: "A macromolecule with regularity or symmetry in the structural arrangement of its monomers." [] synonym: "steroregular polymer" RELATED [SUBMITTER:] synonym: "steroregular macromolecule" RELATED [ChEBI:] synonym: "tactic macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61412 name: tactic polymer def: "A polymer, composed of tactic macromolecules." [] synonym: "stereoregular polymer" RELATED [ChEBI:] synonym: "tactic polymers" RELATED [ChEBI:] synonym: "stereoregular polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53522 [Term] id: CHEBI:53586 name: telechelic polymer def: "A polymer carrying two reactive end-groups." [] synonym: "telechelic polymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 [Term] id: CHEBI:53590 name: glycopolymer macromolecule def: "A macromolecule containing saccharide side-groups." [] synonym: "glycopolymer" RELATED [ChEBI:] synonym: "glycopolymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 [Term] id: CHEBI:61420 name: glycopolymer def: "A polymer, composed of glycopolymer macromolecules." [] synonym: "glycopolymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53590 [Term] id: CHEBI:53673 name: poly(aryleneethynylene) macromolecule def: "A macromolecule containing alternating arylene and ethynylene repeating units." [] synonym: "polyaryleneethynylenes" RELATED [SUBMITTER:] synonym: "poly(aryleneethynylene)" RELATED [ChEBI:] synonym: "polyaryleneethynylene" RELATED [SUBMITTER:] synonym: "poly(aryleneethynylene)s" RELATED [SUBMITTER:] is_a: CHEBI:33839 [Term] id: CHEBI:53674 name: poly(naphthalene-1,4-diylethynediyl) def: "A polymer composed of repeating 1-ethynylnaphthalene units." [] synonym: "poly(naphthalene-1,4-diylethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H6)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53673 [Term] id: CHEBI:61408 name: poly(aryleneethynylene) polymer def: "A polymer, composed of poly(aryleneethynylene) macromolecules." [] synonym: "polyaryleneethynylenes" RELATED [ChEBI:] synonym: "poly(aryleneethynylene)s" RELATED [ChEBI:] synonym: "poly(aryleneethynylene)" RELATED [ChEBI:] synonym: "polyaryleneethynylene" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53673 [Term] id: CHEBI:53681 name: ionomer macromolecule def: "A macromolecule that contain both neutral and charged repeating units." [] synonym: "ionomers" RELATED [SUBMITTER:] synonym: "ionomer" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:53682 name: nafion macromolecule def: "An ionomer macromolecule formed by incorporating perfluorovinyl ether groups terminated with sulfonate groups onto a tetrafluoroethylene (Teflon) backbone." [] synonym: "Perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether)-tetrafluoroethylene copolymer" RELATED [ChemIDplus:] synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" RELATED [SUBMITTER:] synonym: "Nafion-H" RELATED [SUBMITTER:] synonym: "nafion" RELATED [ChEBI:] synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" RELATED [ChemIDplus:] synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" RELATED [ChemIDplus:] xref: Beilstein:8195139 "Beilstein Registry Number" xref: ChemIDplus:31175-20-9 "CAS Registry Number" is_a: CHEBI:53681 is_a: CHEBI:53310 [Term] id: CHEBI:61428 name: nafion polymer def: "An ionomer, composed of nafion macromolecules." [] synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" RELATED [ChEBI:] synonym: "Perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether)-tetrafluoroethylene copolymer" RELATED [ChEBI:] synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" RELATED [ChEBI:] synonym: "nafion" RELATED [ChEBI:] synonym: "Nafion-H" RELATED [ChEBI:] synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" RELATED [ChEBI:] is_a: CHEBI:60804 is_a: CHEBI:61427 relationship: has_part CHEBI:53682 [Term] id: CHEBI:61427 name: ionomer def: "A polymer, composed of ionomer macromolecules." [] synonym: "ionomers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53681 [Term] id: CHEBI:53689 name: hyperbranched macromolecule def: "A macromolecule having many branched main chains attached to the backbone." [] synonym: "hyper-branched macromolecule" RELATED [ChEBI:] synonym: "hyperbranched macromolecules" RELATED [ChEBI:] synonym: "hyper-branched macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61419 name: hyperbranched polymer def: "A polymer, composed of hyperbranched macromolecules." [] synonym: "hyperbranched polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53689 [Term] id: CHEBI:53710 name: conjugated macromolecule def: "A macromolecule composed of a main chain containing a sequence of conjugated multiple bonds." [] synonym: "conjugated macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61422 name: conjugated polymer def: "A polymer, composed of conjugated macromolecules." [] synonym: "conjugated polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53710 [Term] id: CHEBI:53720 name: poly(sulfide) macromolecule def: "A macromolecule containing sulfur-sulfur linkages in the backbone." [] synonym: "poly(sulfide)" RELATED [ChEBI:] synonym: "poly(sulphide)" RELATED [ChEBI:] synonym: "polysulfides" RELATED [SUBMITTER:] synonym: "poly(sulfide)s" RELATED [SUBMITTER:] synonym: "polysulfide" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61418 name: poly(sulfide) polymer def: "A polymer, composed of poly(sulfide) macrmolecules." [] synonym: "poly(sulfide)" RELATED [ChEBI:] synonym: "polysulfides" RELATED [ChEBI:] synonym: "poly(sulphide)" RELATED [ChEBI:] synonym: "polysulfide" RELATED [ChEBI:] synonym: "poly(sulfide)s" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53720 [Term] id: CHEBI:53803 name: atactic macromolecule def: "A macromolecule in which the substituents are placed randomly along the backbone." [] synonym: "atactic macromolecule" EXACT [SUBMITTER:] synonym: "atactic macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61376 name: atactic polymer def: "A polymer, composed of atactic macromolecules." [] synonym: "atactic polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53803 [Term] id: CHEBI:53804 name: isotactic macromolecule def: "A polymer in which all the substituents are located on the same side of the backbone." [] synonym: "isotactic macromolecules" RELATED [ChEBI:] synonym: "isotactic macromolecule" EXACT [SUBMITTER:] is_a: CHEBI:33839 [Term] id: CHEBI:61373 name: isotactic polymer def: "A polymer, composed of isotactic macromolecules." [] synonym: "isotactic polymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53804 [Term] id: CHEBI:53805 name: syndiotactic macromolecule def: "A macromolecule in which the substituents are located on alternate sides of the backbone" [] synonym: "syndiotactic macromolecules" RELATED [ChEBI:] synonym: "syntactic macromolecule" RELATED [SUBMITTER:] synonym: "syndiotactic macromolecule" EXACT [SUBMITTER:] synonym: "syntactic macromolecules" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:61374 name: syndiotactic polymer def: "A polymer, composed of syndiotactic macromolecules." [] synonym: "syntactic polymers" RELATED [ChEBI:] synonym: "syndiotactic polymers" RELATED [ChEBI:] synonym: "syntactic polymer" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53805 [Term] id: CHEBI:60027 name: polymer def: "A polymer is a mixture, which is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.." [] synonym: "Polymer" EXACT [ChEBI:] synonym: "Kunststoff" RELATED [ChEBI:] is_a: CHEBI:60004 relationship: has_part CHEBI:33839 [Term] id: CHEBI:60746 name: acrylic polymer def: "A polymer, composed of acrylic macromolecules." [] synonym: "polyacrylate" RELATED [ChEBI:] synonym: "poly(acrylics)" RELATED [ChEBI:] synonym: "polyacrylic" RELATED [ChEBI:] synonym: "polyacrylates" RELATED [ChEBI:] synonym: "poly(acrylic)s" RELATED [ChEBI:] relationship: has_part CHEBI:51134 is_a: CHEBI:60027 [Term] id: CHEBI:60766 name: polyacrylamide polymer def: "An acrylic polymer, composed of polyacrylamide macromolecules." [] synonym: "polyacrylamides" RELATED [ChEBI:] synonym: "poly(acrylamides)" RELATED [ChEBI:] synonym: "polyacrylamide" RELATED [ChEBI:] synonym: "poly(acrylamide)s" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53656 [Term] id: CHEBI:60881 name: poly(N-dodecylacrylamide) polymer def: "A polyacrylamide polymer, composed of poly(N-dodecylacrylamide) macromolecules." [] synonym: "poly(N-dodecyl-acrylamide)" RELATED [ChEBI:] synonym: "poly-N-dodecyl-acrylamide" RELATED [ChEBI:] synonym: "poly(N-dodecyl acrylamide)" RELATED [ChEBI:] synonym: "poly(N-dodecylacrylamide)" RELATED [ChEBI:] is_a: CHEBI:60766 relationship: has_part CHEBI:53719 [Term] id: CHEBI:61180 name: deuterated poly(methyl methacrylate) polymer def: "An acrylic polymer, composed of deuterated poly(methyl methacrylate) macromolecules." [] synonym: "deuterated PMMAs" RELATED [ChEBI:] synonym: "deuterated poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "deuterated poly(methyl methacrylate)s" RELATED [ChEBI:] synonym: "deuterated polymethyl methacrylates" RELATED [ChEBI:] synonym: "deuterated polymethyl methacrylate" RELATED [ChEBI:] is_a: CHEBI:60746 relationship: has_part CHEBI:53736 [Term] id: CHEBI:60804 name: copolymer def: "A polymer, composed of copolymer macromolecules." [] synonym: "co-polymer" RELATED [ChEBI:] synonym: "co-polymers" RELATED [ChEBI:] synonym: "copolymers" RELATED [ChEBI:] is_a: CHEBI:60027 relationship: has_part CHEBI:53310 [Term] id: CHEBI:28798 name: rubber particle alt_id: CHEBI:8905 alt_id: CHEBI:26584 def: "A polymer consisting of cis-linked prenyl units." [] synonym: "Rubber particle" EXACT [KEGG COMPOUND:] synonym: "Rubber" RELATED [KEGG COMPOUND:] synonym: "Rubber (all-cis)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02321 "KEGG COMPOUND" is_a: CHEBI:60027 [Term] id: CHEBI:64626 name: teichuronic acid def: "A polymer containing chains of uronic acids and N-acetylglucosamine found in the cell wall, membrane or capsule of Gram-positive bacteria." [] xref: CiteXplore:3006662 "PubMed citation" xref: CiteXplore:2394683 "PubMed citation" xref: CiteXplore:808222 "PubMed citation" xref: CiteXplore:7060562 "PubMed citation" xref: CiteXplore:10048024 "PubMed citation" xref: CiteXplore:7295649 "PubMed citation" xref: CiteXplore:5419741 "PubMed citation" xref: ChemIDplus:37251-79-9 "CAS Registry Number" xref: CiteXplore:7068531 "PubMed citation" xref: CiteXplore:101233 "PubMed citation" xref: CiteXplore:2332401 "PubMed citation" xref: Reaxys:11269276 "Reaxys Registry Number" xref: CiteXplore:21188072 "PubMed citation" xref: CiteXplore:2118507 "PubMed citation" xref: CiteXplore:7530066 "PubMed citation" is_a: CHEBI:60027 [Term] id: CHEBI:51134 name: acrylic macromolecule def: "A homopolymer macromolecule prepared from acrylic acid or a derivative of acrylic acid." [] synonym: "polyacrylate" RELATED [ChEBI:] synonym: "polyacrylic" RELATED [ChEBI:] synonym: "poly(acrylics)" RELATED [ChEBI:] synonym: "polyacrylates" RELATED [ChEBI:] synonym: "poly(acrylic)s" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:51133 name: poly(acrylic acid) macromolecule def: "An acrylic macromolecule, composed of acrylic acid repeating units." [] synonym: "polyacrylic acid" RELATED [ChemIDplus:] synonym: "PAA" RELATED [ChEBI:] synonym: "poly(1-carboxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyakrylsaeure" RELATED [ChEBI:] synonym: "Polyacrylsaeure" RELATED [ChEBI:] synonym: "(C3H4O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8187762 "Beilstein Registry Number" xref: ChemIDplus:9003-01-4 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-01-4 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53205 name: poly(methyl methacrylate) macromolecule def: "A macromolecule composed of repeating methyl methacrylate units." [] synonym: "poly(methyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "Polymethyl methacrylate" RELATED [ChemIDplus:] synonym: "Methyl methacrylate resin" RELATED [NIST Chemistry WebBook:] synonym: "Methyl methacrylate polymer" RELATED [NIST Chemistry WebBook:] synonym: "Poly(methyl methacrylate)" RELATED [ChemIDplus:] synonym: "poly(methylmethacrylate)" RELATED [ChEBI:] synonym: "Plexiglas" RELATED [ChemIDplus:] synonym: "polymethyl-methacrylate" RELATED [ChEBI:] synonym: "poly[1-(methoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "Methyl methacrylate homopolymer" RELATED [ChemIDplus:] synonym: "PMMA" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" RELATED [ChemIDplus:] synonym: "poly(methyl-methacrylate)" RELATED [ChEBI:] synonym: "polymethylmethacrylate" RELATED [ChEBI:] synonym: "Methacrylic acid methyl ester polymers" RELATED [ChemIDplus:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8611133 "Beilstein Registry Number" xref: Beilstein:8757100 "Beilstein Registry Number" xref: ChemIDplus:9011-14-7 "CAS Registry Number" xref: Beilstein:8187117 "Beilstein Registry Number" xref: Beilstein:8539611 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9011-14-7 "CAS Registry Number" xref: Beilstein:8474666 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53221 name: poly(ethyl methacrylate) macromolecule def: "An acrylic macromolecule composed of repeating ethyl methacrylate units." [] synonym: "poly(ethyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "poly(ethyl-methacrylate)" RELATED [ChEBI:] synonym: "poly[1-(ethoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(ethyl methacrylate)" RELATED [ChEBI:] synonym: "Ethyl 2-methyl-2-propenoate homopolymer" RELATED [ChemIDplus:] synonym: "polyethyl methacrylate" RELATED [ChEBI:] synonym: "PEM" RELATED [SUBMITTER:] synonym: "Poly(ethylmethacrylate)" RELATED [ChemIDplus:] synonym: "polyethylmethacrylate" RELATED [ChEBI:] synonym: "PEMA" RELATED [SUBMITTER:] synonym: "polyethyl-methacrylate" RELATED [ChEBI:] synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10649425 "Beilstein Registry Number" xref: ChemIDplus:9003-42-3 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-42-3 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53287 name: poly(stearyl methacrylate) macromolecule def: "A macromolecule composed of repeating octadecyl isobutyrate groups." [] synonym: "poly(stearylmethacrylate)" RELATED [SUBMITTER:] synonym: "polystearyl methacrylate" RELATED [SUBMITTER:] synonym: "polystearylmethacrylate" RELATED [SUBMITTER:] synonym: "poly(stearyl methacrylate)" RELATED [ChEBI:] synonym: "PSMA" RELATED [SUBMITTER:] synonym: "poly{1-methyl-1-[(octadecyloxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C24H48O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 [Term] id: CHEBI:53299 name: poly[2-(acetoacetoxy)ethyl methacrylate] macromolecule def: "A macromolecule composed of repeating 2-(acetoacetoxy)ethyl methacrylate units." [] synonym: "poly[2-(acetoacetoxy)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly-aaem" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(acetoacetyloxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" RELATED [SUBMITTER:] synonym: "PAAEM" RELATED [SUBMITTER:] synonym: "poly(acetoacetoxyethyl methacrylate)" RELATED [SUBMITTER:] synonym: "PAEMA" RELATED [SUBMITTER:] synonym: "poly(aaem)" RELATED [SUBMITTER:] synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "(C10H14O5)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 [Term] id: CHEBI:53317 name: poly(butyl acrylate) macromolecule def: "A macromolecule composed of repeating butyl propionate units." [] synonym: "PBA" RELATED [SUBMITTER:] synonym: "poly(butyl acrylate)" RELATED [ChEBI:] synonym: "poly[1-(butoxycarbonyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(nBA)" RELATED [ChEBI:] synonym: "poly(butylacrylate)" RELATED [SUBMITTER:] synonym: "polybutyl acrylate" RELATED [SUBMITTER:] synonym: "Butyl acrylate homopolymer" RELATED [ChemIDplus:] synonym: "2-Propenoic acid, butyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "poly(butyl acetate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(n-butyl acrylate)" RELATED [ChEBI:] synonym: "P(nBA)" RELATED [ChEBI:] synonym: "polybutylacrylate" RELATED [SUBMITTER:] synonym: "Poly(butyl acrylate)" RELATED [ChemIDplus:] synonym: "(C9H18O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11019991 "Beilstein Registry Number" xref: Beilstein:11318709 "Beilstein Registry Number" xref: ChemIDplus:9003-49-0 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53321 name: poly(butyl methacrylate) macromolecule def: "A macromolecule composed of repeating butyl isobutyrate units." [] synonym: "PBMA" RELATED [SUBMITTER:] synonym: "Poly(butyl methacrylate)" RELATED [ChemIDplus:] synonym: "Poly(n-butyl methacrylate)" RELATED [ChemIDplus:] synonym: "Polybutyl methacrylate" RELATED [ChemIDplus:] synonym: "poly[1-(butoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polybutylmethacrylate" RELATED [SUBMITTER:] synonym: "poly(butyl methacrylate)" RELATED [ChEBI:] synonym: "poly(butyl methacrylate)" RELATED [NIST Chemistry WebBook:] synonym: "poly(butylmethacrylate)" RELATED [SUBMITTER:] synonym: "Methacrylic acid, butyl ester homopolymer" RELATED [ChemIDplus:] synonym: "Butyl 2-methyl-2-propenoate, homopolymer" RELATED [ChemIDplus:] synonym: "poly(butyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyl methacrylate homopolymer" RELATED [ChemIDplus:] synonym: "(C10H20O2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-63-8 "CAS Registry Number" xref: Beilstein:8759906 "Beilstein Registry Number" xref: NIST Chemistry WebBook:9003-63-8 "CAS Registry Number" xref: Beilstein:8757105 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53298 name: poly(N-acryloxysuccinimide) macromolecule def: "A macromolecule composed of repeating N-acryloxysuccinimide units." [] synonym: "PNASI" RELATED [SUBMITTER:] synonym: "poly(N-acryloxy succinimide)" RELATED [SUBMITTER:] synonym: "polyNAS" RELATED [SUBMITTER:] synonym: "poly(1-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-acryloxysuccinimide)" RELATED [ChEBI:] synonym: "(C7H7NO4)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9475088 "Beilstein Registry Number" xref: Beilstein:11433529 "Beilstein Registry Number" xref: Beilstein:9319779 "Beilstein Registry Number" xref: Beilstein:10151124 "Beilstein Registry Number" xref: ChemIDplus:37017-08-6 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53343 name: poly[2-(diethylamino)ethyl methacrylate] macromolecule def: "A macromolecule composed of repeating 2-(diethylamino)ethyl isobutyrate units." [] synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "poly[2-(diethylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly(2-(diethylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "PDEAEMA" RELATED [SUBMITTER:] synonym: "poly[2-(diethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-{[2-(diethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C10H19NO2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25119-82-8 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53345 name: poly[2-(diisopropylamino)ethyl methacrylate] macromolecule def: "A macromolecule composed of repeating 2-(diisopropylamino)ethyl isobutyrate units." [] synonym: "poly{2-[bis(propan-2-yl)amino]ethyl methacrylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "PDPA" RELATED [SUBMITTER:] synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" RELATED [SUBMITTER:] synonym: "poly[2-(diisopropylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "poly[1-({2-[bis(propan-2-ylamino)]ethoxy}carbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "(C12H23NO2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 [Term] id: CHEBI:53346 name: poly[2-(dimethylamino)ethyl methacrylate] macromolecule def: "A macromolecule composed of repeating 2-(dimethylamino)ethyl isobutyrate units." [] synonym: "poly[2-(dimethylamino)ethyl methacrylate]" RELATED [ChEBI:] synonym: "PDMAEMA" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(dimethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(dimethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-(dimethylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly[2-(dimethylamino)ethylmethacrylate]" RELATED [SUBMITTER:] synonym: "poly(2-(dimethylamino)ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "(C8H15NO2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10646703 "Beilstein Registry Number" xref: Beilstein:10523097 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53361 name: poly(ethoxyethyl acrylate) macromolecule def: "A macromolecule composed of repeating ethoxyethyl propionate units." [] synonym: "poly(ethoxyethyl acrylate)" RELATED [ChEBI:] synonym: "polyethoxyethylacrylate" RELATED [SUBMITTER:] synonym: "poly(ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "PEEA" RELATED [SUBMITTER:] synonym: "polyethoxyethyl acrylate" RELATED [SUBMITTER:] is_a: CHEBI:51134 [Term] id: CHEBI:53362 name: poly(1-ethoxyethyl acrylate) macromolecule def: "A macromolecule composed of repeating 1-ethoxyethyl propionate units." [] synonym: "poly(1-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{1-[(1-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "poly(1-ethoxyethyl acrylate)" RELATED [ChEBI:] synonym: "(C7H12O3)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10239767 "Beilstein Registry Number" is_a: CHEBI:53361 [Term] id: CHEBI:53363 name: poly(2-ethoxyethyl acrylate) macromolecule def: "A macromolecule composed of repeating 2-ethoxyethyl propionate units." [] synonym: "poly{1-[(2-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "poly(2-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-ethoxyethyl acrylate)" RELATED [ChEBI:] synonym: "(C9H18O3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53361 [Term] id: CHEBI:53377 name: poly(glycerol 1-O-monomethacrylate) macromolecule def: "A macromolecule composed of repeating 1,2-dihydroxyethyl 2-methylpropanoate units." [] synonym: "polyglycerol monomethacrylate" RELATED [SUBMITTER:] synonym: "PGMA" RELATED [SUBMITTER:] synonym: "poly(glycerol monomethacrylate)" RELATED [ChEBI:] synonym: "poly(1,2-dihydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{1-[(1,2-dihydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyglycerylmethacrylate" RELATED [ChemIDplus:] synonym: "poly(glycerolmonomethacrylate)" RELATED [SUBMITTER:] synonym: "poly(glycerol 1-O-monomethacrylate)" RELATED [ChEBI:] synonym: "(C6H10O4)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28474-30-8 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53382 name: poly(2-ethylhexyl methacrylate) macromolecule def: "A macromolecule composed of repeating 2-ethylhexyl 2-methylpropanoate units." [] synonym: "poly(2-ethylhexyl methacrylate)" RELATED [ChEBI:] synonym: "poly(2-ethylhexyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PHEMA" RELATED [SUBMITTER:] synonym: "polyhexyl ethyl methacrylate" RELATED [SUBMITTER:] synonym: "poly(hexylethylmethacrylate)" RELATED [SUBMITTER:] synonym: "poly(hexyl ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "poly(1-{[(2-ethylhexyl)oxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H22O2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25719-51-1 "CAS Registry Number" xref: Beilstein:11087876 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53497 name: poly(butyl 2-cyanoacrylate) macromolecule def: "A macromolecule composed of repeating butyl 2-cyanopropanoate units." [] synonym: "poly(butylcyanoacrylate)" RELATED [SUBMITTER:] synonym: "poly(butyl 2-cyanoacrylate)" RELATED [ChEBI:] synonym: "PBCA" RELATED [SUBMITTER:] synonym: "poly(butyl cyanoacrylate)" RELATED [SUBMITTER:] synonym: "polybutylcyanoacrylate" RELATED [SUBMITTER:] synonym: "(C8H11NO2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8972871 "Beilstein Registry Number" xref: KEGG COMPOUND:25154-80-7 "CAS Registry Number" xref: Beilstein:8677100 "Beilstein Registry Number" xref: ChemIDplus:25154-80-7 "CAS Registry Number" xref: KEGG COMPOUND:C13415 "KEGG COMPOUND" xref: Beilstein:9473771 "Beilstein Registry Number" is_a: CHEBI:51134 relationship: has_role CHEBI:53337 [Term] id: CHEBI:53583 name: poly[N-2-(hydroxypropyl) methacrylamide] macromolecule def: "A macromolecule composed of repeating 1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene units." [] synonym: "Duxon" RELATED [ChemIDplus:] synonym: "poly{1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-(2-hydroxypropyl)-2-methylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[N-2-(hydroxypropyl)methacrylamide]" RELATED [SUBMITTER:] synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" RELATED [SUBMITTER:] synonym: "poly[N-2-(hydroxypropyl) methacrylamide]" RELATED [ChEBI:] synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" RELATED [SUBMITTER:] synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" RELATED [ChemIDplus:] synonym: "(C7H13NO2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:40704-75-4 "CAS Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53584 name: poly(N,N-diethylacrylamide) macromolecule def: "A macromolecule composed of repeating diethylcarbamoylethylene units." [] synonym: "poly(N,N-diethylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N,N-diethyl acrylamide)" RELATED [SUBMITTER:] synonym: "polyDEAm" RELATED [SUBMITTER:] synonym: "PDEAm" RELATED [SUBMITTER:] synonym: "poly[1-(diethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "PDEAAm" RELATED [SUBMITTER:] synonym: "polyDEAAm" RELATED [SUBMITTER:] synonym: "poly(N,N-diethylacrylamide)" RELATED [ChEBI:] synonym: "(C7H13NO)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8473529 "Beilstein Registry Number" xref: Beilstein:10151125 "Beilstein Registry Number" xref: Beilstein:9613798 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53585 name: poly(N,N-dimethylacrylamide) macromolecule def: "A macromolecule composed of repeating dimethylcarbamoylethylene units." [] synonym: "poly(N,N-dimethyl acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N,N-dimethylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[1-(dimethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N,N-dimethylacrylamide)" RELATED [ChEBI:] synonym: "PDMAM" RELATED [SUBMITTER:] synonym: "(C5H9NO)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8473530 "Beilstein Registry Number" xref: Beilstein:10242451 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53625 name: poly(spiropyran methacrylate) macromolecule def: "A macromolecule composed of repeating 1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene units." [] synonym: "poly(1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(spiropyran methacrylate)" RELATED [ChEBI:] synonym: "(C23H23NO3)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:51134 [Term] id: CHEBI:53656 name: polyacrylamide macromolecule def: "An acrylic macromolecule prepared from acrylamide or a derivative of acrylamide." [] synonym: "polyacrylamide" RELATED [ChEBI:] synonym: "poly(acrylamide)s" RELATED [SUBMITTER:] synonym: "polyacrylamides" RELATED [SUBMITTER:] synonym: "poly(acrylamides)" RELATED [SUBMITTER:] is_a: CHEBI:51134 [Term] id: CHEBI:53381 name: poly(hexafluorobutyl methacrylamide) macromolecule def: "A macromolecule composed of repeating N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylpropanamide units." [] synonym: "poly{1-[(1,1,2,2,3,3-hexafluorobutyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(hexafluorobutyl methacrylamide)" RELATED [ChEBI:] synonym: "poly(hexafluorobutylmethacrylamide)" RELATED [SUBMITTER:] synonym: "PHFBMA" RELATED [SUBMITTER:] synonym: "polyhexafluorobutyl methacrylamide" RELATED [SUBMITTER:] synonym: "poly[N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylacrylamide]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C8H9F6NO)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53656 [Term] id: CHEBI:53300 name: poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] macromolecule def: "A macromolecule composed of repeating 2-methyl-2-propionamidopropane-1-sulfonic acid units." [] synonym: "Polyacrylamidomethylpropane sulfonic acid" RELATED [ChemIDplus:] synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [ChEBI:] synonym: "poly{1-[(2-methyl-1-sulfopropan-2-yl)carbamoyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "PAMPSA" RELATED [SUBMITTER:] synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" RELATED [ChemIDplus:] synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [SUBMITTER:] synonym: "(C7H13NO4S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9896835 "Beilstein Registry Number" xref: ChemIDplus:27119-07-9 "CAS Registry Number" xref: Beilstein:10523313 "Beilstein Registry Number" is_a: CHEBI:53656 [Term] id: CHEBI:53301 name: poly(N-n-propylacrylamide) macromolecule def: "A macromolecule composed of repeating (propylcarbamoyl)ethylene units." [] synonym: "poly[1-(propylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "PNNPAM" RELATED [SUBMITTER:] synonym: "poly(N-n-propylacrylamide)" RELATED [ChEBI:] synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11263577 "Beilstein Registry Number" xref: Beilstein:11263576 "Beilstein Registry Number" is_a: CHEBI:53656 [Term] id: CHEBI:51135 name: poly(acrylamide) macromolecule def: "A macromolecule composed of repeating 1-carbamoylethylene units." [] synonym: "Polyacrylamid" RELATED [ChEBI:] synonym: "poly(acrylamide)" RELATED [NIST Chemistry WebBook:] synonym: "PAM" RELATED [ChemIDplus:] synonym: "poly(1-carbamoylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyakrylamid" RELATED [ChEBI:] synonym: "acrylamide homopolymer" RELATED [ChemIDplus:] synonym: "poly(acrylamide)" RELATED [ChEBI:] synonym: "poly(2-propenamide)" RELATED [ChemIDplus:] synonym: "polyacrylamide" RELATED [ChEBI:] synonym: "PAAm" RELATED [ChEBI:] synonym: "acrylamide polymer" RELATED [ChemIDplus:] synonym: "(C3H5NO)n" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:9003-05-8 "CAS Registry Number" xref: Beilstein:8193252 "Beilstein Registry Number" xref: CiteXplore:18669916 "PubMed citation" xref: ChemIDplus:9003-05-8 "CAS Registry Number" is_a: CHEBI:53656 [Term] id: CHEBI:53234 name: poly(N-isopropylacrylamide) macromolecule def: "An acrylic macromolecule, arising from poymerisation of N-isopropylamide." [] synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" RELATED [ChemIDplus:] synonym: "poly(NIPAM)" RELATED [SUBMITTER:] synonym: "PNIPAM" RELATED [SUBMITTER:] synonym: "Poly-N-isopropylacrylamide" RELATED [ChemIDplus:] synonym: "poly(N-isopropyl-acrylamide)" RELATED [SUBMITTER:] synonym: "poly[1-(isopropylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "PNIPAAm" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)" RELATED [ChEBI:] synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25189-55-3 "CAS Registry Number" xref: Beilstein:9474660 "Beilstein Registry Number" xref: Beilstein:8186746 "Beilstein Registry Number" is_a: CHEBI:51135 [Term] id: CHEBI:53719 name: poly(N-dodecylacrylamide) macromolecule def: "A macromolecule composed of repeating 1-(dodecylcarbamoyl)ethylene units." [] synonym: "poly(N-dodecyl acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-dodecylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-N-dodecyl-acrylamide" RELATED [SUBMITTER:] synonym: "poly[1-(dodecylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-dodecyl-acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-dodecylacrylamide)" RELATED [ChEBI:] synonym: "(C15H29NO)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8391285 "Beilstein Registry Number" is_a: CHEBI:53656 [Term] id: CHEBI:53736 name: deuterated poly(methyl methacrylate) macromolecule def: "A macromolecule composed of repeating methyl methacrylate units in which some of the hydrogen atoms have been replaced by deuterium atoms." [] synonym: "deuterated poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "deuterated poly(methyl methacrylate)s" RELATED [ChEBI:] synonym: "deuterated polymethyl methacrylates" RELATED [ChEBI:] synonym: "deuterated PMMAs" RELATED [SUBMITTER:] synonym: "deuterated polymethyl methacrylate" RELATED [ChEBI:] xref: Beilstein:9615009 "Beilstein Registry Number" is_a: CHEBI:51134 [Term] id: CHEBI:53737 name: d8-PMMA macromolecule def: "A macromolecule composed of repeating fully deuterated methyl methacrylate units." [] synonym: "poly[1-((2)H3)methyl-1-{[((2)H3)methyloxy]carbonyl}((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "d8-PMMA" RELATED [ChEBI:] synonym: "perdeuterated poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "poly[((2)H3)methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] xref: Beilstein:9320952 "Beilstein Registry Number" xref: Beilstein:8898188 "Beilstein Registry Number" xref: Beilstein:9040830 "Beilstein Registry Number" is_a: CHEBI:53736 [Term] id: CHEBI:53738 name: d5-PMMA macromolecule def: "A macromolecule composed of repeating methyl methacrylate units in which the five hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." [] synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methyl((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "d5-PMMA" RELATED [ChEBI:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53736 [Term] id: CHEBI:53739 name: d3-PMMA macromolecule def: "A macromolecule composed of repeating methyl methacrylate units in which three of the hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." [] synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "d3-PMMA" RELATED [ChEBI:] synonym: "poly[methyl 2-((2)H3)methylacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53736 [Term] id: CHEBI:53310 name: copolymer macromolecule alt_id: CHEBI:53178 def: "A macromolecule derived from two or more species of monomer." [] synonym: "co-polymer" RELATED [SUBMITTER:] synonym: "co-polymers" RELATED [SUBMITTER:] synonym: "copolymer" RELATED [ChEBI:] synonym: "copolymers" RELATED [SUBMITTER:] synonym: "heteropolymer" RELATED [ChEBI:] synonym: "heteropolymers" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:53511 name: block copolymer def: "A polymer which is composed of two or more blocks of homopolymers in a linear sequence." [] synonym: "block copolymers" RELATED [ChEBI:] synonym: "block co-polymer" RELATED [SUBMITTER:] synonym: "block co-polymers" RELATED [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:53512 name: diblock copolymer def: "A polymer composed of two blocks of homopolymers in a linear sequence." [] synonym: "diblock copolymers" RELATED [ChEBI:] synonym: "di-block co-polymers" RELATED [ChEBI:] synonym: "di-block copolymers" RELATED [ChEBI:] synonym: "di-block co-polymer" RELATED [SUBMITTER:] synonym: "di-block copolymer" RELATED [SUBMITTER:] xref: Beilstein:10763624 "Beilstein Registry Number" is_a: CHEBI:53511 [Term] id: CHEBI:53539 name: polymethylene-block-polystyrene def: "A diblock copolymer composed of methylene and ethyl benzene units." [] synonym: "poly(methylene-block-styrene)" RELATED [SUBMITTER:] synonym: "PM-block-PS" RELATED [SUBMITTER:] synonym: "polymethylene-b-polystyrene" RELATED [ChEBI:] synonym: "PM-b-PS" RELATED [SUBMITTER:] synonym: "polymethylene-block-polystyrene" EXACT [SUBMITTER:] synonym: "poly(methylene-b-styrene)" RELATED [SUBMITTER:] is_a: CHEBI:53512 [Term] id: CHEBI:53545 name: poly(oxyethylene)-block-polystyrene def: "A diblock copolymer composed of adjacent blocks of poly(oxyethylene) and polystyrene." [] synonym: "polystyrene-b-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "PSS-PEO" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(ethylene oxide)" RELATED [SUBMITTER:] synonym: "PEO-PSS" RELATED [SUBMITTER:] synonym: "PEO-b-PSS" RELATED [SUBMITTER:] synonym: "PSS-b-PEO" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(ethylene oxide)" RELATED [SUBMITTER:] synonym: "PSS-PEG" RELATED [SUBMITTER:] synonym: "PEG-b-PSS" RELATED [SUBMITTER:] synonym: "PSS-b-PEG" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)-b-polystyrene" RELATED [SUBMITTER:] synonym: "PEG-PSS" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)-block-polystyrene" RELATED [SUBMITTER:] synonym: "poly(ethylene oxide)-b-polystyrene" RELATED [SUBMITTER:] is_a: CHEBI:53512 [Term] id: CHEBI:53546 name: polystyrene-block-poly(acrylic acid) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(acrylic acid)." [] synonym: "PSS-block-PAA" RELATED [SUBMITTER:] synonym: "poly(acrylic acid)-b-polystyrene" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(acrylic acid)" RELATED [SUBMITTER:] synonym: "PAA-b-PSS" RELATED [SUBMITTER:] synonym: "PSS-PAA" RELATED [SUBMITTER:] synonym: "PSS-b-PAA" RELATED [SUBMITTER:] synonym: "PAA-block-PSS" RELATED [SUBMITTER:] synonym: "PAA-PSS" RELATED [SUBMITTER:] synonym: "poly(acrylic acid)-block-polystyrene" RELATED [SUBMITTER:] xref: Beilstein:10420126 "Beilstein Registry Number" is_a: CHEBI:53512 [Term] id: CHEBI:53574 name: poly(methyl methacrylate)-block-polystyrene def: "A diblock copolymer composed of adjacent blocks of poly(methyl methacrylate) and polystyrene." [] synonym: "poly(methyl methacrylate)-block-poly(styrene)" RELATED [SUBMITTER:] synonym: "PMMA-b-PS" RELATED [SUBMITTER:] synonym: "PS-b-PMMA" RELATED [SUBMITTER:] synonym: "PS-block-PMMA" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(methyl methacrylate)" RELATED [SUBMITTER:] synonym: "PMMA-block-PS" RELATED [SUBMITTER:] synonym: "poly(styrene)-block-poly(methyl methacrylate)" RELATED [SUBMITTER:] synonym: "C13H16O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:53512 [Term] id: CHEBI:53582 name: polystyrene-block-poly(N-isopropylacrylamide) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(N-isopropylacrylamide)." [] synonym: "PNIPAm-block-PS" RELATED [SUBMITTER:] synonym: "PS-block-PNIPAm" RELATED [SUBMITTER:] synonym: "poly(styrene)-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-block-poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-b-polystyrene" RELATED [SUBMITTER:] synonym: "PNIPAm-b-PS" RELATED [SUBMITTER:] synonym: "PS-b-PNIPAm" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-b-poly(styrene)" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "poly(styrene)-block-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-block-polystyrene" RELATED [SUBMITTER:] xref: Beilstein:10765391 "Beilstein Registry Number" xref: Beilstein:10765390 "Beilstein Registry Number" is_a: CHEBI:53512 [Term] id: CHEBI:53695 name: poly(methyl acrylate-block-deuterated styrene) def: "A diblock copolymer composed of adjacent blocks of poly(methyl acrylate) and deuterated polystyrene." [] synonym: "poly(methyl acrylate)-block-deuterated-poly(styrene)" RELATED [SUBMITTER:] synonym: "deuterated poly(styrene)-b-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-b-deuterated poly(styrene)" RELATED [SUBMITTER:] synonym: "deuterated polystyrene-b-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "poly(deuterated styrene-b-methyl acrylate)" RELATED [SUBMITTER:] synonym: "PMA-block-dPS" RELATED [SUBMITTER:] synonym: "dPS-b-PMA" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate-b-deuterated styrene)" RELATED [SUBMITTER:] synonym: "PMA-b-dPS" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-b-deuterated-polystyrene" RELATED [SUBMITTER:] synonym: "dPS-block-PMA" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-block-deuterated-polystyrene" RELATED [SUBMITTER:] synonym: "deuterated poly(styrene)-block-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "poly(deuterated styrene-block-methyl acrylate)" RELATED [SUBMITTER:] synonym: "deuterated polystyrene-block-poly(methyl acrylate)" RELATED [SUBMITTER:] is_a: CHEBI:53512 [Term] id: CHEBI:53761 name: methoxypoly(ethylene glycol)-block-poly(glycerol 1-O-monomethacrylate) def: "A diblock copolymer composed of adjacent blocks of poly(ethylene glycol) and poly(glycerol 1-O-monomethacrylate)." [] synonym: "PGMA-block-MPEG" RELATED [SUBMITTER:] synonym: "methoxypoly(ethylene glycol)--block-poly(glycerol monomethacrylate)" RELATED [SUBMITTER:] synonym: "MPEG-b-PGMA" RELATED [SUBMITTER:] synonym: "PGMA-b-MPEG" RELATED [SUBMITTER:] synonym: "MPEG-block-PGMA" RELATED [SUBMITTER:] is_a: CHEBI:53512 [Term] id: CHEBI:55338 name: polystyrene-block-poly(2-vinylpyridine) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(2-vinylpyridine)." [] synonym: "PS-b-P2VP" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(2-vinylpyridine)" RELATED [SUBMITTER:] synonym: "poly(2-vinylpyridine)-b-polystyrene" RELATED [SUBMITTER:] synonym: "P2VP-block-PS" RELATED [SUBMITTER:] synonym: "poly(2-vinylpyridine)-block-polystyrene" RELATED [SUBMITTER:] synonym: "PS-block-P2VP" RELATED [SUBMITTER:] synonym: "P2VP-b-PS" RELATED [SUBMITTER:] xref: Beilstein:9844167 "Beilstein Registry Number" is_a: CHEBI:53512 [Term] id: CHEBI:63044 name: jeffamine monoamine def: "Any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisation." [] synonym: "jeffamine M-series" RELATED [SUBMITTER:] synonym: "jeffamine monoamines" RELATED [ChEBI:] synonym: "jeffamine M series" RELATED [ChEBI:] synonym: "C6H15NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:53512 relationship: has_role CHEBI:63064 [Term] id: CHEBI:53513 name: triblock copolymer def: "A polymer composed of three blocks of homopolymers in a linear sequence." [] synonym: "tri-block co-polymers" RELATED [ChEBI:] synonym: "tri-block co-polymer" RELATED [SUBMITTER:] synonym: "triblock copolymers" RELATED [ChEBI:] synonym: "tri-block copolymer" RELATED [SUBMITTER:] synonym: "tri-block copolymers" RELATED [ChEBI:] is_a: CHEBI:53511 [Term] id: CHEBI:53514 name: pluronic def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) flanked by two hydrophilic chains of poly(ethylene oxide)." [] synonym: "PEO-block-PPO-block-PEO" RELATED [SUBMITTER:] synonym: "PEO-b-PPO-b-PEO" RELATED [SUBMITTER:] synonym: "poloxamers" RELATED [SUBMITTER:] synonym: "pluronics" RELATED [SUBMITTER:] synonym: "poloxamer" RELATED [SUBMITTER:] xref: Beilstein:8196769 "Beilstein Registry Number" is_a: CHEBI:53513 [Term] id: CHEBI:53515 name: pluronic P-123 def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH." [] synonym: "Pluronic P123" RELATED [SUBMITTER:] synonym: "Ethylene glycol-propylene glycol block copolymer" RELATED [ChemIDplus:] synonym: "Propylene oxide ethylene oxide block polymer" RELATED [ChemIDplus:] synonym: "Polyoxypropylene-polyoxyethylene block copolymer" RELATED [ChemIDplus:] synonym: "Block polyethylene-polypropylene glycol" RELATED [ChemIDplus:] synonym: "Poloxamer" RELATED INN [ChemIDplus:] synonym: "Block polyoxyethylene-polyoxypropylene" RELATED [ChemIDplus:] synonym: "InChI=1S/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OQNWUUGFAWNUME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106392-12-5 "CAS Registry Number" xref: Beilstein:10779434 "Beilstein Registry Number" is_a: CHEBI:53514 relationship: has_role CHEBI:38828 [Term] id: CHEBI:53715 name: poly(styrene)-block-poly(butadiene)-block-poly(styrene) def: "A triblock copolymer composed of a central polybutadiene chain flanked on each side by polystyrene chains." [] synonym: "polystyrene-block-polybutadiene-block-polystyrene" RELATED [SUBMITTER:] synonym: "poly(styrene)-b-poly(butadiene)-b-poly(styrene)" RELATED [SUBMITTER:] synonym: "polystyrene-b-polybutadiene-b-polystyrene" RELATED [SUBMITTER:] synonym: "PS-block-PBD-block-PS" RELATED [SUBMITTER:] synonym: "PS-b-PBD-b-PS" RELATED [SUBMITTER:] xref: Beilstein:10523612 "Beilstein Registry Number" is_a: CHEBI:53513 [Term] id: CHEBI:63066 name: jeffamine diamine def: "Any one of a class of di- or tri-block copolymers with a structure consisting of a primary amino group attached to each end of a polyether backbone based on blocks of butylene oxide, propylene oxide or both propylene oxide and ethylene oxide. Molecular weights are typically of the order of 200-4000. The compounds are used in protein crystallisation." [] synonym: "jeffamine diamines" RELATED [ChEBI:] is_a: CHEBI:53511 [Term] id: CHEBI:53516 name: statistical copolymer def: "A copolymer in which the sequential distribution of the monomeric units obeys known statistical laws." [] synonym: "statistical co-polymers" RELATED [ChEBI:] synonym: "statistical copolymers" RELATED [ChEBI:] synonym: "statistical co-polymer" RELATED [SUBMITTER:] is_a: CHEBI:53310 [Term] id: CHEBI:53517 name: alternating copolymer def: "A copolymer comprising two species of monomer distributed in an alternating sequence." [] synonym: "alternating copolymers" RELATED [ChEBI:] synonym: "alternating co-polymers" RELATED [ChEBI:] synonym: "alternating co-polymer" RELATED [SUBMITTER:] is_a: CHEBI:53310 [Term] id: CHEBI:53519 name: graft copolymer def: "A copolymer comprising molecules with one or more species of block connected to the main chain as side chains. The side chains contain at least one different species of monomer to the main chain." [] synonym: "graft co-polymer" RELATED [SUBMITTER:] synonym: "graft co-polymers" RELATED [ChEBI:] synonym: "graft copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:53520 name: periodic copolymer def: "A copolymer consisting of macromolecules comprising more than two species of monomeric units in regular sequence." [] synonym: "periodic co-polymers" RELATED [ChEBI:] synonym: "periodic co-polymer" RELATED [SUBMITTER:] synonym: "periodic copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:53521 name: random copolymer def: "A copolymer consisting of macromolecules in which the probability of finding a given monomeric unit at any given site in the chain is independent of the nature of the adjacent units." [] synonym: "random co-polymers" RELATED [ChEBI:] synonym: "random co-polymer" RELATED [SUBMITTER:] synonym: "random copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:53523 name: poly(2-hydroxyethyl methylacrylate-co-acrylic acid) def: "A copolymer composed of 2-hydroxyethyl 2-methylpropanoate and propanoic acid units." [] synonym: "poly(HEMA-co-AA)" RELATED [SUBMITTER:] is_a: CHEBI:53310 [Term] id: CHEBI:53524 name: poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene) def: "A polymer composed of repeating 2-[(E)-2-(3-ethenylphenyl)ethenyl]-1,4-bis(octyloxy)benzene units." [] synonym: "poly(PmPV-co-DOctOPV)" RELATED [SUBMITTER:] synonym: "poly(m-phenylene vinylene-co-2,5-dioctyloxy-p-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(PmPV-DOctOPV)" RELATED [SUBMITTER:] xref: Beilstein:8896722 "Beilstein Registry Number" xref: Beilstein:9253836 "Beilstein Registry Number" xref: Beilstein:8898186 "Beilstein Registry Number" is_a: CHEBI:53310 [Term] id: CHEBI:53525 name: poly(styrene-co-methacrylic acid) def: "A copolymer composed of 2-methylpropanoic acid and ethylbenzene units." [] synonym: "PS-MAA" RELATED [SUBMITTER:] synonym: "poly(st-co-MAA)" RELATED [SUBMITTER:] is_a: CHEBI:53310 [Term] id: CHEBI:53716 name: poly(fluorene-co-phenylene) def: "A copolymer composed of repeating substituted or unsubstituted fluorene and phenylene units." [] synonym: "poly(fluorene-co-phenylene)s" RELATED [SUBMITTER:] synonym: "polyfluorene-co-polyphenylene" RELATED [SUBMITTER:] synonym: "polyfluorene-co-polyphenylenes" RELATED [SUBMITTER:] is_a: CHEBI:53310 [Term] id: CHEBI:53717 name: poly(fluorene-2,7-diyl-co-1,4-phenylene) def: "A copolymer composed of unsubstituted 2,7-fluorene and 1,4-phenylene units." [] is_a: CHEBI:53716 [Term] id: CHEBI:55314 name: poly(N,N'-methylenebisacrylamide-co-methacrylic acid) def: "A copolymer composed of repeating N-(propanamidomethyl)propanamide and 2-methylpropanoic acid units." [] synonym: "poly(MBA-co-MAA)" RELATED [SUBMITTER:] synonym: "poly(MA-co-MBA)" RELATED [SUBMITTER:] synonym: "poly(methacrylic acid-co-N,N'-methylenebisacrylamide)" RELATED [SUBMITTER:] synonym: "C11H18N2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:53199 name: poly(amido amine) def: "A polymer composed of amino (-NH2) and amido (-C(=O)NH-) units." [] synonym: "polyamidoamine" RELATED [ChEBI:] synonym: "PAMAM" RELATED [ChEBI:] synonym: "poly(amidoamine)" RELATED [ChEBI:] synonym: "poly(amido-amine)" RELATED [ChEBI:] is_a: CHEBI:53310 [Term] id: CHEBI:37577 name: heteroatomic molecular entity def: "A molecular entity consisting of two or more chemical elements." [] synonym: "heteroatomic molecular entities" RELATED [ChEBI:] synonym: "chemical compound" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:35504 name: addition compound def: "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds." [] synonym: "addition compounds" RELATED [ChEBI:] is_a: CHEBI:37577 [Term] id: CHEBI:26491 name: quinhydrone def: "An addition compound that has formula C12H10O4." [] synonym: "Chinhydron" RELATED [ChemIDplus:] synonym: "green hydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "p-benzoquinhydrone" RELATED [ChemIDplus:] synonym: "cyclohexa-2,5-diene-1,4-dione--benzene-1,4-diol (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "p-benzoquinone--hydroquinone compound (1:1)" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)cc1.O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJXVNRFAQSMAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3919222 "Beilstein Registry Number" xref: ChemIDplus:106-34-3 "CAS Registry Number" xref: NIST Chemistry WebBook:106-34-3 "CAS Registry Number" xref: Gmelin:253527 "Gmelin Registry Number" is_a: CHEBI:35504 [Term] id: CHEBI:33240 name: coordination entity def: "An assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands)." [] synonym: "coordination entity" EXACT IUPAC_NAME [IUPAC:] synonym: "coordination entities" EXACT IUPAC_NAME [IUPAC:] synonym: "coordination compounds" RELATED [ChEBI:] is_a: CHEBI:37577 [Term] id: CHEBI:37442 name: coronate def: "A chelate complex of crown compound (coronand)." [] synonym: "coronados" RELATED [IUPAC:] synonym: "coronates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33240 [Term] id: CHEBI:50312 name: onium compound is_a: CHEBI:37577 [Term] id: CHEBI:50313 name: onium cation def: "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families." [] synonym: "onium cations" EXACT IUPAC_NAME [IUPAC:] synonym: "onium ions" RELATED [ChEBI:] synonym: "onium cations" RELATED [ChEBI:] synonym: "onium ion" RELATED [ChEBI:] is_a: CHEBI:50312 [Term] id: CHEBI:50314 name: fluoronium def: "An onium cation that has formula FH2." [] synonym: "fluoranium" EXACT IUPAC_NAME [IUPAC:] synonym: "[FH2](+)" RELATED [ChEBI:] synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2F(+)" RELATED [IUPAC:] synonym: "FH2" RELATED FORMULA [ChEBI:] synonym: "[H][F+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNESUKSMQODWNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:29228 [Term] id: CHEBI:50315 name: chloronium def: "An onium cation that has formula ClH2." [] synonym: "chloranium" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClH2](+)" RELATED [IUPAC:] synonym: "H2Cl(+)" RELATED [IUPAC:] synonym: "chloronium" EXACT IUPAC_NAME [IUPAC:] synonym: "ClH2" RELATED FORMULA [ChEBI:] synonym: "[H][Cl+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGJWHVUMEJASKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:331 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:17883 [Term] id: CHEBI:50316 name: bromonium def: "An onium cation that has formula BrH2." [] synonym: "H2Br(+)" RELATED [IUPAC:] synonym: "bromanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[BrH2](+)" RELATED [ChEBI:] synonym: "bromonium" EXACT IUPAC_NAME [IUPAC:] synonym: "BrH2" RELATED FORMULA [ChEBI:] synonym: "[H][Br+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWNNBBVLEFUBNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:719134 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:47266 [Term] id: CHEBI:50317 name: iodonium def: "An onium cation that has formula H2I." [] synonym: "H2I(+)" RELATED [IUPAC:] synonym: "iodonium" EXACT IUPAC_NAME [IUPAC:] synonym: "iodanium" EXACT IUPAC_NAME [IUPAC:] synonym: "[IH2](+)" RELATED [IUPAC:] synonym: "H2I" RELATED FORMULA [ChEBI:] synonym: "[H][I+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2I/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYSGNNHQQTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1425841 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:43451 [Term] id: CHEBI:33731 name: cluster def: "A cluster is a number of metal centres grouped close together which can have direct metal bonding interactions or interactions through a bridging ligand, but are not necessarily held together by these interactions." [] synonym: "cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "polynuclear clusters" EXACT IUPAC_NAME [IUPAC:] synonym: "clusters" RELATED [ChEBI:] synonym: "cluster compound" RELATED [ChEBI:] synonym: "cluster compounds" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:33732 name: homonuclear cluster synonym: "homonuclear clusters" RELATED [ChEBI:] synonym: "homonuclear cluster" EXACT [ChEBI:] synonym: "homo-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33731 [Term] id: CHEBI:33735 name: polyboron cluster synonym: "cluster compounds of boron" EXACT IUPAC_NAME [IUPAC:] synonym: "polyboron clusters" RELATED [ChEBI:] is_a: CHEBI:33732 [Term] id: CHEBI:33733 name: heteronuclear cluster synonym: "heteronuclear clusters" RELATED [ChEBI:] synonym: "heteronuclear cluster" EXACT [ChEBI:] synonym: "hetero-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33731 [Term] id: CHEBI:25214 name: metal-sulfur cluster def: "A metal-sulfur cluster is a unit comprising two or more metal atoms and bridging sulfur ligand(s)." [] synonym: "metallo-sulfur cluster" RELATED [ChEBI:] synonym: "metal-sulfur clusters" RELATED [ChEBI:] relationship: has_role CHEBI:26348 is_a: CHEBI:33733 [Term] id: CHEBI:60400 name: nickel-iron-sulfur cluster def: "A metal-sulfur cluster comprising both nickel and iron atoms and bridging sulfur ligands." [] synonym: "Ni/Fe/S cluster" RELATED [SUBMITTER:] is_a: CHEBI:25214 [Term] id: CHEBI:47739 name: NiFe4S4 cluster def: "A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4." [] synonym: "nickel-iron-sulfur cluster" RELATED [UniProt:] synonym: "Fe4NiS4" RELATED FORMULA [ChEBI:] synonym: "[Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.Ni.4S" RELATED InChI [ChEBI:] synonym: "InChIKey=QGLWBXDZIHZONR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60400 [Term] id: CHEBI:61258 name: NiFe3S4 cluster def: "A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms in a cubane-type structure with the ratio Ni:Fe:S = 1:4:4." [] synonym: "Fe3NS4" RELATED FORMULA [ChEBI:] synonym: "N12[S]3[Fe]4[S]1[Fe]1[S]2[Fe]3[S]41" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Fe.NS3.S/c;;;2-1(3)4;" RELATED InChI [ChEBI:] synonym: "InChIKey=KRSJMAHCMKNXSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1584775 "PubMed citation" is_a: CHEBI:60400 [Term] id: CHEBI:37896 name: metal-oxygen cluster synonym: "metal-oxygen cluster" EXACT [ChEBI:] synonym: "metal-oxygen clusters" RELATED [ChEBI:] is_a: CHEBI:33733 [Term] id: CHEBI:60905 name: metal-sulfur-oxygen cluster def: "A heteronuclear cluster comprising two or more metal atoms and both bridging sulfur and oxygen ligands." [] synonym: "metallo-sulfur-oxygen cluster" RELATED [ChEBI:] synonym: "metallo-sulfur-oxygen clusters" RELATED [ChEBI:] synonym: "metal-sulfur-oxygen clusters" RELATED [ChEBI:] is_a: CHEBI:33733 [Term] id: CHEBI:60519 name: Fe4S2O2 iron-sulfur-oxygen cluster def: "A hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands" [] synonym: "hybrid 4Fe-2O-2S cluster" RELATED [UniProt:] synonym: "Fe4HO2S2" RELATED FORMULA [ChEBI:] synonym: "O[Fe]1S[Fe](O[Fe])[S]1[Fe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4Fe.H2O.O.2S/h;;;;1H2;;;/q;;;+1;;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICWPBAJVFMVGN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:FSO "PDBeChem" is_a: CHEBI:60905 [Term] id: CHEBI:50795 name: nanostructure def: "A nanometre sized object." [] synonym: "nanoestructura" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:50796 name: nanotube def: "A nanometre sized tube composed of either organic or inorganic substances." [] synonym: "nanotubo" RELATED [ChEBI:] synonym: "Nanoroehre" RELATED [ChEBI:] synonym: "Nanoroehren" RELATED [ChEBI:] synonym: "nanotubos" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:50808 name: nitrogen-doped carbon nanotube def: "A carbon nanotube grown in a nitrogen-rich atmosphere, in which a small percentage of carbon atoms have been replaced by nitrogen atoms." [] synonym: "CxNy nanotube" RELATED [ChEBI:] synonym: "CNx nanotube" RELATED [ChEBI:] synonym: "N-doped carbon nanotube" RELATED [ChEBI:] synonym: "CxNy nanotubes" RELATED [ChEBI:] synonym: "N-doped carbon nanotubes" RELATED [ChEBI:] synonym: "nitrogen-doped carbon nanotubes" RELATED [ChEBI:] synonym: "CNx nanotubes" RELATED [ChEBI:] is_a: CHEBI:50796 [Term] id: CHEBI:50809 name: boron-doped carbon nanotube def: "Carbon nanotubes grown in a boron-rich atmosphere, in which a small percentage of carbon atoms have been replaced by boron atoms." [] synonym: "B-doped carbon nanotube" RELATED [ChEBI:] synonym: "boron-doped carbon nanotubes" RELATED [ChEBI:] synonym: "CBx nanotube" RELATED [ChEBI:] synonym: "CxBy nanotube" RELATED [ChEBI:] synonym: "boron-carbon nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 [Term] id: CHEBI:50810 name: boron-carbon-nitrogen nanotube def: "A carbon nanotube grown in a boron- and nitrogen-rich atmosphere in which some of the carbon atoms have been replaced by B and N atoms in the order C > B > N." [] synonym: "boron-carbon-nitrogen nanotubes" RELATED [ChEBI:] synonym: "B-C-N nanotube" RELATED [ChEBI:] synonym: "BxCyNz nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 [Term] id: CHEBI:50880 name: titanate nanotube def: "A nanotube primarily composed of H2TinO2n+1 where the H atoms can be substituted by metal atoms." [] is_a: CHEBI:50796 [Term] id: CHEBI:52137 name: trititanate nanotube def: "A nanotube primarily composed of H2Ti3O7 where the H atoms can be substituted by metal atoms." [] is_a: CHEBI:50880 [Term] id: CHEBI:50881 name: helical rosette nanotube def: "Organic nanotubes which self-assemble from macrocycles." [] synonym: "HRN" RELATED [ChEBI:] synonym: "helical rosette nanotubes" RELATED [ChEBI:] is_a: CHEBI:50796 [Term] id: CHEBI:52519 name: nitrogen-doped titanium dioxide nanotube def: "A titanium dioxide nanotube in which a small percentage of oxygen atoms have been replaced by nitrogen atoms." [] synonym: "TiO2-xNx nanotube" RELATED [ChEBI:] synonym: "nitrogen-doped titania nanotube" RELATED [ChEBI:] synonym: "N-doped TiO2 nanotube" RELATED [ChEBI:] synonym: "N-doped titanium dioxide nanotube" RELATED [ChEBI:] synonym: "nitrogen-doped TiO2 nanotube" RELATED [ChEBI:] synonym: "N-doped titania nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 [Term] id: CHEBI:50803 name: nanoparticle def: "A nanosized spherical or capsule-shaped structure." [] synonym: "Nanoteilchen" RELATED [ChEBI:] synonym: "nanoparticles" RELATED [ChEBI:] synonym: "nanoparticula" RELATED [ChEBI:] synonym: "NP" RELATED [ChEBI:] synonym: "nanoparticule" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:50804 name: nanoshell def: "A nanoparticle composed of a metallic shell (e.g. gold) surrounding a semiconductor (e.g. silicon)." [] is_a: CHEBI:50803 [Term] id: CHEBI:52855 name: inorganic nanoparticle def: "A nanoparticle that contains no carbon." [] synonym: "inorganic nanoparticles" RELATED [ChEBI:] is_a: CHEBI:50803 [Term] id: CHEBI:52733 name: dieuropium trioxide nanoparticle def: "A nanoparticle consisting of dieuropium trioxide." [] synonym: "Eu2O3 nanoparticle" RELATED [ChEBI:] synonym: "dieuropium trioxide nanoparticles" RELATED [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:52855 [Term] id: CHEBI:52522 name: bimetallic nanoparticle def: "A nanoparticle consiting of a metal core covered with a thin coating of a different metal." [] is_a: CHEBI:52855 [Term] id: CHEBI:52523 name: palladium-gold nanoparticle def: "A gold nanoparticle covered with a thin coat of palladium atoms." [] synonym: "Pd core/Au shell bimetallic nanoparticle" RELATED [ChEBI:] synonym: "Pd/Au NP" RELATED [ChEBI:] synonym: "PdAu nanoparticle" RELATED [ChEBI:] synonym: "Pd/Au nanoparticle" RELATED [ChEBI:] synonym: "Pd-Au bimetallic nanoparticle" RELATED [ChEBI:] synonym: "bimetallic PdAu nanoparticle" RELATED [ChEBI:] synonym: "PdAu bimetallic nanoparticle" RELATED [ChEBI:] synonym: "Pd-Au nanoparticle" RELATED [ChEBI:] synonym: "Pd-on-Au nanoparticle" RELATED [ChEBI:] is_a: CHEBI:52522 [Term] id: CHEBI:50805 name: nanorod def: "A nanoscale rod composed of either metallic or semiconducting material or a mixture of both." [] synonym: "nanorods" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:52521 name: antimony-doped zinc oxide nanorod def: "A zinc oxide nanorod containing a small percentage of antimony atoms." [] synonym: "Sb-doped ZnO nanorod" RELATED [ChEBI:] synonym: "antimony-doped ZnO nanorod" RELATED [ChEBI:] synonym: "Sb-doped zinc oxide nanorod" RELATED [ChEBI:] is_a: CHEBI:50805 [Term] id: CHEBI:50853 name: quantum dot def: "A nanometre sized semiconducting particle, whose excitons (electron-hole pairs) are confined in three spatial dimensions." [] synonym: "QD" RELATED [ChEBI:] synonym: "punto cuantico" RELATED [ChEBI:] synonym: "point quantique" RELATED [ChEBI:] synonym: "Quantenpunkt" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:52710 name: catskill green 540 def: "A quantum dot fluorescent dye with an emission wavelength of 540 nm." [] synonym: "Evitag540" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52747 name: hops yellow 560 def: "A quantum dot fluorescent dye with an emission wavelength of 560 nm." [] synonym: "Evitag 560" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52754 name: Qdot 525 def: "A quantum dot fluorescent dye with an emission wavelength of 524 nm." [] synonym: "Quantum Dot 525" RELATED [ChEBI:] synonym: "QD525" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52755 name: Qdot 565 def: "A quantum dot fluorescent dye with an emission wavelength of 564 nm." [] synonym: "Quantum Dot 565" RELATED [ChEBI:] synonym: "QD565" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52756 name: Qdot 585 def: "A quantum dot fluorescent dye with an emission wavelength of 585 nm." [] synonym: "Quantum Dot 585" RELATED [ChEBI:] synonym: "QD585" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52757 name: Qdot 605 def: "A quantum dot fluorescent dye with an emission wavelength of 604 nm." [] synonym: "QD605" RELATED [ChEBI:] synonym: "Quantum Dot 605" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52759 name: Qdot 655 def: "A quantum dot fluorescent dye with an emission wavelength of 654 nm." [] synonym: "Quantum Dot 655" RELATED [ChEBI:] synonym: "QD655" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52760 name: Qdot 705 def: "A quantum dot fluorescent dye with an emission wavelength of 706 nm." [] synonym: "Quantum Dot 705" RELATED [ChEBI:] synonym: "QD705" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52762 name: Qdot 800 def: "A quantum dot fluorescent dye with an emission wavelength of 799 nm." [] synonym: "QD800" RELATED [ChEBI:] synonym: "Quantum Dot 800" RELATED [ChEBI:] is_a: CHEBI:50853 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52518 name: nanofibre def: "A fibre with a diameter of approximately 100 nm." [] synonym: "nanofiber" RELATED [ChEBI:] synonym: "nano-fibre" RELATED [ChEBI:] synonym: "nano-fiber" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:52529 name: nanocrystal def: "Crystalline aggregates of atoms (100-10,000 atoms) with a diameter of approximately 10 nm." [] is_a: CHEBI:50795 [Term] id: CHEBI:52660 name: adirondack green 520 def: "A nanocrystalline fluorescent dye with an emission wavelength of 520 nm." [] synonym: "Evitag520" RELATED [ChEBI:] is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52674 name: cadmium telluride nanocrystal def: "A nanocrystal consisting of cadmium telluride." [] is_a: CHEBI:52529 [Term] id: CHEBI:52659 name: adams apple red 680 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 680 nm." [] synonym: "Evitag-CdTe680" RELATED [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:52674 [Term] id: CHEBI:52746 name: hemo red 720 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 720 nm." [] synonym: "Evitag CdTe720" RELATED [ChEBI:] is_a: CHEBI:52674 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52769 name: snake-eye red 900 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 878 nm." [] synonym: "EvitagCdTe900" RELATED [ChEBI:] is_a: CHEBI:52674 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52734 name: birch yellow 580 def: "A nanocrystalline fluorescent dye with an emission wavelength of 581 nm." [] synonym: "Evitag580" RELATED [ChEBI:] is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52744 name: fort orange 600 def: "A nanocrystalline fluorescent dye with an emission wavelength of 600 nm." [] synonym: "Evitag600" RELATED [ChEBI:] is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52750 name: Lake Placid 490 def: "A nanocrystalline fluorescent dye with an emission wavelength of 490 nm." [] synonym: "Evitag490" RELATED [ChEBI:] is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52752 name: maple red-orange 620 def: "A nanocrystalline fluorescent dye with an emission wavelength of 620 nm." [] synonym: "Evitag620" RELATED [ChEBI:] is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52776 name: topaz is_a: CHEBI:52529 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52854 name: gold nanocrystal def: "A nanocrystal composed of gold." [] synonym: "gold nanocrystals" RELATED [ChEBI:] synonym: "Au nanocrystal" RELATED [SUBMITTER:] synonym: "Au nanocrystals" RELATED [ChEBI:] is_a: CHEBI:52529 [Term] id: CHEBI:52530 name: nanoribbon def: "A ribbon with nanometre width." [] synonym: "nano-ribbon" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:52531 name: nanosheet def: "A sheet with nanometre thickness." [] synonym: "nano-sheet" RELATED [ChEBI:] is_a: CHEBI:50795 [Term] id: CHEBI:52593 name: nanowire def: "A nanometre-sized wire composed of either organic or inorganic substances." [] is_a: CHEBI:50795 [Term] id: CHEBI:50967 name: non-covalently-bound molecular entity def: "Systems consisting of two or more molecular entities held together by non-covalent interactions." [] synonym: "non-covalently-bound molecular entities" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:50959 name: mechanically-interlocked molecular entity def: "Systems consisting of two or more molecular entities that are held together by their topology such that they cannot be separated without breaking bonds." [] synonym: "mechanically-interlocked compounds" RELATED [ChEBI:] synonym: "mechanically-interlocked molecules" RELATED [ChEBI:] synonym: "mechanically-interlocked molecular entities" RELATED [ChEBI:] is_a: CHEBI:50967 [Term] id: CHEBI:50960 name: catenane def: "Mechanically-interlocked molecular entities where the constituent macrocyclic molecular entities are interlocked like links on a chain." [] synonym: "catenanes" EXACT IUPAC_NAME [IUPAC:] synonym: "Catenan" RELATED [ChEBI:] synonym: "catena compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50959 [Term] id: CHEBI:50965 name: [2]catenane def: "A catenane consisting of two interlocked macrocycles." [] synonym: "[2]catenanes" RELATED [ChEBI:] is_a: CHEBI:50960 [Term] id: CHEBI:50966 name: [3]catenane def: "A catenane consisting of three interlocked macrocycles." [] synonym: "[3]catenanes" RELATED [ChEBI:] is_a: CHEBI:50960 [Term] id: CHEBI:50961 name: rotaxane def: "A system in which at least one macrocycle encloses another, rod-like molecule (shaft) having end groups too large to pass through the ring opening, and thus holds the rod-like molecule in position without covalent bonding." [] synonym: "Rotaxan" RELATED [ChEBI:] synonym: "rotaxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50959 [Term] id: CHEBI:50962 name: [2]rotaxane def: "Rotaxane consisting of a single shaft and single macrocycle." [] synonym: "[2]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 [Term] id: CHEBI:50963 name: [3]rotaxane def: "Rotaxanes consisting of a single shaft and two macrocycles." [] synonym: "[3]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 [Term] id: CHEBI:50964 name: [4]rotaxane def: "Rotaxanes consisting of a single shaft and three macrocycles." [] synonym: "[4]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 [Term] id: CHEBI:39022 name: inclusion compound def: "A complex in which one component (the host) forms a cavity or, in the case of a crystal, a crystal lattice containing spaces in the shape of long tunnels or channels in which molecular entities of a second chemical species (the guest) are located. There is no covalent bonding between guest and host, the attraction being generally due to van der Waals forces." [] synonym: "inclusion compounds" RELATED [ChEBI:] synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC:] synonym: "compuestos de inclusion" RELATED [IUPAC:] synonym: "compuesto de inclusion" RELATED [IUPAC:] synonym: "inclusion complex" RELATED [IUPAC:] synonym: "compose d'inclusion" RELATED [IUPAC:] is_a: CHEBI:50967 [Term] id: CHEBI:39024 name: clathrate compound def: "Inclusion compound in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules." [] synonym: "clathrate" RELATED [IUPAC:] synonym: "cage compound" RELATED [IUPAC:] synonym: "compuesto de clatrato" RELATED [ChEBI:] synonym: "Klathrat" RELATED [ChEBI:] synonym: "clathrate compounds" RELATED [ChEBI:] synonym: "Klathratverbindung" RELATED [ChEBI:] synonym: "clatratos" RELATED [IUPAC:] synonym: "Clathratverbindung" RELATED [ChEBI:] synonym: "Clathrat" RELATED [ChEBI:] synonym: "clatrato" RELATED [IUPAC:] synonym: "clathrates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:39022 [Term] id: CHEBI:35365 name: metal oxide cage compound synonym: "metal oxide cage compounds" RELATED [ChEBI:] synonym: "metal oxide cage" RELATED [ChEBI:] synonym: "metal oxide cage complex" RELATED [ChEBI:] is_a: CHEBI:39024 [Term] id: CHEBI:51437 name: cucurbituril clathrate synonym: "cucurbituril clathrates" RELATED [ChEBI:] is_a: CHEBI:39024 [Term] id: CHEBI:50968 name: pseudorotaxane def: "A system consisting of a macrocycle non-covalently bound to a spindle molecule." [] synonym: "pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50967 [Term] id: CHEBI:50969 name: [2]pseudorotaxane def: "Pseudorotaxane consisting of a single macrocycle and a spindle molecule." [] synonym: "[2]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 [Term] id: CHEBI:50970 name: [3]pseudorotaxane def: "Pseudorotaxane consisting of two macrocycles and a spindle molecule." [] synonym: "[3]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 [Term] id: CHEBI:50971 name: [4]pseudorotaxane def: "Pseudorotaxane consisting of three macrocycles and a spindle molecule." [] synonym: "[4]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 [Term] id: CHEBI:46617 name: exotic molecular entity def: "A molecular entity in which one or more sub-atomic particles have been replaced by other particles of the same charge." [] synonym: "exotic molecular entities" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:46618 name: muonium molecular entity def: "A type of exotic molecular entity in which an electron is replaced by a muon." [] synonym: "muonium molecular entity" EXACT [ChEBI:] synonym: "muonium molecular entities" RELATED [ChEBI:] is_a: CHEBI:46617 [Term] id: CHEBI:30213 name: muonium def: "Atom-like particle consisting of a positive muon and an electron." [] synonym: "muonium" EXACT IUPAC_NAME [IUPAC:] synonym: "mu(+)e(-)" RELATED [IUPAC:] synonym: "Mu(.)" RELATED [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] synonym: "[*]" RELATED SMILES [ChEBI:] relationship: has_part CHEBI:30214 relationship: has_part CHEBI:10545 is_a: CHEBI:46618 [Term] id: CHEBI:30215 name: muonide synonym: "muonide" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu(-)" RELATED [IUPAC:] synonym: "mu(+)(e(-))2" RELATED [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] synonym: "*" RELATED SMILES [ChEBI:] relationship: has_part CHEBI:30214 relationship: has_part CHEBI:10545 is_a: CHEBI:46618 [Term] id: CHEBI:46620 name: dimuonium synonym: "Mu2" RELATED [IUPAC:] synonym: "(mu(+)e(-))2" RELATED [ChEBI:] synonym: "dimuonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu2" RELATED FORMULA [ChEBI:] synonym: "**" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46621 name: muonic muonium def: "Atom-like pair of particles consisting of a muon and an antimuon." [] synonym: "muonic muonium" EXACT IUPAC_NAME [IUPAC:] synonym: "mu(+)mu(-)" RELATED [IUPAC:] is_a: CHEBI:46618 [Term] id: CHEBI:46622 name: hydrogen muonium oxide synonym: "HMuO" RELATED [IUPAC:] synonym: "hydrogen muonium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HOMu" RELATED [ChEBI:] synonym: "MuOH" RELATED [ChEBI:] synonym: "muoniooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "HMuO" RELATED FORMULA [ChEBI:] synonym: "[H]O*" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46623 name: muonium protium oxide synonym: "(1)HMuO" RELATED [IUPAC:] synonym: "(1)HOMu" RELATED [ChEBI:] synonym: "muonium protium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HMuO" RELATED FORMULA [ChEBI:] synonym: "[1H]O*" RELATED SMILES [ChEBI:] is_a: CHEBI:46622 [Term] id: CHEBI:46624 name: sodium muonide synonym: "sodium muonide" EXACT IUPAC_NAME [IUPAC:] synonym: "NaMu" RELATED [IUPAC:] synonym: "MuNa" RELATED FORMULA [ChEBI:] synonym: "[Na]*" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46625 name: muonium chloride synonym: "MuCl" RELATED [IUPAC:] synonym: "muonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClMu" RELATED FORMULA [ChEBI:] synonym: "Cl*" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46626 name: muoniomethane synonym: "CH3Mu" RELATED [IUPAC:] synonym: "muoniomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3Mu" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([H])*" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46627 name: hydrogen muonium synonym: "HMu" RELATED [IUPAC:] synonym: "hydrogen muonium" EXACT IUPAC_NAME [IUPAC:] synonym: "HMu" RELATED FORMULA [ChEBI:] synonym: "*[H]" RELATED SMILES [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46628 name: muonium protium synonym: "*[1H]" RELATED SMILES [ChEBI:] is_a: CHEBI:46627 [Term] id: CHEBI:46619 name: positronium molecular entity def: "A type of exotic molecular entity in which an electron and a positron are bound together as a long-lived metastable state." [] synonym: "positronium molecular entity" EXACT [ChEBI:] synonym: "positronium molecular entities" RELATED [ChEBI:] is_a: CHEBI:46617 [Term] id: CHEBI:30224 name: positronium def: "Atom-like pair of particles consisting of an anti-electron (positron) and an electron." [] synonym: "e(+)e(-)" RELATED [IUPAC:] synonym: "Ps" RELATED [ChEBI:] synonym: "positronium" EXACT IUPAC_NAME [IUPAC:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "*" RELATED SMILES [ChEBI:] relationship: has_part CHEBI:10545 relationship: has_part CHEBI:30225 is_a: CHEBI:46619 [Term] id: CHEBI:46652 name: para-positronium def: "The singlet state of positronium with electron and positron having antiparallel spins (S=0)." [] synonym: "parapositronium" RELATED [ChEBI:] synonym: "p-Ps" RELATED [ChEBI:] is_a: CHEBI:30224 [Term] id: CHEBI:46653 name: ortho-positronium def: "The triplet state of positronium with electron and positron having parallel spins (S=1)." [] synonym: "o-Ps" RELATED [ChEBI:] synonym: "orthopositronium" RELATED [ChEBI:] is_a: CHEBI:30224 [Term] id: CHEBI:46616 name: dipositronium synonym: "(e(+)e(-))2" RELATED [ChEBI:] synonym: "Ps2" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "**" RELATED SMILES [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46710 name: positronium(1-) synonym: "Ps(-)" RELATED [ChEBI:] synonym: "e(+)e(-)e(-)" RELATED [ChEBI:] synonym: "positronium anion" RELATED [ChEBI:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*-]" RELATED SMILES [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46711 name: positronium hydride synonym: "HPs" RELATED [ChEBI:] synonym: "PsH" RELATED [ChEBI:] synonym: "e(+)H(-)" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "*[H]" RELATED SMILES [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46712 name: positronium protide synonym: "Ps(1)H" RELATED [ChEBI:] synonym: "p(+)e(-)e(+)e(-)" RELATED [ChEBI:] synonym: "(1)HPs" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "*[1H]" RELATED SMILES [ChEBI:] is_a: CHEBI:46711 [Term] id: CHEBI:24433 name: group def: "A defined linked collection of atoms or a single atom within a molecular entity." [] synonym: "Rest" RELATED [ChEBI:] synonym: "Gruppe" RELATED [ChEBI:] synonym: "groupe" RELATED [IUPAC:] synonym: "grupos" RELATED [IUPAC:] synonym: "grupo" RELATED [IUPAC:] synonym: "group" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24431 relationship: has_part CHEBI:33250 [Term] id: CHEBI:33246 name: inorganic group def: "Any substituent group which does not contain carbon." [] synonym: "inorganic groups" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:43176 name: hydroxy group alt_id: CHEBI:24706 alt_id: CHEBI:43171 synonym: "hydroxyl" RELATED [ChEBI:] synonym: "hydroxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OH" RELATED [IUPAC:] synonym: "hydroxyl group" RELATED [ChEBI:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXY GROUP" EXACT [PDBeChem:] synonym: "HO" RELATED FORMULA [ChEBI:] xref: PDBeChem:HYD "PDBeChem" is_a: CHEBI:33246 [Term] id: CHEBI:47854 name: halo group synonym: "halido group" RELATED [ChEBI:] synonym: "halo groups" RELATED [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:48229 name: phosphoramidochloridoyl group synonym: "amino(chloro)oxido-lambda(5)-phosphanyl" RELATED [IUPAC:] synonym: "phosphoramidochloridoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-P(O)(NH2)Cl" RELATED [IUPAC:] synonym: "amidochlorophosphoryl" RELATED [IUPAC:] synonym: "ClH2NOP" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:48265 name: S-aminosulfonodiimidoyl group is_a: CHEBI:33246 [Term] id: CHEBI:48252 name: aminosulfanyl group is_a: CHEBI:33246 [Term] id: CHEBI:29822 name: sulfinyl group synonym: "sulfinyl" EXACT IUPAC_NAME [IUPAC:] synonym: ">SO" RELATED [IUPAC:] synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thionyl" RELATED [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:29785 name: nitro group synonym: "nitro" EXACT IUPAC_NAME [IUPAC:] synonym: "-NO2" RELATED [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 is_a: CHEBI:51144 [Term] id: CHEBI:35801 name: nitroso group synonym: "-N=O" RELATED [IUPAC:] synonym: "nitroso" EXACT IUPAC_NAME [IUPAC:] synonym: "O=N-" RELATED [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 is_a: CHEBI:51144 [Term] id: CHEBI:46629 name: oxo group alt_id: CHEBI:29353 alt_id: CHEBI:44607 synonym: "=O" RELATED [IUPAC:] synonym: "oxo" EXACT IUPAC_NAME [IUPAC:] synonym: "OXO GROUP" EXACT [PDBeChem:] synonym: "O" RELATED FORMULA [ChEBI:] xref: PDBeChem:OXO "PDBeChem" is_a: CHEBI:33246 [Term] id: CHEBI:29369 name: peroxy group synonym: "peroxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OO-" RELATED [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:29792 name: hydroperoxy group synonym: "hydroperoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "-OOH" RELATED [IUPAC:] synonym: "dioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:30274 name: arsoryl group synonym: "oxo-lambda(5)-arsanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: ">As(O)-" RELATED [IUPAC:] synonym: "arsenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:29849 name: arsonoylidene group synonym: "oxo-lambda(5)-arsanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "arsonoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=AsH(O)" RELATED [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:30275 name: arsorylidene group synonym: "arsorylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=As(O)-" RELATED [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:30276 name: arsorylidyne group synonym: "oxo-lambda(5)-arsanylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "#As(O)" RELATED [IUPAC:] synonym: "arsorylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:30227 name: azanediidyl group synonym: "-N(2-)" RELATED [IUPAC:] synonym: "azanediidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 is_a: CHEBI:64776 [Term] id: CHEBI:30230 name: azanylidyne group synonym: "azanylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "#N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:29829 name: sulfinimidoyl group synonym: ">S(=NH)" RELATED [IUPAC:] synonym: "sulfinimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "imino-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:29354 name: oxy group synonym: "-O-" RELATED [ChEBI:] synonym: ">O" RELATED [IUPAC:] synonym: "oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:51870 name: boryl group def: "A univalent group of formula BRR' (where R or R' can be H) with the free valency at the boron atom." [] synonym: "boryl groups" RELATED [ChEBI:] synonym: "BR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:52899 name: aza group def: "A group used specifically for instances where nitrogen replaces carbon in a compound, either as the divalent group NH for the group CH2, or a single trivalent nitrogen atom for the group CH." [] synonym: "aza groups" RELATED [ChEBI:] is_a: CHEBI:33246 [Term] id: CHEBI:30229 name: azanylylidene group def: "A group used for compounds where a trivalent N atom replaces the group CH." [] synonym: "azanylylidene" RELATED [IUPAC:] synonym: "-N=" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:52899 [Term] id: CHEBI:36823 name: pseudohalo group synonym: "halogenoid group" RELATED [ChEBI:] synonym: "pseudohalogen group" RELATED [IUPAC:] synonym: "pseudohalo groups" RELATED [ChEBI:] synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalido group" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:36825 name: azido group synonym: "-N3" RELATED [IUPAC:] synonym: "N3-" RELATED [IUPAC:] synonym: "azido" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 [Term] id: CHEBI:51100 name: sulfonyl groups def: "Groups containing a sulfur atom doubly-bonded to two oxygen atoms." [] is_a: CHEBI:24433 [Term] id: CHEBI:51101 name: brosyl group synonym: "(4-bromophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Bs group" RELATED [ChEBI:] synonym: "(4-bromophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4BrO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51102 name: nosyl group def: "A sulfonyl group having 4-nitrophenyl as the S-substituent." [] synonym: "(4-nitrophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ns group" RELATED [ChEBI:] synonym: "(4-nitrophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 relationship: has_role CHEBI:51087 [Term] id: CHEBI:52916 name: phenylsulfonyl group def: "A sulfonyl group with a phenyl substituent." [] synonym: "benzenesulfonyl group" RELATED [ChEBI:] synonym: "benzenesulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylsulfonyl" RELATED [ChEBI:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 relationship: has_role CHEBI:51087 [Term] id: CHEBI:51144 name: nitrogen group synonym: "nitrogen-containing group" RELATED [ChEBI:] synonym: "nitrogen group" EXACT [ChEBI:] synonym: "nitrogenous group" RELATED [ChEBI:] synonym: "nitrogen groups" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:51142 name: amino groups synonym: "amine groups" RELATED [ChEBI:] is_a: CHEBI:51144 [Term] id: CHEBI:51145 name: secondary amino group synonym: "secondary amine group" RELATED [ChEBI:] synonym: "HNR" RELATED FORMULA [ChEBI:] is_a: CHEBI:51142 [Term] id: CHEBI:51146 name: tertiary amino group synonym: "tertiary amine group" RELATED [ChEBI:] synonym: "NR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51142 [Term] id: CHEBI:51253 name: cyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of a cyclic compound." [] synonym: "cyclyl groups" RELATED [ChEBI:] synonym: "cyclic group" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:48271 name: heterocyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of a heterocyclic compound." [] synonym: "grupos heterociclicos" RELATED [IUPAC:] synonym: "groupe heterocyclyle" RELATED [IUPAC:] synonym: "heterocyclyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51253 [Term] id: CHEBI:60200 name: perylene skeleton def: "An arene skeleton consisting of two naphthalene skeleta bonded to each other at the 1- and 7- positions." [] synonym: "C20" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:64730 name: collagen cross-link def: "A group that links two or more collagen chains to one another." [] synonym: "collagen cross-links" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:64732 name: dehydro-hydroxylysino-norleucine cross-link def: "A collagen cross-link having an aldimine-type structure, formed by condensation of a telopeptide lysine-aldehyde with a helical hydroxylysine residue." [] synonym: "deH-HLNL" RELATED [ChEBI:] synonym: "C12H19N3O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64748 name: dehydro-lysinonorleucine cross-link def: "A collagen cross-link having an aldimine-type structure, formed by condensation of a telopeptide lysine-aldehyde with a helical lysine residue." [] synonym: "deH-LNL" RELATED [ChEBI:] synonym: "C12H19N3O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64749 name: hydroxylysino-5-ketonorleucine cross-link def: "A collagen cross-link having an keto-imine-type structure, formed by condensation of a telopeptide hydroxylysine-aldehyde with the epsilon-amino group of a helical hydroxylysine residue and a subsequent spontaneous Amadori rearrangement of the resulting Schiff base." [] synonym: "HLKNL" RELATED [ChEBI:] synonym: "C12H19N3O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64750 name: lysino-5-ketonorleucine cross-link def: "A collagen cross-link having an keto-imine-type structure, formed by condensation of a telopeptide hydroxylysine-aldehyde with a helical lysine residue and a subsequent Amadori rearrangement." [] synonym: "LKNL" RELATED [ChEBI:] synonym: "C12H19N3O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64751 name: histidino-hydroxylysinoleucine cross-link def: "A collagen cross-link formed by spontaneous reaction of a dehydro-hydroxylysino-norleucine cross-link (deH-HLNL; CHEBI:64732) with a histidine residue." [] synonym: "HHL" RELATED [ChEBI:] synonym: "C18H26N6O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64752 name: hydroxylysyl-pyridinoline cross-link def: "A collagen cross-link formed from two hydroxylysyl-aldehyde residues and a helical hydroxylysine residue." [] synonym: "HL-Pyr" RELATED [ChEBI:] synonym: "C18H23N4O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64753 name: lysyl-pyridinoline cross-link def: "A collagen cross-link formed from two hydroxylysine residues and a helical lysine residue." [] synonym: "L-Pyr" RELATED [ChEBI:] synonym: "C18H23N4O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64756 name: hydroxylysyl-pyrrole cross-link def: "A collagen cross-link postulated to be formed from the reaction of a telopeptidyl lysine-aldehyde and the immature cross-link hydroxylysino-5-ketonorleucine (HLKNL, CHEBI:64749)." [] synonym: "HL-Pyrrole" RELATED [ChEBI:] synonym: "C18H24N4O4" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64759 name: lysyl-pyrrole cross-link def: "A collagen cross-link postulated to be formed from the reaction of a telopeptidyl lysine-aldehyde and the immature cross-link lysino-5-ketonorleucine (LKNL, CHEBI:64750)." [] synonym: "L-Pyrrole" RELATED [ChEBI:] synonym: "C18H24N4O3" RELATED FORMULA [ChEBI:] xref: CiteXplore:9883973 "PubMed citation" is_a: CHEBI:64730 [Term] id: CHEBI:64766 name: cationic group def: "A group that carries an overall positive charge." [] synonym: "cationic groups" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:64769 name: organic cationic group def: "A cationic group that contains carbon." [] synonym: "organic cationic groups" RELATED [ChEBI:] is_a: CHEBI:64766 [Term] id: CHEBI:64724 name: L-histidiniumyl group def: "The organic cationic group formed from L-histidine zwitterion; the major structure at pH 7.3 of the L-histidyl group, formed by protonation of the alpha-amino group." [] synonym: "(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidyl(1+)" RELATED [ChEBI:] synonym: "L-histidyl group" RELATED [UniProt:] synonym: "(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidyl(1+) group" RELATED [ChEBI:] synonym: "C6H9N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:64769 [Term] id: CHEBI:64770 name: inorganic cationic group def: "A cationic group that contains no carbon." [] synonym: "inorganic cationic groups" RELATED [ChEBI:] is_a: CHEBI:64766 [Term] id: CHEBI:64767 name: anionic group def: "A group that carries an overall negative charge." [] synonym: "anionic groups" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:64775 name: organic anionic group def: "An anionic group that contains carbon." [] synonym: "organic anionic groups" RELATED [ChEBI:] is_a: CHEBI:64767 [Term] id: CHEBI:64776 name: inorganic anionic group def: "An anionic group that contains no carbon." [] synonym: "inorganic anionic groups" RELATED [ChEBI:] is_a: CHEBI:64767 [Term] id: CHEBI:29355 name: oxido group synonym: "-O(-)" RELATED [IUPAC:] synonym: "oxido" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:64776 [Term] id: CHEBI:64768 name: zwitterionic group def: "A neutral group having formal unit electrical charges of opposite sign on non-adjacent atoms." [] synonym: "zwitterionic groups" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:64721 name: L-alpha-glutamyl zwitterionic group def: "The zwitterionic group formed from L-glutamic acid; the major structure at pH 7.3 of the L-alpha-glutamyl group, formed by protonation of the alpha-amino group and concomitant deprotonation of the gamma-carboxy group." [] synonym: "L-glutamyl group" RELATED [UniProt:] synonym: "(2S)-2-ammonio-4-carboxylatobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-4-carboxylatobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamyl group zwitterion" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:64768 relationship: is_tautomer_of CHEBI:46855 [Term] id: CHEBI:64720 name: L-alpha-aspartyl zwitterionic group def: "The zwitterionic group formed from L-aspartic acid; the major structure at pH 7.3 of the L-alpha-aspartyl group, formed by protonation of the alpha-amino group and concomitant deprotonation of the gamma-carboxy group." [] synonym: "(2S)-2-azaniumyl-3-carboxylatopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartyl group zwitterion" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-carboxylatopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-aspartyl group zwitterion" RELATED [ChEBI:] synonym: "L-aspartyl group" RELATED [UniProt:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:64768 relationship: is_tautomer_of CHEBI:32462 [Term] id: CHEBI:33250 name: atom alt_id: CHEBI:23907 alt_id: CHEBI:22671 def: "A chemical entity constituting the smallest component of an element having the chemical properties of the element." [] synonym: "element" RELATED [ChEBI:] synonym: "atomo" RELATED [IUPAC:] synonym: "atome" RELATED [IUPAC:] synonym: "atomus" RELATED [ChEBI:] synonym: "atoms" RELATED [ChEBI:] synonym: "atom" EXACT IUPAC_NAME [IUPAC:] synonym: "elements" RELATED [ChEBI:] relationship: has_part CHEBI:33252 relationship: has_part CHEBI:10545 is_a: CHEBI:24431 [Term] id: CHEBI:33318 name: main group element atom def: "An atom belonging to one of the main groups (found in the s- and p- blocks) of the periodic table." [] synonym: "Hauptgruppenelemente" RELATED [ChEBI:] synonym: "main group element" RELATED [ChEBI:] synonym: "main group elements" EXACT IUPAC_NAME [IUPAC:] synonym: "Hauptgruppenelement" RELATED [ChEBI:] is_a: CHEBI:33250 [Term] id: CHEBI:22314 name: alkali metal atom synonym: "Alkalimetall" RELATED [ChEBI:] synonym: "metaux alcalins" RELATED [ChEBI:] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC:] synonym: "Alkalimetalle" RELATED [ChEBI:] synonym: "metal alcalino" RELATED [ChEBI:] synonym: "alkali metal" RELATED [ChEBI:] synonym: "metales alcalinos" RELATED [ChEBI:] synonym: "metal alcalin" RELATED [ChEBI:] is_a: CHEBI:33521 is_a: CHEBI:33318 is_a: CHEBI:33559 [Term] id: CHEBI:26216 name: potassium atom def: "An alkali metal atom that has formula K." [] synonym: "potasio" RELATED [ChEBI:] synonym: "19K" RELATED [IUPAC:] synonym: "kalium" RELATED [IUPAC:] synonym: "potassium" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED [IUPAC:] synonym: "Kalium" RELATED [ChemIDplus:] synonym: "potassium" RELATED [ChEBI:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[K]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLMJMSJWJFRBEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00238 "KEGG COMPOUND" xref: ChemIDplus:7440-09-7 "CAS Registry Number" xref: WebElements:K "WebElements" is_a: CHEBI:22314 relationship: has_role CHEBI:33937 [Term] id: CHEBI:52632 name: potassium-39 atom def: "The stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(39)19K" RELATED [IUPAC:] synonym: "potassium-39" EXACT IUPAC_NAME [IUPAC:] synonym: "(39)K" RELATED [IUPAC:] synonym: "potassium-39" RELATED [ChEBI:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[39K]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLMJMSJWJFRBEC-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26216 [Term] id: CHEBI:26708 name: sodium atom def: "An alkali metal atom that has formula Na." [] synonym: "sodium" RELATED [ChEBI:] synonym: "11Na" RELATED [IUPAC:] synonym: "Natrium" RELATED [ChemIDplus:] synonym: "sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "natrium" RELATED [IUPAC:] synonym: "sodio" RELATED [ChemIDplus:] synonym: "Na" RELATED [IUPAC:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[Na]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na" RELATED InChI [ChEBI:] synonym: "InChIKey=KEAYESYHFKHZAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:775197 "ChEMBL COMPOUND" xref: WebElements:Na "WebElements" xref: Gmelin:16221 "Gmelin Registry Number" xref: ChEBI:C01330 "KEGG COMPOUND" xref: ChemIDplus:7440-23-5 "CAS Registry Number" is_a: CHEBI:22314 [Term] id: CHEBI:52634 name: sodium-23 atom def: "The stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(23)Na" RELATED [IUPAC:] synonym: "sodium-23" EXACT IUPAC_NAME [IUPAC:] synonym: "(23)11Na" RELATED [IUPAC:] synonym: "sodium-23" RELATED [ChEBI:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[23Na]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=KEAYESYHFKHZAL-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26708 [Term] id: CHEBI:30145 name: lithium atom def: "An alkali metal atom that has formula Li." [] synonym: "lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium" RELATED [ChEBI:] synonym: "3Li" RELATED [IUPAC:] synonym: "litio" RELATED [ChEBI:] synonym: "Li" RELATED [IUPAC:] synonym: "lithium" RELATED [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXSMMKQMYFTQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Li "WebElements" xref: NIST Chemistry WebBook:7439-93-2 "CAS Registry Number" is_a: CHEBI:22314 [Term] id: CHEBI:52458 name: lithium-7 atom def: "The stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(7)3Li" RELATED [IUPAC:] synonym: "lithium-7" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium-7" RELATED [ChEBI:] synonym: "(7)Li" RELATED [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[7Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXSMMKQMYFTQS-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30145 [Term] id: CHEBI:52621 name: lithium-6 atom def: "The stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1." [] synonym: "(6)Li" RELATED [IUPAC:] synonym: "(6)3Li" RELATED [IUPAC:] synonym: "lithium-6" RELATED [ChEBI:] synonym: "lithium-6" EXACT IUPAC_NAME [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[6Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXSMMKQMYFTQS-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30145 [Term] id: CHEBI:33322 name: rubidium atom def: "An alkali metal atom that has formula Rb." [] synonym: "37Rb" RELATED [IUPAC:] synonym: "rubidio" RELATED [ChEBI:] synonym: "rubidium" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb" RELATED [IUPAC:] synonym: "rubidium" RELATED [ChEBI:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb" RELATED InChI [ChEBI:] synonym: "InChIKey=IGLNJRXAVVLDKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16244 "Gmelin Registry Number" xref: ChemIDplus:7440-17-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-17-7 "CAS Registry Number" xref: WebElements:Rb "WebElements" is_a: CHEBI:22314 [Term] id: CHEBI:52459 name: rubidium-87 atom def: "The stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2." [] synonym: "rubidium-87" EXACT IUPAC_NAME [IUPAC:] synonym: "(87)37Rb" RELATED [IUPAC:] synonym: "rubidium-87" RELATED [ChEBI:] synonym: "(87)Rb" RELATED [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[87Rb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IGLNJRXAVVLDKE-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33322 [Term] id: CHEBI:30514 name: caesium atom def: "An alkali metal atom that has formula Cs." [] synonym: "Zaesium" RELATED [ChEBI:] synonym: "Cs" RELATED [IUPAC:] synonym: "55Cs" RELATED [IUPAC:] synonym: "caesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Caesium" RELATED [ChEBI:] synonym: "cesium" RELATED [IUPAC:] synonym: "cesio" RELATED [ChEBI:] synonym: "cesium" RELATED [ChEBI:] synonym: "caesium" RELATED [ChEBI:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs" RELATED InChI [ChEBI:] synonym: "InChIKey=TVFDJXOCXUVLDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Cs "WebElements" is_a: CHEBI:22314 [Term] id: CHEBI:33323 name: francium atom def: "An alkali metal atom that has formula Fr." [] synonym: "francium" RELATED [ChEBI:] synonym: "Franzium" RELATED [ChEBI:] synonym: "87Fr" RELATED [IUPAC:] synonym: "francio" RELATED [ChEBI:] synonym: "francium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fr" RELATED InChI [ChEBI:] synonym: "InChIKey=KLMCZVJOEAUDNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-73-5 "CAS Registry Number" xref: ChemIDplus:7440-73-5 "CAS Registry Number" xref: Gmelin:40458 "Gmelin Registry Number" xref: WebElements:Fr "WebElements" is_a: CHEBI:22314 [Term] id: CHEBI:22313 name: alkaline earth metal atom synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC:] synonym: "metales alcalinoterreos" RELATED [ChEBI:] synonym: "metal alcalinoterreo" RELATED [ChEBI:] synonym: "metal alcalino-terreux" RELATED [ChEBI:] synonym: "Erdalkalimetalle" RELATED [ChEBI:] synonym: "alkaline-earth metal" RELATED [ChEBI:] synonym: "metaux alcalino-terreux" RELATED [ChEBI:] synonym: "alkaline earth metal" RELATED [ChEBI:] synonym: "alkaline-earth metals" RELATED [ChEBI:] synonym: "Erdalkalimetall" RELATED [ChEBI:] is_a: CHEBI:33521 is_a: CHEBI:33318 is_a: CHEBI:33559 [Term] id: CHEBI:22984 name: calcium atom def: "An alkaline earth metal atom that has formula Ca." [] synonym: "calcio" RELATED [ChEBI:] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "20Ca" RELATED [IUPAC:] synonym: "Ca" RELATED [IUPAC:] synonym: "Kalzium" RELATED [ChEBI:] synonym: "Calcium" RELATED [KEGG COMPOUND:] synonym: "calcium" RELATED [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca" RELATED InChI [ChEBI:] synonym: "InChIKey=OYPRJOBELJOOCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: ChEMBL:774447 "ChEMBL COMPOUND" xref: WebElements:Ca "WebElements" xref: ChEBI:C00076 "KEGG COMPOUND" is_a: CHEBI:22313 relationship: has_role CHEBI:33937 [Term] id: CHEBI:25107 name: magnesium atom def: "An alkaline earth metal atom that has formula Mg." [] synonym: "magnesio" RELATED [ChEBI:] synonym: "magnesium" RELATED [ChEBI:] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium" RELATED [ChEBI:] synonym: "Magnesium" RELATED [ChEBI:] synonym: "12Mg" RELATED [IUPAC:] synonym: "Mg" RELATED [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg" RELATED InChI [ChEBI:] synonym: "InChIKey=FYYHWMGAXLPEAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00305 "KEGG COMPOUND" xref: ChemIDplus:7439-95-4 "CAS Registry Number" xref: Gmelin:16207 "Gmelin Registry Number" xref: WebElements:Mg "WebElements" is_a: CHEBI:22313 relationship: has_role CHEBI:33937 [Term] id: CHEBI:52763 name: magnesium-25 atom def: "The stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(25)Mg" RELATED [IUPAC:] synonym: "magnesium-25" RELATED [ChEBI:] synonym: "(25)12Mg" RELATED [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[25Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYYHWMGAXLPEAU-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25107 [Term] id: CHEBI:30501 name: beryllium atom def: "Chemical element with atomic number 4." [] synonym: "Be" RELATED [IUPAC:] synonym: "beryllium" RELATED [ChEBI:] synonym: "Beryllium" RELATED [ChEBI:] synonym: "berilio" RELATED [ChEBI:] synonym: "4Be" RELATED [IUPAC:] synonym: "beryllium" RELATED [ChEBI:] synonym: "beryllium" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18768897 "PubMed citation" xref: WebElements:Be "WebElements" xref: ChemIDplus:7440-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-41-7 "CAS Registry Number" xref: Gmelin:16265 "Gmelin Registry Number" xref: CiteXplore:11897645 "PubMed citation" xref: CiteXplore:16951350 "PubMed citation" xref: CiteXplore:18250483 "PubMed citation" is_a: CHEBI:22313 [Term] id: CHEBI:33324 name: strontium atom def: "An alkaline earth metal atom that has formula Sr." [] synonym: "38Sr" RELATED [IUPAC:] synonym: "Sr" RELATED [IUPAC:] synonym: "strontium" EXACT IUPAC_NAME [IUPAC:] synonym: "estroncio" RELATED [ChEBI:] synonym: "strontium" RELATED [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "[Sr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sr" RELATED InChI [ChEBI:] synonym: "InChIKey=CIOAGBVUUVVLOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-24-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-24-6 "CAS Registry Number" xref: WebElements:Sr "WebElements" is_a: CHEBI:22313 [Term] id: CHEBI:32594 name: barium atom def: "An alkaline earth metal atom that has formula Ba." [] synonym: "Barium" RELATED [ChEBI:] synonym: "barium" RELATED [ChEBI:] synonym: "56Ba" RELATED [IUPAC:] synonym: "baryum" RELATED [ChEBI:] synonym: "bario" RELATED [ChEBI:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba" RELATED [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba" RELATED InChI [ChEBI:] synonym: "InChIKey=DSAJWYNOEDNPEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ba "WebElements" is_a: CHEBI:22313 [Term] id: CHEBI:33325 name: radium atom def: "An alkaline earth metal atom that has formula Ra." [] synonym: "Ra" RELATED [IUPAC:] synonym: "radio" RELATED [ChEBI:] synonym: "88Ra" RELATED [IUPAC:] synonym: "radium" EXACT IUPAC_NAME [IUPAC:] synonym: "radium" RELATED [ChEBI:] synonym: "Ra" RELATED FORMULA [ChEBI:] synonym: "[Ra]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ra" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWPIIXVSYCSAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ra "WebElements" xref: ChemIDplus:7440-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-14-4 "CAS Registry Number" is_a: CHEBI:22313 [Term] id: CHEBI:33309 name: noble gas atom synonym: "noble gas" EXACT IUPAC_NAME [IUPAC:] synonym: "gases nobles" RELATED [ChEBI:] synonym: "Edelgase" RELATED [ChEBI:] synonym: "Edelgas" RELATED [ChEBI:] synonym: "gaz nobles" RELATED [ChEBI:] synonym: "group VIII elements" RELATED [ChEBI:] synonym: "inert gases" RELATED [ChEBI:] synonym: "gas noble" RELATED [ChEBI:] synonym: "noble gases" EXACT IUPAC_NAME [IUPAC:] synonym: "rare gases" RELATED [ChEBI:] synonym: "gaz noble" RELATED [ChEBI:] synonym: "noble gas" RELATED [ChEBI:] synonym: "group 18 elements" RELATED [IUPAC:] is_a: CHEBI:25585 is_a: CHEBI:33318 [Term] id: CHEBI:30217 name: helium atom def: "A s-block element atom that has formula He." [] synonym: "helio" RELATED [ChEBI:] synonym: "He" RELATED [IUPAC:] synonym: "2He" RELATED [IUPAC:] synonym: "helium" RELATED [ChEBI:] synonym: "Helium" RELATED [ChEBI:] synonym: "helium" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:He "WebElements" xref: ChEMBL:1260052 "ChEMBL COMPOUND" xref: Gmelin:16294 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-59-7 "CAS Registry Number" is_a: CHEBI:33309 is_a: CHEBI:33559 [Term] id: CHEBI:37003 name: helium-6 atom def: "The radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms." [] synonym: "(6)He" RELATED [IUPAC:] synonym: "helium-6" RELATED [ChEBI:] synonym: "(6)2He" RELATED [IUPAC:] synonym: "helium-6" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[6He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30217 [Term] id: CHEBI:37004 name: helium-8 atom def: "The radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms." [] synonym: "(8)He" RELATED [IUPAC:] synonym: "helium-8" EXACT IUPAC_NAME [IUPAC:] synonym: "(8)2He" RELATED [IUPAC:] synonym: "helium-8" RELATED [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[8He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30217 [Term] id: CHEBI:33310 name: neon atom def: "A noble gas atom that has formula Ne." [] synonym: "neon" RELATED [ChEBI:] synonym: "neon" RELATED [ChEBI:] synonym: "Neon" RELATED [ChEBI:] synonym: "neon" RELATED [ChEBI:] synonym: "10Ne" RELATED [IUPAC:] synonym: "Ne" RELATED [ChEBI:] synonym: "neon" EXACT IUPAC_NAME [IUPAC:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ne" RELATED InChI [ChEBI:] synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ne "WebElements" xref: ChemIDplus:7440-01-9 "CAS Registry Number" is_a: CHEBI:33309 is_a: CHEBI:33560 [Term] id: CHEBI:49475 name: argon atom alt_id: CHEBI:33311 def: "A noble gas atom that has formula Ar." [] synonym: "argon" RELATED [ChEBI:] synonym: "Ar" RELATED [IUPAC:] synonym: "argon" RELATED [ChEBI:] synonym: "18Ar" RELATED [IUPAC:] synonym: "argon" EXACT IUPAC_NAME [IUPAC:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ar" RELATED InChI [ChEBI:] synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-37-1 "CAS Registry Number" xref: WebElements:Ar "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 [Term] id: CHEBI:49696 name: krypton atom alt_id: CHEBI:33312 def: "A noble gas atom that has formula Kr." [] synonym: "krypton" RELATED [ChEBI:] synonym: "kripton" RELATED [ChEBI:] synonym: "cripton" RELATED [ChEBI:] synonym: "krypton" EXACT IUPAC_NAME [IUPAC:] synonym: "36Kr" RELATED [IUPAC:] synonym: "Kr" RELATED [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Kr" RELATED InChI [ChEBI:] synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7439-90-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-90-9 "CAS Registry Number" xref: WebElements:Kr "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 [Term] id: CHEBI:33314 name: radon atom def: "A noble gas atom that has formula Rn." [] synonym: "radon" RELATED [ChEBI:] synonym: "radon" EXACT IUPAC_NAME [IUPAC:] synonym: "radon" RELATED [ChEBI:] synonym: "niton" RELATED [ChemIDplus:] synonym: "radium emanation" RELATED [ChemIDplus:] synonym: "Rn" RELATED [IUPAC:] synonym: "86Rn" RELATED [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:10043-92-2 "CAS Registry Number" xref: ChemIDplus:10043-92-2 "CAS Registry Number" xref: Gmelin:16242 "Gmelin Registry Number" xref: WebElements:Rn "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 [Term] id: CHEBI:33491 name: radon-220 atom def: "A radon atom that has formula Rn." [] synonym: "(220)86Rn" RELATED [IUPAC:] synonym: "radon, isotope of mass 220" RELATED [ChemIDplus:] synonym: "Tn" RELATED [ChEBI:] synonym: "(220)Rn" RELATED [IUPAC:] synonym: "radon-220" RELATED [ChEBI:] synonym: "radon-220" EXACT IUPAC_NAME [IUPAC:] synonym: "thoron" RELATED [ChemIDplus:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[220Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22481-48-7 "CAS Registry Number" xref: Gmelin:297037 "Gmelin Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:33492 name: radon-222 atom def: "A radon atom that has formula Rn." [] synonym: "(222)Rn" RELATED [IUPAC:] synonym: "radon-222" EXACT IUPAC_NAME [IUPAC:] synonym: "radon-222" RELATED [ChEBI:] synonym: "radon, isotope of mass 222" RELATED [ChemIDplus:] synonym: "(222)86Rn" RELATED [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[222Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14859-67-7 "CAS Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:33493 name: radon-219 atom def: "A radon atom that has formula Rn." [] synonym: "radon-219" EXACT IUPAC_NAME [IUPAC:] synonym: "An" RELATED [ChEBI:] synonym: "(219)Rn" RELATED [IUPAC:] synonym: "radon-219" RELATED [ChEBI:] synonym: "(219)86Rn" RELATED [IUPAC:] synonym: "actinon" RELATED [ChEBI:] synonym: "radon, isotope of mass 219" RELATED [ChemIDplus:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[219Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rn/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-OIOBTWANSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14835-02-0 "CAS Registry Number" xref: Gmelin:297039 "Gmelin Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:49957 name: xenon atom alt_id: CHEBI:32305 def: "A noble gas atom that has formula Xe." [] synonym: "xenon" RELATED [ChEBI:] synonym: "xenon" RELATED [ChEBI:] synonym: "xenon" EXACT IUPAC_NAME [IUPAC:] synonym: "Xenon" RELATED [ChEBI:] synonym: "54Xe" RELATED [IUPAC:] synonym: "xenon" RELATED [ChEBI:] synonym: "Xenon" RELATED [KEGG COMPOUND:] synonym: "Xe" RELATED [IUPAC:] synonym: "Xe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Xe" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-63-3 "CAS Registry Number" xref: KEGG COMPOUND:7440-63-3 "CAS Registry Number" xref: WebElements:Xe "WebElements" xref: KEGG COMPOUND:C13373 "KEGG COMPOUND" xref: Gmelin:16318 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" is_a: CHEBI:33309 is_a: CHEBI:33560 [Term] id: CHEBI:33560 name: p-block element atom def: "Any main group element atom belonging to the p-block of the periodic table." [] synonym: "p-block element" RELATED [ChEBI:] synonym: "p-block elements" RELATED [ChEBI:] is_a: CHEBI:33318 [Term] id: CHEBI:33317 name: boron group element atom synonym: "boron group elements" RELATED [ChEBI:] synonym: "boron group element" RELATED [ChEBI:] synonym: "group III elements" RELATED [ChEBI:] synonym: "Element der Borgruppe" RELATED [ChEBI:] synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33560 [Term] id: CHEBI:27560 name: boron atom alt_id: CHEBI:22915 alt_id: CHEBI:3152 def: "A boron group element atom that has formula B." [] synonym: "boracium" RELATED [ChEBI:] synonym: "bore" RELATED [ChEBI:] synonym: "Bor" RELATED [ChEBI:] synonym: "5B" RELATED [IUPAC:] synonym: "boron" RELATED [ChEBI:] synonym: "boro" RELATED [ChEBI:] synonym: "boron" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED [KEGG COMPOUND:] synonym: "Boron" RELATED [KEGG COMPOUND:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOXJGFHDIHLPTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-42-8 "CAS Registry Number" xref: WebElements:B "WebElements" xref: KEGG COMPOUND:C06266 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-42-8 "CAS Registry Number" is_a: CHEBI:25585 is_a: CHEBI:33317 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52451 name: boron-11 def: "The stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2." [] synonym: "boron-11" EXACT IUPAC_NAME [IUPAC:] synonym: "(11)5B" RELATED [IUPAC:] synonym: "(11)B" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[11B]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOXJGFHDIHLPTG-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27560 [Term] id: CHEBI:28984 name: aluminium atom alt_id: CHEBI:2616 alt_id: CHEBI:22471 def: "A boron group element atom that has formula Al." [] synonym: "aluminio" RELATED [ChEBI:] synonym: "aluminium" RELATED [ChEBI:] synonym: "aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED [IUPAC:] synonym: "13Al" RELATED [IUPAC:] synonym: "Aluminium" RELATED [ChEBI:] synonym: "aluminum" RELATED [NIST Chemistry WebBook:] synonym: "Aluminium" RELATED [KEGG COMPOUND:] synonym: "Al" RELATED [KEGG COMPOUND:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16248 "Gmelin Registry Number" xref: WebElements:Al "WebElements" xref: ChemIDplus:7429-90-5 "CAS Registry Number" xref: KEGG COMPOUND:7429-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C06264 "KEGG COMPOUND" is_a: CHEBI:33317 is_a: CHEBI:33521 [Term] id: CHEBI:37968 name: aluminium-27 atom def: "The stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2." [] synonym: "aluminum-27" RELATED [ChEBI:] synonym: "aluminum, isotope of mass 27" RELATED [ChEBI:] synonym: "aluminium-27" RELATED [ChEBI:] synonym: "(27)Al" RELATED [IUPAC:] synonym: "aluminium-27" EXACT IUPAC_NAME [IUPAC:] synonym: "(27)13Al" RELATED [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[27Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28984 [Term] id: CHEBI:37969 name: aluminium-26 atom def: "The radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years." [] synonym: "aluminum-26" RELATED [ChemIDplus:] synonym: "(26)13Al" RELATED [IUPAC:] synonym: "(26)Al" RELATED [IUPAC:] synonym: "aluminium-26" RELATED [ChEBI:] synonym: "aluminum, isotope of mass 26" RELATED [ChemIDplus:] synonym: "aluminium-26" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[26Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14682-66-7 "CAS Registry Number" is_a: CHEBI:28984 [Term] id: CHEBI:37970 name: aluminium-28 atom def: "The radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min." [] synonym: "(28)13Al" RELATED [IUPAC:] synonym: "aluminium-28" RELATED [ChEBI:] synonym: "aluminium-28" EXACT IUPAC_NAME [IUPAC:] synonym: "(28)Al" RELATED [IUPAC:] synonym: "aluminum-28" RELATED [ChemIDplus:] synonym: "aluminum, isotope of mass 28" RELATED [ChemIDplus:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[28Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14999-04-3 "CAS Registry Number" is_a: CHEBI:28984 [Term] id: CHEBI:49631 name: gallium atom alt_id: CHEBI:33326 alt_id: CHEBI:49630 def: "A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq." [] synonym: "gallium" RELATED [ChEBI:] synonym: "gallium" EXACT IUPAC_NAME [IUPAC:] synonym: "galio" RELATED [ChEBI:] synonym: "Ga" RELATED [IUPAC:] synonym: "31Ga" RELATED [IUPAC:] synonym: "Ga" RELATED FORMULA [ChEBI:] synonym: "[Ga]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ga" RELATED InChI [ChEBI:] synonym: "InChIKey=GYHNNYVSQQEPJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-55-3 "CAS Registry Number" xref: WebElements:Ga "WebElements" xref: NIST Chemistry WebBook:7440-55-3 "CAS Registry Number" is_a: CHEBI:33317 [Term] id: CHEBI:30430 name: indium atom def: "A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum." [] synonym: "indio" RELATED [ChEBI:] synonym: "indium" RELATED [ChEBI:] synonym: "Indium" RELATED [ChEBI:] synonym: "indium" EXACT IUPAC_NAME [IUPAC:] synonym: "49In" RELATED [IUPAC:] synonym: "In" RELATED [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In" RELATED InChI [ChEBI:] synonym: "InChIKey=APFVFJFRJDLVQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-74-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-74-6 "CAS Registry Number" xref: Gmelin:16297 "Gmelin Registry Number" xref: WebElements:In "WebElements" is_a: CHEBI:33317 [Term] id: CHEBI:30440 name: thallium def: "A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot)." [] synonym: "talio" RELATED [ChEBI:] synonym: "thallium" EXACT IUPAC_NAME [IUPAC:] synonym: "81Tl" RELATED [IUPAC:] synonym: "Tl" RELATED [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Tl "WebElements" xref: NIST Chemistry WebBook:7440-28-0 "CAS Registry Number" xref: Gmelin:16308 "Gmelin Registry Number" xref: ChemIDplus:7440-28-0 "CAS Registry Number" is_a: CHEBI:33317 [Term] id: CHEBI:37802 name: thallium-203 def: "The stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium." [] synonym: "thallium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "(203)81Tl" RELATED [IUPAC:] synonym: "(203)Tl" RELATED [IUPAC:] synonym: "thallium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[203Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14280-48-9 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:37803 name: thallium-205 def: "The stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium." [] synonym: "thallium-205" EXACT IUPAC_NAME [IUPAC:] synonym: "(205)81Tl" RELATED [IUPAC:] synonym: "thallium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "(205)Tl" RELATED [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[205Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:557319 "Gmelin Registry Number" xref: ChemIDplus:14280-49-0 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:37804 name: thallium-201 def: "The radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours." [] synonym: "(201)81Tl" RELATED [IUPAC:] synonym: "(201)Tl" RELATED [IUPAC:] synonym: "thallium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium, isotope of mass 201" RELATED [ChemIDplus:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-OIOBTWANSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15064-65-0 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:37805 name: thallium-199 def: "The radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours." [] synonym: "thallium, isotope of mass 199" RELATED [ChemIDplus:] synonym: "(199)81Tl" RELATED [IUPAC:] synonym: "(199)Tl" RELATED [IUPAC:] synonym: "thallium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[199Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/i1-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-FTXFMUIASA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1491863 "Gmelin Registry Number" xref: ChemIDplus:15064-66-1 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:33306 name: carbon group element atom synonym: "carbonoides" RELATED [ChEBI:] synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "cristallogenes" RELATED [ChEBI:] synonym: "carbon group elements" RELATED [ChEBI:] synonym: "carbon group element" RELATED [ChEBI:] synonym: "group IV elements" RELATED [ChEBI:] synonym: "cristallogene" RELATED [ChEBI:] is_a: CHEBI:33560 [Term] id: CHEBI:27594 name: carbon atom alt_id: CHEBI:3399 alt_id: CHEBI:23009 def: "A carbon group element atom that has formula C." [] synonym: "carbonium" RELATED [ChEBI:] synonym: "Kohlenstoff" RELATED [ChEBI:] synonym: "C" RELATED [IUPAC:] synonym: "carbono" RELATED [ChEBI:] synonym: "6C" RELATED [IUPAC:] synonym: "carbon" RELATED [ChEBI:] synonym: "carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbone" RELATED [ChEBI:] synonym: "Carbon" RELATED [KEGG COMPOUND:] synonym: "C" RELATED [KEGG COMPOUND:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:C "WebElements" xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: KEGG COMPOUND:7440-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C06265 "KEGG COMPOUND" is_a: CHEBI:33306 relationship: has_role CHEBI:33937 is_a: CHEBI:25585 [Term] id: CHEBI:36930 name: carbon-10 atom def: "A carbon atom that has formula C." [] synonym: "(10)C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 10" RELATED [ChemIDplus:] synonym: "carbon-10" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon-10" RELATED [ChEBI:] synonym: "(10)6C" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[10C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15578-68-4 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36929 name: carbon-11 atom def: "A carbon atom that has formula C." [] synonym: "(11)C" RELATED [IUPAC:] synonym: "carbon-11" RELATED [ChEBI:] synonym: "carbon-11" EXACT IUPAC_NAME [IUPAC:] synonym: "(11)6C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 11" RELATED [ChemIDplus:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[11C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14333-33-6 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36931 name: carbon-12 atom def: "A carbon atom that has formula C." [] synonym: "carbon-12" RELATED [ChEBI:] synonym: "carbon-12" EXACT IUPAC_NAME [IUPAC:] synonym: "(12)6C" RELATED [IUPAC:] synonym: "(12)C" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[12C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27594 [Term] id: CHEBI:36928 name: carbon-13 atom def: "A carbon atom that has formula C." [] synonym: "carbon, isotope of mass 13" RELATED [ChemIDplus:] synonym: "carbon-13" EXACT IUPAC_NAME [IUPAC:] synonym: "(13)6C" RELATED [IUPAC:] synonym: "carbon-13 atom" EXACT [ChemIDplus:] synonym: "carbon-13" RELATED [ChEBI:] synonym: "(13)C" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[13C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-74-4 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36927 name: carbon-14 atom def: "A carbon atom that has formula C." [] synonym: "carbon-14" RELATED [ChEBI:] synonym: "(14)C" RELATED [IUPAC:] synonym: "(14)6C" RELATED [IUPAC:] synonym: "carbon-14" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon, isotope of mass 14" RELATED [ChemIDplus:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[14C]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-75-5 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:27573 name: silicon atom alt_id: CHEBI:9140 alt_id: CHEBI:26676 def: "A carbon group element atom that has formula Si." [] synonym: "silicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicio" RELATED [ChEBI:] synonym: "silicium" RELATED [ChEBI:] synonym: "Silizium" RELATED [ChEBI:] synonym: "silicon" RELATED [ChEBI:] synonym: "Si" RELATED [IUPAC:] synonym: "14Si" RELATED [IUPAC:] synonym: "Silicon" RELATED [KEGG COMPOUND:] synonym: "Si" RELATED [KEGG COMPOUND:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-21-3 "CAS Registry Number" xref: WebElements:Si "WebElements" xref: KEGG COMPOUND:C06263 "KEGG COMPOUND" is_a: CHEBI:33306 is_a: CHEBI:25585 [Term] id: CHEBI:37974 name: silicon-29 atom def: "The stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2." [] synonym: "silicon-29" EXACT IUPAC_NAME [IUPAC:] synonym: "(29)14Si" RELATED [IUPAC:] synonym: "silicon-29" RELATED [ChEBI:] synonym: "(29)Si" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[29Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37975 name: silicon-28 atom def: "The stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon." [] synonym: "silicon-28" RELATED [ChEBI:] synonym: "silicon-28" EXACT IUPAC_NAME [IUPAC:] synonym: "(28)14Si" RELATED [IUPAC:] synonym: "(28)Si" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[28Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37976 name: silicon-30 atom def: "The stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon." [] synonym: "(30)14Si" RELATED [IUPAC:] synonym: "(30)Si" RELATED [IUPAC:] synonym: "silicon-30" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon-30" RELATED [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[30Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37977 name: silicon-31 atom def: "The radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2." [] synonym: "(31)Si" RELATED [IUPAC:] synonym: "silicon-31" RELATED [ChEBI:] synonym: "silicon-31" EXACT IUPAC_NAME [IUPAC:] synonym: "(31)14Si" RELATED [IUPAC:] synonym: "silicon, isotope of mass 31" RELATED [ChemIDplus:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[31Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14276-49-4 "CAS Registry Number" is_a: CHEBI:27573 [Term] id: CHEBI:37978 name: silicon-32 atom def: "The radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years." [] synonym: "silicon, isotope of mass 32" RELATED [ChemIDplus:] synonym: "silicon-32" EXACT IUPAC_NAME [IUPAC:] synonym: "(32)14Si" RELATED [IUPAC:] synonym: "silicon-32" RELATED [ChEBI:] synonym: "(32)Si" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[32Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15092-72-5 "CAS Registry Number" is_a: CHEBI:27573 [Term] id: CHEBI:30441 name: germanium atom def: "A carbon group element atom that has formula Ge." [] synonym: "germanium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED [IUPAC:] synonym: "germanium" RELATED [ChEBI:] synonym: "32Ge" RELATED [IUPAC:] synonym: "germanio" RELATED [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge" RELATED InChI [ChEBI:] synonym: "InChIKey=GNPVGFCGXDBREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-56-4 "CAS Registry Number" xref: WebElements:Ge "WebElements" is_a: CHEBI:33306 is_a: CHEBI:25585 [Term] id: CHEBI:52758 name: germanium-73 atom def: "The stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2." [] synonym: "(73)Ge" RELATED [IUPAC:] synonym: "(73)32Ge" RELATED [IUPAC:] synonym: "germanium-73" RELATED [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[73Ge]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=GNPVGFCGXDBREM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30441 [Term] id: CHEBI:27007 name: tin atom def: "A carbon group element atom that has formula Sn." [] synonym: "estano" RELATED [ChEBI:] synonym: "tin" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED [IUPAC:] synonym: "tin" RELATED [ChEBI:] synonym: "etain" RELATED [ChEBI:] synonym: "stannum" RELATED [IUPAC:] synonym: "50Sn" RELATED [IUPAC:] synonym: "Zinn" RELATED [ChemIDplus:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Sn "WebElements" xref: ChemIDplus:7440-31-5 "CAS Registry Number" xref: ChEBI:c0585 "UM-BBD compID" is_a: CHEBI:33521 relationship: has_role CHEBI:27027 is_a: CHEBI:33306 [Term] id: CHEBI:52230 name: tin-119 atom def: "The stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "(119)Sn" RELATED [IUPAC:] synonym: "(119)50Sn" RELATED [IUPAC:] synonym: "tin-119" EXACT IUPAC_NAME [IUPAC:] synonym: "tin-119" RELATED [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[119Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:52231 name: tin-120 atom def: "The stable isotope of tin with relative atomic mass 119.902199 and 32.58 atom percent natural abundance." [] synonym: "tin-120" EXACT IUPAC_NAME [IUPAC:] synonym: "tin-120" RELATED [ChEBI:] synonym: "(120)50Sn" RELATED [IUPAC:] synonym: "(120)Sn" RELATED [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[120Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:52232 name: tin-118 atom def: "The stable isotope of tin with relative atomic mass 117.901609 and 24.22 atom percent natural abundance." [] synonym: "tin-118" EXACT IUPAC_NAME [IUPAC:] synonym: "(118)Sn" RELATED [IUPAC:] synonym: "(118)50Sn" RELATED [IUPAC:] synonym: "tin-118" RELATED [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[118Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:52233 name: tin-116 atom def: "The stable isotope of tin with relative atomic mass 115.901747 and 14.54 atom percent natural abundance." [] synonym: "tin-116" RELATED [ChEBI:] synonym: "(116)50Sn" RELATED [IUPAC:] synonym: "tin-116" EXACT IUPAC_NAME [IUPAC:] synonym: "(116)Sn" RELATED [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[116Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-OIOBTWANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:52234 name: tin-117 atom def: "The stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "(117)Sn" RELATED [IUPAC:] synonym: "tin-117" RELATED [ChEBI:] synonym: "tin-117" EXACT IUPAC_NAME [IUPAC:] synonym: "(117)50Sn" RELATED [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[117Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:52235 name: tin-115 atom def: "The stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "tin-115" RELATED [ChEBI:] synonym: "(115)Sn" RELATED [IUPAC:] synonym: "(115)50Sn" RELATED [IUPAC:] synonym: "tin-115" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[115Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/i1-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-AHCXROLUSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27007 [Term] id: CHEBI:25016 name: lead atom def: "A carbon group element atom that has formula Pb." [] synonym: "plomb" RELATED [ChEBI:] synonym: "Pb" RELATED [IUPAC:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "plomo" RELATED [ChEBI:] synonym: "Blei" RELATED [ChEBI:] synonym: "plumbum" RELATED [IUPAC:] synonym: "82Pb" RELATED [IUPAC:] synonym: "lead" RELATED [ChEBI:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C06696 "KEGG COMPOUND" xref: WebElements:Pb "WebElements" is_a: CHEBI:33521 is_a: CHEBI:33306 [Term] id: CHEBI:33300 name: pnictogen synonym: "pnictogenes" RELATED [ChEBI:] synonym: "nitrogenoides" RELATED [ChEBI:] synonym: "pnictogene" RELATED [ChEBI:] synonym: "nitrogenoideos" RELATED [ChEBI:] synonym: "group V elements" RELATED [ChEBI:] synonym: "group 15 elements" RELATED [ChEBI:] synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33560 [Term] id: CHEBI:25555 name: nitrogen atom synonym: "7N" RELATED [IUPAC:] synonym: "N" RELATED [IUPAC:] synonym: "azote" RELATED [IUPAC:] synonym: "Stickstoff" RELATED [ChEBI:] synonym: "nitrogeno" RELATED [ChEBI:] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen" RELATED [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] xref: WebElements:N "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33300 relationship: has_role CHEBI:33937 [Term] id: CHEBI:36934 name: nitrogen-15 atom def: "The stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen." [] synonym: "(15)N" RELATED [IUPAC:] synonym: "nitrogen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "nitrogen-15" RELATED [ChEBI:] synonym: "(15)7N" RELATED [IUPAC:] synonym: "nitrogen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14390-96-6 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36935 name: nitrogen-13 atom def: "The radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min." [] synonym: "(13)N" RELATED [IUPAC:] synonym: "nitrogen-13" EXACT IUPAC_NAME [IUPAC:] synonym: "(13)7N" RELATED [IUPAC:] synonym: "nitrogen, isotope of mass 13" RELATED [ChemIDplus:] synonym: "nitrogen-13" RELATED [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13981-22-1 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36936 name: nitrogen-16 atom synonym: "(16)N" RELATED [IUPAC:] synonym: "nitrogen-16" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen, isotope of mass 16" RELATED [ChemIDplus:] synonym: "(16)7N" RELATED [IUPAC:] synonym: "nitrogen-16" RELATED [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13981-62-9 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36937 name: nitrogen-17 atom synonym: "nitrogen-17" RELATED [ChEBI:] synonym: "nitrogen-17" EXACT IUPAC_NAME [IUPAC:] synonym: "(17)7N" RELATED [IUPAC:] synonym: "(17)N" RELATED [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14914-35-3 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36938 name: nitrogen-14 atom def: "The stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen." [] synonym: "nitrogen-14" RELATED [ChEBI:] synonym: "(14)7N" RELATED [IUPAC:] synonym: "(14)N" RELATED [IUPAC:] synonym: "nitrogen-14" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:25555 [Term] id: CHEBI:28659 name: phosphorus atom alt_id: CHEBI:26080 alt_id: CHEBI:8168 def: "A pnictogen that has formula P." [] synonym: "phosphorus" RELATED [ChEBI:] synonym: "Phosphor" RELATED [ChEBI:] synonym: "fosforo" RELATED [ChEBI:] synonym: "15P" RELATED [IUPAC:] synonym: "P" RELATED [IUPAC:] synonym: "phosphore" RELATED [ChEBI:] synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorus" RELATED [KEGG COMPOUND:] synonym: "P" RELATED [KEGG COMPOUND:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7723-14-0 "CAS Registry Number" xref: WebElements:P "WebElements" xref: Gmelin:16235 "Gmelin Registry Number" xref: KEGG COMPOUND:7723-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C06262 "KEGG COMPOUND" is_a: CHEBI:33300 relationship: has_role CHEBI:33937 is_a: CHEBI:25585 [Term] id: CHEBI:37971 name: phosphorus-31 atom def: "The stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2." [] synonym: "phosphorus-31" RELATED [ChEBI:] synonym: "(31)P" RELATED [IUPAC:] synonym: "phosphorus-31" EXACT IUPAC_NAME [IUPAC:] synonym: "(31)15P" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[31P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28659 [Term] id: CHEBI:37972 name: phosphorus-32 atom def: "The radioactive isotope of phosphorus with relative atomic mass 31.973907 and half-life of 14.26 days." [] synonym: "(32)P" RELATED [IUPAC:] synonym: "(32)15P" RELATED [IUPAC:] synonym: "phosphorus-32" RELATED [ChEBI:] synonym: "phosphorus, isotope of mass 32" RELATED [ChemIDplus:] synonym: "phosphorus-32" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[32P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14596-37-3 "CAS Registry Number" is_a: CHEBI:28659 [Term] id: CHEBI:37973 name: phosphorus-33 atom def: "The radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2." [] synonym: "phosphorus-33" RELATED [ChEBI:] synonym: "phosphorus-33" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus, isotope of mass 33" RELATED [ChemIDplus:] synonym: "(33)15P" RELATED [IUPAC:] synonym: "(33)P" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[33P]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15749-66-3 "CAS Registry Number" is_a: CHEBI:28659 [Term] id: CHEBI:27563 name: arsenic atom alt_id: CHEBI:22630 alt_id: CHEBI:2845 def: "A pnictogen that has formula As." [] synonym: "arsenicum" RELATED [ChEBI:] synonym: "arsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsen" RELATED [ChemIDplus:] synonym: "arsenico" RELATED [ChEBI:] synonym: "33As" RELATED [IUPAC:] synonym: "arsenic" RELATED [ChEBI:] synonym: "Arsenic" RELATED [KEGG COMPOUND:] synonym: "As" RELATED [KEGG COMPOUND:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/As" RELATED InChI [ChEBI:] synonym: "InChIKey=RQNWIZPPADIBDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-38-2 "CAS Registry Number" xref: WebElements:As "WebElements" xref: KEGG COMPOUND:C06269 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-38-2 "CAS Registry Number" is_a: CHEBI:33300 relationship: has_role CHEBI:27027 [Term] id: CHEBI:30513 name: antimony atom def: "A pnictogen that has formula Sb." [] synonym: "antimoine" RELATED [ChEBI:] synonym: "Sb" RELATED [IUPAC:] synonym: "Antimon" RELATED [ChEBI:] synonym: "antimonio" RELATED [ChEBI:] synonym: "51Sb" RELATED [IUPAC:] synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibium" RELATED [IUPAC:] synonym: "antimony" RELATED [ChEBI:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Sb "WebElements" is_a: CHEBI:33300 [Term] id: CHEBI:33301 name: bismuth atom def: "A pnictogen that has formula Bi." [] synonym: "bismuth" RELATED [ChEBI:] synonym: "Bi" RELATED [IUPAC:] synonym: "bismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "Wismut" RELATED [ChEBI:] synonym: "bismuto" RELATED [ChEBI:] synonym: "83Bi" RELATED [IUPAC:] synonym: "Bismut" RELATED [ChEBI:] synonym: "Bi" RELATED FORMULA [ChEBI:] synonym: "[Bi]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi" RELATED InChI [ChEBI:] synonym: "InChIKey=JCXGWMGPZLAOME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Bi "WebElements" xref: ChemIDplus:7440-69-9 "CAS Registry Number" is_a: CHEBI:33300 is_a: CHEBI:33521 [Term] id: CHEBI:33303 name: chalcogen def: "Any p-block element belonging to the group 16 family of the periodic table." [] synonym: "calcogeno" RELATED [ChEBI:] synonym: "chalcogene" RELATED [ChEBI:] synonym: "chalcogen" EXACT IUPAC_NAME [IUPAC:] synonym: "anfigeno" RELATED [ChEBI:] synonym: "Chalkogene" RELATED [ChEBI:] synonym: "chalcogenes" RELATED [ChEBI:] synonym: "calcogenos" RELATED [ChEBI:] synonym: "group VI elements" RELATED [ChEBI:] synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC:] synonym: "group 16 elements" RELATED [ChEBI:] synonym: "anfigenos" RELATED [ChEBI:] synonym: "Chalkogen" RELATED [ChEBI:] xref: CiteXplore:17084588 "PubMed citation" is_a: CHEBI:33560 [Term] id: CHEBI:25805 name: oxygen atom def: "A chalcogen that has formula O." [] synonym: "O" RELATED [IUPAC:] synonym: "8O" RELATED [IUPAC:] synonym: "oxygen" RELATED [ChEBI:] synonym: "oxygene" RELATED [ChEBI:] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "Sauerstoff" RELATED [ChEBI:] synonym: "oxigeno" RELATED [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00007 "KEGG COMPOUND" xref: WebElements:O "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33303 relationship: has_role CHEBI:33937 [Term] id: CHEBI:33815 name: oxygen-18 atom def: "The stable isotope of oxygen with relative atomic mass 17.999160 and 0.205 atom percent natural abundance." [] synonym: "schwerer Sauerstoff" RELATED [ChEBI:] synonym: "oxygen-18" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen-18" RELATED [ChEBI:] synonym: "(18)8O" RELATED [IUPAC:] synonym: "heavy oxygen" RELATED [ChEBI:] synonym: "oxygen, isotope of mass 18" RELATED [ChemIDplus:] synonym: "(18)O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[18O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17562 "Gmelin Registry Number" xref: ChemIDplus:14797-71-8 "CAS Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:33818 name: oxygen-16 atom def: "The stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen." [] synonym: "(16)8O" RELATED [IUPAC:] synonym: "oxygen-16" RELATED [ChEBI:] synonym: "oxygen-16" EXACT IUPAC_NAME [IUPAC:] synonym: "(16)O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[16O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17560 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:33819 name: oxygen-17 atom def: "The stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen." [] synonym: "oxygen-17" RELATED [ChEBI:] synonym: "(17)O" RELATED [IUPAC:] synonym: "oxygen-17" EXACT IUPAC_NAME [IUPAC:] synonym: "(17)8O" RELATED [IUPAC:] synonym: "oxygen, isotope of mass 17" RELATED [ChemIDplus:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[17O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13968-48-4 "CAS Registry Number" xref: Gmelin:17561 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:36932 name: oxygen-15 atom def: "The radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s." [] synonym: "oxygen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen-15" RELATED [ChEBI:] synonym: "oxygen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "(15)O" RELATED [IUPAC:] synonym: "(15)8O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[15O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13982-43-9 "CAS Registry Number" xref: Gmelin:316575 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:36933 name: oxygen-19 atom def: "An oxygen atom that has formula O." [] synonym: "oxygen-19" RELATED [ChEBI:] synonym: "(19)O" RELATED [IUPAC:] synonym: "oxygen-19" EXACT IUPAC_NAME [IUPAC:] synonym: "(19)8O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[19O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13982-18-8 "CAS Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:26833 name: sulfur atom def: "A chalcogen that has formula S." [] synonym: "theion" RELATED [IUPAC:] synonym: "sulphur" RELATED [ChEBI:] synonym: "16S" RELATED [IUPAC:] synonym: "soufre" RELATED [ChEBI:] synonym: "sulfur" RELATED [ChEBI:] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "azufre" RELATED [ChEBI:] synonym: "S" RELATED [IUPAC:] synonym: "Schwefel" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7704-34-9 "CAS Registry Number" xref: WebElements:S "WebElements" xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: ChEBI:C00087 "KEGG COMPOUND" is_a: CHEBI:25585 is_a: CHEBI:33303 relationship: has_role CHEBI:33937 [Term] id: CHEBI:37979 name: sulfur-32 atom def: "The stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "sulfur-32" RELATED [ChEBI:] synonym: "sulfur-32" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur, isotope of mass 32" RELATED [ChemIDplus:] synonym: "(32)S" RELATED [IUPAC:] synonym: "sulphur-32" RELATED [ChEBI:] synonym: "(32)16S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[32S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13981-57-2 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37980 name: sulfur-33 atom def: "The stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2." [] synonym: "(33)S" RELATED [IUPAC:] synonym: "sulfur-33" RELATED [ChEBI:] synonym: "sulfur-33" EXACT IUPAC_NAME [IUPAC:] synonym: "(33)16S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 33" RELATED [ChemIDplus:] synonym: "sulphur-33" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[33S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14257-58-0 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37981 name: sulfur-34 atom def: "The stable isotope of sulfur with relative atomic mass 33.9678668 and 4.21 atom percent natural abundance." [] synonym: "sulfur-34" RELATED [ChEBI:] synonym: "sulfur, isotope of mass 34" RELATED [ChemIDplus:] synonym: "(34)S" RELATED [IUPAC:] synonym: "(34)16S" RELATED [IUPAC:] synonym: "sulphur-34" RELATED [ChEBI:] synonym: "sulfur-34" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[34S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13965-97-4 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37982 name: sulfur-36 atom def: "The stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "sulphur-36" RELATED [ChEBI:] synonym: "(36)16S" RELATED [IUPAC:] synonym: "sulfur-36" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur-36" RELATED [ChEBI:] synonym: "sulfur, isotope of mass 36" RELATED [ChemIDplus:] synonym: "(36)S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[36S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14682-80-5 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37983 name: sulfur-35 atom def: "The radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days." [] synonym: "sulfur-35" RELATED [ChEBI:] synonym: "(35)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 35" RELATED [ChemIDplus:] synonym: "sulfur-35" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-35" RELATED [ChEBI:] synonym: "(35)16S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[35S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15117-53-0 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37984 name: sulfur-37 atom def: "The radioactive isotope of sulfur with relative atomic mass 36.9711257 and half-life of 5.05 min." [] synonym: "sulfur, isotope of mass 37" RELATED [ChemIDplus:] synonym: "sulfur-37" EXACT IUPAC_NAME [IUPAC:] synonym: "(37)S" RELATED [IUPAC:] synonym: "sulphur-37" RELATED [ChEBI:] synonym: "(37)16S" RELATED [IUPAC:] synonym: "sulfur-37" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[37S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+5" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-BKFZFHPZSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15753-06-7 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37985 name: sulfur-38 atom def: "The radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min." [] synonym: "sulphur-38" RELATED [ChEBI:] synonym: "sulfur-38" RELATED [ChEBI:] synonym: "sulfur, isotope of mass 38" RELATED [ChemIDplus:] synonym: "(38)16S" RELATED [IUPAC:] synonym: "sulfur-38" EXACT IUPAC_NAME [IUPAC:] synonym: "(38)S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[38S]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/S/i1+6" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-LZFNBGRKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15759-21-4 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:27568 name: selenium atom alt_id: CHEBI:26627 alt_id: CHEBI:9091 def: "A chalcogen that has formula Se." [] synonym: "Selen" RELATED [ChemIDplus:] synonym: "selenium" RELATED [ChEBI:] synonym: "34Se" RELATED [IUPAC:] synonym: "selenium" RELATED [ChEBI:] synonym: "selenio" RELATED [ChEBI:] synonym: "selenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Se" RELATED [IUPAC:] synonym: "Selenium" RELATED [KEGG COMPOUND:] synonym: "Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGBHKTXTAQXES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Se "WebElements" xref: ChemIDplus:7782-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C01529 "KEGG COMPOUND" xref: KEGG COMPOUND:7782-49-2 "CAS Registry Number" is_a: CHEBI:33303 is_a: CHEBI:25585 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52457 name: selenium-77 atom def: "The stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(77)34Se" RELATED [IUPAC:] synonym: "(77)Se" RELATED [IUPAC:] synonym: "selenium-77" RELATED [ChEBI:] synonym: "selenium-77" EXACT IUPAC_NAME [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[77Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGBHKTXTAQXES-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27568 [Term] id: CHEBI:30452 name: tellurium atom def: "A chalcogen that has formula Te." [] synonym: "tellure" RELATED [ChEBI:] synonym: "teluro" RELATED [ChEBI:] synonym: "52Te" RELATED [IUPAC:] synonym: "tellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium" RELATED [ChEBI:] synonym: "Tellur" RELATED [ChEBI:] synonym: "Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Te" RELATED InChI [ChEBI:] synonym: "InChIKey=PORWMNRCUJJQNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Te "WebElements" xref: NIST Chemistry WebBook:13494-80-9 "CAS Registry Number" xref: ChemIDplus:13494-80-9 "CAS Registry Number" xref: Gmelin:16309 "Gmelin Registry Number" is_a: CHEBI:33303 [Term] id: CHEBI:52452 name: tellurium-125 atom def: "The stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2." [] synonym: "tellurium-125" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium-125" RELATED [ChEBI:] synonym: "(125)52Te" RELATED [IUPAC:] synonym: "(125)Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[125Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Te/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PORWMNRCUJJQNO-OIOBTWANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:30452 [Term] id: CHEBI:33313 name: polonium atom def: "A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia)." [] synonym: "polonium" RELATED [ChEBI:] synonym: "84Po" RELATED [IUPAC:] synonym: "polonium" EXACT IUPAC_NAME [IUPAC:] synonym: "polonio" RELATED [ChEBI:] synonym: "Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40435 "Gmelin Registry Number" xref: ChemIDplus:7440-08-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-08-6 "CAS Registry Number" xref: WebElements:Po "WebElements" is_a: CHEBI:33303 is_a: CHEBI:33521 [Term] id: CHEBI:37340 name: polonium-210 atom def: "The radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium." [] synonym: "(210)Po" RELATED [IUPAC:] synonym: "polonium-210" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium, isotope of mass 210" RELATED [ChemIDplus:] synonym: "polonium-210" RELATED [ChEBI:] synonym: "(210)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[210Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13981-52-7 "CAS Registry Number" xref: Gmelin:76756 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37341 name: polonium-211 atom def: "The radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s." [] synonym: "polonium, isotope of mass 211" RELATED [ChemIDplus:] synonym: "(211)Po" RELATED [IUPAC:] synonym: "polonium-211" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-211" RELATED [ChEBI:] synonym: "(211)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[211Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15735-83-8 "CAS Registry Number" xref: Gmelin:41683 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37342 name: polonium-212 atom def: "The radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus." [] synonym: "(212)Po" RELATED [IUPAC:] synonym: "polonium-212" RELATED [ChEBI:] synonym: "polonium, isotope of mass 212" RELATED [ChemIDplus:] synonym: "polonium-212" EXACT IUPAC_NAME [IUPAC:] synonym: "(212)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[212Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15389-34-1 "CAS Registry Number" xref: Gmelin:41677 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37343 name: polonium-213 atom def: "The radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus." [] synonym: "(213)Po" RELATED [IUPAC:] synonym: "polonium-213" RELATED [ChEBI:] synonym: "polonium-213" EXACT IUPAC_NAME [IUPAC:] synonym: "(213)84Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 213" RELATED [ChemIDplus:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[213Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15756-57-7 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37344 name: polonium-214 atom def: "The radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus." [] synonym: "(214)84Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 214" RELATED [ChemIDplus:] synonym: "polonium-214" EXACT IUPAC_NAME [IUPAC:] synonym: "(214)Po" RELATED [IUPAC:] synonym: "polonium-214" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[214Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+5" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BKFZFHPZSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:41679 "Gmelin Registry Number" xref: ChemIDplus:15735-67-8 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37345 name: polonium-215 atom def: "The radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms." [] synonym: "polonium-215" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-215" RELATED [ChEBI:] synonym: "(215)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 215" RELATED [ChemIDplus:] synonym: "(215)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[215Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+6" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-LZFNBGRKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15706-52-2 "CAS Registry Number" xref: Gmelin:41680 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37346 name: polonium-216 atom def: "The radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s." [] synonym: "polonium-216" EXACT IUPAC_NAME [IUPAC:] synonym: "(216)Po" RELATED [IUPAC:] synonym: "polonium-216" RELATED [ChEBI:] synonym: "polonium, isotope of mass 216" RELATED [ChemIDplus:] synonym: "(216)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[216Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+7" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-RKEGKUSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15756-58-8 "CAS Registry Number" xref: Gmelin:41684 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37347 name: polonium-217 atom def: "The radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s." [] synonym: "(217)Po" RELATED [IUPAC:] synonym: "(217)84Po" RELATED [IUPAC:] synonym: "polonium-217" RELATED [ChEBI:] synonym: "polonium-217" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[217Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+8" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-CONNIKPHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37348 name: polonium-218 atom def: "The radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min." [] synonym: "(218)Po" RELATED [IUPAC:] synonym: "polonium-218" RELATED [ChEBI:] synonym: "(218)84Po" RELATED [IUPAC:] synonym: "polonium-218" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium, isotope of mass 218" RELATED [ChemIDplus:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[218Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+9" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-KUYOKYOWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15422-74-9 "CAS Registry Number" xref: Gmelin:41685 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37350 name: polonium-190 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-190" EXACT IUPAC_NAME [IUPAC:] synonym: "(190)84Po" RELATED [IUPAC:] synonym: "(190)Po" RELATED [IUPAC:] synonym: "polonium-190" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[190Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-19" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BTCYYSDASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37351 name: polonium-191 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-191" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-191" RELATED [ChEBI:] synonym: "(191)Po" RELATED [IUPAC:] synonym: "(191)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[191Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-18" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-ZWLOOBQPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37352 name: polonium-192 atom def: "A polonium atom that has formula Po." [] synonym: "(192)Po" RELATED [IUPAC:] synonym: "polonium-192" RELATED [ChEBI:] synonym: "(192)84Po" RELATED [IUPAC:] synonym: "polonium-192" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[192Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-17" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-MEAORNGASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37353 name: polonium-193 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-193" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-193" RELATED [ChEBI:] synonym: "(193)Po" RELATED [IUPAC:] synonym: "(193)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[193Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-16" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-KLOSUXQXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37354 name: polonium-194 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-194" EXACT IUPAC_NAME [IUPAC:] synonym: "(194)84Po" RELATED [IUPAC:] synonym: "(194)Po" RELATED [IUPAC:] synonym: "polonium-194" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[194Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-15" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-LPJXZZDMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37355 name: polonium-195 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-195" EXACT IUPAC_NAME [IUPAC:] synonym: "(195)84Po" RELATED [IUPAC:] synonym: "polonium-195" RELATED [ChEBI:] synonym: "(195)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[195Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-14" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DWTUDRKQSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37356 name: polonium-196 atom def: "A polonium atom that has formula Po." [] synonym: "(196)Po" RELATED [IUPAC:] synonym: "(196)84Po" RELATED [IUPAC:] synonym: "polonium-196" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-196" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[196Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-13" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-QAPNMCNYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37357 name: polonium-197 atom def: "A polonium atom that has formula Po." [] synonym: "(197)84Po" RELATED [ChEBI:] synonym: "polonium-197" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-197" RELATED [ChEBI:] synonym: "(197)Po" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[197Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-12" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DFNMHJECSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37358 name: polonium-198 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-198" EXACT IUPAC_NAME [IUPAC:] synonym: "(198)84Po" RELATED [IUPAC:] synonym: "(198)Po" RELATED [IUPAC:] synonym: "polonium-198" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[198Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-11" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DSSHQIQSSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37359 name: polonium-199 atom def: "A polonium atom that has formula Po." [] synonym: "(199)84Po" RELATED [IUPAC:] synonym: "polonium-199" RELATED [ChEBI:] synonym: "polonium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "(199)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[199Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-10" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-CBESVEIWSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37360 name: polonium-200 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-200" RELATED [ChEBI:] synonym: "(200)Po" RELATED [IUPAC:] synonym: "polonium-200" EXACT IUPAC_NAME [IUPAC:] synonym: "(200)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[200Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-9" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DBXDQKISSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37361 name: polonium-201 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "(201)Po" RELATED [IUPAC:] synonym: "polonium-201" RELATED [ChEBI:] synonym: "(201)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[201Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-8" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-QQVBLGSISA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37362 name: polonium-202 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-202" RELATED [ChEBI:] synonym: "(202)84Po" RELATED [IUPAC:] synonym: "polonium-202" EXACT IUPAC_NAME [IUPAC:] synonym: "(202)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[202Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-7" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-NOHWODKXSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37363 name: polonium-203 atom def: "The radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min." [] synonym: "polonium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "(203)84Po" RELATED [IUPAC:] synonym: "(203)Po" RELATED [IUPAC:] synonym: "polonium-203" RELATED [ChEBI:] synonym: "polonium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[203Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-6" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-VENIDDJXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16729-74-1 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37364 name: polonium-204 atom def: "A polonium atom that has formula Po." [] synonym: "polonium-204" EXACT IUPAC_NAME [IUPAC:] synonym: "(204)Po" RELATED [IUPAC:] synonym: "polonium-204" RELATED [ChEBI:] synonym: "(204)84Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[204Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-5" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-FTXFMUIASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37365 name: polonium-205 atom def: "The radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h." [] synonym: "polonium-205" RELATED [ChEBI:] synonym: "polonium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "(205)84Po" RELATED [IUPAC:] synonym: "polonium-205" EXACT IUPAC_NAME [IUPAC:] synonym: "(205)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[205Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-AHCXROLUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16729-76-3 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37366 name: polonium-206 atom def: "The radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days." [] synonym: "polonium-206" RELATED [ChEBI:] synonym: "polonium-206" EXACT IUPAC_NAME [IUPAC:] synonym: "(206)84Po" RELATED [IUPAC:] synonym: "(206)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[206Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-OIOBTWANSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37367 name: polonium-207 atom def: "The radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h." [] synonym: "(207)84Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 207" RELATED [ChemIDplus:] synonym: "polonium-207" EXACT IUPAC_NAME [IUPAC:] synonym: "(207)Po" RELATED [IUPAC:] synonym: "polonium-207" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[207Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15720-45-3 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37368 name: polonium-208 atom def: "The radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years." [] synonym: "polonium-208" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-208" RELATED [ChEBI:] synonym: "(208)84Po" RELATED [IUPAC:] synonym: "(208)Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[208Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37369 name: polonium-209 atom def: "The radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years." [] synonym: "(209)Po" RELATED [IUPAC:] synonym: "(209)84Po" RELATED [IUPAC:] synonym: "polonium-209" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-209" RELATED [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[209Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Po/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:24473 name: halogen synonym: "halogene" RELATED [ChEBI:] synonym: "halogenos" RELATED [ChEBI:] synonym: "group VII elements" RELATED [ChEBI:] synonym: "Halogene" RELATED [ChEBI:] synonym: "halogeno" RELATED [ChEBI:] synonym: "group 17 elements" RELATED [ChEBI:] synonym: "halogen" EXACT IUPAC_NAME [IUPAC:] synonym: "halogenes" RELATED [ChEBI:] synonym: "halogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25585 is_a: CHEBI:33560 [Term] id: CHEBI:22927 name: bromine atom def: "A halogen that has formula Br." [] synonym: "bromo" RELATED [ChEBI:] synonym: "bromine" EXACT IUPAC_NAME [IUPAC:] synonym: "Br" RELATED [ChEBI:] synonym: "brome" RELATED [ChEBI:] synonym: "Brom" RELATED [ChEBI:] synonym: "bromum" RELATED [ChEBI:] synonym: "bromine" RELATED [ChEBI:] synonym: "35Br" RELATED [IUPAC:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Br "WebElements" is_a: CHEBI:24473 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52743 name: bromine-79 atom def: "The stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(79)Br" RELATED [IUPAC:] synonym: "(79)35Br" RELATED [IUPAC:] synonym: "bromine-79" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[79Br]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22927 [Term] id: CHEBI:23116 name: chlorine atom def: "A halogen that has formula Cl." [] synonym: "17Cl" RELATED [IUPAC:] synonym: "cloro" RELATED [ChEBI:] synonym: "chlore" RELATED [ChEBI:] synonym: "chlorum" RELATED [ChEBI:] synonym: "Chlor" RELATED [ChEBI:] synonym: "Cl" RELATED [IUPAC:] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine" RELATED [ChEBI:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Cl "WebElements" is_a: CHEBI:24473 relationship: has_role CHEBI:27027 [Term] id: CHEBI:24061 name: fluorine atom def: "A halogen that has formula F." [] synonym: "fluor" RELATED [ChEBI:] synonym: "fluorine" RELATED [ChEBI:] synonym: "fluorum" RELATED [ChEBI:] synonym: "Fluor" RELATED [ChemIDplus:] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluor" RELATED [ChEBI:] synonym: "F" RELATED [IUPAC:] synonym: "9F" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: WebElements:F "WebElements" is_a: CHEBI:24473 relationship: has_role CHEBI:27027 [Term] id: CHEBI:36939 name: fluorine-18 atom def: "The radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min." [] synonym: "fluorine-18" EXACT IUPAC_NAME [IUPAC:] synonym: "(18)9F" RELATED [IUPAC:] synonym: "(18)F" RELATED [IUPAC:] synonym: "fluorine, isotope of mass 18" RELATED [ChemIDplus:] synonym: "fluorine-18" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[18F]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13981-56-1 "CAS Registry Number" is_a: CHEBI:24061 [Term] id: CHEBI:36940 name: fluorine-19 atom def: "The stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2." [] synonym: "(19)9F" RELATED [IUPAC:] synonym: "fluorine-19" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine-19" RELATED [ChEBI:] synonym: "(19)F" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[19F]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24061 [Term] id: CHEBI:24859 name: iodine atom def: "Chemical element with atomic number 53." [] synonym: "iodine" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine" RELATED [ChEBI:] synonym: "iode" RELATED [ChEBI:] synonym: "iodium" RELATED [ChEBI:] synonym: "J" RELATED [ChEBI:] synonym: "yodo" RELATED [ChEBI:] synonym: "Iod" RELATED [ChEBI:] synonym: "I" RELATED [ChEBI:] synonym: "Jod" RELATED [ChEBI:] synonym: "53I" RELATED [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:I "WebElements" is_a: CHEBI:24473 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52631 name: iodine-127 atom def: "The stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(127)I" RELATED [IUPAC:] synonym: "iodine-127" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine-127" RELATED [ChEBI:] synonym: "(127)53I" RELATED [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[127I]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24859 [Term] id: CHEBI:52636 name: iodine-129 atom def: "The isotope of iodine with relative atomic mass 128.904988, and nuclear spin 7/2." [] synonym: "iodine-129" EXACT IUPAC_NAME [IUPAC:] synonym: "(129)53I" RELATED [IUPAC:] synonym: "iodine-129" RELATED [ChEBI:] synonym: "(129)I" RELATED [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[129I]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:24859 [Term] id: CHEBI:30415 name: astatine atom def: "A halogen that has formula At." [] synonym: "astatine" RELATED [ChEBI:] synonym: "astate" RELATED [ChEBI:] synonym: "At" RELATED [IUPAC:] synonym: "Astat" RELATED [ChEBI:] synonym: "85At" RELATED [IUPAC:] synonym: "astato" RELATED [ChEBI:] synonym: "astatine" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/At" RELATED InChI [ChEBI:] synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:At "WebElements" xref: ChemIDplus:7440-68-8 "CAS Registry Number" xref: Gmelin:40440 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" is_a: CHEBI:24473 [Term] id: CHEBI:33559 name: s-block element atom synonym: "s-block elements" RELATED [ChEBI:] synonym: "s-block element" RELATED [ChEBI:] is_a: CHEBI:33250 [Term] id: CHEBI:33521 name: metal atom alt_id: CHEBI:25217 alt_id: CHEBI:6788 synonym: "metal" RELATED [ChEBI:] synonym: "metaux" RELATED [ChEBI:] synonym: "Metalle" RELATED [ChEBI:] synonym: "metallum" RELATED [ChEBI:] synonym: "metal" RELATED [ChEBI:] synonym: "metales" RELATED [ChEBI:] synonym: "metals" RELATED [ChEBI:] synonym: "metal" EXACT IUPAC_NAME [IUPAC:] synonym: "Metall" RELATED [ChEBI:] synonym: "Metal" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00050 "KEGG COMPOUND" is_a: CHEBI:33250 [Term] id: CHEBI:33561 name: d-block element atom synonym: "d-block element" RELATED [ChEBI:] synonym: "d-block elements" RELATED [ChEBI:] is_a: CHEBI:33521 is_a: CHEBI:27081 [Term] id: CHEBI:33340 name: zinc group element atom synonym: "zinc group elements" RELATED [ChEBI:] synonym: "zinc group element" RELATED [ChEBI:] synonym: "group 12 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33561 [Term] id: CHEBI:27363 name: zinc atom def: "A zinc group element atom that has formula Zn." [] synonym: "Zn" RELATED [IUPAC:] synonym: "cinc" RELATED [ChEBI:] synonym: "zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Zink" RELATED [ChEBI:] synonym: "30Zn" RELATED [IUPAC:] synonym: "zincum" RELATED [ChEBI:] synonym: "zinc" RELATED [ChEBI:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16321 "Gmelin Registry Number" xref: ChemIDplus:7440-66-6 "CAS Registry Number" xref: ChEBI:C00038 "KEGG COMPOUND" xref: WebElements:Zn "WebElements" relationship: has_role CHEBI:27027 is_a: CHEBI:33340 [Term] id: CHEBI:22977 name: cadmium atom def: "A zinc group element atom that has formula Cd." [] synonym: "cadmio" RELATED [ChEBI:] synonym: "cadmium" RELATED [ChEBI:] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC:] synonym: "48Cd" RELATED [IUPAC:] synonym: "Cd" RELATED [IUPAC:] synonym: "Kadmium" RELATED [NIST Chemistry WebBook:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "[Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7440-43-9 "CAS Registry Number" xref: ChEBI:C01413 "KEGG COMPOUND" xref: WebElements:Cd "WebElements" xref: ChemIDplus:7440-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-43-9 "CAS Registry Number" is_a: CHEBI:33340 [Term] id: CHEBI:52619 name: cadmium-111 def: "The stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(111)Cd" RELATED [IUPAC:] synonym: "(111)48Cd" RELATED [IUPAC:] synonym: "cadmium-111" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "[111Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22977 [Term] id: CHEBI:52620 name: cadmium-113 def: "The isotope of cadmium with relative atomic mass 112.904401, 12.2 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(113)48Cd" RELATED [IUPAC:] synonym: "(113)Cd" RELATED [IUPAC:] synonym: "cadmium-113" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "[113Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:22977 [Term] id: CHEBI:25195 name: mercury atom def: "A zinc group element atom that has formula Hg." [] synonym: "mercure" RELATED [ChemIDplus:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercurio" RELATED [ChEBI:] synonym: "liquid silver" RELATED [ChemIDplus:] synonym: "Quecksilber" RELATED [ChemIDplus:] synonym: "quicksilver" RELATED [ChemIDplus:] synonym: "hydrargyrum" RELATED [IUPAC:] synonym: "mercury" RELATED [ChEBI:] synonym: "Hg" RELATED [IUPAC:] synonym: "azogue" RELATED [ChEBI:] synonym: "80Hg" RELATED [IUPAC:] synonym: "Hg" RELATED FORMULA [ChEBI:] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7439-97-6 "CAS Registry Number" xref: WebElements:Hg "WebElements" is_a: CHEBI:33340 [Term] id: CHEBI:33517 name: ununbium atom synonym: "112Cp" RELATED [IUPAC:] synonym: "Cn" RELATED [IUPAC:] synonym: "Uub" RELATED [IUPAC:] synonym: "copernicium" EXACT IUPAC_NAME [IUPAC:] synonym: "ununbium" RELATED [ChEBI:] synonym: "112Uub" RELATED [IUPAC:] synonym: "ununbium" RELATED [IUPAC:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "*" RELATED SMILES [ChEBI:] is_a: CHEBI:33340 [Term] id: CHEBI:33345 name: titanium group element atom synonym: "titanium group elements" RELATED [ChEBI:] synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "titanium group element" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:33341 name: titanium atom def: "A titanium group element atom that has formula Ti." [] synonym: "titanio" RELATED [ChEBI:] synonym: "titane" RELATED [ChEBI:] synonym: "titanium" EXACT IUPAC_NAME [IUPAC:] synonym: "22Ti" RELATED [IUPAC:] synonym: "Ti" RELATED [IUPAC:] synonym: "Titan" RELATED [ChEBI:] synonym: "titanium" RELATED [ChEBI:] synonym: "Ti" RELATED FORMULA [ChEBI:] synonym: "[Ti]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ti" RELATED InChI [ChEBI:] synonym: "InChIKey=RTAQQCXQSZGOHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-32-6 "CAS Registry Number" xref: ChemIDplus:7440-32-6 "CAS Registry Number" xref: WebElements:Ti "WebElements" is_a: CHEBI:33345 [Term] id: CHEBI:33342 name: zirconium atom def: "A titanium group element atom that has formula Zr." [] synonym: "zirconium" RELATED [ChEBI:] synonym: "zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "zirconio" RELATED [ChEBI:] synonym: "40Zr" RELATED [IUPAC:] synonym: "Zirkonium" RELATED [ChEBI:] synonym: "circonio" RELATED [ChEBI:] synonym: "Zr" RELATED [IUPAC:] synonym: "Zr" RELATED FORMULA [ChEBI:] synonym: "[Zr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zr" RELATED InChI [ChEBI:] synonym: "InChIKey=QCWXUUIWCKQGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Zr "WebElements" xref: NIST Chemistry WebBook:7440-67-7 "CAS Registry Number" xref: ChemIDplus:7440-67-7 "CAS Registry Number" is_a: CHEBI:33345 [Term] id: CHEBI:33343 name: hafnium atom def: "A titanium group element atom that has formula Hf." [] synonym: "hafnium" RELATED [ChEBI:] synonym: "hafnium" EXACT IUPAC_NAME [IUPAC:] synonym: "72Hf" RELATED [IUPAC:] synonym: "Hf" RELATED [IUPAC:] synonym: "hafnio" RELATED [ChEBI:] synonym: "Hf" RELATED FORMULA [ChEBI:] synonym: "[Hf]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hf" RELATED InChI [ChEBI:] synonym: "InChIKey=VBJZVLUMGGDVMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-58-6 "CAS Registry Number" xref: WebElements:Hf "WebElements" xref: ChemIDplus:7440-58-6 "CAS Registry Number" is_a: CHEBI:33345 [Term] id: CHEBI:33346 name: rutherfordium atom def: "A titanium group element atom that has formula Rf." [] synonym: "Ku" RELATED [ChEBI:] synonym: "104Rf" RELATED [IUPAC:] synonym: "Rf" RELATED [IUPAC:] synonym: "rutherfordium" EXACT IUPAC_NAME [IUPAC:] synonym: "kurchatovium" RELATED [ChEBI:] synonym: "rutherfordio" RELATED [ChEBI:] synonym: "rutherfordium" RELATED [ChEBI:] synonym: "unnilquadium" RELATED [IUPAC:] synonym: "Unq" RELATED [IUPAC:] synonym: "Rf" RELATED FORMULA [ChEBI:] synonym: "[Rf]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rf" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPLJIIQQIDVFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Rf "WebElements" is_a: CHEBI:33345 [Term] id: CHEBI:33347 name: vanadium group element atom synonym: "vanadium group element" RELATED [ChEBI:] synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium group elements" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:27698 name: vanadium atom alt_id: CHEBI:9930 alt_id: CHEBI:27274 def: "A vanadium group element atom that has formula V." [] synonym: "23V" RELATED [IUPAC:] synonym: "vanadio" RELATED [ChEBI:] synonym: "vanadium" RELATED [ChEBI:] synonym: "V" RELATED [IUPAC:] synonym: "V" RELATED [KEGG COMPOUND:] synonym: "vanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "Vanadium" RELATED [KEGG COMPOUND:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:V "WebElements" xref: ChemIDplus:7440-62-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-62-2 "CAS Registry Number" xref: KEGG COMPOUND:7440-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C06267 "KEGG COMPOUND" is_a: CHEBI:33347 relationship: has_role CHEBI:27027 [Term] id: CHEBI:33344 name: niobium atom def: "A vanadium group element atom that has formula Nb." [] synonym: "columbio" RELATED [ChEBI:] synonym: "Nb" RELATED [IUPAC:] synonym: "niobio" RELATED [ChEBI:] synonym: "niobium" RELATED [ChEBI:] synonym: "columbium" RELATED [NIST Chemistry WebBook:] synonym: "niobium" EXACT IUPAC_NAME [IUPAC:] synonym: "41Nb" RELATED [IUPAC:] synonym: "Niob" RELATED [ChEBI:] synonym: "Nb" RELATED FORMULA [ChEBI:] synonym: "[Nb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Nb" RELATED InChI [ChEBI:] synonym: "InChIKey=GUCVJGMIXFAOAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Nb "WebElements" xref: NIST Chemistry WebBook:7440-03-1 "CAS Registry Number" xref: ChemIDplus:7440-03-1 "CAS Registry Number" is_a: CHEBI:33347 [Term] id: CHEBI:52460 name: niobium-93 atom def: "The stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2." [] synonym: "niobium-93" EXACT IUPAC_NAME [IUPAC:] synonym: "niobium-93" RELATED [ChEBI:] synonym: "(93)41Nb" RELATED [IUPAC:] synonym: "(93)Nb" RELATED [IUPAC:] synonym: "Nb" RELATED FORMULA [ChEBI:] synonym: "[93Nb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Nb/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=GUCVJGMIXFAOAE-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33344 [Term] id: CHEBI:33348 name: tantalum atom def: "A vanadium group element atom that has formula Ta." [] synonym: "tantale" RELATED [ChEBI:] synonym: "tantalum" EXACT IUPAC_NAME [IUPAC:] synonym: "73Ta" RELATED [IUPAC:] synonym: "Ta" RELATED [IUPAC:] synonym: "tantalo" RELATED [ChEBI:] synonym: "Tantal" RELATED [ChEBI:] synonym: "tantalum" RELATED [ChEBI:] synonym: "Ta" RELATED FORMULA [ChEBI:] synonym: "[Ta]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ta" RELATED InChI [ChEBI:] synonym: "InChIKey=GUVRBAGPIYLISA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ta "WebElements" xref: ChemIDplus:7440-25-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-25-7 "CAS Registry Number" is_a: CHEBI:33347 [Term] id: CHEBI:33349 name: dubnium atom synonym: "Db" RELATED [IUPAC:] synonym: "Ns" RELATED [ChEBI:] synonym: "hahnium" RELATED [ChEBI:] synonym: "105Db" RELATED [IUPAC:] synonym: "dubnium" RELATED [ChEBI:] synonym: "dubnio" RELATED [ChEBI:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "Unp" RELATED [IUPAC:] synonym: "Ha" RELATED [ChEBI:] synonym: "unnilpentium" RELATED [IUPAC:] synonym: "dubnium" EXACT IUPAC_NAME [IUPAC:] synonym: "Db" RELATED FORMULA [ChEBI:] synonym: "[Db]" RELATED SMILES [ChEBI:] xref: WebElements:Db "WebElements" is_a: CHEBI:33347 [Term] id: CHEBI:33350 name: chromium group element atom synonym: "group 6 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium group element" RELATED [ChEBI:] synonym: "chromium group elements" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:28073 name: chromium atom alt_id: CHEBI:23235 alt_id: CHEBI:3678 def: "A chromium group element atom that has formula Cr." [] synonym: "chrome" RELATED [ChEBI:] synonym: "cromo" RELATED [ChEBI:] synonym: "Cr" RELATED [IUPAC:] synonym: "Chrom" RELATED [ChemIDplus:] synonym: "chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium" RELATED [ChEBI:] synonym: "24Cr" RELATED [IUPAC:] synonym: "Cr" RELATED [KEGG COMPOUND:] synonym: "Chromium" RELATED [KEGG COMPOUND:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAMTAEIAYCRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-47-3 "CAS Registry Number" xref: WebElements:Cr "WebElements" xref: KEGG COMPOUND:C06268 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-47-3 "CAS Registry Number" is_a: CHEBI:33350 relationship: has_role CHEBI:27027 [Term] id: CHEBI:50076 name: chromium-51 def: "A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival." [] synonym: "Chromium, isotope of mass 51" RELATED [ChemIDplus:] synonym: "51Cr" RELATED [ChemIDplus:] synonym: "chromium-51" EXACT IUPAC_NAME [IUPAC:] synonym: "(51)24Cr" RELATED [IUPAC:] synonym: "(51)Cr" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[51Cr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAMTAEIAYCRO-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14392-02-0 "CAS Registry Number" is_a: CHEBI:28073 relationship: has_role CHEBI:35211 [Term] id: CHEBI:28685 name: molybdenum atom alt_id: CHEBI:25369 alt_id: CHEBI:6968 alt_id: CHEBI:49750 def: "A chromium group element atom that has formula Mo." [] synonym: "molibdeno" RELATED [ChEBI:] synonym: "Mo" RELATED [IUPAC:] synonym: "molybdenum" RELATED [ChEBI:] synonym: "molybdene" RELATED [ChEBI:] synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdaen" RELATED [ChEBI:] synonym: "42Mo" RELATED [IUPAC:] synonym: "Molybdenum" RELATED [KEGG COMPOUND:] synonym: "Mo" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXTWBITQBERF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16205 "Gmelin Registry Number" xref: WebElements:Mo "WebElements" xref: NIST Chemistry WebBook:7439-98-7 "CAS Registry Number" xref: ChemIDplus:7439-98-7 "CAS Registry Number" xref: KEGG COMPOUND:7439-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00150 "KEGG COMPOUND" is_a: CHEBI:33350 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52633 name: molybdenum-95 def: "The stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(95)Mo" RELATED [IUPAC:] synonym: "molybdenum-95" EXACT IUPAC_NAME [IUPAC:] synonym: "(95)42Mo" RELATED [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[95Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXTWBITQBERF-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:28685 [Term] id: CHEBI:27998 name: tungsten atom alt_id: CHEBI:9779 alt_id: CHEBI:27170 def: "A chromium group element atom that has formula W." [] synonym: "tungsteno" RELATED [ChEBI:] synonym: "tungsten" RELATED [ChEBI:] synonym: "wolfram" EXACT IUPAC_NAME [IUPAC:] synonym: "Wolfram" RELATED [NIST Chemistry WebBook:] synonym: "wolframio" RELATED [ChEBI:] synonym: "wolframium" RELATED [ChEBI:] synonym: "W" RELATED [IUPAC:] synonym: "74W" RELATED [IUPAC:] synonym: "tungstene" RELATED [ChEBI:] synonym: "volframio" RELATED [ChEBI:] synonym: "tungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "Tungsten" RELATED [KEGG COMPOUND:] synonym: "W" RELATED FORMULA [KEGG COMPOUND:] synonym: "[W]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKWXMTUELFFGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:W "WebElements" xref: NIST Chemistry WebBook:7440-33-7 "CAS Registry Number" xref: Gmelin:16317 "Gmelin Registry Number" xref: ChemIDplus:7440-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C00753 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-33-7 "CAS Registry Number" is_a: CHEBI:33350 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52462 name: tungsten-183 def: "The stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2." [] synonym: "tungsten-183" EXACT IUPAC_NAME [IUPAC:] synonym: "(183)74W" RELATED [IUPAC:] synonym: "(183)W" RELATED [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[183W]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKWXMTUELFFGS-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:27998 [Term] id: CHEBI:33351 name: seaborgium atom synonym: "seaborgium" RELATED [ChEBI:] synonym: "106Sg" RELATED [IUPAC:] synonym: "seaborgium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sg" RELATED [IUPAC:] synonym: "seaborgio" RELATED [ChEBI:] synonym: "unnilhexium" RELATED [IUPAC:] synonym: "Unh" RELATED [ChEBI:] synonym: "Sg" RELATED FORMULA [ChEBI:] synonym: "[Sg]" RELATED SMILES [ChEBI:] xref: WebElements:Sg "WebElements" is_a: CHEBI:33350 [Term] id: CHEBI:33352 name: manganese group element atom synonym: "manganese group elements" RELATED [ChEBI:] synonym: "manganese group element" RELATED [ChEBI:] synonym: "group 7 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:18291 name: manganese atom alt_id: CHEBI:6681 alt_id: CHEBI:25153 alt_id: CHEBI:13382 def: "A manganese group element atom that has formula Mn." [] synonym: "Mn" RELATED [IUPAC:] synonym: "Mangan" RELATED [NIST Chemistry WebBook:] synonym: "manganeso" RELATED [ChEBI:] synonym: "manganum" RELATED [ChEBI:] synonym: "manganese" RELATED [ChEBI:] synonym: "manganese" RELATED [ChEBI:] synonym: "25Mn" RELATED [IUPAC:] synonym: "manganese" EXACT IUPAC_NAME [IUPAC:] synonym: "Manganese" RELATED [KEGG COMPOUND:] synonym: "Mn" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn" RELATED InChI [ChEBI:] synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7439-96-5 "CAS Registry Number" xref: WebElements:Mn "WebElements" xref: KEGG COMPOUND:7439-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C00034 "KEGG COMPOUND" is_a: CHEBI:33352 relationship: has_role CHEBI:27027 [Term] id: CHEBI:33353 name: technetium atom def: "A manganese group element atom that has formula Tc." [] synonym: "Technetium" RELATED [ChEBI:] synonym: "technetium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tc" RELATED [IUPAC:] synonym: "technetium" RELATED [ChEBI:] synonym: "43Tc" RELATED [IUPAC:] synonym: "technetium" RELATED [ChEBI:] synonym: "tecnecio" RELATED [ChEBI:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "[Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tc" RELATED InChI [ChEBI:] synonym: "InChIKey=GKLVYJBZJHMRIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Tc "WebElements" xref: ChemIDplus:7440-26-8 "CAS Registry Number" xref: ChEMBL:775266 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:7440-26-8 "CAS Registry Number" xref: Gmelin:16310 "Gmelin Registry Number" is_a: CHEBI:33352 [Term] id: CHEBI:33371 name: technetium-99 def: "A technetium atom that has formula Tc." [] synonym: "technetium-99" EXACT IUPAC_NAME [IUPAC:] synonym: "(99)Tc" RELATED [IUPAC:] synonym: "technetium, isotope of mass 99" RELATED [ChemIDplus:] synonym: "(99)43Tc" RELATED [IUPAC:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "[99Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tc/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKLVYJBZJHMRIY-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14133-76-7 "CAS Registry Number" xref: Gmelin:41657 "Gmelin Registry Number" is_a: CHEBI:33353 [Term] id: CHEBI:49882 name: rhenium atom alt_id: CHEBI:49879 alt_id: CHEBI:33354 def: "A manganese group element atom that has formula Re." [] synonym: "rhenium" RELATED [ChEBI:] synonym: "Rhenium" RELATED [ChEBI:] synonym: "rhenium" EXACT IUPAC_NAME [IUPAC:] synonym: "75Re" RELATED [IUPAC:] synonym: "renio" RELATED [ChEBI:] synonym: "rhenium" RELATED [ChEBI:] synonym: "Re" RELATED [ChEBI:] synonym: "Re" RELATED FORMULA [ChEBI:] synonym: "[Re]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Re" RELATED InChI [ChEBI:] synonym: "InChIKey=WUAPFZMCVAUBPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-15-5 "CAS Registry Number" xref: ChemIDplus:7440-15-5 "CAS Registry Number" xref: WebElements:Re "WebElements" is_a: CHEBI:33352 [Term] id: CHEBI:33355 name: bohrium atom synonym: "Bh" RELATED [IUPAC:] synonym: "bohrio" RELATED [ChEBI:] synonym: "Ns" RELATED [ChEBI:] synonym: "unnilseptium" RELATED [IUPAC:] synonym: "bohrium" RELATED [ChEBI:] synonym: "Uns" RELATED [IUPAC:] synonym: "bohrium" EXACT IUPAC_NAME [IUPAC:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "107Bh" RELATED [IUPAC:] synonym: "Bh" RELATED FORMULA [ChEBI:] synonym: "[Bh]" RELATED SMILES [ChEBI:] xref: WebElements:Bh "WebElements" is_a: CHEBI:33352 [Term] id: CHEBI:33356 name: iron group element atom synonym: "iron group element" RELATED [ChEBI:] synonym: "iron group elements" RELATED [ChEBI:] synonym: "group 8 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:18248 name: iron atom alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 def: "An iron group element atom that has formula Fe." [] synonym: "Eisen" RELATED [ChEBI:] synonym: "iron" EXACT IUPAC_NAME [IUPAC:] synonym: "26Fe" RELATED [IUPAC:] synonym: "ferrum" RELATED [IUPAC:] synonym: "Fe" RELATED [IUPAC:] synonym: "fer" RELATED [ChEBI:] synonym: "iron" RELATED [ChEBI:] synonym: "hierro" RELATED [ChEBI:] synonym: "Iron" RELATED [KEGG COMPOUND:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEYBQQBJWHFJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Fe "WebElements" xref: ChemIDplus:7439-89-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00023 "KEGG COMPOUND" xref: KEGG COMPOUND:7439-89-6 "CAS Registry Number" is_a: CHEBI:33356 relationship: has_role CHEBI:27027 [Term] id: CHEBI:52623 name: iron-57 atom def: "The stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(57)Fe" RELATED [IUPAC:] synonym: "(57)26Fe" RELATED [IUPAC:] synonym: "iron-57" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe" RELATED FORMULA [ChEBI:] synonym: "[57Fe]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEYBQQBJWHFJM-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:18248 [Term] id: CHEBI:30682 name: ruthenium atom def: "An iron group element atom that has formula Ru." [] synonym: "ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "44Ru" RELATED [IUPAC:] synonym: "Ru" RELATED [IUPAC:] synonym: "rutenio" RELATED [ChEBI:] synonym: "ruthenium" RELATED [ChEBI:] synonym: "Ruthenium" RELATED [ChEBI:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLSVCANCCWHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-18-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-18-8 "CAS Registry Number" xref: WebElements:Ru "WebElements" is_a: CHEBI:33356 is_a: CHEBI:33365 [Term] id: CHEBI:30687 name: osmium atom def: "An iron group element atom that has formula Os." [] synonym: "osmio" RELATED [ChEBI:] synonym: "Os" RELATED [IUPAC:] synonym: "76Os" RELATED [IUPAC:] synonym: "osmium" RELATED [ChEBI:] synonym: "osmium" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os" RELATED InChI [ChEBI:] synonym: "InChIKey=SYQBFIAQOQZEGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Os "WebElements" xref: ChemIDplus:7440-04-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-04-2 "CAS Registry Number" xref: Gmelin:16234 "Gmelin Registry Number" is_a: CHEBI:33356 is_a: CHEBI:33365 [Term] id: CHEBI:33357 name: hassium atom synonym: "unniloctium" RELATED [IUPAC:] synonym: "hahnium" RELATED [ChEBI:] synonym: "Hs" RELATED [IUPAC:] synonym: "hassium" RELATED [ChEBI:] synonym: "hassio" RELATED [ChEBI:] synonym: "108Hs" RELATED [IUPAC:] synonym: "Uno" RELATED [IUPAC:] synonym: "Ha" RELATED [ChEBI:] synonym: "hassium" EXACT IUPAC_NAME [IUPAC:] synonym: "Hs" RELATED FORMULA [ChEBI:] synonym: "[Hs]" RELATED SMILES [ChEBI:] xref: WebElements:Hs "WebElements" is_a: CHEBI:33356 [Term] id: CHEBI:33358 name: cobalt group element atom synonym: "group 9 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt group elements" RELATED [ChEBI:] synonym: "cobalt group element" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:27638 name: cobalt atom alt_id: CHEBI:23335 alt_id: CHEBI:3788 def: "A cobalt group element atom that has formula Co." [] synonym: "cobalto" RELATED [ChEBI:] synonym: "Co" RELATED [IUPAC:] synonym: "27Co" RELATED [IUPAC:] synonym: "cobaltum" RELATED [ChEBI:] synonym: "cobalt" RELATED [ChEBI:] synonym: "Kobalt" RELATED [NIST Chemistry WebBook:] synonym: "cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt" RELATED [KEGG COMPOUND:] synonym: "Co" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Co]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co" RELATED InChI [ChEBI:] synonym: "InChIKey=GUTLYIVDDKVIGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-48-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-48-4 "CAS Registry Number" xref: WebElements:Co "WebElements" xref: KEGG COMPOUND:C00175 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-48-4 "CAS Registry Number" is_a: CHEBI:33358 relationship: has_role CHEBI:27027 [Term] id: CHEBI:33359 name: rhodium atom def: "A cobalt group element atom that has formula Rh." [] synonym: "rodio" RELATED [ChEBI:] synonym: "rhodium" RELATED [ChEBI:] synonym: "Rh" RELATED [ChEBI:] synonym: "45Rh" RELATED [IUPAC:] synonym: "rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "Rh" RELATED FORMULA [ChEBI:] synonym: "[Rh]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rh" RELATED InChI [ChEBI:] synonym: "InChIKey=MHOVAHRLVXNVSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Rh "WebElements" xref: ChemIDplus:7440-16-6 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" xref: NIST Chemistry WebBook:7440-16-6 "CAS Registry Number" is_a: CHEBI:33358 is_a: CHEBI:33365 [Term] id: CHEBI:49666 name: iridium atom alt_id: CHEBI:33360 alt_id: CHEBI:49665 def: "A cobalt group element atom that has formula Ir." [] synonym: "iridium" RELATED [ChEBI:] synonym: "iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "77Ir" RELATED [IUPAC:] synonym: "Ir" RELATED [IUPAC:] synonym: "iridio" RELATED [ChEBI:] synonym: "Ir" RELATED FORMULA [ChEBI:] synonym: "[Ir]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ir" RELATED InChI [ChEBI:] synonym: "InChIKey=GKOZUEZYRPOHIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7439-88-5 "CAS Registry Number" xref: WebElements:Ir "WebElements" xref: ChemIDplus:7439-88-5 "CAS Registry Number" is_a: CHEBI:33358 is_a: CHEBI:33365 [Term] id: CHEBI:33361 name: meitnerium atom synonym: "meitnerium" RELATED [ChEBI:] synonym: "unnilennium" RELATED [IUPAC:] synonym: "meitnerium" EXACT IUPAC_NAME [IUPAC:] synonym: "Une" RELATED [IUPAC:] synonym: "Mt" RELATED [IUPAC:] synonym: "109Mt" RELATED [IUPAC:] synonym: "meitnerio" RELATED [ChEBI:] synonym: "Mt" RELATED FORMULA [ChEBI:] synonym: "[Mt]" RELATED SMILES [ChEBI:] xref: WebElements:Mt "WebElements" is_a: CHEBI:33358 [Term] id: CHEBI:33362 name: nickel group element atom synonym: "nickel group elements" RELATED [ChEBI:] synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel group element" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:28112 name: nickel atom alt_id: CHEBI:25515 alt_id: CHEBI:7552 def: "Chemical element with atomic number 28." [] synonym: "niquel" RELATED [ChEBI:] synonym: "28Ni" RELATED [IUPAC:] synonym: "Raney alloy" RELATED [ChemIDplus:] synonym: "nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED [IUPAC:] synonym: "niccolum" RELATED [ChEBI:] synonym: "Nickel" RELATED [ChEBI:] synonym: "nickel" RELATED [ChEBI:] synonym: "Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ni]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHVJJICTQNCMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ni "WebElements" xref: CiteXplore:12756270 "PubMed citation" xref: CiteXplore:9886425 "PubMed citation" xref: Gmelin:16229 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-02-0 "CAS Registry Number" xref: CiteXplore:14634084 "PubMed citation" xref: ChemIDplus:7440-02-0 "CAS Registry Number" xref: CiteXplore:14734778 "PubMed citation" xref: KEGG COMPOUND:C00291 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-02-0 "CAS Registry Number" is_a: CHEBI:33362 relationship: has_role CHEBI:53000 relationship: has_role CHEBI:27027 [Term] id: CHEBI:33363 name: palladium def: "A nickel group element atom that has formula Pd." [] synonym: "Pd" RELATED [IUPAC:] synonym: "paladio" RELATED [ChEBI:] synonym: "palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "46Pd" RELATED [IUPAC:] synonym: "Pd" RELATED FORMULA [ChEBI:] synonym: "[Pd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pd" RELATED InChI [ChEBI:] synonym: "InChIKey=KDLHZDBZIXYQEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-05-3 "CAS Registry Number" xref: WebElements:Pd "WebElements" is_a: CHEBI:33362 is_a: CHEBI:33365 [Term] id: CHEBI:33364 name: platinum def: "A nickel group element atom that has formula Pt." [] synonym: "platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "platino" RELATED [ChEBI:] synonym: "platine" RELATED [ChEBI:] synonym: "Pt" RELATED [IUPAC:] synonym: "78Pt" RELATED [IUPAC:] synonym: "Platin" RELATED [ChEBI:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt" RELATED InChI [ChEBI:] synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" xref: WebElements:Pt "WebElements" xref: ChemIDplus:7440-06-4 "CAS Registry Number" is_a: CHEBI:33362 is_a: CHEBI:33365 [Term] id: CHEBI:33367 name: darmstadtium synonym: "ununnilium" RELATED [IUPAC:] synonym: "Uun" RELATED [IUPAC:] synonym: "darmstadtio" RELATED [ChEBI:] synonym: "Ds" RELATED [IUPAC:] synonym: "darmstadtium" EXACT IUPAC_NAME [IUPAC:] synonym: "110Ds" RELATED [IUPAC:] synonym: "Ds" RELATED FORMULA [ChEBI:] synonym: "*" RELATED SMILES [ChEBI:] xref: WebElements:Ds "WebElements" is_a: CHEBI:33362 [Term] id: CHEBI:33366 name: copper group element atom synonym: "copper group elements" RELATED [ChEBI:] synonym: "coinage metals" RELATED [ChEBI:] synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "copper group element" RELATED [ChEBI:] is_a: CHEBI:27081 is_a: CHEBI:33561 [Term] id: CHEBI:28694 name: copper atom alt_id: CHEBI:3874 alt_id: CHEBI:23376 def: "A copper group element atom that has formula Cu." [] synonym: "Kupfer" RELATED [ChEBI:] synonym: "copper" RELATED [ChEBI:] synonym: "cobre" RELATED [ChEBI:] synonym: "29Cu" RELATED [IUPAC:] synonym: "cuprum" RELATED [IUPAC:] synonym: "cuivre" RELATED [ChEBI:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu" RELATED [IUPAC:] synonym: "Copper" RELATED [KEGG COMPOUND:] synonym: "Cu" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Cu "WebElements" xref: Gmelin:16269 "Gmelin Registry Number" xref: ChEMBL:774527 "ChEMBL COMPOUND" xref: KEGG COMPOUND:C00070 "KEGG COMPOUND" xref: KEGG COMPOUND:7440-50-8 "CAS Registry Number" xref: ChemIDplus:7440-50-8 "CAS Registry Number" is_a: CHEBI:33366 relationship: has_role CHEBI:27027 [Term] id: CHEBI:30512 name: silver atom def: "A copper group element atom that has formula Ag." [] synonym: "argent" RELATED [ChEBI:] synonym: "silver" RELATED [ChEBI:] synonym: "47Ag" RELATED [IUPAC:] synonym: "Ag" RELATED [IUPAC:] synonym: "argentum" RELATED [IUPAC:] synonym: "plata" RELATED [ChEBI:] synonym: "Silber" RELATED [ChemIDplus:] synonym: "silver" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag" RELATED InChI [ChEBI:] synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Ag "WebElements" xref: ChemIDplus:7440-22-4 "CAS Registry Number" is_a: CHEBI:33366 [Term] id: CHEBI:29287 name: gold atom def: "A copper group element atom that has formula Au." [] synonym: "oro" RELATED [ChEBI:] synonym: "gold" RELATED [ChEBI:] synonym: "aurum" RELATED [IUPAC:] synonym: "79Au" RELATED [IUPAC:] synonym: "or" RELATED [ChEBI:] synonym: "Gold" RELATED [ChEBI:] synonym: "Au" RELATED [IUPAC:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-57-5 "CAS Registry Number" xref: WebElements:Au "WebElements" is_a: CHEBI:33366 [Term] id: CHEBI:33368 name: roentgenium atom synonym: "111Rg" RELATED [IUPAC:] synonym: "Uuu" RELATED [ChEBI:] synonym: "roentgenium" RELATED [ChEBI:] synonym: "roentgenio" RELATED [ChEBI:] synonym: "Roentgenium" RELATED [ChEBI:] synonym: "roentgenium" EXACT IUPAC_NAME [IUPAC:] synonym: "unununium" RELATED [ChEBI:] synonym: "Rg" RELATED [IUPAC:] synonym: "Rg" RELATED FORMULA [ChEBI:] synonym: "*" RELATED SMILES [ChEBI:] xref: WebElements:Rg "WebElements" is_a: CHEBI:33366 [Term] id: CHEBI:33330 name: scandium atom def: "A rare earth metal atom that has formula Sc." [] synonym: "Sc" RELATED [IUPAC:] synonym: "Skandium" RELATED [ChEBI:] synonym: "scandium" EXACT IUPAC_NAME [IUPAC:] synonym: "escandio" RELATED [ChEBI:] synonym: "21Sc" RELATED [IUPAC:] synonym: "scandium" RELATED [ChEBI:] synonym: "Sc" RELATED FORMULA [ChEBI:] synonym: "[Sc]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sc" RELATED InChI [ChEBI:] synonym: "InChIKey=SIXSYDAISGFNSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-20-2 "CAS Registry Number" xref: WebElements:Sc "WebElements" xref: ChemIDplus:7440-20-2 "CAS Registry Number" is_a: CHEBI:33321 is_a: CHEBI:33335 is_a: CHEBI:33561 [Term] id: CHEBI:52635 name: scandium-45 atom def: "The stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(45)Sc" RELATED [IUPAC:] synonym: "scandium-45" RELATED [ChEBI:] synonym: "scandium-45" EXACT IUPAC_NAME [IUPAC:] synonym: "(45)21Sc" RELATED [IUPAC:] synonym: "Sc" RELATED FORMULA [ChEBI:] synonym: "[45Sc]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sc/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SIXSYDAISGFNSX-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33330 [Term] id: CHEBI:33331 name: yttrium atom def: "A rare earth metal atom that has formula Y." [] synonym: "yttrium" RELATED [ChEBI:] synonym: "ytrio" RELATED [ChEBI:] synonym: "39Y" RELATED [IUPAC:] synonym: "Y" RELATED [ChEBI:] synonym: "yttrium" EXACT IUPAC_NAME [IUPAC:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQVUPCCIRVNHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-65-5 "CAS Registry Number" xref: WebElements:Y "WebElements" xref: NIST Chemistry WebBook:7440-65-5 "CAS Registry Number" xref: Gmelin:16319 "Gmelin Registry Number" is_a: CHEBI:33321 is_a: CHEBI:33335 is_a: CHEBI:33561 [Term] id: CHEBI:52622 name: yttrium-89 atom def: "The stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2." [] synonym: "yttrium-89" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium-89" RELATED [ChEBI:] synonym: "(89)39Y" RELATED [IUPAC:] synonym: "(89)Y" RELATED [IUPAC:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[89Y]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQVUPCCIRVNHF-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33331 [Term] id: CHEBI:33382 name: lutetium atom def: "A d-block element atom that has formula Lu." [] synonym: "Cassiopeium" RELATED [ChEBI:] synonym: "lutetium" EXACT IUPAC_NAME [IUPAC:] synonym: "cassiopium" RELATED [ChEBI:] synonym: "Lutetium" RELATED [ChEBI:] synonym: "lutetium" RELATED [ChEBI:] synonym: "lutecio" RELATED [ChEBI:] synonym: "lutecium" RELATED [ChEBI:] synonym: "Lu" RELATED [IUPAC:] synonym: "71Lu" RELATED [IUPAC:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "[Lu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Lu" RELATED InChI [ChEBI:] synonym: "InChIKey=OHSVLFRHMCKCQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16202 "Gmelin Registry Number" xref: ChemIDplus:7439-94-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-94-3 "CAS Registry Number" xref: WebElements:Lu "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33561 [Term] id: CHEBI:33397 name: lawrencium atom def: "A d-block element atom that has formula Lr." [] synonym: "laurencio" RELATED [ChEBI:] synonym: "lawrencium" EXACT IUPAC_NAME [IUPAC:] synonym: "103Lr" RELATED [IUPAC:] synonym: "lawrencio" RELATED [ChEBI:] synonym: "lawrencium" RELATED [ChEBI:] synonym: "Lr" RELATED [IUPAC:] synonym: "unniltrium" RELATED [IUPAC:] synonym: "Unt" RELATED [IUPAC:] synonym: "Lr" RELATED FORMULA [ChEBI:] synonym: "[Lr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Lr" RELATED InChI [ChEBI:] synonym: "InChIKey=CNQCVBJFEGMYDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Lr "WebElements" xref: ChemIDplus:22537-19-5 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33561 [Term] id: CHEBI:27081 name: transition element atom def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] synonym: "metal de transition" RELATED [ChEBI:] synonym: "transition metal" RELATED [ChEBI:] synonym: "metal de transicion" RELATED [ChEBI:] synonym: "Uebergangselement" RELATED [ChEBI:] synonym: "transition element" EXACT IUPAC_NAME [IUPAC:] synonym: "transition element" RELATED [ChEBI:] synonym: "metaux de transition" RELATED [ChEBI:] synonym: "transition elements" RELATED [ChEBI:] synonym: "metales de transicion" RELATED [ChEBI:] synonym: "Uebergangsmetalle" RELATED [ChEBI:] synonym: "transition metals" RELATED [ChEBI:] is_a: CHEBI:33521 [Term] id: CHEBI:33321 name: rare earth metal atom synonym: "rare earth metals" EXACT IUPAC_NAME [IUPAC:] synonym: "rare earth metal" RELATED [ChEBI:] is_a: CHEBI:27081 [Term] id: CHEBI:33319 name: lanthanoid atom synonym: "Lanthanoidenreiche" RELATED [ChEBI:] synonym: "lanthanide" RELATED [ChEBI:] synonym: "lanthanoid" RELATED [ChEBI:] synonym: "lanthanoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Lanthanoid" RELATED [ChEBI:] synonym: "lanthanides" RELATED [ChEBI:] synonym: "Lanthanoide" RELATED [ChEBI:] synonym: "Lanthanoidengruppe" RELATED [ChEBI:] synonym: "Ln" RELATED [ChEBI:] is_a: CHEBI:33321 [Term] id: CHEBI:32999 name: europium atom def: "A lanthanoid atom that has formula Eu." [] synonym: "europium" RELATED [ChEBI:] synonym: "Eu" RELATED [IUPAC:] synonym: "63Eu" RELATED [IUPAC:] synonym: "europio" RELATED [ChEBI:] synonym: "europium" EXACT IUPAC_NAME [IUPAC:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu" RELATED InChI [ChEBI:] synonym: "InChIKey=OGPBJKLSAFTDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16279 "Gmelin Registry Number" xref: ChemIDplus:7440-53-1 "CAS Registry Number" xref: WebElements:Eu "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:52637 name: europium-151 atom def: "The stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(151)Eu" RELATED [IUPAC:] synonym: "europium-151" EXACT IUPAC_NAME [IUPAC:] synonym: "(151)63Eu" RELATED [IUPAC:] synonym: "europium-151" RELATED [ChEBI:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[151Eu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGPBJKLSAFTDLK-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:32999 [Term] id: CHEBI:33336 name: lanthanum atom def: "A scandium group element atom that has formula La." [] synonym: "lanthanum" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum" RELATED [ChEBI:] synonym: "lanthane" RELATED [ChEBI:] synonym: "57La" RELATED [IUPAC:] synonym: "lantano" RELATED [ChEBI:] synonym: "Lanthan" RELATED [ChEBI:] synonym: "La" RELATED [ChEBI:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLIPJUXYLNCLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16203 "Gmelin Registry Number" xref: ChemIDplus:7439-91-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-91-0 "CAS Registry Number" xref: WebElements:La "WebElements" is_a: CHEBI:33335 is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:52627 name: lanthanum-139 atom def: "The stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2." [] synonym: "lanthanum-139" RELATED [ChEBI:] synonym: "lanthanum-139" EXACT IUPAC_NAME [IUPAC:] synonym: "(139)La" RELATED [IUPAC:] synonym: "(139)57La" RELATED [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[139La]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLIPJUXYLNCLC-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33336 [Term] id: CHEBI:33369 name: cerium def: "A lanthanoid atom that has formula Ce." [] synonym: "Zer" RELATED [ChEBI:] synonym: "Ce" RELATED [IUPAC:] synonym: "cerio" RELATED [ChEBI:] synonym: "58Ce" RELATED [IUPAC:] synonym: "cerium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cer" RELATED [ChEBI:] synonym: "cerium" EXACT [ChEBI:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce" RELATED InChI [ChEBI:] synonym: "InChIKey=GWXLDORMOJMVQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-45-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-45-1 "CAS Registry Number" xref: WebElements:Ce "WebElements" xref: Gmelin:16275 "Gmelin Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:49828 name: praseodymium atom alt_id: CHEBI:49827 alt_id: CHEBI:33370 def: "A lanthanoid atom that has formula Pr." [] synonym: "praseodymium" RELATED [ChEBI:] synonym: "praseodimio" RELATED [ChEBI:] synonym: "59Pr" RELATED [IUPAC:] synonym: "praseodymium" EXACT IUPAC_NAME [IUPAC:] synonym: "praseodyme" RELATED [ChEBI:] synonym: "Pr" RELATED [IUPAC:] synonym: "Praseodym" RELATED [ChEBI:] synonym: "Pr" RELATED FORMULA [ChEBI:] synonym: "[Pr]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pr" RELATED InChI [ChEBI:] synonym: "InChIKey=PUDIUYLPXJFUGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Pr "WebElements" xref: ChemIDplus:7440-10-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-10-0 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33372 name: neodymium atom def: "A lanthanoid atom that has formula Nd." [] synonym: "neodymium" RELATED [ChEBI:] synonym: "Nd" RELATED [IUPAC:] synonym: "neodyme" RELATED [ChEBI:] synonym: "neodymium" EXACT IUPAC_NAME [IUPAC:] synonym: "neodimio" RELATED [ChEBI:] synonym: "60Nd" RELATED [IUPAC:] synonym: "Neodym" RELATED [ChEBI:] synonym: "Nd" RELATED FORMULA [ChEBI:] synonym: "[Nd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Nd" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFYFXOXNSNQGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-00-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-00-8 "CAS Registry Number" xref: WebElements:Nd "WebElements" xref: Gmelin:16212 "Gmelin Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33373 name: promethium atom def: "A lanthanoid atom that has formula Pm." [] synonym: "promethium" RELATED [ChEBI:] synonym: "prometio" RELATED [ChEBI:] synonym: "61Pm" RELATED [IUPAC:] synonym: "Promethium" RELATED [ChEBI:] synonym: "promethium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pm" RELATED [IUPAC:] synonym: "promethium" RELATED [ChEBI:] synonym: "Pm" RELATED FORMULA [ChEBI:] synonym: "[Pm]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pm" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMWBBYLQSCNPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-12-2 "CAS Registry Number" xref: WebElements:Pm "WebElements" xref: ChemIDplus:7440-12-2 "CAS Registry Number" xref: Gmelin:16237 "Gmelin Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33374 name: samarium atom def: "A lanthanoid atom that has formula Sm." [] synonym: "samario" RELATED [ChEBI:] synonym: "62Sm" RELATED [IUPAC:] synonym: "samarium" RELATED [ChEBI:] synonym: "samarium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sm" RELATED [IUPAC:] synonym: "Sm" RELATED FORMULA [ChEBI:] synonym: "[Sm]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sm" RELATED InChI [ChEBI:] synonym: "InChIKey=KZUNJOHGWZRPMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16301 "Gmelin Registry Number" xref: WebElements:Sm "WebElements" xref: NIST Chemistry WebBook:7440-19-9 "CAS Registry Number" xref: ChemIDplus:7440-19-9 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33375 name: gadolinium atom def: "A lanthanoid atom that has formula Gd." [] synonym: "gadolinio" RELATED [ChEBI:] synonym: "Gd" RELATED [IUPAC:] synonym: "64Gd" RELATED [IUPAC:] synonym: "gadolinium" RELATED [ChEBI:] synonym: "gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd" RELATED InChI [ChEBI:] synonym: "InChIKey=UIWYJDYFSGRHKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-54-2 "CAS Registry Number" xref: WebElements:Gd "WebElements" xref: ChemIDplus:7440-54-2 "CAS Registry Number" xref: Gmelin:16286 "Gmelin Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33376 name: terbium atom def: "A lanthanoid atom that has formula Tb." [] synonym: "terbium" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium" RELATED [ChEBI:] synonym: "terbio" RELATED [ChEBI:] synonym: "65Tb" RELATED [IUPAC:] synonym: "Tb" RELATED [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "[Tb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tb" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCRRIHWUXGPOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-27-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-27-9 "CAS Registry Number" xref: Gmelin:16311 "Gmelin Registry Number" xref: WebElements:Tb "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33377 name: dysprosium atom def: "A lanthanoid atom that has formula Dy." [] synonym: "Dy" RELATED [IUPAC:] synonym: "66Dy" RELATED [IUPAC:] synonym: "dysprosium" EXACT IUPAC_NAME [IUPAC:] synonym: "dysprosium" RELATED [ChEBI:] synonym: "disprosio" RELATED [ChEBI:] synonym: "Dy" RELATED FORMULA [ChEBI:] synonym: "[Dy]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Dy" RELATED InChI [ChEBI:] synonym: "InChIKey=KBQHZAAAGSGFKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Dy "WebElements" xref: ChemIDplus:7429-91-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7429-91-6 "CAS Registry Number" xref: Gmelin:16278 "Gmelin Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:49648 name: holmium atom alt_id: CHEBI:33378 alt_id: CHEBI:49647 def: "A lanthanoid atom that has formula Ho." [] synonym: "holmium" RELATED [ChEBI:] synonym: "Ho" RELATED [IUPAC:] synonym: "holmium" EXACT IUPAC_NAME [IUPAC:] synonym: "holmio" RELATED [ChEBI:] synonym: "67Ho" RELATED [IUPAC:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "[Ho]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ho" RELATED InChI [ChEBI:] synonym: "InChIKey=KJZYNXUDTRRSPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16291 "Gmelin Registry Number" xref: WebElements:Ho "WebElements" xref: NIST Chemistry WebBook:7440-60-0 "CAS Registry Number" xref: ChemIDplus:7440-60-0 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33379 name: erbium def: "A lanthanoid atom that has formula Er." [] synonym: "erbio" RELATED [ChEBI:] synonym: "erbium" EXACT IUPAC_NAME [IUPAC:] synonym: "68Er" RELATED [IUPAC:] synonym: "Er" RELATED [IUPAC:] synonym: "Er" RELATED FORMULA [ChEBI:] synonym: "[Er]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Er" RELATED InChI [ChEBI:] synonym: "InChIKey=UYAHIZSMUZPPFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Er "WebElements" xref: NIST Chemistry WebBook:7440-52-0 "CAS Registry Number" xref: Gmelin:16280 "Gmelin Registry Number" xref: ChemIDplus:7440-52-0 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33380 name: thulium atom def: "A lanthanoid atom that has formula Tm." [] synonym: "tulio" RELATED [ChEBI:] synonym: "thulium" RELATED [ChEBI:] synonym: "Tm" RELATED [ChEBI:] synonym: "69Tm" RELATED [IUPAC:] synonym: "thulium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tm" RELATED FORMULA [ChEBI:] synonym: "[Tm]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tm" RELATED InChI [ChEBI:] synonym: "InChIKey=FRNOGLGSGLTDKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16307 "Gmelin Registry Number" xref: ChemIDplus:7440-30-4 "CAS Registry Number" xref: WebElements:Tm "WebElements" xref: NIST Chemistry WebBook:7440-30-4 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33381 name: ytterbium def: "A lanthanoid atom that has formula Yb." [] synonym: "yterbio" RELATED [ChEBI:] synonym: "ytterbium" EXACT IUPAC_NAME [IUPAC:] synonym: "70Yb" RELATED [IUPAC:] synonym: "Yb" RELATED [IUPAC:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "[Yb]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Yb" RELATED InChI [ChEBI:] synonym: "InChIKey=NAWDYIZEMPQZHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16320 "Gmelin Registry Number" xref: ChemIDplus:7440-64-4 "CAS Registry Number" xref: WebElements:Yb "WebElements" xref: NIST Chemistry WebBook:7440-64-4 "CAS Registry Number" is_a: CHEBI:33319 is_a: CHEBI:33562 [Term] id: CHEBI:33335 name: scandium group element atom synonym: "scandium group element" RELATED [ChEBI:] synonym: "scandium group elements" RELATED [ChEBI:] synonym: "group 3 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 [Term] id: CHEBI:33337 name: actinium atom def: "A scandium group element atom that has formula Ac." [] synonym: "actinio" RELATED [ChEBI:] synonym: "actinium" RELATED [ChEBI:] synonym: "89Ac" RELATED [IUPAC:] synonym: "actinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac" RELATED [IUPAC:] synonym: "Aktinium" RELATED [ChEBI:] synonym: "Ac" RELATED FORMULA [ChEBI:] synonym: "[Ac]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ac" RELATED InChI [ChEBI:] synonym: "InChIKey=QQINRWTZWGJFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-34-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-34-8 "CAS Registry Number" xref: WebElements:Ac "WebElements" is_a: CHEBI:33335 is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33365 name: platinum group metal atom synonym: "Platinmetalle" RELATED [ChEBI:] synonym: "PGM" RELATED [ChEBI:] synonym: "platinum group metals" RELATED [ChEBI:] synonym: "platinum group metal" RELATED [ChEBI:] synonym: "platinum metals" RELATED [ChEBI:] synonym: "Platinoide" RELATED [ChEBI:] synonym: "platinoid" RELATED [ChEBI:] is_a: CHEBI:27081 [Term] id: CHEBI:33562 name: f-block element atom synonym: "f-block element" RELATED [ChEBI:] synonym: "f-block elements" RELATED [ChEBI:] is_a: CHEBI:27081 [Term] id: CHEBI:33385 name: thorium def: "An actinoid atom that has formula Th." [] synonym: "90Th" RELATED [IUPAC:] synonym: "thorium" EXACT IUPAC_NAME [IUPAC:] synonym: "torio" RELATED [ChEBI:] synonym: "Th" RELATED [IUPAC:] synonym: "Th" RELATED FORMULA [ChEBI:] synonym: "[Th]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Th" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLUVFAKFWKJRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-29-1 "CAS Registry Number" xref: ChemIDplus:7440-29-1 "CAS Registry Number" xref: WebElements:Th "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33386 name: protactinium atom def: "An actinoid atom that has formula Pa." [] synonym: "protactinio" RELATED [ChEBI:] synonym: "91Pa" RELATED [IUPAC:] synonym: "Pa" RELATED [IUPAC:] synonym: "protactinium" RELATED [ChEBI:] synonym: "protactinium" EXACT IUPAC_NAME [IUPAC:] synonym: "protoactinium" RELATED [NIST Chemistry WebBook:] synonym: "brevium" RELATED [ChEBI:] synonym: "Pa" RELATED FORMULA [ChEBI:] synonym: "[Pa]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pa" RELATED InChI [ChEBI:] synonym: "InChIKey=XLROVYAPLOFLNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-13-3 "CAS Registry Number" xref: ChemIDplus:7440-13-3 "CAS Registry Number" xref: WebElements:Pa "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:27214 name: uranium atom def: "An actinoid atom that has formula U." [] synonym: "uranium" RELATED [ChEBI:] synonym: "U" RELATED [IUPAC:] synonym: "Uran" RELATED [ChEBI:] synonym: "uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "92U" RELATED [IUPAC:] synonym: "uranio" RELATED [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U" RELATED InChI [ChEBI:] synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-61-1 "CAS Registry Number" xref: WebElements:U "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33387 name: neptunium atom def: "An actinoid atom that has formula Np." [] synonym: "neptunio" RELATED [ChEBI:] synonym: "93Np" RELATED [IUPAC:] synonym: "Np" RELATED [IUPAC:] synonym: "neptunium" EXACT IUPAC_NAME [IUPAC:] synonym: "neptunium" RELATED [ChEBI:] synonym: "Np" RELATED FORMULA [ChEBI:] synonym: "[Np]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Np" RELATED InChI [ChEBI:] synonym: "InChIKey=LFNLGNPSGWYGGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7439-99-8 "CAS Registry Number" xref: WebElements:Np "WebElements" xref: ChemIDplus:7439-99-8 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33388 name: plutonium atom def: "An actinoid atom that has formula Pu." [] synonym: "plutonio" RELATED [ChEBI:] synonym: "Pu" RELATED [ChEBI:] synonym: "plutonium" RELATED [ChEBI:] synonym: "94Pu" RELATED [IUPAC:] synonym: "plutonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pu" RELATED FORMULA [ChEBI:] synonym: "[Pu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pu" RELATED InChI [ChEBI:] synonym: "InChIKey=OYEHPCDNVJXUIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-07-5 "CAS Registry Number" xref: WebElements:Pu "WebElements" xref: NIST Chemistry WebBook:7440-07-5 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33389 name: americium atom def: "An actinoid atom that has formula Am." [] synonym: "americium" RELATED [ChEBI:] synonym: "Am" RELATED [IUPAC:] synonym: "americium" RELATED [ChEBI:] synonym: "Americium" RELATED [ChEBI:] synonym: "95Am" RELATED [IUPAC:] synonym: "americio" RELATED [ChEBI:] synonym: "Amerizium" RELATED [ChEBI:] synonym: "americium" EXACT IUPAC_NAME [IUPAC:] synonym: "Am" RELATED FORMULA [ChEBI:] synonym: "[Am]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Am" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQXZNRPTYVCNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Am "WebElements" xref: NIST Chemistry WebBook:7440-35-9 "CAS Registry Number" xref: ChemIDplus:7440-35-9 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33390 name: curium atom def: "An actinoid atom that has formula Cm." [] synonym: "curium" RELATED [ChEBI:] synonym: "Cm" RELATED [IUPAC:] synonym: "curio" RELATED [ChEBI:] synonym: "96Cm" RELATED [IUPAC:] synonym: "curium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cm" RELATED FORMULA [ChEBI:] synonym: "[Cm]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cm" RELATED InChI [ChEBI:] synonym: "InChIKey=NIWWFAAXEMMFMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-51-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-51-9 "CAS Registry Number" xref: WebElements:Cm "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33391 name: berkelium atom def: "An actinoid atom that has formula Bk." [] synonym: "berkelium" RELATED [ChEBI:] synonym: "Bk" RELATED [ChEBI:] synonym: "Berkelium" RELATED [ChEBI:] synonym: "97Bk" RELATED [IUPAC:] synonym: "berkelio" RELATED [ChEBI:] synonym: "berkelium" RELATED [ChEBI:] synonym: "berkelium" EXACT IUPAC_NAME [IUPAC:] synonym: "Bk" RELATED FORMULA [ChEBI:] synonym: "[Bk]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bk" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVKJRSRVJTHTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Bk "WebElements" xref: ChemIDplus:7440-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-40-6 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33392 name: californium atom def: "An actinoid atom that has formula Cf." [] synonym: "californium" RELATED [ChEBI:] synonym: "californio" RELATED [ChEBI:] synonym: "Kalifornium" RELATED [ChEBI:] synonym: "californium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cf" RELATED [IUPAC:] synonym: "98Cf" RELATED [ChEBI:] synonym: "Cf" RELATED FORMULA [ChEBI:] synonym: "[Cf]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cf" RELATED InChI [ChEBI:] synonym: "InChIKey=HGLDOAKPQXAFKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Cf "WebElements" xref: ChemIDplus:7440-71-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-71-3 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33393 name: einsteinium atom def: "An actinoid atom that has formula Es." [] synonym: "99Es" RELATED [IUPAC:] synonym: "einsteinium" RELATED [ChEBI:] synonym: "einsteinio" RELATED [ChEBI:] synonym: "einsteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Es" RELATED [IUPAC:] synonym: "Es" RELATED FORMULA [ChEBI:] synonym: "[Es]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Es" RELATED InChI [ChEBI:] synonym: "InChIKey=CKBRQZNRCSJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Es "WebElements" xref: NIST Chemistry WebBook:7429-92-7 "CAS Registry Number" xref: ChemIDplus:7429-92-7 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33394 name: fermium def: "An actinoid atom that has formula Fm." [] synonym: "Fm" RELATED [IUPAC:] synonym: "100Fm" RELATED [IUPAC:] synonym: "fermio" RELATED [ChEBI:] synonym: "fermium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fm" RELATED FORMULA [ChEBI:] synonym: "[Fm]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fm" RELATED InChI [ChEBI:] synonym: "InChIKey=MIORUQGGZCBUGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-72-4 "CAS Registry Number" xref: WebElements:Fm "WebElements" xref: ChemIDplus:7440-72-4 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33395 name: mendelevium atom def: "An actinoid atom that has formula Md." [] synonym: "mendelevium" RELATED [ChEBI:] synonym: "mendelevium" EXACT IUPAC_NAME [IUPAC:] synonym: "mendelevium" RELATED [ChEBI:] synonym: "Unu" RELATED [IUPAC:] synonym: "Md" RELATED [IUPAC:] synonym: "mendelevio" RELATED [ChEBI:] synonym: "unnilunium" RELATED [IUPAC:] synonym: "Mendelevium" RELATED [ChEBI:] synonym: "101Md" RELATED [IUPAC:] synonym: "Md" RELATED FORMULA [ChEBI:] synonym: "[Md]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Md" RELATED InChI [ChEBI:] synonym: "InChIKey=MQVSLOYRCXQRPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:Md "WebElements" xref: ChemIDplus:7440-11-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-11-1 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33396 name: nobelium def: "An actinoid atom that has formula No." [] synonym: "unnilbium" RELATED [IUPAC:] synonym: "nobelio" RELATED [ChEBI:] synonym: "Unb" RELATED [IUPAC:] synonym: "No" RELATED [IUPAC:] synonym: "nobelium" EXACT [ChEBI:] synonym: "Nobelium" EXACT [ChEBI:] synonym: "nobelium" EXACT IUPAC_NAME [IUPAC:] synonym: "102No" RELATED [IUPAC:] synonym: "No" RELATED FORMULA [ChEBI:] synonym: "[No]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/No" RELATED InChI [ChEBI:] synonym: "InChIKey=ORQBXQOJMQIAOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: WebElements:No "WebElements" xref: ChemIDplus:10028-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:10028-14-5 "CAS Registry Number" is_a: CHEBI:33320 is_a: CHEBI:33562 [Term] id: CHEBI:33320 name: actinoid atom synonym: "Actinoide" RELATED [ChEBI:] synonym: "Actinoidenelemente" RELATED [ChEBI:] synonym: "An" RELATED [ChEBI:] synonym: "actinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinoid" RELATED [ChEBI:] synonym: "actinides" RELATED [ChEBI:] synonym: "Aktinoide" RELATED [ChEBI:] synonym: "Actinoidengruppe" RELATED [ChEBI:] synonym: "Aktinoidenelemente" RELATED [ChEBI:] synonym: "actinoid" RELATED [ChEBI:] synonym: "actinide" RELATED [ChEBI:] is_a: CHEBI:33562 [Term] id: CHEBI:25585 name: nonmetal atom synonym: "no metal" RELATED [ChEBI:] synonym: "nonmetals" RELATED [ChEBI:] synonym: "non-metaux" RELATED [ChEBI:] synonym: "Nichtmetall" RELATED [ChEBI:] synonym: "non-metal" RELATED [ChEBI:] synonym: "no metales" RELATED [ChEBI:] synonym: "nonmetal" RELATED [ChEBI:] synonym: "Nichtmetalle" RELATED [ChEBI:] synonym: "non-metal" RELATED [ChEBI:] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33250 [Term] id: CHEBI:59999 name: chemical substance def: "A chemical substance is a portion of matter of constant composition, composed of molecular entities of the same type or of different types." [] synonym: "Chemische Substanz" RELATED [ChEBI:] is_a: CHEBI:24431 [Term] id: CHEBI:60003 name: pure substance def: "A pure substance is a chemical substance composed of multiple molecules, which are all of the same kind." [] synonym: "Reine Substanz" RELATED [ChEBI:] is_a: CHEBI:59999 [Term] id: CHEBI:60004 name: mixture def: "A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind." [] synonym: "Mischung" RELATED [ChEBI:] is_a: CHEBI:59999 [Term] id: CHEBI:46662 name: mineral def: "A mineral is a naturally occurring substance formed through geological processes that has a characteristic chemical composition, a highly ordered atomic structure and specific physical properties." [] synonym: "mineral" EXACT [ChEBI:] synonym: "mineraux" RELATED [ChEBI:] synonym: "minerals" RELATED [ChEBI:] synonym: "minerales" RELATED [ChEBI:] synonym: "Minerale" RELATED [ChEBI:] is_a: CHEBI:60004 [Term] id: CHEBI:46663 name: silicate mineral synonym: "silicate minerals" RELATED [ChEBI:] synonym: "Silikate" RELATED [ChEBI:] synonym: "Silikat" RELATED [ChEBI:] synonym: "silicates" RELATED [ChEBI:] synonym: "silicatos" RELATED [ChEBI:] synonym: "Silikatminerale" RELATED [ChEBI:] synonym: "silicato" RELATED [ChEBI:] is_a: CHEBI:46662 [Term] id: CHEBI:46661 name: asbestos def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." [] synonym: "Asbest" RELATED [ChemIDplus:] synonym: "asbesto" RELATED [ChEBI:] synonym: "asbestos" EXACT [ChemIDplus:] xref: ChemIDplus:1332-21-4 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46677 name: amphibole asbestos def: "A class of asbestos minerals that includes silicates of magnesium, iron, calcium, and sodium." [] synonym: "amphibole" RELATED [ChemIDplus:] synonym: "amphibole-group minerals" RELATED [ChemIDplus:] synonym: "Hornblendeasbest" RELATED [ChemIDplus:] synonym: "amphiboles" RELATED [ChemIDplus:] synonym: "anfiboles" RELATED [ChEBI:] synonym: "anfibol" RELATED [ChEBI:] xref: ChemIDplus:1318-09-8 "CAS Registry Number" is_a: CHEBI:46661 [Term] id: CHEBI:46666 name: crocidolite asbestos synonym: "Crocidolite asbestos" EXACT [ChemIDplus:] synonym: "Krokydolith Asbest" RELATED [ChEBI:] synonym: "Na2Fe3Fe2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Crocidolite" RELATED [ChemIDplus:] synonym: "Na2Fe(2+)3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] synonym: "blue asbestos" RELATED [ChEBI:] synonym: "Blauasbest" RELATED [ChEBI:] synonym: "Fibrous crocidolite asbestos" RELATED [ChemIDplus:] synonym: "Na2Fe5Si8O22(OH)2" RELATED [ChEBI:] synonym: "Krokydolith" RELATED [ChemIDplus:] synonym: "Fe5H2Na2O24Si8" RELATED FORMULA [ChEBI:] xref: Gmelin:1280433 "Gmelin Registry Number" xref: ChemIDplus:12001-28-4 "CAS Registry Number" is_a: CHEBI:46665 is_a: CHEBI:46677 [Term] id: CHEBI:46676 name: tremolite asbestos synonym: "asbestiform tremolite" RELATED [ChEBI:] synonym: "Ca2Mg5Si8O22(OH)2" RELATED [ChEBI:] synonym: "Tremolite asbestos" EXACT [ChemIDplus:] synonym: "Tremolitena" RELATED [ChemIDplus:] synonym: "Tremolite" RELATED [ChemIDplus:] synonym: "Ca2H2Mg5O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14567-73-8 "CAS Registry Number" xref: Gmelin:19375 "Gmelin Registry Number" is_a: CHEBI:46677 [Term] id: CHEBI:46678 name: amosite asbestos synonym: "Amosit" RELATED [ChEBI:] synonym: "Brown asbestos" RELATED [ChemIDplus:] synonym: "asbestiform gruenerite" RELATED [ChEBI:] synonym: "Mysorite" RELATED [ChemIDplus:] synonym: "Amosite" RELATED [ChemIDplus:] synonym: "Grunerite asbestos" RELATED [ChemIDplus:] synonym: "brauner Asbest" RELATED [ChEBI:] synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12172-73-5 "CAS Registry Number" is_a: CHEBI:46677 is_a: CHEBI:46679 [Term] id: CHEBI:46682 name: anthophyllite asbestos synonym: "asbestiform anthophyllite" RELATED [ChEBI:] synonym: "Anthophyllite asbestos" EXACT [ChemIDplus:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:17068-78-9 "CAS Registry Number" is_a: CHEBI:46677 is_a: CHEBI:46681 [Term] id: CHEBI:46684 name: actinolite asbestos synonym: "asbestiform actinolite" RELATED [ChEBI:] is_a: CHEBI:46683 is_a: CHEBI:46677 [Term] id: CHEBI:46680 name: serpentine asbestos synonym: "White asbestos" RELATED [ChemIDplus:] xref: ChemIDplus:132207-32-0 "CAS Registry Number" is_a: CHEBI:46661 is_a: CHEBI:46670 [Term] id: CHEBI:46664 name: chrysotile synonym: "Mg6(Si4O10)(OH)8" RELATED [ChEBI:] synonym: "Chrysotile" EXACT [ChemIDplus:] synonym: "Chrysotile asbestos" RELATED [ChemIDplus:] synonym: "Mg3(Si2O5)(OH)4" RELATED [ChEBI:] synonym: "Serpentine chrysotile" RELATED [ChemIDplus:] synonym: "H8Mg6O18Si4" RELATED FORMULA [ChEBI:] xref: Gmelin:462680 "Gmelin Registry Number" xref: Gmelin:484250 "Gmelin Registry Number" xref: Gmelin:37576 "Gmelin Registry Number" xref: ChemIDplus:12001-29-5 "CAS Registry Number" is_a: CHEBI:46680 [Term] id: CHEBI:46665 name: riebeckite synonym: "Riebeckite asbestos" RELATED [ChemIDplus:] synonym: "Riebeckite" EXACT [ChemIDplus:] xref: Gmelin:821890 "Gmelin Registry Number" xref: ChemIDplus:53799-46-5 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46667 name: magnesioriebeckite synonym: "Na2Mg3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Magnesioriebeckite" EXACT [ChemIDplus:] synonym: "Na2Fe2Mg3Si8O22(OH)2" RELATED [ChEBI:] synonym: "Fe2H2Mg3Na2O24Si8" RELATED FORMULA [ChEBI:] xref: Gmelin:817113 "Gmelin Registry Number" xref: ChemIDplus:61105-31-5 "CAS Registry Number" is_a: CHEBI:46665 [Term] id: CHEBI:46670 name: serpentine mineral synonym: "Serpentine" RELATED [ChemIDplus:] synonym: "serpentine mineral" EXACT [ChEBI:] synonym: "serpentine minerals" RELATED [ChEBI:] xref: ChemIDplus:12168-92-2 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46672 name: antigorite is_a: CHEBI:46670 [Term] id: CHEBI:46674 name: lizardite is_a: CHEBI:46670 [Term] id: CHEBI:46679 name: gruenerite synonym: "Fe7Si8O22(OH)2" RELATED [ChEBI:] synonym: "Gruenerit" RELATED [ChEBI:] synonym: "Grunerite" RELATED [ChemIDplus:] synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14567-61-4 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46681 name: anthophyllite synonym: "Magnesio-anthophyllite" RELATED [ChemIDplus:] synonym: "Anthophyllite" EXACT [ChemIDplus:] synonym: "Mg7Si8O22(OH)2" RELATED [ChEBI:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:16829-43-9 "CAS Registry Number" xref: Gmelin:1280931 "Gmelin Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46683 name: actinolite synonym: "Aktinolith" RELATED [ChEBI:] synonym: "Actinolite" EXACT [ChemIDplus:] synonym: "actinolita" RELATED [ChEBI:] xref: ChemIDplus:12172-67-7 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:48730 name: aluminosilicate mineral is_a: CHEBI:46663 [Term] id: CHEBI:48729 name: zeolite is_a: CHEBI:48730 [Term] id: CHEBI:48733 name: feldspar is_a: CHEBI:48730 [Term] id: CHEBI:46723 name: phosphate mineral synonym: "phosphate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 [Term] id: CHEBI:46724 name: xenotime is_a: CHEBI:46723 [Term] id: CHEBI:52254 name: apatite def: "A phosphate mineral with the general formula Ca5(PO4)3X where X = OH, F or Cl." [] synonym: "hydroxyapatite" RELATED [ChEBI:] is_a: CHEBI:46723 [Term] id: CHEBI:52255 name: hydroxylapatite def: "A phosphate mineral with the formula Ca5(PO4)3(OH)." [] synonym: "Ca5HO13P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:52254 [Term] id: CHEBI:52257 name: fluorapatite def: "A phosphate mineral with the formula Ca5(PO4)3F." [] synonym: "fluoroapatite" RELATED [ChEBI:] synonym: "Ca5FP3O12" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1306-05-4 "CAS Registry Number" is_a: CHEBI:52254 [Term] id: CHEBI:52258 name: chlorapatite def: "A phosphate mineral with the formula Ca5(PO4)3Cl." [] synonym: "chloroapatite" RELATED [ChEBI:] synonym: "Ca5ClP3O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:52254 [Term] id: CHEBI:52735 name: azurite def: "A mineral-based fluorescent blue dye." [] synonym: "Azurite blue" RELATED [ChemIDplus:] xref: ChemIDplus:1319-45-5 "CAS Registry Number" is_a: CHEBI:46662 relationship: has_role CHEBI:51217 [Term] id: CHEBI:64391 name: biogenic mineral def: "Any mineral formed by life processes." [] synonym: "biomineral" RELATED [ChEBI:] synonym: "biogenic minerals" RELATED [ChEBI:] synonym: "biominerals" RELATED [ChEBI:] xref: CiteXplore:3026029 "PubMed citation" xref: CiteXplore:22354632 "PubMed citation" xref: CiteXplore:21626367 "PubMed citation" xref: CiteXplore:7008198 "PubMed citation" xref: CiteXplore:17630300 "PubMed citation" xref: CiteXplore:22407727 "PubMed citation" xref: CiteXplore:22068899 "PubMed citation" xref: CiteXplore:11772059 "PubMed citation" xref: CiteXplore:22298816 "PubMed citation" xref: CiteXplore:22496191 "PubMed citation" xref: CiteXplore:15016984 "PubMed citation" xref: CiteXplore:12805910 "PubMed citation" xref: CiteXplore:22333209 "PubMed citation" xref: CiteXplore:12574993 "PubMed citation" xref: CiteXplore:15877344 "PubMed citation" is_a: CHEBI:64392 is_a: CHEBI:46662 [Term] id: CHEBI:60911 name: racemate def: "A racemate is an equimolar mixture of a pair of enantiomers." [] synonym: "racemic mixture" RELATED [ChEBI:] synonym: "melange racemique" RELATED [ChEBI:] is_a: CHEBI:60004 [Term] id: CHEBI:60915 name: diastereoisomeric mixture def: "A mixture composed of two or more diastereoisomers (stereoisomers not related as mirror images)." [] synonym: "diastereomeric mixture" RELATED [ChEBI:] is_a: CHEBI:60004 [Term] id: CHEBI:61197 name: phlobaphene def: "A mixture of flavonoid derivatives that forms the red pigment of plants." [] is_a: CHEBI:60004 relationship: has_role CHEBI:26130 relationship: has_role CHEBI:26619 [Term] id: CHEBI:64392 name: biogenic substance def: "Any chemical substance produced by life processes." [] synonym: "biogenic substances" RELATED [ChEBI:] xref: Wikipedia:Biogenic_substance "Wikipedia" is_a: CHEBI:59999 [Term] id: CHEBI:50906 name: role def: "A role is particular behaviour which a material entity may exhibit." [] [Term] id: CHEBI:24432 name: biological role def: "A role played by the molecular entity or part thereof within a biological context." [] synonym: "biological function" RELATED [ChEBI:] is_a: CHEBI:50906 [Term] id: CHEBI:25573 name: nodulation factor def: "A role played by signal molecules produced by the symbiotic bacteria that trigger nodule formation (typically on the host plant roots)." [] synonym: "nodulation factors" RELATED [ChEBI:] synonym: "NF" RELATED [ChEBI:] synonym: "nod factor" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:25728 name: osmolyte def: "A solute used by a cell under water stress to maintain cell volume." [] synonym: "osmolytes" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:23366 name: compatible osmolytes is_a: CHEBI:25728 [Term] id: CHEBI:35703 name: xenobiotic alt_id: CHEBI:10074 alt_id: CHEBI:27333 def: "A xenobiotic (Greek, xenos \"foreign\"; bios \"life\") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means." [] synonym: "Xenobiotic" EXACT [KEGG COMPOUND:] synonym: "xenobiotic compounds" RELATED [ChEBI:] synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC:] synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06708 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:26841 name: synthetic auxin def: "A synthetic compound exhibiting auxin activity." [] synonym: "synthetic auxins" RELATED [ChEBI:] is_a: CHEBI:22676 is_a: CHEBI:35703 [Term] id: CHEBI:26842 name: systemic acquired resistance inducing compounds is_a: CHEBI:35703 [Term] id: CHEBI:27334 name: xenobiotic organic ethers is_a: CHEBI:35703 [Term] id: CHEBI:33280 name: molecular messenger synonym: "chemical messenger" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:24621 name: hormone def: "An endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function." [] synonym: "hormones" RELATED [ChEBI:] synonym: "endocrine" RELATED [ChEBI:] is_a: CHEBI:33280 is_a: CHEBI:48705 [Term] id: CHEBI:26158 name: phytohormone is_a: CHEBI:24621 [Term] id: CHEBI:23530 name: cytokinin def: "A phytohormone that promote cell division, or cytokinesis, in plant roots and shoots." [] xref: Wikipedia:Cytokinin "Wikipedia" is_a: CHEBI:26158 [Term] id: CHEBI:24937 name: jasmonates is_a: CHEBI:26158 [Term] id: CHEBI:37848 name: plant growth hormone is_a: CHEBI:37845 is_a: CHEBI:26158 [Term] id: CHEBI:36413 name: anabolic agent def: "A compound which stimulates anabolism and inhibits catabolism. Anabolic agents stimulate the development of muscle mass, strength, and power." [] is_a: CHEBI:24621 [Term] id: CHEBI:37845 name: growth hormone def: "A hormone that specifically regulates growth." [] synonym: "Wachstumshormon" RELATED [ChEBI:] synonym: "growth hormones" RELATED [ChEBI:] is_a: CHEBI:24621 [Term] id: CHEBI:50112 name: sex hormone def: "Any hormone that is responsible for controlling sexual characteristics and reproductive function." [] synonym: "sex hormones" RELATED [ChEBI:] synonym: "Geschlechtshormon" RELATED [ChEBI:] synonym: "hormones sexuelles" RELATED [ChEBI:] synonym: "Sexualhormone" RELATED [ChEBI:] synonym: "hormone sexuelle" RELATED [ChEBI:] synonym: "Sexualhormon" RELATED [ChEBI:] synonym: "Geschlechtshormone" RELATED [ChEBI:] is_a: CHEBI:24621 [Term] id: CHEBI:50745 name: progestogen def: "A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone." [] synonym: "gestagen" RELATED [ChEBI:] synonym: "progestagen" RELATED [ChEBI:] synonym: "progestogens" RELATED [ChEBI:] synonym: "progestagens" RELATED [ChEBI:] synonym: "gestagens" RELATED [ChEBI:] is_a: CHEBI:50112 [Term] id: CHEBI:59826 name: progestin def: "A synthetic progestogen." [] synonym: "progestins" RELATED [ChEBI:] is_a: CHEBI:50745 [Term] id: CHEBI:60311 name: thyroid hormone def: "Any hormone produced by the thyroid gland" [] synonym: "thyroid hormones" RELATED [ChEBI:] is_a: CHEBI:24621 [Term] id: CHEBI:25512 name: neurotransmitter def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] synonym: "neurotransmitters" RELATED [ChEBI:] is_a: CHEBI:33280 [Term] id: CHEBI:26645 name: semiochemical is_a: CHEBI:33280 [Term] id: CHEBI:24850 name: insect attractant is_a: CHEBI:26645 [Term] id: CHEBI:26013 name: pheromone def: "Substance used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." [] synonym: "pheromones" RELATED [ChEBI:] synonym: "ectohormone" RELATED [IUPAC:] synonym: "feromone" RELATED [IUPAC:] synonym: "pheromone" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26645 [Term] id: CHEBI:62488 name: signalling molecule def: "A molecular messenger in which the molecule is specifically involved in transmitting information between cells. Such molecules are released from the cell sending the signal, cross over the gap between cells by diffusion, and interact with specific receptors in another cell, triggering a response in that cell by activating a series of enzyme controlled reactions which lead to changes inside the cell." [] synonym: "signaling molecule" RELATED [ChEBI:] synonym: "signaling molecules" RELATED [ChEBI:] synonym: "signal molecules" RELATED [ChEBI:] synonym: "signal molecule" RELATED [ChEBI:] synonym: "signalling molecules" RELATED [ChEBI:] is_a: CHEBI:33280 [Term] id: CHEBI:33281 name: antimicrobial agent def: "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans." [] synonym: "antimicrobials" RELATED [ChEBI:] synonym: "microbicides" RELATED [ChEBI:] synonym: "antimicrobial" RELATED [ChEBI:] synonym: "microbicide" RELATED [ChEBI:] is_a: CHEBI:25944 is_a: CHEBI:24432 [Term] id: CHEBI:22587 name: antiviral agent def: "A substance that destroys or inhibits replication of viruses." [] synonym: "antiviral agents" RELATED [ChEBI:] synonym: "antivirals" RELATED [ChEBI:] synonym: "antiviral" RELATED [ChEBI:] synonym: "anti-viral agents" RELATED [ChEBI:] synonym: "anti-viral agent" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:36044 name: antiviral drug def: "A substance used in the prophylaxis or therapy of virus diseases." [] synonym: "anti-virus drug" RELATED [ChEBI:] synonym: "antiviral drugs" RELATED [ChEBI:] synonym: "anti-viral drug" RELATED [ChEBI:] is_a: CHEBI:22587 is_a: CHEBI:36043 [Term] id: CHEBI:52425 name: neuraminidase inhibitor def: "An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein, thus preventing the virus from budding from the host cell." [] synonym: "Neuraminidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:52424 is_a: CHEBI:36044 [Term] id: CHEBI:59886 name: HIV fusion inhibitor is_a: CHEBI:36044 is_a: CHEBI:64946 [Term] id: CHEBI:64946 name: anti-HIV agent def: "An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus." [] synonym: "anti-AIDS agents" RELATED [ChEBI:] synonym: "anti-AIDS agent" RELATED [ChEBI:] synonym: "anti-HIV agents" RELATED [ChEBI:] is_a: CHEBI:22587 [Term] id: CHEBI:64947 name: anti-HIV-1 agent def: "An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus." [] synonym: "anti-LAV agents" RELATED [ChEBI:] synonym: "anti-HTLV-III agents" RELATED [ChEBI:] synonym: "anti-HTLV-III agent" RELATED [ChEBI:] synonym: "anti-LAV agent" RELATED [ChEBI:] synonym: "anti-HIV-1 agents" RELATED [ChEBI:] is_a: CHEBI:64946 [Term] id: CHEBI:53756 name: HIV-1 reverse transcriptase inhibitor def: "An entity which inhibits the activity of HIV-1 reverse transcriptase." [] synonym: "reverse transcriptase inhibitor" RELATED [ChEBI:] synonym: "HIV-1 reverse transcriptase inhibitors" RELATED [ChEBI:] synonym: "reverse transcriptase inhibitors" RELATED [ChEBI:] is_a: CHEBI:59897 is_a: CHEBI:64947 [Term] id: CHEBI:52629 name: HIV-1 RNase H inhibitor def: "An inhibitor of ribonuclease H, an enzyme required for specific hydrolysis of the RNA strand of an RNA/DNA hybrid." [] synonym: "HIV-1 ribonuclease H inhibitor" RELATED [ChEBI:] synonym: "HIV-1 RNase H inhibitors" RELATED [ChEBI:] synonym: "HIV-1 ribonuclease H inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 is_a: CHEBI:64947 [Term] id: CHEBI:64949 name: anti-HIV-2 agent def: "An anti-HIV agent that destroys or inhibits the replication of HIV-2, the less infective and less virulent of the two types of HIV virus." [] synonym: "anti-HIV-2 agents" RELATED [ChEBI:] is_a: CHEBI:64946 [Term] id: CHEBI:35660 name: HIV protease inhibitor def: "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly." [] synonym: "HIV protease inhibitors" RELATED [ChEBI:] xref: Wikipedia:Protease_inhibitor_(pharmacology) "Wikipedia" is_a: CHEBI:37670 is_a: CHEBI:64946 [Term] id: CHEBI:64951 name: anti-HBV agent is_a: CHEBI:22587 [Term] id: CHEBI:64952 name: anti-HSV agent def: "An antiviral agent that destroys or inhibits the replication of the herpes simplex virus (also known as the human herpes virus)." [] synonym: "anti-herpes simplex virus agent" RELATED [ChEBI:] synonym: "anti-HHV agents" RELATED [ChEBI:] synonym: "anti-HSV agents" RELATED [ChEBI:] synonym: "anti-HHV agent" RELATED [ChEBI:] synonym: "anti-herpes simplex virus agents" RELATED [ChEBI:] synonym: "anti-human herpes virus agent" RELATED [ChEBI:] synonym: "anti-human herpes virus agents" RELATED [ChEBI:] xref: Wikipedia:Herpes simplex virus "Wikipedia" is_a: CHEBI:22587 [Term] id: CHEBI:64953 name: anti-HSV-1 agent def: "An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-1." [] synonym: "anti-HHV-I agent" RELATED [ChEBI:] synonym: "anti-HHV-1 agent" RELATED [ChEBI:] synonym: "anti-human herpes virus-1 agents" RELATED [ChEBI:] synonym: "anti-HSV-1 agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-I agent" RELATED [ChEBI:] synonym: "anti-HSV-I agent" RELATED [ChEBI:] synonym: "anti-human herpes virus-1 agent" RELATED [ChEBI:] synonym: "anti-HHV-I agents" RELATED [ChEBI:] synonym: "anti-HSV-I agents" RELATED [ChEBI:] synonym: "anti-HHV-1 agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-I agents" RELATED [ChEBI:] is_a: CHEBI:64952 [Term] id: CHEBI:64954 name: anti-HSV-2 agent def: "An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-2." [] synonym: "anti-HSV-II agent" RELATED [ChEBI:] synonym: "anti-HSV-2 agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-2 agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-II agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-2 agent" RELATED [ChEBI:] synonym: "anti-HHV-2 agents" RELATED [ChEBI:] synonym: "anti-HHV-II agents" RELATED [ChEBI:] synonym: "anti-human herpes virus-II agent" RELATED [ChEBI:] synonym: "anti-HHV-2 agent" RELATED [ChEBI:] synonym: "anti-HSV-II agents" RELATED [ChEBI:] synonym: "anti-HHV-II agent" RELATED [ChEBI:] is_a: CHEBI:64952 [Term] id: CHEBI:33282 name: antibacterial agent def: "A substance that kills or slows the growth of bacteria." [] synonym: "antibacterial agents" RELATED [ChEBI:] synonym: "bactericides" RELATED [ChEBI:] synonym: "bactericide" RELATED [ChEBI:] synonym: "antibacterials" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:36047 name: antibacterial drug def: "A drug used to treat or prevent bacterial infections." [] synonym: "antibacterial drugs" RELATED [ChEBI:] xref: Wikipedia:Antibacterial "Wikipedia" is_a: CHEBI:33282 is_a: CHEBI:36043 [Term] id: CHEBI:36050 name: antitreponemal drug def: "A drug used in the treatment of infections with bacteria of the genus Treponema." [] synonym: "antitreponemal drugs" RELATED [ChEBI:] synonym: "antitreponemal agent" RELATED [ChEBI:] is_a: CHEBI:36047 [Term] id: CHEBI:36051 name: antisyphilitic drug def: "A substance that is used in the treatment of syphilis." [] synonym: "antisyphilitic agents" RELATED [ChEBI:] synonym: "antisyphilitic drugs" RELATED [ChEBI:] synonym: "antisyphilitic agent" RELATED [ChEBI:] synonym: "antisyphilitics" RELATED [ChEBI:] is_a: CHEBI:36050 [Term] id: CHEBI:64912 name: antimycobacterial drug def: "A drug used to treat or prevent infections caused by Mycobacteria, a genus of actinobacteria. Aerobic and nonmotile, members of the genus include the pathogens responsible for causing tuberculosis and leprosy." [] synonym: "antimycobacterial drugs" RELATED [ChEBI:] synonym: "antimycobacterium" RELATED [ChEBI:] synonym: "antimycobacterial agent" RELATED [ChEBI:] synonym: "antimycobacterial agents" RELATED [ChEBI:] synonym: "antimycobacterials" RELATED [ChEBI:] is_a: CHEBI:36047 [Term] id: CHEBI:33231 name: antitubercular drug def: "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis." [] synonym: "antitubercular drugs" RELATED [ChEBI:] synonym: "antitubercular agent" RELATED [ChEBI:] synonym: "tuberculostatic agent" RELATED [ChEBI:] synonym: "antitubercular agents" RELATED [ChEBI:] synonym: "antitubercular" RELATED [ChEBI:] is_a: CHEBI:64912 [Term] id: CHEBI:35816 name: leprostatic drug def: "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions." [] synonym: "leprostatic" RELATED [ChEBI:] synonym: "leprostatic agent" RELATED [ChEBI:] synonym: "leprostatic drugs" RELATED [ChEBI:] is_a: CHEBI:64912 [Term] id: CHEBI:24127 name: fungicide def: "A substance used to destroy fungal pests." [] synonym: "fungicides" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:60545 name: spiroketalamine fungicide def: "A class of fungicides whose members contain both a spiroketal moiety and an amino group." [] synonym: "spiroketalamine fungicides" RELATED [ChEBI:] is_a: CHEBI:24127 [Term] id: CHEBI:60593 name: conazole fungicide def: "A member of a class of fungicides that contains an imidazole or triazole moiety." [] synonym: "conazole fungicides" RELATED [ChEBI:] is_a: CHEBI:24127 [Term] id: CHEBI:60600 name: amide fungicide def: "Any member of the class of fungicides which contain an amide group." [] synonym: "amide fungicides" RELATED [ChEBI:] is_a: CHEBI:24127 [Term] id: CHEBI:60644 name: bridged diphenyl fungicide def: "Any member of the class of fungicides whose members contain two phenyl (or substituted phenyl) groups attached to a single carbon or heteratom." [] synonym: "bridged diphenyl fungicides" RELATED [ChEBI:] is_a: CHEBI:24127 [Term] id: CHEBI:22582 name: antibiotic def: "Substance produced by, and obtained from, certain living cells (especially bacteria, yeasts and moulds), or an equivalent synthetic substance, which is biostatic or biocidal at low concentrations to some other form of life, especially pathogenic or noxious organisms." [] synonym: "antibiotique" RELATED [IUPAC:] synonym: "antibiotic" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotikum" RELATED [ChEBI:] synonym: "Antibiotika" RELATED [ChEBI:] synonym: "antibiotics" RELATED [ChEBI:] is_a: CHEBI:33281 is_a: CHEBI:27026 [Term] id: CHEBI:25605 name: nucleoside antibiotic is_a: CHEBI:22582 [Term] id: CHEBI:22309 name: alicyclic antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:22311 name: aliphatic antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:26083 name: phosphorus containing antibiotics is_a: CHEBI:22311 [Term] id: CHEBI:22476 name: amino acid derivative antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:39215 name: antibiotic pesticide is_a: CHEBI:22582 is_a: CHEBI:25944 [Term] id: CHEBI:39208 name: antibiotic insecticide is_a: CHEBI:24852 is_a: CHEBI:39215 [Term] id: CHEBI:39216 name: antibiotic acaricide is_a: CHEBI:39215 is_a: CHEBI:22153 [Term] id: CHEBI:39217 name: antibiotic nematicide is_a: CHEBI:39215 is_a: CHEBI:25491 [Term] id: CHEBI:36043 name: antimicrobial drug def: "A drug used to treat or prevent microbial infections." [] synonym: "antimicrobial drugs" RELATED [ChEBI:] is_a: CHEBI:33281 is_a: CHEBI:35441 [Term] id: CHEBI:35718 name: antifungal drug def: "A substance that destroys fungi by suppressing their ability to grow or reproduce. Antifungal drugs differ from industrial fungicides in that they defend against fungi present in human or animal tissues." [] synonym: "antifungal drugs" RELATED [ChEBI:] synonym: "antifungal agent" RELATED [ChEBI:] is_a: CHEBI:36043 [Term] id: CHEBI:48219 name: disinfectant def: "A substance applied to non-living objects to destroy harmful microorganisms or to inhibit their activity." [] synonym: "Desinfektionsmittel" RELATED [ChEBI:] synonym: "disinfectants" RELATED [ChEBI:] synonym: "desinfectant" RELATED [ChEBI:] synonym: "disinfecting agent" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:39317 name: growth regulator is_a: CHEBI:24432 [Term] id: CHEBI:26155 name: plant growth regulator def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] synonym: "plant growth regulators" RELATED [ChEBI:] is_a: CHEBI:39317 [Term] id: CHEBI:22581 name: antiauxins is_a: CHEBI:26155 [Term] id: CHEBI:24002 name: ethylene releasers is_a: CHEBI:26155 [Term] id: CHEBI:35219 name: plant growth retardant alt_id: CHEBI:26156 alt_id: CHEBI:26154 synonym: "plant growth retardants" RELATED [ChEBI:] synonym: "plant growth inhibitors" RELATED [ChEBI:] synonym: "plant growth inhibitor" RELATED [ChEBI:] is_a: CHEBI:26155 [Term] id: CHEBI:26157 name: plant growth stimulator synonym: "plant growth stimulators" RELATED [ChEBI:] is_a: CHEBI:26155 [Term] id: CHEBI:22676 name: auxin def: "Any of a group of compounds, both naturally occurring and synthetic, that regulate aspects of plant growth (from Greek alphaupsilonxialphanuomega, \"to grow\")." [] synonym: "auxins" RELATED [ChEBI:] xref: Wikipedia:Auxin "Wikipedia" is_a: CHEBI:26155 [Term] id: CHEBI:24851 name: insect growth regulator is_a: CHEBI:24852 is_a: CHEBI:39317 [Term] id: CHEBI:23100 name: chitin synthesis inhibitor is_a: CHEBI:24851 [Term] id: CHEBI:39378 name: homopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 [Term] id: CHEBI:39379 name: lepidopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 [Term] id: CHEBI:23891 name: ecdysone antagonists is_a: CHEBI:24851 [Term] id: CHEBI:24941 name: juvenile hormone antagonists is_a: CHEBI:24851 [Term] id: CHEBI:26220 name: precocenes is_a: CHEBI:24941 [Term] id: CHEBI:24942 name: juvenile hormone mimic is_a: CHEBI:24851 [Term] id: CHEBI:38456 name: ecdysone agonist synonym: "ecdysone agonists" RELATED [ChEBI:] synonym: "ecdysone mimetic" RELATED [ChEBI:] is_a: CHEBI:24851 [Term] id: CHEBI:39316 name: mite growth regulator is_a: CHEBI:22153 is_a: CHEBI:39317 [Term] id: CHEBI:63054 name: osteogenesis regulator is_a: CHEBI:39317 [Term] id: CHEBI:50188 name: provitamin is_a: CHEBI:24432 [Term] id: CHEBI:50913 name: fixative def: "A role played by a chemical compound or a mixture of chemical exhibiting itselef through the ability to cause tissue or entities derived from organism to become fixated to a surface or substratum." [] synonym: "fixating agent" RELATED [ChEBI:] synonym: "fixation agent" RELATED [ChEBI:] synonym: "fixating agents" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:50846 name: immunomodulator is_a: CHEBI:23888 is_a: CHEBI:24432 [Term] id: CHEBI:35705 name: immunosuppressive agent def: "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response." [] synonym: "immunosuppressant" RELATED [ChEBI:] synonym: "inmunosupresor" RELATED [ChEBI:] synonym: "immunosuppressive agents" RELATED [ChEBI:] is_a: CHEBI:50846 [Term] id: CHEBI:50847 name: immunological adjuvant def: "A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). It's mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity." [] synonym: "Immunostimulant" RELATED [ChEBI:] synonym: "Immunoactivator" RELATED [ChEBI:] synonym: "Immunoadjuvant" RELATED [ChEBI:] synonym: "Immunopotentiator" RELATED [ChEBI:] synonym: "Immunologic adjuvant" RELATED [ChEBI:] is_a: CHEBI:50846 is_a: CHEBI:60809 [Term] id: CHEBI:52206 name: biochemical role is_a: CHEBI:24432 [Term] id: CHEBI:50242 name: enzyme reactivator def: "Compound which restore enzymatic activity by removing an inhibitory group bound to the reactive site of the enzyme." [] synonym: "enzyme reactivators" RELATED [ChEBI:] xref: CiteXplore:15551381 "PubMed citation" xref: CiteXplore:8415873 "PubMed citation" xref: CiteXplore:16763789 "PubMed citation" is_a: CHEBI:52206 [Term] id: CHEBI:50241 name: cholinesterase reactivator def: "A drug used to reverse the inactivation of cholinesterase caused by organophosphates or sulfonates." [] synonym: "cholinesterase reactivators" RELATED [ChEBI:] is_a: CHEBI:50242 [Term] id: CHEBI:35224 name: effector def: "A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site)." [] synonym: "enzyme modulator" RELATED [ChEBI:] synonym: "effector" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Effector_(biology) "Wikipedia" is_a: CHEBI:52206 [Term] id: CHEBI:48668 name: gamma secretase modulator def: "A modulator of gamma secretase, one of the three endopeptidases that are specific for amyloid protein precursor and which have been identified based upon the region of the amyloid protein precursor which they cleave." [] synonym: "Gamma-secretase modulator" RELATED [ChEBI:] is_a: CHEBI:35224 [Term] id: CHEBI:23924 name: enzyme inhibitor def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] synonym: "inhibidor enzimatico" RELATED [ChEBI:] synonym: "inhibidores enzimaticos" RELATED [ChEBI:] synonym: "inhibiteur enzymatique" RELATED [ChEBI:] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI:] synonym: "enzyme inhibitors" RELATED [ChEBI:] synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35222 is_a: CHEBI:52206 [Term] id: CHEBI:20569 name: 5-enolpyruvylshikimate-3-phosphate synthase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:22180 name: acetohydroxyacid synthase inhibitor is_a: CHEBI:23924 is_a: CHEBI:24527 [Term] id: CHEBI:23018 name: carbonic anhydrase inhibitor def: "A compound that reduces the secretion of H(+) ions by the proximal kidney tubule through inhibition of carbonic anhydrase." [] is_a: CHEBI:23924 [Term] id: CHEBI:24319 name: glutamine synthetase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:35457 name: angiotensin-converting enzyme inhibitor synonym: "ACE inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 is_a: CHEBI:35674 [Term] id: CHEBI:35487 name: aldehyde dehydrogenase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:35544 name: cyclooxygenase inhibitor def: "A compound or agent that combines with cyclooxygenases and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes." [] synonym: "COX inhibitor" RELATED [ChEBI:] synonym: "cyclooxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50629 name: cyclooxygenase 2 inhibitor def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 2." [] synonym: "cyclooxygenase-2 inhibitor" RELATED [ChEBI:] synonym: "COX-2 inhibitor" RELATED [ChEBI:] is_a: CHEBI:35544 [Term] id: CHEBI:50630 name: cyclooxygenase 1 inhibitor def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 1." [] synonym: "COX-1 inhibitor" RELATED [ChEBI:] synonym: "cyclooxygenase-1 inhibitor" RELATED [ChEBI:] is_a: CHEBI:35544 [Term] id: CHEBI:35608 name: protein tyrosine phosphatase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:35625 name: beta-lactamase inhibitor synonym: "beta-lactamase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35634 name: xanthine oxidase inhibitor synonym: "xanthine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35664 name: hydroxymethylglutaryl-CoA reductase inhibitor def: "A compound that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis." [] synonym: "HMG-CoA reductase inhibitor" RELATED [ChEBI:] synonym: "statin" RELATED [ChEBI:] synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 is_a: CHEBI:35821 [Term] id: CHEBI:35856 name: lipoxygenase inhibitor def: "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes." [] synonym: "lipooxygenase inhibitor" RELATED [ChEBI:] synonym: "lipoxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64964 name: arachidonate 5-lipoxygenase inhibitor def: "A lipoxygenase inhibitor that interferes with the action of arachidonate 5-lipoxygenase (EC 1.13.11.34)." [] synonym: "arachidonic 5-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "arachidonate 5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "arachidonic acid 5-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "arachidonic 5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "EC 1.13.11.34 inhibitor" RELATED [ChEBI:] synonym: "5delta-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "leukotriene A4 synthase inhibitors" RELATED [ChEBI:] synonym: "C-5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "5-LOX inhibitors" RELATED [ChEBI:] synonym: "C-5-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "LTA synthase inhibitor" RELATED [ChEBI:] synonym: "leukotriene-A4 synthase inhibitor" RELATED [ChEBI:] synonym: "delta(5)-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "leukotriene A4 synthase inhibitor" RELATED [ChEBI:] synonym: "leukotriene-A4 synthase inhibitors" RELATED [ChEBI:] synonym: "delta(5)-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "LTA synthase inhibitors" RELATED [ChEBI:] synonym: "5-LOX inhibitor" RELATED [ChEBI:] synonym: "arachidonic acid 5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "5-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "5delta-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "EC 1.13.11.34 inhibitors" RELATED [ChEBI:] is_a: CHEBI:35856 [Term] id: CHEBI:64995 name: arachidonate 12-lipoxygenase inhibitor def: "A lipoxygenase inhibitor that interferes with the action of arachidonate 12-lipoxygenase (EC 1.13.11.31)." [] synonym: "arachidonate 12-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "12-LOX inhibitor" RELATED [ChEBI:] synonym: "leukotriene A4 synthase inhibitors" RELATED [ChEBI:] synonym: "LTA4 synthase inhibitor" RELATED [ChEBI:] synonym: "C-5-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "delta(12)-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "5delta-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "EC 1.13.11.31 inhibitor" RELATED [ChEBI:] synonym: "EC 1.13.11.31 inhibitors" RELATED [ChEBI:] synonym: "12S-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "C-5-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "delta(12)-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "leukotriene A4 synthase inhibitor" RELATED [ChEBI:] synonym: "LTA4 synthase inhibitors" RELATED [ChEBI:] synonym: "12-LOX inhibitors" RELATED [ChEBI:] synonym: "12-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "5delta-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "12S-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "12-lipoxygenase inhibitor" RELATED [ChEBI:] is_a: CHEBI:35856 [Term] id: CHEBI:64996 name: arachidonate 15-lipoxygenase inhibitor def: "A lipoxygenase inhibitor that interferes with the action of arachidonate 15-lipoxygenase (EC 1.13.11.33)." [] synonym: "arachidonate:oxygen 15-oxidoreductase inhibitor" RELATED [ChEBI:] synonym: "arachidonate 15-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "15-LOX inhibitor" RELATED [ChEBI:] synonym: "linoleic acid omega(6)-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "linoleic acid omega(6)-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "arachidonate:oxygen 15-oxidoreductase inhibitors" RELATED [ChEBI:] synonym: "15-lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "15-lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "omega(6) lipoxygenase inhibitor" RELATED [ChEBI:] synonym: "omega(6) lipoxygenase inhibitors" RELATED [ChEBI:] synonym: "EC 1.13.11.33 inhibitor" RELATED [ChEBI:] synonym: "EC 1.13.11.33 inhibitors" RELATED [ChEBI:] synonym: "15-LOX inhibitors" RELATED [ChEBI:] is_a: CHEBI:35856 [Term] id: CHEBI:37153 name: protein serine/threonine phosphatase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:37416 name: RNA polymerase inhibitor synonym: "RNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:37670 name: protease inhibitor def: "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases)." [] synonym: "protease inhibitors" RELATED [ChEBI:] xref: Wikipedia:Protease_inhibitor_(biology) "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:48353 name: serine proteinase inhibitor def: "An exogenous or endogenous compound which inhibits serine endopeptidases." [] synonym: "serine proteinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:59107 name: metalloendopeptidase inhibitor def: "An inhibitor of any metalloendopeptidase (EC 3.4.24.*)." [] synonym: "metalloendopeptidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:64152 name: cysteine protease inhibitor def: "Any protease inhibitor that restricts the action of a cysteine protease." [] synonym: "cysteine proteinase inhibitor" RELATED [ChEBI:] synonym: "cysteine proteinase inhibitors" RELATED [ChEBI:] synonym: "cysteine protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:64406 name: cathepsin K inhibitor def: "A cysteine protease inhibitor which inhibits cathepsin K (EC 3.4.22.38)." [] synonym: "EC 3.4.22.38 inhibitor" RELATED [ChEBI:] synonym: "cathepsin O2 inhibitors" RELATED [ChEBI:] synonym: "EC 3.4.22.38 inhibitors" RELATED [ChEBI:] synonym: "cathepsin O2 inhibitor" RELATED [ChEBI:] synonym: "cathepsin K inhibitors" RELATED [ChEBI:] xref: Wikipedia:Cathepsin_K "Wikipedia" is_a: CHEBI:64152 [Term] id: CHEBI:64932 name: cathepsin B inhibitor is_a: CHEBI:64152 [Term] id: CHEBI:64924 name: hepatitis C protease inhibitor def: "An inhibitor of hepatitis C protease, an enzyme required for production of proteins needed for viral assembly." [] synonym: "hepatitis C protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:64926 name: serine protease inhibitor def: "Any protease inhibitor that restricts the action of a serine protease." [] synonym: "serine protease inhibitors" RELATED [ChEBI:] synonym: "serine proteinase inhibitor" RELATED [ChEBI:] synonym: "serine proteinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:64957 name: chymase inhibitor is_a: CHEBI:37670 [Term] id: CHEBI:37699 name: protein kinase inhibitor def: "An agent that inhibits protein kinases." [] synonym: "protein kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:37700 name: protein kinase C inhibitor synonym: "protein kinase C inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 [Term] id: CHEBI:38637 name: tyrosine kinase inhibitor synonym: "protein tyrosine kinase inhibitor" RELATED [ChEBI:] synonym: "TKI" RELATED [ChEBI:] synonym: "tyrosine kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 [Term] id: CHEBI:50925 name: serine/threonine kinase inhibitor is_a: CHEBI:37699 [Term] id: CHEBI:37733 name: cholinesterase inhibitor def: "An enzyme inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8)." [] synonym: "anticholineesterase inhibitors" RELATED [ChEBI:] synonym: "EC 3.1.1.8 inhibitor" RELATED [ChEBI:] synonym: "EC 3.1.1.8 inhibitors" RELATED [ChEBI:] synonym: "pseudocholinesterase inhibitors" RELATED [ChEBI:] synonym: "choline esterase inhibitor" RELATED [ChEBI:] synonym: "non-specific cholinesterase inhibitor" RELATED [ChEBI:] synonym: "BtChoEase inhibitor" RELATED [ChEBI:] synonym: "butyrylcholinesterase inhibitor" RELATED [ChEBI:] synonym: "benzoylcholinesterase inhibitor" RELATED [ChEBI:] synonym: "non-specific cholinesterase inhibitors" RELATED [ChEBI:] synonym: "butyrylcholine esterase inhibitors" RELATED [ChEBI:] synonym: "choline esterase inhibitors" RELATED [ChEBI:] synonym: "propionylcholinesterase inhibitors" RELATED [ChEBI:] synonym: "BtChoEase inhibitors" RELATED [ChEBI:] synonym: "pseudocholinesterase inhibitor" RELATED [ChEBI:] synonym: "propionylcholinesterase inhibitor" RELATED [ChEBI:] synonym: "BChE inhibitors" RELATED [ChEBI:] synonym: "BChE inhibitor" RELATED [ChEBI:] synonym: "choline esterase II (unspecific) inhibitor" RELATED [ChEBI:] synonym: "anticholineesterase inhibitor" RELATED [ChEBI:] synonym: "benzoylcholinesterase inhibitors" RELATED [ChEBI:] synonym: "choline esterase II (unspecific) inhibitors" RELATED [ChEBI:] synonym: "butyrylcholine esterase inhibitor" RELATED [ChEBI:] synonym: "butyrylcholinesterase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38234 name: DNA polymerase inhibitor synonym: "DNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38317 name: HPPD inhibitor def: "Inhibitor of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27)." [] synonym: "HPPD inhibitors" RELATED [ChEBI:] synonym: "EC 1.13.11.27 inhibitors" RELATED [ChEBI:] synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitors" RELATED [ChEBI:] synonym: "EC 1.13.11.27 inhibitor" RELATED [ChEBI:] synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38462 name: acetylcholinesterase inhibitor def: "Any substance that inhibits the enzyme acetylcholinesterase from breaking down acetylcholine into choline and acetic acid." [] synonym: "acetylcholinesterase inhibitors" RELATED [ChEBI:] synonym: "acetylcholine esterase inhibitor" RELATED [ChEBI:] synonym: "AChEI" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38461 name: carbamate insecticide def: "Derivatives of carbamic acid with insecticidal properties of general formula ROC(=O)NR(1)R(2), where ROH is an alcohol, oxime, or phenol and R(1) is hydrogen or methyl. Like organophosphate insecticides, they are cholinesterase inhibitors, but carbamate insecticides differ in action from the organophosphates in that the inhibitory effect on cholinesterase is generally brief." [] synonym: "carbamate insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:38462 [Term] id: CHEBI:38496 name: electron-transport chain inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:26087 name: photosynthetic electron-transport chain inhibitor is_a: CHEBI:24527 is_a: CHEBI:38496 [Term] id: CHEBI:23529 name: cytochrome-b6f complex inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:26088 name: photosystem-I inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:26089 name: photosystem-II inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:38497 name: respiratory-chain inhibitor is_a: CHEBI:38496 [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI:] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI:] synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI:] is_a: CHEBI:38497 [Term] id: CHEBI:20854 name: ATP synthase inhibitors is_a: CHEBI:25355 [Term] id: CHEBI:38498 name: mitochondrial NADH:ubiquinone reductase inhibitor synonym: "mitochondrial NADH dehydrogenase inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex I inhibitors" RELATED [ChEBI:] synonym: "mitochondrial complex I inhibitor" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38503 [Term] id: CHEBI:38499 name: mitochondrial cytochrome-bc1 complex inhibitor synonym: "mitochondrial complex III inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex III inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38502 [Term] id: CHEBI:38500 name: mitochondrial cytochrome-c oxidase inhibitor synonym: "mitochondrial complex IV inhibitors" RELATED [ChEBI:] synonym: "mitochondrial complex IV inhibitor" RELATED [ChEBI:] synonym: "mitochondrial cytochrome-c oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38501 [Term] id: CHEBI:38501 name: cytochrome-c oxidase inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38502 name: cytochrome-bc1 complex inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38503 name: NADH:ubiquinone reductase inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38623 name: monoamine oxidase inhibitor def: "One of a chemically heterogeneous group of drugs that have in common the ability to block oxidative deamination of naturally occurring monoamines." [] synonym: "monoamine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48001 name: protein synthesis inhibitor def: "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein." [] synonym: "protein synthesis antagonist" RELATED [ChEBI:] synonym: "protein synthesis antagonists" RELATED [ChEBI:] synonym: "protein synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48406 name: catechol O-methyltransferase inhibitor def: "Any inhibitor of catechol O-methyltransferase, EC 2.1.1.6." [] synonym: "catechol O-methyltransferase inhibitors" RELATED [ChEBI:] synonym: "EC 2.1.1.6 inhibitor" RELATED [ChEBI:] synonym: "EC 2.1.1.6 inhibitors" RELATED [ChEBI:] synonym: "COMT inhibitors" RELATED [ChEBI:] synonym: "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitors" RELATED [ChEBI:] synonym: "COMT inhibitor" RELATED [ChEBI:] synonym: "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48550 name: aldose reductase ihibitor is_a: CHEBI:23924 [Term] id: CHEBI:49200 name: proton pump inhibitor def: "A compound that inhibits H(+)--K(+)-exchanging ATPase." [] synonym: "proton pump inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50183 name: P450 inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50185 name: fatty acid synthesis inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50218 name: phosphodiesterase inhibitor def: "Compound which inhibits or antagonizes the biosynthesis or actions of phosphodiesterases." [] synonym: "phosphodiesterase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50444 name: adenosine phosphodiesterase inhibitor is_a: CHEBI:50218 [Term] id: CHEBI:50568 name: phosphodiesterase III inhibitor def: "Compound which selectively inhibits or antagonizes the biosynthesis or actions of phosphodiesterase III (PDE3)." [] is_a: CHEBI:50218 [Term] id: CHEBI:50269 name: alcohol dehydrogenase inhibitor synonym: "alcohol dehydrogenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50276 name: topoisomerase I inhibitor def: "An inhibitor of bacterial enzymes of the DNA topoisomerases, Type I class that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA." [] synonym: "topoisomerase I inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50380 name: 4-hydroxyphenyl-pyruvate dioxygenase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50382 name: glucosylceramide synthase inhibitor synonym: "glucosylceramide synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50390 name: NAD(P)H:quinone oxidoreductase inhibitor def: "Compound that inhibits the flavoprotein that reversibly catalyzes the oxidation of NADH or NADPH." [] synonym: "Phylloquinone reductase inhibitor" RELATED [ChEBI:] synonym: "NAD(P)H Dehydrogenase (Quinone) inhibitor" RELATED [ChEBI:] synonym: "Vitamin K reductase inhibitor" RELATED [ChEBI:] synonym: "Menadione reductase inhibitor" RELATED [ChEBI:] synonym: "Quinone reductase inhibitor" RELATED [ChEBI:] synonym: "DT Diaphorase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50423 name: NADPH oxidase inhibitor synonym: "NADPH oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50445 name: adenosine deaminase inhibitor synonym: "ADA inhibitor" RELATED [ChEBI:] synonym: "adenosine deaminase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50469 name: phospholipase A2 inhibitor synonym: "phospholipase A2 inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50502 name: dihydropteroate synthetase inhibitor def: "A compound or agent that combines with dihydropteroate synthetase, an enzyme that catalyzes the formation of dihydropteroate from p-aminobenzoic acid and dihydropteridine-hydroxymethyl-pyrophosphate." [] is_a: CHEBI:23924 [Term] id: CHEBI:50627 name: alpha-amylase inhibitor def: "compound that inhibits alpha-amylases." [] is_a: CHEBI:23924 [Term] id: CHEBI:50628 name: alpha-glucoside hydrolase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50635 name: urease inhibitor def: "Compound that, by one mechanism or another, interferes with urease activity and reduces urea hydrolysis." [] is_a: CHEBI:23924 [Term] id: CHEBI:50643 name: farnesyl pyrophosphate synthetase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50664 name: matrix metalloproteinase inhibitor synonym: "MMPI" RELATED [ChEBI:] synonym: "matrix metalloproteinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50683 name: folic acid reductase inhibitor def: "Any compound that inhibits the action of folic acid reductase." [] is_a: CHEBI:23924 [Term] id: CHEBI:50696 name: penicillin binding protein 3 inhibitor def: "An agent that inhibits penicillin binding protein 3 (PBP3), a bacterial protein that binds irreversibly to penicillins and other antibacterial agents derived from lactams. The penicillin-binding proteins are primarily enzymes involved in cell wall biosynthesis." [] synonym: "PBP3 inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50750 name: topoisomerase II inhibitor alt_id: CHEBI:50234 def: "An inhibitor of DNA topoisomerase II, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] synonym: "inhibitor of type II topoisomerase" RELATED [ChEBI:] synonym: "topoisomerase-II inhibitor" RELATED [ChEBI:] synonym: "topoisomerase II inhibitors" RELATED [ChEBI:] synonym: "topoisomerase-II inhibitors" RELATED [ChEBI:] synonym: "inhibitors of type II topoisomerase" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50781 name: 5alpha-reductase inhibitor def: "Inhibitor of 5alpha-reductase, the enzyme which converts testosterone (CHEBI:17347) into the more potent androgen 5alpha-dihydrotestosterone." [] synonym: "5alpha-reductase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50788 name: 3beta-hydroxysteroid dehydrogenase inhibitor def: "Inhibitor of 3beta-hydroxysteroid dehydrogenase (EC 1.1.1.210), a group of steroidogenic enzymes." [] synonym: "3beta-hydroxysteroid dehydrogenase" RELATED [ChEBI:] synonym: "3beta-HSD" RELATED [ChEBI:] synonym: "3beta-HSD" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50790 name: aromatase inhibitor def: "A compound that inhibits aromatase in order to reduce production of estrogenic steroid hormones." [] synonym: "aromatase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50916 name: lipid kinase inhibitor def: "An agent that inhibits lipid kinases." [] synonym: "lipid kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50914 name: phosphatidylinositol-3-OH kinase inhibitor def: "An inhibitor of phosphatidylinositol-3-OH kinases, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol." [] synonym: "PI(3)K inhibitor" RELATED [ChEBI:] synonym: "PI-3 kinase inhibitor" RELATED [ChEBI:] synonym: "phosphoinositide 3-kinase inhibitor" RELATED [ChEBI:] synonym: "1-phosphatidylinositol 3-kinase inhibitor" RELATED [ChEBI:] is_a: CHEBI:50916 [Term] id: CHEBI:52303 name: sterol methyltransferase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:52424 name: glycoside hydrolase inhibitor def: "A compound that inhibits glycosidases, enzymes which catalyze the hydrolysis of the glycosidic linkage to generate two smaller sugars." [] synonym: "glycosidase inhibitor" RELATED [ChEBI:] synonym: "glycosidase inhibitors" RELATED [ChEBI:] synonym: "glycoside hydrolase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:53659 name: diamine oxidase inhibitor def: "A drug that has the ability to block oxidative deamination of naturally occurring diamines." [] synonym: "diamine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:53746 name: inosine monophosphate dehydrogenase inhibitor def: "An entity that blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase." [] synonym: "inosine monophosphate dehydrogenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:53559 name: topoisomerase IV inhibitor def: "An inhibitor of DNA topoisomerase IV, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] synonym: "topoisomerase IV inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59105 name: acid--amino-acid ligase inhibitor def: "Any inhibitor of an acid--amino-acid ligase (EC 6.3.2.*)." [] synonym: "acid--amino-acid ligase inhibitors" RELATED [ChEBI:] synonym: "peptide synthase inhibitor" RELATED [ChEBI:] synonym: "peptide synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:5924 name: serine endopeptidase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:59285 name: squalene monooxygenase inhibitor def: "Any inhibitor of squalene monooxygenase (EC 1.14.99.7)." [] synonym: "squalene-2,3-epoxide cyclase inhibitor" RELATED [ChEBI:] synonym: "squalene oxydocyclase inhibitors" RELATED [ChEBI:] synonym: "squalene-2,3-epoxidase inhibitors" RELATED [ChEBI:] synonym: "squalene epoxidase inhibitor" RELATED [ChEBI:] synonym: "squalene hydroxylase inhibitors" RELATED [ChEBI:] synonym: "squalene oxydocyclase inhibitor" RELATED [ChEBI:] synonym: "squalene hydroxylase inhibitor" RELATED [ChEBI:] synonym: "squalene epoxidase inhibitors" RELATED [ChEBI:] synonym: "squalene 2,3-oxidocyclase inhibitors" RELATED [ChEBI:] synonym: "squalene-2,3-epoxidase inhibitor" RELATED [ChEBI:] synonym: "squalene monooxygenase inhibitors" RELATED [ChEBI:] synonym: "squalene-2,3-epoxide cyclase inhibitors" RELATED [ChEBI:] synonym: "squalene 2,3-oxidocyclase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59321 name: aromatic-L-amino-acid decarboxylase inhibitor def: "Any inhibitor of an aromatic-L-amino-acid decarboxylase (EC 4.1.1.28)." [] synonym: "DOPA decarboxylase inhibitor" RELATED [ChEBI:] synonym: "DOPA decarboxylase inhibitors" RELATED [ChEBI:] synonym: "hydroxytryptophan decarboxylase inhibitors" RELATED [ChEBI:] synonym: "L-DOPA decarboxylase inhibitors" RELATED [ChEBI:] synonym: "tryptophan decarboxylase inhibitor" RELATED [ChEBI:] synonym: "aromatic amino acid decarboxylase inhibitors" RELATED [ChEBI:] synonym: "5-hydroxytryptophan decarboxylase inhibitors" RELATED [ChEBI:] synonym: "5-hydroxytryptophan decarboxylase inhibitor" RELATED [ChEBI:] synonym: "aromatic-L-amino-acid decarboxylase inhibitors" RELATED [ChEBI:] synonym: "aromatic amino acid decarboxylase inhibitor" RELATED [ChEBI:] synonym: "tryptophan decarboxylase inhibitors" RELATED [ChEBI:] synonym: "hydroxytryptophan decarboxylase inhibitor" RELATED [ChEBI:] synonym: "L-DOPA decarboxylase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59499 name: dipeptidase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:59517 name: DNA synthesis inhibitor def: "Any substance that inhibits the synthesis of DNA." [] synonym: "DNA synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59647 name: serine palmitoyltransferase inhibitor def: "Any compound that inhibits the action of serine palmitoyltransferase (EC 2.3.1.50)." [] synonym: "serine palmitoyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59672 name: chitin synthase inhibitor def: "Any compound that inhibits the action of chitin synthase (EC 2.4.1.16)." [] synonym: "chitin synthesis inhibitors" RELATED [ChEBI:] synonym: "chitin synthesis inhibitor" RELATED [ChEBI:] synonym: "chitin synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:59897 name: reverse transcriptase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:59997 name: tyrosinase inhibitor def: "Any inhibitor of tyrosinase (monophenol monooxygenase) (EC 1.14.18.1), an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals." [] synonym: "tyrosinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60186 name: Ca(2+)-transporting ATPase inhibitor def: "Any inhibitor of Ca(2+)-transporting ATPase (EC 3.6.3.8)." [] synonym: "sarcoplasmic reticulum ATPase inhibitors" RELATED [ChEBI:] synonym: "calcium pump inhibitors" RELATED [ChEBI:] synonym: "Ca(2+)-pumping ATPase inhibitor" RELATED [ChEBI:] synonym: "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitor" RELATED [ChEBI:] synonym: "SERCA inhibitors" RELATED [ChEBI:] synonym: "sarcoplasmic reticulum ATPase inhibitor" RELATED [ChEBI:] synonym: "SERCA inhibitor" RELATED [ChEBI:] synonym: "plasma membrane Ca-ATPase inhibitors" RELATED [ChEBI:] synonym: "Ca(2+)-transporting ATPase inhibitors" RELATED [ChEBI:] synonym: "ATP phosphohydrolase (Ca(2+)-transporting) inhibitor" RELATED [ChEBI:] synonym: "plasma membrane Ca-ATPase inhibitor" RELATED [ChEBI:] synonym: "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitors" RELATED [ChEBI:] synonym: "ATP phosphohydrolase (Ca(2+)-transporting) inhibitors" RELATED [ChEBI:] synonym: "calcium pump inhibitor" RELATED [ChEBI:] synonym: "Ca(2+)-pumping ATPase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60258 name: peptidase inhibitor def: "Any inhibitor of a peptidase." [] synonym: "peptidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60280 name: glutaminase inhibitor def: "Any compound that inhibits the activity of a glutaminase and thus the generation of glutamate from glutamine" [] synonym: "glutaminase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60688 name: tryptophan synthase inhibitor def: "Any compound that inhibits the action of tryptophan synthase." [] synonym: "tryptophan synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60788 name: affinity label def: "An enzyme inhibitor, generally irreversible, that is similar in structure to a particular substrate for a specific enzyme." [] synonym: "affinity labels" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:60901 name: riboflavin synthetase inhibitor def: "Any compound that inhibits the action of riboflavin synthetase." [] synonym: "riboflavin synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:61115 name: histone deacetylase inhibitor def: "An enzyme inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98)." [] synonym: "HDACis" RELATED [ChEBI:] synonym: "HDIs" RELATED [ChEBI:] synonym: "HDAC inhibitors" RELATED [ChEBI:] synonym: "EC 3.5.1.98 inhibitor" RELATED [ChEBI:] synonym: "histone amidohydrolase inhibitor" RELATED [ChEBI:] synonym: "HDACi" RELATED [ChEBI:] synonym: "HDAC inhibitor" RELATED [ChEBI:] synonym: "histone amidohydrolase inhibitors" RELATED [ChEBI:] synonym: "HDI" RELATED [ChEBI:] synonym: "histone deacetylase inhibitors" RELATED [ChEBI:] synonym: "EC 3.5.1.98 inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:61774 name: inositol phosphorylceramide synthase inhibitor def: "An enzyme inhibitor that inhibits the action of inositol phosphorylceramide synthase." [] is_a: CHEBI:23924 [Term] id: CHEBI:61908 name: nitric oxide synthase inhibitor def: "An enzyme inhibitor that inhibits the action of nitric oxide synthase, EC 1.14.13.39." [] synonym: "NADPH-diaphorase inhibitors" RELATED [ChEBI:] synonym: "nitric oxide synthetase inhibitor" RELATED [ChEBI:] synonym: "nitric oxide synthase inhibitors" RELATED [ChEBI:] synonym: "nitric-oxide synthetase inhibitors" RELATED [ChEBI:] synonym: "endothelium-derived relaxation factor-forming enzyme inhibitor" RELATED [ChEBI:] synonym: "EC 1.14.13.39 inhibitor" RELATED [ChEBI:] synonym: "endothelium-derived relaxation factor-forming enzyme inhibitors" RELATED [ChEBI:] synonym: "nitric oxide synthetase inhibitors" RELATED [ChEBI:] synonym: "NO synthase inhibitor" RELATED [ChEBI:] synonym: "NO synthase inhibitors" RELATED [ChEBI:] synonym: "nitric-oxide synthetase inhibitor" RELATED [ChEBI:] synonym: "endothelium-derived relaxing factor synthase inhibitors" RELATED [ChEBI:] synonym: "NADPH-diaphorase inhibitor" RELATED [ChEBI:] synonym: "endothelium-derived relaxing factor synthase inhibitor" RELATED [ChEBI:] synonym: "EC 1.14.13.39 inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62089 name: glutamate synthase inhibitor def: "Any compound that inhibits the action of glutamate synthase." [] synonym: "glutamate synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62434 name: anaplastic lymphoma kinase inhibitor def: "An enzyme inhibitor that interferes with the action of anaplastic lymphoma kinase." [] synonym: "ALK inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62530 name: sphingosine N-acyltransferase inhibitor def: "Any inhibitor of sphingosine N-acyltransferase, EC 2.3.1.24." [] synonym: "acyl-CoA:sphingosine N-acyltransferase inhibitors" RELATED [ChEBI:] synonym: "sphingosine acyltransferase inhibitor" RELATED [ChEBI:] synonym: "ceramide synthase inhibitor" RELATED [ChEBI:] synonym: "acyl-CoA:sphingosine N-acyltransferase inhibitor" RELATED [ChEBI:] synonym: "EC 2.3.1.24 inhibitors" RELATED [ChEBI:] synonym: "sphingosine N-acyltransferase inhibitors" RELATED [ChEBI:] synonym: "ceramide synthetase inhibitor" RELATED [ChEBI:] synonym: "ceramide synthetase inhibitors" RELATED [ChEBI:] synonym: "sphingosine acyltransferase inhibitors" RELATED [ChEBI:] synonym: "EC 2.3.1.24 inhibitor" RELATED [ChEBI:] synonym: "ceramide synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62608 name: aconitase inhibitor def: "An enzyme inhibitor that interferes with the function of aconitase." [] synonym: "aconitase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62609 name: phosphonopyruvate hydrolase inhibitor def: "An enzyme inhibitor that interferes with the action of phosphonopyruvate hydrolase." [] synonym: "phosphonopyruvate hydrolase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62670 name: phosphoprotein phosphatase inhibitor def: "Any inhibitor of phosphoprotein phosphatase, EC 3.1.3.16." [] synonym: "phosphatase IB inhibitors" RELATED [ChEBI:] synonym: "phosphatase IB inhibitor" RELATED [ChEBI:] synonym: "HMG-CoA reductase phosphatase inhibitor" RELATED [ChEBI:] synonym: "HMG-CoA reductase phosphatase inhibitors" RELATED [ChEBI:] synonym: "protein phosphatase-2B inhibitors" RELATED [ChEBI:] synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphatase SP inhibitor" RELATED [ChEBI:] synonym: "calcineurin inhibitor" RELATED [ChEBI:] synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphatase I inhibitors" RELATED [ChEBI:] synonym: "phosphoprotein phosphohydrolase inhibitors" RELATED [ChEBI:] synonym: "phosphatase III inhibitors" RELATED [ChEBI:] synonym: "protein phosphatase-1 inhibitor" RELATED [ChEBI:] synonym: "phosphatase II inhibitor" RELATED [ChEBI:] synonym: "phosphatase SP inhibitors" RELATED [ChEBI:] synonym: "casein phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphatase H-II inhibitor" RELATED [ChEBI:] synonym: "casein phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphatase III inhibitor" RELATED [ChEBI:] synonym: "protein phosphatase-2B inhibitor" RELATED [ChEBI:] synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitors" RELATED [ChEBI:] synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphatase 2B inhibitor" RELATED [ChEBI:] synonym: "phosphatase IV inhibitors" RELATED [ChEBI:] synonym: "EC 3.1.3.16 inhibitors" RELATED [ChEBI:] synonym: "phosphopyruvate dehydrogenase phosphatase inhibitor" RELATED [ChEBI:] synonym: "protein phosphatase-2C inhibitor" RELATED [ChEBI:] synonym: "protein phosphatase inhibitor" RELATED [ChEBI:] synonym: "BCKDH phosphatase inhibitors" RELATED [ChEBI:] synonym: "protein D phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphospectrin phosphatase inhibitors" RELATED [ChEBI:] synonym: "protein phosphatase-2A inhibitors" RELATED [ChEBI:] synonym: "EC 3.1.3.16 inhibitor" RELATED [ChEBI:] synonym: "phosphoprotein phosphohydrolase inhibitor" RELATED [ChEBI:] synonym: "polycation modulated (PCM-) phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphatase 2A inhibitors" RELATED [ChEBI:] synonym: "Aspergillus awamori acid protein phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphatase C-II inhibitor" RELATED [ChEBI:] synonym: "protein phosphatase-2A inhibitor" RELATED [ChEBI:] synonym: "phosphatase II inhibitors" RELATED [ChEBI:] synonym: "polycation modulated (PCM-) phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphoprotein phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphatase C-II inhibitors" RELATED [ChEBI:] synonym: "phosphatase 2A inhibitor" RELATED [ChEBI:] synonym: "Aspergillus awamori acid protein phosphatase inhibitors" RELATED [ChEBI:] synonym: "phosphatase H-II inhibitors" RELATED [ChEBI:] synonym: "protein phosphatase inhibitors" RELATED [ChEBI:] synonym: "BCKDH phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphopyruvate dehydrogenase phosphatase inhibitors" RELATED [ChEBI:] synonym: "protein phosphatase-1 inhibitors" RELATED [ChEBI:] synonym: "calcineurin inhibitors" RELATED [ChEBI:] synonym: "protein D phosphatase inhibitor" RELATED [ChEBI:] synonym: "phosphospectrin phosphatase inhibitor" RELATED [ChEBI:] synonym: "protein phosphatase-2C inhibitors" RELATED [ChEBI:] synonym: "phosphatase 2B inhibitors" RELATED [ChEBI:] synonym: "phosphatase IV inhibitor" RELATED [ChEBI:] synonym: "phosphatase I inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62871 name: phenylalanine ammonia-lyase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:62872 name: retinoic acid synthase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:62887 name: tankyrase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:62913 name: poly(ADP-ribose) polymerase inhibitor def: "An enzyme inhibitor that inhibits the action of a poly(ADP-ribose)polymerase." [] synonym: "PARP" RELATED [ChEBI:] synonym: "poly(ADP-ribose) polymerase inhibitors" RELATED [ChEBI:] synonym: "PARPs" RELATED [ChEBI:] xref: Wikipedia:PARP_inhibitor "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:62915 name: sialyltransferase inhibitor def: "A compound that inhibits the action of a sialyltransferase." [] synonym: "sialyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:62966 name: cytochrome c oxidase inhibitor def: "An enzyme inhibitor that interferes ewith the action of cytochrome c oxidase." [] synonym: "cytochrome c oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63090 name: purine nucleoside phosphorylase inhibitor def: "An enzyme inhibitor that interferes with the action of purine nucleoside phosphorylase." [] synonym: "purine nucleoside phosphorylase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63156 name: alcohol oxidase inhibitor def: "An enzyme inhibitor that interferes with the action of alcohol oxidase." [] synonym: "alcohol oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63157 name: cystathionine-beta-synthase inhibitor def: "An enzyme inhibitor that interferes with the action of cystathionine-beta-synthase." [] synonym: "cystathionine-beta-synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63158 name: carnitine palmitoyltransferase-1 inhibitor def: "An enzyme inhibitor that interferes with the action of mitochondrial carnitine palmitoyltransferase-1." [] synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitors" RELATED [ChEBI:] synonym: "CTP-1 inhibitor" RELATED [ChEBI:] synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63332 name: alkaline phosphatase inhibitor def: "An enzyme inhibitor that interferes with the action of alkaline phosphatase." [] synonym: "alkaline phosphatase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63510 name: Na(+)/K(+)-transporting ATPase inhibitor def: "Any inhibitor of Na(+)/K(+)-transporting ATPase (EC 3.6.3.9)." [] synonym: "sodium-potassium pump inhibitors" RELATED [ChEBI:] synonym: "sodium pump inhibitor" RELATED [ChEBI:] synonym: "sodium pump inhibitors" RELATED [ChEBI:] synonym: "Na(+)/K(+)-pump inhibitors" RELATED [ChEBI:] synonym: "Na(+)/K(+)-transporting ATPase inhibitors" RELATED [ChEBI:] synonym: "sodium-potassium adenosine triphosphatase inhibitor" RELATED [ChEBI:] synonym: "sodium-potassium pump inhibitor" RELATED [ChEBI:] synonym: "Na(+)/K(+)-pump inhibitor" RELATED [ChEBI:] synonym: "sodium-potassium adenosine triphosphatase inhibitors" RELATED [ChEBI:] synonym: "Na(+)/K(+)-ATPase inhibitor" RELATED [ChEBI:] synonym: "Na(+)/K(+)-ATPase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63674 name: 4-aminobutyrate transaminase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:63720 name: thymidylate synthase inhibitor def: "Any compound that inhibits the action of thymidylate synthase." [] synonym: "thymidylate synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63721 name: glycinamide ribonucleotide formyltransferase inhibitor def: "Any compound that inhibits the action of glycinamide ribonucleotide formyltransferase." [] synonym: "glycinamide ribonucleotide formyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63932 name: tyrosine 3-monooxygenase inhibitor def: "An enzyme inhibitor that interferes with the action of tyrosine 3-monooxygenase." [] synonym: "tyrosine hydroxylase inhibitors" RELATED [ChEBI:] synonym: "tyrosine 3-monooxygenase inhibitors" RELATED [ChEBI:] synonym: "tyrosine hydroxylase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:63958 name: cellulose synthesis inhibitor def: "An enzyme inhibitor that inhibits the synthesis of cellulose." [] synonym: "cellulose synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64033 name: arachidonoylethanolamide amidohydrolase inhibitor def: "An enzyme inhibitor that interferes with the action of arachidonoylethanolamide amidohydrolase." [] synonym: "arachidonoylethanolamide amidohydrolase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64133 name: protein farnesyltransferase inhibitor def: "Enzyme inhibitor of protein farnesyltransferase (EC 2.5.1.58), one of the three enzymes in the prenyltransferase group." [] synonym: "farnesyl transferase inhibitor" RELATED [ChEBI:] synonym: "farnesyl transferase inhibitors" RELATED [ChEBI:] synonym: "protein farnesyltransferase inhibitors" RELATED [ChEBI:] synonym: "farnesyltransferase inhibitors" RELATED [ChEBI:] synonym: "farnesyltransferase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64237 name: N-acetylglucosamine phosphotransferase inhibitor def: "An enzyme inhibitor that inhibits any of the bacterial and eukaryote phosphotransferases, preventing formation of N-acetylglucosamine lipid intermediates and glycosylation of newly synthesised glycoproteins." [] synonym: "N-acetylglucosamine transferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64411 name: geranylgeranyl diphosphate synthase inhibitor def: "An enzyme inhibitor that inhibits the action of geranylgeranyl diphosphate synthase (EC 2.5.1.29)." [] synonym: "GGPP synthase inhibitors" RELATED [ChEBI:] synonym: "GGPP synthase inhibitor" RELATED [ChEBI:] synonym: "EC 2.5.1.29 inhibitor" RELATED [ChEBI:] synonym: "EC 2.5.1.29 inhibitors" RELATED [ChEBI:] synonym: "geranylgeranyl diphosphate synthase inhibitors" RELATED [ChEBI:] xref: Patent:US2002004218 "Patent" xref: Patent:EP1280891 "Patent" is_a: CHEBI:23924 [Term] id: CHEBI:64416 name: arogenate dehydrogenase inhibitor def: "An enzyme inhibitor that interferes with the action of arogenate dehydrogenase (EC 1.3.1.43)." [] synonym: "TyrA(a) inhibitor" RELATED [ChEBI:] synonym: "arogenate dehydrogenase inhibitors" RELATED [ChEBI:] synonym: "TyrA(a) inhibitors" RELATED [ChEBI:] xref: Wikipedia:Arogenate_dehydrogenase "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:64570 name: serine hydroxymethyltransferase inhibitor def: "An enzyme inhibitor that interferes with the action of serine hydroxymethyltransferase." [] synonym: "serine hydroxymethyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64670 name: thioredoxin reductase inhibitor def: "An enzyme inhibitor that inhibits thioredoxin reductase (EC 1.8.1.9)" [] synonym: "thioredoxin:NADP+ oxidoreductase inhibitor" RELATED [ChEBI:] synonym: "thioredoxin reductase inhibitors" RELATED [ChEBI:] synonym: "thioredoxin reductase (NADPH) inhibitors" RELATED [ChEBI:] synonym: "EC 1.8.1.9 inhibitor" RELATED [ChEBI:] synonym: "NADP-thioredoxin reductase inhibitor" RELATED [ChEBI:] synonym: "NADPH-thioredoxin reductase inhibitors" RELATED [ChEBI:] synonym: "EC 1.8.1.9 inhibitors" RELATED [ChEBI:] synonym: "thioredoxin:NADP+ oxidoreductase inhibitors" RELATED [ChEBI:] synonym: "NADPH2:oxidized thioredoxin oxidoreductase inhibitors" RELATED [ChEBI:] synonym: "TrxR inhibitors" RELATED [ChEBI:] synonym: "TrxR inhibitor" RELATED [ChEBI:] synonym: "NADPH-thioredoxin reductase inhibitor" RELATED [ChEBI:] synonym: "thioredoxin reductase (NADPH) inhibitor" RELATED [ChEBI:] synonym: "NADPH2:oxidized thioredoxin oxidoreductase inhibitor" RELATED [ChEBI:] synonym: "NADP-thioredoxin reductase inhibitors" RELATED [ChEBI:] synonym: "thioredoxin-disulfide reductase inhibitors" RELATED [ChEBI:] synonym: "thioredoxin-disulfide reductase inhibitor" RELATED [ChEBI:] xref: Wikipedia:Thioredoxin_reductase "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:64696 name: acyl-CoA:cholesterol acyltransferase inhibitor def: "An enzyme inhibitor that interferes with the action of acyl-CoA:cholesterol acyltransferase." [] synonym: "ACAT inhibitors" RELATED [ChEBI:] synonym: "ACAT inhibitor" RELATED [ChEBI:] synonym: "acyl-CoA:cholesterol acyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64697 name: acyl-CoA:cholesterol acyltransferase 2 inhibitor def: "An acyl-CoA:cholesterol acyltransferase inhibitor that specifically inhibits acyl-CoA:cholesterol acyltransferase 2." [] synonym: "ACAT-2 inhibitors" RELATED [ChEBI:] synonym: "ACAT-2 inhibitor" RELATED [ChEBI:] synonym: "acyl-CoA:cholesterol acyltransferase 2 inhibitors" RELATED [ChEBI:] is_a: CHEBI:64696 [Term] id: CHEBI:64763 name: phosphatidylinositol-specific phospholipase C inhibitor def: "An enzyme inhibitor that interferes with the action of phosphatidylinositol-specific phospholipase C." [] synonym: "PI-PLC inhibitors" RELATED [ChEBI:] synonym: "phosphatidylinositol-specific phospholipase C inhibitors" RELATED [ChEBI:] synonym: "PI-PLC inhibitor" RELATED [ChEBI:] xref: Wikipedia:Phosphatidylinositol-specific_phospholipase_C "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:64919 name: diacylglycerol O-acyltransferase inhibitor def: "An enzyme inhibitor that inhibits diacylglycerol O-acyltransferase (EC 2.3.1.20)." [] synonym: "diacylglycerol O-acyltransferase inhibitors" RELATED [ChEBI:] synonym: "diacylglycerol acyltransferase inhibitors" RELATED [ChEBI:] synonym: "diglyceride acyltransferase inhibitor" RELATED [ChEBI:] synonym: "diglyceride O-acyltransferase inhibitors" RELATED [ChEBI:] synonym: "palmitoyl-CoA-sn-1,2-diacylglycerol acyltransferase inhibitor" RELATED [ChEBI:] synonym: "acyl-CoA:1,2-diacylglycerol O-acyltransferase inhibitor" RELATED [ChEBI:] synonym: "acyl-CoA:1,2-diacylglycerol O-acyltransferase inhibitors" RELATED [ChEBI:] synonym: "EC 2.3.1.20 inhibitor" RELATED [ChEBI:] synonym: "diglyceride O-acyltransferase inhibitor" RELATED [ChEBI:] synonym: "1,2-diacylglycerol acyltransferase inhibitor" RELATED [ChEBI:] synonym: "diacylglycerol acyltransferase inhibitor" RELATED [ChEBI:] synonym: "diglyceride acyltransferase inhibitors" RELATED [ChEBI:] synonym: "DGAT inhibitors" RELATED [ChEBI:] synonym: "DGAT inhibitor" RELATED [ChEBI:] synonym: "EC 2.3.1.20 inhibitors" RELATED [ChEBI:] synonym: "palmitoyl-CoA-sn-1,2-diacylglycerol acyltransferase inhibitors" RELATED [ChEBI:] synonym: "1,2-diacylglycerol acyltransferase inhibitors" RELATED [ChEBI:] xref: Wikipedia:Dgat "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:64920 name: DNA ligase (ATP) inhibitor def: "An enzyme inhibitor that inhibits DNA ligase (ATP), EC 6.5.1.1." [] synonym: "deoxyribonucleic acid ligase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleate ligase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic-joining enzyme inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic-joining enzyme inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid-joining enzyme inhibitor" RELATED [ChEBI:] synonym: "EC 6.5.1.1 inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic joinase inhibitors" RELATED [ChEBI:] synonym: "DNA-joining enzyme inhibitor" RELATED [ChEBI:] synonym: "DNA ligase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid repair enzyme inhibitors" RELATED [ChEBI:] synonym: "DNA joinase inhibitors" RELATED [ChEBI:] synonym: "polydeoxyribonucleotide synthase (ATP) inhibitor" RELATED [ChEBI:] synonym: "DNA repair enzyme inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic acid-joining enzyme inhibitors" RELATED [ChEBI:] synonym: "DNA ligase inhibitors" RELATED [ChEBI:] synonym: "DNA repair enzyme inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid joinase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleate ligase inhibitors" RELATED [ChEBI:] synonym: "sealase inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic ligase inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic joinase inhibitor" RELATED [ChEBI:] synonym: "EC 6.5.1.1 inhibitors" RELATED [ChEBI:] synonym: "DNA joinase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid ligase inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic ligase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic repair enzyme inhibitors" RELATED [ChEBI:] synonym: "sealase inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid repair enzyme inhibitor" RELATED [ChEBI:] synonym: "deoxyribonucleic acid joinase inhibitors" RELATED [ChEBI:] synonym: "deoxyribonucleic repair enzyme inhibitor" RELATED [ChEBI:] synonym: "DNA-joining enzyme inhibitors" RELATED [ChEBI:] xref: Wikipedia:Dna_Ligase "Wikipedia" is_a: CHEBI:23924 [Term] id: CHEBI:64922 name: leukocyte elastase inhibitor def: "An enzyme inhibitor that inhibits leukocyte elastase, EC 6.5.1.1." [] synonym: "granulocyte elastase inhibitors" RELATED [ChEBI:] synonym: "serine elastase inhibitor" RELATED [ChEBI:] synonym: "polymorphonuclear leukocyte elastase inhibitors" RELATED [ChEBI:] synonym: "elastase inhibitors" RELATED [ChEBI:] synonym: "granulocyte elastase inhibitor" RELATED [ChEBI:] synonym: "elastase inhibitor" RELATED [ChEBI:] synonym: "lysosomal elastase inhibitor" RELATED [ChEBI:] synonym: "serine elastase inhibitors" RELATED [ChEBI:] synonym: "elaszym inhibitors" RELATED [ChEBI:] synonym: "polymorphonuclear leukocyte elastase inhibitor" RELATED [ChEBI:] synonym: "neutrophil elastase inhibitor" RELATED [ChEBI:] synonym: "EC 3.4.21.37 inhibitors" RELATED [ChEBI:] synonym: "EC 3.4.21.37 inhibitor" RELATED [ChEBI:] synonym: "elaszym inhibitor" RELATED [ChEBI:] synonym: "lysosomal elastase inhibitors" RELATED [ChEBI:] synonym: "neutrophil elastase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64943 name: chymotrypsin inhibitor def: "An enzyme inhibitor that inhibits the action of chymotrypsin (EC 3.4.21.1)." [] synonym: "chymotrypsin inhibitors" RELATED [ChEBI:] synonym: "chymotrypsins B inhibitors" RELATED [ChEBI:] synonym: "chymotrypsins A inhibitors" RELATED [ChEBI:] synonym: "chymotrypsins A inhibitor" RELATED [ChEBI:] synonym: "EC 3.4.21.1 inhibitors" RELATED [ChEBI:] synonym: "alpha-chymotrypsin inhibitors" RELATED [ChEBI:] synonym: "EC 3.4.21.1 inhibitor" RELATED [ChEBI:] synonym: "chymotrypsins B inhibitor" RELATED [ChEBI:] synonym: "alpha-chymotrypsin inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:64955 name: heparanase inhibitor def: "An enzyme inhibitor that interferes with the action of heparanase, EC 3.2.1.166." [] synonym: "heparanase-1 inhibitor" RELATED [ChEBI:] synonym: "C1A heparanase inhibitors" RELATED [ChEBI:] synonym: "HPSE inhibitors" RELATED [ChEBI:] synonym: "C1A heparanase inhibitor" RELATED [ChEBI:] synonym: "HPSE inhibitor" RELATED [ChEBI:] synonym: "heparanase-1 inhibitors" RELATED [ChEBI:] synonym: "Hpa1 heparanase inhibitor" RELATED [ChEBI:] synonym: "Hpa1 heparanase inhibitors" RELATED [ChEBI:] synonym: "heparan sulfate N-sulfo-D-glucosamine endoglucanase inhibitors" RELATED [ChEBI:] synonym: "heparanase 1 inhibitor" RELATED [ChEBI:] synonym: "Hpa1 inhibitor" RELATED [ChEBI:] synonym: "heparanase 1 inhibitors" RELATED [ChEBI:] synonym: "Hpa1 inhibitors" RELATED [ChEBI:] synonym: "heparan sulfate N-sulfo-D-glucosamine endoglucanase inhibitor" RELATED [ChEBI:] synonym: "heparanase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:65001 name: triacylglycerol lipase inhibitor def: "Any compound that inhibits the action of triacylglycerol lipase (EC 3.1.1.3)." [] synonym: "heparin releasable hepatic lipase inhibitor" RELATED [ChEBI:] synonym: "triglyceride lipase inhibitor" RELATED [ChEBI:] synonym: "triacetinase inhibitor" RELATED [ChEBI:] synonym: "liver lipase inhibitor" RELATED [ChEBI:] synonym: "PPL inhibitors" RELATED [ChEBI:] synonym: "triacylglycerol ester hydrolase inhibitors" RELATED [ChEBI:] synonym: "EC 3.1.1.3 inhibitors" RELATED [ChEBI:] synonym: "glycerol-ester hydrolase inhibitors" RELATED [ChEBI:] synonym: "pancreatic triacylglycerol lipase inhibitors" RELATED [ChEBI:] synonym: "triacylglycerol lipase inhibitors" RELATED [ChEBI:] synonym: "PPL inhibitor" RELATED [ChEBI:] synonym: "triglyceride lipase inhibitors" RELATED [ChEBI:] synonym: "Tweenase inhibitors" RELATED [ChEBI:] synonym: "heparin releasable hepatic lipase inhibitors" RELATED [ChEBI:] synonym: "capalase L inhibitor" RELATED [ChEBI:] synonym: "steapsin inhibitor" RELATED [ChEBI:] synonym: "glycerol ester hydrolase inhibitor" RELATED [ChEBI:] synonym: "GEH inhibitor" RELATED [ChEBI:] synonym: "hepatic monoacylglycerol acyltransferase inhibitors" RELATED [ChEBI:] synonym: "triolein hydrolase inhibitor" RELATED [ChEBI:] synonym: "glycerol-ester hydrolase inhibitor" RELATED [ChEBI:] synonym: "tributyrase inhibitors" RELATED [ChEBI:] synonym: "Tween hydrolase inhibitors" RELATED [ChEBI:] synonym: "steapsin inhibitors" RELATED [ChEBI:] synonym: "GEH inhibitors" RELATED [ChEBI:] synonym: "triglyceride hydrolase inhibitors" RELATED [ChEBI:] synonym: "salt-resistant post-heparin lipase inhibitors" RELATED [ChEBI:] synonym: "pancreatic triacylglycerol lipase inhibitor" RELATED [ChEBI:] synonym: "tributyrase inhibitor" RELATED [ChEBI:] synonym: "Tweenase inhibitor" RELATED [ChEBI:] synonym: "salt-resistant post-heparin lipase inhibitor" RELATED [ChEBI:] synonym: "lipase inhibitors" RELATED [ChEBI:] synonym: "tributyrin esterase inhibitors" RELATED [ChEBI:] synonym: "triacetinase inhibitors" RELATED [ChEBI:] synonym: "capalase L inhibitors" RELATED [ChEBI:] synonym: "tributyrinase inhibitor" RELATED [ChEBI:] synonym: "cacordase inhibitor" RELATED [ChEBI:] synonym: "lipazin inhibitor" RELATED [ChEBI:] synonym: "butyrinase inhibitor" RELATED [ChEBI:] synonym: "Tween hydrolase inhibitor" RELATED [ChEBI:] synonym: "Tweenesterase inhibitor" RELATED [ChEBI:] synonym: "glycerol ester hydrolase inhibitors" RELATED [ChEBI:] synonym: "hepatic monoacylglycerol acyltransferase inhibitor" RELATED [ChEBI:] synonym: "liver lipase inhibitors" RELATED [ChEBI:] synonym: "post-heparin plasma protamine-resistant lipase inhibitors" RELATED [ChEBI:] synonym: "triglyceridase inhibitors" RELATED [ChEBI:] synonym: "hepatic lipase inhibitors" RELATED [ChEBI:] synonym: "pancreatic lipase inhibitors" RELATED [ChEBI:] synonym: "triglyceride hydrolase inhibitor" RELATED [ChEBI:] synonym: "tween-hydrolysing esterase inhibitor" RELATED [ChEBI:] synonym: "tributyrinase inhibitors" RELATED [ChEBI:] synonym: "triolein hydrolase inhibitors" RELATED [ChEBI:] synonym: "lipazin inhibitors" RELATED [ChEBI:] synonym: "post-heparin plasma protamine-resistant lipase inhibitor" RELATED [ChEBI:] synonym: "tributyrin esterase inhibitor" RELATED [ChEBI:] synonym: "triacylglycerol ester hydrolase inhibitor" RELATED [ChEBI:] synonym: "lipase inhibitor" RELATED [ChEBI:] synonym: "triglyceridase inhibitor" RELATED [ChEBI:] synonym: "hepatic lipase inhibitor" RELATED [ChEBI:] synonym: "EC 3.1.1.3 inhibitor" RELATED [ChEBI:] synonym: "Tweenesterase inhibitors" RELATED [ChEBI:] synonym: "butyrinase inhibitors" RELATED [ChEBI:] synonym: "pancreatic lipase inhibitor" RELATED [ChEBI:] synonym: "tween-hydrolyzing esterase inhibitors" RELATED [ChEBI:] synonym: "cacordase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:65053 name: arginine decarboxylase inhibitor def: "An enzyme inhibitor that interferes with the action of arginine decarboxylase." [] synonym: "ADC inhibitor" RELATED [ChEBI:] synonym: "arginine decarboxylase inhibitors" RELATED [ChEBI:] synonym: "ADC inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:65056 name: fructose-bisphosphatase inhibitor def: "An enzyme inhibitor that interferes with the action of fructose-bisphosphatase." [] synonym: "FBPase inhibitors" RELATED [ChEBI:] synonym: "FBPase inhibitor" RELATED [ChEBI:] synonym: "fructose-bisphosphatase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:49205 name: CETP inhibitor def: "Any inhibitor of cholesterylester transfer protein (CETP), which transfers cholesterol from high density lipoproteins (HDL, the 'good' cholesterol-containing particles) to low or very low density lipoproteins (LDL or VLDL, the 'bad' cholesterol-containing particles). Inhibition of this process results in higher HDL levels and lower LDL levels. CETP inhibitors are under investigation as potential drugs to reduce the risk of arteriosclerotic vascular disease (atherosclerosis)." [] synonym: "cholesteryl ester transfer protein inhibitor" RELATED [ChEBI:] synonym: "CETP inhibitors" RELATED [ChEBI:] xref: Wikipedia:CETP_inhibitor "Wikipedia" is_a: CHEBI:35222 is_a: CHEBI:52206 [Term] id: CHEBI:23357 name: cofactor def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC:] synonym: "cofactor" EXACT [IUPAC:] xref: Wikipedia:Cofactor_(biochemistry) "Wikipedia" is_a: CHEBI:52206 [Term] id: CHEBI:23354 name: coenzyme def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] synonym: "coenzymes" RELATED [ChEBI:] synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23357 [Term] id: CHEBI:24430 name: group transfer coenzymes is_a: CHEBI:23354 [Term] id: CHEBI:26348 name: prosthetic group def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe prosthetique" RELATED [IUPAC:] synonym: "prosthetic groups" RELATED [ChEBI:] is_a: CHEBI:23357 [Term] id: CHEBI:25212 name: metabolite def: "Any intermediate or product resulting from metabolism." [] synonym: "metabolite" EXACT IUPAC_NAME [IUPAC:] synonym: "metabolites" RELATED [ChEBI:] is_a: CHEBI:52206 [Term] id: CHEBI:26619 name: secondary metabolite def: "A metabolite that is not directly involved in the normal growth, development or reproduction of an organism." [] synonym: "natural products" RELATED [ChEBI:] synonym: "natural product" RELATED [ChEBI:] synonym: "secondary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:27311 name: volatile oil component def: "Any secondary metabolite that is found naturally as a component of a volatile oil." [] synonym: "ethereal oil component" RELATED [ChEBI:] synonym: "essential oil component" RELATED [ChEBI:] synonym: "essential oil components" RELATED [ChEBI:] synonym: "volatile oil components" RELATED [ChEBI:] synonym: "ethereal oil components" RELATED [ChEBI:] is_a: CHEBI:26619 [Term] id: CHEBI:48887 name: bile acid metabolite def: "Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway." [] synonym: "bile acid metabolites" RELATED [ChEBI:] synonym: "bile salt metabolite" RELATED [ChEBI:] is_a: CHEBI:26619 [Term] id: CHEBI:62215 name: allelochemical def: "A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory." [] synonym: "allelochemicals" RELATED [ChEBI:] is_a: CHEBI:26619 [Term] id: CHEBI:64477 name: monolignol def: "A secondary metabolite of plant origin (phytochemical) which acting as a source material for biosynthesis of both lignans and lignin." [] synonym: "monolignols" RELATED [ChEBI:] xref: Wikipedia:Monolignol "Wikipedia" is_a: CHEBI:26619 [Term] id: CHEBI:27026 name: toxin def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] synonym: "toxins" RELATED [ChEBI:] synonym: "toxin" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Toxin "Wikipedia" is_a: CHEBI:64909 is_a: CHEBI:26619 [Term] id: CHEBI:25442 name: mycotoxin def: "Poisonous substance produced by fungi." [] synonym: "fungal toxins" RELATED [ChEBI:] synonym: "mycotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 [Term] id: CHEBI:38231 name: phytotoxin def: "Any toxin produced by a plant." [] synonym: "phytotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 [Term] id: CHEBI:26115 name: phytoalexin def: "A toxin made by a plant that acts against an organism attacking it." [] synonym: "phytoalexins" RELATED [ChEBI:] is_a: CHEBI:38231 [Term] id: CHEBI:64584 name: uremic toxin def: "A toxin that accumulates in patients with chronic kidney disease." [] synonym: "uremic toxins" RELATED [ChEBI:] xref: Wikipedia:Uremic_toxin "Wikipedia" is_a: CHEBI:27026 [Term] id: CHEBI:35220 name: primary metabolite def: "A metabolite that is directly involved in the normal growth, development or reproduction of an organism." [] synonym: "primary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:49103 name: drug metabolite synonym: "drug metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:35221 name: antimetabolite def: "A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization." [] synonym: "antimetabolite" EXACT IUPAC_NAME [IUPAC:] synonym: "antimetabolites" RELATED [ChEBI:] xref: Wikipedia:Antimetabolite "Wikipedia" is_a: CHEBI:52206 [Term] id: CHEBI:52216 name: photobiochemical role def: "A role played by a molecular entity or part thereof in a photobiochemical process." [] is_a: CHEBI:52215 is_a: CHEBI:52206 [Term] id: CHEBI:25078 name: luciferin def: "A low-molecular-mass compound present in bioluminescent organisms that emits light when oxidized in presence of enzyme luciferase." [] is_a: CHEBI:52216 [Term] id: CHEBI:25747 name: oxidized luciferins is_a: CHEBI:25078 [Term] id: CHEBI:62914 name: axin stabilizer is_a: CHEBI:52206 [Term] id: CHEBI:63175 name: peptidomimetic def: "A small protein-like chain designed to mimic a peptide." [] synonym: "peptidomimetics" RELATED [ChEBI:] xref: Wikipedia:Peptidomimetic "Wikipedia" is_a: CHEBI:52206 [Term] id: CHEBI:52208 name: biophysical role is_a: CHEBI:24432 [Term] id: CHEBI:38632 name: membrane transport modulator is_a: CHEBI:52208 [Term] id: CHEBI:24869 name: ionophore def: "A compound which can carry specific ions through membranes of cells or organelles." [] synonym: "ionophore" EXACT IUPAC_NAME [IUPAC:] synonym: "ionophores" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:22986 name: calcium ionophore synonym: "calcium ionophores" RELATED [ChEBI:] is_a: CHEBI:24869 [Term] id: CHEBI:24874 name: iron ionophore is_a: CHEBI:24869 [Term] id: CHEBI:26672 name: siderophore def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] synonym: "siderochrome" RELATED [ChEBI:] synonym: "siderophores" RELATED [ChEBI:] synonym: "ferrioxamines" RELATED [ChEBI:] synonym: "siderochromes" RELATED [ChEBI:] synonym: "ironophore" RELATED [ChEBI:] synonym: "ferrioxamine" RELATED [ChEBI:] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24028 is_a: CHEBI:24874 [Term] id: CHEBI:26671 name: sideramine is_a: CHEBI:26672 [Term] id: CHEBI:38155 name: phytosiderophore alt_id: CHEBI:26122 alt_id: CHEBI:38117 def: "Any of low-molecular-mass iron(III)-chelating compounds produced by plants for the purpose of the transport and sequestration of iron." [] synonym: "phytosiderophores" RELATED [ChEBI:] synonym: "Phytosiderophor" RELATED [ChEBI:] is_a: CHEBI:24028 is_a: CHEBI:24874 [Term] id: CHEBI:38808 name: calcium channel modulator is_a: CHEBI:38632 [Term] id: CHEBI:38215 name: calcium channel blocker def: "One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools." [] synonym: "calcium channel blockers" RELATED [ChEBI:] is_a: CHEBI:38808 [Term] id: CHEBI:38807 name: calcium channel agonist def: "Agents that increase calcium influx into calcium channels of excitable tissues." [] synonym: "calcium channel activators" RELATED [ChEBI:] synonym: "calcium channel activator" RELATED [ChEBI:] synonym: "calcium channel agonists" RELATED [ChEBI:] is_a: CHEBI:38808 [Term] id: CHEBI:38809 name: ryanodine receptor modulator synonym: "ryanodine-sensitive calcium channel modulator" RELATED [ChEBI:] synonym: "ryanodine receptor modulators" RELATED [ChEBI:] synonym: "RyR modulator" RELATED [ChEBI:] synonym: "ryanodine-sensitive calcium-release channel modulator" RELATED [ChEBI:] is_a: CHEBI:38808 [Term] id: CHEBI:39000 name: sodium channel modulator synonym: "sodium channel modulators" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:38633 name: sodium channel blocker is_a: CHEBI:39000 [Term] id: CHEBI:38634 name: voltage-gated sodium channel blocker is_a: CHEBI:38633 [Term] id: CHEBI:26413 name: pyrethroid insecticide synonym: "pyrethroid insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:39000 [Term] id: CHEBI:39116 name: pyrethroid ester insecticide synonym: "pyrethroid ester insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 [Term] id: CHEBI:39351 name: pyrethroid ether insecticide synonym: "pyrethroid ether insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 [Term] id: CHEBI:38999 name: GABA-gated chloride channel antagonist synonym: "GABA-gated chloride channel antagonists" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:50268 name: GABA modulator def: "A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act." [] synonym: "GABA modulators" RELATED [ChEBI:] is_a: CHEBI:38632 is_a: CHEBI:51374 [Term] id: CHEBI:50510 name: potassium channel modulator is_a: CHEBI:38632 [Term] id: CHEBI:50509 name: potassium channel blocker def: "An agent that inhibits cell membrane glycoproteins that are selectively permeable to potassium ions." [] is_a: CHEBI:50510 [Term] id: CHEBI:50184 name: ion transport inhibitor def: "A compound which inhibits the movement of an ion across an energy-transducing cell membrane." [] synonym: "ion-transport inhibitor" RELATED [ChEBI:] synonym: "ion transport inhibitors" RELATED [ChEBI:] synonym: "ion-transport inhibitors" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:64371 name: neurotransmitter transporter modulator def: "A membrane transport modulator that affects the transport of neurotransmitters." [] synonym: "neurotransmitter transporter modulators" RELATED [ChEBI:] is_a: CHEBI:38632 is_a: CHEBI:35942 [Term] id: CHEBI:64370 name: glutamate transporter activator def: "A neurotransmitter transporter modulator that activates glutamate transporters." [] synonym: "glutamate transporter activators" RELATED [ChEBI:] synonym: "excitatory amino-acid transporter activator" RELATED [ChEBI:] synonym: "excitatory amino-acid transporter activators" RELATED [ChEBI:] is_a: CHEBI:64371 [Term] id: CHEBI:26130 name: biological pigment def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] synonym: "pigments" RELATED [ChEBI:] is_a: CHEBI:52208 [Term] id: CHEBI:52209 name: aetiopathogenetic role def: "A role played by the molecular entity or part thereof which causes the development of a pathological process." [] synonym: "etiopathogenetic role" RELATED [ChEBI:] synonym: "etiopathogenetic agent" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:50904 name: allergenic agent def: "A role played by a chemical compound in the onset of allergic reaction and interacting with molecular pathways involved in allergy." [] synonym: "alergeno" RELATED [ChEBI:] synonym: "allergene" RELATED [ChEBI:] synonym: "allergen" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50910 name: neurotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the nervous system and nerve cells." [] synonym: "neurotoxicant" RELATED [ChEBI:] synonym: "agente neurotoxico" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50912 name: cardiotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the heart and cardiomyocytes." [] synonym: "cardiotoxicant" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50902 name: genotoxin def: "A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells." [] synonym: "genotoxic agent" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50905 name: teratogenic agent def: "A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect." [] synonym: "teratogen" RELATED [ChEBI:] synonym: "teratogeno" RELATED [ChEBI:] synonym: "agent teratogene" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50903 name: carcinogenic agent def: "A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities." [] synonym: "cancerogene" RELATED [ChEBI:] synonym: "carcinogene" RELATED [ChEBI:] synonym: "carcinogen" RELATED [ChEBI:] synonym: "agente carcinogeno" RELATED [ChEBI:] synonym: "cancerigene" RELATED [ChEBI:] synonym: "carcinogeno" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50909 name: nephrotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals." [] synonym: "nephrotoxicant" RELATED [ChEBI:] synonym: "agente nefrotoxico" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:50908 name: hepatotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals." [] synonym: "hepatoxicant" RELATED [ChEBI:] synonym: "hepatotoxicant" RELATED [ChEBI:] synonym: "agente hepatotoxico" RELATED [ChEBI:] synonym: "hepatoxic agent" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:25435 name: mutagen def: "An agent that increases the frequency of spontanenous mutation, usually by interacting directly with DNA and causing it damage, including base substitution." [] synonym: "mutagenic agent" RELATED [ChEBI:] synonym: "mutageno" RELATED [ChEBI:] synonym: "mutagenos" RELATED [ChEBI:] synonym: "mutagene" RELATED [ChEBI:] synonym: "mutagens" RELATED [ChEBI:] synonym: "mutagenes" RELATED [ChEBI:] is_a: CHEBI:52209 [Term] id: CHEBI:22333 name: alkylating agent def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." [] is_a: CHEBI:25435 [Term] id: CHEBI:24853 name: intercalator def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." [] synonym: "intercalating agent" RELATED [ChEBI:] synonym: "intercalating ligands" RELATED [ChEBI:] synonym: "agente intercalante" RELATED [ChEBI:] synonym: "intercalators" RELATED [ChEBI:] synonym: "intercalating agents" RELATED [ChEBI:] is_a: CHEBI:25435 [Term] id: CHEBI:27090 name: triaziquone is_a: CHEBI:25435 [Term] id: CHEBI:52210 name: pharmacological role def: "A biological role which describes how a drug interacts within a biological system and how the interactions affect its medicinal properties." [] is_a: CHEBI:24432 [Term] id: CHEBI:35480 name: analgesic def: "An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms." [] is_a: CHEBI:23888 is_a: CHEBI:52210 [Term] id: CHEBI:35481 name: non-narcotic analgesic def: "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors." [] is_a: CHEBI:35480 [Term] id: CHEBI:35482 name: opioid analgesic def: "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood." [] is_a: CHEBI:35480 [Term] id: CHEBI:35942 name: neurotransmitter agent def: "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function." [] synonym: "neurotransmitter agents" RELATED [ChEBI:] is_a: CHEBI:23888 is_a: CHEBI:52210 [Term] id: CHEBI:37957 name: histaminergic drug def: "Drugs used for their actions on histaminergic systems." [] synonym: "histamine drugs" RELATED [ChEBI:] synonym: "histaminergic agents" RELATED [ChEBI:] synonym: "histaminergic drugs" RELATED [ChEBI:] synonym: "histaminergic agent" RELATED [ChEBI:] synonym: "histamine agents" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:35678 name: histamine agonist def: "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically." [] synonym: "histamine agonists" RELATED [ChEBI:] is_a: CHEBI:37957 [Term] id: CHEBI:64154 name: H3-receptor agonist def: "A histamine agonist that binds to and activates H3-receptors." [] synonym: "H3-receptor agonists" RELATED [ChEBI:] is_a: CHEBI:35678 [Term] id: CHEBI:64155 name: H4-receptor agonist def: "A histamine agonist that binds to and activates H4-receptors." [] synonym: "H4-receptor agonists" RELATED [ChEBI:] is_a: CHEBI:35678 [Term] id: CHEBI:37956 name: histamine antagonist def: "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists." [] synonym: "antihistamine" RELATED [ChEBI:] synonym: "antihistamines" RELATED [ChEBI:] synonym: "histamine receptor blocker" RELATED [ChEBI:] synonym: "antihistaminics" RELATED [ChEBI:] synonym: "histamine receptor blockers" RELATED [ChEBI:] synonym: "antihistaminico" RELATED [ChEBI:] is_a: CHEBI:37957 [Term] id: CHEBI:37955 name: H1-receptor antagonist def: "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "classical antihistaminics" RELATED [ChEBI:] synonym: "H1-receptor blocker" RELATED [ChEBI:] synonym: "H1-receptor antagonists" RELATED [ChEBI:] synonym: "H1 receptor blockaders" RELATED [ChEBI:] synonym: "H1 antihistaminics" RELATED [ChEBI:] synonym: "classical antihistamines" RELATED [ChEBI:] synonym: "H1 receptor antagonists" RELATED [IUPHAR:] synonym: "H1-receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37956 [Term] id: CHEBI:37961 name: H2-receptor antagonist def: "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "H2-receptor blockers" RELATED [ChEBI:] synonym: "H2-receptor blocker" RELATED [ChEBI:] synonym: "H2 receptor blockaders" RELATED [ChEBI:] synonym: "H2 receptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37956 [Term] id: CHEBI:64176 name: H3-receptor antagonist def: "A histamine antagonist that selectively binds to but does not activate histamine H3 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "H3-receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:37956 [Term] id: CHEBI:37962 name: adrenergic agent def: "Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter." [] synonym: "adrenergic drugs" RELATED [ChEBI:] synonym: "adrenergic drug" RELATED [ChEBI:] synonym: "adrenergic neuron agents" RELATED [ChEBI:] synonym: "adrenergic agents" RELATED [ChEBI:] synonym: "adrenergics" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:37886 name: adrenergic agonist def: "An agent that selectively binds to and activates adrenergic receptors." [] synonym: "adrenergic agonists" RELATED [ChEBI:] synonym: "adrenergic receptor agonist" RELATED [ChEBI:] synonym: "adrenoceptor agonists" RELATED [IUPHAR:] synonym: "adrenomimetics" RELATED [ChEBI:] synonym: "adrenomimetic" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35569 name: alpha-adrenergic agonist def: "An agent that selectively binds to and activates alpha-adrenergic receptors." [] synonym: "alpha-adrenoceptor agonists" RELATED [IUPHAR:] synonym: "alpha-adrenergic agonists" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor agonist" RELATED [ChEBI:] is_a: CHEBI:37886 is_a: CHEBI:48539 [Term] id: CHEBI:35522 name: beta-adrenergic agonist def: "An agent that selectively binds to and activates beta-adrenergic receptors." [] synonym: "beta-adrenoceptor agonists" RELATED [IUPHAR:] synonym: "beta-adrenergic agonists" RELATED [ChEBI:] synonym: "beta-adrenergic receptor agonist" RELATED [ChEBI:] is_a: CHEBI:37886 is_a: CHEBI:48540 [Term] id: CHEBI:37887 name: adrenergic antagonist def: "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists." [] synonym: "adrenergic antagonists" RELATED [ChEBI:] synonym: "adrenergic blockaders" RELATED [ChEBI:] synonym: "adrenergic blockers" RELATED [ChEBI:] synonym: "adrenoceptor antagonists" RELATED [IUPHAR:] synonym: "adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "adrenergic blocker" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35530 name: beta-adrenergic antagonist def: "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety." [] synonym: "beta-adrenergic blocker" RELATED [ChEBI:] synonym: "beta-adrenergic blockers" RELATED [ChEBI:] synonym: "beta-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "beta-adrenoceptor antagonists" RELATED [IUPHAR:] synonym: "beta-adrenergic antagonists" RELATED [ChEBI:] is_a: CHEBI:37887 is_a: CHEBI:48540 [Term] id: CHEBI:37890 name: alpha-adrenergic antagonist def: "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma." [] synonym: "alpha-adrenergic blockers" RELATED [ChEBI:] synonym: "alpha-adrenergic blocker" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "alpha-adrenoceptor antagonists" RELATED [IUPHAR:] synonym: "alpha-adrenergic antagonists" RELATED [ChEBI:] is_a: CHEBI:37887 is_a: CHEBI:48539 [Term] id: CHEBI:48539 name: alpha-adrenergic drug def: "Any drug that acts on an alpha-adrenergic receptor." [] synonym: "alpha-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:48540 name: beta-adrenergic drug def: "Any of the drugs that act on beta-adrenergic receptors." [] synonym: "beta-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35640 name: adrenergic uptake inhibitor def: "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin." [] synonym: "adrenergic uptake inhibitors" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35524 name: sympathomimetic agent def: "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters." [] synonym: "sympathomimetic" RELATED [ChEBI:] synonym: "sympathomimetics" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:38323 name: cholinergic drug def: "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons." [] synonym: "cholinomimetic" RELATED [ChEBI:] synonym: "cholinergic drugs" RELATED [ChEBI:] synonym: "cholinergic agent" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:38324 name: cholinergic agonist def: "Any drug that binds to and activates cholinergic receptors." [] synonym: "acetylcholine agonist" RELATED [ChEBI:] synonym: "cholinomimetic" RELATED [ChEBI:] synonym: "acetylcholine receptor agonist" RELATED [IUPHAR:] synonym: "cholinomimetics" RELATED [ChEBI:] synonym: "cholinergic agonists" RELATED [ChEBI:] synonym: "acetylcholine agonists" RELATED [ChEBI:] is_a: CHEBI:38323 [Term] id: CHEBI:38325 name: muscarinic agonist def: "Any drug that binds to and activates a muscarinic cholinergic receptor." [] synonym: "muscarinic acetylcholine receptor agonist" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonists" RELATED [ChEBI:] synonym: "muscarinic agonists" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonist" RELATED [ChEBI:] is_a: CHEBI:38324 [Term] id: CHEBI:47958 name: nicotinic agonist def: "Any drug that binds to and activates a nicotinic cholinergic receptor." [] synonym: "muscarinic agonists" RELATED [ChEBI:] is_a: CHEBI:38324 [Term] id: CHEBI:48873 name: cholinergic antagonist def: "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists." [] synonym: "agente anticolinergico" RELATED [ChEBI:] synonym: "anticholinergiques" RELATED [ChEBI:] synonym: "anticolinergicos" RELATED [ChEBI:] synonym: "agentes anticolinergicos" RELATED [ChEBI:] synonym: "Anticholinergika" RELATED [ChEBI:] synonym: "acetylcholine receptor antagonist" RELATED [IUPHAR:] synonym: "cholinergic-blocking agents" RELATED [ChEBI:] synonym: "agent anticholinergique" RELATED [ChEBI:] synonym: "Anticholinergikum" RELATED [ChEBI:] synonym: "anticholinergics" RELATED [ChEBI:] synonym: "acetylcholine antagonists" RELATED [ChEBI:] synonym: "anticholinergic agents" RELATED [ChEBI:] is_a: CHEBI:38323 [Term] id: CHEBI:48876 name: muscarinic antagonist def: "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists." [] synonym: "agentes antimuscarinicos" RELATED [ChEBI:] synonym: "agente antimuscarinico" RELATED [ChEBI:] synonym: "agents antimuscariniques" RELATED [ChEBI:] synonym: "muscarinic acetylcholine receptor antagonist" RELATED [ChEBI:] synonym: "Antimuskarinika" RELATED [ChEBI:] synonym: "muscarinic antagonists" RELATED [ChEBI:] synonym: "antimuscarinic agents" RELATED [ChEBI:] synonym: "antimuscarinicos" RELATED [ChEBI:] synonym: "Antimuskarinikum" RELATED [ChEBI:] is_a: CHEBI:48873 [Term] id: CHEBI:48878 name: nicotinic antagonist is_a: CHEBI:48873 [Term] id: CHEBI:50370 name: parasympatholytic is_a: CHEBI:48873 [Term] id: CHEBI:48278 name: serotonergic drug synonym: "serotonin drugs" RELATED [ChEBI:] synonym: "serotonergic agents" RELATED [ChEBI:] synonym: "serotonergic drugs" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:35941 name: serotonergic agonist def: "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders." [] synonym: "5-hydroxytryptamine agonist" RELATED [ChEBI:] synonym: "5-HT agonist" RELATED [ChEBI:] synonym: "serotonergic agonists" RELATED [ChEBI:] synonym: "serotonin agonists" RELATED [ChEBI:] synonym: "serotonin agonist" RELATED [ChEBI:] is_a: CHEBI:48278 [Term] id: CHEBI:48279 name: serotonergic antagonist def: "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists." [] synonym: "5-hydroxytryptamine antagonists" RELATED [ChEBI:] synonym: "5-HT antagonists" RELATED [ChEBI:] synonym: "antiserotonergic agents" RELATED [ChEBI:] synonym: "serotonin antagonists" RELATED [ChEBI:] synonym: "serotonin blockaders" RELATED [ChEBI:] is_a: CHEBI:48278 [Term] id: CHEBI:50949 name: serotonin uptake inhibitor def: "A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent." [] synonym: "SSRI" RELATED [ChEBI:] synonym: "serotonin reuptake inhibitor" RELATED [ChEBI:] xref: Wikipedia:Selective_serotonin_reuptake_inhibitor "Wikipedia" is_a: CHEBI:48278 [Term] id: CHEBI:48560 name: dopaminergic agent def: "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons." [] synonym: "dopamine agents" RELATED [ChEBI:] synonym: "dopaminergic agents" RELATED [ChEBI:] synonym: "dopamine drug" RELATED [ChEBI:] synonym: "dopamine drugs" RELATED [ChEBI:] synonym: "dopamine agent" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:48561 name: dopaminergic antagonist def: "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists." [] synonym: "dopamine receptor antagonist" RELATED [ChEBI:] synonym: "dopamine blocker" RELATED [ChEBI:] synonym: "dopaminergic antagonists" RELATED [ChEBI:] synonym: "dopamine antagonist" RELATED [ChEBI:] is_a: CHEBI:48560 [Term] id: CHEBI:51039 name: dopamine uptake inhibitor def: "A dopaminergic agent that blocks the transport of dopamine into axon terminals or into storage vesicles within terminals. Most of the adrenergic uptake inhibitors also inhibit dopamine uptake." [] synonym: "dopamine reuptake inhibitor" RELATED [ChEBI:] synonym: "dopamine uptake inhibitors" RELATED [ChEBI:] synonym: "dopamine reuptake inhibitors" RELATED [ChEBI:] synonym: "DRI" RELATED [ChEBI:] synonym: "DARI" RELATED [ChEBI:] xref: Wikipedia:Dopamine_uptake_inhibitor "Wikipedia" is_a: CHEBI:48560 [Term] id: CHEBI:51065 name: dopamine agonist def: "A drug that binds to and activates dopamine receptors." [] synonym: "Dopamine receptor agonist" RELATED [ChEBI:] synonym: "Agonista dopaminergico" RELATED [ChEBI:] synonym: "Dopaminergic agonist" RELATED [ChEBI:] is_a: CHEBI:48560 [Term] id: CHEBI:50103 name: excitatory amino acid agonist def: "An agent that binds to and activates excitatory amino acid receptors." [] synonym: "excitatory amino acid agonists" RELATED [ChEBI:] synonym: "excitatory amino acid receptor agonist" RELATED [ChEBI:] synonym: "excitatory amino acid receptor agonists" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:64571 name: NMDA receptor agonist def: "An excitatory amino acid agonist which binds to NMDA receptors and triggers a response." [] synonym: "NMDAR agonist" RELATED [ChEBI:] synonym: "N-methyl-D-aspartate receptor agonist" RELATED [ChEBI:] synonym: "NMDA receptor agonists" RELATED [ChEBI:] synonym: "N-methyl-D-aspartate receptor agonists" RELATED [ChEBI:] synonym: "NMDAR agonists" RELATED [ChEBI:] is_a: CHEBI:50103 [Term] id: CHEBI:51068 name: miotic def: "Aa agent causing contraction of the pupil of the eye. Because the size of the pupil is under the antagonistic control of the sympathetic and parasympathetic systems, drugs affecting either system can cause miosis. Drugs that mimic or potentiate the parasympathetic input to the circular constrictor muscle and drugs that inhibit sympathetic input to the radial dilator muscle tend to contract the pupils." [] synonym: "miotics" RELATED [ChEBI:] synonym: "Miotico" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:51374 name: GABA agent def: "A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems." [] is_a: CHEBI:35942 [Term] id: CHEBI:51373 name: GABA agonist def: "A drug that binds to and activates gamma-aminobutyric acid receptors." [] is_a: CHEBI:51374 [Term] id: CHEBI:53353 name: GHB receptor agonist def: "A drug that binds to and activates gamma-hydroxybutyric acid receptors." [] synonym: "GHB receptor agonists" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:60598 name: opioid agent def: "Any agent that acts on an opioid receptor or affects the life cycle of an opioid transmitter." [] synonym: "opioid agents" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:60599 name: mu-opioid agent def: "Any agent that acts on a mu-opioid receptor." [] synonym: "mu-opioid agents" RELATED [ChEBI:] is_a: CHEBI:60598 [Term] id: CHEBI:55322 name: mu-opioid receptor agonist alt_id: CHEBI:50136 def: "A compound that exhibits agonist activity at the mu-opioid receptor." [] synonym: "mu-opioid receptor agonists" RELATED [ChEBI:] synonym: "mu-opioid agonists" RELATED [ChEBI:] synonym: "mu opioid agonist" RELATED [ChEBI:] is_a: CHEBI:60599 is_a: CHEBI:60606 [Term] id: CHEBI:50137 name: mu-opioid receptor antagonist is_a: CHEBI:60599 is_a: CHEBI:60605 [Term] id: CHEBI:60601 name: delta-opioid agent def: "Any agent that acts on a delta-opioid receptor." [] synonym: "delta-opioid agents" RELATED [ChEBI:] is_a: CHEBI:60598 [Term] id: CHEBI:59283 name: delta-opioid receptor antagonist def: "A compound that exhibits antagonist activity at the delta-opioid receptor." [] synonym: "delta-opioid antagonist" RELATED [ChEBI:] synonym: "delta-opioid antagonists" RELATED [ChEBI:] is_a: CHEBI:60601 is_a: CHEBI:60605 [Term] id: CHEBI:64054 name: delta-opioid receptor agonist is_a: CHEBI:60606 is_a: CHEBI:60601 [Term] id: CHEBI:60603 name: kappa-opioid agent def: "Any agent that acts on a kappa-opioid receptor." [] synonym: "kappa-opioid agents" RELATED [ChEBI:] is_a: CHEBI:60598 [Term] id: CHEBI:59282 name: kappa-opioid receptor agonist def: "A compound that exhibits agonist activity at the kappa-opioid receptor." [] synonym: "kappa-opioid receptor agonists" RELATED [ChEBI:] synonym: "kappa-opioid agonist" RELATED [ChEBI:] is_a: CHEBI:60603 is_a: CHEBI:60606 [Term] id: CHEBI:60605 name: opioid receptor antagonist def: "An agent that binds to but does not activate an opioid receptor thereby blocking the actions of endogenous or exogenous opioid receptor agonists." [] synonym: "opioid antagonist" RELATED [ChEBI:] is_a: CHEBI:60598 is_a: CHEBI:48706 [Term] id: CHEBI:60606 name: opioid receptor agonist def: "An agent that selectively binds to and activates an opioid receptor." [] synonym: "opioid agonist" RELATED [ChEBI:] synonym: "opioid receptor agonists" RELATED [ChEBI:] is_a: CHEBI:60598 is_a: CHEBI:48705 [Term] id: CHEBI:48705 name: agonist def: "Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own." [] synonym: "agonista" RELATED [ChEBI:] synonym: "agonists" RELATED [ChEBI:] synonym: "agonist" EXACT IUPAC_NAME [IUPAC:] synonym: "agoniste" RELATED [ChEBI:] is_a: CHEBI:52210 [Term] id: CHEBI:50741 name: retinoic acid receptor alpha/beta agonist is_a: CHEBI:48705 [Term] id: CHEBI:51060 name: hormone agonist def: "A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] is_a: CHEBI:48705 is_a: CHEBI:51061 [Term] id: CHEBI:59727 name: vasopressin receptor agonist def: "Any drug which binds to vasopressin receptors and triggers a response." [] synonym: "arginine vasopressin receptor agonist" RELATED [ChEBI:] synonym: "antidiuretic hormone agonists" RELATED [ChEBI:] synonym: "vasopressin receptor agonists" RELATED [ChEBI:] synonym: "arginine vasopressin receptor agonists" RELATED [ChEBI:] synonym: "argipressin receptor agonist" RELATED [ChEBI:] synonym: "argipressin receptor agonists" RELATED [ChEBI:] synonym: "antidiuretic hormone agonist" RELATED [ChEBI:] is_a: CHEBI:51060 [Term] id: CHEBI:63533 name: gonadotropin releasing hormone agonist def: "Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response." [] synonym: "gonadotropin releasing hormone agonists" RELATED [ChEBI:] synonym: "GnRH-A" RELATED [ChEBI:] synonym: "GnRH agonist" RELATED [ChEBI:] synonym: "gonadotrophin releasing hormone agonists" RELATED [ChEBI:] synonym: "gonadotrophin releasing hormone agonist" RELATED [ChEBI:] synonym: "GnRH agonists" RELATED [ChEBI:] xref: Wikipedia:Gonadotropin-releasing_hormone_agonist "Wikipedia" is_a: CHEBI:51060 [Term] id: CHEBI:53142 name: P2Y2 receptor agonist def: "A compound that exhibits agonist activity at the P2Y2 receptor." [] synonym: "P2Y2 receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:61966 name: metabotropic glutamate receptor agonist def: "An agonist that selectively binds to and activates a metabotropic glutamate receptor." [] synonym: "mGluRs agonist" RELATED [ChEBI:] synonym: "metabotropic glutamate receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:62873 name: odorant receptor agonist def: "An agonist that selectively binds to and activates an odorant receptor." [] is_a: CHEBI:48705 [Term] id: CHEBI:63114 name: sphingosine-1-phosphate receptor agonist def: "An agonist that selectively binds to and activates a sphingosine-1-phosphate receptor." [] synonym: "SIP agonist" RELATED [ChEBI:] synonym: "SIP agonists" RELATED [ChEBI:] synonym: "sphingosine-1-phosphate receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:63172 name: S1P receptor agonist def: "An agonist that binds to and activates sphingosine 1-phosphate receptors." [] synonym: "sphingosine 1-phosphate receptor agonists" RELATED [ChEBI:] synonym: "S1P receptor agonists" RELATED [ChEBI:] synonym: "EDG receptor agonist" RELATED [ChEBI:] synonym: "sphingosine 1-phosphate receptor agonist" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:63562 name: glucocorticoid receptor agonist def: "An agonist that selectively binds to and activates a glucocorticoid receptor." [] synonym: "glucocorticoid receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:63794 name: retinoid X receptor agonist def: "An agonist that selectively binds to and activates a retinoid X receptor receptor." [] synonym: "retinoid X receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:63951 name: estrogen receptor agonist def: "An agonist at the estrogen receptor." [] synonym: "estrogen receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:64102 name: AMPA receptor agonist def: "An agonist that selectively binds to and activates AMPA receptors." [] synonym: "quisqualate receptor agonist" RELATED [ChEBI:] synonym: "alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptor agonist" RELATED [ChEBI:] synonym: "AMPAR agonist" RELATED [ChEBI:] synonym: "AMPA receptor agonists" RELATED [ChEBI:] xref: Wikipedia:AMPA_receptor "Wikipedia" is_a: CHEBI:48705 [Term] id: CHEBI:64106 name: protein kinase agonist def: "An agonist that selectively binds to and activates a protein kinase receptor." [] synonym: "protein kinase agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:64105 name: protein kinase G agonist def: "An agonist that selectively binds to and activates a protein kinase G receptor." [] synonym: "protein kinase G agonists" RELATED [ChEBI:] is_a: CHEBI:64106 [Term] id: CHEBI:64018 name: protein kinase C agonist def: "An agonist that selectively binds to and activates a protein kinase C receptor" [] synonym: "protein kinase C agonists" RELATED [ChEBI:] is_a: CHEBI:64106 [Term] id: CHEBI:64338 name: K-ATP channel agonist def: "A compound which acts as an agonist at the ATP-sensitive K+ channel." [] synonym: "K(ATP) channel agonists" RELATED [ChEBI:] synonym: "ATP-sensitive K+ channel agonist" RELATED [ChEBI:] synonym: "ATP-sensitive K(+) channel agonist" RELATED [ChEBI:] synonym: "ATP-sensitive K+ channel opener" RELATED [ChEBI:] synonym: "ATP-sensitive K+ channel agonists" RELATED [ChEBI:] synonym: "K-ATP channel agonists" RELATED [ChEBI:] synonym: "K(ATP) channel agonist" RELATED [ChEBI:] synonym: "ATP-sensitive K+ channel openers" RELATED [ChEBI:] synonym: "ATP-sensitive K(+) channel agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:64589 name: glycine receptor agonist def: "An agonist that binds to and activates glycine receptors" [] synonym: "glycine receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:65057 name: adenosine A1 receptor agonist def: "An agonist at the A1 receptor." [] synonym: "adenosine A1 receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 [Term] id: CHEBI:48706 name: antagonist def: "Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances." [] synonym: "antagoniste" RELATED [ChEBI:] synonym: "antagonists" RELATED [ChEBI:] synonym: "antagonist" EXACT IUPAC_NAME [IUPAC:] synonym: "antagonista" RELATED [ChEBI:] is_a: CHEBI:52210 [Term] id: CHEBI:50433 name: platelet glycoprotein-IIb/IIIa receptor antagonist def: "Antagonist of platelet surface glycoprotein-IIb/IIIa which has a key role in hemostasis and thrombosis such as platelet adhesion and aggregation." [] synonym: "platelet glycoprotein-IIb/IIIa receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 is_a: CHEBI:50427 [Term] id: CHEBI:49020 name: hormone antagonist def: "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] synonym: "hormone antagonists" RELATED [ChEBI:] is_a: CHEBI:51061 is_a: CHEBI:48706 [Term] id: CHEBI:35497 name: androgen antagonist def: "A compound which inhibits or antagonises the biosynthesis or actions of androgens." [] synonym: "antiandrogen" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:49023 name: prostaglandin antagonist def: "A compound that inhibits the action of prostaglandins." [] synonym: "prostaglandin inhibitor" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:49159 name: leukotriene antagonist def: "A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level." [] synonym: "leukotriene receptor antagonist" RELATED [ChEBI:] synonym: "leukotriene receptor antagonists" RELATED [ChEBI:] synonym: "leukotriene antagonists" RELATED [ChEBI:] synonym: "LTRA" RELATED [DrugBank:] is_a: CHEBI:49020 [Term] id: CHEBI:50671 name: antithyroid drug def: "A drug used to treat hyperthyroidism by reducing the excessive production of thyroid hormones." [] synonym: "antithyroid agents" RELATED [ChEBI:] synonym: "antithyroid drugs" RELATED [ChEBI:] synonym: "antithyroid agent" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:50827 name: antiparathyroid drug def: "A drug used to treat hyperparathyroidism by reducing the excessive production of parathyroid hormones." [] synonym: "antiparathyroid agents" RELATED [ChEBI:] synonym: "antiparathyroid agent" RELATED [ChEBI:] synonym: "antiparathyroid drugs" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:50837 name: estrogen antagonist def: "A compound which inhibits or antagonises the biosynthesis or actions of estrogens." [] synonym: "oestrogen antagonist" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:50843 name: antimineralocorticoid def: "A compound which inhibits or antagonizes the biosynthesis or actions of mineralocorticoids, a class of steroid hormones characterised by their similarity to aldosterone and their influence on salt and water balance." [] is_a: CHEBI:49020 [Term] id: CHEBI:50844 name: aldosterone antagonist is_a: CHEBI:50843 [Term] id: CHEBI:51451 name: endothelin receptor antagonist def: "A hormone antagonist that blocks endothelin receptors." [] synonym: "ERA" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:51452 name: endothelin A receptor antagonist def: "A endothelin receptor antagonist is a drug which selectively blocks endothelin A receptors." [] is_a: CHEBI:51451 [Term] id: CHEBI:59229 name: GnRH antagonist def: "A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH)." [] synonym: "gonadotrophin-releasing hormone antagonists" RELATED [ChEBI:] synonym: "GnRH antagonists" RELATED [ChEBI:] synonym: "gonadotrophin-releasing hormone antagonist" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:59680 name: vasopressin receptor antagonist def: "Any drug which blocks vasopressin receptors." [] synonym: "vasopressin receptor antagonists" RELATED [ChEBI:] synonym: "arginine vasopressin receptor antagonists" RELATED [ChEBI:] synonym: "antidiuretic hormone inhibitors" RELATED [ChEBI:] synonym: "argipressin receptor antagonist" RELATED [ChEBI:] synonym: "arginine vasopressin receptor antagonist" RELATED [ChEBI:] synonym: "antidiuretic hormone inhibitor" RELATED [ChEBI:] synonym: "argipressin receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:60649 name: glucagon receptor antagonist def: "An agent which blocks glucagon receptors." [] synonym: "glucagon receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:61016 name: angiotensin receptor antagonist def: "A hormone antagonist that blocks angiotensin receptors." [] synonym: "angiotensin receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:53121 name: adenosine A2A receptor antagonist def: "An antagonist at the A2A receptor." [] synonym: "adenosine A2A receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:55347 name: vitamin K antagonist def: "A class of anticoagulants which act by inhibiting the action of vitamin K." [] synonym: "vitamin K antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:55350 name: neurokinin-1 receptor antagonist def: "An antagonist at the neurokinin-1 receptor." [] synonym: "neurokinin-1 receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:55351 name: substance P receptor antagonist def: "An antagonist at the substance P receptor." [] synonym: "substance P receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:50792 name: estrogen receptor antagonist def: "An antagonist at the estrogen receptor." [] synonym: "estrogen receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:23888 is_a: CHEBI:48706 [Term] id: CHEBI:60643 name: N-methyl-D-aspartate receptor antagonist def: "Any chemical substance that acts as an antagonist at the N-methyl-D-aspartate receptor." [] synonym: "N-methyl-D-aspartate receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:60798 name: excitatory amino acid antagonist def: "Any substance which inhibits the action of receptors for excitatory amino acids." [] synonym: "excitatory amino acid antagonists" RELATED [ChEBI:] synonym: "excitatory amino acid receptor antagonist" RELATED [ChEBI:] synonym: "EAA receptor antagonists" RELATED [ChEBI:] synonym: "excitatory amino acid receptor antagonists" RELATED [ChEBI:] synonym: "EAA receptor antagonist" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:60797 name: NMDA receptor antagonist def: "Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs." [] synonym: "NMDA receptor antagonists" RELATED [ChEBI:] synonym: "N-methyl-D-aspartate receptor antagonist" RELATED [ChEBI:] synonym: "NMDAR antagonists" RELATED [ChEBI:] synonym: "NMDAR antagonist" RELATED [ChEBI:] synonym: "N-methyl-D-aspartate receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:60798 [Term] id: CHEBI:62754 name: glycine receptor antagonist is_a: CHEBI:48706 [Term] id: CHEBI:63457 name: fibroblast growth factor receptor antagonist def: "An antagonist at the fibroblast growth factor receptor." [] synonym: "fibroblast growth factor receptor inhibitor" RELATED [ChEBI:] synonym: "FGFR inhibitors" RELATED [ChEBI:] synonym: "fibroblast growth factor receptor inhibitors" RELATED [ChEBI:] synonym: "FGFR inhibitor" RELATED [ChEBI:] synonym: "fibroblast growth factor receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:63673 name: chemokine receptor 5 antagonist def: "An antogonist that blocks chemokine receptor 5 (CCR5)." [] synonym: "chemokine receptor 5 antagonists" RELATED [ChEBI:] synonym: "CCR-5 antagonist" RELATED [ChEBI:] synonym: "CCR5 antagonist" RELATED [ChEBI:] synonym: "CCR-5 antagonists" RELATED [ChEBI:] synonym: "CCR5 antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:63936 name: alpha1B-adrenoceptor antagonist def: "An antagonist at the alpha1B-adrenoceptor." [] synonym: "alpha1B-adrenoceptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:63957 name: adenosine A1 receptor antagonist def: "An antagonist at the A1 receptor." [] synonym: "adenosine A1 receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:63963 name: metabotropic glutamate receptor antagonist def: "An antagonist at the metabotropic glutamate receptor." [] synonym: "metabotropic glutamate receptor antagonists" RELATED [ChEBI:] synonym: "mGluR antagonists" RELATED [ChEBI:] synonym: "mGluR antagonist" RELATED [ChEBI:] is_a: CHEBI:48706 [Term] id: CHEBI:60832 name: tubulin modulator def: "Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules." [] synonym: "tubulin modulators" RELATED [ChEBI:] is_a: CHEBI:52210 [Term] id: CHEBI:61950 name: microtubule-stabilising agent def: "Any substance that interacts with tubulin to promote polymerisation of microtubules." [] synonym: "microtubule stabilising role" RELATED [ChEBI:] synonym: "microtubule stabilising agent" RELATED [ChEBI:] synonym: "microtubule-stabilising agents" RELATED [ChEBI:] synonym: "microtubule-stabilizing agent" RELATED [ChEBI:] synonym: "microtubule stabilizing agents" RELATED [ChEBI:] synonym: "microtubule stabilizing agent" RELATED [ChEBI:] synonym: "microtubule stabilizing role" RELATED [SUBMITTER:] xref: CiteXplore:11470606 "PubMed citation" is_a: CHEBI:60832 [Term] id: CHEBI:61951 name: microtubule-destabilising agent def: "Any substance that interacts with tubulin to inhibit polymerisation of microtubules." [] synonym: "microtubule-destabilising agents" RELATED [ChEBI:] synonym: "microtubule destabilising agent" RELATED [ChEBI:] synonym: "microtubule destabilizing role" RELATED [SUBMITTER:] synonym: "microtubule-destabilizing agent" RELATED [ChEBI:] synonym: "microtubule-destabilizing agents" RELATED [ChEBI:] synonym: "microtubule destabilising agents" RELATED [ChEBI:] synonym: "microtubule destabilising role" RELATED [ChEBI:] xref: CiteXplore:17099073 "PubMed citation" is_a: CHEBI:60832 is_a: CHEBI:64911 [Term] id: CHEBI:64911 name: antimitotic is_a: CHEBI:52210 [Term] id: CHEBI:52211 name: physiological role is_a: CHEBI:24432 [Term] id: CHEBI:33229 name: vitamin alt_id: CHEBI:10004 alt_id: CHEBI:27305 def: "An organic substance that is distributed in foodstuffs, is distinct from the main organic components of food (protein, carbohydrate and fat) and is needed for the normal nutrition of the organism in question. The term \"vitamines\" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines." [] synonym: "vitamina" RELATED [ChEBI:] synonym: "vitaminas" RELATED [ChEBI:] synonym: "vitaminum" RELATED [ChEBI:] synonym: "vitamines" RELATED [ChEBI:] synonym: "Vitamin" EXACT [ChEBI:] synonym: "vitamine" RELATED [ChEBI:] synonym: "vitamins" RELATED [ChEBI:] is_a: CHEBI:52211 [Term] id: CHEBI:33290 name: food def: "Any material that can be ingested by an organism." [] relationship: has_part CHEBI:33284 relationship: has_part CHEBI:33229 is_a: CHEBI:52211 [Term] id: CHEBI:24020 name: fat-soluble vitamin synonym: "fettloesliche Vitamine" RELATED [ChEBI:] synonym: "fat-soluble vitamins" RELATED [ChEBI:] is_a: CHEBI:33229 [Term] id: CHEBI:27314 name: water-soluble vitamin synonym: "water-soluble vitamins" RELATED [ChEBI:] synonym: "wasserloesliche Vitamine" RELATED [ChEBI:] is_a: CHEBI:33229 [Term] id: CHEBI:21241 name: vitamin C synonym: "vitaminum C" RELATED [ChEBI:] synonym: "Vitamin C" EXACT [ChEBI:] synonym: "vitamine C" RELATED [ChEBI:] synonym: "vitamina C" RELATED [ChEBI:] xref: CiteXplore:21885436 "PubMed citation" is_a: CHEBI:27314 [Term] id: CHEBI:33284 name: nutrient def: "A nutrient is a chemical element needed by all life forms." [] synonym: "nutrients" RELATED [ChEBI:] is_a: CHEBI:52211 [Term] id: CHEBI:27027 name: micronutrient is_a: CHEBI:33284 [Term] id: CHEBI:33937 name: macronutrient is_a: CHEBI:33284 [Term] id: CHEBI:52290 name: mitogen def: "A chemical substance that encourages a cell to commence cell division, triggering mitosis." [] is_a: CHEBI:24432 [Term] id: CHEBI:53000 name: epitope def: "The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds." [] synonym: "epitope function" RELATED [ChEBI:] synonym: "antigenic determinant" RELATED [ChEBI:] synonym: "epitope role" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:53337 name: tissue adhesive def: "A substance used to cause adherence of tissue to tissue or tissue to non-tissue surfaces, as for prostheses." [] synonym: "tissue adhesives" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:59132 name: antigen def: "Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC)." [] synonym: "antigens" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:59544 name: phosphoantigen is_a: CHEBI:59132 [Term] id: CHEBI:60816 name: immunogen def: "A type of antigen capable on its own of inducing an immune response." [] xref: CiteXplore:19328011 "PubMed citation" xref: CiteXplore:19397283 "PubMed citation" xref: CiteXplore:19152635 "PubMed citation" is_a: CHEBI:59132 [Term] id: CHEBI:59174 name: hapten def: "Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals." [] synonym: "haptens" RELATED [ChEBI:] xref: CiteXplore:17986299 "PubMed citation" xref: CiteXplore:19101624 "PubMed citation" xref: CiteXplore:17875790 "PubMed citation" xref: CiteXplore:291959 "PubMed citation" xref: CiteXplore:3782019 "PubMed citation" is_a: CHEBI:24432 [Term] id: CHEBI:60218 name: mimotope def: "Any macromolecule whose structure mimics that of an epitope. When applied to immunisation, a mimotope induces the desired antibody specificities exclusively based on the principle of molecular mimicry." [] synonym: "mimetope" RELATED [ChEBI:] synonym: "epitope mimic" RELATED [ChEBI:] synonym: "mimotope role" RELATED [ChEBI:] synonym: "mimeotope role" RELATED [ChEBI:] synonym: "mimotope function" RELATED [ChEBI:] synonym: "antigenic determinant mimic" RELATED [ChEBI:] synonym: "mimeotope function" RELATED [ChEBI:] synonym: "mimeotope" RELATED [ChEBI:] xref: CiteXplore:19344285 "PubMed citation" xref: CiteXplore:18228183 "PubMed citation" xref: CiteXplore:17825923 "PubMed citation" is_a: CHEBI:24432 [Term] id: CHEBI:63923 name: sclerotherapy agent def: "A sclerotherapy agent is used to treat blood vessels or blood vessel malformations (vascular malformations) and also those of the lymphatic system by injection into the vessels, which makes them shrink." [] synonym: "sclerotherapy agents" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:64088 name: incretin mimetic def: "Any compound that mimics the action of incretins, gastrointestinal hormones that cause an increase in the amount of insulin released from the beta cells of the islets of Langerhans after eating, even before blood glucose levels become elevated." [] synonym: "incretin mimetics" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:64909 name: poison is_a: CHEBI:24432 [Term] id: CHEBI:50911 name: neurotoxin def: "A poison that interferes with the functions of the nervous system." [] synonym: "nerve poisons" RELATED [ChEBI:] synonym: "neurotoxins" RELATED [ChEBI:] synonym: "nerve poison" RELATED [ChEBI:] xref: Wikipedia:Neurotoxin "Wikipedia" is_a: CHEBI:64909 [Term] id: CHEBI:61015 name: nephrotoxin def: "A poison that interferes with the function of the kidneys." [] synonym: "nephrotoxins" RELATED [ChEBI:] is_a: CHEBI:64909 [Term] id: CHEBI:33232 name: application def: "Intended use of the molecular entity or part thereof by humans." [] is_a: CHEBI:50906 [Term] id: CHEBI:25944 name: pesticide def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] synonym: "Pestizide" RELATED [ChEBI:] synonym: "pesticides" RELATED [ChEBI:] synonym: "Pestizid" RELATED [ChEBI:] synonym: "pesticide" EXACT IUPAC_NAME [IUPAC:] xref: Wikipedia:Pesticide "Wikipedia" is_a: CHEBI:33232 [Term] id: CHEBI:22153 name: acaricide def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] synonym: "Akarizid" RELATED [ChEBI:] synonym: "acaricides" RELATED [ChEBI:] synonym: "miticide" RELATED [ChEBI:] synonym: "Akarizide" RELATED [ChEBI:] xref: Wikipedia:Acaricide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:36053 name: acaricide drug def: "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks)." [] synonym: "acaricide drugs" RELATED [ChEBI:] xref: Wikipedia:Acaricide "Wikipedia" is_a: CHEBI:35442 is_a: CHEBI:22153 [Term] id: CHEBI:39259 name: pyrethroid ester acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39301 name: sulfite ester acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39318 name: tetrazine acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39369 name: pyrethroid ether acaricide synonym: "pyrethroid ether acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 [Term] id: CHEBI:39412 name: bridged diphenyl acaricide synonym: "bridged diphenyl acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 [Term] id: CHEBI:23092 name: chemosterilant def: "A substance intended to sterilize any organism." [] synonym: "chemosterilants" RELATED [ChEBI:] xref: Wikipedia:Chemosterilant "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:24527 name: herbicide def: "A substance used to destroy plant pests." [] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI:] synonym: "herbicides" RELATED [ChEBI:] synonym: "Herbizid" RELATED [ChEBI:] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI:] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI:] xref: Wikipedia:Herbicide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:23582 name: defoliant def: "A herbicide which when sprayed or dusted on plants causes its leaves to fall off." [] synonym: "Defoliationsmittel" RELATED [ChEBI:] synonym: "Entlaubungsmittel" RELATED [ChEBI:] synonym: "defoliants" RELATED [ChEBI:] is_a: CHEBI:24527 [Term] id: CHEBI:60575 name: phenoxy herbicide def: "Any member of the class of herbicides whose members contain a phenoxy or substituted phenoxy group." [] synonym: "phenoxy herbicides" RELATED [ChEBI:] is_a: CHEBI:24527 [Term] id: CHEBI:60576 name: phenoxyacetic herbicide def: "Phenoxy herbicides whose members contain a (substituted) phenoxyacetic acid substructure, including salts and esters of (substituted) phenoxyacetic acid." [] synonym: "phenoxyacetic herbicides" RELATED [ChEBI:] is_a: CHEBI:60575 [Term] id: CHEBI:24852 name: insecticide def: "A substance used to destroy pests of the class Insecta." [] synonym: "insecticides" RELATED [ChEBI:] xref: Wikipedia:Insecticide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:22917 name: phytogenic insecticide def: "An insecticide compound naturally occurring in plants." [] synonym: "botanical insecticides" RELATED [ChEBI:] synonym: "phytogenic insecticides" RELATED [ChEBI:] synonym: "botanical insecticide" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:38060 name: triazine insecticide is_a: CHEBI:24852 [Term] id: CHEBI:38577 name: triazole insecticide is_a: CHEBI:24852 [Term] id: CHEBI:38706 name: pediculicide def: "Substance used to treat lice (genus Pediculus) infestation." [] synonym: "pediculicides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:39277 name: fumigant insecticide is_a: CHEBI:39276 is_a: CHEBI:24852 [Term] id: CHEBI:39415 name: dinitrophenol insecticide synonym: "dinitrophenol insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:25491 name: nematicide def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] synonym: "nematicides" RELATED [ChEBI:] synonym: "nematocide" RELATED [ChEBI:] xref: Wikipedia:Nematicide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:35444 name: antinematodal drug def: "A substance used in the treatment or control of nematode infestations." [] synonym: "antinematodal agent" RELATED [ChEBI:] synonym: "antinematodal drugs" RELATED [ChEBI:] synonym: "antinematodals" RELATED [ChEBI:] is_a: CHEBI:35443 is_a: CHEBI:25491 [Term] id: CHEBI:25943 name: pesticide synergist def: "A substance that increases the efficacy of a pesticide." [] synonym: "pesticide synergists" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:33288 name: rodenticide def: "A substance used to destroy rodent pests." [] synonym: "rodenticides" RELATED [ChEBI:] xref: Wikipedia:Rodenticide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:33289 name: avicide def: "A substance used to destroy bird pests (class Aves)." [] synonym: "avicides" RELATED [ChEBI:] xref: Wikipedia:Avicide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:33904 name: molluscicide def: "A substance used to destroy pests of the phylum Mollusca." [] synonym: "molluscicides" RELATED [ChEBI:] xref: Wikipedia:Molluscicide "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:22583 name: antifeedant def: "A substance that prevents pests from feeding." [] synonym: "antifeedants" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:39276 name: fumigant def: "A volatile or volatilizable chemical compound utilized for control of pests in buildings, soil, grain, as well as during processing of goods to be imported or exported to prevent transfer of exotic organisms." [] synonym: "fumigant pesticide" RELATED [ChEBI:] synonym: "fumigants" RELATED [ChEBI:] xref: Wikipedia:Fumigation "Wikipedia" is_a: CHEBI:25944 [Term] id: CHEBI:51076 name: antifouling biocide def: "A compound that inhibits the growth of marine organisms." [] synonym: "Marine pesticide" RELATED [ChEBI:] synonym: "Antifouling agent" RELATED [ChEBI:] synonym: "Antifoulant" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:27780 name: detergent alt_id: CHEBI:23648 alt_id: CHEBI:4456 def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." [] synonym: "detergent" EXACT IUPAC_NAME [IUPAC:] synonym: "Detergents" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01689 "KEGG COMPOUND" is_a: CHEBI:33232 is_a: CHEBI:35195 [Term] id: CHEBI:33286 name: agrochemical def: "An agrochemical is a substance that is used in agriculture or horticulture." [] synonym: "agrichemical" RELATED [ChEBI:] synonym: "agrochemicals" RELATED [ChEBI:] synonym: "agrichemicals" RELATED [ChEBI:] synonym: "agricultural chemicals" RELATED [ChEBI:] xref: Wikipedia:Agrochemical "Wikipedia" is_a: CHEBI:33232 [Term] id: CHEBI:33287 name: fertilizer def: "A fertilizer is any substance that is added to soil or water to assist the growth of plants." [] synonym: "fertiliser" RELATED [ChEBI:] synonym: "fertilizers" RELATED [ChEBI:] is_a: CHEBI:33286 [Term] id: CHEBI:33292 name: fuel def: "An energy-rich substance that can be transformed with release of usable energy." [] is_a: CHEBI:33232 [Term] id: CHEBI:35230 name: fossil fuel def: "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth." [] synonym: "fossil fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 [Term] id: CHEBI:35231 name: nuclear fuel def: "Material containing fissile nuclides, which when placed in a reactor, enables a chain reaction to be achieved." [] synonym: "nuclear fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 [Term] id: CHEBI:52217 name: pharmaceutical alt_id: CHEBI:33294 alt_id: CHEBI:33293 def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." [] synonym: "pharmaceuticals" RELATED [ChEBI:] synonym: "farmaco" RELATED [ChEBI:] synonym: "medicament" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:60809 name: adjuvant def: "Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself." [] synonym: "adjuvants" RELATED [ChEBI:] is_a: CHEBI:52217 [Term] id: CHEBI:60807 name: anaesthesia adjuvant def: "Any substance that possesses little anaesthetic effect by itself, but which enhances or potentiates the anaesthetic action of other drugs when given at the same time." [] synonym: "anaesthesia adjuvants" RELATED [ChEBI:] synonym: "anaesthestic adjuvants" RELATED [ChEBI:] synonym: "anaesthestic adjuvant" RELATED [ChEBI:] is_a: CHEBI:60809 [Term] id: CHEBI:23888 name: drug def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] synonym: "drugs" RELATED [ChEBI:] synonym: "medicine" RELATED [ChEBI:] is_a: CHEBI:52217 [Term] id: CHEBI:35441 name: antiinfective drug def: "A substance used in the prophylaxis or therapy of infectious diseases." [] synonym: "antiinfective agent" RELATED [ChEBI:] synonym: "antiinfective agents" RELATED [ChEBI:] synonym: "anti-infective drugs" RELATED [ChEBI:] synonym: "anti-infective agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35442 name: antiparasitic drug def: "A drug used to treat or prevent parasitic infections." [] synonym: "parasiticides" RELATED [ChEBI:] synonym: "antiparasitics" RELATED [ChEBI:] synonym: "antiparasitic drugs" RELATED [ChEBI:] is_a: CHEBI:35441 [Term] id: CHEBI:35443 name: anthelminthic drug def: "Substance intended to kill parasitic worms (helminths)." [] synonym: "anthelmintic" RELATED [IUPAC:] synonym: "antihelmintico" RELATED [ChEBI:] synonym: "anthelminthic" EXACT IUPAC_NAME [IUPAC:] synonym: "anthelmintics" RELATED [ChEBI:] synonym: "antihelminth" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:35684 name: antiplatyhelmintic drug def: "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals." [] synonym: "antiplatyhelmintic agent" RELATED [ChEBI:] synonym: "antiplatyhelmintic drugs" RELATED [ChEBI:] is_a: CHEBI:35443 [Term] id: CHEBI:38941 name: schistosomicide drug def: "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma." [] synonym: "schistosomicide drugs" RELATED [ChEBI:] synonym: "antischistosomal drug" RELATED [ChEBI:] synonym: "schistosomicides" RELATED [ChEBI:] synonym: "antischistosoma" RELATED [ChEBI:] is_a: CHEBI:35684 [Term] id: CHEBI:35820 name: antiprotozoal drug def: "A drug used to treat or prevent protozoal infections." [] synonym: "antiprotozoal drugs" RELATED [ChEBI:] synonym: "antiprotozoal agent" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:35818 name: coccidiostat def: "An agent useful in the treatment or prevention of coccidiosis in man or animals." [] synonym: "anticoccidial agent" RELATED [ChEBI:] synonym: "coccidiostats" RELATED [ChEBI:] is_a: CHEBI:35820 [Term] id: CHEBI:36335 name: trypanocidal drug def: "A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida." [] synonym: "trypanocidal drugs" RELATED [ChEBI:] synonym: "antitrypanosomal drugs" RELATED [ChEBI:] synonym: "antitrypanosomal drug" RELATED [ChEBI:] synonym: "antitrypanosomal agents" RELATED [ChEBI:] synonym: "trypanocide" RELATED [ChEBI:] synonym: "antitrypanosomal agent" RELATED [ChEBI:] synonym: "trypanosomicidal agents" RELATED [ChEBI:] is_a: CHEBI:35820 [Term] id: CHEBI:38068 name: antimalarial def: "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human." [] synonym: "antimalarials" RELATED [ChEBI:] is_a: CHEBI:35820 is_a: CHEBI:64915 [Term] id: CHEBI:50685 name: antitrichomonal drug def: "A drug used to treat trichomonas infections." [] synonym: "antitrichomonal agent" RELATED [ChEBI:] is_a: CHEBI:35820 [Term] id: CHEBI:64915 name: antiplasmodial drug def: "An antiparasitic drug which is effective against Apicomplexan parasites in the genus Plasmodium. The genus contains over 200 species and includes those responsible for malaria." [] synonym: "antiplasmodial drugs" RELATED [ChEBI:] synonym: "antiplasmodium agents" RELATED [ChEBI:] synonym: "antiplasmodial agents" RELATED [ChEBI:] synonym: "antiplasmodium agent" RELATED [ChEBI:] synonym: "antiplasmodium drug" RELATED [ChEBI:] synonym: "antiplasmodial agent" RELATED [ChEBI:] synonym: "antiplasmodium drugs" RELATED [ChEBI:] is_a: CHEBI:35442 is_a: CHEBI:35820 [Term] id: CHEBI:38956 name: ectoparasiticide synonym: "ectoparasiticides" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:48218 name: antiseptic drug is_a: CHEBI:35441 [Term] id: CHEBI:35470 name: central nervous system drug def: "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system." [] synonym: "CNS agent" RELATED [ChEBI:] synonym: "central nervous system agents" RELATED [ChEBI:] synonym: "CNS drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35337 name: central nervous system stimulant synonym: "analeptics" RELATED [ChEBI:] synonym: "analeptic agent" RELATED [ChEBI:] synonym: "CNS stimulant" RELATED [ChEBI:] synonym: "central nervous system stimulant" EXACT [ChEBI:] synonym: "central stimulant" RELATED [ChEBI:] synonym: "analeptic" RELATED [ChEBI:] synonym: "analeptic drug" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35471 name: psychotropic drug def: "A loosely defined grouping of drugs that have effects on psychological function." [] synonym: "psychotropic drugs" RELATED [ChEBI:] synonym: "psychoactive agent" RELATED [ChEBI:] synonym: "psychopharmaceuticals" RELATED [ChEBI:] synonym: "psychoactive drugs" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35469 name: antidepressant def: "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions." [] synonym: "thymoleptics" RELATED [ChEBI:] synonym: "thymoleptic drugs" RELATED [ChEBI:] synonym: "thymoanaleptics" RELATED [ChEBI:] synonym: "antidepressants" RELATED [ChEBI:] synonym: "antidepressant drugs" RELATED [ChEBI:] is_a: CHEBI:35471 [Term] id: CHEBI:35473 name: tranquilizing drug def: "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour." [] synonym: "tranquilising drug" RELATED [ChEBI:] synonym: "tranquillising agent" RELATED [ChEBI:] synonym: "tranquilizing drugs" RELATED [ChEBI:] synonym: "tranquillizing agents" RELATED [ChEBI:] synonym: "ataractics" RELATED [ChEBI:] is_a: CHEBI:35471 is_a: CHEBI:35488 [Term] id: CHEBI:35474 name: anxiolytic drug def: "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions." [] synonym: "anxiolytic agents" RELATED [ChEBI:] synonym: "minor tranquilizing agents" RELATED [ChEBI:] synonym: "anti-anxiety agents" RELATED [ChEBI:] synonym: "minor tranquilisers" RELATED [ChEBI:] synonym: "anti-anxiety drugs" RELATED [ChEBI:] synonym: "anxiolytics" RELATED [ChEBI:] synonym: "minor tranquilizers" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:35476 name: antipsychotic drug def: "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect." [] synonym: "neuroleptic" RELATED [ChEBI:] synonym: "grosser Tranquilizer" RELATED [ChEBI:] synonym: "antipsychotics" RELATED [ChEBI:] synonym: "antipsychotiques" RELATED [ChEBI:] synonym: "antipsychotic drugs" RELATED [ChEBI:] synonym: "major tranquilizing agents" RELATED [ChEBI:] synonym: "neuroleptic agents" RELATED [ChEBI:] synonym: "neuroleptique" RELATED [ChEBI:] synonym: "Neuroleptikum" RELATED [ChEBI:] synonym: "major tranquilizers" RELATED [ChEBI:] synonym: "neuroleptiques" RELATED [ChEBI:] synonym: "neuroleptics" RELATED [ChEBI:] synonym: "antipsychotic agents" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:37930 name: phenothiazine antipsychotic drug synonym: "phenothiazine antipsychotics" RELATED [ChEBI:] synonym: "phenothiazine neuroleptics" RELATED [ChEBI:] synonym: "phenothiazine antipsychotic drugs" RELATED [ChEBI:] is_a: CHEBI:35476 [Term] id: CHEBI:35477 name: antimanic drug def: "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders." [] synonym: "antimanic drugs" RELATED [ChEBI:] synonym: "antimanics" RELATED [ChEBI:] synonym: "antimanic agent" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:35499 name: hallucinogen def: "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking." [] synonym: "hallucinogenic agents" RELATED [ChEBI:] synonym: "psychedelics" RELATED [ChEBI:] synonym: "hallucinogens" RELATED [ChEBI:] synonym: "psychedelic agents" RELATED [ChEBI:] synonym: "hallucinogenic drugs" RELATED [ChEBI:] is_a: CHEBI:35471 [Term] id: CHEBI:35488 name: central nervous system depressant def: "A loosely defined group of drugs that tend to reduce the activity of the central nervous system." [] synonym: "CNS depressants" RELATED [ChEBI:] synonym: "central nervous system depressants" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35623 name: anticonvulsant def: "A drug used to prevent seizures or reduce their severity." [] synonym: "antiepileptics" RELATED [ChEBI:] synonym: "Antiepileptika" RELATED [ChEBI:] synonym: "antiepileptique" RELATED [ChEBI:] synonym: "Antikonvulsiva" RELATED [ChEBI:] synonym: "antiepileptiques" RELATED [ChEBI:] synonym: "anticonvulsants" RELATED [ChEBI:] synonym: "anticonvulsive agent" RELATED [ChEBI:] synonym: "antiepileptic" RELATED [ChEBI:] synonym: "Antiepileptikum" RELATED [ChEBI:] synonym: "Antikonvulsivum" RELATED [ChEBI:] is_a: CHEBI:35488 [Term] id: CHEBI:35717 name: sedative drug def: "A drug used to induce drowsiness or sleep or to reduce psychological excitement or anxiety." [] synonym: "hypnotics" RELATED [ChEBI:] synonym: "sedatives and hypnotics" RELATED [ChEBI:] synonym: "hypnotics and sedatives" RELATED [ChEBI:] synonym: "sedatives" RELATED [ChEBI:] is_a: CHEBI:35488 [Term] id: CHEBI:35472 name: anti-inflammatory drug def: "A substance that reduces or suppresses inflammation." [] synonym: "antiinflammatory drug" RELATED [ChEBI:] synonym: "antiinflammatory drugs" RELATED [ChEBI:] synonym: "anti-inflammatory drugs" RELATED [ChEBI:] synonym: "antiinflammatory agent" RELATED [ChEBI:] synonym: "antiinflammatory agents" RELATED [ChEBI:] synonym: "anti-inflammatory agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35475 name: non-steroidal anti-inflammatory drug def: "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins." [] synonym: "NSAID" RELATED [ChEBI:] synonym: "non-steroidal anti-inflammatory agent" RELATED [ChEBI:] synonym: "NSAIDs" RELATED [ChEBI:] synonym: "non-steroidal anti-inflammatory drugs" RELATED [ChEBI:] xref: Wikipedia:Non-steroidal_anti-inflammatory_drug "Wikipedia" is_a: CHEBI:35472 is_a: CHEBI:35842 [Term] id: CHEBI:35493 name: antipyretic def: "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever." [] synonym: "anti-pyretic" RELATED [ChEBI:] xref: Wikipedia:Antipyretic "Wikipedia" is_a: CHEBI:23888 [Term] id: CHEBI:35498 name: diuretic def: "An agent that promotes the excretion of urine through its effects on kidney function." [] synonym: "diuretics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50504 name: osmotic diuretic def: "Compound that increase urine volume by increasing the amount of osmotically active solute in the urine. It also increases the osmolarity of plasma." [] is_a: CHEBI:35498 [Term] id: CHEBI:35523 name: bronchodilator agent def: "An agent that causes an increase in the expansion of a bronchus or bronchial tubes." [] synonym: "bronchodilator agents" RELATED [ChEBI:] synonym: "bronchodilator" RELATED [ChEBI:] synonym: "broncholytic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35526 name: hypoglycemic drug def: "A drug which lowers the blood glucose level." [] synonym: "antihyperglycemic" RELATED [ChEBI:] synonym: "antihyperglycemic agent" RELATED [ChEBI:] synonym: "antihyperglycemic drugs" RELATED [ChEBI:] synonym: "antidiabetic" RELATED [ChEBI:] synonym: "antihyperglycemic drug" RELATED [ChEBI:] synonym: "antihyperglycemics" RELATED [ChEBI:] synonym: "hypoglycemic agent" RELATED [ChEBI:] synonym: "antihyperglycemic agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50864 name: insulin-sensitizing drug def: "An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma)." [] synonym: "glitazonas" RELATED [ChEBI:] synonym: "proliferator activated receptor gamma agonists" RELATED [ChEBI:] synonym: "glitazone drug" RELATED [ChEBI:] synonym: "insulin-sensitizing agent" RELATED [ChEBI:] synonym: "insulin-sensitising drug" RELATED [ChEBI:] synonym: "glitazones" RELATED [ChEBI:] synonym: "PPAR-gamma agonists" RELATED [ChEBI:] synonym: "tiazolidinedionas" RELATED [ChEBI:] synonym: "insulin sensitizers" RELATED [ChEBI:] synonym: "thiazolidinediones" RELATED [ChEBI:] synonym: "proliferator activated receptor gamma agonist" RELATED [ChEBI:] synonym: "PPAR-gamma agonist" RELATED [ChEBI:] synonym: "insulin sensitisers" RELATED [ChEBI:] is_a: CHEBI:35526 [Term] id: CHEBI:35554 name: cardiovascular drug def: "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume." [] synonym: "cardiovascular agent" RELATED [ChEBI:] synonym: "cardiovascular drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38070 name: anti-arrhythmia drug def: "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres." [] is_a: CHEBI:35554 [Term] id: CHEBI:38147 name: cardiotonic drug def: "A drug that has a strengthening effect on the heart or that can increase cardiac output." [] synonym: "cardiotonic drugs" RELATED [ChEBI:] is_a: CHEBI:35554 [Term] id: CHEBI:50855 name: antiatherogenic agent is_a: CHEBI:35554 [Term] id: CHEBI:50514 name: vasoconstrictor agent def: "Drug used to cause constriction of the blood vessels." [] is_a: CHEBI:35554 [Term] id: CHEBI:35620 name: vasodilator agent def: "A drug used to cause dilation of the blood vessels." [] synonym: "vasodilator agents" RELATED [ChEBI:] synonym: "vasodilator" RELATED [ChEBI:] is_a: CHEBI:35554 [Term] id: CHEBI:51577 name: partial prostacyclin agonist def: "A compound which binds and activates the prostacyclin receptor IP1, but has only partial efficacy at the receptor relative to a full agonist." [] is_a: CHEBI:50427 is_a: CHEBI:35620 [Term] id: CHEBI:35610 name: antineoplastic agent def: "A substance that inhibits or prevents the proliferation of neoplasms." [] synonym: "antineoplastic agents" RELATED [ChEBI:] synonym: "antineoplastic" RELATED [ChEBI:] synonym: "cytostatic" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35674 name: antihypertensive drug def: "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism." [] synonym: "antihypertensive" RELATED [ChEBI:] synonym: "antihypertensive agent" RELATED [ChEBI:] synonym: "antihypertensive drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35679 name: antilipemic drug def: "A substance used to treat hyperlipidemia (an excess of lipids in the blood)." [] synonym: "antihyperlipidemics" RELATED [ChEBI:] synonym: "hypolipidemic agent" RELATED [ChEBI:] synonym: "antihyperlipidemic drugs" RELATED [ChEBI:] synonym: "antilipemics" RELATED [ChEBI:] synonym: "antihyperlipidemic agents" RELATED [ChEBI:] synonym: "antihyperlipemic" RELATED [ChEBI:] synonym: "hypolipidemic agents" RELATED [ChEBI:] synonym: "antilipemic" RELATED [ChEBI:] synonym: "antihyperlipidemic drug" RELATED [ChEBI:] synonym: "antihyperlipemics" RELATED [ChEBI:] synonym: "antilipemic drugs" RELATED [ChEBI:] synonym: "antihyperlipidemic" RELATED [ChEBI:] synonym: "antihyperlipidemic agent" RELATED [ChEBI:] xref: Wikipedia:Hypolipidemic_agent "Wikipedia" is_a: CHEBI:23888 [Term] id: CHEBI:35821 name: anticholesteremic drug alt_id: CHEBI:64906 def: "A substance used to lower plasma cholesterol levels." [] synonym: "anticholesteremic agent" RELATED [ChEBI:] synonym: "cholesterol inhibitor" RELATED [ChEBI:] synonym: "anticholesteremic drugs" RELATED [ChEBI:] synonym: "antihypercholesterolemic agent" RELATED [ChEBI:] synonym: "anticholesteremic" RELATED [ChEBI:] synonym: "hypocholesteremic agent" RELATED [ChEBI:] synonym: "antihypercholesterolemic" RELATED [ChEBI:] synonym: "antihypercholesterolemic drugs" RELATED [ChEBI:] synonym: "antihypercholesterolemic drug" RELATED [ChEBI:] synonym: "antihypercholesterolemic agents" RELATED [ChEBI:] synonym: "antihypercholesterolemics" RELATED [ChEBI:] is_a: CHEBI:35679 [Term] id: CHEBI:35842 name: antirheumatic drug def: "A drug used to treat rheumatoid arthritis." [] synonym: "antirheumatic drugs" RELATED [ChEBI:] synonym: "anti-rheumatic drugs" RELATED [ChEBI:] synonym: "antirheumatic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35845 name: gout suppressant def: "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout." [] synonym: "gout suppressants" RELATED [ChEBI:] is_a: CHEBI:35842 [Term] id: CHEBI:35841 name: uricosuric drug def: "A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma." [] synonym: "uricosuric drugs" RELATED [ChEBI:] synonym: "uricosuric agent" RELATED [ChEBI:] is_a: CHEBI:35846 is_a: CHEBI:35845 [Term] id: CHEBI:35846 name: renal agent def: "A drug used for its effect on the kidneys' regulation of body fluid composition and volume." [] synonym: "renal agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:36063 name: oxytocic def: "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients)." [] synonym: "uterine stimulants" RELATED [ChEBI:] synonym: "oxytocic agents" RELATED [ChEBI:] synonym: "oxytocic drugs" RELATED [ChEBI:] synonym: "oxytocic" EXACT [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:36710 name: interferon inducer def: "An agent that promotes the production and release of interferons." [] synonym: "interferon inducers" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38867 name: anaesthetic def: "Substance which produces loss of feeling or sensation." [] synonym: "Anaesthetikum" RELATED [ChEBI:] synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "anesthetic agent" RELATED [ChEBI:] synonym: "anesthetics" RELATED [ChEBI:] synonym: "Anaesthetika" RELATED [ChEBI:] synonym: "anaesthetics" RELATED [ChEBI:] synonym: "anesthetic drug" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38869 name: general anaesthetic def: "Substance that produces loss of consciousness." [] synonym: "Allgemeinanaesthetikum" RELATED [ChEBI:] synonym: "general anaesthetics" RELATED [ChEBI:] synonym: "general anesthetics" RELATED [ChEBI:] synonym: "Allgemeinanaesthetika" RELATED [ChEBI:] synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38867 [Term] id: CHEBI:38870 name: inhalation anaesthetic synonym: "Inhalationsanaesthetikum" RELATED [ChEBI:] synonym: "anesthetic gases" RELATED [ChEBI:] synonym: "Inhalationsanaesthetika" RELATED [ChEBI:] synonym: "Inhalationsnarkotikum" RELATED [ChEBI:] synonym: "Inhalationsnarkotika" RELATED [ChEBI:] synonym: "inhalation anesthetics" RELATED [ChEBI:] is_a: CHEBI:38869 [Term] id: CHEBI:38877 name: intravenous anaesthetic synonym: "i.v.-Anaesthetikum" RELATED [ChEBI:] synonym: "intravenous anesthetics" RELATED [ChEBI:] synonym: "i.v.-Anaesthetika" RELATED [ChEBI:] is_a: CHEBI:38869 [Term] id: CHEBI:36333 name: local anaesthetic def: "Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block." [] synonym: "Lokalanaesthetikum" RELATED [ChEBI:] synonym: "local anesthetics" RELATED [ChEBI:] synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "local anaesthetics" RELATED [ChEBI:] synonym: "anesthesique local" RELATED [ChEBI:] is_a: CHEBI:38867 [Term] id: CHEBI:48425 name: topical anaesthetic def: "A local anesthetic that is used to numb the surface of a body part." [] synonym: "topical anesthetic" RELATED [ChEBI:] synonym: "topical anaesthetics" RELATED [ChEBI:] is_a: CHEBI:36333 [Term] id: CHEBI:39456 name: antiglaucoma drug def: "Any drug which can be used to prevent or alleviate glaucoma, a disease in which the optic nerve is damaged, resulting in progressive, irreversible loss of vision. It is often, though not always, associated with increased pressure of the fluid in the eye." [] synonym: "antiglaucoma drugs" RELATED [ChEBI:] synonym: "antiglaucoma agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:47868 name: photosensitizing agent def: "A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells." [] synonym: "photosensitising agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48407 name: antiparkinson drug def: "A drug used in the treatment of Parkinson's disease." [] synonym: "antiparkinson agent" RELATED [ChEBI:] xref: Wikipedia:Antiparkinson "Wikipedia" is_a: CHEBI:23888 [Term] id: CHEBI:48422 name: angiogenesis inhibitor def: "An agent and endogenous substances that antagonize or inhibit the development of new blood vessels." [] synonym: "angiogenesis antagonist" RELATED [ChEBI:] synonym: "angiostatic agents" RELATED [ChEBI:] xref: Wikipedia:Angiogenesis_inhibitor "Wikipedia" is_a: CHEBI:23888 [Term] id: CHEBI:48525 name: calcimimetic def: "A drug that it mimics the action of calcium on tissues." [] synonym: "calcimimetics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48676 name: fibrin modulating drug def: "A drug that affects the function of fibrin in blood coagulation." [] synonym: "fibrin modulating agent" RELATED [ChEBI:] synonym: "fibrin modulating drugs" RELATED [ChEBI:] synonym: "fibrin modulating agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48675 name: antifibrinolytic drug def: "A drug that prevent fibrinolysis or lysis of a blood clot or thrombus." [] synonym: "antifibrinolytic drugs" RELATED [ChEBI:] synonym: "antifibrinolytic agent" RELATED [ChEBI:] synonym: "antifibrinolytic agents" RELATED [ChEBI:] is_a: CHEBI:48676 [Term] id: CHEBI:49110 name: peripheral nervous system drug def: "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system." [] synonym: "peripheral nervous system agent" RELATED [ChEBI:] synonym: "peripheral nervous system drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:49167 name: anti-asthmatic drug def: "A drug used to treat asthma." [] synonym: "anti-asthmatic drugs" RELATED [ChEBI:] synonym: "anti-asthmatic agent" RELATED [ChEBI:] synonym: "anti-asthmatic agents" RELATED [ChEBI:] is_a: CHEBI:23888 is_a: CHEBI:65023 [Term] id: CHEBI:49201 name: anti-ulcer drug def: "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract." [] synonym: "anti-ulcer agent" RELATED [ChEBI:] synonym: "anti-ulcer drugs" RELATED [ChEBI:] synonym: "anti-ulcer agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50141 name: bronchoconstrictor agent def: "A drug which causes a narrowing of the lumen of a bronchus or bronchiole." [] synonym: "bronchoconstrictor drug" RELATED [ChEBI:] synonym: "bronchoconstrictor agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50177 name: dermatologic drug def: "A drug used to treat or prevent skin disorders or for the routine care of skin." [] synonym: "dermatologic agent" RELATED [ChEBI:] synonym: "dermatologic drugs" RELATED [ChEBI:] synonym: "dermatological agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50176 name: keratolytic drug is_a: CHEBI:50177 [Term] id: CHEBI:50748 name: antipsoriatic def: "A drug used to treat psoriasis." [] synonym: "antipsoriatic agent" RELATED [ChEBI:] synonym: "antipsoriatic drug" RELATED [ChEBI:] is_a: CHEBI:50177 [Term] id: CHEBI:59010 name: antiseborrheic def: "A drug or agent applied to the skin to control seborrhea or seborrheic dermatitis." [] synonym: "antiseborrheic drug" RELATED [ChEBI:] synonym: "antiseborrheic agents" RELATED [ChEBI:] synonym: "antiseborrheics" RELATED [ChEBI:] synonym: "antiseborrheic agent" RELATED [ChEBI:] is_a: CHEBI:50177 [Term] id: CHEBI:59683 name: antipruritic drug def: "A drug, usually applied topically, that relieves pruritus (itching)." [] synonym: "anti-itching drugs" RELATED [ChEBI:] synonym: "anti-itching drug" RELATED [ChEBI:] synonym: "antipruritic drugs" RELATED [ChEBI:] is_a: CHEBI:50177 [Term] id: CHEBI:50248 name: hematologic agent def: "Drug that acts on blood and blood-forming organs and those that affect the hemostatic system." [] synonym: "hematologic agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50249 name: anticoagulant def: "An agent that prevents blood clotting." [] synonym: "anticoagulants" RELATED [ChEBI:] synonym: "anticoagulante" RELATED [ChEBI:] is_a: CHEBI:50248 [Term] id: CHEBI:50427 name: platelet aggregation inhibitor def: "A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system." [] synonym: "platelet aggregation inhibitors" RELATED [ChEBI:] is_a: CHEBI:50248 [Term] id: CHEBI:50267 name: protective agent def: "Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent." [] synonym: "Protective Agents" RELATED [ChEBI:] synonym: "chemoprotective agents" RELATED [ChEBI:] synonym: "chemoprotectant" RELATED [ChEBI:] synonym: "chemoprotectants" RELATED [ChEBI:] synonym: "chemoprotective agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50247 name: antidote def: "Agent counteracting or neutralizing the action of poisons." [] synonym: "antidotes" RELATED [ChEBI:] is_a: CHEBI:50267 [Term] id: CHEBI:63726 name: neuroprotective agent def: "Any compound that can be used for the treatment of neurodegenerative disorders." [] synonym: "neuroprotective agents" RELATED [ChEBI:] is_a: CHEBI:50267 [Term] id: CHEBI:62868 name: hepatoprotective agent def: "Any compound that is able to prevent damage to the liver." [] synonym: "hepatoprotective agents" RELATED [ChEBI:] synonym: "antihepatotoxic agent" RELATED [ChEBI:] is_a: CHEBI:50267 [Term] id: CHEBI:50503 name: laxative def: "An agent that produces a soft formed stool, and relax and loosen the bowels, typically used over a protracted period, to relieve constipation." [] synonym: "laxatives" RELATED [ChEBI:] synonym: "laxante" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50513 name: mydriatic agent def: "Agent that dilates the pupil. Used in eye diseases and to facilitate eye examination. It may be either a sympathomimetic or parasympatholytic. The latter cause cycloplegia or paralysis of accommodation at high doses and may precipitate glaucoma." [] synonym: "mydriatics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50646 name: bone density conservation agent def: "An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat metabolic bone diseases." [] is_a: CHEBI:23888 [Term] id: CHEBI:50689 name: reproductive control drug def: "A substance used either in the prevention or facilitation of pregnancy." [] synonym: "reproductive control agent" RELATED [ChEBI:] synonym: "reproductive control drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50691 name: abortifacient def: "A chemical substance that interrupts pregnancy after implantation." [] synonym: "abortifacient agent" RELATED [ChEBI:] synonym: "abortifacient drug" RELATED [ChEBI:] is_a: CHEBI:50689 [Term] id: CHEBI:49323 name: contraceptive drug def: "A chemical substance that prevents or reduces the probability of conception." [] synonym: "contraceptive agent" RELATED [ChEBI:] synonym: "contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:50689 [Term] id: CHEBI:49324 name: female contraceptive drug def: "A chemical substance or agent with contraceptive activity in females." [] synonym: "female contraceptive agent" RELATED [ChEBI:] synonym: "female contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:49323 [Term] id: CHEBI:49325 name: oral contraceptive def: "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy." [] synonym: "oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49324 [Term] id: CHEBI:49326 name: synthetic oral contraceptive def: "An oral contraceptive which owes its effectiveness to synthetic preparation." [] synonym: "synthetic oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49325 [Term] id: CHEBI:50733 name: nutraceutical def: "A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance." [] synonym: "Nutritional supplement" RELATED [ChEBI:] synonym: "Food Supplementation" RELATED [ChEBI:] synonym: "Dietary Supplement" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50739 name: estrogen receptor modulator def: "A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure." [] is_a: CHEBI:23888 [Term] id: CHEBI:50751 name: anti-estrogen def: "A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present." [] synonym: "anti-estrogenic agent" RELATED [ChEBI:] synonym: "anti-estrogenic drug" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50780 name: appetite regulator is_a: CHEBI:23888 [Term] id: CHEBI:50507 name: appetite depressant def: "Agent that is used to decrease appetite." [] is_a: CHEBI:50780 [Term] id: CHEBI:50779 name: appetite enhancer def: "A drug which increases appetite." [] synonym: "appetite stimulant" RELATED [ChEBI:] synonym: "appetite enhancing drug" RELATED [ChEBI:] is_a: CHEBI:50780 [Term] id: CHEBI:50857 name: anti-allergic drug def: "A drug used to treat allergic reactions." [] synonym: "anti-allergic drugs" RELATED [ChEBI:] synonym: "anti-allergic agents" RELATED [ChEBI:] synonym: "anti-allergic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50919 name: antiemetic def: "A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centers (the vomiting center and the chemoreceptive trigger zone) or affect the peripheral receptors." [] synonym: "antiemetics" RELATED [ChEBI:] synonym: "antiemetico" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50926 name: angiogenesis modulating agent def: "An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents." [] is_a: CHEBI:23888 [Term] id: CHEBI:50927 name: angiogenesis inducing agent def: "An agent that induces or stimulates the physiologic angiogenesis process." [] is_a: CHEBI:50926 [Term] id: CHEBI:51061 name: hormone receptor modulator is_a: CHEBI:23888 [Term] id: CHEBI:51177 name: antitussive def: "An agents that suppresses cough." [] is_a: CHEBI:23888 [Term] id: CHEBI:51372 name: neuromuscular agent def: "A drug used for its actions on skeletal muscle." [] is_a: CHEBI:23888 [Term] id: CHEBI:51371 name: muscle relaxant def: "A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis." [] synonym: "muscle relaxants" RELATED [ChEBI:] is_a: CHEBI:51372 [Term] id: CHEBI:53784 name: antispasmodic drug def: "A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder." [] synonym: "antispasmodics" RELATED [ChEBI:] is_a: CHEBI:51371 [Term] id: CHEBI:52726 name: proteasome inhibitor def: "A drug that blocks the action of proteasomes, cellular complexes that break down proteins." [] synonym: "proteasome inhibitors" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:55324 name: gastrointestinal drug def: "A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion." [] synonym: "gastrointestinal agents" RELATED [ChEBI:] synonym: "gastrointestinal agent" RELATED [ChEBI:] synonym: "gastrointestinal drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:55323 name: antidiarrhoeal drug def: "Any drug found useful in the symptomatic treatment of diarrhoea." [] synonym: "antidiarrhoeal agent" RELATED [ChEBI:] synonym: "antidiarrheal drugs" RELATED [ChEBI:] synonym: "antidiarrheal agent" RELATED [ChEBI:] synonym: "antidiarrhoeal agents" RELATED [ChEBI:] synonym: "antidiarrheals" RELATED [ChEBI:] synonym: "antidiarrhoeal" RELATED [ChEBI:] synonym: "antidiarrhoeals" RELATED [ChEBI:] synonym: "antiperistaltic drug" RELATED [ChEBI:] synonym: "antidiarrheal" RELATED [ChEBI:] synonym: "antidiarrhoeal drugs" RELATED [ChEBI:] synonym: "antidiarrheal agents" RELATED [ChEBI:] synonym: "antiperistaltic drugs" RELATED [ChEBI:] synonym: "antiperistaltic agents" RELATED [ChEBI:] synonym: "antidiarrheal drug" RELATED [ChEBI:] synonym: "antiperistaltic" RELATED [ChEBI:] synonym: "antiperistaltics" RELATED [ChEBI:] synonym: "antiperistaltic agent" RELATED [ChEBI:] is_a: CHEBI:55324 [Term] id: CHEBI:59844 name: antihyperplasia drug def: "A drug used for the treatment of hyperplasia (increaced cell production within an organ or tissue)." [] synonym: "antihypergenesis drugs" RELATED [ChEBI:] synonym: "antihypergenesis drug" RELATED [ChEBI:] synonym: "antihyperplastic" RELATED [ChEBI:] synonym: "antihyperplasia drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:59864 name: depigmentation drug def: "Any drug used to depigment skin, normally by decreasing the excretion of melanin from melanocytes." [] synonym: "depigmentation drugs" RELATED [ChEBI:] synonym: "depigmentation agent" RELATED [ChEBI:] synonym: "depigmentors" RELATED [ChEBI:] synonym: "depigmentation agents" RELATED [ChEBI:] synonym: "depigmentor" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:64933 name: melanin synthesis inhibitor def: "A depigmentation agent which inhibits the synthesis of melanin." [] synonym: "melanogenesis inhibitors" RELATED [ChEBI:] synonym: "melanin synthesis inhibitors" RELATED [ChEBI:] synonym: "melanogenesis inhibitor" RELATED [ChEBI:] is_a: CHEBI:59864 [Term] id: CHEBI:61026 name: bile therapy drug def: "A drug used in the treatment of bile or liver disorders." [] synonym: "bile therapy agent" RELATED [ChEBI:] synonym: "bile therapy drugs" RELATED [ChEBI:] synonym: "bile therapy agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35232 name: radiopharmaceutical is_a: CHEBI:52217 [Term] id: CHEBI:38849 name: blood substitute def: "A substance that can carry oxygen to and carbon dioxide away from the tissues when introduced into the blood stream. Blood substitutes are used to replace hemoglobin in severe hemorrhage and also to perfuse isolated organs." [] synonym: "artificial blood" RELATED [ChEBI:] synonym: "oxygen carrier" RELATED [ChEBI:] synonym: "blood substitutes" RELATED [ChEBI:] is_a: CHEBI:52217 [Term] id: CHEBI:50266 name: prodrug def: "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug." [] synonym: "Prodrugs" RELATED [ChEBI:] xref: Wikipedia:Prodrug "Wikipedia" is_a: CHEBI:52217 [Term] id: CHEBI:33295 name: diagnostic agent def: "A substance administered to aid diagnosis of a disease." [] synonym: "diagnostic aid" RELATED [ChEBI:] is_a: CHEBI:52217 [Term] id: CHEBI:37334 name: diagnostic imaging agent def: "A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease." [] is_a: CHEBI:33295 [Term] id: CHEBI:37335 name: MRI contrast agent is_a: CHEBI:37334 [Term] id: CHEBI:37336 name: radioactive imaging agent is_a: CHEBI:37334 [Term] id: CHEBI:37337 name: ultrasound contrast agent is_a: CHEBI:37334 [Term] id: CHEBI:37338 name: radioopaque medium def: "A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays." [] synonym: "radiopaque media" RELATED [ChEBI:] synonym: "radioopaque media" RELATED [ChEBI:] synonym: "radiopaque medium" RELATED [ChEBI:] synonym: "contrast media" RELATED [ChEBI:] is_a: CHEBI:37334 [Term] id: CHEBI:37958 name: dye synonym: "colorantes" RELATED [ChEBI:] synonym: "teinture" RELATED [ChEBI:] synonym: "teintures" RELATED [ChEBI:] synonym: "Farbstoffe" RELATED [ChEBI:] synonym: "colorante" RELATED [ChEBI:] synonym: "dyes" RELATED [ChEBI:] synonym: "Farbstoff" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:51121 name: fluorescent dye synonym: "fluorescent dyes" RELATED [ChEBI:] is_a: CHEBI:37958 [Term] id: CHEBI:51217 name: fluorochrome def: "A fluorescent dye used to stain biological specimens." [] synonym: "fluorochromes" RELATED [ChEBI:] is_a: CHEBI:51121 [Term] id: CHEBI:52271 name: squaraine dye def: "An organic dye characterized by an aromatic four-membered ring system derived from squaric acid." [] is_a: CHEBI:51121 [Term] id: CHEBI:46787 name: solvent def: "A liquid that can dissolve other substances (solutes) without any change in their chemical composition." [] synonym: "solvant" RELATED [ChEBI:] synonym: "solvents" RELATED [ChEBI:] synonym: "Loesungsmittel" RELATED [ChEBI:] xref: Wikipedia:Solvent "Wikipedia" is_a: CHEBI:33232 is_a: CHEBI:51086 [Term] id: CHEBI:48354 name: polar solvent def: "A solvent that is composed of polar molecules. Polar solvents can dissolve ionic compounds or ionisable covalent compounds." [] synonym: "polar solvent" EXACT IUPAC_NAME [IUPAC:] synonym: "polar solvents" RELATED [ChEBI:] is_a: CHEBI:46787 [Term] id: CHEBI:48356 name: protic solvent is_a: CHEBI:39141 is_a: CHEBI:48354 [Term] id: CHEBI:48360 name: amphiprotic solvent is_a: CHEBI:48359 is_a: CHEBI:48356 [Term] id: CHEBI:48358 name: polar aprotic solvent is_a: CHEBI:48357 is_a: CHEBI:48354 [Term] id: CHEBI:48359 name: protophilic solvent is_a: CHEBI:48354 is_a: CHEBI:39142 [Term] id: CHEBI:48355 name: non-polar solvent is_a: CHEBI:46787 [Term] id: CHEBI:48357 name: aprotic solvent is_a: CHEBI:46787 [Term] id: CHEBI:51268 name: drying control chemical additive def: "A role played by a compound that facilitates the rapid drying of gels without their cracking." [] is_a: CHEBI:46787 [Term] id: CHEBI:48318 name: fragrance def: "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell." [] synonym: "scent" RELATED [ChEBI:] synonym: "aroma" RELATED [ChEBI:] synonym: "arome" RELATED [ChEBI:] synonym: "Parfuem" RELATED [ChEBI:] synonym: "essence" RELATED [ChEBI:] synonym: "parfum" RELATED [ChEBI:] synonym: "perfume" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:35209 name: label def: "A role played by a part of a molecular entity distinguishable by the observer but not by the system and used to identify a tracer." [] synonym: "label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33232 [Term] id: CHEBI:35204 name: tracer def: "A role played by a foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently." [] synonym: "tracer" EXACT IUPAC_NAME [IUPAC:] relationship: has_part CHEBI:35209 is_a: CHEBI:33232 [Term] id: CHEBI:35205 name: chemical tracer def: "A role played by a chemical compound with properties similar to those of the substance being traced with which it is mixed homogeneously." [] synonym: "chemical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35206 name: isotopic tracer def: "A tracer which only differs in isotopic composition from the substance to be traced." [] synonym: "isotopic tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35207 name: radioactive tracer def: "A tracer containing a radioactive label." [] synonym: "radioactive tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 relationship: has_part CHEBI:35211 [Term] id: CHEBI:35208 name: physical tracer def: "A physical tracer is one that is attached by physical means to the object being traced." [] synonym: "physical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35210 name: spin label def: "A role played by a stable paramagnetic group that is attached to a part of a molecular entity whose microscopic environment is of interest and may be revealed by the electron spin resonance (ESR) spectroscopy." [] synonym: "spin label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35209 [Term] id: CHEBI:35211 name: radioactive label synonym: "radioactive label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35209 [Term] id: CHEBI:47867 name: indicator def: "Anything used in a scientific experiment to indicate the presence of a substance or quality, change in a body, etc." [] synonym: "Indikator" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:50408 name: visual indicator def: "A substance which participates in the titration reaction so as to give a visual change at or near the equivalence point of a titration." [] synonym: "indicador visual" RELATED [IUPAC:] synonym: "indicateur visuel" RELATED [IUPAC:] synonym: "visual indicator" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47867 [Term] id: CHEBI:50410 name: colour indicator synonym: "indicateurs colores" RELATED [ChEBI:] synonym: "indicador de color" RELATED [IUPAC:] synonym: "colour indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicateur colore" RELATED [IUPAC:] is_a: CHEBI:50408 [Term] id: CHEBI:50407 name: acid-base indicator def: "An acid or base which exhibits a colour change on neutralization by the basic or acidic titrant at or near the equivalence point of a titration." [] synonym: "Saeure-Base-Indikatoren" RELATED [ChEBI:] synonym: "acid-base indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador acido-base" RELATED [IUPAC:] synonym: "Saeure-Base-Indikator" RELATED [ChEBI:] synonym: "indicateur acide-base" RELATED [IUPAC:] is_a: CHEBI:50410 [Term] id: CHEBI:50411 name: one-colour indicator def: "A colour indicator that is colourless on one side of the transition interval." [] synonym: "one-colour indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador monocromico" RELATED [IUPAC:] synonym: "indicateur monocolore" RELATED [IUPAC:] synonym: "indicador monocolor" RELATED [IUPAC:] is_a: CHEBI:50410 [Term] id: CHEBI:50412 name: two-colour indicator def: "A colour indicator that possesses a different colour on each side of the transition interval." [] synonym: "two-colour indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador bicolor" RELATED [IUPAC:] synonym: "indicateur bicolore" RELATED [IUPAC:] is_a: CHEBI:50410 [Term] id: CHEBI:50409 name: adsorption indicator def: "A substance which is adsorbed or desorbed with concomitant colour change at or near the equivalence point of a titration." [] synonym: "indicador de adsorcion" RELATED [IUPAC:] synonym: "indicateur par adsorption" RELATED [IUPAC:] synonym: "adsorption indicator" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50408 [Term] id: CHEBI:59163 name: biomarker def: "A substance used as an indicator of a biological state." [] synonym: "biological marker" RELATED [ChEBI:] is_a: CHEBI:47867 [Term] id: CHEBI:33893 name: reagent def: "A substance used in a chemical reaction to detect, measure, examine, or produce other substances." [] synonym: "reactif" RELATED [IUPAC:] synonym: "reagent" EXACT IUPAC_NAME [IUPAC:] synonym: "reactivo" RELATED [IUPAC:] is_a: CHEBI:33232 [Term] id: CHEBI:50684 name: cross-linking reagent def: "A reagent with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between macromolecules, principally side chains of amino acids in proteins, allowing the locations of naturally reactive areas within the proteins to be identified." [] synonym: "cross-linking reagents" RELATED [ChEBI:] is_a: CHEBI:33893 [Term] id: CHEBI:51166 name: Wittig reagent def: "A role played by a phosphonium ylide in a Wittig reaction." [] synonym: "Wittig reagents" EXACT IUPAC_NAME [IUPAC:] synonym: "reactivos de Wittig" RELATED [IUPAC:] synonym: "reactif de Wittig" RELATED [IUPAC:] synonym: "reactivo de Wittig" RELATED [IUPAC:] is_a: CHEBI:33893 [Term] id: CHEBI:51237 name: Grignard reagent def: "A role played by an organomagnesium halide in a Grignard reaction." [] synonym: "Grignards Reagens" RELATED [ChEBI:] is_a: CHEBI:33893 [Term] id: CHEBI:51266 name: gelator is_a: CHEBI:33893 [Term] id: CHEBI:51267 name: swelling agent def: "A role played by a compound in a fluid state in swelling a gel, network, or solid." [] is_a: CHEBI:33893 [Term] id: CHEBI:59739 name: electrophilic reagent def: "A reagent that forms a bond to its reaction partner (the nucleophile) by accepting both bonding electrons from that reaction partner." [] synonym: "electrophiles" RELATED [ChEBI:] synonym: "electrophile" RELATED [ChEBI:] synonym: "electrophilic reagents" RELATED [ChEBI:] is_a: CHEBI:33893 is_a: CHEBI:39143 [Term] id: CHEBI:59740 name: nucleophilic reagent def: "A reagent that forms a bond to its reaction partner (the electrophile) by donating both bonding electrons." [] synonym: "nucleophilic reagents" RELATED [ChEBI:] synonym: "nucleophiles" RELATED [ChEBI:] synonym: "nucleophile" RELATED [ChEBI:] is_a: CHEBI:33893 is_a: CHEBI:39144 [Term] id: CHEBI:59745 name: chromatographic reagent is_a: CHEBI:33893 [Term] id: CHEBI:60646 name: chiral reagent def: "A chiral compound used to induce stereoselectivity into a reaction." [] is_a: CHEBI:33893 [Term] id: CHEBI:50406 name: probe def: "A role played by a molecular entity used to study the microscopic environment." [] is_a: CHEBI:33232 [Term] id: CHEBI:39442 name: fluorescent probe def: "A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy." [] is_a: CHEBI:50406 [Term] id: CHEBI:35226 name: spin probe def: "A role played by a stable paramagnetic molecular entity used to study the microscopic environment by electron paramagnetic resonance (EPR) spectroscopy without covalent attachment to the molecular entity of interest." [] synonym: "spin probe" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50406 [Term] id: CHEBI:50533 name: protein denaturant is_a: CHEBI:33232 [Term] id: CHEBI:51087 name: protecting group def: "A group that is introduced into a molecule by chemical modification of a functional group in order to obtain chemoselectivity in a subsequent chemical reaction." [] synonym: "Schutzgruppen" RELATED [ChEBI:] synonym: "Schutzgruppe" RELATED [ChEBI:] synonym: "groupe protecteur" RELATED [ChEBI:] synonym: "protective group" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:52941 name: phosphate protecting group def: "A group that serves to protect a phosphate group in the context of a synthesis." [] synonym: "phosphate protecting groups" RELATED [ChEBI:] is_a: CHEBI:51087 [Term] id: CHEBI:52943 name: carboxylic acid protecting group def: "A group that serves to protect a carboxylic acid function in the context of a synthesis." [] synonym: "carboxylic acid protecting groups" RELATED [ChEBI:] is_a: CHEBI:51087 [Term] id: CHEBI:64047 name: food additive def: "Any substance which is added to food to preserve or enhance its flavour and/or appearance." [] synonym: "food additives" RELATED [ChEBI:] xref: Wikipedia:Food_additive "Wikipedia" is_a: CHEBI:33232 [Term] id: CHEBI:35617 name: flavouring agent def: "Substance added to foods and medicine to improve the quality of taste." [] synonym: "flavouring agents" RELATED [ChEBI:] synonym: "food additive" RELATED [ChEBI:] is_a: CHEBI:64047 [Term] id: CHEBI:50505 name: sweetening agent def: "Substance that sweeten food, beverages, medications, etc." [] is_a: CHEBI:35617 [Term] id: CHEBI:64049 name: acidity regulator is_a: CHEBI:64047 [Term] id: CHEBI:64577 name: flour treatment agent def: "A food additive which is added to flour to improve baking functionality. They include bleaching agents, oxidising agents and reducing agents." [] synonym: "flour treatment agent" EXACT [ChEBI:] synonym: "improving agent" RELATED [ChEBI:] synonym: "improving agents" RELATED [ChEBI:] synonym: "dough improvers" RELATED [ChEBI:] synonym: "dough improver" RELATED [ChEBI:] xref: Wikipedia:Flour_treatment_agent "Wikipedia" is_a: CHEBI:64047 [Term] id: CHEBI:64345 name: MALDI matrix material def: "A compound used to form the matrix for MALDI (matrix-assisted laser desorption/ionization) mass spectrometry. MALDI matrix materials are crystalline compounds with a fairly low molecular weight, so as to allow facile vaporization, have strong absorption at UV or IR wavelengths (to rapidly and efficiently absorb laser irradiation), generally contain polar groups (enabling them to be used in aqueous solutions) and are frequently acidic (so assisting ionisation of the compound being studied, which is contained within the matrix material)." [] synonym: "'matrix-assisted laser desorption/ionization' matrix material" RELATED [ChEBI:] synonym: "MALDI matrix solution" RELATED [ChEBI:] synonym: "MALDI matrix solutions" RELATED [ChEBI:] synonym: "MALDI matrix materials" RELATED [ChEBI:] synonym: "'matrix-assisted laser desorption/ionization' matrix materials" RELATED [ChEBI:] xref: Wikipedia:Matrix-assisted_laser_desorption/ionization#Matrix "Wikipedia" xref: CiteXplore:15373456 "PubMed citation" xref: Patent:EP2060919 "Patent" is_a: CHEBI:33232 [Term] id: CHEBI:64857 name: cosmetic def: "The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it." [] synonym: "cosmetic component" RELATED [ChEBI:] synonym: "cosmetics" RELATED [ChEBI:] xref: Wikipedia:Cosmetics "Wikipedia" is_a: CHEBI:33232 [Term] id: CHEBI:65023 name: anti-asthmatic agent is_a: CHEBI:33232 [Term] id: CHEBI:51086 name: chemical role def: "A role played by the molecular entity or part thereof within a chemical context." [] is_a: CHEBI:50906 [Term] id: CHEBI:37527 name: acid alt_id: CHEBI:13800 alt_id: CHEBI:2426 alt_id: CHEBI:22209 alt_id: CHEBI:13801 def: "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid)." [] synonym: "acido" RELATED [ChEBI:] synonym: "Saeure" RELATED [ChEBI:] synonym: "acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Saeuren" RELATED [ChEBI:] synonym: "an acid" RELATED [UniProt:] synonym: "Acid" EXACT [KEGG COMPOUND:] synonym: "acids" RELATED [ChEBI:] synonym: "acide" RELATED [IUPAC:] xref: KEGG COMPOUND:C00174 "KEGG COMPOUND" is_a: CHEBI:51086 [Term] id: CHEBI:39141 name: Bronsted acid def: "A molecular entity capable of donating a hydron to an acceptor (Bronsted base)." [] synonym: "Bronsted acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide de Bronsted" RELATED [IUPAC:] synonym: "hydron donor" RELATED [IUPAC:] synonym: "donneur d'hydron" RELATED [IUPAC:] synonym: "Bronsted-Saeure" RELATED [ChEBI:] is_a: CHEBI:37527 is_a: CHEBI:17891 [Term] id: CHEBI:39143 name: Lewis acid def: "A molecular entity that is an electron-pair acceptor and therefore able to form a covalent bond with an electron-pair donor (Lewis base), thereby producing a Lewis adduct." [] synonym: "Lewis-Saeure" RELATED [ChEBI:] synonym: "Lewis acid" EXACT IUPAC_NAME [IUPAC:] synonym: "electron-pair acceptor" RELATED [IUPAC:] synonym: "accepteur d'une paire d'electrons" RELATED [IUPAC:] synonym: "acide de Lewis" RELATED [IUPAC:] synonym: "electron acceptor" RELATED [ChEBI:] is_a: CHEBI:37527 is_a: CHEBI:15339 [Term] id: CHEBI:22695 name: base def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] synonym: "Basen" RELATED [ChEBI:] synonym: "base" EXACT IUPAC_NAME [IUPAC:] synonym: "bases" RELATED [ChEBI:] synonym: "base" EXACT [ChEBI:] synonym: "Base" EXACT [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:39142 name: Bronsted base def: "A molecular entity capable of accepting a hydron from a donor (Bronsted acid)." [] synonym: "hydron acceptor" RELATED [IUPAC:] synonym: "accepteur d'hydron" RELATED [IUPAC:] synonym: "Bronsted-Base" RELATED [ChEBI:] synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC:] synonym: "base de Bronsted" RELATED [IUPAC:] is_a: CHEBI:22695 is_a: CHEBI:15339 [Term] id: CHEBI:39144 name: Lewis base def: "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct." [] synonym: "donneur d'une paire d'electrons" RELATED [ChEBI:] synonym: "base de Lewis" RELATED [IUPAC:] synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis-Base" RELATED [ChEBI:] synonym: "electron donor" RELATED [ChEBI:] is_a: CHEBI:22695 is_a: CHEBI:17891 [Term] id: CHEBI:15339 name: acceptor alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] synonym: "Akzeptor" RELATED [ChEBI:] synonym: "accepteur" RELATED [ChEBI:] synonym: "acceptor" EXACT [UniProt:] synonym: "Acceptor" EXACT [KEGG COMPOUND:] synonym: "A" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00028 "KEGG COMPOUND" is_a: CHEBI:51086 [Term] id: CHEBI:17654 name: electron acceptor alt_id: CHEBI:14207 alt_id: CHEBI:14716 alt_id: CHEBI:7835 def: "A substance to which an electron may be transferred." [] synonym: "Elektronenakzeptor" RELATED [ChEBI:] synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized donor" RELATED [UniProt:] synonym: "Oxidized donor" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02177 "KEGG COMPOUND" is_a: CHEBI:15339 [Term] id: CHEBI:13193 name: hydrogen acceptor def: "A molecular entity that can undergo reduction by the gain of hydrogen atom(s)." [] synonym: "A" RELATED [UniProt:] synonym: "R" RELATED FORMULA [ChEBI:] is_a: CHEBI:17654 [Term] id: CHEBI:17891 name: donor alt_id: CHEBI:4697 alt_id: CHEBI:14202 def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." [] synonym: "Donator" RELATED [ChEBI:] synonym: "donneur" RELATED [ChEBI:] synonym: "Donor" EXACT [KEGG COMPOUND:] synonym: "donor" EXACT [UniProt:] xref: KEGG COMPOUND:C01351 "KEGG COMPOUND" is_a: CHEBI:51086 [Term] id: CHEBI:15022 name: electron donor def: "A molecular entity that can transfer an electron to another molecular entity." [] synonym: "donneur d'electron" RELATED [IUPAC:] synonym: "Elektronendonator" RELATED [ChEBI:] synonym: "electron donor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17891 [Term] id: CHEBI:17499 name: hydrogen donor alt_id: CHEBI:13233 alt_id: CHEBI:15018 alt_id: CHEBI:8785 def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." [] synonym: "AH2" RELATED [UniProt:] synonym: "AH2" RELATED [KEGG COMPOUND:] synonym: "Reduced acceptor" RELATED [KEGG COMPOUND:] synonym: "RH2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00030 "KEGG COMPOUND" is_a: CHEBI:15022 [Term] id: CHEBI:50566 name: nitric oxide donor def: "An agent, with unique chemical structure and biochemical requirements, which generates nitric oxide." [] is_a: CHEBI:17891 [Term] id: CHEBI:62049 name: acyl donor def: "Any donor that can transfer acyl groups between molecular entities." [] xref: CiteXplore:19052863 "PubMed citation" xref: CiteXplore:16100120 "PubMed citation" is_a: CHEBI:17891 [Term] id: CHEBI:48578 name: radical scavenger def: "A role played by a substance that can react readily with, and thereby eliminate, radicals." [] synonym: "free radical scavengers" RELATED [ChEBI:] synonym: "free-radical scavenger" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:35225 name: buffer def: "Any substance or mixture of substances that, in solution (typically aqueous), resists change in pH upon addition of small amounts of acid or base." [] synonym: "buffer compound" RELATED [ChEBI:] synonym: "buffer compounds" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:39011 name: Good's buffer substance def: "Any member of a collection of zwitterionic buffer substances selected or devised for suitability in experimental biological systems according to a number of predetermined criteria. Named after Dr. Norman Good." [] synonym: "Good's buffers" RELATED [ChEBI:] synonym: "Good buffer substance" RELATED [ChEBI:] synonym: "Good's buffer" RELATED [ChEBI:] xref: Wikipedia:Good's_buffers "Wikipedia" is_a: CHEBI:35225 [Term] id: CHEBI:35223 name: catalyst def: "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction." [] synonym: "Katalysator" RELATED [ChEBI:] synonym: "catalyst" EXACT IUPAC_NAME [IUPAC:] synonym: "catalyseur" RELATED [ChEBI:] synonym: "catalizador" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:63060 name: phase-transfer catalyst is_a: CHEBI:35223 [Term] id: CHEBI:35222 name: inhibitor def: "A substance that diminishes the rate of a chemical reaction." [] synonym: "inhibidor" RELATED [ChEBI:] synonym: "inhibiteur" RELATED [ChEBI:] synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51086 [Term] id: CHEBI:63146 name: insulin release inhibitor def: "Any substance that inhibits the release of insulin" [] is_a: CHEBI:35222 [Term] id: CHEBI:63173 name: T-cell proliferation inhibitor def: "An inhibitor that interferes with the process of T-cell proliferation." [] synonym: "T-cell proliferation inhibitors" RELATED [ChEBI:] is_a: CHEBI:35222 [Term] id: CHEBI:63330 name: sodium-dependent Pi-transporter inhibitor def: "Any substance that inhibits the action of sodium-dependent Pi-transporters." [] synonym: "Na-Pi inhibitor" RELATED [ChEBI:] synonym: "NPC inhibitor" RELATED [ChEBI:] synonym: "sodium-dependent inorganic phosphate transporter inhibitor" RELATED [ChEBI:] synonym: "sodium-dependent inorganic phosphate cotransporter inhibitor" RELATED [ChEBI:] is_a: CHEBI:35222 [Term] id: CHEBI:63962 name: Hsp90 inhibitor def: "An inhibitor that blocks the action of heat shock protein 90." [] synonym: "heat shock protein 90 inhibitor" RELATED [ChEBI:] synonym: "Hsp90 inhibitors" RELATED [ChEBI:] xref: Wikipedia:Hsp90_inhibitors "Wikipedia" is_a: CHEBI:35222 [Term] id: CHEBI:64588 name: glycine transporter 1 inhibitor def: "Any substance that inhibits the action of glycine 1 transporters." [] synonym: "glycine transporter inhibitor" RELATED [ChEBI:] synonym: "glycine transporter 1 inhibitors" RELATED [ChEBI:] synonym: "glycine transporter inhibitors" RELATED [ChEBI:] xref: CiteXplore:22177408 "PubMed citation" xref: Wikipedia:Glycine_transporter_1 "Wikipedia" xref: CiteXplore:17504107 "PubMed citation" xref: CiteXplore:21141920 "PubMed citation" xref: CiteXplore:21531289 "PubMed citation" xref: CiteXplore:18758757 "PubMed citation" xref: CiteXplore:20678516 "PubMed citation" is_a: CHEBI:35222 [Term] id: CHEBI:52214 name: ligand is_a: CHEBI:51086 [Term] id: CHEBI:38161 name: chelator alt_id: CHEBI:23090 alt_id: CHEBI:6789 alt_id: CHEBI:3585 def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." [] synonym: "complexon" RELATED [ChEBI:] synonym: "chelators" RELATED [ChEBI:] synonym: "Metal chelator" RELATED [KEGG COMPOUND:] synonym: "chelating agents" RELATED [ChEBI:] synonym: "Chelating agent" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02169 "KEGG COMPOUND" xref: KEGG COMPOUND:C00917 "KEGG COMPOUND" is_a: CHEBI:52214 [Term] id: CHEBI:38157 name: iron chelator is_a: CHEBI:38161 [Term] id: CHEBI:24028 name: iron(3+) chelator is_a: CHEBI:38157 [Term] id: CHEBI:38162 name: iron(2+) chelator is_a: CHEBI:38157 [Term] id: CHEBI:52215 name: photochemical role is_a: CHEBI:51086 [Term] id: CHEBI:35197 name: lumiphore def: "A part of a molecular entity (atom or group of atoms) in which electronic excitation associated with a given emission band is approximately localized." [] synonym: "lumiphore" EXACT IUPAC_NAME [IUPAC:] synonym: "luminophore" RELATED [IUPAC:] is_a: CHEBI:52215 [Term] id: CHEBI:23240 name: chromophore def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] synonym: "chromophore" EXACT IUPAC_NAME [IUPAC:] synonym: "chromophores" RELATED [ChEBI:] is_a: CHEBI:52215 [Term] id: CHEBI:22368 name: alpha-1-microglobulin-Ig alpha complex chromophores is_a: CHEBI:23240 [Term] id: CHEBI:22586 name: antioxidant def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] synonym: "antioxydant" RELATED [ChEBI:] synonym: "antioxidants" RELATED [ChEBI:] synonym: "antoxidant" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:50907 name: deaminating agent def: "A deaminating agent is a role played by a chemical agent which exhibits the capability of causing the loss of an amine functional group on another molecular entity (e.g. DNA or protein)." [] is_a: CHEBI:51086 [Term] id: CHEBI:53431 name: chain carrier def: "The role played by a molecular entity, such as an atom or free radical, which is involved in chain-propagating reactions." [] synonym: "chain carriers" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:62803 name: fuel additive def: "Any additive that enhances the efficiency of fuel." [] synonym: "fuel enhancer" RELATED [ChEBI:] synonym: "fuel additives" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:63046 name: emulsifier is_a: CHEBI:51086 [Term] id: CHEBI:35195 name: surfactant def: "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces." [] synonym: "surfactant" EXACT IUPAC_NAME [IUPAC:] synonym: "surfactants" RELATED [ChEBI:] synonym: "surface active agent" RELATED [IUPAC:] is_a: CHEBI:63046 [Term] id: CHEBI:38828 name: nonionic surfactant def: "A surfactant with an uncharged hydrophilic headgroup." [] synonym: "nonionic surfactants" RELATED [ChEBI:] synonym: "non-ionic surfactant" RELATED [ChEBI:] is_a: CHEBI:35195 [Term] id: CHEBI:59752 name: bolaamphiphile def: "A surfactant molecule with hydrophilic groups at both ends of a hydrophobic hydrocarbon chain" [] synonym: "alpha-omega-type surfactant" RELATED [ChEBI:] synonym: "bolaamphiphiles" RELATED [ChEBI:] synonym: "bolaphile" RELATED [ChEBI:] synonym: "bolaform surfactant" RELATED [ChEBI:] is_a: CHEBI:35195 [Term] id: CHEBI:59941 name: amphiphile def: "A surfactant molecule possessing both hydrophilic and lipophilic properties." [] synonym: "amphiphiles" RELATED [ChEBI:] is_a: CHEBI:35195 [Term] id: CHEBI:63047 name: food emulsifier def: "An emulsifier used in food manufacturing." [] synonym: "food emulsifiers" RELATED [ChEBI:] is_a: CHEBI:63046 [Term] id: CHEBI:63064 name: crystallisation adjutant def: "Chemical role played by a material when used to promote crystallisation." [] synonym: "crystallisation adjutants" RELATED [ChEBI:] synonym: "crystallization adjutants" RELATED [ChEBI:] synonym: "crystallization adjutant" RELATED [ChEBI:] xref: Wikipedia:Crystallization_adjutant "Wikipedia" is_a: CHEBI:51086 [Term] id: CHEBI:63247 name: reducing agent def: "The element or compound in a reduction-oxidation (redox) reaction that donates an electron to another species." [] synonym: "reducing agents" RELATED [ChEBI:] synonym: "reducers" RELATED [ChEBI:] synonym: "reducer" RELATED [ChEBI:] synonym: "reductant" RELATED [ChEBI:] synonym: "reductants" RELATED [ChEBI:] xref: Wikipedia:Reducing_agent "Wikipedia" is_a: CHEBI:51086 [Term] id: CHEBI:63248 name: oxidising agent def: "A substance that removes electrons from another reactant in a redox reaction." [] synonym: "oxidizing agents" RELATED [ChEBI:] synonym: "oxidizer" RELATED [ChEBI:] synonym: "oxidiser" RELATED [ChEBI:] synonym: "oxidising agents" RELATED [ChEBI:] synonym: "oxidisers" RELATED [ChEBI:] synonym: "oxidizing agent" RELATED [ChEBI:] synonym: "oxidant" RELATED [ChEBI:] synonym: "oxidants" RELATED [ChEBI:] synonym: "oxidizers" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:63490 name: explosive def: "A substance capable of undergoing rapid and highly exothermic decomposition." [] synonym: "explosives chemicals" RELATED [ChEBI:] synonym: "explosive material" RELATED [ChEBI:] synonym: "explosive compounds" RELATED [ChEBI:] synonym: "explosives chemical" RELATED [ChEBI:] synonym: "explosives" RELATED [ChEBI:] synonym: "explosive compound" RELATED [ChEBI:] xref: Wikipedia:Explosive_material "Wikipedia" is_a: CHEBI:51086 [Term] id: CHEBI:63908 name: film-forming compound def: "Any compound that leaves a pliable, cohesive, and continuous covering over a surface when applied to it." [] synonym: "film-forming agents" RELATED [ChEBI:] synonym: "film-forming agent" RELATED [ChEBI:] synonym: "film-forming compounds" RELATED [ChEBI:] is_a: CHEBI:51086 [Term] id: CHEBI:64297 name: reaction intermediate def: "Any chemical substance produced during the conversion of a reactant to a product." [] synonym: "chemical intermediate" RELATED [ChEBI:] xref: Wikipedia:Reaction intermediate "Wikipedia" is_a: CHEBI:51086 [Term] id: CHEBI:36342 name: subatomic particle def: "A particle smaller than an atom." [] synonym: "subatomic particles" RELATED [ChEBI:] [Term] id: CHEBI:33233 name: fundamental particle def: "A particle not known to have substructure." [] synonym: "elementary particles" RELATED [ChEBI:] synonym: "elementary particle" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36342 [Term] id: CHEBI:36338 name: lepton def: "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin)." [] synonym: "leptons" RELATED [ChEBI:] is_a: CHEBI:33233 is_a: CHEBI:36340 [Term] id: CHEBI:10545 name: electron def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "electron" EXACT [KEGG COMPOUND:] synonym: "electron" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-particle" RELATED [IUPAC:] synonym: "negatron" RELATED [IUPAC:] synonym: "electron" EXACT [ChEBI:] synonym: "beta(-)" RELATED [ChEBI:] synonym: "e" RELATED [IUPAC:] synonym: "beta" RELATED [IUPAC:] synonym: "e(-)" RELATED [UniProt:] synonym: "e-" RELATED [KEGG COMPOUND:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*-]" RELATED SMILES [ChEBI:] xref: CiteXplore:21614077 "PubMed citation" xref: KEGG COMPOUND:C05359 "KEGG COMPOUND" is_a: CHEBI:36338 [Term] id: CHEBI:30225 name: positron def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "e(+)" RELATED [IUPAC:] synonym: "beta(+)" RELATED [ChEBI:] synonym: "positron" EXACT IUPAC_NAME [IUPAC:] synonym: "." RELATED FORMULA [ChEBI:] synonym: "[*+]" RELATED SMILES [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:30214 name: antimuon def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "positive muon" EXACT IUPAC_NAME [IUPAC:] synonym: "mu(+)" RELATED [IUPAC:] synonym: "Mu(+)" RELATED [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:36352 name: neutrino def: "An elementary particle of spin 1/2, zero electric charge and negligible rest mass. Three known types (flavors) of neutrino are electron neutrino, muon neutrino and tau neutrino, named after their charged partner leptons. The term \"neutrino\" has been coined by Enrico Fermi." [] synonym: "nu" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:30223 name: electron neutrino synonym: "nue" RELATED [ChEBI:] synonym: "neutrino" EXACT IUPAC_NAME [IUPAC:] synonym: "electron neutrino" EXACT [IUPAC:] is_a: CHEBI:36352 [Term] id: CHEBI:36353 name: muon neutrino synonym: "numu" RELATED [ChEBI:] synonym: "muon neutrino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36352 [Term] id: CHEBI:36354 name: tau neutrino synonym: "tau-neutrino" RELATED [ChEBI:] synonym: "nutau" RELATED [ChEBI:] is_a: CHEBI:36352 [Term] id: CHEBI:36355 name: tau lepton def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 1777.05 MeV." [] synonym: "tauon" RELATED [ChEBI:] synonym: "tau-lepton" RELATED [ChEBI:] synonym: "tau" RELATED [ChEBI:] synonym: "tau" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:36356 name: muon def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "Myon" RELATED [ChEBI:] synonym: "My-Teilchen" RELATED [ChEBI:] synonym: "negative muon" RELATED [ChEBI:] synonym: "mu(-)" RELATED [IUPAC:] synonym: "muon" EXACT IUPAC_NAME [IUPAC:] synonym: "Mueon" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:36346 name: quark def: "Quarks comprise one of two classes of the fundamental particles. Quarks possess fractional electric charges and are not observed in free state. The word \"quark\" first appears in James Joyce's Finnegans Wake and has been chosen by Murray Gell-Mann as a name for fundamental building blocks of particles." [] synonym: "quarks" RELATED [ChEBI:] is_a: CHEBI:36340 is_a: CHEBI:33233 [Term] id: CHEBI:36366 name: up quark def: "A first-generation quark with a charge of +2/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "u-quark" RELATED [ChEBI:] synonym: "u" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36367 name: down quark def: "A first-generation quark with a charge of -1/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "d-quark" RELATED [ChEBI:] synonym: "d" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36368 name: strange quark def: "A second-generation quark with a charge of -1/3 and a strangeness of -1." [] synonym: "s" RELATED [ChEBI:] synonym: "s-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36369 name: charm quark def: "A second-generation quark with a charge of +2/3." [] synonym: "c" RELATED [ChEBI:] synonym: "c-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36370 name: bottom quark def: "A third-generation quark with a charge of -1/3." [] synonym: "b" RELATED [ChEBI:] synonym: "b-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36371 name: top quark def: "A third-generation quark with a charge of +2/3." [] synonym: "t" RELATED [ChEBI:] synonym: "t-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36343 name: composite particle def: "A subatomic particle known to have substructure (i.e. consisting of smaller particles)." [] synonym: "composite particles" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:36344 name: hadron def: "Hadron is a subatomic particle which experiences the strong force." [] synonym: "hadrons" RELATED [ChEBI:] is_a: CHEBI:36343 [Term] id: CHEBI:36339 name: baryon def: "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy)." [] synonym: "baryons" RELATED [ChEBI:] is_a: CHEBI:36344 is_a: CHEBI:36340 [Term] id: CHEBI:33253 name: nucleon def: "Heavy nuclear particle: proton or neutron." [] synonym: "nucleons" RELATED [ChEBI:] synonym: "Nukleon" RELATED [ChEBI:] synonym: "nucleon" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleon" EXACT [IUPAC:] synonym: "nucleon" EXACT [IUPAC:] synonym: "Nukleonen" RELATED [ChEBI:] is_a: CHEBI:36339 is_a: CHEBI:36347 [Term] id: CHEBI:33252 name: atomic nucleus def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." [] synonym: "Atomkern" RELATED [ChEBI:] synonym: "nucleus atomi" RELATED [ChEBI:] synonym: "nucleo atomico" RELATED [ChEBI:] synonym: "noyau" RELATED [IUPAC:] synonym: "nucleo" RELATED [IUPAC:] synonym: "noyau atomique" RELATED [ChEBI:] synonym: "Kern" RELATED [ChEBI:] synonym: "nucleus" EXACT IUPAC_NAME [IUPAC:] synonym: "nuclei" RELATED [ChEBI:] relationship: has_part CHEBI:33253 is_a: CHEBI:36347 [Term] id: CHEBI:30222 name: neutron def: "Nuclear particle of zero charge, spin 1/2 and rest mass of 1.008664904(14) u." [] synonym: "neutron" EXACT [ChEBI:] synonym: "neutron" EXACT IUPAC_NAME [IUPAC:] synonym: "n" RELATED [IUPAC:] synonym: "(1)0n" RELATED [ChEBI:] is_a: CHEBI:33253 [Term] id: CHEBI:36365 name: hyperon def: "A baryon which contain one or more strange quarks. Hyperons are short-lived and heavier than nucleons." [] synonym: "hyperons" RELATED [ChEBI:] is_a: CHEBI:36339 [Term] id: CHEBI:36375 name: Delta baryon is_a: CHEBI:36365 [Term] id: CHEBI:36345 name: meson def: "A hadron with zero or integer spin; a strongly interacting boson. The term is derived from the Greek muepsilonsigmaomicronsigma (medium, middle)." [] synonym: "mesons" RELATED [ChEBI:] is_a: CHEBI:36344 is_a: CHEBI:36341 [Term] id: CHEBI:36348 name: pi meson def: "The collective name for zero-spin mesons pi(+), pi(-) and pi(0)." [] synonym: "pi meson" EXACT [ChEBI:] synonym: "pion" EXACT IUPAC_NAME [IUPAC:] synonym: "pi-meson" RELATED [ChEBI:] is_a: CHEBI:36345 [Term] id: CHEBI:36349 name: pi(+) meson def: "A subatomic particle of charge number +1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "positive pion" RELATED [ChEBI:] synonym: "pi(+)" RELATED [ChEBI:] is_a: CHEBI:36348 [Term] id: CHEBI:36350 name: pi(-) meson def: "A subatomic particle of charge number -1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "pi(-)" RELATED [IUPAC:] synonym: "negative pion" RELATED [ChEBI:] is_a: CHEBI:36348 [Term] id: CHEBI:36351 name: pi(0) meson def: "A subatomic particle of zero charge, zero spin and rest mass of 0.1449008(9) u, or 134.9743(8) MeV." [] synonym: "neutral pion" RELATED [ChEBI:] synonym: "pi(0)" RELATED [IUPAC:] is_a: CHEBI:36348 [Term] id: CHEBI:36340 name: fermion def: "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi." [] synonym: "fermions" RELATED [ChEBI:] synonym: "fermion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36342 [Term] id: CHEBI:36341 name: boson def: "Particle of integer spin quantum number following Bose-Einstein statistics. Bosons are named after Satyendra Nath Bose." [] synonym: "boson" EXACT IUPAC_NAME [IUPAC:] synonym: "bosons" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:30212 name: photon alt_id: CHEBI:10581 alt_id: CHEBI:14383 def: "Particle of zero charge, zero rest mass, spin quantum number 1, energy hnu and momentum hnu/c (h is the Planck constant, nu the frequency of radiation and c the speed of light), carrier of electromagnetic force." [] synonym: "foton" RELATED [ChEBI:] synonym: "hnu" RELATED [UniProt:] synonym: "hnu" RELATED [IUPAC:] synonym: "gamma" RELATED [IUPAC:] synonym: "light quantum" RELATED [ChEBI:] synonym: "photon" EXACT IUPAC_NAME [IUPAC:] synonym: "Lichtquant" RELATED [ChEBI:] synonym: "Light" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00205 "KEGG COMPOUND" is_a: CHEBI:36341 [Term] id: CHEBI:36347 name: nuclear particle def: "A nucleus or any of its constituents in any of their energy states." [] synonym: "nuclear particle" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36342 [Term] id: CHEBI:27189 name: unclassifieds is_obsolete: true [Term] id: CHEBI:53461 name: neuropeptide S is_obsolete: true [Term] id: CHEBI:53439 name: calcineurin is_obsolete: true [Term] id: CHEBI:63615 name: peginterferon alfa-2b is_obsolete: true [Term] id: CHEBI:64360 name: tocilizumab is_obsolete: true [Term] id: CHEBI:63583 name: basiliximab is_obsolete: true [Term] id: CHEBI:63585 name: certolizumab pegol is_obsolete: true [Term] id: CHEBI:64357 name: rituximab is_obsolete: true [Term] id: CHEBI:61525 name: ethanoli is_obsolete: true [Term] id: CHEBI:59915 name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate is_obsolete: true [Term] id: CHEBI:60042 name: acyl-monophosphate(2-) is_obsolete: true [Term] id: CHEBI:59090 name: (GlcNAc)2 (Man)8 (Asn)1 beta isoform is_obsolete: true [Term] id: CHEBI:59808 name: 2-oxo monocarboxylate is_obsolete: true [Term] id: CHEBI:59816 name: NTP(-3) is_obsolete: true [Term] id: CHEBI:59817 name: NDP(-2) is_obsolete: true [Term] id: CHEBI:53147 name: cis-hexadec-9-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:52998 name: interleukins is_obsolete: true [Term] id: CHEBI:52999 name: interferon is_obsolete: true [Term] id: CHEBI:53006 name: inositol phosphoceramide B is_obsolete: true [Term] id: CHEBI:53007 name: inositol phosphoceramide C is_obsolete: true [Term] id: CHEBI:53008 name: inositol phosphoceramide D is_obsolete: true [Term] id: CHEBI:51991 name: Feconicuzn is_obsolete: true [Term] id: CHEBI:53061 name: G13045 is_obsolete: true [Term] id: CHEBI:53062 name: G13046 is_obsolete: true [Term] id: CHEBI:64352 name: UDP-N-acetyl-D-glucosamine(2-) is_obsolete: true [Term] id: CHEBI:64402 name: 2-(6-aminohexlylamino)adenosine-3, 5-cyclic monophosphate is_obsolete: true [Term] id: CHEBI:53148 name: cis-octadec-11-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53149 name: cis-tetradec-7-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53150 name: octadecynoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:63602 name: ChEBI infliximab is_obsolete: true [Term] id: CHEBI:63603 name: ChEBI interferon alfa-2a,recombinant is_obsolete: true [Term] id: CHEBI:63604 name: ChEBI ipilimumab is_obsolete: true [Term] id: CHEBI:64867 name: PHS C26 is_obsolete: true [Term] id: CHEBI:64713 name: colicin is_obsolete: true [Term] id: CHEBI:64714 name: group A colicin is_obsolete: true [Term] id: CHEBI:63601 name: ChEBI golimumab is_obsolete: true [Typedef] id: has_part name: has part is_cyclic: false is_transitive: true [Typedef] id: is_conjugate_base_of name: is conjugate base of is_cyclic: true is_transitive: false [Typedef] id: is_conjugate_acid_of name: is conjugate acid of is_cyclic: true is_transitive: false [Typedef] id: is_tautomer_of name: is tautomer of is_cyclic: true is_transitive: true [Typedef] id: is_enantiomer_of name: is enantiomer of is_cyclic: true is_transitive: false [Typedef] id: has_functional_parent name: has functional parent is_cyclic: false is_transitive: false [Typedef] id: has_parent_hydride name: has parent hydride is_cyclic: false is_transitive: false [Typedef] id: is_substituent_group_from name: is substituent group from is_cyclic: false is_transitive: false [Typedef] id: has_role name: has role is_cyclic: false is_transitive: false